For BMRB entry 25483: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.312 110.312 108.078 2.234 RESID 3 (G): C 174.169 174.169 174.504 -0.335 RESID 3 (G): CA 45.475 45.475 44.702 0.773 RESID 3 (G): H 8.679 8.679 7.759 0.920 RESID 4 (S): N 115.617 115.617 118.708 -3.091 RESID 4 (S): HA 4.499 4.499 4.203 0.296 RESID 4 (S): C 174.408 174.408 175.579 -1.171 RESID 4 (S): CA 58.541 58.541 59.465 -0.923 RESID 4 (S): CB 63.920 63.920 63.578 0.341 RESID 4 (S): H 8.237 8.237 8.485 -0.248 RESID 5 (M): N 121.390 121.390 117.918 3.472 RESID 5 (M): HA 4.702 4.702 4.590 0.112 RESID 5 (M): C 176.122 176.122 176.280 -0.158 RESID 5 (M): CA 55.600 55.600 55.175 0.425 RESID 5 (M): CB 34.357 34.357 33.825 0.531 RESID 5 (M): H 8.309 8.309 7.407 0.902 RESID 6 (V): N 117.990 117.990 114.936 3.054 RESID 6 (V): HA 4.201 4.201 4.275 -0.074 RESID 6 (V): C 174.450 174.450 175.251 -0.801 RESID 6 (V): CA 61.418 61.418 60.309 1.109 RESID 6 (V): CB 32.585 32.585 33.318 -0.733 RESID 6 (V): H 8.175 8.175 7.710 0.465 RESID 7 (D): N 121.785 121.785 120.888 0.897 RESID 7 (D): HA 4.568 4.568 4.913 -0.345 RESID 7 (D): C 175.866 175.866 175.387 0.479 RESID 7 (D): CA 55.168 55.168 53.705 1.463 RESID 7 (D): CB 41.599 41.599 41.907 -0.308 RESID 7 (D): H 8.332 8.332 8.210 0.122 RESID 8 (V): N 124.023 124.023 122.143 1.880 RESID 8 (V): HA 4.998 4.998 4.834 0.164 RESID 8 (V): C 174.859 174.859 175.776 -0.917 RESID 8 (V): CA 61.461 61.461 61.740 -0.279 RESID 8 (V): CB 33.321 33.321 33.276 0.045 RESID 8 (V): H 8.658 8.658 8.365 0.293 RESID 9 (I): N 129.744 129.744 123.650 6.094 RESID 9 (I): HA 5.011 5.011 4.723 0.288 RESID 9 (I): C 174.323 174.323 174.107 0.216 RESID 9 (I): CA 59.697 59.697 60.392 -0.695 RESID 9 (I): CB 41.279 41.279 42.675 -1.396 RESID 9 (I): H 9.306 9.306 8.733 0.573 RESID 10 (I): N 123.657 123.657 121.995 1.662 RESID 10 (I): HA 5.399 5.399 5.135 0.264 RESID 10 (I): C 173.066 173.066 173.769 -0.703 RESID 10 (I): CA 58.489 58.489 59.004 -0.515 RESID 10 (I): CB 41.797 41.797 42.626 -0.829 RESID 10 (I): H 8.734 8.734 8.950 -0.216 RESID 11 (Y): N 128.973 128.973 127.953 1.020 RESID 11 (Y): HA 5.687 5.687 4.723 0.964 RESID 11 (Y): C 176.756 176.756 174.474 2.282 RESID 11 (Y): CA 57.408 57.408 58.258 -0.850 RESID 11 (Y): CB 40.284 40.284 39.046 1.238 RESID 11 (Y): H 9.292 9.292 8.850 0.442 RESID 12 (T): N 112.725 112.725 116.528 -3.803 RESID 12 (T): HA 5.732 5.732 4.553 1.179 RESID 12 (T): C 172.866 172.866 173.099 -0.233 RESID 12 (T): CA 59.671 59.671 61.377 -1.706 RESID 12 (T): CB 72.735 72.735 70.908 1.827 RESID 12 (T): H 9.253 9.253 8.121 1.132 RESID 13 (R): N 116.857 116.857 123.911 -7.054 RESID 13 (R): HA 4.785 4.785 4.474 0.311 RESID 13 (R): C 173.407 173.407 175.310 -1.903 RESID 13 (R): CA 53.254 53.254 54.832 -1.578 RESID 13 (R): CB 31.597 31.597 29.850 1.747 RESID 13 (R): H 8.695 8.695 8.337 0.358 RESID 14 (P): HA 4.161 4.161 4.351 -0.190 RESID 14 (P): C 177.642 177.642 176.839 0.803 RESID 14 (P): CA 57.978 57.978 62.962 -4.984 RESID 14 (P): CB 30.197 30.197 30.164 0.033 RESID 15 (G): N 108.958 108.958 113.035 -4.077 RESID 15 (G): C 173.520 173.520 173.968 -0.448 RESID 15 (G): CA 46.033 46.033 45.167 0.866 RESID 15 (G): H 8.534 8.534 8.555 -0.021 RESID 16 (C): N 122.701 122.701 119.065 3.636 RESID 16 (C): HA 5.035 5.035 3.931 1.104 RESID 16 (C): C 175.994 175.994 173.148 2.846 RESID 16 (C): CA 55.218 55.218 58.841 -3.623 RESID 16 (C): CB 31.714 31.714 26.970 4.744 RESID 16 (C): H 7.476 7.476 8.200 -0.724 RESID 17 (P): HA 4.340 4.340 4.023 0.317 RESID 17 (P): C 178.531 178.531 175.766 2.765 RESID 17 (P): CA 64.531 64.531 64.138 0.393 RESID 17 (P): CB 32.140 32.140 31.660 0.480 RESID 18 (Y): N 121.799 121.799 114.324 7.475 RESID 18 (Y): HA 4.422 4.422 4.296 0.126 RESID 18 (Y): C 178.508 178.508 176.488 2.020 RESID 18 (Y): CA 61.076 61.076 56.803 4.273 RESID 18 (Y): CB 38.433 38.433 35.441 2.992 RESID 18 (Y): H 8.148 8.148 7.922 0.226 RESID 19 (C): N 122.966 122.966 118.637 4.329 RESID 19 (C): HA 4.002 4.002 4.638 -0.636 RESID 19 (C): C 177.642 177.642 174.886 2.756 RESID 19 (C): CA 64.471 64.471 55.542 8.929 RESID 19 (C): CB 31.017 31.017 25.212 5.805 RESID 19 (C): H 7.833 7.833 8.726 -0.893 RESID 20 (A): N 121.738 121.738 124.851 -3.113 RESID 20 (A): HA 4.150 4.150 4.115 0.035 RESID 20 (A): C 180.531 180.531 179.096 1.435 RESID 20 (A): CA 55.584 55.584 54.483 1.101 RESID 20 (A): CB 18.029 18.029 18.796 -0.767 RESID 20 (A): H 7.080 7.080 8.070 -0.990 RESID 21 (R): N 119.812 119.812 119.042 0.770 RESID 21 (R): HA 4.242 4.242 4.095 0.147 RESID 21 (R): CA 57.925 57.925 59.590 -1.665 RESID 21 (R): CB 29.868 29.868 30.280 -0.412 RESID 21 (R): H 8.039 8.039 8.245 -0.206 RESID 22 (A): N 124.459 124.459 118.362 6.097 RESID 22 (A): HA 4.140 4.140 3.967 0.173 RESID 22 (A): C 178.267 178.267 179.553 -1.286 RESID 22 (A): CA 55.671 55.671 54.887 0.784 RESID 22 (A): CB 19.225 19.225 18.264 0.962 RESID 22 (A): H 7.768 7.768 8.246 -0.478 RESID 23 (K): N 116.014 116.014 116.867 -0.853 RESID 23 (K): HA 3.301 3.301 3.801 -0.500 RESID 23 (K): C 177.995 177.995 178.559 -0.564 RESID 23 (K): CA 60.722 60.722 57.334 3.388 RESID 23 (K): CB 31.650 31.650 31.773 -0.123 RESID 23 (K): H 7.984 7.984 7.503 0.481 RESID 24 (A): N 120.042 120.042 122.909 -2.867 RESID 24 (A): HA 4.210 4.210 4.116 0.094 RESID 24 (A): C 180.610 180.610 179.937 0.673 RESID 24 (A): CA 54.865 54.865 55.117 -0.252 RESID 24 (A): CB 17.936 17.936 18.131 -0.195 RESID 24 (A): H 8.040 8.040 7.860 0.180 RESID 25 (L): N 119.514 119.514 119.095 0.419 RESID 25 (L): HA 4.152 4.152 4.142 0.010 RESID 25 (L): C 177.834 177.834 178.391 -0.557 RESID 25 (L): CA 57.688 57.688 57.382 0.306 RESID 25 (L): CB 40.735 40.735 41.599 -0.864 RESID 25 (L): H 7.150 7.150 7.325 -0.175 RESID 26 (L): N 117.253 117.253 119.035 -1.782 RESID 26 (L): HA 3.753 3.753 3.869 -0.116 RESID 26 (L): C 178.553 178.553 179.040 -0.487 RESID 26 (L): CA 58.475 58.475 58.319 0.156 RESID 26 (L): CB 41.064 41.064 41.280 -0.216 RESID 26 (L): H 7.576 7.576 7.414 0.162 RESID 27 (A): N 119.606 119.606 120.021 -0.415 RESID 27 (A): HA 4.341 4.341 4.221 0.120 RESID 27 (A): C 182.219 182.219 179.624 2.595 RESID 27 (A): CA 55.326 55.326 54.668 0.658 RESID 27 (A): CB 18.108 18.108 18.329 -0.221 RESID 27 (A): H 8.629 8.629 8.516 0.113 RESID 28 (R): N 121.081 121.081 119.858 1.223 RESID 28 (R): HA 4.165 4.165 4.202 -0.037 RESID 28 (R): C 178.659 178.659 177.636 1.023 RESID 28 (R): CA 59.181 59.181 58.422 0.758 RESID 28 (R): CB 29.920 29.920 30.676 -0.756 RESID 28 (R): H 7.992 7.992 7.953 0.039 RESID 29 (K): N 115.790 115.790 115.412 0.378 RESID 29 (K): HA 4.234 4.234 4.457 -0.223 RESID 29 (K): C 176.666 176.666 176.251 0.415 RESID 29 (K): CA 54.945 54.945 55.633 -0.688 RESID 29 (K): CB 31.441 31.441 32.344 -0.903 RESID 29 (K): H 7.663 7.663 7.585 0.078 RESID 30 (G): N 107.767 107.767 109.168 -1.401 RESID 30 (G): C 174.014 174.014 174.973 -0.959 RESID 30 (G): CA 45.405 45.405 45.725 -0.320 RESID 30 (G): H 7.930 7.930 7.369 0.561 RESID 31 (A): N 122.192 122.192 120.959 1.233 RESID 31 (A): HA 4.503 4.503 4.296 0.207 RESID 31 (A): C 176.691 176.691 176.305 0.386 RESID 31 (A): CA 51.631 51.631 51.873 -0.242 RESID 31 (A): CB 19.938 19.938 20.338 -0.400 RESID 31 (A): H 7.844 7.844 7.898 -0.054 RESID 32 (E): N 123.903 123.903 120.200 3.703 RESID 32 (E): HA 4.235 4.235 4.140 0.095 RESID 32 (E): C 176.080 176.080 175.165 0.915 RESID 32 (E): CA 55.735 55.735 55.529 0.206 RESID 32 (E): CB 29.777 29.777 31.276 -1.498 RESID 32 (E): H 8.337 8.337 8.456 -0.119 RESID 33 (F): N 116.634 116.634 118.019 -1.385 RESID 33 (F): HA 5.232 5.232 5.090 0.142 RESID 33 (F): C 173.397 173.397 173.576 -0.179 RESID 33 (F): CA 55.221 55.221 55.583 -0.362 RESID 33 (F): CB 41.508 41.508 41.088 0.420 RESID 33 (F): H 7.640 7.640 7.513 0.127 RESID 34 (N): N 120.133 120.133 121.011 -0.878 RESID 34 (N): HA 4.971 4.971 4.962 0.009 RESID 34 (N): C 173.199 173.199 174.675 -1.476 RESID 34 (N): CA 52.180 52.180 51.474 0.706 RESID 34 (N): CB 39.840 39.840 40.675 -0.835 RESID 34 (N): H 8.921 8.921 8.461 0.460 RESID 35 (E): N 126.204 126.204 124.361 1.843 RESID 35 (E): HA 5.178 5.178 4.644 0.534 RESID 35 (E): C 175.185 175.185 176.041 -0.856 RESID 35 (E): CA 54.551 54.551 55.386 -0.836 RESID 35 (E): CB 31.437 31.437 30.642 0.795 RESID 35 (E): H 8.758 8.758 8.783 -0.025 RESID 36 (I): N 130.012 130.012 121.793 8.219 RESID 36 (I): HA 4.161 4.161 4.111 0.050 RESID 36 (I): C 174.987 174.987 174.305 0.682 RESID 36 (I): CA 60.183 60.183 59.992 0.191 RESID 36 (I): CB 40.273 40.273 40.301 -0.028 RESID 36 (I): H 9.080 9.080 7.818 1.262 RESID 37 (D): N 125.921 125.921 128.534 -2.613 RESID 37 (D): HA 5.002 5.002 4.580 0.422 RESID 37 (D): C 176.847 176.847 175.339 1.508 RESID 37 (D): CA 52.878 52.878 54.541 -1.663 RESID 37 (D): CB 39.290 39.290 40.342 -1.052 RESID 37 (D): H 8.515 8.515 8.543 -0.028 RESID 38 (A): N 130.525 130.525 125.706 4.819 RESID 38 (A): HA 4.658 4.658 4.533 0.125 RESID 38 (A): C 175.507 175.507 177.614 -2.107 RESID 38 (A): CA 51.920 51.920 51.095 0.825 RESID 38 (A): CB 20.612 20.612 21.328 -0.716 RESID 38 (A): H 8.845 8.845 7.920 0.925 RESID 39 (S): N 111.653 111.653 111.266 0.387 RESID 39 (S): HA 4.425 4.425 4.131 0.294 RESID 39 (S): C 176.988 176.988 173.656 3.332 RESID 39 (S): CA 59.504 59.504 59.519 -0.015 RESID 39 (S): CB 64.768 64.768 62.414 2.354 RESID 39 (S): H 8.727 8.727 9.069 -0.342 RESID 40 (A): N 124.164 124.164 120.632 3.532 RESID 40 (A): HA 4.229 4.229 4.473 -0.244 RESID 40 (A): C 178.039 178.039 176.886 1.153 RESID 40 (A): CA 54.847 54.847 52.553 2.294 RESID 40 (A): CB 20.378 20.378 20.294 0.084 RESID 40 (A): H 7.543 7.543 8.188 -0.644 RESID 41 (T): N 106.060 106.060 113.625 -7.565 RESID 41 (T): HA 5.006 5.006 4.842 0.164 RESID 41 (T): C 173.200 173.200 172.962 0.238 RESID 41 (T): CA 57.856 57.856 58.751 -0.895 RESID 41 (T): CB 70.541 70.541 70.504 0.037 RESID 41 (T): H 7.162 7.162 7.641 -0.479 RESID 42 (P): HA 4.325 4.325 4.488 -0.163 RESID 42 (P): C 179.534 179.534 178.409 1.125 RESID 42 (P): CA 64.807 64.807 64.569 0.238 RESID 42 (P): CB 31.741 31.741 31.788 -0.047 RESID 43 (E): N 118.723 118.723 119.556 -0.833 RESID 43 (E): HA 4.108 4.108 4.111 -0.003 RESID 43 (E): C 179.692 179.692 178.464 1.228 RESID 43 (E): CA 60.721 60.721 59.186 1.535 RESID 43 (E): CB 28.551 28.551 29.814 -1.263 RESID 43 (E): H 9.124 9.124 8.184 0.940 RESID 44 (L): N 121.970 121.970 119.598 2.372 RESID 44 (L): HA 4.340 4.340 4.487 -0.147 RESID 44 (L): C 178.924 178.924 178.640 0.284 RESID 44 (L): CA 57.472 57.472 56.971 0.501 RESID 44 (L): CB 42.432 42.432 42.044 0.388 RESID 44 (L): H 7.838 7.838 7.399 0.439 RESID 45 (R): N 122.130 122.130 120.320 1.810 RESID 45 (R): HA 4.093 4.093 3.919 0.174 RESID 45 (R): C 178.955 178.955 178.321 0.634 RESID 45 (R): CA 60.124 60.124 59.905 0.219 RESID 45 (R): CB 30.147 30.147 30.178 -0.031 RESID 45 (R): H 7.762 7.762 8.554 -0.792 RESID 46 (A): N 121.165 121.165 119.118 2.047 RESID 46 (A): HA 4.136 4.136 4.121 0.015 RESID 46 (A): C 179.912 179.912 179.287 0.625 RESID 46 (A): CA 54.945 54.945 54.772 0.173 RESID 46 (A): CB 17.712 17.712 18.304 -0.592 RESID 46 (A): H 8.160 8.160 7.672 0.488 RESID 47 (E): N 120.906 120.906 119.349 1.557 RESID 47 (E): HA 4.053 4.053 4.067 -0.014 RESID 47 (E): C 178.039 178.039 179.344 -1.305 RESID 47 (E): CA 59.500 59.500 59.013 0.487 RESID 47 (E): CB 29.811 29.811 29.452 0.359 RESID 47 (E): H 7.918 7.918 7.651 0.267 RESID 48 (M): N 118.645 118.645 118.396 0.249 RESID 48 (M): HA 2.897 2.897 4.213 -1.316 RESID 48 (M): C 180.282 180.282 178.355 1.927 RESID 48 (M): CA 59.540 59.540 57.531 2.009 RESID 48 (M): CB 33.502 33.502 32.127 1.375 RESID 48 (M): H 8.047 8.047 8.418 -0.371 RESID 49 (Q): N 122.104 122.104 118.375 3.729 RESID 49 (Q): HA 4.339 4.339 4.084 0.255 RESID 49 (Q): C 178.780 178.780 177.548 1.232 RESID 49 (Q): CA 58.744 58.744 58.608 0.136 RESID 49 (Q): CB 28.238 28.238 28.645 -0.407 RESID 49 (Q): H 8.237 8.237 7.924 0.313 RESID 50 (E): N 121.947 121.947 118.448 3.499 RESID 50 (E): HA 3.969 3.969 4.194 -0.225 RESID 50 (E): C 178.863 178.863 177.789 1.074 RESID 50 (E): CA 59.131 59.131 58.111 1.020 RESID 50 (E): CB 29.719 29.719 30.134 -0.415 RESID 50 (E): H 8.659 8.659 7.732 0.927 RESID 51 (R): N 115.832 115.832 118.138 -2.306 RESID 51 (R): HA 4.060 4.060 4.474 -0.414 RESID 51 (R): C 177.748 177.748 176.223 1.525 RESID 51 (R): CA 58.480 58.480 55.096 3.385 RESID 51 (R): CB 31.158 31.158 30.119 1.039 RESID 51 (R): H 8.231 8.231 7.566 0.665 RESID 52 (S): N 109.790 109.790 115.592 -5.802 RESID 52 (S): HA 3.759 3.759 4.358 -0.599 RESID 52 (S): C 174.149 174.149 173.986 0.163 RESID 52 (S): CA 58.883 58.883 58.322 0.561 RESID 52 (S): CB 66.744 66.744 64.259 2.485 RESID 52 (S): H 8.032 8.032 7.400 0.632 RESID 53 (G): N 112.524 112.524 111.124 1.400 RESID 53 (G): C 173.690 173.690 173.848 -0.158 RESID 53 (G): CA 46.093 46.093 45.225 0.868 RESID 53 (G): H 8.239 8.239 8.071 0.168 RESID 54 (R): N 119.453 119.453 122.569 -3.116 RESID 54 (R): HA 4.653 4.653 3.789 0.864 RESID 54 (R): C 174.144 174.144 175.386 -1.242 RESID 54 (R): CA 54.660 54.660 56.831 -2.171 RESID 54 (R): CB 35.255 35.255 28.822 6.433 RESID 54 (R): H 8.309 8.309 8.833 -0.524 RESID 55 (N): N 112.521 112.521 112.390 0.131 RESID 55 (N): HA 4.693 4.693 4.318 0.375 RESID 55 (N): C 175.197 175.197 175.411 -0.214 RESID 55 (N): CA 51.681 51.681 53.881 -2.200 RESID 55 (N): CB 39.468 39.468 36.993 2.475 RESID 55 (N): H 8.154 8.154 8.456 -0.302 RESID 56 (T): N 107.919 107.919 114.108 -6.189 RESID 56 (T): HA 4.356 4.356 3.934 0.422 RESID 56 (T): C 172.477 172.477 174.503 -2.026 RESID 56 (T): CA 59.438 59.438 63.300 -3.862 RESID 56 (T): CB 70.636 70.636 69.582 1.054 RESID 56 (T): H 6.778 6.778 7.565 -0.787 RESID 57 (F): N 117.789 117.789 119.012 -1.223 RESID 57 (F): HA 4.725 4.725 4.534 0.191 RESID 57 (F): C 174.241 174.241 174.721 -0.480 RESID 57 (F): CA 55.088 55.088 55.236 -0.148 RESID 57 (F): CB 43.506 43.506 37.098 6.408 RESID 57 (F): H 8.469 8.469 7.807 0.662 RESID 58 (P): HA 5.613 5.613 4.478 1.135 RESID 58 (P): C 177.062 177.062 175.893 1.169 RESID 58 (P): CA 63.182 63.182 62.803 0.379 RESID 58 (P): CB 36.461 36.461 32.754 3.707 RESID 59 (Q): N 112.113 112.113 116.104 -3.991 RESID 59 (Q): HA 4.820 4.820 4.725 0.095 RESID 59 (Q): C 175.655 175.655 175.303 0.352 RESID 59 (Q): CA 55.168 55.168 54.161 1.006 RESID 59 (Q): CB 31.479 31.479 31.490 -0.011 RESID 59 (Q): H 8.041 8.041 8.078 -0.037 RESID 60 (I): N 123.134 123.134 120.440 2.694 RESID 60 (I): HA 4.958 4.958 4.831 0.127 RESID 60 (I): C 174.350 174.350 174.358 -0.008 RESID 60 (I): CA 61.174 61.174 59.071 2.103 RESID 60 (I): CB 40.828 40.828 40.048 0.780 RESID 60 (I): H 8.940 8.940 7.823 1.117 RESID 61 (F): N 128.163 128.163 123.258 4.905 RESID 61 (F): HA 5.393 5.393 4.778 0.615 RESID 61 (F): C 174.659 174.659 174.463 0.196 RESID 61 (F): CA 56.646 56.646 56.805 -0.159 RESID 61 (F): CB 41.735 41.735 42.809 -1.074 RESID 61 (F): H 9.645 9.645 9.141 0.504 RESID 62 (I): N 122.592 122.592 120.171 2.421 RESID 62 (I): HA 4.630 4.630 4.767 -0.137 RESID 62 (I): C 175.360 175.360 176.167 -0.807 RESID 62 (I): CA 61.008 61.008 59.628 1.380 RESID 62 (I): CB 39.569 39.569 38.799 0.770 RESID 62 (I): H 9.066 9.066 8.100 0.966 RESID 63 (G): N 116.263 116.263 118.179 -1.916 RESID 63 (G): C 175.630 175.630 175.104 0.526 RESID 63 (G): CA 47.253 47.253 46.636 0.617 RESID 63 (G): H 9.307 9.307 8.518 0.789 RESID 64 (S): N 122.053 122.053 118.619 3.434 RESID 64 (S): HA 4.566 4.566 4.783 -0.217 RESID 64 (S): C 173.891 173.891 173.550 0.341 RESID 64 (S): CA 59.071 59.071 58.449 0.622 RESID 64 (S): CB 63.895 63.895 63.698 0.197 RESID 64 (S): H 9.236 9.236 8.588 0.648 RESID 65 (V): N 124.553 124.553 122.057 2.496 RESID 65 (V): HA 4.077 4.077 4.421 -0.344 RESID 65 (V): C 175.294 175.294 174.327 0.967 RESID 65 (V): CA 62.735 62.735 60.802 1.933 RESID 65 (V): CB 33.078 33.078 34.653 -1.575 RESID 65 (V): H 8.494 8.494 7.992 0.502 RESID 66 (H): N 102.561 102.561 123.994 -21.433 RESID 66 (H): HA 4.362 4.362 4.399 -0.037 RESID 66 (H): CA 54.613 54.613 55.724 -1.111 RESID 66 (H): CB 30.941 30.941 31.507 -0.566 RESID 66 (H): H 8.966 8.966 8.559 0.407 RESID 67 (V): N 130.151 130.151 122.523 7.628 RESID 67 (V): HA 3.430 3.430 4.321 -0.891 RESID 67 (V): C 174.677 174.677 176.034 -1.357 RESID 67 (V): CA 64.029 64.029 61.417 2.612 RESID 67 (V): CB 32.426 32.426 35.694 -3.268 RESID 67 (V): H 8.214 8.214 7.311 0.903 RESID 68 (G): N 102.768 102.768 112.897 -10.129 RESID 68 (G): C 173.023 173.023 174.749 -1.726 RESID 68 (G): CA 43.780 43.780 46.968 -3.188 RESID 68 (G): H 6.436 6.436 8.899 -2.463 RESID 69 (G): N 110.061 110.061 107.489 2.572 RESID 69 (G): C 175.375 175.375 174.425 0.950 RESID 69 (G): CA 43.923 43.923 44.851 -0.928 RESID 69 (G): H 9.004 9.004 7.428 1.576 RESID 70 (S): N 113.592 113.592 116.941 -3.349 RESID 70 (S): HA 3.894 3.894 4.010 -0.116 RESID 70 (S): CA 62.816 62.816 62.109 0.707 RESID 70 (S): H 8.088 8.088 8.088 0.000 RESID 71 (D): HA 4.404 4.404 4.128 0.276 RESID 71 (D): C 179.115 179.115 177.941 1.174 RESID 71 (D): CA 57.610 57.610 56.873 0.737 RESID 71 (D): CB 39.325 39.325 40.198 -0.873 RESID 72 (D): N 119.325 119.325 120.151 -0.826 RESID 72 (D): HA 4.346 4.346 4.442 -0.096 RESID 72 (D): C 177.816 177.816 178.347 -0.531 RESID 72 (D): CA 57.213 57.213 57.904 -0.691 RESID 72 (D): CB 41.409 41.409 40.866 0.543 RESID 72 (D): H 7.232 7.232 8.007 -0.775 RESID 73 (L): N 121.336 121.336 121.727 -0.391 RESID 73 (L): HA 3.773 3.773 3.811 -0.038 RESID 73 (L): C 177.957 177.957 178.390 -0.433 RESID 73 (L): CA 58.354 58.354 58.112 0.242 RESID 73 (L): CB 42.176 42.176 41.967 0.209 RESID 73 (L): H 7.789 7.789 8.140 -0.351 RESID 74 (Y): N 116.570 116.570 117.315 -0.745 RESID 74 (Y): HA 3.749 3.749 4.237 -0.488 RESID 74 (Y): C 178.275 178.275 177.865 0.410 RESID 74 (Y): CA 62.698 62.698 61.258 1.440 RESID 74 (Y): CB 37.511 37.511 38.148 -0.637 RESID 74 (Y): H 8.318 8.318 8.341 -0.023 RESID 75 (A): N 122.593 122.593 122.571 0.022 RESID 75 (A): HA 4.255 4.255 3.949 0.306 RESID 75 (A): C 180.162 180.162 179.257 0.905 RESID 75 (A): CA 55.603 55.603 55.309 0.294 RESID 75 (A): CB 17.629 17.629 18.180 -0.551 RESID 75 (A): H 8.082 8.082 7.777 0.305 RESID 76 (L): N 116.647 116.647 118.261 -1.614 RESID 76 (L): HA 4.055 4.055 3.931 0.124 RESID 76 (L): C 179.538 179.538 179.106 0.432 RESID 76 (L): CA 57.856 57.856 57.818 0.038 RESID 76 (L): CB 42.677 42.677 41.370 1.307 RESID 76 (L): H 7.389 7.389 8.463 -1.074 RESID 77 (E): N 121.342 121.342 119.655 1.687 RESID 77 (E): HA 4.597 4.597 3.955 0.642 RESID 77 (E): C 179.674 179.674 178.972 0.702 RESID 77 (E): CA 58.031 58.031 59.523 -1.492 RESID 77 (E): CB 28.117 28.117 29.112 -0.995 RESID 77 (E): H 7.461 7.461 7.642 -0.181 RESID 78 (D): N 123.339 123.339 119.657 3.682 RESID 78 (D): HA 4.451 4.451 4.525 -0.074 RESID 78 (D): C 178.412 178.412 178.262 0.150 RESID 78 (D): CA 57.470 57.470 56.736 0.734 RESID 78 (D): CB 40.544 40.544 41.242 -0.698 RESID 78 (D): H 8.650 8.650 7.726 0.924 RESID 79 (E): N 115.360 115.360 117.296 -1.936 RESID 79 (E): HA 4.332 4.332 4.173 0.159 RESID 79 (E): C 176.861 176.861 177.863 -1.002 RESID 79 (E): CA 56.315 56.315 57.084 -0.769 RESID 79 (E): CB 30.701 30.701 30.395 0.306 RESID 79 (E): H 7.791 7.791 8.118 -0.327 RESID 80 (G): N 108.851 108.851 107.014 1.837 RESID 80 (G): C 176.085 176.085 174.304 1.781 RESID 80 (G): CA 46.241 46.241 45.114 1.127 RESID 80 (G): H 8.078 8.078 8.245 -0.167 RESID 81 (K): N 116.858 116.858 119.119 -2.261 RESID 81 (K): HA 4.445 4.445 4.682 -0.237 RESID 81 (K): C 176.789 176.789 175.628 1.161 RESID 81 (K): CA 56.568 56.568 54.891 1.677 RESID 81 (K): CB 36.004 36.004 33.661 2.343 RESID 81 (K): H 8.216 8.216 8.422 -0.206 RESID 82 (L): N 122.543 122.543 115.628 6.915 RESID 82 (L): HA 4.041 4.041 4.326 -0.285 RESID 82 (L): C 177.466 177.466 177.422 0.044 RESID 82 (L): CA 57.497 57.497 57.286 0.211 RESID 82 (L): CB 40.489 40.489 42.506 -2.017 RESID 82 (L): H 7.516 7.516 7.874 -0.358 RESID 83 (D): N 119.643 119.643 119.842 -0.199 RESID 83 (D): HA 4.306 4.306 4.285 0.021 RESID 83 (D): C 178.744 178.744 178.073 0.671 RESID 83 (D): CA 58.738 58.738 57.830 0.908 RESID 83 (D): CB 39.954 39.954 40.518 -0.564 RESID 83 (D): H 8.662 8.662 8.642 0.020 RESID 84 (S): N 113.208 113.208 114.638 -1.430 RESID 84 (S): HA 4.266 4.266 4.248 0.018 RESID 84 (S): C 177.581 177.581 176.626 0.955 RESID 84 (S): CA 61.483 61.483 61.214 0.269 RESID 84 (S): CB 62.667 62.667 62.962 -0.295 RESID 84 (S): H 8.425 8.425 8.553 -0.128 RESID 85 (L): N 126.393 126.393 122.564 3.829 RESID 85 (L): HA 4.355 4.355 4.245 0.110 RESID 85 (L): C 178.692 178.692 176.899 1.793 RESID 85 (L): CA 58.409 58.409 57.691 0.717 RESID 85 (L): CB 41.515 41.515 42.438 -0.923 RESID 85 (L): H 7.577 7.577 7.652 -0.075 RESID 86 (L): N 117.833 117.833 112.842 4.991 RESID 86 (L): HA 3.883 3.883 4.246 -0.363 RESID 86 (L): C 177.470 177.470 178.866 -1.396 RESID 86 (L): CA 57.781 57.781 56.766 1.016 RESID 86 (L): CB 41.802 41.802 41.298 0.504 RESID 86 (L): H 8.406 8.406 8.193 0.213 RESID 87 (K): N 113.997 113.997 117.902 -3.905 RESID 87 (K): HA 4.389 4.389 4.378 0.011 RESID 87 (K): C 178.282 178.282 177.384 0.898 RESID 87 (K): CA 58.334 58.334 58.359 -0.025 RESID 87 (K): CB 33.913 33.913 33.908 0.005 RESID 87 (K): H 7.548 7.548 7.608 -0.060 RESID 88 (T): N 106.050 106.050 108.163 -2.113 RESID 88 (T): HA 4.545 4.545 4.484 0.061 RESID 88 (T): C 176.566 176.566 174.250 2.316 RESID 88 (T): CA 62.396 62.396 62.773 -0.377 RESID 88 (T): CB 72.438 72.438 72.069 0.369 RESID 88 (T): H 8.178 8.178 7.941 0.237 RESID 89 (G): N 112.811 112.811 113.045 -0.234 RESID 89 (G): C 171.985 171.985 173.103 -1.118 RESID 89 (G): CA 46.816 46.816 45.416 1.400 RESID 89 (G): H 9.153 9.153 8.157 0.996 RESID 90 (K): N 117.650 117.650 119.056 -1.406 RESID 90 (K): HA 4.510 4.510 4.642 -0.132 RESID 90 (K): C 174.330 174.330 175.964 -1.634 RESID 90 (K): CA 54.609 54.609 54.618 -0.009 RESID 90 (K): CB 35.701 35.701 34.483 1.218 RESID 90 (K): H 7.940 7.940 7.758 0.182 RESID 91 (L): N 123.149 123.149 117.128 6.021 RESID 91 (L): HA 4.469 4.469 4.676 -0.207 RESID 91 (L): C 175.848 175.848 177.294 -1.446 RESID 91 (L): CA 54.600 54.600 55.204 -0.604 RESID 91 (L): CB 43.011 43.011 42.053 0.958 RESID 91 (L): H 8.501 8.501 8.215 0.286 N HA C CA CB H RESID 4 (S): -3.091 0.296 -1.171 -0.923 0.341 -0.248 RESID 5 (M): 3.472 0.112 -0.158 0.425 0.531 0.902 RESID 6 (V): 3.054 -0.074 -0.801 1.109 -0.733 0.465 RESID 7 (D): 0.897 -0.345 0.479 1.463 -0.308 0.122 RESID 8 (V): 1.880 0.164 -0.917 -0.279 0.045 0.293 RESID 9 (I): 6.094 0.288 0.216 -0.695 -1.396 0.573 RESID 10 (I): 1.662 0.264 -0.703 -0.515 -0.829 -0.216 RESID 11 (Y): 1.020 0.964 2.282 -0.850 1.238 0.442 RESID 12 (T): -3.803 1.179 -0.233 -1.706 1.827 1.132 RESID 13 (R): -7.054 0.311 -1.903 -1.578 1.747 0.358 RESID 14 (P): ----- -0.190 0.803 -4.984 0.033 ----- RESID 15 (G): -4.077 ----- -0.448 0.866 ----- -0.021 RESID 16 (C): 3.636 1.104 2.846 -3.623 4.744 -0.724 RESID 17 (P): ----- 0.317 2.765 0.393 0.480 ----- RESID 18 (Y): 7.475 0.126 2.020 4.273 2.992 0.226 RESID 19 (C): 4.329 -0.636 2.756 8.929 5.805 -0.893 RESID 20 (A): -3.113 0.035 1.435 1.101 -0.767 -0.990 RESID 21 (R): 0.770 0.147 ----- -1.665 -0.412 -0.206 RESID 22 (A): 6.097 0.173 -1.286 0.784 0.962 -0.478 RESID 23 (K): -0.853 -0.500 -0.564 3.388 -0.123 0.481 RESID 24 (A): -2.867 0.094 0.673 -0.252 -0.195 0.180 RESID 25 (L): 0.419 0.010 -0.557 0.306 -0.864 -0.175 RESID 26 (L): -1.782 -0.116 -0.487 0.156 -0.216 0.162 RESID 27 (A): -0.415 0.120 2.595 0.658 -0.221 0.113 RESID 28 (R): 1.223 -0.037 1.023 0.758 -0.756 0.039 RESID 29 (K): 0.378 -0.223 0.415 -0.688 -0.903 0.078 RESID 30 (G): -1.401 ----- -0.959 -0.320 ----- 0.561 RESID 31 (A): 1.233 0.207 0.386 -0.242 -0.400 -0.054 RESID 32 (E): 3.703 0.095 0.915 0.206 -1.498 -0.119 RESID 33 (F): -1.385 0.142 -0.179 -0.362 0.420 0.127 RESID 34 (N): -0.878 0.009 -1.476 0.706 -0.835 0.460 RESID 35 (E): 1.843 0.534 -0.856 -0.836 0.795 -0.025 RESID 36 (I): 8.219 0.050 0.682 0.191 -0.028 1.262 RESID 37 (D): -2.613 0.422 1.508 -1.663 -1.052 -0.028 RESID 38 (A): 4.819 0.125 -2.107 0.825 -0.716 0.925 RESID 39 (S): 0.387 0.294 3.332 -0.015 2.354 -0.342 RESID 40 (A): 3.532 -0.244 1.153 2.294 0.084 -0.644 RESID 41 (T): -7.565 0.164 0.238 -0.895 0.037 -0.479 RESID 42 (P): ----- -0.163 1.125 0.238 -0.047 ----- RESID 43 (E): -0.833 -0.003 1.228 1.535 -1.263 0.940 RESID 44 (L): 2.372 -0.147 0.284 0.501 0.388 0.439 RESID 45 (R): 1.810 0.174 0.634 0.219 -0.031 -0.792 RESID 46 (A): 2.047 0.015 0.625 0.173 -0.592 0.488 RESID 47 (E): 1.557 -0.014 -1.305 0.487 0.359 0.267 RESID 48 (M): 0.249 -1.316 1.927 2.009 1.375 -0.371 RESID 49 (Q): 3.729 0.255 1.232 0.136 -0.407 0.313 RESID 50 (E): 3.499 -0.225 1.074 1.020 -0.415 0.927 RESID 51 (R): -2.306 -0.414 1.525 3.385 1.039 0.665 RESID 52 (S): -5.802 -0.599 0.163 0.561 2.485 0.632 RESID 53 (G): 1.400 ----- -0.158 0.868 ----- 0.168 RESID 54 (R): -3.116 0.864 -1.242 -2.171 6.433 -0.524 RESID 55 (N): 0.131 0.375 -0.214 -2.200 2.475 -0.302 RESID 56 (T): -6.189 0.422 -2.026 -3.862 1.054 -0.787 RESID 57 (F): -1.223 0.191 -0.480 -0.148 6.408 0.662 RESID 58 (P): ----- 1.135 1.169 0.379 3.707 ----- RESID 59 (Q): -3.991 0.095 0.352 1.006 -0.011 -0.037 RESID 60 (I): 2.694 0.127 -0.008 2.103 0.780 1.117 RESID 61 (F): 4.905 0.615 0.196 -0.159 -1.074 0.504 RESID 62 (I): 2.421 -0.137 -0.807 1.380 0.770 0.966 RESID 63 (G): -1.916 ----- 0.526 0.617 ----- 0.789 RESID 64 (S): 3.434 -0.217 0.341 0.622 0.197 0.648 RESID 65 (V): 2.496 -0.344 0.967 1.933 -1.575 0.502 RESID 66 (H): -21.433 -0.037 ----- -1.111 -0.566 0.407 RESID 67 (V): 7.628 -0.891 -1.357 2.612 -3.268 0.903 RESID 68 (G): -10.129 ----- -1.726 -3.188 ----- -2.463 RESID 69 (G): 2.572 ----- 0.950 -0.928 ----- 1.576 RESID 70 (S): -3.349 -0.116 ----- 0.707 ----- 0.000 RESID 71 (D): ----- 0.276 1.174 0.737 -0.873 ----- RESID 72 (D): -0.826 -0.096 -0.531 -0.691 0.543 -0.775 RESID 73 (L): -0.391 -0.038 -0.433 0.242 0.209 -0.351 RESID 74 (Y): -0.745 -0.488 0.410 1.440 -0.637 -0.023 RESID 75 (A): 0.022 0.306 0.905 0.294 -0.551 0.305 RESID 76 (L): -1.614 0.124 0.432 0.038 1.307 -1.074 RESID 77 (E): 1.687 0.642 0.702 -1.492 -0.995 -0.181 RESID 78 (D): 3.682 -0.074 0.150 0.734 -0.698 0.924 RESID 79 (E): -1.936 0.159 -1.002 -0.769 0.306 -0.327 RESID 80 (G): 1.837 ----- 1.781 1.127 ----- -0.167 RESID 81 (K): -2.261 -0.237 1.161 1.677 2.343 -0.206 RESID 82 (L): 6.915 -0.285 0.044 0.211 -2.017 -0.358 RESID 83 (D): -0.199 0.021 0.671 0.908 -0.564 0.020 RESID 84 (S): -1.430 0.018 0.955 0.269 -0.295 -0.128 RESID 85 (L): 3.829 0.110 1.793 0.717 -0.923 -0.075 RESID 86 (L): 4.991 -0.363 -1.396 1.016 0.504 0.213 RESID 87 (K): -3.905 0.011 0.898 -0.025 0.005 -0.060 RESID 88 (T): -2.113 0.061 2.316 -0.377 0.369 0.237 RESID 89 (G): -0.234 ----- -1.118 1.400 ----- 0.996 RESID 90 (K): -1.406 -0.132 -1.634 -0.009 1.218 0.182 RESID 91 (L): 6.021 -0.207 -1.446 -0.604 0.958 0.286 DATA CS_STAT_INFO N RMS: 4.265 ppm Count: 84 Average Difference: -0.263 +/- 4.282 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 97 Average Difference: -0.096 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.255 ppm Count: 86 Average Difference: -0.281 +/- 1.230 ppm DATA CS_STAT_INFO CA RMS: 1.742 ppm Count: 89 Average Difference: -0.259 +/- 1.732 ppm DATA CS_STAT_INFO CB RMS: 1.749 ppm Count: 79 Average Difference: -0.388 +/- 1.717 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 84 Average Difference: -0.134 +/- 0.624 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.312 110.312 108.793 1.519 RESID 3 (G): C 174.169 174.169 173.741 0.428 RESID 3 (G): CA 45.475 45.475 44.681 0.793 RESID 3 (G): H 8.679 8.679 8.947 -0.268 RESID 4 (S): N 115.617 115.617 113.806 1.811 RESID 4 (S): HA 4.499 4.499 5.170 -0.671 RESID 4 (S): C 174.408 174.408 173.910 0.498 RESID 4 (S): CA 58.541 58.541 57.736 0.805 RESID 4 (S): CB 63.920 63.920 66.059 -2.139 RESID 4 (S): H 8.237 8.237 8.511 -0.274 RESID 5 (M): N 121.390 121.390 121.473 -0.083 RESID 5 (M): HA 4.702 4.702 4.810 -0.108 RESID 5 (M): C 176.122 176.122 174.537 1.585 RESID 5 (M): CA 55.600 55.600 54.574 1.026 RESID 5 (M): CB 34.357 34.357 34.446 -0.089 RESID 5 (M): H 8.309 8.309 8.500 -0.191 RESID 6 (V): N 117.990 117.990 119.756 -1.766 RESID 6 (V): HA 4.201 4.201 4.352 -0.151 RESID 6 (V): C 174.450 174.450 174.948 -0.498 RESID 6 (V): CA 61.418 61.418 60.933 0.485 RESID 6 (V): CB 32.585 32.585 32.420 0.165 RESID 6 (V): H 8.175 8.175 8.441 -0.266 RESID 7 (D): N 121.785 121.785 118.240 3.545 RESID 7 (D): HA 4.568 4.568 4.764 -0.196 RESID 7 (D): C 175.866 175.866 175.156 0.710 RESID 7 (D): CA 55.168 55.168 53.174 1.994 RESID 7 (D): CB 41.599 41.599 43.456 -1.857 RESID 7 (D): H 8.332 8.332 8.286 0.046 RESID 8 (V): N 124.023 124.023 122.755 1.268 RESID 8 (V): HA 4.998 4.998 4.776 0.222 RESID 8 (V): C 174.859 174.859 175.780 -0.921 RESID 8 (V): CA 61.461 61.461 62.738 -1.277 RESID 8 (V): CB 33.321 33.321 32.222 1.099 RESID 8 (V): H 8.658 8.658 8.613 0.045 RESID 9 (I): N 129.744 129.744 127.638 2.106 RESID 9 (I): HA 5.011 5.011 4.759 0.252 RESID 9 (I): C 174.323 174.323 174.199 0.124 RESID 9 (I): CA 59.697 59.697 60.328 -0.631 RESID 9 (I): CB 41.279 41.279 42.164 -0.885 RESID 9 (I): H 9.306 9.306 8.508 0.798 RESID 10 (I): N 123.657 123.657 122.891 0.766 RESID 10 (I): HA 5.399 5.399 5.197 0.202 RESID 10 (I): C 173.066 173.066 173.919 -0.853 RESID 10 (I): CA 58.489 58.489 58.517 -0.028 RESID 10 (I): CB 41.797 41.797 42.419 -0.622 RESID 10 (I): H 8.734 8.734 8.919 -0.185 RESID 11 (Y): N 128.973 128.973 127.917 1.056 RESID 11 (Y): HA 5.687 5.687 4.745 0.942 RESID 11 (Y): C 176.756 176.756 174.643 2.113 RESID 11 (Y): CA 57.408 57.408 58.248 -0.840 RESID 11 (Y): CB 40.284 40.284 38.754 1.530 RESID 11 (Y): H 9.292 9.292 8.800 0.492 RESID 12 (T): N 112.725 112.725 116.187 -3.462 RESID 12 (T): HA 5.732 5.732 4.565 1.167 RESID 12 (T): C 172.866 172.866 173.088 -0.222 RESID 12 (T): CA 59.671 59.671 61.262 -1.591 RESID 12 (T): CB 72.735 72.735 70.834 1.901 RESID 12 (T): H 9.253 9.253 8.035 1.218 RESID 13 (R): N 116.857 116.857 122.013 -5.156 RESID 13 (R): HA 4.785 4.785 4.393 0.392 RESID 13 (R): C 173.407 173.407 175.602 -2.195 RESID 13 (R): CA 53.254 53.254 55.084 -1.830 RESID 13 (R): CB 31.597 31.597 30.136 1.461 RESID 13 (R): H 8.695 8.695 8.330 0.365 RESID 14 (P): HA 4.161 4.161 4.352 -0.191 RESID 14 (P): C 177.642 177.642 176.013 1.629 RESID 14 (P): CA 57.978 57.978 63.340 -5.362 RESID 14 (P): CB 30.197 30.197 32.320 -2.123 RESID 15 (G): N 108.958 108.958 105.661 3.297 RESID 15 (G): C 173.520 173.520 173.177 0.343 RESID 15 (G): CA 46.033 46.033 45.118 0.915 RESID 15 (G): H 8.534 8.534 7.650 0.884 RESID 16 (C): N 122.701 122.701 121.175 1.526 RESID 16 (C): HA 5.035 5.035 4.566 0.469 RESID 16 (C): C 175.994 175.994 173.465 2.529 RESID 16 (C): CA 55.218 55.218 59.507 -4.289 RESID 16 (C): CB 31.714 31.714 27.237 4.477 RESID 16 (C): H 7.476 7.476 8.649 -1.173 RESID 17 (P): HA 4.340 4.340 4.123 0.217 RESID 17 (P): C 178.531 178.531 176.405 2.126 RESID 17 (P): CA 64.531 64.531 62.621 1.910 RESID 17 (P): CB 32.140 32.140 31.949 0.191 RESID 18 (Y): N 121.799 121.799 118.778 3.021 RESID 18 (Y): HA 4.422 4.422 4.720 -0.298 RESID 18 (Y): C 178.508 178.508 176.082 2.426 RESID 18 (Y): CA 61.076 61.076 56.462 4.614 RESID 18 (Y): CB 38.433 38.433 36.332 2.101 RESID 18 (Y): H 8.148 8.148 8.508 -0.360 RESID 19 (C): N 122.966 122.966 118.868 4.098 RESID 19 (C): HA 4.002 4.002 4.680 -0.678 RESID 19 (C): C 177.642 177.642 175.691 1.951 RESID 19 (C): CA 64.471 64.471 55.767 8.704 RESID 19 (C): CB 31.017 31.017 26.686 4.331 RESID 19 (C): H 7.833 7.833 7.910 -0.077 RESID 20 (A): N 121.738 121.738 124.868 -3.130 RESID 20 (A): HA 4.150 4.150 4.220 -0.070 RESID 20 (A): C 180.531 180.531 179.115 1.416 RESID 20 (A): CA 55.584 55.584 54.065 1.519 RESID 20 (A): CB 18.029 18.029 18.880 -0.851 RESID 20 (A): H 7.080 7.080 8.501 -1.421 RESID 21 (R): N 119.812 119.812 119.278 0.534 RESID 21 (R): HA 4.242 4.242 4.116 0.126 RESID 21 (R): CA 57.925 57.925 59.475 -1.550 RESID 21 (R): CB 29.868 29.868 30.066 -0.198 RESID 21 (R): H 8.039 8.039 7.985 0.054 RESID 22 (A): N 124.459 124.459 120.682 3.777 RESID 22 (A): HA 4.140 4.140 3.850 0.290 RESID 22 (A): C 178.267 178.267 179.705 -1.438 RESID 22 (A): CA 55.671 55.671 54.763 0.908 RESID 22 (A): CB 19.225 19.225 18.034 1.191 RESID 22 (A): H 7.768 7.768 8.425 -0.657 RESID 23 (K): N 116.014 116.014 116.622 -0.608 RESID 23 (K): HA 3.301 3.301 3.854 -0.553 RESID 23 (K): C 177.995 177.995 178.220 -0.225 RESID 23 (K): CA 60.722 60.722 57.366 3.356 RESID 23 (K): CB 31.650 31.650 31.759 -0.109 RESID 23 (K): H 7.984 7.984 7.587 0.397 RESID 24 (A): N 120.042 120.042 122.913 -2.871 RESID 24 (A): HA 4.210 4.210 4.109 0.101 RESID 24 (A): C 180.610 180.610 179.832 0.778 RESID 24 (A): CA 54.865 54.865 54.969 -0.104 RESID 24 (A): CB 17.936 17.936 18.081 -0.145 RESID 24 (A): H 8.040 8.040 7.334 0.706 RESID 25 (L): N 119.514 119.514 118.980 0.534 RESID 25 (L): HA 4.152 4.152 4.102 0.050 RESID 25 (L): C 177.834 177.834 178.547 -0.713 RESID 25 (L): CA 57.688 57.688 57.776 -0.088 RESID 25 (L): CB 40.735 40.735 41.990 -1.255 RESID 25 (L): H 7.150 7.150 7.401 -0.251 RESID 26 (L): N 117.253 117.253 118.200 -0.947 RESID 26 (L): HA 3.753 3.753 3.955 -0.202 RESID 26 (L): C 178.553 178.553 178.734 -0.181 RESID 26 (L): CA 58.475 58.475 57.868 0.607 RESID 26 (L): CB 41.064 41.064 41.529 -0.465 RESID 26 (L): H 7.576 7.576 7.367 0.209 RESID 27 (A): N 119.606 119.606 118.186 1.420 RESID 27 (A): HA 4.341 4.341 4.333 0.008 RESID 27 (A): C 182.219 182.219 178.293 3.926 RESID 27 (A): CA 55.326 55.326 53.516 1.810 RESID 27 (A): CB 18.108 18.108 18.764 -0.656 RESID 27 (A): H 8.629 8.629 7.699 0.930 RESID 28 (R): N 121.081 121.081 118.612 2.469 RESID 28 (R): HA 4.165 4.165 4.241 -0.076 RESID 28 (R): C 178.659 178.659 177.703 0.956 RESID 28 (R): CA 59.181 59.181 57.973 1.208 RESID 28 (R): CB 29.920 29.920 30.940 -1.020 RESID 28 (R): H 7.992 7.992 7.837 0.155 RESID 29 (K): N 115.790 115.790 116.525 -0.735 RESID 29 (K): HA 4.234 4.234 4.471 -0.237 RESID 29 (K): C 176.666 176.666 176.044 0.622 RESID 29 (K): CA 54.945 54.945 55.573 -0.628 RESID 29 (K): CB 31.441 31.441 32.516 -1.075 RESID 29 (K): H 7.663 7.663 7.627 0.036 RESID 30 (G): N 107.767 107.767 108.620 -0.853 RESID 30 (G): C 174.014 174.014 174.886 -0.872 RESID 30 (G): CA 45.405 45.405 45.825 -0.420 RESID 30 (G): H 7.930 7.930 7.600 0.330 RESID 31 (A): N 122.192 122.192 120.715 1.477 RESID 31 (A): HA 4.503 4.503 4.227 0.276 RESID 31 (A): C 176.691 176.691 176.555 0.136 RESID 31 (A): CA 51.631 51.631 52.533 -0.902 RESID 31 (A): CB 19.938 19.938 20.093 -0.155 RESID 31 (A): H 7.844 7.844 7.673 0.171 RESID 32 (E): N 123.903 123.903 120.521 3.382 RESID 32 (E): HA 4.235 4.235 4.108 0.127 RESID 32 (E): C 176.080 176.080 175.055 1.025 RESID 32 (E): CA 55.735 55.735 55.899 -0.164 RESID 32 (E): CB 29.777 29.777 31.195 -1.418 RESID 32 (E): H 8.337 8.337 8.458 -0.121 RESID 33 (F): N 116.634 116.634 117.743 -1.109 RESID 33 (F): HA 5.232 5.232 5.296 -0.064 RESID 33 (F): C 173.397 173.397 173.578 -0.181 RESID 33 (F): CA 55.221 55.221 55.726 -0.505 RESID 33 (F): CB 41.508 41.508 41.235 0.273 RESID 33 (F): H 7.640 7.640 7.549 0.091 RESID 34 (N): N 120.133 120.133 120.078 0.055 RESID 34 (N): HA 4.971 4.971 5.030 -0.059 RESID 34 (N): C 173.199 173.199 174.350 -1.151 RESID 34 (N): CA 52.180 52.180 51.534 0.646 RESID 34 (N): CB 39.840 39.840 41.374 -1.534 RESID 34 (N): H 8.921 8.921 8.482 0.439 RESID 35 (E): N 126.204 126.204 123.844 2.360 RESID 35 (E): HA 5.178 5.178 4.680 0.498 RESID 35 (E): C 175.185 175.185 175.871 -0.686 RESID 35 (E): CA 54.551 54.551 55.925 -1.374 RESID 35 (E): CB 31.437 31.437 31.399 0.038 RESID 35 (E): H 8.758 8.758 8.751 0.007 RESID 36 (I): N 130.012 130.012 121.439 8.573 RESID 36 (I): HA 4.161 4.161 4.145 0.016 RESID 36 (I): C 174.987 174.987 174.119 0.868 RESID 36 (I): CA 60.183 60.183 60.158 0.025 RESID 36 (I): CB 40.273 40.273 40.144 0.129 RESID 36 (I): H 9.080 9.080 7.902 1.178 RESID 37 (D): N 125.921 125.921 129.085 -3.164 RESID 37 (D): HA 5.002 5.002 4.486 0.516 RESID 37 (D): C 176.847 176.847 175.517 1.330 RESID 37 (D): CA 52.878 52.878 54.810 -1.932 RESID 37 (D): CB 39.290 39.290 40.749 -1.459 RESID 37 (D): H 8.515 8.515 8.541 -0.026 RESID 38 (A): N 130.525 130.525 127.014 3.511 RESID 38 (A): HA 4.658 4.658 4.458 0.200 RESID 38 (A): C 175.507 175.507 176.652 -1.145 RESID 38 (A): CA 51.920 51.920 51.469 0.451 RESID 38 (A): CB 20.612 20.612 20.698 -0.086 RESID 38 (A): H 8.845 8.845 7.792 1.053 RESID 39 (S): N 111.653 111.653 112.175 -0.522 RESID 39 (S): HA 4.425 4.425 4.147 0.278 RESID 39 (S): C 176.988 176.988 174.446 2.542 RESID 39 (S): CA 59.504 59.504 59.365 0.139 RESID 39 (S): CB 64.768 64.768 62.629 2.139 RESID 39 (S): H 8.727 8.727 8.891 -0.164 RESID 40 (A): N 124.164 124.164 120.289 3.875 RESID 40 (A): HA 4.229 4.229 4.489 -0.260 RESID 40 (A): C 178.039 178.039 176.976 1.063 RESID 40 (A): CA 54.847 54.847 52.567 2.280 RESID 40 (A): CB 20.378 20.378 20.104 0.274 RESID 40 (A): H 7.543 7.543 8.289 -0.746 RESID 41 (T): N 106.060 106.060 113.552 -7.492 RESID 41 (T): HA 5.006 5.006 4.838 0.168 RESID 41 (T): C 173.200 173.200 172.992 0.208 RESID 41 (T): CA 57.856 57.856 58.855 -0.999 RESID 41 (T): CB 70.541 70.541 70.537 0.004 RESID 41 (T): H 7.162 7.162 7.618 -0.456 RESID 42 (P): HA 4.325 4.325 4.493 -0.168 RESID 42 (P): C 179.534 179.534 178.107 1.427 RESID 42 (P): CA 64.807 64.807 64.527 0.280 RESID 42 (P): CB 31.741 31.741 32.121 -0.380 RESID 43 (E): N 118.723 118.723 119.352 -0.629 RESID 43 (E): HA 4.108 4.108 4.187 -0.079 RESID 43 (E): C 179.692 179.692 178.762 0.930 RESID 43 (E): CA 60.721 