For BMRB entry 25611: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): C 168.636 168.636 171.808 -3.172 RESID 2 (G): CA 42.933 42.933 45.153 -2.220 RESID 3 (Q): N 118.136 118.136 123.607 -5.471 RESID 3 (Q): HA 4.603 4.603 4.327 0.276 RESID 3 (Q): C 173.682 173.682 175.295 -1.613 RESID 3 (Q): CA 55.895 55.895 54.300 1.595 RESID 3 (Q): CB 31.096 31.096 30.506 0.590 RESID 3 (Q): H 7.989 7.989 7.920 0.069 RESID 4 (W): N 124.214 124.214 128.204 -3.990 RESID 4 (W): HA 5.145 5.145 4.777 0.368 RESID 4 (W): C 175.151 175.151 175.364 -0.213 RESID 4 (W): CA 58.000 58.000 56.565 1.435 RESID 4 (W): CB 32.615 32.615 29.869 2.746 RESID 4 (W): H 8.964 8.964 8.529 0.435 RESID 5 (Q): N 120.419 120.419 124.712 -4.293 RESID 5 (Q): HA 5.576 5.576 5.483 0.093 RESID 5 (Q): C 174.670 174.670 174.731 -0.061 RESID 5 (Q): CA 53.964 53.964 54.023 -0.059 RESID 5 (Q): CB 32.615 32.615 31.309 1.306 RESID 5 (Q): H 9.100 9.100 8.948 0.152 RESID 6 (I): N 123.595 123.595 130.084 -6.489 RESID 6 (I): HA 4.873 4.873 4.427 0.446 RESID 6 (I): C 174.190 174.190 175.119 -0.929 RESID 6 (I): CA 59.648 59.648 60.813 -1.165 RESID 6 (I): CB 41.291 41.291 37.986 3.305 RESID 6 (I): H 9.324 9.324 8.681 0.643 RESID 7 (K): N 126.672 126.672 129.141 -2.469 RESID 7 (K): HA 5.344 5.344 4.706 0.638 RESID 7 (K): C 175.017 175.017 175.610 -0.593 RESID 7 (K): CA 54.964 54.964 55.562 -0.598 RESID 7 (K): CB 35.036 35.036 32.805 2.231 RESID 7 (K): H 8.856 8.856 8.616 0.240 RESID 8 (I): N 122.466 122.466 125.638 -3.172 RESID 8 (I): HA 4.910 4.910 4.363 0.547 RESID 8 (I): C 174.430 174.430 175.138 -0.708 RESID 8 (I): CA 59.979 59.979 60.522 -0.542 RESID 8 (I): CB 41.386 41.386 38.405 2.981 RESID 8 (I): H 8.934 8.934 8.575 0.359 RESID 9 (Y): N 125.263 125.263 129.455 -4.192 RESID 9 (Y): HA 5.275 5.275 4.588 0.687 RESID 9 (Y): C 175.390 175.390 174.860 0.530 RESID 9 (Y): CA 56.600 56.600 57.588 -0.988 RESID 9 (Y): CB 40.120 40.120 38.194 1.926 RESID 9 (Y): H 9.000 9.000 9.137 -0.137 RESID 10 (S): N 115.822 115.822 121.022 -5.200 RESID 10 (S): HA 4.636 4.636 4.770 -0.134 RESID 10 (S): C 174.083 174.083 174.094 -0.011 RESID 10 (S): CA 57.986 57.986 57.031 0.955 RESID 10 (S): CB 64.962 64.962 64.030 0.932 RESID 10 (S): H 8.206 8.206 8.062 0.144 RESID 11 (E): N 123.684 123.684 126.706 -3.022 RESID 11 (E): HA 4.461 4.461 3.974 0.487 RESID 11 (E): C 175.284 175.284 176.017 -0.733 RESID 11 (E): CA 56.717 56.717 58.789 -2.072 RESID 11 (E): CB 29.811 29.811 30.058 -0.247 RESID 11 (E): H 8.812 8.812 8.838 -0.026 RESID 12 (N): N 115.576 115.576 117.573 -1.997 RESID 12 (N): HA 4.791 4.791 4.773 0.018 RESID 12 (N): CA 55.000 55.000 52.164 2.836 RESID 12 (N): CB 39.441 39.441 40.010 -0.569 RESID 12 (N): H 8.075 8.075 8.167 -0.092 RESID 13 (E): HA 4.253 4.253 4.022 0.231 RESID 13 (E): CA 59.000 59.000 59.544 -0.544 RESID 13 (E): CB 29.000 29.000 29.487 -0.487 RESID 14 (R): HA 4.028 4.028 4.039 -0.011 RESID 14 (R): CA 59.237 59.237 59.049 0.188 RESID 14 (R): CB 31.000 31.000 29.485 1.515 RESID 15 (E): HA 4.048 4.048 4.049 -0.001 RESID 15 (E): C 178.355 178.355 178.786 -0.431 RESID 15 (E): CA 59.348 59.348 60.271 -0.923 RESID 15 (E): CB 29.169 29.169 28.951 0.218 RESID 15 (E): H 7.705 7.705 8.669 -0.964 RESID 16 (F): N 119.437 119.437 119.103 0.334 RESID 16 (F): HA 4.254 4.254 4.364 -0.110 RESID 16 (F): C 176.726 176.726 177.538 -0.812 RESID 16 (F): CA 60.663 60.663 60.376 0.287 RESID 16 (F): CB 38.889 38.889 39.261 -0.372 RESID 16 (F): H 8.053 8.053 7.760 0.293 RESID 17 (R): N 117.585 117.585 118.580 -0.995 RESID 17 (R): HA 3.853 3.853 3.773 0.080 RESID 17 (R): C 179.156 179.156 178.479 0.677 RESID 17 (R): CA 59.149 59.149 59.556 -0.407 RESID 17 (R): CB 29.334 29.334 29.987 -0.653 RESID 17 (R): H 8.247 8.247 8.186 0.061 RESID 18 (E): N 118.621 118.621 119.908 -1.287 RESID 18 (E): HA 4.018 4.018 4.011 0.007 RESID 18 (E): C 178.809 178.809 178.575 0.234 RESID 18 (E): CA 59.149 59.149 59.119 0.030 RESID 18 (E): CB 28.737 28.737 28.973 -0.235 RESID 18 (E): H 8.031 8.031 7.915 0.116 RESID 19 (L): N 121.020 121.020 119.858 1.162 RESID 19 (L): HA 3.883 3.883 3.925 -0.042 RESID 19 (L): C 177.874 177.874 178.995 -1.121 RESID 19 (L): CA 57.939 57.939 57.139 0.800 RESID 19 (L): CB 41.139 41.139 40.538 0.601 RESID 19 (L): H 7.986 7.986 7.301 0.685 RESID 20 (I): N 118.908 118.908 118.976 -0.068 RESID 20 (I): HA 3.083 3.083 3.052 0.031 RESID 20 (I): C 177.447 177.447 178.198 -0.751 RESID 20 (I): CA 64.891 64.891 65.521 -0.630 RESID 20 (I): CB 36.866 36.866 37.337 -0.470 RESID 20 (I): H 8.007 8.007 7.234 0.773 RESID 21 (E): N 117.787 117.787 118.160 -0.373 RESID 21 (E): HA 3.933 3.933 3.943 -0.010 RESID 21 (E): C 178.969 178.969 178.967 0.002 RESID 21 (E): CA 59.098 59.098 59.049 0.049 RESID 21 (E): CB 28.250 28.250 29.357 -1.107 RESID 21 (E): H 7.747 7.747 7.675 0.072 RESID 22 (R): N 117.258 117.258 118.639 -1.381 RESID 22 (R): HA 4.125 4.125 4.070 0.055 RESID 22 (R): C 179.556 179.556 178.734 0.822 RESID 22 (R): CA 57.709 57.709 58.031 -0.322 RESID 22 (R): CB 29.283 29.283 30.029 -0.746 RESID 22 (R): H 7.579 7.579 7.722 -0.143 RESID 23 (L): N 120.111 120.111 119.279 0.832 RESID 23 (L): HA 3.917 3.917 4.111 -0.194 RESID 23 (L): C 180.090 180.090 178.341 1.749 RESID 23 (L): CA 57.477 57.477 56.888 0.589 RESID 23 (L): CB 40.795 40.795 41.062 -0.267 RESID 23 (L): H 8.403 8.403 8.099 0.304 RESID 24 (E): N 117.996 117.996 117.201 0.795 RESID 24 (E): HA 4.165 4.165 4.168 -0.003 RESID 24 (E): C 177.874 177.874 178.653 -0.779 RESID 24 (E): CA 58.389 58.389 59.114 -0.725 RESID 24 (E): CB 28.608 28.608 29.640 -1.032 RESID 24 (E): H 8.400 8.400 7.859 0.541 RESID 25 (E): N 115.852 115.852 116.735 -0.883 RESID 25 (E): HA 4.301 4.301 4.479 -0.178 RESID 25 (E): C 176.930 176.930 177.249 -0.319 RESID 25 (E): CA 56.288 56.288 55.901 0.387 RESID 25 (E): CB 29.205 29.205 30.439 -1.234 RESID 25 (E): H 7.410 7.410 7.751 -0.341 RESID 26 (E): N 118.759 118.759 122.051 -3.292 RESID 26 (E): HA 4.235 4.235 4.319 -0.084 RESID 26 (E): C 175.792 175.792 175.911 -0.119 RESID 26 (E): CA 56.381 56.381 57.005 -0.624 RESID 26 (E): CB 29.025 29.025 29.848 -0.823 RESID 26 (E): H 7.356 7.356 7.946 -0.590 RESID 27 (R): N 121.906 121.906 125.548 -3.642 RESID 27 (R): HA 4.525 4.525 4.596 -0.071 RESID 27 (R): CA 53.261 53.261 53.585 -0.324 RESID 27 (R): CB 31.488 31.488 30.058 1.430 RESID 27 (R): H 8.009 8.009 8.379 -0.370 RESID 28 (P): HA 4.688 4.688 4.592 0.096 RESID 28 (P): C 176.219 176.219 177.090 -0.871 RESID 28 (P): CA 62.818 62.818 64.552 -1.734 RESID 28 (P): CB 34.074 34.074 32.256 1.818 RESID 29 (S): N 117.944 117.944 114.084 3.860 RESID 29 (S): HA 4.339 4.339 4.675 -0.336 RESID 29 (S): C 174.530 174.530 173.601 0.929 RESID 29 (S): CA 60.322 60.322 57.895 2.427 RESID 29 (S): CB 63.372 63.372 63.649 -0.277 RESID 29 (S): H 8.640 8.640 8.231 0.409 RESID 30 (V): N 121.195 121.195 123.992 -2.797 RESID 30 (V): HA 4.444 4.444 3.869 0.575 RESID 30 (V): C 174.884 174.884 175.781 -0.897 RESID 30 (V): CA 60.616 60.616 63.211 -2.595 RESID 30 (V): CB 33.629 33.629 29.954 3.675 RESID 30 (V): H 8.336 8.336 8.281 0.055 RESID 31 (Q): N 124.366 124.366 127.503 -3.137 RESID 31 (Q): HA 4.550 4.550 4.478 0.072 RESID 31 (Q): C 174.483 174.483 174.800 -0.317 RESID 31 (Q): CA 55.362 55.362 55.445 -0.083 RESID 31 (Q): CB 29.747 29.747 29.731 0.016 RESID 31 (Q): H 8.661 8.661 8.004 0.657 RESID 32 (Y): N 119.240 119.240 118.007 1.233 RESID 32 (Y): HA 5.773 5.773 5.553 0.220 RESID 32 (Y): C 173.869 173.869 174.533 -0.664 RESID 32 (Y): CA 55.533 55.533 55.653 -0.120 RESID 32 (Y): CB 42.044 42.044 41.384 0.660 RESID 32 (Y): H 8.098 8.098 8.253 -0.155 RESID 33 (T): N 113.095 113.095 116.164 -3.069 RESID 33 (T): HA 4.556 4.556 4.557 -0.001 RESID 33 (T): C 173.095 173.095 172.229 0.866 RESID 33 (T): CA 60.711 60.711 61.429 -0.719 RESID 33 (T): CB 71.828 71.828 71.299 0.529 RESID 33 (T): H 8.741 8.741 8.879 -0.138 RESID 34 (E): N 126.281 126.281 126.677 -0.396 RESID 34 (E): HA 5.520 5.520 4.990 0.530 RESID 34 (E): C 175.017 175.017 176.257 -1.240 RESID 34 (E): CA 54.673 54.673 55.701 -1.028 RESID 34 (E): CB 31.618 31.618 31.370 0.248 RESID 34 (E): H 9.205 9.205 8.714 0.491 RESID 35 (T): N 117.827 117.827 124.617 -6.790 RESID 35 (T): HA 4.713 4.713 4.700 0.013 RESID 35 (T): C 172.908 172.908 173.166 -0.258 RESID 35 (T): CA 60.514 60.514 61.471 -0.957 RESID 35 (T): CB 71.081 71.081 71.276 -0.195 RESID 35 (T): H 8.866 8.866 8.865 0.001 RESID 36 (T): N 117.798 117.798 123.536 -5.738 RESID 36 (T): HA 4.980 4.980 4.791 0.189 RESID 36 (T): C 173.869 173.869 174.365 -0.496 RESID 36 (T): CA 61.482 61.482 63.268 -1.786 RESID 36 (T): CB 69.884 69.884 68.936 0.948 RESID 36 (T): H 8.454 8.454 8.707 -0.253 RESID 37 (R): N 125.152 125.152 127.641 -2.489 RESID 37 (R): HA 4.529 4.529 4.509 0.020 RESID 37 (R): C 176.085 176.085 175.577 0.508 RESID 37 (R): CA 55.281 55.281 54.444 0.837 RESID 37 (R): CB 31.988 31.988 30.579 1.409 RESID 37 (R): H 8.450 8.450 8.618 -0.168 RESID 38 (N): N 124.576 124.576 122.861 1.715 RESID 38 (N): HA 4.408 4.408 4.409 -0.001 RESID 38 (N): C 175.017 175.017 175.054 -0.037 RESID 38 (N): CA 54.156 54.156 53.975 0.181 RESID 38 (N): CB 37.252 37.252 37.126 0.126 RESID 38 (N): H 9.581 9.581 9.297 0.284 RESID 39 (G): N 103.892 103.892 103.066 0.826 RESID 39 (G): C 173.522 173.522 174.102 -0.580 RESID 39 (G): CA 45.159 45.159 44.732 0.427 RESID 39 (G): H 8.607 8.607 8.298 0.309 RESID 40 (R): N 120.550 120.550 122.472 -1.922 RESID 40 (R): HA 4.625 4.625 4.226 0.399 RESID 40 (R): C 175.071 175.071 175.266 -0.195 RESID 40 (R): CA 55.235 55.235 56.056 -0.821 RESID 40 (R): CB 31.466 31.466 31.146 0.320 RESID 40 (R): H 7.794 7.794 7.714 0.080 RESID 41 (R): N 124.986 124.986 121.929 3.057 RESID 41 (R): HA 4.650 4.650 4.464 0.186 RESID 41 (R): C 175.071 175.071 174.971 0.100 RESID 41 (R): CA 55.761 55.761 55.053 0.708 RESID 41 (R): CB 30.487 30.487 29.646 0.841 RESID 41 (R): H 8.670 8.670 8.658 0.012 RESID 42 (Q): N 121.577 121.577 122.547 -0.970 RESID 42 (Q): HA 5.292 5.292 5.100 0.192 RESID 42 (Q): C 174.163 174.163 174.145 0.018 RESID 42 (Q): CA 53.814 53.814 53.515 0.299 RESID 42 (Q): CB 32.463 32.463 31.718 0.745 RESID 42 (Q): H 8.798 8.798 8.640 0.158 RESID 43 (L): N 125.904 125.904 124.750 1.154 RESID 43 (L): HA 5.338 5.338 5.164 0.174 RESID 43 (L): C 175.525 175.525 175.735 -0.210 RESID 43 (L): CA 53.275 53.275 53.842 -0.567 RESID 43 (L): CB 46.125 46.125 44.726 1.399 RESID 43 (L): H 9.067 9.067 8.561 0.506 RESID 44 (T): N 119.669 119.669 125.163 -5.494 RESID 44 (T): HA 5.247 5.247 4.507 0.740 RESID 44 (T): C 173.843 173.843 173.837 0.006 RESID 44 (T): CA 61.850 61.850 63.046 -1.196 RESID 44 (T): CB 69.934 69.934 68.501 1.433 RESID 44 (T): H 8.863 8.863 8.939 -0.076 RESID 45 (I): N 128.542 128.542 128.390 0.152 RESID 45 (I): HA 4.773 4.773 4.664 0.109 RESID 45 (I): C 174.323 174.323 175.193 -0.870 RESID 45 (I): CA 60.209 60.209 60.448 -0.239 RESID 45 (I): CB 41.435 41.435 39.938 1.497 RESID 45 (I): H 9.473 9.473 8.811 0.662 RESID 46 (R): N 125.510 125.510 126.549 -1.039 RESID 46 (R): HA 5.504 5.504 5.303 0.201 RESID 46 (R): C 175.231 175.231 175.266 -0.035 RESID 46 (R): CA 54.470 54.470 54.959 -0.489 RESID 46 (R): CB 33.049 33.049 33.032 0.017 RESID 46 (R): H 8.834 8.834 8.760 0.074 RESID 47 (S): N 113.644 113.644 119.538 -5.894 RESID 47 (S): HA 4.785 4.785 5.226 -0.441 RESID 47 (S): C 173.442 173.442 174.752 -1.310 RESID 47 (S): CA 57.876 57.876 57.047 0.829 RESID 47 (S): CB 65.013 65.013 65.607 -0.594 RESID 47 (S): H 8.538 8.538 8.567 -0.029 RESID 48 (N): N 124.083 124.083 118.530 5.553 RESID 48 (N): HA 5.499 5.499 4.819 0.680 RESID 48 (N): C 174.430 174.430 174.898 -0.468 RESID 48 (N): CA 53.083 53.083 53.707 -0.624 RESID 48 (N): CB 39.001 39.001 39.657 -0.656 RESID 48 (N): H 8.956 8.956 8.657 0.299 RESID 49 (D): N 121.236 121.236 119.087 2.149 RESID 49 (D): HA 4.960 4.960 4.725 0.235 RESID 49 (D): C 174.777 174.777 175.445 -0.668 RESID 49 (D): CA 52.535 52.535 52.945 -0.410 RESID 49 (D): CB 42.745 42.745 43.658 -0.913 RESID 49 (D): H 8.547 8.547 7.801 0.746 RESID 50 (K): N 128.272 128.272 123.457 4.815 RESID 50 (K): HA 2.878 2.878 3.102 -0.224 RESID 50 (K): C 177.047 177.047 178.274 -1.227 RESID 50 (K): CA 58.544 58.544 57.860 0.684 RESID 50 (K): CB 31.967 31.967 32.114 -0.147 RESID 50 (K): H 8.684 8.684 8.421 0.263 RESID 51 (N): N 114.771 114.771 117.601 -2.830 RESID 51 (N): HA 4.287 4.287 4.355 -0.068 RESID 51 (N): C 177.928 177.928 177.014 0.914 RESID 51 (N): CA 56.083 56.083 56.436 -0.353 RESID 51 (N): CB 37.575 37.575 38.301 -0.726 RESID 51 (N): H 8.042 8.042 8.050 -0.008 RESID 52 (E): N 121.020 121.020 121.376 -0.356 RESID 52 (E): HA 4.006 4.006 3.947 0.059 RESID 52 (E): C 177.581 177.581 178.772 -1.191 RESID 52 (E): CA 58.916 58.916 59.300 -0.384 RESID 52 (E): CB 28.434 28.434 29.541 -1.107 RESID 52 (E): H 7.609 7.609 7.592 0.017 RESID 53 (V): N 119.048 119.048 118.817 0.231 RESID 53 (V): HA 3.328 3.328 3.610 -0.282 RESID 53 (V): C 176.860 176.860 178.152 -1.292 RESID 53 (V): CA 66.555 66.555 66.693 -0.138 RESID 53 (V): CB 30.760 30.760 31.404 -0.644 RESID 53 (V): H 7.679 7.679 7.630 0.049 RESID 54 (D): N 118.766 118.766 118.256 0.510 RESID 54 (D): HA 4.250 4.250 4.363 -0.113 RESID 54 (D): C 178.969 178.969 178.495 0.474 RESID 54 (D): CA 57.245 57.245 56.866 0.379 RESID 54 (D): CB 39.258 39.258 40.721 -1.463 RESID 54 (D): H 8.153 8.153 7.675 0.478 RESID 55 (R): N 120.845 120.845 118.499 2.346 RESID 55 (R): HA 4.060 4.060 4.129 -0.069 RESID 55 (R): C 179.263 179.263 178.838 0.425 RESID 55 (R): CA 59.357 59.357 58.065 1.292 RESID 55 (R): CB 29.778 29.778 29.881 -0.103 RESID 55 (R): H 7.675 7.675 7.833 -0.158 RESID 56 (I): N 121.195 121.195 120.588 0.607 RESID 56 (I): HA 3.621 3.621 3.753 -0.132 RESID 56 (I): C 177.794 177.794 177.804 -0.010 RESID 56 (I): CA 64.787 64.787 65.107 -0.320 RESID 56 (I): CB 37.398 37.398 37.726 -0.328 RESID 56 (I): H 8.302 8.302 7.527 0.775 RESID 57 (L): N 119.554 119.554 118.896 0.658 RESID 57 (L): HA 3.823 3.823 3.960 -0.137 RESID 57 (L): C 178.969 178.969 178.929 0.040 RESID 57 (L): CA 58.403 58.403 57.685 0.718 RESID 57 (L): CB 41.141 41.141 41.399 -0.258 RESID 57 (L): H 8.555 8.555 8.016 0.539 RESID 58 (E): N 117.828 117.828 118.370 -0.542 RESID 58 (E): HA 4.035 4.035 4.068 -0.033 RESID 58 (E): C 178.515 178.515 178.785 -0.270 RESID 58 (E): CA 59.113 59.113 58.730 0.383 RESID 58 (E): CB 28.489 28.489 29.298 -0.809 RESID 58 (E): H 7.693 7.693 7.932 -0.239 RESID 59 (E): N 119.258 119.258 120.224 -0.966 RESID 59 (E): HA 4.038 4.038 4.046 -0.008 RESID 59 (E): C 179.076 179.076 179.054 0.022 RESID 59 (E): CA 58.896 58.896 58.903 -0.007 RESID 59 (E): CB 28.622 28.622 29.318 -0.696 RESID 59 (E): H 7.818 7.818 7.708 0.110 RESID 60 (V): N 119.251 119.251 119.309 -0.058 RESID 60 (V): HA 3.454 3.454 3.674 -0.220 RESID 60 (V): C 177.153 177.153 177.052 0.101 RESID 60 (V): CA 66.286 66.286 65.822 0.464 RESID 60 (V): CB 31.310 31.310 31.859 -0.549 RESID 60 (V): H 8.648 8.648 8.369 0.279 RESID 61 (R): N 117.466 117.466 118.701 -1.235 RESID 61 (R): HA 4.043 4.043 4.202 -0.159 RESID 61 (R): C 177.821 177.821 178.054 -0.233 RESID 61 (R): CA 58.917 58.917 57.791 1.126 RESID 61 (R): CB 29.625 29.625 29.721 -0.096 RESID 61 (R): H 7.976 7.976 7.559 0.417 RESID 62 (R): N 115.261 115.261 119.242 -3.981 RESID 62 (R): HA 4.139 4.139 4.331 -0.192 RESID 62 (R): C 177.848 177.848 178.006 -0.158 RESID 62 (R): CA 57.864 57.864 57.343 0.521 RESID 62 (R): CB 30.623 30.623 30.145 0.478 RESID 62 (R): H 7.551 7.551 7.600 -0.049 RESID 63 (K): N 116.374 116.374 117.062 -0.688 RESID 63 (K): HA 4.371 4.371 4.268 0.103 RESID 63 (K): C 176.860 176.860 177.228 -0.368 RESID 63 (K): CA 56.561 56.561 57.706 -1.145 RESID 63 (K): CB 33.477 33.477 33.504 -0.027 RESID 63 (K): H 8.019 8.019 8.078 -0.059 RESID 64 (V): N 118.101 118.101 113.028 5.073 RESID 64 (V): HA 4.564 4.564 4.852 -0.288 RESID 64 (V): CA 60.821 60.821 58.420 2.401 RESID 64 (V): CB 31.433 31.433 31.194 0.239 RESID 64 (V): H 8.476 8.476 7.685 0.791 RESID 65 (P): HA 4.462 4.462 4.403 0.059 RESID 65 (P): C 177.554 177.554 177.159 0.395 RESID 65 (P): CA 64.415 64.415 64.825 -0.410 RESID 65 (P): CB 31.967 31.967 31.886 0.081 RESID 66 (N): N 114.861 114.861 116.372 -1.511 RESID 66 (N): HA 4.763 4.763 4.673 0.090 RESID 66 (N): C 175.525 175.525 175.320 0.205 RESID 66 (N): CA 53.153 53.153 53.646 -0.493 RESID 66 (N): CB 38.075 38.075 38.716 -0.641 RESID 66 (N): H 8.587 8.587 8.015 0.572 RESID 67 (A): N 122.886 122.886 123.988 -1.102 RESID 67 (A): HA 4.388 4.388 4.322 0.066 RESID 67 (A): C 177.340 177.340 177.246 0.094 RESID 67 (A): CA 52.729 52.729 52.500 0.229 RESID 67 (A): CB 18.573 18.573 19.141 -0.568 RESID 67 (A): H 7.888 7.888 7.402 0.486 RESID 68 (R): N 121.922 121.922 126.514 -4.592 RESID 68 (R): HA 4.633 4.633 4.322 0.311 RESID 68 (R): C 174.964 174.964 175.256 -0.292 RESID 68 (R): CA 55.338 55.338 55.078 0.260 RESID 68 (R): CB 30.958 30.958 29.885 1.073 RESID 68 (R): H 8.459 8.459 8.402 0.057 RESID 69 (V): N 123.012 123.012 126.298 -3.286 RESID 69 (V): HA 5.020 5.020 5.088 -0.068 RESID 69 (V): C 175.498 175.498 176.411 -0.913 RESID 69 (V): CA 61.025 61.025 61.086 -0.061 RESID 69 (V): CB 34.327 34.327 33.039 1.288 RESID 69 (V): H 8.498 8.498 8.216 0.282 RESID 70 (R): N 125.842 125.842 128.098 -2.256 RESID 70 (R): HA 4.766 4.766 4.687 0.079 RESID 70 (R): C 174.724 174.724 174.596 0.128 RESID 70 (R): CA 55.000 55.000 54.617 0.383 RESID 70 (R): CB 32.900 32.900 32.708 0.192 RESID 70 (R): H 9.037 9.037 8.716 0.321 RESID 71 (E): N 126.956 126.956 129.401 -2.445 RESID 71 (E): HA 5.378 5.378 4.801 0.577 RESID 71 (E): C 175.098 175.098 175.982 -0.884 RESID 71 (E): CA 54.704 54.704 56.084 -1.380 RESID 71 (E): CB 30.803 30.803 30.282 0.521 RESID 71 (E): H 9.178 9.178 8.832 0.346 RESID 72 (T): N 117.998 117.998 120.328 -2.330 RESID 72 (T): HA 4.670 4.670 4.641 0.029 RESID 72 (T): C 172.561 172.561 173.759 -1.198 RESID 72 (T): CA 60.856 60.856 61.063 -0.207 RESID 72 (T): CB 71.578 71.578 69.790 1.788 RESID 72 (T): H 9.028 9.028 8.961 0.067 RESID 73 (E): N 123.883 123.883 128.436 -4.553 RESID 73 (E): HA 4.550 4.550 4.487 0.063 RESID 73 (E): C 176.432 176.432 176.228 0.204 RESID 73 (E): CA 55.219 55.219 55.428 -0.209 RESID 73 (E): CB 30.529 30.529 29.763 0.766 RESID 73 (E): H 8.549 8.549 9.026 -0.477 RESID 74 (T): N 117.513 117.513 125.447 -7.934 RESID 74 (T): HA 4.309 4.309 4.308 0.001 RESID 74 (T): C 174.911 174.911 173.708 1.203 RESID 74 (T): CA 61.789 61.789 62.863 -1.074 RESID 74 (T): CB 69.590 69.590 67.687 1.903 RESID 74 (T): H 8.427 8.427 8.508 -0.081 RESID 75 (G): N 111.048 111.048 112.751 -1.703 RESID 75 (G): C 174.270 174.270 174.253 0.017 RESID 75 (G): CA 45.142 45.142 45.654 -0.512 RESID 75 (G): H 8.400 8.400 7.635 0.765 RESID 76 (S): N 115.611 115.611 116.682 -1.071 RESID 76 (S): HA 4.369 4.369 4.440 -0.071 RESID 76 (S): C 174.831 174.831 175.247 -0.416 RESID 76 (S): CA 58.402 58.402 59.115 -0.713 RESID 76 (S): CB 63.701 63.701 63.591 0.110 RESID 76 (S): H 8.249 8.249 8.152 0.097 RESID 77 (L): N 123.994 123.994 123.796 0.198 RESID 77 (L): HA 4.281 4.281 4.399 -0.118 RESID 77 (L): C 177.314 177.314 175.941 1.373 RESID 77 (L): CA 55.022 55.022 54.162 0.860 RESID 77 (L): CB 41.943 41.943 39.669 2.274 RESID 77 (L): H 8.310 8.310 8.155 0.155 RESID 78 (E): N 120.798 120.798 119.921 0.877 RESID 78 (E): HA 4.150 4.150 4.262 -0.112 RESID 78 (E): C 176.192 176.192 176.241 -0.049 RESID 78 (E): CA 56.511 56.511 55.278 1.233 RESID 78 (E): CB 29.801 29.801 30.301 -0.500 RESID 78 (E): H 8.202 8.202 7.460 0.742 RESID 79 (H): N 118.993 118.993 118.374 0.619 RESID 79 (H): HA 4.650 4.650 4.458 0.192 RESID 79 (H): C 174.163 174.163 175.099 -0.936 RESID 79 (H): CA 55.352 55.352 56.360 -1.008 RESID 79 (H): CB 28.694 28.694 29.395 -0.701 RESID 79 (H): H 8.492 8.492 8.195 0.297 RESID 80 (H): N 119.027 119.027 123.167 -4.140 RESID 80 (H): HA 4.652 4.652 4.563 0.089 RESID 80 (H): C 174.136 174.136 175.912 -1.776 RESID 80 (H): CA 55.057 55.057 55.625 -0.568 RESID 80 (H): CB 28.548 28.548 30.889 -2.341 RESID 80 (H): H 8.545 8.545 8.735 -0.190 RESID 81 (H): N 119.621 119.621 122.662 -3.041 RESID 81 (H): HA 4.671 4.671 4.624 0.047 RESID 81 (H): C 174.163 174.163 174.693 -0.530 RESID 81 (H): CA 55.163 55.163 56.270 -1.107 RESID 81 (H): CB 28.669 28.669 28.579 0.090 RESID 81 (H): H 8.665 8.665 8.692 -0.027 RESID 82 (H): N 120.375 120.375 126.381 -6.006 RESID 82 (H): HA 4.687 4.687 4.691 -0.004 RESID 82 (H): C 173.896 173.896 173.683 0.213 RESID 82 (H): CA 55.182 55.182 55.573 -0.391 RESID 82 (H): CB 28.792 28.792 31.856 -3.064 RESID 82 (H): H 8.703 8.703 7.956 0.747 RESID 83 (H): N 120.673 120.673 122.018 -1.345 RESID 83 (H): HA 4.680 4.680 4.516 0.164 RESID 83 (H): C 173.442 173.442 174.738 -1.296 RESID 83 (H): CA 55.314 55.314 55.417 -0.103 RESID 83 (H): CB 28.703 28.703 30.001 -1.298 RESID 83 (H): H 8.597 8.597 7.900 0.697 N HA C CA CB H RESID 3 (Q): -5.471 0.276 -1.613 1.595 0.590 0.069 RESID 4 (W): -3.990 0.368 -0.213 1.435 2.746 0.435 RESID 5 (Q): -4.293 0.093 -0.061 -0.059 1.306 0.152 RESID 6 (I): -6.489 0.446 -0.929 -1.165 3.305 0.643 RESID 7 (K): -2.469 0.638 -0.593 -0.598 2.231 0.240 RESID 8 (I): -3.172 0.547 -0.708 -0.542 2.981 0.359 RESID 9 (Y): -4.192 0.687 0.530 -0.988 1.926 -0.137 RESID 10 (S): -5.200 -0.134 -0.011 0.955 0.932 0.144 RESID 11 (E): -3.022 0.487 -0.733 -2.072 -0.247 -0.026 RESID 12 (N): -1.997 0.018 ----- 2.836 -0.569 -0.092 RESID 13 (E): ----- 0.231 ----- -0.544 -0.487 ----- RESID 14 (R): ----- -0.011 ----- 0.188 1.515 ----- RESID 15 (E): ----- -0.001 -0.431 -0.923 0.218 -0.964 RESID 16 (F): 0.334 -0.110 -0.812 0.287 -0.372 0.293 RESID 17 (R): -0.995 0.080 0.677 -0.407 -0.653 0.061 RESID 18 (E): -1.287 0.007 0.234 0.030 -0.235 0.116 RESID 19 (L): 1.162 -0.042 -1.121 0.800 0.601 0.685 RESID 20 (I): -0.068 0.031 -0.751 -0.630 -0.470 0.773 RESID 21 (E): -0.373 -0.010 0.002 0.049 -1.107 0.072 RESID 22 (R): -1.381 0.055 0.822 -0.322 -0.746 -0.143 RESID 23 (L): 0.832 -0.194 1.749 0.589 -0.267 0.304 RESID 24 (E): 0.795 -0.003 -0.779 -0.725 -1.032 0.541 RESID 25 (E): -0.883 -0.178 -0.319 0.387 -1.234 -0.341 RESID 26 (E): -3.292 -0.084 -0.119 -0.624 -0.823 -0.590 RESID 27 (R): -3.642 -0.071 ----- -0.324 1.430 -0.370 RESID 28 (P): ----- 0.096 -0.871 -1.734 1.818 ----- RESID 29 (S): 3.860 -0.336 0.929 2.427 -0.277 0.409 RESID 30 (V): -2.797 0.575 -0.897 -2.595 3.675 0.055 RESID 31 (Q): -3.137 0.072 -0.317 -0.083 0.016 0.657 RESID 32 (Y): 1.233 0.220 -0.664 -0.120 0.660 -0.155 RESID 33 (T): -3.069 -0.001 0.866 -0.719 0.529 -0.138 RESID 34 (E): -0.396 0.530 -1.240 -1.028 0.248 0.491 RESID 35 (T): -6.790 0.013 -0.258 -0.957 -0.195 0.001 RESID 36 (T): -5.738 0.189 -0.496 -1.786 0.948 -0.253 RESID 37 (R): -2.489 0.020 0.508 0.837 1.409 -0.168 RESID 38 (N): 1.715 -0.001 -0.037 0.181 0.126 0.284 RESID 39 (G): 0.826 ----- -0.580 0.427 ----- 0.309 RESID 40 (R): -1.922 0.399 -0.195 -0.821 0.320 0.080 RESID 41 (R): 3.057 0.186 0.100 0.708 0.841 0.012 RESID 42 (Q): -0.970 0.192 0.018 0.299 0.745 0.158 RESID 43 (L): 1.154 0.174 -0.210 -0.567 1.399 0.506 RESID 44 (T): -5.494 0.740 0.006 -1.196 1.433 -0.076 RESID 45 (I): 0.152 0.109 -0.870 -0.239 1.497 0.662 RESID 46 (R): -1.039 0.201 -0.035 -0.489 0.017 0.074 RESID 47 (S): -5.894 -0.441 -1.310 0.829 -0.594 -0.029 RESID 48 (N): 5.553 0.680 -0.468 -0.624 -0.656 0.299 RESID 49 (D): 2.149 0.235 -0.668 -0.410 -0.913 0.746 RESID 50 (K): 4.815 -0.224 -1.227 0.684 -0.147 0.263 RESID 51 (N): -2.830 -0.068 0.914 -0.353 -0.726 -0.008 RESID 52 (E): -0.356 0.059 -1.191 -0.384 -1.107 0.017 RESID 53 (V): 0.231 -0.282 -1.292 -0.138 -0.644 0.049 RESID 54 (D): 0.510 -0.113 0.474 0.379 -1.463 0.478 RESID 55 (R): 2.346 -0.069 0.425 1.292 -0.103 -0.158 RESID 56 (I): 0.607 -0.132 -0.010 -0.320 -0.328 0.775 RESID 57 (L): 0.658 -0.137 0.040 0.718 -0.258 0.539 RESID 58 (E): -0.542 -0.033 -0.270 0.383 -0.809 -0.239 RESID 59 (E): -0.966 -0.008 0.022 -0.007 -0.696 0.110 RESID 60 (V): -0.058 -0.220 0.101 0.464 -0.549 0.279 RESID 61 (R): -1.235 -0.159 -0.233 1.126 -0.096 0.417 RESID 62 (R): -3.981 -0.192 -0.158 0.521 0.478 -0.049 RESID 63 (K): -0.688 0.103 -0.368 -1.145 -0.027 -0.059 RESID 64 (V): 5.073 -0.288 ----- 2.401 0.239 0.791 RESID 65 (P): ----- 0.059 0.395 -0.410 0.081 ----- RESID 66 (N): -1.511 0.090 0.205 -0.493 -0.641 0.572 RESID 67 (A): -1.102 0.066 0.094 0.229 -0.568 0.486 RESID 68 (R): -4.592 0.311 -0.292 0.260 1.073 0.057 RESID 69 (V): -3.286 -0.068 -0.913 -0.061 1.288 0.282 RESID 70 (R): -2.256 0.079 0.128 0.383 0.192 0.321 RESID 71 (E): -2.445 0.577 -0.884 -1.380 0.521 0.346 RESID 72 (T): -2.330 0.029 -1.198 -0.207 1.788 0.067 RESID 73 (E): -4.553 0.063 0.204 -0.209 0.766 -0.477 RESID 74 (T): -7.934 0.001 1.203 -1.074 1.903 -0.081 RESID 75 (G): -1.703 ----- 0.017 -0.512 ----- 0.765 RESID 76 (S): -1.071 -0.071 -0.416 -0.713 0.110 0.097 RESID 77 (L): 0.198 -0.118 1.373 0.860 2.274 0.155 RESID 78 (E): 0.877 -0.112 -0.049 1.233 -0.500 0.742 RESID 79 (H): 0.619 0.192 -0.936 -1.008 -0.701 0.297 RESID 80 (H): -4.140 0.089 -1.776 -0.568 -2.341 -0.190 RESID 81 (H): -3.041 0.047 -0.530 -1.107 0.090 -0.027 RESID 82 (H): -6.006 -0.004 0.213 -0.391 -3.064 0.747 RESID 83 (H): -1.345 0.164 -1.296 -0.103 -1.298 0.697 DATA CS_STAT_INFO N RMS: 3.141 ppm Count: 76 Average Difference: 1.463 +/- 2.798 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 79 Average Difference: -0.084 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.817 ppm Count: 77 Average Difference: 0.289 +/- 0.769 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 82 Average Difference: 0.126 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 1.233 ppm Count: 79 Average Difference: -0.245 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 77 Average Difference: -0.185 +/- 0.354 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): C 168.636 168.636 171.817 -3.181 RESID 2 (G): CA 42.933 42.933 44.193 -1.260 RESID 3 (Q): N 118.136 118.136 120.635 -2.499 RESID 3 (Q): HA 4.603 4.603 4.157 0.446 RESID 3 (Q): C 173.682 173.682 175.601 -1.919 RESID 3 (Q): CA 55.895 55.895 54.925 0.970 RESID 3 (Q): CB 31.096 31.096 30.173 0.923 RESID 3 (Q): H 7.989 7.989 7.832 0.157 RESID 4 (W): N 124.214 124.214 127.292 -3.078 RESID 4 (W): HA 5.145 5.145 4.814 0.331 RESID 4 (W): C 175.151 175.151 175.650 -0.499 RESID 4 (W): CA 58.000 58.000 56.797 1.203 RESID 4 (W): CB 32.615 32.615 30.544 2.071 RESID 4 (W): H 8.964 8.964 8.907 0.057 RESID 5 (Q): N 120.419 120.419 122.361 -1.942 RESID 5 (Q): HA 5.576 5.576 5.423 0.153 RESID 5 (Q): C 174.670 174.670 174.420 0.250 RESID 5 (Q): CA 53.964 53.964 54.779 -0.815 RESID 5 (Q): CB 32.615 32.615 32.724 -0.109 RESID 5 (Q): H 9.100 9.100 8.507 0.593 RESID 6 (I): N 123.595 123.595 129.275 -5.680 RESID 6 (I): HA 4.873 4.873 4.499 0.374 RESID 6 (I): C 174.190 174.190 175.076 -0.886 RESID 6 (I): CA 59.648 59.648 60.764 -1.116 RESID 6 (I): CB 41.291 41.291 38.516 2.775 RESID 6 (I): H 9.324 9.324 9.169 0.155 RESID 7 (K): N 126.672 126.672 129.103 -2.431 RESID 7 (K): HA 5.344 5.344 4.695 0.649 RESID 7 (K): C 175.017 175.017 175.451 -0.434 RESID 7 (K): CA 54.964 54.964 55.347 -0.383 RESID 7 (K): CB 35.036 35.036 32.821 2.215 RESID 7 (K): H 8.856 8.856 8.706 0.150 RESID 8 (I): N 122.466 122.466 125.590 -3.124 RESID 8 (I): HA 4.910 4.910 4.252 0.658 RESID 8 (I): C 174.430 174.430 175.305 -0.875 RESID 8 (I): CA 59.979 59.979 60.640 -0.661 RESID 8 (I): CB 41.386 41.386 38.189 3.197 RESID 8 (I): H 8.934 8.934 8.458 0.476 RESID 9 (Y): N 125.263 125.263 129.197 -3.934 RESID 9 (Y): HA 5.275 5.275 4.795 0.480 RESID 9 (Y): C 175.390 175.390 174.599 0.791 RESID 9 (Y): CA 56.600 56.600 57.411 -0.811 RESID 9 (Y): CB 40.120 40.120 38.366 1.754 RESID 9 (Y): H 9.000 9.000 9.095 -0.095 RESID 10 (S): N 115.822 115.822 116.062 -0.240 RESID 10 (S): HA 4.636 4.636 4.896 -0.260 RESID 10 (S): C 174.083 174.083 174.002 0.081 RESID 10 (S): CA 57.986 57.986 56.483 1.503 RESID 10 (S): CB 64.962 64.962 65.110 -0.148 RESID 10 (S): H 8.206 8.206 8.079 0.127 RESID 11 (E): N 123.684 123.684 124.482 -0.798 RESID 11 (E): HA 4.461 4.461 4.303 0.158 RESID 11 (E): C 175.284 175.284 175.896 -0.612 RESID 11 (E): CA 56.717 56.717 55.633 1.084 RESID 11 (E): CB 29.811 29.811 30.498 -0.687 RESID 11 (E): H 8.812 8.812 8.703 0.109 RESID 12 (N): N 115.576 115.576 120.913 -5.337 RESID 12 (N): HA 4.791 4.791 4.747 0.044 RESID 12 (N): CA 55.000 55.000 52.448 2.552 RESID 12 (N): CB 39.441 39.441 39.470 -0.029 RESID 12 (N): H 8.075 8.075 7.537 0.538 RESID 13 (E): HA 4.253 4.253 3.978 0.275 RESID 13 (E): CA 59.000 59.000 60.480 -1.480 RESID 13 (E): CB 29.000 29.000 29.886 -0.886 RESID 14 (R): HA 4.028 4.028 4.072 -0.044 RESID 14 (R): CA 59.237 59.237 58.931 0.306 RESID 14 (R): CB 31.000 31.000 29.554 1.446 RESID 15 (E): HA 4.048 4.048 4.029 0.019 RESID 15 (E): C 178.355 178.355 179.027 -0.672 RESID 15 (E): CA 59.348 59.348 59.701 -0.353 RESID 15 (E): CB 29.169 29.169 29.070 0.099 RESID 15 (E): H 7.705 7.705 8.518 -0.813 RESID 16 (F): N 119.437 119.437 119.191 0.246 RESID 16 (F): HA 4.254 4.254 4.266 -0.012 RESID 16 (F): C 176.726 176.726 177.641 -0.915 RESID 16 (F): CA 60.663 60.663 60.806 -0.143 RESID 16 (F): CB 38.889 38.889 39.296 -0.407 RESID 16 (F): H 8.053 8.053 8.123 -0.070 RESID 17 (R): N 117.585 117.585 119.215 -1.630 RESID 17 (R): HA 3.853 3.853 3.733 0.120 RESID 17 (R): C 179.156 179.156 178.630 0.526 RESID 17 (R): CA 59.149 59.149 59.727 -0.578 RESID 17 (R): CB 29.334 29.334 30.009 -0.675 RESID 17 (R): H 8.247 8.247 7.923 0.324 RESID 18 (E): N 118.621 118.621 119.308 -0.687 RESID 18 (E): HA 4.018 4.018 4.188 -0.170 RESID 18 (E): C 178.809 178.809 178.723 0.086 RESID 18 (E): CA 59.149 59.149 59.320 -0.171 RESID 18 (E): CB 28.737 28.737 29.332 -0.595 RESID 18 (E): H 8.031 8.031 8.073 -0.042 RESID 19 (L): N 121.020 121.020 119.667 1.353 RESID 19 (L): HA 3.883 3.883 3.970 -0.087 RESID 19 (L): C 177.874 177.874 178.855 -0.981 RESID 19 (L): CA 57.939 57.939 57.438 0.501 RESID 19 (L): CB 41.139 41.139 40.895 0.244 RESID 19 (L): H 7.986 7.986 7.275 0.711 RESID 20 (I): N 118.908 118.908 118.766 0.142 RESID 20 (I): HA 3.083 3.083 3.122 -0.039 RESID 20 (I): C 177.447 177.447 177.949 -0.502 RESID 20 (I): CA 64.891 64.891 65.319 -0.427 RESID 20 (I): CB 36.866 36.866 37.132 -0.266 RESID 20 (I): H 8.007 8.007 7.198 0.809 RESID 21 (E): N 117.787 117.787 118.700 -0.913 RESID 21 (E): HA 3.933 3.933 3.909 0.024 RESID 21 (E): C 178.969 178.969 179.083 -0.114 RESID 21 (E): CA 59.098 59.098 59.295 -0.197 RESID 21 (E): CB 28.250 28.250 29.262 -1.012 RESID 21 (E): H 7.747 7.747 7.983 -0.236 RESID 22 (R): N 117.258 117.258 119.450 -2.192 RESID 22 (R): HA 4.125 4.125 4.044 0.081 RESID 22 (R): C 179.556 179.556 178.551 1.005 RESID 22 (R): CA 57.709 57.709 57.841 -0.132 RESID 22 (R): CB 29.283 29.283 29.417 -0.134 RESID 22 (R): H 7.579 7.579 7.750 -0.171 RESID 23 (L): N 120.111 120.111 119.251 0.860 RESID 23 (L): HA 3.917 3.917 4.087 -0.170 RESID 23 (L): C 180.090 180.090 178.664 1.426 RESID 23 (L): CA 57.477 57.477 57.085 0.392 RESID 23 (L): CB 40.795 40.795 40.466 0.329 RESID 23 (L): H 8.403 8.403 7.985 0.418 RESID 24 (E): N 117.996 117.996 116.287 1.709 RESID 24 (E): HA 4.165 4.165 4.215 -0.050 RESID 24 (E): C 177.874 177.874 177.902 -0.028 RESID 24 (E): CA 58.389 58.389 58.404 -0.015 RESID 24 (E): CB 28.608 28.608 29.559 -0.951 RESID 24 (E): H 8.400 8.400 7.573 0.827 RESID 25 (E): N 115.852 115.852 117.103 -1.251 RESID 25 (E): HA 4.301 4.301 4.382 -0.081 RESID 25 (E): C 176.930 176.930 177.208 -0.278 RESID 25 (E): CA 56.288 56.288 56.538 -0.251 RESID 25 (E): CB 29.205 29.205 30.242 -1.037 RESID 25 (E): H 7.410 7.410 7.671 -0.261 RESID 26 (E): N 118.759 118.759 120.424 -1.665 RESID 26 (E): HA 4.235 4.235 4.291 -0.056 RESID 26 (E): C 175.792 175.792 176.256 -0.464 RESID 26 (E): CA 56.381 56.381 56.458 -0.077 RESID 26 (E): CB 29.025 29.025 29.681 -0.656 RESID 26 (E): H 7.356 7.356 7.726 -0.370 RESID 27 (R): N 121.906 121.906 123.563 -1.657 RESID 27 (R): HA 4.525 4.525 4.595 -0.070 RESID 27 (R): CA 53.261 53.261 53.755 -0.493 RESID 27 (R): CB 31.488 31.488 29.923 1.565 RESID 27 (R): H 8.009 8.009 8.579 -0.570 RESID 28 (P): HA 4.688 4.688 4.569 0.119 RESID 28 (P): C 176.219 176.219 176.215 0.004 RESID 28 (P): CA 62.818 62.818 63.741 -0.923 RESID 28 (P): CB 34.074 34.074 32.239 1.835 RESID 29 (S): N 117.944 117.944 113.334 4.610 RESID 29 (S): HA 4.339 4.339 4.541 -0.202 RESID 29 (S): C 174.530 174.530 173.403 1.127 RESID 29 (S): CA 60.322 60.322 58.074 2.248 RESID 29 (S): CB 63.372 63.372 62.789 0.583 RESID 29 (S): H 8.640 8.640 7.755 0.885 RESID 30 (V): N 121.195 121.195 124.086 -2.891 RESID 30 (V): HA 4.444 4.444 4.045 0.399 RESID 30 (V): C 174.884 174.884 176.086 -1.202 RESID 30 (V): CA 60.616 60.616 63.107 -2.491 RESID 30 (V): CB 33.629 33.629 32.145 1.484 RESID 30 (V): H 8.336 8.336 8.512 -0.176 RESID 31 (Q): N 124.366 124.366 128.888 -4.522 RESID 31 (Q): HA 4.550 4.550 4.444 0.106 RESID 31 (Q): C 174.483 174.483 174.820 -0.337 RESID 31 (Q): CA 55.362 55.362 55.175 0.187 RESID 31 (Q): CB 29.747 29.747 28.609 1.138 RESID 31 (Q): H 8.661 8.661 8.416 0.245 RESID 32 (Y): N 119.240 119.240 121.610 -2.370 RESID 32 (Y): HA 5.773 5.773 5.813 -0.040 RESID 32 (Y): C 173.869 173.869 175.483 -1.614 RESID 32 (Y): CA 55.533 55.533 54.667 0.866 RESID 32 (Y): CB 42.044 42.044 41.389 0.655 RESID 32 (Y): H 8.098 8.098 7.763 0.335 RESID 33 (T): N 113.095 113.095 119.213 -6.118 RESID 33 (T): HA 4.556 4.556 4.613 -0.057 RESID 33 (T): C 173.095 173.095 173.262 -0.167 RESID 33 (T): CA 60.711 60.711 61.951 -1.240 RESID 33 (T): CB 71.828 71.828 70.841 0.987 RESID 33 (T): H 8.741 8.741 8.729 0.012 RESID 34 (E): N 126.281 126.281 128.363 -2.082 RESID 34 (E): HA 5.520 5.520 5.191 0.329 RESID 34 (E): C 175.017 175.017 175.961 -0.944 RESID 34 (E): CA 54.673 54.673 55.755 -1.082 RESID 34 (E): CB 31.618 31.618 31.006 0.612 RESID 34 (E): H 9.205 9.205 8.848 0.357 RESID 35 (T): N 117.827 117.827 123.156 -5.329 RESID 35 (T): HA 4.713 4.713 4.655 0.058 RESID 35 (T): C 172.908 172.908 173.424 -0.516 RESID 35 (T): CA 60.514 60.514 62.087 -1.573 RESID 35 (T): CB 71.081 71.081 71.511 -0.430 RESID 35 (T): H 8.866 8.866 8.739 0.127 RESID 36 (T): N 117.798 117.798 124.294 -6.496 RESID 36 (T): HA 4.980 4.980 4.521 0.459 RESID 36 (T): C 173.869 173.869 174.133 -0.264 RESID 36 (T): CA 61.482 61.482 63.198 -1.716 RESID 36 (T): CB 69.884 69.884 68.352 1.532 RESID 36 (T): H 8.454 8.454 8.665 -0.211 RESID 37 (R): N 125.152 125.152 127.519 -2.367 RESID 37 (R): HA 4.529 4.529 4.509 0.020 RESID 37 (R): C 176.085 176.085 176.318 -0.233 RESID 37 (R): CA 55.281 55.281 55.381 -0.100 RESID 37 (R): CB 31.988 31.988 31.845 0.143 RESID 37 (R): H 8.450 8.450 8.442 0.008 RESID 38 (N): N 124.576 124.576 123.290 1.286 RESID 38 (N): HA 4.408 4.408 4.372 0.036 RESID 38 (N): C 175.017 175.017 175.360 -0.343 RESID 38 (N): CA 54.156 54.156 55.395 -1.239 RESID 38 (N): CB 37.252 37.252 37.495 -0.243 RESID 38 (N): H 9.581 9.581 9.322 0.259 RESID 39 (G): N 103.892 103.892 107.035 -3.143 RESID 39 (G): C 173.522 173.522 173.310 0.212 RESID 39 (G): CA 45.159 45.159 45.070 0.089 RESID 39 (G): H 8.607 8.607 8.214 0.393 RESID 40 (R): N 120.550 120.550 122.921 -2.371 RESID 40 (R): HA 4.625 4.625 4.188 0.437 RESID 40 (R): C 175.071 175.071 175.289 -0.218 RESID 40 (R): CA 55.235 55.235 56.008 -0.773 RESID 40 (R): CB 31.466 31.466 30.533 0.933 RESID 40 (R): H 7.794 7.794 7.695 0.099 RESID 41 (R): N 124.986 124.986 125.300 -0.314 RESID 41 (R): HA 4.650 4.650 4.457 0.193 RESID 41 (R): C 175.071 175.071 175.341 -0.270 RESID 41 (R): CA 55.761 55.761 55.513 0.248 RESID 41 (R): CB 30.487 30.487 29.616 0.871 RESID 41 (R): H 8.670 8.670 8.071 0.599 RESID 42 (Q): N 121.577 121.577 123.495 -1.918 RESID 42 (Q): HA 5.292 5.292 5.161 0.131 RESID 42 (Q): C 174.163 174.163 174.638 -0.475 RESID 42 (Q): CA 53.814 53.814 53.626 0.188 RESID 42 (Q): CB 32.463 32.463 30.802 1.661 RESID 42 (Q): H 8.798 8.798 8.763 0.035 RESID 43 (L): N 125.904 125.904 128.546 -2.642 RESID 43 (L): HA 5.338 5.338 4.786 0.552 RESID 43 (L): C 175.525 175.525 175.346 0.179 RESID 43 (L): CA 53.275 53.275 53.985 -0.710 RESID 43 (L): CB 46.125 46.125 43.561 2.564 RESID 43 (L): H 9.067 9.067 8.700 0.367 RESID 44 (T): N 119.669 119.669 125.697 -6.028 RESID 44 (T): HA 5.247 5.247 4.607 0.640 RESID 44 (T): C 173.843 173.843 173.789 0.054 RESID 44 (T): CA 61.850 61.850 62.800 -0.950 RESID 44 (T): CB 69.934 69.934 68.681 1.253 RESID 44 (T): H 8.863 8.863 8.714 0.149 RESID 45 (I): N 128.542 128.542 129.217 -0.675 RESID 45 (I): HA 4.773 4.773 4.366 0.407 RESID 45 (I): C 174.323 174.323 174.482 -0.159 RESID 45 (I): CA 60.209 60.209 61.094 -0.885 RESID 45 (I): CB 41.435 41.435 38.374 3.061 RESID 45 (I): H 9.473 9.473 8.866 0.607 RESID 46 (R): N 125.510 125.510 128.127 -2.617 RESID 46 (R): HA 5.504 5.504 5.536 -0.032 RESID 46 (R): C 175.231 175.231 174.798 0.433 RESID 46 (R): CA 54.470 54.470 54.608 -0.138 RESID 46 (R): CB 33.049 33.049 33.613 -0.564 RESID 46 (R): H 8.834 8.834 8.805 0.029 RESID 47 (S): N 113.644 113.644 117.406 -3.762 RESID 47 (S): HA 4.785 4.785 4.836 -0.051 RESID 47 (S): C 173.442 173.442 174.089 -0.647 RESID 47 (S): CA 57.876 57.876 55.760 2.116 RESID 47 (S): CB 65.013 65.013 65.516 -0.503 RESID 47 (S): H 8.538 8.538 8.025 0.513 RESID 48 (N): N 124.083 124.083 119.037 5.046 RESID 48 (N): HA 5.499 5.499 4.823 0.676 RESID 48 (N): C 174.430 174.430 174.730 -0.300 RESID 48 (N): CA 53.083 53.083 53.828 -0.745 RESID 48 (N): CB 39.001 39.001 38.471 0.529 RESID 48 (N): H 8.956 8.956 8.858 0.098 RESID 49 (D): N 121.236 121.236 120.083 1.153 RESID 49 (D): HA 4.960 4.960 4.519 0.441 RESID 49 (D): C 174.777 174.777 175.748 -0.971 RESID 49 (D): CA 52.535 52.535 52.776 -0.241 RESID 49 (D): CB 42.745 42.745 43.603 -0.858 RESID 49 (D): H 8.547 8.547 7.463 1.084 RESID 50 (K): N 128.272 128.272 123.474 4.798 RESID 50 (K): HA 2.878 2.878 2.741 0.137 RESID 50 (K): C 177.047 177.047 177.143 -0.096 RESID 50 (K): CA 58.544 58.544 58.650 -0.106 RESID 50 (K): CB 31.967 31.967 31.928 0.039 RESID 50 (K): H 8.684 8.684 8.035 0.649 RESID 51 (N): N 114.771 114.771 116.195 -1.424 RESID 51 (N): HA 4.287 4.287 4.341 -0.054 RESID 51 (N): C 177.928 177.928 177.682 0.246 RESID 51 (N): CA 56.083 56.083 56.048 0.035 RESID 51 (N): CB 37.575 37.575 38.020 -0.445 RESID 51 (N): H 8.042 8.042 7.636 0.406 RESID 52 (E): N 121.020 121.020 121.180 -0.160 RESID 52 (E): HA 4.006 4.006 4.026 -0.020 RESID 52 (E): C 177.581 177.581 178.657 -1.076 RESID 52 (E): CA 58.916 58.916 58.931 -0.015 RESID 52 (E): CB 28.434 28.434 29.375 -0.941 RESID 52 (E): H 7.609 7.609 7.789 -0.180 RESID 53 (V): N 119.048 119.048 118.410 0.638 RESID 53 (V): HA 3.328 3.328 3.805 -0.477 RESID 53 (V): C 176.860 176.860 177.230 -0.370 RESID 53 (V): CA 66.555 66.555 64.789 1.766 RESID 53 (V): CB 30.760 30.760 32.152 -1.392 RESID 53 (V): H 7.679 7.679 7.506 0.173 RESID 54 (D): N 118.766 118.766 120.337 -1.571 RESID 54 (D): HA 4.250 4.250 4.433 -0.183 RESID 54 (D): C 178.969 178.969 178.241 0.728 RESID 54 (D): CA 57.245 57.245 56.841 0.404 RESID 54 (D): CB 39.258 39.258 40.710 -1.452 RESID 54 (D): H 8.153 8.153 7.962 0.191 RESID 55 (R): N 120.845 120.845 118.576 2.269 RESID 55 (R): HA 4.060 4.060 4.127 -0.067 RESID 55 (R): C 179.263 179.263 178.770 0.493 RESID 55 (R): CA 59.357 59.357 58.139 1.218 RESID 55 (R): CB 29.778 29.778 29.883 -0.105 RESID 55 (R): H 7.675 7.675 7.625 0.051 RESID 56 (I): N 121.195 121.195 119.731 1.464 RESID 56 (I): HA 3.621 3.621 3.819 -0.198 RESID 56 (I): C 177.794 177.794 177.651 0.143 RESID 56 (I): CA 64.787 64.787 64.421 0.366 RESID 56 (I): CB 37.398 37.398 37.671 -0.273 RESID 56 (I): H 8.302 8.302 7.316 0.986 RESID 57 (L): N 119.554 119.554 121.365 -1.811 RESID 57 (L): HA 3.823 3.823 3.895 -0.072 RESID 57 (L): C 178.969 178.969 178.418 0.551 RESID 57 (L): CA 58.403 58.403 58.317 0.086 RESID 57 (L): CB 41.141 41.141 41.914 -0.773 RESID 57 (L): H 8.555 8.555 7.930 0.625 RESID 58 (E): N 117.828 117.828 117.176 0.652 RESID 58 (E): HA 4.035 4.035 3.956 0.079 RESID 58 (E): C 178.515 178.515 178.668 -0.153 RESID 58 (E): CA 59.113 59.113 59.062 0.051 RESID 58 (E): CB 28.489 28.489 29.071 -0.582 RESID 58 (E): H 7.693 7.693 7.909 -0.216 RESID 59 (E): N 119.258 119.258 120.639 -1.381 RESID 59 (E): HA 4.038 4.038 4.036 0.002 RESID 59 (E): C 179.076 179.076 178.832 0.244 RESID 59 (E): CA 58.896 58.896 58.902 -0.006 RESID 59 (E): CB 28.622 28.622 29.299 -0.676 RESID 59 (E): H 7.818 7.818 7.686 0.132 RESID 60 (V): N 119.251 119.251 119.121 0.130 RESID 60 (V): HA 3.454 3.454 3.755 -0.301 RESID 60 (V): C 177.153 177.153 177.669 -0.516 RESID 60 (V): CA 66.286 66.286 66.094 0.192 RESID 60 (V): CB 31.310 31.310 31.555 -0.246 RESID 60 (V): H 8.648 8.648 8.103 0.545 RESID 61 (R): N 117.466 117.466 118.919 -1.453 RESID 61 (R): HA 4.043 4.043 4.181 -0.138 RESID 61 (R): C 177.821 177.821 178.443 -0.622 RESID 61 (R): CA 58.917 58.917 57.981 0.936 RESID 61 (R): CB 29.625 29.625 29.479 0.146 RESID 61 (R): H 7.976 7.976 7.396 0.580 RESID 62 (R): N 115.261 115.261 118.697 -3.436 RESID 62 (R): HA 4.139 4.139 4.279 -0.140 RESID 62 (R): C 177.848 177.848 177.931 -0.083 RESID 62 (R): CA 57.864 57.864 57.468 0.396 RESID 62 (R): CB 30.623 30.623 30.119 0.504 RESID 62 (R): H 7.551 7.551 7.658 -0.107 RESID 63 (K): N 116.374 116.374 116.673 -0.299 RESID 63 (K): HA 4.371 4.371 4.341 0.030 RESID 63 (K): C 176.860 176.860 177.046 -0.186 RESID 63 (K): CA 56.561 56.561 56.952 -0.391 RESID 63 (K): CB 33.477 33.477 33.809 -0.332 RESID 63 (K): H 8.019 8.019 7.880 0.139 RESID 64 (V): N 118.101 118.101 112.780 5.321 RESID 64 (V): HA 4.564 4.564 4.729 -0.165 RESID 64 (V): CA 60.821 60.821 58.768 2.053 RESID 64 (V): CB 31.433 31.433 32.912 -1.479 RESID 64 (V): H 8.476 8.476 7.925 0.551 RESID 65 (P): HA 4.462 4.462 4.505 -0.043 RESID 65 (P): C 177.554 177.554 178.101 -0.547 RESID 65 (P): CA 64.415 64.415 64.565 -0.150 RESID 65 (P): CB 31.967 31.967 32.271 -0.304 RESID 66 (N): N 114.861 114.861 119.184 -4.323 RESID 66 (N): HA 4.763 4.763 4.668 0.095 RESID 66 (N): C 175.525 175.525 174.672 0.853 RESID 66 (N): CA 53.153 53.153 54.238 -1.085 RESID 66 (N): CB 38.075 38.075 38.267 -0.192 RESID 66 (N): H 8.587 8.587 8.274 0.313 RESID 67 (A): N 122.886 122.886 121.881 1.005 RESID 67 (A): HA 4.388 4.388 4.291 0.097 RESID 67 (A): C 177.340 177.340 177.049 0.291 RESID 67 (A): CA 52.729 52.729 52.296 0.433 RESID 67 (A): CB 18.573 18.573 19.547 -0.974 RESID 67 (A): H 7.888 7.888 7.687 0.201 RESID 68 (R): N 121.922 121.922 123.833 -1.911 RESID 68 (R): HA 4.633 4.633 4.384 0.249 RESID 68 (R): C 174.964 174.964 175.029 -0.065 RESID 68 (R): CA 55.338 55.338 55.267 0.071 RESID 68 (R): CB 30.958 30.958 30.113 0.845 RESID 68 (R): H 8.459 8.459 8.247 0.212 RESID 69 (V): N 123.012 123.012 124.865 -1.853 RESID 69 (V): HA 5.020 5.020 5.053 -0.033 RESID 69 (V): C 175.498 175.498 175.169 0.329 RESID 69 (V): CA 61.025 61.025 59.767 1.258 RESID 69 (V): CB 34.327 34.327 35.117 -0.790 RESID 69 (V): H 8.498 8.498 8.272 0.226 RESID 70 (R): N 125.842 125.842 129.402 -3.560 RESID 70 (R): HA 4.766 4.766 4.722 0.044 RESID 70 (R): C 174.724 174.724 174.522 0.202 RESID 70 (R): CA 55.000 55.000 54.720 0.280 RESID 70 (R): CB 32.900 32.900 32.566 0.334 RESID 70 (R): H 9.037 9.037 8.552 0.485 RESID 71 (E): N 126.956 126.956 128.095 -1.139 RESID 71 (E): HA 5.378 5.378 4.863 0.515 RESID 71 (E): C 175.098 175.098 176.062 -0.964 RESID 71 (E): CA 54.704 54.704 55.396 -0.692 RESID 71 (E): CB 30.803 30.803 30.973 -0.170 RESID 71 (E): H 9.178 9.178 8.768 0.410 RESID 72 (T): N 117.998 117.998 117.464 0.534 RESID 72 (T): HA 4.670 4.670 4.689 -0.019 RESID 72 (T): C 172.561 172.561 174.045 -1.484 RESID 72 (T): CA 60.856 60.856 60.609 0.247 RESID 72 (T): CB 71.578 71.578 70.883 0.695 RESID 72 (T): H 9.028 9.028 8.637 0.391 RESID 73 (E): N 123.883 123.883 127.258 -3.375 RESID 73 (E): HA 4.550 4.550 4.253 0.297 RESID 73 (E): C 176.432 176.432 176.395 0.037 RESID 73 (E): CA 55.219 55.219 56.371 -1.152 RESID 73 (E): CB 30.529 30.529 29.259 1.270 RESID 73 (E): H 8.549 8.549 8.830 -0.281 RESID 74 (T): N 117.513 117.513 123.373 -5.860 RESID 74 (T): HA 4.309 4.309 4.221 0.088 RESID 74 (T): C 174.911 174.911 173.991 0.920 RESID 74 (T): CA 61.789 61.789 63.095 -1.306 RESID 74 (T): CB 69.590 69.590 67.125 2.465 RESID 74 (T): H 8.427 8.427 8.587 -0.160 RESID 75 (G): N 111.048 111.048 110.970 0.078 RESID 75 (G): C 174.270 174.270 173.935 0.335 RESID 75 (G): CA 45.142 45.142 45.505 -0.363 RESID 75 (G): H 8.400 8.400 7.841 0.559 RESID 76 (S): N 115.611 115.611 115.092 0.519 RESID 76 (S): HA 4.369 4.369 4.430 -0.061 RESID 76 (S): C 174.831 174.831 175.977 -1.146 RESID 76 (S): CA 58.402 58.402 58.583 -0.181 RESID 76 (S): CB 63.701 63.701 63.287 0.414 RESID 76 (S): H 8.249 8.249 8.358 -0.109 RESID 77 (L): N 123.994 123.994 120.872 3.122 RESID 77 (L): HA 4.281 4.281 4.389 -0.108 RESID 77 (L): C 177.314 177.314 175.297 2.017 RESID 77 (L): CA 55.022 55.022 54.644 0.378 RESID 77 (L): CB 41.943 41.943 40.221 1.722 RESID 77 (L): H 8.310 8.310 7.651 0.659 RESID 78 (E): N 120.798 120.798 121.224 -0.426 RESID 78 (E): HA 4.150 4.150 4.534 -0.384 RESID 78 (E): C 176.192 176.192 176.612 -0.420 RESID 78 (E): CA 56.511 56.511 55.386 1.125 RESID 78 (E): CB 29.801 29.801 31.220 -1.419 RESID 78 (E): H 8.202 8.202 7.777 0.425 RESID 79 (H): N 118.993 118.993 123.793 -4.800 RESID 79 (H): HA 4.650 4.650 4.674 -0.024 RESID 79 (H): C 174.163 174.163 174.588 -0.425 RESID 79 (H): CA 55.352 55.352 54.596 0.756 RESID 79 (H): CB 28.694 28.694 28.132 0.562 RESID 79 (H): H 8.492 8.492 8.746 -0.254 RESID 80 (H): N 119.027 119.027 121.488 -2.461 RESID 80 (H): HA 4.652 4.652 4.337 0.315 RESID 80 (H): C 174.136 174.136 175.289 -1.153 RESID 80 (H): CA 55.057 55.057 56.201 -1.144 RESID 80 (H): CB 28.548 28.548 29.616 -1.069 RESID 80 (H): H 8.545 8.545 7.906 0.639 RESID 81 (H): N 119.621 119.621 125.140 -5.519 RESID 81 (H): HA 4.671 4.671 4.650 0.021 RESID 81 (H): C 174.163 174.163 174.877 -0.714 RESID 81 (H): CA 55.163 55.163 55.563 -0.400 RESID 81 (H): CB 28.669 28.669 29.614 -0.945 RESID 81 (H): H 8.665 8.665 8.611 0.054 RESID 82 (H): N 120.375 120.375 122.194 -1.819 RESID 82 (H): HA 4.687 4.687 4.992 -0.305 RESID 82 (H): C 173.896 173.896 174.255 -0.359 RESID 82 (H): CA 55.182 55.182 54.939 0.243 RESID 82 (H): CB 28.792 28.792 30.846 -2.054 RESID 82 (H): H 8.703 8.703 8.954 -0.251 RESID 83 (H): N 120.673 120.673 120.310 0.363 RESID 83 (H): HA 4.680 4.680 4.695 -0.015 RESID 83 (H): C 173.442 173.442 174.437 -0.995 RESID 83 (H): CA 55.314 55.314 55.221 0.093 RESID 83 (H): CB 28.703 28.703 30.136 -1.433 RESID 83 (H): H 8.597 8.597 8.731 -0.134 N HA C CA CB H RESID 3 (Q): -2.499 0.446 -1.919 0.970 0.923 0.157 RESID 4 (W): -3.078 0.331 -0.499 1.203 2.071 0.057 RESID 5 (Q): -1.942 0.153 0.250 -0.815 -0.109 0.593 RESID 6 (I): -5.680 0.374 -0.886 -1.116 2.775 0.155 RESID 7 (K): -2.431 0.649 -0.434 -0.383 2.215 0.150 RESID 8 (I): -3.124 0.658 -0.875 -0.661 3.197 0.476 RESID 9 (Y): -3.934 0.480 0.791 -0.811 1.754 -0.095 RESID 10 (S): -0.240 -0.260 0.081 1.503 -0.148 0.127 RESID 11 (E): -0.798 0.158 -0.612 1.084 -0.687 0.109 RESID 12 (N): -5.337 0.044 ----- 2.552 -0.029 0.538 RESID 13 (E): ----- 0.275 ----- -1.480 -0.886 ----- RESID 14 (R): ----- -0.044 ----- 0.306 1.446 ----- RESID 15 (E): ----- 0.019 -0.672 -0.353 0.099 -0.813 RESID 16 (F): 0.246 -0.012 -0.915 -0.143 -0.407 -0.070 RESID 17 (R): -1.630 0.120 0.526 -0.578 -0.675 0.324 RESID 18 (E): -0.687 -0.170 0.086 -0.171 -0.595 -0.042 RESID 19 (L): 1.353 -0.087 -0.981 0.501 0.244 0.711 RESID 20 (I): 0.142 -0.039 -0.502 -0.427 -0.266 0.809 RESID 21 (E): -0.913 0.024 -0.114 -0.197 -1.012 -0.236 RESID 22 (R): -2.192 0.081 1.005 -0.132 -0.134 -0.171 RESID 23 (L): 0.860 -0.170 1.426 0.392 0.329 0.418 RESID 24 (E): 1.709 -0.050 -0.028 -0.015 -0.951 0.827 RESID 25 (E): -1.251 -0.081 -0.278 -0.251 -1.037 -0.261 RESID 26 (E): -1.665 -0.056 -0.464 -0.077 -0.656 -0.370 RESID 27 (R): -1.657 -0.070 ----- -0.493 1.565 -0.570 RESID 28 (P): ----- 0.119 0.004 -0.923 1.835 ----- RESID 29 (S): 4.610 -0.202 1.127 2.248 0.583 0.885 RESID 30 (V): -2.891 0.399 -1.202 -2.491 1.484 -0.176 RESID 31 (Q): -4.522 0.106 -0.337 0.187 1.138 0.245 RESID 32 (Y): -2.370 -0.040 -1.614 0.866 0.655 0.335 RESID 33 (T): -6.118 -0.057 -0.167 -1.240 0.987 0.012 RESID 34 (E): -2.082 0.329 -0.944 -1.082 0.612 0.357 RESID 35 (T): -5.329 0.058 -0.516 -1.573 -0.430 0.127 RESID 36 (T): -6.496 0.459 -0.264 -1.716 1.532 -0.211 RESID 37 (R): -2.367 0.020 -0.233 -0.100 0.143 0.008 RESID 38 (N): 1.286 0.036 -0.343 -1.239 -0.243 0.259 RESID 39 (G): -3.143 ----- 0.212 0.089 ----- 0.393 RESID 40 (R): -2.371 0.437 -0.218 -0.773 0.933 0.099 RESID 41 (R): -0.314 0.193 -0.270 0.248 0.871 0.599 RESID 42 (Q): -1.918 0.131 -0.475 0.188 1.661 0.035 RESID 43 (L): -2.642 0.552 0.179 -0.710 2.564 0.367 RESID 44 (T): -6.028 0.640 0.054 -0.950 1.253 0.149 RESID 45 (I): -0.675 0.407 -0.159 -0.885 3.061 0.607 RESID 46 (R): -2.617 -0.032 0.433 -0.138 -0.564 0.029 RESID 47 (S): -3.762 -0.051 -0.647 2.116 -0.503 0.513 RESID 48 (N): 5.046 0.676 -0.300 -0.745 0.529 0.098 RESID 49 (D): 1.153 0.441 -0.971 -0.241 -0.858 1.084 RESID 50 (K): 4.798 0.137 -0.096 -0.106 0.039 0.649 RESID 51 (N): -1.424 -0.054 0.246 0.035 -0.445 0.406 RESID 52 (E): -0.160 -0.020 -1.076 -0.015 -0.941 -0.180 RESID 53 (V): 0.638 -0.477 -0.370 1.766 -1.392 0.173 RESID 54 (D): -1.571 -0.183 0.728 0.404 -1.452 0.191 RESID 55 (R): 2.269 -0.067 0.493 1.218 -0.105 0.051 RESID 56 (I): 1.464 -0.198 0.143 0.366 -0.273 0.986 RESID 57 (L): -1.811 -0.072 0.551 0.086 -0.773 0.625 RESID 58 (E): 0.652 0.079 -0.153 0.051 -0.582 -0.216 RESID 59 (E): -1.381 0.002 0.244 -0.006 -0.676 0.132 RESID 60 (V): 0.130 -0.301 -0.516 0.192 -0.246 0.545 RESID 61 (R): -1.453 -0.138 -0.622 0.936 0.146 0.580 RESID 62 (R): -3.436 -0.140 -0.083 0.396 0.504 -0.107 RESID 63 (K): -0.299 0.030 -0.186 -0.391 -0.332 0.139 RESID 64 (V): 5.321 -0.165 ----- 2.053 -1.479 0.551 RESID 65 (P): ----- -0.043 -0.547 -0.150 -0.304 ----- RESID 66 (N): -4.323 0.095 0.853 -1.085 -0.192 0.313 RESID 67 (A): 1.005 0.097 0.291 0.433 -0.974 0.201 RESID 68 (R): -1.911 0.249 -0.065 0.071 0.845 0.212 RESID 69 (V): -1.853 -0.033 0.329 1.258 -0.790 0.226 RESID 70 (R): -3.560 0.044 0.202 0.280 0.334 0.485 RESID 71 (E): -1.139 0.515 -0.964 -0.692 -0.170 0.410 RESID 72 (T): 0.534 -0.019 -1.484 0.247 0.695 0.391 RESID 73 (E): -3.375 0.297 0.037 -1.152 1.270 -0.281 RESID 74 (T): -5.860 0.088 0.920 -1.306 2.465 -0.160 RESID 75 (G): 0.078 ----- 0.335 -0.363 ----- 0.559 RESID 76 (S): 0.519 -0.061 -1.146 -0.181 0.414 -0.109 RESID 77 (L): 3.122 -0.108 2.017 0.378 1.722 0.659 RESID 78 (E): -0.426 -0.384 -0.420 1.125 -1.419 0.425 RESID 79 (H): -4.800 -0.024 -0.425 0.756 0.562 -0.254 RESID 80 (H): -2.461 0.315 -1.153 -1.144 -1.069 0.639 RESID 81 (H): -5.519 0.021 -0.714 -0.400 -0.945 0.054 RESID 82 (H): -1.819 -0.305 -0.359 0.243 -2.054 -0.251 RESID 83 (H): 0.363 -0.015 -0.995 0.093 -1.433 -0.134 DATA CS_STAT_INFO N RMS: 2.953 ppm Count: 76 Average Difference: 1.395 +/- 2.620 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 79 Average Difference: -0.083 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.800 ppm Count: 77 Average Difference: 0.245 +/- 0.766 ppm DATA CS_STAT_INFO CA RMS: 0.937 ppm Count: 82 Average Difference: 0.053 +/- 0.942 ppm DATA CS_STAT_INFO CB RMS: 1.182 ppm Count: 79 Average Difference: -0.218 +/- 1.169 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 77 Average Difference: -0.215 +/- 0.363 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): C 168.636 168.636 171.606 -2.970 RESID 2 (G): CA 42.933 42.933 44.103 -1.170 RESID 3 (Q): N 118.136 118.136 119.588 -1.452 RESID 3 (Q): HA 4.603 4.603 4.620 -0.017 RESID 3 (Q): C 173.682 173.682 174.850 -1.168 RESID 3 (Q): CA 55.895 55.895 54.495 1.400 RESID 3 (Q): CB 31.096 31.096 31.401 -0.305 RESID 3 (Q): H 7.989 7.989 7.835 0.154 RESID 4 (W): N 124.214 124.214 124.691 -0.477 RESID 4 (W): HA 5.145 5.145 4.927 0.218 RESID 4 (W): C 175.151 175.151 174.979 0.172 RESID 4 (W): CA 58.000 58.000 55.984 2.016 RESID 4 (W): CB 32.615 32.615 31.529 1.085 RESID 4 (W): H 8.964 8.964 8.757 0.207 RESID 5 (Q): N 120.419 120.419 125.046 -4.627 RESID 5 (Q): HA 5.576 5.576 5.542 0.034 RESID 5 (Q): C 174.670 174.670 174.756 -0.086 RESID 5 (Q): CA 53.964 53.964 54.003 -0.039 RESID 5 (Q): CB 32.615 32.615 32.000 0.615 RESID 5 (Q): H 9.100 9.100 8.707 0.393 RESID 6 (I): N 123.595 123.595 128.151 -4.556 RESID 6 (I): HA 4.873 4.873 4.926 -0.053 RESID 6 (I): C 174.190 174.190 175.710 -1.520 RESID 6 (I): CA 59.648 59.648 60.251 -0.603 RESID 6 (I): CB 41.291 41.291 39.898 1.393 RESID 6 (I): H 9.324 9.324 8.776 0.548 RESID 7 (K): N 126.672 126.672 125.120 1.552 RESID 7 (K): HA 5.344 5.344 4.986 0.358 RESID 7 (K): C 175.017 175.017 175.414 -0.397 RESID 7 (K): CA 54.964 54.964 55.172 -0.208 RESID 7 (K): CB 35.036 35.036 34.407 0.629 RESID 7 (K): H 8.856 8.856 8.306 0.550 RESID 8 (I): N 122.466 122.466 125.188 -2.722 RESID 8 (I): HA 4.910 4.910 4.470 0.440 RESID 8 (I): C 174.430 174.430 175.504 -1.074 RESID 8 (I): CA 59.979 59.979 60.653 -0.674 RESID 8 (I): CB 41.386 41.386 38.656 2.731 RESID 8 (I): H 8.934 8.934 8.304 0.630 RESID 9 (Y): N 125.263 125.263 129.537 -4.274 RESID 9 (Y): HA 5.275 5.275 5.005 0.270 RESID 9 (Y): C 175.390 175.390 175.484 -0.094 RESID 9 (Y): CA 56.600 56.600 57.575 -0.975 RESID 9 (Y): CB 40.120 40.120 37.915 2.205 RESID 9 (Y): H 9.000 9.000 8.936 0.064 RESID 10 (S): N 115.822 115.822 119.316 -3.494 RESID 10 (S): HA 4.636 4.636 5.012 -0.376 RESID 10 (S): C 174.083 174.083 174.468 -0.385 RESID 10 (S): CA 57.986 57.986 57.034 0.952 RESID 10 (S): CB 64.962 64.962 66.165 -1.203 RESID 10 (S): H 8.206 8.206 8.335 -0.129 RESID 11 (E): N 123.684 123.684 122.431 1.253 RESID 11 (E): HA 4.461 4.461 4.287 0.174 RESID 11 (E): C 175.284 175.284 177.291 -2.007 RESID 11 (E): CA 56.717 56.717 57.650 -0.933 RESID 11 (E): CB 29.811 29.811 30.186 -0.375 RESID 11 (E): H 8.812 8.812 8.714 0.098 RESID 12 (N): N 115.576 115.576 120.199 -4.623 RESID 12 (N): HA 4.791 4.791 4.679 0.112 RESID 12 (N): CA 55.000 55.000 52.815 2.185 RESID 12 (N): CB 39.441 39.441 39.383 0.058 RESID 12 (N): H 8.075 8.075 7.962 0.113 RESID 13 (E): HA 4.253 4.253 3.958 0.295 RESID 13 (E): CA 59.000 59.000 59.429 -0.430 RESID 13 (E): CB 29.000 29.000 29.541 -0.541 RESID 14 (R): HA 4.028 4.028 4.055 -0.027 RESID 14 (R): CA 59.237 59.237 59.152 0.085 RESID 14 (R): CB 31.000 31.000 29.581 1.419 RESID 15 (E): HA 4.048 4.048 4.071 -0.023 RESID 15 (E): C 178.355 178.355 178.720 -0.365 RESID 15 (E): CA 59.348 59.348 59.465 -0.117 RESID 15 (E): CB 29.169 29.169 28.892 0.277 RESID 15 (E): H 7.705 7.705 8.489 -0.784 RESID 16 (F): N 119.437 119.437 120.635 -1.198 RESID 16 (F): HA 4.254 4.254 4.265 -0.011 RESID 16 (F): C 176.726 176.726 177.361 -0.635 RESID 16 (F): CA 60.663 60.663 61.058 -0.395 RESID 16 (F): CB 38.889 38.889 39.186 -0.297 RESID 16 (F): H 8.053 8.053 8.299 -0.246 RESID 17 (R): N 117.585 117.585 117.954 -0.369 RESID 17 (R): HA 3.853 3.853 3.921 -0.068 RESID 17 (R): C 179.156 179.156 178.655 0.501 RESID 17 (R): CA 59.149 59.149 57.712 1.437 RESID 17 (R): CB 29.334 29.334 29.282 0.052 RESID 17 (R): H 8.247 8.247 8.077 0.170 RESID 18 (E): N 118.621 118.621 119.123 -0.502 RESID 18 (E): HA 4.018 4.018 4.050 -0.032 RESID 18 (E): C 178.809 178.809 178.456 0.353 RESID 18 (E): CA 59.149 59.149 58.515 0.634 RESID 18 (E): CB 28.737 28.737 28.786 -0.049 RESID 18 (E): H 8.031 8.031 7.847 0.184 RESID 19 (L): N 121.020 121.020 120.665 0.355 RESID 19 (L): HA 3.883 3.883 3.984 -0.101 RESID 19 (L): C 177.874 177.874 178.792 -0.918 RESID 19 (L): CA 57.939 57.939 57.283 0.655 RESID 19 (L): CB 41.139 41.139 40.845 0.294 RESID 19 (L): H 7.986 7.986 7.165 0.821 RESID 20 (I): N 118.908 118.908 119.098 -0.190 RESID 20 (I): HA 3.083 3.083 3.048 0.035 RESID 20 (I): C 177.447 177.447 178.395 -0.948 RESID 20 (I): CA 64.891 64.891 65.092 -0.201 RESID 20 (I): CB 36.866 36.866 37.253 -0.387 RESID 20 (I): H 8.007 8.007 7.173 0.834 RESID 21 (E): N 117.787 117.787 118.734 -0.947 RESID 21 (E): HA 3.933 3.933 4.019 -0.086 RESID 21 (E): C 178.969 178.969 179.170 -0.201 RESID 21 (E): CA 59.098 59.098 58.701 0.397 RESID 21 (E): CB 28.250 28.250 28.944 -0.694 RESID 21 (E): H 7.747 7.747 8.247 -0.500 RESID 22 (R): N 117.258 117.258 119.016 -1.758 RESID 22 (R): HA 4.125 4.125 4.251 -0.126 RESID 22 (R): C 179.556 179.556 178.805 0.751 RESID 22 (R): CA 57.709 57.709 57.661 0.048 RESID 22 (R): CB 29.283 29.283 29.741 -0.457 RESID 22 (R): H 7.579 7.579 7.621 -0.042 RESID 23 (L): N 120.111 120.111 118.913 1.198 RESID 23 (L): HA 3.917 3.917 4.182 -0.265 RESID 23 (L): C 180.090 180.090 178.399 1.691 RESID 23 (L): CA 57.477 57.477 56.578 0.899 RESID 23 (L): CB 40.795 40.795 40.473 0.322 RESID 23 (L): H 8.403 8.403 8.275 0.128 RESID 24 (E): N 117.996 117.996 117.897 0.099 RESID 24 (E): HA 4.165 4.165 4.258 -0.093 RESID 24 (E): C 177.874 177.874 178.033 -0.159 RESID 24 (E): CA 58.389 58.389 58.118 0.271 RESID 24 (E): CB 28.608 28.608 29.300 -0.692 RESID 24 (E): H 8.400 8.400 7.942 0.458 RESID 25 (E): N 115.852 115.852 117.590 -1.738 RESID 25 (E): HA 4.301 4.301 4.357 -0.056 RESID 25 (E): C 176.930 176.930 177.483 -0.553 RESID 25 (E): CA 56.288 56.288 57.234 -0.946 RESID 25 (E): CB 29.205 29.205 30.183 -0.978 RESID 25 (E): H 7.410 7.410 7.629 -0.219 RESID 26 (E): N 118.759 118.759 119.172 -0.413 RESID 26 (E): HA 4.235 4.235 4.271 -0.036 RESID 26 (E): C 175.792 175.792 177.586 -1.794 RESID 26 (E): CA 56.381 56.381 57.702 -1.321 RESID 26 (E): CB 29.025 29.025 30.235 -1.210 RESID 26 (E): H 7.356 7.356 7.645 -0.289 RESID 27 (R): N 121.906 121.906 116.365 5.541 RESID 27 (R): HA 4.525 4.525 4.061 0.464 RESID 27 (R): CA 53.261 53.261 56.680 -3.419 RESID 27 (R): CB 31.488 31.488 28.063 3.425 RESID 27 (R): H 8.009 8.009 7.944 0.065 RESID 28 (P): HA 4.688 4.688 4.566 0.122 RESID 28 (P): C 176.219 176.219 176.641 -0.422 RESID 28 (P): CA 62.818 62.818 63.991 -1.173 RESID 28 (P): CB 34.074 34.074 32.400 1.674 RESID 29 (S): N 117.944 117.944 113.571 4.373 RESID 29 (S): HA 4.339 4.339 4.473 -0.134 RESID 29 (S): C 174.530 174.530 173.611 0.919 RESID 29 (S): CA 60.322 60.322 58.059 2.263 RESID 29 (S): CB 63.372 63.372 63.627 -0.255 RESID 29 (S): H 8.640 8.640 7.917 0.723 RESID 30 (V): N 121.195 121.195 122.943 -1.748 RESID 30 (V): HA 4.444 4.444 3.974 0.470 RESID 30 (V): C 174.884 174.884 175.158 -0.274 RESID 30 (V): CA 60.616 60.616 62.309 -1.692 RESID 30 (V): CB 33.629 33.629 31.844 1.785 RESID 30 (V): H 8.336 8.336 7.849 0.487 RESID 31 (Q): N 124.366 124.366 128.895 -4.529 RESID 31 (Q): HA 4.550 4.550 4.402 0.148 RESID 31 (Q): C 174.483 174.483 174.616 -0.133 RESID 31 (Q): CA 55.362 55.362 55.627 -0.265 RESID 31 (Q): CB 29.747 29.747 29.926 -0.179 RESID 31 (Q): H 8.661 8.661 8.042 0.619 RESID 32 (Y): N 119.240 119.240 117.372 1.868 RESID 32 (Y): HA 5.773 5.773 5.664 0.109 RESID 32 (Y): C 173.869 173.869 174.580 -0.711 RESID 32 (Y): CA 55.533 55.533 55.787 -0.254 RESID 32 (Y): CB 42.044 42.044 41.489 0.555 RESID 32 (Y): H 8.098 8.098 8.115 -0.017 RESID 33 (T): N 113.095 113.095 118.187 -5.092 RESID 33 (T): HA 4.556 4.556 4.621 -0.065 RESID 33 (T): C 173.095 173.095 173.112 -0.017 RESID 33 (T): CA 60.711 60.711 62.044 -1.333 RESID 33 (T): CB 71.828 71.828 71.278 0.550 RESID 33 (T): H 8.741 8.741 8.392 0.349 RESID 34 (E): N 126.281 126.281 129.107 -2.826 RESID 34 (E): HA 5.520 5.520 4.989 0.531 RESID 34 (E): C 175.017 175.017 176.125 -1.108 RESID 34 (E): CA 54.673 54.673 55.856 -1.183 RESID 34 (E): CB 31.618 31.618 30.192 1.426 RESID 34 (E): H 9.205 9.205 8.931 0.274 RESID 35 (T): N 117.827 117.827 125.911 -8.084 RESID 35 (T): HA 4.713 4.713 4.642 0.071 RESID 35 (T): C 172.908 172.908 173.622 -0.714 RESID 35 (T): CA 60.514 60.514 61.104 -0.590 RESID 35 (T): CB 71.081 71.081 70.523 0.558 RESID 35 (T): H 8.866 8.866 8.785 0.081 RESID 36 (T): N 117.798 117.798 124.063 -6.265 RESID 36 (T): HA 4.980 4.980 4.532 0.448 RESID 36 (T): C 173.869 173.869 174.112 -0.243 RESID 36 (T): CA 61.482 61.482 63.154 -1.672 RESID 36 (T): CB 69.884 69.884 68.397 1.487 RESID 36 (T): H 8.454 8.454 8.753 -0.299 RESID 37 (R): N 125.152 125.152 127.410 -2.258 RESID 37 (R): HA 4.529 4.529 4.564 -0.035 RESID 37 (R): C 176.085 176.085 175.647 0.438 RESID 37 (R): CA 55.281 55.281 54.581 0.700 RESID 37 (R): CB 31.988 31.988 32.284 -0.296 RESID 37 (R): H 8.450 8.450 8.671 -0.221 RESID 38 (N): N 124.576 124.576 122.971 1.605 RESID 38 (N): HA 4.408 4.408 4.442 -0.034 RESID 38 (N): C 175.017 175.017 175.098 -0.081 RESID 38 (N): CA 54.156 54.156 54.072 0.084 RESID 38 (N): CB 37.252 37.252 38.117 -0.865 RESID 38 (N): H 9.581 9.581 9.225 0.356 RESID 39 (G): N 103.892 103.892 104.196 -0.304 RESID 39 (G): C 173.522 173.522 173.820 -0.298 RESID 39 (G): CA 45.159 45.159 44.919 0.241 RESID 39 (G): H 8.607 8.607 8.253 0.354 RESID 40 (R): N 120.550 120.550 122.258 -1.708 RESID 40 (R): HA 4.625 4.625 4.395 0.230 RESID 40 (R): C 175.071 175.071 175.437 -0.366 RESID 40 (R): CA 55.235 55.235 55.566 -0.331 RESID 40 (R): CB 31.466 31.466 31.518 -0.052 RESID 40 (R): H 7.794 7.794 7.565 0.229 RESID 41 (R): N 124.986 124.986 123.421 1.565 RESID 41 (R): HA 4.650 4.650 4.344 0.306 RESID 41 (R): C 175.071 175.071 175.157 -0.086 RESID 41 (R): CA 55.761 55.761 55.538 0.223 RESID 41 (R): CB 30.487 30.487 29.472 1.015 RESID 41 (R): H 8.670 8.670 8.082 0.588 RESID 42 (Q): N 121.577 121.577 123.196 -1.619 RESID 42 (Q): HA 5.292 5.292 4.771 0.521 RESID 42 (Q): C 174.163 174.163 174.385 -0.222 RESID 42 (Q): CA 53.814 53.814 53.581 0.233 RESID 42 (Q): CB 32.463 32.463 30.483 1.980 RESID 42 (Q): H 8.798 8.798 8.638 0.160 RESID 43 (L): N 125.904 125.904 128.368 -2.464 RESID 43 (L): HA 5.338 5.338 5.127 0.211 RESID 43 (L): C 175.525 175.525 176.326 -0.801 RESID 43 (L): CA 53.275 53.275 53.498 -0.223 RESID 43 (L): CB 46.125 46.125 43.569 2.556 RESID 43 (L): H 9.067 9.067 8.474 0.593 RESID 44 (T): N 119.669 119.669 125.853 -6.184 RESID 44 (T): HA 5.247 5.247 4.938 0.309 RESID 44 (T): C 173.843 173.843 174.337 -0.494 RESID 44 (T): CA 61.850 61.850 63.020 -1.169 RESID 44 (T): CB 69.934 69.934 68.297 1.637 RESID 44 (T): H 8.863 8.863 8.720 0.143 RESID 45 (I): N 128.542 128.542 128.970 -0.428 RESID 45 (I): HA 4.773 4.773 4.758 0.015 RESID 45 (I): C 174.323 174.323 175.075 -0.752 RESID 45 (I): CA 60.209 60.209 60.453 -0.244 RESID 45 (I): CB 41.435 41.435 39.826 1.609 RESID 45 (I): H 9.473 9.473 8.817 0.656 RESID 46 (R): N 125.510 125.510 126.390 -0.880 RESID 46 (R): HA 5.504 5.504 5.088 0.416 RESID 46 (R): C 175.231 175.231 174.804 0.427 RESID 46 (R): CA 54.470 54.470 55.037 -0.567 RESID 46 (R): CB 33.049 33.049 33.274 -0.225 RESID 46 (R): H 8.834 8.834 8.569 0.265 RESID 47 (S): N 113.644 113.644 117.115 -3.471 RESID 47 (S): HA 4.785 4.785 5.152 -0.367 RESID 47 (S): C 173.442 173.442 174.640 -1.198 RESID 47 (S): CA 57.876 57.876 55.547 2.329 RESID 47 (S): CB 65.013 65.013 65.963 -0.950 RESID 47 (S): H 8.538 8.538 8.871 -0.333 RESID 48 (N): N 124.083 124.083 121.963 2.120 RESID 48 (N): HA 5.499 5.499 5.053 0.446 RESID 48 (N): C 174.430 174.430 175.114 -0.684 RESID 48 (N): CA 53.083 53.083 53.323 -0.240 RESID 48 (N): CB 39.001 39.001 40.223 -1.222 RESID 48 (N): H 8.956 8.956 8.768 0.188 RESID 49 (D): N 121.236 121.236 120.579 0.657 RESID 49 (D): HA 4.960 4.960 4.783 0.177 RESID 49 (D): C 174.777 174.777 175.753 -0.976 RESID 49 (D): CA 52.535 52.535 52.845 -0.310 RESID 49 (D): CB 42.745 42.745 44.025 -1.280 RESID 49 (D): H 8.547 8.547 7.821 0.726 RESID 50 (K): N 128.272 128.272 123.200 5.072 RESID 50 (K): HA 2.878 2.878 3.344 -0.466 RESID 50 (K): C 177.047 177.047 177.285 -0.238 RESID 50 (K): CA 58.544 58.544 58.824 -0.280 RESID 50 (K): CB 31.967 31.967 32.140 -0.173 RESID 50 (K): H 8.684 8.684 8.403 0.281 RESID 51 (N): N 114.771 114.771 116.348 -1.577 RESID 51 (N): HA 4.287 4.287 4.451 -0.164 RESID 51 (N): C 177.928 177.928 177.089 0.839 RESID 51 (N): CA 56.083 56.083 56.167 -0.084 RESID 51 (N): CB 37.575 37.575 38.408 -0.833 RESID 51 (N): H 8.042 8.042 8.055 -0.013 RESID 52 (E): N 121.020 121.020 122.221 -1.201 RESID 52 (E): HA 4.006 4.006 4.021 -0.015 RESID 52 (E): C 177.581 177.581 178.289 -0.708 RESID 52 (E): CA 58.916 58.916 59.330 -0.414 RESID 52 (E): CB 28.434 28.434 29.686 -1.252 RESID 52 (E): H 7.609 7.609 7.720 -0.111 RESID 53 (V): N 