For BMRB entry 17918: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (S): N 117.478 117.478 116.684 0.794 RESID 5 (S): HA 4.393 4.393 4.329 0.064 RESID 5 (S): C 175.466 175.466 175.486 -0.020 RESID 5 (S): CA 59.622 59.622 59.853 -0.231 RESID 5 (S): CB 64.896 64.896 63.469 1.427 RESID 5 (S): H 8.317 8.317 8.246 0.071 RESID 6 (E): N 123.783 123.783 117.451 6.332 RESID 6 (E): HA 4.278 4.278 4.533 -0.255 RESID 6 (E): C 177.189 177.189 175.939 1.250 RESID 6 (E): CA 57.791 57.791 55.591 2.200 RESID 6 (E): CB 31.568 31.568 30.718 0.850 RESID 6 (E): H 8.359 8.359 8.151 0.208 RESID 7 (K): N 122.875 122.875 122.267 0.608 RESID 7 (K): HA 4.514 4.514 4.896 -0.382 RESID 7 (K): C 176.557 176.557 175.299 1.258 RESID 7 (K): CA 56.826 56.826 56.824 0.002 RESID 7 (K): CB 35.393 35.393 33.242 2.151 RESID 7 (K): H 8.193 8.193 7.861 0.332 RESID 8 (L): N 123.258 123.258 121.794 1.464 RESID 8 (L): HA 4.394 4.394 4.815 -0.421 RESID 8 (L): C 175.699 175.699 173.610 2.089 RESID 8 (L): CA 54.542 54.542 53.819 0.723 RESID 8 (L): CB 46.512 46.512 46.662 -0.150 RESID 8 (L): H 8.265 8.265 8.937 -0.672 RESID 9 (R): N 117.197 117.197 119.626 -2.429 RESID 9 (R): HA 4.604 4.604 3.675 0.929 RESID 9 (R): C 175.633 175.633 173.567 2.066 RESID 9 (R): CA 57.175 57.175 55.220 1.955 RESID 9 (R): CB 35.420 35.420 33.046 2.374 RESID 9 (R): H 7.759 7.759 8.434 -0.675 RESID 10 (A): N 126.954 126.954 128.186 -1.232 RESID 10 (A): HA 5.140 5.140 5.084 0.056 RESID 10 (A): C 174.004 174.004 175.053 -1.049 RESID 10 (A): CA 51.867 51.867 51.582 0.285 RESID 10 (A): CB 25.007 25.007 22.851 2.156 RESID 10 (A): H 7.637 7.637 8.568 -0.931 RESID 11 (A): N 122.081 122.081 125.170 -3.089 RESID 11 (A): HA 5.790 5.790 4.623 1.167 RESID 11 (A): C 177.446 177.446 175.528 1.918 RESID 11 (A): CA 50.276 50.276 50.472 -0.196 RESID 11 (A): CB 23.621 23.621 21.109 2.512 RESID 11 (A): H 8.991 8.991 8.237 0.754 RESID 12 (H): N 118.002 118.002 118.959 -0.957 RESID 12 (H): HA 6.129 6.129 5.206 0.923 RESID 12 (H): C 172.689 172.689 172.673 0.016 RESID 12 (H): CA 55.096 55.096 54.201 0.895 RESID 12 (H): CB 38.732 38.732 32.910 5.822 RESID 12 (H): H 9.489 9.489 7.940 1.549 RESID 13 (L): N 126.276 126.276 120.032 6.244 RESID 13 (L): HA 3.906 3.906 4.976 -1.070 RESID 13 (L): C 174.163 174.163 174.831 -0.668 RESID 13 (L): CA 56.703 56.703 53.694 3.009 RESID 13 (L): CB 45.567 45.567 46.476 -0.909 RESID 13 (L): H 8.866 8.866 9.263 -0.397 RESID 14 (L): N 127.134 127.134 125.708 1.426 RESID 14 (L): HA 4.738 4.738 5.641 -0.903 RESID 14 (L): C 175.626 175.626 174.583 1.043 RESID 14 (L): CA 53.603 53.603 53.398 0.205 RESID 14 (L): CB 45.695 45.695 45.526 0.169 RESID 14 (L): H 7.762 7.762 8.582 -0.820 RESID 15 (V): N 129.450 129.450 128.265 1.185 RESID 15 (V): HA 4.410 4.410 4.718 -0.308 RESID 15 (V): C 177.055 177.055 175.060 1.995 RESID 15 (V): CA 62.841 62.841 60.850 1.991 RESID 15 (V): CB 34.389 34.389 33.076 1.313 RESID 15 (V): H 9.667 9.667 9.139 0.528 RESID 16 (K): N 127.188 127.188 129.077 -1.889 RESID 16 (K): HA 4.482 4.482 4.447 0.035 RESID 16 (K): C 176.034 176.034 175.759 0.275 RESID 16 (K): CA 58.166 58.166 55.258 2.908 RESID 16 (K): CB 37.794 37.794 32.876 4.918 RESID 16 (K): H 9.138 9.138 9.823 -0.685 RESID 17 (F): N 117.138 117.138 122.454 -5.316 RESID 17 (F): HA 5.254 5.254 4.962 0.292 RESID 17 (F): C 176.588 176.588 176.790 -0.202 RESID 17 (F): CA 57.588 57.588 55.511 2.077 RESID 17 (F): CB 40.359 40.359 39.735 0.624 RESID 17 (F): H 8.617 8.617 8.066 0.551 RESID 18 (S): N 120.047 120.047 117.751 2.296 RESID 18 (S): HA 4.019 4.019 4.420 -0.401 RESID 18 (S): C 180.099 180.099 176.233 3.866 RESID 18 (S): CA 62.865 62.865 61.094 1.771 RESID 18 (S): CB 64.300 64.300 63.286 1.014 RESID 18 (S): H 9.437 9.437 9.209 0.228 RESID 19 (G): C 175.458 175.458 174.623 0.835 RESID 19 (G): CA 45.782 45.782 44.492 1.290 RESID 20 (S): N 120.550 120.550 114.945 5.605 RESID 20 (S): HA 3.839 3.839 3.837 0.002 RESID 20 (S): C 174.702 174.702 175.180 -0.478 RESID 20 (S): CA 62.099 62.099 58.431 3.668 RESID 20 (S): CB 65.081 65.081 64.015 1.066 RESID 20 (S): H 7.236 7.236 7.435 -0.199 RESID 21 (R): N 123.998 123.998 120.991 3.007 RESID 21 (R): HA 4.063 4.063 4.060 0.003 RESID 21 (R): C 177.005 177.005 176.612 0.393 RESID 21 (R): CA 59.595 59.595 58.193 1.402 RESID 21 (R): CB 30.106 30.106 30.471 -0.365 RESID 21 (R): H 8.544 8.544 8.346 0.198 RESID 22 (N): N 116.403 116.403 116.565 -0.162 RESID 22 (N): HA 5.264 5.264 5.064 0.200 RESID 22 (N): CA 50.820 50.820 50.597 0.223 RESID 22 (N): CB 40.496 40.496 39.162 1.334 RESID 22 (N): H 8.412 8.412 7.915 0.497 RESID 23 (P): HA 4.338 4.338 4.636 -0.298 RESID 23 (P): C 176.381 176.381 175.588 0.793 RESID 23 (P): CA 64.564 64.564 62.325 2.239 RESID 23 (P): CB 29.310 29.310 30.122 -0.812 RESID 24 (V): N 126.905 126.905 116.228 10.677 RESID 24 (V): HA 4.348 4.348 4.349 -0.001 RESID 24 (V): C 176.393 176.393 174.136 2.257 RESID 24 (V): CA 62.839 62.839 59.940 2.899 RESID 24 (V): CB 35.986 35.986 35.884 0.102 RESID 24 (V): H 8.810 8.810 7.653 1.157 RESID 25 (S): N 121.164 121.164 118.551 2.613 RESID 25 (S): HA 4.296 4.296 4.860 -0.564 RESID 25 (S): C 178.264 178.264 175.293 2.971 RESID 25 (S): CA 59.682 59.682 55.910 3.772 RESID 25 (S): CB 64.553 64.553 65.328 -0.775 RESID 25 (S): H 8.657 8.657 7.939 0.718 RESID 26 (R): N 129.578 129.578 125.578 4.000 RESID 26 (R): HA 4.344 4.344 4.057 0.287 RESID 26 (R): C 176.541 176.541 177.850 -1.309 RESID 26 (R): CA 57.260 57.260 56.725 0.534 RESID 26 (R): CB 29.882 29.882 29.718 0.164 RESID 26 (R): H 8.837 8.837 9.573 -0.736 RESID 27 (R): N 119.514 119.514 115.904 3.610 RESID 27 (R): HA 3.790 3.790 4.164 -0.374 RESID 27 (R): C 177.905 177.905 177.353 0.552 RESID 27 (R): CA 58.816 58.816 58.383 0.434 RESID 27 (R): CB 33.064 33.064 30.674 2.390 RESID 27 (R): H 7.439 7.439 7.899 -0.460 RESID 28 (T): N 127.221 127.221 107.243 19.978 RESID 28 (T): HA 4.258 4.258 4.372 -0.114 RESID 28 (T): C 177.078 177.078 175.882 1.196 RESID 28 (T): CA 62.291 62.291 62.228 0.063 RESID 28 (T): CB 71.224 71.224 70.739 0.485 RESID 28 (T): H 7.088 7.088 7.242 -0.154 RESID 29 (G): N 110.483 110.483 111.151 -0.668 RESID 29 (G): C 174.471 174.471 173.816 0.655 RESID 29 (G): CA 46.469 46.469 45.684 0.785 RESID 29 (G): H 7.678 7.678 8.658 -0.980 RESID 30 (D): N 120.302 120.302 119.015 1.287 RESID 30 (D): HA 4.763 4.763 4.866 -0.103 RESID 30 (D): C 177.147 177.147 174.850 2.297 RESID 30 (D): CA 54.763 54.763 54.234 0.529 RESID 30 (D): CB 42.950 42.950 42.420 0.529 RESID 30 (D): H 8.128 8.128 8.157 -0.029 RESID 31 (S): N 113.726 113.726 113.622 0.104 RESID 31 (S): HA 4.629 4.629 5.030 -0.401 RESID 31 (S): C 178.127 178.127 173.054 5.073 RESID 31 (S): CA 58.869 58.869 57.679 1.190 RESID 31 (S): CB 64.796 64.796 66.942 -2.146 RESID 31 (S): H 8.633 8.633 7.733 0.900 RESID 32 (T): N 120.655 120.655 116.555 4.100 RESID 32 (T): HA 4.589 4.589 4.602 -0.013 RESID 32 (T): C 176.368 176.368 173.745 2.623 RESID 32 (T): CA 62.892 62.892 61.182 1.710 RESID 32 (T): CB 69.624 69.624 68.626 0.998 RESID 32 (T): H 8.397 8.397 8.898 -0.501 RESID 33 (A): N 124.923 124.923 123.246 1.677 RESID 33 (A): HA 3.795 3.795 4.358 -0.563 RESID 33 (A): C 177.708 177.708 176.127 1.581 RESID 33 (A): CA 55.828 55.828 52.513 3.315 RESID 33 (A): CB 19.849 19.849 17.984 1.865 RESID 33 (A): H 8.251 8.251 8.543 -0.292 RESID 34 (D): N 114.016 114.016 118.131 -4.115 RESID 34 (D): HA 4.731 4.731 4.667 0.064 RESID 34 (D): C 176.973 176.973 176.377 0.596 RESID 34 (D): CA 54.581 54.581 54.513 0.068 RESID 34 (D): CB 41.900 41.900 43.008 -1.107 RESID 34 (D): H 8.398 8.398 8.023 0.375 RESID 35 (V): N 123.637 123.637 120.131 3.506 RESID 35 (V): HA 4.260 4.260 4.438 -0.178 RESID 35 (V): C 177.725 177.725 174.427 3.298 RESID 35 (V): CA 63.492 63.492 59.675 3.817 RESID 35 (V): CB 33.757 33.757 34.447 -0.690 RESID 35 (V): H 7.323 7.323 7.467 -0.144 RESID 36 (T): N 121.552 121.552 115.967 5.585 RESID 36 (T): HA 4.642 4.642 4.710 -0.068 RESID 36 (T): C 176.268 176.268 175.568 0.700 RESID 36 (T): CA 62.597 62.597 59.708 2.889 RESID 36 (T): CB 72.388 72.388 71.502 0.886 RESID 36 (T): H 9.078 9.078 7.883 1.195 RESID 37 (Y): N 122.486 122.486 120.169 2.317 RESID 37 (Y): HA 3.434 3.434 3.876 -0.442 RESID 37 (Y): C 177.216 177.216 177.245 -0.029 RESID 37 (Y): CA 63.041 63.041 60.328 2.713 RESID 37 (Y): CB 39.494 39.494 36.389 3.104 RESID 37 (Y): H 9.247 9.247 8.802 0.445 RESID 38 (E): N 116.626 116.626 119.964 -3.338 RESID 38 (E): HA 3.679 3.679 3.570 0.109 RESID 38 (E): C 180.453 180.453 178.997 1.456 RESID 38 (E): CA 61.445 61.445 59.548 1.897 RESID 38 (E): CB 30.159 30.159 28.761 1.398 RESID 38 (E): H 8.782 8.782 7.868 0.914 RESID 39 (D): N 120.670 120.670 119.992 0.678 RESID 39 (D): HA 4.372 4.372 4.353 0.019 RESID 39 (D): C 180.015 180.015 178.481 1.534 RESID 39 (D): CA 58.219 58.219 57.285 0.934 RESID 39 (D): CB 41.234 41.234 40.713 0.521 RESID 39 (D): H 7.916 7.916 8.128 -0.212 RESID 40 (A): N 126.126 126.126 123.100 3.026 RESID 40 (A): HA 3.840 3.840 4.097 -0.257 RESID 40 (A): C 179.923 179.923 179.464 0.459 RESID 40 (A): CA 56.345 56.345 55.249 1.096 RESID 40 (A): CB 19.853 19.853 18.588 1.265 RESID 40 (A): H 8.318 8.318 8.270 0.048 RESID 41 (I): N 118.850 118.850 119.125 -0.275 RESID 41 (I): HA 3.468 3.468 3.607 -0.139 RESID 41 (I): C 179.106 179.106 177.799 1.307 RESID 41 (I): CA 64.379 64.379 65.185 -0.806 RESID 41 (I): CB 37.291 37.291 37.836 -0.545 RESID 41 (I): H 8.151 8.151 8.227 -0.076 RESID 42 (K): N 120.585 120.585 119.597 0.988 RESID 42 (K): HA 3.984 3.984 3.837 0.147 RESID 42 (K): C 180.883 180.883 178.405 2.478 RESID 42 (K): CA 60.885 60.885 60.341 0.544 RESID 42 (K): CB 33.541 33.541 32.144 1.397 RESID 42 (K): H 7.519 7.519 8.135 -0.616 RESID 43 (E): N 121.167 121.167 119.674 1.493 RESID 43 (E): HA 4.316 4.316 4.035 0.281 RESID 43 (E): C 179.969 179.969 178.770 1.199 RESID 43 (E): CA 60.006 60.006 59.289 0.717 RESID 43 (E): CB 30.741 30.741 29.194 1.547 RESID 43 (E): H 7.911 7.911 7.426 0.485 RESID 44 (L): N 121.081 121.081 120.007 1.074 RESID 44 (L): HA 4.191 4.191 4.161 0.030 RESID 44 (L): C 180.778 180.778 179.472 1.306 RESID 44 (L): CA 58.933 58.933 57.870 1.063 RESID 44 (L): CB 42.885 42.885 41.441 1.444 RESID 44 (L): H 8.424 8.424 7.775 0.649 RESID 45 (Q): N 121.129 121.129 119.126 2.003 RESID 45 (Q): HA 4.029 4.029 4.126 -0.097 RESID 45 (Q): C 179.911 179.911 178.987 0.924 RESID 45 (Q): CA 60.359 60.359 58.722 1.637 RESID 45 (Q): CB 29.022 29.022 28.347 0.675 RESID 45 (Q): H 8.971 8.971 8.554 0.417 RESID 46 (K): N 121.830 121.830 120.564 1.266 RESID 46 (K): HA 4.007 4.007 3.922 0.085 RESID 46 (K): C 180.898 180.898 178.742 2.156 RESID 46 (K): CA 60.644 60.644 59.256 1.388 RESID 46 (K): CB 32.464 32.464 32.002 0.463 RESID 46 (K): H 7.769 7.769 7.542 0.227 RESID 47 (W): N 119.737 119.737 120.935 -1.198 RESID 47 (W): HA 3.956 3.956 4.254 -0.298 RESID 47 (W): C 179.173 179.173 178.536 0.637 RESID 47 (W): CA 63.046 63.046 59.840 3.206 RESID 47 (W): CB 29.615 29.615 29.507 0.108 RESID 47 (W): H 8.002 8.002 8.112 -0.110 RESID 48 (S): N 114.940 114.940 113.651 1.289 RESID 48 (S): HA 4.072 4.072 4.048 0.024 RESID 48 (S): C 178.249 178.249 177.007 1.242 RESID 48 (S): CA 63.707 63.707 61.526 2.180 RESID 48 (S): H 8.901 8.901 8.863 0.038 RESID 49 (Q): N 121.411 121.411 122.501 -1.090 RESID 49 (Q): HA 4.197 4.197 4.049 0.148 RESID 49 (Q): C 179.809 179.809 177.926 1.883 RESID 49 (Q): CA 59.859 59.859 58.876 0.983 RESID 49 (Q): CB 29.193 29.193 28.696 0.497 RESID 49 (Q): H 7.950 7.950 7.621 0.329 RESID 50 (R): N 121.809 121.809 120.109 1.700 RESID 50 (R): HA 4.051 4.051 4.368 -0.317 RESID 50 (R): C 179.464 179.464 179.301 0.163 RESID 50 (R): CA 61.047 61.047 59.622 1.425 RESID 50 (R): CB 31.993 31.993 30.484 1.509 RESID 50 (R): H 7.834 7.834 8.180 -0.346 RESID 51 (I): N 120.569 120.569 118.317 2.252 RESID 51 (I): HA 4.488 4.488 4.294 0.194 RESID 51 (I): C 181.848 181.848 177.873 3.975 RESID 51 (I): CA 64.563 64.563 64.490 0.073 RESID 51 (I): CB 40.693 40.693 37.943 2.750 RESID 51 (I): H 8.127 8.127 8.740 -0.613 RESID 52 (A): N 124.538 124.538 120.942 3.596 RESID 52 (A): HA 4.209 4.209 4.156 0.053 RESID 52 (A): C 181.120 181.120 178.793 2.327 RESID 52 (A): CA 56.419 56.419 54.150 2.269 RESID 52 (A): CB 19.416 19.416 19.029 0.387 RESID 52 (A): H 8.526 8.526 7.454 1.072 RESID 53 (S): N 111.097 111.097 113.938 -2.841 RESID 53 (S): HA 4.428 4.428 4.322 0.106 RESID 53 (S): C 176.608 176.608 176.204 0.404 RESID 53 (S): CA 60.248 60.248 59.416 0.832 RESID 53 (S): CB 65.098 65.098 64.345 0.753 RESID 53 (S): H 8.124 8.124 8.429 -0.305 RESID 54 (G): N 110.581 110.581 109.346 1.235 RESID 54 (G): C 175.699 175.699 174.832 0.867 RESID 54 (G): CA 46.431 46.431 44.808 1.623 RESID 54 (G): H 7.904 7.904 8.298 -0.394 RESID 55 (E): N 122.231 122.231 120.115 2.116 RESID 55 (E): HA 4.003 4.003 4.158 -0.155 RESID 55 (E): C 177.647 177.647 176.836 0.811 RESID 55 (E): CA 60.088 60.088 58.409 1.679 RESID 55 (E): CB 31.623 31.623 30.257 1.366 RESID 55 (E): H 8.204 8.204 7.947 0.257 RESID 56 (V): N 111.615 111.615 112.555 -0.940 RESID 56 (V): HA 4.579 4.579 4.612 -0.033 RESID 56 (V): C 175.225 175.225 174.476 0.749 RESID 56 (V): CA 59.684 59.684 59.757 -0.073 RESID 56 (V): CB 36.533 36.533 35.891 0.642 RESID 56 (V): H 7.274 7.274 7.570 -0.296 RESID 57 (S): N 119.532 119.532 114.443 5.089 RESID 57 (S): HA 4.692 4.692 4.785 -0.093 RESID 57 (S): C 176.092 176.092 175.458 0.634 RESID 57 (S): CA 58.189 58.189 56.495 1.694 RESID 57 (S): CB 66.447 66.447 65.263 1.183 RESID 57 (S): H 8.637 8.637 8.217 0.420 RESID 58 (F): N 123.609 123.609 122.871 0.738 RESID 58 (F): HA 3.654 3.654 4.109 -0.455 RESID 58 (F): C 177.469 177.469 176.643 0.826 RESID 58 (F): CA 63.857 63.857 62.225 1.632 RESID 58 (F): CB 40.966 40.966 39.099 1.867 RESID 58 (F): H 9.326 9.326 9.149 0.177 RESID 59 (E): N 116.994 116.994 118.560 -1.566 RESID 59 (E): HA 4.205 4.205 4.143 0.062 RESID 59 (E): C 180.852 180.852 179.184 1.668 RESID 59 (E): CA 61.367 61.367 60.212 1.155 RESID 59 (E): CB 29.830 29.830 28.625 1.205 RESID 59 (E): H 9.464 9.464 8.650 0.814 RESID 60 (E): N 122.452 122.452 119.047 3.405 RESID 60 (E): HA 4.023 4.023 4.001 0.022 RESID 60 (E): C 179.899 179.899 178.705 1.194 RESID 60 (E): CA 60.013 60.013 58.931 1.082 RESID 60 (E): CB 31.185 31.185 29.161 2.024 RESID 60 (E): H 7.978 7.978 7.579 0.399 RESID 61 (A): N 123.053 123.053 122.106 0.947 RESID 61 (A): HA 3.581 3.581 3.134 0.447 RESID 61 (A): C 179.854 179.854 178.984 0.870 RESID 61 (A): CA 55.881 55.881 54.605 1.276 RESID 61 (A): CB 20.060 20.060 17.643 2.417 RESID 61 (A): H 8.157 8.157 7.403 0.754 RESID 62 (A): N 120.029 120.029 121.267 -1.238 RESID 62 (A): HA 3.552 3.552 3.986 -0.434 RESID 62 (A): C 181.080 181.080 180.181 0.899 RESID 62 (A): CA 56.418 56.418 54.984 1.434 RESID 62 (A): CB 18.042 18.042 18.394 -0.352 RESID 62 (A): H 8.540 8.540 8.649 -0.109 RESID 63 (S): N 113.010 113.010 111.696 1.314 RESID 63 (S): HA 4.766 4.766 4.332 0.434 RESID 63 (S): C 176.299 176.299 175.601 0.698 RESID 63 (S): CA 62.414 62.414 61.473 0.941 RESID 63 (S): CB 64.687 64.687 63.454 1.233 RESID 63 (S): H 8.013 8.013 8.023 -0.010 RESID 64 (Q): N 115.830 115.830 115.392 0.438 RESID 64 (Q): HA 4.130 4.130 4.418 -0.288 RESID 64 (Q): C 178.579 178.579 177.088 1.491 RESID 64 (Q): CA 58.366 58.366 56.994 1.372 RESID 64 (Q): CB 31.376 31.376 29.524 1.852 RESID 64 (Q): H 7.496 7.496 7.478 0.018 RESID 65 (R): N 115.716 115.716 117.734 -2.018 RESID 65 (R): HA 4.461 4.461 4.533 -0.072 RESID 65 (R): C 176.601 176.601 176.697 -0.096 RESID 65 (R): CA 52.631 52.631 54.761 -2.130 RESID 65 (R): CB 32.656 32.656 31.048 1.608 RESID 65 (R): H 7.693 7.693 8.544 -0.851 RESID 66 (S): N 114.680 114.680 116.092 -1.412 RESID 66 (S): HA 4.222 4.222 4.630 -0.408 RESID 66 (S): C 177.034 177.034 175.289 1.745 RESID 66 (S): CA 59.677 59.677 58.507 1.170 RESID 66 (S): CB 65.786 65.786 62.847 2.939 RESID 66 (S): H 8.528 8.528 7.722 0.806 RESID 67 (D): N 123.612 123.612 124.077 -0.465 RESID 67 (D): HA 4.899 4.899 4.430 0.469 RESID 67 (D): C 176.674 176.674 176.480 0.194 RESID 67 (D): CA 55.991 55.991 55.800 0.191 RESID 67 (D): CB 43.657 43.657 40.738 2.919 RESID 67 (D): H 9.645 9.645 9.056 0.589 RESID 68 (C): N 124.716 124.716 114.645 10.071 RESID 68 (C): HA 4.445 4.445 4.823 -0.378 RESID 68 (C): C 177.747 177.747 176.901 0.846 RESID 68 (C): CA 60.118 60.118 57.096 3.022 RESID 68 (C): CB 30.459 30.459 30.063 0.396 RESID 68 (C): H 7.903 7.903 7.521 0.382 RESID 69 (G): N 118.503 118.503 109.193 9.310 RESID 69 (G): C 175.872 175.872 175.633 0.239 RESID 69 (G): CA 48.942 48.942 47.282 1.660 RESID 69 (G): H 8.811 8.811 8.944 -0.133 RESID 70 (S): N 120.316 120.316 117.209 3.107 RESID 70 (S): HA 4.245 4.245 4.153 0.092 RESID 70 (S): C 178.404 178.404 176.035 2.369 RESID 70 (S): CA 61.611 61.611 60.178 1.433 RESID 70 (S): CB 64.297 64.297 62.356 1.941 RESID 70 (S): H 9.556 9.556 8.148 1.408 RESID 71 (Y): N 129.376 129.376 121.794 7.582 RESID 71 (Y): HA 4.031 4.031 4.264 -0.233 RESID 71 (Y): C 177.613 177.613 177.322 0.291 RESID 71 (Y): CA 62.392 62.392 59.594 2.798 RESID 71 (Y): CB 36.797 36.797 36.595 0.202 RESID 71 (Y): H 8.584 8.584 8.332 0.252 RESID 72 (A): N 122.673 122.673 122.683 -0.010 RESID 72 (A): HA 3.645 3.645 3.754 -0.109 RESID 72 (A): C 179.011 179.011 178.140 0.871 RESID 72 (A): CA 54.290 54.290 54.032 0.258 RESID 72 (A): CB 19.121 19.121 17.994 1.127 RESID 72 (A): H 5.645 5.645 6.939 -1.294 RESID 73 (S): N 114.496 114.496 112.246 2.250 RESID 73 (S): HA 4.782 4.782 4.388 0.394 RESID 73 (S): C 177.320 177.320 175.266 2.054 RESID 73 (S): CA 57.287 57.287 58.052 -0.765 RESID 73 (S): CB 64.538 64.538 63.699 0.839 RESID 73 (S): H 7.654 7.654 7.469 0.185 RESID 74 (G): N 112.182 112.182 110.777 1.405 RESID 74 (G): C 174.379 174.379 174.348 0.031 RESID 74 (G): CA 48.434 48.434 44.735 3.699 RESID 74 (G): H 7.933 7.933 7.641 0.292 RESID 75 (G): N 126.463 126.463 109.156 17.307 RESID 75 (G): C 175.121 175.121 172.354 2.767 RESID 75 (G): CA 46.072 46.072 45.607 0.465 RESID 75 (G): H 7.994 7.994 8.424 -0.430 RESID 76 (D): N 118.815 118.815 119.247 -0.432 RESID 76 (D): HA 4.414 4.414 4.674 -0.260 RESID 76 (D): C 177.362 177.362 174.828 2.534 RESID 76 (D): CA 56.123 56.123 53.634 2.489 RESID 76 (D): CB 42.451 42.451 42.937 -0.486 RESID 76 (D): H 6.956 6.956 7.610 -0.654 RESID 77 (L): N 128.720 128.720 125.112 3.608 RESID 77 (L): HA 4.355 4.355 4.630 -0.275 RESID 77 (L): C 179.412 179.412 177.450 1.962 RESID 77 (L): CA 56.134 56.134 54.546 1.588 RESID 77 (L): CB 44.842 44.842 43.504 1.339 RESID 77 (L): H 8.694 8.694 8.626 0.069 RESID 78 (G): N 109.695 109.695 108.056 1.639 RESID 78 (G): C 173.473 173.473 173.684 -0.211 RESID 78 (G): CA 45.346 45.346 44.119 1.227 RESID 78 (G): H 8.682 8.682 7.473 1.209 RESID 79 (F): N 115.646 115.646 120.389 -4.743 RESID 79 (F): HA 5.219 5.219 4.348 0.871 RESID 79 (F): C 178.904 178.904 174.623 4.281 RESID 79 (F): CA 59.456 59.456 56.268 3.188 RESID 79 (F): CB 41.817 41.817 37.435 4.382 RESID 79 (F): H 8.203 8.203 8.138 0.065 RESID 80 (F): N 119.508 119.508 121.295 -1.787 RESID 80 (F): HA 5.137 5.137 4.956 0.181 RESID 80 (F): C 174.331 174.331 174.534 -0.203 RESID 80 (F): CA 56.896 56.896 54.447 2.449 RESID 80 (F): CB 42.463 42.463 40.613 1.850 RESID 80 (F): H 9.112 9.112 8.043 1.069 RESID 81 (S): N 116.578 116.578 115.753 0.825 RESID 81 (S): HA 4.957 4.957 5.393 -0.436 RESID 81 (S): C 176.191 176.191 176.870 -0.679 RESID 81 (S): CA 58.065 58.065 56.361 1.704 RESID 81 (S): CB 66.514 66.514 65.225 1.289 RESID 81 (S): H 8.930 8.930 9.536 -0.606 RESID 82 (S): N 118.715 118.715 121.614 -2.899 RESID 82 (S): HA 4.420 4.420 4.185 0.235 RESID 82 (S): C 176.946 176.946 176.509 0.437 RESID 82 (S): CA 60.988 60.988 61.846 -0.859 RESID 82 (S): CB 64.242 64.242 62.674 1.568 RESID 82 (S): H 8.751 8.751 9.268 -0.516 RESID 83 (G): N 117.069 117.069 107.480 9.589 RESID 83 (G): C 175.628 175.628 173.977 1.651 RESID 83 (G): CA 46.632 46.632 45.147 1.485 RESID 83 (G): H 10.009 10.009 8.828 1.181 RESID 84 (E): N 120.322 120.322 120.117 0.205 RESID 84 (E): HA 4.231 4.231 4.361 -0.130 RESID 84 (E): C 178.456 178.456 176.549 1.907 RESID 84 (E): CA 59.727 59.727 56.322 3.405 RESID 84 (E): CB 32.721 32.721 30.295 2.426 RESID 84 (E): H 7.812 7.812 8.211 -0.399 RESID 85 (M): N 117.156 117.156 116.850 0.306 RESID 85 (M): HA 4.569 4.569 4.695 -0.126 RESID 85 (M): C 176.991 176.991 175.292 1.699 RESID 85 (M): CA 53.174 53.174 53.684 -0.510 RESID 85 (M): CB 34.386 34.386 33.971 0.415 RESID 85 (M): H 8.601 8.601 7.567 1.034 RESID 86 (M): N 119.413 119.413 119.284 0.129 RESID 86 (M): HA 4.273 4.273 4.472 -0.199 RESID 86 (M): C 178.979 178.979 177.658 1.321 RESID 86 (M): CA 58.320 58.320 55.239 3.080 RESID 86 (M): CB 34.339 34.339 33.082 1.257 RESID 86 (M): H 8.413 8.413 8.211 0.202 RESID 87 (K): N 126.834 126.834 123.810 3.024 RESID 87 (K): HA 4.740 4.740 4.025 0.715 RESID 87 (K): C 175.267 175.267 176.149 -0.882 RESID 87 (K): CA 62.461 62.461 61.521 0.940 RESID 87 (K): CB 31.435 31.435 30.685 0.750 RESID 87 (K): H 9.099 9.099 8.882 0.217 RESID 88 (P): HA 4.465 4.465 4.334 0.131 RESID 88 (P): C 180.671 180.671 178.987 1.684 RESID 88 (P): CA 66.743 66.743 65.628 1.115 RESID 88 (P): CB 32.256 32.256 31.511 0.745 RESID 89 (F): N 116.583 116.583 119.484 -2.901 RESID 89 (F): HA 3.647 3.647 4.117 -0.470 RESID 89 (F): C 177.086 177.086 177.067 0.019 RESID 89 (F): CA 61.484 61.484 61.110 0.374 RESID 89 (F): CB 41.510 41.510 39.369 2.141 RESID 89 (F): H 7.102 7.102 7.910 -0.808 RESID 90 (E): N 120.506 120.506 120.309 0.197 RESID 90 (E): HA 3.724 3.724 3.833 -0.109 RESID 90 (E): C 179.102 179.102 178.885 0.217 RESID 90 (E): CA 61.857 61.857 59.546 2.311 RESID 90 (E): CB 30.784 30.784 29.221 1.563 RESID 90 (E): H 8.126 8.126 8.880 -0.754 RESID 91 (D): N 118.355 118.355 119.353 -0.998 RESID 91 (D): HA 4.235 4.235 4.395 -0.160 RESID 91 (D): C 180.067 180.067 178.569 1.498 RESID 91 (D): CA 58.304 58.304 57.234 1.070 RESID 91 (D): CB 41.026 41.026 40.406 0.620 RESID 91 (D): H 9.121 9.121 8.562 0.559 RESID 92 (A): N 121.718 121.718 122.131 -0.413 RESID 92 (A): HA 4.072 4.072 4.125 -0.053 RESID 92 (A): C 181.131 181.131 179.567 1.564 RESID 92 (A): CA 55.845 55.845 54.914 0.931 RESID 92 (A): CB 20.099 20.099 18.441 1.658 RESID 92 (A): H 7.154 7.154 7.414 -0.260 RESID 93 (V): N 117.315 117.315 118.615 -1.300 RESID 93 (V): HA 3.415 3.415 3.535 -0.120 RESID 93 (V): C 178.908 178.908 178.262 0.646 RESID 93 (V): CA 67.754 67.754 66.560 1.194 RESID 93 (V): CB 32.349 32.349 31.167 1.182 RESID 93 (V): H 7.797 7.797 7.581 0.216 RESID 94 (R): N 116.826 116.826 119.965 -3.139 RESID 94 (R): HA 3.854 3.854 4.018 -0.164 RESID 94 (R): C 177.858 177.858 177.271 0.587 RESID 94 (R): CA 60.466 60.466 58.829 1.637 RESID 94 (R): CB 31.088 31.088 30.066 1.022 RESID 94 (R): H 8.154 8.154 8.257 -0.103 RESID 95 (A): N 118.849 118.849 119.886 -1.037 RESID 95 (A): HA 4.293 4.293 4.178 0.115 RESID 95 (A): C 178.452 178.452 177.694 0.758 RESID 95 (A): CA 53.477 53.477 53.404 0.073 RESID 95 (A): CB 20.147 20.147 19.031 1.116 RESID 95 (A): H 7.067 7.067 7.508 -0.441 RESID 96 (L): N 120.871 120.871 113.898 6.973 RESID 96 (L): HA 4.514 4.514 4.628 -0.114 RESID 96 (L): C 179.045 179.045 175.889 3.156 RESID 96 (L): CA 55.163 55.163 52.856 2.307 RESID 96 (L): CB 44.932 44.932 43.226 1.706 RESID 96 (L): H 7.396 7.396 7.197 0.199 RESID 97 (K): N 121.289 121.289 120.603 0.686 RESID 97 (K): HA 4.408 4.408 4.459 -0.051 RESID 97 (K): C 178.629 178.629 176.696 1.933 RESID 97 (K): CA 56.294 56.294 54.497 1.797 RESID 97 (K): CB 33.395 33.395 33.739 -0.344 RESID 97 (K): H 8.274 8.274 8.278 -0.004 RESID 98 (I): N 122.343 122.343 124.130 -1.787 RESID 98 (I): HA 3.065 3.065 3.696 -0.631 RESID 98 (I): C 178.406 178.406 176.854 1.552 RESID 98 (I): CA 66.294 66.294 63.429 2.865 RESID 98 (I): CB 38.162 38.162 36.849 1.313 RESID 98 (I): H 8.396 8.396 8.543 -0.147 RESID 99 (G): N 118.074 118.074 116.334 1.740 RESID 99 (G): C 174.605 174.605 174.378 0.227 RESID 99 (G): CA 46.173 46.173 44.576 1.597 RESID 99 (G): H 8.988 8.988 8.806 0.182 RESID 100 (D): N 121.984 121.984 122.503 -0.519 RESID 100 (D): HA 4.795 4.795 4.872 -0.077 RESID 100 (D): C 175.344 175.344 175.410 -0.066 RESID 100 (D): CA 55.037 55.037 54.235 0.802 RESID 100 (D): CB 43.953 43.953 42.381 1.572 RESID 100 (D): H 7.978 7.978 8.545 -0.567 RESID 101 (I): N 117.483 117.483 119.240 -1.757 RESID 101 (I): HA 5.160 5.160 4.696 0.464 RESID 101 (I): C 178.147 178.147 175.877 2.270 RESID 101 (I): CA 60.336 60.336 60.075 0.261 RESID 101 (I): CB 41.293 41.293 41.699 -0.406 RESID 101 (I): H 8.048 8.048 8.168 -0.120 RESID 102 (S): N 126.778 126.778 122.753 4.025 RESID 102 (S): HA 4.526 4.526 4.937 -0.411 RESID 102 (S): C 172.735 172.735 173.161 -0.426 RESID 102 (S): CA 59.441 59.441 56.315 3.126 RESID 102 (S): CB 64.572 64.572 63.384 1.188 RESID 102 (S): H 9.722 9.722 9.199 0.523 RESID 103 (P): HA 4.819 4.819 4.603 0.216 RESID 103 (P): C 176.647 176.647 176.862 -0.215 RESID 103 (P): CA 63.128 63.128 62.491 0.637 RESID 103 (P): CB 33.439 33.439 32.577 0.862 RESID 104 (I): N 120.048 120.048 118.981 1.067 RESID 104 (I): HA 4.307 4.307 4.129 0.178 RESID 104 (I): C 178.021 178.021 176.503 1.518 RESID 104 (I): CA 65.141 65.141 62.195 2.946 RESID 104 (I): CB 38.970 38.970 38.152 0.818 RESID 104 (I): H 8.199 8.199 8.248 -0.049 RESID 105 (V): N 130.676 130.676 127.980 2.696 RESID 105 (V): HA 4.357 4.357 4.424 -0.067 RESID 105 (V): C 175.118 175.118 174.561 0.557 RESID 105 (V): CA 61.807 61.807 61.341 0.466 RESID 105 (V): CB 37.383 37.383 34.909 2.474 RESID 105 (V): H 9.285 9.285 8.690 0.595 RESID 106 (Q): N 128.464 128.464 126.894 1.570 RESID 106 (Q): HA 5.449 5.449 4.788 0.661 RESID 106 (Q): C 176.704 176.704 175.876 0.828 RESID 106 (Q): CA 56.060 56.060 56.826 -0.766 RESID 106 (Q): CB 31.032 31.032 29.291 1.741 RESID 106 (Q): H 8.900 8.900 8.854 0.046 RESID 107 (T): N 116.680 116.680 119.731 -3.051 RESID 107 (T): HA 4.978 4.978 4.901 0.077 RESID 107 (T): C 177.189 177.189 174.731 2.458 RESID 107 (T): CA 61.836 61.836 59.556 2.280 RESID 107 (T): CB 73.663 73.663 70.783 2.880 RESID 107 (T): H 9.275 9.275 9.042 0.233 RESID 108 (D): N 119.651 119.651 120.634 -0.983 RESID 108 (D): HA 4.578 4.578 4.379 0.199 RESID 108 (D): C 179.034 179.034 177.369 1.665 RESID 108 (D): CA 57.955 57.955 56.791 1.165 RESID 108 (D): CB 42.016 42.016 40.647 1.369 RESID 108 (D): H 8.945 8.945 8.874 0.071 RESID 109 (S): N 114.257 114.257 114.052 0.205 RESID 109 (S): HA 4.642 4.642 4.268 0.374 RESID 109 (S): C 177.224 177.224 173.967 3.257 RESID 109 (S): CA 62.788 62.788 59.492 3.296 RESID 109 (S): CB 64.767 64.767 63.585 1.182 RESID 109 (S): H 8.968 8.968 8.428 0.540 RESID 110 (G): N 111.288 111.288 106.081 5.207 RESID 110 (G): C 169.468 169.468 172.111 -2.643 RESID 110 (G): CA 46.698 46.698 45.114 1.584 RESID 110 (G): H 7.829 7.829 7.628 0.201 RESID 111 (L): N 122.506 122.506 122.454 0.052 RESID 111 (L): HA 5.371 5.371 5.165 0.206 RESID 111 (L): C 175.948 175.948 175.464 0.484 RESID 111 (L): CA 54.276 54.276 54.115 0.161 RESID 111 (L): CB 45.775 45.775 45.248 0.527 RESID 111 (L): H 8.143 8.143 8.447 -0.304 RESID 112 (H): N 119.518 119.518 123.464 -3.946 RESID 112 (H): HA 6.095 6.095 5.832 0.263 RESID 112 (H): C 179.186 179.186 174.756 4.430 RESID 112 (H): CA 55.380 55.380 54.587 0.793 RESID 112 (H): CB 33.838 33.838 33.182 0.656 RESID 112 (H): H 9.764 9.764 9.366 0.398 RESID 113 (I): N 113.128 113.128 119.465 -6.337 RESID 113 (I): HA 4.459 4.459 4.885 -0.426 RESID 113 (I): C 176.666 176.666 174.294 2.372 RESID 113 (I): CA 64.437 64.437 60.278 4.159 RESID 113 (I): CB 42.736 42.736 40.429 2.307 RESID 113 (I): H 8.117 8.117 8.457 -0.340 RESID 114 (I): N 125.121 125.121 123.542 1.579 RESID 114 (I): HA 4.770 4.770 5.058 -0.288 RESID 114 (I): C 173.792 173.792 174.746 -0.954 RESID 114 (I): CA 61.984 61.984 59.700 2.284 RESID 114 (I): CB 43.683 43.683 42.056 1.627 RESID 114 (I): H 8.604 8.604 8.746 -0.142 RESID 115 (K): N 127.966 127.966 122.225 5.741 RESID 115 (K): HA 5.173 5.173 5.317 -0.144 RESID 115 (K): C 177.267 177.267 174.796 2.471 RESID 115 (K): CA 54.375 54.375 54.264 0.111 RESID 115 (K): CB 36.513 36.513 36.855 -0.342 RESID 115 (K): H 9.075 9.075 9.029 0.046 RESID 116 (R): N 126.762 126.762 122.615 4.147 RESID 116 (R): HA 4.335 4.335 4.280 0.055 RESID 116 (R): C 176.109 176.109 176.238 -0.129 RESID 116 (R): CA 58.823 58.823 56.792 2.031 RESID 116 (R): CB 31.857 31.857 31.165 0.692 RESID 116 (R): H 7.830 7.830 8.679 -0.849 RESID 117 (L): N 128.545 128.545 127.994 0.551 RESID 117 (L): HA 4.623 4.623 4.700 -0.077 RESID 117 (L): C 176.857 176.857 175.833 1.024 RESID 117 (L): CA 55.992 55.992 54.878 1.114 RESID 117 (L): CB 45.139 45.139 43.548 1.591 RESID 117 (L): H 8.534 8.534 8.933 -0.399 N HA C CA CB H RESID 6 (E): 6.332 -0.255 1.250 2.200 0.850 0.208 RESID 7 (K): 0.608 -0.382 1.258 0.002 2.151 0.332 RESID 8 (L): 1.464 -0.421 2.089 0.723 -0.150 -0.672 RESID 9 (R): -2.429 0.929 2.066 1.955 2.374 -0.675 RESID 10 (A): -1.232 0.056 -1.049 0.285 2.156 -0.931 RESID 11 (A): -3.089 1.167 1.918 -0.196 2.512 0.754 RESID 12 (H): -0.957 0.923 0.016 0.895 5.822 1.549 RESID 13 (L): 6.244 -1.070 -0.668 3.009 -0.909 -0.397 RESID 14 (L): 1.426 -0.903 1.043 0.205 0.169 -0.820 RESID 15 (V): 1.185 -0.308 1.995 1.991 1.313 0.528 RESID 16 (K): -1.889 0.035 0.275 2.908 4.918 -0.685 RESID 17 (F): -5.316 0.292 -0.202 2.077 0.624 0.551 RESID 18 (S): 2.296 -0.401 3.866 1.771 1.014 0.228 RESID 19 (G): ----- ----- 0.835 1.290 ----- ----- RESID 20 (S): 5.605 0.002 -0.478 3.668 1.066 -0.199 RESID 21 (R): 3.007 0.003 0.393 1.402 -0.365 0.198 RESID 22 (N): -0.162 0.200 ----- 0.223 1.334 0.497 RESID 23 (P): ----- -0.298 0.793 2.239 -0.812 ----- RESID 24 (V): 10.677 -0.001 2.257 2.899 0.102 1.157 RESID 25 (S): 2.613 -0.564 2.971 3.772 -0.775 0.718 RESID 26 (R): 4.000 0.287 -1.309 0.534 0.164 -0.736 RESID 27 (R): 3.610 -0.374 0.552 0.434 2.390 -0.460 RESID 28 (T): 19.978 -0.114 1.196 0.063 0.485 -0.154 RESID 29 (G): -0.668 ----- 0.655 0.785 ----- -0.980 RESID 30 (D): 1.287 -0.103 2.297 0.529 0.529 -0.029 RESID 31 (S): 0.104 -0.401 5.073 1.190 -2.146 0.900 RESID 32 (T): 4.100 -0.013 2.623 1.710 0.998 -0.501 RESID 33 (A): 1.677 -0.563 1.581 3.315 1.865 -0.292 RESID 34 (D): -4.115 0.064 0.596 0.068 -1.107 0.375 RESID 35 (V): 3.506 -0.178 3.298 3.817 -0.690 -0.144 RESID 36 (T): 5.585 -0.068 0.700 2.889 0.886 1.195 RESID 37 (Y): 2.317 -0.442 -0.029 2.713 3.104 0.445 RESID 38 (E): -3.338 0.109 1.456 1.897 1.398 0.914 RESID 39 (D): 0.678 0.019 1.534 0.934 0.521 -0.212 RESID 40 (A): 3.026 -0.257 0.459 1.096 1.265 0.048 RESID 41 (I): -0.275 -0.139 1.307 -0.806 -0.545 -0.076 RESID 42 (K): 0.988 0.147 2.478 0.544 1.397 -0.616 RESID 43 (E): 1.493 0.281 1.199 0.717 1.547 0.485 RESID 44 (L): 1.074 0.030 1.306 1.063 1.444 0.649 RESID 45 (Q): 2.003 -0.097 0.924 1.637 0.675 0.417 RESID 46 (K): 1.266 0.085 2.156 1.388 0.463 0.227 RESID 47 (W): -1.198 -0.298 0.637 3.206 0.108 -0.110 RESID 48 (S): 1.289 0.024 1.242 2.180 ----- 0.038 RESID 49 (Q): -1.090 0.148 1.883 0.983 0.497 0.329 RESID 50 (R): 1.700 -0.317 0.163 1.425 1.509 -0.346 RESID 51 (I): 2.252 0.194 3.975 0.073 2.750 -0.613 RESID 52 (A): 3.596 0.053 2.327 2.269 0.387 1.072 RESID 53 (S): -2.841 0.106 0.404 0.832 0.753 -0.305 RESID 54 (G): 1.235 ----- 0.867 1.623 ----- -0.394 RESID 55 (E): 2.116 -0.155 0.811 1.679 1.366 0.257 RESID 56 (V): -0.940 -0.033 0.749 -0.073 0.642 -0.296 RESID 57 (S): 5.089 -0.093 0.634 1.694 1.183 0.420 RESID 58 (F): 0.738 -0.455 0.826 1.632 1.867 0.177 RESID 59 (E): -1.566 0.062 1.668 1.155 1.205 0.814 RESID 60 (E): 3.405 0.022 1.194 1.082 2.024 0.399 RESID 61 (A): 0.947 0.447 0.870 1.276 2.417 0.754 RESID 62 (A): -1.238 -0.434 0.899 1.434 -0.352 -0.109 RESID 63 (S): 1.314 0.434 0.698 0.941 1.233 -0.010 RESID 64 (Q): 0.438 -0.288 1.491 1.372 1.852 0.018 RESID 65 (R): -2.018 -0.072 -0.096 -2.130 1.608 -0.851 RESID 66 (S): -1.412 -0.408 1.745 1.170 2.939 0.806 RESID 67 (D): -0.465 0.469 0.194 0.191 2.919 0.589 RESID 68 (C): 10.071 -0.378 0.846 3.022 0.396 0.382 RESID 69 (G): 9.310 ----- 0.239 1.660 ----- -0.133 RESID 70 (S): 3.107 0.092 2.369 1.433 1.941 1.408 RESID 71 (Y): 7.582 -0.233 0.291 2.798 0.202 0.252 RESID 72 (A): -0.010 -0.109 0.871 0.258 1.127 -1.294 RESID 73 (S): 2.250 0.394 2.054 -0.765 0.839 0.185 RESID 74 (G): 1.405 ----- 0.031 3.699 ----- 0.292 RESID 75 (G): 17.307 ----- 2.767 0.465 ----- -0.430 RESID 76 (D): -0.432 -0.260 2.534 2.489 -0.486 -0.654 RESID 77 (L): 3.608 -0.275 1.962 1.588 1.339 0.069 RESID 78 (G): 1.639 ----- -0.211 1.227 ----- 1.209 RESID 79 (F): -4.743 0.871 4.281 3.188 4.382 0.065 RESID 80 (F): -1.787 0.181 -0.203 2.449 1.850 1.069 RESID 81 (S): 0.825 -0.436 -0.679 1.704 1.289 -0.606 RESID 82 (S): -2.899 0.235 0.437 -0.859 1.568 -0.516 RESID 83 (G): 9.589 ----- 1.651 1.485 ----- 1.181 RESID 84 (E): 0.205 -0.130 1.907 3.405 2.426 -0.399 RESID 85 (M): 0.306 -0.126 1.699 -0.510 0.415 1.034 RESID 86 (M): 0.129 -0.199 1.321 3.080 1.257 0.202 RESID 87 (K): 3.024 0.715 -0.882 0.940 0.750 0.217 RESID 88 (P): ----- 0.131 1.684 1.115 0.745 ----- RESID 89 (F): -2.901 -0.470 0.019 0.374 2.141 -0.808 RESID 90 (E): 0.197 -0.109 0.217 2.311 1.563 -0.754 RESID 91 (D): -0.998 -0.160 1.498 1.070 0.620 0.559 RESID 92 (A): -0.413 -0.053 1.564 0.931 1.658 -0.260 RESID 93 (V): -1.300 -0.120 0.646 1.194 1.182 0.216 RESID 94 (R): -3.139 -0.164 0.587 1.637 1.022 -0.103 RESID 95 (A): -1.037 0.115 0.758 0.073 1.116 -0.441 RESID 96 (L): 6.973 -0.114 3.156 2.307 1.706 0.199 RESID 97 (K): 0.686 -0.051 1.933 1.797 -0.344 -0.004 RESID 98 (I): -1.787 -0.631 1.552 2.865 1.313 -0.147 RESID 99 (G): 1.740 ----- 0.227 1.597 ----- 0.182 RESID 100 (D): -0.519 -0.077 -0.066 0.802 1.572 -0.567 RESID 101 (I): -1.757 0.464 2.270 0.261 -0.406 -0.120 RESID 102 (S): 4.025 -0.411 -0.426 3.126 1.188 0.523 RESID 103 (P): ----- 0.216 -0.215 0.637 0.862 ----- RESID 104 (I): 1.067 0.178 1.518 2.946 0.818 -0.049 RESID 105 (V): 2.696 -0.067 0.557 0.466 2.474 0.595 RESID 106 (Q): 1.570 0.661 0.828 -0.766 1.741 0.046 RESID 107 (T): -3.051 0.077 2.458 2.280 2.880 0.233 RESID 108 (D): -0.983 0.199 1.665 1.165 1.369 0.071 RESID 109 (S): 0.205 0.374 3.257 3.296 1.182 0.540 RESID 110 (G): 5.207 ----- -2.643 1.584 ----- 0.201 RESID 111 (L): 0.052 0.206 0.484 0.161 0.527 -0.304 RESID 112 (H): -3.946 0.263 4.430 0.793 0.656 0.398 RESID 113 (I): -6.337 -0.426 2.372 4.159 2.307 -0.340 RESID 114 (I): 1.579 -0.288 -0.954 2.284 1.627 -0.142 RESID 115 (K): 5.741 -0.144 2.471 0.111 -0.342 0.046 RESID 116 (R): 4.147 0.055 -0.129 2.031 0.692 -0.849 RESID 117 (L): 0.551 -0.077 1.024 1.114 1.591 -0.399 DATA CS_STAT_INFO N RMS: 4.183 ppm Count: 109 Average Difference: -1.427 +/- 3.950 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 103 Average Difference: 0.032 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.705 ppm Count: 112 Average Difference: -1.160 +/- 1.255 ppm DATA CS_STAT_INFO CA RMS: 1.847 ppm Count: 113 Average Difference: -1.417 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.667 ppm Count: 102 Average Difference: -1.168 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 109 Average Difference: -0.078 +/- 0.576 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (S): N 117.478 117.478 115.689 1.789 RESID 5 (S): HA 4.393 4.393 4.425 -0.032 RESID 5 (S): C 175.466 175.466 174.885 0.581 RESID 5 (S): CA 59.622 59.622 60.072 -0.450 RESID 5 (S): CB 64.896 64.896 63.609 1.287 RESID 5 (S): H 8.317 8.317 8.355 -0.038 RESID 6 (E): N 123.783 123.783 119.078 4.705 RESID 6 (E): HA 4.278 4.278 4.490 -0.212 RESID 6 (E): C 177.189 177.189 175.334 1.855 RESID 6 (E): CA 57.791 57.791 55.391 2.400 RESID 6 (E): CB 31.568 31.568 30.467 1.101 RESID 6 (E): H 8.359 8.359 7.846 0.513 RESID 7 (K): N 122.875 122.875 119.012 3.863 RESID 7 (K): HA 4.514 4.514 4.230 0.284 RESID 7 (K): C 176.557 176.557 174.987 1.570 RESID 7 (K): CA 56.826 56.826 56.993 -0.167 RESID 7 (K): CB 35.393 35.393 31.305 4.088 RESID 7 (K): H 8.193 8.193 8.453 -0.260 RESID 8 (L): N 123.258 123.258 122.690 0.568 RESID 8 (L): HA 4.394 4.394 4.814 -0.420 RESID 8 (L): C 175.699 175.699 173.843 1.856 RESID 8 (L): CA 54.542 54.542 52.120 2.422 RESID 8 (L): CB 46.512 46.512 46.620 -0.108 RESID 8 (L): H 8.265 8.265 8.633 -0.368 RESID 9 (R): N 117.197 117.197 120.947 -3.750 RESID 9 (R): HA 4.604 4.604 3.516 1.088 RESID 9 (R): C 175.633 175.633 173.711 1.922 RESID 9 (R): CA 57.175 57.175 54.825 2.349 RESID 9 (R): CB 35.420 35.420 33.419 2.001 RESID 9 (R): H 7.759 7.759 8.184 -0.425 RESID 10 (A): N 126.954 126.954 127.841 -0.887 RESID 10 (A): HA 5.140 5.140 5.130 0.010 RESID 10 (A): C 174.004 174.004 174.810 -0.806 RESID 10 (A): CA 51.867 51.867 51.362 0.505 RESID 10 (A): CB 25.007 25.007 22.714 2.293 RESID 10 (A): H 7.637 7.637 8.639 -1.002 RESID 11 (A): N 122.081 122.081 124.541 -2.460 RESID 11 (A): HA 5.790 5.790 4.617 1.173 RESID 11 (A): C 177.446 177.446 175.061 2.385 RESID 11 (A): CA 50.276 50.276 50.211 0.065 RESID 11 (A): CB 23.621 23.621 20.620 3.001 RESID 11 (A): H 8.991 8.991 8.564 0.427 RESID 12 (H): N 118.002 118.002 118.712 -0.710 RESID 12 (H): HA 6.129 6.129 5.376 0.753 RESID 12 (H): C 172.689 172.689 172.851 -0.162 RESID 12 (H): CA 55.096 55.096 53.829 1.267 RESID 12 (H): CB 38.732 38.732 33.068 5.664 RESID 12 (H): H 9.489 9.489 7.857 1.632 RESID 13 (L): N 126.276 126.276 121.269 5.007 RESID 13 (L): HA 3.906 3.906 4.985 -1.079 RESID 13 (L): C 174.163 174.163 174.928 -0.765 RESID 13 (L): CA 56.703 56.703 53.507 3.196 RESID 13 (L): CB 45.567 45.567 46.097 -0.530 RESID 13 (L): H 8.866 8.866 9.042 -0.176 RESID 14 (L): N 127.134 127.134 127.342 -0.208 RESID 14 (L): HA 4.738 4.738 5.170 -0.432 RESID 14 (L): C 175.626 175.626 174.595 1.031 RESID 14 (L): CA 53.603 53.603 53.414 0.189 RESID 14 (L): CB 45.695 45.695 44.597 1.098 RESID 14 (L): H 7.762 7.762 8.660 -0.898 RESID 15 (V): N 129.450 129.450 128.619 0.831 RESID 15 (V): HA 4.410 4.410 4.388 0.022 RESID 15 (V): C 177.055 177.055 175.021 2.034 RESID 15 (V): CA 62.841 62.841 60.533 2.308 RESID 15 (V): CB 34.389 34.389 33.090 1.299 RESID 15 (V): H 9.667 9.667 8.604 1.063 RESID 16 (K): N 127.188 127.188 128.562 -1.374 RESID 16 (K): HA 4.482 4.482 4.474 0.008 RESID 16 (K): C 176.034 176.034 175.446 0.588 RESID 16 (K): CA 58.166 58.166 55.509 2.657 RESID 16 (K): CB 37.794 37.794 32.878 4.916 RESID 16 (K): H 9.138 9.138 8.718 0.420 RESID 17 (F): N 117.138 117.138 121.525 -4.387 RESID 17 (F): HA 5.254 5.254 4.887 0.367 RESID 17 (F): C 176.588 176.588 176.757 -0.169 RESID 17 (F): CA 57.588 57.588 55.419 2.169 RESID 17 (F): CB 40.359 40.359 39.680 0.679 RESID 17 (F): H 8.617 8.617 8.051 0.566 RESID 18 (S): N 120.047 120.047 117.857 2.190 RESID 18 (S): HA 4.019 4.019 4.316 -0.297 RESID 18 (S): C 180.099 180.099 176.227 3.872 RESID 18 (S): CA 62.865 62.865 61.393 1.472 RESID 18 (S): CB 64.300 64.300 63.198 1.102 RESID 18 (S): H 9.437 9.437 9.116 0.321 RESID 19 (G): C 175.458 175.458 174.664 0.794 RESID 19 (G): CA 45.782 45.782 44.522 1.260 RESID 20 (S): N 120.550 120.550 114.873 5.677 RESID 20 (S): HA 3.839 3.839 3.818 0.021 RESID 20 (S): C 174.702 174.702 174.995 -0.293 RESID 20 (S): CA 62.099 62.099 57.742 4.357 RESID 20 (S): CB 65.081 65.081 64.173 0.908 RESID 20 (S): H 7.236 7.236 7.229 0.007 RESID 21 (R): N 123.998 123.998 118.604 5.394 RESID 21 (R): HA 4.063 4.063 4.060 0.003 RESID 21 (R): C 177.005 177.005 176.270 0.735 RESID 21 (R): CA 59.595 59.595 58.104 1.491 RESID 21 (R): CB 30.106 30.106 30.521 -0.415 RESID 21 (R): H 8.544 8.544 8.095 0.449 RESID 22 (N): N 116.403 116.403 116.307 0.096 RESID 22 (N): HA 5.264 5.264 4.993 0.271 RESID 22 (N): CA 50.820 50.820 50.646 0.174 RESID 22 (N): CB 40.496 40.496 40.073 0.423 RESID 22 (N): H 8.412 8.412 7.498 0.914 RESID 23 (P): HA 4.338 4.338 4.578 -0.240 RESID 23 (P): C 176.381 176.381 175.458 0.923 RESID 23 (P): CA 64.564 64.564 62.337 2.227 RESID 23 (P): CB 29.310 29.310 30.198 -0.888 RESID 24 (V): N 126.905 126.905 115.489 11.416 RESID 24 (V): HA 4.348 4.348 4.517 -0.169 RESID 24 (V): C 176.393 176.393 174.399 1.994 RESID 24 (V): CA 62.839 62.839 59.609 3.229 RESID 24 (V): CB 35.986 35.986 35.966 0.020 RESID 24 (V): H 8.810 8.810 7.451 1.359 RESID 25 (S): N 121.164 121.164 118.490 2.674 RESID 25 (S): HA 4.296 4.296 5.087 -0.791 RESID 25 (S): C 178.264 178.264 175.080 3.184 RESID 25 (S): CA 59.682 59.682 56.126 3.556 RESID 25 (S): CB 64.553 64.553 66.857 -2.304 RESID 25 (S): H 8.657 8.657 7.962 0.695 RESID 26 (R): N 129.578 129.578 121.936 7.642 RESID 26 (R): HA 4.344 4.344 3.950 0.394 RESID 26 (R): C 176.541 176.541 177.470 -0.929 RESID 26 (R): CA 57.260 57.260 56.822 0.438 RESID 26 (R): CB 29.882 29.882 28.824 1.058 RESID 26 (R): H 8.837 8.837 8.886 -0.049 RESID 27 (R): N 119.514 119.514 116.242 3.272 RESID 27 (R): HA 3.790 3.790 4.198 -0.408 RESID 27 (R): C 177.905 177.905 177.795 0.110 RESID 27 (R): CA 58.816 58.816 58.534 0.282 RESID 27 (R): CB 33.064 33.064 30.361 2.703 RESID 27 (R): H 7.439 7.439 8.243 -0.804 RESID 28 (T): N 127.221 127.221 109.045 18.176 RESID 28 (T): HA 4.258 4.258 4.417 -0.159 RESID 28 (T): C 177.078 177.078 176.387 0.691 RESID 28 (T): CA 62.291 62.291 62.406 -0.115 RESID 28 (T): CB 71.224 71.224 71.107 0.117 RESID 28 (T): H 7.088 7.088 7.645 -0.557 RESID 29 (G): N 110.483 110.483 112.587 -2.104 RESID 29 (G): C 174.471 174.471 173.568 0.903 RESID 29 (G): CA 46.469 46.469 45.870 0.599 RESID 29 (G): H 7.678 7.678 8.747 -1.069 RESID 30 (D): N 120.302 120.302 119.779 0.523 RESID 30 (D): HA 4.763 4.763 4.854 -0.091 RESID 30 (D): C 177.147 177.147 174.856 2.291 RESID 30 (D): CA 54.763 54.763 54.205 0.558 RESID 30 (D): CB 42.950 42.950 42.714 0.236 RESID 30 (D): H 8.128 8.128 8.364 -0.236 RESID 31 (S): N 113.726 113.726 113.413 0.313 RESID 31 (S): HA 4.629 4.629 4.973 -0.344 RESID 31 (S): C 178.127 178.127 173.248 4.879 RESID 31 (S): CA 58.869 58.869 57.813 1.056 RESID 31 (S): CB 64.796 64.796 66.798 -2.002 RESID 31 (S): H 8.633 8.633 7.536 1.097 RESID 32 (T): N 120.655 120.655 117.164 3.491 RESID 32 (T): HA 4.589 4.589 4.580 0.009 RESID 32 (T): C 176.368 176.368 173.723 2.645 RESID 32 (T): CA 62.892 62.892 61.434 1.458 RESID 32 (T): CB 69.624 69.624 68.697 0.927 RESID 32 (T): H 8.397 8.397 9.036 -0.639 RESID 33 (A): N 124.923 124.923 123.340 1.583 RESID 33 (A): HA 3.795 3.795 4.331 -0.536 RESID 33 (A): C 177.708 177.708 176.385 1.323 RESID 33 (A): CA 55.828 55.828 52.593 3.235 RESID 33 (A): CB 19.849 19.849 18.162 1.688 RESID 33 (A): H 8.251 8.251 8.506 -0.255 RESID 34 (D): N 114.016 114.016 117.681 -3.665 RESID 34 (D): HA 4.731 4.731 4.662 0.069 RESID 34 (D): C 176.973 176.973 176.118 0.855 RESID 34 (D): CA 54.581 54.581 54.478 0.103 RESID 34 (D): CB 41.900 41.900 42.926 -1.026 RESID 34 (D): H 8.398 8.398 7.618 0.780 RESID 35 (V): N 123.637 123.637 120.391 3.246 RESID 35 (V): HA 4.260 4.260 4.487 -0.227 RESID 35 (V): C 177.725 177.725 174.229 3.496 RESID 35 (V): CA 63.492 63.492 59.917 3.575 RESID 35 (V): CB 33.757 33.757 34.399 -0.642 RESID 35 (V): H 7.323 7.323 7.410 -0.087 RESID 36 (T): N 121.552 121.552 119.178 2.374 RESID 36 (T): HA 4.642 4.642 4.917 -0.275 RESID 36 (T): C 176.268 176.268 175.763 0.505 RESID 36 (T): CA 62.597 62.597 59.786 2.811 RESID 36 (T): CB 72.388 72.388 71.368 1.020 RESID 36 (T): H 9.078 9.078 8.957 0.121 RESID 37 (Y): N 122.486 122.486 120.805 1.681 RESID 37 (Y): HA 3.434 3.434 3.778 -0.344 RESID 37 (Y): C 177.216 177.216 176.209 1.007 RESID 37 (Y): CA 63.041 63.041 61.070 1.971 RESID 37 (Y): CB 39.494 39.494 36.782 2.712 RESID 37 (Y): H 9.247 9.247 8.923 0.324 RESID 38 (E): N 116.626 116.626 120.338 -3.712 RESID 38 (E): HA 3.679 3.679 3.428 0.251 RESID 38 (E): C 180.453 180.453 178.337 2.116 RESID 38 (E): CA 61.445 61.445 59.008 2.437 RESID 38 (E): CB 30.159 30.159 28.782 1.377 RESID 38 (E): H 8.782 8.782 7.633 1.149 RESID 39 (D): N 120.670 120.670 120.071 0.599 RESID 39 (D): HA 4.372 4.372 4.297 0.075 RESID 39 (D): C 180.015 180.015 178.436 1.579 RESID 39 (D): CA 58.219 58.219 57.228 0.991 RESID 39 (D): CB 41.234 41.234 40.564 0.670 RESID 39 (D): H 7.916 7.916 7.838 0.078 RESID 40 (A): N 126.126 126.126 122.768 3.358 RESID 40 (A): HA 3.840 3.840 4.035 -0.195 RESID 40 (A): C 179.923 179.923 179.462 0.461 RESID 40 (A): CA 56.345 56.345 55.243 1.102 RESID 40 (A): CB 19.853 19.853 18.692 1.161 RESID 40 (A): H 8.318 8.318 8.124 0.194 RESID 41 (I): N 118.850 118.850 118.853 -0.003 RESID 41 (I): HA 3.468 3.468 3.570 -0.102 RESID 41 (I): C 179.106 179.106 177.893 1.213 RESID 41 (I): CA 64.379 64.379 65.022 -0.643 RESID 41 (I): CB 37.291 37.291 37.660 -0.369 RESID 41 (I): H 8.151 8.151 8.200 -0.049 RESID 42 (K): N 120.585 120.585 119.337 1.248 RESID 42 (K): HA 3.984 3.984 3.839 0.145 RESID 42 (K): C 180.883 180.883 178.583 2.300 RESID 42 (K): CA 60.885 60.885 60.013 0.872 RESID 42 (K): CB 33.541 33.541 32.057 1.484 RESID 42 (K): H 7.519 7.519 7.857 -0.338 RESID 43 (E): N 121.167 121.167 119.514 1.653 RESID 43 (E): HA 4.316 4.316 4.031 0.285 RESID 43 (E): C 179.969 179.969 178.946 1.023 RESID 43 (E): CA 60.006 60.006 59.204 0.802 RESID 43 (E): CB 30.741 30.741 29.524 1.217 RESID 43 (E): H 7.911 7.911 7.577 0.334 RESID 44 (L): N 121.081 121.081 120.665 0.416 RESID 44 (L): HA 4.191 4.191 4.204 -0.013 RESID 44 (L): C 180.778 180.778 179.773 1.005 RESID 44 (L): CA 58.933 58.933 58.538 0.395 RESID 44 (L): CB 42.885 42.885 41.566 1.319 RESID 44 (L): H 8.424 8.424 7.890 0.534 RESID 45 (Q): N 121.129 121.129 118.572 2.557 RESID 45 (Q): HA 4.029 4.029 4.228 -0.199 RESID 45 (Q): C 179.911 179.911 178.657 1.254 RESID 45 (Q): CA 60.359 60.359 58.316 2.043 RESID 45 (Q): CB 29.022 29.022 28.571 0.451 RESID 45 (Q): H 8.971 8.971 7.982 0.989 RESID 46 (K): N 121.830 121.830 121.465 0.365 RESID 46 (K): HA 4.007 4.007 4.027 -0.020 RESID 46 (K): C 180.898 180.898 178.647 2.251 RESID 46 (K): CA 60.644 60.644 59.168 1.476 RESID 46 (K): CB 32.464 32.464 32.076 0.388 RESID 46 (K): H 7.769 7.769 7.272 0.497 RESID 47 (W): N 119.737 119.737 121.574 -1.837 RESID 47 (W): HA 3.956 3.956 4.223 -0.267 RESID 47 (W): C 179.173 179.173 178.430 0.743 RESID 47 (W): CA 63.046 63.046 60.219 2.827 RESID 47 (W): CB 29.615 29.615 29.591 0.024 RESID 47 (W): H 8.002 8.002 8.736 -0.734 RESID 48 (S): N 114.940 114.940 113.232 1.708 RESID 48 (S): HA 4.072 4.072 4.061 0.011 RESID 48 (S): C 178.249 178.249 177.176 1.073 RESID 48 (S): CA 63.707 63.707 61.639 2.068 RESID 48 (S): H 8.901 8.901 8.438 0.463 RESID 49 (Q): N 121.411 121.411 122.832 -1.421 RESID 49 (Q): HA 4.197 4.197 4.099 0.098 RESID 49 (Q): C 179.809 179.809 178.015 1.794 RESID 49 (Q): CA 59.859 59.859 58.928 0.931 RESID 49 (Q): CB 29.193 29.193 28.704 0.489 RESID 49 (Q): H 7.950 7.950 7.519 0.431 RESID 50 (R): N 121.809 121.809 120.190 1.619 RESID 50 (R): HA 4.051 4.051 4.292 -0.241 RESID 50 (R): C 179.464 179.464 179.260 0.204 RESID 50 (R): CA 61.047 61.047 59.579 1.468 RESID 50 (R): CB 31.993 31.993 30.366 1.627 RESID 50 (R): H 7.834 7.834 8.271 -0.437 RESID 51 (I): N 120.569 120.569 118.358 2.211 RESID 51 (I): HA 4.488 4.488 4.308 0.180 RESID 51 (I): C 181.848 181.848 178.080 3.768 RESID 51 (I): CA 64.563 64.563 64.630 -0.067 RESID 51 (I): CB 40.693 40.693 37.934 2.759 RESID 51 (I): H 8.127 8.127 8.735 -0.608 RESID 52 (A): N 124.538 124.538 121.164 3.374 RESID 52 (A): HA 4.209 4.209 4.153 0.056 RESID 52 (A): C 181.120 181.120 178.583 2.537 RESID 52 (A): CA 56.419 56.419 54.129 2.290 RESID 52 (A): CB 19.416 19.416 19.042 0.374 RESID 52 (A): H 8.526 8.526 7.520 1.006 RESID 53 (S): N 111.097 111.097 113.832 -2.735 RESID 53 (S): HA 4.428 4.428 4.331 0.097 RESID 53 (S): C 176.608 176.608 176.219 0.389 RESID 53 (S): CA 60.248 60.248 59.423 0.825 RESID 53 (S): CB 65.098 65.098 64.202 0.896 RESID 53 (S): H 8.124 8.124 8.252 -0.128 RESID 54 (G): N 110.581 110.581 108.798 1.783 RESID 54 (G): C 175.699 175.699 174.885 0.814 RESID 54 (G): CA 46.431 46.431 44.835 1.596 RESID 54 (G): H 7.904 7.904 8.284 -0.380 RESID 55 (E): N 122.231 122.231 120.519 1.712 RESID 55 (E): HA 4.003 4.003 4.125 -0.122 RESID 55 (E): C 177.647 177.647 176.842 0.805 RESID 55 (E): CA 60.088 60.088 58.394 1.694 RESID 55 (E): CB 31.623 31.623 30.285 1.337 RESID 55 (E): H 8.204 8.204 7.996 0.208 RESID 56 (V): N 111.615 111.615 111.270 0.345 RESID 56 (V): HA 4.579 4.579 4.635 -0.056 RESID 56 (V): C 175.225 175.225 174.514 0.711 RESID 56 (V): CA 59.684 59.684 59.718 -0.034 RESID 56 (V): CB 36.533 36.533 35.830 0.703 RESID 56 (V): H 7.274 7.274 7.510 -0.236 RESID 57 (S): N 119.532 119.532 113.724 5.808 RESID 57 (S): HA 4.692 4.692 4.830 -0.138 RESID 57 (S): C 176.092 176.092 175.394 0.698 RESID 57 (S): CA 58.189 58.189 56.596 1.593 RESID 57 (S): CB 66.447 66.447 65.519 0.928 RESID 57 (S): H 8.637 8.637 8.261 0.376 RESID 58 (F): N 123.609 123.609 122.656 0.953 RESID 58 (F): HA 3.654 3.654 4.118 -0.464 RESID 58 (F): C 177.469 177.469 176.756 0.713 RESID 58 (F): CA 63.857 63.857 62.271 1.586 RESID 58 (F): CB 40.966 40.966 39.069 1.897 RESID 58 (F): H 9.326 9.326 9.110 0.216 RESID 59 (E): N 116.994 116.994 118.660 -1.666 RESID 59 (E): HA 4.205 4.205 4.205 0.000 RESID 59 (E): C 180.852 180.852 179.114 1.738 RESID 59 (E): CA 61.367 61.367 60.179 1.188 RESID 59 (E): CB 29.830 29.830 28.645 1.185 RESID 59 (E): H 9.464 9.464 8.666 0.798 RESID 60 (E): N 122.452 122.452 118.991 3.461 RESID 60 (E): HA 4.023 4.023 4.049 -0.026 RESID 60 (E): C 179.899 179.899 178.747 1.152 RESID 60 (E): CA 60.013 60.013 58.852 1.161 RESID 60 (E): CB 31.185 31.185 29.203 1.982 RESID 60 (E): H 7.978 7.978 7.558 0.420 RESID 61 (A): N 123.053 123.053 121.572 1.481 RESID 61 (A): HA 3.581 3.581 3.165 0.416 RESID 61 (A): C 179.854 179.854 179.420 0.434 RESID 61 (A): CA 55.881 55.881 54.451 1.430 RESID 61 (A): CB 20.060 20.060 17.404 2.656 RESID 61 (A): H 8.157 8.157 7.579 0.578 RESID 62 (A): N 120.029 120.029 120.536 -0.507 RESID 62 (A): HA 3.552 3.552 3.895 -0.343 RESID 62 (A): C 181.080 181.080 179.846 1.234 RESID 62 (A): CA 56.418 56.418 54.917 1.501 RESID 62 (A): CB 18.042 18.042 18.532 -0.490 RESID 62 (A): H 8.540 8.540 8.464 0.076 RESID 63 (S): N 113.010 113.010 111.489 1.521 RESID 63 (S): HA 4.766 4.766 4.362 0.404 RESID 63 (S): C 176.299 176.299 175.695 0.604 RESID 63 (S): CA 62.414 62.414 61.293 1.121 RESID 63 (S): CB 64.687 64.687 63.411 1.276 RESID 63 (S): H 8.013 8.013 7.767 0.246 RESID 64 (Q): N 115.830 115.830 116.962 -1.132 RESID 64 (Q): HA 4.130 4.130 4.351 -0.221 RESID 64 (Q): C 178.579 178.579 177.128 1.451 RESID 64 (Q): CA 58.366 58.366 57.782 0.584 RESID 64 (Q): CB 31.376 31.376 29.532 1.844 RESID 64 (Q): H 7.496 7.496 7.431 0.065 RESID 65 (R): N 115.716 115.716 117.511 -1.795 RESID 65 (R): HA 4.461 4.461 4.521 -0.060 RESID 65 (R): C 176.601 176.601 176.750 -0.149 RESID 65 (R): CA 52.631 52.631 54.932 -2.301 RESID 65 (R): CB 32.656 32.656 31.021 1.635 RESID 65 (R): H 7.693 7.693 8.613 -0.920 RESID 66 (S): N 114.680 114.680 116.042 -1.362 RESID 66 (S): HA 4.222 4.222 4.625 -0.403 RESID 66 (S): C 177.034 177.034 175.020 2.014 RESID 66 (S): CA 59.677 59.677 58.354 1.323 RESID 66 (S): CB 65.786 65.786 63.394 2.392 RESID 66 (S): H 8.528 8.528 7.707 0.821 RESID 67 (D): N 123.612 123.612 125.857 -2.245 RESID 67 (D): HA 4.899 4.899 4.384 0.515 RESID 67 (D): C 176.674 176.674 176.583 0.091 RESID 67 (D): CA 55.991 55.991 56.833 -0.842 RESID 67 (D): CB 43.657 43.657 41.394 2.263 RESID 67 (D): H 9.645 9.645 8.779 0.866 RESID 68 (C): N 124.716 124.716 118.366 6.350 RESID 68 (C): HA 4.445 4.445 4.496 -0.051 RESID 68 (C): C 177.747 177.747 177.102 0.645 RESID 68 (C): CA 60.118 60.118 59.995 0.123 RESID 68 (C): CB 30.459 30.459 29.631 0.828 RESID 68 (C): H 7.903 7.903 7.708 0.195 RESID 69 (G): N 118.503 118.503 112.863 5.640 RESID 69 (G): C 175.872 175.872 175.245 0.627 RESID 69 (G): CA 48.942 48.942 47.508 1.434 RESID 69 (G): H 8.811 8.811 9.077 -0.266 RESID 70 (S): N 120.316 120.316 117.979 2.337 RESID 70 (S): HA 4.245 4.245 4.078 0.167 RESID 70 (S): C 178.404 178.404 176.101 2.303 RESID 70 (S): CA 61.611 61.611 60.225 1.386 RESID 70 (S): CB 64.297 64.297 62.424 1.873 RESID 70 (S): H 9.556 9.556 7.773 1.783 RESID 71 (Y): N 129.376 129.376 121.665 7.711 RESID 71 (Y): HA 4.031 4.031 4.422 -0.391 RESID 71 (Y): C 177.613 177.613 177.530 0.083 RESID 71 (Y): CA 62.392 62.392 59.840 2.553 RESID 71 (Y): CB 36.797 36.797 36.713 0.084 RESID 71 (Y): H 8.584 8.584 8.541 0.043 RESID 72 (A): N 122.673 122.673 122.069 0.604 RESID 72 (A): HA 3.645 3.645 3.928 -0.283 RESID 72 (A): C 179.011 179.011 178.671 0.340 RESID 72 (A): CA 54.290 54.290 53.716 0.574 RESID 72 (A): CB 19.121 19.121 18.206 0.915 RESID 72 (A): H 5.645 5.645 6.984 -1.339 RESID 73 (S): N 114.496 114.496 113.247 1.249 RESID 73 (S): HA 4.782 4.782 4.302 0.480 RESID 73 (S): C 177.320 177.320 175.599 1.721 RESID 73 (S): CA 57.287 57.287 59.091 -1.804 RESID 73 (S): CB 64.538 64.538 63.900 0.638 RESID 73 (S): H 7.654 7.654 7.364 0.290 RESID 74 (G): N 112.182 112.182 109.755 2.427 RESID 74 (G): C 174.379 174.379 174.439 -0.060 RESID 74 (G): CA 48.434 48.434 44.846 3.588 RESID 74 (G): H 7.933 7.933 7.874 0.059 RESID 75 (G): N 126.463 126.463 108.560 17.903 RESID 75 (G): C 175.121 175.121 172.289 2.832 RESID 75 (G): CA 46.072 46.072 45.878 0.194 RESID 75 (G): H 7.994 7.994 8.466 -0.472 RESID 76 (D): N 118.815 118.815 119.281 -0.466 RESID 76 (D): HA 4.414 4.414 4.448 -0.034 RESID 76 (D): C 177.362 177.362 175.109 2.253 RESID 76 (D): CA 56.123 56.123 53.211 2.912 RESID 76 (D): CB 42.451 42.451 42.270 0.181 RESID 76 (D): H 6.956 6.956 7.428 -0.472 RESID 77 (L): N 128.720 128.720 122.026 6.694 RESID 77 (L): HA 4.355 4.355 4.550 -0.195 RESID 77 (L): C 179.412 179.412 177.445 1.967 RESID 77 (L): CA 56.134 56.134 54.237 1.897 RESID 77 (L): CB 44.842 44.842 43.154 1.688 RESID 77 (L): H 8.694 8.694 8.331 0.363 RESID 78 (G): N 109.695 109.695 107.796 1.899 RESID 78 (G): C 173.473 173.473 174.751 -1.278 RESID 78 (G): CA 45.346 45.346 44.931 0.416 RESID 78 (G): H 8.682 8.682 7.604 1.078 RESID 79 (F): N 115.646 115.646 115.101 0.545 RESID 79 (F): HA 5.219 5.219 3.860 1.359 RESID 79 (F): C 178.904 178.904 174.957 3.947 RESID 79 (F): CA 59.456 59.456 59.520 -0.064 RESID 79 (F): CB 41.817 41.817 38.196 3.621 RESID 79 (F): H 8.203 8.203 7.374 0.829 RESID 80 (F): N 119.508 119.508 116.073 3.435 RESID 80 (F): HA 5.137 5.137 4.927 0.210 RESID 80 (F): C 174.331 174.331 173.588 0.743 RESID 80 (F): CA 56.896 56.896 56.378 0.518 RESID 80 (F): CB 42.463 42.463 41.022 1.441 RESID 80 (F): H 9.112 9.112 8.737 0.375 RESID 81 (S): N 116.578 116.578 115.767 0.811 RESID 81 (S): HA 4.957 4.957 4.923 0.034 RESID 81 (S): C 176.191 176.191 175.572 0.619 RESID 81 (S): CA 58.065 58.065 57.347 0.718 RESID 81 (S): CB 66.514 66.514 63.934 2.580 RESID 81 (S): H 8.930 8.930 9.540 -0.610 RESID 82 (S): N 118.715 118.715 117.568 1.147 RESID 82 (S): HA 4.420 4.420 4.393 0.027 RESID 82 (S): C 176.946 176.946 176.289 0.657 RESID 82 (S): CA 60.988 60.988 60.474 0.514 RESID 82 (S): CB 64.242 64.242 62.675 1.567 RESID 82 (S): H 8.751 8.751 8.690 0.061 RESID 83 (G): N 117.069 117.069 108.664 8.405 RESID 83 (G): C 175.628 175.628 173.946 1.682 RESID 83 (G): CA 46.632 46.632 44.632 2.000 RESID 83 (G): H 10.009 10.009 8.264 1.745 RESID 84 (E): N 120.322 120.322 120.916 -0.594 RESID 84 (E): HA 4.231 4.231 4.348 -0.117 RESID 84 (E): C 178.456 178.456 176.706 1.750 RESID 84 (E): CA 59.727 59.727 56.949 2.779 RESID 84 (E): CB 32.721 32.721 30.499 2.222 RESID 84 (E): H 7.812 7.812 8.008 -0.196 RESID 85 (M): N 117.156 117.156 116.334 0.822 RESID 85 (M): HA 4.569 4.569 4.712 -0.143 RESID 85 (M): C 176.991 176.991 175.539 1.452 RESID 85 (M): CA 53.174 53.174 53.752 -0.577 RESID 85 (M): CB 34.386 34.386 33.975 0.411 RESID 85 (M): H 8.601 8.601 7.547 1.054 RESID 86 (M): N 119.413 119.413 119.435 -0.022 RESID 86 (M): HA 4.273 4.273 4.591 -0.318 RESID 86 (M): C 178.979 178.979 177.388 1.591 RESID 86 (M): CA 58.320 58.320 53.822 4.498 RESID 86 (M): CB 34.339 34.339 33.128 1.211 RESID 86 (M): H 8.413 8.413 8.382 0.031 RESID 87 (K): N 126.834 126.834 123.737 3.097 RESID 87 (K): HA 4.740 4.740 4.193 0.547 RESID 87 (K): C 175.267 175.267 176.815 -1.548 RESID 87 (K): CA 62.461 62.461 60.679 1.782 RESID 87 (K): CB 31.435 31.435 29.927 1.508 RESID 87 (K): H 9.099 9.099 8.924 0.175 RESID 88 (P): HA 4.465 4.465 4.339 0.126 RESID 88 (P): C 180.671 180.671 178.669 2.002 RESID 88 (P): CA 66.743 66.743 65.530 1.213 RESID 88 (P): CB 32.256 32.256 31.427 0.829 RESID 89 (F): N 116.583 116.583 120.601 -4.018 RESID 89 (F): HA 3.647 3.647 4.136 -0.489 RESID 89 (F): C 177.086 177.086 177.096 -0.010 RESID 89 (F): CA 61.484 61.484 60.446 1.038 RESID 89 (F): CB 41.510 41.510 39.134 2.376 RESID 89 (F): H 7.102 7.102 7.516 -0.414 RESID 90 (E): N 120.506 120.506 119.906 0.600 RESID 90 (E): HA 3.724 3.724 3.638 0.086 RESID 90 (E): C 179.102 179.102 178.482 0.620 RESID 90 (E): CA 61.857 61.857 59.702 2.155 RESID 90 (E): CB 30.784 30.784 29.253 1.531 RESID 90 (E): H 8.126 8.126 8.821 -0.695 RESID 91 (D): N 118.355 118.355 119.193 -0.838 RESID 91 (D): HA 4.235 4.235 4.345 -0.110 RESID 91 (D): C 180.067 180.067 178.112 1.955 RESID 91 (D): CA 58.304 58.304 57.331 0.973 RESID 91 (D): CB 41.026 41.026 40.681 0.345 RESID 91 (D): H 9.121 9.121 8.319 0.802 RESID 92 (A): N 121.718 121.718 120.774 0.944 RESID 92 (A): HA 4.072 4.072 4.144 -0.072 RESID 92 (A): C 181.131 181.131 179.509 1.622 RESID 92 (A): CA 55.845 55.845 54.483 1.361 RESID 92 (A): CB 20.099 20.099 18.456 1.643 RESID 92 (A): H 7.154 7.154 7.251 -0.097 RESID 93 (V): N 117.315 117.315 118.242 -0.927 RESID 93 (V): HA 3.415 3.415 3.474 -0.059 RESID 93 (V): C 178.908 178.908 178.184 0.724 RESID 93 (V): CA 67.754 67.754 65.827 1.927 RESID 93 (V): CB 32.349 32.349 31.230 1.119 RESID 93 (V): H 7.797 7.797 7.347 0.450 RESID 94 (R): N 116.826 116.826 119.461 -2.635 RESID 94 (R): HA 3.854 3.854 4.085 -0.231 RESID 94 (R): C 177.858 177.858 177.627 0.231 RESID 94 (R): CA 60.466 60.466 58.644 1.822 RESID 94 (R): CB 31.088 31.088 30.297 0.791 RESID 94 (R): H 8.154 8.154 7.904 0.250 RESID 95 (A): N 118.849 118.849 121.970 -3.121 RESID 95 (A): HA 4.293 4.293 4.196 0.097 RESID 95 (A): C 178.452 178.452 177.379 1.073 RESID 95 (A): CA 53.477 53.477 53.540 -0.063 RESID 95 (A): CB 20.147 20.147 18.905 1.242 RESID 95 (A): H 7.067 7.067 7.450 -0.383 RESID 96 (L): N 120.871 120.871 114.129 6.742 RESID 96 (L): HA 4.514 4.514 4.813 -0.299 RESID 96 (L): C 179.045 179.045 175.662 3.383 RESID 96 (L): CA 55.163 55.163 52.773 2.389 RESID 96 (L): CB 44.932 44.932 43.673 1.259 RESID 96 (L): H 7.396 7.396 7.486 -0.090 RESID 97 (K): N 121.289 121.289 120.484 0.805 RESID 97 (K): HA 4.408 4.408 4.361 0.047 RESID 97 (K): C 178.629 178.629 176.156 2.473 RESID 97 (K): CA 56.294 56.294 55.171 1.123 RESID 97 (K): CB 33.395 33.395 34.529 -1.133 RESID 97 (K): H 8.274 8.274 7.984 0.290 RESID 98 (I): N 122.343 122.343 121.523 0.820 RESID 98 (I): HA 3.065 3.065 3.694 -0.629 RESID 98 (I): C 178.406 178.406 176.751 1.655 RESID 98 (I): CA 66.294 66.294 63.497 2.797 RESID 98 (I): CB 38.162 38.162 36.502 1.659 RESID 98 (I): H 8.396 8.396 8.497 -0.101 RESID 99 (G): N 118.074 118.074 116.211 1.863 RESID 99 (G): C 174.605 174.605 174.417 0.188 RESID 99 (G): CA 46.173 46.173 44.646 1.527 RESID 99 (G): H 8.988 8.988 8.663 0.325 RESID 100 (D): N 121.984 121.984 122.427 -0.443 RESID 100 (D): HA 4.795 4.795 4.852 -0.057 RESID 100 (D): C 175.344 175.344 175.143 0.201 RESID 100 (D): CA 55.037 55.037 55.320 -0.283 RESID 100 (D): CB 43.953 43.953 42.380 1.573 RESID 100 (D): H 7.978 7.978 8.297 -0.319 RESID 101 (I): N 117.483 117.483 121.587 -4.104 RESID 101 (I): HA 5.160 5.160 4.647 0.513 RESID 101 (I): C 178.147 178.147 175.777 2.370 RESID 101 (I): CA 60.336 60.336 60.544 -0.207 RESID 101 (I): CB 41.293 41.293 40.650 0.643 RESID 101 (I): H 8.048 8.048 8.439 -0.391 RESID 102 (S): N 126.778 126.778 124.794 1.984 RESID 102 (S): HA 4.526 4.526 4.991 -0.465 RESID 102 (S): C 172.735 172.735 173.135 -0.400 RESID 102 (S): CA 59.441 59.441 56.493 2.948 RESID 102 (S): CB 64.572 64.572 63.105 1.467 RESID 102 (S): H 9.722 9.722 9.187 0.535 RESID 103 (P): HA 4.819 4.819 4.548 0.271 RESID 103 (P): C 176.647 176.647 176.849 -0.202 RESID 103 (P): CA 63.128 63.128 62.385 0.743 RESID 103 (P): CB 33.439 33.439 32.429 1.010 RESID 104 (I): N 120.048 120.048 119.314 0.734 RESID 104 (I): HA 4.307 4.307 4.494 -0.187 RESID 104 (I): C 178.021 178.021 176.220 1.801 RESID 104 (I): CA 65.141 65.141 60.722 4.418 RESID 104 (I): CB 38.970 38.970 37.097 1.873 RESID 104 (I): H 8.199 8.199 8.262 -0.063 RESID 105 (V): N 130.676 130.676 128.545 2.131 RESID 105 (V): HA 4.357 4.357 4.415 -0.058 RESID 105 (V): C 175.118 175.118 174.769 0.349 RESID 105 (V): CA 61.807 61.807 61.220 0.587 RESID 105 (V): CB 37.383 37.383 33.786 3.597 RESID 105 (V): H 9.285 9.285 9.262 0.023 RESID 106 (Q): N 128.464 128.464 127.397 1.067 RESID 106 (Q): HA 5.449 5.449 4.814 0.635 RESID 106 (Q): C 176.704 176.704 175.947 0.757 RESID 106 (Q): CA 56.060 56.060 56.805 -0.745 RESID 106 (Q): CB 31.032 31.032 29.609 1.423 RESID 106 (Q): H 8.900 8.900 8.817 0.083 RESID 107 (T): N 116.680 116.680 118.397 -1.717 RESID 107 (T): HA 4.978 4.978 4.718 0.260 RESID 107 (T): C 177.189 177.189 174.907 2.282 RESID 107 (T): CA 61.836 61.836 59.937 1.899 RESID 107 (T): CB 73.663 73.663 69.858 3.805 RESID 107 (T): H 9.275 9.275 8.783 0.492 RESID 108 (D): N 119.651 119.651 120.443 -0.792 RESID 108 (D): HA 4.578 4.578 4.472 0.106 RESID 108 (D): C 179.034 179.034 177.301 1.733 RESID 108 (D): CA 57.955 57.955 57.447 0.508 RESID 108 (D): CB 42.016 42.016 40.963 1.053 RESID 108 (D): H 8.945 8.945 8.621 0.324 RESID 109 (S): N 114.257 114.257 112.213 2.044 RESID 109 (S): HA 4.642 4.642 4.355 0.287 RESID 109 (S): C 177.224 177.224 174.685 2.539 RESID 109 (S): CA 62.788 62.788 59.996 2.792 RESID 109 (S): CB 64.767 64.767 63.658 1.109 RESID 109 (S): H 8.968 8.968 8.260 0.708 RESID 110 (G): N 111.288 111.288 106.991 4.297 RESID 110 (G): C 169.468 169.468 172.233 -2.765 RESID 110 (G): CA 46.698 46.698 45.510 1.188 RESID 110 (G): H 7.829 7.829 7.308 0.521 RESID 111 (L): N 122.506 122.506 121.562 0.944 RESID 111 (L): HA 5.371 5.371 4.822 0.549 RESID 111 (L): C 175.948 175.948 175.553 0.395 RESID 111 (L): CA 54.276 54.276 54.030 0.246 RESID 111 (L): CB 45.775 45.775 45.050 0.725 RESID 111 (L): H 8.143 8.143 8.511 -0.368 RESID 112 (H): N 119.518 119.518 121.241 -1.723 RESID 112 (H): HA 6.095 6.095 5.784 0.311 RESID 112 (H): C 179.186 179.186 174.703 4.483 RESID 112 (H): CA 55.380 55.380 54.986 0.394 RESID 112 (H): CB 33.838 33.838 33.775 0.063 RESID 112 (H): H 9.764 9.764 8.501 1.263 RESID 113 (I): N 113.128 113.128 119.742 -6.614 RESID 113 (I): HA 4.459 4.459 5.180 -0.721 RESID 113 (I): C 176.666 176.666 174.365 2.301 RESID 113 (I): CA 64.437 64.437 59.955 4.482 RESID 113 (I): CB 42.736 42.736 40.201 2.535 RESID 113 (I): H 8.117 8.117 8.386 -0.269 RESID 114 (I): N 125.121 125.121 123.845 1.276 RESID 114 (I): HA 4.770 4.770 5.156 -0.386 RESID 114 (I): C 173.792 173.792 174.331 -0.539 RESID 114 (I): CA 61.984 61.984 59.981 2.003 RESID 114 (I): CB 43.683 43.683 42.103 1.580 RESID 114 (I): H 8.604 8.604 8.757 -0.153 RESID 115 (K): N 127.966 127.966 123.808 4.158 RESID 115 (K): HA 5.173 5.173 5.534 -0.361 RESID 115 (K): C 177.267 177.267 175.160 2.107 RESID 115 (K): CA 54.375 54.375 53.937 0.438 RESID 115 (K): CB 36.513 36.513 36.489 0.024 RESID 115 (K): H 9.075 9.075 8.996 0.079 RESID 116 (R): N 126.762 126.762 123.249 3.513 RESID 116 (R): HA 4.335 4.335 4.205 0.130 RESID 116 (R): C 176.109 176.109 176.254 -0.145 RESID 116 (R): CA 58.823 58.823 56.894 1.929 RESID 116 (R): CB 31.857 31.857 30.983 0.874 RESID 116 (R): H 7.830 7.830 8.696 -0.866 RESID 117 (L): N 128.545 128.545 126.511 2.034 RESID 117 (L): HA 4.623 4.623 4.565 0.058 RESID 117 (L): C 176.857 176.857 175.871 0.986 RESID 117 (L): CA 55.992 55.992 54.304 1.688 RESID 117 (L): CB 45.139 45.139 43.418 1.721 RESID 117 (L): H 8.534 8.534 8.983 -0.449 N HA C CA CB H RESID 6 (E): 4.705 -0.212 1.855 2.400 1.101 0.513 RESID 7 (K): 3.863 0.284 1.570 -0.167 4.088 -0.260 RESID 8 (L): 0.568 -0.420 1.856 2.422 -0.108 -0.368 RESID 9 (R): -3.750 1.088 1.922 2.349 2.001 -0.425 RESID 10 (A): -0.887 0.010 -0.806 0.505 2.293 -1.002 RESID 11 (A): -2.460 1.173 2.385 0.065 3.001 0.427 RESID 12 (H): -0.710 0.753 -0.162 1.267 5.664 1.632 RESID 13 (L): 5.007 -1.079 -0.765 3.196 -0.530 -0.176 RESID 14 (L): -0.208 -0.432 1.031 0.189 1.098 -0.898 RESID 15 (V): 0.831 0.022 2.034 2.308 1.299 1.063 RESID 16 (K): -1.374 0.008 0.588 2.657 4.916 0.420 RESID 17 (F): -4.387 0.367 -0.169 2.169 0.679 0.566 RESID 18 (S): 2.190 -0.297 3.872 1.472 1.102 0.321 RESID 19 (G): ----- ----- 0.794 1.260 ----- ----- RESID 20 (S): 5.677 0.021 -0.293 4.357 0.908 0.007 RESID 21 (R): 5.394 0.003 0.735 1.491 -0.415 0.449 RESID 22 (N): 0.096 0.271 ----- 0.174 0.423 0.914 RESID 23 (P): ----- -0.240 0.923 2.227 -0.888 ----- RESID 24 (V): 11.416 -0.169 1.994 3.229 0.020 1.359 RESID 25 (S): 2.674 -0.791 3.184 3.556 -2.304 0.695 RESID 26 (R): 7.642 0.394 -0.929 0.438 1.058 -0.049 RESID 27 (R): 3.272 -0.408 0.110 0.282 2.703 -0.804 RESID 28 (T): 18.176 -0.159 0.691 -0.115 0.117 -0.557 RESID 29 (G): -2.104 ----- 0.903 0.599 ----- -1.069 RESID 30 (D): 0.523 -0.091 2.291 0.558 0.236 -0.236 RESID 31 (S): 0.313 -0.344 4.879 1.056 -2.002 1.097 RESID 32 (T): 3.491 0.009 2.645 1.458 0.927 -0.639 RESID 33 (A): 1.583 -0.536 1.323 3.235 1.688 -0.255 RESID 34 (D): -3.665 0.069 0.855 0.103 -1.026 0.780 RESID 35 (V): 3.246 -0.227 3.496 3.575 -0.642 -0.087 RESID 36 (T): 2.374 -0.275 0.505 2.811 1.020 0.121 RESID 37 (Y): 1.681 -0.344 1.007 1.971 2.712 0.324 RESID 38 (E): -3.712 0.251 2.116 2.437 1.377 1.149 RESID 39 (D): 0.599 0.075 1.579 0.991 0.670 0.078 RESID 40 (A): 3.358 -0.195 0.461 1.102 1.161 0.194 RESID 41 (I): -0.003 -0.102 1.213 -0.643 -0.369 -0.049 RESID 42 (K): 1.248 0.145 2.300 0.872 1.484 -0.338 RESID 43 (E): 1.653 0.285 1.023 0.802 1.217 0.334 RESID 44 (L): 0.416 -0.013 1.005 0.395 1.319 0.534 RESID 45 (Q): 2.557 -0.199 1.254 2.043 0.451 0.989 RESID 46 (K): 0.365 -0.020 2.251 1.476 0.388 0.497 RESID 47 (W): -1.837 -0.267 0.743 2.827 0.024 -0.734 RESID 48 (S): 1.708 0.011 1.073 2.068 ----- 0.463 RESID 49 (Q): -1.421 0.098 1.794 0.931 0.489 0.431 RESID 50 (R): 1.619 -0.241 0.204 1.468 1.627 -0.437 RESID 51 (I): 2.211 0.180 3.768 -0.067 2.759 -0.608 RESID 52 (A): 3.374 0.056 2.537 2.290 0.374 1.006 RESID 53 (S): -2.735 0.097 0.389 0.825 0.896 -0.128 RESID 54 (G): 1.783 ----- 0.814 1.596 ----- -0.380 RESID 55 (E): 1.712 -0.122 0.805 1.694 1.337 0.208 RESID 56 (V): 0.345 -0.056 0.711 -0.034 0.703 -0.236 RESID 57 (S): 5.808 -0.138 0.698 1.593 0.928 0.376 RESID 58 (F): 0.953 -0.464 0.713 1.586 1.897 0.216 RESID 59 (E): -1.666 0.000 1.738 1.188 1.185 0.798 RESID 60 (E): 3.461 -0.026 1.152 1.161 1.982 0.420 RESID 61 (A): 1.481 0.416 0.434 1.430 2.656 0.578 RESID 62 (A): -0.507 -0.343 1.234 1.501 -0.490 0.076 RESID 63 (S): 1.521 0.404 0.604 1.121 1.276 0.246 RESID 64 (Q): -1.132 -0.221 1.451 0.584 1.844 0.065 RESID 65 (R): -1.795 -0.060 -0.149 -2.301 1.635 -0.920 RESID 66 (S): -1.362 -0.403 2.014 1.323 2.392 0.821 RESID 67 (D): -2.245 0.515 0.091 -0.842 2.263 0.866 RESID 68 (C): 6.350 -0.051 0.645 0.123 0.828 0.195 RESID 69 (G): 5.640 ----- 0.627 1.434 ----- -0.266 RESID 70 (S): 2.337 0.167 2.303 1.386 1.873 1.783 RESID 71 (Y): 7.711 -0.391 0.083 2.553 0.084 0.043 RESID 72 (A): 0.604 -0.283 0.340 0.574 0.915 -1.339 RESID 73 (S): 1.249 0.480 1.721 -1.804 0.638 0.290 RESID 74 (G): 2.427 ----- -0.060 3.588 ----- 0.059 RESID 75 (G): 17.903 ----- 2.832 0.194 ----- -0.472 RESID 76 (D): -0.466 -0.034 2.253 2.912 0.181 -0.472 RESID 77 (L): 6.694 -0.195 1.967 1.897 1.688 0.363 RESID 78 (G): 1.899 ----- -1.278 0.416 ----- 1.078 RESID 79 (F): 0.545 1.359 3.947 -0.064 3.621 0.829 RESID 80 (F): 3.435 0.210 0.743 0.518 1.441 0.375 RESID 81 (S): 0.811 0.034 0.619 0.718 2.580 -0.610 RESID 82 (S): 1.147 0.027 0.657 0.514 1.567 0.061 RESID 83 (G): 8.405 ----- 1.682 2.000 ----- 1.745 RESID 84 (E): -0.594 -0.117 1.750 2.779 2.222 -0.196 RESID 85 (M): 0.822 -0.143 1.452 -0.577 0.411 1.054 RESID 86 (M): -0.022 -0.318 1.591 4.498 1.211 0.031 RESID 87 (K): 3.097 0.547 -1.548 1.782 1.508 0.175 RESID 88 (P): ----- 0.126 2.002 1.213 0.829 ----- RESID 89 (F): -4.018 -0.489 -0.010 1.038 2.376 -0.414 RESID 90 (E): 0.600 0.086 0.620 2.155 1.531 -0.695 RESID 91 (D): -0.838 -0.110 1.955 0.973 0.345 0.802 RESID 92 (A): 0.944 -0.072 1.622 1.361 1.643 -0.097 RESID 93 (V): -0.927 -0.059 0.724 1.927 1.119 0.450 RESID 94 (R): -2.635 -0.231 0.231 1.822 0.791 0.250 RESID 95 (A): -3.121 0.097 1.073 -0.063 1.242 -0.383 RESID 96 (L): 6.742 -0.299 3.383 2.389 1.259 -0.090 RESID 97 (K): 0.805 0.047 2.473 1.123 -1.133 0.290 RESID 98 (I): 0.820 -0.629 1.655 2.797 1.659 -0.101 RESID 99 (G): 1.863 ----- 0.188 1.527 ----- 0.325 RESID 100 (D): -0.443 -0.057 0.201 -0.283 1.573 -0.319 RESID 101 (I): -4.104 0.513 2.370 -0.207 0.643 -0.391 RESID 102 (S): 1.984 -0.465 -0.400 2.948 1.467 0.535 RESID 103 (P): ----- 0.271 -0.202 0.743 1.010 ----- RESID 104 (I): 0.734 -0.187 1.801 4.418 1.873 -0.063 RESID 105 (V): 2.131 -0.058 0.349 0.587 3.597 0.023 RESID 106 (Q): 1.067 0.635 0.757 -0.745 1.423 0.083 RESID 107 (T): -1.717 0.260 2.282 1.899 3.805 0.492 RESID 108 (D): -0.792 0.106 1.733 0.508 1.053 0.324 RESID 109 (S): 2.044 0.287 2.539 2.792 1.109 0.708 RESID 110 (G): 4.297 ----- -2.765 1.188 ----- 0.521 RESID 111 (L): 0.944 0.549 0.395 0.246 0.725 -0.368 RESID 112 (H): -1.723 0.311 4.483 0.394 0.063 1.263 RESID 113 (I): -6.614 -0.721 2.301 4.482 2.535 -0.269 RESID 114 (I): 1.276 -0.386 -0.539 2.003 1.580 -0.153 RESID 115 (K): 4.158 -0.361 2.107 0.438 0.024 0.079 RESID 116 (R): 3.513 0.130 -0.145 1.929 0.874 -0.866 RESID 117 (L): 2.034 0.058 0.986 1.688 1.721 -0.449 DATA CS_STAT_INFO N RMS: 3.994 ppm Count: 109 Average Difference: -1.502 +/- 3.718 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 103 Average Difference: 0.012 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.714 ppm Count: 112 Average Difference: -1.191 +/- 1.238 ppm DATA CS_STAT_INFO CA RMS: 1.851 ppm Count: 113 Average Difference: -1.352 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 1.737 ppm Count: 102 Average Difference: -1.210 +/- 1.253 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 109 Average Difference: -0.152 +/- 0.614 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (S): N 117.478 117.478 115.851 1.627 RESID 5 (S): HA 4.393 4.393 4.262 0.131 RESID 5 (S): C 175.466 175.466 175.745 -0.279 RESID 5 (S): CA 59.622 59.622 60.243 -0.621 RESID 5 (S): CB 64.896 64.896 63.494 1.402 RESID 5 (S): H 8.317 8.317 8.506 -0.189 RESID 6 (E): N 123.783 123.783 117.241 6.542 RESID 6 (E): HA 4.278 4.278 4.420 -0.142 RESID 6 (E): C 177.189 177.189 175.172 2.017 RESID 6 (E): CA 57.791 57.791 56.338 1.453 RESID 6 (E): CB 31.568 31.568 30.515 1.053 RESID 6 (E): H 8.359 8.359 8.084 0.275 RESID 7 (K): N 122.875 122.875 121.758 1.117 RESID 7 (K): HA 4.514 4.514 5.077 -0.563 RESID 7 (K): C 176.557 176.557 175.648 0.909 RESID 7 (K): CA 56.826 56.826 55.885 0.941 RESID 7 (K): CB 35.393 35.393 32.487 2.906 RESID 7 (K): H 8.193 8.193 7.897 0.296 RESID 8 (L): N 123.258 123.258 124.104 -0.846 RESID 8 (L): HA 4.394 4.394 4.595 -0.201 RESID 8 (L): C 175.699 175.699 174.125 1.574 RESID 8 (L): CA 54.542 54.542 52.119 2.423 RESID 8 (L): CB 46.512 46.512 45.739 0.774 RESID 8 (L): H 8.265 8.265 8.599 -0.334 RESID 9 (R): N 117.197 117.197 120.920 -3.723 RESID 9 (R): HA 4.604 4.604 4.668 -0.064 RESID 9 (R): C 175.633 175.633 173.926 1.707 RESID 9 (R): CA 57.175 57.175 55.130 2.045 RESID 9 (R): CB 35.420 35.420 33.764 1.656 RESID 9 (R): H 7.759 7.759 8.253 -0.494 RESID 10 (A): N 126.954 126.954 126.636 0.318 RESID 10 (A): HA 5.140 5.140 5.019 0.121 RESID 10 (A): C 174.004 174.004 174.471 -0.467 RESID 10 (A): CA 51.867 51.867 51.472 0.395 RESID 10 (A): CB 25.007 25.007 23.029 1.978 RESID 10 (A): H 7.637 7.637 8.615 -0.978 RESID 11 (A): N 122.081 122.081 122.834 -0.753 RESID 11 (A): HA 5.790 5.790 4.626 1.164 RESID 11 (A): C 177.446 177.446 174.983 2.463 RESID 11 (A): CA 50.276 50.276 50.046 0.230 RESID 11 (A): CB 23.621 23.621 20.682 2.939 RESID 11 (A): H 8.991 8.991 8.767 0.224 RESID 12 (H): N 118.002 118.002 119.288 -1.286 RESID 12 (H): HA 6.129 6.129 5.602 0.527 RESID 12 (H): C 172.689 172.689 172.948 -0.259 RESID 12 (H): CA 55.096 55.096 53.498 1.598 RESID 12 (H): CB 38.732 38.732 33.138 5.594 RESID 12 (H): H 9.489 9.489 7.939 1.550 RESID 13 (L): N 126.276 126.276 120.559 5.717 RESID 13 (L): HA 3.906 3.906 4.981 -1.075 RESID 13 (L): C 174.163 174.163 174.710 -0.547 RESID 13 (L): CA 56.703 56.703 53.312 3.391 RESID 13 (L): CB 45.567 45.567 46.073 -0.506 RESID 13 (L): H 8.866 8.866 9.291 -0.425 RESID 14 (L): N 127.134 127.134 127.489 -0.355 RESID 14 (L): HA 4.738 4.738 5.171 -0.433 RESID 14 (L): C 175.626 175.626 174.780 0.846 RESID 14 (L): CA 53.603 53.603 53.365 0.238 RESID 14 (L): CB 45.695 45.695 44.446 1.250 RESID 14 (L): H 7.762 7.762 8.492 -0.730 RESID 15 (V): N 129.450 129.450 127.875 1.575 RESID 15 (V): HA 4.410 4.410 4.389 0.021 RESID 15 (V): C 177.055 177.055 174.755 2.300 RESID 15 (V): CA 62.841 62.841 61.299 1.542 RESID 15 (V): CB 34.389 34.389 34.593 -0.204 RESID 15 (V): H 9.667 9.667 8.667 1.000 RESID 16 (K): N 127.188 127.188 126.089 1.099 RESID 16 (K): HA 4.482 4.482 4.497 -0.015 RESID 16 (K): C 176.034 176.034 175.633 0.401 RESID 16 (K): CA 58.166 58.166 55.102 3.063 RESID 16 (K): CB 37.794 37.794 34.820 2.974 RESID 16 (K): H 9.138 9.138 8.487 0.651 RESID 17 (F): N 117.138 117.138 120.960 -3.822 RESID 17 (F): HA 5.254 5.254 4.927 0.327 RESID 17 (F): C 176.588 176.588 176.567 0.021 RESID 17 (F): CA 57.588 57.588 55.092 2.496 RESID 17 (F): CB 40.359 40.359 39.695 0.664 RESID 17 (F): H 8.617 8.617 8.100 0.517 RESID 18 (S): N 120.047 120.047 116.289 3.758 RESID 18 (S): HA 4.019 4.019 4.133 -0.114 RESID 18 (S): C 180.099 180.099 175.982 4.117 RESID 18 (S): CA 62.865 62.865 61.777 1.088 RESID 18 (S): CB 64.300 64.300 63.204 1.096 RESID 18 (S): H 9.437 9.437 9.059 0.378 RESID 19 (G): C 175.458 175.458 174.527 0.931 RESID 19 (G): CA 45.782 45.782 44.845 0.937 RESID 20 (S): N 120.550 120.550 114.657 5.893 RESID 20 (S): HA 3.839 3.839 4.011 -0.172 RESID 20 (S): C 174.702 174.702 175.322 -0.620 RESID 20 (S): CA 62.099 62.099 58.289 3.810 RESID 20 (S): CB 65.081 65.081 63.547 1.534 RESID 20 (S): H 7.236 7.236 7.258 -0.022 RESID 21 (R): N 123.998 123.998 121.860 2.138 RESID 21 (R): HA 4.063 4.063 4.050 0.013 RESID 21 (R): C 177.005 177.005 176.150 0.855 RESID 21 (R): CA 59.595 59.595 58.098 1.497 RESID 21 (R): CB 30.106 30.106 30.410 -0.304 RESID 21 (R): H 8.544 8.544 8.433 0.111 RESID 22 (N): N 116.403 116.403 115.998 0.405 RESID 22 (N): HA 5.264 5.264 4.994 0.270 RESID 22 (N): CA 50.820 50.820 50.876 -0.056 RESID 22 (N): CB 40.496 40.496 40.273 0.223 RESID 22 (N): H 8.412 8.412 7.732 0.680 RESID 23 (P): HA 4.338 4.338 4.746 -0.408 RESID 23 (P): C 176.381 176.381 175.144 1.237 RESID 23 (P): CA 64.564 64.564 62.279 2.285 RESID 23 (P): CB 29.310 29.310 29.967 -0.657 RESID 24 (V): N 126.905 126.905 114.533 12.372 RESID 24 (V): HA 4.348 4.348 4.417 -0.069 RESID 24 (V): C 176.393 176.393 174.132 2.261 RESID 24 (V): CA 62.839 62.839 59.366 3.473 RESID 24 (V): CB 35.986 35.986 35.321 0.665 RESID 24 (V): H 8.810 8.810 7.322 1.488 RESID 25 (S): N 121.164 121.164 116.127 5.037 RESID 25 (S): HA 4.296 4.296 4.801 -0.505 RESID 25 (S): C 178.264 178.264 175.087 3.177 RESID 25 (S): CA 59.682 59.682 55.741 3.941 RESID 25 (S): CB 64.553 64.553 66.052 -1.500 RESID 25 (S): H 8.657 8.657 8.001 0.656 RESID 26 (R): N 129.578 129.578 126.138 3.440 RESID 26 (R): HA 4.344 4.344 3.961 0.383 RESID 26 (R): C 176.541 176.541 177.503 -0.962 RESID 26 (R): CA 57.260 57.260 56.716 0.544 RESID 26 (R): CB 29.882 29.882 29.034 0.848 RESID 26 (R): H 8.837 8.837 8.943 -0.106 RESID 27 (R): N 119.514 119.514 117.318 2.196 RESID 27 (R): HA 3.790 3.790 4.172 -0.382 RESID 27 (R): C 177.905 177.905 177.769 0.136 RESID 27 (R): CA 58.816 58.816 58.593 0.223 RESID 27 (R): CB 33.064 33.064 30.343 2.721 RESID 27 (R): H 7.439 7.439 7.398 0.041 RESID 28 (T): N 127.221 127.221 108.532 18.689 RESID 28 (T): HA 4.258 4.258 4.429 -0.171 RESID 28 (T): C 177.078 177.078 176.336 0.742 RESID 28 (T): CA 62.291 62.291 62.360 -0.069 RESID 28 (T): CB 71.224 71.224 71.450 -0.226 RESID 28 (T): H 7.088 7.088 7.914 -0.826 RESID 29 (G): N 110.483 110.483 112.904 -2.421 RESID 29 (G): C 174.471 174.471 173.608 0.863 RESID 29 (G): CA 46.469 46.469 45.870 0.599 RESID 29 (G): H 7.678 7.678 8.771 -1.093 RESID 30 (D): N 120.302 120.302 119.107 1.195 RESID 30 (D): HA 4.763 4.763 4.887 -0.124 RESID 30 (D): C 177.147 177.147 175.280 1.867 RESID 30 (D): CA 54.763 54.763 54.356 0.407 RESID 30 (D): CB 42.950 42.950 42.984 -0.034 RESID 30 (D): H 8.128 8.128 8.256 -0.128 RESID 31 (S): N 113.726 113.726 113.500 0.226 RESID 31 (S): HA 4.629 4.629 4.970 -0.341 RESID 31 (S): C 178.127 178.127 173.225 4.902 RESID 31 (S): CA 58.869 58.869 57.950 0.919 RESID 31 (S): CB 64.796 64.796 66.645 -1.849 RESID 31 (S): H 8.633 8.633 7.633 1.000 RESID 32 (T): N 120.655 120.655 116.529 4.126 RESID 32 (T): HA 4.589 4.589 4.536 0.053 RESID 32 (T): C 176.368 176.368 173.178 3.190 RESID 32 (T): CA 62.892 62.892 62.224 0.668 RESID 32 (T): CB 69.624 69.624 68.966 0.658 RESID 32 (T): H 8.397 8.397 8.752 -0.355 RESID 33 (A): N 124.923 124.923 123.930 0.993 RESID 33 (A): HA 3.795 3.795 4.394 -0.599 RESID 33 (A): C 177.708 177.708 176.876 0.832 RESID 33 (A): CA 55.828 55.828 52.106 3.722 RESID 33 (A): CB 19.849 19.849 17.599 2.250 RESID 33 (A): H 8.251 8.251 8.593 -0.342 RESID 34 (D): N 114.016 114.016 119.401 -5.385 RESID 34 (D): HA 4.731 4.731 4.704 0.027 RESID 34 (D): C 176.973 176.973 175.995 0.978 RESID 34 (D): CA 54.581 54.581 55.332 -0.751 RESID 34 (D): CB 41.900 41.900 42.674 -0.774 RESID 34 (D): H 8.398 8.398 8.167 0.231 RESID 35 (V): N 123.637 123.637 121.391 2.246 RESID 35 (V): HA 4.260 4.260 4.323 -0.063 RESID 35 (V): C 177.725 177.725 174.726 2.999 RESID 35 (V): CA 63.492 63.492 60.813 2.679 RESID 35 (V): CB 33.757 33.757 33.337 0.419 RESID 35 (V): H 7.323 7.323 7.474 -0.151 RESID 36 (T): N 121.552 121.552 118.762 2.790 RESID 36 (T): HA 4.642 4.642 4.554 0.088 RESID 36 (T): C 176.268 176.268 175.288 0.980 RESID 36 (T): CA 62.597 62.597 59.679 2.918 RESID 36 (T): CB 72.388 72.388 70.605 1.783 RESID 36 (T): H 9.078 9.078 8.025 1.053 RESID 37 (Y): N 122.486 122.486 119.095 3.391 RESID 37 (Y): HA 3.434 3.434 3.633 -0.199 RESID 37 (Y): C 177.216 177.216 177.586 -0.370 RESID 37 (Y): CA 63.041 63.041 59.814 3.227 RESID 37 (Y): CB 39.494 39.494 35.904 3.590 RESID 37 (Y): H 9.247 9.247 7.652 1.595 RESID 38 (E): N 116.626 116.626 120.212 -3.586 RESID 38 (E): HA 3.679 3.679 4.042 -0.363 RESID 38 (E): C 180.453 180.453 179.217 1.236 RESID 38 (E): CA 61.445 61.445 59.845 1.600 RESID 38 (E): CB 30.159 30.159 29.167 0.992 RESID 38 (E): H 8.782 8.782 8.568 0.214 RESID 39 (D): N 120.670 120.670 120.229 0.441 RESID 39 (D): HA 4.372 4.372 4.364 0.008 RESID 39 (D): C 180.015 180.015 178.460 1.555 RESID 39 (D): CA 58.219 58.219 57.296 0.923 RESID 39 (D): CB 41.234 41.234 40.667 0.567 RESID 39 (D): H 7.916 7.916 7.912 0.004 RESID 40 (A): N 126.126 126.126 122.981 3.145 RESID 40 (A): HA 3.840 3.840 4.050 -0.210 RESID 40 (A): C 179.923 179.923 179.493 0.430 RESID 40 (A): CA 56.345 56.345 55.248 1.097 RESID 40 (A): CB 19.853 19.853 18.667 1.186 RESID 40 (A): H 8.318 8.318 8.215 0.103 RESID 41 (I): N 118.850 118.850 118.918 -0.068 RESID 41 (I): HA 3.468 3.468 3.600 -0.132 RESID 41 (I): C 179.106 179.106 177.853 1.253 RESID 41 (I): CA 64.379 64.379 65.107 -0.728 RESID 41 (I): CB 37.291 37.291 37.797 -0.506 RESID 41 (I): H 8.151 8.151 8.403 -0.252 RESID 42 (K): N 120.585 120.585 119.486 1.099 RESID 42 (K): HA 3.984 3.984 3.883 0.101 RESID 42 (K): C 180.883 180.883 178.542 2.341 RESID 42 (K): CA 60.885 60.885 60.016 0.869 RESID 42 (K): CB 33.541 33.541 32.152 1.389 RESID 42 (K): H 7.519 7.519 7.761 -0.242 RESID 43 (E): N 121.167 121.167 119.834 1.333 RESID 43 (E): HA 4.316 4.316 4.026 0.290 RESID 43 (E): C 179.969 179.969 178.867 1.102 RESID 43 (E): CA 60.006 60.006 59.134 0.872 RESID 43 (E): CB 30.741 30.741 29.312 1.429 RESID 43 (E): H 7.911 7.911 7.715 0.196 RESID 44 (L): N 121.081 121.081 120.249 0.832 RESID 44 (L): HA 4.191 4.191 4.223 -0.032 RESID 44 (L): C 180.778 180.778 179.763 1.015 RESID 44 (L): CA 58.933 58.933 58.433 0.500 RESID 44 (L): CB 42.885 42.885 41.481 1.404 RESID 44 (L): H 8.424 8.424 7.755 0.669 RESID 45 (Q): N 121.129 121.129 119.336 1.793 RESID 45 (Q): HA 4.029 4.029 4.130 -0.101 RESID 45 (Q): C 179.911 179.911 178.785 1.126 RESID 45 (Q): CA 60.359 60.359 58.552 1.807 RESID 45 (Q): CB 29.022 29.022 28.361 0.661 RESID 45 (Q): H 8.971 8.971 8.142 0.829 RESID 46 (K): N 121.830 121.830 121.008 0.822 RESID 46 (K): HA 4.007 4.007 3.943 0.064 RESID 46 (K): C 180.898 180.898 178.726 2.172 RESID 46 (K): CA 60.644 60.644 59.345 1.299 RESID 46 (K): CB 32.464 32.464 32.066 0.399 RESID 46 (K): H 7.769 7.769 7.508 0.261 RESID 47 (W): N 119.737 119.737 120.923 -1.186 RESID 47 (W): HA 3.956 3.956 4.226 -0.270 RESID 47 (W): C 179.173 179.173 178.546 0.627 RESID 47 (W): CA 63.046 63.046 59.839 3.207 RESID 47 (W): CB 29.615 29.615 29.512 0.103 RESID 47 (W): H 8.002 8.002 8.438 -0.436 RESID 48 (S): N 114.940 114.940 113.632 1.308 RESID 48 (S): HA 4.072 4.072 4.027 0.045 RESID 48 (S): C 178.249 178.249 177.084 1.165 RESID 48 (S): CA 63.707 63.707 61.654 2.054 RESID 48 (S): H 8.901 8.901 8.515 0.386 RESID 49 (Q): N 121.411 121.411 122.746 -1.335 RESID 49 (Q): HA 4.197 4.197 4.055 0.142 RESID 49 (Q): C 179.809 179.809 178.118 1.691 RESID 49 (Q): CA 59.859 59.859 59.018 0.841 RESID 49 (Q): CB 29.193 29.193 28.698 0.495 RESID 49 (Q): H 7.950 7.950 7.589 0.361 RESID 50 (R): N 121.809 121.809 119.931 1.878 RESID 50 (R): HA 4.051 4.051 4.130 -0.079 RESID 50 (R): C 179.464 179.464 179.285 0.179 RESID 50 (R): CA 61.047 61.047 59.612 1.435 RESID 50 (R): CB 31.993 31.993 30.448 1.546 RESID 50 (R): H 7.834 7.834 8.149 -0.315 RESID 51 (I): N 120.569 120.569 118.569 2.000 RESID 51 (I): HA 4.488 4.488 4.206 0.282 RESID 51 (I): C 181.848 181.848 178.013 3.835 RESID 51 (I): CA 64.563 64.563 64.561 0.002 RESID 51 (I): CB 40.693 40.693 37.957 2.736 RESID 51 (I): H 8.127 8.127 8.664 -0.537 RESID 52 (A): N 124.538 124.538 121.073 3.465 RESID 52 (A): HA 4.209 4.209 4.125 0.084 RESID 52 (A): C 181.120 181.120 178.712 2.408 RESID 52 (A): CA 56.419 56.419 54.293 2.126 RESID 52 (A): CB 19.416 19.416 18.984 0.432 RESID 52 (A): H 8.526 8.526 7.492 1.034 RESID 53 (S): N 111.097 111.097 113.834 -2.737 RESID 53 (S): HA 4.428 4.428 4.360 0.068 RESID 53 (S): C 176.608 176.608 176.252 0.356 RESID 53 (S): CA 60.248 60.248 59.454 0.794 RESID 53 (S): CB 65.098 65.098 64.274 0.824 RESID 53 (S): H 8.124 8.124 8.304 -0.180 RESID 54 (G): N 110.581 110.581 108.361 2.220 RESID 54 (G): C 175.699 175.699 174.670 1.029 RESID 54 (G): CA 46.431 46.431 44.786 1.645 RESID 54 (G): H 7.904 7.904 8.352 -0.448 RESID 55 (E): N 122.231 122.231 121.015 1.216 RESID 55 (E): HA 4.003 4.003 4.106 -0.103 RESID 55 (E): C 177.647 177.647 176.776 0.871 RESID 55 (E): CA 60.088 60.088 58.840 1.248 RESID 55 (E): CB 31.623 31.623 30.300 1.323 RESID 55 (E): H 8.204 8.204 7.972 0.232 RESID 56 (V): N 111.615 111.615 110.227 1.388 RESID 56 (V): HA 4.579 4.579 4.626 -0.047 RESID 56 (V): C 175.225 175.225 174.457 0.768 RESID 56 (V): CA 59.684 59.684 59.932 -0.249 RESID 56 (V): CB 36.533 36.533 35.852 0.681 RESID 56 (V): H 7.274 7.274 7.476 -0.202 RESID 57 (S): N 119.532 119.532 112.833 6.699 RESID 57 (S): HA 4.692 4.692 4.830 -0.138 RESID 57 (S): C 176.092 176.092 175.246 0.846 RESID 57 (S): CA 58.189 58.189 56.394 1.795 RESID 57 (S): CB 66.447 66.447 65.418 1.029 RESID 57 (S): H 8.637 8.637 8.248 0.389 RESID 58 (F): N 123.609 123.609 123.112 0.497 RESID 58 (F): HA 3.654 3.654 4.179 -0.525 RESID 58 (F): C 177.469 177.469 176.630 0.839 RESID 58 (F): CA 63.857 63.857 61.012 2.845 RESID 58 (F): CB 40.966 40.966 38.647 2.319 RESID 58 (F): H 9.326 9.326 9.113 0.213 RESID 59 (E): N 116.994 116.994 118.303 -1.309 RESID 59 (E): HA 4.205 4.205 4.456 -0.251 RESID 59 (E): C 180.852 180.852 179.516 1.336 RESID 59 (E): CA 61.367 61.367 59.726 1.641 RESID 59 (E): CB 29.830 29.830 28.854 0.976 RESID 59 (E): H 9.464 9.464 8.889 0.575 RESID 60 (E): N 122.452 122.452 118.975 3.477 RESID 60 (E): HA 4.023 4.023 4.126 -0.103 RESID 60 (E): C 179.899 179.899 178.354 1.545 RESID 60 (E): CA 60.013 60.013 58.588 1.425 RESID 60 (E): CB 31.185 31.185 29.469 1.716 RESID 60 (E): H 7.978 7.978 7.627 0.351 RESID 61 (A): N 123.053 123.053 122.370 0.683 RESID 61 (A): HA 3.581 3.581 2.927 0.654 RESID 61 (A): C 179.854 179.854 178.873 0.981 RESID 61 (A): CA 55.881 55.881 54.562 1.319 RESID 61 (A): CB 20.060 20.060 17.528 2.532 RESID 61 (A): H 8.157 8.157 7.378 0.779 RESID 62 (A): N 120.029 120.029 119.938 0.091 RESID 62 (A): HA 3.552 3.552 3.947 -0.395 RESID 62 (A): C 181.080 181.080 179.539 1.541 RESID 62 (A): CA 56.418 56.418 55.122 1.296 RESID 62 (A): CB 18.042 18.042 18.360 -0.318 RESID 62 (A): H 8.540 8.540 8.470 0.070 RESID 63 (S): N 113.010 113.010 111.563 1.447 RESID 63 (S): HA 4.766 4.766 4.382 0.384 RESID 63 (S): C 176.299 176.299 175.913 0.386 RESID 63 (S): CA 62.414 62.414 60.696 1.718 RESID 63 (S): CB 64.687 64.687 63.199 1.488 RESID 63 (S): H 8.013 8.013 7.887 0.126 RESID 64 (Q): N 115.830 115.830 117.241 -1.411 RESID 64 (Q): HA 4.130 4.130 4.403 -0.273 RESID 64 (Q): C 178.579 178.579 177.203 1.376 RESID 64 (Q): CA 58.366 58.366 57.676 0.690 RESID 64 (Q): CB 31.376 31.376 29.407 1.969 RESID 64 (Q): H 7.496 7.496 7.474 0.022 RESID 65 (R): N 115.716 115.716 116.380 -0.664 RESID 65 (R): HA 4.461 4.461 4.501 -0.040 RESID 65 (R): C 176.601 176.601 176.642 -0.041 RESID 65 (R): CA 52.631 52.631 55.263 -2.632 RESID 65 (R): CB 32.656 32.656 31.233 1.423 RESID 65 (R): H 7.693 7.693 8.339 -0.646 RESID 66 (S): N 114.680 114.680 115.220 -0.540 RESID 66 (S): HA 4.222 4.222 4.602 -0.380 RESID 66 (S): C 177.034 177.034 175.061 1.973 RESID 66 (S): CA 59.677 59.677 58.415 1.262 RESID 66 (S): CB 65.786 65.786 63.418 2.368 RESID 66 (S): H 8.528 8.528 7.685 0.843 RESID 67 (D): N 123.612 123.612 125.967 -2.355 RESID 67 (D): HA 4.899 4.899 4.399 0.500 RESID 67 (D): C 176.674 176.674 176.819 -0.145 RESID 67 (D): CA 55.991 55.991 56.526 -0.535 RESID 67 (D): CB 43.657 43.657 41.400 2.257 RESID 67 (D): H 9.645 9.645 8.842 0.803 RESID 68 (C): N 124.716 124.716 118.042 6.674 RESID 68 (C): HA 4.445 4.445 4.492 -0.047 RESID 68 (C): C 177.747 177.747 176.760 0.987 RESID 68 (C): CA 60.118 60.118 59.994 0.124 RESID 68 (C): CB 30.459 30.459 29.355 1.104 RESID 68 (C): H 7.903 7.903 7.752 0.151 RESID 69 (G): N 118.503 118.503 112.544 5.959 RESID 69 (G): C 175.872 175.872 175.396 0.476 RESID 69 (G): CA 48.942 48.942 47.453 1.489 RESID 69 (G): H 8.811 8.811 9.035 -0.224 RESID 70 (S): N 120.316 120.316 118.266 2.050 RESID 70 (S): HA 4.245 4.245 4.132 0.113 RESID 70 (S): C 178.404 178.404 176.018 2.386 RESID 70 (S): CA 61.611 61.611 60.399 1.212 RESID 70 (S): CB 64.297 64.297 62.631 1.666 RESID 70 (S): H 9.556 9.556 7.790 1.766 RESID 71 (Y): N 129.376 129.376 121.788 7.588 RESID 71 (Y): HA 4.031 4.031 4.268 -0.237 RESID 71 (Y): C 177.613 177.613 176.864 0.749 RESID 71 (Y): CA 62.392 62.392 59.372 3.020 RESID 71 (Y): CB 36.797 36.797 36.419 0.378 RESID 71 (Y): H 8.584 8.584 8.345 0.239 RESID 72 (A): N 122.673 122.673 122.112 0.561 RESID 72 (A): HA 3.645 3.645 3.536 0.109 RESID 72 (A): C 179.011 179.011 179.011 0.000 RESID 72 (A): CA 54.290 54.290 54.246 0.044 RESID 72 (A): CB 19.121 19.121 17.929 1.192 RESID 72 (A): H 5.645 5.645 7.272 -1.627 RESID 73 (S): N 114.496 114.496 112.951 1.545 RESID 73 (S): HA 4.782 4.782 4.380 0.402 RESID 73 (S): C 177.320 177.320 175.674 1.646 RESID 73 (S): CA 57.287 57.287 58.970 -1.683 RESID 73 (S): CB 64.538 64.538 64.141 0.397 RESID 73 (S): H 7.654 7.654 7.674 -0.020 RESID 74 (G): N 112.182 112.182 108.143 4.039 RESID 74 (G): C 174.379 174.379 173.650 0.729 RESID 74 (G): CA 48.434 48.434 44.879 3.555 RESID 74 (G): H 7.933 7.933 8.150 -0.217 RESID 75 (G): N 126.463 126.463 108.565 17.898 RESID 75 (G): C 175.121 175.121 172.030 3.091 RESID 75 (G): CA 46.072 46.072 44.954 1.118 RESID 75 (G): H 7.994 7.994 8.352 -0.358 RESID 76 (D): N 118.815 118.815 121.081 -2.266 RESID 76 (D): HA 4.414 4.414 4.463 -0.049 RESID 76 (D): C 177.362 177.362 174.624 2.738 RESID 76 (D): CA 56.123 56.123 53.802 2.321 RESID 76 (D): CB 42.451 42.451 42.887 -0.436 RESID 76 (D): H 6.956 6.956 7.657 -0.701 RESID 77 (L): N 128.720 128.720 123.643 5.077 RESID 77 (L): HA 4.355 4.355 4.499 -0.144 RESID 77 (L): C 179.412 179.412 177.467 1.945 RESID 77 (L): CA 56.134 56.134 53.678 2.456 RESID 77 (L): CB 44.842 44.842 43.348 1.494 RESID 77 (L): H 8.694 8.694 8.170 0.524 RESID 78 (G): N 109.695 109.695 107.883 1.812 RESID 78 (G): C 173.473 173.473 174.796 -1.323 RESID 78 (G): CA 45.346 45.346 44.981 0.365 RESID 78 (G): H 8.682 8.682 7.573 1.109 RESID 79 (F): N 115.646 115.646 115.052 0.594 RESID 79 (F): HA 5.219 5.219 4.339 0.880 RESID 79 (F): C 178.904 178.904 175.276 3.628 RESID 79 (F): CA 59.456 59.456 59.538 -0.082 RESID 79 (F): CB 41.817 41.817 38.259 3.558 RESID 79 (F): H 8.203 8.203 7.498 0.705 RESID 80 (F): N 119.508 119.508 116.163 3.345 RESID 80 (F): HA 5.137 5.137 4.961 0.176 RESID 80 (F): C 174.331 174.331 173.457 0.874 RESID 80 (F): CA 56.896 56.896 56.406 0.490 RESID 80 (F): CB 42.463 42.463 41.710 0.753 RESID 80 (F): H 9.112 9.112 8.891 0.221 RESID 81 (S): N 116.578 116.578 117.646 -1.068 RESID 81 (S): HA 4.957 4.957 5.143 -0.186 RESID 81 (S): C 176.191 176.191 175.795 0.396 RESID 81 (S): CA 58.065 58.065 56.764 1.301 RESID 81 (S): CB 66.514 66.514 63.834 2.680 RESID 81 (S): H 8.930 8.930 8.910 0.020 RESID 82 (S): N 118.715 118.715 121.134 -2.419 RESID 82 (S): HA 4.420 4.420 4.178 0.242 RESID 82 (S): C 176.946 176.946 176.610 0.336 RESID 82 (S): CA 60.988 60.988 60.355 0.633 RESID 82 (S): CB 64.242 64.242 61.990 2.252 RESID 82 (S): H 8.751 8.751 9.000 -0.249 RESID 83 (G): N 117.069 117.069 109.782 7.287 RESID 83 (G): C 175.628 175.628 173.767 1.861 RESID 83 (G): CA 46.632 46.632 44.997 1.635 RESID 83 (G): H 10.009 10.009 8.513 1.496 RESID 84 (E): N 120.322 120.322 121.756 -1.434 RESID 84 (E): HA 4.231 4.231 4.447 -0.216 RESID 84 (E): C 178.456 178.456 176.384 2.072 RESID 84 (E): CA 59.727 59.727 56.339 3.388 RESID 84 (E): CB 32.721 32.721 30.766 1.955 RESID 84 (E): H 7.812 7.812 8.552 -0.740 RESID 85 (M): N 117.156 117.156 116.528 0.628 RESID 85 (M): HA 4.569 4.569 4.792 -0.223 RESID 85 (M): C 176.991 176.991 175.573 1.418 RESID 85 (M): CA 53.174 53.174 53.713 -0.539 RESID 85 (M): CB 34.386 34.386 33.857 0.529 RESID 85 (M): H 8.601 8.601 7.593 1.008 RESID 86 (M): N 119.413 119.413 119.348 0.065 RESID 86 (M): HA 4.273 4.273 4.603 -0.330 RESID 86 (M): C 178.979 178.979 177.760 1.219 RESID 86 (M): CA 58.320 58.320 54.351 3.969 RESID 86 (M): CB 34.339 34.339 32.586 1.753 RESID 86 (M): H 8.413 8.413 8.433 -0.020 RESID 87 (K): N 126.834 126.834 124.296 2.538 RESID 87 (K): HA 4.740 4.740 4.089 0.651 RESID 87 (K): C 175.267 175.267 176.580 -1.313 RESID 87 (K): CA 62.461 62.461 61.597 0.864 RESID 87 (K): CB 31.435 31.435 31.150 0.285 RESID 87 (K): H 9.099 9.099 8.925 0.174 RESID 88 (P): HA 4.465 4.465 4.321 0.144 RESID 88 (P): C 180.671 180.671 178.511 2.160 RESID 88 (P): CA 66.743 66.743 65.501 1.242 RESID 88 (P): CB 32.256 32.256 31.113 1.143 RESID 89 (F): N 116.583 116.583 120.457 -3.874 RESID 89 (F): HA 3.647 3.647 4.211 -0.564 RESID 89 (F): C 177.086 177.086 176.917 0.169 RESID 89 (F): CA 61.484 61.484 59.504 1.980 RESID 89 (F): CB 41.510 41.510 38.743 2.767 RESID 89 (F): H 7.102 7.102 7.837 -0.735 RESID 90 (E): N 120.506 120.506 120.043 0.463 RESID 90 (E): HA 3.724 3.724 3.611 0.113 RESID 90 (E): C 179.102 179.102 178.619 0.483 RESID 90 (E): CA 61.857 61.857 59.506 2.351 RESID 90 (E): CB 30.784 30.784 29.213 1.571 RESID 90 (E): H 8.126 8.126 8.753 -0.627 RESID 91 (D): N 118.355 118.355 119.287 -0.932 RESID 91 (D): HA 4.235 4.235 4.350 -0.115 RESID 91 (D): C 180.067 180.067 178.128 1.939 RESID 91 (D): CA 58.304 58.304 57.541 0.763 RESID 91 (D): CB 41.026 41.026 40.709 0.317 RESID 91 (D): H 9.121 9.121 8.385 0.736 RESID 92 (A): N 121.718 121.718 121.504 0.214 RESID 92 (A): HA 4.072 4.072 4.125 -0.053 RESID 92 (A): C 181.131 181.131 179.745 1.386 RESID 92 (A): CA 55.845 55.845 54.747 1.098 RESID 92 (A): CB 20.099 20.099 18.397 1.702 RESID 92 (A): H 7.154 7.154 7.300 -0.146 RESID 93 (V): N 117.315 117.315 117.847 -0.532 RESID 93 (V): HA 3.415 3.415 3.490 -0.075 RESID 93 (V): C 178.908 178.908 178.169 0.739 RESID 93 (V): CA 67.754 67.754 66.642 1.112 RESID 93 (V): CB 32.349 32.349 31.221 1.129 RESID 93 (V): H 7.797 7.797 7.403 0.394 RESID 94 (R): N 116.826 116.826 117.869 -1.043 RESID 94 (R): HA 3.854 3.854 4.054 -0.200 RESID 94 (R): C 177.858 177.858 177.393 0.465 RESID 94 (R): CA 60.466 60.466 58.699 1.767 RESID 94 (R): CB 31.088 31.088 29.983 1.105 RESID 94 (R): H 8.154 8.154 7.807 0.347 RESID 95 (A): N 118.849 118.849 121.541 -2.692 RESID 95 (A): HA 4.293 4.293 4.277 0.016 RESID 95 (A): C 178.452 178.452 177.634 0.818 RESID 95 (A): CA 53.477 53.477 53.457 0.020 RESID 95 (A): CB 20.147 20.147 19.204 0.943 RESID 95 (A): H 7.067 7.067 7.463 -0.396 RESID 96 (L): N 120.871 120.871 113.927 6.944 RESID 96 (L): HA 4.514 4.514 4.670 -0.156 RESID 96 (L): C 179.045 179.045 175.628 3.417 RESID 96 (L): CA 55.163 55.163 53.012 2.151 RESID 96 (L): CB 44.932 44.932 42.916 2.016 RESID 96 (L): H 7.396 7.396 7.377 0.019 RESID 97 (K): N 121.289 121.289 119.712 1.577 RESID 97 (K): HA 4.408 4.408 4.419 -0.011 RESID 97 (K): C 178.629 178.629 176.873 1.756 RESID 97 (K): CA 56.294 56.294 54.465 1.829 RESID 97 (K): CB 33.395 33.395 34.327 -0.932 RESID 97 (K): H 8.274 8.274 8.295 -0.021 RESID 98 (I): N 122.343 122.343 124.501 -2.158 RESID 98 (I): HA 3.065 3.065 3.657 -0.592 RESID 98 (I): C 178.406 178.406 177.041 1.365 RESID 98 (I): CA 66.294 66.294 63.607 2.687 RESID 98 (I): CB 38.162 38.162 36.955 1.208 RESID 98 (I): H 8.396 8.396 8.575 -0.179 RESID 99 (G): N 118.074 118.074 116.172 1.902 RESID 99 (G): C 174.605 174.605 174.196 0.409 RESID 99 (G): CA 46.173 46.173 44.480 1.693 RESID 99 (G): H 8.988 8.988 8.811 0.177 RESID 100 (D): N 121.984 121.984 122.264 -0.280 RESID 100 (D): HA 4.795 4.795 4.851 -0.056 RESID 100 (D): C 175.344 175.344 175.173 0.171 RESID 100 (D): CA 55.037 55.037 54.127 0.910 RESID 100 (D): CB 43.953 43.953 42.718 1.235 RESID 100 (D): H 7.978 7.978 8.561 -0.583 RESID 101 (I): N 117.483 117.483 120.190 -2.707 RESID 101 (I): HA 5.160 5.160 4.533 0.627 RESID 101 (I): C 178.147 178.147 175.868 2.279 RESID 101 (I): CA 60.336 60.336 60.339 -0.003 RESID 101 (I): CB 41.293 41.293 41.042 0.251 RESID 101 (I): H 8.048 8.048 8.277 -0.229 RESID 102 (S): N 126.778 126.778 124.677 2.101 RESID 102 (S): HA 4.526 4.526 4.877 -0.351 RESID 102 (S): C 172.735 172.735 173.249 -0.514 RESID 102 (S): CA 59.441 59.441 56.584 2.857 RESID 102 (S): CB 64.572 64.572 63.512 1.060 RESID 102 (S): H 9.722 9.722 8.732 0.990 RESID 103 (P): HA 4.819 4.819 4.544 0.275 RESID 103 (P): C 176.647 176.647 176.766 -0.119 RESID 103 (P): CA 63.128 63.128 62.434 0.694 RESID 103 (P): CB 33.439 33.439 32.659 0.780 RESID 104 (I): N 120.048 120.048 119.052 0.996 RESID 104 (I): HA 4.307 4.307 4.307 0.000 RESID 104 (I): C 178.021 178.021 176.417 1.604 RESID 104 (I): CA 65.141 65.141 61.686 3.455 RESID 104 (I): CB 38.970 38.970 37.969 1.001 RESID 104 (I): H 8.199 8.199 8.205 -0.006 RESID 105 (V): N 130.676 130.676 129.087 1.589 RESID 105 (V): HA 4.357 4.357 4.408 -0.051 RESID 105 (V): C 175.118 175.118 174.702 0.416 RESID 105 (V): CA 61.807 61.807 61.174 0.633 RESID 105 (V): CB 37.383 37.383 34.041 3.342 RESID 105 (V): H 9.285 9.285 9.018 0.267 RESID 106 (Q): N 128.464 128.464 126.855 1.609 RESID 106 (Q): HA 5.449 5.449 4.599 0.850 RESID 106 (Q): C 176.704 176.704 175.863 0.841 RESID 106 (Q): CA 56.060 56.060 56.952 -0.892 RESID 106 (Q): CB 31.032 31.032 29.375 1.657 RESID 106 (Q): H 8.900 8.900 8.894 0.006 RESID 107 (T): N 116.680 116.680 119.434 -2.754 RESID 107 (T): HA 4.978 4.978 4.612 0.366 RESID 107 (T): C 177.189 177.189 174.391 2.798 RESID 107 (T): CA 61.836 61.836 59.798 2.038 RESID 107 (T): CB 73.663 73.663 70.301 3.362 RESID 107 (T): H 9.275 9.275 9.034 0.241 RESID 108 (D): N 119.651 119.651 120.271 -0.620 RESID 108 (D): HA 4.578 4.578 4.431 0.147 RESID 108 (D): C 179.034 179.034 176.938 2.096 RESID 108 (D): CA 57.955 57.955 56.906 1.049 RESID 108 (D): CB 42.016 42.016 40.426 1.589 RESID 108 (D): H 8.945 8.945 8.684 0.261 RESID 109 (S): N 114.257 114.257 114.985 -0.728 RESID 109 (S): HA 4.642 4.642 4.292 0.350 RESID 109 (S): C 177.224 177.224 174.192 3.032 RESID 109 (S): CA 62.788 62.788 59.964 2.824 RESID 109 (S): CB 64.767 64.767 63.481 1.286 RESID 109 (S): H 8.968 8.968 8.280 0.688 RESID 110 (G): N 111.288 111.288 106.576 4.712 RESID 110 (G): C 169.468 169.468 172.233 -2.765 RESID 110 (G): CA 46.698 46.698 45.033 1.665 RESID 110 (G): H 7.829 7.829 7.647 0.182 RESID 111 (L): N 122.506 122.506 121.014 1.492 RESID 111 (L): HA 5.371 5.371 5.160 0.211 RESID 111 (L): C 175.948 175.948 175.478 0.470 RESID 111 (L): CA 54.276 54.276 53.951 0.325 RESID 111 (L): CB 45.775 45.775 45.678 0.097 RESID 111 (L): H 8.143 8.143 8.674 -0.531 RESID 112 (H): N 119.518 119.518 121.491 -1.973 RESID 112 (H): HA 6.095 6.095 5.761 0.334 RESID 112 (H): C 179.186 179.186 174.690 4.496 RESID 112 (H): CA 55.380 55.380 54.859 0.521 RESID 112 (H): CB 33.838 33.838 33.656 0.182 RESID 112 (H): H 9.764 9.764 9.171 0.593 RESID 113 (I): N 113.128 113.128 119.595 -6.467 RESID 113 (I): HA 4.459 4.459 4.983 -0.524 RESID 113 (I): C 176.666 176.666 174.276 2.390 RESID 113 (I): CA 64.437 64.437 59.943 4.494 RESID 113 (I): CB 42.736 42.736 40.631 2.105 RESID 113 (I): H 8.117 8.117 8.471 -0.354 RESID 114 (I): N 125.121 125.121 123.503 1.618 RESID 114 (I): HA 4.770 4.770 5.192 -0.422 RESID 114 (I): C 173.792 173.792 174.618 -0.826 RESID 114 (I): CA 61.984 61.984 60.117 1.867 RESID 114 (I): CB 43.683 43.683 41.983 1.700 RESID 114 (I): H 8.604 8.604 9.415 -0.811 RESID 115 (K): N 127.966 127.966 125.464 2.502 RESID 115 (K): HA 5.173 5.173 5.453 -0.280 RESID 115 (K): C 177.267 177.267 175.186 2.081 RESID 115 (K): CA 54.375 54.375 54.155 0.220 RESID 115 (K): CB 36.513 36.513 35.789 0.723 RESID 115 (K): H 9.075 9.075 9.153 -0.078 RESID 116 (R): N 126.762 126.762 124.197 2.565 RESID 116 (R): HA 4.335 4.335 4.216 0.119 RESID 116 (R): C 176.109 176.109 175.977 0.132 RESID 116 (R): CA 58.823 58.823 57.020 1.803 RESID 116 (R): CB 31.857 31.857 31.210 0.647 RESID 116 (R): H 7.830 7.830 8.555 -0.725 RESID 117 (L): N 128.545 128.545 126.331 2.214 RESID 117 (L): HA 4.623 4.623 4.511 0.112 RESID 117 (L): C 176.857 176.857 175.755 1.102 RESID 117 (L): CA 55.992 55.992 54.370 1.622 RESID 117 (L): CB 45.139 45.139 43.273 1.866 RESID 117 (L): H 8.534 8.534 8.978 -0.444 N HA C CA CB H RESID 6 (E): 6.542 -0.142 2.017 1.453 1.053 0.275 RESID 7 (K): 1.117 -0.563 0.909 0.941 2.906 0.296 RESID 8 (L): -0.846 -0.201 1.574 2.423 0.774 -0.334 RESID 9 (R): -3.723 -0.064 1.707 2.045 1.656 -0.494 RESID 10 (A): 0.318 0.121 -0.467 0.395 1.978 -0.978 RESID 11 (A): -0.753 1.164 2.463 0.230 2.939 0.224 RESID 12 (H): -1.286 0.527 -0.259 1.598 5.594 1.550 RESID 13 (L): 5.717 -1.075 -0.547 3.391 -0.506 -0.425 RESID 14 (L): -0.355 -0.433 0.846 0.238 1.250 -0.730 RESID 15 (V): 1.575 0.021 2.300 1.542 -0.204 1.000 RESID 16 (K): 1.099 -0.015 0.401 3.063 2.974 0.651 RESID 17 (F): -3.822 0.327 0.021 2.496 0.664 0.517 RESID 18 (S): 3.758 -0.114 4.117 1.088 1.096 0.378 RESID 19 (G): ----- ----- 0.931 0.937 ----- ----- RESID 20 (S): 5.893 -0.172 -0.620 3.810 1.534 -0.022 RESID 21 (R): 2.138 0.013 0.855 1.497 -0.304 0.111 RESID 22 (N): 0.405 0.270 ----- -0.056 0.223 0.680 RESID 23 (P): ----- -0.408 1.237 2.285 -0.657 ----- RESID 24 (V): 12.372 -0.069 2.261 3.473 0.665 1.488 RESID 25 (S): 5.037 -0.505 3.177 3.941 -1.500 0.656 RESID 26 (R): 3.440 0.383 -0.962 0.544 0.848 -0.106 RESID 27 (R): 2.196 -0.382 0.136 0.223 2.721 0.041 RESID 28 (T): 18.689 -0.171 0.742 -0.069 -0.226 -0.826 RESID 29 (G): -2.421 ----- 0.863 0.599 ----- -1.093 RESID 30 (D): 1.195 -0.124 1.867 0.407 -0.034 -0.128 RESID 31 (S): 0.226 -0.341 4.902 0.919 -1.849 1.000 RESID 32 (T): 4.126 0.053 3.190 0.668 0.658 -0.355 RESID 33 (A): 0.993 -0.599 0.832 3.722 2.250 -0.342 RESID 34 (D): -5.385 0.027 0.978 -0.751 -0.774 0.231 RESID 35 (V): 2.246 -0.063 2.999 2.679 0.419 -0.151 RESID 36 (T): 2.790 0.088 0.980 2.918 1.783 1.053 RESID 37 (Y): 3.391 -0.199 -0.370 3.227 3.590 1.595 RESID 38 (E): -3.586 -0.363 1.236 1.600 0.992 0.214 RESID 39 (D): 0.441 0.008 1.555 0.923 0.567 0.004 RESID 40 (A): 3.145 -0.210 0.430 1.097 1.186 0.103 RESID 41 (I): -0.068 -0.132 1.253 -0.728 -0.506 -0.252 RESID 42 (K): 1.099 0.101 2.341 0.869 1.389 -0.242 RESID 43 (E): 1.333 0.290 1.102 0.872 1.429 0.196 RESID 44 (L): 0.832 -0.032 1.015 0.500 1.404 0.669 RESID 45 (Q): 1.793 -0.101 1.126 1.807 0.661 0.829 RESID 46 (K): 0.822 0.064 2.172 1.299 0.399 0.261 RESID 47 (W): -1.186 -0.270 0.627 3.207 0.103 -0.436 RESID 48 (S): 1.308 0.045 1.165 2.054 ----- 0.386 RESID 49 (Q): -1.335 0.142 1.691 0.841 0.495 0.361 RESID 50 (R): 1.878 -0.079 0.179 1.435 1.546 -0.315 RESID 51 (I): 2.000 0.282 3.835 0.002 2.736 -0.537 RESID 52 (A): 3.465 0.084 2.408 2.126 0.432 1.034 RESID 53 (S): -2.737 0.068 0.356 0.794 0.824 -0.180 RESID 54 (G): 2.220 ----- 1.029 1.645 ----- -0.448 RESID 55 (E): 1.216 -0.103 0.871 1.248 1.323 0.232 RESID 56 (V): 1.388 -0.047 0.768 -0.249 0.681 -0.202 RESID 57 (S): 6.699 -0.138 0.846 1.795 1.029 0.389 RESID 58 (F): 0.497 -0.525 0.839 2.845 2.319 0.213 RESID 59 (E): -1.309 -0.251 1.336 1.641 0.976 0.575 RESID 60 (E): 3.477 -0.103 1.545 1.425 1.716 0.351 RESID 61 (A): 0.683 0.654 0.981 1.319 2.532 0.779 RESID 62 (A): 0.091 -0.395 1.541 1.296 -0.318 0.070 RESID 63 (S): 1.447 0.384 0.386 1.718 1.488 0.126 RESID 64 (Q): -1.411 -0.273 1.376 0.690 1.969 0.022 RESID 65 (R): -0.664 -0.040 -0.041 -2.632 1.423 -0.646 RESID 66 (S): -0.540 -0.380 1.973 1.262 2.368 0.843 RESID 67 (D): -2.355 0.500 -0.145 -0.535 2.257 0.803 RESID 68 (C): 6.674 -0.047 0.987 0.124 1.104 0.151 RESID 69 (G): 5.959 ----- 0.476 1.489 ----- -0.224 RESID 70 (S): 2.050 0.113 2.386 1.212 1.666 1.766 RESID 71 (Y): 7.588 -0.237 0.749 3.020 0.378 0.239 RESID 72 (A): 0.561 0.109 0.000 0.044 1.192 -1.627 RESID 73 (S): 1.545 0.402 1.646 -1.683 0.397 -0.020 RESID 74 (G): 4.039 ----- 0.729 3.555 ----- -0.217 RESID 75 (G): 17.898 ----- 3.091 1.118 ----- -0.358 RESID 76 (D): -2.266 -0.049 2.738 2.321 -0.436 -0.701 RESID 77 (L): 5.077 -0.144 1.945 2.456 1.494 0.524 RESID 78 (G): 1.812 ----- -1.323 0.365 ----- 1.109 RESID 79 (F): 0.594 0.880 3.628 -0.082 3.558 0.705 RESID 80 (F): 3.345 0.176 0.874 0.490 0.753 0.221 RESID 81 (S): -1.068 -0.186 0.396 1.301 2.680 0.020 RESID 82 (S): -2.419 0.242 0.336 0.633 2.252 -0.249 RESID 83 (G): 7.287 ----- 1.861 1.635 ----- 1.496 RESID 84 (E): -1.434 -0.216 2.072 3.388 1.955 -0.740 RESID 85 (M): 0.628 -0.223 1.418 -0.539 0.529 1.008 RESID 86 (M): 0.065 -0.330 1.219 3.969 1.753 -0.020 RESID 87 (K): 2.538 0.651 -1.313 0.864 0.285 0.174 RESID 88 (P): ----- 0.144 2.160 1.242 1.143 ----- RESID 89 (F): -3.874 -0.564 0.169 1.980 2.767 -0.735 RESID 90 (E): 0.463 0.113 0.483 2.351 1.571 -0.627 RESID 91 (D): -0.932 -0.115 1.939 0.763 0.317 0.736 RESID 92 (A): 0.214 -0.053 1.386 1.098 1.702 -0.146 RESID 93 (V): -0.532 -0.075 0.739 1.112 1.129 0.394 RESID 94 (R): -1.043 -0.200 0.465 1.767 1.105 0.347 RESID 95 (A): -2.692 0.016 0.818 0.020 0.943 -0.396 RESID 96 (L): 6.944 -0.156 3.417 2.151 2.016 0.019 RESID 97 (K): 1.577 -0.011 1.756 1.829 -0.932 -0.021 RESID 98 (I): -2.158 -0.592 1.365 2.687 1.208 -0.179 RESID 99 (G): 1.902 ----- 0.409 1.693 ----- 0.177 RESID 100 (D): -0.280 -0.056 0.171 0.910 1.235 -0.583 RESID 101 (I): -2.707 0.627 2.279 -0.003 0.251 -0.229 RESID 102 (S): 2.101 -0.351 -0.514 2.857 1.060 0.990 RESID 103 (P): ----- 0.275 -0.119 0.694 0.780 ----- RESID 104 (I): 0.996 0.000 1.604 3.455 1.001 -0.006 RESID 105 (V): 1.589 -0.051 0.416 0.633 3.342 0.267 RESID 106 (Q): 1.609 0.850 0.841 -0.892 1.657 0.006 RESID 107 (T): -2.754 0.366 2.798 2.038 3.362 0.241 RESID 108 (D): -0.620 0.147 2.096 1.049 1.589 0.261 RESID 109 (S): -0.728 0.350 3.032 2.824 1.286 0.688 RESID 110 (G): 4.712 ----- -2.765 1.665 ----- 0.182 RESID 111 (L): 1.492 0.211 0.470 0.325 0.097 -0.531 RESID 112 (H): -1.973 0.334 4.496 0.521 0.182 0.593 RESID 113 (I): -6.467 -0.524 2.390 4.494 2.105 -0.354 RESID 114 (I): 1.618 -0.422 -0.826 1.867 1.700 -0.811 RESID 115 (K): 2.502 -0.280 2.081 0.220 0.723 -0.078 RESID 116 (R): 2.565 0.119 0.132 1.803 0.647 -0.725 RESID 117 (L): 2.214 0.112 1.102 1.622 1.866 -0.444 DATA CS_STAT_INFO N RMS: 3.982 ppm Count: 109 Average Difference: -1.423 +/- 3.736 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 103 Average Difference: 0.019 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.722 ppm Count: 112 Average Difference: -1.190 +/- 1.250 ppm DATA CS_STAT_INFO CA RMS: 1.854 ppm Count: 113 Average Difference: -1.362 +/- 1.264 ppm DATA CS_STAT_INFO CB RMS: 1.656 ppm Count: 102 Average Difference: -1.194 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 109 Average Difference: -0.120 +/- 0.612 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (S): N 117.478 117.478 117.518 -0.040 RESID 5 (S): HA 4.393 4.393 4.425 -0.032 RESID 5 (S): C 175.466 175.466 175.000 0.466 RESID 5 (S): CA 59.622 59.622 60.057 -0.435 RESID 5 (S): CB 64.896 64.896 63.672 1.224 RESID 5 (S): H 8.317 8.317 8.416 -0.099 RESID 6 (E): N 123.783 123.783 119.293 4.490 RESID 6 (E): HA 4.278 4.278 4.542 -0.264 RESID 6 (E): C 177.189 177.189 175.335 1.854 RESID 6 (E): CA 57.791 57.791 55.436 2.355 RESID 6 (E): CB 31.568 31.568 30.737 0.831 RESID 6 (E): H 8.359 8.359 7.627 0.732 RESID 7 (K): N 122.875 122.875 118.957 3.918 RESID 7 (K): HA 4.514 4.514 4.255 0.259 RESID 7 (K): C 176.557 176.557 174.544 2.013 RESID 7 (K): CA 56.826 56.826 57.042 -0.216 RESID 7 (K): CB 35.393 35.393 31.221 4.172 RESID 7 (K): H 8.193 8.193 8.459 -0.266 RESID 8 (L): N 123.258 123.258 122.159 1.099 RESID 8 (L): HA 4.394 4.394 4.818 -0.424 RESID 8 (L): C 175.699 175.699 173.680 2.019 RESID 8 (L): CA 54.542 54.542 53.236 1.306 RESID 8 (L): CB 46.512 46.512 46.842 -0.330 RESID 8 (L): H 8.265 8.265 8.747 -0.482 RESID 9 (R): N 117.197 117.197 119.147 -1.950 RESID 9 (R): HA 4.604 4.604 3.640 0.964 RESID 9 (R): C 175.633 175.633 173.554 2.079 RESID 9 (R): CA 57.175 57.175 54.842 2.333 RESID 9 (R): CB 35.420 35.420 32.920 2.500 RESID 9 (R): H 7.759 7.759 8.480 -0.721 RESID 10 (A): N 126.954 126.954 127.277 -0.323 RESID 10 (A): HA 5.140 5.140 5.055 0.085 RESID 10 (A): C 174.004 174.004 174.839 -0.835 RESID 10 (A): CA 51.867 51.867 51.561 0.306 RESID 10 (A): CB 25.007 25.007 23.043 1.964 RESID 10 (A): H 7.637 7.637 8.631 -0.994 RESID 11 (A): N 122.081 122.081 123.325 -1.244 RESID 11 (A): HA 5.790 5.790 4.664 1.126 RESID 11 (A): C 177.446 177.446 175.180 2.266 RESID 11 (A): CA 50.276 50.276 50.042 0.234 RESID 11 (A): CB 23.621 23.621 20.598 3.023 RESID 11 (A): H 8.991 8.991 8.737 0.254 RESID 12 (H): N 118.002 118.002 119.845 -1.843 RESID 12 (H): HA 6.129 6.129 5.637 0.492 RESID 12 (H): C 172.689 172.689 172.987 -0.298 RESID 12 (H): CA 55.096 55.096 53.507 1.589 RESID 12 (H): CB 38.732 38.732 33.141 5.591 RESID 12 (H): H 9.489 9.489 8.028 1.461 RESID 13 (L): N 126.276 126.276 120.450 5.826 RESID 13 (L): HA 3.906 3.906 5.036 -1.130 RESID 13 (L): C 174.163 174.163 174.722 -0.559 RESID 13 (L): CA 56.703 56.703 53.651 3.052 RESID 13 (L): CB 45.567 45.567 46.101 -0.534 RESID 13 (L): H 8.866 8.866 9.249 -0.383 RESID 14 (L): N 127.134 127.134 126.389 0.745 RESID 14 (L): HA 4.738 4.738 5.587 -0.849 RESID 14 (L): C 175.626 175.626 174.705 0.921 RESID 14 (L): CA 53.603 53.603 53.348 0.255 RESID 14 (L): CB 45.695 45.695 45.499 0.196 RESID 14 (L): H 7.762 7.762 8.572 -0.810 RESID 15 (V): N 129.450 129.450 128.526 0.924 RESID 15 (V): HA 4.410 4.410 4.737 -0.327 RESID 15 (V): C 177.055 177.055 174.842 2.213 RESID 15 (V): CA 62.841 62.841 61.394 1.447 RESID 15 (V): CB 34.389 34.389 34.002 0.387 RESID 15 (V): H 9.667 9.667 9.078 0.589 RESID 16 (K): N 127.188 127.188 128.638 -1.450 RESID 16 (K): HA 4.482 4.482 4.716 -0.234 RESID 16 (K): C 176.034 176.034 175.304 0.730 RESID 16 (K): CA 58.166 58.166 55.164 3.002 RESID 16 (K): CB 37.794 37.794 33.112 4.682 RESID 16 (K): H 9.138 9.138 9.609 -0.471 RESID 17 (F): N 117.138 117.138 121.566 -4.428 RESID 17 (F): HA 5.254 5.254 5.100 0.154 RESID 17 (F): C 176.588 176.588 176.923 -0.335 RESID 17 (F): CA 57.588 57.588 55.273 2.315 RESID 17 (F): CB 40.359 40.359 39.739 0.620 RESID 17 (F): H 8.617 8.617 8.061 0.556 RESID 18 (S): N 120.047 120.047 116.880 3.167 RESID 18 (S): HA 4.019 4.019 4.171 -0.152 RESID 18 (S): C 180.099 180.099 175.797 4.302 RESID 18 (S): CA 62.865 62.865 61.833 1.032 RESID 18 (S): CB 64.300 64.300 63.247 1.053 RESID 18 (S): H 9.437 9.437 9.081 0.356 RESID 19 (G): C 175.458 175.458 174.686 0.772 RESID 19 (G): CA 45.782 45.782 44.519 1.263 RESID 20 (S): N 120.550 120.550 114.766 5.784 RESID 20 (S): HA 3.839 3.839 3.906 -0.067 RESID 20 (S): C 174.702 174.702 174.931 -0.229 RESID 20 (S): CA 62.099 62.099 57.860 4.239 RESID 20 (S): CB 65.081 65.081 64.563 0.518 RESID 20 (S): H 7.236 7.236 7.083 0.153 RESID 21 (R): N 123.998 123.998 119.366 4.632 RESID 21 (R): HA 4.063 4.063 3.994 0.069 RESID 21 (R): C 177.005 177.005 176.373 0.632 RESID 21 (R): CA 59.595 59.595 58.509 1.086 RESID 21 (R): CB 30.106 30.106 30.661 -0.555 RESID 21 (R): H 8.544 8.544 8.070 0.474 RESID 22 (N): N 116.403 116.403 113.901 2.502 RESID 22 (N): HA 5.264 5.264 4.997 0.267 RESID 22 (N): CA 50.820 50.820 50.648 0.172 RESID 22 (N): CB 40.496 40.496 39.937 0.559 RESID 22 (N): H 8.412 8.412 7.743 0.669 RESID 23 (P): HA 4.338 4.338 4.691 -0.353 RESID 23 (P): C 176.381 176.381 175.425 0.956 RESID 23 (P): CA 64.564 64.564 62.092 2.473 RESID 23 (P): CB 29.310 29.310 30.313 -1.003 RESID 24 (V): N 126.905 126.905 118.208 8.697 RESID 24 (V): HA 4.348 4.348 4.443 -0.095 RESID 24 (V): C 176.393 176.393 173.735 2.658 RESID 24 (V): CA 62.839 62.839 60.248 2.591 RESID 24 (V): CB 35.986 35.986 35.837 0.149 RESID 24 (V): H 8.810 8.810 7.498 1.312 RESID 25 (S): N 121.164 121.164 117.724 3.440 RESID 25 (S): HA 4.296 4.296 4.997 -0.701 RESID 25 (S): C 178.264 178.264 175.340 2.924 RESID 25 (S): CA 59.682 59.682 55.805 3.877 RESID 25 (S): CB 64.553 64.553 65.378 -0.825 RESID 25 (S): H 8.657 8.657 7.896 0.761 RESID 26 (R): N 129.578 129.578 124.943 4.635 RESID 26 (R): HA 4.344 4.344 4.030 0.314 RESID 26 (R): C 176.541 176.541 177.681 -1.140 RESID 26 (R): CA 57.260 57.260 56.417 0.843 RESID 26 (R): CB 29.882 29.882 29.400 0.482 RESID 26 (R): H 8.837 8.837 9.409 -0.572 RESID 27 (R): N 119.514 119.514 115.570 3.944 RESID 27 (R): HA 3.790 3.790 4.204 -0.414 RESID 27 (R): C 177.905 177.905 177.307 0.598 RESID 27 (R): CA 58.816 58.816 57.925 0.891 RESID 27 (R): CB 33.064 33.064 30.721 2.343 RESID 27 (R): H 7.439 7.439 7.750 -0.311 RESID 28 (T): N 127.221 127.221 107.816 19.405 RESID 28 (T): HA 4.258 4.258 4.457 -0.199 RESID 28 (T): C 177.078 177.078 175.767 1.311 RESID 28 (T): CA 62.291 62.291 62.134 0.157 RESID 28 (T): CB 71.224 71.224 71.771 -0.547 RESID 28 (T): H 7.088 7.088 7.536 -0.448 RESID 29 (G): N 110.483 110.483 110.958 -0.475 RESID 29 (G): C 174.471 174.471 173.820 0.651 RESID 29 (G): CA 46.469 46.469 45.657 0.812 RESID 29 (G): H 7.678 7.678 8.714 -1.036 RESID 30 (D): N 120.302 120.302 119.463 0.839 RESID 30 (D): HA 4.763 4.763 4.867 -0.104 RESID 30 (D): C 177.147 177.147 174.996 2.151 RESID 30 (D): CA 54.763 54.763 54.245 0.518 RESID 30 (D): CB 42.950 42.950 42.407 0.542 RESID 30 (D): H 8.128 8.128 8.093 0.035 RESID 31 (S): N 113.726 113.726 113.528 0.198 RESID 31 (S): HA 4.629 4.629 5.070 -0.441 RESID 31 (S): C 178.127 178.127 173.074 5.053 RESID 31 (S): CA 58.869 58.869 57.694 1.175 RESID 31 (S): CB 64.796 64.796 66.960 -2.164 RESID 31 (S): H 8.633 8.633 7.729 0.904 RESID 32 (T): N 120.655 120.655 117.237 3.418 RESID 32 (T): HA 4.589 4.589 4.802 -0.213 RESID 32 (T): C 176.368 176.368 173.650 2.718 RESID 32 (T): CA 62.892 62.892 61.257 1.635 RESID 32 (T): CB 69.624 69.624 68.934 0.690 RESID 32 (T): H 8.397 8.397 8.787 -0.390 RESID 33 (A): N 124.923 124.923 124.075 0.848 RESID 33 (A): HA 3.795 3.795 4.394 -0.599 RESID 33 (A): C 177.708 177.708 176.654 1.054 RESID 33 (A): CA 55.828 55.828 52.673 3.155 RESID 33 (A): CB 19.849 19.849 18.304 1.545 RESID 33 (A): H 8.251 8.251 8.270 -0.019 RESID 34 (D): N 114.016 114.016 116.317 -2.301 RESID 34 (D): HA 4.731 4.731 4.618 0.113 RESID 34 (D): C 176.973 176.973 176.122 0.851 RESID 34 (D): CA 54.581 54.581 53.671 0.910 RESID 34 (D): CB 41.900 41.900 41.694 0.206 RESID 34 (D): H 8.398 8.398 7.934 0.464 RESID 35 (V): N 123.637 123.637 120.171 3.466 RESID 35 (V): HA 4.260 4.260 4.606 -0.346 RESID 35 (V): C 177.725 177.725 174.201 3.524 RESID 35 (V): CA 63.492 63.492 60.155 3.337 RESID 35 (V): CB 33.757 33.757 34.111 -0.354 RESID 35 (V): H 7.323 7.323 7.368 -0.045 RESID 36 (T): N 121.552 121.552 116.732 4.820 RESID 36 (T): HA 4.642 4.642 4.769 -0.127 RESID 36 (T): C 176.268 176.268 175.689 0.579 RESID 36 (T): CA 62.597 62.597 59.902 2.695 RESID 36 (T): CB 72.388 72.388 71.586 0.802 RESID 36 (T): H 9.078 9.078 8.137 0.941 RESID 37 (Y): N 122.486 122.486 121.382 1.104 RESID 37 (Y): HA 3.434 3.434 3.675 -0.241 RESID 37 (Y): C 177.216 177.216 176.369 0.847 RESID 37 (Y): CA 63.041 63.041 61.138 1.903 RESID 37 (Y): CB 39.494 39.494 36.665 2.829 RESID 37 (Y): H 9.247 9.247 8.832 0.415 RESID 38 (E): N 116.626 116.626 120.050 -3.424 RESID 38 (E): HA 3.679 3.679 3.518 0.161 RESID 38 (E): C 180.453 180.453 178.297 2.156 RESID 38 (E): CA 61.445 61.445 58.989 2.455 RESID 38 (E): CB 30.159 30.159 28.626 1.533 RESID 38 (E): H 8.782 8.782 7.406 1.376 RESID 39 (D): N 120.670 120.670 119.790 0.880 RESID 39 (D): HA 4.372 4.372 4.386 -0.014 RESID 39 (D): C 180.015 180.015 178.374 1.641 RESID 39 (D): CA 58.219 58.219 56.955 1.264 RESID 39 (D): CB 41.234 41.234 40.811 0.423 RESID 39 (D): H 7.916 7.916 7.519 0.397 RESID 40 (A): N 126.126 126.126 123.125 3.001 RESID 40 (A): HA 3.840 3.840 4.045 -0.205 RESID 40 (A): C 179.923 179.923 179.359 0.564 RESID 40 (A): CA 56.345 56.345 55.307 1.038 RESID 40 (A): CB 19.853 19.853 18.613 1.240 RESID 40 (A): H 8.318 8.318 8.276 0.042 RESID 41 (I): N 118.850 118.850 118.952 -0.102 RESID 41 (I): HA 3.468 3.468 3.584 -0.116 RESID 41 (I): C 179.106 179.106 177.826 1.280 RESID 41 (I): CA 64.379 64.379 65.069 -0.690 RESID 41 (I): CB 37.291 37.291 37.782 -0.491 RESID 41 (I): H 8.151 8.151 8.089 0.062 RESID 42 (K): N 120.585 120.585 119.361 1.224 RESID 42 (K): HA 3.984 3.984 3.847 0.137 RESID 42 (K): C 180.883 180.883 178.479 2.404 RESID 42 (K): CA 60.885 60.885 60.013 0.872 RESID 42 (K): CB 33.541 33.541 32.094 1.446 RESID 42 (K): H 7.519 7.519 7.745 -0.226 RESID 43 (E): N 121.167 121.167 119.972 1.195 RESID 43 (E): HA 4.316 4.316 4.013 0.303 RESID 43 (E): C 179.969 179.969 178.872 1.097 RESID 43 (E): CA 60.006 60.006 59.275 0.731 RESID 43 (E): CB 30.741 30.741 29.298 1.443 RESID 43 (E): H 7.911 7.911 7.670 0.241 RESID 44 (L): N 121.081 121.081 120.025 1.056 RESID 44 (L): HA 4.191 4.191 4.192 -0.001 RESID 44 (L): C 180.778 180.778 179.775 1.003 RESID 44 (L): CA 58.933 58.933 58.450 0.482 RESID 44 (L): CB 42.885 42.885 41.465 1.419 RESID 44 (L): H 8.424 8.424 7.728 0.696 RESID 45 (Q): N 121.129 121.129 119.576 1.553 RESID 45 (Q): HA 4.029 4.029 4.125 -0.096 RESID 45 (Q): C 179.911 179.911 178.837 1.074 RESID 45 (Q): CA 60.359 60.359 58.415 1.944 RESID 45 (Q): CB 29.022 29.022 28.303 0.719 RESID 45 (Q): H 8.971 8.971 8.327 0.644 RESID 46 (K): N 121.830 121.830 120.999 0.831 RESID 46 (K): HA 4.007 4.007 3.884 0.123 RESID 46 (K): C 180.898 180.898 178.797 2.101 RESID 46 (K): CA 60.644 60.644 59.942 0.702 RESID 46 (K): CB 32.464 32.464 32.124 0.340 RESID 46 (K): H 7.769 7.769 7.758 0.011 RESID 47 (W): N 119.737 119.737 120.634 -0.897 RESID 47 (W): HA 3.956 3.956 4.280 -0.324 RESID 47 (W): C 179.173 179.173 178.577 0.596 RESID 47 (W): CA 63.046 63.046 59.709 3.337 RESID 47 (W): CB 29.615 29.615 29.572 0.043 RESID 47 (W): H 8.002 8.002 8.324 -0.322 RESID 48 (S): N 114.940 114.940 113.855 1.085 RESID 48 (S): HA 4.072 4.072 4.044 0.028 RESID 48 (S): C 178.249 178.249 177.141 1.108 RESID 48 (S): CA 63.707 63.707 61.714 1.993 RESID 48 (S): H 8.901 8.901 8.586 0.315 RESID 49 (Q): N 121.411 121.411 122.632 -1.221 RESID 49 (Q): HA 4.197 4.197 4.066 0.131 RESID 49 (Q): C 179.809 179.809 178.067 1.742 RESID 49 (Q): CA 59.859 59.859 58.971 0.888 RESID 49 (Q): CB 29.193 29.193 28.703 0.490 RESID 49 (Q): H 7.950 7.950 7.626 0.324 RESID 50 (R): N 121.809 121.809 120.225 1.584 RESID 50 (R): HA 4.051 4.051 4.114 -0.063 RESID 50 (R): C 179.464 179.464 179.275 0.189 RESID 50 (R): CA 61.047 61.047 59.689 1.358 RESID 50 (R): CB 31.993 31.993 30.415 1.579 RESID 50 (R): H 7.834 7.834 8.257 -0.423 RESID 51 (I): N 120.569 120.569 118.508 2.061 RESID 51 (I): HA 4.488 4.488 4.274 0.214 RESID 51 (I): C 181.848 181.848 178.052 3.796 RESID 51 (I): CA 64.563 64.563 64.553 0.010 RESID 51 (I): CB 40.693 40.693 37.967 2.726 RESID 51 (I): H 8.127 8.127 8.640 -0.513 RESID 52 (A): N 124.538 124.538 120.882 3.656 RESID 52 (A): HA 4.209 4.209 4.154 0.055 RESID 52 (A): C 181.120 181.120 178.955 2.165 RESID 52 (A): CA 56.419 56.419 54.210 2.209 RESID 52 (A): CB 19.416 19.416 19.088 0.328 RESID 52 (A): H 8.526 8.526 7.421 1.105 RESID 53 (S): N 111.097 111.097 114.172 -3.075 RESID 53 (S): HA 4.428 4.428 4.302 0.126 RESID 53 (S): C 176.608 176.608 176.235 0.373 RESID 53 (S): CA 60.248 60.248 59.730 0.518 RESID 53 (S): CB 65.098 65.098 64.540 0.558 RESID 53 (S): H 8.124 8.124 8.408 -0.284 RESID 54 (G): N 110.581 110.581 109.406 1.175 RESID 54 (G): C 175.699 175.699 174.621 1.078 RESID 54 (G): CA 46.431 46.431 44.768 1.663 RESID 54 (G): H 7.904 7.904 8.313 -0.409 RESID 55 (E): N 122.231 122.231 119.988 2.243 RESID 55 (E): HA 4.003 4.003 4.176 -0.173 RESID 55 (E): C 177.647 177.647 176.776 0.871 RESID 55 (E): CA 60.088 60.088 58.423 1.665 RESID 55 (E): CB 31.623 31.623 30.299 1.325 RESID 55 (E): H 8.204 8.204 7.992 0.212 RESID 56 (V): N 111.615 111.615 112.115 -0.500 RESID 56 (V): HA 4.579 4.579 4.601 -0.022 RESID 56 (V): C 175.225 175.225 174.461 0.764 RESID 56 (V): CA 59.684 59.684 59.790 -0.106 RESID 56 (V): CB 36.533 36.533 35.895 0.638 RESID 56 (V): H 7.274 7.274 7.471 -0.197 RESID 57 (S): N 119.532 119.532 114.547 4.985 RESID 57 (S): HA 4.692 4.692 4.762 -0.070 RESID 57 (S): C 176.092 176.092 175.492 0.600 RESID 57 (S): CA 58.189 58.189 56.564 1.625 RESID 57 (S): CB 66.447 66.447 65.329 1.118 RESID 57 (S): H 8.637 8.637 8.215 0.422 RESID 58 (F): N 123.609 123.609 122.594 1.015 RESID 58 (F): HA 3.654 3.654 4.179 -0.525 RESID 58 (F): C 177.469 177.469 176.844 0.625 RESID 58 (F): CA 63.857 63.857 61.115 2.742 RESID 58 (F): CB 40.966 40.966 38.750 2.216 RESID 58 (F): H 9.326 9.326 9.103 0.223 RESID 59 (E): N 116.994 116.994 118.683 -1.689 RESID 59 (E): HA 4.205 4.205 4.317 -0.112 RESID 59 (E): C 180.852 180.852 179.345 1.507 RESID 59 (E): CA 61.367 61.367 59.661 1.706 RESID 59 (E): CB 29.830 29.830 29.226 0.604 RESID 59 (E): H 9.464 9.464 8.755 0.709 RESID 60 (E): N 122.452 122.452 118.733 3.719 RESID 60 (E): HA 4.023 4.023 4.067 -0.044 RESID 60 (E): C 179.899 179.899 178.602 1.297 RESID 60 (E): CA 60.013 60.013 58.705 1.308 RESID 60 (E): CB 31.185 31.185 29.152 2.033 RESID 60 (E): H 7.978 7.978 7.503 0.475 RESID 61 (A): N 123.053 123.053 122.230 0.823 RESID 61 (A): HA 3.581 3.581 2.999 0.582 RESID 61 (A): C 179.854 179.854 178.867 0.987 RESID 61 (A): CA 55.881 55.881 54.494 1.387 RESID 61 (A): CB 20.060 20.060 17.648 2.412 RESID 61 (A): H 8.157 8.157 7.423 0.734 RESID 62 (A): N 120.029 120.029 120.844 -0.815 RESID 62 (A): HA 3.552 3.552 3.978 -0.426 RESID 62 (A): C 181.080 181.080 179.580 1.500 RESID 62 (A): CA 56.418 56.418 55.060 1.358 RESID 62 (A): CB 18.042 18.042 18.408 -0.366 RESID 62 (A): H 8.540 8.540 8.538 0.002 RESID 63 (S): N 113.010 113.010 111.584 1.426 RESID 63 (S): HA 4.766 4.766 4.353 0.413 RESID 63 (S): C 176.299 176.299 176.016 0.283 RESID 63 (S): CA 62.414 62.414 60.921 1.493 RESID 63 (S): CB 64.687 64.687 63.379 1.308 RESID 63 (S): H 8.013 8.013 7.756 0.257 RESID 64 (Q): N 115.830 115.830 116.603 -0.773 RESID 64 (Q): HA 4.130 4.130 4.376 -0.246 RESID 64 (Q): C 178.579 178.579 176.965 1.614 RESID 64 (Q): CA 58.366 58.366 57.526 0.840 RESID 64 (Q): CB 31.376 31.376 29.606 1.770 RESID 64 (Q): H 7.496 7.496 7.492 0.004 RESID 65 (R): N 115.716 115.716 116.341 -0.625 RESID 65 (R): HA 4.461 4.461 4.523 -0.062 RESID 65 (R): C 176.601 176.601 176.708 -0.107 RESID 65 (R): CA 52.631 52.631 54.777 -2.146 RESID 65 (R): CB 32.656 32.656 31.163 1.493 RESID 65 (R): H 7.693 7.693 8.369 -0.676 RESID 66 (S): N 114.680 114.680 115.863 -1.183 RESID 66 (S): HA 4.222 4.222 4.704 -0.482 RESID 66 (S): C 177.034 177.034 175.339 1.695 RESID 66 (S): CA 59.677 59.677 58.389 1.288 RESID 66 (S): CB 65.786 65.786 63.017 2.769 RESID 66 (S): H 8.528 8.528 7.751 0.777 RESID 67 (D): N 123.612 123.612 124.364 -0.752 RESID 67 (D): HA 4.899 4.899 4.388 0.511 RESID 67 (D): C 176.674 176.674 176.609 0.065 RESID 67 (D): CA 55.991 55.991 56.065 -0.074 RESID 67 (D): CB 43.657 43.657 40.757 2.900 RESID 67 (D): H 9.645 9.645 9.063 0.582 RESID 68 (C): N 124.716 124.716 116.995 7.721 RESID 68 (C): HA 4.445 4.445 4.585 -0.140 RESID 68 (C): C 177.747 177.747 177.116 0.631 RESID 68 (C): CA 60.118 60.118 58.570 1.548 RESID 68 (C): CB 30.459 30.459 30.558 -0.100 RESID 68 (C): H 7.903 7.903 7.649 0.254 RESID 69 (G): N 118.503 118.503 111.746 6.757 RESID 69 (G): C 175.872 175.872 175.626 0.246 RESID 69 (G): CA 48.942 48.942 47.097 1.845 RESID 69 (G): H 8.811 8.811 9.006 -0.195 RESID 70 (S): N 120.316 120.316 117.700 2.616 RESID 70 (S): HA 4.245 4.245 4.114 0.131 RESID 70 (S): C 178.404 178.404 175.992 2.412 RESID 70 (S): CA 61.611 61.611 60.361 1.250 RESID 70 (S): CB 64.297 64.297 62.524 1.773 RESID 70 (S): H 9.556 9.556 7.797 1.759 RESID 71 (Y): N 129.376 129.376 122.161 7.215 RESID 71 (Y): HA 4.031 4.031 4.290 -0.259 RESID 71 (Y): C 177.613 177.613 177.554 0.059 RESID 71 (Y): CA 62.392 62.392 59.413 2.978 RESID 71 (Y): CB 36.797 36.797 36.627 0.170 RESID 71 (Y): H 8.584 8.584 8.243 0.341 RESID 72 (A): N 122.673 122.673 121.339 1.334 RESID 72 (A): HA 3.645 3.645 3.776 -0.131 RESID 72 (A): C 179.011 179.011 177.949 1.062 RESID 72 (A): CA 54.290 54.290 53.439 0.851 RESID 72 (A): CB 19.121 19.121 18.303 0.818 RESID 72 (A): H 5.645 5.645 6.918 -1.273 RESID 73 (S): N 114.496 114.496 112.428 2.068 RESID 73 (S): HA 4.782 4.782 4.538 0.244 RESID 73 (S): C 177.320 177.320 174.570 2.750 RESID 73 (S): CA 57.287 57.287 57.120 0.167 RESID 73 (S): CB 64.538 64.538 64.320 0.218 RESID 73 (S): H 7.654 7.654 7.467 0.187 RESID 74 (G): N 112.182 112.182 108.361 3.821 RESID 74 (G): C 174.379 174.379 175.012 -0.633 RESID 74 (G): CA 48.434 48.434 45.275 3.159 RESID 74 (G): H 7.933 7.933 7.501 0.432 RESID 75 (G): N 126.463 126.463 108.517 17.946 RESID 75 (G): C 175.121 175.121 172.007 3.114 RESID 75 (G): CA 46.072 46.072 45.464 0.608 RESID 75 (G): H 7.994 7.994 8.388 -0.394 RESID 76 (D): N 118.815 118.815 120.721 -1.906 RESID 76 (D): HA 4.414 4.414 4.475 -0.061 RESID 76 (D): C 177.362 177.362 174.843 2.519 RESID 76 (D): CA 56.123 56.123 53.449 2.674 RESID 76 (D): CB 42.451 42.451 42.992 -0.541 RESID 76 (D): H 6.956 6.956 7.639 -0.683 RESID 77 (L): N 128.720 128.720 123.030 5.690 RESID 77 (L): HA 4.355 4.355 4.618 -0.263 RESID 77 (L): C 179.412 179.412 177.549 1.863 RESID 77 (L): CA 56.134 56.134 53.544 2.590 RESID 77 (L): CB 44.842 44.842 43.292 1.550 RESID 77 (L): H 8.694 8.694 8.293 0.401 RESID 78 (G): N 109.695 109.695 107.889 1.806 RESID 78 (G): C 173.473 173.473 174.805 -1.332 RESID 78 (G): CA 45.346 45.346 45.133 0.213 RESID 78 (G): H 8.682 8.682 7.616 1.066 RESID 79 (F): N 115.646 115.646 114.828 0.818 RESID 79 (F): HA 5.219 5.219 3.884 1.335 RESID 79 (F): C 178.904 178.904 175.050 3.854 RESID 79 (F): CA 59.456 59.456 59.420 0.036 RESID 79 (F): CB 41.817 41.817 37.941 3.876 RESID 79 (F): H 8.203 8.203 7.352 0.851 RESID 80 (F): N 119.508 119.508 117.858 1.650 RESID 80 (F): HA 5.137 5.137 5.041 0.096 RESID 80 (F): C 174.331 174.331 174.004 0.327 RESID 80 (F): CA 56.896 56.896 56.091 0.805 RESID 80 (F): CB 42.463 42.463 41.229 1.234 RESID 80 (F): H 9.112 9.112 8.600 0.512 RESID 81 (S): N 116.578 116.578 115.782 0.796 RESID 81 (S): HA 4.957 4.957 4.850 0.107 RESID 81 (S): C 176.191 176.191 175.437 0.754 RESID 81 (S): CA 58.065 58.065 58.198 -0.133 RESID 81 (S): CB 66.514 66.514 64.217 2.297 RESID 81 (S): H 8.930 8.930 9.569 -0.639 RESID 82 (S): N 118.715 118.715 116.089 2.626 RESID 82 (S): HA 4.420 4.420 4.447 -0.027 RESID 82 (S): C 176.946 176.946 175.787 1.159 RESID 82 (S): CA 60.988 60.988 60.092 0.896 RESID 82 (S): CB 64.242 64.242 62.861 1.381 RESID 82 (S): H 8.751 8.751 8.561 0.190 RESID 83 (G): N 117.069 117.069 109.058 8.011 RESID 83 (G): C 175.628 175.628 173.639 1.989 RESID 83 (G): CA 46.632 46.632 44.697 1.935 RESID 83 (G): H 10.009 10.009 8.233 1.776 RESID 84 (E): N 120.322 120.322 122.335 -2.013 RESID 84 (E): HA 4.231 4.231 4.409 -0.178 RESID 84 (E): C 178.456 178.456 176.110 2.346 RESID 84 (E): CA 59.727 59.727 56.174 3.553 RESID 84 (E): CB 32.721 32.721 30.571 2.150 RESID 84 (E): H 7.812 7.812 7.876 -0.064 RESID 85 (M): N 117.156 117.156 118.205 -1.049 RESID 85 (M): HA 4.569 4.569 4.436 0.133 RESID 85 (M): C 176.991 176.991 175.833 1.158 RESID 85 (M): CA 53.174 53.174 53.869 -0.695 RESID 85 (M): CB 34.386 34.386 33.097 1.289 RESID 85 (M): H 8.601 8.601 7.954 0.647 RESID 86 (M): N 119.413 119.413 119.391 0.022 RESID 86 (M): HA 4.273 4.273 4.594 -0.321 RESID 86 (M): C 178.979 178.979 177.370 1.609 RESID 86 (M): CA 58.320 58.320 52.713 5.607 RESID 86 (M): CB 34.339 34.339 33.450 0.889 RESID 86 (M): H 8.413 8.413 7.980 0.433 RESID 87 (K): N 126.834 126.834 124.982 1.852 RESID 87 (K): HA 4.740 4.740 4.462 0.278 RESID 87 (K): C 175.267 175.267 176.685 -1.418 RESID 87 (K): CA 62.461 62.461 61.105 1.356 RESID 87 (K): CB 31.435 31.435 29.919 1.516 RESID 87 (K): H 9.099 9.099 8.967 0.132 RESID 88 (P): HA 4.465 4.465 4.300 0.165 RESID 88 (P): C 180.671 180.671 178.724 1.947 RESID 88 (P): CA 66.743 66.743 65.592 1.151 RESID 88 (P): CB 32.256 32.256 31.494 0.762 RESID 89 (F): N 116.583 116.583 119.670 -3.087 RESID 89 (F): HA 3.647 3.647 4.099 -0.452 RESID 89 (F): C 177.086 177.086 176.684 0.402 RESID 89 (F): CA 61.484 61.484 61.463 0.021 RESID 89 (F): CB 41.510 41.510 39.093 2.417 RESID 89 (F): H 7.102 7.102 7.622 -0.520 RESID 90 (E): N 120.506 120.506 118.406 2.100 RESID 90 (E): HA 3.724 3.724 3.895 -0.171 RESID 90 (E): C 179.102 179.102 178.762 0.340 RESID 90 (E): CA 61.857 61.857 59.482 2.375 RESID 90 (E): CB 30.784 30.784 29.159 1.625 RESID 90 (E): H 8.126 8.126 8.755 -0.629 RESID 91 (D): N 118.355 118.355 119.964 -1.609 RESID 91 (D): HA 4.235 4.235 4.372 -0.137 RESID 91 (D): C 180.067 180.067 178.587 1.480 RESID 91 (D): CA 58.304 58.304 57.218 1.086 RESID 91 (D): CB 41.026 41.026 40.866 0.160 RESID 91 (D): H 9.121 9.121 8.207 0.914 RESID 92 (A): N 121.718 121.718 122.562 -0.844 RESID 92 (A): HA 4.072 4.072 4.107 -0.035 RESID 92 (A): C 181.131 181.131 179.526 1.605 RESID 92 (A): CA 55.845 55.845 54.775 1.070 RESID 92 (A): CB 20.099 20.099 18.412 1.687 RESID 92 (A): H 7.154 7.154 7.449 -0.295 RESID 93 (V): N 117.315 117.315 117.107 0.208 RESID 93 (V): HA 3.415 3.415 3.559 -0.144 RESID 93 (V): C 178.908 178.908 177.155 1.753 RESID 93 (V): CA 67.754 67.754 65.832 1.922 RESID 93 (V): CB 32.349 32.349 31.491 0.859 RESID 93 (V): H 7.797 7.797 7.314 0.483 RESID 94 (R): N 116.826 116.826 117.056 -0.230 RESID 94 (R): HA 3.854 3.854 4.130 -0.276 RESID 94 (R): C 177.858 177.858 177.896 -0.038 RESID 94 (R): CA 60.466 60.466 58.191 2.275 RESID 94 (R): CB 31.088 31.088 30.137 0.951 RESID 94 (R): H 8.154 8.154 7.513 0.641 RESID 95 (A): N 118.849 118.849 121.109 -2.260 RESID 95 (A): HA 4.293 4.293 4.207 0.086 RESID 95 (A): C 178.452 178.452 177.988 0.464 RESID 95 (A): CA 53.477 53.477 53.779 -0.302 RESID 95 (A): CB 20.147 20.147 19.122 1.025 RESID 95 (A): H 7.067 7.067 7.411 -0.344 RESID 96 (L): N 120.871 120.871 115.065 5.806 RESID 96 (L): HA 4.514 4.514 4.618 -0.104 RESID 96 (L): C 179.045 179.045 176.002 3.043 RESID 96 (L): CA 55.163 55.163 53.340 1.823 RESID 96 (L): CB 44.932 44.932 43.153 1.779 RESID 96 (L): H 7.396 7.396 7.343 0.053 RESID 97 (K): N 121.289 121.289 120.544 0.745 RESID 97 (K): HA 4.408 4.408 4.382 0.026 RESID 97 (K): C 178.629 178.629 176.717 1.912 RESID 97 (K): CA 56.294 56.294 54.542 1.752 RESID 97 (K): CB 33.395 33.395 33.929 -0.534 RESID 97 (K): H 8.274 8.274 8.464 -0.190 RESID 98 (I): N 122.343 122.343 123.402 -1.059 RESID 98 (I): HA 3.065 3.065 3.686 -0.621 RESID 98 (I): C 178.406 178.406 176.859 1.547 RESID 98 (I): CA 66.294 66.294 63.535 2.759 RESID 98 (I): CB 38.162 38.162 36.919 1.243 RESID 98 (I): H 8.396 8.396 8.548 -0.152 RESID 99 (G): N 118.074 118.074 116.025 2.049 RESID 99 (G): C 174.605 174.605 174.432 0.173 RESID 99 (G): CA 46.173 46.173 44.601 1.572 RESID 99 (G): H 8.988 8.988 8.982 0.006 RESID 100 (D): N 121.984 121.984 122.678 -0.694 RESID 100 (D): HA 4.795 4.795 4.840 -0.045 RESID 100 (D): C 175.344 175.344 175.124 0.220 RESID 100 (D): CA 55.037 55.037 55.158 -0.121 RESID 100 (D): CB 43.953 43.953 42.298 1.655 RESID 100 (D): H 7.978 7.978 8.386 -0.408 RESID 101 (I): N 117.483 117.483 120.564 -3.081 RESID 101 (I): HA 5.160 5.160 4.718 0.442 RESID 101 (I): C 178.147 178.147 176.004 2.143 RESID 101 (I): CA 60.336 60.336 60.235 0.101 RESID 101 (I): CB 41.293 41.293 40.921 0.372 RESID 101 (I): H 8.048 8.048 8.359 -0.311 RESID 102 (S): N 126.778 126.778 124.385 2.393 RESID 102 (S): HA 4.526 4.526 4.799 -0.273 RESID 102 (S): C 172.735 172.735 173.153 -0.418 RESID 102 (S): CA 59.441 59.441 56.813 2.628 RESID 102 (S): CB 64.572 64.572 63.260 1.312 RESID 102 (S): H 9.722 9.722 8.945 0.777 RESID 103 (P): HA 4.819 4.819 4.508 0.311 RESID 103 (P): C 176.647 176.647 176.752 -0.105 RESID 103 (P): CA 63.128 63.128 62.397 0.731 RESID 103 (P): CB 33.439 33.439 32.420 1.019 RESID 104 (I): N 120.048 120.048 119.012 1.036 RESID 104 (I): HA 4.307 4.307 4.082 0.225 RESID 104 (I): C 178.021 178.021 176.333 1.688 RESID 104 (I): CA 65.141 65.141 61.931 3.210 RESID 104 (I): CB 38.970 38.970 37.930 1.040 RESID 104 (I): H 8.199 8.199 8.221 -0.022 RESID 105 (V): N 130.676 130.676 128.451 2.225 RESID 105 (V): HA 4.357 4.357 4.367 -0.010 RESID 105 (V): C 175.118 175.118 174.758 0.360 RESID 105 (V): CA 61.807 61.807 60.853 0.954 RESID 105 (V): CB 37.383 37.383 33.119 4.264 RESID 105 (V): H 9.285 9.285 8.923 0.362 RESID 106 (Q): N 128.464 128.464 127.281 1.183 RESID 106 (Q): HA 5.449 5.449 4.778 0.671 RESID 106 (Q): C 176.704 176.704 175.834 0.870 RESID 106 (Q): CA 56.060 56.060 56.881 -0.821 RESID 106 (Q): CB 31.032 31.032 29.381 1.651 RESID 106 (Q): H 8.900 8.900 8.885 0.015 RESID 107 (T): N 116.680 116.680 119.391 -2.711 RESID 107 (T): HA 4.978 4.978 4.705 0.273 RESID 107 (T): C 177.189 177.189 174.537 2.652 RESID 107 (T): CA 61.836 61.836 59.693 2.143 RESID 107 (T): CB 73.663 73.663 70.328 3.335 RESID 107 (T): H 9.275 9.275 8.986 0.289 RESID 108 (D): N 119.651 119.651 121.463 -1.812 RESID 108 (D): HA 4.578 4.578 4.501 0.077 RESID 108 (D): C 179.034 179.034 177.427 1.607 RESID 108 (D): CA 57.955 57.955 57.500 0.455 RESID 108 (D): CB 42.016 42.016 40.615 1.401 RESID 108 (D): H 8.945 8.945 8.683 0.262 RESID 109 (S): N 114.257 114.257 113.056 1.201 RESID 109 (S): HA 4.642 4.642 4.333 0.309 RESID 109 (S): C 177.224 177.224 174.549 2.675 RESID 109 (S): CA 62.788 62.788 60.346 2.442 RESID 109 (S): CB 64.767 64.767 63.432 1.335 RESID 109 (S): H 8.968 8.968 8.420 0.548 RESID 110 (G): N 111.288 111.288 106.857 4.431 RESID 110 (G): C 169.468 169.468 172.226 -2.758 RESID 110 (G): CA 46.698 46.698 45.299 1.399 RESID 110 (G): H 7.829 7.829 7.757 0.072 RESID 111 (L): N 122.506 122.506 122.128 0.378 RESID 111 (L): HA 5.371 5.371 4.986 0.385 RESID 111 (L): C 175.948 175.948 175.553 0.395 RESID 111 (L): CA 54.276 54.276 54.203 0.073 RESID 111 (L): CB 45.775 45.775 43.971 1.804 RESID 111 (L): H 8.143 8.143 8.458 -0.315 RESID 112 (H): N 119.518 119.518 123.621 -4.103 RESID 112 (H): HA 6.095 6.095 5.823 0.272 RESID 112 (H): C 179.186 179.186 174.853 4.333 RESID 112 (H): CA 55.380 55.380 54.643 0.737 RESID 112 (H): CB 33.838 33.838 33.315 0.523 RESID 112 (H): H 9.764 9.764 9.202 0.562 RESID 113 (I): N 113.128 113.128 119.375 -6.247 RESID 113 (I): HA 4.459 4.459 4.957 -0.498 RESID 113 (I): C 176.666 176.666 174.181 2.485 RESID 113 (I): CA 64.437 64.437 59.833 4.604 RESID 113 (I): CB 42.736 42.736 40.970 1.766 RESID 113 (I): H 8.117 8.117 8.449 -0.332 RESID 114 (I): N 125.121 125.121 121.966 3.155 RESID 114 (I): HA 4.770 4.770 5.217 -0.447 RESID 114 (I): C 173.792 173.792 174.326 -0.534 RESID 114 (I): CA 61.984 61.984 59.720 2.264 RESID 114 (I): CB 43.683 43.683 42.014 1.669 RESID 114 (I): H 8.604 8.604 9.164 -0.560 RESID 115 (K): N 127.966 127.966 122.719 5.247 RESID 115 (K): HA 5.173 5.173 5.500 -0.327 RESID 115 (K): C 177.267 177.267 175.163 2.104 RESID 115 (K): CA 54.375 54.375 53.947 0.428 RESID 115 (K): CB 36.513 36.513 36.470 0.043 RESID 115 (K): H 9.075 9.075 9.101 -0.026 RESID 116 (R): N 126.762 126.762 123.939 2.823 RESID 116 (R): HA 4.335 4.335 4.259 0.076 RESID 116 (R): C 176.109 176.109 176.079 0.030 RESID 116 (R): CA 58.823 58.823 56.938 1.885 RESID 116 (R): CB 31.857 31.857 31.069 0.788 RESID 116 (R): H 7.830 7.830 8.562 -0.732 RESID 117 (L): N 128.545 128.545 128.245 0.300 RESID 117 (L): HA 4.623 4.623 4.627 -0.004 RESID 117 (L): C 176.857 176.857 175.818 1.039 RESID 117 (L): CA 55.992 55.992 54.950 1.042 RESID 117 (L): CB 45.139 45.139 43.247 1.892 RESID 117 (L): H 8.534 8.534 8.833 -0.299 N HA C CA CB H RESID 6 (E): 4.490 -0.264 1.854 2.355 0.831 0.732 RESID 7 (K): 3.918 0.259 2.013 -0.216 4.172 -0.266 RESID 8 (L): 1.099 -0.424 2.019 1.306 -0.330 -0.482 RESID 9 (R): -1.950 0.964 2.079 2.333 2.500 -0.721 RESID 10 (A): -0.323 0.085 -0.835 0.306 1.964 -0.994 RESID 11 (A): -1.244 1.126 2.266 0.234 3.023 0.254 RESID 12 (H): -1.843 0.492 -0.298 1.589 5.591 1.461 RESID 13 (L): 5.826 -1.130 -0.559 3.052 -0.534 -0.383 RESID 14 (L): 0.745 -0.849 0.921 0.255 0.196 -0.810 RESID 15 (V): 0.924 -0.327 2.213 1.447 0.387 0.589 RESID 16 (K): -1.450 -0.234 0.730 3.002 4.682 -0.471 RESID 17 (F): -4.428 0.154 -0.335 2.315 0.620 0.556 RESID 18 (S): 3.167 -0.152 4.302 1.032 1.053 0.356 RESID 19 (G): ----- ----- 0.772 1.263 ----- ----- RESID 20 (S): 5.784 -0.067 -0.229 4.239 0.518 0.153 RESID 21 (R): 4.632 0.069 0.632 1.086 -0.555 0.474 RESID 22 (N): 2.502 0.267 ----- 0.172 0.559 0.669 RESID 23 (P): ----- -0.353 0.956 2.473 -1.003 ----- RESID 24 (V): 8.697 -0.095 2.658 2.591 0.149 1.312 RESID 25 (S): 3.440 -0.701 2.924 3.877 -0.825 0.761 RESID 26 (R): 4.635 0.314 -1.140 0.843 0.482 -0.572 RESID 27 (R): 3.944 -0.414 0.598 0.891 2.343 -0.311 RESID 28 (T): 19.405 -0.199 1.311 0.157 -0.547 -0.448 RESID 29 (G): -0.475 ----- 0.651 0.812 ----- -1.036 RESID 30 (D): 0.839 -0.104 2.151 0.518 0.542 0.035 RESID 31 (S): 0.198 -0.441 5.053 1.175 -2.164 0.904 RESID 32 (T): 3.418 -0.213 2.718 1.635 0.690 -0.390 RESID 33 (A): 0.848 -0.599 1.054 3.155 1.545 -0.019 RESID 34 (D): -2.301 0.113 0.851 0.910 0.206 0.464 RESID 35 (V): 3.466 -0.346 3.524 3.337 -0.354 -0.045 RESID 36 (T): 4.820 -0.127 0.579 2.695 0.802 0.941 RESID 37 (Y): 1.104 -0.241 0.847 1.903 2.829 0.415 RESID 38 (E): -3.424 0.161 2.156 2.455 1.533 1.376 RESID 39 (D): 0.880 -0.014 1.641 1.264 0.423 0.397 RESID 40 (A): 3.001 -0.205 0.564 1.038 1.240 0.042 RESID 41 (I): -0.102 -0.116 1.280 -0.690 -0.491 0.062 RESID 42 (K): 1.224 0.137 2.404 0.872 1.446 -0.226 RESID 43 (E): 1.195 0.303 1.097 0.731 1.443 0.241 RESID 44 (L): 1.056 -0.001 1.003 0.482 1.419 0.696 RESID 45 (Q): 1.553 -0.096 1.074 1.944 0.719 0.644 RESID 46 (K): 0.831 0.123 2.101 0.702 0.340 0.011 RESID 47 (W): -0.897 -0.324 0.596 3.337 0.043 -0.322 RESID 48 (S): 1.085 0.028 1.108 1.993 ----- 0.315 RESID 49 (Q): -1.221 0.131 1.742 0.888 0.490 0.324 RESID 50 (R): 1.584 -0.063 0.189 1.358 1.579 -0.423 RESID 51 (I): 2.061 0.214 3.796 0.010 2.726 -0.513 RESID 52 (A): 3.656 0.055 2.165 2.209 0.328 1.105 RESID 53 (S): -3.075 0.126 0.373 0.518 0.558 -0.284 RESID 54 (G): 1.175 ----- 1.078 1.663 ----- -0.409 RESID 55 (E): 2.243 -0.173 0.871 1.665 1.325 0.212 RESID 56 (V): -0.500 -0.022 0.764 -0.106 0.638 -0.197 RESID 57 (S): 4.985 -0.070 0.600 1.625 1.118 0.422 RESID 58 (F): 1.015 -0.525 0.625 2.742 2.216 0.223 RESID 59 (E): -1.689 -0.112 1.507 1.706 0.604 0.709 RESID 60 (E): 3.719 -0.044 1.297 1.308 2.033 0.475 RESID 61 (A): 0.823 0.582 0.987 1.387 2.412 0.734 RESID 62 (A): -0.815 -0.426 1.500 1.358 -0.366 0.002 RESID 63 (S): 1.426 0.413 0.283 1.493 1.308 0.257 RESID 64 (Q): -0.773 -0.246 1.614 0.840 1.770 0.004 RESID 65 (R): -0.625 -0.062 -0.107 -2.146 1.493 -0.676 RESID 66 (S): -1.183 -0.482 1.695 1.288 2.769 0.777 RESID 67 (D): -0.752 0.511 0.065 -0.074 2.900 0.582 RESID 68 (C): 7.721 -0.140 0.631 1.548 -0.100 0.254 RESID 69 (G): 6.757 ----- 0.246 1.845 ----- -0.195 RESID 70 (S): 2.616 0.131 2.412 1.250 1.773 1.759 RESID 71 (Y): 7.215 -0.259 0.059 2.978 0.170 0.341 RESID 72 (A): 1.334 -0.131 1.062 0.851 0.818 -1.273 RESID 73 (S): 2.068 0.244 2.750 0.167 0.218 0.187 RESID 74 (G): 3.821 ----- -0.633 3.159 ----- 0.432 RESID 75 (G): 17.946 ----- 3.114 0.608 ----- -0.394 RESID 76 (D): -1.906 -0.061 2.519 2.674 -0.541 -0.683 RESID 77 (L): 5.690 -0.263 1.863 2.590 1.550 0.401 RESID 78 (G): 1.806 ----- -1.332 0.213 ----- 1.066 RESID 79 (F): 0.818 1.335 3.854 0.036 3.876 0.851 RESID 80 (F): 1.650 0.096 0.327 0.805 1.234 0.512 RESID 81 (S): 0.796 0.107 0.754 -0.133 2.297 -0.639 RESID 82 (S): 2.626 -0.027 1.159 0.896 1.381 0.190 RESID 83 (G): 8.011 ----- 1.989 1.935 ----- 1.776 RESID 84 (E): -2.013 -0.178 2.346 3.553 2.150 -0.064 RESID 85 (M): -1.049 0.133 1.158 -0.695 1.289 0.647 RESID 86 (M): 0.022 -0.321 1.609 5.607 0.889 0.433 RESID 87 (K): 1.852 0.278 -1.418 1.356 1.516 0.132 RESID 88 (P): ----- 0.165 1.947 1.151 0.762 ----- RESID 89 (F): -3.087 -0.452 0.402 0.021 2.417 -0.520 RESID 90 (E): 2.100 -0.171 0.340 2.375 1.625 -0.629 RESID 91 (D): -1.609 -0.137 1.480 1.086 0.160 0.914 RESID 92 (A): -0.844 -0.035 1.605 1.070 1.687 -0.295 RESID 93 (V): 0.208 -0.144 1.753 1.922 0.859 0.483 RESID 94 (R): -0.230 -0.276 -0.038 2.275 0.951 0.641 RESID 95 (A): -2.260 0.086 0.464 -0.302 1.025 -0.344 RESID 96 (L): 5.806 -0.104 3.043 1.823 1.779 0.053 RESID 97 (K): 0.745 0.026 1.912 1.752 -0.534 -0.190 RESID 98 (I): -1.059 -0.621 1.547 2.759 1.243 -0.152 RESID 99 (G): 2.049 ----- 0.173 1.572 ----- 0.006 RESID 100 (D): -0.694 -0.045 0.220 -0.121 1.655 -0.408 RESID 101 (I): -3.081 0.442 2.143 0.101 0.372 -0.311 RESID 102 (S): 2.393 -0.273 -0.418 2.628 1.312 0.777 RESID 103 (P): ----- 0.311 -0.105 0.731 1.019 ----- RESID 104 (I): 1.036 0.225 1.688 3.210 1.040 -0.022 RESID 105 (V): 2.225 -0.010 0.360 0.954 4.264 0.362 RESID 106 (Q): 1.183 0.671 0.870 -0.821 1.651 0.015 RESID 107 (T): -2.711 0.273 2.652 2.143 3.335 0.289 RESID 108 (D): -1.812 0.077 1.607 0.455 1.401 0.262 RESID 109 (S): 1.201 0.309 2.675 2.442 1.335 0.548 RESID 110 (G): 4.431 ----- -2.758 1.399 ----- 0.072 RESID 111 (L): 0.378 0.385 0.395 0.073 1.804 -0.315 RESID 112 (H): -4.103 0.272 4.333 0.737 0.523 0.562 RESID 113 (I): -6.247 -0.498 2.485 4.604 1.766 -0.332 RESID 114 (I): 3.155 -0.447 -0.534 2.264 1.669 -0.560 RESID 115 (K): 5.247 -0.327 2.104 0.428 0.043 -0.026 RESID 116 (R): 2.823 0.076 0.030 1.885 0.788 -0.732 RESID 117 (L): 0.300 -0.004 1.039 1.042 1.892 -0.299 DATA CS_STAT_INFO N RMS: 3.944 ppm Count: 109 Average Difference: -1.538 +/- 3.649 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 103 Average Difference: 0.029 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.754 ppm Count: 112 Average Difference: -1.221 +/- 1.265 ppm DATA CS_STAT_INFO CA RMS: 1.865 ppm Count: 113 Average Difference: -1.408 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 1.711 ppm Count: 102 Average Difference: -1.186 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 109 Average Difference: -0.139 +/- 0.586 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (S): N 117.478 117.478 116.954 0.524 RESID 5 (S): HA 4.393 4.393 4.384 0.009 RESID 5 (S): C 175.466 175.466 174.954 0.512 RESID 5 (S): CA 59.622 59.622 60.031 -0.409 RESID 5 (S): CB 64.896 64.896 62.919 1.977 RESID 5 (S): H 8.317 8.317 8.391 -0.074 RESID 6 (E): N 123.783 123.783 120.601 3.182 RESID 6 (E): HA 4.278 4.278 4.389 -0.111 RESID 6 (E): C 177.189 177.189 175.826 1.363 RESID 6 (E): CA 57.791 57.791 55.788 2.003 RESID 6 (E): CB 31.568 31.568 31.059 0.509 RESID 6 (E): H 8.359 8.359 7.822 0.537 RESID 7 (K): N 122.875 122.875 118.508 4.367 RESID 7 (K): HA 4.514 4.514 4.357 0.157 RESID 7 (K): C 176.557 176.557 175.130 1.427 RESID 7 (K): CA 56.826 56.826 57.081 -0.255 RESID 7 (K): CB 35.393 35.393 32.205 3.188 RESID 7 (K): H 8.193 8.193 8.566 -0.373 RESID 8 (L): N 123.258 123.258 123.175 0.083 RESID 8 (L): HA 4.394 4.394 4.719 -0.325 RESID 8 (L): C 175.699 175.699 173.238 2.461 RESID 8 (L): CA 54.542 54.542 54.076 0.466 RESID 8 (L): CB 46.512 46.512 46.810 -0.298 RESID 8 (L): H 8.265 8.265 9.035 -0.770 RESID 9 (R): N 117.197 117.197 119.824 -2.627 RESID 9 (R): HA 4.604 4.604 3.551 1.053 RESID 9 (R): C 175.633 175.633 173.327 2.306 RESID 9 (R): CA 57.175 57.175 55.007 2.168 RESID 9 (R): CB 35.420 35.420 33.213 2.207 RESID 9 (R): H 7.759 7.759 8.218 -0.459 RESID 10 (A): N 126.954 126.954 127.609 -0.655 RESID 10 (A): HA 5.140 5.140 5.030 0.110 RESID 10 (A): C 174.004 174.004 175.157 -1.153 RESID 10 (A): CA 51.867 51.867 51.729 0.138 RESID 10 (A): CB 25.007 25.007 22.723 2.284 RESID 10 (A): H 7.637 7.637 8.446 -0.809 RESID 11 (A): N 122.081 122.081 124.897 -2.816 RESID 11 (A): HA 5.790 5.790 4.959 0.831 RESID 11 (A): C 177.446 177.446 175.923 1.523 RESID 11 (A): CA 50.276 50.276 50.687 -0.411 RESID 11 (A): CB 23.621 23.621 21.255 2.366 RESID 11 (A): H 8.991 8.991 8.841 0.150 RESID 12 (H): N 118.002 118.002 120.107 -2.105 RESID 12 (H): HA 6.129 6.129 5.824 0.305 RESID 12 (H): C 172.689 172.689 173.150 -0.461 RESID 12 (H): CA 55.096 55.096 54.077 1.019 RESID 12 (H): CB 38.732 38.732 33.195 5.537 RESID 12 (H): H 9.489 9.489 8.375 1.114 RESID 13 (L): N 126.276 126.276 121.415 4.861 RESID 13 (L): HA 3.906 3.906 4.864 -0.958 RESID 13 (L): C 174.163 174.163 174.751 -0.588 RESID 13 (L): CA 56.703 56.703 53.381 3.322 RESID 13 (L): CB 45.567 45.567 46.184 -0.617 RESID 13 (L): H 8.866 8.866 9.389 -0.523 RESID 14 (L): N 127.134 127.134 125.785 1.349 RESID 14 (L): HA 4.738 4.738 5.355 -0.617 RESID 14 (L): C 175.626 175.626 174.671 0.955 RESID 14 (L): CA 53.603 53.603 53.219 0.384 RESID 14 (L): CB 45.695 45.695 44.713 0.982 RESID 14 (L): H 7.762 7.762 8.511 -0.749 RESID 15 (V): N 129.450 129.450 128.619 0.831 RESID 15 (V): HA 4.410 4.410 4.465 -0.055 RESID 15 (V): C 177.055 177.055 174.900 2.155 RESID 15 (V): CA 62.841 62.841 61.074 1.767 RESID 15 (V): CB 34.389 34.389 35.023 -0.634 RESID 15 (V): H 9.667 9.667 8.990 0.677 RESID 16 (K): N 127.188 127.188 126.959 0.229 RESID 16 (K): HA 4.482 4.482 4.596 -0.114 RESID 16 (K): C 176.034 176.034 175.625 0.409 RESID 16 (K): CA 58.166 58.166 55.235 2.931 RESID 16 (K): CB 37.794 37.794 34.735 3.059 RESID 16 (K): H 9.138 9.138 8.388 0.750 RESID 17 (F): N 117.138 117.138 121.417 -4.279 RESID 17 (F): HA 5.254 5.254 4.929 0.325 RESID 17 (F): C 176.588 176.588 177.186 -0.598 RESID 17 (F): CA 57.588 57.588 55.394 2.194 RESID 17 (F): CB 40.359 40.359 40.414 -0.055 RESID 17 (F): H 8.617 8.617 8.405 0.212 RESID 18 (S): N 120.047 120.047 116.994 3.053 RESID 18 (S): HA 4.019 4.019 4.181 -0.162 RESID 18 (S): C 180.099 180.099 175.841 4.258 RESID 18 (S): CA 62.865 62.865 61.783 1.082 RESID 18 (S): CB 64.300 64.300 62.810 1.490 RESID 18 (S): H 9.437 9.437 9.305 0.132 RESID 19 (G): C 175.458 175.458 174.222 1.236 RESID 19 (G): CA 45.782 45.782 44.693 1.089 RESID 20 (S): N 120.550 120.550 114.577 5.973 RESID 20 (S): HA 3.839 3.839 4.060 -0.221 RESID 20 (S): C 174.702 174.702 175.272 -0.570 RESID 20 (S): CA 62.099 62.099 57.970 4.129 RESID 20 (S): CB 65.081 65.081 63.786 1.295 RESID 20 (S): H 7.236 7.236 7.243 -0.007 RESID 21 (R): N 123.998 123.998 122.338 1.660 RESID 21 (R): HA 4.063 4.063 4.035 0.028 RESID 21 (R): C 177.005 177.005 176.328 0.677 RESID 21 (R): CA 59.595 59.595 58.302 1.293 RESID 21 (R): CB 30.106 30.106 30.426 -0.320 RESID 21 (R): H 8.544 8.544 8.333 0.211 RESID 22 (N): N 116.403 116.403 116.298 0.105 RESID 22 (N): HA 5.264 5.264 5.048 0.216 RESID 22 (N): CA 50.820 50.820 50.562 0.258 RESID 22 (N): CB 40.496 40.496 39.640 0.856 RESID 22 (N): H 8.412 8.412 7.843 0.569 RESID 23 (P): HA 4.338 4.338 4.529 -0.191 RESID 23 (P): C 176.381 176.381 175.222 1.159 RESID 23 (P): CA 64.564 64.564 62.534 2.030 RESID 23 (P): CB 29.310 29.310 30.256 -0.946 RESID 24 (V): N 126.905 126.905 114.327 12.578 RESID 24 (V): HA 4.348 4.348 4.540 -0.192 RESID 24 (V): C 176.393 176.393 173.908 2.485 RESID 24 (V): CA 62.839 62.839 59.399 3.440 RESID 24 (V): CB 35.986 35.986 35.692 0.294 RESID 24 (V): H 8.810 8.810 7.572 1.238 RESID 25 (S): N 121.164 121.164 117.211 3.953 RESID 25 (S): HA 4.296 4.296 4.834 -0.538 RESID 25 (S): C 178.264 178.264 175.345 2.919 RESID 25 (S): CA 59.682 59.682 55.811 3.871 RESID 25 (S): CB 64.553 64.553 65.709 -1.155 RESID 25 (S): H 8.657 8.657 7.813 0.844 RESID 26 (R): N 129.578 129.578 124.664 4.914 RESID 26 (R): HA 4.344 4.344 3.943 0.401 RESID 26 (R): C 176.541 176.541 177.407 -0.866 RESID 26 (R): CA 57.260 57.260 57.088 0.172 RESID 26 (R): CB 29.882 29.882 29.108 0.774 RESID 26 (R): H 8.837 8.837 8.921 -0.084 RESID 27 (R): N 119.514 119.514 116.997 2.517 RESID 27 (R): HA 3.790 3.790 4.247 -0.457 RESID 27 (R): C 177.905 177.905 177.661 0.244 RESID 27 (R): CA 58.816 58.816 58.442 0.374 RESID 27 (R): CB 33.064 33.064 30.531 2.533 RESID 27 (R): H 7.439 7.439 7.484 -0.045 RESID 28 (T): N 127.221 127.221 107.484 19.737 RESID 28 (T): HA 4.258 4.258 4.474 -0.216 RESID 28 (T): C 177.078 177.078 175.951 1.127 RESID 28 (T): CA 62.291 62.291 62.177 0.114 RESID 28 (T): CB 71.224 71.224 71.172 0.052 RESID 28 (T): H 7.088 7.088 7.863 -0.775 RESID 29 (G): N 110.483 110.483 112.077 -1.594 RESID 29 (G): C 174.471 174.471 173.577 0.894 RESID 29 (G): CA 46.469 46.469 45.807 0.662 RESID 29 (G): H 7.678 7.678 8.738 -1.060 RESID 30 (D): N 120.302 120.302 119.277 1.025 RESID 30 (D): HA 4.763 4.763 4.805 -0.042 RESID 30 (D): C 177.147 177.147 174.660 2.487 RESID 30 (D): CA 54.763 54.763 54.455 0.308 RESID 30 (D): CB 42.950 42.950 42.585 0.365 RESID 30 (D): H 8.128 8.128 8.112 0.016 RESID 31 (S): N 113.726 113.726 114.034 -0.308 RESID 31 (S): HA 4.629 4.629 5.089 -0.460 RESID 31 (S): C 178.127 178.127 173.703 4.424 RESID 31 (S): CA 58.869 58.869 57.978 0.890 RESID 31 (S): CB 64.796 64.796 66.328 -1.532 RESID 31 (S): H 8.633 8.633 7.672 0.961 RESID 32 (T): N 120.655 120.655 117.441 3.214 RESID 32 (T): HA 4.589 4.589 4.760 -0.171 RESID 32 (T): C 176.368 176.368 173.610 2.758 RESID 32 (T): CA 62.892 62.892 61.632 1.260 RESID 32 (T): CB 69.624 69.624 69.013 0.611 RESID 32 (T): H 8.397 8.397 8.789 -0.392 RESID 33 (A): N 124.923 124.923 124.391 0.532 RESID 33 (A): HA 3.795 3.795 4.367 -0.572 RESID 33 (A): C 177.708 177.708 176.628 1.080 RESID 33 (A): CA 55.828 55.828 52.581 3.247 RESID 33 (A): CB 19.849 19.849 17.285 2.564 RESID 33 (A): H 8.251 8.251 8.620 -0.369 RESID 34 (D): N 114.016 114.016 117.343 -3.327 RESID 34 (D): HA 4.731 4.731 4.674 0.057 RESID 34 (D): C 176.973 176.973 176.535 0.438 RESID 34 (D): CA 54.581 54.581 53.860 0.721 RESID 34 (D): CB 41.900 41.900 42.068 -0.168 RESID 34 (D): H 8.398 8.398 7.971 0.427 RESID 35 (V): N 123.637 123.637 120.796 2.841 RESID 35 (V): HA 4.260 4.260 4.509 -0.249 RESID 35 (V): C 177.725 177.725 174.044 3.681 RESID 35 (V): CA 63.492 63.492 60.477 3.015 RESID 35 (V): CB 33.757 33.757 34.948 -1.191 RESID 35 (V): H 7.323 7.323 7.453 -0.130 RESID 36 (T): N 121.552 121.552 118.279 3.273 RESID 36 (T): HA 4.642 4.642 4.866 -0.224 RESID 36 (T): C 176.268 176.268 175.388 0.880 RESID 36 (T): CA 62.597 62.597 59.453 3.144 RESID 36 (T): CB 72.388 72.388 71.527 0.861 RESID 36 (T): H 9.078 9.078 8.066 1.012 RESID 37 (Y): N 122.486 122.486 121.438 1.048 RESID 37 (Y): HA 3.434 3.434 3.551 -0.117 RESID 37 (Y): C 177.216 177.216 176.498 0.718 RESID 37 (Y): CA 63.041 63.041 61.323 1.718 RESID 37 (Y): CB 39.494 39.494 36.700 2.794 RESID 37 (Y): H 9.247 9.247 8.760 0.487 RESID 38 (E): N 116.626 116.626 120.048 -3.422 RESID 38 (E): HA 3.679 3.679 3.462 0.217 RESID 38 (E): C 180.453 180.453 178.381 2.072 RESID 38 (E): CA 61.445 61.445 59.039 2.406 RESID 38 (E): CB 30.159 30.159 28.619 1.540 RESID 38 (E): H 8.782 8.782 7.428 1.354 RESID 39 (D): N 120.670 120.670 119.664 1.006 RESID 39 (D): HA 4.372 4.372 4.375 -0.003 RESID 39 (D): C 180.015 180.015 178.359 1.656 RESID 39 (D): CA 58.219 58.219 57.006 1.213 RESID 39 (D): CB 41.234 41.234 40.779 0.455 RESID 39 (D): H 7.916 7.916 7.627 0.289 RESID 40 (A): N 126.126 126.126 123.430 2.696 RESID 40 (A): HA 3.840 3.840 4.100 -0.260 RESID 40 (A): C 179.923 179.923 179.271 0.652 RESID 40 (A): CA 56.345 56.345 55.214 1.131 RESID 40 (A): CB 19.853 19.853 18.634 1.219 RESID 40 (A): H 8.318 8.318 8.190 0.128 RESID 41 (I): N 118.850 118.850 119.165 -0.315 RESID 41 (I): HA 3.468 3.468 3.585 -0.117 RESID 41 (I): C 179.106 179.106 177.810 1.296 RESID 41 (I): CA 64.379 64.379 65.120 -0.741 RESID 41 (I): CB 37.291 37.291 37.789 -0.498 RESID 41 (I): H 8.151 8.151 8.211 -0.060 RESID 42 (K): N 120.585 120.585 119.439 1.146 RESID 42 (K): HA 3.984 3.984 3.838 0.146 RESID 42 (K): C 180.883 180.883 178.286 2.597 RESID 42 (K): CA 60.885 60.885 60.046 0.839 RESID 42 (K): CB 33.541 33.541 32.088 1.453 RESID 42 (K): H 7.519 7.519 8.070 -0.551 RESID 43 (E): N 121.167 121.167 119.798 1.369 RESID 43 (E): HA 4.316 4.316 3.978 0.338 RESID 43 (E): C 179.969 179.969 178.862 1.107 RESID 43 (E): CA 60.006 60.006 59.307 0.699 RESID 43 (E): CB 30.741 30.741 29.387 1.354 RESID 43 (E): H 7.911 7.911 7.716 0.195 RESID 44 (L): N 121.081 121.081 120.640 0.441 RESID 44 (L): HA 4.191 4.191 4.314 -0.123 RESID 44 (L): C 180.778 180.778 179.857 0.921 RESID 44 (L): CA 58.933 58.933 58.440 0.493 RESID 44 (L): CB 42.885 42.885 41.529 1.356 RESID 44 (L): H 8.424 8.424 7.849 0.575 RESID 45 (Q): N 121.129 121.129 119.777 1.352 RESID 45 (Q): HA 4.029 4.029 4.161 -0.132 RESID 45 (Q): C 179.911 179.911 178.860 1.051 RESID 45 (Q): CA 60.359 60.359 58.464 1.895 RESID 45 (Q): CB 29.022 29.022 28.331 0.691 RESID 45 (Q): H 8.971 8.971 8.420 0.551 RESID 46 (K): N 121.830 121.830 120.976 0.854 RESID 46 (K): HA 4.007 4.007 3.964 0.043 RESID 46 (K): C 180.898 180.898 178.959 1.939 RESID 46 (K): CA 60.644 60.644 59.757 0.887 RESID 46 (K): CB 32.464 32.464 32.052 0.412 RESID 46 (K): H 7.769 7.769 7.648 0.121 RESID 47 (W): N 119.737 119.737 120.994 -1.257 RESID 47 (W): HA 3.956 3.956 4.340 -0.384 RESID 47 (W): C 179.173 179.173 178.669 0.504 RESID 47 (W): CA 63.046 63.046 59.740 3.306 RESID 47 (W): CB 29.615 29.615 29.704 -0.089 RESID 47 (W): H 8.002 8.002 8.348 -0.346 RESID 48 (S): N 114.940 114.940 113.670 1.270 RESID 48 (S): HA 4.072 4.072 4.137 -0.065 RESID 48 (S): C 178.249 178.249 177.353 0.896 RESID 48 (S): CA 63.707 63.707 61.760 1.947 RESID 48 (S): H 8.901 8.901 8.558 0.343 RESID 49 (Q): N 121.411 121.411 122.764 -1.353 RESID 49 (Q): HA 4.197 4.197 4.119 0.078 RESID 49 (Q): C 179.809 179.809 178.084 1.725 RESID 49 (Q): CA 59.859 59.859 58.991 0.868 RESID 49 (Q): CB 29.193 29.193 28.765 0.428 RESID 49 (Q): H 7.950 7.950 7.890 0.060 RESID 50 (R): N 121.809 121.809 120.175 1.634 RESID 50 (R): HA 4.051 4.051 4.373 -0.322 RESID 50 (R): C 179.464 179.464 179.293 0.171 RESID 50 (R): CA 61.047 61.047 59.712 1.335 RESID 50 (R): CB 31.993 31.993 30.522 1.471 RESID 50 (R): H 7.834 7.834 8.285 -0.451 RESID 51 (I): N 120.569 120.569 119.049 1.520 RESID 51 (I): HA 4.488 4.488 4.381 0.107 RESID 51 (I): C 181.848 181.848 178.255 3.593 RESID 51 (I): CA 64.563 64.563 64.692 -0.129 RESID 51 (I): CB 40.693 40.693 38.085 2.608 RESID 51 (I): H 8.127 8.127 8.835 -0.708 RESID 52 (A): N 124.538 124.538 121.187 3.351 RESID 52 (A): HA 4.209 4.209 4.095 0.114 RESID 52 (A): C 181.120 181.120 178.826 2.294 RESID 52 (A): CA 56.419 56.419 54.429 1.990 RESID 52 (A): CB 19.416 19.416 18.812 0.604 RESID 52 (A): H 8.526 8.526 7.497 1.029 RESID 53 (S): N 111.097 111.097 113.765 -2.668 RESID 53 (S): HA 4.428 4.428 4.329 0.099 RESID 53 (S): C 176.608 176.608 176.245 0.363 RESID 53 (S): CA 60.248 60.248 59.312 0.936 RESID 53 (S): CB 65.098 65.098 64.242 0.856 RESID 53 (S): H 8.124 8.124 8.243 -0.119 RESID 54 (G): N 110.581 110.581 109.001 1.580 RESID 54 (G): C 175.699 175.699 174.811 0.888 RESID 54 (G): CA 46.431 46.431 44.840 1.591 RESID 54 (G): H 7.904 7.904 8.394 -0.490 RESID 55 (E): N 122.231 122.231 120.361 1.870 RESID 55 (E): HA 4.003 4.003 4.141 -0.138 RESID 55 (E): C 177.647 177.647 176.620 1.027 RESID 55 (E): CA 60.088 60.088 58.847 1.241 RESID 55 (E): CB 31.623 31.623 30.287 1.336 RESID 55 (E): H 8.204 8.204 7.879 0.325 RESID 56 (V): N 111.615 111.615 112.655 -1.040 RESID 56 (V): HA 4.579 4.579 4.558 0.021 RESID 56 (V): C 175.225 175.225 174.442 0.783 RESID 56 (V): CA 59.684 59.684 59.837 -0.153 RESID 56 (V): CB 36.533 36.533 34.971 1.562 RESID 56 (V): H 7.274 7.274 7.673 -0.399 RESID 57 (S): N 119.532 119.532 117.235 2.297 RESID 57 (S): HA 4.692 4.692 4.641 0.051 RESID 57 (S): C 176.092 176.092 175.463 0.629 RESID 57 (S): CA 58.189 58.189 57.151 1.038 RESID 57 (S): CB 66.447 66.447 65.358 1.089 RESID 57 (S): H 8.637 8.637 8.256 0.381 RESID 58 (F): N 123.609 123.609 122.326 1.283 RESID 58 (F): HA 3.654 3.654 4.174 -0.520 RESID 58 (F): C 177.469 177.469 176.849 0.620 RESID 58 (F): CA 63.857 63.857 59.915 3.942 RESID 58 (F): CB 40.966 40.966 38.670 2.296 RESID 58 (F): H 9.326 9.326 9.022 0.304 RESID 59 (E): N 116.994 116.994 118.779 -1.785 RESID 59 (E): HA 4.205 4.205 3.995 0.210 RESID 59 (E): C 180.852 180.852 179.124 1.728 RESID 59 (E): CA 61.367 61.367 59.921 1.446 RESID 59 (E): CB 29.830 29.830 29.090 0.740 RESID 59 (E): H 9.464 9.464 8.805 0.659 RESID 60 (E): N 122.452 122.452 118.708 3.744 RESID 60 (E): HA 4.023 4.023 3.969 0.054 RESID 60 (E): C 179.899 179.899 178.505 1.394 RESID 60 (E): CA 60.013 60.013 58.891 1.122 RESID 60 (E): CB 31.185 31.185 29.100 2.085 RESID 60 (E): H 7.978 7.978 7.466 0.512 RESID 61 (A): N 123.053 123.053 121.341 1.712 RESID 61 (A): HA 3.581 3.581 3.038 0.543 RESID 61 (A): C 179.854 179.854 179.190 0.664 RESID 61 (A): CA 55.881 55.881 54.237 1.644 RESID 61 (A): CB 20.060 20.060 17.515 2.545 RESID 61 (A): H 8.157 8.157 7.195 0.962 RESID 62 (A): N 120.029 120.029 120.425 -0.396 RESID 62 (A): HA 3.552 3.552 3.607 -0.056 RESID 62 (A): C 181.080 181.080 179.950 1.130 RESID 62 (A): CA 56.418 56.418 54.681 1.737 RESID 62 (A): CB 18.042 18.042 17.815 0.227 RESID 62 (A): H 8.540 8.540 8.015 0.525 RESID 63 (S): N 113.010 113.010 112.562 0.448 RESID 63 (S): HA 4.766 4.766 4.346 0.420 RESID 63 (S): C 176.299 176.299 176.067 0.232 RESID 63 (S): CA 62.414 62.414 61.218 1.196 RESID 63 (S): CB 64.687 64.687 63.321 1.366 RESID 63 (S): H 8.013 8.013 7.620 0.393 RESID 64 (Q): N 115.830 115.830 117.385 -1.555 RESID 64 (Q): HA 4.130 4.130 4.293 -0.163 RESID 64 (Q): C 178.579 178.579 177.019 1.560 RESID 64 (Q): CA 58.366 58.366 57.907 0.459 RESID 64 (Q): CB 31.376 31.376 29.351 2.025 RESID 64 (Q): H 7.496 7.496 7.389 0.107 RESID 65 (R): N 115.716 115.716 116.787 -1.071 RESID 65 (R): HA 4.461 4.461 4.497 -0.036 RESID 65 (R): C 176.601 176.601 176.326 0.275 RESID 65 (R): CA 52.631 52.631 54.975 -2.344 RESID 65 (R): CB 32.656 32.656 31.118 1.538 RESID 65 (R): H 7.693 7.693 8.446 -0.753 RESID 66 (S): N 114.680 114.680 115.374 -0.694 RESID 66 (S): HA 4.222 4.222 4.660 -0.438 RESID 66 (S): C 177.034 177.034 175.122 1.912 RESID 66 (S): CA 59.677 59.677 58.207 1.470 RESID 66 (S): CB 65.786 65.786 63.238 2.548 RESID 66 (S): H 8.528 8.528 7.616 0.912 RESID 67 (D): N 123.612 123.612 125.490 -1.878 RESID 67 (D): HA 4.899 4.899 4.396 0.503 RESID 67 (D): C 176.674 176.674 176.621 0.053 RESID 67 (D): CA 55.991 55.991 56.485 -0.494 RESID 67 (D): CB 43.657 43.657 41.359 2.298 RESID 67 (D): H 9.645 9.645 8.804 0.841 RESID 68 (C): N 124.716 124.716 118.502 6.214 RESID 68 (C): HA 4.445 4.445 4.522 -0.077 RESID 68 (C): C 177.747 177.747 177.083 0.664 RESID 68 (C): CA 60.118 60.118 59.634 0.484 RESID 68 (C): CB 30.459 30.459 29.412 1.047 RESID 68 (C): H 7.903 7.903 7.739 0.164 RESID 69 (G): N 118.503 118.503 112.331 6.172 RESID 69 (G): C 175.872 175.872 175.203 0.669 RESID 69 (G): CA 48.942 48.942 47.279 1.663 RESID 69 (G): H 8.811 8.811 8.978 -0.167 RESID 70 (S): N 120.316 120.316 117.964 2.352 RESID 70 (S): HA 4.245 4.245 4.101 0.144 RESID 70 (S): C 178.404 178.404 175.860 2.544 RESID 70 (S): CA 61.611 61.611 60.252 1.359 RESID 70 (S): CB 64.297 64.297 62.611 1.686 RESID 70 (S): H 9.556 9.556 7.653 1.903 RESID 71 (Y): N 129.376 129.376 121.794 7.582 RESID 71 (Y): HA 4.031 4.031 4.249 -0.218 RESID 71 (Y): C 177.613 177.613 177.309 0.304 RESID 71 (Y): CA 62.392 62.392 59.440 2.952 RESID 71 (Y): CB 36.797 36.797 36.660 0.137 RESID 71 (Y): H 8.584 8.584 8.323 0.261 RESID 72 (A): N 122.673 122.673 120.794 1.879 RESID 72 (A): HA 3.645 3.645 3.891 -0.246 RESID 72 (A): C 179.011 179.011 177.809 1.202 RESID 72 (A): CA 54.290 54.290 53.313 0.977 RESID 72 (A): CB 19.121 19.121 18.107 1.014 RESID 72 (A): H 5.645 5.645 7.054 -1.409 RESID 73 (S): N 114.496 114.496 112.972 1.524 RESID 73 (S): HA 4.782 4.782 4.499 0.283 RESID 73 (S): C 177.320 177.320 174.114 3.206 RESID 73 (S): CA 57.287 57.287 57.501 -0.214 RESID 73 (S): CB 64.538 64.538 63.770 0.768 RESID 73 (S): H 7.654 7.654 7.776 -0.122 RESID 74 (G): N 112.182 112.182 109.699 2.483 RESID 74 (G): C 174.379 174.379 174.311 0.068 RESID 74 (G): CA 48.434 48.434 44.852 3.582 RESID 74 (G): H 7.933 7.933 7.270 0.663 RESID 75 (G): N 126.463 126.463 107.215 19.248 RESID 75 (G): C 175.121 175.121 172.635 2.486 RESID 75 (G): CA 46.072 46.072 45.349 0.723 RESID 75 (G): H 7.994 7.994 8.130 -0.136 RESID 76 (D): N 118.815 118.815 120.281 -1.466 RESID 76 (D): HA 4.414 4.414 4.611 -0.197 RESID 76 (D): C 177.362 177.362 174.589 2.773 RESID 76 (D): CA 56.123 56.123 53.586 2.537 RESID 76 (D): CB 42.451 42.451 42.817 -0.366 RESID 76 (D): H 6.956 6.956 7.785 -0.829 RESID 77 (L): N 128.720 128.720 123.798 4.922 RESID 77 (L): HA 4.355 4.355 4.572 -0.217 RESID 77 (L): C 179.412 179.412 177.358 2.054 RESID 77 (L): CA 56.134 56.134 53.633 2.501 RESID 77 (L): CB 44.842 44.842 43.454 1.388 RESID 77 (L): H 8.694 8.694 8.409 0.285 RESID 78 (G): N 109.695 109.695 108.073 1.622 RESID 78 (G): C 173.473 173.473 174.879 -1.406 RESID 78 (G): CA 45.346 45.346 45.102 0.244 RESID 78 (G): H 8.682 8.682 7.648 1.034 RESID 79 (F): N 115.646 115.646 115.823 -0.177 RESID 79 (F): HA 5.219 5.219 3.893 1.326 RESID 79 (F): C 178.904 178.904 174.593 4.311 RESID 79 (F): CA 59.456 59.456 59.996 -0.540 RESID 79 (F): CB 41.817 41.817 38.125 3.692 RESID 79 (F): H 8.203 8.203 7.454 0.749 RESID 80 (F): N 119.508 119.508 118.521 0.987 RESID 80 (F): HA 5.137 5.137 5.014 0.123 RESID 80 (F): C 174.331 174.331 173.902 0.429 RESID 80 (F): CA 56.896 56.896 55.706 1.190 RESID 80 (F): CB 42.463 42.463 41.062 1.401 RESID 80 (F): H 9.112 9.112 8.734 0.378 RESID 81 (S): N 116.578 116.578 116.023 0.555 RESID 81 (S): HA 4.957 4.957 5.013 -0.056 RESID 81 (S): C 176.191 176.191 175.948 0.243 RESID 81 (S): CA 58.065 58.065 57.695 0.370 RESID 81 (S): CB 66.514 66.514 65.153 1.361 RESID 81 (S): H 8.930 8.930 8.602 0.328 RESID 82 (S): N 118.715 118.715 120.357 -1.642 RESID 82 (S): HA 4.420 4.420 4.399 0.021 RESID 82 (S): C 176.946 176.946 176.235 0.711 RESID 82 (S): CA 60.988 60.988 60.589 0.399 RESID 82 (S): CB 64.242 64.242 62.647 1.595 RESID 82 (S): H 8.751 8.751 8.907 -0.156 RESID 83 (G): N 117.069 117.069 109.406 7.663 RESID 83 (G): C 175.628 175.628 173.641 1.987 RESID 83 (G): CA 46.632 46.632 44.979 1.653 RESID 83 (G): H 10.009 10.009 8.446 1.563 RESID 84 (E): N 120.322 120.322 121.007 -0.685 RESID 84 (E): HA 4.231 4.231 4.361 -0.130 RESID 84 (E): C 178.456 178.456 176.188 2.268 RESID 84 (E): CA 59.727 59.727 55.978 3.748 RESID 84 (E): CB 32.721 32.721 30.313 2.408 RESID 84 (E): H 7.812 7.812 8.003 -0.191 RESID 85 (M): N 117.156 117.156 118.284 -1.128 RESID 85 (M): HA 4.569 4.569 4.460 0.109 RESID 85 (M): C 176.991 176.991 175.849 1.142 RESID 85 (M): CA 53.174 53.174 53.549 -0.375 RESID 85 (M): CB 34.386 34.386 33.275 1.111 RESID 85 (M): H 8.601 8.601 7.950 0.651 RESID 86 (M): N 119.413 119.413 119.404 0.009 RESID 86 (M): HA 4.273 4.273 4.640 -0.367 RESID 86 (M): C 178.979 178.979 177.944 1.035 RESID 86 (M): CA 58.320 58.320 53.196 5.124 RESID 86 (M): CB 34.339 34.339 33.139 1.200 RESID 86 (M): H 8.413 8.413 7.918 0.495 RESID 87 (K): N 126.834 126.834 125.364 1.470 RESID 87 (K): HA 4.740 4.740 4.299 0.441 RESID 87 (K): C 175.267 175.267 176.606 -1.339 RESID 87 (K): CA 62.461 62.461 61.466 0.995 RESID 87 (K): CB 31.435 31.435 31.066 0.369 RESID 87 (K): H 9.099 9.099 8.917 0.182 RESID 88 (P): HA 4.465 4.465 4.318 0.147 RESID 88 (P): C 180.671 180.671 178.454 2.217 RESID 88 (P): CA 66.743 66.743 65.265 1.478 RESID 88 (P): CB 32.256 32.256 31.432 0.824 RESID 89 (F): N 116.583 116.583 120.861 -4.278 RESID 89 (F): HA 3.647 3.647 4.102 -0.455 RESID 89 (F): C 177.086 177.086 176.728 0.358 RESID 89 (F): CA 61.484 61.484 61.489 -0.005 RESID 89 (F): CB 41.510 41.510 39.239 2.271 RESID 89 (F): H 7.102 7.102 7.655 -0.553 RESID 90 (E): N 120.506 120.506 118.513 1.993 RESID 90 (E): HA 3.724 3.724 3.883 -0.159 RESID 90 (E): C 179.102 179.102 178.639 0.463 RESID 90 (E): CA 61.857 61.857 59.434 2.423 RESID 90 (E): CB 30.784 30.784 29.118 1.666 RESID 90 (E): H 8.126 8.126 8.759 -0.633 RESID 91 (D): N 118.355 118.355 119.575 -1.220 RESID 91 (D): HA 4.235 4.235 4.329 -0.094 RESID 91 (D): C 180.067 180.067 177.872 2.195 RESID 91 (D): CA 58.304 58.304 57.292 1.012 RESID 91 (D): CB 41.026 41.026 40.778 0.248 RESID 91 (D): H 9.121 9.121 8.068 1.053 RESID 92 (A): N 121.718 121.718 120.925 0.793 RESID 92 (A): HA 4.072 4.072 4.137 -0.065 RESID 92 (A): C 181.131 181.131 179.473 1.658 RESID 92 (A): CA 55.845 55.845 54.542 1.302 RESID 92 (A): CB 20.099 20.099 18.461 1.638 RESID 92 (A): H 7.154 7.154 7.331 -0.177 RESID 93 (V): N 117.315 117.315 117.874 -0.559 RESID 93 (V): HA 3.415 3.415 3.597 -0.182 RESID 93 (V): C 178.908 178.908 178.102 0.806 RESID 93 (V): CA 67.754 67.754 65.862 1.892 RESID 93 (V): CB 32.349 32.349 31.575 0.774 RESID 93 (V): H 7.797 7.797 7.288 0.509 RESID 94 (R): N 116.826 116.826 117.849 -1.023 RESID 94 (R): HA 3.854 3.854 4.188 -0.334 RESID 94 (R): C 177.858 177.858 177.359 0.499 RESID 94 (R): CA 60.466 60.466 58.288 2.178 RESID 94 (R): CB 31.088 31.088 29.848 1.240 RESID 94 (R): H 8.154 8.154 8.003 0.151 RESID 95 (A): N 118.849 118.849 122.068 -3.219 RESID 95 (A): HA 4.293 4.293 4.188 0.105 RESID 95 (A): C 178.452 178.452 177.540 0.912 RESID 95 (A): CA 53.477 53.477 53.840 -0.363 RESID 95 (A): CB 20.147 20.147 18.957 1.190 RESID 95 (A): H 7.067 7.067 7.552 -0.485 RESID 96 (L): N 120.871 120.871 113.389 7.482 RESID 96 (L): HA 4.514 4.514 4.693 -0.179 RESID 96 (L): C 179.045 179.045 175.559 3.486 RESID 96 (L): CA 55.163 55.163 52.383 2.780 RESID 96 (L): CB 44.932 44.932 43.221 1.712 RESID 96 (L): H 7.396 7.396 7.316 0.080 RESID 97 (K): N 121.289 121.289 119.588 1.701 RESID 97 (K): HA 4.408 4.408 4.539 -0.131 RESID 97 (K): C 178.629 178.629 176.474 2.155 RESID 97 (K): CA 56.294 56.294 54.070 2.224 RESID 97 (K): CB 33.395 33.395 33.976 -0.581 RESID 97 (K): H 8.274 8.274 8.123 0.151 RESID 98 (I): N 122.343 122.343 124.313 -1.970 RESID 98 (I): HA 3.065 3.065 3.666 -0.601 RESID 98 (I): C 178.406 178.406 176.817 1.589 RESID 98 (I): CA 66.294 66.294 63.488 2.806 RESID 98 (I): CB 38.162 38.162 37.072 1.090 RESID 98 (I): H 8.396 8.396 8.589 -0.193 RESID 99 (G): N 118.074 118.074 116.088 1.986 RESID 99 (G): C 174.605 174.605 174.007 0.598 RESID 99 (G): CA 46.173 46.173 44.468 1.705 RESID 99 (G): H 8.988 8.988 8.779 0.209 RESID 100 (D): N 121.984 121.984 121.854 0.130 RESID 100 (D): HA 4.795 4.795 4.910 -0.115 RESID 100 (D): C 175.344 175.344 174.924 0.420 RESID 100 (D): CA 55.037 55.037 53.843 1.194 RESID 100 (D): CB 43.953 43.953 43.122 0.831 RESID 100 (D): H 7.978 7.978 8.527 -0.549 RESID 101 (I): N 117.483 117.483 119.397 -1.914 RESID 101 (I): HA 5.160 5.160 4.431 0.729 RESID 101 (I): C 178.147 178.147 175.948 2.199 RESID 101 (I): CA 60.336 60.336 59.727 0.609 RESID 101 (I): CB 41.293 41.293 40.671 0.622 RESID 101 (I): H 8.048 8.048 8.246 -0.198 RESID 102 (S): N 126.778 126.778 123.493 3.285 RESID 102 (S): HA 4.526 4.526 4.767 -0.241 RESID 102 (S): C 172.735 172.735 173.351 -0.616 RESID 102 (S): CA 59.441 59.441 56.594 2.846 RESID 102 (S): CB 64.572 64.572 62.918 1.654 RESID 102 (S): H 9.722 9.722 8.889 0.833 RESID 103 (P): HA 4.819 4.819 4.497 0.322 RESID 103 (P): C 176.647 176.647 176.780 -0.133 RESID 103 (P): CA 63.128 63.128 62.624 0.504 RESID 103 (P): CB 33.439 33.439 32.410 1.029 RESID 104 (I): N 120.048 120.048 119.055 0.993 RESID 104 (I): HA 4.307 4.307 4.025 0.282 RESID 104 (I): C 178.021 178.021 176.443 1.578 RESID 104 (I): CA 65.141 65.141 62.031 3.110 RESID 104 (I): CB 38.970 38.970 37.595 1.375 RESID 104 (I): H 8.199 8.199 8.270 -0.071 RESID 105 (V): N 130.676 130.676 129.055 1.621 RESID 105 (V): HA 4.357 4.357 4.357 0.000 RESID 105 (V): C 175.118 175.118 174.808 0.310 RESID 105 (V): CA 61.807 61.807 60.821 0.986 RESID 105 (V): CB 37.383 37.383 32.698 4.685 RESID 105 (V): H 9.285 9.285 8.994 0.291 RESID 106 (Q): N 128.464 128.464 126.934 1.530 RESID 106 (Q): HA 5.449 5.449 4.768 0.681 RESID 106 (Q): C 176.704 176.704 175.914 0.790 RESID 106 (Q): CA 56.060 56.060 56.888 -0.828 RESID 106 (Q): CB 31.032 31.032 29.186 1.846 RESID 106 (Q): H 8.900 8.900 8.924 -0.024 RESID 107 (T): N 116.680 116.680 119.134 -2.454 RESID 107 (T): HA 4.978 4.978 4.673 0.305 RESID 107 (T): C 177.189 177.189 174.348 2.841 RESID 107 (T): CA 61.836 61.836 59.431 2.405 RESID 107 (T): CB 73.663 73.663 70.547 3.116 RESID 107 (T): H 9.275 9.275 8.891 0.384 RESID 108 (D): N 119.651 119.651 121.184 -1.533 RESID 108 (D): HA 4.578 4.578 4.471 0.107 RESID 108 (D): C 179.034 179.034 177.157 1.877 RESID 108 (D): CA 57.955 57.955 57.780 0.175 RESID 108 (D): CB 42.016 42.016 40.806 1.210 RESID 108 (D): H 8.945 8.945 8.680 0.265 RESID 109 (S): N 114.257 114.257 112.840 1.417 RESID 109 (S): HA 4.642 4.642 4.328 0.314 RESID 109 (S): C 177.224 177.224 174.371 2.853 RESID 109 (S): CA 62.788 62.788 60.338 2.450 RESID 109 (S): CB 64.767 64.767 63.505 1.262 RESID 109 (S): H 8.968 8.968 8.394 0.574 RESID 110 (G): N 111.288 111.288 106.953 4.335 RESID 110 (G): C 169.468 169.468 172.228 -2.760 RESID 110 (G): CA 46.698 46.698 45.358 1.340 RESID 110 (G): H 7.829 7.829 7.813 0.016 RESID 111 (L): N 122.506 122.506 122.017 0.489 RESID 111 (L): HA 5.371 5.371 5.027 0.344 RESID 111 (L): C 175.948 175.948 175.354 0.594 RESID 111 (L): CA 54.276 54.276 54.221 0.055 RESID 111 (L): CB 45.775 45.775 44.456 1.319 RESID 111 (L): H 8.143 8.143 8.760 -0.617 RESID 112 (H): N 119.518 119.518 123.627 -4.109 RESID 112 (H): HA 6.095 6.095 5.823 0.272 RESID 112 (H): C 179.186 179.186 174.734 4.452 RESID 112 (H): CA 55.380 55.380 54.720 0.660 RESID 112 (H): CB 33.838 33.838 33.252 0.586 RESID 112 (H): H 9.764 9.764 9.276 0.488 RESID 113 (I): N 113.128 113.128 119.425 -6.297 RESID 113 (I): HA 4.459 4.459 4.672 -0.213 RESID 113 (I): C 176.666 176.666 173.931 2.735 RESID 113 (I): CA 64.437 64.437 60.018 4.419 RESID 113 (I): CB 42.736 42.736 40.306 2.430 RESID 113 (I): H 8.117 8.117 8.473 -0.356 RESID 114 (I): N 125.121 125.121 123.860 1.261 RESID 114 (I): HA 4.770 4.770 5.064 -0.294 RESID 114 (I): C 173.792 173.792 174.697 -0.905 RESID 114 (I): CA 61.984 61.984 59.595 2.389 RESID 114 (I): CB 43.683 43.683 41.475 2.208 RESID 114 (I): H 8.604 8.604 8.548 0.056 RESID 115 (K): N 127.966 127.966 124.415 3.551 RESID 115 (K): HA 5.173 5.173 5.197 -0.024 RESID 115 (K): C 177.267 177.267 175.058 2.209 RESID 115 (K): CA 54.375 54.375 53.983 0.392 RESID 115 (K): CB 36.513 36.513 35.797 0.716 RESID 115 (K): H 9.075 9.075 9.130 -0.055 RESID 116 (R): N 126.762 126.762 123.635 3.127 RESID 116 (R): HA 4.335 4.335 4.243 0.092 RESID 116 (R): C 176.109 176.109 176.068 0.041 RESID 116 (R): CA 58.823 58.823 56.962 1.861 RESID 116 (R): CB 31.857 31.857 31.083 0.774 RESID 116 (R): H 7.830 7.830 8.654 -0.824 RESID 117 (L): N 128.545 128.545 128.010 0.535 RESID 117 (L): HA 4.623 4.623 4.647 -0.024 RESID 117 (L): C 176.857 176.857 175.781 1.076 RESID 117 (L): CA 55.992 55.992 54.847 1.145 RESID 117 (L): CB 45.139 45.139 43.418 1.721 RESID 117 (L): H 8.534 8.534 8.825 -0.291 N HA C CA CB H RESID 6 (E): 3.182 -0.111 1.363 2.003 0.509 0.537 RESID 7 (K): 4.367 0.157 1.427 -0.255 3.188 -0.373 RESID 8 (L): 0.083 -0.325 2.461 0.466 -0.298 -0.770 RESID 9 (R): -2.627 1.053 2.306 2.168 2.207 -0.459 RESID 10 (A): -0.655 0.110 -1.153 0.138 2.284 -0.809 RESID 11 (A): -2.816 0.831 1.523 -0.411 2.366 0.150 RESID 12 (H): -2.105 0.305 -0.461 1.019 5.537 1.114 RESID 13 (L): 4.861 -0.958 -0.588 3.322 -0.617 -0.523 RESID 14 (L): 1.349 -0.617 0.955 0.384 0.982 -0.749 RESID 15 (V): 0.831 -0.055 2.155 1.767 -0.634 0.677 RESID 16 (K): 0.229 -0.114 0.409 2.931 3.059 0.750 RESID 17 (F): -4.279 0.325 -0.598 2.194 -0.055 0.212 RESID 18 (S): 3.053 -0.162 4.258 1.082 1.490 0.132 RESID 19 (G): ----- ----- 1.236 1.089 ----- ----- RESID 20 (S): 5.973 -0.221 -0.570 4.129 1.295 -0.007 RESID 21 (R): 1.660 0.028 0.677 1.293 -0.320 0.211 RESID 22 (N): 0.105 0.216 ----- 0.258 0.856 0.569 RESID 23 (P): ----- -0.191 1.159 2.030 -0.946 ----- RESID 24 (V): 12.578 -0.192 2.485 3.440 0.294 1.238 RESID 25 (S): 3.953 -0.538 2.919 3.871 -1.155 0.844 RESID 26 (R): 4.914 0.401 -0.866 0.172 0.774 -0.084 RESID 27 (R): 2.517 -0.457 0.244 0.374 2.533 -0.045 RESID 28 (T): 19.737 -0.216 1.127 0.114 0.052 -0.775 RESID 29 (G): -1.594 ----- 0.894 0.662 ----- -1.060 RESID 30 (D): 1.025 -0.042 2.487 0.308 0.365 0.016 RESID 31 (S): -0.308 -0.460 4.424 0.890 -1.532 0.961 RESID 32 (T): 3.214 -0.171 2.758 1.260 0.611 -0.392 RESID 33 (A): 0.532 -0.572 1.080 3.247 2.564 -0.369 RESID 34 (D): -3.327 0.057 0.438 0.721 -0.168 0.427 RESID 35 (V): 2.841 -0.249 3.681 3.015 -1.191 -0.130 RESID 36 (T): 3.273 -0.224 0.880 3.144 0.861 1.012 RESID 37 (Y): 1.048 -0.117 0.718 1.718 2.794 0.487 RESID 38 (E): -3.422 0.217 2.072 2.406 1.540 1.354 RESID 39 (D): 1.006 -0.003 1.656 1.213 0.455 0.289 RESID 40 (A): 2.696 -0.260 0.652 1.131 1.219 0.128 RESID 41 (I): -0.315 -0.117 1.296 -0.741 -0.498 -0.060 RESID 42 (K): 1.146 0.146 2.597 0.839 1.453 -0.551 RESID 43 (E): 1.369 0.338 1.107 0.699 1.354 0.195 RESID 44 (L): 0.441 -0.123 0.921 0.493 1.356 0.575 RESID 45 (Q): 1.352 -0.132 1.051 1.895 0.691 0.551 RESID 46 (K): 0.854 0.043 1.939 0.887 0.412 0.121 RESID 47 (W): -1.257 -0.384 0.504 3.306 -0.089 -0.346 RESID 48 (S): 1.270 -0.065 0.896 1.947 ----- 0.343 RESID 49 (Q): -1.353 0.078 1.725 0.868 0.428 0.060 RESID 50 (R): 1.634 -0.322 0.171 1.335 1.471 -0.451 RESID 51 (I): 1.520 0.107 3.593 -0.129 2.608 -0.708 RESID 52 (A): 3.351 0.114 2.294 1.990 0.604 1.029 RESID 53 (S): -2.668 0.099 0.363 0.936 0.856 -0.119 RESID 54 (G): 1.580 ----- 0.888 1.591 ----- -0.490 RESID 55 (E): 1.870 -0.138 1.027 1.241 1.336 0.325 RESID 56 (V): -1.040 0.021 0.783 -0.153 1.562 -0.399 RESID 57 (S): 2.297 0.051 0.629 1.038 1.089 0.381 RESID 58 (F): 1.283 -0.520 0.620 3.942 2.296 0.304 RESID 59 (E): -1.785 0.210 1.728 1.446 0.740 0.659 RESID 60 (E): 3.744 0.054 1.394 1.122 2.085 0.512 RESID 61 (A): 1.712 0.543 0.664 1.644 2.545 0.962 RESID 62 (A): -0.396 -0.056 1.130 1.737 0.227 0.525 RESID 63 (S): 0.448 0.420 0.232 1.196 1.366 0.393 RESID 64 (Q): -1.555 -0.163 1.560 0.459 2.025 0.107 RESID 65 (R): -1.071 -0.036 0.275 -2.344 1.538 -0.753 RESID 66 (S): -0.694 -0.438 1.912 1.470 2.548 0.912 RESID 67 (D): -1.878 0.503 0.053 -0.494 2.298 0.841 RESID 68 (C): 6.214 -0.077 0.664 0.484 1.047 0.164 RESID 69 (G): 6.172 ----- 0.669 1.663 ----- -0.167 RESID 70 (S): 2.352 0.144 2.544 1.359 1.686 1.903 RESID 71 (Y): 7.582 -0.218 0.304 2.952 0.137 0.261 RESID 72 (A): 1.879 -0.246 1.202 0.977 1.014 -1.409 RESID 73 (S): 1.524 0.283 3.206 -0.214 0.768 -0.122 RESID 74 (G): 2.483 ----- 0.068 3.582 ----- 0.663 RESID 75 (G): 19.248 ----- 2.486 0.723 ----- -0.136 RESID 76 (D): -1.466 -0.197 2.773 2.537 -0.366 -0.829 RESID 77 (L): 4.922 -0.217 2.054 2.501 1.388 0.285 RESID 78 (G): 1.622 ----- -1.406 0.244 ----- 1.034 RESID 79 (F): -0.177 1.326 4.311 -0.540 3.692 0.749 RESID 80 (F): 0.987 0.123 0.429 1.190 1.401 0.378 RESID 81 (S): 0.555 -0.056 0.243 0.370 1.361 0.328 RESID 82 (S): -1.642 0.021 0.711 0.399 1.595 -0.156 RESID 83 (G): 7.663 ----- 1.987 1.653 ----- 1.563 RESID 84 (E): -0.685 -0.130 2.268 3.748 2.408 -0.191 RESID 85 (M): -1.128 0.109 1.142 -0.375 1.111 0.651 RESID 86 (M): 0.009 -0.367 1.035 5.124 1.200 0.495 RESID 87 (K): 1.470 0.441 -1.339 0.995 0.369 0.182 RESID 88 (P): ----- 0.147 2.217 1.478 0.824 ----- RESID 89 (F): -4.278 -0.455 0.358 -0.005 2.271 -0.553 RESID 90 (E): 1.993 -0.159 0.463 2.423 1.666 -0.633 RESID 91 (D): -1.220 -0.094 2.195 1.012 0.248 1.053 RESID 92 (A): 0.793 -0.065 1.658 1.302 1.638 -0.177 RESID 93 (V): -0.559 -0.182 0.806 1.892 0.774 0.509 RESID 94 (R): -1.023 -0.334 0.499 2.178 1.240 0.151 RESID 95 (A): -3.219 0.105 0.912 -0.363 1.190 -0.485 RESID 96 (L): 7.482 -0.179 3.486 2.780 1.712 0.080 RESID 97 (K): 1.701 -0.131 2.155 2.224 -0.581 0.151 RESID 98 (I): -1.970 -0.601 1.589 2.806 1.090 -0.193 RESID 99 (G): 1.986 ----- 0.598 1.705 ----- 0.209 RESID 100 (D): 0.130 -0.115 0.420 1.194 0.831 -0.549 RESID 101 (I): -1.914 0.729 2.199 0.609 0.622 -0.198 RESID 102 (S): 3.285 -0.241 -0.616 2.846 1.654 0.833 RESID 103 (P): ----- 0.322 -0.133 0.504 1.029 ----- RESID 104 (I): 0.993 0.282 1.578 3.110 1.375 -0.071 RESID 105 (V): 1.621 0.000 0.310 0.986 4.685 0.291 RESID 106 (Q): 1.530 0.681 0.790 -0.828 1.846 -0.024 RESID 107 (T): -2.454 0.305 2.841 2.405 3.116 0.384 RESID 108 (D): -1.533 0.107 1.877 0.175 1.210 0.265 RESID 109 (S): 1.417 0.314 2.853 2.450 1.262 0.574 RESID 110 (G): 4.335 ----- -2.760 1.340 ----- 0.016 RESID 111 (L): 0.489 0.344 0.594 0.055 1.319 -0.617 RESID 112 (H): -4.109 0.272 4.452 0.660 0.586 0.488 RESID 113 (I): -6.297 -0.213 2.735 4.419 2.430 -0.356 RESID 114 (I): 1.261 -0.294 -0.905 2.389 2.208 0.056 RESID 115 (K): 3.551 -0.024 2.209 0.392 0.716 -0.055 RESID 116 (R): 3.127 0.092 0.041 1.861 0.774 -0.824 RESID 117 (L): 0.535 -0.024 1.076 1.145 1.721 -0.291 DATA CS_STAT_INFO N RMS: 3.982 ppm Count: 109 Average Difference: -1.317 +/- 3.775 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 103 Average Difference: 0.008 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.774 ppm Count: 112 Average Difference: -1.231 +/- 1.283 ppm DATA CS_STAT_INFO CA RMS: 1.876 ppm Count: 113 Average Difference: -1.377 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 1.674 ppm Count: 102 Average Difference: -1.210 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 109 Average Difference: -0.138 +/- 0.590 