60.721 58.996 1.725 RESID 43 (E): CB 28.551 28.551 29.167 -0.616 RESID 43 (E): H 9.124 9.124 8.208 0.916 RESID 44 (L): N 121.970 121.970 119.596 2.374 RESID 44 (L): HA 4.340 4.340 4.217 0.123 RESID 44 (L): C 178.924 178.924 178.762 0.162 RESID 44 (L): CA 57.472 57.472 58.199 -0.727 RESID 44 (L): CB 42.432 42.432 41.825 0.606 RESID 44 (L): H 7.838 7.838 7.743 0.095 RESID 45 (R): N 122.130 122.130 118.227 3.903 RESID 45 (R): HA 4.093 4.093 4.027 0.066 RESID 45 (R): C 178.955 178.955 178.344 0.611 RESID 45 (R): CA 60.124 60.124 58.828 1.296 RESID 45 (R): CB 30.147 30.147 28.842 1.305 RESID 45 (R): H 7.762 7.762 7.838 -0.076 RESID 46 (A): N 121.165 121.165 122.386 -1.221 RESID 46 (A): HA 4.136 4.136 4.150 -0.014 RESID 46 (A): C 179.912 179.912 179.521 0.391 RESID 46 (A): CA 54.945 54.945 54.675 0.270 RESID 46 (A): CB 17.712 17.712 18.143 -0.431 RESID 46 (A): H 8.160 8.160 7.568 0.592 RESID 47 (E): N 120.906 120.906 119.570 1.336 RESID 47 (E): HA 4.053 4.053 4.046 0.007 RESID 47 (E): C 178.039 178.039 178.531 -0.492 RESID 47 (E): CA 59.500 59.500 58.851 0.649 RESID 47 (E): CB 29.811 29.811 29.355 0.456 RESID 47 (E): H 7.918 7.918 7.870 0.049 RESID 48 (M): N 118.645 118.645 117.331 1.314 RESID 48 (M): HA 2.897 2.897 4.398 -1.501 RESID 48 (M): C 180.282 180.282 177.392 2.890 RESID 48 (M): CA 59.540 59.540 57.330 2.210 RESID 48 (M): CB 33.502 33.502 32.945 0.557 RESID 48 (M): H 8.047 8.047 7.595 0.452 RESID 49 (Q): N 122.104 122.104 118.778 3.326 RESID 49 (Q): HA 4.339 4.339 4.045 0.294 RESID 49 (Q): C 178.780 178.780 178.077 0.703 RESID 49 (Q): CA 58.744 58.744 58.754 -0.010 RESID 49 (Q): CB 28.238 28.238 28.360 -0.122 RESID 49 (Q): H 8.237 8.237 7.723 0.514 RESID 50 (E): N 121.947 121.947 119.012 2.935 RESID 50 (E): HA 3.969 3.969 4.184 -0.215 RESID 50 (E): C 178.863 178.863 177.791 1.072 RESID 50 (E): CA 59.131 59.131 58.376 0.755 RESID 50 (E): CB 29.719 29.719 29.961 -0.242 RESID 50 (E): H 8.659 8.659 7.687 0.972 RESID 51 (R): N 115.832 115.832 117.604 -1.772 RESID 51 (R): HA 4.060 4.060 4.426 -0.366 RESID 51 (R): C 177.748 177.748 176.202 1.546 RESID 51 (R): CA 58.480 58.480 54.163 4.317 RESID 51 (R): CB 31.158 31.158 29.719 1.439 RESID 51 (R): H 8.231 8.231 7.835 0.396 RESID 52 (S): N 109.790 109.790 114.203 -4.413 RESID 52 (S): HA 3.759 3.759 4.192 -0.433 RESID 52 (S): C 174.149 174.149 175.303 -1.154 RESID 52 (S): CA 58.883 58.883 59.173 -0.290 RESID 52 (S): CB 66.744 66.744 63.664 3.079 RESID 52 (S): H 8.032 8.032 7.462 0.570 RESID 53 (G): N 112.524 112.524 115.546 -3.022 RESID 53 (G): C 173.690 173.690 173.446 0.244 RESID 53 (G): CA 46.093 46.093 45.248 0.845 RESID 53 (G): H 8.239 8.239 8.627 -0.388 RESID 54 (R): N 119.453 119.453 120.936 -1.483 RESID 54 (R): HA 4.653 4.653 4.579 0.074 RESID 54 (R): C 174.144 174.144 175.059 -0.915 RESID 54 (R): CA 54.660 54.660 55.421 -0.761 RESID 54 (R): CB 35.255 35.255 31.835 3.420 RESID 54 (R): H 8.309 8.309 8.341 -0.033 RESID 55 (N): N 112.521 112.521 118.239 -5.718 RESID 55 (N): HA 4.693 4.693 4.913 -0.221 RESID 55 (N): C 175.197 175.197 175.069 0.128 RESID 55 (N): CA 51.681 51.681 52.825 -1.144 RESID 55 (N): CB 39.468 39.468 39.169 0.299 RESID 55 (N): H 8.154 8.154 8.587 -0.433 RESID 56 (T): N 107.919 107.919 113.127 -5.208 RESID 56 (T): HA 4.356 4.356 4.160 0.196 RESID 56 (T): C 172.477 172.477 174.363 -1.886 RESID 56 (T): CA 59.438 59.438 62.432 -2.994 RESID 56 (T): CB 70.636 70.636 69.205 1.431 RESID 56 (T): H 6.778 6.778 7.428 -0.650 RESID 57 (F): N 117.789 117.789 116.829 0.960 RESID 57 (F): HA 4.725 4.725 5.036 -0.311 RESID 57 (F): C 174.241 174.241 173.533 0.708 RESID 57 (F): CA 55.088 55.088 52.996 2.092 RESID 57 (F): CB 43.506 43.506 38.979 4.527 RESID 57 (F): H 8.469 8.469 6.867 1.602 RESID 58 (P): HA 5.613 5.613 4.541 1.072 RESID 58 (P): C 177.062 177.062 176.127 0.935 RESID 58 (P): CA 63.182 63.182 62.770 0.412 RESID 58 (P): CB 36.461 36.461 32.941 3.520 RESID 59 (Q): N 112.113 112.113 116.819 -4.706 RESID 59 (Q): HA 4.820 4.820 5.368 -0.548 RESID 59 (Q): C 175.655 175.655 175.901 -0.246 RESID 59 (Q): CA 55.168 55.168 53.742 1.427 RESID 59 (Q): CB 31.479 31.479 30.808 0.671 RESID 59 (Q): H 8.041 8.041 8.156 -0.115 RESID 60 (I): N 123.134 123.134 121.579 1.555 RESID 60 (I): HA 4.958 4.958 4.763 0.195 RESID 60 (I): C 174.350 174.350 174.382 -0.032 RESID 60 (I): CA 61.174 61.174 59.443 1.731 RESID 60 (I): CB 40.828 40.828 40.220 0.608 RESID 60 (I): H 8.940 8.940 7.772 1.168 RESID 61 (F): N 128.163 128.163 123.837 4.326 RESID 61 (F): HA 5.393 5.393 4.807 0.586 RESID 61 (F): C 174.659 174.659 174.850 -0.191 RESID 61 (F): CA 56.646 56.646 56.662 -0.016 RESID 61 (F): CB 41.735 41.735 43.662 -1.927 RESID 61 (F): H 9.645 9.645 8.949 0.696 RESID 62 (I): N 122.592 122.592 118.336 4.256 RESID 62 (I): HA 4.630 4.630 4.693 -0.063 RESID 62 (I): C 175.360 175.360 175.834 -0.474 RESID 62 (I): CA 61.008 61.008 60.077 0.931 RESID 62 (I): CB 39.569 39.569 39.201 0.368 RESID 62 (I): H 9.066 9.066 8.315 0.751 RESID 63 (G): N 116.263 116.263 118.110 -1.847 RESID 63 (G): C 175.630 175.630 174.925 0.705 RESID 63 (G): CA 47.253 47.253 46.500 0.753 RESID 63 (G): H 9.307 9.307 8.355 0.952 RESID 64 (S): N 122.053 122.053 118.789 3.264 RESID 64 (S): HA 4.566 4.566 4.730 -0.164 RESID 64 (S): C 173.891 173.891 173.444 0.447 RESID 64 (S): CA 59.071 59.071 58.193 0.878 RESID 64 (S): CB 63.895 63.895 63.972 -0.077 RESID 64 (S): H 9.236 9.236 8.626 0.610 RESID 65 (V): N 124.553 124.553 122.108 2.445 RESID 65 (V): HA 4.077 4.077 4.447 -0.370 RESID 65 (V): C 175.294 175.294 174.256 1.038 RESID 65 (V): CA 62.735 62.735 60.890 1.845 RESID 65 (V): CB 33.078 33.078 34.985 -1.907 RESID 65 (V): H 8.494 8.494 7.769 0.725 RESID 66 (H): N 102.561 102.561 124.296 -21.735 RESID 66 (H): HA 4.362 4.362 4.544 -0.182 RESID 66 (H): CA 54.613 54.613 55.567 -0.954 RESID 66 (H): CB 30.941 30.941 31.687 -0.746 RESID 66 (H): H 8.966 8.966 8.549 0.417 RESID 67 (V): N 130.151 130.151 124.619 5.532 RESID 67 (V): HA 3.430 3.430 4.374 -0.944 RESID 67 (V): C 174.677 174.677 174.479 0.198 RESID 67 (V): CA 64.029 64.029 59.915 4.114 RESID 67 (V): CB 32.426 32.426 35.886 -3.460 RESID 67 (V): H 8.214 8.214 7.307 0.907 RESID 68 (G): N 102.768 102.768 114.857 -12.089 RESID 68 (G): C 173.023 173.023 173.482 -0.459 RESID 68 (G): CA 43.780 43.780 47.431 -3.651 RESID 68 (G): H 6.436 6.436 8.717 -2.281 RESID 69 (G): N 110.061 110.061 105.294 4.767 RESID 69 (G): C 175.375 175.375 173.922 1.453 RESID 69 (G): CA 43.923 43.923 44.924 -1.001 RESID 69 (G): H 9.004 9.004 7.263 1.741 RESID 70 (S): N 113.592 113.592 117.121 -3.529 RESID 70 (S): HA 3.894 3.894 3.791 0.103 RESID 70 (S): CA 62.816 62.816 61.586 1.230 RESID 70 (S): H 8.088 8.088 8.617 -0.529 RESID 71 (D): HA 4.404 4.404 4.220 0.184 RESID 71 (D): C 179.115 179.115 178.083 1.032 RESID 71 (D): CA 57.610 57.610 57.282 0.327 RESID 71 (D): CB 39.325 39.325 40.458 -1.133 RESID 72 (D): N 119.325 119.325 119.487 -0.162 RESID 72 (D): HA 4.346 4.346 4.545 -0.199 RESID 72 (D): C 177.816 177.816 178.578 -0.762 RESID 72 (D): CA 57.213 57.213 56.742 0.471 RESID 72 (D): CB 41.409 41.409 41.321 0.088 RESID 72 (D): H 7.232 7.232 7.578 -0.346 RESID 73 (L): N 121.336 121.336 121.809 -0.473 RESID 73 (L): HA 3.773 3.773 3.810 -0.037 RESID 73 (L): C 177.957 177.957 178.556 -0.599 RESID 73 (L): CA 58.354 58.354 58.147 0.207 RESID 73 (L): CB 42.176 42.176 41.882 0.294 RESID 73 (L): H 7.789 7.789 8.319 -0.530 RESID 74 (Y): N 116.570 116.570 117.378 -0.808 RESID 74 (Y): HA 3.749 3.749 4.201 -0.452 RESID 74 (Y): C 178.275 178.275 177.742 0.533 RESID 74 (Y): CA 62.698 62.698 60.796 1.902 RESID 74 (Y): CB 37.511 37.511 37.788 -0.277 RESID 74 (Y): H 8.318 8.318 8.021 0.297 RESID 75 (A): N 122.593 122.593 122.941 -0.348 RESID 75 (A): HA 4.255 4.255 4.034 0.221 RESID 75 (A): C 180.162 180.162 179.454 0.708 RESID 75 (A): CA 55.603 55.603 54.906 0.697 RESID 75 (A): CB 17.629 17.629 18.315 -0.686 RESID 75 (A): H 8.082 8.082 7.480 0.602 RESID 76 (L): N 116.647 116.647 118.498 -1.851 RESID 76 (L): HA 4.055 4.055 3.841 0.214 RESID 76 (L): C 179.538 179.538 179.089 0.449 RESID 76 (L): CA 57.856 57.856 58.025 -0.169 RESID 76 (L): CB 42.677 42.677 41.388 1.289 RESID 76 (L): H 7.389 7.389 8.430 -1.041 RESID 77 (E): N 121.342 121.342 119.627 1.715 RESID 77 (E): HA 4.597 4.597 3.954 0.643 RESID 77 (E): C 179.674 179.674 179.023 0.651 RESID 77 (E): CA 58.031 58.031 59.587 -1.556 RESID 77 (E): CB 28.117 28.117 29.107 -0.990 RESID 77 (E): H 7.461 7.461 7.665 -0.204 RESID 78 (D): N 123.339 123.339 119.547 3.792 RESID 78 (D): HA 4.451 4.451 4.430 0.021 RESID 78 (D): C 178.412 178.412 178.470 -0.058 RESID 78 (D): CA 57.470 57.470 56.820 0.650 RESID 78 (D): CB 40.544 40.544 40.827 -0.283 RESID 78 (D): H 8.650 8.650 7.659 0.991 RESID 79 (E): N 115.360 115.360 117.400 -2.040 RESID 79 (E): HA 4.332 4.332 4.244 0.088 RESID 79 (E): C 176.861 176.861 177.694 -0.833 RESID 79 (E): CA 56.315 56.315 56.825 -0.510 RESID 79 (E): CB 30.701 30.701 30.133 0.568 RESID 79 (E): H 7.791 7.791 7.796 -0.005 RESID 80 (G): N 108.851 108.851 107.387 1.464 RESID 80 (G): C 176.085 176.085 173.835 2.250 RESID 80 (G): CA 46.241 46.241 45.070 1.171 RESID 80 (G): H 8.078 8.078 8.170 -0.092 RESID 81 (K): N 116.858 116.858 118.337 -1.479 RESID 81 (K): HA 4.445 4.445 4.660 -0.215 RESID 81 (K): C 176.789 176.789 176.224 0.565 RESID 81 (K): CA 56.568 56.568 55.044 1.524 RESID 81 (K): CB 36.004 36.004 33.620 2.384 RESID 81 (K): H 8.216 8.216 8.332 -0.116 RESID 82 (L): N 122.543 122.543 117.885 4.658 RESID 82 (L): HA 4.041 4.041 4.227 -0.186 RESID 82 (L): C 177.466 177.466 177.484 -0.018 RESID 82 (L): CA 57.497 57.497 57.888 -0.391 RESID 82 (L): CB 40.489 40.489 41.623 -1.134 RESID 82 (L): H 7.516 7.516 7.836 -0.320 RESID 83 (D): N 119.643 119.643 119.568 0.075 RESID 83 (D): HA 4.306 4.306 4.292 0.014 RESID 83 (D): C 178.744 178.744 177.837 0.907 RESID 83 (D): CA 58.738 58.738 57.312 1.426 RESID 83 (D): CB 39.954 39.954 40.322 -0.368 RESID 83 (D): H 8.662 8.662 8.718 -0.056 RESID 84 (S): N 113.208 113.208 113.642 -0.434 RESID 84 (S): HA 4.266 4.266 4.290 -0.024 RESID 84 (S): C 177.581 177.581 176.418 1.163 RESID 84 (S): CA 61.483 61.483 60.761 0.722 RESID 84 (S): CB 62.667 62.667 63.178 -0.511 RESID 84 (S): H 8.425 8.425 8.346 0.079 RESID 85 (L): N 126.393 126.393 123.727 2.666 RESID 85 (L): HA 4.355 4.355 4.263 0.092 RESID 85 (L): C 178.692 178.692 178.229 0.463 RESID 85 (L): CA 58.409 58.409 57.903 0.506 RESID 85 (L): CB 41.515 41.515 42.095 -0.580 RESID 85 (L): H 7.577 7.577 7.341 0.236 RESID 86 (L): N 117.833 117.833 113.095 4.738 RESID 86 (L): HA 3.883 3.883 4.413 -0.530 RESID 86 (L): C 177.470 177.470 177.725 -0.255 RESID 86 (L): CA 57.781 57.781 56.564 1.217 RESID 86 (L): CB 41.802 41.802 41.460 0.342 RESID 86 (L): H 8.406 8.406 8.168 0.238 RESID 87 (K): N 113.997 113.997 117.246 -3.249 RESID 87 (K): HA 4.389 4.389 4.283 0.106 RESID 87 (K): C 178.282 178.282 176.997 1.285 RESID 87 (K): CA 58.334 58.334 57.969 0.364 RESID 87 (K): CB 33.913 33.913 33.770 0.143 RESID 87 (K): H 7.548 7.548 7.646 -0.098 RESID 88 (T): N 106.050 106.050 109.144 -3.094 RESID 88 (T): HA 4.545 4.545 4.433 0.112 RESID 88 (T): C 176.566 176.566 173.158 3.408 RESID 88 (T): CA 62.396 62.396 62.277 0.119 RESID 88 (T): CB 72.438 72.438 71.302 1.136 RESID 88 (T): H 8.178 8.178 8.087 0.091 RESID 89 (G): N 112.811 112.811 111.005 1.806 RESID 89 (G): C 171.985 171.985 172.226 -0.241 RESID 89 (G): CA 46.816 46.816 45.105 1.712 RESID 89 (G): H 9.153 9.153 8.012 1.141 RESID 90 (K): N 117.650 117.650 123.447 -5.797 RESID 90 (K): HA 4.510 4.510 4.741 -0.231 RESID 90 (K): C 174.330 174.330 175.768 -1.438 RESID 90 (K): CA 54.609 54.609 54.486 0.123 RESID 90 (K): CB 35.701 35.701 35.002 0.700 RESID 90 (K): H 7.940 7.940 8.292 -0.352 RESID 91 (L): N 123.149 123.149 122.787 0.362 RESID 91 (L): HA 4.469 4.469 4.272 0.197 RESID 91 (L): C 175.848 175.848 177.495 -1.647 RESID 91 (L): CA 54.600 54.600 56.678 -2.078 RESID 91 (L): CB 43.011 43.011 41.999 1.012 RESID 91 (L): H 8.501 8.501 8.465 0.036 N HA C CA CB H RESID 4 (S): 1.811 -0.671 0.498 0.805 -2.139 -0.274 RESID 5 (M): -0.083 -0.108 1.585 1.026 -0.089 -0.191 RESID 6 (V): -1.766 -0.151 -0.498 0.485 0.165 -0.266 RESID 7 (D): 3.545 -0.196 0.710 1.994 -1.857 0.046 RESID 8 (V): 1.268 0.222 -0.921 -1.277 1.099 0.045 RESID 9 (I): 2.106 0.252 0.124 -0.631 -0.885 0.798 RESID 10 (I): 0.766 0.202 -0.853 -0.028 -0.622 -0.185 RESID 11 (Y): 1.056 0.942 2.113 -0.840 1.530 0.492 RESID 12 (T): -3.462 1.167 -0.222 -1.591 1.901 1.218 RESID 13 (R): -5.156 0.392 -2.195 -1.830 1.461 0.365 RESID 14 (P): ----- -0.191 1.629 -5.362 -2.123 ----- RESID 15 (G): 3.297 ----- 0.343 0.915 ----- 0.884 RESID 16 (C): 1.526 0.469 2.529 -4.289 4.477 -1.173 RESID 17 (P): ----- 0.217 2.126 1.910 0.191 ----- RESID 18 (Y): 3.021 -0.298 2.426 4.614 2.101 -0.360 RESID 19 (C): 4.098 -0.678 1.951 8.704 4.331 -0.077 RESID 20 (A): -3.130 -0.070 1.416 1.519 -0.851 -1.421 RESID 21 (R): 0.534 0.126 ----- -1.550 -0.198 0.054 RESID 22 (A): 3.777 0.290 -1.438 0.908 1.191 -0.657 RESID 23 (K): -0.608 -0.553 -0.225 3.356 -0.109 0.397 RESID 24 (A): -2.871 0.101 0.778 -0.104 -0.145 0.706 RESID 25 (L): 0.534 0.050 -0.713 -0.088 -1.255 -0.251 RESID 26 (L): -0.947 -0.202 -0.181 0.607 -0.465 0.209 RESID 27 (A): 1.420 0.008 3.926 1.810 -0.656 0.930 RESID 28 (R): 2.469 -0.076 0.956 1.208 -1.020 0.155 RESID 29 (K): -0.735 -0.237 0.622 -0.628 -1.075 0.036 RESID 30 (G): -0.853 ----- -0.872 -0.420 ----- 0.330 RESID 31 (A): 1.477 0.276 0.136 -0.902 -0.155 0.171 RESID 32 (E): 3.382 0.127 1.025 -0.164 -1.418 -0.121 RESID 33 (F): -1.109 -0.064 -0.181 -0.505 0.273 0.091 RESID 34 (N): 0.055 -0.059 -1.151 0.646 -1.534 0.439 RESID 35 (E): 2.360 0.498 -0.686 -1.374 0.038 0.007 RESID 36 (I): 8.573 0.016 0.868 0.025 0.129 1.178 RESID 37 (D): -3.164 0.516 1.330 -1.932 -1.459 -0.026 RESID 38 (A): 3.511 0.200 -1.145 0.451 -0.086 1.053 RESID 39 (S): -0.522 0.278 2.542 0.139 2.139 -0.164 RESID 40 (A): 3.875 -0.260 1.063 2.280 0.274 -0.746 RESID 41 (T): -7.492 0.168 0.208 -0.999 0.004 -0.456 RESID 42 (P): ----- -0.168 1.427 0.280 -0.380 ----- RESID 43 (E): -0.629 -0.079 0.930 1.725 -0.616 0.916 RESID 44 (L): 2.374 0.123 0.162 -0.727 0.606 0.095 RESID 45 (R): 3.903 0.066 0.611 1.296 1.305 -0.076 RESID 46 (A): -1.221 -0.014 0.391 0.270 -0.431 0.592 RESID 47 (E): 1.336 0.007 -0.492 0.649 0.456 0.049 RESID 48 (M): 1.314 -1.501 2.890 2.210 0.557 0.452 RESID 49 (Q): 3.326 0.294 0.703 -0.010 -0.122 0.514 RESID 50 (E): 2.935 -0.215 1.072 0.755 -0.242 0.972 RESID 51 (R): -1.772 -0.366 1.546 4.317 1.439 0.396 RESID 52 (S): -4.413 -0.433 -1.154 -0.290 3.079 0.570 RESID 53 (G): -3.022 ----- 0.244 0.845 ----- -0.388 RESID 54 (R): -1.483 0.074 -0.915 -0.761 3.420 -0.033 RESID 55 (N): -5.718 -0.221 0.128 -1.144 0.299 -0.433 RESID 56 (T): -5.208 0.196 -1.886 -2.994 1.431 -0.650 RESID 57 (F): 0.960 -0.311 0.708 2.092 4.527 1.602 RESID 58 (P): ----- 1.072 0.935 0.412 3.520 ----- RESID 59 (Q): -4.706 -0.548 -0.246 1.427 0.671 -0.115 RESID 60 (I): 1.555 0.195 -0.032 1.731 0.608 1.168 RESID 61 (F): 4.326 0.586 -0.191 -0.016 -1.927 0.696 RESID 62 (I): 4.256 -0.063 -0.474 0.931 0.368 0.751 RESID 63 (G): -1.847 ----- 0.705 0.753 ----- 0.952 RESID 64 (S): 3.264 -0.164 0.447 0.878 -0.077 0.610 RESID 65 (V): 2.445 -0.370 1.038 1.845 -1.907 0.725 RESID 66 (H): -21.735 -0.182 ----- -0.954 -0.746 0.417 RESID 67 (V): 5.532 -0.944 0.198 4.114 -3.460 0.907 RESID 68 (G): -12.089 ----- -0.459 -3.651 ----- -2.281 RESID 69 (G): 4.767 ----- 1.453 -1.001 ----- 1.741 RESID 70 (S): -3.529 0.103 ----- 1.230 ----- -0.529 RESID 71 (D): ----- 0.184 1.032 0.327 -1.133 ----- RESID 72 (D): -0.162 -0.199 -0.762 0.471 0.088 -0.346 RESID 73 (L): -0.473 -0.037 -0.599 0.207 0.294 -0.530 RESID 74 (Y): -0.808 -0.452 0.533 1.902 -0.277 0.297 RESID 75 (A): -0.348 0.221 0.708 0.697 -0.686 0.602 RESID 76 (L): -1.851 0.214 0.449 -0.169 1.289 -1.041 RESID 77 (E): 1.715 0.643 0.651 -1.556 -0.990 -0.204 RESID 78 (D): 3.792 0.021 -0.058 0.650 -0.283 0.991 RESID 79 (E): -2.040 0.088 -0.833 -0.510 0.568 -0.005 RESID 80 (G): 1.464 ----- 2.250 1.171 ----- -0.092 RESID 81 (K): -1.479 -0.215 0.565 1.524 2.384 -0.116 RESID 82 (L): 4.658 -0.186 -0.018 -0.391 -1.134 -0.320 RESID 83 (D): 0.075 0.014 0.907 1.426 -0.368 -0.056 RESID 84 (S): -0.434 -0.024 1.163 0.722 -0.511 0.079 RESID 85 (L): 2.666 0.092 0.463 0.506 -0.580 0.236 RESID 86 (L): 4.738 -0.530 -0.255 1.217 0.342 0.238 RESID 87 (K): -3.249 0.106 1.285 0.364 0.143 -0.098 RESID 88 (T): -3.094 0.112 3.408 0.119 1.136 0.091 RESID 89 (G): 1.806 ----- -0.241 1.712 ----- 1.141 RESID 90 (K): -5.797 -0.231 -1.438 0.123 0.700 -0.352 RESID 91 (L): 0.362 0.197 -1.647 -2.078 1.012 0.036 DATA CS_STAT_INFO N RMS: 4.058 ppm Count: 84 Average Difference: -0.006 +/- 4.082 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 97 Average Difference: -0.030 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 1.243 ppm Count: 86 Average Difference: -0.434 +/- 1.171 ppm DATA CS_STAT_INFO CA RMS: 1.877 ppm Count: 89 Average Difference: -0.386 +/- 1.847 ppm DATA CS_STAT_INFO CB RMS: 1.519 ppm Count: 79 Average Difference: -0.222 +/- 1.512 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 84 Average Difference: -0.156 +/- 0.655 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.312 110.312 106.506 3.806 RESID 3 (G): C 174.169 174.169 173.174 0.995 RESID 3 (G): CA 45.475 45.475 44.444 1.031 RESID 3 (G): H 8.679 8.679 8.218 0.461 RESID 4 (S): N 115.617 115.617 119.820 -4.203 RESID 4 (S): HA 4.499 4.499 4.857 -0.358 RESID 4 (S): C 174.408 174.408 173.392 1.016 RESID 4 (S): CA 58.541 58.541 57.929 0.612 RESID 4 (S): CB 63.920 63.920 62.945 0.975 RESID 4 (S): H 8.237 8.237 8.518 -0.281 RESID 5 (M): N 121.390 121.390 118.057 3.333 RESID 5 (M): HA 4.702 4.702 4.812 -0.110 RESID 5 (M): C 176.122 176.122 174.092 2.030 RESID 5 (M): CA 55.600 55.600 55.087 0.512 RESID 5 (M): CB 34.357 34.357 34.033 0.324 RESID 5 (M): H 8.309 8.309 7.962 0.347 RESID 6 (V): N 117.990 117.990 116.641 1.349 RESID 6 (V): HA 4.201 4.201 4.409 -0.208 RESID 6 (V): C 174.450 174.450 174.645 -0.195 RESID 6 (V): CA 61.418 61.418 61.251 0.167 RESID 6 (V): CB 32.585 32.585 32.904 -0.319 RESID 6 (V): H 8.175 8.175 8.630 -0.455 RESID 7 (D): N 121.785 121.785 117.845 3.940 RESID 7 (D): HA 4.568 4.568 5.036 -0.468 RESID 7 (D): C 175.866 175.866 174.947 0.919 RESID 7 (D): CA 55.168 55.168 53.354 1.814 RESID 7 (D): CB 41.599 41.599 44.129 -2.530 RESID 7 (D): H 8.332 8.332 8.323 0.009 RESID 8 (V): N 124.023 124.023 120.062 3.961 RESID 8 (V): HA 4.998 4.998 4.897 0.101 RESID 8 (V): C 174.859 174.859 176.142 -1.283 RESID 8 (V): CA 61.461 61.461 61.284 0.177 RESID 8 (V): CB 33.321 33.321 32.962 0.359 RESID 8 (V): H 8.658 8.658 8.594 0.064 RESID 9 (I): N 129.744 129.744 124.290 5.454 RESID 9 (I): HA 5.011 5.011 4.580 0.431 RESID 9 (I): C 174.323 174.323 174.138 0.185 RESID 9 (I): CA 59.697 59.697 60.527 -0.830 RESID 9 (I): CB 41.279 41.279 42.802 -1.523 RESID 9 (I): H 9.306 9.306 8.864 0.442 RESID 10 (I): N 123.657 123.657 121.735 1.922 RESID 10 (I): HA 5.399 5.399 5.267 0.132 RESID 10 (I): C 173.066 173.066 173.890 -0.824 RESID 10 (I): CA 58.489 58.489 58.775 -0.286 RESID 10 (I): CB 41.797 41.797 42.594 -0.797 RESID 10 (I): H 8.734 8.734 8.751 -0.017 RESID 11 (Y): N 128.973 128.973 128.342 0.631 RESID 11 (Y): HA 5.687 5.687 4.757 0.930 RESID 11 (Y): C 176.756 176.756 174.565 2.191 RESID 11 (Y): CA 57.408 57.408 57.987 -0.579 RESID 11 (Y): CB 40.284 40.284 38.668 1.616 RESID 11 (Y): H 9.292 9.292 8.664 0.628 RESID 12 (T): N 112.725 112.725 115.894 -3.169 RESID 12 (T): HA 5.732 5.732 4.540 1.192 RESID 12 (T): C 172.866 172.866 172.714 0.152 RESID 12 (T): CA 59.671 59.671 60.781 -1.110 RESID 12 (T): CB 72.735 72.735 70.594 2.141 RESID 12 (T): H 9.253 9.253 7.776 1.477 RESID 13 (R): N 116.857 116.857 122.371 -5.514 RESID 13 (R): HA 4.785 4.785 4.313 0.472 RESID 13 (R): C 173.407 173.407 175.537 -2.130 RESID 13 (R): CA 53.254 53.254 56.376 -3.122 RESID 13 (R): CB 31.597 31.597 30.112 1.485 RESID 13 (R): H 8.695 8.695 8.645 0.050 RESID 14 (P): HA 4.161 4.161 4.615 -0.454 RESID 14 (P): C 177.642 177.642 176.466 1.176 RESID 14 (P): CA 57.978 57.978 63.168 -5.190 RESID 14 (P): CB 30.197 30.197 32.680 -2.483 RESID 15 (G): N 108.958 108.958 105.897 3.061 RESID 15 (G): C 173.520 173.520 173.065 0.455 RESID 15 (G): CA 46.033 46.033 45.006 1.027 RESID 15 (G): H 8.534 8.534 7.891 0.643 RESID 16 (C): N 122.701 122.701 120.795 1.906 RESID 16 (C): HA 5.035 5.035 4.514 0.521 RESID 16 (C): C 175.994 175.994 173.478 2.516 RESID 16 (C): CA 55.218 55.218 59.820 -4.602 RESID 16 (C): CB 31.714 31.714 27.402 4.312 RESID 16 (C): H 7.476 7.476 8.397 -0.921 RESID 17 (P): HA 4.340 4.340 4.446 -0.106 RESID 17 (P): C 178.531 178.531 176.191 2.340 RESID 17 (P): CA 64.531 64.531 62.985 1.546 RESID 17 (P): CB 32.140 32.140 32.121 0.019 RESID 18 (Y): N 121.799 121.799 118.786 3.013 RESID 18 (Y): HA 4.422 4.422 4.543 -0.121 RESID 18 (Y): C 178.508 178.508 175.425 3.083 RESID 18 (Y): CA 61.076 61.076 58.568 2.508 RESID 18 (Y): CB 38.433 38.433 37.296 1.137 RESID 18 (Y): H 8.148 8.148 8.871 -0.723 RESID 19 (C): N 122.966 122.966 122.393 0.573 RESID 19 (C): HA 4.002 4.002 4.756 -0.754 RESID 19 (C): C 177.642 177.642 175.186 2.456 RESID 19 (C): CA 64.471 64.471 57.279 7.192 RESID 19 (C): CB 31.017 31.017 27.593 3.424 RESID 19 (C): H 7.833 7.833 8.193 -0.360 RESID 20 (A): N 121.738 121.738 124.532 -2.794 RESID 20 (A): HA 4.150 4.150 4.294 -0.144 RESID 20 (A): C 180.531 180.531 179.180 1.351 RESID 20 (A): CA 55.584 55.584 54.350 1.234 RESID 20 (A): CB 18.029 18.029 18.730 -0.701 RESID 20 (A): H 7.080 7.080 8.632 -1.552 RESID 21 (R): N 119.812 119.812 119.348 0.464 RESID 21 (R): HA 4.242 4.242 4.176 0.066 RESID 21 (R): CA 57.925 57.925 59.865 -1.940 RESID 21 (R): CB 29.868 29.868 30.066 -0.198 RESID 21 (R): H 8.039 8.039 8.534 -0.495 RESID 22 (A): N 124.459 124.459 120.971 3.488 RESID 22 (A): HA 4.140 4.140 4.019 0.121 RESID 22 (A): C 178.267 178.267 179.670 -1.403 RESID 22 (A): CA 55.671 55.671 54.968 0.703 RESID 22 (A): CB 19.225 19.225 18.134 1.091 RESID 22 (A): H 7.768 7.768 8.374 -0.606 RESID 23 (K): N 116.014 116.014 117.552 -1.538 RESID 23 (K): HA 3.301 3.301 3.627 -0.326 RESID 23 (K): C 177.995 177.995 178.457 -0.462 RESID 23 (K): CA 60.722 60.722 57.946 2.776 RESID 23 (K): CB 31.650 31.650 31.833 -0.183 RESID 23 (K): H 7.984 7.984 7.505 0.479 RESID 24 (A): N 120.042 120.042 122.605 -2.563 RESID 24 (A): HA 4.210 4.210 4.082 0.128 RESID 24 (A): C 180.610 180.610 180.140 0.470 RESID 24 (A): CA 54.865 54.865 54.823 0.042 RESID 24 (A): CB 17.936 17.936 18.098 -0.162 RESID 24 (A): H 8.040 8.040 7.761 0.279 RESID 25 (L): N 119.514 119.514 120.011 -0.497 RESID 25 (L): HA 4.152 4.152 3.991 0.161 RESID 25 (L): C 177.834 177.834 178.521 -0.687 RESID 25 (L): CA 57.688 57.688 57.711 -0.023 RESID 25 (L): CB 40.735 40.735 41.862 -1.127 RESID 25 (L): H 7.150 7.150 7.414 -0.264 RESID 26 (L): N 117.253 117.253 116.573 0.680 RESID 26 (L): HA 3.753 3.753 3.880 -0.127 RESID 26 (L): C 178.553 178.553 178.401 0.152 RESID 26 (L): CA 58.475 58.475 57.365 1.110 RESID 26 (L): CB 41.064 41.064 41.354 -0.290 RESID 26 (L): H 7.576 7.576 7.441 0.135 RESID 27 (A): N 119.606 119.606 118.001 1.605 RESID 27 (A): HA 4.341 4.341 4.313 0.028 RESID 27 (A): C 182.219 182.219 178.382 3.837 RESID 27 (A): CA 55.326 55.326 53.501 1.825 RESID 27 (A): CB 18.108 18.108 18.841 -0.733 RESID 27 (A): H 8.629 8.629 7.710 0.919 RESID 28 (R): N 121.081 121.081 118.728 2.353 RESID 28 (R): HA 4.165 4.165 4.234 -0.069 RESID 28 (R): C 178.659 178.659 177.458 1.201 RESID 28 (R): CA 59.181 59.181 57.644 1.537 RESID 28 (R): CB 29.920 29.920 30.875 -0.955 RESID 28 (R): H 7.992 7.992 7.776 0.216 RESID 29 (K): N 115.790 115.790 117.205 -1.415 RESID 29 (K): HA 4.234 4.234 4.450 -0.216 RESID 29 (K): C 176.666 176.666 176.527 0.139 RESID 29 (K): CA 54.945 54.945 55.660 -0.715 RESID 29 (K): CB 31.441 31.441 32.594 -1.153 RESID 29 (K): H 7.663 7.663 7.650 0.013 RESID 30 (G): N 107.767 107.767 108.617 -0.850 RESID 30 (G): C 174.014 174.014 174.785 -0.771 RESID 30 (G): CA 45.405 45.405 45.816 -0.411 RESID 30 (G): H 7.930 7.930 8.263 -0.333 RESID 31 (A): N 122.192 122.192 121.897 0.295 RESID 31 (A): HA 4.503 4.503 4.238 0.265 RESID 31 (A): C 176.691 176.691 177.012 -0.321 RESID 31 (A): CA 51.631 51.631 52.244 -0.613 RESID 31 (A): CB 19.938 19.938 20.111 -0.173 RESID 31 (A): H 7.844 7.844 7.672 0.172 RESID 32 (E): N 123.903 123.903 119.318 4.585 RESID 32 (E): HA 4.235 4.235 4.348 -0.113 RESID 32 (E): C 176.080 176.080 175.139 0.941 RESID 32 (E): CA 55.735 55.735 56.020 -0.285 RESID 32 (E): CB 29.777 29.777 31.107 -1.330 RESID 32 (E): H 8.337 8.337 8.586 -0.249 RESID 33 (F): N 116.634 116.634 113.656 2.978 RESID 33 (F): HA 5.232 5.232 5.161 0.071 RESID 33 (F): C 173.397 173.397 173.402 -0.005 RESID 33 (F): CA 55.221 55.221 56.602 -1.381 RESID 33 (F): CB 41.508 41.508 40.622 0.886 RESID 33 (F): H 7.640 7.640 7.585 0.055 RESID 34 (N): N 120.133 120.133 120.278 -0.145 RESID 34 (N): HA 4.971 4.971 4.932 0.039 RESID 34 (N): C 173.199 173.199 174.277 -1.078 RESID 34 (N): CA 52.180 52.180 51.965 0.214 RESID 34 (N): CB 39.840 39.840 41.151 -1.311 RESID 34 (N): H 8.921 8.921 8.440 0.481 RESID 35 (E): N 126.204 126.204 124.089 2.115 RESID 35 (E): HA 5.178 5.178 4.671 0.507 RESID 35 (E): C 175.185 175.185 175.786 -0.601 RESID 35 (E): CA 54.551 54.551 56.354 -1.803 RESID 35 (E): CB 31.437 31.437 31.172 0.266 RESID 35 (E): H 8.758 8.758 8.715 0.043 RESID 36 (I): N 130.012 130.012 122.378 7.634 RESID 36 (I): HA 4.161 4.161 4.097 0.064 RESID 36 (I): C 174.987 174.987 174.335 0.652 RESID 36 (I): CA 60.183 60.183 59.939 0.244 RESID 36 (I): CB 40.273 40.273 39.568 0.705 RESID 36 (I): H 9.080 9.080 7.876 1.204 RESID 37 (D): N 125.921 125.921 128.345 -2.424 RESID 37 (D): HA 5.002 5.002 4.577 0.425 RESID 37 (D): C 176.847 176.847 175.559 1.288 RESID 37 (D): CA 52.878 52.878 54.489 -1.611 RESID 37 (D): CB 39.290 39.290 40.409 -1.119 RESID 37 (D): H 8.515 8.515 8.488 0.027 RESID 38 (A): N 130.525 130.525 126.267 4.258 RESID 38 (A): HA 4.658 4.658 4.508 0.149 RESID 38 (A): C 175.507 175.507 177.728 -2.221 RESID 38 (A): CA 51.920 51.920 51.165 0.755 RESID 38 (A): CB 20.612 20.612 20.870 -0.258 RESID 38 (A): H 8.845 8.845 8.041 0.804 RESID 39 (S): N 111.653 111.653 112.801 -1.148 RESID 39 (S): HA 4.425 4.425 4.210 0.215 RESID 39 (S): C 176.988 176.988 174.334 2.654 RESID 39 (S): CA 59.504 59.504 59.054 0.450 RESID 39 (S): CB 64.768 64.768 62.864 1.904 RESID 39 (S): H 8.727 8.727 8.855 -0.128 RESID 40 (A): N 124.164 124.164 121.649 2.515 RESID 40 (A): HA 4.229 4.229 4.545 -0.316 RESID 40 (A): C 178.039 178.039 176.814 1.225 RESID 40 (A): CA 54.847 54.847 52.724 2.123 RESID 40 (A): CB 20.378 20.378 19.945 0.433 RESID 40 (A): H 7.543 7.543 8.338 -0.795 RESID 41 (T): N 106.060 106.060 112.881 -6.821 RESID 41 (T): HA 5.006 5.006 4.547 0.459 RESID 41 (T): C 173.200 173.200 172.365 0.835 RESID 41 (T): CA 57.856 57.856 60.162 -2.306 RESID 41 (T): CB 70.541 70.541 69.632 0.909 RESID 41 (T): H 7.162 7.162 7.672 -0.510 RESID 42 (P): HA 4.325 4.325 4.493 -0.168 RESID 42 (P): C 179.534 179.534 177.698 1.836 RESID 42 (P): CA 64.807 64.807 64.397 0.410 RESID 42 (P): CB 31.741 31.741 32.013 -0.272 RESID 43 (E): N 118.723 118.723 119.729 -1.006 RESID 43 (E): HA 4.108 4.108 4.136 -0.028 RESID 43 (E): C 179.692 179.692 178.291 1.401 RESID 43 (E): CA 60.721 60.721 59.325 1.397 RESID 43 (E): CB 28.551 28.551 29.752 -1.201 RESID 43 (E): H 9.124 9.124 8.129 0.995 RESID 44 (L): N 121.970 121.970 120.646 1.324 RESID 44 (L): HA 4.340 4.340 4.140 0.200 RESID 44 (L): C 178.924 178.924 179.190 -0.266 RESID 44 (L): CA 57.472 57.472 58.019 -0.547 RESID 44 (L): CB 42.432 42.432 41.542 0.890 RESID 44 (L): H 7.838 7.838 7.695 0.143 RESID 45 (R): N 122.130 122.130 119.536 2.594 RESID 45 (R): HA 4.093 4.093 3.942 0.151 RESID 45 (R): C 178.955 178.955 178.243 0.712 RESID 45 (R): CA 60.124 60.124 58.823 1.301 RESID 45 (R): CB 30.147 30.147 29.406 0.741 RESID 45 (R): H 7.762 7.762 7.883 -0.121 RESID 46 (A): N 121.165 121.165 120.046 1.119 RESID 46 (A): HA 4.136 4.136 4.118 0.018 RESID 46 (A): C 179.912 179.912 179.880 0.032 RESID 46 (A): CA 54.945 54.945 54.900 0.045 RESID 46 (A): CB 17.712 17.712 18.121 -0.409 RESID 46 (A): H 8.160 8.160 7.767 0.393 RESID 47 (E): N 120.906 120.906 119.221 1.685 RESID 47 (E): HA 4.053 4.053 4.162 -0.109 RESID 47 (E): C 178.039 178.039 179.354 -1.315 RESID 47 (E): CA 59.500 59.500 58.689 0.811 RESID 47 (E): CB 29.811 29.811 29.326 0.485 RESID 47 (E): H 7.918 7.918 7.673 0.245 RESID 48 (M): N 118.645 118.645 118.795 -0.150 RESID 48 (M): HA 2.897 2.897 4.220 -1.323 RESID 48 (M): C 180.282 180.282 178.572 1.710 RESID 48 (M): CA 59.540 59.540 57.426 2.114 RESID 48 (M): CB 33.502 33.502 31.567 1.935 RESID 48 (M): H 8.047 8.047 8.018 0.029 RESID 49 (Q): N 122.104 122.104 119.501 2.603 RESID 49 (Q): HA 4.339 4.339 4.099 0.240 RESID 49 (Q): C 178.780 178.780 177.546 1.234 RESID 49 (Q): CA 58.744 58.744 58.732 0.012 RESID 49 (Q): CB 28.238 28.238 28.459 -0.221 RESID 49 (Q): H 8.237 8.237 8.113 0.124 RESID 50 (E): N 121.947 121.947 119.247 2.700 RESID 50 (E): HA 3.969 3.969 4.074 -0.105 RESID 50 (E): C 178.863 178.863 177.868 0.995 RESID 50 (E): CA 59.131 59.131 58.749 0.382 RESID 50 (E): CB 29.719 29.719 29.754 -0.035 RESID 50 (E): H 8.659 8.659 7.920 0.739 RESID 51 (R): N 115.832 115.832 116.488 -0.656 RESID 51 (R): HA 4.060 4.060 4.415 -0.355 RESID 51 (R): C 177.748 177.748 176.931 0.817 RESID 51 (R): CA 58.480 58.480 55.800 2.680 RESID 51 (R): CB 31.158 31.158 31.003 0.155 RESID 51 (R): H 8.231 8.231 7.552 0.679 RESID 52 (S): N 109.790 109.790 115.255 -5.465 RESID 52 (S): HA 3.759 3.759 4.163 -0.404 RESID 52 (S): C 174.149 174.149 174.387 -0.238 RESID 52 (S): CA 58.883 58.883 58.500 0.383 RESID 52 (S): CB 66.744 66.744 62.589 4.155 RESID 52 (S): H 8.032 8.032 8.168 -0.136 RESID 53 (G): N 112.524 112.524 108.137 4.387 RESID 53 (G): C 173.690 173.690 174.202 -0.512 RESID 53 (G): CA 46.093 46.093 44.494 1.599 RESID 53 (G): H 8.239 8.239 8.405 -0.166 RESID 54 (R): N 119.453 119.453 118.968 0.485 RESID 54 (R): HA 4.653 4.653 4.118 0.535 RESID 54 (R): C 174.144 174.144 177.492 -3.348 RESID 54 (R): CA 54.660 54.660 56.370 -1.710 RESID 54 (R): CB 35.255 35.255 30.720 4.535 RESID 54 (R): H 8.309 8.309 8.287 0.022 RESID 55 (N): N 112.521 112.521 118.852 -6.331 RESID 55 (N): HA 4.693 4.693 4.650 0.043 RESID 55 (N): C 175.197 175.197 175.064 0.133 RESID 55 (N): CA 51.681 51.681 52.902 -1.221 RESID 55 (N): CB 39.468 39.468 37.659 1.809 RESID 55 (N): H 8.154 8.154 8.600 -0.446 RESID 56 (T): N 107.919 107.919 113.351 -5.432 RESID 56 (T): HA 4.356 4.356 4.211 0.145 RESID 56 (T): C 172.477 172.477 174.896 -2.419 RESID 56 (T): CA 59.438 59.438 60.768 -1.330 RESID 56 (T): CB 70.636 70.636 69.823 0.813 RESID 56 (T): H 6.778 6.778 7.466 -0.688 RESID 57 (F): N 117.789 117.789 117.624 0.165 RESID 57 (F): HA 4.725 4.725 4.632 0.093 RESID 57 (F): C 174.241 174.241 175.057 -0.816 RESID 57 (F): CA 55.088 55.088 55.060 0.028 RESID 57 (F): CB 43.506 43.506 37.667 5.839 RESID 57 (F): H 8.469 8.469 7.866 0.603 RESID 58 (P): HA 5.613 5.613 4.496 1.117 RESID 58 (P): C 177.062 177.062 175.982 1.080 RESID 58 (P): CA 63.182 63.182 62.694 0.488 RESID 58 (P): CB 36.461 36.461 33.020 3.441 RESID 59 (Q): N 112.113 112.113 117.327 -5.214 RESID 59 (Q): HA 4.820 4.820 4.664 0.156 RESID 59 (Q): C 175.655 175.655 175.882 -0.227 RESID 59 (Q): CA 55.168 55.168 54.769 0.399 RESID 59 (Q): CB 31.479 31.479 30.447 1.032 RESID 59 (Q): H 8.041 8.041 8.181 -0.140 RESID 60 (I): N 123.134 123.134 121.990 1.144 RESID 60 (I): HA 4.958 4.958 4.854 0.104 RESID 60 (I): C 174.350 174.350 174.589 -0.239 RESID 60 (I): CA 61.174 61.174 59.357 1.817 RESID 60 (I): CB 40.828 40.828 39.764 1.063 RESID 60 (I): H 8.940 8.940 7.883 1.057 RESID 61 (F): N 128.163 128.163 123.877 4.286 RESID 61 (F): HA 5.393 5.393 5.211 0.182 RESID 61 (F): C 174.659 174.659 174.876 -0.217 RESID 61 (F): CA 56.646 56.646 56.533 0.113 RESID 61 (F): CB 41.735 41.735 41.893 -0.158 RESID 61 (F): H 9.645 9.645 9.122 0.523 RESID 62 (I): N 122.592 122.592 118.384 4.208 RESID 62 (I): HA 4.630 4.630 4.833 -0.203 RESID 62 (I): C 175.360 175.360 176.716 -1.356 RESID 62 (I): CA 61.008 61.008 59.276 1.732 RESID 62 (I): CB 39.569 39.569 39.693 -0.124 RESID 62 (I): H 9.066 9.066 7.893 1.173 RESID 63 (G): N 116.263 116.263 117.507 -1.244 RESID 63 (G): C 175.630 175.630 174.536 1.094 RESID 63 (G): CA 47.253 47.253 45.981 1.272 RESID 63 (G): H 9.307 9.307 8.730 0.577 RESID 64 (S): N 122.053 122.053 111.730 10.323 RESID 64 (S): HA 4.566 4.566 4.178 0.388 RESID 64 (S): C 173.891 173.891 173.899 -0.008 RESID 64 (S): CA 59.071 59.071 59.155 -0.084 RESID 64 (S): CB 63.895 63.895 62.895 1.000 RESID 64 (S): H 9.236 9.236 8.486 0.750 RESID 65 (V): N 124.553 124.553 119.791 4.762 RESID 65 (V): HA 4.077 4.077 4.237 -0.160 RESID 65 (V): C 175.294 175.294 174.976 0.318 RESID 65 (V): CA 62.735 62.735 60.768 1.967 RESID 65 (V): CB 33.078 33.078 33.743 -0.665 RESID 65 (V): H 8.494 8.494 7.485 1.009 RESID 66 (H): N 102.561 102.561 124.334 -21.773 RESID 66 (H): HA 4.362 4.362 3.922 0.440 RESID 66 (H): CA 54.613 54.613 56.675 -2.062 RESID 66 (H): CB 30.941 30.941 30.282 0.659 RESID 66 (H): H 8.966 8.966 8.533 0.433 RESID 67 (V): N 130.151 130.151 124.602 5.549 RESID 67 (V): HA 3.430 3.430 4.248 -0.818 RESID 67 (V): C 174.677 174.677 175.866 -1.189 RESID 67 (V): CA 64.029 64.029 60.845 3.184 RESID 67 (V): CB 32.426 32.426 35.175 -2.749 RESID 67 (V): H 8.214 8.214 7.272 0.942 RESID 68 (G): N 102.768 102.768 113.216 -10.448 RESID 68 (G): C 173.023 173.023 174.585 -1.562 RESID 68 (G): CA 43.780 43.780 47.443 -3.663 RESID 68 (G): H 6.436 6.436 8.603 -2.167 RESID 69 (G): N 110.061 110.061 106.984 3.077 RESID 69 (G): C 175.375 175.375 174.146 1.229 RESID 69 (G): CA 43.923 43.923 44.775 -0.852 RESID 69 (G): H 9.004 9.004 7.457 1.547 RESID 70 (S): N 113.592 113.592 117.029 -3.437 RESID 70 (S): HA 3.894 3.894 3.922 -0.028 RESID 70 (S): CA 62.816 62.816 62.186 0.630 RESID 70 (S): H 8.088 8.088 8.265 -0.177 RESID 71 (D): HA 4.404 4.404 4.231 0.173 RESID 71 (D): C 179.115 179.115 177.770 1.345 RESID 71 (D): CA 57.610 57.610 56.739 0.871 RESID 71 (D): CB 39.325 39.325 39.828 -0.503 RESID 72 (D): N 119.325 119.325 120.720 -1.395 RESID 72 (D): HA 4.346 4.346 4.593 -0.247 RESID 72 (D): C 177.816 177.816 178.396 -0.580 RESID 72 (D): CA 57.213 57.213 55.991 1.222 RESID 72 (D): CB 41.409 41.409 40.945 0.464 RESID 72 (D): H 7.232 7.232 7.389 -0.157 RESID 73 (L): N 121.336 121.336 122.458 -1.122 RESID 73 (L): HA 3.773 3.773 3.798 -0.025 RESID 73 (L): C 177.957 177.957 178.342 -0.385 RESID 73 (L): CA 58.354 58.354 58.440 -0.086 RESID 73 (L): CB 42.176 42.176 41.924 0.252 RESID 73 (L): H 7.789 7.789 8.409 -0.620 RESID 74 (Y): N 116.570 116.570 117.276 -0.706 RESID 74 (Y): HA 3.749 3.749 4.153 -0.404 RESID 74 (Y): C 178.275 178.275 177.743 0.532 RESID 74 (Y): CA 62.698 62.698 61.466 1.232 RESID 74 (Y): CB 37.511 37.511 37.883 -0.372 RESID 74 (Y): H 8.318 8.318 8.441 -0.123 RESID 75 (A): N 122.593 122.593 122.616 -0.023 RESID 75 (A): HA 4.255 4.255 3.988 0.267 RESID 75 (A): C 180.162 180.162 179.509 0.653 RESID 75 (A): CA 55.603 55.603 55.064 0.539 RESID 75 (A): CB 17.629 17.629 18.101 -0.472 RESID 75 (A): H 8.082 8.082 7.588 0.494 RESID 76 (L): N 116.647 116.647 118.672 -2.025 RESID 76 (L): HA 4.055 4.055 3.898 0.157 RESID 76 (L): C 179.538 179.538 179.027 0.511 RESID 76 (L): CA 57.856 57.856 57.861 -0.005 RESID 76 (L): CB 42.677 42.677 41.390 1.287 RESID 76 (L): H 7.389 7.389 8.160 -0.771 RESID 77 (E): N 121.342 121.342 119.863 1.479 RESID 77 (E): HA 4.597 4.597 3.940 0.657 RESID 77 (E): C 179.674 179.674 179.068 0.606 RESID 77 (E): CA 58.031 58.031 59.599 -1.568 RESID 77 (E): CB 28.117 28.117 29.146 -1.029 RESID 77 (E): H 7.461 7.461 7.550 -0.089 RESID 78 (D): N 123.339 123.339 119.470 3.869 RESID 78 (D): HA 4.451 4.451 4.441 0.010 RESID 78 (D): C 178.412 178.412 178.482 -0.070 RESID 78 (D): CA 57.470 57.470 56.923 0.547 RESID 78 (D): CB 40.544 40.544 40.909 -0.365 RESID 78 (D): H 8.650 8.650 8.005 0.645 RESID 79 (E): N 115.360 115.360 117.536 -2.176 RESID 79 (E): HA 4.332 4.332 4.228 0.104 RESID 79 (E): C 176.861 176.861 177.732 -0.871 RESID 79 (E): CA 56.315 56.315 57.034 -0.719 RESID 79 (E): CB 30.701 30.701 30.227 0.474 RESID 79 (E): H 7.791 7.791 7.860 -0.069 RESID 80 (G): N 108.851 108.851 107.260 1.591 RESID 80 (G): C 176.085 176.085 174.222 1.863 RESID 80 (G): CA 46.241 46.241 44.912 1.329 RESID 80 (G): H 8.078 8.078 8.035 0.043 RESID 81 (K): N 116.858 116.858 118.600 -1.742 RESID 81 (K): HA 4.445 4.445 4.728 -0.283 RESID 81 (K): C 176.789 176.789 176.433 0.356 RESID 81 (K): CA 56.568 56.568 55.012 1.556 RESID 81 (K): CB 36.004 36.004 33.533 2.471 RESID 81 (K): H 8.216 8.216 8.401 -0.185 RESID 82 (L): N 122.543 122.543 118.697 3.846 RESID 82 (L): HA 4.041 4.041 4.052 -0.011 RESID 82 (L): C 177.466 177.466 177.673 -0.207 RESID 82 (L): CA 57.497 57.497 58.500 -1.003 RESID 82 (L): CB 40.489 40.489 41.291 -0.802 RESID 82 (L): H 7.516 7.516 7.981 -0.465 RESID 83 (D): N 119.643 119.643 120.309 -0.666 RESID 83 (D): HA 4.306 4.306 4.268 0.038 RESID 83 (D): C 178.744 178.744 178.299 0.445 RESID 83 (D): CA 58.738 58.738 57.591 1.147 RESID 83 (D): CB 39.954 39.954 40.085 -0.131 RESID 83 (D): H 8.662 8.662 8.769 -0.107 RESID 84 (S): N 113.208 113.208 114.752 -1.544 RESID 84 (S): HA 4.266 4.266 4.265 0.001 RESID 84 (S): C 177.581 177.581 176.399 1.182 RESID 84 (S): CA 61.483 61.483 60.661 0.822 RESID 84 (S): CB 62.667 62.667 63.025 -0.358 RESID 84 (S): H 