119.048 119.048 119.076 -0.028 RESID 53 (V): HA 3.328 3.328 3.651 -0.323 RESID 53 (V): C 176.860 176.860 177.080 -0.220 RESID 53 (V): CA 66.555 66.555 65.921 0.634 RESID 53 (V): CB 30.760 30.760 31.868 -1.108 RESID 53 (V): H 7.679 7.679 7.958 -0.279 RESID 54 (D): N 118.766 118.766 119.458 -0.692 RESID 54 (D): HA 4.250 4.250 4.331 -0.081 RESID 54 (D): C 178.969 178.969 178.413 0.556 RESID 54 (D): CA 57.245 57.245 57.580 -0.335 RESID 54 (D): CB 39.258 39.258 40.691 -1.433 RESID 54 (D): H 8.153 8.153 7.783 0.370 RESID 55 (R): N 120.845 120.845 118.830 2.015 RESID 55 (R): HA 4.060 4.060 4.282 -0.222 RESID 55 (R): C 179.263 179.263 179.113 0.150 RESID 55 (R): CA 59.357 59.357 58.474 0.882 RESID 55 (R): CB 29.778 29.778 29.821 -0.043 RESID 55 (R): H 7.675 7.675 7.707 -0.032 RESID 56 (I): N 121.195 121.195 119.815 1.380 RESID 56 (I): HA 3.621 3.621 3.820 -0.199 RESID 56 (I): C 177.794 177.794 177.655 0.139 RESID 56 (I): CA 64.787 64.787 64.703 0.084 RESID 56 (I): CB 37.398 37.398 37.955 -0.557 RESID 56 (I): H 8.302 8.302 7.310 0.992 RESID 57 (L): N 119.554 119.554 119.953 -0.399 RESID 57 (L): HA 3.823 3.823 3.906 -0.083 RESID 57 (L): C 178.969 178.969 179.168 -0.199 RESID 57 (L): CA 58.403 58.403 58.090 0.312 RESID 57 (L): CB 41.141 41.141 41.636 -0.495 RESID 57 (L): H 8.555 8.555 8.119 0.436 RESID 58 (E): N 117.828 117.828 117.550 0.278 RESID 58 (E): HA 4.035 4.035 4.044 -0.009 RESID 58 (E): C 178.515 178.515 178.595 -0.080 RESID 58 (E): CA 59.113 59.113 58.694 0.419 RESID 58 (E): CB 28.489 28.489 29.221 -0.732 RESID 58 (E): H 7.693 7.693 8.324 -0.631 RESID 59 (E): N 119.258 119.258 120.932 -1.674 RESID 59 (E): HA 4.038 4.038 4.059 -0.021 RESID 59 (E): C 179.076 179.076 178.600 0.476 RESID 59 (E): CA 58.896 58.896 58.628 0.268 RESID 59 (E): CB 28.622 28.622 29.304 -0.682 RESID 59 (E): H 7.818 7.818 7.538 0.280 RESID 60 (V): N 119.251 119.251 118.923 0.328 RESID 60 (V): HA 3.454 3.454 3.635 -0.181 RESID 60 (V): C 177.153 177.153 176.887 0.266 RESID 60 (V): CA 66.286 66.286 65.517 0.769 RESID 60 (V): CB 31.310 31.310 31.711 -0.401 RESID 60 (V): H 8.648 8.648 8.093 0.555 RESID 61 (R): N 117.466 117.466 119.125 -1.659 RESID 61 (R): HA 4.043 4.043 4.161 -0.118 RESID 61 (R): C 177.821 177.821 177.705 0.116 RESID 61 (R): CA 58.917 58.917 58.241 0.676 RESID 61 (R): CB 29.625 29.625 29.569 0.056 RESID 61 (R): H 7.976 7.976 7.652 0.324 RESID 62 (R): N 115.261 115.261 118.582 -3.321 RESID 62 (R): HA 4.139 4.139 4.323 -0.184 RESID 62 (R): C 177.848 177.848 178.053 -0.205 RESID 62 (R): CA 57.864 57.864 57.226 0.638 RESID 62 (R): CB 30.623 30.623 30.192 0.431 RESID 62 (R): H 7.551 7.551 7.324 0.227 RESID 63 (K): N 116.374 116.374 117.632 -1.258 RESID 63 (K): HA 4.371 4.371 4.234 0.137 RESID 63 (K): C 176.860 176.860 177.296 -0.436 RESID 63 (K): CA 56.561 56.561 57.355 -0.794 RESID 63 (K): CB 33.477 33.477 33.597 -0.120 RESID 63 (K): H 8.019 8.019 7.868 0.151 RESID 64 (V): N 118.101 118.101 118.777 -0.676 RESID 64 (V): HA 4.564 4.564 4.598 -0.034 RESID 64 (V): CA 60.821 60.821 59.532 1.289 RESID 64 (V): CB 31.433 31.433 33.359 -1.926 RESID 64 (V): H 8.476 8.476 8.015 0.461 RESID 65 (P): HA 4.462 4.462 4.447 0.015 RESID 65 (P): C 177.554 177.554 177.287 0.267 RESID 65 (P): CA 64.415 64.415 64.583 -0.168 RESID 65 (P): CB 31.967 31.967 32.033 -0.066 RESID 66 (N): N 114.861 114.861 116.215 -1.354 RESID 66 (N): HA 4.763 4.763 4.709 0.054 RESID 66 (N): C 175.525 175.525 174.872 0.653 RESID 66 (N): CA 53.153 53.153 53.030 0.123 RESID 66 (N): CB 38.075 38.075 37.940 0.135 RESID 66 (N): H 8.587 8.587 8.378 0.209 RESID 67 (A): N 122.886 122.886 123.357 -0.471 RESID 67 (A): HA 4.388 4.388 4.430 -0.042 RESID 67 (A): C 177.340 177.340 177.124 0.216 RESID 67 (A): CA 52.729 52.729 52.021 0.708 RESID 67 (A): CB 18.573 18.573 19.993 -1.420 RESID 67 (A): H 7.888 7.888 7.299 0.589 RESID 68 (R): N 121.922 121.922 124.215 -2.293 RESID 68 (R): HA 4.633 4.633 4.352 0.281 RESID 68 (R): C 174.964 174.964 175.504 -0.540 RESID 68 (R): CA 55.338 55.338 55.285 0.054 RESID 68 (R): CB 30.958 30.958 29.778 1.180 RESID 68 (R): H 8.459 8.459 8.266 0.193 RESID 69 (V): N 123.012 123.012 126.600 -3.588 RESID 69 (V): HA 5.020 5.020 4.490 0.530 RESID 69 (V): C 175.498 175.498 175.689 -0.191 RESID 69 (V): CA 61.025 61.025 61.988 -0.963 RESID 69 (V): CB 34.327 34.327 32.923 1.404 RESID 69 (V): H 8.498 8.498 8.217 0.281 RESID 70 (R): N 125.842 125.842 129.171 -3.329 RESID 70 (R): HA 4.766 4.766 4.677 0.089 RESID 70 (R): C 174.724 174.724 174.327 0.397 RESID 70 (R): CA 55.000 55.000 54.798 0.202 RESID 70 (R): CB 32.900 32.900 32.595 0.305 RESID 70 (R): H 9.037 9.037 8.260 0.777 RESID 71 (E): N 126.956 126.956 127.431 -0.475 RESID 71 (E): HA 5.378 5.378 4.878 0.500 RESID 71 (E): C 175.098 175.098 175.816 -0.718 RESID 71 (E): CA 54.704 54.704 55.802 -1.098 RESID 71 (E): CB 30.803 30.803 31.029 -0.226 RESID 71 (E): H 9.178 9.178 8.778 0.400 RESID 72 (T): N 117.998 117.998 118.316 -0.318 RESID 72 (T): HA 4.670 4.670 4.724 -0.054 RESID 72 (T): C 172.561 172.561 173.728 -1.167 RESID 72 (T): CA 60.856 60.856 61.129 -0.273 RESID 72 (T): CB 71.578 71.578 70.872 0.706 RESID 72 (T): H 9.028 9.028 8.723 0.305 RESID 73 (E): N 123.883 123.883 125.964 -2.081 RESID 73 (E): HA 4.550 4.550 4.627 -0.077 RESID 73 (E): C 176.432 176.432 176.048 0.384 RESID 73 (E): CA 55.219 55.219 54.915 0.304 RESID 73 (E): CB 30.529 30.529 28.609 1.920 RESID 73 (E): H 8.549 8.549 8.651 -0.102 RESID 74 (T): N 117.513 117.513 120.595 -3.082 RESID 74 (T): HA 4.309 4.309 4.161 0.148 RESID 74 (T): C 174.911 174.911 174.082 0.829 RESID 74 (T): CA 61.789 61.789 63.386 -1.597 RESID 74 (T): CB 69.590 69.590 68.874 0.716 RESID 74 (T): H 8.427 8.427 8.152 0.275 RESID 75 (G): N 111.048 111.048 113.790 -2.742 RESID 75 (G): C 174.270 174.270 174.300 -0.030 RESID 75 (G): CA 45.142 45.142 44.925 0.217 RESID 75 (G): H 8.400 8.400 8.403 -0.003 RESID 76 (S): N 115.611 115.611 115.071 0.540 RESID 76 (S): HA 4.369 4.369 4.419 -0.050 RESID 76 (S): C 174.831 174.831 175.887 -1.056 RESID 76 (S): CA 58.402 58.402 59.738 -1.336 RESID 76 (S): CB 63.701 63.701 63.480 0.221 RESID 76 (S): H 8.249 8.249 8.200 0.049 RESID 77 (L): N 123.994 123.994 121.408 2.586 RESID 77 (L): HA 4.281 4.281 4.401 -0.120 RESID 77 (L): C 177.314 177.314 176.124 1.190 RESID 77 (L): CA 55.022 55.022 54.698 0.324 RESID 77 (L): CB 41.943 41.943 40.744 1.199 RESID 77 (L): H 8.310 8.310 7.730 0.580 RESID 78 (E): N 120.798 120.798 124.640 -3.842 RESID 78 (E): HA 4.150 4.150 4.526 -0.376 RESID 78 (E): C 176.192 176.192 176.100 0.092 RESID 78 (E): CA 56.511 56.511 55.365 1.146 RESID 78 (E): CB 29.801 29.801 30.444 -0.643 RESID 78 (E): H 8.202 8.202 8.085 0.117 RESID 79 (H): N 118.993 118.993 113.922 5.071 RESID 79 (H): HA 4.650 4.650 4.870 -0.220 RESID 79 (H): C 174.163 174.163 174.383 -0.220 RESID 79 (H): CA 55.352 55.352 54.896 0.456 RESID 79 (H): CB 28.694 28.694 30.426 -1.732 RESID 79 (H): H 8.492 8.492 8.427 0.065 RESID 80 (H): N 119.027 119.027 123.134 -4.107 RESID 80 (H): HA 4.652 4.652 4.501 0.151 RESID 80 (H): C 174.136 174.136 175.239 -1.103 RESID 80 (H): CA 55.057 55.057 56.562 -1.505 RESID 80 (H): CB 28.548 28.548 30.117 -1.569 RESID 80 (H): H 8.545 8.545 8.620 -0.075 RESID 81 (H): N 119.621 119.621 122.455 -2.834 RESID 81 (H): HA 4.671 4.671 4.792 -0.121 RESID 81 (H): C 174.163 174.163 175.672 -1.509 RESID 81 (H): CA 55.163 55.163 56.211 -1.048 RESID 81 (H): CB 28.669 28.669 30.763 -2.094 RESID 81 (H): H 8.665 8.665 8.538 0.127 RESID 82 (H): N 120.375 120.375 120.121 0.254 RESID 82 (H): HA 4.687 4.687 4.834 -0.147 RESID 82 (H): C 173.896 173.896 174.420 -0.524 RESID 82 (H): CA 55.182 55.182 55.043 0.139 RESID 82 (H): CB 28.792 28.792 29.633 -0.841 RESID 82 (H): H 8.703 8.703 8.402 0.301 RESID 83 (H): N 120.673 120.673 123.836 -3.163 RESID 83 (H): HA 4.680 4.680 4.542 0.138 RESID 83 (H): C 173.442 173.442 174.480 -1.038 RESID 83 (H): CA 55.314 55.314 56.594 -1.280 RESID 83 (H): CB 28.703 28.703 29.942 -1.240 RESID 83 (H): H 8.597 8.597 8.662 -0.065 N HA C CA CB H RESID 3 (Q): -1.452 -0.017 -1.168 1.400 -0.305 0.154 RESID 4 (W): -0.477 0.218 0.172 2.016 1.085 0.207 RESID 5 (Q): -4.627 0.034 -0.086 -0.039 0.615 0.393 RESID 6 (I): -4.556 -0.053 -1.520 -0.603 1.393 0.548 RESID 7 (K): 1.552 0.358 -0.397 -0.208 0.629 0.550 RESID 8 (I): -2.722 0.440 -1.074 -0.674 2.731 0.630 RESID 9 (Y): -4.274 0.270 -0.094 -0.975 2.205 0.064 RESID 10 (S): -3.494 -0.376 -0.385 0.952 -1.203 -0.129 RESID 11 (E): 1.253 0.174 -2.007 -0.933 -0.375 0.098 RESID 12 (N): -4.623 0.112 ----- 2.185 0.058 0.113 RESID 13 (E): ----- 0.295 ----- -0.430 -0.541 ----- RESID 14 (R): ----- -0.027 ----- 0.085 1.419 ----- RESID 15 (E): ----- -0.023 -0.365 -0.117 0.277 -0.784 RESID 16 (F): -1.198 -0.011 -0.635 -0.395 -0.297 -0.246 RESID 17 (R): -0.369 -0.068 0.501 1.437 0.052 0.170 RESID 18 (E): -0.502 -0.032 0.353 0.634 -0.049 0.184 RESID 19 (L): 0.355 -0.101 -0.918 0.655 0.294 0.821 RESID 20 (I): -0.190 0.035 -0.948 -0.201 -0.387 0.834 RESID 21 (E): -0.947 -0.086 -0.201 0.397 -0.694 -0.500 RESID 22 (R): -1.758 -0.126 0.751 0.048 -0.457 -0.042 RESID 23 (L): 1.198 -0.265 1.691 0.899 0.322 0.128 RESID 24 (E): 0.099 -0.093 -0.159 0.271 -0.692 0.458 RESID 25 (E): -1.738 -0.056 -0.553 -0.946 -0.978 -0.219 RESID 26 (E): -0.413 -0.036 -1.794 -1.321 -1.210 -0.289 RESID 27 (R): 5.541 0.464 ----- -3.419 3.425 0.065 RESID 28 (P): ----- 0.122 -0.422 -1.173 1.674 ----- RESID 29 (S): 4.373 -0.134 0.919 2.263 -0.255 0.723 RESID 30 (V): -1.748 0.470 -0.274 -1.692 1.785 0.487 RESID 31 (Q): -4.529 0.148 -0.133 -0.265 -0.179 0.619 RESID 32 (Y): 1.868 0.109 -0.711 -0.254 0.555 -0.017 RESID 33 (T): -5.092 -0.065 -0.017 -1.333 0.550 0.349 RESID 34 (E): -2.826 0.531 -1.108 -1.183 1.426 0.274 RESID 35 (T): -8.084 0.071 -0.714 -0.590 0.558 0.081 RESID 36 (T): -6.265 0.448 -0.243 -1.672 1.487 -0.299 RESID 37 (R): -2.258 -0.035 0.438 0.700 -0.296 -0.221 RESID 38 (N): 1.605 -0.034 -0.081 0.084 -0.865 0.356 RESID 39 (G): -0.304 ----- -0.298 0.241 ----- 0.354 RESID 40 (R): -1.708 0.230 -0.366 -0.331 -0.052 0.229 RESID 41 (R): 1.565 0.306 -0.086 0.223 1.015 0.588 RESID 42 (Q): -1.619 0.521 -0.222 0.233 1.980 0.160 RESID 43 (L): -2.464 0.211 -0.801 -0.223 2.556 0.593 RESID 44 (T): -6.184 0.309 -0.494 -1.169 1.637 0.143 RESID 45 (I): -0.428 0.015 -0.752 -0.244 1.609 0.656 RESID 46 (R): -0.880 0.416 0.427 -0.567 -0.225 0.265 RESID 47 (S): -3.471 -0.367 -1.198 2.329 -0.950 -0.333 RESID 48 (N): 2.120 0.446 -0.684 -0.240 -1.222 0.188 RESID 49 (D): 0.657 0.177 -0.976 -0.310 -1.280 0.726 RESID 50 (K): 5.072 -0.466 -0.238 -0.280 -0.173 0.281 RESID 51 (N): -1.577 -0.164 0.839 -0.084 -0.833 -0.013 RESID 52 (E): -1.201 -0.015 -0.708 -0.414 -1.252 -0.111 RESID 53 (V): -0.028 -0.323 -0.220 0.634 -1.108 -0.279 RESID 54 (D): -0.692 -0.081 0.556 -0.335 -1.433 0.370 RESID 55 (R): 2.015 -0.222 0.150 0.882 -0.043 -0.032 RESID 56 (I): 1.380 -0.199 0.139 0.084 -0.557 0.992 RESID 57 (L): -0.399 -0.083 -0.199 0.312 -0.495 0.436 RESID 58 (E): 0.278 -0.009 -0.080 0.419 -0.732 -0.631 RESID 59 (E): -1.674 -0.021 0.476 0.268 -0.682 0.280 RESID 60 (V): 0.328 -0.181 0.266 0.769 -0.401 0.555 RESID 61 (R): -1.659 -0.118 0.116 0.676 0.056 0.324 RESID 62 (R): -3.321 -0.184 -0.205 0.638 0.431 0.227 RESID 63 (K): -1.258 0.137 -0.436 -0.794 -0.120 0.151 RESID 64 (V): -0.676 -0.034 ----- 1.289 -1.926 0.461 RESID 65 (P): ----- 0.015 0.267 -0.168 -0.066 ----- RESID 66 (N): -1.354 0.054 0.653 0.123 0.135 0.209 RESID 67 (A): -0.471 -0.042 0.216 0.708 -1.420 0.589 RESID 68 (R): -2.293 0.281 -0.540 0.054 1.180 0.193 RESID 69 (V): -3.588 0.530 -0.191 -0.963 1.404 0.281 RESID 70 (R): -3.329 0.089 0.397 0.202 0.305 0.777 RESID 71 (E): -0.475 0.500 -0.718 -1.098 -0.226 0.400 RESID 72 (T): -0.318 -0.054 -1.167 -0.273 0.706 0.305 RESID 73 (E): -2.081 -0.077 0.384 0.304 1.920 -0.102 RESID 74 (T): -3.082 0.148 0.829 -1.597 0.716 0.275 RESID 75 (G): -2.742 ----- -0.030 0.217 ----- -0.003 RESID 76 (S): 0.540 -0.050 -1.056 -1.336 0.221 0.049 RESID 77 (L): 2.586 -0.120 1.190 0.324 1.199 0.580 RESID 78 (E): -3.842 -0.376 0.092 1.146 -0.643 0.117 RESID 79 (H): 5.071 -0.220 -0.220 0.456 -1.732 0.065 RESID 80 (H): -4.107 0.151 -1.103 -1.505 -1.569 -0.075 RESID 81 (H): -2.834 -0.121 -1.509 -1.048 -2.094 0.127 RESID 82 (H): 0.254 -0.147 -0.524 0.139 -0.841 0.301 RESID 83 (H): -3.163 0.138 -1.038 -1.280 -1.240 -0.065 DATA CS_STAT_INFO N RMS: 2.815 ppm Count: 76 Average Difference: 1.153 +/- 2.585 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 79 Average Difference: -0.046 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.802 ppm Count: 77 Average Difference: 0.301 +/- 0.748 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 82 Average Difference: 0.087 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 79 Average Difference: -0.095 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 77 Average Difference: -0.210 +/- 0.342 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): C 168.636 168.636 172.385 -3.749 RESID 2 (G): CA 42.933 42.933 44.446 -1.513 RESID 3 (Q): N 118.136 118.136 121.741 -3.605 RESID 3 (Q): HA 4.603 4.603 4.356 0.247 RESID 3 (Q): C 173.682 173.682 175.202 -1.520 RESID 3 (Q): CA 55.895 55.895 54.434 1.461 RESID 3 (Q): CB 31.096 31.096 30.304 0.792 RESID 3 (Q): H 7.989 7.989 7.959 0.030 RESID 4 (W): N 124.214 124.214 126.158 -1.944 RESID 4 (W): HA 5.145 5.145 4.766 0.379 RESID 4 (W): C 175.151 175.151 175.488 -0.337 RESID 4 (W): CA 58.000 58.000 56.722 1.278 RESID 4 (W): CB 32.615 32.615 31.711 0.904 RESID 4 (W): H 8.964 8.964 8.923 0.041 RESID 5 (Q): N 120.419 120.419 120.418 0.001 RESID 5 (Q): HA 5.576 5.576 5.496 0.080 RESID 5 (Q): C 174.670 174.670 174.574 0.096 RESID 5 (Q): CA 53.964 53.964 54.504 -0.540 RESID 5 (Q): CB 32.615 32.615 32.312 0.303 RESID 5 (Q): H 9.100 9.100 8.906 0.194 RESID 6 (I): N 123.595 123.595 129.667 -6.072 RESID 6 (I): HA 4.873 4.873 4.528 0.345 RESID 6 (I): C 174.190 174.190 175.219 -1.029 RESID 6 (I): CA 59.648 59.648 60.686 -1.038 RESID 6 (I): CB 41.291 41.291 38.367 2.924 RESID 6 (I): H 9.324 9.324 8.930 0.394 RESID 7 (K): N 126.672 126.672 129.266 -2.594 RESID 7 (K): HA 5.344 5.344 4.895 0.449 RESID 7 (K): C 175.017 175.017 175.868 -0.851 RESID 7 (K): CA 54.964 54.964 55.378 -0.414 RESID 7 (K): CB 35.036 35.036 33.002 2.034 RESID 7 (K): H 8.856 8.856 8.725 0.131 RESID 8 (I): N 122.466 122.466 126.064 -3.598 RESID 8 (I): HA 4.910 4.910 4.534 0.376 RESID 8 (I): C 174.430 174.430 175.662 -1.232 RESID 8 (I): CA 59.979 59.979 60.491 -0.512 RESID 8 (I): CB 41.386 41.386 38.210 3.176 RESID 8 (I): H 8.934 8.934 8.419 0.515 RESID 9 (Y): N 125.263 125.263 129.388 -4.125 RESID 9 (Y): HA 5.275 5.275 5.145 0.130 RESID 9 (Y): C 175.390 175.390 175.125 0.265 RESID 9 (Y): CA 56.600 56.600 57.538 -0.938 RESID 9 (Y): CB 40.120 40.120 39.645 0.475 RESID 9 (Y): H 9.000 9.000 9.245 -0.245 RESID 10 (S): N 115.822 115.822 118.063 -2.241 RESID 10 (S): HA 4.636 4.636 4.883 -0.247 RESID 10 (S): C 174.083 174.083 174.219 -0.136 RESID 10 (S): CA 57.986 57.986 56.855 1.131 RESID 10 (S): CB 64.962 64.962 64.697 0.265 RESID 10 (S): H 8.206 8.206 8.690 -0.484 RESID 11 (E): N 123.684 123.684 127.732 -4.048 RESID 11 (E): HA 4.461 4.461 4.033 0.428 RESID 11 (E): C 175.284 175.284 176.353 -1.069 RESID 11 (E): CA 56.717 56.717 58.249 -1.532 RESID 11 (E): CB 29.811 29.811 29.408 0.403 RESID 11 (E): H 8.812 8.812 8.835 -0.023 RESID 12 (N): N 115.576 115.576 120.542 -4.966 RESID 12 (N): HA 4.791 4.791 4.637 0.154 RESID 12 (N): CA 55.000 55.000 52.873 2.127 RESID 12 (N): CB 39.441 39.441 38.275 1.166 RESID 12 (N): H 8.075 8.075 7.965 0.110 RESID 13 (E): HA 4.253 4.253 3.951 0.302 RESID 13 (E): CA 59.000 59.000 59.357 -0.357 RESID 13 (E): CB 29.000 29.000 29.628 -0.628 RESID 14 (R): HA 4.028 4.028 4.159 -0.131 RESID 14 (R): CA 59.237 59.237 58.388 0.849 RESID 14 (R): CB 31.000 31.000 29.827 1.173 RESID 15 (E): HA 4.048 4.048 4.183 -0.135 RESID 15 (E): C 178.355 178.355 178.907 -0.552 RESID 15 (E): CA 59.348 59.348 59.564 -0.216 RESID 15 (E): CB 29.169 29.169 29.186 -0.017 RESID 15 (E): H 7.705 7.705 8.048 -0.343 RESID 16 (F): N 119.437 119.437 118.688 0.749 RESID 16 (F): HA 4.254 4.254 4.160 0.094 RESID 16 (F): C 176.726 176.726 177.475 -0.749 RESID 16 (F): CA 60.663 60.663 61.145 -0.482 RESID 16 (F): CB 38.889 38.889 39.378 -0.489 RESID 16 (F): H 8.053 8.053 7.958 0.095 RESID 17 (R): N 117.585 117.585 120.027 -2.442 RESID 17 (R): HA 3.853 3.853 3.967 -0.114 RESID 17 (R): C 179.156 179.156 178.437 0.719 RESID 17 (R): CA 59.149 59.149 58.631 0.518 RESID 17 (R): CB 29.334 29.334 29.765 -0.431 RESID 17 (R): H 8.247 8.247 7.916 0.331 RESID 18 (E): N 118.621 118.621 118.970 -0.349 RESID 18 (E): HA 4.018 4.018 4.278 -0.260 RESID 18 (E): C 178.809 178.809 178.891 -0.082 RESID 18 (E): CA 59.149 59.149 58.842 0.307 RESID 18 (E): CB 28.737 28.737 29.118 -0.381 RESID 18 (E): H 8.031 8.031 7.860 0.171 RESID 19 (L): N 121.020 121.020 120.231 0.789 RESID 19 (L): HA 3.883 3.883 3.950 -0.067 RESID 19 (L): C 177.874 177.874 178.555 -0.681 RESID 19 (L): CA 57.939 57.939 57.842 0.097 RESID 19 (L): CB 41.139 41.139 40.413 0.726 RESID 19 (L): H 7.986 7.986 7.366 0.620 RESID 20 (I): N 118.908 118.908 118.504 0.404 RESID 20 (I): HA 3.083 3.083 3.231 -0.148 RESID 20 (I): C 177.447 177.447 178.493 -1.046 RESID 20 (I): CA 64.891 64.891 63.836 1.056 RESID 20 (I): CB 36.866 36.866 36.343 0.523 RESID 20 (I): H 8.007 8.007 7.178 0.829 RESID 21 (E): N 117.787 117.787 118.950 -1.163 RESID 21 (E): HA 3.933 3.933 3.843 0.090 RESID 21 (E): C 178.969 178.969 179.278 -0.309 RESID 21 (E): CA 59.098 59.098 59.620 -0.522 RESID 21 (E): CB 28.250 28.250 29.310 -1.060 RESID 21 (E): H 7.747 7.747 7.765 -0.018 RESID 22 (R): N 117.258 117.258 119.073 -1.815 RESID 22 (R): HA 4.125 4.125 4.181 -0.056 RESID 22 (R): C 179.556 179.556 178.972 0.584 RESID 22 (R): CA 57.709 57.709 58.408 -0.699 RESID 22 (R): CB 29.283 29.283 29.950 -0.667 RESID 22 (R): H 7.579 7.579 7.559 0.020 RESID 23 (L): N 120.111 120.111 118.751 1.360 RESID 23 (L): HA 3.917 3.917 3.958 -0.041 RESID 23 (L): C 180.090 180.090 179.211 0.879 RESID 23 (L): CA 57.477 57.477 57.977 -0.500 RESID 23 (L): CB 40.795 40.795 41.197 -0.403 RESID 23 (L): H 8.403 8.403 8.158 0.245 RESID 24 (E): N 117.996 117.996 117.915 0.081 RESID 24 (E): HA 4.165 4.165 4.104 0.061 RESID 24 (E): C 177.874 177.874 179.162 -1.288 RESID 24 (E): CA 58.389 58.389 58.969 -0.580 RESID 24 (E): CB 28.608 28.608 29.049 -0.441 RESID 24 (E): H 8.400 8.400 7.804 0.596 RESID 25 (E): N 115.852 115.852 119.082 -3.230 RESID 25 (E): HA 4.301 4.301 4.165 0.136 RESID 25 (E): C 176.930 176.930 179.355 -2.425 RESID 25 (E): CA 56.288 56.288 58.647 -2.359 RESID 25 (E): CB 29.205 29.205 29.482 -0.277 RESID 25 (E): H 7.410 7.410 7.728 -0.318 RESID 26 (E): N 118.759 118.759 118.061 0.698 RESID 26 (E): HA 4.235 4.235 4.273 -0.038 RESID 26 (E): C 175.792 175.792 176.830 -1.038 RESID 26 (E): CA 56.381 56.381 56.071 0.310 RESID 26 (E): CB 29.025 29.025 30.093 -1.069 RESID 26 (E): H 7.356 7.356 7.942 -0.586 RESID 27 (R): N 121.906 121.906 116.574 5.332 RESID 27 (R): HA 4.525 4.525 4.109 0.416 RESID 27 (R): CA 53.261 53.261 56.034 -2.773 RESID 27 (R): CB 31.488 31.488 27.499 3.989 RESID 27 (R): H 8.009 8.009 7.486 0.523 RESID 28 (P): HA 4.688 4.688 4.427 0.261 RESID 28 (P): C 176.219 176.219 176.682 -0.463 RESID 28 (P): CA 62.818 62.818 64.131 -1.313 RESID 28 (P): CB 34.074 34.074 32.230 1.844 RESID 29 (S): N 117.944 117.944 112.669 5.275 RESID 29 (S): HA 4.339 4.339 4.604 -0.265 RESID 29 (S): C 174.530 174.530 173.812 0.718 RESID 29 (S): CA 60.322 60.322 58.457 1.865 RESID 29 (S): CB 63.372 63.372 63.499 -0.127 RESID 29 (S): H 8.640 8.640 7.990 0.650 RESID 30 (V): N 121.195 121.195 126.013 -4.818 RESID 30 (V): HA 4.444 4.444 4.244 0.200 RESID 30 (V): C 174.884 174.884 176.532 -1.648 RESID 30 (V): CA 60.616 60.616 62.960 -2.344 RESID 30 (V): CB 33.629 33.629 32.434 1.195 RESID 30 (V): H 8.336 8.336 8.533 -0.197 RESID 31 (Q): N 124.366 124.366 127.735 -3.369 RESID 31 (Q): HA 4.550 4.550 4.258 0.292 RESID 31 (Q): C 174.483 174.483 174.858 -0.375 RESID 31 (Q): CA 55.362 55.362 56.003 -0.641 RESID 31 (Q): CB 29.747 29.747 28.717 1.030 RESID 31 (Q): H 8.661 8.661 8.834 -0.173 RESID 32 (Y): N 119.240 119.240 119.644 -0.404 RESID 32 (Y): HA 5.773 5.773 5.683 0.090 RESID 32 (Y): C 173.869 173.869 174.503 -0.634 RESID 32 (Y): CA 55.533 55.533 55.363 0.170 RESID 32 (Y): CB 42.044 42.044 41.324 0.720 RESID 32 (Y): H 8.098 8.098 7.994 0.104 RESID 33 (T): N 113.095 113.095 117.022 -3.927 RESID 33 (T): HA 4.556 4.556 4.666 -0.110 RESID 33 (T): C 173.095 173.095 172.859 0.236 RESID 33 (T): CA 60.711 60.711 62.040 -1.329 RESID 33 (T): CB 71.828 71.828 71.662 0.166 RESID 33 (T): H 8.741 8.741 8.545 0.196 RESID 34 (E): N 126.281 126.281 127.594 -1.313 RESID 34 (E): HA 5.520 5.520 4.933 0.587 RESID 34 (E): C 175.017 175.017 175.797 -0.780 RESID 34 (E): CA 54.673 54.673 56.163 -1.490 RESID 34 (E): CB 31.618 31.618 30.611 1.007 RESID 34 (E): H 9.205 9.205 8.837 0.368 RESID 35 (T): N 117.827 117.827 123.736 -5.909 RESID 35 (T): HA 4.713 4.713 4.715 -0.002 RESID 35 (T): C 172.908 172.908 172.794 0.114 RESID 35 (T): CA 60.514 60.514 61.377 -0.863 RESID 35 (T): CB 71.081 71.081 71.652 -0.571 RESID 35 (T): H 8.866 8.866 8.672 0.194 RESID 36 (T): N 117.798 117.798 117.926 -0.128 RESID 36 (T): HA 4.980 4.980 4.741 0.239 RESID 36 (T): C 173.869 173.869 173.559 0.310 RESID 36 (T): CA 61.482 61.482 61.095 0.387 RESID 36 (T): CB 69.884 69.884 70.469 -0.585 RESID 36 (T): H 8.454 8.454 8.333 0.121 RESID 37 (R): N 125.152 125.152 125.904 -0.752 RESID 37 (R): HA 4.529 4.529 4.601 -0.072 RESID 37 (R): C 176.085 176.085 175.744 0.341 RESID 37 (R): CA 55.281 55.281 55.535 -0.254 RESID 37 (R): CB 31.988 31.988 32.359 -0.371 RESID 37 (R): H 8.450 8.450 8.614 -0.164 RESID 38 (N): N 124.576 124.576 122.435 2.141 RESID 38 (N): HA 4.408 4.408 4.410 -0.002 RESID 38 (N): C 175.017 175.017 175.113 -0.096 RESID 38 (N): CA 54.156 54.156 54.910 -0.755 RESID 38 (N): CB 37.252 37.252 37.962 -0.710 RESID 38 (N): H 9.581 9.581 8.947 0.634 RESID 39 (G): N 103.892 103.892 105.855 -1.963 RESID 39 (G): C 173.522 173.522 173.295 0.227 RESID 39 (G): CA 45.159 45.159 45.085 0.074 RESID 39 (G): H 8.607 8.607 8.128 0.479 RESID 40 (R): N 120.550 120.550 121.773 -1.223 RESID 40 (R): HA 4.625 4.625 4.640 -0.015 RESID 40 (R): C 175.071 175.071 175.403 -0.332 RESID 40 (R): CA 55.235 55.235 54.766 0.469 RESID 40 (R): CB 31.466 31.466 31.465 0.001 RESID 40 (R): H 7.794 7.794 7.709 0.085 RESID 41 (R): N 124.986 124.986 122.401 2.585 RESID 41 (R): HA 4.650 4.650 4.427 0.223 RESID 41 (R): C 175.071 175.071 175.545 -0.474 RESID 41 (R): CA 55.761 55.761 55.523 0.238 RESID 41 (R): CB 30.487 30.487 30.012 0.475 RESID 41 (R): H 8.670 8.670 8.056 0.614 RESID 42 (Q): N 121.577 121.577 122.629 -1.052 RESID 42 (Q): HA 5.292 5.292 4.861 0.431 RESID 42 (Q): C 174.163 174.163 174.477 -0.314 RESID 42 (Q): CA 53.814 53.814 53.748 0.066 RESID 42 (Q): CB 32.463 32.463 30.530 1.933 RESID 42 (Q): H 8.798 8.798 8.496 0.302 RESID 43 (L): N 125.904 125.904 128.845 -2.941 RESID 43 (L): HA 5.338 5.338 5.156 0.182 RESID 43 (L): C 175.525 175.525 176.093 -0.568 RESID 43 (L): CA 53.275 53.275 53.553 -0.278 RESID 43 (L): CB 46.125 46.125 43.602 2.523 RESID 43 (L): H 9.067 9.067 8.672 0.395 RESID 44 (T): N 119.669 119.669 125.875 -6.206 RESID 44 (T): HA 5.247 5.247 4.445 0.802 RESID 44 (T): C 173.843 173.843 173.549 0.294 RESID 44 (T): CA 61.850 61.850 63.103 -1.253 RESID 44 (T): CB 69.934 69.934 68.689 1.245 RESID 44 (T): H 8.863 8.863 8.859 0.004 RESID 45 (I): N 128.542 128.542 129.524 -0.982 RESID 45 (I): HA 4.773 4.773 4.547 0.226 RESID 45 (I): C 174.323 174.323 175.078 -0.755 RESID 45 (I): CA 60.209 60.209 60.604 -0.395 RESID 45 (I): CB 41.435 41.435 38.334 3.101 RESID 45 (I): H 9.473 9.473 8.628 0.845 RESID 46 (R): N 125.510 125.510 129.708 -4.198 RESID 46 (R): HA 5.504 5.504 5.147 0.357 RESID 46 (R): C 175.231 175.231 175.375 -0.144 RESID 46 (R): CA 54.470 54.470 55.350 -0.880 RESID 46 (R): CB 33.049 33.049 31.007 2.042 RESID 46 (R): H 8.834 8.834 8.513 0.321 RESID 47 (S): N 113.644 113.644 119.155 -5.511 RESID 47 (S): HA 4.785 4.785 4.995 -0.210 RESID 47 (S): C 173.442 173.442 174.280 -0.838 RESID 47 (S): CA 57.876 57.876 57.092 0.784 RESID 47 (S): CB 65.013 65.013 65.648 -0.635 RESID 47 (S): H 8.538 8.538 8.902 -0.364 RESID 48 (N): N 124.083 124.083 121.813 2.270 RESID 48 (N): HA 5.499 5.499 4.942 0.557 RESID 48 (N): C 174.430 174.430 174.835 -0.405 RESID 48 (N): CA 53.083 53.083 53.465 -0.382 RESID 48 (N): CB 39.001 39.001 40.183 -1.182 RESID 48 (N): H 8.956 8.956 8.965 -0.009 RESID 49 (D): N 121.236 121.236 119.305 1.931 RESID 49 (D): HA 4.960 4.960 5.039 -0.079 RESID 49 (D): C 174.777 174.777 175.945 -1.168 RESID 49 (D): CA 52.535 52.535 52.795 -0.260 RESID 49 (D): CB 42.745 42.745 43.825 -1.080 RESID 49 (D): H 8.547 8.547 7.806 0.741 RESID 50 (K): N 128.272 128.272 123.176 5.096 RESID 50 (K): HA 2.878 2.878 3.638 -0.760 RESID 50 (K): C 177.047 177.047 177.840 -0.793 RESID 50 (K): CA 58.544 58.544 59.525 -0.981 RESID 50 (K): CB 31.967 31.967 32.197 -0.230 RESID 50 (K): H 8.684 8.684 8.627 0.057 RESID 51 (N): N 114.771 114.771 115.922 -1.151 RESID 51 (N): HA 4.287 4.287 4.387 -0.100 RESID 51 (N): C 177.928 177.928 177.853 0.075 RESID 51 (N): CA 56.083 56.083 56.255 -0.172 RESID 51 (N): CB 37.575 37.575 38.020 -0.445 RESID 51 (N): H 8.042 8.042 8.086 -0.044 RESID 52 (E): N 121.020 121.020 121.296 -0.276 RESID 52 (E): HA 4.006 4.006 4.055 -0.049 RESID 52 (E): C 177.581 177.581 178.242 -0.661 RESID 52 (E): CA 58.916 58.916 59.139 -0.223 RESID 52 (E): CB 28.434 28.434 29.889 -1.455 RESID 52 (E): H 7.609 7.609 7.798 -0.189 RESID 53 (V): N 119.048 119.048 120.310 -1.262 RESID 53 (V): HA 3.328 3.328 3.641 -0.313 RESID 53 (V): C 176.860 176.860 177.671 -0.811 RESID 53 (V): CA 66.555 66.555 65.760 0.795 RESID 53 (V): CB 30.760 30.760 31.343 -0.583 RESID 53 (V): H 7.679 7.679 7.737 -0.058 RESID 54 (D): N 118.766 118.766 119.090 -0.324 RESID 54 (D): HA 4.250 4.250 4.193 0.057 RESID 54 (D): C 178.969 178.969 178.696 0.273 RESID 54 (D): CA 57.245 57.245 57.694 -0.450 RESID 54 (D): CB 39.258 39.258 39.857 -0.599 RESID 54 (D): H 8.153 8.153 8.392 -0.239 RESID 55 (R): N 120.845 120.845 120.245 0.600 RESID 55 (R): HA 4.060 4.060 4.114 -0.054 RESID 55 (R): C 179.263 179.263 178.609 0.654 RESID 55 (R): CA 59.357 59.357 58.346 1.011 RESID 55 (R): CB 29.778 29.778 29.697 0.081 RESID 55 (R): H 7.675 7.675 7.439 0.236 RESID 56 (I): N 121.195 121.195 119.804 1.391 RESID 56 (I): HA 3.621 3.621 3.703 -0.082 RESID 56 (I): C 177.794 177.794 177.898 -0.104 RESID 56 (I): CA 64.787 64.787 65.032 -0.245 RESID 56 (I): CB 37.398 37.398 37.769 -0.371 RESID 56 (I): H 8.302 8.302 7.538 0.764 RESID 57 (L): N 119.554 119.554 120.684 -1.130 RESID 57 (L): HA 3.823 3.823 3.909 -0.086 RESID 57 (L): C 178.969 178.969 178.411 0.558 RESID 57 (L): CA 58.403 58.403 58.139 0.264 RESID 57 (L): CB 41.141 41.141 41.912 -0.771 RESID 57 (L): H 8.555 8.555 8.072 0.483 RESID 58 (E): N 117.828 117.828 117.298 0.530 RESID 58 (E): HA 4.035 4.035 3.979 0.056 RESID 58 (E): C 178.515 178.515 178.640 -0.125 RESID 58 (E): CA 59.113 59.113 58.870 0.243 RESID 58 (E): CB 28.489 28.489 29.229 -0.740 RESID 58 (E): H 7.693 7.693 7.790 -0.097 RESID 59 (E): N 119.258 119.258 120.459 -1.201 RESID 59 (E): HA 4.038 4.038 4.040 -0.002 RESID 59 (E): C 179.076 179.076 178.801 0.275 RESID 59 (E): CA 58.896 58.896 58.813 0.083 RESID 59 (E): CB 28.622 28.622 29.340 -0.718 RESID 59 (E): H 7.818 7.818 7.941 -0.123 RESID 60 (V): N 119.251 119.251 119.368 -0.117 RESID 60 (V): HA 3.454 3.454 3.653 -0.199 RESID 60 (V): C 177.153 177.153 177.225 -0.072 RESID 60 (V): CA 66.286 66.286 65.957 0.329 RESID 60 (V): CB 31.310 31.310 31.885 -0.575 RESID 60 (V): H 8.648 8.648 8.026 0.622 RESID 61 (R): N 117.466 117.466 118.012 -0.546 RESID 61 (R): HA 4.043 4.043 4.173 -0.130 RESID 61 (R): C 177.821 177.821 178.166 -0.345 RESID 61 (R): CA 58.917 58.917 57.967 0.950 RESID 61 (R): CB 29.625 29.625 29.360 0.265 RESID 61 (R): H 7.976 7.976 7.643 0.333 RESID 62 (R): N 115.261 115.261 117.925 -2.664 RESID 62 (R): HA 4.139 4.139 4.272 -0.133 RESID 62 (R): C 177.848 177.848 178.228 -0.380 RESID 62 (R): CA 57.864 57.864 57.578 0.286 RESID 62 (R): CB 30.623 30.623 29.804 0.819 RESID 62 (R): H 7.551 7.551 7.587 -0.036 RESID 63 (K): N 116.374 116.374 117.340 -0.966 RESID 63 (K): HA 4.371 4.371 4.294 0.077 RESID 63 (K): C 176.860 176.860 177.452 -0.592 RESID 63 (K): CA 56.561 56.561 57.501 -0.940 RESID 63 (K): CB 33.477 33.477 33.609 -0.132 RESID 63 (K): H 8.019 8.019 8.008 0.011 RESID 64 (V): N 118.101 118.101 113.457 4.644 RESID 64 (V): HA 4.564 4.564 4.889 -0.325 RESID 64 (V): CA 60.821 60.821 58.775 2.046 RESID 64 (V): CB 31.433 31.433 32.524 -1.091 RESID 64 (V): H 8.476 8.476 7.565 0.911 RESID 65 (P): HA 4.462 4.462 4.498 -0.036 RESID 65 (P): C 177.554 177.554 177.477 0.077 RESID 65 (P): CA 64.415 64.415 64.410 0.005 RESID 65 (P): CB 31.967 31.967 32.325 -0.358 RESID 66 (N): N 114.861 114.861 117.356 -2.495 RESID 66 (N): HA 4.763 4.763 4.726 0.037 RESID 66 (N): C 175.525 175.525 174.211 1.314 RESID 66 (N): CA 53.153 53.153 53.997 -0.844 RESID 66 (N): CB 38.075 38.075 39.485 -1.410 RESID 66 (N): H 8.587 8.587 8.106 0.481 RESID 67 (A): N 122.886 122.886 123.316 -0.430 RESID 67 (A): HA 4.388 4.388 4.961 -0.573 RESID 67 (A): C 177.340 177.340 177.149 0.191 RESID 67 (A): CA 52.729 52.729 51.500 1.229 RESID 67 (A): CB 18.573 18.573 19.857 -1.284 RESID 67 (A): H 7.888 7.888 7.206 0.682 RESID 68 (R): N 121.922 121.922 125.615 -3.693 RESID 68 (R): HA 4.633 4.633 4.367 0.266 RESID 68 (R): C 174.964 174.964 175.255 -0.291 RESID 68 (R): CA 55.338 55.338 54.557 0.781 RESID 68 (R): CB 30.958 30.958 30.368 0.590 RESID 68 (R): H 8.459 8.459 8.439 0.020 RESID 69 (V): N 123.012 123.012 125.918 -2.906 RESID 69 (V): HA 5.020 5.020 4.424 0.596 RESID 69 (V): C 175.498 175.498 175.453 0.045 RESID 69 (V): CA 61.025 61.025 61.629 -0.604 RESID 69 (V): CB 34.327 34.327 33.645 0.682 RESID 69 (V): H 8.498 8.498 8.463 0.035 RESID 70 (R): N 125.842 125.842 130.491 -4.649 RESID 70 (R): HA 4.766 4.766 4.713 0.053 RESID 70 (R): C 174.724 174.724 174.590 0.134 RESID 70 (R): CA 55.000 55.000 54.080 0.920 RESID 70 (R): CB 32.900 32.900 32.243 0.657 RESID 70 (R): H 9.037 9.037 8.477 0.560 RESID 71 (E): N 126.956 126.956 128.223 -1.267 RESID 71 (E): HA 5.378 5.378 4.971 0.407 RESID 71 (E): C 175.098 175.098 176.108 -1.010 RESID 71 (E): CA 54.704 54.704 55.655 -0.951 RESID 71 (E): CB 30.803 30.803 30.116 0.687 RESID 71 (E): H 9.178 9.178 8.785 0.393 RESID 72 (T): N 117.998 117.998 119.326 -1.328 RESID 72 (T): HA 4.670 4.670 4.689 -0.019 RESID 72 (T): C 172.561 172.561 173.426 -0.865 RESID 72 (T): CA 60.856 60.856 60.281 0.575 RESID 72 (T): CB 71.578 71.578 70.785 0.793 RESID 72 (T): H 9.028 9.028 8.322 0.706 RESID 73 (E): N 123.883 123.883 125.440 -1.557 RESID 73 (E): HA 4.550 4.550 4.354 0.196 RESID 73 (E): C 176.432 176.432 175.844 0.588 RESID 73 (E): CA 55.219 55.219 55.697 -0.478 RESID 73 (E): CB 30.529 30.529 30.577 -0.048 RESID 73 (E): H 8.549 8.549 8.682 -0.133 RESID 74 (T): N 117.513 117.513 114.280 3.233 RESID 74 (T): HA 4.309 4.309 4.462 -0.153 RESID 74 (T): C 174.911 174.911 172.702 2.209 RESID 74 (T): CA 61.789 61.789 61.472 0.317 RESID 74 (T): CB 69.590 69.590 70.819 -1.229 RESID 74 (T): H 8.427 8.427 8.166 0.261 RESID 75 (G): N 111.048 111.048 110.277 0.771 RESID 75 (G): C 174.270 174.270 174.151 0.119 RESID 75 (G): CA 45.142 45.142 44.466 0.676 RESID 75 (G): H 8.400 8.400 8.248 0.152 RESID 76 (S): N 115.611 115.611 119.814 -4.203 RESID 76 (S): HA 4.369 4.369 4.507 -0.138 RESID 76 (S): C 174.831 174.831 174.969 -0.138 RESID 76 (S): CA 58.402 58.402 57.360 1.042 RESID 76 (S): CB 63.701 63.701 62.524 1.177 RESID 76 (S): H 8.249 8.249 8.568 -0.319 RESID 77 (L): N 123.994 123.994 127.925 -3.931 RESID 77 (L): HA 4.281 4.281 4.530 -0.249 RESID 77 (L): C 177.314 177.314 176.471 0.843 RESID 77 (L): CA 55.022 55.022 54.259 0.763 RESID 77 (L): CB 41.943 41.943 40.034 1.909 RESID 77 (L): H 8.310 8.310 7.801 0.509 RESID 78 (E): N 120.798 120.798 119.469 1.329 RESID 78 (E): HA 4.150 4.150 4.265 -0.115 RESID 78 (E): C 176.192 176.192 175.398 0.794 RESID 78 (E): CA 56.511 56.511 55.166 1.345 RESID 78 (E): CB 29.801 29.801 30.625 -0.824 RESID 78 (E): H 8.202 8.202 7.636 0.566 RESID 79 (H): N 118.993 118.993 118.083 0.910 RESID 79 (H): HA 4.650 4.650 4.364 0.286 RESID 79 (H): C 174.163 174.163 174.299 -0.136 RESID 79 (H): CA 55.352 55.352 56.239 -0.887 RESID 79 (H): CB 28.694 28.694 28.690 0.004 RESID 79 (H): H 8.492 8.492 8.412 0.080 RESID 80 (H): N 119.027 119.027 121.920 -2.893 RESID 80 (H): HA 4.652 4.652 4.518 0.134 RESID 80 (H): C 174.136 174.136 173.281 0.855 RESID 80 (H): CA 55.057 55.057 55.237 -0.180 RESID 80 (H): CB 28.548 28.548 29.966 -1.418 RESID 80 (H): H 8.545 8.545 8.440 0.105 RESID 81 (H): N 119.621 119.621 123.957 -4.336 RESID 81 (H): HA 4.671 4.671 4.486 0.185 RESID 81 (H): C 174.163 174.163 174.171 -0.008 RESID 81 (H): CA 55.163 55.163 56.195 -1.032 RESID 81 (H): CB 28.669 28.669 30.517 -1.848 RESID 81 (H): H 8.665 8.665 8.407 0.258 RESID 82 (H): N 120.375 120.375 120.610 -0.235 RESID 82 (H): HA 4.687 4.687 4.860 -0.173 RESID 82 (H): C 173.896 173.896 173.845 0.051 RESID 82 (H): CA 55.182 55.182 54.922 0.260 RESID 82 (H): CB 28.792 28.792 32.004 -3.212 RESID 82 (H): H 8.703 8.703 7.918 0.785 RESID 83 (H): N 120.673 120.673 118.084 2.589 RESID 83 (H): HA 4.680 4.680 4.779 -0.099 RESID 83 (H): C 173.442 173.442 174.365 -0.923 RESID 83 (H): CA 55.314 55.314 55.510 -0.196 RESID 83 (H): CB 28.703 28.703 32.319 -3.616 RESID 83 (H): H 8.597 8.597 8.739 -0.142 N HA C CA CB H RESID 3 (Q): -3.605 0.247 -1.520 1.461 0.792 0.030 RESID 4 (W): -1.944 0.379 -0.337 1.278 0.904 0.041 RESID 5 (Q): 0.001 0.080 0.096 -0.540 0.303 0.194 RESID 6 (I): -6.072 0.345 -1.029 -1.038 2.924 0.394 RESID 7 (K): -2.594 0.449 -0.851 -0.414 2.034 0.131 RESID 8 (I): -3.598 0.376 -1.232 -0.512 3.176 0.515 RESID 9 (Y): -4.125 0.130 0.265 -0.938 0.475 -0.245 RESID 10 (S): -2.241 -0.247 -0.136 1.131 0.265 -0.484 RESID 11 (E): -4.048 0.428 -1.069 -1.532 0.403 -0.023 RESID 12 (N): -4.966 0.154 ----- 2.127 1.166 0.110 RESID 13 (E): ----- 0.302 ----- -0.357 -0.628 ----- RESID 14 (R): ----- -0.131 ----- 0.849 1.173 ----- RESID 15 (E): ----- -0.135 -0.552 -0.216 -0.017 -0.343 RESID 16 (F): 0.749 0.094 -0.749 -0.482 -0.489 0.095 RESID 17 (R): -2.442 -0.114 0.719 0.518 -0.431 0.331 RESID 18 (E): -0.349 -0.260 -0.082 0.307 -0.381 0.171 RESID 19 (L): 0.789 -0.067 -0.681 0.097 0.726 0.620 RESID 20 (I): 0.404 -0.148 -1.046 1.056 0.523 0.829 RESID 21 (E): -1.163 0.090 -0.309 -0.522 -1.060 -0.018 RESID 22 (R): -1.815 -0.056 0.584 -0.699 -0.667 0.020 RESID 23 (L): 1.360 -0.041 0.879 -0.500 -0.403 0.245 RESID 24 (E): 0.081 0.061 -1.288 -0.580 -0.441 0.596 RESID 25 (E): -3.230 0.136 -2.425 -2.359 -0.277 -0.318 RESID 26 (E): 0.698 -0.038 -1.038 0.310 -1.069 -0.586 RESID 27 (R): 5.332 0.416 ----- -2.773 3.989 0.523 RESID 28 (P): ----- 0.261 -0.463 -1.313 1.844 ----- RESID 29 (S): 5.275 -0.265 0.718 1.865 -0.127 0.650 RESID 30 (V): -4.818 0.200 -1.648 -2.344 1.195 -0.197 RESID 31 (Q): -3.369 0.292 -0.375 -0.641 1.030 -0.173 RESID 32 (Y): -0.404 0.090 -0.634 0.170 0.720 0.104 RESID 33 (T): -3.927 -0.110 0.236 -1.329 0.166 0.196 RESID 34 (E): -1.313 0.587 -0.780 -1.490 1.007 0.368 RESID 35 (T): -5.909 -0.002 0.114 -0.863 -0.571 0.194 RESID 36 (T): -0.128 0.239 0.310 0.387 -0.585 0.121 RESID 37 (R): -0.752 -0.072 0.341 -0.254 -0.371 -0.164 RESID 38 (N): 2.141 -0.002 -0.096 -0.755 -0.710 0.634 RESID 39 (G): -1.963 ----- 0.227 0.074 ----- 0.479 RESID 40 (R): -1.223 -0.015 -0.332 0.469 0.001 0.085 RESID 41 (R): 2.585 0.223 -0.474 0.238 0.475 0.614 RESID 42 (Q): -1.052 0.431 -0.314 0.066 1.933 0.302 RESID 43 (L): -2.941 0.182 -0.568 -0.278 2.523 0.395 RESID 44 (T): -6.206 0.802 0.294 -1.253 1.245 0.004 RESID 45 (I): -0.982 0.226 -0.755 -0.395 3.101 0.845 RESID 46 (R): -4.198 0.357 -0.144 -0.880 2.042 0.321 RESID 47 (S): -5.511 -0.210 -0.838 0.784 -0.635 -0.364 RESID 48 (N): 2.270 0.557 -0.405 -0.382 -1.182 -0.009 RESID 49 (D): 1.931 -0.079 -1.168 -0.260 -1.080 0.741 RESID 50 (K): 5.096 -0.760 -0.793 -0.981 -0.230 0.057 RESID 51 (N): -1.151 -0.100 0.075 -0.172 -0.445 -0.044 RESID 52 (E): -0.276 -0.049 -0.661 -0.223 -1.455 -0.189 RESID 53 (V): -1.262 -0.313 -0.811 0.795 -0.583 -0.058 RESID 54 (D): -0.324 0.057 0.273 -0.450 -0.599 -0.239 RESID 55 (R): 0.600 -0.054 0.654 1.011 0.081 0.236 RESID 56 (I): 1.391 -0.082 -0.104 -0.245 -0.371 0.764 RESID 57 (L): -1.130 -0.086 0.558 0.264 -0.771 0.483 RESID 58 (E): 0.530 0.056 -0.125 0.243 -0.740 -0.097 RESID 59 (E): -1.201 -0.002 0.275 0.083 -0.718 -0.123 RESID 60 (V): -0.117 -0.199 -0.072 0.329 -0.575 0.622 RESID 61 (R): -0.546 -0.130 -0.345 0.950 0.265 0.333 RESID 62 (R): -2.664 -0.133 -0.380 0.286 0.819 -0.036 RESID 63 (K): -0.966 0.077 -0.592 -0.940 -0.132 0.011 RESID 64 (V): 4.644 -0.325 ----- 2.046 -1.091 0.911 RESID 65 (P): ----- -0.036 0.077 0.005 -0.358 ----- RESID 66 (N): -2.495 0.037 1.314 -0.844 -1.410 0.481 RESID 67 (A): -0.430 -0.573 0.191 1.229 -1.284 0.682 RESID 68 (R): -3.693 0.266 -0.291 0.781 0.590 0.020 RESID 69 (V): -2.906 0.596 0.045 -0.604 0.682 0.035 RESID 70 (R): -4.649 0.053 0.134 0.920 0.657 0.560 RESID 71 (E): -1.267 0.407 -1.010 -0.951 0.687 0.393 RESID 72 (T): -1.328 -0.019 -0.865 0.575 0.793 0.706 RESID 73 (E): -1.557 0.196 0.588 -0.478 -0.048 -0.133 RESID 74 (T): 3.233 -0.153 2.209 0.317 -1.229 0.261 RESID 75 (G): 0.771 ----- 0.119 0.676 ----- 0.152 RESID 76 (S): -4.203 -0.138 -0.138 1.042 1.177 -0.319 RESID 77 (L): -3.931 -0.249 0.843 0.763 1.909 0.509 RESID 78 (E): 1.329 -0.115 0.794 1.345 -0.824 0.566 RESID 79 (H): 0.910 0.286 -0.136 -0.887 0.004 0.080 RESID 80 (H): -2.893 0.134 0.855 -0.180 -1.418 0.105 RESID 81 (H): -4.336 0.185 -0.008 -1.032 -1.848 0.258 RESID 82 (H): -0.235 -0.173 0.051 0.260 -3.212 0.785 RESID 83 (H): 2.589 -0.099 -0.923 -0.196 -3.616 -0.142 DATA CS_STAT_INFO N RMS: 2.876 ppm Count: 76 Average Difference: 1.128 +/- 2.663 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 79 Average Difference: -0.060 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 77 Average Difference: 0.266 +/- 0.828 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 82 Average Difference: 0.104 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 79 Average Difference: -0.123 +/- 1.310 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 77 Average Difference: -0.203 +/- 0.346 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): C 168.636 168.636 172.918 -4.282 RESID 2 (G): CA 42.933 42.933 44.317 -1.384 RESID 3 (Q): N 118.136 118.136 120.674 -2.538 RESID 3 (Q): HA 4.603 4.603 4.383 0.220 RESID 3 (Q): C 173.682 173.682 175.135 -1.453 RESID 3 (Q): CA 55.895 55.895 54.758 1.137 RESID 3 (Q): CB 31.096 31.096 30.772 0.324 RESID 3 (Q): H 7.989 7.989 7.825 0.164 RESID 4 (W): N 124.214 124.214 124.955 -0.741 RESID 4 (W): HA 5.145 5.145 4.961 0.184 RESID 4 (W): C 175.151 175.151 175.010 0.141 RESID 4 (W): CA 58.000 58.000 55.824 2.176 RESID 4 (W): CB 32.615 32.615 31.565 1.050 RESID 4 (W): H 8.964 8.964 8.795 0.169 RESID 5 (Q): N 120.419 120.419 124.473 -4.054 RESID 5 (Q): HA 5.576 5.576 5.498 0.078 RESID 5 (Q): C 174.670 174.670 174.652 0.018 RESID 5 (Q): CA 53.964 53.964 54.088 -0.124 RESID 5 (Q): CB 32.615 32.615 31.865 0.750 RESID 5 (Q): H 9.100 9.100 8.838 0.262 RESID 6 (I): N 123.595 123.595 129.959 -6.364 RESID 6 (I): HA 4.873 4.873 4.699 0.174 RESID 6 (I): C 174.190 174.190 175.041 -0.851 RESID 6 (I): CA 59.648 59.648 60.380 -0.733 RESID 6 (I): CB 41.291 41.291 38.820 2.471 RESID 6 (I): H 9.324 9.324 8.811 0.513 RESID 7 (K): N 126.672 126.672 128.838 -2.166 RESID 7 (K): HA 5.344 5.344 5.051 0.293 RESID 7 (K): C 175.017 175.017 175.742 -0.725 RESID 7 (K): CA 54.964 54.964 54.769 0.195 RESID 7 (K): CB 35.036 35.036 33.359 1.677 RESID 7 (K): H 8.856 8.856 8.742 0.114 RESID 8 (I): N 122.466 122.466 125.905 -3.439 RESID 8 (I): HA 4.910 4.910 4.433 0.477 RESID 8 (I): C 174.430 174.430 175.168 -0.738 RESID 8 (I): CA 59.979 59.979 60.509 -0.530 RESID 8 (I): CB 41.386 41.386 38.505 2.881 RESID 8 (I): H 8.934 8.934 8.158 0.776 RESID 9 (Y): N 125.263 125.263 128.894 -3.631 RESID 9 (Y): HA 5.275 5.275 5.116 0.159 RESID 9 (Y): C 175.390 175.390 175.186 0.204 RESID 9 (Y): CA 56.600 56.600 57.150 -0.550 RESID 9 (Y): CB 40.120 40.120 39.372 0.748 RESID 9 (Y): H 9.000 9.000 8.908 0.092 RESID 10 (S): N 115.822 115.822 117.664 -1.842 RESID 10 (S): HA 4.636 4.636 4.892 -0.256 RESID 10 (S): C 174.083 174.083 173.768 0.315 RESID 10 (S): CA 57.986 57.986 56.831 1.155 RESID 10 (S): CB 64.962 64.962 65.521 -0.559 RESID 10 (S): H 8.206 8.206 8.117 0.089 RESID 11 (E): N 123.684 123.684 126.029 -2.345 RESID 11 (E): HA 4.461 4.461 4.192 0.269 RESID 11 (E): C 175.284 175.284 177.013 -1.729 RESID 11 (E): CA 56.717 56.717 57.748 -1.031 RESID 11 (E): CB 29.811 29.811 29.927 -0.116 RESID 11 (E): H 8.812 8.812 8.793 0.019 RESID 12 (N): N 115.576 115.576 120.134 -4.558 RESID 12 (N): HA 4.791 4.791 4.642 0.149 RESID 12 (N): CA 55.000 55.000 53.023 1.977 RESID 12 (N): CB 39.441 39.441 39.024 0.417 RESID 12 (N): H 8.075 8.075 8.158 -0.083 RESID 13 (E): HA 4.253 4.253 4.007 0.246 RESID 13 (E): CA 59.000 59.000 60.096 -1.096 RESID 13 (E): CB 29.000 29.000 29.897 -0.897 RESID 14 (R): HA 4.028 4.028 3.996 0.032 RESID 14 (R): CA 59.237 59.237 59.228 0.009 RESID 14 (R): CB 31.000 31.000 29.118 1.882 RESID 15 (E): HA 4.048 4.048 4.011 0.037 RESID 15 (E): C 178.355 178.355 178.823 -0.468 RESID 15 (E): CA 59.348 59.348 59.547 -0.200 RESID 15 (E): CB 29.169 29.169 29.220 -0.050 RESID 15 (E): H 7.705 7.705 8.292 -0.587 RESID 16 (F): N 119.437 119.437 119.551 -0.114 RESID 16 (F): HA 4.254 4.254 4.157 0.097 RESID 16 (F): C 176.726 176.726 177.976 -1.250 RESID 16 (F): CA 60.663 60.663 61.228 -0.565 RESID 16 (F): CB 38.889 38.889 39.263 -0.374 RESID 16 (F): H 8.053 8.053 8.335 -0.282 RESID 17 (R): N 117.585 117.585 118.592 -1.007 RESID 17 (R): HA 3.853 3.853 3.798 0.055 RESID 17 (R): C 179.156 179.156 178.399 0.757 RESID 17 (R): CA 59.149 59.149 58.980 0.169 RESID 17 (R): CB 29.334 29.334 29.913 -0.579 RESID 17 (R): H 8.247 8.247 8.301 -0.054 RESID 18 (E): N 118.621 118.621 120.494 -1.873 RESID 18 (E): HA 4.018 4.018 3.987 0.031 RESID 18 (E): C 178.809 178.809 178.839 -0.030 RESID 18 (E): CA 59.149 59.149 59.361 -0.212 RESID 18 (E): CB 28.737 28.737 29.037 -0.300 RESID 18 (E): H 8.031 8.031 8.022 0.009 RESID 19 (L): N 121.020 121.020 119.214 1.806 RESID 19 (L): HA 3.883 3.883 3.977 -0.094 RESID 19 (L): C 177.874 177.874 179.039 -1.165 RESID 19 (L): CA 57.939 57.939 57.054 0.885 RESID 19 (L): CB 41.139 41.139 40.540 0.599 RESID 19 (L): H 7.986 7.986 7.386 0.600 RESID 20 (I): N 118.908 118.908 119.388 -0.480 RESID 20 (I): HA 3.083 3.083 3.090 -0.007 RESID 20 (I): C 177.447 177.447 177.876 -0.429 RESID 20 (I): CA 64.891 64.891 65.439 -0.548 RESID 20 (I): CB 36.866 36.866 37.283 -0.417 RESID 20 (I): H 8.007 8.007 6.988 1.019 RESID 21 (E): N 117.787 117.787 118.407 -0.620 RESID 21 (E): HA 3.933 3.933 4.316 -0.383 RESID 21 (E): C 178.969 178.969 179.358 -0.389 RESID 21 (E): CA 59.098 59.098 58.461 0.637 RESID 21 (E): CB 28.250 28.250 29.233 -0.983 RESID 21 (E): H 7.747 7.747 8.106 -0.359 RESID 22 (R): N 117.258 117.258 119.603 -2.345 RESID 22 (R): HA 4.125 4.125 4.078 0.047 RESID 22 (R): C 179.556 179.556 178.448 1.108 RESID 22 (R): CA 57.709 57.709 57.633 0.076 RESID 22 (R): CB 29.283 29.283 29.664 -0.381 RESID 22 (R): H 7.579 7.579 7.832 -0.253 RESID 23 (L): N 120.111 120.111 119.581 0.530 RESID 23 (L): HA 3.917 3.917 3.866 0.051 RESID 23 (L): C 180.090 180.090 179.132 0.958 RESID 23 (L): CA 57.477 57.477 58.022 -0.545 RESID 23 (L): CB 40.795 40.795 41.158 -0.363 RESID 23 (L): H 8.403 8.403 7.797 0.606 RESID 24 (E): N 117.996 117.996 117.620 0.376 RESID 24 (E): HA 4.165 4.165 4.046 0.119 RESID 24 (E): C 177.874 177.874 178.989 -1.115 RESID 24 (E): CA 58.389 58.389 59.344 -0.955 RESID 24 (E): CB 28.608 28.608 29.430 -0.822 RESID 24 (E): H 8.400 8.400 7.735 0.665 RESID 25 (E): N 115.852 115.852 117.064 -1.212 RESID 25 (E): HA 4.301 4.301 4.242 0.059 RESID 25 (E): C 176.930 176.930 178.340 -1.410 RESID 25 (E): CA 56.288 56.288 57.434 -1.145 RESID 25 (E): CB 29.205 29.205 29.295 -0.090 RESID 25 (E): H 7.410 7.410 7.767 -0.357 RESID 26 (E): N 118.759 118.759 117.668 1.091 RESID 26 (E): HA 4.235 4.235 4.195 0.040 RESID 26 (E): C 175.792 175.792 176.861 -1.069 RESID 26 (E): CA 56.381 56.381 56.898 -0.516 RESID 26 (E): CB 29.025 29.025 30.115 -1.090 RESID 26 (E): H 7.356 7.356 7.939 -0.583 RESID 27 (R): N 121.906 121.906 115.224 6.682 RESID 27 (R): HA 4.525 4.525 4.078 0.447 RESID 27 (R): CA 53.261 53.261 56.341 -3.080 RESID 27 (R): CB 31.488 31.488 27.550 3.938 RESID 27 (R): H 8.009 8.009 7.692 0.317 RESID 28 (P): HA 4.688 4.688 4.450 0.238 RESID 28 (P): C 176.219 176.219 176.653 -0.434 RESID 28 (P): CA 62.818 62.818 64.013 -1.195 RESID 28 (P): CB 34.074 34.074 32.288 1.786 RESID 29 (S): N 117.944 117.944 113.432 4.512 RESID 29 (S): HA 4.339 4.339 4.639 -0.300 RESID 29 (S): C 174.530 174.530 173.816 0.714 RESID 29 (S): CA 60.322 60.322 57.864 2.458 RESID 29 (S): CB 63.372 63.372 63.460 -0.088 RESID 29 (S): H 8.640 8.640 8.321 0.319 RESID 30 (V): N 121.195 121.195 123.846 -2.651 RESID 30 (V): HA 4.444 4.444 3.962 0.482 RESID 30 (V): C 174.884 174.884 175.698 -0.814 RESID 30 (V): CA 60.616 60.616 63.102 -2.486 RESID 30 (V): CB 33.629 33.629 32.550 1.079 RESID 30 (V): H 8.336 8.336 8.109 0.227 RESID 31 (Q): N 124.366 124.366 128.782 -4.416 RESID 31 (Q): HA 4.550 4.550 4.312 0.238 RESID 31 (Q): C 174.483 174.483 174.814 -0.331 RESID 31 (Q): CA 55.362 55.362 55.871 -0.509 RESID 31 (Q): CB 29.747 29.747 28.980 0.767 RESID 31 (Q): H 8.661 8.661 8.641 0.020 RESID 32 (Y): N 119.240 119.240 118.470 0.770 RESID 32 (Y): HA 5.773 5.773 5.721 0.052 RESID 32 (Y): C 173.869 173.869 174.669 -0.800 RESID 32 (Y): CA 55.533 55.533 55.600 -0.067 RESID 32 (Y): CB 42.044 42.044 41.402 0.642 RESID 32 (Y): H 8.098 8.098 8.126 -0.028 RESID 33 (T): N 113.095 113.095 116.956 -3.861 RESID 33 (T): HA 4.556 4.556 4.543 0.013 RESID 33 (T): C 173.095 173.095 172.416 0.679 RESID 33 (T): CA 60.711 60.711 61.772 -1.061 RESID 33 (T): CB 71.828 71.828 70.649 1.179 RESID 33 (T): H 8.741 8.741 8.730 0.011 RESID 34 (E): N 126.281 126.281 128.471 -2.190 RESID 34 (E): HA 5.520 5.520 4.861 0.659 RESID 34 (E): C 175.017 175.017 176.165 -1.148 RESID 34 (E): CA 54.673 54.673 55.874 -1.201 RESID 34 (E): CB 31.618 31.618 31.081 0.537 RESID 34 (E): H 9.205 9.205 8.766 0.439 RESID 35 (T): N 117.827 117.827 124.256 -6.429 RESID 35 (T): HA 4.713 4.713 4.712 0.001 RESID 35 (T): C 172.908 172.908 173.686 -0.778 RESID 35 (T): CA 60.514 60.514 61.829 -1.315 RESID 35 (T): CB 71.081 71.081 71.134 -0.053 RESID 35 (T): H 8.866 8.866 8.734 0.132 RESID 36 (T): N 117.798 117.798 124.029 -6.231 RESID 36 (T): HA 4.980 4.980 4.592 0.388 RESID 36 (T): C 173.869 173.869 174.045 -0.176 RESID 36 (T): CA 61.482 61.482 63.126 -1.644 RESID 36 (T): CB 69.884 69.884 68.922 0.962 RESID 36 (T): H 8.454 8.454 8.633 -0.179 RESID 37 (R): N 125.152 125.152 127.486 -2.334 RESID 37 (R): HA 4.529 4.529 4.525 0.004 RESID 37 (R): C 176.085 176.085 175.406 0.679 RESID 37 (R): CA 55.281 55.281 55.360 -0.079 RESID 37 (R): CB 31.988 31.988 32.271 -0.283 RESID 37 (R): H 8.450 8.450 8.633 -0.183 RESID 38 (N): N 124.576 124.576 122.628 1.948 RESID 38 (N): HA 4.408 4.408 4.469 -0.061 RESID 38 (N): C 175.017 175.017 175.059 -0.042 RESID 38 (N): CA 54.156 54.156 53.771 0.385 RESID 38 (N): CB 37.252 37.252 37.506 -0.254 RESID 38 (N): H 9.581 9.581 9.253 0.328 RESID 39 (G): N 103.892 103.892 103.746 0.146 RESID 39 (G): C 173.522 173.522 174.120 -0.598 RESID 39 (G): CA 45.159 45.159 44.971 0.188 RESID 39 (G): H 8.607 8.607 8.269 0.338 RESID 40 (R): N 120.550 120.550 123.023 -2.473 RESID 40 (R): HA 4.625 4.625 4.147 0.478 RESID 40 (R): C 175.071 175.071 175.268 -0.197 RESID 40 (R): CA 55.235 55.235 56.233 -0.998 RESID 40 (R): CB 31.466 31.466 31.030 0.436 RESID 40 (R): H 7.794 7.794 7.712 0.082 RESID 41 (R): N 124.986 124.986 120.868 4.118 RESID 41 (R): HA 4.650 4.650 4.348 0.302 RESID 41 (R): C 175.071 175.071 174.768 0.303 RESID 41 (R): CA 55.761 55.761 55.363 0.398 RESID 41 (R): CB 30.487 30.487 30.558 -0.071 RESID 41 (R): H 8.670 8.670 7.927 0.743 RESID 42 (Q): N 121.577 121.577 121.851 -0.274 RESID 42 (Q): HA 5.292 5.292 5.444 -0.152 RESID 42 (Q): C 174.163 174.163 174.536 -0.373 RESID 42 (Q): CA 53.814 53.814 53.437 0.377 RESID 42 (Q): CB 32.463 32.463 32.006 0.457 RESID 42 (Q): H 8.798 8.798 8.644 0.154 RESID 43 (L): N 125.904 125.904 128.557 -2.653 RESID 43 (L): HA 5.338 5.338 5.063 0.275 RESID 43 (L): C 175.525 175.525 175.739 -0.214 RESID 43 (L): CA 53.275 53.275 53.697 -0.422 RESID 43 (L): CB 46.125 46.125 43.715 2.410 RESID 43 (L): H 9.067 9.067 8.639 0.428 RESID 44 (T): N 119.669 119.669 125.524 -5.855 RESID 44 (T): HA 5.247 5.247 4.464 0.783 RESID 44 (T): C 173.843 173.843 174.006 -0.163 RESID 44 (T): CA 61.850 61.850 63.475 -1.625 RESID 44 (T): CB 69.934 69.934 68.377 1.557 RESID 44 (T): H 8.863 8.863 8.968 -0.105 RESID 45 (I): N 128.542 128.542 128.880 -0.338 RESID 45 (I): HA 4.773 4.773 4.674 0.099 RESID 45 (I): C 174.323 174.323 175.253 -0.930 RESID 45 (I): CA 60.209 60.209 60.455 -0.246 RESID 45 (I): CB 41.435 41.435 39.577 1.858 RESID 45 (I): H 9.473 9.473 8.694 0.778 RESID 46 (R): N 125.510 125.510 127.812 -2.302 RESID 46 (R): HA 5.504 5.504 4.948 0.556 RESID 46 (R): C 175.231 175.231 174.823 0.408 RESID 46 (R): CA 54.470 54.470 55.023 -0.553 RESID 46 (R): CB 33.049 33.049 32.306 0.743 RESID 46 (R): H 8.834 8.834 8.513 0.321 RESID 47 (S): N 113.644 113.644 117.699 -4.055 RESID 47 (S): HA 4.785 4.785 5.000 -0.215 RESID 47 (S): C 173.442 173.442 174.637 -1.195 RESID 47 (S): CA 57.876 57.876 56.073 1.803 RESID 47 (S): CB 65.013 65.013 65.530 -0.517 RESID 47 (S): H 8.538 8.538 8.843 -0.305 RESID 48 (N): N 124.083 124.083 125.559 -1.476 RESID 48 (N): HA 5.499 5.499 5.075 0.424 RESID 48 (N): C 174.430 174.430 175.068 -0.638 RESID 48 (N): CA 53.083 53.083 52.592 0.491 RESID 48 (N): CB 39.001 39.001 39.843 -0.842 RESID 48 (N): H 8.956 8.956 8.831 0.125 RESID 49 (D): N 121.236 121.236 121.184 0.052 RESID 49 (D): HA 4.960 4.960 4.937 0.023 RESID 49 (D): C 174.777 174.777 175.541 -0.764 RESID 49 (D): CA 52.535 52.535 53.135 -0.600 RESID 49 (D): CB 42.745 42.745 44.150 -1.405 RESID 49 (D): H 8.547 8.547 8.091 0.456 RESID 50 (K): N 128.272 128.272 124.940 3.332 RESID 50 (K): HA 2.878 2.878 3.226 -0.348 RESID 50 (K): C 177.047 177.047 177.495 -0.448 RESID 50 (K): CA 58.544 58.544 58.182 0.362 RESID 50 (K): CB 31.967 31.967 32.239 -0.272 RESID 50 (K): H 8.684 8.684 8.788 -0.104 RESID 51 (N): N 114.771 114.771 116.902 -2.131 RESID 51 (N): HA 4.287 4.287 4.415 -0.128 RESID 51 (N): C 177.928 177.928 177.234 0.694 RESID 51 (N): CA 56.083 56.083 56.029 0.054 RESID 51 (N): CB 37.575 37.575 38.458 -0.883 RESID 51 (N): H 8.042 8.042 8.092 -0.050 RESID 52 (E): N 121.020 121.020 122.298 -1.278 RESID 52 (E): HA 4.006 4.006 3.948 0.058 RESID 52 (E): C 177.581 177.581 178.078 -0.497 RESID 52 (E): CA 58.916 58.916 59.511 -0.595 RESID 52 (E): CB 28.434 28.434 29.666 -1.232 RESID 52 (E): H 7.609 7.609 7.675 -0.066 RESID 53 (V): N 119.048 119.048 119.417 -0.369 RESID 53 (V): HA 3.328 3.328 3.575 -0.247 RESID 53 (V): C 176.860 176.860 177.343 -0.483 RESID 53 (V): CA 66.555 66.555 66.047 0.508 RESID 53 (V): CB 30.760 30.760 31.753 -0.993 RESID 53 (V): H 7.679 7.679 7.595 0.084 RESID 54 (D): N 118.766 118.766 119.545 -0.779 RESID 54 (D): HA 4.250 4.250 4.243 0.007 RESID 54 (D): C 178.969 178.969 178.667 0.302 RESID 54 (D): CA 57.245 57.245 57.598 -0.353 RESID 54 (D): CB 39.258 39.258 39.964 -0.706 RESID 54 (D): H 8.153 8.153 7.915 0.238 RESID 55 (R): N 120.845 120.845 120.198 0.647 RESID 55 (R): HA 4.060 4.060 4.474 -0.414 RESID 55 (R): C 179.263 179.263 178.781 0.482 RESID 55 (R): CA 59.357 59.357 57.534 1.823 RESID 55 (R): CB 29.778 29.778 29.727 0.051 RESID 55 (R): H 7.675 7.675 7.471 0.204 RESID 56 (I): N 121.195 121.195 120.462 0.733 RESID 56 (I): HA 3.621 3.621 3.742 -0.121 RESID 56 (I): C 177.794 177.794 177.550 0.244 RESID 56 (I): CA 64.787 64.787 65.099 -0.312 RESID 56 (I): CB 37.398 37.398 37.933 -0.535 RESID 56 (I): H 8.302 8.302 7.845 0.457 RESID 57 (L): N 119.554 119.554 120.416 -0.862 RESID 57 (L): HA 3.823 3.823 3.986 -0.163 RESID 57 (L): C 178.969 178.969 178.257 0.712 RESID 57 (L): CA 58.403 58.403 57.964 0.439 RESID 57 (L): CB 41.141 41.141 42.023 -0.882 RESID 57 (L): H 8.555 8.555 8.229 0.326 RESID 58 (E): N 117.828 117.828 117.408 0.420 RESID 58 (E): HA 4.035 4.035 4.016 0.019 RESID 58 (E): C 178.515 178.515 178.405 0.110 RESID 58 (E): CA 59.113 59.113 58.774 0.339 RESID 58 (E): CB 28.489 28.489 29.297 -0.808 RESID 58 (E): H 7.693 7.693 7.891 -0.198 RESID 59 (E): N 119.258 119.258 121.273 -2.015 RESID 59 (E): HA 4.038 4.038 3.987 0.051 RESID 59 (E): C 179.076 179.076 178.608 0.468 RESID 59 (E): CA 58.896 58.896 59.028 -0.132 RESID 59 (E): CB 28.622 28.622 29.228 -0.606 RESID 59 (E): H 7.818 7.818 7.752 0.066 RESID 60 (V): N 119.251 119.251 117.905 1.346 RESID 60 (V): HA 3.454 3.454 3.650 -0.196 RESID 60 (V): C 177.153 177.153 177.325 -0.172 RESID 60 (V): CA 66.286 66.286 65.554 0.732 RESID 60 (V): CB 31.310 31.310 31.745 -0.435 RESID 60 (V): H 8.648 8.648 7.838 0.810 RESID 61 (R): N 117.466 117.466 118.983 -1.517 RESID 61 (R): HA 4.043 4.043 4.204 -0.161 RESID 61 (R): C 177.821 177.821 178.093 -0.272 RESID 61 (R): CA 58.917 58.917 57.988 0.929 RESID 61 (R): CB 29.625 29.625 29.730 -0.105 RESID 61 (R): H 7.976 7.976 7.412 0.564 RESID 62 (R): N 115.261 115.261 118.201 -2.940 RESID 62 (R): HA 4.139 4.139 4.343 -0.204 RESID 62 (R): C 177.848 177.848 177.755 0.093 RESID 62 (R): CA 57.864 57.864 57.132 0.732 RESID 62 (R): CB 30.623 30.623 30.319 0.304 RESID 62 (R): H 7.551 7.551 7.675 -0.124 RESID 63 (K): N 116.374 116.374 117.797 -1.423 RESID 63 (K): HA 4.371 4.371 4.428 -0.057 RESID 63 (K): C 176.860 176.860 177.078 -0.218 RESID 63 (K): CA 56.561 56.561 56.841 -0.280 RESID 63 (K): CB 33.477 33.477 34.084 -0.607 RESID 63 (K): H 8.019 8.019 8.031 -0.012 RESID 64 (V): N 118.101 118.101 118.980 -0.879 RESID 64 (V): HA 4.564 4.564 4.550 0.014 RESID 64 (V): CA 60.821 60.821 59.403 1.418 RESID 64 (V): CB 31.433 31.433 32.753 -1.320 RESID 64 (V): H 8.476 8.476 7.623 0.853 RESID 65 (P): HA 4.462 4.462 4.442 0.020 RESID 65 (P): C 177.554 177.554 177.240 0.314 RESID 65 (P): CA 64.415 64.415 64.410 0.005 RESID 65 (P): CB 31.967 31.967 31.926 0.041 RESID 66 (N): N 114.861 114.861 117.183 -2.322 RESID 66 (N): HA 4.763 4.763 4.634 0.129 RESID 66 (N): C 175.525 175.525 175.058 0.467 RESID 66 (N): CA 53.153 53.153 53.927 -0.774 RESID 66 (N): CB 38.075 38.075 38.895 -0.820 RESID 66 (N): H 8.587 8.587 8.292 0.295 RESID 67 (A): N 122.886 122.886 123.571 -0.685 RESID 67 (A): HA 4.388 4.388 4.495 -0.107 RESID 67 (A): C 177.340 177.340 177.113 0.227 RESID 67 (A): CA 52.729 52.729 52.144 0.585 RESID 67 (A): CB 18.573 18.573 20.229 -1.656 RESID 67 (A): H 7.888 7.888 7.442 0.446 RESID 68 (R): N 121.922 121.922 122.412 -0.490 RESID 68 (R): HA 4.633 4.633 4.640 -0.007 RESID 68 (R): C 174.964 174.964 174.924 0.040 RESID 68 (R): CA 55.338 55.338 54.388 0.950 RESID 68 (R): CB 30.958 30.958 30.925 0.033 RESID 68 (R): H 8.459 8.459 8.542 -0.083 RESID 69 (V): N 123.012 123.012 126.238 -3.226 RESID 69 (V): HA 5.020 5.020 4.401 0.619 RESID 69 (V): C 175.498 175.498 175.201 0.297 RESID 69 (V): CA 61.025 61.025 61.490 -0.465 RESID 69 (V): CB 34.327 34.327 33.556 0.771 RESID 69 (V): H 8.498 8.498 8.658 -0.160 RESID 70 (R): N 125.842 125.842 130.798 -4.956 RESID 70 (R): HA 4.766 4.766 4.719 0.047 RESID 70 (R): C 174.724 174.724 174.757 -0.033 RESID 70 (R): CA 55.000 55.000 54.134 0.866 RESID 70 (R): CB 32.900 32.900 31.318 1.582 RESID 70 (R): H 9.037 9.037 8.498 0.539 RESID 71 (E): N 126.956 126.956 127.698 -0.742 RESID 71 (E): HA 5.378 5.378 4.916 0.462 RESID 71 (E): C 175.098 175.098 176.084 -0.986 RESID 71 (E): CA 54.704 54.704 55.456 -0.752 RESID 71 (E): CB 30.803 30.803 31.152 -0.350 RESID 71 (E): H 9.178 9.178 8.823 0.355 RESID 72 (T): N 117.998 117.998 118.133 -0.135 RESID 72 (T): HA 4.670 4.670 4.668 0.002 RESID 72 (T): C 172.561 172.561 174.023 -1.462 RESID 72 (T): CA 60.856 60.856 61.329 -0.473 RESID 72 (T): CB 71.578 71.578 71.518 0.060 RESID 72 (T): H 9.028 9.028 8.706 0.322 RESID 73 (E): N 123.883 123.883 128.781 -4.898 RESID 73 (E): HA 4.550 4.550 4.449 0.101 RESID 73 (E): C 176.432 176.432 176.157 0.275 RESID 73 (E): CA 55.219 55.219 56.999 -1.780 RESID 73 (E): CB 30.529 30.529 29.497 1.032 RESID 73 (E): H 8.549 8.549 8.869 -0.320 RESID 74 (T): N 117.513 117.513 120.701 -3.188 RESID 74 (T): HA 4.309 4.309 4.492 -0.183 RESID 74 (T): C 174.911 174.911 174.652 0.259 RESID 74 (T): CA 61.789 61.789 62.027 -0.238 RESID 74 (T): CB 69.590 69.590 70.046 -0.457 RESID 74 (T): H 8.427 8.427 8.455 -0.028 RESID 75 (G): N 111.048 111.048 114.230 -3.182 RESID 75 (G): C 174.270 174.270 175.183 -0.913 RESID 75 (G): CA 45.142 45.142 45.698 -0.556 RESID 75 (G): H 8.400 8.400 8.761 -0.361 RESID 76 (S): N 115.611 115.611 115.149 0.462 RESID 76 (S): HA 4.369 4.369 4.391 -0.022 RESID 76 (S): C 174.831 174.831 174.693 0.138 RESID 76 (S): CA 58.402 58.402 57.475 0.927 RESID 76 (S): CB 63.701 63.701 63.325 0.376 RESID 76 (S): H 8.249 8.249 8.271 -0.022 RESID 77 (L): N 123.994 123.994 124.065 -0.071 RESID 77 (L): HA 4.281 4.281 4.314 -0.033 RESID 77 (L): C 177.314 177.314 176.485 0.829 RESID 77 (L): CA 55.022 55.022 54.326 0.696 RESID 77 (L): CB 41.943 41.943 39.862 2.081 RESID 77 (L): H 8.310 8.310 7.940 0.370 RESID 78 (E): N 120.798 120.798 122.272 -1.474 RESID 78 (E): HA 4.150 4.150 4.391 -0.241 RESID 78 (E): C 176.192 176.192 175.994 0.198 RESID 78 (E): CA 56.511 56.511 55.420 1.091 RESID 78 (E): CB 29.801 29.801 30.937 -1.136 RESID 78 (E): H 8.202 8.202 7.561 0.641 RESID 79 (H): N 118.993 118.993 117.024 1.969 RESID 79 (H): HA 4.650 4.650 4.729 -0.079 RESID 79 (H): C 174.163 174.163 174.350 -0.187 RESID 79 (H): CA 55.352 55.352 56.017 -0.666 RESID 79 (H): CB 28.694 28.694 29.820 -1.126 RESID 79 (H): H 8.492 8.492 8.569 -0.077 RESID 80 (H): N 119.027 119.027 113.854 5.173 RESID 80 (H): HA 4.652 4.652 4.085 0.567 RESID 80 (H): C 174.136 174.136 173.898 0.238 RESID 80 (H): CA 55.057 55.057 57.244 -2.187 RESID 80 (H): CB 28.548 28.548 28.042 0.506 RESID 80 (H): H 8.545 8.545 8.247 0.298 RESID 81 (H): N 119.621 119.621 118.359 1.262 RESID 81 (H): HA 4.671 4.671 4.950 -0.279 RESID 81 (H): C 174.163 174.163 174.919 -0.756 RESID 81 (H): CA 55.163 55.163 54.849 0.314 RESID 81 (H): CB 28.669 28.669 29.320 -0.651 RESID 81 (H): H 8.665 8.665 8.145 0.520 RESID 82 (H): N 120.375 120.375 122.795 -2.420 RESID 82 (H): HA 4.687 4.687 4.886 -0.199 RESID 82 (H): C 173.896 173.896 175.233 -1.337 RESID 82 (H): CA 55.182 55.182 55.449 -0.267 RESID 82 (H): CB 28.792 28.792 30.654 -1.863 RESID 82 (H): H 8.703 8.703 8.743 -0.040 RESID 83 (H): N 120.673 120.673 120.400 0.273 RESID 83 (H): HA 4.680 4.680 4.891 -0.211 RESID 83 (H): C 173.442 173.442 174.803 -1.361 RESID 83 (H): CA 55.314 55.314 55.338 -0.024 RESID 83 (H): CB 28.703 28.703 30.491 -1.788 RESID 83 (H): H 8.597 8.597 8.479 0.118 N HA C CA CB H RESID 3 (Q): -2.538 0.220 -1.453 1.137 0.324 0.164 RESID 4 (W): -0.741 0.184 0.141 2.176 1.050 0.169 RESID 5 (Q): -4.054 0.078 0.018 -0.124 0.750 0.262 RESID 6 (I): -6.364 0.174 -0.851 -0.733 2.471 0.513 RESID 7 (K): -2.166 0.293 -0.725 0.195 1.677 0.114 RESID 8 (I): -3.439 0.477 -0.738 -0.530 2.881 0.776 RESID 9 (Y): -3.631 0.159 0.204 -0.550 0.748 0.092 RESID 10 (S): -1.842 -0.256 0.315 1.155 -0.559 0.089 RESID 11 (E): -2.345 0.269 -1.729 -1.031 -0.116 0.019 RESID 12 (N): -4.558 0.149 ----- 1.977 0.417 -0.083 RESID 13 (E): ----- 0.246 ----- -1.096 -0.897 ----- RESID 14 (R): ----- 0.032 ----- 0.009 1.882 ----- RESID 15 (E): ----- 0.037 -0.468 -0.200 -0.050 -0.587 RESID 16 (F): -0.114 0.097 -1.250 -0.565 -0.374 -0.282 RESID 17 (R): -1.007 0.055 0.757 0.169 -0.579 -0.054 RESID 18 (E): -1.873 0.031 -0.030 -0.212 -0.300 0.009 RESID 19 (L): 1.806 -0.094 -1.165 0.885 0.599 0.600 RESID 20 (I): -0.480 -0.007 -0.429 -0.548 -0.417 1.019 RESID 21 (E): -0.620 -0.383 -0.389 0.637 -0.983 -0.359 RESID 22 (R): -2.345 0.047 1.108 0.076 -0.381 -0.253 RESID 23 (L): 0.530 0.051 0.958 -0.545 -0.363 0.606 RESID 24 (E): 0.376 0.119 -1.115 -0.955 -0.822 0.665 RESID 25 (E): -1.212 0.059 -1.410 -1.145 -0.090 -0.357 RESID 26 (E): 1.091 0.040 -1.069 -0.516 -1.090 -0.583 RESID 27 (R): 6.682 0.447 ----- -3.080 3.938 0.317 RESID 28 (P): ----- 0.238 -0.434 -1.195 1.786 ----- RESID 29 (S): 4.512 -0.300 0.714 2.458 -0.088 0.319 RESID 30 (V): -2.651 0.482 -0.814 -2.486 1.079 0.227 RESID 31 (Q): -4.416 0.238 -0.331 -0.509 0.767 0.020 RESID 32 (Y): 0.770 0.052 -0.800 -0.067 0.642 -0.028 RESID 33 (T): -3.861 0.013 0.679 -1.061 1.179 0.011 RESID 34 (E): -2.190 0.659 -1.148 -1.201 0.537 0.439 RESID 35 (T): -6.429 0.001 -0.778 -1.315 -0.053 0.132 RESID 36 (T): -6.231 0.388 -0.176 -1.644 0.962 -0.179 RESID 37 (R): -2.334 0.004 0.679 -0.079 -0.283 -0.183 RESID 38 (N): 1.948 -0.061 -0.042 0.385 -0.254 0.328 RESID 39 (G): 0.146 ----- -0.598 0.188 ----- 0.338 RESID 40 (R): -2.473 0.478 -0.197 -0.998 0.436 0.082 RESID 41 (R): 4.118 0.302 0.303 0.398 -0.071 0.743 RESID 42 (Q): -0.274 -0.152 -0.373 0.377 0.457 0.154 RESID 43 (L): -2.653 0.275 -0.214 -0.422 2.410 0.428 RESID 44 (T): -5.855 0.783 -0.163 -1.625 1.557 -0.105 RESID 45 (I): -0.338 0.099 -0.930 -0.246 1.858 0.778 RESID 46 (R): -2.302 0.556 0.408 -0.553 0.743 0.321 RESID 47 (S): -4.055 -0.215 -1.195 1.803 -0.517 -0.305 RESID 48 (N): -1.476 0.424 -0.638 0.491 -0.842 0.125 RESID 49 (D): 0.052 0.023 -0.764 -0.600 -1.405 0.456 RESID 50 (K): 3.332 -0.348 -0.448 0.362 -0.272 -0.104 RESID 51 (N): -2.131 -0.128 0.694 0.054 -0.883 -0.050 RESID 52 (E): -1.278 0.058 -0.497 -0.595 -1.232 -0.066 RESID 53 (V): -0.369 -0.247 -0.483 0.508 -0.993 0.084 RESID 54 (D): -0.779 0.007 0.302 -0.353 -0.706 0.238 RESID 55 (R): 0.647 -0.414 0.482 1.823 0.051 0.204 RESID 56 (I): 0.733 -0.121 0.244 -0.312 -0.535 0.457 RESID 57 (L): -0.862 -0.163 0.712 0.439 -0.882 0.326 RESID 58 (E): 0.420 0.019 0.110 0.339 -0.808 -0.198 RESID 59 (E): -2.015 0.051 0.468 -0.132 -0.606 0.066 RESID 60 (V): 1.346 -0.196 -0.172 0.732 -0.435 0.810 RESID 61 (R): -1.517 -0.161 -0.272 0.929 -0.105 0.564 RESID 62 (R): -2.940 -0.204 0.093 0.732 0.304 -0.124 RESID 63 (K): -1.423 -0.057 -0.218 -0.280 -0.607 -0.012 RESID 64 (V): -0.879 0.014 ----- 1.418 -1.320 0.853 RESID 65 (P): ----- 0.020 0.314 0.005 0.041 ----- RESID 66 (N): -2.322 0.129 0.467 -0.774 -0.820 0.295 RESID 67 (A): -0.685 -0.107 0.227 0.585 -1.656 0.446 RESID 68 (R): -0.490 -0.007 0.040 0.950 0.033 -0.083 RESID 69 (V): -3.226 0.619 0.297 -0.465 0.771 -0.160 RESID 70 (R): -4.956 0.047 -0.033 0.866 1.582 0.539 RESID 71 (E): -0.742 0.462 -0.986 -0.752 -0.350 0.355 RESID 72 (T): -0.135 0.002 -1.462 -0.473 0.060 0.322 RESID 73 (E): -4.898 0.101 0.275 -1.780 1.032 -0.320 RESID 74 (T): -3.188 -0.183 0.259 -0.238 -0.457 -0.028 RESID 75 (G): -3.182 ----- -0.913 -0.556 ----- -0.361 RESID 76 (S): 0.462 -0.022 0.138 0.927 0.376 -0.022 RESID 77 (L): -0.071 -0.033 0.829 0.696 2.081 0.370 RESID 78 (E): -1.474 -0.241 0.198 1.091 -1.136 0.641 RESID 79 (H): 1.969 -0.079 -0.187 -0.666 -1.126 -0.077 RESID 80 (H): 5.173 0.567 0.238 -2.187 0.506 0.298 RESID 81 (H): 1.262 -0.279 -0.756 0.314 -0.651 0.520 RESID 82 (H): -2.420 -0.199 -1.337 -0.267 -1.863 -0.040 RESID 83 (H): 0.273 -0.211 -1.361 -0.024 -1.788 0.118 DATA CS_STAT_INFO N RMS: 2.800 ppm Count: 76 Average Difference: 1.200 +/- 2.547 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 79 Average Difference: -0.070 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 77 Average Difference: 0.301 +/- 0.813 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 82 Average Difference: 0.119 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 1.116 ppm Count: 79 Average Difference: -0.104 +/- 1.119 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 77 Average Difference: -0.166 +/- 0.343 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): C 168.636 168.636 171.490 -2.854 RESID 2 (G): CA 42.933 42.933 44.155 -1.222 RESID 3 (Q): N 118.136 118.136 121.081 -2.945 RESID 3 (Q): HA 4.603 4.603 5.062 -0.459 RESID 3 (Q): C 173.682 173.682 174.868 -1.186 RESID 3 (Q): CA 55.895 55.895 53.562 2.333 RESID 3 (Q): CB 31.096 31.096 30.955 0.141 RESID 3 (Q): H 7.989 7.989 8.086 -0.097 RESID 4 (W): N 124.214 124.214 126.882 -2.668 RESID 4 (W): HA 5.145 5.145 4.886 0.259 RESID 4 (W): C 175.151 175.151 175.242 -0.091 RESID 4 (W): CA 58.000 58.000 55.828 2.172 RESID 4 (W): CB 32.615 32.615 30.883 1.732 RESID 4 (W): H 8.964 8.964 8.921 0.043 RESID 5 (Q): N 120.419 120.419 124.848 -4.429 RESID 5 (Q): HA 5.576 5.576 5.234 0.342 RESID 5 (Q): C 174.670 174.670 174.594 0.076 RESID 5 (Q): CA 53.964 53.964 54.295 -0.331 RESID 5 (Q): CB 32.615 32.615 30.991 1.624 RESID 5 (Q): H 9.100 9.100 8.923 0.177 RESID 6 (I): N 123.595 123.595 130.035 -6.440 RESID 6 (I): HA 4.873 4.873 4.576 0.297 RESID 6 (I): C 174.190 174.190 175.197 -1.007 RESID 6 (I): CA 59.648 59.648 60.658 -1.010 RESID 6 (I): CB 41.291 41.291 38.428 2.862 RESID 6 (I): H 9.324 9.324 9.021 0.303 RESID 7 (K): N 126.672 126.672 129.270 -2.598 RESID 7 (K): HA 5.344 5.344 4.813 0.531 RESID 7 (K): C 175.017 175.017 175.570 -0.553 RESID 7 (K): CA 54.964 54.964 55.260 -0.296 RESID 7 (K): CB 35.036 35.036 33.253 1.783 RESID 7 (K): H 8.856 8.856 8.877 -0.021 RESID 8 (I): N 122.466 122.466 125.837 -3.371 RESID 8 (I): HA 4.910 4.910 4.433 0.477 RESID 8 (I): C 174.430 174.430 175.636 -1.206 RESID 8 (I): CA 59.979 59.979 60.757 -0.778 RESID 8 (I): CB 41.386 41.386 38.248 3.138 RESID 8 (I): H 8.934 8.934 8.363 0.571 RESID 9 (Y): N 125.263 125.263 129.365 -4.102 RESID 9 (Y): HA 5.275 5.275 4.855 0.420 RESID 9 (Y): C 175.390 175.390 175.038 0.352 RESID 9 (Y): CA 56.600 56.600 58.617 -2.017 RESID 9 (Y): CB 40.120 40.120 38.663 1.457 RESID 9 (Y): H 9.000 9.000 9.063 -0.063 RESID 10 (S): N 115.822 115.822 116.988 -1.166 RESID 10 (S): HA 4.636 4.636 4.859 -0.223 RESID 10 (S): C 174.083 174.083 172.718 1.365 RESID 10 (S): CA 57.986 57.986 56.369 1.617 RESID 10 (S): CB 64.962 64.962 65.511 -0.549 RESID 10 (S): H 8.206 8.206 8.504 -0.298 RESID 11 (E): N 123.684 123.684 121.382 2.302 RESID 11 (E): HA 4.461 4.461 4.459 0.002 RESID 11 (E): C 175.284 175.284 175.987 -0.703 RESID 11 (E): CA 56.717 56.717 56.342 0.375 RESID 11 (E): CB 29.811 29.811 31.565 -1.754 RESID 11 (E): H 8.812 8.812 8.833 -0.021 RESID 12 (N): N 115.576 115.576 119.067 -3.491 RESID 12 (N): HA 4.791 4.791 4.690 0.101 RESID 12 (N): CA 55.000 55.000 53.035 1.965 RESID 12 (N): CB 39.441 39.441 39.322 0.119 RESID 12 (N): H 8.075 8.075 8.396 -0.321 RESID 13 (E): HA 4.253 4.253 3.983 0.270 RESID 13 (E): CA 59.000 59.000 59.765 -0.765 RESID 13 (E): CB 29.000 29.000 29.782 -0.782 RESID 14 (R): HA 4.028 4.028 3.986 0.042 RESID 14 (R): CA 59.237 59.237 59.019 0.218 RESID 14 (R): CB 31.000 31.000 29.711 1.289 RESID 15 (E): HA 4.048 4.048 4.188 -0.140 RESID 15 (E): C 178.355 178.355 179.020 -0.665 RESID 15 (E): CA 59.348 59.348 59.127 0.221 RESID 15 (E): CB 29.169 29.169 29.393 -0.224 RESID 15 (E): H 7.705 7.705 7.906 -0.201 RESID 16 (F): N 119.437 119.437 119.025 0.412 RESID 16 (F): HA 4.254 4.254 4.245 0.009 RESID 16 (F): C 176.726 176.726 177.481 -0.755 RESID 16 (F): CA 60.663 60.663 60.761 -0.098 RESID 16 (F): CB 38.889 38.889 39.435 -0.546 RESID 16 (F): H 8.053 8.053 7.969 0.084 RESID 17 (R): N 117.585 117.585 120.330 -2.745 RESID 17 (R): HA 3.853 3.853 3.863 -0.010 RESID 17 (R): C 179.156 179.156 178.490 0.666 RESID 17 (R): CA 59.149 59.149 58.401 0.748 RESID 17 (R): CB 29.334 29.334 29.645 -0.311 RESID 17 (R): H 8.247 8.247 7.935 0.312 RESID 18 (E): N 118.621 118.621 119.175 -0.554 RESID 18 (E): HA 4.018 4.018 4.176 -0.158 RESID 18 (E): C 178.809 178.809 178.929 -0.120 RESID 18 (E): CA 59.149 59.149 59.109 0.040 RESID 18 (E): CB 28.737 28.737 29.149 -0.412 RESID 18 (E): H 8.031 8.031 7.875 0.156 RESID 19 (L): N 121.020 121.020 119.691 1.329 RESID 19 (L): HA 3.883 3.883 3.963 -0.080 RESID 19 (L): C 177.874 177.874 178.759 -0.885 RESID 19 (L): CA 57.939 57.939 57.251 0.688 RESID 19 (L): CB 41.139 41.139 40.661 0.478 RESID 19 (L): H 7.986 7.986 7.332 0.654 RESID 20 (I): N 118.908 118.908 119.050 -0.142 RESID 20 (I): HA 3.083 3.083 3.020 0.063 RESID 20 (I): C 177.447 177.447 178.071 -0.624 RESID 20 (I): CA 64.891 64.891 65.347 -0.456 RESID 20 (I): CB 36.866 36.866 37.255 -0.389 RESID 20 (I): H 8.007 8.007 7.108 0.899 RESID 21 (E): N 117.787 117.787 119.236 -1.449 RESID 21 (E): HA 3.933 3.933 4.225 -0.292 RESID 21 (E): C 178.969 178.969 179.461 -0.492 RESID 21 (E): CA 59.098 59.098 58.996 0.102 RESID 21 (E): CB 28.250 28.250 29.343 -1.093 RESID 21 (E): H 7.747 7.747 7.897 -0.150 RESID 22 (R): N 117.258 117.258 118.840 -1.582 RESID 22 (R): HA 4.125 4.125 4.049 0.076 RESID 22 (R): C 179.556 179.556 178.858 0.698 RESID 22 (R): CA 57.709 57.709 58.206 -0.497 RESID 22 (R): CB 29.283 29.283 29.992 -0.709 RESID 22 (R): H 7.579 7.579 7.537 0.042 RESID 23 (L): N 120.111 120.111 119.474 0.637 RESID 23 (L): HA 3.917 3.917 3.861 0.056 RESID 23 (L): C 180.090 180.090 178.875 1.215 RESID 23 (L): CA 57.477 57.477 58.120 -0.643 RESID 23 (L): CB 40.795 40.795 41.061 -0.266 RESID 23 (L): H 8.403 8.403 8.166 0.237 RESID 24 (E): N 117.996 117.996 117.453 0.543 RESID 24 (E): HA 4.165 4.165 3.922 0.243 RESID 24 (E): C 177.874 177.874 178.749 -0.875 RESID 24 (E): CA 58.389 58.389 59.887 -1.498 RESID 24 (E): CB 28.608 28.608 29.332 -0.724 RESID 24 (E): H 8.400 8.400 7.937 0.463 RESID 25 (E): N 115.852 115.852 117.623 -1.771 RESID 25 (E): HA 4.301 4.301 4.207 0.094 RESID 25 (E): C 176.930 176.930 178.661 -1.731 RESID 25 (E): CA 56.288 56.288 58.135 -1.847 RESID 25 (E): CB 29.205 29.205 29.764 -0.559 RESID 25 (E): H 7.410 7.410 7.763 -0.353 RESID 26 (E): N 118.759 118.759 118.404 0.355 RESID 26 (E): HA 4.235 4.235 4.267 -0.032 RESID 26 (E): C 175.792 175.792 176.791 -0.999 RESID 26 (E): CA 56.381 56.381 57.035 -0.654 RESID 26 (E): CB 29.025 29.025 30.076 -1.051 RESID 26 (E): H 7.356 7.356 7.735 -0.379 RESID 27 (R): N 121.906 121.906 115.970 5.936 RESID 27 (R): HA 4.525 4.525 4.010 0.515 RESID 27 (R): CA 53.261 53.261 56.837 -3.576 RESID 27 (R): CB 31.488 31.488 27.511 3.977 RESID 27 (R): H 8.009 8.009 8.060 -0.051 RESID 28 (P): HA 4.688 4.688 4.388 0.300 RESID 28 (P): C 176.219 176.219 177.133 -0.914 RESID 28 (P): CA 62.818 62.818 65.180 -2.362 RESID 28 (P): CB 34.074 34.074 31.962 2.112 RESID 29 (S): N 117.944 117.944 112.640 5.304 RESID 29 (S): HA 4.339 4.339 4.547 -0.208 RESID 29 (S): C 174.530 174.530 173.695 0.835 RESID 29 (S): CA 60.322 60.322 57.259 3.063 RESID 29 (S): CB 63.372 63.372 63.571 -0.199 RESID 29 (S): H 8.640 8.640 8.250 0.390 RESID 30 (V): N 121.195 121.195 124.221 -3.026 RESID 30 (V): HA 4.444 4.444 4.202 0.242 RESID 30 (V): C 174.884 174.884 175.066 -0.182 RESID 30 (V): CA 60.616 60.616 62.478 -1.862 RESID 30 (V): CB 33.629 33.629 30.989 2.639 RESID 30 (V): H 8.336 8.336 8.229 0.107 RESID 31 (Q): N 124.366 124.366 129.586 -5.220 RESID 31 (Q): HA 4.550 4.550 4.460 0.090 RESID 31 (Q): C 174.483 174.483 174.500 -0.017 RESID 31 (Q): CA 55.362 55.362 54.815 0.547 RESID 31 (Q): CB 29.747 29.747 28.553 1.194 RESID 31 (Q): H 8.661 8.661 8.142 0.519 RESID 32 (Y): N 119.240 119.240 121.458 -2.218 RESID 32 (Y): HA 5.773 5.773 5.569 0.204 RESID 32 (Y): C 173.869 173.869 175.106 -1.237 RESID 32 (Y): CA 55.533 55.533 54.869 0.664 RESID 32 (Y): CB 42.044 42.044 41.372 0.672 RESID 32 (Y): H 8.098 8.098 7.810 0.288 RESID 33 (T): N 113.095 113.095 118.111 -5.016 RESID 33 (T): HA 4.556 4.556 4.525 0.031 RESID 33 (T): C 173.095 173.095 172.849 0.246 RESID 33 (T): CA 60.711 60.711 61.718 -1.008 RESID 33 (T): CB 71.828 71.828 71.277 0.551 RESID 33 (T): H 8.741 8.741 8.749 -0.008 RESID 34 (E): N 126.281 126.281 127.830 -1.549 RESID 34 (E): HA 5.520 5.520 4.868 0.652 RESID 34 (E): C 175.017 175.017 176.242 -1.225 RESID 34 (E): CA 54.673 54.673 55.933 -1.260 RESID 34 (E): CB 31.618 31.618 31.192 0.426 RESID 34 (E): H 9.205 9.205 8.714 0.491 RESID 35 (T): N 117.827 117.827 123.838 -6.011 RESID 35 (T): HA 4.713 4.713 4.698 0.015 RESID 35 (T): C 172.908 172.908 173.223 -0.315 RESID 35 (T): CA 60.514 60.514 62.001 -1.487 RESID 35 (T): CB 71.081 71.081 70.950 0.131 RESID 35 (T): H 8.866 8.866 8.922 -0.056 RESID 36 (T): N 117.798 117.798 124.232 -6.434 RESID 36 (T): HA 4.980 4.980 4.496 0.484 RESID 36 (T): C 173.869 173.869 174.029 -0.160 RESID 36 (T): CA 61.482 61.482 62.937 -1.455 RESID 36 (T): CB 69.884 69.884 68.999 0.885 RESID 36 (T): H 8.454 8.454 8.581 -0.127 RESID 37 (R): N 125.152 125.152 127.149 -1.997 RESID 37 (R): HA 4.529 4.529 4.477 0.052 RESID 37 (R): C 176.085 176.085 175.398 0.687 RESID 37 (R): CA 55.281 55.281 54.348 0.933 RESID 37 (R): CB 31.988 31.988 30.604 1.384 RESID 37 (R): H 8.450 8.450 8.525 -0.075 RESID 38 (N): N 124.576 124.576 122.727 1.849 RESID 38 (N): HA 4.408 4.408 4.378 0.030 RESID 38 (N): C 175.017 175.017 175.021 -0.004 RESID 38 (N): CA 54.156 54.156 53.696 0.460 RESID 38 (N): CB 37.252 37.252 38.171 -0.919 RESID 38 (N): H 9.581 9.581 9.103 0.478 RESID 39 (G): N 103.892 103.892 104.049 -0.157 RESID 39 (G): C 173.522 173.522 173.809 -0.287 RESID 39 (G): CA 45.159 45.159 44.779 0.380 RESID 39 (G): H 8.607 8.607 7.928 0.679 RESID 40 (R): N 120.550 120.550 124.238 -3.688 RESID 40 (R): HA 4.625 4.625 4.445 0.180 RESID 40 (R): C 175.071 175.071 175.314 -0.243 RESID 40 (R): CA 55.235 55.235 56.071 -0.836 RESID 40 (R): CB 31.466 31.466 30.968 0.498 RESID 40 (R): H 7.794 7.794 7.799 -0.005 RESID 41 (R): N 124.986 124.986 124.087 0.899 RESID 41 (R): HA 4.650 4.650 4.304 0.346 RESID 41 (R): C 175.071 175.071 175.278 -0.207 RESID 41 (R): CA 55.761 55.761 55.434 0.327 RESID 41 (R): CB 30.487 30.487 29.592 0.895 RESID 41 (R): H 8.670 8.670 8.316 0.354 RESID 42 (Q): N 121.577 121.577 123.414 -1.837 RESID 42 (Q): HA 5.292 5.292 5.022 0.270 RESID 42 (Q): C 174.163 174.163 174.239 -0.076 RESID 42 (Q): CA 53.814 53.814 53.555 0.259 RESID 42 (Q): CB 32.463 32.463 31.199 1.264 RESID 42 (Q): H 8.798 8.798 8.668 0.130 RESID 43 (L): N 125.904 125.904 126.277 -0.373 RESID 43 (L): HA 5.338 5.338 4.889 0.449 RESID 43 (L): C 175.525 175.525 175.788 -0.263 RESID 43 (L): CA 53.275 53.275 53.886 -0.611 RESID 43 (L): CB 46.125 46.125 43.978 2.147 RESID 43 (L): H 9.067 9.067 8.378 0.689 RESID 44 (T): N 119.669 119.669 125.604 -5.935 RESID 44 (T): HA 5.247 5.247 4.665 0.583 RESID 44 (T): C 173.843 173.843 173.824 0.019 RESID 44 (T): CA 61.850 61.850 63.501 -1.651 RESID 44 (T): CB 69.934 69.934 68.576 1.358 RESID 44 (T): H 8.863 8.863 9.032 -0.169 RESID 45 (I): N 128.542 128.542 129.109 -0.567 RESID 45 (I): HA 4.773 4.773 4.763 0.010 RESID 45 (I): C 174.323 174.323 175.164 -0.841 RESID 45 (I): CA 60.209 60.209 60.362 -0.153 RESID 45 (I): CB 41.435 41.435 39.109 2.326 RESID 45 (I): H 9.473 9.473 8.825 0.648 RESID 46 (R): N 125.510 125.510 128.824 -3.314 RESID 46 (R): HA 5.504 5.504 4.983 0.521 RESID 46 (R): C 175.231 175.231 175.068 0.163 RESID 46 (R): CA 54.470 54.470 55.492 -1.022 RESID 46 (R): CB 33.049 33.049 31.398 1.651 RESID 46 (R): H 8.834 8.834 8.809 0.025 RESID 47 (S): N 113.644 113.644 116.577 -2.933 RESID 47 (S): HA 4.785 4.785 5.094 -0.309 RESID 47 (S): C 173.442 173.442 173.998 -0.556 RESID 47 (S): CA 57.876 57.876 56.060 1.816 RESID 47 (S): CB 65.013 65.013 65.744 -0.731 RESID 47 (S): H 8.538 8.538 8.655 -0.117 RESID 48 (N): N 124.083 124.083 123.378 0.705 RESID 48 (N): HA 5.499 5.499 5.476 0.023 RESID 48 (N): C 174.430 174.430 174.400 0.030 RESID 48 (N): CA 53.083 53.083 52.714 0.369 RESID 48 (N): CB 39.001 39.001 40.803 -1.802 RESID 48 (N): H 8.956 8.956 9.066 -0.110 RESID 49 (D): N 121.236 121.236 120.086 1.150 RESID 49 (D): HA 4.960 4.960 4.962 -0.002 RESID 49 (D): C 174.777 174.777 176.389 -1.612 RESID 49 (D): CA 52.535 52.535 52.821 -0.286 RESID 49 (D): CB 42.745 42.745 43.303 -0.558 RESID 49 (D): H 8.547 8.547 7.735 0.812 RESID 50 (K): N 128.272 128.272 124.667 3.605 RESID 50 (K): HA 2.878 2.878 3.635 -0.757 RESID 50 (K): C 177.047 177.047 177.484 -0.437 RESID 50 (K): CA 58.544 58.544 59.285 -0.741 RESID 50 (K): CB 31.967 31.967 32.072 -0.105 RESID 50 (K): H 8.684 8.684 8.756 -0.072 RESID 51 (N): N 114.771 114.771 116.269 -1.498 RESID 51 (N): HA 4.287 4.287 4.384 -0.097 RESID 51 (N): C 177.928 177.928 177.399 0.529 RESID 51 (N): CA 56.083 56.083 56.494 -0.411 RESID 51 (N): CB 37.575 37.575 37.924 -0.349 RESID 51 (N): H 8.042 8.042 8.701 -0.659 RESID 52 (E): N 121.020 121.020 122.162 -1.142 RESID 52 (E): HA 4.006 4.006 4.083 -0.077 RESID 52 (E): C 177.581 177.581 178.608 -1.027 RESID 52 (E): CA 58.916 58.916 59.209 -0.293 RESID 52 (E): CB 28.434 28.434 29.887 -1.453 RESID 52 (E): H 7.609 7.609 8.020 -0.411 RESID 53 (V): N 119.048 119.048 119.404 -0.356 RESID 53 (V): HA 3.328 3.328 3.604 -0.276 RESID 53 (V): C 176.860 176.860 177.390 -0.530 RESID 53 (V): CA 66.555 66.555 65.919 0.635 RESID 53 (V): CB 30.760 30.760 31.690 -0.930 RESID 53 (V): H 7.679 7.679 7.798 -0.119 RESID 54 (D): N 118.766 118.766 120.013 -1.247 RESID 54 (D): HA 4.250 4.250 4.274 -0.024 RESID 54 (D): C 178.969 178.969 178.379 0.590 RESID 54 (D): CA 57.245 57.245 57.655 -0.410 RESID 54 (D): CB 39.258 39.258 40.052 -0.794 RESID 54 (D): H 8.153 8.153 7.874 0.279 RESID 55 (R): N 120.845 120.845 120.774 0.071 RESID 55 (R): HA 4.060 4.060 4.380 -0.320 RESID 55 (R): C 179.263 179.263 178.651 0.612 RESID 55 (R): CA 59.357 59.357 57.905 1.452 RESID 55 (R): CB 29.778 29.778 29.556 0.222 RESID 55 (R): H 7.675 7.675 7.364 0.311 RESID 56 (I): N 121.195 121.195 119.821 1.374 RESID 56 (I): HA 3.621 3.621 3.632 -0.011 RESID 56 (I): C 177.794 177.794 177.513 0.281 RESID 56 (I): CA 64.787 64.787 65.620 -0.833 RESID 56 (I): CB 37.398 37.398 37.875 -0.477 RESID 56 (I): H 8.302 8.302 8.030 0.272 RESID 57 (L): N 119.554 119.554 120.138 -0.584 RESID 57 (L): HA 3.823 3.823 3.961 -0.138 RESID 57 (L): C 178.969 178.969 178.417 0.552 RESID 57 (L): CA 58.403 58.403 58.080 0.323 RESID 57 (L): CB 41.141 41.141 42.053 -0.913 RESID 57 (L): H 8.555 8.555 7.886 0.669 RESID 58 (E): N 117.828 117.828 118.067 -0.239 RESID 58 (E): HA 4.035 4.035 3.940 0.095 RESID 58 (E): C 178.515 178.515 178.698 -0.183 RESID 58 (E): CA 59.113 59.113 59.125 -0.012 RESID 58 (E): CB 28.489 28.489 29.116 -0.628 RESID 58 (E): H 7.693 7.693 8.183 -0.490 RESID 59 (E): N 119.258 119.258 120.574 -1.316 RESID 59 (E): HA 4.038 4.038 4.065 -0.027 RESID 59 (E): C 179.076 179.076 178.751 0.325 RESID 59 (E): CA 58.896 58.896 58.816 0.080 RESID 59 (E): CB 28.622 28.622 29.349 -0.727 RESID 59 (E): H 7.818 7.818 7.779 0.039 RESID 60 (V): N 119.251 119.251 119.434 -0.183 RESID 60 (V): HA 3.454 3.454 3.672 -0.218 RESID 60 (V): C 177.153 177.153 177.334 -0.181 RESID 60 (V): CA 66.286 66.286 65.592 0.694 RESID 60 (V): CB 31.310 31.310 31.428 -0.118 RESID 60 (V): H 8.648 8.648 7.831 0.817 RESID 61 (R): N 117.466 117.466 117.324 0.142 RESID 61 (R): HA 4.043 4.043 4.165 -0.122 RESID 61 (R): C 177.821 177.821 177.893 -0.072 RESID 61 (R): CA 58.917 58.917 57.914 1.003 RESID 61 (R): CB 29.625 29.625 29.396 0.229 RESID 61 (R): H 7.976 7.976 7.549 0.427 RESID 62 (R): N 115.261 115.261 117.419 -2.158 RESID 62 (R): HA 4.139 4.139 4.343 -0.204 RESID 62 (R): C 177.848 177.848 177.873 -0.025 RESID 62 (R): CA 57.864 57.864 57.151 0.713 RESID 62 (R): CB 30.623 30.623 30.111 0.512 RESID 62 (R): H 7.551 7.551 7.425 0.126 RESID 63 (K): N 116.374 116.374 117.597 -1.223 RESID 63 (K): HA 4.371 4.371 4.299 0.072 RESID 63 (K): C 176.860 176.860 177.159 -0.299 RESID 63 (K): CA 56.561 56.561 57.175 -0.614 RESID 63 (K): CB 33.477 33.477 33.755 -0.278 RESID 63 (K): H 8.019 8.019 8.045 -0.026 RESID 64 (V): N 118.101 118.101 118.062 0.039 RESID 64 (V): HA 4.564 4.564 4.540 0.024 RESID 64 (V): CA 60.821 60.821 59.354 1.467 RESID 64 (V): CB 31.433 31.433 32.518 -1.085 RESID 64 (V): H 8.476 8.476 7.820 0.656 RESID 65 (P): HA 4.462 4.462 4.398 0.064 RESID 65 (P): C 177.554 177.554 177.686 -0.132 RESID 65 (P): CA 64.415 64.415 65.285 -0.870 RESID 65 (P): CB 31.967 31.967 32.120 -0.153 RESID 66 (N): N 114.861 114.861 115.639 -0.778 RESID 66 (N): HA 4.763 4.763 4.765 -0.002 RESID 66 (N): C 175.525 175.525 174.580 0.945 RESID 66 (N): CA 53.153 53.153 52.997 0.156 RESID 66 (N): CB 38.075 38.075 38.143 -0.068 RESID 66 (N): H 8.587 8.587 8.293 0.294 RESID 67 (A): N 122.886 122.886 123.354 -0.468 RESID 67 (A): HA 4.388 4.388 4.309 0.079 RESID 67 (A): C 177.340 177.340 177.238 0.102 RESID 67 (A): CA 52.729 52.729 52.351 0.378 RESID 67 (A): CB 18.573 18.573 19.654 -1.081 RESID 67 (A): H 7.888 7.888 7.286 0.602 RESID 68 (R): N 121.922 121.922 124.573 -2.651 RESID 68 (R): HA 4.633 4.633 4.331 0.302 RESID 68 (R): C 174.964 174.964 175.137 -0.173 RESID 68 (R): CA 55.338 55.338 55.248 0.090 RESID 68 (R): CB 30.958 30.958 29.941 1.017 RESID 68 (R): H 8.459 8.459 8.226 0.233 RESID 69 (V): N 123.012 123.012 127.695 -4.683 RESID 69 (V): HA 5.020 5.020 4.499 0.521 RESID 69 (V): C 175.498 175.498 175.573 -0.075 RESID 69 (V): CA 61.025 61.025 62.272 -1.247 RESID 69 (V): CB 34.327 34.327 32.178 2.149 RESID 69 (V): H 8.498 8.498 8.239 0.259 RESID 70 (R): N 125.842 125.842 130.940 -5.098 RESID 70 (R): HA 4.766 4.766 4.598 0.168 RESID 70 (R): C 174.724 174.724 174.765 -0.041 RESID 70 (R): CA 55.000 55.000 54.066 0.935 RESID 70 (R): CB 32.900 32.900 30.710 2.190 RESID 70 (R): H 9.037 9.037 8.966 0.071 RESID 71 (E): N 126.956 126.956 128.919 -1.963 RESID 71 (E): HA 5.378 5.378 4.839 0.539 RESID 71 (E): C 175.098 175.098 176.030 -0.932 RESID 71 (E): CA 54.704 54.704 55.193 -0.489 RESID 71 (E): CB 30.803 30.803 30.475 0.328 RESID 71 (E): H 9.178 9.178 8.740 0.438 RESID 72 (T): N 117.998 117.998 118.933 -0.935 RESID 72 (T): HA 4.670 4.670 4.736 -0.066 RESID 72 (T): C 172.561 172.561 174.025 -1.464 RESID 72 (T): CA 60.856 60.856 60.518 0.338 RESID 72 (T): CB 71.578 71.578 70.470 1.108 RESID 72 (T): H 9.028 9.028 8.898 0.130 RESID 73 (E): N 123.883 123.883 128.707 -4.824 RESID 73 (E): HA 4.550 4.550 4.524 0.026 RESID 73 (E): C 176.432 176.432 176.718 -0.286 RESID 73 (E): CA 55.219 55.219 55.636 -0.417 RESID 73 (E): CB 30.529 30.529 29.640 0.889 RESID 73 (E): H 8.549 8.549 9.083 -0.534 RESID 74 (T): N 117.513 117.513 119.507 -1.994 RESID 74 (T): HA 4.309 4.309 4.312 -0.003 RESID 74 (T): C 174.911 174.911 174.080 0.831 RESID 74 (T): CA 61.789 61.789 61.853 -0.064 RESID 74 (T): CB 69.590 69.590 68.077 1.513 RESID 74 (T): H 8.427 8.427 8.098 0.329 RESID 75 (G): N 111.048 111.048 112.670 -1.622 RESID 75 (G): C 174.270 174.270 173.168 1.102 RESID 75 (G): CA 45.142 45.142 45.367 -0.225 RESID 75 (G): H 8.400 8.400 7.732 0.668 RESID 76 (S): N 115.611 115.611 116.655 -1.044 RESID 76 (S): HA 4.369 4.369 4.575 -0.206 RESID 76 (S): C 174.831 174.831 174.617 0.214 RESID 76 (S): CA 58.402 58.402 58.635 -0.233 RESID 76 (S): CB 63.701 63.701 63.623 0.078 RESID 76 (S): H 8.249 8.249 8.283 -0.034 RESID 77 (L): N 123.994 123.994 124.216 -0.222 RESID 77 (L): HA 4.281 4.281 4.595 -0.314 RESID 77 (L): C 177.314 177.314 176.154 1.160 RESID 77 (L): CA 55.022 55.022 54.479 0.543 RESID 77 (L): CB 41.943 41.943 40.265 1.678 RESID 77 (L): H 8.310 8.310 8.038 0.272 RESID 78 (E): N 120.798 120.798 124.635 -3.837 RESID 78 (E): HA 4.150 4.150 4.604 -0.454 RESID 78 (E): C 176.192 176.192 176.139 0.053 RESID 78 (E): CA 56.511 56.511 55.475 1.036 RESID 78 (E): CB 29.801 29.801 30.652 -0.851 RESID 78 (E): H 8.202 8.202 8.126 0.076 RESID 79 (H): N 118.993 118.993 116.187 2.806 RESID 79 (H): HA 4.650 4.650 4.696 -0.046 RESID 79 (H): C 174.163 174.163 174.144 0.019 RESID 79 (H): CA 55.352 55.352 54.829 0.523 RESID 79 (H): CB 28.694 28.694 30.499 -1.805 RESID 79 (H): H 8.492 8.492 8.301 0.191 RESID 80 (H): N 119.027 119.027 123.944 -4.917 RESID 80 (H): HA 4.652 4.652 4.488 0.164 RESID 80 (H): C 174.136 174.136 174.710 -0.574 RESID 80 (H): CA 55.057 55.057 56.321 -1.264 RESID 80 (H): CB 28.548 28.548 28.954 -0.406 RESID 80 (H): H 8.545 8.545 8.610 -0.065 RESID 81 (H): N 119.621 119.621 123.396 -3.775 RESID 81 (H): HA 4.671 4.671 4.448 0.223 RESID 81 (H): C 174.163 174.163 174.532 -0.369 RESID 81 (H): CA 55.163 55.163 55.574 -0.411 RESID 81 (H): CB 28.669 28.669 30.898 -2.229 RESID 81 (H): H 8.665 8.665 7.873 0.792 RESID 82 (H): N 120.375 120.375 123.014 -2.639 RESID 82 (H): HA 4.687 4.687 4.283 0.404 RESID 82 (H): C 173.896 173.896 174.968 -1.072 RESID 82 (H): CA 55.182 55.182 57.105 -1.923 RESID 82 (H): CB 28.792 28.792 29.675 -0.883 RESID 82 (H): H 8.703 8.703 8.479 0.224 RESID 83 (H): N 120.673 120.673 114.692 5.981 RESID 83 (H): HA 4.680 4.680 4.289 0.391 RESID 83 (H): C 173.442 173.442 175.060 -1.618 RESID 83 (H): CA 55.314 55.314 59.000 -3.686 RESID 83 (H): CB 28.703 28.703 28.555 0.148 RESID 83 (H): H 8.597 8.597 7.350 1.247 N HA C CA CB H RESID 3 (Q): -2.945 -0.459 -1.186 2.333 0.141 -0.097 RESID 4 (W): -2.668 0.259 -0.091 2.172 1.732 0.043 RESID 5 (Q): -4.429 0.342 0.076 -0.331 1.624 0.177 RESID 6 (I): -6.440 0.297 -1.007 -1.010 2.862 0.303 RESID 7 (K): -2.598 0.531 -0.553 -0.296 1.783 -0.021 RESID 8 (I): -3.371 0.477 -1.206 -0.778 3.138 0.571 RESID 9 (Y): -4.102 0.420 0.352 -2.017 1.457 -0.063 RESID 10 (S): -1.166 -0.223 1.365 1.617 -0.549 -0.298 RESID 11 (E): 2.302 0.002 -0.703 0.375 -1.754 -0.021 RESID 12 (N): -3.491 0.101 ----- 1.965 0.119 -0.321 RESID 13 (E): ----- 0.270 ----- -0.765 -0.782 ----- RESID 14 (R): ----- 0.042 ----- 0.218 1.289 ----- RESID 15 (E): ----- -0.140 -0.665 0.221 -0.224 -0.201 RESID 16 (F): 0.412 0.009 -0.755 -0.098 -0.546 0.084 RESID 17 (R): -2.745 -0.010 0.666 0.748 -0.311 0.312 RESID 18 (E): -0.554 -0.158 -0.120 0.040 -0.412 0.156 RESID 19 (L): 1.329 -0.080 -0.885 0.688 0.478 0.654 RESID 20 (I): -0.142 0.063 -0.624 -0.456 -0.389 0.899 RESID 21 (E): -1.449 -0.292 -0.492 0.102 -1.093 -0.150 RESID 22 (R): -1.582 0.076 0.698 -0.497 -0.709 0.042 RESID 23 (L): 0.637 0.056 1.215 -0.643 -0.266 0.237 RESID 24 (E): 0.543 0.243 -0.875 -1.498 -0.724 0.463 RESID 25 (E): -1.771 0.094 -1.731 -1.847 -0.559 -0.353 RESID 26 (E): 0.355 -0.032 -0.999 -0.654 -1.051 -0.379 RESID 27 (R): 5.936 0.515 ----- -3.576 3.977 -0.051 RESID 28 (P): ----- 0.300 -0.914 -2.362 2.112 ----- RESID 29 (S): 5.304 -0.208 0.835 3.063 -0.199 0.390 RESID 30 (V): -3.026 0.242 -0.182 -1.862 2.639 0.107 RESID 31 (Q): -5.220 0.090 -0.017 0.547 1.194 0.519 RESID 32 (Y): -2.218 0.204 -1.237 0.664 0.672 0.288 RESID 33 (T): -5.016 0.031 0.246 -1.008 0.551 -0.008 RESID 34 (E): -1.549 0.652 -1.225 -1.260 0.426 0.491 RESID 35 (T): -6.011 0.015 -0.315 -1.487 0.131 -0.056 RESID 36 (T): -6.434 0.484 -0.160 -1.455 0.885 -0.127 RESID 37 (R): -1.997 0.052 0.687 0.933 1.384 -0.075 RESID 38 (N): 1.849 0.030 -0.004 0.460 -0.919 0.478 RESID 39 (G): -0.157 ----- -0.287 0.380 ----- 0.679 RESID 40 (R): -3.688 0.180 -0.243 -0.836 0.498 -0.005 RESID 41 (R): 0.899 0.346 -0.207 0.327 0.895 0.354 RESID 42 (Q): -1.837 0.270 -0.076 0.259 1.264 0.130 RESID 43 (L): -0.373 0.449 -0.263 -0.611 2.147 0.689 RESID 44 (T): -5.935 0.583 0.019 -1.651 1.358 -0.169 RESID 45 (I): -0.567 0.010 -0.841 -0.153 2.326 0.648 RESID 46 (R): -3.314 0.521 0.163 -1.022 1.651 0.025 RESID 47 (S): -2.933 -0.309 -0.556 1.816 -0.731 -0.117 RESID 48 (N): 0.705 0.023 0.030 0.369 -1.802 -0.110 RESID 49 (D): 1.150 -0.002 -1.612 -0.286 -0.558 0.812 RESID 50 (K): 3.605 -0.757 -0.437 -0.741 -0.105 -0.072 RESID 51 (N): -1.498 -0.097 0.529 -0.411 -0.349 -0.659 RESID 52 (E): -1.142 -0.077 -1.027 -0.293 -1.453 -0.411 RESID 53 (V): -0.356 -0.276 -0.530 0.635 -0.930 -0.119 RESID 54 (D): -1.247 -0.024 0.590 -0.410 -0.794 0.279 RESID 55 (R): 0.071 -0.320 0.612 1.452 0.222 0.311 RESID 56 (I): 1.374 -0.011 0.281 -0.833 -0.477 0.272 RESID 57 (L): -0.584 -0.138 0.552 0.323 -0.913 0.669 RESID 58 (E): -0.239 0.095 -0.183 -0.012 -0.628 -0.490 RESID 59 (E): -1.316 -0.027 0.325 0.080 -0.727 0.039 RESID 60 (V): -0.183 -0.218 -0.181 0.694 -0.118 0.817 RESID 61 (R): 0.142 -0.122 -0.072 1.003 0.229 0.427 RESID 62 (R): -2.158 -0.204 -0.025 0.713 0.512 0.126 RESID 63 (K): -1.223 0.072 -0.299 -0.614 -0.278 -0.026 RESID 64 (V): 0.039 0.024 ----- 1.467 -1.085 0.656 RESID 65 (P): ----- 0.064 -0.132 -0.870 -0.153 ----- RESID 66 (N): -0.778 -0.002 0.945 0.156 -0.068 0.294 RESID 67 (A): -0.468 0.079 0.102 0.378 -1.081 0.602 RESID 68 (R): -2.651 0.302 -0.173 0.090 1.017 0.233 RESID 69 (V): -4.683 0.521 -0.075 -1.247 2.149 0.259 RESID 70 (R): -5.098 0.168 -0.041 0.935 2.190 0.071 RESID 71 (E): -1.963 0.539 -0.932 -0.489 0.328 0.438 RESID 72 (T): -0.935 -0.066 -1.464 0.338 1.108 0.130 RESID 73 (E): -4.824 0.026 -0.286 -0.417 0.889 -0.534 RESID 74 (T): -1.994 -0.003 0.831 -0.064 1.513 0.329 RESID 75 (G): -1.622 ----- 1.102 -0.225 ----- 0.668 RESID 76 (S): -1.044 -0.206 0.214 -0.233 0.078 -0.034 RESID 77 (L): -0.222 -0.314 1.160 0.543 1.678 0.272 RESID 78 (E): -3.837 -0.454 0.053 1.036 -0.851 0.076 RESID 79 (H): 2.806 -0.046 0.019 0.523 -1.805 0.191 RESID 80 (H): -4.917 0.164 -0.574 -1.264 -0.406 -0.065 RESID 81 (H): -3.775 0.223 -0.369 -0.411 -2.229 0.792 RESID 82 (H): -2.639 0.404 -1.072 -1.923 -0.883 0.224 RESID 83 (H): 5.981 0.391 -1.618 -3.686 0.148 1.247 DATA CS_STAT_INFO N RMS: 2.958 ppm Count: 76 Average Difference: 1.391 +/- 2.628 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 79 Average Difference: -0.077 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.792 ppm Count: 77 Average Difference: 0.243 +/- 0.759 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 82 Average Difference: 0.173 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.283 ppm Count: 79 Average Difference: -0.277 +/- 1.261 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 77 Average Difference: -0.181 +/- 0.366 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): C 168.636 168.636 172.188 -3.552 RESID 2 (G): CA 42.933 42.933 45.318 -2.385 RESID 3 (Q): N 118.136 118.136 120.619 -2.483 RESID 3 (Q): HA 4.603 4.603 4.150 0.453 RESID 3 (Q): C 173.682 173.682 175.987 -2.305 RESID 3 (Q): CA 55.895 55.895 55.348 0.547 RESID 3 (Q): CB 31.096 31.096 30.055 1.040 RESID 3 (Q): H 7.989 7.989 7.916 0.073 RESID 4 (W): N 124.214 124.214 127.703 -3.489 RESID 4 (W): HA 5.145 5.145 4.690 0.455 RESID 4 (W): C 175.151 175.151 175.298 -0.147 RESID 4 (W): CA 58.000 58.000 57.260 0.740 RESID 4 (W): CB 32.615 32.615 29.989 2.626 RESID 4 (W): H 8.964 8.964 8.732 0.232 RESID 5 (Q): N 120.419 120.419 124.250 -3.831 RESID 5 (Q): HA 5.576 5.576 5.452 0.124 RESID 5 (Q): C 174.670 174.670 174.416 0.254 RESID 5 (Q): CA 53.964 53.964 54.191 -0.227 RESID 5 (Q): CB 32.615 32.615 32.103 0.512 RESID 5 (Q): H 9.100 9.100 8.433 0.667 RESID 6 (I): N 123.595 123.595 128.547 -4.952 RESID 6 (I): HA 4.873 4.873 4.721 0.152 RESID 6 (I): C 174.190 174.190 175.304 -1.114 RESID 6 (I): CA 59.648 59.648 60.545 -0.897 RESID 6 (I): CB 41.291 41.291 39.598 1.693 RESID 6 (I): H 9.324 9.324 8.607 0.717 RESID 7 (K): N 126.672 126.672 127.669 -0.997 RESID 7 (K): HA 5.344 5.344 4.951 0.393 RESID 7 (K): C 175.017 175.017 175.618 -0.601 RESID 7 (K): CA 54.964 54.964 54.962 0.001 RESID 7 (K): CB 35.036 35.036 33.847 1.189 RESID 7 (K): H 8.856 8.856 8.541 0.315 RESID 8 (I): N 122.466 122.466 125.598 -3.132 RESID 8 (I): HA 4.910 4.910 4.639 0.271 RESID 8 (I): C 174.430 174.430 175.917 -1.487 RESID 8 (I): CA 59.979 59.979 60.425 -0.446 RESID 8 (I): CB 41.386 41.386 38.480 2.905 RESID 8 (I): H 8.934 8.934 8.235 0.699 RESID 9 (Y): N 125.263 125.263 129.980 -4.717 RESID 9 (Y): HA 5.275 5.275 4.917 0.358 RESID 9 (Y): C 175.390 175.390 175.423 -0.033 RESID 9 (Y): CA 56.600 56.600 57.261 -0.661 RESID 9 (Y): CB 40.120 40.120 38.244 1.876 RESID 9 (Y): H 9.000 9.000 9.124 -0.124 RESID 10 (S): N 115.822 115.822 119.453 -3.631 RESID 10 (S): HA 4.636 4.636 4.907 -0.271 RESID 10 (S): C 174.083 174.083 174.304 -0.221 RESID 10 (S): CA 57.986 57.986 56.957 1.029 RESID 10 (S): CB 64.962 64.962 64.999 -0.037 RESID 10 (S): H 8.206 8.206 8.555 -0.349 RESID 11 (E): N 123.684 123.684 124.553 -0.869 RESID 11 (E): HA 4.461 4.461 4.031 0.430 RESID 11 (E): C 175.284 175.284 176.873 -1.589 RESID 11 (E): CA 56.717 56.717 58.035 -1.318 RESID 11 (E): CB 29.811 29.811 30.155 -0.344 RESID 11 (E): H 8.812 8.812 8.912 -0.100 RESID 12 (N): N 115.576 115.576 119.173 -3.597 RESID 12 (N): HA 4.791 4.791 4.691 0.100 RESID 12 (N): CA 55.000 55.000 52.747 2.253 RESID 12 (N): CB 39.441 39.441 38.655 0.786 RESID 12 (N): H 8.075 8.075 8.231 -0.156 RESID 13 (E): HA 4.253 4.253 4.009 0.244 RESID 13 (E): CA 59.000 59.000 59.294 -0.294 RESID 13 (E): CB 29.000 29.000 29.536 -0.536 RESID 14 (R): HA 4.028 4.028 4.050 -0.022 RESID 14 (R): CA 59.237 59.237 59.154 0.083 RESID 14 (R): CB 31.000 31.000 29.489 1.511 RESID 15 (E): HA 4.048 4.048 4.083 -0.035 RESID 15 (E): C 178.355 178.355 178.809 -0.454 RESID 15 (E): CA 59.348 59.348 60.027 -0.679 RESID 15 (E): CB 29.169 29.169 28.943 0.226 RESID 15 (E): H 7.705 7.705 8.833 -1.128 RESID 16 (F): N 119.437 119.437 118.594 0.843 RESID 16 (F): HA 4.254 4.254 4.399 -0.145 RESID 16 (F): C 176.726 176.726 177.072 -0.346 RESID 16 (F): CA 60.663 60.663 60.086 0.577 RESID 16 (F): CB 38.889 38.889 39.486 -0.597 RESID 16 (F): H 8.053 8.053 7.773 0.280 RESID 17 (R): N 117.585 117.585 119.346 -1.761 RESID 17 (R): HA 3.853 3.853 3.924 -0.071 RESID 17 (R): C 179.156 179.156 178.528 0.628 RESID 17 (R): CA 59.149 59.149 58.725 0.424 RESID 17 (R): CB 29.334 29.334 29.322 0.012 RESID 17 (R): H 8.247 8.247 8.025 0.222 RESID 18 (E): N 118.621 118.621 118.519 0.102 RESID 18 (E): HA 4.018 4.018 3.977 0.041 RESID 18 (E): C 178.809 178.809 178.803 0.006 RESID 18 (E): CA 59.149 59.149 59.230 -0.081 RESID 18 (E): CB 28.737 28.737 28.855 -0.118 RESID 18 (E): H 8.031 8.031 7.848 0.183 RESID 19 (L): N 121.020 121.020 119.013 2.007 RESID 19 (L): HA 3.883 3.883 4.046 -0.163 RESID 19 (L): C 177.874 177.874 179.185 -1.311 RESID 19 (L): CA 57.939 57.939 56.695 1.244 RESID 19 (L): CB 41.139 41.139 40.837 0.301 RESID 19 (L): H 7.986 7.986 7.306 0.680 RESID 20 (I): N 118.908 118.908 118.947 -0.039 RESID 20 (I): HA 3.083 3.083 3.072 0.011 RESID 20 (I): C 177.447 177.447 178.263 -0.816 RESID 20 (I): CA 64.891 64.891 65.444 -0.553 RESID 20 (I): CB 36.866 36.866 37.203 -0.337 RESID 20 (I): H 8.007 8.007 7.089 0.918 RESID 21 (E): N 117.787 117.787 117.784 0.003 RESID 21 (E): HA 3.933 3.933 3.996 -0.063 RESID 21 (E): C 178.969 178.969 179.158 -0.189 RESID 21 (E): CA 59.098 59.098 58.912 0.186 RESID 21 (E): CB 28.250 28.250 29.347 -1.097 RESID 21 (E): H 7.747 7.747 7.787 -0.040 RESID 22 (R): N 117.258 117.258 119.129 -1.871 RESID 22 (R): HA 4.125 4.125 4.105 0.020 RESID 22 (R): C 179.556 179.556 178.751 0.805 RESID 22 (R): CA 57.709 57.709 57.673 0.036 RESID 22 (R): CB 29.283 29.283 29.840 -0.557 RESID 22 (R): H 7.579 7.579 7.576 0.003 RESID 23 (L): N 120.111 120.111 119.527 0.584 RESID 23 (L): HA 3.917 3.917 4.115 -0.198 RESID 23 (L): C 180.090 180.090 178.312 1.778 RESID 23 (L): CA 57.477 57.477 57.326 0.151 RESID 23 (L): CB 40.795 40.795 41.437 -0.642 RESID 23 (L): H 8.403 8.403 8.052 0.351 RESID 24 (E): N 117.996 117.996 115.958 2.038 RESID 24 (E): HA 4.165 4.165 4.121 0.044 RESID 24 (E): C 177.874 177.874 178.503 -0.629 RESID 24 (E): CA 58.389 58.389 58.375 0.014 RESID 24 (E): CB 28.608 28.608 29.221 -0.613 RESID 24 (E): H 8.400 8.400 7.695 0.705 RESID 25 (E): N 115.852 115.852 117.699 -1.847 RESID 25 (E): HA 4.301 4.301 4.311 -0.010 RESID 25 (E): C 176.930 176.930 177.703 -0.773 RESID 25 (E): CA 56.288 56.288 56.700 -0.412 RESID 25 (E): CB 29.205 29.205 29.851 -0.645 RESID 25 (E): H 7.410 7.410 7.596 -0.186 RESID 26 (E): N 118.759 118.759 121.078 -2.319 RESID 26 (E): HA 4.235 4.235 4.453 -0.218 RESID 26 (E): C 175.792 175.792 176.033 -0.241 RESID 26 (E): CA 56.381 56.381 56.139 0.242 RESID 26 (E): CB 29.025 29.025 29.902 -0.877 RESID 26 (E): H 7.356 7.356 7.520 -0.164 RESID 27 (R): N 121.906 121.906 125.367 -3.461 RESID 27 (R): HA 4.525 4.525 4.568 -0.043 RESID 27 (R): CA 53.261 53.261 54.247 -0.986 RESID 27 (R): CB 31.488 31.488 29.677 1.811 RESID 27 (R): H 8.009 8.009 8.456 -0.447 RESID 28 (P): HA 4.688 4.688 4.479 0.209 RESID 28 (P): C 176.219 176.219 176.220 -0.001 RESID 28 (P): CA 62.818 62.818 64.209 -1.391 RESID 28 (P): CB 34.074 34.074 32.049 2.025 RESID 29 (S): N 117.944 117.944 112.448 5.496 RESID 29 (S): HA 4.339 4.339 4.573 -0.234 RESID 29 (S): C 174.530 174.530 173.480 1.050 RESID 29 (S): CA 60.322 60.322 57.539 2.783 RESID 29 (S): CB 63.372 63.372 64.255 -0.883 RESID 29 (S): H 8.640 8.640 7.882 0.758 RESID 30 (V): N 121.195 121.195 126.635 -5.440 RESID 30 (V): HA 4.444 4.444 4.082 0.362 RESID 30 (V): C 174.884 174.884 175.449 -0.565 RESID 30 (V): CA 60.616 60.616 62.425 -1.809 RESID 30 (V): CB 33.629 33.629 31.207 2.422 RESID 30 (V): H 8.336 8.336 8.931 -0.595 RESID 31 (Q): N 124.366 124.366 128.031 -3.665 RESID 31 (Q): HA 4.550 4.550 4.237 0.313 RESID 31 (Q): C 174.483 174.483 174.750 -0.267 RESID 31 (Q): CA 55.362 55.362 55.754 -0.392 RESID 31 (Q): CB 29.747 29.747 28.978 0.769 RESID 31 (Q): H 8.661 8.661 8.234 0.427 RESID 32 (Y): N 119.240 119.240 119.873 -0.633 RESID 32 (Y): HA 5.773 5.773 5.674 0.099 RESID 32 (Y): C 173.869 173.869 174.854 -0.985 RESID 32 (Y): CA 55.533 55.533 55.314 0.219 RESID 32 (Y): CB 42.044 42.044 41.438 0.606 RESID 32 (Y): H 8.098 8.098 7.973 0.125 RESID 33 (T): N 113.095 113.095 118.499 -5.404 RESID 33 (T): HA 4.556 4.556 4.638 -0.082 RESID 33 (T): C 173.095 173.095 173.384 -0.289 RESID 33 (T): CA 60.711 60.711 61.682 -0.971 RESID 33 (T): CB 71.828 71.828 70.922 0.906 RESID 33 (T): H 8.741 8.741 8.573 0.168 RESID 34 (E): N 126.281 126.281 128.664 -2.383 RESID 34 (E): HA 5.520 5.520 4.832 0.688 RESID 34 (E): C 175.017 175.017 175.860 -0.843 RESID 34 (E): CA 54.673 54.673 55.703 -1.030 RESID 34 (E): CB 31.618 31.618 30.345 1.273 RESID 34 (E): H 9.205 9.205 8.879 0.326 RESID 35 (T): N 117.827 117.827 124.322 -6.495 RESID 35 (T): HA 4.713 4.713 4.672 0.041 RESID 35 (T): C 172.908 172.908 173.113 -0.205 RESID 35 (T): CA 60.514 60.514 61.939 -1.425 RESID 35 (T): CB 71.081 71.081 71.849 -0.768 RESID 35 (T): H 8.866 8.866 8.526 0.340 RESID 36 (T): N 117.798 117.798 123.652 -5.854 RESID 36 (T): HA 4.980 4.980 4.176 0.804 RESID 36 (T): C 173.869 173.869 173.709 0.160 RESID 36 (T): CA 61.482 61.482 63.874 -2.392 RESID 36 (T): CB 69.884 69.884 69.161 0.723 RESID 36 (T): H 8.454 8.454 8.611 -0.157 RESID 37 (R): N 125.152 125.152 128.739 -3.587 RESID 37 (R): HA 4.529 4.529 4.443 0.086 RESID 37 (R): C 176.085 176.085 175.874 0.211 RESID 37 (R): CA 55.281 55.281 54.388 0.893 RESID 37 (R): CB 31.988 31.988 29.888 2.100 RESID 37 (R): H 8.450 8.450 8.210 0.240 RESID 38 (N): N 124.576 124.576 121.826 2.750 RESID 38 (N): HA 4.408 4.408 4.443 -0.035 RESID 38 (N): C 175.017 175.017 175.068 -0.051 RESID 38 (N): CA 54.156 54.156 54.137 0.019 RESID 38 (N): CB 37.252 37.252 37.385 -0.133 RESID 38 (N): H 9.581 9.581 9.232 0.349 RESID 39 (G): N 103.892 103.892 102.200 1.692 RESID 39 (G): C 173.522 173.522 173.867 -0.345 RESID 39 (G): CA 45.159 45.159 44.827 0.332 RESID 39 (G): H 8.607 8.607 8.271 0.336 RESID 40 (R): N 120.550 120.550 123.895 -3.345 RESID 40 (R): HA 4.625 4.625 4.347 0.278 RESID 40 (R): C 175.071 175.071 175.975 -0.904 RESID 40 (R): CA 55.235 55.235 54.911 0.324 RESID 40 (R): CB 31.466 31.466 30.212 1.254 RESID 40 (R): H 7.794 7.794 7.958 -0.164 RESID 41 (R): N 124.986 124.986 126.323 -1.337 RESID 41 (R): HA 4.650 4.650 4.087 0.563 RESID 41 (R): C 175.071 175.071 175.485 -0.414 RESID 41 (R): CA 55.761 55.761 56.244 -0.483 RESID 41 (R): CB 30.487 30.487 28.823 1.664 RESID 41 (R): H 8.670 8.670 8.122 0.548 RESID 42 (Q): N 121.577 121.577 123.383 -1.806 RESID 42 (Q): HA 5.292 5.292 4.585 0.707 RESID 42 (Q): C 174.163 174.163 174.259 -0.096 RESID 42 (Q): CA 53.814 53.814 53.683 0.131 RESID 42 (Q): CB 32.463 32.463 30.288 2.175 RESID 42 (Q): H 8.798 8.798 8.709 0.089 RESID 43 (L): N 125.904 125.904 128.729 -2.825 RESID 43 (L): HA 5.338 5.338 4.941 0.397 RESID 43 (L): C 175.525 175.525 176.212 -0.687 RESID 43 (L): CA 53.275 53.275 53.857 -0.582 RESID 43 (L): CB 46.125 46.125 43.467 2.658 RESID 43 (L): H 9.067 9.067 8.344 0.723 RESID 44 (T): N 119.669 119.669 126.017 -6.348 RESID 44 (T): HA 5.247 5.247 5.036 0.211 RESID 44 (T): C 173.843 173.843 174.061 -0.218 RESID 44 (T): CA 61.850 61.850 62.531 -0.681 RESID 44 (T): CB 69.934 69.934 68.941 0.993 RESID 44 (T): H 8.863 8.863 8.890 -0.027 RESID 45 (I): N 128.542 128.542 129.208 -0.666 RESID 45 (I): HA 4.773 4.773 4.767 0.006 RESID 45 (I): C 174.323 174.323 175.141 -0.818 RESID 45 (I): CA 60.209 60.209 60.332 -0.123 RESID 45 (I): CB 41.435 41.435 38.796 2.639 RESID 45 (I): H 9.473 9.473 9.047 0.426 RESID 46 (R): N 125.510 125.510 128.560 -3.050 RESID 46 (R): HA 5.504 5.504 5.195 0.309 RESID 46 (R): C 175.231 175.231 175.227 0.004 RESID 46 (R): CA 54.470 54.470 55.342 -0.872 RESID 46 (R): CB 33.049 33.049 31.521 1.528 RESID 46 (R): H 8.834 8.834 8.604 0.230 RESID 47 (S): N 113.644 113.644 116.568 -2.924 RESID 47 (S): HA 4.785 4.785 5.007 -0.222 RESID 47 (S): C 173.442 173.442 174.873 -1.431 RESID 47 (S): CA 57.876 57.876 55.533 2.343 RESID 47 (S): CB 65.013 65.013 65.953 -0.940 RESID 47 (S): H 8.538 8.538 8.427 0.111 RESID 48 (N): N 124.083 124.083 122.497 1.586 RESID 48 (N): HA 5.499 5.499 4.795 0.704 RESID 48 (N): C 174.430 174.430 175.921 -1.491 RESID 48 (N): CA 53.083 53.083 55.117 -2.034 RESID 48 (N): CB 39.001 39.001 39.570 -0.569 RESID 48 (N): H 8.956 8.956 8.822 0.134 RESID 49 (D): N 121.236 121.236 116.580 4.656 RESID 49 (D): HA 4.960 4.960 4.672 0.288 RESID 49 (D): C 174.777 174.777 175.461 -0.684 RESID 49 (D): CA 52.535 52.535 52.704 -0.169 RESID 49 (D): CB 42.745 42.745 43.094 -0.349 RESID 49 (D): H 8.547 8.547 7.528 1.019 RESID 50 (K): N 128.272 128.272 120.809 7.463 RESID 50 (K): HA 2.878 2.878 3.277 -0.399 RESID 50 (K): C 177.047 177.047 178.186 -1.139 RESID 50 (K): CA 58.544 58.544 59.209 -0.665 RESID 50 (K): CB 31.967 31.967 32.063 -0.096 RESID 50 (K): H 8.684 8.684 7.985 0.699 RESID 51 (N): N 114.771 114.771 116.251 -1.480 RESID 51 (N): HA 4.287 4.287 4.336 -0.049 RESID 51 (N): C 177.928 177.928 177.056 0.872 RESID 51 (N): CA 56.083 56.083 56.486 -0.403 RESID 51 (N): CB 37.575 37.575 38.443 -0.868 RESID 51 (N): H 8.042 8.042 8.098 -0.056 RESID 52 (E): N 121.020 121.020 121.240 -0.220 RESID 52 (E): HA 4.006 4.006 4.040 -0.034 RESID 52 (E): C 177.581 177.581 178.268 -0.687 RESID 52 (E): CA 58.916 58.916 59.132 -0.216 RESID 52 (E): CB 28.434 28.434 29.606 -1.172 RESID 52 (E): H 7.609 7.609 7.750 -0.141 RESID 53 (V): N 119.048 119.048 119.322 -0.274 RESID 53 (V): HA 3.328 3.328 3.702 -0.374 RESID 53 (V): C 176.860 176.860 177.272 -0.412 RESID 53 (V): CA 66.555 66.555 65.277 1.278 RESID 53 (V): CB 30.760 30.760 31.887 -1.127 RESID 53 (V): H 7.679 7.679 7.737 -0.058 RESID 54 (D): N 118.766 118.766 120.125 -1.359 RESID 54 (D): HA 4.250 4.250 4.376 -0.126 RESID 54 (D): C 178.969 178.969 177.892 1.077 RESID 54 (D): CA 57.245 57.245 57.177 0.068 RESID 54 (D): CB 39.258 39.258 40.799 -1.541 RESID 54 (D): H 8.153 8.153 8.180 -0.027 RESID 55 (R): N 120.845 120.845 119.235 1.610 RESID 55 (R): HA 4.060 4.060 4.362 -0.302 RESID 55 (R): C 179.263 179.263 178.411 0.852 RESID 55 (R): CA 59.357 59.357 58.082 1.275 RESID 55 (R): CB 29.778 29.778 29.802 -0.024 RESID 55 (R): H 7.675 7.675 7.516 0.159 RESID 56 (I): N 121.195 121.195 118.966 2.229 RESID 56 (I): HA 3.621 3.621 3.850 -0.229 RESID 56 (I): C 177.794 177.794 177.337 0.457 RESID 56 (I): CA 64.787 64.787 64.307 0.480 RESID 56 (I): CB 37.398 37.398 37.965 -0.567 RESID 56 (I): H 8.302 8.302 7.291 1.011 RESID 57 (L): N 119.554 119.554 120.908 -1.354 RESID 57 (L): HA 3.823 3.823 3.899 -0.076 RESID 57 (L): C 178.969 178.969 178.583 0.386 RESID 57 (L): CA 58.403 58.403 58.182 0.221 RESID 57 (L): CB 41.141 41.141 41.940 -0.799 RESID 57 (L): H 8.555 8.555 7.938 0.617 RESID 58 (E): N 117.828 117.828 118.193 -0.365 RESID 58 (E): HA 4.035 4.035 3.940 0.095 RESID 58 (E): C 178.515 178.515 178.216 0.299 RESID 58 (E): CA 59.113 59.113 59.343 -0.230 RESID 58 (E): CB 28.489 28.489 28.939 -0.450 RESID 58 (E): H 7.693 7.693 8.278 -0.585 RESID 59 (E): N 119.258 119.258 120.498 -1.240 RESID 59 (E): HA 4.038 4.038 4.094 -0.056 RESID 59 (E): C 179.076 179.076 178.781 0.295 RESID 59 (E): CA 58.896 58.896 58.517 0.379 RESID 59 (E): CB 28.622 28.622 29.983 -1.361 RESID 59 (E): H 7.818 7.818 7.573 0.245 RESID 60 (V): N 119.251 119.251 119.623 -0.372 RESID 60 (V): HA 3.454 3.454 3.622 -0.168 RESID 60 (V): C 177.153 177.153 177.406 -0.253 RESID 60 (V): CA 66.286 66.286 66.327 -0.041 RESID 60 (V): CB 31.310 31.310 31.838 -0.528 RESID 60 (V): H 8.648 8.648 8.153 0.495 RESID 61 (R): N 117.466 117.466 117.696 -0.230 RESID 61 (R): HA 4.043 4.043 4.086 -0.043 RESID 61 (R): C 177.821 177.821 178.165 -0.344 RESID 61 (R): CA 58.917 58.917 58.531 0.386 RESID 61 (R): CB 29.625 29.625 29.408 0.217 RESID 61 (R): H 7.976 7.976 7.666 0.310 RESID 62 (R): N 115.261 115.261 117.702 -2.441 RESID 62 (R): HA 4.139 4.139 4.224 -0.085 RESID 62 (R): C 177.848 177.848 178.447 -0.599 RESID 62 (R): CA 57.864 57.864 57.813 0.051 RESID 62 (R): CB 30.623 30.623 29.787 0.836 RESID 62 (R): H 7.551 7.551 7.409 0.142 RESID 63 (K): N 116.374 116.374 116.957 -0.583 RESID 63 (K): HA 4.371 4.371 4.277 0.094 RESID 63 (K): C 176.860 176.860 177.627 -0.767 RESID 63 (K): CA 56.561 56.561 57.619 -1.058 RESID 63 (K): CB 33.477 33.477 33.510 -0.033 RESID 63 (K): H 8.019 8.019 8.278 -0.259 RESID 64 (V): N 118.101 118.101 112.706 5.395 RESID 64 (V): HA 4.564 4.564 4.767 -0.203 RESID 64 (V): CA 60.821 60.821 58.580 2.241 RESID 64 (V): CB 31.433 31.433 31.518 -0.085 RESID 64 (V): H 8.476 8.476 7.683 0.793 RESID 65 (P): HA 4.462 4.462 4.358 0.104 RESID 65 (P): C 177.554 177.554 178.049 -0.495 RESID 65 (P): CA 64.415 64.415 64.844 -0.429 RESID 65 (P): CB 31.967 31.967 31.951 0.016 RESID 66 (N): N 114.861 114.861 117.022 -2.161 RESID 66 (N): HA 4.763 4.763 4.634 0.129 RESID 66 (N): C 175.525 175.525 175.058 0.467 RESID 66 (N): CA 53.153 53.153 53.936 -0.783 RESID 66 (N): CB 38.075 38.075 38.104 -0.029 RESID 66 (N): H 8.587 8.587 8.368 0.219 RESID 67 (A): N 122.886 122.886 122.741 0.145 RESID 67 (A): HA 4.388 4.388 4.579 -0.191 RESID 67 (A): C 177.340 177.340 176.991 0.349 RESID 67 (A): CA 52.729 52.729 51.578 1.151 RESID 67 (A): CB 18.573 18.573 20.200 -1.627 RESID 67 (A): H 7.888 7.888 7.427 0.461 RESID 68 (R): N 121.922 121.922 123.290 -1.368 RESID 68 (R): HA 4.633 4.633 4.417 0.216 RESID 68 (R): C 174.964 174.964 175.094 -0.130 RESID 68 (R): CA 55.338 55.338 55.073 0.265 RESID 68 (R): CB 30.958 30.958 29.959 0.999 RESID 68 (R): H 8.459 8.459 8.376 0.083 RESID 69 (V): N 123.012 123.012 127.109 -4.097 RESID 69 (V): HA 5.020 5.020 4.424 0.596 RESID 69 (V): C 175.498 175.498 175.823 -0.325 RESID 69 (V): CA 61.025 61.025 62.152 -1.127 RESID 69 (V): CB 34.327 34.327 32.763 1.564 RESID 69 (V): H 8.498 8.498 8.363 0.135 RESID 70 (R): N 125.842 125.842 129.356 -3.514 RESID 70 (R): HA 4.766 4.766 4.662 0.104 RESID 70 (R): C 174.724 174.724 174.704 0.020 RESID 70 (R): CA 55.000 55.000 54.911 0.089 RESID 70 (R): CB 32.900 32.900 33.191 -0.291 RESID 70 (R): H 9.037 9.037 8.215 0.822 RESID 71 (E): N 126.956 126.956 128.458 -1.502 RESID 71 (E): HA 5.378 5.378 4.576 0.802 RESID 71 (E): C 175.098 175.098 175.806 -0.708 RESID 71 (E): CA 54.704 54.704 56.436 -1.732 RESID 71 (E): CB 30.803 30.803 30.567 0.236 RESID 71 (E): H 9.178 9.178 8.790 0.388 RESID 72 (T): N 117.998 117.998 118.710 -0.712 RESID 72 (T): HA 4.670 4.670 4.642 0.028 RESID 72 (T): C 172.561 172.561 174.017 -1.456 RESID 72 (T): CA 60.856 60.856 60.940 -0.083 RESID 72 (T): CB 71.578 71.578 70.398 1.180 RESID 72 (T): H 9.028 9.028 8.677 0.351 RESID 73 (E): N 123.883 123.883 127.638 -3.755 RESID 73 (E): HA 4.550 4.550 4.332 0.218 RESID 73 (E): C 176.432 176.432 176.646 -0.214 RESID 73 (E): CA 55.219 55.219 56.260 -1.041 RESID 73 (E): CB 30.529 30.529 29.060 1.469 RESID 73 (E): H 8.549 8.549 8.774 -0.225 RESID 74 (T): N 117.513 117.513 117.426 0.087 RESID 74 (T): HA 4.309 4.309 4.216 0.093 RESID 74 (T): C 174.911 174.911 173.898 1.013 RESID 74 (T): CA 61.789 61.789 61.814 -0.025 RESID 74 (T): CB 69.590 69.590 68.166 1.424 RESID 74 (T): H 8.427 8.427 8.373 0.054 RESID 75 (G): N 111.048 111.048 115.114 -4.066 RESID 75 (G): C 174.270 174.270 174.276 -0.006 RESID 75 (G): CA 45.142 45.142 45.145 -0.003 RESID 75 (G): H 8.400 8.400 7.614 0.786 RESID 76 (S): N 115.611 115.611 121.752 -6.141 RESID 76 (S): HA 4.369 4.369 4.416 -0.047 RESID 76 (S): C 174.831 174.831 175.029 -0.198 RESID 76 (S): CA 58.402 58.402 57.071 1.331 RESID 76 (S): CB 63.701 63.701 61.604 2.097 RESID 76 (S): H 8.249 8.249 8.674 -0.425 RESID 77 (L): N 123.994 123.994 119.818 4.176 RESID 77 (L): HA 4.281 4.281 3.909 0.372 RESID 77 (L): C 177.314 177.314 176.013 1.301 RESID 77 (L): CA 55.022 55.022 55.370 -0.348 RESID 77 (L): CB 41.943 41.943 40.008 1.935 RESID 77 (L): H 8.310 8.310 7.651 0.659 RESID 78 (E): N 120.798 120.798 119.415 1.383 RESID 78 (E): HA 4.150 4.150 3.934 0.216 RESID 78 (E): C 176.192 176.192 175.743 0.449 RESID 78 (E): CA 56.511 56.511 57.142 -0.631 RESID 78 (E): CB 29.801 29.801 30.236 -0.435 RESID 78 (E): H 8.202 8.202 8.081 0.121 RESID 79 (H): N 118.993 118.993 124.967 -5.974 RESID 79 (H): HA 4.650 4.650 4.881 -0.231 RESID 79 (H): C 174.163 174.163 174.877 -0.714 RESID 79 (H): CA 55.352 55.352 54.606 0.746 RESID 79 (H): CB 28.694 28.694 30.031 -1.337 RESID 79 (H): H 8.492 8.492 8.274 0.218 RESID 80 (H): N 119.027 119.027 124.514 -5.487 RESID 80 (H): HA 4.652 4.652 4.652 0.000 RESID 80 (H): C 174.136 174.136 174.543 -0.407 RESID 80 (H): CA 55.057 55.057 55.805 -0.748 RESID 80 (H): CB 28.548 28.548 30.936 -2.388 RESID 80 (H): H 8.545 8.545 8.835 -0.290 RESID 81 (H): N 119.621 119.621 119.469 0.152 RESID 81 (H): HA 4.671 4.671 4.813 -0.142 RESID 81 (H): C 174.163 174.163 174.715 -0.552 RESID 81 (H): CA 55.163 55.163 54.852 0.311 RESID 81 (H): CB 28.669 28.669 31.124 -2.455 RESID 81 (H): H 8.665 8.665 8.440 0.225 RESID 82 (H): N 120.375 120.375 118.056 2.319 RESID 82 (H): HA 4.687 4.687 4.793 -0.106 RESID 82 (H): C 173.896 173.896 174.632 -0.736 RESID 82 (H): CA 55.182 55.182 55.347 -0.165 RESID 82 (H): CB 28.792 28.792 31.355 -2.563 RESID 82 (H): H 8.703 8.703 8.331 0.372 RESID 83 (H): N 120.673 120.673 117.682 2.991 RESID 83 (H): HA 4.680 4.680 4.729 -0.049 RESID 83 (H): C 173.442 173.442 175.070 -1.628 RESID 83 (H): CA 55.314 55.314 55.573 -0.259 RESID 83 (H): CB 28.703 28.703 30.395 -1.692 RESID 83 (H): H 8.597 8.597 8.420 0.177 N HA C CA CB H RESID 3 (Q): -2.483 0.453 -2.305 0.547 1.040 0.073 RESID 4 (W): -3.489 0.455 -0.147 0.740 2.626 0.232 RESID 5 (Q): -3.831 0.124 0.254 -0.227 0.512 0.667 RESID 6 (I): -4.952 0.152 -1.114 -0.897 1.693 0.717 RESID 7 (K): -0.997 0.393 -0.601 0.001 1.189 0.315 RESID 8 (I): -3.132 0.271 -1.487 -0.446 2.905 0.699 RESID 9 (Y): -4.717 0.358 -0.033 -0.661 1.876 -0.124 RESID 10 (S): -3.631 -0.271 -0.221 1.029 -0.037 -0.349 RESID 11 (E): -0.869 0.430 -1.589 -1.318 -0.344 -0.100 RESID 12 (N): -3.597 0.100 ----- 2.253 0.786 -0.156 RESID 13 (E): ----- 0.244 ----- -0.294 -0.536 ----- RESID 14 (R): ----- -0.022 ----- 0.083 1.511 ----- RESID 15 (E): ----- -0.035 -0.454 -0.679 0.226 -1.128 RESID 16 (F): 0.843 -0.145 -0.346 0.577 -0.597 0.280 RESID 17 (R): -1.761 -0.071 0.628 0.424 0.012 0.222 RESID 18 (E): 0.102 0.041 0.006 -0.081 -0.118 0.183 RESID 19 (L): 2.007 -0.163 -1.311 1.244 0.301 0.680 RESID 20 (I): -0.039 0.011 -0.816 -0.553 -0.337 0.918 RESID 21 (E): 0.003 -0.063 -0.189 0.186 -1.097 -0.040 RESID 22 (R): -1.871 0.020 0.805 0.036 -0.557 0.003 RESID 23 (L): 0.584 -0.198 1.778 0.151 -0.642 0.351 RESID 24 (E): 2.038 0.044 -0.629 0.014 -0.613 0.705 RESID 25 (E): -1.847 -0.010 -0.773 -0.412 -0.645 -0.186 RESID 26 (E): -2.319 -0.218 -0.241 0.242 -0.877 -0.164 RESID 27 (R): -3.461 -0.043 ----- -0.986 1.811 -0.447 RESID 28 (P): ----- 0.209 -0.001 -1.391 2.025 ----- RESID 29 (S): 5.496 -0.234 1.050 2.783 -0.883 0.758 RESID 30 (V): -5.440 0.362 -0.565 -1.809 2.422 -0.595 RESID 31 (Q): -3.665 0.313 -0.267 -0.392 0.769 0.427 RESID 32 (Y): -0.633 0.099 -0.985 0.219 0.606 0.125 RESID 33 (T): -5.404 -0.082 -0.289 -0.971 0.906 0.168 RESID 34 (E): -2.383 0.688 -0.843 -1.030 1.273 0.326 RESID 35 (T): -6.495 0.041 -0.205 -1.425 -0.768 0.340 RESID 36 (T): -5.854 0.804 0.160 -2.392 0.723 -0.157 RESID 37 (R): -3.587 0.086 0.211 0.893 2.100 0.240 RESID 38 (N): 2.750 -0.035 -0.051 0.019 -0.133 0.349 RESID 39 (G): 1.692 ----- -0.345 0.332 ----- 0.336 RESID 40 (R): -3.345 0.278 -0.904 0.324 1.254 -0.164 RESID 41 (R): -1.337 0.563 -0.414 -0.483 1.664 0.548 RESID 42 (Q): -1.806 0.707 -0.096 0.131 2.175 0.089 RESID 43 (L): -2.825 0.397 -0.687 -0.582 2.658 0.723 RESID 44 (T): -6.348 0.211 -0.218 -0.681 0.993 -0.027 RESID 45 (I): -0.666 0.006 -0.818 -0.123 2.639 0.426 RESID 46 (R): -3.050 0.309 0.004 -0.872 1.528 0.230 RESID 47 (S): -2.924 -0.222 -1.431 2.343 -0.940 0.111 RESID 48 (N): 1.586 0.704 -1.491 -2.034 -0.569 0.134 RESID 49 (D): 4.656 0.288 -0.684 -0.169 -0.349 1.019 RESID 50 (K): 7.463 -0.399 -1.139 -0.665 -0.096 0.699 RESID 51 (N): -1.480 -0.049 0.872 -0.403 -0.868 -0.056 RESID 52 (E): -0.220 -0.034 -0.687 -0.216 -1.172 -0.141 RESID 53 (V): -0.274 -0.374 -0.412 1.278 -1.127 -0.058 RESID 54 (D): -1.359 -0.126 1.077 0.068 -1.541 -0.027 RESID 55 (R): 1.610 -0.302 0.852 1.275 -0.024 0.159 RESID 56 (I): 2.229 -0.229 0.457 0.480 -0.567 1.011 RESID 57 (L): -1.354 -0.076 0.386 0.221 -0.799 0.617 RESID 58 (E): -0.365 0.095 0.299 -0.230 -0.450 -0.585 RESID 59 (E): -1.240 -0.056 0.295 0.379 -1.361 0.245 RESID 60 (V): -0.372 -0.168 -0.253 -0.041 -0.528 0.495 RESID 61 (R): -0.230 -0.043 -0.344 0.386 0.217 0.310 RESID 62 (R): -2.441 -0.085 -0.599 0.051 0.836 0.142 RESID 63 (K): -0.583 0.094 -0.767 -1.058 -0.033 -0.259 RESID 64 (V): 5.395 -0.203 ----- 2.241 -0.085 0.793 RESID 65 (P): ----- 0.104 -0.495 -0.429 0.016 ----- RESID 66 (N): -2.161 0.129 0.467 -0.783 -0.029 0.219 RESID 67 (A): 0.145 -0.191 0.349 1.151 -1.627 0.461 RESID 68 (R): -1.368 0.216 -0.130 0.265 0.999 0.083 RESID 69 (V): -4.097 0.596 -0.325 -1.127 1.564 0.135 RESID 70 (R): -3.514 0.104 0.020 0.089 -0.291 0.822 RESID 71 (E): -1.502 0.802 -0.708 -1.732 0.236 0.388 RESID 72 (T): -0.712 0.028 -1.456 -0.083 1.180 0.351 RESID 73 (E): -3.755 0.218 -0.214 -1.041 1.469 -0.225 RESID 74 (T): 0.087 0.093 1.013 -0.025 1.424 0.054 RESID 75 (G): -4.066 ----- -0.006 -0.003 ----- 0.786 RESID 76 (S): -6.141 -0.047 -0.198 1.331 2.097 -0.425 RESID 77 (L): 4.176 0.372 1.301 -0.348 1.935 0.659 RESID 78 (E): 1.383 0.216 0.449 -0.631 -0.435 0.121 RESID 79 (H): -5.974 -0.231 -0.714 0.746 -1.337 0.218 RESID 80 (H): -5.487 0.000 -0.407 -0.748 -2.388 -0.290 RESID 81 (H): 0.152 -0.142 -0.552 0.311 -2.455 0.225 RESID 82 (H): 2.319 -0.106 -0.736 -0.165 -2.563 0.372 RESID 83 (H): 2.991 -0.049 -1.628 -0.259 -1.692 0.177 DATA CS_STAT_INFO N RMS: 3.208 ppm Count: 76 Average Difference: 1.286 +/- 2.959 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 79 Average Difference: -0.095 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.880 ppm Count: 77 Average Difference: 0.326 +/- 0.822 ppm DATA CS_STAT_INFO CA RMS: 0.971 ppm Count: 82 Average Difference: 0.103 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 79 Average Difference: -0.262 +/- 1.292 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 77 Average Difference: -0.211 +/- 0.399 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): C 168.636 168.636 172.260 -3.624 RESID 2 (G): CA 42.933 42.933 44.896 -1.963 RESID 3 (Q): N 118.136 118.136 120.662 -2.526 RESID 3 (Q): HA 4.603 4.603 3.878 0.725 RESID 3 (Q): C 173.682 173.682 175.408 -1.726 RESID 3 (Q): CA 55.895 55.895 55.702 0.193 RESID 3 (Q): CB 31.096 31.096 29.913 1.183 RESID 3 (Q): H 7.989 7.989 8.140 -0.151 RESID 4 (W): N 124.214 124.214 125.260 -1.046 RESID 4 (W): HA 5.145 5.145 5.062 0.083 RESID 4 (W): C 175.151 175.151 176.167 -1.016 RESID 4 (W): CA 58.000 58.000 56.202 1.798 RESID 4 (W): CB 32.615 32.615 30.741 1.874 RESID 4 (W): H 8.964 8.964 8.459 0.505 RESID 5 (Q): N 120.419 120.419 121.901 -1.482 RESID 5 (Q): HA 5.576 5.576 5.489 0.087 RESID 5 (Q): C 174.670 174.670 174.421 0.249 RESID 5 (Q): CA 53.964 53.964 54.716 -0.752 RESID 5 (Q): CB 32.615 32.615 32.611 0.004 RESID 5 (Q): H 9.100 9.100 8.788 0.312 RESID 6 (I): N 123.595 123.595 129.295 -5.700 RESID 6 (I): HA 4.873 4.873 4.608 0.265 RESID 6 (I): C 174.190 174.190 175.156 -0.966 RESID 6 (I): CA 59.648 59.648 60.603 -0.955 RESID 6 (I): CB 41.291 41.291 38.559 2.732 RESID 6 (I): H 9.324 9.324 8.621 0.703 RESID 7 (K): N 126.672 126.672 128.980 -2.308 RESID 7 (K): HA 5.344 5.344 4.892 0.452 RESID 7 (K): C 175.017 175.017 175.541 -0.524 RESID 7 (K): CA 54.964 54.964 55.047 -0.083 RESID 7 (K): CB 35.036 35.036 33.271 1.765 RESID 7 (K): H 8.856 8.856 8.797 0.059 RESID 8 (I): N 122.466 122.466 125.879 -3.413 RESID 8 (I): HA 4.910 4.910 4.230 0.680 RESID 8 (I): C 174.430 174.430 175.250 -0.820 RESID 8 (I): CA 59.979 59.979 60.707 -0.728 RESID 8 (I): CB 41.386 41.386 37.901 3.485 RESID 8 (I): H 8.934 8.934 8.356 0.578 RESID 9 (Y): N 125.263 125.263 130.541 -5.278 RESID 9 (Y): HA 5.275 5.275 4.588 0.687 RESID 9 (Y): C 175.390 175.390 174.881 0.509 RESID 9 (Y): CA 56.600 56.600 58.072 -1.472 RESID 9 (Y): CB 40.120 40.120 38.269 1.851 RESID 9 (Y): H 9.000 9.000 8.931 0.069 RESID 10 (S): N 115.822 115.822 117.324 -1.502 RESID 10 (S): HA 4.636 4.636 4.943 -0.307 RESID 10 (S): C 174.083 174.083 174.755 -0.672 RESID 10 (S): CA 57.986 57.986 55.868 2.118 RESID 10 (S): CB 64.962 64.962 66.358 -1.396 RESID 10 (S): H 8.206 8.206 8.534 -0.328 RESID 11 (E): N 123.684 123.684 123.566 0.118 RESID 11 (E): HA 4.461 4.461 4.110 0.351 RESID 11 (E): C 175.284 175.284 176.605 -1.321 RESID 11 (E): CA 56.717 56.717 58.196 -1.479 RESID 11 (E): CB 29.811 29.811 29.760 0.051 RESID 11 (E): H 8.812 8.812 8.743 0.069 RESID 12 (N): N 115.576 115.576 118.207 -2.631 RESID 12 (N): HA 4.791 4.791 4.676 0.115 RESID 12 (N): CA 55.000 55.000 53.073 1.927 RESID 12 (N): CB 39.441 39.441 38.926 0.515 RESID 12 (N): H 8.075 8.075 8.280 -0.205 RESID 13 (E): HA 4.253 4.253 3.994 0.259 RESID 13 (E): CA 59.000 59.000 59.411 -0.411 RESID 13 (E): CB 29.000 29.000 29.617 -0.617 RESID 14 (R): HA 4.028 4.028 4.031 -0.003 RESID 14 (R): CA 59.237 59.237 59.050 0.187 RESID 14 (R): CB 31.000 31.000 29.888 1.112 RESID 15 (E): HA 4.048 4.048 4.223 -0.175 RESID 15 (E): C 178.355 178.355 178.995 -0.640 RESID 15 (E): CA 59.348 59.348 59.993 -0.645 RESID 15 (E): CB 29.169 29.169 29.186 -0.017 RESID 15 (E): H 7.705 7.705 8.132 -0.427 RESID 16 (F): N 119.437 119.437 120.112 -0.675 RESID 16 (F): HA 4.254 4.254 4.285 -0.031 RESID 16 (F): C 176.726 176.726 177.320 -0.594 RESID 16 (F): CA 60.663 60.663 60.568 0.095 RESID 16 (F): CB 38.889 38.889 39.366 -0.477 RESID 16 (F): H 8.053 8.053 8.072 -0.019 RESID 17 (R): N 117.585 117.585 118.977 -1.392 RESID 17 (R): HA 3.853 3.853 3.935 -0.082 RESID 17 (R): C 179.156 179.156 178.600 0.556 RESID 17 (R): CA 59.149 59.149 58.765 0.384 RESID 17 (R): CB 29.334 29.334 29.301 0.033 RESID 17 (R): H 8.247 8.247 8.409 -0.162 RESID 18 (E): N 118.621 118.621 119.771 -1.150 RESID 18 (E): HA 4.018 4.018 3.989 0.029 RESID 18 (E): C 178.809 178.809 179.160 -0.351 RESID 18 (E): CA 59.149 59.149 59.305 -0.156 RESID 18 (E): CB 28.737 28.737 29.215 -0.478 RESID 18 (E): H 8.031 8.031 7.853 0.178 RESID 19 (L): N 121.020 121.020 119.709 1.311 RESID 19 (L): HA 3.883 3.883 3.997 -0.114 RESID 19 (L): C 177.874 177.874 178.852 -0.978 RESID 19 (L): CA 57.939 57.939 57.252 0.687 RESID 19 (L): CB 41.139 41.139 40.880 0.259 RESID 19 (L): H 7.986 7.986 7.265 0.721 RESID 20 (I): N 118.908 118.908 119.534 -0.626 RESID 20 (I): HA 3.083 3.083 2.998 0.085 RESID 20 (I): C 177.447 177.447 178.058 -0.611 RESID 20 (I): CA 64.891 64.891 65.576 -0.685 RESID 20 (I): CB 36.866 36.866 37.377 -0.511 RESID 20 (I): H 8.007 8.007 7.304 0.703 RESID 21 (E): N 117.787 117.787 119.181 -1.394 RESID 21 (E): HA 3.933 3.933 4.197 -0.264 RESID 21 (E): C 178.969 178.969 179.542 -0.573 RESID 21 (E): CA 59.098 59.098 59.006 0.092 RESID 21 (E): CB 28.250 28.250 29.431 -1.181 RESID 21 (E): H 7.747 7.747 8.058 -0.311 RESID 22 (R): N 117.258 117.258 118.354 -1.096 RESID 22 (R): HA 4.125 4.125 4.048 0.077 RESID 22 (R): C 179.556 179.556 178.829 0.727 RESID 22 (R): CA 57.709 57.709 57.830 -0.121 RESID 22 (R): CB 29.283 29.283 29.817 -0.534 RESID 22 (R): H 7.579 7.579 7.547 0.032 RESID 23 (L): N 120.111 120.111 119.497 0.614 RESID 23 (L): HA 3.917 3.917 3.962 -0.045 RESID 23 (L): C 180.090 180.090 178.171 1.919 RESID 23 (L): CA 57.477 57.477 57.336 0.141 RESID 23 (L): CB 40.795 40.795 41.271 -0.476 RESID 23 (L): H 8.403 8.403 7.998 0.405 RESID 24 (E): N 117.996 117.996 116.614 1.382 RESID 24 (E): HA 4.165 4.165 4.182 -0.017 RESID 24 (E): C 177.874 177.874 177.878 -0.004 RESID 24 (E): CA 58.389 58.389 58.361 0.028 RESID 24 (E): CB 28.608 28.608 29.720 -1.112 RESID 24 (E): H 8.400 8.400 7.617 0.783 RESID 25 (E): N 115.852 115.852 116.165 -0.313 RESID 25 (E): HA 4.301 4.301 4.449 -0.148 RESID 25 (E): C 176.930 176.930 176.422 0.508 RESID 25 (E): CA 56.288 56.288 55.808 0.480 RESID 25 (E): CB 29.205 29.205 30.041 -0.836 RESID 25 (E): H 7.410 7.410 7.612 -0.202 RESID 26 (E): N 118.759 118.759 120.282 -1.523 RESID 26 (E): HA 4.235 4.235 4.309 -0.074 RESID 26 (E): C 175.792 175.792 176.602 -0.810 RESID 26 (E): CA 56.381 56.381 55.862 0.519 RESID 26 (E): CB 29.025 29.025 30.570 -1.545 RESID 26 (E): H 7.356 7.356 7.540 -0.184 RESID 27 (R): N 121.906 121.906 121.466 0.440 RESID 27 (R): HA 4.525 4.525 4.736 -0.211 RESID 27 (R): CA 53.261 53.261 53.164 0.097 RESID 27 (R): CB 31.488 31.488 29.430 2.058 RESID 27 (R): H 8.009 8.009 8.483 -0.474 RESID 28 (P): HA 4.688 4.688 4.384 0.304 RESID 28 (P): C 176.219 176.219 176.823 -0.604 RESID 28 (P): CA 62.818 62.818 64.671 -1.853 RESID 28 (P): CB 34.074 34.074 32.275 1.800 RESID 29 (S): N 117.944 117.944 111.165 6.779 RESID 29 (S): HA 4.339 4.339 4.627 -0.288 RESID 29 (S): C 174.530 174.530 173.501 1.029 RESID 29 (S): CA 60.322 60.322 58.180 2.142 RESID 29 (S): CB 63.372 63.372 63.446 -0.074 RESID 29 (S): H 8.640 8.640 8.047 0.593 RESID 30 (V): N 121.195 121.195 123.668 -2.473 RESID 30 (V): HA 4.444 4.444 4.084 0.360 RESID 30 (V): C 174.884 174.884 175.234 -0.350 RESID 30 (V): CA 60.616 60.616 62.830 -2.214 RESID 30 (V): CB 33.629 33.629 32.366 1.263 RESID 30 (V): H 8.336 8.336 8.425 -0.089 RESID 31 (Q): N 124.366 124.366 129.470 -5.104 RESID 31 (Q): HA 4.550 4.550 4.500 0.050 RESID 31 (Q): C 174.483 174.483 174.600 -0.117 RESID 31 (Q): CA 55.362 55.362 54.931 0.431 RESID 31 (Q): CB 29.747 29.747 29.436 0.311 RESID 31 (Q): H 8.661 8.661 8.688 -0.027 RESID 32 (Y): N 119.240 119.240 120.740 -1.500 RESID 32 (Y): HA 5.773 5.773 5.288 0.485 RESID 32 (Y): C 173.869 173.869 174.744 -0.875 RESID 32 (Y): CA 55.533 55.533 55.301 0.232 RESID 32 (Y): CB 42.044 42.044 41.274 0.770 RESID 32 (Y): H 8.098 8.098 8.121 -0.023 RESID 33 (T): N 113.095 113.095 118.878 -5.783 RESID 33 (T): HA 4.556 4.556 4.560 -0.004 RESID 33 (T): C 173.095 173.095 173.199 -0.104 RESID 33 (T): CA 60.711 60.711 61.423 -0.712 RESID 33 (T): CB 71.828 71.828 71.220 0.608 RESID 33 (T): H 8.741 8.741 8.517 0.224 RESID 34 (E): N 126.281 126.281 127.020 -0.739 RESID 34 (E): HA 5.520 5.520 4.703 0.817 RESID 34 (E): C 175.017 175.017 175.716 -0.699 RESID 34 (E): CA 54.673 54.673 55.952 -1.279 RESID 34 (E): CB 31.618 31.618 30.454 1.164 RESID 34 (E): H 9.205 9.205 8.772 0.433 RESID 35 (T): N 117.827 117.827 124.590 -6.763 RESID 35 (T): HA 4.713 4.713 4.643 0.070 RESID 35 (T): C 172.908 172.908 172.831 0.077 RESID 35 (T): CA 60.514 60.514 62.047 -1.533 RESID 35 (T): CB 71.081 71.081 72.066 -0.985 RESID 35 (T): H 8.866 8.866 8.641 0.225 RESID 36 (T): N 117.798 117.798 123.770 -5.972 RESID 36 (T): HA 4.980 4.980 4.905 0.075 RESID 36 (T): C 173.869 173.869 174.018 -0.149 RESID 36 (T): CA 61.482 61.482 62.238 -0.756 RESID 36 (T): CB 69.884 69.884 69.008 0.876 RESID 36 (T): H 8.454 8.454 8.729 -0.275 RESID 37 (R): N 125.152 125.152 127.043 -1.891 RESID 37 (R): HA 4.529 4.529 4.513 0.016 RESID 37 (R): C 176.085 176.085 175.125 0.960 RESID 37 (R): CA 55.281 55.281 54.028 1.253 RESID 37 (R): CB 31.988 31.988 30.454 1.534 RESID 37 (R): H 8.450 8.450 8.455 -0.005 RESID 38 (N): N 124.576 124.576 125.819 -1.243 RESID 38 (N): HA 4.408 4.408 4.410 -0.002 RESID 38 (N): C 175.017 175.017 175.113 -0.096 RESID 38 (N): CA 54.156 54.156 53.558 0.598 RESID 38 (N): CB 37.252 37.252 37.513 -0.261 RESID 38 (N): H 9.581 9.581 9.268 0.313 RESID 39 (G): N 103.892 103.892 103.566 0.326 RESID 39 (G): C 173.522 173.522 174.137 -0.615 RESID 39 (G): CA 45.159 45.159 45.131 0.028 RESID 39 (G): H 8.607 8.607 8.686 -0.079 RESID 40 (R): N 120.550 120.550 122.962 -2.412 RESID 40 (R): HA 4.625 4.625 4.229 0.396 RESID 40 (R): C 175.071 175.071 175.379 -0.308 RESID 40 (R): CA 55.235 55.235 55.800 -0.565 RESID 40 (R): CB 31.466 31.466 30.529 0.937 RESID 40 (R): H 7.794 7.794 7.565 0.229 RESID 41 (R): N 124.986 124.986 124.612 0.374 RESID 41 (R): HA 4.650 4.650 4.150 0.500 RESID 41 (R): C 175.071 175.071 175.381 -0.310 RESID 41 (R): CA 55.761 55.761 53.599 2.162 RESID 41 (R): CB 30.487 30.487 28.323 2.164 RESID 41 (R): H 8.670 8.670 8.282 0.388 RESID 42 (Q): N 121.577 121.577 122.610 -1.033 RESID 42 (Q): HA 5.292 5.292 5.243 0.049 RESID 42 (Q): C 174.163 174.163 174.153 0.010 RESID 42 (Q): CA 53.814 53.814 53.487 0.327 RESID 42 (Q): CB 32.463 32.463 31.612 0.851 RESID 42 (Q): H 8.798 8.798 8.820 -0.022 RESID 43 (L): N 125.904 125.904 127.972 -2.068 RESID 43 (L): HA 5.338 5.338 5.146 0.192 RESID 43 (L): C 175.525 175.525 176.188 -0.663 RESID 43 (L): CA 53.275 53.275 53.700 -0.424 RESID 43 (L): CB 46.125 46.125 43.597 2.528 RESID 43 (L): H 9.067 9.067 8.382 0.685 RESID 44 (T): N 119.669 119.669 125.409 -5.740 RESID 44 (T): HA 5.247 5.247 4.445 0.802 RESID 44 (T): C 173.843 173.843 173.770 0.073 RESID 44 (T): CA 61.850 61.850 63.009 -1.159 RESID 44 (T): CB 69.934 69.934 68.519 1.415 RESID 44 (T): H 8.863 8.863 8.979 -0.116 RESID 45 (I): N 128.542 128.542 128.769 -0.227 RESID 45 (I): HA 4.773 4.773 4.578 0.195 RESID 45 (I): C 174.323 174.323 174.756 -0.433 RESID 45 (I): CA 60.209 60.209 60.676 -0.467 RESID 45 (I): CB 41.435 41.435 39.845 1.590 RESID 45 (I): H 9.473 9.473 8.745 0.728 RESID 46 (R): N 125.510 125.510 126.068 -0.558 RESID 46 (R): HA 5.504 5.504 5.421 0.083 RESID 46 (R): C 175.231 175.231 175.102 0.129 RESID 46 (R): CA 54.470 54.470 54.697 -0.227 RESID 46 (R): CB 33.049 33.049 32.767 0.282 RESID 46 (R): H 8.834 8.834 8.821 0.013 RESID 47 (S): N 113.644 113.644 117.202 -3.558 RESID 47 (S): HA 4.785 4.785 4.858 -0.073 RESID 47 (S): C 173.442 173.442 174.931 -1.489 RESID 47 (S): CA 57.876 57.876 56.407 1.469 RESID 47 (S): CB 65.013 65.013 65.375 -0.362 RESID 47 (S): H 8.538 8.538 8.433 0.105 RESID 48 (N): N 124.083 124.083 124.642 -0.559 RESID 48 (N): HA 5.499 5.499 5.065 0.434 RESID 48 (N): C 174.430 174.430 174.918 -0.488 RESID 48 (N): CA 53.083 53.083 54.100 -1.017 RESID 48 (N): CB 39.001 39.001 40.037 -1.036 RESID 48 (N): H 8.956 8.956 9.011 -0.055 RESID 49 (D): N 121.236 121.236 118.020 3.216 RESID 49 (D): HA 4.960 4.960 4.682 0.278 RESID 49 (D): C 174.777 174.777 175.346 -0.569 RESID 49 (D): CA 52.535 52.535 52.726 -0.191 RESID 49 (D): CB 42.745 42.745 43.238 -0.493 RESID 49 (D): H 8.547 8.547 7.711 0.836 RESID 50 (K): N 128.272 128.272 122.034 6.238 RESID 50 (K): HA 2.878 2.878 3.349 -0.471 RESID 50 (K): C 177.047 177.047 177.786 -0.739 RESID 50 (K): CA 58.544 58.544 59.717 -1.173 RESID 50 (K): CB 31.967 31.967 32.242 -0.275 RESID 50 (K): H 8.684 8.684 8.234 0.450 RESID 51 (N): N 114.771 114.771 116.241 -1.470 RESID 51 (N): HA 4.287 4.287 4.434 -0.147 RESID 51 (N): C 177.928 177.928 177.249 0.679 RESID 51 (N): CA 56.083 56.083 56.206 -0.123 RESID 51 (N): CB 37.575 37.575 38.209 -0.634 RESID 51 (N): H 8.042 8.042 7.829 0.213 RESID 52 (E): N 121.020 121.020 121.709 -0.689 RESID 52 (E): HA 4.006 4.006 4.025 -0.019 RESID 52 (E): C 177.581 177.581 178.624 -1.043 RESID 52 (E): CA 58.916 58.916 59.158 -0.242 RESID 52 (E): CB 28.434 28.434 29.570 -1.136 RESID 52 (E): H 7.609 7.609 7.615 -0.006 