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (S): N 117.478 117.478 117.495 -0.017 RESID 5 (S): HA 4.393 4.393 4.374 0.019 RESID 5 (S): C 175.466 175.466 175.133 0.333 RESID 5 (S): CA 59.622 59.622 59.069 0.553 RESID 5 (S): CB 64.896 64.896 63.189 1.707 RESID 5 (S): H 8.317 8.317 8.126 0.191 RESID 6 (E): N 123.783 123.783 122.617 1.166 RESID 6 (E): HA 4.278 4.278 4.328 -0.050 RESID 6 (E): C 177.189 177.189 175.298 1.891 RESID 6 (E): CA 57.791 57.791 56.579 1.212 RESID 6 (E): CB 31.568 31.568 29.349 2.220 RESID 6 (E): H 8.359 8.359 8.262 0.097 RESID 7 (K): N 122.875 122.875 123.926 -1.051 RESID 7 (K): HA 4.514 4.514 4.853 -0.339 RESID 7 (K): C 176.557 176.557 174.661 1.896 RESID 7 (K): CA 56.826 56.826 55.972 0.854 RESID 7 (K): CB 35.393 35.393 34.337 1.056 RESID 7 (K): H 8.193 8.193 8.317 -0.124 RESID 8 (L): N 123.258 123.258 123.960 -0.702 RESID 8 (L): HA 4.394 4.394 4.770 -0.376 RESID 8 (L): C 175.699 175.699 174.112 1.587 RESID 8 (L): CA 54.542 54.542 53.438 1.104 RESID 8 (L): CB 46.512 46.512 46.866 -0.354 RESID 8 (L): H 8.265 8.265 9.298 -1.033 RESID 9 (R): N 117.197 117.197 119.916 -2.719 RESID 9 (R): HA 4.604 4.604 3.411 1.193 RESID 9 (R): C 175.633 175.633 173.417 2.216 RESID 9 (R): CA 57.175 57.175 55.500 1.675 RESID 9 (R): CB 35.420 35.420 32.856 2.564 RESID 9 (R): H 7.759 7.759 8.252 -0.493 RESID 10 (A): N 126.954 126.954 126.520 0.434 RESID 10 (A): HA 5.140 5.140 5.063 0.077 RESID 10 (A): C 174.004 174.004 174.811 -0.807 RESID 10 (A): CA 51.867 51.867 51.507 0.360 RESID 10 (A): CB 25.007 25.007 23.482 1.525 RESID 10 (A): H 7.637 7.637 8.344 -0.707 RESID 11 (A): N 122.081 122.081 122.823 -0.742 RESID 11 (A): HA 5.790 5.790 4.581 1.209 RESID 11 (A): C 177.446 177.446 174.787 2.659 RESID 11 (A): CA 50.276 50.276 50.138 0.138 RESID 11 (A): CB 23.621 23.621 20.727 2.894 RESID 11 (A): H 8.991 8.991 8.486 0.505 RESID 12 (H): N 118.002 118.002 118.237 -0.235 RESID 12 (H): HA 6.129 6.129 5.495 0.634 RESID 12 (H): C 172.689 172.689 172.555 0.134 RESID 12 (H): CA 55.096 55.096 53.620 1.476 RESID 12 (H): CB 38.732 38.732 33.432 5.300 RESID 12 (H): H 9.489 9.489 7.531 1.958 RESID 13 (L): N 126.276 126.276 120.788 5.488 RESID 13 (L): HA 3.906 3.906 5.043 -1.137 RESID 13 (L): C 174.163 174.163 174.733 -0.570 RESID 13 (L): CA 56.703 56.703 53.729 2.974 RESID 13 (L): CB 45.567 45.567 46.496 -0.929 RESID 13 (L): H 8.866 8.866 9.122 -0.256 RESID 14 (L): N 127.134 127.134 127.246 -0.112 RESID 14 (L): HA 4.738 4.738 5.393 -0.655 RESID 14 (L): C 175.626 175.626 174.407 1.219 RESID 14 (L): CA 53.603 53.603 53.385 0.218 RESID 14 (L): CB 45.695 45.695 45.123 0.572 RESID 14 (L): H 7.762 7.762 8.695 -0.933 RESID 15 (V): N 129.450 129.450 128.390 1.060 RESID 15 (V): HA 4.410 4.410 4.428 -0.018 RESID 15 (V): C 177.055 177.055 174.919 2.136 RESID 15 (V): CA 62.841 62.841 60.486 2.355 RESID 15 (V): CB 34.389 34.389 34.242 0.147 RESID 15 (V): H 9.667 9.667 8.873 0.794 RESID 16 (K): N 127.188 127.188 126.643 0.545 RESID 16 (K): HA 4.482 4.482 4.603 -0.121 RESID 16 (K): C 176.034 176.034 174.944 1.090 RESID 16 (K): CA 58.166 58.166 54.981 3.185 RESID 16 (K): CB 37.794 37.794 34.750 3.044 RESID 16 (K): H 9.138 9.138 8.559 0.579 RESID 17 (F): N 117.138 117.138 119.139 -2.001 RESID 17 (F): HA 5.254 5.254 4.939 0.315 RESID 17 (F): C 176.588 176.588 176.676 -0.088 RESID 17 (F): CA 57.588 57.588 55.371 2.217 RESID 17 (F): CB 40.359 40.359 40.160 0.199 RESID 17 (F): H 8.617 8.617 7.795 0.822 RESID 18 (S): N 120.047 120.047 118.096 1.951 RESID 18 (S): HA 4.019 4.019 4.327 -0.308 RESID 18 (S): C 180.099 180.099 176.225 3.874 RESID 18 (S): CA 62.865 62.865 61.462 1.403 RESID 18 (S): CB 64.300 64.300 63.187 1.113 RESID 18 (S): H 9.437 9.437 9.160 0.277 RESID 19 (G): C 175.458 175.458 174.608 0.850 RESID 19 (G): CA 45.782 45.782 44.516 1.266 RESID 20 (S): N 120.550 120.550 114.900 5.650 RESID 20 (S): HA 3.839 3.839 3.871 -0.032 RESID 20 (S): C 174.702 174.702 174.640 0.062 RESID 20 (S): CA 62.099 62.099 57.828 4.271 RESID 20 (S): CB 65.081 65.081 64.344 0.737 RESID 20 (S): H 7.236 7.236 7.229 0.007 RESID 21 (R): N 123.998 123.998 119.147 4.851 RESID 21 (R): HA 4.063 4.063 4.010 0.053 RESID 21 (R): C 177.005 177.005 176.351 0.654 RESID 21 (R): CA 59.595 59.595 58.387 1.208 RESID 21 (R): CB 30.106 30.106 30.518 -0.412 RESID 21 (R): H 8.544 8.544 8.016 0.528 RESID 22 (N): N 116.403 116.403 115.257 1.146 RESID 22 (N): HA 5.264 5.264 5.051 0.213 RESID 22 (N): CA 50.820 50.820 51.034 -0.214 RESID 22 (N): CB 40.496 40.496 40.147 0.349 RESID 22 (N): H 8.412 8.412 7.808 0.604 RESID 23 (P): HA 4.338 4.338 4.695 -0.357 RESID 23 (P): C 176.381 176.381 175.446 0.935 RESID 23 (P): CA 64.564 64.564 62.816 1.748 RESID 23 (P): CB 29.310 29.310 29.745 -0.435 RESID 24 (V): N 126.905 126.905 113.554 13.351 RESID 24 (V): HA 4.348 4.348 4.529 -0.181 RESID 24 (V): C 176.393 176.393 174.413 1.980 RESID 24 (V): CA 62.839 62.839 59.566 3.273 RESID 24 (V): CB 35.986 35.986 35.763 0.223 RESID 24 (V): H 8.810 8.810 7.823 0.987 RESID 25 (S): N 121.164 121.164 117.823 3.341 RESID 25 (S): HA 4.296 4.296 4.918 -0.622 RESID 25 (S): C 178.264 178.264 174.817 3.447 RESID 25 (S): CA 59.682 59.682 56.422 3.260 RESID 25 (S): CB 64.553 64.553 66.937 -2.384 RESID 25 (S): H 8.657 8.657 7.940 0.717 RESID 26 (R): N 129.578 129.578 121.790 7.788 RESID 26 (R): HA 4.344 4.344 4.006 0.338 RESID 26 (R): C 176.541 176.541 177.369 -0.828 RESID 26 (R): CA 57.260 57.260 56.571 0.689 RESID 26 (R): CB 29.882 29.882 28.793 1.089 RESID 26 (R): H 8.837 8.837 8.877 -0.040 RESID 27 (R): N 119.514 119.514 115.414 4.100 RESID 27 (R): HA 3.790 3.790 4.173 -0.383 RESID 27 (R): C 177.905 177.905 177.319 0.586 RESID 27 (R): CA 58.816 58.816 58.233 0.583 RESID 27 (R): CB 33.064 33.064 30.434 2.630 RESID 27 (R): H 7.439 7.439 8.361 -0.922 RESID 28 (T): N 127.221 127.221 107.763 19.458 RESID 28 (T): HA 4.258 4.258 4.392 -0.134 RESID 28 (T): C 177.078 177.078 175.716 1.362 RESID 28 (T): CA 62.291 62.291 62.097 0.194 RESID 28 (T): CB 71.224 71.224 72.074 -0.850 RESID 28 (T): H 7.088 7.088 7.741 -0.653 RESID 29 (G): N 110.483 110.483 112.953 -2.470 RESID 29 (G): C 174.471 174.471 173.560 0.911 RESID 29 (G): CA 46.469 46.469 45.903 0.566 RESID 29 (G): H 7.678 7.678 8.766 -1.088 RESID 30 (D): N 120.302 120.302 119.258 1.044 RESID 30 (D): HA 4.763 4.763 4.860 -0.097 RESID 30 (D): C 177.147 177.147 175.020 2.127 RESID 30 (D): CA 54.763 54.763 54.286 0.477 RESID 30 (D): CB 42.950 42.950 42.799 0.151 RESID 30 (D): H 8.128 8.128 8.206 -0.077 RESID 31 (S): N 113.726 113.726 113.345 0.381 RESID 31 (S): HA 4.629 4.629 4.869 -0.240 RESID 31 (S): C 178.127 178.127 173.138 4.989 RESID 31 (S): CA 58.869 58.869 58.209 0.660 RESID 31 (S): CB 64.796 64.796 66.453 -1.657 RESID 31 (S): H 8.633 8.633 7.516 1.117 RESID 32 (T): N 120.655 120.655 116.302 4.353 RESID 32 (T): HA 4.589 4.589 4.486 0.103 RESID 32 (T): C 176.368 176.368 173.377 2.991 RESID 32 (T): CA 62.892 62.892 62.131 0.761 RESID 32 (T): CB 69.624 69.624 68.942 0.682 RESID 32 (T): H 8.397 8.397 9.050 -0.653 RESID 33 (A): N 124.923 124.923 123.449 1.474 RESID 33 (A): HA 3.795 3.795 4.361 -0.566 RESID 33 (A): C 177.708 177.708 176.166 1.542 RESID 33 (A): CA 55.828 55.828 52.244 3.584 RESID 33 (A): CB 19.849 19.849 17.864 1.985 RESID 33 (A): H 8.251 8.251 8.413 -0.162 RESID 34 (D): N 114.016 114.016 118.271 -4.255 RESID 34 (D): HA 4.731 4.731 4.698 0.033 RESID 34 (D): C 176.973 176.973 176.224 0.749 RESID 34 (D): CA 54.581 54.581 54.129 0.452 RESID 34 (D): CB 41.900 41.900 42.988 -1.088 RESID 34 (D): H 8.398 8.398 8.021 0.377 RESID 35 (V): N 123.637 123.637 119.054 4.583 RESID 35 (V): HA 4.260 4.260 4.611 -0.351 RESID 35 (V): C 177.725 177.725 174.297 3.428 RESID 35 (V): CA 63.492 63.492 60.371 3.121 RESID 35 (V): CB 33.757 33.757 34.148 -0.391 RESID 35 (V): H 7.323 7.323 7.335 -0.012 RESID 36 (T): N 121.552 121.552 117.294 4.258 RESID 36 (T): HA 4.642 4.642 4.767 -0.125 RESID 36 (T): C 176.268 176.268 175.140 1.128 RESID 36 (T): CA 62.597 62.597 59.868 2.729 RESID 36 (T): CB 72.388 72.388 71.439 0.949 RESID 36 (T): H 9.078 9.078 8.175 0.903 RESID 37 (Y): N 122.486 122.486 119.440 3.046 RESID 37 (Y): HA 3.434 3.434 3.777 -0.343 RESID 37 (Y): C 177.216 177.216 177.310 -0.094 RESID 37 (Y): CA 63.041 63.041 60.295 2.746 RESID 37 (Y): CB 39.494 39.494 36.593 2.901 RESID 37 (Y): H 9.247 9.247 8.583 0.664 RESID 38 (E): N 116.626 116.626 119.680 -3.054 RESID 38 (E): HA 3.679 3.679 3.582 0.097 RESID 38 (E): C 180.453 180.453 178.712 1.741 RESID 38 (E): CA 61.445 61.445 59.379 2.066 RESID 38 (E): CB 30.159 30.159 28.643 1.516 RESID 38 (E): H 8.782 8.782 7.896 0.886 RESID 39 (D): N 120.670 120.670 119.958 0.712 RESID 39 (D): HA 4.372 4.372 4.345 0.027 RESID 39 (D): C 180.015 180.015 178.305 1.710 RESID 39 (D): CA 58.219 58.219 56.810 1.409 RESID 39 (D): CB 41.234 41.234 40.789 0.445 RESID 39 (D): H 7.916 7.916 7.444 0.472 RESID 40 (A): N 126.126 126.126 122.660 3.466 RESID 40 (A): HA 3.840 3.840 4.084 -0.244 RESID 40 (A): C 179.923 179.923 179.612 0.311 RESID 40 (A): CA 56.345 56.345 55.114 1.231 RESID 40 (A): CB 19.853 19.853 18.720 1.133 RESID 40 (A): H 8.318 8.318 8.153 0.165 RESID 41 (I): N 118.850 118.850 119.114 -0.264 RESID 41 (I): HA 3.468 3.468 3.588 -0.120 RESID 41 (I): C 179.106 179.106 177.834 1.272 RESID 41 (I): CA 64.379 64.379 65.082 -0.703 RESID 41 (I): CB 37.291 37.291 37.783 -0.492 RESID 41 (I): H 8.151 8.151 8.299 -0.148 RESID 42 (K): N 120.585 120.585 119.345 1.240 RESID 42 (K): HA 3.984 3.984 3.845 0.139 RESID 42 (K): C 180.883 180.883 178.488 2.395 RESID 42 (K): CA 60.885 60.885 60.004 0.881 RESID 42 (K): CB 33.541 33.541 32.040 1.501 RESID 42 (K): H 7.519 7.519 8.043 -0.524 RESID 43 (E): N 121.167 121.167 119.613 1.554 RESID 43 (E): HA 4.316 4.316 4.032 0.284 RESID 43 (E): C 179.969 179.969 178.931 1.038 RESID 43 (E): CA 60.006 60.006 59.357 0.649 RESID 43 (E): CB 30.741 30.741 29.600 1.141 RESID 43 (E): H 7.911 7.911 7.639 0.272 RESID 44 (L): N 121.081 121.081 120.652 0.429 RESID 44 (L): HA 4.191 4.191 4.204 -0.013 RESID 44 (L): C 180.778 180.778 179.667 1.111 RESID 44 (L): CA 58.933 58.933 58.469 0.464 RESID 44 (L): CB 42.885 42.885 41.559 1.325 RESID 44 (L): H 8.424 8.424 7.800 0.624 RESID 45 (Q): N 121.129 121.129 118.959 2.170 RESID 45 (Q): HA 4.029 4.029 4.146 -0.117 RESID 45 (Q): C 179.911 179.911 178.817 1.094 RESID 45 (Q): CA 60.359 60.359 58.612 1.747 RESID 45 (Q): CB 29.022 29.022 28.373 0.649 RESID 45 (Q): H 8.971 8.971 8.422 0.549 RESID 46 (K): N 121.830 121.830 120.962 0.868 RESID 46 (K): HA 4.007 4.007 4.002 0.005 RESID 46 (K): C 180.898 180.898 178.806 2.092 RESID 46 (K): CA 60.644 60.644 59.463 1.181 RESID 46 (K): CB 32.464 32.464 31.940 0.524 RESID 46 (K): H 7.769 7.769 7.339 0.430 RESID 47 (W): N 119.737 119.737 121.286 -1.549 RESID 47 (W): HA 3.956 3.956 4.241 -0.285 RESID 47 (W): C 179.173 179.173 178.519 0.654 RESID 47 (W): CA 63.046 63.046 59.901 3.145 RESID 47 (W): CB 29.615 29.615 29.636 -0.021 RESID 47 (W): H 8.002 8.002 8.537 -0.535 RESID 48 (S): N 114.940 114.940 113.428 1.512 RESID 48 (S): HA 4.072 4.072 4.059 0.013 RESID 48 (S): C 178.249 178.249 177.161 1.088 RESID 48 (S): CA 63.707 63.707 61.645 2.062 RESID 48 (S): H 8.901 8.901 8.799 0.102 RESID 49 (Q): N 121.411 121.411 122.764 -1.353 RESID 49 (Q): HA 4.197 4.197 4.078 0.119 RESID 49 (Q): C 179.809 179.809 177.961 1.848 RESID 49 (Q): CA 59.859 59.859 58.991 0.868 RESID 49 (Q): CB 29.193 29.193 28.697 0.496 RESID 49 (Q): H 7.950 7.950 7.571 0.379 RESID 50 (R): N 121.809 121.809 119.627 2.182 RESID 50 (R): HA 4.051 4.051 4.321 -0.270 RESID 50 (R): C 179.464 179.464 179.253 0.211 RESID 50 (R): CA 61.047 61.047 59.571 1.476 RESID 50 (R): CB 31.993 31.993 30.403 1.590 RESID 50 (R): H 7.834 7.834 8.192 -0.358 RESID 51 (I): N 120.569 120.569 118.416 2.153 RESID 51 (I): HA 4.488 4.488 4.289 0.199 RESID 51 (I): C 181.848 181.848 178.018 3.830 RESID 51 (I): CA 64.563 64.563 64.481 0.083 RESID 51 (I): CB 40.693 40.693 37.901 2.792 RESID 51 (I): H 8.127 8.127 8.671 -0.544 RESID 52 (A): N 124.538 124.538 120.712 3.826 RESID 52 (A): HA 4.209 4.209 4.153 0.056 RESID 52 (A): C 181.120 181.120 178.862 2.258 RESID 52 (A): CA 56.419 56.419 54.243 2.176 RESID 52 (A): CB 19.416 19.416 19.046 0.370 RESID 52 (A): H 8.526 8.526 7.419 1.107 RESID 53 (S): N 111.097 111.097 113.810 -2.713 RESID 53 (S): HA 4.428 4.428 4.324 0.104 RESID 53 (S): C 176.608 176.608 176.222 0.386 RESID 53 (S): CA 60.248 60.248 59.510 0.738 RESID 53 (S): CB 65.098 65.098 64.395 0.702 RESID 53 (S): H 8.124 8.124 8.416 -0.292 RESID 54 (G): N 110.581 110.581 108.999 1.582 RESID 54 (G): C 175.699 175.699 174.986 0.713 RESID 54 (G): CA 46.431 46.431 44.825 1.605 RESID 54 (G): H 7.904 7.904 8.249 -0.345 RESID 55 (E): N 122.231 122.231 120.497 1.734 RESID 55 (E): HA 4.003 4.003 4.106 -0.103 RESID 55 (E): C 177.647 177.647 176.845 0.802 RESID 55 (E): CA 60.088 60.088 58.663 1.425 RESID 55 (E): CB 31.623 31.623 30.170 1.453 RESID 55 (E): H 8.204 8.204 7.906 0.298 RESID 56 (V): N 111.615 111.615 112.936 -1.321 RESID 56 (V): HA 4.579 4.579 4.570 0.009 RESID 56 (V): C 175.225 175.225 174.765 0.460 RESID 56 (V): CA 59.684 59.684 59.973 -0.289 RESID 56 (V): CB 36.533 36.533 35.615 0.918 RESID 56 (V): H 7.274 7.274 7.343 -0.069 RESID 57 (S): N 119.532 119.532 116.200 3.332 RESID 57 (S): HA 4.692 4.692 4.643 0.049 RESID 57 (S): C 176.092 176.092 175.461 0.631 RESID 57 (S): CA 58.189 58.189 56.982 1.207 RESID 57 (S): CB 66.447 66.447 65.354 1.093 RESID 57 (S): H 8.637 8.637 8.093 0.544 RESID 58 (F): N 123.609 123.609 122.284 1.325 RESID 58 (F): HA 3.654 3.654 4.164 -0.510 RESID 58 (F): C 177.469 177.469 177.020 0.449 RESID 58 (F): CA 63.857 63.857 60.766 3.091 RESID 58 (F): CB 40.966 40.966 38.752 2.214 RESID 58 (F): H 9.326 9.326 9.106 0.220 RESID 59 (E): N 116.994 116.994 119.068 -2.074 RESID 59 (E): HA 4.205 4.205 4.249 -0.044 RESID 59 (E): C 180.852 180.852 179.377 1.475 RESID 59 (E): CA 61.367 61.367 59.879 1.488 RESID 59 (E): CB 29.830 29.830 29.142 0.688 RESID 59 (E): H 9.464 9.464 8.899 0.565 RESID 60 (E): N 122.452 122.452 118.850 3.602 RESID 60 (E): HA 4.023 4.023 4.049 -0.026 RESID 60 (E): C 179.899 179.899 178.524 1.375 RESID 60 (E): CA 60.013 60.013 58.858 1.155 RESID 60 (E): CB 31.185 31.185 29.105 2.080 RESID 60 (E): H 7.978 7.978 7.708 0.270 RESID 61 (A): N 123.053 123.053 121.896 1.157 RESID 61 (A): HA 3.581 3.581 2.969 0.612 RESID 61 (A): C 179.854 179.854 178.791 1.063 RESID 61 (A): CA 55.881 55.881 54.498 1.383 RESID 61 (A): CB 20.060 20.060 17.596 2.464 RESID 61 (A): H 8.157 8.157 7.174 0.983 RESID 62 (A): N 120.029 120.029 120.899 -0.870 RESID 62 (A): HA 3.552 3.552 3.942 -0.390 RESID 62 (A): C 181.080 181.080 179.867 1.213 RESID 62 (A): CA 56.418 56.418 54.947 1.471 RESID 62 (A): CB 18.042 18.042 18.600 -0.558 RESID 62 (A): H 8.540 8.540 8.389 0.151 RESID 63 (S): N 113.010 113.010 111.576 1.434 RESID 63 (S): HA 4.766 4.766 4.383 0.383 RESID 63 (S): C 176.299 176.299 175.686 0.613 RESID 63 (S): CA 62.414 62.414 61.380 1.034 RESID 63 (S): CB 64.687 64.687 63.432 1.255 RESID 63 (S): H 8.013 8.013 7.880 0.133 RESID 64 (Q): N 115.830 115.830 116.377 -0.547 RESID 64 (Q): HA 4.130 4.130 4.384 -0.254 RESID 64 (Q): C 178.579 178.579 177.026 1.553 RESID 64 (Q): CA 58.366 58.366 57.328 1.038 RESID 64 (Q): CB 31.376 31.376 29.638 1.738 RESID 64 (Q): H 7.496 7.496 7.434 0.062 RESID 65 (R): N 115.716 115.716 117.684 -1.968 RESID 65 (R): HA 4.461 4.461 4.428 0.033 RESID 65 (R): C 176.601 176.601 176.777 -0.176 RESID 65 (R): CA 52.631 52.631 55.226 -2.595 RESID 65 (R): CB 32.656 32.656 30.839 1.817 RESID 65 (R): H 7.693 7.693 8.521 -0.828 RESID 66 (S): N 114.680 114.680 115.625 -0.945 RESID 66 (S): HA 4.222 4.222 4.620 -0.398 RESID 66 (S): C 177.034 177.034 175.029 2.005 RESID 66 (S): CA 59.677 59.677 58.389 1.288 RESID 66 (S): CB 65.786 65.786 63.478 2.308 RESID 66 (S): H 8.528 8.528 7.605 0.923 RESID 67 (D): N 123.612 123.612 125.999 -2.387 RESID 67 (D): HA 4.899 4.899 4.437 0.462 RESID 67 (D): C 176.674 176.674 176.732 -0.058 RESID 67 (D): CA 55.991 55.991 56.489 -0.498 RESID 67 (D): CB 43.657 43.657 41.590 2.067 RESID 67 (D): H 9.645 9.645 8.852 0.793 RESID 68 (C): N 124.716 124.716 116.573 8.143 RESID 68 (C): HA 4.445 4.445 4.622 -0.177 RESID 68 (C): C 177.747 177.747 177.330 0.417 RESID 68 (C): CA 60.118 60.118 58.886 1.232 RESID 68 (C): CB 30.459 30.459 29.741 0.719 RESID 68 (C): H 7.903 7.903 7.488 0.415 RESID 69 (G): N 118.503 118.503 110.969 7.534 RESID 69 (G): C 175.872 175.872 175.421 0.451 RESID 69 (G): CA 48.942 48.942 47.368 1.574 RESID 69 (G): H 8.811 8.811 9.075 -0.264 RESID 70 (S): N 120.316 120.316 118.105 2.211 RESID 70 (S): HA 4.245 4.245 4.047 0.198 RESID 70 (S): C 178.404 178.404 176.081 2.323 RESID 70 (S): CA 61.611 61.611 60.351 1.260 RESID 70 (S): CB 64.297 64.297 62.179 2.118 RESID 70 (S): H 9.556 9.556 8.305 1.251 RESID 71 (Y): N 129.376 129.376 121.718 7.658 RESID 71 (Y): HA 4.031 4.031 4.374 -0.343 RESID 71 (Y): C 177.613 177.613 177.549 0.064 RESID 71 (Y): CA 62.392 62.392 59.816 2.575 RESID 71 (Y): CB 36.797 36.797 36.772 0.025 RESID 71 (Y): H 8.584 8.584 8.433 0.151 RESID 72 (A): N 122.673 122.673 120.578 2.095 RESID 72 (A): HA 3.645 3.645 4.005 -0.360 RESID 72 (A): C 179.011 179.011 178.087 0.924 RESID 72 (A): CA 54.290 54.290 53.426 0.864 RESID 72 (A): CB 19.121 19.121 18.059 1.062 RESID 72 (A): H 5.645 5.645 7.171 -1.526 RESID 73 (S): N 114.496 114.496 113.105 1.391 RESID 73 (S): HA 4.782 4.782 4.425 0.357 RESID 73 (S): C 177.320 177.320 175.385 1.935 RESID 73 (S): CA 57.287 57.287 58.351 -1.064 RESID 73 (S): CB 64.538 64.538 64.015 0.523 RESID 73 (S): H 7.654 7.654 7.494 0.160 RESID 74 (G): N 112.182 112.182 109.983 2.199 RESID 74 (G): C 174.379 174.379 174.460 -0.081 RESID 74 (G): CA 48.434 48.434 44.957 3.477 RESID 74 (G): H 7.933 7.933 7.700 0.233 RESID 75 (G): N 126.463 126.463 108.703 17.760 RESID 75 (G): C 175.121 175.121 172.487 2.634 RESID 75 (G): CA 46.072 46.072 45.504 0.568 RESID 75 (G): H 7.994 7.994 8.507 -0.513 RESID 76 (D): N 118.815 118.815 120.697 -1.882 RESID 76 (D): HA 4.414 4.414 4.461 -0.047 RESID 76 (D): C 177.362 177.362 174.651 2.711 RESID 76 (D): CA 56.123 56.123 53.608 2.515 RESID 76 (D): CB 42.451 42.451 42.751 -0.300 RESID 76 (D): H 6.956 6.956 7.596 -0.640 RESID 77 (L): N 128.720 128.720 122.975 5.745 RESID 77 (L): HA 4.355 4.355 4.501 -0.146 RESID 77 (L): C 179.412 179.412 177.340 2.072 RESID 77 (L): CA 56.134 56.134 53.618 2.516 RESID 77 (L): CB 44.842 44.842 43.488 1.354 RESID 77 (L): H 8.694 8.694 8.218 0.476 RESID 78 (G): N 109.695 109.695 107.977 1.718 RESID 78 (G): C 173.473 173.473 174.738 -1.265 RESID 78 (G): CA 45.346 45.346 45.124 0.222 RESID 78 (G): H 8.682 8.682 7.715 0.967 RESID 79 (F): N 115.646 115.646 115.785 -0.139 RESID 79 (F): HA 5.219 5.219 3.944 1.275 RESID 79 (F): C 178.904 178.904 174.423 4.481 RESID 79 (F): CA 59.456 59.456 59.727 -0.271 RESID 79 (F): CB 41.817 41.817 37.976 3.841 RESID 79 (F): H 8.203 8.203 7.397 0.806 RESID 80 (F): N 119.508 119.508 115.480 4.028 RESID 80 (F): HA 5.137 5.137 5.096 0.041 RESID 80 (F): C 174.331 174.331 173.705 0.626 RESID 80 (F): CA 56.896 56.896 55.814 1.082 RESID 80 (F): CB 42.463 42.463 40.875 1.588 RESID 80 (F): H 9.112 9.112 8.924 0.188 RESID 81 (S): N 116.578 116.578 117.569 -0.991 RESID 81 (S): HA 4.957 4.957 4.829 0.128 RESID 81 (S): C 176.191 176.191 176.051 0.140 RESID 81 (S): CA 58.065 58.065 58.158 -0.093 RESID 81 (S): CB 66.514 66.514 64.686 1.828 RESID 81 (S): H 8.930 8.930 8.693 0.237 RESID 82 (S): N 118.715 118.715 123.241 -4.526 RESID 82 (S): HA 4.420 4.420 4.300 0.120 RESID 82 (S): C 176.946 176.946 176.584 0.362 RESID 82 (S): CA 60.988 60.988 61.084 -0.096 RESID 82 (S): CB 64.242 64.242 62.618 1.624 RESID 82 (S): H 8.751 8.751 9.384 -0.633 RESID 83 (G): N 117.069 117.069 109.372 7.697 RESID 83 (G): C 175.628 175.628 173.812 1.816 RESID 83 (G): CA 46.632 46.632 45.100 1.532 RESID 83 (G): H 10.009 10.009 8.493 1.516 RESID 84 (E): N 120.322 120.322 120.553 -0.231 RESID 84 (E): HA 4.231 4.231 4.370 -0.139 RESID 84 (E): C 178.456 178.456 176.315 2.141 RESID 84 (E): CA 59.727 59.727 56.056 3.671 RESID 84 (E): CB 32.721 32.721 30.282 2.439 RESID 84 (E): H 7.812 7.812 8.188 -0.376 RESID 85 (M): N 117.156 117.156 116.385 0.771 RESID 85 (M): HA 4.569 4.569 4.752 -0.183 RESID 85 (M): C 176.991 176.991 175.411 1.580 RESID 85 (M): CA 53.174 53.174 53.643 -0.469 RESID 85 (M): CB 34.386 34.386 33.600 0.786 RESID 85 (M): H 8.601 8.601 7.471 1.130 RESID 86 (M): N 119.413 119.413 119.389 0.024 RESID 86 (M): HA 4.273 4.273 4.548 -0.275 RESID 86 (M): C 178.979 178.979 177.343 1.636 RESID 86 (M): CA 58.320 58.320 54.609 3.711 RESID 86 (M): CB 34.339 34.339 32.388 1.951 RESID 86 (M): H 8.413 8.413 8.359 0.054 RESID 87 (K): N 126.834 126.834 124.217 2.617 RESID 87 (K): HA 4.740 4.740 4.153 0.587 RESID 87 (K): C 175.267 175.267 177.062 -1.795 RESID 87 (K): CA 62.461 62.461 60.761 1.700 RESID 87 (K): CB 31.435 31.435 29.621 1.814 RESID 87 (K): H 9.099 9.099 8.803 0.296 RESID 88 (P): HA 4.465 4.465 4.372 0.093 RESID 88 (P): C 180.671 180.671 178.902 1.769 RESID 88 (P): CA 66.743 66.743 65.511 1.232 RESID 88 (P): CB 32.256 32.256 31.684 0.572 RESID 89 (F): N 116.583 116.583 119.133 -2.550 RESID 89 (F): HA 3.647 3.647 4.164 -0.517 RESID 89 (F): C 177.086 177.086 176.954 0.132 RESID 89 (F): CA 61.484 61.484 60.368 1.116 RESID 89 (F): CB 41.510 41.510 39.356 2.154 RESID 89 (F): H 7.102 7.102 7.861 -0.759 RESID 90 (E): N 120.506 120.506 120.083 0.423 RESID 90 (E): HA 3.724 3.724 3.645 0.079 RESID 90 (E): C 179.102 179.102 178.555 0.547 RESID 90 (E): CA 61.857 61.857 59.438 2.419 RESID 90 (E): CB 30.784 30.784 29.143 1.641 RESID 90 (E): H 8.126 8.126 8.791 -0.665 RESID 91 (D): N 118.355 118.355 118.724 -0.369 RESID 91 (D): HA 4.235 4.235 4.392 -0.157 RESID 91 (D): C 180.067 180.067 178.569 1.498 RESID 91 (D): CA 58.304 58.304 57.299 1.005 RESID 91 (D): CB 41.026 41.026 40.721 0.305 RESID 91 (D): H 9.121 9.121 8.378 0.743 RESID 92 (A): N 121.718 121.718 122.394 -0.676 RESID 92 (A): HA 4.072 4.072 4.140 -0.068 RESID 92 (A): C 181.131 181.131 179.259 1.872 RESID 92 (A): CA 55.845 55.845 54.893 0.952 RESID 92 (A): CB 20.099 20.099 18.465 1.633 RESID 92 (A): H 7.154 7.154 7.454 -0.300 RESID 93 (V): N 117.315 117.315 117.676 -0.361 RESID 93 (V): HA 3.415 3.415 3.448 -0.033 RESID 93 (V): C 178.908 178.908 177.939 0.969 RESID 93 (V): CA 67.754 67.754 65.778 1.976 RESID 93 (V): CB 32.349 32.349 31.398 0.951 RESID 93 (V): H 7.797 7.797 6.972 0.825 RESID 94 (R): N 116.826 116.826 118.505 -1.679 RESID 94 (R): HA 3.854 3.854 4.143 -0.289 RESID 94 (R): C 177.858 177.858 178.587 -0.729 RESID 94 (R): CA 60.466 60.466 58.774 1.692 RESID 94 (R): CB 31.088 31.088 29.617 1.471 RESID 94 (R): H 8.154 8.154 7.798 0.356 RESID 95 (A): N 118.849 118.849 121.998 -3.149 RESID 95 (A): HA 4.293 4.293 4.200 0.093 RESID 95 (A): C 178.452 178.452 177.980 0.472 RESID 95 (A): CA 53.477 53.477 53.885 -0.408 RESID 95 (A): CB 20.147 20.147 19.018 1.129 RESID 95 (A): H 7.067 7.067 7.431 -0.364 RESID 96 (L): N 120.871 120.871 114.349 6.522 RESID 96 (L): HA 4.514 4.514 4.532 -0.018 RESID 96 (L): C 179.045 179.045 176.279 2.766 RESID 96 (L): CA 55.163 55.163 53.365 1.798 RESID 96 (L): CB 44.932 44.932 42.862 2.070 RESID 96 (L): H 7.396 7.396 7.337 0.059 RESID 97 (K): N 121.289 121.289 119.800 1.489 RESID 97 (K): HA 4.408 4.408 4.429 -0.021 RESID 97 (K): C 178.629 178.629 176.983 1.646 RESID 97 (K): CA 56.294 56.294 54.700 1.594 RESID 97 (K): CB 33.395 33.395 34.331 -0.936 RESID 97 (K): H 8.274 8.274 8.673 -0.399 RESID 98 (I): N 122.343 122.343 124.493 -2.150 RESID 98 (I): HA 3.065 3.065 3.682 -0.617 RESID 98 (I): C 178.406 178.406 177.001 1.405 RESID 98 (I): CA 66.294 66.294 63.615 2.679 RESID 98 (I): CB 38.162 38.162 37.054 1.108 RESID 98 (I): H 8.396 8.396 8.582 -0.186 RESID 99 (G): N 118.074 118.074 116.100 1.974 RESID 99 (G): C 174.605 174.605 174.166 0.439 RESID 99 (G): CA 46.173 46.173 44.447 1.726 RESID 99 (G): H 8.988 8.988 8.776 0.212 RESID 100 (D): N 121.984 121.984 121.587 0.397 RESID 100 (D): HA 4.795 4.795 4.874 -0.079 RESID 100 (D): C 175.344 175.344 175.184 0.160 RESID 100 (D): CA 55.037 55.037 53.656 1.381 RESID 100 (D): CB 43.953 43.953 42.413 1.540 RESID 100 (D): H 7.978 7.978 8.587 -0.609 RESID 101 (I): N 117.483 117.483 121.008 -3.525 RESID 101 (I): HA 5.160 5.160 4.524 0.636 RESID 101 (I): C 178.147 178.147 175.846 2.301 RESID 101 (I): CA 60.336 60.336 59.673 0.662 RESID 101 (I): CB 41.293 41.293 39.765 1.528 RESID 101 (I): H 8.048 8.048 8.309 -0.261 RESID 102 (S): N 126.778 126.778 125.789 0.989 RESID 102 (S): HA 4.526 4.526 4.928 -0.402 RESID 102 (S): C 172.735 172.735 173.431 -0.696 RESID 102 (S): CA 59.441 59.441 56.629 2.812 RESID 102 (S): CB 64.572 64.572 62.875 1.697 RESID 102 (S): H 9.722 9.722 9.083 0.639 RESID 103 (P): HA 4.819 4.819 4.540 0.279 RESID 103 (P): C 176.647 176.647 177.176 -0.529 RESID 103 (P): CA 63.128 63.128 62.649 0.479 RESID 103 (P): CB 33.439 33.439 32.362 1.077 RESID 104 (I): N 120.048 120.048 118.944 1.104 RESID 104 (I): HA 4.307 4.307 4.491 -0.184 RESID 104 (I): C 178.021 178.021 176.302 1.719 RESID 104 (I): CA 65.141 65.141 61.918 3.223 RESID 104 (I): CB 38.970 38.970 38.004 0.966 RESID 104 (I): H 8.199 8.199 8.278 -0.079 RESID 105 (V): N 130.676 130.676 128.273 2.403 RESID 105 (V): HA 4.357 4.357 4.572 -0.215 RESID 105 (V): C 175.118 175.118 174.313 0.805 RESID 105 (V): CA 61.807 61.807 60.009 1.798 RESID 105 (V): CB 37.383 37.383 35.337 2.046 RESID 105 (V): H 9.285 9.285 9.104 0.181 RESID 106 (Q): N 128.464 128.464 128.257 0.207 RESID 106 (Q): HA 5.449 5.449 4.990 0.459 RESID 106 (Q): C 176.704 176.704 175.791 0.913 RESID 106 (Q): CA 56.060 56.060 56.340 -0.280 RESID 106 (Q): CB 31.032 31.032 29.666 1.366 RESID 106 (Q): H 8.900 8.900 8.874 0.026 RESID 107 (T): N 116.680 116.680 117.652 -0.972 RESID 107 (T): HA 4.978 4.978 4.637 0.341 RESID 107 (T): C 177.189 177.189 174.495 2.694 RESID 107 (T): CA 61.836 61.836 59.496 2.340 RESID 107 (T): CB 73.663 73.663 70.566 3.097 RESID 107 (T): H 9.275 9.275 9.003 0.272 RESID 108 (D): N 119.651 119.651 119.338 0.313 RESID 108 (D): HA 4.578 4.578 4.364 0.214 RESID 108 (D): C 179.034 179.034 176.513 2.521 RESID 108 (D): CA 57.955 57.955 56.684 1.271 RESID 108 (D): CB 42.016 42.016 40.447 1.569 RESID 108 (D): H 8.945 8.945 8.694 0.251 RESID 109 (S): N 114.257 114.257 114.523 -0.266 RESID 109 (S): HA 4.642 4.642 4.376 0.266 RESID 109 (S): C 177.224 177.224 174.278 2.946 RESID 109 (S): CA 62.788 62.788 59.251 3.537 RESID 109 (S): CB 64.767 64.767 64.154 0.613 RESID 109 (S): H 8.968 8.968 8.154 0.814 RESID 110 (G): N 111.288 111.288 107.148 4.140 RESID 110 (G): C 169.468 169.468 172.277 -2.809 RESID 110 (G): CA 46.698 46.698 45.433 1.265 RESID 110 (G): H 7.829 7.829 7.319 0.510 RESID 111 (L): N 122.506 122.506 121.712 0.794 RESID 111 (L): HA 5.371 5.371 5.042 0.329 RESID 111 (L): C 175.948 175.948 175.580 0.368 RESID 111 (L): CA 54.276 54.276 54.068 0.208 RESID 111 (L): CB 45.775 45.775 44.561 1.214 RESID 111 (L): H 8.143 8.143 8.731 -0.588 RESID 112 (H): N 119.518 119.518 122.407 -2.889 RESID 112 (H): HA 6.095 6.095 5.895 0.200 RESID 112 (H): C 179.186 179.186 174.752 4.434 RESID 112 (H): CA 55.380 55.380 54.589 0.791 RESID 112 (H): CB 33.838 33.838 33.946 -0.108 RESID 112 (H): H 9.764 9.764 9.043 0.721 RESID 113 (I): N 113.128 113.128 118.348 -5.220 RESID 113 (I): HA 4.459 4.459 4.772 -0.313 RESID 113 (I): C 176.666 176.666 174.060 2.606 RESID 113 (I): CA 64.437 64.437 60.233 4.204 RESID 113 (I): CB 42.736 42.736 40.509 2.227 RESID 113 (I): H 8.117 8.117 8.571 -0.454 RESID 114 (I): N 125.121 125.121 122.799 2.322 RESID 114 (I): HA 4.770 4.770 5.316 -0.546 RESID 114 (I): C 173.792 173.792 174.910 -1.118 RESID 114 (I): CA 61.984 61.984 59.832 2.152 RESID 114 (I): CB 43.683 43.683 42.100 1.583 RESID 114 (I): H 8.604 8.604 8.621 -0.017 RESID 115 (K): N 127.966 127.966 123.608 4.358 RESID 115 (K): HA 5.173 5.173 5.370 -0.197 RESID 115 (K): C 177.267 177.267 174.917 2.350 RESID 115 (K): CA 54.375 54.375 54.357 0.018 RESID 115 (K): CB 36.513 36.513 36.834 -0.321 RESID 115 (K): H 9.075 9.075 9.236 -0.161 RESID 116 (R): N 126.762 126.762 123.710 3.052 RESID 116 (R): HA 4.335 4.335 4.228 0.107 RESID 116 (R): C 176.109 176.109 175.847 0.262 RESID 116 (R): CA 58.823 58.823 57.170 1.653 RESID 116 (R): CB 31.857 31.857 31.293 0.564 RESID 116 (R): H 7.830 7.830 8.429 -0.599 RESID 117 (L): N 128.545 128.545 126.066 2.479 RESID 117 (L): HA 4.623 4.623 4.529 0.094 RESID 117 (L): C 176.857 176.857 175.636 1.221 RESID 117 (L): CA 55.992 55.992 54.294 1.698 RESID 117 (L): CB 45.139 45.139 43.562 1.577 RESID 117 (L): H 8.534 8.534 9.055 -0.521 N HA C CA CB H RESID 6 (E): 1.166 -0.050 1.891 1.212 2.220 0.097 RESID 7 (K): -1.051 -0.339 1.896 0.854 1.056 -0.124 RESID 8 (L): -0.702 -0.376 1.587 1.104 -0.354 -1.033 RESID 9 (R): -2.719 1.193 2.216 1.675 2.564 -0.493 RESID 10 (A): 0.434 0.077 -0.807 0.360 1.525 -0.707 RESID 11 (A): -0.742 1.209 2.659 0.138 2.894 0.505 RESID 12 (H): -0.235 0.634 0.134 1.476 5.300 1.958 RESID 13 (L): 5.488 -1.137 -0.570 2.974 -0.929 -0.256 RESID 14 (L): -0.112 -0.655 1.219 0.218 0.572 -0.933 RESID 15 (V): 1.060 -0.018 2.136 2.355 0.147 0.794 RESID 16 (K): 0.545 -0.121 1.090 3.185 3.044 0.579 RESID 17 (F): -2.001 0.315 -0.088 2.217 0.199 0.822 RESID 18 (S): 1.951 -0.308 3.874 1.403 1.113 0.277 RESID 19 (G): ----- ----- 0.850 1.266 ----- ----- RESID 20 (S): 5.650 -0.032 0.062 4.271 0.737 0.007 RESID 21 (R): 4.851 0.053 0.654 1.208 -0.412 0.528 RESID 22 (N): 1.146 0.213 ----- -0.214 0.349 0.604 RESID 23 (P): ----- -0.357 0.935 1.748 -0.435 ----- RESID 24 (V): 13.351 -0.181 1.980 3.273 0.223 0.987 RESID 25 (S): 3.341 -0.622 3.447 3.260 -2.384 0.717 RESID 26 (R): 7.788 0.338 -0.828 0.689 1.089 -0.040 RESID 27 (R): 4.100 -0.383 0.586 0.583 2.630 -0.922 RESID 28 (T): 19.458 -0.134 1.362 0.194 -0.850 -0.653 RESID 29 (G): -2.470 ----- 0.911 0.566 ----- -1.088 RESID 30 (D): 1.044 -0.097 2.127 0.477 0.151 -0.077 RESID 31 (S): 0.381 -0.240 4.989 0.660 -1.657 1.117 RESID 32 (T): 4.353 0.103 2.991 0.761 0.682 -0.653 RESID 33 (A): 1.474 -0.566 1.542 3.584 1.985 -0.162 RESID 34 (D): -4.255 0.033 0.749 0.452 -1.088 0.377 RESID 35 (V): 4.583 -0.351 3.428 3.121 -0.391 -0.012 RESID 36 (T): 4.258 -0.125 1.128 2.729 0.949 0.903 RESID 37 (Y): 3.046 -0.343 -0.094 2.746 2.901 0.664 RESID 38 (E): -3.054 0.097 1.741 2.066 1.516 0.886 RESID 39 (D): 0.712 0.027 1.710 1.409 0.445 0.472 RESID 40 (A): 3.466 -0.244 0.311 1.231 1.133 0.165 RESID 41 (I): -0.264 -0.120 1.272 -0.703 -0.492 -0.148 RESID 42 (K): 1.240 0.139 2.395 0.881 1.501 -0.524 RESID 43 (E): 1.554 0.284 1.038 0.649 1.141 0.272 RESID 44 (L): 0.429 -0.013 1.111 0.464 1.325 0.624 RESID 45 (Q): 2.170 -0.117 1.094 1.747 0.649 0.549 RESID 46 (K): 0.868 0.005 2.092 1.181 0.524 0.430 RESID 47 (W): -1.549 -0.285 0.654 3.145 -0.021 -0.535 RESID 48 (S): 1.512 0.013 1.088 2.062 ----- 0.102 RESID 49 (Q): -1.353 0.119 1.848 0.868 0.496 0.379 RESID 50 (R): 2.182 -0.270 0.211 1.476 1.590 -0.358 RESID 51 (I): 2.153 0.199 3.830 0.083 2.792 -0.544 RESID 52 (A): 3.826 0.056 2.258 2.176 0.370 1.107 RESID 53 (S): -2.713 0.104 0.386 0.738 0.702 -0.292 RESID 54 (G): 1.582 ----- 0.713 1.605 ----- -0.345 RESID 55 (E): 1.734 -0.103 0.802 1.425 1.453 0.298 RESID 56 (V): -1.321 0.009 0.460 -0.289 0.918 -0.069 RESID 57 (S): 3.332 0.049 0.631 1.207 1.093 0.544 RESID 58 (F): 1.325 -0.510 0.449 3.091 2.214 0.220 RESID 59 (E): -2.074 -0.044 1.475 1.488 0.688 0.565 RESID 60 (E): 3.602 -0.026 1.375 1.155 2.080 0.270 RESID 61 (A): 1.157 0.612 1.063 1.383 2.464 0.983 RESID 62 (A): -0.870 -0.390 1.213 1.471 -0.558 0.151 RESID 63 (S): 1.434 0.383 0.613 1.034 1.255 0.133 RESID 64 (Q): -0.547 -0.254 1.553 1.038 1.738 0.062 RESID 65 (R): -1.968 0.033 -0.176 -2.595 1.817 -0.828 RESID 66 (S): -0.945 -0.398 2.005 1.288 2.308 0.923 RESID 67 (D): -2.387 0.462 -0.058 -0.498 2.067 0.793 RESID 68 (C): 8.143 -0.177 0.417 1.232 0.719 0.415 RESID 69 (G): 7.534 ----- 0.451 1.574 ----- -0.264 RESID 70 (S): 2.211 0.198 2.323 1.260 2.118 1.251 RESID 71 (Y): 7.658 -0.343 0.064 2.575 0.025 0.151 RESID 72 (A): 2.095 -0.360 0.924 0.864 1.062 -1.526 RESID 73 (S): 1.391 0.357 1.935 -1.064 0.523 0.160 RESID 74 (G): 2.199 ----- -0.081 3.477 ----- 0.233 RESID 75 (G): 17.760 ----- 2.634 0.568 ----- -0.513 RESID 76 (D): -1.882 -0.047 2.711 2.515 -0.300 -0.640 RESID 77 (L): 5.745 -0.146 2.072 2.516 1.354 0.476 RESID 78 (G): 1.718 ----- -1.265 0.222 ----- 0.967 RESID 79 (F): -0.139 1.275 4.481 -0.271 3.841 0.806 RESID 80 (F): 4.028 0.041 0.626 1.082 1.588 0.188 RESID 81 (S): -0.991 0.128 0.140 -0.093 1.828 0.237 RESID 82 (S): -4.526 0.120 0.362 -0.096 1.624 -0.633 RESID 83 (G): 7.697 ----- 1.816 1.532 ----- 1.516 RESID 84 (E): -0.231 -0.139 2.141 3.671 2.439 -0.376 RESID 85 (M): 0.771 -0.183 1.580 -0.469 0.786 1.130 RESID 86 (M): 0.024 -0.275 1.636 3.711 1.951 0.054 RESID 87 (K): 2.617 0.587 -1.795 1.700 1.814 0.296 RESID 88 (P): ----- 0.093 1.769 1.232 0.572 ----- RESID 89 (F): -2.550 -0.517 0.132 1.116 2.154 -0.759 RESID 90 (E): 0.423 0.079 0.547 2.419 1.641 -0.665 RESID 91 (D): -0.369 -0.157 1.498 1.005 0.305 0.743 RESID 92 (A): -0.676 -0.068 1.872 0.952 1.633 -0.300 RESID 93 (V): -0.361 -0.033 0.969 1.976 0.951 0.825 RESID 94 (R): -1.679 -0.289 -0.729 1.692 1.471 0.356 RESID 95 (A): -3.149 0.093 0.472 -0.408 1.129 -0.364 RESID 96 (L): 6.522 -0.018 2.766 1.798 2.070 0.059 RESID 97 (K): 1.489 -0.021 1.646 1.594 -0.936 -0.399 RESID 98 (I): -2.150 -0.617 1.405 2.679 1.108 -0.186 RESID 99 (G): 1.974 ----- 0.439 1.726 ----- 0.212 RESID 100 (D): 0.397 -0.079 0.160 1.381 1.540 -0.609 RESID 101 (I): -3.525 0.636 2.301 0.662 1.528 -0.261 RESID 102 (S): 0.989 -0.402 -0.696 2.812 1.697 0.639 RESID 103 (P): ----- 0.279 -0.529 0.479 1.077 ----- RESID 104 (I): 1.104 -0.184 1.719 3.223 0.966 -0.079 RESID 105 (V): 2.403 -0.215 0.805 1.798 2.046 0.181 RESID 106 (Q): 0.207 0.459 0.913 -0.280 1.366 0.026 RESID 107 (T): -0.972 0.341 2.694 2.340 3.097 0.272 RESID 108 (D): 0.313 0.214 2.521 1.271 1.569 0.251 RESID 109 (S): -0.266 0.266 2.946 3.537 0.613 0.814 RESID 110 (G): 4.140 ----- -2.809 1.265 ----- 0.510 RESID 111 (L): 0.794 0.329 0.368 0.208 1.214 -0.588 RESID 112 (H): -2.889 0.200 4.434 0.791 -0.108 0.721 RESID 113 (I): -5.220 -0.313 2.606 4.204 2.227 -0.454 RESID 114 (I): 2.322 -0.546 -1.118 2.152 1.583 -0.017 RESID 115 (K): 4.358 -0.197 2.350 0.018 -0.321 -0.161 RESID 116 (R): 3.052 0.107 0.262 1.653 0.564 -0.599 RESID 117 (L): 2.479 0.094 1.221 1.698 1.577 -0.521 DATA CS_STAT_INFO N RMS: 4.081 ppm Count: 109 Average Difference: -1.499 +/- 3.813 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 103 Average Difference: 0.018 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.766 ppm Count: 112 Average Difference: -1.211 +/- 1.290 ppm DATA CS_STAT_INFO CA RMS: 1.828 ppm Count: 113 Average Difference: -1.388 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 1.612 ppm Count: 102 Average Difference: -1.122 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 109 Average Difference: -0.127 +/- 0.614 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (S): N 117.478 117.478 116.569 0.909 RESID 5 (S): HA 4.393 4.393 4.434 -0.041 RESID 5 (S): C 175.466 175.466 175.303 0.163 RESID 5 (S): CA 59.622 59.622 59.778 -0.156 RESID 5 (S): CB 64.896 64.896 63.651 1.245 RESID 5 (S): H 8.317 8.317 8.387 -0.070 RESID 6 (E): N 123.783 123.783 119.968 3.815 RESID 6 (E): HA 4.278 4.278 4.516 -0.238 RESID 6 (E): C 177.189 177.189 175.074 2.115 RESID 6 (E): CA 57.791 57.791 55.314 2.477 RESID 6 (E): CB 31.568 31.568 30.957 0.611 RESID 6 (E): H 8.359 8.359 7.783 0.576 RESID 7 (K): N 122.875 122.875 119.081 3.794 RESID 7 (K): HA 4.514 4.514 4.376 0.138 RESID 7 (K): C 176.557 176.557 174.728 1.829 RESID 7 (K): CA 56.826 56.826 57.097 -0.271 RESID 7 (K): CB 35.393 35.393 32.460 2.933 RESID 7 (K): H 8.193 8.193 8.492 -0.299 RESID 8 (L): N 123.258 123.258 120.616 2.642 RESID 8 (L): HA 4.394 4.394 4.765 -0.371 RESID 8 (L): C 175.699 175.699 173.361 2.338 RESID 8 (L): CA 54.542 54.542 54.269 0.273 RESID 8 (L): CB 46.512 46.512 46.631 -0.119 RESID 8 (L): H 8.265 8.265 8.889 -0.624 RESID 9 (R): N 117.197 117.197 118.932 -1.735 RESID 9 (R): HA 4.604 4.604 3.433 1.171 RESID 9 (R): C 175.633 175.633 173.265 2.368 RESID 9 (R): CA 57.175 57.175 55.157 2.018 RESID 9 (R): CB 35.420 35.420 32.845 2.575 RESID 9 (R): H 7.759 7.759 8.355 -0.596 RESID 10 (A): N 126.954 126.954 127.258 -0.304 RESID 10 (A): HA 5.140 5.140 5.085 0.055 RESID 10 (A): C 174.004 174.004 174.954 -0.950 RESID 10 (A): CA 51.867 51.867 51.493 0.374 RESID 10 (A): CB 25.007 25.007 23.067 1.940 RESID 10 (A): H 7.637 7.637 8.496 -0.859 RESID 11 (A): N 122.081 122.081 124.064 -1.983 RESID 11 (A): HA 5.790 5.790 4.516 1.274 RESID 11 (A): C 177.446 177.446 175.240 2.206 RESID 11 (A): CA 50.276 50.276 50.380 -0.104 RESID 11 (A): CB 23.621 23.621 20.827 2.794 RESID 11 (A): H 8.991 8.991 8.436 0.555 RESID 12 (H): N 118.002 118.002 119.187 -1.185 RESID 12 (H): HA 6.129 6.129 5.416 0.713 RESID 12 (H): C 172.689 172.689 172.814 -0.125 RESID 12 (H): CA 55.096 55.096 53.569 1.527 RESID 12 (H): CB 38.732 38.732 33.100 5.631 RESID 12 (H): H 9.489 9.489 7.914 1.575 RESID 13 (L): N 126.276 126.276 120.705 5.571 RESID 13 (L): HA 3.906 3.906 4.992 -1.086 RESID 13 (L): C 174.163 174.163 174.892 -0.729 RESID 13 (L): CA 56.703 56.703 53.649 3.054 RESID 13 (L): CB 45.567 45.567 46.186 -0.619 RESID 13 (L): H 8.866 8.866 9.268 -0.402 RESID 14 (L): N 127.134 127.134 127.560 -0.426 RESID 14 (L): HA 4.738 4.738 5.463 -0.725 RESID 14 (L): C 175.626 175.626 174.636 0.990 RESID 14 (L): CA 53.603 53.603 53.298 0.305 RESID 14 (L): CB 45.695 45.695 45.007 0.688 RESID 14 (L): H 7.762 7.762 8.713 -0.951 RESID 15 (V): N 129.450 129.450 128.557 0.893 RESID 15 (V): HA 4.410 4.410 4.475 -0.065 RESID 15 (V): C 177.055 177.055 174.985 2.070 RESID 15 (V): CA 62.841 62.841 61.083 1.758 RESID 15 (V): CB 34.389 34.389 34.844 -0.455 RESID 15 (V): H 9.667 9.667 8.874 0.793 RESID 16 (K): N 127.188 127.188 126.943 0.245 RESID 16 (K): HA 4.482 4.482 4.704 -0.222 RESID 16 (K): C 176.034 176.034 175.266 0.768 RESID 16 (K): CA 58.166 58.166 55.055 3.111 RESID 16 (K): CB 37.794 37.794 34.969 2.825 RESID 16 (K): H 9.138 9.138 8.513 0.625 RESID 17 (F): N 117.138 117.138 120.211 -3.073 RESID 17 (F): HA 5.254 5.254 4.945 0.309 RESID 17 (F): C 176.588 176.588 176.731 -0.143 RESID 17 (F): CA 57.588 57.588 55.404 2.184 RESID 17 (F): CB 40.359 40.359 40.410 -0.051 RESID 17 (F): H 8.617 8.617 7.983 0.634 RESID 18 (S): N 120.047 120.047 117.232 2.815 RESID 18 (S): HA 4.019 4.019 4.158 -0.139 RESID 18 (S): C 180.099 180.099 176.095 4.004 RESID 18 (S): CA 62.865 62.865 61.805 1.060 RESID 18 (S): CB 64.300 64.300 62.873 1.427 RESID 18 (S): H 9.437 9.437 9.175 0.262 RESID 19 (G): C 175.458 175.458 174.183 1.275 RESID 19 (G): CA 45.782 45.782 44.416 1.366 RESID 20 (S): N 120.550 120.550 114.661 5.889 RESID 20 (S): HA 3.839 3.839 3.899 -0.060 RESID 20 (S): C 174.702 174.702 174.847 -0.145 RESID 20 (S): CA 62.099 62.099 57.630 4.469 RESID 20 (S): CB 65.081 65.081 64.439 0.642 RESID 20 (S): H 7.236 7.236 7.115 0.121 RESID 21 (R): N 123.998 123.998 118.606 5.392 RESID 21 (R): HA 4.063 4.063 4.133 -0.070 RESID 21 (R): C 177.005 177.005 176.274 0.731 RESID 21 (R): CA 59.595 59.595 57.737 1.857 RESID 21 (R): CB 30.106 30.106 30.607 -0.501 RESID 21 (R): H 8.544 8.544 8.029 0.515 RESID 22 (N): N 116.403 116.403 116.118 0.285 RESID 22 (N): HA 5.264 5.264 5.028 0.236 RESID 22 (N): CA 50.820 50.820 50.896 -0.076 RESID 22 (N): CB 40.496 40.496 39.911 0.585 RESID 22 (N): H 8.412 8.412 7.869 0.543 RESID 23 (P): HA 4.338 4.338 4.625 -0.287 RESID 23 (P): C 176.381 176.381 175.161 1.220 RESID 23 (P): CA 64.564 64.564 62.786 1.778 RESID 23 (P): CB 29.310 29.310 30.108 -0.798 RESID 24 (V): N 126.905 126.905 115.338 11.567 RESID 24 (V): HA 4.348 4.348 4.458 -0.110 RESID 24 (V): C 176.393 176.393 174.270 2.123 RESID 24 (V): CA 62.839 62.839 59.492 3.347 RESID 24 (V): CB 35.986 35.986 35.761 0.225 RESID 24 (V): H 8.810 8.810 7.782 1.028 RESID 25 (S): N 121.164 121.164 117.349 3.815 RESID 25 (S): HA 4.296 4.296 4.821 -0.525 RESID 25 (S): C 178.264 178.264 175.151 3.113 RESID 25 (S): CA 59.682 59.682 56.088 3.594 RESID 25 (S): CB 64.553 64.553 66.061 -1.508 RESID 25 (S): H 8.657 8.657 8.008 0.649 RESID 26 (R): N 129.578 129.578 125.441 4.137 RESID 26 (R): HA 4.344 4.344 4.043 0.300 RESID 26 (R): C 176.541 176.541 177.465 -0.924 RESID 26 (R): CA 57.260 57.260 56.431 0.829 RESID 26 (R): CB 29.882 29.882 29.094 0.788 RESID 26 (R): H 8.837 8.837 8.989 -0.152 RESID 27 (R): N 119.514 119.514 115.881 3.633 RESID 27 (R): HA 3.790 3.790 4.243 -0.453 RESID 27 (R): C 177.905 177.905 177.412 0.493 RESID 27 (R): CA 58.816 58.816 58.257 0.559 RESID 27 (R): CB 33.064 33.064 30.532 2.532 RESID 27 (R): H 7.439 7.439 7.594 -0.155 RESID 28 (T): N 127.221 127.221 106.583 20.638 RESID 28 (T): HA 4.258 4.258 4.471 -0.213 RESID 28 (T): C 177.078 177.078 175.832 1.246 RESID 28 (T): CA 62.291 62.291 61.915 0.376 RESID 28 (T): CB 71.224 71.224 71.990 -0.767 RESID 28 (T): H 7.088 7.088 7.733 -0.645 RESID 29 (G): N 110.483 110.483 112.297 -1.814 RESID 29 (G): C 174.471 174.471 173.475 0.996 RESID 29 (G): CA 46.469 46.469 45.874 0.595 RESID 29 (G): H 7.678 7.678 8.732 -1.054 RESID 30 (D): N 120.302 120.302 119.020 1.282 RESID 30 (D): HA 4.763 4.763 4.863 -0.100 RESID 30 (D): C 177.147 177.147 174.871 2.276 RESID 30 (D): CA 54.763 54.763 54.250 0.513 RESID 30 (D): CB 42.950 42.950 42.633 0.317 RESID 30 (D): H 8.128 8.128 8.226 -0.098 RESID 31 (S): N 113.726 113.726 113.346 0.380 RESID 31 (S): HA 4.629 4.629 4.871 -0.242 RESID 31 (S): C 178.127 178.127 172.984 5.143 RESID 31 (S): CA 58.869 58.869 57.874 0.995 RESID 31 (S): CB 64.796 64.796 66.511 -1.715 RESID 31 (S): H 8.633 8.633 7.496 1.137 RESID 32 (T): N 120.655 120.655 115.770 4.885 RESID 32 (T): HA 4.589 4.589 4.519 0.070 RESID 32 (T): C 176.368 176.368 173.390 2.978 RESID 32 (T): CA 62.892 62.892 61.944 0.948 RESID 32 (T): CB 69.624 69.624 68.697 0.927 RESID 32 (T): H 8.397 8.397 8.982 -0.585 RESID 33 (A): N 124.923 124.923 124.110 0.813 RESID 33 (A): HA 3.795 3.795 4.345 -0.550 RESID 33 (A): C 177.708 177.708 176.411 1.297 RESID 33 (A): CA 55.828 55.828 53.130 2.698 RESID 33 (A): CB 19.849 19.849 17.554 2.295 RESID 33 (A): H 8.251 8.251 8.562 -0.311 RESID 34 (D): N 114.016 114.016 118.960 -4.944 RESID 34 (D): HA 4.731 4.731 4.665 0.066 RESID 34 (D): C 176.973 176.973 176.613 0.360 RESID 34 (D): CA 54.581 54.581 54.241 0.340 RESID 34 (D): CB 41.900 41.900 42.555 -0.655 RESID 34 (D): H 8.398 8.398 7.727 0.671 RESID 35 (V): N 123.637 123.637 121.405 2.232 RESID 35 (V): HA 4.260 4.260 4.299 -0.039 RESID 35 (V): C 177.725 177.725 174.844 2.881 RESID 35 (V): CA 63.492 63.492 61.197 2.295 RESID 35 (V): CB 33.757 33.757 33.691 0.066 RESID 35 (V): H 7.323 7.323 7.480 -0.157 RESID 36 (T): N 121.552 121.552 119.203 2.349 RESID 36 (T): HA 4.642 4.642 4.671 -0.029 RESID 36 (T): C 176.268 176.268 175.828 0.440 RESID 36 (T): CA 62.597 62.597 59.439 3.158 RESID 36 (T): CB 72.388 72.388 71.282 1.106 RESID 36 (T): H 9.078 9.078 8.042 1.036 RESID 37 (Y): N 122.486 122.486 119.780 2.706 RESID 37 (Y): HA 3.434 3.434 3.653 -0.219 RESID 37 (Y): C 177.216 177.216 177.086 0.130 RESID 37 (Y): CA 63.041 63.041 60.679 2.362 RESID 37 (Y): CB 39.494 39.494 36.096 3.398 RESID 37 (Y): H 9.247 9.247 8.008 1.239 RESID 38 (E): N 116.626 116.626 121.079 -4.453 RESID 38 (E): HA 3.679 3.679 4.056 -0.377 RESID 38 (E): C 180.453 180.453 178.619 1.834 RESID 38 (E): CA 61.445 61.445 59.501 1.944 RESID 38 (E): CB 30.159 30.159 29.099 1.060 RESID 38 (E): H 8.782 8.782 7.820 0.962 RESID 39 (D): N 120.670 120.670 120.046 0.624 RESID 39 (D): HA 4.372 4.372 4.359 0.013 RESID 39 (D): C 180.015 180.015 178.507 1.508 RESID 39 (D): CA 58.219 58.219 57.353 0.866 RESID 39 (D): CB 41.234 41.234 40.642 0.592 RESID 39 (D): H 7.916 7.916 8.120 -0.204 RESID 40 (A): N 126.126 126.126 123.118 3.008 RESID 40 (A): HA 3.840 3.840 4.118 -0.278 RESID 40 (A): C 179.923 179.923 179.400 0.523 RESID 40 (A): CA 56.345 56.345 55.169 1.176 RESID 40 (A): CB 19.853 19.853 18.667 1.186 RESID 40 (A): H 8.318 8.318 8.180 0.138 RESID 41 (I): N 118.850 118.850 119.305 -0.455 RESID 41 (I): HA 3.468 3.468 3.589 -0.121 RESID 41 (I): C 179.106 179.106 177.877 1.229 RESID 41 (I): CA 64.379 64.379 65.012 -0.633 RESID 41 (I): CB 37.291 37.291 37.807 -0.516 RESID 41 (I): H 8.151 8.151 8.426 -0.275 RESID 42 (K): N 120.585 120.585 119.699 0.886 RESID 42 (K): HA 3.984 3.984 3.859 0.125 RESID 42 (K): C 180.883 180.883 178.411 2.472 RESID 42 (K): CA 60.885 60.885 60.130 0.755 RESID 42 (K): CB 33.541 33.541 32.067 1.474 RESID 42 (K): H 7.519 7.519 8.339 -0.820 RESID 43 (E): N 121.167 121.167 119.731 1.436 RESID 43 (E): HA 4.316 4.316 3.995 0.321 RESID 43 (E): C 179.969 179.969 178.949 1.020 RESID 43 (E): CA 60.006 60.006 59.312 0.694 RESID 43 (E): CB 30.741 30.741 29.655 1.085 RESID 43 (E): H 7.911 7.911 7.774 0.137 RESID 44 (L): N 121.081 121.081 120.162 0.919 RESID 44 (L): HA 4.191 4.191 4.212 -0.021 RESID 44 (L): C 180.778 180.778 179.784 0.994 RESID 44 (L): CA 58.933 58.933 58.185 0.748 RESID 44 (L): CB 42.885 42.885 40.826 2.059 RESID 44 (L): H 8.424 8.424 8.003 0.421 RESID 45 (Q): N 121.129 121.129 118.305 2.824 RESID 45 (Q): HA 4.029 4.029 4.207 -0.178 RESID 45 (Q): C 179.911 179.911 178.775 1.136 RESID 45 (Q): CA 60.359 60.359 58.517 1.841 RESID 45 (Q): CB 29.022 29.022 28.666 0.356 RESID 45 (Q): H 8.971 8.971 8.246 0.725 RESID 46 (K): N 121.830 121.830 119.482 2.348 RESID 46 (K): HA 4.007 4.007 4.099 -0.092 RESID 46 (K): C 180.898 180.898 178.698 2.200 RESID 46 (K): CA 60.644 60.644 59.201 1.443 RESID 46 (K): CB 32.464 32.464 31.713 0.751 RESID 46 (K): H 7.769 7.769 7.638 0.131 RESID 47 (W): N 119.737 119.737 121.786 -2.049 RESID 47 (W): HA 3.956 3.956 4.270 -0.314 RESID 47 (W): C 179.173 179.173 178.373 0.800 RESID 47 (W): CA 63.046 63.046 59.972 3.074 RESID 47 (W): CB 29.615 29.615 29.685 -0.070 RESID 47 (W): H 8.002 8.002 8.472 -0.470 RESID 48 (S): N 114.940 114.940 113.510 1.430 RESID 48 (S): HA 4.072 4.072 4.002 0.070 RESID 48 (S): C 178.249 178.249 176.980 1.269 RESID 48 (S): CA 63.707 63.707 61.374 2.333 RESID 48 (S): H 8.901 8.901 8.327 0.574 RESID 49 (Q): N 121.411 121.411 122.511 -1.100 RESID 49 (Q): HA 4.197 4.197 4.051 0.146 RESID 49 (Q): C 179.809 179.809 177.872 1.937 RESID 49 (Q): CA 59.859 59.859 58.931 0.928 RESID 49 (Q): CB 29.193 29.193 28.692 0.501 RESID 49 (Q): H 7.950 7.950 7.695 0.255 RESID 50 (R): N 121.809 121.809 119.812 1.997 RESID 50 (R): HA 4.051 4.051 4.312 -0.261 RESID 50 (R): C 179.464 179.464 179.287 0.177 RESID 50 (R): CA 61.047 61.047 59.546 1.501 RESID 50 (R): CB 31.993 31.993 30.371 1.622 RESID 50 (R): H 7.834 7.834 7.858 -0.024 RESID 51 (I): N 120.569 120.569 118.757 1.812 RESID 51 (I): HA 4.488 4.488 4.166 0.322 RESID 51 (I): C 181.848 181.848 178.411 3.437 RESID 51 (I): CA 64.563 64.563 64.800 -0.237 RESID 51 (I): CB 40.693 40.693 37.917 2.776 RESID 51 (I): H 8.127 8.127 8.720 -0.593 RESID 52 (A): N 124.538 124.538 120.977 3.561 RESID 52 (A): HA 4.209 4.209 4.158 0.051 RESID 52 (A): C 181.120 181.120 178.827 2.293 RESID 52 (A): CA 56.419 56.419 54.327 2.092 RESID 52 (A): CB 19.416 19.416 19.025 0.391 RESID 52 (A): H 8.526 8.526 7.568 0.958 RESID 53 (S): N 111.097 111.097 113.870 -2.773 RESID 53 (S): HA 4.428 4.428 4.314 0.114 RESID 53 (S): C 176.608 176.608 176.239 0.369 RESID 53 (S): CA 60.248 60.248 59.574 0.674 RESID 53 (S): CB 65.098 65.098 64.459 0.639 RESID 53 (S): H 8.124 8.124 8.438 -0.314 RESID 54 (G): N 110.581 110.581 109.245 1.336 RESID 54 (G): C 175.699 175.699 175.098 0.601 RESID 54 (G): CA 46.431 46.431 44.812 1.619 RESID 54 (G): H 7.904 7.904 8.270 -0.366 RESID 55 (E): N 122.231 122.231 120.896 1.335 RESID 55 (E): HA 4.003 4.003 4.099 -0.096 RESID 55 (E): C 177.647 177.647 176.896 0.751 RESID 55 (E): CA 60.088 60.088 58.613 1.475 RESID 55 (E): CB 31.623 31.623 30.236 1.387 RESID 55 (E): H 8.204 8.204 7.989 0.215 RESID 56 (V): N 111.615 111.615 111.040 0.575 RESID 56 (V): HA 4.579 4.579 4.614 -0.035 RESID 56 (V): C 175.225 175.225 174.419 0.806 RESID 56 (V): CA 59.684 59.684 59.631 0.053 RESID 56 (V): CB 36.533 36.533 36.043 0.490 RESID 56 (V): H 7.274 7.274 7.361 -0.087 RESID 57 (S): N 119.532 119.532 113.381 6.151 RESID 57 (S): HA 4.692 4.692 4.820 -0.128 RESID 57 (S): C 176.092 176.092 175.414 0.678 RESID 57 (S): CA 58.189 58.189 56.397 1.792 RESID 57 (S): CB 66.447 66.447 65.320 1.127 RESID 57 (S): H 8.637 8.637 8.236 0.401 RESID 58 (F): N 123.609 123.609 123.205 0.404 RESID 58 (F): HA 3.654 3.654 4.092 -0.438 RESID 58 (F): C 177.469 177.469 176.879 0.590 RESID 58 (F): CA 63.857 63.857 61.586 2.271 RESID 58 (F): CB 40.966 40.966 38.614 2.352 RESID 58 (F): H 9.326 9.326 9.217 0.109 RESID 59 (E): N 116.994 116.994 118.827 -1.833 RESID 59 (E): HA 4.205 4.205 4.506 -0.301 RESID 59 (E): C 180.852 180.852 179.386 1.466 RESID 59 (E): CA 61.367 61.367 60.105 1.262 RESID 59 (E): CB 29.830 29.830 28.898 0.932 RESID 59 (E): H 9.464 9.464 8.898 0.566 RESID 60 (E): N 122.452 122.452 118.701 3.751 RESID 60 (E): HA 4.023 4.023 4.074 -0.051 RESID 60 (E): C 179.899 179.899 178.707 1.192 RESID 60 (E): CA 60.013 60.013 58.677 1.336 RESID 60 (E): CB 31.185 31.185 29.226 1.959 RESID 60 (E): H 7.978 7.978 7.584 0.394 RESID 61 (A): N 123.053 123.053 121.569 1.484 RESID 61 (A): HA 3.581 3.581 3.396 0.185 RESID 61 (A): C 179.854 179.854 179.362 0.492 RESID 61 (A): CA 55.881 55.881 54.391 1.490 RESID 61 (A): CB 20.060 20.060 17.562 2.498 RESID 61 (A): H 8.157 8.157 7.496 0.661 RESID 62 (A): N 120.029 120.029 120.677 -0.648 RESID 62 (A): HA 3.552 3.552 3.928 -0.376 RESID 62 (A): C 181.080 181.080 180.141 0.939 RESID 62 (A): CA 56.418 56.418 54.979 1.439 RESID 62 (A): CB 18.042 18.042 18.397 -0.355 RESID 62 (A): H 8.540 8.540 8.466 0.074 RESID 63 (S): N 113.010 113.010 112.134 0.876 RESID 63 (S): HA 4.766 4.766 4.373 0.393 RESID 63 (S): C 176.299 176.299 175.735 0.564 RESID 63 (S): CA 62.414 62.414 61.337 1.077 RESID 63 (S): CB 64.687 64.687 63.372 1.315 RESID 63 (S): H 8.013 8.013 7.813 0.200 RESID 64 (Q): N 115.830 115.830 116.581 -0.751 RESID 64 (Q): HA 4.130 4.130 4.365 -0.235 RESID 64 (Q): C 178.579 178.579 177.131 1.448 RESID 64 (Q): CA 58.366 58.366 57.533 0.833 RESID 64 (Q): CB 31.376 31.376 29.588 1.788 RESID 64 (Q): H 7.496 7.496 7.573 -0.077 RESID 65 (R): N 115.716 115.716 117.229 -1.513 RESID 65 (R): HA 4.461 4.461 4.495 -0.034 RESID 65 (R): C 176.601 176.601 176.433 0.168 RESID 65 (R): CA 52.631 52.631 55.188 -2.557 RESID 65 (R): CB 32.656 32.656 31.058 1.598 RESID 65 (R): H 7.693 7.693 8.478 -0.785 RESID 66 (S): N 114.680 114.680 115.140 -0.460 RESID 66 (S): HA 4.222 4.222 4.695 -0.473 RESID 66 (S): C 177.034 177.034 175.119 1.915 RESID 66 (S): CA 59.677 59.677 58.380 1.297 RESID 66 (S): CB 65.786 65.786 63.494 2.292 RESID 66 (S): H 8.528 8.528 7.686 0.842 RESID 67 (D): N 123.612 123.612 126.099 -2.487 RESID 67 (D): HA 4.899 4.899 4.490 0.409 RESID 67 (D): C 176.674 176.674 176.717 -0.043 RESID 67 (D): CA 55.991 55.991 56.477 -0.485 RESID 67 (D): CB 43.657 43.657 41.603 2.054 RESID 67 (D): H 9.645 9.645 8.856 0.789 RESID 68 (C): N 124.716 124.716 116.390 8.326 RESID 68 (C): HA 4.445 4.445 4.642 -0.197 RESID 68 (C): C 177.747 177.747 177.331 0.416 RESID 68 (C): CA 60.118 60.118 58.849 1.269 RESID 68 (C): CB 30.459 30.459 29.763 0.696 RESID 68 (C): H 7.903 7.903 7.574 0.329 RESID 69 (G): N 118.503 118.503 110.685 7.818 RESID 69 (G): C 175.872 175.872 175.434 0.438 RESID 69 (G): CA 48.942 48.942 47.253 1.689 RESID 69 (G): H 8.811 8.811 9.083 -0.272 RESID 70 (S): N 120.316 120.316 117.452 2.864 RESID 70 (S): HA 4.245 4.245 4.060 0.185 RESID 70 (S): C 178.404 178.404 176.010 2.394 RESID 70 (S): CA 61.611 61.611 60.412 1.199 RESID 70 (S): CB 64.297 64.297 62.264 2.033 RESID 70 (S): H 9.556 9.556 8.279 1.277 RESID 71 (Y): N 129.376 129.376 121.894 7.482 RESID 71 (Y): HA 4.031 4.031 4.384 -0.353 RESID 71 (Y): C 177.613 177.613 177.487 0.126 RESID 71 (Y): CA 62.392 62.392 59.751 2.641 RESID 71 (Y): CB 36.797 36.797 36.679 0.117 RESID 71 (Y): H 8.584 8.584 8.334 0.250 RESID 72 (A): N 122.673 122.673 120.888 1.785 RESID 72 (A): HA 3.645 3.645 3.988 -0.343 RESID 72 (A): C 179.011 179.011 178.106 0.905 RESID 72 (A): CA 54.290 54.290 53.561 0.729 RESID 72 (A): CB 19.121 19.121 17.989 1.132 RESID 72 (A): H 5.645 5.645 7.117 -1.472 RESID 73 (S): N 114.496 114.496 112.958 1.538 RESID 73 (S): HA 4.782 4.782 4.480 0.302 RESID 73 (S): C 177.320 177.320 174.962 2.358 RESID 73 (S): CA 57.287 57.287 58.412 -1.125 RESID 73 (S): CB 64.538 64.538 63.995 0.543 RESID 73 (S): H 7.654 7.654 7.763 -0.109 RESID 74 (G): N 112.182 112.182 108.945 3.237 RESID 74 (G): C 174.379 174.379 173.826 0.553 RESID 74 (G): CA 48.434 48.434 44.834 3.600 RESID 74 (G): H 7.933 7.933 7.671 0.262 RESID 75 (G): N 126.463 126.463 108.117 18.346 RESID 75 (G): C 175.121 175.121 172.227 2.894 RESID 75 (G): CA 46.072 46.072 45.273 0.799 RESID 75 (G): H 7.994 7.994 8.505 -0.511 RESID 76 (D): N 118.815 118.815 120.896 -2.081 RESID 76 (D): HA 4.414 4.414 4.477 -0.063 RESID 76 (D): C 177.362 177.362 174.555 2.807 RESID 76 (D): CA 56.123 56.123 53.747 2.376 RESID 76 (D): CB 42.451 42.451 43.039 -0.588 RESID 76 (D): H 6.956 6.956 7.679 -0.723 RESID 77 (L): N 128.720 128.720 122.993 5.727 RESID 77 (L): HA 4.355 4.355 4.501 -0.146 RESID 77 (L): C 179.412 179.412 177.458 1.954 RESID 77 (L): CA 56.134 56.134 53.587 2.547 RESID 77 (L): CB 44.842 44.842 43.184 1.659 RESID 77 (L): H 8.694 8.694 8.443 0.251 RESID 78 (G): N 109.695 109.695 108.130 1.565 RESID 78 (G): C 173.473 173.473 174.855 -1.382 RESID 78 (G): CA 45.346 45.346 45.293 0.053 RESID 78 (G): H 8.682 8.682 7.928 0.754 RESID 79 (F): N 115.646 115.646 116.435 -0.789 RESID 79 (F): HA 5.219 5.219 3.882 1.337 RESID 79 (F): C 178.904 178.904 174.551 4.353 RESID 79 (F): CA 59.456 59.456 59.715 -0.259 RESID 79 (F): CB 41.817 41.817 38.282 3.535 RESID 79 (F): H 8.203 8.203 7.541 0.662 RESID 80 (F): N 119.508 119.508 117.620 1.888 RESID 80 (F): HA 5.137 5.137 4.896 0.241 RESID 80 (F): C 174.331 174.331 173.164 1.167 RESID 80 (F): CA 56.896 56.896 56.780 0.116 RESID 80 (F): CB 42.463 42.463 40.990 1.473 RESID 80 (F): H 9.112 9.112 8.768 0.344 RESID 81 (S): N 116.578 116.578 115.727 0.851 RESID 81 (S): HA 4.957 4.957 5.170 -0.213 RESID 81 (S): C 176.191 176.191 176.063 0.128 RESID 81 (S): CA 58.065 58.065 56.859 1.206 RESID 81 (S): CB 66.514 66.514 66.228 0.286 RESID 81 (S): H 8.930 8.930 9.380 -0.450 RESID 82 (S): N 118.715 118.715 120.325 -1.610 RESID 82 (S): HA 4.420 4.420 4.405 0.015 RESID 82 (S): C 176.946 176.946 176.528 0.418 RESID 82 (S): CA 60.988 60.988 61.301 -0.313 RESID 82 (S): CB 64.242 64.242 63.110 1.132 RESID 82 (S): H 8.751 8.751 9.653 -0.902 RESID 83 (G): N 117.069 117.069 109.255 7.814 RESID 83 (G): C 175.628 175.628 173.685 1.943 RESID 83 (G): CA 46.632 46.632 44.959 1.673 RESID 83 (G): H 10.009 10.009 8.420 1.589 RESID 84 (E): N 120.322 120.322 120.235 0.087 RESID 84 (E): HA 4.231 4.231 4.393 -0.162 RESID 84 (E): C 178.456 178.456 176.111 2.345 RESID 84 (E): CA 59.727 59.727 56.124 3.603 RESID 84 (E): CB 32.721 32.721 30.312 2.409 RESID 84 (E): H 7.812 7.812 8.150 -0.338 RESID 85 (M): N 117.156 117.156 118.260 -1.104 RESID 85 (M): HA 4.569 4.569 4.531 0.038 RESID 85 (M): C 176.991 176.991 175.782 1.209 RESID 85 (M): CA 53.174 53.174 53.587 -0.413 RESID 85 (M): CB 34.386 34.386 33.097 1.289 RESID 85 (M): H 8.601 8.601 8.166 0.435 RESID 86 (M): N 119.413 119.413 119.444 -0.031 RESID 86 (M): HA 4.273 4.273 4.540 -0.267 RESID 86 (M): C 178.979 178.979 177.455 1.524 RESID 86 (M): CA 58.320 58.320 53.814 4.506 RESID 86 (M): CB 34.339 34.339 33.008 1.331 RESID 86 (M): H 8.413 8.413 8.166 0.247 RESID 87 (K): N 126.834 126.834 124.110 2.724 RESID 87 (K): HA 4.740 4.740 4.323 0.417 RESID 87 (K): C 175.267 175.267 176.690 -1.423 RESID 87 (K): CA 62.461 62.461 61.459 1.002 RESID 87 (K): CB 31.435 31.435 30.151 1.284 RESID 87 (K): H 9.099 9.099 8.880 0.219 RESID 88 (P): HA 4.465 4.465 4.299 0.166 RESID 88 (P): C 180.671 180.671 178.486 2.185 RESID 88 (P): CA 66.743 66.743 65.541 1.202 RESID 88 (P): CB 32.256 32.256 31.483 0.773 RESID 89 (F): N 116.583 116.583 120.038 -3.455 RESID 89 (F): HA 3.647 3.647 4.094 -0.447 RESID 89 (F): C 177.086 177.086 176.644 0.442 RESID 89 (F): CA 61.484 61.484 61.616 -0.132 RESID 89 (F): CB 41.510 41.510 39.153 2.357 RESID 89 (F): H 7.102 7.102 7.787 -0.685 RESID 90 (E): N 120.506 120.506 118.521 1.985 RESID 90 (E): HA 3.724 3.724 3.849 -0.125 RESID 90 (E): C 179.102 179.102 178.780 0.322 RESID 90 (E): CA 61.857 61.857 59.504 2.353 RESID 90 (E): CB 30.784 30.784 29.191 1.593 RESID 90 (E): H 8.126 8.126 8.722 -0.596 RESID 91 (D): N 118.355 118.355 119.875 -1.520 RESID 91 (D): HA 4.235 4.235 4.356 -0.121 RESID 91 (D): C 180.067 180.067 178.117 1.950 RESID 91 (D): CA 58.304 58.304 57.228 1.076 RESID 91 (D): CB 41.026 41.026 40.874 0.152 RESID 91 (D): H 9.121 9.121 8.161 0.960 RESID 92 (A): N 121.718 121.718 121.473 0.245 RESID 92 (A): HA 4.072 4.072 4.123 -0.051 RESID 92 (A): C 181.131 181.131 179.594 1.537 RESID 92 (A): CA 55.845 55.845 54.806 1.039 RESID 92 (A): CB 20.099 20.099 18.391 1.708 RESID 92 (A): H 7.154 7.154 7.465 -0.311 RESID 93 (V): N 117.315 117.315 117.238 0.077 RESID 93 (V): HA 3.415 3.415 3.609 -0.194 RESID 93 (V): C 178.908 178.908 178.421 0.487 RESID 93 (V): CA 67.754 67.754 65.587 2.167 RESID 93 (V): CB 32.349 32.349 30.884 1.465 RESID 93 (V): H 7.797 7.797 7.544 0.253 RESID 94 (R): N 116.826 116.826 118.250 -1.424 RESID 94 (R): HA 3.854 3.854 4.190 -0.336 RESID 94 (R): C 177.858 177.858 177.732 0.126 RESID 94 (R): CA 60.466 60.466 58.306 2.159 RESID 94 (R): CB 31.088 31.088 29.614 1.474 RESID 94 (R): H 8.154 8.154 7.699 0.455 RESID 95 (A): N 118.849 118.849 121.329 -2.480 RESID 95 (A): HA 4.293 4.293 4.211 0.082 RESID 95 (A): C 178.452 178.452 177.609 0.843 RESID 95 (A): CA 53.477 53.477 53.650 -0.173 RESID 95 (A): CB 20.147 20.147 19.093 1.054 RESID 95 (A): H 7.067 7.067 7.491 -0.424 RESID 96 (L): N 120.871 120.871 113.746 7.125 RESID 96 (L): HA 4.514 4.514 4.639 -0.125 RESID 96 (L): C 179.045 179.045 175.565 3.480 RESID 96 (L): CA 55.163 55.163 53.204 1.959 RESID 96 (L): CB 44.932 44.932 43.351 1.581 RESID 96 (L): H 7.396 7.396 7.232 0.164 RESID 97 (K): N 121.289 121.289 121.159 0.130 RESID 97 (K): HA 4.408 4.408 4.514 -0.106 RESID 97 (K): C 178.629 178.629 176.582 2.047 RESID 97 (K): CA 56.294 56.294 54.274 2.020 RESID 97 (K): CB 33.395 33.395 34.057 -0.662 RESID 97 (K): H 8.274 8.274 9.147 -0.873 RESID 98 (I): N 122.343 122.343 124.159 -1.816 RESID 98 (I): HA 3.065 3.065 3.696 -0.631 RESID 98 (I): C 178.406 178.406 176.794 1.612 RESID 98 (I): CA 66.294 66.294 63.352 2.942 RESID 98 (I): CB 38.162 38.162 36.825 1.337 RESID 98 (I): H 8.396 8.396 8.545 -0.149 RESID 99 (G): N 118.074 118.074 116.150 1.924 RESID 99 (G): C 174.605 174.605 174.205 0.400 RESID 99 (G): CA 46.173 46.173 44.467 1.706 RESID 99 (G): H 8.988 8.988 8.749 0.239 RESID 100 (D): N 121.984 121.984 122.438 -0.454 RESID 100 (D): HA 4.795 4.795 4.822 -0.027 RESID 100 (D): C 175.344 175.344 175.131 0.213 RESID 100 (D): CA 55.037 55.037 54.088 0.949 RESID 100 (D): CB 43.953 43.953 42.553 1.400 RESID 100 (D): H 7.978 7.978 8.579 -0.601 RESID 101 (I): N 117.483 117.483 119.383 -1.900 RESID 101 (I): HA 5.160 5.160 4.729 0.431 RESID 101 (I): C 178.147 178.147 175.945 2.202 RESID 101 (I): CA 60.336 60.336 59.916 0.420 RESID 101 (I): CB 41.293 41.293 40.822 0.471 RESID 101 (I): H 8.048 8.048 8.195 -0.147 RESID 102 (S): N 126.778 126.778 124.588 2.190 RESID 102 (S): HA 4.526 4.526 4.750 -0.224 RESID 102 (S): C 172.735 172.735 173.651 -0.916 RESID 102 (S): CA 59.441 59.441 57.125 2.316 RESID 102 (S): CB 64.572 64.572 63.389 1.183 RESID 102 (S): H 9.722 9.722 9.063 0.659 RESID 103 (P): HA 4.819 4.819 4.498 0.321 RESID 103 (P): C 176.647 176.647 176.840 -0.193 RESID 103 (P): CA 63.128 63.128 62.555 0.573 RESID 103 (P): CB 33.439 33.439 32.498 0.941 RESID 104 (I): N 120.048 120.048 118.905 1.143 RESID 104 (I): HA 4.307 4.307 4.262 0.045 RESID 104 (I): C 178.021 178.021 176.477 1.544 RESID 104 (I): CA 65.141 65.141 61.836 3.305 RESID 104 (I): CB 38.970 38.970 37.964 1.006 RESID 104 (I): H 8.199 8.199 8.210 -0.011 RESID 105 (V): N 130.676 130.676 128.753 1.923 RESID 105 (V): HA 4.357 4.357 4.353 0.004 RESID 105 (V): C 175.118 175.118 174.724 0.394 RESID 105 (V): CA 61.807 61.807 61.209 0.598 RESID 105 (V): CB 37.383 37.383 33.525 3.858 RESID 105 (V): H 9.285 9.285 8.939 0.346 RESID 106 (Q): N 128.464 128.464 128.431 0.033 RESID 106 (Q): HA 5.449 5.449 4.731 0.718 RESID 106 (Q): C 176.704 176.704 175.920 0.784 RESID 106 (Q): CA 56.060 56.060 56.621 -0.561 RESID 106 (Q): CB 31.032 31.032 28.716 2.316 RESID 106 (Q): H 8.900 8.900 8.830 0.070 RESID 107 (T): N 116.680 116.680 119.878 -3.198 RESID 107 (T): HA 4.978 4.978 4.596 0.382 RESID 107 (T): C 177.189 177.189 174.370 2.819 RESID 107 (T): CA 61.836 61.836 60.327 1.509 RESID 107 (T): CB 73.663 73.663 70.093 3.570 RESID 107 (T): H 9.275 9.275 8.940 0.335 RESID 108 (D): N 119.651 119.651 119.765 -0.114 RESID 108 (D): HA 4.578 4.578 4.385 0.193 RESID 108 (D): C 179.034 179.034 177.089 1.945 RESID 108 (D): CA 57.955 57.955 56.952 1.003 RESID 108 (D): CB 42.016 42.016 40.304 1.712 RESID 108 (D): H 8.945 8.945 8.674 0.271 RESID 109 (S): N 114.257 114.257 115.220 -0.963 RESID 109 (S): HA 4.642 4.642 4.317 0.325 RESID 109 (S): C 177.224 177.224 174.682 2.542 RESID 109 (S): CA 62.788 62.788 60.029 2.759 RESID 109 (S): CB 64.767 64.767 63.540 1.227 RESID 109 (S): H 8.968 8.968 8.422 0.546 RESID 110 (G): N 111.288 111.288 107.077 4.211 RESID 110 (G): C 169.468 169.468 172.481 -3.013 RESID 110 (G): CA 46.698 46.698 45.131 1.567 RESID 110 (G): H 7.829 7.829 7.730 0.099 RESID 111 (L): N 122.506 122.506 121.356 1.150 RESID 111 (L): HA 5.371 5.371 5.031 0.340 RESID 111 (L): C 175.948 175.948 175.557 0.391 RESID 111 (L): CA 54.276 54.276 54.085 0.191 RESID 111 (L): CB 45.775 45.775 44.510 1.265 RESID 111 (L): H 8.143 8.143 8.818 -0.675 RESID 112 (H): N 119.518 119.518 122.940 -3.422 RESID 112 (H): HA 6.095 6.095 5.850 0.245 RESID 112 (H): C 179.186 179.186 174.847 4.339 RESID 112 (H): CA 55.380 55.380 54.658 0.722 RESID 112 (H): CB 33.838 33.838 33.264 0.574 RESID 112 (H): H 9.764 9.764 9.143 0.621 RESID 113 (I): N 113.128 113.128 119.656 -6.528 RESID 113 (I): HA 4.459 4.459 4.881 -0.422 RESID 113 (I): C 176.666 176.666 174.028 2.638 RESID 113 (I): CA 64.437 64.437 59.900 4.537 RESID 113 (I): CB 42.736 42.736 40.818 1.918 RESID 113 (I): H 8.117 8.117 8.480 -0.363 RESID 114 (I): N 125.121 125.121 123.263 1.858 RESID 114 (I): HA 4.770 4.770 5.118 -0.348 RESID 114 (I): C 173.792 173.792 174.265 -0.473 RESID 114 (I): CA 61.984 61.984 59.731 2.253 RESID 114 (I): CB 43.683 43.683 42.145 1.538 RESID 114 (I): H 8.604 8.604 9.080 -0.476 RESID 115 (K): N 127.966 127.966 122.652 5.314 RESID 115 (K): HA 5.173 5.173 5.499 -0.326 RESID 115 (K): C 177.267 177.267 175.061 2.206 RESID 115 (K): CA 54.375 54.375 53.936 0.439 RESID 115 (K): CB 36.513 36.513 36.375 0.138 RESID 115 (K): H 9.075 9.075 9.019 0.056 RESID 116 (R): N 126.762 126.762 123.968 2.794 RESID 116 (R): HA 4.335 4.335 4.228 0.107 RESID 116 (R): C 176.109 176.109 175.936 0.173 RESID 116 (R): CA 58.823 58.823 56.897 1.926 RESID 116 (R): CB 31.857 31.857 31.158 0.699 RESID 116 (R): H 7.830 7.830 8.520 -0.690 RESID 117 (L): N 128.545 128.545 127.948 0.597 RESID 117 (L): HA 4.623 4.623 4.668 -0.045 RESID 117 (L): C 176.857 176.857 175.647 1.210 RESID 117 (L): CA 55.992 55.992 54.753 1.239 RESID 117 (L): CB 45.139 45.139 43.730 1.409 RESID 117 (L): H 8.534 8.534 8.881 -0.347 N HA C CA CB H RESID 6 (E): 3.815 -0.238 2.115 2.477 0.611 0.576 RESID 7 (K): 3.794 0.138 1.829 -0.271 2.933 -0.299 RESID 8 (L): 2.642 -0.371 2.338 0.273 -0.119 -0.624 RESID 9 (R): -1.735 1.171 2.368 2.018 2.575 -0.596 RESID 10 (A): -0.304 0.055 -0.950 0.374 1.940 -0.859 RESID 11 (A): -1.983 1.274 2.206 -0.104 2.794 0.555 RESID 12 (H): -1.185 0.713 -0.125 1.527 5.631 1.575 RESID 13 (L): 5.571 -1.086 -0.729 3.054 -0.619 -0.402 RESID 14 (L): -0.426 -0.725 0.990 0.305 0.688 -0.951 RESID 15 (V): 0.893 -0.065 2.070 1.758 -0.455 0.793 RESID 16 (K): 0.245 -0.222 0.768 3.111 2.825 0.625 RESID 17 (F): -3.073 0.309 -0.143 2.184 -0.051 0.634 RESID 18 (S): 2.815 -0.139 4.004 1.060 1.427 0.262 RESID 19 (G): ----- ----- 1.275 1.366 ----- ----- RESID 20 (S): 5.889 -0.060 -0.145 4.469 0.642 0.121 RESID 21 (R): 5.392 -0.070 0.731 1.857 -0.501 0.515 RESID 22 (N): 0.285 0.236 ----- -0.076 0.585 0.543 RESID 23 (P): ----- -0.287 1.220 1.778 -0.798 ----- RESID 24 (V): 11.567 -0.110 2.123 3.347 0.225 1.028 RESID 25 (S): 3.815 -0.525 3.113 3.594 -1.508 0.649 RESID 26 (R): 4.137 0.300 -0.924 0.829 0.788 -0.152 RESID 27 (R): 3.633 -0.453 0.493 0.559 2.532 -0.155 RESID 28 (T): 20.638 -0.213 1.246 0.376 -0.767 -0.645 RESID 29 (G): -1.814 ----- 0.996 0.595 ----- -1.054 RESID 30 (D): 1.282 -0.100 2.276 0.513 0.317 -0.098 RESID 31 (S): 0.380 -0.242 5.143 0.995 -1.715 1.137 RESID 32 (T): 4.885 0.070 2.978 0.948 0.927 -0.585 RESID 33 (A): 0.813 -0.550 1.297 2.698 2.295 -0.311 RESID 34 (D): -4.944 0.066 0.360 0.340 -0.655 0.671 RESID 35 (V): 2.232 -0.039 2.881 2.295 0.066 -0.157 RESID 36 (T): 2.349 -0.029 0.440 3.158 1.106 1.036 RESID 37 (Y): 2.706 -0.219 0.130 2.362 3.398 1.239 RESID 38 (E): -4.453 -0.377 1.834 1.944 1.060 0.962 RESID 39 (D): 0.624 0.013 1.508 0.866 0.592 -0.204 RESID 40 (A): 3.008 -0.278 0.523 1.176 1.186 0.138 RESID 41 (I): -0.455 -0.121 1.229 -0.633 -0.516 -0.275 RESID 42 (K): 0.886 0.125 2.472 0.755 1.474 -0.820 RESID 43 (E): 1.436 0.321 1.020 0.694 1.085 0.137 RESID 44 (L): 0.919 -0.021 0.994 0.748 2.059 0.421 RESID 45 (Q): 2.824 -0.178 1.136 1.841 0.356 0.725 RESID 46 (K): 2.348 -0.092 2.200 1.443 0.751 0.131 RESID 47 (W): -2.049 -0.314 0.800 3.074 -0.070 -0.470 RESID 48 (S): 1.430 0.070 1.269 2.333 ----- 0.574 RESID 49 (Q): -1.100 0.146 1.937 0.928 0.501 0.255 RESID 50 (R): 1.997 -0.261 0.177 1.501 1.622 -0.024 RESID 51 (I): 1.812 0.322 3.437 -0.237 2.776 -0.593 RESID 52 (A): 3.561 0.051 2.293 2.092 0.391 0.958 RESID 53 (S): -2.773 0.114 0.369 0.674 0.639 -0.314 RESID 54 (G): 1.336 ----- 0.601 1.619 ----- -0.366 RESID 55 (E): 1.335 -0.096 0.751 1.475 1.387 0.215 RESID 56 (V): 0.575 -0.035 0.806 0.053 0.490 -0.087 RESID 57 (S): 6.151 -0.128 0.678 1.792 1.127 0.401 RESID 58 (F): 0.404 -0.438 0.590 2.271 2.352 0.109 RESID 59 (E): -1.833 -0.301 1.466 1.262 0.932 0.566 RESID 60 (E): 3.751 -0.051 1.192 1.336 1.959 0.394 RESID 61 (A): 1.484 0.185 0.492 1.490 2.498 0.661 RESID 62 (A): -0.648 -0.376 0.939 1.439 -0.355 0.074 RESID 63 (S): 0.876 0.393 0.564 1.077 1.315 0.200 RESID 64 (Q): -0.751 -0.235 1.448 0.833 1.788 -0.077 RESID 65 (R): -1.513 -0.034 0.168 -2.557 1.598 -0.785 RESID 66 (S): -0.460 -0.473 1.915 1.297 2.292 0.842 RESID 67 (D): -2.487 0.409 -0.043 -0.485 2.054 0.789 RESID 68 (C): 8.326 -0.197 0.416 1.269 0.696 0.329 RESID 69 (G): 7.818 ----- 0.438 1.689 ----- -0.272 RESID 70 (S): 2.864 0.185 2.394 1.199 2.033 1.277 RESID 71 (Y): 7.482 -0.353 0.126 2.641 0.117 0.250 RESID 72 (A): 1.785 -0.343 0.905 0.729 1.132 -1.472 RESID 73 (S): 1.538 0.302 2.358 -1.125 0.543 -0.109 RESID 74 (G): 3.237 ----- 0.553 3.600 ----- 0.262 RESID 75 (G): 18.346 ----- 2.894 0.799 ----- -0.511 RESID 76 (D): -2.081 -0.063 2.807 2.376 -0.588 -0.723 RESID 77 (L): 5.727 -0.146 1.954 2.547 1.659 0.251 RESID 78 (G): 1.565 ----- -1.382 0.053 ----- 0.754 RESID 79 (F): -0.789 1.337 4.353 -0.259 3.535 0.662 RESID 80 (F): 1.888 0.241 1.167 0.116 1.473 0.344 RESID 81 (S): 0.851 -0.213 0.128 1.206 0.286 -0.450 RESID 82 (S): -1.610 0.015 0.418 -0.313 1.132 -0.902 RESID 83 (G): 7.814 ----- 1.943 1.673 ----- 1.589 RESID 84 (E): 0.087 -0.162 2.345 3.603 2.409 -0.338 RESID 85 (M): -1.104 0.038 1.209 -0.413 1.289 0.435 RESID 86 (M): -0.031 -0.267 1.524 4.506 1.331 0.247 RESID 87 (K): 2.724 0.417 -1.423 1.002 1.284 0.219 RESID 88 (P): ----- 0.166 2.185 1.202 0.773 ----- RESID 89 (F): -3.455 -0.447 0.442 -0.132 2.357 -0.685 RESID 90 (E): 1.985 -0.125 0.322 2.353 1.593 -0.596 RESID 91 (D): -1.520 -0.121 1.950 1.076 0.152 0.960 RESID 92 (A): 0.245 -0.051 1.537 1.039 1.708 -0.311 RESID 93 (V): 0.077 -0.194 0.487 2.167 1.465 0.253 RESID 94 (R): -1.424 -0.336 0.126 2.159 1.474 0.455 RESID 95 (A): -2.480 0.082 0.843 -0.173 1.054 -0.424 RESID 96 (L): 7.125 -0.125 3.480 1.959 1.581 0.164 RESID 97 (K): 0.130 -0.106 2.047 2.020 -0.662 -0.873 RESID 98 (I): -1.816 -0.631 1.612 2.942 1.337 -0.149 RESID 99 (G): 1.924 ----- 0.400 1.706 ----- 0.239 RESID 100 (D): -0.454 -0.027 0.213 0.949 1.400 -0.601 RESID 101 (I): -1.900 0.431 2.202 0.420 0.471 -0.147 RESID 102 (S): 2.190 -0.224 -0.916 2.316 1.183 0.659 RESID 103 (P): ----- 0.321 -0.193 0.573 0.941 ----- RESID 104 (I): 1.143 0.045 1.544 3.305 1.006 -0.011 RESID 105 (V): 1.923 0.004 0.394 0.598 3.858 0.346 RESID 106 (Q): 0.033 0.718 0.784 -0.561 2.316 0.070 RESID 107 (T): -3.198 0.382 2.819 1.509 3.570 0.335 RESID 108 (D): -0.114 0.193 1.945 1.003 1.712 0.271 RESID 109 (S): -0.963 0.325 2.542 2.759 1.227 0.546 RESID 110 (G): 4.211 ----- -3.013 1.567 ----- 0.099 RESID 111 (L): 1.150 0.340 0.391 0.191 1.265 -0.675 RESID 112 (H): -3.422 0.245 4.339 0.722 0.574 0.621 RESID 113 (I): -6.528 -0.422 2.638 4.537 1.918 -0.363 RESID 114 (I): 1.858 -0.348 -0.473 2.253 1.538 -0.476 RESID 115 (K): 5.314 -0.326 2.206 0.439 0.138 0.056 RESID 116 (R): 2.794 0.107 0.173 1.926 0.699 -0.690 RESID 117 (L): 0.597 -0.045 1.210 1.239 1.409 -0.347 DATA CS_STAT_INFO N RMS: 4.147 ppm Count: 109 Average Difference: -1.517 +/- 3.878 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 103 Average Difference: 0.024 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.763 ppm Count: 112 Average Difference: -1.220 +/- 1.278 ppm DATA CS_STAT_INFO CA RMS: 1.818 ppm Count: 113 Average Difference: -1.351 +/- 1.222 ppm DATA CS_STAT_INFO CB RMS: 1.646 ppm Count: 102 Average Difference: -1.158 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 109 Average Difference: -0.093 +/- 0.600 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (S): N 117.478 117.478 116.047 1.431 RESID 5 (S): HA 4.393 4.393 4.411 -0.018 RESID 5 (S): C 175.466 175.466 174.839 0.627 RESID 5 (S): CA 59.622 59.622 60.026 -0.404 RESID 5 (S): CB 64.896 64.896 63.182 1.714 RESID 5 (S): H 8.317 8.317 8.371 -0.054 RESID 6 (E): N 123.783 123.783 120.413 3.370 RESID 6 (E): HA 4.278 4.278 4.391 -0.113 RESID 6 (E): C 177.189 177.189 175.639 1.550 RESID 6 (E): CA 57.791 57.791 56.088 1.703 RESID 6 (E): CB 31.568 31.568 30.403 1.165 RESID 6 (E): H 8.359 8.359 7.985 0.374 RESID 7 (K): N 122.875 122.875 118.447 4.428 RESID 7 (K): HA 4.514 4.514 4.180 0.334 RESID 7 (K): C 176.557 176.557 174.911 1.646 RESID 7 (K): CA 56.826 56.826 57.199 -0.373 RESID 7 (K): CB 35.393 35.393 31.760 3.633 RESID 7 (K): H 8.193 8.193 8.492 -0.299 RESID 8 (L): N 123.258 123.258 123.309 -0.051 RESID 8 (L): HA 4.394 4.394 4.841 -0.447 RESID 8 (L): C 175.699 175.699 173.627 2.072 RESID 8 (L): CA 54.542 54.542 53.860 0.682 RESID 8 (L): CB 46.512 46.512 46.985 -0.473 RESID 8 (L): H 8.265 8.265 8.990 -0.725 RESID 9 (R): N 117.197 117.197 118.763 -1.566 RESID 9 (R): HA 4.604 4.604 3.481 1.123 RESID 9 (R): C 175.633 175.633 173.411 2.222 RESID 9 (R): CA 57.175 57.175 55.085 2.090 RESID 9 (R): CB 35.420 35.420 32.877 2.543 RESID 9 (R): H 7.759 7.759 8.179 -0.420 RESID 10 (A): N 126.954 126.954 127.158 -0.204 RESID 10 (A): HA 5.140 5.140 5.068 0.072 RESID 10 (A): C 174.004 174.004 174.641 -0.637 RESID 10 (A): CA 51.867 51.867 51.490 0.376 RESID 10 (A): CB 25.007 25.007 22.928 2.079 RESID 10 (A): H 7.637 7.637 8.561 -0.924 RESID 11 (A): N 122.081 122.081 123.882 -1.801 RESID 11 (A): HA 5.790 5.790 4.531 1.259 RESID 11 (A): C 177.446 177.446 175.457 1.989 RESID 11 (A): CA 50.276 50.276 50.254 0.022 RESID 11 (A): CB 23.621 23.621 20.899 2.722 RESID 11 (A): H 8.991 8.991 8.412 0.579 RESID 12 (H): N 118.002 118.002 118.282 -0.280 RESID 12 (H): HA 6.129 6.129 5.776 0.353 RESID 12 (H): C 172.689 172.689 172.881 -0.192 RESID 12 (H): CA 55.096 55.096 53.504 1.592 RESID 12 (H): CB 38.732 38.732 33.270 5.462 RESID 12 (H): H 9.489 9.489 7.867 1.622 RESID 13 (L): N 126.276 126.276 120.845 5.431 RESID 13 (L): HA 3.906 3.906 4.922 -1.016 RESID 13 (L): C 174.163 174.163 174.680 -0.517 RESID 13 (L): CA 56.703 56.703 53.487 3.216 RESID 13 (L): CB 45.567 45.567 46.377 -0.810 RESID 13 (L): H 8.866 8.866 9.007 -0.141 RESID 14 (L): N 127.134 127.134 127.537 -0.403 RESID 14 (L): HA 4.738 4.738 5.382 -0.644 RESID 14 (L): C 175.626 175.626 174.598 1.028 RESID 14 (L): CA 53.603 53.603 53.437 0.166 RESID 14 (L): CB 45.695 45.695 45.246 0.449 RESID 14 (L): H 7.762 7.762 8.207 -0.445 RESID 15 (V): N 129.450 129.450 128.008 1.442 RESID 15 (V): HA 4.410 4.410 4.445 -0.035 RESID 15 (V): C 177.055 177.055 175.016 2.039 RESID 15 (V): CA 62.841 62.841 60.333 2.508 RESID 15 (V): CB 34.389 34.389 34.504 -0.115 RESID 15 (V): H 9.667 9.667 8.689 0.978 RESID 16 (K): N 127.188 127.188 126.875 0.313 RESID 16 (K): HA 4.482 4.482 4.626 -0.144 RESID 16 (K): C 176.034 176.034 174.792 1.242 RESID 16 (K): CA 58.166 58.166 55.078 3.088 RESID 16 (K): CB 37.794 37.794 34.457 3.337 RESID 16 (K): H 9.138 9.138 8.551 0.587 RESID 17 (F): N 117.138 117.138 119.767 -2.629 RESID 17 (F): HA 5.254 5.254 4.835 0.419 RESID 17 (F): C 176.588 176.588 175.961 0.627 RESID 17 (F): CA 57.588 57.588 55.373 2.215 RESID 17 (F): CB 40.359 40.359 39.982 0.377 RESID 17 (F): H 8.617 8.617 7.830 0.787 RESID 18 (S): N 120.047 120.047 116.836 3.211 RESID 18 (S): HA 4.019 4.019 4.126 -0.107 RESID 18 (S): C 180.099 180.099 175.616 4.483 RESID 18 (S): CA 62.865 62.865 62.169 0.696 RESID 18 (S): CB 64.300 64.300 63.410 0.890 RESID 18 (S): H 9.437 9.437 9.078 0.359 RESID 19 (G): C 175.458 175.458 174.563 0.895 RESID 19 (G): CA 45.782 45.782 44.691 1.091 RESID 20 (S): N 120.550 120.550 115.164 5.386 RESID 20 (S): HA 3.839 3.839 3.989 -0.150 RESID 20 (S): C 174.702 174.702 175.154 -0.452 RESID 20 (S): CA 62.099 62.099 57.606 4.493 RESID 20 (S): CB 65.081 65.081 64.609 0.472 RESID 20 (S): H 7.236 7.236 7.237 -0.001 RESID 21 (R): N 123.998 123.998 118.816 5.182 RESID 21 (R): HA 4.063 4.063 4.034 0.029 RESID 21 (R): C 177.005 177.005 176.498 0.507 RESID 21 (R): CA 59.595 59.595 58.372 1.223 RESID 21 (R): CB 30.106 30.106 30.633 -0.527 RESID 21 (R): H 8.544 8.544 8.335 0.209 RESID 22 (N): N 116.403 116.403 113.718 2.685 RESID 22 (N): HA 5.264 5.264 5.047 0.217 RESID 22 (N): CA 50.820 50.820 50.646 0.174 RESID 22 (N): CB 40.496 40.496 39.751 0.745 RESID 22 (N): H 8.412 8.412 7.589 0.823 RESID 23 (P): HA 4.338 4.338 4.601 -0.263 RESID 23 (P): C 176.381 176.381 175.384 0.997 RESID 23 (P): CA 64.564 64.564 62.593 1.972 RESID 23 (P): CB 29.310 29.310 30.144 -0.834 RESID 24 (V): N 126.905 126.905 117.927 8.978 RESID 24 (V): HA 4.348 4.348 4.298 0.050 RESID 24 (V): C 176.393 176.393 174.091 2.302 RESID 24 (V): CA 62.839 62.839 59.788 3.051 RESID 24 (V): CB 35.986 35.986 35.924 0.062 RESID 24 (V): H 8.810 8.810 7.817 0.993 RESID 25 (S): N 121.164 121.164 117.089 4.075 RESID 25 (S): HA 4.296 4.296 4.746 -0.450 RESID 25 (S): C 178.264 178.264 175.057 3.207 RESID 25 (S): CA 59.682 59.682 55.888 3.794 RESID 25 (S): CB 64.553 64.553 65.526 -0.973 RESID 25 (S): H 8.657 8.657 7.922 0.735 RESID 26 (R): N 129.578 129.578 124.994 4.584 RESID 26 (R): HA 4.344 4.344 3.992 0.352 RESID 26 (R): C 176.541 176.541 177.385 -0.844 RESID 26 (R): CA 57.260 57.260 56.457 0.803 RESID 26 (R): CB 29.882 29.882 28.962 0.920 RESID 26 (R): H 8.837 8.837 8.924 -0.087 RESID 27 (R): N 119.514 119.514 115.660 3.854 RESID 27 (R): HA 3.790 3.790 4.235 -0.445 RESID 27 (R): C 177.905 177.905 177.428 0.477 RESID 27 (R): CA 58.816 58.816 58.290 0.526 RESID 27 (R): CB 33.064 33.064 30.641 2.423 RESID 27 (R): H 7.439 7.439 7.706 -0.267 RESID 28 (T): N 127.221 127.221 106.382 20.839 RESID 28 (T): HA 4.258 4.258 4.471 -0.213 RESID 28 (T): C 177.078 177.078 175.695 1.383 RESID 28 (T): CA 62.291 62.291 61.984 0.307 RESID 28 (T): CB 71.224 71.224 72.050 -0.826 RESID 28 (T): H 7.088 7.088 7.669 -0.581 RESID 29 (G): N 110.483 110.483 111.243 -0.760 RESID 29 (G): C 174.471 174.471 173.973 0.498 RESID 29 (G): CA 46.469 46.469 45.903 0.566 RESID 29 (G): H 7.678 7.678 8.685 -1.007 RESID 30 (D): N 120.302 120.302 120.521 -0.219 RESID 30 (D): HA 4.763 4.763 4.863 -0.100 RESID 30 (D): C 177.147 177.147 175.641 1.506 RESID 30 (D): CA 54.763 54.763 54.613 0.150 RESID 30 (D): CB 42.950 42.950 42.778 0.172 RESID 30 (D): H 8.128 8.128 8.368 -0.240 RESID 31 (S): N 113.726 113.726 112.103 1.623 RESID 31 (S): HA 4.629 4.629 4.919 -0.290 RESID 31 (S): C 178.127 178.127 173.056 5.071 RESID 31 (S): CA 58.869 58.869 57.458 1.411 RESID 31 (S): CB 64.796 64.796 65.797 -1.001 RESID 31 (S): H 8.633 8.633 7.733 0.900 RESID 32 (T): N 120.655 120.655 115.308 5.347 RESID 32 (T): HA 4.589 4.589 4.520 0.069 RESID 32 (T): C 176.368 176.368 173.141 3.227 RESID 32 (T): CA 62.892 62.892 62.786 0.106 RESID 32 (T): CB 69.624 69.624 68.944 0.680 RESID 32 (T): H 8.397 8.397 8.701 -0.304 RESID 33 (A): N 124.923 124.923 125.140 -0.217 RESID 33 (A): HA 3.795 3.795 4.415 -0.620 RESID 33 (A): C 177.708 177.708 177.114 0.594 RESID 33 (A): CA 55.828 55.828 52.132 3.696 RESID 33 (A): CB 19.849 19.849 17.887 1.962 RESID 33 (A): H 8.251 8.251 8.610 -0.359 RESID 34 (D): N 114.016 114.016 118.926 -4.910 RESID 34 (D): HA 4.731 4.731 4.666 0.065 RESID 34 (D): C 176.973 176.973 175.998 0.975 RESID 34 (D): CA 54.581 54.581 54.262 0.319 RESID 34 (D): CB 41.900 41.900 42.335 -0.435 RESID 34 (D): H 8.398 8.398 8.061 0.337 RESID 35 (V): N 123.637 123.637 121.129 2.508 RESID 35 (V): HA 4.260 4.260 4.407 -0.147 RESID 35 (V): C 177.725 177.725 174.962 2.763 RESID 35 (V): CA 63.492 63.492 60.831 2.661 RESID 35 (V): CB 33.757 33.757 33.167 0.590 RESID 35 (V): H 7.323 7.323 7.393 -0.070 RESID 36 (T): N 121.552 121.552 118.903 2.649 RESID 36 (T): HA 4.642 4.642 4.742 -0.100 RESID 36 (T): C 176.268 176.268 175.114 1.154 RESID 36 (T): CA 62.597 62.597 59.751 2.846 RESID 36 (T): CB 72.388 72.388 70.629 1.759 RESID 36 (T): H 9.078 9.078 8.138 0.940 RESID 37 (Y): N 122.486 122.486 119.579 2.907 RESID 37 (Y): HA 3.434 3.434 3.747 -0.313 RESID 37 (Y): C 177.216 177.216 177.186 0.030 RESID 37 (Y): CA 63.041 63.041 60.661 2.380 RESID 37 (Y): CB 39.494 39.494 36.630 2.864 RESID 37 (Y): H 9.247 9.247 8.566 0.681 RESID 38 (E): N 116.626 116.626 120.044 -3.418 RESID 38 (E): HA 3.679 3.679 3.547 0.132 RESID 38 (E): C 180.453 180.453 178.924 1.529 RESID 38 (E): CA 61.445 61.445 59.551 1.894 RESID 38 (E): CB 30.159 30.159 28.796 1.363 RESID 38 (E): H 8.782 8.782 7.896 0.886 RESID 39 (D): N 120.670 120.670 119.930 0.740 RESID 39 (D): HA 4.372 4.372 4.303 0.069 RESID 39 (D): C 180.015 180.015 178.441 1.574 RESID 39 (D): CA 58.219 58.219 57.199 1.020 RESID 39 (D): CB 41.234 41.234 40.518 0.716 RESID 39 (D): H 7.916 7.916 8.027 -0.111 RESID 40 (A): N 126.126 126.126 122.982 3.144 RESID 40 (A): HA 3.840 3.840 4.090 -0.250 RESID 40 (A): C 179.923 179.923 179.329 0.594 RESID 40 (A): CA 56.345 56.345 55.177 1.168 RESID 40 (A): CB 19.853 19.853 18.646 1.207 RESID 40 (A): H 8.318 8.318 8.052 0.266 RESID 41 (I): N 118.850 118.850 119.248 -0.398 RESID 41 (I): HA 3.468 3.468 3.566 -0.098 RESID 41 (I): C 179.106 179.106 177.824 1.282 RESID 41 (I): CA 64.379 64.379 65.235 -0.856 RESID 41 (I): CB 37.291 37.291 37.808 -0.517 RESID 41 (I): H 8.151 8.151 8.145 0.006 RESID 42 (K): N 120.585 120.585 119.179 1.406 RESID 42 (K): HA 3.984 3.984 3.837 0.147 RESID 42 (K): C 180.883 180.883 178.488 2.395 RESID 42 (K): CA 60.885 60.885 59.940 0.945 RESID 42 (K): CB 33.541 33.541 32.111 1.429 RESID 42 (K): H 7.519 7.519 8.296 -0.777 RESID 43 (E): N 121.167 121.167 119.782 1.385 RESID 43 (E): HA 4.316 4.316 3.954 0.362 RESID 43 (E): C 179.969 179.969 178.820 1.149 RESID 43 (E): CA 60.006 60.006 59.190 0.816 RESID 43 (E): CB 30.741 30.741 29.404 1.337 RESID 43 (E): H 7.911 7.911 7.597 0.314 RESID 44 (L): N 121.081 121.081 120.991 0.090 RESID 44 (L): HA 4.191 4.191 4.312 -0.121 RESID 44 (L): C 180.778 180.778 179.531 1.247 RESID 44 (L): CA 58.933 58.933 58.428 0.504 RESID 44 (L): CB 42.885 42.885 41.545 1.340 RESID 44 (L): H 8.424 8.424 7.848 0.576 RESID 45 (Q): N 121.129 121.129 118.092 3.037 RESID 45 (Q): HA 4.029 4.029 4.135 -0.106 RESID 45 (Q): C 179.911 179.911 178.807 1.104 RESID 45 (Q): CA 60.359 60.359 58.460 1.899 RESID 45 (Q): CB 29.022 29.022 28.203 0.818 RESID 45 (Q): H 8.971 8.971 8.668 0.303 RESID 46 (K): N 121.830 121.830 120.605 1.225 RESID 46 (K): HA 4.007 4.007 4.029 -0.022 RESID 46 (K): C 180.898 180.898 178.579 2.319 RESID 46 (K): CA 60.644 60.644 59.207 1.437 RESID 46 (K): CB 32.464 32.464 32.124 0.340 RESID 46 (K): H 7.769 7.769 7.540 0.229 RESID 47 (W): N 119.737 119.737 121.719 -1.982 RESID 47 (W): HA 3.956 3.956 4.180 -0.224 RESID 47 (W): C 179.173 179.173 178.437 0.736 RESID 47 (W): CA 63.046 63.046 60.027 3.019 RESID 47 (W): CB 29.615 29.615 29.520 0.095 RESID 47 (W): H 8.002 8.002 8.141 -0.139 RESID 48 (S): N 114.940 114.940 113.267 1.673 RESID 48 (S): HA 4.072 4.072 3.986 0.086 RESID 48 (S): C 178.249 178.249 176.970 1.279 RESID 48 (S): CA 63.707 63.707 61.447 2.260 RESID 48 (S): H 8.901 8.901 8.898 0.003 RESID 49 (Q): N 121.411 121.411 122.505 -1.094 RESID 49 (Q): HA 4.197 4.197 4.046 0.151 RESID 49 (Q): C 179.809 179.809 178.007 1.802 RESID 49 (Q): CA 59.859 59.859 58.848 1.011 RESID 49 (Q): CB 29.193 29.193 28.710 0.482 RESID 49 (Q): H 7.950 7.950 7.514 0.436 RESID 50 (R): N 121.809 121.809 120.136 1.673 RESID 50 (R): HA 4.051 4.051 4.296 -0.245 RESID 50 (R): C 179.464 179.464 179.311 0.153 RESID 50 (R): CA 61.047 61.047 59.680 1.367 RESID 50 (R): CB 31.993 31.993 30.434 1.559 RESID 50 (R): H 7.834 7.834 8.256 -0.422 RESID 51 (I): N 120.569 120.569 118.362 2.207 RESID 51 (I): HA 4.488 4.488 4.210 0.278 RESID 51 (I): C 181.848 181.848 178.058 3.790 RESID 51 (I): CA 64.563 64.563 64.623 -0.060 RESID 51 (I): CB 40.693 40.693 37.931 2.762 RESID 51 (I): H 8.127 8.127 8.722 -0.595 RESID 52 (A): N 124.538 124.538 121.267 3.271 RESID 52 (A): HA 4.209 4.209 4.162 0.047 RESID 52 (A): C 181.120 181.120 178.481 2.639 RESID 52 (A): CA 56.419 56.419 53.954 2.465 RESID 52 (A): CB 19.416 19.416 19.188 0.228 RESID 52 (A): H 8.526 8.526 7.530 0.996 RESID 53 (S): N 111.097 111.097 113.689 -2.592 RESID 53 (S): HA 4.428 4.428 4.285 0.143 RESID 53 (S): C 176.608 176.608 176.292 0.316 RESID 53 (S): CA 60.248 60.248 59.687 0.561 RESID 53 (S): CB 65.098 65.098 64.722 0.376 RESID 53 (S): H 8.124 8.124 8.166 -0.042 RESID 54 (G): N 110.581 110.581 109.143 1.438 RESID 54 (G): C 175.699 175.699 174.979 0.720 RESID 54 (G): CA 46.431 46.431 44.829 1.602 RESID 54 (G): H 7.904 7.904 8.298 -0.394 RESID 55 (E): N 122.231 122.231 120.383 1.848 RESID 55 (E): HA 4.003 4.003 4.135 -0.132 RESID 55 (E): C 177.647 177.647 176.854 0.793 RESID 55 (E): CA 60.088 60.088 58.597 1.491 RESID 55 (E): CB 31.623 31.623 30.240 1.383 RESID 55 (E): H 8.204 8.204 7.938 0.266 RESID 56 (V): N 111.615 111.615 112.141 -0.526 RESID 56 (V): HA 4.579 4.579 4.582 -0.003 RESID 56 (V): C 175.225 175.225 174.501 0.724 RESID 56 (V): CA 59.684 59.684 59.739 -0.055 RESID 56 (V): CB 36.533 36.533 35.813 0.720 RESID 56 (V): H 7.274 7.274 7.493 -0.219 RESID 57 (S): N 119.532 119.532 113.710 5.822 RESID 57 (S): HA 4.692 4.692 4.767 -0.075 RESID 57 (S): C 176.092 176.092 175.386 0.706 RESID 57 (S): CA 58.189 58.189 56.448 1.741 RESID 57 (S): CB 66.447 66.447 65.467 0.980 RESID 57 (S): H 8.637 8.637 8.173 0.464 RESID 58 (F): N 123.609 123.609 122.493 1.116 RESID 58 (F): HA 3.654 3.654 4.120 -0.466 RESID 58 (F): C 177.469 177.469 176.632 0.837 RESID 58 (F): CA 63.857 63.857 62.046 1.811 RESID 58 (F): CB 40.966 40.966 39.099 1.867 RESID 58 (F): H 9.326 9.326 9.070 0.256 RESID 59 (E): N 116.994 116.994 118.823 -1.829 RESID 59 (E): HA 4.205 4.205 4.215 -0.010 RESID 59 (E): C 180.852 180.852 179.138 1.714 RESID 59 (E): CA 61.367 61.367 60.175 1.192 RESID 59 (E): CB 29.830 29.830 28.661 1.169 RESID 59 (E): H 9.464 9.464 8.579 0.885 RESID 60 (E): N 122.452 122.452 118.950 3.502 RESID 60 (E): HA 4.023 4.023 4.003 0.020 RESID 60 (E): C 179.899 179.899 178.728 1.171 RESID 60 (E): CA 60.013 60.013 59.041 0.973 RESID 60 (E): CB 31.185 31.185 29.130 2.055 RESID 60 (E): H 7.978 7.978 7.661 0.317 RESID 61 (A): N 123.053 123.053 121.107 1.946 RESID 61 (A): HA 3.581 3.581 3.302 0.279 RESID 61 (A): C 179.854 179.854 179.323 0.531 RESID 61 (A): CA 55.881 55.881 54.247 1.634 RESID 61 (A): CB 20.060 20.060 17.405 2.655 RESID 61 (A): H 8.157 8.157 7.351 0.806 RESID 62 (A): N 120.029 120.029 120.600 -0.571 RESID 62 (A): HA 3.552 3.552 3.965 -0.413 RESID 62 (A): C 181.080 181.080 180.077 1.003 RESID 62 (A): CA 56.418 56.418 54.917 1.501 RESID 62 (A): CB 18.042 18.042 18.468 -0.426 RESID 62 (A): H 8.540 8.540 8.553 -0.013 RESID 63 (S): N 113.010 113.010 112.369 0.641 RESID 63 (S): HA 4.766 4.766 4.363 0.403 RESID 63 (S): C 176.299 176.299 175.754 0.545 RESID 63 (S): CA 62.414 62.414 61.410 1.004 RESID 63 (S): CB 64.687 64.687 63.449 1.238 RESID 63 (S): H 8.013 8.013 7.797 0.216 RESID 64 (Q): N 115.830 115.830 117.264 -1.434 RESID 64 (Q): HA 4.130 4.130 4.268 -0.138 RESID 64 (Q): C 178.579 178.579 177.258 1.321 RESID 64 (Q): CA 58.366 58.366 57.951 0.415 RESID 64 (Q): CB 31.376 31.376 29.388 1.988 RESID 64 (Q): H 7.496 7.496 7.487 0.009 RESID 65 (R): N 115.716 115.716 117.042 -1.326 RESID 65 (R): HA 4.461 4.461 4.495 -0.034 RESID 65 (R): C 176.601 176.601 176.679 -0.078 RESID 65 (R): CA 52.631 52.631 55.365 -2.734 RESID 65 (R): CB 32.656 32.656 30.994 1.662 RESID 65 (R): H 7.693 7.693 8.291 -0.598 RESID 66 (S): N 114.680 114.680 115.454 -0.774 RESID 66 (S): HA 4.222 4.222 4.532 -0.310 RESID 66 (S): C 177.034 177.034 175.018 2.016 RESID 66 (S): CA 59.677 59.677 59.328 0.349 RESID 66 (S): CB 65.786 65.786 63.580 2.206 RESID 66 (S): H 8.528 8.528 7.606 0.922 RESID 67 (D): N 123.612 123.612 127.489 -3.877 RESID 67 (D): HA 4.899 4.899 4.438 0.461 RESID 67 (D): C 176.674 176.674 176.416 0.258 RESID 67 (D): CA 55.991 55.991 55.955 0.036 RESID 67 (D): CB 43.657 43.657 41.394 2.263 RESID 67 (D): H 9.645 9.645 8.743 0.902 RESID 68 (C): N 124.716 124.716 119.107 5.609 RESID 68 (C): HA 4.445 4.445 4.587 -0.142 RESID 68 (C): C 177.747 177.747 176.963 0.784 RESID 68 (C): CA 60.118 60.118 59.136 0.982 RESID 68 (C): CB 30.459 30.459 29.615 0.844 RESID 68 (C): H 7.903 7.903 7.397 0.506 RESID 69 (G): N 118.503 118.503 113.128 5.375 RESID 69 (G): C 175.872 175.872 175.423 0.449 RESID 69 (G): CA 48.942 48.942 47.670 1.272 RESID 69 (G): H 8.811 8.811 9.026 -0.215 RESID 70 (S): N 120.316 120.316 117.601 2.715 RESID 70 (S): HA 4.245 4.245 4.140 0.105 RESID 70 (S): C 178.404 178.404 176.116 2.288 RESID 70 (S): CA 61.611 61.611 60.368 1.242 RESID 70 (S): CB 64.297 64.297 62.761 1.536 RESID 70 (S): H 9.556 9.556 7.927 1.629 RESID 71 (Y): N 129.376 129.376 121.220 8.156 RESID 71 (Y): HA 4.031 4.031 4.265 -0.234 RESID 71 (Y): C 177.613 177.613 177.066 0.547 RESID 71 (Y): CA 62.392 62.392 59.371 3.021 RESID 71 (Y): CB 36.797 36.797 37.085 -0.288 RESID 71 (Y): H 8.584 8.584 8.440 0.144 RESID 72 (A): N 122.673 122.673 121.656 1.017 RESID 72 (A): HA 3.645 3.645 3.894 -0.249 RESID 72 (A): C 179.011 179.011 177.762 1.249 RESID 72 (A): CA 54.290 54.290 53.587 0.703 RESID 72 (A): CB 19.121 19.121 18.079 1.042 RESID 72 (A): H 5.645 5.645 7.161 -1.516 RESID 73 (S): N 114.496 114.496 112.330 2.166 RESID 73 (S): HA 4.782 4.782 4.476 0.306 RESID 73 (S): C 177.320 177.320 175.366 1.954 RESID 73 (S): CA 57.287 57.287 