8.425 8.425 8.166 0.259 RESID 85 (L): N 126.393 126.393 123.786 2.607 RESID 85 (L): HA 4.355 4.355 4.151 0.204 RESID 85 (L): C 178.692 178.692 178.211 0.481 RESID 85 (L): CA 58.409 58.409 58.001 0.408 RESID 85 (L): CB 41.515 41.515 42.181 -0.666 RESID 85 (L): H 7.577 7.577 7.319 0.258 RESID 86 (L): N 117.833 117.833 113.449 4.384 RESID 86 (L): HA 3.883 3.883 4.445 -0.562 RESID 86 (L): C 177.470 177.470 178.167 -0.697 RESID 86 (L): CA 57.781 57.781 56.815 0.966 RESID 86 (L): CB 41.802 41.802 41.501 0.301 RESID 86 (L): H 8.406 8.406 8.241 0.165 RESID 87 (K): N 113.997 113.997 117.536 -3.539 RESID 87 (K): HA 4.389 4.389 4.281 0.108 RESID 87 (K): C 178.282 178.282 177.456 0.826 RESID 87 (K): CA 58.334 58.334 57.984 0.350 RESID 87 (K): CB 33.913 33.913 33.447 0.466 RESID 87 (K): H 7.548 7.548 8.084 -0.536 RESID 88 (T): N 106.050 106.050 106.551 -0.501 RESID 88 (T): HA 4.545 4.545 4.457 0.088 RESID 88 (T): C 176.566 176.566 174.031 2.535 RESID 88 (T): CA 62.396 62.396 62.339 0.057 RESID 88 (T): CB 72.438 72.438 71.990 0.448 RESID 88 (T): H 8.178 8.178 7.984 0.194 RESID 89 (G): N 112.811 112.811 111.863 0.948 RESID 89 (G): C 171.985 171.985 172.789 -0.804 RESID 89 (G): CA 46.816 46.816 45.210 1.606 RESID 89 (G): H 9.153 9.153 8.127 1.026 RESID 90 (K): N 117.650 117.650 123.703 -6.053 RESID 90 (K): HA 4.510 4.510 4.648 -0.138 RESID 90 (K): C 174.330 174.330 176.106 -1.776 RESID 90 (K): CA 54.609 54.609 53.870 0.739 RESID 90 (K): CB 35.701 35.701 34.163 1.538 RESID 90 (K): H 7.940 7.940 8.142 -0.202 RESID 91 (L): N 123.149 123.149 125.355 -2.206 RESID 91 (L): HA 4.469 4.469 4.179 0.290 RESID 91 (L): C 175.848 175.848 177.233 -1.385 RESID 91 (L): CA 54.600 54.600 56.673 -2.074 RESID 91 (L): CB 43.011 43.011 41.702 1.309 RESID 91 (L): H 8.501 8.501 8.365 0.136 N HA C CA CB H RESID 4 (S): -4.203 -0.358 1.016 0.612 0.975 -0.281 RESID 5 (M): 3.333 -0.110 2.030 0.512 0.324 0.347 RESID 6 (V): 1.349 -0.208 -0.195 0.167 -0.319 -0.455 RESID 7 (D): 3.940 -0.468 0.919 1.814 -2.530 0.009 RESID 8 (V): 3.961 0.101 -1.283 0.177 0.359 0.064 RESID 9 (I): 5.454 0.431 0.185 -0.830 -1.523 0.442 RESID 10 (I): 1.922 0.132 -0.824 -0.286 -0.797 -0.017 RESID 11 (Y): 0.631 0.930 2.191 -0.579 1.616 0.628 RESID 12 (T): -3.169 1.192 0.152 -1.110 2.141 1.477 RESID 13 (R): -5.514 0.472 -2.130 -3.122 1.485 0.050 RESID 14 (P): ----- -0.454 1.176 -5.190 -2.483 ----- RESID 15 (G): 3.061 ----- 0.455 1.027 ----- 0.643 RESID 16 (C): 1.906 0.521 2.516 -4.602 4.312 -0.921 RESID 17 (P): ----- -0.106 2.340 1.546 0.019 ----- RESID 18 (Y): 3.013 -0.121 3.083 2.508 1.137 -0.723 RESID 19 (C): 0.573 -0.754 2.456 7.192 3.424 -0.360 RESID 20 (A): -2.794 -0.144 1.351 1.234 -0.701 -1.552 RESID 21 (R): 0.464 0.066 ----- -1.940 -0.198 -0.495 RESID 22 (A): 3.488 0.121 -1.403 0.703 1.091 -0.606 RESID 23 (K): -1.538 -0.326 -0.462 2.776 -0.183 0.479 RESID 24 (A): -2.563 0.128 0.470 0.042 -0.162 0.279 RESID 25 (L): -0.497 0.161 -0.687 -0.023 -1.127 -0.264 RESID 26 (L): 0.680 -0.127 0.152 1.110 -0.290 0.135 RESID 27 (A): 1.605 0.028 3.837 1.825 -0.733 0.919 RESID 28 (R): 2.353 -0.069 1.201 1.537 -0.955 0.216 RESID 29 (K): -1.415 -0.216 0.139 -0.715 -1.153 0.013 RESID 30 (G): -0.850 ----- -0.771 -0.411 ----- -0.333 RESID 31 (A): 0.295 0.265 -0.321 -0.613 -0.173 0.172 RESID 32 (E): 4.585 -0.113 0.941 -0.285 -1.330 -0.249 RESID 33 (F): 2.978 0.071 -0.005 -1.381 0.886 0.055 RESID 34 (N): -0.145 0.039 -1.078 0.214 -1.311 0.481 RESID 35 (E): 2.115 0.507 -0.601 -1.803 0.266 0.043 RESID 36 (I): 7.634 0.064 0.652 0.244 0.705 1.204 RESID 37 (D): -2.424 0.425 1.288 -1.611 -1.119 0.027 RESID 38 (A): 4.258 0.149 -2.221 0.755 -0.258 0.804 RESID 39 (S): -1.148 0.215 2.654 0.450 1.904 -0.128 RESID 40 (A): 2.515 -0.316 1.225 2.123 0.433 -0.795 RESID 41 (T): -6.821 0.459 0.835 -2.306 0.909 -0.510 RESID 42 (P): ----- -0.168 1.836 0.410 -0.272 ----- RESID 43 (E): -1.006 -0.028 1.401 1.397 -1.201 0.995 RESID 44 (L): 1.324 0.200 -0.266 -0.547 0.890 0.143 RESID 45 (R): 2.594 0.151 0.712 1.301 0.741 -0.121 RESID 46 (A): 1.119 0.018 0.032 0.045 -0.409 0.393 RESID 47 (E): 1.685 -0.109 -1.315 0.811 0.485 0.245 RESID 48 (M): -0.150 -1.323 1.710 2.114 1.935 0.029 RESID 49 (Q): 2.603 0.240 1.234 0.012 -0.221 0.124 RESID 50 (E): 2.700 -0.105 0.995 0.382 -0.035 0.739 RESID 51 (R): -0.656 -0.355 0.817 2.680 0.155 0.679 RESID 52 (S): -5.465 -0.404 -0.238 0.383 4.155 -0.136 RESID 53 (G): 4.387 ----- -0.512 1.599 ----- -0.166 RESID 54 (R): 0.485 0.535 -3.348 -1.710 4.535 0.022 RESID 55 (N): -6.331 0.043 0.133 -1.221 1.809 -0.446 RESID 56 (T): -5.432 0.145 -2.419 -1.330 0.813 -0.688 RESID 57 (F): 0.165 0.093 -0.816 0.028 5.839 0.603 RESID 58 (P): ----- 1.117 1.080 0.488 3.441 ----- RESID 59 (Q): -5.214 0.156 -0.227 0.399 1.032 -0.140 RESID 60 (I): 1.144 0.104 -0.239 1.817 1.063 1.057 RESID 61 (F): 4.286 0.182 -0.217 0.113 -0.158 0.523 RESID 62 (I): 4.208 -0.203 -1.356 1.732 -0.124 1.173 RESID 63 (G): -1.244 ----- 1.094 1.272 ----- 0.577 RESID 64 (S): 10.323 0.388 -0.008 -0.084 1.000 0.750 RESID 65 (V): 4.762 -0.160 0.318 1.967 -0.665 1.009 RESID 66 (H): -21.773 0.440 ----- -2.062 0.659 0.433 RESID 67 (V): 5.549 -0.818 -1.189 3.184 -2.749 0.942 RESID 68 (G): -10.448 ----- -1.562 -3.663 ----- -2.167 RESID 69 (G): 3.077 ----- 1.229 -0.852 ----- 1.547 RESID 70 (S): -3.437 -0.028 ----- 0.630 ----- -0.177 RESID 71 (D): ----- 0.173 1.345 0.871 -0.503 ----- RESID 72 (D): -1.395 -0.247 -0.580 1.222 0.464 -0.157 RESID 73 (L): -1.122 -0.025 -0.385 -0.086 0.252 -0.620 RESID 74 (Y): -0.706 -0.404 0.532 1.232 -0.372 -0.123 RESID 75 (A): -0.023 0.267 0.653 0.539 -0.472 0.494 RESID 76 (L): -2.025 0.157 0.511 -0.005 1.287 -0.771 RESID 77 (E): 1.479 0.657 0.606 -1.568 -1.029 -0.089 RESID 78 (D): 3.869 0.010 -0.070 0.547 -0.365 0.645 RESID 79 (E): -2.176 0.104 -0.871 -0.719 0.474 -0.069 RESID 80 (G): 1.591 ----- 1.863 1.329 ----- 0.043 RESID 81 (K): -1.742 -0.283 0.356 1.556 2.471 -0.185 RESID 82 (L): 3.846 -0.011 -0.207 -1.003 -0.802 -0.465 RESID 83 (D): -0.666 0.038 0.445 1.147 -0.131 -0.107 RESID 84 (S): -1.544 0.001 1.182 0.822 -0.358 0.259 RESID 85 (L): 2.607 0.204 0.481 0.408 -0.666 0.258 RESID 86 (L): 4.384 -0.562 -0.697 0.966 0.301 0.165 RESID 87 (K): -3.539 0.108 0.826 0.350 0.466 -0.536 RESID 88 (T): -0.501 0.088 2.535 0.057 0.448 0.194 RESID 89 (G): 0.948 ----- -0.804 1.606 ----- 1.026 RESID 90 (K): -6.053 -0.138 -1.776 0.739 1.538 -0.202 RESID 91 (L): -2.206 0.290 -1.385 -2.074 1.309 0.136 DATA CS_STAT_INFO N RMS: 4.221 ppm Count: 84 Average Difference: -0.204 +/- 4.241 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 97 Average Difference: -0.068 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.333 ppm Count: 86 Average Difference: -0.299 +/- 1.306 ppm DATA CS_STAT_INFO CA RMS: 1.698 ppm Count: 89 Average Difference: -0.247 +/- 1.689 ppm DATA CS_STAT_INFO CB RMS: 1.579 ppm Count: 79 Average Difference: -0.401 +/- 1.537 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 84 Average Difference: -0.108 +/- 0.620 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.312 110.312 107.794 2.518 RESID 3 (G): C 174.169 174.169 174.090 0.079 RESID 3 (G): CA 45.475 45.475 44.737 0.738 RESID 3 (G): H 8.679 8.679 8.571 0.108 RESID 4 (S): N 115.617 115.617 119.240 -3.623 RESID 4 (S): HA 4.499 4.499 4.452 0.047 RESID 4 (S): C 174.408 174.408 174.514 -0.106 RESID 4 (S): CA 58.541 58.541 58.087 0.454 RESID 4 (S): CB 63.920 63.920 63.589 0.331 RESID 4 (S): H 8.237 8.237 8.346 -0.109 RESID 5 (M): N 121.390 121.390 119.710 1.680 RESID 5 (M): HA 4.702 4.702 4.498 0.204 RESID 5 (M): C 176.122 176.122 176.714 -0.592 RESID 5 (M): CA 55.600 55.600 54.453 1.147 RESID 5 (M): CB 34.357 34.357 32.895 1.462 RESID 5 (M): H 8.309 8.309 7.413 0.896 RESID 6 (V): N 117.990 117.990 117.638 0.352 RESID 6 (V): HA 4.201 4.201 4.092 0.109 RESID 6 (V): C 174.450 174.450 175.082 -0.632 RESID 6 (V): CA 61.418 61.418 62.289 -0.872 RESID 6 (V): CB 32.585 32.585 32.437 0.148 RESID 6 (V): H 8.175 8.175 8.634 -0.459 RESID 7 (D): N 121.785 121.785 118.895 2.890 RESID 7 (D): HA 4.568 4.568 4.882 -0.314 RESID 7 (D): C 175.866 175.866 175.093 0.773 RESID 7 (D): CA 55.168 55.168 53.235 1.933 RESID 7 (D): CB 41.599 41.599 44.044 -2.445 RESID 7 (D): H 8.332 8.332 8.405 -0.073 RESID 8 (V): N 124.023 124.023 122.110 1.913 RESID 8 (V): HA 4.998 4.998 4.743 0.255 RESID 8 (V): C 174.859 174.859 176.140 -1.281 RESID 8 (V): CA 61.461 61.461 62.573 -1.112 RESID 8 (V): CB 33.321 33.321 32.576 0.745 RESID 8 (V): H 8.658 8.658 8.618 0.040 RESID 9 (I): N 129.744 129.744 126.686 3.058 RESID 9 (I): HA 5.011 5.011 4.516 0.495 RESID 9 (I): C 174.323 174.323 174.186 0.137 RESID 9 (I): CA 59.697 59.697 60.522 -0.825 RESID 9 (I): CB 41.279 41.279 42.872 -1.593 RESID 9 (I): H 9.306 9.306 8.505 0.801 RESID 10 (I): N 123.657 123.657 121.676 1.981 RESID 10 (I): HA 5.399 5.399 5.319 0.080 RESID 10 (I): C 173.066 173.066 173.854 -0.788 RESID 10 (I): CA 58.489 58.489 58.931 -0.442 RESID 10 (I): CB 41.797 41.797 42.817 -1.020 RESID 10 (I): H 8.734 8.734 8.833 -0.099 RESID 11 (Y): N 128.973 128.973 127.694 1.279 RESID 11 (Y): HA 5.687 5.687 4.657 1.030 RESID 11 (Y): C 176.756 176.756 174.418 2.338 RESID 11 (Y): CA 57.408 57.408 58.827 -1.419 RESID 11 (Y): CB 40.284 40.284 38.669 1.615 RESID 11 (Y): H 9.292 9.292 9.000 0.292 RESID 12 (T): N 112.725 112.725 117.507 -4.782 RESID 12 (T): HA 5.732 5.732 4.485 1.247 RESID 12 (T): C 172.866 172.866 172.809 0.057 RESID 12 (T): CA 59.671 59.671 61.402 -1.731 RESID 12 (T): CB 72.735 72.735 70.690 2.045 RESID 12 (T): H 9.253 9.253 8.139 1.114 RESID 13 (R): N 116.857 116.857 122.151 -5.294 RESID 13 (R): HA 4.785 4.785 4.476 0.309 RESID 13 (R): C 173.407 173.407 175.298 -1.891 RESID 13 (R): CA 53.254 53.254 54.928 -1.674 RESID 13 (R): CB 31.597 31.597 30.237 1.360 RESID 13 (R): H 8.695 8.695 8.359 0.336 RESID 14 (P): HA 4.161 4.161 4.298 -0.137 RESID 14 (P): C 177.642 177.642 177.010 0.632 RESID 14 (P): CA 57.978 57.978 62.763 -4.785 RESID 14 (P): CB 30.197 30.197 30.296 -0.099 RESID 15 (G): N 108.958 108.958 115.035 -6.077 RESID 15 (G): C 173.520 173.520 173.914 -0.394 RESID 15 (G): CA 46.033 46.033 45.533 0.500 RESID 15 (G): H 8.534 8.534 8.616 -0.082 RESID 16 (C): N 122.701 122.701 120.861 1.840 RESID 16 (C): HA 5.035 5.035 4.390 0.645 RESID 16 (C): C 175.994 175.994 173.622 2.372 RESID 16 (C): CA 55.218 55.218 58.840 -3.622 RESID 16 (C): CB 31.714 31.714 26.678 5.036 RESID 16 (C): H 7.476 7.476 8.550 -1.074 RESID 17 (P): HA 4.340 4.340 4.126 0.214 RESID 17 (P): C 178.531 178.531 176.332 2.199 RESID 17 (P): CA 64.531 64.531 62.606 1.925 RESID 17 (P): CB 32.140 32.140 32.093 0.047 RESID 18 (Y): N 121.799 121.799 118.034 3.765 RESID 18 (Y): HA 4.422 4.422 4.657 -0.235 RESID 18 (Y): C 178.508 178.508 175.205 3.303 RESID 18 (Y): CA 61.076 61.076 57.704 3.372 RESID 18 (Y): CB 38.433 38.433 36.416 2.017 RESID 18 (Y): H 8.148 8.148 8.567 -0.419 RESID 19 (C): N 122.966 122.966 120.160 2.806 RESID 19 (C): HA 4.002 4.002 4.626 -0.624 RESID 19 (C): C 177.642 177.642 175.522 2.120 RESID 19 (C): CA 64.471 64.471 57.599 6.872 RESID 19 (C): CB 31.017 31.017 27.525 3.492 RESID 19 (C): H 7.833 7.833 7.956 -0.123 RESID 20 (A): N 121.738 121.738 123.156 -1.418 RESID 20 (A): HA 4.150 4.150 4.312 -0.162 RESID 20 (A): C 180.531 180.531 179.172 1.359 RESID 20 (A): CA 55.584 55.584 54.186 1.398 RESID 20 (A): CB 18.029 18.029 18.948 -0.919 RESID 20 (A): H 7.080 7.080 8.428 -1.348 RESID 21 (R): N 119.812 119.812 119.490 0.322 RESID 21 (R): HA 4.242 4.242 4.142 0.100 RESID 21 (R): CA 57.925 57.925 59.431 -1.506 RESID 21 (R): CB 29.868 29.868 30.138 -0.270 RESID 21 (R): H 8.039 8.039 8.348 -0.309 RESID 22 (A): N 124.459 124.459 120.289 4.170 RESID 22 (A): HA 4.140 4.140 4.118 0.022 RESID 22 (A): C 178.267 178.267 179.416 -1.149 RESID 22 (A): CA 55.671 55.671 55.272 0.400 RESID 22 (A): CB 19.225 19.225 18.282 0.943 RESID 22 (A): H 7.768 7.768 8.584 -0.816 RESID 23 (K): N 116.014 116.014 117.350 -1.336 RESID 23 (K): HA 3.301 3.301 3.572 -0.271 RESID 23 (K): C 177.995 177.995 178.440 -0.445 RESID 23 (K): CA 60.722 60.722 57.816 2.906 RESID 23 (K): CB 31.650 31.650 31.725 -0.075 RESID 23 (K): H 7.984 7.984 7.582 0.402 RESID 24 (A): N 120.042 120.042 122.576 -2.534 RESID 24 (A): HA 4.210 4.210 4.071 0.139 RESID 24 (A): C 180.610 180.610 179.820 0.790 RESID 24 (A): CA 54.865 54.865 54.928 -0.063 RESID 24 (A): CB 17.936 17.936 18.113 -0.177 RESID 24 (A): H 8.040 8.040 7.429 0.611 RESID 25 (L): N 119.514 119.514 119.294 0.220 RESID 25 (L): HA 4.152 4.152 3.898 0.254 RESID 25 (L): C 177.834 177.834 178.579 -0.745 RESID 25 (L): CA 57.688 57.688 57.734 -0.046 RESID 25 (L): CB 40.735 40.735 41.593 -0.858 RESID 25 (L): H 7.150 7.150 7.543 -0.393 RESID 26 (L): N 117.253 117.253 116.604 0.649 RESID 26 (L): HA 3.753 3.753 3.863 -0.110 RESID 26 (L): C 178.553 178.553 178.206 0.347 RESID 26 (L): CA 58.475 58.475 57.488 0.987 RESID 26 (L): CB 41.064 41.064 41.361 -0.297 RESID 26 (L): H 7.576 7.576 7.602 -0.026 RESID 27 (A): N 119.606 119.606 118.486 1.120 RESID 27 (A): HA 4.341 4.341 4.345 -0.004 RESID 27 (A): C 182.219 182.219 179.131 3.088 RESID 27 (A): CA 55.326 55.326 53.798 1.528 RESID 27 (A): CB 18.108 18.108 18.625 -0.517 RESID 27 (A): H 8.629 8.629 7.566 1.063 RESID 28 (R): N 121.081 121.081 119.686 1.395 RESID 28 (R): HA 4.165 4.165 4.224 -0.059 RESID 28 (R): C 178.659 178.659 177.668 0.991 RESID 28 (R): CA 59.181 59.181 58.236 0.945 RESID 28 (R): CB 29.920 29.920 30.791 -0.871 RESID 28 (R): H 7.992 7.992 7.859 0.133 RESID 29 (K): N 115.790 115.790 116.399 -0.609 RESID 29 (K): HA 4.234 4.234 4.451 -0.217 RESID 29 (K): C 176.666 176.666 176.280 0.386 RESID 29 (K): CA 54.945 54.945 55.640 -0.695 RESID 29 (K): CB 31.441 31.441 32.322 -0.881 RESID 29 (K): H 7.663 7.663 7.630 0.033 RESID 30 (G): N 107.767 107.767 108.845 -1.078 RESID 30 (G): C 174.014 174.014 174.947 -0.933 RESID 30 (G): CA 45.405 45.405 45.777 -0.372 RESID 30 (G): H 7.930 7.930 7.475 0.455 RESID 31 (A): N 122.192 122.192 121.205 0.987 RESID 31 (A): HA 4.503 4.503 4.319 0.184 RESID 31 (A): C 176.691 176.691 176.616 0.075 RESID 31 (A): CA 51.631 51.631 52.099 -0.468 RESID 31 (A): CB 19.938 19.938 20.306 -0.368 RESID 31 (A): H 7.844 7.844 7.732 0.112 RESID 32 (E): N 123.903 123.903 121.211 2.692 RESID 32 (E): HA 4.235 4.235 4.270 -0.035 RESID 32 (E): C 176.080 176.080 175.308 0.772 RESID 32 (E): CA 55.735 55.735 55.837 -0.102 RESID 32 (E): CB 29.777 29.777 31.294 -1.517 RESID 32 (E): H 8.337 8.337 8.423 -0.086 RESID 33 (F): N 116.634 116.634 118.101 -1.467 RESID 33 (F): HA 5.232 5.232 5.169 0.063 RESID 33 (F): C 173.397 173.397 173.465 -0.068 RESID 33 (F): CA 55.221 55.221 55.949 -0.728 RESID 33 (F): CB 41.508 41.508 40.796 0.712 RESID 33 (F): H 7.640 7.640 7.560 0.080 RESID 34 (N): N 120.133 120.133 120.252 -0.119 RESID 34 (N): HA 4.971 4.971 4.964 0.007 RESID 34 (N): C 173.199 173.199 174.316 -1.117 RESID 34 (N): CA 52.180 52.180 51.644 0.536 RESID 34 (N): CB 39.840 39.840 41.287 -1.447 RESID 34 (N): H 8.921 8.921 8.481 0.440 RESID 35 (E): N 126.204 126.204 123.772 2.432 RESID 35 (E): HA 5.178 5.178 4.893 0.285 RESID 35 (E): C 175.185 175.185 175.920 -0.735 RESID 35 (E): CA 54.551 54.551 56.272 -1.721 RESID 35 (E): CB 31.437 31.437 31.303 0.134 RESID 35 (E): H 8.758 8.758 8.692 0.066 RESID 36 (I): N 130.012 130.012 121.178 8.834 RESID 36 (I): HA 4.161 4.161 4.200 -0.039 RESID 36 (I): C 174.987 174.987 174.438 0.549 RESID 36 (I): CA 60.183 60.183 60.097 0.086 RESID 36 (I): CB 40.273 40.273 41.016 -0.743 RESID 36 (I): H 9.080 9.080 7.883 1.197 RESID 37 (D): N 125.921 125.921 128.477 -2.556 RESID 37 (D): HA 5.002 5.002 4.768 0.234 RESID 37 (D): C 176.847 176.847 175.406 1.441 RESID 37 (D): CA 52.878 52.878 53.674 -0.796 RESID 37 (D): CB 39.290 39.290 40.148 -0.858 RESID 37 (D): H 8.515 8.515 8.600 -0.085 RESID 38 (A): N 130.525 130.525 125.609 4.916 RESID 38 (A): HA 4.658 4.658 4.551 0.107 RESID 38 (A): C 175.507 175.507 177.417 -1.910 RESID 38 (A): CA 51.920 51.920 51.268 0.652 RESID 38 (A): CB 20.612 20.612 20.947 -0.335 RESID 38 (A): H 8.845 8.845 8.040 0.805 RESID 39 (S): N 111.653 111.653 110.647 1.006 RESID 39 (S): HA 4.425 4.425 4.091 0.334 RESID 39 (S): C 176.988 176.988 174.034 2.954 RESID 39 (S): CA 59.504 59.504 59.374 0.130 RESID 39 (S): CB 64.768 64.768 61.702 3.066 RESID 39 (S): H 8.727 8.727 9.097 -0.370 RESID 40 (A): N 124.164 124.164 121.282 2.882 RESID 40 (A): HA 4.229 4.229 4.542 -0.313 RESID 40 (A): C 178.039 178.039 176.889 1.150 RESID 40 (A): CA 54.847 54.847 52.734 2.112 RESID 40 (A): CB 20.378 20.378 20.345 0.033 RESID 40 (A): H 7.543 7.543 8.329 -0.786 RESID 41 (T): N 106.060 106.060 112.353 -6.293 RESID 41 (T): HA 5.006 5.006 4.804 0.202 RESID 41 (T): C 173.200 173.200 172.725 0.475 RESID 41 (T): CA 57.856 57.856 59.036 -1.180 RESID 41 (T): CB 70.541 70.541 70.222 0.319 RESID 41 (T): H 7.162 7.162 7.475 -0.313 RESID 42 (P): HA 4.325 4.325 4.467 -0.142 RESID 42 (P): C 179.534 179.534 178.135 1.399 RESID 42 (P): CA 64.807 64.807 64.320 0.487 RESID 42 (P): CB 31.741 31.741 32.048 -0.307 RESID 43 (E): N 118.723 118.723 119.992 -1.269 RESID 43 (E): HA 4.108 4.108 4.085 0.023 RESID 43 (E): C 179.692 179.692 178.857 0.835 RESID 43 (E): CA 60.721 60.721 59.396 1.325 RESID 43 (E): CB 28.551 28.551 29.540 -0.989 RESID 43 (E): H 9.124 9.124 8.493 0.631 RESID 44 (L): N 121.970 121.970 118.964 3.006 RESID 44 (L): HA 4.340 4.340 4.553 -0.213 RESID 44 (L): C 178.924 178.924 178.779 0.145 RESID 44 (L): CA 57.472 57.472 56.013 1.459 RESID 44 (L): CB 42.432 42.432 41.235 1.197 RESID 44 (L): H 7.838 7.838 7.480 0.358 RESID 45 (R): N 122.130 122.130 120.581 1.549 RESID 45 (R): HA 4.093 4.093 3.953 0.141 RESID 45 (R): C 178.955 178.955 178.355 0.600 RESID 45 (R): CA 60.124 60.124 59.415 0.709 RESID 45 (R): CB 30.147 30.147 30.076 0.071 RESID 45 (R): H 7.762 7.762 7.826 -0.064 RESID 46 (A): N 121.165 121.165 121.104 0.061 RESID 46 (A): HA 4.136 4.136 4.126 0.010 RESID 46 (A): C 179.912 179.912 179.748 0.164 RESID 46 (A): CA 54.945 54.945 54.976 -0.031 RESID 46 (A): CB 17.712 17.712 17.985 -0.273 RESID 46 (A): H 8.160 8.160 7.804 0.356 RESID 47 (E): N 120.906 120.906 118.823 2.083 RESID 47 (E): HA 4.053 4.053 4.072 -0.019 RESID 47 (E): C 178.039 178.039 179.223 -1.184 RESID 47 (E): CA 59.500 59.500 59.169 0.331 RESID 47 (E): CB 29.811 29.811 29.620 0.191 RESID 47 (E): H 7.918 7.918 7.781 0.137 RESID 48 (M): N 118.645 118.645 117.182 1.463 RESID 48 (M): HA 2.897 2.897 4.186 -1.289 RESID 48 (M): C 180.282 180.282 177.857 2.425 RESID 48 (M): CA 59.540 59.540 58.771 0.769 RESID 48 (M): CB 33.502 33.502 32.655 0.847 RESID 48 (M): H 8.047 8.047 8.080 -0.033 RESID 49 (Q): N 122.104 122.104 118.564 3.540 RESID 49 (Q): HA 4.339 4.339 4.110 0.229 RESID 49 (Q): C 178.780 178.780 177.502 1.278 RESID 49 (Q): CA 58.744 58.744 58.568 0.176 RESID 49 (Q): CB 28.238 28.238 28.448 -0.210 RESID 49 (Q): H 8.237 8.237 7.889 0.348 RESID 50 (E): N 121.947 121.947 118.987 2.960 RESID 50 (E): HA 3.969 3.969 4.254 -0.285 RESID 50 (E): C 178.863 178.863 178.314 0.549 RESID 50 (E): CA 59.131 59.131 58.056 1.075 RESID 50 (E): CB 29.719 29.719 29.972 -0.253 RESID 50 (E): H 8.659 8.659 7.670 0.989 RESID 51 (R): N 115.832 115.832 118.417 -2.585 RESID 51 (R): HA 4.060 4.060 4.417 -0.357 RESID 51 (R): C 177.748 177.748 176.062 1.686 RESID 51 (R): CA 58.480 58.480 54.665 3.815 RESID 51 (R): CB 31.158 31.158 29.871 1.287 RESID 51 (R): H 8.231 8.231 7.566 0.665 RESID 52 (S): N 109.790 109.790 115.214 -5.424 RESID 52 (S): HA 3.759 3.759 4.241 -0.482 RESID 52 (S): C 174.149 174.149 174.838 -0.689 RESID 52 (S): CA 58.883 58.883 59.614 -0.731 RESID 52 (S): CB 66.744 66.744 63.169 3.575 RESID 52 (S): H 8.032 8.032 7.408 0.624 RESID 53 (G): N 112.524 112.524 114.523 -1.999 RESID 53 (G): C 173.690 173.690 173.947 -0.257 RESID 53 (G): CA 46.093 46.093 44.949 1.144 RESID 53 (G): H 8.239 8.239 8.276 -0.037 RESID 54 (R): N 119.453 119.453 122.058 -2.605 RESID 54 (R): HA 4.653 4.653 4.542 0.111 RESID 54 (R): C 174.144 174.144 175.040 -0.896 RESID 54 (R): CA 54.660 54.660 55.286 -0.626 RESID 54 (R): CB 35.255 35.255 31.790 3.465 RESID 54 (R): H 8.309 8.309 8.289 0.020 RESID 55 (N): N 112.521 112.521 120.029 -7.508 RESID 55 (N): HA 4.693 4.693 5.020 -0.327 RESID 55 (N): C 175.197 175.197 175.259 -0.062 RESID 55 (N): CA 51.681 51.681 52.805 -1.124 RESID 55 (N): CB 39.468 39.468 39.392 0.076 RESID 55 (N): H 8.154 8.154 8.524 -0.370 RESID 56 (T): N 107.919 107.919 113.295 -5.376 RESID 56 (T): HA 4.356 4.356 4.098 0.258 RESID 56 (T): C 172.477 172.477 174.304 -1.827 RESID 56 (T): CA 59.438 59.438 63.176 -3.738 RESID 56 (T): CB 70.636 70.636 69.073 1.563 RESID 56 (T): H 6.778 6.778 7.500 -0.722 RESID 57 (F): N 117.789 117.789 117.921 -0.132 RESID 57 (F): HA 4.725 4.725 5.149 -0.424 RESID 57 (F): C 174.241 174.241 173.476 0.765 RESID 57 (F): CA 55.088 55.088 52.522 2.566 RESID 57 (F): CB 43.506 43.506 38.140 5.366 RESID 57 (F): H 8.469 8.469 6.692 1.777 RESID 58 (P): HA 5.613 5.613 4.570 1.043 RESID 58 (P): C 177.062 177.062 176.128 0.934 RESID 58 (P): CA 63.182 63.182 62.740 0.442 RESID 58 (P): CB 36.461 36.461 33.147 3.314 RESID 59 (Q): N 112.113 112.113 117.323 -5.210 RESID 59 (Q): HA 4.820 4.820 4.752 0.068 RESID 59 (Q): C 175.655 175.655 175.472 0.183 RESID 59 (Q): CA 55.168 55.168 54.288 0.880 RESID 59 (Q): CB 31.479 31.479 30.494 0.985 RESID 59 (Q): H 8.041 8.041 8.174 -0.133 RESID 60 (I): N 123.134 123.134 122.860 0.274 RESID 60 (I): HA 4.958 4.958 4.668 0.290 RESID 60 (I): C 174.350 174.350 175.147 -0.797 RESID 60 (I): CA 61.174 61.174 59.781 1.393 RESID 60 (I): CB 40.828 40.828 38.752 2.076 RESID 60 (I): H 8.940 8.940 8.181 0.759 RESID 61 (F): N 128.163 128.163 122.816 5.347 RESID 61 (F): HA 5.393 5.393 4.902 0.491 RESID 61 (F): C 174.659 174.659 174.594 0.065 RESID 61 (F): CA 56.646 56.646 57.118 -0.472 RESID 61 (F): CB 41.735 41.735 43.775 -2.040 RESID 61 (F): H 9.645 9.645 8.687 0.958 RESID 62 (I): N 122.592 122.592 118.111 4.481 RESID 62 (I): HA 4.630 4.630 4.743 -0.113 RESID 62 (I): C 175.360 175.360 175.867 -0.507 RESID 62 (I): CA 61.008 61.008 60.285 0.723 RESID 62 (I): CB 39.569 39.569 40.326 -0.757 RESID 62 (I): H 9.066 9.066 8.164 0.902 RESID 63 (G): N 116.263 116.263 118.007 -1.744 RESID 63 (G): C 175.630 175.630 174.701 0.929 RESID 63 (G): CA 47.253 47.253 46.685 0.568 RESID 63 (G): H 9.307 9.307 8.332 0.975 RESID 64 (S): N 122.053 122.053 118.403 3.650 RESID 64 (S): HA 4.566 4.566 4.747 -0.181 RESID 64 (S): C 173.891 173.891 173.906 -0.015 RESID 64 (S): CA 59.071 59.071 57.942 1.129 RESID 64 (S): CB 63.895 63.895 63.702 0.193 RESID 64 (S): H 9.236 9.236 8.578 0.658 RESID 65 (V): N 124.553 124.553 122.030 2.523 RESID 65 (V): HA 4.077 4.077 4.359 -0.282 RESID 65 (V): C 175.294 175.294 174.343 0.951 RESID 65 (V): CA 62.735 62.735 61.245 1.490 RESID 65 (V): CB 33.078 33.078 34.508 -1.430 RESID 65 (V): H 8.494 8.494 7.869 0.625 RESID 66 (H): N 102.561 102.561 125.611 -23.050 RESID 66 (H): HA 4.362 4.362 4.281 0.081 RESID 66 (H): CA 54.613 54.613 54.889 -0.277 RESID 66 (H): CB 30.941 30.941 30.871 0.070 RESID 66 (H): H 8.966 8.966 8.615 0.351 RESID 67 (V): N 130.151 130.151 128.011 2.140 RESID 67 (V): HA 3.430 3.430 4.365 -0.935 RESID 67 (V): C 174.677 174.677 173.857 0.820 RESID 67 (V): CA 64.029 64.029 61.293 2.736 RESID 67 (V): CB 32.426 32.426 33.452 -1.026 RESID 67 (V): H 8.214 8.214 7.538 0.676 RESID 68 (G): N 102.768 102.768 115.605 -12.837 RESID 68 (G): C 173.023 173.023 173.665 -0.642 RESID 68 (G): CA 43.780 43.780 44.650 -0.870 RESID 68 (G): H 6.436 6.436 8.352 -1.916 RESID 69 (G): N 110.061 110.061 111.876 -1.815 RESID 69 (G): C 175.375 175.375 174.429 0.946 RESID 69 (G): CA 43.923 43.923 44.562 -0.639 RESID 69 (G): H 9.004 9.004 7.414 1.590 RESID 70 (S): N 113.592 113.592 119.265 -5.673 RESID 70 (S): HA 3.894 3.894 4.043 -0.149 RESID 70 (S): CA 62.816 62.816 61.302 1.514 RESID 70 (S): H 8.088 8.088 7.959 0.129 RESID 71 (D): HA 4.404 4.404 4.461 -0.057 RESID 71 (D): C 179.115 179.115 177.744 1.371 RESID 71 (D): CA 57.610 57.610 57.075 0.535 RESID 71 (D): CB 39.325 39.325 40.193 -0.868 RESID 72 (D): N 119.325 119.325 121.185 -1.860 RESID 72 (D): HA 4.346 4.346 4.440 -0.094 RESID 72 (D): C 177.816 177.816 178.439 -0.623 RESID 72 (D): CA 57.213 57.213 56.624 0.589 RESID 72 (D): CB 41.409 41.409 40.462 0.947 RESID 72 (D): H 7.232 7.232 7.732 -0.500 RESID 73 (L): N 121.336 121.336 121.149 0.187 RESID 73 (L): HA 3.773 3.773 3.990 -0.217 RESID 73 (L): C 177.957 177.957 177.979 -0.022 RESID 73 (L): CA 58.354 58.354 57.802 0.552 RESID 73 (L): CB 42.176 42.176 41.833 0.343 RESID 73 (L): H 7.789 7.789 7.750 0.039 RESID 74 (Y): N 116.570 116.570 117.817 -1.247 RESID 74 (Y): HA 3.749 3.749 4.249 -0.500 RESID 74 (Y): C 178.275 178.275 177.654 0.621 RESID 74 (Y): CA 62.698 62.698 61.478 1.220 RESID 74 (Y): CB 37.511 37.511 37.952 -0.441 RESID 74 (Y): H 8.318 8.318 7.566 0.752 RESID 75 (A): N 122.593 122.593 123.439 -0.846 RESID 75 (A): HA 4.255 4.255 3.983 0.272 RESID 75 (A): C 180.162 180.162 179.264 0.898 RESID 75 (A): CA 55.603 55.603 55.300 0.303 RESID 75 (A): CB 17.629 17.629 18.158 -0.529 RESID 75 (A): H 8.082 8.082 8.086 -0.004 RESID 76 (L): N 116.647 116.647 118.512 -1.865 RESID 76 (L): HA 4.055 4.055 3.894 0.161 RESID 76 (L): C 179.538 179.538 179.001 0.537 RESID 76 (L): CA 57.856 57.856 57.725 0.131 RESID 76 (L): CB 42.677 42.677 41.354 1.323 RESID 76 (L): H 7.389 7.389 7.809 -0.420 RESID 77 (E): N 121.342 121.342 119.648 1.694 RESID 77 (E): HA 4.597 4.597 3.912 0.685 RESID 77 (E): C 179.674 179.674 179.000 0.674 RESID 77 (E): CA 58.031 58.031 59.577 -1.546 RESID 77 (E): CB 28.117 28.117 29.076 -0.959 RESID 77 (E): H 7.461 7.461 7.536 -0.075 RESID 78 (D): N 123.339 123.339 119.756 3.583 RESID 78 (D): HA 4.451 4.451 4.432 0.019 RESID 78 (D): C 178.412 178.412 178.625 -0.213 RESID 78 (D): CA 57.470 57.470 56.765 0.705 RESID 78 (D): CB 40.544 40.544 40.920 -0.376 RESID 78 (D): H 8.650 8.650 8.053 0.597 RESID 79 (E): N 115.360 115.360 117.073 -1.713 RESID 79 (E): HA 4.332 4.332 4.140 0.192 RESID 79 (E): C 176.861 176.861 177.578 -0.717 RESID 79 (E): CA 56.315 56.315 57.294 -0.979 RESID 79 (E): CB 30.701 30.701 30.390 0.311 RESID 79 (E): H 7.791 7.791 8.111 -0.320 RESID 80 (G): N 108.851 108.851 106.800 2.051 RESID 80 (G): C 176.085 176.085 174.458 1.627 RESID 80 (G): CA 46.241 46.241 45.149 1.092 RESID 80 (G): H 8.078 8.078 7.805 0.273 RESID 81 (K): N 116.858 116.858 119.426 -2.568 RESID 81 (K): HA 4.445 4.445 4.625 -0.180 RESID 81 (K): C 176.789 176.789 176.573 0.216 RESID 81 (K): CA 56.568 56.568 55.334 1.234 RESID 81 (K): CB 36.004 36.004 33.470 2.534 RESID 81 (K): H 8.216 8.216 8.487 -0.271 RESID 82 (L): N 122.543 122.543 118.453 4.090 RESID 82 (L): HA 4.041 4.041 4.213 -0.172 RESID 82 (L): C 177.466 177.466 177.470 -0.004 RESID 82 (L): CA 57.497 57.497 57.974 -0.477 RESID 82 (L): CB 40.489 40.489 41.461 -0.972 RESID 82 (L): H 7.516 7.516 7.788 -0.272 RESID 83 (D): N 119.643 119.643 120.230 -0.587 RESID 83 (D): HA 4.306 4.306 4.315 -0.009 RESID 83 (D): C 178.744 178.744 178.249 0.495 RESID 83 (D): CA 58.738 58.738 57.356 1.382 RESID 83 (D): CB 39.954 39.954 40.227 -0.273 RESID 83 (D): H 8.662 8.662 8.650 0.012 RESID 84 (S): N 113.208 113.208 114.303 -1.095 RESID 84 (S): HA 4.266 4.266 4.312 -0.046 RESID 84 (S): C 177.581 177.581 176.468 1.113 RESID 84 (S): CA 61.483 61.483 61.073 0.410 RESID 84 (S): CB 62.667 62.667 63.005 -0.338 RESID 84 (S): H 8.425 8.425 8.338 0.087 RESID 85 (L): N 126.393 126.393 123.438 2.955 RESID 85 (L): HA 4.355 4.355 4.317 0.038 RESID 85 (L): C 178.692 178.692 178.619 0.073 RESID 85 (L): CA 58.409 58.409 58.086 0.323 RESID 85 (L): CB 41.515 41.515 42.130 -0.615 RESID 85 (L): H 7.577 7.577 7.293 0.284 RESID 86 (L): N 117.833 117.833 113.225 4.608 RESID 86 (L): HA 3.883 3.883 4.245 -0.362 RESID 86 (L): C 177.470 177.470 177.911 -0.441 RESID 86 (L): CA 57.781 57.781 57.020 0.761 RESID 86 (L): CB 41.802 41.802 41.371 0.431 RESID 86 (L): H 8.406 8.406 8.326 0.080 RESID 87 (K): N 113.997 113.997 117.034 -3.037 RESID 87 (K): HA 4.389 4.389 4.191 0.198 RESID 87 (K): C 178.282 178.282 177.196 1.086 RESID 87 (K): CA 58.334 58.334 58.584 -0.250 RESID 87 (K): CB 33.913 33.913 33.962 -0.049 RESID 87 (K): H 7.548 7.548 7.620 -0.072 RESID 88 (T): N 106.050 106.050 109.391 -3.341 RESID 88 (T): HA 4.545 4.545 4.418 0.127 RESID 88 (T): C 176.566 176.566 173.165 3.401 RESID 88 (T): CA 62.396 62.396 62.538 -0.142 RESID 88 (T): CB 72.438 72.438 72.106 0.332 RESID 88 (T): H 8.178 8.178 8.224 -0.046 RESID 89 (G): N 112.811 112.811 110.660 2.151 RESID 89 (G): C 171.985 171.985 172.464 -0.479 RESID 89 (G): CA 46.816 46.816 45.030 1.786 RESID 89 (G): H 9.153 9.153 7.918 1.235 RESID 90 (K): N 117.650 117.650 124.504 -6.854 RESID 90 (K): HA 4.510 4.510 4.739 -0.229 RESID 90 (K): C 174.330 174.330 175.465 -1.135 RESID 90 (K): CA 54.609 54.609 54.232 0.377 RESID 90 (K): CB 35.701 35.701 34.607 1.094 RESID 90 (K): H 7.940 7.940 8.351 -0.411 RESID 91 (L): N 123.149 123.149 120.419 2.730 RESID 91 (L): HA 4.469 4.469 4.481 -0.012 RESID 91 (L): C 175.848 175.848 177.401 -1.553 RESID 91 (L): CA 54.600 54.600 56.354 -1.754 RESID 91 (L): CB 43.011 43.011 42.248 0.763 RESID 91 (L): H 8.501 8.501 8.419 0.082 N HA C CA CB H RESID 4 (S): -3.623 0.047 -0.106 0.454 0.331 -0.109 RESID 5 (M): 1.680 0.204 -0.592 1.147 1.462 0.896 RESID 6 (V): 0.352 0.109 -0.632 -0.872 0.148 -0.459 RESID 7 (D): 2.890 -0.314 0.773 1.933 -2.445 -0.073 RESID 8 (V): 1.913 0.255 -1.281 -1.112 0.745 0.040 RESID 9 (I): 3.058 0.495 0.137 -0.825 -1.593 0.801 RESID 10 (I): 1.981 0.080 -0.788 -0.442 -1.020 -0.099 RESID 11 (Y): 1.279 1.030 2.338 -1.419 1.615 0.292 RESID 12 (T): -4.782 1.247 0.057 -1.731 2.045 1.114 RESID 13 (R): -5.294 0.309 -1.891 -1.674 1.360 0.336 RESID 14 (P): ----- -0.137 0.632 -4.785 -0.099 ----- RESID 15 (G): -6.077 ----- -0.394 0.500 ----- -0.082 RESID 16 (C): 1.840 0.645 2.372 -3.622 5.036 -1.074 RESID 17 (P): ----- 0.214 2.199 1.925 0.047 ----- RESID 18 (Y): 3.765 -0.235 3.303 3.372 2.017 -0.419 RESID 19 (C): 2.806 -0.624 2.120 6.872 3.492 -0.123 RESID 20 (A): -1.418 -0.162 1.359 1.398 -0.919 -1.348 RESID 21 (R): 0.322 0.100 ----- -1.506 -0.270 -0.309 RESID 22 (A): 4.170 0.022 -1.149 0.400 0.943 -0.816 RESID 23 (K): -1.336 -0.271 -0.445 2.906 -0.075 0.402 RESID 24 (A): -2.534 0.139 0.790 -0.063 -0.177 0.611 RESID 25 (L): 0.220 0.254 -0.745 -0.046 -0.858 -0.393 RESID 26 (L): 0.649 -0.110 0.347 0.987 -0.297 -0.026 RESID 27 (A): 1.120 -0.004 3.088 1.528 -0.517 1.063 RESID 28 (R): 1.395 -0.059 0.991 0.945 -0.871 0.133 RESID 29 (K): -0.609 -0.217 0.386 -0.695 -0.881 0.033 RESID 30 (G): -1.078 ----- -0.933 -0.372 ----- 0.455 RESID 31 (A): 0.987 0.184 0.075 -0.468 -0.368 0.112 RESID 32 (E): 2.692 -0.035 0.772 -0.102 -1.517 -0.086 RESID 33 (F): -1.467 0.063 -0.068 -0.728 0.712 0.080 RESID 34 (N): -0.119 0.007 -1.117 0.536 -1.447 0.440 RESID 35 (E): 2.432 0.285 -0.735 -1.721 0.134 0.066 RESID 36 (I): 8.834 -0.039 0.549 0.086 -0.743 1.197 RESID 37 (D): -2.556 0.234 1.441 -0.796 -0.858 -0.085 RESID 38 (A): 4.916 0.107 -1.910 0.652 -0.335 0.805 RESID 39 (S): 1.006 0.334 2.954 0.130 3.066 -0.370 RESID 40 (A): 2.882 -0.313 1.150 2.112 0.033 -0.786 RESID 41 (T): -6.293 0.202 0.475 -1.180 0.319 -0.313 RESID 42 (P): ----- -0.142 1.399 0.487 -0.307 ----- RESID 43 (E): -1.269 0.023 0.835 1.325 -0.989 0.631 RESID 44 (L): 3.006 -0.213 0.145 1.459 1.197 0.358 RESID 45 (R): 1.549 0.141 0.600 0.709 0.071 -0.064 RESID 46 (A): 0.061 0.010 0.164 -0.031 -0.273 0.356 RESID 47 (E): 2.083 -0.019 -1.184 0.331 0.191 0.137 RESID 48 (M): 1.463 -1.289 2.425 0.769 0.847 -0.033 RESID 49 (Q): 3.540 0.229 1.278 0.176 -0.210 0.348 RESID 50 (E): 2.960 -0.285 0.549 1.075 -0.253 0.989 RESID 51 (R): -2.585 -0.357 1.686 3.815 1.287 0.665 RESID 52 (S): -5.424 -0.482 -0.689 -0.731 3.575 0.624 RESID 53 (G): -1.999 ----- -0.257 1.144 ----- -0.037 RESID 54 (R): -2.605 0.111 -0.896 -0.626 3.465 0.020 RESID 55 (N): -7.508 -0.327 -0.062 -1.124 0.076 -0.370 RESID 56 (T): -5.376 0.258 -1.827 -3.738 1.563 -0.722 RESID 57 (F): -0.132 -0.424 0.765 2.566 5.366 1.777 RESID 58 (P): ----- 1.043 0.934 0.442 3.314 ----- RESID 59 (Q): -5.210 0.068 0.183 0.880 0.985 -0.133 RESID 60 (I): 0.274 0.290 -0.797 1.393 2.076 0.759 RESID 61 (F): 5.347 0.491 0.065 -0.472 -2.040 0.958 RESID 62 (I): 4.481 -0.113 -0.507 0.723 -0.757 0.902 RESID 63 (G): -1.744 ----- 0.929 0.568 ----- 0.975 RESID 64 (S): 3.650 -0.181 -0.015 1.129 0.193 0.658 RESID 65 (V): 2.523 -0.282 0.951 1.490 -1.430 0.625 RESID 66 (H): -23.050 0.081 ----- -0.277 0.070 0.351 RESID 67 (V): 2.140 -0.935 0.820 2.736 -1.026 0.676 RESID 68 (G): -12.837 ----- -0.642 -0.870 ----- -1.916 RESID 69 (G): -1.815 ----- 0.946 -0.639 ----- 1.590 RESID 70 (S): -5.673 -0.149 ----- 1.514 ----- 0.129 RESID 71 (D): ----- -0.057 1.371 0.535 -0.868 ----- RESID 72 (D): -1.860 -0.094 -0.623 0.589 0.947 -0.500 RESID 73 (L): 0.187 -0.217 -0.022 0.552 0.343 0.039 RESID 74 (Y): -1.247 -0.500 0.621 1.220 -0.441 0.752 RESID 75 (A): -0.846 0.272 0.898 0.303 -0.529 -0.004 RESID 76 (L): -1.865 0.161 0.537 0.131 1.323 -0.420 RESID 77 (E): 1.694 0.685 0.674 -1.546 -0.959 -0.075 RESID 78 (D): 3.583 0.019 -0.213 0.705 -0.376 0.597 RESID 79 (E): -1.713 0.192 -0.717 -0.979 0.311 -0.320 RESID 80 (G): 2.051 ----- 1.627 1.092 ----- 0.273 RESID 81 (K): -2.568 -0.180 0.216 1.234 2.534 -0.271 RESID 82 (L): 4.090 -0.172 -0.004 -0.477 -0.972 -0.272 RESID 83 (D): -0.587 -0.009 0.495 1.382 -0.273 0.012 RESID 84 (S): -1.095 -0.046 1.113 0.410 -0.338 0.087 RESID 85 (L): 2.955 0.038 0.073 0.323 -0.615 0.284 RESID 86 (L): 4.608 -0.362 -0.441 0.761 0.431 0.080 RESID 87 (K): -3.037 0.198 1.086 -0.250 -0.049 -0.072 RESID 88 (T): -3.341 0.127 3.401 -0.142 0.332 -0.046 RESID 89 (G): 2.151 ----- -0.479 1.786 ----- 1.235 RESID 90 (K): -6.854 -0.229 -1.135 0.377 1.094 -0.411 RESID 91 (L): 2.730 -0.012 -1.553 -1.754 0.763 0.082 DATA CS_STAT_INFO N RMS: 4.287 ppm Count: 84 Average Difference: 0.317 +/- 4.301 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 97 Average Difference: -0.052 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.209 ppm Count: 86 Average Difference: -0.353 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 1.593 ppm Count: 89 Average Difference: -0.303 +/- 1.573 ppm DATA CS_STAT_INFO CB RMS: 1.524 ppm Count: 79 Average Difference: -0.353 +/- 1.492 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 84 Average Difference: -0.159 +/- 0.611 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.312 110.312 109.017 1.295 RESID 3 (G): C 174.169 174.169 173.990 0.179 RESID 3 (G): CA 45.475 45.475 44.959 0.516 RESID 3 (G): H 8.679 8.679 8.063 0.616 RESID 4 (S): N 115.617 115.617 118.970 -3.353 RESID 4 (S): HA 4.499 4.499 4.683 -0.184 RESID 4 (S): C 174.408 174.408 173.902 0.506 RESID 4 (S): CA 58.541 58.541 57.986 0.555 RESID 4 (S): CB 63.920 63.920 65.364 -1.444 RESID 4 (S): H 8.237 8.237 8.401 -0.164 RESID 5 (M): N 121.390 121.390 122.752 -1.362 RESID 5 (M): HA 4.702 4.702 4.739 -0.037 RESID 5 (M): C 176.122 176.122 175.680 0.442 RESID 5 (M): CA 55.600 55.600 54.866 0.734 RESID 5 (M): CB 34.357 34.357 33.936 0.421 RESID 5 (M): H 8.309 8.309 8.414 -0.105 RESID 6 (V): N 117.990 117.990 118.270 -0.280 RESID 6 (V): HA 4.201 4.201 4.047 0.154 RESID 6 (V): C 174.450 174.450 174.968 -0.518 RESID 6 (V): CA 61.418 61.418 62.544 -1.126 RESID 6 (V): CB 32.585 32.585 32.190 0.395 RESID 6 (V): H 8.175 8.175 8.296 -0.120 RESID 7 (D): N 121.785 121.785 124.485 -2.700 RESID 7 (D): HA 4.568 4.568 4.876 -0.308 RESID 7 (D): C 175.866 175.866 175.424 0.442 RESID 7 (D): CA 55.168 55.168 53.121 2.046 RESID 7 (D): CB 41.599 41.599 44.716 -3.117 RESID 7 (D): H 8.332 8.332 8.137 0.195 RESID 8 (V): N 124.023 124.023 122.128 1.895 RESID 8 (V): HA 4.998 4.998 4.498 0.500 RESID 8 (V): C 174.859 174.859 175.670 -0.811 RESID 8 (V): CA 61.461 61.461 63.041 -1.580 RESID 8 (V): CB 33.321 33.321 32.243 1.078 RESID 8 (V): H 8.658 8.658 8.496 0.162 RESID 9 (I): N 129.744 129.744 127.542 2.202 RESID 9 (I): HA 5.011 5.011 4.569 0.442 RESID 9 (I): C 174.323 174.323 174.295 0.028 RESID 9 (I): CA 59.697 59.697 60.137 -0.440 RESID 9 (I): CB 41.279 41.279 42.395 -1.115 RESID 9 (I): H 9.306 9.306 8.827 0.479 RESID 10 (I): N 123.657 123.657 121.770 1.887 RESID 10 (I): HA 5.399 5.399 5.262 0.137 RESID 10 (I): C 173.066 173.066 173.802 -0.736 RESID 10 (I): CA 58.489 58.489 59.083 -0.594 RESID 10 (I): CB 41.797 41.797 42.803 -1.006 RESID 10 (I): H 8.734 8.734 8.670 0.064 RESID 11 (Y): N 128.973 128.973 128.112 0.861 RESID 11 (Y): HA 5.687 5.687 4.754 0.933 RESID 11 (Y): C 176.756 176.756 174.717 2.039 RESID 11 (Y): CA 57.408 57.408 57.919 -0.511 RESID 11 (Y): CB 40.284 40.284 38.525 1.759 RESID 11 (Y): H 9.292 9.292 8.943 0.349 RESID 12 (T): N 112.725 112.725 116.544 -3.819 RESID 12 (T): HA 5.732 5.732 4.599 1.133 RESID 12 (T): C 172.866 172.866 172.914 -0.048 RESID 12 (T): CA 59.671 59.671 61.165 -1.494 RESID 12 (T): CB 72.735 72.735 70.965 1.770 RESID 12 (T): H 9.253 9.253 8.202 1.051 RESID 13 (R): N 116.857 116.857 122.470 -5.613 RESID 13 (R): HA 4.785 4.785 4.562 0.223 RESID 13 (R): C 173.407 173.407 175.655 -2.248 RESID 13 (R): CA 53.254 53.254 54.914 -1.660 RESID 13 (R): CB 31.597 31.597 30.151 1.446 RESID 13 (R): H 8.695 8.695 8.333 0.362 RESID 14 (P): HA 4.161 4.161 4.724 -0.563 RESID 14 (P): C 177.642 177.642 176.422 1.220 RESID 14 (P): CA 57.978 57.978 63.322 -5.343 RESID 14 (P): CB 30.197 30.197 32.514 -2.317 RESID 15 (G): N 108.958 108.958 106.979 1.979 RESID 15 (G): C 173.520 173.520 173.232 0.288 RESID 15 (G): CA 46.033 46.033 45.106 0.927 RESID 15 (G): H 8.534 8.534 7.975 0.559 RESID 16 (C): N 122.701 