RESID 53 (V): N 119.048 119.048 119.574 -0.526 RESID 53 (V): HA 3.328 3.328 3.499 -0.171 RESID 53 (V): C 176.860 176.860 177.886 -1.026 RESID 53 (V): CA 66.555 66.555 67.103 -0.548 RESID 53 (V): CB 30.760 30.760 31.427 -0.667 RESID 53 (V): H 7.679 7.679 7.467 0.212 RESID 54 (D): N 118.766 118.766 118.797 -0.031 RESID 54 (D): HA 4.250 4.250 4.335 -0.085 RESID 54 (D): C 178.969 178.969 178.837 0.132 RESID 54 (D): CA 57.245 57.245 57.423 -0.178 RESID 54 (D): CB 39.258 39.258 40.474 -1.216 RESID 54 (D): H 8.153 8.153 7.905 0.248 RESID 55 (R): N 120.845 120.845 120.596 0.249 RESID 55 (R): HA 4.060 4.060 4.385 -0.325 RESID 55 (R): C 179.263 179.263 178.622 0.641 RESID 55 (R): CA 59.357 59.357 57.947 1.410 RESID 55 (R): CB 29.778 29.778 29.595 0.183 RESID 55 (R): H 7.675 7.675 7.617 0.058 RESID 56 (I): N 121.195 121.195 120.154 1.041 RESID 56 (I): HA 3.621 3.621 3.721 -0.100 RESID 56 (I): C 177.794 177.794 177.641 0.153 RESID 56 (I): CA 64.787 64.787 65.139 -0.352 RESID 56 (I): CB 37.398 37.398 38.043 -0.645 RESID 56 (I): H 8.302 8.302 7.564 0.738 RESID 57 (L): N 119.554 119.554 118.862 0.692 RESID 57 (L): HA 3.823 3.823 3.950 -0.127 RESID 57 (L): C 178.969 178.969 179.102 -0.133 RESID 57 (L): CA 58.403 58.403 57.689 0.714 RESID 57 (L): CB 41.141 41.141 41.356 -0.215 RESID 57 (L): H 8.555 8.555 8.083 0.472 RESID 58 (E): N 117.828 117.828 118.381 -0.553 RESID 58 (E): HA 4.035 4.035 4.012 0.023 RESID 58 (E): C 178.515 178.515 178.374 0.141 RESID 58 (E): CA 59.113 59.113 59.142 -0.029 RESID 58 (E): CB 28.489 28.489 29.247 -0.758 RESID 58 (E): H 7.693 7.693 8.085 -0.392 RESID 59 (E): N 119.258 119.258 119.680 -0.422 RESID 59 (E): HA 4.038 4.038 4.235 -0.197 RESID 59 (E): C 179.076 179.076 178.678 0.398 RESID 59 (E): CA 58.896 58.896 57.538 1.358 RESID 59 (E): CB 28.622 28.622 29.927 -1.305 RESID 59 (E): H 7.818 7.818 7.615 0.203 RESID 60 (V): N 119.251 119.251 120.209 -0.958 RESID 60 (V): HA 3.454 3.454 3.579 -0.125 RESID 60 (V): C 177.153 177.153 177.089 0.064 RESID 60 (V): CA 66.286 66.286 65.921 0.365 RESID 60 (V): CB 31.310 31.310 31.827 -0.517 RESID 60 (V): H 8.648 8.648 8.419 0.229 RESID 61 (R): N 117.466 117.466 118.245 -0.779 RESID 61 (R): HA 4.043 4.043 4.093 -0.050 RESID 61 (R): C 177.821 177.821 177.005 0.816 RESID 61 (R): CA 58.917 58.917 58.230 0.687 RESID 61 (R): CB 29.625 29.625 29.713 -0.088 RESID 61 (R): H 7.976 7.976 7.867 0.109 RESID 62 (R): N 115.261 115.261 116.443 -1.182 RESID 62 (R): HA 4.139 4.139 4.262 -0.123 RESID 62 (R): C 177.848 177.848 177.775 0.073 RESID 62 (R): CA 57.864 57.864 57.136 0.728 RESID 62 (R): CB 30.623 30.623 29.686 0.937 RESID 62 (R): H 7.551 7.551 7.309 0.242 RESID 63 (K): N 116.374 116.374 116.764 -0.390 RESID 63 (K): HA 4.371 4.371 4.247 0.124 RESID 63 (K): C 176.860 176.860 176.030 0.830 RESID 63 (K): CA 56.561 56.561 57.082 -0.521 RESID 63 (K): CB 33.477 33.477 33.678 -0.201 RESID 63 (K): H 8.019 8.019 8.071 -0.052 RESID 64 (V): N 118.101 118.101 117.570 0.531 RESID 64 (V): HA 4.564 4.564 4.450 0.114 RESID 64 (V): CA 60.821 60.821 59.523 1.298 RESID 64 (V): CB 31.433 31.433 34.501 -3.068 RESID 64 (V): H 8.476 8.476 7.809 0.666 RESID 65 (P): HA 4.462 4.462 4.619 -0.157 RESID 65 (P): C 177.554 177.554 176.344 1.210 RESID 65 (P): CA 64.415 64.415 63.757 0.658 RESID 65 (P): CB 31.967 31.967 31.980 -0.013 RESID 66 (N): N 114.861 114.861 115.985 -1.124 RESID 66 (N): HA 4.763 4.763 4.773 -0.010 RESID 66 (N): C 175.525 175.525 174.817 0.708 RESID 66 (N): CA 53.153 53.153 53.313 -0.160 RESID 66 (N): CB 38.075 38.075 38.449 -0.374 RESID 66 (N): H 8.587 8.587 8.419 0.168 RESID 67 (A): N 122.886 122.886 123.235 -0.349 RESID 67 (A): HA 4.388 4.388 4.650 -0.262 RESID 67 (A): C 177.340 177.340 177.173 0.167 RESID 67 (A): CA 52.729 52.729 51.514 1.215 RESID 67 (A): CB 18.573 18.573 20.364 -1.791 RESID 67 (A): H 7.888 7.888 7.254 0.634 RESID 68 (R): N 121.922 121.922 124.321 -2.399 RESID 68 (R): HA 4.633 4.633 4.440 0.193 RESID 68 (R): C 174.964 174.964 175.296 -0.332 RESID 68 (R): CA 55.338 55.338 54.766 0.573 RESID 68 (R): CB 30.958 30.958 30.144 0.814 RESID 68 (R): H 8.459 8.459 8.314 0.145 RESID 69 (V): N 123.012 123.012 128.181 -5.169 RESID 69 (V): HA 5.020 5.020 4.599 0.421 RESID 69 (V): C 175.498 175.498 175.797 -0.299 RESID 69 (V): CA 61.025 61.025 61.802 -0.777 RESID 69 (V): CB 34.327 34.327 31.418 2.909 RESID 69 (V): H 8.498 8.498 8.492 0.006 RESID 70 (R): N 125.842 125.842 130.817 -4.975 RESID 70 (R): HA 4.766 4.766 4.581 0.185 RESID 70 (R): C 174.724 174.724 174.862 -0.138 RESID 70 (R): CA 55.000 55.000 54.209 0.791 RESID 70 (R): CB 32.900 32.900 30.643 2.257 RESID 70 (R): H 9.037 9.037 8.922 0.115 RESID 71 (E): N 126.956 126.956 128.533 -1.577 RESID 71 (E): HA 5.378 5.378 4.896 0.482 RESID 71 (E): C 175.098 175.098 176.280 -1.182 RESID 71 (E): CA 54.704 54.704 54.929 -0.226 RESID 71 (E): CB 30.803 30.803 31.253 -0.450 RESID 71 (E): H 9.178 9.178 8.703 0.475 RESID 72 (T): N 117.998 117.998 118.091 -0.093 RESID 72 (T): HA 4.670 4.670 4.617 0.053 RESID 72 (T): C 172.561 172.561 173.434 -0.873 RESID 72 (T): CA 60.856 60.856 61.195 -0.339 RESID 72 (T): CB 71.578 71.578 70.405 1.173 RESID 72 (T): H 9.028 9.028 8.777 0.251 RESID 73 (E): N 123.883 123.883 126.894 -3.011 RESID 73 (E): HA 4.550 4.550 4.495 0.055 RESID 73 (E): C 176.432 176.432 176.186 0.246 RESID 73 (E): CA 55.219 55.219 54.821 0.398 RESID 73 (E): CB 30.529 30.529 31.051 -0.522 RESID 73 (E): H 8.549 8.549 8.642 -0.093 RESID 74 (T): N 117.513 117.513 125.147 -7.634 RESID 74 (T): HA 4.309 4.309 4.299 0.010 RESID 74 (T): C 174.911 174.911 173.901 1.010 RESID 74 (T): CA 61.789 61.789 63.214 -1.425 RESID 74 (T): CB 69.590 69.590 68.158 1.432 RESID 74 (T): H 8.427 8.427 8.110 0.317 RESID 75 (G): N 111.048 111.048 112.742 -1.694 RESID 75 (G): C 174.270 174.270 174.188 0.082 RESID 75 (G): CA 45.142 45.142 44.994 0.148 RESID 75 (G): H 8.400 8.400 7.794 0.606 RESID 76 (S): N 115.611 115.611 115.644 -0.033 RESID 76 (S): HA 4.369 4.369 4.804 -0.435 RESID 76 (S): C 174.831 174.831 175.836 -1.005 RESID 76 (S): CA 58.402 58.402 57.475 0.927 RESID 76 (S): CB 63.701 63.701 63.712 -0.011 RESID 76 (S): H 8.249 8.249 8.235 0.014 RESID 77 (L): N 123.994 123.994 121.017 2.977 RESID 77 (L): HA 4.281 4.281 4.407 -0.126 RESID 77 (L): C 177.314 177.314 176.574 0.740 RESID 77 (L): CA 55.022 55.022 55.971 -0.949 RESID 77 (L): CB 41.943 41.943 41.857 0.086 RESID 77 (L): H 8.310 8.310 7.769 0.541 RESID 78 (E): N 120.798 120.798 117.948 2.850 RESID 78 (E): HA 4.150 4.150 4.432 -0.282 RESID 78 (E): C 176.192 176.192 174.674 1.518 RESID 78 (E): CA 56.511 56.511 55.065 1.446 RESID 78 (E): CB 29.801 29.801 31.696 -1.895 RESID 78 (E): H 8.202 8.202 7.691 0.511 RESID 79 (H): N 118.993 118.993 115.235 3.758 RESID 79 (H): HA 4.650 4.650 4.905 -0.255 RESID 79 (H): C 174.163 174.163 173.994 0.169 RESID 79 (H): CA 55.352 55.352 55.363 -0.011 RESID 79 (H): CB 28.694 28.694 30.518 -1.824 RESID 79 (H): H 8.492 8.492 8.168 0.324 RESID 80 (H): N 119.027 119.027 124.244 -5.217 RESID 80 (H): HA 4.652 4.652 4.556 0.096 RESID 80 (H): C 174.136 174.136 174.669 -0.533 RESID 80 (H): CA 55.057 55.057 56.549 -1.492 RESID 80 (H): CB 28.548 28.548 29.553 -1.006 RESID 80 (H): H 8.545 8.545 8.756 -0.211 RESID 81 (H): N 119.621 119.621 125.078 -5.457 RESID 81 (H): HA 4.671 4.671 4.758 -0.087 RESID 81 (H): C 174.163 174.163 173.980 0.183 RESID 81 (H): CA 55.163 55.163 55.399 -0.236 RESID 81 (H): CB 28.669 28.669 30.475 -1.806 RESID 81 (H): H 8.665 8.665 8.421 0.244 RESID 82 (H): N 120.375 120.375 123.852 -3.477 RESID 82 (H): HA 4.687 4.687 4.495 0.192 RESID 82 (H): C 173.896 173.896 175.354 -1.458 RESID 82 (H): CA 55.182 55.182 56.176 -0.994 RESID 82 (H): CB 28.792 28.792 29.536 -0.744 RESID 82 (H): H 8.703 8.703 8.453 0.250 RESID 83 (H): N 120.673 120.673 123.980 -3.307 RESID 83 (H): HA 4.680 4.680 4.628 0.052 RESID 83 (H): C 173.442 173.442 175.124 -1.682 RESID 83 (H): CA 55.314 55.314 55.743 -0.429 RESID 83 (H): CB 28.703 28.703 30.579 -1.876 RESID 83 (H): H 8.597 8.597 8.653 -0.056 N HA C CA CB H RESID 3 (Q): -2.526 0.725 -1.726 0.193 1.183 -0.151 RESID 4 (W): -1.046 0.083 -1.016 1.798 1.874 0.505 RESID 5 (Q): -1.482 0.087 0.249 -0.752 0.004 0.312 RESID 6 (I): -5.700 0.265 -0.966 -0.955 2.732 0.703 RESID 7 (K): -2.308 0.452 -0.524 -0.083 1.765 0.059 RESID 8 (I): -3.413 0.680 -0.820 -0.728 3.485 0.578 RESID 9 (Y): -5.278 0.687 0.509 -1.472 1.851 0.069 RESID 10 (S): -1.502 -0.307 -0.672 2.118 -1.396 -0.328 RESID 11 (E): 0.118 0.351 -1.321 -1.479 0.051 0.069 RESID 12 (N): -2.631 0.115 ----- 1.927 0.515 -0.205 RESID 13 (E): ----- 0.259 ----- -0.411 -0.617 ----- RESID 14 (R): ----- -0.003 ----- 0.187 1.112 ----- RESID 15 (E): ----- -0.175 -0.640 -0.645 -0.017 -0.427 RESID 16 (F): -0.675 -0.031 -0.594 0.095 -0.477 -0.019 RESID 17 (R): -1.392 -0.082 0.556 0.384 0.033 -0.162 RESID 18 (E): -1.150 0.029 -0.351 -0.156 -0.478 0.178 RESID 19 (L): 1.311 -0.114 -0.978 0.687 0.259 0.721 RESID 20 (I): -0.626 0.085 -0.611 -0.685 -0.511 0.703 RESID 21 (E): -1.394 -0.264 -0.573 0.092 -1.181 -0.311 RESID 22 (R): -1.096 0.077 0.727 -0.121 -0.534 0.032 RESID 23 (L): 0.614 -0.045 1.919 0.141 -0.476 0.405 RESID 24 (E): 1.382 -0.017 -0.004 0.028 -1.112 0.783 RESID 25 (E): -0.313 -0.148 0.508 0.480 -0.836 -0.202 RESID 26 (E): -1.523 -0.074 -0.810 0.519 -1.545 -0.184 RESID 27 (R): 0.440 -0.211 ----- 0.097 2.058 -0.474 RESID 28 (P): ----- 0.304 -0.604 -1.853 1.800 ----- RESID 29 (S): 6.779 -0.288 1.029 2.142 -0.074 0.593 RESID 30 (V): -2.473 0.360 -0.350 -2.214 1.263 -0.089 RESID 31 (Q): -5.104 0.050 -0.117 0.431 0.311 -0.027 RESID 32 (Y): -1.500 0.485 -0.875 0.232 0.770 -0.023 RESID 33 (T): -5.783 -0.004 -0.104 -0.712 0.608 0.224 RESID 34 (E): -0.739 0.817 -0.699 -1.279 1.164 0.433 RESID 35 (T): -6.763 0.070 0.077 -1.533 -0.985 0.225 RESID 36 (T): -5.972 0.075 -0.149 -0.756 0.876 -0.275 RESID 37 (R): -1.891 0.016 0.960 1.253 1.534 -0.005 RESID 38 (N): -1.243 -0.002 -0.096 0.598 -0.261 0.313 RESID 39 (G): 0.326 ----- -0.615 0.028 ----- -0.079 RESID 40 (R): -2.412 0.396 -0.308 -0.565 0.937 0.229 RESID 41 (R): 0.374 0.500 -0.310 2.162 2.164 0.388 RESID 42 (Q): -1.033 0.049 0.010 0.327 0.851 -0.022 RESID 43 (L): -2.068 0.192 -0.663 -0.424 2.528 0.685 RESID 44 (T): -5.740 0.802 0.073 -1.159 1.415 -0.116 RESID 45 (I): -0.227 0.195 -0.433 -0.467 1.590 0.728 RESID 46 (R): -0.558 0.083 0.129 -0.227 0.282 0.013 RESID 47 (S): -3.558 -0.073 -1.489 1.469 -0.362 0.105 RESID 48 (N): -0.559 0.434 -0.488 -1.017 -1.036 -0.055 RESID 49 (D): 3.216 0.278 -0.569 -0.191 -0.493 0.836 RESID 50 (K): 6.238 -0.471 -0.739 -1.173 -0.275 0.450 RESID 51 (N): -1.470 -0.147 0.679 -0.123 -0.634 0.213 RESID 52 (E): -0.689 -0.019 -1.043 -0.242 -1.136 -0.006 RESID 53 (V): -0.526 -0.171 -1.026 -0.548 -0.667 0.212 RESID 54 (D): -0.031 -0.085 0.132 -0.178 -1.216 0.248 RESID 55 (R): 0.249 -0.325 0.641 1.410 0.183 0.058 RESID 56 (I): 1.041 -0.100 0.153 -0.352 -0.645 0.738 RESID 57 (L): 0.692 -0.127 -0.133 0.714 -0.215 0.472 RESID 58 (E): -0.553 0.023 0.141 -0.029 -0.758 -0.392 RESID 59 (E): -0.422 -0.197 0.398 1.358 -1.305 0.203 RESID 60 (V): -0.958 -0.125 0.064 0.365 -0.517 0.229 RESID 61 (R): -0.779 -0.050 0.816 0.687 -0.088 0.109 RESID 62 (R): -1.182 -0.123 0.073 0.728 0.937 0.242 RESID 63 (K): -0.390 0.124 0.830 -0.521 -0.201 -0.052 RESID 64 (V): 0.531 0.114 ----- 1.298 -3.068 0.666 RESID 65 (P): ----- -0.157 1.210 0.658 -0.013 ----- RESID 66 (N): -1.124 -0.010 0.708 -0.160 -0.374 0.168 RESID 67 (A): -0.349 -0.262 0.167 1.215 -1.791 0.634 RESID 68 (R): -2.399 0.193 -0.332 0.573 0.814 0.145 RESID 69 (V): -5.169 0.421 -0.299 -0.777 2.909 0.006 RESID 70 (R): -4.975 0.185 -0.138 0.791 2.257 0.115 RESID 71 (E): -1.577 0.482 -1.182 -0.226 -0.450 0.475 RESID 72 (T): -0.093 0.053 -0.873 -0.339 1.173 0.251 RESID 73 (E): -3.011 0.055 0.246 0.398 -0.522 -0.093 RESID 74 (T): -7.634 0.010 1.010 -1.425 1.432 0.317 RESID 75 (G): -1.694 ----- 0.082 0.148 ----- 0.606 RESID 76 (S): -0.033 -0.435 -1.005 0.927 -0.011 0.014 RESID 77 (L): 2.977 -0.126 0.740 -0.949 0.086 0.541 RESID 78 (E): 2.850 -0.282 1.518 1.446 -1.895 0.511 RESID 79 (H): 3.758 -0.255 0.169 -0.011 -1.824 0.324 RESID 80 (H): -5.217 0.096 -0.533 -1.492 -1.006 -0.211 RESID 81 (H): -5.457 -0.087 0.183 -0.236 -1.806 0.244 RESID 82 (H): -3.477 0.192 -1.458 -0.994 -0.744 0.250 RESID 83 (H): -3.307 0.052 -1.682 -0.429 -1.876 -0.056 DATA CS_STAT_INFO N RMS: 2.966 ppm Count: 76 Average Difference: 1.333 +/- 2.668 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 79 Average Difference: -0.071 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 77 Average Difference: 0.219 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 0.968 ppm Count: 82 Average Difference: 0.024 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 1.283 ppm Count: 79 Average Difference: -0.119 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 77 Average Difference: -0.187 +/- 0.321 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): C 168.636 168.636 172.700 -4.064 RESID 2 (G): CA 42.933 42.933 44.455 -1.522 RESID 3 (Q): N 118.136 118.136 123.083 -4.947 RESID 3 (Q): HA 4.603 4.603 4.243 0.360 RESID 3 (Q): C 173.682 173.682 175.547 -1.865 RESID 3 (Q): CA 55.895 55.895 55.599 0.296 RESID 3 (Q): CB 31.096 31.096 30.174 0.922 RESID 3 (Q): H 7.989 7.989 8.010 -0.021 RESID 4 (W): N 124.214 124.214 125.591 -1.377 RESID 4 (W): HA 5.145 5.145 4.832 0.313 RESID 4 (W): C 175.151 175.151 176.017 -0.866 RESID 4 (W): CA 58.000 58.000 57.193 0.807 RESID 4 (W): CB 32.615 32.615 30.874 1.741 RESID 4 (W): H 8.964 8.964 8.619 0.345 RESID 5 (Q): N 120.419 120.419 121.787 -1.368 RESID 5 (Q): HA 5.576 5.576 5.514 0.062 RESID 5 (Q): C 174.670 174.670 174.458 0.212 RESID 5 (Q): CA 53.964 53.964 54.494 -0.530 RESID 5 (Q): CB 32.615 32.615 32.681 -0.066 RESID 5 (Q): H 9.100 9.100 9.139 -0.039 RESID 6 (I): N 123.595 123.595 129.300 -5.705 RESID 6 (I): HA 4.873 4.873 4.528 0.345 RESID 6 (I): C 174.190 174.190 174.974 -0.784 RESID 6 (I): CA 59.648 59.648 60.734 -1.086 RESID 6 (I): CB 41.291 41.291 38.733 2.558 RESID 6 (I): H 9.324 9.324 8.741 0.583 RESID 7 (K): N 126.672 126.672 129.111 -2.439 RESID 7 (K): HA 5.344 5.344 4.965 0.379 RESID 7 (K): C 175.017 175.017 175.686 -0.669 RESID 7 (K): CA 54.964 54.964 55.223 -0.259 RESID 7 (K): CB 35.036 35.036 33.438 1.597 RESID 7 (K): H 8.856 8.856 8.706 0.150 RESID 8 (I): N 122.466 122.466 125.687 -3.221 RESID 8 (I): HA 4.910 4.910 4.488 0.422 RESID 8 (I): C 174.430 174.430 175.513 -1.083 RESID 8 (I): CA 59.979 59.979 60.609 -0.630 RESID 8 (I): CB 41.386 41.386 38.793 2.593 RESID 8 (I): H 8.934 8.934 8.408 0.526 RESID 9 (Y): N 125.263 125.263 129.893 -4.630 RESID 9 (Y): HA 5.275 5.275 4.860 0.415 RESID 9 (Y): C 175.390 175.390 175.133 0.257 RESID 9 (Y): CA 56.600 56.600 57.357 -0.757 RESID 9 (Y): CB 40.120 40.120 38.066 2.054 RESID 9 (Y): H 9.000 9.000 9.300 -0.300 RESID 10 (S): N 115.822 115.822 118.337 -2.515 RESID 10 (S): HA 4.636 4.636 4.947 -0.311 RESID 10 (S): C 174.083 174.083 174.662 -0.579 RESID 10 (S): CA 57.986 57.986 56.562 1.423 RESID 10 (S): CB 64.962 64.962 65.217 -0.255 RESID 10 (S): H 8.206 8.206 7.950 0.256 RESID 11 (E): N 123.684 123.684 125.302 -1.618 RESID 11 (E): HA 4.461 4.461 4.006 0.455 RESID 11 (E): C 175.284 175.284 177.209 -1.925 RESID 11 (E): CA 56.717 56.717 58.876 -2.159 RESID 11 (E): CB 29.811 29.811 29.931 -0.120 RESID 11 (E): H 8.812 8.812 8.973 -0.161 RESID 12 (N): N 115.576 115.576 117.281 -1.705 RESID 12 (N): HA 4.791 4.791 4.683 0.108 RESID 12 (N): CA 55.000 55.000 52.935 2.065 RESID 12 (N): CB 39.441 39.441 39.570 -0.129 RESID 12 (N): H 8.075 8.075 8.092 -0.017 RESID 13 (E): HA 4.253 4.253 4.028 0.225 RESID 13 (E): CA 59.000 59.000 60.073 -1.073 RESID 13 (E): CB 29.000 29.000 29.440 -0.440 RESID 14 (R): HA 4.028 4.028 4.054 -0.026 RESID 14 (R): CA 59.237 59.237 59.459 -0.222 RESID 14 (R): CB 31.000 31.000 29.413 1.587 RESID 15 (E): HA 4.048 4.048 4.066 -0.018 RESID 15 (E): C 178.355 178.355 179.168 -0.813 RESID 15 (E): CA 59.348 59.348 59.880 -0.532 RESID 15 (E): CB 29.169 29.169 28.874 0.295 RESID 15 (E): H 7.705 7.705 8.647 -0.942 RESID 16 (F): N 119.437 119.437 119.233 0.204 RESID 16 (F): HA 4.254 4.254 4.398 -0.144 RESID 16 (F): C 176.726 176.726 177.063 -0.337 RESID 16 (F): CA 60.663 60.663 59.990 0.673 RESID 16 (F): CB 38.889 38.889 39.744 -0.855 RESID 16 (F): H 8.053 8.053 7.757 0.296 RESID 17 (R): N 117.585 117.585 119.838 -2.253 RESID 17 (R): HA 3.853 3.853 3.941 -0.088 RESID 17 (R): C 179.156 179.156 178.419 0.737 RESID 17 (R): CA 59.149 59.149 58.622 0.527 RESID 17 (R): CB 29.334 29.334 29.572 -0.238 RESID 17 (R): H 8.247 8.247 8.134 0.113 RESID 18 (E): N 118.621 118.621 119.313 -0.692 RESID 18 (E): HA 4.018 4.018 3.967 0.051 RESID 18 (E): C 178.809 178.809 178.905 -0.096 RESID 18 (E): CA 59.149 59.149 59.329 -0.180 RESID 18 (E): CB 28.737 28.737 29.239 -0.503 RESID 18 (E): H 8.031 8.031 7.901 0.130 RESID 19 (L): N 121.020 121.020 119.545 1.475 RESID 19 (L): HA 3.883 3.883 3.958 -0.075 RESID 19 (L): C 177.874 177.874 179.064 -1.190 RESID 19 (L): CA 57.939 57.939 57.559 0.381 RESID 19 (L): CB 41.139 41.139 41.072 0.067 RESID 19 (L): H 7.986 7.986 7.401 0.585 RESID 20 (I): N 118.908 118.908 118.362 0.546 RESID 20 (I): HA 3.083 3.083 2.951 0.132 RESID 20 (I): C 177.447 177.447 178.134 -0.687 RESID 20 (I): CA 64.891 64.891 65.115 -0.224 RESID 20 (I): CB 36.866 36.866 37.131 -0.265 RESID 20 (I): H 8.007 8.007 7.078 0.929 RESID 21 (E): N 117.787 117.787 119.534 -1.747 RESID 21 (E): HA 3.933 3.933 4.186 -0.253 RESID 21 (E): C 178.969 178.969 179.538 -0.569 RESID 21 (E): CA 59.098 59.098 59.134 -0.036 RESID 21 (E): CB 28.250 28.250 29.374 -1.124 RESID 21 (E): H 7.747 7.747 7.711 0.036 RESID 22 (R): N 117.258 117.258 118.263 -1.005 RESID 22 (R): HA 4.125 4.125 4.298 -0.173 RESID 22 (R): C 179.556 179.556 179.081 0.475 RESID 22 (R): CA 57.709 57.709 57.374 0.335 RESID 22 (R): CB 29.283 29.283 29.651 -0.368 RESID 22 (R): H 7.579 7.579 7.696 -0.117 RESID 23 (L): N 120.111 120.111 119.442 0.669 RESID 23 (L): HA 3.917 3.917 3.978 -0.061 RESID 23 (L): C 180.090 180.090 178.754 1.336 RESID 23 (L): CA 57.477 57.477 57.837 -0.360 RESID 23 (L): CB 40.795 40.795 41.277 -0.482 RESID 23 (L): H 8.403 8.403 8.167 0.236 RESID 24 (E): N 117.996 117.996 118.502 -0.506 RESID 24 (E): HA 4.165 4.165 4.144 0.021 RESID 24 (E): C 177.874 177.874 178.632 -0.758 RESID 24 (E): CA 58.389 58.389 59.162 -0.773 RESID 24 (E): CB 28.608 28.608 29.574 -0.966 RESID 24 (E): H 8.400 8.400 7.636 0.764 RESID 25 (E): N 115.852 115.852 117.544 -1.692 RESID 25 (E): HA 4.301 4.301 4.194 0.107 RESID 25 (E): C 176.930 176.930 177.230 -0.300 RESID 25 (E): CA 56.288 56.288 57.446 -1.158 RESID 25 (E): CB 29.205 29.205 30.098 -0.893 RESID 25 (E): H 7.410 7.410 7.522 -0.112 RESID 26 (E): N 118.759 118.759 119.978 -1.219 RESID 26 (E): HA 4.235 4.235 4.325 -0.090 RESID 26 (E): C 175.792 175.792 175.909 -0.117 RESID 26 (E): CA 56.381 56.381 55.725 0.656 RESID 26 (E): CB 29.025 29.025 30.462 -1.437 RESID 26 (E): H 7.356 7.356 7.710 -0.354 RESID 27 (R): N 121.906 121.906 123.233 -1.327 RESID 27 (R): HA 4.525 4.525 4.525 0.000 RESID 27 (R): CA 53.261 53.261 53.773 -0.512 RESID 27 (R): CB 31.488 31.488 29.367 2.121 RESID 27 (R): H 8.009 8.009 8.540 -0.531 RESID 28 (P): HA 4.688 4.688 4.438 0.250 RESID 28 (P): C 176.219 176.219 176.767 -0.548 RESID 28 (P): CA 62.818 62.818 64.089 -1.271 RESID 28 (P): CB 34.074 34.074 32.344 1.730 RESID 29 (S): N 117.944 117.944 113.063 4.881 RESID 29 (S): HA 4.339 4.339 4.636 -0.297 RESID 29 (S): C 174.530 174.530 173.702 0.828 RESID 29 (S): CA 60.322 60.322 57.848 2.474 RESID 29 (S): CB 63.372 63.372 64.412 -1.040 RESID 29 (S): H 8.640 8.640 7.792 0.848 RESID 30 (V): N 121.195 121.195 126.272 -5.077 RESID 30 (V): HA 4.444 4.444 3.993 0.451 RESID 30 (V): C 174.884 174.884 175.911 -1.027 RESID 30 (V): CA 60.616 60.616 63.295 -2.679 RESID 30 (V): CB 33.629 33.629 31.936 1.693 RESID 30 (V): H 8.336 8.336 8.247 0.089 RESID 31 (Q): N 124.366 124.366 128.277 -3.911 RESID 31 (Q): HA 4.550 4.550 4.231 0.319 RESID 31 (Q): C 174.483 174.483 174.817 -0.334 RESID 31 (Q): CA 55.362 55.362 55.468 -0.106 RESID 31 (Q): CB 29.747 29.747 28.524 1.222 RESID 31 (Q): H 8.661 8.661 8.679 -0.018 RESID 32 (Y): N 119.240 119.240 121.626 -2.386 RESID 32 (Y): HA 5.773 5.773 5.376 0.397 RESID 32 (Y): C 173.869 173.869 175.075 -1.206 RESID 32 (Y): CA 55.533 55.533 54.659 0.874 RESID 32 (Y): CB 42.044 42.044 41.449 0.595 RESID 32 (Y): H 8.098 8.098 7.663 0.435 RESID 33 (T): N 113.095 113.095 118.244 -5.149 RESID 33 (T): HA 4.556 4.556 4.589 -0.033 RESID 33 (T): C 173.095 173.095 173.131 -0.036 RESID 33 (T): CA 60.711 60.711 61.929 -1.218 RESID 33 (T): CB 71.828 71.828 70.851 0.977 RESID 33 (T): H 8.741 8.741 8.464 0.277 RESID 34 (E): N 126.281 126.281 128.543 -2.262 RESID 34 (E): HA 5.520 5.520 5.079 0.441 RESID 34 (E): C 175.017 175.017 176.075 -1.058 RESID 34 (E): CA 54.673 54.673 55.425 -0.752 RESID 34 (E): CB 31.618 31.618 30.642 0.976 RESID 34 (E): H 9.205 9.205 8.845 0.360 RESID 35 (T): N 117.827 117.827 124.954 -7.127 RESID 35 (T): HA 4.713 4.713 4.654 0.059 RESID 35 (T): C 172.908 172.908 173.058 -0.150 RESID 35 (T): CA 60.514 60.514 61.302 -0.788 RESID 35 (T): CB 71.081 71.081 71.185 -0.104 RESID 35 (T): H 8.866 8.866 8.996 -0.130 RESID 36 (T): N 117.798 117.798 123.723 -5.925 RESID 36 (T): HA 4.980 4.980 4.189 0.791 RESID 36 (T): C 173.869 173.869 173.818 0.051 RESID 36 (T): CA 61.482 61.482 63.776 -2.294 RESID 36 (T): CB 69.884 69.884 68.990 0.894 RESID 36 (T): H 8.454 8.454 8.703 -0.249 RESID 37 (R): N 125.152 125.152 127.527 -2.375 RESID 37 (R): HA 4.529 4.529 4.505 0.024 RESID 37 (R): C 176.085 176.085 175.787 0.298 RESID 37 (R): CA 55.281 55.281 54.246 1.035 RESID 37 (R): CB 31.988 31.988 30.280 1.708 RESID 37 (R): H 8.450 8.450 8.319 0.131 RESID 38 (N): N 124.576 124.576 122.752 1.824 RESID 38 (N): HA 4.408 4.408 4.390 0.018 RESID 38 (N): C 175.017 175.017 175.069 -0.052 RESID 38 (N): CA 54.156 54.156 54.428 -0.272 RESID 38 (N): CB 37.252 37.252 38.107 -0.855 RESID 38 (N): H 9.581 9.581 9.127 0.454 RESID 39 (G): N 103.892 103.892 104.025 -0.133 RESID 39 (G): C 173.522 173.522 173.821 -0.299 RESID 39 (G): CA 45.159 45.159 44.799 0.360 RESID 39 (G): H 8.607 8.607 7.992 0.615 RESID 40 (R): N 120.550 120.550 125.073 -4.523 RESID 40 (R): HA 4.625 4.625 4.175 0.450 RESID 40 (R): C 175.071 175.071 175.559 -0.488 RESID 40 (R): CA 55.235 55.235 55.748 -0.513 RESID 40 (R): CB 31.466 31.466 30.195 1.271 RESID 40 (R): H 7.794 7.794 7.956 -0.162 RESID 41 (R): N 124.986 124.986 125.583 -0.597 RESID 41 (R): HA 4.650 4.650 4.160 0.490 RESID 41 (R): C 175.071 175.071 175.478 -0.407 RESID 41 (R): CA 55.761 55.761 55.916 -0.155 RESID 41 (R): CB 30.487 30.487 28.734 1.753 RESID 41 (R): H 8.670 8.670 8.622 0.048 RESID 42 (Q): N 121.577 121.577 122.267 -0.690 RESID 42 (Q): HA 5.292 5.292 4.867 0.425 RESID 42 (Q): C 174.163 174.163 174.534 -0.371 RESID 42 (Q): CA 53.814 53.814 53.603 0.210 RESID 42 (Q): CB 32.463 32.463 30.684 1.779 RESID 42 (Q): H 8.798 8.798 8.608 0.190 RESID 43 (L): N 125.904 125.904 126.442 -0.538 RESID 43 (L): HA 5.338 5.338 5.033 0.305 RESID 43 (L): C 175.525 175.525 176.142 -0.617 RESID 43 (L): CA 53.275 53.275 53.740 -0.465 RESID 43 (L): CB 46.125 46.125 44.018 2.107 RESID 43 (L): H 9.067 9.067 8.533 0.534 RESID 44 (T): N 119.669 119.669 125.276 -5.607 RESID 44 (T): HA 5.247 5.247 4.624 0.623 RESID 44 (T): C 173.843 173.843 173.823 0.020 RESID 44 (T): CA 61.850 61.850 63.301 -1.451 RESID 44 (T): CB 69.934 69.934 68.596 1.338 RESID 44 (T): H 8.863 8.863 9.068 -0.205 RESID 45 (I): N 128.542 128.542 128.647 -0.105 RESID 45 (I): HA 4.773 4.773 4.776 -0.003 RESID 45 (I): C 174.323 174.323 174.788 -0.465 RESID 45 (I): CA 60.209 60.209 60.203 0.006 RESID 45 (I): CB 41.435 41.435 40.424 1.011 RESID 45 (I): H 9.473 9.473 8.835 0.638 RESID 46 (R): N 125.510 125.510 126.995 -1.485 RESID 46 (R): HA 5.504 5.504 5.218 0.286 RESID 46 (R): C 175.231 175.231 175.063 0.168 RESID 46 (R): CA 54.470 54.470 54.853 -0.383 RESID 46 (R): CB 33.049 33.049 32.269 0.780 RESID 46 (R): H 8.834 8.834 8.782 0.052 RESID 47 (S): N 113.644 113.644 118.886 -5.242 RESID 47 (S): HA 4.785 4.785 5.145 -0.360 RESID 47 (S): C 173.442 173.442 173.400 0.042 RESID 47 (S): CA 57.876 57.876 57.205 0.671 RESID 47 (S): CB 65.013 65.013 66.800 -1.787 RESID 47 (S): H 8.538 8.538 8.739 -0.201 RESID 48 (N): N 124.083 124.083 118.890 5.193 RESID 48 (N): HA 5.499 5.499 5.413 0.086 RESID 48 (N): C 174.430 174.430 174.325 0.105 RESID 48 (N): CA 53.083 53.083 52.800 0.283 RESID 48 (N): CB 39.001 39.001 40.689 -1.688 RESID 48 (N): H 8.956 8.956 8.660 0.296 RESID 49 (D): N 121.236 121.236 120.630 0.606 RESID 49 (D): HA 4.960 4.960 4.717 0.243 RESID 49 (D): C 174.777 174.777 176.477 -1.700 RESID 49 (D): CA 52.535 52.535 52.701 -0.166 RESID 49 (D): CB 42.745 42.745 43.475 -0.730 RESID 49 (D): H 8.547 8.547 7.527 1.020 RESID 50 (K): N 128.272 128.272 125.022 3.250 RESID 50 (K): HA 2.878 2.878 3.413 -0.535 RESID 50 (K): C 177.047 177.047 177.596 -0.549 RESID 50 (K): CA 58.544 58.544 59.267 -0.723 RESID 50 (K): CB 31.967 31.967 31.975 -0.008 RESID 50 (K): H 8.684 8.684 8.588 0.096 RESID 51 (N): N 114.771 114.771 116.559 -1.788 RESID 51 (N): HA 4.287 4.287 4.351 -0.064 RESID 51 (N): C 177.928 177.928 177.355 0.573 RESID 51 (N): CA 56.083 56.083 56.645 -0.562 RESID 51 (N): CB 37.575 37.575 37.950 -0.375 RESID 51 (N): H 8.042 8.042 7.931 0.111 RESID 52 (E): N 121.020 121.020 121.565 -0.545 RESID 52 (E): HA 4.006 4.006 3.967 0.039 RESID 52 (E): C 177.581 177.581 178.977 -1.396 RESID 52 (E): CA 58.916 58.916 59.339 -0.423 RESID 52 (E): CB 28.434 28.434 29.666 -1.232 RESID 52 (E): H 7.609 7.609 7.958 -0.349 RESID 53 (V): N 119.048 119.048 118.842 0.206 RESID 53 (V): HA 3.328 3.328 3.644 -0.316 RESID 53 (V): C 176.860 176.860 178.351 -1.491 RESID 53 (V): CA 66.555 66.555 66.056 0.499 RESID 53 (V): CB 30.760 30.760 30.947 -0.187 RESID 53 (V): H 7.679 7.679 7.840 -0.161 RESID 54 (D): N 118.766 118.766 119.553 -0.787 RESID 54 (D): HA 4.250 4.250 4.354 -0.104 RESID 54 (D): C 178.969 178.969 178.546 0.423 RESID 54 (D): CA 57.245 57.245 57.598 -0.353 RESID 54 (D): CB 39.258 39.258 40.375 -1.117 RESID 54 (D): H 8.153 8.153 7.895 0.258 RESID 55 (R): N 120.845 120.845 120.407 0.438 RESID 55 (R): HA 4.060 4.060 4.286 -0.226 RESID 55 (R): C 179.263 179.263 178.243 1.020 RESID 55 (R): CA 59.357 59.357 58.417 0.940 RESID 55 (R): CB 29.778 29.778 29.569 0.209 RESID 55 (R): H 7.675 7.675 7.820 -0.145 RESID 56 (I): N 121.195 121.195 118.966 2.229 RESID 56 (I): HA 3.621 3.621 3.693 -0.072 RESID 56 (I): C 177.794 177.794 177.906 -0.112 RESID 56 (I): CA 64.787 64.787 64.903 -0.116 RESID 56 (I): CB 37.398 37.398 37.713 -0.315 RESID 56 (I): H 8.302 8.302 7.378 0.924 RESID 57 (L): N 119.554 119.554 119.162 0.392 RESID 57 (L): HA 3.823 3.823 3.945 -0.122 RESID 57 (L): C 178.969 178.969 179.109 -0.140 RESID 57 (L): CA 58.403 58.403 57.940 0.463 RESID 57 (L): CB 41.141 41.141 41.587 -0.446 RESID 57 (L): H 8.555 8.555 7.607 0.948 RESID 58 (E): N 117.828 117.828 117.377 0.451 RESID 58 (E): HA 4.035 4.035 4.073 -0.038 RESID 58 (E): C 178.515 178.515 178.708 -0.193 RESID 58 (E): CA 59.113 59.113 58.642 0.471 RESID 58 (E): CB 28.489 28.489 29.401 -0.912 RESID 58 (E): H 7.693 7.693 8.179 -0.486 RESID 59 (E): N 119.258 119.258 120.442 -1.184 RESID 59 (E): HA 4.038 4.038 4.154 -0.116 RESID 59 (E): C 179.076 179.076 178.747 0.329 RESID 59 (E): CA 58.896 58.896 58.330 0.566 RESID 59 (E): CB 28.622 28.622 30.160 -1.538 RESID 59 (E): H 7.818 7.818 7.790 0.028 RESID 60 (V): N 119.251 119.251 119.970 -0.719 RESID 60 (V): HA 3.454 3.454 3.694 -0.240 RESID 60 (V): C 177.153 177.153 177.018 0.135 RESID 60 (V): CA 66.286 66.286 66.097 0.189 RESID 60 (V): CB 31.310 31.310 31.905 -0.595 RESID 60 (V): H 8.648 8.648 8.013 0.635 RESID 61 (R): N 117.466 117.466 118.078 -0.612 RESID 61 (R): HA 4.043 4.043 4.209 -0.166 RESID 61 (R): C 177.821 177.821 177.660 0.161 RESID 61 (R): CA 58.917 58.917 57.976 0.941 RESID 61 (R): CB 29.625 29.625 29.282 0.343 RESID 61 (R): H 7.976 7.976 7.697 0.279 RESID 62 (R): N 115.261 115.261 118.942 -3.681 RESID 62 (R): HA 4.139 4.139 4.285 -0.146 RESID 62 (R): C 177.848 177.848 177.744 0.104 RESID 62 (R): CA 57.864 57.864 57.414 0.450 RESID 62 (R): CB 30.623 30.623 29.985 0.638 RESID 62 (R): H 7.551 7.551 7.311 0.240 RESID 63 (K): N 116.374 116.374 117.032 -0.658 RESID 63 (K): HA 4.371 4.371 4.260 0.111 RESID 63 (K): C 176.860 176.860 177.087 -0.227 RESID 63 (K): CA 56.561 56.561 57.332 -0.771 RESID 63 (K): CB 33.477 33.477 33.571 -0.094 RESID 63 (K): H 8.019 8.019 7.983 0.036 RESID 64 (V): N 118.101 118.101 117.686 0.415 RESID 64 (V): HA 4.564 4.564 4.663 -0.099 RESID 64 (V): CA 60.821 60.821 59.441 1.380 RESID 64 (V): CB 31.433 31.433 33.852 -2.419 RESID 64 (V): H 8.476 8.476 7.991 0.485 RESID 65 (P): HA 4.462 4.462 4.462 -0.000 RESID 65 (P): C 177.554 177.554 177.076 0.478 RESID 65 (P): CA 64.415 64.415 64.818 -0.403 RESID 65 (P): CB 31.967 31.967 32.139 -0.172 RESID 66 (N): N 114.861 114.861 116.342 -1.481 RESID 66 (N): HA 4.763 4.763 4.750 0.013 RESID 66 (N): C 175.525 175.525 174.287 1.238 RESID 66 (N): CA 53.153 53.153 53.230 -0.077 RESID 66 (N): CB 38.075 38.075 38.140 -0.065 RESID 66 (N): H 8.587 8.587 8.287 0.300 RESID 67 (A): N 122.886 122.886 123.550 -0.664 RESID 67 (A): HA 4.388 4.388 4.595 -0.207 RESID 67 (A): C 177.340 177.340 177.289 0.051 RESID 67 (A): CA 52.729 52.729 52.026 0.703 RESID 67 (A): CB 18.573 18.573 19.515 -0.942 RESID 67 (A): H 7.888 7.888 7.266 0.622 RESID 68 (R): N 121.922 121.922 126.402 -4.480 RESID 68 (R): HA 4.633 4.633 4.326 0.307 RESID 68 (R): C 174.964 174.964 175.056 -0.092 RESID 68 (R): CA 55.338 55.338 55.258 0.080 RESID 68 (R): CB 30.958 30.958 29.820 1.138 RESID 68 (R): H 8.459 8.459 8.293 0.166 RESID 69 (V): N 123.012 123.012 125.309 -2.297 RESID 69 (V): HA 5.020 5.020 5.116 -0.096 RESID 69 (V): C 175.498 175.498 175.008 0.490 RESID 69 (V): CA 61.025 61.025 59.952 1.073 RESID 69 (V): CB 34.327 34.327 34.096 0.231 RESID 69 (V): H 8.498 8.498 8.120 0.378 RESID 70 (R): N 125.842 125.842 129.216 -3.374 RESID 70 (R): HA 4.766 4.766 4.690 0.076 RESID 70 (R): C 174.724 174.724 174.544 0.180 RESID 70 (R): CA 55.000 55.000 54.884 0.116 RESID 70 (R): CB 32.900 32.900 32.104 0.796 RESID 70 (R): H 9.037 9.037 8.523 0.514 RESID 71 (E): N 126.956 126.956 128.243 -1.287 RESID 71 (E): HA 5.378 5.378 5.034 0.344 RESID 71 (E): C 175.098 175.098 176.012 -0.914 RESID 71 (E): CA 54.704 54.704 55.123 -0.419 RESID 71 (E): CB 30.803 30.803 31.226 -0.423 RESID 71 (E): H 9.178 9.178 8.798 0.380 RESID 72 (T): N 117.998 117.998 117.899 0.099 RESID 72 (T): HA 4.670 4.670 4.635 0.035 RESID 72 (T): C 172.561 172.561 173.772 -1.211 RESID 72 (T): CA 60.856 60.856 61.182 -0.326 RESID 72 (T): CB 71.578 71.578 70.730 0.848 RESID 72 (T): H 9.028 9.028 8.542 0.486 RESID 73 (E): N 123.883 123.883 126.812 -2.929 RESID 73 (E): HA 4.550 4.550 4.492 0.058 RESID 73 (E): C 176.432 176.432 176.180 0.252 RESID 73 (E): CA 55.219 55.219 56.137 -0.918 RESID 73 (E): CB 30.529 30.529 29.445 1.084 RESID 73 (E): H 8.549 8.549 8.557 -0.008 RESID 74 (T): N 117.513 117.513 119.316 -1.803 RESID 74 (T): HA 4.309 4.309 4.304 0.005 RESID 74 (T): C 174.911 174.911 174.271 0.640 RESID 74 (T): CA 61.789 61.789 62.585 -0.796 RESID 74 (T): CB 69.590 69.590 69.772 -0.182 RESID 74 (T): H 8.427 8.427 8.352 0.075 RESID 75 (G): N 111.048 111.048 114.185 -3.137 RESID 75 (G): C 174.270 174.270 175.066 -0.796 RESID 75 (G): CA 45.142 45.142 45.413 -0.271 RESID 75 (G): H 8.400 8.400 8.531 -0.131 RESID 76 (S): N 115.611 115.611 116.114 -0.503 RESID 76 (S): HA 4.369 4.369 4.265 0.104 RESID 76 (S): C 174.831 174.831 175.472 -0.641 RESID 76 (S): CA 58.402 58.402 59.070 -0.668 RESID 76 (S): CB 63.701 63.701 62.995 0.706 RESID 76 (S): H 8.249 8.249 8.481 -0.232 RESID 77 (L): N 123.994 123.994 118.581 5.413 RESID 77 (L): HA 4.281 4.281 4.166 0.115 RESID 77 (L): C 177.314 177.314 176.515 0.799 RESID 77 (L): CA 55.022 55.022 55.827 -0.805 RESID 77 (L): CB 41.943 41.943 41.728 0.215 RESID 77 (L): H 8.310 8.310 7.673 0.637 RESID 78 (E): N 120.798 120.798 119.801 0.997 RESID 78 (E): HA 4.150 4.150 4.305 -0.155 RESID 78 (E): C 176.192 176.192 175.522 0.670 RESID 78 (E): CA 56.511 56.511 55.682 0.829 RESID 78 (E): CB 29.801 29.801 30.250 -0.449 RESID 78 (E): H 8.202 8.202 7.601 0.601 RESID 79 (H): N 118.993 118.993 120.054 -1.061 RESID 79 (H): HA 4.650 4.650 4.699 -0.049 RESID 79 (H): C 174.163 174.163 174.456 -0.293 RESID 79 (H): CA 55.352 55.352 54.737 0.615 RESID 79 (H): CB 28.694 28.694 32.142 -3.448 RESID 79 (H): H 8.492 8.492 8.657 -0.165 RESID 80 (H): N 119.027 119.027 123.767 -4.740 RESID 80 (H): HA 4.652 4.652 4.525 0.127 RESID 80 (H): C 174.136 174.136 175.048 -0.912 RESID 80 (H): CA 55.057 55.057 55.977 -0.920 RESID 80 (H): CB 28.548 28.548 29.774 -1.226 RESID 80 (H): H 8.545 8.545 8.771 -0.226 RESID 81 (H): N 119.621 119.621 124.694 -5.073 RESID 81 (H): HA 4.671 4.671 4.533 0.138 RESID 81 (H): C 174.163 174.163 174.626 -0.463 RESID 81 (H): CA 55.163 55.163 55.499 -0.336 RESID 81 (H): CB 28.669 28.669 30.323 -1.654 RESID 81 (H): H 8.665 8.665 8.320 0.345 RESID 82 (H): N 120.375 120.375 126.342 -5.967 RESID 82 (H): HA 4.687 4.687 4.366 0.321 RESID 82 (H): C 173.896 173.896 174.876 -0.980 RESID 82 (H): CA 55.182 55.182 55.167 0.015 RESID 82 (H): CB 28.792 28.792 29.173 -0.381 RESID 82 (H): H 8.703 8.703 8.612 0.091 RESID 83 (H): N 120.673 120.673 125.715 -5.042 RESID 83 (H): HA 4.680 4.680 4.557 0.123 RESID 83 (H): C 173.442 173.442 174.265 -0.823 RESID 83 (H): CA 55.314 55.314 56.821 -1.507 RESID 83 (H): CB 28.703 28.703 30.239 -1.536 RESID 83 (H): H 8.597 8.597 8.290 0.307 N HA C CA CB H RESID 3 (Q): -4.947 0.360 -1.865 0.296 0.922 -0.021 RESID 4 (W): -1.377 0.313 -0.866 0.807 1.741 0.345 RESID 5 (Q): -1.368 0.062 0.212 -0.530 -0.066 -0.039 RESID 6 (I): -5.705 0.345 -0.784 -1.086 2.558 0.583 RESID 7 (K): -2.439 0.379 -0.669 -0.259 1.597 0.150 RESID 8 (I): -3.221 0.422 -1.083 -0.630 2.593 0.526 RESID 9 (Y): -4.630 0.415 0.257 -0.757 2.054 -0.300 RESID 10 (S): -2.515 -0.311 -0.579 1.423 -0.255 0.256 RESID 11 (E): -1.618 0.455 -1.925 -2.159 -0.120 -0.161 RESID 12 (N): -1.705 0.108 ----- 2.065 -0.129 -0.017 RESID 13 (E): ----- 0.225 ----- -1.073 -0.440 ----- RESID 14 (R): ----- -0.026 ----- -0.222 1.587 ----- RESID 15 (E): ----- -0.018 -0.813 -0.532 0.295 -0.942 RESID 16 (F): 0.204 -0.144 -0.337 0.673 -0.855 0.296 RESID 17 (R): -2.253 -0.088 0.737 0.527 -0.238 0.113 RESID 18 (E): -0.692 0.051 -0.096 -0.180 -0.503 0.130 RESID 19 (L): 1.475 -0.075 -1.190 0.381 0.067 0.585 RESID 20 (I): 0.546 0.132 -0.687 -0.224 -0.265 0.929 RESID 21 (E): -1.747 -0.253 -0.569 -0.036 -1.124 0.036 RESID 22 (R): -1.005 -0.173 0.475 0.335 -0.368 -0.117 RESID 23 (L): 0.669 -0.061 1.336 -0.360 -0.482 0.236 RESID 24 (E): -0.506 0.021 -0.758 -0.773 -0.966 0.764 RESID 25 (E): -1.692 0.107 -0.300 -1.158 -0.893 -0.112 RESID 26 (E): -1.219 -0.090 -0.117 0.656 -1.437 -0.354 RESID 27 (R): -1.327 0.000 ----- -0.512 2.121 -0.531 RESID 28 (P): ----- 0.250 -0.548 -1.271 1.730 ----- RESID 29 (S): 4.881 -0.297 0.828 2.474 -1.040 0.848 RESID 30 (V): -5.077 0.451 -1.027 -2.679 1.693 0.089 RESID 31 (Q): -3.911 0.319 -0.334 -0.106 1.222 -0.018 RESID 32 (Y): -2.386 0.397 -1.206 0.874 0.595 0.435 RESID 33 (T): -5.149 -0.033 -0.036 -1.218 0.977 0.277 RESID 34 (E): -2.262 0.441 -1.058 -0.752 0.976 0.360 RESID 35 (T): -7.127 0.059 -0.150 -0.788 -0.104 -0.130 RESID 36 (T): -5.925 0.791 0.051 -2.294 0.894 -0.249 RESID 37 (R): -2.375 0.024 0.298 1.035 1.708 0.131 RESID 38 (N): 1.824 0.018 -0.052 -0.272 -0.855 0.454 RESID 39 (G): -0.133 ----- -0.299 0.360 ----- 0.615 RESID 40 (R): -4.523 0.450 -0.488 -0.513 1.271 -0.162 RESID 41 (R): -0.597 0.490 -0.407 -0.155 1.753 0.048 RESID 42 (Q): -0.690 0.425 -0.371 0.210 1.779 0.190 RESID 43 (L): -0.538 0.305 -0.617 -0.465 2.107 0.534 RESID 44 (T): -5.607 0.623 0.020 -1.451 1.338 -0.205 RESID 45 (I): -0.105 -0.003 -0.465 0.006 1.011 0.638 RESID 46 (R): -1.485 0.286 0.168 -0.383 0.780 0.052 RESID 47 (S): -5.242 -0.360 0.042 0.671 -1.787 -0.201 RESID 48 (N): 5.193 0.086 0.105 0.283 -1.688 0.296 RESID 49 (D): 0.606 0.243 -1.700 -0.166 -0.730 1.020 RESID 50 (K): 3.250 -0.535 -0.549 -0.723 -0.008 0.096 RESID 51 (N): -1.788 -0.064 0.573 -0.562 -0.375 0.111 RESID 52 (E): -0.545 0.039 -1.396 -0.423 -1.232 -0.349 RESID 53 (V): 0.206 -0.316 -1.491 0.499 -0.187 -0.161 RESID 54 (D): -0.787 -0.104 0.423 -0.353 -1.117 0.258 RESID 55 (R): 0.438 -0.226 1.020 0.940 0.209 -0.145 RESID 56 (I): 2.229 -0.072 -0.112 -0.116 -0.315 0.924 RESID 57 (L): 0.392 -0.122 -0.140 0.463 -0.446 0.948 RESID 58 (E): 0.451 -0.038 -0.193 0.471 -0.912 -0.486 RESID 59 (E): -1.184 -0.116 0.329 0.566 -1.538 0.028 RESID 60 (V): -0.719 -0.240 0.135 0.189 -0.595 0.635 RESID 61 (R): -0.612 -0.166 0.161 0.941 0.343 0.279 RESID 62 (R): -3.681 -0.146 0.104 0.450 0.638 0.240 RESID 63 (K): -0.658 0.111 -0.227 -0.771 -0.094 0.036 RESID 64 (V): 0.415 -0.099 ----- 1.380 -2.419 0.485 RESID 65 (P): ----- -0.000 0.478 -0.403 -0.172 ----- RESID 66 (N): -1.481 0.013 1.238 -0.077 -0.065 0.300 RESID 67 (A): -0.664 -0.207 0.051 0.703 -0.942 0.622 RESID 68 (R): -4.480 0.307 -0.092 0.080 1.138 0.166 RESID 69 (V): -2.297 -0.096 0.490 1.073 0.231 0.378 RESID 70 (R): -3.374 0.076 0.180 0.116 0.796 0.514 RESID 71 (E): -1.287 0.344 -0.914 -0.419 -0.423 0.380 RESID 72 (T): 0.099 0.035 -1.211 -0.326 0.848 0.486 RESID 73 (E): -2.929 0.058 0.252 -0.918 1.084 -0.008 RESID 74 (T): -1.803 0.005 0.640 -0.796 -0.182 0.075 RESID 75 (G): -3.137 ----- -0.796 -0.271 ----- -0.131 RESID 76 (S): -0.503 0.104 -0.641 -0.668 0.706 -0.232 RESID 77 (L): 5.413 0.115 0.799 -0.805 0.215 0.637 RESID 78 (E): 0.997 -0.155 0.670 0.829 -0.449 0.601 RESID 79 (H): -1.061 -0.049 -0.293 0.615 -3.448 -0.165 RESID 80 (H): -4.740 0.127 -0.912 -0.920 -1.226 -0.226 RESID 81 (H): -5.073 0.138 -0.463 -0.336 -1.654 0.345 RESID 82 (H): -5.967 0.321 -0.980 0.015 -0.381 0.091 RESID 83 (H): -5.042 0.123 -0.823 -1.507 -1.536 0.307 DATA CS_STAT_INFO N RMS: 2.984 ppm Count: 76 Average Difference: 1.548 +/- 2.568 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 79 Average Difference: -0.080 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.871 ppm Count: 77 Average Difference: 0.320 +/- 0.815 ppm DATA CS_STAT_INFO CA RMS: 0.896 ppm Count: 82 Average Difference: 0.153 +/- 0.888 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 79 Average Difference: -0.095 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 77 Average Difference: -0.187 +/- 0.376 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): C 168.636 168.636 172.493 -3.857 RESID 2 (G): CA 42.933 42.933 44.383 -1.450 RESID 3 (Q): N 118.136 118.136 119.753 -1.617 RESID 3 (Q): HA 4.603 4.603 4.502 0.101 RESID 3 (Q): C 173.682 173.682 175.303 -1.621 RESID 3 (Q): CA 55.895 55.895 54.724 1.171 RESID 3 (Q): CB 31.096 31.096 31.529 -0.432 RESID 3 (Q): H 7.989 7.989 7.937 0.052 RESID 4 (W): N 124.214 124.214 126.151 -1.937 RESID 4 (W): HA 5.145 5.145 5.136 0.009 RESID 4 (W): C 175.151 175.151 175.497 -0.346 RESID 4 (W): CA 58.000 58.000 55.870 2.130 RESID 4 (W): CB 32.615 32.615 30.612 2.003 RESID 4 (W): H 8.964 8.964 8.995 -0.031 RESID 5 (Q): N 120.419 120.419 125.035 -4.616 RESID 5 (Q): HA 5.576 5.576 5.478 0.098 RESID 5 (Q): C 174.670 174.670 174.834 -0.164 RESID 5 (Q): CA 53.964 53.964 54.021 -0.057 RESID 5 (Q): CB 32.615 32.615 31.758 0.857 RESID 5 (Q): H 9.100 9.100 9.060 0.040 RESID 6 (I): N 123.595 123.595 128.634 -5.039 RESID 6 (I): HA 4.873 4.873 5.008 -0.135 RESID 6 (I): C 174.190 174.190 175.788 -1.598 RESID 6 (I): CA 59.648 59.648 60.390 -0.742 RESID 6 (I): CB 41.291 41.291 39.775 1.516 RESID 6 (I): H 9.324 9.324 8.716 0.608 RESID 7 (K): N 126.672 126.672 125.601 1.071 RESID 7 (K): HA 5.344 5.344 4.970 0.374 RESID 7 (K): C 175.017 175.017 175.433 -0.416 RESID 7 (K): CA 54.964 54.964 55.358 -0.393 RESID 7 (K): CB 35.036 35.036 34.576 0.460 RESID 7 (K): H 8.856 8.856 8.442 0.414 RESID 8 (I): N 122.466 122.466 125.523 -3.057 RESID 8 (I): HA 4.910 4.910 4.505 0.405 RESID 8 (I): C 174.430 174.430 175.444 -1.014 RESID 8 (I): CA 59.979 59.979 60.654 -0.675 RESID 8 (I): CB 41.386 41.386 38.700 2.686 RESID 8 (I): H 8.934 8.934 8.360 0.574 RESID 9 (Y): N 125.263 125.263 129.988 -4.725 RESID 9 (Y): HA 5.275 5.275 4.720 0.555 RESID 9 (Y): C 175.390 175.390 174.970 0.420 RESID 9 (Y): CA 56.600 56.600 57.919 -1.319 RESID 9 (Y): CB 40.120 40.120 37.811 2.309 RESID 9 (Y): H 9.000 9.000 8.618 0.382 RESID 10 (S): N 115.822 115.822 118.845 -3.023 RESID 10 (S): HA 4.636 4.636 4.849 -0.213 RESID 10 (S): C 174.083 174.083 173.460 0.623 RESID 10 (S): CA 57.986 57.986 57.431 0.555 RESID 10 (S): CB 64.962 64.962 65.848 -0.886 RESID 10 (S): H 8.206 8.206 8.599 -0.393 RESID 11 (E): N 123.684 123.684 122.901 0.783 RESID 11 (E): HA 4.461 4.461 4.337 0.124 RESID 11 (E): C 175.284 175.284 177.091 -1.807 RESID 11 (E): CA 56.717 56.717 57.011 -0.294 RESID 11 (E): CB 29.811 29.811 30.774 -0.963 RESID 11 (E): H 8.812 8.812 8.645 0.167 RESID 12 (N): N 115.576 115.576 120.178 -4.602 RESID 12 (N): HA 4.791 4.791 4.742 0.049 RESID 12 (N): CA 55.000 55.000 52.572 2.428 RESID 12 (N): CB 39.441 39.441 39.873 -0.432 RESID 12 (N): H 8.075 8.075 8.137 -0.062 RESID 13 (E): HA 4.253 4.253 3.983 0.270 RESID 13 (E): CA 59.000 59.000 59.759 -0.759 RESID 13 (E): CB 29.000 29.000 29.540 -0.540 RESID 14 (R): HA 4.028 4.028 4.092 -0.064 RESID 14 (R): CA 59.237 59.237 58.232 1.005 RESID 14 (R): CB 31.000 31.000 29.976 1.024 RESID 15 (E): HA 4.048 4.048 4.013 0.035 RESID 15 (E): C 178.355 178.355 178.730 -0.375 RESID 15 (E): CA 59.348 59.348 59.321 0.027 RESID 15 (E): CB 29.169 29.169 29.247 -0.078 RESID 15 (E): H 7.705 7.705 7.986 -0.281 RESID 16 (F): N 119.437 119.437 119.121 0.316 RESID 16 (F): HA 4.254 4.254 4.412 -0.158 RESID 16 (F): C 176.726 176.726 177.223 -0.497 RESID 16 (F): CA 60.663 60.663 59.649 1.014 RESID 16 (F): CB 38.889 38.889 39.475 -0.586 RESID 16 (F): H 8.053 8.053 7.921 0.132 RESID 17 (R): N 117.585 117.585 119.430 -1.845 RESID 17 (R): HA 3.853 3.853 3.819 0.034 RESID 17 (R): C 179.156 179.156 178.606 0.550 RESID 17 (R): CA 59.149 59.149 58.650 0.499 RESID 17 (R): CB 29.334 29.334 29.371 -0.037 RESID 17 (R): H 8.247 8.247 8.120 0.127 RESID 18 (E): N 118.621 118.621 119.200 -0.579 RESID 18 (E): HA 4.018 4.018 3.958 0.060 RESID 18 (E): C 178.809 178.809 178.970 -0.161 RESID 18 (E): CA 59.149 59.149 59.366 -0.217 RESID 18 (E): CB 28.737 28.737 29.238 -0.500 RESID 18 (E): H 8.031 8.031 7.901 0.130 RESID 19 (L): N 121.020 121.020 119.227 1.793 RESID 19 (L): HA 3.883 3.883 3.987 -0.104 RESID 19 (L): C 177.874 177.874 179.012 -1.138 RESID 19 (L): CA 57.939 57.939 57.864 0.075 RESID 19 (L): CB 41.139 41.139 40.633 0.506 RESID 19 (L): H 7.986 7.986 7.423 0.563 RESID 20 (I): N 118.908 118.908 117.398 1.510 RESID 20 (I): HA 3.083 3.083 3.103 -0.020 RESID 20 (I): C 177.447 177.447 178.068 -0.621 RESID 20 (I): CA 64.891 64.891 64.440 0.451 RESID 20 (I): CB 36.866 36.866 37.092 -0.226 RESID 20 (I): H 8.007 8.007 7.115 0.892 RESID 21 (E): N 117.787 117.787 118.339 -0.552 RESID 21 (E): HA 3.933 3.933 3.947 -0.014 RESID 21 (E): C 178.969 178.969 178.890 0.079 RESID 21 (E): CA 59.098 59.098 58.785 0.313 RESID 21 (E): CB 28.250 28.250 29.372 -1.122 RESID 21 (E): H 7.747 7.747 7.750 -0.003 RESID 22 (R): N 117.258 117.258 119.275 -2.017 RESID 22 (R): HA 4.125 4.125 4.092 0.033 RESID 22 (R): C 179.556 179.556 178.648 0.908 RESID 22 (R): CA 57.709 57.709 57.513 0.196 RESID 22 (R): CB 29.283 29.283 29.659 -0.376 RESID 22 (R): H 7.579 7.579 7.882 -0.303 RESID 23 (L): N 120.111 120.111 118.763 1.348 RESID 23 (L): HA 3.917 3.917 4.084 -0.167 RESID 23 (L): C 180.090 180.090 178.678 1.412 RESID 23 (L): CA 57.477 57.477 57.359 0.118 RESID 23 (L): CB 40.795 40.795 41.176 -0.381 RESID 23 (L): H 8.403 8.403 7.784 0.619 RESID 24 (E): N 117.996 117.996 116.885 1.111 RESID 24 (E): HA 4.165 4.165 4.230 -0.065 RESID 24 (E): C 177.874 177.874 177.775 0.099 RESID 24 (E): CA 58.389 58.389 57.956 0.433 RESID 24 (E): CB 28.608 28.608 29.090 -0.482 RESID 24 (E): H 8.400 8.400 7.702 0.698 RESID 25 (E): N 115.852 115.852 118.115 -2.263 RESID 25 (E): HA 4.301 4.301 4.339 -0.038 RESID 25 (E): C 176.930 176.930 176.300 0.630 RESID 25 (E): CA 56.288 56.288 56.942 -0.654 RESID 25 (E): CB 29.205 29.205 30.204 -0.999 RESID 25 (E): H 7.410 7.410 7.628 -0.218 RESID 26 (E): N 118.759 118.759 120.182 -1.423 RESID 26 (E): HA 4.235 4.235 4.528 -0.293 RESID 26 (E): C 175.792 175.792 176.014 -0.222 RESID 26 (E): CA 56.381 56.381 54.957 1.424 RESID 26 (E): CB 29.025 29.025 29.639 -0.614 RESID 26 (E): H 7.356 7.356 7.485 -0.129 RESID 27 (R): N 121.906 121.906 126.334 -4.428 RESID 27 (R): HA 4.525 4.525 4.487 0.038 RESID 27 (R): CA 53.261 53.261 54.020 -0.759 RESID 27 (R): CB 31.488 31.488 29.845 1.643 RESID 27 (R): H 8.009 8.009 8.480 -0.471 RESID 28 (P): HA 4.688 4.688 4.585 0.103 RESID 28 (P): C 176.219 176.219 176.333 -0.114 RESID 28 (P): CA 62.818 62.818 62.184 0.634 RESID 28 (P): CB 34.074 34.074 31.538 2.536 RESID 29 (S): N 117.944 117.944 115.481 2.463 RESID 29 (S): HA 4.339 4.339 4.130 0.209 RESID 29 (S): C 174.530 174.530 174.302 0.228 RESID 29 (S): CA 60.322 60.322 59.209 1.113 RESID 29 (S): CB 63.372 63.372 62.456 0.916 RESID 29 (S): H 8.640 8.640 8.048 0.592 RESID 30 (V): N 121.195 121.195 122.740 -1.545 RESID 30 (V): HA 4.444 4.444 3.882 0.562 RESID 30 (V): C 174.884 174.884 176.502 -1.618 RESID 30 (V): CA 60.616 60.616 63.723 -3.107 RESID 30 (V): CB 33.629 33.629 32.297 1.331 RESID 30 (V): H 8.336 8.336 7.921 0.415 RESID 31 (Q): N 124.366 124.366 126.386 -2.020 RESID 31 (Q): HA 4.550 4.550 4.194 0.356 RESID 31 (Q): C 174.483 174.483 174.929 -0.446 RESID 31 (Q): CA 55.362 55.362 56.539 -1.177 RESID 31 (Q): CB 29.747 29.747 29.063 0.684 RESID 31 (Q): H 8.661 8.661 8.729 -0.068 RESID 32 (Y): N 119.240 119.240 117.471 1.769 RESID 32 (Y): HA 5.773 5.773 5.811 -0.038 RESID 32 (Y): C 173.869 173.869 174.732 -0.863 RESID 32 (Y): CA 55.533 55.533 55.272 0.262 RESID 32 (Y): CB 42.044 42.044 42.076 -0.032 RESID 32 (Y): H 8.098 8.098 7.795 0.303 RESID 33 (T): N 113.095 113.095 116.610 -3.515 RESID 33 (T): HA 4.556 4.556 4.511 0.045 RESID 33 (T): C 173.095 173.095 172.832 0.263 RESID 33 (T): CA 60.711 60.711 62.010 -1.299 RESID 33 (T): CB 71.828 71.828 71.626 0.202 RESID 33 (T): H 8.741 8.741 8.694 0.047 RESID 34 (E): N 126.281 126.281 128.274 -1.993 RESID 34 (E): HA 5.520 5.520 5.111 0.409 RESID 34 (E): C 175.017 175.017 176.086 -1.069 RESID 34 (E): CA 54.673 54.673 55.682 -1.009 RESID 34 (E): CB 31.618 31.618 30.964 0.654 RESID 34 (E): H 9.205 9.205 8.708 0.497 RESID 35 (T): N 117.827 117.827 123.261 -5.434 RESID 35 (T): HA 4.713 4.713 4.606 0.107 RESID 35 (T): C 172.908 172.908 172.968 -0.060 RESID 35 (T): CA 60.514 60.514 61.504 -0.990 RESID 35 (T): CB 71.081 71.081 70.787 0.294 RESID 35 (T): H 8.866 8.866 8.597 0.269 RESID 36 (T): N 117.798 117.798 122.330 -4.532 RESID 36 (T): HA 4.980 4.980 4.228 0.752 RESID 36 (T): C 173.869 173.869 173.551 0.318 RESID 36 (T): CA 61.482 61.482 63.455 -1.973 RESID 36 (T): CB 69.884 69.884 68.593 1.291 RESID 36 (T): H 8.454 8.454 8.727 -0.273 RESID 37 (R): N 125.152 125.152 128.586 -3.434 RESID 37 (R): HA 4.529 4.529 4.447 0.082 RESID 37 (R): C 176.085 176.085 175.811 0.274 RESID 37 (R): CA 55.281 55.281 54.449 0.832 RESID 37 (R): CB 31.988 31.988 30.079 1.909 RESID 37 (R): H 8.450 8.450 8.186 0.264 RESID 38 (N): N 124.576 124.576 123.869 0.707 RESID 38 (N): HA 4.408 4.408 4.420 -0.012 RESID 38 (N): C 175.017 175.017 175.045 -0.028 RESID 38 (N): CA 54.156 54.156 54.119 0.037 RESID 38 (N): CB 37.252 37.252 37.467 -0.215 RESID 38 (N): H 9.581 9.581 9.112 0.469 RESID 39 (G): N 103.892 103.892 103.137 0.755 RESID 39 (G): C 173.522 173.522 173.931 -0.409 RESID 39 (G): CA 45.159 45.159 44.865 0.294 RESID 39 (G): H 8.607 8.607 8.124 0.483 RESID 40 (R): N 120.550 120.550 124.422 -3.872 RESID 40 (R): HA 4.625 4.625 4.204 0.421 RESID 40 (R): C 175.071 175.071 176.054 -0.983 RESID 40 (R): CA 55.235 55.235 55.681 -0.446 RESID 40 (R): CB 31.466 31.466 30.022 1.444 RESID 40 (R): H 7.794 7.794 7.836 -0.042 RESID 41 (R): N 124.986 124.986 126.091 -1.105 RESID 41 (R): HA 4.650 4.650 4.120 0.530 RESID 41 (R): C 175.071 175.071 175.431 -0.360 RESID 41 (R): CA 55.761 55.761 56.440 -0.679 RESID 41 (R): CB 30.487 30.487 29.119 1.368 RESID 41 (R): H 8.670 8.670 8.289 0.381 RESID 42 (Q): N 121.577 121.577 122.945 -1.368 RESID 42 (Q): HA 5.292 5.292 4.899 0.393 RESID 42 (Q): C 174.163 174.163 174.421 -0.258 RESID 42 (Q): CA 53.814 53.814 53.518 0.296 RESID 42 (Q): CB 32.463 32.463 30.953 1.510 RESID 42 (Q): H 8.798 8.798 8.680 0.118 RESID 43 (L): N 125.904 125.904 126.359 -0.455 RESID 43 (L): HA 5.338 5.338 4.837 0.501 RESID 43 (L): C 175.525 175.525 176.028 -0.503 RESID 43 (L): CA 53.275 53.275 53.844 -0.569 RESID 43 (L): CB 46.125 46.125 43.863 2.262 RESID 43 (L): H 9.067 9.067 8.349 0.718 RESID 44 (T): N 119.669 119.669 126.165 -6.496 RESID 44 (T): HA 5.247 5.247 5.001 0.246 RESID 44 (T): C 173.843 173.843 174.203 -0.360 RESID 44 (T): CA 61.850 61.850 62.925 -1.075 RESID 44 (T): CB 69.934 69.934 68.683 1.251 RESID 44 (T): H 8.863 8.863 8.835 0.028 RESID 45 (I): N 128.542 128.542 128.181 0.361 RESID 45 (I): HA 4.773 4.773 4.772 0.001 RESID 45 (I): C 174.323 174.323 175.266 -0.943 RESID 45 (I): CA 60.209 60.209 60.365 -0.156 RESID 45 (I): CB 41.435 41.435 40.162 1.273 RESID 45 (I): H 9.473 9.473 8.731 0.742 RESID 46 (R): N 125.510 125.510 124.882 0.628 RESID 46 (R): HA 5.504 5.504 5.116 0.388 RESID 46 (R): C 175.231 175.231 174.397 0.834 RESID 46 (R): CA 54.470 54.470 55.171 -0.701 RESID 46 (R): CB 33.049 33.049 33.206 -0.157 RESID 46 (R): H 8.834 8.834 8.944 -0.110 RESID 47 (S): N 113.644 113.644 116.551 -2.907 RESID 47 (S): HA 4.785 4.785 5.120 -0.335 RESID 47 (S): C 173.442 173.442 173.401 0.041 RESID 47 (S): CA 57.876 57.876 56.401 1.474 RESID 47 (S): CB 65.013 65.013 66.001 -0.988 RESID 47 (S): H 8.538 8.538 8.773 -0.235 RESID 48 (N): N 124.083 124.083 123.943 0.140 RESID 48 (N): HA 5.499 5.499 5.226 0.273 RESID 48 (N): C 174.430 174.430 174.537 -0.107 RESID 48 (N): CA 53.083 53.083 53.115 -0.032 RESID 48 (N): CB 39.001 39.001 40.559 -1.558 RESID 48 (N): H 8.956 8.956 8.795 0.161 RESID 49 (D): N 121.236 121.236 119.184 2.052 RESID 49 (D): HA 4.960 4.960 4.735 0.225 RESID 49 (D): C 174.777 174.777 175.853 -1.076 RESID 49 (D): CA 52.535 52.535 52.575 -0.040 RESID 49 (D): CB 42.745 42.745 43.325 -0.580 RESID 49 (D): H 8.547 8.547 7.536 1.011 RESID 50 (K): N 128.272 128.272 123.231 5.041 RESID 50 (K): HA 2.878 2.878 3.268 -0.390 RESID 50 (K): C 177.047 177.047 177.784 -0.737 RESID 50 (K): CA 58.544 58.544 59.291 -0.747 RESID 50 (K): CB 31.967 31.967 32.079 -0.112 RESID 50 (K): H 8.684 8.684 8.502 0.182 RESID 51 (N): N 114.771 114.771 116.040 -1.269 RESID 51 (N): HA 4.287 4.287 4.391 -0.104 RESID 51 (N): C 177.928 177.928 177.015 0.913 RESID 51 (N): CA 56.083 56.083 56.453 -0.369 RESID 51 (N): CB 37.575 37.575 38.299 -0.724 RESID 51 (N): H 8.042 8.042 8.119 -0.077 RESID 52 (E): N 121.020 121.020 121.843 -0.823 RESID 52 (E): HA 4.006 4.006 3.988 0.018 RESID 52 (E): C 177.581 177.581 178.576 -0.995 RESID 52 (E): CA 58.916 58.916 59.284 -0.368 RESID 52 (E): CB 28.434 28.434 29.684 -1.250 RESID 52 (E): H 7.609 7.609 7.975 -0.366 RESID 53 (V): N 119.048 119.048 118.786 0.262 RESID 53 (V): HA 3.328 3.328 3.755 -0.427 RESID 53 (V): C 176.860 176.860 177.247 -0.387 RESID 53 (V): CA 66.555 66.555 65.305 1.250 RESID 53 (V): CB 30.760 30.760 31.557 -0.797 RESID 53 (V): H 7.679 7.679 7.683 -0.004 RESID 54 (D): N 118.766 118.766 120.150 -1.384 RESID 54 (D): HA 4.250 4.250 4.302 -0.052 RESID 54 (D): C 178.969 178.969 177.893 1.076 RESID 54 (D): CA 57.245 57.245 57.686 -0.441 RESID 54 (D): CB 39.258 39.258 40.749 -1.491 RESID 54 (D): H 8.153 8.153 7.865 0.288 RESID 55 (R): N 120.845 120.845 119.142 1.703 RESID 55 (R): HA 4.060 4.060 4.390 -0.330 RESID 55 (R): C 179.263 179.263 178.314 0.949 RESID 55 (R): CA 59.357 59.357 57.864 1.493 RESID 55 (R): CB 29.778 29.778 29.804 -0.026 RESID 55 (R): H 7.675 7.675 7.698 -0.023 RESID 56 (I): N 121.195 121.195 119.002 2.193 RESID 56 (I): HA 3.621 3.621 3.839 -0.218 RESID 56 (I): C 177.794 177.794 177.424 0.370 RESID 56 (I): CA 64.787 64.787 64.292 0.495 RESID 56 (I): CB 37.398 37.398 38.171 -0.773 RESID 56 (I): H 8.302 8.302 7.252 1.050 RESID 57 (L): N 119.554 119.554 120.545 -0.991 RESID 57 (L): HA 3.823 3.823 3.905 -0.082 RESID 57 (L): C 178.969 178.969 179.027 -0.058 RESID 57 (L): CA 58.403 58.403 58.222 0.181 RESID 57 (L): CB 41.141 41.141 41.638 -0.497 RESID 57 (L): H 8.555 8.555 7.999 0.556 RESID 58 (E): N 117.828 117.828 117.725 0.103 RESID 58 (E): HA 4.035 4.035 3.980 0.055 RESID 58 (E): C 178.515 178.515 178.066 0.449 RESID 58 (E): CA 59.113 59.113 59.044 0.069 RESID 58 (E): CB 28.489 28.489 29.183 -0.695 RESID 58 (E): H 7.693 7.693 8.296 -0.603 RESID 59 (E): N 119.258 119.258 120.002 -0.744 RESID 59 (E): HA 4.038 4.038 4.093 -0.055 RESID 59 (E): C 179.076 179.076 178.421 0.655 RESID 59 (E): CA 58.896 58.896 58.380 0.516 RESID 59 (E): CB 28.622 28.622 29.335 -0.714 RESID 59 (E): H 7.818 7.818 7.544 0.274 RESID 60 (V): N 119.251 119.251 118.862 0.389 RESID 60 (V): HA 3.454 3.454 3.661 -0.207 RESID 60 (V): C 177.153 177.153 176.915 0.238 RESID 60 (V): CA 66.286 66.286 65.964 0.322 RESID 60 (V): CB 31.310 31.310 31.828 -0.518 RESID 60 (V): H 8.648 8.648 7.863 0.785 RESID 61 (R): N 117.466 117.466 115.402 2.064 RESID 61 (R): HA 4.043 4.043 4.171 -0.128 RESID 61 (R): C 177.821 177.821 177.483 0.338 RESID 61 (R): CA 58.917 58.917 57.903 1.014 RESID 61 (R): CB 29.625 29.625 29.137 0.489 RESID 61 (R): H 7.976 7.976 7.848 0.128 RESID 62 (R): N 115.261 115.261 117.723 -2.462 RESID 62 (R): HA 4.139 4.139 4.375 -0.236 RESID 62 (R): C 177.848 177.848 177.942 -0.094 RESID 62 (R): CA 57.864 57.864 57.224 0.640 RESID 62 (R): CB 30.623 30.623 30.068 0.555 RESID 62 (R): H 7.551 7.551 7.511 0.040 RESID 63 (K): N 116.374 116.374 118.273 -1.899 RESID 63 (K): HA 4.371 4.371 4.370 0.001 RESID 63 (K): C 176.860 176.860 177.011 -0.151 RESID 63 (K): CA 56.561 56.561 57.935 -1.374 RESID 63 (K): CB 33.477 33.477 33.560 -0.083 RESID 63 (K): H 8.019 8.019 7.642 0.377 RESID 64 (V): N 118.101 118.101 119.983 -1.882 RESID 64 (V): HA 4.564 4.564 4.623 -0.059 RESID 64 (V): CA 60.821 60.821 59.600 1.221 RESID 64 (V): CB 31.433 31.433 33.365 -1.932 RESID 64 (V): H 8.476 8.476 7.962 0.514 RESID 65 (P): HA 4.462 4.462 4.469 -0.007 RESID 65 (P): C 177.554 177.554 177.934 -0.380 RESID 65 (P): CA 64.415 64.415 64.398 0.017 RESID 65 (P): CB 31.967 31.967 32.081 -0.114 RESID 66 (N): N 114.861 114.861 119.019 -4.158 RESID 66 (N): HA 4.763 4.763 4.601 0.163 RESID 66 (N): C 175.525 175.525 174.726 0.799 RESID 66 (N): CA 53.153 53.153 54.007 -0.854 RESID 66 (N): CB 38.075 38.075 37.924 0.151 RESID 66 (N): H 8.587 8.587 8.585 0.002 RESID 67 (A): N 122.886 122.886 123.195 -0.309 RESID 67 (A): HA 4.388 4.388 4.585 -0.197 RESID 67 (A): C 177.340 177.340 177.155 0.185 RESID 67 (A): CA 52.729 52.729 51.911 0.818 RESID 67 (A): CB 18.573 18.573 19.780 -1.207 RESID 67 (A): H 7.888 7.888 7.614 0.274 RESID 68 (R): N 121.922 121.922 124.718 -2.796 RESID 68 (R): HA 4.633 4.633 4.386 0.247 RESID 68 (R): C 174.964 174.964 175.438 -0.474 RESID 68 (R): CA 55.338 55.338 54.945 0.393 RESID 68 (R): CB 30.958 30.958 30.055 0.903 RESID 68 (R): H 8.459 8.459 8.457 0.002 RESID 69 (V): N 123.012 123.012 128.348 -5.336 RESID 69 (V): HA 5.020 5.020 4.417 0.603 RESID 69 (V): C 175.498 175.498 175.405 0.093 RESID 69 (V): CA 61.025 61.025 62.031 -1.006 RESID 69 (V): CB 34.327 34.327 32.395 1.932 RESID 69 (V): H 8.498 8.498 8.505 -0.007 RESID 70 (R): N 125.842 125.842 130.348 -4.506 RESID 70 (R): HA 4.766 4.766 4.498 0.268 RESID 70 (R): C 174.724 174.724 174.805 -0.081 RESID 70 (R): CA 55.000 55.000 54.205 0.795 RESID 70 (R): CB 32.900 32.900 30.500 2.400 RESID 70 (R): H 9.037 9.037 8.569 0.468 RESID 71 (E): N 126.956 126.956 128.064 -1.108 RESID 71 (E): HA 5.378 5.378 4.424 0.954 RESID 71 (E): C 175.098 175.098 175.701 -0.603 RESID 71 (E): CA 54.704 54.704 56.431 -1.727 RESID 71 (E): CB 30.803 30.803 30.205 0.598 RESID 71 (E): H 9.178 9.178 8.667 0.511 RESID 72 (T): N 117.998 117.998 124.534 -6.536 RESID 72 (T): HA 4.670 4.670 4.636 0.034 RESID 72 (T): C 172.561 172.561 173.089 -0.528 RESID 72 (T): CA 60.856 60.856 61.630 -0.774 RESID 72 (T): CB 71.578 71.578 69.648 1.930 RESID 72 (T): H 9.028 9.028 8.663 0.365 RESID 73 (E): N 123.883 123.883 127.828 -3.945 RESID 73 (E): HA 4.550 4.550 4.775 -0.225 RESID 73 (E): C 176.432 176.432 176.975 -0.543 RESID 73 (E): CA 55.219 55.219 53.990 1.229 RESID 73 (E): CB 30.529 30.529 31.463 -0.934 RESID 73 (E): H 8.549 8.549 8.945 -0.396 RESID 74 (T): N 117.513 117.513 119.611 -2.098 RESID 74 (T): HA 4.309 4.309 4.371 -0.062 RESID 74 (T): C 174.911 174.911 174.893 0.018 RESID 74 (T): CA 61.789 61.789 61.302 0.487 RESID 74 (T): CB 69.590 69.590 67.856 1.734 RESID 74 (T): H 8.427 8.427 8.110 0.317 RESID 75 (G): N 111.048 111.048 112.777 -1.729 RESID 75 (G): C 174.270 174.270 174.869 -0.599 RESID 75 (G): CA 45.142 45.142 45.492 -0.350 RESID 75 (G): H 8.400 8.400 7.880 0.520 RESID 76 (S): N 115.611 115.611 116.430 -0.819 RESID 76 (S): HA 4.369 4.369 4.467 -0.098 RESID 76 (S): C 174.831 174.831 174.857 -0.026 RESID 76 (S): CA 58.402 58.402 58.657 -0.255 RESID 76 (S): CB 63.701 63.701 63.393 0.308 RESID 76 (S): H 8.249 8.249 8.308 -0.059 RESID 77 (L): N 123.994 123.994 120.114 3.880 RESID 77 (L): HA 4.281 4.281 4.750 -0.469 RESID 77 (L): C 177.314 177.314 175.780 1.534 RESID 77 (L): CA 55.022 55.022 54.252 0.770 RESID 77 (L): CB 41.943 41.943 41.119 0.824 RESID 77 (L): H 8.310 8.310 7.528 0.782 RESID 78 (E): N 120.798 120.798 122.532 -1.734 RESID 78 (E): HA 4.150 4.150 4.537 -0.387 RESID 78 (E): C 176.192 176.192 176.499 -0.307 RESID 78 (E): CA 56.511 56.511 54.973 1.538 RESID 78 (E): CB 29.801 29.801 31.608 -1.806 RESID 78 (E): H 8.202 8.202 8.496 -0.294 RESID 79 (H): N 118.993 118.993 120.442 -1.449 RESID 79 (H): HA 4.650 4.650 4.654 -0.004 RESID 79 (H): C 174.163 174.163 174.688 -0.525 RESID 79 (H): CA 55.352 55.352 56.051 -0.699 RESID 79 (H): CB 28.694 28.694 27.935 0.759 RESID 79 (H): H 8.492 8.492 8.777 -0.285 RESID 80 (H): N 119.027 119.027 123.728 -4.701 RESID 80 (H): HA 4.652 4.652 4.642 0.010 RESID 80 (H): C 174.136 174.136 174.305 -0.169 RESID 80 (H): CA 55.057 55.057 56.124 -1.067 RESID 80 (H): CB 28.548 28.548 30.051 -1.503 RESID 80 (H): H 8.545 8.545 8.022 0.523 RESID 81 (H): N 119.621 119.621 124.980 -5.359 RESID 81 (H): HA 4.671 4.671 4.767 -0.096 RESID 81 (H): C 174.163 174.163 174.317 -0.154 RESID 81 (H): CA 55.163 55.163 55.882 -0.719 RESID 81 (H): CB 28.669 28.669 31.936 -3.267 RESID 81 (H): H 8.665 8.665 8.380 0.285 RESID 82 (H): N 120.375 120.375 123.778 -3.403 RESID 82 (H): HA 4.687 4.687 4.402 0.285 RESID 82 (H): C 173.896 173.896 174.864 -0.968 RESID 82 (H): CA 55.182 55.182 55.687 -0.505 RESID 82 (H): CB 28.792 28.792 29.509 -0.717 RESID 82 (H): H 8.703 8.703 8.319 0.384 RESID 83 (H): N 120.673 120.673 127.176 -6.503 RESID 83 (H): HA 4.680 4.680 4.527 0.153 RESID 83 (H): C 173.442 173.442 175.101 -1.659 RESID 83 (H): CA 55.314 55.314 56.499 -1.185 RESID 83 (H): CB 28.703 28.703 28.512 0.191 RESID 83 (H): H 8.597 8.597 8.740 -0.143 N HA C CA CB H RESID 3 (Q): -1.617 0.101 -1.621 1.171 -0.432 0.052 RESID 4 (W): -1.937 0.009 -0.346 2.130 2.003 -0.031 RESID 5 (Q): -4.616 0.098 -0.164 -0.057 0.857 0.040 RESID 6 (I): -5.039 -0.135 -1.598 -0.742 1.516 0.608 RESID 7 (K): 1.071 0.374 -0.416 -0.393 0.460 0.414 RESID 8 (I): -3.057 0.405 -1.014 -0.675 2.686 0.574 RESID 9 (Y): -4.725 0.555 0.420 -1.319 2.309 0.382 RESID 10 (S): -3.023 -0.213 0.623 0.555 -0.886 -0.393 RESID 11 (E): 0.783 0.124 -1.807 -0.294 -0.963 0.167 RESID 12 (N): -4.602 0.049 ----- 2.428 -0.432 -0.062 RESID 13 (E): ----- 0.270 ----- -0.759 -0.540 ----- RESID 14 (R): ----- -0.064 ----- 1.005 1.024 ----- RESID 15 (E): ----- 0.035 -0.375 0.027 -0.078 -0.281 RESID 16 (F): 0.316 -0.158 -0.497 1.014 -0.586 0.132 RESID 17 (R): -1.845 0.034 0.550 0.499 -0.037 0.127 RESID 18 (E): -0.579 0.060 -0.161 -0.217 -0.500 0.130 RESID 19 (L): 1.793 -0.104 -1.138 0.075 0.506 0.563 RESID 20 (I): 1.510 -0.020 -0.621 0.451 -0.226 0.892 RESID 21 (E): -0.552 -0.014 0.079 0.313 -1.122 -0.003 RESID 22 (R): -2.017 0.033 0.908 0.196 -0.376 -0.303 RESID 23 (L): 1.348 -0.167 1.412 0.118 -0.381 0.619 RESID 24 (E): 1.111 -0.065 0.099 0.433 -0.482 0.698 RESID 25 (E): -2.263 -0.038 0.630 -0.654 -0.999 -0.218 RESID 26 (E): -1.423 -0.293 -0.222 1.424 -0.614 -0.129 RESID 27 (R): -4.428 0.038 ----- -0.759 1.643 -0.471 RESID 28 (P): ----- 0.103 -0.114 0.634 2.536 ----- RESID 29 (S): 2.463 0.209 0.228 1.113 0.916 0.592 RESID 30 (V): -1.545 0.562 -1.618 -3.107 1.331 0.415 RESID 31 (Q): -2.020 0.356 -0.446 -1.177 0.684 -0.068 RESID 32 (Y): 1.769 -0.038 -0.863 0.262 -0.032 0.303 RESID 33 (T): -3.515 0.045 0.263 -1.299 0.202 0.047 RESID 34 (E): -1.993 0.409 -1.069 -1.009 0.654 0.497 RESID 35 (T): -5.434 0.107 -0.060 -0.990 0.294 0.269 RESID 36 (T): -4.532 0.752 0.318 -1.973 1.291 -0.273 RESID 37 (R): -3.434 0.082 0.274 0.832 1.909 0.264 RESID 38 (N): 0.707 -0.012 -0.028 0.037 -0.215 0.469 RESID 39 (G): 0.755 ----- -0.409 0.294 ----- 0.483 RESID 40 (R): -3.872 0.421 -0.983 -0.446 1.444 -0.042 RESID 41 (R): -1.105 0.530 -0.360 -0.679 1.368 0.381 RESID 42 (Q): -1.368 0.393 -0.258 0.296 1.510 0.118 RESID 43 (L): -0.455 0.501 -0.503 -0.569 2.262 0.718 RESID 44 (T): -6.496 0.246 -0.360 -1.075 1.251 0.028 RESID 45 (I): 0.361 0.001 -0.943 -0.156 1.273 0.742 RESID 46 (R): 0.628 0.388 0.834 -0.701 -0.157 -0.110 RESID 47 (S): -2.907 -0.335 0.041 1.474 -0.988 -0.235 RESID 48 (N): 0.140 0.273 -0.107 -0.032 -1.558 0.161 RESID 49 (D): 2.052 0.225 -1.076 -0.040 -0.580 1.011 RESID 50 (K): 5.041 -0.390 -0.737 -0.747 -0.112 0.182 RESID 51 (N): -1.269 -0.104 0.913 -0.369 -0.724 -0.077 RESID 52 (E): -0.823 0.018 -0.995 -0.368 -1.250 -0.366 RESID 53 (V): 0.262 -0.427 -0.387 1.250 -0.797 -0.004 RESID 54 (D): -1.384 -0.052 1.076 -0.441 -1.491 0.288 RESID 55 (R): 1.703 -0.330 0.949 1.493 -0.026 -0.023 RESID 56 (I): 2.193 -0.218 0.370 0.495 -0.773 1.050 RESID 57 (L): -0.991 -0.082 -0.058 0.181 -0.497 0.556 RESID 58 (E): 0.103 0.055 0.449 0.069 -0.695 -0.603 RESID 59 (E): -0.744 -0.055 0.655 0.516 -0.714 0.274 RESID 60 (V): 0.389 -0.207 0.238 0.322 -0.518 0.785 RESID 61 (R): 2.064 -0.128 0.338 1.014 0.489 0.128 RESID 62 (R): -2.462 -0.236 -0.094 0.640 0.555 0.040 RESID 63 (K): -1.899 0.001 -0.151 -1.374 -0.083 0.377 RESID 64 (V): -1.882 -0.059 ----- 1.221 -1.932 0.514 RESID 65 (P): ----- -0.007 -0.380 0.017 -0.114 ----- RESID 66 (N): -4.158 0.163 0.799 -0.854 0.151 0.002 RESID 67 (A): -0.309 -0.197 0.185 0.818 -1.207 0.274 RESID 68 (R): -2.796 0.247 -0.474 0.393 0.903 0.002 RESID 69 (V): -5.336 0.603 0.093 -1.006 1.932 -0.007 RESID 70 (R): -4.506 0.268 -0.081 0.795 2.400 0.468 RESID 71 (E): -1.108 0.954 -0.603 -1.727 0.598 0.511 RESID 72 (T): -6.536 0.034 -0.528 -0.774 1.930 0.365 RESID 73 (E): -3.945 -0.225 -0.543 1.229 -0.934 -0.396 RESID 74 (T): -2.098 -0.062 0.018 0.487 1.734 0.317 RESID 75 (G): -1.729 ----- -0.599 -0.350 ----- 0.520 RESID 76 (S): -0.819 -0.098 -0.026 -0.255 0.308 -0.059 RESID 77 (L): 3.880 -0.469 1.534 0.770 0.824 0.782 RESID 78 (E): -1.734 -0.387 -0.307 1.538 -1.806 -0.294 RESID 79 (H): -1.449 -0.004 -0.525 -0.699 0.759 -0.285 RESID 80 (H): -4.701 0.010 -0.169 -1.067 -1.503 0.523 RESID 81 (H): -5.359 -0.096 -0.154 -0.719 -3.267 0.285 RESID 82 (H): -3.403 0.285 -0.968 -0.505 -0.717 0.384 RESID 83 (H): -6.503 0.153 -1.659 -1.185 0.191 -0.143 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 76 Average Difference: 1.525 +/- 2.517 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 79 Average Difference: -0.064 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.843 ppm Count: 77 Average Difference: 0.236 +/- 0.815 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 82 Average Difference: 0.036 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 79 Average Difference: -0.169 +/- 1.191 