57.792 -0.505 RESID 73 (S): CB 64.538 64.538 64.201 0.337 RESID 73 (S): H 7.654 7.654 7.485 0.169 RESID 74 (G): N 112.182 112.182 110.932 1.250 RESID 74 (G): C 174.379 174.379 174.424 -0.045 RESID 74 (G): CA 48.434 48.434 44.713 3.721 RESID 74 (G): H 7.933 7.933 7.661 0.272 RESID 75 (G): N 126.463 126.463 109.018 17.445 RESID 75 (G): C 175.121 175.121 172.459 2.662 RESID 75 (G): CA 46.072 46.072 45.623 0.449 RESID 75 (G): H 7.994 7.994 8.446 -0.452 RESID 76 (D): N 118.815 118.815 120.420 -1.605 RESID 76 (D): HA 4.414 4.414 4.475 -0.061 RESID 76 (D): C 177.362 177.362 175.033 2.329 RESID 76 (D): CA 56.123 56.123 53.749 2.374 RESID 76 (D): CB 42.451 42.451 42.569 -0.118 RESID 76 (D): H 6.956 6.956 7.510 -0.554 RESID 77 (L): N 128.720 128.720 123.363 5.357 RESID 77 (L): HA 4.355 4.355 4.674 -0.319 RESID 77 (L): C 179.412 179.412 177.237 2.175 RESID 77 (L): CA 56.134 56.134 53.506 2.628 RESID 77 (L): CB 44.842 44.842 43.616 1.226 RESID 77 (L): H 8.694 8.694 8.435 0.259 RESID 78 (G): N 109.695 109.695 108.072 1.623 RESID 78 (G): C 173.473 173.473 174.778 -1.305 RESID 78 (G): CA 45.346 45.346 45.035 0.311 RESID 78 (G): H 8.682 8.682 7.542 1.140 RESID 79 (F): N 115.646 115.646 115.036 0.610 RESID 79 (F): HA 5.219 5.219 3.978 1.241 RESID 79 (F): C 178.904 178.904 175.069 3.835 RESID 79 (F): CA 59.456 59.456 59.258 0.198 RESID 79 (F): CB 41.817 41.817 38.073 3.744 RESID 79 (F): H 8.203 8.203 7.293 0.910 RESID 80 (F): N 119.508 119.508 117.564 1.944 RESID 80 (F): HA 5.137 5.137 4.967 0.170 RESID 80 (F): C 174.331 174.331 173.479 0.852 RESID 80 (F): CA 56.896 56.896 55.925 0.971 RESID 80 (F): CB 42.463 42.463 41.107 1.356 RESID 80 (F): H 9.112 9.112 8.742 0.370 RESID 81 (S): N 116.578 116.578 115.855 0.723 RESID 81 (S): HA 4.957 4.957 5.023 -0.066 RESID 81 (S): C 176.191 176.191 175.871 0.320 RESID 81 (S): CA 58.065 58.065 57.417 0.648 RESID 81 (S): CB 66.514 66.514 64.520 1.994 RESID 81 (S): H 8.930 8.930 8.509 0.421 RESID 82 (S): N 118.715 118.715 121.752 -3.037 RESID 82 (S): HA 4.420 4.420 4.419 0.001 RESID 82 (S): C 176.946 176.946 176.506 0.440 RESID 82 (S): CA 60.988 60.988 61.187 -0.199 RESID 82 (S): CB 64.242 64.242 62.832 1.410 RESID 82 (S): H 8.751 8.751 8.990 -0.239 RESID 83 (G): N 117.069 117.069 109.855 7.214 RESID 83 (G): C 175.628 175.628 173.671 1.957 RESID 83 (G): CA 46.632 46.632 45.308 1.324 RESID 83 (G): H 10.009 10.009 8.554 1.455 RESID 84 (E): N 120.322 120.322 120.949 -0.627 RESID 84 (E): HA 4.231 4.231 4.451 -0.220 RESID 84 (E): C 178.456 178.456 176.829 1.627 RESID 84 (E): CA 59.727 59.727 56.449 3.278 RESID 84 (E): CB 32.721 32.721 30.453 2.268 RESID 84 (E): H 7.812 7.812 8.361 -0.549 RESID 85 (M): N 117.156 117.156 117.011 0.145 RESID 85 (M): HA 4.569 4.569 4.637 -0.068 RESID 85 (M): C 176.991 176.991 175.843 1.148 RESID 85 (M): CA 53.174 53.174 54.344 -1.170 RESID 85 (M): CB 34.386 34.386 33.415 0.971 RESID 85 (M): H 8.601 8.601 7.407 1.194 RESID 86 (M): N 119.413 119.413 119.072 0.341 RESID 86 (M): HA 4.273 4.273 4.291 -0.018 RESID 86 (M): C 178.979 178.979 177.402 1.577 RESID 86 (M): CA 58.320 58.320 56.109 2.211 RESID 86 (M): CB 34.339 34.339 32.725 1.614 RESID 86 (M): H 8.413 8.413 8.313 0.100 RESID 87 (K): N 126.834 126.834 122.950 3.884 RESID 87 (K): HA 4.740 4.740 4.098 0.642 RESID 87 (K): C 175.267 175.267 176.802 -1.535 RESID 87 (K): CA 62.461 62.461 61.345 1.116 RESID 87 (K): CB 31.435 31.435 30.562 0.873 RESID 87 (K): H 9.099 9.099 8.832 0.267 RESID 88 (P): HA 4.465 4.465 4.352 0.113 RESID 88 (P): C 180.671 180.671 178.580 2.091 RESID 88 (P): CA 66.743 66.743 65.426 1.317 RESID 88 (P): CB 32.256 32.256 31.672 0.584 RESID 89 (F): N 116.583 116.583 119.591 -3.008 RESID 89 (F): HA 3.647 3.647 4.169 -0.522 RESID 89 (F): C 177.086 177.086 177.044 0.042 RESID 89 (F): CA 61.484 61.484 60.689 0.795 RESID 89 (F): CB 41.510 41.510 39.437 2.073 RESID 89 (F): H 7.102 7.102 7.879 -0.777 RESID 90 (E): N 120.506 120.506 119.672 0.834 RESID 90 (E): HA 3.724 3.724 3.699 0.025 RESID 90 (E): C 179.102 179.102 178.347 0.755 RESID 90 (E): CA 61.857 61.857 59.558 2.299 RESID 90 (E): CB 30.784 30.784 29.192 1.592 RESID 90 (E): H 8.126 8.126 8.826 -0.700 RESID 91 (D): N 118.355 118.355 118.952 -0.597 RESID 91 (D): HA 4.235 4.235 4.373 -0.138 RESID 91 (D): C 180.067 180.067 177.779 2.288 RESID 91 (D): CA 58.304 58.304 57.058 1.246 RESID 91 (D): CB 41.026 41.026 40.735 0.291 RESID 91 (D): H 9.121 9.121 8.165 0.956 RESID 92 (A): N 121.718 121.718 121.350 0.368 RESID 92 (A): HA 4.072 4.072 4.168 -0.096 RESID 92 (A): C 181.131 181.131 179.430 1.701 RESID 92 (A): CA 55.845 55.845 54.613 1.232 RESID 92 (A): CB 20.099 20.099 18.538 1.561 RESID 92 (A): H 7.154 7.154 7.336 -0.182 RESID 93 (V): N 117.315 117.315 118.118 -0.803 RESID 93 (V): HA 3.415 3.415 3.539 -0.124 RESID 93 (V): C 178.908 178.908 178.184 0.724 RESID 93 (V): CA 67.754 67.754 65.693 2.061 RESID 93 (V): CB 32.349 32.349 30.866 1.483 RESID 93 (V): H 7.797 7.797 7.342 0.455 RESID 94 (R): N 116.826 116.826 117.514 -0.688 RESID 94 (R): HA 3.854 3.854 4.064 -0.210 RESID 94 (R): C 177.858 177.858 177.602 0.256 RESID 94 (R): CA 60.466 60.466 58.671 1.795 RESID 94 (R): CB 31.088 31.088 29.274 1.814 RESID 94 (R): H 8.154 8.154 8.029 0.125 RESID 95 (A): N 118.849 118.849 121.979 -3.130 RESID 95 (A): HA 4.293 4.293 4.205 0.088 RESID 95 (A): C 178.452 178.452 178.355 0.097 RESID 95 (A): CA 53.477 53.477 53.496 -0.019 RESID 95 (A): CB 20.147 20.147 19.304 0.843 RESID 95 (A): H 7.067 7.067 7.319 -0.252 RESID 96 (L): N 120.871 120.871 114.565 6.306 RESID 96 (L): HA 4.514 4.514 4.481 0.033 RESID 96 (L): C 179.045 179.045 176.064 2.981 RESID 96 (L): CA 55.163 55.163 53.881 1.282 RESID 96 (L): CB 44.932 44.932 42.075 2.857 RESID 96 (L): H 7.396 7.396 7.378 0.017 RESID 97 (K): N 121.289 121.289 118.915 2.374 RESID 97 (K): HA 4.408 4.408 4.408 0.000 RESID 97 (K): C 178.629 178.629 176.694 1.935 RESID 97 (K): CA 56.294 56.294 54.429 1.865 RESID 97 (K): CB 33.395 33.395 34.203 -0.808 RESID 97 (K): H 8.274 8.274 8.446 -0.172 RESID 98 (I): N 122.343 122.343 124.036 -1.693 RESID 98 (I): HA 3.065 3.065 3.613 -0.548 RESID 98 (I): C 178.406 178.406 177.025 1.381 RESID 98 (I): CA 66.294 66.294 63.609 2.685 RESID 98 (I): CB 38.162 38.162 36.950 1.212 RESID 98 (I): H 8.396 8.396 8.485 -0.089 RESID 99 (G): N 118.074 118.074 116.404 1.670 RESID 99 (G): C 174.605 174.605 174.417 0.188 RESID 99 (G): CA 46.173 46.173 44.602 1.571 RESID 99 (G): H 8.988 8.988 8.861 0.127 RESID 100 (D): N 121.984 121.984 122.419 -0.435 RESID 100 (D): HA 4.795 4.795 4.904 -0.109 RESID 100 (D): C 175.344 175.344 175.505 -0.161 RESID 100 (D): CA 55.037 55.037 54.008 1.029 RESID 100 (D): CB 43.953 43.953 42.390 1.563 RESID 100 (D): H 7.978 7.978 8.502 -0.524 RESID 101 (I): N 117.483 117.483 119.679 -2.196 RESID 101 (I): HA 5.160 5.160 4.523 0.637 RESID 101 (I): C 178.147 178.147 175.921 2.226 RESID 101 (I): CA 60.336 60.336 60.248 0.088 RESID 101 (I): CB 41.293 41.293 41.016 0.277 RESID 101 (I): H 8.048 8.048 8.211 -0.163 RESID 102 (S): N 126.778 126.778 124.495 2.283 RESID 102 (S): HA 4.526 4.526 4.950 -0.424 RESID 102 (S): C 172.735 172.735 173.402 -0.667 RESID 102 (S): CA 59.441 59.441 56.371 3.070 RESID 102 (S): CB 64.572 64.572 63.191 1.381 RESID 102 (S): H 9.722 9.722 8.859 0.863 RESID 103 (P): HA 4.819 4.819 4.509 0.310 RESID 103 (P): C 176.647 176.647 176.486 0.161 RESID 103 (P): CA 63.128 63.128 62.624 0.504 RESID 103 (P): CB 33.439 33.439 32.174 1.265 RESID 104 (I): N 120.048 120.048 119.363 0.685 RESID 104 (I): HA 4.307 4.307 4.121 0.186 RESID 104 (I): C 178.021 178.021 176.111 1.910 RESID 104 (I): CA 65.141 65.141 62.055 3.086 RESID 104 (I): CB 38.970 38.970 38.161 0.809 RESID 104 (I): H 8.199 8.199 8.222 -0.023 RESID 105 (V): N 130.676 130.676 128.221 2.455 RESID 105 (V): HA 4.357 4.357 4.431 -0.074 RESID 105 (V): C 175.118 175.118 174.647 0.471 RESID 105 (V): CA 61.807 61.807 61.181 0.626 RESID 105 (V): CB 37.383 37.383 34.199 3.184 RESID 105 (V): H 9.285 9.285 9.073 0.212 RESID 106 (Q): N 128.464 128.464 126.848 1.616 RESID 106 (Q): HA 5.449 5.449 4.694 0.755 RESID 106 (Q): C 176.704 176.704 175.852 0.852 RESID 106 (Q): CA 56.060 56.060 56.795 -0.735 RESID 106 (Q): CB 31.032 31.032 29.195 1.837 RESID 106 (Q): H 8.900 8.900 8.913 -0.013 RESID 107 (T): N 116.680 116.680 120.085 -3.405 RESID 107 (T): HA 4.978 4.978 4.804 0.174 RESID 107 (T): C 177.189 177.189 174.664 2.525 RESID 107 (T): CA 61.836 61.836 59.676 2.160 RESID 107 (T): CB 73.663 73.663 70.488 3.175 RESID 107 (T): H 9.275 9.275 9.008 0.267 RESID 108 (D): N 119.651 119.651 120.499 -0.848 RESID 108 (D): HA 4.578 4.578 4.383 0.195 RESID 108 (D): C 179.034 179.034 176.986 2.048 RESID 108 (D): CA 57.955 57.955 56.766 1.189 RESID 108 (D): CB 42.016 42.016 40.608 1.408 RESID 108 (D): H 8.945 8.945 8.841 0.104 RESID 109 (S): N 114.257 114.257 114.020 0.237 RESID 109 (S): HA 4.642 4.642 4.304 0.338 RESID 109 (S): C 177.224 177.224 174.155 3.069 RESID 109 (S): CA 62.788 62.788 59.978 2.810 RESID 109 (S): CB 64.767 64.767 63.367 1.400 RESID 109 (S): H 8.968 8.968 8.314 0.654 RESID 110 (G): N 111.288 111.288 106.674 4.614 RESID 110 (G): C 169.468 169.468 172.375 -2.907 RESID 110 (G): CA 46.698 46.698 45.020 1.678 RESID 110 (G): H 7.829 7.829 7.772 0.057 RESID 111 (L): N 122.506 122.506 121.065 1.441 RESID 111 (L): HA 5.371 5.371 5.183 0.188 RESID 111 (L): C 175.948 175.948 175.598 0.350 RESID 111 (L): CA 54.276 54.276 54.016 0.260 RESID 111 (L): CB 45.775 45.775 45.279 0.496 RESID 111 (L): H 8.143 8.143 8.694 -0.551 RESID 112 (H): N 119.518 119.518 121.807 -2.289 RESID 112 (H): HA 6.095 6.095 5.929 0.166 RESID 112 (H): C 179.186 179.186 174.766 4.420 RESID 112 (H): CA 55.380 55.380 54.747 0.633 RESID 112 (H): CB 33.838 33.838 33.690 0.148 RESID 112 (H): H 9.764 9.764 9.296 0.468 RESID 113 (I): N 113.128 113.128 118.996 -5.868 RESID 113 (I): HA 4.459 4.459 4.765 -0.306 RESID 113 (I): C 176.666 176.666 174.069 2.597 RESID 113 (I): CA 64.437 64.437 60.102 4.335 RESID 113 (I): CB 42.736 42.736 40.528 2.208 RESID 113 (I): H 8.117 8.117 8.367 -0.250 RESID 114 (I): N 125.121 125.121 122.614 2.507 RESID 114 (I): HA 4.770 4.770 5.319 -0.549 RESID 114 (I): C 173.792 173.792 174.843 -1.051 RESID 114 (I): CA 61.984 61.984 60.055 1.929 RESID 114 (I): CB 43.683 43.683 41.964 1.719 RESID 114 (I): H 8.604 8.604 8.678 -0.074 RESID 115 (K): N 127.966 127.966 125.319 2.647 RESID 115 (K): HA 5.173 5.173 5.391 -0.218 RESID 115 (K): C 177.267 177.267 175.089 2.178 RESID 115 (K): CA 54.375 54.375 54.225 0.150 RESID 115 (K): CB 36.513 36.513 36.205 0.308 RESID 115 (K): H 9.075 9.075 9.042 0.033 RESID 116 (R): N 126.762 126.762 123.487 3.275 RESID 116 (R): HA 4.335 4.335 4.239 0.096 RESID 116 (R): C 176.109 176.109 176.071 0.038 RESID 116 (R): CA 58.823 58.823 56.967 1.856 RESID 116 (R): CB 31.857 31.857 31.278 0.579 RESID 116 (R): H 7.830 7.830 8.669 -0.839 RESID 117 (L): N 128.545 128.545 127.691 0.854 RESID 117 (L): HA 4.623 4.623 4.644 -0.021 RESID 117 (L): C 176.857 176.857 175.684 1.173 RESID 117 (L): CA 55.992 55.992 54.891 1.101 RESID 117 (L): CB 45.139 45.139 43.687 1.452 RESID 117 (L): H 8.534 8.534 8.861 -0.327 N HA C CA CB H RESID 6 (E): 3.370 -0.113 1.550 1.703 1.165 0.374 RESID 7 (K): 4.428 0.334 1.646 -0.373 3.633 -0.299 RESID 8 (L): -0.051 -0.447 2.072 0.682 -0.473 -0.725 RESID 9 (R): -1.566 1.123 2.222 2.090 2.543 -0.420 RESID 10 (A): -0.204 0.072 -0.637 0.376 2.079 -0.924 RESID 11 (A): -1.801 1.259 1.989 0.022 2.722 0.579 RESID 12 (H): -0.280 0.353 -0.192 1.592 5.462 1.622 RESID 13 (L): 5.431 -1.016 -0.517 3.216 -0.810 -0.141 RESID 14 (L): -0.403 -0.644 1.028 0.166 0.449 -0.445 RESID 15 (V): 1.442 -0.035 2.039 2.508 -0.115 0.978 RESID 16 (K): 0.313 -0.144 1.242 3.088 3.337 0.587 RESID 17 (F): -2.629 0.419 0.627 2.215 0.377 0.787 RESID 18 (S): 3.211 -0.107 4.483 0.696 0.890 0.359 RESID 19 (G): ----- ----- 0.895 1.091 ----- ----- RESID 20 (S): 5.386 -0.150 -0.452 4.493 0.472 -0.001 RESID 21 (R): 5.182 0.029 0.507 1.223 -0.527 0.209 RESID 22 (N): 2.685 0.217 ----- 0.174 0.745 0.823 RESID 23 (P): ----- -0.263 0.997 1.972 -0.834 ----- RESID 24 (V): 8.978 0.050 2.302 3.051 0.062 0.993 RESID 25 (S): 4.075 -0.450 3.207 3.794 -0.973 0.735 RESID 26 (R): 4.584 0.352 -0.844 0.803 0.920 -0.087 RESID 27 (R): 3.854 -0.445 0.477 0.526 2.423 -0.267 RESID 28 (T): 20.839 -0.213 1.383 0.307 -0.826 -0.581 RESID 29 (G): -0.760 ----- 0.498 0.566 ----- -1.007 RESID 30 (D): -0.219 -0.100 1.506 0.150 0.172 -0.240 RESID 31 (S): 1.623 -0.290 5.071 1.411 -1.001 0.900 RESID 32 (T): 5.347 0.069 3.227 0.106 0.680 -0.304 RESID 33 (A): -0.217 -0.620 0.594 3.696 1.962 -0.359 RESID 34 (D): -4.910 0.065 0.975 0.319 -0.435 0.337 RESID 35 (V): 2.508 -0.147 2.763 2.661 0.590 -0.070 RESID 36 (T): 2.649 -0.100 1.154 2.846 1.759 0.940 RESID 37 (Y): 2.907 -0.313 0.030 2.380 2.864 0.681 RESID 38 (E): -3.418 0.132 1.529 1.894 1.363 0.886 RESID 39 (D): 0.740 0.069 1.574 1.020 0.716 -0.111 RESID 40 (A): 3.144 -0.250 0.594 1.168 1.207 0.266 RESID 41 (I): -0.398 -0.098 1.282 -0.856 -0.517 0.006 RESID 42 (K): 1.406 0.147 2.395 0.945 1.429 -0.777 RESID 43 (E): 1.385 0.362 1.149 0.816 1.337 0.314 RESID 44 (L): 0.090 -0.121 1.247 0.504 1.340 0.576 RESID 45 (Q): 3.037 -0.106 1.104 1.899 0.818 0.303 RESID 46 (K): 1.225 -0.022 2.319 1.437 0.340 0.229 RESID 47 (W): -1.982 -0.224 0.736 3.019 0.095 -0.139 RESID 48 (S): 1.673 0.086 1.279 2.260 ----- 0.003 RESID 49 (Q): -1.094 0.151 1.802 1.011 0.482 0.436 RESID 50 (R): 1.673 -0.245 0.153 1.367 1.559 -0.422 RESID 51 (I): 2.207 0.278 3.790 -0.060 2.762 -0.595 RESID 52 (A): 3.271 0.047 2.639 2.465 0.228 0.996 RESID 53 (S): -2.592 0.143 0.316 0.561 0.376 -0.042 RESID 54 (G): 1.438 ----- 0.720 1.602 ----- -0.394 RESID 55 (E): 1.848 -0.132 0.793 1.491 1.383 0.266 RESID 56 (V): -0.526 -0.003 0.724 -0.055 0.720 -0.219 RESID 57 (S): 5.822 -0.075 0.706 1.741 0.980 0.464 RESID 58 (F): 1.116 -0.466 0.837 1.811 1.867 0.256 RESID 59 (E): -1.829 -0.010 1.714 1.192 1.169 0.885 RESID 60 (E): 3.502 0.020 1.171 0.973 2.055 0.317 RESID 61 (A): 1.946 0.279 0.531 1.634 2.655 0.806 RESID 62 (A): -0.571 -0.413 1.003 1.501 -0.426 -0.013 RESID 63 (S): 0.641 0.403 0.545 1.004 1.238 0.216 RESID 64 (Q): -1.434 -0.138 1.321 0.415 1.988 0.009 RESID 65 (R): -1.326 -0.034 -0.078 -2.734 1.662 -0.598 RESID 66 (S): -0.774 -0.310 2.016 0.349 2.206 0.922 RESID 67 (D): -3.877 0.461 0.258 0.036 2.263 0.902 RESID 68 (C): 5.609 -0.142 0.784 0.982 0.844 0.506 RESID 69 (G): 5.375 ----- 0.449 1.272 ----- -0.215 RESID 70 (S): 2.715 0.105 2.288 1.242 1.536 1.629 RESID 71 (Y): 8.156 -0.234 0.547 3.021 -0.288 0.144 RESID 72 (A): 1.017 -0.249 1.249 0.703 1.042 -1.516 RESID 73 (S): 2.166 0.306 1.954 -0.505 0.337 0.169 RESID 74 (G): 1.250 ----- -0.045 3.721 ----- 0.272 RESID 75 (G): 17.445 ----- 2.662 0.449 ----- -0.452 RESID 76 (D): -1.605 -0.061 2.329 2.374 -0.118 -0.554 RESID 77 (L): 5.357 -0.319 2.175 2.628 1.226 0.259 RESID 78 (G): 1.623 ----- -1.305 0.311 ----- 1.140 RESID 79 (F): 0.610 1.241 3.835 0.198 3.744 0.910 RESID 80 (F): 1.944 0.170 0.852 0.971 1.356 0.370 RESID 81 (S): 0.723 -0.066 0.320 0.648 1.994 0.421 RESID 82 (S): -3.037 0.001 0.440 -0.199 1.410 -0.239 RESID 83 (G): 7.214 ----- 1.957 1.324 ----- 1.455 RESID 84 (E): -0.627 -0.220 1.627 3.278 2.268 -0.549 RESID 85 (M): 0.145 -0.068 1.148 -1.170 0.971 1.194 RESID 86 (M): 0.341 -0.018 1.577 2.211 1.614 0.100 RESID 87 (K): 3.884 0.642 -1.535 1.116 0.873 0.267 RESID 88 (P): ----- 0.113 2.091 1.317 0.584 ----- RESID 89 (F): -3.008 -0.522 0.042 0.795 2.073 -0.777 RESID 90 (E): 0.834 0.025 0.755 2.299 1.592 -0.700 RESID 91 (D): -0.597 -0.138 2.288 1.246 0.291 0.956 RESID 92 (A): 0.368 -0.096 1.701 1.232 1.561 -0.182 RESID 93 (V): -0.803 -0.124 0.724 2.061 1.483 0.455 RESID 94 (R): -0.688 -0.210 0.256 1.795 1.814 0.125 RESID 95 (A): -3.130 0.088 0.097 -0.019 0.843 -0.252 RESID 96 (L): 6.306 0.033 2.981 1.282 2.857 0.017 RESID 97 (K): 2.374 0.000 1.935 1.865 -0.808 -0.172 RESID 98 (I): -1.693 -0.548 1.381 2.685 1.212 -0.089 RESID 99 (G): 1.670 ----- 0.188 1.571 ----- 0.127 RESID 100 (D): -0.435 -0.109 -0.161 1.029 1.563 -0.524 RESID 101 (I): -2.196 0.637 2.226 0.088 0.277 -0.163 RESID 102 (S): 2.283 -0.424 -0.667 3.070 1.381 0.863 RESID 103 (P): ----- 0.310 0.161 0.504 1.265 ----- RESID 104 (I): 0.685 0.186 1.910 3.086 0.809 -0.023 RESID 105 (V): 2.455 -0.074 0.471 0.626 3.184 0.212 RESID 106 (Q): 1.616 0.755 0.852 -0.735 1.837 -0.013 RESID 107 (T): -3.405 0.174 2.525 2.160 3.175 0.267 RESID 108 (D): -0.848 0.195 2.048 1.189 1.408 0.104 RESID 109 (S): 0.237 0.338 3.069 2.810 1.400 0.654 RESID 110 (G): 4.614 ----- -2.907 1.678 ----- 0.057 RESID 111 (L): 1.441 0.188 0.350 0.260 0.496 -0.551 RESID 112 (H): -2.289 0.166 4.420 0.633 0.148 0.468 RESID 113 (I): -5.868 -0.306 2.597 4.335 2.208 -0.250 RESID 114 (I): 2.507 -0.549 -1.051 1.929 1.719 -0.074 RESID 115 (K): 2.647 -0.218 2.178 0.150 0.308 0.033 RESID 116 (R): 3.275 0.096 0.038 1.856 0.579 -0.839 RESID 117 (L): 0.854 -0.021 1.173 1.101 1.452 -0.327 DATA CS_STAT_INFO N RMS: 3.949 ppm Count: 109 Average Difference: -1.496 +/- 3.671 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 103 Average Difference: 0.003 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.740 ppm Count: 112 Average Difference: -1.211 +/- 1.256 ppm DATA CS_STAT_INFO CA RMS: 1.776 ppm Count: 113 Average Difference: -1.310 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.636 ppm Count: 102 Average Difference: -1.175 +/- 1.144 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 109 Average Difference: -0.142 +/- 0.584 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (S): N 117.478 117.478 117.000 0.478 RESID 5 (S): HA 4.393 4.393 4.329 0.064 RESID 5 (S): C 175.466 175.466 174.715 0.751 RESID 5 (S): CA 59.622 59.622 58.798 0.824 RESID 5 (S): CB 64.896 64.896 63.233 1.664 RESID 5 (S): H 8.317 8.317 8.149 0.168 RESID 6 (E): N 123.783 123.783 120.054 3.729 RESID 6 (E): HA 4.278 4.278 4.071 0.207 RESID 6 (E): C 177.189 177.189 175.885 1.304 RESID 6 (E): CA 57.791 57.791 57.992 -0.201 RESID 6 (E): CB 31.568 31.568 29.508 2.060 RESID 6 (E): H 8.359 8.359 8.287 0.072 RESID 7 (K): N 122.875 122.875 117.710 5.165 RESID 7 (K): HA 4.514 4.514 4.265 0.249 RESID 7 (K): C 176.557 176.557 175.069 1.488 RESID 7 (K): CA 56.826 56.826 56.780 0.046 RESID 7 (K): CB 35.393 35.393 32.070 3.323 RESID 7 (K): H 8.193 8.193 8.625 -0.432 RESID 8 (L): N 123.258 123.258 122.128 1.130 RESID 8 (L): HA 4.394 4.394 4.833 -0.439 RESID 8 (L): C 175.699 175.699 173.375 2.324 RESID 8 (L): CA 54.542 54.542 53.526 1.016 RESID 8 (L): CB 46.512 46.512 46.875 -0.363 RESID 8 (L): H 8.265 8.265 9.084 -0.819 RESID 9 (R): N 117.197 117.197 120.521 -3.324 RESID 9 (R): HA 4.604 4.604 3.607 0.997 RESID 9 (R): C 175.633 175.633 173.298 2.335 RESID 9 (R): CA 57.175 57.175 54.970 2.205 RESID 9 (R): CB 35.420 35.420 33.117 2.303 RESID 9 (R): H 7.759 7.759 8.477 -0.718 RESID 10 (A): N 126.954 126.954 127.617 -0.663 RESID 10 (A): HA 5.140 5.140 5.011 0.129 RESID 10 (A): C 174.004 174.004 175.004 -1.000 RESID 10 (A): CA 51.867 51.867 51.421 0.446 RESID 10 (A): CB 25.007 25.007 22.838 2.169 RESID 10 (A): H 7.637 7.637 8.387 -0.750 RESID 11 (A): N 122.081 122.081 124.224 -2.143 RESID 11 (A): HA 5.790 5.790 4.610 1.180 RESID 11 (A): C 177.446 177.446 175.233 2.213 RESID 11 (A): CA 50.276 50.276 50.252 0.024 RESID 11 (A): CB 23.621 23.621 20.473 3.148 RESID 11 (A): H 8.991 8.991 8.536 0.455 RESID 12 (H): N 118.002 118.002 119.085 -1.083 RESID 12 (H): HA 6.129 6.129 5.718 0.411 RESID 12 (H): C 172.689 172.689 172.981 -0.292 RESID 12 (H): CA 55.096 55.096 53.511 1.585 RESID 12 (H): CB 38.732 38.732 33.408 5.324 RESID 12 (H): H 9.489 9.489 7.931 1.558 RESID 13 (L): N 126.276 126.276 120.152 6.124 RESID 13 (L): HA 3.906 3.906 4.952 -1.046 RESID 13 (L): C 174.163 174.163 174.241 -0.078 RESID 13 (L): CA 56.703 56.703 53.706 2.997 RESID 13 (L): CB 45.567 45.567 46.427 -0.860 RESID 13 (L): H 8.866 8.866 9.197 -0.331 RESID 14 (L): N 127.134 127.134 125.572 1.562 RESID 14 (L): HA 4.738 4.738 5.349 -0.611 RESID 14 (L): C 175.626 175.626 174.618 1.008 RESID 14 (L): CA 53.603 53.603 52.937 0.666 RESID 14 (L): CB 45.695 45.695 44.877 0.818 RESID 14 (L): H 7.762 7.762 8.461 -0.699 RESID 15 (V): N 129.450 129.450 127.999 1.451 RESID 15 (V): HA 4.410 4.410 4.658 -0.248 RESID 15 (V): C 177.055 177.055 174.872 2.183 RESID 15 (V): CA 62.841 62.841 61.241 1.600 RESID 15 (V): CB 34.389 34.389 33.782 0.607 RESID 15 (V): H 9.667 9.667 9.108 0.559 RESID 16 (K): N 127.188 127.188 128.257 -1.069 RESID 16 (K): HA 4.482 4.482 4.569 -0.087 RESID 16 (K): C 176.034 176.034 175.618 0.416 RESID 16 (K): CA 58.166 58.166 55.429 2.737 RESID 16 (K): CB 37.794 37.794 33.320 4.474 RESID 16 (K): H 9.138 9.138 9.814 -0.676 RESID 17 (F): N 117.138 117.138 121.996 -4.858 RESID 17 (F): HA 5.254 5.254 5.069 0.185 RESID 17 (F): C 176.588 176.588 176.816 -0.228 RESID 17 (F): CA 57.588 57.588 55.094 2.494 RESID 17 (F): CB 40.359 40.359 40.178 0.181 RESID 17 (F): H 8.617 8.617 8.262 0.355 RESID 18 (S): N 120.047 120.047 118.322 1.725 RESID 18 (S): HA 4.019 4.019 4.276 -0.257 RESID 18 (S): C 180.099 180.099 175.865 4.234 RESID 18 (S): CA 62.865 62.865 61.949 0.916 RESID 18 (S): CB 64.300 64.300 62.997 1.303 RESID 18 (S): H 9.437 9.437 9.146 0.291 RESID 19 (G): C 175.458 175.458 174.330 1.128 RESID 19 (G): CA 45.782 45.782 44.462 1.320 RESID 20 (S): N 120.550 120.550 114.747 5.803 RESID 20 (S): HA 3.839 3.839 3.878 -0.039 RESID 20 (S): C 174.702 174.702 174.743 -0.041 RESID 20 (S): CA 62.099 62.099 57.813 4.286 RESID 20 (S): CB 65.081 65.081 64.637 0.444 RESID 20 (S): H 7.236 7.236 7.158 0.078 RESID 21 (R): N 123.998 123.998 119.950 4.048 RESID 21 (R): HA 4.063 4.063 4.015 0.048 RESID 21 (R): C 177.005 177.005 176.597 0.408 RESID 21 (R): CA 59.595 59.595 58.604 0.991 RESID 21 (R): CB 30.106 30.106 30.764 -0.658 RESID 21 (R): H 8.544 8.544 8.070 0.474 RESID 22 (N): N 116.403 116.403 114.306 2.097 RESID 22 (N): HA 5.264 5.264 5.042 0.222 RESID 22 (N): CA 50.820 50.820 50.529 0.291 RESID 22 (N): CB 40.496 40.496 39.739 0.757 RESID 22 (N): H 8.412 8.412 7.757 0.655 RESID 23 (P): HA 4.338 4.338 4.696 -0.358 RESID 23 (P): C 176.381 176.381 175.467 0.914 RESID 23 (P): CA 64.564 64.564 62.185 2.379 RESID 23 (P): CB 29.310 29.310 30.285 -0.975 RESID 24 (V): N 126.905 126.905 118.250 8.655 RESID 24 (V): HA 4.348 4.348 4.311 0.037 RESID 24 (V): C 176.393 176.393 173.605 2.788 RESID 24 (V): CA 62.839 62.839 60.181 2.658 RESID 24 (V): CB 35.986 35.986 35.939 0.047 RESID 24 (V): H 8.810 8.810 7.650 1.160 RESID 25 (S): N 121.164 121.164 117.408 3.756 RESID 25 (S): HA 4.296 4.296 5.001 -0.705 RESID 25 (S): C 178.264 178.264 175.281 2.983 RESID 25 (S): CA 59.682 59.682 55.769 3.913 RESID 25 (S): CB 64.553 64.553 65.260 -0.707 RESID 25 (S): H 8.657 8.657 7.971 0.686 RESID 26 (R): N 129.578 129.578 125.389 4.189 RESID 26 (R): HA 4.344 4.344 4.094 0.250 RESID 26 (R): C 176.541 176.541 177.862 -1.321 RESID 26 (R): CA 57.260 57.260 56.514 0.746 RESID 26 (R): CB 29.882 29.882 29.618 0.264 RESID 26 (R): H 8.837 8.837 9.489 -0.652 RESID 27 (R): N 119.514 119.514 117.187 2.327 RESID 27 (R): HA 3.790 3.790 4.236 -0.446 RESID 27 (R): C 177.905 177.905 177.750 0.155 RESID 27 (R): CA 58.816 58.816 58.451 0.365 RESID 27 (R): CB 33.064 33.064 30.513 2.551 RESID 27 (R): H 7.439 7.439 7.762 -0.323 RESID 28 (T): N 127.221 127.221 108.412 18.809 RESID 28 (T): HA 4.258 4.258 4.459 -0.201 RESID 28 (T): C 177.078 177.078 176.120 0.958 RESID 28 (T): CA 62.291 62.291 62.098 0.193 RESID 28 (T): CB 71.224 71.224 70.916 0.308 RESID 28 (T): H 7.088 7.088 7.426 -0.338 RESID 29 (G): N 110.483 110.483 112.154 -1.671 RESID 29 (G): C 174.471 174.471 173.480 0.991 RESID 29 (G): CA 46.469 46.469 45.555 0.914 RESID 29 (G): H 7.678 7.678 8.627 -0.949 RESID 30 (D): N 120.302 120.302 119.561 0.741 RESID 30 (D): HA 4.763 4.763 4.657 0.106 RESID 30 (D): C 177.147 177.147 174.774 2.373 RESID 30 (D): CA 54.763 54.763 54.361 0.402 RESID 30 (D): CB 42.950 42.950 41.563 1.387 RESID 30 (D): H 8.128 8.128 8.109 0.019 RESID 31 (S): N 113.726 113.726 113.588 0.138 RESID 31 (S): HA 4.629 4.629 5.071 -0.442 RESID 31 (S): C 178.127 178.127 173.057 5.070 RESID 31 (S): CA 58.869 58.869 57.716 1.153 RESID 31 (S): CB 64.796 64.796 66.874 -2.078 RESID 31 (S): H 8.633 8.633 7.708 0.925 RESID 32 (T): N 120.655 120.655 115.231 5.424 RESID 32 (T): HA 4.589 4.589 4.576 0.013 RESID 32 (T): C 176.368 176.368 173.816 2.552 RESID 32 (T): CA 62.892 62.892 62.328 0.564 RESID 32 (T): CB 69.624 69.624 68.902 0.722 RESID 32 (T): H 8.397 8.397 8.542 -0.145 RESID 33 (A): N 124.923 124.923 123.392 1.531 RESID 33 (A): HA 3.795 3.795 4.392 -0.597 RESID 33 (A): C 177.708 177.708 176.589 1.119 RESID 33 (A): CA 55.828 55.828 53.130 2.698 RESID 33 (A): CB 19.849 19.849 18.105 1.744 RESID 33 (A): H 8.251 8.251 8.425 -0.174 RESID 34 (D): N 114.016 114.016 117.355 -3.339 RESID 34 (D): HA 4.731 4.731 4.703 0.028 RESID 34 (D): C 176.973 176.973 175.906 1.067 RESID 34 (D): CA 54.581 54.581 54.661 -0.080 RESID 34 (D): CB 41.900 41.900 42.161 -0.261 RESID 34 (D): H 8.398 8.398 8.136 0.262 RESID 35 (V): N 123.637 123.637 119.520 4.117 RESID 35 (V): HA 4.260 4.260 4.491 -0.231 RESID 35 (V): C 177.725 177.725 173.856 3.869 RESID 35 (V): CA 63.492 63.492 59.679 3.812 RESID 35 (V): CB 33.757 33.757 34.644 -0.887 RESID 35 (V): H 7.323 7.323 7.376 -0.053 RESID 36 (T): N 121.552 121.552 115.679 5.873 RESID 36 (T): HA 4.642 4.642 4.839 -0.197 RESID 36 (T): C 176.268 176.268 175.704 0.564 RESID 36 (T): CA 62.597 62.597 59.492 3.105 RESID 36 (T): CB 72.388 72.388 71.738 0.650 RESID 36 (T): H 9.078 9.078 7.641 1.437 RESID 37 (Y): N 122.486 122.486 120.452 2.034 RESID 37 (Y): HA 3.434 3.434 3.771 -0.337 RESID 37 (Y): C 177.216 177.216 176.338 0.878 RESID 37 (Y): CA 63.041 63.041 61.184 1.857 RESID 37 (Y): CB 39.494 39.494 36.677 2.817 RESID 37 (Y): H 9.247 9.247 8.712 0.535 RESID 38 (E): N 116.626 116.626 121.141 -4.515 RESID 38 (E): HA 3.679 3.679 3.659 0.020 RESID 38 (E): C 180.453 180.453 178.343 2.110 RESID 38 (E): CA 61.445 61.445 59.613 1.832 RESID 38 (E): CB 30.159 30.159 28.399 1.760 RESID 38 (E): H 8.782 8.782 7.382 1.400 RESID 39 (D): N 120.670 120.670 120.542 0.128 RESID 39 (D): HA 4.372 4.372 4.312 0.060 RESID 39 (D): C 180.015 180.015 178.580 1.435 RESID 39 (D): CA 58.219 58.219 57.595 0.624 RESID 39 (D): CB 41.234 41.234 40.535 0.700 RESID 39 (D): H 7.916 7.916 8.037 -0.121 RESID 40 (A): N 126.126 126.126 122.224 3.902 RESID 40 (A): HA 3.840 3.840 4.059 -0.219 RESID 40 (A): C 179.923 179.923 179.270 0.653 RESID 40 (A): CA 56.345 56.345 55.208 1.137 RESID 40 (A): CB 19.853 19.853 18.799 1.054 RESID 40 (A): H 8.318 8.318 7.975 0.343 RESID 41 (I): N 118.850 118.850 119.104 -0.254 RESID 41 (I): HA 3.468 3.468 3.606 -0.138 RESID 41 (I): C 179.106 179.106 178.195 0.911 RESID 41 (I): CA 64.379 64.379 65.169 -0.791 RESID 41 (I): CB 37.291 37.291 37.819 -0.528 RESID 41 (I): H 8.151 8.151 8.306 -0.155 RESID 42 (K): N 120.585 120.585 118.210 2.375 RESID 42 (K): HA 3.984 3.984 3.948 0.036 RESID 42 (K): C 180.883 180.883 179.160 1.723 RESID 42 (K): CA 60.885 60.885 58.896 1.989 RESID 42 (K): CB 33.541 33.541 31.547 1.994 RESID 42 (K): H 7.519 7.519 7.960 -0.441 RESID 43 (E): N 121.167 121.167 120.490 0.677 RESID 43 (E): HA 4.316 4.316 4.069 0.247 RESID 43 (E): C 179.969 179.969 178.807 1.162 RESID 43 (E): CA 60.006 60.006 59.187 0.819 RESID 43 (E): CB 30.741 30.741 29.215 1.526 RESID 43 (E): H 7.911 7.911 7.721 0.190 RESID 44 (L): N 121.081 121.081 120.206 0.875 RESID 44 (L): HA 4.191 4.191 4.214 -0.023 RESID 44 (L): C 180.778 180.778 179.793 0.985 RESID 44 (L): CA 58.933 58.933 58.479 0.454 RESID 44 (L): CB 42.885 42.885 41.467 1.418 RESID 44 (L): H 8.424 8.424 7.796 0.628 RESID 45 (Q): N 121.129 121.129 119.646 1.483 RESID 45 (Q): HA 4.029 4.029 4.113 -0.084 RESID 45 (Q): C 179.911 179.911 178.843 1.068 RESID 45 (Q): CA 60.359 60.359 58.561 1.798 RESID 45 (Q): CB 29.022 29.022 28.300 0.722 RESID 45 (Q): H 8.971 8.971 8.365 0.606 RESID 46 (K): N 121.830 121.830 120.631 1.199 RESID 46 (K): HA 4.007 4.007 3.941 0.066 RESID 46 (K): C 180.898 180.898 178.926 1.972 RESID 46 (K): CA 60.644 60.644 59.825 0.819 RESID 46 (K): CB 32.464 32.464 32.131 0.333 RESID 46 (K): H 7.769 7.769 7.537 0.232 RESID 47 (W): N 119.737 119.737 121.104 -1.367 RESID 47 (W): HA 3.956 3.956 4.245 -0.289 RESID 47 (W): C 179.173 179.173 178.492 0.681 RESID 47 (W): CA 63.046 63.046 59.880 3.166 RESID 47 (W): CB 29.615 29.615 29.593 0.022 RESID 47 (W): H 8.002 8.002 8.492 -0.490 RESID 48 (S): N 114.940 114.940 113.745 1.195 RESID 48 (S): HA 4.072 4.072 4.036 0.036 RESID 48 (S): C 178.249 178.249 177.121 1.128 RESID 48 (S): CA 63.707 63.707 61.701 2.006 RESID 48 (S): H 8.901 8.901 8.643 0.258 RESID 49 (Q): N 121.411 121.411 122.740 -1.329 RESID 49 (Q): HA 4.197 4.197 4.056 0.141 RESID 49 (Q): C 179.809 179.809 178.057 1.752 RESID 49 (Q): CA 59.859 59.859 58.981 0.878 RESID 49 (Q): CB 29.193 29.193 28.703 0.489 RESID 49 (Q): H 7.950 7.950 7.729 0.221 RESID 50 (R): N 121.809 121.809 119.707 2.102 RESID 50 (R): HA 4.051 4.051 4.297 -0.246 RESID 50 (R): C 179.464 179.464 179.212 0.252 RESID 50 (R): CA 61.047 61.047 59.556 1.491 RESID 50 (R): CB 31.993 31.993 30.388 1.605 RESID 50 (R): H 7.834 7.834 8.239 -0.405 RESID 51 (I): N 120.569 120.569 118.354 2.215 RESID 51 (I): HA 4.488 4.488 4.259 0.229 RESID 51 (I): C 181.848 181.848 177.939 3.909 RESID 51 (I): CA 64.563 64.563 64.494 0.069 RESID 51 (I): CB 40.693 40.693 37.912 2.781 RESID 51 (I): H 8.127 8.127 8.673 -0.546 RESID 52 (A): N 124.538 124.538 120.822 3.716 RESID 52 (A): HA 4.209 4.209 4.141 0.068 RESID 52 (A): C 181.120 181.120 178.777 2.343 RESID 52 (A): CA 56.419 56.419 54.131 2.288 RESID 52 (A): CB 19.416 19.416 19.054 0.362 RESID 52 (A): H 8.526 8.526 7.449 1.077 RESID 53 (S): N 111.097 111.097 113.794 -2.697 RESID 53 (S): HA 4.428 4.428 4.350 0.078 RESID 53 (S): C 176.608 176.608 176.210 0.398 RESID 53 (S): CA 60.248 60.248 59.398 0.850 RESID 53 (S): CB 65.098 65.098 64.483 0.615 RESID 53 (S): H 8.124 8.124 8.329 -0.205 RESID 54 (G): N 110.581 110.581 109.395 1.186 RESID 54 (G): C 175.699 175.699 175.016 0.683 RESID 54 (G): CA 46.431 46.431 44.833 1.598 RESID 54 (G): H 7.904 7.904 8.344 -0.440 RESID 55 (E): N 122.231 122.231 120.529 1.702 RESID 55 (E): HA 4.003 4.003 4.080 -0.077 RESID 55 (E): C 177.647 177.647 176.858 0.789 RESID 55 (E): CA 60.088 60.088 58.676 1.412 RESID 55 (E): CB 31.623 31.623 30.197 1.426 RESID 55 (E): H 8.204 8.204 8.018 0.186 RESID 56 (V): N 111.615 111.615 111.333 0.282 RESID 56 (V): HA 4.579 4.579 4.513 0.066 RESID 56 (V): C 175.225 175.225 174.546 0.679 RESID 56 (V): CA 59.684 59.684 59.883 -0.199 RESID 56 (V): CB 36.533 36.533 35.814 0.719 RESID 56 (V): H 7.274 7.274 7.388 -0.114 RESID 57 (S): N 119.532 119.532 114.605 4.927 RESID 57 (S): HA 4.692 4.692 4.746 -0.054 RESID 57 (S): C 176.092 176.092 175.500 0.592 RESID 57 (S): CA 58.189 58.189 56.536 1.653 RESID 57 (S): CB 66.447 66.447 65.672 0.775 RESID 57 (S): H 8.637 8.637 8.104 0.533 RESID 58 (F): N 123.609 123.609 122.491 1.118 RESID 58 (F): HA 3.654 3.654 4.151 -0.497 RESID 58 (F): C 177.469 177.469 176.854 0.615 RESID 58 (F): CA 63.857 63.857 61.044 2.813 RESID 58 (F): CB 40.966 40.966 38.697 2.269 RESID 58 (F): H 9.326 9.326 9.083 0.243 RESID 59 (E): N 116.994 116.994 119.089 -2.095 RESID 59 (E): HA 4.205 4.205 4.232 -0.027 RESID 59 (E): C 180.852 180.852 179.272 1.580 RESID 59 (E): CA 61.367 61.367 59.774 1.593 RESID 59 (E): CB 29.830 29.830 29.217 0.613 RESID 59 (E): H 9.464 9.464 8.715 0.749 RESID 60 (E): N 122.452 122.452 118.527 3.925 RESID 60 (E): HA 4.023 4.023 4.009 0.014 RESID 60 (E): C 179.899 179.899 178.707 1.192 RESID 60 (E): CA 60.013 60.013 58.793 1.220 RESID 60 (E): CB 31.185 31.185 29.026 2.159 RESID 60 (E): H 7.978 7.978 7.627 0.351 RESID 61 (A): N 123.053 123.053 121.986 1.067 RESID 61 (A): HA 3.581 3.581 2.986 0.595 RESID 61 (A): C 179.854 179.854 178.826 1.028 RESID 61 (A): CA 55.881 55.881 54.484 1.397 RESID 61 (A): CB 20.060 20.060 17.607 2.453 RESID 61 (A): H 8.157 8.157 7.242 0.915 RESID 62 (A): N 120.029 120.029 121.056 -1.027 RESID 62 (A): HA 3.552 3.552 3.893 -0.341 RESID 62 (A): C 181.080 181.080 179.931 1.149 RESID 62 (A): CA 56.418 56.418 54.992 1.426 RESID 62 (A): CB 18.042 18.042 18.467 -0.425 RESID 62 (A): H 8.540 8.540 8.429 0.111 RESID 63 (S): N 113.010 113.010 111.406 1.604 RESID 63 (S): HA 4.766 4.766 4.415 0.351 RESID 63 (S): C 176.299 176.299 175.901 0.398 RESID 63 (S): CA 62.414 62.414 61.217 1.197 RESID 63 (S): CB 64.687 64.687 63.261 1.426 RESID 63 (S): H 8.013 8.013 8.071 -0.058 RESID 64 (Q): N 115.830 115.830 116.597 -0.767 RESID 64 (Q): HA 4.130 4.130 4.427 -0.297 RESID 64 (Q): C 178.579 178.579 177.087 1.492 RESID 64 (Q): CA 58.366 58.366 57.551 0.815 RESID 64 (Q): CB 31.376 31.376 29.770 1.606 RESID 64 (Q): H 7.496 7.496 7.433 0.063 RESID 65 (R): N 115.716 115.716 117.197 -1.481 RESID 65 (R): HA 4.461 4.461 4.436 0.025 RESID 65 (R): C 176.601 176.601 176.840 -0.239 RESID 65 (R): CA 52.631 52.631 55.178 -2.546 RESID 65 (R): CB 32.656 32.656 30.886 1.770 RESID 65 (R): H 7.693 7.693 8.421 -0.728 RESID 66 (S): N 114.680 114.680 115.619 -0.939 RESID 66 (S): HA 4.222 4.222 4.644 -0.422 RESID 66 (S): C 177.034 177.034 175.329 1.705 RESID 66 (S): CA 59.677 59.677 58.387 1.290 RESID 66 (S): CB 65.786 65.786 63.074 2.712 RESID 66 (S): H 8.528 8.528 7.702 0.826 RESID 67 (D): N 123.612 123.612 124.006 -0.394 RESID 67 (D): HA 4.899 4.899 4.386 0.513 RESID 67 (D): C 176.674 176.674 176.638 0.036 RESID 67 (D): CA 55.991 55.991 55.944 0.047 RESID 67 (D): CB 43.657 43.657 40.801 2.856 RESID 67 (D): H 9.645 9.645 9.040 0.606 RESID 68 (C): N 124.716 124.716 117.388 7.328 RESID 68 (C): HA 4.445 4.445 4.541 -0.096 RESID 68 (C): C 177.747 177.747 176.918 0.829 RESID 68 (C): CA 60.118 60.118 58.218 1.900 RESID 68 (C): CB 30.459 30.459 29.909 0.550 RESID 68 (C): H 7.903 7.903 7.659 0.244 RESID 69 (G): N 118.503 118.503 111.615 6.888 RESID 69 (G): C 175.872 175.872 175.647 0.225 RESID 69 (G): CA 48.942 48.942 47.236 1.706 RESID 69 (G): H 8.811 8.811 8.990 -0.179 RESID 70 (S): N 120.316 120.316 117.535 2.781 RESID 70 (S): HA 4.245 4.245 4.104 0.141 RESID 70 (S): C 178.404 178.404 175.898 2.506 RESID 70 (S): CA 61.611 61.611 60.324 1.287 RESID 70 (S): CB 64.297 64.297 62.466 1.831 RESID 70 (S): H 9.556 9.556 7.797 1.759 RESID 71 (Y): N 129.376 129.376 121.492 7.884 RESID 71 (Y): HA 4.031 4.031 4.400 -0.369 RESID 71 (Y): C 177.613 177.613 176.784 0.829 RESID 71 (Y): CA 62.392 62.392 59.515 2.877 RESID 71 (Y): CB 36.797 36.797 36.587 0.210 RESID 71 (Y): H 8.584 8.584 8.315 0.269 RESID 72 (A): N 122.673 122.673 119.715 2.958 RESID 72 (A): HA 3.645 3.645 3.835 -0.190 RESID 72 (A): C 179.011 179.011 178.338 0.673 RESID 72 (A): CA 54.290 54.290 53.328 0.962 RESID 72 (A): CB 19.121 19.121 18.109 1.012 RESID 72 (A): H 5.645 5.645 7.007 -1.362 RESID 73 (S): N 114.496 114.496 113.018 1.478 RESID 73 (S): HA 4.782 4.782 4.480 0.302 RESID 73 (S): C 177.320 177.320 175.014 2.306 RESID 73 (S): CA 57.287 57.287 58.099 -0.812 RESID 73 (S): CB 64.538 64.538 64.499 0.039 RESID 73 (S): H 7.654 7.654 7.436 0.218 RESID 74 (G): N 112.182 112.182 108.064 4.118 RESID 74 (G): C 174.379 174.379 174.730 -0.351 RESID 74 (G): CA 48.434 48.434 45.385 3.049 RESID 74 (G): H 7.933 7.933 7.484 0.449 RESID 75 (G): N 126.463 126.463 107.395 19.068 RESID 75 (G): C 175.121 175.121 172.561 2.560 RESID 75 (G): CA 46.072 46.072 45.499 0.573 RESID 75 (G): H 7.994 7.994 8.210 -0.216 RESID 76 (D): N 118.815 118.815 119.552 -0.737 RESID 76 (D): HA 4.414 4.414 4.423 -0.009 RESID 76 (D): C 177.362 177.362 174.422 2.940 RESID 76 (D): CA 56.123 56.123 53.556 2.567 RESID 76 (D): CB 42.451 42.451 42.609 -0.158 RESID 76 (D): H 6.956 6.956 7.580 -0.624 RESID 77 (L): N 128.720 128.720 123.386 5.334 RESID 77 (L): HA 4.355 4.355 4.548 -0.193 RESID 77 (L): C 179.412 179.412 177.415 1.997 RESID 77 (L): CA 56.134 56.134 53.665 2.469 RESID 77 (L): CB 44.842 44.842 43.568 1.274 RESID 77 (L): H 8.694 8.694 8.367 0.327 RESID 78 (G): N 109.695 109.695 107.814 1.881 RESID 78 (G): C 173.473 173.473 174.771 -1.298 RESID 78 (G): CA 45.346 45.346 44.944 0.402 RESID 78 (G): H 8.682 8.682 7.501 1.181 RESID 79 (F): N 115.646 115.646 115.241 0.405 RESID 79 (F): HA 5.219 5.219 3.879 1.340 RESID 79 (F): C 178.904 178.904 174.897 4.007 RESID 79 (F): CA 59.456 59.456 59.321 0.135 RESID 79 (F): CB 41.817 41.817 38.193 3.624 RESID 79 (F): H 8.203 8.203 7.283 0.920 RESID 80 (F): N 119.508 119.508 116.354 3.154 RESID 80 (F): HA 5.137 5.137 4.994 0.143 RESID 80 (F): C 174.331 174.331 173.410 0.921 RESID 80 (F): CA 56.896 56.896 55.814 1.082 RESID 80 (F): CB 42.463 42.463 41.145 1.319 RESID 80 (F): H 9.112 9.112 8.815 0.297 RESID 81 (S): N 116.578 116.578 117.049 -0.471 RESID 81 (S): HA 4.957 4.957 5.187 -0.230 RESID 81 (S): C 176.191 176.191 175.620 0.571 RESID 81 (S): CA 58.065 58.065 57.016 1.050 RESID 81 (S): CB 66.514 66.514 64.684 1.830 RESID 81 (S): H 8.930 8.930 8.462 0.468 RESID 82 (S): N 118.715 118.715 121.984 -3.269 RESID 82 (S): HA 4.420 4.420 4.256 0.164 RESID 82 (S): C 176.946 176.946 176.612 0.334 RESID 82 (S): CA 60.988 60.988 60.589 0.399 RESID 82 (S): CB 64.242 64.242 62.651 1.591 RESID 82 (S): H 8.751 8.751 8.720 0.031 RESID 83 (G): N 117.069 117.069 109.651 7.418 RESID 83 (G): C 175.628 175.628 173.768 1.860 RESID 83 (G): CA 46.632 46.632 45.261 1.371 RESID 83 (G): H 10.009 10.009 7.982 2.027 RESID 84 (E): N 120.322 120.322 120.812 -0.490 RESID 84 (E): HA 4.231 4.231 4.351 -0.120 RESID 84 (E): C 178.456 178.456 176.619 1.837 RESID 84 (E): CA 59.727 59.727 56.270 3.457 RESID 84 (E): CB 32.721 32.721 30.424 2.297 RESID 84 (E): H 7.812 7.812 8.343 -0.531 RESID 85 (M): N 117.156 117.156 117.071 0.085 RESID 85 (M): HA 4.569 4.569 4.684 -0.115 RESID 85 (M): C 176.991 176.991 175.623 1.368 RESID 85 (M): CA 53.174 53.174 54.009 -0.835 RESID 85 (M): CB 34.386 34.386 33.384 1.002 RESID 85 (M): H 8.601 8.601 7.601 1.000 RESID 86 (M): N 119.413 119.413 119.458 -0.045 RESID 86 (M): HA 4.273 4.273 4.599 -0.326 RESID 86 (M): C 178.979 178.979 177.727 1.252 RESID 86 (M): CA 58.320 58.320 54.487 3.833 RESID 86 (M): CB 34.339 34.339 32.623 1.716 RESID 86 (M): H 8.413 8.413 8.276 0.137 RESID 87 (K): N 126.834 126.834 123.678 3.156 RESID 87 (K): HA 4.740 4.740 4.049 0.691 RESID 87 (K): C 175.267 175.267 176.518 -1.251 RESID 87 (K): CA 62.461 62.461 61.681 0.780 RESID 87 (K): CB 31.435 31.435 30.235 1.200 RESID 87 (K): H 9.099 9.099 8.827 0.272 RESID 88 (P): HA 4.465 4.465 4.599 -0.134 RESID 88 (P): C 180.671 180.671 178.945 1.726 RESID 88 (P): CA 66.743 66.743 65.205 1.538 RESID 88 (P): CB 32.256 32.256 31.715 0.541 RESID 89 (F): N 116.583 116.583 120.555 -3.972 RESID 89 (F): HA 3.647 3.647 4.141 -0.494 RESID 89 (F): C 177.086 177.086 177.024 0.062 RESID 89 (F): CA 61.484 61.484 60.492 0.992 RESID 89 (F): CB 41.510 41.510 39.340 2.170 RESID 89 (F): H 7.102 7.102 7.797 -0.695 RESID 90 (E): N 120.506 120.506 120.351 0.155 RESID 90 (E): HA 3.724 3.724 3.731 -0.007 RESID 90 (E): C 179.102 179.102 178.774 0.328 RESID 90 (E): CA 61.857 61.857 59.449 2.408 RESID 90 (E): CB 30.784 30.784 29.104 1.680 RESID 90 (E): H 8.126 8.126 8.657 -0.531 RESID 91 (D): N 118.355 118.355 118.895 -0.540 RESID 91 (D): HA 4.235 4.235 4.343 -0.108 RESID 91 (D): C 180.067 180.067 178.245 1.822 RESID 91 (D): CA 58.304 58.304 57.388 0.916 RESID 91 (D): CB 41.026 41.026 40.475 0.551 RESID 91 (D): H 9.121 9.121 8.436 0.685 RESID 92 (A): N 121.718 121.718 121.134 0.584 RESID 92 (A): HA 4.072 4.072 4.117 -0.044 RESID 92 (A): C 181.131 181.131 179.271 1.860 RESID 92 (A): CA 55.845 55.845 54.948 0.897 RESID 92 (A): CB 20.099 20.099 18.408 1.691 RESID 92 (A): H 7.154 7.154 7.436 -0.282 RESID 93 (V): N 117.315 117.315 118.396 -1.081 RESID 93 (V): HA 3.415 3.415 3.583 -0.168 RESID 93 (V): C 178.908 178.908 177.572 1.336 RESID 93 (V): CA 67.754 67.754 65.852 1.902 RESID 93 (V): CB 32.349 32.349 31.296 1.053 RESID 93 (V): H 7.797 7.797 6.852 0.945 RESID 94 (R): N 116.826 116.826 119.375 -2.549 RESID 94 (R): HA 3.854 3.854 4.032 -0.178 RESID 94 (R): C 177.858 177.858 177.545 0.313 RESID 94 (R): CA 60.466 60.466 58.681 1.784 RESID 94 (R): CB 31.088 31.088 30.168 0.920 RESID 94 (R): H 8.154 8.154 8.017 0.137 RESID 95 (A): N 118.849 118.849 122.250 -3.401 RESID 95 (A): HA 4.293 4.293 4.172 0.121 RESID 95 (A): C 178.452 178.452 177.916 0.536 RESID 95 (A): CA 53.477 53.477 53.939 -0.462 RESID 95 (A): CB 20.147 20.147 19.094 1.053 RESID 95 (A): H 7.067 7.067 7.474 -0.407 RESID 96 (L): N 120.871 120.871 114.287 6.584 RESID 96 (L): HA 4.514 4.514 4.517 -0.003 RESID 96 (L): C 179.045 179.045 175.907 3.138 RESID 96 (L): CA 55.163 55.163 53.274 1.889 RESID 96 (L): CB 44.932 44.932 42.994 1.938 RESID 96 (L): H 7.396 7.396 7.358 0.038 RESID 97 (K): N 121.289 121.289 119.682 1.607 RESID 97 (K): HA 4.408 4.408 4.478 -0.070 RESID 97 (K): C 178.629 178.629 176.778 1.851 RESID 97 (K): CA 56.294 56.294 54.300 1.994 RESID 97 (K): CB 33.395 33.395 34.633 -1.238 RESID 97 (K): H 8.274 8.274 8.350 -0.076 RESID 98 (I): N 122.343 122.343 124.112 -1.769 RESID 98 (I): HA 3.065 3.065 3.708 -0.643 RESID 98 (I): C 178.406 178.406 176.891 1.515 RESID 98 (I): CA 66.294 66.294 63.408 2.885 RESID 98 (I): CB 38.162 38.162 36.978 1.184 RESID 98 (I): H 8.396 8.396 8.561 -0.165 RESID 99 (G): N 118.074 118.074 116.119 1.955 RESID 99 (G): C 174.605 174.605 174.086 0.519 RESID 99 (G): CA 46.173 46.173 44.447 1.726 RESID 99 (G): H 8.988 8.988 8.760 0.228 RESID 100 (D): N 121.984 121.984 122.056 -0.072 RESID 100 (D): HA 4.795 4.795 4.904 -0.109 RESID 100 (D): C 175.344 175.344 175.021 0.323 RESID 100 (D): CA 55.037 55.037 53.881 1.156 RESID 100 (D): CB 43.953 43.953 42.928 1.026 RESID 100 (D): H 7.978 7.978 8.530 -0.552 RESID 101 (I): N 117.483 117.483 120.263 -2.780 RESID 101 (I): HA 5.160 5.160 4.645 0.515 RESID 101 (I): C 178.147 178.147 175.767 2.380 RESID 101 (I): CA 60.336 60.336 60.202 0.134 RESID 101 (I): CB 41.293 41.293 41.363 -0.070 RESID 101 (I): H 8.048 8.048 8.306 -0.258 RESID 102 (S): N 126.778 126.778 124.653 2.125 RESID 102 (S): HA 4.526 4.526 4.987 -0.461 RESID 102 (S): C 172.735 172.735 173.342 -0.607 RESID 102 (S): CA 59.441 59.441 56.358 3.083 RESID 102 (S): CB 64.572 64.572 63.463 1.109 RESID 102 (S): H 9.722 9.722 9.069 0.653 RESID 103 (P): HA 4.819 4.819 4.539 0.280 RESID 103 (P): C 176.647 176.647 176.795 -0.148 RESID 103 (P): CA 63.128 63.128 62.540 0.588 RESID 103 (P): CB 33.439 33.439 32.373 1.066 RESID 104 (I): N 120.048 120.048 118.950 1.098 RESID 104 (I): HA 4.307 4.307 4.099 0.208 RESID 104 (I): C 178.021 178.021 176.433 1.588 RESID 104 (I): CA 65.141 65.141 62.069 3.072 RESID 104 (I): CB 38.970 38.970 38.050 0.920 RESID 104 (I): H 8.199 8.199 8.217 -0.018 RESID 105 (V): N 130.676 130.676 128.378 2.298 RESID 105 (V): HA 4.357 4.357 4.398 -0.041 RESID 105 (V): C 175.118 175.118 174.669 0.449 RESID 105 (V): CA 61.807 61.807 61.193 0.614 RESID 105 (V): CB 37.383 37.383 34.359 3.024 RESID 105 (V): H 9.285 9.285 8.794 0.491 RESID 106 (Q): N 128.464 128.464 127.418 1.046 RESID 106 (Q): HA 5.449 5.449 4.613 0.836 RESID 106 (Q): C 176.704 176.704 175.771 0.933 RESID 106 (Q): CA 56.060 56.060 56.988 -0.928 RESID 106 (Q): CB 31.032 31.032 29.052 1.980 RESID 106 (Q): H 8.900 8.900 8.878 0.022 RESID 107 (T): N 116.680 116.680 121.172 -4.492 RESID 107 (T): HA 4.978 4.978 4.665 0.313 RESID 107 (T): C 177.189 177.189 174.510 2.679 RESID 107 (T): CA 61.836 61.836 59.759 2.077 RESID 107 (T): CB 73.663 73.663 70.348 3.315 RESID 107 (T): H 9.275 9.275 9.162 0.113 RESID 108 (D): N 119.651 119.651 120.573 -0.922 RESID 108 (D): HA 4.578 4.578 4.485 0.093 RESID 108 (D): C 179.034 179.034 176.943 2.091 RESID 108 (D): CA 57.955 57.955 56.459 1.496 RESID 108 (D): CB 42.016 42.016 40.348 1.668 RESID 108 (D): H 8.945 8.945 8.710 0.235 RESID 109 (S): N 114.257 114.257 116.345 -2.088 RESID 109 (S): HA 4.642 4.642 4.434 0.208 RESID 109 (S): C 177.224 177.224 174.224 3.000 RESID 109 (S): CA 62.788 62.788 59.846 2.942 RESID 109 (S): CB 64.767 64.767 64.182 0.585 RESID 109 (S): H 8.968 8.968 8.453 0.515 RESID 110 (G): N 111.288 111.288 107.224 4.064 RESID 110 (G): C 169.468 169.468 172.082 -2.614 RESID 110 (G): CA 46.698 46.698 45.605 1.093 RESID 110 (G): H 7.829 7.829 7.965 -0.136 RESID 111 (L): N 122.506 122.506 122.201 0.305 RESID 111 (L): HA 5.371 5.371 5.173 0.198 RESID 111 (L): C 175.948 175.948 175.713 0.235 RESID 111 (L): CA 54.276 54.276 54.153 0.124 RESID 111 (L): CB 45.775 45.775 44.551 1.224 RESID 111 (L): H 8.143 8.143 8.620 -0.477 RESID 112 (H): N 119.518 119.518 122.685 -3.167 RESID 112 (H): HA 6.095 6.095 5.924 0.171 RESID 112 (H): C 179.186 179.186 174.821 4.365 RESID 112 (H): CA 55.380 55.380 54.804 0.576 RESID 112 (H): CB 33.838 33.838 33.562 0.276 RESID 112 (H): H 9.764 9.764 9.270 0.494 RESID 113 (I): N 113.128 113.128 119.161 -6.033 RESID 113 (I): HA 4.459 4.459 4.912 -0.453 RESID 113 (I): C 176.666 176.666 174.283 2.383 RESID 113 (I): CA 64.437 64.437 59.939 4.498 RESID 113 (I): CB 42.736 42.736 40.526 2.210 RESID 113 (I): H 8.117 8.117 8.504 -0.387 RESID 114 (I): N 125.121 125.121 122.603 2.518 RESID 114 (I): HA 4.770 4.770 5.349 -0.579 RESID 114 (I): C 173.792 173.792 174.340 -0.548 RESID 114 (I): CA 61.984 61.984 59.945 2.039 RESID 114 (I): CB 43.683 43.683 42.439 1.244 RESID 114 (I): H 8.604 8.604 8.885 -0.281 RESID 115 (K): N 127.966 127.966 123.284 4.682 RESID 115 (K): HA 5.173 5.173 5.426 -0.253 RESID 115 (K): C 177.267 177.267 175.012 2.255 RESID 115 (K): CA 54.375 54.375 54.176 0.199 RESID 115 (K): CB 36.513 36.513 36.431 0.082 RESID 115 (K): H 9.075 9.075 9.172 -0.097 RESID 116 (R): N 126.762 126.762 124.105 2.657 RESID 116 (R): HA 4.335 4.335 4.249 0.086 RESID 116 (R): C 176.109 176.109 175.832 0.277 RESID 116 (R): CA 58.823 58.823 57.213 1.610 RESID 116 (R): CB 31.857 31.857 31.147 0.710 RESID 116 (R): H 7.830 7.830 8.568 -0.738 RESID 117 (L): N 128.545 128.545 128.403 0.142 RESID 117 (L): HA 4.623 4.623 4.605 0.018 RESID 117 (L): C 176.857 176.857 175.507 1.350 RESID 117 (L): CA 55.992 55.992 55.463 0.529 RESID 117 (L): CB 45.139 45.139 44.359 0.780 RESID 117 (L): H 8.534 8.534 8.885 -0.351 N HA C CA CB H RESID 6 (E): 3.729 0.207 1.304 -0.201 2.060 0.072 RESID 7 (K): 5.165 0.249 1.488 0.046 3.323 -0.432 RESID 8 (L): 1.130 -0.439 2.324 1.016 -0.363 -0.819 RESID 9 (R): -3.324 0.997 2.335 2.205 2.303 -0.718 RESID 10 (A): -0.663 0.129 -1.000 0.446 2.169 -0.750 RESID 11 (A): -2.143 1.180 2.213 0.024 3.148 0.455 RESID 12 (H): -1.083 0.411 -0.292 1.585 5.324 1.558 RESID 13 (L): 6.124 -1.046 -0.078 2.997 -0.860 -0.331 RESID 14 (L): 1.562 -0.611 1.008 0.666 0.818 -0.699 RESID 15 (V): 1.451 -0.248 2.183 1.600 0.607 0.559 RESID 16 (K): -1.069 -0.087 0.416 2.737 4.474 -0.676 RESID 17 (F): -4.858 0.185 -0.228 2.494 0.181 0.355 RESID 18 (S): 1.725 -0.257 4.234 0.916 1.303 0.291 RESID 19 (G): ----- ----- 1.128 1.320 ----- ----- RESID 20 (S): 5.803 -0.039 -0.041 4.286 0.444 0.078 RESID 21 (R): 4.048 0.048 0.408 0.991 -0.658 0.474 RESID 22 (N): 2.097 0.222 ----- 0.291 0.757 0.655 RESID 23 (P): ----- -0.358 0.914 2.379 -0.975 ----- RESID 24 (V): 8.655 0.037 2.788 2.658 0.047 1.160 RESID 25 (S): 3.756 -0.705 2.983 3.913 -0.707 0.686 RESID 26 (R): 4.189 0.250 -1.321 0.746 0.264 -0.652 RESID 27 (R): 2.327 -0.446 0.155 0.365 2.551 -0.323 RESID 28 (T): 18.809 -0.201 0.958 0.193 0.308 -0.338 RESID 29 (G): -1.671 ----- 0.991 0.914 ----- -0.949 RESID 30 (D): 0.741 0.106 2.373 0.402 1.387 0.019 RESID 31 (S): 0.138 -0.442 5.070 1.153 -2.078 0.925 RESID 32 (T): 5.424 0.013 2.552 0.564 0.722 -0.145 RESID 33 (A): 1.531 -0.597 1.119 2.698 1.744 -0.174 RESID 34 (D): -3.339 0.028 1.067 -0.080 -0.261 0.262 RESID 35 (V): 4.117 -0.231 3.869 3.812 -0.887 -0.053 RESID 36 (T): 5.873 -0.197 0.564 3.105 0.650 1.437 RESID 37 (Y): 2.034 -0.337 0.878 1.857 2.817 0.535 RESID 38 (E): -4.515 0.020 2.110 1.832 1.760 1.400 RESID 39 (D): 0.128 0.060 1.435 0.624 0.700 -0.121 RESID 40 (A): 3.902 -0.219 0.653 1.137 1.054 0.343 RESID 41 (I): -0.254 -0.138 0.911 -0.791 -0.528 -0.155 RESID 42 (K): 2.375 0.036 1.723 1.989 1.994 -0.441 RESID 43 (E): 0.677 0.247 1.162 0.819 1.526 0.190 RESID 44 (L): 0.875 -0.023 0.985 0.454 1.418 0.628 RESID 45 (Q): 1.483 -0.084 1.068 1.798 0.722 0.606 RESID 46 (K): 1.199 0.066 1.972 0.819 0.333 0.232 RESID 47 (W): -1.367 -0.289 0.681 3.166 0.022 -0.490 RESID 48 (S): 1.195 0.036 1.128 2.006 ----- 0.258 RESID 49 (Q): -1.329 0.141 1.752 0.878 0.489 0.221 RESID 50 (R): 2.102 -0.246 0.252 1.491 1.605 -0.405 RESID 51 (I): 2.215 0.229 3.909 0.069 2.781 -0.546 RESID 52 (A): 3.716 0.068 2.343 2.288 0.362 1.077 RESID 53 (S): -2.697 0.078 0.398 0.850 0.615 -0.205 RESID 54 (G): 1.186 ----- 0.683 1.598 ----- -0.440 RESID 55 (E): 1.702 -0.077 0.789 1.412 1.426 0.186 RESID 56 (V): 0.282 0.066 0.679 -0.199 0.719 -0.114 RESID 57 (S): 4.927 -0.054 0.592 1.653 0.775 0.533 RESID 58 (F): 1.118 -0.497 0.615 2.813 2.269 0.243 RESID 59 (E): -2.095 -0.027 1.580 1.593 0.613 0.749 RESID 60 (E): 3.925 0.014 1.192 1.220 2.159 0.351 RESID 61 (A): 1.067 0.595 1.028 1.397 2.453 0.915 RESID 62 (A): -1.027 -0.341 1.149 1.426 -0.425 0.111 RESID 63 (S): 1.604 0.351 0.398 1.197 1.426 -0.058 RESID 64 (Q): -0.767 -0.297 1.492 0.815 1.606 0.063 RESID 65 (R): -1.481 0.025 -0.239 -2.546 1.770 -0.728 RESID 66 (S): -0.939 -0.422 1.705 1.290 2.712 0.826 RESID 67 (D): -0.394 0.513 0.036 0.047 2.856 0.606 RESID 68 (C): 7.328 -0.096 0.829 1.900 0.550 0.244 RESID 69 (G): 6.888 ----- 0.225 1.706 ----- -0.179 RESID 70 (S): 2.781 0.141 2.506 1.287 1.831 1.759 RESID 71 (Y): 7.884 -0.369 0.829 2.877 0.210 0.269 RESID 72 (A): 2.958 -0.190 0.673 0.962 1.012 -1.362 RESID 73 (S): 1.478 0.302 2.306 -0.812 0.039 0.218 RESID 74 (G): 4.118 ----- -0.351 3.049 ----- 0.449 RESID 75 (G): 19.068 ----- 2.560 0.573 ----- -0.216 RESID 76 (D): -0.737 -0.009 2.940 2.567 -0.158 -0.624 RESID 77 (L): 5.334 -0.193 1.997 2.469 1.274 0.327 RESID 78 (G): 1.881 ----- -1.298 0.402 ----- 1.181 RESID 79 (F): 0.405 1.340 4.007 0.135 3.624 0.920 RESID 80 (F): 3.154 0.143 0.921 1.082 1.319 0.297 RESID 81 (S): -0.471 -0.230 0.571 1.050 1.830 0.468 RESID 82 (S): -3.269 0.164 0.334 0.399 1.591 0.031 RESID 83 (G): 7.418 ----- 1.860 1.371 ----- 2.027 RESID 84 (E): -0.490 -0.120 1.837 3.457 2.297 -0.531 RESID 85 (M): 0.085 -0.115 1.368 -0.835 1.002 1.000 RESID 86 (M): -0.045 -0.326 1.252 3.833 1.716 0.137 RESID 87 (K): 3.156 0.691 -1.251 0.780 1.200 0.272 RESID 88 (P): ----- -0.134 1.726 1.538 0.541 ----- RESID 89 (F): -3.972 -0.494 0.062 0.992 2.170 -0.695 RESID 90 (E): 0.155 -0.007 0.328 2.408 1.680 -0.531 RESID 91 (D): -0.540 -0.108 1.822 0.916 0.551 0.685 RESID 92 (A): 0.584 -0.044 1.860 0.897 1.691 -0.282 RESID 93 (V): -1.081 -0.168 1.336 1.902 1.053 0.945 RESID 94 (R): -2.549 -0.178 0.313 1.784 0.920 0.137 RESID 95 (A): -3.401 0.121 0.536 -0.462 1.053 -0.407 RESID 96 (L): 6.584 -0.003 3.138 1.889 1.938 0.038 RESID 97 (K): 1.607 -0.070 1.851 1.994 -1.238 -0.076 RESID 98 (I): -1.769 -0.643 1.515 2.885 1.184 -0.165 RESID 99 (G): 1.955 ----- 0.519 1.726 ----- 0.228 RESID 100 (D): -0.072 -0.109 0.323 1.156 1.026 -0.552 RESID 101 (I): -2.780 0.515 2.380 0.134 -0.070 -0.258 RESID 102 (S): 2.125 -0.461 -0.607 3.083 1.109 0.653 RESID 103 (P): ----- 0.280 -0.148 0.588 1.066 ----- RESID 104 (I): 1.098 0.208 1.588 3.072 0.920 -0.018 RESID 105 (V): 2.298 -0.041 0.449 0.614 3.024 0.491 RESID 106 (Q): 1.046 0.836 0.933 -0.928 1.980 0.022 RESID 107 (T): -4.492 0.313 2.679 2.077 3.315 0.113 RESID 108 (D): -0.922 0.093 2.091 1.496 1.668 0.235 RESID 109 (S): -2.088 0.208 3.000 2.942 0.585 0.515 RESID 110 (G): 4.064 ----- -2.614 1.093 ----- -0.136 RESID 111 (L): 0.305 0.198 0.235 0.124 1.224 -0.477 RESID 112 (H): -3.167 0.171 4.365 0.576 0.276 0.494 RESID 113 (I): -6.033 -0.453 2.383 4.498 2.210 -0.387 RESID 114 (I): 2.518 -0.579 -0.548 2.039 1.244 -0.281 RESID 115 (K): 4.682 -0.253 2.255 0.199 0.082 -0.097 RESID 116 (R): 2.657 0.086 0.277 1.610 0.710 -0.738 RESID 117 (L): 0.142 0.018 1.350 0.529 0.780 -0.351 DATA CS_STAT_INFO N RMS: 4.069 ppm Count: 109 Average Difference: -1.463 +/- 3.814 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 103 Average Difference: 0.018 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.749 ppm Count: 112 Average Difference: -1.221 +/- 1.258 ppm DATA CS_STAT_INFO CA RMS: 1.809 ppm Count: 113 Average Difference: -1.360 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.672 ppm Count: 102 Average Difference: -1.172 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 109 Average Difference: -0.131 +/- 0.607 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (S): N 117.478 117.478 117.927 -0.449 RESID 5 (S): HA 4.393 4.393 4.157 0.236 RESID 5 (S): C 175.466 175.466 174.778 0.688 RESID 5 (S): CA 59.622 59.622 60.404 -0.782 RESID 5 (S): CB 64.896 64.896 62.982 1.914 RESID 5 (S): H 8.317 8.317 8.252 0.065 RESID 6 (E): N 123.783 123.783 117.374 6.409 RESID 6 (E): HA 4.278 4.278 4.273 0.005 RESID 6 (E): C 177.189 177.189 176.481 0.708 RESID 6 (E): CA 57.791 57.791 55.870 1.921 RESID 6 (E): CB 31.568 31.568 29.411 2.157 RESID 6 (E): H 8.359 8.359 8.236 0.123 RESID 7 (K): N 122.875 122.875 121.213 1.662 RESID 7 (K): HA 4.514 4.514 4.597 -0.083 RESID 7 (K): C 176.557 176.557 175.612 0.945 RESID 7 (K): CA 56.826 56.826 56.027 0.799 RESID 7 (K): CB 35.393 35.393 33.355 2.038 RESID 7 (K): H 8.193 8.193 7.489 0.704 RESID 8 (L): N 123.258 123.258 123.038 0.220 RESID 8 (L): HA 4.394 4.394 4.821 -0.427 RESID 8 (L): C 175.699 175.699 173.765 1.934 RESID 8 (L): CA 54.542 54.542 53.558 0.984 RESID 8 (L): CB 46.512 46.512 46.295 0.217 RESID 8 (L): H 8.265 8.265 8.749 -0.484 RESID 9 (R): N 117.197 117.197 119.871 -2.674 RESID 9 (R): HA 4.604 4.604 4.626 -0.022 RESID 9 (R): C 175.633 175.633 173.609 2.024 RESID 9 (R): CA 57.175 57.175 55.118 2.057 RESID 9 (R): CB 35.420 35.420 32.577 2.843 RESID 9 (R): H 7.759 7.759 8.490 -0.731 RESID 10 (A): N 126.954 126.954 127.165 -0.211 RESID 10 (A): HA 5.140 5.140 5.186 -0.046 RESID 10 (A): C 174.004 174.004 174.753 -0.749 RESID 10 (A): CA 51.867 51.867 50.933 0.934 RESID 10 (A): CB 25.007 25.007 23.370 1.637 RESID 10 (A): H 7.637 7.637 8.424 -0.787 RESID 11 (A): N 122.081 122.081 121.715 0.366 RESID 11 (A): HA 5.790 5.790 4.581 1.209 RESID 11 (A): C 177.446 177.446 174.851 2.595 RESID 11 (A): CA 50.276 50.276 49.996 0.280 RESID 11 (A): CB 23.621 23.621 20.581 3.040 RESID 11 (A): H 8.991 8.991 8.787 0.204 RESID 12 (H): N 118.002 118.002 119.240 -1.238 RESID 12 (H): HA 6.129 6.129 5.705 0.424 RESID 12 (H): C 172.689 172.689 172.833 -0.144 RESID 12 (H): CA 55.096 55.096 53.458 1.638 RESID 12 (H): CB 38.732 38.732 33.255 5.478 RESID 12 (H): H 9.489 9.489 7.918 1.571 RESID 13 (L): N 126.276 126.276 120.183 6.093 RESID 13 (L): HA 3.906 3.906 5.026 -1.120 RESID 13 (L): C 174.163 174.163 174.594 -0.431 RESID 13 (L): CA 56.703 56.703 53.709 2.994 RESID 13 (L): CB 45.567 45.567 46.382 -0.815 RESID 13 (L): H 8.866 8.866 9.138 -0.272 RESID 14 (L): N 127.134 127.134 126.578 0.556 RESID 14 (L): HA 4.738 4.738 5.403 -0.665 RESID 14 (L): C 175.626 175.626 174.486 1.140 RESID 14 (L): CA 53.603 53.603 53.472 0.131 RESID 14 (L): CB 45.695 45.695 44.732 0.963 RESID 14 (L): H 7.762 7.762 8.555 -0.793 RESID 15 (V): N 129.450 129.450 127.592 1.858 RESID 15 (V): HA 4.410 4.410 4.376 0.034 RESID 15 (V): C 177.055 177.055 174.729 2.326 RESID 15 (V): CA 62.841 62.841 60.856 1.985 RESID 15 (V): CB 34.389 34.389 33.791 0.598 RESID 15 (V): H 9.667 9.667 8.869 0.798 RESID 16 (K): N 127.188 127.188 128.943 -1.755 RESID 16 (K): HA 4.482 4.482 4.455 0.027 RESID 16 (K): C 176.034 176.034 175.268 0.766 RESID 16 (K): CA 58.166 58.166 55.315 2.851 RESID 16 (K): CB 37.794 37.794 33.522 4.272 RESID 16 (K): H 9.138 9.138 8.490 0.648 RESID 17 (F): N 117.138 117.138 120.369 -3.231 RESID 17 (F): HA 5.254 5.254 4.826 0.428 RESID 17 (F): C 176.588 176.588 176.537 0.051 RESID 17 (F): CA 57.588 57.588 55.597 1.990 RESID 17 (F): CB 40.359 40.359 40.013 0.346 RESID 17 (F): H 8.617 8.617 7.773 0.844 RESID 18 (S): N 120.047 120.047 117.719 2.328 RESID 18 (S): HA 4.019 4.019 4.356 -0.337 RESID 18 (S): C 180.099 180.099 176.283 3.816 RESID 18 (S): CA 62.865 62.865 61.487 1.378 RESID 18 (S): CB 64.300 64.300 63.235 1.065 RESID 18 (S): H 9.437 9.437 9.097 0.340 RESID 19 (G): C 175.458 175.458 174.732 0.726 RESID 19 (G): CA 45.782 45.782 44.610 1.172 RESID 20 (S): N 120.550 120.550 115.061 5.489 RESID 20 (S): HA 3.839 3.839 3.874 -0.035 RESID 20 (S): C 174.702 174.702 174.965 -0.263 RESID 20 (S): CA 62.099 62.099 57.772 4.327 RESID 20 (S): CB 65.081 65.081 64.163 0.918 RESID 20 (S): H 7.236 7.236 7.264 -0.028 RESID 21 (R): N 123.998 123.998 118.158 5.840 RESID 21 (R): HA 4.063 4.063 4.150 -0.087 RESID 21 (R): C 177.005 177.005 175.937 1.068 RESID 21 (R): CA 59.595 59.595 57.355 2.240 RESID 21 (R): CB 30.106 30.106 30.506 -0.400 RESID 21 (R): H 8.544 8.544 8.112 0.432 RESID 22 (N): N 116.403 116.403 116.788 -0.385 RESID 22 (N): HA 5.264 5.264 4.952 0.312 RESID 22 (N): CA 50.820 50.820 51.138 -0.318 RESID 22 (N): CB 40.496 40.496 40.176 0.320 RESID 22 (N): H 8.412 8.412 7.483 0.929 RESID 23 (P): HA 4.338 4.338 4.666 -0.328 RESID 23 (P): C 176.381 176.381 175.218 1.163 RESID 23 (P): CA 64.564 64.564 62.636 1.928 RESID 23 (P): CB 29.310 29.310 30.313 -1.003 RESID 24 (V): N 126.905 126.905 115.228 11.677 RESID 24 (V): HA 4.348 4.348 4.463 -0.115 RESID 24 (V): C 176.393 176.393 174.070 2.323 RESID 24 (V): CA 62.839 62.839 59.448 3.391 RESID 24 (V): CB 35.986 35.986 35.273 0.713 RESID 24 (V): H 8.810 8.810 7.498 1.312 RESID 25 (S): N 121.164 121.164 119.708 1.456 RESID 25 (S): HA 4.296 4.296 4.960 -0.664 RESID 25 (S): C 178.264 178.264 175.315 2.949 RESID 25 (S): CA 59.682 59.682 55.354 4.328 RESID 25 (S): CB 64.553 64.553 65.564 -1.011 RESID 25 (S): H 8.657 8.657 7.869 0.788 RESID 26 (R): N 129.578 129.578 124.448 5.130 RESID 26 (R): HA 4.344 4.344 3.939 0.405 RESID 26 (R): C 176.541 176.541 177.423 -0.882 RESID 26 (R): CA 57.260 57.260 57.804 -0.544 RESID 26 (R): CB 29.882 29.882 29.208 0.674 RESID 26 (R): H 8.837 8.837 8.966 -0.129 RESID 27 (R): N 119.514 119.514 116.333 3.181 RESID 27 (R): HA 3.790 3.790 4.409 -0.619 RESID 27 (R): C 177.905 177.905 176.843 1.062 RESID 27 (R): CA 58.816 58.816 58.169 0.647 RESID 27 (R): CB 33.064 33.064 30.446 2.618 RESID 27 (R): H 7.439 7.439 7.663 -0.224 RESID 28 (T): N 127.221 127.221 106.589 20.632 RESID 28 (T): HA 4.258 4.258 4.467 -0.209 RESID 28 (T): C 177.078 177.078 175.747 1.331 RESID 28 (T): CA 62.291 62.291 62.033 0.258 RESID 28 (T): CB 71.224 71.224 71.736 -0.512 RESID 28 (T): H 7.088 7.088 7.580 -0.492 RESID 29 (G): N 110.483 110.483 111.457 -0.974 RESID 29 (G): C 174.471 174.471 173.731 0.740 RESID 29 (G): CA 46.469 46.469 45.880 0.589 RESID 29 (G): H 7.678 7.678 8.744 -1.066 RESID 30 (D): N 120.302 120.302 118.725 1.577 RESID 30 (D): HA 4.763 4.763 4.876 -0.113 RESID 30 (D): C 177.147 177.147 174.690 2.457 RESID 30 (D): CA 54.763 54.763 54.082 0.681 RESID 30 (D): CB 42.950 42.950 42.114 0.836 RESID 30 (D): H 8.128 8.128 8.075 0.053 RESID 31 (S): N 113.726 113.726 113.437 0.289 RESID 31 (S): HA 4.629 4.629 4.915 -0.286 RESID 31 (S): C 178.127 178.127 173.241 4.886 RESID 31 (S): CA 58.869 58.869 57.902 0.967 RESID 31 (S): CB 64.796 64.796 66.719 -1.923 RESID 31 (S): H 8.633 8.633 7.709 0.924 RESID 32 (T): N 120.655 120.655 117.373 3.282 RESID 32 (T): HA 4.589 4.589 4.765 -0.176 RESID 32 (T): C 176.368 176.368 173.548 2.820 RESID 32 (T): CA 62.892 62.892 61.723 1.169 RESID 32 (T): CB 69.624 69.624 69.048 0.576 RESID 32 (T): H 8.397 8.397 8.981 -0.584 RESID 33 (A): N 124.923 124.923 123.628 1.295 RESID 33 (A): HA 3.795 3.795 4.350 -0.555 RESID 33 (A): C 177.708 177.708 176.570 1.138 RESID 33 (A): CA 55.828 55.828 52.447 3.381 RESID 33 (A): CB 19.849 19.849 17.863 1.986 RESID 33 (A): H 8.251 8.251 8.528 -0.277 RESID 34 (D): N 114.016 114.016 116.552 -2.536 RESID 34 (D): HA 4.731 4.731 4.628 0.103 RESID 34 (D): C 176.973 176.973 176.589 0.384 RESID 34 (D): CA 54.581 54.581 53.922 0.659 RESID 34 (D): CB 41.900 41.900 42.283 -0.383 RESID 34 (D): H 8.398 8.398 7.763 0.635 RESID 35 (V): N 123.637 123.637 120.346 3.291 RESID 35 (V): HA 4.260 4.260 4.545 -0.285 RESID 35 (V): C 177.725 177.725 174.535 3.190 RESID 35 (V): CA 63.492 63.492 60.064 3.428 RESID 35 (V): CB 33.757 33.757 33.603 0.154 RESID 35 (V): H 7.323 7.323 7.396 -0.073 RESID 36 (T): N 121.552 121.552 118.648 2.904 RESID 36 (T): HA 4.642 4.642 4.825 -0.183 RESID 36 (T): C 176.268 176.268 175.730 0.538 RESID 36 (T): CA 62.597 62.597 59.940 2.657 RESID 36 (T): CB 72.388 72.388 71.410 0.978 RESID 36 (T): H 9.078 9.078 8.587 0.491 RESID 37 (Y): N 122.486 122.486 119.386 3.100 RESID 37 (Y): HA 3.434 3.434 3.657 -0.223 RESID 37 (Y): C 177.216 177.216 177.114 0.102 RESID 37 (Y): CA 63.041 63.041 60.480 2.561 RESID 37 (Y): CB 39.494 39.494 36.398 3.096 RESID 37 (Y): H 9.247 9.247 8.824 0.423 RESID 38 (E): N 116.626 116.626 119.912 -3.286 RESID 38 (E): HA 3.679 3.679 3.494 0.185 RESID 38 (E): C 180.453 180.453 178.910 1.543 RESID 38 (E): CA 61.445 61.445 59.599 1.846 RESID 38 (E): CB 30.159 30.159 28.770 1.389 RESID 38 (E): H 8.782 8.782 7.912 0.870 RESID 39 (D): N 120.670 120.670 120.034 0.636 RESID 39 (D): HA 4.372 4.372 4.273 0.099 RESID 39 (D): C 180.015 180.015 178.480 1.535 RESID 39 (D): CA 58.219 58.219 57.242 0.977 RESID 39 (D): CB 41.234 41.234 40.529 0.705 RESID 39 (D): H 7.916 7.916 7.938 -0.022 RESID 40 (A): N 126.126 126.126 122.937 3.189 RESID 40 (A): HA 3.840 3.840 4.087 -0.247 RESID 40 (A): C 179.923 179.923 179.340 0.583 RESID 40 (A): CA 56.345 56.345 55.086 1.259 RESID 40 (A): CB 19.853 19.853 18.732 1.121 RESID 40 (A): H 8.318 8.318 8.099 0.219 RESID 41 (I): N 118.850 118.850 118.959 -0.109 RESID 41 (I): HA 3.468 3.468 3.531 -0.063 RESID 41 (I): C 179.106 179.106 178.156 0.950 RESID 41 (I): CA 64.379 64.379 65.233 -0.854 RESID 41 (I): CB 37.291 37.291 37.828 -0.537 RESID 41 (I): H 8.151 8.151 8.287 -0.136 RESID 42 (K): N 120.585 120.585 118.355 2.230 RESID 42 (K): HA 3.984 3.984 3.836 0.148 RESID 42 (K): C 180.883 180.883 178.681 2.202 RESID 42 (K): CA 60.885 60.885 59.942 0.943 RESID 42 (K): CB 33.541 33.541 32.006 1.535 RESID 42 (K): H 7.519 7.519 8.316 -0.797 RESID 43 (E): N 121.167 121.167 120.406 0.761 RESID 43 (E): HA 4.316 4.316 3.950 0.366 RESID 43 (E): C 179.969 179.969 178.729 1.240 RESID 43 (E): CA 60.006 60.006 59.319 0.687 RESID 43 (E): CB 30.741 30.741 29.364 1.377 RESID 43 (E): H 7.911 7.911 7.658 0.253 RESID 44 (L): N 121.081 121.081 120.703 0.378 RESID 44 (L): HA 4.191 4.191 4.224 -0.033 RESID 44 (L): C 180.778 180.778 179.662 1.116 RESID 44 (L): CA 58.933 58.933 58.469 0.464 RESID 44 (L): CB 42.885 42.885 41.503 1.382 RESID 44 (L): H 8.424 8.424 7.786 0.638 RESID 45 (Q): N 121.129 121.129 119.123 2.006 RESID 45 (Q): HA 4.029 4.029 4.175 -0.146 RESID 45 (Q): C 179.911 179.911 178.982 0.929 RESID 45 (Q): CA 60.359 60.359 58.236 2.123 RESID 45 (Q): CB 29.022 29.022 28.275 0.747 RESID 45 (Q): H 8.971 8.971 8.302 0.669 RESID 46 (K): N 121.830 121.830 120.901 0.929 RESID 46 (K): HA 4.007 4.007 3.964 0.043 RESID 46 (K): C 180.898 180.898 178.772 2.126 RESID 46 (K): CA 60.644 60.644 59.665 0.979 RESID 46 (K): CB 32.464 32.464 32.120 0.344 RESID 46 (K): H 7.769 7.769 7.465 0.304 RESID 47 (W): N 119.737 119.737 121.215 -1.478 RESID 47 (W): HA 3.956 3.956 4.233 -0.277 RESID 47 (W): C 179.173 179.173 178.417 0.756 RESID 47 (W): CA 63.046 63.046 59.639 3.407 RESID 47 (W): CB 29.615 29.615 29.633 -0.018 RESID 47 (W): H 8.002 8.002 8.151 -0.149 RESID 48 (S): N 114.940 114.940 113.630 1.310 RESID 48 (S): HA 4.072 4.072 3.995 0.077 RESID 48 (S): C 178.249 178.249 177.022 1.227 RESID 48 (S): CA 63.707 63.707 61.070 2.637 RESID 48 (S): H 8.901 8.901 8.907 -0.006 RESID 49 (Q): N 121.411 121.411 122.593 -1.182 RESID 49 (Q): HA 4.197 4.197 4.059 0.138 RESID 49 (Q): C 179.809 179.809 178.004 1.805 RESID 49 (Q): CA 59.859 59.859 58.921 0.938 RESID 49 (Q): CB 29.193 29.193 28.699 0.494 RESID 49 (Q): H 7.950 7.950 7.647 0.303 RESID 50 (R): N 121.809 121.809 120.040 1.769 RESID 50 (R): HA 4.051 4.051 4.356 -0.305 RESID 50 (R): C 179.464 179.464 179.305 0.159 RESID 50 (R): CA 61.047 61.047 59.556 1.491 RESID 50 (R): CB 31.993 31.993 30.491 1.502 RESID 50 (R): H 7.834 7.834 8.174 -0.340 RESID 51 (I): N 120.569 120.569 119.159 1.410 RESID 51 (I): HA 4.488 4.488 4.123 0.365 RESID 51 (I): C 181.848 181.848 178.059 3.789 RESID 51 (I): CA 64.563 64.563 64.691 -0.128 RESID 51 (I): CB 40.693 40.693 37.877 2.816 RESID 51 (I): H 8.127 8.127 8.734 -0.607 RESID 52 (A): N 124.538 124.538 120.469 4.069 RESID 52 (A): HA 4.209 4.209 4.124 0.085 RESID 52 (A): C 181.120 181.120 178.854 2.266 RESID 52 (A): CA 56.419 56.419 54.295 2.124 RESID 52 (A): CB 19.416 19.416 18.992 0.424 RESID 52 (A): H 8.526 8.526 7.515 1.011 RESID 53 (S): N 111.097 111.097 113.765 -2.668 RESID 53 (S): HA 4.428 4.428 4.321 0.107 RESID 53 (S): C 176.608 176.608 176.238 0.370 RESID 53 (S): CA 60.248 60.248 59.429 0.819 RESID 53 (S): CB 65.098 65.098 64.352 0.746 RESID 53 (S): H 8.124 8.124 8.329 -0.205 RESID 54 (G): N 110.581 110.581 109.022 1.559 RESID 54 (G): C 175.699 175.699 175.059 0.640 RESID 54 (G): CA 46.431 46.431 44.844 1.587 RESID 54 (G): H 7.904 7.904 8.345 -0.441 RESID 55 (E): N 122.231 122.231 120.523 1.708 RESID 55 (E): HA 4.003 4.003 4.110 -0.107 RESID 55 (E): C 177.647 177.647 176.833 0.814 RESID 55 (E): CA 60.088 60.088 58.650 1.438 RESID 55 (E): CB 31.623 31.623 30.175 1.448 RESID 55 (E): H 8.204 8.204 7.844 0.360 RESID 56 (V): N 111.615 111.615 112.839 -1.224 RESID 56 (V): HA 4.579 4.579 4.541 0.038 RESID 56 (V): C 175.225 175.225 174.745 0.480 RESID 56 (V): CA 59.684 59.684 59.797 -0.113 RESID 56 (V): CB 36.533 36.533 35.471 1.062 RESID 56 (V): H 7.274 7.274 7.406 -0.132 RESID 57 (S): N 119.532 119.532 116.611 2.921 RESID 57 (S): HA 4.692 4.692 4.534 0.158 RESID 57 (S): C 176.092 176.092 175.461 0.631 RESID 57 (S): CA 58.189 58.189 57.864 0.325 RESID 57 (S): CB 66.447 66.447 64.993 1.454 RESID 57 (S): H 8.637 8.637 8.387 0.250 RESID 58 (F): N 123.609 123.609 121.820 1.789 RESID 58 (F): HA 3.654 3.654 4.239 -0.585 RESID 58 (F): C 177.469 177.469 176.968 0.501 RESID 58 (F): CA 63.857 63.857 60.115 3.742 RESID 58 (F): CB 40.966 40.966 38.766 2.200 RESID 58 (F): H 9.326 9.326 9.000 0.326 RESID 59 (E): N 116.994 116.994 119.564 -2.570 RESID 59 (E): HA 4.205 4.205 4.156 0.049 RESID 59 (E): C 180.852 180.852 179.218 1.634 RESID 59 (E): CA 61.367 61.367 59.850 1.517 RESID 59 (E): CB 29.830 29.830 29.221 0.609 RESID 59 (E): H 9.464 9.464 8.682 0.782 RESID 60 (E): N 122.452 122.452 118.541 3.911 RESID 60 (E): HA 4.023 4.023 3.978 0.045 RESID 60 (E): C 179.899 179.899 178.633 1.266 RESID 60 (E): CA 60.013 60.013 58.926 1.087 RESID 60 (E): CB 31.185 31.185 29.002 2.183 RESID 60 (E): H 7.978 7.978 7.587 0.391 RESID 61 (A): N 123.053 123.053 121.734 1.319 RESID 61 (A): HA 3.581 3.581 2.930 0.651 RESID 61 (A): C 179.854 179.854 178.876 0.978 RESID 61 (A): CA 55.881 55.881 54.412 1.469 RESID 61 (A): CB 20.060 20.060 17.515 2.546 RESID 61 (A): H 8.157 8.157 7.071 1.086 RESID 62 (A): N 120.029 120.029 120.883 -0.854 RESID 62 (A): HA 3.552 3.552 3.944 -0.392 RESID 62 (A): C 181.080 181.080 179.991 1.089 RESID 62 (A): CA 56.418 56.418 54.976 1.442 RESID 62 (A): CB 18.042 18.042 18.502 -0.460 RESID 62 (A): H 8.540 8.540 8.317 0.223 RESID 63 (S): N 113.010 113.010 112.737 0.273 RESID 63 (S): HA 4.766 4.766 4.346 0.420 RESID 63 (S): C 176.299 176.299 176.187 0.112 RESID 63 (S): CA 62.414 62.414 62.057 0.357 RESID 63 (S): CB 64.687 64.687 63.137 1.550 RESID 63 (S): H 8.013 8.013 8.243 -0.230 RESID 64 (Q): N 115.830 115.830 117.646 -1.816 RESID 64 (Q): HA 4.130 4.130 4.259 -0.129 RESID 64 (Q): C 178.579 178.579 178.130 0.449 RESID 64 (Q): CA 58.366 58.366 58.381 -0.015 RESID 64 (Q): CB 31.376 31.376 29.259 2.117 RESID 64 (Q): H 7.496 7.496 7.412 0.084 RESID 65 (R): N 115.716 115.716 117.032 -1.316 RESID 65 (R): HA 4.461 4.461 4.536 -0.075 RESID 65 (R): C 176.601 176.601 176.625 -0.024 RESID 65 (R): CA 52.631 52.631 55.211 -2.580 RESID 65 (R): CB 32.656 32.656 31.153 1.503 RESID 65 (R): H 7.693 7.693 8.568 -0.875 RESID 66 (S): N 114.680 114.680 115.886 -1.206 RESID 66 (S): HA 4.222 4.222 4.683 -0.461 RESID 66 (S): C 177.034 177.034 175.069 1.965 RESID 66 (S): CA 59.677 59.677 58.348 1.329 RESID 66 (S): CB 65.786 65.786 63.476 2.310 RESID 66 (S): H 8.528 8.528 7.728 0.800 RESID 67 (D): N 123.612 123.612 125.547 -1.935 RESID 67 (D): HA 4.899 4.899 4.405 0.494 RESID 67 (D): C 176.674 176.674 176.611 0.063 RESID 67 (D): CA 55.991 55.991 56.734 -0.743 RESID 67 (D): CB 43.657 43.657 41.356 2.301 RESID 67 (D): H 9.645 9.645 8.824 0.821 RESID 68 (C): N 124.716 124.716 118.364 6.352 RESID 68 (C): HA 4.445 4.445 4.507 -0.062 RESID 68 (C): C 177.747 177.747 177.145 0.602 RESID 68 (C): CA 60.118 60.118 59.356 0.762 RESID 68 (C): CB 30.459 30.459 29.396 1.062 RESID 68 (C): H 7.903 7.903 7.713 0.190 RESID 69 (G): N 118.503 118.503 112.278 6.225 RESID 69 (G): C 175.872 175.872 175.327 0.545 RESID 69 (G): CA 48.942 48.942 47.507 1.435 RESID 69 (G): H 8.811 8.811 9.040 -0.229 RESID 70 (S): N 120.316 120.316 117.823 2.493 RESID 70 (S): HA 4.245 4.245 4.076 0.169 RESID 70 (S): C 178.404 178.404 176.005 2.399 RESID 70 (S): CA 61.611 61.611 60.315 1.296 RESID 70 (S): CB 64.297 64.297 62.507 1.790 RESID 70 (S): H 9.556 9.556 7.818 1.738 RESID 71 (Y): N 129.376 129.376 121.683 7.693 RESID 71 (Y): HA 4.031 4.031 4.281 -0.250 RESID 71 (Y): C 177.613 177.613 176.903 0.710 RESID 71 (Y): CA 62.392 62.392 59.559 2.833 RESID 71 (Y): CB 36.797 36.797 36.406 0.392 RESID 71 (Y): H 8.584 8.584 8.449 0.135 RESID 72 (A): N 122.673 122.673 120.592 2.081 RESID 72 (A): HA 3.645 3.645 3.739 -0.094 RESID 72 (A): C 179.011 179.011 178.478 0.533 RESID 72 (A): CA 54.290 54.290 53.746 0.544 RESID 72 (A): CB 19.121 19.121 17.999 1.122 RESID 72 (A): H 5.645 5.645 7.075 -1.430 RESID 73 (S): N 114.496 114.496 111.950 2.546 RESID 73 (S): HA 4.782 4.782 4.511 0.271 RESID 73 (S): C 177.320 177.320 174.198 3.122 RESID 73 (S): CA 57.287 57.287 57.249 0.038 RESID 73 (S): CB 64.538 64.538 63.981 0.557 RESID 73 (S): H 7.654 7.654 7.359 0.295 RESID 74 (G): N 112.182 112.182 108.510 3.672 RESID 74 (G): C 174.379 174.379 175.048 -0.669 RESID 74 (G): CA 48.434 48.434 45.209 3.225 RESID 74 (G): H 7.933 7.933 7.391 0.542 RESID 75 (G): N 126.463 126.463 108.632 17.831 RESID 75 (G): C 175.121 175.121 172.311 2.810 RESID 75 (G): CA 46.072 46.072 45.183 0.889 RESID 75 (G): H 7.994 7.994 8.417 -0.423 RESID 76 (D): N 118.815 118.815 121.593 -2.778 RESID 76 (D): HA 4.414 4.414 4.522 -0.108 RESID 76 (D): C 177.362 177.362 174.353 3.009 RESID 76 (D): CA 56.123 56.123 53.429 2.694 RESID 76 (D): CB 42.451 42.451 42.862 -0.411 RESID 76 (D): H 6.956 6.956 7.589 -0.633 RESID 77 (L): N 128.720 128.720 123.168 5.552 RESID 77 (L): HA 4.355 4.355 4.414 -0.059 RESID 77 (L): C 179.412 179.412 177.086 2.326 RESID 77 (L): CA 56.134 56.134 53.340 2.795 RESID 77 (L): CB 44.842 44.842 43.114 1.728 RESID 77 (L): H 8.694 8.694 7.938 0.756 RESID 78 (G): N 109.695 109.695 107.917 1.778 RESID 78 (G): C 173.473 173.473 174.727 -1.254 RESID 78 (G): CA 45.346 45.346 45.316 0.029 RESID 78 (G): H 8.682 8.682 7.915 0.767 RESID 79 (F): N 115.646 115.646 114.750 0.896 RESID 79 (F): HA 5.219 5.219 4.413 0.806 RESID 79 (F): C 178.904 178.904 175.301 3.603 RESID 79 (F): CA 59.456 59.456 59.367 0.090 RESID 79 (F): CB 41.817 41.817 38.112 3.705 RESID 79 (F): H 8.203 8.203 7.504 0.699 RESID 80 (F): N 119.508 119.508 118.433 1.075 RESID 80 (F): HA 5.137 5.137 5.106 0.031 RESID 80 (F): C 174.331 174.331 173.486 0.845 RESID 80 (F): CA 56.896 56.896 55.814 1.082 RESID 80 (F): CB 42.463 42.463 41.864 0.599 RESID 80 (F): H 9.112 9.112 9.251 -0.139 RESID 81 (S): N 116.578 116.578 114.847 1.731 RESID 81 (S): HA 4.957 4.957 4.972 -0.015 RESID 81 (S): C 176.191 176.191 176.198 -0.007 RESID 81 (S): CA 58.065 58.065 56.483 1.581 RESID 81 (S): CB 66.514 66.514 66.055 0.459 RESID 81 (S): H 8.930 8.930 8.971 -0.041 RESID 82 (S): N 118.715 118.715 118.546 0.169 RESID 82 (S): HA 4.420 4.420 4.092 0.328 RESID 82 (S): C 176.946 176.946 176.227 0.719 RESID 82 (S): CA 60.988 60.988 61.090 -0.102 RESID 82 (S): CB 64.242 64.242 62.867 1.375 RESID 82 (S): H 8.751 8.751 8.500 0.251 RESID 83 (G): N 117.069 117.069 109.337 7.732 RESID 83 (G): C 175.628 175.628 173.305 2.323 RESID 83 (G): CA 46.632 46.632 44.757 1.875 RESID 83 (G): H 10.009 10.009 8.460 1.549 RESID 84 (E): N 120.322 120.322 122.896 -2.574 RESID 84 (E): HA 4.231 4.231 4.471 -0.240 RESID 84 (E): C 178.456 178.456 176.435 2.021 RESID 84 (E): CA 59.727 59.727 56.980 2.747 RESID 84 (E): CB 32.721 32.721 30.831 1.890 RESID 84 (E): H 7.812 7.812 8.199 -0.387 RESID 85 (M): N 117.156 117.156 115.646 1.510 RESID 85 (M): HA 4.569 4.569 4.686 -0.117 RESID 85 (M): C 176.991 176.991 175.249 1.742 RESID 85 (M): CA 53.174 53.174 53.792 -0.618 RESID 85 (M): CB 34.386 34.386 33.888 0.498 RESID 85 (M): H 8.601 8.601 7.715 0.886 RESID 86 (M): N 119.413 119.413 119.436 -0.023 RESID 86 (M): HA 4.273 4.273 4.372 -0.099 RESID 86 (M): C 178.979 178.979 177.501 1.478 RESID 86 (M): CA 58.320 58.320 55.588 2.732 RESID 86 (M): CB 34.339 34.339 32.798 1.541 RESID 86 (M): H 8.413 8.413 8.239 0.174 RESID 87 (K): N 126.834 126.834 124.129 2.705 RESID 87 (K): HA 4.740 4.740 4.046 0.694 RESID 87 (K): C 175.267 175.267 176.675 -1.408 RESID 87 (K): CA 62.461 62.461 61.332 1.129 RESID 87 (K): CB 31.435 31.435 30.879 0.556 RESID 87 (K): H 9.099 9.099 8.845 0.254 RESID 88 (P): HA 4.465 4.465 4.325 0.140 RESID 88 (P): C 180.671 180.671 178.390 2.281 RESID 88 (P): CA 66.743 66.743 65.402 1.341 RESID 88 (P): CB 32.256 32.256 31.148 1.107 RESID 89 (F): N 116.583 116.583 119.944 -3.361 RESID 89 (F): HA 3.647 3.647 4.147 -0.500 RESID 89 (F): C 177.086 177.086 177.055 0.031 RESID 89 (F): CA 61.484 61.484 61.096 0.388 RESID 89 (F): CB 41.510 41.510 39.048 2.462 RESID 89 (F): H 7.102 7.102 7.891 -0.789 RESID 90 (E): N 120.506 120.506 119.420 1.086 RESID 90 (E): HA 3.724 3.724 3.890 -0.166 RESID 90 (E): C 179.102 179.102 178.336 0.766 RESID 90 (E): CA 61.857 61.857 59.738 2.119 RESID 90 (E): CB 30.784 30.784 29.277 1.507 RESID 90 (E): H 8.126 8.126 8.767 -0.641 RESID 91 (D): N 118.355 118.355 119.390 -1.035 RESID 91 (D): HA 4.235 4.235 4.391 -0.156 RESID 91 (D): C 180.067 180.067 178.145 1.922 RESID 91 (D): CA 58.304 58.304 57.459 0.845 RESID 91 (D): CB 41.026 41.026 40.667 0.359 RESID 91 (D): H 9.121 9.121 8.180 0.941 RESID 92 (A): N 121.718 121.718 121.098 0.620 RESID 92 (A): HA 4.072 4.072 4.158 -0.086 RESID 92 (A): C 181.131 181.131 179.517 1.614 RESID 92 (A): CA 55.845 55.845 54.623 1.222 RESID 92 (A): CB 20.099 20.099 18.373 1.726 RESID 92 (A): H 7.154 7.154 7.297 -0.143 RESID 93 (V): N 117.315 117.315 118.360 -1.045 RESID 93 (V): HA 3.415 3.415 3.463 -0.048 RESID 93 (V): C 178.908 178.908 177.951 0.957 RESID 93 (V): CA 67.754 67.754 66.230 1.524 RESID 93 (V): CB 32.349 32.349 31.527 0.822 RESID 93 (V): H 7.797 7.797 7.397 0.400 RESID 94 (R): N 116.826 116.826 118.488 -1.662 RESID 94 (R): HA 3.854 3.854 4.146 -0.292 RESID 94 (R): C 177.858 177.858 178.687 -0.829 RESID 94 (R): CA 60.466 60.466 58.923 1.543 RESID 94 (R): CB 31.088 31.088 29.454 1.634 RESID 94 (R): H 8.154 8.154 8.072 0.082 RESID 95 (A): N 118.849 118.849 122.743 -3.894 RESID 95 (A): HA 4.293 4.293 4.196 0.097 RESID 95 (A): C 178.452 178.452 178.054 0.398 RESID 95 (A): CA 53.477 53.477 54.020 -0.543 RESID 95 (A): CB 20.147 20.147 18.854 1.293 RESID 95 (A): H 7.067 7.067 7.478 -0.411 RESID 96 (L): N 120.871 120.871 115.190 5.681 RESID 96 (L): HA 4.514 4.514 4.532 -0.018 RESID 96 (L): C 179.045 179.045 175.534 3.511 RESID 96 (L): CA 55.163 55.163 53.614 1.549 RESID 96 (L): CB 44.932 44.932 42.506 2.426 RESID 96 (L): H 7.396 7.396 7.499 -0.103 RESID 97 (K): N 121.289 121.289 119.971 1.318 RESID 97 (K): HA 4.408 4.408 4.581 -0.173 RESID 97 (K): C 178.629 178.629 176.627 2.002 RESID 97 (K): CA 56.294 56.294 53.954 2.340 RESID 97 (K): CB 33.395 33.395 34.412 -1.017 RESID 97 (K): H 8.274 8.274 8.136 0.138 RESID 98 (I): N 122.343 122.343 123.911 -1.568 RESID 98 (I): HA 3.065 3.065 3.651 -0.586 RESID 98 (I): C 178.406 178.406 177.125 1.281 RESID 98 (I): CA 66.294 66.294 63.621 2.673 RESID 98 (I): CB 38.162 38.162 36.815 1.347 RESID 98 (I): H 8.396 8.396 8.586 -0.190 RESID 99 (G): N 118.074 118.074 116.142 1.932 RESID 99 (G): C 174.605 174.605 174.260 0.345 RESID 99 (G): CA 46.173 46.173 44.520 1.653 RESID 99 (G): H 8.988 8.988 8.900 0.088 RESID 100 (D): N 121.984 121.984 121.839 0.145 RESID 100 (D): HA 4.795 4.795 4.837 -0.042 RESID 100 (D): C 175.344 175.344 175.160 0.184 RESID 100 (D): CA 55.037 55.037 54.638 0.399 RESID 100 (D): CB 43.953 43.953 42.444 1.509 RESID 100 (D): H 7.978 7.978 8.601 -0.623 RESID 101 (I): N 117.483 117.483 120.441 -2.958 RESID 101 (I): HA 5.160 5.160 4.595 0.565 RESID 101 (I): C 178.147 178.147 176.143 2.004 RESID 101 (I): CA 60.336 60.336 59.483 0.853 RESID 101 (I): CB 41.293 41.293 39.867 1.426 RESID 101 (I): H 8.048 8.048 8.270 -0.222 RESID 102 (S): N 126.778 126.778 125.437 1.341 RESID 102 (S): HA 4.526 4.526 4.811 -0.285 RESID 102 (S): C 172.735 172.735 173.358 -0.623 RESID 102 (S): CA 59.441 59.441 56.701 2.740 RESID 102 (S): CB 64.572 64.572 63.222 1.349 RESID 102 (S): H 9.722 9.722 8.970 0.752 RESID 103 (P): HA 4.819 4.819 4.504 0.315 RESID 103 (P): C 176.647 176.647 177.088 -0.441 RESID 103 (P): CA 63.128 63.128 62.682 0.446 RESID 103 (P): CB 33.439 33.439 32.327 1.113 RESID 104 (I): N 120.048 120.048 120.133 -0.085 RESID 104 (I): HA 4.307 4.307 4.117 0.190 RESID 104 (I): C 178.021 178.021 176.321 1.700 RESID 104 (I): CA 65.141 65.141 62.415 2.726 RESID 104 (I): CB 38.970 38.970 37.782 1.188 RESID 104 (I): H 8.199 8.199 8.273 -0.074 RESID 105 (V): N 130.676 130.676 129.064 1.612 RESID 105 (V): HA 4.357 4.357 4.354 0.003 RESID 105 (V): C 175.118 175.118 174.820 0.298 RESID 105 (V): CA 61.807 61.807 61.366 0.441 RESID 105 (V): CB 37.383 37.383 32.798 4.585 RESID 105 (V): H 9.285 9.285 9.136 0.149 RESID 106 (Q): N 128.464 128.464 128.647 -0.183 RESID 106 (Q): HA 5.449 5.449 4.669 0.780 RESID 106 (Q): C 176.704 176.704 175.909 0.795 RESID 106 (Q): CA 56.060 56.060 56.592 -0.532 RESID 106 (Q): CB 31.032 31.032 28.592 2.440 RESID 106 (Q): H 8.900 8.900 8.843 0.057 RESID 107 (T): N 116.680 116.680 118.897 -2.217 RESID 107 (T): HA 4.978 4.978 4.644 0.334 RESID 107 (T): C 177.189 177.189 174.038 3.151 RESID 107 (T): CA 61.836 61.836 60.646 1.190 RESID 107 (T): CB 73.663 73.663 70.277 3.386 RESID 107 (T): H 9.275 9.275 8.764 0.511 RESID 108 (D): N 119.651 119.651 120.608 -0.957 RESID 108 (D): HA 4.578 4.578 4.338 0.240 RESID 108 (D): C 179.034 179.034 177.251 1.783 RESID 108 (D): CA 57.955 57.955 58.230 -0.275 RESID 108 (D): CB 42.016 42.016 40.767 1.249 RESID 108 (D): H 8.945 8.945 8.783 0.162 RESID 109 (S): N 114.257 114.257 113.074 1.183 RESID 109 (S): HA 4.642 4.642 4.287 0.355 RESID 109 (S): C 177.224 177.224 174.493 2.731 RESID 109 (S): CA 62.788 62.788 60.654 2.134 RESID 109 (S): CB 64.767 64.767 63.278 1.489 RESID 109 (S): H 8.968 8.968 8.385 0.583 RESID 110 (G): N 111.288 111.288 106.878 4.410 RESID 110 (G): C 169.468 169.468 172.314 -2.846 RESID 110 (G): CA 46.698 46.698 45.102 1.596 RESID 110 (G): H 7.829 7.829 7.716 0.113 RESID 111 (L): N 122.506 122.506 121.474 1.032 RESID 111 (L): HA 5.371 5.371 5.000 0.371 RESID 111 (L): C 175.948 175.948 175.520 0.428 RESID 111 (L): CA 54.276 54.276 54.181 0.095 RESID 111 (L): CB 45.775 45.775 44.592 1.183 RESID 111 (L): H 8.143 8.143 8.724 -0.581 RESID 112 (H): N 119.518 119.518 123.312 -3.794 RESID 112 (H): HA 6.095 6.095 5.804 0.291 RESID 112 (H): C 179.186 179.186 174.691 4.495 RESID 112 (H): CA 55.380 55.380 54.741 0.639 RESID 112 (H): CB 33.838 33.838 33.540 0.298 RESID 112 (H): H 9.764 9.764 9.213 0.551 RESID 113 (I): N 113.128 113.128 119.531 -6.403 RESID 113 (I): HA 4.459 4.459 4.829 -0.370 RESID 113 (I): C 176.666 176.666 173.867 2.799 RESID 113 (I): CA 64.437 64.437 60.108 4.329 RESID 113 (I): CB 42.736 42.736 40.822 1.913 RESID 113 (I): H 8.117 8.117 8.502 -0.385 RESID 114 (I): N 125.121 125.121 121.987 3.134 RESID 114 (I): HA 4.770 4.770 5.363 -0.593 RESID 114 (I): C 173.792 173.792 174.870 -1.078 RESID 114 (I): CA 61.984 61.984 59.678 2.306 RESID 114 (I): CB 43.683 43.683 41.937 1.746 RESID 114 (I): H 8.604 8.604 9.223 -0.619 RESID 115 (K): N 127.966 127.966 123.426 4.540 RESID 115 (K): HA 5.173 5.173 5.419 -0.246 RESID 115 (K): C 177.267 177.267 174.998 2.269 RESID 115 (K): CA 54.375 54.375 54.291 0.084 RESID 115 (K): CB 36.513 36.513 36.973 -0.460 RESID 115 (K): H 9.075 9.075 9.398 -0.323 RESID 116 (R): N 126.762 126.762 124.090 2.672 RESID 116 (R): HA 4.335 4.335 4.283 0.052 RESID 116 (R): C 176.109 176.109 175.969 0.140 RESID 116 (R): CA 58.823 58.823 56.923 1.900 RESID 116 (R): CB 31.857 31.857 31.133 0.725 RESID 116 (R): H 7.830 7.830 8.437 -0.607 RESID 117 (L): N 128.545 128.545 128.220 0.325 RESID 117 (L): HA 4.623 4.623 4.683 -0.060 RESID 117 (L): C 176.857 176.857 175.832 1.025 RESID 117 (L): CA 55.992 55.992 55.140 0.852 RESID 117 (L): CB 45.139 45.139 43.457 1.682 RESID 117 (L): H 8.534 8.534 8.893 -0.359 N HA C CA CB H RESID 6 (E): 6.409 0.005 0.708 1.921 2.157 0.123 RESID 7 (K): 1.662 -0.083 0.945 0.799 2.038 0.704 RESID 8 (L): 0.220 -0.427 1.934 0.984 0.217 -0.484 RESID 9 (R): -2.674 -0.022 2.024 2.057 2.843 -0.731 RESID 10 (A): -0.211 -0.046 -0.749 0.934 1.637 -0.787 RESID 11 (A): 0.366 1.209 2.595 0.280 3.040 0.204 RESID 12 (H): -1.238 0.424 -0.144 1.638 5.478 1.571 RESID 13 (L): 6.093 -1.120 -0.431 2.994 -0.815 -0.272 RESID 14 (L): 0.556 -0.665 1.140 0.131 0.963 -0.793 RESID 15 (V): 1.858 0.034 2.326 1.985 0.598 0.798 RESID 16 (K): -1.755 0.027 0.766 2.851 4.272 0.648 RESID 17 (F): -3.231 0.428 0.051 1.990 0.346 0.844 RESID 18 (S): 2.328 -0.337 3.816 1.378 1.065 0.340 RESID 19 (G): ----- ----- 0.726 1.172 ----- ----- RESID 20 (S): 5.489 -0.035 -0.263 4.327 0.918 -0.028 RESID 21 (R): 5.840 -0.087 1.068 2.240 -0.400 0.432 RESID 22 (N): -0.385 0.312 ----- -0.318 0.320 0.929 RESID 23 (P): ----- -0.328 1.163 1.928 -1.003 ----- RESID 24 (V): 11.677 -0.115 2.323 3.391 0.713 1.312 RESID 25 (S): 1.456 -0.664 2.949 4.328 -1.011 0.788 RESID 26 (R): 5.130 0.405 -0.882 -0.544 0.674 -0.129 RESID 27 (R): 3.181 -0.619 1.062 0.647 2.618 -0.224 RESID 28 (T): 20.632 -0.209 1.331 0.258 -0.512 -0.492 RESID 29 (G): -0.974 ----- 0.740 0.589 ----- -1.066 RESID 30 (D): 1.577 -0.113 2.457 0.681 0.836 0.053 RESID 31 (S): 0.289 -0.286 4.886 0.967 -1.923 0.924 RESID 32 (T): 3.282 -0.176 2.820 1.169 0.576 -0.584 RESID 33 (A): 1.295 -0.555 1.138 3.381 1.986 -0.277 RESID 34 (D): -2.536 0.103 0.384 0.659 -0.383 0.635 RESID 35 (V): 3.291 -0.285 3.190 3.428 0.154 -0.073 RESID 36 (T): 2.904 -0.183 0.538 2.657 0.978 0.491 RESID 37 (Y): 3.100 -0.223 0.102 2.561 3.096 0.423 RESID 38 (E): -3.286 0.185 1.543 1.846 1.389 0.870 RESID 39 (D): 0.636 0.099 1.535 0.977 0.705 -0.022 RESID 40 (A): 3.189 -0.247 0.583 1.259 1.121 0.219 RESID 41 (I): -0.109 -0.063 0.950 -0.854 -0.537 -0.136 RESID 42 (K): 2.230 0.148 2.202 0.943 1.535 -0.797 RESID 43 (E): 0.761 0.366 1.240 0.687 1.377 0.253 RESID 44 (L): 0.378 -0.033 1.116 0.464 1.382 0.638 RESID 45 (Q): 2.006 -0.146 0.929 2.123 0.747 0.669 RESID 46 (K): 0.929 0.043 2.126 0.979 0.344 0.304 RESID 47 (W): -1.478 -0.277 0.756 3.407 -0.018 -0.149 RESID 48 (S): 1.310 0.077 1.227 2.637 ----- -0.006 RESID 49 (Q): -1.182 0.138 1.805 0.938 0.494 0.303 RESID 50 (R): 1.769 -0.305 0.159 1.491 1.502 -0.340 RESID 51 (I): 1.410 0.365 3.789 -0.128 2.816 -0.607 RESID 52 (A): 4.069 0.085 2.266 2.124 0.424 1.011 RESID 53 (S): -2.668 0.107 0.370 0.819 0.746 -0.205 RESID 54 (G): 1.559 ----- 0.640 1.587 ----- -0.441 RESID 55 (E): 1.708 -0.107 0.814 1.438 1.448 0.360 RESID 56 (V): -1.224 0.038 0.480 -0.113 1.062 -0.132 RESID 57 (S): 2.921 0.158 0.631 0.325 1.454 0.250 RESID 58 (F): 1.789 -0.585 0.501 3.742 2.200 0.326 RESID 59 (E): -2.570 0.049 1.634 1.517 0.609 0.782 RESID 60 (E): 3.911 0.045 1.266 1.087 2.183 0.391 RESID 61 (A): 1.319 0.651 0.978 1.469 2.546 1.086 RESID 62 (A): -0.854 -0.392 1.089 1.442 -0.460 0.223 RESID 63 (S): 0.273 0.420 0.112 0.357 1.550 -0.230 RESID 64 (Q): -1.816 -0.129 0.449 -0.015 2.117 0.084 RESID 65 (R): -1.316 -0.075 -0.024 -2.580 1.503 -0.875 RESID 66 (S): -1.206 -0.461 1.965 1.329 2.310 0.800 RESID 67 (D): -1.935 0.494 0.063 -0.743 2.301 0.821 RESID 68 (C): 6.352 -0.062 0.602 0.762 1.062 0.190 RESID 69 (G): 6.225 ----- 0.545 1.435 ----- -0.229 RESID 70 (S): 2.493 0.169 2.399 1.296 1.790 1.738 RESID 71 (Y): 7.693 -0.250 0.710 2.833 0.392 0.135 RESID 72 (A): 2.081 -0.094 0.533 0.544 1.122 -1.430 RESID 73 (S): 2.546 0.271 3.122 0.038 0.557 0.295 RESID 74 (G): 3.672 ----- -0.669 3.225 ----- 0.542 RESID 75 (G): 17.831 ----- 2.810 0.889 ----- -0.423 RESID 76 (D): -2.778 -0.108 3.009 2.694 -0.411 -0.633 RESID 77 (L): 5.552 -0.059 2.326 2.795 1.728 0.756 RESID 78 (G): 1.778 ----- -1.254 0.029 ----- 0.767 RESID 79 (F): 0.896 0.806 3.603 0.090 3.705 0.699 RESID 80 (F): 1.075 0.031 0.845 1.082 0.599 -0.139 RESID 81 (S): 1.731 -0.015 -0.007 1.581 0.459 -0.041 RESID 82 (S): 0.169 0.328 0.719 -0.102 1.375 0.251 RESID 83 (G): 7.732 ----- 2.323 1.875 ----- 1.549 RESID 84 (E): -2.574 -0.240 2.021 2.747 1.890 -0.387 RESID 85 (M): 1.510 -0.117 1.742 -0.618 0.498 0.886 RESID 86 (M): -0.023 -0.099 1.478 2.732 1.541 0.174 RESID 87 (K): 2.705 0.694 -1.408 1.129 0.556 0.254 RESID 88 (P): ----- 0.140 2.281 1.341 1.107 ----- RESID 89 (F): -3.361 -0.500 0.031 0.388 2.462 -0.789 RESID 90 (E): 1.086 -0.166 0.766 2.119 1.507 -0.641 RESID 91 (D): -1.035 -0.156 1.922 0.845 0.359 0.941 RESID 92 (A): 0.620 -0.086 1.614 1.222 1.726 -0.143 RESID 93 (V): -1.045 -0.048 0.957 1.524 0.822 0.400 RESID 94 (R): -1.662 -0.292 -0.829 1.543 1.634 0.082 RESID 95 (A): -3.894 0.097 0.398 -0.543 1.293 -0.411 RESID 96 (L): 5.681 -0.018 3.511 1.549 2.426 -0.103 RESID 97 (K): 1.318 -0.173 2.002 2.340 -1.017 0.138 RESID 98 (I): -1.568 -0.586 1.281 2.673 1.347 -0.190 RESID 99 (G): 1.932 ----- 0.345 1.653 ----- 0.088 RESID 100 (D): 0.145 -0.042 0.184 0.399 1.509 -0.623 RESID 101 (I): -2.958 0.565 2.004 0.853 1.426 -0.222 RESID 102 (S): 1.341 -0.285 -0.623 2.740 1.349 0.752 RESID 103 (P): ----- 0.315 -0.441 0.446 1.113 ----- RESID 104 (I): -0.085 0.190 1.700 2.726 1.188 -0.074 RESID 105 (V): 1.612 0.003 0.298 0.441 4.585 0.149 RESID 106 (Q): -0.183 0.780 0.795 -0.532 2.440 0.057 RESID 107 (T): -2.217 0.334 3.151 1.190 3.386 0.511 RESID 108 (D): -0.957 0.240 1.783 -0.275 1.249 0.162 RESID 109 (S): 1.183 0.355 2.731 2.134 1.489 0.583 RESID 110 (G): 4.410 ----- -2.846 1.596 ----- 0.113 RESID 111 (L): 1.032 0.371 0.428 0.095 1.183 -0.581 RESID 112 (H): -3.794 0.291 4.495 0.639 0.298 0.551 RESID 113 (I): -6.403 -0.370 2.799 4.329 1.913 -0.385 RESID 114 (I): 3.134 -0.593 -1.078 2.306 1.746 -0.619 RESID 115 (K): 4.540 -0.246 2.269 0.084 -0.460 -0.323 RESID 116 (R): 2.672 0.052 0.140 1.900 0.725 -0.607 RESID 117 (L): 0.325 -0.060 1.025 0.852 1.682 -0.359 DATA CS_STAT_INFO N RMS: 4.024 ppm Count: 109 Average Difference: -1.433 +/- 3.777 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 103 Average Difference: 0.013 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.751 ppm Count: 112 Average Difference: -1.189 +/- 1.291 ppm DATA CS_STAT_INFO CA RMS: 1.798 ppm Count: 113 Average Difference: -1.317 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 1.713 ppm Count: 102 Average Difference: -1.231 +/- 1.197 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 109 Average Difference: -0.130 +/- 0.593 