122.701 119.974 2.727 RESID 16 (C): HA 5.035 5.035 4.375 0.660 RESID 16 (C): C 175.994 175.994 173.411 2.583 RESID 16 (C): CA 55.218 55.218 59.329 -4.111 RESID 16 (C): CB 31.714 31.714 27.206 4.508 RESID 16 (C): H 7.476 7.476 8.364 -0.888 RESID 17 (P): HA 4.340 4.340 4.210 0.130 RESID 17 (P): C 178.531 178.531 175.835 2.696 RESID 17 (P): CA 64.531 64.531 62.716 1.815 RESID 17 (P): CB 32.140 32.140 31.865 0.275 RESID 18 (Y): N 121.799 121.799 118.694 3.105 RESID 18 (Y): HA 4.422 4.422 4.667 -0.245 RESID 18 (Y): C 178.508 178.508 175.968 2.540 RESID 18 (Y): CA 61.076 61.076 56.703 4.373 RESID 18 (Y): CB 38.433 38.433 36.589 1.844 RESID 18 (Y): H 8.148 8.148 8.548 -0.400 RESID 19 (C): N 122.966 122.966 120.230 2.736 RESID 19 (C): HA 4.002 4.002 4.514 -0.512 RESID 19 (C): C 177.642 177.642 175.215 2.427 RESID 19 (C): CA 64.471 64.471 57.394 7.077 RESID 19 (C): CB 31.017 31.017 26.736 4.281 RESID 19 (C): H 7.833 7.833 8.125 -0.292 RESID 20 (A): N 121.738 121.738 124.184 -2.446 RESID 20 (A): HA 4.150 4.150 4.287 -0.137 RESID 20 (A): C 180.531 180.531 179.174 1.357 RESID 20 (A): CA 55.584 55.584 54.168 1.416 RESID 20 (A): CB 18.029 18.029 19.147 -1.118 RESID 20 (A): H 7.080 7.080 7.656 -0.576 RESID 21 (R): N 119.812 119.812 119.299 0.513 RESID 21 (R): HA 4.242 4.242 4.264 -0.022 RESID 21 (R): CA 57.925 57.925 58.835 -0.910 RESID 21 (R): CB 29.868 29.868 30.154 -0.286 RESID 21 (R): H 8.039 8.039 7.925 0.114 RESID 22 (A): N 124.459 124.459 119.923 4.536 RESID 22 (A): HA 4.140 4.140 3.988 0.152 RESID 22 (A): C 178.267 178.267 179.505 -1.238 RESID 22 (A): CA 55.671 55.671 55.036 0.635 RESID 22 (A): CB 19.225 19.225 18.264 0.961 RESID 22 (A): H 7.768 7.768 8.549 -0.781 RESID 23 (K): N 116.014 116.014 116.987 -0.973 RESID 23 (K): HA 3.301 3.301 3.758 -0.457 RESID 23 (K): C 177.995 177.995 178.249 -0.254 RESID 23 (K): CA 60.722 60.722 57.256 3.466 RESID 23 (K): CB 31.650 31.650 31.797 -0.147 RESID 23 (K): H 7.984 7.984 7.564 0.420 RESID 24 (A): N 120.042 120.042 123.577 -3.535 RESID 24 (A): HA 4.210 4.210 4.110 0.100 RESID 24 (A): C 180.610 180.610 179.682 0.928 RESID 24 (A): CA 54.865 54.865 55.114 -0.248 RESID 24 (A): CB 17.936 17.936 17.995 -0.059 RESID 24 (A): H 8.040 8.040 7.595 0.445 RESID 25 (L): N 119.514 119.514 119.309 0.205 RESID 25 (L): HA 4.152 4.152 4.024 0.128 RESID 25 (L): C 177.834 177.834 178.762 -0.928 RESID 25 (L): CA 57.688 57.688 57.675 0.013 RESID 25 (L): CB 40.735 40.735 42.004 -1.269 RESID 25 (L): H 7.150 7.150 7.287 -0.137 RESID 26 (L): N 117.253 117.253 118.989 -1.736 RESID 26 (L): HA 3.753 3.753 3.817 -0.064 RESID 26 (L): C 178.553 178.553 178.873 -0.320 RESID 26 (L): CA 58.475 58.475 58.056 0.419 RESID 26 (L): CB 41.064 41.064 41.585 -0.521 RESID 26 (L): H 7.576 7.576 7.330 0.246 RESID 27 (A): N 119.606 119.606 119.142 0.464 RESID 27 (A): HA 4.341 4.341 4.253 0.088 RESID 27 (A): C 182.219 182.219 179.436 2.783 RESID 27 (A): CA 55.326 55.326 54.440 0.887 RESID 27 (A): CB 18.108 18.108 18.671 -0.563 RESID 27 (A): H 8.629 8.629 8.246 0.383 RESID 28 (R): N 121.081 121.081 118.356 2.725 RESID 28 (R): HA 4.165 4.165 4.141 0.024 RESID 28 (R): C 178.659 178.659 177.820 0.839 RESID 28 (R): CA 59.181 59.181 58.306 0.875 RESID 28 (R): CB 29.920 29.920 30.349 -0.429 RESID 28 (R): H 7.992 7.992 7.824 0.168 RESID 29 (K): N 115.790 115.790 115.513 0.277 RESID 29 (K): HA 4.234 4.234 4.452 -0.218 RESID 29 (K): C 176.666 176.666 176.827 -0.161 RESID 29 (K): CA 54.945 54.945 56.308 -1.363 RESID 29 (K): CB 31.441 31.441 33.509 -2.068 RESID 29 (K): H 7.663 7.663 7.544 0.119 RESID 30 (G): N 107.767 107.767 108.015 -0.248 RESID 30 (G): C 174.014 174.014 174.630 -0.616 RESID 30 (G): CA 45.405 45.405 45.231 0.174 RESID 30 (G): H 7.930 7.930 7.756 0.174 RESID 31 (A): N 122.192 122.192 122.545 -0.353 RESID 31 (A): HA 4.503 4.503 4.252 0.251 RESID 31 (A): C 176.691 176.691 176.800 -0.109 RESID 31 (A): CA 51.631 51.631 52.578 -0.947 RESID 31 (A): CB 19.938 19.938 19.711 0.227 RESID 31 (A): H 7.844 7.844 7.567 0.277 RESID 32 (E): N 123.903 123.903 120.812 3.091 RESID 32 (E): HA 4.235 4.235 4.191 0.044 RESID 32 (E): C 176.080 176.080 175.092 0.988 RESID 32 (E): CA 55.735 55.735 55.633 0.102 RESID 32 (E): CB 29.777 29.777 29.914 -0.137 RESID 32 (E): H 8.337 8.337 8.521 -0.184 RESID 33 (F): N 116.634 116.634 121.418 -4.784 RESID 33 (F): HA 5.232 5.232 5.618 -0.386 RESID 33 (F): C 173.397 173.397 174.466 -1.069 RESID 33 (F): CA 55.221 55.221 55.092 0.129 RESID 33 (F): CB 41.508 41.508 41.618 -0.110 RESID 33 (F): H 7.640 7.640 7.471 0.169 RESID 34 (N): N 120.133 120.133 119.969 0.164 RESID 34 (N): HA 4.971 4.971 5.049 -0.078 RESID 34 (N): C 173.199 173.199 174.344 -1.145 RESID 34 (N): CA 52.180 52.180 52.033 0.147 RESID 34 (N): CB 39.840 39.840 41.587 -1.747 RESID 34 (N): H 8.921 8.921 8.380 0.541 RESID 35 (E): N 126.204 126.204 123.793 2.411 RESID 35 (E): HA 5.178 5.178 5.132 0.046 RESID 35 (E): C 175.185 175.185 175.820 -0.635 RESID 35 (E): CA 54.551 54.551 55.791 -1.240 RESID 35 (E): CB 31.437 31.437 31.541 -0.104 RESID 35 (E): H 8.758 8.758 8.675 0.083 RESID 36 (I): N 130.012 130.012 120.994 9.018 RESID 36 (I): HA 4.161 4.161 4.227 -0.066 RESID 36 (I): C 174.987 174.987 174.403 0.584 RESID 36 (I): CA 60.183 60.183 60.238 -0.055 RESID 36 (I): CB 40.273 40.273 42.435 -2.162 RESID 36 (I): H 9.080 9.080 7.862 1.218 RESID 37 (D): N 125.921 125.921 127.726 -1.805 RESID 37 (D): HA 5.002 5.002 4.769 0.233 RESID 37 (D): C 176.847 176.847 175.503 1.344 RESID 37 (D): CA 52.878 52.878 53.564 -0.686 RESID 37 (D): CB 39.290 39.290 40.204 -0.914 RESID 37 (D): H 8.515 8.515 8.567 -0.052 RESID 38 (A): N 130.525 130.525 125.893 4.632 RESID 38 (A): HA 4.658 4.658 4.445 0.213 RESID 38 (A): C 175.507 175.507 177.639 -2.132 RESID 38 (A): CA 51.920 51.920 52.016 -0.096 RESID 38 (A): CB 20.612 20.612 20.128 0.484 RESID 38 (A): H 8.845 8.845 7.817 1.028 RESID 39 (S): N 111.653 111.653 112.142 -0.489 RESID 39 (S): HA 4.425 4.425 4.204 0.221 RESID 39 (S): C 176.988 176.988 174.472 2.516 RESID 39 (S): CA 59.504 59.504 59.134 0.370 RESID 39 (S): CB 64.768 64.768 62.855 1.913 RESID 39 (S): H 8.727 8.727 8.957 -0.230 RESID 40 (A): N 124.164 124.164 121.167 2.997 RESID 40 (A): HA 4.229 4.229 4.544 -0.315 RESID 40 (A): C 178.039 178.039 177.058 0.981 RESID 40 (A): CA 54.847 54.847 52.852 1.995 RESID 40 (A): CB 20.378 20.378 19.874 0.504 RESID 40 (A): H 7.543 7.543 8.358 -0.815 RESID 41 (T): N 106.060 106.060 112.104 -6.044 RESID 41 (T): HA 5.006 5.006 4.506 0.500 RESID 41 (T): C 173.200 173.200 172.240 0.960 RESID 41 (T): CA 57.856 57.856 60.254 -2.398 RESID 41 (T): CB 70.541 70.541 69.457 1.084 RESID 41 (T): H 7.162 7.162 7.638 -0.476 RESID 42 (P): HA 4.325 4.325 4.587 -0.262 RESID 42 (P): C 179.534 179.534 178.065 1.469 RESID 42 (P): CA 64.807 64.807 64.317 0.491 RESID 42 (P): CB 31.741 31.741 32.004 -0.263 RESID 43 (E): N 118.723 118.723 119.918 -1.195 RESID 43 (E): HA 4.108 4.108 4.088 0.020 RESID 43 (E): C 179.692 179.692 178.620 1.072 RESID 43 (E): CA 60.721 60.721 59.495 1.226 RESID 43 (E): CB 28.551 28.551 29.320 -0.769 RESID 43 (E): H 9.124 9.124 8.357 0.767 RESID 44 (L): N 121.970 121.970 118.967 3.003 RESID 44 (L): HA 4.340 4.340 4.499 -0.159 RESID 44 (L): C 178.924 178.924 179.131 -0.207 RESID 44 (L): CA 57.472 57.472 56.119 1.353 RESID 44 (L): CB 42.432 42.432 41.384 1.048 RESID 44 (L): H 7.838 7.838 7.456 0.382 RESID 45 (R): N 122.130 122.130 120.443 1.687 RESID 45 (R): HA 4.093 4.093 3.911 0.182 RESID 45 (R): C 178.955 178.955 178.253 0.702 RESID 45 (R): CA 60.124 60.124 59.511 0.613 RESID 45 (R): CB 30.147 30.147 30.141 0.006 RESID 45 (R): H 7.762 7.762 7.813 -0.051 RESID 46 (A): N 121.165 121.165 121.151 0.014 RESID 46 (A): HA 4.136 4.136 4.054 0.082 RESID 46 (A): C 179.912 179.912 179.858 0.054 RESID 46 (A): CA 54.945 54.945 55.117 -0.172 RESID 46 (A): CB 17.712 17.712 17.934 -0.222 RESID 46 (A): H 8.160 8.160 7.809 0.351 RESID 47 (E): N 120.906 120.906 118.561 2.345 RESID 47 (E): HA 4.053 4.053 4.049 0.004 RESID 47 (E): C 178.039 178.039 179.362 -1.323 RESID 47 (E): CA 59.500 59.500 59.325 0.175 RESID 47 (E): CB 29.811 29.811 29.292 0.519 RESID 47 (E): H 7.918 7.918 7.811 0.107 RESID 48 (M): N 118.645 118.645 119.835 -1.190 RESID 48 (M): HA 2.897 2.897 4.094 -1.197 RESID 48 (M): C 180.282 180.282 177.271 3.011 RESID 48 (M): CA 59.540 59.540 58.316 1.224 RESID 48 (M): CB 33.502 33.502 32.461 1.041 RESID 48 (M): H 8.047 8.047 7.661 0.386 RESID 49 (Q): N 122.104 122.104 118.311 3.793 RESID 49 (Q): HA 4.339 4.339 4.086 0.253 RESID 49 (Q): C 178.780 178.780 177.697 1.083 RESID 49 (Q): CA 58.744 58.744 58.377 0.367 RESID 49 (Q): CB 28.238 28.238 28.161 0.077 RESID 49 (Q): H 8.237 8.237 7.868 0.369 RESID 50 (E): N 121.947 121.947 119.468 2.479 RESID 50 (E): HA 3.969 3.969 4.124 -0.155 RESID 50 (E): C 178.863 178.863 177.840 1.023 RESID 50 (E): CA 59.131 59.131 58.649 0.482 RESID 50 (E): CB 29.719 29.719 29.698 0.021 RESID 50 (E): H 8.659 8.659 7.767 0.892 RESID 51 (R): N 115.832 115.832 116.456 -0.624 RESID 51 (R): HA 4.060 4.060 4.412 -0.352 RESID 51 (R): C 177.748 177.748 176.258 1.490 RESID 51 (R): CA 58.480 58.480 56.380 2.100 RESID 51 (R): CB 31.158 31.158 31.510 -0.352 RESID 51 (R): H 8.231 8.231 7.841 0.390 RESID 52 (S): N 109.790 109.790 112.905 -3.115 RESID 52 (S): HA 3.759 3.759 4.146 -0.387 RESID 52 (S): C 174.149 174.149 174.457 -0.308 RESID 52 (S): CA 58.883 58.883 58.329 0.554 RESID 52 (S): CB 66.744 66.744 62.538 4.205 RESID 52 (S): H 8.032 8.032 8.156 -0.124 RESID 53 (G): N 112.524 112.524 109.150 3.374 RESID 53 (G): C 173.690 173.690 174.770 -1.080 RESID 53 (G): CA 46.093 46.093 44.929 1.164 RESID 53 (G): H 8.239 8.239 8.208 0.031 RESID 54 (R): N 119.453 119.453 119.723 -0.270 RESID 54 (R): HA 4.653 4.653 4.112 0.541 RESID 54 (R): C 174.144 174.144 175.674 -1.530 RESID 54 (R): CA 54.660 54.660 56.433 -1.773 RESID 54 (R): CB 35.255 35.255 30.589 4.666 RESID 54 (R): H 8.309 8.309 8.327 -0.018 RESID 55 (N): N 112.521 112.521 117.451 -4.930 RESID 55 (N): HA 4.693 4.693 4.859 -0.166 RESID 55 (N): C 175.197 175.197 174.990 0.207 RESID 55 (N): CA 51.681 51.681 52.912 -1.231 RESID 55 (N): CB 39.468 39.468 39.444 0.024 RESID 55 (N): H 8.154 8.154 8.425 -0.271 RESID 56 (T): N 107.919 107.919 113.708 -5.789 RESID 56 (T): HA 4.356 4.356 4.158 0.198 RESID 56 (T): C 172.477 172.477 174.141 -1.664 RESID 56 (T): CA 59.438 59.438 63.434 -3.996 RESID 56 (T): CB 70.636 70.636 69.072 1.564 RESID 56 (T): H 6.778 6.778 7.524 -0.746 RESID 57 (F): N 117.789 117.789 117.586 0.203 RESID 57 (F): HA 4.725 4.725 5.072 -0.347 RESID 57 (F): C 174.241 174.241 173.143 1.098 RESID 57 (F): CA 55.088 55.088 52.528 2.560 RESID 57 (F): CB 43.506 43.506 38.182 5.324 RESID 57 (F): H 8.469 8.469 6.688 1.781 RESID 58 (P): HA 5.613 5.613 4.567 1.046 RESID 58 (P): C 177.062 177.062 176.359 0.703 RESID 58 (P): CA 63.182 63.182 62.662 0.520 RESID 58 (P): CB 36.461 36.461 32.988 3.473 RESID 59 (Q): N 112.113 112.113 118.166 -6.053 RESID 59 (Q): HA 4.820 4.820 5.193 -0.373 RESID 59 (Q): C 175.655 175.655 176.336 -0.681 RESID 59 (Q): CA 55.168 55.168 53.965 1.203 RESID 59 (Q): CB 31.479 31.479 29.495 1.984 RESID 59 (Q): H 8.041 8.041 8.203 -0.162 RESID 60 (I): N 123.134 123.134 123.699 -0.565 RESID 60 (I): HA 4.958 4.958 4.531 0.427 RESID 60 (I): C 174.350 174.350 174.946 -0.596 RESID 60 (I): CA 61.174 61.174 59.974 1.200 RESID 60 (I): CB 40.828 40.828 38.667 2.160 RESID 60 (I): H 8.940 8.940 7.889 1.051 RESID 61 (F): N 128.163 128.163 123.072 5.091 RESID 61 (F): HA 5.393 5.393 4.891 0.502 RESID 61 (F): C 174.659 174.659 174.365 0.294 RESID 61 (F): CA 56.646 56.646 57.315 -0.669 RESID 61 (F): CB 41.735 41.735 44.282 -2.547 RESID 61 (F): H 9.645 9.645 8.783 0.862 RESID 62 (I): N 122.592 122.592 121.221 1.371 RESID 62 (I): HA 4.630 4.630 4.694 -0.064 RESID 62 (I): C 175.360 175.360 176.179 -0.819 RESID 62 (I): CA 61.008 61.008 60.655 0.353 RESID 62 (I): CB 39.569 39.569 40.604 -1.035 RESID 62 (I): H 9.066 9.066 8.024 1.042 RESID 63 (G): N 116.263 116.263 118.681 -2.418 RESID 63 (G): C 175.630 175.630 174.609 1.021 RESID 63 (G): CA 47.253 47.253 46.993 0.260 RESID 63 (G): H 9.307 9.307 8.663 0.644 RESID 64 (S): N 122.053 122.053 118.125 3.928 RESID 64 (S): HA 4.566 4.566 4.754 -0.188 RESID 64 (S): C 173.891 173.891 173.220 0.671 RESID 64 (S): CA 59.071 59.071 57.815 1.256 RESID 64 (S): CB 63.895 63.895 64.658 -0.763 RESID 64 (S): H 9.236 9.236 8.402 0.834 RESID 65 (V): N 124.553 124.553 122.628 1.925 RESID 65 (V): HA 4.077 4.077 4.427 -0.350 RESID 65 (V): C 175.294 175.294 173.846 1.448 RESID 65 (V): CA 62.735 62.735 59.597 3.138 RESID 65 (V): CB 33.078 33.078 35.082 -2.004 RESID 65 (V): H 8.494 8.494 7.969 0.525 RESID 66 (H): N 102.561 102.561 125.799 -23.238 RESID 66 (H): HA 4.362 4.362 3.931 0.431 RESID 66 (H): CA 54.613 54.613 55.199 -0.586 RESID 66 (H): CB 30.941 30.941 30.806 0.135 RESID 66 (H): H 8.966 8.966 8.495 0.471 RESID 67 (V): N 130.151 130.151 126.361 3.790 RESID 67 (V): HA 3.430 3.430 4.202 -0.772 RESID 67 (V): C 174.677 174.677 174.929 -0.252 RESID 67 (V): CA 64.029 64.029 60.943 3.086 RESID 67 (V): CB 32.426 32.426 34.335 -1.909 RESID 67 (V): H 8.214 8.214 7.271 0.943 RESID 68 (G): N 102.768 102.768 114.742 -11.974 RESID 68 (G): C 173.023 173.023 173.718 -0.695 RESID 68 (G): CA 43.780 43.780 47.301 -3.521 RESID 68 (G): H 6.436 6.436 8.528 -2.092 RESID 69 (G): N 110.061 110.061 104.683 5.378 RESID 69 (G): C 175.375 175.375 174.877 0.498 RESID 69 (G): CA 43.923 43.923 44.315 -0.391 RESID 69 (G): H 9.004 9.004 7.459 1.545 RESID 70 (S): N 113.592 113.592 116.091 -2.499 RESID 70 (S): HA 3.894 3.894 3.930 -0.036 RESID 70 (S): CA 62.816 62.816 62.446 0.370 RESID 70 (S): H 8.088 8.088 8.618 -0.530 RESID 71 (D): HA 4.404 4.404 4.316 0.088 RESID 71 (D): C 179.115 179.115 178.102 1.013 RESID 71 (D): CA 57.610 57.610 57.254 0.356 RESID 71 (D): CB 39.325 39.325 40.660 -1.335 RESID 72 (D): N 119.325 119.325 119.477 -0.152 RESID 72 (D): HA 4.346 4.346 4.569 -0.223 RESID 72 (D): C 177.816 177.816 178.465 -0.649 RESID 72 (D): CA 57.213 57.213 56.620 0.593 RESID 72 (D): CB 41.409 41.409 40.996 0.413 RESID 72 (D): H 7.232 7.232 7.764 -0.532 RESID 73 (L): N 121.336 121.336 122.195 -0.859 RESID 73 (L): HA 3.773 3.773 3.786 -0.013 RESID 73 (L): C 177.957 177.957 178.266 -0.309 RESID 73 (L): CA 58.354 58.354 58.315 0.039 RESID 73 (L): CB 42.176 42.176 41.920 0.256 RESID 73 (L): H 7.789 7.789 7.857 -0.068 RESID 74 (Y): N 116.570 116.570 117.151 -0.581 RESID 74 (Y): HA 3.749 3.749 4.199 -0.450 RESID 74 (Y): C 178.275 178.275 177.862 0.413 RESID 74 (Y): CA 62.698 62.698 61.086 1.612 RESID 74 (Y): CB 37.511 37.511 37.881 -0.370 RESID 74 (Y): H 8.318 8.318 8.424 -0.106 RESID 75 (A): N 122.593 122.593 122.298 0.295 RESID 75 (A): HA 4.255 4.255 3.945 0.310 RESID 75 (A): C 180.162 180.162 179.298 0.864 RESID 75 (A): CA 55.603 55.603 55.171 0.432 RESID 75 (A): CB 17.629 17.629 18.141 -0.512 RESID 75 (A): H 8.082 8.082 7.519 0.563 RESID 76 (L): N 116.647 116.647 118.441 -1.794 RESID 76 (L): HA 4.055 4.055 3.827 0.228 RESID 76 (L): C 179.538 179.538 178.810 0.728 RESID 76 (L): CA 57.856 57.856 57.866 -0.010 RESID 76 (L): CB 42.677 42.677 41.406 1.271 RESID 76 (L): H 7.389 7.389 7.966 -0.577 RESID 77 (E): N 121.342 121.342 118.617 2.725 RESID 77 (E): HA 4.597 4.597 3.939 0.658 RESID 77 (E): C 179.674 179.674 178.795 0.879 RESID 77 (E): CA 58.031 58.031 59.470 -1.439 RESID 77 (E): CB 28.117 28.117 29.380 -1.263 RESID 77 (E): H 7.461 7.461 7.798 -0.337 RESID 78 (D): N 123.339 123.339 119.448 3.891 RESID 78 (D): HA 4.451 4.451 4.497 -0.046 RESID 78 (D): C 178.412 178.412 178.249 0.163 RESID 78 (D): CA 57.470 57.470 56.838 0.632 RESID 78 (D): CB 40.544 40.544 41.038 -0.494 RESID 78 (D): H 8.650 8.650 7.713 0.937 RESID 79 (E): N 115.360 115.360 117.533 -2.173 RESID 79 (E): HA 4.332 4.332 4.153 0.179 RESID 79 (E): C 176.861 176.861 178.015 -1.154 RESID 79 (E): CA 56.315 56.315 57.146 -0.831 RESID 79 (E): CB 30.701 30.701 30.188 0.513 RESID 79 (E): H 7.791 7.791 7.887 -0.096 RESID 80 (G): N 108.851 108.851 107.587 1.264 RESID 80 (G): C 176.085 176.085 174.174 1.911 RESID 80 (G): CA 46.241 46.241 45.015 1.226 RESID 80 (G): H 8.078 8.078 8.272 -0.194 RESID 81 (K): N 116.858 116.858 119.313 -2.455 RESID 81 (K): HA 4.445 4.445 4.672 -0.227 RESID 81 (K): C 176.789 176.789 175.575 1.214 RESID 81 (K): CA 56.568 56.568 55.276 1.292 RESID 81 (K): CB 36.004 36.004 33.278 2.726 RESID 81 (K): H 8.216 8.216 8.108 0.108 RESID 82 (L): N 122.543 122.543 116.156 6.387 RESID 82 (L): HA 4.041 4.041 4.228 -0.187 RESID 82 (L): C 177.466 177.466 177.606 -0.140 RESID 82 (L): CA 57.497 57.497 57.264 0.234 RESID 82 (L): CB 40.489 40.489 41.842 -1.353 RESID 82 (L): H 7.516 7.516 7.876 -0.360 RESID 83 (D): N 119.643 119.643 120.393 -0.750 RESID 83 (D): HA 4.306 4.306 4.322 -0.016 RESID 83 (D): C 178.744 178.744 178.331 0.413 RESID 83 (D): CA 58.738 58.738 57.414 1.324 RESID 83 (D): CB 39.954 39.954 40.202 -0.248 RESID 83 (D): H 8.662 8.662 8.600 0.062 RESID 84 (S): N 113.208 113.208 114.440 -1.232 RESID 84 (S): HA 4.266 4.266 4.271 -0.005 RESID 84 (S): C 177.581 177.581 176.669 0.912 RESID 84 (S): CA 61.483 61.483 61.590 -0.107 RESID 84 (S): CB 62.667 62.667 63.010 -0.343 RESID 84 (S): H 8.425 8.425 8.528 -0.103 RESID 85 (L): N 126.393 126.393 123.307 3.086 RESID 85 (L): HA 4.355 4.355 4.233 0.122 RESID 85 (L): C 178.692 178.692 178.187 0.505 RESID 85 (L): CA 58.409 58.409 58.017 0.391 RESID 85 (L): CB 41.515 41.515 42.184 -0.669 RESID 85 (L): H 7.577 7.577 7.454 0.123 RESID 86 (L): N 117.833 117.833 113.343 4.490 RESID 86 (L): HA 3.883 3.883 4.259 -0.376 RESID 86 (L): C 177.470 177.470 178.086 -0.616 RESID 86 (L): CA 57.781 57.781 56.897 0.884 RESID 86 (L): CB 41.802 41.802 41.446 0.356 RESID 86 (L): H 8.406 8.406 8.351 0.055 RESID 87 (K): N 113.997 113.997 117.548 -3.551 RESID 87 (K): HA 4.389 4.389 4.278 0.111 RESID 87 (K): C 178.282 178.282 177.194 1.088 RESID 87 (K): CA 58.334 58.334 57.955 0.379 RESID 87 (K): CB 33.913 33.913 34.098 -0.185 RESID 87 (K): H 7.548 7.548 7.870 -0.322 RESID 88 (T): N 106.050 106.050 106.185 -0.135 RESID 88 (T): HA 4.545 4.545 4.460 0.085 RESID 88 (T): C 176.566 176.566 174.221 2.345 RESID 88 (T): CA 62.396 62.396 62.025 0.371 RESID 88 (T): CB 72.438 72.438 72.518 -0.080 RESID 88 (T): H 8.178 8.178 7.928 0.250 RESID 89 (G): N 112.811 112.811 111.875 0.936 RESID 89 (G): C 171.985 171.985 173.124 -1.139 RESID 89 (G): CA 46.816 46.816 44.999 1.817 RESID 89 (G): H 9.153 9.153 8.046 1.107 RESID 90 (K): N 117.650 117.650 123.144 -5.494 RESID 90 (K): HA 4.510 4.510 4.667 -0.157 RESID 90 (K): C 174.330 174.330 175.161 -0.831 RESID 90 (K): CA 54.609 54.609 54.470 0.139 RESID 90 (K): CB 35.701 35.701 35.492 0.209 RESID 90 (K): H 7.940 7.940 8.326 -0.386 RESID 91 (L): N 123.149 123.149 122.144 1.005 RESID 91 (L): HA 4.469 4.469 4.505 -0.036 RESID 91 (L): C 175.848 175.848 176.928 -1.080 RESID 91 (L): CA 54.600 54.600 55.800 -1.200 RESID 91 (L): CB 43.011 43.011 41.990 1.021 RESID 91 (L): H 8.501 8.501 8.480 0.021 N HA C CA CB H RESID 4 (S): -3.353 -0.184 0.506 0.555 -1.444 -0.164 RESID 5 (M): -1.362 -0.037 0.442 0.734 0.421 -0.105 RESID 6 (V): -0.280 0.154 -0.518 -1.126 0.395 -0.120 RESID 7 (D): -2.700 -0.308 0.442 2.046 -3.117 0.195 RESID 8 (V): 1.895 0.500 -0.811 -1.580 1.078 0.162 RESID 9 (I): 2.202 0.442 0.028 -0.440 -1.115 0.479 RESID 10 (I): 1.887 0.137 -0.736 -0.594 -1.006 0.064 RESID 11 (Y): 0.861 0.933 2.039 -0.511 1.759 0.349 RESID 12 (T): -3.819 1.133 -0.048 -1.494 1.770 1.051 RESID 13 (R): -5.613 0.223 -2.248 -1.660 1.446 0.362 RESID 14 (P): ----- -0.563 1.220 -5.343 -2.317 ----- RESID 15 (G): 1.979 ----- 0.288 0.927 ----- 0.559 RESID 16 (C): 2.727 0.660 2.583 -4.111 4.508 -0.888 RESID 17 (P): ----- 0.130 2.696 1.815 0.275 ----- RESID 18 (Y): 3.105 -0.245 2.540 4.373 1.844 -0.400 RESID 19 (C): 2.736 -0.512 2.427 7.077 4.281 -0.292 RESID 20 (A): -2.446 -0.137 1.357 1.416 -1.118 -0.576 RESID 21 (R): 0.513 -0.022 ----- -0.910 -0.286 0.114 RESID 22 (A): 4.536 0.152 -1.238 0.635 0.961 -0.781 RESID 23 (K): -0.973 -0.457 -0.254 3.466 -0.147 0.420 RESID 24 (A): -3.535 0.100 0.928 -0.248 -0.059 0.445 RESID 25 (L): 0.205 0.128 -0.928 0.013 -1.269 -0.137 RESID 26 (L): -1.736 -0.064 -0.320 0.419 -0.521 0.246 RESID 27 (A): 0.464 0.088 2.783 0.887 -0.563 0.383 RESID 28 (R): 2.725 0.024 0.839 0.875 -0.429 0.168 RESID 29 (K): 0.277 -0.218 -0.161 -1.363 -2.068 0.119 RESID 30 (G): -0.248 ----- -0.616 0.174 ----- 0.174 RESID 31 (A): -0.353 0.251 -0.109 -0.947 0.227 0.277 RESID 32 (E): 3.091 0.044 0.988 0.102 -0.137 -0.184 RESID 33 (F): -4.784 -0.386 -1.069 0.129 -0.110 0.169 RESID 34 (N): 0.164 -0.078 -1.145 0.147 -1.747 0.541 RESID 35 (E): 2.411 0.046 -0.635 -1.240 -0.104 0.083 RESID 36 (I): 9.018 -0.066 0.584 -0.055 -2.162 1.218 RESID 37 (D): -1.805 0.233 1.344 -0.686 -0.914 -0.052 RESID 38 (A): 4.632 0.213 -2.132 -0.096 0.484 1.028 RESID 39 (S): -0.489 0.221 2.516 0.370 1.913 -0.230 RESID 40 (A): 2.997 -0.315 0.981 1.995 0.504 -0.815 RESID 41 (T): -6.044 0.500 0.960 -2.398 1.084 -0.476 RESID 42 (P): ----- -0.262 1.469 0.491 -0.263 ----- RESID 43 (E): -1.195 0.020 1.072 1.226 -0.769 0.767 RESID 44 (L): 3.003 -0.159 -0.207 1.353 1.048 0.382 RESID 45 (R): 1.687 0.182 0.702 0.613 0.006 -0.051 RESID 46 (A): 0.014 0.082 0.054 -0.172 -0.222 0.351 RESID 47 (E): 2.345 0.004 -1.323 0.175 0.519 0.107 RESID 48 (M): -1.190 -1.197 3.011 1.224 1.041 0.386 RESID 49 (Q): 3.793 0.253 1.083 0.367 0.077 0.369 RESID 50 (E): 2.479 -0.155 1.023 0.482 0.021 0.892 RESID 51 (R): -0.624 -0.352 1.490 2.100 -0.352 0.390 RESID 52 (S): -3.115 -0.387 -0.308 0.554 4.205 -0.124 RESID 53 (G): 3.374 ----- -1.080 1.164 ----- 0.031 RESID 54 (R): -0.270 0.541 -1.530 -1.773 4.666 -0.018 RESID 55 (N): -4.930 -0.166 0.207 -1.231 0.024 -0.271 RESID 56 (T): -5.789 0.198 -1.664 -3.996 1.564 -0.746 RESID 57 (F): 0.203 -0.347 1.098 2.560 5.324 1.781 RESID 58 (P): ----- 1.046 0.703 0.520 3.473 ----- RESID 59 (Q): -6.053 -0.373 -0.681 1.203 1.984 -0.162 RESID 60 (I): -0.565 0.427 -0.596 1.200 2.160 1.051 RESID 61 (F): 5.091 0.502 0.294 -0.669 -2.547 0.862 RESID 62 (I): 1.371 -0.064 -0.819 0.353 -1.035 1.042 RESID 63 (G): -2.418 ----- 1.021 0.260 ----- 0.644 RESID 64 (S): 3.928 -0.188 0.671 1.256 -0.763 0.834 RESID 65 (V): 1.925 -0.350 1.448 3.138 -2.004 0.525 RESID 66 (H): -23.238 0.431 ----- -0.586 0.135 0.471 RESID 67 (V): 3.790 -0.772 -0.252 3.086 -1.909 0.943 RESID 68 (G): -11.974 ----- -0.695 -3.521 ----- -2.092 RESID 69 (G): 5.378 ----- 0.498 -0.391 ----- 1.545 RESID 70 (S): -2.499 -0.036 ----- 0.370 ----- -0.530 RESID 71 (D): ----- 0.088 1.013 0.356 -1.335 ----- RESID 72 (D): -0.152 -0.223 -0.649 0.593 0.413 -0.532 RESID 73 (L): -0.859 -0.013 -0.309 0.039 0.256 -0.068 RESID 74 (Y): -0.581 -0.450 0.413 1.612 -0.370 -0.106 RESID 75 (A): 0.295 0.310 0.864 0.432 -0.512 0.563 RESID 76 (L): -1.794 0.228 0.728 -0.010 1.271 -0.577 RESID 77 (E): 2.725 0.658 0.879 -1.439 -1.263 -0.337 RESID 78 (D): 3.891 -0.046 0.163 0.632 -0.494 0.937 RESID 79 (E): -2.173 0.179 -1.154 -0.831 0.513 -0.096 RESID 80 (G): 1.264 ----- 1.911 1.226 ----- -0.194 RESID 81 (K): -2.455 -0.227 1.214 1.292 2.726 0.108 RESID 82 (L): 6.387 -0.187 -0.140 0.234 -1.353 -0.360 RESID 83 (D): -0.750 -0.016 0.413 1.324 -0.248 0.062 RESID 84 (S): -1.232 -0.005 0.912 -0.107 -0.343 -0.103 RESID 85 (L): 3.086 0.122 0.505 0.391 -0.669 0.123 RESID 86 (L): 4.490 -0.376 -0.616 0.884 0.356 0.055 RESID 87 (K): -3.551 0.111 1.088 0.379 -0.185 -0.322 RESID 88 (T): -0.135 0.085 2.345 0.371 -0.080 0.250 RESID 89 (G): 0.936 ----- -1.139 1.817 ----- 1.107 RESID 90 (K): -5.494 -0.157 -0.831 0.139 0.209 -0.386 RESID 91 (L): 1.005 -0.036 -1.080 -1.200 1.021 0.021 DATA CS_STAT_INFO N RMS: 4.155 ppm Count: 84 Average Difference: 0.124 +/- 4.178 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 97 Average Difference: -0.054 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.215 ppm Count: 86 Average Difference: -0.336 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.708 ppm Count: 89 Average Difference: -0.262 +/- 1.698 ppm DATA CS_STAT_INFO CB RMS: 1.675 ppm Count: 79 Average Difference: -0.236 +/- 1.669 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 84 Average Difference: -0.161 +/- 0.590 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.312 110.312 109.394 0.918 RESID 3 (G): C 174.169 174.169 174.221 -0.052 RESID 3 (G): CA 45.475 45.475 44.494 0.981 RESID 3 (G): H 8.679 8.679 8.341 0.338 RESID 4 (S): N 115.617 115.617 119.101 -3.484 RESID 4 (S): HA 4.499 4.499 4.753 -0.254 RESID 4 (S): C 174.408 174.408 173.508 0.900 RESID 4 (S): CA 58.541 58.541 57.646 0.895 RESID 4 (S): CB 63.920 63.920 62.541 1.379 RESID 4 (S): H 8.237 8.237 8.565 -0.328 RESID 5 (M): N 121.390 121.390 118.741 2.649 RESID 5 (M): HA 4.702 4.702 4.800 -0.098 RESID 5 (M): C 176.122 176.122 174.965 1.157 RESID 5 (M): CA 55.600 55.600 55.166 0.434 RESID 5 (M): CB 34.357 34.357 34.142 0.215 RESID 5 (M): H 8.309 8.309 7.777 0.532 RESID 6 (V): N 117.990 117.990 117.941 0.049 RESID 6 (V): HA 4.201 4.201 4.072 0.129 RESID 6 (V): C 174.450 174.450 174.787 -0.337 RESID 6 (V): CA 61.418 61.418 62.719 -1.302 RESID 6 (V): CB 32.585 32.585 32.665 -0.080 RESID 6 (V): H 8.175 8.175 8.347 -0.172 RESID 7 (D): N 121.785 121.785 118.484 3.301 RESID 7 (D): HA 4.568 4.568 4.856 -0.288 RESID 7 (D): C 175.866 175.866 174.964 0.902 RESID 7 (D): CA 55.168 55.168 53.492 1.675 RESID 7 (D): CB 41.599 41.599 44.558 -2.959 RESID 7 (D): H 8.332 8.332 8.135 0.197 RESID 8 (V): N 124.023 124.023 120.655 3.368 RESID 8 (V): HA 4.998 4.998 4.968 0.029 RESID 8 (V): C 174.859 174.859 175.765 -0.906 RESID 8 (V): CA 61.461 61.461 62.087 -0.626 RESID 8 (V): CB 33.321 33.321 32.744 0.577 RESID 8 (V): H 8.658 8.658 8.182 0.476 RESID 9 (I): N 129.744 129.744 127.012 2.732 RESID 9 (I): HA 5.011 5.011 4.650 0.361 RESID 9 (I): C 174.323 174.323 174.240 0.083 RESID 9 (I): CA 59.697 59.697 60.315 -0.618 RESID 9 (I): CB 41.279 41.279 41.900 -0.621 RESID 9 (I): H 9.306 9.306 9.011 0.295 RESID 10 (I): N 123.657 123.657 124.314 -0.657 RESID 10 (I): HA 5.399 5.399 5.266 0.133 RESID 10 (I): C 173.066 173.066 174.028 -0.962 RESID 10 (I): CA 58.489 58.489 58.459 0.030 RESID 10 (I): CB 41.797 41.797 42.443 -0.646 RESID 10 (I): H 8.734 8.734 8.571 0.163 RESID 11 (Y): N 128.973 128.973 128.373 0.600 RESID 11 (Y): HA 5.687 5.687 4.683 1.004 RESID 11 (Y): C 176.756 176.756 174.520 2.236 RESID 11 (Y): CA 57.408 57.408 57.896 -0.488 RESID 11 (Y): CB 40.284 40.284 38.137 2.147 RESID 11 (Y): H 9.292 9.292 9.054 0.238 RESID 12 (T): N 112.725 112.725 117.334 -4.609 RESID 12 (T): HA 5.732 5.732 4.548 1.184 RESID 12 (T): C 172.866 172.866 173.275 -0.409 RESID 12 (T): CA 59.671 59.671 61.308 -1.637 RESID 12 (T): CB 72.735 72.735 71.102 1.633 RESID 12 (T): H 9.253 9.253 8.058 1.195 RESID 13 (R): N 116.857 116.857 123.510 -6.653 RESID 13 (R): HA 4.785 4.785 4.249 0.536 RESID 13 (R): C 173.407 173.407 175.269 -1.862 RESID 13 (R): CA 53.254 53.254 56.595 -3.341 RESID 13 (R): CB 31.597 31.597 30.121 1.476 RESID 13 (R): H 8.695 8.695 8.380 0.315 RESID 14 (P): HA 4.161 4.161 4.420 -0.259 RESID 14 (P): C 177.642 177.642 176.935 0.707 RESID 14 (P): CA 57.978 57.978 62.671 -4.693 RESID 14 (P): CB 30.197 30.197 30.502 -0.304 RESID 15 (G): N 108.958 108.958 112.183 -3.225 RESID 15 (G): C 173.520 173.520 173.714 -0.194 RESID 15 (G): CA 46.033 46.033 45.559 0.475 RESID 15 (G): H 8.534 8.534 8.622 -0.088 RESID 16 (C): N 122.701 122.701 120.218 2.483 RESID 16 (C): HA 5.035 5.035 4.516 0.519 RESID 16 (C): C 175.994 175.994 173.520 2.474 RESID 16 (C): CA 55.218 55.218 59.720 -4.502 RESID 16 (C): CB 31.714 31.714 27.590 4.124 RESID 16 (C): H 7.476 7.476 8.593 -1.117 RESID 17 (P): HA 4.340 4.340 4.215 0.125 RESID 17 (P): C 178.531 178.531 175.927 2.604 RESID 17 (P): CA 64.531 64.531 62.294 2.237 RESID 17 (P): CB 32.140 32.140 32.009 0.131 RESID 18 (Y): N 121.799 121.799 119.876 1.923 RESID 18 (Y): HA 4.422 4.422 4.637 -0.215 RESID 18 (Y): C 178.508 178.508 175.638 2.870 RESID 18 (Y): CA 61.076 61.076 56.161 4.915 RESID 18 (Y): CB 38.433 38.433 36.114 2.319 RESID 18 (Y): H 8.148 8.148 8.236 -0.088 RESID 19 (C): N 122.966 122.966 116.993 5.973 RESID 19 (C): HA 4.002 4.002 4.769 -0.767 RESID 19 (C): C 177.642 177.642 175.469 2.173 RESID 19 (C): CA 64.471 64.471 56.066 8.405 RESID 19 (C): CB 31.017 31.017 27.391 3.626 RESID 19 (C): H 7.833 7.833 7.922 -0.089 RESID 20 (A): N 121.738 121.738 124.979 -3.241 RESID 20 (A): HA 4.150 4.150 4.167 -0.017 RESID 20 (A): C 180.531 180.531 178.853 1.678 RESID 20 (A): CA 55.584 55.584 54.012 1.572 RESID 20 (A): CB 18.029 18.029 19.159 -1.130 RESID 20 (A): H 7.080 7.080 8.505 -1.425 RESID 21 (R): N 119.812 119.812 119.470 0.342 RESID 21 (R): HA 4.242 4.242 4.105 0.137 RESID 21 (R): CA 57.925 57.925 59.239 -1.313 RESID 21 (R): CB 29.868 29.868 29.459 0.409 RESID 21 (R): H 8.039 8.039 8.459 -0.420 RESID 22 (A): N 124.459 124.459 121.586 2.873 RESID 22 (A): HA 4.140 4.140 3.826 0.314 RESID 22 (A): C 178.267 178.267 179.670 -1.403 RESID 22 (A): CA 55.671 55.671 54.932 0.739 RESID 22 (A): CB 19.225 19.225 17.933 1.292 RESID 22 (A): H 7.768 7.768 8.421 -0.653 RESID 23 (K): N 116.014 116.014 118.112 -2.098 RESID 23 (K): HA 3.301 3.301 3.387 -0.086 RESID 23 (K): C 177.995 177.995 178.684 -0.689 RESID 23 (K): CA 60.722 60.722 58.486 2.236 RESID 23 (K): CB 31.650 31.650 31.873 -0.223 RESID 23 (K): H 7.984 7.984 7.405 0.579 RESID 24 (A): N 120.042 120.042 122.262 -2.220 RESID 24 (A): HA 4.210 4.210 4.081 0.129 RESID 24 (A): C 180.610 180.610 179.827 0.783 RESID 24 (A): CA 54.865 54.865 54.944 -0.079 RESID 24 (A): CB 17.936 17.936 18.139 -0.202 RESID 24 (A): H 8.040 8.040 7.943 0.097 RESID 25 (L): N 119.514 119.514 119.266 0.248 RESID 25 (L): HA 4.152 4.152 3.994 0.158 RESID 25 (L): C 177.834 177.834 178.749 -0.915 RESID 25 (L): CA 57.688 57.688 57.771 -0.083 RESID 25 (L): CB 40.735 40.735 41.981 -1.246 RESID 25 (L): H 7.150 7.150 7.663 -0.513 RESID 26 (L): N 117.253 117.253 117.410 -0.157 RESID 26 (L): HA 3.753 3.753 3.925 -0.172 RESID 26 (L): C 178.553 178.553 178.418 0.135 RESID 26 (L): CA 58.475 58.475 57.756 0.719 RESID 26 (L): CB 41.064 41.064 41.452 -0.388 RESID 26 (L): H 7.576 7.576 7.955 -0.379 RESID 27 (A): N 119.606 119.606 119.245 0.361 RESID 27 (A): HA 4.341 4.341 4.319 0.022 RESID 27 (A): C 182.219 182.219 179.397 2.822 RESID 27 (A): CA 55.326 55.326 54.091 1.235 RESID 27 (A): CB 18.108 18.108 18.495 -0.387 RESID 27 (A): H 8.629 8.629 7.686 0.943 RESID 28 (R): N 121.081 121.081 119.677 1.404 RESID 28 (R): HA 4.165 4.165 4.225 -0.060 RESID 28 (R): C 178.659 178.659 177.566 1.093 RESID 28 (R): CA 59.181 59.181 58.293 0.888 RESID 28 (R): CB 29.920 29.920 30.741 -0.821 RESID 28 (R): H 7.992 7.992 7.958 0.034 RESID 29 (K): N 115.790 115.790 116.028 -0.238 RESID 29 (K): HA 4.234 4.234 4.470 -0.236 RESID 29 (K): C 176.666 176.666 176.168 0.498 RESID 29 (K): CA 54.945 54.945 55.617 -0.672 RESID 29 (K): CB 31.441 31.441 32.358 -0.917 RESID 29 (K): H 7.663 7.663 7.565 0.098 RESID 30 (G): N 107.767 107.767 109.257 -1.490 RESID 30 (G): C 174.014 174.014 174.702 -0.688 RESID 30 (G): CA 45.405 45.405 45.796 -0.391 RESID 30 (G): H 7.930 7.930 7.445 0.485 RESID 31 (A): N 122.192 122.192 121.736 0.456 RESID 31 (A): HA 4.503 4.503 4.395 0.108 RESID 31 (A): C 176.691 176.691 176.463 0.228 RESID 31 (A): CA 51.631 51.631 51.549 0.082 RESID 31 (A): CB 19.938 19.938 20.530 -0.592 RESID 31 (A): H 7.844 7.844 8.123 -0.279 RESID 32 (E): N 123.903 123.903 121.296 2.607 RESID 32 (E): HA 4.235 4.235 4.370 -0.135 RESID 32 (E): C 176.080 176.080 174.992 1.088 RESID 32 (E): CA 55.735 55.735 55.248 0.487 RESID 32 (E): CB 29.777 29.777 30.628 -0.851 RESID 32 (E): H 8.337 8.337 8.513 -0.176 RESID 33 (F): N 116.634 116.634 121.622 -4.988 RESID 33 (F): HA 5.232 5.232 5.481 -0.249 RESID 33 (F): C 173.397 173.397 174.515 -1.118 RESID 33 (F): CA 55.221 55.221 55.075 0.146 RESID 33 (F): CB 41.508 41.508 41.554 -0.046 RESID 33 (F): H 7.640 7.640 7.555 0.085 RESID 34 (N): N 120.133 120.133 120.157 -0.024 RESID 34 (N): HA 4.971 4.971 5.007 -0.036 RESID 34 (N): C 173.199 173.199 174.466 -1.267 RESID 34 (N): CA 52.180 52.180 52.160 0.021 RESID 34 (N): CB 39.840 39.840 41.165 -1.325 RESID 34 (N): H 8.921 8.921 8.388 0.533 RESID 35 (E): N 126.204 126.204 124.855 1.349 RESID 35 (E): HA 5.178 5.178 4.910 0.269 RESID 35 (E): C 175.185 175.185 175.752 -0.567 RESID 35 (E): CA 54.551 54.551 56.010 -1.459 RESID 35 (E): CB 31.437 31.437 31.283 0.154 RESID 35 (E): H 8.758 8.758 8.685 0.073 RESID 36 (I): N 130.012 130.012 120.849 9.163 RESID 36 (I): HA 4.161 4.161 4.225 -0.064 RESID 36 (I): C 174.987 174.987 174.518 0.469 RESID 36 (I): CA 60.183 60.183 60.042 0.141 RESID 36 (I): CB 40.273 40.273 41.775 -1.502 RESID 36 (I): H 9.080 9.080 7.834 1.246 RESID 37 (D): N 125.921 125.921 125.243 0.678 RESID 37 (D): HA 5.002 5.002 4.730 0.272 RESID 37 (D): C 176.847 176.847 175.694 1.153 RESID 37 (D): CA 52.878 52.878 52.257 0.621 RESID 37 (D): CB 39.290 39.290 39.473 -0.183 RESID 37 (D): H 8.515 8.515 8.485 0.030 RESID 38 (A): N 130.525 130.525 125.649 4.876 RESID 38 (A): HA 4.658 4.658 4.244 0.414 RESID 38 (A): C 175.507 175.507 178.179 -2.672 RESID 38 (A): CA 51.920 51.920 52.265 -0.345 RESID 38 (A): CB 20.612 20.612 19.599 1.013 RESID 38 (A): H 8.845 8.845 7.860 0.985 RESID 39 (S): N 111.653 111.653 111.022 0.631 RESID 39 (S): HA 4.425 4.425 4.050 0.375 RESID 39 (S): C 176.988 176.988 174.708 2.280 RESID 39 (S): CA 59.504 59.504 59.133 0.371 RESID 39 (S): CB 64.768 64.768 62.671 2.097 RESID 39 (S): H 8.727 8.727 8.959 -0.232 RESID 40 (A): N 124.164 124.164 120.727 3.437 RESID 40 (A): HA 4.229 4.229 4.612 -0.383 RESID 40 (A): C 178.039 178.039 177.060 0.979 RESID 40 (A): CA 54.847 54.847 52.874 1.973 RESID 40 (A): CB 20.378 20.378 19.851 0.527 RESID 40 (A): H 7.543 7.543 8.405 -0.862 RESID 41 (T): N 106.060 106.060 110.570 -4.510 RESID 41 (T): HA 5.006 5.006 4.554 0.452 RESID 41 (T): C 173.200 173.200 172.234 0.966 RESID 41 (T): CA 57.856 57.856 59.758 -1.902 RESID 41 (T): CB 70.541 70.541 69.500 1.041 RESID 41 (T): H 7.162 7.162 7.611 -0.449 RESID 42 (P): HA 4.325 4.325 4.458 -0.133 RESID 42 (P): C 179.534 179.534 177.265 2.269 RESID 42 (P): CA 64.807 64.807 64.548 0.259 RESID 42 (P): CB 31.741 31.741 31.984 -0.243 RESID 43 (E): N 118.723 118.723 119.105 -0.382 RESID 43 (E): HA 4.108 4.108 4.198 -0.090 RESID 43 (E): C 179.692 179.692 178.465 1.227 RESID 43 (E): CA 60.721 60.721 59.076 1.645 RESID 43 (E): CB 28.551 28.551 29.614 -1.063 RESID 43 (E): H 9.124 9.124 8.368 0.756 RESID 44 (L): N 121.970 121.970 119.704 2.266 RESID 44 (L): HA 4.340 4.340 4.211 0.129 RESID 44 (L): C 178.924 178.924 179.450 -0.526 RESID 44 (L): CA 57.472 57.472 57.930 -0.458 RESID 44 (L): CB 42.432 42.432 41.312 1.120 RESID 44 (L): H 7.838 7.838 7.835 0.003 RESID 45 (R): N 122.130 122.130 118.441 3.689 RESID 45 (R): HA 4.093 4.093 4.010 0.083 RESID 45 (R): C 178.955 178.955 178.347 0.608 RESID 45 (R): CA 60.124 60.124 59.231 0.893 RESID 45 (R): CB 30.147 30.147 29.271 0.876 RESID 45 (R): H 7.762 7.762 7.744 0.018 RESID 46 (A): N 121.165 121.165 122.300 -1.135 RESID 46 (A): HA 4.136 4.136 4.150 -0.014 RESID 46 (A): C 179.912 179.912 179.651 0.261 RESID 46 (A): CA 54.945 54.945 54.656 0.289 RESID 46 (A): CB 17.712 17.712 18.050 -0.338 RESID 46 (A): H 8.160 8.160 7.693 0.467 RESID 47 (E): N 120.906 120.906 118.044 2.862 RESID 47 (E): HA 4.053 4.053 4.062 -0.009 RESID 47 (E): C 178.039 178.039 178.909 -0.870 RESID 47 (E): CA 59.500 59.500 58.883 0.617 RESID 47 (E): CB 29.811 29.811 29.663 0.148 RESID 47 (E): H 7.918 7.918 7.611 0.307 RESID 48 (M): N 118.645 118.645 117.180 1.465 RESID 48 (M): HA 2.897 2.897 4.258 -1.361 RESID 48 (M): C 180.282 180.282 177.602 2.680 RESID 48 (M): CA 59.540 59.540 58.042 1.498 RESID 48 (M): CB 33.502 33.502 33.252 0.250 RESID 48 (M): H 8.047 8.047 7.820 0.227 RESID 49 (Q): N 122.104 122.104 119.614 2.490 RESID 49 (Q): HA 4.339 4.339 4.099 0.240 RESID 49 (Q): C 178.780 178.780 177.219 1.561 RESID 49 (Q): CA 58.744 58.744 58.676 0.068 RESID 49 (Q): CB 28.238 28.238 28.010 0.228 RESID 49 (Q): H 8.237 8.237 7.769 0.468 RESID 50 (E): N 121.947 121.947 117.943 4.004 RESID 50 (E): HA 3.969 3.969 4.091 -0.122 RESID 50 (E): C 178.863 178.863 177.681 1.182 RESID 50 (E): CA 59.131 59.131 58.481 0.650 RESID 50 (E): CB 29.719 29.719 29.748 -0.029 RESID 50 (E): H 8.659 8.659 8.272 0.387 RESID 51 (R): N 115.832 115.832 116.694 -0.862 RESID 51 (R): HA 4.060 4.060 4.475 -0.415 RESID 51 (R): C 177.748 177.748 176.647 1.101 RESID 51 (R): CA 58.480 58.480 55.585 2.895 RESID 51 (R): CB 31.158 31.158 31.466 -0.308 RESID 51 (R): H 8.231 8.231 7.565 0.666 RESID 52 (S): N 109.790 109.790 115.008 -5.218 RESID 52 (S): HA 3.759 3.759 4.178 -0.419 RESID 52 (S): C 174.149 174.149 174.468 -0.319 RESID 52 (S): CA 58.883 58.883 58.211 0.672 RESID 52 (S): CB 66.744 66.744 62.748 3.996 RESID 52 (S): H 8.032 8.032 8.376 -0.344 RESID 53 (G): N 112.524 112.524 108.921 3.603 RESID 53 (G): C 173.690 173.690 174.733 -1.043 RESID 53 (G): CA 46.093 46.093 44.783 1.310 RESID 53 (G): H 8.239 8.239 8.393 -0.154 RESID 54 (R): N 119.453 119.453 118.772 0.681 RESID 54 (R): HA 4.653 4.653 4.111 0.542 RESID 54 (R): C 174.144 174.144 175.779 -1.635 RESID 54 (R): CA 54.660 54.660 56.508 -1.847 RESID 54 (R): CB 35.255 35.255 30.622 4.633 RESID 54 (R): H 8.309 8.309 8.323 -0.014 RESID 55 (N): N 112.521 112.521 115.525 -3.004 RESID 55 (N): HA 4.693 4.693 4.901 -0.208 RESID 55 (N): C 175.197 175.197 174.666 0.531 RESID 55 (N): CA 51.681 51.681 52.850 -1.169 RESID 55 (N): CB 39.468 39.468 39.340 0.128 RESID 55 (N): H 8.154 8.154 8.437 -0.283 RESID 