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 77 Average Difference: -0.203 +/- 0.364 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): C 168.636 168.636 171.960 -3.324 RESID 2 (G): CA 42.933 42.933 44.304 -1.371 RESID 3 (Q): N 118.136 118.136 121.759 -3.623 RESID 3 (Q): HA 4.603 4.603 4.400 0.203 RESID 3 (Q): C 173.682 173.682 175.702 -2.020 RESID 3 (Q): CA 55.895 55.895 54.636 1.259 RESID 3 (Q): CB 31.096 31.096 30.496 0.600 RESID 3 (Q): H 7.989 7.989 8.049 -0.060 RESID 4 (W): N 124.214 124.214 126.526 -2.312 RESID 4 (W): HA 5.145 5.145 5.052 0.093 RESID 4 (W): C 175.151 175.151 176.321 -1.170 RESID 4 (W): CA 58.000 58.000 56.710 1.290 RESID 4 (W): CB 32.615 32.615 31.180 1.435 RESID 4 (W): H 8.964 8.964 8.429 0.535 RESID 5 (Q): N 120.419 120.419 121.007 -0.588 RESID 5 (Q): HA 5.576 5.576 5.417 0.159 RESID 5 (Q): C 174.670 174.670 174.590 0.080 RESID 5 (Q): CA 53.964 53.964 54.824 -0.860 RESID 5 (Q): CB 32.615 32.615 32.720 -0.105 RESID 5 (Q): H 9.100 9.100 9.188 -0.088 RESID 6 (I): N 123.595 123.595 129.562 -5.967 RESID 6 (I): HA 4.873 4.873 4.490 0.383 RESID 6 (I): C 174.190 174.190 175.155 -0.965 RESID 6 (I): CA 59.648 59.648 60.850 -1.202 RESID 6 (I): CB 41.291 41.291 38.254 3.037 RESID 6 (I): H 9.324 9.324 9.214 0.110 RESID 7 (K): N 126.672 126.672 129.146 -2.474 RESID 7 (K): HA 5.344 5.344 4.756 0.588 RESID 7 (K): C 175.017 175.017 175.676 -0.659 RESID 7 (K): CA 54.964 54.964 55.412 -0.448 RESID 7 (K): CB 35.036 35.036 33.152 1.884 RESID 7 (K): H 8.856 8.856 8.673 0.183 RESID 8 (I): N 122.466 122.466 125.972 -3.506 RESID 8 (I): HA 4.910 4.910 4.403 0.507 RESID 8 (I): C 174.430 174.430 175.294 -0.864 RESID 8 (I): CA 59.979 59.979 60.554 -0.575 RESID 8 (I): CB 41.386 41.386 38.348 3.038 RESID 8 (I): H 8.934 8.934 8.499 0.435 RESID 9 (Y): N 125.263 125.263 129.681 -4.418 RESID 9 (Y): HA 5.275 5.275 5.005 0.270 RESID 9 (Y): C 175.390 175.390 175.371 0.019 RESID 9 (Y): CA 56.600 56.600 56.919 -0.320 RESID 9 (Y): CB 40.120 40.120 38.299 1.821 RESID 9 (Y): H 9.000 9.000 9.015 -0.015 RESID 10 (S): N 115.822 115.822 116.897 -1.075 RESID 10 (S): HA 4.636 4.636 4.985 -0.349 RESID 10 (S): C 174.083 174.083 174.836 -0.753 RESID 10 (S): CA 57.986 57.986 56.334 1.651 RESID 10 (S): CB 64.962 64.962 64.510 0.452 RESID 10 (S): H 8.206 8.206 8.059 0.147 RESID 11 (E): N 123.684 123.684 121.627 2.057 RESID 11 (E): HA 4.461 4.461 4.178 0.283 RESID 11 (E): C 175.284 175.284 176.399 -1.115 RESID 11 (E): CA 56.717 56.717 57.008 -0.291 RESID 11 (E): CB 29.811 29.811 29.806 0.005 RESID 11 (E): H 8.812 8.812 8.767 0.045 RESID 12 (N): N 115.576 115.576 119.453 -3.877 RESID 12 (N): HA 4.791 4.791 4.732 0.059 RESID 12 (N): CA 55.000 55.000 52.695 2.305 RESID 12 (N): CB 39.441 39.441 38.973 0.468 RESID 12 (N): H 8.075 8.075 8.026 0.049 RESID 13 (E): HA 4.253 4.253 3.915 0.338 RESID 13 (E): CA 59.000 59.000 59.466 -0.466 RESID 13 (E): CB 29.000 29.000 29.493 -0.493 RESID 14 (R): HA 4.028 4.028 4.106 -0.078 RESID 14 (R): CA 59.237 59.237 58.647 0.590 RESID 14 (R): CB 31.000 31.000 29.966 1.034 RESID 15 (E): HA 4.048 4.048 4.122 -0.074 RESID 15 (E): C 178.355 178.355 178.896 -0.541 RESID 15 (E): CA 59.348 59.348 58.944 0.404 RESID 15 (E): CB 29.169 29.169 29.133 0.036 RESID 15 (E): H 7.705 7.705 8.030 -0.325 RESID 16 (F): N 119.437 119.437 121.227 -1.790 RESID 16 (F): HA 4.254 4.254 4.473 -0.219 RESID 16 (F): C 176.726 176.726 176.984 -0.258 RESID 16 (F): CA 60.663 60.663 60.432 0.231 RESID 16 (F): CB 38.889 38.889 39.697 -0.808 RESID 16 (F): H 8.053 8.053 7.791 0.262 RESID 17 (R): N 117.585 117.585 118.283 -0.698 RESID 17 (R): HA 3.853 3.853 3.909 -0.056 RESID 17 (R): C 179.156 179.156 178.772 0.384 RESID 17 (R): CA 59.149 59.149 58.028 1.121 RESID 17 (R): CB 29.334 29.334 29.070 0.264 RESID 17 (R): H 8.247 8.247 8.078 0.169 RESID 18 (E): N 118.621 118.621 119.666 -1.045 RESID 18 (E): HA 4.018 4.018 3.975 0.043 RESID 18 (E): C 178.809 178.809 178.712 0.097 RESID 18 (E): CA 59.149 59.149 59.305 -0.156 RESID 18 (E): CB 28.737 28.737 29.018 -0.281 RESID 18 (E): H 8.031 8.031 8.262 -0.231 RESID 19 (L): N 121.020 121.020 119.284 1.736 RESID 19 (L): HA 3.883 3.883 3.910 -0.027 RESID 19 (L): C 177.874 177.874 178.978 -1.104 RESID 19 (L): CA 57.939 57.939 56.965 0.974 RESID 19 (L): CB 41.139 41.139 40.689 0.450 RESID 19 (L): H 7.986 7.986 7.369 0.617 RESID 20 (I): N 118.908 118.908 119.455 -0.547 RESID 20 (I): HA 3.083 3.083 3.022 0.061 RESID 20 (I): C 177.447 177.447 178.084 -0.637 RESID 20 (I): CA 64.891 64.891 65.161 -0.270 RESID 20 (I): CB 36.866 36.866 37.390 -0.524 RESID 20 (I): H 8.007 8.007 7.212 0.795 RESID 21 (E): N 117.787 117.787 119.004 -1.217 RESID 21 (E): HA 3.933 3.933 4.278 -0.345 RESID 21 (E): C 178.969 178.969 179.443 -0.474 RESID 21 (E): CA 59.098 59.098 58.879 0.219 RESID 21 (E): CB 28.250 28.250 29.456 -1.206 RESID 21 (E): H 7.747 7.747 7.691 0.056 RESID 22 (R): N 117.258 117.258 118.726 -1.468 RESID 22 (R): HA 4.125 4.125 4.289 -0.164 RESID 22 (R): C 179.556 179.556 178.696 0.860 RESID 22 (R): CA 57.709 57.709 56.454 1.255 RESID 22 (R): CB 29.283 29.283 29.562 -0.279 RESID 22 (R): H 7.579 7.579 7.774 -0.195 RESID 23 (L): N 120.111 120.111 119.672 0.439 RESID 23 (L): HA 3.917 3.917 4.101 -0.184 RESID 23 (L): C 180.090 180.090 178.556 1.534 RESID 23 (L): CA 57.477 57.477 56.520 0.957 RESID 23 (L): CB 40.795 40.795 40.554 0.241 RESID 23 (L): H 8.403 8.403 8.277 0.126 RESID 24 (E): N 117.996 117.996 118.453 -0.457 RESID 24 (E): HA 4.165 4.165 4.043 0.122 RESID 24 (E): C 177.874 177.874 179.015 -1.141 RESID 24 (E): CA 58.389 58.389 59.219 -0.830 RESID 24 (E): CB 28.608 28.608 29.540 -0.932 RESID 24 (E): H 8.400 8.400 7.339 1.061 RESID 25 (E): N 115.852 115.852 118.132 -2.280 RESID 25 (E): HA 4.301 4.301 4.123 0.178 RESID 25 (E): C 176.930 176.930 177.310 -0.380 RESID 25 (E): CA 56.288 56.288 57.317 -1.029 RESID 25 (E): CB 29.205 29.205 29.984 -0.779 RESID 25 (E): H 7.410 7.410 7.459 -0.049 RESID 26 (E): N 118.759 118.759 120.711 -1.952 RESID 26 (E): HA 4.235 4.235 4.323 -0.088 RESID 26 (E): C 175.792 175.792 175.861 -0.069 RESID 26 (E): CA 56.381 56.381 55.889 0.492 RESID 26 (E): CB 29.025 29.025 29.883 -0.858 RESID 26 (E): H 7.356 7.356 7.623 -0.267 RESID 27 (R): N 121.906 121.906 126.870 -4.964 RESID 27 (R): HA 4.525 4.525 4.370 0.155 RESID 27 (R): CA 53.261 53.261 55.014 -1.753 RESID 27 (R): CB 31.488 31.488 29.320 2.168 RESID 27 (R): H 8.009 8.009 8.459 -0.450 RESID 28 (P): HA 4.688 4.688 4.492 0.196 RESID 28 (P): C 176.219 176.219 176.775 -0.556 RESID 28 (P): CA 62.818 62.818 64.211 -1.393 RESID 28 (P): CB 34.074 34.074 32.197 1.877 RESID 29 (S): N 117.944 117.944 113.626 4.318 RESID 29 (S): HA 4.339 4.339 4.558 -0.219 RESID 29 (S): C 174.530 174.530 172.824 1.706 RESID 29 (S): CA 60.322 60.322 58.452 1.870 RESID 29 (S): CB 63.372 63.372 63.520 -0.148 RESID 29 (S): H 8.640 8.640 8.070 0.570 RESID 30 (V): N 121.195 121.195 125.428 -4.233 RESID 30 (V): HA 4.444 4.444 4.046 0.398 RESID 30 (V): C 174.884 174.884 176.013 -1.129 RESID 30 (V): CA 60.616 60.616 62.199 -1.583 RESID 30 (V): CB 33.629 33.629 32.066 1.563 RESID 30 (V): H 8.336 8.336 8.603 -0.267 RESID 31 (Q): N 124.366 124.366 127.034 -2.668 RESID 31 (Q): HA 4.550 4.550 4.329 0.221 RESID 31 (Q): C 174.483 174.483 174.814 -0.331 RESID 31 (Q): CA 55.362 55.362 55.633 -0.271 RESID 31 (Q): CB 29.747 29.747 28.703 1.044 RESID 31 (Q): H 8.661 8.661 8.459 0.202 RESID 32 (Y): N 119.240 119.240 120.954 -1.714 RESID 32 (Y): HA 5.773 5.773 5.711 0.062 RESID 32 (Y): C 173.869 173.869 174.619 -0.750 RESID 32 (Y): CA 55.533 55.533 55.239 0.294 RESID 32 (Y): CB 42.044 42.044 41.717 0.327 RESID 32 (Y): H 8.098 8.098 7.925 0.173 RESID 33 (T): N 113.095 113.095 117.738 -4.643 RESID 33 (T): HA 4.556 4.556 4.542 0.014 RESID 33 (T): C 173.095 173.095 172.797 0.298 RESID 33 (T): CA 60.711 60.711 61.863 -1.152 RESID 33 (T): CB 71.828 71.828 72.282 -0.454 RESID 33 (T): H 8.741 8.741 8.515 0.226 RESID 34 (E): N 126.281 126.281 127.289 -1.008 RESID 34 (E): HA 5.520 5.520 5.253 0.267 RESID 34 (E): C 175.017 175.017 176.039 -1.022 RESID 34 (E): CA 54.673 54.673 55.888 -1.215 RESID 34 (E): CB 31.618 31.618 30.768 0.850 RESID 34 (E): H 9.205 9.205 8.751 0.454 RESID 35 (T): N 117.827 117.827 124.635 -6.808 RESID 35 (T): HA 4.713 4.713 4.724 -0.011 RESID 35 (T): C 172.908 172.908 173.572 -0.664 RESID 35 (T): CA 60.514 60.514 61.856 -1.342 RESID 35 (T): CB 71.081 71.081 70.954 0.127 RESID 35 (T): H 8.866 8.866 8.806 0.060 RESID 36 (T): N 117.798 117.798 124.363 -6.565 RESID 36 (T): HA 4.980 4.980 4.646 0.334 RESID 36 (T): C 173.869 173.869 174.149 -0.280 RESID 36 (T): CA 61.482 61.482 62.987 -1.505 RESID 36 (T): CB 69.884 69.884 69.011 0.873 RESID 36 (T): H 8.454 8.454 8.630 -0.176 RESID 37 (R): N 125.152 125.152 127.322 -2.170 RESID 37 (R): HA 4.529 4.529 4.531 -0.002 RESID 37 (R): C 176.085 176.085 175.372 0.713 RESID 37 (R): CA 55.281 55.281 54.243 1.038 RESID 37 (R): CB 31.988 31.988 31.193 0.795 RESID 37 (R): H 8.450 8.450 8.422 0.028 RESID 38 (N): N 124.576 124.576 123.508 1.068 RESID 38 (N): HA 4.408 4.408 4.403 0.005 RESID 38 (N): C 175.017 175.017 175.159 -0.142 RESID 38 (N): CA 54.156 54.156 53.523 0.633 RESID 38 (N): CB 37.252 37.252 37.767 -0.515 RESID 38 (N): H 9.581 9.581 9.417 0.164 RESID 39 (G): N 103.892 103.892 102.904 0.988 RESID 39 (G): C 173.522 173.522 174.102 -0.580 RESID 39 (G): CA 45.159 45.159 44.867 0.292 RESID 39 (G): H 8.607 8.607 8.377 0.230 RESID 40 (R): N 120.550 120.550 123.190 -2.640 RESID 40 (R): HA 4.625 4.625 4.263 0.362 RESID 40 (R): C 175.071 175.071 175.595 -0.524 RESID 40 (R): CA 55.235 55.235 55.432 -0.197 RESID 40 (R): CB 31.466 31.466 30.688 0.778 RESID 40 (R): H 7.794 7.794 7.701 0.093 RESID 41 (R): N 124.986 124.986 125.367 -0.381 RESID 41 (R): HA 4.650 4.650 4.053 0.597 RESID 41 (R): C 175.071 175.071 175.233 -0.162 RESID 41 (R): CA 55.761 55.761 55.779 -0.018 RESID 41 (R): CB 30.487 30.487 29.244 1.244 RESID 41 (R): H 8.670 8.670 8.829 -0.159 RESID 42 (Q): N 121.577 121.577 122.643 -1.066 RESID 42 (Q): HA 5.292 5.292 5.223 0.069 RESID 42 (Q): C 174.163 174.163 174.485 -0.322 RESID 42 (Q): CA 53.814 53.814 53.554 0.259 RESID 42 (Q): CB 32.463 32.463 31.552 0.911 RESID 42 (Q): H 8.798 8.798 8.401 0.397 RESID 43 (L): N 125.904 125.904 126.994 -1.090 RESID 43 (L): HA 5.338 5.338 5.287 0.051 RESID 43 (L): C 175.525 175.525 176.021 -0.496 RESID 43 (L): CA 53.275 53.275 53.344 -0.069 RESID 43 (L): CB 46.125 46.125 44.025 2.100 RESID 43 (L): H 9.067 9.067 8.692 0.375 RESID 44 (T): N 119.669 119.669 125.510 -5.841 RESID 44 (T): HA 5.247 5.247 4.584 0.663 RESID 44 (T): C 173.843 173.843 173.592 0.251 RESID 44 (T): CA 61.850 61.850 63.299 -1.449 RESID 44 (T): CB 69.934 69.934 68.394 1.540 RESID 44 (T): H 8.863 8.863 8.946 -0.083 RESID 45 (I): N 128.542 128.542 129.391 -0.849 RESID 45 (I): HA 4.773 4.773 4.730 0.043 RESID 45 (I): C 174.323 174.323 174.913 -0.590 RESID 45 (I): CA 60.209 60.209 60.150 0.059 RESID 45 (I): CB 41.435 41.435 39.172 2.263 RESID 45 (I): H 9.473 9.473 8.813 0.660 RESID 46 (R): N 125.510 125.510 128.363 -2.853 RESID 46 (R): HA 5.504 5.504 5.148 0.356 RESID 46 (R): C 175.231 175.231 175.503 -0.272 RESID 46 (R): CA 54.470 54.470 55.342 -0.872 RESID 46 (R): CB 33.049 33.049 31.054 1.995 RESID 46 (R): H 8.834 8.834 8.343 0.491 RESID 47 (S): N 113.644 113.644 116.696 -3.052 RESID 47 (S): HA 4.785 4.785 5.157 -0.372 RESID 47 (S): C 173.442 173.442 174.537 -1.095 RESID 47 (S): CA 57.876 57.876 55.992 1.884 RESID 47 (S): CB 65.013 65.013 65.619 -0.606 RESID 47 (S): H 8.538 8.538 8.408 0.130 RESID 48 (N): N 124.083 124.083 118.342 5.741 RESID 48 (N): HA 5.499 5.499 5.295 0.204 RESID 48 (N): C 174.430 174.430 174.737 -0.307 RESID 48 (N): CA 53.083 53.083 52.938 0.145 RESID 48 (N): CB 39.001 39.001 40.601 -1.600 RESID 48 (N): H 8.956 8.956 8.693 0.263 RESID 49 (D): N 121.236 121.236 119.159 2.077 RESID 49 (D): HA 4.960 4.960 4.653 0.307 RESID 49 (D): C 174.777 174.777 175.174 -0.397 RESID 49 (D): CA 52.535 52.535 52.744 -0.209 RESID 49 (D): CB 42.745 42.745 43.098 -0.353 RESID 49 (D): H 8.547 8.547 7.515 1.032 RESID 50 (K): N 128.272 128.272 122.537 5.735 RESID 50 (K): HA 2.878 2.878 3.502 -0.624 RESID 50 (K): C 177.047 177.047 178.443 -1.396 RESID 50 (K): CA 58.544 58.544 59.472 -0.928 RESID 50 (K): CB 31.967 31.967 32.444 -0.477 RESID 50 (K): H 8.684 8.684 8.265 0.419 RESID 51 (N): N 114.771 114.771 116.838 -2.067 RESID 51 (N): HA 4.287 4.287 4.385 -0.098 RESID 51 (N): C 177.928 177.928 177.266 0.662 RESID 51 (N): CA 56.083 56.083 55.841 0.242 RESID 51 (N): CB 37.575 37.575 38.388 -0.813 RESID 51 (N): H 8.042 8.042 8.138 -0.096 RESID 52 (E): N 121.020 121.020 121.765 -0.745 RESID 52 (E): HA 4.006 4.006 3.931 0.075 RESID 52 (E): C 177.581 177.581 178.052 -0.471 RESID 52 (E): CA 58.916 58.916 59.239 -0.323 RESID 52 (E): CB 28.434 28.434 29.763 -1.329 RESID 52 (E): H 7.609 7.609 7.678 -0.069 RESID 53 (V): N 119.048 119.048 119.628 -0.580 RESID 53 (V): HA 3.328 3.328 3.558 -0.230 RESID 53 (V): C 176.860 176.860 177.383 -0.523 RESID 53 (V): CA 66.555 66.555 65.900 0.655 RESID 53 (V): CB 30.760 30.760 31.747 -0.987 RESID 53 (V): H 7.679 7.679 7.532 0.147 RESID 54 (D): N 118.766 118.766 118.919 -0.153 RESID 54 (D): HA 4.250 4.250 4.289 -0.039 RESID 54 (D): C 178.969 178.969 178.174 0.795 RESID 54 (D): CA 57.245 57.245 57.594 -0.349 RESID 54 (D): CB 39.258 39.258 40.900 -1.642 RESID 54 (D): H 8.153 8.153 8.001 0.152 RESID 55 (R): N 120.845 120.845 119.719 1.126 RESID 55 (R): HA 4.060 4.060 4.280 -0.220 RESID 55 (R): C 179.263 179.263 178.691 0.572 RESID 55 (R): CA 59.357 59.357 58.245 1.112 RESID 55 (R): CB 29.778 29.778 29.763 0.015 RESID 55 (R): H 7.675 7.675 7.455 0.220 RESID 56 (I): N 121.195 121.195 119.999 1.196 RESID 56 (I): HA 3.621 3.621 3.704 -0.083 RESID 56 (I): C 177.794 177.794 177.772 0.022 RESID 56 (I): CA 64.787 64.787 65.396 -0.609 RESID 56 (I): CB 37.398 37.398 37.845 -0.447 RESID 56 (I): H 8.302 8.302 7.805 0.497 RESID 57 (L): N 119.554 119.554 120.624 -1.070 RESID 57 (L): HA 3.823 3.823 3.933 -0.110 RESID 57 (L): C 178.969 178.969 178.497 0.472 RESID 57 (L): CA 58.403 58.403 58.144 0.259 RESID 57 (L): CB 41.141 41.141 41.985 -0.844 RESID 57 (L): H 8.555 8.555 8.046 0.509 RESID 58 (E): N 117.828 117.828 117.202 0.626 RESID 58 (E): HA 4.035 4.035 4.004 0.031 RESID 58 (E): C 178.515 178.515 178.767 -0.252 RESID 58 (E): CA 59.113 59.113 58.959 0.153 RESID 58 (E): CB 28.489 28.489 29.213 -0.724 RESID 58 (E): H 7.693 7.693 7.953 -0.260 RESID 59 (E): N 119.258 119.258 120.546 -1.288 RESID 59 (E): HA 4.038 4.038 4.144 -0.106 RESID 59 (E): C 179.076 179.076 178.716 0.360 RESID 59 (E): CA 58.896 58.896 58.519 0.377 RESID 59 (E): CB 28.622 28.622 29.477 -0.855 RESID 59 (E): H 7.818 7.818 7.782 0.036 RESID 60 (V): N 119.251 119.251 119.745 -0.494 RESID 60 (V): HA 3.454 3.454 3.695 -0.241 RESID 60 (V): C 177.153 177.153 177.146 0.007 RESID 60 (V): CA 66.286 66.286 65.599 0.687 RESID 60 (V): CB 31.310 31.310 31.488 -0.178 RESID 60 (V): H 8.648 8.648 8.072 0.576 RESID 61 (R): N 117.466 117.466 118.189 -0.723 RESID 61 (R): HA 4.043 4.043 4.157 -0.114 RESID 61 (R): C 177.821 177.821 178.048 -0.227 RESID 61 (R): CA 58.917 58.917 57.913 1.004 RESID 61 (R): CB 29.625 29.625 29.246 0.379 RESID 61 (R): H 7.976 7.976 7.522 0.454 RESID 62 (R): N 115.261 115.261 118.158 -2.897 RESID 62 (R): HA 4.139 4.139 4.200 -0.061 RESID 62 (R): C 177.848 177.848 178.168 -0.320 RESID 62 (R): CA 57.864 57.864 57.923 -0.059 RESID 62 (R): CB 30.623 30.623 29.764 0.859 RESID 62 (R): H 7.551 7.551 7.450 0.101 RESID 63 (K): N 116.374 116.374 116.044 0.330 RESID 63 (K): HA 4.371 4.371 4.248 0.123 RESID 63 (K): C 176.860 176.860 177.029 -0.169 RESID 63 (K): CA 56.561 56.561 57.140 -0.579 RESID 63 (K): CB 33.477 33.477 33.507 -0.029 RESID 63 (K): H 8.019 8.019 7.912 0.107 RESID 64 (V): N 118.101 118.101 118.214 -0.113 RESID 64 (V): HA 4.564 4.564 4.581 -0.017 RESID 64 (V): CA 60.821 60.821 58.830 1.991 RESID 64 (V): CB 31.433 31.433 34.284 -2.851 RESID 64 (V): H 8.476 8.476 7.896 0.580 RESID 65 (P): HA 4.462 4.462 4.383 0.079 RESID 65 (P): C 177.554 177.554 177.733 -0.179 RESID 65 (P): CA 64.415 64.415 64.743 -0.328 RESID 65 (P): CB 31.967 31.967 32.102 -0.135 RESID 66 (N): N 114.861 114.861 116.370 -1.509 RESID 66 (N): HA 4.763 4.763 4.673 0.090 RESID 66 (N): C 175.525 175.525 174.545 0.980 RESID 66 (N): CA 53.153 53.153 53.655 -0.502 RESID 66 (N): CB 38.075 38.075 38.273 -0.198 RESID 66 (N): H 8.587 8.587 8.407 0.180 RESID 67 (A): N 122.886 122.886 123.711 -0.825 RESID 67 (A): HA 4.388 4.388 4.532 -0.144 RESID 67 (A): C 177.340 177.340 177.399 -0.059 RESID 67 (A): CA 52.729 52.729 52.172 0.557 RESID 67 (A): CB 18.573 18.573 19.252 -0.679 RESID 67 (A): H 7.888 7.888 7.202 0.686 RESID 68 (R): N 121.922 121.922 127.046 -5.124 RESID 68 (R): HA 4.633 4.633 4.315 0.318 RESID 68 (R): C 174.964 174.964 175.391 -0.427 RESID 68 (R): CA 55.338 55.338 55.270 0.068 RESID 68 (R): CB 30.958 30.958 29.767 1.191 RESID 68 (R): H 8.459 8.459 8.483 -0.024 RESID 69 (V): N 123.012 123.012 126.935 -3.923 RESID 69 (V): HA 5.020 5.020 4.594 0.426 RESID 69 (V): C 175.498 175.498 175.849 -0.351 RESID 69 (V): CA 61.025 61.025 62.169 -1.144 RESID 69 (V): CB 34.327 34.327 32.845 1.482 RESID 69 (V): H 8.498 8.498 8.125 0.373 RESID 70 (R): N 125.842 125.842 130.072 -4.230 RESID 70 (R): HA 4.766 4.766 4.682 0.084 RESID 70 (R): C 174.724 174.724 174.466 0.258 RESID 70 (R): CA 55.000 55.000 54.646 0.354 RESID 70 (R): CB 32.900 32.900 32.161 0.739 RESID 70 (R): H 9.037 9.037 8.486 0.551 RESID 71 (E): N 126.956 126.956 127.939 -0.983 RESID 71 (E): HA 5.378 5.378 5.194 0.184 RESID 71 (E): C 175.098 175.098 176.212 -1.114 RESID 71 (E): CA 54.704 54.704 54.739 -0.035 RESID 71 (E): CB 30.803 30.803 31.363 -0.560 RESID 71 (E): H 9.178 9.178 8.785 0.393 RESID 72 (T): N 117.998 117.998 117.496 0.502 RESID 72 (T): HA 4.670 4.670 4.647 0.023 RESID 72 (T): C 172.561 172.561 173.808 -1.247 RESID 72 (T): CA 60.856 60.856 60.738 0.118 RESID 72 (T): CB 71.578 71.578 70.559 1.019 RESID 72 (T): H 9.028 9.028 8.678 0.350 RESID 73 (E): N 123.883 123.883 127.729 -3.846 RESID 73 (E): HA 4.550 4.550 4.080 0.470 RESID 73 (E): C 176.432 176.432 176.139 0.293 RESID 73 (E): CA 55.219 55.219 55.897 -0.678 RESID 73 (E): CB 30.529 30.529 29.757 0.772 RESID 73 (E): H 8.549 8.549 8.873 -0.324 RESID 74 (T): N 117.513 117.513 125.307 -7.794 RESID 74 (T): HA 4.309 4.309 4.368 -0.059 RESID 74 (T): C 174.911 174.911 173.453 1.458 RESID 74 (T): CA 61.789 61.789 62.443 -0.654 RESID 74 (T): CB 69.590 69.590 67.280 2.310 RESID 74 (T): H 8.427 8.427 8.384 0.043 RESID 75 (G): N 111.048 111.048 110.545 0.503 RESID 75 (G): C 174.270 174.270 173.676 0.594 RESID 75 (G): CA 45.142 45.142 45.274 -0.132 RESID 75 (G): H 8.400 8.400 7.537 0.863 RESID 76 (S): N 115.611 115.611 115.626 -0.015 RESID 76 (S): HA 4.369 4.369 4.794 -0.425 RESID 76 (S): C 174.831 174.831 175.532 -0.701 RESID 76 (S): CA 58.402 58.402 57.177 1.225 RESID 76 (S): CB 63.701 63.701 63.589 0.112 RESID 76 (S): H 8.249 8.249 8.269 -0.020 RESID 77 (L): N 123.994 123.994 119.858 4.136 RESID 77 (L): HA 4.281 4.281 4.541 -0.260 RESID 77 (L): C 177.314 177.314 175.960 1.354 RESID 77 (L): CA 55.022 55.022 55.190 -0.168 RESID 77 (L): CB 41.943 41.943 40.560 1.383 RESID 77 (L): H 8.310 8.310 7.785 0.525 RESID 78 (E): N 120.798 120.798 123.263 -2.465 RESID 78 (E): HA 4.150 4.150 4.522 -0.372 RESID 78 (E): C 176.192 176.192 176.600 -0.408 RESID 78 (E): CA 56.511 56.511 54.827 1.684 RESID 78 (E): CB 29.801 29.801 32.079 -2.278 RESID 78 (E): H 8.202 8.202 8.284 -0.082 RESID 79 (H): N 118.993 118.993 119.210 -0.217 RESID 79 (H): HA 4.650 4.650 4.757 -0.107 RESID 79 (H): C 174.163 174.163 174.480 -0.317 RESID 79 (H): CA 55.352 55.352 55.794 -0.442 RESID 79 (H): CB 28.694 28.694 29.660 -0.966 RESID 79 (H): H 8.492 8.492 8.395 0.097 RESID 80 (H): N 119.027 119.027 118.444 0.583 RESID 80 (H): HA 4.652 4.652 4.297 0.355 RESID 80 (H): C 174.136 174.136 173.439 0.697 RESID 80 (H): CA 55.057 55.057 56.420 -1.363 RESID 80 (H): CB 28.548 28.548 28.548 -0.000 RESID 80 (H): H 8.545 8.545 8.418 0.127 RESID 81 (H): N 119.621 119.621 117.637 1.984 RESID 81 (H): HA 4.671 4.671 4.607 0.064 RESID 81 (H): C 174.163 174.163 174.009 0.154 RESID 81 (H): CA 55.163 55.163 56.155 -0.992 RESID 81 (H): CB 28.669 28.669 29.926 -1.257 RESID 81 (H): H 8.665 8.665 8.310 0.355 RESID 82 (H): N 120.375 120.375 119.669 0.706 RESID 82 (H): HA 4.687 4.687 4.521 0.166 RESID 82 (H): C 173.896 173.896 174.310 -0.414 RESID 82 (H): CA 55.182 55.182 54.978 0.204 RESID 82 (H): CB 28.792 28.792 30.457 -1.665 RESID 82 (H): H 8.703 8.703 8.520 0.183 RESID 83 (H): N 120.673 120.673 121.144 -0.471 RESID 83 (H): HA 4.680 4.680 4.532 0.148 RESID 83 (H): C 173.442 173.442 174.992 -1.550 RESID 83 (H): CA 55.314 55.314 56.829 -1.515 RESID 83 (H): CB 28.703 28.703 30.358 -1.655 RESID 83 (H): H 8.597 8.597 9.055 -0.458 N HA C CA CB H RESID 3 (Q): -3.623 0.203 -2.020 1.259 0.600 -0.060 RESID 4 (W): -2.312 0.093 -1.170 1.290 1.435 0.535 RESID 5 (Q): -0.588 0.159 0.080 -0.860 -0.105 -0.088 RESID 6 (I): -5.967 0.383 -0.965 -1.202 3.037 0.110 RESID 7 (K): -2.474 0.588 -0.659 -0.448 1.884 0.183 RESID 8 (I): -3.506 0.507 -0.864 -0.575 3.038 0.435 RESID 9 (Y): -4.418 0.270 0.019 -0.320 1.821 -0.015 RESID 10 (S): -1.075 -0.349 -0.753 1.651 0.452 0.147 RESID 11 (E): 2.057 0.283 -1.115 -0.291 0.005 0.045 RESID 12 (N): -3.877 0.059 ----- 2.305 0.468 0.049 RESID 13 (E): ----- 0.338 ----- -0.466 -0.493 ----- RESID 14 (R): ----- -0.078 ----- 0.590 1.034 ----- RESID 15 (E): ----- -0.074 -0.541 0.404 0.036 -0.325 RESID 16 (F): -1.790 -0.219 -0.258 0.231 -0.808 0.262 RESID 17 (R): -0.698 -0.056 0.384 1.121 0.264 0.169 RESID 18 (E): -1.045 0.043 0.097 -0.156 -0.281 -0.231 RESID 19 (L): 1.736 -0.027 -1.104 0.974 0.450 0.617 RESID 20 (I): -0.547 0.061 -0.637 -0.270 -0.524 0.795 RESID 21 (E): -1.217 -0.345 -0.474 0.219 -1.206 0.056 RESID 22 (R): -1.468 -0.164 0.860 1.255 -0.279 -0.195 RESID 23 (L): 0.439 -0.184 1.534 0.957 0.241 0.126 RESID 24 (E): -0.457 0.122 -1.141 -0.830 -0.932 1.061 RESID 25 (E): -2.280 0.178 -0.380 -1.029 -0.779 -0.049 RESID 26 (E): -1.952 -0.088 -0.069 0.492 -0.858 -0.267 RESID 27 (R): -4.964 0.155 ----- -1.753 2.168 -0.450 RESID 28 (P): ----- 0.196 -0.556 -1.393 1.877 ----- RESID 29 (S): 4.318 -0.219 1.706 1.870 -0.148 0.570 RESID 30 (V): -4.233 0.398 -1.129 -1.583 1.563 -0.267 RESID 31 (Q): -2.668 0.221 -0.331 -0.271 1.044 0.202 RESID 32 (Y): -1.714 0.062 -0.750 0.294 0.327 0.173 RESID 33 (T): -4.643 0.014 0.298 -1.152 -0.454 0.226 RESID 34 (E): -1.008 0.267 -1.022 -1.215 0.850 0.454 RESID 35 (T): -6.808 -0.011 -0.664 -1.342 0.127 0.060 RESID 36 (T): -6.565 0.334 -0.280 -1.505 0.873 -0.176 RESID 37 (R): -2.170 -0.002 0.713 1.038 0.795 0.028 RESID 38 (N): 1.068 0.005 -0.142 0.633 -0.515 0.164 RESID 39 (G): 0.988 ----- -0.580 0.292 ----- 0.230 RESID 40 (R): -2.640 0.362 -0.524 -0.197 0.778 0.093 RESID 41 (R): -0.381 0.597 -0.162 -0.018 1.244 -0.159 RESID 42 (Q): -1.066 0.069 -0.322 0.259 0.911 0.397 RESID 43 (L): -1.090 0.051 -0.496 -0.069 2.100 0.375 RESID 44 (T): -5.841 0.663 0.251 -1.449 1.540 -0.083 RESID 45 (I): -0.849 0.043 -0.590 0.059 2.263 0.660 RESID 46 (R): -2.853 0.356 -0.272 -0.872 1.995 0.491 RESID 47 (S): -3.052 -0.372 -1.095 1.884 -0.606 0.130 RESID 48 (N): 5.741 0.204 -0.307 0.145 -1.600 0.263 RESID 49 (D): 2.077 0.307 -0.397 -0.209 -0.353 1.032 RESID 50 (K): 5.735 -0.624 -1.396 -0.928 -0.477 0.419 RESID 51 (N): -2.067 -0.098 0.662 0.242 -0.813 -0.096 RESID 52 (E): -0.745 0.075 -0.471 -0.323 -1.329 -0.069 RESID 53 (V): -0.580 -0.230 -0.523 0.655 -0.987 0.147 RESID 54 (D): -0.153 -0.039 0.795 -0.349 -1.642 0.152 RESID 55 (R): 1.126 -0.220 0.572 1.112 0.015 0.220 RESID 56 (I): 1.196 -0.083 0.022 -0.609 -0.447 0.497 RESID 57 (L): -1.070 -0.110 0.472 0.259 -0.844 0.509 RESID 58 (E): 0.626 0.031 -0.252 0.153 -0.724 -0.260 RESID 59 (E): -1.288 -0.106 0.360 0.377 -0.855 0.036 RESID 60 (V): -0.494 -0.241 0.007 0.687 -0.178 0.576 RESID 61 (R): -0.723 -0.114 -0.227 1.004 0.379 0.454 RESID 62 (R): -2.897 -0.061 -0.320 -0.059 0.859 0.101 RESID 63 (K): 0.330 0.123 -0.169 -0.579 -0.029 0.107 RESID 64 (V): -0.113 -0.017 ----- 1.991 -2.851 0.580 RESID 65 (P): ----- 0.079 -0.179 -0.328 -0.135 ----- RESID 66 (N): -1.509 0.090 0.980 -0.502 -0.198 0.180 RESID 67 (A): -0.825 -0.144 -0.059 0.557 -0.679 0.686 RESID 68 (R): -5.124 0.318 -0.427 0.068 1.191 -0.024 RESID 69 (V): -3.923 0.426 -0.351 -1.144 1.482 0.373 RESID 70 (R): -4.230 0.084 0.258 0.354 0.739 0.551 RESID 71 (E): -0.983 0.184 -1.114 -0.035 -0.560 0.393 RESID 72 (T): 0.502 0.023 -1.247 0.118 1.019 0.350 RESID 73 (E): -3.846 0.470 0.293 -0.678 0.772 -0.324 RESID 74 (T): -7.794 -0.059 1.458 -0.654 2.310 0.043 RESID 75 (G): 0.503 ----- 0.594 -0.132 ----- 0.863 RESID 76 (S): -0.015 -0.425 -0.701 1.225 0.112 -0.020 RESID 77 (L): 4.136 -0.260 1.354 -0.168 1.383 0.525 RESID 78 (E): -2.465 -0.372 -0.408 1.684 -2.278 -0.082 RESID 79 (H): -0.217 -0.107 -0.317 -0.442 -0.966 0.097 RESID 80 (H): 0.583 0.355 0.697 -1.363 -0.000 0.127 RESID 81 (H): 1.984 0.064 0.154 -0.992 -1.257 0.355 RESID 82 (H): 0.706 0.166 -0.414 0.204 -1.665 0.183 RESID 83 (H): -0.471 0.148 -1.550 -1.515 -1.655 -0.458 DATA CS_STAT_INFO N RMS: 2.911 ppm Count: 76 Average Difference: 1.283 +/- 2.630 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 79 Average Difference: -0.060 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 77 Average Difference: 0.268 +/- 0.802 ppm DATA CS_STAT_INFO CA RMS: 0.936 ppm Count: 82 Average Difference: 0.021 +/- 0.942 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 79 Average Difference: -0.190 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 77 Average Difference: -0.194 +/- 0.322 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): C 168.636 168.636 171.851 -3.215 RESID 2 (G): CA 42.933 42.933 44.760 -1.827 RESID 3 (Q): N 118.136 118.136 121.101 -2.965 RESID 3 (Q): HA 4.603 4.603 3.904 0.699 RESID 3 (Q): C 173.682 173.682 175.093 -1.411 RESID 3 (Q): CA 55.895 55.895 55.131 0.764 RESID 3 (Q): CB 31.096 31.096 29.409 1.687 RESID 3 (Q): H 7.989 7.989 7.737 0.252 RESID 4 (W): N 124.214 124.214 128.027 -3.813 RESID 4 (W): HA 5.145 5.145 4.844 0.301 RESID 4 (W): C 175.151 175.151 175.178 -0.027 RESID 4 (W): CA 58.000 58.000 56.274 1.726 RESID 4 (W): CB 32.615 32.615 30.192 2.423 RESID 4 (W): H 8.964 8.964 8.449 0.515 RESID 5 (Q): N 120.419 120.419 124.400 -3.981 RESID 5 (Q): HA 5.576 5.576 5.471 0.105 RESID 5 (Q): C 174.670 174.670 174.326 0.344 RESID 5 (Q): CA 53.964 53.964 54.009 -0.045 RESID 5 (Q): CB 32.615 32.615 32.448 0.167 RESID 5 (Q): H 9.100 9.100 8.612 0.488 RESID 6 (I): N 123.595 123.595 127.708 -4.113 RESID 6 (I): HA 4.873 4.873 4.621 0.252 RESID 6 (I): C 174.190 174.190 175.539 -1.349 RESID 6 (I): CA 59.648 59.648 60.539 -0.892 RESID 6 (I): CB 41.291 41.291 39.597 1.694 RESID 6 (I): H 9.324 9.324 8.707 0.617 RESID 7 (K): N 126.672 126.672 125.896 0.776 RESID 7 (K): HA 5.344 5.344 4.894 0.450 RESID 7 (K): C 175.017 175.017 175.248 -0.231 RESID 7 (K): CA 54.964 54.964 55.109 -0.145 RESID 7 (K): CB 35.036 35.036 34.167 0.869 RESID 7 (K): H 8.856 8.856 8.388 0.468 RESID 8 (I): N 122.466 122.466 125.057 -2.591 RESID 8 (I): HA 4.910 4.910 4.854 0.056 RESID 8 (I): C 174.430 174.430 175.896 -1.466 RESID 8 (I): CA 59.979 59.979 60.174 -0.195 RESID 8 (I): CB 41.386 41.386 38.783 2.603 RESID 8 (I): H 8.934 8.934 8.221 0.713 RESID 9 (Y): N 125.263 125.263 129.767 -4.504 RESID 9 (Y): HA 5.275 5.275 4.867 0.408 RESID 9 (Y): C 175.390 175.390 175.383 0.007 RESID 9 (Y): CA 56.600 56.600 57.440 -0.840 RESID 9 (Y): CB 40.120 40.120 37.919 2.201 RESID 9 (Y): H 9.000 9.000 9.238 -0.238 RESID 10 (S): N 115.822 115.822 120.055 -4.233 RESID 10 (S): HA 4.636 4.636 4.974 -0.338 RESID 10 (S): C 174.083 174.083 174.263 -0.180 RESID 10 (S): CA 57.986 57.986 56.706 1.280 RESID 10 (S): CB 64.962 64.962 64.801 0.161 RESID 10 (S): H 8.206 8.206 8.169 0.037 RESID 11 (E): N 123.684 123.684 123.782 -0.098 RESID 11 (E): HA 4.461 4.461 4.307 0.154 RESID 11 (E): C 175.284 175.284 177.188 -1.904 RESID 11 (E): CA 56.717 56.717 57.684 -0.968 RESID 11 (E): CB 29.811 29.811 30.469 -0.658 RESID 11 (E): H 8.812 8.812 8.740 0.072 RESID 12 (N): N 115.576 115.576 120.282 -4.706 RESID 12 (N): HA 4.791 4.791 4.774 0.017 RESID 12 (N): CA 55.000 55.000 52.381 2.619 RESID 12 (N): CB 39.441 39.441 40.252 -0.811 RESID 12 (N): H 8.075 8.075 8.194 -0.119 RESID 13 (E): HA 4.253 4.253 4.059 0.194 RESID 13 (E): CA 59.000 59.000 59.956 -0.957 RESID 13 (E): CB 29.000 29.000 29.759 -0.759 RESID 14 (R): HA 4.028 4.028 3.989 0.039 RESID 14 (R): CA 59.237 59.237 59.298 -0.061 RESID 14 (R): CB 31.000 31.000 29.540 1.460 RESID 15 (E): HA 4.048 4.048 4.056 -0.008 RESID 15 (E): C 178.355 178.355 178.861 -0.506 RESID 15 (E): CA 59.348 59.348 59.473 -0.125 RESID 15 (E): CB 29.169 29.169 28.999 0.170 RESID 15 (E): H 7.705 7.705 8.633 -0.928 RESID 16 (F): N 119.437 119.437 119.395 0.042 RESID 16 (F): HA 4.254 4.254 4.349 -0.095 RESID 16 (F): C 176.726 176.726 177.452 -0.726 RESID 16 (F): CA 60.663 60.663 60.746 -0.083 RESID 16 (F): CB 38.889 38.889 39.405 -0.516 RESID 16 (F): H 8.053 8.053 7.618 0.435 RESID 17 (R): N 117.585 117.585 118.852 -1.267 RESID 17 (R): HA 3.853 3.853 3.916 -0.063 RESID 17 (R): C 179.156 179.156 178.792 0.364 RESID 17 (R): CA 59.149 59.149 58.466 0.683 RESID 17 (R): CB 29.334 29.334 29.253 0.081 RESID 17 (R): H 8.247 8.247 8.093 0.154 RESID 18 (E): N 118.621 118.621 119.117 -0.496 RESID 18 (E): HA 4.018 4.018 4.228 -0.210 RESID 18 (E): C 178.809 178.809 178.984 -0.175 RESID 18 (E): CA 59.149 59.149 59.173 -0.024 RESID 18 (E): CB 28.737 28.737 29.258 -0.521 RESID 18 (E): H 8.031 8.031 7.846 0.185 RESID 19 (L): N 121.020 121.020 119.548 1.472 RESID 19 (L): HA 3.883 3.883 3.967 -0.084 RESID 19 (L): C 177.874 177.874 178.866 -0.992 RESID 19 (L): CA 57.939 57.939 57.258 0.681 RESID 19 (L): CB 41.139 41.139 40.770 0.369 RESID 19 (L): H 7.986 7.986 7.288 0.698 RESID 20 (I): N 118.908 118.908 119.332 -0.424 RESID 20 (I): HA 3.083 3.083 3.020 0.063 RESID 20 (I): C 177.447 177.447 178.133 -0.686 RESID 20 (I): CA 64.891 64.891 65.401 -0.510 RESID 20 (I): CB 36.866 36.866 37.384 -0.518 RESID 20 (I): H 8.007 8.007 7.140 0.867 RESID 21 (E): N 117.787 117.787 119.359 -1.572 RESID 21 (E): HA 3.933 3.933 4.220 -0.287 RESID 21 (E): C 178.969 178.969 179.504 -0.535 RESID 21 (E): CA 59.098 59.098 59.096 0.002 RESID 21 (E): CB 28.250 28.250 29.373 -1.123 RESID 21 (E): H 7.747 7.747 8.039 -0.292 RESID 22 (R): N 117.258 117.258 118.085 -0.827 RESID 22 (R): HA 4.125 4.125 4.094 0.031 RESID 22 (R): C 179.556 179.556 178.800 0.756 RESID 22 (R): CA 57.709 57.709 57.488 0.221 RESID 22 (R): CB 29.283 29.283 29.823 -0.540 RESID 22 (R): H 7.579 7.579 7.501 0.078 RESID 23 (L): N 120.111 120.111 119.859 0.252 RESID 23 (L): HA 3.917 3.917 4.053 -0.136 RESID 23 (L): C 180.090 180.090 178.905 1.185 RESID 23 (L): CA 57.477 57.477 57.351 0.126 RESID 23 (L): CB 40.795 40.795 41.145 -0.350 RESID 23 (L): H 8.403 8.403 7.989 0.414 RESID 24 (E): N 117.996 117.996 117.962 0.034 RESID 24 (E): HA 4.165 4.165 4.170 -0.005 RESID 24 (E): C 177.874 177.874 177.735 0.139 RESID 24 (E): CA 58.389 58.389 59.030 -0.641 RESID 24 (E): CB 28.608 28.608 29.667 -1.059 RESID 24 (E): H 8.400 8.400 7.814 0.586 RESID 25 (E): N 115.852 115.852 116.112 -0.260 RESID 25 (E): HA 4.301 4.301 4.351 -0.050 RESID 25 (E): C 176.930 176.930 176.972 -0.042 RESID 25 (E): CA 56.288 56.288 56.190 0.098 RESID 25 (E): CB 29.205 29.205 29.971 -0.766 RESID 25 (E): H 7.410 7.410 7.589 -0.179 RESID 26 (E): N 118.759 118.759 120.528 -1.769 RESID 26 (E): HA 4.235 4.235 4.301 -0.066 RESID 26 (E): C 175.792 175.792 175.949 -0.157 RESID 26 (E): CA 56.381 56.381 56.346 0.035 RESID 26 (E): CB 29.025 29.025 30.139 -1.114 RESID 26 (E): H 7.356 7.356 7.481 -0.125 RESID 27 (R): N 121.906 121.906 122.972 -1.066 RESID 27 (R): HA 4.525 4.525 4.659 -0.134 RESID 27 (R): CA 53.261 53.261 53.124 0.137 RESID 27 (R): CB 31.488 31.488 30.212 1.276 RESID 27 (R): H 8.009 8.009 8.315 -0.306 RESID 28 (P): HA 4.688 4.688 4.616 0.072 RESID 28 (P): C 176.219 176.219 176.119 0.100 RESID 28 (P): CA 62.818 62.818 63.916 -1.099 RESID 28 (P): CB 34.074 34.074 32.663 1.411 RESID 29 (S): N 117.944 117.944 113.696 4.248 RESID 29 (S): HA 4.339 4.339 4.403 -0.064 RESID 29 (S): C 174.530 174.530 173.500 1.030 RESID 29 (S): CA 60.322 60.322 58.828 1.494 RESID 29 (S): CB 63.372 63.372 64.318 -0.946 RESID 29 (S): H 8.640 8.640 7.695 0.945 RESID 30 (V): N 121.195 121.195 122.062 -0.867 RESID 30 (V): HA 4.444 4.444 3.817 0.627 RESID 30 (V): C 174.884 174.884 174.721 0.163 RESID 30 (V): CA 60.616 60.616 63.265 -2.649 RESID 30 (V): CB 33.629 33.629 30.371 3.258 RESID 30 (V): H 8.336 8.336 8.159 0.177 RESID 31 (Q): N 124.366 124.366 124.677 -0.311 RESID 31 (Q): HA 4.550 4.550 4.432 0.118 RESID 31 (Q): C 174.483 174.483 175.039 -0.556 RESID 31 (Q): CA 55.362 55.362 55.457 -0.095 RESID 31 (Q): CB 29.747 29.747 28.898 0.849 RESID 31 (Q): H 8.661 8.661 8.304 0.357 RESID 32 (Y): N 119.240 119.240 120.451 -1.211 RESID 32 (Y): HA 5.773 5.773 5.893 -0.120 RESID 32 (Y): C 173.869 173.869 174.876 -1.007 RESID 32 (Y): CA 55.533 55.533 54.886 0.647 RESID 32 (Y): CB 42.044 42.044 41.481 0.562 RESID 32 (Y): H 8.098 8.098 7.961 0.137 RESID 33 (T): N 113.095 113.095 115.667 -2.572 RESID 33 (T): HA 4.556 4.556 4.487 0.069 RESID 33 (T): C 173.095 173.095 172.420 0.675 RESID 33 (T): CA 60.711 60.711 61.645 -0.934 RESID 33 (T): CB 71.828 71.828 71.910 -0.082 RESID 33 (T): H 8.741 8.741 8.961 -0.220 RESID 34 (E): N 126.281 126.281 125.447 0.834 RESID 34 (E): HA 5.520 5.520 5.165 0.355 RESID 34 (E): C 175.017 175.017 176.104 -1.087 RESID 34 (E): CA 54.673 54.673 55.688 -1.015 RESID 34 (E): CB 31.618 31.618 31.267 0.350 RESID 34 (E): H 9.205 9.205 8.747 0.458 RESID 35 (T): N 117.827 117.827 123.118 -5.291 RESID 35 (T): HA 4.713 4.713 4.676 0.037 RESID 35 (T): C 172.908 172.908 173.081 -0.173 RESID 35 (T): CA 60.514 60.514 61.879 -1.365 RESID 35 (T): CB 71.081 71.081 71.085 -0.004 RESID 35 (T): H 8.866 8.866 8.799 0.067 RESID 36 (T): N 117.798 117.798 123.755 -5.957 RESID 36 (T): HA 4.980 4.980 4.443 0.537 RESID 36 (T): C 173.869 173.869 174.360 -0.491 RESID 36 (T): CA 61.482 61.482 63.322 -1.840 RESID 36 (T): CB 69.884 69.884 68.705 1.179 RESID 36 (T): H 8.454 8.454 8.627 -0.173 RESID 37 (R): N 125.152 125.152 127.551 -2.399 RESID 37 (R): HA 4.529 4.529 4.543 -0.014 RESID 37 (R): C 176.085 176.085 175.674 0.411 RESID 37 (R): CA 55.281 55.281 54.078 1.202 RESID 37 (R): CB 31.988 31.988 30.360 1.628 RESID 37 (R): H 8.450 8.450 8.456 -0.006 RESID 38 (N): N 124.576 124.576 123.208 1.368 RESID 38 (N): HA 4.408 4.408 4.381 0.027 RESID 38 (N): C 175.017 175.017 175.086 -0.069 RESID 38 (N): CA 54.156 54.156 53.880 0.276 RESID 38 (N): CB 37.252 37.252 38.244 -0.992 RESID 38 (N): H 9.581 9.581 9.189 0.392 RESID 39 (G): N 103.892 103.892 104.509 -0.617 RESID 39 (G): C 173.522 173.522 174.038 -0.516 RESID 39 (G): CA 45.159 45.159 44.783 0.376 RESID 39 (G): H 8.607 8.607 8.002 0.605 RESID 40 (R): N 120.550 120.550 125.242 -4.692 RESID 40 (R): HA 4.625 4.625 4.268 0.357 RESID 40 (R): C 175.071 175.071 175.775 -0.704 RESID 40 (R): CA 55.235 55.235 55.669 -0.434 RESID 40 (R): CB 31.466 31.466 30.198 1.268 RESID 40 (R): H 7.794 7.794 7.841 -0.047 RESID 41 (R): N 124.986 124.986 126.002 -1.016 RESID 41 (R): HA 4.650 4.650 4.169 0.481 RESID 41 (R): C 175.071 175.071 175.375 -0.304 RESID 41 (R): CA 55.761 55.761 56.298 -0.537 RESID 41 (R): CB 30.487 30.487 29.292 1.195 RESID 41 (R): H 8.670 8.670 8.603 0.067 RESID 42 (Q): N 121.577 121.577 123.135 -1.558 RESID 42 (Q): HA 5.292 5.292 4.962 0.330 RESID 42 (Q): C 174.163 174.163 174.533 -0.370 RESID 42 (Q): CA 53.814 53.814 53.656 0.158 RESID 42 (Q): CB 32.463 32.463 31.107 1.356 RESID 42 (Q): H 8.798 8.798 8.558 0.240 RESID 43 (L): N 125.904 125.904 126.241 -0.337 RESID 43 (L): HA 5.338 5.338 4.970 0.368 RESID 43 (L): C 175.525 175.525 176.399 -0.874 RESID 43 (L): CA 53.275 53.275 53.711 -0.436 RESID 43 (L): CB 46.125 46.125 43.288 2.837 RESID 43 (L): H 9.067 9.067 8.448 0.619 RESID 44 (T): N 119.669 119.669 126.012 -6.343 RESID 44 (T): HA 5.247 5.247 4.900 0.347 RESID 44 (T): C 173.843 173.843 174.312 -0.469 RESID 44 (T): CA 61.850 61.850 62.983 -1.133 RESID 44 (T): CB 69.934 69.934 68.156 1.778 RESID 44 (T): H 8.863 8.863 8.897 -0.034 RESID 45 (I): N 128.542 128.542 128.047 0.495 RESID 45 (I): HA 4.773 4.773 4.621 0.152 RESID 45 (I): C 174.323 174.323 175.153 -0.830 RESID 45 (I): CA 60.209 60.209 60.605 -0.396 RESID 45 (I): CB 41.435 41.435 39.824 1.611 RESID 45 (I): H 9.473 9.473 8.794 0.679 RESID 46 (R): N 125.510 125.510 124.527 0.983 RESID 46 (R): HA 5.504 5.504 5.367 0.137 RESID 46 (R): C 175.231 175.231 174.845 0.386 RESID 46 (R): CA 54.470 54.470 55.013 -0.543 RESID 46 (R): CB 33.049 33.049 33.539 -0.490 RESID 46 (R): H 8.834 8.834 8.891 -0.057 RESID 47 (S): N 113.644 113.644 117.289 -3.645 RESID 47 (S): HA 4.785 4.785 5.051 -0.266 RESID 47 (S): C 173.442 173.442 174.898 -1.456 RESID 47 (S): CA 57.876 57.876 55.574 2.302 RESID 47 (S): CB 65.013 65.013 65.596 -0.583 RESID 47 (S): H 8.538 8.538 8.682 -0.144 RESID 48 (N): N 124.083 124.083 120.981 3.102 RESID 48 (N): HA 5.499 5.499 5.083 0.416 RESID 48 (N): C 174.430 174.430 175.263 -0.833 RESID 48 (N): CA 53.083 53.083 53.341 -0.258 RESID 48 (N): CB 39.001 39.001 39.817 -0.816 RESID 48 (N): H 8.956 8.956 8.797 0.159 RESID 49 (D): N 121.236 121.236 119.734 1.502 RESID 49 (D): HA 4.960 4.960 4.771 0.189 RESID 49 (D): C 174.777 174.777 174.883 -0.106 RESID 49 (D): CA 52.535 52.535 53.163 -0.628 RESID 49 (D): CB 42.745 42.745 43.516 -0.771 RESID 49 (D): H 8.547 8.547 7.741 0.806 RESID 50 (K): N 128.272 128.272 121.700 6.572 RESID 50 (K): HA 2.878 2.878 3.282 -0.404 RESID 50 (K): C 177.047 177.047 178.004 -0.957 RESID 50 (K): CA 58.544 58.544 58.714 -0.170 RESID 50 (K): CB 31.967 31.967 32.283 -0.316 RESID 50 (K): H 8.684 8.684 8.212 0.472 RESID 51 (N): N 114.771 114.771 117.287 -2.516 RESID 51 (N): HA 4.287 4.287 4.364 -0.077 RESID 51 (N): C 177.928 177.928 177.066 0.862 RESID 51 (N): CA 56.083 56.083 56.454 -0.371 RESID 51 (N): CB 37.575 37.575 38.274 -0.699 RESID 51 (N): H 8.042 8.042 8.031 0.011 RESID 52 (E): N 121.020 121.020 121.184 -0.164 RESID 52 (E): HA 4.006 4.006 3.970 0.036 RESID 52 (E): C 177.581 177.581 178.318 -0.737 RESID 52 (E): CA 58.916 58.916 59.286 -0.370 RESID 52 (E): CB 28.434 28.434 29.700 -1.266 RESID 52 (E): H 7.609 7.609 7.606 0.003 RESID 53 (V): N 119.048 119.048 119.706 -0.658 RESID 53 (V): HA 3.328 3.328 3.663 -0.335 RESID 53 (V): C 176.860 176.860 177.408 -0.548 RESID 53 (V): CA 66.555 66.555 65.790 0.765 RESID 53 (V): CB 30.760 30.760 31.480 -0.720 RESID 53 (V): H 7.679 7.679 7.641 0.038 RESID 54 (D): N 118.766 118.766 119.746 -0.980 RESID 54 (D): HA 4.250 4.250 4.309 -0.059 RESID 54 (D): C 178.969 178.969 178.609 0.360 RESID 54 (D): CA 57.245 57.245 58.066 -0.821 RESID 54 (D): CB 39.258 39.258 40.401 -1.143 RESID 54 (D): H 8.153 8.153 8.078 0.075 RESID 55 (R): N 120.845 120.845 120.286 0.559 RESID 55 (R): HA 4.060 4.060 4.344 -0.284 RESID 55 (R): C 179.263 179.263 178.857 0.406 RESID 55 (R): CA 59.357 59.357 58.036 1.321 RESID 55 (R): CB 29.778 29.778 29.671 0.107 RESID 55 (R): H 7.675 7.675 7.564 0.111 RESID 56 (I): N 121.195 121.195 119.925 1.270 RESID 56 (I): HA 3.621 3.621 3.744 -0.123 RESID 56 (I): C 177.794 177.794 177.456 0.338 RESID 56 (I): CA 64.787 64.787 64.864 -0.077 RESID 56 (I): CB 37.398 37.398 38.014 -0.616 RESID 56 (I): H 8.302 8.302 7.503 0.799 RESID 57 (L): N 119.554 119.554 120.254 -0.700 RESID 57 (L): HA 3.823 3.823 3.838 -0.015 RESID 57 (L): C 178.969 178.969 179.297 -0.328 RESID 57 (L): CA 58.403 58.403 58.144 0.259 RESID 57 (L): CB 41.141 41.141 41.522 -0.381 RESID 57 (L): H 8.555 8.555 8.104 0.451 RESID 58 (E): N 117.828 117.828 117.776 0.052 RESID 58 (E): HA 4.035 4.035 3.930 0.105 RESID 58 (E): C 178.515 178.515 178.777 -0.262 RESID 58 (E): CA 59.113 59.113 59.149 -0.036 RESID 58 (E): CB 28.489 28.489 28.994 -0.505 RESID 58 (E): H 7.693 7.693 8.307 -0.614 RESID 59 (E): N 119.258 119.258 120.177 -0.919 RESID 59 (E): HA 4.038 4.038 4.097 -0.059 RESID 59 (E): C 179.076 179.076 178.813 0.263 RESID 59 (E): CA 58.896 58.896 58.539 0.356 RESID 59 (E): CB 28.622 28.622 29.417 -0.795 RESID 59 (E): H 7.818 7.818 7.452 0.366 RESID 60 (V): N 119.251 119.251 119.278 -0.027 RESID 60 (V): HA 3.454 3.454 3.637 -0.183 RESID 60 (V): C 177.153 177.153 177.156 -0.003 RESID 60 (V): CA 66.286 66.286 66.038 0.248 RESID 60 (V): CB 31.310 31.310 31.588 -0.278 RESID 60 (V): H 8.648 8.648 8.310 0.338 RESID 61 (R): N 117.466 117.466 116.160 1.306 RESID 61 (R): HA 4.043 4.043 4.194 -0.151 RESID 61 (R): C 177.821 177.821 178.142 -0.321 RESID 61 (R): CA 58.917 58.917 58.781 0.136 RESID 61 (R): CB 29.625 29.625 29.988 -0.363 RESID 61 (R): H 7.976 7.976 7.580 0.396 RESID 62 (R): N 115.261 115.261 118.008 -2.747 RESID 62 (R): HA 4.139 4.139 4.319 -0.180 RESID 62 (R): C 177.848 177.848 177.878 -0.030 RESID 62 (R): CA 57.864 57.864 57.355 0.508 RESID 62 (R): CB 30.623 30.623 29.951 0.672 RESID 62 (R): H 7.551 7.551 7.440 0.111 RESID 63 (K): N 116.374 116.374 117.519 -1.145 RESID 63 (K): HA 4.371 4.371 4.306 0.065 RESID 63 (K): C 176.860 176.860 177.311 -0.451 RESID 63 (K): CA 56.561 56.561 57.078 -0.517 RESID 63 (K): CB 33.477 33.477 33.655 -0.178 RESID 63 (K): H 8.019 8.019 8.084 -0.065 RESID 64 (V): N 118.101 118.101 113.430 4.671 RESID 64 (V): HA 4.564 4.564 4.736 -0.172 RESID 64 (V): CA 60.821 60.821 58.820 2.001 RESID 64 (V): CB 31.433 31.433 32.444 -1.011 RESID 64 (V): H 8.476 8.476 7.861 0.615 RESID 65 (P): HA 4.462 4.462 4.480 -0.018 RESID 65 (P): C 177.554 177.554 177.316 0.238 RESID 65 (P): CA 64.415 64.415 64.596 -0.181 RESID 65 (P): CB 31.967 31.967 31.937 0.030 RESID 66 (N): N 114.861 114.861 116.379 -1.518 RESID 66 (N): HA 4.763 4.763 4.745 0.018 RESID 66 (N): C 175.525 175.525 174.741 0.784 RESID 66 (N): CA 53.153 53.153 53.367 -0.214 RESID 66 (N): CB 38.075 38.075 38.722 -0.647 RESID 66 (N): H 8.587 8.587 8.579 0.008 RESID 67 (A): N 122.886 122.886 123.344 -0.458 RESID 67 (A): HA 4.388 4.388 4.503 -0.115 RESID 67 (A): C 177.340 177.340 177.244 0.096 RESID 67 (A): CA 52.729 52.729 51.816 0.914 RESID 67 (A): CB 18.573 18.573 19.645 -1.072 RESID 67 (A): H 7.888 7.888 7.259 0.629 RESID 68 (R): N 121.922 121.922 126.120 -4.198 RESID 68 (R): HA 4.633 4.633 4.295 0.338 RESID 68 (R): C 174.964 174.964 175.267 -0.303 RESID 68 (R): CA 55.338 55.338 55.903 -0.565 RESID 68 (R): CB 30.958 30.958 31.038 -0.080 RESID 68 (R): H 8.459 8.459 8.304 0.155 RESID 69 (V): N 123.012 123.012 124.924 -1.912 RESID 69 (V): HA 5.020 5.020 4.573 0.447 RESID 69 (V): C 175.498 175.498 175.963 -0.465 RESID 69 (V): CA 61.025 61.025 61.634 -0.609 RESID 69 (V): CB 34.327 34.327 33.520 0.807 RESID 69 (V): H 8.498 8.498 8.419 0.079 RESID 70 (R): N 125.842 125.842 128.716 -2.874 RESID 70 (R): HA 4.766 4.766 4.673 0.093 RESID 70 (R): C 174.724 174.724 174.685 0.039 RESID 70 (R): CA 55.000 55.000 54.787 0.213 RESID 70 (R): CB 32.900 32.900 33.068 -0.168 RESID 70 (R): H 9.037 9.037 8.365 0.672 RESID 71 (E): N 126.956 126.956 128.670 -1.714 RESID 71 (E): HA 5.378 5.378 4.806 0.572 RESID 71 (E): C 175.098 175.098 176.282 -1.184 RESID 71 (E): CA 54.704 54.704 55.828 -1.124 RESID 71 (E): CB 30.803 30.803 30.027 0.775 RESID 71 (E): H 9.178 9.178 8.802 0.376 RESID 72 (T): N 117.998 117.998 120.486 -2.488 RESID 72 (T): HA 4.670 4.670 4.678 -0.008 RESID 72 (T): C 172.561 172.561 174.481 -1.920 RESID 72 (T): CA 60.856 60.856 60.896 -0.040 RESID 72 (T): CB 71.578 71.578 69.649 1.929 RESID 72 (T): H 9.028 9.028 8.953 0.075 RESID 73 (E): N 123.883 123.883 127.566 -3.683 RESID 73 (E): HA 4.550 4.550 4.850 -0.300 RESID 73 (E): C 176.432 176.432 176.368 0.064 RESID 73 (E): CA 55.219 55.219 55.139 0.080 RESID 73 (E): CB 30.529 30.529 31.523 -0.994 RESID 73 (E): H 8.549 8.549 8.781 -0.232 RESID 74 (T): N 117.513 117.513 120.403 -2.890 RESID 74 (T): HA 4.309 4.309 4.355 -0.046 RESID 74 (T): C 174.911 174.911 173.521 1.390 RESID 74 (T): CA 61.789 61.789 63.024 -1.235 RESID 74 (T): CB 69.590 69.590 69.152 0.438 RESID 74 (T): H 8.427 8.427 8.332 0.095 RESID 75 (G): N 111.048 111.048 113.369 -2.321 RESID 75 (G): C 174.270 174.270 172.470 1.800 RESID 75 (G): CA 45.142 45.142 45.633 -0.491 RESID 75 (G): H 8.400 8.400 8.305 0.095 RESID 76 (S): N 115.611 115.611 117.981 -2.370 RESID 76 (S): HA 4.369 4.369 4.417 -0.048 RESID 76 (S): C 174.831 174.831 174.012 0.819 RESID 76 (S): CA 58.402 58.402 59.595 -1.193 RESID 76 (S): CB 63.701 63.701 63.577 0.124 RESID 76 (S): H 8.249 8.249 8.476 -0.227 RESID 77 (L): N 123.994 123.994 125.326 -1.332 RESID 77 (L): HA 4.281 4.281 4.374 -0.093 RESID 77 (L): C 177.314 177.314 176.449 0.865 RESID 77 (L): CA 55.022 55.022 54.612 0.410 RESID 77 (L): CB 41.943 41.943 40.531 1.412 RESID 77 (L): H 8.310 8.310 8.185 0.125 RESID 78 (E): N 120.798 120.798 122.065 -1.267 RESID 78 (E): HA 4.150 4.150 4.378 -0.228 RESID 78 (E): C 176.192 176.192 176.107 0.085 RESID 78 (E): CA 56.511 56.511 56.319 0.192 RESID 78 (E): CB 29.801 29.801 30.364 -0.563 RESID 78 (E): H 8.202 8.202 7.999 0.203 RESID 79 (H): N 118.993 118.993 119.530 -0.537 RESID 79 (H): HA 4.650 4.650 4.715 -0.065 RESID 79 (H): C 174.163 174.163 175.016 -0.853 RESID 79 (H): CA 55.352 55.352 55.905 -0.553 RESID 79 (H): CB 28.694 28.694 30.781 -2.087 RESID 79 (H): H 8.492 8.492 8.528 -0.036 RESID 80 (H): N 119.027 119.027 120.782 -1.755 RESID 80 (H): HA 4.652 4.652 4.735 -0.083 RESID 80 (H): C 174.136 174.136 174.498 -0.362 RESID 80 (H): CA 55.057 55.057 55.683 -0.626 RESID 80 (H): CB 28.548 28.548 31.252 -2.704 RESID 80 (H): H 8.545 8.545 8.428 0.117 RESID 81 (H): N 119.621 119.621 121.484 -1.863 RESID 81 (H): HA 4.671 4.671 4.808 -0.137 RESID 81 (H): C 174.163 174.163 174.708 -0.545 RESID 81 (H): CA 55.163 55.163 54.585 0.578 RESID 81 (H): CB 28.669 28.669 30.915 -2.246 RESID 81 (H): H 8.665 8.665 8.106 0.559 RESID 82 (H): N 120.375 120.375 121.109 -0.734 RESID 82 (H): HA 4.687 4.687 4.443 0.244 RESID 82 (H): C 173.896 173.896 174.486 -0.590 RESID 82 (H): CA 55.182 55.182 56.658 -1.476 RESID 82 (H): CB 28.792 28.792 30.234 -1.442 RESID 82 (H): H 8.703 8.703 8.685 0.018 RESID 83 (H): N 120.673 120.673 125.248 -4.575 RESID 83 (H): HA 4.680 4.680 4.716 -0.036 RESID 83 (H): C 173.442 173.442 174.300 -0.858 RESID 83 (H): CA 55.314 55.314 55.527 -0.213 RESID 83 (H): CB 28.703 28.703 31.525 -2.822 RESID 83 (H): H 8.597 8.597 8.784 -0.187 N HA C CA CB H RESID 3 (Q): -2.965 0.699 -1.411 0.764 1.687 0.252 RESID 4 (W): -3.813 0.301 -0.027 1.726 2.423 0.515 RESID 5 (Q): -3.981 0.105 0.344 -0.045 0.167 0.488 RESID 6 (I): -4.113 0.252 -1.349 -0.892 1.694 0.617 RESID 7 (K): 0.776 0.450 -0.231 -0.145 0.869 0.468 RESID 8 (I): -2.591 0.056 -1.466 -0.195 2.603 0.713 RESID 9 (Y): -4.504 0.408 0.007 -0.840 2.201 -0.238 RESID 10 (S): -4.233 -0.338 -0.180 1.280 0.161 0.037 RESID 11 (E): -0.098 0.154 -1.904 -0.968 -0.658 0.072 RESID 12 (N): -4.706 0.017 ----- 2.619 -0.811 -0.119 RESID 13 (E): ----- 0.194 ----- -0.957 -0.759 ----- RESID 14 (R): ----- 0.039 ----- -0.061 1.460 ----- RESID 15 (E): ----- -0.008 -0.506 -0.125 0.170 -0.928 RESID 16 (F): 0.042 -0.095 -0.726 -0.083 -0.516 0.435 RESID 17 (R): -1.267 -0.063 0.364 0.683 0.081 0.154 RESID 18 (E): -0.496 -0.210 -0.175 -0.024 -0.521 0.185 RESID 19 (L): 1.472 -0.084 -0.992 0.681 0.369 0.698 RESID 20 (I): -0.424 0.063 -0.686 -0.510 -0.518 0.867 RESID 21 (E): -1.572 -0.287 -0.535 0.002 -1.123 -0.292 RESID 22 (R): -0.827 0.031 0.756 0.221 -0.540 0.078 RESID 23 (L): 0.252 -0.136 1.185 0.126 -0.350 0.414 RESID 24 (E): 0.034 -0.005 0.139 -0.641 -1.059 0.586 RESID 25 (E): -0.260 -0.050 -0.042 0.098 -0.766 -0.179 RESID 26 (E): -1.769 -0.066 -0.157 0.035 -1.114 -0.125 RESID 27 (R): -1.066 -0.134 ----- 0.137 1.276 -0.306 RESID 28 (P): ----- 0.072 0.100 -1.099 1.411 ----- RESID 29 (S): 4.248 -0.064 1.030 1.494 -0.946 0.945 RESID 30 (V): -0.867 0.627 0.163 -2.649 3.258 0.177 RESID 31 (Q): -0.311 0.118 -0.556 -0.095 0.849 0.357 RESID 32 (Y): -1.211 -0.120 -1.007 0.647 0.562 0.137 RESID 33 (T): -2.572 0.069 0.675 -0.934 -0.082 -0.220 RESID 34 (E): 0.834 0.355 -1.087 -1.015 0.350 0.458 RESID 35 (T): -5.291 0.037 -0.173 -1.365 -0.004 0.067 RESID 36 (T): -5.957 0.537 -0.491 -1.840 1.179 -0.173 RESID 37 (R): -2.399 -0.014 0.411 1.202 1.628 -0.006 RESID 38 (N): 1.368 0.027 -0.069 0.276 -0.992 0.392 RESID 39 (G): -0.617 ----- -0.516 0.376 ----- 0.605 RESID 40 (R): -4.692 0.357 -0.704 -0.434 1.268 -0.047 RESID 41 (R): -1.016 0.481 -0.304 -0.537 1.195 0.067 RESID 42 (Q): -1.558 0.330 -0.370 0.158 1.356 0.240 RESID 43 (L): -0.337 0.368 -0.874 -0.436 2.837 0.619 RESID 44 (T): -6.343 0.347 -0.469 -1.133 1.778 -0.034 RESID 45 (I): 0.495 0.152 -0.830 -0.396 1.611 0.679 RESID 46 (R): 0.983 0.137 0.386 -0.543 -0.490 -0.057 RESID 47 (S): -3.645 -0.266 -1.456 2.302 -0.583 -0.144 RESID 48 (N): 3.102 0.416 -0.833 -0.258 -0.816 0.159 RESID 49 (D): 1.502 0.189 -0.106 -0.628 -0.771 0.806 RESID 50 (K): 6.572 -0.404 -0.957 -0.170 -0.316 0.472 RESID 51 (N): -2.516 -0.077 0.862 -0.371 -0.699 0.011 RESID 52 (E): -0.164 0.036 -0.737 -0.370 -1.266 0.003 RESID 53 (V): -0.658 -0.335 -0.548 0.765 -0.720 0.038 RESID 54 (D): -0.980 -0.059 0.360 -0.821 -1.143 0.075 RESID 55 (R): 0.559 -0.284 0.406 1.321 0.107 0.111 RESID 56 (I): 1.270 -0.123 0.338 -0.077 -0.616 0.799 RESID 57 (L): -0.700 -0.015 -0.328 0.259 -0.381 0.451 RESID 58 (E): 0.052 0.105 -0.262 -0.036 -0.505 -0.614 RESID 59 (E): -0.919 -0.059 0.263 0.356 -0.795 0.366 RESID 60 (V): -0.027 -0.183 -0.003 0.248 -0.278 0.338 RESID 61 (R): 1.306 -0.151 -0.321 0.136 -0.363 0.396 RESID 62 (R): -2.747 -0.180 -0.030 0.508 0.672 0.111 RESID 63 (K): -1.145 0.065 -0.451 -0.517 -0.178 -0.065 RESID 64 (V): 4.671 -0.172 ----- 2.001 -1.011 0.615 RESID 65 (P): ----- -0.018 0.238 -0.181 0.030 ----- RESID 66 (N): -1.518 0.018 0.784 -0.214 -0.647 0.008 RESID 67 (A): -0.458 -0.115 0.096 0.914 -1.072 0.629 RESID 68 (R): -4.198 0.338 -0.303 -0.565 -0.080 0.155 RESID 69 (V): -1.912 0.447 -0.465 -0.609 0.807 0.079 RESID 70 (R): -2.874 0.093 0.039 0.213 -0.168 0.672 RESID 71 (E): -1.714 0.572 -1.184 -1.124 0.775 0.376 RESID 72 (T): -2.488 -0.008 -1.920 -0.040 1.929 0.075 RESID 73 (E): -3.683 -0.300 0.064 0.080 -0.994 -0.232 RESID 74 (T): -2.890 -0.046 1.390 -1.235 0.438 0.095 RESID 75 (G): -2.321 ----- 1.800 -0.491 ----- 0.095 RESID 76 (S): -2.370 -0.048 0.819 -1.193 0.124 -0.227 RESID 77 (L): -1.332 -0.093 0.865 0.410 1.412 0.125 RESID 78 (E): -1.267 -0.228 0.085 0.192 -0.563 0.203 RESID 79 (H): -0.537 -0.065 -0.853 -0.553 -2.087 -0.036 RESID 80 (H): -1.755 -0.083 -0.362 -0.626 -2.704 0.117 RESID 81 (H): -1.863 -0.137 -0.545 0.578 -2.246 0.559 RESID 82 (H): -0.734 0.244 -0.590 -1.476 -1.442 0.018 RESID 83 (H): -4.575 -0.036 -0.858 -0.213 -2.822 -0.187 DATA CS_STAT_INFO N RMS: 2.614 ppm Count: 76 Average Difference: 1.241 +/- 2.316 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 79 Average Difference: -0.053 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.832 ppm Count: 77 Average Difference: 0.262 +/- 0.795 ppm DATA CS_STAT_INFO CA RMS: 0.898 ppm Count: 82 Average Difference: 0.107 +/- 0.897 ppm DATA CS_STAT_INFO CB RMS: 1.229 ppm Count: 79 Average Difference: -0.053 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 77 Average Difference: -0.195 +/- 0.348 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): C 168.636 168.636 171.690 -3.054 RESID 2 (G): CA 42.933 42.933 44.153 -1.220 RESID 3 (Q): N 118.136 118.136 119.737 -1.601 RESID 3 (Q): HA 4.603 4.603 4.073 0.530 RESID 3 (Q): C 173.682 173.682 174.500 -0.818 RESID 3 (Q): CA 55.895 55.895 55.399 0.496 RESID 3 (Q): CB 31.096 31.096 30.095 1.001 RESID 3 (Q): H 7.989 7.989 8.218 -0.229 RESID 4 (W): N 124.214 124.214 124.127 0.087 RESID 4 (W): HA 5.145 5.145 5.178 -0.033 RESID 4 (W): C 175.151 175.151 175.166 -0.015 RESID 4 (W): CA 58.000 58.000 55.774 2.226 RESID 4 (W): CB 32.615 32.615 32.677 -0.062 RESID 4 (W): H 8.964 8.964 8.410 0.554 RESID 5 (Q): N 120.419 120.419 122.648 -2.229 RESID 5 (Q): HA 5.576 5.576 5.488 0.088 RESID 5 (Q): C 174.670 174.670 174.480 0.190 RESID 5 (Q): CA 53.964 53.964 54.335 -0.371 RESID 5 (Q): CB 32.615 32.615 32.610 0.005 RESID 5 (Q): H 9.100 9.100 8.752 0.348 RESID 6 (I): N 123.595 123.595 129.566 -5.971 RESID 6 (I): HA 4.873 4.873 4.695 0.178 RESID 6 (I): C 174.190 174.190 175.152 -0.962 RESID 6 (I): CA 59.648 59.648 60.440 -0.792 RESID 6 (I): CB 41.291 41.291 38.914 2.377 RESID 6 (I): H 9.324 9.324 8.766 0.558 RESID 7 (K): N 126.672 126.672 128.906 -2.234 RESID 7 (K): HA 5.344 5.344 4.856 0.488 RESID 7 (K): C 175.017 175.017 175.723 -0.706 RESID 7 (K): CA 54.964 54.964 55.175 -0.211 RESID 7 (K): CB 35.036 35.036 33.174 1.862 RESID 7 (K): H 8.856 8.856 8.806 0.050 RESID 8 (I): N 122.466 122.466 125.856 -3.390 RESID 8 (I): HA 4.910 4.910 4.388 0.522 RESID 8 (I): C 174.430 174.430 175.483 -1.053 RESID 8 (I): CA 59.979 59.979 60.769 -0.790 RESID 8 (I): CB 41.386 41.386 38.275 3.111 RESID 8 (I): H 8.934 8.934 8.395 0.539 RESID 9 (Y): N 125.263 125.263 129.885 -4.622 RESID 9 (Y): HA 5.275 5.275 4.956 0.319 RESID 9 (Y): C 175.390 175.390 175.155 0.235 RESID 9 (Y): CA 56.600 56.600 57.235 -0.635 RESID 9 (Y): CB 40.120 40.120 38.321 1.800 RESID 9 (Y): H 9.000 9.000 9.184 -0.184 RESID 10 (S): N 115.822 115.822 118.828 -3.006 RESID 10 (S): HA 4.636 4.636 4.855 -0.219 RESID 10 (S): C 174.083 174.083 174.445 -0.362 RESID 10 (S): CA 57.986 57.986 56.309 1.677 RESID 10 (S): CB 64.962 64.962 65.261 -0.299 RESID 10 (S): H 8.206 8.206 7.972 0.234 RESID 11 (E): N 123.684 123.684 122.912 0.772 RESID 11 (E): HA 4.461 4.461 4.102 0.359 RESID 11 (E): C 175.284 175.284 176.805 -1.521 RESID 11 (E): CA 56.717 56.717 57.674 -0.957 RESID 11 (E): CB 29.811 29.811 29.991 -0.180 RESID 11 (E): H 8.812 8.812 8.699 0.113 RESID 12 (N): N 115.576 115.576 120.749 -5.173 RESID 12 (N): HA 4.791 4.791 4.609 0.182 RESID 12 (N): CA 55.000 55.000 52.749 2.251 RESID 12 (N): CB 39.441 39.441 37.874 1.567 RESID 12 (N): H 8.075 8.075 8.308 -0.233 RESID 13 (E): HA 4.253 4.253 4.032 0.221 RESID 13 (E): CA 59.000 59.000 59.360 -0.360 RESID 13 (E): CB 29.000 29.000 29.880 -0.880 RESID 14 (R): HA 4.028 4.028 4.096 -0.068 RESID 14 (R): CA 59.237 59.237 58.981 0.256 RESID 14 (R): CB 31.000 31.000 29.729 1.271 RESID 15 (E): HA 4.048 4.048 4.102 -0.054 RESID 15 (E): C 178.355 178.355 179.299 -0.944 RESID 15 (E): CA 59.348 59.348 59.074 0.274 RESID 15 (E): CB 29.169 29.169 29.214 -0.045 RESID 15 (E): H 7.705 7.705 8.026 -0.321 RESID 16 (F): N 119.437 119.437 120.770 -1.333 RESID 16 (F): HA 4.254 4.254 4.381 -0.127 RESID 16 (F): C 176.726 176.726 176.765 -0.039 RESID 16 (F): CA 60.663 60.663 60.526 0.137 RESID 16 (F): CB 38.889 38.889 39.404 -0.515 RESID 16 (F): H 8.053 8.053 8.100 -0.047 RESID 17 (R): N 117.585 117.585 119.648 -2.063 RESID 17 (R): HA 3.853 3.853 3.741 0.112 RESID 17 (R): C 179.156 179.156 178.514 0.642 RESID 17 (R): CA 59.149 59.149 60.131 -0.982 RESID 17 (R): CB 29.334 29.334 29.916 -0.582 RESID 17 (R): H 8.247 8.247 8.094 0.153 RESID 18 (E): N 118.621 118.621 119.116 -0.495 RESID 18 (E): HA 4.018 4.018 4.093 -0.075 RESID 18 (E): C 178.809 178.809 179.002 -0.193 RESID 18 (E): CA 59.149 59.149 59.015 0.134 RESID 18 (E): CB 28.737 28.737 29.031 -0.294 RESID 18 (E): H 8.031 8.031 7.779 0.252 RESID 19 (L): N 121.020 121.020 120.074 0.946 RESID 19 (L): HA 3.883 3.883 3.905 -0.022 RESID 19 (L): C 177.874 177.874 178.915 -1.041 RESID 19 (L): CA 57.939 57.939 57.576 0.363 RESID 19 (L): CB 41.139 41.139 40.801 0.338 RESID 19 (L): H 7.986 7.986 7.354 0.632 RESID 20 (I): N 118.908 118.908 118.138 0.770 RESID 20 (I): HA 3.083 3.083 2.854 0.229 RESID 20 (I): C 177.447 177.447 178.257 -0.810 RESID 20 (I): CA 64.891 64.891 65.012 -0.121 RESID 20 (I): CB 36.866 36.866 37.292 -0.426 RESID 20 (I): H 8.007 8.007 7.071 0.936 RESID 21 (E): N 117.787 117.787 118.863 -1.076 RESID 21 (E): HA 3.933 3.933 4.271 -0.338 RESID 21 (E): C 178.969 178.969 179.333 -0.364 RESID 21 (E): CA 59.098 59.098 58.745 0.353 RESID 21 (E): CB 28.250 28.250 29.506 -1.256 RESID 21 (E): H 7.747 7.747 8.002 -0.255 RESID 22 (R): N 117.258 117.258 118.127 -0.869 RESID 22 (R): HA 4.125 4.125 4.129 -0.004 RESID 22 (R): C 179.556 179.556 178.734 0.822 RESID 22 (R): CA 57.709 57.709 57.053 0.656 RESID 22 (R): CB 29.283 29.283 29.681 -0.398 RESID 22 (R): H 7.579 7.579 7.725 -0.146 RESID 23 (L): N 120.111 120.111 118.930 1.181 RESID 23 (L): HA 3.917 3.917 4.004 -0.087 RESID 23 (L): C 180.090 180.090 178.211 1.879 RESID 23 (L): CA 57.477 57.477 57.338 0.139 RESID 23 (L): CB 40.795 40.795 41.275 -0.480 RESID 23 (L): H 8.403 8.403 7.958 0.445 RESID 24 (E): N 117.996 117.996 115.959 2.037 RESID 24 (E): HA 4.165 4.165 4.227 -0.062 RESID 24 (E): C 177.874 177.874 177.532 0.342 RESID 24 (E): CA 58.389 58.389 58.262 0.127 RESID 24 (E): CB 28.608 28.608 29.570 -0.962 RESID 24 (E): H 8.400 8.400 7.515 0.885 RESID 25 (E): N 115.852 115.852 117.208 -1.356 RESID 25 (E): HA 4.301 4.301 4.392 -0.091 RESID 25 (E): C 176.930 176.930 177.238 -0.308 RESID 25 (E): CA 56.288 56.288 56.345 -0.057 RESID 25 (E): CB 29.205 29.205 30.450 -1.245 RESID 25 (E): H 7.410 7.410 7.552 -0.142 RESID 26 (E): N 118.759 118.759 120.139 -1.380 RESID 26 (E): HA 4.235 4.235 4.367 -0.132 RESID 26 (E): C 175.792 175.792 176.324 -0.532 RESID 26 (E): CA 56.381 56.381 55.966 0.415 RESID 26 (E): CB 29.025 29.025 30.300 -1.275 RESID 26 (E): H 7.356 7.356 7.726 -0.370 RESID 27 (R): N 121.906 121.906 122.757 -0.851 RESID 27 (R): HA 4.525 4.525 4.589 -0.064 RESID 27 (R): CA 53.261 53.261 53.435 -0.174 RESID 27 (R): CB 31.488 31.488 28.818 2.670 RESID 27 (R): H 8.009 8.009 8.527 -0.518 RESID 28 (P): HA 4.688 4.688 4.444 0.244 RESID 28 (P): C 176.219 176.219 176.096 0.123 RESID 28 (P): CA 62.818 62.818 64.090 -1.272 RESID 28 (P): CB 34.074 34.074 31.919 2.155 RESID 29 (S): N 117.944 117.944 111.871 6.073 RESID 29 (S): HA 4.339 4.339 4.511 -0.172 RESID 29 (S): C 174.530 174.530 173.224 1.306 RESID 29 (S): CA 60.322 60.322 57.674 2.648 RESID 29 (S): CB 63.372 63.372 64.139 -0.767 RESID 29 (S): H 8.640 8.640 7.777 0.863 RESID 30 (V): N 121.195 121.195 125.711 -4.516 RESID 30 (V): HA 4.444 4.444 4.092 0.352 RESID 30 (V): C 174.884 174.884 175.825 -0.941 RESID 30 (V): CA 60.616 60.616 62.328 -1.712 RESID 30 (V): CB 33.629 33.629 31.227 2.402 RESID 30 (V): H 8.336 8.336 8.796 -0.460 RESID 31 (Q): N 124.366 124.366 128.311 -3.945 RESID 31 (Q): HA 4.550 4.550 4.314 0.236 RESID 31 (Q): C 174.483 174.483 174.561 -0.078 RESID 31 (Q): CA 55.362 55.362 55.332 0.030 RESID 31 (Q): CB 29.747 29.747 29.061 0.687 RESID 31 (Q): H 8.661 8.661 8.552 0.109 RESID 32 (Y): N 119.240 119.240 120.688 -1.448 RESID 32 (Y): HA 5.773 5.773 5.557 0.216 RESID 32 (Y): C 173.869 173.869 174.976 -1.107 RESID 32 (Y): CA 55.533 55.533 54.961 0.572 RESID 32 (Y): CB 42.044 42.044 41.636 0.408 RESID 32 (Y): H 8.098 8.098 7.870 0.228 RESID 33 (T): N 113.095 113.095 118.010 -4.915 RESID 33 (T): HA 4.556 4.556 4.554 0.002 RESID 33 (T): C 173.095 173.095 173.124 -0.029 RESID 33 (T): CA 60.711 60.711 61.764 -1.053 RESID 33 (T): CB 71.828 71.828 71.392 0.436 RESID 33 (T): H 8.741 8.741 8.397 0.344 RESID 34 (E): N 126.281 126.281 128.656 -2.375 RESID 34 (E): HA 5.520 5.520 5.112 0.408 RESID 34 (E): C 175.017 175.017 176.153 -1.136 RESID 34 (E): CA 54.673 54.673 55.481 -0.808 RESID 34 (E): CB 31.618 31.618 30.478 1.140 RESID 34 (E): H 9.205 9.205 8.835 0.370 RESID 35 (T): N 117.827 117.827 124.731 -6.904 RESID 35 (T): HA 4.713 4.713 4.640 0.073 RESID 35 (T): C 172.908 172.908 173.709 -0.801 RESID 35 (T): CA 60.514 60.514 61.693 -1.179 RESID 35 (T): CB 71.081 71.081 71.165 -0.084 RESID 35 (T): H 8.866 8.866 8.772 0.094 RESID 36 (T): N 117.798 117.798 124.538 -6.740 RESID 36 (T): HA 4.980 4.980 4.488 0.492 RESID 36 (T): C 173.869 173.869 174.158 -0.289 RESID 36 (T): CA 61.482 61.482 63.049 -1.567 RESID 36 (T): CB 69.884 69.884 68.139 1.745 RESID 36 (T): H 8.454 8.454 8.853 -0.399 RESID 37 (R): N 125.152 125.152 127.607 -2.455 RESID 37 (R): HA 4.529 4.529 4.504 0.025 RESID 37 (R): C 176.085 176.085 175.576 0.509 RESID 37 (R): CA 55.281 55.281 54.171 1.110 RESID 37 (R): CB 31.988 31.988 30.281 1.707 RESID 37 (R): H 8.450 8.450 8.585 -0.135 RESID 38 (N): N 124.576 124.576 123.661 0.915 RESID 38 (N): HA 4.408 4.408 4.381 0.027 RESID 38 (N): C 175.017 175.017 175.046 -0.029 RESID 38 (N): CA 54.156 54.156 53.810 0.346 RESID 38 (N): CB 37.252 37.252 38.211 -0.959 RESID 38 (N): H 9.581 9.581 9.212 0.369 RESID 39 (G): N 103.892 103.892 103.984 -0.092 RESID 39 (G): C 173.522 173.522 174.229 -0.707 RESID 39 (G): CA 45.159 45.159 44.849 0.310 RESID 39 (G): H 8.607 8.607 8.072 0.535 RESID 40 (R): N 120.550 120.550 124.723 -4.173 RESID 40 (R): HA 4.625 4.625 4.546 0.079 RESID 40 (R): C 175.071 175.071 176.002 -0.931 RESID 40 (R): CA 55.235 55.235 54.251 0.985 RESID 40 (R): CB 31.466 31.466 29.166 2.300 RESID 40 (R): H 7.794 7.794 7.856 -0.062 RESID 41 (R): N 124.986 124.986 125.941 -0.955 RESID 41 (R): HA 4.650 4.650 4.329 0.321 RESID 41 (R): C 175.071 175.071 175.072 -0.001 RESID 41 (R): CA 55.761 55.761 56.092 -0.331 RESID 41 (R): CB 30.487 30.487 29.110 1.377 RESID 41 (R): H 8.670 8.670 8.483 0.187 RESID 42 (Q): N 121.577 121.577 122.616 -1.039 RESID 42 (Q): HA 5.292 5.292 4.954 0.338 RESID 42 (Q): C 174.163 174.163 174.280 -0.117 RESID 42 (Q): CA 53.814 53.814 53.380 0.434 RESID 42 (Q): CB 32.463 32.463 31.480 0.983 RESID 42 (Q): H 8.798 8.798 8.385 0.413 RESID 43 (L): N 125.904 125.904 127.692 -1.788 RESID 43 (L): HA 5.338 5.338 5.051 0.287 RESID 43 (L): C 175.525 175.525 176.017 -0.492 RESID 43 (L): CA 53.275 53.275 53.654 -0.379 RESID 43 (L): CB 46.125 46.125 43.746 2.379 RESID 43 (L): H 9.067 9.067 8.537 0.530 RESID 44 (T): N 119.669 119.669 125.452 -5.783 RESID 44 (T): HA 5.247 5.247 4.549 0.698 RESID 44 (T): C 173.843 173.843 173.838 0.005 RESID 44 (T): CA 61.850 61.850 63.363 -1.513 RESID 44 (T): CB 69.934 69.934 68.582 1.352 RESID 44 (T): H 8.863 8.863 8.936 -0.073 RESID 45 (I): N 128.542 128.542 128.322 0.220 RESID 45 (I): HA 4.773 4.773 4.993 -0.220 RESID 45 (I): C 174.323 174.323 175.335 -1.012 RESID 45 (I): CA 60.209 60.209 60.097 0.112 RESID 45 (I): CB 41.435 41.435 40.521 0.914 RESID 45 (I): H 9.473 9.473 8.714 0.759 RESID 46 (R): N 125.510 125.510 124.006 1.504 RESID 46 (R): HA 5.504 5.504 5.648 -0.144 RESID 46 (R): C 175.231 175.231 174.591 0.640 RESID 46 (R): CA 54.470 54.470 55.020 -0.550 RESID 46 (R): CB 33.049 33.049 34.428 -1.379 RESID 46 (R): H 8.834 8.834 8.977 -0.143 RESID 47 (S): N 113.644 113.644 114.883 -1.239 RESID 47 (S): HA 4.785 4.785 4.958 -0.173 RESID 47 (S): C 173.442 173.442 173.208 0.234 RESID 47 (S): CA 57.876 57.876 56.290 1.586 RESID 47 (S): CB 65.013 65.013 65.271 -0.258 RESID 47 (S): H 8.538 8.538 8.720 -0.182 RESID 48 (N): N 124.083 124.083 119.387 4.696 RESID 48 (N): HA 5.499 5.499 5.305 0.194 RESID 48 (N): C 174.430 174.430 174.571 -0.141 RESID 48 (N): CA 53.083 53.083 52.465 0.618 RESID 48 (N): CB 39.001 39.001 39.144 -0.143 RESID 48 (N): H 8.956 8.956 8.706 0.250 RESID 49 (D): N 121.236 121.236 120.610 0.626 RESID 49 (D): HA 4.960 4.960 4.840 0.120 RESID 49 (D): C 174.777 174.777 175.906 -1.129 RESID 49 (D): CA 52.535 52.535 53.640 -1.105 RESID 49 (D): CB 42.745 42.745 43.799 -1.054 RESID 49 (D): H 8.547 8.547 7.665 0.882 RESID 50 (K): N 128.272 128.272 123.969 4.303 RESID 50 (K): HA 2.878 2.878 3.615 -0.737 RESID 50 (K): C 177.047 177.047 177.436 -0.389 RESID 50 (K): CA 58.544 58.544 59.120 -0.577 RESID 50 (K): CB 31.967 31.967 32.072 -0.105 RESID 50 (K): H 8.684 8.684 8.545 0.139 RESID 51 (N): N 114.771 114.771 117.624 -2.853 RESID 51 (N): HA 4.287 4.287 4.447 -0.160 RESID 51 (N): C 177.928 177.928 177.492 0.436 RESID 51 (N): CA 56.083 56.083 55.939 0.144 RESID 51 (N): CB 37.575 37.575 37.919 -0.344 RESID 51 (N): H 8.042 8.042 8.475 -0.433 RESID 52 (E): N 121.020 121.020 120.371 0.649 RESID 52 (E): HA 4.006 4.006 4.185 -0.179 RESID 52 (E): C 177.581 177.581 178.497 -0.916 RESID 52 (E): CA 58.916 58.916 58.367 0.549 RESID 52 (E): CB 28.434 28.434 29.424 -0.990 RESID 52 (E): H 7.609 7.609 