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (S): N 117.478 117.478 117.228 0.250 RESID 5 (S): HA 4.393 4.393 4.270 0.123 RESID 5 (S): C 175.466 175.466 175.495 -0.029 RESID 5 (S): CA 59.622 59.622 59.581 0.041 RESID 5 (S): CB 64.896 64.896 63.103 1.793 RESID 5 (S): H 8.317 8.317 8.212 0.105 RESID 6 (E): N 123.783 123.783 117.059 6.724 RESID 6 (E): HA 4.278 4.278 4.412 -0.134 RESID 6 (E): C 177.189 177.189 175.903 1.286 RESID 6 (E): CA 57.791 57.791 55.733 2.058 RESID 6 (E): CB 31.568 31.568 30.593 0.975 RESID 6 (E): H 8.359 8.359 8.150 0.209 RESID 7 (K): N 122.875 122.875 121.483 1.392 RESID 7 (K): HA 4.514 4.514 4.918 -0.404 RESID 7 (K): C 176.557 176.557 175.498 1.059 RESID 7 (K): CA 56.826 56.826 56.595 0.231 RESID 7 (K): CB 35.393 35.393 33.217 2.176 RESID 7 (K): H 8.193 8.193 7.924 0.269 RESID 8 (L): N 123.258 123.258 124.048 -0.790 RESID 8 (L): HA 4.394 4.394 4.814 -0.420 RESID 8 (L): C 175.699 175.699 173.510 2.189 RESID 8 (L): CA 54.542 54.542 53.437 1.105 RESID 8 (L): CB 46.512 46.512 47.167 -0.655 RESID 8 (L): H 8.265 8.265 9.218 -0.953 RESID 9 (R): N 117.197 117.197 120.915 -3.718 RESID 9 (R): HA 4.604 4.604 3.327 1.277 RESID 9 (R): C 175.633 175.633 173.360 2.273 RESID 9 (R): CA 57.175 57.175 55.080 2.095 RESID 9 (R): CB 35.420 35.420 33.708 1.712 RESID 9 (R): H 7.759 7.759 7.850 -0.091 RESID 10 (A): N 126.954 126.954 126.744 0.210 RESID 10 (A): HA 5.140 5.140 5.126 0.014 RESID 10 (A): C 174.004 174.004 174.663 -0.659 RESID 10 (A): CA 51.867 51.867 51.421 0.446 RESID 10 (A): CB 25.007 25.007 23.153 1.854 RESID 10 (A): H 7.637 7.637 8.471 -0.834 RESID 11 (A): N 122.081 122.081 123.095 -1.014 RESID 11 (A): HA 5.790 5.790 4.660 1.130 RESID 11 (A): C 177.446 177.446 174.926 2.520 RESID 11 (A): CA 50.276 50.276 50.024 0.252 RESID 11 (A): CB 23.621 23.621 20.747 2.874 RESID 11 (A): H 8.991 8.991 8.721 0.270 RESID 12 (H): N 118.002 118.002 118.628 -0.626 RESID 12 (H): HA 6.129 6.129 5.550 0.579 RESID 12 (H): C 172.689 172.689 172.869 -0.180 RESID 12 (H): CA 55.096 55.096 53.748 1.348 RESID 12 (H): CB 38.732 38.732 33.159 5.573 RESID 12 (H): H 9.489 9.489 7.911 1.578 RESID 13 (L): N 126.276 126.276 120.471 5.805 RESID 13 (L): HA 3.906 3.906 5.049 -1.143 RESID 13 (L): C 174.163 174.163 174.698 -0.535 RESID 13 (L): CA 56.703 56.703 53.676 3.027 RESID 13 (L): CB 45.567 45.567 46.147 -0.580 RESID 13 (L): H 8.866 8.866 9.276 -0.410 RESID 14 (L): N 127.134 127.134 126.229 0.905 RESID 14 (L): HA 4.738 4.738 5.658 -0.920 RESID 14 (L): C 175.626 175.626 174.824 0.802 RESID 14 (L): CA 53.603 53.603 53.230 0.373 RESID 14 (L): CB 45.695 45.695 45.805 -0.110 RESID 14 (L): H 7.762 7.762 8.574 -0.812 RESID 15 (V): N 129.450 129.450 127.955 1.495 RESID 15 (V): HA 4.410 4.410 4.690 -0.280 RESID 15 (V): C 177.055 177.055 174.847 2.208 RESID 15 (V): CA 62.841 62.841 61.491 1.350 RESID 15 (V): CB 34.389 34.389 34.435 -0.046 RESID 15 (V): H 9.667 9.667 8.851 0.816 RESID 16 (K): N 127.188 127.188 127.978 -0.790 RESID 16 (K): HA 4.482 4.482 4.528 -0.046 RESID 16 (K): C 176.034 176.034 175.387 0.647 RESID 16 (K): CA 58.166 58.166 55.173 2.993 RESID 16 (K): CB 37.794 37.794 33.413 4.381 RESID 16 (K): H 9.138 9.138 9.546 -0.408 RESID 17 (F): N 117.138 117.138 120.921 -3.783 RESID 17 (F): HA 5.254 5.254 5.136 0.118 RESID 17 (F): C 176.588 176.588 176.833 -0.245 RESID 17 (F): CA 57.588 57.588 55.182 2.406 RESID 17 (F): CB 40.359 40.359 39.971 0.388 RESID 17 (F): H 8.617 8.617 8.012 0.605 RESID 18 (S): N 120.047 120.047 116.848 3.199 RESID 18 (S): HA 4.019 4.019 4.198 -0.179 RESID 18 (S): C 180.099 180.099 176.271 3.828 RESID 18 (S): CA 62.865 62.865 61.690 1.175 RESID 18 (S): CB 64.300 64.300 63.029 1.270 RESID 18 (S): H 9.437 9.437 9.220 0.217 RESID 19 (G): C 175.458 175.458 174.363 1.095 RESID 19 (G): CA 45.782 45.782 44.389 1.393 RESID 20 (S): N 120.550 120.550 114.897 5.653 RESID 20 (S): HA 3.839 3.839 3.919 -0.080 RESID 20 (S): C 174.702 174.702 174.854 -0.152 RESID 20 (S): CA 62.099 62.099 57.992 4.106 RESID 20 (S): CB 65.081 65.081 64.465 0.616 RESID 20 (S): H 7.236 7.236 7.240 -0.004 RESID 21 (R): N 123.998 123.998 119.747 4.251 RESID 21 (R): HA 4.063 4.063 3.996 0.067 RESID 21 (R): C 177.005 177.005 176.590 0.415 RESID 21 (R): CA 59.595 59.595 58.641 0.954 RESID 21 (R): CB 30.106 30.106 30.705 -0.599 RESID 21 (R): H 8.544 8.544 8.092 0.452 RESID 22 (N): N 116.403 116.403 113.863 2.540 RESID 22 (N): HA 5.264 5.264 5.040 0.224 RESID 22 (N): CA 50.820 50.820 50.522 0.298 RESID 22 (N): CB 40.496 40.496 39.775 0.721 RESID 22 (N): H 8.412 8.412 7.805 0.607 RESID 23 (P): HA 4.338 4.338 4.595 -0.257 RESID 23 (P): C 176.381 176.381 175.508 0.873 RESID 23 (P): CA 64.564 64.564 62.444 2.120 RESID 23 (P): CB 29.310 29.310 30.141 -0.831 RESID 24 (V): N 126.905 126.905 118.437 8.468 RESID 24 (V): HA 4.348 4.348 4.555 -0.207 RESID 24 (V): C 176.393 176.393 173.577 2.816 RESID 24 (V): CA 62.839 62.839 60.043 2.796 RESID 24 (V): CB 35.986 35.986 35.475 0.511 RESID 24 (V): H 8.810 8.810 7.949 0.861 RESID 25 (S): N 121.164 121.164 121.083 0.081 RESID 25 (S): HA 4.296 4.296 5.021 -0.725 RESID 25 (S): C 178.264 178.264 175.129 3.135 RESID 25 (S): CA 59.682 59.682 56.653 3.029 RESID 25 (S): CB 64.553 64.553 65.901 -1.348 RESID 25 (S): H 8.657 8.657 7.905 0.752 RESID 26 (R): N 129.578 129.578 122.593 6.985 RESID 26 (R): HA 4.344 4.344 3.957 0.387 RESID 26 (R): C 176.541 176.541 178.021 -1.480 RESID 26 (R): CA 57.260 57.260 57.045 0.215 RESID 26 (R): CB 29.882 29.882 29.026 0.856 RESID 26 (R): H 8.837 8.837 9.508 -0.671 RESID 27 (R): N 119.514 119.514 115.837 3.677 RESID 27 (R): HA 3.790 3.790 4.263 -0.473 RESID 27 (R): C 177.905 177.905 177.471 0.434 RESID 27 (R): CA 58.816 58.816 58.486 0.330 RESID 27 (R): CB 33.064 33.064 30.415 2.649 RESID 27 (R): H 7.439 7.439 7.715 -0.276 RESID 28 (T): N 127.221 127.221 107.318 19.903 RESID 28 (T): HA 4.258 4.258 4.394 -0.136 RESID 28 (T): C 177.078 177.078 176.030 1.048 RESID 28 (T): CA 62.291 62.291 62.225 0.066 RESID 28 (T): CB 71.224 71.224 71.285 -0.061 RESID 28 (T): H 7.088 7.088 7.377 -0.289 RESID 29 (G): N 110.483 110.483 111.033 -0.550 RESID 29 (G): C 174.471 174.471 173.578 0.893 RESID 29 (G): CA 46.469 46.469 45.755 0.714 RESID 29 (G): H 7.678 7.678 8.666 -0.988 RESID 30 (D): N 120.302 120.302 119.466 0.836 RESID 30 (D): HA 4.763 4.763 4.795 -0.032 RESID 30 (D): C 177.147 177.147 174.616 2.531 RESID 30 (D): CA 54.763 54.763 54.148 0.615 RESID 30 (D): CB 42.950 42.950 42.200 0.750 RESID 30 (D): H 8.128 8.128 8.363 -0.235 RESID 31 (S): N 113.726 113.726 114.148 -0.422 RESID 31 (S): HA 4.629 4.629 4.955 -0.326 RESID 31 (S): C 178.127 178.127 173.210 4.917 RESID 31 (S): CA 58.869 58.869 57.730 1.139 RESID 31 (S): CB 64.796 64.796 66.690 -1.894 RESID 31 (S): H 8.633 8.633 7.441 1.192 RESID 32 (T): N 120.655 120.655 116.037 4.618 RESID 32 (T): HA 4.589 4.589 4.629 -0.040 RESID 32 (T): C 176.368 176.368 173.668 2.700 RESID 32 (T): CA 62.892 62.892 61.746 1.146 RESID 32 (T): CB 69.624 69.624 68.997 0.627 RESID 32 (T): H 8.397 8.397 8.956 -0.559 RESID 33 (A): N 124.923 124.923 124.546 0.377 RESID 33 (A): HA 3.795 3.795 4.380 -0.585 RESID 33 (A): C 177.708 177.708 176.597 1.111 RESID 33 (A): CA 55.828 55.828 52.440 3.388 RESID 33 (A): CB 19.849 19.849 17.461 2.388 RESID 33 (A): H 8.251 8.251 8.664 -0.413 RESID 34 (D): N 114.016 114.016 118.156 -4.140 RESID 34 (D): HA 4.731 4.731 4.693 0.038 RESID 34 (D): C 176.973 176.973 176.436 0.537 RESID 34 (D): CA 54.581 54.581 54.069 0.513 RESID 34 (D): CB 41.900 41.900 42.274 -0.374 RESID 34 (D): H 8.398 8.398 8.017 0.381 RESID 35 (V): N 123.637 123.637 121.542 2.095 RESID 35 (V): HA 4.260 4.260 4.535 -0.275 RESID 35 (V): C 177.725 177.725 174.322 3.403 RESID 35 (V): CA 63.492 63.492 60.529 2.963 RESID 35 (V): CB 33.757 33.757 34.230 -0.473 RESID 35 (V): H 7.323 7.323 7.424 -0.101 RESID 36 (T): N 121.552 121.552 117.577 3.975 RESID 36 (T): HA 4.642 4.642 4.800 -0.158 RESID 36 (T): C 176.268 176.268 175.223 1.045 RESID 36 (T): CA 62.597 62.597 59.832 2.765 RESID 36 (T): CB 72.388 72.388 71.423 0.965 RESID 36 (T): H 9.078 9.078 8.130 0.948 RESID 37 (Y): N 122.486 122.486 119.960 2.526 RESID 37 (Y): HA 3.434 3.434 3.641 -0.207 RESID 37 (Y): C 177.216 177.216 176.954 0.262 RESID 37 (Y): CA 63.041 63.041 60.938 2.103 RESID 37 (Y): CB 39.494 39.494 36.517 2.977 RESID 37 (Y): H 9.247 9.247 8.711 0.536 RESID 38 (E): N 116.626 116.626 119.161 -2.535 RESID 38 (E): HA 3.679 3.679 3.677 0.002 RESID 38 (E): C 180.453 180.453 178.661 1.792 RESID 38 (E): CA 61.445 61.445 59.787 1.658 RESID 38 (E): CB 30.159 30.159 28.165 1.994 RESID 38 (E): H 8.782 8.782 7.930 0.852 RESID 39 (D): N 120.670 120.670 119.786 0.884 RESID 39 (D): HA 4.372 4.372 4.331 0.041 RESID 39 (D): C 180.015 180.015 178.234 1.781 RESID 39 (D): CA 58.219 58.219 56.916 1.303 RESID 39 (D): CB 41.234 41.234 40.783 0.451 RESID 39 (D): H 7.916 7.916 7.438 0.478 RESID 40 (A): N 126.126 126.126 122.155 3.971 RESID 40 (A): HA 3.840 3.840 4.052 -0.212 RESID 40 (A): C 179.923 179.923 179.548 0.375 RESID 40 (A): CA 56.345 56.345 55.297 1.048 RESID 40 (A): CB 19.853 19.853 18.814 1.039 RESID 40 (A): H 8.318 8.318 8.156 0.162 RESID 41 (I): N 118.850 118.850 119.083 -0.233 RESID 41 (I): HA 3.468 3.468 3.600 -0.132 RESID 41 (I): C 179.106 179.106 177.809 1.297 RESID 41 (I): CA 64.379 64.379 65.065 -0.686 RESID 41 (I): CB 37.291 37.291 37.814 -0.523 RESID 41 (I): H 8.151 8.151 8.292 -0.141 RESID 42 (K): N 120.585 120.585 119.500 1.085 RESID 42 (K): HA 3.984 3.984 3.838 0.146 RESID 42 (K): C 180.883 180.883 178.551 2.332 RESID 42 (K): CA 60.885 60.885 60.083 0.802 RESID 42 (K): CB 33.541 33.541 32.121 1.420 RESID 42 (K): H 7.519 7.519 8.055 -0.536 RESID 43 (E): N 121.167 121.167 119.664 1.503 RESID 43 (E): HA 4.316 4.316 4.010 0.306 RESID 43 (E): C 179.969 179.969 178.835 1.134 RESID 43 (E): CA 60.006 60.006 59.136 0.870 RESID 43 (E): CB 30.741 30.741 29.320 1.421 RESID 43 (E): H 7.911 7.911 7.709 0.202 RESID 44 (L): N 121.081 121.081 120.173 0.908 RESID 44 (L): HA 4.191 4.191 4.213 -0.022 RESID 44 (L): C 180.778 180.778 179.807 0.971 RESID 44 (L): CA 58.933 58.933 58.459 0.474 RESID 44 (L): CB 42.885 42.885 41.513 1.372 RESID 44 (L): H 8.424 8.424 7.690 0.734 RESID 45 (Q): N 121.129 121.129 119.355 1.774 RESID 45 (Q): HA 4.029 4.029 4.138 -0.109 RESID 45 (Q): C 179.911 179.911 178.737 1.174 RESID 45 (Q): CA 60.359 60.359 58.441 1.919 RESID 45 (Q): CB 29.022 29.022 28.343 0.679 RESID 45 (Q): H 8.971 8.971 8.304 0.667 RESID 46 (K): N 121.830 121.830 121.114 0.716 RESID 46 (K): HA 4.007 4.007 3.879 0.128 RESID 46 (K): C 180.898 180.898 178.656 2.242 RESID 46 (K): CA 60.644 60.644 59.389 1.255 RESID 46 (K): CB 32.464 32.464 31.890 0.574 RESID 46 (K): H 7.769 7.769 7.556 0.213 RESID 47 (W): N 119.737 119.737 120.546 -0.809 RESID 47 (W): HA 3.956 3.956 4.239 -0.283 RESID 47 (W): C 179.173 179.173 178.690 0.483 RESID 47 (W): CA 63.046 63.046 59.581 3.465 RESID 47 (W): CB 29.615 29.615 29.491 0.124 RESID 47 (W): H 8.002 8.002 8.330 -0.328 RESID 48 (S): N 114.940 114.940 113.573 1.367 RESID 48 (S): HA 4.072 4.072 4.057 0.015 RESID 48 (S): C 178.249 178.249 177.140 1.109 RESID 48 (S): CA 63.707 63.707 61.642 2.065 RESID 48 (S): H 8.901 8.901 8.637 0.264 RESID 49 (Q): N 121.411 121.411 122.701 -1.290 RESID 49 (Q): HA 4.197 4.197 4.076 0.121 RESID 49 (Q): C 179.809 179.809 178.141 1.668 RESID 49 (Q): CA 59.859 59.859 58.925 0.934 RESID 49 (Q): CB 29.193 29.193 28.726 0.467 RESID 49 (Q): H 7.950 7.950 7.571 0.379 RESID 50 (R): N 121.809 121.809 120.138 1.671 RESID 50 (R): HA 4.051 4.051 4.275 -0.224 RESID 50 (R): C 179.464 179.464 179.216 0.248 RESID 50 (R): CA 61.047 61.047 59.746 1.301 RESID 50 (R): CB 31.993 31.993 30.472 1.521 RESID 50 (R): H 7.834 7.834 8.323 -0.489 RESID 51 (I): N 120.569 120.569 118.801 1.768 RESID 51 (I): HA 4.488 4.488 4.242 0.246 RESID 51 (I): C 181.848 181.848 178.217 3.631 RESID 51 (I): CA 64.563 64.563 64.632 -0.069 RESID 51 (I): CB 40.693 40.693 37.925 2.768 RESID 51 (I): H 8.127 8.127 8.676 -0.549 RESID 52 (A): N 124.538 124.538 120.803 3.735 RESID 52 (A): HA 4.209 4.209 4.118 0.091 RESID 52 (A): C 181.120 181.120 178.905 2.215 RESID 52 (A): CA 56.419 56.419 54.357 2.062 RESID 52 (A): CB 19.416 19.416 18.913 0.503 RESID 52 (A): H 8.526 8.526 7.444 1.082 RESID 53 (S): N 111.097 111.097 113.629 -2.532 RESID 53 (S): HA 4.428 4.428 4.365 0.063 RESID 53 (S): C 176.608 176.608 176.214 0.394 RESID 53 (S): CA 60.248 60.248 59.413 0.836 RESID 53 (S): CB 65.098 65.098 64.658 0.440 RESID 53 (S): H 8.124 8.124 8.176 -0.052 RESID 54 (G): N 110.581 110.581 109.769 0.812 RESID 54 (G): C 175.699 175.699 174.841 0.858 RESID 54 (G): CA 46.431 46.431 44.839 1.592 RESID 54 (G): H 7.904 7.904 8.429 -0.525 RESID 55 (E): N 122.231 122.231 120.757 1.474 RESID 55 (E): HA 4.003 4.003 4.089 -0.086 RESID 55 (E): C 177.647 177.647 176.661 0.986 RESID 55 (E): CA 60.088 60.088 58.871 1.217 RESID 55 (E): CB 31.623 31.623 30.230 1.393 RESID 55 (E): H 8.204 8.204 7.942 0.262 RESID 56 (V): N 111.615 111.615 110.553 1.062 RESID 56 (V): HA 4.579 4.579 4.594 -0.015 RESID 56 (V): C 175.225 175.225 174.585 0.640 RESID 56 (V): CA 59.684 59.684 59.678 0.005 RESID 56 (V): CB 36.533 36.533 35.769 0.764 RESID 56 (V): H 7.274 7.274 7.622 -0.348 RESID 57 (S): N 119.532 119.532 115.081 4.451 RESID 57 (S): HA 4.692 4.692 4.676 0.016 RESID 57 (S): C 176.092 176.092 175.112 0.980 RESID 57 (S): CA 58.189 58.189 57.376 0.813 RESID 57 (S): CB 66.447 66.447 65.082 1.365 RESID 57 (S): H 8.637 8.637 8.322 0.315 RESID 58 (F): N 123.609 123.609 123.530 0.079 RESID 58 (F): HA 3.654 3.654 4.123 -0.469 RESID 58 (F): C 177.469 177.469 176.804 0.665 RESID 58 (F): CA 63.857 63.857 61.316 2.541 RESID 58 (F): CB 40.966 40.966 38.593 2.373 RESID 58 (F): H 9.326 9.326 9.132 0.194 RESID 59 (E): N 116.994 116.994 119.219 -2.225 RESID 59 (E): HA 4.205 4.205 4.263 -0.058 RESID 59 (E): C 180.852 180.852 179.545 1.307 RESID 59 (E): CA 61.367 61.367 60.198 1.169 RESID 59 (E): CB 29.830 29.830 28.935 0.895 RESID 59 (E): H 9.464 9.464 8.877 0.587 RESID 60 (E): N 122.452 122.452 119.022 3.430 RESID 60 (E): HA 4.023 4.023 3.997 0.026 RESID 60 (E): C 179.899 179.899 178.817 1.082 RESID 60 (E): CA 60.013 60.013 58.982 1.031 RESID 60 (E): CB 31.185 31.185 29.206 1.978 RESID 60 (E): H 7.978 7.978 7.810 0.168 RESID 61 (A): N 123.053 123.053 122.038 1.015 RESID 61 (A): HA 3.581 3.581 3.094 0.487 RESID 61 (A): C 179.854 179.854 178.983 0.871 RESID 61 (A): CA 55.881 55.881 54.641 1.240 RESID 61 (A): CB 20.060 20.060 17.603 2.457 RESID 61 (A): H 8.157 8.157 7.593 0.564 RESID 62 (A): N 120.029 120.029 120.911 -0.882 RESID 62 (A): HA 3.552 3.552 3.975 -0.423 RESID 62 (A): C 181.080 181.080 179.851 1.229 RESID 62 (A): CA 56.418 56.418 54.983 1.435 RESID 62 (A): CB 18.042 18.042 18.567 -0.525 RESID 62 (A): H 8.540 8.540 8.645 -0.105 RESID 63 (S): N 113.010 113.010 111.739 1.271 RESID 63 (S): HA 4.766 4.766 4.337 0.429 RESID 63 (S): C 176.299 176.299 175.772 0.527 RESID 63 (S): CA 62.414 62.414 61.395 1.019 RESID 63 (S): CB 64.687 64.687 63.368 1.319 RESID 63 (S): H 8.013 8.013 7.846 0.167 RESID 64 (Q): N 115.830 115.830 116.860 -1.030 RESID 64 (Q): HA 4.130 4.130 4.348 -0.218 RESID 64 (Q): C 178.579 178.579 177.285 1.294 RESID 64 (Q): CA 58.366 58.366 57.835 0.531 RESID 64 (Q): CB 31.376 31.376 29.462 1.914 RESID 64 (Q): H 7.496 7.496 7.427 0.069 RESID 65 (R): N 115.716 115.716 116.810 -1.094 RESID 65 (R): HA 4.461 4.461 4.521 -0.060 RESID 65 (R): C 176.601 176.601 176.675 -0.074 RESID 65 (R): CA 52.631 52.631 54.883 -2.252 RESID 65 (R): CB 32.656 32.656 31.047 1.609 RESID 65 (R): H 7.693 7.693 8.513 -0.820 RESID 66 (S): N 114.680 114.680 116.155 -1.475 RESID 66 (S): HA 4.222 4.222 4.666 -0.444 RESID 66 (S): C 177.034 177.034 175.288 1.746 RESID 66 (S): CA 59.677 59.677 58.588 1.089 RESID 66 (S): CB 65.786 65.786 62.970 2.816 RESID 66 (S): H 8.528 8.528 7.764 0.764 RESID 67 (D): N 123.612 123.612 124.710 -1.098 RESID 67 (D): HA 4.899 4.899 4.391 0.508 RESID 67 (D): C 176.674 176.674 176.929 -0.255 RESID 67 (D): CA 55.991 55.991 55.627 0.364 RESID 67 (D): CB 43.657 43.657 40.867 2.791 RESID 67 (D): H 9.645 9.645 8.939 0.706 RESID 68 (C): N 124.716 124.716 117.381 7.335 RESID 68 (C): HA 4.445 4.445 4.531 -0.086 RESID 68 (C): C 177.747 177.747 177.264 0.483 RESID 68 (C): CA 60.118 60.118 60.230 -0.112 RESID 68 (C): CB 30.459 30.459 30.167 0.292 RESID 68 (C): H 7.903 7.903 7.981 -0.078 RESID 69 (G): N 118.503 118.503 109.203 9.300 RESID 69 (G): C 175.872 175.872 175.794 0.078 RESID 69 (G): CA 48.942 48.942 47.199 1.743 RESID 69 (G): H 8.811 8.811 9.007 -0.196 RESID 70 (S): N 120.316 120.316 117.926 2.390 RESID 70 (S): HA 4.245 4.245 4.128 0.117 RESID 70 (S): C 178.404 178.404 175.896 2.508 RESID 70 (S): CA 61.611 61.611 60.452 1.159 RESID 70 (S): CB 64.297 64.297 62.316 1.981 RESID 70 (S): H 9.556 9.556 8.455 1.101 RESID 71 (Y): N 129.376 129.376 122.073 7.303 RESID 71 (Y): HA 4.031 4.031 4.328 -0.297 RESID 71 (Y): C 177.613 177.613 177.310 0.303 RESID 71 (Y): CA 62.392 62.392 59.400 2.993 RESID 71 (Y): CB 36.797 36.797 36.610 0.187 RESID 71 (Y): H 8.584 8.584 8.193 0.391 RESID 72 (A): N 122.673 122.673 120.896 1.777 RESID 72 (A): HA 3.645 3.645 3.855 -0.210 RESID 72 (A): C 179.011 179.011 178.088 0.923 RESID 72 (A): CA 54.290 54.290 53.356 0.934 RESID 72 (A): CB 19.121 19.121 18.181 0.940 RESID 72 (A): H 5.645 5.645 7.191 -1.546 RESID 73 (S): N 114.496 114.496 112.921 1.575 RESID 73 (S): HA 4.782 4.782 4.540 0.242 RESID 73 (S): C 177.320 177.320 174.444 2.876 RESID 73 (S): CA 57.287 57.287 57.424 -0.137 RESID 73 (S): CB 64.538 64.538 64.125 0.413 RESID 73 (S): H 7.654 7.654 7.360 0.294 RESID 74 (G): N 112.182 112.182 108.041 4.141 RESID 74 (G): C 174.379 174.379 175.016 -0.637 RESID 74 (G): CA 48.434 48.434 45.345 3.089 RESID 74 (G): H 7.933 7.933 7.172 0.761 RESID 75 (G): N 126.463 126.463 108.405 18.058 RESID 75 (G): C 175.121 175.121 172.491 2.630 RESID 75 (G): CA 46.072 46.072 45.585 0.487 RESID 75 (G): H 7.994 7.994 8.489 -0.495 RESID 76 (D): N 118.815 118.815 120.720 -1.905 RESID 76 (D): HA 4.414 4.414 4.424 -0.010 RESID 76 (D): C 177.362 177.362 174.807 2.555 RESID 76 (D): CA 56.123 56.123 53.679 2.444 RESID 76 (D): CB 42.451 42.451 42.729 -0.278 RESID 76 (D): H 6.956 6.956 7.566 -0.610 RESID 77 (L): N 128.720 128.720 122.462 6.258 RESID 77 (L): HA 4.355 4.355 4.624 -0.269 RESID 77 (L): C 179.412 179.412 177.505 1.907 RESID 77 (L): CA 56.134 56.134 53.683 2.451 RESID 77 (L): CB 44.842 44.842 43.401 1.440 RESID 77 (L): H 8.694 8.694 8.148 0.546 RESID 78 (G): N 109.695 109.695 107.987 1.708 RESID 78 (G): C 173.473 173.473 174.842 -1.369 RESID 78 (G): CA 45.346 45.346 45.046 0.300 RESID 78 (G): H 8.682 8.682 7.604 1.077 RESID 79 (F): N 115.646 115.646 115.415 0.231 RESID 79 (F): HA 5.219 5.219 3.823 1.396 RESID 79 (F): C 178.904 178.904 174.957 3.947 RESID 79 (F): CA 59.456 59.456 59.651 -0.195 RESID 79 (F): CB 41.817 41.817 38.274 3.543 RESID 79 (F): H 8.203 8.203 7.404 0.799 RESID 80 (F): N 119.508 119.508 117.262 2.246 RESID 80 (F): HA 5.137 5.137 4.918 0.219 RESID 80 (F): C 174.331 174.331 173.271 1.060 RESID 80 (F): CA 56.896 56.896 56.397 0.499 RESID 80 (F): CB 42.463 42.463 41.271 1.192 RESID 80 (F): H 9.112 9.112 8.803 0.309 RESID 81 (S): N 116.578 116.578 115.790 0.788 RESID 81 (S): HA 4.957 4.957 5.513 -0.556 RESID 81 (S): C 176.191 176.191 176.803 -0.612 RESID 81 (S): CA 58.065 58.065 56.120 1.945 RESID 81 (S): CB 66.514 66.514 65.235 1.279 RESID 81 (S): H 8.930 8.930 9.687 -0.757 RESID 82 (S): N 118.715 118.715 120.655 -1.940 RESID 82 (S): HA 4.420 4.420 4.319 0.101 RESID 82 (S): C 176.946 176.946 176.425 0.521 RESID 82 (S): CA 60.988 60.988 61.021 -0.033 RESID 82 (S): CB 64.242 64.242 62.711 1.531 RESID 82 (S): H 8.751 8.751 9.117 -0.366 RESID 83 (G): N 117.069 117.069 107.423 9.646 RESID 83 (G): C 175.628 175.628 173.967 1.661 RESID 83 (G): CA 46.632 46.632 45.013 1.619 RESID 83 (G): H 10.009 10.009 8.728 1.281 RESID 84 (E): N 120.322 120.322 120.299 0.023 RESID 84 (E): HA 4.231 4.231 4.378 -0.147 RESID 84 (E): C 178.456 178.456 176.416 2.040 RESID 84 (E): CA 59.727 59.727 56.182 3.545 RESID 84 (E): CB 32.721 32.721 30.197 2.525 RESID 84 (E): H 7.812 7.812 8.130 -0.318 RESID 85 (M): N 117.156 117.156 117.203 -0.047 RESID 85 (M): HA 4.569 4.569 4.676 -0.107 RESID 85 (M): C 176.991 176.991 175.208 1.783 RESID 85 (M): CA 53.174 53.174 53.559 -0.385 RESID 85 (M): CB 34.386 34.386 33.854 0.532 RESID 85 (M): H 8.601 8.601 7.473 1.128 RESID 86 (M): N 119.413 119.413 118.919 0.494 RESID 86 (M): HA 4.273 4.273 4.491 -0.218 RESID 86 (M): C 178.979 178.979 177.369 1.610 RESID 86 (M): CA 58.320 58.320 54.620 3.700 RESID 86 (M): CB 34.339 34.339 32.443 1.896 RESID 86 (M): H 8.413 8.413 8.149 0.264 RESID 87 (K): N 126.834 126.834 124.099 2.735 RESID 87 (K): HA 4.740 4.740 4.083 0.657 RESID 87 (K): C 175.267 175.267 176.145 -0.878 RESID 87 (K): CA 62.461 62.461 61.282 1.179 RESID 87 (K): CB 31.435 31.435 30.252 1.183 RESID 87 (K): H 9.099 9.099 8.870 0.229 RESID 88 (P): HA 4.465 4.465 4.312 0.153 RESID 88 (P): C 180.671 180.671 178.395 2.276 RESID 88 (P): CA 66.743 66.743 65.500 1.243 RESID 88 (P): CB 32.256 32.256 31.037 1.219 RESID 89 (F): N 116.583 116.583 119.796 -3.213 RESID 89 (F): HA 3.647 3.647 4.164 -0.517 RESID 89 (F): C 177.086 177.086 176.924 0.162 RESID 89 (F): CA 61.484 61.484 61.177 0.307 RESID 89 (F): CB 41.510 41.510 39.085 2.425 RESID 89 (F): H 7.102 7.102 7.754 -0.652 RESID 90 (E): N 120.506 120.506 120.298 0.208 RESID 90 (E): HA 3.724 3.724 3.833 -0.109 RESID 90 (E): C 179.102 179.102 178.733 0.369 RESID 90 (E): CA 61.857 61.857 59.567 2.290 RESID 90 (E): CB 30.784 30.784 29.235 1.549 RESID 90 (E): H 8.126 8.126 8.902 -0.776 RESID 91 (D): N 118.355 118.355 119.277 -0.922 RESID 91 (D): HA 4.235 4.235 4.363 -0.128 RESID 91 (D): C 180.067 180.067 178.197 1.870 RESID 91 (D): CA 58.304 58.304 57.543 0.761 RESID 91 (D): CB 41.026 41.026 40.652 0.374 RESID 91 (D): H 9.121 9.121 8.499 0.622 RESID 92 (A): N 121.718 121.718 121.491 0.227 RESID 92 (A): HA 4.072 4.072 4.128 -0.056 RESID 92 (A): C 181.131 181.131 179.852 1.279 RESID 92 (A): CA 55.845 55.845 54.691 1.154 RESID 92 (A): CB 20.099 20.099 18.375 1.724 RESID 92 (A): H 7.154 7.154 7.298 -0.144 RESID 93 (V): N 117.315 117.315 118.547 -1.232 RESID 93 (V): HA 3.415 3.415 3.543 -0.128 RESID 93 (V): C 178.908 178.908 177.546 1.362 RESID 93 (V): CA 67.754 67.754 65.922 1.832 RESID 93 (V): CB 32.349 32.349 30.685 1.664 RESID 93 (V): H 7.797 7.797 7.429 0.368 RESID 94 (R): N 116.826 116.826 120.168 -3.342 RESID 94 (R): HA 3.854 3.854 4.010 -0.156 RESID 94 (R): C 177.858 177.858 178.516 -0.658 RESID 94 (R): CA 60.466 60.466 59.239 1.227 RESID 94 (R): CB 31.088 31.088 30.106 0.982 RESID 94 (R): H 8.154 8.154 8.328 -0.174 RESID 95 (A): N 118.849 118.849 120.828 -1.979 RESID 95 (A): HA 4.293 4.293 4.228 0.065 RESID 95 (A): C 178.452 178.452 177.798 0.654 RESID 95 (A): CA 53.477 53.477 53.567 -0.090 RESID 95 (A): CB 20.147 20.147 19.157 0.990 RESID 95 (A): H 7.067 7.067 7.486 -0.419 RESID 96 (L): N 120.871 120.871 114.182 6.689 RESID 96 (L): HA 4.514 4.514 4.693 -0.179 RESID 96 (L): C 179.045 179.045 175.236 3.809 RESID 96 (L): CA 55.163 55.163 53.431 1.732 RESID 96 (L): CB 44.932 44.932 43.661 1.271 RESID 96 (L): H 7.396 7.396 7.195 0.201 RESID 97 (K): N 121.289 121.289 120.304 0.985 RESID 97 (K): HA 4.408 4.408 4.449 -0.041 RESID 97 (K): C 178.629 178.629 176.345 2.284 RESID 97 (K): CA 56.294 56.294 54.748 1.546 RESID 97 (K): CB 33.395 33.395 34.912 -1.517 RESID 97 (K): H 8.274 8.274 8.292 -0.018 RESID 98 (I): N 122.343 122.343 121.125 1.218 RESID 98 (I): HA 3.065 3.065 3.635 -0.570 RESID 98 (I): C 178.406 178.406 176.752 1.654 RESID 98 (I): CA 66.294 66.294 63.579 2.715 RESID 98 (I): CB 38.162 38.162 36.538 1.624 RESID 98 (I): H 8.396 8.396 8.454 -0.058 RESID 99 (G): N 118.074 118.074 116.393 1.681 RESID 99 (G): C 174.605 174.605 174.189 0.416 RESID 99 (G): CA 46.173 46.173 44.548 1.625 RESID 99 (G): H 8.988 8.988 8.868 0.120 RESID 100 (D): N 121.984 121.984 122.519 -0.535 RESID 100 (D): HA 4.795 4.795 4.878 -0.083 RESID 100 (D): C 175.344 175.344 175.130 0.214 RESID 100 (D): CA 55.037 55.037 54.105 0.932 RESID 100 (D): CB 43.953 43.953 42.472 1.481 RESID 100 (D): H 7.978 7.978 8.429 -0.451 RESID 101 (I): N 117.483 117.483 119.355 -1.872 RESID 101 (I): HA 5.160 5.160 4.812 0.348 RESID 101 (I): C 178.147 178.147 175.953 2.194 RESID 101 (I): CA 60.336 60.336 59.926 0.410 RESID 101 (I): CB 41.293 41.293 41.642 -0.349 RESID 101 (I): H 8.048 8.048 8.170 -0.122 RESID 102 (S): N 126.778 126.778 123.859 2.919 RESID 102 (S): HA 4.526 4.526 4.978 -0.452 RESID 102 (S): C 172.735 172.735 173.428 -0.693 RESID 102 (S): CA 59.441 59.441 56.507 2.934 RESID 102 (S): CB 64.572 64.572 63.867 0.705 RESID 102 (S): H 9.722 9.722 9.180 0.542 RESID 103 (P): HA 4.819 4.819 4.541 0.278 RESID 103 (P): C 176.647 176.647 176.728 -0.081 RESID 103 (P): CA 63.128 63.128 62.465 0.663 RESID 103 (P): CB 33.439 33.439 32.503 0.936 RESID 104 (I): N 120.048 120.048 118.932 1.116 RESID 104 (I): HA 4.307 4.307 4.256 0.051 RESID 104 (I): C 178.021 178.021 176.443 1.578 RESID 104 (I): CA 65.141 65.141 61.924 3.217 RESID 104 (I): CB 38.970 38.970 37.747 1.223 RESID 104 (I): H 8.199 8.199 8.244 -0.045 RESID 105 (V): N 130.676 130.676 128.813 1.863 RESID 105 (V): HA 4.357 4.357 4.415 -0.058 RESID 105 (V): C 175.118 175.118 174.927 0.191 RESID 105 (V): CA 61.807 61.807 60.963 0.844 RESID 105 (V): CB 37.383 37.383 33.925 3.458 RESID 105 (V): H 9.285 9.285 8.887 0.398 RESID 106 (Q): N 128.464 128.464 126.815 1.649 RESID 106 (Q): HA 5.449 5.449 4.899 0.550 RESID 106 (Q): C 176.704 176.704 175.873 0.831 RESID 106 (Q): CA 56.060 56.060 57.061 -1.001 RESID 106 (Q): CB 31.032 31.032 30.015 1.017 RESID 106 (Q): H 8.900 8.900 8.865 0.035 RESID 107 (T): N 116.680 116.680 115.654 1.026 RESID 107 (T): HA 4.978 4.978 4.645 0.333 RESID 107 (T): C 177.189 177.189 174.214 2.975 RESID 107 (T): CA 61.836 61.836 59.797 2.039 RESID 107 (T): CB 73.663 73.663 70.810 2.853 RESID 107 (T): H 9.275 9.275 9.054 0.221 RESID 108 (D): N 119.651 119.651 121.280 -1.629 RESID 108 (D): HA 4.578 4.578 4.451 0.127 RESID 108 (D): C 179.034 179.034 177.265 1.769 RESID 108 (D): CA 57.955 57.955 57.407 0.548 RESID 108 (D): CB 42.016 42.016 40.693 1.323 RESID 108 (D): H 8.945 8.945 8.720 0.225 RESID 109 (S): N 114.257 114.257 113.689 0.568 RESID 109 (S): HA 4.642 4.642 4.353 0.289 RESID 109 (S): C 177.224 177.224 174.559 2.665 RESID 109 (S): CA 62.788 62.788 59.975 2.813 RESID 109 (S): CB 64.767 64.767 63.751 1.016 RESID 109 (S): H 8.968 8.968 8.378 0.590 RESID 110 (G): N 111.288 111.288 106.930 4.358 RESID 110 (G): C 169.468 169.468 172.198 -2.730 RESID 110 (G): CA 46.698 46.698 45.360 1.338 RESID 110 (G): H 7.829 7.829 7.439 0.390 RESID 111 (L): N 122.506 122.506 121.516 0.990 RESID 111 (L): HA 5.371 5.371 5.007 0.364 RESID 111 (L): C 175.948 175.948 175.686 0.262 RESID 111 (L): CA 54.276 54.276 54.083 0.193 RESID 111 (L): CB 45.775 45.775 44.746 1.029 RESID 111 (L): H 8.143 8.143 8.405 -0.262 RESID 112 (H): N 119.518 119.518 122.090 -2.572 RESID 112 (H): HA 6.095 6.095 5.881 0.214 RESID 112 (H): C 179.186 179.186 174.874 4.312 RESID 112 (H): CA 55.380 55.380 54.782 0.598 RESID 112 (H): CB 33.838 33.838 33.645 0.193 RESID 112 (H): H 9.764 9.764 9.197 0.567 RESID 113 (I): N 113.128 113.128 119.344 -6.216 RESID 113 (I): HA 4.459 4.459 4.925 -0.466 RESID 113 (I): C 176.666 176.666 174.296 2.370 RESID 113 (I): CA 64.437 64.437 59.910 4.527 RESID 113 (I): CB 42.736 42.736 40.683 2.053 RESID 113 (I): H 8.117 8.117 8.475 -0.358 RESID 114 (I): N 125.121 125.121 122.253 2.868 RESID 114 (I): HA 4.770 4.770 5.278 -0.508 RESID 114 (I): C 173.792 173.792 174.232 -0.440 RESID 114 (I): CA 61.984 61.984 59.692 2.292 RESID 114 (I): CB 43.683 43.683 42.277 1.406 RESID 114 (I): H 8.604 8.604 8.925 -0.321 RESID 115 (K): N 127.966 127.966 121.668 6.298 RESID 115 (K): HA 5.173 5.173 5.474 -0.301 RESID 115 (K): C 177.267 177.267 174.904 2.363 RESID 115 (K): CA 54.375 54.375 54.135 0.240 RESID 115 (K): CB 36.513 36.513 36.846 -0.333 RESID 115 (K): H 9.075 9.075 9.096 -0.021 RESID 116 (R): N 126.762 126.762 123.807 2.955 RESID 116 (R): HA 4.335 4.335 4.256 0.079 RESID 116 (R): C 176.109 176.109 175.931 0.178 RESID 116 (R): CA 58.823 58.823 56.912 1.911 RESID 116 (R): CB 31.857 31.857 31.186 0.671 RESID 116 (R): H 7.830 7.830 8.612 -0.782 RESID 117 (L): N 128.545 128.545 128.153 0.392 RESID 117 (L): HA 4.623 4.623 4.616 0.007 RESID 117 (L): C 176.857 176.857 175.710 1.147 RESID 117 (L): CA 55.992 55.992 54.970 1.022 RESID 117 (L): CB 45.139 45.139 43.405 1.734 RESID 117 (L): H 8.534 8.534 8.892 -0.358 N HA C CA CB H RESID 6 (E): 6.724 -0.134 1.286 2.058 0.975 0.209 RESID 7 (K): 1.392 -0.404 1.059 0.231 2.176 0.269 RESID 8 (L): -0.790 -0.420 2.189 1.105 -0.655 -0.953 RESID 9 (R): -3.718 1.277 2.273 2.095 1.712 -0.091 RESID 10 (A): 0.210 0.014 -0.659 0.446 1.854 -0.834 RESID 11 (A): -1.014 1.130 2.520 0.252 2.874 0.270 RESID 12 (H): -0.626 0.579 -0.180 1.348 5.573 1.578 RESID 13 (L): 5.805 -1.143 -0.535 3.027 -0.580 -0.410 RESID 14 (L): 0.905 -0.920 0.802 0.373 -0.110 -0.812 RESID 15 (V): 1.495 -0.280 2.208 1.350 -0.046 0.816 RESID 16 (K): -0.790 -0.046 0.647 2.993 4.381 -0.408 RESID 17 (F): -3.783 0.118 -0.245 2.406 0.388 0.605 RESID 18 (S): 3.199 -0.179 3.828 1.175 1.270 0.217 RESID 19 (G): ----- ----- 1.095 1.393 ----- ----- RESID 20 (S): 5.653 -0.080 -0.152 4.106 0.616 -0.004 RESID 21 (R): 4.251 0.067 0.415 0.954 -0.599 0.452 RESID 22 (N): 2.540 0.224 ----- 0.298 0.721 0.607 RESID 23 (P): ----- -0.257 0.873 2.120 -0.831 ----- RESID 24 (V): 8.468 -0.207 2.816 2.796 0.511 0.861 RESID 25 (S): 0.081 -0.725 3.135 3.029 -1.348 0.752 RESID 26 (R): 6.985 0.387 -1.480 0.215 0.856 -0.671 RESID 27 (R): 3.677 -0.473 0.434 0.330 2.649 -0.276 RESID 28 (T): 19.903 -0.136 1.048 0.066 -0.061 -0.289 RESID 29 (G): -0.550 ----- 0.893 0.714 ----- -0.988 RESID 30 (D): 0.836 -0.032 2.531 0.615 0.750 -0.235 RESID 31 (S): -0.422 -0.326 4.917 1.139 -1.894 1.192 RESID 32 (T): 4.618 -0.040 2.700 1.146 0.627 -0.559 RESID 33 (A): 0.377 -0.585 1.111 3.388 2.388 -0.413 RESID 34 (D): -4.140 0.038 0.537 0.513 -0.374 0.381 RESID 35 (V): 2.095 -0.275 3.403 2.963 -0.473 -0.101 RESID 36 (T): 3.975 -0.158 1.045 2.765 0.965 0.948 RESID 37 (Y): 2.526 -0.207 0.262 2.103 2.977 0.536 RESID 38 (E): -2.535 0.002 1.792 1.658 1.994 0.852 RESID 39 (D): 0.884 0.041 1.781 1.303 0.451 0.478 RESID 40 (A): 3.971 -0.212 0.375 1.048 1.039 0.162 RESID 41 (I): -0.233 -0.132 1.297 -0.686 -0.523 -0.141 RESID 42 (K): 1.085 0.146 2.332 0.802 1.420 -0.536 RESID 43 (E): 1.503 0.306 1.134 0.870 1.421 0.202 RESID 44 (L): 0.908 -0.022 0.971 0.474 1.372 0.734 RESID 45 (Q): 1.774 -0.109 1.174 1.919 0.679 0.667 RESID 46 (K): 0.716 0.128 2.242 1.255 0.574 0.213 RESID 47 (W): -0.809 -0.283 0.483 3.465 0.124 -0.328 RESID 48 (S): 1.367 0.015 1.109 2.065 ----- 0.264 RESID 49 (Q): -1.290 0.121 1.668 0.934 0.467 0.379 RESID 50 (R): 1.671 -0.224 0.248 1.301 1.521 -0.489 RESID 51 (I): 1.768 0.246 3.631 -0.069 2.768 -0.549 RESID 52 (A): 3.735 0.091 2.215 2.062 0.503 1.082 RESID 53 (S): -2.532 0.063 0.394 0.836 0.440 -0.052 RESID 54 (G): 0.812 ----- 0.858 1.592 ----- -0.525 RESID 55 (E): 1.474 -0.086 0.986 1.217 1.393 0.262 RESID 56 (V): 1.062 -0.015 0.640 0.005 0.764 -0.348 RESID 57 (S): 4.451 0.016 0.980 0.813 1.365 0.315 RESID 58 (F): 0.079 -0.469 0.665 2.541 2.373 0.194 RESID 59 (E): -2.225 -0.058 1.307 1.169 0.895 0.587 RESID 60 (E): 3.430 0.026 1.082 1.031 1.978 0.168 RESID 61 (A): 1.015 0.487 0.871 1.240 2.457 0.564 RESID 62 (A): -0.882 -0.423 1.229 1.435 -0.525 -0.105 RESID 63 (S): 1.271 0.429 0.527 1.019 1.319 0.167 RESID 64 (Q): -1.030 -0.218 1.294 0.531 1.914 0.069 RESID 65 (R): -1.094 -0.060 -0.074 -2.252 1.609 -0.820 RESID 66 (S): -1.475 -0.444 1.746 1.089 2.816 0.764 RESID 67 (D): -1.098 0.508 -0.255 0.364 2.791 0.706 RESID 68 (C): 7.335 -0.086 0.483 -0.112 0.292 -0.078 RESID 69 (G): 9.300 ----- 0.078 1.743 ----- -0.196 RESID 70 (S): 2.390 0.117 2.508 1.159 1.981 1.101 RESID 71 (Y): 7.303 -0.297 0.303 2.993 0.187 0.391 RESID 72 (A): 1.777 -0.210 0.923 0.934 0.940 -1.546 RESID 73 (S): 1.575 0.242 2.876 -0.137 0.413 0.294 RESID 74 (G): 4.141 ----- -0.637 3.089 ----- 0.761 RESID 75 (G): 18.058 ----- 2.630 0.487 ----- -0.495 RESID 76 (D): -1.905 -0.010 2.555 2.444 -0.278 -0.610 RESID 77 (L): 6.258 -0.269 1.907 2.451 1.440 0.546 RESID 78 (G): 1.708 ----- -1.369 0.300 ----- 1.077 RESID 79 (F): 0.231 1.396 3.947 -0.195 3.543 0.799 RESID 80 (F): 2.246 0.219 1.060 0.499 1.192 0.309 RESID 81 (S): 0.788 -0.556 -0.612 1.945 1.279 -0.757 RESID 82 (S): -1.940 0.101 0.521 -0.033 1.531 -0.366 RESID 83 (G): 9.646 ----- 1.661 1.619 ----- 1.281 RESID 84 (E): 0.023 -0.147 2.040 3.545 2.525 -0.318 RESID 85 (M): -0.047 -0.107 1.783 -0.385 0.532 1.128 RESID 86 (M): 0.494 -0.218 1.610 3.700 1.896 0.264 RESID 87 (K): 2.735 0.657 -0.878 1.179 1.183 0.229 RESID 88 (P): ----- 0.153 2.276 1.243 1.219 ----- RESID 89 (F): -3.213 -0.517 0.162 0.307 2.425 -0.652 RESID 90 (E): 0.208 -0.109 0.369 2.290 1.549 -0.776 RESID 91 (D): -0.922 -0.128 1.870 0.761 0.374 0.622 RESID 92 (A): 0.227 -0.056 1.279 1.154 1.724 -0.144 RESID 93 (V): -1.232 -0.128 1.362 1.832 1.664 0.368 RESID 94 (R): -3.342 -0.156 -0.658 1.227 0.982 -0.174 RESID 95 (A): -1.979 0.065 0.654 -0.090 0.990 -0.419 RESID 96 (L): 6.689 -0.179 3.809 1.732 1.271 0.201 RESID 97 (K): 0.985 -0.041 2.284 1.546 -1.517 -0.018 RESID 98 (I): 1.218 -0.570 1.654 2.715 1.624 -0.058 RESID 99 (G): 1.681 ----- 0.416 1.625 ----- 0.120 RESID 100 (D): -0.535 -0.083 0.214 0.932 1.481 -0.451 RESID 101 (I): -1.872 0.348 2.194 0.410 -0.349 -0.122 RESID 102 (S): 2.919 -0.452 -0.693 2.934 0.705 0.542 RESID 103 (P): ----- 0.278 -0.081 0.663 0.936 ----- RESID 104 (I): 1.116 0.051 1.578 3.217 1.223 -0.045 RESID 105 (V): 1.863 -0.058 0.191 0.844 3.458 0.398 RESID 106 (Q): 1.649 0.550 0.831 -1.001 1.017 0.035 RESID 107 (T): 1.026 0.333 2.975 2.039 2.853 0.221 RESID 108 (D): -1.629 0.127 1.769 0.548 1.323 0.225 RESID 109 (S): 0.568 0.289 2.665 2.813 1.016 0.590 RESID 110 (G): 4.358 ----- -2.730 1.338 ----- 0.390 RESID 111 (L): 0.990 0.364 0.262 0.193 1.029 -0.262 RESID 112 (H): -2.572 0.214 4.312 0.598 0.193 0.567 RESID 113 (I): -6.216 -0.466 2.370 4.527 2.053 -0.358 RESID 114 (I): 2.868 -0.508 -0.440 2.292 1.406 -0.321 RESID 115 (K): 6.298 -0.301 2.363 0.240 -0.333 -0.021 RESID 116 (R): 2.955 0.079 0.178 1.911 0.671 -0.782 RESID 117 (L): 0.392 0.007 1.147 1.022 1.734 -0.358 DATA CS_STAT_INFO N RMS: 4.083 ppm Count: 109 Average Difference: -1.601 +/- 3.773 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 103 Average Difference: 0.032 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.752 ppm Count: 112 Average Difference: -1.191 +/- 1.290 ppm DATA CS_STAT_INFO CA RMS: 1.748 ppm Count: 113 Average Difference: -1.324 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.648 ppm Count: 102 Average Difference: -1.136 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 109 Average Difference: -0.099 +/- 0.570 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (S): N 117.478 117.478 117.656 -0.178 RESID 5 (S): HA 4.393 4.393 4.423 -0.030 RESID 5 (S): C 175.466 175.466 175.139 0.327 RESID 5 (S): CA 59.622 59.622 60.090 -0.468 RESID 5 (S): CB 64.896 64.896 63.516 1.380 RESID 5 (S): H 8.317 8.317 8.172 0.145 RESID 6 (E): N 123.783 123.783 119.909 3.874 RESID 6 (E): HA 4.278 4.278 4.391 -0.113 RESID 6 (E): C 177.189 177.189 174.887 2.302 RESID 6 (E): CA 57.791 57.791 56.434 1.357 RESID 6 (E): CB 31.568 31.568 30.267 1.301 RESID 6 (E): H 8.359 8.359 7.775 0.584 RESID 7 (K): N 122.875 122.875 117.982 4.893 RESID 7 (K): HA 4.514 4.514 4.038 0.476 RESID 7 (K): C 176.557 176.557 175.164 1.393 RESID 7 (K): CA 56.826 56.826 57.208 -0.382 RESID 7 (K): CB 35.393 35.393 31.204 4.189 RESID 7 (K): H 8.193 8.193 8.398 -0.205 RESID 8 (L): N 123.258 123.258 122.701 0.557 RESID 8 (L): HA 4.394 4.394 4.725 -0.331 RESID 8 (L): C 175.699 175.699 174.117 1.582 RESID 8 (L): CA 54.542 54.542 52.823 1.719 RESID 8 (L): CB 46.512 46.512 46.213 0.299 RESID 8 (L): H 8.265 8.265 8.397 -0.132 RESID 9 (R): N 117.197 117.197 120.766 -3.569 RESID 9 (R): HA 4.604 4.604 4.595 0.009 RESID 9 (R): C 175.633 175.633 173.609 2.024 RESID 9 (R): CA 57.175 57.175 55.174 2.001 RESID 9 (R): CB 35.420 35.420 32.394 3.026 RESID 9 (R): H 7.759 7.759 8.587 -0.828 RESID 10 (A): N 126.954 126.954 128.261 -1.307 RESID 10 (A): HA 5.140 5.140 5.099 0.041 RESID 10 (A): C 174.004 174.004 174.867 -0.863 RESID 10 (A): CA 51.867 51.867 51.171 0.696 RESID 10 (A): CB 25.007 25.007 22.778 2.229 RESID 10 (A): H 7.637 7.637 8.633 -0.996 RESID 11 (A): N 122.081 122.081 124.531 -2.450 RESID 11 (A): HA 5.790 5.790 4.547 1.243 RESID 11 (A): C 177.446 177.446 174.985 2.461 RESID 11 (A): CA 50.276 50.276 49.968 0.308 RESID 11 (A): CB 23.621 23.621 20.633 2.988 RESID 11 (A): H 8.991 8.991 8.651 0.340 RESID 12 (H): N 118.002 118.002 118.670 -0.668 RESID 12 (H): HA 6.129 6.129 5.637 0.492 RESID 12 (H): C 172.689 172.689 172.828 -0.139 RESID 12 (H): CA 55.096 55.096 53.636 1.460 RESID 12 (H): CB 38.732 38.732 33.202 5.530 RESID 12 (H): H 9.489 9.489 7.794 1.695 RESID 13 (L): N 126.276 126.276 120.257 6.019 RESID 13 (L): HA 3.906 3.906 4.993 -1.087 RESID 13 (L): C 174.163 174.163 174.631 -0.468 RESID 13 (L): CA 56.703 56.703 53.643 3.060 RESID 13 (L): CB 45.567 45.567 46.261 -0.694 RESID 13 (L): H 8.866 8.866 9.104 -0.238 RESID 14 (L): N 127.134 127.134 126.721 0.413 RESID 14 (L): HA 4.738 4.738 5.296 -0.558 RESID 14 (L): C 175.626 175.626 174.463 1.163 RESID 14 (L): CA 53.603 53.603 53.423 0.180 RESID 14 (L): CB 45.695 45.695 44.554 1.141 RESID 14 (L): H 7.762 7.762 8.554 -0.792 RESID 15 (V): N 129.450 129.450 128.365 1.085 RESID 15 (V): HA 4.410 4.410 4.411 -0.001 RESID 15 (V): C 177.055 177.055 174.915 2.140 RESID 15 (V): CA 62.841 62.841 60.487 2.354 RESID 15 (V): CB 34.389 34.389 34.193 0.196 RESID 15 (V): H 9.667 9.667 8.687 0.980 RESID 16 (K): N 127.188 127.188 127.246 -0.058 RESID 16 (K): HA 4.482 4.482 4.501 -0.019 RESID 16 (K): C 176.034 176.034 175.190 0.844 RESID 16 (K): CA 58.166 58.166 54.928 3.238 RESID 16 (K): CB 37.794 37.794 34.434 3.360 RESID 16 (K): H 9.138 9.138 8.516 0.622 RESID 17 (F): N 117.138 117.138 120.856 -3.718 RESID 17 (F): HA 5.254 5.254 4.867 0.387 RESID 17 (F): C 176.588 176.588 176.639 -0.051 RESID 17 (F): CA 57.588 57.588 55.698 1.890 RESID 17 (F): CB 40.359 40.359 40.087 0.272 RESID 17 (F): H 8.617 8.617 7.781 0.836 RESID 18 (S): N 120.047 120.047 117.025 3.022 RESID 18 (S): HA 4.019 4.019 4.197 -0.178 RESID 18 (S): C 180.099 180.099 176.066 4.033 RESID 18 (S): CA 62.865 62.865 61.577 1.288 RESID 18 (S): CB 64.300 64.300 63.181 1.119 RESID 18 (S): H 9.437 9.437 9.113 0.324 RESID 19 (G): C 175.458 175.458 174.420 1.038 RESID 19 (G): CA 45.782 45.782 44.609 1.173 RESID 20 (S): N 120.550 120.550 114.894 5.656 RESID 20 (S): HA 3.839 3.839 4.024 -0.185 RESID 20 (S): C 174.702 174.702 174.948 -0.246 RESID 20 (S): CA 62.099 62.099 57.813 4.285 RESID 20 (S): CB 65.081 65.081 64.462 0.619 RESID 20 (S): H 7.236 7.236 7.285 -0.049 RESID 21 (R): N 123.998 123.998 118.578 5.420 RESID 21 (R): HA 4.063 4.063 4.154 -0.091 RESID 21 (R): C 177.005 177.005 175.982 1.023 RESID 21 (R): CA 59.595 59.595 57.444 2.151 RESID 21 (R): CB 30.106 30.106 30.534 -0.428 RESID 21 (R): H 8.544 8.544 8.031 0.513 RESID 22 (N): N 116.403 116.403 116.372 0.031 RESID 22 (N): HA 5.264 5.264 5.018 0.246 RESID 22 (N): CA 50.820 50.820 50.904 -0.084 RESID 22 (N): CB 40.496 40.496 39.963 0.533 RESID 22 (N): H 8.412 8.412 7.934 0.478 RESID 23 (P): HA 4.338 4.338 4.551 -0.213 RESID 23 (P): C 176.381 176.381 174.929 1.452 RESID 23 (P): CA 64.564 64.564 62.619 1.945 RESID 23 (P): CB 29.310 29.310 30.304 -0.994 RESID 24 (V): N 126.905 126.905 120.155 6.750 RESID 24 (V): HA 4.348 4.348 5.188 -0.840 RESID 24 (V): C 176.393 176.393 175.207 1.186 RESID 24 (V): CA 62.839 62.839 60.430 2.409 RESID 24 (V): CB 35.986 35.986 35.937 0.049 RESID 24 (V): H 8.810 8.810 7.888 0.922 RESID 25 (S): N 121.164 121.164 117.750 3.414 RESID 25 (S): HA 4.296 4.296 4.800 -0.504 RESID 25 (S): C 178.264 178.264 174.927 3.337 RESID 25 (S): CA 59.682 59.682 55.536 4.146 RESID 25 (S): CB 64.553 64.553 65.383 -0.830 RESID 25 (S): H 8.657 8.657 8.110 0.547 RESID 26 (R): N 129.578 129.578 125.900 3.678 RESID 26 (R): HA 4.344 4.344 3.985 0.359 RESID 26 (R): C 176.541 176.541 177.593 -1.052 RESID 26 (R): CA 57.260 57.260 56.992 0.268 RESID 26 (R): CB 29.882 29.882 29.106 0.776 RESID 26 (R): H 8.837 8.837 8.935 -0.098 RESID 27 (R): N 119.514 119.514 116.158 3.356 RESID 27 (R): HA 3.790 3.790 4.189 -0.399 RESID 27 (R): C 177.905 177.905 177.663 0.242 RESID 27 (R): CA 58.816 58.816 58.377 0.439 RESID 27 (R): CB 33.064 33.064 30.590 2.474 RESID 27 (R): H 7.439 7.439 7.590 -0.151 RESID 28 (T): N 127.221 127.221 108.705 18.516 RESID 28 (T): HA 4.258 4.258 4.357 -0.099 RESID 28 (T): C 177.078 177.078 175.937 1.141 RESID 28 (T): CA 62.291 62.291 62.354 -0.063 RESID 28 (T): CB 71.224 71.224 71.402 -0.178 RESID 28 (T): H 7.088 7.088 7.597 -0.509 RESID 29 (G): N 110.483 110.483 111.291 -0.808 RESID 29 (G): C 174.471 174.471 173.410 1.061 RESID 29 (G): CA 46.469 46.469 45.404 1.065 RESID 29 (G): H 7.678 7.678 8.535 -0.857 RESID 30 (D): N 120.302 120.302 119.325 0.977 RESID 30 (D): HA 4.763 4.763 4.826 -0.063 RESID 30 (D): C 177.147 177.147 174.529 2.618 RESID 30 (D): CA 54.763 54.763 53.434 1.329 RESID 30 (D): CB 42.950 42.950 42.006 0.944 RESID 30 (D): H 8.128 8.128 8.208 -0.080 RESID 31 (S): N 113.726 113.726 115.128 -1.402 RESID 31 (S): HA 4.629 4.629 5.376 -0.747 RESID 31 (S): C 178.127 178.127 175.066 3.061 RESID 31 (S): CA 58.869 58.869 59.363 -0.494 RESID 31 (S): CB 64.796 64.796 64.016 0.780 RESID 31 (S): H 8.633 8.633 8.469 0.164 RESID 32 (T): N 120.655 120.655 116.520 4.135 RESID 32 (T): HA 4.589 4.589 4.474 0.115 RESID 32 (T): C 176.368 176.368 173.479 2.889 RESID 32 (T): CA 62.892 62.892 61.506 1.386 RESID 32 (T): CB 69.624 69.624 68.484 1.141 RESID 32 (T): H 8.397 8.397 8.544 -0.147 RESID 33 (A): N 124.923 124.923 124.219 0.704 RESID 33 (A): HA 3.795 3.795 4.397 -0.602 RESID 33 (A): C 177.708 177.708 176.424 1.284 RESID 33 (A): CA 55.828 55.828 52.628 3.200 RESID 33 (A): CB 19.849 19.849 17.754 2.095 RESID 33 (A): H 8.251 8.251 8.520 -0.269 RESID 34 (D): N 114.016 114.016 119.106 -5.090 RESID 34 (D): HA 4.731 4.731 4.731 0.000 RESID 34 (D): C 176.973 176.973 176.096 0.877 RESID 34 (D): CA 54.581 54.581 54.012 0.569 RESID 34 (D): CB 41.900 41.900 42.390 -0.490 RESID 34 (D): H 8.398 8.398 7.925 0.473 RESID 35 (V): N 123.637 123.637 121.336 2.301 RESID 35 (V): HA 4.260 4.260 4.544 -0.284 RESID 35 (V): C 177.725 177.725 174.615 3.110 RESID 35 (V): CA 63.492 63.492 59.881 3.611 RESID 35 (V): CB 33.757 33.757 33.995 -0.238 RESID 35 (V): H 7.323 7.323 7.425 -0.102 RESID 36 (T): N 121.552 121.552 120.117 1.435 RESID 36 (T): HA 4.642 4.642 4.713 -0.071 RESID 36 (T): C 176.268 176.268 175.564 0.704 RESID 36 (T): CA 62.597 62.597 60.258 2.339 RESID 36 (T): CB 72.388 72.388 70.734 1.655 RESID 36 (T): H 9.078 9.078 8.096 0.982 RESID 37 (Y): N 122.486 122.486 119.874 2.612 RESID 37 (Y): HA 3.434 3.434 3.605 -0.171 RESID 37 (Y): C 177.216 177.216 177.294 -0.078 RESID 37 (Y): CA 63.041 63.041 60.574 2.467 RESID 37 (Y): CB 39.494 39.494 36.458 3.036 RESID 37 (Y): H 9.247 9.247 8.589 0.658 RESID 38 (E): N 116.626 116.626 120.208 -3.582 RESID 38 (E): HA 3.679 3.679 3.505 0.174 RESID 38 (E): C 180.453 180.453 178.931 1.522 RESID 38 (E): CA 61.445 61.445 59.617 1.828 RESID 38 (E): CB 30.159 30.159 28.816 1.343 RESID 38 (E): H 8.782 8.782 7.949 0.833 RESID 39 (D): N 120.670 120.670 119.847 0.823 RESID 39 (D): HA 4.372 4.372 4.325 0.047 RESID 39 (D): C 180.015 180.015 178.482 1.533 RESID 39 (D): CA 58.219 58.219 57.222 0.997 RESID 39 (D): CB 41.234 41.234 40.627 0.607 RESID 39 (D): H 7.916 7.916 8.041 -0.125 RESID 40 (A): N 126.126 126.126 123.431 2.695 RESID 40 (A): HA 3.840 3.840 4.143 -0.303 RESID 40 (A): C 179.923 179.923 179.344 0.579 RESID 40 (A): CA 56.345 56.345 54.997 1.348 RESID 40 (A): CB 19.853 19.853 18.846 1.007 RESID 40 (A): H 8.318 8.318 8.026 0.292 RESID 41 (I): N 118.850 118.850 119.276 -0.426 RESID 41 (I): HA 3.468 3.468 3.580 -0.112 RESID 41 (I): C 179.106 179.106 177.917 1.189 RESID 41 (I): CA 64.379 64.379 65.225 -0.846 RESID 41 (I): CB 37.291 37.291 37.871 -0.580 RESID 41 (I): H 8.151 8.151 8.262 -0.111 RESID 42 (K): N 120.585 120.585 119.185 1.400 RESID 42 (K): HA 3.984 3.984 3.866 0.118 RESID 42 (K): C 180.883 180.883 178.416 2.467 RESID 42 (K): CA 60.885 60.885 59.887 0.998 RESID 42 (K): CB 33.541 33.541 32.079 1.462 RESID 42 (K): H 7.519 7.519 8.296 -0.777 RESID 43 (E): N 121.167 121.167 119.917 1.250 RESID 43 (E): HA 4.316 4.316 4.039 0.277 RESID 43 (E): C 179.969 179.969 178.915 1.054 RESID 43 (E): CA 60.006 60.006 59.349 0.657 RESID 43 (E): CB 30.741 30.741 29.582 1.159 RESID 43 (E): H 7.911 7.911 7.645 0.266 RESID 44 (L): N 121.081 121.081 120.466 0.615 RESID 44 (L): HA 4.191 4.191 4.220 -0.029 RESID 44 (L): C 180.778 180.778 179.791 0.987 RESID 44 (L): CA 58.933 58.933 58.470 0.463 RESID 44 (L): CB 42.885 42.885 41.634 1.251 RESID 44 (L): H 8.424 8.424 7.987 0.437 RESID 45 (Q): N 121.129 121.129 119.337 1.792 RESID 45 (Q): HA 4.029 4.029 4.152 -0.123 RESID 45 (Q): C 179.911 179.911 178.808 1.103 RESID 45 (Q): CA 60.359 60.359 58.422 1.937 RESID 45 (Q): CB 29.022 29.022 28.304 0.718 RESID 45 (Q): H 8.971 8.971 8.343 0.628 RESID 46 (K): N 121.830 121.830 120.982 0.848 RESID 46 (K): HA 4.007 4.007 3.981 0.026 RESID 46 (K): C 180.898 180.898 178.844 2.054 RESID 46 (K): CA 60.644 60.644 59.764 0.880 RESID 46 (K): CB 32.464 32.464 32.195 0.269 RESID 46 (K): H 7.769 7.769 7.607 0.162 RESID 47 (W): N 119.737 119.737 121.273 -1.536 RESID 47 (W): HA 3.956 3.956 4.230 -0.274 RESID 47 (W): C 179.173 179.173 178.511 0.662 RESID 47 (W): CA 63.046 63.046 60.081 2.965 RESID 47 (W): CB 29.615 29.615 29.580 0.035 RESID 47 (W): H 8.002 8.002 8.638 -0.636 RESID 48 (S): N 114.940 114.940 113.508 1.432 RESID 48 (S): HA 4.072 4.072 4.039 0.033 RESID 48 (S): C 178.249 178.249 177.080 1.169 RESID 48 (S): CA 63.707 63.707 61.688 2.019 RESID 48 (S): H 8.901 8.901 8.686 0.215 RESID 49 (Q): N 121.411 121.411 122.764 -1.353 RESID 49 (Q): HA 4.197 4.197 4.067 0.130 RESID 49 (Q): C 179.809 179.809 178.000 1.809 RESID 49 (Q): CA 59.859 59.859 58.972 0.887 RESID 49 (Q): CB 29.193 29.193 28.693 0.500 RESID 49 (Q): H 7.950 7.950 7.526 0.424 RESID 50 (R): N 121.809 121.809 119.763 2.046 RESID 50 (R): HA 4.051 4.051 4.294 -0.243 RESID 50 (R): C 179.464 179.464 179.286 0.178 RESID 50 (R): CA 61.047 61.047 59.529 1.518 RESID 50 (R): CB 31.993 31.993 30.321 1.672 RESID 50 (R): H 7.834 7.834 8.226 -0.392 RESID 51 (I): N 120.569 120.569 118.322 2.247 RESID 51 (I): HA 4.488 4.488 4.246 0.242 RESID 51 (I): C 181.848 181.848 178.095 3.753 RESID 51 (I): CA 64.563 64.563 64.650 -0.087 RESID 51 (I): CB 40.693 40.693 37.903 2.790 RESID 51 (I): H 8.127 8.127 8.655 -0.528 RESID 52 (A): N 124.538 124.538 121.072 3.466 RESID 52 (A): HA 4.209 4.209 4.171 0.038 RESID 52 (A): C 181.120 181.120 178.737 2.383 RESID 52 (A): CA 56.419 56.419 54.161 2.258 RESID 52 (A): CB 19.416 19.416 19.071 0.345 RESID 52 (A): H 8.526 8.526 7.446 1.080 RESID 53 (S): N 111.097 111.097 113.913 -2.816 RESID 53 (S): HA 4.428 4.428 4.311 0.117 RESID 53 (S): C 176.608 176.608 176.199 0.409 RESID 53 (S): CA 60.248 60.248 59.471 0.777 RESID 53 (S): CB 65.098 65.098 64.333 0.765 RESID 53 (S): H 8.124 8.124 8.455 -0.331 RESID 54 (G): N 110.581 110.581 109.284 1.297 RESID 54 (G): C 175.699 175.699 174.915 0.784 RESID 54 (G): CA 46.431 46.431 44.807 1.624 RESID 54 (G): H 7.904 7.904 8.261 -0.357 RESID 55 (E): N 122.231 122.231 120.252 1.979 RESID 55 (E): HA 4.003 4.003 4.103 -0.100 RESID 55 (E): C 177.647 177.647 176.828 0.819 RESID 55 (E): CA 60.088 60.088 58.517 1.571 RESID 55 (E): CB 31.623 31.623 30.265 1.358 RESID 55 (E): H 8.204 8.204 8.023 0.181 RESID 56 (V): N 111.615 111.615 111.189 0.426 RESID 56 (V): HA 4.579 4.579 4.544 0.035 RESID 56 (V): C 175.225 175.225 174.329 0.896 RESID 56 (V): CA 59.684 59.684 60.014 -0.330 RESID 56 (V): CB 36.533 36.533 36.022 0.512 RESID 56 (V): H 7.274 7.274 7.479 -0.205 RESID 57 (S): N 119.532 119.532 114.070 5.462 RESID 57 (S): HA 4.692 4.692 4.807 -0.115 RESID 57 (S): C 176.092 176.092 175.444 0.648 RESID 57 (S): CA 58.189 58.189 56.675 1.514 RESID 57 (S): CB 66.447 66.447 65.197 1.250 RESID 57 (S): H 8.637 8.637 8.184 0.453 RESID 58 (F): N 123.609 123.609 122.409 1.200 RESID 58 (F): HA 3.654 3.654 4.124 -0.470 RESID 58 (F): C 177.469 177.469 176.822 0.647 RESID 58 (F): CA 63.857 63.857 61.950 1.907 RESID 58 (F): CB 40.966 40.966 39.062 1.904 RESID 58 (F): H 9.326 9.326 9.146 0.180 RESID 59 (E): N 116.994 116.994 119.211 -2.217 RESID 59 (E): HA 4.205 4.205 4.203 0.002 RESID 59 (E): C 180.852 180.852 179.203 1.649 RESID 59 (E): CA 61.367 61.367 59.909 1.458 RESID 59 (E): CB 29.830 29.830 29.020 0.810 RESID 59 (E): H 9.464 9.464 8.518 0.946 RESID 60 (E): N 122.452 122.452 118.789 3.663 RESID 60 (E): HA 4.023 4.023 4.052 -0.029 RESID 60 (E): C 179.899 179.899 178.754 1.145 RESID 60 (E): CA 60.013 60.013 58.882 1.131 RESID 60 (E): CB 31.185 31.185 29.128 2.057 RESID 60 (E): H 7.978 7.978 7.668 0.310 RESID 61 (A): N 123.053 123.053 121.432 1.621 RESID 61 (A): HA 3.581 3.581 3.373 0.208 RESID 61 (A): C 179.854 179.854 179.352 0.502 RESID 61 (A): CA 55.881 55.881 54.429 1.452 RESID 61 (A): CB 20.060 20.060 17.685 2.375 RESID 61 (A): H 8.157 8.157 7.674 0.483 RESID 62 (A): N 120.029 120.029 120.807 -0.778 RESID 62 (A): HA 3.552 3.552 3.979 -0.427 RESID 62 (A): C 181.080 181.080 179.831 1.249 RESID 62 (A): CA 56.418 56.418 54.875 1.543 RESID 62 (A): CB 18.042 18.042 18.542 -0.500 RESID 62 (A): H 8.540 8.540 8.635 -0.095 RESID 63 (S): N 113.010 113.010 111.557 1.453 RESID 63 (S): HA 4.766 4.766 4.410 0.356 RESID 63 (S): C 176.299 176.299 175.615 0.684 RESID 63 (S): CA 62.414 62.414 61.340 1.074 RESID 63 (S): CB 64.687 64.687 63.412 1.275 RESID 63 (S): H 8.013 8.013 7.893 0.120 RESID 64 (Q): N 115.830 115.830 116.389 -0.559 RESID 64 (Q): HA 4.130 4.130 4.412 -0.282 RESID 64 (Q): C 178.579 178.579 176.879 1.700 RESID 64 (Q): CA 58.366 58.366 57.075 1.291 RESID 64 (Q): CB 31.376 31.376 29.671 1.705 RESID 64 (Q): H 7.496 7.496 7.498 -0.002 RESID 65 (R): N 115.716 115.716 117.016 -1.300 RESID 65 (R): HA 4.461 4.461 4.417 0.044 RESID 65 (R): C 176.601 176.601 176.802 -0.201 RESID 65 (R): CA 52.631 52.631 55.262 -2.631 RESID 65 (R): CB 32.656 32.656 30.804 1.852 RESID 65 (R): H 7.693 7.693 8.384 -0.691 RESID 66 (S): N 114.680 114.680 115.207 -0.527 RESID 66 (S): HA 4.222 4.222 4.640 -0.418 RESID 66 (S): C 177.034 177.034 175.000 2.034 RESID 66 (S): CA 59.677 59.677 58.234 1.443 RESID 66 (S): CB 65.786 65.786 63.441 2.345 RESID 66 (S): H 8.528 8.528 7.528 1.000 RESID 67 (D): N 123.612 123.612 125.540 -1.928 RESID 67 (D): HA 4.899 4.899 4.440 0.459 RESID 67 (D): C 176.674 176.674 176.583 0.091 RESID 67 (D): CA 55.991 55.991 56.590 -0.599 RESID 67 (D): CB 43.657 43.657 41.389 2.268 RESID 67 (D): H 9.645 9.645 8.772 0.873 RESID 68 (C): N 124.716 124.716 118.421 6.295 RESID 68 (C): HA 4.445 4.445 4.509 -0.064 RESID 68 (C): C 177.747 177.747 177.102 0.645 RESID 68 (C): CA 60.118 60.118 59.825 0.293 RESID 68 (C): CB 30.459 30.459 29.662 0.797 RESID 68 (C): H 7.903 7.903 7.681 0.222 RESID 69 (G): N 118.503 118.503 112.538 5.965 RESID 69 (G): C 175.872 175.872 175.270 0.602 RESID 69 (G): CA 48.942 48.942 47.509 1.433 RESID 69 (G): H 8.811 8.811 9.055 -0.244 RESID 70 (S): N 120.316 120.316 117.850 2.466 RESID 70 (S): HA 4.245 4.245 4.046 0.199 RESID 70 (S): C 178.404 178.404 175.937 2.467 RESID 70 (S): CA 61.611 61.611 60.394 1.217 RESID 70 (S): CB 64.297 64.297 62.464 1.833 RESID 70 (S): H 9.556 9.556 7.763 1.793 RESID 71 (Y): N 129.376 129.376 121.851 7.525 RESID 71 (Y): HA 4.031 4.031 4.373 -0.342 RESID 71 (Y): C 177.613 177.613 177.447 0.166 RESID 71 (Y): CA 62.392 62.392 59.806 2.587 RESID 71 (Y): CB 36.797 36.797 36.762 0.035 RESID 71 (Y): H 8.584 8.584 8.442 0.142 RESID 72 (A): N 122.673 122.673 121.315 1.358 RESID 72 (A): HA 3.645 3.645 3.922 -0.277 RESID 72 (A): C 179.011 179.011 178.200 0.811 RESID 72 (A): CA 54.290 54.290 53.590 0.700 RESID 72 (A): CB 19.121 19.121 18.037 1.084 RESID 72 (A): H 5.645 5.645 7.097 -1.452 RESID 73 (S): N 114.496 114.496 112.523 1.973 RESID 73 (S): HA 4.782 4.782 4.412 0.370 RESID 73 (S): C 177.320 177.320 175.167 2.153 RESID 73 (S): CA 57.287 57.287 58.194 -0.907 RESID 73 (S): CB 64.538 64.538 64.229 0.309 RESID 73 (S): H 7.654 7.654 7.144 0.510 RESID 74 (G): N 112.182 112.182 107.908 4.274 RESID 74 (G): C 174.379 174.379 174.921 -0.542 RESID 74 (G): CA 48.434 48.434 45.265 3.169 RESID 74 (G): H 7.933 7.933 7.540 0.393 RESID 75 (G): N 126.463 126.463 108.355 18.108 RESID 75 (G): C 175.121 175.121 172.260 2.861 RESID 75 (G): CA 46.072 46.072 45.674 0.398 RESID 75 (G): H 7.994 7.994 8.472 -0.478 RESID 76 (D): N 118.815 118.815 120.116 -1.301 RESID 76 (D): HA 4.414 4.414 4.338 0.076 RESID 76 (D): C 177.362 177.362 174.600 2.762 RESID 76 (D): CA 56.123 56.123 53.243 2.880 RESID 76 (D): CB 42.451 42.451 42.665 -0.214 RESID 76 (D): H 6.956 6.956 7.447 -0.491 RESID 77 (L): N 128.720 128.720 122.754 5.966 RESID 77 (L): HA 4.355 4.355 4.440 -0.085 RESID 77 (L): C 179.412 179.412 177.428 1.984 RESID 77 (L): CA 56.134 56.134 53.511 2.623 RESID 77 (L): CB 44.842 44.842 42.990 1.852 RESID 77 (L): H 8.694 8.694 8.228 0.466 RESID 78 (G): N 109.695 109.695 108.297 1.398 RESID 78 (G): C 173.473 173.473 174.586 -1.113 RESID 78 (G): CA 45.346 45.346 45.093 0.253 RESID 78 (G): H 8.682 8.682 7.743 0.939 RESID 79 (F): N 115.646 115.646 115.427 0.219 RESID 79 (F): HA 5.219 5.219 4.333 0.886 RESID 79 (F): C 178.904 178.904 174.935 3.969 RESID 79 (F): CA 59.456 59.456 59.092 0.364 RESID 79 (F): CB 41.817 41.817 37.549 4.268 RESID 79 (F): H 8.203 8.203 7.437 0.766 RESID 80 (F): N 119.508 119.508 119.585 -0.077 RESID 80 (F): HA 5.137 5.137 5.123 0.014 RESID 80 (F): C 174.331 174.331 174.477 -0.146 RESID 80 (F): CA 56.896 56.896 55.198 1.698 RESID 80 (F): CB 42.463 42.463 41.566 0.897 RESID 80 (F): H 9.112 9.112 9.104 0.008 RESID 81 (S): N 116.578 116.578 116.933 -0.355 RESID 81 (S): HA 4.957 4.957 4.940 0.017 RESID 81 (S): C 176.191 176.191 174.708 1.483 RESID 81 (S): CA 58.065 58.065 56.569 1.496 RESID 81 (S): CB 66.514 66.514 64.158 2.356 RESID 81 (S): H 8.930 8.930 9.584 -0.654 RESID 82 (S): N 118.715 118.715 120.308 -1.593 RESID 82 (S): HA 4.420 4.420 4.007 0.413 RESID 82 (S): C 176.946 176.946 174.673 2.273 RESID 82 (S): CA 60.988 60.988 60.611 0.377 RESID 82 (S): CB 64.242 64.242 61.913 2.329 RESID 82 (S): H 8.751 8.751 9.003 -0.252 RESID 83 (G): N 117.069 117.069 110.478 6.591 RESID 83 (G): C 175.628 175.628 173.837 1.791 RESID 83 (G): CA 46.632 46.632 45.023 1.609 RESID 83 (G): H 10.009 10.009 8.102 1.907 RESID 84 (E): N 120.322 120.322 120.143 0.179 RESID 84 (E): HA 4.231 4.231 4.499 -0.268 RESID 84 (E): C 178.456 178.456 176.490 1.966 RESID 84 (E): CA 59.727 59.727 56.904 2.823 RESID 84 (E): CB 32.721 32.721 30.203 2.518 RESID 84 (E): H 7.812 7.812 8.837 -1.025 RESID 85 (M): N 117.156 117.156 115.911 1.245 RESID 85 (M): HA 4.569 4.569 4.674 -0.105 RESID 85 (M): C 176.991 176.991 175.175 1.816 RESID 85 (M): CA 53.174 53.174 54.080 -0.906 RESID 85 (M): CB 34.386 34.386 33.582 0.804 RESID 85 (M): H 8.601 8.601 7.553 1.048 RESID 86 (M): N 119.413 119.413 119.366 0.047 RESID 86 (M): HA 4.273 4.273 4.453 -0.180 RESID 86 (M): C 178.979 178.979 177.500 1.479 RESID 86 (M): CA 58.320 58.320 55.611 2.709 RESID 86 (M): CB 34.339 34.339 33.060 1.278 RESID 86 (M): H 8.413 8.413 8.374 0.039 RESID 87 (K): N 126.834 126.834 122.836 3.998 RESID 87 (K): HA 4.740 4.740 4.054 0.686 RESID 87 (K): C 175.267 175.267 176.557 -1.290 RESID 87 (K): CA 62.461 62.461 61.663 0.798 RESID 87 (K): CB 31.435 31.435 30.304 1.131 RESID 87 (K): H 9.099 9.099 8.886 0.213 RESID 88 (P): HA 4.465 4.465 4.306 0.159 RESID 88 (P): C 180.671 180.671 178.308 2.363 RESID 88 (P): CA 66.743 66.743 65.605 1.138 RESID 88 (P): CB 32.256 32.256 31.325 0.931 RESID 89 (F): N 116.583 116.583 118.946 -2.363 RESID 89 (F): HA 3.647 3.647 4.129 -0.482 RESID 89 (F): C 177.086 177.086 176.948 0.138 RESID 89 (F): CA 61.484 61.484 60.556 0.928 RESID 89 (F): CB 41.510 41.510 38.790 2.720 RESID 89 (F): H 7.102 7.102 7.882 -0.780 RESID 90 (E): N 120.506 120.506 119.598 0.908 RESID 90 (E): HA 3.724 3.724 3.698 0.026 RESID 90 (E): C 179.102 179.102 178.600 0.502 RESID 90 (E): CA 61.857 61.857 59.628 2.229 RESID 90 (E): CB 30.784 30.784 29.403 1.381 RESID 90 (E): H 8.126 8.126 8.726 -0.600 RESID 91 (D): N 118.355 118.355 119.687 -1.332 RESID 91 (D): HA 4.235 4.235 4.353 -0.118 RESID 91 (D): C 180.067 180.067 178.324 1.743 RESID 91 (D): CA 58.304 58.304 57.291 1.013 RESID 91 (D): CB 41.026 41.026 40.761 0.265 RESID 91 (D): H 9.121 9.121 8.297 0.824 RESID 92 (A): N 121.718 121.718 121.141 0.577 RESID 92 (A): HA 4.072 4.072 4.085 -0.013 RESID 92 (A): C 181.131 181.131 179.442 1.689 RESID 92 (A): CA 55.845 55.845 55.167 0.678 RESID 92 (A): CB 20.099 20.099 18.371 1.728 RESID 92 (A): H 7.154 7.154 7.567 -0.413 RESID 93 (V): N 117.315 117.315 116.892 0.423 RESID 93 (V): HA 3.415 3.415 3.648 -0.233 RESID 93 (V): C 178.908 178.908 177.846 1.062 RESID 93 (V): CA 67.754 67.754 65.859 1.895 RESID 93 (V): CB 32.349 32.349 31.439 0.910 RESID 93 (V): H 7.797 7.797 7.029 0.768 RESID 94 (R): N 116.826 116.826 117.995 -1.169 RESID 94 (R): HA 3.854 3.854 4.185 -0.331 RESID 94 (R): C 177.858 177.858 177.527 0.331 RESID 94 (R): CA 60.466 60.466 58.256 2.210 RESID 94 (R): CB 31.088 31.088 30.034 1.054 RESID 94 (R): H 8.154 8.154 7.589 0.565 RESID 95 (A): N 118.849 118.849 121.302 -2.453 RESID 95 (A): HA 4.293 4.293 4.221 0.072 RESID 95 (A): C 178.452 178.452 177.635 0.817 RESID 95 (A): CA 53.477 53.477 53.236 0.241 RESID 95 (A): CB 20.147 20.147 19.023 1.124 RESID 95 (A): H 7.067 7.067 7.444 -0.377 RESID 96 (L): N 120.871 120.871 112.743 8.128 RESID 96 (L): HA 4.514 4.514 4.797 -0.283 RESID 96 (L): C 179.045 179.045 175.558 3.487 RESID 96 (L): CA 55.163 55.163 52.737 2.426 RESID 96 (L): CB 44.932 44.932 43.780 1.152 RESID 96 (L): H 7.396 7.396 7.379 0.017 RESID 97 (K): N 121.289 121.289 120.450 0.839 RESID 97 (K): HA 4.408 4.408 4.409 -0.001 RESID 97 (K): C 178.629 178.629 176.587 2.042 RESID 97 (K): CA 56.294 56.294 54.783 1.511 RESID 97 (K): CB 33.395 33.395 33.835 -0.440 RESID 97 (K): H 8.274 8.274 8.554 -0.280 RESID 98 (I): N 122.343 122.343 123.689 -1.346 RESID 98 (I): HA 3.065 3.065 3.692 -0.627 RESID 98 (I): C 178.406 178.406 176.889 1.517 RESID 98 (I): CA 66.294 66.294 63.314 2.980 RESID 98 (I): CB 38.162 38.162 36.839 1.323 RESID 98 (I): H 8.396 8.396 8.508 -0.112 RESID 99 (G): N 118.074 118.074 116.059 2.015 RESID 99 (G): C 174.605 174.605 174.378 0.227 RESID 99 (G): CA 46.173 46.173 44.568 1.605 RESID 99 (G): H 8.988 8.988 8.992 -0.004 RESID 100 (D): N 121.984 121.984 122.532 -0.548 RESID 100 (D): HA 4.795 4.795 4.879 -0.084 RESID 100 (D): C 175.344 175.344 175.403 -0.059 RESID 100 (D): CA 55.037 55.037 54.508 0.529 RESID 100 (D): CB 43.953 43.953 42.358 1.595 RESID 100 (D): H 7.978 7.978 8.531 -0.553 RESID 101 (I): N 117.483 117.483 120.974 -3.491 RESID 101 (I): HA 5.160 5.160 4.664 0.496 RESID 101 (I): C 178.147 178.147 175.404 2.743 RESID 101 (I): CA 60.336 60.336 60.235 0.101 RESID 101 (I): CB 41.293 41.293 41.277 0.016 RESID 101 (I): H 8.048 8.048 8.241 -0.193 RESID 102 (S): N 126.778 126.778 124.120 2.658 RESID 102 (S): HA 4.526 4.526 5.068 -0.542 RESID 102 (S): C 172.735 172.735 172.917 -0.182 RESID 102 (S): CA 59.441 59.441 55.977 3.463 RESID 102 (S): CB 64.572 64.572 63.363 1.209 RESID 102 (S): H 9.722 9.722 9.208 0.514 RESID 103 (P): HA 4.819 4.819 4.578 0.241 RESID 103 (P): C 176.647 176.647 176.762 -0.115 RESID 103 (P): CA 63.128 63.128 62.306 0.822 RESID 103 (P): CB 33.439 33.439 32.378 1.061 RESID 104 (I): N 120.048 120.048 117.918 2.130 RESID 104 (I): HA 4.307 4.307 4.410 -0.103 RESID 104 (I): C 178.021 178.021 176.084 1.937 RESID 104 (I): CA 65.141 65.141 60.857 4.284 RESID 104 (I): CB 38.970 38.970 36.361 2.609 RESID 104 (I): H 8.199 8.199 8.269 -0.070 RESID 105 (V): N 130.676 130.676 129.223 1.453 RESID 105 (V): HA 4.357 4.357 4.327 0.030 RESID 105 (V): C 175.118 175.118 175.291 -0.173 RESID 105 (V): CA 61.807 61.807 61.393 0.414 RESID 105 (V): CB 37.383 37.383 32.544 4.839 RESID 105 (V): H 9.285 9.285 9.362 -0.077 RESID 106 (Q): N 128.464 128.464 127.473 0.991 RESID 106 (Q): HA 5.449 5.449 4.592 0.857 RESID 106 (Q): C 176.704 176.704 175.933 0.771 RESID 106 (Q): CA 56.060 56.060 56.875 -0.815 RESID 106 (Q): CB 31.032 31.032 29.166 1.866 RESID 106 (Q): H 8.900 8.900 8.902 -0.002 RESID 107 (T): N 116.680 116.680 117.799 -1.119 RESID 107 (T): HA 4.978 4.978 4.807 0.171 RESID 107 (T): C 177.189 177.189 174.456 2.733 RESID 107 (T): CA 61.836 61.836 59.413 2.423 RESID 107 (T): CB 73.663 73.663 71.049 2.614 RESID 107 (T): H 9.275 9.275 8.791 0.484 RESID 108 (D): N 119.651 119.651 120.372 -0.721 RESID 108 (D): HA 4.578 4.578 4.353 0.225 RESID 108 (D): C 179.034 179.034 177.100 1.934 RESID 108 (D): CA 57.955 57.955 57.353 0.602 RESID 108 (D): CB 42.016 42.016 40.963 1.053 RESID 108 (D): H 8.945 8.945 8.941 0.004 RESID 109 (S): N 114.257 114.257 113.371 0.886 RESID 109 (S): HA 4.642 4.642 4.284 0.358 RESID 109 (S): C 177.224 177.224 174.219 3.005 RESID 109 (S): CA 62.788 62.788 60.198 2.590 RESID 109 (S): CB 64.767 64.767 63.516 1.251 RESID 109 (S): H 8.968 8.968 8.432 0.536 RESID 110 (G): N 111.288 111.288 106.641 4.647 RESID 110 (G): C 169.468 169.468 172.192 -2.724 RESID 110 (G): CA 46.698 46.698 45.096 1.602 RESID 110 (G): H 7.829 7.829 7.669 0.160 RESID 111 (L): N 122.506 122.506 121.482 1.024 RESID 111 (L): HA 5.371 5.371 4.761 0.610 RESID 111 (L): C 175.948 175.948 175.205 0.743 RESID 111 (L): CA 54.276 54.276 54.069 0.207 RESID 111 (L): CB 45.775 45.775 45.038 0.737 RESID 111 (L): H 8.143 8.143 8.559 -0.416 RESID 112 (H): N 119.518 119.518 121.964 -2.446 RESID 112 (H): HA 6.095 6.095 5.824 0.271 RESID 112 (H): C 179.186 179.186 174.740 4.446 RESID 112 (H): CA 55.380 55.380 54.715 0.665 RESID 112 (H): CB 33.838 33.838 33.425 0.413 RESID 112 (H): H 9.764 9.764 8.553 1.211 RESID 113 (I): N 113.128 113.128 119.732 -6.604 RESID 113 (I): HA 4.459 4.459 5.242 -0.783 RESID 113 (I): C 176.666 176.666 174.445 2.221 RESID 113 (I): CA 64.437 64.437 59.796 4.641 RESID 113 (I): CB 42.736 42.736 40.285 2.451 RESID 113 (I): H 8.117 8.117 8.328 -0.211 RESID 114 (I): N 125.121 125.121 122.873 2.248 RESID 114 (I): HA 4.770 4.770 5.370 -0.600 RESID 114 (I): C 173.792 173.792 174.348 -0.556 RESID 114 (I): CA 61.984 61.984 59.709 2.275 RESID 114 (I): CB 43.683 43.683 42.341 1.342 RESID 114 (I): H 8.604 8.604 8.578 0.026 RESID 115 (K): N 127.966 127.966 121.715 6.251 RESID 115 (K): HA 5.173 5.173 5.375 -0.202 RESID 115 (K): C 177.267 177.267 174.873 2.394 RESID 115 (K): CA 54.375 54.375 54.193 0.182 RESID 115 (K): CB 36.513 36.513 36.848 -0.335 RESID 115 (K): H 9.075 9.075 9.106 -0.031 RESID 116 (R): N 126.762 126.762 123.188 3.574 RESID 116 (R): HA 4.335 4.335 4.310 0.025 RESID 116 (R): C 176.109 176.109 176.093 0.016 RESID 116 (R): CA 58.823 58.823 56.628 2.195 RESID 116 (R): CB 31.857 31.857 31.175 0.682 RESID 116 (R): H 7.830 7.830 8.541 -0.711 RESID 117 (L): N 128.545 128.545 128.227 0.318 RESID 117 (L): HA 4.623 4.623 4.672 -0.049 RESID 117 (L): C 176.857 176.857 175.842 1.015 RESID 117 (L): CA 55.992 55.992 55.084 0.908 RESID 117 (L): CB 45.139 45.139 43.410 1.729 RESID 117 (L): H 8.534 8.534 8.930 -0.396 N HA C CA CB H RESID 6 (E): 3.874 -0.113 2.302 1.357 1.301 0.584 RESID 7 (K): 4.893 0.476 1.393 -0.382 4.189 -0.205 RESID 8 (L): 0.557 -0.331 1.582 1.719 0.299 -0.132 RESID 9 (R): -3.569 0.009 2.024 2.001 3.026 -0.828 RESID 10 (A): -1.307 0.041 -0.863 0.696 2.229 -0.996 RESID 11 (A): -2.450 1.243 2.461 0.308 2.988 0.340 RESID 12 (H): -0.668 0.492 -0.139 1.460 5.530 1.695 RESID 13 (L): 6.019 -1.087 -0.468 3.060 -0.694 -0.238 RESID 14 (L): 0.413 -0.558 1.163 0.180 1.141 -0.792 RESID 15 (V): 1.085 -0.001 2.140 2.354 0.196 0.980 RESID 16 (K): -0.058 -0.019 0.844 3.238 3.360 0.622 RESID 17 (F): -3.718 0.387 -0.051 1.890 0.272 0.836 RESID 18 (S): 3.022 -0.178 4.033 1.288 1.119 0.324 RESID 19 (G): ----- ----- 1.038 1.173 ----- ----- RESID 20 (S): 5.656 -0.185 -0.246 4.285 0.619 -0.049 RESID 21 (R): 5.420 -0.091 1.023 2.151 -0.428 0.513 RESID 22 (N): 0.031 0.246 ----- -0.084 0.533 0.478 RESID 23 (P): ----- -0.213 1.452 1.945 -0.994 ----- RESID 24 (V): 6.750 -0.840 1.186 2.409 0.049 0.922 RESID 25 (S): 3.414 -0.504 3.337 4.146 -0.830 0.547 RESID 26 (R): 3.678 0.359 -1.052 0.268 0.776 -0.098 RESID 27 (R): 3.356 -0.399 0.242 0.439 2.474 -0.151 RESID 28 (T): 18.516 -0.099 1.141 -0.063 -0.178 -0.509 RESID 29 (G): -0.808 ----- 1.061 1.065 ----- -0.857 RESID 30 (D): 0.977 -0.063 2.618 1.329 0.944 -0.080 RESID 31 (S): -1.402 -0.747 3.061 -0.494 0.780 0.164 RESID 32 (T): 4.135 0.115 2.889 1.386 1.141 -0.147 RESID 33 (A): 0.704 -0.602 1.284 3.200 2.095 -0.269 RESID 34 (D): -5.090 0.000 0.877 0.569 -0.490 0.473 RESID 35 (V): 2.301 -0.284 3.110 3.611 -0.238 -0.102 RESID 36 (T): 1.435 -0.071 0.704 2.339 1.655 0.982 RESID 37 (Y): 2.612 -0.171 -0.078 2.467 3.036 0.658 RESID 38 (E): -3.582 0.174 1.522 1.828 1.343 0.833 RESID 39 (D): 0.823 0.047 1.533 0.997 0.607 -0.125 RESID 40 (A): 2.695 -0.303 0.579 1.348 1.007 0.292 RESID 41 (I): -0.426 -0.112 1.189 -0.846 -0.580 -0.111 RESID 42 (K): 1.400 0.118 2.467 0.998 1.462 -0.777 RESID 43 (E): 1.250 0.277 1.054 0.657 1.159 0.266 RESID 44 (L): 0.615 -0.029 0.987 0.463 1.251 0.437 RESID 45 (Q): 1.792 -0.123 1.103 1.937 0.718 0.628 RESID 46 (K): 0.848 0.026 2.054 0.880 0.269 0.162 RESID 47 (W): -1.536 -0.274 0.662 2.965 0.035 -0.636 RESID 48 (S): 1.432 0.033 1.169 2.019 ----- 0.215 RESID 49 (Q): -1.353 0.130 1.809 0.887 0.500 0.424 RESID 50 (R): 2.046 -0.243 0.178 1.518 1.672 -0.392 RESID 51 (I): 2.247 0.242 3.753 -0.087 2.790 -0.528 RESID 52 (A): 3.466 0.038 2.383 2.258 0.345 1.080 RESID 53 (S): -2.816 0.117 0.409 0.777 0.765 -0.331 RESID 54 (G): 1.297 ----- 0.784 1.624 ----- -0.357 RESID 55 (E): 1.979 -0.100 0.819 1.571 1.358 0.181 RESID 56 (V): 0.426 0.035 0.896 -0.330 0.512 -0.205 RESID 57 (S): 5.462 -0.115 0.648 1.514 1.250 0.453 RESID 58 (F): 1.200 -0.470 0.647 1.907 1.904 0.180 RESID 59 (E): -2.217 0.002 1.649 1.458 0.810 0.946 RESID 60 (E): 3.663 -0.029 1.145 1.131 2.057 0.310 RESID 61 (A): 1.621 0.208 0.502 1.452 2.375 0.483 RESID 62 (A): -0.778 -0.427 1.249 1.543 -0.500 -0.095 RESID 63 (S): 1.453 0.356 0.684 1.074 1.275 0.120 RESID 64 (Q): -0.559 -0.282 1.700 1.291 1.705 -0.002 RESID 65 (R): -1.300 0.044 -0.201 -2.631 1.852 -0.691 RESID 66 (S): -0.527 -0.418 2.034 1.443 2.345 1.000 RESID 67 (D): -1.928 0.459 0.091 -0.599 2.268 0.873 RESID 68 (C): 6.295 -0.064 0.645 0.293 0.797 0.222 RESID 69 (G): 5.965 ----- 0.602 1.433 ----- -0.244 RESID 70 (S): 2.466 0.199 2.467 1.217 1.833 1.793 RESID 71 (Y): 7.525 -0.342 0.166 2.587 0.035 0.142 RESID 72 (A): 1.358 -0.277 0.811 0.700 1.084 -1.452 RESID 73 (S): 1.973 0.370 2.153 -0.907 0.309 0.510 RESID 74 (G): 4.274 ----- -0.542 3.169 ----- 0.393 RESID 75 (G): 18.108 ----- 2.861 0.398 ----- -0.478 RESID 76 (D): -1.301 0.076 2.762 2.880 -0.214 -0.491 RESID 77 (L): 5.966 -0.085 1.984 2.623 1.852 0.466 RESID 78 (G): 1.398 ----- -1.113 0.253 ----- 0.939 RESID 79 (F): 0.219 0.886 3.969 0.364 4.268 0.766 RESID 80 (F): -0.077 0.014 -0.146 1.698 0.897 0.008 RESID 81 (S): -0.355 0.017 1.483 1.496 2.356 -0.654 RESID 82 (S): -1.593 0.413 2.273 0.377 2.329 -0.252 RESID 83 (G): 6.591 ----- 1.791 1.609 ----- 1.907 RESID 84 (E): 0.179 -0.268 1.966 2.823 2.518 -1.025 RESID 85 (M): 1.245 -0.105 1.816 -0.906 0.804 1.048 RESID 86 (M): 0.047 -0.180 1.479 2.709 1.278 0.039 RESID 87 (K): 3.998 0.686 -1.290 0.798 1.131 0.213 RESID 88 (P): ----- 0.159 2.363 1.138 0.931 ----- RESID 89 (F): -2.363 -0.482 0.138 0.928 2.720 -0.780 RESID 90 (E): 0.908 0.026 0.502 2.229 1.381 -0.600 RESID 91 (D): -1.332 -0.118 1.743 1.013 0.265 0.824 RESID 92 (A): 0.577 -0.013 1.689 0.678 1.728 -0.413 RESID 93 (V): 0.423 -0.233 1.062 1.895 0.910 0.768 RESID 94 (R): -1.169 -0.331 0.331 2.210 1.054 0.565 RESID 95 (A): -2.453 0.072 0.817 0.241 1.124 -0.377 RESID 96 (L): 8.128 -0.283 3.487 2.426 1.152 0.017 RESID 97 (K): 0.839 -0.001 2.042 1.511 -0.440 -0.280 RESID 98 (I): -1.346 -0.627 1.517 2.980 1.323 -0.112 RESID 99 (G): 2.015 ----- 0.227 1.605 ----- -0.004 RESID 100 (D): -0.548 -0.084 -0.059 0.529 1.595 -0.553 RESID 101 (I): -3.491 0.496 2.743 0.101 0.016 -0.193 RESID 102 (S): 2.658 -0.542 -0.182 3.463 1.209 0.514 RESID 103 (P): ----- 0.241 -0.115 0.822 1.061 ----- RESID 104 (I): 2.130 -0.103 1.937 4.284 2.609 -0.070 RESID 105 (V): 1.453 0.030 -0.173 0.414 4.839 -0.077 RESID 106 (Q): 0.991 0.857 0.771 -0.815 1.866 -0.002 RESID 107 (T): -1.119 0.171 2.733 2.423 2.614 0.484 RESID 108 (D): -0.721 0.225 1.934 0.602 1.053 0.004 RESID 109 (S): 0.886 0.358 3.005 2.590 1.251 0.536 RESID 110 (G): 4.647 ----- -2.724 1.602 ----- 0.160 RESID 111 (L): 1.024 0.610 0.743 0.207 0.737 -0.416 RESID 112 (H): -2.446 0.271 4.446 0.665 0.413 1.211 RESID 113 (I): -6.604 -0.783 2.221 4.641 2.451 -0.211 RESID 114 (I): 2.248 -0.600 -0.556 2.275 1.342 0.026 RESID 115 (K): 6.251 -0.202 2.394 0.182 -0.335 -0.031 RESID 116 (R): 3.574 0.025 0.016 2.195 0.682 -0.711 RESID 117 (L): 0.318 -0.049 1.015 0.908 1.729 -0.396 DATA CS_STAT_INFO N RMS: 3.878 ppm Count: 109 Average Difference: -1.450 +/- 3.614 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 103 Average Difference: 0.033 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.737 ppm Count: 112 Average Difference: -1.233 +/- 1.229 ppm DATA CS_STAT_INFO CA RMS: 1.832 ppm Count: 113 Average Difference: -1.358 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.727 ppm Count: 102 Average Difference: -1.259 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 109 Average Difference: -0.121 +/- 0.608 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (S): N 117.478 117.478 116.862 0.616 RESID 5 (S): HA 4.393 4.393 4.350 0.043 RESID 5 (S): C 175.466 175.466 174.899 0.567 RESID 5 (S): CA 59.622 59.622 59.947 -0.325 RESID 5 (S): CB 64.896 64.896 63.039 1.857 RESID 5 (S): H 8.317 8.317 8.263 0.054 RESID 6 (E): N 123.783 123.783 120.963 2.820 RESID 6 (E): HA 4.278 4.278 4.380 -0.102 RESID 6 (E): C 177.189 177.189 175.492 1.697 RESID 6 (E): CA 57.791 57.791 55.078 2.713 RESID 6 (E): CB 31.568 31.568 30.586 0.982 RESID 6 (E): H 8.359 8.359 7.642 0.717 RESID 7 (K): N 122.875 122.875 117.377 5.498 RESID 7 (K): HA 4.514 4.514 3.979 0.535 RESID 7 (K): C 176.557 176.557 174.590 1.967 RESID 7 (K): CA 56.826 56.826 57.084 -0.258 RESID 7 (K): CB 35.393 35.393 31.409 3.984 RESID 7 (K): H 8.193 8.193 8.502 -0.309 RESID 8 (L): N 123.258 123.258 121.451 1.807 RESID 8 (L): HA 4.394 4.394 4.662 -0.268 RESID 8 (L): C 175.699 175.699 174.222 1.477 RESID 8 (L): CA 54.542 54.542 53.847 0.695 RESID 8 (L): CB 46.512 46.512 46.578 -0.066 RESID 8 (L): H 8.265 8.265 8.610 -0.345 RESID 9 (R): N 117.197 117.197 119.239 -2.042 RESID 9 (R): HA 4.604 4.604 4.923 -0.319 RESID 9 (R): C 175.633 175.633 173.907 1.726 RESID 9 (R): CA 57.175 57.175 55.056 2.119 RESID 9 (R): CB 35.420 35.420 33.210 2.210 RESID 9 (R): H 7.759 7.759 8.629 -0.870 RESID 10 (A): N 126.954 126.954 126.771 0.183 RESID 10 (A): HA 5.140 5.140 5.105 0.035 RESID 10 (A): C 174.004 174.004 174.598 -0.594 RESID 10 (A): CA 51.867 51.867 51.404 0.463 RESID 10 (A): CB 25.007 25.007 23.143 1.864 RESID 10 (A): H 7.637 7.637 8.699 -1.062 RESID 11 (A): N 122.081 122.081 121.840 0.241 RESID 11 (A): HA 5.790 5.790 4.624 1.166 RESID 11 (A): C 177.446 177.446 174.799 2.647 RESID 11 (A): CA 50.276 50.276 49.973 0.303 RESID 11 (A): CB 23.621 23.621 20.896 2.725 RESID 11 (A): H 8.991 8.991 8.692 0.299 RESID 12 (H): N 118.002 118.002 119.200 -1.198 RESID 12 (H): HA 6.129 6.129 5.570 0.559 RESID 12 (H): C 172.689 172.689 172.839 -0.150 RESID 12 (H): CA 55.096 55.096 53.580 1.516 RESID 12 (H): CB 38.732 38.732 33.197 5.535 RESID 12 (H): H 9.489 9.489 7.902 1.587 RESID 13 (L): N 126.276 126.276 120.332 5.944 RESID 13 (L): HA 3.906 3.906 4.994 -1.088 RESID 13 (L): C 174.163 174.163 174.589 -0.426 RESID 13 (L): CA 56.703 56.703 53.627 3.076 RESID 13 (L): CB 45.567 45.567 46.054 -0.487 RESID 13 (L): H 8.866 8.866 9.176 -0.310 RESID 14 (L): N 127.134 127.134 125.320 1.814 RESID 14 (L): HA 4.738 4.738 5.415 -0.677 RESID 14 (L): C 175.626 175.626 174.833 0.793 RESID 14 (L): CA 53.603 53.603 53.220 0.383 RESID 14 (L): CB 45.695 45.695 45.290 0.405 RESID 14 (L): H 7.762 7.762 8.438 -0.676 RESID 15 (V): N 129.450 129.450 127.176 2.274 RESID 15 (V): HA 4.410 4.410 4.737 -0.327 RESID 15 (V): C 177.055 177.055 174.562 2.493 RESID 15 (V): CA 62.841 62.841 61.215 1.626 RESID 15 (V): CB 34.389 34.389 34.911 -0.522 RESID 15 (V): H 9.667 9.667 8.982 0.685 RESID 16 (K): N 127.188 127.188 127.578 -0.390 RESID 16 (K): HA 4.482 4.482 4.668 -0.186 RESID 16 (K): C 176.034 176.034 175.201 0.833 RESID 16 (K): CA 58.166 58.166 55.093 3.072 RESID 16 (K): CB 37.794 37.794 34.066 3.728 RESID 16 (K): H 9.138 9.138 9.122 0.016 RESID 17 (F): N 117.138 117.138 119.857 -2.719 RESID 17 (F): HA 5.254 5.254 4.918 0.336 RESID 17 (F): C 176.588 176.588 176.539 0.049 RESID 17 (F): CA 57.588 57.588 55.190 2.398 RESID 17 (F): CB 40.359 40.359 40.044 0.315 RESID 17 (F): H 8.617 8.617 7.972 0.645 RESID 18 (S): N 120.047 120.047 117.516 2.531 RESID 18 (S): HA 4.019 4.019 4.172 -0.153 RESID 18 (S): C 180.099 180.099 175.643 4.456 RESID 18 (S): CA 62.865 62.865 61.418 1.447 RESID 18 (S): CB 64.300 64.300 63.282 1.018 RESID 18 (S): H 9.437 9.437 9.083 0.354 RESID 19 (G): C 175.458 175.458 174.651 0.807 RESID 19 (G): CA 45.782 45.782 44.792 0.990 RESID 20 (S): N 120.550 120.550 115.914 4.636 RESID 20 (S): HA 3.839 3.839 3.973 -0.134 RESID 20 (S): C 174.702 174.702 174.973 -0.271 RESID 20 (S): CA 62.099 62.099 57.727 4.372 RESID 20 (S): CB 65.081 65.081 64.522 0.559 RESID 20 (S): H 7.236 7.236 7.267 -0.031 RESID 21 (R): N 123.998 123.998 118.127 5.871 RESID 21 (R): HA 4.063 4.063 4.102 -0.039 RESID 21 (R): C 177.005 177.005 176.078 0.927 RESID 21 (R): CA 59.595 59.595 58.278 1.317 RESID 21 (R): CB 30.106 30.106 30.626 -0.520 RESID 21 (R): H 8.544 8.544 8.464 0.080 RESID 22 (N): N 116.403 116.403 114.070 2.333 RESID 22 (N): HA 5.264 5.264 4.999 0.265 RESID 22 (N): CA 50.820 50.820 50.781 0.039 RESID 22 (N): CB 40.496 40.496 39.660 0.835 RESID 22 (N): H 8.412 8.412 7.745 0.667 RESID 23 (P): HA 4.338 4.338 4.549 -0.211 RESID 23 (P): C 176.381 176.381 175.199 1.182 RESID 23 (P): CA 64.564 64.564 62.642 1.922 RESID 23 (P): CB 29.310 29.310 30.277 -0.967 RESID 24 (V): N 126.905 126.905 119.274 7.631 RESID 24 (V): HA 4.348 4.348 4.347 0.001 RESID 24 (V): C 176.393 176.393 173.525 2.868 RESID 24 (V): CA 62.839 62.839 59.837 3.002 RESID 24 (V): CB 35.986 35.986 35.722 0.264 RESID 24 (V): H 8.810 8.810 7.783 1.027 RESID 25 (S): N 121.164 121.164 118.552 2.612 RESID 25 (S): HA 4.296 4.296 4.974 -0.678 RESID 25 (S): C 178.264 178.264 175.201 3.063 RESID 25 (S): CA 59.682 59.682 55.799 3.883 RESID 25 (S): CB 64.553 64.553 65.512 -0.959 RESID 25 (S): H 8.657 8.657 7.960 0.697 RESID 26 (R): N 129.578 129.578 125.425 4.153 RESID 26 (R): HA 4.344 4.344 4.072 0.272 RESID 26 (R): C 176.541 176.541 177.686 -1.145 RESID 26 (R): CA 57.260 57.260 56.365 0.895 RESID 26 (R): CB 29.882 29.882 29.567 0.315 RESID 26 (R): H 8.837 8.837 9.328 -0.491 RESID 27 (R): N 119.514 119.514 115.582 3.932 RESID 27 (R): HA 3.790 3.790 4.254 -0.464 RESID 27 (R): C 177.905 177.905 177.364 0.541 RESID 27 (R): CA 58.816 58.816 58.222 0.594 RESID 27 (R): CB 33.064 33.064 30.642 2.422 RESID 27 (R): H 7.439 7.439 7.808 -0.369 RESID 28 (T): N 127.221 127.221 107.518 19.703 RESID 28 (T): HA 4.258 4.258 4.416 -0.158 RESID 28 (T): C 177.078 177.078 175.897 1.181 RESID 28 (T): CA 62.291 62.291 62.132 0.159 RESID 28 (T): CB 71.224 71.224 71.401 -0.177 RESID 28 (T): H 7.088 7.088 7.415 -0.327 RESID 29 (G): N 110.483 110.483 110.795 -0.312 RESID 29 (G): C 174.471 174.471 173.945 0.526 RESID 29 (G): CA 46.469 46.469 45.765 0.704 RESID 29 (G): H 7.678 7.678 8.591 -0.913 RESID 30 (D): N 120.302 120.302 119.422 0.880 RESID 30 (D): HA 4.763 4.763 4.824 -0.061 RESID 30 (D): C 177.147 177.147 175.230 1.917 RESID 30 (D): CA 54.763 54.763 54.642 0.121 RESID 30 (D): CB 42.950 42.950 42.255 0.695 RESID 30 (D): H 8.128 8.128 8.265 -0.137 RESID 31 (S): N 113.726 113.726 113.188 0.538 RESID 31 (S): HA 4.629 4.629 4.790 -0.161 RESID 31 (S): C 178.127 178.127 172.827 5.300 RESID 31 (S): CA 58.869 58.869 58.163 0.706 RESID 31 (S): CB 64.796 64.796 66.629 -1.833 RESID 31 (S): H 8.633 8.633 7.774 0.859 RESID 32 (T): N 120.655 120.655 116.778 3.877 RESID 32 (T): HA 4.589 4.589 4.685 -0.096 RESID 32 (T): C 176.368 176.368 173.459 2.909 RESID 32 (T): CA 62.892 62.892 62.066 0.825 RESID 32 (T): CB 69.624 69.624 68.978 0.646 RESID 32 (T): H 8.397 8.397 8.937 -0.540 RESID 33 (A): N 124.923 124.923 125.363 -0.440 RESID 33 (A): HA 3.795 3.795 4.363 -0.568 RESID 33 (A): C 177.708 177.708 176.565 1.143 RESID 33 (A): CA 55.828 55.828 52.726 3.102 RESID 33 (A): CB 19.849 19.849 17.726 2.123 RESID 33 (A): H 8.251 8.251 8.519 -0.268 RESID 34 (D): N 114.016 114.016 117.170 -3.154 RESID 34 (D): HA 4.731 4.731 4.623 0.108 RESID 34 (D): C 176.973 176.973 176.696 0.277 RESID 34 (D): CA 54.581 54.581 53.904 0.677 RESID 34 (D): CB 41.900 41.900 41.761 0.139 RESID 34 (D): H 8.398 8.398 8.228 0.170 RESID 35 (V): N 123.637 123.637 121.222 2.415 RESID 35 (V): HA 4.260 4.260 4.425 -0.165 RESID 35 (V): C 177.725 177.725 174.318 3.407 RESID 35 (V): CA 63.492 63.492 60.891 2.601 RESID 35 (V): CB 33.757 33.757 34.397 -0.640 RESID 35 (V): H 7.323 7.323 7.415 -0.092 RESID 36 (T): N 121.552 121.552 120.009 1.543 RESID 36 (T): HA 4.642 4.642 4.761 -0.119 RESID 36 (T): C 176.268 176.268 175.122 1.146 RESID 36 (T): CA 62.597 62.597 59.551 3.046 RESID 36 (T): CB 72.388 72.388 71.217 1.171 RESID 36 (T): H 9.078 9.078 7.940 1.138 RESID 37 (Y): N 122.486 122.486 120.794 1.692 RESID 37 (Y): HA 3.434 3.434 3.677 -0.243 RESID 37 (Y): C 177.216 177.216 177.139 0.077 RESID 37 (Y): CA 63.041 63.041 61.030 2.011 RESID 37 (Y): CB 39.494 39.494 36.615 2.879 RESID 37 (Y): H 9.247 9.247 8.454 0.793 RESID 38 (E): N 116.626 116.626 119.176 -2.550 RESID 38 (E): HA 3.679 3.679 3.626 0.053 RESID 38 (E): C 180.453 180.453 178.648 1.805 RESID 38 (E): CA 61.445 61.445 60.059 1.386 RESID 38 (E): CB 30.159 30.159 28.268 1.891 RESID 38 (E): H 8.782 8.782 7.947 0.835 RESID 39 (D): N 120.670 120.670 119.871 0.799 RESID 39 (D): HA 4.372 4.372 4.296 0.076 RESID 39 (D): C 180.015 180.015 178.202 1.813 RESID 39 (D): CA 58.219 58.219 57.057 1.162 RESID 39 (D): CB 41.234 41.234 40.819 0.415 RESID 39 (D): H 7.916 7.916 7.437 0.479 RESID 40 (A): N 126.126 126.126 122.370 3.756 RESID 40 (A): HA 3.840 3.840 4.066 -0.226 RESID 40 (A): C 179.923 179.923 179.558 0.365 RESID 40 (A): CA 56.345 56.345 55.113 1.232 RESID 40 (A): CB 19.853 19.853 18.817 1.036 RESID 40 (A): H 8.318 8.318 8.093 0.225 RESID 41 (I): N 118.850 118.850 119.138 -0.288 RESID 41 (I): HA 3.468 3.468 3.577 -0.109 RESID 41 (I): C 179.106 179.106 177.841 1.265 RESID 41 (I): CA 64.379 64.379 65.136 -0.757 RESID 41 (I): CB 37.291 37.291 37.803 -0.512 RESID 41 (I): H 8.151 8.151 8.424 -0.273 RESID 42 (K): N 120.585 120.585 119.521 1.064 RESID 42 (K): HA 3.984 3.984 3.844 0.140 RESID 42 (K): C 180.883 180.883 178.357 2.526 RESID 42 (K): CA 60.885 60.885 60.073 0.812 RESID 42 (K): CB 33.541 33.541 32.023 1.518 RESID 42 (K): H 7.519 7.519 8.149 -0.630 RESID 43 (E): N 121.167 121.167 119.639 1.528 RESID 43 (E): HA 4.316 4.316 4.023 0.293 RESID 43 (E): C 179.969 179.969 178.936 1.033 RESID 43 (E): CA 60.006 60.006 59.246 0.760 RESID 43 (E): CB 30.741 30.741 29.540 1.201 RESID 43 (E): H 7.911 7.911 7.666 0.245 RESID 44 (L): N 121.081 121.081 120.544 0.537 RESID 44 (L): HA 4.191 4.191 4.163 0.028 RESID 44 (L): C 180.778 180.778 179.790 0.988 RESID 44 (L): CA 58.933 58.933 58.472 0.461 RESID 44 (L): CB 42.885 42.885 41.553 1.332 RESID 44 (L): H 8.424 8.424 7.912 0.512 RESID 45 (Q): N 121.129 121.129 119.505 1.624 RESID 45 (Q): HA 4.029 4.029 4.172 -0.143 RESID 45 (Q): C 179.911 179.911 178.796 1.115 RESID 45 (Q): CA 60.359 60.359 58.331 2.028 RESID 45 (Q): CB 29.022 29.022 28.390 0.632 RESID 45 (Q): H 8.971 8.971 8.352 0.619 RESID 46 (K): N 121.830 121.830 121.170 0.660 RESID 46 (K): HA 4.007 4.007 3.890 0.117 RESID 46 (K): C 180.898 180.898 178.790 2.108 RESID 46 (K): CA 60.644 60.644 59.495 1.149 RESID 46 (K): CB 32.464 32.464 32.031 0.433 RESID 46 (K): H 7.769 7.769 7.791 -0.022 RESID 47 (W): N 119.737 119.737 120.520 -0.783 RESID 47 (W): HA 3.956 3.956 4.265 -0.309 RESID 47 (W): C 179.173 179.173 178.548 0.625 RESID 47 (W): CA 63.046 63.046 59.790 3.256 RESID 47 (W): CB 29.615 29.615 29.585 0.030 RESID 47 (W): H 8.002 8.002 8.495 -0.493 RESID 48 (S): N 114.940 114.940 113.775 1.165 RESID 48 (S): HA 4.072 4.072 4.039 0.033 RESID 48 (S): C 178.249 178.249 177.189 1.060 RESID 48 (S): CA 63.707 63.707 61.675 2.032 RESID 48 (S): H 8.901 8.901 8.476 0.425 RESID 49 (Q): N 121.411 121.411 122.648 -1.237 RESID 49 (Q): HA 4.197 4.197 4.069 0.128 RESID 49 (Q): C 179.809 179.809 178.061 1.748 RESID 49 (Q): CA 59.859 59.859 59.076 0.783 RESID 49 (Q): CB 29.193 29.193 28.712 0.481 RESID 49 (Q): H 7.950 7.950 7.706 0.244 RESID 50 (R): N 121.809 121.809 119.740 2.069 RESID 50 (R): HA 4.051 4.051 4.332 -0.281 RESID 50 (R): C 179.464 179.464 179.235 0.229 RESID 50 (R): CA 61.047 61.047 59.571 1.476 RESID 50 (R): CB 31.993 31.993 30.397 1.596 RESID 50 (R): H 7.834 7.834 8.090 -0.256 RESID 51 (I): N 120.569 120.569 118.747 1.822 RESID 51 (I): HA 4.488 4.488 4.185 0.303 RESID 51 (I): C 181.848 181.848 178.116 3.732 RESID 51 (I): CA 64.563 64.563 64.604 -0.041 RESID 51 (I): CB 40.693 40.693 37.936 2.757 RESID 51 (I): H 8.127 8.127 8.685 -0.558 RESID 52 (A): N 124.538 124.538 120.811 3.727 RESID 52 (A): HA 4.209 4.209 4.126 0.083 RESID 52 (A): C 181.120 181.120 178.911 2.209 RESID 52 (A): CA 56.419 56.419 54.343 2.075 RESID 52 (A): CB 19.416 19.416 18.990 0.426 RESID 52 (A): H 8.526 8.526 7.520 1.006 RESID 53 (S): N 111.097 111.097 113.826 -2.729 RESID 53 (S): HA 4.428 4.428 4.308 0.120 RESID 53 (S): C 176.608 176.608 176.244 0.364 RESID 53 (S): CA 60.248 60.248 59.479 0.769 RESID 53 (S): CB 65.098 65.098 64.372 0.726 RESID 53 (S): H 8.124 8.124 8.350 -0.226 RESID 54 (G): N 110.581 110.581 109.055 1.526 RESID 54 (G): C 175.699 175.699 174.958 0.741 RESID 54 (G): CA 46.431 46.431 44.829 1.602 RESID 54 (G): H 7.904 7.904 8.323 -0.419 RESID 55 (E): N 122.231 122.231 120.365 1.866 RESID 55 (E): HA 4.003 4.003 4.105 -0.102 RESID 55 (E): C 177.647 177.647 176.876 0.771 RESID 55 (E): CA 60.088 60.088 58.642 1.446 RESID 55 (E): CB 31.623 31.623 30.154 1.468 RESID 55 (E): H 8.204 8.204 7.904 0.300 RESID 56 (V): N 111.615 111.615 112.397 -0.782 RESID 56 (V): HA 4.579 4.579 4.592 -0.013 RESID 56 (V): C 175.225 175.225 174.668 0.557 RESID 56 (V): CA 59.684 59.684 59.800 -0.116 RESID 56 (V): CB 36.533 36.533 35.907 0.625 RESID 56 (V): H 7.274 7.274 7.457 -0.183 RESID 57 (S): N 119.532 119.532 114.385 5.147 RESID 57 (S): HA 4.692 4.692 4.734 -0.042 RESID 57 (S): C 176.092 176.092 175.499 0.593 RESID 57 (S): CA 58.189 58.189 56.877 1.312 RESID 57 (S): CB 66.447 66.447 65.230 1.218 RESID 57 (S): H 8.637 8.637 8.217 0.420 RESID 58 (F): N 123.609 123.609 123.085 0.524 RESID 58 (F): HA 3.654 3.654 4.162 -0.508 RESID 58 (F): C 177.469 177.469 176.822 0.647 RESID 58 (F): CA 63.857 63.857 61.355 2.502 RESID 58 (F): CB 40.966 40.966 38.678 2.288 RESID 58 (F): H 9.326 9.326 9.059 0.267 RESID 59 (E): N 116.994 116.994 119.060 -2.066 RESID 59 (E): HA 4.205 4.205 4.473 -0.268 RESID 59 (E): C 180.852 180.852 179.542 1.310 RESID 59 (E): CA 61.367 61.367 60.082 1.285 RESID 59 (E): CB 29.830 29.830 28.978 0.852 RESID 59 (E): H 9.464 9.464 8.843 0.621 RESID 60 (E): N 122.452 122.452 118.598 3.854 RESID 60 (E): HA 4.023 4.023 4.052 -0.029 RESID 60 (E): C 179.899 179.899 178.606 1.293 RESID 60 (E): CA 60.013 60.013 58.807 1.206 RESID 60 (E): CB 31.185 31.185 29.236 1.949 RESID 60 (E): H 7.978 7.978 7.586 0.392 RESID 61 (A): N 123.053 123.053 122.132 0.921 RESID 61 (A): HA 3.581 3.581 3.064 0.517 RESID 61 (A): C 179.854 179.854 178.855 0.999 RESID 61 (A): CA 55.881 55.881 54.462 1.419 RESID 61 (A): CB 20.060 20.060 17.640 2.420 RESID 61 (A): H 8.157 8.157 7.222 0.935 RESID 62 (A): N 120.029 120.029 120.744 -0.715 RESID 62 (A): HA 3.552 3.552 4.001 -0.449 RESID 62 (A): C 181.080 181.080 179.971 1.109 RESID 62 (A): CA 56.418 56.418 55.146 1.272 RESID 62 (A): CB 18.042 18.042 18.273 -0.231 RESID 62 (A): H 8.540 8.540 8.593 -0.053 RESID 63 (S): N 113.010 113.010 112.342 0.668 RESID 63 (S): HA 4.766 4.766 4.377 0.389 RESID 63 (S): C 176.299 176.299 175.825 0.474 RESID 63 (S): CA 62.414 62.414 60.815 1.599 RESID 63 (S): CB 64.687 64.687 63.326 1.361 RESID 63 (S): H 8.013 8.013 7.859 0.154 RESID 64 (Q): N 115.830 115.830 116.898 -1.068 RESID 64 (Q): HA 4.130 4.130 4.362 -0.232 RESID 64 (Q): C 178.579 178.579 177.531 1.048 RESID 64 (Q): CA 58.366 58.366 57.817 0.549 RESID 64 (Q): CB 31.376 31.376 29.425 1.951 RESID 64 (Q): H 7.496 7.496 7.472 0.024 RESID 65 (R): N 115.716 115.716 116.949 -1.233 RESID 65 (R): HA 4.461 4.461 4.462 -0.001 RESID 65 (R): C 176.601 176.601 176.708 -0.107 RESID 65 (R): CA 52.631 52.631 55.151 -2.520 RESID 65 (R): CB 32.656 32.656 30.885 1.771 RESID 65 (R): H 7.693 7.693 8.437 -0.744 RESID 66 (S): N 114.680 114.680 115.857 -1.177 RESID 66 (S): HA 4.222 4.222 4.594 -0.372 RESID 66 (S): C 177.034 177.034 175.297 1.737 RESID 66 (S): CA 59.677 59.677 58.642 1.035 RESID 66 (S): CB 65.786 65.786 63.362 2.424 RESID 66 (S): H 8.528 8.528 7.814 0.714 RESID 67 (D): N 123.612 123.612 123.657 -0.045 RESID 67 (D): HA 4.899 4.899 4.520 0.379 RESID 67 (D): C 176.674 176.674 176.286 0.388 RESID 67 (D): CA 55.991 55.991 55.401 0.590 RESID 67 (D): CB 43.657 43.657 40.786 2.871 RESID 67 (D): H 9.645 9.645 8.946 0.699 RESID 68 (C): N 124.716 124.716 116.906 7.810 RESID 68 (C): HA 4.445 4.445 4.704 -0.259 RESID 68 (C): C 177.747 177.747 176.681 1.066 RESID 68 (C): CA 60.118 60.118 57.182 2.936 RESID 68 (C): CB 30.459 30.459 30.599 -0.140 RESID 68 (C): H 7.903 7.903 7.572 0.331 RESID 69 (G): N 118.503 118.503 111.804 6.699 RESID 69 (G): C 175.872 175.872 175.692 0.180 RESID 69 (G): CA 48.942 48.942 47.352 1.590 RESID 69 (G): H 8.811 8.811 8.993 -0.182 RESID 70 (S): N 120.316 120.316 118.004 2.312 RESID 70 (S): HA 4.245 4.245 4.087 0.158 RESID 70 (S): C 178.404 178.404 176.057 2.347 RESID 70 (S): CA 61.611 61.611 60.466 1.145 RESID 70 (S): CB 64.297 64.297 62.463 1.834 RESID 70 (S): H 9.556 9.556 7.897 1.659 RESID 71 (Y): N 129.376 129.376 121.621 7.755 RESID 71 (Y): HA 4.031 4.031 4.273 -0.242 RESID 71 (Y): C 177.613 177.613 176.774 0.839 RESID 71 (Y): CA 62.392 62.392 59.505 2.887 RESID 71 (Y): CB 36.797 36.797 36.482 0.315 RESID 71 (Y): H 8.584 8.584 8.341 0.243 RESID 72 (A): N 122.673 122.673 121.367 1.306 RESID 72 (A): HA 3.645 3.645 3.696 -0.051 RESID 72 (A): C 179.011 179.011 178.635 0.376 RESID 72 (A): CA 54.290 54.290 53.926 0.364 RESID 72 (A): CB 19.121 19.121 18.027 1.094 RESID 72 (A): H 5.645 5.645 7.265 -1.620 RESID 73 (S): N 114.496 114.496 112.249 2.247 RESID 73 (S): HA 4.782 4.782 4.472 0.310 RESID 73 (S): C 177.320 177.320 175.149 2.171 RESID 73 (S): CA 57.287 57.287 