56 (T): N 107.919 107.919 113.085 -5.166 RESID 56 (T): HA 4.356 4.356 4.168 0.188 RESID 56 (T): C 172.477 172.477 174.025 -1.548 RESID 56 (T): CA 59.438 59.438 62.955 -3.517 RESID 56 (T): CB 70.636 70.636 69.315 1.321 RESID 56 (T): H 6.778 6.778 7.403 -0.625 RESID 57 (F): N 117.789 117.789 115.748 2.041 RESID 57 (F): HA 4.725 4.725 5.181 -0.456 RESID 57 (F): C 174.241 174.241 173.870 0.371 RESID 57 (F): CA 55.088 55.088 52.571 2.517 RESID 57 (F): CB 43.506 43.506 39.217 4.289 RESID 57 (F): H 8.469 8.469 6.778 1.691 RESID 58 (P): HA 5.613 5.613 4.554 1.059 RESID 58 (P): C 177.062 177.062 176.102 0.960 RESID 58 (P): CA 63.182 63.182 62.693 0.489 RESID 58 (P): CB 36.461 36.461 33.186 3.275 RESID 59 (Q): N 112.113 112.113 117.197 -5.084 RESID 59 (Q): HA 4.820 4.820 4.724 0.096 RESID 59 (Q): C 175.655 175.655 175.690 -0.035 RESID 59 (Q): CA 55.168 55.168 54.894 0.274 RESID 59 (Q): CB 31.479 31.479 30.381 1.098 RESID 59 (Q): H 8.041 8.041 8.229 -0.188 RESID 60 (I): N 123.134 123.134 123.154 -0.020 RESID 60 (I): HA 4.958 4.958 4.742 0.216 RESID 60 (I): C 174.350 174.350 174.670 -0.320 RESID 60 (I): CA 61.174 61.174 59.585 1.589 RESID 60 (I): CB 40.828 40.828 39.431 1.397 RESID 60 (I): H 8.940 8.940 7.995 0.945 RESID 61 (F): N 128.163 128.163 123.730 4.433 RESID 61 (F): HA 5.393 5.393 5.249 0.144 RESID 61 (F): C 174.659 174.659 174.589 0.070 RESID 61 (F): CA 56.646 56.646 56.572 0.074 RESID 61 (F): CB 41.735 41.735 43.209 -1.474 RESID 61 (F): H 9.645 9.645 8.888 0.757 RESID 62 (I): N 122.592 122.592 119.607 2.985 RESID 62 (I): HA 4.630 4.630 4.801 -0.171 RESID 62 (I): C 175.360 175.360 176.242 -0.882 RESID 62 (I): CA 61.008 61.008 59.936 1.072 RESID 62 (I): CB 39.569 39.569 38.919 0.650 RESID 62 (I): H 9.066 9.066 7.984 1.082 RESID 63 (G): N 116.263 116.263 117.535 -1.272 RESID 63 (G): C 175.630 175.630 174.879 0.751 RESID 63 (G): CA 47.253 47.253 45.564 1.689 RESID 63 (G): H 9.307 9.307 8.492 0.815 RESID 64 (S): N 122.053 122.053 112.196 9.857 RESID 64 (S): HA 4.566 4.566 4.088 0.478 RESID 64 (S): C 173.891 173.891 173.428 0.463 RESID 64 (S): CA 59.071 59.071 59.809 -0.737 RESID 64 (S): CB 63.895 63.895 63.070 0.825 RESID 64 (S): H 9.236 9.236 8.729 0.507 RESID 65 (V): N 124.553 124.553 118.521 6.032 RESID 65 (V): HA 4.077 4.077 4.112 -0.035 RESID 65 (V): C 175.294 175.294 174.658 0.636 RESID 65 (V): CA 62.735 62.735 61.271 1.464 RESID 65 (V): CB 33.078 33.078 33.907 -0.830 RESID 65 (V): H 8.494 8.494 7.402 1.092 RESID 66 (H): N 102.561 102.561 124.888 -22.327 RESID 66 (H): HA 4.362 4.362 3.783 0.579 RESID 66 (H): CA 54.613 54.613 55.703 -1.090 RESID 66 (H): CB 30.941 30.941 30.203 0.738 RESID 66 (H): H 8.966 8.966 8.470 0.496 RESID 67 (V): N 130.151 130.151 126.545 3.606 RESID 67 (V): HA 3.430 3.430 4.249 -0.819 RESID 67 (V): C 174.677 174.677 175.623 -0.946 RESID 67 (V): CA 64.029 64.029 60.913 3.116 RESID 67 (V): CB 32.426 32.426 34.070 -1.644 RESID 67 (V): H 8.214 8.214 7.468 0.746 RESID 68 (G): N 102.768 102.768 113.773 -11.005 RESID 68 (G): C 173.023 173.023 174.322 -1.299 RESID 68 (G): CA 43.780 43.780 47.418 -3.638 RESID 68 (G): H 6.436 6.436 8.637 -2.201 RESID 69 (G): N 110.061 110.061 106.172 3.889 RESID 69 (G): C 175.375 175.375 174.185 1.190 RESID 69 (G): CA 43.923 43.923 44.661 -0.738 RESID 69 (G): H 9.004 9.004 7.424 1.580 RESID 70 (S): N 113.592 113.592 116.507 -2.915 RESID 70 (S): HA 3.894 3.894 3.802 0.092 RESID 70 (S): CA 62.816 62.816 62.283 0.533 RESID 70 (S): H 8.088 8.088 8.690 -0.602 RESID 71 (D): HA 4.404 4.404 4.288 0.116 RESID 71 (D): C 179.115 179.115 178.033 1.082 RESID 71 (D): CA 57.610 57.610 57.085 0.525 RESID 71 (D): CB 39.325 39.325 40.484 -1.159 RESID 72 (D): N 119.325 119.325 119.595 -0.270 RESID 72 (D): HA 4.346 4.346 4.535 -0.189 RESID 72 (D): C 177.816 177.816 178.584 -0.768 RESID 72 (D): CA 57.213 57.213 56.541 0.672 RESID 72 (D): CB 41.409 41.409 40.951 0.458 RESID 72 (D): H 7.232 7.232 7.568 -0.336 RESID 73 (L): N 121.336 121.336 122.394 -1.058 RESID 73 (L): HA 3.773 3.773 3.777 -0.004 RESID 73 (L): C 177.957 177.957 178.301 -0.344 RESID 73 (L): CA 58.354 58.354 58.432 -0.078 RESID 73 (L): CB 42.176 42.176 41.914 0.262 RESID 73 (L): H 7.789 7.789 8.448 -0.659 RESID 74 (Y): N 116.570 116.570 117.335 -0.765 RESID 74 (Y): HA 3.749 3.749 4.208 -0.459 RESID 74 (Y): C 178.275 178.275 177.981 0.294 RESID 74 (Y): CA 62.698 62.698 60.917 1.781 RESID 74 (Y): CB 37.511 37.511 37.657 -0.146 RESID 74 (Y): H 8.318 8.318 8.443 -0.125 RESID 75 (A): N 122.593 122.593 122.775 -0.182 RESID 75 (A): HA 4.255 4.255 4.004 0.251 RESID 75 (A): C 180.162 180.162 179.528 0.634 RESID 75 (A): CA 55.603 55.603 54.994 0.609 RESID 75 (A): CB 17.629 17.629 18.219 -0.590 RESID 75 (A): H 8.082 8.082 7.527 0.555 RESID 76 (L): N 116.647 116.647 118.705 -2.058 RESID 76 (L): HA 4.055 4.055 3.857 0.198 RESID 76 (L): C 179.538 179.538 179.282 0.256 RESID 76 (L): CA 57.856 57.856 57.959 -0.103 RESID 76 (L): CB 42.677 42.677 41.355 1.322 RESID 76 (L): H 7.389 7.389 8.172 -0.783 RESID 77 (E): N 121.342 121.342 119.401 1.941 RESID 77 (E): HA 4.597 4.597 3.970 0.627 RESID 77 (E): C 179.674 179.674 179.156 0.518 RESID 77 (E): CA 58.031 58.031 59.547 -1.516 RESID 77 (E): CB 28.117 28.117 29.194 -1.077 RESID 77 (E): H 7.461 7.461 7.693 -0.232 RESID 78 (D): N 123.339 123.339 119.940 3.399 RESID 78 (D): HA 4.451 4.451 4.426 0.025 RESID 78 (D): C 178.412 178.412 178.439 -0.027 RESID 78 (D): CA 57.470 57.470 56.878 0.592 RESID 78 (D): CB 40.544 40.544 40.825 -0.282 RESID 78 (D): H 8.650 8.650 8.100 0.550 RESID 79 (E): N 115.360 115.360 117.438 -2.078 RESID 79 (E): HA 4.332 4.332 4.252 0.080 RESID 79 (E): C 176.861 176.861 177.754 -0.893 RESID 79 (E): CA 56.315 56.315 56.854 -0.539 RESID 79 (E): CB 30.701 30.701 30.206 0.495 RESID 79 (E): H 7.791 7.791 7.897 -0.106 RESID 80 (G): N 108.851 108.851 107.485 1.366 RESID 80 (G): C 176.085 176.085 174.005 2.080 RESID 80 (G): CA 46.241 46.241 44.911 1.330 RESID 80 (G): H 8.078 8.078 8.107 -0.029 RESID 81 (K): N 116.858 116.858 118.954 -2.096 RESID 81 (K): HA 4.445 4.445 4.666 -0.221 RESID 81 (K): C 176.789 176.789 176.490 0.299 RESID 81 (K): CA 56.568 56.568 55.406 1.162 RESID 81 (K): CB 36.004 36.004 33.191 2.813 RESID 81 (K): H 8.216 8.216 8.361 -0.145 RESID 82 (L): N 122.543 122.543 118.574 3.969 RESID 82 (L): HA 4.041 4.041 4.158 -0.117 RESID 82 (L): C 177.466 177.466 177.404 0.062 RESID 82 (L): CA 57.497 57.497 57.995 -0.498 RESID 82 (L): CB 40.489 40.489 41.381 -0.892 RESID 82 (L): H 7.516 7.516 7.881 -0.365 RESID 83 (D): N 119.643 119.643 120.494 -0.851 RESID 83 (D): HA 4.306 4.306 4.274 0.032 RESID 83 (D): C 178.744 178.744 177.892 0.852 RESID 83 (D): CA 58.738 58.738 57.691 1.047 RESID 83 (D): CB 39.954 39.954 40.045 -0.091 RESID 83 (D): H 8.662 8.662 8.604 0.058 RESID 84 (S): N 113.208 113.208 114.252 -1.044 RESID 84 (S): HA 4.266 4.266 4.290 -0.024 RESID 84 (S): C 177.581 177.581 175.913 1.668 RESID 84 (S): CA 61.483 61.483 60.590 0.893 RESID 84 (S): CB 62.667 62.667 63.049 -0.382 RESID 84 (S): H 8.425 8.425 8.253 0.172 RESID 85 (L): N 126.393 126.393 123.383 3.010 RESID 85 (L): HA 4.355 4.355 4.199 0.156 RESID 85 (L): C 178.692 178.692 177.710 0.982 RESID 85 (L): CA 58.409 58.409 58.018 0.391 RESID 85 (L): CB 41.515 41.515 42.216 -0.701 RESID 85 (L): H 7.577 7.577 7.301 0.276 RESID 86 (L): N 117.833 117.833 112.290 5.543 RESID 86 (L): HA 3.883 3.883 4.360 -0.477 RESID 86 (L): C 177.470 177.470 177.984 -0.514 RESID 86 (L): CA 57.781 57.781 56.533 1.248 RESID 86 (L): CB 41.802 41.802 41.552 0.250 RESID 86 (L): H 8.406 8.406 8.113 0.293 RESID 87 (K): N 113.997 113.997 117.337 -3.340 RESID 87 (K): HA 4.389 4.389 4.257 0.132 RESID 87 (K): C 178.282 178.282 177.169 1.113 RESID 87 (K): CA 58.334 58.334 58.278 0.056 RESID 87 (K): CB 33.913 33.913 33.911 0.002 RESID 87 (K): H 7.548 7.548 7.589 -0.041 RESID 88 (T): N 106.050 106.050 109.002 -2.952 RESID 88 (T): HA 4.545 4.545 4.392 0.153 RESID 88 (T): C 176.566 176.566 173.153 3.413 RESID 88 (T): CA 62.396 62.396 62.196 0.200 RESID 88 (T): CB 72.438 72.438 71.229 1.209 RESID 88 (T): H 8.178 8.178 8.235 -0.057 RESID 89 (G): N 112.811 112.811 110.887 1.924 RESID 89 (G): C 171.985 171.985 172.709 -0.724 RESID 89 (G): CA 46.816 46.816 45.128 1.688 RESID 89 (G): H 9.153 9.153 7.892 1.261 RESID 90 (K): N 117.650 117.650 123.849 -6.199 RESID 90 (K): HA 4.510 4.510 4.648 -0.138 RESID 90 (K): C 174.330 174.330 176.118 -1.788 RESID 90 (K): CA 54.609 54.609 54.246 0.363 RESID 90 (K): CB 35.701 35.701 33.983 1.718 RESID 90 (K): H 7.940 7.940 8.234 -0.294 RESID 91 (L): N 123.149 123.149 122.787 0.362 RESID 91 (L): HA 4.469 4.469 4.537 -0.068 RESID 91 (L): C 175.848 175.848 177.497 -1.649 RESID 91 (L): CA 54.600 54.600 56.689 -2.089 RESID 91 (L): CB 43.011 43.011 42.248 0.763 RESID 91 (L): H 8.501 8.501 8.437 0.064 N HA C CA CB H RESID 4 (S): -3.484 -0.254 0.900 0.895 1.379 -0.328 RESID 5 (M): 2.649 -0.098 1.157 0.434 0.215 0.532 RESID 6 (V): 0.049 0.129 -0.337 -1.302 -0.080 -0.172 RESID 7 (D): 3.301 -0.288 0.902 1.675 -2.959 0.197 RESID 8 (V): 3.368 0.029 -0.906 -0.626 0.577 0.476 RESID 9 (I): 2.732 0.361 0.083 -0.618 -0.621 0.295 RESID 10 (I): -0.657 0.133 -0.962 0.030 -0.646 0.163 RESID 11 (Y): 0.600 1.004 2.236 -0.488 2.147 0.238 RESID 12 (T): -4.609 1.184 -0.409 -1.637 1.633 1.195 RESID 13 (R): -6.653 0.536 -1.862 -3.341 1.476 0.315 RESID 14 (P): ----- -0.259 0.707 -4.693 -0.304 ----- RESID 15 (G): -3.225 ----- -0.194 0.475 ----- -0.088 RESID 16 (C): 2.483 0.519 2.474 -4.502 4.124 -1.117 RESID 17 (P): ----- 0.125 2.604 2.237 0.131 ----- RESID 18 (Y): 1.923 -0.215 2.870 4.915 2.319 -0.088 RESID 19 (C): 5.973 -0.767 2.173 8.405 3.626 -0.089 RESID 20 (A): -3.241 -0.017 1.678 1.572 -1.130 -1.425 RESID 21 (R): 0.342 0.137 ----- -1.313 0.409 -0.420 RESID 22 (A): 2.873 0.314 -1.403 0.739 1.292 -0.653 RESID 23 (K): -2.098 -0.086 -0.689 2.236 -0.223 0.579 RESID 24 (A): -2.220 0.129 0.783 -0.079 -0.202 0.097 RESID 25 (L): 0.248 0.158 -0.915 -0.083 -1.246 -0.513 RESID 26 (L): -0.157 -0.172 0.135 0.719 -0.388 -0.379 RESID 27 (A): 0.361 0.022 2.822 1.235 -0.387 0.943 RESID 28 (R): 1.404 -0.060 1.093 0.888 -0.821 0.034 RESID 29 (K): -0.238 -0.236 0.498 -0.672 -0.917 0.098 RESID 30 (G): -1.490 ----- -0.688 -0.391 ----- 0.485 RESID 31 (A): 0.456 0.108 0.228 0.082 -0.592 -0.279 RESID 32 (E): 2.607 -0.135 1.088 0.487 -0.851 -0.176 RESID 33 (F): -4.988 -0.249 -1.118 0.146 -0.046 0.085 RESID 34 (N): -0.024 -0.036 -1.267 0.021 -1.325 0.533 RESID 35 (E): 1.349 0.269 -0.567 -1.459 0.154 0.073 RESID 36 (I): 9.163 -0.064 0.469 0.141 -1.502 1.246 RESID 37 (D): 0.678 0.272 1.153 0.621 -0.183 0.030 RESID 38 (A): 4.876 0.414 -2.672 -0.345 1.013 0.985 RESID 39 (S): 0.631 0.375 2.280 0.371 2.097 -0.232 RESID 40 (A): 3.437 -0.383 0.979 1.973 0.527 -0.862 RESID 41 (T): -4.510 0.452 0.966 -1.902 1.041 -0.449 RESID 42 (P): ----- -0.133 2.269 0.259 -0.243 ----- RESID 43 (E): -0.382 -0.090 1.227 1.645 -1.063 0.756 RESID 44 (L): 2.266 0.129 -0.526 -0.458 1.120 0.003 RESID 45 (R): 3.689 0.083 0.608 0.893 0.876 0.018 RESID 46 (A): -1.135 -0.014 0.261 0.289 -0.338 0.467 RESID 47 (E): 2.862 -0.009 -0.870 0.617 0.148 0.307 RESID 48 (M): 1.465 -1.361 2.680 1.498 0.250 0.227 RESID 49 (Q): 2.490 0.240 1.561 0.068 0.228 0.468 RESID 50 (E): 4.004 -0.122 1.182 0.650 -0.029 0.387 RESID 51 (R): -0.862 -0.415 1.101 2.895 -0.308 0.666 RESID 52 (S): -5.218 -0.419 -0.319 0.672 3.996 -0.344 RESID 53 (G): 3.603 ----- -1.043 1.310 ----- -0.154 RESID 54 (R): 0.681 0.542 -1.635 -1.847 4.633 -0.014 RESID 55 (N): -3.004 -0.208 0.531 -1.169 0.128 -0.283 RESID 56 (T): -5.166 0.188 -1.548 -3.517 1.321 -0.625 RESID 57 (F): 2.041 -0.456 0.371 2.517 4.289 1.691 RESID 58 (P): ----- 1.059 0.960 0.489 3.275 ----- RESID 59 (Q): -5.084 0.096 -0.035 0.274 1.098 -0.188 RESID 60 (I): -0.020 0.216 -0.320 1.589 1.397 0.945 RESID 61 (F): 4.433 0.144 0.070 0.074 -1.474 0.757 RESID 62 (I): 2.985 -0.171 -0.882 1.072 0.650 1.082 RESID 63 (G): -1.272 ----- 0.751 1.689 ----- 0.815 RESID 64 (S): 9.857 0.478 0.463 -0.737 0.825 0.507 RESID 65 (V): 6.032 -0.035 0.636 1.464 -0.830 1.092 RESID 66 (H): -22.327 0.579 ----- -1.090 0.738 0.496 RESID 67 (V): 3.606 -0.819 -0.946 3.116 -1.644 0.746 RESID 68 (G): -11.005 ----- -1.299 -3.638 ----- -2.201 RESID 69 (G): 3.889 ----- 1.190 -0.738 ----- 1.580 RESID 70 (S): -2.915 0.092 ----- 0.533 ----- -0.602 RESID 71 (D): ----- 0.116 1.082 0.525 -1.159 ----- RESID 72 (D): -0.270 -0.189 -0.768 0.672 0.458 -0.336 RESID 73 (L): -1.058 -0.004 -0.344 -0.078 0.262 -0.659 RESID 74 (Y): -0.765 -0.459 0.294 1.781 -0.146 -0.125 RESID 75 (A): -0.182 0.251 0.634 0.609 -0.590 0.555 RESID 76 (L): -2.058 0.198 0.256 -0.103 1.322 -0.783 RESID 77 (E): 1.941 0.627 0.518 -1.516 -1.077 -0.232 RESID 78 (D): 3.399 0.025 -0.027 0.592 -0.282 0.550 RESID 79 (E): -2.078 0.080 -0.893 -0.539 0.495 -0.106 RESID 80 (G): 1.366 ----- 2.080 1.330 ----- -0.029 RESID 81 (K): -2.096 -0.221 0.299 1.162 2.813 -0.145 RESID 82 (L): 3.969 -0.117 0.062 -0.498 -0.892 -0.365 RESID 83 (D): -0.851 0.032 0.852 1.047 -0.091 0.058 RESID 84 (S): -1.044 -0.024 1.668 0.893 -0.382 0.172 RESID 85 (L): 3.010 0.156 0.982 0.391 -0.701 0.276 RESID 86 (L): 5.543 -0.477 -0.514 1.248 0.250 0.293 RESID 87 (K): -3.340 0.132 1.113 0.056 0.002 -0.041 RESID 88 (T): -2.952 0.153 3.413 0.200 1.209 -0.057 RESID 89 (G): 1.924 ----- -0.724 1.688 ----- 1.261 RESID 90 (K): -6.199 -0.138 -1.788 0.363 1.718 -0.294 RESID 91 (L): 0.362 -0.068 -1.649 -2.089 0.763 0.064 DATA CS_STAT_INFO N RMS: 4.240 ppm Count: 84 Average Difference: -0.107 +/- 4.264 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 97 Average Difference: -0.074 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.288 ppm Count: 86 Average Difference: -0.340 +/- 1.250 ppm DATA CS_STAT_INFO CA RMS: 1.788 ppm Count: 89 Average Difference: -0.292 +/- 1.774 ppm DATA CS_STAT_INFO CB RMS: 1.498 ppm Count: 79 Average Difference: -0.415 +/- 1.449 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 84 Average Difference: -0.123 +/- 0.634 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.312 110.312 107.915 2.397 RESID 3 (G): C 174.169 174.169 173.469 0.700 RESID 3 (G): CA 45.475 45.475 44.721 0.754 RESID 3 (G): H 8.679 8.679 8.132 0.547 RESID 4 (S): N 115.617 115.617 118.237 -2.620 RESID 4 (S): HA 4.499 4.499 5.003 -0.504 RESID 4 (S): C 174.408 174.408 173.566 0.842 RESID 4 (S): CA 58.541 58.541 58.132 0.409 RESID 4 (S): CB 63.920 63.920 63.208 0.712 RESID 4 (S): H 8.237 8.237 8.389 -0.152 RESID 5 (M): N 121.390 121.390 121.381 0.009 RESID 5 (M): HA 4.702 4.702 5.079 -0.377 RESID 5 (M): C 176.122 176.122 174.057 2.065 RESID 5 (M): CA 55.600 55.600 54.688 0.912 RESID 5 (M): CB 34.357 34.357 34.438 -0.081 RESID 5 (M): H 8.309 8.309 8.202 0.107 RESID 6 (V): N 117.990 117.990 116.483 1.507 RESID 6 (V): HA 4.201 4.201 4.458 -0.257 RESID 6 (V): C 174.450 174.450 174.687 -0.237 RESID 6 (V): CA 61.418 61.418 60.433 0.985 RESID 6 (V): CB 32.585 32.585 33.671 -1.086 RESID 6 (V): H 8.175 8.175 8.158 0.017 RESID 7 (D): N 121.785 121.785 120.817 0.968 RESID 7 (D): HA 4.568 4.568 4.930 -0.362 RESID 7 (D): C 175.866 175.866 175.354 0.512 RESID 7 (D): CA 55.168 55.168 53.923 1.245 RESID 7 (D): CB 41.599 41.599 43.768 -2.169 RESID 7 (D): H 8.332 8.332 8.202 0.130 RESID 8 (V): N 124.023 124.023 121.972 2.051 RESID 8 (V): HA 4.998 4.998 4.864 0.134 RESID 8 (V): C 174.859 174.859 175.740 -0.881 RESID 8 (V): CA 61.461 61.461 61.835 -0.374 RESID 8 (V): CB 33.321 33.321 33.096 0.225 RESID 8 (V): H 8.658 8.658 8.395 0.263 RESID 9 (I): N 129.744 129.744 124.834 4.910 RESID 9 (I): HA 5.011 5.011 4.589 0.422 RESID 9 (I): C 174.323 174.323 174.101 0.222 RESID 9 (I): CA 59.697 59.697 60.560 -0.863 RESID 9 (I): CB 41.279 41.279 42.926 -1.647 RESID 9 (I): H 9.306 9.306 8.881 0.425 RESID 10 (I): N 123.657 123.657 122.223 1.434 RESID 10 (I): HA 5.399 5.399 5.267 0.132 RESID 10 (I): C 173.066 173.066 173.793 -0.727 RESID 10 (I): CA 58.489 58.489 59.139 -0.650 RESID 10 (I): CB 41.797 41.797 42.754 -0.957 RESID 10 (I): H 8.734 8.734 8.605 0.129 RESID 11 (Y): N 128.973 128.973 128.017 0.956 RESID 11 (Y): HA 5.687 5.687 4.810 0.877 RESID 11 (Y): C 176.756 176.756 174.697 2.059 RESID 11 (Y): CA 57.408 57.408 58.159 -0.751 RESID 11 (Y): CB 40.284 40.284 38.949 1.335 RESID 11 (Y): H 9.292 9.292 9.179 0.113 RESID 12 (T): N 112.725 112.725 116.320 -3.595 RESID 12 (T): HA 5.732 5.732 4.554 1.178 RESID 12 (T): C 172.866 172.866 173.173 -0.307 RESID 12 (T): CA 59.671 59.671 61.137 -1.466 RESID 12 (T): CB 72.735 72.735 70.918 1.817 RESID 12 (T): H 9.253 9.253 8.115 1.138 RESID 13 (R): N 116.857 116.857 121.230 -4.373 RESID 13 (R): HA 4.785 4.785 4.574 0.211 RESID 13 (R): C 173.407 173.407 175.280 -1.873 RESID 13 (R): CA 53.254 53.254 54.628 -1.374 RESID 13 (R): CB 31.597 31.597 29.620 1.977 RESID 13 (R): H 8.695 8.695 8.400 0.295 RESID 14 (P): HA 4.161 4.161 4.649 -0.488 RESID 14 (P): C 177.642 177.642 176.577 1.065 RESID 14 (P): CA 57.978 57.978 63.000 -5.022 RESID 14 (P): CB 30.197 30.197 30.089 0.108 RESID 15 (G): N 108.958 108.958 112.194 -3.236 RESID 15 (G): C 173.520 173.520 173.982 -0.462 RESID 15 (G): CA 46.033 46.033 45.422 0.611 RESID 15 (G): H 8.534 8.534 8.701 -0.167 RESID 16 (C): N 122.701 122.701 121.786 0.915 RESID 16 (C): HA 5.035 5.035 4.413 0.622 RESID 16 (C): C 175.994 175.994 173.238 2.756 RESID 16 (C): CA 55.218 55.218 59.804 -4.586 RESID 16 (C): CB 31.714 31.714 27.277 4.437 RESID 16 (C): H 7.476 7.476 8.871 -1.395 RESID 17 (P): HA 4.340 4.340 4.532 -0.192 RESID 17 (P): C 178.531 178.531 176.948 1.583 RESID 17 (P): CA 64.531 64.531 62.618 1.913 RESID 17 (P): CB 32.140 32.140 32.269 -0.129 RESID 18 (Y): N 121.799 121.799 119.266 2.533 RESID 18 (Y): HA 4.422 4.422 4.572 -0.150 RESID 18 (Y): C 178.508 178.508 175.833 2.675 RESID 18 (Y): CA 61.076 61.076 58.097 2.979 RESID 18 (Y): CB 38.433 38.433 36.570 1.863 RESID 18 (Y): H 8.148 8.148 8.889 -0.741 RESID 19 (C): N 122.966 122.966 117.159 5.807 RESID 19 (C): HA 4.002 4.002 4.755 -0.753 RESID 19 (C): C 177.642 177.642 175.636 2.006 RESID 19 (C): CA 64.471 64.471 56.079 8.392 RESID 19 (C): CB 31.017 31.017 28.294 2.723 RESID 19 (C): H 7.833 7.833 7.862 -0.029 RESID 20 (A): N 121.738 121.738 125.215 -3.477 RESID 20 (A): HA 4.150 4.150 3.867 0.283 RESID 20 (A): C 180.531 180.531 178.976 1.555 RESID 20 (A): CA 55.584 55.584 55.340 0.244 RESID 20 (A): CB 18.029 18.029 18.352 -0.323 RESID 20 (A): H 7.080 7.080 8.248 -1.168 RESID 21 (R): N 119.812 119.812 118.927 0.885 RESID 21 (R): HA 4.242 4.242 4.012 0.230 RESID 21 (R): CA 57.925 57.925 59.546 -1.621 RESID 21 (R): CB 29.868 29.868 29.242 0.626 RESID 21 (R): H 8.039 8.039 8.380 -0.341 RESID 22 (A): N 124.459 124.459 121.118 3.341 RESID 22 (A): HA 4.140 4.140 3.923 0.217 RESID 22 (A): C 178.267 178.267 179.276 -1.009 RESID 22 (A): CA 55.671 55.671 55.023 0.648 RESID 22 (A): CB 19.225 19.225 17.900 1.325 RESID 22 (A): H 7.768 7.768 7.929 -0.161 RESID 23 (K): N 116.014 116.014 118.416 -2.402 RESID 23 (K): HA 3.301 3.301 3.393 -0.092 RESID 23 (K): C 177.995 177.995 178.678 -0.683 RESID 23 (K): CA 60.722 60.722 58.337 2.385 RESID 23 (K): CB 31.650 31.650 31.785 -0.135 RESID 23 (K): H 7.984 7.984 7.365 0.619 RESID 24 (A): N 120.042 120.042 122.647 -2.605 RESID 24 (A): HA 4.210 4.210 4.046 0.164 RESID 24 (A): C 180.610 180.610 179.624 0.986 RESID 24 (A): CA 54.865 54.865 55.095 -0.230 RESID 24 (A): CB 17.936 17.936 18.070 -0.134 RESID 24 (A): H 8.040 8.040 8.209 -0.169 RESID 25 (L): N 119.514 119.514 120.098 -0.584 RESID 25 (L): HA 4.152 4.152 3.866 0.286 RESID 25 (L): C 177.834 177.834 178.699 -0.865 RESID 25 (L): CA 57.688 57.688 58.288 -0.600 RESID 25 (L): CB 40.735 40.735 41.754 -1.019 RESID 25 (L): H 7.150 7.150 7.392 -0.242 RESID 26 (L): N 117.253 117.253 118.268 -1.015 RESID 26 (L): HA 3.753 3.753 3.793 -0.040 RESID 26 (L): C 178.553 178.553 178.982 -0.429 RESID 26 (L): CA 58.475 58.475 58.041 0.434 RESID 26 (L): CB 41.064 41.064 41.205 -0.141 RESID 26 (L): H 7.576 7.576 7.567 0.009 RESID 27 (A): N 119.606 119.606 120.914 -1.308 RESID 27 (A): HA 4.341 4.341 4.152 0.189 RESID 27 (A): C 182.219 182.219 180.398 1.821 RESID 27 (A): CA 55.326 55.326 54.913 0.413 RESID 27 (A): CB 18.108 18.108 18.344 -0.236 RESID 27 (A): H 8.629 8.629 8.414 0.215 RESID 28 (R): N 121.081 121.081 120.149 0.932 RESID 28 (R): HA 4.165 4.165 4.118 0.047 RESID 28 (R): C 178.659 178.659 178.303 0.356 RESID 28 (R): CA 59.181 59.181 58.480 0.701 RESID 28 (R): CB 29.920 29.920 30.387 -0.467 RESID 28 (R): H 7.992 7.992 8.237 -0.245 RESID 29 (K): N 115.790 115.790 115.913 -0.123 RESID 29 (K): HA 4.234 4.234 4.330 -0.096 RESID 29 (K): C 176.666 176.666 176.460 0.206 RESID 29 (K): CA 54.945 54.945 56.186 -1.241 RESID 29 (K): CB 31.441 31.441 32.443 -1.002 RESID 29 (K): H 7.663 7.663 7.875 -0.212 RESID 30 (G): N 107.767 107.767 107.825 -0.058 RESID 30 (G): C 174.014 174.014 174.953 -0.939 RESID 30 (G): CA 45.405 45.405 45.715 -0.310 RESID 30 (G): H 7.930 7.930 7.510 0.420 RESID 31 (A): N 122.192 122.192 121.304 0.888 RESID 31 (A): HA 4.503 4.503 4.271 0.232 RESID 31 (A): C 176.691 176.691 176.336 0.355 RESID 31 (A): CA 51.631 51.631 52.320 -0.689 RESID 31 (A): CB 19.938 19.938 20.020 -0.083 RESID 31 (A): H 7.844 7.844 7.702 0.142 RESID 32 (E): N 123.903 123.903 120.189 3.714 RESID 32 (E): HA 4.235 4.235 4.447 -0.212 RESID 32 (E): C 176.080 176.080 175.239 0.841 RESID 32 (E): CA 55.735 55.735 55.192 0.543 RESID 32 (E): CB 29.777 29.777 31.581 -1.804 RESID 32 (E): H 8.337 8.337 8.468 -0.131 RESID 33 (F): N 116.634 116.634 119.567 -2.933 RESID 33 (F): HA 5.232 5.232 5.334 -0.102 RESID 33 (F): C 173.397 173.397 173.986 -0.589 RESID 33 (F): CA 55.221 55.221 55.897 -0.676 RESID 33 (F): CB 41.508 41.508 41.494 0.014 RESID 33 (F): H 7.640 7.640 7.739 -0.099 RESID 34 (N): N 120.133 120.133 119.895 0.238 RESID 34 (N): HA 4.971 4.971 4.955 0.016 RESID 34 (N): C 173.199 173.199 174.129 -0.930 RESID 34 (N): CA 52.180 52.180 52.178 0.002 RESID 34 (N): CB 39.840 39.840 41.362 -1.522 RESID 34 (N): H 8.921 8.921 8.545 0.376 RESID 35 (E): N 126.204 126.204 123.510 2.694 RESID 35 (E): HA 5.178 5.178 4.981 0.197 RESID 35 (E): C 175.185 175.185 175.869 -0.684 RESID 35 (E): CA 54.551 54.551 55.709 -1.158 RESID 35 (E): CB 31.437 31.437 31.521 -0.084 RESID 35 (E): H 8.758 8.758 8.684 0.074 RESID 36 (I): N 130.012 130.012 122.865 7.147 RESID 36 (I): HA 4.161 4.161 4.127 0.034 RESID 36 (I): C 174.987 174.987 174.513 0.474 RESID 36 (I): CA 60.183 60.183 60.010 0.173 RESID 36 (I): CB 40.273 40.273 40.008 0.265 RESID 36 (I): H 9.080 9.080 7.946 1.134 RESID 37 (D): N 125.921 125.921 129.680 -3.759 RESID 37 (D): HA 5.002 5.002 4.536 0.466 RESID 37 (D): C 176.847 176.847 175.658 1.189 RESID 37 (D): CA 52.878 52.878 55.109 -2.231 RESID 37 (D): CB 39.290 39.290 40.374 -1.084 RESID 37 (D): H 8.515 8.515 8.605 -0.090 RESID 38 (A): N 130.525 130.525 126.105 4.420 RESID 38 (A): HA 4.658 4.658 4.537 0.121 RESID 38 (A): C 175.507 175.507 177.499 -1.992 RESID 38 (A): CA 51.920 51.920 51.760 0.160 RESID 38 (A): CB 20.612 20.612 20.716 -0.104 RESID 38 (A): H 8.845 8.845 7.772 1.073 RESID 39 (S): N 111.653 111.653 111.984 -0.331 RESID 39 (S): HA 4.425 4.425 4.206 0.219 RESID 39 (S): C 176.988 176.988 174.239 2.749 RESID 39 (S): CA 59.504 59.504 59.537 -0.033 RESID 39 (S): CB 64.768 64.768 61.992 2.776 RESID 39 (S): H 8.727 8.727 8.959 -0.232 RESID 40 (A): N 124.164 124.164 121.695 2.469 RESID 40 (A): HA 4.229 4.229 4.547 -0.318 RESID 40 (A): C 178.039 178.039 176.960 1.079 RESID 40 (A): CA 54.847 54.847 52.456 2.391 RESID 40 (A): CB 20.378 20.378 20.479 -0.101 RESID 40 (A): H 7.543 7.543 8.367 -0.824 RESID 41 (T): N 106.060 106.060 113.245 -7.185 RESID 41 (T): HA 5.006 5.006 4.874 0.132 RESID 41 (T): C 173.200 173.200 173.060 0.140 RESID 41 (T): CA 57.856 57.856 58.021 -0.165 RESID 41 (T): CB 70.541 70.541 70.235 0.306 RESID 41 (T): H 7.162 7.162 7.618 -0.456 RESID 42 (P): HA 4.325 4.325 4.423 -0.098 RESID 42 (P): C 179.534 179.534 178.014 1.520 RESID 42 (P): CA 64.807 64.807 64.725 0.082 RESID 42 (P): CB 31.741 31.741 32.059 -0.318 RESID 43 (E): N 118.723 118.723 118.997 -0.274 RESID 43 (E): HA 4.108 4.108 4.213 -0.105 RESID 43 (E): C 179.692 179.692 178.741 0.951 RESID 43 (E): CA 60.721 60.721 58.450 2.271 RESID 43 (E): CB 28.551 28.551 29.538 -0.987 RESID 43 (E): H 9.124 9.124 8.179 0.945 RESID 44 (L): N 121.970 121.970 120.057 1.913 RESID 44 (L): HA 4.340 4.340 4.385 -0.045 RESID 44 (L): C 178.924 178.924 178.432 0.492 RESID 44 (L): CA 57.472 57.472 57.635 -0.163 RESID 44 (L): CB 42.432 42.432 42.289 0.143 RESID 44 (L): H 7.838 7.838 7.480 0.358 RESID 45 (R): N 122.130 122.130 117.875 4.255 RESID 45 (R): HA 4.093 4.093 3.991 0.102 RESID 45 (R): C 178.955 178.955 178.344 0.611 RESID 45 (R): CA 60.124 60.124 59.201 0.923 RESID 45 (R): CB 30.147 30.147 29.203 0.944 RESID 45 (R): H 7.762 7.762 7.764 -0.002 RESID 46 (A): N 121.165 121.165 121.546 -0.381 RESID 46 (A): HA 4.136 4.136 4.119 0.017 RESID 46 (A): C 179.912 179.912 179.396 0.516 RESID 46 (A): CA 54.945 54.945 54.725 0.220 RESID 46 (A): CB 17.712 17.712 18.059 -0.347 RESID 46 (A): H 8.160 8.160 7.876 0.284 RESID 47 (E): N 120.906 120.906 119.557 1.349 RESID 47 (E): HA 4.053 4.053 4.025 0.028 RESID 47 (E): C 178.039 178.039 178.944 -0.905 RESID 47 (E): CA 59.500 59.500 59.268 0.232 RESID 47 (E): CB 29.811 29.811 29.570 0.241 RESID 47 (E): H 7.918 7.918 7.782 0.136 RESID 48 (M): N 118.645 118.645 116.873 1.772 RESID 48 (M): HA 2.897 2.897 4.206 -1.309 RESID 48 (M): C 180.282 180.282 178.497 1.785 RESID 48 (M): CA 59.540 59.540 58.353 1.187 RESID 48 (M): CB 33.502 33.502 32.630 0.872 RESID 48 (M): H 8.047 8.047 7.554 0.493 RESID 49 (Q): N 122.104 122.104 119.486 2.618 RESID 49 (Q): HA 4.339 4.339 4.109 0.230 RESID 49 (Q): C 178.780 178.780 177.206 1.574 RESID 49 (Q): CA 58.744 58.744 58.676 0.068 RESID 49 (Q): CB 28.238 28.238 28.453 -0.215 RESID 49 (Q): H 8.237 8.237 8.073 0.164 RESID 50 (E): N 121.947 121.947 119.796 2.151 RESID 50 (E): HA 3.969 3.969 4.053 -0.084 RESID 50 (E): C 178.863 178.863 178.081 0.782 RESID 50 (E): CA 59.131 59.131 58.973 0.158 RESID 50 (E): CB 29.719 29.719 29.596 0.123 RESID 50 (E): H 8.659 8.659 7.769 0.890 RESID 51 (R): N 115.832 115.832 116.330 -0.498 RESID 51 (R): HA 4.060 4.060 4.334 -0.274 RESID 51 (R): C 177.748 177.748 175.794 1.954 RESID 51 (R): CA 58.480 58.480 55.901 2.579 RESID 51 (R): CB 31.158 31.158 30.758 0.400 RESID 51 (R): H 8.231 8.231 7.919 0.312 RESID 52 (S): N 109.790 109.790 112.847 -3.057 RESID 52 (S): HA 3.759 3.759 4.178 -0.419 RESID 52 (S): C 174.149 174.149 174.805 -0.656 RESID 52 (S): CA 58.883 58.883 58.465 0.417 RESID 52 (S): CB 66.744 66.744 61.598 5.146 RESID 52 (S): H 8.032 8.032 8.248 -0.216 RESID 53 (G): N 112.524 112.524 109.088 3.436 RESID 53 (G): C 173.690 173.690 174.540 -0.850 RESID 53 (G): CA 46.093 46.093 44.609 1.484 RESID 53 (G): H 8.239 8.239 8.304 -0.065 RESID 54 (R): N 119.453 119.453 118.908 0.545 RESID 54 (R): HA 4.653 4.653 3.975 0.678 RESID 54 (R): C 174.144 174.144 175.627 -1.483 RESID 54 (R): CA 54.660 54.660 56.717 -2.057 RESID 54 (R): CB 35.255 35.255 30.623 4.632 RESID 54 (R): H 8.309 8.309 8.336 -0.027 RESID 55 (N): N 112.521 112.521 115.763 -3.242 RESID 55 (N): HA 4.693 4.693 4.814 -0.121 RESID 55 (N): C 175.197 175.197 175.112 0.085 RESID 55 (N): CA 51.681 51.681 53.045 -1.364 RESID 55 (N): CB 39.468 39.468 39.076 0.392 RESID 55 (N): H 8.154 8.154 8.468 -0.314 RESID 56 (T): N 107.919 107.919 113.200 -5.281 RESID 56 (T): HA 4.356 4.356 4.115 0.241 RESID 56 (T): C 172.477 172.477 174.170 -1.693 RESID 56 (T): CA 59.438 59.438 62.764 -3.326 RESID 56 (T): CB 70.636 70.636 69.286 1.350 RESID 56 (T): H 6.778 6.778 7.388 -0.610 RESID 57 (F): N 117.789 117.789 117.353 0.436 RESID 57 (F): HA 4.725 4.725 4.968 -0.243 RESID 57 (F): C 174.241 174.241 173.256 0.985 RESID 57 (F): CA 55.088 55.088 53.093 1.995 RESID 57 (F): CB 43.506 43.506 38.539 4.966 RESID 57 (F): H 8.469 8.469 6.737 1.732 RESID 58 (P): HA 5.613 5.613 4.557 1.056 RESID 58 (P): C 177.062 177.062 175.778 1.284 RESID 58 (P): CA 63.182 63.182 62.867 0.315 RESID 58 (P): CB 36.461 36.461 32.961 3.500 RESID 59 (Q): N 112.113 112.113 117.051 -4.938 RESID 59 (Q): HA 4.820 4.820 4.969 -0.149 RESID 59 (Q): C 175.655 175.655 175.905 -0.250 RESID 59 (Q): CA 55.168 55.168 54.699 0.469 RESID 59 (Q): CB 31.479 31.479 30.576 0.903 RESID 59 (Q): H 8.041 8.041 8.087 -0.046 RESID 60 (I): N 123.134 123.134 123.135 -0.001 RESID 60 (I): HA 4.958 4.958 4.686 0.272 RESID 60 (I): C 174.350 174.350 174.431 -0.081 RESID 60 (I): CA 61.174 61.174 59.335 1.839 RESID 60 (I): CB 40.828 40.828 39.467 1.361 RESID 60 (I): H 8.940 8.940 7.780 1.160 RESID 61 (F): N 128.163 128.163 123.630 4.533 RESID 61 (F): HA 5.393 5.393 4.779 0.614 RESID 61 (F): C 174.659 174.659 174.425 0.234 RESID 61 (F): CA 56.646 56.646 56.759 -0.113 RESID 61 (F): CB 41.735 41.735 43.026 -1.291 RESID 61 (F): H 9.645 9.645 9.092 0.553 RESID 62 (I): N 122.592 122.592 119.358 3.234 RESID 62 (I): HA 4.630 4.630 4.827 -0.197 RESID 62 (I): C 175.360 175.360 176.114 -0.754 RESID 62 (I): CA 61.008 61.008 59.714 1.294 RESID 62 (I): CB 39.569 39.569 39.369 0.200 RESID 62 (I): H 9.066 9.066 8.278 0.788 RESID 63 (G): N 116.263 116.263 118.996 -2.733 RESID 63 (G): C 175.630 175.630 174.346 1.284 RESID 63 (G): CA 47.253 47.253 46.477 0.776 RESID 63 (G): H 9.307 9.307 8.317 0.990 RESID 64 (S): N 122.053 122.053 119.419 2.634 RESID 64 (S): HA 4.566 4.566 4.717 -0.151 RESID 64 (S): C 173.891 173.891 173.823 0.068 RESID 64 (S): CA 59.071 59.071 57.673 1.398 RESID 64 (S): CB 63.895 63.895 63.418 0.477 RESID 64 (S): H 9.236 9.236 8.574 0.662 RESID 65 (V): N 124.553 124.553 122.080 2.473 RESID 65 (V): HA 4.077 4.077 4.428 -0.351 RESID 65 (V): C 175.294 175.294 174.381 0.913 RESID 65 (V): CA 62.735 62.735 60.855 1.880 RESID 65 (V): CB 33.078 33.078 34.693 -1.615 RESID 65 (V): H 8.494 8.494 7.814 0.680 RESID 66 (H): N 102.561 102.561 125.553 -22.992 RESID 66 (H): HA 4.362 4.362 4.560 -0.198 RESID 66 (H): CA 54.613 54.613 56.334 -1.721 RESID 66 (H): CB 30.941 30.941 31.157 -0.216 RESID 66 (H): H 8.966 8.966 8.671 0.295 RESID 67 (V): N 130.151 130.151 122.999 7.152 RESID 67 (V): HA 3.430 3.430 4.323 -0.893 RESID 67 (V): C 174.677 174.677 175.846 -1.169 RESID 67 (V): CA 64.029 64.029 61.145 2.884 RESID 67 (V): CB 32.426 32.426 35.443 -3.017 RESID 67 (V): H 8.214 8.214 7.263 0.951 RESID 68 (G): N 102.768 102.768 113.880 -11.112 RESID 68 (G): C 173.023 173.023 174.217 -1.194 RESID 68 (G): CA 43.780 43.780 47.373 -3.593 RESID 68 (G): H 6.436 6.436 8.934 -2.498 RESID 69 (G): N 110.061 110.061 106.843 3.218 RESID 69 (G): C 175.375 175.375 173.922 1.453 RESID 69 (G): CA 43.923 43.923 45.303 -1.379 RESID 69 (G): H 9.004 9.004 7.288 1.716 RESID 70 (S): N 113.592 113.592 117.257 -3.665 RESID 70 (S): HA 3.894 3.894 4.112 -0.218 RESID 70 (S): CA 62.816 62.816 61.881 0.935 RESID 70 (S): H 8.088 8.088 8.303 -0.215 RESID 71 (D): HA 4.404 4.404 4.128 0.276 RESID 71 (D): C 179.115 179.115 177.560 1.555 RESID 71 (D): CA 57.610 57.610 56.606 1.004 RESID 71 (D): CB 39.325 39.325 39.311 0.014 RESID 72 (D): N 119.325 119.325 120.139 -0.814 RESID 72 (D): HA 4.346 4.346 4.546 -0.200 RESID 72 (D): C 177.816 177.816 177.817 -0.001 RESID 72 (D): CA 57.213 57.213 56.805 0.408 RESID 72 (D): CB 41.409 41.409 41.295 0.114 RESID 72 (D): H 7.232 7.232 7.493 -0.261 RESID 73 (L): N 121.336 121.336 122.130 -0.794 RESID 73 (L): HA 3.773 3.773 3.875 -0.102 RESID 73 (L): C 177.957 177.957 177.961 -0.004 RESID 73 (L): CA 58.354 58.354 57.990 0.364 RESID 73 (L): CB 42.176 42.176 41.760 0.416 RESID 73 (L): H 7.789 7.789 8.258 -0.469 RESID 74 (Y): N 116.570 116.570 117.263 -0.693 RESID 74 (Y): HA 3.749 3.749 4.121 -0.372 RESID 74 (Y): C 178.275 178.275 177.299 0.976 RESID 74 (Y): CA 62.698 62.698 61.937 0.761 RESID 74 (Y): CB 37.511 37.511 38.008 -0.497 RESID 74 (Y): H 8.318 8.318 8.547 -0.229 RESID 75 (A): N 122.593 122.593 123.116 -0.523 RESID 75 (A): HA 4.255 4.255 3.946 0.309 RESID 75 (A): C 180.162 180.162 179.365 0.797 RESID 75 (A): CA 55.603 55.603 55.171 0.432 RESID 75 (A): CB 17.629 17.629 18.055 -0.426 RESID 75 (A): H 8.082 8.082 7.622 0.460 RESID 76 (L): N 116.647 116.647 117.820 -1.173 RESID 76 (L): HA 4.055 4.055 3.880 0.175 RESID 76 (L): C 179.538 179.538 179.440 0.098 RESID 76 (L): CA 57.856 57.856 57.873 -0.017 RESID 76 (L): CB 42.677 42.677 41.459 1.218 RESID 76 (L): H 7.389 7.389 7.889 -0.500 RESID 77 (E): N 121.342 121.342 118.558 2.784 RESID 77 (E): HA 4.597 4.597 3.949 0.648 RESID 77 (E): C 179.674 179.674 179.261 0.413 RESID 77 (E): CA 58.031 58.031 59.163 -1.132 RESID 77 (E): CB 28.117 28.117 28.869 -0.752 RESID 77 (E): H 7.461 7.461 7.525 -0.064 RESID 78 (D): N 123.339 123.339 119.027 4.312 RESID 78 (D): HA 4.451 4.451 4.569 -0.118 RESID 78 (D): C 178.412 178.412 178.213 0.199 RESID 78 (D): CA 57.470 57.470 56.344 1.126 RESID 78 (D): CB 40.544 40.544 40.947 -0.403 RESID 78 (D): H 8.650 8.650 8.012 0.638 RESID 79 (E): N 115.360 115.360 117.449 -2.089 RESID 79 (E): HA 4.332 4.332 4.249 0.083 RESID 79 (E): C 176.861 176.861 177.910 -1.049 RESID 79 (E): CA 56.315 56.315 57.315 -1.000 RESID 79 (E): CB 30.701 30.701 30.502 0.199 RESID 79 (E): H 7.791 7.791 8.122 -0.331 RESID 80 (G): N 108.851 108.851 106.467 2.384 RESID 80 (G): C 176.085 176.085 174.287 1.798 RESID 80 (G): CA 46.241 46.241 45.134 1.107 RESID 80 (G): H 8.078 8.078 8.163 -0.085 RESID 81 (K): N 116.858 116.858 119.272 -2.414 RESID 81 (K): HA 4.445 4.445 4.638 -0.193 RESID 81 (K): C 176.789 176.789 176.252 0.537 RESID 81 (K): CA 56.568 56.568 55.212 1.356 RESID 81 (K): CB 36.004 36.004 33.109 2.894 RESID 81 (K): H 8.216 8.216 8.096 0.120 RESID 82 (L): N 122.543 122.543 117.751 4.792 RESID 82 (L): HA 4.041 4.041 4.268 -0.227 RESID 82 (L): C 177.466 177.466 177.876 -0.410 RESID 82 (L): CA 57.497 57.497 57.598 -0.101 RESID 82 (L): CB 40.489 40.489 41.509 -1.020 RESID 82 (L): H 7.516 7.516 7.771 -0.255 RESID 83 (D): N 119.643 119.643 119.910 -0.267 RESID 83 (D): HA 4.306 4.306 4.318 -0.012 RESID 83 (D): C 178.744 178.744 177.583 1.161 RESID 83 (D): CA 58.738 58.738 57.486 1.252 RESID 83 (D): CB 39.954 39.954 40.158 -0.204 RESID 83 (D): H 8.662 8.662 8.650 0.012 RESID 84 (S): N 113.208 113.208 112.912 0.296 RESID 84 (S): HA 4.266 4.266 4.430 -0.164 RESID 84 (S): C 177.581 177.581 176.285 1.296 RESID 84 (S): CA 61.483 61.483 60.420 1.063 RESID 84 (S): CB 62.667 62.667 63.125 -0.458 RESID 84 (S): H 8.425 8.425 8.374 0.051 RESID 85 (L): N 126.393 126.393 124.096 2.297 RESID 85 (L): HA 4.355 4.355 4.258 0.097 RESID 85 (L): C 178.692 178.692 178.399 0.293 RESID 85 (L): CA 58.409 58.409 58.132 0.277 RESID 85 (L): CB 41.515 41.515 42.131 -0.616 RESID 85 (L): H 7.577 7.577 7.246 0.331 RESID 86 (L): N 117.833 117.833 114.146 3.687 RESID 86 (L): HA 3.883 3.883 4.311 -0.428 RESID 86 (L): C 177.470 177.470 178.315 -0.845 RESID 86 (L): CA 57.781 57.781 57.113 0.668 RESID 86 (L): CB 41.802 41.802 41.202 0.600 RESID 86 (L): H 8.406 8.406 8.610 -0.204 RESID 87 (K): N 113.997 113.997 117.433 -3.436 RESID 87 (K): HA 4.389 4.389 4.269 0.120 RESID 87 (K): C 178.282 178.282 176.930 1.352 RESID 87 (K): CA 58.334 58.334 58.181 0.153 RESID 87 (K): CB 33.913 33.913 33.185 0.728 RESID 87 (K): H 7.548 7.548 7.662 -0.114 RESID 88 (T): N 106.050 106.050 105.933 0.117 RESID 88 (T): HA 4.545 4.545 4.496 0.049 RESID 88 (T): C 176.566 176.566 174.070 2.496 RESID 88 (T): CA 62.396 62.396 62.245 0.151 RESID 88 (T): CB 72.438 72.438 72.082 0.356 RESID 88 (T): H 8.178 8.178 7.835 0.343 RESID 89 (G): N 112.811 112.811 111.751 1.060 RESID 89 (G): C 171.985 171.985 172.426 -0.441 RESID 89 (G): CA 46.816 46.816 45.064 1.752 RESID 89 (G): H 9.153 9.153 8.072 1.081 RESID 90 (K): N 117.650 117.650 122.563 -4.913 RESID 90 (K): HA 4.510 4.510 4.634 -0.124 RESID 90 (K): C 174.330 174.330 174.843 -0.513 RESID 90 (K): CA 54.609 54.609 54.265 0.344 RESID 90 (K): CB 35.701 35.701 35.895 -0.194 RESID 90 (K): H 7.940 7.940 8.211 -0.271 RESID 91 (L): N 123.149 123.149 119.519 3.630 RESID 91 (L): HA 4.469 4.469 4.674 -0.205 RESID 91 (L): C 175.848 175.848 177.187 -1.339 RESID 91 (L): CA 54.600 54.600 55.365 -0.765 RESID 91 (L): CB 43.011 43.011 42.150 0.861 RESID 91 (L): H 8.501 8.501 8.297 0.204 N HA C CA CB H RESID 4 (S): -2.620 -0.504 0.842 0.409 0.712 -0.152 RESID 5 (M): 0.009 -0.377 2.065 0.912 -0.081 0.107 RESID 6 (V): 1.507 -0.257 -0.237 0.985 -1.086 0.017 RESID 7 (D): 0.968 -0.362 0.512 1.245 -2.169 0.130 RESID 8 (V): 2.051 0.134 -0.881 -0.374 0.225 0.263 RESID 9 (I): 4.910 0.422 0.222 -0.863 -1.647 0.425 RESID 10 (I): 1.434 0.132 -0.727 -0.650 -0.957 0.129 RESID 11 (Y): 0.956 0.877 2.059 -0.751 1.335 0.113 RESID 12 (T): -3.595 1.178 -0.307 -1.466 1.817 1.138 RESID 13 (R): -4.373 0.211 -1.873 -1.374 1.977 0.295 RESID 14 (P): ----- -0.488 1.065 -5.022 0.108 ----- RESID 15 (G): -3.236 ----- -0.462 0.611 ----- -0.167 RESID 16 (C): 0.915 0.622 2.756 -4.586 4.437 -1.395 RESID 17 (P): ----- -0.192 1.583 1.913 -0.129 ----- RESID 18 (Y): 2.533 -0.150 2.675 2.979 1.863 -0.741 RESID 19 (C): 5.807 -0.753 2.006 8.392 2.723 -0.029 RESID 20 (A): -3.477 0.283 1.555 0.244 -0.323 -1.168 RESID 21 (R): 0.885 0.230 ----- -1.621 0.626 -0.341 RESID 22 (A): 3.341 0.217 -1.009 0.648 1.325 -0.161 RESID 23 (K): -2.402 -0.092 -0.683 2.385 -0.135 0.619 RESID 24 (A): -2.605 0.164 0.986 -0.230 -0.134 -0.169 RESID 25 (L): -0.584 0.286 -0.865 -0.600 -1.019 -0.242 RESID 26 (L): -1.015 -0.040 -0.429 0.434 -0.141 0.009 RESID 27 (A): -1.308 0.189 1.821 0.413 -0.236 0.215 RESID 28 (R): 0.932 0.047 0.356 0.701 -0.467 -0.245 RESID 29 (K): -0.123 -0.096 0.206 -1.241 -1.002 -0.212 RESID 30 (G): -0.058 ----- -0.939 -0.310 ----- 0.420 RESID 31 (A): 0.888 0.232 0.355 -0.689 -0.083 0.142 RESID 32 (E): 3.714 -0.212 0.841 0.543 -1.804 -0.131 RESID 33 (F): -2.933 -0.102 -0.589 -0.676 0.014 -0.099 RESID 34 (N): 0.238 0.016 -0.930 0.002 -1.522 0.376 RESID 35 (E): 2.694 0.197 -0.684 -1.158 -0.084 0.074 RESID 36 (I): 7.147 0.034 0.474 0.173 0.265 1.134 RESID 37 (D): -3.759 0.466 1.189 -2.231 -1.084 -0.090 RESID 38 (A): 4.420 0.121 -1.992 0.160 -0.104 1.073 RESID 39 (S): -0.331 0.219 2.749 -0.033 2.776 -0.232 RESID 40 (A): 2.469 -0.318 1.079 2.391 -0.101 -0.824 RESID 41 (T): -7.185 0.132 0.140 -0.165 0.306 -0.456 RESID 42 (P): ----- -0.098 1.520 0.082 -0.318 ----- RESID 43 (E): -0.274 -0.105 0.951 2.271 -0.987 0.945 RESID 44 (L): 1.913 -0.045 0.492 -0.163 0.143 0.358 RESID 45 (R): 4.255 0.102 0.611 0.923 0.944 -0.002 RESID 46 (A): -0.381 0.017 0.516 0.220 -0.347 0.284 RESID 47 (E): 1.349 0.028 -0.905 0.232 0.241 0.136 RESID 48 (M): 1.772 -1.309 1.785 1.187 0.872 0.493 RESID 49 (Q): 2.618 0.230 1.574 0.068 -0.215 0.164 RESID 50 (E): 2.151 -0.084 0.782 0.158 0.123 0.890 RESID 51 (R): -0.498 -0.274 1.954 2.579 0.400 0.312 RESID 52 (S): -3.057 -0.419 -0.656 0.417 5.146 -0.216 RESID 53 (G): 3.436 ----- -0.850 1.484 ----- -0.065 RESID 54 (R): 0.545 0.678 -1.483 -2.057 4.632 -0.027 RESID 55 (N): -3.242 -0.121 0.085 -1.364 0.392 -0.314 RESID 56 (T): -5.281 0.241 -1.693 -3.326 1.350 -0.610 RESID 57 (F): 0.436 -0.243 0.985 1.995 4.966 1.732 RESID 58 (P): ----- 1.056 1.284 0.315 3.500 ----- RESID 59 (Q): -4.938 -0.149 -0.250 0.469 0.903 -0.046 RESID 60 (I): -0.001 0.272 -0.081 1.839 1.361 1.160 RESID 61 (F): 4.533 0.614 0.234 -0.113 -1.291 0.553 RESID 62 (I): 3.234 -0.197 -0.754 1.294 0.200 0.788 RESID 63 (G): -2.733 ----- 1.284 0.776 ----- 0.990 RESID 64 (S): 2.634 -0.151 0.068 1.398 0.477 0.662 RESID 65 (V): 2.473 -0.351 0.913 1.880 -1.615 0.680 RESID 66 (H): -22.992 -0.198 ----- -1.721 -0.216 0.295 RESID 67 (V): 7.152 -0.893 -1.169 2.884 -3.017 0.951 RESID 68 (G): -11.112 ----- -1.194 -3.593 ----- -2.498 RESID 69 (G): 3.218 ----- 1.453 -1.379 ----- 1.716 RESID 70 (S): -3.665 -0.218 ----- 0.935 ----- -0.215 RESID 71 (D): ----- 0.276 1.555 1.004 0.014 ----- RESID 72 (D): -0.814 -0.200 -0.001 0.408 0.114 -0.261 RESID 73 (L): -0.794 -0.102 -0.004 0.364 0.416 -0.469 RESID 74 (Y): -0.693 -0.372 0.976 0.761 -0.497 -0.229 RESID 75 (A): -0.523 0.309 0.797 0.432 -0.426 0.460 RESID 76 (L): -1.173 0.175 0.098 -0.017 1.218 -0.500 RESID 77 (E): 2.784 0.648 0.413 -1.132 -0.752 -0.064 RESID 78 (D): 4.312 -0.118 0.199 1.126 -0.403 0.638 RESID 79 (E): -2.089 0.083 -1.049 -1.000 0.199 -0.331 RESID 80 (G): 2.384 ----- 1.798 1.107 ----- -0.085 RESID 81 (K): -2.414 -0.193 0.537 1.356 2.894 0.120 RESID 82 (L): 4.792 -0.227 -0.410 -0.101 -1.020 -0.255 RESID 83 (D): -0.267 -0.012 1.161 1.252 -0.204 0.012 RESID 84 (S): 0.296 -0.164 1.296 1.063 -0.458 0.051 RESID 85 (L): 2.297 0.097 0.293 0.277 -0.616 0.331 RESID 86 (L): 3.687 -0.428 -0.845 0.668 0.600 -0.204 RESID 87 (K): -3.436 0.120 1.352 0.153 0.728 -0.114 RESID 88 (T): 0.117 0.049 2.496 0.151 0.356 0.343 RESID 89 (G): 1.060 ----- -0.441 1.752 ----- 1.081 RESID 90 (K): -4.913 -0.124 -0.513 0.344 -0.194 -0.271 RESID 91 (L): 3.630 -0.205 -1.339 -0.765 0.861 0.204 DATA CS_STAT_INFO N RMS: 4.059 ppm Count: 84 Average Difference: -0.029 +/- 4.083 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 97 Average Difference: -0.053 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.180 ppm Count: 86 Average Difference: -0.366 +/- 1.128 ppm DATA CS_STAT_INFO CA RMS: 1.698 ppm Count: 89 Average Difference: -0.238 +/- 1.691 ppm DATA CS_STAT_INFO CB RMS: 1.551 ppm Count: 79 Average Difference: -0.338 +/- 1.523 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 84 Average Difference: -0.118 +/- 0.625 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.312 110.312 108.363 1.949 RESID 3 (G): C 174.169 174.169 174.488 -0.319 RESID 3 (G): CA 45.475 45.475 44.867 0.607 RESID 3 (G): H 8.679 8.679 8.306 0.373 RESID 4 (S): N 115.617 115.617 118.508 -2.891 RESID 4 (S): HA 4.499 4.499 4.889 -0.390 RESID 4 (S): C 174.408 174.408 174.403 0.005 RESID 4 (S): CA 58.541 58.541 58.224 0.317 RESID 4 (S): CB 63.920 63.920 64.428 -0.508 RESID 4 (S): H 8.237 8.237 8.442 -0.205 RESID 5 (M): N 121.390 121.390 117.661 3.729 RESID 5 (M): HA 4.702 4.702 4.743 -0.041 RESID 5 (M): C 176.122 176.122 174.607 1.515 RESID 5 (M): CA 55.600 55.600 54.948 0.652 RESID 5 (M): CB 34.357 34.357 34.072 0.285 RESID 5 (M): H 8.309 8.309 8.131 0.178 RESID 6 (V): N 117.990 117.990 121.203 -3.213 RESID 6 (V): HA 4.201 4.201 4.352 -0.151 RESID 6 (V): C 174.450 174.450 174.798 -0.348 RESID 6 (V): CA 61.418 61.418 61.741 -0.323 RESID 6 (V): CB 32.585 32.585 32.246 0.339 RESID 6 (V): H 8.175 8.175 8.226 -0.051 RESID 7 (D): N 121.785 121.785 120.670 1.115 RESID 7 (D): HA 4.568 4.568 4.815 -0.247 RESID 7 (D): C 175.866 175.866 174.658 1.208 RESID 7 (D): CA 55.168 55.168 53.478 1.690 RESID 7 (D): CB 41.599 41.599 44.263 -2.664 RESID 7 (D): H 8.332 8.332 8.339 -0.007 RESID 8 (V): N 124.023 124.023 121.460 2.563 RESID 8 (V): HA 4.998 4.998 5.052 -0.054 RESID 8 (V): C 174.859 174.859 175.648 -0.789 RESID 8 (V): CA 61.461 61.461 61.321 0.140 RESID 8 (V): CB 33.321 33.321 33.369 -0.048 RESID 8 (V): H 8.658 8.658 7.998 0.660 RESID 9 (I): N 129.744 129.744 124.812 4.932 RESID 9 (I): HA 5.011 5.011 4.562 0.449 RESID 9 (I): C 174.323 174.323 174.209 0.114 RESID 9 (I): CA 59.697 59.697 60.240 -0.544 RESID 9 (I): CB 41.279 41.279 42.639 -1.360 RESID 9 (I): H 9.306 9.306 8.783 0.523 RESID 10 (I): N 123.657 123.657 122.023 1.634 RESID 10 (I): HA 5.399 5.399 5.261 0.138 RESID 10 (I): C 173.066 173.066 173.962 -0.896 RESID 10 (I): CA 58.489 58.489 58.775 -0.286 RESID 10 (I): CB 41.797 41.797 42.635 -0.838 RESID 10 (I): H 8.734 8.734 8.772 -0.038 RESID 11 (Y): N 128.973 128.973 128.428 0.545 RESID 11 (Y): HA 5.687 5.687 4.708 0.979 RESID 11 (Y): C 176.756 176.756 174.465 2.291 RESID 11 (Y): CA 57.408 57.408 58.116 -0.708 RESID 11 (Y): CB 40.284 40.284 38.521 1.763 RESID 11 (Y): H 9.292 9.292 8.650 0.642 RESID 12 (T): N 112.725 112.725 116.866 -4.141 RESID 12 (T): HA 5.732 5.732 4.584 1.148 RESID 12 (T): C 172.866 172.866 173.099 -0.233 RESID 12 (T): CA 59.671 59.671 61.148 -1.477 RESID 12 (T): CB 72.735 72.735 70.869 1.866 RESID 12 (T): H 9.253 9.253 8.055 1.198 RESID 13 (R): N 116.857 116.857 123.203 -6.346 RESID 13 (R): HA 4.785 4.785 4.323 0.462 RESID 13 (R): C 173.407 173.407 175.851 -2.444 RESID 13 (R): CA 53.254 53.254 56.386 -3.132 RESID 13 (R): CB 31.597 31.597 29.970 1.627 RESID 13 (R): H 8.695 8.695 8.417 0.278 RESID 14 (P): HA 4.161 4.161 4.548 -0.387 RESID 14 (P): C 177.642 177.642 176.397 1.245 RESID 14 (P): CA 57.978 57.978 63.366 -5.388 RESID 14 (P): CB 30.197 30.197 32.742 -2.545 RESID 15 (G): N 108.958 108.958 106.573 2.385 RESID 15 (G): C 173.520 173.520 173.345 0.175 RESID 15 (G): CA 46.033 46.033 45.231 0.802 RESID 15 (G): H 8.534 8.534 7.840 0.694 RESID 16 (C): N 122.701 122.701 120.238 2.463 RESID 16 (C): HA 5.035 5.035 4.471 0.564 RESID 16 (C): C 175.994 175.994 173.449 2.545 RESID 16 (C): CA 55.218 55.218 59.116 -3.898 RESID 16 (C): CB 31.714 31.714 27.431 4.283 RESID 16 (C): H 7.476 7.476 8.378 -0.902 RESID 17 (P): HA 4.340 4.340 4.329 0.011 RESID 17 (P): C 178.531 178.531 175.651 2.880 RESID 17 (P): CA 64.531 64.531 62.840 1.691 RESID 17 (P): CB 32.140 32.140 31.899 0.241 RESID 18 (Y): N 121.799 121.799 119.507 2.292 RESID 18 (Y): HA 4.422 4.422 4.762 -0.340 RESID 18 (Y): C 178.508 178.508 175.839 2.669 RESID 18 (Y): CA 61.076 61.076 56.937 4.139 RESID 18 (Y): CB 38.433 38.433 37.055 1.378 RESID 18 (Y): H 8.148 8.148 8.712 -0.564 RESID 19 (C): N 122.966 122.966 118.552 4.414 RESID 19 (C): HA 4.002 4.002 4.689 -0.687 RESID 19 (C): C 177.642 177.642 175.426 2.216 RESID 19 (C): CA 64.471 64.471 55.946 8.525 RESID 19 (C): CB 31.017 31.017 26.865 4.152 RESID 19 (C): H 7.833 7.833 8.452 -0.619 RESID 20 (A): N 121.738 121.738 125.064 -3.326 RESID 20 (A): HA 4.150 4.150 4.180 -0.030 RESID 20 (A): C 180.531 180.531 179.319 1.212 RESID 20 (A): CA 55.584 55.584 54.463 1.121 RESID 20 (A): CB 18.029 18.029 19.012 -0.983 RESID 20 (A): H 7.080 7.080 7.569 -0.489 RESID 21 (R): N 119.812 119.812 119.071 0.741 RESID 21 (R): HA 4.242 4.242 4.181 0.061 RESID 21 (R): CA 57.925 57.925 58.979 -1.054 RESID 21 (R): CB 29.868 29.868 29.521 0.347 RESID 21 (R): H 8.039 8.039 8.071 -0.032 RESID 22 (A): N 124.459 124.459 121.789 2.670 RESID 22 (A): HA 4.140 4.140 3.858 0.282 RESID 22 (A): C 178.267 178.267 179.609 -1.342 RESID 22 (A): CA 55.671 55.671 55.037 0.634 RESID 22 (A): CB 19.225 19.225 17.837 1.387 RESID 22 (A): H 7.768 7.768 8.386 -0.618 RESID 23 (K): N 116.014 116.014 117.264 -1.250 RESID 23 (K): HA 3.301 3.301 3.646 -0.345 RESID 23 (K): C 177.995 177.995 178.521 -0.526 RESID 23 (K): CA 60.722 60.722 57.929 2.793 RESID 23 (K): CB 31.650 31.650 31.915 -0.265 RESID 23 (K): H 7.984 7.984 7.456 0.528 RESID 24 (A): N 120.042 120.042 122.987 -2.945 RESID 24 (A): HA 4.210 4.210 4.067 0.143 RESID 24 (A): C 180.610 180.610 179.631 0.979 RESID 24 (A): CA 54.865 54.865 55.015 -0.150 RESID 24 (A): CB 17.936 17.936 17.989 -0.053 RESID 24 (A): H 8.040 8.040 7.681 0.359 RESID 25 (L): N 119.514 119.514 119.193 0.321 RESID 25 (L): HA 4.152 4.152 3.968 0.184 RESID 25 (L): C 177.834 177.834 178.629 -0.795 RESID 25 (L): CA 57.688 57.688 57.996 -0.308 RESID 25 (L): CB 40.735 40.735 41.900 -1.165 RESID 25 (L): H 7.150 7.150 7.306 -0.156 RESID 26 (L): N 117.253 117.253 117.726 -0.473 RESID 26 (L): HA 3.753 3.753 3.922 -0.169 RESID 26 (L): C 178.553 178.553 179.031 -0.478 RESID 26 (L): CA 58.475 58.475 57.798 0.677 RESID 26 (L): CB 41.064 41.064 41.313 -0.249 RESID 26 (L): H 7.576 7.576 7.302 0.274 RESID 27 (A): N 119.606 119.606 119.195 0.411 RESID 27 (A): HA 4.341 4.341 4.270 0.071 RESID 27 (A): C 182.219 182.219 178.699 3.520 RESID 27 (A): CA 55.326 55.326 54.090 1.236 RESID 27 (A): CB 18.108 18.108 18.703 -0.595 RESID 27 (A): H 8.629 8.629 8.109 0.520 RESID 28 (R): N 121.081 121.081 120.021 1.060 RESID 28 (R): HA 4.165 4.165 4.198 -0.033 RESID 28 (R): C 178.659 178.659 177.907 0.752 RESID 28 (R): CA 59.181 59.181 57.968 1.214 RESID 28 (R): CB 29.920 29.920 30.957 -1.038 RESID 28 (R): H 7.992 7.992 8.024 -0.032 RESID 29 (K): N 115.790 115.790 116.552 -0.762 RESID 29 (K): HA 4.234 4.234 4.444 -0.210 RESID 29 (K): C 176.666 176.666 176.593 0.073 RESID 29 (K): CA 54.945 54.945 55.574 -0.629 RESID 29 (K): CB 31.441 31.441 32.643 -1.202 RESID 29 (K): H 7.663 7.663 7.656 0.007 RESID 30 (G): N 107.767 107.767 108.583 -0.816 RESID 30 (G): C 174.014 174.014 174.905 -0.891 RESID 30 (G): CA 45.405 45.405 45.749 -0.344 RESID 30 (G): H 7.930 7.930 8.252 -0.322 RESID 31 (A): N 122.192 122.192 121.640 0.552 RESID 31 (A): HA 4.503 4.503 4.156 0.347 RESID 31 (A): C 176.691 176.691 176.679 0.012 RESID 31 (A): CA 51.631 51.631 52.453 -0.822 RESID 31 (A): CB 19.938 19.938 19.961 -0.023 RESID 31 (A): H 7.844 7.844 7.739 0.105 RESID 32 (E): N 123.903 123.903 120.521 3.382 RESID 32 (E): HA 4.235 4.235 4.355 -0.120 RESID 32 (E): C 176.080 176.080 174.946 1.134 RESID 32 (E): CA 55.735 55.735 55.759 -0.024 RESID 32 (E): CB 29.777 29.777 30.204 -0.427 RESID 32 (E): H 8.337 8.337 8.571 -0.234 RESID 33 (F): N 116.634 116.634 121.933 -5.299 RESID 33 (F): HA 5.232 5.232 5.500 -0.268 RESID 33 (F): C 173.397 173.397 174.323 -0.926 RESID 33 (F): CA 55.221 55.221 55.207 0.014 RESID 33 (F): CB 41.508 41.508 41.692 -0.184 RESID 33 (F): H 7.640 7.640 7.555 0.085 RESID 34 (N): N 120.133 120.133 119.699 0.434 RESID 34 (N): HA 4.971 4.971 4.923 0.048 RESID 34 (N): C 173.199 173.199 174.262 -1.063 RESID 34 (N): CA 52.180 52.180 51.951 0.229 RESID 34 (N): CB 39.840 39.840 41.244 -1.404 RESID 34 (N): H 8.921 8.921 8.409 0.512 RESID 35 (E): N 126.204 126.204 124.286 1.918 RESID 35 (E): HA 5.178 5.178 4.667 0.511 RESID 35 (E): C 175.185 175.185 175.874 -0.689 RESID 35 (E): CA 54.551 54.551 56.709 -2.158 RESID 35 (E): CB 31.437 31.437 31.070 0.367 RESID 35 (E): H 8.758 8.758 8.706 0.052 RESID 36 (I): N 130.012 130.012 121.642 8.370 RESID 36 (I): HA 4.161 4.161 4.146 0.015 RESID 36 (I): C 174.987 174.987 174.461 0.526 RESID 36 (I): CA 60.183 60.183 59.964 0.219 RESID 36 (I): CB 40.273 40.273 40.560 -0.288 RESID 36 (I): H 9.080 9.080 7.848 1.232 RESID 37 (D): N 125.921 125.921 128.488 -2.567 RESID 37 (D): HA 5.002 5.002 4.619 0.383 RESID 37 (D): C 176.847 176.847 175.472 1.375 RESID 37 (D): CA 52.878 52.878 54.299 -1.421 RESID 37 (D): CB 39.290 39.290 40.444 -1.154 RESID 37 (D): H 8.515 8.515 8.551 -0.036 RESID 38 (A): N 130.525 130.525 126.048 4.477 RESID 38 (A): HA 4.658 4.658 4.406 0.252 RESID 38 (A): C 175.507 175.507 177.827 -2.320 RESID 38 (A): CA 51.920 51.920 51.503 0.417 RESID 38 (A): CB 20.612 20.612 20.462 0.149 RESID 38 (A): H 8.845 8.845 7.975 0.870 RESID 39 (S): N 111.653 111.653 111.471 0.182 RESID 39 (S): HA 4.425 4.425 4.162 0.263 RESID 39 (S): C 176.988 176.988 174.267 2.721 RESID 39 (S): CA 59.504 59.504 59.363 0.141 RESID 39 (S): CB 64.768 64.768 62.410 2.358 RESID 39 (S): H 8.727 8.727 8.846 -0.119 RESID 40 (A): N 124.164 124.164 121.851 2.313 RESID 40 (A): HA 4.229 4.229 4.505 -0.276 RESID 40 (A): C 178.039 178.039 176.801 1.238 RESID 40 (A): CA 54.847 54.847 52.856 1.990 RESID 40 (A): CB 20.378 20.378 20.221 0.157 RESID 40 (A): H 7.543 7.543 8.324 -0.781 RESID 41 (T): N 106.060 106.060 113.408 -7.348 RESID 41 (T): HA 5.006 5.006 4.812 0.194 RESID 41 (T): C 173.200 173.200 172.944 0.256 RESID 41 (T): CA 57.856 57.856 58.849 -0.993 RESID 41 (T): CB 70.541 70.541 70.476 0.065 RESID 41 (T): H 7.162 7.162 7.573 -0.411 RESID 42 (P): HA 4.325 4.325 4.503 -0.178 RESID 42 (P): C 179.534 179.534 178.052 1.482 RESID 42 (P): CA 64.807 64.807 64.571 0.236 RESID 42 (P): CB 31.741 31.741 32.034 -0.293 RESID 43 (E): N 118.723 118.723 118.356 0.367 RESID 43 (E): HA 4.108 4.108 4.248 -0.140 RESID 43 (E): C 179.692 179.692 177.496 2.196 RESID 43 (E): CA 60.721 60.721 57.587 3.134 RESID 43 (E): CB 28.551 28.551 29.039 -0.488 RESID 43 (E): H 9.124 9.124 8.192 0.932 RESID 44 (L): N 121.970 121.970 118.269 3.701 RESID 44 (L): HA 4.340 4.340 4.501 -0.161 RESID 44 (L): C 178.924 178.924 178.460 0.464 RESID 44 (L): CA 57.472 57.472 57.061 0.411 RESID 44 (L): CB 42.432 42.432 42.558 -0.126 RESID 44 (L): H 7.838 7.838 7.361 0.477 RESID 45 (R): N 122.130 122.130 119.089 3.041 RESID 45 (R): HA 4.093 4.093 4.041 0.052 RESID 45 (R): C 178.955 178.955 178.321 0.634 RESID 45 (R): CA 60.124 60.124 59.298 0.826 RESID 45 (R): CB 30.147 30.147 29.690 0.457 RESID 45 (R): H 7.762 7.762 8.065 -0.303 RESID 46 (A): N 121.165 121.165 120.455 0.710 RESID 46 (A): HA 4.136 4.136 4.499 -0.363 RESID 46 (A): C 179.912 179.912 178.669 1.243 RESID 46 (A): CA 54.945 54.945 53.738 1.207 RESID 46 (A): CB 17.712 17.712 18.601 -0.889 RESID 46 (A): H 8.160 8.160 7.745 0.415 RESID 47 (E): N 120.906 120.906 119.565 1.341 RESID 47 (E): HA 4.053 4.053 4.203 -0.150 RESID 47 (E): C 178.039 178.039 178.673 -0.634 RESID 47 (E): CA 59.500 59.500 59.091 0.409 RESID 47 (E): CB 29.811 29.811 29.802 0.009 RESID 47 (E): H 7.918 7.918 8.034 -0.116 RESID 48 (M): N 118.645 118.645 115.126 3.519 RESID 48 (M): HA 2.897 2.897 4.480 -1.583 RESID 48 (M): C 180.282 180.282 177.769 2.513 RESID 48 (M): CA 59.540 59.540 57.862 1.678 RESID 48 (M): CB 33.502 33.502 32.604 0.898 RESID 48 (M): H 8.047 8.047 7.549 0.498 RESID 49 (Q): N 122.104 122.104 119.624 2.480 RESID 49 (Q): HA 4.339 4.339 4.076 0.263 RESID 49 (Q): C 178.780 178.780 177.209 1.571 RESID 49 (Q): CA 58.744 58.744 58.077 0.667 RESID 49 (Q): CB 28.238 28.238 28.200 0.039 RESID 49 (Q): H 8.237 8.237 7.707 0.530 RESID 50 (E): N 121.947 121.947 119.314 2.633 RESID 50 (E): HA 3.969 3.969 4.224 -0.255 RESID 50 (E): C 178.863 178.863 177.843 1.020 RESID 50 (E): CA 59.131 59.131 57.710 1.421 RESID 50 (E): CB 29.719 29.719 29.742 -0.023 RESID 50 (E): H 8.659 8.659 7.779 0.880 RESID 51 (R): N 115.832 115.832 118.816 -2.984 RESID 51 (R): HA 4.060 4.060 4.418 -0.358 RESID 51 (R): C 177.748 177.748 176.299 1.449 RESID 51 (R): CA 58.480 58.480 54.812 3.668 RESID 51 (R): CB 31.158 31.158 30.145 1.013 RESID 51 (R): H 8.231 8.231 7.797 0.434 RESID 52 (S): N 109.790 109.790 114.964 -5.174 RESID 52 (S): HA 3.759 3.759 4.306 -0.547 RESID 52 (S): C 174.149 174.149 174.533 -0.384 RESID 52 (S): CA 58.883 58.883 60.079 -1.196 RESID 52 (S): CB 66.744 66.744 63.371 3.373 RESID 52 (S): H 8.032 8.032 7.433 0.599 RESID 53 (G): N 112.524 112.524 113.554 -1.030 RESID 53 (G): C 173.690 173.690 174.507 -0.817 RESID 53 (G): CA 46.093 46.093 45.925 0.168 RESID 53 (G): H 8.239 8.239 8.532 -0.293 RESID 54 (R): N 119.453 119.453 121.153 -1.700 RESID 54 (R): HA 4.653 4.653 4.309 0.344 RESID 54 (R): C 174.144 174.144 176.185 -2.041 RESID 54 (R): CA 54.660 54.660 55.920 -1.260 RESID 54 (R): CB 35.255 35.255 30.577 4.678 RESID 54 (R): H 8.309 8.309 8.447 -0.138 RESID 55 (N): N 112.521 112.521 112.382 0.139 RESID 55 (N): HA 4.693 4.693 4.376 0.317 RESID 55 (N): C 175.197 175.197 174.576 0.621 RESID 55 (N): CA 51.681 51.681 53.566 -1.885 RESID 55 (N): CB 39.468 39.468 37.229 2.239 RESID 55 (N): H 8.154 8.154 8.429 -0.275 RESID 56 (T): N 107.919 107.919 108.628 -0.709 RESID 56 (T): HA 4.356 4.356 4.124 0.232 RESID 56 (T): C 172.477 172.477 174.046 -1.569 RESID 56 (T): CA 59.438 59.438 63.355 -3.917 RESID 56 (T): CB 70.636 70.636 69.721 0.915 RESID 56 (T): H 6.778 6.778 7.410 -0.632 RESID 57 (F): N 117.789 117.789 115.919 1.870 RESID 57 (F): HA 4.725 4.725 5.138 -0.413 RESID 57 (F): C 174.241 174.241 173.643 0.598 RESID 57 (F): CA 55.088 55.088 53.195 1.893 RESID 57 (F): CB 43.506 43.506 39.420 4.086 RESID 57 (F): H 8.469 8.469 6.821 1.648 RESID 58 (P): HA 5.613 5.613 4.515 1.098 RESID 58 (P): C 177.062 177.062 176.256 0.806 RESID 58 (P): CA 63.182 63.182 62.699 0.483 RESID 58 (P): CB 36.461 36.461 33.061 3.400 RESID 59 (Q): N 112.113 112.113 116.227 -4.114 RESID 59 (Q): HA 4.820 4.820 4.742 0.078 RESID 59 (Q): C 175.655 175.655 175.503 0.152 RESID 59 (Q): CA 55.168 55.168 54.255 0.913 RESID 59 (Q): CB 31.479 31.479 31.047 0.432 RESID 59 (Q): H 8.041 8.041 8.143 -0.102 RESID 60 (I): N 123.134 123.134 120.565 2.569 RESID 60 (I): HA 4.958 4.958 5.012 -0.054 RESID 60 (I): C 174.350 174.350 174.430 -0.080 RESID 60 (I): CA 61.174 61.174 59.266 1.908 RESID 60 (I): CB 40.828 40.828 40.582 0.246 RESID 60 (I): H 8.940 8.940 7.899 1.041 RESID 61 (F): N 128.163 128.163 123.913 4.250 RESID 61 (F): HA 5.393 5.393 5.253 0.141 RESID 61 (F): C 174.659 174.659 174.999 -0.340 RESID 61 (F): CA 56.646 56.646 56.471 0.175 RESID 61 (F): CB 41.735 41.735 41.908 -0.173 RESID 61 (F): H 9.645 9.645 9.164 0.481 RESID 62 (I): N 122.592 122.592 118.806 3.786 RESID 62 (I): HA 4.630 4.630 4.823 -0.193 RESID 62 (I): C 175.360 175.360 176.737 -1.377 RESID 62 (I): CA 61.008 61.008 59.395 1.613 RESID 62 (I): CB 39.569 39.569 39.534 0.035 RESID 62 (I): H 9.066 9.066 7.883 1.183 RESID 63 (G): N 116.263 116.263 117.528 -1.265 RESID 63 (G): C 175.630 175.630 174.808 0.822 RESID 63 (G): CA 47.253 47.253 45.887 1.366 RESID 63 (G): H 9.307 9.307 8.745 0.562 RESID 64 (S): N 122.053 122.053 111.350 10.703 RESID 64 (S): HA 4.566 4.566 4.193 0.373 RESID 64 (S): C 173.891 173.891 173.894 -0.003 RESID 64 (S): CA 59.071 59.071 59.371 -0.300 RESID 64 (S): CB 63.895 63.895 62.743 1.152 RESID 64 (S): H 9.236 9.236 8.696 0.540 RESID 65 (V): N 124.553 124.553 119.697 4.856 RESID 65 (V): HA 4.077 4.077 4.292 -0.215 RESID 65 (V): C 175.294 175.294 174.741 0.553 RESID 65 (V): CA 62.735 62.735 60.554 2.181 RESID 65 (V): CB 33.078 33.078 34.221 -1.143 RESID 65 (V): H 8.494 8.494 7.521 0.973 RESID 66 (H): N 102.561 102.561 123.983 -21.422 RESID 66 (H): HA 4.362 4.362 3.902 0.460 RESID 66 (H): CA 54.613 54.613 56.077 -1.464 RESID 66 (H): CB 30.941 30.941 30.392 0.549 RESID 66 (H): H 8.966 8.966 8.484 0.482 RESID 67 (V): N 130.151 130.151 125.587 4.564 RESID 67 (V): HA 3.430 3.430 4.281 -0.851 RESID 67 (V): C 174.677 174.677 175.809 -1.132 RESID 67 (V): CA 64.029 64.029 60.920 3.109 RESID 67 (V): CB 32.426 32.426 34.694 -2.268 RESID 67 (V): H 8.214 8.214 7.485 0.729 RESID 68 (G): N 102.768 102.768 113.611 -10.843 RESID 68 (G): C 173.023 173.023 174.514 -1.491 RESID 68 (G): CA 43.780 43.780 47.094 -3.314 RESID 68 (G): H 6.436 6.436 8.698 -2.262 RESID 69 (G): N 110.061 110.061 106.708 3.353 RESID 69 (G): C 175.375 175.375 174.884 0.491 RESID 69 (G): CA 43.923 43.923 44.726 -0.803 RESID 69 (G): H 9.004 9.004 7.458 1.546 RESID 70 (S): N 113.592 113.592 117.518 -3.926 RESID 70 (S): HA 3.894 3.894 3.853 0.041 RESID 70 (S): CA 62.816 62.816 62.441 0.374 RESID 70 (S): H 8.088 8.088 8.696 -0.608 RESID 71 (D): HA 4.404 4.404 4.150 0.254 RESID 71 (D): C 179.115 179.115 177.937 1.178 RESID 71 (D): CA 57.610 57.610 56.855 0.755 RESID 71 (D): CB 39.325 39.325 40.445 -1.120 RESID 72 (D): N 119.325 119.325 119.677 -0.352 RESID 72 (D): HA 4.346 4.346 4.528 -0.182 RESID 72 (D): C 177.816 177.816 178.686 -0.870 RESID 72 (D): CA 57.213 57.213 56.576 0.637 RESID 72 (D): CB 41.409 41.409 40.982 0.427 RESID 72 (D): H 7.232 7.232 7.696 -0.464 RESID 73 (L): N 121.336 121.336 122.177 -0.841 RESID 73 (L): HA 3.773 3.773 3.789 -0.016 RESID 73 (L): C 177.957 177.957 178.305 -0.348 RESID 73 (L): CA 58.354 58.354 58.384 -0.030 RESID 73 (L): CB 42.176 42.176 41.923 0.253 RESID 73 (L): H 7.789 7.789 8.487 -0.698 RESID 74 (Y): N 116.570 116.570 117.416 -0.846 RESID 74 (Y): HA 3.749 3.749 4.063 -0.314 RESID 74 (Y): C 178.275 178.275 177.698 0.577 RESID 74 (Y): CA 62.698 62.698 61.320 1.378 RESID 74 (Y): CB 37.511 37.511 37.668 -0.157 RESID 74 (Y): H 8.318 8.318 8.362 -0.044 RESID 75 (A): N 122.593 122.593 121.958 0.635 RESID 75 (A): HA 4.255 4.255 3.965 0.290 RESID 75 (A): C 180.162 180.162 179.258 0.904 RESID 75 (A): CA 55.603 55.603 55.087 0.516 RESID 75 (A): CB 17.629 17.629 18.162 -0.533 RESID 75 (A): H 8.082 8.082 7.501 0.581 RESID 76 (L): N 116.647 116.647 117.795 -1.148 RESID 76 (L): HA 4.055 4.055 3.905 0.150 RESID 76 (L): C 179.538 179.538 179.017 0.521 RESID 76 (L): CA 57.856 57.856 57.711 0.145 RESID 76 (L): CB 42.677 42.677 41.321 1.356 RESID 76 (L): H 7.389 7.389 7.991 -0.602 RESID 77 (E): N 121.342 121.342 118.734 2.608 RESID 77 (E): HA 4.597 4.597 4.019 0.578 RESID 77 (E): C 179.674 179.674 178.463 1.211 RESID 77 (E): CA 58.031 58.031 59.400 -1.369 RESID 77 (E): CB 28.117 28.117 29.023 -0.906 RESID 77 (E): H 7.461 7.461 8.034 -0.573 RESID 78 (D): N 123.339 123.339 118.851 4.488 RESID 78 (D): HA 4.451 4.451 4.476 -0.025 RESID 78 (D): C 178.412 178.412 178.149 0.263 RESID 78 (D): CA 57.470 57.470 56.769 0.701 RESID 78 (D): CB 40.544 40.544 41.038 -0.494 RESID 78 (D): H 8.650 8.650 7.595 1.055 RESID 79 (E): N 115.360 115.360 117.560 -2.200 RESID 79 (E): HA 4.332 4.332 4.153 0.179 RESID 79 (E): C 176.861 176.861 177.864 -1.003 RESID 79 (E): CA 56.315 56.315 56.958 -0.643 RESID 79 (E): CB 30.701 30.701 30.209 0.492 RESID 79 (E): H 7.791 7.791 7.991 -0.200 RESID 80 (G): N 108.851 108.851 107.524 1.327 RESID 80 (G): C 176.085 176.085 174.223 1.862 RESID 80 (G): CA 46.241 46.241 45.003 1.238 RESID 80 (G): H 8.078 8.078 8.284 -0.206 RESID 81 (K): N 116.858 116.858 118.575 -1.717 RESID 81 (K): HA 4.445 4.445 4.661 -0.216 RESID 81 (K): C 176.789 176.789 176.399 0.390 RESID 81 (K): CA 56.568 56.568 55.176 1.392 RESID 81 (K): CB 36.004 36.004 33.138 2.866 RESID 81 (K): H 8.216 8.216 8.244 -0.028 RESID 82 (L): N 122.543 122.543 119.052 3.491 RESID 82 (L): HA 4.041 4.041 4.126 -0.085 RESID 82 (L): C 177.466 177.466 177.518 -0.052 RESID 82 (L): CA 57.497 57.497 58.359 -0.862 RESID 82 (L): CB 40.489 40.489 41.301 -0.812 RESID 82 (L): H 7.516 7.516 7.805 -0.289 RESID 83 (D): N 119.643 119.643 119.525 0.118 RESID 83 (D): HA 4.306 4.306 4.315 -0.009 RESID 83 (D): C 178.744 178.744 178.012 0.732 RESID 83 (D): CA 58.738 58.738 57.209 1.529 RESID 83 (D): CB 39.954 39.954 40.281 -0.327 RESID 83 (D): H 8.662 8.662 8.654 0.008 RESID 84 (S): N 113.208 113.208 114.806 -1.598 RESID 84 (S): HA 4.266 4.266 4.231 0.035 RESID 84 (S): C 177.581 177.581 176.634 0.947 RESID 84 (S): CA 61.483 61.483 61.365 0.118 RESID 84 (S): CB 62.667 62.667 62.670 -0.003 RESID 84 (S): H 8.425 8.425 8.431 -0.006 RESID 85 (L): N 126.393 126.393 122.903 3.490 RESID 85 (L): HA 4.355 4.355 4.182 0.173 RESID 85 (L): C 178.692 178.692 177.469 1.223 RESID 85 (L): CA 58.409 58.409 58.057 0.352 RESID 85 (L): CB 41.515 41.515 42.257 -0.742 RESID 85 (L): H 7.577 7.577 7.220 0.357 RESID 86 (L): N 117.833 117.833 112.783 5.050 RESID 86 (L): HA 3.883 3.883 4.333 -0.450 RESID 86 (L): C 177.470 177.470 178.255 -0.785 RESID 86 (L): CA 57.781 57.781 56.363 1.418 RESID 86 (L): CB 41.802 41.802 41.677 0.125 RESID 86 (L): H 8.406 8.406 8.144 0.262 RESID 87 (K): N 113.997 113.997 116.459 -2.462 RESID 87 (K): HA 4.389 4.389 4.326 0.063 RESID 87 (K): C 178.282 178.282 177.021 1.261 RESID 87 (K): CA 58.334 58.334 57.732 0.602 RESID 87 (K): CB 33.913 33.913 34.082 -0.169 RESID 87 (K): H 7.548 7.548 7.799 -0.251 RESID 88 (T): N 106.050 106.050 106.568 -0.518 RESID 88 (T): HA 4.545 4.545 4.457 0.088 RESID 88 (T): C 176.566 176.566 174.397 2.169 RESID 88 (T): CA 62.396 62.396 62.568 -0.172 RESID 88 (T): CB 72.438 72.438 72.100 0.338 RESID 88 (T): H 8.178 8.178 7.823 0.355 RESID 89 (G): N 112.811 112.811 112.651 0.160 RESID 89 (G): C 171.985 171.985 172.718 -0.733 RESID 89 (G): CA 46.816 46.816 45.270 1.546 RESID 89 (G): H 9.153 9.153 8.236 0.917 RESID 90 (K): N 117.650 117.650 123.240 -5.590 RESID 90 (K): HA 4.510 4.510 4.592 -0.082 RESID 90 (K): C 174.330 174.330 174.545 -0.215 RESID 90 (K): CA 54.609 54.609 54.679 -0.070 RESID 90 (K): CB 35.701 35.701 34.900 0.801 RESID 90 (K): H 7.940 7.940 8.016 -0.076 RESID 91 (L): N 123.149 123.149 117.201 5.948 RESID 91 (L): HA 4.469 4.469 4.579 -0.110 RESID 91 (L): C 175.848 175.848 176.878 -1.030 RESID 91 (L): CA 54.600 54.600 55.011 -0.411 RESID 91 (L): CB 43.011 43.011 42.230 0.781 RESID 91 (L): H 8.501 8.501 8.128 0.373 N HA C CA CB H RESID 4 (S): -2.891 -0.390 0.005 0.317 -0.508 -0.205 RESID 5 (M): 3.729 -0.041 1.515 0.652 0.285 0.178 RESID 6 (V): -3.213 -0.151 -0.348 -0.323 0.339 -0.051 RESID 7 (D): 1.115 -0.247 1.208 1.690 -2.664 -0.007 RESID 8 (V): 2.563 -0.054 -0.789 0.140 -0.048 0.660 RESID 9 (I): 4.932 0.449 0.114 -0.544 -1.360 0.523 RESID 10 (I): 1.634 0.138 -0.896 -0.286 -0.838 -0.038 RESID 11 (Y): 0.545 0.979 2.291 -0.708 1.763 0.642 RESID 12 (T): -4.141 1.148 -0.233 -1.477 1.866 1.198 RESID 13 (R): -6.346 0.462 -2.444 -3.132 1.627 0.278 RESID 14 (P): ----- -0.387 1.245 -5.388 -2.545 ----- RESID 15 (G): 2.385 ----- 0.175 0.802 ----- 0.694 RESID 16 (C): 2.463 0.564 2.545 -3.898 4.283 -0.902 RESID 17 (P): ----- 0.011 2.880 1.691 0.241 ----- RESID 18 (Y): 2.292 -0.340 2.669 4.139 1.378 -0.564 RESID 19 (C): 4.414 -0.687 2.216 8.525 4.152 -0.619 RESID 20 (A): -3.326 -0.030 1.212 1.121 -0.983 -0.489 RESID 21 (R): 0.741 0.061 ----- -1.054 0.347 -0.032 RESID 22 (A): 2.670 0.282 -1.342 0.634 1.387 -0.618 RESID 23 (K): -1.250 -0.345 -0.526 2.793 -0.265 0.528 RESID 24 (A): -2.945 0.143 0.979 -0.150 -0.053 0.359 RESID 25 (L): 0.321 0.184 -0.795 -0.308 -1.165 -0.156 RESID 26 (L): -0.473 -0.169 -0.478 0.677 -0.249 0.274 RESID 27 (A): 0.411 0.071 3.520 1.236 -0.595 0.520 RESID 28 (R): 1.060 -0.033 0.752 1.214 -1.038 -0.032 RESID 29 (K): -0.762 -0.210 0.073 -0.629 -1.202 0.007 RESID 30 (G): -0.816 ----- -0.891 -0.344 ----- -0.322 RESID 31 (A): 0.552 0.347 0.012 -0.822 -0.023 0.105 RESID 32 (E): 3.382 -0.120 1.134 -0.024 -0.427 -0.234 RESID 33 (F): -5.299 -0.268 -0.926 0.014 -0.184 0.085 RESID 34 (N): 0.434 0.048 -1.063 0.229 -1.404 0.512 RESID 35 (E): 1.918 0.511 -0.689 -2.158 0.367 0.052 RESID 36 (I): 8.370 0.015 0.526 0.219 -0.288 1.232 RESID 37 (D): -2.567 0.383 1.375 -1.421 -1.154 -0.036 RESID 38 (A): 4.477 0.252 -2.320 0.417 0.149 0.870 RESID 39 (S): 0.182 0.263 2.721 0.141 2.358 -0.119 RESID 40 (A): 2.313 -0.276 1.238 1.990 0.157 -0.781 RESID 41 (T): -7.348 0.194 0.256 -0.993 0.065 -0.411 RESID 42 (P): ----- -0.178 1.482 0.236 -0.293 ----- RESID 43 (E): 0.367 -0.140 2.196 3.134 -0.488 0.932 RESID 44 (L): 3.701 -0.161 0.464 0.411 -0.126 0.477 RESID 45 (R): 3.041 0.052 0.634 0.826 0.457 -0.303 RESID 46 (A): 0.710 -0.363 1.243 1.207 -0.889 0.415 RESID 47 (E): 1.341 -0.150 -0.634 0.409 0.009 -0.116 RESID 48 (M): 3.519 -1.583 2.513 1.678 0.898 0.498 RESID 49 (Q): 2.480 0.263 1.571 0.667 0.039 0.530 RESID 50 (E): 2.633 -0.255 1.020 1.421 -0.023 0.880 RESID 51 (R): -2.984 -0.358 1.449 3.668 1.013 0.434 RESID 52 (S): -5.174 -0.547 -0.384 -1.196 3.373 0.599 RESID 53 (G): -1.030 ----- -0.817 0.168 ----- -0.293 RESID 54 (R): -1.700 0.344 -2.041 -1.260 4.678 -0.138 RESID 55 (N): 0.139 0.317 0.621 -1.885 2.239 -0.275 RESID 56 (T): -0.709 0.232 -1.569 -3.917 0.915 -0.632 RESID 57 (F): 1.870 -0.413 0.598 1.893 4.086 1.648 RESID 58 (P): ----- 1.098 0.806 0.483 3.400 ----- RESID 59 (Q): -4.114 0.078 0.152 0.913 0.432 -0.102 RESID 60 (I): 2.569 -0.054 -0.080 1.908 0.246 1.041 RESID 61 (F): 4.250 0.141 -0.340 0.175 -0.173 0.481 RESID 62 (I): 3.786 -0.193 -1.377 1.613 0.035 1.183 RESID 63 (G): -1.265 ----- 0.822 1.366 ----- 0.562 RESID 64 (S): 10.703 0.373 -0.003 -0.300 1.152 0.540 RESID 65 (V): 4.856 -0.215 0.553 2.181 -1.143 0.973 RESID 66 (H): -21.422 0.460 ----- -1.464 0.549 0.482 RESID 67 (V): 4.564 -0.851 -1.132 3.109 -2.268 0.729 RESID 68 (G): -10.843 ----- -1.491 -3.314 ----- -2.262 RESID 69 (G): 3.353 ----- 0.491 -0.803 ----- 1.546 RESID 70 (S): -3.926 0.041 ----- 0.374 ----- -0.608 RESID 71 (D): ----- 0.254 1.178 0.755 -1.120 ----- RESID 72 (D): -0.352 -0.182 -0.870 0.637 0.427 -0.464 RESID 73 (L): -0.841 -0.016 -0.348 -0.030 0.253 -0.698 RESID 74 (Y): -0.846 -0.314 0.577 1.378 -0.157 -0.044 RESID 75 (A): 0.635 0.290 0.904 0.516 -0.533 0.581 RESID 76 (L): -1.148 0.150 0.521 0.145 1.356 -0.602 RESID 77 (E): 2.608 0.578 1.211 -1.369 -0.906 -0.573 RESID 78 (D): 4.488 -0.025 0.263 0.701 -0.494 1.055 RESID 79 (E): -2.200 0.179 -1.003 -0.643 0.492 -0.200 RESID 80 (G): 1.327 ----- 1.862 1.238 ----- -0.206 RESID 81 (K): -1.717 -0.216 0.390 1.392 2.866 -0.028 RESID 82 (L): 3.491 -0.085 -0.052 -0.862 -0.812 -0.289 RESID 83 (D): 0.118 -0.009 0.732 1.529 -0.327 0.008 RESID 84 (S): -1.598 0.035 0.947 0.118 -0.003 -0.006 RESID 85 (L): 3.490 0.173 1.223 0.352 -0.742 0.357 RESID 86 (L): 5.050 -0.450 -0.785 1.418 0.125 0.262 RESID 87 (K): -2.462 0.063 1.261 0.602 -0.169 -0.251 RESID 88 (T): -0.518 0.088 2.169 -0.172 0.338 0.355 RESID 89 (G): 0.160 ----- -0.733 1.546 ----- 0.917 RESID 90 (K): -5.590 -0.082 -0.215 -0.070 0.801 -0.076 RESID 91 (L): 5.948 -0.110 -1.030 -0.411 0.781 0.373 DATA CS_STAT_INFO N RMS: 4.192 ppm Count: 84 Average Difference: -0.288 +/- 4.207 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 97 Average Difference: -0.042 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.289 ppm Count: 86 Average Difference: -0.367 +/- 1.243 ppm DATA CS_STAT_INFO CA RMS: 1.816 ppm Count: 89 Average Difference: -0.315 +/- 1.798 ppm DATA CS_STAT_INFO CB RMS: 1.488 ppm Count: 79 Average Difference: -0.305 +/- 1.466 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 84 Average Difference: -0.157 +/- 0.616 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.312 110.312 108.228 2.084 RESID 3 (G): C 174.169 174.169 174.316 -0.147 RESID 3 (G): CA 45.475 45.475 44.354 1.121 RESID 3 (G): H 8.679 8.679 8.295 0.384 RESID 4 (S): N 115.617 115.617 118.281 -2.664 RESID 4 (S): HA 4.499 4.499 4.708 -0.209 RESID 4 (S): C 174.408 174.408 173.858 0.550 RESID 4 (S): CA 58.541 58.541 58.573 -0.032 RESID 4 (S): CB 63.920 63.920 62.928 0.992 RESID 4 (S): H 8.237 8.237 8.377 -0.140 RESID 5 (M): N 121.390 121.390 119.557 1.833 RESID 5 (M): HA 4.702 4.702 4.976 -0.274 RESID 5 (M): C 176.122 176.122 174.256 1.866 RESID 5 (M): CA 55.600 55.600 54.738 0.862 RESID 5 (M): CB 34.357 34.357 34.408 -0.051 RESID 5 (M): H 8.309 8.309 8.286 0.023 RESID 6 (V): N 117.990 117.990 116.394 1.596 RESID 6 (V): HA 4.201 4.201 4.367 -0.166 RESID 6 (V): C 174.450 174.450 174.700 -0.250 RESID 6 (V): CA 61.418 61.418 60.677 0.741 RESID 6 (V): CB 32.585 32.585 32.718 -0.133 RESID 6 (V): H 8.175 8.175 8.289 -0.114 RESID 7 (D): N 121.785 121.785 119.038 2.747 RESID 7 (D): HA 4.568 4.568 4.760 -0.192 RESID 7 (D): C 175.866 175.866 175.241 0.625 RESID 7 (D): CA 55.168 55.168 53.141 2.027 RESID 7 (D): CB 41.599 41.599 42.393 -0.794 RESID 7 (D): H 8.332 8.332 8.166 0.166 RESID 8 (V): N 124.023 124.023 122.327 1.696 RESID 8 (V): HA 4.998 4.998 4.495 0.503 RESID 8 (V): C 174.859 174.859 175.850 -0.991 RESID 8 (V): CA 61.461 61.461 61.914 -0.453 RESID 8 (V): CB 33.321 33.321 33.371 -0.050 RESID 8 (V): H 8.658 8.658 8.557 0.101 RESID 9 (I): N 129.744 129.744 126.225 3.519 RESID 9 (I): HA 5.011 5.011 4.638 0.373 RESID 9 (I): C 174.323 174.323 174.263 0.060 RESID 9 (I): CA 59.697 59.697 60.628 -0.931 RESID 9 (I): CB 41.279 41.279 42.761 -1.482 RESID 9 (I): H 9.306 9.306 8.126 1.180 RESID 10 (I): N 123.657 123.657 122.891 0.766 RESID 10 (I): HA 5.399 5.399 5.151 0.248 RESID 10 (I): C 173.066 173.066 173.929 -0.863 RESID 10 (I): CA 58.489 58.489 58.814 -0.325 RESID 10 (I): CB 41.797 41.797 42.663 -0.865 RESID 10 (I): H 8.734 8.734 8.961 -0.227 RESID 11 (Y): N 128.973 128.973 128.222 0.751 RESID 11 (Y): HA 5.687 5.687 4.873 0.814 RESID 11 (Y): C 176.756 176.756 174.629 2.127 RESID 11 (Y): CA 57.408 57.408 57.435 -0.028 RESID 11 (Y): CB 40.284 40.284 38.101 2.183 RESID 11 (Y): H 9.292 9.292 8.839 0.453 RESID 12 (T): N 112.725 112.725 116.743 -4.018 RESID 12 (T): HA 5.732 5.732 4.567 1.165 RESID 12 (T): C 172.866 172.866 173.594 -0.728 RESID 12 (T): CA 59.671 59.671 61.069 -1.397 RESID 12 (T): CB 72.735 72.735 71.106 1.629 RESID 12 (T): H 9.253 9.253 8.098 1.155 RESID 13 (R): N 116.857 116.857 124.518 -7.661 RESID 13 (R): HA 4.785 4.785 4.320 0.465 RESID 13 (R): C 173.407 173.407 175.262 -1.855 RESID 13 (R): CA 53.254 53.254 56.039 -2.785 RESID 13 (R): CB 31.597 31.597 29.495 2.102 RESID 13 (R): H 8.695 8.695 8.380 0.315 RESID 14 (P): HA 4.161 4.161 4.299 -0.138 RESID 14 (P): C 177.642 177.642 176.932 0.710 RESID 14 (P): CA 57.978 57.978 62.831 -4.853 RESID 14 (P): CB 30.197 30.197 30.531 -0.334 RESID 15 (G): N 108.958 108.958 112.410 -3.452 RESID 15 (G): C 173.520 173.520 173.678 -0.158 RESID 15 (G): CA 46.033 46.033 45.484 0.549 RESID 15 (G): H 8.534 8.534 8.448 0.086 RESID 16 (C): N 122.701 122.701 119.959 2.742 RESID 16 (C): HA 5.035 5.035 4.443 0.592 RESID 16 (C): C 175.994 175.994 173.507 2.487 RESID 16 (C): CA 55.218 55.218 59.651 -4.433 RESID 16 (C): CB 31.714 31.714 27.416 4.298 RESID 16 (C): H 7.476 7.476 8.460 -0.984 RESID 17 (P): HA 4.340 4.340 4.223 0.117 RESID 17 (P): C 178.531 178.531 175.875 2.656 RESID 17 (P): CA 64.531 64.531 62.407 2.124 RESID 17 (P): CB 32.140 32.140 31.963 0.177 RESID 18 (Y): N 121.799 121.799 119.397 2.402 RESID 18 (Y): HA 4.422 4.422 4.725 -0.303 RESID 18 (Y): C 178.508 178.508 175.960 2.548 RESID 18 (Y): CA 61.076 61.076 56.693 4.383 RESID 18 (Y): CB 38.433 38.433 36.941 1.492 RESID 18 (Y): H 8.148 8.148 8.601 -0.453 RESID 19 (C): N 122.966 122.966 119.070 3.896 RESID 19 (C): HA 4.002 4.002 4.606 -0.604 RESID 19 (C): C 177.642 177.642 175.701 1.941 RESID 19 (C): CA 64.471 64.471 56.139 8.332 RESID 19 (C): CB 31.017 31.017 26.510 4.507 RESID 19 (C): H 7.833 7.833 7.863 -0.030 RESID 20 (A): N 121.738 121.738 125.097 -3.359 RESID 20 (A): HA 4.150 4.150 4.239 -0.089 RESID 20 (A): C 180.531 180.531 179.388 1.143 RESID 20 (A): CA 55.584 55.584 54.398 1.186 RESID 20 (A): CB 18.029 18.029 18.951 -0.922 RESID 20 (A): H 7.080 7.080 8.404 -1.324 RESID 21 (R): N 119.812 119.812 118.935 0.877 RESID 21 (R): HA 4.242 4.242 4.133 0.109 RESID 21 (R): CA 57.925 57.925 58.820 -0.895 RESID 21 (R): CB 29.868 29.868 29.541 0.327 RESID 21 (R): H 8.039 8.039 8.031 0.008 RESID 22 (A): N 124.459 124.459 121.162 3.297 RESID 22 (A): HA 4.140 4.140 3.910 0.230 RESID 22 (A): C 178.267 178.267 179.653 -1.386 RESID 22 (A): CA 55.671 55.671 54.939 0.732 RESID 22 (A): CB 19.225 19.225 18.036 1.189 RESID 22 (A): H 7.768 7.768 8.447 -0.679 RESID 23 (K): N 116.014 116.014 116.749 -0.735 RESID 23 (K): HA 3.301 3.301 3.765 -0.464 RESID 23 (K): C 177.995 177.995 178.495 -0.500 RESID 23 (K): CA 60.722 60.722 57.619 3.103 RESID 23 (K): CB 31.650 31.650 31.837 -0.187 RESID 23 (K): H 7.984 7.984 7.493 0.491 RESID 24 (A): N 120.042 120.042 122.944 -2.902 RESID 24 (A): HA 4.210 4.210 4.107 0.103 RESID 24 (A): C 180.610 180.610 179.743 0.867 RESID 24 (A): CA 54.865 54.865 55.030 -0.165 RESID 24 (A): CB 17.936 17.936 18.025 -0.089 RESID 24 (A): H 8.040 8.040 7.801 0.239 RESID 25 (L): N 119.514 119.514 118.788 0.726 RESID 25 (L): HA 4.152 4.152 4.077 0.075 RESID 25 (L): C 177.834 177.834 178.533 -0.699 RESID 25 (L): CA 57.688 57.688 57.772 -0.084 RESID 25 (L): CB 40.735 40.735 42.008 -1.273 RESID 25 (L): H 7.150 7.150 7.336 -0.186 RESID 26 (L): N 117.253 117.253 118.229 -0.976 RESID 26 (L): HA 3.753 3.753 4.013 -0.260 RESID 26 (L): C 178.553 178.553 179.050 -0.497 RESID 26 (L): CA 58.475 58.475 57.744 0.731 RESID 26 (L): CB 41.064 41.064 41.496 -0.432 RESID 26 (L): H 7.576 7.576 7.359 0.217 RESID 27 (A): N 119.606 119.606 119.224 0.382 RESID 27 (A): HA 4.341 4.341 4.276 0.065 RESID 27 (A): C 182.219 182.219 178.578 3.641 RESID 27 (A): CA 55.326 55.326 54.080 1.246 RESID 27 (A): CB 18.108 18.108 18.690 -0.582 RESID 27 (A): H 8.629 8.629 8.261 0.368 RESID 28 (R): N 121.081 121.081 119.797 1.284 RESID 28 (R): HA 4.165 4.165 4.212 -0.047 RESID 28 (R): C 178.659 178.659 177.772 0.887 RESID 28 (R): CA 59.181 59.181 57.875 1.306 