7.799 -0.190 RESID 53 (V): N 119.048 119.048 117.540 1.508 RESID 53 (V): HA 3.328 3.328 3.719 -0.391 RESID 53 (V): C 176.860 176.860 177.570 -0.710 RESID 53 (V): CA 66.555 66.555 66.404 0.151 RESID 53 (V): CB 30.760 30.760 30.962 -0.202 RESID 53 (V): H 7.679 7.679 7.901 -0.222 RESID 54 (D): N 118.766 118.766 120.193 -1.427 RESID 54 (D): HA 4.250 4.250 4.301 -0.051 RESID 54 (D): C 178.969 178.969 178.057 0.912 RESID 54 (D): CA 57.245 57.245 57.381 -0.136 RESID 54 (D): CB 39.258 39.258 40.883 -1.625 RESID 54 (D): H 8.153 8.153 7.734 0.419 RESID 55 (R): N 120.845 120.845 119.446 1.399 RESID 55 (R): HA 4.060 4.060 4.358 -0.298 RESID 55 (R): C 179.263 179.263 178.569 0.694 RESID 55 (R): CA 59.357 59.357 57.675 1.682 RESID 55 (R): CB 29.778 29.778 29.633 0.145 RESID 55 (R): H 7.675 7.675 7.365 0.310 RESID 56 (I): N 121.195 121.195 120.297 0.898 RESID 56 (I): HA 3.621 3.621 3.792 -0.171 RESID 56 (I): C 177.794 177.794 177.477 0.317 RESID 56 (I): CA 64.787 64.787 64.887 -0.100 RESID 56 (I): CB 37.398 37.398 38.067 -0.669 RESID 56 (I): H 8.302 8.302 7.576 0.726 RESID 57 (L): N 119.554 119.554 119.417 0.137 RESID 57 (L): HA 3.823 3.823 3.980 -0.157 RESID 57 (L): C 178.969 178.969 178.907 0.062 RESID 57 (L): CA 58.403 58.403 57.778 0.625 RESID 57 (L): CB 41.141 41.141 41.545 -0.404 RESID 57 (L): H 8.555 8.555 8.108 0.447 RESID 58 (E): N 117.828 117.828 118.567 -0.739 RESID 58 (E): HA 4.035 4.035 3.997 0.038 RESID 58 (E): C 178.515 178.515 178.214 0.301 RESID 58 (E): CA 59.113 59.113 59.035 0.078 RESID 58 (E): CB 28.489 28.489 29.096 -0.607 RESID 58 (E): H 7.693 7.693 8.062 -0.369 RESID 59 (E): N 119.258 119.258 120.914 -1.656 RESID 59 (E): HA 4.038 4.038 3.976 0.062 RESID 59 (E): C 179.076 179.076 178.841 0.235 RESID 59 (E): CA 58.896 58.896 58.938 -0.042 RESID 59 (E): CB 28.622 28.622 29.172 -0.550 RESID 59 (E): H 7.818 7.818 7.595 0.223 RESID 60 (V): N 119.251 119.251 118.818 0.433 RESID 60 (V): HA 3.454 3.454 3.698 -0.244 RESID 60 (V): C 177.153 177.153 177.304 -0.151 RESID 60 (V): CA 66.286 66.286 66.056 0.230 RESID 60 (V): CB 31.310 31.310 31.951 -0.641 RESID 60 (V): H 8.648 8.648 7.860 0.788 RESID 61 (R): N 117.466 117.466 119.011 -1.545 RESID 61 (R): HA 4.043 4.043 4.216 -0.173 RESID 61 (R): C 177.821 177.821 178.294 -0.473 RESID 61 (R): CA 58.917 58.917 57.829 1.088 RESID 61 (R): CB 29.625 29.625 29.629 -0.004 RESID 61 (R): H 7.976 7.976 7.636 0.340 RESID 62 (R): N 115.261 115.261 118.580 -3.319 RESID 62 (R): HA 4.139 4.139 4.348 -0.209 RESID 62 (R): C 177.848 177.848 177.668 0.180 RESID 62 (R): CA 57.864 57.864 56.877 0.987 RESID 62 (R): CB 30.623 30.623 30.257 0.366 RESID 62 (R): H 7.551 7.551 8.049 -0.498 RESID 63 (K): N 116.374 116.374 119.170 -2.796 RESID 63 (K): HA 4.371 4.371 4.274 0.097 RESID 63 (K): C 176.860 176.860 176.290 0.570 RESID 63 (K): CA 56.561 56.561 57.528 -0.967 RESID 63 (K): CB 33.477 33.477 33.746 -0.269 RESID 63 (K): H 8.019 8.019 8.003 0.016 RESID 64 (V): N 118.101 118.101 119.262 -1.161 RESID 64 (V): HA 4.564 4.564 4.526 0.038 RESID 64 (V): CA 60.821 60.821 59.374 1.447 RESID 64 (V): CB 31.433 31.433 33.509 -2.076 RESID 64 (V): H 8.476 8.476 7.926 0.550 RESID 65 (P): HA 4.462 4.462 4.411 0.051 RESID 65 (P): C 177.554 177.554 176.967 0.587 RESID 65 (P): CA 64.415 64.415 64.835 -0.420 RESID 65 (P): CB 31.967 31.967 32.136 -0.170 RESID 66 (N): N 114.861 114.861 116.082 -1.221 RESID 66 (N): HA 4.763 4.763 4.757 0.006 RESID 66 (N): C 175.525 175.525 174.470 1.055 RESID 66 (N): CA 53.153 53.153 52.707 0.446 RESID 66 (N): CB 38.075 38.075 37.903 0.172 RESID 66 (N): H 8.587 8.587 8.278 0.309 RESID 67 (A): N 122.886 122.886 123.275 -0.389 RESID 67 (A): HA 4.388 4.388 4.497 -0.109 RESID 67 (A): C 177.340 177.340 177.120 0.220 RESID 67 (A): CA 52.729 52.729 51.873 0.856 RESID 67 (A): CB 18.573 18.573 19.896 -1.323 RESID 67 (A): H 7.888 7.888 7.419 0.469 RESID 68 (R): N 121.922 121.922 125.222 -3.300 RESID 68 (R): HA 4.633 4.633 4.411 0.222 RESID 68 (R): C 174.964 174.964 175.187 -0.223 RESID 68 (R): CA 55.338 55.338 55.331 0.007 RESID 68 (R): CB 30.958 30.958 30.192 0.766 RESID 68 (R): H 8.459 8.459 8.308 0.151 RESID 69 (V): N 123.012 123.012 125.357 -2.345 RESID 69 (V): HA 5.020 5.020 4.891 0.129 RESID 69 (V): C 175.498 175.498 175.124 0.374 RESID 69 (V): CA 61.025 61.025 60.522 0.503 RESID 69 (V): CB 34.327 34.327 33.826 0.501 RESID 69 (V): H 8.498 8.498 8.178 0.320 RESID 70 (R): N 125.842 125.842 129.869 -4.027 RESID 70 (R): HA 4.766 4.766 4.722 0.044 RESID 70 (R): C 174.724 174.724 174.450 0.274 RESID 70 (R): CA 55.000 55.000 54.377 0.623 RESID 70 (R): CB 32.900 32.900 31.566 1.334 RESID 70 (R): H 9.037 9.037 8.599 0.438 RESID 71 (E): N 126.956 126.956 128.219 -1.263 RESID 71 (E): HA 5.378 5.378 4.980 0.398 RESID 71 (E): C 175.098 175.098 176.043 -0.945 RESID 71 (E): CA 54.704 54.704 55.222 -0.518 RESID 71 (E): CB 30.803 30.803 31.122 -0.319 RESID 71 (E): H 9.178 9.178 8.866 0.312 RESID 72 (T): N 117.998 117.998 117.411 0.587 RESID 72 (T): HA 4.670 4.670 4.708 -0.038 RESID 72 (T): C 172.561 172.561 173.627 -1.066 RESID 72 (T): CA 60.856 60.856 60.818 0.038 RESID 72 (T): CB 71.578 71.578 71.183 0.395 RESID 72 (T): H 9.028 9.028 8.659 0.369 RESID 73 (E): N 123.883 123.883 127.721 -3.838 RESID 73 (E): HA 4.550 4.550 4.492 0.058 RESID 73 (E): C 176.432 176.432 176.919 -0.487 RESID 73 (E): CA 55.219 55.219 55.511 -0.292 RESID 73 (E): CB 30.529 30.529 29.538 0.991 RESID 73 (E): H 8.549 8.549 8.943 -0.394 RESID 74 (T): N 117.513 117.513 121.304 -3.791 RESID 74 (T): HA 4.309 4.309 4.094 0.215 RESID 74 (T): C 174.911 174.911 175.971 -1.060 RESID 74 (T): CA 61.789 61.789 64.762 -2.973 RESID 74 (T): CB 69.590 69.590 68.761 0.829 RESID 74 (T): H 8.427 8.427 8.338 0.089 RESID 75 (G): N 111.048 111.048 109.802 1.246 RESID 75 (G): C 174.270 174.270 173.990 0.280 RESID 75 (G): CA 45.142 45.142 44.774 0.368 RESID 75 (G): H 8.400 8.400 7.467 0.933 RESID 76 (S): N 115.611 115.611 120.283 -4.672 RESID 76 (S): HA 4.369 4.369 4.421 -0.052 RESID 76 (S): C 174.831 174.831 174.855 -0.024 RESID 76 (S): CA 58.402 58.402 60.491 -2.089 RESID 76 (S): CB 63.701 63.701 63.812 -0.111 RESID 76 (S): H 8.249 8.249 8.047 0.202 RESID 77 (L): N 123.994 123.994 120.766 3.228 RESID 77 (L): HA 4.281 4.281 4.739 -0.458 RESID 77 (L): C 177.314 177.314 175.753 1.561 RESID 77 (L): CA 55.022 55.022 53.642 1.380 RESID 77 (L): CB 41.943 41.943 41.584 0.359 RESID 77 (L): H 8.310 8.310 7.907 0.403 RESID 78 (E): N 120.798 120.798 120.929 -0.131 RESID 78 (E): HA 4.150 4.150 4.342 -0.192 RESID 78 (E): C 176.192 176.192 177.141 -0.949 RESID 78 (E): CA 56.511 56.511 56.194 0.317 RESID 78 (E): CB 29.801 29.801 30.588 -0.787 RESID 78 (E): H 8.202 8.202 8.262 -0.060 RESID 79 (H): N 118.993 118.993 120.666 -1.673 RESID 79 (H): HA 4.650 4.650 4.377 0.273 RESID 79 (H): C 174.163 174.163 174.676 -0.513 RESID 79 (H): CA 55.352 55.352 56.023 -0.671 RESID 79 (H): CB 28.694 28.694 28.398 0.296 RESID 79 (H): H 8.492 8.492 8.874 -0.382 RESID 80 (H): N 119.027 119.027 123.815 -4.788 RESID 80 (H): HA 4.652 4.652 4.544 0.108 RESID 80 (H): C 174.136 174.136 175.099 -0.963 RESID 80 (H): CA 55.057 55.057 55.415 -0.358 RESID 80 (H): CB 28.548 28.548 30.937 -2.389 RESID 80 (H): H 8.545 8.545 8.221 0.324 RESID 81 (H): N 119.621 119.621 123.064 -3.443 RESID 81 (H): HA 4.671 4.671 4.415 0.256 RESID 81 (H): C 174.163 174.163 174.745 -0.582 RESID 81 (H): CA 55.163 55.163 56.068 -0.905 RESID 81 (H): CB 28.669 28.669 30.088 -1.419 RESID 81 (H): H 8.665 8.665 8.341 0.324 RESID 82 (H): N 120.375 120.375 126.569 -6.194 RESID 82 (H): HA 4.687 4.687 4.707 -0.020 RESID 82 (H): C 173.896 173.896 173.779 0.117 RESID 82 (H): CA 55.182 55.182 55.788 -0.607 RESID 82 (H): CB 28.792 28.792 29.861 -1.069 RESID 82 (H): H 8.703 8.703 8.550 0.153 RESID 83 (H): N 120.673 120.673 124.825 -4.152 RESID 83 (H): HA 4.680 4.680 4.756 -0.076 RESID 83 (H): C 173.442 173.442 174.590 -1.148 RESID 83 (H): CA 55.314 55.314 55.767 -0.453 RESID 83 (H): CB 28.703 28.703 30.705 -2.002 RESID 83 (H): H 8.597 8.597 8.396 0.201 N HA C CA CB H RESID 3 (Q): -1.601 0.530 -0.818 0.496 1.001 -0.229 RESID 4 (W): 0.087 -0.033 -0.015 2.226 -0.062 0.554 RESID 5 (Q): -2.229 0.088 0.190 -0.371 0.005 0.348 RESID 6 (I): -5.971 0.178 -0.962 -0.792 2.377 0.558 RESID 7 (K): -2.234 0.488 -0.706 -0.211 1.862 0.050 RESID 8 (I): -3.390 0.522 -1.053 -0.790 3.111 0.539 RESID 9 (Y): -4.622 0.319 0.235 -0.635 1.800 -0.184 RESID 10 (S): -3.006 -0.219 -0.362 1.677 -0.299 0.234 RESID 11 (E): 0.772 0.359 -1.521 -0.957 -0.180 0.113 RESID 12 (N): -5.173 0.182 ----- 2.251 1.567 -0.233 RESID 13 (E): ----- 0.221 ----- -0.360 -0.880 ----- RESID 14 (R): ----- -0.068 ----- 0.256 1.271 ----- RESID 15 (E): ----- -0.054 -0.944 0.274 -0.045 -0.321 RESID 16 (F): -1.333 -0.127 -0.039 0.137 -0.515 -0.047 RESID 17 (R): -2.063 0.112 0.642 -0.982 -0.582 0.153 RESID 18 (E): -0.495 -0.075 -0.193 0.134 -0.294 0.252 RESID 19 (L): 0.946 -0.022 -1.041 0.363 0.338 0.632 RESID 20 (I): 0.770 0.229 -0.810 -0.121 -0.426 0.936 RESID 21 (E): -1.076 -0.338 -0.364 0.353 -1.256 -0.255 RESID 22 (R): -0.869 -0.004 0.822 0.656 -0.398 -0.146 RESID 23 (L): 1.181 -0.087 1.879 0.139 -0.480 0.445 RESID 24 (E): 2.037 -0.062 0.342 0.127 -0.962 0.885 RESID 25 (E): -1.356 -0.091 -0.308 -0.057 -1.245 -0.142 RESID 26 (E): -1.380 -0.132 -0.532 0.415 -1.275 -0.370 RESID 27 (R): -0.851 -0.064 ----- -0.174 2.670 -0.518 RESID 28 (P): ----- 0.244 0.123 -1.272 2.155 ----- RESID 29 (S): 6.073 -0.172 1.306 2.648 -0.767 0.863 RESID 30 (V): -4.516 0.352 -0.941 -1.712 2.402 -0.460 RESID 31 (Q): -3.945 0.236 -0.078 0.030 0.687 0.109 RESID 32 (Y): -1.448 0.216 -1.107 0.572 0.408 0.228 RESID 33 (T): -4.915 0.002 -0.029 -1.053 0.436 0.344 RESID 34 (E): -2.375 0.408 -1.136 -0.808 1.140 0.370 RESID 35 (T): -6.904 0.073 -0.801 -1.179 -0.084 0.094 RESID 36 (T): -6.740 0.492 -0.289 -1.567 1.745 -0.399 RESID 37 (R): -2.455 0.025 0.509 1.110 1.707 -0.135 RESID 38 (N): 0.915 0.027 -0.029 0.346 -0.959 0.369 RESID 39 (G): -0.092 ----- -0.707 0.310 ----- 0.535 RESID 40 (R): -4.173 0.079 -0.931 0.985 2.300 -0.062 RESID 41 (R): -0.955 0.321 -0.001 -0.331 1.377 0.187 RESID 42 (Q): -1.039 0.338 -0.117 0.434 0.983 0.413 RESID 43 (L): -1.788 0.287 -0.492 -0.379 2.379 0.530 RESID 44 (T): -5.783 0.698 0.005 -1.513 1.352 -0.073 RESID 45 (I): 0.220 -0.220 -1.012 0.112 0.914 0.759 RESID 46 (R): 1.504 -0.144 0.640 -0.550 -1.379 -0.143 RESID 47 (S): -1.239 -0.173 0.234 1.586 -0.258 -0.182 RESID 48 (N): 4.696 0.194 -0.141 0.618 -0.143 0.250 RESID 49 (D): 0.626 0.120 -1.129 -1.105 -1.054 0.882 RESID 50 (K): 4.303 -0.737 -0.389 -0.577 -0.105 0.139 RESID 51 (N): -2.853 -0.160 0.436 0.144 -0.344 -0.433 RESID 52 (E): 0.649 -0.179 -0.916 0.549 -0.990 -0.190 RESID 53 (V): 1.508 -0.391 -0.710 0.151 -0.202 -0.222 RESID 54 (D): -1.427 -0.051 0.912 -0.136 -1.625 0.419 RESID 55 (R): 1.399 -0.298 0.694 1.682 0.145 0.310 RESID 56 (I): 0.898 -0.171 0.317 -0.100 -0.669 0.726 RESID 57 (L): 0.137 -0.157 0.062 0.625 -0.404 0.447 RESID 58 (E): -0.739 0.038 0.301 0.078 -0.607 -0.369 RESID 59 (E): -1.656 0.062 0.235 -0.042 -0.550 0.223 RESID 60 (V): 0.433 -0.244 -0.151 0.230 -0.641 0.788 RESID 61 (R): -1.545 -0.173 -0.473 1.088 -0.004 0.340 RESID 62 (R): -3.319 -0.209 0.180 0.987 0.366 -0.498 RESID 63 (K): -2.796 0.097 0.570 -0.967 -0.269 0.016 RESID 64 (V): -1.161 0.038 ----- 1.447 -2.076 0.550 RESID 65 (P): ----- 0.051 0.587 -0.420 -0.170 ----- RESID 66 (N): -1.221 0.006 1.055 0.446 0.172 0.309 RESID 67 (A): -0.389 -0.109 0.220 0.856 -1.323 0.469 RESID 68 (R): -3.300 0.222 -0.223 0.007 0.766 0.151 RESID 69 (V): -2.345 0.129 0.374 0.503 0.501 0.320 RESID 70 (R): -4.027 0.044 0.274 0.623 1.334 0.438 RESID 71 (E): -1.263 0.398 -0.945 -0.518 -0.319 0.312 RESID 72 (T): 0.587 -0.038 -1.066 0.038 0.395 0.369 RESID 73 (E): -3.838 0.058 -0.487 -0.292 0.991 -0.394 RESID 74 (T): -3.791 0.215 -1.060 -2.973 0.829 0.089 RESID 75 (G): 1.246 ----- 0.280 0.368 ----- 0.933 RESID 76 (S): -4.672 -0.052 -0.024 -2.089 -0.111 0.202 RESID 77 (L): 3.228 -0.458 1.561 1.380 0.359 0.403 RESID 78 (E): -0.131 -0.192 -0.949 0.317 -0.787 -0.060 RESID 79 (H): -1.673 0.273 -0.513 -0.671 0.296 -0.382 RESID 80 (H): -4.788 0.108 -0.963 -0.358 -2.389 0.324 RESID 81 (H): -3.443 0.256 -0.582 -0.905 -1.419 0.324 RESID 82 (H): -6.194 -0.020 0.117 -0.607 -1.069 0.153 RESID 83 (H): -4.152 -0.076 -1.148 -0.453 -2.002 0.201 DATA CS_STAT_INFO N RMS: 2.984 ppm Count: 76 Average Difference: 1.481 +/- 2.608 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 79 Average Difference: -0.045 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.796 ppm Count: 77 Average Difference: 0.223 +/- 0.769 ppm DATA CS_STAT_INFO CA RMS: 0.958 ppm Count: 82 Average Difference: -0.006 +/- 0.963 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 79 Average Difference: -0.133 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 77 Average Difference: -0.184 +/- 0.376 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): C 168.636 168.636 171.802 -3.166 RESID 2 (G): CA 42.933 42.933 44.731 -1.798 RESID 3 (Q): N 118.136 118.136 119.901 -1.765 RESID 3 (Q): HA 4.603 4.603 4.643 -0.040 RESID 3 (Q): C 173.682 173.682 174.222 -0.540 RESID 3 (Q): CA 55.895 55.895 54.334 1.561 RESID 3 (Q): CB 31.096 31.096 31.763 -0.667 RESID 3 (Q): H 7.989 7.989 7.947 0.042 RESID 4 (W): N 124.214 124.214 125.903 -1.689 RESID 4 (W): HA 5.145 5.145 5.267 -0.122 RESID 4 (W): C 175.151 175.151 175.140 0.011 RESID 4 (W): CA 58.000 58.000 55.631 2.369 RESID 4 (W): CB 32.615 32.615 32.520 0.095 RESID 4 (W): H 8.964 8.964 8.843 0.121 RESID 5 (Q): N 120.419 120.419 123.959 -3.540 RESID 5 (Q): HA 5.576 5.576 5.281 0.295 RESID 5 (Q): C 174.670 174.670 174.088 0.582 RESID 5 (Q): CA 53.964 53.964 54.197 -0.233 RESID 5 (Q): CB 32.615 32.615 32.277 0.338 RESID 5 (Q): H 9.100 9.100 8.825 0.275 RESID 6 (I): N 123.595 123.595 129.568 -5.973 RESID 6 (I): HA 4.873 4.873 4.675 0.198 RESID 6 (I): C 174.190 174.190 175.446 -1.256 RESID 6 (I): CA 59.648 59.648 60.450 -0.803 RESID 6 (I): CB 41.291 41.291 38.388 2.903 RESID 6 (I): H 9.324 9.324 8.510 0.814 RESID 7 (K): N 126.672 126.672 129.174 -2.502 RESID 7 (K): HA 5.344 5.344 4.858 0.486 RESID 7 (K): C 175.017 175.017 175.819 -0.802 RESID 7 (K): CA 54.964 54.964 55.521 -0.557 RESID 7 (K): CB 35.036 35.036 33.177 1.859 RESID 7 (K): H 8.856 8.856 8.584 0.272 RESID 8 (I): N 122.466 122.466 126.014 -3.548 RESID 8 (I): HA 4.910 4.910 4.424 0.486 RESID 8 (I): C 174.430 174.430 175.082 -0.652 RESID 8 (I): CA 59.979 59.979 60.607 -0.628 RESID 8 (I): CB 41.386 41.386 38.654 2.732 RESID 8 (I): H 8.934 8.934 8.669 0.265 RESID 9 (Y): N 125.263 125.263 128.713 -3.450 RESID 9 (Y): HA 5.275 5.275 4.750 0.525 RESID 9 (Y): C 175.390 175.390 174.913 0.477 RESID 9 (Y): CA 56.600 56.600 57.141 -0.541 RESID 9 (Y): CB 40.120 40.120 37.826 2.294 RESID 9 (Y): H 9.000 9.000 9.128 -0.128 RESID 10 (S): N 115.822 115.822 116.918 -1.096 RESID 10 (S): HA 4.636 4.636 4.937 -0.301 RESID 10 (S): C 174.083 174.083 175.148 -1.065 RESID 10 (S): CA 57.986 57.986 55.438 2.548 RESID 10 (S): CB 64.962 64.962 64.754 0.208 RESID 10 (S): H 8.206 8.206 7.796 0.410 RESID 11 (E): N 123.684 123.684 123.202 0.482 RESID 11 (E): HA 4.461 4.461 4.247 0.214 RESID 11 (E): C 175.284 175.284 176.480 -1.196 RESID 11 (E): CA 56.717 56.717 57.048 -0.331 RESID 11 (E): CB 29.811 29.811 30.238 -0.427 RESID 11 (E): H 8.812 8.812 8.775 0.037 RESID 12 (N): N 115.576 115.576 119.063 -3.487 RESID 12 (N): HA 4.791 4.791 4.783 0.008 RESID 12 (N): CA 55.000 55.000 52.524 2.476 RESID 12 (N): CB 39.441 39.441 39.390 0.051 RESID 12 (N): H 8.075 8.075 7.866 0.209 RESID 13 (E): HA 4.253 4.253 3.927 0.326 RESID 13 (E): CA 59.000 59.000 59.980 -0.980 RESID 13 (E): CB 29.000 29.000 29.606 -0.606 RESID 14 (R): HA 4.028 4.028 4.175 -0.147 RESID 14 (R): CA 59.237 59.237 58.195 1.042 RESID 14 (R): CB 31.000 31.000 29.992 1.008 RESID 15 (E): HA 4.048 4.048 4.114 -0.066 RESID 15 (E): C 178.355 178.355 178.530 -0.175 RESID 15 (E): CA 59.348 59.348 58.953 0.395 RESID 15 (E): CB 29.169 29.169 29.483 -0.313 RESID 15 (E): H 7.705 7.705 7.905 -0.200 RESID 16 (F): N 119.437 119.437 120.780 -1.343 RESID 16 (F): HA 4.254 4.254 4.182 0.072 RESID 16 (F): C 176.726 176.726 177.235 -0.509 RESID 16 (F): CA 60.663 60.663 61.347 -0.685 RESID 16 (F): CB 38.889 38.889 39.250 -0.361 RESID 16 (F): H 8.053 8.053 8.081 -0.028 RESID 17 (R): N 117.585 117.585 117.994 -0.409 RESID 17 (R): HA 3.853 3.853 4.002 -0.149 RESID 17 (R): C 179.156 179.156 178.896 0.260 RESID 17 (R): CA 59.149 59.149 58.003 1.146 RESID 17 (R): CB 29.334 29.334 29.064 0.270 RESID 17 (R): H 8.247 8.247 8.083 0.164 RESID 18 (E): N 118.621 118.621 121.094 -2.473 RESID 18 (E): HA 4.018 4.018 4.272 -0.254 RESID 18 (E): C 178.809 178.809 178.990 -0.181 RESID 18 (E): CA 59.149 59.149 59.089 0.060 RESID 18 (E): CB 28.737 28.737 29.393 -0.656 RESID 18 (E): H 8.031 8.031 7.816 0.215 RESID 19 (L): N 121.020 121.020 120.638 0.382 RESID 19 (L): HA 3.883 3.883 3.893 -0.010 RESID 19 (L): C 177.874 177.874 178.860 -0.986 RESID 19 (L): CA 57.939 57.939 57.782 0.157 RESID 19 (L): CB 41.139 41.139 40.554 0.585 RESID 19 (L): H 7.986 7.986 7.678 0.308 RESID 20 (I): N 118.908 118.908 118.210 0.698 RESID 20 (I): HA 3.083 3.083 3.033 0.050 RESID 20 (I): C 177.447 177.447 178.436 -0.989 RESID 20 (I): CA 64.891 64.891 64.062 0.829 RESID 20 (I): CB 36.866 36.866 36.290 0.576 RESID 20 (I): H 8.007 8.007 7.558 0.449 RESID 21 (E): N 117.787 117.787 119.599 -1.812 RESID 21 (E): HA 3.933 3.933 3.935 -0.002 RESID 21 (E): C 178.969 178.969 179.477 -0.508 RESID 21 (E): CA 59.098 59.098 59.404 -0.306 RESID 21 (E): CB 28.250 28.250 29.392 -1.141 RESID 21 (E): H 7.747 7.747 7.726 0.021 RESID 22 (R): N 117.258 117.258 118.529 -1.271 RESID 22 (R): HA 4.125 4.125 4.041 0.084 RESID 22 (R): C 179.556 179.556 178.894 0.662 RESID 22 (R): CA 57.709 57.709 57.841 -0.132 RESID 22 (R): CB 29.283 29.283 29.454 -0.171 RESID 22 (R): H 7.579 7.579 7.886 -0.307 RESID 23 (L): N 120.111 120.111 118.960 1.151 RESID 23 (L): HA 3.917 3.917 3.886 0.031 RESID 23 (L): C 180.090 180.090 179.064 1.026 RESID 23 (L): CA 57.477 57.477 58.184 -0.707 RESID 23 (L): CB 40.795 40.795 41.087 -0.293 RESID 23 (L): H 8.403 8.403 8.145 0.258 RESID 24 (E): N 117.996 117.996 118.213 -0.217 RESID 24 (E): HA 4.165 4.165 4.038 0.127 RESID 24 (E): C 177.874 177.874 178.532 -0.658 RESID 24 (E): CA 58.389 58.389 59.457 -1.068 RESID 24 (E): CB 28.608 28.608 29.580 -0.972 RESID 24 (E): H 8.400 8.400 7.596 0.804 RESID 25 (E): N 115.852 115.852 116.700 -0.848 RESID 25 (E): HA 4.301 4.301 4.193 0.108 RESID 25 (E): C 176.930 176.930 178.451 -1.521 RESID 25 (E): CA 56.288 56.288 57.842 -1.554 RESID 25 (E): CB 29.205 29.205 29.148 0.058 RESID 25 (E): H 7.410 7.410 7.590 -0.180 RESID 26 (E): N 118.759 118.759 117.944 0.815 RESID 26 (E): HA 4.235 4.235 4.294 -0.059 RESID 26 (E): C 175.792 175.792 176.851 -1.059 RESID 26 (E): CA 56.381 56.381 56.820 -0.439 RESID 26 (E): CB 29.025 29.025 30.460 -1.435 RESID 26 (E): H 7.356 7.356 7.803 -0.447 RESID 27 (R): N 121.906 121.906 116.737 5.169 RESID 27 (R): HA 4.525 4.525 4.069 0.456 RESID 27 (R): CA 53.261 53.261 56.431 -3.170 RESID 27 (R): CB 31.488 31.488 27.921 3.567 RESID 27 (R): H 8.009 8.009 7.978 0.031 RESID 28 (P): HA 4.688 4.688 4.413 0.275 RESID 28 (P): C 176.219 176.219 177.042 -0.823 RESID 28 (P): CA 62.818 62.818 64.439 -1.621 RESID 28 (P): CB 34.074 34.074 32.048 2.026 RESID 29 (S): N 117.944 117.944 115.459 2.485 RESID 29 (S): HA 4.339 4.339 4.586 -0.247 RESID 29 (S): C 174.530 174.530 173.561 0.969 RESID 29 (S): CA 60.322 60.322 57.479 2.843 RESID 29 (S): CB 63.372 63.372 63.736 -0.364 RESID 29 (S): H 8.640 8.640 7.990 0.650 RESID 30 (V): N 121.195 121.195 125.241 -4.046 RESID 30 (V): HA 4.444 4.444 4.005 0.439 RESID 30 (V): C 174.884 174.884 175.923 -1.039 RESID 30 (V): CA 60.616 60.616 62.586 -1.970 RESID 30 (V): CB 33.629 33.629 30.515 3.114 RESID 30 (V): H 8.336 8.336 8.242 0.094 RESID 31 (Q): N 124.366 124.366 128.437 -4.071 RESID 31 (Q): HA 4.550 4.550 4.322 0.228 RESID 31 (Q): C 174.483 174.483 174.681 -0.198 RESID 31 (Q): CA 55.362 55.362 55.316 0.046 RESID 31 (Q): CB 29.747 29.747 28.417 1.330 RESID 31 (Q): H 8.661 8.661 8.227 0.434 RESID 32 (Y): N 119.240 119.240 121.860 -2.620 RESID 32 (Y): HA 5.773 5.773 5.484 0.289 RESID 32 (Y): C 173.869 173.869 175.130 -1.261 RESID 32 (Y): CA 55.533 55.533 54.730 0.804 RESID 32 (Y): CB 42.044 42.044 41.324 0.720 RESID 32 (Y): H 8.098 8.098 7.721 0.377 RESID 33 (T): N 113.095 113.095 119.013 -5.918 RESID 33 (T): HA 4.556 4.556 4.576 -0.020 RESID 33 (T): C 173.095 173.095 172.959 0.136 RESID 33 (T): CA 60.711 60.711 61.689 -0.978 RESID 33 (T): CB 71.828 71.828 71.087 0.741 RESID 33 (T): H 8.741 8.741 8.453 0.288 RESID 34 (E): N 126.281 126.281 128.835 -2.554 RESID 34 (E): HA 5.520 5.520 5.019 0.501 RESID 34 (E): C 175.017 175.017 176.038 -1.021 RESID 34 (E): CA 54.673 54.673 55.805 -1.132 RESID 34 (E): CB 31.618 31.618 30.573 1.045 RESID 34 (E): H 9.205 9.205 8.909 0.296 RESID 35 (T): N 117.827 117.827 123.260 -5.433 RESID 35 (T): HA 4.713 4.713 4.679 0.034 RESID 35 (T): C 172.908 172.908 172.691 0.217 RESID 35 (T): CA 60.514 60.514 61.017 -0.503 RESID 35 (T): CB 71.081 71.081 71.448 -0.367 RESID 35 (T): H 8.866 8.866 8.534 0.332 RESID 36 (T): N 117.798 117.798 118.721 -0.923 RESID 36 (T): HA 4.980 4.980 4.917 0.063 RESID 36 (T): C 173.869 173.869 173.641 0.228 RESID 36 (T): CA 61.482 61.482 61.443 0.039 RESID 36 (T): CB 69.884 69.884 69.838 0.047 RESID 36 (T): H 8.454 8.454 8.416 0.038 RESID 37 (R): N 125.152 125.152 126.857 -1.705 RESID 37 (R): HA 4.529 4.529 4.609 -0.080 RESID 37 (R): C 176.085 176.085 175.517 0.568 RESID 37 (R): CA 55.281 55.281 54.169 1.112 RESID 37 (R): CB 31.988 31.988 31.709 0.279 RESID 37 (R): H 8.450 8.450 8.666 -0.216 RESID 38 (N): N 124.576 124.576 124.154 0.422 RESID 38 (N): HA 4.408 4.408 4.410 -0.002 RESID 38 (N): C 175.017 175.017 174.973 0.044 RESID 38 (N): CA 54.156 54.156 53.492 0.664 RESID 38 (N): CB 37.252 37.252 37.296 -0.044 RESID 38 (N): H 9.581 9.581 9.310 0.271 RESID 39 (G): N 103.892 103.892 102.889 1.003 RESID 39 (G): C 173.522 173.522 173.400 0.122 RESID 39 (G): CA 45.159 45.159 45.164 -0.005 RESID 39 (G): H 8.607 8.607 8.538 0.069 RESID 40 (R): N 120.550 120.550 120.581 -0.031 RESID 40 (R): HA 4.625 4.625 4.582 0.043 RESID 40 (R): C 175.071 175.071 175.398 -0.327 RESID 40 (R): CA 55.235 55.235 53.970 1.265 RESID 40 (R): CB 31.466 31.466 31.360 0.106 RESID 40 (R): H 7.794 7.794 7.521 0.273 RESID 41 (R): N 124.986 124.986 127.390 -2.404 RESID 41 (R): HA 4.650 4.650 4.377 0.273 RESID 41 (R): C 175.071 175.071 175.437 -0.366 RESID 41 (R): CA 55.761 55.761 54.946 0.815 RESID 41 (R): CB 30.487 30.487 28.507 1.980 RESID 41 (R): H 8.670 8.670 8.762 -0.092 RESID 42 (Q): N 121.577 121.577 122.009 -0.432 RESID 42 (Q): HA 5.292 5.292 5.155 0.137 RESID 42 (Q): C 174.163 174.163 174.325 -0.162 RESID 42 (Q): CA 53.814 53.814 53.644 0.170 RESID 42 (Q): CB 32.463 32.463 31.706 0.758 RESID 42 (Q): H 8.798 8.798 8.648 0.150 RESID 43 (L): N 125.904 125.904 123.555 2.349 RESID 43 (L): HA 5.338 5.338 5.137 0.201 RESID 43 (L): C 175.525 175.525 175.448 0.077 RESID 43 (L): CA 53.275 53.275 54.059 -0.784 RESID 43 (L): CB 46.125 46.125 45.558 0.567 RESID 43 (L): H 9.067 9.067 8.415 0.652 RESID 44 (T): N 119.669 119.669 124.793 -5.124 RESID 44 (T): HA 5.247 5.247 4.514 0.733 RESID 44 (T): C 173.843 173.843 173.924 -0.081 RESID 44 (T): CA 61.850 61.850 63.081 -1.231 RESID 44 (T): CB 69.934 69.934 68.216 1.718 RESID 44 (T): H 8.863 8.863 8.749 0.114 RESID 45 (I): N 128.542 128.542 128.340 0.202 RESID 45 (I): HA 4.773 4.773 5.093 -0.320 RESID 45 (I): C 174.323 174.323 175.502 -1.179 RESID 45 (I): CA 60.209 60.209 60.227 -0.018 RESID 45 (I): CB 41.435 41.435 40.281 1.154 RESID 45 (I): H 9.473 9.473 8.737 0.736 RESID 46 (R): N 125.510 125.510 124.896 0.614 RESID 46 (R): HA 5.504 5.504 5.310 0.194 RESID 46 (R): C 175.231 175.231 174.947 0.284 RESID 46 (R): CA 54.470 54.470 55.107 -0.637 RESID 46 (R): CB 33.049 33.049 34.133 -1.084 RESID 46 (R): H 8.834 8.834 9.016 -0.182 RESID 47 (S): N 113.644 113.644 117.280 -3.636 RESID 47 (S): HA 4.785 4.785 4.955 -0.170 RESID 47 (S): C 173.442 173.442 172.884 0.558 RESID 47 (S): CA 57.876 57.876 57.156 0.720 RESID 47 (S): CB 65.013 65.013 67.442 -2.429 RESID 47 (S): H 8.538 8.538 9.031 -0.493 RESID 48 (N): N 124.083 124.083 118.106 5.977 RESID 48 (N): HA 5.499 5.499 5.315 0.184 RESID 48 (N): C 174.430 174.430 174.832 -0.402 RESID 48 (N): CA 53.083 53.083 53.274 -0.191 RESID 48 (N): CB 39.001 39.001 41.596 -2.595 RESID 48 (N): H 8.956 8.956 8.862 0.094 RESID 49 (D): N 121.236 121.236 121.244 -0.008 RESID 49 (D): HA 4.960 4.960 4.698 0.262 RESID 49 (D): C 174.777 174.777 176.947 -2.170 RESID 49 (D): CA 52.535 52.535 53.011 -0.476 RESID 49 (D): CB 42.745 42.745 42.678 0.067 RESID 49 (D): H 8.547 8.547 7.873 0.674 RESID 50 (K): N 128.272 128.272 124.911 3.361 RESID 50 (K): HA 2.878 2.878 3.560 -0.682 RESID 50 (K): C 177.047 177.047 177.650 -0.603 RESID 50 (K): CA 58.544 58.544 58.917 -0.373 RESID 50 (K): CB 31.967 31.967 32.026 -0.059 RESID 50 (K): H 8.684 8.684 8.639 0.045 RESID 51 (N): N 114.771 114.771 116.323 -1.552 RESID 51 (N): HA 4.287 4.287 4.412 -0.125 RESID 51 (N): C 177.928 177.928 177.204 0.724 RESID 51 (N): CA 56.083 56.083 56.400 -0.317 RESID 51 (N): CB 37.575 37.575 38.016 -0.441 RESID 51 (N): H 8.042 8.042 7.912 0.130 RESID 52 (E): N 121.020 121.020 122.266 -1.246 RESID 52 (E): HA 4.006 4.006 3.999 0.007 RESID 52 (E): C 177.581 177.581 178.701 -1.120 RESID 52 (E): CA 58.916 58.916 59.383 -0.466 RESID 52 (E): CB 28.434 28.434 29.740 -1.306 RESID 52 (E): H 7.609 7.609 7.924 -0.315 RESID 53 (V): N 119.048 119.048 118.849 0.199 RESID 53 (V): HA 3.328 3.328 3.661 -0.333 RESID 53 (V): C 176.860 176.860 178.248 -1.388 RESID 53 (V): CA 66.555 66.555 66.594 -0.039 RESID 53 (V): CB 30.760 30.760 30.980 -0.220 RESID 53 (V): H 7.679 7.679 7.998 -0.319 RESID 54 (D): N 118.766 118.766 118.513 0.253 RESID 54 (D): HA 4.250 4.250 4.358 -0.108 RESID 54 (D): C 178.969 178.969 178.076 0.893 RESID 54 (D): CA 57.245 57.245 57.144 0.101 RESID 54 (D): CB 39.258 39.258 40.926 -1.668 RESID 54 (D): H 8.153 8.153 8.182 -0.029 RESID 55 (R): N 120.845 120.845 120.387 0.458 RESID 55 (R): HA 4.060 4.060 4.131 -0.071 RESID 55 (R): C 179.263 179.263 178.579 0.684 RESID 55 (R): CA 59.357 59.357 58.325 1.032 RESID 55 (R): CB 29.778 29.778 29.482 0.296 RESID 55 (R): H 7.675 7.675 7.650 0.025 RESID 56 (I): N 121.195 121.195 120.124 1.071 RESID 56 (I): HA 3.621 3.621 3.690 -0.069 RESID 56 (I): C 177.794 177.794 177.842 -0.048 RESID 56 (I): CA 64.787 64.787 65.198 -0.411 RESID 56 (I): CB 37.398 37.398 37.870 -0.471 RESID 56 (I): H 8.302 8.302 7.587 0.715 RESID 57 (L): N 119.554 119.554 119.593 -0.039 RESID 57 (L): HA 3.823 3.823 3.874 -0.051 RESID 57 (L): C 178.969 178.969 179.054 -0.085 RESID 57 (L): CA 58.403 58.403 57.932 0.471 RESID 57 (L): CB 41.141 41.141 41.550 -0.409 RESID 57 (L): H 8.555 8.555 7.904 0.651 RESID 58 (E): N 117.828 117.828 118.090 -0.262 RESID 58 (E): HA 4.035 4.035 3.972 0.063 RESID 58 (E): C 178.515 178.515 178.875 -0.360 RESID 58 (E): CA 59.113 59.113 58.999 0.114 RESID 58 (E): CB 28.489 28.489 29.066 -0.577 RESID 58 (E): H 7.693 7.693 8.237 -0.544 RESID 59 (E): N 119.258 119.258 120.439 -1.181 RESID 59 (E): HA 4.038 4.038 4.018 0.020 RESID 59 (E): C 179.076 179.076 178.944 0.132 RESID 59 (E): CA 58.896 58.896 58.824 0.072 RESID 59 (E): CB 28.622 28.622 29.286 -0.664 RESID 59 (E): H 7.818 7.818 7.824 -0.006 RESID 60 (V): N 119.251 119.251 119.057 0.194 RESID 60 (V): HA 3.454 3.454 3.668 -0.214 RESID 60 (V): C 177.153 177.153 177.180 -0.027 RESID 60 (V): CA 66.286 66.286 66.078 0.208 RESID 60 (V): CB 31.310 31.310 31.973 -0.663 RESID 60 (V): H 8.648 8.648 7.919 0.729 RESID 61 (R): N 117.466 117.466 118.635 -1.169 RESID 61 (R): HA 4.043 4.043 4.392 -0.349 RESID 61 (R): C 177.821 177.821 177.990 -0.169 RESID 61 (R): CA 58.917 58.917 58.079 0.838 RESID 61 (R): CB 29.625 29.625 30.071 -0.446 RESID 61 (R): H 7.976 7.976 7.607 0.369 RESID 62 (R): N 115.261 115.261 118.614 -3.353 RESID 62 (R): HA 4.139 4.139 4.313 -0.174 RESID 62 (R): C 177.848 177.848 177.641 0.207 RESID 62 (R): CA 57.864 57.864 57.239 0.625 RESID 62 (R): CB 30.623 30.623 30.024 0.599 RESID 62 (R): H 7.551 7.551 7.750 -0.199 RESID 63 (K): N 116.374 116.374 118.509 -2.135 RESID 63 (K): HA 4.371 4.371 4.247 0.124 RESID 63 (K): C 176.860 176.860 176.240 0.620 RESID 63 (K): CA 56.561 56.561 57.918 -1.357 RESID 63 (K): CB 33.477 33.477 33.980 -0.503 RESID 63 (K): H 8.019 8.019 7.938 0.081 RESID 64 (V): N 118.101 118.101 118.838 -0.737 RESID 64 (V): HA 4.564 4.564 4.630 -0.066 RESID 64 (V): CA 60.821 60.821 58.989 1.832 RESID 64 (V): CB 31.433 31.433 34.623 -3.190 RESID 64 (V): H 8.476 8.476 7.992 0.484 RESID 65 (P): HA 4.462 4.462 4.553 -0.091 RESID 65 (P): C 177.554 177.554 176.534 1.020 RESID 65 (P): CA 64.415 64.415 64.024 0.391 RESID 65 (P): CB 31.967 31.967 31.666 0.301 RESID 66 (N): N 114.861 114.861 116.985 -2.124 RESID 66 (N): HA 4.763 4.763 4.850 -0.087 RESID 66 (N): C 175.525 175.525 174.358 1.167 RESID 66 (N): CA 53.153 53.153 52.588 0.565 RESID 66 (N): CB 38.075 38.075 38.705 -0.629 RESID 66 (N): H 8.587 8.587 8.249 0.338 RESID 67 (A): N 122.886 122.886 123.673 -0.787 RESID 67 (A): HA 4.388 4.388 4.900 -0.512 RESID 67 (A): C 177.340 177.340 176.995 0.345 RESID 67 (A): CA 52.729 52.729 51.250 1.479 RESID 67 (A): CB 18.573 18.573 19.746 -1.173 RESID 67 (A): H 7.888 7.888 7.312 0.576 RESID 68 (R): N 121.922 121.922 127.037 -5.115 RESID 68 (R): HA 4.633 4.633 4.333 0.300 RESID 68 (R): C 174.964 174.964 175.236 -0.272 RESID 68 (R): CA 55.338 55.338 55.250 0.088 RESID 68 (R): CB 30.958 30.958 29.661 1.297 RESID 68 (R): H 8.459 8.459 8.439 0.020 RESID 69 (V): N 123.012 123.012 126.546 -3.534 RESID 69 (V): HA 5.020 5.020 4.784 0.236 RESID 69 (V): C 175.498 175.498 176.001 -0.503 RESID 69 (V): CA 61.025 61.025 61.694 -0.669 RESID 69 (V): CB 34.327 34.327 33.294 1.034 RESID 69 (V): H 8.498 8.498 8.165 0.333 RESID 70 (R): N 125.842 125.842 128.633 -2.791 RESID 70 (R): HA 4.766 4.766 4.689 0.077 RESID 70 (R): C 174.724 174.724 174.507 0.217 RESID 70 (R): CA 55.000 55.000 54.417 0.583 RESID 70 (R): CB 32.900 32.900 32.648 0.252 RESID 70 (R): H 9.037 9.037 8.375 0.662 RESID 71 (E): N 126.956 126.956 129.029 -2.073 RESID 71 (E): HA 5.378 5.378 4.622 0.756 RESID 71 (E): C 175.098 175.098 175.796 -0.698 RESID 71 (E): CA 54.704 54.704 56.248 -1.544 RESID 71 (E): CB 30.803 30.803 29.753 1.050 RESID 71 (E): H 9.178 9.178 8.817 0.361 RESID 72 (T): N 117.998 117.998 124.462 -6.464 RESID 72 (T): HA 4.670 4.670 4.594 0.076 RESID 72 (T): C 172.561 172.561 173.686 -1.125 RESID 72 (T): CA 60.856 60.856 61.482 -0.626 RESID 72 (T): CB 71.578 71.578 69.772 1.806 RESID 72 (T): H 9.028 9.028 8.738 0.290 RESID 73 (E): N 123.883 123.883 127.334 -3.451 RESID 73 (E): HA 4.550 4.550 5.124 -0.574 RESID 73 (E): C 176.432 176.432 175.800 0.632 RESID 73 (E): CA 55.219 55.219 55.218 0.002 RESID 73 (E): CB 30.529 30.529 31.980 -1.451 RESID 73 (E): H 8.549 8.549 8.696 -0.147 RESID 74 (T): N 117.513 117.513 117.204 0.309 RESID 74 (T): HA 4.309 4.309 4.500 -0.191 RESID 74 (T): C 174.911 174.911 173.253 1.658 RESID 74 (T): CA 61.789 61.789 60.703 1.086 RESID 74 (T): CB 69.590 69.590 69.920 -0.330 RESID 74 (T): H 8.427 8.427 8.009 0.418 RESID 75 (G): N 111.048 111.048 112.858 -1.810 RESID 75 (G): C 174.270 174.270 174.325 -0.055 RESID 75 (G): CA 45.142 45.142 44.995 0.147 RESID 75 (G): H 8.400 8.400 8.293 0.107 RESID 76 (S): N 115.611 115.611 115.283 0.328 RESID 76 (S): HA 4.369 4.369 4.226 0.143 RESID 76 (S): C 174.831 174.831 175.688 -0.857 RESID 76 (S): CA 58.402 58.402 59.123 -0.721 RESID 76 (S): CB 63.701 63.701 63.502 0.199 RESID 76 (S): H 8.249 8.249 8.014 0.235 RESID 77 (L): N 123.994 123.994 118.945 5.049 RESID 77 (L): HA 4.281 4.281 4.514 -0.233 RESID 77 (L): C 177.314 177.314 175.804 1.510 RESID 77 (L): CA 55.022 55.022 54.924 0.098 RESID 77 (L): CB 41.943 41.943 39.924 2.019 RESID 77 (L): H 8.310 8.310 8.030 0.280 RESID 78 (E): N 120.798 120.798 121.493 -0.695 RESID 78 (E): HA 4.150 4.150 4.463 -0.313 RESID 78 (E): C 176.192 176.192 175.494 0.698 RESID 78 (E): CA 56.511 56.511 54.986 1.525 RESID 78 (E): CB 29.801 29.801 32.727 -2.926 RESID 78 (E): H 8.202 8.202 8.003 0.199 RESID 79 (H): N 118.993 118.993 120.906 -1.913 RESID 79 (H): HA 4.650 4.650 4.604 0.046 RESID 79 (H): C 174.163 174.163 176.016 -1.853 RESID 79 (H): CA 55.352 55.352 57.592 -2.240 RESID 79 (H): CB 28.694 28.694 29.377 -0.683 RESID 79 (H): H 8.492 8.492 8.677 -0.185 RESID 80 (H): N 119.027 119.027 125.188 -6.161 RESID 80 (H): HA 4.652 4.652 4.413 0.239 RESID 80 (H): C 174.136 174.136 177.225 -3.089 RESID 80 (H): CA 55.057 55.057 58.515 -3.458 RESID 80 (H): CB 28.548 28.548 30.566 -2.018 RESID 80 (H): H 8.545 8.545 9.016 -0.471 RESID 81 (H): N 119.621 119.621 114.693 4.928 RESID 81 (H): HA 4.671 4.671 4.313 0.358 RESID 81 (H): C 174.163 174.163 174.168 -0.005 RESID 81 (H): CA 55.163 55.163 57.037 -1.874 RESID 81 (H): CB 28.669 28.669 28.610 0.059 RESID 81 (H): H 8.665 8.665 8.820 -0.155 RESID 82 (H): N 120.375 120.375 121.179 -0.804 RESID 82 (H): HA 4.687 4.687 4.504 0.183 RESID 82 (H): C 173.896 173.896 174.761 -0.865 RESID 82 (H): CA 55.182 55.182 56.749 -1.567 RESID 82 (H): CB 28.792 28.792 29.306 -0.514 RESID 82 (H): H 8.703 8.703 8.042 0.661 RESID 83 (H): N 120.673 120.673 125.785 -5.112 RESID 83 (H): HA 4.680 4.680 4.761 -0.081 RESID 83 (H): C 173.442 173.442 174.304 -0.862 RESID 83 (H): CA 55.314 55.314 55.306 0.008 RESID 83 (H): CB 28.703 28.703 30.970 -2.267 RESID 83 (H): H 8.597 8.597 8.387 0.210 N HA C CA CB H RESID 3 (Q): -1.765 -0.040 -0.540 1.561 -0.667 0.042 RESID 4 (W): -1.689 -0.122 0.011 2.369 0.095 0.121 RESID 5 (Q): -3.540 0.295 0.582 -0.233 0.338 0.275 RESID 6 (I): -5.973 0.198 -1.256 -0.803 2.903 0.814 RESID 7 (K): -2.502 0.486 -0.802 -0.557 1.859 0.272 RESID 8 (I): -3.548 0.486 -0.652 -0.628 2.732 0.265 RESID 9 (Y): -3.450 0.525 0.477 -0.541 2.294 -0.128 RESID 10 (S): -1.096 -0.301 -1.065 2.548 0.208 0.410 RESID 11 (E): 0.482 0.214 -1.196 -0.331 -0.427 0.037 RESID 12 (N): -3.487 0.008 ----- 2.476 0.051 0.209 RESID 13 (E): ----- 0.326 ----- -0.980 -0.606 ----- RESID 14 (R): ----- -0.147 ----- 1.042 1.008 ----- RESID 15 (E): ----- -0.066 -0.175 0.395 -0.313 -0.200 RESID 16 (F): -1.343 0.072 -0.509 -0.685 -0.361 -0.028 RESID 17 (R): -0.409 -0.149 0.260 1.146 0.270 0.164 RESID 18 (E): -2.473 -0.254 -0.181 0.060 -0.656 0.215 RESID 19 (L): 0.382 -0.010 -0.986 0.157 0.585 0.308 RESID 20 (I): 0.698 0.050 -0.989 0.829 0.576 0.449 RESID 21 (E): -1.812 -0.002 -0.508 -0.306 -1.141 0.021 RESID 22 (R): -1.271 0.084 0.662 -0.132 -0.171 -0.307 RESID 23 (L): 1.151 0.031 1.026 -0.707 -0.293 0.258 RESID 24 (E): -0.217 0.127 -0.658 -1.068 -0.972 0.804 RESID 25 (E): -0.848 0.108 -1.521 -1.554 0.058 -0.180 RESID 26 (E): 0.815 -0.059 -1.059 -0.439 -1.435 -0.447 RESID 27 (R): 5.169 0.456 ----- -3.170 3.567 0.031 RESID 28 (P): ----- 0.275 -0.823 -1.621 2.026 ----- RESID 29 (S): 2.485 -0.247 0.969 2.843 -0.364 0.650 RESID 30 (V): -4.046 0.439 -1.039 -1.970 3.114 0.094 RESID 31 (Q): -4.071 0.228 -0.198 0.046 1.330 0.434 RESID 32 (Y): -2.620 0.289 -1.261 0.804 0.720 0.377 RESID 33 (T): -5.918 -0.020 0.136 -0.978 0.741 0.288 RESID 34 (E): -2.554 0.501 -1.021 -1.132 1.045 0.296 RESID 35 (T): -5.433 0.034 0.217 -0.503 -0.367 0.332 RESID 36 (T): -0.923 0.063 0.228 0.039 0.047 0.038 RESID 37 (R): -1.705 -0.080 0.568 1.112 0.279 -0.216 RESID 38 (N): 0.422 -0.002 0.044 0.664 -0.044 0.271 RESID 39 (G): 1.003 ----- 0.122 -0.005 ----- 0.069 RESID 40 (R): -0.031 0.043 -0.327 1.265 0.106 0.273 RESID 41 (R): -2.404 0.273 -0.366 0.815 1.980 -0.092 RESID 42 (Q): -0.432 0.137 -0.162 0.170 0.758 0.150 RESID 43 (L): 2.349 0.201 0.077 -0.784 0.567 0.652 RESID 44 (T): -5.124 0.733 -0.081 -1.231 1.718 0.114 RESID 45 (I): 0.202 -0.320 -1.179 -0.018 1.154 0.736 RESID 46 (R): 0.614 0.194 0.284 -0.637 -1.084 -0.182 RESID 47 (S): -3.636 -0.170 0.558 0.720 -2.429 -0.493 RESID 48 (N): 5.977 0.184 -0.402 -0.191 -2.595 0.094 RESID 49 (D): -0.008 0.262 -2.170 -0.476 0.067 0.674 RESID 50 (K): 3.361 -0.682 -0.603 -0.373 -0.059 0.045 RESID 51 (N): -1.552 -0.125 0.724 -0.317 -0.441 0.130 RESID 52 (E): -1.246 0.007 -1.120 -0.466 -1.306 -0.315 RESID 53 (V): 0.199 -0.333 -1.388 -0.039 -0.220 -0.319 RESID 54 (D): 0.253 -0.108 0.893 0.101 -1.668 -0.029 RESID 55 (R): 0.458 -0.071 0.684 1.032 0.296 0.025 RESID 56 (I): 1.071 -0.069 -0.048 -0.411 -0.471 0.715 RESID 57 (L): -0.039 -0.051 -0.085 0.471 -0.409 0.651 RESID 58 (E): -0.262 0.063 -0.360 0.114 -0.577 -0.544 RESID 59 (E): -1.181 0.020 0.132 0.072 -0.664 -0.006 RESID 60 (V): 0.194 -0.214 -0.027 0.208 -0.663 0.729 RESID 61 (R): -1.169 -0.349 -0.169 0.838 -0.446 0.369 RESID 62 (R): -3.353 -0.174 0.207 0.625 0.599 -0.199 RESID 63 (K): -2.135 0.124 0.620 -1.357 -0.503 0.081 RESID 64 (V): -0.737 -0.066 ----- 1.832 -3.190 0.484 RESID 65 (P): ----- -0.091 1.020 0.391 0.301 ----- RESID 66 (N): -2.124 -0.087 1.167 0.565 -0.629 0.338 RESID 67 (A): -0.787 -0.512 0.345 1.479 -1.173 0.576 RESID 68 (R): -5.115 0.300 -0.272 0.088 1.297 0.020 RESID 69 (V): -3.534 0.236 -0.503 -0.669 1.034 0.333 RESID 70 (R): -2.791 0.077 0.217 0.583 0.252 0.662 RESID 71 (E): -2.073 0.756 -0.698 -1.544 1.050 0.361 RESID 72 (T): -6.464 0.076 -1.125 -0.626 1.806 0.290 RESID 73 (E): -3.451 -0.574 0.632 0.002 -1.451 -0.147 RESID 74 (T): 0.309 -0.191 1.658 1.086 -0.330 0.418 RESID 75 (G): -1.810 ----- -0.055 0.147 ----- 0.107 RESID 76 (S): 0.328 0.143 -0.857 -0.721 0.199 0.235 RESID 77 (L): 5.049 -0.233 1.510 0.098 2.019 0.280 RESID 78 (E): -0.695 -0.313 0.698 1.525 -2.926 0.199 RESID 79 (H): -1.913 0.046 -1.853 -2.240 -0.683 -0.185 RESID 80 (H): -6.161 0.239 -3.089 -3.458 -2.018 -0.471 RESID 81 (H): 4.928 0.358 -0.005 -1.874 0.059 -0.155 RESID 82 (H): -0.804 0.183 -0.865 -1.567 -0.514 0.661 RESID 83 (H): -5.112 -0.081 -0.862 0.008 -2.267 0.210 DATA CS_STAT_INFO N RMS: 2.852 ppm Count: 76 Average Difference: 1.197 +/- 2.606 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 79 Average Difference: -0.046 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 77 Average Difference: 0.280 +/- 0.907 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 82 Average Difference: 0.083 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.320 ppm Count: 79 Average Difference: -0.058 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 77 Average Difference: -0.176 +/- 0.324 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): C 168.636 168.636 172.927 -4.291 RESID 2 (G): CA 42.933 42.933 44.213 -1.280 RESID 3 (Q): N 118.136 118.136 122.324 -4.188 RESID 3 (Q): HA 4.603 4.603 3.902 0.701 RESID 3 (Q): C 173.682 173.682 175.802 -2.120 RESID 3 (Q): CA 55.895 55.895 55.897 -0.002 RESID 3 (Q): CB 31.096 31.096 28.980 2.116 RESID 3 (Q): H 7.989 7.989 8.225 -0.236 RESID 4 (W): N 124.214 124.214 127.981 -3.767 RESID 4 (W): HA 5.145 5.145 4.714 0.431 RESID 4 (W): C 175.151 175.151 175.146 0.005 RESID 4 (W): CA 58.000 58.000 56.748 1.252 RESID 4 (W): CB 32.615 32.615 29.434 3.181 RESID 4 (W): H 8.964 8.964 8.933 0.031 RESID 5 (Q): N 120.419 120.419 124.476 -4.057 RESID 5 (Q): HA 5.576 5.576 5.597 -0.021 RESID 5 (Q): C 174.670 174.670 174.288 0.382 RESID 5 (Q): CA 53.964 53.964 54.094 -0.131 RESID 5 (Q): CB 32.615 32.615 32.458 0.157 RESID 5 (Q): H 9.100 9.100 8.335 0.765 RESID 6 (I): N 123.595 123.595 128.906 -5.311 RESID 6 (I): HA 4.873 4.873 4.311 0.562 RESID 6 (I): C 174.190 174.190 174.874 -0.684 RESID 6 (I): CA 59.648 59.648 60.986 -1.337 RESID 6 (I): CB 41.291 41.291 38.688 2.603 RESID 6 (I): H 9.324 9.324 8.944 0.380 RESID 7 (K): N 126.672 126.672 128.898 -2.226 RESID 7 (K): HA 5.344 5.344 4.943 0.401 RESID 7 (K): C 175.017 175.017 175.678 -0.661 RESID 7 (K): CA 54.964 54.964 55.122 -0.158 RESID 7 (K): CB 35.036 35.036 33.376 1.660 RESID 7 (K): H 8.856 8.856 8.493 0.363 RESID 8 (I): N 122.466 122.466 124.779 -2.313 RESID 8 (I): HA 4.910 4.910 4.516 0.394 RESID 8 (I): C 174.430 174.430 174.941 -0.511 RESID 8 (I): CA 59.979 59.979 60.509 -0.530 RESID 8 (I): CB 41.386 41.386 39.835 1.551 RESID 8 (I): H 8.934 8.934 8.018 0.916 RESID 9 (Y): N 125.263 125.263 126.562 -1.299 RESID 9 (Y): HA 5.275 5.275 4.936 0.339 RESID 9 (Y): C 175.390 175.390 174.449 0.941 RESID 9 (Y): CA 56.600 56.600 56.865 -0.265 RESID 9 (Y): CB 40.120 40.120 40.073 0.047 RESID 9 (Y): H 9.000 9.000 8.701 0.299 RESID 10 (S): N 115.822 115.822 117.597 -1.775 RESID 10 (S): HA 4.636 4.636 4.898 -0.262 RESID 10 (S): C 174.083 174.083 174.808 -0.725 RESID 10 (S): CA 57.986 57.986 55.786 2.200 RESID 10 (S): CB 64.962 64.962 65.184 -0.222 RESID 10 (S): H 8.206 8.206 8.494 -0.288 RESID 11 (E): N 123.684 123.684 121.486 2.198 RESID 11 (E): HA 4.461 4.461 4.287 0.174 RESID 11 (E): C 175.284 175.284 176.557 -1.273 RESID 11 (E): CA 56.717 56.717 56.963 -0.246 RESID 11 (E): CB 29.811 29.811 30.177 -0.366 RESID 11 (E): H 8.812 8.812 8.798 0.014 RESID 12 (N): N 115.576 115.576 120.040 -4.464 RESID 12 (N): HA 4.791 4.791 4.735 0.056 RESID 12 (N): CA 55.000 55.000 52.783 2.217 RESID 12 (N): CB 39.441 39.441 39.338 0.103 RESID 12 (N): H 8.075 8.075 7.731 0.344 RESID 13 (E): HA 4.253 4.253 4.025 0.228 RESID 13 (E): CA 59.000 59.000 59.479 -0.479 RESID 13 (E): CB 29.000 29.000 29.968 -0.969 RESID 14 (R): HA 4.028 4.028 3.995 0.033 RESID 14 (R): CA 59.237 59.237 59.046 0.191 RESID 14 (R): CB 31.000 31.000 29.721 1.280 RESID 15 (E): HA 4.048 4.048 4.177 -0.129 RESID 15 (E): C 178.355 178.355 178.768 -0.413 RESID 15 (E): CA 59.348 59.348 59.231 0.117 RESID 15 (E): CB 29.169 29.169 29.377 -0.208 RESID 15 (E): H 7.705 7.705 8.101 -0.396 RESID 16 (F): N 119.437 119.437 119.907 -0.470 RESID 16 (F): HA 4.254 4.254 4.147 0.107 RESID 16 (F): C 176.726 176.726 177.815 -1.089 RESID 16 (F): CA 60.663 60.663 61.604 -0.941 RESID 16 (F): CB 38.889 38.889 39.134 -0.245 RESID 16 (F): H 8.053 8.053 7.735 0.318 RESID 17 (R): N 117.585 117.585 118.321 -0.736 RESID 17 (R): HA 3.853 3.853 3.922 -0.069 RESID 17 (R): C 179.156 179.156 178.636 0.520 RESID 17 (R): CA 59.149 59.149 59.873 -0.724 RESID 17 (R): CB 29.334 29.334 29.956 -0.622 RESID 17 (R): H 8.247 8.247 8.399 -0.152 RESID 18 (E): N 118.621 118.621 120.588 -1.967 RESID 18 (E): HA 4.018 4.018 3.966 0.052 RESID 18 (E): C 178.809 178.809 179.017 -0.208 RESID 18 (E): CA 59.149 59.149 59.314 -0.165 RESID 18 (E): CB 28.737 28.737 29.424 -0.687 RESID 18 (E): H 8.031 8.031 7.699 0.332 RESID 19 (L): N 121.020 121.020 119.944 1.076 RESID 19 (L): HA 3.883 3.883 3.901 -0.018 RESID 19 (L): C 177.874 177.874 179.052 -1.178 RESID 19 (L): CA 57.939 57.939 57.844 0.095 RESID 19 (L): CB 41.139 41.139 40.828 0.311 RESID 19 (L): H 7.986 7.986 7.825 0.161 RESID 20 (I): N 118.908 118.908 118.401 0.507 RESID 20 (I): HA 3.083 3.083 3.060 0.023 RESID 20 (I): C 177.447 177.447 178.134 -0.687 RESID 20 (I): CA 64.891 64.891 65.118 -0.227 RESID 20 (I): CB 36.866 36.866 37.383 -0.517 RESID 20 (I): H 8.007 8.007 7.453 0.554 RESID 21 (E): N 117.787 117.787 117.999 -0.212 RESID 21 (E): HA 3.933 3.933 4.003 -0.070 RESID 21 (E): C 178.969 178.969 179.106 -0.137 RESID 21 (E): CA 59.098 59.098 58.705 0.393 RESID 21 (E): CB 28.250 28.250 29.357 -1.107 RESID 21 (E): H 7.747 7.747 7.741 0.006 RESID 22 (R): N 117.258 117.258 118.800 -1.542 RESID 22 (R): HA 4.125 4.125 4.114 0.011 RESID 22 (R): C 179.556 179.556 178.605 0.951 RESID 22 (R): CA 57.709 57.709 57.023 0.686 RESID 22 (R): CB 29.283 29.283 29.485 -0.202 RESID 22 (R): H 7.579 7.579 7.842 -0.263 RESID 23 (L): N 120.111 120.111 119.790 0.321 RESID 23 (L): HA 3.917 3.917 4.020 -0.103 RESID 23 (L): C 180.090 180.090 178.872 1.218 RESID 23 (L): CA 57.477 57.477 57.639 -0.162 RESID 23 (L): CB 40.795 40.795 41.217 -0.422 RESID 23 (L): H 8.403 8.403 7.620 0.783 RESID 24 (E): N 117.996 117.996 115.635 2.361 RESID 24 (E): HA 4.165 4.165 4.177 -0.012 RESID 24 (E): C 177.874 177.874 177.842 0.032 RESID 24 (E): CA 58.389 58.389 58.275 0.114 RESID 24 (E): CB 28.608 28.608 29.115 -0.507 RESID 24 (E): H 8.400 8.400 7.823 0.577 RESID 25 (E): N 115.852 115.852 116.986 -1.134 RESID 25 (E): HA 4.301 4.301 4.289 0.012 RESID 25 (E): C 176.930 176.930 177.481 -0.551 RESID 25 (E): CA 56.288 56.288 56.846 -0.558 RESID 25 (E): CB 29.205 29.205 29.985 -0.780 RESID 25 (E): H 7.410 7.410 7.554 -0.144 RESID 26 (E): N 118.759 118.759 120.557 -1.798 RESID 26 (E): HA 4.235 4.235 4.371 -0.136 RESID 26 (E): C 175.792 175.792 175.774 0.018 RESID 26 (E): CA 56.381 56.381 55.207 1.174 RESID 26 (E): CB 29.025 29.025 28.694 0.331 RESID 26 (E): H 7.356 7.356 7.507 -0.151 RESID 27 (R): N 121.906 121.906 126.297 -4.391 RESID 27 (R): HA 4.525 4.525 4.389 0.136 RESID 27 (R): CA 53.261 53.261 55.027 -1.766 RESID 27 (R): CB 31.488 31.488 29.760 1.728 RESID 27 (R): H 8.009 8.009 7.976 0.033 RESID 28 (P): HA 4.688 4.688 4.405 0.283 RESID 28 (P): C 176.219 176.219 175.966 0.253 RESID 28 (P): CA 62.818 62.818 64.361 -1.543 RESID 28 (P): CB 34.074 34.074 31.981 2.093 RESID 29 (S): N 117.944 117.944 111.969 5.975 RESID 29 (S): HA 4.339 4.339 4.500 -0.161 RESID 29 (S): C 174.530 174.530 172.926 1.604 RESID 29 (S): CA 60.322 60.322 57.500 2.822 RESID 29 (S): CB 63.372 63.372 64.409 -1.037 RESID 29 (S): H 8.640 8.640 7.609 1.031 RESID 30 (V): N 121.195 121.195 123.676 -2.481 RESID 30 (V): HA 4.444 4.444 4.211 0.233 RESID 30 (V): C 174.884 174.884 175.526 -0.642 RESID 30 (V): CA 60.616 60.616 61.846 -1.230 RESID 30 (V): CB 33.629 33.629 32.699 0.930 RESID 30 (V): H 8.336 8.336 8.821 -0.485 RESID 31 (Q): N 124.366 124.366 128.557 -4.191 RESID 31 (Q): HA 4.550 4.550 4.316 0.234 RESID 31 (Q): C 174.483 174.483 174.716 -0.233 RESID 31 (Q): CA 55.362 55.362 55.324 0.038 RESID 31 (Q): CB 29.747 29.747 28.372 1.375 RESID 31 (Q): H 8.661 8.661 8.355 0.306 RESID 32 (Y): N 119.240 119.240 121.591 -2.351 RESID 32 (Y): HA 5.773 5.773 5.945 -0.172 RESID 32 (Y): C 173.869 173.869 175.502 -1.633 RESID 32 (Y): CA 55.533 55.533 54.439 1.094 RESID 32 (Y): CB 42.044 42.044 41.616 0.428 RESID 32 (Y): H 8.098 8.098 7.544 0.554 RESID 33 (T): N 113.095 113.095 118.126 -5.031 RESID 33 (T): HA 4.556 4.556 4.596 -0.040 RESID 33 (T): C 173.095 173.095 173.235 -0.140 RESID 33 (T): CA 60.711 60.711 61.915 -1.204 RESID 33 (T): CB 71.828 71.828 71.306 0.522 RESID 33 (T): H 8.741 8.741 8.690 0.051 RESID 34 (E): N 126.281 126.281 128.521 -2.240 RESID 34 (E): HA 5.520 5.520 5.001 0.519 RESID 34 (E): C 175.017 175.017 176.156 -1.139 RESID 34 (E): CA 54.673 54.673 55.280 -0.607 RESID 34 (E): CB 31.618 31.618 30.720 0.898 RESID 34 (E): H 9.205 9.205 8.807 0.398 RESID 35 (T): N 117.827 117.827 124.179 -6.352 RESID 35 (T): HA 4.713 4.713 4.702 0.011 RESID 35 (T): C 172.908 172.908 173.591 -0.683 RESID 35 (T): CA 60.514 60.514 61.365 -0.852 RESID 35 (T): CB 71.081 71.081 70.774 0.307 RESID 35 (T): H 8.866 8.866 8.865 0.001 RESID 36 (T): N 117.798 117.798 124.310 -6.512 RESID 36 (T): HA 4.980 4.980 4.836 0.144 RESID 36 (T): C 173.869 173.869 174.055 -0.186 RESID 36 (T): CA 61.482 61.482 62.663 -1.181 RESID 36 (T): CB 69.884 69.884 69.311 0.573 RESID 36 (T): H 8.454 8.454 8.717 -0.263 RESID 37 (R): N 125.152 125.152 127.702 -2.550 RESID 37 (R): HA 4.529 4.529 4.594 -0.065 RESID 37 (R): C 176.085 176.085 175.507 0.578 RESID 37 (R): CA 55.281 55.281 54.471 0.810 RESID 37 (R): CB 31.988 31.988 32.059 -0.070 RESID 37 (R): H 8.450 8.450 8.829 -0.379 RESID 38 (N): N 124.576 124.576 123.334 1.242 RESID 38 (N): HA 4.408 4.408 4.422 -0.014 RESID 38 (N): C 175.017 175.017 175.171 -0.154 RESID 38 (N): CA 54.156 54.156 53.964 0.192 RESID 38 (N): CB 37.252 37.252 38.013 -0.761 RESID 38 (N): H 9.581 9.581 9.232 0.349 RESID 39 (G): N 103.892 103.892 104.259 -0.367 RESID 39 (G): C 173.522 173.522 174.080 -0.558 RESID 39 (G): CA 45.159 45.159 44.840 0.319 RESID 39 (G): H 8.607 8.607 8.177 0.430 RESID 40 (R): N 120.550 120.550 124.505 -3.955 RESID 40 (R): HA 4.625 4.625 4.266 0.359 RESID 40 (R): C 175.071 175.071 175.407 -0.336 RESID 40 (R): CA 55.235 55.235 55.740 -0.505 RESID 40 (R): CB 31.466 31.466 30.725 0.741 RESID 40 (R): H 7.794 7.794 7.718 0.076 RESID 41 (R): N 124.986 124.986 125.124 -0.138 RESID 41 (R): HA 4.650 4.650 4.563 0.087 RESID 41 (R): C 175.071 175.071 175.001 0.070 RESID 41 (R): CA 55.761 55.761 55.691 0.070 RESID 41 (R): CB 30.487 30.487 30.250 0.237 RESID 41 (R): H 8.670 8.670 8.686 -0.016 RESID 42 (Q): N 121.577 121.577 121.742 -0.165 RESID 42 (Q): HA 5.292 5.292 5.290 0.002 RESID 42 (Q): C 174.163 174.163 174.320 -0.157 RESID 42 (Q): CA 53.814 53.814 53.593 0.221 RESID 42 (Q): CB 32.463 32.463 32.168 0.295 RESID 42 (Q): H 8.798 8.798 8.386 0.412 RESID 43 (L): N 125.904 125.904 126.342 -0.438 RESID 43 (L): HA 5.338 5.338 4.731 0.607 RESID 43 (L): C 175.525 175.525 175.451 0.074 RESID 43 (L): CA 53.275 53.275 53.741 -0.466 RESID 43 (L): CB 46.125 46.125 44.354 1.771 RESID 43 (L): H 9.067 9.067 8.404 0.663 RESID 44 (T): N 119.669 119.669 125.342 -5.673 RESID 44 (T): HA 5.247 5.247 4.703 0.544 RESID 44 (T): C 173.843 173.843 173.613 0.230 RESID 44 (T): CA 61.850 61.850 62.686 -0.836 RESID 44 (T): CB 69.934 69.934 68.359 1.575 RESID 44 (T): H 8.863 8.863 8.553 0.310 RESID 45 (I): N 128.542 128.542 128.728 -0.186 RESID 45 (I): HA 4.773 4.773 4.613 0.160 RESID 45 (I): C 174.323 174.323 174.611 -0.288 RESID 45 (I): CA 60.209 60.209 60.490 -0.281 RESID 45 (I): CB 41.435 41.435 39.945 1.490 RESID 45 (I): H 9.473 9.473 8.822 0.651 RESID 46 (R): N 125.510 125.510 127.180 -1.670 RESID 46 (R): HA 5.504 5.504 5.688 -0.184 RESID 46 (R): C 175.231 175.231 174.861 0.370 RESID 46 (R): CA 54.470 54.470 54.398 0.072 RESID 46 (R): CB 33.049 33.049 33.537 -0.488 RESID 46 (R): H 8.834 8.834 9.049 -0.215 RESID 47 (S): N 113.644 113.644 116.904 -3.260 RESID 47 (S): HA 4.785 4.785 4.965 -0.180 RESID 47 (S): C 173.442 173.442 173.307 0.135 RESID 47 (S): CA 57.876 57.876 55.852 2.024 RESID 47 (S): CB 65.013 65.013 65.117 -0.104 RESID 47 (S): H 8.538 8.538 8.078 0.460 RESID 48 (N): N 124.083 124.083 120.410 3.673 RESID 48 (N): HA 5.499 5.499 4.725 0.774 RESID 48 (N): C 174.430 174.430 175.251 -0.821 RESID 48 (N): CA 53.083 53.083 54.120 -1.037 RESID 48 (N): CB 39.001 39.001 38.723 0.278 RESID 48 (N): H 8.956 8.956 8.745 0.211 RESID 49 (D): N 121.236 121.236 121.610 -0.374 RESID 49 (D): HA 4.960 4.960 4.468 0.492 RESID 49 (D): C 174.777 174.777 176.748 -1.971 RESID 49 (D): CA 52.535 52.535 53.550 -1.015 RESID 49 (D): CB 42.745 42.745 42.313 0.432 RESID 49 (D): H 8.547 8.547 8.186 0.361 RESID 50 (K): N 128.272 128.272 125.617 2.655 RESID 50 (K): HA 2.878 2.878 3.460 -0.582 RESID 50 (K): C 177.047 177.047 177.517 -0.470 RESID 50 (K): CA 58.544 58.544 59.131 -0.587 RESID 50 (K): CB 31.967 31.967 32.263 -0.296 RESID 50 (K): H 8.684 8.684 8.461 0.223 RESID 51 (N): N 114.771 114.771 117.711 -2.940 RESID 51 (N): HA 4.287 4.287 4.456 -0.169 RESID 51 (N): C 177.928 177.928 177.497 0.431 RESID 51 (N): CA 56.083 56.083 55.805 0.278 RESID 51 (N): CB 37.575 37.575 37.962 -0.387 RESID 51 (N): H 8.042 8.042 7.868 0.174 RESID 52 (E): N 121.020 121.020 120.556 0.464 RESID 52 (E): HA 4.006 4.006 4.126 -0.120 RESID 52 (E): C 177.581 177.581 178.266 -0.685 RESID 52 (E): CA 58.916 58.916 58.594 0.321 RESID 52 (E): CB 28.434 28.434 28.997 -0.563 RESID 52 (E): H 7.609 7.609 7.494 0.115 RESID 53 (V): N 119.048 119.048 119.641 -0.593 RESID 53 (V): HA 3.328 3.328 3.632 -0.304 RESID 53 (V): C 176.860 176.860 177.740 -0.880 RESID 53 (V): CA 66.555 66.555 66.771 -0.216 RESID 53 (V): CB 30.760 30.760 31.014 -0.254 RESID 53 (V): H 7.679 7.679 7.936 -0.257 RESID 54 (D): N 118.766 118.766 118.834 -0.068 RESID 54 (D): HA 4.250 4.250 4.321 -0.071 RESID 54 (D): C 178.969 178.969 178.380 0.589 RESID 54 (D): CA 57.245 57.245 57.308 -0.063 RESID 54 (D): CB 39.258 39.258 40.941 -1.683 RESID 54 (D): H 8.153 8.153 8.235 -0.082 RESID 55 (R): N 120.845 120.845 119.323 1.522 RESID 55 (R): HA 4.060 4.060 4.128 -0.068 RESID 55 (R): C 179.263 179.263 178.850 0.413 RESID 55 (R): CA 59.357 59.357 58.240 1.117 RESID 55 (R): CB 29.778 29.778 29.819 -0.041 RESID 55 (R): H 7.675 7.675 7.598 0.077 RESID 56 (I): N 121.195 121.195 120.200 0.995 RESID 56 (I): HA 3.621 3.621 3.741 -0.120 RESID 56 (I): C 177.794 177.794 177.614 0.180 RESID 56 (I): CA 64.787 64.787 64.932 -0.145 RESID 56 (I): CB 37.398 37.398 37.945 -0.547 RESID 56 (I): H 8.302 8.302 7.772 0.530 RESID 57 (L): N 119.554 119.554 120.775 -1.221 RESID 57 (L): HA 3.823 3.823 3.895 -0.072 RESID 57 (L): C 178.969 178.969 178.557 0.412 RESID 57 (L): CA 58.403 58.403 58.297 0.106 RESID 57 (L): CB 41.141 41.141 42.053 -0.912 RESID 57 (L): H 8.555 8.555 8.095 0.460 RESID 58 (E): N 117.828 117.828 116.866 0.962 RESID 58 (E): HA 4.035 4.035 4.034 0.001 RESID 58 (E): C 178.515 178.515 178.558 -0.043 RESID 58 (E): CA 59.113 59.113 58.828 0.285 RESID 58 (E): CB 28.489 28.489 29.178 -0.689 RESID 58 (E): H 7.693 7.693 8.241 -0.548 RESID 59 (E): N 119.258 119.258 121.214 -1.956 RESID 59 (E): HA 4.038 4.038 4.020 0.018 RESID 59 (E): C 179.076 179.076 178.680 0.396 RESID 59 (E): CA 58.896 58.896 59.028 -0.132 RESID 59 (E): CB 28.622 28.622 29.269 -0.647 RESID 59 (E): H 7.818 7.818 7.848 -0.030 RESID 60 (V): N 119.251 119.251 118.790 0.461 RESID 60 (V): HA 3.454 3.454 3.680 -0.226 RESID 60 (V): C 177.153 177.153 177.641 -0.488 RESID 60 (V): CA 66.286 66.286 65.517 0.769 RESID 60 (V): CB 31.310 31.310 31.667 -0.357 RESID 60 (V): H 8.648 8.648 7.777 0.871 RESID 61 (R): N 117.466 117.466 117.836 -0.370 RESID 61 (R): HA 4.043 4.043 4.263 -0.220 RESID 61 (R): C 177.821 177.821 177.898 -0.077 RESID 61 (R): CA 58.917 58.917 57.914 1.003 RESID 61 (R): CB 29.625 29.625 29.347 0.278 RESID 61 (R): H 7.976 7.976 7.539 0.437 RESID 62 (R): N 115.261 115.261 117.084 -1.823 RESID 62 (R): HA 4.139 4.139 4.228 -0.089 RESID 62 (R): C 177.848 177.848 178.069 -0.221 RESID 62 (R): CA 57.864 57.864 57.479 0.385 RESID 62 (R): CB 30.623 30.623 29.738 0.884 RESID 62 (R): H 7.551 7.551 7.786 -0.235 RESID 63 (K): N 116.374 116.374 117.123 -0.749 RESID 63 (K): HA 4.371 4.371 4.314 0.057 RESID 63 (K): C 176.860 176.860 176.652 0.208 RESID 63 (K): CA 56.561 56.561 57.094 -0.533 RESID 63 (K): CB 33.477 33.477 33.451 0.026 RESID 63 (K): H 8.019 8.019 7.589 0.430 RESID 64 (V): N 118.101 118.101 118.920 -0.819 RESID 64 (V): HA 4.564 4.564 4.612 -0.048 RESID 64 (V): CA 60.821 60.821 59.359 1.462 RESID 64 (V): CB 31.433 31.433 33.720 -2.287 RESID 64 (V): H 8.476 8.476 7.750 0.726 RESID 65 (P): HA 4.462 4.462 4.456 0.006 RESID 65 (P): C 177.554 177.554 177.202 0.352 RESID 65 (P): CA 64.415 64.415 64.902 -0.487 RESID 65 (P): CB 31.967 31.967 32.214 -0.247 RESID 66 (N): N 114.861 114.861 116.711 -1.850 RESID 66 (N): HA 4.763 4.763 4.663 0.100 RESID 66 (N): C 175.525 175.525 174.608 0.917 RESID 66 (N): CA 53.153 53.153 54.130 -0.977 RESID 66 (N): CB 38.075 38.075 38.180 -0.105 RESID 66 (N): H 8.587 8.587 8.326 0.261 RESID 67 (A): N 122.886 122.886 123.937 -1.051 RESID 67 (A): HA 4.388 4.388 4.502 -0.114 RESID 67 (A): C 177.340 177.340 176.980 0.360 RESID 67 (A): CA 52.729 52.729 52.183 0.546 RESID 67 (A): CB 18.573 18.573 19.038 -0.465 RESID 67 (A): H 7.888 7.888 7.231 0.657 RESID 68 (R): N 121.922 121.922 125.985 -4.063 RESID 68 (R): HA 4.633 4.633 4.263 0.370 RESID 68 (R): C 174.964 174.964 175.050 -0.086 RESID 68 (R): CA 55.338 55.338 55.274 0.064 RESID 68 (R): CB 30.958 30.958 30.055 0.903 RESID 68 (R): H 8.459 8.459 8.340 0.119 RESID 69 (V): N 123.012 123.012 124.866 -1.854 RESID 69 (V): HA 5.020 5.020 4.661 0.359 RESID 69 (V): C 175.498 175.498 175.645 -0.147 RESID 69 (V): CA 61.025 61.025 61.117 -0.092 RESID 69 (V): CB 34.327 34.327 34.042 0.285 RESID 69 (V): H 8.498 8.498 8.187 0.311 RESID 70 (R): N 125.842 125.842 129.649 -3.807 RESID 70 (R): HA 4.766 4.766 4.683 0.083 RESID 70 (R): C 174.724 174.724 174.736 -0.012 RESID 70 (R): CA 55.000 55.000 54.573 0.427 RESID 70 (R): CB 32.900 32.900 32.407 0.493 RESID 70 (R): H 9.037 9.037 8.653 0.384 RESID 71 (E): N 126.956 126.956 128.574 -1.618 RESID 71 (E): HA 5.378 5.378 4.620 0.758 RESID 71 (E): C 175.098 175.098 176.215 -1.117 RESID 71 (E): CA 54.704 54.704 56.447 -1.743 RESID 71 (E): CB 30.803 30.803 29.842 0.961 RESID 71 (E): H 9.178 9.178 8.794 0.384 RESID 72 (T): N 117.998 117.998 119.910 -1.912 RESID 72 (T): HA 4.670 4.670 4.587 0.083 RESID 72 (T): C 172.561 172.561 173.824 -1.263 RESID 72 (T): CA 60.856 60.856 61.100 -0.244 RESID 72 (T): CB 71.578 71.578 69.587 1.992 RESID 72 (T): H 9.028 9.028 8.661 0.367 RESID 73 (E): N 123.883 123.883 126.571 -2.688 RESID 73 (E): HA 4.550 4.550 4.564 -0.014 RESID 73 (E): C 176.432 176.432 176.715 -0.283 RESID 73 (E): CA 55.219 55.219 55.414 -0.195 RESID 73 (E): CB 30.529 30.529 30.643 -0.114 RESID 73 (E): H 8.549 8.549 8.774 -0.225 RESID 74 (T): N 117.513 117.513 120.742 -3.229 RESID 74 (T): HA 4.309 4.309 4.377 -0.068 RESID 74 (T): C 174.911 174.911 173.398 1.513 RESID 74 (T): CA 61.789 61.789 62.511 -0.722 RESID 74 (T): CB 69.590 69.590 68.691 0.899 RESID 74 (T): H 8.427 8.427 8.329 0.098 RESID 75 (G): N 111.048 111.048 108.734 2.314 RESID 75 (G): C 174.270 174.270 173.140 1.130 RESID 75 (G): CA 45.142 45.142 44.661 0.480 RESID 75 (G): H 8.400 8.400 7.683 0.717 RESID 76 (S): N 115.611 115.611 116.490 -0.879 RESID 76 (S): HA 4.369 4.369 4.531 -0.162 RESID 76 (S): C 174.831 174.831 174.829 0.002 RESID 76 (S): CA 58.402 58.402 58.277 0.125 RESID 76 (S): CB 63.701 63.701 64.096 -0.395 RESID 76 (S): H 8.249 8.249 8.387 -0.138 RESID 77 (L): N 123.994 123.994 122.993 1.001 RESID 77 (L): HA 4.281 4.281 4.483 -0.202 RESID 77 (L): C 177.314 177.314 177.044 0.270 RESID 77 (L): CA 55.022 55.022 54.905 0.117 RESID 77 (L): CB 41.943 41.943 41.854 0.089 RESID 77 (L): H 8.310 8.310 7.922 0.388 RESID 78 (E): N 120.798 120.798 119.699 1.099 RESID 78 (E): HA 4.150 4.150 4.302 -0.152 RESID 78 (E): C 176.192 176.192 176.090 0.102 RESID 78 (E): CA 56.511 56.511 56.989 -0.478 RESID 78 (E): CB 29.801 29.801 30.311 -0.510 RESID 78 (E): H 8.202 8.202 7.920 0.282 RESID 79 (H): N 118.993 118.993 117.306 1.687 RESID 79 (H): HA 4.650 4.650 4.827 -0.177 RESID 79 (H): C 174.163 174.163 175.047 -0.884 RESID 79 (H): CA 55.352 55.352 54.994 0.358 RESID 79 (H): CB 28.694 28.694 30.802 -2.108 RESID 79 (H): H 8.492 8.492 8.274 0.218 RESID 80 (H): N 119.027 119.027 120.246 -1.219 RESID 80 (H): HA 4.652 4.652 4.552 0.100 RESID 80 (H): C 174.136 174.136 174.271 -0.135 RESID 80 (H): CA 55.057 55.057 55.789 -0.732 RESID 80 (H): CB 28.548 28.548 30.919 -2.371 RESID 80 (H): H 8.545 8.545 8.559 -0.014 RESID 81 (H): N 119.621 119.621 118.265 1.356 RESID 81 (H): HA 4.671 4.671 4.671 -0.000 RESID 81 (H): C 174.163 174.163 174.532 -0.369 RESID 81 (H): CA 55.163 55.163 56.697 -1.534 RESID 81 (H): CB 28.669 28.669 31.042 -2.373 RESID 81 (H): H 8.665 8.665 8.563 0.102 RESID 82 (H): N 120.375 120.375 119.464 0.911 RESID 82 (H): HA 4.687 4.687 4.853 -0.166 RESID 82 (H): C 173.896 173.896 173.509 0.387 RESID 82 (H): CA 55.182 55.182 55.747 -0.565 RESID 82 (H): CB 28.792 28.792 30.556 -1.764 RESID 82 (H): H 8.703 8.703 8.187 0.516 RESID 83 (H): N 120.673 120.673 126.423 -5.750 RESID 83 (H): HA 4.680 4.680 4.468 0.212 RESID 83 (H): C 173.442 173.442 173.934 -0.492 RESID 83 (H): CA 55.314 55.314 55.355 -0.041 RESID 83 (H): CB 28.703 28.703 30.001 -1.298 RESID 83 (H): H 8.597 8.597 8.420 0.177 N HA C CA CB H RESID 3 (Q): -4.188 0.701 -2.120 -0.002 2.116 -0.236 RESID 4 (W): -3.767 0.431 0.005 1.252 3.181 0.031 RESID 5 (Q): -4.057 -0.021 0.382 -0.131 0.157 0.765 RESID 6 (I): -5.311 0.562 -0.684 -1.337 2.603 0.380 RESID 7 (K): -2.226 0.401 -0.661 -0.158 1.660 0.363 RESID 8 (I): -2.313 0.394 -0.511 -0.530 1.551 0.916 RESID 9 (Y): -1.299 0.339 0.941 -0.265 0.047 0.299 RESID 10 (S): -1.775 -0.262 -0.725 2.200 -0.222 -0.288 RESID 11 (E): 2.198 0.174 -1.273 -0.246 -0.366 0.014 RESID 12 (N): -4.464 0.056 ----- 2.217 0.103 0.344 RESID 13 (E): ----- 0.228 ----- -0.479 -0.969 ----- RESID 14 (R): ----- 0.033 ----- 0.191 1.280 ----- RESID 15 (E): ----- -0.129 -0.413 0.117 -0.208 -0.396 RESID 16 (F): -0.470 0.107 -1.089 -0.941 -0.245 0.318 RESID 17 (R): -0.736 -0.069 0.520 -0.724 -0.622 -0.152 RESID 18 (E): -1.967 0.052 -0.208 -0.165 -0.687 0.332 RESID 19 (L): 1.076 -0.018 -1.178 0.095 0.311 0.161 RESID 20 (I): 0.507 0.023 -0.687 -0.227 -0.517 0.554 RESID 21 (E): -0.212 -0.070 -0.137 0.393 -1.107 0.006 RESID 22 (R): -1.542 0.011 0.951 0.686 -0.202 -0.263 RESID 23 (L): 0.321 -0.103 1.218 -0.162 -0.422 0.783 RESID 24 (E): 2.361 -0.012 0.032 0.114 -0.507 0.577 RESID 25 (E): -1.134 0.012 -0.551 -0.558 -0.780 -0.144 RESID 26 (E): -1.798 -0.136 0.018 1.174 0.331 -0.151 RESID 27 (R): -4.391 0.136 ----- -1.766 1.728 0.033 RESID 28 (P): ----- 0.283 0.253 -1.543 2.093 ----- RESID 29 (S): 5.975 -0.161 1.604 2.822 -1.037 1.031 RESID 30 (V): -2.481 0.233 -0.642 -1.230 0.930 -0.485 RESID 31 (Q): -4.191 0.234 -0.233 0.038 1.375 0.306 RESID 32 (Y): -2.351 -0.172 -1.633 1.094 0.428 0.554 RESID 33 (T): -5.031 -0.040 -0.140 -1.204 0.522 0.051 RESID 34 (E): -2.240 0.519 -1.139 -0.607 0.898 0.398 RESID 35 (T): -6.352 0.011 -0.683 -0.852 0.307 0.001 RESID 36 (T): -6.512 0.144 -0.186 -1.181 0.573 -0.263 RESID 37 (R): -2.550 -0.065 0.578 0.810 -0.070 -0.379 RESID 38 (N): 1.242 -0.014 -0.154 0.192 -0.761 0.349 RESID 39 (G): -0.367 ----- -0.558 0.319 ----- 0.430 RESID 40 (R): -3.955 0.359 -0.336 -0.505 0.741 0.076 RESID 41 (R): -0.138 0.087 0.070 0.070 0.237 -0.016 RESID 42 (Q): -0.165 0.002 -0.157 0.221 0.295 0.412 RESID 43 (L): -0.438 0.607 0.074 -0.466 1.771 0.663 RESID 44 (T): -5.673 0.544 0.230 -0.836 1.575 0.310 RESID 45 (I): -0.186 0.160 -0.288 -0.281 1.490 0.651 RESID 46 (R): -1.670 -0.184 0.370 0.072 -0.488 -0.215 RESID 47 (S): -3.260 -0.180 0.135 2.024 -0.104 0.460 RESID 48 (N): 3.673 0.774 -0.821 -1.037 0.278 0.211 RESID 49 (D): -0.374 0.492 -1.971 -1.015 0.432 0.361 RESID 50 (K): 2.655 -0.582 -0.470 -0.587 -0.296 0.223 RESID 51 (N): -2.940 -0.169 0.431 0.278 -0.387 0.174 RESID 52 (E): 0.464 -0.120 -0.685 0.321 -0.563 0.115 RESID 53 (V): -0.593 -0.304 -0.880 -0.216 -0.254 -0.257 RESID 54 (D): -0.068 -0.071 0.589 -0.063 -1.683 -0.082 RESID 55 (R): 1.522 -0.068 0.413 1.117 -0.041 0.077 RESID 56 (I): 0.995 -0.120 0.180 -0.145 -0.547 0.530 RESID 57 (L): -1.221 -0.072 0.412 0.106 -0.912 0.460 RESID 58 (E): 0.962 0.001 -0.043 0.285 -0.689 -0.548 RESID 59 (E): -1.956 0.018 0.396 -0.132 -0.647 -0.030 RESID 60 (V): 0.461 -0.226 -0.488 0.769 -0.357 0.871 RESID 61 (R): -0.370 -0.220 -0.077 1.003 0.278 0.437 RESID 62 (R): -1.823 -0.089 -0.221 0.385 0.884 -0.235 RESID 63 (K): -0.749 0.057 0.208 -0.533 0.026 0.430 RESID 64 (V): -0.819 -0.048 ----- 1.462 -2.287 0.726 RESID 65 (P): ----- 0.006 0.352 -0.487 -0.247 ----- RESID 66 (N): -1.850 0.100 0.917 -0.977 -0.105 0.261 RESID 67 (A): -1.051 -0.114 0.360 0.546 -0.465 0.657 RESID 68 (R): -4.063 0.370 -0.086 0.064 0.903 0.119 RESID 69 (V): -1.854 0.359 -0.147 -0.092 0.285 0.311 RESID 70 (R): -3.807 0.083 -0.012 0.427 0.493 0.384 RESID 71 (E): -1.618 0.758 -1.117 -1.743 0.961 0.384 RESID 72 (T): -1.912 0.083 -1.263 -0.244 1.992 0.367 RESID 73 (E): -2.688 -0.014 -0.283 -0.195 -0.114 -0.225 RESID 74 (T): -3.229 -0.068 1.513 -0.722 0.899 0.098 RESID 75 (G): 2.314 ----- 1.130 0.480 ----- 0.717 RESID 76 (S): -0.879 -0.162 0.002 0.125 -0.395 -0.138 RESID 77 (L): 1.001 -0.202 0.270 0.117 0.089 0.388 RESID 78 (E): 1.099 -0.152 0.102 -0.478 -0.510 0.282 RESID 79 (H): 1.687 -0.177 -0.884 0.358 -2.108 0.218 RESID 80 (H): -1.219 0.100 -0.135 -0.732 -2.371 -0.014 RESID 81 (H): 1.356 -0.000 -0.369 -1.534 -2.373 0.102 RESID 82 (H): 0.911 -0.166 0.387 -0.565 -1.764 0.516 RESID 83 (H): -5.750 0.212 -0.492 -0.041 -1.298 0.177 DATA CS_STAT_INFO N RMS: 2.709 ppm Count: 76 Average Difference: 1.280 +/- 2.403 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 79 Average Difference: -0.069 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 77 Average Difference: 0.209 +/- 0.853 ppm DATA CS_STAT_INFO CA RMS: 0.877 ppm Count: 82 Average Difference: 0.064 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 79 Average Difference: -0.077 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 77 Average Difference: -0.216 +/- 0.346 