58.329 -1.042 RESID 73 (S): CB 64.538 64.538 64.090 0.448 RESID 73 (S): H 7.654 7.654 7.656 -0.002 RESID 74 (G): N 112.182 112.182 109.643 2.539 RESID 74 (G): C 174.379 174.379 173.900 0.479 RESID 74 (G): CA 48.434 48.434 44.994 3.440 RESID 74 (G): H 7.933 7.933 7.777 0.156 RESID 75 (G): N 126.463 126.463 108.065 18.398 RESID 75 (G): C 175.121 175.121 172.130 2.991 RESID 75 (G): CA 46.072 46.072 45.166 0.906 RESID 75 (G): H 7.994 7.994 8.471 -0.477 RESID 76 (D): N 118.815 118.815 120.785 -1.970 RESID 76 (D): HA 4.414 4.414 4.432 -0.018 RESID 76 (D): C 177.362 177.362 174.609 2.753 RESID 76 (D): CA 56.123 56.123 53.523 2.600 RESID 76 (D): CB 42.451 42.451 42.958 -0.507 RESID 76 (D): H 6.956 6.956 7.531 -0.575 RESID 77 (L): N 128.720 128.720 122.664 6.056 RESID 77 (L): HA 4.355 4.355 4.554 -0.199 RESID 77 (L): C 179.412 179.412 177.571 1.841 RESID 77 (L): CA 56.134 56.134 53.519 2.615 RESID 77 (L): CB 44.842 44.842 43.136 1.706 RESID 77 (L): H 8.694 8.694 8.064 0.630 RESID 78 (G): N 109.695 109.695 108.017 1.678 RESID 78 (G): C 173.473 173.473 174.867 -1.394 RESID 78 (G): CA 45.346 45.346 45.290 0.056 RESID 78 (G): H 8.682 8.682 7.629 1.053 RESID 79 (F): N 115.646 115.646 116.472 -0.826 RESID 79 (F): HA 5.219 5.219 4.436 0.783 RESID 79 (F): C 178.904 178.904 174.989 3.915 RESID 79 (F): CA 59.456 59.456 59.544 -0.088 RESID 79 (F): CB 41.817 41.817 37.978 3.839 RESID 79 (F): H 8.203 8.203 7.688 0.515 RESID 80 (F): N 119.508 119.508 117.981 1.527 RESID 80 (F): HA 5.137 5.137 5.079 0.058 RESID 80 (F): C 174.331 174.331 174.139 0.192 RESID 80 (F): CA 56.896 56.896 55.629 1.267 RESID 80 (F): CB 42.463 42.463 41.429 1.034 RESID 80 (F): H 9.112 9.112 9.131 -0.019 RESID 81 (S): N 116.578 116.578 115.770 0.808 RESID 81 (S): HA 4.957 4.957 4.771 0.186 RESID 81 (S): C 176.191 176.191 174.888 1.303 RESID 81 (S): CA 58.065 58.065 56.767 1.298 RESID 81 (S): CB 66.514 66.514 64.052 2.462 RESID 81 (S): H 8.930 8.930 9.158 -0.228 RESID 82 (S): N 118.715 118.715 117.856 0.859 RESID 82 (S): HA 4.420 4.420 4.222 0.198 RESID 82 (S): C 176.946 176.946 175.823 1.123 RESID 82 (S): CA 60.988 60.988 60.591 0.397 RESID 82 (S): CB 64.242 64.242 63.064 1.178 RESID 82 (S): H 8.751 8.751 8.585 0.166 RESID 83 (G): N 117.069 117.069 108.499 8.570 RESID 83 (G): C 175.628 175.628 173.892 1.736 RESID 83 (G): CA 46.632 46.632 44.936 1.696 RESID 83 (G): H 10.009 10.009 8.129 1.880 RESID 84 (E): N 120.322 120.322 121.108 -0.786 RESID 84 (E): HA 4.231 4.231 4.481 -0.250 RESID 84 (E): C 178.456 178.456 176.232 2.224 RESID 84 (E): CA 59.727 59.727 56.611 3.116 RESID 84 (E): CB 32.721 32.721 30.471 2.250 RESID 84 (E): H 7.812 7.812 8.398 -0.586 RESID 85 (M): N 117.156 117.156 117.960 -0.804 RESID 85 (M): HA 4.569 4.569 4.528 0.041 RESID 85 (M): C 176.991 176.991 175.659 1.332 RESID 85 (M): CA 53.174 53.174 53.702 -0.528 RESID 85 (M): CB 34.386 34.386 33.492 0.894 RESID 85 (M): H 8.601 8.601 8.175 0.426 RESID 86 (M): N 119.413 119.413 119.370 0.043 RESID 86 (M): HA 4.273 4.273 4.577 -0.304 RESID 86 (M): C 178.979 178.979 177.802 1.177 RESID 86 (M): CA 58.320 58.320 54.477 3.843 RESID 86 (M): CB 34.339 34.339 33.486 0.853 RESID 86 (M): H 8.413 8.413 8.016 0.397 RESID 87 (K): N 126.834 126.834 124.059 2.775 RESID 87 (K): HA 4.740 4.740 4.381 0.359 RESID 87 (K): C 175.267 175.267 177.029 -1.762 RESID 87 (K): CA 62.461 62.461 61.387 1.074 RESID 87 (K): CB 31.435 31.435 30.134 1.301 RESID 87 (K): H 9.099 9.099 8.913 0.186 RESID 88 (P): HA 4.465 4.465 4.390 0.075 RESID 88 (P): C 180.671 180.671 178.364 2.307 RESID 88 (P): CA 66.743 66.743 65.147 1.597 RESID 88 (P): CB 32.256 32.256 31.446 0.810 RESID 89 (F): N 116.583 116.583 121.025 -4.442 RESID 89 (F): HA 3.647 3.647 4.120 -0.473 RESID 89 (F): C 177.086 177.086 176.665 0.421 RESID 89 (F): CA 61.484 61.484 61.606 -0.122 RESID 89 (F): CB 41.510 41.510 39.233 2.277 RESID 89 (F): H 7.102 7.102 7.639 -0.537 RESID 90 (E): N 120.506 120.506 118.274 2.232 RESID 90 (E): HA 3.724 3.724 3.994 -0.270 RESID 90 (E): C 179.102 179.102 178.967 0.135 RESID 90 (E): CA 61.857 61.857 59.678 2.179 RESID 90 (E): CB 30.784 30.784 29.220 1.565 RESID 90 (E): H 8.126 8.126 8.822 -0.696 RESID 91 (D): N 118.355 118.355 119.498 -1.143 RESID 91 (D): HA 4.235 4.235 4.391 -0.156 RESID 91 (D): C 180.067 180.067 177.944 2.123 RESID 91 (D): CA 58.304 58.304 57.316 0.987 RESID 91 (D): CB 41.026 41.026 40.966 0.060 RESID 91 (D): H 9.121 9.121 7.979 1.142 RESID 92 (A): N 121.718 121.718 121.695 0.023 RESID 92 (A): HA 4.072 4.072 4.137 -0.065 RESID 92 (A): C 181.131 181.131 179.655 1.476 RESID 92 (A): CA 55.845 55.845 54.735 1.110 RESID 92 (A): CB 20.099 20.099 18.406 1.693 RESID 92 (A): H 7.154 7.154 7.290 -0.136 RESID 93 (V): N 117.315 117.315 118.107 -0.792 RESID 93 (V): HA 3.415 3.415 3.628 -0.213 RESID 93 (V): C 178.908 178.908 177.093 1.815 RESID 93 (V): CA 67.754 67.754 66.703 1.051 RESID 93 (V): CB 32.349 32.349 31.559 0.789 RESID 93 (V): H 7.797 7.797 7.480 0.317 RESID 94 (R): N 116.826 116.826 117.374 -0.548 RESID 94 (R): HA 3.854 3.854 4.101 -0.247 RESID 94 (R): C 177.858 177.858 177.705 0.153 RESID 94 (R): CA 60.466 60.466 58.264 2.202 RESID 94 (R): CB 31.088 31.088 29.881 1.207 RESID 94 (R): H 8.154 8.154 7.824 0.330 RESID 95 (A): N 118.849 118.849 122.872 -4.023 RESID 95 (A): HA 4.293 4.293 4.188 0.105 RESID 95 (A): C 178.452 178.452 177.987 0.465 RESID 95 (A): CA 53.477 53.477 54.059 -0.582 RESID 95 (A): CB 20.147 20.147 19.018 1.129 RESID 95 (A): H 7.067 7.067 7.452 -0.385 RESID 96 (L): N 120.871 120.871 114.116 6.755 RESID 96 (L): HA 4.514 4.514 4.826 -0.312 RESID 96 (L): C 179.045 179.045 175.312 3.733 RESID 96 (L): CA 55.163 55.163 53.831 1.332 RESID 96 (L): CB 44.932 44.932 43.152 1.780 RESID 96 (L): H 7.396 7.396 7.631 -0.235 RESID 97 (K): N 121.289 121.289 118.576 2.713 RESID 97 (K): HA 4.408 4.408 4.441 -0.033 RESID 97 (K): C 178.629 178.629 176.207 2.422 RESID 97 (K): CA 56.294 56.294 54.199 2.095 RESID 97 (K): CB 33.395 33.395 35.484 -2.089 RESID 97 (K): H 8.274 8.274 8.195 0.079 RESID 98 (I): N 122.343 122.343 120.614 1.729 RESID 98 (I): HA 3.065 3.065 3.735 -0.670 RESID 98 (I): C 178.406 178.406 176.992 1.414 RESID 98 (I): CA 66.294 66.294 63.523 2.771 RESID 98 (I): CB 38.162 38.162 36.765 1.397 RESID 98 (I): H 8.396 8.396 8.441 -0.045 RESID 99 (G): N 118.074 118.074 116.373 1.701 RESID 99 (G): C 174.605 174.605 174.137 0.468 RESID 99 (G): CA 46.173 46.173 44.540 1.633 RESID 99 (G): H 8.988 8.988 8.682 0.306 RESID 100 (D): N 121.984 121.984 122.380 -0.396 RESID 100 (D): HA 4.795 4.795 4.814 -0.019 RESID 100 (D): C 175.344 175.344 175.079 0.265 RESID 100 (D): CA 55.037 55.037 54.536 0.501 RESID 100 (D): CB 43.953 43.953 42.677 1.276 RESID 100 (D): H 7.978 7.978 8.308 -0.330 RESID 101 (I): N 117.483 117.483 120.503 -3.020 RESID 101 (I): HA 5.160 5.160 4.810 0.350 RESID 101 (I): C 178.147 178.147 176.236 1.911 RESID 101 (I): CA 60.336 60.336 60.099 0.237 RESID 101 (I): CB 41.293 41.293 41.057 0.236 RESID 101 (I): H 8.048 8.048 8.288 -0.240 RESID 102 (S): N 126.778 126.778 124.200 2.578 RESID 102 (S): HA 4.526 4.526 4.859 -0.333 RESID 102 (S): C 172.735 172.735 173.234 -0.499 RESID 102 (S): CA 59.441 59.441 56.611 2.829 RESID 102 (S): CB 64.572 64.572 63.401 1.171 RESID 102 (S): H 9.722 9.722 9.036 0.686 RESID 103 (P): HA 4.819 4.819 4.479 0.340 RESID 103 (P): C 176.647 176.647 176.885 -0.238 RESID 103 (P): CA 63.128 63.128 62.620 0.507 RESID 103 (P): CB 33.439 33.439 32.487 0.952 RESID 104 (I): N 120.048 120.048 119.237 0.811 RESID 104 (I): HA 4.307 4.307 4.075 0.232 RESID 104 (I): C 178.021 178.021 176.496 1.525 RESID 104 (I): CA 65.141 65.141 62.034 3.107 RESID 104 (I): CB 38.970 38.970 37.765 1.205 RESID 104 (I): H 8.199 8.199 8.250 -0.051 RESID 105 (V): N 130.676 130.676 129.339 1.337 RESID 105 (V): HA 4.357 4.357 4.371 -0.014 RESID 105 (V): C 175.118 175.118 174.737 0.381 RESID 105 (V): CA 61.807 61.807 61.148 0.659 RESID 105 (V): CB 37.383 37.383 33.352 4.030 RESID 105 (V): H 9.285 9.285 8.934 0.351 RESID 106 (Q): N 128.464 128.464 127.700 0.764 RESID 106 (Q): HA 5.449 5.449 4.677 0.772 RESID 106 (Q): C 176.704 176.704 175.831 0.873 RESID 106 (Q): CA 56.060 56.060 56.880 -0.820 RESID 106 (Q): CB 31.032 31.032 29.138 1.894 RESID 106 (Q): H 8.900 8.900 8.891 0.009 RESID 107 (T): N 116.680 116.680 119.907 -3.227 RESID 107 (T): HA 4.978 4.978 4.847 0.131 RESID 107 (T): C 177.189 177.189 174.754 2.435 RESID 107 (T): CA 61.836 61.836 59.924 1.912 RESID 107 (T): CB 73.663 73.663 70.700 2.963 RESID 107 (T): H 9.275 9.275 9.004 0.271 RESID 108 (D): N 119.651 119.651 120.237 -0.586 RESID 108 (D): HA 4.578 4.578 4.469 0.109 RESID 108 (D): C 179.034 179.034 177.134 1.900 RESID 108 (D): CA 57.955 57.955 56.822 1.133 RESID 108 (D): CB 42.016 42.016 40.601 1.415 RESID 108 (D): H 8.945 8.945 8.987 -0.042 RESID 109 (S): N 114.257 114.257 114.426 -0.169 RESID 109 (S): HA 4.642 4.642 4.467 0.175 RESID 109 (S): C 177.224 177.224 173.944 3.280 RESID 109 (S): CA 62.788 62.788 58.461 4.327 RESID 109 (S): CB 64.767 64.767 63.910 0.857 RESID 109 (S): H 8.968 8.968 8.534 0.434 RESID 110 (G): N 111.288 111.288 108.056 3.232 RESID 110 (G): C 169.468 169.468 172.176 -2.708 RESID 110 (G): CA 46.698 46.698 45.283 1.415 RESID 110 (G): H 7.829 7.829 7.709 0.120 RESID 111 (L): N 122.506 122.506 122.268 0.238 RESID 111 (L): HA 5.371 5.371 5.134 0.237 RESID 111 (L): C 175.948 175.948 175.398 0.550 RESID 111 (L): CA 54.276 54.276 54.181 0.095 RESID 111 (L): CB 45.775 45.775 45.683 0.092 RESID 111 (L): H 8.143 8.143 8.524 -0.381 RESID 112 (H): N 119.518 119.518 122.449 -2.931 RESID 112 (H): HA 6.095 6.095 5.806 0.289 RESID 112 (H): C 179.186 179.186 174.681 4.505 RESID 112 (H): CA 55.380 55.380 54.862 0.518 RESID 112 (H): CB 33.838 33.838 33.634 0.204 RESID 112 (H): H 9.764 9.764 9.240 0.524 RESID 113 (I): N 113.128 113.128 119.480 -6.352 RESID 113 (I): HA 4.459 4.459 4.900 -0.441 RESID 113 (I): C 176.666 176.666 174.067 2.599 RESID 113 (I): CA 64.437 64.437 59.890 4.547 RESID 113 (I): CB 42.736 42.736 40.782 1.954 RESID 113 (I): H 8.117 8.117 8.426 -0.309 RESID 114 (I): N 125.121 125.121 122.189 2.932 RESID 114 (I): HA 4.770 4.770 5.169 -0.399 RESID 114 (I): C 173.792 173.792 174.215 -0.423 RESID 114 (I): CA 61.984 61.984 59.689 2.295 RESID 114 (I): CB 43.683 43.683 42.094 1.589 RESID 114 (I): H 8.604 8.604 8.938 -0.334 RESID 115 (K): N 127.966 127.966 122.996 4.970 RESID 115 (K): HA 5.173 5.173 5.597 -0.424 RESID 115 (K): C 177.267 177.267 175.204 2.063 RESID 115 (K): CA 54.375 54.375 53.995 0.380 RESID 115 (K): CB 36.513 36.513 36.652 -0.139 RESID 115 (K): H 9.075 9.075 9.041 0.034 RESID 116 (R): N 126.762 126.762 124.363 2.399 RESID 116 (R): HA 4.335 4.335 4.323 0.012 RESID 116 (R): C 176.109 176.109 176.003 0.106 RESID 116 (R): CA 58.823 58.823 57.301 1.522 RESID 116 (R): CB 31.857 31.857 31.203 0.654 RESID 116 (R): H 7.830 7.830 8.572 -0.742 RESID 117 (L): N 128.545 128.545 126.196 2.349 RESID 117 (L): HA 4.623 4.623 4.578 0.045 RESID 117 (L): C 176.857 176.857 175.793 1.064 RESID 117 (L): CA 55.992 55.992 54.320 1.672 RESID 117 (L): CB 45.139 45.139 43.693 1.446 RESID 117 (L): H 8.534 8.534 9.133 -0.599 N HA C CA CB H RESID 6 (E): 2.820 -0.102 1.697 2.713 0.982 0.717 RESID 7 (K): 5.498 0.535 1.967 -0.258 3.984 -0.309 RESID 8 (L): 1.807 -0.268 1.477 0.695 -0.066 -0.345 RESID 9 (R): -2.042 -0.319 1.726 2.119 2.210 -0.870 RESID 10 (A): 0.183 0.035 -0.594 0.463 1.864 -1.062 RESID 11 (A): 0.241 1.166 2.647 0.303 2.725 0.299 RESID 12 (H): -1.198 0.559 -0.150 1.516 5.535 1.587 RESID 13 (L): 5.944 -1.088 -0.426 3.076 -0.487 -0.310 RESID 14 (L): 1.814 -0.677 0.793 0.383 0.405 -0.676 RESID 15 (V): 2.274 -0.327 2.493 1.626 -0.522 0.685 RESID 16 (K): -0.390 -0.186 0.833 3.072 3.728 0.016 RESID 17 (F): -2.719 0.336 0.049 2.398 0.315 0.645 RESID 18 (S): 2.531 -0.153 4.456 1.447 1.018 0.354 RESID 19 (G): ----- ----- 0.807 0.990 ----- ----- RESID 20 (S): 4.636 -0.134 -0.271 4.372 0.559 -0.031 RESID 21 (R): 5.871 -0.039 0.927 1.317 -0.520 0.080 RESID 22 (N): 2.333 0.265 ----- 0.039 0.835 0.667 RESID 23 (P): ----- -0.211 1.182 1.922 -0.967 ----- RESID 24 (V): 7.631 0.001 2.868 3.002 0.264 1.027 RESID 25 (S): 2.612 -0.678 3.063 3.883 -0.959 0.697 RESID 26 (R): 4.153 0.272 -1.145 0.895 0.315 -0.491 RESID 27 (R): 3.932 -0.464 0.541 0.594 2.422 -0.369 RESID 28 (T): 19.703 -0.158 1.181 0.159 -0.177 -0.327 RESID 29 (G): -0.312 ----- 0.526 0.704 ----- -0.913 RESID 30 (D): 0.880 -0.061 1.917 0.121 0.695 -0.137 RESID 31 (S): 0.538 -0.161 5.300 0.706 -1.833 0.859 RESID 32 (T): 3.877 -0.096 2.909 0.825 0.646 -0.540 RESID 33 (A): -0.440 -0.568 1.143 3.102 2.123 -0.268 RESID 34 (D): -3.154 0.108 0.277 0.677 0.139 0.170 RESID 35 (V): 2.415 -0.165 3.407 2.601 -0.640 -0.092 RESID 36 (T): 1.543 -0.119 1.146 3.046 1.171 1.138 RESID 37 (Y): 1.692 -0.243 0.077 2.011 2.879 0.793 RESID 38 (E): -2.550 0.053 1.805 1.386 1.891 0.835 RESID 39 (D): 0.799 0.076 1.813 1.162 0.415 0.479 RESID 40 (A): 3.756 -0.226 0.365 1.232 1.036 0.225 RESID 41 (I): -0.288 -0.109 1.265 -0.757 -0.512 -0.273 RESID 42 (K): 1.064 0.140 2.526 0.812 1.518 -0.630 RESID 43 (E): 1.528 0.293 1.033 0.760 1.201 0.245 RESID 44 (L): 0.537 0.028 0.988 0.461 1.332 0.512 RESID 45 (Q): 1.624 -0.143 1.115 2.028 0.632 0.619 RESID 46 (K): 0.660 0.117 2.108 1.149 0.433 -0.022 RESID 47 (W): -0.783 -0.309 0.625 3.256 0.030 -0.493 RESID 48 (S): 1.165 0.033 1.060 2.032 ----- 0.425 RESID 49 (Q): -1.237 0.128 1.748 0.783 0.481 0.244 RESID 50 (R): 2.069 -0.281 0.229 1.476 1.596 -0.256 RESID 51 (I): 1.822 0.303 3.732 -0.041 2.757 -0.558 RESID 52 (A): 3.727 0.083 2.209 2.075 0.426 1.006 RESID 53 (S): -2.729 0.120 0.364 0.769 0.726 -0.226 RESID 54 (G): 1.526 ----- 0.741 1.602 ----- -0.419 RESID 55 (E): 1.866 -0.102 0.771 1.446 1.468 0.300 RESID 56 (V): -0.782 -0.013 0.557 -0.116 0.625 -0.183 RESID 57 (S): 5.147 -0.042 0.593 1.312 1.218 0.420 RESID 58 (F): 0.524 -0.508 0.647 2.502 2.288 0.267 RESID 59 (E): -2.066 -0.268 1.310 1.285 0.852 0.621 RESID 60 (E): 3.854 -0.029 1.293 1.206 1.949 0.392 RESID 61 (A): 0.921 0.517 0.999 1.419 2.420 0.935 RESID 62 (A): -0.715 -0.449 1.109 1.272 -0.231 -0.053 RESID 63 (S): 0.668 0.389 0.474 1.599 1.361 0.154 RESID 64 (Q): -1.068 -0.232 1.048 0.549 1.951 0.024 RESID 65 (R): -1.233 -0.001 -0.107 -2.520 1.771 -0.744 RESID 66 (S): -1.177 -0.372 1.737 1.035 2.424 0.714 RESID 67 (D): -0.045 0.379 0.388 0.590 2.871 0.699 RESID 68 (C): 7.810 -0.259 1.066 2.936 -0.140 0.331 RESID 69 (G): 6.699 ----- 0.180 1.590 ----- -0.182 RESID 70 (S): 2.312 0.158 2.347 1.145 1.834 1.659 RESID 71 (Y): 7.755 -0.242 0.839 2.887 0.315 0.243 RESID 72 (A): 1.306 -0.051 0.376 0.364 1.094 -1.620 RESID 73 (S): 2.247 0.310 2.171 -1.042 0.448 -0.002 RESID 74 (G): 2.539 ----- 0.479 3.440 ----- 0.156 RESID 75 (G): 18.398 ----- 2.991 0.906 ----- -0.477 RESID 76 (D): -1.970 -0.018 2.753 2.600 -0.507 -0.575 RESID 77 (L): 6.056 -0.199 1.841 2.615 1.706 0.630 RESID 78 (G): 1.678 ----- -1.394 0.056 ----- 1.053 RESID 79 (F): -0.826 0.783 3.915 -0.088 3.839 0.515 RESID 80 (F): 1.527 0.058 0.192 1.267 1.034 -0.019 RESID 81 (S): 0.808 0.186 1.303 1.298 2.462 -0.228 RESID 82 (S): 0.859 0.198 1.123 0.397 1.178 0.166 RESID 83 (G): 8.570 ----- 1.736 1.696 ----- 1.880 RESID 84 (E): -0.786 -0.250 2.224 3.116 2.250 -0.586 RESID 85 (M): -0.804 0.041 1.332 -0.528 0.894 0.426 RESID 86 (M): 0.043 -0.304 1.177 3.843 0.853 0.397 RESID 87 (K): 2.775 0.359 -1.762 1.074 1.301 0.186 RESID 88 (P): ----- 0.075 2.307 1.597 0.810 ----- RESID 89 (F): -4.442 -0.473 0.421 -0.122 2.277 -0.537 RESID 90 (E): 2.232 -0.270 0.135 2.179 1.565 -0.696 RESID 91 (D): -1.143 -0.156 2.123 0.987 0.060 1.142 RESID 92 (A): 0.023 -0.065 1.476 1.110 1.693 -0.136 RESID 93 (V): -0.792 -0.213 1.815 1.051 0.789 0.317 RESID 94 (R): -0.548 -0.247 0.153 2.202 1.207 0.330 RESID 95 (A): -4.023 0.105 0.465 -0.582 1.129 -0.385 RESID 96 (L): 6.755 -0.312 3.733 1.332 1.780 -0.235 RESID 97 (K): 2.713 -0.033 2.422 2.095 -2.089 0.079 RESID 98 (I): 1.729 -0.670 1.414 2.771 1.397 -0.045 RESID 99 (G): 1.701 ----- 0.468 1.633 ----- 0.306 RESID 100 (D): -0.396 -0.019 0.265 0.501 1.276 -0.330 RESID 101 (I): -3.020 0.350 1.911 0.237 0.236 -0.240 RESID 102 (S): 2.578 -0.333 -0.499 2.829 1.171 0.686 RESID 103 (P): ----- 0.340 -0.238 0.507 0.952 ----- RESID 104 (I): 0.811 0.232 1.525 3.107 1.205 -0.051 RESID 105 (V): 1.337 -0.014 0.381 0.659 4.030 0.351 RESID 106 (Q): 0.764 0.772 0.873 -0.820 1.894 0.009 RESID 107 (T): -3.227 0.131 2.435 1.912 2.963 0.271 RESID 108 (D): -0.586 0.109 1.900 1.133 1.415 -0.042 RESID 109 (S): -0.169 0.175 3.280 4.327 0.857 0.434 RESID 110 (G): 3.232 ----- -2.708 1.415 ----- 0.120 RESID 111 (L): 0.238 0.237 0.550 0.095 0.092 -0.381 RESID 112 (H): -2.931 0.289 4.505 0.518 0.204 0.524 RESID 113 (I): -6.352 -0.441 2.599 4.547 1.954 -0.309 RESID 114 (I): 2.932 -0.399 -0.423 2.295 1.589 -0.334 RESID 115 (K): 4.970 -0.424 2.063 0.380 -0.139 0.034 RESID 116 (R): 2.399 0.012 0.106 1.522 0.654 -0.742 RESID 117 (L): 2.349 0.045 1.064 1.672 1.446 -0.599 DATA CS_STAT_INFO N RMS: 3.947 ppm Count: 109 Average Difference: -1.560 +/- 3.642 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 103 Average Difference: 0.036 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.784 ppm Count: 112 Average Difference: -1.244 +/- 1.284 ppm DATA CS_STAT_INFO CA RMS: 1.837 ppm Count: 113 Average Difference: -1.368 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.671 ppm Count: 102 Average Difference: -1.141 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 109 Average Difference: -0.108 +/- 0.585 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (S): N 117.478 117.478 116.493 0.985 RESID 5 (S): HA 4.393 4.393 4.336 0.057 RESID 5 (S): C 175.466 175.466 175.538 -0.072 RESID 5 (S): CA 59.622 59.622 59.813 -0.191 RESID 5 (S): CB 64.896 64.896 63.353 1.543 RESID 5 (S): H 8.317 8.317 8.412 -0.095 RESID 6 (E): N 123.783 123.783 117.165 6.618 RESID 6 (E): HA 4.278 4.278 4.503 -0.225 RESID 6 (E): C 177.189 177.189 175.749 1.440 RESID 6 (E): CA 57.791 57.791 55.775 2.016 RESID 6 (E): CB 31.568 31.568 30.768 0.800 RESID 6 (E): H 8.359 8.359 8.138 0.221 RESID 7 (K): N 122.875 122.875 122.116 0.759 RESID 7 (K): HA 4.514 4.514 5.110 -0.596 RESID 7 (K): C 176.557 176.557 176.234 0.323 RESID 7 (K): CA 56.826 56.826 56.573 0.253 RESID 7 (K): CB 35.393 35.393 33.508 1.885 RESID 7 (K): H 8.193 8.193 7.860 0.333 RESID 8 (L): N 123.258 123.258 123.367 -0.109 RESID 8 (L): HA 4.394 4.394 4.744 -0.350 RESID 8 (L): C 175.699 175.699 173.695 2.004 RESID 8 (L): CA 54.542 54.542 53.401 1.141 RESID 8 (L): CB 46.512 46.512 46.433 0.079 RESID 8 (L): H 8.265 8.265 9.124 -0.859 RESID 9 (R): N 117.197 117.197 121.371 -4.174 RESID 9 (R): HA 4.604 4.604 3.389 1.215 RESID 9 (R): C 175.633 175.633 173.612 2.021 RESID 9 (R): CA 57.175 57.175 54.683 2.492 RESID 9 (R): CB 35.420 35.420 32.555 2.865 RESID 9 (R): H 7.759 7.759 8.140 -0.381 RESID 10 (A): N 126.954 126.954 127.265 -0.311 RESID 10 (A): HA 5.140 5.140 4.967 0.173 RESID 10 (A): C 174.004 174.004 174.873 -0.869 RESID 10 (A): CA 51.867 51.867 51.500 0.367 RESID 10 (A): CB 25.007 25.007 22.988 2.019 RESID 10 (A): H 7.637 7.637 8.426 -0.789 RESID 11 (A): N 122.081 122.081 124.064 -1.983 RESID 11 (A): HA 5.790 5.790 4.527 1.263 RESID 11 (A): C 177.446 177.446 175.334 2.112 RESID 11 (A): CA 50.276 50.276 50.270 0.006 RESID 11 (A): CB 23.621 23.621 21.014 2.607 RESID 11 (A): H 8.991 8.991 8.456 0.535 RESID 12 (H): N 118.002 118.002 119.013 -1.011 RESID 12 (H): HA 6.129 6.129 5.462 0.667 RESID 12 (H): C 172.689 172.689 172.756 -0.067 RESID 12 (H): CA 55.096 55.096 53.641 1.455 RESID 12 (H): CB 38.732 38.732 33.084 5.649 RESID 12 (H): H 9.489 9.489 7.830 1.659 RESID 13 (L): N 126.276 126.276 120.539 5.737 RESID 13 (L): HA 3.906 3.906 4.971 -1.065 RESID 13 (L): C 174.163 174.163 174.819 -0.656 RESID 13 (L): CA 56.703 56.703 53.631 3.072 RESID 13 (L): CB 45.567 45.567 46.331 -0.764 RESID 13 (L): H 8.866 8.866 9.226 -0.360 RESID 14 (L): N 127.134 127.134 126.900 0.234 RESID 14 (L): HA 4.738 4.738 5.403 -0.665 RESID 14 (L): C 175.626 175.626 174.614 1.012 RESID 14 (L): CA 53.603 53.603 53.358 0.245 RESID 14 (L): CB 45.695 45.695 44.772 0.923 RESID 14 (L): H 7.762 7.762 8.557 -0.795 RESID 15 (V): N 129.450 129.450 128.564 0.886 RESID 15 (V): HA 4.410 4.410 4.416 -0.006 RESID 15 (V): C 177.055 177.055 174.694 2.361 RESID 15 (V): CA 62.841 62.841 61.258 1.583 RESID 15 (V): CB 34.389 34.389 34.733 -0.345 RESID 15 (V): H 9.667 9.667 8.941 0.726 RESID 16 (K): N 127.188 127.188 127.761 -0.573 RESID 16 (K): HA 4.482 4.482 4.585 -0.103 RESID 16 (K): C 176.034 176.034 175.169 0.865 RESID 16 (K): CA 58.166 58.166 54.805 3.361 RESID 16 (K): CB 37.794 37.794 33.490 4.304 RESID 16 (K): H 9.138 9.138 8.664 0.474 RESID 17 (F): N 117.138 117.138 119.029 -1.891 RESID 17 (F): HA 5.254 5.254 4.996 0.258 RESID 17 (F): C 176.588 176.588 176.842 -0.254 RESID 17 (F): CA 57.588 57.588 55.139 2.449 RESID 17 (F): CB 40.359 40.359 40.258 0.101 RESID 17 (F): H 8.617 8.617 7.960 0.657 RESID 18 (S): N 120.047 120.047 116.879 3.168 RESID 18 (S): HA 4.019 4.019 4.211 -0.192 RESID 18 (S): C 180.099 180.099 176.189 3.910 RESID 18 (S): CA 62.865 62.865 61.653 1.212 RESID 18 (S): CB 64.300 64.300 63.067 1.233 RESID 18 (S): H 9.437 9.437 9.167 0.270 RESID 19 (G): C 175.458 175.458 174.292 1.166 RESID 19 (G): CA 45.782 45.782 44.363 1.419 RESID 20 (S): N 120.550 120.550 114.590 5.960 RESID 20 (S): HA 3.839 3.839 3.812 0.027 RESID 20 (S): C 174.702 174.702 174.641 0.061 RESID 20 (S): CA 62.099 62.099 57.784 4.315 RESID 20 (S): CB 65.081 65.081 64.396 0.685 RESID 20 (S): H 7.236 7.236 7.015 0.221 RESID 21 (R): N 123.998 123.998 119.279 4.719 RESID 21 (R): HA 4.063 4.063 4.010 0.053 RESID 21 (R): C 177.005 177.005 176.562 0.443 RESID 21 (R): CA 59.595 59.595 58.457 1.138 RESID 21 (R): CB 30.106 30.106 30.601 -0.495 RESID 21 (R): H 8.544 8.544 8.016 0.528 RESID 22 (N): N 116.403 116.403 115.171 1.232 RESID 22 (N): HA 5.264 5.264 5.065 0.199 RESID 22 (N): CA 50.820 50.820 51.101 -0.281 RESID 22 (N): CB 40.496 40.496 40.078 0.418 RESID 22 (N): H 8.412 8.412 7.698 0.714 RESID 23 (P): HA 4.338 4.338 4.579 -0.241 RESID 23 (P): C 176.381 176.381 175.277 1.104 RESID 23 (P): CA 64.564 64.564 62.647 1.917 RESID 23 (P): CB 29.310 29.310 29.873 -0.564 RESID 24 (V): N 126.905 126.905 118.170 8.735 RESID 24 (V): HA 4.348 4.348 4.483 -0.135 RESID 24 (V): C 176.393 176.393 173.720 2.673 RESID 24 (V): CA 62.839 62.839 59.731 3.108 RESID 24 (V): CB 35.986 35.986 35.831 0.154 RESID 24 (V): H 8.810 8.810 8.058 0.752 RESID 25 (S): N 121.164 121.164 118.551 2.613 RESID 25 (S): HA 4.296 4.296 4.941 -0.645 RESID 25 (S): C 178.264 178.264 175.054 3.210 RESID 25 (S): CA 59.682 59.682 56.474 3.208 RESID 25 (S): CB 64.553 64.553 66.684 -2.131 RESID 25 (S): H 8.657 8.657 7.781 0.876 RESID 26 (R): N 129.578 129.578 122.430 7.148 RESID 26 (R): HA 4.344 4.344 3.961 0.383 RESID 26 (R): C 176.541 176.541 177.591 -1.050 RESID 26 (R): CA 57.260 57.260 56.964 0.296 RESID 26 (R): CB 29.882 29.882 28.990 0.892 RESID 26 (R): H 8.837 8.837 8.856 -0.019 RESID 27 (R): N 119.514 119.514 115.352 4.162 RESID 27 (R): HA 3.790 3.790 4.206 -0.416 RESID 27 (R): C 177.905 177.905 177.437 0.468 RESID 27 (R): CA 58.816 58.816 58.154 0.663 RESID 27 (R): CB 33.064 33.064 30.404 2.660 RESID 27 (R): H 7.439 7.439 8.365 -0.926 RESID 28 (T): N 127.221 127.221 107.900 19.321 RESID 28 (T): HA 4.258 4.258 4.423 -0.165 RESID 28 (T): C 177.078 177.078 175.791 1.287 RESID 28 (T): CA 62.291 62.291 62.274 0.017 RESID 28 (T): CB 71.224 71.224 71.591 -0.367 RESID 28 (T): H 7.088 7.088 7.667 -0.579 RESID 29 (G): N 110.483 110.483 110.557 -0.074 RESID 29 (G): C 174.471 174.471 173.724 0.747 RESID 29 (G): CA 46.469 46.469 45.536 0.933 RESID 29 (G): H 7.678 7.678 8.630 -0.952 RESID 30 (D): N 120.302 120.302 120.259 0.043 RESID 30 (D): HA 4.763 4.763 4.856 -0.094 RESID 30 (D): C 177.147 177.147 175.216 1.931 RESID 30 (D): CA 54.763 54.763 53.922 0.841 RESID 30 (D): CB 42.950 42.950 42.120 0.830 RESID 30 (D): H 8.128 8.128 8.356 -0.228 RESID 31 (S): N 113.726 113.726 114.049 -0.323 RESID 31 (S): HA 4.629 4.629 5.039 -0.410 RESID 31 (S): C 178.127 178.127 173.539 4.588 RESID 31 (S): CA 58.869 58.869 57.653 1.216 RESID 31 (S): CB 64.796 64.796 66.371 -1.575 RESID 31 (S): H 8.633 8.633 8.108 0.525 RESID 32 (T): N 120.655 120.655 117.725 2.930 RESID 32 (T): HA 4.589 4.589 4.693 -0.104 RESID 32 (T): C 176.368 176.368 173.488 2.880 RESID 32 (T): CA 62.892 62.892 61.478 1.414 RESID 32 (T): CB 69.624 69.624 68.775 0.849 RESID 32 (T): H 8.397 8.397 8.752 -0.355 RESID 33 (A): N 124.923 124.923 124.714 0.209 RESID 33 (A): HA 3.795 3.795 4.297 -0.502 RESID 33 (A): C 177.708 177.708 176.731 0.977 RESID 33 (A): CA 55.828 55.828 52.717 3.111 RESID 33 (A): CB 19.849 19.849 17.317 2.532 RESID 33 (A): H 8.251 8.251 8.605 -0.354 RESID 34 (D): N 114.016 114.016 117.462 -3.446 RESID 34 (D): HA 4.731 4.731 4.697 0.034 RESID 34 (D): C 176.973 176.973 176.623 0.350 RESID 34 (D): CA 54.581 54.581 53.973 0.608 RESID 34 (D): CB 41.900 41.900 42.018 -0.118 RESID 34 (D): H 8.398 8.398 8.208 0.190 RESID 35 (V): N 123.637 123.637 120.250 3.387 RESID 35 (V): HA 4.260 4.260 4.613 -0.353 RESID 35 (V): C 177.725 177.725 174.286 3.439 RESID 35 (V): CA 63.492 63.492 60.407 3.085 RESID 35 (V): CB 33.757 33.757 34.081 -0.324 RESID 35 (V): H 7.323 7.323 7.390 -0.067 RESID 36 (T): N 121.552 121.552 117.186 4.366 RESID 36 (T): HA 4.642 4.642 4.907 -0.265 RESID 36 (T): C 176.268 176.268 175.305 0.963 RESID 36 (T): CA 62.597 62.597 59.595 3.002 RESID 36 (T): CB 72.388 72.388 71.718 0.670 RESID 36 (T): H 9.078 9.078 8.158 0.920 RESID 37 (Y): N 122.486 122.486 119.640 2.846 RESID 37 (Y): HA 3.434 3.434 3.529 -0.095 RESID 37 (Y): C 177.216 177.216 177.395 -0.179 RESID 37 (Y): CA 63.041 63.041 60.466 2.575 RESID 37 (Y): CB 39.494 39.494 36.490 3.004 RESID 37 (Y): H 9.247 9.247 8.801 0.446 RESID 38 (E): N 116.626 116.626 119.113 -2.487 RESID 38 (E): HA 3.679 3.679 3.522 0.157 RESID 38 (E): C 180.453 180.453 178.660 1.793 RESID 38 (E): CA 61.445 61.445 59.343 2.102 RESID 38 (E): CB 30.159 30.159 28.562 1.597 RESID 38 (E): H 8.782 8.782 7.847 0.935 RESID 39 (D): N 120.670 120.670 120.060 0.610 RESID 39 (D): HA 4.372 4.372 4.318 0.054 RESID 39 (D): C 180.015 180.015 178.285 1.730 RESID 39 (D): CA 58.219 58.219 57.005 1.214 RESID 39 (D): CB 41.234 41.234 40.730 0.504 RESID 39 (D): H 7.916 7.916 7.599 0.317 RESID 40 (A): N 126.126 126.126 122.515 3.611 RESID 40 (A): HA 3.840 3.840 4.071 -0.231 RESID 40 (A): C 179.923 179.923 179.640 0.283 RESID 40 (A): CA 56.345 56.345 55.095 1.250 RESID 40 (A): CB 19.853 19.853 18.750 1.103 RESID 40 (A): H 8.318 8.318 8.138 0.180 RESID 41 (I): N 118.850 118.850 119.046 -0.196 RESID 41 (I): HA 3.468 3.468 3.554 -0.086 RESID 41 (I): C 179.106 179.106 177.837 1.269 RESID 41 (I): CA 64.379 64.379 65.134 -0.755 RESID 41 (I): CB 37.291 37.291 37.731 -0.440 RESID 41 (I): H 8.151 8.151 8.246 -0.095 RESID 42 (K): N 120.585 120.585 119.235 1.350 RESID 42 (K): HA 3.984 3.984 3.858 0.126 RESID 42 (K): C 180.883 180.883 178.492 2.391 RESID 42 (K): CA 60.885 60.885 59.811 1.074 RESID 42 (K): CB 33.541 33.541 32.066 1.475 RESID 42 (K): H 7.519 7.519 8.133 -0.614 RESID 43 (E): N 121.167 121.167 119.704 1.463 RESID 43 (E): HA 4.316 4.316 4.045 0.271 RESID 43 (E): C 179.969 179.969 178.878 1.091 RESID 43 (E): CA 60.006 60.006 59.253 0.753 RESID 43 (E): CB 30.741 30.741 29.613 1.128 RESID 43 (E): H 7.911 7.911 7.669 0.242 RESID 44 (L): N 121.081 121.081 120.820 0.261 RESID 44 (L): HA 4.191 4.191 4.202 -0.011 RESID 44 (L): C 180.778 180.778 179.628 1.150 RESID 44 (L): CA 58.933 58.933 58.403 0.530 RESID 44 (L): CB 42.885 42.885 41.527 1.358 RESID 44 (L): H 8.424 8.424 7.907 0.517 RESID 45 (Q): N 121.129 121.129 118.057 3.072 RESID 45 (Q): HA 4.029 4.029 4.152 -0.123 RESID 45 (Q): C 179.911 179.911 178.748 1.163 RESID 45 (Q): CA 60.359 60.359 58.541 1.818 RESID 45 (Q): CB 29.022 29.022 28.312 0.710 RESID 45 (Q): H 8.971 8.971 8.242 0.729 RESID 46 (K): N 121.830 121.830 121.037 0.793 RESID 46 (K): HA 4.007 4.007 4.053 -0.046 RESID 46 (K): C 180.898 180.898 178.754 2.144 RESID 46 (K): CA 60.644 60.644 59.173 1.471 RESID 46 (K): CB 32.464 32.464 32.198 0.266 RESID 46 (K): H 7.769 7.769 7.610 0.159 RESID 47 (W): N 119.737 119.737 121.363 -1.626 RESID 47 (W): HA 3.956 3.956 4.206 -0.250 RESID 47 (W): C 179.173 179.173 178.462 0.711 RESID 47 (W): CA 63.046 63.046 60.309 2.737 RESID 47 (W): CB 29.615 29.615 29.574 0.041 RESID 47 (W): H 8.002 8.002 8.563 -0.561 RESID 48 (S): N 114.940 114.940 113.624 1.316 RESID 48 (S): HA 4.072 4.072 3.953 0.119 RESID 48 (S): C 178.249 178.249 176.829 1.420 RESID 48 (S): CA 63.707 63.707 61.568 2.139 RESID 48 (S): H 8.901 8.901 8.820 0.081 RESID 49 (Q): N 121.411 121.411 122.402 -0.991 RESID 49 (Q): HA 4.197 4.197 3.981 0.216 RESID 49 (Q): C 179.809 179.809 178.121 1.688 RESID 49 (Q): CA 59.859 59.859 59.056 0.803 RESID 49 (Q): CB 29.193 29.193 28.666 0.527 RESID 49 (Q): H 7.950 7.950 7.557 0.393 RESID 50 (R): N 121.809 121.809 119.165 2.644 RESID 50 (R): HA 4.051 4.051 4.304 -0.253 RESID 50 (R): C 179.464 179.464 179.266 0.198 RESID 50 (R): CA 61.047 61.047 59.472 1.575 RESID 50 (R): CB 31.993 31.993 30.382 1.611 RESID 50 (R): H 7.834 7.834 7.955 -0.121 RESID 51 (I): N 120.569 120.569 119.256 1.313 RESID 51 (I): HA 4.488 4.488 4.397 0.091 RESID 51 (I): C 181.848 181.848 178.165 3.683 RESID 51 (I): CA 64.563 64.563 64.498 0.065 RESID 51 (I): CB 40.693 40.693 37.958 2.735 RESID 51 (I): H 8.127 8.127 8.637 -0.510 RESID 52 (A): N 124.538 124.538 121.053 3.485 RESID 52 (A): HA 4.209 4.209 4.174 0.035 RESID 52 (A): C 181.120 181.120 178.600 2.520 RESID 52 (A): CA 56.419 56.419 54.057 2.362 RESID 52 (A): CB 19.416 19.416 19.131 0.285 RESID 52 (A): H 8.526 8.526 7.711 0.815 RESID 53 (S): N 111.097 111.097 113.675 -2.578 RESID 53 (S): HA 4.428 4.428 4.277 0.151 RESID 53 (S): C 176.608 176.608 176.281 0.327 RESID 53 (S): CA 60.248 60.248 59.683 0.565 RESID 53 (S): CB 65.098 65.098 64.653 0.445 RESID 53 (S): H 8.124 8.124 8.147 -0.023 RESID 54 (G): N 110.581 110.581 109.204 1.377 RESID 54 (G): C 175.699 175.699 174.983 0.716 RESID 54 (G): CA 46.431 46.431 44.801 1.630 RESID 54 (G): H 7.904 7.904 8.242 -0.338 RESID 55 (E): N 122.231 122.231 120.504 1.727 RESID 55 (E): HA 4.003 4.003 4.126 -0.123 RESID 55 (E): C 177.647 177.647 176.823 0.824 RESID 55 (E): CA 60.088 60.088 58.552 1.536 RESID 55 (E): CB 31.623 31.623 30.219 1.404 RESID 55 (E): H 8.204 8.204 7.931 0.273 RESID 56 (V): N 111.615 111.615 113.371 -1.756 RESID 56 (V): HA 4.579 4.579 4.582 -0.003 RESID 56 (V): C 175.225 175.225 174.821 0.404 RESID 56 (V): CA 59.684 59.684 60.031 -0.347 RESID 56 (V): CB 36.533 36.533 35.545 0.988 RESID 56 (V): H 7.274 7.274 7.344 -0.070 RESID 57 (S): N 119.532 119.532 117.691 1.841 RESID 57 (S): HA 4.692 4.692 4.635 0.057 RESID 57 (S): C 176.092 176.092 175.551 0.541 RESID 57 (S): CA 58.189 58.189 57.139 1.050 RESID 57 (S): CB 66.447 66.447 65.285 1.162 RESID 57 (S): H 8.637 8.637 8.124 0.513 RESID 58 (F): N 123.609 123.609 121.974 1.635 RESID 58 (F): HA 3.654 3.654 4.143 -0.489 RESID 58 (F): C 177.469 177.469 177.096 0.373 RESID 58 (F): CA 63.857 63.857 60.936 2.921 RESID 58 (F): CB 40.966 40.966 38.761 2.205 RESID 58 (F): H 9.326 9.326 9.065 0.261 RESID 59 (E): N 116.994 116.994 119.054 -2.060 RESID 59 (E): HA 4.205 4.205 4.350 -0.145 RESID 59 (E): C 180.852 180.852 179.432 1.420 RESID 59 (E): CA 61.367 61.367 59.815 1.552 RESID 59 (E): CB 29.830 29.830 29.170 0.660 RESID 59 (E): H 9.464 9.464 8.874 0.590 RESID 60 (E): N 122.452 122.452 118.894 3.558 RESID 60 (E): HA 4.023 4.023 4.055 -0.032 RESID 60 (E): C 179.899 179.899 178.622 1.277 RESID 60 (E): CA 60.013 60.013 58.924 1.089 RESID 60 (E): CB 31.185 31.185 29.090 2.095 RESID 60 (E): H 7.978 7.978 7.725 0.253 RESID 61 (A): N 123.053 123.053 121.812 1.241 RESID 61 (A): HA 3.581 3.581 2.990 0.591 RESID 61 (A): C 179.854 179.854 178.945 0.909 RESID 61 (A): CA 55.881 55.881 54.541 1.340 RESID 61 (A): CB 20.060 20.060 17.454 2.606 RESID 61 (A): H 8.157 8.157 7.135 1.022 RESID 62 (A): N 120.029 120.029 120.874 -0.845 RESID 62 (A): HA 3.552 3.552 3.916 -0.364 RESID 62 (A): C 181.080 181.080 179.879 1.201 RESID 62 (A): CA 56.418 56.418 54.965 1.453 RESID 62 (A): CB 18.042 18.042 18.513 -0.471 RESID 62 (A): H 8.540 8.540 8.307 0.233 RESID 63 (S): N 113.010 113.010 111.320 1.690 RESID 63 (S): HA 4.766 4.766 4.369 0.397 RESID 63 (S): C 176.299 176.299 175.745 0.554 RESID 63 (S): CA 62.414 62.414 61.562 0.852 RESID 63 (S): CB 64.687 64.687 63.517 1.169 RESID 63 (S): H 8.013 8.013 7.828 0.185 RESID 64 (Q): N 115.830 115.830 115.220 0.610 RESID 64 (Q): HA 4.130 4.130 4.454 -0.324 RESID 64 (Q): C 178.579 178.579 176.900 1.679 RESID 64 (Q): CA 58.366 58.366 56.956 1.410 RESID 64 (Q): CB 31.376 31.376 29.631 1.745 RESID 64 (Q): H 7.496 7.496 7.575 -0.079 RESID 65 (R): N 115.716 115.716 117.820 -2.104 RESID 65 (R): HA 4.461 4.461 4.532 -0.071 RESID 65 (R): C 176.601 176.601 176.834 -0.233 RESID 65 (R): CA 52.631 52.631 54.924 -2.293 RESID 65 (R): CB 32.656 32.656 31.139 1.518 RESID 65 (R): H 7.693 7.693 8.518 -0.825 RESID 66 (S): N 114.680 114.680 116.043 -1.363 RESID 66 (S): HA 4.222 4.222 4.622 -0.400 RESID 66 (S): C 177.034 177.034 175.063 1.971 RESID 66 (S): CA 59.677 59.677 58.273 1.405 RESID 66 (S): CB 65.786 65.786 63.195 2.591 RESID 66 (S): H 8.528 8.528 7.621 0.907 RESID 67 (D): N 123.612 123.612 126.111 -2.499 RESID 67 (D): HA 4.899 4.899 4.338 0.561 RESID 67 (D): C 176.674 176.674 176.543 0.131 RESID 67 (D): CA 55.991 55.991 56.242 -0.251 RESID 67 (D): CB 43.657 43.657 41.452 2.205 RESID 67 (D): H 9.645 9.645 8.859 0.786 RESID 68 (C): N 124.716 124.716 116.208 8.508 RESID 68 (C): HA 4.445 4.445 4.585 -0.140 RESID 68 (C): C 177.747 177.747 177.258 0.489 RESID 68 (C): CA 60.118 60.118 58.626 1.492 RESID 68 (C): CB 30.459 30.459 29.738 0.721 RESID 68 (C): H 7.903 7.903 7.498 0.405 RESID 69 (G): N 118.503 118.503 110.384 8.119 RESID 69 (G): C 175.872 175.872 175.531 0.341 RESID 69 (G): CA 48.942 48.942 47.214 1.728 RESID 69 (G): H 8.811 8.811 9.046 -0.235 RESID 70 (S): N 120.316 120.316 117.686 2.630 RESID 70 (S): HA 4.245 4.245 4.187 0.058 RESID 70 (S): C 178.404 178.404 176.023 2.381 RESID 70 (S): CA 61.611 61.611 60.324 1.287 RESID 70 (S): CB 64.297 64.297 62.361 1.936 RESID 70 (S): H 9.556 9.556 8.301 1.255 RESID 71 (Y): N 129.376 129.376 121.938 7.438 RESID 71 (Y): HA 4.031 4.031 4.324 -0.293 RESID 71 (Y): C 177.613 177.613 177.313 0.300 RESID 71 (Y): CA 62.392 62.392 59.191 3.200 RESID 71 (Y): CB 36.797 36.797 36.539 0.258 RESID 71 (Y): H 8.584 8.584 8.454 0.130 RESID 72 (A): N 122.673 122.673 122.197 0.476 RESID 72 (A): HA 3.645 3.645 3.776 -0.131 RESID 72 (A): C 179.011 179.011 177.928 1.083 RESID 72 (A): CA 54.290 54.290 53.828 0.462 RESID 72 (A): CB 19.121 19.121 18.136 0.985 RESID 72 (A): H 5.645 5.645 7.229 -1.584 RESID 73 (S): N 114.496 114.496 112.326 2.170 RESID 73 (S): HA 4.782 4.782 4.483 0.299 RESID 73 (S): C 177.320 177.320 175.352 1.968 RESID 73 (S): CA 57.287 57.287 57.799 -0.512 RESID 73 (S): CB 64.538 64.538 64.033 0.505 RESID 73 (S): H 7.654 7.654 7.559 0.095 RESID 74 (G): N 112.182 112.182 110.596 1.586 RESID 74 (G): C 174.379 174.379 174.346 0.033 RESID 74 (G): CA 48.434 48.434 44.707 3.727 RESID 74 (G): H 7.933 7.933 7.567 0.366 RESID 75 (G): N 126.463 126.463 107.839 18.624 RESID 75 (G): C 175.121 175.121 172.845 2.276 RESID 75 (G): CA 46.072 46.072 45.558 0.514 RESID 75 (G): H 7.994 7.994 8.396 -0.402 RESID 76 (D): N 118.815 118.815 121.637 -2.822 RESID 76 (D): HA 4.414 4.414 4.519 -0.105 RESID 76 (D): C 177.362 177.362 174.871 2.491 RESID 76 (D): CA 56.123 56.123 53.880 2.243 RESID 76 (D): CB 42.451 42.451 42.105 0.346 RESID 76 (D): H 6.956 6.956 7.740 -0.784 RESID 77 (L): N 128.720 128.720 124.171 4.549 RESID 77 (L): HA 4.355 4.355 4.646 -0.291 RESID 77 (L): C 179.412 179.412 177.936 1.476 RESID 77 (L): CA 56.134 56.134 55.276 0.858 RESID 77 (L): CB 44.842 44.842 43.192 1.650 RESID 77 (L): H 8.694 8.694 8.571 0.123 RESID 78 (G): N 109.695 109.695 107.917 1.778 RESID 78 (G): C 173.473 173.473 174.484 -1.011 RESID 78 (G): CA 45.346 45.346 44.803 0.543 RESID 78 (G): H 8.682 8.682 7.605 1.077 RESID 79 (F): N 115.646 115.646 115.774 -0.128 RESID 79 (F): HA 5.219 5.219 3.870 1.349 RESID 79 (F): C 178.904 178.904 174.858 4.046 RESID 79 (F): CA 59.456 59.456 59.364 0.092 RESID 79 (F): CB 41.817 41.817 38.391 3.426 RESID 79 (F): H 8.203 8.203 7.401 0.802 RESID 80 (F): N 119.508 119.508 116.781 2.727 RESID 80 (F): HA 5.137 5.137 4.896 0.241 RESID 80 (F): C 174.331 174.331 173.310 1.021 RESID 80 (F): CA 56.896 56.896 56.269 0.627 RESID 80 (F): CB 42.463 42.463 40.872 1.591 RESID 80 (F): H 9.112 9.112 8.737 0.375 RESID 81 (S): N 116.578 116.578 115.868 0.710 RESID 81 (S): HA 4.957 4.957 5.524 -0.567 RESID 81 (S): C 176.191 176.191 176.731 -0.540 RESID 81 (S): CA 58.065 58.065 56.514 1.551 RESID 81 (S): CB 66.514 66.514 65.336 1.178 RESID 81 (S): H 8.930 8.930 8.852 0.078 RESID 82 (S): N 118.715 118.715 121.862 -3.147 RESID 82 (S): HA 4.420 4.420 4.333 0.087 RESID 82 (S): C 176.946 176.946 176.888 0.058 RESID 82 (S): CA 60.988 60.988 60.632 0.356 RESID 82 (S): CB 64.242 64.242 62.642 1.600 RESID 82 (S): H 8.751 8.751 9.252 -0.501 RESID 83 (G): N 117.069 117.069 108.663 8.406 RESID 83 (G): C 175.628 175.628 173.682 1.946 RESID 83 (G): CA 46.632 46.632 45.205 1.427 RESID 83 (G): H 10.009 10.009 8.482 1.528 RESID 84 (E): N 120.322 120.322 120.640 -0.318 RESID 84 (E): HA 4.231 4.231 4.371 -0.140 RESID 84 (E): C 178.456 178.456 176.361 2.095 RESID 84 (E): CA 59.727 59.727 56.078 3.649 RESID 84 (E): CB 32.721 32.721 30.299 2.422 RESID 84 (E): H 7.812 7.812 8.231 -0.419 RESID 85 (M): N 117.156 117.156 116.093 1.063 RESID 85 (M): HA 4.569 4.569 4.758 -0.189 RESID 85 (M): C 176.991 176.991 175.616 1.375 RESID 85 (M): CA 53.174 53.174 53.765 -0.591 RESID 85 (M): CB 34.386 34.386 33.842 0.544 RESID 85 (M): H 8.601 8.601 7.492 1.109 RESID 86 (M): N 119.413 119.413 119.101 0.312 RESID 86 (M): HA 4.273 4.273 4.463 -0.190 RESID 86 (M): C 178.979 178.979 177.945 1.034 RESID 86 (M): CA 58.320 58.320 55.469 2.851 RESID 86 (M): CB 34.339 34.339 33.033 1.306 RESID 86 (M): H 8.413 8.413 8.201 0.212 RESID 87 (K): N 126.834 126.834 124.462 2.372 RESID 87 (K): HA 4.740 4.740 4.001 0.739 RESID 87 (K): C 175.267 175.267 176.495 -1.228 RESID 87 (K): CA 62.461 62.461 61.736 0.725 RESID 87 (K): CB 31.435 31.435 30.797 0.638 RESID 87 (K): H 9.099 9.099 9.089 0.010 RESID 88 (P): HA 4.465 4.465 4.339 0.126 RESID 88 (P): C 180.671 180.671 178.325 2.346 RESID 88 (P): CA 66.743 66.743 65.255 1.488 RESID 88 (P): CB 32.256 32.256 31.152 1.104 RESID 89 (F): N 116.583 116.583 120.257 -3.674 RESID 89 (F): HA 3.647 3.647 4.162 -0.515 RESID 89 (F): C 177.086 177.086 176.932 0.154 RESID 89 (F): CA 61.484 61.484 60.381 1.103 RESID 89 (F): CB 41.510 41.510 38.906 2.604 RESID 89 (F): H 7.102 7.102 7.927 -0.825 RESID 90 (E): N 120.506 120.506 120.243 0.263 RESID 90 (E): HA 3.724 3.724 3.641 0.083 RESID 90 (E): C 179.102 179.102 178.592 0.510 RESID 90 (E): CA 61.857 61.857 59.330 2.527 RESID 90 (E): CB 30.784 30.784 29.022 1.762 RESID 90 (E): H 8.126 8.126 8.655 -0.529 RESID 91 (D): N 118.355 118.355 118.852 -0.497 RESID 91 (D): HA 4.235 4.235 4.360 -0.125 RESID 91 (D): C 180.067 180.067 178.115 1.952 RESID 91 (D): CA 58.304 58.304 57.358 0.946 RESID 91 (D): CB 41.026 41.026 40.773 0.253 RESID 91 (D): H 9.121 9.121 8.030 1.091 RESID 92 (A): N 121.718 121.718 121.600 0.118 RESID 92 (A): HA 4.072 4.072 4.145 -0.073 RESID 92 (A): C 181.131 181.131 179.632 1.499 RESID 92 (A): CA 55.845 55.845 54.590 1.255 RESID 92 (A): CB 20.099 20.099 18.532 1.567 RESID 92 (A): H 7.154 7.154 7.265 -0.111 RESID 93 (V): N 117.315 117.315 117.597 -0.282 RESID 93 (V): HA 3.415 3.415 3.523 -0.108 RESID 93 (V): C 178.908 178.908 178.208 0.700 RESID 93 (V): CA 67.754 67.754 65.802 1.952 RESID 93 (V): CB 32.349 32.349 31.409 0.940 RESID 93 (V): H 7.797 7.797 7.317 0.480 RESID 94 (R): N 116.826 116.826 117.508 -0.682 RESID 94 (R): HA 3.854 3.854 4.175 -0.321 RESID 94 (R): C 177.858 177.858 177.478 0.380 RESID 94 (R): CA 60.466 60.466 58.364 2.102 RESID 94 (R): CB 31.088 31.088 29.884 1.204 RESID 94 (R): H 8.154 8.154 7.993 0.161 RESID 95 (A): N 118.849 118.849 121.384 -2.535 RESID 95 (A): HA 4.293 4.293 4.232 0.061 RESID 95 (A): C 178.452 178.452 177.577 0.875 RESID 95 (A): CA 53.477 53.477 53.365 0.112 RESID 95 (A): CB 20.147 20.147 18.885 1.262 RESID 95 (A): H 7.067 7.067 7.490 -0.423 RESID 96 (L): N 120.871 120.871 115.825 5.046 RESID 96 (L): HA 4.514 4.514 4.653 -0.139 RESID 96 (L): C 179.045 179.045 175.860 3.185 RESID 96 (L): CA 55.163 55.163 52.715 2.449 RESID 96 (L): CB 44.932 44.932 43.507 1.425 RESID 96 (L): H 7.396 7.396 7.273 0.123 RESID 97 (K): N 121.289 121.289 120.388 0.901 RESID 97 (K): HA 4.408 4.408 4.347 0.061 RESID 97 (K): C 178.629 178.629 176.570 2.059 RESID 97 (K): CA 56.294 56.294 55.095 1.199 RESID 97 (K): CB 33.395 33.395 33.274 0.121 RESID 97 (K): H 8.274 8.274 8.493 -0.219 RESID 98 (I): N 122.343 122.343 125.907 -3.564 RESID 98 (I): HA 3.065 3.065 3.682 -0.617 RESID 98 (I): C 178.406 178.406 176.920 1.486 RESID 98 (I): CA 66.294 66.294 63.466 2.828 RESID 98 (I): CB 38.162 38.162 37.016 1.146 RESID 98 (I): H 8.396 8.396 8.627 -0.231 RESID 99 (G): N 118.074 118.074 116.320 1.754 RESID 99 (G): C 174.605 174.605 174.344 0.261 RESID 99 (G): CA 46.173 46.173 44.488 1.685 RESID 99 (G): H 8.988 8.988 8.557 0.431 RESID 100 (D): N 121.984 121.984 121.709 0.275 RESID 100 (D): HA 4.795 4.795 4.957 -0.162 RESID 100 (D): C 175.344 175.344 175.107 0.237 RESID 100 (D): CA 55.037 55.037 53.897 1.140 RESID 100 (D): CB 43.953 43.953 43.532 0.421 RESID 100 (D): H 7.978 7.978 8.521 -0.543 RESID 101 (I): N 117.483 117.483 118.724 -1.241 RESID 101 (I): HA 5.160 5.160 4.507 0.653 RESID 101 (I): C 178.147 178.147 175.455 2.692 RESID 101 (I): CA 60.336 60.336 60.095 0.241 RESID 101 (I): CB 41.293 41.293 40.854 0.439 RESID 101 (I): H 8.048 8.048 8.275 -0.227 RESID 102 (S): N 126.778 126.778 124.679 2.099 RESID 102 (S): HA 4.526 4.526 4.787 -0.261 RESID 102 (S): C 172.735 172.735 173.677 -0.942 RESID 102 (S): CA 59.441 59.441 56.903 2.538 RESID 102 (S): CB 64.572 64.572 63.338 1.234 RESID 102 (S): H 9.722 9.722 9.036 0.686 RESID 103 (P): HA 4.819 4.819 4.521 0.298 RESID 103 (P): C 176.647 176.647 176.913 -0.266 RESID 103 (P): CA 63.128 63.128 62.480 0.647 RESID 103 (P): CB 33.439 33.439 32.610 0.829 RESID 104 (I): N 120.048 120.048 118.723 1.325 RESID 104 (I): HA 4.307 4.307 4.087 0.220 RESID 104 (I): C 178.021 178.021 176.499 1.522 RESID 104 (I): CA 65.141 65.141 61.936 3.205 RESID 104 (I): CB 38.970 38.970 37.895 1.075 RESID 104 (I): H 8.199 8.199 8.236 -0.037 RESID 105 (V): N 130.676 130.676 128.479 2.197 RESID 105 (V): HA 4.357 4.357 4.397 -0.040 RESID 105 (V): C 175.118 175.118 174.834 0.284 RESID 105 (V): CA 61.807 61.807 61.068 0.739 RESID 105 (V): CB 37.383 37.383 33.486 3.897 RESID 105 (V): H 9.285 9.285 8.864 0.421 RESID 106 (Q): N 128.464 128.464 128.277 0.187 RESID 106 (Q): HA 5.449 5.449 4.618 0.831 RESID 106 (Q): C 176.704 176.704 175.867 0.837 RESID 106 (Q): CA 56.060 56.060 56.782 -0.722 RESID 106 (Q): CB 31.032 31.032 28.631 2.401 RESID 106 (Q): H 8.900 8.900 8.952 -0.052 RESID 107 (T): N 116.680 116.680 118.615 -1.935 RESID 107 (T): HA 4.978 4.978 4.611 0.367 RESID 107 (T): C 177.189 177.189 174.168 3.021 RESID 107 (T): CA 61.836 61.836 60.448 1.388 RESID 107 (T): CB 73.663 73.663 70.585 3.078 RESID 107 (T): H 9.275 9.275 8.884 0.391 RESID 108 (D): N 119.651 119.651 120.657 -1.006 RESID 108 (D): HA 4.578 4.578 4.375 0.203 RESID 108 (D): C 179.034 179.034 176.984 2.050 RESID 108 (D): CA 57.955 57.955 57.393 0.562 RESID 108 (D): CB 42.016 42.016 40.972 1.044 RESID 108 (D): H 8.945 8.945 8.870 0.075 RESID 109 (S): N 114.257 114.257 112.724 1.533 RESID 109 (S): HA 4.642 4.642 4.360 0.282 RESID 109 (S): C 177.224 177.224 174.337 2.887 RESID 109 (S): CA 62.788 62.788 59.957 2.831 RESID 109 (S): CB 64.767 64.767 63.756 1.011 RESID 109 (S): H 8.968 8.968 8.412 0.556 RESID 110 (G): N 111.288 111.288 107.237 4.051 RESID 110 (G): C 169.468 169.468 172.277 -2.809 RESID 110 (G): CA 46.698 46.698 45.158 1.540 RESID 110 (G): H 7.829 7.829 7.722 0.107 RESID 111 (L): N 122.506 122.506 121.438 1.068 RESID 111 (L): HA 5.371 5.371 5.072 0.299 RESID 111 (L): C 175.948 175.948 175.591 0.357 RESID 111 (L): CA 54.276 54.276 54.115 0.161 RESID 111 (L): CB 45.775 45.775 44.458 1.317 RESID 111 (L): H 8.143 8.143 8.597 -0.454 RESID 112 (H): N 119.518 119.518 123.002 -3.484 RESID 112 (H): HA 6.095 6.095 5.840 0.255 RESID 112 (H): C 179.186 179.186 174.856 4.330 RESID 112 (H): CA 55.380 55.380 54.640 0.740 RESID 112 (H): CB 33.838 33.838 33.398 0.440 RESID 112 (H): H 9.764 9.764 9.257 0.507 RESID 113 (I): N 113.128 113.128 119.275 -6.147 RESID 113 (I): HA 4.459 4.459 4.877 -0.418 RESID 113 (I): C 176.666 176.666 174.270 2.396 RESID 113 (I): CA 64.437 64.437 60.057 4.380 RESID 113 (I): CB 42.736 42.736 40.621 2.115 RESID 113 (I): H 8.117 8.117 8.411 -0.294 RESID 114 (I): N 125.121 125.121 123.022 2.099 RESID 114 (I): HA 4.770 4.770 5.216 -0.446 RESID 114 (I): C 173.792 173.792 174.327 -0.535 RESID 114 (I): CA 61.984 61.984 59.962 2.022 RESID 114 (I): CB 43.683 43.683 42.187 1.496 RESID 114 (I): H 8.604 8.604 9.060 -0.456 RESID 115 (K): N 127.966 127.966 124.283 3.683 RESID 115 (K): HA 5.173 5.173 5.311 -0.138 RESID 115 (K): C 177.267 177.267 175.071 2.196 RESID 115 (K): CA 54.375 54.375 54.188 0.187 RESID 115 (K): CB 36.513 36.513 36.245 0.268 RESID 115 (K): H 9.075 9.075 9.089 -0.014 RESID 116 (R): N 126.762 126.762 124.085 2.677 RESID 116 (R): HA 4.335 4.335 4.178 0.157 RESID 116 (R): C 176.109 176.109 176.074 0.035 RESID 116 (R): CA 58.823 58.823 57.103 1.720 RESID 116 (R): CB 31.857 31.857 31.051 0.806 RESID 116 (R): H 7.830 7.830 8.452 -0.622 RESID 117 (L): N 128.545 128.545 126.201 2.344 RESID 117 (L): HA 4.623 4.623 4.583 0.040 RESID 117 (L): C 176.857 176.857 175.757 1.100 RESID 117 (L): CA 55.992 55.992 54.273 1.719 RESID 117 (L): CB 45.139 45.139 43.713 1.426 RESID 117 (L): H 8.534 8.534 9.056 -0.522 N HA C CA CB H RESID 6 (E): 6.618 -0.225 1.440 2.016 0.800 0.221 RESID 7 (K): 0.759 -0.596 0.323 0.253 1.885 0.333 RESID 8 (L): -0.109 -0.350 2.004 1.141 0.079 -0.859 RESID 9 (R): -4.174 1.215 2.021 2.492 2.865 -0.381 RESID 10 (A): -0.311 0.173 -0.869 0.367 2.019 -0.789 RESID 11 (A): -1.983 1.263 2.112 0.006 2.607 0.535 RESID 12 (H): -1.011 0.667 -0.067 1.455 5.649 1.659 RESID 13 (L): 5.737 -1.065 -0.656 3.072 -0.764 -0.360 RESID 14 (L): 0.234 -0.665 1.012 0.245 0.923 -0.795 RESID 15 (V): 0.886 -0.006 2.361 1.583 -0.345 0.726 RESID 16 (K): -0.573 -0.103 0.865 3.361 4.304 0.474 RESID 17 (F): -1.891 0.258 -0.254 2.449 0.101 0.657 RESID 18 (S): 3.168 -0.192 3.910 1.212 1.233 0.270 RESID 19 (G): ----- ----- 1.166 1.419 ----- ----- RESID 20 (S): 5.960 0.027 0.061 4.315 0.685 0.221 RESID 21 (R): 4.719 0.053 0.443 1.138 -0.495 0.528 RESID 22 (N): 1.232 0.199 ----- -0.281 0.418 0.714 RESID 23 (P): ----- -0.241 1.104 1.917 -0.564 ----- RESID 24 (V): 8.735 -0.135 2.673 3.108 0.154 0.752 RESID 25 (S): 2.613 -0.645 3.210 3.208 -2.131 0.876 RESID 26 (R): 7.148 0.383 -1.050 0.296 0.892 -0.019 RESID 27 (R): 4.162 -0.416 0.468 0.663 2.660 -0.926 RESID 28 (T): 19.321 -0.165 1.287 0.017 -0.367 -0.579 RESID 29 (G): -0.074 ----- 0.747 0.933 ----- -0.952 RESID 30 (D): 0.043 -0.094 1.931 0.841 0.830 -0.228 RESID 31 (S): -0.323 -0.410 4.588 1.216 -1.575 0.525 RESID 32 (T): 2.930 -0.104 2.880 1.414 0.849 -0.355 RESID 33 (A): 0.209 -0.502 0.977 3.111 2.532 -0.354 RESID 34 (D): -3.446 0.034 0.350 0.608 -0.118 0.190 RESID 35 (V): 3.387 -0.353 3.439 3.085 -0.324 -0.067 RESID 36 (T): 4.366 -0.265 0.963 3.002 0.670 0.920 RESID 37 (Y): 2.846 -0.095 -0.179 2.575 3.004 0.446 RESID 38 (E): -2.487 0.157 1.793 2.102 1.597 0.935 RESID 39 (D): 0.610 0.054 1.730 1.214 0.504 0.317 RESID 40 (A): 3.611 -0.231 0.283 1.250 1.103 0.180 RESID 41 (I): -0.196 -0.086 1.269 -0.755 -0.440 -0.095 RESID 42 (K): 1.350 0.126 2.391 1.074 1.475 -0.614 RESID 43 (E): 1.463 0.271 1.091 0.753 1.128 0.242 RESID 44 (L): 0.261 -0.011 1.150 0.530 1.358 0.517 RESID 45 (Q): 3.072 -0.123 1.163 1.818 0.710 0.729 RESID 46 (K): 0.793 -0.046 2.144 1.471 0.266 0.159 RESID 47 (W): -1.626 -0.250 0.711 2.737 0.041 -0.561 RESID 48 (S): 1.316 0.119 1.420 2.139 ----- 0.081 RESID 49 (Q): -0.991 0.216 1.688 0.803 0.527 0.393 RESID 50 (R): 2.644 -0.253 0.198 1.575 1.611 -0.121 RESID 51 (I): 1.313 0.091 3.683 0.065 2.735 -0.510 RESID 52 (A): 3.485 0.035 2.520 2.362 0.285 0.815 RESID 53 (S): -2.578 0.151 0.327 0.565 0.445 -0.023 RESID 54 (G): 1.377 ----- 0.716 1.630 ----- -0.338 RESID 55 (E): 1.727 -0.123 0.824 1.536 1.404 0.273 RESID 56 (V): -1.756 -0.003 0.404 -0.347 0.988 -0.070 RESID 57 (S): 1.841 0.057 0.541 1.050 1.162 0.513 RESID 58 (F): 1.635 -0.489 0.373 2.921 2.205 0.261 RESID 59 (E): -2.060 -0.145 1.420 1.552 0.660 0.590 RESID 60 (E): 3.558 -0.032 1.277 1.089 2.095 0.253 RESID 61 (A): 1.241 0.591 0.909 1.340 2.606 1.022 RESID 62 (A): -0.845 -0.364 1.201 1.453 -0.471 0.233 RESID 63 (S): 1.690 0.397 0.554 0.852 1.169 0.185 RESID 64 (Q): 0.610 -0.324 1.679 1.410 1.745 -0.079 RESID 65 (R): -2.104 -0.071 -0.233 -2.293 1.518 -0.825 RESID 66 (S): -1.363 -0.400 1.971 1.405 2.591 0.907 RESID 67 (D): -2.499 0.561 0.131 -0.251 2.205 0.786 RESID 68 (C): 8.508 -0.140 0.489 1.492 0.721 0.405 RESID 69 (G): 8.119 ----- 0.341 1.728 ----- -0.235 RESID 70 (S): 2.630 0.058 2.381 1.287 1.936 1.255 RESID 71 (Y): 7.438 -0.293 0.300 3.200 0.258 0.130 RESID 72 (A): 0.476 -0.131 1.083 0.462 0.985 -1.584 RESID 73 (S): 2.170 0.299 1.968 -0.512 0.505 0.095 RESID 74 (G): 1.586 ----- 0.033 3.727 ----- 0.366 RESID 75 (G): 18.624 ----- 2.276 0.514 ----- -0.402 RESID 76 (D): -2.822 -0.105 2.491 2.243 0.346 -0.784 RESID 77 (L): 4.549 -0.291 1.476 0.858 1.650 0.123 RESID 78 (G): 1.778 ----- -1.011 0.543 ----- 1.077 RESID 79 (F): -0.128 1.349 4.046 0.092 3.426 0.802 RESID 80 (F): 2.727 0.241 1.021 0.627 1.591 0.375 RESID 81 (S): 0.710 -0.567 -0.540 1.551 1.178 0.078 RESID 82 (S): -3.147 0.087 0.058 0.356 1.600 -0.501 RESID 83 (G): 8.406 ----- 1.946 1.427 ----- 1.528 RESID 84 (E): -0.318 -0.140 2.095 3.649 2.422 -0.419 RESID 85 (M): 1.063 -0.189 1.375 -0.591 0.544 1.109 RESID 86 (M): 0.312 -0.190 1.034 2.851 1.306 0.212 RESID 87 (K): 2.372 0.739 -1.228 0.725 0.638 0.010 RESID 88 (P): ----- 0.126 2.346 1.488 1.104 ----- RESID 89 (F): -3.674 -0.515 0.154 1.103 2.604 -0.825 RESID 90 (E): 0.263 0.083 0.510 2.527 1.762 -0.529 RESID 91 (D): -0.497 -0.125 1.952 0.946 0.253 1.091 RESID 92 (A): 0.118 -0.073 1.499 1.255 1.567 -0.111 RESID 93 (V): -0.282 -0.108 0.700 1.952 0.940 0.480 RESID 94 (R): -0.682 -0.321 0.380 2.102 1.204 0.161 RESID 95 (A): -2.535 0.061 0.875 0.112 1.262 -0.423 RESID 96 (L): 5.046 -0.139 3.185 2.449 1.425 0.123 RESID 97 (K): 0.901 0.061 2.059 1.199 0.121 -0.219 RESID 98 (I): -3.564 -0.617 1.486 2.828 1.146 -0.231 RESID 99 (G): 1.754 ----- 0.261 1.685 ----- 0.431 RESID 100 (D): 0.275 -0.162 0.237 1.140 0.421 -0.543 RESID 101 (I): -1.241 0.653 2.692 0.241 0.439 -0.227 RESID 102 (S): 2.099 -0.261 -0.942 2.538 1.234 0.686 RESID 103 (P): ----- 0.298 -0.266 0.647 0.829 ----- RESID 104 (I): 1.325 0.220 1.522 3.205 1.075 -0.037 RESID 105 (V): 2.197 -0.040 0.284 0.739 3.897 0.421 RESID 106 (Q): 0.187 0.831 0.837 -0.722 2.401 -0.052 RESID 107 (T): -1.935 0.367 3.021 1.388 3.078 0.391 RESID 108 (D): -1.006 0.203 2.050 0.562 1.044 0.075 RESID 109 (S): 1.533 0.282 2.887 2.831 1.011 0.556 RESID 110 (G): 4.051 ----- -2.809 1.540 ----- 0.107 RESID 111 (L): 1.068 0.299 0.357 0.161 1.317 -0.454 RESID 112 (H): -3.484 0.255 4.330 0.740 0.440 0.507 RESID 113 (I): -6.147 -0.418 2.396 4.380 2.115 -0.294 RESID 114 (I): 2.099 -0.446 -0.535 2.022 1.496 -0.456 RESID 115 (K): 3.683 -0.138 2.196 0.187 0.268 -0.014 RESID 116 (R): 2.677 0.157 0.035 1.720 0.806 -0.622 RESID 117 (L): 2.344 0.040 1.100 1.719 1.426 -0.522 DATA CS_STAT_INFO N RMS: 3.992 ppm Count: 109 Average Difference: -1.458 +/- 3.734 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 103 Average Difference: 0.011 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.715 ppm Count: 112 Average Difference: -1.169 +/- 1.261 ppm DATA CS_STAT_INFO CA RMS: 1.799 ppm Count: 113 Average Difference: -1.381 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.646 ppm Count: 102 Average Difference: -1.167 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 109 Average Difference: -0.115 +/- 0.579 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (S): N 117.478 117.478 116.502 0.976 RESID 5 (S): HA 4.393 4.393 4.302 0.091 RESID 5 (S): C 175.466 175.466 174.720 0.746 RESID 5 (S): CA 59.622 59.622 59.644 -0.022 RESID 5 (S): CB 64.896 64.896 63.212 1.683 RESID 5 (S): H 8.317 8.317 8.129 0.188 RESID 6 (E): N 123.783 123.783 120.816 2.967 RESID 6 (E): HA 4.278 4.278 4.380 -0.102 RESID 6 (E): C 177.189 177.189 175.237 1.952 RESID 6 (E): CA 57.791 57.791 55.417 2.374 RESID 6 (E): CB 31.568 31.568 30.495 1.073 RESID 6 (E): H 8.359 8.359 7.718 0.641 RESID 7 (K): N 122.875 122.875 116.986 5.889 RESID 7 (K): HA 4.514 4.514 4.079 0.435 RESID 7 (K): C 176.557 176.557 174.866 1.691 RESID 7 (K): CA 56.826 56.826 56.903 -0.077 RESID 7 (K): CB 35.393 35.393 31.340 4.053 RESID 7 (K): H 8.193 8.193 8.257 -0.064 RESID 8 (L): N 123.258 123.258 122.555 0.703 RESID 8 (L): HA 4.394 4.394 4.558 -0.164 RESID 8 (L): C 175.699 175.699 173.859 1.840 RESID 8 (L): CA 54.542 54.542 53.476 1.066 RESID 8 (L): CB 46.512 46.512 46.577 -0.065 RESID 8 (L): H 8.265 8.265 8.598 -0.333 RESID 9 (R): N 117.197 117.197 119.410 -2.213 RESID 9 (R): HA 4.604 4.604 4.926 -0.322 RESID 9 (R): C 175.633 175.633 173.636 1.997 RESID 9 (R): CA 57.175 57.175 55.525 1.650 RESID 9 (R): CB 35.420 35.420 33.514 1.906 RESID 9 (R): H 7.759 7.759 8.948 -1.189 RESID 10 (A): N 126.954 126.954 126.429 0.525 RESID 10 (A): HA 5.140 5.140 5.126 0.014 RESID 10 (A): C 174.004 174.004 174.720 -0.716 RESID 10 (A): CA 51.867 51.867 51.366 0.501 RESID 10 (A): CB 25.007 25.007 23.483 1.524 RESID 10 (A): H 7.637 7.637 8.616 -0.979 RESID 11 (A): N 122.081 122.081 121.891 0.190 RESID 11 (A): HA 5.790 5.790 4.687 1.103 RESID 11 (A): C 177.446 177.446 174.705 2.741 RESID 11 (A): CA 50.276 50.276 49.733 0.543 RESID 11 (A): CB 23.621 23.621 20.631 2.990 RESID 11 (A): H 8.991 8.991 8.899 0.092 RESID 12 (H): N 118.002 118.002 118.602 -0.600 RESID 12 (H): HA 6.129 6.129 5.756 0.373 RESID 12 (H): C 172.689 172.689 173.106 -0.417 RESID 12 (H): CA 55.096 55.096 53.542 1.554 RESID 12 (H): CB 38.732 38.732 33.560 5.172 RESID 12 (H): H 9.489 9.489 7.976 1.513 RESID 13 (L): N 126.276 126.276 121.242 5.034 RESID 13 (L): HA 3.906 3.906 4.913 -1.007 RESID 13 (L): C 174.163 174.163 174.087 0.076 RESID 13 (L): CA 56.703 56.703 53.531 3.172 RESID 13 (L): CB 45.567 45.567 46.262 -0.695 RESID 13 (L): H 8.866 8.866 9.215 -0.349 RESID 14 (L): N 127.134 127.134 126.935 0.199 RESID 14 (L): HA 4.738 4.738 5.156 -0.418 RESID 14 (L): C 175.626 175.626 174.797 0.829 RESID 14 (L): CA 53.603 53.603 52.671 0.932 RESID 14 (L): CB 45.695 45.695 45.349 0.346 RESID 14 (L): H 7.762 7.762 8.366 -0.604 RESID 15 (V): N 129.450 129.450 128.073 1.377 RESID 15 (V): HA 4.410 4.410 4.570 -0.160 RESID 15 (V): C 177.055 177.055 174.702 2.353 RESID 15 (V): CA 62.841 62.841 61.513 1.329 RESID 15 (V): CB 34.389 34.389 34.277 0.112 RESID 15 (V): H 9.667 9.667 8.927 0.740 RESID 16 (K): N 127.188 127.188 128.138 -0.950 RESID 16 (K): HA 4.482 4.482 4.450 0.032 RESID 16 (K): C 176.034 176.034 175.375 0.659 RESID 16 (K): CA 58.166 58.166 55.165 3.001 RESID 16 (K): CB 37.794 37.794 33.144 4.651 RESID 16 (K): H 9.138 9.138 9.683 -0.545 RESID 17 (F): N 117.138 117.138 121.639 -4.501 RESID 17 (F): HA 5.254 5.254 5.080 0.174 RESID 17 (F): C 176.588 176.588 176.768 -0.180 RESID 17 (F): CA 57.588 57.588 55.295 2.293 RESID 17 (F): CB 40.359 40.359 39.735 0.624 RESID 17 (F): H 8.617 8.617 7.807 0.810 RESID 18 (S): N 120.047 120.047 116.437 3.610 RESID 18 (S): HA 4.019 4.019 4.177 -0.158 RESID 18 (S): C 180.099 180.099 176.121 3.978 RESID 18 (S): CA 62.865 62.865 61.955 0.910 RESID 18 (S): CB 64.300 64.300 63.303 0.997 RESID 18 (S): H 9.437 9.437 9.137 0.300 RESID 19 (G): C 175.458 175.458 174.422 1.036 RESID 19 (G): CA 45.782 45.782 44.752 1.030 RESID 20 (S): N 120.550 120.550 114.963 5.587 RESID 20 (S): HA 3.839 3.839 4.058 -0.219 RESID 20 (S): C 174.702 174.702 175.086 -0.384 RESID 20 (S): CA 62.099 62.099 57.911 4.188 RESID 20 (S): CB 65.081 65.081 64.475 0.606 RESID 20 (S): H 7.236 7.236 7.505 -0.269 RESID 21 (R): N 123.998 123.998 118.976 5.022 RESID 21 (R): HA 4.063 4.063 4.170 -0.107 RESID 21 (R): C 177.005 177.005 175.619 1.386 RESID 21 (R): CA 59.595 59.595 57.267 2.328 RESID 21 (R): CB 30.106 30.106 30.544 -0.438 RESID 21 (R): H 8.544 8.544 8.188 0.356 RESID 22 (N): N 116.403 116.403 115.228 1.175 RESID 22 (N): HA 5.264 5.264 4.970 0.294 RESID 22 (N): CA 50.820 50.820 50.701 0.119 RESID 22 (N): CB 40.496 40.496 39.291 1.205 RESID 22 (N): H 8.412 8.412 7.898 0.514 RESID 23 (P): HA 4.338 4.338 4.677 -0.339 RESID 23 (P): C 176.381 176.381 175.327 1.054 RESID 23 (P): CA 64.564 64.564 62.431 2.133 RESID 23 (P): CB 29.310 29.310 29.915 -0.605 RESID 24 (V): N 126.905 126.905 117.615 9.290 RESID 24 (V): HA 4.348 4.348 4.501 -0.153 RESID 24 (V): C 176.393 176.393 173.558 2.835 RESID 24 (V): CA 62.839 62.839 59.822 3.017 RESID 24 (V): CB 35.986 35.986 35.358 0.628 RESID 24 (V): H 8.810 8.810 7.581 1.229 RESID 25 (S): N 121.164 121.164 117.950 3.214 RESID 25 (S): HA 4.296 4.296 5.028 -0.732 RESID 25 (S): C 178.264 178.264 175.087 3.177 RESID 25 (S): CA 59.682 59.682 55.749 3.933 RESID 25 (S): CB 64.553 64.553 65.474 -0.921 RESID 25 (S): H 8.657 8.657 8.036 0.621 RESID 26 (R): N 129.578 129.578 125.309 4.269 RESID 26 (R): HA 4.344 4.344 4.105 0.239 RESID 26 (R): C 176.541 176.541 177.546 -1.005 RESID 26 (R): CA 57.260 57.260 56.172 1.088 RESID 26 (R): CB 29.882 29.882 29.589 0.293 RESID 26 (R): H 8.837 8.837 9.473 -0.636 RESID 27 (R): N 119.514 119.514 116.977 2.537 RESID 27 (R): HA 3.790 3.790 4.235 -0.445 RESID 27 (R): C 177.905 177.905 177.702 0.203 RESID 27 (R): CA 58.816 58.816 58.332 0.484 RESID 27 (R): CB 33.064 33.064 30.742 2.322 RESID 27 (R): H 7.439 7.439 7.795 -0.356 RESID 28 (T): N 127.221 127.221 107.235 19.986 RESID 28 (T): HA 4.258 4.258 4.533 -0.275 RESID 28 (T): C 177.078 177.078 176.149 0.929 RESID 28 (T): CA 62.291 62.291 62.068 0.223 RESID 28 (T): CB 71.224 71.224 71.630 -0.406 RESID 28 (T): H 7.088 7.088 7.569 -0.481 RESID 29 (G): N 110.483 110.483 112.284 -1.801 RESID 29 (G): C 174.471 174.471 173.563 0.908 RESID 29 (G): CA 46.469 46.469 45.750 0.719 RESID 29 (G): H 7.678 7.678 8.745 -1.067 RESID 30 (D): N 120.302 120.302 119.334 0.968 RESID 30 (D): HA 4.763 4.763 4.824 -0.061 RESID 30 (D): C 177.147 177.147 174.817 2.330 RESID 30 (D): CA 54.763 54.763 54.203 0.560 RESID 30 (D): CB 42.950 42.950 42.220 0.730 RESID 30 (D): H 8.128 8.128 8.208 -0.080 RESID 31 (S): N 113.726 113.726 112.654 1.072 RESID 31 (S): HA 4.629 4.629 4.971 -0.342 RESID 31 (S): C 178.127 178.127 173.292 4.835 RESID 31 (S): CA 58.869 58.869 57.513 1.356 RESID 31 (S): CB 64.796 64.796 66.795 -1.999 RESID 31 (S): H 8.633 8.633 7.457 1.176 RESID 32 (T): N 120.655 120.655 115.958 4.697 RESID 32 (T): HA 4.589 4.589 4.671 -0.083 RESID 32 (T): C 176.368 176.368 173.744 2.624 RESID 32 (T): CA 62.892 62.892 62.607 0.285 RESID 32 (T): CB 69.624 69.624 68.982 0.642 RESID 32 (T): H 8.397 8.397 8.462 -0.065 RESID 33 (A): N 124.923 124.923 124.571 0.352 RESID 33 (A): HA 3.795 3.795 4.356 -0.561 RESID 33 (A): C 177.708 177.708 177.457 0.251 RESID 33 (A): CA 55.828 55.828 52.970 2.858 RESID 33 (A): CB 19.849 19.849 18.513 1.336 RESID 33 (A): H 8.251 8.251 8.411 -0.160 RESID 34 (D): N 114.016 114.016 117.591 -3.575 RESID 34 (D): HA 4.731 4.731 4.576 0.155 RESID 34 (D): C 176.973 176.973 175.489 1.484 RESID 34 (D): CA 54.581 54.581 54.290 0.291 RESID 34 (D): CB 41.900 41.900 41.290 0.610 RESID 34 (D): H 8.398 8.398 8.113 0.285 RESID 35 (V): N 123.637 123.637 120.800 2.837 RESID 35 (V): HA 4.260 4.260 4.441 -0.181 RESID 35 (V): C 177.725 177.725 174.789 2.936 RESID 35 (V): CA 63.492 63.492 60.544 2.948 RESID 35 (V): CB 33.757 33.757 33.342 0.415 RESID 35 (V): H 7.323 7.323 7.372 -0.049 RESID 36 (T): N 121.552 121.552 118.760 2.792 RESID 36 (T): HA 4.642 4.642 4.777 -0.135 RESID 36 (T): C 176.268 176.268 175.094 1.174 RESID 36 (T): CA 62.597 62.597 59.522 3.075 RESID 36 (T): CB 72.388 72.388 70.735 1.653 RESID 36 (T): H 9.078 9.078 8.287 0.791 RESID 37 (Y): N 122.486 122.486 119.435 3.051 RESID 37 (Y): HA 3.434 3.434 3.583 -0.149 RESID 37 (Y): C 177.216 177.216 177.223 -0.007 RESID 37 (Y): CA 63.041 63.041 60.590 2.451 RESID 37 (Y): CB 39.494 39.494 36.241 3.253 RESID 37 (Y): H 9.247 9.247 8.632 0.615 RESID 38 (E): N 116.626 116.626 119.761 -3.135 RESID 38 (E): HA 3.679 3.679 3.626 0.053 RESID 38 (E): C 180.453 180.453 178.950 1.503 RESID 38 (E): CA 61.445 61.445 59.535 1.909 RESID 38 (E): CB 30.159 30.159 28.771 1.388 RESID 38 (E): H 8.782 8.782 7.820 0.962 RESID 39 (D): N 120.670 120.670 120.158 0.512 RESID 39 (D): HA 4.372 4.372 4.281 0.091 RESID 39 (D): C 180.015 180.015 178.506 1.509 RESID 39 (D): CA 58.219 58.219 57.310 0.909 RESID 39 (D): CB 41.234 41.234 40.516 0.718 RESID 39 (D): H 7.916 7.916 7.892 0.024 RESID 40 (A): N 126.126 126.126 122.794 3.332 RESID 40 (A): HA 3.840 3.840 4.134 -0.294 RESID 40 (A): C 179.923 179.923 179.395 0.528 RESID 40 (A): CA 56.345 56.345 55.045 1.300 RESID 40 (A): CB 19.853 19.853 18.814 1.039 RESID 40 (A): H 8.318 8.318 8.253 0.065 RESID 41 (I): N 118.850 118.850 119.507 -0.657 RESID 41 (I): HA 3.468 3.468 3.569 -0.101 RESID 41 (I): C 179.106 179.106 177.809 1.297 RESID 41 (I): CA 64.379 64.379 65.229 -0.850 RESID 41 (I): CB 37.291 37.291 37.839 -0.548 RESID 41 (I): H 8.151 8.151 8.396 -0.245 RESID 42 (K): N 120.585 120.585 119.376 1.209 RESID 42 (K): HA 3.984 3.984 3.861 0.123 RESID 42 (K): C 180.883 180.883 178.309 2.574 RESID 42 (K): CA 60.885 60.885 59.998 0.887 RESID 42 (K): CB 33.541 33.541 32.087 1.454 RESID 42 (K): H 7.519 7.519 8.311 -0.792 RESID 43 (E): N 121.167 121.167 120.059 1.108 RESID 43 (E): HA 4.316 4.316 3.952 0.364 RESID 43 (E): C 179.969 179.969 178.819 1.150 RESID 43 (E): CA 60.006 60.006 59.195 0.811 RESID 43 (E): CB 30.741 30.741 29.359 1.382 RESID 43 (E): H 7.911 7.911 7.633 0.278 RESID 44 (L): N 121.081 121.081 120.967 0.114 RESID 44 (L): HA 4.191 4.191 4.251 -0.060 RESID 44 (L): C 180.778 180.778 179.747 1.031 RESID 44 (L): CA 58.933 58.933 58.399 0.534 RESID 44 (L): CB 42.885 42.885 41.561 1.324 RESID 44 (L): H 8.424 8.424 8.272 0.152 RESID 45 (Q): N 121.129 121.129 119.251 1.878 RESID 45 (Q): HA 4.029 4.029 4.115 -0.086 RESID 45 (Q): C 179.911 179.911 178.822 1.089 RESID 45 (Q): CA 60.359 60.359 58.469 1.890 RESID 45 (Q): CB 29.022 29.022 28.268 0.754 RESID 45 (Q): H 8.971 8.971 8.450 0.520 RESID 46 (K): N 121.830 121.830 120.703 1.127 RESID 46 (K): HA 4.007 4.007 3.979 0.028 RESID 46 (K): C 180.898 180.898 178.735 2.163 RESID 46 (K): CA 60.644 60.644 59.610 1.034 RESID 46 (K): CB 32.464 32.464 32.178 0.286 RESID 46 (K): H 7.769 7.769 7.407 0.362 RESID 47 (W): N 119.737 119.737 121.309 -1.572 RESID 47 (W): HA 3.956 3.956 4.154 -0.198 RESID 47 (W): C 179.173 179.173 178.268 0.905 RESID 47 (W): CA 63.046 63.046 60.344 2.702 RESID 47 (W): CB 29.615 29.615 29.558 0.057 RESID 47 (W): H 8.002 8.002 8.418 -0.416 RESID 48 (S): N 114.940 114.940 113.153 1.787 RESID 48 (S): HA 4.072 4.072 4.040 0.032 RESID 48 (S): C 178.249 178.249 176.801 1.448 RESID 48 (S): CA 63.707 63.707 61.895 1.812 RESID 48 (S): H 8.901 8.901 8.687 0.214 RESID 49 (Q): N 121.411 121.411 122.814 -1.403 RESID 49 (Q): HA 4.197 4.197 4.080 0.117 RESID 49 (Q): C 179.809 179.809 178.042 1.767 RESID 49 (Q): CA 59.859 59.859 58.942 0.917 RESID 49 (Q): CB 29.193 29.193 28.709 0.484 RESID 49 (Q): H 7.950 7.950 7.552 0.398 RESID 50 (R): N 121.809 121.809 120.204 1.605 RESID 50 (R): HA 4.051 4.051 4.122 -0.071 RESID 50 (R): C 179.464 179.464 179.316 0.148 RESID 50 (R): CA 61.047 61.047 59.693 1.354 RESID 50 (R): CB 31.993 31.993 30.450 1.543 RESID 50 (R): H 7.834 7.834 8.335 -0.501 RESID 51 (I): N 120.569 120.569 118.337 2.232 RESID 51 (I): HA 4.488 4.488 4.246 0.242 RESID 51 (I): C 181.848 181.848 178.192 3.656 RESID 51 (I): CA 64.563 64.563 64.607 -0.044 RESID 51 (I): CB 40.693 40.693 37.952 2.741 RESID 51 (I): H 8.127 8.127 8.700 -0.573 RESID 52 (A): N 124.538 124.538 121.597 2.941 RESID 52 (A): HA 4.209 4.209 4.138 0.071 RESID 52 (A): C 181.120 181.120 178.545 2.575 RESID 52 (A): CA 56.419 56.419 54.159 2.260 RESID 52 (A): CB 19.416 19.416 19.068 0.348 RESID 52 (A): H 8.526 8.526 7.587 0.939 RESID 53 (S): N 111.097 111.097 114.103 -3.006 RESID 53 (S): HA 4.428 4.428 4.265 0.163 RESID 53 (S): C 176.608 176.608 176.292 0.316 RESID 53 (S): CA 60.248 60.248 59.902 0.346 RESID 53 (S): CB 65.098 65.098 64.684 0.414 RESID 53 (S): H 8.124 8.124 8.174 -0.050 RESID 54 (G): N 110.581 110.581 108.532 2.049 RESID 54 (G): C 175.699 175.699 174.733 0.966 RESID 54 (G): CA 46.431 46.431 44.793 1.638 RESID 54 (G): H 7.904 7.904 8.347 -0.443 RESID 55 (E): N 122.231 122.231 120.689 1.542 RESID 55 (E): HA 4.003 4.003 4.122 -0.119 RESID 55 (E): C 177.647 177.647 176.689 0.958 RESID 55 (E): CA 60.088 60.088 59.010 1.078 RESID 55 (E): CB 31.623 31.623 30.273 1.351 RESID 55 (E): H 8.204 8.204 7.909 0.295 RESID 56 (V): N 111.615 111.615 111.198 0.417 RESID 56 (V): HA 4.579 4.579 4.588 -0.009 RESID 56 (V): C 175.225 175.225 174.330 0.895 RESID 56 (V): CA 59.684 59.684 59.920 -0.236 RESID 56 (V): CB 36.533 36.533 35.820 0.713 RESID 56 (V): H 7.274 7.274 7.468 -0.194 RESID 57 (S): N 119.532 119.532 113.496 6.036 RESID 57 (S): HA 4.692 4.692 4.803 -0.111 RESID 57 (S): C 176.092 176.092 175.362 0.730 RESID 57 (S): CA 58.189 58.189 56.300 1.889 RESID 57 (S): CB 66.447 66.447 65.438 1.009 RESID 57 (S): H 8.637 8.637 8.195 0.442 RESID 58 (F): N 123.609 123.609 123.150 0.459 RESID 58 (F): HA 3.654 3.654 4.144 -0.490 RESID 58 (F): C 177.469 177.469 176.714 0.755 RESID 58 (F): CA 63.857 63.857 61.176 2.681 RESID 58 (F): CB 40.966 40.966 38.603 2.363 RESID 58 (F): H 9.326 9.326 9.128 0.198 RESID 59 (E): N 116.994 116.994 119.167 -2.173 RESID 59 (E): HA 4.205 4.205 4.277 -0.072 RESID 59 (E): C 180.852 180.852 179.422 1.430 RESID 59 (E): CA 61.367 61.367 60.251 1.116 RESID 59 (E): CB 29.830 29.830 28.912 0.918 RESID 59 (E): H 9.464 9.464 8.922 0.542 RESID 60 (E): N 122.452 122.452 119.005 3.447 RESID 60 (E): HA 4.023 4.023 4.005 0.018 RESID 60 (E): C 179.899 179.899 178.708 1.191 RESID 60 (E): CA 60.013 60.013 59.014 0.999 RESID 60 (E): CB 31.185 31.185 29.184 2.001 RESID 60 (E): H 7.978 7.978 7.584 0.394 RESID 61 (A): N 123.053 123.053 121.918 1.135 RESID 61 (A): HA 3.581 3.581 3.121 0.460 RESID 61 (A): C 179.854 179.854 178.945 0.909 RESID 61 (A): CA 55.881 55.881 54.569 1.312 RESID 61 (A): CB 20.060 20.060 17.518 2.542 RESID 61 (A): H 8.157 8.157 7.425 0.732 RESID 62 (A): N 120.029 120.029 120.732 -0.703 RESID 62 (A): HA 3.552 3.552 3.947 -0.395 RESID 62 (A): C 181.080 181.080 180.111 0.969 RESID 62 (A): CA 56.418 56.418 55.046 1.372 RESID 62 (A): CB 18.042 18.042 18.468 -0.426 RESID 62 (A): H 8.540 8.540 8.654 -0.114 RESID 63 (S): N 113.010 113.010 112.375 0.635 RESID 63 (S): HA 4.766 4.766 4.413 0.353 RESID 63 (S): C 176.299 176.299 175.804 0.495 RESID 63 (S): CA 62.414 62.414 61.423 0.991 RESID 63 (S): CB 64.687 64.687 63.397 1.290 RESID 63 (S): H 8.013 8.013 7.827 0.186 RESID 64 (Q): N 115.830 115.830 117.056 -1.226 RESID 64 (Q): HA 4.130 4.130 4.296 -0.166 RESID 64 (Q): C 178.579 178.579 177.212 1.367 RESID 64 (Q): CA 58.366 58.366 57.797 0.569 RESID 64 (Q): CB 31.376 31.376 29.457 1.919 RESID 64 (Q): H 7.496 7.496 7.480 0.016 RESID 65 (R): N 115.716 115.716 116.989 -1.273 RESID 65 (R): HA 4.461 4.461 4.489 -0.028 RESID 65 (R): C 176.601 176.601 176.879 -0.278 RESID 65 (R): CA 52.631 52.631 55.057 -2.426 RESID 65 (R): CB 32.656 32.656 30.922 1.734 RESID 65 (R): H 7.693 7.693 8.352 -0.659 RESID 66 (S): N 114.680 114.680 116.299 -1.619 RESID 66 (S): HA 4.222 4.222 4.557 -0.335 RESID 66 (S): C 177.034 177.034 175.146 1.888 RESID 66 (S): CA 59.677 59.677 59.510 0.167 RESID 66 (S): CB 65.786 65.786 63.382 2.404 RESID 66 (S): H 8.528 8.528 7.794 0.734 RESID 67 (D): N 123.612 123.612 126.713 -3.101 RESID 67 (D): HA 4.899 4.899 4.482 0.417 RESID 67 (D): C 176.674 176.674 176.184 0.490 RESID 67 (D): CA 55.991 55.991 55.893 0.098 RESID 67 (D): CB 43.657 43.657 40.763 2.894 RESID 67 (D): H 9.645 9.645 8.754 0.891 RESID 68 (C): N 124.716 124.716 118.647 6.069 RESID 68 (C): HA 4.445 4.445 4.670 -0.225 RESID 68 (C): C 177.747 177.747 176.759 0.988 RESID 68 (C): CA 60.118 60.118 58.683 1.435 RESID 68 (C): CB 30.459 30.459 29.837 0.622 RESID 68 (C): H 7.903 7.903 7.391 0.512 RESID 69 (G): N 118.503 118.503 112.403 6.100 RESID 69 (G): C 175.872 175.872 175.543 0.329 RESID 69 (G): CA 48.942 48.942 47.846 1.096 RESID 69 (G): H 8.811 8.811 9.115 -0.304 RESID 70 (S): N 120.316 120.316 117.449 2.867 RESID 70 (S): HA 4.245 4.245 4.023 0.222 RESID 70 (S): C 178.404 178.404 176.038 2.366 RESID 70 (S): CA 61.611 61.611 60.502 1.109 RESID 70 (S): CB 64.297 64.297 62.569 1.728 RESID 70 (S): H 9.556 9.556 8.043 1.513 RESID 71 (Y): N 129.376 129.376 121.725 7.651 RESID 71 (Y): HA 4.031 4.031 4.358 -0.327 RESID 71 (Y): C 177.613 177.613 177.513 0.100 RESID 71 (Y): CA 62.392 62.392 59.450 2.942 RESID 71 (Y): CB 36.797 36.797 36.929 -0.132 RESID 71 (Y): H 8.584 8.584 8.469 0.115 RESID 72 (A): N 122.673 122.673 120.636 2.037 RESID 72 (A): HA 3.645 3.645 3.972 -0.327 RESID 72 (A): C 179.011 179.011 178.185 0.826 RESID 72 (A): CA 54.290 54.290 53.465 0.826 RESID 72 (A): CB 19.121 19.121 17.960 1.161 RESID 72 (A): H 5.645 5.645 7.172 -1.527 RESID 73 (S): N 114.496 114.496 113.238 1.258 RESID 73 (S): HA 4.782 4.782 4.399 0.383 RESID 73 (S): C 177.320 177.320 175.135 2.185 RESID 73 (S): CA 57.287 57.287 58.265 -0.978 RESID 73 (S): CB 64.538 64.538 63.938 0.600 RESID 73 (S): H 7.654 7.654 7.499 0.155 RESID 74 (G): N 112.182 112.182 109.771 2.411 RESID 74 (G): C 174.379 174.379 174.012 0.367 RESID 74 (G): CA 48.434 48.434 44.900 3.534 RESID 74 (G): H 7.933 7.933 7.650 0.283 RESID 75 (G): N 126.463 126.463 108.089 18.374 RESID 75 (G): C 175.121 175.121 171.903 3.218 RESID 75 (G): CA 46.072 46.072 45.302 0.770 RESID 75 (G): H 7.994 7.994 8.487 -0.493 RESID 76 (D): N 118.815 118.815 120.370 -1.555 RESID 76 (D): HA 4.414 4.414 4.502 -0.088 RESID 76 (D): C 177.362 177.362 174.319 3.043 RESID 76 (D): CA 56.123 56.123 53.425 2.698 RESID 76 (D): CB 42.451 42.451 43.257 -0.806 RESID 76 (D): H 6.956 6.956 7.584 -0.628 RESID 77 (L): N 128.720 128.720 122.628 6.092 RESID 77 (L): HA 4.355 4.355 4.459 -0.104 RESID 77 (L): C 179.412 179.412 177.335 2.077 RESID 77 (L): CA 56.134 56.134 53.523 2.611 RESID 77 (L): CB 44.842 44.842 43.324 1.518 RESID 77 (L): H 8.694 8.694 8.106 0.588 RESID 78 (G): N 109.695 109.695 107.807 1.888 RESID 78 (G): C 173.473 173.473 174.918 -1.445 RESID 78 (G): CA 45.346 45.346 45.222 0.124 RESID 78 (G): H 8.682 8.682 7.776 0.906 RESID 79 (F): N 115.646 115.646 115.114 0.532 RESID 79 (F): HA 5.219 5.219 4.442 0.777 RESID 79 (F): C 178.904 178.904 175.314 3.590 RESID 79 (F): CA 59.456 59.456 59.673 -0.217 RESID 79 (F): CB 41.817 41.817 38.129 3.688 RESID 79 (F): H 8.203 8.203 7.628 0.575 RESID 80 (F): N 119.508 119.508 117.601 1.907 RESID 80 (F): HA 5.137 5.137 5.076 0.061 RESID 80 (F): C 174.331 174.331 173.855 0.476 RESID 80 (F): CA 56.896 56.896 56.178 0.718 RESID 80 (F): CB 42.463 42.463 41.180 1.283 RESID 80 (F): H 9.112 9.112 9.040 0.072 RESID 81 (S): N 116.578 116.578 115.490 1.088 RESID 81 (S): HA 4.957 4.957 4.609 0.348 RESID 81 (S): C 176.191 176.191 175.486 0.705 RESID 81 (S): CA 58.065 58.065 58.326 -0.261 RESID 81 (S): CB 66.514 66.514 64.092 2.422 RESID 81 (S): H 8.930 8.930 9.163 -0.233 RESID 82 (S): N 118.715 118.715 116.258 2.457 RESID 82 (S): HA 4.420 4.420 4.199 0.221 RESID 82 (S): C 176.946 176.946 175.431 1.515 RESID 82 (S): CA 60.988 60.988 60.123 0.865 RESID 82 (S): CB 64.242 64.242 62.956 1.286 RESID 82 (S): H 8.751 8.751 8.494 0.257 RESID 83 (G): N 117.069 117.069 108.682 8.387 RESID 83 (G): C 175.628 175.628 173.436 2.192 RESID 83 (G): CA 46.632 46.632 44.737 1.895 RESID 83 (G): H 10.009 10.009 8.191 1.818 RESID 84 (E): N 120.322 120.322 123.323 -3.001 RESID 84 (E): HA 4.231 4.231 4.481 -0.250 RESID 84 (E): C 178.456 178.456 175.990 2.466 RESID 84 (E): CA 59.727 59.727 56.417 3.310 RESID 84 (E): CB 32.721 32.721 30.592 2.129 RESID 84 (E): H 7.812 7.812 8.649 -0.837 RESID 85 (M): N 117.156 117.156 115.744 1.412 RESID 85 (M): HA 4.569 4.569 4.620 -0.051 RESID 85 (M): C 176.991 176.991 175.222 1.769 RESID 85 (M): CA 53.174 53.174 53.743 -0.569 RESID 85 (M): CB 34.386 34.386 33.823 0.563 RESID 85 (M): H 8.601 8.601 7.500 1.101 RESID 86 (M): N 119.413 119.413 119.887 -0.474 RESID 86 (M): HA 4.273 4.273 4.380 -0.107 RESID 86 (M): C 178.979 178.979 177.704 1.275 RESID 86 (M): CA 58.320 58.320 55.524 2.796 RESID 86 (M): CB 34.339 34.339 32.999 1.340 RESID 86 (M): H 8.413 8.413 8.073 0.340 RESID 87 (K): N 126.834 126.834 124.516 2.318 RESID 87 (K): HA 4.740 4.740 4.204 0.536 RESID 87 (K): C 175.267 175.267 177.001 -1.734 RESID 87 (K): CA 62.461 62.461 60.536 1.925 RESID 87 (K): CB 31.435 31.435 29.960 1.475 RESID 87 (K): H 9.099 9.099 9.045 0.054 RESID 88 (P): HA 4.465 4.465 4.380 0.085 RESID 88 (P): C 180.671 180.671 178.096 2.575 RESID 88 (P): CA 66.743 66.743 65.103 1.640 RESID 88 (P): CB 32.256 32.256 31.276 0.981 RESID 89 (F): N 116.583 116.583 119.876 -3.293 RESID 89 (F): HA 3.647 3.647 4.156 -0.509 RESID 89 (F): C 177.086 177.086 177.066 0.020 RESID 89 (F): CA 61.484 61.484 60.839 0.645 RESID 89 (F): CB 41.510 41.510 39.169 2.341 RESID 89 (F): H 7.102 7.102 7.794 -0.692 RESID 90 (E): N 120.506 120.506 119.068 1.438 RESID 90 (E): HA 3.724 3.724 3.980 -0.256 RESID 90 (E): C 179.102 179.102 178.456 0.646 RESID 90 (E): CA 61.857 61.857 59.921 1.936 RESID 90 (E): CB 30.784 30.784 29.366 1.418 RESID 90 (E): H 8.126 8.126 9.046 -0.920 RESID 91 (D): N 118.355 118.355 119.228 -0.873 RESID 91 (D): HA 4.235 4.235 4.408 -0.173 RESID 91 (D): C 180.067 180.067 178.061 2.006 RESID 91 (D): CA 58.304 58.304 57.355 0.949 RESID 91 (D): CB 41.026 41.026 40.716 0.310 RESID 91 (D): H 9.121 9.121 7.896 1.225 RESID 92 (A): N 121.718 121.718 121.168 0.550 RESID 92 (A): HA 4.072 4.072 4.104 -0.032 RESID 92 (A): C 181.131 181.131 179.344 1.787 RESID 92 (A): CA 55.845 55.845 55.025 0.820 RESID 92 (A): CB 20.099 20.099 18.261 1.838 RESID 92 (A): H 7.154 7.154 7.500 -0.346 RESID 93 (V): N 117.315 117.315 118.387 -1.072 RESID 93 (V): HA 3.415 3.415 3.662 -0.247 RESID 93 (V): C 178.908 178.908 177.873 1.035 RESID 93 (V): CA 67.754 67.754 66.254 1.500 RESID 93 (V): CB 32.349 32.349 31.631 0.718 RESID 93 (V): H 7.797 7.797 7.049 0.748 RESID 94 (R): N 116.826 116.826 119.618 -2.792 RESID 94 (R): HA 3.854 3.854 4.211 -0.357 RESID 94 (R): C 177.858 177.858 178.048 -0.190 RESID 94 (R): CA 60.466 60.466 58.513 1.953 RESID 94 (R): CB 31.088 31.088 29.393 1.695 RESID 94 (R): H 8.154 8.154 7.963 0.191 RESID 95 (A): N 118.849 118.849 122.972 -4.123 RESID 95 (A): HA 4.293 4.293 4.175 0.118 RESID 95 (A): C 178.452 178.452 177.585 0.867 RESID 95 (A): CA 53.477 53.477 54.215 -0.738 RESID 95 (A): CB 20.147 20.147 19.048 1.099 RESID 95 (A): H 7.067 7.067 7.651 -0.584 RESID 96 (L): N 120.871 120.871 113.649 7.222 RESID 96 (L): HA 4.514 4.514 4.693 -0.179 RESID 96 (L): C 179.045 179.045 175.445 3.600 RESID 96 (L): CA 55.163 55.163 53.057 2.106 RESID 96 (L): CB 44.932 44.932 44.231 0.701 RESID 96 (L): H 7.396 7.396 7.403 -0.007 RESID 97 (K): N 121.289 121.289 117.381 3.908 RESID 97 (K): HA 4.408 4.408 4.427 -0.019 RESID 97 (K): C 178.629 178.629 176.738 1.891 RESID 97 (K): CA 56.294 56.294 54.522 1.772 RESID 97 (K): CB 33.395 33.395 34.043 -0.648 RESID 97 (K): H 8.274 8.274 7.775 0.499 RESID 98 (I): N 122.343 122.343 121.591 0.752 RESID 98 (I): HA 3.065 3.065 3.603 -0.538 RESID 98 (I): C 178.406 178.406 176.964 1.442 RESID 98 (I): CA 66.294 66.294 63.208 3.086 RESID 98 (I): CB 38.162 38.162 36.271 1.891 RESID 98 (I): H 8.396 8.396 8.422 -0.026 RESID 99 (G): N 118.074 118.074 116.161 1.913 RESID 99 (G): C 174.605 174.605 174.187 0.418 RESID 99 (G): CA 46.173 46.173 44.547 1.627 RESID 99 (G): H 8.988 8.988 8.791 0.197 RESID 100 (D): N 121.984 121.984 122.452 -0.468 RESID 100 (D): HA 4.795 4.795 4.870 -0.075 RESID 100 (D): C 175.344 175.344 175.167 0.177 RESID 100 (D): CA 55.037 55.037 53.965 1.072 RESID 100 (D): CB 43.953 43.953 42.208 1.745 RESID 100 (D): H 7.978 7.978 8.306 -0.328 RESID 101 (I): N 117.483 117.483 119.763 -2.280 RESID 101 (I): HA 5.160 5.160 4.658 0.502 RESID 101 (I): C 178.147 178.147 175.678 2.469 RESID 101 (I): CA 60.336 60.336 60.062 0.274 RESID 101 (I): CB 41.293 41.293 41.599 -0.306 RESID 101 (I): H 8.048 8.048 8.171 -0.123 RESID 102 (S): N 126.778 126.778 123.915 2.863 RESID 102 (S): HA 4.526 4.526 4.994 -0.468 RESID 102 (S): C 172.735 172.735 173.064 -0.329 RESID 102 (S): CA 59.441 59.441 56.117 3.324 RESID 102 (S): CB 64.572 64.572 63.464 1.108 RESID 102 (S): H 9.722 9.722 9.179 0.543 RESID 103 (P): HA 4.819 4.819 4.574 0.245 RESID 103 (P): C 176.647 176.647 176.979 -0.332 RESID 103 (P): CA 63.128 63.128 62.563 0.564 RESID 103 (P): CB 33.439 33.439 32.366 1.073 RESID 104 (I): N 120.048 120.048 118.809 1.239 RESID 104 (I): HA 4.307 4.307 4.190 0.117 RESID 104 (I): C 178.021 178.021 176.535 1.486 RESID 104 (I): CA 65.141 65.141 62.388 2.753 RESID 104 (I): CB 38.970 38.970 37.823 1.147 RESID 104 (I): H 8.199 8.199 8.249 -0.050 RESID 105 (V): N 130.676 130.676 128.076 2.600 RESID 105 (V): HA 4.357 4.357 4.421 -0.064 RESID 105 (V): C 175.118 175.118 174.703 0.415 RESID 105 (V): CA 61.807 61.807 61.015 0.792 RESID 105 (V): CB 37.383 37.383 34.879 2.504 RESID 105 (V): H 9.285 9.285 8.874 0.411 RESID 106 (Q): N 128.464 128.464 127.635 0.829 RESID 106 (Q): HA 5.449 5.449 4.867 0.582 RESID 106 (Q): C 176.704 176.704 175.760 0.944 RESID 106 (Q): CA 56.060 56.060 56.349 -0.289 RESID 106 (Q): CB 31.032 31.032 29.328 1.704 RESID 106 (Q): H 8.900 8.900 8.794 0.106 RESID 107 (T): N 116.680 116.680 119.111 -2.431 RESID 107 (T): HA 4.978 4.978 4.720 0.258 RESID 107 (T): C 177.189 177.189 174.084 3.105 RESID 107 (T): CA 61.836 61.836 60.323 1.513 RESID 107 (T): CB 73.663 73.663 70.849 2.814 RESID 107 (T): H 9.275 9.275 8.982 0.293 RESID 108 (D): N 119.651 119.651 121.942 -2.291 RESID 108 (D): HA 4.578 4.578 4.486 0.092 RESID 108 (D): C 179.034 179.034 177.134 1.900 RESID 108 (D): CA 57.955 57.955 56.857 1.098 RESID 108 (D): CB 42.016 42.016 40.671 1.345 RESID 108 (D): H 8.945 8.945 8.884 0.061 RESID 109 (S): N 114.257 114.257 114.494 -0.237 RESID 109 (S): HA 4.642 4.642 4.370 0.272 RESID 109 (S): C 177.224 177.224 174.045 3.179 RESID 109 (S): CA 62.788 62.788 60.077 2.712 RESID 109 (S): CB 64.767 64.767 63.956 0.811 RESID 109 (S): H 8.968 8.968 8.493 0.475 RESID 110 (G): N 111.288 111.288 106.707 4.581 RESID 110 (G): C 169.468 169.468 172.250 -2.782 RESID 110 (G): CA 46.698 46.698 45.215 1.483 RESID 110 (G): H 7.829 7.829 7.847 -0.018 RESID 111 (L): N 122.506 122.506 121.895 0.611 RESID 111 (L): HA 5.371 5.371 5.288 0.083 RESID 111 (L): C 175.948 175.948 175.681 0.267 RESID 111 (L): CA 54.276 54.276 53.848 0.428 RESID 111 (L): CB 45.775 45.775 45.391 0.384 RESID 111 (L): H 8.143 8.143 8.683 -0.540 RESID 112 (H): N 119.518 119.518 121.038 -1.520 RESID 112 (H): HA 6.095 6.095 5.931 0.164 RESID 112 (H): C 179.186 179.186 174.625 4.561 RESID 112 (H): CA 55.380 55.380 55.100 0.280 RESID 112 (H): CB 33.838 33.838 34.052 -0.214 RESID 112 (H): H 9.764 9.764 9.136 0.628 RESID 113 (I): N 113.128 113.128 119.333 -6.205 RESID 113 (I): HA 4.459 4.459 4.772 -0.313 RESID 113 (I): C 176.666 176.666 174.152 2.514 RESID 113 (I): CA 64.437 64.437 60.000 4.437 RESID 113 (I): CB 42.736 42.736 40.110 2.626 RESID 113 (I): H 8.117 8.117 8.442 -0.325 RESID 114 (I): N 125.121 125.121 122.626 2.495 RESID 114 (I): HA 4.770 4.770 5.266 -0.496 RESID 114 (I): C 173.792 173.792 174.828 -1.036 RESID 114 (I): CA 61.984 61.984 59.661 2.322 RESID 114 (I): CB 43.683 43.683 41.899 1.784 RESID 114 (I): H 8.604 8.604 8.452 0.152 RESID 115 (K): N 127.966 127.966 122.614 5.352 RESID 115 (K): HA 5.173 5.173 5.361 -0.188 RESID 115 (K): C 177.267 177.267 174.845 2.422 RESID 115 (K): CA 54.375 54.375 54.223 0.152 RESID 115 (K): CB 36.513 36.513 36.768 -0.255 RESID 115 (K): H 9.075 9.075 9.147 -0.072 RESID 116 (R): N 126.762 126.762 123.103 3.659 RESID 116 (R): HA 4.335 4.335 4.264 0.071 RESID 116 (R): C 176.109 176.109 175.873 0.236 RESID 116 (R): CA 58.823 58.823 57.080 1.744 RESID 116 (R): CB 31.857 31.857 31.439 0.419 RESID 116 (R): H 7.830 7.830 8.691 -0.861 RESID 117 (L): N 128.545 128.545 127.559 0.986 RESID 117 (L): HA 4.623 4.623 4.648 -0.025 RESID 117 (L): C 176.857 176.857 175.636 1.221 RESID 117 (L): CA 55.992 55.992 54.864 1.128 RESID 117 (L): CB 45.139 45.139 43.923 1.216 RESID 117 (L): H 8.534 8.534 8.984 -0.450 N HA C CA CB H RESID 6 (E): 2.967 -0.102 1.952 2.374 1.073 0.641 RESID 7 (K): 5.889 0.435 1.691 -0.077 4.053 -0.064 RESID 8 (L): 0.703 -0.164 1.840 1.066 -0.065 -0.333 RESID 9 (R): -2.213 -0.322 1.997 1.650 1.906 -1.189 RESID 10 (A): 0.525 0.014 -0.716 0.501 1.524 -0.979 RESID 11 (A): 0.190 1.103 2.741 0.543 2.990 0.092 RESID 12 (H): -0.600 0.373 -0.417 1.554 5.172 1.513 RESID 13 (L): 5.034 -1.007 0.076 3.172 -0.695 -0.349 RESID 14 (L): 0.199 -0.418 0.829 0.932 0.346 -0.604 RESID 15 (V): 1.377 -0.160 2.353 1.329 0.112 0.740 RESID 16 (K): -0.950 0.032 0.659 3.001 4.651 -0.545 RESID 17 (F): -4.501 0.174 -0.180 2.293 0.624 0.810 RESID 18 (S): 3.610 -0.158 3.978 0.910 0.997 0.300 RESID 19 (G): ----- ----- 1.036 1.030 ----- ----- RESID 20 (S): 5.587 -0.219 -0.384 4.188 0.606 -0.269 RESID 21 (R): 5.022 -0.107 1.386 2.328 -0.438 0.356 RESID 22 (N): 1.175 0.294 ----- 0.119 1.205 0.514 RESID 23 (P): ----- -0.339 1.054 2.133 -0.605 ----- RESID 24 (V): 9.290 -0.153 2.835 3.017 0.628 1.229 RESID 25 (S): 3.214 -0.732 3.177 3.933 -0.921 0.621 RESID 26 (R): 4.269 0.239 -1.005 1.088 0.293 -0.636 RESID 27 (R): 2.537 -0.445 0.203 0.484 2.322 -0.356 RESID 28 (T): 19.986 -0.275 0.929 0.223 -0.406 -0.481 RESID 29 (G): -1.801 ----- 0.908 0.719 ----- -1.067 RESID 30 (D): 0.968 -0.061 2.330 0.560 0.730 -0.080 RESID 31 (S): 1.072 -0.342 4.835 1.356 -1.999 1.176 RESID 32 (T): 4.697 -0.083 2.624 0.285 0.642 -0.065 RESID 33 (A): 0.352 -0.561 0.251 2.858 1.336 -0.160 RESID 34 (D): -3.575 0.155 1.484 0.291 0.610 0.285 RESID 35 (V): 2.837 -0.181 2.936 2.948 0.415 -0.049 RESID 36 (T): 2.792 -0.135 1.174 3.075 1.653 0.791 RESID 37 (Y): 3.051 -0.149 -0.007 2.451 3.253 0.615 RESID 38 (E): -3.135 0.053 1.503 1.909 1.388 0.962 RESID 39 (D): 0.512 0.091 1.509 0.909 0.718 0.024 RESID 40 (A): 3.332 -0.294 0.528 1.300 1.039 0.065 RESID 41 (I): -0.657 -0.101 1.297 -0.850 -0.548 -0.245 RESID 42 (K): 1.209 0.123 2.574 0.887 1.454 -0.792 RESID 43 (E): 1.108 0.364 1.150 0.811 1.382 0.278 RESID 44 (L): 0.114 -0.060 1.031 0.534 1.324 0.152 RESID 45 (Q): 1.878 -0.086 1.089 1.890 0.754 0.520 RESID 46 (K): 1.127 0.028 2.163 1.034 0.286 0.362 RESID 47 (W): -1.572 -0.198 0.905 2.702 0.057 -0.416 RESID 48 (S): 1.787 0.032 1.448 1.812 ----- 0.214 RESID 49 (Q): -1.403 0.117 1.767 0.917 0.484 0.398 RESID 50 (R): 1.605 -0.071 0.148 1.354 1.543 -0.501 RESID 51 (I): 2.232 0.242 3.656 -0.044 2.741 -0.573 RESID 52 (A): 2.941 0.071 2.575 2.260 0.348 0.939 RESID 53 (S): -3.006 0.163 0.316 0.346 0.414 -0.050 RESID 54 (G): 2.049 ----- 0.966 1.638 ----- -0.443 RESID 55 (E): 1.542 -0.119 0.958 1.078 1.351 0.295 RESID 56 (V): 0.417 -0.009 0.895 -0.236 0.713 -0.194 RESID 57 (S): 6.036 -0.111 0.730 1.889 1.009 0.442 RESID 58 (F): 0.459 -0.490 0.755 2.681 2.363 0.198 RESID 59 (E): -2.173 -0.072 1.430 1.116 0.918 0.542 RESID 60 (E): 3.447 0.018 1.191 0.999 2.001 0.394 RESID 61 (A): 1.135 0.460 0.909 1.312 2.542 0.732 RESID 62 (A): -0.703 -0.395 0.969 1.372 -0.426 -0.114 RESID 63 (S): 0.635 0.353 0.495 0.991 1.290 0.186 RESID 64 (Q): -1.226 -0.166 1.367 0.569 1.919 0.016 RESID 65 (R): -1.273 -0.028 -0.278 -2.426 1.734 -0.659 RESID 66 (S): -1.619 -0.335 1.888 0.167 2.404 0.734 RESID 67 (D): -3.101 0.417 0.490 0.098 2.894 0.891 RESID 68 (C): 6.069 -0.225 0.988 1.435 0.622 0.512 RESID 69 (G): 6.100 ----- 0.329 1.096 ----- -0.304 RESID 70 (S): 2.867 0.222 2.366 1.109 1.728 1.513 RESID 71 (Y): 7.651 -0.327 0.100 2.942 -0.132 0.115 RESID 72 (A): 2.037 -0.327 0.826 0.826 1.161 -1.527 RESID 73 (S): 1.258 0.383 2.185 -0.978 0.600 0.155 RESID 74 (G): 2.411 ----- 0.367 3.534 ----- 0.283 RESID 75 (G): 18.374 ----- 3.218 0.770 ----- -0.493 RESID 76 (D): -1.555 -0.088 3.043 2.698 -0.806 -0.628 RESID 77 (L): 6.092 -0.104 2.077 2.611 1.518 0.588 RESID 78 (G): 1.888 ----- -1.445 0.124 ----- 0.906 RESID 79 (F): 0.532 0.777 3.590 -0.217 3.688 0.575 RESID 80 (F): 1.907 0.061 0.476 0.718 1.283 0.072 RESID 81 (S): 1.088 0.348 0.705 -0.261 2.422 -0.233 RESID 82 (S): 2.457 0.221 1.515 0.865 1.286 0.257 RESID 83 (G): 8.387 ----- 2.192 1.895 ----- 1.818 RESID 84 (E): -3.001 -0.250 2.466 3.310 2.129 -0.837 RESID 85 (M): 1.412 -0.051 1.769 -0.569 0.563 1.101 RESID 86 (M): -0.474 -0.107 1.275 2.796 1.340 0.340 RESID 87 (K): 2.318 0.536 -1.734 1.925 1.475 0.054 RESID 88 (P): ----- 0.085 2.575 1.640 0.981 ----- RESID 89 (F): -3.293 -0.509 0.020 0.645 2.341 -0.692 RESID 90 (E): 1.438 -0.256 0.646 1.936 1.418 -0.920 RESID 91 (D): -0.873 -0.173 2.006 0.949 0.310 1.225 RESID 92 (A): 0.550 -0.032 1.787 0.820 1.838 -0.346 RESID 93 (V): -1.072 -0.247 1.035 1.500 0.718 0.748 RESID 94 (R): -2.792 -0.357 -0.190 1.953 1.695 0.191 RESID 95 (A): -4.123 0.118 0.867 -0.738 1.099 -0.584 RESID 96 (L): 7.222 -0.179 3.600 2.106 0.701 -0.007 RESID 97 (K): 3.908 -0.019 1.891 1.772 -0.648 0.499 RESID 98 (I): 0.752 -0.538 1.442 3.086 1.891 -0.026 RESID 99 (G): 1.913 ----- 0.418 1.627 ----- 0.197 RESID 100 (D): -0.468 -0.075 0.177 1.072 1.745 -0.328 RESID 101 (I): -2.280 0.502 2.469 0.274 -0.306 -0.123 RESID 102 (S): 2.863 -0.468 -0.329 3.324 1.108 0.543 RESID 103 (P): ----- 0.245 -0.332 0.564 1.073 ----- RESID 104 (I): 1.239 0.117 1.486 2.753 1.147 -0.050 RESID 105 (V): 2.600 -0.064 0.415 0.792 2.504 0.411 RESID 106 (Q): 0.829 0.582 0.944 -0.289 1.704 0.106 RESID 107 (T): -2.431 0.258 3.105 1.513 2.814 0.293 RESID 108 (D): -2.291 0.092 1.900 1.098 1.345 0.061 RESID 109 (S): -0.237 0.272 3.179 2.712 0.811 0.475 RESID 110 (G): 4.581 ----- -2.782 1.483 ----- -0.018 RESID 111 (L): 0.611 0.083 0.267 0.428 0.384 -0.540 RESID 112 (H): -1.520 0.164 4.561 0.280 -0.214 0.628 RESID 113 (I): -6.205 -0.313 2.514 4.437 2.626 -0.325 RESID 114 (I): 2.495 -0.496 -1.036 2.322 1.784 0.152 RESID 115 (K): 5.352 -0.188 2.422 0.152 -0.255 -0.072 RESID 116 (R): 3.659 0.071 0.236 1.744 0.419 -0.861 RESID 117 (L): 0.986 -0.025 1.221 1.128 1.216 -0.450 DATA CS_STAT_INFO N RMS: 4.045 ppm Count: 109 Average Difference: -1.556 +/- 3.751 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 103 Average Difference: 0.034 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.805 ppm Count: 112 Average Difference: -1.273 +/- 1.286 ppm DATA CS_STAT_INFO CA RMS: 1.779 ppm Count: 113 Average Difference: -1.337 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.651 ppm Count: 102 Average Difference: -1.166 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 109 Average Difference: -0.105 +/- 0.607 