RESID 28 (R): CB 29.920 29.920 31.006 -1.086 RESID 28 (R): H 7.992 7.992 7.793 0.199 RESID 29 (K): N 115.790 115.790 116.693 -0.903 RESID 29 (K): HA 4.234 4.234 4.437 -0.203 RESID 29 (K): C 176.666 176.666 176.368 0.298 RESID 29 (K): CA 54.945 54.945 55.547 -0.602 RESID 29 (K): CB 31.441 31.441 32.705 -1.264 RESID 29 (K): H 7.663 7.663 7.620 0.043 RESID 30 (G): N 107.767 107.767 108.478 -0.711 RESID 30 (G): C 174.014 174.014 174.838 -0.824 RESID 30 (G): CA 45.405 45.405 45.684 -0.279 RESID 30 (G): H 7.930 7.930 8.256 -0.326 RESID 31 (A): N 122.192 122.192 120.581 1.611 RESID 31 (A): HA 4.503 4.503 4.221 0.282 RESID 31 (A): C 176.691 176.691 177.202 -0.511 RESID 31 (A): CA 51.631 51.631 52.730 -1.099 RESID 31 (A): CB 19.938 19.938 19.768 0.170 RESID 31 (A): H 7.844 7.844 7.573 0.271 RESID 32 (E): N 123.903 123.903 121.720 2.183 RESID 32 (E): HA 4.235 4.235 4.041 0.194 RESID 32 (E): C 176.080 176.080 175.389 0.691 RESID 32 (E): CA 55.735 55.735 56.527 -0.792 RESID 32 (E): CB 29.777 29.777 30.560 -0.783 RESID 32 (E): H 8.337 8.337 8.411 -0.074 RESID 33 (F): N 116.634 116.634 118.299 -1.665 RESID 33 (F): HA 5.232 5.232 5.058 0.174 RESID 33 (F): C 173.397 173.397 173.232 0.165 RESID 33 (F): CA 55.221 55.221 55.985 -0.764 RESID 33 (F): CB 41.508 41.508 40.882 0.626 RESID 33 (F): H 7.640 7.640 7.470 0.170 RESID 34 (N): N 120.133 120.133 119.465 0.668 RESID 34 (N): HA 4.971 4.971 4.927 0.044 RESID 34 (N): C 173.199 173.199 174.267 -1.068 RESID 34 (N): CA 52.180 52.180 52.428 -0.248 RESID 34 (N): CB 39.840 39.840 40.371 -0.531 RESID 34 (N): H 8.921 8.921 8.572 0.349 RESID 35 (E): N 126.204 126.204 124.772 1.432 RESID 35 (E): HA 5.178 5.178 4.854 0.324 RESID 35 (E): C 175.185 175.185 175.862 -0.677 RESID 35 (E): CA 54.551 54.551 56.503 -1.952 RESID 35 (E): CB 31.437 31.437 31.219 0.218 RESID 35 (E): H 8.758 8.758 8.721 0.037 RESID 36 (I): N 130.012 130.012 120.842 9.170 RESID 36 (I): HA 4.161 4.161 4.234 -0.073 RESID 36 (I): C 174.987 174.987 174.680 0.307 RESID 36 (I): CA 60.183 60.183 59.946 0.237 RESID 36 (I): CB 40.273 40.273 40.811 -0.538 RESID 36 (I): H 9.080 9.080 7.855 1.225 RESID 37 (D): N 125.921 125.921 126.846 -0.925 RESID 37 (D): HA 5.002 5.002 4.672 0.330 RESID 37 (D): C 176.847 176.847 175.577 1.270 RESID 37 (D): CA 52.878 52.878 52.905 -0.027 RESID 37 (D): CB 39.290 39.290 39.789 -0.499 RESID 37 (D): H 8.515 8.515 8.569 -0.054 RESID 38 (A): N 130.525 130.525 125.690 4.835 RESID 38 (A): HA 4.658 4.658 4.248 0.410 RESID 38 (A): C 175.507 175.507 178.059 -2.552 RESID 38 (A): CA 51.920 51.920 52.410 -0.490 RESID 38 (A): CB 20.612 20.612 19.866 0.746 RESID 38 (A): H 8.845 8.845 7.628 1.217 RESID 39 (S): N 111.653 111.653 111.493 0.160 RESID 39 (S): HA 4.425 4.425 4.127 0.298 RESID 39 (S): C 176.988 176.988 174.612 2.376 RESID 39 (S): CA 59.504 59.504 59.251 0.254 RESID 39 (S): CB 64.768 64.768 62.608 2.160 RESID 39 (S): H 8.727 8.727 8.970 -0.243 RESID 40 (A): N 124.164 124.164 120.682 3.482 RESID 40 (A): HA 4.229 4.229 4.531 -0.302 RESID 40 (A): C 178.039 178.039 177.410 0.629 RESID 40 (A): CA 54.847 54.847 53.119 1.728 RESID 40 (A): CB 20.378 20.378 19.814 0.564 RESID 40 (A): H 7.543 7.543 8.286 -0.743 RESID 41 (T): N 106.060 106.060 111.064 -5.004 RESID 41 (T): HA 5.006 5.006 4.638 0.368 RESID 41 (T): C 173.200 173.200 172.281 0.919 RESID 41 (T): CA 57.856 57.856 59.393 -1.537 RESID 41 (T): CB 70.541 70.541 69.712 0.829 RESID 41 (T): H 7.162 7.162 7.634 -0.472 RESID 42 (P): HA 4.325 4.325 4.535 -0.210 RESID 42 (P): C 179.534 179.534 177.915 1.619 RESID 42 (P): CA 64.807 64.807 64.495 0.312 RESID 42 (P): CB 31.741 31.741 32.115 -0.374 RESID 43 (E): N 118.723 118.723 119.673 -0.950 RESID 43 (E): HA 4.108 4.108 4.209 -0.101 RESID 43 (E): C 179.692 179.692 178.681 1.011 RESID 43 (E): CA 60.721 60.721 58.985 1.736 RESID 43 (E): CB 28.551 28.551 29.354 -0.803 RESID 43 (E): H 9.124 9.124 8.479 0.645 RESID 44 (L): N 121.970 121.970 119.909 2.061 RESID 44 (L): HA 4.340 4.340 4.340 0.000 RESID 44 (L): C 178.924 178.924 178.961 -0.037 RESID 44 (L): CA 57.472 57.472 57.476 -0.004 RESID 44 (L): CB 42.432 42.432 41.421 1.011 RESID 44 (L): H 7.838 7.838 7.542 0.296 RESID 45 (R): N 122.130 122.130 119.010 3.120 RESID 45 (R): HA 4.093 4.093 3.991 0.102 RESID 45 (R): C 178.955 178.955 178.277 0.678 RESID 45 (R): CA 60.124 60.124 59.342 0.782 RESID 45 (R): CB 30.147 30.147 29.267 0.880 RESID 45 (R): H 7.762 7.762 7.799 -0.037 RESID 46 (A): N 121.165 121.165 121.382 -0.217 RESID 46 (A): HA 4.136 4.136 4.113 0.023 RESID 46 (A): C 179.912 179.912 179.431 0.481 RESID 46 (A): CA 54.945 54.945 54.701 0.244 RESID 46 (A): CB 17.712 17.712 18.059 -0.347 RESID 46 (A): H 8.160 8.160 7.920 0.240 RESID 47 (E): N 120.906 120.906 119.115 1.791 RESID 47 (E): HA 4.053 4.053 4.134 -0.081 RESID 47 (E): C 178.039 178.039 179.160 -1.121 RESID 47 (E): CA 59.500 59.500 58.833 0.667 RESID 47 (E): CB 29.811 29.811 29.693 0.118 RESID 47 (E): H 7.918 7.918 8.036 -0.118 RESID 48 (M): N 118.645 118.645 120.098 -1.453 RESID 48 (M): HA 2.897 2.897 4.275 -1.378 RESID 48 (M): C 180.282 180.282 178.062 2.220 RESID 48 (M): CA 59.540 59.540 56.886 2.654 RESID 48 (M): CB 33.502 33.502 32.486 1.016 RESID 48 (M): H 8.047 8.047 7.745 0.302 RESID 49 (Q): N 122.104 122.104 119.142 2.962 RESID 49 (Q): HA 4.339 4.339 4.110 0.229 RESID 49 (Q): C 178.780 178.780 177.411 1.369 RESID 49 (Q): CA 58.744 58.744 58.397 0.347 RESID 49 (Q): CB 28.238 28.238 28.140 0.098 RESID 49 (Q): H 8.237 8.237 8.127 0.110 RESID 50 (E): N 121.947 121.947 118.708 3.239 RESID 50 (E): HA 3.969 3.969 4.050 -0.081 RESID 50 (E): C 178.863 178.863 177.950 0.913 RESID 50 (E): CA 59.131 59.131 58.609 0.522 RESID 50 (E): CB 29.719 29.719 29.875 -0.157 RESID 50 (E): H 8.659 8.659 7.748 0.911 RESID 51 (R): N 115.832 115.832 116.383 -0.551 RESID 51 (R): HA 4.060 4.060 4.413 -0.353 RESID 51 (R): C 177.748 177.748 176.608 1.140 RESID 51 (R): CA 58.480 58.480 55.257 3.223 RESID 51 (R): CB 31.158 31.158 30.869 0.289 RESID 51 (R): H 8.231 8.231 7.519 0.712 RESID 52 (S): N 109.790 109.790 115.363 -5.573 RESID 52 (S): HA 3.759 3.759 4.130 -0.371 RESID 52 (S): C 174.149 174.149 174.275 -0.126 RESID 52 (S): CA 58.883 58.883 58.855 0.028 RESID 52 (S): CB 66.744 66.744 62.424 4.320 RESID 52 (S): H 8.032 8.032 8.304 -0.272 RESID 53 (G): N 112.524 112.524 108.234 4.290 RESID 53 (G): C 173.690 173.690 174.310 -0.620 RESID 53 (G): CA 46.093 46.093 44.446 1.647 RESID 53 (G): H 8.239 8.239 8.297 -0.058 RESID 54 (R): N 119.453 119.453 118.977 0.476 RESID 54 (R): HA 4.653 4.653 4.160 0.493 RESID 54 (R): C 174.144 174.144 177.147 -3.003 RESID 54 (R): CA 54.660 54.660 56.216 -1.556 RESID 54 (R): CB 35.255 35.255 30.771 4.484 RESID 54 (R): H 8.309 8.309 8.298 0.011 RESID 55 (N): N 112.521 112.521 119.582 -7.061 RESID 55 (N): HA 4.693 4.693 4.660 0.033 RESID 55 (N): C 175.197 175.197 174.865 0.332 RESID 55 (N): CA 51.681 51.681 52.752 -1.071 RESID 55 (N): CB 39.468 39.468 38.049 1.419 RESID 55 (N): H 8.154 8.154 8.642 -0.488 RESID 56 (T): N 107.919 107.919 115.255 -7.336 RESID 56 (T): HA 4.356 4.356 4.176 0.180 RESID 56 (T): C 172.477 172.477 174.870 -2.393 RESID 56 (T): CA 59.438 59.438 61.447 -2.009 RESID 56 (T): CB 70.636 70.636 69.147 1.489 RESID 56 (T): H 6.778 6.778 7.564 -0.786 RESID 57 (F): N 117.789 117.789 117.846 -0.057 RESID 57 (F): HA 4.725 4.725 4.528 0.197 RESID 57 (F): C 174.241 174.241 174.522 -0.281 RESID 57 (F): CA 55.088 55.088 55.463 -0.375 RESID 57 (F): CB 43.506 43.506 37.092 6.414 RESID 57 (F): H 8.469 8.469 7.621 0.848 RESID 58 (P): HA 5.613 5.613 4.494 1.119 RESID 58 (P): C 177.062 177.062 175.833 1.229 RESID 58 (P): CA 63.182 63.182 62.882 0.300 RESID 58 (P): CB 36.461 36.461 32.839 3.622 RESID 59 (Q): N 112.113 112.113 116.718 -4.605 RESID 59 (Q): HA 4.820 4.820 5.389 -0.569 RESID 59 (Q): C 175.655 175.655 175.882 -0.227 RESID 59 (Q): CA 55.168 55.168 54.231 0.937 RESID 59 (Q): CB 31.479 31.479 31.774 -0.295 RESID 59 (Q): H 8.041 8.041 8.099 -0.058 RESID 60 (I): N 123.134 123.134 121.984 1.150 RESID 60 (I): HA 4.958 4.958 4.446 0.512 RESID 60 (I): C 174.350 174.350 174.439 -0.089 RESID 60 (I): CA 61.174 61.174 59.423 1.751 RESID 60 (I): CB 40.828 40.828 39.667 1.161 RESID 60 (I): H 8.940 8.940 7.881 1.059 RESID 61 (F): N 128.163 128.163 123.885 4.278 RESID 61 (F): HA 5.393 5.393 4.780 0.613 RESID 61 (F): C 174.659 174.659 174.929 -0.270 RESID 61 (F): CA 56.646 56.646 56.686 -0.040 RESID 61 (F): CB 41.735 41.735 43.771 -2.036 RESID 61 (F): H 9.645 9.645 8.776 0.869 RESID 62 (I): N 122.592 122.592 117.976 4.616 RESID 62 (I): HA 4.630 4.630 4.724 -0.094 RESID 62 (I): C 175.360 175.360 175.720 -0.360 RESID 62 (I): CA 61.008 61.008 60.530 0.478 RESID 62 (I): CB 39.569 39.569 39.383 0.186 RESID 62 (I): H 9.066 9.066 8.384 0.682 RESID 63 (G): N 116.263 116.263 118.602 -2.339 RESID 63 (G): C 175.630 175.630 174.190 1.440 RESID 63 (G): CA 47.253 47.253 46.355 0.898 RESID 63 (G): H 9.307 9.307 8.239 1.068 RESID 64 (S): N 122.053 122.053 119.762 2.291 RESID 64 (S): HA 4.566 4.566 4.673 -0.107 RESID 64 (S): C 173.891 173.891 174.005 -0.114 RESID 64 (S): CA 59.071 59.071 57.878 1.193 RESID 64 (S): CB 63.895 63.895 63.186 0.709 RESID 64 (S): H 9.236 9.236 8.581 0.655 RESID 65 (V): N 124.553 124.553 121.385 3.168 RESID 65 (V): HA 4.077 4.077 4.384 -0.307 RESID 65 (V): C 175.294 175.294 174.015 1.279 RESID 65 (V): CA 62.735 62.735 61.551 1.183 RESID 65 (V): CB 33.078 33.078 35.616 -2.538 RESID 65 (V): H 8.494 8.494 7.514 0.980 RESID 66 (H): N 102.561 102.561 125.153 -22.592 RESID 66 (H): HA 4.362 4.362 4.547 -0.185 RESID 66 (H): CA 54.613 54.613 55.258 -0.645 RESID 66 (H): CB 30.941 30.941 31.619 -0.678 RESID 66 (H): H 8.966 8.966 8.531 0.435 RESID 67 (V): N 130.151 130.151 125.200 4.951 RESID 67 (V): HA 3.430 3.430 4.337 -0.907 RESID 67 (V): C 174.677 174.677 174.301 0.376 RESID 67 (V): CA 64.029 64.029 59.734 4.295 RESID 67 (V): CB 32.426 32.426 35.224 -2.797 RESID 67 (V): H 8.214 8.214 7.242 0.972 RESID 68 (G): N 102.768 102.768 113.690 -10.922 RESID 68 (G): C 173.023 173.023 173.646 -0.623 RESID 68 (G): CA 43.780 43.780 47.282 -3.502 RESID 68 (G): H 6.436 6.436 8.453 -2.017 RESID 69 (G): N 110.061 110.061 105.709 4.352 RESID 69 (G): C 175.375 175.375 174.480 0.895 RESID 69 (G): CA 43.923 43.923 44.701 -0.778 RESID 69 (G): H 9.004 9.004 7.474 1.530 RESID 70 (S): N 113.592 113.592 117.182 -3.590 RESID 70 (S): HA 3.894 3.894 3.837 0.057 RESID 70 (S): CA 62.816 62.816 62.038 0.778 RESID 70 (S): H 8.088 8.088 8.585 -0.497 RESID 71 (D): HA 4.404 4.404 4.314 0.090 RESID 71 (D): C 179.115 179.115 177.804 1.311 RESID 71 (D): CA 57.610 57.610 57.334 0.276 RESID 71 (D): CB 39.325 39.325 40.483 -1.158 RESID 72 (D): N 119.325 119.325 120.187 -0.862 RESID 72 (D): HA 4.346 4.346 4.577 -0.231 RESID 72 (D): C 177.816 177.816 178.601 -0.785 RESID 72 (D): CA 57.213 57.213 56.270 0.943 RESID 72 (D): CB 41.409 41.409 40.901 0.508 RESID 72 (D): H 7.232 7.232 7.638 -0.406 RESID 73 (L): N 121.336 121.336 122.394 -1.058 RESID 73 (L): HA 3.773 3.773 3.790 -0.017 RESID 73 (L): C 177.957 177.957 178.329 -0.372 RESID 73 (L): CA 58.354 58.354 58.326 0.028 RESID 73 (L): CB 42.176 42.176 41.951 0.225 RESID 73 (L): H 7.789 7.789 8.439 -0.650 RESID 74 (Y): N 116.570 116.570 117.305 -0.735 RESID 74 (Y): HA 3.749 3.749 4.083 -0.334 RESID 74 (Y): C 178.275 178.275 177.663 0.612 RESID 74 (Y): CA 62.698 62.698 61.396 1.302 RESID 74 (Y): CB 37.511 37.511 37.720 -0.209 RESID 74 (Y): H 8.318 8.318 8.395 -0.077 RESID 75 (A): N 122.593 122.593 121.878 0.715 RESID 75 (A): HA 4.255 4.255 3.963 0.292 RESID 75 (A): C 180.162 180.162 179.306 0.856 RESID 75 (A): CA 55.603 55.603 55.050 0.553 RESID 75 (A): CB 17.629 17.629 18.158 -0.529 RESID 75 (A): H 8.082 8.082 7.537 0.545 RESID 76 (L): N 116.647 116.647 118.194 -1.547 RESID 76 (L): HA 4.055 4.055 3.888 0.167 RESID 76 (L): C 179.538 179.538 178.591 0.947 RESID 76 (L): CA 57.856 57.856 57.778 0.078 RESID 76 (L): CB 42.677 42.677 41.426 1.251 RESID 76 (L): H 7.389 7.389 7.911 -0.522 RESID 77 (E): N 121.342 121.342 118.741 2.601 RESID 77 (E): HA 4.597 4.597 3.971 0.626 RESID 77 (E): C 179.674 179.674 178.431 1.243 RESID 77 (E): CA 58.031 58.031 59.561 -1.530 RESID 77 (E): CB 28.117 28.117 28.960 -0.843 RESID 77 (E): H 7.461 7.461 8.227 -0.766 RESID 78 (D): N 123.339 123.339 118.676 4.663 RESID 78 (D): HA 4.451 4.451 4.503 -0.052 RESID 78 (D): C 178.412 178.412 178.230 0.182 RESID 78 (D): CA 57.470 57.470 56.841 0.629 RESID 78 (D): CB 40.544 40.544 41.010 -0.466 RESID 78 (D): H 8.650 8.650 7.544 1.106 RESID 79 (E): N 115.360 115.360 117.145 -1.785 RESID 79 (E): HA 4.332 4.332 4.151 0.181 RESID 79 (E): C 176.861 176.861 178.109 -1.248 RESID 79 (E): CA 56.315 56.315 57.087 -0.772 RESID 79 (E): CB 30.701 30.701 30.173 0.528 RESID 79 (E): H 7.791 7.791 7.925 -0.134 RESID 80 (G): N 108.851 108.851 107.264 1.587 RESID 80 (G): C 176.085 176.085 174.236 1.849 RESID 80 (G): CA 46.241 46.241 45.344 0.897 RESID 80 (G): H 8.078 8.078 8.347 -0.269 RESID 81 (K): N 116.858 116.858 119.323 -2.465 RESID 81 (K): HA 4.445 4.445 4.622 -0.177 RESID 81 (K): C 176.789 176.789 176.698 0.091 RESID 81 (K): CA 56.568 56.568 55.147 1.421 RESID 81 (K): CB 36.004 36.004 33.145 2.859 RESID 81 (K): H 8.216 8.216 7.919 0.297 RESID 82 (L): N 122.543 122.543 118.296 4.247 RESID 82 (L): HA 4.041 4.041 4.131 -0.090 RESID 82 (L): C 177.466 177.466 177.638 -0.172 RESID 82 (L): CA 57.497 57.497 58.351 -0.854 RESID 82 (L): CB 40.489 40.489 41.409 -0.920 RESID 82 (L): H 7.516 7.516 7.876 -0.360 RESID 83 (D): N 119.643 119.643 119.623 0.020 RESID 83 (D): HA 4.306 4.306 4.279 0.027 RESID 83 (D): C 178.744 178.744 178.259 0.485 RESID 83 (D): CA 58.738 58.738 57.650 1.088 RESID 83 (D): CB 39.954 39.954 40.236 -0.282 RESID 83 (D): H 8.662 8.662 8.382 0.280 RESID 84 (S): N 113.208 113.208 113.877 -0.669 RESID 84 (S): HA 4.266 4.266 4.244 0.022 RESID 84 (S): C 177.581 177.581 176.296 1.285 RESID 84 (S): CA 61.483 61.483 60.960 0.523 RESID 84 (S): CB 62.667 62.667 63.156 -0.489 RESID 84 (S): H 8.425 8.425 8.256 0.169 RESID 85 (L): N 126.393 126.393 122.976 3.417 RESID 85 (L): HA 4.355 4.355 4.323 0.032 RESID 85 (L): C 178.692 178.692 178.177 0.515 RESID 85 (L): CA 58.409 58.409 58.186 0.223 RESID 85 (L): CB 41.515 41.515 42.134 -0.619 RESID 85 (L): H 7.577 7.577 7.263 0.314 RESID 86 (L): N 117.833 117.833 113.540 4.293 RESID 86 (L): HA 3.883 3.883 4.247 -0.364 RESID 86 (L): C 177.470 177.470 178.643 -1.173 RESID 86 (L): CA 57.781 57.781 57.187 0.594 RESID 86 (L): CB 41.802 41.802 41.251 0.551 RESID 86 (L): H 8.406 8.406 8.371 0.035 RESID 87 (K): N 113.997 113.997 117.793 -3.796 RESID 87 (K): HA 4.389 4.389 4.359 0.030 RESID 87 (K): C 178.282 178.282 177.578 0.704 RESID 87 (K): CA 58.334 58.334 57.995 0.339 RESID 87 (K): CB 33.913 33.913 33.374 0.539 RESID 87 (K): H 7.548 7.548 7.903 -0.355 RESID 88 (T): N 106.050 106.050 106.535 -0.485 RESID 88 (T): HA 4.545 4.545 4.474 0.071 RESID 88 (T): C 176.566 176.566 173.975 2.591 RESID 88 (T): CA 62.396 62.396 62.182 0.214 RESID 88 (T): CB 72.438 72.438 72.260 0.178 RESID 88 (T): H 8.178 8.178 7.879 0.299 RESID 89 (G): N 112.811 112.811 111.111 1.700 RESID 89 (G): C 171.985 171.985 172.492 -0.507 RESID 89 (G): CA 46.816 46.816 44.959 1.857 RESID 89 (G): H 9.153 9.153 7.996 1.157 RESID 90 (K): N 117.650 117.650 124.178 -6.528 RESID 90 (K): HA 4.510 4.510 4.653 -0.143 RESID 90 (K): C 174.330 174.330 175.313 -0.983 RESID 90 (K): CA 54.609 54.609 54.669 -0.060 RESID 90 (K): CB 35.701 35.701 34.339 1.362 RESID 90 (K): H 7.940 7.940 8.185 -0.245 RESID 91 (L): N 123.149 123.149 120.499 2.650 RESID 91 (L): HA 4.469 4.469 4.595 -0.126 RESID 91 (L): C 175.848 175.848 177.339 -1.491 RESID 91 (L): CA 54.600 54.600 55.933 -1.333 RESID 91 (L): CB 43.011 43.011 42.263 0.748 RESID 91 (L): H 8.501 8.501 8.495 0.006 N HA C CA CB H RESID 4 (S): -2.664 -0.209 0.550 -0.032 0.992 -0.140 RESID 5 (M): 1.833 -0.274 1.866 0.862 -0.051 0.023 RESID 6 (V): 1.596 -0.166 -0.250 0.741 -0.133 -0.114 RESID 7 (D): 2.747 -0.192 0.625 2.027 -0.794 0.166 RESID 8 (V): 1.696 0.503 -0.991 -0.453 -0.050 0.101 RESID 9 (I): 3.519 0.373 0.060 -0.931 -1.482 1.180 RESID 10 (I): 0.766 0.248 -0.863 -0.325 -0.865 -0.227 RESID 11 (Y): 0.751 0.814 2.127 -0.028 2.183 0.453 RESID 12 (T): -4.018 1.165 -0.728 -1.397 1.629 1.155 RESID 13 (R): -7.661 0.465 -1.855 -2.785 2.102 0.315 RESID 14 (P): ----- -0.138 0.710 -4.853 -0.334 ----- RESID 15 (G): -3.452 ----- -0.158 0.549 ----- 0.086 RESID 16 (C): 2.742 0.592 2.487 -4.433 4.298 -0.984 RESID 17 (P): ----- 0.117 2.656 2.124 0.177 ----- RESID 18 (Y): 2.402 -0.303 2.548 4.383 1.492 -0.453 RESID 19 (C): 3.896 -0.604 1.941 8.332 4.507 -0.030 RESID 20 (A): -3.359 -0.089 1.143 1.186 -0.922 -1.324 RESID 21 (R): 0.877 0.109 ----- -0.895 0.327 0.008 RESID 22 (A): 3.297 0.230 -1.386 0.732 1.189 -0.679 RESID 23 (K): -0.735 -0.464 -0.500 3.103 -0.187 0.491 RESID 24 (A): -2.902 0.103 0.867 -0.165 -0.089 0.239 RESID 25 (L): 0.726 0.075 -0.699 -0.084 -1.273 -0.186 RESID 26 (L): -0.976 -0.260 -0.497 0.731 -0.432 0.217 RESID 27 (A): 0.382 0.065 3.641 1.246 -0.582 0.368 RESID 28 (R): 1.284 -0.047 0.887 1.306 -1.086 0.199 RESID 29 (K): -0.903 -0.203 0.298 -0.602 -1.264 0.043 RESID 30 (G): -0.711 ----- -0.824 -0.279 ----- -0.326 RESID 31 (A): 1.611 0.282 -0.511 -1.099 0.170 0.271 RESID 32 (E): 2.183 0.194 0.691 -0.792 -0.783 -0.074 RESID 33 (F): -1.665 0.174 0.165 -0.764 0.626 0.170 RESID 34 (N): 0.668 0.044 -1.068 -0.248 -0.531 0.349 RESID 35 (E): 1.432 0.324 -0.677 -1.952 0.218 0.037 RESID 36 (I): 9.170 -0.073 0.307 0.237 -0.538 1.225 RESID 37 (D): -0.925 0.330 1.270 -0.027 -0.499 -0.054 RESID 38 (A): 4.835 0.410 -2.552 -0.490 0.746 1.217 RESID 39 (S): 0.160 0.298 2.376 0.254 2.160 -0.243 RESID 40 (A): 3.482 -0.302 0.629 1.728 0.564 -0.743 RESID 41 (T): -5.004 0.368 0.919 -1.537 0.829 -0.472 RESID 42 (P): ----- -0.210 1.619 0.312 -0.374 ----- RESID 43 (E): -0.950 -0.101 1.011 1.736 -0.803 0.645 RESID 44 (L): 2.061 0.000 -0.037 -0.004 1.011 0.296 RESID 45 (R): 3.120 0.102 0.678 0.782 0.880 -0.037 RESID 46 (A): -0.217 0.023 0.481 0.244 -0.347 0.240 RESID 47 (E): 1.791 -0.081 -1.121 0.667 0.118 -0.118 RESID 48 (M): -1.453 -1.378 2.220 2.654 1.016 0.302 RESID 49 (Q): 2.962 0.229 1.369 0.347 0.098 0.110 RESID 50 (E): 3.239 -0.081 0.913 0.522 -0.157 0.911 RESID 51 (R): -0.551 -0.353 1.140 3.223 0.289 0.712 RESID 52 (S): -5.573 -0.371 -0.126 0.028 4.320 -0.272 RESID 53 (G): 4.290 ----- -0.620 1.647 ----- -0.058 RESID 54 (R): 0.476 0.493 -3.003 -1.556 4.484 0.011 RESID 55 (N): -7.061 0.033 0.332 -1.071 1.419 -0.488 RESID 56 (T): -7.336 0.180 -2.393 -2.009 1.489 -0.786 RESID 57 (F): -0.057 0.197 -0.281 -0.375 6.414 0.848 RESID 58 (P): ----- 1.119 1.229 0.300 3.622 ----- RESID 59 (Q): -4.605 -0.569 -0.227 0.937 -0.295 -0.058 RESID 60 (I): 1.150 0.512 -0.089 1.751 1.161 1.059 RESID 61 (F): 4.278 0.613 -0.270 -0.040 -2.036 0.869 RESID 62 (I): 4.616 -0.094 -0.360 0.478 0.186 0.682 RESID 63 (G): -2.339 ----- 1.440 0.898 ----- 1.068 RESID 64 (S): 2.291 -0.107 -0.114 1.193 0.709 0.655 RESID 65 (V): 3.168 -0.307 1.279 1.183 -2.538 0.980 RESID 66 (H): -22.592 -0.185 ----- -0.645 -0.678 0.435 RESID 67 (V): 4.951 -0.907 0.376 4.295 -2.797 0.972 RESID 68 (G): -10.922 ----- -0.623 -3.502 ----- -2.017 RESID 69 (G): 4.352 ----- 0.895 -0.778 ----- 1.530 RESID 70 (S): -3.590 0.057 ----- 0.778 ----- -0.497 RESID 71 (D): ----- 0.090 1.311 0.276 -1.158 ----- RESID 72 (D): -0.862 -0.231 -0.785 0.943 0.508 -0.406 RESID 73 (L): -1.058 -0.017 -0.372 0.028 0.225 -0.650 RESID 74 (Y): -0.735 -0.334 0.612 1.302 -0.209 -0.077 RESID 75 (A): 0.715 0.292 0.856 0.553 -0.529 0.545 RESID 76 (L): -1.547 0.167 0.947 0.078 1.251 -0.522 RESID 77 (E): 2.601 0.626 1.243 -1.530 -0.843 -0.766 RESID 78 (D): 4.663 -0.052 0.182 0.629 -0.466 1.106 RESID 79 (E): -1.785 0.181 -1.248 -0.772 0.528 -0.134 RESID 80 (G): 1.587 ----- 1.849 0.897 ----- -0.269 RESID 81 (K): -2.465 -0.177 0.091 1.421 2.859 0.297 RESID 82 (L): 4.247 -0.090 -0.172 -0.854 -0.920 -0.360 RESID 83 (D): 0.020 0.027 0.485 1.088 -0.282 0.280 RESID 84 (S): -0.669 0.022 1.285 0.523 -0.489 0.169 RESID 85 (L): 3.417 0.032 0.515 0.223 -0.619 0.314 RESID 86 (L): 4.293 -0.364 -1.173 0.594 0.551 0.035 RESID 87 (K): -3.796 0.030 0.704 0.339 0.539 -0.355 RESID 88 (T): -0.485 0.071 2.591 0.214 0.178 0.299 RESID 89 (G): 1.700 ----- -0.507 1.857 ----- 1.157 RESID 90 (K): -6.528 -0.143 -0.983 -0.060 1.362 -0.245 RESID 91 (L): 2.650 -0.126 -1.491 -1.333 0.748 0.006 DATA CS_STAT_INFO N RMS: 4.190 ppm Count: 84 Average Difference: -0.007 +/- 4.215 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 97 Average Difference: -0.068 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.265 ppm Count: 86 Average Difference: -0.311 +/- 1.234 ppm DATA CS_STAT_INFO CA RMS: 1.750 ppm Count: 89 Average Difference: -0.302 +/- 1.734 ppm DATA CS_STAT_INFO CB RMS: 1.640 ppm Count: 79 Average Difference: -0.414 +/- 1.597 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 84 Average Difference: -0.132 +/- 0.615 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.312 110.312 107.923 2.389 RESID 3 (G): C 174.169 174.169 173.837 0.332 RESID 3 (G): CA 45.475 45.475 44.272 1.203 RESID 3 (G): H 8.679 8.679 7.981 0.698 RESID 4 (S): N 115.617 115.617 115.519 0.098 RESID 4 (S): HA 4.499 4.499 4.702 -0.203 RESID 4 (S): C 174.408 174.408 173.692 0.716 RESID 4 (S): CA 58.541 58.541 58.151 0.390 RESID 4 (S): CB 63.920 63.920 64.165 -0.245 RESID 4 (S): H 8.237 8.237 8.386 -0.149 RESID 5 (M): N 121.390 121.390 119.727 1.663 RESID 5 (M): HA 4.702 4.702 4.713 -0.011 RESID 5 (M): C 176.122 176.122 174.295 1.827 RESID 5 (M): CA 55.600 55.600 55.211 0.390 RESID 5 (M): CB 34.357 34.357 33.814 0.543 RESID 5 (M): H 8.309 8.309 8.208 0.101 RESID 6 (V): N 117.990 117.990 118.452 -0.462 RESID 6 (V): HA 4.201 4.201 4.198 0.003 RESID 6 (V): C 174.450 174.450 174.684 -0.234 RESID 6 (V): CA 61.418 61.418 62.168 -0.750 RESID 6 (V): CB 32.585 32.585 32.161 0.424 RESID 6 (V): H 8.175 8.175 8.522 -0.347 RESID 7 (D): N 121.785 121.785 118.654 3.131 RESID 7 (D): HA 4.568 4.568 4.874 -0.306 RESID 7 (D): C 175.866 175.866 175.295 0.571 RESID 7 (D): CA 55.168 55.168 53.178 1.990 RESID 7 (D): CB 41.599 41.599 43.954 -2.355 RESID 7 (D): H 8.332 8.332 8.329 0.003 RESID 8 (V): N 124.023 124.023 121.598 2.425 RESID 8 (V): HA 4.998 4.998 4.842 0.156 RESID 8 (V): C 174.859 174.859 176.134 -1.275 RESID 8 (V): CA 61.461 61.461 62.294 -0.833 RESID 8 (V): CB 33.321 33.321 32.184 1.137 RESID 8 (V): H 8.658 8.658 8.635 0.023 RESID 9 (I): N 129.744 129.744 127.108 2.636 RESID 9 (I): HA 5.011 5.011 4.643 0.368 RESID 9 (I): C 174.323 174.323 174.201 0.122 RESID 9 (I): CA 59.697 59.697 60.541 -0.844 RESID 9 (I): CB 41.279 41.279 41.893 -0.614 RESID 9 (I): H 9.306 9.306 8.577 0.729 RESID 10 (I): N 123.657 123.657 123.855 -0.198 RESID 10 (I): HA 5.399 5.399 5.224 0.175 RESID 10 (I): C 173.066 173.066 174.047 -0.981 RESID 10 (I): CA 58.489 58.489 58.217 0.272 RESID 10 (I): CB 41.797 41.797 42.329 -0.532 RESID 10 (I): H 8.734 8.734 8.724 0.010 RESID 11 (Y): N 128.973 128.973 127.004 1.969 RESID 11 (Y): HA 5.687 5.687 4.725 0.962 RESID 11 (Y): C 176.756 176.756 174.622 2.134 RESID 11 (Y): CA 57.408 57.408 58.325 -0.917 RESID 11 (Y): CB 40.284 40.284 38.559 1.724 RESID 11 (Y): H 9.292 9.292 9.158 0.134 RESID 12 (T): N 112.725 112.725 116.603 -3.878 RESID 12 (T): HA 5.732 5.732 4.533 1.199 RESID 12 (T): C 172.866 172.866 173.372 -0.506 RESID 12 (T): CA 59.671 59.671 60.953 -1.282 RESID 12 (T): CB 72.735 72.735 71.179 1.556 RESID 12 (T): H 9.253 9.253 7.914 1.339 RESID 13 (R): N 116.857 116.857 122.955 -6.098 RESID 13 (R): HA 4.785 4.785 4.328 0.457 RESID 13 (R): C 173.407 173.407 175.318 -1.911 RESID 13 (R): CA 53.254 53.254 55.689 -2.435 RESID 13 (R): CB 31.597 31.597 29.427 2.170 RESID 13 (R): H 8.695 8.695 8.425 0.270 RESID 14 (P): HA 4.161 4.161 4.350 -0.189 RESID 14 (P): C 177.642 177.642 176.670 0.972 RESID 14 (P): CA 57.978 57.978 63.059 -5.081 RESID 14 (P): CB 30.197 30.197 30.354 -0.157 RESID 15 (G): N 108.958 108.958 112.175 -3.217 RESID 15 (G): C 173.520 173.520 173.963 -0.443 RESID 15 (G): CA 46.033 46.033 45.529 0.505 RESID 15 (G): H 8.534 8.534 8.660 -0.126 RESID 16 (C): N 122.701 122.701 122.599 0.102 RESID 16 (C): HA 5.035 5.035 4.537 0.498 RESID 16 (C): C 175.994 175.994 173.392 2.602 RESID 16 (C): CA 55.218 55.218 59.816 -4.598 RESID 16 (C): CB 31.714 31.714 27.541 4.173 RESID 16 (C): H 7.476 7.476 8.864 -1.388 RESID 17 (P): HA 4.340 4.340 4.685 -0.345 RESID 17 (P): C 178.531 178.531 176.798 1.733 RESID 17 (P): CA 64.531 64.531 62.784 1.747 RESID 17 (P): CB 32.140 32.140 32.060 0.080 RESID 18 (Y): N 121.799 121.799 119.011 2.788 RESID 18 (Y): HA 4.422 4.422 4.370 0.052 RESID 18 (Y): C 178.508 178.508 176.796 1.712 RESID 18 (Y): CA 61.076 61.076 57.839 3.237 RESID 18 (Y): CB 38.433 38.433 38.472 -0.039 RESID 18 (Y): H 8.148 8.148 8.674 -0.526 RESID 19 (C): N 122.966 122.966 115.653 7.313 RESID 19 (C): HA 4.002 4.002 4.141 -0.139 RESID 19 (C): C 177.642 177.642 175.570 2.072 RESID 19 (C): CA 64.471 64.471 59.147 5.324 RESID 19 (C): CB 31.017 31.017 26.360 4.657 RESID 19 (C): H 7.833 7.833 8.606 -0.773 RESID 20 (A): N 121.738 121.738 123.565 -1.827 RESID 20 (A): HA 4.150 4.150 4.111 0.039 RESID 20 (A): C 180.531 180.531 179.277 1.254 RESID 20 (A): CA 55.584 55.584 53.616 1.968 RESID 20 (A): CB 18.029 18.029 19.538 -1.509 RESID 20 (A): H 7.080 7.080 8.531 -1.451 RESID 21 (R): N 119.812 119.812 119.779 0.033 RESID 21 (R): HA 4.242 4.242 4.117 0.125 RESID 21 (R): CA 57.925 57.925 59.615 -1.690 RESID 21 (R): CB 29.868 29.868 29.824 0.044 RESID 21 (R): H 8.039 8.039 8.439 -0.400 RESID 22 (A): N 124.459 124.459 121.690 2.769 RESID 22 (A): HA 4.140 4.140 4.055 0.085 RESID 22 (A): C 178.267 178.267 179.542 -1.275 RESID 22 (A): CA 55.671 55.671 54.878 0.793 RESID 22 (A): CB 19.225 19.225 18.151 1.074 RESID 22 (A): H 7.768 7.768 8.352 -0.584 RESID 23 (K): N 116.014 116.014 118.451 -2.437 RESID 23 (K): HA 3.301 3.301 3.488 -0.187 RESID 23 (K): C 177.995 177.995 178.642 -0.647 RESID 23 (K): CA 60.722 60.722 58.313 2.409 RESID 23 (K): CB 31.650 31.650 31.786 -0.136 RESID 23 (K): H 7.984 7.984 7.568 0.416 RESID 24 (A): N 120.042 120.042 122.274 -2.232 RESID 24 (A): HA 4.210 4.210 4.033 0.177 RESID 24 (A): C 180.610 180.610 179.595 1.015 RESID 24 (A): CA 54.865 54.865 54.929 -0.064 RESID 24 (A): CB 17.936 17.936 18.189 -0.253 RESID 24 (A): H 8.040 8.040 8.000 0.040 RESID 25 (L): N 119.514 119.514 119.456 0.058 RESID 25 (L): HA 4.152 4.152 3.880 0.272 RESID 25 (L): C 177.834 177.834 178.631 -0.797 RESID 25 (L): CA 57.688 57.688 57.807 -0.119 RESID 25 (L): CB 40.735 40.735 41.689 -0.954 RESID 25 (L): H 7.150 7.150 7.293 -0.143 RESID 26 (L): N 117.253 117.253 116.140 1.113 RESID 26 (L): HA 3.753 3.753 3.869 -0.116 RESID 26 (L): C 178.553 178.553 178.582 -0.029 RESID 26 (L): CA 58.475 58.475 57.519 0.956 RESID 26 (L): CB 41.064 41.064 41.141 -0.077 RESID 26 (L): H 7.576 7.576 7.498 0.078 RESID 27 (A): N 119.606 119.606 118.227 1.379 RESID 27 (A): HA 4.341 4.341 4.271 0.070 RESID 27 (A): C 182.219 182.219 178.843 3.376 RESID 27 (A): CA 55.326 55.326 53.775 1.551 RESID 27 (A): CB 18.108 18.108 18.844 -0.736 RESID 27 (A): H 8.629 8.629 7.660 0.969 RESID 28 (R): N 121.081 121.081 119.878 1.203 RESID 28 (R): HA 4.165 4.165 4.211 -0.046 RESID 28 (R): C 178.659 178.659 177.722 0.937 RESID 28 (R): CA 59.181 59.181 57.498 1.683 RESID 28 (R): CB 29.920 29.920 30.893 -0.973 RESID 28 (R): H 7.992 7.992 7.870 0.122 RESID 29 (K): N 115.790 115.790 116.973 -1.183 RESID 29 (K): HA 4.234 4.234 4.450 -0.216 RESID 29 (K): C 176.666 176.666 176.653 0.013 RESID 29 (K): CA 54.945 54.945 55.700 -0.755 RESID 29 (K): CB 31.441 31.441 32.650 -1.209 RESID 29 (K): H 7.663 7.663 7.755 -0.092 RESID 30 (G): N 107.767 107.767 108.699 -0.932 RESID 30 (G): C 174.014 174.014 174.759 -0.745 RESID 30 (G): CA 45.405 45.405 45.855 -0.450 RESID 30 (G): H 7.930 7.930 8.283 -0.353 RESID 31 (A): N 122.192 122.192 120.456 1.736 RESID 31 (A): HA 4.503 4.503 4.273 0.230 RESID 31 (A): C 176.691 176.691 177.100 -0.409 RESID 31 (A): CA 51.631 51.631 52.504 -0.873 RESID 31 (A): CB 19.938 19.938 20.073 -0.135 RESID 31 (A): H 7.844 7.844 7.583 0.261 RESID 32 (E): N 123.903 123.903 120.056 3.847 RESID 32 (E): HA 4.235 4.235 4.372 -0.137 RESID 32 (E): C 176.080 176.080 175.380 0.700 RESID 32 (E): CA 55.735 55.735 56.353 -0.618 RESID 32 (E): CB 29.777 29.777 31.211 -1.434 RESID 32 (E): H 8.337 8.337 8.557 -0.220 RESID 33 (F): N 116.634 116.634 115.310 1.324 RESID 33 (F): HA 5.232 5.232 5.167 0.065 RESID 33 (F): C 173.397 173.397 173.454 -0.057 RESID 33 (F): CA 55.221 55.221 56.427 -1.206 RESID 33 (F): CB 41.508 41.508 41.096 0.411 RESID 33 (F): H 7.640 7.640 7.691 -0.051 RESID 34 (N): N 120.133 120.133 119.983 0.150 RESID 34 (N): HA 4.971 4.971 4.891 0.080 RESID 34 (N): C 173.199 173.199 174.340 -1.141 RESID 34 (N): CA 52.180 52.180 51.775 0.405 RESID 34 (N): CB 39.840 39.840 40.983 -1.143 RESID 34 (N): H 8.921 8.921 8.430 0.491 RESID 35 (E): N 126.204 126.204 124.459 1.745 RESID 35 (E): HA 5.178 5.178 4.654 0.524 RESID 35 (E): C 175.185 175.185 175.764 -0.579 RESID 35 (E): CA 54.551 54.551 56.453 -1.902 RESID 35 (E): CB 31.437 31.437 30.863 0.574 RESID 35 (E): H 8.758 8.758 8.717 0.041 RESID 36 (I): N 130.012 130.012 122.952 7.060 RESID 36 (I): HA 4.161 4.161 4.157 0.004 RESID 36 (I): C 174.987 174.987 174.667 0.320 RESID 36 (I): CA 60.183 60.183 59.651 0.532 RESID 36 (I): CB 40.273 40.273 39.281 0.992 RESID 36 (I): H 9.080 9.080 7.970 1.110 RESID 37 (D): N 125.921 125.921 126.707 -0.786 RESID 37 (D): HA 5.002 5.002 4.519 0.483 RESID 37 (D): C 176.847 176.847 174.887 1.960 RESID 37 (D): CA 52.878 52.878 53.914 -1.036 RESID 37 (D): CB 39.290 39.290 40.644 -1.354 RESID 37 (D): H 8.515 8.515 8.589 -0.074 RESID 38 (A): N 130.525 130.525 126.313 4.212 RESID 38 (A): HA 4.658 4.658 4.495 0.163 RESID 38 (A): C 175.507 175.507 177.252 -1.745 RESID 38 (A): CA 51.920 51.920 51.604 0.316 RESID 38 (A): CB 20.612 20.612 20.886 -0.274 RESID 38 (A): H 8.845 8.845 7.715 1.129 RESID 39 (S): N 111.653 111.653 111.663 -0.010 RESID 39 (S): HA 4.425 4.425 4.113 0.312 RESID 39 (S): C 176.988 176.988 174.252 2.736 RESID 39 (S): CA 59.504 59.504 59.715 -0.211 RESID 39 (S): CB 64.768 64.768 61.836 2.932 RESID 39 (S): H 8.727 8.727 8.835 -0.108 RESID 40 (A): N 124.164 124.164 121.387 2.777 RESID 40 (A): HA 4.229 4.229 4.474 -0.245 RESID 40 (A): C 178.039 178.039 177.305 0.734 RESID 40 (A): CA 54.847 54.847 52.982 1.865 RESID 40 (A): CB 20.378 20.378 20.104 0.274 RESID 40 (A): H 7.543 7.543 8.306 -0.763 RESID 41 (T): N 106.060 106.060 113.295 -7.235 RESID 41 (T): HA 5.006 5.006 4.850 0.156 RESID 41 (T): C 173.200 173.200 172.985 0.215 RESID 41 (T): CA 57.856 57.856 58.595 -0.739 RESID 41 (T): CB 70.541 70.541 70.330 0.211 RESID 41 (T): H 7.162 7.162 7.531 -0.369 RESID 42 (P): HA 4.325 4.325 4.415 -0.090 RESID 42 (P): C 179.534 179.534 177.849 1.685 RESID 42 (P): CA 64.807 64.807 64.599 0.208 RESID 42 (P): CB 31.741 31.741 32.142 -0.401 RESID 43 (E): N 118.723 118.723 119.824 -1.101 RESID 43 (E): HA 4.108 4.108 4.118 -0.010 RESID 43 (E): C 179.692 179.692 178.532 1.160 RESID 43 (E): CA 60.721 60.721 59.386 1.335 RESID 43 (E): CB 28.551 28.551 29.641 -1.090 RESID 43 (E): H 9.124 9.124 8.050 1.074 RESID 44 (L): N 121.970 121.970 119.123 2.847 RESID 44 (L): HA 4.340 4.340 4.110 0.230 RESID 44 (L): C 178.924 178.924 179.040 -0.116 RESID 44 (L): CA 57.472 57.472 58.011 -0.539 RESID 44 (L): CB 42.432 42.432 41.855 0.577 RESID 44 (L): H 7.838 7.838 7.835 0.003 RESID 45 (R): N 122.130 122.130 117.693 4.437 RESID 45 (R): HA 4.093 4.093 4.000 0.093 RESID 45 (R): C 178.955 178.955 178.332 0.623 RESID 45 (R): CA 60.124 60.124 59.199 0.925 RESID 45 (R): CB 30.147 30.147 29.432 0.715 RESID 45 (R): H 7.762 7.762 7.733 0.029 RESID 46 (A): N 121.165 121.165 121.915 -0.750 RESID 46 (A): HA 4.136 4.136 4.177 -0.041 RESID 46 (A): C 179.912 179.912 179.630 0.282 RESID 46 (A): CA 54.945 54.945 54.604 0.341 RESID 46 (A): CB 17.712 17.712 18.068 -0.356 RESID 46 (A): H 8.160 8.160 7.673 0.487 RESID 47 (E): N 120.906 120.906 119.996 0.910 RESID 47 (E): HA 4.053 4.053 4.053 -0.000 RESID 47 (E): C 178.039 178.039 179.030 -0.991 RESID 47 (E): CA 59.500 59.500 59.319 0.181 RESID 47 (E): CB 29.811 29.811 29.483 0.328 RESID 47 (E): H 7.918 7.918 7.876 0.042 RESID 48 (M): N 118.645 118.645 116.912 1.733 RESID 48 (M): HA 2.897 2.897 4.217 -1.320 RESID 48 (M): C 180.282 180.282 178.324 1.958 RESID 48 (M): CA 59.540 59.540 58.885 0.656 RESID 48 (M): CB 33.502 33.502 32.540 0.962 RESID 48 (M): H 8.047 8.047 7.666 0.381 RESID 49 (Q): N 122.104 122.104 119.804 2.300 RESID 49 (Q): HA 4.339 4.339 4.110 0.229 RESID 49 (Q): C 178.780 178.780 177.977 0.803 RESID 49 (Q): CA 58.744 58.744 58.503 0.241 RESID 49 (Q): CB 28.238 28.238 28.120 0.117 RESID 49 (Q): H 8.237 8.237 7.939 0.298 RESID 50 (E): N 121.947 121.947 119.841 2.106 RESID 50 (E): HA 3.969 3.969 4.090 -0.121 RESID 50 (E): C 178.863 178.863 177.913 0.950 RESID 50 (E): CA 59.131 59.131 58.844 0.287 RESID 50 (E): CB 29.719 29.719 29.637 0.082 RESID 50 (E): H 8.659 8.659 7.889 0.770 RESID 51 (R): N 115.832 115.832 116.587 -0.755 RESID 51 (R): HA 4.060 4.060 4.368 -0.308 RESID 51 (R): C 177.748 177.748 176.379 1.369 RESID 51 (R): CA 58.480 58.480 56.079 2.401 RESID 51 (R): CB 31.158 31.158 30.860 0.298 RESID 51 (R): H 8.231 8.231 7.828 0.403 RESID 52 (S): N 109.790 109.790 114.058 -4.268 RESID 52 (S): HA 3.759 3.759 4.181 -0.422 RESID 52 (S): C 174.149 174.149 174.597 -0.448 RESID 52 (S): CA 58.883 58.883 58.895 -0.012 RESID 52 (S): CB 66.744 66.744 61.910 4.834 RESID 52 (S): H 8.032 8.032 8.349 -0.317 RESID 53 (G): N 112.524 112.524 108.950 3.574 RESID 53 (G): C 173.690 173.690 174.245 -0.555 RESID 53 (G): CA 46.093 46.093 44.731 1.362 RESID 53 (G): H 8.239 8.239 8.071 0.168 RESID 54 (R): N 119.453 119.453 118.952 0.501 RESID 54 (R): HA 4.653 4.653 4.065 0.588 RESID 54 (R): C 174.144 174.144 175.727 -1.583 RESID 54 (R): CA 54.660 54.660 56.651 -1.991 RESID 54 (R): CB 35.255 35.255 30.309 4.946 RESID 54 (R): H 8.309 8.309 8.332 -0.023 RESID 55 (N): N 112.521 112.521 117.550 -5.029 RESID 55 (N): HA 4.693 4.693 4.838 -0.145 RESID 55 (N): C 175.197 175.197 174.274 0.923 RESID 55 (N): CA 51.681 51.681 52.758 -1.077 RESID 55 (N): CB 39.468 39.468 39.194 0.274 RESID 55 (N): H 8.154 8.154 8.395 -0.241 RESID 56 (T): N 107.919 107.919 112.855 -4.936 RESID 56 (T): HA 4.356 4.356 4.229 0.127 RESID 56 (T): C 172.477 172.477 173.734 -1.257 RESID 56 (T): CA 59.438 59.438 61.931 -2.493 RESID 56 (T): CB 70.636 70.636 69.528 1.108 RESID 56 (T): H 6.778 6.778 7.454 -0.676 RESID 57 (F): N 117.789 117.789 118.604 -0.815 RESID 57 (F): HA 4.725 4.725 4.995 -0.270 RESID 57 (F): C 174.241 174.241 173.053 1.188 RESID 57 (F): CA 55.088 55.088 53.489 1.599 RESID 57 (F): CB 43.506 43.506 38.400 5.106 RESID 57 (F): H 8.469 8.469 6.816 1.653 RESID 58 (P): HA 5.613 5.613 4.571 1.042 RESID 58 (P): C 177.062 177.062 176.021 1.041 RESID 58 (P): CA 63.182 63.182 62.813 0.369 RESID 58 (P): CB 36.461 36.461 33.012 3.449 RESID 59 (Q): N 112.113 112.113 116.481 -4.368 RESID 59 (Q): HA 4.820 4.820 5.266 -0.446 RESID 59 (Q): C 175.655 175.655 175.810 -0.155 RESID 59 (Q): CA 55.168 55.168 53.809 1.359 RESID 59 (Q): CB 31.479 31.479 31.765 -0.286 RESID 59 (Q): H 8.041 8.041 8.206 -0.165 RESID 60 (I): N 123.134 123.134 121.228 1.906 RESID 60 (I): HA 4.958 4.958 4.773 0.185 RESID 60 (I): C 174.350 174.350 174.724 -0.374 RESID 60 (I): CA 61.174 61.174 59.127 2.047 RESID 60 (I): CB 40.828 40.828 39.350 1.478 RESID 60 (I): H 8.940 8.940 7.918 1.022 RESID 61 (F): N 128.163 128.163 122.065 6.098 RESID 61 (F): HA 5.393 5.393 4.765 0.628 RESID 61 (F): C 174.659 174.659 174.501 0.158 RESID 61 (F): CA 56.646 56.646 57.066 -0.421 RESID 61 (F): CB 41.735 41.735 43.788 -2.053 RESID 61 (F): H 9.645 9.645 8.469 1.176 RESID 62 (I): N 122.592 122.592 118.373 4.219 RESID 62 (I): HA 4.630 4.630 4.719 -0.089 RESID 62 (I): C 175.360 175.360 175.822 -0.462 RESID 62 (I): CA 61.008 61.008 60.044 0.964 RESID 62 (I): CB 39.569 39.569 39.823 -0.254 RESID 62 (I): H 9.066 9.066 8.152 0.914 RESID 63 (G): N 116.263 116.263 118.975 -2.712 RESID 63 (G): C 175.630 175.630 174.562 1.068 RESID 63 (G): CA 47.253 47.253 46.584 0.669 RESID 63 (G): H 9.307 9.307 8.428 0.879 RESID 64 (S): N 122.053 122.053 119.660 2.393 RESID 64 (S): HA 4.566 4.566 4.725 -0.159 RESID 64 (S): C 173.891 173.891 174.137 -0.246 RESID 64 (S): CA 59.071 59.071 57.979 1.092 RESID 64 (S): CB 63.895 63.895 63.610 0.285 RESID 64 (S): H 9.236 9.236 8.583 0.653 RESID 65 (V): N 124.553 124.553 121.418 3.135 RESID 65 (V): HA 4.077 4.077 4.380 -0.303 RESID 65 (V): C 175.294 175.294 174.380 0.914 RESID 65 (V): CA 62.735 62.735 61.043 1.692 RESID 65 (V): CB 33.078 33.078 34.908 -1.830 RESID 65 (V): H 8.494 8.494 7.747 0.747 RESID 66 (H): N 102.561 102.561 123.933 -21.372 RESID 66 (H): HA 4.362 4.362 4.298 0.064 RESID 66 (H): CA 54.613 54.613 55.332 -0.719 RESID 66 (H): CB 30.941 30.941 31.362 -0.421 RESID 66 (H): H 8.966 8.966 8.540 0.426 RESID 67 (V): N 130.151 130.151 124.134 6.017 RESID 67 (V): HA 3.430 3.430 4.327 -0.897 RESID 67 (V): C 174.677 174.677 175.409 -0.732 RESID 67 (V): CA 64.029 64.029 60.821 3.208 RESID 67 (V): CB 32.426 32.426 35.545 -3.119 RESID 67 (V): H 8.214 8.214 7.254 0.960 RESID 68 (G): N 102.768 102.768 114.999 -12.231 RESID 68 (G): C 173.023 173.023 173.760 -0.737 RESID 68 (G): CA 43.780 43.780 46.612 -2.832 RESID 68 (G): H 6.436 6.436 8.863 -2.427 RESID 69 (G): N 110.061 110.061 105.981 4.080 RESID 69 (G): C 175.375 175.375 