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): C 168.636 168.636 171.738 -3.102 RESID 2 (G): CA 42.933 42.933 44.889 -1.956 RESID 3 (Q): N 118.136 118.136 121.299 -3.163 RESID 3 (Q): HA 4.603 4.603 4.151 0.452 RESID 3 (Q): C 173.682 173.682 175.207 -1.525 RESID 3 (Q): CA 55.895 55.895 55.114 0.781 RESID 3 (Q): CB 31.096 31.096 29.812 1.284 RESID 3 (Q): H 7.989 7.989 7.897 0.092 RESID 4 (W): N 124.214 124.214 127.940 -3.726 RESID 4 (W): HA 5.145 5.145 4.979 0.166 RESID 4 (W): C 175.151 175.151 175.430 -0.279 RESID 4 (W): CA 58.000 58.000 56.289 1.711 RESID 4 (W): CB 32.615 32.615 30.110 2.506 RESID 4 (W): H 8.964 8.964 8.306 0.658 RESID 5 (Q): N 120.419 120.419 124.386 -3.967 RESID 5 (Q): HA 5.576 5.576 5.618 -0.042 RESID 5 (Q): C 174.670 174.670 174.783 -0.113 RESID 5 (Q): CA 53.964 53.964 53.990 -0.026 RESID 5 (Q): CB 32.615 32.615 32.361 0.254 RESID 5 (Q): H 9.100 9.100 8.756 0.344 RESID 6 (I): N 123.595 123.595 128.665 -5.070 RESID 6 (I): HA 4.873 4.873 4.599 0.274 RESID 6 (I): C 174.190 174.190 175.015 -0.825 RESID 6 (I): CA 59.648 59.648 60.611 -0.963 RESID 6 (I): CB 41.291 41.291 39.887 1.404 RESID 6 (I): H 9.324 9.324 8.846 0.478 RESID 7 (K): N 126.672 126.672 127.024 -0.352 RESID 7 (K): HA 5.344 5.344 5.079 0.265 RESID 7 (K): C 175.017 175.017 175.577 -0.560 RESID 7 (K): CA 54.964 54.964 54.854 0.110 RESID 7 (K): CB 35.036 35.036 34.133 0.903 RESID 7 (K): H 8.856 8.856 8.409 0.447 RESID 8 (I): N 122.466 122.466 125.628 -3.162 RESID 8 (I): HA 4.910 4.910 4.398 0.512 RESID 8 (I): C 174.430 174.430 175.394 -0.964 RESID 8 (I): CA 59.979 59.979 60.793 -0.814 RESID 8 (I): CB 41.386 41.386 38.239 3.147 RESID 8 (I): H 8.934 8.934 8.188 0.746 RESID 9 (Y): N 125.263 125.263 130.604 -5.341 RESID 9 (Y): HA 5.275 5.275 5.693 -0.418 RESID 9 (Y): C 175.390 175.390 175.577 -0.187 RESID 9 (Y): CA 56.600 56.600 57.033 -0.433 RESID 9 (Y): CB 40.120 40.120 39.604 0.516 RESID 9 (Y): H 9.000 9.000 9.018 -0.018 RESID 10 (S): N 115.822 115.822 118.179 -2.357 RESID 10 (S): HA 4.636 4.636 4.890 -0.254 RESID 10 (S): C 174.083 174.083 174.321 -0.238 RESID 10 (S): CA 57.986 57.986 56.961 1.025 RESID 10 (S): CB 64.962 64.962 66.073 -1.111 RESID 10 (S): H 8.206 8.206 8.217 -0.011 RESID 11 (E): N 123.684 123.684 120.337 3.347 RESID 11 (E): HA 4.461 4.461 4.127 0.334 RESID 11 (E): C 175.284 175.284 176.937 -1.653 RESID 11 (E): CA 56.717 56.717 57.281 -0.564 RESID 11 (E): CB 29.811 29.811 30.062 -0.251 RESID 11 (E): H 8.812 8.812 8.609 0.203 RESID 12 (N): N 115.576 115.576 119.723 -4.147 RESID 12 (N): HA 4.791 4.791 4.704 0.087 RESID 12 (N): CA 55.000 55.000 52.762 2.238 RESID 12 (N): CB 39.441 39.441 38.921 0.520 RESID 12 (N): H 8.075 8.075 8.085 -0.010 RESID 13 (E): HA 4.253 4.253 3.893 0.360 RESID 13 (E): CA 59.000 59.000 59.759 -0.759 RESID 13 (E): CB 29.000 29.000 29.971 -0.971 RESID 14 (R): HA 4.028 4.028 4.017 0.011 RESID 14 (R): CA 59.237 59.237 59.365 -0.128 RESID 14 (R): CB 31.000 31.000 29.249 1.751 RESID 15 (E): HA 4.048 4.048 4.074 -0.026 RESID 15 (E): C 178.355 178.355 178.917 -0.562 RESID 15 (E): CA 59.348 59.348 59.850 -0.502 RESID 15 (E): CB 29.169 29.169 28.925 0.243 RESID 15 (E): H 7.705 7.705 8.573 -0.868 RESID 16 (F): N 119.437 119.437 119.695 -0.258 RESID 16 (F): HA 4.254 4.254 4.285 -0.031 RESID 16 (F): C 176.726 176.726 177.675 -0.949 RESID 16 (F): CA 60.663 60.663 60.969 -0.306 RESID 16 (F): CB 38.889 38.889 39.427 -0.538 RESID 16 (F): H 8.053 8.053 7.898 0.155 RESID 17 (R): N 117.585 117.585 117.789 -0.204 RESID 17 (R): HA 3.853 3.853 4.162 -0.309 RESID 17 (R): C 179.156 179.156 178.752 0.404 RESID 17 (R): CA 59.149 59.149 57.392 1.757 RESID 17 (R): CB 29.334 29.334 29.200 0.134 RESID 17 (R): H 8.247 8.247 8.370 -0.123 RESID 18 (E): N 118.621 118.621 120.314 -1.693 RESID 18 (E): HA 4.018 4.018 4.226 -0.208 RESID 18 (E): C 178.809 178.809 178.878 -0.069 RESID 18 (E): CA 59.149 59.149 59.087 0.062 RESID 18 (E): CB 28.737 28.737 28.925 -0.188 RESID 18 (E): H 8.031 8.031 7.956 0.075 RESID 19 (L): N 121.020 121.020 119.400 1.620 RESID 19 (L): HA 3.883 3.883 3.984 -0.101 RESID 19 (L): C 177.874 177.874 178.958 -1.084 RESID 19 (L): CA 57.939 57.939 56.989 0.950 RESID 19 (L): CB 41.139 41.139 40.713 0.426 RESID 19 (L): H 7.986 7.986 7.391 0.595 RESID 20 (I): N 118.908 118.908 118.473 0.435 RESID 20 (I): HA 3.083 3.083 3.030 0.053 RESID 20 (I): C 177.447 177.447 178.059 -0.612 RESID 20 (I): CA 64.891 64.891 65.143 -0.252 RESID 20 (I): CB 36.866 36.866 37.162 -0.296 RESID 20 (I): H 8.007 8.007 7.193 0.814 RESID 21 (E): N 117.787 117.787 118.928 -1.141 RESID 21 (E): HA 3.933 3.933 3.889 0.044 RESID 21 (E): C 178.969 178.969 179.142 -0.173 RESID 21 (E): CA 59.098 59.098 59.397 -0.298 RESID 21 (E): CB 28.250 28.250 29.375 -1.125 RESID 21 (E): H 7.747 7.747 7.841 -0.094 RESID 22 (R): N 117.258 117.258 118.505 -1.247 RESID 22 (R): HA 4.125 4.125 4.060 0.065 RESID 22 (R): C 179.556 179.556 178.755 0.801 RESID 22 (R): CA 57.709 57.709 57.441 0.269 RESID 22 (R): CB 29.283 29.283 29.462 -0.179 RESID 22 (R): H 7.579 7.579 7.563 0.016 RESID 23 (L): N 120.111 120.111 119.733 0.378 RESID 23 (L): HA 3.917 3.917 3.897 0.020 RESID 23 (L): C 180.090 180.090 178.623 1.467 RESID 23 (L): CA 57.477 57.477 58.152 -0.675 RESID 23 (L): CB 40.795 40.795 40.925 -0.130 RESID 23 (L): H 8.403 8.403 8.292 0.111 RESID 24 (E): N 117.996 117.996 115.841 2.155 RESID 24 (E): HA 4.165 4.165 4.075 0.090 RESID 24 (E): C 177.874 177.874 178.383 -0.509 RESID 24 (E): CA 58.389 58.389 59.018 -0.629 RESID 24 (E): CB 28.608 28.608 29.083 -0.475 RESID 24 (E): H 8.400 8.400 7.753 0.647 RESID 25 (E): N 115.852 115.852 116.564 -0.712 RESID 25 (E): HA 4.301 4.301 4.379 -0.078 RESID 25 (E): C 176.930 176.930 178.172 -1.242 RESID 25 (E): CA 56.288 56.288 56.860 -0.572 RESID 25 (E): CB 29.205 29.205 29.645 -0.440 RESID 25 (E): H 7.410 7.410 7.712 -0.302 RESID 26 (E): N 118.759 118.759 118.942 -0.183 RESID 26 (E): HA 4.235 4.235 4.159 0.076 RESID 26 (E): C 175.792 175.792 177.097 -1.305 RESID 26 (E): CA 56.381 56.381 57.077 -0.696 RESID 26 (E): CB 29.025 29.025 30.284 -1.259 RESID 26 (E): H 7.356 7.356 7.837 -0.481 RESID 27 (R): N 121.906 121.906 115.959 5.947 RESID 27 (R): HA 4.525 4.525 4.148 0.377 RESID 27 (R): CA 53.261 53.261 56.439 -3.178 RESID 27 (R): CB 31.488 31.488 27.708 3.780 RESID 27 (R): H 8.009 8.009 7.701 0.308 RESID 28 (P): HA 4.688 4.688 4.578 0.110 RESID 28 (P): C 176.219 176.219 176.695 -0.476 RESID 28 (P): CA 62.818 62.818 64.022 -1.204 RESID 28 (P): CB 34.074 34.074 32.298 1.776 RESID 29 (S): N 117.944 117.944 112.776 5.168 RESID 29 (S): HA 4.339 4.339 4.499 -0.160 RESID 29 (S): C 174.530 174.530 173.631 0.899 RESID 29 (S): CA 60.322 60.322 58.229 2.093 RESID 29 (S): CB 63.372 63.372 63.512 -0.140 RESID 29 (S): H 8.640 8.640 8.057 0.583 RESID 30 (V): N 121.195 121.195 124.067 -2.872 RESID 30 (V): HA 4.444 4.444 4.040 0.404 RESID 30 (V): C 174.884 174.884 175.249 -0.365 RESID 30 (V): CA 60.616 60.616 62.466 -1.850 RESID 30 (V): CB 33.629 33.629 31.465 2.164 RESID 30 (V): H 8.336 8.336 8.171 0.165 RESID 31 (Q): N 124.366 124.366 129.940 -5.574 RESID 31 (Q): HA 4.550 4.550 4.411 0.139 RESID 31 (Q): C 174.483 174.483 174.782 -0.299 RESID 31 (Q): CA 55.362 55.362 55.135 0.227 RESID 31 (Q): CB 29.747 29.747 29.448 0.299 RESID 31 (Q): H 8.661 8.661 8.061 0.600 RESID 32 (Y): N 119.240 119.240 119.848 -0.608 RESID 32 (Y): HA 5.773 5.773 5.945 -0.172 RESID 32 (Y): C 173.869 173.869 175.006 -1.137 RESID 32 (Y): CA 55.533 55.533 54.824 0.709 RESID 32 (Y): CB 42.044 42.044 41.883 0.161 RESID 32 (Y): H 8.098 8.098 8.024 0.074 RESID 33 (T): N 113.095 113.095 117.177 -4.082 RESID 33 (T): HA 4.556 4.556 4.604 -0.048 RESID 33 (T): C 173.095 173.095 173.039 0.056 RESID 33 (T): CA 60.711 60.711 62.029 -1.318 RESID 33 (T): CB 71.828 71.828 71.947 -0.119 RESID 33 (T): H 8.741 8.741 8.415 0.326 RESID 34 (E): N 126.281 126.281 128.638 -2.357 RESID 34 (E): HA 5.520 5.520 5.100 0.420 RESID 34 (E): C 175.017 175.017 176.286 -1.269 RESID 34 (E): CA 54.673 54.673 55.815 -1.142 RESID 34 (E): CB 31.618 31.618 30.100 1.518 RESID 34 (E): H 9.205 9.205 8.923 0.282 RESID 35 (T): N 117.827 117.827 125.929 -8.102 RESID 35 (T): HA 4.713 4.713 4.668 0.045 RESID 35 (T): C 172.908 172.908 173.786 -0.878 RESID 35 (T): CA 60.514 60.514 61.123 -0.609 RESID 35 (T): CB 71.081 71.081 69.989 1.092 RESID 35 (T): H 8.866 8.866 8.870 -0.004 RESID 36 (T): N 117.798 117.798 124.591 -6.793 RESID 36 (T): HA 4.980 4.980 4.332 0.648 RESID 36 (T): C 173.869 173.869 173.613 0.256 RESID 36 (T): CA 61.482 61.482 62.821 -1.339 RESID 36 (T): CB 69.884 69.884 68.635 1.249 RESID 36 (T): H 8.454 8.454 8.786 -0.332 RESID 37 (R): N 125.152 125.152 127.626 -2.474 RESID 37 (R): HA 4.529 4.529 4.491 0.038 RESID 37 (R): C 176.085 176.085 175.955 0.130 RESID 37 (R): CA 55.281 55.281 55.595 -0.314 RESID 37 (R): CB 31.988 31.988 30.961 1.027 RESID 37 (R): H 8.450 8.450 8.350 0.100 RESID 38 (N): N 124.576 124.576 125.078 -0.502 RESID 38 (N): HA 4.408 4.408 4.473 -0.065 RESID 38 (N): C 175.017 175.017 174.878 0.139 RESID 38 (N): CA 54.156 54.156 54.128 0.028 RESID 38 (N): CB 37.252 37.252 37.386 -0.134 RESID 38 (N): H 9.581 9.581 9.428 0.152 RESID 39 (G): N 103.892 103.892 102.890 1.002 RESID 39 (G): C 173.522 173.522 173.821 -0.299 RESID 39 (G): CA 45.159 45.159 44.911 0.248 RESID 39 (G): H 8.607 8.607 8.206 0.401 RESID 40 (R): N 120.550 120.550 122.503 -1.953 RESID 40 (R): HA 4.625 4.625 4.597 0.028 RESID 40 (R): C 175.071 175.071 175.561 -0.490 RESID 40 (R): CA 55.235 55.235 53.786 1.449 RESID 40 (R): CB 31.466 31.466 30.351 1.115 RESID 40 (R): H 7.794 7.794 7.872 -0.078 RESID 41 (R): N 124.986 124.986 126.186 -1.200 RESID 41 (R): HA 4.650 4.650 4.316 0.334 RESID 41 (R): C 175.071 175.071 175.758 -0.687 RESID 41 (R): CA 55.761 55.761 56.379 -0.618 RESID 41 (R): CB 30.487 30.487 29.115 1.372 RESID 41 (R): H 8.670 8.670 8.979 -0.309 RESID 42 (Q): N 121.577 121.577 123.106 -1.529 RESID 42 (Q): HA 5.292 5.292 4.594 0.698 RESID 42 (Q): C 174.163 174.163 174.268 -0.105 RESID 42 (Q): CA 53.814 53.814 53.519 0.295 RESID 42 (Q): CB 32.463 32.463 30.912 1.551 RESID 42 (Q): H 8.798 8.798 8.619 0.179 RESID 43 (L): N 125.904 125.904 128.012 -2.108 RESID 43 (L): HA 5.338 5.338 5.155 0.183 RESID 43 (L): C 175.525 175.525 176.199 -0.674 RESID 43 (L): CA 53.275 53.275 53.415 -0.140 RESID 43 (L): CB 46.125 46.125 43.169 2.956 RESID 43 (L): H 9.067 9.067 8.306 0.761 RESID 44 (T): N 119.669 119.669 125.669 -6.000 RESID 44 (T): HA 5.247 5.247 4.722 0.525 RESID 44 (T): C 173.843 173.843 173.925 -0.082 RESID 44 (T): CA 61.850 61.850 63.146 -1.296 RESID 44 (T): CB 69.934 69.934 68.808 1.127 RESID 44 (T): H 8.863 8.863 9.020 -0.157 RESID 45 (I): N 128.542 128.542 129.189 -0.647 RESID 45 (I): HA 4.773 4.773 4.889 -0.116 RESID 45 (I): C 174.323 174.323 175.043 -0.720 RESID 45 (I): CA 60.209 60.209 60.070 0.139 RESID 45 (I): CB 41.435 41.435 39.016 2.419 RESID 45 (I): H 9.473 9.473 9.215 0.258 RESID 46 (R): N 125.510 125.510 129.432 -3.922 RESID 46 (R): HA 5.504 5.504 4.960 0.544 RESID 46 (R): C 175.231 175.231 175.568 -0.337 RESID 46 (R): CA 54.470 54.470 55.503 -1.033 RESID 46 (R): CB 33.049 33.049 30.998 2.051 RESID 46 (R): H 8.834 8.834 9.053 -0.219 RESID 47 (S): N 113.644 113.644 120.626 -6.982 RESID 47 (S): HA 4.785 4.785 4.917 -0.132 RESID 47 (S): C 173.442 173.442 174.361 -0.919 RESID 47 (S): CA 57.876 57.876 56.486 1.391 RESID 47 (S): CB 65.013 65.013 66.171 -1.158 RESID 47 (S): H 8.538 8.538 8.808 -0.270 RESID 48 (N): N 124.083 124.083 119.099 4.984 RESID 48 (N): HA 5.499 5.499 4.923 0.576 RESID 48 (N): C 174.430 174.430 174.213 0.217 RESID 48 (N): CA 53.083 53.083 52.692 0.391 RESID 48 (N): CB 39.001 39.001 39.133 -0.132 RESID 48 (N): H 8.956 8.956 8.781 0.175 RESID 49 (D): N 121.236 121.236 119.771 1.465 RESID 49 (D): HA 4.960 4.960 4.755 0.205 RESID 49 (D): C 174.777 174.777 175.154 -0.377 RESID 49 (D): CA 52.535 52.535 53.740 -1.205 RESID 49 (D): CB 42.745 42.745 43.778 -1.033 RESID 49 (D): H 8.547 8.547 7.633 0.914 RESID 50 (K): N 128.272 128.272 124.165 4.107 RESID 50 (K): HA 2.878 2.878 2.934 -0.056 RESID 50 (K): C 177.047 177.047 177.399 -0.352 RESID 50 (K): CA 58.544 58.544 57.489 1.055 RESID 50 (K): CB 31.967 31.967 32.203 -0.236 RESID 50 (K): H 8.684 8.684 8.538 0.146 RESID 51 (N): N 114.771 114.771 117.572 -2.801 RESID 51 (N): HA 4.287 4.287 4.455 -0.168 RESID 51 (N): C 177.928 177.928 177.302 0.626 RESID 51 (N): CA 56.083 56.083 55.937 0.146 RESID 51 (N): CB 37.575 37.575 38.579 -1.004 RESID 51 (N): H 8.042 8.042 7.977 0.065 RESID 52 (E): N 121.020 121.020 121.366 -0.346 RESID 52 (E): HA 4.006 4.006 4.040 -0.034 RESID 52 (E): C 177.581 177.581 178.425 -0.844 RESID 52 (E): CA 58.916 58.916 58.714 0.202 RESID 52 (E): CB 28.434 28.434 29.254 -0.820 RESID 52 (E): H 7.609 7.609 8.045 -0.436 RESID 53 (V): N 119.048 119.048 119.111 -0.063 RESID 53 (V): HA 3.328 3.328 3.665 -0.337 RESID 53 (V): C 176.860 176.860 177.023 -0.163 RESID 53 (V): CA 66.555 66.555 66.402 0.153 RESID 53 (V): CB 30.760 30.760 31.744 -0.984 RESID 53 (V): H 7.679 7.679 7.688 -0.009 RESID 54 (D): N 118.766 118.766 119.187 -0.421 RESID 54 (D): HA 4.250 4.250 4.401 -0.151 RESID 54 (D): C 178.969 178.969 178.459 0.510 RESID 54 (D): CA 57.245 57.245 57.804 -0.559 RESID 54 (D): CB 39.258 39.258 40.301 -1.044 RESID 54 (D): H 8.153 8.153 7.675 0.478 RESID 55 (R): N 120.845 120.845 121.173 -0.328 RESID 55 (R): HA 4.060 4.060 4.413 -0.353 RESID 55 (R): C 179.263 179.263 178.341 0.922 RESID 55 (R): CA 59.357 59.357 57.703 1.654 RESID 55 (R): CB 29.778 29.778 29.660 0.118 RESID 55 (R): H 7.675 7.675 7.592 0.083 RESID 56 (I): N 121.195 121.195 120.018 1.177 RESID 56 (I): HA 3.621 3.621 3.768 -0.147 RESID 56 (I): C 177.794 177.794 177.456 0.338 RESID 56 (I): CA 64.787 64.787 64.677 0.110 RESID 56 (I): CB 37.398 37.398 37.959 -0.561 RESID 56 (I): H 8.302 8.302 7.911 0.391 RESID 57 (L): N 119.554 119.554 121.430 -1.876 RESID 57 (L): HA 3.823 3.823 3.907 -0.084 RESID 57 (L): C 178.969 178.969 178.192 0.777 RESID 57 (L): CA 58.403 58.403 58.432 -0.029 RESID 57 (L): CB 41.141 41.141 42.005 -0.864 RESID 57 (L): H 8.555 8.555 8.002 0.553 RESID 58 (E): N 117.828 117.828 117.207 0.621 RESID 58 (E): HA 4.035 4.035 3.927 0.108 RESID 58 (E): C 178.515 178.515 178.633 -0.118 RESID 58 (E): CA 59.113 59.113 59.180 -0.067 RESID 58 (E): CB 28.489 28.489 28.958 -0.469 RESID 58 (E): H 7.693 7.693 8.127 -0.434 RESID 59 (E): N 119.258 119.258 120.741 -1.483 RESID 59 (E): HA 4.038 4.038 4.025 0.013 RESID 59 (E): C 179.076 179.076 178.715 0.361 RESID 59 (E): CA 58.896 58.896 58.900 -0.004 RESID 59 (E): CB 28.622 28.622 29.230 -0.608 RESID 59 (E): H 7.818 7.818 7.575 0.243 RESID 60 (V): N 119.251 119.251 119.231 0.020 RESID 60 (V): HA 3.454 3.454 3.717 -0.263 RESID 60 (V): C 177.153 177.153 177.629 -0.476 RESID 60 (V): CA 66.286 66.286 65.300 0.986 RESID 60 (V): CB 31.310 31.310 31.798 -0.488 RESID 60 (V): H 8.648 8.648 7.741 0.907 RESID 61 (R): N 117.466 117.466 119.473 -2.007 RESID 61 (R): HA 4.043 4.043 4.100 -0.057 RESID 61 (R): C 177.821 177.821 178.860 -1.039 RESID 61 (R): CA 58.917 58.917 58.392 0.525 RESID 61 (R): CB 29.625 29.625 29.330 0.295 RESID 61 (R): H 7.976 7.976 7.643 0.333 RESID 62 (R): N 115.261 115.261 118.837 -3.576 RESID 62 (R): HA 4.139 4.139 4.257 -0.118 RESID 62 (R): C 177.848 177.848 178.435 -0.587 RESID 62 (R): CA 57.864 57.864 57.602 0.262 RESID 62 (R): CB 30.623 30.623 29.869 0.754 RESID 62 (R): H 7.551 7.551 7.885 -0.334 RESID 63 (K): N 116.374 116.374 117.728 -1.354 RESID 63 (K): HA 4.371 4.371 4.263 0.108 RESID 63 (K): C 176.860 176.860 177.162 -0.302 RESID 63 (K): CA 56.561 56.561 57.889 -1.328 RESID 63 (K): CB 33.477 33.477 33.436 0.041 RESID 63 (K): H 8.019 8.019 7.823 0.196 RESID 64 (V): N 118.101 118.101 118.544 -0.443 RESID 64 (V): HA 4.564 4.564 4.531 0.033 RESID 64 (V): CA 60.821 60.821 58.642 2.179 RESID 64 (V): CB 31.433 31.433 31.687 -0.254 RESID 64 (V): H 8.476 8.476 7.717 0.759 RESID 65 (P): HA 4.462 4.462 4.626 -0.164 RESID 65 (P): C 177.554 177.554 177.145 0.409 RESID 65 (P): CA 64.415 64.415 64.654 -0.239 RESID 65 (P): CB 31.967 31.967 32.042 -0.075 RESID 66 (N): N 114.861 114.861 116.190 -1.329 RESID 66 (N): HA 4.763 4.763 4.780 -0.017 RESID 66 (N): C 175.525 175.525 174.847 0.678 RESID 66 (N): CA 53.153 53.153 53.353 -0.200 RESID 66 (N): CB 38.075 38.075 38.603 -0.528 RESID 66 (N): H 8.587 8.587 8.174 0.413 RESID 67 (A): N 122.886 122.886 123.466 -0.580 RESID 67 (A): HA 4.388 4.388 4.483 -0.095 RESID 67 (A): C 177.340 177.340 177.324 0.016 RESID 67 (A): CA 52.729 52.729 52.354 0.375 RESID 67 (A): CB 18.573 18.573 19.563 -0.990 RESID 67 (A): H 7.888 7.888 7.365 0.523 RESID 68 (R): N 121.922 121.922 125.085 -3.163 RESID 68 (R): HA 4.633 4.633 4.344 0.289 RESID 68 (R): C 174.964 174.964 175.151 -0.187 RESID 68 (R): CA 55.338 55.338 55.089 0.249 RESID 68 (R): CB 30.958 30.958 29.863 1.095 RESID 68 (R): H 8.459 8.459 8.402 0.057 RESID 69 (V): N 123.012 123.012 128.130 -5.118 RESID 69 (V): HA 5.020 5.020 4.775 0.245 RESID 69 (V): C 175.498 175.498 175.128 0.370 RESID 69 (V): CA 61.025 61.025 61.248 -0.223 RESID 69 (V): CB 34.327 34.327 32.039 2.288 RESID 69 (V): H 8.498 8.498 8.342 0.156 RESID 70 (R): N 125.842 125.842 129.866 -4.024 RESID 70 (R): HA 4.766 4.766 4.553 0.213 RESID 70 (R): C 174.724 174.724 174.841 -0.117 RESID 70 (R): CA 55.000 55.000 54.134 0.866 RESID 70 (R): CB 32.900 32.900 30.430 2.470 RESID 70 (R): H 9.037 9.037 8.666 0.371 RESID 71 (E): N 126.956 126.956 127.620 -0.664 RESID 71 (E): HA 5.378 5.378 4.823 0.555 RESID 71 (E): C 175.098 175.098 175.916 -0.818 RESID 71 (E): CA 54.704 54.704 55.505 -0.801 RESID 71 (E): CB 30.803 30.803 30.980 -0.177 RESID 71 (E): H 9.178 9.178 8.632 0.546 RESID 72 (T): N 117.998 117.998 120.610 -2.612 RESID 72 (T): HA 4.670 4.670 4.639 0.031 RESID 72 (T): C 172.561 172.561 173.321 -0.760 RESID 72 (T): CA 60.856 60.856 61.207 -0.351 RESID 72 (T): CB 71.578 71.578 70.505 1.073 RESID 72 (T): H 9.028 9.028 8.711 0.317 RESID 73 (E): N 123.883 123.883 130.798 -6.915 RESID 73 (E): HA 4.550 4.550 4.324 0.226 RESID 73 (E): C 176.432 176.432 175.810 0.622 RESID 73 (E): CA 55.219 55.219 56.770 -1.551 RESID 73 (E): CB 30.529 30.529 29.593 0.936 RESID 73 (E): H 8.549 8.549 8.874 -0.325 RESID 74 (T): N 117.513 117.513 122.566 -5.053 RESID 74 (T): HA 4.309 4.309 4.520 -0.211 RESID 74 (T): C 174.911 174.911 173.464 1.447 RESID 74 (T): CA 61.789 61.789 61.670 0.119 RESID 74 (T): CB 69.590 69.590 70.682 -1.092 RESID 74 (T): H 8.427 8.427 8.364 0.063 RESID 75 (G): N 111.048 111.048 112.017 -0.969 RESID 75 (G): C 174.270 174.270 172.899 1.371 RESID 75 (G): CA 45.142 45.142 44.570 0.572 RESID 75 (G): H 8.400 8.400 8.443 -0.043 RESID 76 (S): N 115.611 115.611 112.917 2.694 RESID 76 (S): HA 4.369 4.369 4.392 -0.023 RESID 76 (S): C 174.831 174.831 173.919 0.912 RESID 76 (S): CA 58.402 58.402 58.665 -0.263 RESID 76 (S): CB 63.701 63.701 63.281 0.420 RESID 76 (S): H 8.249 8.249 8.268 -0.019 RESID 77 (L): N 123.994 123.994 122.859 1.135 RESID 77 (L): HA 4.281 4.281 4.820 -0.539 RESID 77 (L): C 177.314 177.314 175.052 2.262 RESID 77 (L): CA 55.022 55.022 54.427 0.595 RESID 77 (L): CB 41.943 41.943 42.135 -0.192 RESID 77 (L): H 8.310 8.310 7.755 0.555 RESID 78 (E): N 120.798 120.798 121.583 -0.785 RESID 78 (E): HA 4.150 4.150 4.340 -0.190 RESID 78 (E): C 176.192 176.192 176.298 -0.106 RESID 78 (E): CA 56.511 56.511 56.373 0.138 RESID 78 (E): CB 29.801 29.801 29.654 0.147 RESID 78 (E): H 8.202 8.202 8.208 -0.006 RESID 79 (H): N 118.993 118.993 124.027 -5.034 RESID 79 (H): HA 4.650 4.650 4.455 0.195 RESID 79 (H): C 174.163 174.163 175.501 -1.338 RESID 79 (H): CA 55.352 55.352 55.739 -0.387 RESID 79 (H): CB 28.694 28.694 29.527 -0.833 RESID 79 (H): H 8.492 8.492 8.942 -0.450 RESID 80 (H): N 119.027 119.027 122.953 -3.926 RESID 80 (H): HA 4.652 4.652 4.583 0.069 RESID 80 (H): C 174.136 174.136 175.381 -1.245 RESID 80 (H): CA 55.057 55.057 55.077 -0.020 RESID 80 (H): CB 28.548 28.548 29.217 -0.669 RESID 80 (H): H 8.545 8.545 8.816 -0.271 RESID 81 (H): N 119.621 119.621 127.398 -7.777 RESID 81 (H): HA 4.671 4.671 4.513 0.158 RESID 81 (H): C 174.163 174.163 174.831 -0.668 RESID 81 (H): CA 55.163 55.163 55.658 -0.495 RESID 81 (H): CB 28.669 28.669 28.957 -0.288 RESID 81 (H): H 8.665 8.665 9.020 -0.355 RESID 82 (H): N 120.375 120.375 124.071 -3.696 RESID 82 (H): HA 4.687 4.687 4.457 0.230 RESID 82 (H): C 173.896 173.896 175.136 -1.240 RESID 82 (H): CA 55.182 55.182 57.069 -1.887 RESID 82 (H): CB 28.792 28.792 30.779 -1.987 RESID 82 (H): H 8.703 8.703 8.068 0.635 RESID 83 (H): N 120.673 120.673 117.572 3.101 RESID 83 (H): HA 4.680 4.680 4.691 -0.011 RESID 83 (H): C 173.442 173.442 175.246 -1.804 RESID 83 (H): CA 55.314 55.314 56.329 -1.015 RESID 83 (H): CB 28.703 28.703 31.123 -2.420 RESID 83 (H): H 8.597 8.597 8.539 0.058 N HA C CA CB H RESID 3 (Q): -3.163 0.452 -1.525 0.781 1.284 0.092 RESID 4 (W): -3.726 0.166 -0.279 1.711 2.506 0.658 RESID 5 (Q): -3.967 -0.042 -0.113 -0.026 0.254 0.344 RESID 6 (I): -5.070 0.274 -0.825 -0.963 1.404 0.478 RESID 7 (K): -0.352 0.265 -0.560 0.110 0.903 0.447 RESID 8 (I): -3.162 0.512 -0.964 -0.814 3.147 0.746 RESID 9 (Y): -5.341 -0.418 -0.187 -0.433 0.516 -0.018 RESID 10 (S): -2.357 -0.254 -0.238 1.025 -1.111 -0.011 RESID 11 (E): 3.347 0.334 -1.653 -0.564 -0.251 0.203 RESID 12 (N): -4.147 0.087 ----- 2.238 0.520 -0.010 RESID 13 (E): ----- 0.360 ----- -0.759 -0.971 ----- RESID 14 (R): ----- 0.011 ----- -0.128 1.751 ----- RESID 15 (E): ----- -0.026 -0.562 -0.502 0.243 -0.868 RESID 16 (F): -0.258 -0.031 -0.949 -0.306 -0.538 0.155 RESID 17 (R): -0.204 -0.309 0.404 1.757 0.134 -0.123 RESID 18 (E): -1.693 -0.208 -0.069 0.062 -0.188 0.075 RESID 19 (L): 1.620 -0.101 -1.084 0.950 0.426 0.595 RESID 20 (I): 0.435 0.053 -0.612 -0.252 -0.296 0.814 RESID 21 (E): -1.141 0.044 -0.173 -0.298 -1.125 -0.094 RESID 22 (R): -1.247 0.065 0.801 0.269 -0.179 0.016 RESID 23 (L): 0.378 0.020 1.467 -0.675 -0.130 0.111 RESID 24 (E): 2.155 0.090 -0.509 -0.629 -0.475 0.647 RESID 25 (E): -0.712 -0.078 -1.242 -0.572 -0.440 -0.302 RESID 26 (E): -0.183 0.076 -1.305 -0.696 -1.259 -0.481 RESID 27 (R): 5.947 0.377 ----- -3.178 3.780 0.308 RESID 28 (P): ----- 0.110 -0.476 -1.204 1.776 ----- RESID 29 (S): 5.168 -0.160 0.899 2.093 -0.140 0.583 RESID 30 (V): -2.872 0.404 -0.365 -1.850 2.164 0.165 RESID 31 (Q): -5.574 0.139 -0.299 0.227 0.299 0.600 RESID 32 (Y): -0.608 -0.172 -1.137 0.709 0.161 0.074 RESID 33 (T): -4.082 -0.048 0.056 -1.318 -0.119 0.326 RESID 34 (E): -2.357 0.420 -1.269 -1.142 1.518 0.282 RESID 35 (T): -8.102 0.045 -0.878 -0.609 1.092 -0.004 RESID 36 (T): -6.793 0.648 0.256 -1.339 1.249 -0.332 RESID 37 (R): -2.474 0.038 0.130 -0.314 1.027 0.100 RESID 38 (N): -0.502 -0.065 0.139 0.028 -0.134 0.152 RESID 39 (G): 1.002 ----- -0.299 0.248 ----- 0.401 RESID 40 (R): -1.953 0.028 -0.490 1.449 1.115 -0.078 RESID 41 (R): -1.200 0.334 -0.687 -0.618 1.372 -0.309 RESID 42 (Q): -1.529 0.698 -0.105 0.295 1.551 0.179 RESID 43 (L): -2.108 0.183 -0.674 -0.140 2.956 0.761 RESID 44 (T): -6.000 0.525 -0.082 -1.296 1.127 -0.157 RESID 45 (I): -0.647 -0.116 -0.720 0.139 2.419 0.258 RESID 46 (R): -3.922 0.544 -0.337 -1.033 2.051 -0.219 RESID 47 (S): -6.982 -0.132 -0.919 1.391 -1.158 -0.270 RESID 48 (N): 4.984 0.576 0.217 0.391 -0.132 0.175 RESID 49 (D): 1.465 0.205 -0.377 -1.205 -1.033 0.914 RESID 50 (K): 4.107 -0.056 -0.352 1.055 -0.236 0.146 RESID 51 (N): -2.801 -0.168 0.626 0.146 -1.004 0.065 RESID 52 (E): -0.346 -0.034 -0.844 0.202 -0.820 -0.436 RESID 53 (V): -0.063 -0.337 -0.163 0.153 -0.984 -0.009 RESID 54 (D): -0.421 -0.151 0.510 -0.559 -1.044 0.478 RESID 55 (R): -0.328 -0.353 0.922 1.654 0.118 0.083 RESID 56 (I): 1.177 -0.147 0.338 0.110 -0.561 0.391 RESID 57 (L): -1.876 -0.084 0.777 -0.029 -0.864 0.553 RESID 58 (E): 0.621 0.108 -0.118 -0.067 -0.469 -0.434 RESID 59 (E): -1.483 0.013 0.361 -0.004 -0.608 0.243 RESID 60 (V): 0.020 -0.263 -0.476 0.986 -0.488 0.907 RESID 61 (R): -2.007 -0.057 -1.039 0.525 0.295 0.333 RESID 62 (R): -3.576 -0.118 -0.587 0.262 0.754 -0.334 RESID 63 (K): -1.354 0.108 -0.302 -1.328 0.041 0.196 RESID 64 (V): -0.443 0.033 ----- 2.179 -0.254 0.759 RESID 65 (P): ----- -0.164 0.409 -0.239 -0.075 ----- RESID 66 (N): -1.329 -0.017 0.678 -0.200 -0.528 0.413 RESID 67 (A): -0.580 -0.095 0.016 0.375 -0.990 0.523 RESID 68 (R): -3.163 0.289 -0.187 0.249 1.095 0.057 RESID 69 (V): -5.118 0.245 0.370 -0.223 2.288 0.156 RESID 70 (R): -4.024 0.213 -0.117 0.866 2.470 0.371 RESID 71 (E): -0.664 0.555 -0.818 -0.801 -0.177 0.546 RESID 72 (T): -2.612 0.031 -0.760 -0.351 1.073 0.317 RESID 73 (E): -6.915 0.226 0.622 -1.551 0.936 -0.325 RESID 74 (T): -5.053 -0.211 1.447 0.119 -1.092 0.063 RESID 75 (G): -0.969 ----- 1.371 0.572 ----- -0.043 RESID 76 (S): 2.694 -0.023 0.912 -0.263 0.420 -0.019 RESID 77 (L): 1.135 -0.539 2.262 0.595 -0.192 0.555 RESID 78 (E): -0.785 -0.190 -0.106 0.138 0.147 -0.006 RESID 79 (H): -5.034 0.195 -1.338 -0.387 -0.833 -0.450 RESID 80 (H): -3.926 0.069 -1.245 -0.020 -0.669 -0.271 RESID 81 (H): -7.777 0.158 -0.668 -0.495 -0.288 -0.355 RESID 82 (H): -3.696 0.230 -1.240 -1.887 -1.987 0.635 RESID 83 (H): 3.101 -0.011 -1.804 -1.015 -2.420 0.058 DATA CS_STAT_INFO N RMS: 3.356 ppm Count: 76 Average Difference: 1.598 +/- 2.971 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 79 Average Difference: -0.068 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.882 ppm Count: 77 Average Difference: 0.276 +/- 0.844 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 82 Average Difference: 0.100 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 79 Average Difference: -0.280 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 77 Average Difference: -0.163 +/- 0.368 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): C 168.636 168.636 172.019 -3.383 RESID 2 (G): CA 42.933 42.933 45.109 -2.176 RESID 3 (Q): N 118.136 118.136 121.041 -2.905 RESID 3 (Q): HA 4.603 4.603 4.317 0.286 RESID 3 (Q): C 173.682 173.682 175.288 -1.606 RESID 3 (Q): CA 55.895 55.895 54.187 1.708 RESID 3 (Q): CB 31.096 31.096 30.413 0.683 RESID 3 (Q): H 7.989 7.989 7.833 0.156 RESID 4 (W): N 124.214 124.214 128.458 -4.244 RESID 4 (W): HA 5.145 5.145 4.980 0.165 RESID 4 (W): C 175.151 175.151 175.471 -0.320 RESID 4 (W): CA 58.000 58.000 56.461 1.540 RESID 4 (W): CB 32.615 32.615 30.093 2.522 RESID 4 (W): H 8.964 8.964 8.462 0.502 RESID 5 (Q): N 120.419 120.419 124.339 -3.920 RESID 5 (Q): HA 5.576 5.576 5.508 0.068 RESID 5 (Q): C 174.670 174.670 174.654 0.016 RESID 5 (Q): CA 53.964 53.964 54.134 -0.170 RESID 5 (Q): CB 32.615 32.615 32.120 0.495 RESID 5 (Q): H 9.100 9.100 8.763 0.337 RESID 6 (I): N 123.595 123.595 130.051 -6.456 RESID 6 (I): HA 4.873 4.873 4.741 0.132 RESID 6 (I): C 174.190 174.190 175.144 -0.954 RESID 6 (I): CA 59.648 59.648 60.437 -0.789 RESID 6 (I): CB 41.291 41.291 38.473 2.818 RESID 6 (I): H 9.324 9.324 9.108 0.216 RESID 7 (K): N 126.672 126.672 128.935 -2.263 RESID 7 (K): HA 5.344 5.344 4.807 0.537 RESID 7 (K): C 175.017 175.017 175.397 -0.380 RESID 7 (K): CA 54.964 54.964 55.096 -0.132 RESID 7 (K): CB 35.036 35.036 33.355 1.681 RESID 7 (K): H 8.856 8.856 8.743 0.113 RESID 8 (I): N 122.466 122.466 125.576 -3.110 RESID 8 (I): HA 4.910 4.910 4.548 0.362 RESID 8 (I): C 174.430 174.430 175.465 -1.035 RESID 8 (I): CA 59.979 59.979 60.148 -0.169 RESID 8 (I): CB 41.386 41.386 38.570 2.816 RESID 8 (I): H 8.934 8.934 8.262 0.672 RESID 9 (Y): N 125.263 125.263 128.992 -3.729 RESID 9 (Y): HA 5.275 5.275 4.928 0.347 RESID 9 (Y): C 175.390 175.390 175.110 0.280 RESID 9 (Y): CA 56.600 56.600 57.370 -0.770 RESID 9 (Y): CB 40.120 40.120 38.576 1.544 RESID 9 (Y): H 9.000 9.000 8.828 0.172 RESID 10 (S): N 115.822 115.822 119.130 -3.308 RESID 10 (S): HA 4.636 4.636 4.718 -0.082 RESID 10 (S): C 174.083 174.083 174.207 -0.124 RESID 10 (S): CA 57.986 57.986 56.781 1.205 RESID 10 (S): CB 64.962 64.962 64.690 0.272 RESID 10 (S): H 8.206 8.206 7.736 0.470 RESID 11 (E): N 123.684 123.684 124.905 -1.221 RESID 11 (E): HA 4.461 4.461 4.175 0.286 RESID 11 (E): C 175.284 175.284 177.102 -1.818 RESID 11 (E): CA 56.717 56.717 57.733 -1.016 RESID 11 (E): CB 29.811 29.811 29.803 0.008 RESID 11 (E): H 8.812 8.812 8.673 0.139 RESID 12 (N): N 115.576 115.576 119.059 -3.483 RESID 12 (N): HA 4.791 4.791 4.681 0.110 RESID 12 (N): CA 55.000 55.000 52.591 2.409 RESID 12 (N): CB 39.441 39.441 38.428 1.013 RESID 12 (N): H 8.075 8.075 8.142 -0.067 RESID 13 (E): HA 4.253 4.253 4.101 0.151 RESID 13 (E): CA 59.000 59.000 58.815 0.185 RESID 13 (E): CB 29.000 29.000 29.832 -0.832 RESID 14 (R): HA 4.028 4.028 4.016 0.012 RESID 14 (R): CA 59.237 59.237 59.255 -0.018 RESID 14 (R): CB 31.000 31.000 29.611 1.389 RESID 15 (E): HA 4.048 4.048 4.042 0.006 RESID 15 (E): C 178.355 178.355 178.967 -0.612 RESID 15 (E): CA 59.348 59.348 59.453 -0.105 RESID 15 (E): CB 29.169 29.169 29.369 -0.200 RESID 15 (E): H 7.705 7.705 7.990 -0.285 RESID 16 (F): N 119.437 119.437 119.601 -0.164 RESID 16 (F): HA 4.254 4.254 4.238 0.016 RESID 16 (F): C 176.726 176.726 177.379 -0.653 RESID 16 (F): CA 60.663 60.663 61.035 -0.372 RESID 16 (F): CB 38.889 38.889 39.371 -0.482 RESID 16 (F): H 8.053 8.053 7.760 0.293 RESID 17 (R): N 117.585 117.585 118.396 -0.811 RESID 17 (R): HA 3.853 3.853 3.952 -0.099 RESID 17 (R): C 179.156 179.156 178.730 0.426 RESID 17 (R): CA 59.149 59.149 57.752 1.397 RESID 17 (R): CB 29.334 29.334 29.415 -0.081 RESID 17 (R): H 8.247 8.247 8.477 -0.230 RESID 18 (E): N 118.621 118.621 119.767 -1.146 RESID 18 (E): HA 4.018 4.018 3.989 0.029 RESID 18 (E): C 178.809 178.809 178.511 0.298 RESID 18 (E): CA 59.149 59.149 59.637 -0.488 RESID 18 (E): CB 28.737 28.737 29.006 -0.269 RESID 18 (E): H 8.031 8.031 7.728 0.303 RESID 19 (L): N 121.020 121.020 119.021 1.999 RESID 19 (L): HA 3.883 3.883 3.953 -0.070 RESID 19 (L): C 177.874 177.874 179.404 -1.530 RESID 19 (L): CA 57.939 57.939 57.415 0.524 RESID 19 (L): CB 41.139 41.139 40.684 0.455 RESID 19 (L): H 7.986 7.986 7.527 0.459 RESID 20 (I): N 118.908 118.908 119.139 -0.231 RESID 20 (I): HA 3.083 3.083 3.044 0.039 RESID 20 (I): C 177.447 177.447 178.209 -0.762 RESID 20 (I): CA 64.891 64.891 65.433 -0.542 RESID 20 (I): CB 36.866 36.866 37.492 -0.626 RESID 20 (I): H 8.007 8.007 7.112 0.895 RESID 21 (E): N 117.787 117.787 118.697 -0.910 RESID 21 (E): HA 3.933 3.933 4.402 -0.469 RESID 21 (E): C 178.969 178.969 179.559 -0.590 RESID 21 (E): CA 59.098 59.098 58.722 0.376 RESID 21 (E): CB 28.250 28.250 29.597 -1.347 RESID 21 (E): H 7.747 7.747 7.822 -0.075 RESID 22 (R): N 117.258 117.258 119.223 -1.965 RESID 22 (R): HA 4.125 4.125 4.438 -0.313 RESID 22 (R): C 179.556 179.556 178.826 0.730 RESID 22 (R): CA 57.709 57.709 57.053 0.656 RESID 22 (R): CB 29.283 29.283 29.884 -0.601 RESID 22 (R): H 7.579 7.579 8.222 -0.643 RESID 23 (L): N 120.111 120.111 119.450 0.661 RESID 23 (L): HA 3.917 3.917 4.098 -0.181 RESID 23 (L): C 180.090 180.090 178.740 1.350 RESID 23 (L): CA 57.477 57.477 56.816 0.661 RESID 23 (L): CB 40.795 40.795 40.807 -0.012 RESID 23 (L): H 8.403 8.403 7.745 0.658 RESID 24 (E): N 117.996 117.996 118.139 -0.143 RESID 24 (E): HA 4.165 4.165 4.105 0.060 RESID 24 (E): C 177.874 177.874 178.236 -0.362 RESID 24 (E): CA 58.389 58.389 59.270 -0.881 RESID 24 (E): CB 28.608 28.608 29.564 -0.956 RESID 24 (E): H 8.400 8.400 7.531 0.869 RESID 25 (E): N 115.852 115.852 116.524 -0.672 RESID 25 (E): HA 4.301 4.301 4.203 0.098 RESID 25 (E): C 176.930 176.930 176.768 0.162 RESID 25 (E): CA 56.288 56.288 57.364 -1.076 RESID 25 (E): CB 29.205 29.205 29.778 -0.573 RESID 25 (E): H 7.410 7.410 7.626 -0.216 RESID 26 (E): N 118.759 118.759 119.293 -0.534 RESID 26 (E): HA 4.235 4.235 4.316 -0.081 RESID 26 (E): C 175.792 175.792 176.204 -0.412 RESID 26 (E): CA 56.381 56.381 55.829 0.552 RESID 26 (E): CB 29.025 29.025 29.920 -0.895 RESID 26 (E): H 7.356 7.356 7.418 -0.062 RESID 27 (R): N 121.906 121.906 124.822 -2.916 RESID 27 (R): HA 4.525 4.525 4.555 -0.030 RESID 27 (R): CA 53.261 53.261 54.013 -0.752 RESID 27 (R): CB 31.488 31.488 29.244 2.244 RESID 27 (R): H 8.009 8.009 8.511 -0.502 RESID 28 (P): HA 4.688 4.688 4.524 0.164 RESID 28 (P): C 176.219 176.219 176.732 -0.513 RESID 28 (P): CA 62.818 62.818 64.165 -1.347 RESID 28 (P): CB 34.074 34.074 32.244 1.830 RESID 29 (S): N 117.944 117.944 113.588 4.356 RESID 29 (S): HA 4.339 4.339 4.581 -0.242 RESID 29 (S): C 174.530 174.530 173.471 1.059 RESID 29 (S): CA 60.322 60.322 58.437 1.885 RESID 29 (S): CB 63.372 63.372 63.570 -0.198 RESID 29 (S): H 8.640 8.640 7.697 0.943 RESID 30 (V): N 121.195 121.195 128.068 -6.873 RESID 30 (V): HA 4.444 4.444 4.033 0.411 RESID 30 (V): C 174.884 174.884 175.943 -1.059 RESID 30 (V): CA 60.616 60.616 63.066 -2.450 RESID 30 (V): CB 33.629 33.629 31.948 1.681 RESID 30 (V): H 8.336 8.336 8.567 -0.231 RESID 31 (Q): N 124.366 124.366 127.566 -3.200 RESID 31 (Q): HA 4.550 4.550 4.443 0.107 RESID 31 (Q): C 174.483 174.483 174.938 -0.455 RESID 31 (Q): CA 55.362 55.362 55.616 -0.254 RESID 31 (Q): CB 29.747 29.747 29.350 0.397 RESID 31 (Q): H 8.661 8.661 8.636 0.025 RESID 32 (Y): N 119.240 119.240 120.200 -0.960 RESID 32 (Y): HA 5.773 5.773 5.533 0.240 RESID 32 (Y): C 173.869 173.869 174.716 -0.847 RESID 32 (Y): CA 55.533 55.533 55.579 -0.046 RESID 32 (Y): CB 42.044 42.044 41.518 0.526 RESID 32 (Y): H 8.098 8.098 8.104 -0.006 RESID 33 (T): N 113.095 113.095 116.721 -3.626 RESID 33 (T): HA 4.556 4.556 4.606 -0.050 RESID 33 (T): C 173.095 173.095 172.722 0.373 RESID 33 (T): CA 60.711 60.711 61.748 -1.037 RESID 33 (T): CB 71.828 71.828 72.194 -0.366 RESID 33 (T): H 8.741 8.741 8.908 -0.167 RESID 34 (E): N 126.281 126.281 127.321 -1.040 RESID 34 (E): HA 5.520 5.520 4.849 0.671 RESID 34 (E): C 175.017 175.017 175.999 -0.982 RESID 34 (E): CA 54.673 54.673 55.931 -1.258 RESID 34 (E): CB 31.618 31.618 30.578 1.040 RESID 34 (E): H 9.205 9.205 8.807 0.398 RESID 35 (T): N 117.827 117.827 125.825 -7.998 RESID 35 (T): HA 4.713 4.713 4.735 -0.022 RESID 35 (T): C 172.908 172.908 173.537 -0.629 RESID 35 (T): CA 60.514 60.514 61.495 -0.981 RESID 35 (T): CB 71.081 71.081 70.249 0.832 RESID 35 (T): H 8.866 8.866 8.985 -0.119 RESID 36 (T): N 117.798 117.798 123.959 -6.161 RESID 36 (T): HA 4.980 4.980 4.856 0.124 RESID 36 (T): C 173.869 173.869 174.068 -0.199 RESID 36 (T): CA 61.482 61.482 62.473 -0.991 RESID 36 (T): CB 69.884 69.884 68.676 1.208 RESID 36 (T): H 8.454 8.454 8.764 -0.310 RESID 37 (R): N 125.152 125.152 127.240 -2.088 RESID 37 (R): HA 4.529 4.529 4.567 -0.038 RESID 37 (R): C 176.085 176.085 175.752 0.333 RESID 37 (R): CA 55.281 55.281 55.714 -0.433 RESID 37 (R): CB 31.988 31.988 32.608 -0.620 RESID 37 (R): H 8.450 8.450 8.246 0.204 RESID 38 (N): N 124.576 124.576 122.363 2.213 RESID 38 (N): HA 4.408 4.408 4.470 -0.062 RESID 38 (N): C 175.017 175.017 175.003 0.014 RESID 38 (N): CA 54.156 54.156 54.188 -0.032 RESID 38 (N): CB 37.252 37.252 37.962 -0.710 RESID 38 (N): H 9.581 9.581 9.308 0.273 RESID 39 (G): N 103.892 103.892 103.989 -0.097 RESID 39 (G): C 173.522 173.522 173.705 -0.183 RESID 39 (G): CA 45.159 45.159 44.799 0.360 RESID 39 (G): H 8.607 8.607 8.095 0.512 RESID 40 (R): N 120.550 120.550 122.304 -1.754 RESID 40 (R): HA 4.625 4.625 4.625 -0.000 RESID 40 (R): C 175.071 175.071 175.113 -0.042 RESID 40 (R): CA 55.235 55.235 54.609 0.626 RESID 40 (R): CB 31.466 31.466 31.960 -0.494 RESID 40 (R): H 7.794 7.794 7.779 0.015 RESID 41 (R): N 124.986 124.986 124.668 0.318 RESID 41 (R): HA 4.650 4.650 4.445 0.205 RESID 41 (R): C 175.071 175.071 175.441 -0.370 RESID 41 (R): CA 55.761 55.761 55.902 -0.141 RESID 41 (R): CB 30.487 30.487 29.707 0.780 RESID 41 (R): H 8.670 8.670 8.844 -0.174 RESID 42 (Q): N 121.577 121.577 122.833 -1.256 RESID 42 (Q): HA 5.292 5.292 5.296 -0.004 RESID 42 (Q): C 174.163 174.163 174.265 -0.102 RESID 42 (Q): CA 53.814 53.814 53.383 0.431 RESID 42 (Q): CB 32.463 32.463 31.935 0.528 RESID 42 (Q): H 8.798 8.798 8.822 -0.024 RESID 43 (L): N 125.904 125.904 127.586 -1.682 RESID 43 (L): HA 5.338 5.338 4.942 0.396 RESID 43 (L): C 175.525 175.525 176.176 -0.651 RESID 43 (L): CA 53.275 53.275 53.817 -0.542 RESID 43 (L): CB 46.125 46.125 43.485 2.640 RESID 43 (L): H 9.067 9.067 8.436 0.631 RESID 44 (T): N 119.669 119.669 125.750 -6.081 RESID 44 (T): HA 5.247 5.247 4.593 0.654 RESID 44 (T): C 173.843 173.843 173.650 0.193 RESID 44 (T): CA 61.850 61.850 63.152 -1.302 RESID 44 (T): CB 69.934 69.934 68.548 1.386 RESID 44 (T): H 8.863 8.863 8.989 -0.126 RESID 45 (I): N 128.542 128.542 128.573 -0.031 RESID 45 (I): HA 4.773 4.773 4.400 0.373 RESID 45 (I): C 174.323 174.323 174.706 -0.383 RESID 45 (I): CA 60.209 60.209 60.899 -0.690 RESID 45 (I): CB 41.435 41.435 39.348 2.087 RESID 45 (I): H 9.473 9.473 8.866 0.607 RESID 46 (R): N 125.510 125.510 126.850 -1.340 RESID 46 (R): HA 5.504 5.504 5.382 0.122 RESID 46 (R): C 175.231 175.231 175.019 0.212 RESID 46 (R): CA 54.470 54.470 54.592 -0.121 RESID 46 (R): CB 33.049 33.049 33.548 -0.499 RESID 46 (R): H 8.834 8.834 8.704 0.130 RESID 47 (S): N 113.644 113.644 119.052 -5.408 RESID 47 (S): HA 4.785 4.785 4.895 -0.110 RESID 47 (S): C 173.442 173.442 174.654 -1.212 RESID 47 (S): CA 57.876 57.876 56.283 1.593 RESID 47 (S): CB 65.013 65.013 65.452 -0.439 RESID 47 (S): H 8.538 8.538 8.815 -0.277 RESID 48 (N): N 124.083 124.083 121.472 2.611 RESID 48 (N): HA 5.499 5.499 4.729 0.770 RESID 48 (N): C 174.430 174.430 175.425 -0.995 RESID 48 (N): CA 53.083 53.083 54.049 -0.966 RESID 48 (N): CB 39.001 39.001 39.256 -0.255 RESID 48 (N): H 8.956 8.956 8.927 0.029 RESID 49 (D): N 121.236 121.236 117.326 3.910 RESID 49 (D): HA 4.960 4.960 4.946 0.014 RESID 49 (D): C 174.777 174.777 175.796 -1.019 RESID 49 (D): CA 52.535 52.535 52.361 0.174 RESID 49 (D): CB 42.745 42.745 43.625 -0.880 RESID 49 (D): H 8.547 8.547 7.835 0.712 RESID 50 (K): N 128.272 128.272 121.292 6.980 RESID 50 (K): HA 2.878 2.878 3.287 -0.409 RESID 50 (K): C 177.047 177.047 178.581 -1.534 RESID 50 (K): CA 58.544 58.544 59.310 -0.766 RESID 50 (K): CB 31.967 31.967 32.291 -0.325 RESID 50 (K): H 8.684 8.684 8.572 0.112 RESID 51 (N): N 114.771 114.771 116.684 -1.913 RESID 51 (N): HA 4.287 4.287 4.378 -0.091 RESID 51 (N): C 177.928 177.928 177.244 0.684 RESID 51 (N): CA 56.083 56.083 56.484 -0.401 RESID 51 (N): CB 37.575 37.575 38.463 -0.888 RESID 51 (N): H 8.042 8.042 8.413 -0.371 RESID 52 (E): N 121.020 121.020 121.322 -0.302 RESID 52 (E): HA 4.006 4.006 3.994 0.012 RESID 52 (E): C 177.581 177.581 178.585 -1.004 RESID 52 (E): CA 58.916 58.916 59.559 -0.643 RESID 52 (E): CB 28.434 28.434 29.213 -0.779 RESID 52 (E): H 7.609 7.609 7.781 -0.172 RESID 53 (V): N 119.048 119.048 119.492 -0.444 RESID 53 (V): HA 3.328 3.328 3.694 -0.366 RESID 53 (V): C 176.860 176.860 177.160 -0.300 RESID 53 (V): CA 66.555 66.555 65.558 0.997 RESID 53 (V): CB 30.760 30.760 31.796 -1.036 RESID 53 (V): H 7.679 7.679 7.772 -0.093 RESID 54 (D): N 118.766 118.766 119.303 -0.537 RESID 54 (D): HA 4.250 4.250 4.268 -0.018 RESID 54 (D): C 178.969 178.969 178.043 0.926 RESID 54 (D): CA 57.245 57.245 57.422 -0.177 RESID 54 (D): CB 39.258 39.258 40.799 -1.541 RESID 54 (D): H 8.153 8.153 7.802 0.351 RESID 55 (R): N 120.845 120.845 119.633 1.212 RESID 55 (R): HA 4.060 4.060 4.354 -0.294 RESID 55 (R): C 179.263 179.263 178.762 0.501 RESID 55 (R): CA 59.357 59.357 57.988 1.369 RESID 55 (R): CB 29.778 29.778 29.759 0.019 RESID 55 (R): H 7.675 7.675 7.721 -0.046 RESID 56 (I): N 121.195 121.195 119.960 1.235 RESID 56 (I): HA 3.621 3.621 3.765 -0.144 RESID 56 (I): C 177.794 177.794 177.791 0.003 RESID 56 (I): CA 64.787 64.787 64.599 0.188 RESID 56 (I): CB 37.398 37.398 37.961 -0.563 RESID 56 (I): H 8.302 8.302 7.708 0.594 RESID 57 (L): N 119.554 119.554 120.771 -1.217 RESID 57 (L): HA 3.823 3.823 3.892 -0.069 RESID 57 (L): C 178.969 178.969 178.652 0.317 RESID 57 (L): CA 58.403 58.403 58.204 0.199 RESID 57 (L): CB 41.141 41.141 41.626 -0.485 RESID 57 (L): H 8.555 8.555 8.255 0.300 RESID 58 (E): N 117.828 117.828 117.939 -0.111 RESID 58 (E): HA 4.035 4.035 3.889 0.146 RESID 58 (E): C 178.515 178.515 178.493 0.022 RESID 58 (E): CA 59.113 59.113 59.475 -0.362 RESID 58 (E): CB 28.489 28.489 28.943 -0.454 RESID 58 (E): H 7.693 7.693 8.067 -0.374 RESID 59 (E): N 119.258 119.258 119.727 -0.469 RESID 59 (E): HA 4.038 4.038 4.173 -0.135 RESID 59 (E): C 179.076 179.076 178.625 0.451 RESID 59 (E): CA 58.896 58.896 58.228 0.667 RESID 59 (E): CB 28.622 28.622 29.451 -0.829 RESID 59 (E): H 7.818 7.818 7.498 0.320 RESID 60 (V): N 119.251 119.251 120.209 -0.958 RESID 60 (V): HA 3.454 3.454 3.723 -0.269 RESID 60 (V): C 177.153 177.153 177.331 -0.178 RESID 60 (V): CA 66.286 66.286 65.234 1.053 RESID 60 (V): CB 31.310 31.310 31.746 -0.436 RESID 60 (V): H 8.648 8.648 8.037 0.611 RESID 61 (R): N 117.466 117.466 118.040 -0.574 RESID 61 (R): HA 4.043 4.043 4.215 -0.172 RESID 61 (R): C 177.821 177.821 176.968 0.853 RESID 61 (R): CA 58.917 58.917 57.537 1.380 RESID 61 (R): CB 29.625 29.625 29.511 0.114 RESID 61 (R): H 7.976 7.976 7.571 0.405 RESID 62 (R): N 115.261 115.261 117.263 -2.002 RESID 62 (R): HA 4.139 4.139 4.300 -0.161 RESID 62 (R): C 177.848 177.848 177.993 -0.145 RESID 62 (R): CA 57.864 57.864 57.441 0.423 RESID 62 (R): CB 30.623 30.623 29.893 0.730 RESID 62 (R): H 7.551 7.551 7.272 0.279 RESID 63 (K): N 116.374 116.374 116.612 -0.238 RESID 63 (K): HA 4.371 4.371 4.283 0.088 RESID 63 (K): C 176.860 176.860 175.996 0.864 RESID 63 (K): CA 56.561 56.561 57.097 -0.536 RESID 63 (K): CB 33.477 33.477 33.545 -0.068 RESID 63 (K): H 8.019 8.019 7.957 0.062 RESID 64 (V): N 118.101 118.101 113.118 4.983 RESID 64 (V): HA 4.564 4.564 5.092 -0.528 RESID 64 (V): CA 60.821 60.821 58.788 2.033 RESID 64 (V): CB 31.433 31.433 32.821 -1.387 RESID 64 (V): H 8.476 8.476 7.496 0.980 RESID 65 (P): HA 4.462 4.462 4.568 -0.106 RESID 65 (P): C 177.554 177.554 176.914 0.640 RESID 65 (P): CA 64.415 64.415 64.138 0.277 RESID 65 (P): CB 31.967 31.967 32.284 -0.317 RESID 66 (N): N 114.861 114.861 117.331 -2.470 RESID 66 (N): HA 4.763 4.763 4.798 -0.035 RESID 66 (N): C 175.525 175.525 175.371 0.154 RESID 66 (N): CA 53.153 53.153 53.521 -0.368 RESID 66 (N): CB 38.075 38.075 39.379 -1.304 RESID 66 (N): H 8.587 8.587 7.996 0.591 RESID 67 (A): N 122.886 122.886 123.512 -0.626 RESID 67 (A): HA 4.388 4.388 4.442 -0.054 RESID 67 (A): C 177.340 177.340 176.897 0.443 RESID 67 (A): CA 52.729 52.729 51.818 0.911 RESID 67 (A): CB 18.573 18.573 20.123 -1.550 RESID 67 (A): H 7.888 7.888 7.628 0.260 RESID 68 (R): N 121.922 121.922 121.822 0.100 RESID 68 (R): HA 4.633 4.633 4.444 0.189 RESID 68 (R): C 174.964 174.964 175.586 -0.622 RESID 68 (R): CA 55.338 55.338 55.046 0.292 RESID 68 (R): CB 30.958 30.958 30.077 0.881 RESID 68 (R): H 8.459 8.459 8.274 0.185 RESID 69 (V): N 123.012 123.012 127.691 -4.679 RESID 69 (V): HA 5.020 5.020 4.126 0.894 RESID 69 (V): C 175.498 175.498 175.345 0.153 RESID 69 (V): CA 61.025 61.025 62.593 -1.569 RESID 69 (V): CB 34.327 34.327 32.414 1.913 RESID 69 (V): H 8.498 8.498 8.497 0.001 RESID 70 (R): N 125.842 125.842 130.621 -4.779 RESID 70 (R): HA 4.766 4.766 4.716 0.050 RESID 70 (R): C 174.724 174.724 174.250 0.474 RESID 70 (R): CA 55.000 55.000 54.014 0.986 RESID 70 (R): CB 32.900 32.900 31.645 1.255 RESID 70 (R): H 9.037 9.037 8.468 0.569 RESID 71 (E): N 126.956 126.956 128.970 -2.014 RESID 71 (E): HA 5.378 5.378 4.903 0.475 RESID 71 (E): C 175.098 175.098 175.982 -0.884 RESID 71 (E): CA 54.704 54.704 55.511 -0.807 RESID 71 (E): CB 30.803 30.803 30.736 0.067 RESID 71 (E): H 9.178 9.178 8.943 0.235 RESID 72 (T): N 117.998 117.998 119.130 -1.132 RESID 72 (T): HA 4.670 4.670 4.690 -0.020 RESID 72 (T): C 172.561 172.561 174.069 -1.508 RESID 72 (T): CA 60.856 60.856 60.698 0.158 RESID 72 (T): CB 71.578 71.578 70.295 1.283 RESID 72 (T): H 9.028 9.028 8.868 0.160 RESID 73 (E): N 123.883 123.883 128.485 -4.602 RESID 73 (E): HA 4.550 4.550 4.397 0.153 RESID 73 (E): C 176.432 176.432 175.884 0.548 RESID 73 (E): CA 55.219 55.219 55.272 -0.052 RESID 73 (E): CB 30.529 30.529 29.510 1.019 RESID 73 (E): H 8.549 8.549 8.882 -0.333 RESID 74 (T): N 117.513 117.513 123.134 -5.621 RESID 74 (T): HA 4.309 4.309 4.226 0.083 RESID 74 (T): C 174.911 174.911 173.502 1.409 RESID 74 (T): CA 61.789 61.789 63.956 -2.167 RESID 74 (T): CB 69.590 69.590 68.991 0.599 RESID 74 (T): H 8.427 8.427 8.458 -0.031 RESID 75 (G): N 111.048 111.048 113.543 -2.495 RESID 75 (G): C 174.270 174.270 173.929 0.341 RESID 75 (G): CA 45.142 45.142 45.264 -0.122 RESID 75 (G): H 8.400 8.400 7.940 0.460 RESID 76 (S): N 115.611 115.611 120.849 -5.238 RESID 76 (S): HA 4.369 4.369 4.287 0.082 RESID 76 (S): C 174.831 174.831 175.146 -0.315 RESID 76 (S): CA 58.402 58.402 58.920 -0.518 RESID 76 (S): CB 63.701 63.701 63.419 0.282 RESID 76 (S): H 8.249 8.249 8.626 -0.377 RESID 77 (L): N 123.994 123.994 122.072 1.922 RESID 77 (L): HA 4.281 4.281 4.136 0.144 RESID 77 (L): C 177.314 177.314 175.913 1.401 RESID 77 (L): CA 55.022 55.022 54.996 0.026 RESID 77 (L): CB 41.943 41.943 40.762 1.181 RESID 77 (L): H 8.310 8.310 7.893 0.417 RESID 78 (E): N 120.798 120.798 120.544 0.254 RESID 78 (E): HA 4.150 4.150 4.550 -0.400 RESID 78 (E): C 176.192 176.192 176.473 -0.281 RESID 78 (E): CA 56.511 56.511 55.610 0.901 RESID 78 (E): CB 29.801 29.801 30.750 -0.949 RESID 78 (E): H 8.202 8.202 8.262 -0.060 RESID 79 (H): N 118.993 118.993 117.033 1.960 RESID 79 (H): HA 4.650 4.650 4.829 -0.179 RESID 79 (H): C 174.163 174.163 173.907 0.256 RESID 79 (H): CA 55.352 55.352 54.942 0.410 RESID 79 (H): CB 28.694 28.694 31.391 -2.697 RESID 79 (H): H 8.492 8.492 8.434 0.058 RESID 80 (H): N 119.027 119.027 122.257 -3.230 RESID 80 (H): HA 4.652 4.652 4.504 0.148 RESID 80 (H): C 174.136 174.136 174.987 -0.851 RESID 80 (H): CA 55.057 55.057 55.401 -0.344 RESID 80 (H): CB 28.548 28.548 29.593 -1.045 RESID 80 (H): H 8.545 8.545 8.735 -0.190 RESID 81 (H): N 119.621 119.621 123.958 -4.337 RESID 81 (H): HA 4.671 4.671 4.527 0.144 RESID 81 (H): C 174.163 174.163 174.101 0.062 RESID 81 (H): CA 55.163 55.163 55.513 -0.350 RESID 81 (H): CB 28.669 28.669 30.730 -2.061 RESID 81 (H): H 8.665 8.665 8.381 0.284 RESID 82 (H): N 120.375 120.375 117.651 2.724 RESID 82 (H): HA 4.687 4.687 4.946 -0.259 RESID 82 (H): C 173.896 173.896 174.100 -0.204 RESID 82 (H): CA 55.182 55.182 55.264 -0.082 RESID 82 (H): CB 28.792 28.792 32.374 -3.582 RESID 82 (H): H 8.703 8.703 8.658 0.045 RESID 83 (H): N 120.673 120.673 118.456 2.217 RESID 83 (H): HA 4.680 4.680 4.983 -0.303 RESID 83 (H): C 173.442 173.442 173.910 -0.468 RESID 83 (H): CA 55.314 55.314 55.175 0.139 RESID 83 (H): CB 28.703 28.703 31.487 -2.784 RESID 83 (H): H 8.597 8.597 9.171 -0.574 N HA C CA CB H RESID 3 (Q): -2.905 0.286 -1.606 1.708 0.683 0.156 RESID 4 (W): -4.244 0.165 -0.320 1.540 2.522 0.502 RESID 5 (Q): -3.920 0.068 0.016 -0.170 0.495 0.337 RESID 6 (I): -6.456 0.132 -0.954 -0.789 2.818 0.216 RESID 7 (K): -2.263 0.537 -0.380 -0.132 1.681 0.113 RESID 8 (I): -3.110 0.362 -1.035 -0.169 2.816 0.672 RESID 9 (Y): -3.729 0.347 0.280 -0.770 1.544 0.172 RESID 10 (S): -3.308 -0.082 -0.124 1.205 0.272 0.470 RESID 11 (E): -1.221 0.286 -1.818 -1.016 0.008 0.139 RESID 12 (N): -3.483 0.110 ----- 2.409 1.013 -0.067 RESID 13 (E): ----- 0.151 ----- 0.185 -0.832 ----- RESID 14 (R): ----- 0.012 ----- -0.018 1.389 ----- RESID 15 (E): ----- 0.006 -0.612 -0.105 -0.200 -0.285 RESID 16 (F): -0.164 0.016 -0.653 -0.372 -0.482 0.293 RESID 17 (R): -0.811 -0.099 0.426 1.397 -0.081 -0.230 RESID 18 (E): -1.146 0.029 0.298 -0.488 -0.269 0.303 RESID 19 (L): 1.999 -0.070 -1.530 0.524 0.455 0.459 RESID 20 (I): -0.231 0.039 -0.762 -0.542 -0.626 0.895 RESID 21 (E): -0.910 -0.469 -0.590 0.376 -1.347 -0.075 RESID 22 (R): -1.965 -0.313 0.730 0.656 -0.601 -0.643 RESID 23 (L): 0.661 -0.181 1.350 0.661 -0.012 0.658 RESID 24 (E): -0.143 0.060 -0.362 -0.881 -0.956 0.869 RESID 25 (E): -0.672 0.098 0.162 -1.076 -0.573 -0.216 RESID 26 (E): -0.534 -0.081 -0.412 0.552 -0.895 -0.062 RESID 27 (R): -2.916 -0.030 ----- -0.752 2.244 -0.502 RESID 28 (P): ----- 0.164 -0.513 -1.347 1.830 ----- RESID 29 (S): 4.356 -0.242 1.059 1.885 -0.198 0.943 RESID 30 (V): -6.873 0.411 -1.059 -2.450 1.681 -0.231 RESID 31 (Q): -3.200 0.107 -0.455 -0.254 0.397 0.025 RESID 32 (Y): -0.960 0.240 -0.847 -0.046 0.526 -0.006 RESID 33 (T): -3.626 -0.050 0.373 -1.037 -0.366 -0.167 RESID 34 (E): -1.040 0.671 -0.982 -1.258 1.040 0.398 RESID 35 (T): -7.998 -0.022 -0.629 -0.981 0.832 -0.119 RESID 36 (T): -6.161 0.124 -0.199 -0.991 1.208 -0.310 RESID 37 (R): -2.088 -0.038 0.333 -0.433 -0.620 0.204 RESID 38 (N): 2.213 -0.062 0.014 -0.032 -0.710 0.273 RESID 39 (G): -0.097 ----- -0.183 0.360 ----- 0.512 RESID 40 (R): -1.754 -0.000 -0.042 0.626 -0.494 0.015 RESID 41 (R): 0.318 0.205 -0.370 -0.141 0.780 -0.174 RESID 42 (Q): -1.256 -0.004 -0.102 0.431 0.528 -0.024 RESID 43 (L): -1.682 0.396 -0.651 -0.542 2.640 0.631 RESID 44 (T): -6.081 0.654 0.193 -1.302 1.386 -0.126 RESID 45 (I): -0.031 0.373 -0.383 -0.690 2.087 0.607 RESID 46 (R): -1.340 0.122 0.212 -0.121 -0.499 0.130 RESID 47 (S): -5.408 -0.110 -1.212 1.593 -0.439 -0.277 RESID 48 (N): 2.611 0.770 -0.995 -0.966 -0.255 0.029 RESID 49 (D): 3.910 0.014 -1.019 0.174 -0.880 0.712 RESID 50 (K): 6.980 -0.409 -1.534 -0.766 -0.325 0.112 RESID 51 (N): -1.913 -0.091 0.684 -0.401 -0.888 -0.371 RESID 52 (E): -0.302 0.012 -1.004 -0.643 -0.779 -0.172 RESID 53 (V): -0.444 -0.366 -0.300 0.997 -1.036 -0.093 RESID 54 (D): -0.537 -0.018 0.926 -0.177 -1.541 0.351 RESID 55 (R): 1.212 -0.294 0.501 1.369 0.019 -0.046 RESID 56 (I): 1.235 -0.144 0.003 0.188 -0.563 0.594 RESID 57 (L): -1.217 -0.069 0.317 0.199 -0.485 0.300 RESID 58 (E): -0.111 0.146 0.022 -0.362 -0.454 -0.374 RESID 59 (E): -0.469 -0.135 0.451 0.667 -0.829 0.320 RESID 60 (V): -0.958 -0.269 -0.178 1.053 -0.436 0.611 RESID 61 (R): -0.574 -0.172 0.853 1.380 0.114 0.405 RESID 62 (R): -2.002 -0.161 -0.145 0.423 0.730 0.279 RESID 63 (K): -0.238 0.088 0.864 -0.536 -0.068 0.062 RESID 64 (V): 4.983 -0.528 ----- 2.033 -1.387 0.980 RESID 65 (P): ----- -0.106 0.640 0.277 -0.317 ----- RESID 66 (N): -2.470 -0.035 0.154 -0.368 -1.304 0.591 RESID 67 (A): -0.626 -0.054 0.443 0.911 -1.550 0.260 RESID 68 (R): 0.100 0.189 -0.622 0.292 0.881 0.185 RESID 69 (V): -4.679 0.894 0.153 -1.569 1.913 0.001 RESID 70 (R): -4.779 0.050 0.474 0.986 1.255 0.569 RESID 71 (E): -2.014 0.475 -0.884 -0.807 0.067 0.235 RESID 72 (T): -1.132 -0.020 -1.508 0.158 1.283 0.160 RESID 73 (E): -4.602 0.153 0.548 -0.052 1.019 -0.333 RESID 74 (T): -5.621 0.083 1.409 -2.167 0.599 -0.031 RESID 75 (G): -2.495 ----- 0.341 -0.122 ----- 0.460 RESID 76 (S): -5.238 0.082 -0.315 -0.518 0.282 -0.377 RESID 77 (L): 1.922 0.144 1.401 0.026 1.181 0.417 RESID 78 (E): 0.254 -0.400 -0.281 0.901 -0.949 -0.060 RESID 79 (H): 1.960 -0.179 0.256 0.410 -2.697 0.058 RESID 80 (H): -3.230 0.148 -0.851 -0.344 -1.045 -0.190 RESID 81 (H): -4.337 0.144 0.062 -0.350 -2.061 0.284 RESID 82 (H): 2.724 -0.259 -0.204 -0.082 -3.582 0.045 RESID 83 (H): 2.217 -0.303 -0.468 0.139 -2.784 -0.574 DATA CS_STAT_INFO N RMS: 3.116 ppm Count: 76 Average Difference: 1.369 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 79 Average Difference: -0.047 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.829 ppm Count: 77 Average Difference: 0.215 +/- 0.806 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 82 Average Difference: 0.032 +/- 0.949 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 79 Average Difference: -0.073 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 77 Average Difference: -0.154 +/- 0.365 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): C 168.636 168.636 172.598 -3.962 RESID 2 (G): CA 42.933 42.933 44.555 -1.622 RESID 3 (Q): N 118.136 118.136 121.444 -3.308 RESID 3 (Q): HA 4.603 4.603 4.405 0.198 RESID 3 (Q): C 173.682 173.682 175.694 -2.012 RESID 3 (Q): CA 55.895 55.895 55.534 0.361 RESID 3 (Q): CB 31.096 31.096 29.766 1.330 RESID 3 (Q): H 7.989 7.989 8.148 -0.159 RESID 4 (W): N 124.214 124.214 127.270 -3.056 RESID 4 (W): HA 5.145 5.145 4.805 0.340 RESID 4 (W): C 175.151 175.151 175.322 -0.171 RESID 4 (W): CA 58.000 58.000 56.758 1.242 RESID 4 (W): CB 32.615 32.615 30.869 1.746 RESID 4 (W): H 8.964 8.964 8.945 0.019 RESID 5 (Q): N 120.419 120.419 123.180 -2.761 RESID 5 (Q): HA 5.576 5.576 5.485 0.091 RESID 5 (Q): C 174.670 174.670 174.444 0.226 RESID 5 (Q): CA 53.964 53.964 54.352 -0.388 RESID 5 (Q): CB 32.615 32.615 32.622 -0.007 RESID 5 (Q): H 9.100 9.100 8.517 0.583 RESID 6 (I): N 123.595 123.595 129.259 -5.664 RESID 6 (I): HA 4.873 4.873 4.584 0.289 RESID 6 (I): C 174.190 174.190 174.981 -0.791 RESID 6 (I): CA 59.648 59.648 60.660 -1.012 RESID 6 (I): CB 41.291 41.291 38.943 2.348 RESID 6 (I): H 9.324 9.324 8.869 0.455 RESID 7 (K): N 126.672 126.672 128.972 -2.300 RESID 7 (K): HA 5.344 5.344 4.959 0.385 RESID 7 (K): C 175.017 175.017 175.694 -0.677 RESID 7 (K): CA 54.964 54.964 55.006 -0.042 RESID 7 (K): CB 35.036 35.036 33.384 1.652 RESID 7 (K): H 8.856 8.856 8.724 0.132 RESID 8 (I): N 122.466 122.466 125.998 -3.532 RESID 8 (I): HA 4.910 4.910 4.477 0.433 RESID 8 (I): C 174.430 174.430 175.562 -1.132 RESID 8 (I): CA 59.979 59.979 60.672 -0.693 RESID 8 (I): CB 41.386 41.386 38.176 3.210 RESID 8 (I): H 8.934 8.934 8.504 0.430 RESID 9 (Y): N 125.263 125.263 129.221 -3.958 RESID 9 (Y): HA 5.275 5.275 4.986 0.289 RESID 9 (Y): C 175.390 175.390 175.076 0.314 RESID 9 (Y): CA 56.600 56.600 57.304 -0.704 RESID 9 (Y): CB 40.120 40.120 39.634 0.486 RESID 9 (Y): H 9.000 9.000 9.032 -0.032 RESID 10 (S): N 115.822 115.822 116.919 -1.097 RESID 10 (S): HA 4.636 4.636 4.912 -0.276 RESID 10 (S): C 174.083 174.083 174.369 -0.286 RESID 10 (S): CA 57.986 57.986 56.426 1.560 RESID 10 (S): CB 64.962 64.962 65.022 -0.060 RESID 10 (S): H 8.206 8.206 7.759 0.447 RESID 11 (E): N 123.684 123.684 125.208 -1.524 RESID 11 (E): HA 4.461 4.461 4.187 0.274 RESID 11 (E): C 175.284 175.284 176.826 -1.542 RESID 11 (E): CA 56.717 56.717 57.234 -0.518 RESID 11 (E): CB 29.811 29.811 30.138 -0.327 RESID 11 (E): H 8.812 8.812 8.912 -0.100 RESID 12 (N): N 115.576 115.576 120.287 -4.711 RESID 12 (N): HA 4.791 4.791 4.669 0.122 RESID 12 (N): CA 55.000 55.000 52.779 2.221 RESID 12 (N): CB 39.441 39.441 38.595 0.846 RESID 12 (N): H 8.075 8.075 7.995 0.080 RESID 13 (E): HA 4.253 4.253 4.047 0.206 RESID 13 (E): CA 59.000 59.000 59.316 -0.315 RESID 13 (E): CB 29.000 29.000 29.121 -0.121 RESID 14 (R): HA 4.028 4.028 4.049 -0.021 RESID 14 (R): CA 59.237 59.237 58.694 0.543 RESID 14 (R): CB 31.000 31.000 29.734 1.266 RESID 15 (E): HA 4.048 4.048 4.270 -0.222 RESID 15 (E): C 178.355 178.355 179.000 -0.645 RESID 15 (E): CA 59.348 59.348 59.086 0.262 RESID 15 (E): CB 29.169 29.169 29.405 -0.236 RESID 15 (E): H 7.705 7.705 7.972 -0.267 RESID 16 (F): N 119.437 119.437 119.810 -0.373 RESID 16 (F): HA 4.254 4.254 4.216 0.038 RESID 16 (F): C 176.726 176.726 177.479 -0.753 RESID 16 (F): CA 60.663 60.663 60.945 -0.282 RESID 16 (F): CB 38.889 38.889 39.201 -0.312 RESID 16 (F): H 8.053 8.053 8.126 -0.073 RESID 17 (R): N 117.585 117.585 118.475 -0.890 RESID 17 (R): HA 3.853 3.853 3.779 0.074 RESID 17 (R): C 179.156 179.156 178.589 0.567 RESID 17 (R): CA 59.149 59.149 59.602 -0.453 RESID 17 (R): CB 29.334 29.334 29.880 -0.546 RESID 17 (R): H 8.247 8.247 8.257 -0.010 RESID 18 (E): N 118.621 118.621 119.618 -0.997 RESID 18 (E): HA 4.018 4.018 4.240 -0.222 RESID 18 (E): C 178.809 178.809 178.835 -0.026 RESID 18 (E): CA 59.149 59.149 58.982 0.167 RESID 18 (E): CB 28.737 28.737 29.283 -0.546 RESID 18 (E): H 8.031 8.031 7.829 0.202 RESID 19 (L): N 121.020 121.020 119.706 1.314 RESID 19 (L): HA 3.883 3.883 3.904 -0.021 RESID 19 (L): C 177.874 177.874 178.718 -0.844 RESID 19 (L): CA 57.939 57.939 57.257 0.682 RESID 19 (L): CB 41.139 41.139 40.695 0.444 RESID 19 (L): H 7.986 7.986 7.329 0.657 RESID 20 (I): N 118.908 118.908 119.038 -0.130 RESID 20 (I): HA 3.083 3.083 3.372 -0.289 RESID 20 (I): C 177.447 177.447 178.027 -0.580 RESID 20 (I): CA 64.891 64.891 65.069 -0.178 RESID 20 (I): CB 36.866 36.866 37.204 -0.338 RESID 20 (I): H 8.007 8.007 7.249 0.758 RESID 21 (E): N 117.787 117.787 118.954 -1.167 RESID 21 (E): HA 3.933 3.933 3.841 0.092 RESID 21 (E): C 178.969 178.969 179.195 -0.226 RESID 21 (E): CA 59.098 59.098 59.487 -0.389 RESID 21 (E): CB 28.250 28.250 29.297 -1.047 RESID 21 (E): H 7.747 7.747 7.890 -0.143 RESID 22 (R): N 117.258 117.258 118.728 -1.470 RESID 22 (R): HA 4.125 4.125 4.093 0.032 RESID 22 (R): C 179.556 179.556 179.226 0.330 RESID 22 (R): CA 57.709 57.709 58.012 -0.303 RESID 22 (R): CB 29.283 29.283 29.717 -0.434 RESID 22 (R): H 7.579 7.579 7.618 -0.039 RESID 23 (L): N 120.111 120.111 120.076 0.035 RESID 23 (L): HA 3.917 3.917 4.266 -0.349 RESID 23 (L): C 180.090 180.090 179.651 0.439 RESID 23 (L): CA 57.477 57.477 57.232 0.245 RESID 23 (L): CB 40.795 40.795 40.402 0.393 RESID 23 (L): H 8.403 8.403 8.082 0.321 RESID 24 (E): N 117.996 117.996 117.017 0.979 RESID 24 (E): HA 4.165 4.165 4.194 -0.029 RESID 24 (E): C 177.874 177.874 177.136 0.738 RESID 24 (E): CA 58.389 58.389 58.112 0.277 RESID 24 (E): CB 28.608 28.608 29.087 -0.479 RESID 24 (E): H 8.400 8.400 7.827 0.573 RESID 25 (E): N 115.852 115.852 116.518 -0.666 RESID 25 (E): HA 4.301 4.301 4.485 -0.184 RESID 25 (E): C 176.930 176.930 175.854 1.076 RESID 25 (E): CA 56.288 56.288 55.800 0.488 RESID 25 (E): CB 29.205 29.205 30.216 -1.011 RESID 25 (E): H 7.410 7.410 7.686 -0.276 RESID 26 (E): N 118.759 118.759 120.471 -1.712 RESID 26 (E): HA 4.235 4.235 4.450 -0.215 RESID 26 (E): C 175.792 175.792 175.528 0.264 RESID 26 (E): CA 56.381 56.381 55.959 0.422 RESID 26 (E): CB 29.025 29.025 31.070 -2.045 RESID 26 (E): H 7.356 7.356 7.411 -0.055 RESID 27 (R): N 121.906 121.906 124.029 -2.123 RESID 27 (R): HA 4.525 4.525 4.639 -0.114 RESID 27 (R): CA 53.261 53.261 54.225 -0.964 RESID 27 (R): CB 31.488 31.488 29.980 1.508 RESID 27 (R): H 8.009 8.009 8.493 -0.484 RESID 28 (P): HA 4.688 4.688 4.479 0.209 RESID 28 (P): C 176.219 176.219 177.152 -0.933 RESID 28 (P): CA 62.818 62.818 63.786 -0.968 RESID 28 (P): CB 34.074 34.074 32.355 1.718 RESID 29 (S): N 117.944 117.944 114.440 3.504 RESID 29 (S): HA 4.339 4.339 4.565 -0.226 RESID 29 (S): C 174.530 174.530 173.348 1.182 RESID 29 (S): CA 60.322 60.322 58.055 2.267 RESID 29 (S): CB 63.372 63.372 63.811 -0.439 RESID 29 (S): H 8.640 8.640 8.025 0.615 RESID 30 (V): N 121.195 121.195 125.136 -3.941 RESID 30 (V): HA 4.444 4.444 3.937 0.507 RESID 30 (V): C 174.884 174.884 176.206 -1.322 RESID 30 (V): CA 60.616 60.616 63.093 -2.477 RESID 30 (V): CB 33.629 33.629 31.749 1.880 RESID 30 (V): H 8.336 8.336 8.376 -0.040 RESID 31 (Q): N 124.366 124.366 128.778 -4.412 RESID 31 (Q): HA 4.550 4.550 4.338 0.212 RESID 31 (Q): C 174.483 174.483 174.692 -0.209 RESID 31 (Q): CA 55.362 55.362 55.922 -0.560 RESID 31 (Q): CB 29.747 29.747 28.179 1.568 RESID 31 (Q): H 8.661 8.661 8.700 -0.039 RESID 32 (Y): N 119.240 119.240 120.242 -1.002 RESID 32 (Y): HA 5.773 5.773 5.661 0.112 RESID 32 (Y): C 173.869 173.869 174.651 -0.782 RESID 32 (Y): CA 55.533 55.533 55.574 -0.041 RESID 32 (Y): CB 42.044 42.044 41.724 0.320 RESID 32 (Y): H 8.098 8.098 7.686 0.412 RESID 33 (T): N 113.095 113.095 118.043 -4.948 RESID 33 (T): HA 4.556 4.556 4.616 -0.060 RESID 33 (T): C 173.095 173.095 173.095 0.000 RESID 33 (T): CA 60.711 60.711 61.877 -1.166 RESID 33 (T): CB 71.828 71.828 71.522 0.306 RESID 33 (T): H 8.741 8.741 8.839 -0.098 RESID 34 (E): N 126.281 126.281 127.673 -1.392 RESID 34 (E): HA 5.520 5.520 5.224 0.296 RESID 34 (E): C 175.017 175.017 176.005 -0.988 RESID 34 (E): CA 54.673 54.673 55.521 -0.848 RESID 34 (E): CB 31.618 31.618 30.679 0.939 RESID 34 (E): H 9.205 9.205 8.803 0.402 RESID 35 (T): N 117.827 117.827 124.433 -6.606 RESID 35 (T): HA 4.713 4.713 4.625 0.088 RESID 35 (T): C 172.908 172.908 173.548 -0.640 RESID 35 (T): CA 60.514 60.514 61.839 -1.325 RESID 35 (T): CB 71.081 71.081 71.675 -0.594 RESID 35 (T): H 8.866 8.866 8.755 0.111 RESID 36 (T): N 117.798 117.798 124.342 -6.544 RESID 36 (T): HA 4.980 4.980 4.574 0.406 RESID 36 (T): C 173.869 173.869 174.348 -0.479 RESID 36 (T): CA 61.482 61.482 63.047 -1.565 RESID 36 (T): CB 69.884 69.884 68.544 1.340 RESID 36 (T): H 8.454 8.454 8.655 -0.201 RESID 37 (R): N 125.152 125.152 126.551 -1.399 RESID 37 (R): HA 4.529 4.529 4.558 -0.029 RESID 37 (R): C 176.085 176.085 175.679 0.406 RESID 37 (R): CA 55.281 55.281 54.558 0.723 RESID 37 (R): CB 31.988 31.988 32.085 -0.097 RESID 37 (R): H 8.450 8.450 8.417 0.033 RESID 38 (N): N 124.576 124.576 123.675 0.901 RESID 38 (N): HA 4.408 4.408 4.409 -0.001 RESID 38 (N): C 175.017 175.017 174.973 0.044 RESID 38 (N): CA 54.156 54.156 53.502 0.654 RESID 38 (N): CB 37.252 37.252 38.139 -0.887 RESID 38 (N): H 9.581 9.581 9.245 0.336 RESID 39 (G): N 103.892 103.892 103.149 0.743 RESID 39 (G): C 173.522 173.522 173.675 -0.153 RESID 39 (G): CA 45.159 45.159 44.842 0.317 RESID 39 (G): H 8.607 8.607 8.171 0.436 RESID 40 (R): N 120.550 120.550 121.068 -0.518 RESID 40 (R): HA 4.625 4.625 4.501 0.124 RESID 40 (R): C 175.071 175.071 174.812 0.259 RESID 40 (R): CA 55.235 55.235 54.765 0.470 RESID 40 (R): CB 31.466 31.466 32.288 -0.822 RESID 40 (R): H 7.794 7.794 7.685 0.109 RESID 41 (R): N 124.986 124.986 123.888 1.098 RESID 41 (R): HA 4.650 4.650 4.238 0.412 RESID 41 (R): C 175.071 175.071 174.916 0.155 RESID 41 (R): CA 55.761 55.761 55.723 0.038 RESID 41 (R): CB 30.487 30.487 29.697 0.790 RESID 41 (R): H 8.670 8.670 8.706 -0.036 RESID 42 (Q): N 121.577 121.577 122.715 -1.138 RESID 42 (Q): HA 5.292 5.292 4.758 0.534 RESID 42 (Q): C 174.163 174.163 174.334 -0.171 RESID 42 (Q): CA 53.814 53.814 53.357 0.457 RESID 42 (Q): CB 32.463 32.463 31.121 1.342 RESID 42 (Q): H 8.798 8.798 8.388 0.410 RESID 43 (L): N 125.904 125.904 126.015 -0.111 RESID 43 (L): HA 5.338 5.338 4.785 0.553 RESID 43 (L): C 175.525 175.525 175.663 -0.138 RESID 43 (L): CA 53.275 53.275 53.976 -0.701 RESID 43 (L): CB 46.125 46.125 43.409 2.716 RESID 43 (L): H 9.067 9.067 8.567 0.500 RESID 44 (T): N 119.669 119.669 125.692 -6.023 RESID 44 (T): HA 5.247 5.247 4.713 0.534 RESID 44 (T): C 173.843 173.843 174.054 -0.211 RESID 44 (T): CA 61.850 61.850 63.371 -1.521 RESID 44 (T): CB 69.934 69.934 68.462 1.472 RESID 44 (T): H 8.863 8.863 8.946 -0.083 RESID 45 (I): N 128.542 128.542 128.063 0.479 RESID 45 (I): HA 4.773 4.773 4.648 0.125 RESID 45 (I): C 174.323 174.323 175.190 -0.867 RESID 45 (I): CA 60.209 60.209 60.685 -0.476 RESID 45 (I): CB 41.435 41.435 40.009 1.426 RESID 45 (I): H 9.473 9.473 9.034 0.439 RESID 46 (R): N 125.510 125.510 125.528 -0.018 RESID 46 (R): HA 5.504 5.504 5.480 0.024 RESID 46 (R): C 175.231 175.231 174.722 0.509 RESID 46 (R): CA 54.470 54.470 54.491 -0.021 RESID 46 (R): CB 33.049 33.049 34.146 -1.097 RESID 46 (R): H 8.834 8.834 8.816 0.018 RESID 47 (S): N 113.644 113.644 114.934 -1.290 RESID 47 (S): HA 4.785 4.785 4.899 -0.114 RESID 47 (S): C 173.442 173.442 173.107 0.335 RESID 47 (S): CA 57.876 57.876 56.400 1.476 RESID 47 (S): CB 65.013 65.013 65.509 -0.496 RESID 47 (S): H 8.538 8.538 8.750 -0.212 RESID 48 (N): N 124.083 124.083 121.716 2.367 RESID 48 (N): HA 5.499 5.499 5.141 0.358 RESID 48 (N): C 174.430 174.430 174.793 -0.363 RESID 48 (N): CA 53.083 53.083 52.707 0.376 RESID 48 (N): CB 39.001 39.001 39.255 -0.254 RESID 48 (N): H 8.956 8.956 8.808 0.148 RESID 49 (D): N 121.236 121.236 119.926 1.310 RESID 49 (D): HA 4.960 4.960 4.876 0.084 RESID 49 (D): C 174.777 174.777 176.233 -1.456 RESID 49 (D): CA 52.535 52.535 52.901 -0.366 RESID 49 (D): CB 42.745 42.745 43.812 -1.067 RESID 49 (D): H 8.547 8.547 7.745 0.802 RESID 50 (K): N 128.272 128.272 124.088 4.184 RESID 50 (K): HA 2.878 2.878 3.486 -0.608 RESID 50 (K): C 177.047 177.047 177.717 -0.670 RESID 50 (K): CA 58.544 58.544 59.800 -1.256 RESID 50 (K): CB 31.967 31.967 32.120 -0.153 RESID 50 (K): H 8.684 8.684 8.587 0.097 RESID 51 (N): N 114.771 114.771 116.174 -1.403 RESID 51 (N): HA 4.287 4.287 4.382 -0.095 RESID 51 (N): C 177.928 177.928 177.384 0.544 RESID 51 (N): CA 56.083 56.083 56.132 -0.049 RESID 51 (N): CB 37.575 37.575 38.005 -0.430 RESID 51 (N): H 8.042 8.042 8.365 -0.323 RESID 52 (E): N 121.020 121.020 120.519 0.501 RESID 52 (E): HA 4.006 4.006 4.170 -0.164 RESID 52 (E): C 177.581 177.581 178.175 -0.594 RESID 52 (E): CA 58.916 58.916 58.459 0.457 RESID 52 (E): CB 28.434 28.434 29.541 -1.107 RESID 52 (E): H 7.609 7.609 7.795 -0.186 RESID 53 (V): N 119.048 119.048 119.403 -0.355 