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (S): N 117.478 117.478 117.321 0.157 RESID 5 (S): HA 4.393 4.393 4.305 0.088 RESID 5 (S): C 175.466 175.466 174.911 0.555 RESID 5 (S): CA 59.622 59.622 59.610 0.012 RESID 5 (S): CB 64.896 64.896 63.251 1.645 RESID 5 (S): H 8.317 8.317 8.188 0.129 RESID 6 (E): N 123.783 123.783 120.191 3.592 RESID 6 (E): HA 4.278 4.278 4.383 -0.105 RESID 6 (E): C 177.189 177.189 175.000 2.189 RESID 6 (E): CA 57.791 57.791 55.186 2.605 RESID 6 (E): CB 31.568 31.568 30.628 0.940 RESID 6 (E): H 8.359 8.359 7.669 0.690 RESID 7 (K): N 122.875 122.875 116.749 6.126 RESID 7 (K): HA 4.514 4.514 4.147 0.367 RESID 7 (K): C 176.557 176.557 175.049 1.508 RESID 7 (K): CA 56.826 56.826 56.788 0.038 RESID 7 (K): CB 35.393 35.393 31.307 4.086 RESID 7 (K): H 8.193 8.193 8.290 -0.097 RESID 8 (L): N 123.258 123.258 123.205 0.053 RESID 8 (L): HA 4.394 4.394 4.910 -0.516 RESID 8 (L): C 175.699 175.699 173.983 1.716 RESID 8 (L): CA 54.542 54.542 53.104 1.438 RESID 8 (L): CB 46.512 46.512 46.771 -0.259 RESID 8 (L): H 8.265 8.265 8.424 -0.159 RESID 9 (R): N 117.197 117.197 119.934 -2.737 RESID 9 (R): HA 4.604 4.604 4.837 -0.233 RESID 9 (R): C 175.633 175.633 173.808 1.825 RESID 9 (R): CA 57.175 57.175 55.420 1.755 RESID 9 (R): CB 35.420 35.420 34.019 1.401 RESID 9 (R): H 7.759 7.759 8.879 -1.120 RESID 10 (A): N 126.954 126.954 127.037 -0.083 RESID 10 (A): HA 5.140 5.140 5.074 0.066 RESID 10 (A): C 174.004 174.004 174.597 -0.593 RESID 10 (A): CA 51.867 51.867 51.499 0.368 RESID 10 (A): CB 25.007 25.007 22.799 2.208 RESID 10 (A): H 7.637 7.637 8.638 -1.001 RESID 11 (A): N 122.081 122.081 123.808 -1.727 RESID 11 (A): HA 5.790 5.790 4.549 1.241 RESID 11 (A): C 177.446 177.446 175.442 2.004 RESID 11 (A): CA 50.276 50.276 50.158 0.118 RESID 11 (A): CB 23.621 23.621 21.225 2.396 RESID 11 (A): H 8.991 8.991 8.316 0.675 RESID 12 (H): N 118.002 118.002 118.423 -0.421 RESID 12 (H): HA 6.129 6.129 5.478 0.651 RESID 12 (H): C 172.689 172.689 172.812 -0.123 RESID 12 (H): CA 55.096 55.096 53.901 1.194 RESID 12 (H): CB 38.732 38.732 33.181 5.551 RESID 12 (H): H 9.489 9.489 7.897 1.592 RESID 13 (L): N 126.276 126.276 120.524 5.752 RESID 13 (L): HA 3.906 3.906 4.935 -1.029 RESID 13 (L): C 174.163 174.163 174.261 -0.098 RESID 13 (L): CA 56.703 56.703 53.609 3.094 RESID 13 (L): CB 45.567 45.567 46.265 -0.698 RESID 13 (L): H 8.866 8.866 9.231 -0.365 RESID 14 (L): N 127.134 127.134 126.195 0.939 RESID 14 (L): HA 4.738 4.738 5.118 -0.380 RESID 14 (L): C 175.626 175.626 174.388 1.238 RESID 14 (L): CA 53.603 53.603 53.144 0.459 RESID 14 (L): CB 45.695 45.695 44.329 1.366 RESID 14 (L): H 7.762 7.762 8.396 -0.634 RESID 15 (V): N 129.450 129.450 128.522 0.928 RESID 15 (V): HA 4.410 4.410 4.364 0.046 RESID 15 (V): C 177.055 177.055 174.964 2.091 RESID 15 (V): CA 62.841 62.841 60.560 2.281 RESID 15 (V): CB 34.389 34.389 33.287 1.102 RESID 15 (V): H 9.667 9.667 8.867 0.800 RESID 16 (K): N 127.188 127.188 128.728 -1.540 RESID 16 (K): HA 4.482 4.482 4.422 0.060 RESID 16 (K): C 176.034 176.034 175.014 1.020 RESID 16 (K): CA 58.166 58.166 55.256 2.910 RESID 16 (K): CB 37.794 37.794 33.093 4.701 RESID 16 (K): H 9.138 9.138 8.558 0.580 RESID 17 (F): N 117.138 117.138 119.961 -2.823 RESID 17 (F): HA 5.254 5.254 4.892 0.362 RESID 17 (F): C 176.588 176.588 176.952 -0.364 RESID 17 (F): CA 57.588 57.588 55.523 2.065 RESID 17 (F): CB 40.359 40.359 40.096 0.263 RESID 17 (F): H 8.617 8.617 7.653 0.964 RESID 18 (S): N 120.047 120.047 116.953 3.094 RESID 18 (S): HA 4.019 4.019 4.165 -0.146 RESID 18 (S): C 180.099 180.099 175.802 4.297 RESID 18 (S): CA 62.865 62.865 61.536 1.329 RESID 18 (S): CB 64.300 64.300 63.186 1.114 RESID 18 (S): H 9.437 9.437 8.988 0.449 RESID 19 (G): C 175.458 175.458 174.849 0.609 RESID 19 (G): CA 45.782 45.782 44.575 1.207 RESID 20 (S): N 120.550 120.550 115.251 5.299 RESID 20 (S): HA 3.839 3.839 3.962 -0.123 RESID 20 (S): C 174.702 174.702 175.111 -0.409 RESID 20 (S): CA 62.099 62.099 58.099 3.999 RESID 20 (S): CB 65.081 65.081 64.431 0.650 RESID 20 (S): H 7.236 7.236 7.398 -0.162 RESID 21 (R): N 123.998 123.998 118.453 5.545 RESID 21 (R): HA 4.063 4.063 4.025 0.038 RESID 21 (R): C 177.005 177.005 176.078 0.927 RESID 21 (R): CA 59.595 59.595 58.297 1.298 RESID 21 (R): CB 30.106 30.106 30.681 -0.575 RESID 21 (R): H 8.544 8.544 8.025 0.519 RESID 22 (N): N 116.403 116.403 113.455 2.948 RESID 22 (N): HA 5.264 5.264 4.945 0.319 RESID 22 (N): CA 50.820 50.820 50.959 -0.139 RESID 22 (N): CB 40.496 40.496 39.849 0.647 RESID 22 (N): H 8.412 8.412 7.663 0.749 RESID 23 (P): HA 4.338 4.338 4.696 -0.358 RESID 23 (P): C 176.381 176.381 175.351 1.030 RESID 23 (P): CA 64.564 64.564 62.219 2.345 RESID 23 (P): CB 29.310 29.310 30.431 -1.121 RESID 24 (V): N 126.905 126.905 117.808 9.097 RESID 24 (V): HA 4.348 4.348 4.430 -0.082 RESID 24 (V): C 176.393 176.393 173.931 2.462 RESID 24 (V): CA 62.839 62.839 60.183 2.656 RESID 24 (V): CB 35.986 35.986 35.814 0.172 RESID 24 (V): H 8.810 8.810 7.541 1.269 RESID 25 (S): N 121.164 121.164 116.693 4.471 RESID 25 (S): HA 4.296 4.296 4.799 -0.503 RESID 25 (S): C 178.264 178.264 175.240 3.024 RESID 25 (S): CA 59.682 59.682 55.646 4.036 RESID 25 (S): CB 64.553 64.553 65.731 -1.178 RESID 25 (S): H 8.657 8.657 7.915 0.742 RESID 26 (R): N 129.578 129.578 125.434 4.144 RESID 26 (R): HA 4.344 4.344 3.983 0.361 RESID 26 (R): C 176.541 176.541 177.615 -1.074 RESID 26 (R): CA 57.260 57.260 56.430 0.830 RESID 26 (R): CB 29.882 29.882 29.090 0.791 RESID 26 (R): H 8.837 8.837 8.848 -0.011 RESID 27 (R): N 119.514 119.514 117.892 1.622 RESID 27 (R): HA 3.790 3.790 4.170 -0.380 RESID 27 (R): C 177.905 177.905 177.708 0.197 RESID 27 (R): CA 58.816 58.816 58.661 0.155 RESID 27 (R): CB 33.064 33.064 30.501 2.563 RESID 27 (R): H 7.439 7.439 7.417 0.022 RESID 28 (T): N 127.221 127.221 106.653 20.568 RESID 28 (T): HA 4.258 4.258 4.513 -0.255 RESID 28 (T): C 177.078 177.078 176.188 0.890 RESID 28 (T): CA 62.291 62.291 62.168 0.123 RESID 28 (T): CB 71.224 71.224 71.832 -0.608 RESID 28 (T): H 7.088 7.088 7.882 -0.794 RESID 29 (G): N 110.483 110.483 112.238 -1.755 RESID 29 (G): C 174.471 174.471 173.582 0.889 RESID 29 (G): CA 46.469 46.469 45.835 0.634 RESID 29 (G): H 7.678 7.678 8.734 -1.056 RESID 30 (D): N 120.302 120.302 119.338 0.964 RESID 30 (D): HA 4.763 4.763 4.859 -0.096 RESID 30 (D): C 177.147 177.147 175.136 2.011 RESID 30 (D): CA 54.763 54.763 54.340 0.423 RESID 30 (D): CB 42.950 42.950 42.496 0.454 RESID 30 (D): H 8.128 8.128 8.463 -0.335 RESID 31 (S): N 113.726 113.726 113.523 0.203 RESID 31 (S): HA 4.629 4.629 5.028 -0.399 RESID 31 (S): C 178.127 178.127 173.216 4.911 RESID 31 (S): CA 58.869 58.869 57.238 1.631 RESID 31 (S): CB 64.796 64.796 66.812 -2.016 RESID 31 (S): H 8.633 8.633 7.559 1.074 RESID 32 (T): N 120.655 120.655 116.827 3.828 RESID 32 (T): HA 4.589 4.589 4.659 -0.070 RESID 32 (T): C 176.368 176.368 173.433 2.935 RESID 32 (T): CA 62.892 62.892 62.044 0.848 RESID 32 (T): CB 69.624 69.624 68.860 0.764 RESID 32 (T): H 8.397 8.397 8.485 -0.088 RESID 33 (A): N 124.923 124.923 124.627 0.296 RESID 33 (A): HA 3.795 3.795 4.352 -0.557 RESID 33 (A): C 177.708 177.708 177.058 0.650 RESID 33 (A): CA 55.828 55.828 52.771 3.057 RESID 33 (A): CB 19.849 19.849 18.216 1.633 RESID 33 (A): H 8.251 8.251 8.397 -0.146 RESID 34 (D): N 114.016 114.016 116.420 -2.404 RESID 34 (D): HA 4.731 4.731 4.589 0.142 RESID 34 (D): C 176.973 176.973 176.566 0.407 RESID 34 (D): CA 54.581 54.581 54.065 0.517 RESID 34 (D): CB 41.900 41.900 41.604 0.296 RESID 34 (D): H 8.398 8.398 8.071 0.327 RESID 35 (V): N 123.637 123.637 120.751 2.886 RESID 35 (V): HA 4.260 4.260 4.535 -0.275 RESID 35 (V): C 177.725 177.725 174.424 3.301 RESID 35 (V): CA 63.492 63.492 60.205 3.287 RESID 35 (V): CB 33.757 33.757 33.684 0.073 RESID 35 (V): H 7.323 7.323 7.394 -0.071 RESID 36 (T): N 121.552 121.552 119.022 2.530 RESID 36 (T): HA 4.642 4.642 4.881 -0.239 RESID 36 (T): C 176.268 176.268 175.378 0.890 RESID 36 (T): CA 62.597 62.597 59.378 3.219 RESID 36 (T): CB 72.388 72.388 71.714 0.674 RESID 36 (T): H 9.078 9.078 8.423 0.655 RESID 37 (Y): N 122.486 122.486 121.198 1.288 RESID 37 (Y): HA 3.434 3.434 3.533 -0.099 RESID 37 (Y): C 177.216 177.216 176.057 1.159 RESID 37 (Y): CA 63.041 63.041 61.270 1.771 RESID 37 (Y): CB 39.494 39.494 37.193 2.301 RESID 37 (Y): H 9.247 9.247 8.775 0.472 RESID 38 (E): N 116.626 116.626 119.844 -3.218 RESID 38 (E): HA 3.679 3.679 3.369 0.310 RESID 38 (E): C 180.453 180.453 178.399 2.054 RESID 38 (E): CA 61.445 61.445 59.138 2.307 RESID 38 (E): CB 30.159 30.159 28.533 1.626 RESID 38 (E): H 8.782 8.782 7.749 1.033 RESID 39 (D): N 120.670 120.670 120.188 0.482 RESID 39 (D): HA 4.372 4.372 4.309 0.063 RESID 39 (D): C 180.015 180.015 178.535 1.480 RESID 39 (D): CA 58.219 58.219 57.233 0.986 RESID 39 (D): CB 41.234 41.234 40.519 0.715 RESID 39 (D): H 7.916 7.916 7.956 -0.040 RESID 40 (A): N 126.126 126.126 122.884 3.242 RESID 40 (A): HA 3.840 3.840 4.147 -0.307 RESID 40 (A): C 179.923 179.923 179.643 0.280 RESID 40 (A): CA 56.345 56.345 55.171 1.174 RESID 40 (A): CB 19.853 19.853 18.540 1.313 RESID 40 (A): H 8.318 8.318 8.167 0.151 RESID 41 (I): N 118.850 118.850 119.245 -0.395 RESID 41 (I): HA 3.468 3.468 3.573 -0.105 RESID 41 (I): C 179.106 179.106 177.869 1.237 RESID 41 (I): CA 64.379 64.379 65.224 -0.845 RESID 41 (I): CB 37.291 37.291 37.830 -0.539 RESID 41 (I): H 8.151 8.151 8.177 -0.026 RESID 42 (K): N 120.585 120.585 119.838 0.747 RESID 42 (K): HA 3.984 3.984 3.821 0.163 RESID 42 (K): C 180.883 180.883 178.438 2.445 RESID 42 (K): CA 60.885 60.885 60.012 0.873 RESID 42 (K): CB 33.541 33.541 32.044 1.498 RESID 42 (K): H 7.519 7.519 8.230 -0.711 RESID 43 (E): N 121.167 121.167 119.935 1.232 RESID 43 (E): HA 4.316 4.316 4.008 0.308 RESID 43 (E): C 179.969 179.969 178.980 0.989 RESID 43 (E): CA 60.006 60.006 59.347 0.659 RESID 43 (E): CB 30.741 30.741 29.664 1.077 RESID 43 (E): H 7.911 7.911 7.712 0.199 RESID 44 (L): N 121.081 121.081 120.003 1.078 RESID 44 (L): HA 4.191 4.191 4.126 0.065 RESID 44 (L): C 180.778 180.778 179.693 1.085 RESID 44 (L): CA 58.933 58.933 57.925 1.008 RESID 44 (L): CB 42.885 42.885 41.496 1.389 RESID 44 (L): H 8.424 8.424 8.588 -0.164 RESID 45 (Q): N 121.129 121.129 118.946 2.183 RESID 45 (Q): HA 4.029 4.029 4.232 -0.203 RESID 45 (Q): C 179.911 179.911 178.710 1.201 RESID 45 (Q): CA 60.359 60.359 58.495 1.863 RESID 45 (Q): CB 29.022 29.022 28.706 0.316 RESID 45 (Q): H 8.971 8.971 8.278 0.693 RESID 46 (K): N 121.830 121.830 120.093 1.737 RESID 46 (K): HA 4.007 4.007 4.041 -0.034 RESID 46 (K): C 180.898 180.898 178.796 2.102 RESID 46 (K): CA 60.644 60.644 58.970 1.674 RESID 46 (K): CB 32.464 32.464 31.857 0.607 RESID 46 (K): H 7.769 7.769 8.026 -0.257 RESID 47 (W): N 119.737 119.737 122.002 -2.265 RESID 47 (W): HA 3.956 3.956 4.303 -0.347 RESID 47 (W): C 179.173 179.173 178.359 0.814 RESID 47 (W): CA 63.046 63.046 59.835 3.211 RESID 47 (W): CB 29.615 29.615 29.829 -0.214 RESID 47 (W): H 8.002 8.002 8.572 -0.570 RESID 48 (S): N 114.940 114.940 114.089 0.851 RESID 48 (S): HA 4.072 4.072 3.929 0.143 RESID 48 (S): C 178.249 178.249 176.947 1.302 RESID 48 (S): CA 63.707 63.707 61.736 1.971 RESID 48 (S): H 8.901 8.901 8.201 0.700 RESID 49 (Q): N 121.411 121.411 122.436 -1.025 RESID 49 (Q): HA 4.197 4.197 3.994 0.203 RESID 49 (Q): C 179.809 179.809 178.130 1.679 RESID 49 (Q): CA 59.859 59.859 59.258 0.601 RESID 49 (Q): CB 29.193 29.193 28.600 0.593 RESID 49 (Q): H 7.950 7.950 8.038 -0.088 RESID 50 (R): N 121.809 121.809 119.601 2.208 RESID 50 (R): HA 4.051 4.051 4.336 -0.285 RESID 50 (R): C 179.464 179.464 179.322 0.142 RESID 50 (R): CA 61.047 61.047 59.465 1.582 RESID 50 (R): CB 31.993 31.993 30.415 1.578 RESID 50 (R): H 7.834 7.834 7.564 0.270 RESID 51 (I): N 120.569 120.569 119.388 1.181 RESID 51 (I): HA 4.488 4.488 4.225 0.263 RESID 51 (I): C 181.848 181.848 178.279 3.569 RESID 51 (I): CA 64.563 64.563 64.783 -0.220 RESID 51 (I): CB 40.693 40.693 37.923 2.770 RESID 51 (I): H 8.127 8.127 8.748 -0.621 RESID 52 (A): N 124.538 124.538 121.165 3.373 RESID 52 (A): HA 4.209 4.209 4.154 0.055 RESID 52 (A): C 181.120 181.120 178.686 2.434 RESID 52 (A): CA 56.419 56.419 54.190 2.229 RESID 52 (A): CB 19.416 19.416 19.100 0.316 RESID 52 (A): H 8.526 8.526 7.844 0.682 RESID 53 (S): N 111.097 111.097 113.810 -2.713 RESID 53 (S): HA 4.428 4.428 4.346 0.082 RESID 53 (S): C 176.608 176.608 176.204 0.404 RESID 53 (S): CA 60.248 60.248 59.482 0.766 RESID 53 (S): CB 65.098 65.098 64.415 0.683 RESID 53 (S): H 8.124 8.124 8.321 -0.197 RESID 54 (G): N 110.581 110.581 108.977 1.604 RESID 54 (G): C 175.699 175.699 175.073 0.626 RESID 54 (G): CA 46.431 46.431 44.863 1.568 RESID 54 (G): H 7.904 7.904 8.273 -0.369 RESID 55 (E): N 122.231 122.231 121.014 1.217 RESID 55 (E): HA 4.003 4.003 4.096 -0.093 RESID 55 (E): C 177.647 177.647 176.884 0.763 RESID 55 (E): CA 60.088 60.088 58.585 1.503 RESID 55 (E): CB 31.623 31.623 30.204 1.419 RESID 55 (E): H 8.204 8.204 7.959 0.245 RESID 56 (V): N 111.615 111.615 111.435 0.180 RESID 56 (V): HA 4.579 4.579 4.591 -0.012 RESID 56 (V): C 175.225 175.225 174.674 0.551 RESID 56 (V): CA 59.684 59.684 59.892 -0.209 RESID 56 (V): CB 36.533 36.533 35.702 0.831 RESID 56 (V): H 7.274 7.274 7.309 -0.035 RESID 57 (S): N 119.532 119.532 115.235 4.297 RESID 57 (S): HA 4.692 4.692 4.692 0.000 RESID 57 (S): C 176.092 176.092 175.373 0.719 RESID 57 (S): CA 58.189 58.189 56.660 1.529 RESID 57 (S): CB 66.447 66.447 65.441 1.006 RESID 57 (S): H 8.637 8.637 8.056 0.581 RESID 58 (F): N 123.609 123.609 123.335 0.274 RESID 58 (F): HA 3.654 3.654 4.073 -0.419 RESID 58 (F): C 177.469 177.469 176.833 0.636 RESID 58 (F): CA 63.857 63.857 61.206 2.651 RESID 58 (F): CB 40.966 40.966 38.581 2.385 RESID 58 (F): H 9.326 9.326 9.198 0.128 RESID 59 (E): N 116.994 116.994 118.058 -1.064 RESID 59 (E): HA 4.205 4.205 4.198 0.007 RESID 59 (E): C 180.852 180.852 179.347 1.505 RESID 59 (E): CA 61.367 61.367 60.145 1.222 RESID 59 (E): CB 29.830 29.830 28.828 1.002 RESID 59 (E): H 9.464 9.464 8.874 0.590 RESID 60 (E): N 122.452 122.452 118.819 3.633 RESID 60 (E): HA 4.023 4.023 4.045 -0.022 RESID 60 (E): C 179.899 179.899 178.619 1.280 RESID 60 (E): CA 60.013 60.013 58.772 1.241 RESID 60 (E): CB 31.185 31.185 29.173 2.012 RESID 60 (E): H 7.978 7.978 7.630 0.348 RESID 61 (A): N 123.053 123.053 121.483 1.570 RESID 61 (A): HA 3.581 3.581 3.121 0.460 RESID 61 (A): C 179.854 179.854 179.333 0.521 RESID 61 (A): CA 55.881 55.881 54.370 1.512 RESID 61 (A): CB 20.060 20.060 17.366 2.694 RESID 61 (A): H 8.157 8.157 7.331 0.826 RESID 62 (A): N 120.029 120.029 120.898 -0.869 RESID 62 (A): HA 3.552 3.552 3.873 -0.321 RESID 62 (A): C 181.080 181.080 179.909 1.171 RESID 62 (A): CA 56.418 56.418 54.991 1.427 RESID 62 (A): CB 18.042 18.042 18.406 -0.364 RESID 62 (A): H 8.540 8.540 8.363 0.177 RESID 63 (S): N 113.010 113.010 111.519 1.491 RESID 63 (S): HA 4.766 4.766 4.365 0.401 RESID 63 (S): C 176.299 176.299 175.934 0.365 RESID 63 (S): CA 62.414 62.414 61.325 1.089 RESID 63 (S): CB 64.687 64.687 63.307 1.380 RESID 63 (S): H 8.013 8.013 7.997 0.016 RESID 64 (Q): N 115.830 115.830 116.595 -0.765 RESID 64 (Q): HA 4.130 4.130 4.364 -0.234 RESID 64 (Q): C 178.579 178.579 176.885 1.694 RESID 64 (Q): CA 58.366 58.366 57.710 0.656 RESID 64 (Q): CB 31.376 31.376 29.727 1.649 RESID 64 (Q): H 7.496 7.496 7.430 0.066 RESID 65 (R): N 115.716 115.716 116.162 -0.446 RESID 65 (R): HA 4.461 4.461 4.537 -0.076 RESID 65 (R): C 176.601 176.601 176.604 -0.003 RESID 65 (R): CA 52.631 52.631 54.858 -2.227 RESID 65 (R): CB 32.656 32.656 31.239 1.417 RESID 65 (R): H 7.693 7.693 8.489 -0.796 RESID 66 (S): N 114.680 114.680 115.785 -1.105 RESID 66 (S): HA 4.222 4.222 4.533 -0.311 RESID 66 (S): C 177.034 177.034 175.079 1.955 RESID 66 (S): CA 59.677 59.677 58.217 1.460 RESID 66 (S): CB 65.786 65.786 63.031 2.755 RESID 66 (S): H 8.528 8.528 7.558 0.970 RESID 67 (D): N 123.612 123.612 125.179 -1.567 RESID 67 (D): HA 4.899 4.899 4.301 0.598 RESID 67 (D): C 176.674 176.674 176.466 0.208 RESID 67 (D): CA 55.991 55.991 56.543 -0.552 RESID 67 (D): CB 43.657 43.657 41.285 2.372 RESID 67 (D): H 9.645 9.645 8.666 0.979 RESID 68 (C): N 124.716 124.716 118.507 6.209 RESID 68 (C): HA 4.445 4.445 4.453 -0.008 RESID 68 (C): C 177.747 177.747 177.067 0.680 RESID 68 (C): CA 60.118 60.118 59.552 0.566 RESID 68 (C): CB 30.459 30.459 29.228 1.231 RESID 68 (C): H 7.903 7.903 7.635 0.268 RESID 69 (G): N 118.503 118.503 113.056 5.447 RESID 69 (G): C 175.872 175.872 175.387 0.485 RESID 69 (G): CA 48.942 48.942 47.593 1.349 RESID 69 (G): H 8.811 8.811 8.996 -0.185 RESID 70 (S): N 120.316 120.316 118.181 2.135 RESID 70 (S): HA 4.245 4.245 4.159 0.086 RESID 70 (S): C 178.404 178.404 176.083 2.321 RESID 70 (S): CA 61.611 61.611 60.380 1.231 RESID 70 (S): CB 64.297 64.297 62.564 1.733 RESID 70 (S): H 9.556 9.556 7.817 1.739 RESID 71 (Y): N 129.376 129.376 121.770 7.606 RESID 71 (Y): HA 4.031 4.031 4.267 -0.236 RESID 71 (Y): C 177.613 177.613 177.376 0.237 RESID 71 (Y): CA 62.392 62.392 59.294 3.098 RESID 71 (Y): CB 36.797 36.797 36.554 0.243 RESID 71 (Y): H 8.584 8.584 8.409 0.175 RESID 72 (A): N 122.673 122.673 121.855 0.818 RESID 72 (A): HA 3.645 3.645 3.821 -0.176 RESID 72 (A): C 179.011 179.011 177.830 1.181 RESID 72 (A): CA 54.290 54.290 53.592 0.698 RESID 72 (A): CB 19.121 19.121 18.062 1.059 RESID 72 (A): H 5.645 5.645 7.177 -1.532 RESID 73 (S): N 114.496 114.496 111.909 2.587 RESID 73 (S): HA 4.782 4.782 4.462 0.320 RESID 73 (S): C 177.320 177.320 174.975 2.345 RESID 73 (S): CA 57.287 57.287 56.937 0.350 RESID 73 (S): CB 64.538 64.538 63.754 0.784 RESID 73 (S): H 7.654 7.654 7.298 0.356 RESID 74 (G): N 112.182 112.182 109.325 2.857 RESID 74 (G): C 174.379 174.379 175.319 -0.940 RESID 74 (G): CA 48.434 48.434 45.080 3.354 RESID 74 (G): H 7.933 7.933 7.307 0.626 RESID 75 (G): N 126.463 126.463 108.934 17.529 RESID 75 (G): C 175.121 175.121 172.239 2.882 RESID 75 (G): CA 46.072 46.072 45.541 0.531 RESID 75 (G): H 7.994 7.994 8.432 -0.438 RESID 76 (D): N 118.815 118.815 119.991 -1.176 RESID 76 (D): HA 4.414 4.414 4.539 -0.125 RESID 76 (D): C 177.362 177.362 174.914 2.448 RESID 76 (D): CA 56.123 56.123 53.568 2.555 RESID 76 (D): CB 42.451 42.451 43.076 -0.625 RESID 76 (D): H 6.956 6.956 7.455 -0.499 RESID 77 (L): N 128.720 128.720 123.905 4.815 RESID 77 (L): HA 4.355 4.355 4.596 -0.241 RESID 77 (L): C 179.412 179.412 177.569 1.843 RESID 77 (L): CA 56.134 56.134 53.477 2.656 RESID 77 (L): CB 44.842 44.842 43.360 1.482 RESID 77 (L): H 8.694 8.694 8.471 0.223 RESID 78 (G): N 109.695 109.695 107.958 1.737 RESID 78 (G): C 173.473 173.473 174.886 -1.413 RESID 78 (G): CA 45.346 45.346 45.208 0.138 RESID 78 (G): H 8.682 8.682 7.690 0.992 RESID 79 (F): N 115.646 115.646 114.835 0.811 RESID 79 (F): HA 5.219 5.219 4.390 0.829 RESID 79 (F): C 178.904 178.904 175.321 3.583 RESID 79 (F): CA 59.456 59.456 59.723 -0.267 RESID 79 (F): CB 41.817 41.817 38.227 3.590 RESID 79 (F): H 8.203 8.203 7.575 0.628 RESID 80 (F): N 119.508 119.508 116.423 3.085 RESID 80 (F): HA 5.137 5.137 5.077 0.060 RESID 80 (F): C 174.331 174.331 173.817 0.514 RESID 80 (F): CA 56.896 56.896 56.212 0.684 RESID 80 (F): CB 42.463 42.463 41.314 1.149 RESID 80 (F): H 9.112 9.112 8.874 0.238 RESID 81 (S): N 116.578 116.578 115.748 0.830 RESID 81 (S): HA 4.957 4.957 4.637 0.320 RESID 81 (S): C 176.191 176.191 175.431 0.760 RESID 81 (S): CA 58.065 58.065 58.116 -0.051 RESID 81 (S): CB 66.514 66.514 64.244 2.270 RESID 81 (S): H 8.930 8.930 9.284 -0.354 RESID 82 (S): N 118.715 118.715 116.129 2.586 RESID 82 (S): HA 4.420 4.420 4.264 0.156 RESID 82 (S): C 176.946 176.946 175.680 1.266 RESID 82 (S): CA 60.988 60.988 60.649 0.339 RESID 82 (S): CB 64.242 64.242 62.674 1.568 RESID 82 (S): H 8.751 8.751 8.534 0.217 RESID 83 (G): N 117.069 117.069 109.604 7.465 RESID 83 (G): C 175.628 175.628 173.446 2.182 RESID 83 (G): CA 46.632 46.632 44.929 1.703 RESID 83 (G): H 10.009 10.009 8.316 1.693 RESID 84 (E): N 120.322 120.322 122.646 -2.324 RESID 84 (E): HA 4.231 4.231 4.419 -0.188 RESID 84 (E): C 178.456 178.456 176.217 2.239 RESID 84 (E): CA 59.727 59.727 56.756 2.971 RESID 84 (E): CB 32.721 32.721 30.402 2.319 RESID 84 (E): H 7.812 7.812 8.661 -0.849 RESID 85 (M): N 117.156 117.156 114.560 2.596 RESID 85 (M): HA 4.569 4.569 4.705 -0.136 RESID 85 (M): C 176.991 176.991 175.024 1.967 RESID 85 (M): CA 53.174 53.174 53.527 -0.353 RESID 85 (M): CB 34.386 34.386 34.759 -0.373 RESID 85 (M): H 8.601 8.601 7.354 1.247 RESID 86 (M): N 119.413 119.413 119.134 0.279 RESID 86 (M): HA 4.273 4.273 4.359 -0.086 RESID 86 (M): C 178.979 178.979 177.384 1.595 RESID 86 (M): CA 58.320 58.320 55.976 2.344 RESID 86 (M): CB 34.339 34.339 32.705 1.634 RESID 86 (M): H 8.413 8.413 8.376 0.037 RESID 87 (K): N 126.834 126.834 122.748 4.086 RESID 87 (K): HA 4.740 4.740 4.031 0.709 RESID 87 (K): C 175.267 175.267 176.702 -1.435 RESID 87 (K): CA 62.461 62.461 61.207 1.254 RESID 87 (K): CB 31.435 31.435 30.260 1.175 RESID 87 (K): H 9.099 9.099 8.843 0.256 RESID 88 (P): HA 4.465 4.465 4.341 0.124 RESID 88 (P): C 180.671 180.671 178.132 2.539 RESID 88 (P): CA 66.743 66.743 65.332 1.411 RESID 88 (P): CB 32.256 32.256 31.282 0.974 RESID 89 (F): N 116.583 116.583 120.114 -3.531 RESID 89 (F): HA 3.647 3.647 4.095 -0.448 RESID 89 (F): C 177.086 177.086 176.993 0.093 RESID 89 (F): CA 61.484 61.484 60.549 0.935 RESID 89 (F): CB 41.510 41.510 38.846 2.664 RESID 89 (F): H 7.102 7.102 7.927 -0.825 RESID 90 (E): N 120.506 120.506 119.716 0.790 RESID 90 (E): HA 3.724 3.724 3.711 0.013 RESID 90 (E): C 179.102 179.102 178.507 0.595 RESID 90 (E): CA 61.857 61.857 59.349 2.509 RESID 90 (E): CB 30.784 30.784 29.105 1.679 RESID 90 (E): H 8.126 8.126 8.671 -0.545 RESID 91 (D): N 118.355 118.355 119.021 -0.666 RESID 91 (D): HA 4.235 4.235 4.368 -0.133 RESID 91 (D): C 180.067 180.067 178.122 1.945 RESID 91 (D): CA 58.304 58.304 57.402 0.902 RESID 91 (D): CB 41.026 41.026 40.706 0.320 RESID 91 (D): H 9.121 9.121 7.954 1.167 RESID 92 (A): N 121.718 121.718 121.454 0.264 RESID 92 (A): HA 4.072 4.072 4.136 -0.064 RESID 92 (A): C 181.131 181.131 179.570 1.561 RESID 92 (A): CA 55.845 55.845 54.980 0.865 RESID 92 (A): CB 20.099 20.099 18.307 1.792 RESID 92 (A): H 7.154 7.154 7.406 -0.252 RESID 93 (V): N 117.315 117.315 117.658 -0.343 RESID 93 (V): HA 3.415 3.415 3.626 -0.211 RESID 93 (V): C 178.908 178.908 177.848 1.060 RESID 93 (V): CA 67.754 67.754 65.579 2.175 RESID 93 (V): CB 32.349 32.349 31.197 1.152 RESID 93 (V): H 7.797 7.797 7.082 0.715 RESID 94 (R): N 116.826 116.826 117.660 -0.834 RESID 94 (R): HA 3.854 3.854 4.128 -0.274 RESID 94 (R): C 177.858 177.858 178.068 -0.210 RESID 94 (R): CA 60.466 60.466 58.566 1.901 RESID 94 (R): CB 31.088 31.088 29.541 1.547 RESID 94 (R): H 8.154 8.154 8.120 0.034 RESID 95 (A): N 118.849 118.849 122.916 -4.067 RESID 95 (A): HA 4.293 4.293 4.188 0.105 RESID 95 (A): C 178.452 178.452 177.890 0.562 RESID 95 (A): CA 53.477 53.477 54.050 -0.573 RESID 95 (A): CB 20.147 20.147 19.018 1.129 RESID 95 (A): H 7.067 7.067 7.496 -0.429 RESID 96 (L): N 120.871 120.871 114.329 6.542 RESID 96 (L): HA 4.514 4.514 4.466 0.048 RESID 96 (L): C 179.045 179.045 175.652 3.393 RESID 96 (L): CA 55.163 55.163 53.990 1.173 RESID 96 (L): CB 44.932 44.932 42.921 2.011 RESID 96 (L): H 7.396 7.396 7.512 -0.116 RESID 97 (K): N 121.289 121.289 119.409 1.880 RESID 97 (K): HA 4.408 4.408 4.493 -0.085 RESID 97 (K): C 178.629 178.629 176.970 1.659 RESID 97 (K): CA 56.294 56.294 54.160 2.134 RESID 97 (K): CB 33.395 33.395 34.351 -0.956 RESID 97 (K): H 8.274 8.274 8.887 -0.613 RESID 98 (I): N 122.343 122.343 124.003 -1.660 RESID 98 (I): HA 3.065 3.065 3.681 -0.616 RESID 98 (I): C 178.406 178.406 176.868 1.538 RESID 98 (I): CA 66.294 66.294 63.362 2.932 RESID 98 (I): CB 38.162 38.162 36.928 1.234 RESID 98 (I): H 8.396 8.396 8.544 -0.148 RESID 99 (G): N 118.074 118.074 116.198 1.876 RESID 99 (G): C 174.605 174.605 174.353 0.252 RESID 99 (G): CA 46.173 46.173 44.526 1.647 RESID 99 (G): H 8.988 8.988 8.775 0.213 RESID 100 (D): N 121.984 121.984 122.619 -0.635 RESID 100 (D): HA 4.795 4.795 4.757 0.038 RESID 100 (D): C 175.344 175.344 175.275 0.069 RESID 100 (D): CA 55.037 55.037 54.711 0.326 RESID 100 (D): CB 43.953 43.953 42.247 1.706 RESID 100 (D): H 7.978 7.978 8.539 -0.561 RESID 101 (I): N 117.483 117.483 120.853 -3.370 RESID 101 (I): HA 5.160 5.160 4.568 0.592 RESID 101 (I): C 178.147 178.147 175.715 2.432 RESID 101 (I): CA 60.336 60.336 60.320 0.016 RESID 101 (I): CB 41.293 41.293 41.242 0.051 RESID 101 (I): H 8.048 8.048 8.238 -0.190 RESID 102 (S): N 126.778 126.778 124.894 1.884 RESID 102 (S): HA 4.526 4.526 4.958 -0.432 RESID 102 (S): C 172.735 172.735 173.012 -0.277 RESID 102 (S): CA 59.441 59.441 56.316 3.125 RESID 102 (S): CB 64.572 64.572 62.969 1.603 RESID 102 (S): H 9.722 9.722 9.121 0.601 RESID 103 (P): HA 4.819 4.819 4.573 0.246 RESID 103 (P): C 176.647 176.647 176.793 -0.146 RESID 103 (P): CA 63.128 63.128 62.490 0.638 RESID 103 (P): CB 33.439 33.439 32.249 1.190 RESID 104 (I): N 120.048 120.048 119.104 0.944 RESID 104 (I): HA 4.307 4.307 4.067 0.240 RESID 104 (I): C 178.021 178.021 176.503 1.518 RESID 104 (I): CA 65.141 65.141 62.489 2.652 RESID 104 (I): CB 38.970 38.970 38.062 0.908 RESID 104 (I): H 8.199 8.199 8.215 -0.016 RESID 105 (V): N 130.676 130.676 128.328 2.348 RESID 105 (V): HA 4.357 4.357 4.417 -0.060 RESID 105 (V): C 175.118 175.118 174.659 0.459 RESID 105 (V): CA 61.807 61.807 61.306 0.501 RESID 105 (V): CB 37.383 37.383 34.178 3.205 RESID 105 (V): H 9.285 9.285 8.804 0.481 RESID 106 (Q): N 128.464 128.464 127.384 1.080 RESID 106 (Q): HA 5.449 5.449 4.666 0.783 RESID 106 (Q): C 176.704 176.704 175.889 0.815 RESID 106 (Q): CA 56.060 56.060 57.029 -0.969 RESID 106 (Q): CB 31.032 31.032 29.196 1.836 RESID 106 (Q): H 8.900 8.900 8.857 0.043 RESID 107 (T): N 116.680 116.680 119.728 -3.048 RESID 107 (T): HA 4.978 4.978 4.748 0.230 RESID 107 (T): C 177.189 177.189 174.643 2.546 RESID 107 (T): CA 61.836 61.836 59.876 1.960 RESID 107 (T): CB 73.663 73.663 70.478 3.184 RESID 107 (T): H 9.275 9.275 8.827 0.448 RESID 108 (D): N 119.651 119.651 121.798 -2.147 RESID 108 (D): HA 4.578 4.578 4.468 0.110 RESID 108 (D): C 179.034 179.034 178.016 1.018 RESID 108 (D): CA 57.955 57.955 58.111 -0.156 RESID 108 (D): CB 42.016 42.016 40.756 1.260 RESID 108 (D): H 8.945 8.945 8.804 0.141 RESID 109 (S): N 114.257 114.257 114.219 0.038 RESID 109 (S): HA 4.642 4.642 4.332 0.310 RESID 109 (S): C 177.224 177.224 174.610 2.614 RESID 109 (S): CA 62.788 62.788 60.562 2.226 RESID 109 (S): CB 64.767 64.767 63.470 1.297 RESID 109 (S): H 8.968 8.968 8.535 0.433 RESID 110 (G): N 111.288 111.288 106.798 4.490 RESID 110 (G): C 169.468 169.468 172.241 -2.773 RESID 110 (G): CA 46.698 46.698 45.210 1.488 RESID 110 (G): H 7.829 7.829 7.883 -0.054 RESID 111 (L): N 122.506 122.506 121.824 0.682 RESID 111 (L): HA 5.371 5.371 5.054 0.317 RESID 111 (L): C 175.948 175.948 175.573 0.375 RESID 111 (L): CA 54.276 54.276 53.954 0.322 RESID 111 (L): CB 45.775 45.775 44.926 0.849 RESID 111 (L): H 8.143 8.143 8.738 -0.595 RESID 112 (H): N 119.518 119.518 122.395 -2.877 RESID 112 (H): HA 6.095 6.095 5.772 0.323 RESID 112 (H): C 179.186 179.186 174.600 4.586 RESID 112 (H): CA 55.380 55.380 54.968 0.412 RESID 112 (H): CB 33.838 33.838 33.680 0.158 RESID 112 (H): H 9.764 9.764 9.123 0.641 RESID 113 (I): N 113.128 113.128 119.456 -6.328 RESID 113 (I): HA 4.459 4.459 4.840 -0.381 RESID 113 (I): C 176.666 176.666 174.231 2.435 RESID 113 (I): CA 64.437 64.437 60.277 4.160 RESID 113 (I): CB 42.736 42.736 40.182 2.554 RESID 113 (I): H 8.117 8.117 8.570 -0.453 RESID 114 (I): N 125.121 125.121 123.718 1.403 RESID 114 (I): HA 4.770 4.770 5.242 -0.472 RESID 114 (I): C 173.792 173.792 174.831 -1.039 RESID 114 (I): CA 61.984 61.984 59.782 2.201 RESID 114 (I): CB 43.683 43.683 42.231 1.452 RESID 114 (I): H 8.604 8.604 8.924 -0.320 RESID 115 (K): N 127.966 127.966 122.508 5.458 RESID 115 (K): HA 5.173 5.173 5.353 -0.180 RESID 115 (K): C 177.267 177.267 174.827 2.440 RESID 115 (K): CA 54.375 54.375 54.258 0.117 RESID 115 (K): CB 36.513 36.513 36.801 -0.288 RESID 115 (K): H 9.075 9.075 9.160 -0.085 RESID 116 (R): N 126.762 126.762 122.929 3.833 RESID 116 (R): HA 4.335 4.335 4.264 0.071 RESID 116 (R): C 176.109 176.109 176.091 0.018 RESID 116 (R): CA 58.823 58.823 56.898 1.925 RESID 116 (R): CB 31.857 31.857 31.252 0.605 RESID 116 (R): H 7.830 7.830 8.475 -0.645 RESID 117 (L): N 128.545 128.545 127.939 0.606 RESID 117 (L): HA 4.623 4.623 4.649 -0.026 RESID 117 (L): C 176.857 176.857 175.738 1.119 RESID 117 (L): CA 55.992 55.992 55.004 0.988 RESID 117 (L): CB 45.139 45.139 43.567 1.572 RESID 117 (L): H 8.534 8.534 8.964 -0.430 N HA C CA CB H RESID 6 (E): 3.592 -0.105 2.189 2.605 0.940 0.690 RESID 7 (K): 6.126 0.367 1.508 0.038 4.086 -0.097 RESID 8 (L): 0.053 -0.516 1.716 1.438 -0.259 -0.159 RESID 9 (R): -2.737 -0.233 1.825 1.755 1.401 -1.120 RESID 10 (A): -0.083 0.066 -0.593 0.368 2.208 -1.001 RESID 11 (A): -1.727 1.241 2.004 0.118 2.396 0.675 RESID 12 (H): -0.421 0.651 -0.123 1.194 5.551 1.592 RESID 13 (L): 5.752 -1.029 -0.098 3.094 -0.698 -0.365 RESID 14 (L): 0.939 -0.380 1.238 0.459 1.366 -0.634 RESID 15 (V): 0.928 0.046 2.091 2.281 1.102 0.800 RESID 16 (K): -1.540 0.060 1.020 2.910 4.701 0.580 RESID 17 (F): -2.823 0.362 -0.364 2.065 0.263 0.964 RESID 18 (S): 3.094 -0.146 4.297 1.329 1.114 0.449 RESID 19 (G): ----- ----- 0.609 1.207 ----- ----- RESID 20 (S): 5.299 -0.123 -0.409 3.999 0.650 -0.162 RESID 21 (R): 5.545 0.038 0.927 1.298 -0.575 0.519 RESID 22 (N): 2.948 0.319 ----- -0.139 0.647 0.749 RESID 23 (P): ----- -0.358 1.030 2.345 -1.121 ----- RESID 24 (V): 9.097 -0.082 2.462 2.656 0.172 1.269 RESID 25 (S): 4.471 -0.503 3.024 4.036 -1.178 0.742 RESID 26 (R): 4.144 0.361 -1.074 0.830 0.791 -0.011 RESID 27 (R): 1.622 -0.380 0.197 0.155 2.563 0.022 RESID 28 (T): 20.568 -0.255 0.890 0.123 -0.608 -0.794 RESID 29 (G): -1.755 ----- 0.889 0.634 ----- -1.056 RESID 30 (D): 0.964 -0.096 2.011 0.423 0.454 -0.335 RESID 31 (S): 0.203 -0.399 4.911 1.631 -2.016 1.074 RESID 32 (T): 3.828 -0.070 2.935 0.848 0.764 -0.088 RESID 33 (A): 0.296 -0.557 0.650 3.057 1.633 -0.146 RESID 34 (D): -2.404 0.142 0.407 0.517 0.296 0.327 RESID 35 (V): 2.886 -0.275 3.301 3.287 0.073 -0.071 RESID 36 (T): 2.530 -0.239 0.890 3.219 0.674 0.655 RESID 37 (Y): 1.288 -0.099 1.159 1.771 2.301 0.472 RESID 38 (E): -3.218 0.310 2.054 2.307 1.626 1.033 RESID 39 (D): 0.482 0.063 1.480 0.986 0.715 -0.040 RESID 40 (A): 3.242 -0.307 0.280 1.174 1.313 0.151 RESID 41 (I): -0.395 -0.105 1.237 -0.845 -0.539 -0.026 RESID 42 (K): 0.747 0.163 2.445 0.873 1.498 -0.711 RESID 43 (E): 1.232 0.308 0.989 0.659 1.077 0.199 RESID 44 (L): 1.078 0.065 1.085 1.008 1.389 -0.164 RESID 45 (Q): 2.183 -0.203 1.201 1.863 0.316 0.693 RESID 46 (K): 1.737 -0.034 2.102 1.674 0.607 -0.257 RESID 47 (W): -2.265 -0.347 0.814 3.211 -0.214 -0.570 RESID 48 (S): 0.851 0.143 1.302 1.971 ----- 0.700 RESID 49 (Q): -1.025 0.203 1.679 0.601 0.593 -0.088 RESID 50 (R): 2.208 -0.285 0.142 1.582 1.578 0.270 RESID 51 (I): 1.181 0.263 3.569 -0.220 2.770 -0.621 RESID 52 (A): 3.373 0.055 2.434 2.229 0.316 0.682 RESID 53 (S): -2.713 0.082 0.404 0.766 0.683 -0.197 RESID 54 (G): 1.604 ----- 0.626 1.568 ----- -0.369 RESID 55 (E): 1.217 -0.093 0.763 1.503 1.419 0.245 RESID 56 (V): 0.180 -0.012 0.551 -0.209 0.831 -0.035 RESID 57 (S): 4.297 0.000 0.719 1.529 1.006 0.581 RESID 58 (F): 0.274 -0.419 0.636 2.651 2.385 0.128 RESID 59 (E): -1.064 0.007 1.505 1.222 1.002 0.590 RESID 60 (E): 3.633 -0.022 1.280 1.241 2.012 0.348 RESID 61 (A): 1.570 0.460 0.521 1.512 2.694 0.826 RESID 62 (A): -0.869 -0.321 1.171 1.427 -0.364 0.177 RESID 63 (S): 1.491 0.401 0.365 1.089 1.380 0.016 RESID 64 (Q): -0.765 -0.234 1.694 0.656 1.649 0.066 RESID 65 (R): -0.446 -0.076 -0.003 -2.227 1.417 -0.796 RESID 66 (S): -1.105 -0.311 1.955 1.460 2.755 0.970 RESID 67 (D): -1.567 0.598 0.208 -0.552 2.372 0.979 RESID 68 (C): 6.209 -0.008 0.680 0.566 1.231 0.268 RESID 69 (G): 5.447 ----- 0.485 1.349 ----- -0.185 RESID 70 (S): 2.135 0.086 2.321 1.231 1.733 1.739 RESID 71 (Y): 7.606 -0.236 0.237 3.098 0.243 0.175 RESID 72 (A): 0.818 -0.176 1.181 0.698 1.059 -1.532 RESID 73 (S): 2.587 0.320 2.345 0.350 0.784 0.356 RESID 74 (G): 2.857 ----- -0.940 3.354 ----- 0.626 RESID 75 (G): 17.529 ----- 2.882 0.531 ----- -0.438 RESID 76 (D): -1.176 -0.125 2.448 2.555 -0.625 -0.499 RESID 77 (L): 4.815 -0.241 1.843 2.656 1.482 0.223 RESID 78 (G): 1.737 ----- -1.413 0.138 ----- 0.992 RESID 79 (F): 0.811 0.829 3.583 -0.267 3.590 0.628 RESID 80 (F): 3.085 0.060 0.514 0.684 1.149 0.238 RESID 81 (S): 0.830 0.320 0.760 -0.051 2.270 -0.354 RESID 82 (S): 2.586 0.156 1.266 0.339 1.568 0.217 RESID 83 (G): 7.465 ----- 2.182 1.703 ----- 1.693 RESID 84 (E): -2.324 -0.188 2.239 2.971 2.319 -0.849 RESID 85 (M): 2.596 -0.136 1.967 -0.353 -0.373 1.247 RESID 86 (M): 0.279 -0.086 1.595 2.344 1.634 0.037 RESID 87 (K): 4.086 0.709 -1.435 1.254 1.175 0.256 RESID 88 (P): ----- 0.124 2.539 1.411 0.974 ----- RESID 89 (F): -3.531 -0.448 0.093 0.935 2.664 -0.825 RESID 90 (E): 0.790 0.013 0.595 2.509 1.679 -0.545 RESID 91 (D): -0.666 -0.133 1.945 0.902 0.320 1.167 RESID 92 (A): 0.264 -0.064 1.561 0.865 1.792 -0.252 RESID 93 (V): -0.343 -0.211 1.060 2.175 1.152 0.715 RESID 94 (R): -0.834 -0.274 -0.210 1.901 1.547 0.034 RESID 95 (A): -4.067 0.105 0.562 -0.573 1.129 -0.429 RESID 96 (L): 6.542 0.048 3.393 1.173 2.011 -0.116 RESID 97 (K): 1.880 -0.085 1.659 2.134 -0.956 -0.613 RESID 98 (I): -1.660 -0.616 1.538 2.932 1.234 -0.148 RESID 99 (G): 1.876 ----- 0.252 1.647 ----- 0.213 RESID 100 (D): -0.635 0.038 0.069 0.326 1.706 -0.561 RESID 101 (I): -3.370 0.592 2.432 0.016 0.051 -0.190 RESID 102 (S): 1.884 -0.432 -0.277 3.125 1.603 0.601 RESID 103 (P): ----- 0.246 -0.146 0.638 1.190 ----- RESID 104 (I): 0.944 0.240 1.518 2.652 0.908 -0.016 RESID 105 (V): 2.348 -0.060 0.459 0.501 3.205 0.481 RESID 106 (Q): 1.080 0.783 0.815 -0.969 1.836 0.043 RESID 107 (T): -3.048 0.230 2.546 1.960 3.184 0.448 RESID 108 (D): -2.147 0.110 1.018 -0.156 1.260 0.141 RESID 109 (S): 0.038 0.310 2.614 2.226 1.297 0.433 RESID 110 (G): 4.490 ----- -2.773 1.488 ----- -0.054 RESID 111 (L): 0.682 0.317 0.375 0.322 0.849 -0.595 RESID 112 (H): -2.877 0.323 4.586 0.412 0.158 0.641 RESID 113 (I): -6.328 -0.381 2.435 4.160 2.554 -0.453 RESID 114 (I): 1.403 -0.472 -1.039 2.201 1.452 -0.320 RESID 115 (K): 5.458 -0.180 2.440 0.117 -0.288 -0.085 RESID 116 (R): 3.833 0.071 0.018 1.925 0.605 -0.645 RESID 117 (L): 0.606 -0.026 1.119 0.988 1.572 -0.430 DATA CS_STAT_INFO N RMS: 3.950 ppm Count: 109 Average Difference: -1.510 +/- 3.666 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 103 Average Difference: 0.003 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.742 ppm Count: 112 Average Difference: -1.207 +/- 1.262 ppm DATA CS_STAT_INFO CA RMS: 1.764 ppm Count: 113 Average Difference: -1.322 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.693 ppm Count: 102 Average Difference: -1.192 +/- 1.208 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 109 Average Difference: -0.128 +/- 0.621 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (S): N 117.478 117.478 116.762 0.716 RESID 5 (S): HA 4.393 4.393 4.377 0.016 RESID 5 (S): C 175.466 175.466 174.706 0.760 RESID 5 (S): CA 59.622 59.622 60.091 -0.469 RESID 5 (S): CB 64.896 64.896 63.263 1.633 RESID 5 (S): H 8.317 8.317 8.261 0.056 RESID 6 (E): N 123.783 123.783 118.991 4.792 RESID 6 (E): HA 4.278 4.278 4.484 -0.206 RESID 6 (E): C 177.189 177.189 175.352 1.837 RESID 6 (E): CA 57.791 57.791 55.259 2.532 RESID 6 (E): CB 31.568 31.568 31.232 0.336 RESID 6 (E): H 8.359 8.359 7.739 0.620 RESID 7 (K): N 122.875 122.875 117.951 4.924 RESID 7 (K): HA 4.514 4.514 4.351 0.163 RESID 7 (K): C 176.557 176.557 175.345 1.212 RESID 7 (K): CA 56.826 56.826 56.898 -0.072 RESID 7 (K): CB 35.393 35.393 32.145 3.248 RESID 7 (K): H 8.193 8.193 8.498 -0.305 RESID 8 (L): N 123.258 123.258 123.704 -0.446 RESID 8 (L): HA 4.394 4.394 4.705 -0.311 RESID 8 (L): C 175.699 175.699 173.692 2.007 RESID 8 (L): CA 54.542 54.542 53.477 1.065 RESID 8 (L): CB 46.512 46.512 47.341 -0.829 RESID 8 (L): H 8.265 8.265 8.961 -0.696 RESID 9 (R): N 117.197 117.197 118.570 -1.373 RESID 9 (R): HA 4.604 4.604 3.511 1.093 RESID 9 (R): C 175.633 175.633 173.481 2.152 RESID 9 (R): CA 57.175 57.175 54.939 2.236 RESID 9 (R): CB 35.420 35.420 32.533 2.887 RESID 9 (R): H 7.759 7.759 8.464 -0.705 RESID 10 (A): N 126.954 126.954 127.037 -0.083 RESID 10 (A): HA 5.140 5.140 4.962 0.178 RESID 10 (A): C 174.004 174.004 174.846 -0.842 RESID 10 (A): CA 51.867 51.867 51.600 0.267 RESID 10 (A): CB 25.007 25.007 22.990 2.017 RESID 10 (A): H 7.637 7.637 8.486 -0.849 RESID 11 (A): N 122.081 122.081 122.904 -0.823 RESID 11 (A): HA 5.790 5.790 4.521 1.269 RESID 11 (A): C 177.446 177.446 175.242 2.204 RESID 11 (A): CA 50.276 50.276 50.262 0.014 RESID 11 (A): CB 23.621 23.621 20.910 2.711 RESID 11 (A): H 8.991 8.991 8.619 0.372 RESID 12 (H): N 118.002 118.002 118.343 -0.341 RESID 12 (H): HA 6.129 6.129 5.640 0.489 RESID 12 (H): C 172.689 172.689 172.787 -0.098 RESID 12 (H): CA 55.096 55.096 53.673 1.423 RESID 12 (H): CB 38.732 38.732 33.371 5.361 RESID 12 (H): H 9.489 9.489 7.804 1.685 RESID 13 (L): N 126.276 126.276 120.806 5.470 RESID 13 (L): HA 3.906 3.906 4.954 -1.048 RESID 13 (L): C 174.163 174.163 174.379 -0.216 RESID 13 (L): CA 56.703 56.703 53.673 3.030 RESID 13 (L): CB 45.567 45.567 46.460 -0.893 RESID 13 (L): H 8.866 8.866 9.097 -0.231 RESID 14 (L): N 127.134 127.134 126.447 0.687 RESID 14 (L): HA 4.738 4.738 5.181 -0.443 RESID 14 (L): C 175.626 175.626 174.606 1.020 RESID 14 (L): CA 53.603 53.603 52.984 0.619 RESID 14 (L): CB 45.695 45.695 44.172 1.523 RESID 14 (L): H 7.762 7.762 8.487 -0.725 RESID 15 (V): N 129.450 129.450 128.454 0.996 RESID 15 (V): HA 4.410 4.410 4.445 -0.035 RESID 15 (V): C 177.055 177.055 174.885 2.170 RESID 15 (V): CA 62.841 62.841 60.386 2.455 RESID 15 (V): CB 34.389 34.389 34.738 -0.349 RESID 15 (V): H 9.667 9.667 8.868 0.799 RESID 16 (K): N 127.188 127.188 126.683 0.505 RESID 16 (K): HA 4.482 4.482 4.510 -0.028 RESID 16 (K): C 176.034 176.034 175.440 0.594 RESID 16 (K): CA 58.166 58.166 55.240 2.926 RESID 16 (K): CB 37.794 37.794 34.612 3.182 RESID 16 (K): H 9.138 9.138 8.505 0.633 RESID 17 (F): N 117.138 117.138 120.215 -3.077 RESID 17 (F): HA 5.254 5.254 5.038 0.216 RESID 17 (F): C 176.588 176.588 177.401 -0.813 RESID 17 (F): CA 57.588 57.588 55.119 2.469 RESID 17 (F): CB 40.359 40.359 40.448 -0.089 RESID 17 (F): H 8.617 8.617 8.170 0.447 RESID 18 (S): N 120.047 120.047 116.938 3.109 RESID 18 (S): HA 4.019 4.019 4.186 -0.167 RESID 18 (S): C 180.099 180.099 175.859 4.240 RESID 18 (S): CA 62.865 62.865 61.768 1.097 RESID 18 (S): CB 64.300 64.300 62.814 1.486 RESID 18 (S): H 9.437 9.437 9.224 0.213 RESID 19 (G): C 175.458 175.458 174.325 1.133 RESID 19 (G): CA 45.782 45.782 44.711 1.071 RESID 20 (S): N 120.550 120.550 114.715 5.835 RESID 20 (S): HA 3.839 3.839 4.096 -0.257 RESID 20 (S): C 174.702 174.702 175.288 -0.586 RESID 20 (S): CA 62.099 62.099 58.184 3.915 RESID 20 (S): CB 65.081 65.081 63.639 1.442 RESID 20 (S): H 7.236 7.236 7.266 -0.030 RESID 21 (R): N 123.998 123.998 122.069 1.929 RESID 21 (R): HA 4.063 4.063 4.042 0.021 RESID 21 (R): C 177.005 177.005 176.178 0.827 RESID 21 (R): CA 59.595 59.595 58.143 1.452 RESID 21 (R): CB 30.106 30.106 30.434 -0.328 RESID 21 (R): H 8.544 8.544 8.306 0.238 RESID 22 (N): N 116.403 116.403 116.091 0.312 RESID 22 (N): HA 5.264 5.264 5.014 0.250 RESID 22 (N): CA 50.820 50.820 50.799 0.021 RESID 22 (N): CB 40.496 40.496 39.996 0.500 RESID 22 (N): H 8.412 8.412 7.728 0.684 RESID 23 (P): HA 4.338 4.338 4.611 -0.273 RESID 23 (P): C 176.381 176.381 175.270 1.111 RESID 23 (P): CA 64.564 64.564 62.465 2.099 RESID 23 (P): CB 29.310 29.310 29.894 -0.584 RESID 24 (V): N 126.905 126.905 115.147 11.758 RESID 24 (V): HA 4.348 4.348 5.011 -0.663 RESID 24 (V): C 176.393 176.393 174.227 2.166 RESID 24 (V): CA 62.839 62.839 58.963 3.876 RESID 24 (V): CB 35.986 35.986 35.355 0.631 RESID 24 (V): H 8.810 8.810 7.427 1.383 RESID 25 (S): N 121.164 121.164 117.089 4.075 RESID 25 (S): HA 4.296 4.296 4.881 -0.585 RESID 25 (S): C 178.264 178.264 175.022 3.242 RESID 25 (S): CA 59.682 59.682 55.645 4.037 RESID 25 (S): CB 64.553 64.553 65.912 -1.359 RESID 25 (S): H 8.657 8.657 8.004 0.653 RESID 26 (R): N 129.578 129.578 125.329 4.249 RESID 26 (R): HA 4.344 4.344 3.985 0.359 RESID 26 (R): C 176.541 176.541 177.788 -1.247 RESID 26 (R): CA 57.260 57.260 56.880 0.380 RESID 26 (R): CB 29.882 29.882 29.148 0.734 RESID 26 (R): H 8.837 8.837 8.959 -0.122 RESID 27 (R): N 119.514 119.514 116.516 2.998 RESID 27 (R): HA 3.790 3.790 4.272 -0.482 RESID 27 (R): C 177.905 177.905 177.719 0.186 RESID 27 (R): CA 58.816 58.816 58.497 0.319 RESID 27 (R): CB 33.064 33.064 30.513 2.551 RESID 27 (R): H 7.439 7.439 7.614 -0.175 RESID 28 (T): N 127.221 127.221 106.543 20.678 RESID 28 (T): HA 4.258 4.258 4.476 -0.218 RESID 28 (T): C 177.078 177.078 176.049 1.029 RESID 28 (T): CA 62.291 62.291 62.052 0.239 RESID 28 (T): CB 71.224 71.224 71.942 -0.718 RESID 28 (T): H 7.088 7.088 7.666 -0.578 RESID 29 (G): N 110.483 110.483 111.174 -0.691 RESID 29 (G): C 174.471 174.471 173.371 1.100 RESID 29 (G): CA 46.469 46.469 45.461 1.008 RESID 29 (G): H 7.678 7.678 8.762 -1.084 RESID 30 (D): N 120.302 120.302 119.380 0.922 RESID 30 (D): HA 4.763 4.763 4.824 -0.061 RESID 30 (D): C 177.147 177.147 174.796 2.351 RESID 30 (D): CA 54.763 54.763 52.995 1.768 RESID 30 (D): CB 42.950 42.950 42.593 0.357 RESID 30 (D): H 8.128 8.128 7.942 0.186 RESID 31 (S): N 113.726 113.726 114.805 -1.079 RESID 31 (S): HA 4.629 4.629 4.833 -0.204 RESID 31 (S): C 178.127 178.127 174.694 3.433 RESID 31 (S): CA 58.869 58.869 59.812 -0.943 RESID 31 (S): CB 64.796 64.796 63.884 0.912 RESID 31 (S): H 8.633 8.633 8.491 0.142 RESID 32 (T): N 120.655 120.655 117.536 3.119 RESID 32 (T): HA 4.589 4.589 4.762 -0.173 RESID 32 (T): C 176.368 176.368 173.746 2.622 RESID 32 (T): CA 62.892 62.892 61.131 1.761 RESID 32 (T): CB 69.624 69.624 68.837 0.787 RESID 32 (T): H 8.397 8.397 8.794 -0.397 RESID 33 (A): N 124.923 124.923 124.426 0.497 RESID 33 (A): HA 3.795 3.795 4.301 -0.506 RESID 33 (A): C 177.708 177.708 176.744 0.964 RESID 33 (A): CA 55.828 55.828 52.941 2.886 RESID 33 (A): CB 19.849 19.849 17.314 2.535 RESID 33 (A): H 8.251 8.251 8.703 -0.452 RESID 34 (D): N 114.016 114.016 117.615 -3.599 RESID 34 (D): HA 4.731 4.731 4.675 0.056 RESID 34 (D): C 176.973 176.973 176.940 0.033 RESID 34 (D): CA 54.581 54.581 53.972 0.609 RESID 34 (D): CB 41.900 41.900 41.962 -0.062 RESID 34 (D): H 8.398 8.398 8.213 0.185 RESID 35 (V): N 123.637 123.637 121.599 2.038 RESID 35 (V): HA 4.260 4.260 4.386 -0.126 RESID 35 (V): C 177.725 177.725 174.476 3.249 RESID 35 (V): CA 63.492 63.492 61.287 2.205 RESID 35 (V): CB 33.757 33.757 34.126 -0.369 RESID 35 (V): H 7.323 7.323 7.615 -0.292 RESID 36 (T): N 121.552 121.552 118.224 3.328 RESID 36 (T): HA 4.642 4.642 4.786 -0.144 RESID 36 (T): C 176.268 176.268 175.154 1.114 RESID 36 (T): CA 62.597 62.597 59.559 3.038 RESID 36 (T): CB 72.388 72.388 71.612 0.776 RESID 36 (T): H 9.078 9.078 7.942 1.136 RESID 37 (Y): N 122.486 122.486 120.528 1.958 RESID 37 (Y): HA 3.434 3.434 3.511 -0.077 RESID 37 (Y): C 177.216 177.216 176.980 0.236 RESID 37 (Y): CA 63.041 63.041 60.989 2.053 RESID 37 (Y): CB 39.494 39.494 36.742 2.752 RESID 37 (Y): H 9.247 9.247 8.814 0.433 RESID 38 (E): N 116.626 116.626 119.116 -2.490 RESID 38 (E): HA 3.679 3.679 3.455 0.224 RESID 38 (E): C 180.453 180.453 178.595 1.858 RESID 38 (E): CA 61.445 61.445 59.650 1.795 RESID 38 (E): CB 30.159 30.159 28.172 1.987 RESID 38 (E): H 8.782 8.782 8.053 0.729 RESID 39 (D): N 120.670 120.670 119.902 0.768 RESID 39 (D): HA 4.372 4.372 4.280 0.092 RESID 39 (D): C 180.015 180.015 178.248 1.767 RESID 39 (D): CA 58.219 58.219 57.118 1.101 RESID 39 (D): CB 41.234 41.234 40.840 0.394 RESID 39 (D): H 7.916 7.916 7.452 0.464 RESID 40 (A): N 126.126 126.126 121.931 4.195 RESID 40 (A): HA 3.840 3.840 4.045 -0.205 RESID 40 (A): C 179.923 179.923 179.511 0.412 RESID 40 (A): CA 56.345 56.345 55.296 1.049 RESID 40 (A): CB 19.853 19.853 18.810 1.043 RESID 40 (A): H 8.318 8.318 8.048 0.270 RESID 41 (I): N 118.850 118.850 118.752 0.098 RESID 41 (I): HA 3.468 3.468 3.563 -0.095 RESID 41 (I): C 179.106 179.106 178.126 0.980 RESID 41 (I): CA 64.379 64.379 65.104 -0.725 RESID 41 (I): CB 37.291 37.291 37.808 -0.517 RESID 41 (I): H 8.151 8.151 8.031 0.120 RESID 42 (K): N 120.585 120.585 118.574 2.011 RESID 42 (K): HA 3.984 3.984 3.845 0.139 RESID 42 (K): C 180.883 180.883 178.660 2.223 RESID 42 (K): CA 60.885 60.885 59.994 0.891 RESID 42 (K): CB 33.541 33.541 31.954 1.587 RESID 42 (K): H 7.519 7.519 8.124 -0.605 RESID 43 (E): N 121.167 121.167 120.197 0.970 RESID 43 (E): HA 4.316 4.316 4.005 0.311 RESID 43 (E): C 179.969 179.969 178.880 1.089 RESID 43 (E): CA 60.006 60.006 59.409 0.597 RESID 43 (E): CB 30.741 30.741 29.556 1.185 RESID 43 (E): H 7.911 7.911 7.683 0.228 RESID 44 (L): N 121.081 121.081 120.103 0.978 RESID 44 (L): HA 4.191 4.191 4.201 -0.010 RESID 44 (L): C 180.778 180.778 179.891 0.887 RESID 44 (L): CA 58.933 58.933 58.435 0.498 RESID 44 (L): CB 42.885 42.885 41.568 1.317 RESID 44 (L): H 8.424 8.424 7.720 0.704 RESID 45 (Q): N 121.129 121.129 119.450 1.679 RESID 45 (Q): HA 4.029 4.029 4.195 -0.166 RESID 45 (Q): C 179.911 179.911 178.853 1.058 RESID 45 (Q): CA 60.359 60.359 58.347 2.012 RESID 45 (Q): CB 29.022 29.022 28.419 0.603 RESID 45 (Q): H 8.971 8.971 8.340 0.631 RESID 46 (K): N 121.830 121.830 120.997 0.833 RESID 46 (K): HA 4.007 4.007 3.998 0.009 RESID 46 (K): C 180.898 180.898 178.892 2.006 RESID 46 (K): CA 60.644 60.644 59.499 1.145 RESID 46 (K): CB 32.464 32.464 32.135 0.329 RESID 46 (K): H 7.769 7.769 7.786 -0.017 RESID 47 (W): N 119.737 119.737 120.921 -1.184 RESID 47 (W): HA 3.956 3.956 4.213 -0.257 RESID 47 (W): C 179.173 179.173 178.198 0.975 RESID 47 (W): CA 63.046 63.046 60.020 3.026 RESID 47 (W): CB 29.615 29.615 29.642 -0.027 RESID 47 (W): H 8.002 8.002 8.572 -0.570 RESID 48 (S): N 114.940 114.940 113.882 1.058 RESID 48 (S): HA 4.072 4.072 4.005 0.067 RESID 48 (S): C 178.249 178.249 177.027 1.222 RESID 48 (S): CA 63.707 63.707 61.728 1.979 RESID 48 (S): H 8.901 8.901 8.706 0.195 RESID 49 (Q): N 121.411 121.411 122.686 -1.275 RESID 49 (Q): HA 4.197 4.197 4.026 0.171 RESID 49 (Q): C 179.809 179.809 178.061 1.748 RESID 49 (Q): CA 59.859 59.859 59.095 0.764 RESID 49 (Q): CB 29.193 29.193 28.625 0.569 RESID 49 (Q): H 7.950 7.950 7.631 0.319 RESID 50 (R): N 121.809 121.809 119.882 1.927 RESID 50 (R): HA 4.051 4.051 4.287 -0.236 RESID 50 (R): C 179.464 179.464 179.296 0.168 RESID 50 (R): CA 61.047 61.047 59.649 1.398 RESID 50 (R): CB 31.993 31.993 30.429 1.564 RESID 50 (R): H 7.834 7.834 7.897 -0.063 RESID 51 (I): N 120.569 120.569 118.476 2.093 RESID 51 (I): HA 4.488 4.488 4.178 0.310 RESID 51 (I): C 181.848 181.848 178.030 3.818 RESID 51 (I): CA 64.563 64.563 64.622 -0.059 RESID 51 (I): CB 40.693 40.693 37.886 2.807 RESID 51 (I): H 8.127 8.127 8.665 -0.538 RESID 52 (A): N 124.538 124.538 120.989 3.549 RESID 52 (A): HA 4.209 4.209 4.166 0.043 RESID 52 (A): C 181.120 181.120 178.721 2.399 RESID 52 (A): CA 56.419 56.419 54.148 2.271 RESID 52 (A): CB 19.416 19.416 19.190 0.226 RESID 52 (A): H 8.526 8.526 7.545 0.981 RESID 53 (S): N 111.097 111.097 113.711 -2.614 RESID 53 (S): HA 4.428 4.428 4.355 0.073 RESID 53 (S): C 176.608 176.608 176.181 0.427 RESID 53 (S): CA 60.248 60.248 59.420 0.827 RESID 53 (S): CB 65.098 65.098 64.567 0.531 RESID 53 (S): H 8.124 8.124 8.402 -0.278 RESID 54 (G): N 110.581 110.581 109.459 1.122 RESID 54 (G): C 175.699 175.699 175.075 0.624 RESID 54 (G): CA 46.431 46.431 44.833 1.598 RESID 54 (G): H 7.904 7.904 8.297 -0.393 RESID 55 (E): N 122.231 122.231 120.600 1.631 RESID 55 (E): HA 4.003 4.003 4.075 -0.072 RESID 55 (E): C 177.647 177.647 176.854 0.793 RESID 55 (E): CA 60.088 60.088 58.714 1.375 RESID 55 (E): CB 31.623 31.623 30.185 1.438 RESID 55 (E): H 8.204 8.204 8.025 0.179 RESID 56 (V): N 111.615 111.615 111.082 0.533 RESID 56 (V): HA 4.579 4.579 4.497 0.082 RESID 56 (V): C 175.225 175.225 174.658 0.567 RESID 56 (V): CA 59.684 59.684 59.815 -0.131 RESID 56 (V): CB 36.533 36.533 35.917 0.616 RESID 56 (V): H 7.274 7.274 7.420 -0.146 RESID 57 (S): N 119.532 119.532 114.092 5.440 RESID 57 (S): HA 4.692 4.692 4.746 -0.054 RESID 57 (S): C 176.092 176.092 175.437 0.655 RESID 57 (S): CA 58.189 58.189 57.111 1.077 RESID 57 (S): CB 66.447 66.447 65.159 1.288 RESID 57 (S): H 8.637 8.637 8.144 0.493 RESID 58 (F): N 123.609 123.609 121.883 1.726 RESID 58 (F): HA 3.654 3.654 4.275 -0.621 RESID 58 (F): C 177.469 177.469 176.809 0.660 RESID 58 (F): CA 63.857 63.857 60.571 3.286 RESID 58 (F): CB 40.966 40.966 38.828 2.138 RESID 58 (F): H 9.326 9.326 8.973 0.353 RESID 59 (E): N 116.994 116.994 118.479 -1.485 RESID 59 (E): HA 4.205 4.205 4.240 -0.035 RESID 59 (E): C 180.852 180.852 178.996 1.856 RESID 59 (E): CA 61.367 61.367 59.902 1.465 RESID 59 (E): CB 29.830 29.830 29.200 0.630 RESID 59 (E): H 9.464 9.464 8.776 0.688 RESID 60 (E): N 122.452 122.452 119.387 3.065 RESID 60 (E): HA 4.023 4.023 4.069 -0.046 RESID 60 (E): C 179.899 179.899 178.268 1.631 RESID 60 (E): CA 60.013 60.013 59.121 0.892 RESID 60 (E): CB 31.185 31.185 29.069 2.116 RESID 60 (E): H 7.978 7.978 7.839 0.139 RESID 61 (A): N 123.053 123.053 121.650 1.403 RESID 61 (A): HA 3.581 3.581 3.186 0.395 RESID 61 (A): C 179.854 179.854 179.299 0.555 RESID 61 (A): CA 55.881 55.881 54.187 1.694 RESID 61 (A): CB 20.060 20.060 17.436 2.624 RESID 61 (A): H 8.157 8.157 7.118 1.039 RESID 62 (A): N 120.029 120.029 120.290 -0.261 RESID 62 (A): HA 3.552 3.552 4.017 -0.465 RESID 62 (A): C 181.080 181.080 179.842 1.238 RESID 62 (A): CA 56.418 56.418 55.013 1.405 RESID 62 (A): CB 18.042 18.042 18.459 -0.417 RESID 62 (A): H 8.540 8.540 8.532 0.008 RESID 63 (S): N 113.010 113.010 111.443 1.567 RESID 63 (S): HA 4.766 4.766 4.359 0.407 RESID 63 (S): C 176.299 176.299 175.777 0.522 RESID 63 (S): CA 62.414 62.414 61.476 0.938 RESID 63 (S): CB 64.687 64.687 63.507 1.180 RESID 63 (S): H 8.013 8.013 7.818 0.195 RESID 64 (Q): N 115.830 115.830 115.610 0.220 RESID 64 (Q): HA 4.130 4.130 4.401 -0.271 RESID 64 (Q): C 178.579 178.579 176.913 1.666 RESID 64 (Q): CA 58.366 58.366 57.182 1.183 RESID 64 (Q): CB 31.376 31.376 29.624 1.752 RESID 64 (Q): H 7.496 7.496 7.462 0.034 RESID 65 (R): N 115.716 115.716 117.883 -2.167 RESID 65 (R): HA 4.461 4.461 4.547 -0.086 RESID 65 (R): C 176.601 176.601 176.736 -0.135 RESID 65 (R): CA 52.631 52.631 55.011 -2.380 RESID 65 (R): CB 32.656 32.656 31.098 1.558 RESID 65 (R): H 7.693 7.693 8.589 -0.896 RESID 66 (S): N 114.680 114.680 116.188 -1.508 RESID 66 (S): HA 4.222 4.222 4.627 -0.405 RESID 66 (S): C 177.034 177.034 174.954 2.080 RESID 66 (S): CA 59.677 59.677 58.338 1.339 RESID 66 (S): CB 65.786 65.786 63.247 2.539 RESID 66 (S): H 8.528 8.528 7.627 0.901 RESID 67 (D): N 123.612 123.612 125.563 -1.951 RESID 67 (D): HA 4.899 4.899 4.303 0.596 RESID 67 (D): C 176.674 176.674 176.974 -0.300 RESID 67 (D): CA 55.991 55.991 56.364 -0.373 RESID 67 (D): CB 43.657 43.657 41.255 2.402 RESID 67 (D): H 9.645 9.645 8.906 0.739 RESID 68 (C): N 124.716 124.716 117.684 7.032 RESID 68 (C): HA 4.445 4.445 4.472 -0.027 RESID 68 (C): C 177.747 177.747 177.269 0.478 RESID 68 (C): CA 60.118 60.118 60.722 -0.604 RESID 68 (C): CB 30.459 30.459 28.682 1.777 RESID 68 (C): H 7.903 7.903 7.952 -0.049 RESID 69 (G): N 118.503 118.503 110.624 7.879 RESID 69 (G): C 175.872 175.872 175.676 0.196 RESID 69 (G): CA 48.942 48.942 47.358 1.584 RESID 69 (G): H 8.811 8.811 9.051 -0.240 RESID 70 (S): N 120.316 120.316 118.259 2.057 RESID 70 (S): HA 4.245 4.245 4.161 0.084 RESID 70 (S): C 178.404 178.404 176.078 2.326 RESID 70 (S): CA 61.611 61.611 60.471 1.139 RESID 70 (S): CB 64.297 64.297 62.389 1.908 RESID 70 (S): H 9.556 9.556 8.431 1.125 RESID 71 (Y): N 129.376 129.376 122.142 7.234 RESID 71 (Y): HA 4.031 4.031 4.333 -0.302 RESID 71 (Y): C 177.613 177.613 177.357 0.256 RESID 71 (Y): CA 62.392 62.392 59.208 3.184 RESID 71 (Y): CB 36.797 36.797 36.674 0.123 RESID 71 (Y): H 8.584 8.584 8.452 0.132 RESID 72 (A): N 122.673 122.673 121.748 0.925 RESID 72 (A): HA 3.645 3.645 3.784 -0.139 RESID 72 (A): C 179.011 179.011 177.610 1.401 RESID 72 (A): CA 54.290 54.290 53.489 0.801 RESID 72 (A): CB 19.121 19.121 18.150 0.971 RESID 72 (A): H 5.645 5.645 7.323 -1.678 RESID 73 (S): N 114.496 114.496 111.913 2.583 RESID 73 (S): HA 4.782 4.782 4.509 0.273 RESID 73 (S): C 177.320 177.320 175.054 2.266 RESID 73 (S): CA 57.287 57.287 56.960 0.327 RESID 73 (S): CB 64.538 64.538 64.125 0.413 RESID 73 (S): H 7.654 7.654 7.397 0.257 RESID 74 (G): N 112.182 112.182 108.749 3.433 RESID 74 (G): C 174.379 174.379 175.185 -0.806 RESID 74 (G): CA 48.434 48.434 45.190 3.244 RESID 74 (G): H 7.933 7.933 7.513 0.420 RESID 75 (G): N 126.463 126.463 109.003 17.460 RESID 75 (G): C 175.121 175.121 172.801 2.320 RESID 75 (G): CA 46.072 46.072 45.249 0.823 RESID 75 (G): H 7.994 7.994 8.442 -0.448 RESID 76 (D): N 118.815 118.815 120.314 -1.499 RESID 76 (D): HA 4.414 4.414 4.576 -0.162 RESID 76 (D): C 177.362 177.362 174.709 2.653 RESID 76 (D): CA 56.123 56.123 53.600 2.523 RESID 76 (D): CB 42.451 42.451 42.875 -0.424 RESID 76 (D): H 6.956 6.956 7.763 -0.807 RESID 77 (L): N 128.720 128.720 124.285 4.435 RESID 77 (L): HA 4.355 4.355 4.593 -0.238 RESID 77 (L): C 179.412 179.412 177.541 1.871 RESID 77 (L): CA 56.134 56.134 53.485 2.649 RESID 77 (L): CB 44.842 44.842 43.364 1.478 RESID 77 (L): H 8.694 8.694 8.518 0.176 RESID 78 (G): N 109.695 109.695 107.914 1.781 RESID 78 (G): C 173.473 173.473 174.867 -1.394 RESID 78 (G): CA 45.346 45.346 45.226 0.120 RESID 78 (G): H 8.682 8.682 7.673 1.009 RESID 79 (F): N 115.646 115.646 115.374 0.272 RESID 79 (F): HA 5.219 5.219 3.939 1.280 RESID 79 (F): C 178.904 178.904 174.528 4.376 RESID 79 (F): CA 59.456 59.456 59.790 -0.334 RESID 79 (F): CB 41.817 41.817 37.860 3.957 RESID 79 (F): H 8.203 8.203 7.438 0.765 RESID 80 (F): N 119.508 119.508 117.420 2.088 RESID 80 (F): HA 5.137 5.137 5.058 0.079 RESID 80 (F): C 174.331 174.331 174.585 -0.254 RESID 80 (F): CA 56.896 56.896 55.247 1.649 RESID 80 (F): CB 42.463 42.463 40.729 1.734 RESID 80 (F): H 9.112 9.112 8.597 0.515 RESID 81 (S): N 116.578 116.578 116.910 -0.332 RESID 81 (S): HA 4.957 4.957 4.632 0.325 RESID 81 (S): C 176.191 176.191 175.325 0.866 RESID 81 (S): CA 58.065 58.065 58.503 -0.438 RESID 81 (S): CB 66.514 66.514 63.596 2.918 RESID 81 (S): H 8.930 8.930 8.571 0.359 RESID 82 (S): N 118.715 118.715 118.877 -0.162 RESID 82 (S): HA 4.420 4.420 4.429 -0.009 RESID 82 (S): C 176.946 176.946 175.220 1.726 RESID 82 (S): CA 60.988 60.988 60.421 0.567 RESID 82 (S): CB 64.242 64.242 63.397 0.845 RESID 82 (S): H 8.751 8.751 8.814 -0.063 RESID 83 (G): N 117.069 117.069 106.811 10.258 RESID 83 (G): C 175.628 175.628 173.531 2.097 RESID 83 (G): CA 46.632 46.632 44.834 1.798 RESID 83 (G): H 10.009 10.009 7.845 2.164 RESID 84 (E): N 120.322 120.322 121.940 -1.618 RESID 84 (E): HA 4.231 4.231 4.316 -0.085 RESID 84 (E): C 178.456 178.456 176.526 1.930 RESID 84 (E): CA 59.727 59.727 56.722 3.005 RESID 84 (E): CB 32.721 32.721 30.448 2.273 RESID 84 (E): H 7.812 7.812 8.027 -0.215 RESID 85 (M): N 117.156 117.156 117.003 0.153 RESID 85 (M): HA 4.569 4.569 4.520 0.049 RESID 85 (M): C 176.991 176.991 175.676 1.315 RESID 85 (M): CA 53.174 53.174 54.408 -1.234 RESID 85 (M): CB 34.386 34.386 33.361 1.025 RESID 85 (M): H 8.601 8.601 7.641 0.960 RESID 86 (M): N 119.413 119.413 119.862 -0.449 RESID 86 (M): HA 4.273 4.273 4.495 -0.222 RESID 86 (M): C 178.979 178.979 177.813 1.166 RESID 86 (M): CA 58.320 58.320 55.095 3.225 RESID 86 (M): CB 34.339 34.339 33.072 1.267 RESID 86 (M): H 8.413 8.413 8.149 0.264 RESID 87 (K): N 126.834 126.834 124.476 2.358 RESID 87 (K): HA 4.740 4.740 4.011 0.729 RESID 87 (K): C 175.267 175.267 176.741 -1.474 RESID 87 (K): CA 62.461 62.461 61.698 0.763 RESID 87 (K): CB 31.435 31.435 30.351 1.084 RESID 87 (K): H 9.099 9.099 8.898 0.201 RESID 88 (P): HA 4.465 4.465 4.303 0.162 RESID 88 (P): C 180.671 180.671 178.712 1.959 RESID 88 (P): CA 66.743 66.743 65.547 1.196 RESID 88 (P): CB 32.256 32.256 31.612 0.644 RESID 89 (F): N 116.583 116.583 119.208 -2.625 RESID 89 (F): HA 3.647 3.647 4.126 -0.479 RESID 89 (F): C 177.086 177.086 177.116 -0.030 RESID 89 (F): CA 61.484 61.484 60.739 0.745 RESID 89 (F): CB 41.510 41.510 39.318 2.192 RESID 89 (F): H 7.102 7.102 7.830 -0.728 RESID 90 (E): N 120.506 120.506 120.131 0.375 RESID 90 (E): HA 3.724 3.724 3.751 -0.027 RESID 90 (E): C 179.102 179.102 178.715 0.387 RESID 90 (E): CA 61.857 61.857 59.361 2.496 RESID 90 (E): CB 30.784 30.784 29.136 1.648 RESID 90 (E): H 8.126 8.126 8.796 -0.670 RESID 91 (D): N 118.355 118.355 118.900 -0.545 RESID 91 (D): HA 4.235 4.235 4.364 -0.129 RESID 91 (D): C 180.067 180.067 178.162 1.905 RESID 91 (D): CA 58.304 58.304 57.395 0.909 RESID 91 (D): CB 41.026 41.026 40.779 0.247 RESID 91 (D): H 9.121 9.121 8.475 0.646 RESID 92 (A): N 121.718 121.718 121.039 0.679 RESID 92 (A): HA 4.072 4.072 4.122 -0.050 RESID 92 (A): C 181.131 181.131 179.495 1.636 RESID 92 (A): CA 55.845 55.845 54.805 1.040 RESID 92 (A): CB 20.099 20.099 18.344 1.755 RESID 92 (A): H 7.154 7.154 7.312 -0.158 RESID 93 (V): N 117.315 117.315 117.887 -0.572 RESID 93 (V): HA 3.415 3.415 3.623 -0.208 RESID 93 (V): C 178.908 178.908 178.044 0.864 RESID 93 (V): CA 67.754 67.754 65.981 1.773 RESID 93 (V): CB 32.349 32.349 31.370 0.979 RESID 93 (V): H 7.797 7.797 7.030 0.767 RESID 94 (R): N 116.826 116.826 118.578 -1.752 RESID 94 (R): HA 3.854 3.854 4.095 -0.241 RESID 94 (R): C 177.858 177.858 177.512 0.346 RESID 94 (R): CA 60.466 60.466 58.568 1.899 RESID 94 (R): CB 31.088 31.088 29.651 1.437 RESID 94 (R): H 8.154 8.154 7.847 0.307 RESID 95 (A): N 118.849 118.849 120.627 -1.778 RESID 95 (A): HA 4.293 4.293 4.228 0.065 RESID 95 (A): C 178.452 178.452 177.800 0.652 RESID 95 (A): CA 53.477 53.477 53.601 -0.124 RESID 95 (A): CB 20.147 20.147 19.208 0.939 RESID 95 (A): H 7.067 7.067 7.513 -0.446 RESID 96 (L): N 120.871 120.871 114.698 6.173 RESID 96 (L): HA 4.514 4.514 4.626 -0.112 RESID 96 (L): C 179.045 179.045 175.529 3.516 RESID 96 (L): CA 55.163 55.163 53.033 2.130 RESID 96 (L): CB 44.932 44.932 42.897 2.035 RESID 96 (L): H 7.396 7.396 7.295 0.101 RESID 97 (K): N 121.289 121.289 120.227 1.062 RESID 97 (K): HA 4.408 4.408 4.485 -0.077 RESID 97 (K): C 178.629 178.629 176.798 1.831 RESID 97 (K): CA 56.294 56.294 54.164 2.130 RESID 97 (K): CB 33.395 33.395 34.111 -0.716 RESID 97 (K): H 8.274 8.274 8.280 -0.006 RESID 98 (I): N 122.343 122.343 124.001 -1.658 RESID 98 (I): HA 3.065 3.065 3.660 -0.595 RESID 98 (I): C 178.406 178.406 177.055 1.351 RESID 98 (I): CA 66.294 66.294 63.609 2.685 RESID 98 (I): CB 38.162 38.162 36.951 1.211 RESID 98 (I): H 8.396 8.396 8.581 -0.185 RESID 99 (G): N 118.074 118.074 116.247 1.827 RESID 99 (G): C 174.605 174.605 174.472 0.133 RESID 99 (G): CA 46.173 46.173 44.524 1.649 RESID 99 (G): H 8.988 8.988 8.816 0.172 RESID 100 (D): N 121.984 121.984 121.605 0.379 RESID 100 (D): HA 4.795 4.795 4.890 -0.095 RESID 100 (D): C 175.344 175.344 175.424 -0.080 RESID 100 (D): CA 55.037 55.037 54.854 0.183 RESID 100 (D): CB 43.953 43.953 42.686 1.267 RESID 100 (D): H 7.978 7.978 8.639 -0.661 RESID 101 (I): N 117.483 117.483 119.845 -2.362 RESID 101 (I): HA 5.160 5.160 4.620 0.540 RESID 101 (I): C 178.147 178.147 175.904 2.243 RESID 101 (I): CA 60.336 60.336 59.546 0.790 RESID 101 (I): CB 41.293 41.293 40.337 0.957 RESID 101 (I): H 8.048 8.048 8.268 -0.220 RESID 102 (S): N 126.778 126.778 125.071 1.707 RESID 102 (S): HA 4.526 4.526 4.984 -0.458 RESID 102 (S): C 172.735 172.735 173.010 -0.275 RESID 102 (S): CA 59.441 59.441 56.338 3.103 RESID 102 (S): CB 64.572 64.572 63.511 1.061 RESID 102 (S): H 9.722 9.722 9.095 0.627 RESID 103 (P): HA 4.819 4.819 4.523 0.296 RESID 103 (P): C 176.647 176.647 176.706 -0.059 RESID 103 (P): CA 63.128 63.128 62.473 0.655 RESID 103 (P): CB 33.439 33.439 32.408 1.031 RESID 104 (I): N 120.048 120.048 119.161 0.887 RESID 104 (I): HA 4.307 4.307 4.294 0.013 RESID 104 (I): C 178.021 178.021 176.087 1.934 RESID 104 (I): CA 65.141 65.141 60.633 4.508 RESID 104 (I): CB 38.970 38.970 36.964 2.006 RESID 104 (I): H 8.199 8.199 8.256 -0.057 RESID 105 (V): N 130.676 130.676 128.743 1.933 RESID 105 (V): HA 4.357 4.357 4.388 -0.031 RESID 105 (V): C 175.118 175.118 174.894 0.224 RESID 105 (V): CA 61.807 61.807 61.158 0.649 RESID 105 (V): CB 37.383 37.383 33.318 4.065 RESID 105 (V): H 9.285 9.285 9.264 0.021 RESID 106 (Q): N 128.464 128.464 128.292 0.172 RESID 106 (Q): HA 5.449 5.449 4.790 0.659 RESID 106 (Q): C 176.704 176.704 175.892 0.812 RESID 106 (Q): CA 56.060 56.060 56.682 -0.622 RESID 106 (Q): CB 31.032 31.032 29.166 1.866 RESID 106 (Q): H 8.900 8.900 8.839 0.061 RESID 107 (T): N 116.680 116.680 119.429 -2.749 RESID 107 (T): HA 4.978 4.978 4.665 0.313 RESID 107 (T): C 177.189 177.189 174.355 2.834 RESID 107 (T): CA 61.836 61.836 60.397 1.439 RESID 107 (T): CB 73.663 73.663 70.555 3.108 RESID 107 (T): H 9.275 9.275 8.953 0.322 RESID 108 (D): N 119.651 119.651 120.385 -0.734 RESID 108 (D): HA 4.578 4.578 4.355 0.223 RESID 108 (D): C 179.034 179.034 176.805 2.229 RESID 108 (D): CA 57.955 57.955 56.792 1.163 RESID 108 (D): CB 42.016 42.016 40.484 1.532 RESID 108 (D): H 8.945 8.945 8.759 0.186 RESID 109 (S): N 114.257 114.257 114.719 -0.462 RESID 109 (S): HA 4.642 4.642 4.375 0.267 RESID 109 (S): C 177.224 177.224 174.157 3.067 RESID 109 (S): CA 62.788 62.788 59.515 3.273 RESID 109 (S): CB 64.767 64.767 64.062 0.705 RESID 109 (S): H 8.968 8.968 8.297 0.671 RESID 110 (G): N 111.288 111.288 107.115 4.173 RESID 110 (G): C 169.468 169.468 172.294 -2.826 RESID 110 (G): CA 46.698 46.698 45.366 1.332 RESID 110 (G): H 7.829 7.829 7.877 -0.048 RESID 111 (L): N 122.506 122.506 122.108 0.398 RESID 111 (L): HA 5.371 5.371 4.902 0.469 RESID 111 (L): C 175.948 175.948 175.435 0.513 RESID 111 (L): CA 54.276 54.276 54.262 0.014 RESID 111 (L): CB 45.775 45.775 44.457 1.318 RESID 111 (L): H 8.143 8.143 8.693 -0.550 RESID 112 (H): N 119.518 119.518 122.970 -3.452 RESID 112 (H): HA 6.095 6.095 5.935 0.160 RESID 112 (H): C 179.186 179.186 174.817 4.369 RESID 112 (H): CA 55.380 55.380 54.879 0.501 RESID 112 (H): CB 33.838 33.838 33.664 0.174 RESID 112 (H): H 9.764 9.764 9.046 0.718 RESID 113 (I): N 113.128 113.128 119.450 -6.322 RESID 113 (I): HA 4.459 4.459 4.984 -0.525 RESID 113 (I): C 176.666 176.666 174.219 2.447 RESID 113 (I): CA 64.437 64.437 59.635 4.802 RESID 113 (I): CB 42.736 42.736 40.609 2.127 RESID 113 (I): H 8.117 8.117 8.718 -0.601 RESID 114 (I): N 125.121 125.121 121.144 3.977 RESID 114 (I): HA 4.770 4.770 5.320 -0.550 RESID 114 (I): C 173.792 173.792 174.813 -1.021 RESID 114 (I): CA 61.984 61.984 59.787 2.197 RESID 114 (I): CB 43.683 43.683 42.135 1.548 RESID 114 (I): H 8.604 8.604 8.738 -0.134 RESID 115 (K): N 127.966 127.966 123.206 4.760 RESID 115 (K): HA 5.173 5.173 5.373 -0.200 RESID 115 (K): C 177.267 177.267 174.905 2.362 RESID 115 (K): CA 54.375 54.375 54.472 -0.097 RESID 115 (K): CB 36.513 36.513 36.833 -0.320 RESID 115 (K): H 9.075 9.075 9.387 -0.312 RESID 116 (R): N 126.762 126.762 123.954 2.808 RESID 116 (R): HA 4.335 4.335 4.254 0.081 RESID 116 (R): C 176.109 176.109 175.844 0.265 RESID 116 (R): CA 58.823 58.823 57.094 1.729 RESID 116 (R): CB 31.857 31.857 31.281 0.576 RESID 116 (R): H 7.830 7.830 8.459 -0.629 RESID 117 (L): N 128.545 128.545 127.570 0.975 RESID 117 (L): HA 4.623 4.623 4.660 -0.037 RESID 117 (L): C 176.857 176.857 175.645 1.212 RESID 117 (L): CA 55.992 55.992 54.839 1.153 RESID 117 (L): CB 45.139 45.139 43.818 1.321 RESID 117 (L): H 8.534 8.534 8.916 -0.382 N HA C CA CB H RESID 6 (E): 4.792 -0.206 1.837 2.532 0.336 0.620 RESID 7 (K): 4.924 0.163 1.212 -0.072 3.248 -0.305 RESID 8 (L): -0.446 -0.311 2.007 1.065 -0.829 -0.696 RESID 9 (R): -1.373 1.093 2.152 2.236 2.887 -0.705 RESID 10 (A): -0.083 0.178 -0.842 0.267 2.017 -0.849 RESID 11 (A): -0.823 1.269 2.204 0.014 2.711 0.372 RESID 12 (H): -0.341 0.489 -0.098 1.423 5.361 1.685 RESID 13 (L): 5.470 -1.048 -0.216 3.030 -0.893 -0.231 RESID 14 (L): 0.687 -0.443 1.020 0.619 1.523 -0.725 RESID 15 (V): 0.996 -0.035 2.170 2.455 -0.349 0.799 RESID 16 (K): 0.505 -0.028 0.594 2.926 3.182 0.633 RESID 17 (F): -3.077 0.216 -0.813 2.469 -0.089 0.447 RESID 18 (S): 3.109 -0.167 4.240 1.097 1.486 0.213 RESID 19 (G): ----- ----- 1.133 1.071 ----- ----- RESID 20 (S): 5.835 -0.257 -0.586 3.915 1.442 -0.030 RESID 21 (R): 1.929 0.021 0.827 1.452 -0.328 0.238 RESID 22 (N): 0.312 0.250 ----- 0.021 0.500 0.684 RESID 23 (P): ----- -0.273 1.111 2.099 -0.584 ----- RESID 24 (V): 11.758 -0.663 2.166 3.876 0.631 1.383 RESID 25 (S): 4.075 -0.585 3.242 4.037 -1.359 0.653 RESID 26 (R): 4.249 0.359 -1.247 0.380 0.734 -0.122 RESID 27 (R): 2.998 -0.482 0.186 0.319 2.551 -0.175 RESID 28 (T): 20.678 -0.218 1.029 0.239 -0.718 -0.578 RESID 29 (G): -0.691 ----- 1.100 1.008 ----- -1.084 RESID 30 (D): 0.922 -0.061 2.351 1.768 0.357 0.186 RESID 31 (S): -1.079 -0.204 3.433 -0.943 0.912 0.142 RESID 32 (T): 3.119 -0.173 2.622 1.761 0.787 -0.397 RESID 33 (A): 0.497 -0.506 0.964 2.886 2.535 -0.452 RESID 34 (D): -3.599 0.056 0.033 0.609 -0.062 0.185 RESID 35 (V): 2.038 -0.126 3.249 2.205 -0.369 -0.292 RESID 36 (T): 3.328 -0.144 1.114 3.038 0.776 1.136 RESID 37 (Y): 1.958 -0.077 0.236 2.053 2.752 0.433 RESID 38 (E): -2.490 0.224 1.858 1.795 1.987 0.729 RESID 39 (D): 0.768 0.092 1.767 1.101 0.394 0.464 RESID 40 (A): 4.195 -0.205 0.412 1.049 1.043 0.270 RESID 41 (I): 0.098 -0.095 0.980 -0.725 -0.517 0.120 RESID 42 (K): 2.011 0.139 2.223 0.891 1.587 -0.605 RESID 43 (E): 0.970 0.311 1.089 0.597 1.185 0.228 RESID 44 (L): 0.978 -0.010 0.887 0.498 1.317 0.704 RESID 45 (Q): 1.679 -0.166 1.058 2.012 0.603 0.631 RESID 46 (K): 0.833 0.009 2.006 1.145 0.329 -0.017 RESID 47 (W): -1.184 -0.257 0.975 3.026 -0.027 -0.570 RESID 48 (S): 1.058 0.067 1.222 1.979 ----- 0.195 RESID 49 (Q): -1.275 0.171 1.748 0.764 0.569 0.319 RESID 50 (R): 1.927 -0.236 0.168 1.398 1.564 -0.063 RESID 51 (I): 2.093 0.310 3.818 -0.059 2.807 -0.538 RESID 52 (A): 3.549 0.043 2.399 2.271 0.226 0.981 RESID 53 (S): -2.614 0.073 0.427 0.827 0.531 -0.278 RESID 54 (G): 1.122 ----- 0.624 1.598 ----- -0.393 RESID 55 (E): 1.631 -0.072 0.793 1.375 1.438 0.179 RESID 56 (V): 0.533 0.082 0.567 -0.131 0.616 -0.146 RESID 57 (S): 5.440 -0.054 0.655 1.077 1.288 0.493 RESID 58 (F): 1.726 -0.621 0.660 3.286 2.138 0.353 RESID 59 (E): -1.485 -0.035 1.856 1.465 0.630 0.688 RESID 60 (E): 3.065 -0.046 1.631 0.892 2.116 0.139 RESID 61 (A): 1.403 0.395 0.555 1.694 2.624 1.039 RESID 62 (A): -0.261 -0.465 1.238 1.405 -0.417 0.008 RESID 63 (S): 1.567 0.407 0.522 0.938 1.180 0.195 RESID 64 (Q): 0.220 -0.271 1.666 1.183 1.752 0.034 RESID 65 (R): -2.167 -0.086 -0.135 -2.380 1.558 -0.896 RESID 66 (S): -1.508 -0.405 2.080 1.339 2.539 0.901 RESID 67 (D): -1.951 0.596 -0.300 -0.373 2.402 0.739 RESID 68 (C): 7.032 -0.027 0.478 -0.604 1.777 -0.049 RESID 69 (G): 7.879 ----- 0.196 1.584 ----- -0.240 RESID 70 (S): 2.057 0.084 2.326 1.139 1.908 1.125 RESID 71 (Y): 7.234 -0.302 0.256 3.184 0.123 0.132 RESID 72 (A): 0.925 -0.139 1.401 0.801 0.971 -1.678 RESID 73 (S): 2.583 0.273 2.266 0.327 0.413 0.257 RESID 74 (G): 3.433 ----- -0.806 3.244 ----- 0.420 RESID 75 (G): 17.460 ----- 2.320 0.823 ----- -0.448 RESID 76 (D): -1.499 -0.162 2.653 2.523 -0.424 -0.807 RESID 77 (L): 4.435 -0.238 1.871 2.649 1.478 0.176 RESID 78 (G): 1.781 ----- -1.394 0.120 ----- 1.009 RESID 79 (F): 0.272 1.280 4.376 -0.334 3.957 0.765 RESID 80 (F): 2.088 0.079 -0.254 1.649 1.734 0.515 RESID 81 (S): -0.332 0.325 0.866 -0.438 2.918 0.359 RESID 82 (S): -0.162 -0.009 1.726 0.567 0.845 -0.063 RESID 83 (G): 10.258 ----- 2.097 1.798 ----- 2.164 RESID 84 (E): -1.618 -0.085 1.930 3.005 2.273 -0.215 RESID 85 (M): 0.153 0.049 1.315 -1.234 1.025 0.960 RESID 86 (M): -0.449 -0.222 1.166 3.225 1.267 0.264 RESID 87 (K): 2.358 0.729 -1.474 0.763 1.084 0.201 RESID 88 (P): ----- 0.162 1.959 1.196 0.644 ----- RESID 89 (F): -2.625 -0.479 -0.030 0.745 2.192 -0.728 RESID 90 (E): 0.375 -0.027 0.387 2.496 1.648 -0.670 RESID 91 (D): -0.545 -0.129 1.905 0.909 0.247 0.646 RESID 92 (A): 0.679 -0.050 1.636 1.040 1.755 -0.158 RESID 93 (V): -0.572 -0.208 0.864 1.773 0.979 0.767 RESID 94 (R): -1.752 -0.241 0.346 1.899 1.437 0.307 RESID 95 (A): -1.778 0.065 0.652 -0.124 0.939 -0.446 RESID 96 (L): 6.173 -0.112 3.516 2.130 2.035 0.101 RESID 97 (K): 1.062 -0.077 1.831 2.130 -0.716 -0.006 RESID 98 (I): -1.658 -0.595 1.351 2.685 1.211 -0.185 RESID 99 (G): 1.827 ----- 0.133 1.649 ----- 0.172 RESID 100 (D): 0.379 -0.095 -0.080 0.183 1.267 -0.661 RESID 101 (I): -2.362 0.540 2.243 0.790 0.957 -0.220 RESID 102 (S): 1.707 -0.458 -0.275 3.103 1.061 0.627 RESID 103 (P): ----- 0.296 -0.059 0.655 1.031 ----- RESID 104 (I): 0.887 0.013 1.934 4.508 2.006 -0.057 RESID 105 (V): 1.933 -0.031 0.224 0.649 4.065 0.021 RESID 106 (Q): 0.172 0.659 0.812 -0.622 1.866 0.061 RESID 107 (T): -2.749 0.313 2.834 1.439 3.108 0.322 RESID 108 (D): -0.734 0.223 2.229 1.163 1.532 0.186 RESID 109 (S): -0.462 0.267 3.067 3.273 0.705 0.671 RESID 110 (G): 4.173 ----- -2.826 1.332 ----- -0.048 RESID 111 (L): 0.398 0.469 0.513 0.014 1.318 -0.550 RESID 112 (H): -3.452 0.160 4.369 0.501 0.174 0.718 RESID 113 (I): -6.322 -0.525 2.447 4.802 2.127 -0.601 RESID 114 (I): 3.977 -0.550 -1.021 2.197 1.548 -0.134 RESID 115 (K): 4.760 -0.200 2.362 -0.097 -0.320 -0.312 RESID 116 (R): 2.808 0.081 0.265 1.729 0.576 -0.629 RESID 117 (L): 0.975 -0.037 1.212 1.153 1.321 -0.382 DATA CS_STAT_INFO N RMS: 4.014 ppm Count: 109 Average Difference: -1.546 +/- 3.721 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 103 Average Difference: 0.009 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.737 ppm Count: 112 Average Difference: -1.185 +/- 1.275 ppm DATA CS_STAT_INFO CA RMS: 1.854 ppm Count: 113 Average Difference: -1.358 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 1.685 ppm Count: 102 Average Difference: -1.219 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 109 Average Difference: -0.117 +/- 0.601 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (S): N 117.478 117.478 117.143 0.335 RESID 5 (S): HA 4.393 4.393 4.380 0.013 RESID 5 (S): C 175.466 175.466 175.020 0.446 RESID 5 (S): CA 59.622 59.622 60.191 -0.568 RESID 5 (S): CB 64.896 64.896 63.326 1.570 RESID 5 (S): H 8.317 8.317 8.237 0.080 RESID 6 (E): N 123.783 123.783 120.751 3.032 RESID 6 (E): HA 4.278 4.278 4.334 -0.056 RESID 6 (E): C 177.189 177.189 175.106 2.083 RESID 6 (E): CA 57.791 57.791 55.688 2.103 RESID 6 (E): CB 31.568 31.568 30.290 1.278 RESID 6 (E): H 8.359 8.359 7.865 0.494 RESID 7 (K): N 122.875 122.875 117.980 4.895 RESID 7 (K): HA 4.514 4.514 4.103 0.411 RESID 7 (K): C 176.557 176.557 174.800 1.757 RESID 7 (K): CA 56.826 56.826 56.893 -0.067 RESID 7 (K): CB 35.393 35.393 31.701 3.692 RESID 7 (K): H 8.193 8.193 8.246 -0.053 RESID 8 (L): N 123.258 123.258 123.081 0.177 RESID 8 (L): HA 4.394 4.394 4.787 -0.393 RESID 8 (L): C 175.699 175.699 174.079 1.620 RESID 8 (L): CA 54.542 54.542 53.853 0.689 RESID 8 (L): CB 46.512 46.512 46.762 -0.250 RESID 8 (L): H 8.265 8.265 8.883 -0.618 RESID 9 (R): N 117.197 117.197 119.313 -2.116 RESID 9 (R): HA 4.604 4.604 4.937 -0.333 RESID 9 (R): C 175.633 175.633 173.809 1.824 RESID 9 (R): CA 57.175 57.175 55.599 1.576 RESID 9 (R): CB 35.420 35.420 32.796 2.624 RESID 9 (R): H 7.759 7.759 8.722 -0.963 RESID 10 (A): N 126.954 126.954 126.893 0.061 RESID 10 (A): HA 5.140 5.140 5.121 0.019 RESID 10 (A): C 174.004 174.004 174.820 -0.816 RESID 10 (A): CA 51.867 51.867 51.257 0.610 RESID 10 (A): CB 25.007 25.007 23.377 1.630 RESID 10 (A): H 7.637 7.637 8.584 -0.947 RESID 11 (A): N 122.081 122.081 122.473 -0.392 RESID 11 (A): HA 5.790 5.790 4.759 1.031 RESID 11 (A): C 177.446 177.446 175.587 1.859 RESID 11 (A): CA 50.276 50.276 50.441 -0.164 RESID 11 (A): CB 23.621 23.621 21.378 2.243 RESID 11 (A): H 8.991 8.991 8.588 0.403 RESID 12 (H): N 118.002 118.002 119.398 -1.396 RESID 12 (H): HA 6.129 6.129 5.808 0.321 RESID 12 (H): C 172.689 172.689 172.919 -0.230 RESID 12 (H): CA 55.096 55.096 53.853 1.243 RESID 12 (H): CB 38.732 38.732 33.278 5.454 RESID 12 (H): H 9.489 9.489 8.307 1.182 RESID 13 (L): N 126.276 126.276 120.903 5.373 RESID 13 (L): HA 3.906 3.906 4.827 -0.921 RESID 13 (L): C 174.163 174.163 174.760 -0.597 RESID 13 (L): CA 56.703 56.703 53.334 3.369 RESID 13 (L): CB 45.567 45.567 46.196 -0.629 RESID 13 (L): H 8.866 8.866 9.309 -0.443 RESID 14 (L): N 127.134 127.134 127.048 0.086 RESID 14 (L): HA 4.738 4.738 5.582 -0.844 RESID 14 (L): C 175.626 175.626 174.790 0.836 RESID 14 (L): CA 53.603 53.603 53.447 0.156 RESID 14 (L): CB 45.695 45.695 45.615 0.080 RESID 14 (L): H 7.762 7.762 7.737 0.025 RESID 15 (V): N 129.450 129.450 127.607 1.843 RESID 15 (V): HA 4.410 4.410 4.653 -0.243 RESID 15 (V): C 177.055 177.055 175.001 2.054 RESID 15 (V): CA 62.841 62.841 61.133 1.708 RESID 15 (V): CB 34.389 34.389 33.465 0.924 RESID 15 (V): H 9.667 9.667 9.109 0.558 RESID 16 (K): N 127.188 127.188 128.577 -1.389 RESID 16 (K): HA 4.482 4.482 4.471 0.011 RESID 16 (K): C 176.034 176.034 175.427 0.607 RESID 16 (K): CA 58.166 58.166 56.081 2.085 RESID 16 (K): CB 37.794 37.794 33.221 4.573 RESID 16 (K): H 9.138 9.138 9.503 -0.365 RESID 17 (F): N 117.138 117.138 121.042 -3.904 RESID 17 (F): HA 5.254 5.254 5.056 0.198 RESID 17 (F): C 176.588 176.588 176.779 -0.191 RESID 17 (F): CA 57.588 57.588 55.304 2.284 RESID 17 (F): CB 40.359 40.359 40.292 0.067 RESID 17 (F): H 8.617 8.617 8.029 0.588 RESID 18 (S): N 120.047 120.047 117.568 2.479 RESID 18 (S): HA 4.019 4.019 4.171 -0.152 RESID 18 (S): C 180.099 180.099 175.544 4.555 RESID 18 (S): CA 62.865 62.865 62.044 0.821 RESID 18 (S): CB 64.300 64.300 63.449 0.851 RESID 18 (S): H 9.437 9.437 9.073 0.364 RESID 19 (G): C 175.458 175.458 174.596 0.862 RESID 19 (G): CA 45.782 45.782 44.523 1.259 RESID 20 (S): N 120.550 120.550 115.039 5.511 RESID 20 (S): HA 3.839 3.839 3.980 -0.141 RESID 20 (S): C 174.702 174.702 175.093 -0.391 RESID 20 (S): CA 62.099 62.099 57.712 4.387 RESID 20 (S): CB 65.081 65.081 64.491 0.590 RESID 20 (S): H 7.236 7.236 7.211 0.025 RESID 21 (R): N 123.998 123.998 118.315 5.683 RESID 21 (R): HA 4.063 4.063 4.091 -0.028 RESID 21 (R): C 177.005 177.005 176.202 0.803 RESID 21 (R): CA 59.595 59.595 57.963 1.632 RESID 21 (R): CB 30.106 30.106 30.616 -0.510 RESID 21 (R): H 8.544 8.544 8.376 0.168 RESID 22 (N): N 116.403 116.403 114.438 1.965 RESID 22 (N): HA 5.264 5.264 4.989 0.275 RESID 22 (N): CA 50.820 50.820 50.819 0.001 RESID 22 (N): CB 40.496 40.496 39.952 0.544 RESID 22 (N): H 8.412 8.412 7.598 0.814 RESID 23 (P): HA 4.338 4.338 4.722 -0.384 RESID 23 (P): C 176.381 176.381 175.369 1.012 RESID 23 (P): CA 64.564 64.564 62.233 2.330 RESID 23 (P): CB 29.310 29.310 30.135 -0.825 RESID 24 (V): N 126.905 126.905 119.575 7.330 RESID 24 (V): HA 4.348 4.348 4.479 -0.131 RESID 24 (V): C 176.393 176.393 173.579 2.814 RESID 24 (V): CA 62.839 62.839 60.079 2.760 RESID 24 (V): CB 35.986 35.986 35.554 0.432 RESID 24 (V): H 8.810 8.810 7.490 1.320 RESID 25 (S): N 121.164 121.164 119.960 1.204 RESID 25 (S): HA 4.296 4.296 4.834 -0.538 RESID 25 (S): C 178.264 178.264 175.317 2.947 RESID 25 (S): CA 59.682 59.682 56.150 3.532 RESID 25 (S): CB 64.553 64.553 66.444 -1.891 RESID 25 (S): H 8.657 8.657 7.762 0.895 RESID 26 (R): N 129.578 129.578 122.864 6.714 RESID 26 (R): HA 4.344 4.344 3.920 0.424 RESID 26 (R): C 176.541 176.541 177.578 -1.037 RESID 26 (R): CA 57.260 57.260 57.678 -0.419 RESID 26 (R): CB 29.882 29.882 28.833 1.049 RESID 26 (R): H 8.837 8.837 8.878 -0.041 RESID 27 (R): N 119.514 119.514 115.365 4.149 RESID 27 (R): HA 3.790 3.790 4.220 -0.430 RESID 27 (R): C 177.905 177.905 177.323 0.582 RESID 27 (R): CA 58.816 58.816 58.444 0.373 RESID 27 (R): CB 33.064 33.064 30.303 2.761 RESID 27 (R): H 7.439 7.439 8.339 -0.900 RESID 28 (T): N 127.221 127.221 106.611 20.610 RESID 28 (T): HA 4.258 4.258 4.433 -0.175 RESID 28 (T): C 177.078 177.078 176.025 1.053 RESID 28 (T): CA 62.291 62.291 62.041 0.250 RESID 28 (T): CB 71.224 71.224 71.670 -0.446 RESID 28 (T): H 7.088 7.088 7.596 -0.508 RESID 29 (G): N 110.483 110.483 112.008 -1.525 RESID 29 (G): C 174.471 174.471 173.525 0.946 RESID 29 (G): CA 46.469 46.469 45.722 0.747 RESID 29 (G): H 7.678 7.678 8.718 -1.040 RESID 30 (D): N 120.302 120.302 119.127 1.175 RESID 30 (D): HA 4.763 4.763 4.871 -0.108 RESID 30 (D): C 177.147 177.147 174.912 2.235 RESID 30 (D): CA 54.763 54.763 54.028 0.735 RESID 30 (D): CB 42.950 42.950 42.559 0.391 RESID 30 (D): H 8.128 8.128 8.374 -0.246 RESID 31 (S): N 113.726 113.726 113.520 0.206 RESID 31 (S): HA 4.629 4.629 4.862 -0.233 RESID 31 (S): C 178.127 178.127 173.235 4.892 RESID 31 (S): CA 58.869 58.869 57.771 1.098 RESID 31 (S): CB 64.796 64.796 66.656 -1.860 RESID 31 (S): H 8.633 8.633 7.597 1.036 RESID 32 (T): N 120.655 120.655 116.713 3.942 RESID 32 (T): HA 4.589 4.589 4.661 -0.072 RESID 32 (T): C 176.368 176.368 173.784 2.584 RESID 32 (T): CA 62.892 62.892 61.632 1.260 RESID 32 (T): CB 69.624 69.624 68.914 0.710 RESID 32 (T): H 8.397 8.397 8.819 -0.422 RESID 33 (A): N 124.923 124.923 123.657 1.266 RESID 33 (A): HA 3.795 3.795 4.298 -0.503 RESID 33 (A): C 177.708 177.708 176.731 0.977 RESID 33 (A): CA 55.828 55.828 53.525 2.303 RESID 33 (A): CB 19.849 19.849 18.378 1.471 RESID 33 (A): H 8.251 8.251 8.394 -0.143 RESID 34 (D): N 114.016 114.016 115.761 -1.745 RESID 34 (D): HA 4.731 4.731 4.626 0.105 RESID 34 (D): C 176.973 176.973 176.412 0.561 RESID 34 (D): CA 54.581 54.581 53.638 0.943 RESID 34 (D): CB 41.900 41.900 41.546 0.354 RESID 34 (D): H 8.398 8.398 7.860 0.538 RESID 35 (V): N 123.637 123.637 121.880 1.757 RESID 35 (V): HA 4.260 4.260 4.403 -0.143 RESID 35 (V): C 177.725 177.725 174.963 2.762 RESID 35 (V): CA 63.492 63.492 60.752 2.740 RESID 35 (V): CB 33.757 33.757 33.597 0.160 RESID 35 (V): H 7.323 7.323 7.490 -0.167 RESID 36 (T): N 121.552 121.552 120.377 1.175 RESID 36 (T): HA 4.642 4.642 4.712 -0.070 RESID 36 (T): C 176.268 176.268 175.425 0.843 RESID 36 (T): CA 62.597 62.597 60.300 2.297 RESID 36 (T): CB 72.388 72.388 70.942 1.446 RESID 36 (T): H 9.078 9.078 8.105 0.973 RESID 37 (Y): N 122.486 122.486 119.394 3.092 RESID 37 (Y): HA 3.434 3.434 3.839 -0.405 RESID 37 (Y): C 177.216 177.216 177.152 0.064 RESID 37 (Y): CA 63.041 63.041 61.102 1.939 RESID 37 (Y): CB 39.494 39.494 36.601 2.893 RESID 37 (Y): H 9.247 9.247 8.526 0.721 RESID 38 (E): N 116.626 116.626 120.597 -3.971 RESID 38 (E): HA 3.679 3.679 3.717 -0.038 RESID 38 (E): C 180.453 180.453 178.902 1.551 RESID 38 (E): CA 61.445 61.445 60.224 1.221 RESID 38 (E): CB 30.159 30.159 28.547 1.611 RESID 38 (E): H 8.782 8.782 7.941 0.841 RESID 39 (D): N 120.670 120.670 119.884 0.786 RESID 39 (D): HA 4.372 4.372 4.295 0.077 RESID 39 (D): C 180.015 180.015 178.475 1.540 RESID 39 (D): CA 58.219 58.219 57.233 0.986 RESID 39 (D): CB 41.234 41.234 40.624 0.610 RESID 39 (D): H 7.916 7.916 7.876 0.040 RESID 40 (A): N 126.126 126.126 122.820 3.306 RESID 40 (A): HA 3.840 3.840 4.119 -0.279 RESID 40 (A): C 179.923 179.923 179.387 0.536 RESID 40 (A): CA 56.345 56.345 55.134 1.211 RESID 40 (A): CB 19.853 19.853 18.702 1.151 RESID 40 (A): H 8.318 8.318 8.079 0.239 RESID 41 (I): N 118.850 118.850 119.188 -0.338 RESID 41 (I): HA 3.468 3.468 3.614 -0.146 RESID 41 (I): C 179.106 179.106 178.161 0.945 RESID 41 (I): CA 64.379 64.379 65.129 -0.750 RESID 41 (I): CB 37.291 37.291 37.787 -0.496 RESID 41 (I): H 8.151 8.151 8.304 -0.153 RESID 42 (K): N 120.585 120.585 118.415 2.170 RESID 42 (K): HA 3.984 3.984 3.929 0.055 RESID 42 (K): C 180.883 180.883 179.113 1.770 RESID 42 (K): CA 60.885 60.885 59.139 1.746 RESID 42 (K): CB 33.541 33.541 31.630 1.911 RESID 42 (K): H 7.519 7.519 8.277 -0.758 RESID 43 (E): N 121.167 121.167 120.017 1.150 RESID 43 (E): HA 4.316 4.316 4.077 0.239 RESID 43 (E): C 179.969 179.969 178.845 1.124 RESID 43 (E): CA 60.006 60.006 59.307 0.699 RESID 43 (E): CB 30.741 30.741 29.543 1.198 RESID 43 (E): H 7.911 7.911 7.728 0.183 RESID 44 (L): N 121.081 121.081 120.724 0.357 RESID 44 (L): HA 4.191 4.191 4.241 -0.050 RESID 44 (L): C 180.778 180.778 179.858 0.920 RESID 44 (L): CA 58.933 58.933 58.476 0.457 RESID 44 (L): CB 42.885 42.885 41.598 1.287 RESID 44 (L): H 8.424 8.424 7.866 0.558 RESID 45 (Q): N 121.129 121.129 118.853 2.276 RESID 45 (Q): HA 4.029 4.029 4.198 -0.169 RESID 45 (Q): C 179.911 179.911 178.752 1.159 RESID 45 (Q): CA 60.359 60.359 58.535 1.823 RESID 45 (Q): CB 29.022 29.022 28.430 0.592 RESID 45 (Q): H 8.971 8.971 8.424 0.547 RESID 46 (K): N 121.830 121.830 120.921 0.909 RESID 46 (K): HA 4.007 4.007 4.033 -0.026 RESID 46 (K): C 180.898 180.898 178.758 2.140 RESID 46 (K): CA 60.644 60.644 59.644 1.000 RESID 46 (K): CB 32.464 32.464 32.141 0.323 RESID 46 (K): H 7.769 7.769 7.321 0.448 RESID 47 (W): N 119.737 119.737 121.431 -1.694 RESID 47 (W): HA 3.956 3.956 4.328 -0.372 RESID 47 (W): C 179.173 179.173 178.582 0.591 RESID 47 (W): CA 63.046 63.046 60.163 2.884 RESID 47 (W): CB 29.615 29.615 29.716 -0.102 RESID 47 (W): H 8.002 8.002 8.609 -0.607 RESID 48 (S): N 114.940 114.940 113.929 1.011 RESID 48 (S): HA 4.072 4.072 4.170 -0.098 RESID 48 (S): C 178.249 178.249 177.101 1.148 RESID 48 (S): CA 63.707 63.707 61.949 1.758 RESID 48 (S): H 8.901 8.901 8.676 0.225 RESID 49 (Q): N 121.411 121.411 122.725 -1.314 RESID 49 (Q): HA 4.197 4.197 4.073 0.124 RESID 49 (Q): C 179.809 179.809 178.143 1.666 RESID 49 (Q): CA 59.859 59.859 59.082 0.777 RESID 49 (Q): CB 29.193 29.193 28.680 0.513 RESID 49 (Q): H 7.950 7.950 7.613 0.337 RESID 50 (R): N 121.809 121.809 119.538 2.271 RESID 50 (R): HA 4.051 4.051 4.329 -0.278 RESID 50 (R): C 179.464 179.464 179.333 0.131 RESID 50 (R): CA 61.047 61.047 59.583 1.464 RESID 50 (R): CB 31.993 31.993 30.396 1.597 RESID 50 (R): H 7.834 7.834 8.236 -0.402 RESID 51 (I): N 120.569 120.569 118.955 1.614 RESID 51 (I): HA 4.488 4.488 4.367 0.121 RESID 51 (I): C 181.848 181.848 178.166 3.682 RESID 51 (I): CA 64.563 64.563 64.658 -0.095 RESID 51 (I): CB 40.693 40.693 38.223 2.470 RESID 51 (I): H 8.127 8.127 8.761 -0.634 RESID 52 (A): N 124.538 124.538 121.339 3.199 RESID 52 (A): HA 4.209 4.209 4.171 0.038 RESID 52 (A): C 181.120 181.120 178.635 2.485 RESID 52 (A): CA 56.419 56.419 54.136 2.283 RESID 52 (A): CB 19.416 19.416 19.111 0.305 RESID 52 (A): H 8.526 8.526 7.679 0.847 RESID 53 (S): N 111.097 111.097 113.701 -2.604 RESID 53 (S): HA 4.428 4.428 4.269 0.159 RESID 53 (S): C 176.608 176.608 176.345 0.263 RESID 53 (S): CA 60.248 60.248 59.703 0.546 RESID 53 (S): CB 65.098 65.098 64.576 0.522 RESID 53 (S): H 8.124 8.124 8.232 -0.108 RESID 54 (G): N 110.581 110.581 109.228 1.353 RESID 54 (G): C 175.699 175.699 174.887 0.812 RESID 54 (G): CA 46.431 46.431 44.787 1.644 RESID 54 (G): H 7.904 7.904 8.297 -0.393 RESID 55 (E): N 122.231 122.231 120.252 1.979 RESID 55 (E): HA 4.003 4.003 4.154 -0.151 RESID 55 (E): C 177.647 177.647 176.873 0.774 RESID 55 (E): CA 60.088 60.088 58.471 1.617 RESID 55 (E): CB 31.623 31.623 30.258 1.365 RESID 55 (E): H 8.204 8.204 7.967 0.237 RESID 56 (V): N 111.615 111.615 112.744 -1.129 RESID 56 (V): HA 4.579 4.579 4.617 -0.038 RESID 56 (V): C 175.225 175.225 174.729 0.496 RESID 56 (V): CA 59.684 59.684 59.724 -0.040 RESID 56 (V): CB 36.533 36.533 35.842 0.691 RESID 56 (V): H 7.274 7.274 7.503 -0.229 RESID 57 (S): N 119.532 119.532 114.693 4.839 RESID 57 (S): HA 4.692 4.692 4.768 -0.076 RESID 57 (S): C 176.092 176.092 175.570 0.522 RESID 57 (S): CA 58.189 58.189 56.902 1.287 RESID 57 (S): CB 66.447 66.447 65.027 1.420 RESID 57 (S): H 8.637 8.637 8.219 0.418 RESID 58 (F): N 123.609 123.609 123.104 0.505 RESID 58 (F): HA 3.654 3.654 4.132 -0.478 RESID 58 (F): C 177.469 177.469 176.739 0.730 RESID 58 (F): CA 63.857 63.857 62.018 1.839 RESID 58 (F): CB 40.966 40.966 38.802 2.164 RESID 58 (F): H 9.326 9.326 9.157 0.169 RESID 59 (E): N 116.994 116.994 117.839 -0.845 RESID 59 (E): HA 4.205 4.205 4.199 0.006 RESID 59 (E): C 180.852 180.852 179.249 1.603 RESID 59 (E): CA 61.367 61.367 59.941 1.425 RESID 59 (E): CB 29.830 29.830 28.688 1.142 RESID 59 (E): H 9.464 9.464 8.918 0.546 RESID 60 (E): N 122.452 122.452 118.449 4.003 RESID 60 (E): HA 4.023 4.023 3.965 0.058 RESID 60 (E): C 179.899 179.899 178.264 1.635 RESID 60 (E): CA 60.013 60.013 58.928 1.085 RESID 60 (E): CB 31.185 31.185 29.029 2.156 RESID 60 (E): H 7.978 7.978 7.769 0.209 RESID 61 (A): N 123.053 123.053 121.284 1.769 RESID 61 (A): HA 3.581 3.581 3.133 0.448 RESID 61 (A): C 179.854 179.854 179.001 0.853 RESID 61 (A): CA 55.881 55.881 54.024 1.857 RESID 61 (A): CB 20.060 20.060 17.226 2.834 RESID 61 (A): H 8.157 8.157 7.096 1.061 RESID 62 (A): N 120.029 120.029 120.583 -0.554 RESID 62 (A): HA 3.552 3.552 3.654 -0.102 RESID 62 (A): C 181.080 181.080 179.938 1.142 RESID 62 (A): CA 56.418 56.418 54.554 1.864 RESID 62 (A): CB 18.042 18.042 18.030 0.012 RESID 62 (A): H 8.540 8.540 7.749 0.791 RESID 63 (S): N 113.010 113.010 111.489 1.521 RESID 63 (S): HA 4.766 4.766 4.317 0.449 RESID 63 (S): C 176.299 176.299 175.537 0.762 RESID 63 (S): CA 62.414 62.414 61.383 1.031 RESID 63 (S): CB 64.687 64.687 63.463 1.224 RESID 63 (S): H 8.013 8.013 7.716 0.297 RESID 64 (Q): N 115.830 115.830 115.831 -0.001 RESID 64 (Q): HA 4.130 4.130 4.380 -0.250 RESID 64 (Q): C 178.579 178.579 177.350 1.229 RESID 64 (Q): CA 58.366 58.366 56.986 1.380 RESID 64 (Q): CB 31.376 31.376 29.367 2.009 RESID 64 (Q): H 7.496 7.496 7.337 0.159 RESID 65 (R): N 115.716 115.716 118.229 -2.513 RESID 65 (R): HA 4.461 4.461 4.389 0.072 RESID 65 (R): C 176.601 176.601 176.840 -0.239 RESID 65 (R): CA 52.631 52.631 55.196 -2.564 RESID 65 (R): CB 32.656 32.656 30.657 2.000 RESID 65 (R): H 7.693 7.693 8.430 -0.737 RESID 66 (S): N 114.680 114.680 116.132 -1.452 RESID 66 (S): HA 4.222 4.222 4.574 -0.352 RESID 66 (S): C 177.034 177.034 175.281 1.753 RESID 66 (S): CA 59.677 59.677 59.085 0.592 RESID 66 (S): CB 65.786 65.786 63.351 2.435 RESID 66 (S): H 8.528 8.528 7.530 0.998 RESID 67 (D): N 123.612 123.612 125.308 -1.696 RESID 67 (D): HA 4.899 4.899 4.497 0.402 RESID 67 (D): C 176.674 176.674 176.314 0.360 RESID 67 (D): CA 55.991 55.991 54.444 1.547 RESID 67 (D): CB 43.657 43.657 40.630 3.027 RESID 67 (D): H 9.645 9.645 8.642 1.003 RESID 68 (C): N 124.716 124.716 119.595 5.121 RESID 68 (C): HA 4.445 4.445 4.600 -0.155 RESID 68 (C): C 177.747 177.747 177.153 0.594 RESID 68 (C): CA 60.118 60.118 58.808 1.310 RESID 68 (C): CB 30.459 30.459 29.951 0.508 RESID 68 (C): H 7.903 7.903 7.443 0.460 RESID 69 (G): N 118.503 118.503 111.982 6.521 RESID 69 (G): C 175.872 175.872 175.496 0.376 RESID 69 (G): CA 48.942 48.942 47.629 1.313 RESID 69 (G): H 8.811 8.811 9.023 -0.212 RESID 70 (S): N 120.316 120.316 117.673 2.643 RESID 70 (S): HA 4.245 4.245 4.071 0.174 RESID 70 (S): C 178.404 178.404 176.046 2.358 RESID 70 (S): CA 61.611 61.611 60.443 1.168 RESID 70 (S): CB 64.297 64.297 62.745 1.552 RESID 70 (S): H 9.556 9.556 7.848 1.708 RESID 71 (Y): N 129.376 129.376 121.898 7.478 RESID 71 (Y): HA 4.031 4.031 4.206 -0.175 RESID 71 (Y): C 177.613 177.613 177.140 0.473 RESID 71 (Y): CA 62.392 62.392 59.364 3.028 RESID 71 (Y): CB 36.797 36.797 36.874 -0.077 RESID 71 (Y): H 8.584 8.584 8.276 0.308 RESID 72 (A): N 122.673 122.673 122.556 0.117 RESID 72 (A): HA 3.645 3.645 3.680 -0.035 RESID 72 (A): C 179.011 179.011 178.538 0.473 RESID 72 (A): CA 54.290 54.290 54.042 0.248 RESID 72 (A): CB 19.121 19.121 17.863 1.258 RESID 72 (A): H 5.645 5.645 7.157 -1.512 RESID 73 (S): N 114.496 114.496 113.595 0.901 RESID 73 (S): HA 4.782 4.782 4.407 0.375 RESID 73 (S): C 177.320 177.320 174.789 2.531 RESID 73 (S): CA 57.287 57.287 58.425 -1.138 RESID 73 (S): CB 64.538 64.538 63.575 0.963 RESID 73 (S): H 7.654 7.654 7.653 0.001 RESID 74 (G): N 112.182 112.182 108.896 3.286 RESID 74 (G): C 174.379 174.379 173.969 0.410 RESID 74 (G): CA 48.434 48.434 44.907 3.527 RESID 74 (G): H 7.933 7.933 7.414 0.519 RESID 75 (G): N 126.463 126.463 108.483 17.980 RESID 75 (G): C 175.121 175.121 172.692 2.429 RESID 75 (G): CA 46.072 46.072 45.476 0.596 RESID 75 (G): H 7.994 7.994 8.451 -0.457 RESID 76 (D): N 118.815 118.815 120.904 -2.089 RESID 76 (D): HA 4.414 4.414 4.631 -0.217 RESID 76 (D): C 177.362 177.362 174.698 2.664 RESID 76 (D): CA 56.123 56.123 53.449 2.674 RESID 76 (D): CB 42.451 42.451 43.123 -0.672 RESID 76 (D): H 6.956 6.956 7.753 -0.797 RESID 77 (L): N 128.720 128.720 122.020 6.700 RESID 77 (L): HA 4.355 4.355 4.530 -0.175 RESID 77 (L): C 179.412 179.412 177.734 1.678 RESID 77 (L): CA 56.134 56.134 53.492 2.642 RESID 77 (L): CB 44.842 44.842 43.047 1.795 RESID 77 (L): H 8.694 8.694 8.262 0.432 RESID 78 (G): N 109.695 109.695 107.829 1.866 RESID 78 (G): C 173.473 173.473 174.736 -1.263 RESID 78 (G): CA 45.346 45.346 45.328 0.018 RESID 78 (G): H 8.682 8.682 7.781 0.901 RESID 79 (F): N 115.646 115.646 115.327 0.319 RESID 79 (F): HA 5.219 5.219 4.488 0.731 RESID 79 (F): C 178.904 178.904 174.979 3.925 RESID 79 (F): CA 59.456 59.456 59.944 -0.488 RESID 79 (F): CB 41.817 41.817 38.227 3.590 RESID 79 (F): H 8.203 8.203 7.659 0.544 RESID 80 (F): N 119.508 119.508 118.542 0.966 RESID 80 (F): HA 5.137 5.137 5.059 0.078 RESID 80 (F): C 174.331 174.331 174.042 0.289 RESID 80 (F): CA 56.896 56.896 55.949 0.947 RESID 80 (F): CB 42.463 42.463 41.325 1.138 RESID 80 (F): H 9.112 9.112 9.369 -0.257 RESID 81 (S): N 116.578 116.578 115.440 1.138 RESID 81 (S): HA 4.957 4.957 4.558 0.399 RESID 81 (S): C 176.191 176.191 175.212 0.979 RESID 81 (S): CA 58.065 58.065 58.276 -0.211 RESID 81 (S): CB 66.514 66.514 64.026 2.488 RESID 81 (S): H 8.930 8.930 9.346 -0.416 RESID 82 (S): N 118.715 118.715 115.524 3.191 RESID 82 (S): HA 4.420 4.420 4.139 0.281 RESID 82 (S): C 176.946 176.946 175.273 1.673 RESID 82 (S): CA 60.988 60.988 59.965 1.024 RESID 82 (S): CB 64.242 64.242 62.974 1.268 RESID 82 (S): H 8.751 8.751 8.452 0.299 RESID 83 (G): N 117.069 117.069 108.653 8.416 RESID 83 (G): C 175.628 175.628 173.363 2.265 RESID 83 (G): CA 46.632 46.632 44.657 1.975 RESID 83 (G): H 10.009 10.009 7.964 2.045 RESID 84 (E): N 120.322 120.322 122.345 -2.023 RESID 84 (E): HA 4.231 4.231 4.487 -0.256 RESID 84 (E): C 178.456 178.456 176.180 2.276 RESID 84 (E): CA 59.727 59.727 56.135 3.592 RESID 84 (E): CB 32.721 32.721 30.623 2.098 RESID 84 (E): H 7.812 7.812 8.757 -0.945 RESID 85 (M): N 117.156 117.156 117.622 -0.466 RESID 85 (M): HA 4.569 4.569 4.510 0.059 RESID 85 (M): C 176.991 176.991 175.883 1.108 RESID 85 (M): CA 53.174 53.174 55.463 -2.289 RESID 85 (M): CB 34.386 34.386 33.612 0.774 RESID 85 (M): H 8.601 8.601 8.293 0.308 RESID 86 (M): N 119.413 119.413 116.490 2.923 RESID 86 (M): HA 4.273 4.273 4.791 -0.518 RESID 86 (M): C 178.979 178.979 176.312 2.667 RESID 86 (M): CA 58.320 58.320 54.204 4.116 RESID 86 (M): CB 34.339 34.339 35.169 -0.830 RESID 86 (M): H 8.413 8.413 7.959 0.454 RESID 87 (K): N 126.834 126.834 123.306 3.528 RESID 87 (K): HA 4.740 4.740 4.421 0.319 RESID 87 (K): C 175.267 175.267 176.687 -1.420 RESID 87 (K): CA 62.461 62.461 60.865 1.596 RESID 87 (K): CB 31.435 31.435 30.114 1.321 RESID 87 (K): H 9.099 9.099 8.844 0.256 RESID 88 (P): HA 4.465 4.465 4.388 0.077 RESID 88 (P): C 180.671 180.671 178.342 2.329 RESID 88 (P): CA 66.743 66.743 65.335 1.408 RESID 88 (P): CB 32.256 32.256 31.582 0.674 RESID 89 (F): N 116.583 116.583 121.123 -4.540 RESID 89 (F): HA 3.647 3.647 4.164 -0.517 RESID 89 (F): C 177.086 177.086 176.709 0.377 RESID 89 (F): CA 61.484 61.484 61.560 -0.076 RESID 89 (F): CB 41.510 41.510 39.299 2.211 RESID 89 (F): H 7.102 7.102 7.466 -0.364 RESID 90 (E): N 120.506 120.506 118.504 2.002 RESID 90 (E): HA 3.724 3.724 4.024 -0.300 RESID 90 (E): C 179.102 179.102 178.758 0.344 RESID 90 (E): CA 61.857 61.857 59.698 2.159 RESID 90 (E): CB 30.784 30.784 29.274 1.510 RESID 90 (E): H 8.126 8.126 8.990 -0.864 RESID 91 (D): N 118.355 118.355 119.871 -1.516 RESID 91 (D): HA 4.235 4.235 4.343 -0.108 RESID 91 (D): C 180.067 180.067 177.925 2.142 RESID 91 (D): CA 58.304 58.304 57.469 0.834 RESID 91 (D): CB 41.026 41.026 40.701 0.325 RESID 91 (D): H 9.121 9.121 7.982 1.139 RESID 92 (A): N 121.718 121.718 121.377 0.341 RESID 92 (A): HA 4.072 4.072 4.131 -0.059 RESID 92 (A): C 181.131 181.131 179.683 1.448 RESID 92 (A): CA 55.845 55.845 54.748 1.097 RESID 92 (A): CB 20.099 20.099 18.312 1.787 RESID 92 (A): H 7.154 7.154 7.270 -0.116 RESID 93 (V): N 117.315 117.315 118.487 -1.172 RESID 93 (V): HA 3.415 3.415 3.538 -0.123 RESID 93 (V): C 178.908 178.908 177.868 1.040 RESID 93 (V): CA 67.754 67.754 66.212 1.542 RESID 93 (V): CB 32.349 32.349 30.736 1.613 RESID 93 (V): H 7.797 7.797 7.637 0.160 RESID 94 (R): N 116.826 116.826 120.459 -3.633 RESID 94 (R): HA 3.854 3.854 3.996 -0.142 RESID 94 (R): C 177.858 177.858 178.780 -0.922 RESID 94 (R): CA 60.466 60.466 59.434 1.032 RESID 94 (R): CB 31.088 31.088 30.113 0.975 RESID 94 (R): H 8.154 8.154 8.454 -0.300 RESID 95 (A): N 118.849 118.849 122.272 -3.423 RESID 95 (A): HA 4.293 4.293 4.189 0.104 RESID 95 (A): C 178.452 178.452 178.120 0.332 RESID 95 (A): CA 53.477 53.477 53.722 -0.245 RESID 95 (A): CB 20.147 20.147 19.078 1.069 RESID 95 (A): H 7.067 7.067 7.475 -0.408 RESID 96 (L): N 120.871 120.871 114.091 6.780 RESID 96 (L): HA 4.514 4.514 4.634 -0.120 RESID 96 (L): C 179.045 179.045 175.492 3.553 RESID 96 (L): CA 55.163 55.163 53.503 1.660 RESID 96 (L): CB 44.932 44.932 43.233 1.699 RESID 96 (L): H 7.396 7.396 7.514 -0.118 RESID 97 (K): N 121.289 121.289 118.653 2.636 RESID 97 (K): HA 4.408 4.408 4.423 -0.015 RESID 97 (K): C 178.629 178.629 176.229 2.400 RESID 97 (K): CA 56.294 56.294 54.289 2.005 RESID 97 (K): CB 33.395 33.395 35.570 -2.175 RESID 97 (K): H 8.274 8.274 8.271 0.003 RESID 98 (I): N 122.343 122.343 121.220 1.123 RESID 98 (I): HA 3.065 3.065 3.646 -0.581 RESID 98 (I): C 178.406 178.406 176.991 1.415 RESID 98 (I): CA 66.294 66.294 63.776 2.518 RESID 98 (I): CB 38.162 38.162 36.786 1.376 RESID 98 (I): H 8.396 8.396 8.458 -0.062 RESID 99 (G): N 118.074 118.074 116.466 1.608 RESID 99 (G): C 174.605 174.605 174.310 0.295 RESID 99 (G): CA 46.173 46.173 44.498 1.675 RESID 99 (G): H 8.988 8.988 8.814 0.174 RESID 100 (D): N 121.984 121.984 122.008 -0.024 RESID 100 (D): HA 4.795 4.795 4.846 -0.051 RESID 100 (D): C 175.344 175.344 175.204 0.140 RESID 100 (D): CA 55.037 55.037 54.051 0.986 RESID 100 (D): CB 43.953 43.953 42.856 1.097 RESID 100 (D): H 7.978 7.978 8.362 -0.384 RESID 101 (I): N 117.483 117.483 119.287 -1.804 RESID 101 (I): HA 5.160 5.160 4.481 0.679 RESID 101 (I): C 178.147 178.147 175.877 2.270 RESID 101 (I): CA 60.336 60.336 59.813 0.523 RESID 101 (I): CB 41.293 41.293 41.073 0.220 RESID 101 (I): H 8.048 8.048 8.077 -0.029 RESID 102 (S): N 126.778 126.778 125.100 1.678 RESID 102 (S): HA 4.526 4.526 4.731 -0.205 RESID 102 (S): C 172.735 172.735 173.594 -0.859 RESID 102 (S): CA 59.441 59.441 56.753 2.688 RESID 102 (S): CB 64.572 64.572 63.268 1.304 RESID 102 (S): H 9.722 9.722 9.029 0.693 RESID 103 (P): HA 4.819 4.819 4.545 0.274 RESID 103 (P): C 176.647 176.647 176.774 -0.127 RESID 103 (P): CA 63.128 63.128 62.373 0.755 RESID 103 (P): CB 33.439 33.439 32.684 0.755 RESID 104 (I): N 120.048 120.048 119.101 0.947 RESID 104 (I): HA 4.307 4.307 4.276 0.031 RESID 104 (I): C 178.021 178.021 176.465 1.556 RESID 104 (I): CA 65.141 65.141 61.911 3.230 RESID 104 (I): CB 38.970 38.970 38.031 0.939 RESID 104 (I): H 8.199 8.199 8.240 -0.041 RESID 105 (V): N 130.676 130.676 128.680 1.996 RESID 105 (V): HA 4.357 4.357 4.377 -0.020 RESID 105 (V): C 175.118 175.118 174.698 0.420 RESID 105 (V): CA 61.807 61.807 61.153 0.654 RESID 105 (V): CB 37.383 37.383 33.906 3.477 RESID 105 (V): H 9.285 9.285 8.806 0.479 RESID 106 (Q): N 128.464 128.464 127.971 0.493 RESID 106 (Q): HA 5.449 5.449 4.647 0.802 RESID 106 (Q): C 176.704 176.704 175.915 0.789 RESID 106 (Q): CA 56.060 56.060 56.715 -0.655 RESID 106 (Q): CB 31.032 31.032 28.697 2.335 RESID 106 (Q): H 8.900 8.900 8.887 0.013 RESID 107 (T): N 116.680 116.680 119.425 -2.745 RESID 107 (T): HA 4.978 4.978 4.615 0.363 RESID 107 (T): C 177.189 177.189 174.152 3.037 RESID 107 (T): CA 61.836 61.836 59.991 1.845 RESID 107 (T): CB 73.663 73.663 70.456 3.207 RESID 107 (T): H 9.275 9.275 8.960 0.315 RESID 108 (D): N 119.651 119.651 118.766 0.885 RESID 108 (D): HA 4.578 4.578 4.396 0.182 RESID 108 (D): C 179.034 179.034 176.331 2.703 RESID 108 (D): CA 57.955 57.955 56.545 1.410 RESID 108 (D): CB 42.016 42.016 40.575 1.440 RESID 108 (D): H 8.945 8.945 8.665 0.280 RESID 109 (S): N 114.257 114.257 114.561 -0.304 RESID 109 (S): HA 4.642 4.642 4.298 0.344 RESID 109 (S): C 177.224 177.224 173.755 3.469 RESID 109 (S): CA 62.788 62.788 60.010 2.778 RESID 109 (S): CB 64.767 64.767 63.484 1.283 RESID 109 (S): H 8.968 8.968 8.272 0.696 RESID 110 (G): N 111.288 111.288 106.487 4.801 RESID 110 (G): C 169.468 169.468 172.319 -2.851 RESID 110 (G): CA 46.698 46.698 44.644 2.054 RESID 110 (G): H 7.829 7.829 7.766 0.063 RESID 111 (L): N 122.506 122.506 121.230 1.276 RESID 111 (L): HA 5.371 5.371 5.211 0.160 RESID 111 (L): C 175.948 175.948 175.602 0.346 RESID 111 (L): CA 54.276 54.276 53.970 0.306 RESID 111 (L): CB 45.775 45.775 45.021 0.754 RESID 111 (L): H 8.143 8.143 8.503 -0.360 RESID 112 (H): N 119.518 119.518 122.848 -3.330 RESID 112 (H): HA 6.095 6.095 5.791 0.304 RESID 112 (H): C 179.186 179.186 174.840 4.346 RESID 112 (H): CA 55.380 55.380 54.568 0.812 RESID 112 (H): CB 33.838 33.838 33.228 0.610 RESID 112 (H): H 9.764 9.764 9.284 0.480 RESID 113 (I): N 113.128 113.128 119.804 -6.676 RESID 113 (I): HA 4.459 4.459 4.900 -0.441 RESID 113 (I): C 176.666 176.666 174.102 2.564 RESID 113 (I): CA 64.437 64.437 60.085 4.352 RESID 113 (I): CB 42.736 42.736 40.471 2.265 RESID 113 (I): H 8.117 8.117 8.351 -0.234 RESID 114 (I): N 125.121 125.121 123.860 1.261 RESID 114 (I): HA 4.770 4.770 5.036 -0.266 RESID 114 (I): C 173.792 173.792 174.040 -0.248 RESID 114 (I): CA 61.984 61.984 59.525 2.459 RESID 114 (I): CB 43.683 43.683 41.861 1.822 RESID 114 (I): H 8.604 8.604 9.167 -0.563 RESID 115 (K): N 127.966 127.966 122.697 5.269 RESID 115 (K): HA 5.173 5.173 5.291 -0.118 RESID 115 (K): C 177.267 177.267 174.956 2.311 RESID 115 (K): CA 54.375 54.375 53.772 0.603 RESID 115 (K): CB 36.513 36.513 36.039 0.474 RESID 115 (K): H 9.075 9.075 8.843 0.232 RESID 116 (R): N 126.762 126.762 123.852 2.910 RESID 116 (R): HA 4.335 4.335 4.170 0.165 RESID 116 (R): C 176.109 176.109 175.939 0.170 RESID 116 (R): CA 58.823 58.823 57.277 1.546 RESID 116 (R): CB 31.857 31.857 31.226 0.631 RESID 116 (R): H 7.830 7.830 8.491 -0.661 RESID 117 (L): N 128.545 128.545 127.501 1.044 RESID 117 (L): HA 4.623 4.623 4.649 -0.026 RESID 117 (L): C 176.857 176.857 175.685 1.172 RESID 117 (L): CA 55.992 55.992 54.990 1.002 RESID 117 (L): CB 45.139 45.139 43.808 1.331 RESID 117 (L): H 8.534 8.534 8.990 -0.456 N HA C CA CB H RESID 6 (E): 3.032 -0.056 2.083 2.103 1.278 0.494 RESID 7 (K): 4.895 0.411 1.757 -0.067 3.692 -0.053 RESID 8 (L): 0.177 -0.393 1.620 0.689 -0.250 -0.618 RESID 9 (R): -2.116 -0.333 1.824 1.576 2.624 -0.963 RESID 10 (A): 0.061 0.019 -0.816 0.610 1.630 -0.947 RESID 11 (A): -0.392 1.031 1.859 -0.164 2.243 0.403 RESID 12 (H): -1.396 0.321 -0.230 1.243 5.454 1.182 RESID 13 (L): 5.373 -0.921 -0.597 3.369 -0.629 -0.443 RESID 14 (L): 0.086 -0.844 0.836 0.156 0.080 0.025 RESID 15 (V): 1.843 -0.243 2.054 1.708 0.924 0.558 RESID 16 (K): -1.389 0.011 0.607 2.085 4.573 -0.365 RESID 17 (F): -3.904 0.198 -0.191 2.284 0.067 0.588 RESID 18 (S): 2.479 -0.152 4.555 0.821 0.851 0.364 RESID 19 (G): ----- ----- 0.862 1.259 ----- ----- RESID 20 (S): 5.511 -0.141 -0.391 4.387 0.590 0.025 RESID 21 (R): 5.683 -0.028 0.803 1.632 -0.510 0.168 RESID 22 (N): 1.965 0.275 ----- 0.001 0.544 0.814 RESID 23 (P): ----- -0.384 1.012 2.330 -0.825 ----- RESID 24 (V): 7.330 -0.131 2.814 2.760 0.432 1.320 RESID 25 (S): 1.204 -0.538 2.947 3.532 -1.891 0.895 RESID 26 (R): 6.714 0.424 -1.037 -0.419 1.049 -0.041 RESID 27 (R): 4.149 -0.430 0.582 0.373 2.761 -0.900 RESID 28 (T): 20.610 -0.175 1.053 0.250 -0.446 -0.508 RESID 29 (G): -1.525 ----- 0.946 0.747 ----- -1.040 RESID 30 (D): 1.175 -0.108 2.235 0.735 0.391 -0.246 RESID 31 (S): 0.206 -0.233 4.892 1.098 -1.860 1.036 RESID 32 (T): 3.942 -0.072 2.584 1.260 0.710 -0.422 RESID 33 (A): 1.266 -0.503 0.977 2.303 1.471 -0.143 RESID 34 (D): -1.745 0.105 0.561 0.943 0.354 0.538 RESID 35 (V): 1.757 -0.143 2.762 2.740 0.160 -0.167 RESID 36 (T): 1.175 -0.070 0.843 2.297 1.446 0.973 RESID 37 (Y): 3.092 -0.405 0.064 1.939 2.893 0.721 RESID 38 (E): -3.971 -0.038 1.551 1.221 1.611 0.841 RESID 39 (D): 0.786 0.077 1.540 0.986 0.610 0.040 RESID 40 (A): 3.306 -0.279 0.536 1.211 1.151 0.239 RESID 41 (I): -0.338 -0.146 0.945 -0.750 -0.496 -0.153 RESID 42 (K): 2.170 0.055 1.770 1.746 1.911 -0.758 RESID 43 (E): 1.150 0.239 1.124 0.699 1.198 0.183 RESID 44 (L): 0.357 -0.050 0.920 0.457 1.287 0.558 RESID 45 (Q): 2.276 -0.169 1.159 1.823 0.592 0.547 RESID 46 (K): 0.909 -0.026 2.140 1.000 0.323 0.448 RESID 47 (W): -1.694 -0.372 0.591 2.884 -0.102 -0.607 RESID 48 (S): 1.011 -0.098 1.148 1.758 ----- 0.225 RESID 49 (Q): -1.314 0.124 1.666 0.777 0.513 0.337 RESID 50 (R): 2.271 -0.278 0.131 1.464 1.597 -0.402 RESID 51 (I): 1.614 0.121 3.682 -0.095 2.470 -0.634 RESID 52 (A): 3.199 0.038 2.485 2.283 0.305 0.847 RESID 53 (S): -2.604 0.159 0.263 0.546 0.522 -0.108 RESID 54 (G): 1.353 ----- 0.812 1.644 ----- -0.393 RESID 55 (E): 1.979 -0.151 0.774 1.617 1.365 0.237 RESID 56 (V): -1.129 -0.038 0.496 -0.040 0.691 -0.229 RESID 57 (S): 4.839 -0.076 0.522 1.287 1.420 0.418 RESID 58 (F): 0.505 -0.478 0.730 1.839 2.164 0.169 RESID 59 (E): -0.845 0.006 1.603 1.425 1.142 0.546 RESID 60 (E): 4.003 0.058 1.635 1.085 2.156 0.209 RESID 61 (A): 1.769 0.448 0.853 1.857 2.834 1.061 RESID 62 (A): -0.554 -0.102 1.142 1.864 0.012 0.791 RESID 63 (S): 1.521 0.449 0.762 1.031 1.224 0.297 RESID 64 (Q): -0.001 -0.250 1.229 1.380 2.009 0.159 RESID 65 (R): -2.513 0.072 -0.239 -2.564 2.000 -0.737 RESID 66 (S): -1.452 -0.352 1.753 0.592 2.435 0.998 RESID 67 (D): -1.696 0.402 0.360 1.547 3.027 1.003 RESID 68 (C): 5.121 -0.155 0.594 1.310 0.508 0.460 RESID 69 (G): 6.521 ----- 0.376 1.313 ----- -0.212 RESID 70 (S): 2.643 0.174 2.358 1.168 1.552 1.708 RESID 71 (Y): 7.478 -0.175 0.473 3.028 -0.077 0.308 RESID 72 (A): 0.117 -0.035 0.473 0.248 1.258 -1.512 RESID 73 (S): 0.901 0.375 2.531 -1.138 0.963 0.001 RESID 74 (G): 3.286 ----- 0.410 3.527 ----- 0.519 RESID 75 (G): 17.980 ----- 2.429 0.596 ----- -0.457 RESID 76 (D): -2.089 -0.217 2.664 2.674 -0.672 -0.797 RESID 77 (L): 6.700 -0.175 1.678 2.642 1.795 0.432 RESID 78 (G): 1.866 ----- -1.263 0.018 ----- 0.901 RESID 79 (F): 0.319 0.731 3.925 -0.488 3.590 0.544 RESID 80 (F): 0.966 0.078 0.289 0.947 1.138 -0.257 RESID 81 (S): 1.138 0.399 0.979 -0.211 2.488 -0.416 RESID 82 (S): 3.191 0.281 1.673 1.024 1.268 0.299 RESID 83 (G): 8.416 ----- 2.265 1.975 ----- 2.045 RESID 84 (E): -2.023 -0.256 2.276 3.592 2.098 -0.945 RESID 85 (M): -0.466 0.059 1.108 -2.289 0.774 0.308 RESID 86 (M): 2.923 -0.518 2.667 4.116 -0.830 0.454 RESID 87 (K): 3.528 0.319 -1.420 1.596 1.321 0.256 RESID 88 (P): ----- 0.077 2.329 1.408 0.674 ----- RESID 89 (F): -4.540 -0.517 0.377 -0.076 2.211 -0.364 RESID 90 (E): 2.002 -0.300 0.344 2.159 1.510 -0.864 RESID 91 (D): -1.516 -0.108 2.142 0.834 0.325 1.139 RESID 92 (A): 0.341 -0.059 1.448 1.097 1.787 -0.116 RESID 93 (V): -1.172 -0.123 1.040 1.542 1.613 0.160 RESID 94 (R): -3.633 -0.142 -0.922 1.032 0.975 -0.300 RESID 95 (A): -3.423 0.104 0.332 -0.245 1.069 -0.408 RESID 96 (L): 6.780 -0.120 3.553 1.660 1.699 -0.118 RESID 97 (K): 2.636 -0.015 2.400 2.005 -2.175 0.003 RESID 98 (I): 1.123 -0.581 1.415 2.518 1.376 -0.062 RESID 99 (G): 1.608 ----- 0.295 1.675 ----- 0.174 RESID 100 (D): -0.024 -0.051 0.140 0.986 1.097 -0.384 RESID 101 (I): -1.804 0.679 2.270 0.523 0.220 -0.029 RESID 102 (S): 1.678 -0.205 -0.859 2.688 1.304 0.693 RESID 103 (P): ----- 0.274 -0.127 0.755 0.755 ----- RESID 104 (I): 0.947 0.031 1.556 3.230 0.939 -0.041 RESID 105 (V): 1.996 -0.020 0.420 0.654 3.477 0.479 RESID 106 (Q): 0.493 0.802 0.789 -0.655 2.335 0.013 RESID 107 (T): -2.745 0.363 3.037 1.845 3.207 0.315 RESID 108 (D): 0.885 0.182 2.703 1.410 1.440 0.280 RESID 109 (S): -0.304 0.344 3.469 2.778 1.283 0.696 RESID 110 (G): 4.801 ----- -2.851 2.054 ----- 0.063 RESID 111 (L): 1.276 0.160 0.346 0.306 0.754 -0.360 RESID 112 (H): -3.330 0.304 4.346 0.812 0.610 0.480 RESID 113 (I): -6.676 -0.441 2.564 4.352 2.265 -0.234 RESID 114 (I): 1.261 -0.266 -0.248 2.459 1.822 -0.563 RESID 115 (K): 5.269 -0.118 2.311 0.603 0.474 0.232 RESID 116 (R): 2.910 0.165 0.170 1.546 0.631 -0.661 RESID 117 (L): 1.044 -0.026 1.172 1.002 1.331 -0.456 DATA CS_STAT_INFO N RMS: 4.011 ppm Count: 109 Average Difference: -1.513 +/- 3.732 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 103 Average Difference: 0.028 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.772 ppm Count: 112 Average Difference: -1.222 +/- 1.290 ppm DATA CS_STAT_INFO CA RMS: 1.776 ppm Count: 113 Average Difference: -1.303 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.703 ppm Count: 102 Average Difference: -1.172 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 109 Average Difference: -0.118 +/- 0.613 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (S): N 117.478 117.478 118.402 -0.924 RESID 5 (S): HA 4.393 4.393 4.396 -0.003 RESID 5 (S): C 175.466 175.466 174.324 1.142 RESID 5 (S): CA 59.622 59.622 59.018 0.604 RESID 5 (S): CB 64.896 64.896 63.466 1.430 RESID 5 (S): H 8.317 8.317 7.954 0.363 RESID 6 (E): N 123.783 123.783 120.305 3.478 RESID 6 (E): HA 4.278 4.278 4.191 0.087 RESID 6 (E): C 177.189 177.189 174.933 2.256 RESID 6 (E): CA 57.791 57.791 56.832 0.959 RESID 6 (E): CB 31.568 31.568 29.509 2.059 RESID 6 (E): H 8.359 8.359 8.190 0.169 RESID 7 (K): N 122.875 122.875 123.021 -0.146 RESID 7 (K): HA 4.514 4.514 5.301 -0.787 RESID 7 (K): C 176.557 176.557 174.960 1.597 RESID 7 (K): CA 56.826 56.826 55.061 1.765 RESID 7 (K): CB 35.393 35.393 34.967 0.426 RESID 7 (K): H 8.193 8.193 8.153 0.040 RESID 8 (L): N 123.258 123.258 124.293 -1.035 RESID 8 (L): HA 4.394 4.394 4.867 -0.473 RESID 8 (L): C 175.699 175.699 173.897 1.802 RESID 8 (L): CA 54.542 54.542 53.760 0.782 RESID 8 (L): CB 46.512 46.512 47.592 -1.079 RESID 8 (L): H 8.265 8.265 9.390 -1.125 RESID 9 (R): N 117.197 117.197 119.586 -2.389 RESID 9 (R): HA 4.604 4.604 3.576 1.028 RESID 9 (R): C 175.633 175.633 173.538 2.095 RESID 9 (R): CA 57.175 57.175 55.415 1.760 RESID 9 (R): CB 35.420 35.420 33.172 2.248 RESID 9 (R): H 7.759 7.759 8.089 -0.330 RESID 10 (A): N 126.954 126.954 126.807 0.147 RESID 10 (A): HA 5.140 5.140 5.069 0.071 RESID 10 (A): C 174.004 174.004 174.815 -0.811 RESID 10 (A): CA 51.867 51.867 51.703 0.164 RESID 10 (A): CB 25.007 25.007 23.255 1.752 RESID 10 (A): H 7.637 7.637 8.498 -0.861 RESID 11 (A): N 122.081 122.081 123.247 -1.166 RESID 11 (A): HA 5.790 5.790 4.709 1.081 RESID 11 (A): C 177.446 177.446 175.072 2.374 RESID 11 (A): CA 50.276 50.276 50.123 0.153 RESID 11 (A): CB 23.621 23.621 20.607 3.014 RESID 11 (A): H 8.991 8.991 8.765 0.226 RESID 12 (H): N 118.002 118.002 118.880 -0.878 RESID 12 (H): HA 6.129 6.129 5.604 0.525 RESID 12 (H): C 172.689 172.689 172.641 0.048 RESID 12 (H): CA 55.096 55.096 53.816 1.280 RESID 12 (H): CB 38.732 38.732 33.104 5.628 RESID 12 (H): H 9.489 9.489 7.936 1.553 RESID 13 (L): N 126.276 126.276 120.966 5.310 RESID 13 (L): HA 3.906 3.906 4.917 -1.011 RESID 13 (L): C 174.163 174.163 174.756 -0.593 RESID 13 (L): CA 56.703 56.703 53.417 3.286 RESID 13 (L): CB 45.567 45.567 46.116 -0.549 RESID 13 (L): H 8.866 8.866 9.176 -0.310 RESID 14 (L): N 127.134 127.134 127.554 -0.420 RESID 14 (L): HA 4.738 4.738 5.677 -0.939 RESID 14 (L): C 175.626 175.626 174.727 0.899 RESID 14 (L): CA 53.603 53.603 53.354 0.249 RESID 14 (L): CB 45.695 45.695 45.966 -0.271 RESID 14 (L): H 7.762 7.762 8.722 -0.960 RESID 15 (V): N 129.450 129.450 127.810 1.640 RESID 15 (V): HA 4.410 4.410 4.690 -0.280 RESID 15 (V): C 177.055 177.055 175.112 1.943 RESID 15 (V): CA 62.841 62.841 60.651 2.190 RESID 15 (V): CB 34.389 34.389 33.052 1.337 RESID 15 (V): H 9.667 9.667 9.024 0.643 RESID 16 (K): N 127.188 127.188 128.684 -1.496 RESID 16 (K): HA 4.482 4.482 4.297 0.185 RESID 16 (K): C 176.034 176.034 176.085 -0.051 RESID 16 (K): CA 58.166 58.166 56.219 1.947 RESID 16 (K): CB 37.794 37.794 32.877 4.917 RESID 16 (K): H 9.138 9.138 9.635 -0.497 RESID 17 (F): N 117.138 117.138 121.807 -4.669 RESID 17 (F): HA 5.254 5.254 5.046 0.208 RESID 17 (F): C 176.588 176.588 177.248 -0.660 RESID 17 (F): CA 57.588 57.588 55.279 2.309 RESID 17 (F): CB 40.359 40.359 40.211 0.149 RESID 17 (F): H 8.617 8.617 8.355 0.262 RESID 18 (S): N 120.047 120.047 116.951 3.096 RESID 18 (S): HA 4.019 4.019 4.196 -0.177 RESID 18 (S): C 180.099 180.099 175.766 4.333 RESID 18 (S): CA 62.865 62.865 61.358 1.507 RESID 18 (S): CB 64.300 64.300 63.087 1.213 RESID 18 (S): H 9.437 9.437 9.059 0.378 RESID 19 (G): C 175.458 175.458 174.382 1.076 RESID 19 (G): CA 45.782 45.782 44.708 1.074 RESID 20 (S): N 120.550 120.550 114.477 6.073 RESID 20 (S): HA 3.839 3.839 4.085 -0.246 RESID 20 (S): C 174.702 174.702 175.212 -0.510 RESID 20 (S): CA 62.099 62.099 57.889 4.210 RESID 20 (S): CB 65.081 65.081 63.827 1.254 RESID 20 (S): H 7.236 7.236 7.306 -0.070 RESID 21 (R): N 123.998 123.998 122.289 1.709 RESID 21 (R): HA 4.063 4.063 3.987 0.076 RESID 21 (R): C 177.005 177.005 176.708 0.297 RESID 21 (R): CA 59.595 59.595 58.649 0.946 RESID 21 (R): CB 30.106 30.106 30.447 -0.341 RESID 21 (R): H 8.544 8.544 8.500 0.044 RESID 22 (N): N 116.403 116.403 116.178 0.225 RESID 22 (N): HA 5.264 5.264 5.041 0.223 RESID 22 (N): CA 50.820 50.820 50.717 0.103 RESID 22 (N): CB 40.496 40.496 39.689 0.807 RESID 22 (N): H 8.412 8.412 7.524 0.888 RESID 23 (P): HA 4.338 4.338 4.571 -0.233 RESID 23 (P): C 176.381 176.381 175.425 0.956 RESID 23 (P): CA 64.564 64.564 62.276 2.288 RESID 23 (P): CB 29.310 29.310 31.111 -1.801 RESID 24 (V): N 126.905 126.905 115.715 11.190 RESID 24 (V): HA 4.348 4.348 4.529 -0.181 RESID 24 (V): C 176.393 176.393 173.692 2.701 RESID 24 (V): CA 62.839 62.839 59.245 3.594 RESID 24 (V): CB 35.986 35.986 35.839 0.147 RESID 24 (V): H 8.810 8.810 7.094 1.716 RESID 25 (S): N 121.164 121.164 118.848 2.316 RESID 25 (S): HA 4.296 4.296 4.899 -0.603 RESID 25 (S): C 178.264 178.264 175.315 2.949 RESID 25 (S): CA 59.682 59.682 56.628 3.054 RESID 25 (S): CB 64.553 64.553 66.951 -2.398 RESID 25 (S): H 8.657 8.657 7.859 0.798 RESID 26 (R): N 129.578 129.578 122.520 7.058 RESID 26 (R): HA 4.344 4.344 3.938 0.406 RESID 26 (R): C 176.541 176.541 177.532 -0.991 RESID 26 (R): CA 57.260 57.260 57.474 -0.214 RESID 26 (R): CB 29.882 29.882 28.822 1.060 RESID 26 (R): H 8.837 8.837 8.950 -0.113 RESID 27 (R): N 119.514 119.514 115.404 4.110 RESID 27 (R): HA 3.790 3.790 4.171 -0.381 RESID 27 (R): C 177.905 177.905 177.362 0.543 RESID 27 (R): CA 58.816 58.816 58.342 0.474 RESID 27 (R): CB 33.064 33.064 30.443 2.621 RESID 27 (R): H 7.439 7.439 8.350 -0.911 RESID 28 (T): N 127.221 127.221 107.063 20.158 RESID 28 (T): HA 4.258 4.258 4.426 -0.168 RESID 28 (T): C 177.078 177.078 176.006 1.072 RESID 28 (T): CA 62.291 62.291 62.113 0.178 RESID 28 (T): CB 71.224 71.224 71.568 -0.344 RESID 28 (T): H 7.088 7.088 7.607 -0.519 RESID 29 (G): N 110.483 110.483 111.877 -1.394 RESID 29 (G): C 174.471 174.471 173.651 0.820 RESID 29 (G): CA 46.469 46.469 45.845 0.624 RESID 29 (G): H 7.678 7.678 8.683 -1.005 RESID 30 (D): N 120.302 120.302 120.099 0.203 RESID 30 (D): HA 4.763 4.763 4.800 -0.037 RESID 30 (D): C 177.147 177.147 174.593 2.554 RESID 30 (D): CA 54.763 54.763 54.208 0.555 RESID 30 (D): CB 42.950 42.950 42.342 0.608 RESID 30 (D): H 8.128 8.128 8.508 -0.380 RESID 31 (S): N 113.726 113.726 114.699 -0.973 RESID 31 (S): HA 4.629 4.629 5.056 -0.426 RESID 31 (S): C 178.127 178.127 173.682 4.445 RESID 31 (S): CA 58.869 58.869 57.783 1.086 RESID 31 (S): CB 64.796 64.796 66.743 -1.947 RESID 31 (S): H 8.633 8.633 7.712 0.921 RESID 32 (T): N 120.655 120.655 118.450 2.205 RESID 32 (T): HA 4.589 4.589 4.850 -0.261 RESID 32 (T): C 176.368 176.368 173.976 2.392 RESID 32 (T): CA 62.892 62.892 61.129 1.763 RESID 32 (T): CB 69.624 69.624 68.910 0.714 RESID 32 (T): H 8.397 8.397 8.941 -0.544 RESID 33 (A): N 124.923 124.923 124.067 0.856 RESID 33 (A): HA 3.795 3.795 4.359 -0.564 RESID 33 (A): C 177.708 177.708 176.657 1.051 RESID 33 (A): CA 55.828 55.828 53.321 2.507 RESID 33 (A): CB 19.849 19.849 18.254 1.595 RESID 33 (A): H 8.251 8.251 8.404 -0.153 RESID 34 (D): N 114.016 114.016 116.250 -2.234 RESID 34 (D): HA 4.731 4.731 4.619 0.112 RESID 34 (D): C 176.973 176.973 176.605 0.368 RESID 34 (D): CA 54.581 54.581 53.614 0.967 RESID 34 (D): CB 41.900 41.900 41.616 0.284 RESID 34 (D): H 8.398 8.398 7.960 0.438 RESID 35 (V): N 123.637 123.637 121.207 2.430 RESID 35 (V): HA 4.260 4.260 4.418 -0.158 RESID 35 (V): C 177.725 177.725 174.414 3.311 RESID 35 (V): CA 63.492 63.492 60.692 2.800 RESID 35 (V): CB 33.757 33.757 34.179 -0.423 RESID 35 (V): H 7.323 7.323 7.439 -0.116 RESID 36 (T): N 121.552 121.552 119.441 2.111 RESID 36 (T): HA 4.642 4.642 4.705 -0.063 RESID 36 (T): C 176.268 176.268 175.202 1.066 RESID 36 (T): CA 62.597 62.597 59.583 3.014 RESID 36 (T): CB 72.388 72.388 71.004 1.384 RESID 36 (T): H 9.078 9.078 8.031 1.047 RESID 37 (Y): N 122.486 122.486 120.972 1.514 RESID 37 (Y): HA 3.434 3.434 3.763 -0.329 RESID 37 (Y): C 177.216 177.216 177.049 0.167 RESID 37 (Y): CA 63.041 63.041 61.257 1.784 RESID 37 (Y): CB 39.494 39.494 36.659 2.835 RESID 37 (Y): H 9.247 9.247 8.763 0.484 RESID 38 (E): N 116.626 116.626 119.839 -3.213 RESID 38 (E): HA 3.679 3.679 3.542 0.137 RESID 38 (E): C 180.453 180.453 178.857 1.596 RESID 38 (E): CA 61.445 61.445 60.026 1.419 RESID 38 (E): CB 30.159 30.159 28.508 1.651 RESID 38 (E): H 8.782 8.782 8.075 0.707 RESID 39 (D): N 120.670 120.670 119.576 1.094 RESID 39 (D): HA 4.372 4.372 4.379 -0.007 RESID 39 (D): C 180.015 180.015 178.315 1.700 RESID 39 (D): CA 58.219 58.219 56.925 1.294 RESID 39 (D): CB 41.234 41.234 40.953 0.281 RESID 39 (D): H 7.916 7.916 7.565 0.351 RESID 40 (A): N 126.126 126.126 123.255 2.871 RESID 40 (A): HA 3.840 3.840 4.091 -0.251 RESID 40 (A): C 179.923 179.923 179.258 0.665 RESID 40 (A): CA 56.345 56.345 55.216 1.129 RESID 40 (A): CB 19.853 19.853 18.612 1.241 RESID 40 (A): H 8.318 8.318 8.237 0.081 RESID 41 (I): N 118.850 118.850 118.827 0.023 RESID 41 (I): HA 3.468 3.468 3.560 -0.092 RESID 41 (I): C 179.106 179.106 178.059 1.047 RESID 41 (I): CA 64.379 64.379 65.032 -0.653 RESID 41 (I): CB 37.291 37.291 37.834 -0.543 RESID 41 (I): H 8.151 8.151 8.010 0.141 RESID 42 (K): N 120.585 120.585 118.564 2.021 RESID 42 (K): HA 3.984 3.984 3.820 0.164 RESID 42 (K): C 180.883 180.883 178.548 2.335 RESID 42 (K): CA 60.885 60.885 60.084 0.801 RESID 42 (K): CB 33.541 33.541 31.963 1.578 RESID 42 (K): H 7.519 7.519 7.999 -0.480 RESID 43 (E): N 121.167 121.167 120.191 0.976 RESID 43 (E): HA 4.316 4.316 3.964 0.352 RESID 43 (E): C 179.969 179.969 178.810 1.159 RESID 43 (E): CA 60.006 60.006 59.431 0.575 RESID 43 (E): CB 30.741 30.741 29.367 1.374 RESID 43 (E): H 7.911 7.911 7.703 0.208 RESID 44 (L): N 121.081 121.081 120.204 0.877 RESID 44 (L): HA 4.191 4.191 4.219 -0.028 RESID 44 (L): C 180.778 180.778 179.781 0.997 RESID 44 (L): CA 58.933 58.933 58.464 0.469 RESID 44 (L): CB 42.885 42.885 41.521 1.364 RESID 44 (L): H 8.424 8.424 7.683 0.741 RESID 45 (Q): N 121.129 121.129 119.330 1.799 RESID 45 (Q): HA 4.029 4.029 4.256 -0.227 RESID 45 (Q): C 179.911 179.911 178.978 0.933 RESID 45 (Q): CA 60.359 60.359 58.020 2.339 RESID 45 (Q): CB 29.022 29.022 28.443 0.579 RESID 45 (Q): H 8.971 8.971 8.163 0.808 RESID 46 (K): N 121.830 121.830 121.073 0.757 RESID 46 (K): HA 4.007 4.007 3.965 0.042 RESID 46 (K): C 180.898 180.898 178.937 1.961 RESID 46 (K): CA 60.644 60.644 59.609 1.035 RESID 46 (K): CB 32.464 32.464 32.032 0.432 RESID 46 (K): H 7.769 7.769 7.959 -0.190 RESID 47 (W): N 119.737 119.737 120.909 -1.172 RESID 47 (W): HA 3.956 3.956 4.299 -0.343 RESID 47 (W): C 179.173 179.173 178.334 0.839 RESID 47 (W): CA 63.046 63.046 59.547 3.499 RESID 47 (W): CB 29.615 29.615 29.712 -0.097 RESID 47 (W): H 8.002 8.002 8.249 -0.247 RESID 48 (S): N 114.940 114.940 113.974 0.966 RESID 48 (S): HA 4.072 4.072 4.026 0.046 RESID 48 (S): C 178.249 178.249 177.019 1.230 RESID 48 (S): CA 63.707 63.707 60.837 2.870 RESID 48 (S): H 8.901 8.901 8.695 0.206 RESID 49 (Q): N 121.411 121.411 122.567 -1.156 RESID 49 (Q): HA 4.197 4.197 4.067 0.130 RESID 49 (Q): C 179.809 179.809 177.965 1.844 RESID 49 (Q): CA 59.859 59.859 58.958 0.901 RESID 49 (Q): CB 29.193 29.193 28.696 0.497 RESID 49 (Q): H 7.950 7.950 7.766 0.184 RESID 50 (R): N 121.809 121.809 120.026 1.783 RESID 50 (R): HA 4.051 4.051 4.368 -0.317 RESID 50 (R): C 179.464 179.464 179.333 0.131 RESID 50 (R): CA 61.047 61.047 59.555 1.492 RESID 50 (R): CB 31.993 31.993 30.530 1.463 RESID 50 (R): H 7.834 7.834 7.866 -0.032 RESID 51 (I): N 120.569 120.569 118.545 2.024 RESID 51 (I): HA 4.488 4.488 4.283 0.205 RESID 51 (I): C 181.848 181.848 177.887 3.961 RESID 51 (I): CA 64.563 64.563 64.510 0.053 RESID 51 (I): CB 40.693 40.693 37.904 2.789 RESID 51 (I): H 8.127 8.127 8.752 -0.625 RESID 52 (A): N 124.538 124.538 120.724 3.814 RESID 52 (A): HA 4.209 4.209 4.163 0.046 RESID 52 (A): C 181.120 181.120 178.789 2.331 RESID 52 (A): CA 56.419 56.419 54.125 2.294 RESID 52 (A): CB 19.416 19.416 19.072 0.344 RESID 52 (A): H 8.526 8.526 7.442 1.084 RESID 53 (S): N 111.097 111.097 113.794 -2.697 RESID 53 (S): HA 4.428 4.428 4.332 0.096 RESID 53 (S): C 176.608 176.608 176.195 0.413 RESID 53 (S): CA 60.248 60.248 59.413 0.835 RESID 53 (S): CB 65.098 65.098 64.376 0.722 RESID 53 (S): H 8.124 8.124 8.396 -0.272 RESID 54 (G): N 110.581 110.581 109.402 1.179 RESID 54 (G): C 175.699 175.699 174.968 0.731 RESID 54 (G): CA 46.431 46.431 44.828 1.603 RESID 54 (G): H 7.904 7.904 8.279 -0.375 RESID 55 (E): N 122.231 122.231 121.156 1.075 RESID 55 (E): HA 4.003 4.003 4.123 -0.120 RESID 55 (E): C 177.647 177.647 176.747 0.900 RESID 55 (E): CA 60.088 60.088 58.503 1.585 RESID 55 (E): CB 31.623 31.623 30.315 1.308 RESID 55 (E): H 8.204 8.204 7.935 0.269 RESID 56 (V): N 111.615 111.615 111.704 -0.089 RESID 56 (V): HA 4.579 4.579 4.460 0.119 RESID 56 (V): C 175.225 175.225 174.460 0.765 RESID 56 (V): CA 59.684 59.684 60.478 -0.794 RESID 56 (V): CB 36.533 36.533 35.295 1.238 RESID 56 (V): H 7.274 7.274 7.383 -0.109 RESID 57 (S): N 119.532 119.532 116.199 3.333 RESID 57 (S): HA 4.692 4.692 4.701 -0.009 RESID 57 (S): C 176.092 176.092 175.560 0.532 RESID 57 (S): CA 58.189 58.189 57.858 0.332 RESID 57 (S): CB 66.447 66.447 64.760 1.687 RESID 57 (S): H 8.637 8.637 8.217 0.420 RESID 58 (F): N 123.609 123.609 122.466 1.143 RESID 58 (F): HA 3.654 3.654 4.159 -0.505 RESID 58 (F): C 177.469 177.469 176.842 0.627 RESID 58 (F): CA 63.857 63.857 62.080 1.777 RESID 58 (F): CB 40.966 40.966 39.341 1.625 RESID 58 (F): H 9.326 9.326 9.129 0.197 RESID 59 (E): N 116.994 116.994 118.149 -1.155 RESID 59 (E): HA 4.205 4.205 4.171 0.034 RESID 59 (E): C 180.852 180.852 178.913 1.939 RESID 59 (E): CA 61.367 61.367 60.154 1.213 RESID 59 (E): CB 29.830 29.830 28.528 1.302 RESID 59 (E): H 9.464 9.464 8.677 0.787 RESID 60 (E): N 122.452 122.452 118.821 3.631 RESID 60 (E): HA 4.023 4.023 3.983 0.040 RESID 60 (E): C 179.899 179.899 178.527 1.372 RESID 60 (E): CA 60.013 60.013 58.898 1.115 RESID 60 (E): CB 31.185 31.185 29.131 2.054 RESID 60 (E): H 7.978 7.978 7.723 0.255 RESID 61 (A): N 123.053 123.053 121.538 1.515 RESID 61 (A): HA 3.581 3.581 3.136 0.445 RESID 61 (A): C 179.854 179.854 178.977 0.877 RESID 61 (A): CA 55.881 55.881 54.448 1.433 RESID 61 (A): CB 20.060 20.060 17.590 2.470 RESID 61 (A): H 8.157 8.157 7.147 1.010 RESID 62 (A): N 120.029 120.029 120.750 -0.721 RESID 62 (A): HA 3.552 3.552 3.981 -0.429 RESID 62 (A): C 181.080 181.080 180.180 0.900 RESID 62 (A): CA 56.418 56.418 55.053 1.365 RESID 62 (A): CB 18.042 18.042 18.346 -0.304 RESID 62 (A): H 8.540 8.540 8.580 -0.040 RESID 63 (S): N 113.010 113.010 111.852 1.158 RESID 63 (S): HA 4.766 4.766 4.417 0.349 RESID 63 (S): C 176.299 176.299 175.823 0.476 RESID 63 (S): CA 62.414 62.414 61.155 1.259 RESID 63 (S): CB 64.687 64.687 63.315 1.372 RESID 63 (S): H 8.013 8.013 7.827 0.186 RESID 64 (Q): N 115.830 115.830 117.493 -1.663 RESID 64 (Q): HA 4.130 4.130 4.351 -0.221 RESID 64 (Q): C 178.579 178.579 177.406 1.173 RESID 64 (Q): CA 58.366 58.366 58.041 0.326 RESID 64 (Q): CB 31.376 31.376 29.506 1.870 RESID 64 (Q): H 7.496 7.496 7.480 0.016 RESID 65 (R): N 115.716 115.716 117.393 -1.677 RESID 65 (R): HA 4.461 4.461 4.431 0.030 RESID 65 (R): C 176.601 176.601 177.125 -0.524 RESID 65 (R): CA 52.631 52.631 55.329 -2.698 RESID 65 (R): CB 32.656 32.656 30.790 1.866 RESID 65 (R): H 7.693 7.693 8.263 -0.570 RESID 66 (S): N 114.680 114.680 116.504 -1.824 RESID 66 (S): HA 4.222 4.222 4.653 -0.431 RESID 66 (S): C 177.034 177.034 175.313 1.721 RESID 66 (S): CA 59.677 59.677 59.194 0.483 RESID 66 (S): CB 65.786 65.786 63.509 2.277 RESID 66 (S): H 8.528 8.528 7.730 0.798 RESID 67 (D): N 123.612 123.612 125.366 -1.754 RESID 67 (D): HA 4.899 4.899 4.472 0.427 RESID 67 (D): C 176.674 176.674 176.361 0.313 RESID 67 (D): CA 55.991 55.991 54.559 1.431 RESID 67 (D): CB 43.657 43.657 40.638 3.019 RESID 67 (D): H 9.645 9.645 8.523 1.122 RESID 68 (C): N 124.716 124.716 119.432 5.284 RESID 68 (C): HA 4.445 4.445 4.540 -0.095 RESID 68 (C): C 177.747 177.747 177.183 0.564 RESID 68 (C): CA 60.118 60.118 58.242 1.875 RESID 68 (C): CB 30.459 30.459 30.115 0.344 RESID 68 (C): H 7.903 7.903 7.443 0.460 RESID 69 (G): N 118.503 118.503 112.603 5.900 RESID 69 (G): C 175.872 175.872 175.612 0.260 RESID 69 (G): CA 48.942 48.942 47.181 1.761 RESID 69 (G): H 8.811 8.811 8.980 -0.169 RESID 70 (S): N 120.316 120.316 117.719 2.597 RESID 70 (S): HA 4.245 4.245 4.080 0.165 RESID 70 (S): C 178.404 178.404 175.946 2.458 RESID 70 (S): CA 61.611 61.611 60.403 1.208 RESID 70 (S): CB 64.297 64.297 62.746 1.551 RESID 70 (S): H 9.556 9.556 7.721 1.835 RESID 71 (Y): N 129.376 129.376 121.047 8.329 RESID 71 (Y): HA 4.031 4.031 4.287 -0.256 RESID 71 (Y): C 177.613 177.613 176.586 1.027 RESID 71 (Y): CA 62.392 62.392 59.011 3.381 RESID 71 (Y): CB 36.797 36.797 36.904 -0.107 RESID 71 (Y): H 8.584 8.584 8.263 0.321 RESID 72 (A): N 122.673 122.673 119.270 3.403 RESID 72 (A): HA 3.645 3.645 3.892 -0.247 RESID 72 (A): C 179.011 179.011 178.133 0.878 RESID 72 (A): CA 54.290 54.290 53.113 1.177 RESID 72 (A): CB 19.121 19.121 18.106 1.015 RESID 72 (A): H 5.645 5.645 7.099 -1.454 RESID 73 (S): N 114.496 114.496 112.585 1.911 RESID 73 (S): HA 4.782 4.782 4.535 0.247 RESID 73 (S): C 177.320 177.320 174.604 2.716 RESID 73 (S): CA 57.287 57.287 57.903 -0.616 RESID 73 (S): CB 64.538 64.538 64.595 -0.057 RESID 73 (S): H 7.654 7.654 7.443 0.211 RESID 74 (G): N 112.182 112.182 108.511 3.671 RESID 74 (G): C 174.379 174.379 174.970 -0.591 RESID 74 (G): CA 48.434 48.434 45.361 3.073 RESID 74 (G): H 7.933 7.933 7.316 0.617 RESID 75 (G): N 126.463 126.463 108.512 17.951 RESID 75 (G): C 175.121 175.121 172.219 2.902 RESID 75 (G): CA 46.072 46.072 45.460 0.612 RESID 75 (G): H 7.994 7.994 8.340 -0.346 RESID 76 (D): N 118.815 118.815 120.505 -1.690 RESID 76 (D): HA 4.414 4.414 4.462 -0.048 RESID 76 (D): C 177.362 177.362 174.798 2.564 RESID 76 (D): CA 56.123 56.123 53.551 2.572 RESID 76 (D): CB 42.451 42.451 42.605 -0.154 RESID 76 (D): H 6.956 6.956 7.547 -0.591 RESID 77 (L): N 128.720 128.720 123.254 5.466 RESID 77 (L): HA 4.355 4.355 4.563 -0.208 RESID 77 (L): C 179.412 179.412 177.059 2.353 RESID 77 (L): CA 56.134 56.134 54.411 1.723 RESID 77 (L): CB 44.842 44.842 43.925 0.917 RESID 77 (L): H 8.694 8.694 8.329 0.365 RESID 78 (G): N 109.695 109.695 107.751 1.944 RESID 78 (G): C 173.473 173.473 173.512 -0.039 RESID 78 (G): CA 45.346 45.346 43.994 1.352 RESID 78 (G): H 8.682 8.682 7.401 1.281 RESID 79 (F): N 115.646 115.646 119.803 -4.157 RESID 79 (F): HA 5.219 5.219 4.402 0.817 RESID 79 (F): C 178.904 178.904 174.659 4.245 RESID 79 (F): CA 59.456 59.456 56.914 2.542 RESID 79 (F): CB 41.817 41.817 37.899 3.918 RESID 79 (F): H 8.203 8.203 8.056 0.147 RESID 80 (F): N 119.508 119.508 119.798 -0.290 RESID 80 (F): HA 5.137 5.137 5.039 0.098 RESID 80 (F): C 174.331 174.331 174.278 0.053 RESID 80 (F): CA 56.896 56.896 54.537 2.359 RESID 80 (F): CB 42.463 42.463 40.823 1.640 RESID 80 (F): H 9.112 9.112 8.467 0.645 RESID 81 (S): N 116.578 116.578 116.141 0.437 RESID 81 (S): HA 4.957 4.957 5.068 -0.111 RESID 81 (S): C 176.191 176.191 175.997 0.194 RESID 81 (S): CA 58.065 58.065 57.365 0.700 RESID 81 (S): CB 66.514 66.514 65.302 1.212 RESID 81 (S): H 8.930 8.930 8.353 0.577 RESID 82 (S): N 118.715 118.715 121.691 -2.976 RESID 82 (S): HA 4.420 4.420 4.289 0.131 RESID 82 (S): C 176.946 176.946 176.396 0.550 RESID 82 (S): CA 60.988 60.988 60.613 0.375 RESID 82 (S): CB 64.242 64.242 62.423 1.819 RESID 82 (S): H 8.751 8.751 8.855 -0.104 RESID 83 (G): N 117.069 117.069 108.934 8.135 RESID 83 (G): C 175.628 175.628 173.902 1.726 RESID 83 (G): CA 46.632 46.632 44.712 1.920 RESID 83 (G): H 10.009 10.009 8.205 1.804 RESID 84 (E): N 120.322 120.322 120.199 0.123 RESID 84 (E): HA 4.231 4.231 4.402 -0.171 RESID 84 (E): C 178.456 178.456 177.008 1.448 RESID 84 (E): CA 59.727 59.727 56.654 3.073 RESID 84 (E): CB 32.721 32.721 30.769 1.952 RESID 84 (E): H 7.812 7.812 8.318 -0.506 RESID 85 (M): N 117.156 117.156 117.749 -0.593 RESID 85 (M): HA 4.569 4.569 4.586 -0.017 RESID 85 (M): C 176.991 176.991 175.524 1.467 RESID 85 (M): CA 53.174 53.174 54.679 -1.505 RESID 85 (M): CB 34.386 34.386 33.247 1.139 RESID 85 (M): H 8.601 8.601 7.411 1.190 RESID 86 (M): N 119.413 119.413 119.763 -0.350 RESID 86 (M): HA 4.273 4.273 4.562 -0.289 RESID 86 (M): C 178.979 178.979 177.633 1.346 RESID 86 (M): CA 58.320 58.320 54.108 4.213 RESID 86 (M): CB 34.339 34.339 32.675 1.664 RESID 86 (M): H 8.413 8.413 8.256 0.157 RESID 87 (K): N 126.834 126.834 125.317 1.517 RESID 87 (K): HA 4.740 4.740 4.197 0.543 RESID 87 (K): C 175.267 175.267 176.583 -1.316 RESID 87 (K): CA 62.461 62.461 60.342 2.119 RESID 87 (K): CB 31.435 31.435 29.723 1.712 RESID 87 (K): H 9.099 9.099 8.903 0.196 RESID 88 (P): HA 4.465 4.465 4.350 0.115 RESID 88 (P): C 180.671 180.671 178.504 2.167 RESID 88 (P): CA 66.743 66.743 65.608 1.135 RESID 88 (P): CB 32.256 32.256 31.468 0.787 RESID 89 (F): N 116.583 116.583 119.714 -3.131 RESID 89 (F): HA 3.647 3.647 4.211 -0.564 RESID 89 (F): C 177.086 177.086 177.049 0.037 RESID 89 (F): CA 61.484 61.484 60.152 1.332 RESID 89 (F): CB 41.510 41.510 39.247 2.263 RESID 89 (F): H 7.102 7.102 7.516 -0.414 RESID 90 (E): N 120.506 120.506 119.717 0.789 RESID 90 (E): HA 3.724 3.724 3.685 0.039 RESID 90 (E): C 179.102 179.102 178.556 0.546 RESID 90 (E): CA 61.857 61.857 59.454 2.403 RESID 90 (E): CB 30.784 30.784 29.112 1.672 RESID 90 (E): H 8.126 8.126 8.835 -0.709 RESID 91 (D): N 118.355 118.355 119.311 -0.956 RESID 91 (D): HA 4.235 4.235 4.344 -0.109 RESID 91 (D): C 180.067 180.067 178.119 1.948 RESID 91 (D): CA 58.304 58.304 57.236 1.068 RESID 91 (D): CB 41.026 41.026 40.342 0.684 RESID 91 (D): H 9.121 9.121 7.901 1.220 RESID 92 (A): N 121.718 121.718 121.341 0.377 RESID 92 (A): HA 4.072 4.072 4.104 -0.032 RESID 92 (A): C 181.131 181.131 179.736 1.395 RESID 92 (A): CA 55.845 55.845 54.876 0.969 RESID 92 (A): CB 20.099 20.099 18.288 1.812 RESID 92 (A): H 7.154 7.154 7.412 -0.258 RESID 93 (V): N 117.315 117.315 118.436 -1.121 RESID 93 (V): HA 3.415 3.415 3.437 -0.022 RESID 93 (V): C 178.908 178.908 177.874 1.034 RESID 93 (V): CA 67.754 67.754 67.084 0.670 RESID 93 (V): CB 32.349 32.349 31.034 1.315 RESID 93 (V): H 7.797 7.797 7.411 0.386 RESID 94 (R): N 116.826 116.826 119.811 -2.985 RESID 94 (R): HA 3.854 3.854 3.990 -0.136 RESID 94 (R): C 177.858 177.858 179.118 -1.260 RESID 94 (R): CA 60.466 60.466 59.360 1.106 RESID 94 (R): CB 31.088 31.088 29.715 1.373 RESID 94 (R): H 8.154 8.154 7.926 0.228 RESID 95 (A): N 118.849 118.849 122.038 -3.189 RESID 95 (A): HA 4.293 4.293 4.153 0.140 RESID 95 (A): C 178.452 178.452 178.376 0.076 RESID 95 (A): CA 53.477 53.477 54.252 -0.775 RESID 95 (A): CB 20.147 20.147 18.995 1.152 RESID 95 (A): H 7.067 7.067 7.567 -0.500 RESID 96 (L): N 120.871 120.871 114.800 6.071 RESID 96 (L): HA 4.514 4.514 4.481 0.033 RESID 96 (L): C 179.045 179.045 175.766 3.279 RESID 96 (L): CA 55.163 55.163 54.181 0.982 RESID 96 (L): CB 44.932 44.932 42.843 2.088 RESID 96 (L): H 7.396 7.396 7.626 -0.230 RESID 97 (K): N 121.289 121.289 119.344 1.945 RESID 97 (K): HA 4.408 4.408 4.413 -0.005 RESID 97 (K): C 178.629 178.629 176.385 2.244 RESID 97 (K): CA 56.294 56.294 54.304 1.990 RESID 97 (K): CB 33.395 33.395 35.400 -2.005 RESID 97 (K): H 8.274 8.274 8.520 -0.246 RESID 98 (I): N 122.343 122.343 121.090 1.253 RESID 98 (I): HA 3.065 3.065 3.665 -0.600 RESID 98 (I): C 178.406 178.406 176.680 1.726 RESID 98 (I): CA 66.294 66.294 63.908 2.386 RESID 98 (I): CB 38.162 38.162 36.783 1.379 RESID 98 (I): H 8.396 8.396 8.475 -0.079 RESID 99 (G): N 118.074 118.074 116.680 1.394 RESID 99 (G): C 174.605 174.605 174.502 0.103 RESID 99 (G): CA 46.173 46.173 44.672 1.501 RESID 99 (G): H 8.988 8.988 9.004 -0.016 RESID 100 (D): N 121.984 121.984 122.695 -0.711 RESID 100 (D): HA 4.795 4.795 4.871 -0.076 RESID 100 (D): C 175.344 175.344 175.432 -0.088 RESID 100 (D): CA 55.037 55.037 54.474 0.563 RESID 100 (D): CB 43.953 43.953 42.470 1.483 RESID 100 (D): H 7.978 7.978 8.425 -0.447 RESID 101 (I): N 117.483 117.483 121.070 -3.587 RESID 101 (I): HA 5.160 5.160 4.828 0.332 RESID 101 (I): C 178.147 178.147 176.199 1.948 RESID 101 (I): CA 60.336 60.336 60.160 0.176 RESID 101 (I): CB 41.293 41.293 40.602 0.691 RESID 101 (I): H 8.048 8.048 8.259 -0.211 RESID 102 (S): N 126.778 126.778 124.786 1.992 RESID 102 (S): HA 4.526 4.526 4.864 -0.338 RESID 102 (S): C 172.735 172.735 173.230 -0.495 RESID 102 (S): CA 59.441 59.441 56.680 2.761 RESID 102 (S): CB 64.572 64.572 63.356 1.216 RESID 102 (S): H 9.722 9.722 8.985 0.737 RESID 103 (P): HA 4.819 4.819 4.518 0.301 RESID 103 (P): C 176.647 176.647 176.962 -0.315 RESID 103 (P): CA 63.128 63.128 62.361 0.766 RESID 103 (P): CB 33.439 33.439 32.584 0.855 RESID 104 (I): N 120.048 120.048 118.999 1.049 RESID 104 (I): HA 4.307 4.307 4.438 -0.131 RESID 104 (I): C 178.021 178.021 176.142 1.879 RESID 104 (I): CA 65.141 65.141 60.778 4.363 RESID 104 (I): CB 38.970 38.970 37.459 1.511 RESID 104 (I): H 8.199 8.199 8.268 -0.069 RESID 105 (V): N 130.676 130.676 127.744 2.932 RESID 105 (V): HA 4.357 4.357 4.413 -0.057 RESID 105 (V): C 175.118 175.118 174.896 0.222 RESID 105 (V): CA 61.807 61.807 61.146 0.661 RESID 105 (V): CB 37.383 37.383 33.839 3.544 RESID 105 (V): H 9.285 9.285 9.039 0.246 RESID 106 (Q): N 128.464 128.464 127.140 1.324 RESID 106 (Q): HA 5.449 5.449 4.716 0.733 RESID 106 (Q): C 176.704 176.704 175.876 0.828 RESID 106 (Q): CA 56.060 56.060 56.953 -0.893 RESID 106 (Q): CB 31.032 31.032 29.194 1.838 RESID 106 (Q): H 8.900 8.900 8.926 -0.026 RESID 107 (T): N 116.680 116.680 119.815 -3.135 RESID 107 (T): HA 4.978 4.978 4.636 0.342 RESID 107 (T): C 177.189 177.189 174.676 2.513 RESID 107 (T): CA 61.836 61.836 59.636 2.200 RESID 107 (T): CB 73.663 73.663 70.334 3.329 RESID 107 (T): H 9.275 9.275 8.963 0.312 RESID 108 (D): N 119.651 119.651 119.660 -0.009 RESID 108 (D): HA 4.578 4.578 4.346 0.232 RESID 108 (D): C 179.034 179.034 176.756 2.278 RESID 108 (D): CA 57.955 57.955 57.071 0.884 RESID 108 (D): CB 42.016 42.016 40.524 1.492 RESID 108 (D): H 8.945 8.945 8.743 0.202 RESID 109 (S): N 114.257 114.257 114.802 -0.545 RESID 109 (S): HA 4.642 4.642 4.341 0.301 RESID 109 (S): C 177.224 177.224 174.125 3.099 RESID 109 (S): CA 62.788 62.788 59.846 2.942 RESID 109 (S): CB 64.767 64.767 63.762 1.005 RESID 109 (S): H 8.968 8.968 8.277 0.691 RESID 110 (G): N 111.288 111.288 107.005 4.283 RESID 110 (G): C 169.468 169.468 172.284 -2.816 RESID 110 (G): CA 46.698 46.698 44.876 1.822 RESID 110 (G): H 7.829 7.829 7.665 0.164 RESID 111 (L): N 122.506 122.506 121.675 0.831 RESID 111 (L): HA 5.371 5.371 5.038 0.333 RESID 111 (L): C 175.948 175.948 175.629 0.319 RESID 111 (L): CA 54.276 54.276 54.054 0.222 RESID 111 (L): CB 45.775 45.775 44.569 1.206 RESID 111 (L): H 8.143 8.143 8.485 -0.342 RESID 112 (H): N 119.518 119.518 122.834 -3.316 RESID 112 (H): HA 6.095 6.095 5.891 0.204 RESID 112 (H): C 179.186 179.186 175.011 4.175 RESID 112 (H): CA 55.380 55.380 54.433 0.947 RESID 112 (H): CB 33.838 33.838 33.208 0.630 RESID 112 (H): H 9.764 9.764 9.027 0.737 RESID 113 (I): N 113.128 113.128 119.749 -6.621 RESID 113 (I): HA 4.459 4.459 5.163 -0.704 RESID 113 (I): C 176.666 176.666 174.357 2.309 RESID 113 (I): CA 64.437 64.437 60.021 4.416 RESID 113 (I): CB 42.736 42.736 40.371 2.365 RESID 113 (I): H 8.117 8.117 8.347 -0.230 RESID 114 (I): N 125.121 125.121 123.745 1.376 RESID 114 (I): HA 4.770 4.770 5.312 -0.542 RESID 114 (I): C 173.792 173.792 174.331 -0.539 RESID 114 (I): CA 61.984 61.984 59.874 2.110 RESID 114 (I): CB 43.683 43.683 42.386 1.297 RESID 114 (I): H 8.604 8.604 9.000 -0.396 RESID 115 (K): N 127.966 127.966 122.269 5.697 RESID 115 (K): HA 5.173 5.173 5.698 -0.525 RESID 115 (K): C 177.267 177.267 175.163 2.104 RESID 115 (K): CA 54.375 54.375 54.108 0.267 RESID 115 (K): CB 36.513 36.513 36.835 -0.322 RESID 115 (K): H 9.075 9.075 9.353 -0.278 RESID 116 (R): N 126.762 126.762 123.914 2.848 RESID 116 (R): HA 4.335 4.335 4.259 0.076 RESID 116 (R): C 176.109 176.109 175.995 0.114 RESID 116 (R): CA 58.823 58.823 57.252 1.571 RESID 116 (R): CB 31.857 31.857 31.295 0.562 RESID 116 (R): H 7.830 7.830 8.577 -0.747 RESID 117 (L): N 128.545 128.545 127.703 0.842 RESID 117 (L): HA 4.623 4.623 4.672 -0.049 RESID 117 (L): C 176.857 176.857 175.754 1.103 RESID 117 (L): CA 55.992 55.992 54.989 1.003 RESID 117 (L): CB 45.139 45.139 43.619 1.520 RESID 117 (L): H 8.534 8.534 8.993 -0.459 N HA C CA CB H RESID 6 (E): 3.478 0.087 2.256 0.959 2.059 0.169 RESID 7 (K): -0.146 -0.787 1.597 1.765 0.426 0.040 RESID 8 (L): -1.035 -0.473 1.802 0.782 -1.079 -1.125 RESID 9 (R): -2.389 1.028 2.095 1.760 2.248 -0.330 RESID 10 (A): 0.147 0.071 -0.811 0.164 1.752 -0.861 RESID 11 (A): -1.166 1.081 2.374 0.153 3.014 0.226 RESID 12 (H): -0.878 0.525 0.048 1.280 5.628 1.553 RESID 13 (L): 5.310 -1.011 -0.593 3.286 -0.549 -0.310 RESID 14 (L): -0.420 -0.939 0.899 0.249 -0.271 -0.960 RESID 15 (V): 1.640 -0.280 1.943 2.190 1.337 0.643 RESID 16 (K): -1.496 0.185 -0.051 1.947 4.917 -0.497 RESID 17 (F): -4.669 0.208 -0.660 2.309 0.149 0.262 RESID 18 (S): 3.096 -0.177 4.333 1.507 1.213 0.378 RESID 19 (G): ----- ----- 1.076 1.074 ----- ----- RESID 20 (S): 6.073 -0.246 -0.510 4.210 1.254 -0.070 RESID 21 (R): 1.709 0.076 0.297 0.946 -0.341 0.044 RESID 22 (N): 0.225 0.223 ----- 0.103 0.807 0.888 RESID 23 (P): ----- -0.233 0.956 2.288 -1.801 ----- RESID 24 (V): 11.190 -0.181 2.701 3.594 0.147 1.716 RESID 25 (S): 2.316 -0.603 2.949 3.054 -2.398 0.798 RESID 26 (R): 7.058 0.406 -0.991 -0.214 1.060 -0.113 RESID 27 (R): 4.110 -0.381 0.543 0.474 2.621 -0.911 RESID 28 (T): 20.158 -0.168 1.072 0.178 -0.344 -0.519 RESID 29 (G): -1.394 ----- 0.820 0.624 ----- -1.005 RESID 30 (D): 0.203 -0.037 2.554 0.555 0.608 -0.380 RESID 31 (S): -0.973 -0.426 4.445 1.086 -1.947 0.921 RESID 32 (T): 2.205 -0.261 2.392 1.763 0.714 -0.544 RESID 33 (A): 0.856 -0.564 1.051 2.507 1.595 -0.153 RESID 34 (D): -2.234 0.112 0.368 0.967 0.284 0.438 RESID 35 (V): 2.430 -0.158 3.311 2.800 -0.423 -0.116 RESID 36 (T): 2.111 -0.063 1.066 3.014 1.384 1.047 RESID 37 (Y): 1.514 -0.329 0.167 1.784 2.835 0.484 RESID 38 (E): -3.213 0.137 1.596 1.419 1.651 0.707 RESID 39 (D): 1.094 -0.007 1.700 1.294 0.281 0.351 RESID 40 (A): 2.871 -0.251 0.665 1.129 1.241 0.081 RESID 41 (I): 0.023 -0.092 1.047 -0.653 -0.543 0.141 RESID 42 (K): 2.021 0.164 2.335 0.801 1.578 -0.480 RESID 43 (E): 0.976 0.352 1.159 0.575 1.374 0.208 RESID 44 (L): 0.877 -0.028 0.997 0.469 1.364 0.741 RESID 45 (Q): 1.799 -0.227 0.933 2.339 0.579 0.808 RESID 46 (K): 0.757 0.042 1.961 1.035 0.432 -0.190 RESID 47 (W): -1.172 -0.343 0.839 3.499 -0.097 -0.247 RESID 48 (S): 0.966 0.046 1.230 2.870 ----- 0.206 RESID 49 (Q): -1.156 0.130 1.844 0.901 0.497 0.184 RESID 50 (R): 1.783 -0.317 0.131 1.492 1.463 -0.032 RESID 51 (I): 2.024 0.205 3.961 0.053 2.789 -0.625 RESID 52 (A): 3.814 0.046 2.331 2.294 0.344 1.084 RESID 53 (S): -2.697 0.096 0.413 0.835 0.722 -0.272 RESID 54 (G): 1.179 ----- 0.731 1.603 ----- -0.375 RESID 55 (E): 1.075 -0.120 0.900 1.585 1.308 0.269 RESID 56 (V): -0.089 0.119 0.765 -0.794 1.238 -0.109 RESID 57 (S): 3.333 -0.009 0.532 0.332 1.687 0.420 RESID 58 (F): 1.143 -0.505 0.627 1.777 1.625 0.197 RESID 59 (E): -1.155 0.034 1.939 1.213 1.302 0.787 RESID 60 (E): 3.631 0.040 1.372 1.115 2.054 0.255 RESID 61 (A): 1.515 0.445 0.877 1.433 2.470 1.010 RESID 62 (A): -0.721 -0.429 0.900 1.365 -0.304 -0.040 RESID 63 (S): 1.158 0.349 0.476 1.259 1.372 0.186 RESID 64 (Q): -1.663 -0.221 1.173 0.326 1.870 0.016 RESID 65 (R): -1.677 0.030 -0.524 -2.698 1.866 -0.570 RESID 66 (S): -1.824 -0.431 1.721 0.483 2.277 0.798 RESID 67 (D): -1.754 0.427 0.313 1.431 3.019 1.122 RESID 68 (C): 5.284 -0.095 0.564 1.875 0.344 0.460 RESID 69 (G): 5.900 ----- 0.260 1.761 ----- -0.169 RESID 70 (S): 2.597 0.165 2.458 1.208 1.551 1.835 RESID 71 (Y): 8.329 -0.256 1.027 3.381 -0.107 0.321 RESID 72 (A): 3.403 -0.247 0.878 1.177 1.015 -1.454 RESID 73 (S): 1.911 0.247 2.716 -0.616 -0.057 0.211 RESID 74 (G): 3.671 ----- -0.591 3.073 ----- 0.617 RESID 75 (G): 17.951 ----- 2.902 0.612 ----- -0.346 RESID 76 (D): -1.690 -0.048 2.564 2.572 -0.154 -0.591 RESID 77 (L): 5.466 -0.208 2.353 1.723 0.917 0.365 RESID 78 (G): 1.944 ----- -0.039 1.352 ----- 1.281 RESID 79 (F): -4.157 0.817 4.245 2.542 3.918 0.147 RESID 80 (F): -0.290 0.098 0.053 2.359 1.640 0.645 RESID 81 (S): 0.437 -0.111 0.194 0.700 1.212 0.577 RESID 82 (S): -2.976 0.131 0.550 0.375 1.819 -0.104 RESID 83 (G): 8.135 ----- 1.726 1.920 ----- 1.804 RESID 84 (E): 0.123 -0.171 1.448 3.073 1.952 -0.506 RESID 85 (M): -0.593 -0.017 1.467 -1.505 1.139 1.190 RESID 86 (M): -0.350 -0.289 1.346 4.213 1.664 0.157 RESID 87 (K): 1.517 0.543 -1.316 2.119 1.712 0.196 RESID 88 (P): ----- 0.115 2.167 1.135 0.787 ----- RESID 89 (F): -3.131 -0.564 0.037 1.332 2.263 -0.414 RESID 90 (E): 0.789 0.039 0.546 2.403 1.672 -0.709 RESID 91 (D): -0.956 -0.109 1.948 1.068 0.684 1.220 RESID 92 (A): 0.377 -0.032 1.395 0.969 1.812 -0.258 RESID 93 (V): -1.121 -0.022 1.034 0.670 1.315 0.386 RESID 94 (R): -2.985 -0.136 -1.260 1.106 1.373 0.228 RESID 95 (A): -3.189 0.140 0.076 -0.775 1.152 -0.500 RESID 96 (L): 6.071 0.033 3.279 0.982 2.088 -0.230 RESID 97 (K): 1.945 -0.005 2.244 1.990 -2.005 -0.246 RESID 98 (I): 1.253 -0.600 1.726 2.386 1.379 -0.079 RESID 99 (G): 1.394 ----- 0.103 1.501 ----- -0.016 RESID 100 (D): -0.711 -0.076 -0.088 0.563 1.483 -0.447 RESID 101 (I): -3.587 0.332 1.948 0.176 0.691 -0.211 RESID 102 (S): 1.992 -0.338 -0.495 2.761 1.216 0.737 RESID 103 (P): ----- 0.301 -0.315 0.766 0.855 ----- RESID 104 (I): 1.049 -0.131 1.879 4.363 1.511 -0.069 RESID 105 (V): 2.932 -0.057 0.222 0.661 3.544 0.246 RESID 106 (Q): 1.324 0.733 0.828 -0.893 1.838 -0.026 RESID 107 (T): -3.135 0.342 2.513 2.200 3.329 0.312 RESID 108 (D): -0.009 0.232 2.278 0.884 1.492 0.202 RESID 109 (S): -0.545 0.301 3.099 2.942 1.005 0.691 RESID 110 (G): 4.283 ----- -2.816 1.822 ----- 0.164 RESID 111 (L): 0.831 0.333 0.319 0.222 1.206 -0.342 RESID 112 (H): -3.316 0.204 4.175 0.947 0.630 0.737 RESID 113 (I): -6.621 -0.704 2.309 4.416 2.365 -0.230 RESID 114 (I): 1.376 -0.542 -0.539 2.110 1.297 -0.396 RESID 115 (K): 5.697 -0.525 2.104 0.267 -0.322 -0.278 RESID 116 (R): 2.848 0.076 0.114 1.571 0.562 -0.747 RESID 117 (L): 0.842 -0.049 1.103 1.003 1.520 -0.459 DATA CS_STAT_INFO N RMS: 3.970 ppm Count: 109 Average Difference: -1.242 +/- 3.788 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 103 Average Difference: 0.037 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.740 ppm Count: 112 Average Difference: -1.181 +/- 1.283 ppm DATA CS_STAT_INFO CA RMS: 1.834 ppm Count: 113 Average Difference: -1.381 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.722 ppm Count: 102 Average Difference: -1.168 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 109 Average Difference: -0.134 +/- 0.628 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (S): N 117.478 117.478 116.793 0.685 RESID 5 (S): HA 4.393 4.393 4.358 0.035 RESID 5 (S): C 175.466 175.466 174.722 0.744 RESID 5 (S): CA 59.622 59.622 59.715 -0.093 RESID 5 (S): CB 64.896 64.896 63.318 1.578 RESID 5 (S): H 8.317 8.317 8.191 0.126 RESID 6 (E): N 123.783 123.783 118.592 5.191 RESID 6 (E): HA 4.278 4.278 4.543 -0.265 RESID 6 (E): C 177.189 177.189 174.839 2.350 RESID 6 (E): CA 57.791 57.791 55.079 2.712 RESID 6 (E): CB 31.568 31.568 31.038 0.530 RESID 6 (E): H 8.359 8.359 7.714 0.645 RESID 7 (K): N 122.875 122.875 117.610 5.265 RESID 7 (K): HA 4.514 4.514 4.223 0.291 RESID 7 (K): C 176.557 176.557 175.394 1.163 RESID 7 (K): CA 56.826 56.826 57.035 -0.209 RESID 7 (K): CB 35.393 35.393 31.792 3.601 RESID 7 (K): H 8.193 8.193 8.452 -0.259 RESID 8 (L): N 123.258 123.258 122.266 0.992 RESID 8 (L): HA 4.394 4.394 4.891 -0.497 RESID 8 (L): C 175.699 175.699 173.956 1.743 RESID 8 (L): CA 54.542 54.542 53.501 1.041 RESID 8 (L): CB 46.512 46.512 47.092 -0.580 RESID 8 (L): H 8.265 8.265 8.964 -0.699 RESID 9 (R): N 117.197 117.197 117.467 -0.270 RESID 9 (R): HA 4.604 4.604 3.419 1.185 RESID 9 (R): C 175.633 175.633 173.259 2.374 RESID 9 (R): CA 57.175 57.175 55.236 1.939 RESID 9 (R): CB 35.420 35.420 32.294 3.126 RESID 9 (R): H 7.759 7.759 8.331 -0.572 RESID 10 (A): N 126.954 126.954 126.740 0.214 RESID 10 (A): HA 5.140 5.140 5.083 0.057 RESID 10 (A): C 174.004 174.004 174.812 -0.808 RESID 10 (A): CA 51.867 51.867 51.556 0.311 RESID 10 (A): CB 25.007 25.007 23.223 1.784 RESID 10 (A): H 7.637 7.637 8.612 -0.975 RESID 11 (A): N 122.081 122.081 123.271 -1.190 RESID 11 (A): HA 5.790 5.790 4.537 1.253 RESID 11 (A): C 177.446 177.446 175.245 2.201 RESID 11 (A): CA 50.276 50.276 50.314 -0.038 RESID 11 (A): CB 23.621 23.621 20.841 2.780 RESID 11 (A): H 8.991 8.991 8.441 0.550 RESID 12 (H): N 118.002 118.002 118.753 -0.751 RESID 12 (H): HA 6.129 6.129 5.554 0.575 RESID 12 (H): C 172.689 172.689 172.863 -0.174 RESID 12 (H): CA 55.096 55.096 53.588 1.508 RESID 12 (H): CB 38.732 38.732 33.276 5.456 RESID 12 (H): H 9.489 9.489 7.907 1.582 RESID 13 (L): N 126.276 126.276 119.976 6.300 RESID 13 (L): HA 3.906 3.906 5.031 -1.125 RESID 13 (L): C 174.163 174.163 174.584 -0.421 RESID 13 (L): CA 56.703 56.703 53.700 3.003 RESID 13 (L): CB 45.567 45.567 46.338 -0.771 RESID 13 (L): H 8.866 8.866 9.154 -0.288 RESID 14 (L): N 127.134 127.134 126.524 0.610 RESID 14 (L): HA 4.738 4.738 5.294 -0.556 RESID 14 (L): C 175.626 175.626 174.573 1.053 RESID 14 (L): CA 53.603 53.603 53.435 0.168 RESID 14 (L): CB 45.695 45.695 44.668 1.027 RESID 14 (L): H 7.762 7.762 8.553 -0.791 RESID 15 (V): N 129.450 129.450 127.948 1.502 RESID 15 (V): HA 4.410 4.410 4.419 -0.009 RESID 15 (V): C 177.055 177.055 174.733 2.322 RESID 15 (V): CA 62.841 62.841 61.305 1.536 RESID 15 (V): CB 34.389 34.389 34.854 -0.465 RESID 15 (V): H 9.667 9.667 8.522 1.145 RESID 16 (K): N 127.188 127.188 125.983 1.205 RESID 16 (K): HA 4.482 4.482 4.594 -0.112 RESID 16 (K): C 176.034 176.034 175.697 0.337 RESID 16 (K): CA 58.166 58.166 55.160 3.006 RESID 16 (K): CB 37.794 37.794 34.612 3.182 RESID 16 (K): H 9.138 9.138 8.554 0.584 RESID 17 (F): N 117.138 117.138 120.777 -3.639 RESID 17 (F): HA 5.254 5.254 4.979 0.275 RESID 17 (F): C 176.588 176.588 176.965 -0.377 RESID 17 (F): CA 57.588 57.588 55.307 2.281 RESID 17 (F): CB 40.359 40.359 39.947 0.412 RESID 17 (F): H 8.617 8.617 8.368 0.249 RESID 18 (S): N 120.047 120.047 116.729 3.318 RESID 18 (S): HA 4.019 4.019 4.216 -0.197 RESID 18 (S): C 180.099 180.099 175.769 4.330 RESID 18 (S): CA 62.865 62.865 60.993 1.872 RESID 18 (S): CB 64.300 64.300 63.095 1.205 RESID 18 (S): H 9.437 9.437 9.248 0.189 RESID 19 (G): C 175.458 175.458 174.388 1.070 RESID 19 (G): CA 45.782 45.782 44.729 1.053 RESID 20 (S): N 120.550 120.550 115.220 5.330 RESID 20 (S): HA 3.839 3.839 4.144 -0.305 RESID 20 (S): C 174.702 174.702 175.217 -0.515 RESID 20 (S): CA 62.099 62.099 58.068 4.031 RESID 20 (S): CB 65.081 65.081 63.909 1.172 RESID 20 (S): H 7.236 7.236 7.130 0.106 RESID 21 (R): N 123.998 123.998 120.593 3.405 RESID 21 (R): HA 4.063 4.063 4.119 -0.056 RESID 21 (R): C 177.005 177.005 176.140 0.865 RESID 21 (R): CA 59.595 59.595 57.640 1.955 RESID 21 (R): CB 30.106 30.106 30.372 -0.266 RESID 21 (R): H 8.544 8.544 8.221 0.323 RESID 22 (N): N 116.403 116.403 116.607 -0.204 RESID 22 (N): HA 5.264 5.264 4.974 0.290 RESID 22 (N): CA 50.820 50.820 50.987 -0.168 RESID 22 (N): CB 40.496 40.496 40.514 -0.018 RESID 22 (N): H 8.412 8.412 7.520 0.892 RESID 23 (P): HA 4.338 4.338 4.612 -0.274 RESID 23 (P): C 176.381 176.381 175.360 1.021 RESID 23 (P): CA 64.564 64.564 62.278 2.286 RESID 23 (P): CB 29.310 29.310 30.265 -0.955 RESID 24 (V): N 126.905 126.905 115.397 11.508 RESID 24 (V): HA 4.348 4.348 4.474 -0.126 RESID 24 (V): C 176.393 176.393 173.800 2.593 RESID 24 (V): CA 62.839 62.839 59.642 3.197 RESID 24 (V): CB 35.986 35.986 35.841 0.145 RESID 24 (V): H 8.810 8.810 7.337 1.473 RESID 25 (S): N 121.164 121.164 118.419 2.745 RESID 25 (S): HA 4.296 4.296 5.048 -0.752 RESID 25 (S): C 178.264 178.264 175.210 3.054 RESID 25 (S): CA 59.682 59.682 56.145 3.537 RESID 25 (S): CB 64.553 64.553 66.816 -2.263 RESID 25 (S): H 8.657 8.657 7.891 0.766 RESID 26 (R): N 129.578 129.578 121.879 7.699 RESID 26 (R): HA 4.344 4.344 3.959 0.385 RESID 26 (R): C 176.541 176.541 177.454 -0.913 RESID 26 (R): CA 57.260 57.260 56.837 0.423 RESID 26 (R): CB 29.882 29.882 28.738 1.144 RESID 26 (R): H 8.837 8.837 8.839 -0.002 RESID 27 (R): N 119.514 119.514 115.527 3.987 RESID 27 (R): HA 3.790 3.790 4.303 -0.513 RESID 27 (R): C 177.905 177.905 177.433 0.472 RESID 27 (R): CA 58.816 58.816 58.408 0.408 RESID 27 (R): CB 33.064 33.064 30.488 2.576 RESID 27 (R): H 7.439 7.439 8.323 -0.884 RESID 28 (T): N 127.221 127.221 106.826 20.395 RESID 28 (T): HA 4.258 4.258 4.464 -0.206 RESID 28 (T): C 177.078 177.078 176.053 1.025 RESID 28 (T): CA 62.291 62.291 62.069 0.222 RESID 28 (T): CB 71.224 71.224 71.907 -0.683 RESID 28 (T): H 7.088 7.088 7.659 -0.571 RESID 29 (G): N 110.483 110.483 111.782 -1.299 RESID 29 (G): C 174.471 174.471 173.497 0.974 RESID 29 (G): CA 46.469 46.469 45.683 0.786 RESID 29 (G): H 7.678 7.678 8.746 -1.068 RESID 30 (D): N 120.302 120.302 119.285 1.017 RESID 30 (D): HA 4.763 4.763 4.864 -0.101 RESID 30 (D): C 177.147 177.147 174.730 2.417 RESID 30 (D): CA 54.763 54.763 54.094 0.669 RESID 30 (D): CB 42.950 42.950 42.266 0.684 RESID 30 (D): H 8.128 8.128 8.177 -0.049 RESID 31 (S): N 113.726 113.726 113.955 -0.229 RESID 31 (S): HA 4.629 4.629 4.988 -0.359 RESID 31 (S): C 178.127 178.127 173.155 4.972 RESID 31 (S): CA 58.869 58.869 57.878 0.991 RESID 31 (S): CB 64.796 64.796 66.888 -2.092 RESID 31 (S): H 8.633 8.633 7.741 0.892 RESID 32 (T): N 120.655 120.655 118.234 2.421 RESID 32 (T): HA 4.589 4.589 4.834 -0.245 RESID 32 (T): C 176.368 176.368 173.660 2.708 RESID 32 (T): CA 62.892 62.892 61.018 1.874 RESID 32 (T): CB 69.624 69.624 68.921 0.703 RESID 32 (T): H 8.397 8.397 8.984 -0.587 RESID 33 (A): N 124.923 124.923 124.096 0.827 RESID 33 (A): HA 3.795 3.795 4.323 -0.528 RESID 33 (A): C 177.708 177.708 176.654 1.054 RESID 33 (A): CA 55.828 55.828 52.671 3.157 RESID 33 (A): CB 19.849 19.849 17.304 2.545 RESID 33 (A): H 8.251 8.251 8.693 -0.442 RESID 34 (D): N 114.016 114.016 118.077 -4.061 RESID 34 (D): HA 4.731 4.731 4.684 0.047 RESID 34 (D): C 176.973 176.973 176.907 0.066 RESID 34 (D): CA 54.581 54.581 54.135 0.446 RESID 34 (D): CB 41.900 41.900 41.875 0.025 RESID 34 (D): H 8.398 8.398 8.194 0.204 RESID 35 (V): N 123.637 123.637 121.381 2.256 RESID 35 (V): HA 4.260 4.260 4.457 -0.197 RESID 35 (V): C 177.725 177.725 174.745 2.980 RESID 35 (V): CA 63.492 63.492 60.735 2.757 RESID 35 (V): CB 33.757 33.757 33.429 0.328 RESID 35 (V): H 7.323 7.323 7.571 -0.248 RESID 36 (T): N 121.552 121.552 119.750 1.802 RESID 36 (T): HA 4.642 4.642 4.701 -0.059 RESID 36 (T): C 176.268 176.268 175.392 0.876 RESID 36 (T): CA 62.597 62.597 59.913 2.684 RESID 36 (T): CB 72.388 72.388 70.962 1.426 RESID 36 (T): H 9.078 9.078 8.017 1.061 RESID 37 (Y): N 122.486 122.486 119.553 2.933 RESID 37 (Y): HA 3.434 3.434 3.487 -0.053 RESID 37 (Y): C 177.216 177.216 177.139 0.077 RESID 37 (Y): CA 63.041 63.041 61.021 2.020 RESID 37 (Y): CB 39.494 39.494 36.572 2.922 RESID 37 (Y): H 9.247 9.247 8.561 0.686 RESID 38 (E): N 116.626 116.626 119.823 -3.197 RESID 38 (E): HA 3.679 3.679 3.542 0.137 RESID 38 (E): C 180.453 180.453 178.960 1.493 RESID 38 (E): CA 61.445 61.445 59.605 1.841 RESID 38 (E): CB 30.159 30.159 28.780 1.379 RESID 38 (E): H 8.782 8.782 7.871 0.911 RESID 39 (D): N 120.670 120.670 119.984 0.686 RESID 39 (D): HA 4.372 4.372 4.299 0.073 RESID 39 (D): C 180.015 180.015 178.467 1.548 RESID 39 (D): CA 58.219 58.219 57.311 0.908 RESID 39 (D): CB 41.234 41.234 40.643 0.591 RESID 39 (D): H 7.916 7.916 7.888 0.028 RESID 40 (A): N 126.126 126.126 123.216 2.910 RESID 40 (A): HA 3.840 3.840 4.106 -0.266 RESID 40 (A): C 179.923 179.923 179.357 0.566 RESID 40 (A): CA 56.345 56.345 55.148 1.197 RESID 40 (A): CB 19.853 19.853 18.740 1.113 RESID 40 (A): H 8.318 8.318 8.176 0.142 RESID 41 (I): N 118.850 118.850 119.190 -0.340 RESID 41 (I): HA 3.468 3.468 3.568 -0.100 RESID 41 (I): C 179.106 179.106 177.929 1.177 RESID 41 (I): CA 64.379 64.379 65.205 -0.826 RESID 41 (I): CB 37.291 37.291 37.779 -0.488 RESID 41 (I): H 8.151 8.151 8.335 -0.184 RESID 42 (K): N 120.585 120.585 119.354 1.231 RESID 42 (K): HA 3.984 3.984 3.859 0.125 RESID 42 (K): C 180.883 180.883 178.488 2.395 RESID 42 (K): CA 60.885 60.885 59.922 0.963 RESID 42 (K): CB 33.541 33.541 32.076 1.465 RESID 42 (K): H 7.519 7.519 8.334 -0.815 RESID 43 (E): N 121.167 121.167 119.802 1.365 RESID 43 (E): HA 4.316 4.316 4.038 0.278 RESID 43 (E): C 179.969 179.969 178.911 1.058 RESID 43 (E): CA 60.006 60.006 59.288 0.719 RESID 43 (E): CB 30.741 30.741 29.590 1.151 RESID 43 (E): H 7.911 7.911 7.645 0.266 RESID 44 (L): N 121.081 121.081 120.900 0.181 RESID 44 (L): HA 4.191 4.191 4.197 -0.006 RESID 44 (L): C 180.778 180.778 179.593 1.185 RESID 44 (L): CA 58.933 58.933 58.454 0.479 RESID 44 (L): CB 42.885 42.885 41.561 1.324 RESID 44 (L): H 8.424 8.424 7.983 0.441 RESID 45 (Q): N 121.129 121.129 118.545 2.584 RESID 45 (Q): HA 4.029 4.029 4.168 -0.139 RESID 45 (Q): C 179.911 179.911 178.799 1.112 RESID 45 (Q): CA 60.359 60.359 58.462 1.897 RESID 45 (Q): CB 29.022 29.022 28.394 0.628 RESID 45 (Q): H 8.971 8.971 8.434 0.537 RESID 46 (K): N 121.830 121.830 121.187 0.643 RESID 46 (K): HA 4.007 4.007 4.006 0.001 RESID 46 (K): C 180.898 180.898 178.718 2.180 RESID 46 (K): CA 60.644 60.644 59.507 1.137 RESID 46 (K): CB 32.464 32.464 31.961 0.503 RESID 46 (K): H 7.769 7.769 7.296 0.473 RESID 47 (W): N 119.737 119.737 121.113 -1.376 RESID 47 (W): HA 3.956 3.956 4.221 -0.265 RESID 47 (W): C 179.173 179.173 178.519 0.654 RESID 47 (W): CA 63.046 63.046 60.236 2.810 RESID 47 (W): CB 29.615 29.615 29.503 0.112 RESID 47 (W): H 8.002 8.002 8.433 -0.431 RESID 48 (S): N 114.940 114.940 113.559 1.381 RESID 48 (S): HA 4.072 4.072 3.995 0.077 RESID 48 (S): C 178.249 178.249 176.661 1.588 RESID 48 (S): CA 63.707 63.707 61.856 1.851 RESID 48 (S): H 8.901 8.901 8.885 0.016 RESID 49 (Q): N 121.411 121.411 122.437 -1.026 RESID 49 (Q): HA 4.197 4.197 4.016 0.181 RESID 49 (Q): C 179.809 179.809 178.032 1.777 RESID 49 (Q): CA 59.859 59.859 58.928 0.931 RESID 49 (Q): CB 29.193 29.193 28.703 0.490 RESID 49 (Q): H 7.950 7.950 7.524 0.426 RESID 50 (R): N 121.809 121.809 119.416 2.393 RESID 50 (R): HA 4.051 4.051 4.289 -0.238 RESID 50 (R): C 179.464 179.464 179.274 0.190 RESID 50 (R): CA 61.047 61.047 59.498 1.549 RESID 50 (R): CB 31.993 31.993 30.354 1.639 RESID 50 (R): H 7.834 7.834 8.184 -0.350 RESID 51 (I): N 120.569 120.569 118.720 1.849 RESID 51 (I): HA 4.488 4.488 4.266 0.222 RESID 51 (I): C 181.848 181.848 178.078 3.770 RESID 51 (I): CA 64.563 64.563 64.509 0.054 RESID 51 (I): CB 40.693 40.693 37.957 2.736 RESID 51 (I): H 8.127 8.127 8.675 -0.548 RESID 52 (A): N 124.538 124.538 121.254 3.284 RESID 52 (A): HA 4.209 4.209 4.114 0.095 RESID 52 (A): C 181.120 181.120 178.919 2.201 RESID 52 (A): CA 56.419 56.419 54.269 2.150 RESID 52 (A): CB 19.416 19.416 18.969 0.447 RESID 52 (A): H 8.526 8.526 7.492 1.034 RESID 53 (S): N 111.097 111.097 114.023 -2.926 RESID 53 (S): HA 4.428 4.428 4.296 0.132 RESID 53 (S): C 176.608 176.608 176.229 0.379 RESID 53 (S): CA 60.248 60.248 59.539 0.709 RESID 53 (S): CB 65.098 65.098 64.317 0.781 RESID 53 (S): H 8.124 8.124 8.399 -0.275 RESID 54 (G): N 110.581 110.581 109.012 1.569 RESID 54 (G): C 175.699 175.699 174.855 0.844 RESID 54 (G): CA 46.431 46.431 44.783 1.647 RESID 54 (G): H 7.904 7.904 8.330 -0.426 RESID 55 (E): N 122.231 122.231 120.219 2.012 RESID 55 (E): HA 4.003 4.003 4.139 -0.136 RESID 55 (E): C 177.647 177.647 176.847 0.800 RESID 55 (E): CA 60.088 60.088 58.503 1.585 RESID 55 (E): CB 31.623 31.623 30.234 1.389 RESID 55 (E): H 8.204 8.204 7.937 0.267 RESID 56 (V): N 111.615 111.615 112.152 -0.537 RESID 56 (V): HA 4.579 4.579 4.604 -0.025 RESID 56 (V): C 175.225 175.225 174.421 0.804 RESID 56 (V): CA 59.684 59.684 59.723 -0.039 RESID 56 (V): CB 36.533 36.533 35.745 0.788 RESID 56 (V): H 7.274 7.274 7.475 -0.201 RESID 57 (S): N 119.532 119.532 113.552 5.980 RESID 57 (S): HA 4.692 4.692 4.811 -0.119 RESID 57 (S): C 176.092 176.092 175.364 0.728 RESID 57 (S): CA 58.189 58.189 56.244 1.945 RESID 57 (S): CB 66.447 66.447 65.489 0.958 RESID 57 (S): H 8.637 8.637 8.205 0.432 RESID 58 (F): N 123.609 123.609 122.838 0.771 RESID 58 (F): HA 3.654 3.654 4.180 -0.526 RESID 58 (F): C 177.469 177.469 176.736 0.733 RESID 58 (F): CA 63.857 63.857 61.178 2.679 RESID 58 (F): CB 40.966 40.966 38.703 2.263 RESID 58 (F): H 9.326 9.326 9.104 0.222 RESID 59 (E): N 116.994 116.994 118.495 -1.501 RESID 59 (E): HA 4.205 4.205 4.326 -0.121 RESID 59 (E): C 180.852 180.852 179.235 1.617 RESID 59 (E): CA 61.367 61.367 59.978 1.389 RESID 59 (E): CB 29.830 29.830 28.795 1.035 RESID 59 (E): H 9.464 9.464 8.951 0.513 RESID 60 (E): N 122.452 122.452 119.125 3.327 RESID 60 (E): HA 4.023 4.023 4.107 -0.084 RESID 60 (E): C 179.899 179.899 178.591 1.308 RESID 60 (E): CA 60.013 60.013 58.808 1.205 RESID 60 (E): CB 31.185 31.185 29.284 1.901 RESID 60 (E): H 7.978 7.978 7.569 0.409 RESID 61 (A): N 123.053 123.053 121.482 1.571 RESID 61 (A): HA 3.581 3.581 3.088 0.493 RESID 61 (A): C 179.854 179.854 179.385 0.469 RESID 61 (A): CA 55.881 55.881 54.401 1.480 RESID 61 (A): CB 20.060 20.060 17.477 2.583 RESID 61 (A): H 8.157 8.157 7.349 0.808 RESID 62 (A): N 120.029 120.029 120.262 -0.233 RESID 62 (A): HA 3.552 3.552 3.940 -0.388 RESID 62 (A): C 181.080 181.080 179.785 1.295 RESID 62 (A): CA 56.418 56.418 55.067 1.351 RESID 62 (A): CB 18.042 18.042 18.507 -0.465 RESID 62 (A): H 8.540 8.540 8.343 0.197 RESID 63 (S): N 113.010 113.010 111.137 1.873 RESID 63 (S): HA 4.766 4.766 4.353 0.413 RESID 63 (S): C 176.299 176.299 175.694 0.605 RESID 63 (S): CA 62.414 62.414 61.316 1.098 RESID 63 (S): CB 64.687 64.687 63.476 1.211 RESID 63 (S): H 8.013 8.013 7.917 0.096 RESID 64 (Q): N 115.830 115.830 115.741 0.089 RESID 64 (Q): HA 4.130 4.130 4.451 -0.321 RESID 64 (Q): C 178.579 178.579 177.052 1.527 RESID 64 (Q): CA 58.366 58.366 57.031 1.335 RESID 64 (Q): CB 31.376 31.376 29.576 1.800 RESID 64 (Q): H 7.496 7.496 7.577 -0.081 RESID 65 (R): N 115.716 115.716 118.059 -2.343 RESID 65 (R): HA 4.461 4.461 4.519 -0.058 RESID 65 (R): C 176.601 176.601 176.686 -0.085 RESID 65 (R): CA 52.631 52.631 54.899 -2.268 RESID 65 (R): CB 32.656 32.656 31.099 1.557 RESID 65 (R): H 7.693 7.693 8.524 -0.831 RESID 66 (S): N 114.680 114.680 115.810 -1.130 RESID 66 (S): HA 4.222 4.222 4.654 -0.432 RESID 66 (S): C 177.034 177.034 175.019 2.015 RESID 66 (S): CA 59.677 59.677 58.381 1.296 RESID 66 (S): CB 65.786 65.786 63.457 2.329 RESID 66 (S): H 8.528 8.528 7.667 0.861 RESID 67 (D): N 123.612 123.612 126.031 -2.419 RESID 67 (D): HA 4.899 4.899 4.346 0.553 RESID 67 (D): C 176.674 176.674 176.624 0.050 RESID 67 (D): CA 55.991 55.991 56.856 -0.865 RESID 67 (D): CB 43.657 43.657 41.400 2.257 RESID 67 (D): H 9.645 9.645 8.952 0.693 RESID 68 (C): N 124.716 124.716 118.173 6.543 RESID 68 (C): HA 4.445 4.445 4.466 -0.021 RESID 68 (C): C 177.747 177.747 177.045 0.702 RESID 68 (C): CA 60.118 60.118 60.025 0.093 RESID 68 (C): CB 30.459 30.459 29.038 1.421 RESID 68 (C): H 7.903 7.903 7.779 0.124 RESID 69 (G): N 118.503 118.503 112.659 5.844 RESID 69 (G): C 175.872 175.872 175.388 0.484 RESID 69 (G): CA 48.942 48.942 47.667 1.275 RESID 69 (G): H 8.811 8.811 9.066 -0.255 RESID 70 (S): N 120.316 120.316 117.937 2.379 RESID 70 (S): HA 4.245 4.245 4.101 0.144 RESID 70 (S): C 178.404 178.404 176.021 2.383 RESID 70 (S): CA 61.611 61.611 60.447 1.164 RESID 70 (S): CB 64.297 64.297 62.553 1.744 RESID 70 (S): H 9.556 9.556 7.853 1.703 RESID 71 (Y): N 129.376 129.376 121.896 7.480 RESID 71 (Y): HA 4.031 4.031 4.336 -0.305 RESID 71 (Y): C 177.613 177.613 177.425 0.188 RESID 71 (Y): CA 62.392 62.392 59.526 2.866 RESID 71 (Y): CB 36.797 36.797 36.661 0.136 RESID 71 (Y): H 8.584 8.584 8.570 0.014 RESID 72 (A): N 122.673 122.673 121.496 1.177 RESID 72 (A): HA 3.645 3.645 3.888 -0.243 RESID 72 (A): C 179.011 179.011 178.264 0.747 RESID 72 (A): CA 54.290 54.290 53.630 0.660 RESID 72 (A): CB 19.121 19.121 18.044 1.077 RESID 72 (A): H 5.645 5.645 7.162 -1.517 RESID 73 (S): N 114.496 114.496 112.755 1.741 RESID 73 (S): HA 4.782 4.782 4.412 0.370 RESID 73 (S): C 177.320 177.320 175.288 2.032 RESID 73 (S): CA 57.287 57.287 58.619 -1.332 RESID 73 (S): CB 64.538 64.538 63.853 0.685 RESID 73 (S): H 7.654 7.654 7.303 0.351 RESID 74 (G): N 112.182 112.182 109.893 2.289 RESID 74 (G): C 174.379 174.379 174.200 0.179 RESID 74 (G): CA 48.434 48.434 44.970 3.464 RESID 74 (G): H 7.933 7.933 7.827 0.106 RESID 75 (G): N 126.463 126.463 108.294 18.169 RESID 75 (G): C 175.121 175.121 172.017 3.104 RESID 75 (G): CA 46.072 46.072 45.497 0.575 RESID 75 (G): H 7.994 7.994 8.478 -0.484 RESID 76 (D): N 118.815 118.815 120.288 -1.473 RESID 76 (D): HA 4.414 4.414 4.480 -0.066 RESID 76 (D): C 177.362 177.362 174.675 2.687 RESID 76 (D): CA 56.123 56.123 53.447 2.676 RESID 76 (D): CB 42.451 42.451 43.148 -0.696 RESID 76 (D): H 6.956 6.956 7.584 -0.628 RESID 77 (L): N 128.720 128.720 122.680 6.040 RESID 77 (L): HA 4.355 4.355 4.479 -0.124 RESID 77 (L): C 179.412 179.412 177.458 1.954 RESID 77 (L): CA 56.134 56.134 53.616 2.518 RESID 77 (L): CB 44.842 44.842 43.275 1.567 RESID 77 (L): H 8.694 8.694 8.338 0.356 RESID 78 (G): N 109.695 109.695 107.815 1.880 RESID 78 (G): C 173.473 173.473 174.858 -1.385 RESID 78 (G): CA 45.346 45.346 45.203 0.143 RESID 78 (G): H 8.682 8.682 7.971 0.711 RESID 79 (F): N 115.646 115.646 115.119 0.527 RESID 79 (F): HA 5.219 5.219 3.920 1.299 RESID 79 (F): C 178.904 178.904 174.938 3.966 RESID 79 (F): CA 59.456 59.456 59.653 -0.197 RESID 79 (F): CB 41.817 41.817 38.194 3.623 RESID 79 (F): H 8.203 8.203 7.435 0.768 RESID 80 (F): N 119.508 119.508 116.128 3.380 RESID 80 (F): HA 5.137 5.137 4.974 0.163 RESID 80 (F): C 174.331 174.331 173.733 0.598 RESID 80 (F): CA 56.896 56.896 56.442 0.454 RESID 80 (F): CB 42.463 42.463 41.069 1.394 RESID 80 (F): H 9.112 9.112 8.754 0.358 RESID 81 (S): N 116.578 116.578 115.677 0.901 RESID 81 (S): HA 4.957 4.957 4.898 0.059 RESID 81 (S): C 176.191 176.191 175.384 0.807 RESID 81 (S): CA 58.065 58.065 57.645 0.420 RESID 81 (S): CB 66.514 66.514 64.396 2.118 RESID 81 (S): H 8.930 8.930 9.623 -0.693 RESID 82 (S): N 118.715 118.715 116.084 2.631 RESID 82 (S): HA 4.420 4.420 4.399 0.021 RESID 82 (S): C 176.946 176.946 175.667 1.279 RESID 82 (S): CA 60.988 60.988 60.376 0.612 RESID 82 (S): CB 64.242 64.242 62.985 1.257 RESID 82 (S): H 8.751 8.751 8.696 0.055 RESID 83 (G): N 117.069 117.069 108.970 8.099 RESID 83 (G): C 175.628 175.628 173.305 2.323 RESID 83 (G): CA 46.632 46.632 44.963 1.669 RESID 83 (G): H 10.009 10.009 8.263 1.746 RESID 84 (E): N 120.322 120.322 123.071 -2.749 RESID 84 (E): HA 4.231 4.231 4.402 -0.171 RESID 84 (E): C 178.456 178.456 176.162 2.294 RESID 84 (E): CA 59.727 59.727 56.438 3.289 RESID 84 (E): CB 32.721 32.721 30.646 2.075 RESID 84 (E): H 7.812 7.812 8.661 -0.849 RESID 85 (M): N 117.156 117.156 115.983 1.173 RESID 85 (M): HA 4.569 4.569 4.709 -0.140 RESID 85 (M): C 176.991 176.991 175.265 1.726 RESID 85 (M): CA 53.174 53.174 53.741 -0.567 RESID 85 (M): CB 34.386 34.386 33.806 0.580 RESID 85 (M): H 8.601 8.601 8.395 0.206 RESID 86 (M): N 119.413 119.413 119.990 -0.577 RESID 86 (M): HA 4.273 4.273 4.592 -0.319 RESID 86 (M): C 178.979 178.979 177.679 1.300 RESID 86 (M): CA 58.320 58.320 54.751 3.569 RESID 86 (M): CB 34.339 34.339 32.898 1.441 RESID 86 (M): H 8.413 8.413 8.069 0.344 RESID 87 (K): N 126.834 126.834 126.677 0.157 RESID 87 (K): HA 4.740 4.740 4.002 0.738 RESID 87 (K): C 175.267 175.267 176.493 -1.226 RESID 87 (K): CA 62.461 62.461 61.353 1.108 RESID 87 (K): CB 31.435 31.435 30.701 0.734 RESID 87 (K): H 9.099 9.099 9.016 0.083 RESID 88 (P): HA 4.465 4.465 4.294 0.171 RESID 88 (P): C 180.671 180.671 178.284 2.387 RESID 88 (P): CA 66.743 66.743 65.409 1.334 RESID 88 (P): CB 32.256 32.256 31.119 1.137 RESID 89 (F): N 116.583 116.583 120.220 -3.637 RESID 89 (F): HA 3.647 3.647 4.093 -0.446 RESID 89 (F): C 177.086 177.086 177.028 0.058 RESID 89 (F): CA 61.484 61.484 61.148 0.336 RESID 89 (F): CB 41.510 41.510 38.870 2.640 RESID 89 (F): H 7.102 7.102 7.990 -0.888 RESID 90 (E): N 120.506 120.506 119.165 1.341 RESID 90 (E): HA 3.724 3.724 3.746 -0.022 RESID 90 (E): C 179.102 179.102 178.327 0.775 RESID 90 (E): CA 61.857 61.857 59.642 2.215 RESID 90 (E): CB 30.784 30.784 29.554 1.230 RESID 90 (E): H 8.126 8.126 8.964 -0.838 RESID 91 (D): N 118.355 118.355 119.123 -0.768 RESID 91 (D): HA 4.235 4.235 4.372 -0.137 RESID 91 (D): C 180.067 180.067 178.547 1.520 RESID 91 (D): CA 58.304 58.304 57.162 1.142 RESID 91 (D): CB 41.026 41.026 40.759 0.267 RESID 91 (D): H 9.121 9.121 8.023 1.098 RESID 92 (A): N 121.718 121.718 121.736 -0.018 RESID 92 (A): HA 4.072 4.072 4.133 -0.061 RESID 92 (A): C 181.131 181.131 179.393 1.738 RESID 92 (A): CA 55.845 55.845 54.815 1.030 RESID 92 (A): CB 20.099 20.099 18.425 1.674 RESID 92 (A): H 7.154 7.154 7.381 -0.227 RESID 93 (V): N 117.315 117.315 118.238 -0.923 RESID 93 (V): HA 3.415 3.415 3.505 -0.090 RESID 93 (V): C 178.908 178.908 178.409 0.499 RESID 93 (V): CA 67.754 67.754 66.560 1.194 RESID 93 (V): CB 32.349 32.349 31.267 1.082 RESID 93 (V): H 7.797 7.797 7.458 0.339 RESID 94 (R): N 116.826 116.826 118.240 -1.414 RESID 94 (R): HA 3.854 3.854 4.101 -0.247 RESID 94 (R): C 177.858 177.858 177.555 0.303 RESID 94 (R): CA 60.466 60.466 58.417 2.049 RESID 94 (R): CB 31.088 31.088 29.561 1.527 RESID 94 (R): H 8.154 8.154 7.659 0.495 RESID 95 (A): N 118.849 118.849 120.223 -1.374 RESID 95 (A): HA 4.293 4.293 4.179 0.114 RESID 95 (A): C 178.452 178.452 177.638 0.814 RESID 95 (A): CA 53.477 53.477 52.870 0.607 RESID 95 (A): CB 20.147 20.147 19.211 0.936 RESID 95 (A): H 7.067 7.067 7.441 -0.374 RESID 96 (L): N 120.871 120.871 113.815 7.056 RESID 96 (L): HA 4.514 4.514 4.798 -0.284 RESID 96 (L): C 179.045 179.045 176.082 2.963 RESID 96 (L): CA 55.163 55.163 52.974 2.189 RESID 96 (L): CB 44.932 44.932 43.815 1.117 RESID 96 (L): H 7.396 7.396 7.235 0.161 RESID 97 (K): N 121.289 121.289 120.202 1.087 RESID 97 (K): HA 4.408 4.408 4.452 -0.044 RESID 97 (K): C 178.629 178.629 176.545 2.084 RESID 97 (K): CA 56.294 56.294 54.713 1.581 RESID 97 (K): CB 33.395 33.395 34.124 -0.729 RESID 97 (K): H 8.274 8.274 8.097 0.177 RESID 98 (I): N 122.343 122.343 121.532 0.811 RESID 98 (I): HA 3.065 3.065 3.737 -0.672 RESID 98 (I): C 178.406 178.406 176.809 1.597 RESID 98 (I): CA 66.294 66.294 63.317 2.977 RESID 98 (I): CB 38.162 38.162 36.934 1.228 RESID 98 (I): H 8.396 8.396 8.539 -0.143 RESID 99 (G): N 118.074 118.074 115.692 2.382 RESID 99 (G): C 174.605 174.605 174.334 0.271 RESID 99 (G): CA 46.173 46.173 44.551 1.622 RESID 99 (G): H 8.988 8.988 8.790 0.198 RESID 100 (D): N 121.984 121.984 121.480 0.504 RESID 100 (D): HA 4.795 4.795 4.958 -0.163 RESID 100 (D): C 175.344 175.344 175.262 0.082 RESID 100 (D): CA 55.037 55.037 54.174 0.863 RESID 100 (D): CB 43.953 43.953 43.088 0.865 RESID 100 (D): H 7.978 7.978 8.338 -0.360 RESID 101 (I): N 117.483 117.483 119.409 -1.926 RESID 101 (I): HA 5.160 5.160 4.451 0.709 RESID 101 (I): C 178.147 178.147 175.552 2.595 RESID 101 (I): CA 60.336 60.336 60.567 -0.231 RESID 101 (I): CB 41.293 41.293 41.698 -0.405 RESID 101 (I): H 8.048 8.048 8.375 -0.327 RESID 102 (S): N 126.778 126.778 123.879 2.899 RESID 102 (S): HA 4.526 4.526 5.084 -0.558 RESID 102 (S): C 172.735 172.735 173.030 -0.295 RESID 102 (S): CA 59.441 59.441 55.807 3.634 RESID 102 (S): CB 64.572 64.572 63.490 1.082 RESID 102 (S): H 9.722 9.722 9.087 0.635 RESID 103 (P): HA 4.819 4.819 4.577 0.242 RESID 103 (P): C 176.647 176.647 176.918 -0.271 RESID 103 (P): CA 63.128 63.128 62.603 0.525 RESID 103 (P): CB 33.439 33.439 32.402 1.037 RESID 104 (I): N 120.048 120.048 118.878 1.170 RESID 104 (I): HA 4.307 4.307 4.251 0.056 RESID 104 (I): C 178.021 178.021 176.553 1.468 RESID 104 (I): CA 65.141 65.141 62.047 3.094 RESID 104 (I): CB 38.970 38.970 37.980 0.990 RESID 104 (I): H 8.199 8.199 8.232 -0.033 RESID 105 (V): N 130.676 130.676 128.544 2.132 RESID 105 (V): HA 4.357 4.357 4.409 -0.052 RESID 105 (V): C 175.118 175.118 174.691 0.427 RESID 105 (V): CA 61.807 61.807 61.258 0.549 RESID 105 (V): CB 37.383 37.383 34.073 3.310 RESID 105 (V): H 9.285 9.285 8.921 0.364 RESID 106 (Q): N 128.464 128.464 126.994 1.470 RESID 106 (Q): HA 5.449 5.449 4.623 0.826 RESID 106 (Q): C 176.704 176.704 175.933 0.771 RESID 106 (Q): CA 56.060 56.060 56.977 -0.916 RESID 106 (Q): CB 31.032 31.032 29.108 1.924 RESID 106 (Q): H 8.900 8.900 8.873 0.027 RESID 107 (T): N 116.680 116.680 118.526 -1.846 RESID 107 (T): HA 4.978 4.978 4.692 0.286 RESID 107 (T): C 177.189 177.189 174.465 2.724 RESID 107 (T): CA 61.836 61.836 59.271 2.565 RESID 107 (T): CB 73.663 73.663 70.521 3.142 RESID 107 (T): H 9.275 9.275 8.831 0.444 RESID 108 (D): N 119.651 119.651 120.868 -1.217 RESID 108 (D): HA 4.578 4.578 4.426 0.152 RESID 108 (D): C 179.034 179.034 176.977 2.057 RESID 108 (D): CA 57.955 57.955 57.930 0.025 RESID 108 (D): CB 42.016 42.016 40.801 1.215 RESID 108 (D): H 8.945 8.945 8.777 0.168 RESID 109 (S): N 114.257 114.257 112.408 1.849 RESID 109 (S): HA 4.642 4.642 4.274 0.368 RESID 109 (S): C 177.224 177.224 174.311 2.913 RESID 109 (S): CA 62.788 62.788 60.730 2.058 RESID 109 (S): CB 64.767 64.767 63.146 1.621 RESID 109 (S): H 8.968 8.968 8.404 0.564 RESID 110 (G): N 111.288 111.288 107.144 4.144 RESID 110 (G): C 169.468 169.468 172.302 -2.834 RESID 110 (G): CA 46.698 46.698 44.859 1.839 RESID 110 (G): H 7.829 7.829 7.778 0.051 RESID 111 (L): N 122.506 122.506 120.762 1.744 RESID 111 (L): HA 5.371 5.371 5.117 0.254 RESID 111 (L): C 175.948 175.948 175.565 0.383 RESID 111 (L): CA 54.276 54.276 53.991 0.285 RESID 111 (L): CB 45.775 45.775 45.683 0.092 RESID 111 (L): H 8.143 8.143 8.765 -0.622 RESID 112 (H): N 119.518 119.518 121.369 -1.851 RESID 112 (H): HA 6.095 6.095 5.723 0.372 RESID 112 (H): C 179.186 179.186 174.681 4.505 RESID 112 (H): CA 55.380 55.380 54.977 0.403 RESID 112 (H): CB 33.838 33.838 33.697 0.141 RESID 112 (H): H 9.764 9.764 9.058 0.706 RESID 113 (I): N 113.128 113.128 119.027 -5.899 RESID 113 (I): HA 4.459 4.459 4.882 -0.423 RESID 113 (I): C 176.666 176.666 174.267 2.399 RESID 113 (I): CA 64.437 64.437 59.935 4.502 RESID 113 (I): CB 42.736 42.736 40.667 2.069 RESID 113 (I): H 8.117 8.117 8.339 -0.222 RESID 114 (I): N 125.121 125.121 121.645 3.476 RESID 114 (I): HA 4.770 4.770 5.216 -0.446 RESID 114 (I): C 173.792 173.792 174.694 -0.902 RESID 114 (I): CA 61.984 61.984 59.855 2.129 RESID 114 (I): CB 43.683 43.683 42.038 1.645 RESID 114 (I): H 8.604 8.604 8.272 0.332 RESID 115 (K): N 127.966 127.966 123.569 4.397 RESID 115 (K): HA 5.173 5.173 5.129 0.044 RESID 115 (K): C 177.267 177.267 174.860 2.407 RESID 115 (K): CA 54.375 54.375 54.340 0.035 RESID 115 (K): CB 36.513 36.513 36.351 0.162 RESID 115 (K): H 9.075 9.075 9.147 -0.072 RESID 116 (R): N 126.762 126.762 124.030 2.732 RESID 116 (R): HA 4.335 4.335 4.183 0.152 RESID 116 (R): C 176.109 176.109 175.992 0.117 RESID 116 (R): CA 58.823 58.823 57.164 1.659 RESID 116 (R): CB 31.857 31.857 31.027 0.830 RESID 116 (R): H 7.830 7.830 8.464 -0.634 RESID 117 (L): N 128.545 128.545 127.611 0.934 RESID 117 (L): HA 4.623 4.623 4.640 -0.017 RESID 117 (L): C 176.857 176.857 175.641 1.216 RESID 117 (L): CA 55.992 55.992 54.752 1.240 RESID 117 (L): CB 45.139 45.139 43.802 1.337 RESID 117 (L): H 8.534 8.534 8.888 -0.354 N HA C CA CB H RESID 6 (E): 5.191 -0.265 2.350 2.712 0.530 0.645 RESID 7 (K): 5.265 0.291 1.163 -0.209 3.601 -0.259 RESID 8 (L): 0.992 -0.497 1.743 1.041 -0.580 -0.699 RESID 9 (R): -0.270 1.185 2.374 1.939 3.126 -0.572 RESID 10 (A): 0.214 0.057 -0.808 0.311 1.784 -0.975 RESID 11 (A): -1.190 1.253 2.201 -0.038 2.780 0.550 RESID 12 (H): -0.751 0.575 -0.174 1.508 5.456 1.582 RESID 13 (L): 6.300 -1.125 -0.421 3.003 -0.771 -0.288 RESID 14 (L): 0.610 -0.556 1.053 0.168 1.027 -0.791 RESID 15 (V): 1.502 -0.009 2.322 1.536 -0.465 1.145 RESID 16 (K): 1.205 -0.112 0.337 3.006 3.182 0.584 RESID 17 (F): -3.639 0.275 -0.377 2.281 0.412 0.249 RESID 18 (S): 3.318 -0.197 4.330 1.872 1.205 0.189 RESID 19 (G): ----- ----- 1.070 1.053 ----- ----- RESID 20 (S): 5.330 -0.305 -0.515 4.031 1.172 0.106 RESID 21 (R): 3.405 -0.056 0.865 1.955 -0.266 0.323 RESID 22 (N): -0.204 0.290 ----- -0.168 -0.018 0.892 RESID 23 (P): ----- -0.274 1.021 2.286 -0.955 ----- RESID 24 (V): 11.508 -0.126 2.593 3.197 0.145 1.473 RESID 25 (S): 2.745 -0.752 3.054 3.537 -2.263 0.766 RESID 26 (R): 7.699 0.385 -0.913 0.423 1.144 -0.002 RESID 27 (R): 3.987 -0.513 0.472 0.408 2.576 -0.884 RESID 28 (T): 20.395 -0.206 1.025 0.222 -0.683 -0.571 RESID 29 (G): -1.299 ----- 0.974 0.786 ----- -1.068 RESID 30 (D): 1.017 -0.101 2.417 0.669 0.684 -0.049 RESID 31 (S): -0.229 -0.359 4.972 0.991 -2.092 0.892 RESID 32 (T): 2.421 -0.245 2.708 1.874 0.703 -0.587 RESID 33 (A): 0.827 -0.528 1.054 3.157 2.545 -0.442 RESID 34 (D): -4.061 0.047 0.066 0.446 0.025 0.204 RESID 35 (V): 2.256 -0.197 2.980 2.757 0.328 -0.248 RESID 36 (T): 1.802 -0.059 0.876 2.684 1.426 1.061 RESID 37 (Y): 2.933 -0.053 0.077 2.020 2.922 0.686 RESID 38 (E): -3.197 0.137 1.493 1.841 1.379 0.911 RESID 39 (D): 0.686 0.073 1.548 0.908 0.591 0.028 RESID 40 (A): 2.910 -0.266 0.566 1.197 1.113 0.142 RESID 41 (I): -0.340 -0.100 1.177 -0.826 -0.488 -0.184 RESID 42 (K): 1.231 0.125 2.395 0.963 1.465 -0.815 RESID 43 (E): 1.365 0.278 1.058 0.719 1.151 0.266 RESID 44 (L): 0.181 -0.006 1.185 0.479 1.324 0.441 RESID 45 (Q): 2.584 -0.139 1.112 1.897 0.628 0.537 RESID 46 (K): 0.643 0.001 2.180 1.137 0.503 0.473 RESID 47 (W): -1.376 -0.265 0.654 2.810 0.112 -0.431 RESID 48 (S): 1.381 0.077 1.588 1.851 ----- 0.016 RESID 49 (Q): -1.026 0.181 1.777 0.931 0.490 0.426 RESID 50 (R): 2.393 -0.238 0.190 1.549 1.639 -0.350 RESID 51 (I): 1.849 0.222 3.770 0.054 2.736 -0.548 RESID 52 (A): 3.284 0.095 2.201 2.150 0.447 1.034 RESID 53 (S): -2.926 0.132 0.379 0.709 0.781 -0.275 RESID 54 (G): 1.569 ----- 0.844 1.647 ----- -0.426 RESID 55 (E): 2.012 -0.136 0.800 1.585 1.389 0.267 RESID 56 (V): -0.537 -0.025 0.804 -0.039 0.788 -0.201 RESID 57 (S): 5.980 -0.119 0.728 1.945 0.958 0.432 RESID 58 (F): 0.771 -0.526 0.733 2.679 2.263 0.222 RESID 59 (E): -1.501 -0.121 1.617 1.389 1.035 0.513 RESID 60 (E): 3.327 -0.084 1.308 1.205 1.901 0.409 RESID 61 (A): 1.571 0.493 0.469 1.480 2.583 0.808 RESID 62 (A): -0.233 -0.388 1.295 1.351 -0.465 0.197 RESID 63 (S): 1.873 0.413 0.605 1.098 1.211 0.096 RESID 64 (Q): 0.089 -0.321 1.527 1.335 1.800 -0.081 RESID 65 (R): -2.343 -0.058 -0.085 -2.268 1.557 -0.831 RESID 66 (S): -1.130 -0.432 2.015 1.296 2.329 0.861 RESID 67 (D): -2.419 0.553 0.050 -0.865 2.257 0.693 RESID 68 (C): 6.543 -0.021 0.702 0.093 1.421 0.124 RESID 69 (G): 5.844 ----- 0.484 1.275 ----- -0.255 RESID 70 (S): 2.379 0.144 2.383 1.164 1.744 1.703 RESID 71 (Y): 7.480 -0.305 0.188 2.866 0.136 0.014 RESID 72 (A): 1.177 -0.243 0.747 0.660 1.077 -1.517 RESID 73 (S): 1.741 0.370 2.032 -1.332 0.685 0.351 RESID 74 (G): 2.289 ----- 0.179 3.464 ----- 0.106 RESID 75 (G): 18.169 ----- 3.104 0.575 ----- -0.484 RESID 76 (D): -1.473 -0.066 2.687 2.676 -0.696 -0.628 RESID 77 (L): 6.040 -0.124 1.954 2.518 1.567 0.356 RESID 78 (G): 1.880 ----- -1.385 0.143 ----- 0.711 RESID 79 (F): 0.527 1.299 3.966 -0.197 3.623 0.768 RESID 80 (F): 3.380 0.163 0.598 0.454 1.394 0.358 RESID 81 (S): 0.901 0.059 0.807 0.420 2.118 -0.693 RESID 82 (S): 2.631 0.021 1.279 0.612 1.257 0.055 RESID 83 (G): 8.099 ----- 2.323 1.669 ----- 1.746 RESID 84 (E): -2.749 -0.171 2.294 3.289 2.075 -0.849 RESID 85 (M): 1.173 -0.140 1.726 -0.567 0.580 0.206 RESID 86 (M): -0.577 -0.319 1.300 3.569 1.441 0.344 RESID 87 (K): 0.157 0.738 -1.226 1.108 0.734 0.083 RESID 88 (P): ----- 0.171 2.387 1.334 1.137 ----- RESID 89 (F): -3.637 -0.446 0.058 0.336 2.640 -0.888 RESID 90 (E): 1.341 -0.022 0.775 2.215 1.230 -0.838 RESID 91 (D): -0.768 -0.137 1.520 1.142 0.267 1.098 RESID 92 (A): -0.018 -0.061 1.738 1.030 1.674 -0.227 RESID 93 (V): -0.923 -0.090 0.499 1.194 1.082 0.339 RESID 94 (R): -1.414 -0.247 0.303 2.049 1.527 0.495 RESID 95 (A): -1.374 0.114 0.814 0.607 0.936 -0.374 RESID 96 (L): 7.056 -0.284 2.963 2.189 1.117 0.161 RESID 97 (K): 1.087 -0.044 2.084 1.581 -0.729 0.177 RESID 98 (I): 0.811 -0.672 1.597 2.977 1.228 -0.143 RESID 99 (G): 2.382 ----- 0.271 1.622 ----- 0.198 RESID 100 (D): 0.504 -0.163 0.082 0.863 0.865 -0.360 RESID 101 (I): -1.926 0.709 2.595 -0.231 -0.405 -0.327 RESID 102 (S): 2.899 -0.558 -0.295 3.634 1.082 0.635 RESID 103 (P): ----- 0.242 -0.271 0.525 1.037 ----- RESID 104 (I): 1.170 0.056 1.468 3.094 0.990 -0.033 RESID 105 (V): 2.132 -0.052 0.427 0.549 3.310 0.364 RESID 106 (Q): 1.470 0.826 0.771 -0.916 1.924 0.027 RESID 107 (T): -1.846 0.286 2.724 2.565 3.142 0.444 RESID 108 (D): -1.217 0.152 2.057 0.025 1.215 0.168 RESID 109 (S): 1.849 0.368 2.913 2.058 1.621 0.564 RESID 110 (G): 4.144 ----- -2.834 1.839 ----- 0.051 RESID 111 (L): 1.744 0.254 0.383 0.285 0.092 -0.622 RESID 112 (H): -1.851 0.372 4.505 0.403 0.141 0.706 RESID 113 (I): -5.899 -0.423 2.399 4.502 2.069 -0.222 RESID 114 (I): 3.476 -0.446 -0.902 2.129 1.645 0.332 RESID 115 (K): 4.397 0.044 2.407 0.035 0.162 -0.072 RESID 116 (R): 2.732 0.152 0.117 1.659 0.830 -0.634 RESID 117 (L): 0.934 -0.017 1.216 1.240 1.337 -0.354 DATA CS_STAT_INFO N RMS: 4.061 ppm Count: 109 Average Difference: -1.683 +/- 3.713 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 103 Average Difference: 0.011 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.768 ppm Count: 112 Average Difference: -1.237 +/- 1.268 ppm DATA CS_STAT_INFO CA RMS: 1.798 ppm Count: 113 Average Difference: -1.332 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.650 ppm Count: 102 Average Difference: -1.138 +/- 1.201 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 109 Average Difference: -0.109 +/- 0.617 ppm