RESID 53 (V): HA 3.328 3.328 3.671 -0.343 RESID 53 (V): C 176.860 176.860 177.033 -0.173 RESID 53 (V): CA 66.555 66.555 65.699 0.856 RESID 53 (V): CB 30.760 30.760 31.905 -1.145 RESID 53 (V): H 7.679 7.679 7.777 -0.098 RESID 54 (D): N 118.766 118.766 119.022 -0.256 RESID 54 (D): HA 4.250 4.250 4.454 -0.204 RESID 54 (D): C 178.969 178.969 178.504 0.465 RESID 54 (D): CA 57.245 57.245 57.111 0.134 RESID 54 (D): CB 39.258 39.258 40.066 -0.808 RESID 54 (D): H 8.153 8.153 8.302 -0.149 RESID 55 (R): N 120.845 120.845 121.185 -0.340 RESID 55 (R): HA 4.060 4.060 4.414 -0.354 RESID 55 (R): C 179.263 179.263 178.437 0.826 RESID 55 (R): CA 59.357 59.357 58.048 1.309 RESID 55 (R): CB 29.778 29.778 29.666 0.112 RESID 55 (R): H 7.675 7.675 7.329 0.346 RESID 56 (I): N 121.195 121.195 119.313 1.882 RESID 56 (I): HA 3.621 3.621 3.820 -0.199 RESID 56 (I): C 177.794 177.794 177.494 0.300 RESID 56 (I): CA 64.787 64.787 64.668 0.119 RESID 56 (I): CB 37.398 37.398 38.114 -0.716 RESID 56 (I): H 8.302 8.302 7.441 0.861 RESID 57 (L): N 119.554 119.554 120.852 -1.298 RESID 57 (L): HA 3.823 3.823 3.951 -0.128 RESID 57 (L): C 178.969 178.969 178.338 0.631 RESID 57 (L): CA 58.403 58.403 58.000 0.403 RESID 57 (L): CB 41.141 41.141 42.064 -0.923 RESID 57 (L): H 8.555 8.555 8.028 0.527 RESID 58 (E): N 117.828 117.828 117.681 0.147 RESID 58 (E): HA 4.035 4.035 3.948 0.087 RESID 58 (E): C 178.515 178.515 178.889 -0.374 RESID 58 (E): CA 59.113 59.113 59.069 0.044 RESID 58 (E): CB 28.489 28.489 29.031 -0.542 RESID 58 (E): H 7.693 7.693 8.058 -0.365 RESID 59 (E): N 119.258 119.258 119.808 -0.550 RESID 59 (E): HA 4.038 4.038 4.165 -0.127 RESID 59 (E): C 179.076 179.076 178.620 0.456 RESID 59 (E): CA 58.896 58.896 58.038 0.859 RESID 59 (E): CB 28.622 28.622 29.434 -0.812 RESID 59 (E): H 7.818 7.818 7.485 0.333 RESID 60 (V): N 119.251 119.251 120.191 -0.940 RESID 60 (V): HA 3.454 3.454 3.690 -0.236 RESID 60 (V): C 177.153 177.153 177.339 -0.186 RESID 60 (V): CA 66.286 66.286 66.067 0.219 RESID 60 (V): CB 31.310 31.310 31.955 -0.645 RESID 60 (V): H 8.648 8.648 7.917 0.731 RESID 61 (R): N 117.466 117.466 117.882 -0.416 RESID 61 (R): HA 4.043 4.043 4.189 -0.146 RESID 61 (R): C 177.821 177.821 177.265 0.556 RESID 61 (R): CA 58.917 58.917 58.263 0.654 RESID 61 (R): CB 29.625 29.625 29.923 -0.298 RESID 61 (R): H 7.976 7.976 7.530 0.446 RESID 62 (R): N 115.261 115.261 118.953 -3.692 RESID 62 (R): HA 4.139 4.139 4.285 -0.146 RESID 62 (R): C 177.848 177.848 178.036 -0.188 RESID 62 (R): CA 57.864 57.864 57.465 0.399 RESID 62 (R): CB 30.623 30.623 30.187 0.436 RESID 62 (R): H 7.551 7.551 7.314 0.237 RESID 63 (K): N 116.374 116.374 117.048 -0.674 RESID 63 (K): HA 4.371 4.371 4.220 0.151 RESID 63 (K): C 176.860 176.860 177.053 -0.193 RESID 63 (K): CA 56.561 56.561 57.300 -0.739 RESID 63 (K): CB 33.477 33.477 33.339 0.138 RESID 63 (K): H 8.019 8.019 8.050 -0.031 RESID 64 (V): N 118.101 118.101 119.251 -1.150 RESID 64 (V): HA 4.564 4.564 4.561 0.003 RESID 64 (V): CA 60.821 60.821 59.469 1.352 RESID 64 (V): CB 31.433 31.433 33.476 -2.043 RESID 64 (V): H 8.476 8.476 7.907 0.569 RESID 65 (P): HA 4.462 4.462 4.461 0.001 RESID 65 (P): C 177.554 177.554 176.998 0.556 RESID 65 (P): CA 64.415 64.415 65.050 -0.635 RESID 65 (P): CB 31.967 31.967 32.039 -0.072 RESID 66 (N): N 114.861 114.861 115.670 -0.809 RESID 66 (N): HA 4.763 4.763 4.716 0.047 RESID 66 (N): C 175.525 175.525 174.653 0.872 RESID 66 (N): CA 53.153 53.153 53.116 0.037 RESID 66 (N): CB 38.075 38.075 38.108 -0.033 RESID 66 (N): H 8.587 8.587 8.489 0.098 RESID 67 (A): N 122.886 122.886 123.135 -0.249 RESID 67 (A): HA 4.388 4.388 4.465 -0.077 RESID 67 (A): C 177.340 177.340 177.249 0.091 RESID 67 (A): CA 52.729 52.729 52.119 0.610 RESID 67 (A): CB 18.573 18.573 19.522 -0.949 RESID 67 (A): H 7.888 7.888 7.162 0.726 RESID 68 (R): N 121.922 121.922 125.700 -3.778 RESID 68 (R): HA 4.633 4.633 4.281 0.352 RESID 68 (R): C 174.964 174.964 175.240 -0.276 RESID 68 (R): CA 55.338 55.338 55.363 -0.025 RESID 68 (R): CB 30.958 30.958 29.969 0.989 RESID 68 (R): H 8.459 8.459 8.226 0.233 RESID 69 (V): N 123.012 123.012 128.085 -5.073 RESID 69 (V): HA 5.020 5.020 4.510 0.510 RESID 69 (V): C 175.498 175.498 175.594 -0.096 RESID 69 (V): CA 61.025 61.025 62.182 -1.157 RESID 69 (V): CB 34.327 34.327 32.276 2.051 RESID 69 (V): H 8.498 8.498 8.343 0.155 RESID 70 (R): N 125.842 125.842 130.508 -4.666 RESID 70 (R): HA 4.766 4.766 4.536 0.230 RESID 70 (R): C 174.724 174.724 175.016 -0.292 RESID 70 (R): CA 55.000 55.000 54.558 0.442 RESID 70 (R): CB 32.900 32.900 30.959 1.941 RESID 70 (R): H 9.037 9.037 8.870 0.167 RESID 71 (E): N 126.956 126.956 128.600 -1.644 RESID 71 (E): HA 5.378 5.378 4.919 0.459 RESID 71 (E): C 175.098 175.098 176.032 -0.934 RESID 71 (E): CA 54.704 54.704 55.265 -0.561 RESID 71 (E): CB 30.803 30.803 30.715 0.088 RESID 71 (E): H 9.178 9.178 8.716 0.462 RESID 72 (T): N 117.998 117.998 119.117 -1.119 RESID 72 (T): HA 4.670 4.670 4.804 -0.134 RESID 72 (T): C 172.561 172.561 173.505 -0.944 RESID 72 (T): CA 60.856 60.856 60.821 0.035 RESID 72 (T): CB 71.578 71.578 70.524 1.054 RESID 72 (T): H 9.028 9.028 8.767 0.261 RESID 73 (E): N 123.883 123.883 124.466 -0.583 RESID 73 (E): HA 4.550 4.550 5.401 -0.851 RESID 73 (E): C 176.432 176.432 175.599 0.833 RESID 73 (E): CA 55.219 55.219 54.456 0.763 RESID 73 (E): CB 30.529 30.529 31.909 -1.380 RESID 73 (E): H 8.549 8.549 8.512 0.037 RESID 74 (T): N 117.513 117.513 113.411 4.102 RESID 74 (T): HA 4.309 4.309 4.468 -0.159 RESID 74 (T): C 174.911 174.911 173.628 1.283 RESID 74 (T): CA 61.789 61.789 60.293 1.496 RESID 74 (T): CB 69.590 69.590 70.141 -0.551 RESID 74 (T): H 8.427 8.427 7.879 0.548 RESID 75 (G): N 111.048 111.048 114.260 -3.212 RESID 75 (G): C 174.270 174.270 174.796 -0.526 RESID 75 (G): CA 45.142 45.142 45.201 -0.059 RESID 75 (G): H 8.400 8.400 8.395 0.005 RESID 76 (S): N 115.611 115.611 115.321 0.290 RESID 76 (S): HA 4.369 4.369 4.298 0.071 RESID 76 (S): C 174.831 174.831 175.576 -0.745 RESID 76 (S): CA 58.402 58.402 59.393 -0.991 RESID 76 (S): CB 63.701 63.701 63.510 0.191 RESID 76 (S): H 8.249 8.249 8.532 -0.283 RESID 77 (L): N 123.994 123.994 124.414 -0.420 RESID 77 (L): HA 4.281 4.281 4.373 -0.092 RESID 77 (L): C 177.314 177.314 175.875 1.439 RESID 77 (L): CA 55.022 55.022 54.237 0.784 RESID 77 (L): CB 41.943 41.943 40.394 1.549 RESID 77 (L): H 8.310 8.310 7.944 0.366 RESID 78 (E): N 120.798 120.798 122.302 -1.504 RESID 78 (E): HA 4.150 4.150 4.431 -0.281 RESID 78 (E): C 176.192 176.192 176.099 0.093 RESID 78 (E): CA 56.511 56.511 56.081 0.430 RESID 78 (E): CB 29.801 29.801 30.457 -0.656 RESID 78 (E): H 8.202 8.202 7.819 0.383 RESID 79 (H): N 118.993 118.993 123.022 -4.029 RESID 79 (H): HA 4.650 4.650 4.800 -0.150 RESID 79 (H): C 174.163 174.163 175.395 -1.232 RESID 79 (H): CA 55.352 55.352 55.122 0.230 RESID 79 (H): CB 28.694 28.694 29.698 -1.004 RESID 79 (H): H 8.492 8.492 8.865 -0.373 RESID 80 (H): N 119.027 119.027 126.235 -7.208 RESID 80 (H): HA 4.652 4.652 4.585 0.067 RESID 80 (H): C 174.136 174.136 174.710 -0.574 RESID 80 (H): CA 55.057 55.057 55.532 -0.475 RESID 80 (H): CB 28.548 28.548 28.755 -0.207 RESID 80 (H): H 8.545 8.545 9.099 -0.554 RESID 81 (H): N 119.621 119.621 119.765 -0.144 RESID 81 (H): HA 4.671 4.671 4.643 0.028 RESID 81 (H): C 174.163 174.163 175.141 -0.978 RESID 81 (H): CA 55.163 55.163 55.623 -0.461 RESID 81 (H): CB 28.669 28.669 30.154 -1.486 RESID 81 (H): H 8.665 8.665 8.198 0.467 RESID 82 (H): N 120.375 120.375 125.048 -4.673 RESID 82 (H): HA 4.687 4.687 4.454 0.233 RESID 82 (H): C 173.896 173.896 174.539 -0.643 RESID 82 (H): CA 55.182 55.182 56.543 -1.361 RESID 82 (H): CB 28.792 28.792 30.534 -1.742 RESID 82 (H): H 8.703 8.703 8.937 -0.234 RESID 83 (H): N 120.673 120.673 124.547 -3.874 RESID 83 (H): HA 4.680 4.680 4.813 -0.133 RESID 83 (H): C 173.442 173.442 173.849 -0.407 RESID 83 (H): CA 55.314 55.314 55.895 -0.581 RESID 83 (H): CB 28.703 28.703 30.650 -1.947 RESID 83 (H): H 8.597 8.597 8.014 0.583 N HA C CA CB H RESID 3 (Q): -3.308 0.198 -2.012 0.361 1.330 -0.159 RESID 4 (W): -3.056 0.340 -0.171 1.242 1.746 0.019 RESID 5 (Q): -2.761 0.091 0.226 -0.388 -0.007 0.583 RESID 6 (I): -5.664 0.289 -0.791 -1.012 2.348 0.455 RESID 7 (K): -2.300 0.385 -0.677 -0.042 1.652 0.132 RESID 8 (I): -3.532 0.433 -1.132 -0.693 3.210 0.430 RESID 9 (Y): -3.958 0.289 0.314 -0.704 0.486 -0.032 RESID 10 (S): -1.097 -0.276 -0.286 1.560 -0.060 0.447 RESID 11 (E): -1.524 0.274 -1.542 -0.518 -0.327 -0.100 RESID 12 (N): -4.711 0.122 ----- 2.221 0.846 0.080 RESID 13 (E): ----- 0.206 ----- -0.315 -0.121 ----- RESID 14 (R): ----- -0.021 ----- 0.543 1.266 ----- RESID 15 (E): ----- -0.222 -0.645 0.262 -0.236 -0.267 RESID 16 (F): -0.373 0.038 -0.753 -0.282 -0.312 -0.073 RESID 17 (R): -0.890 0.074 0.567 -0.453 -0.546 -0.010 RESID 18 (E): -0.997 -0.222 -0.026 0.167 -0.546 0.202 RESID 19 (L): 1.314 -0.021 -0.844 0.682 0.444 0.657 RESID 20 (I): -0.130 -0.289 -0.580 -0.178 -0.338 0.758 RESID 21 (E): -1.167 0.092 -0.226 -0.389 -1.047 -0.143 RESID 22 (R): -1.470 0.032 0.330 -0.303 -0.434 -0.039 RESID 23 (L): 0.035 -0.349 0.439 0.245 0.393 0.321 RESID 24 (E): 0.979 -0.029 0.738 0.277 -0.479 0.573 RESID 25 (E): -0.666 -0.184 1.076 0.488 -1.011 -0.276 RESID 26 (E): -1.712 -0.215 0.264 0.422 -2.045 -0.055 RESID 27 (R): -2.123 -0.114 ----- -0.964 1.508 -0.484 RESID 28 (P): ----- 0.209 -0.933 -0.968 1.718 ----- RESID 29 (S): 3.504 -0.226 1.182 2.267 -0.439 0.615 RESID 30 (V): -3.941 0.507 -1.322 -2.477 1.880 -0.040 RESID 31 (Q): -4.412 0.212 -0.209 -0.560 1.568 -0.039 RESID 32 (Y): -1.002 0.112 -0.782 -0.041 0.320 0.412 RESID 33 (T): -4.948 -0.060 0.000 -1.166 0.306 -0.098 RESID 34 (E): -1.392 0.296 -0.988 -0.848 0.939 0.402 RESID 35 (T): -6.606 0.088 -0.640 -1.325 -0.594 0.111 RESID 36 (T): -6.544 0.406 -0.479 -1.565 1.340 -0.201 RESID 37 (R): -1.399 -0.029 0.406 0.723 -0.097 0.033 RESID 38 (N): 0.901 -0.001 0.044 0.654 -0.887 0.336 RESID 39 (G): 0.743 ----- -0.153 0.317 ----- 0.436 RESID 40 (R): -0.518 0.124 0.259 0.470 -0.822 0.109 RESID 41 (R): 1.098 0.412 0.155 0.038 0.790 -0.036 RESID 42 (Q): -1.138 0.534 -0.171 0.457 1.342 0.410 RESID 43 (L): -0.111 0.553 -0.138 -0.701 2.716 0.500 RESID 44 (T): -6.023 0.534 -0.211 -1.521 1.472 -0.083 RESID 45 (I): 0.479 0.125 -0.867 -0.476 1.426 0.439 RESID 46 (R): -0.018 0.024 0.509 -0.021 -1.097 0.018 RESID 47 (S): -1.290 -0.114 0.335 1.476 -0.496 -0.212 RESID 48 (N): 2.367 0.358 -0.363 0.376 -0.254 0.148 RESID 49 (D): 1.310 0.084 -1.456 -0.366 -1.067 0.802 RESID 50 (K): 4.184 -0.608 -0.670 -1.256 -0.153 0.097 RESID 51 (N): -1.403 -0.095 0.544 -0.049 -0.430 -0.323 RESID 52 (E): 0.501 -0.164 -0.594 0.457 -1.107 -0.186 RESID 53 (V): -0.355 -0.343 -0.173 0.856 -1.145 -0.098 RESID 54 (D): -0.256 -0.204 0.465 0.134 -0.808 -0.149 RESID 55 (R): -0.340 -0.354 0.826 1.309 0.112 0.346 RESID 56 (I): 1.882 -0.199 0.300 0.119 -0.716 0.861 RESID 57 (L): -1.298 -0.128 0.631 0.403 -0.923 0.527 RESID 58 (E): 0.147 0.087 -0.374 0.044 -0.542 -0.365 RESID 59 (E): -0.550 -0.127 0.456 0.859 -0.812 0.333 RESID 60 (V): -0.940 -0.236 -0.186 0.219 -0.645 0.731 RESID 61 (R): -0.416 -0.146 0.556 0.654 -0.298 0.446 RESID 62 (R): -3.692 -0.146 -0.188 0.399 0.436 0.237 RESID 63 (K): -0.674 0.151 -0.193 -0.739 0.138 -0.031 RESID 64 (V): -1.150 0.003 ----- 1.352 -2.043 0.569 RESID 65 (P): ----- 0.001 0.556 -0.635 -0.072 ----- RESID 66 (N): -0.809 0.047 0.872 0.037 -0.033 0.098 RESID 67 (A): -0.249 -0.077 0.091 0.610 -0.949 0.726 RESID 68 (R): -3.778 0.352 -0.276 -0.025 0.989 0.233 RESID 69 (V): -5.073 0.510 -0.096 -1.157 2.051 0.155 RESID 70 (R): -4.666 0.230 -0.292 0.442 1.941 0.167 RESID 71 (E): -1.644 0.459 -0.934 -0.561 0.088 0.462 RESID 72 (T): -1.119 -0.134 -0.944 0.035 1.054 0.261 RESID 73 (E): -0.583 -0.851 0.833 0.763 -1.380 0.037 RESID 74 (T): 4.102 -0.159 1.283 1.496 -0.551 0.548 RESID 75 (G): -3.212 ----- -0.526 -0.059 ----- 0.005 RESID 76 (S): 0.290 0.071 -0.745 -0.991 0.191 -0.283 RESID 77 (L): -0.420 -0.092 1.439 0.784 1.549 0.366 RESID 78 (E): -1.504 -0.281 0.093 0.430 -0.656 0.383 RESID 79 (H): -4.029 -0.150 -1.232 0.230 -1.004 -0.373 RESID 80 (H): -7.208 0.067 -0.574 -0.475 -0.207 -0.554 RESID 81 (H): -0.144 0.028 -0.978 -0.461 -1.486 0.467 RESID 82 (H): -4.673 0.233 -0.643 -1.361 -1.742 -0.234 RESID 83 (H): -3.874 -0.133 -0.407 -0.581 -1.947 0.583 DATA CS_STAT_INFO N RMS: 2.790 ppm Count: 76 Average Difference: 1.461 +/- 2.393 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 79 Average Difference: -0.034 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.839 ppm Count: 77 Average Difference: 0.216 +/- 0.816 ppm DATA CS_STAT_INFO CA RMS: 0.862 ppm Count: 82 Average Difference: 0.017 +/- 0.867 ppm DATA CS_STAT_INFO CB RMS: 1.145 ppm Count: 79 Average Difference: -0.085 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 77 Average Difference: -0.170 +/- 0.332 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): C 168.636 168.636 173.152 -4.516 RESID 2 (G): CA 42.933 42.933 44.435 -1.502 RESID 3 (Q): N 118.136 118.136 122.484 -4.348 RESID 3 (Q): HA 4.603 4.603 3.906 0.697 RESID 3 (Q): C 173.682 173.682 175.168 -1.486 RESID 3 (Q): CA 55.895 55.895 55.487 0.408 RESID 3 (Q): CB 31.096 31.096 30.058 1.038 RESID 3 (Q): H 7.989 7.989 7.934 0.055 RESID 4 (W): N 124.214 124.214 126.506 -2.292 RESID 4 (W): HA 5.145 5.145 4.903 0.242 RESID 4 (W): C 175.151 175.151 174.990 0.161 RESID 4 (W): CA 58.000 58.000 56.207 1.793 RESID 4 (W): CB 32.615 32.615 30.881 1.734 RESID 4 (W): H 8.964 8.964 8.355 0.609 RESID 5 (Q): N 120.419 120.419 124.282 -3.863 RESID 5 (Q): HA 5.576 5.576 5.639 -0.063 RESID 5 (Q): C 174.670 174.670 174.312 0.358 RESID 5 (Q): CA 53.964 53.964 53.866 0.098 RESID 5 (Q): CB 32.615 32.615 32.762 -0.147 RESID 5 (Q): H 9.100 9.100 8.613 0.487 RESID 6 (I): N 123.595 123.595 126.508 -2.913 RESID 6 (I): HA 4.873 4.873 4.786 0.087 RESID 6 (I): C 174.190 174.190 175.204 -1.014 RESID 6 (I): CA 59.648 59.648 59.923 -0.275 RESID 6 (I): CB 41.291 41.291 41.309 -0.018 RESID 6 (I): H 9.324 9.324 8.608 0.716 RESID 7 (K): N 126.672 126.672 124.768 1.904 RESID 7 (K): HA 5.344 5.344 4.976 0.368 RESID 7 (K): C 175.017 175.017 175.324 -0.307 RESID 7 (K): CA 54.964 54.964 55.250 -0.286 RESID 7 (K): CB 35.036 35.036 34.373 0.663 RESID 7 (K): H 8.856 8.856 8.443 0.413 RESID 8 (I): N 122.466 122.466 125.448 -2.982 RESID 8 (I): HA 4.910 4.910 4.652 0.258 RESID 8 (I): C 174.430 174.430 175.622 -1.192 RESID 8 (I): CA 59.979 59.979 60.483 -0.504 RESID 8 (I): CB 41.386 41.386 38.646 2.740 RESID 8 (I): H 8.934 8.934 8.307 0.627 RESID 9 (Y): N 125.263 125.263 130.024 -4.761 RESID 9 (Y): HA 5.275 5.275 5.105 0.170 RESID 9 (Y): C 175.390 175.390 175.271 0.119 RESID 9 (Y): CA 56.600 56.600 56.842 -0.242 RESID 9 (Y): CB 40.120 40.120 38.537 1.583 RESID 9 (Y): H 9.000 9.000 9.171 -0.171 RESID 10 (S): N 115.822 115.822 117.653 -1.831 RESID 10 (S): HA 4.636 4.636 4.834 -0.198 RESID 10 (S): C 174.083 174.083 174.396 -0.313 RESID 10 (S): CA 57.986 57.986 56.693 1.293 RESID 10 (S): CB 64.962 64.962 65.648 -0.686 RESID 10 (S): H 8.206 8.206 8.118 0.088 RESID 11 (E): N 123.684 123.684 121.339 2.345 RESID 11 (E): HA 4.461 4.461 3.967 0.494 RESID 11 (E): C 175.284 175.284 176.621 -1.337 RESID 11 (E): CA 56.717 56.717 57.396 -0.679 RESID 11 (E): CB 29.811 29.811 29.848 -0.037 RESID 11 (E): H 8.812 8.812 8.610 0.202 RESID 12 (N): N 115.576 115.576 119.843 -4.267 RESID 12 (N): HA 4.791 4.791 4.626 0.165 RESID 12 (N): CA 55.000 55.000 53.604 1.396 RESID 12 (N): CB 39.441 39.441 37.929 1.512 RESID 12 (N): H 8.075 8.075 8.247 -0.172 RESID 13 (E): HA 4.253 4.253 3.878 0.375 RESID 13 (E): CA 59.000 59.000 60.269 -1.269 RESID 13 (E): CB 29.000 29.000 29.880 -0.880 RESID 14 (R): HA 4.028 4.028 4.051 -0.023 RESID 14 (R): CA 59.237 59.237 59.613 -0.376 RESID 14 (R): CB 31.000 31.000 29.426 1.574 RESID 15 (E): HA 4.048 4.048 4.088 -0.040 RESID 15 (E): C 178.355 178.355 179.232 -0.877 RESID 15 (E): CA 59.348 59.348 59.881 -0.533 RESID 15 (E): CB 29.169 29.169 28.940 0.229 RESID 15 (E): H 7.705 7.705 8.595 -0.890 RESID 16 (F): N 119.437 119.437 120.815 -1.378 RESID 16 (F): HA 4.254 4.254 4.324 -0.070 RESID 16 (F): C 176.726 176.726 177.512 -0.786 RESID 16 (F): CA 60.663 60.663 60.865 -0.202 RESID 16 (F): CB 38.889 38.889 39.494 -0.605 RESID 16 (F): H 8.053 8.053 8.265 -0.212 RESID 17 (R): N 117.585 117.585 119.140 -1.555 RESID 17 (R): HA 3.853 3.853 3.939 -0.086 RESID 17 (R): C 179.156 179.156 178.848 0.308 RESID 17 (R): CA 59.149 59.149 58.319 0.830 RESID 17 (R): CB 29.334 29.334 29.363 -0.029 RESID 17 (R): H 8.247 8.247 8.692 -0.445 RESID 18 (E): N 118.621 118.621 120.404 -1.783 RESID 18 (E): HA 4.018 4.018 4.123 -0.105 RESID 18 (E): C 178.809 178.809 178.984 -0.175 RESID 18 (E): CA 59.149 59.149 59.377 -0.228 RESID 18 (E): CB 28.737 28.737 29.376 -0.639 RESID 18 (E): H 8.031 8.031 7.993 0.038 RESID 19 (L): N 121.020 121.020 119.813 1.207 RESID 19 (L): HA 3.883 3.883 3.901 -0.018 RESID 19 (L): C 177.874 177.874 178.963 -1.089 RESID 19 (L): CA 57.939 57.939 57.707 0.232 RESID 19 (L): CB 41.139 41.139 40.787 0.352 RESID 19 (L): H 7.986 7.986 7.373 0.613 RESID 20 (I): N 118.908 118.908 118.735 0.173 RESID 20 (I): HA 3.083 3.083 2.900 0.183 RESID 20 (I): C 177.447 177.447 177.934 -0.487 RESID 20 (I): CA 64.891 64.891 65.342 -0.451 RESID 20 (I): CB 36.866 36.866 37.315 -0.449 RESID 20 (I): H 8.007 8.007 7.339 0.668 RESID 21 (E): N 117.787 117.787 119.407 -1.620 RESID 21 (E): HA 3.933 3.933 4.163 -0.230 RESID 21 (E): C 178.969 178.969 179.548 -0.579 RESID 21 (E): CA 59.098 59.098 59.132 -0.034 RESID 21 (E): CB 28.250 28.250 29.377 -1.127 RESID 21 (E): H 7.747 7.747 7.992 -0.245 RESID 22 (R): N 117.258 117.258 118.523 -1.265 RESID 22 (R): HA 4.125 4.125 4.216 -0.091 RESID 22 (R): C 179.556 179.556 178.802 0.754 RESID 22 (R): CA 57.709 57.709 57.626 0.083 RESID 22 (R): CB 29.283 29.283 29.492 -0.209 RESID 22 (R): H 7.579 7.579 8.112 -0.533 RESID 23 (L): N 120.111 120.111 119.372 0.739 RESID 23 (L): HA 3.917 3.917 3.880 0.037 RESID 23 (L): C 180.090 180.090 178.807 1.283 RESID 23 (L): CA 57.477 57.477 57.840 -0.363 RESID 23 (L): CB 40.795 40.795 41.237 -0.442 RESID 23 (L): H 8.403 8.403 7.891 0.512 RESID 24 (E): N 117.996 117.996 116.789 1.207 RESID 24 (E): HA 4.165 4.165 4.252 -0.087 RESID 24 (E): C 177.874 177.874 179.377 -1.503 RESID 24 (E): CA 58.389 58.389 59.016 -0.627 RESID 24 (E): CB 28.608 28.608 29.831 -1.224 RESID 24 (E): H 8.400 8.400 7.527 0.873 RESID 25 (E): N 115.852 115.852 116.101 -0.249 RESID 25 (E): HA 4.301 4.301 4.217 0.084 RESID 25 (E): C 176.930 176.930 176.620 0.310 RESID 25 (E): CA 56.288 56.288 57.069 -0.781 RESID 25 (E): CB 29.205 29.205 29.684 -0.479 RESID 25 (E): H 7.410 7.410 7.760 -0.350 RESID 26 (E): N 118.759 118.759 121.024 -2.265 RESID 26 (E): HA 4.235 4.235 4.279 -0.044 RESID 26 (E): C 175.792 175.792 175.651 0.141 RESID 26 (E): CA 56.381 56.381 55.797 0.584 RESID 26 (E): CB 29.025 29.025 30.740 -1.715 RESID 26 (E): H 7.356 7.356 7.807 -0.451 RESID 27 (R): N 121.906 121.906 120.900 1.006 RESID 27 (R): HA 4.525 4.525 4.418 0.107 RESID 27 (R): CA 53.261 53.261 54.312 -1.051 RESID 27 (R): CB 31.488 31.488 29.506 1.982 RESID 27 (R): H 8.009 8.009 8.494 -0.485 RESID 28 (P): HA 4.688 4.688 4.552 0.136 RESID 28 (P): C 176.219 176.219 176.315 -0.096 RESID 28 (P): CA 62.818 62.818 63.397 -0.579 RESID 28 (P): CB 34.074 34.074 32.771 1.303 RESID 29 (S): N 117.944 117.944 110.591 7.353 RESID 29 (S): HA 4.339 4.339 4.656 -0.317 RESID 29 (S): C 174.530 174.530 172.993 1.537 RESID 29 (S): CA 60.322 60.322 58.603 1.719 RESID 29 (S): CB 63.372 63.372 64.069 -0.697 RESID 29 (S): H 8.640 8.640 7.797 0.843 RESID 30 (V): N 121.195 121.195 120.418 0.777 RESID 30 (V): HA 4.444 4.444 3.690 0.754 RESID 30 (V): C 174.884 174.884 174.696 0.188 RESID 30 (V): CA 60.616 60.616 63.178 -2.562 RESID 30 (V): CB 33.629 33.629 31.677 1.952 RESID 30 (V): H 8.336 8.336 8.022 0.314 RESID 31 (Q): N 124.366 124.366 125.019 -0.653 RESID 31 (Q): HA 4.550 4.550 4.422 0.128 RESID 31 (Q): C 174.483 174.483 175.144 -0.661 RESID 31 (Q): CA 55.362 55.362 55.667 -0.305 RESID 31 (Q): CB 29.747 29.747 29.403 0.344 RESID 31 (Q): H 8.661 8.661 8.520 0.141 RESID 32 (Y): N 119.240 119.240 119.832 -0.592 RESID 32 (Y): HA 5.773 5.773 5.471 0.302 RESID 32 (Y): C 173.869 173.869 174.639 -0.770 RESID 32 (Y): CA 55.533 55.533 55.710 -0.177 RESID 32 (Y): CB 42.044 42.044 41.794 0.249 RESID 32 (Y): H 8.098 8.098 8.167 -0.069 RESID 33 (T): N 113.095 113.095 117.340 -4.245 RESID 33 (T): HA 4.556 4.556 4.522 0.034 RESID 33 (T): C 173.095 173.095 172.880 0.215 RESID 33 (T): CA 60.711 60.711 62.168 -1.457 RESID 33 (T): CB 71.828 71.828 71.351 0.477 RESID 33 (T): H 8.741 8.741 8.373 0.368 RESID 34 (E): N 126.281 126.281 128.679 -2.398 RESID 34 (E): HA 5.520 5.520 5.216 0.304 RESID 34 (E): C 175.017 175.017 176.083 -1.066 RESID 34 (E): CA 54.673 54.673 55.481 -0.808 RESID 34 (E): CB 31.618 31.618 31.016 0.602 RESID 34 (E): H 9.205 9.205 8.793 0.412 RESID 35 (T): N 117.827 117.827 124.988 -7.161 RESID 35 (T): HA 4.713 4.713 4.641 0.072 RESID 35 (T): C 172.908 172.908 173.607 -0.699 RESID 35 (T): CA 60.514 60.514 61.423 -0.909 RESID 35 (T): CB 71.081 71.081 70.620 0.461 RESID 35 (T): H 8.866 8.866 8.546 0.320 RESID 36 (T): N 117.798 117.798 124.239 -6.441 RESID 36 (T): HA 4.980 4.980 4.390 0.590 RESID 36 (T): C 173.869 173.869 174.423 -0.554 RESID 36 (T): CA 61.482 61.482 63.315 -1.833 RESID 36 (T): CB 69.884 69.884 68.707 1.177 RESID 36 (T): H 8.454 8.454 8.674 -0.220 RESID 37 (R): N 125.152 125.152 128.238 -3.086 RESID 37 (R): HA 4.529 4.529 4.493 0.036 RESID 37 (R): C 176.085 176.085 176.136 -0.051 RESID 37 (R): CA 55.281 55.281 54.410 0.871 RESID 37 (R): CB 31.988 31.988 30.000 1.988 RESID 37 (R): H 8.450 8.450 8.402 0.048 RESID 38 (N): N 124.576 124.576 123.416 1.160 RESID 38 (N): HA 4.408 4.408 4.310 0.098 RESID 38 (N): C 175.017 175.017 175.570 -0.553 RESID 38 (N): CA 54.156 54.156 55.014 -0.858 RESID 38 (N): CB 37.252 37.252 37.566 -0.314 RESID 38 (N): H 9.581 9.581 9.019 0.562 RESID 39 (G): N 103.892 103.892 106.451 -2.559 RESID 39 (G): C 173.522 173.522 173.264 0.258 RESID 39 (G): CA 45.159 45.159 45.256 -0.097 RESID 39 (G): H 8.607 8.607 8.216 0.391 RESID 40 (R): N 120.550 120.550 123.632 -3.082 RESID 40 (R): HA 4.625 4.625 4.413 0.212 RESID 40 (R): C 175.071 175.071 175.435 -0.364 RESID 40 (R): CA 55.235 55.235 55.235 -0.000 RESID 40 (R): CB 31.466 31.466 30.392 1.074 RESID 40 (R): H 7.794 7.794 7.741 0.053 RESID 41 (R): N 124.986 124.986 126.285 -1.299 RESID 41 (R): HA 4.650 4.650 4.497 0.153 RESID 41 (R): C 175.071 175.071 175.295 -0.224 RESID 41 (R): CA 55.761 55.761 55.008 0.753 RESID 41 (R): CB 30.487 30.487 30.170 0.317 RESID 41 (R): H 8.670 8.670 8.657 0.013 RESID 42 (Q): N 121.577 121.577 122.591 -1.014 RESID 42 (Q): HA 5.292 5.292 4.854 0.438 RESID 42 (Q): C 174.163 174.163 174.385 -0.222 RESID 42 (Q): CA 53.814 53.814 53.650 0.164 RESID 42 (Q): CB 32.463 32.463 31.390 1.073 RESID 42 (Q): H 8.798 8.798 8.410 0.388 RESID 43 (L): N 125.904 125.904 124.646 1.258 RESID 43 (L): HA 5.338 5.338 4.809 0.529 RESID 43 (L): C 175.525 175.525 175.526 -0.001 RESID 43 (L): CA 53.275 53.275 53.934 -0.659 RESID 43 (L): CB 46.125 46.125 43.909 2.216 RESID 43 (L): H 9.067 9.067 8.320 0.747 RESID 44 (T): N 119.669 119.669 125.506 -5.837 RESID 44 (T): HA 5.247 5.247 4.925 0.322 RESID 44 (T): C 173.843 173.843 174.405 -0.562 RESID 44 (T): CA 61.850 61.850 63.198 -1.348 RESID 44 (T): CB 69.934 69.934 68.600 1.335 RESID 44 (T): H 8.863 8.863 8.762 0.101 RESID 45 (I): N 128.542 128.542 128.323 0.219 RESID 45 (I): HA 4.773 4.773 4.675 0.098 RESID 45 (I): C 174.323 174.323 175.273 -0.950 RESID 45 (I): CA 60.209 60.209 60.275 -0.066 RESID 45 (I): CB 41.435 41.435 40.434 1.001 RESID 45 (I): H 9.473 9.473 8.958 0.515 RESID 46 (R): N 125.510 125.510 126.575 -1.065 RESID 46 (R): HA 5.504 5.504 5.264 0.240 RESID 46 (R): C 175.231 175.231 175.167 0.064 RESID 46 (R): CA 54.470 54.470 54.965 -0.495 RESID 46 (R): CB 33.049 33.049 33.162 -0.113 RESID 46 (R): H 8.834 8.834 8.662 0.172 RESID 47 (S): N 113.644 113.644 119.050 -5.406 RESID 47 (S): HA 4.785 4.785 5.149 -0.364 RESID 47 (S): C 173.442 173.442 174.297 -0.855 RESID 47 (S): CA 57.876 57.876 57.082 0.794 RESID 47 (S): CB 65.013 65.013 65.446 -0.433 RESID 47 (S): H 8.538 8.538 8.996 -0.458 RESID 48 (N): N 124.083 124.083 120.168 3.915 RESID 48 (N): HA 5.499 5.499 5.088 0.411 RESID 48 (N): C 174.430 174.430 174.325 0.105 RESID 48 (N): CA 53.083 53.083 53.553 -0.470 RESID 48 (N): CB 39.001 39.001 40.062 -1.061 RESID 48 (N): H 8.956 8.956 8.984 -0.028 RESID 49 (D): N 121.236 121.236 118.588 2.648 RESID 49 (D): HA 4.960 4.960 4.744 0.216 RESID 49 (D): C 174.777 174.777 175.088 -0.311 RESID 49 (D): CA 52.535 52.535 52.908 -0.373 RESID 49 (D): CB 42.745 42.745 43.583 -0.838 RESID 49 (D): H 8.547 8.547 7.704 0.843 RESID 50 (K): N 128.272 128.272 121.273 6.999 RESID 50 (K): HA 2.878 2.878 3.293 -0.415 RESID 50 (K): C 177.047 177.047 177.960 -0.913 RESID 50 (K): CA 58.544 58.544 59.128 -0.584 RESID 50 (K): CB 31.967 31.967 32.402 -0.435 RESID 50 (K): H 8.684 8.684 8.175 0.509 RESID 51 (N): N 114.771 114.771 117.860 -3.089 RESID 51 (N): HA 4.287 4.287 4.385 -0.098 RESID 51 (N): C 177.928 177.928 177.173 0.755 RESID 51 (N): CA 56.083 56.083 56.135 -0.052 RESID 51 (N): CB 37.575 37.575 38.279 -0.704 RESID 51 (N): H 8.042 8.042 8.106 -0.064 RESID 52 (E): N 121.020 121.020 121.329 -0.309 RESID 52 (E): HA 4.006 4.006 4.030 -0.024 RESID 52 (E): C 177.581 177.581 178.392 -0.811 RESID 52 (E): CA 58.916 58.916 59.145 -0.229 RESID 52 (E): CB 28.434 28.434 29.720 -1.286 RESID 52 (E): H 7.609 7.609 7.669 -0.060 RESID 53 (V): N 119.048 119.048 120.225 -1.177 RESID 53 (V): HA 3.328 3.328 3.698 -0.370 RESID 53 (V): C 176.860 176.860 177.332 -0.472 RESID 53 (V): CA 66.555 66.555 65.496 1.059 RESID 53 (V): CB 30.760 30.760 31.837 -1.077 RESID 53 (V): H 7.679 7.679 7.764 -0.085 RESID 54 (D): N 118.766 118.766 119.394 -0.628 RESID 54 (D): HA 4.250 4.250 4.332 -0.082 RESID 54 (D): C 178.969 178.969 178.236 0.733 RESID 54 (D): CA 57.245 57.245 58.372 -1.127 RESID 54 (D): CB 39.258 39.258 40.440 -1.182 RESID 54 (D): H 8.153 8.153 7.974 0.179 RESID 55 (R): N 120.845 120.845 120.169 0.676 RESID 55 (R): HA 4.060 4.060 4.314 -0.254 RESID 55 (R): C 179.263 179.263 178.267 0.996 RESID 55 (R): CA 59.357 59.357 58.425 0.932 RESID 55 (R): CB 29.778 29.778 29.840 -0.062 RESID 55 (R): H 7.675 7.675 7.668 0.007 RESID 56 (I): N 121.195 121.195 118.848 2.347 RESID 56 (I): HA 3.621 3.621 3.821 -0.200 RESID 56 (I): C 177.794 177.794 177.599 0.195 RESID 56 (I): CA 64.787 64.787 64.278 0.509 RESID 56 (I): CB 37.398 37.398 38.025 -0.627 RESID 56 (I): H 8.302 8.302 7.188 1.114 RESID 57 (L): N 119.554 119.554 120.333 -0.779 RESID 57 (L): HA 3.823 3.823 3.886 -0.063 RESID 57 (L): C 178.969 178.969 178.907 0.062 RESID 57 (L): CA 58.403 58.403 58.270 0.133 RESID 57 (L): CB 41.141 41.141 41.578 -0.437 RESID 57 (L): H 8.555 8.555 8.208 0.347 RESID 58 (E): N 117.828 117.828 117.664 0.164 RESID 58 (E): HA 4.035 4.035 3.943 0.092 RESID 58 (E): C 178.515 178.515 178.615 -0.100 RESID 58 (E): CA 59.113 59.113 59.100 0.013 RESID 58 (E): CB 28.489 28.489 29.071 -0.582 RESID 58 (E): H 7.693 7.693 8.120 -0.427 RESID 59 (E): N 119.258 119.258 120.987 -1.729 RESID 59 (E): HA 4.038 4.038 4.008 0.030 RESID 59 (E): C 179.076 179.076 178.760 0.316 RESID 59 (E): CA 58.896 58.896 58.951 -0.055 RESID 59 (E): CB 28.622 28.622 29.213 -0.591 RESID 59 (E): H 7.818 7.818 7.517 0.301 RESID 60 (V): N 119.251 119.251 119.049 0.202 RESID 60 (V): HA 3.454 3.454 3.712 -0.258 RESID 60 (V): C 177.153 177.153 177.386 -0.233 RESID 60 (V): CA 66.286 66.286 65.545 0.741 RESID 60 (V): CB 31.310 31.310 31.513 -0.203 RESID 60 (V): H 8.648 8.648 7.774 0.874 RESID 61 (R): N 117.466 117.466 118.749 -1.283 RESID 61 (R): HA 4.043 4.043 4.064 -0.021 RESID 61 (R): C 177.821 177.821 178.181 -0.360 RESID 61 (R): CA 58.917 58.917 58.071 0.846 RESID 61 (R): CB 29.625 29.625 29.667 -0.042 RESID 61 (R): H 7.976 7.976 7.393 0.583 RESID 62 (R): N 115.261 115.261 117.662 -2.401 RESID 62 (R): HA 4.139 4.139 4.210 -0.071 RESID 62 (R): C 177.848 177.848 178.113 -0.265 RESID 62 (R): CA 57.864 57.864 57.693 0.171 RESID 62 (R): CB 30.623 30.623 30.015 0.608 RESID 62 (R): H 7.551 7.551 7.808 -0.257 RESID 63 (K): N 116.374 116.374 117.372 -0.998 RESID 63 (K): HA 4.371 4.371 4.334 0.037 RESID 63 (K): C 176.860 176.860 176.777 0.083 RESID 63 (K): CA 56.561 56.561 57.425 -0.864 RESID 63 (K): CB 33.477 33.477 33.773 -0.296 RESID 63 (K): H 8.019 8.019 7.707 0.312 RESID 64 (V): N 118.101 118.101 119.228 -1.127 RESID 64 (V): HA 4.564 4.564 4.689 -0.125 RESID 64 (V): CA 60.821 60.821 59.113 1.708 RESID 64 (V): CB 31.433 31.433 33.311 -1.878 RESID 64 (V): H 8.476 8.476 7.933 0.543 RESID 65 (P): HA 4.462 4.462 4.485 -0.023 RESID 65 (P): C 177.554 177.554 177.192 0.362 RESID 65 (P): CA 64.415 64.415 64.645 -0.230 RESID 65 (P): CB 31.967 31.967 32.088 -0.121 RESID 66 (N): N 114.861 114.861 116.612 -1.751 RESID 66 (N): HA 4.763 4.763 4.719 0.044 RESID 66 (N): C 175.525 175.525 174.650 0.875 RESID 66 (N): CA 53.153 53.153 52.993 0.160 RESID 66 (N): CB 38.075 38.075 37.860 0.215 RESID 66 (N): H 8.587 8.587 8.339 0.248 RESID 67 (A): N 122.886 122.886 123.596 -0.710 RESID 67 (A): HA 4.388 4.388 4.428 -0.040 RESID 67 (A): C 177.340 177.340 177.341 -0.001 RESID 67 (A): CA 52.729 52.729 52.278 0.451 RESID 67 (A): CB 18.573 18.573 19.477 -0.904 RESID 67 (A): H 7.888 7.888 7.268 0.620 RESID 68 (R): N 121.922 121.922 125.654 -3.732 RESID 68 (R): HA 4.633 4.633 4.261 0.372 RESID 68 (R): C 174.964 174.964 175.179 -0.215 RESID 68 (R): CA 55.338 55.338 55.409 -0.071 RESID 68 (R): CB 30.958 30.958 29.918 1.040 RESID 68 (R): H 8.459 8.459 8.262 0.197 RESID 69 (V): N 123.012 123.012 127.906 -4.894 RESID 69 (V): HA 5.020 5.020 4.476 0.544 RESID 69 (V): C 175.498 175.498 175.539 -0.041 RESID 69 (V): CA 61.025 61.025 62.252 -1.228 RESID 69 (V): CB 34.327 34.327 32.194 2.133 RESID 69 (V): H 8.498 8.498 8.314 0.184 RESID 70 (R): N 125.842 125.842 130.242 -4.400 RESID 70 (R): HA 4.766 4.766 4.641 0.125 RESID 70 (R): C 174.724 174.724 174.776 -0.052 RESID 70 (R): CA 55.000 55.000 54.078 0.922 RESID 70 (R): CB 32.900 32.900 31.282 1.618 RESID 70 (R): H 9.037 9.037 8.718 0.319 RESID 71 (E): N 126.956 126.956 128.017 -1.061 RESID 71 (E): HA 5.378 5.378 4.872 0.506 RESID 71 (E): C 175.098 175.098 176.094 -0.996 RESID 71 (E): CA 54.704 54.704 55.872 -1.168 RESID 71 (E): CB 30.803 30.803 30.924 -0.121 RESID 71 (E): H 9.178 9.178 8.756 0.422 RESID 72 (T): N 117.998 117.998 119.264 -1.266 RESID 72 (T): HA 4.670 4.670 4.771 -0.101 RESID 72 (T): C 172.561 172.561 174.062 -1.501 RESID 72 (T): CA 60.856 60.856 61.060 -0.204 RESID 72 (T): CB 71.578 71.578 70.784 0.794 RESID 72 (T): H 9.028 9.028 9.076 -0.048 RESID 73 (E): N 123.883 123.883 126.620 -2.737 RESID 73 (E): HA 4.550 4.550 4.886 -0.336 RESID 73 (E): C 176.432 176.432 176.328 0.104 RESID 73 (E): CA 55.219 55.219 55.434 -0.215 RESID 73 (E): CB 30.529 30.529 31.530 -1.001 RESID 73 (E): H 8.549 8.549 8.708 -0.159 RESID 74 (T): N 117.513 117.513 115.729 1.784 RESID 74 (T): HA 4.309 4.309 4.468 -0.159 RESID 74 (T): C 174.911 174.911 174.116 0.795 RESID 74 (T): CA 61.789 61.789 61.631 0.158 RESID 74 (T): CB 69.590 69.590 68.919 0.671 RESID 74 (T): H 8.427 8.427 8.431 -0.004 RESID 75 (G): N 111.048 111.048 110.591 0.457 RESID 75 (G): C 174.270 174.270 174.038 0.232 RESID 75 (G): CA 45.142 45.142 45.605 -0.464 RESID 75 (G): H 8.400 8.400 8.111 0.289 RESID 76 (S): N 115.611 115.611 120.107 -4.496 RESID 76 (S): HA 4.369 4.369 4.632 -0.263 RESID 76 (S): C 174.831 174.831 173.837 0.994 RESID 76 (S): CA 58.402 58.402 58.346 0.056 RESID 76 (S): CB 63.701 63.701 64.050 -0.349 RESID 76 (S): H 8.249 8.249 8.152 0.097 RESID 77 (L): N 123.994 123.994 124.270 -0.276 RESID 77 (L): HA 4.281 4.281 4.487 -0.206 RESID 77 (L): C 177.314 177.314 175.767 1.547 RESID 77 (L): CA 55.022 55.022 54.410 0.612 RESID 77 (L): CB 41.943 41.943 41.586 0.357 RESID 77 (L): H 8.310 8.310 7.776 0.534 RESID 78 (E): N 120.798 120.798 121.781 -0.983 RESID 78 (E): HA 4.150 4.150 4.545 -0.395 RESID 78 (E): C 176.192 176.192 176.232 -0.040 RESID 78 (E): CA 56.511 56.511 55.130 1.381 RESID 78 (E): CB 29.801 29.801 31.096 -1.296 RESID 78 (E): H 8.202 8.202 8.281 -0.079 RESID 79 (H): N 118.993 118.993 121.063 -2.070 RESID 79 (H): HA 4.650 4.650 4.645 0.005 RESID 79 (H): C 174.163 174.163 175.379 -1.216 RESID 79 (H): CA 55.352 55.352 55.894 -0.542 RESID 79 (H): CB 28.694 28.694 30.571 -1.877 RESID 79 (H): H 8.492 8.492 8.409 0.083 RESID 80 (H): N 119.027 119.027 119.936 -0.909 RESID 80 (H): HA 4.652 4.652 4.677 -0.025 RESID 80 (H): C 174.136 174.136 175.319 -1.183 RESID 80 (H): CA 55.057 55.057 55.127 -0.070 RESID 80 (H): CB 28.548 28.548 30.815 -2.267 RESID 80 (H): H 8.545 8.545 8.621 -0.076 RESID 81 (H): N 119.621 119.621 118.827 0.794 RESID 81 (H): HA 4.671 4.671 4.940 -0.269 RESID 81 (H): C 174.163 174.163 174.393 -0.230 RESID 81 (H): CA 55.163 55.163 55.442 -0.279 RESID 81 (H): CB 28.669 28.669 31.878 -3.209 RESID 81 (H): H 8.665 8.665 9.013 -0.348 RESID 82 (H): N 120.375 120.375 115.901 4.474 RESID 82 (H): HA 4.687 4.687 4.958 -0.271 RESID 82 (H): C 173.896 173.896 173.406 0.490 RESID 82 (H): CA 55.182 55.182 55.174 0.008 RESID 82 (H): CB 28.792 28.792 31.526 -2.734 RESID 82 (H): H 8.703 8.703 8.854 -0.151 RESID 83 (H): N 120.673 120.673 116.782 3.891 RESID 83 (H): HA 4.680 4.680 4.692 -0.012 RESID 83 (H): C 173.442 173.442 174.641 -1.199 RESID 83 (H): CA 55.314 55.314 54.997 0.317 RESID 83 (H): CB 28.703 28.703 31.437 -2.734 RESID 83 (H): H 8.597 8.597 9.190 -0.593 N HA C CA CB H RESID 3 (Q): -4.348 0.697 -1.486 0.408 1.038 0.055 RESID 4 (W): -2.292 0.242 0.161 1.793 1.734 0.609 RESID 5 (Q): -3.863 -0.063 0.358 0.098 -0.147 0.487 RESID 6 (I): -2.913 0.087 -1.014 -0.275 -0.018 0.716 RESID 7 (K): 1.904 0.368 -0.307 -0.286 0.663 0.413 RESID 8 (I): -2.982 0.258 -1.192 -0.504 2.740 0.627 RESID 9 (Y): -4.761 0.170 0.119 -0.242 1.583 -0.171 RESID 10 (S): -1.831 -0.198 -0.313 1.293 -0.686 0.088 RESID 11 (E): 2.345 0.494 -1.337 -0.679 -0.037 0.202 RESID 12 (N): -4.267 0.165 ----- 1.396 1.512 -0.172 RESID 13 (E): ----- 0.375 ----- -1.269 -0.880 ----- RESID 14 (R): ----- -0.023 ----- -0.376 1.574 ----- RESID 15 (E): ----- -0.040 -0.877 -0.533 0.229 -0.890 RESID 16 (F): -1.378 -0.070 -0.786 -0.202 -0.605 -0.212 RESID 17 (R): -1.555 -0.086 0.308 0.830 -0.029 -0.445 RESID 18 (E): -1.783 -0.105 -0.175 -0.228 -0.639 0.038 RESID 19 (L): 1.207 -0.018 -1.089 0.232 0.352 0.613 RESID 20 (I): 0.173 0.183 -0.487 -0.451 -0.449 0.668 RESID 21 (E): -1.620 -0.230 -0.579 -0.034 -1.127 -0.245 RESID 22 (R): -1.265 -0.091 0.754 0.083 -0.209 -0.533 RESID 23 (L): 0.739 0.037 1.283 -0.363 -0.442 0.512 RESID 24 (E): 1.207 -0.087 -1.503 -0.627 -1.224 0.873 RESID 25 (E): -0.249 0.084 0.310 -0.781 -0.479 -0.350 RESID 26 (E): -2.265 -0.044 0.141 0.584 -1.715 -0.451 RESID 27 (R): 1.006 0.107 ----- -1.051 1.982 -0.485 RESID 28 (P): ----- 0.136 -0.096 -0.579 1.303 ----- RESID 29 (S): 7.353 -0.317 1.537 1.719 -0.697 0.843 RESID 30 (V): 0.777 0.754 0.188 -2.562 1.952 0.314 RESID 31 (Q): -0.653 0.128 -0.661 -0.305 0.344 0.141 RESID 32 (Y): -0.592 0.302 -0.770 -0.177 0.249 -0.069 RESID 33 (T): -4.245 0.034 0.215 -1.457 0.477 0.368 RESID 34 (E): -2.398 0.304 -1.066 -0.808 0.602 0.412 RESID 35 (T): -7.161 0.072 -0.699 -0.909 0.461 0.320 RESID 36 (T): -6.441 0.590 -0.554 -1.833 1.177 -0.220 RESID 37 (R): -3.086 0.036 -0.051 0.871 1.988 0.048 RESID 38 (N): 1.160 0.098 -0.553 -0.858 -0.314 0.562 RESID 39 (G): -2.559 ----- 0.258 -0.097 ----- 0.391 RESID 40 (R): -3.082 0.212 -0.364 -0.000 1.074 0.053 RESID 41 (R): -1.299 0.153 -0.224 0.753 0.317 0.013 RESID 42 (Q): -1.014 0.438 -0.222 0.164 1.073 0.388 RESID 43 (L): 1.258 0.529 -0.001 -0.659 2.216 0.747 RESID 44 (T): -5.837 0.322 -0.562 -1.348 1.335 0.101 RESID 45 (I): 0.219 0.098 -0.950 -0.066 1.001 0.515 RESID 46 (R): -1.065 0.240 0.064 -0.495 -0.113 0.172 RESID 47 (S): -5.406 -0.364 -0.855 0.794 -0.433 -0.458 RESID 48 (N): 3.915 0.411 0.105 -0.470 -1.061 -0.028 RESID 49 (D): 2.648 0.216 -0.311 -0.373 -0.838 0.843 RESID 50 (K): 6.999 -0.415 -0.913 -0.584 -0.435 0.509 RESID 51 (N): -3.089 -0.098 0.755 -0.052 -0.704 -0.064 RESID 52 (E): -0.309 -0.024 -0.811 -0.229 -1.286 -0.060 RESID 53 (V): -1.177 -0.370 -0.472 1.059 -1.077 -0.085 RESID 54 (D): -0.628 -0.082 0.733 -1.127 -1.182 0.179 RESID 55 (R): 0.676 -0.254 0.996 0.932 -0.062 0.007 RESID 56 (I): 2.347 -0.200 0.195 0.509 -0.627 1.114 RESID 57 (L): -0.779 -0.063 0.062 0.133 -0.437 0.347 RESID 58 (E): 0.164 0.092 -0.100 0.013 -0.582 -0.427 RESID 59 (E): -1.729 0.030 0.316 -0.055 -0.591 0.301 RESID 60 (V): 0.202 -0.258 -0.233 0.741 -0.203 0.874 RESID 61 (R): -1.283 -0.021 -0.360 0.846 -0.042 0.583 RESID 62 (R): -2.401 -0.071 -0.265 0.171 0.608 -0.257 RESID 63 (K): -0.998 0.037 0.083 -0.864 -0.296 0.312 RESID 64 (V): -1.127 -0.125 ----- 1.708 -1.878 0.543 RESID 65 (P): ----- -0.023 0.362 -0.230 -0.121 ----- RESID 66 (N): -1.751 0.044 0.875 0.160 0.215 0.248 RESID 67 (A): -0.710 -0.040 -0.001 0.451 -0.904 0.620 RESID 68 (R): -3.732 0.372 -0.215 -0.071 1.040 0.197 RESID 69 (V): -4.894 0.544 -0.041 -1.228 2.133 0.184 RESID 70 (R): -4.400 0.125 -0.052 0.922 1.618 0.319 RESID 71 (E): -1.061 0.506 -0.996 -1.168 -0.121 0.422 RESID 72 (T): -1.266 -0.101 -1.501 -0.204 0.794 -0.048 RESID 73 (E): -2.737 -0.336 0.104 -0.215 -1.001 -0.159 RESID 74 (T): 1.784 -0.159 0.795 0.158 0.671 -0.004 RESID 75 (G): 0.457 ----- 0.232 -0.464 ----- 0.289 RESID 76 (S): -4.496 -0.263 0.994 0.056 -0.349 0.097 RESID 77 (L): -0.276 -0.206 1.547 0.612 0.357 0.534 RESID 78 (E): -0.983 -0.395 -0.040 1.381 -1.296 -0.079 RESID 79 (H): -2.070 0.005 -1.216 -0.542 -1.877 0.083 RESID 80 (H): -0.909 -0.025 -1.183 -0.070 -2.267 -0.076 RESID 81 (H): 0.794 -0.269 -0.230 -0.279 -3.209 -0.348 RESID 82 (H): 4.474 -0.271 0.490 0.008 -2.734 -0.151 RESID 83 (H): 3.891 -0.012 -1.199 0.317 -2.734 -0.593 DATA CS_STAT_INFO N RMS: 2.896 ppm Count: 76 Average Difference: 1.017 +/- 2.730 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 79 Average Difference: -0.054 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 77 Average Difference: 0.248 +/- 0.855 ppm DATA CS_STAT_INFO CA RMS: 0.814 ppm Count: 82 Average Difference: 0.105 +/- 0.813 ppm DATA CS_STAT_INFO CB RMS: 1.199 ppm Count: 79 Average Difference: 0.022 +/- 1.207 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 77 Average Difference: -0.166 +/- 0.403 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): C 168.636 168.636 172.858 -4.222 RESID 2 (G): CA 42.933 42.933 44.582 -1.649 RESID 3 (Q): N 118.136 118.136 120.133 -1.997 RESID 3 (Q): HA 4.603 4.603 4.071 0.532 RESID 3 (Q): C 173.682 173.682 175.386 -1.704 RESID 3 (Q): CA 55.895 55.895 55.508 0.387 RESID 3 (Q): CB 31.096 31.096 30.387 0.709 RESID 3 (Q): H 7.989 7.989 7.931 0.058 RESID 4 (W): N 124.214 124.214 125.163 -0.949 RESID 4 (W): HA 5.145 5.145 4.893 0.252 RESID 4 (W): C 175.151 175.151 175.188 -0.037 RESID 4 (W): CA 58.000 58.000 56.172 1.828 RESID 4 (W): CB 32.615 32.615 30.727 1.888 RESID 4 (W): H 8.964 8.964 8.553 0.411 RESID 5 (Q): N 120.419 120.419 124.089 -3.670 RESID 5 (Q): HA 5.576 5.576 5.629 -0.053 RESID 5 (Q): C 174.670 174.670 174.325 0.345 RESID 5 (Q): CA 53.964 53.964 53.848 0.116 RESID 5 (Q): CB 32.615 32.615 32.771 -0.156 RESID 5 (Q): H 9.100 9.100 8.758 0.342 RESID 6 (I): N 123.595 123.595 129.178 -5.583 RESID 6 (I): HA 4.873 4.873 4.843 0.030 RESID 6 (I): C 174.190 174.190 175.106 -0.916 RESID 6 (I): CA 59.648 59.648 60.186 -0.538 RESID 6 (I): CB 41.291 41.291 39.629 1.662 RESID 6 (I): H 9.324 9.324 8.652 0.672 RESID 7 (K): N 126.672 126.672 128.468 -1.796 RESID 7 (K): HA 5.344 5.344 4.826 0.518 RESID 7 (K): C 175.017 175.017 175.590 -0.573 RESID 7 (K): CA 54.964 54.964 55.013 -0.049 RESID 7 (K): CB 35.036 35.036 33.224 1.812 RESID 7 (K): H 8.856 8.856 8.634 0.222 RESID 8 (I): N 122.466 122.466 125.799 -3.333 RESID 8 (I): HA 4.910 4.910 4.231 0.679 RESID 8 (I): C 174.430 174.430 175.204 -0.774 RESID 8 (I): CA 59.979 59.979 60.621 -0.642 RESID 8 (I): CB 41.386 41.386 38.071 3.315 RESID 8 (I): H 8.934 8.934 8.211 0.723 RESID 9 (Y): N 125.263 125.263 129.088 -3.825 RESID 9 (Y): HA 5.275 5.275 4.699 0.576 RESID 9 (Y): C 175.390 175.390 175.014 0.376 RESID 9 (Y): CA 56.600 56.600 58.180 -1.580 RESID 9 (Y): CB 40.120 40.120 38.198 1.922 RESID 9 (Y): H 9.000 9.000 8.446 0.554 RESID 10 (S): N 115.822 115.822 117.170 -1.348 RESID 10 (S): HA 4.636 4.636 5.080 -0.444 RESID 10 (S): C 174.083 174.083 173.516 0.567 RESID 10 (S): CA 57.986 57.986 55.743 2.243 RESID 10 (S): CB 64.962 64.962 66.022 -1.060 RESID 10 (S): H 8.206 8.206 8.719 -0.513 RESID 11 (E): N 123.684 123.684 120.964 2.720 RESID 11 (E): HA 4.461 4.461 4.545 -0.084 RESID 11 (E): C 175.284 175.284 174.955 0.329 RESID 11 (E): CA 56.717 56.717 55.769 0.948 RESID 11 (E): CB 29.811 29.811 31.050 -1.239 RESID 11 (E): H 8.812 8.812 8.918 -0.106 RESID 12 (N): N 115.576 115.576 119.417 -3.841 RESID 12 (N): HA 4.791 4.791 4.948 -0.157 RESID 12 (N): CA 55.000 55.000 51.783 3.217 RESID 12 (N): CB 39.441 39.441 40.214 -0.773 RESID 12 (N): H 8.075 8.075 7.676 0.399 RESID 13 (E): HA 4.253 4.253 3.996 0.257 RESID 13 (E): CA 59.000 59.000 59.452 -0.452 RESID 13 (E): CB 29.000 29.000 29.159 -0.159 RESID 14 (R): HA 4.028 4.028 4.074 -0.046 RESID 14 (R): CA 59.237 59.237 59.029 0.208 RESID 14 (R): CB 31.000 31.000 30.081 0.919 RESID 15 (E): HA 4.048 4.048 4.036 0.012 RESID 15 (E): C 178.355 178.355 178.785 -0.430 RESID 15 (E): CA 59.348 59.348 59.229 0.119 RESID 15 (E): CB 29.169 29.169 29.478 -0.309 RESID 15 (E): H 7.705 7.705 7.912 -0.207 RESID 16 (F): N 119.437 119.437 120.084 -0.647 RESID 16 (F): HA 4.254 4.254 4.206 0.048 RESID 16 (F): C 176.726 176.726 177.391 -0.665 RESID 16 (F): CA 60.663 60.663 61.402 -0.739 RESID 16 (F): CB 38.889 38.889 39.386 -0.497 RESID 16 (F): H 8.053 8.053 7.950 0.103 RESID 17 (R): N 117.585 117.585 118.892 -1.307 RESID 17 (R): HA 3.853 3.853 3.842 0.011 RESID 17 (R): C 179.156 179.156 178.393 0.763 RESID 17 (R): CA 59.149 59.149 59.566 -0.417 RESID 17 (R): CB 29.334 29.334 29.967 -0.633 RESID 17 (R): H 8.247 8.247 7.904 0.343 RESID 18 (E): N 118.621 118.621 119.792 -1.171 RESID 18 (E): HA 4.018 4.018 3.966 0.052 RESID 18 (E): C 178.809 178.809 178.848 -0.039 RESID 18 (E): CA 59.149 59.149 59.435 -0.287 RESID 18 (E): CB 28.737 28.737 29.025 -0.288 RESID 18 (E): H 8.031 8.031 7.867 0.164 RESID 19 (L): N 121.020 121.020 119.529 1.491 RESID 19 (L): HA 3.883 3.883 3.895 -0.012 RESID 19 (L): C 177.874 177.874 178.917 -1.043 RESID 19 (L): CA 57.939 57.939 57.371 0.568 RESID 19 (L): CB 41.139 41.139 40.831 0.308 RESID 19 (L): H 7.986 7.986 7.381 0.605 RESID 20 (I): N 118.908 118.908 118.653 0.255 RESID 20 (I): HA 3.083 3.083 2.885 0.198 RESID 20 (I): C 177.447 177.447 178.016 -0.569 RESID 20 (I): CA 64.891 64.891 65.162 -0.271 RESID 20 (I): CB 36.866 36.866 37.169 -0.303 RESID 20 (I): H 8.007 8.007 7.115 0.892 RESID 21 (E): N 117.787 117.787 118.023 -0.236 RESID 21 (E): HA 3.933 3.933 3.985 -0.052 RESID 21 (E): C 178.969 178.969 179.392 -0.423 RESID 21 (E): CA 59.098 59.098 58.814 0.284 RESID 21 (E): CB 28.250 28.250 28.977 -0.727 RESID 21 (E): H 7.747 7.747 8.129 -0.382 RESID 22 (R): N 117.258 117.258 118.714 -1.456 RESID 22 (R): HA 4.125 4.125 4.122 0.003 RESID 22 (R): C 179.556 179.556 179.055 0.501 RESID 22 (R): CA 57.709 57.709 57.199 0.510 RESID 22 (R): CB 29.283 29.283 29.646 -0.363 RESID 22 (R): H 7.579 7.579 7.633 -0.054 RESID 23 (L): N 120.111 120.111 120.075 0.036 RESID 23 (L): HA 3.917 3.917 3.944 -0.027 RESID 23 (L): C 180.090 180.090 178.377 1.713 RESID 23 (L): CA 57.477 57.477 57.587 -0.109 RESID 23 (L): CB 40.795 40.795 40.983 -0.188 RESID 23 (L): H 8.403 8.403 8.107 0.296 RESID 24 (E): N 117.996 117.996 116.637 1.359 RESID 24 (E): HA 4.165 4.165 4.148 0.017 RESID 24 (E): C 177.874 177.874 177.772 0.102 RESID 24 (E): CA 58.389 58.389 58.927 -0.538 RESID 24 (E): CB 28.608 28.608 29.538 -0.930 RESID 24 (E): H 8.400 8.400 7.794 0.606 RESID 25 (E): N 115.852 115.852 114.120 1.732 RESID 25 (E): HA 4.301 4.301 4.373 -0.072 RESID 25 (E): C 176.930 176.930 175.903 1.027 RESID 25 (E): CA 56.288 56.288 55.586 0.702 RESID 25 (E): CB 29.205 29.205 29.741 -0.536 RESID 25 (E): H 7.410 7.410 7.593 -0.183 RESID 26 (E): N 118.759 118.759 121.205 -2.446 RESID 26 (E): HA 4.235 4.235 4.365 -0.131 RESID 26 (E): C 175.792 175.792 175.788 0.004 RESID 26 (E): CA 56.381 56.381 55.945 0.436 RESID 26 (E): CB 29.025 29.025 30.726 -1.701 RESID 26 (E): H 7.356 7.356 7.403 -0.047 RESID 27 (R): N 121.906 121.906 122.256 -0.350 RESID 27 (R): HA 4.525 4.525 4.567 -0.042 RESID 27 (R): CA 53.261 53.261 54.125 -0.864 RESID 27 (R): CB 31.488 31.488 29.632 1.856 RESID 27 (R): H 8.009 8.009 8.483 -0.474 RESID 28 (P): HA 4.688 4.688 4.452 0.236 RESID 28 (P): C 176.219 176.219 176.965 -0.746 RESID 28 (P): CA 62.818 62.818 63.498 -0.680 RESID 28 (P): CB 34.074 34.074 32.301 1.773 RESID 29 (S): N 117.944 117.944 113.348 4.596 RESID 29 (S): HA 4.339 4.339 4.538 -0.199 RESID 29 (S): C 174.530 174.530 173.447 1.083 RESID 29 (S): CA 60.322 60.322 58.631 1.691 RESID 29 (S): CB 63.372 63.372 64.146 -0.774 RESID 29 (S): H 8.640 8.640 7.964 0.676 RESID 30 (V): N 121.195 121.195 127.381 -6.186 RESID 30 (V): HA 4.444 4.444 4.095 0.349 RESID 30 (V): C 174.884 174.884 175.951 -1.067 RESID 30 (V): CA 60.616 60.616 62.953 -2.337 RESID 30 (V): CB 33.629 33.629 32.272 1.357 RESID 30 (V): H 8.336 8.336 8.531 -0.195 RESID 31 (Q): N 124.366 124.366 128.533 -4.167 RESID 31 (Q): HA 4.550 4.550 4.356 0.194 RESID 31 (Q): C 174.483 174.483 174.758 -0.275 RESID 31 (Q): CA 55.362 55.362 55.689 -0.327 RESID 31 (Q): CB 29.747 29.747 28.109 1.638 RESID 31 (Q): H 8.661 8.661 8.963 -0.302 RESID 32 (Y): N 119.240 119.240 120.085 -0.845 RESID 32 (Y): HA 5.773 5.773 5.943 -0.170 RESID 32 (Y): C 173.869 173.869 174.783 -0.914 RESID 32 (Y): CA 55.533 55.533 54.849 0.684 RESID 32 (Y): CB 42.044 42.044 41.531 0.513 RESID 32 (Y): H 8.098 8.098 7.887 0.211 RESID 33 (T): N 113.095 113.095 116.114 -3.019 RESID 33 (T): HA 4.556 4.556 4.487 0.069 RESID 33 (T): C 173.095 173.095 172.511 0.584 RESID 33 (T): CA 60.711 60.711 61.642 -0.931 RESID 33 (T): CB 71.828 71.828 71.564 0.264 RESID 33 (T): H 8.741 8.741 8.813 -0.072 RESID 34 (E): N 126.281 126.281 127.040 -0.759 RESID 34 (E): HA 5.520 5.520 4.914 0.606 RESID 34 (E): C 175.017 175.017 176.402 -1.385 RESID 34 (E): CA 54.673 54.673 55.908 -1.235 RESID 34 (E): CB 31.618 31.618 30.711 0.907 RESID 34 (E): H 9.205 9.205 8.789 0.416 RESID 35 (T): N 117.827 117.827 125.841 -8.014 RESID 35 (T): HA 4.713 4.713 4.666 0.047 RESID 35 (T): C 172.908 172.908 173.486 -0.578 RESID 35 (T): CA 60.514 60.514 61.919 -1.405 RESID 35 (T): CB 71.081 71.081 70.207 0.874 RESID 35 (T): H 8.866 8.866 8.908 -0.042 RESID 36 (T): N 117.798 117.798 124.800 -7.002 RESID 36 (T): HA 4.980 4.980 4.633 0.347 RESID 36 (T): C 173.869 173.869 173.857 0.012 RESID 36 (T): CA 61.482 61.482 62.636 -1.154 RESID 36 (T): CB 69.884 69.884 69.298 0.586 RESID 36 (T): H 8.454 8.454 8.814 -0.360 RESID 37 (R): N 125.152 125.152 127.588 -2.436 RESID 37 (R): HA 4.529 4.529 4.512 0.017 RESID 37 (R): C 176.085 176.085 175.605 0.480 RESID 37 (R): CA 55.281 55.281 53.896 1.385 RESID 37 (R): CB 31.988 31.988 30.252 1.736 RESID 37 (R): H 8.450 8.450 8.682 -0.232 RESID 38 (N): N 124.576 124.576 123.850 0.726 RESID 38 (N): HA 4.408 4.408 4.376 0.032 RESID 38 (N): C 175.017 175.017 175.048 -0.031 RESID 38 (N): CA 54.156 54.156 53.900 0.256 RESID 38 (N): CB 37.252 37.252 38.106 -0.854 RESID 38 (N): H 9.581 9.581 9.183 0.398 RESID 39 (G): N 103.892 103.892 103.846 0.046 RESID 39 (G): C 173.522 173.522 174.029 -0.507 RESID 39 (G): CA 45.159 45.159 44.818 0.341 RESID 39 (G): H 8.607 8.607 8.126 0.481 RESID 40 (R): N 120.550 120.550 124.010 -3.460 RESID 40 (R): HA 4.625 4.625 4.378 0.247 RESID 40 (R): C 175.071 175.071 175.651 -0.580 RESID 40 (R): CA 55.235 55.235 55.766 -0.531 RESID 40 (R): CB 31.466 31.466 30.605 0.862 RESID 40 (R): H 7.794 7.794 7.805 -0.011 RESID 41 (R): N 124.986 124.986 126.012 -1.026 RESID 41 (R): HA 4.650 4.650 4.418 0.232 RESID 41 (R): C 175.071 175.071 175.181 -0.110 RESID 41 (R): CA 55.761 55.761 54.279 1.482 RESID 41 (R): CB 30.487 30.487 28.913 1.573 RESID 41 (R): H 8.670 8.670 8.163 0.507 RESID 42 (Q): N 121.577 121.577 122.978 -1.401 RESID 42 (Q): HA 5.292 5.292 5.292 0.000 RESID 42 (Q): C 174.163 174.163 174.139 0.024 RESID 42 (Q): CA 53.814 53.814 53.460 0.354 RESID 42 (Q): CB 32.463 32.463 31.596 0.868 RESID 42 (Q): H 8.798 8.798 8.864 -0.066 RESID 43 (L): N 125.904 125.904 127.170 -1.266 RESID 43 (L): HA 5.338 5.338 5.125 0.213 RESID 43 (L): C 175.525 175.525 176.346 -0.821 RESID 43 (L): CA 53.275 53.275 53.521 -0.246 RESID 43 (L): CB 46.125 46.125 43.604 2.521 RESID 43 (L): H 9.067 9.067 8.535 0.532 RESID 44 (T): N 119.669 119.669 125.789 -6.120 RESID 44 (T): HA 5.247 5.247 4.604 0.643 RESID 44 (T): C 173.843 173.843 173.872 -0.029 RESID 44 (T): CA 61.850 61.850 63.281 -1.431 RESID 44 (T): CB 69.934 69.934 68.195 1.739 RESID 44 (T): H 8.863 8.863 9.088 -0.225 RESID 45 (I): N 128.542 128.542 129.438 -0.896 RESID 45 (I): HA 4.773 4.773 4.575 0.198 RESID 45 (I): C 174.323 174.323 174.687 -0.364 RESID 45 (I): CA 60.209 60.209 60.633 -0.424 RESID 45 (I): CB 41.435 41.435 38.213 3.222 RESID 45 (I): H 9.473 9.473 9.006 0.467 RESID 46 (R): N 125.510 125.510 128.793 -3.283 RESID 46 (R): HA 5.504 5.504 4.941 0.563 RESID 46 (R): C 175.231 175.231 174.856 0.375 RESID 46 (R): CA 54.470 54.470 55.328 -0.858 RESID 46 (R): CB 33.049 33.049 31.681 1.368 RESID 46 (R): H 8.834 8.834 8.708 0.126 RESID 47 (S): N 113.644 113.644 116.541 -2.897 RESID 47 (S): HA 4.785 4.785 5.165 -0.380 RESID 47 (S): C 173.442 173.442 173.773 -0.331 RESID 47 (S): CA 57.876 57.876 56.160 1.716 RESID 47 (S): CB 65.013 65.013 66.113 -1.100 RESID 47 (S): H 8.538 8.538 8.655 -0.117 RESID 48 (N): N 124.083 124.083 123.731 0.352 RESID 48 (N): HA 5.499 5.499 5.279 0.220 RESID 48 (N): C 174.430 174.430 174.275 0.155 RESID 48 (N): CA 53.083 53.083 53.209 -0.126 RESID 48 (N): CB 39.001 39.001 40.371 -1.370 RESID 48 (N): H 8.956 8.956 8.875 0.081 RESID 49 (D): N 121.236 121.236 118.801 2.435 RESID 49 (D): HA 4.960 4.960 4.656 0.304 RESID 49 (D): C 174.777 174.777 175.122 -0.345 RESID 49 (D): CA 52.535 52.535 52.841 -0.306 RESID 49 (D): CB 42.745 42.745 42.973 -0.228 RESID 49 (D): H 8.547 8.547 7.709 0.838 RESID 50 (K): N 128.272 128.272 122.750 5.522 RESID 50 (K): HA 2.878 2.878 3.313 -0.435 RESID 50 (K): C 177.047 177.047 178.327 -1.280 RESID 50 (K): CA 58.544 58.544 59.228 -0.684 RESID 50 (K): CB 31.967 31.967 32.314 -0.347 RESID 50 (K): H 8.684 8.684 8.176 0.508 RESID 51 (N): N 114.771 114.771 117.238 -2.467 RESID 51 (N): HA 4.287 4.287 4.347 -0.060 RESID 51 (N): C 177.928 177.928 177.139 0.789 RESID 51 (N): CA 56.083 56.083 56.167 -0.084 RESID 51 (N): CB 37.575 37.575 38.351 -0.776 RESID 51 (N): H 8.042 8.042 8.058 -0.016 RESID 52 (E): N 121.020 121.020 121.590 -0.570 RESID 52 (E): HA 4.006 4.006 3.941 0.065 RESID 52 (E): C 177.581 177.581 178.526 -0.945 RESID 52 (E): CA 58.916 58.916 59.225 -0.309 RESID 52 (E): CB 28.434 28.434 29.817 -1.383 RESID 52 (E): H 7.609 7.609 7.753 -0.144 RESID 53 (V): N 119.048 119.048 118.458 0.590 RESID 53 (V): HA 3.328 3.328 3.753 -0.425 RESID 53 (V): C 176.860 176.860 177.286 -0.426 RESID 53 (V): CA 66.555 66.555 65.541 1.014 RESID 53 (V): CB 30.760 30.760 32.158 -1.398 RESID 53 (V): H 7.679 7.679 7.471 0.208 RESID 54 (D): N 118.766 118.766 119.150 -0.384 RESID 54 (D): HA 4.250 4.250 4.317 -0.067 RESID 54 (D): C 178.969 178.969 178.094 0.875 RESID 54 (D): CA 57.245 57.245 57.215 0.030 RESID 54 (D): CB 39.258 39.258 40.816 -1.558 RESID 54 (D): H 8.153 8.153 8.042 0.111 RESID 55 (R): N 120.845 120.845 119.116 1.729 RESID 55 (R): HA 4.060 4.060 4.122 -0.062 RESID 55 (R): C 179.263 179.263 178.675 0.588 RESID 55 (R): CA 59.357 59.357 58.517 0.840 RESID 55 (R): CB 29.778 29.778 29.941 -0.163 RESID 55 (R): H 7.675 7.675 7.698 -0.023 RESID 56 (I): N 121.195 121.195 118.771 2.424 RESID 56 (I): HA 3.621 3.621 3.861 -0.240 RESID 56 (I): C 177.794 177.794 177.810 -0.016 RESID 56 (I): CA 64.787 64.787 63.879 0.908 RESID 56 (I): CB 37.398 37.398 37.805 -0.407 RESID 56 (I): H 8.302 8.302 7.333 0.969 RESID 57 (L): N 119.554 119.554 121.609 -2.055 RESID 57 (L): HA 3.823 3.823 3.927 -0.104 RESID 57 (L): C 178.969 178.969 178.523 0.446 RESID 57 (L): CA 58.403 58.403 58.273 0.130 RESID 57 (L): CB 41.141 41.141 41.895 -0.754 RESID 57 (L): H 8.555 8.555 7.777 0.778 RESID 58 (E): N 117.828 117.828 117.285 0.543 RESID 58 (E): HA 4.035 4.035 4.015 0.020 RESID 58 (E): C 178.515 178.515 177.677 0.838 RESID 58 (E): CA 59.113 59.113 59.028 0.085 RESID 58 (E): CB 28.489 28.489 29.227 -0.738 RESID 58 (E): H 7.693 7.693 7.873 -0.180 RESID 59 (E): N 119.258 119.258 119.370 -0.112 RESID 59 (E): HA 4.038 4.038 4.217 -0.179 RESID 59 (E): C 179.076 179.076 178.455 0.621 RESID 59 (E): CA 58.896 58.896 57.612 1.284 RESID 59 (E): CB 28.622 28.622 30.493 -1.871 RESID 59 (E): H 7.818 7.818 7.476 0.342 RESID 60 (V): N 119.251 119.251 120.565 -1.314 RESID 60 (V): HA 3.454 3.454 3.706 -0.252 RESID 60 (V): C 177.153 177.153 177.573 -0.420 RESID 60 (V): CA 66.286 66.286 65.567 0.719 RESID 60 (V): CB 31.310 31.310 31.652 -0.342 RESID 60 (V): H 8.648 8.648 8.355 0.293 RESID 61 (R): N 117.466 117.466 116.897 0.569 RESID 61 (R): HA 4.043 4.043 4.157 -0.114 RESID 61 (R): C 177.821 177.821 178.284 -0.463 RESID 61 (R): CA 58.917 58.917 57.993 0.924 RESID 61 (R): CB 29.625 29.625 29.356 0.269 RESID 61 (R): H 7.976 7.976 7.797 0.179 RESID 62 (R): N 115.261 115.261 118.110 -2.849 RESID 62 (R): HA 4.139 4.139 4.311 -0.172 RESID 62 (R): C 177.848 177.848 178.177 -0.329 RESID 62 (R): CA 57.864 57.864 57.164 0.700 RESID 62 (R): CB 30.623 30.623 29.918 0.706 RESID 62 (R): H 7.551 7.551 7.439 0.112 RESID 63 (K): N 116.374 116.374 119.251 -2.877 RESID 63 (K): HA 4.371 4.371 4.195 0.176 RESID 63 (K): C 176.860 176.860 176.182 0.678 RESID 63 (K): CA 56.561 56.561 57.761 -1.200 RESID 63 (K): CB 33.477 33.477 33.608 -0.130 RESID 63 (K): H 8.019 8.019 8.164 -0.145 RESID 64 (V): N 118.101 118.101 117.332 0.769 RESID 64 (V): HA 4.564 4.564 4.665 -0.101 RESID 64 (V): CA 60.821 60.821 58.035 2.786 RESID 64 (V): CB 31.433 31.433 33.820 -2.387 RESID 64 (V): H 8.476 8.476 7.608 0.868 RESID 65 (P): HA 4.462 4.462 4.568 -0.106 RESID 65 (P): C 177.554 177.554 176.678 0.876 RESID 65 (P): CA 64.415 64.415 64.164 0.251 RESID 65 (P): CB 31.967 31.967 32.258 -0.291 RESID 66 (N): N 114.861 114.861 117.977 -3.116 RESID 66 (N): HA 4.763 4.763 4.812 -0.049 RESID 66 (N): C 175.525 175.525 173.675 1.850 RESID 66 (N): CA 53.153 53.153 51.897 1.256 RESID 66 (N): CB 38.075 38.075 38.323 -0.248 RESID 66 (N): H 8.587 8.587 8.106 0.481 RESID 67 (A): N 122.886 122.886 122.782 0.104 RESID 67 (A): HA 4.388 4.388 5.175 -0.787 RESID 67 (A): C 177.340 177.340 177.272 0.068 RESID 67 (A): CA 52.729 52.729 50.832 1.897 RESID 67 (A): CB 18.573 18.573 20.284 -1.711 RESID 67 (A): H 7.888 7.888 7.178 0.710 RESID 68 (R): N 121.922 121.922 125.917 -3.995 RESID 68 (R): HA 4.633 4.633 4.375 0.258 RESID 68 (R): C 174.964 174.964 175.207 -0.243 RESID 68 (R): CA 55.338 55.338 55.123 0.215 RESID 68 (R): CB 30.958 30.958 29.902 1.056 RESID 68 (R): H 8.459 8.459 8.240 0.219 RESID 69 (V): N 123.012 123.012 128.456 -5.444 RESID 69 (V): HA 5.020 5.020 4.575 0.445 RESID 69 (V): C 175.498 175.498 176.084 -0.586 RESID 69 (V): CA 61.025 61.025 62.265 -1.240 RESID 69 (V): CB 34.327 34.327 32.312 2.015 RESID 69 (V): H 8.498 8.498 8.530 -0.032 RESID 70 (R): N 125.842 125.842 130.106 -4.264 RESID 70 (R): HA 4.766 4.766 4.650 0.116 RESID 70 (R): C 174.724 174.724 174.807 -0.083 RESID 70 (R): CA 55.000 55.000 53.825 1.175 RESID 70 (R): CB 32.900 32.900 30.990 1.910 RESID 70 (R): H 9.037 9.037 8.554 0.483 RESID 71 (E): N 126.956 126.956 127.853 -0.897 RESID 71 (E): HA 5.378 5.378 4.697 0.681 RESID 71 (E): C 175.098 175.098 176.107 -1.009 RESID 71 (E): CA 54.704 54.704 56.354 -1.650 RESID 71 (E): CB 30.803 30.803 30.206 0.597 RESID 71 (E): H 9.178 9.178 8.892 0.286 RESID 72 (T): N 117.998 117.998 121.157 -3.159 RESID 72 (T): HA 4.670 4.670 4.737 -0.067 RESID 72 (T): C 172.561 172.561 173.722 -1.161 RESID 72 (T): CA 60.856 60.856 61.070 -0.214 RESID 72 (T): CB 71.578 71.578 69.836 1.742 RESID 72 (T): H 9.028 9.028 8.922 0.106 RESID 73 (E): N 123.883 123.883 127.308 -3.425 RESID 73 (E): HA 4.550 4.550 5.070 -0.520 RESID 73 (E): C 176.432 176.432 176.673 -0.241 RESID 73 (E): CA 55.219 55.219 54.646 0.573 RESID 73 (E): CB 30.529 30.529 31.896 -1.367 RESID 73 (E): H 8.549 8.549 8.737 -0.188 RESID 74 (T): N 117.513 117.513 116.668 0.845 RESID 74 (T): HA 4.309 4.309 4.438 -0.129 RESID 74 (T): C 174.911 174.911 174.488 0.423 RESID 74 (T): CA 61.789 61.789 61.605 0.184 RESID 74 (T): CB 69.590 69.590 68.910 0.680 RESID 74 (T): H 8.427 8.427 8.256 0.171 RESID 75 (G): N 111.048 111.048 113.319 -2.271 RESID 75 (G): C 174.270 174.270 173.023 1.247 RESID 75 (G): CA 45.142 45.142 45.697 -0.555 RESID 75 (G): H 8.400 8.400 8.332 0.068 RESID 76 (S): N 115.611 115.611 118.173 -2.562 RESID 76 (S): HA 4.369 4.369 4.469 -0.100 RESID 76 (S): C 174.831 174.831 173.307 1.524 RESID 76 (S): CA 58.402 58.402 59.635 -1.233 RESID 76 (S): CB 63.701 63.701 63.841 -0.140 RESID 76 (S): H 8.249 8.249 8.811 -0.562 RESID 77 (L): N 123.994 123.994 120.427 3.567 RESID 77 (L): HA 4.281 4.281 4.805 -0.524 RESID 77 (L): C 177.314 177.314 176.829 0.485 RESID 77 (L): CA 55.022 55.022 55.038 -0.016 RESID 77 (L): CB 41.943 41.943 42.413 -0.470 RESID 77 (L): H 8.310 8.310 7.839 0.471 RESID 78 (E): N 120.798 120.798 118.837 1.961 RESID 78 (E): HA 4.150 4.150 4.293 -0.143 RESID 78 (E): C 176.192 176.192 176.551 -0.359 RESID 78 (E): CA 56.511 56.511 56.406 0.105 RESID 78 (E): CB 29.801 29.801 29.392 0.409 RESID 78 (E): H 8.202 8.202 8.650 -0.448 RESID 79 (H): N 118.993 118.993 119.873 -0.880 RESID 79 (H): HA 4.650 4.650 4.580 0.070 RESID 79 (H): C 174.163 174.163 175.017 -0.854 RESID 79 (H): CA 55.352 55.352 55.353 -0.001 RESID 79 (H): CB 28.694 28.694 29.670 -0.976 RESID 79 (H): H 8.492 8.492 7.995 0.497 RESID 80 (H): N 119.027 119.027 123.808 -4.781 RESID 80 (H): HA 4.652 4.652 4.606 0.046 RESID 80 (H): C 174.136 174.136 174.364 -0.228 RESID 80 (H): CA 55.057 55.057 55.495 -0.438 RESID 80 (H): CB 28.548 28.548 30.255 -1.706 RESID 80 (H): H 8.545 8.545 8.487 0.058 RESID 81 (H): N 119.621 119.621 125.320 -5.699 RESID 81 (H): HA 4.671 4.671 4.610 0.061 RESID 81 (H): C 174.163 174.163 174.174 -0.011 RESID 81 (H): CA 55.163 55.163 55.550 -0.387 RESID 81 (H): CB 28.669 28.669 30.057 -1.388 RESID 81 (H): H 8.665 8.665 8.582 0.083 RESID 82 (H): N 120.375 120.375 124.702 -4.327 RESID 82 (H): HA 4.687 4.687 4.556 0.131 RESID 82 (H): C 173.896 173.896 174.760 -0.864 RESID 82 (H): CA 55.182 55.182 55.913 -0.731 RESID 82 (H): CB 28.792 28.792 30.720 -1.928 RESID 82 (H): H 8.703 8.703 8.671 0.032 RESID 83 (H): N 120.673 120.673 125.127 -4.454 RESID 83 (H): HA 4.680 4.680 4.273 0.407 RESID 83 (H): C 173.442 173.442 175.387 -1.945 RESID 83 (H): CA 55.314 55.314 57.210 -1.896 RESID 83 (H): CB 28.703 28.703 30.217 -1.514 RESID 83 (H): H 8.597 8.597 8.545 0.052 N HA C CA CB H RESID 3 (Q): -1.997 0.532 -1.704 0.387 0.709 0.058 RESID 4 (W): -0.949 0.252 -0.037 1.828 1.888 0.411 RESID 5 (Q): -3.670 -0.053 0.345 0.116 -0.156 0.342 RESID 6 (I): -5.583 0.030 -0.916 -0.538 1.662 0.672 RESID 7 (K): -1.796 0.518 -0.573 -0.049 1.812 0.222 RESID 8 (I): -3.333 0.679 -0.774 -0.642 3.315 0.723 RESID 9 (Y): -3.825 0.576 0.376 -1.580 1.922 0.554 RESID 10 (S): -1.348 -0.444 0.567 2.243 -1.060 -0.513 RESID 11 (E): 2.720 -0.084 0.329 0.948 -1.239 -0.106 RESID 12 (N): -3.841 -0.157 ----- 3.217 -0.773 0.399 RESID 13 (E): ----- 0.257 ----- -0.452 -0.159 ----- RESID 14 (R): ----- -0.046 ----- 0.208 0.919 ----- RESID 15 (E): ----- 0.012 -0.430 0.119 -0.309 -0.207 RESID 16 (F): -0.647 0.048 -0.665 -0.739 -0.497 0.103 RESID 17 (R): -1.307 0.011 0.763 -0.417 -0.633 0.343 RESID 18 (E): -1.171 0.052 -0.039 -0.287 -0.288 0.164 RESID 19 (L): 1.491 -0.012 -1.043 0.568 0.308 0.605 RESID 20 (I): 0.255 0.198 -0.569 -0.271 -0.303 0.892 RESID 21 (E): -0.236 -0.052 -0.423 0.284 -0.727 -0.382 RESID 22 (R): -1.456 0.003 0.501 0.510 -0.363 -0.054 RESID 23 (L): 0.036 -0.027 1.713 -0.109 -0.188 0.296 RESID 24 (E): 1.359 0.017 0.102 -0.538 -0.930 0.606 RESID 25 (E): 1.732 -0.072 1.027 0.702 -0.536 -0.183 RESID 26 (E): -2.446 -0.131 0.004 0.436 -1.701 -0.047 RESID 27 (R): -0.350 -0.042 ----- -0.864 1.856 -0.474 RESID 28 (P): ----- 0.236 -0.746 -0.680 1.773 ----- RESID 29 (S): 4.596 -0.199 1.083 1.691 -0.774 0.676 RESID 30 (V): -6.186 0.349 -1.067 -2.337 1.357 -0.195 RESID 31 (Q): -4.167 0.194 -0.275 -0.327 1.638 -0.302 RESID 32 (Y): -0.845 -0.170 -0.914 0.684 0.513 0.211 RESID 33 (T): -3.019 0.069 0.584 -0.931 0.264 -0.072 RESID 34 (E): -0.759 0.606 -1.385 -1.235 0.907 0.416 RESID 35 (T): -8.014 0.047 -0.578 -1.405 0.874 -0.042 RESID 36 (T): -7.002 0.347 0.012 -1.154 0.586 -0.360 RESID 37 (R): -2.436 0.017 0.480 1.385 1.736 -0.232 RESID 38 (N): 0.726 0.032 -0.031 0.256 -0.854 0.398 RESID 39 (G): 0.046 ----- -0.507 0.341 ----- 0.481 RESID 40 (R): -3.460 0.247 -0.580 -0.531 0.862 -0.011 RESID 41 (R): -1.026 0.232 -0.110 1.482 1.573 0.507 RESID 42 (Q): -1.401 0.000 0.024 0.354 0.868 -0.066 RESID 43 (L): -1.266 0.213 -0.821 -0.246 2.521 0.532 RESID 44 (T): -6.120 0.643 -0.029 -1.431 1.739 -0.225 RESID 45 (I): -0.896 0.198 -0.364 -0.424 3.222 0.467 RESID 46 (R): -3.283 0.563 0.375 -0.858 1.368 0.126 RESID 47 (S): -2.897 -0.380 -0.331 1.716 -1.100 -0.117 RESID 48 (N): 0.352 0.220 0.155 -0.126 -1.370 0.081 RESID 49 (D): 2.435 0.304 -0.345 -0.306 -0.228 0.838 RESID 50 (K): 5.522 -0.435 -1.280 -0.684 -0.347 0.508 RESID 51 (N): -2.467 -0.060 0.789 -0.084 -0.776 -0.016 RESID 52 (E): -0.570 0.065 -0.945 -0.309 -1.383 -0.144 RESID 53 (V): 0.590 -0.425 -0.426 1.014 -1.398 0.208 RESID 54 (D): -0.384 -0.067 0.875 0.030 -1.558 0.111 RESID 55 (R): 1.729 -0.062 0.588 0.840 -0.163 -0.023 RESID 56 (I): 2.424 -0.240 -0.016 0.908 -0.407 0.969 RESID 57 (L): -2.055 -0.104 0.446 0.130 -0.754 0.778 RESID 58 (E): 0.543 0.020 0.838 0.085 -0.738 -0.180 RESID 59 (E): -0.112 -0.179 0.621 1.284 -1.871 0.342 RESID 60 (V): -1.314 -0.252 -0.420 0.719 -0.342 0.293 RESID 61 (R): 0.569 -0.114 -0.463 0.924 0.269 0.179 RESID 62 (R): -2.849 -0.172 -0.329 0.700 0.706 0.112 RESID 63 (K): -2.877 0.176 0.678 -1.200 -0.130 -0.145 RESID 64 (V): 0.769 -0.101 ----- 2.786 -2.387 0.868 RESID 65 (P): ----- -0.106 0.876 0.251 -0.291 ----- RESID 66 (N): -3.116 -0.049 1.850 1.256 -0.248 0.481 RESID 67 (A): 0.104 -0.787 0.068 1.897 -1.711 0.710 RESID 68 (R): -3.995 0.258 -0.243 0.215 1.056 0.219 RESID 69 (V): -5.444 0.445 -0.586 -1.240 2.015 -0.032 RESID 70 (R): -4.264 0.116 -0.083 1.175 1.910 0.483 RESID 71 (E): -0.897 0.681 -1.009 -1.650 0.597 0.286 RESID 72 (T): -3.159 -0.067 -1.161 -0.214 1.742 0.106 RESID 73 (E): -3.425 -0.520 -0.241 0.573 -1.367 -0.188 RESID 74 (T): 0.845 -0.129 0.423 0.184 0.680 0.171 RESID 75 (G): -2.271 ----- 1.247 -0.555 ----- 0.068 RESID 76 (S): -2.562 -0.100 1.524 -1.233 -0.140 -0.562 RESID 77 (L): 3.567 -0.524 0.485 -0.016 -0.470 0.471 RESID 78 (E): 1.961 -0.143 -0.359 0.105 0.409 -0.448 RESID 79 (H): -0.880 0.070 -0.854 -0.001 -0.976 0.497 RESID 80 (H): -4.781 0.046 -0.228 -0.438 -1.706 0.058 RESID 81 (H): -5.699 0.061 -0.011 -0.387 -1.388 0.083 RESID 82 (H): -4.327 0.131 -0.864 -0.731 -1.928 0.032 RESID 83 (H): -4.454 0.407 -1.945 -1.896 -1.514 0.052 DATA CS_STAT_INFO N RMS: 3.030 ppm Count: 76 Average Difference: 1.503 +/- 2.648 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 79 Average Difference: -0.047 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.898 ppm Count: 77 Average Difference: 0.145 +/- 0.892 ppm DATA CS_STAT_INFO CA RMS: 1.039 ppm Count: 82 Average Difference: -0.046 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 79 Average Difference: -0.094 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 77 Average Difference: -0.180 +/- 0.360 ppm