174.390 0.985 RESID 69 (G): CA 43.923 43.923 44.757 -0.834 RESID 69 (G): H 9.004 9.004 7.335 1.669 RESID 70 (S): N 113.592 113.592 116.115 -2.523 RESID 70 (S): HA 3.894 3.894 4.011 -0.117 RESID 70 (S): CA 62.816 62.816 62.227 0.589 RESID 70 (S): H 8.088 8.088 8.593 -0.505 RESID 71 (D): HA 4.404 4.404 4.199 0.205 RESID 71 (D): C 179.115 179.115 178.103 1.012 RESID 71 (D): CA 57.610 57.610 57.389 0.221 RESID 71 (D): CB 39.325 39.325 40.576 -1.251 RESID 72 (D): N 119.325 119.325 119.893 -0.568 RESID 72 (D): HA 4.346 4.346 4.467 -0.121 RESID 72 (D): C 177.816 177.816 178.555 -0.739 RESID 72 (D): CA 57.213 57.213 57.341 -0.128 RESID 72 (D): CB 41.409 41.409 40.892 0.517 RESID 72 (D): H 7.232 7.232 7.632 -0.400 RESID 73 (L): N 121.336 121.336 121.655 -0.319 RESID 73 (L): HA 3.773 3.773 3.822 -0.049 RESID 73 (L): C 177.957 177.957 178.394 -0.437 RESID 73 (L): CA 58.354 58.354 58.201 0.153 RESID 73 (L): CB 42.176 42.176 41.999 0.177 RESID 73 (L): H 7.789 7.789 7.971 -0.182 RESID 74 (Y): N 116.570 116.570 117.496 -0.926 RESID 74 (Y): HA 3.749 3.749 4.142 -0.393 RESID 74 (Y): C 178.275 178.275 177.763 0.512 RESID 74 (Y): CA 62.698 62.698 61.563 1.135 RESID 74 (Y): CB 37.511 37.511 38.103 -0.592 RESID 74 (Y): H 8.318 8.318 8.365 -0.047 RESID 75 (A): N 122.593 122.593 122.689 -0.096 RESID 75 (A): HA 4.255 4.255 3.963 0.292 RESID 75 (A): C 180.162 180.162 179.433 0.729 RESID 75 (A): CA 55.603 55.603 55.182 0.421 RESID 75 (A): CB 17.629 17.629 18.143 -0.514 RESID 75 (A): H 8.082 8.082 7.680 0.402 RESID 76 (L): N 116.647 116.647 117.641 -0.994 RESID 76 (L): HA 4.055 4.055 3.891 0.164 RESID 76 (L): C 179.538 179.538 178.877 0.661 RESID 76 (L): CA 57.856 57.856 58.013 -0.157 RESID 76 (L): CB 42.677 42.677 41.349 1.327 RESID 76 (L): H 7.389 7.389 8.039 -0.650 RESID 77 (E): N 121.342 121.342 119.626 1.716 RESID 77 (E): HA 4.597 4.597 3.962 0.635 RESID 77 (E): C 179.674 179.674 178.883 0.791 RESID 77 (E): CA 58.031 58.031 59.509 -1.478 RESID 77 (E): CB 28.117 28.117 28.902 -0.785 RESID 77 (E): H 7.461 7.461 7.782 -0.321 RESID 78 (D): N 123.339 123.339 119.729 3.610 RESID 78 (D): HA 4.451 4.451 4.507 -0.056 RESID 78 (D): C 178.412 178.412 178.316 0.096 RESID 78 (D): CA 57.470 57.470 56.786 0.684 RESID 78 (D): CB 40.544 40.544 41.175 -0.631 RESID 78 (D): H 8.650 8.650 7.725 0.925 RESID 79 (E): N 115.360 115.360 117.483 -2.123 RESID 79 (E): HA 4.332 4.332 4.177 0.155 RESID 79 (E): C 176.861 176.861 177.780 -0.919 RESID 79 (E): CA 56.315 56.315 56.879 -0.564 RESID 79 (E): CB 30.701 30.701 30.258 0.443 RESID 79 (E): H 7.791 7.791 7.932 -0.141 RESID 80 (G): N 108.851 108.851 107.560 1.291 RESID 80 (G): C 176.085 176.085 174.121 1.964 RESID 80 (G): CA 46.241 46.241 44.968 1.272 RESID 80 (G): H 8.078 8.078 8.311 -0.233 RESID 81 (K): N 116.858 116.858 119.244 -2.386 RESID 81 (K): HA 4.445 4.445 4.665 -0.220 RESID 81 (K): C 176.789 176.789 175.682 1.107 RESID 81 (K): CA 56.568 56.568 55.231 1.337 RESID 81 (K): CB 36.004 36.004 33.312 2.692 RESID 81 (K): H 8.216 8.216 8.378 -0.162 RESID 82 (L): N 122.543 122.543 116.288 6.255 RESID 82 (L): HA 4.041 4.041 4.206 -0.165 RESID 82 (L): C 177.466 177.466 177.492 -0.026 RESID 82 (L): CA 57.497 57.497 57.091 0.406 RESID 82 (L): CB 40.489 40.489 42.077 -1.588 RESID 82 (L): H 7.516 7.516 7.835 -0.319 RESID 83 (D): N 119.643 119.643 120.652 -1.009 RESID 83 (D): HA 4.306 4.306 4.281 0.025 RESID 83 (D): C 178.744 178.744 178.036 0.708 RESID 83 (D): CA 58.738 58.738 57.555 1.183 RESID 83 (D): CB 39.954 39.954 40.409 -0.455 RESID 83 (D): H 8.662 8.662 8.620 0.042 RESID 84 (S): N 113.208 113.208 115.582 -2.374 RESID 84 (S): HA 4.266 4.266 4.284 -0.018 RESID 84 (S): C 177.581 177.581 176.725 0.856 RESID 84 (S): CA 61.483 61.483 61.211 0.272 RESID 84 (S): CB 62.667 62.667 62.840 -0.173 RESID 84 (S): H 8.425 8.425 8.584 -0.159 RESID 85 (L): N 126.393 126.393 123.322 3.071 RESID 85 (L): HA 4.355 4.355 4.279 0.076 RESID 85 (L): C 178.692 178.692 178.151 0.541 RESID 85 (L): CA 58.409 58.409 57.821 0.588 RESID 85 (L): CB 41.515 41.515 42.037 -0.522 RESID 85 (L): H 7.577 7.577 7.640 -0.063 RESID 86 (L): N 117.833 117.833 114.214 3.619 RESID 86 (L): HA 3.883 3.883 4.274 -0.391 RESID 86 (L): C 177.470 177.470 178.297 -0.827 RESID 86 (L): CA 57.781 57.781 57.041 0.740 RESID 86 (L): CB 41.802 41.802 41.176 0.626 RESID 86 (L): H 8.406 8.406 8.364 0.042 RESID 87 (K): N 113.997 113.997 117.195 -3.198 RESID 87 (K): HA 4.389 4.389 4.185 0.204 RESID 87 (K): C 178.282 178.282 177.146 1.136 RESID 87 (K): CA 58.334 58.334 58.619 -0.285 RESID 87 (K): CB 33.913 33.913 33.328 0.585 RESID 87 (K): H 7.548 7.548 7.794 -0.246 RESID 88 (T): N 106.050 106.050 108.439 -2.389 RESID 88 (T): HA 4.545 4.545 4.442 0.103 RESID 88 (T): C 176.566 176.566 173.220 3.346 RESID 88 (T): CA 62.396 62.396 61.963 0.433 RESID 88 (T): CB 72.438 72.438 71.329 1.109 RESID 88 (T): H 8.178 8.178 7.717 0.461 RESID 89 (G): N 112.811 112.811 110.827 1.984 RESID 89 (G): C 171.985 171.985 172.237 -0.252 RESID 89 (G): CA 46.816 46.816 45.117 1.699 RESID 89 (G): H 9.153 9.153 7.961 1.192 RESID 90 (K): N 117.650 117.650 122.779 -5.129 RESID 90 (K): HA 4.510 4.510 4.665 -0.155 RESID 90 (K): C 174.330 174.330 174.529 -0.199 RESID 90 (K): CA 54.609 54.609 54.583 0.026 RESID 90 (K): CB 35.701 35.701 34.992 0.709 RESID 90 (K): H 7.940 7.940 8.043 -0.103 RESID 91 (L): N 123.149 123.149 116.907 6.242 RESID 91 (L): HA 4.469 4.469 4.658 -0.189 RESID 91 (L): C 175.848 175.848 176.978 -1.130 RESID 91 (L): CA 54.600 54.600 54.987 -0.387 RESID 91 (L): CB 43.011 43.011 42.039 0.972 RESID 91 (L): H 8.501 8.501 8.125 0.376 N HA C CA CB H RESID 4 (S): 0.098 -0.203 0.716 0.390 -0.245 -0.149 RESID 5 (M): 1.663 -0.011 1.827 0.390 0.543 0.101 RESID 6 (V): -0.462 0.003 -0.234 -0.750 0.424 -0.347 RESID 7 (D): 3.131 -0.306 0.571 1.990 -2.355 0.003 RESID 8 (V): 2.425 0.156 -1.275 -0.833 1.137 0.023 RESID 9 (I): 2.636 0.368 0.122 -0.844 -0.614 0.729 RESID 10 (I): -0.198 0.175 -0.981 0.272 -0.532 0.010 RESID 11 (Y): 1.969 0.962 2.134 -0.917 1.724 0.134 RESID 12 (T): -3.878 1.199 -0.506 -1.282 1.556 1.339 RESID 13 (R): -6.098 0.457 -1.911 -2.435 2.170 0.270 RESID 14 (P): ----- -0.189 0.972 -5.081 -0.157 ----- RESID 15 (G): -3.217 ----- -0.443 0.505 ----- -0.126 RESID 16 (C): 0.102 0.498 2.602 -4.598 4.173 -1.388 RESID 17 (P): ----- -0.345 1.733 1.747 0.080 ----- RESID 18 (Y): 2.788 0.052 1.712 3.237 -0.039 -0.526 RESID 19 (C): 7.313 -0.139 2.072 5.324 4.657 -0.773 RESID 20 (A): -1.827 0.039 1.254 1.968 -1.509 -1.451 RESID 21 (R): 0.033 0.125 ----- -1.690 0.044 -0.400 RESID 22 (A): 2.769 0.085 -1.275 0.793 1.074 -0.584 RESID 23 (K): -2.437 -0.187 -0.647 2.409 -0.136 0.416 RESID 24 (A): -2.232 0.177 1.015 -0.064 -0.253 0.040 RESID 25 (L): 0.058 0.272 -0.797 -0.119 -0.954 -0.143 RESID 26 (L): 1.113 -0.116 -0.029 0.956 -0.077 0.078 RESID 27 (A): 1.379 0.070 3.376 1.551 -0.736 0.969 RESID 28 (R): 1.203 -0.046 0.937 1.683 -0.973 0.122 RESID 29 (K): -1.183 -0.216 0.013 -0.755 -1.209 -0.092 RESID 30 (G): -0.932 ----- -0.745 -0.450 ----- -0.353 RESID 31 (A): 1.736 0.230 -0.409 -0.873 -0.135 0.261 RESID 32 (E): 3.847 -0.137 0.700 -0.618 -1.434 -0.220 RESID 33 (F): 1.324 0.065 -0.057 -1.206 0.411 -0.051 RESID 34 (N): 0.150 0.080 -1.141 0.405 -1.143 0.491 RESID 35 (E): 1.745 0.524 -0.579 -1.902 0.574 0.041 RESID 36 (I): 7.060 0.004 0.320 0.532 0.992 1.110 RESID 37 (D): -0.786 0.483 1.960 -1.036 -1.354 -0.074 RESID 38 (A): 4.212 0.163 -1.745 0.316 -0.274 1.129 RESID 39 (S): -0.010 0.312 2.736 -0.211 2.932 -0.108 RESID 40 (A): 2.777 -0.245 0.734 1.865 0.274 -0.763 RESID 41 (T): -7.235 0.156 0.215 -0.739 0.211 -0.369 RESID 42 (P): ----- -0.090 1.685 0.208 -0.401 ----- RESID 43 (E): -1.101 -0.010 1.160 1.335 -1.090 1.074 RESID 44 (L): 2.847 0.230 -0.116 -0.539 0.577 0.003 RESID 45 (R): 4.437 0.093 0.623 0.925 0.715 0.029 RESID 46 (A): -0.750 -0.041 0.282 0.341 -0.356 0.487 RESID 47 (E): 0.910 -0.000 -0.991 0.181 0.328 0.042 RESID 48 (M): 1.733 -1.320 1.958 0.656 0.962 0.381 RESID 49 (Q): 2.300 0.229 0.803 0.241 0.117 0.298 RESID 50 (E): 2.106 -0.121 0.950 0.287 0.082 0.770 RESID 51 (R): -0.755 -0.308 1.369 2.401 0.298 0.403 RESID 52 (S): -4.268 -0.422 -0.448 -0.012 4.834 -0.317 RESID 53 (G): 3.574 ----- -0.555 1.362 ----- 0.168 RESID 54 (R): 0.501 0.588 -1.583 -1.991 4.946 -0.023 RESID 55 (N): -5.029 -0.145 0.923 -1.077 0.274 -0.241 RESID 56 (T): -4.936 0.127 -1.257 -2.493 1.108 -0.676 RESID 57 (F): -0.815 -0.270 1.188 1.599 5.106 1.653 RESID 58 (P): ----- 1.042 1.041 0.369 3.449 ----- RESID 59 (Q): -4.368 -0.446 -0.155 1.359 -0.286 -0.165 RESID 60 (I): 1.906 0.185 -0.374 2.047 1.478 1.022 RESID 61 (F): 6.098 0.628 0.158 -0.421 -2.053 1.176 RESID 62 (I): 4.219 -0.089 -0.462 0.964 -0.254 0.914 RESID 63 (G): -2.712 ----- 1.068 0.669 ----- 0.879 RESID 64 (S): 2.393 -0.159 -0.246 1.092 0.285 0.653 RESID 65 (V): 3.135 -0.303 0.914 1.692 -1.830 0.747 RESID 66 (H): -21.372 0.064 ----- -0.719 -0.421 0.426 RESID 67 (V): 6.017 -0.897 -0.732 3.208 -3.119 0.960 RESID 68 (G): -12.231 ----- -0.737 -2.832 ----- -2.427 RESID 69 (G): 4.080 ----- 0.985 -0.834 ----- 1.669 RESID 70 (S): -2.523 -0.117 ----- 0.589 ----- -0.505 RESID 71 (D): ----- 0.205 1.012 0.221 -1.251 ----- RESID 72 (D): -0.568 -0.121 -0.739 -0.128 0.517 -0.400 RESID 73 (L): -0.319 -0.049 -0.437 0.153 0.177 -0.182 RESID 74 (Y): -0.926 -0.393 0.512 1.135 -0.592 -0.047 RESID 75 (A): -0.096 0.292 0.729 0.421 -0.514 0.402 RESID 76 (L): -0.994 0.164 0.661 -0.157 1.327 -0.650 RESID 77 (E): 1.716 0.635 0.791 -1.478 -0.785 -0.321 RESID 78 (D): 3.610 -0.056 0.096 0.684 -0.631 0.925 RESID 79 (E): -2.123 0.155 -0.919 -0.564 0.443 -0.141 RESID 80 (G): 1.291 ----- 1.964 1.272 ----- -0.233 RESID 81 (K): -2.386 -0.220 1.107 1.337 2.692 -0.162 RESID 82 (L): 6.255 -0.165 -0.026 0.406 -1.588 -0.319 RESID 83 (D): -1.009 0.025 0.708 1.183 -0.455 0.042 RESID 84 (S): -2.374 -0.018 0.856 0.272 -0.173 -0.159 RESID 85 (L): 3.071 0.076 0.541 0.588 -0.522 -0.063 RESID 86 (L): 3.619 -0.391 -0.827 0.740 0.626 0.042 RESID 87 (K): -3.198 0.204 1.136 -0.285 0.585 -0.246 RESID 88 (T): -2.389 0.103 3.346 0.433 1.109 0.461 RESID 89 (G): 1.984 ----- -0.252 1.699 ----- 1.192 RESID 90 (K): -5.129 -0.155 -0.199 0.026 0.709 -0.103 RESID 91 (L): 6.242 -0.189 -1.130 -0.387 0.972 0.376 DATA CS_STAT_INFO N RMS: 4.103 ppm Count: 84 Average Difference: -0.180 +/- 4.123 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 97 Average Difference: -0.068 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 86 Average Difference: -0.368 +/- 1.129 ppm DATA CS_STAT_INFO CA RMS: 1.528 ppm Count: 89 Average Difference: -0.217 +/- 1.522 ppm DATA CS_STAT_INFO CB RMS: 1.629 ppm Count: 79 Average Difference: -0.332 +/- 1.605 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 84 Average Difference: -0.117 +/- 0.667 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.312 110.312 107.036 3.276 RESID 3 (G): C 174.169 174.169 173.152 1.017 RESID 3 (G): CA 45.475 45.475 44.961 0.514 RESID 3 (G): H 8.679 8.679 7.876 0.803 RESID 4 (S): N 115.617 115.617 113.389 2.228 RESID 4 (S): HA 4.499 4.499 4.829 -0.330 RESID 4 (S): C 174.408 174.408 172.891 1.517 RESID 4 (S): CA 58.541 58.541 58.015 0.526 RESID 4 (S): CB 63.920 63.920 64.174 -0.255 RESID 4 (S): H 8.237 8.237 8.072 0.165 RESID 5 (M): N 121.390 121.390 121.191 0.199 RESID 5 (M): HA 4.702 4.702 4.961 -0.259 RESID 5 (M): C 176.122 176.122 174.884 1.238 RESID 5 (M): CA 55.600 55.600 54.462 1.138 RESID 5 (M): CB 34.357 34.357 34.115 0.242 RESID 5 (M): H 8.309 8.309 8.462 -0.153 RESID 6 (V): N 117.990 117.990 119.289 -1.299 RESID 6 (V): HA 4.201 4.201 4.167 0.034 RESID 6 (V): C 174.450 174.450 175.048 -0.598 RESID 6 (V): CA 61.418 61.418 61.914 -0.496 RESID 6 (V): CB 32.585 32.585 32.273 0.312 RESID 6 (V): H 8.175 8.175 8.605 -0.430 RESID 7 (D): N 121.785 121.785 118.506 3.279 RESID 7 (D): HA 4.568 4.568 4.740 -0.172 RESID 7 (D): C 175.866 175.866 174.853 1.013 RESID 7 (D): CA 55.168 55.168 53.449 1.719 RESID 7 (D): CB 41.599 41.599 43.108 -1.509 RESID 7 (D): H 8.332 8.332 8.324 0.008 RESID 8 (V): N 124.023 124.023 122.301 1.722 RESID 8 (V): HA 4.998 4.998 4.992 0.006 RESID 8 (V): C 174.859 174.859 176.042 -1.183 RESID 8 (V): CA 61.461 61.461 62.324 -0.863 RESID 8 (V): CB 33.321 33.321 32.620 0.701 RESID 8 (V): H 8.658 8.658 8.572 0.086 RESID 9 (I): N 129.744 129.744 126.109 3.635 RESID 9 (I): HA 5.011 5.011 4.695 0.316 RESID 9 (I): C 174.323 174.323 174.036 0.287 RESID 9 (I): CA 59.697 59.697 60.630 -0.933 RESID 9 (I): CB 41.279 41.279 42.488 -1.209 RESID 9 (I): H 9.306 9.306 9.148 0.158 RESID 10 (I): N 123.657 123.657 123.221 0.436 RESID 10 (I): HA 5.399 5.399 5.294 0.105 RESID 10 (I): C 173.066 173.066 173.985 -0.919 RESID 10 (I): CA 58.489 58.489 58.757 -0.268 RESID 10 (I): CB 41.797 41.797 42.172 -0.375 RESID 10 (I): H 8.734 8.734 9.003 -0.269 RESID 11 (Y): N 128.973 128.973 129.417 -0.444 RESID 11 (Y): HA 5.687 5.687 4.947 0.740 RESID 11 (Y): C 176.756 176.756 174.742 2.014 RESID 11 (Y): CA 57.408 57.408 57.902 -0.494 RESID 11 (Y): CB 40.284 40.284 38.070 2.214 RESID 11 (Y): H 9.292 9.292 8.806 0.486 RESID 12 (T): N 112.725 112.725 117.074 -4.349 RESID 12 (T): HA 5.732 5.732 4.499 1.233 RESID 12 (T): C 172.866 172.866 172.960 -0.094 RESID 12 (T): CA 59.671 59.671 61.320 -1.649 RESID 12 (T): CB 72.735 72.735 71.211 1.524 RESID 12 (T): H 9.253 9.253 7.950 1.303 RESID 13 (R): N 116.857 116.857 122.087 -5.230 RESID 13 (R): HA 4.785 4.785 4.460 0.325 RESID 13 (R): C 173.407 173.407 175.123 -1.716 RESID 13 (R): CA 53.254 53.254 54.487 -1.233 RESID 13 (R): CB 31.597 31.597 30.340 1.257 RESID 13 (R): H 8.695 8.695 8.469 0.226 RESID 14 (P): HA 4.161 4.161 4.650 -0.489 RESID 14 (P): C 177.642 177.642 176.696 0.946 RESID 14 (P): CA 57.978 57.978 62.991 -5.013 RESID 14 (P): CB 30.197 30.197 30.515 -0.318 RESID 15 (G): N 108.958 108.958 111.525 -2.567 RESID 15 (G): C 173.520 173.520 173.853 -0.333 RESID 15 (G): CA 46.033 46.033 44.969 1.063 RESID 15 (G): H 8.534 8.534 8.603 -0.069 RESID 16 (C): N 122.701 122.701 120.754 1.947 RESID 16 (C): HA 5.035 5.035 4.339 0.696 RESID 16 (C): C 175.994 175.994 173.338 2.656 RESID 16 (C): CA 55.218 55.218 60.203 -4.985 RESID 16 (C): CB 31.714 31.714 27.562 4.152 RESID 16 (C): H 7.476 7.476 8.884 -1.408 RESID 17 (P): HA 4.340 4.340 4.343 -0.003 RESID 17 (P): C 178.531 178.531 176.126 2.405 RESID 17 (P): CA 64.531 64.531 62.683 1.848 RESID 17 (P): CB 32.140 32.140 32.142 -0.003 RESID 18 (Y): N 121.799 121.799 117.653 4.146 RESID 18 (Y): HA 4.422 4.422 4.587 -0.165 RESID 18 (Y): C 178.508 178.508 176.215 2.293 RESID 18 (Y): CA 61.076 61.076 57.402 3.674 RESID 18 (Y): CB 38.433 38.433 36.880 1.553 RESID 18 (Y): H 8.148 8.148 8.571 -0.423 RESID 19 (C): N 122.966 122.966 119.957 3.009 RESID 19 (C): HA 4.002 4.002 4.683 -0.681 RESID 19 (C): C 177.642 177.642 175.254 2.388 RESID 19 (C): CA 64.471 64.471 55.862 8.609 RESID 19 (C): CB 31.017 31.017 25.617 5.400 RESID 19 (C): H 7.833 7.833 7.764 0.069 RESID 20 (A): N 121.738 121.738 125.292 -3.554 RESID 20 (A): HA 4.150 4.150 4.290 -0.140 RESID 20 (A): C 180.531 180.531 179.057 1.474 RESID 20 (A): CA 55.584 55.584 54.421 1.163 RESID 20 (A): CB 18.029 18.029 19.148 -1.119 RESID 20 (A): H 7.080 7.080 7.984 -0.904 RESID 21 (R): N 119.812 119.812 119.732 0.080 RESID 21 (R): HA 4.242 4.242 4.142 0.100 RESID 21 (R): CA 57.925 57.925 59.290 -1.365 RESID 21 (R): CB 29.868 29.868 29.774 0.094 RESID 21 (R): H 8.039 8.039 8.061 -0.022 RESID 22 (A): N 124.459 124.459 120.460 3.999 RESID 22 (A): HA 4.140 4.140 3.998 0.142 RESID 22 (A): C 178.267 178.267 179.310 -1.043 RESID 22 (A): CA 55.671 55.671 55.193 0.478 RESID 22 (A): CB 19.225 19.225 18.242 0.983 RESID 22 (A): H 7.768 7.768 8.503 -0.735 RESID 23 (K): N 116.014 116.014 118.246 -2.232 RESID 23 (K): HA 3.301 3.301 3.538 -0.237 RESID 23 (K): C 177.995 177.995 178.673 -0.678 RESID 23 (K): CA 60.722 60.722 58.397 2.325 RESID 23 (K): CB 31.650 31.650 31.992 -0.342 RESID 23 (K): H 7.984 7.984 7.455 0.529 RESID 24 (A): N 120.042 120.042 122.174 -2.132 RESID 24 (A): HA 4.210 4.210 4.058 0.152 RESID 24 (A): C 180.610 180.610 179.763 0.847 RESID 24 (A): CA 54.865 54.865 54.905 -0.040 RESID 24 (A): CB 17.936 17.936 18.127 -0.191 RESID 24 (A): H 8.040 8.040 8.016 0.024 RESID 25 (L): N 119.514 119.514 119.225 0.289 RESID 25 (L): HA 4.152 4.152 3.901 0.251 RESID 25 (L): C 177.834 177.834 178.473 -0.639 RESID 25 (L): CA 57.688 57.688 57.751 -0.063 RESID 25 (L): CB 40.735 40.735 41.806 -1.071 RESID 25 (L): H 7.150 7.150 7.539 -0.389 RESID 26 (L): N 117.253 117.253 117.061 0.192 RESID 26 (L): HA 3.753 3.753 3.869 -0.116 RESID 26 (L): C 178.553 178.553 178.792 -0.239 RESID 26 (L): CA 58.475 58.475 57.610 0.865 RESID 26 (L): CB 41.064 41.064 41.306 -0.242 RESID 26 (L): H 7.576 7.576 7.577 -0.001 RESID 27 (A): N 119.606 119.606 118.575 1.031 RESID 27 (A): HA 4.341 4.341 4.191 0.150 RESID 27 (A): C 182.219 182.219 178.574 3.645 RESID 27 (A): CA 55.326 55.326 54.176 1.150 RESID 27 (A): CB 18.108 18.108 18.498 -0.390 RESID 27 (A): H 8.629 8.629 7.372 1.257 RESID 28 (R): N 121.081 121.081 119.306 1.775 RESID 28 (R): HA 4.165 4.165 4.195 -0.030 RESID 28 (R): C 178.659 178.659 178.214 0.445 RESID 28 (R): CA 59.181 59.181 58.076 1.105 RESID 28 (R): CB 29.920 29.920 30.728 -0.808 RESID 28 (R): H 7.992 7.992 7.807 0.185 RESID 29 (K): N 115.790 115.790 117.597 -1.807 RESID 29 (K): HA 4.234 4.234 4.340 -0.106 RESID 29 (K): C 176.666 176.666 177.107 -0.441 RESID 29 (K): CA 54.945 54.945 56.117 -1.172 RESID 29 (K): CB 31.441 31.441 32.398 -0.957 RESID 29 (K): H 7.663 7.663 7.658 0.005 RESID 30 (G): N 107.767 107.767 108.666 -0.899 RESID 30 (G): C 174.014 174.014 174.545 -0.531 RESID 30 (G): CA 45.405 45.405 45.598 -0.193 RESID 30 (G): H 7.930 7.930 7.553 0.377 RESID 31 (A): N 122.192 122.192 121.084 1.108 RESID 31 (A): HA 4.503 4.503 4.280 0.223 RESID 31 (A): C 176.691 176.691 176.751 -0.060 RESID 31 (A): CA 51.631 51.631 51.964 -0.333 RESID 31 (A): CB 19.938 19.938 20.610 -0.672 RESID 31 (A): H 7.844 7.844 7.778 0.066 RESID 32 (E): N 123.903 123.903 118.887 5.016 RESID 32 (E): HA 4.235 4.235 4.455 -0.220 RESID 32 (E): C 176.080 176.080 175.308 0.772 RESID 32 (E): CA 55.735 55.735 55.848 -0.113 RESID 32 (E): CB 29.777 29.777 32.014 -2.237 RESID 32 (E): H 8.337 8.337 8.581 -0.244 RESID 33 (F): N 116.634 116.634 113.999 2.635 RESID 33 (F): HA 5.232 5.232 5.118 0.114 RESID 33 (F): C 173.397 173.397 173.669 -0.272 RESID 33 (F): CA 55.221 55.221 56.519 -1.298 RESID 33 (F): CB 41.508 41.508 41.273 0.235 RESID 33 (F): H 7.640 7.640 7.545 0.095 RESID 34 (N): N 120.133 120.133 120.446 -0.313 RESID 34 (N): HA 4.971 4.971 5.006 -0.035 RESID 34 (N): C 173.199 173.199 174.254 -1.055 RESID 34 (N): CA 52.180 52.180 52.194 -0.014 RESID 34 (N): CB 39.840 39.840 41.588 -1.748 RESID 34 (N): H 8.921 8.921 8.447 0.474 RESID 35 (E): N 126.204 126.204 124.162 2.042 RESID 35 (E): HA 5.178 5.178 5.260 -0.082 RESID 35 (E): C 175.185 175.185 175.731 -0.546 RESID 35 (E): CA 54.551 54.551 56.162 -1.611 RESID 35 (E): CB 31.437 31.437 31.189 0.248 RESID 35 (E): H 8.758 8.758 8.696 0.062 RESID 36 (I): N 130.012 130.012 121.634 8.378 RESID 36 (I): HA 4.161 4.161 4.123 0.038 RESID 36 (I): C 174.987 174.987 174.683 0.304 RESID 36 (I): CA 60.183 60.183 58.158 2.025 RESID 36 (I): CB 40.273 40.273 38.993 1.280 RESID 36 (I): H 9.080 9.080 7.970 1.110 RESID 37 (D): N 125.921 125.921 126.142 -0.221 RESID 37 (D): HA 5.002 5.002 4.521 0.481 RESID 37 (D): C 176.847 176.847 174.870 1.977 RESID 37 (D): CA 52.878 52.878 53.982 -1.104 RESID 37 (D): CB 39.290 39.290 40.498 -1.208 RESID 37 (D): H 8.515 8.515 8.522 -0.007 RESID 38 (A): N 130.525 130.525 125.203 5.322 RESID 38 (A): HA 4.658 4.658 4.530 0.128 RESID 38 (A): C 175.507 175.507 176.756 -1.249 RESID 38 (A): CA 51.920 51.920 50.827 1.093 RESID 38 (A): CB 20.612 20.612 21.263 -0.651 RESID 38 (A): H 8.845 8.845 7.893 0.952 RESID 39 (S): N 111.653 111.653 111.554 0.099 RESID 39 (S): HA 4.425 4.425 4.133 0.292 RESID 39 (S): C 176.988 176.988 174.298 2.690 RESID 39 (S): CA 59.504 59.504 59.253 0.251 RESID 39 (S): CB 64.768 64.768 62.566 2.202 RESID 39 (S): H 8.727 8.727 9.085 -0.358 RESID 40 (A): N 124.164 124.164 121.168 2.996 RESID 40 (A): HA 4.229 4.229 4.523 -0.294 RESID 40 (A): C 178.039 178.039 177.086 0.953 RESID 40 (A): CA 54.847 54.847 52.509 2.338 RESID 40 (A): CB 20.378 20.378 20.219 0.159 RESID 40 (A): H 7.543 7.543 8.321 -0.778 RESID 41 (T): N 106.060 106.060 113.780 -7.720 RESID 41 (T): HA 5.006 5.006 4.838 0.168 RESID 41 (T): C 173.200 173.200 173.083 0.117 RESID 41 (T): CA 57.856 57.856 58.802 -0.946 RESID 41 (T): CB 70.541 70.541 70.522 0.019 RESID 41 (T): H 7.162 7.162 7.628 -0.466 RESID 42 (P): HA 4.325 4.325 4.541 -0.216 RESID 42 (P): C 179.534 179.534 177.578 1.956 RESID 42 (P): CA 64.807 64.807 64.545 0.262 RESID 42 (P): CB 31.741 31.741 32.047 -0.306 RESID 43 (E): N 118.723 118.723 119.140 -0.417 RESID 43 (E): HA 4.108 4.108 4.121 -0.013 RESID 43 (E): C 179.692 179.692 178.224 1.468 RESID 43 (E): CA 60.721 60.721 59.052 1.669 RESID 43 (E): CB 28.551 28.551 29.645 -1.095 RESID 43 (E): H 9.124 9.124 8.049 1.075 RESID 44 (L): N 121.970 121.970 120.482 1.488 RESID 44 (L): HA 4.340 4.340 4.147 0.193 RESID 44 (L): C 178.924 178.924 178.868 0.056 RESID 44 (L): CA 57.472 57.472 58.337 -0.865 RESID 44 (L): CB 42.432 42.432 41.737 0.695 RESID 44 (L): H 7.838 7.838 7.669 0.169 RESID 45 (R): N 122.130 122.130 119.426 2.704 RESID 45 (R): HA 4.093 4.093 3.973 0.120 RESID 45 (R): C 178.955 178.955 178.226 0.729 RESID 45 (R): CA 60.124 60.124 59.310 0.814 RESID 45 (R): CB 30.147 30.147 30.094 0.053 RESID 45 (R): H 7.762 7.762 7.737 0.025 RESID 46 (A): N 121.165 121.165 121.008 0.157 RESID 46 (A): HA 4.136 4.136 4.258 -0.122 RESID 46 (A): C 179.912 179.912 179.605 0.307 RESID 46 (A): CA 54.945 54.945 54.511 0.434 RESID 46 (A): CB 17.712 17.712 18.380 -0.668 RESID 46 (A): H 8.160 8.160 7.548 0.612 RESID 47 (E): N 120.906 120.906 118.786 2.120 RESID 47 (E): HA 4.053 4.053 4.136 -0.083 RESID 47 (E): C 178.039 178.039 179.646 -1.607 RESID 47 (E): CA 59.500 59.500 58.868 0.632 RESID 47 (E): CB 29.811 29.811 29.732 0.079 RESID 47 (E): H 7.918 7.918 7.980 -0.062 RESID 48 (M): N 118.645 118.645 116.685 1.960 RESID 48 (M): HA 2.897 2.897 4.200 -1.303 RESID 48 (M): C 180.282 180.282 177.467 2.815 RESID 48 (M): CA 59.540 59.540 58.702 0.838 RESID 48 (M): CB 33.502 33.502 32.135 1.367 RESID 48 (M): H 8.047 8.047 8.641 -0.594 RESID 49 (Q): N 122.104 122.104 118.508 3.596 RESID 49 (Q): HA 4.339 4.339 4.144 0.195 RESID 49 (Q): C 178.780 178.780 178.203 0.577 RESID 49 (Q): CA 58.744 58.744 58.038 0.706 RESID 49 (Q): CB 28.238 28.238 28.175 0.063 RESID 49 (Q): H 8.237 8.237 7.813 0.424 RESID 50 (E): N 121.947 121.947 120.252 1.695 RESID 50 (E): HA 3.969 3.969 4.207 -0.238 RESID 50 (E): C 178.863 178.863 178.224 0.639 RESID 50 (E): CA 59.131 59.131 58.860 0.271 RESID 50 (E): CB 29.719 29.719 29.666 0.053 RESID 50 (E): H 8.659 8.659 8.114 0.545 RESID 51 (R): N 115.832 115.832 117.479 -1.647 RESID 51 (R): HA 4.060 4.060 4.538 -0.478 RESID 51 (R): C 177.748 177.748 176.786 0.962 RESID 51 (R): CA 58.480 58.480 54.888 3.592 RESID 51 (R): CB 31.158 31.158 30.465 0.693 RESID 51 (R): H 8.231 8.231 7.877 0.354 RESID 52 (S): N 109.790 109.790 114.859 -5.069 RESID 52 (S): HA 3.759 3.759 4.223 -0.464 RESID 52 (S): C 174.149 174.149 175.805 -1.656 RESID 52 (S): CA 58.883 58.883 60.587 -1.704 RESID 52 (S): CB 66.744 66.744 63.435 3.308 RESID 52 (S): H 8.032 8.032 7.528 0.504 RESID 53 (G): N 112.524 112.524 112.137 0.387 RESID 53 (G): C 173.690 173.690 174.477 -0.787 RESID 53 (G): CA 46.093 46.093 46.223 -0.130 RESID 53 (G): H 8.239 8.239 8.533 -0.294 RESID 54 (R): N 119.453 119.453 126.279 -6.826 RESID 54 (R): HA 4.653 4.653 4.337 0.316 RESID 54 (R): C 174.144 174.144 175.622 -1.478 RESID 54 (R): CA 54.660 54.660 54.528 0.132 RESID 54 (R): CB 35.255 35.255 30.362 4.893 RESID 54 (R): H 8.309 8.309 8.145 0.164 RESID 55 (N): N 112.521 112.521 124.431 -11.910 RESID 55 (N): HA 4.693 4.693 4.731 -0.038 RESID 55 (N): C 175.197 175.197 175.172 0.025 RESID 55 (N): CA 51.681 51.681 53.430 -1.749 RESID 55 (N): CB 39.468 39.468 38.157 1.311 RESID 55 (N): H 8.154 8.154 8.800 -0.646 RESID 56 (T): N 107.919 107.919 114.323 -6.404 RESID 56 (T): HA 4.356 4.356 4.361 -0.005 RESID 56 (T): C 172.477 172.477 174.133 -1.656 RESID 56 (T): CA 59.438 59.438 61.971 -2.533 RESID 56 (T): CB 70.636 70.636 70.043 0.592 RESID 56 (T): H 6.778 6.778 7.518 -0.740 RESID 57 (F): N 117.789 117.789 117.949 -0.160 RESID 57 (F): HA 4.725 4.725 5.090 -0.365 RESID 57 (F): C 174.241 174.241 173.274 0.967 RESID 57 (F): CA 55.088 55.088 53.780 1.308 RESID 57 (F): CB 43.506 43.506 38.343 5.163 RESID 57 (F): H 8.469 8.469 6.965 1.504 RESID 58 (P): HA 5.613 5.613 4.550 1.063 RESID 58 (P): C 177.062 177.062 176.092 0.970 RESID 58 (P): CA 63.182 63.182 62.802 0.380 RESID 58 (P): CB 36.461 36.461 33.055 3.406 RESID 59 (Q): N 112.113 112.113 117.371 -5.258 RESID 59 (Q): HA 4.820 4.820 4.777 0.043 RESID 59 (Q): C 175.655 175.655 175.176 0.479 RESID 59 (Q): CA 55.168 55.168 54.027 1.141 RESID 59 (Q): CB 31.479 31.479 30.015 1.464 RESID 59 (Q): H 8.041 8.041 8.102 -0.061 RESID 60 (I): N 123.134 123.134 122.549 0.585 RESID 60 (I): HA 4.958 4.958 4.598 0.360 RESID 60 (I): C 174.350 174.350 175.223 -0.873 RESID 60 (I): CA 61.174 61.174 59.660 1.514 RESID 60 (I): CB 40.828 40.828 38.794 2.034 RESID 60 (I): H 8.940 8.940 8.058 0.882 RESID 61 (F): N 128.163 128.163 122.667 5.496 RESID 61 (F): HA 5.393 5.393 4.839 0.554 RESID 61 (F): C 174.659 174.659 174.169 0.490 RESID 61 (F): CA 56.646 56.646 57.291 -0.645 RESID 61 (F): CB 41.735 41.735 43.250 -1.515 RESID 61 (F): H 9.645 9.645 8.529 1.116 RESID 62 (I): N 122.592 122.592 119.118 3.474 RESID 62 (I): HA 4.630 4.630 4.827 -0.197 RESID 62 (I): C 175.360 175.360 176.102 -0.742 RESID 62 (I): CA 61.008 61.008 59.697 1.311 RESID 62 (I): CB 39.569 39.569 40.559 -0.990 RESID 62 (I): H 9.066 9.066 7.971 1.095 RESID 63 (G): N 116.263 116.263 117.641 -1.378 RESID 63 (G): C 175.630 175.630 174.882 0.748 RESID 63 (G): CA 47.253 47.253 46.751 0.502 RESID 63 (G): H 9.307 9.307 8.445 0.862 RESID 64 (S): N 122.053 122.053 118.653 3.400 RESID 64 (S): HA 4.566 4.566 4.731 -0.165 RESID 64 (S): C 173.891 173.891 173.714 0.177 RESID 64 (S): CA 59.071 59.071 58.222 0.849 RESID 64 (S): CB 63.895 63.895 63.912 -0.017 RESID 64 (S): H 9.236 9.236 8.523 0.713 RESID 65 (V): N 124.553 124.553 122.807 1.746 RESID 65 (V): HA 4.077 4.077 4.309 -0.232 RESID 65 (V): C 175.294 175.294 174.509 0.785 RESID 65 (V): CA 62.735 62.735 61.099 1.636 RESID 65 (V): CB 33.078 33.078 33.793 -0.715 RESID 65 (V): H 8.494 8.494 7.933 0.561 RESID 66 (H): N 102.561 102.561 126.347 -23.786 RESID 66 (H): HA 4.362 4.362 4.194 0.168 RESID 66 (H): CA 54.613 54.613 55.037 -0.424 RESID 66 (H): CB 30.941 30.941 30.448 0.493 RESID 66 (H): H 8.966 8.966 8.614 0.352 RESID 67 (V): N 130.151 130.151 128.908 1.243 RESID 67 (V): HA 3.430 3.430 4.328 -0.898 RESID 67 (V): C 174.677 174.677 173.797 0.880 RESID 67 (V): CA 64.029 64.029 60.656 3.373 RESID 67 (V): CB 32.426 32.426 33.158 -0.732 RESID 67 (V): H 8.214 8.214 7.353 0.861 RESID 68 (G): N 102.768 102.768 115.610 -12.842 RESID 68 (G): C 173.023 173.023 173.771 -0.748 RESID 68 (G): CA 43.780 43.780 44.599 -0.819 RESID 68 (G): H 6.436 6.436 8.331 -1.895 RESID 69 (G): N 110.061 110.061 110.140 -0.079 RESID 69 (G): C 175.375 175.375 173.613 1.762 RESID 69 (G): CA 43.923 43.923 44.360 -0.437 RESID 69 (G): H 9.004 9.004 7.459 1.545 RESID 70 (S): N 113.592 113.592 118.508 -4.916 RESID 70 (S): HA 3.894 3.894 3.943 -0.049 RESID 70 (S): CA 62.816 62.816 61.415 1.401 RESID 70 (S): H 8.088 8.088 7.831 0.257 RESID 71 (D): HA 4.404 4.404 4.411 -0.007 RESID 71 (D): C 179.115 179.115 177.755 1.360 RESID 71 (D): CA 57.610 57.610 57.126 0.485 RESID 71 (D): CB 39.325 39.325 40.619 -1.294 RESID 72 (D): N 119.325 119.325 120.412 -1.087 RESID 72 (D): HA 4.346 4.346 4.406 -0.060 RESID 72 (D): C 177.816 177.816 178.570 -0.754 RESID 72 (D): CA 57.213 57.213 56.618 0.595 RESID 72 (D): CB 41.409 41.409 40.563 0.846 RESID 72 (D): H 7.232 7.232 7.745 -0.513 RESID 73 (L): N 121.336 121.336 120.269 1.067 RESID 73 (L): HA 3.773 3.773 4.023 -0.250 RESID 73 (L): C 177.957 177.957 177.896 0.061 RESID 73 (L): CA 58.354 58.354 57.968 0.386 RESID 73 (L): CB 42.176 42.176 42.047 0.129 RESID 73 (L): H 7.789 7.789 7.369 0.420 RESID 74 (Y): N 116.570 116.570 117.315 -0.745 RESID 74 (Y): HA 3.749 3.749 4.220 -0.471 RESID 74 (Y): C 178.275 178.275 177.361 0.914 RESID 74 (Y): CA 62.698 62.698 61.207 1.491 RESID 74 (Y): CB 37.511 37.511 38.044 -0.533 RESID 74 (Y): H 8.318 8.318 7.285 1.033 RESID 75 (A): N 122.593 122.593 123.104 -0.511 RESID 75 (A): HA 4.255 4.255 3.984 0.271 RESID 75 (A): C 180.162 180.162 179.059 1.103 RESID 75 (A): CA 55.603 55.603 55.357 0.246 RESID 75 (A): CB 17.629 17.629 18.140 -0.511 RESID 75 (A): H 8.082 8.082 7.680 0.402 RESID 76 (L): N 116.647 116.647 118.226 -1.579 RESID 76 (L): HA 4.055 4.055 3.880 0.175 RESID 76 (L): C 179.538 179.538 179.529 0.009 RESID 76 (L): CA 57.856 57.856 57.974 -0.118 RESID 76 (L): CB 42.677 42.677 41.528 1.149 RESID 76 (L): H 7.389 7.389 7.648 -0.259 RESID 77 (E): N 121.342 121.342 119.041 2.301 RESID 77 (E): HA 4.597 4.597 3.998 0.599 RESID 77 (E): C 179.674 179.674 178.995 0.679 RESID 77 (E): CA 58.031 58.031 59.396 -1.365 RESID 77 (E): CB 28.117 28.117 29.117 -1.000 RESID 77 (E): H 7.461 7.461 7.794 -0.333 RESID 78 (D): N 123.339 123.339 118.869 4.470 RESID 78 (D): HA 4.451 4.451 4.535 -0.084 RESID 78 (D): C 178.412 178.412 178.151 0.261 RESID 78 (D): CA 57.470 57.470 56.627 0.843 RESID 78 (D): CB 40.544 40.544 41.144 -0.600 RESID 78 (D): H 8.650 8.650 7.771 0.879 RESID 79 (E): N 115.360 115.360 117.030 -1.670 RESID 79 (E): HA 4.332 4.332 4.311 0.021 RESID 79 (E): C 176.861 176.861 177.884 -1.023 RESID 79 (E): CA 56.315 56.315 57.104 -0.789 RESID 79 (E): CB 30.701 30.701 30.586 0.115 RESID 79 (E): H 7.791 7.791 8.147 -0.356 RESID 80 (G): N 108.851 108.851 107.368 1.483 RESID 80 (G): C 176.085 176.085 174.335 1.750 RESID 80 (G): CA 46.241 46.241 45.081 1.160 RESID 80 (G): H 8.078 8.078 8.157 -0.079 RESID 81 (K): N 116.858 116.858 119.239 -2.381 RESID 81 (K): HA 4.445 4.445 4.663 -0.218 RESID 81 (K): C 176.789 176.789 176.114 0.675 RESID 81 (K): CA 56.568 56.568 55.234 1.333 RESID 81 (K): CB 36.004 36.004 33.107 2.897 RESID 81 (K): H 8.216 8.216 8.402 -0.186 RESID 82 (L): N 122.543 122.543 117.589 4.954 RESID 82 (L): HA 4.041 4.041 4.356 -0.315 RESID 82 (L): C 177.466 177.466 177.773 -0.307 RESID 82 (L): CA 57.497 57.497 57.424 0.073 RESID 82 (L): CB 40.489 40.489 41.811 -1.322 RESID 82 (L): H 7.516 7.516 7.757 -0.241 RESID 83 (D): N 119.643 119.643 120.398 -0.755 RESID 83 (D): HA 4.306 4.306 4.308 -0.002 RESID 83 (D): C 178.744 178.744 178.159 0.585 RESID 83 (D): CA 58.738 58.738 57.103 1.635 RESID 83 (D): CB 39.954 39.954 40.198 -0.244 RESID 83 (D): H 8.662 8.662 8.506 0.156 RESID 84 (S): N 113.208 113.208 114.860 -1.652 RESID 84 (S): HA 4.266 4.266 4.200 0.066 RESID 84 (S): C 177.581 177.581 176.428 1.153 RESID 84 (S): CA 61.483 61.483 61.787 -0.304 RESID 84 (S): CB 62.667 62.667 62.970 -0.303 RESID 84 (S): H 8.425 8.425 8.546 -0.121 RESID 85 (L): N 126.393 126.393 122.854 3.539 RESID 85 (L): HA 4.355 4.355 4.286 0.069 RESID 85 (L): C 178.692 178.692 177.823 0.869 RESID 85 (L): CA 58.409 58.409 58.053 0.356 RESID 85 (L): CB 41.515 41.515 42.098 -0.583 RESID 85 (L): H 7.577 7.577 7.432 0.145 RESID 86 (L): N 117.833 117.833 113.177 4.656 RESID 86 (L): HA 3.883 3.883 4.384 -0.501 RESID 86 (L): C 177.470 177.470 178.034 -0.564 RESID 86 (L): CA 57.781 57.781 56.808 0.973 RESID 86 (L): CB 41.802 41.802 41.413 0.389 RESID 86 (L): H 8.406 8.406 8.215 0.191 RESID 87 (K): N 113.997 113.997 117.416 -3.419 RESID 87 (K): HA 4.389 4.389 4.274 0.115 RESID 87 (K): C 178.282 178.282 176.889 1.393 RESID 87 (K): CA 58.334 58.334 58.520 -0.186 RESID 87 (K): CB 33.913 33.913 34.419 -0.506 RESID 87 (K): H 7.548 7.548 8.150 -0.602 RESID 88 (T): N 106.050 106.050 106.675 -0.625 RESID 88 (T): HA 4.545 4.545 4.460 0.085 RESID 88 (T): C 176.566 176.566 174.575 1.991 RESID 88 (T): CA 62.396 62.396 62.644 -0.248 RESID 88 (T): CB 72.438 72.438 72.660 -0.222 RESID 88 (T): H 8.178 8.178 7.969 0.209 RESID 89 (G): N 112.811 112.811 112.196 0.615 RESID 89 (G): C 171.985 171.985 172.129 -0.144 RESID 89 (G): CA 46.816 46.816 45.176 1.640 RESID 89 (G): H 9.153 9.153 8.291 0.862 RESID 90 (K): N 117.650 117.650 120.199 -2.549 RESID 90 (K): HA 4.510 4.510 4.722 -0.212 RESID 90 (K): C 174.330 174.330 175.938 -1.608 RESID 90 (K): CA 54.609 54.609 54.142 0.468 RESID 90 (K): CB 35.701 35.701 35.249 0.452 RESID 90 (K): H 7.940 7.940 7.920 0.020 RESID 91 (L): N 123.149 123.149 122.226 0.923 RESID 91 (L): HA 4.469 4.469 4.473 -0.004 RESID 91 (L): C 175.848 175.848 176.862 -1.014 RESID 91 (L): CA 54.600 54.600 55.756 -1.156 RESID 91 (L): CB 43.011 43.011 42.308 0.703 RESID 91 (L): H 8.501 8.501 8.386 0.115 N HA C CA CB H RESID 4 (S): 2.228 -0.330 1.517 0.526 -0.255 0.165 RESID 5 (M): 0.199 -0.259 1.238 1.138 0.242 -0.153 RESID 6 (V): -1.299 0.034 -0.598 -0.496 0.312 -0.430 RESID 7 (D): 3.279 -0.172 1.013 1.719 -1.509 0.008 RESID 8 (V): 1.722 0.006 -1.183 -0.863 0.701 0.086 RESID 9 (I): 3.635 0.316 0.287 -0.933 -1.209 0.158 RESID 10 (I): 0.436 0.105 -0.919 -0.268 -0.375 -0.269 RESID 11 (Y): -0.444 0.740 2.014 -0.494 2.214 0.486 RESID 12 (T): -4.349 1.233 -0.094 -1.649 1.524 1.303 RESID 13 (R): -5.230 0.325 -1.716 -1.233 1.257 0.226 RESID 14 (P): ----- -0.489 0.946 -5.013 -0.318 ----- RESID 15 (G): -2.567 ----- -0.333 1.063 ----- -0.069 RESID 16 (C): 1.947 0.696 2.656 -4.985 4.152 -1.408 RESID 17 (P): ----- -0.003 2.405 1.848 -0.003 ----- RESID 18 (Y): 4.146 -0.165 2.293 3.674 1.553 -0.423 RESID 19 (C): 3.009 -0.681 2.388 8.609 5.400 0.069 RESID 20 (A): -3.554 -0.140 1.474 1.163 -1.119 -0.904 RESID 21 (R): 0.080 0.100 ----- -1.365 0.094 -0.022 RESID 22 (A): 3.999 0.142 -1.043 0.478 0.983 -0.735 RESID 23 (K): -2.232 -0.237 -0.678 2.325 -0.342 0.529 RESID 24 (A): -2.132 0.152 0.847 -0.040 -0.191 0.024 RESID 25 (L): 0.289 0.251 -0.639 -0.063 -1.071 -0.389 RESID 26 (L): 0.192 -0.116 -0.239 0.865 -0.242 -0.001 RESID 27 (A): 1.031 0.150 3.645 1.150 -0.390 1.257 RESID 28 (R): 1.775 -0.030 0.445 1.105 -0.808 0.185 RESID 29 (K): -1.807 -0.106 -0.441 -1.172 -0.957 0.005 RESID 30 (G): -0.899 ----- -0.531 -0.193 ----- 0.377 RESID 31 (A): 1.108 0.223 -0.060 -0.333 -0.672 0.066 RESID 32 (E): 5.016 -0.220 0.772 -0.113 -2.237 -0.244 RESID 33 (F): 2.635 0.114 -0.272 -1.298 0.235 0.095 RESID 34 (N): -0.313 -0.035 -1.055 -0.014 -1.748 0.474 RESID 35 (E): 2.042 -0.082 -0.546 -1.611 0.248 0.062 RESID 36 (I): 8.378 0.038 0.304 2.025 1.280 1.110 RESID 37 (D): -0.221 0.481 1.977 -1.104 -1.208 -0.007 RESID 38 (A): 5.322 0.128 -1.249 1.093 -0.651 0.952 RESID 39 (S): 0.099 0.292 2.690 0.251 2.202 -0.358 RESID 40 (A): 2.996 -0.294 0.953 2.338 0.159 -0.778 RESID 41 (T): -7.720 0.168 0.117 -0.946 0.019 -0.466 RESID 42 (P): ----- -0.216 1.956 0.262 -0.306 ----- RESID 43 (E): -0.417 -0.013 1.468 1.669 -1.095 1.075 RESID 44 (L): 1.488 0.193 0.056 -0.865 0.695 0.169 RESID 45 (R): 2.704 0.120 0.729 0.814 0.053 0.025 RESID 46 (A): 0.157 -0.122 0.307 0.434 -0.668 0.612 RESID 47 (E): 2.120 -0.083 -1.607 0.632 0.079 -0.062 RESID 48 (M): 1.960 -1.303 2.815 0.838 1.367 -0.594 RESID 49 (Q): 3.596 0.195 0.577 0.706 0.063 0.424 RESID 50 (E): 1.695 -0.238 0.639 0.271 0.053 0.545 RESID 51 (R): -1.647 -0.478 0.962 3.592 0.693 0.354 RESID 52 (S): -5.069 -0.464 -1.656 -1.704 3.308 0.504 RESID 53 (G): 0.387 ----- -0.787 -0.130 ----- -0.294 RESID 54 (R): -6.826 0.316 -1.478 0.132 4.893 0.164 RESID 55 (N): -11.910 -0.038 0.025 -1.749 1.311 -0.646 RESID 56 (T): -6.404 -0.005 -1.656 -2.533 0.592 -0.740 RESID 57 (F): -0.160 -0.365 0.967 1.308 5.163 1.504 RESID 58 (P): ----- 1.063 0.970 0.380 3.406 ----- RESID 59 (Q): -5.258 0.043 0.479 1.141 1.464 -0.061 RESID 60 (I): 0.585 0.360 -0.873 1.514 2.034 0.882 RESID 61 (F): 5.496 0.554 0.490 -0.645 -1.515 1.116 RESID 62 (I): 3.474 -0.197 -0.742 1.311 -0.990 1.095 RESID 63 (G): -1.378 ----- 0.748 0.502 ----- 0.862 RESID 64 (S): 3.400 -0.165 0.177 0.849 -0.017 0.713 RESID 65 (V): 1.746 -0.232 0.785 1.636 -0.715 0.561 RESID 66 (H): -23.786 0.168 ----- -0.424 0.493 0.352 RESID 67 (V): 1.243 -0.898 0.880 3.373 -0.732 0.861 RESID 68 (G): -12.842 ----- -0.748 -0.819 ----- -1.895 RESID 69 (G): -0.079 ----- 1.762 -0.437 ----- 1.545 RESID 70 (S): -4.916 -0.049 ----- 1.401 ----- 0.257 RESID 71 (D): ----- -0.007 1.360 0.485 -1.294 ----- RESID 72 (D): -1.087 -0.060 -0.754 0.595 0.846 -0.513 RESID 73 (L): 1.067 -0.250 0.061 0.386 0.129 0.420 RESID 74 (Y): -0.745 -0.471 0.914 1.491 -0.533 1.033 RESID 75 (A): -0.511 0.271 1.103 0.246 -0.511 0.402 RESID 76 (L): -1.579 0.175 0.009 -0.118 1.149 -0.259 RESID 77 (E): 2.301 0.599 0.679 -1.365 -1.000 -0.333 RESID 78 (D): 4.470 -0.084 0.261 0.843 -0.600 0.879 RESID 79 (E): -1.670 0.021 -1.023 -0.789 0.115 -0.356 RESID 80 (G): 1.483 ----- 1.750 1.160 ----- -0.079 RESID 81 (K): -2.381 -0.218 0.675 1.333 2.897 -0.186 RESID 82 (L): 4.954 -0.315 -0.307 0.073 -1.322 -0.241 RESID 83 (D): -0.755 -0.002 0.585 1.635 -0.244 0.156 RESID 84 (S): -1.652 0.066 1.153 -0.304 -0.303 -0.121 RESID 85 (L): 3.539 0.069 0.869 0.356 -0.583 0.145 RESID 86 (L): 4.656 -0.501 -0.564 0.973 0.389 0.191 RESID 87 (K): -3.419 0.115 1.393 -0.186 -0.506 -0.602 RESID 88 (T): -0.625 0.085 1.991 -0.248 -0.222 0.209 RESID 89 (G): 0.615 ----- -0.144 1.640 ----- 0.862 RESID 90 (K): -2.549 -0.212 -1.608 0.468 0.452 0.020 RESID 91 (L): 0.923 -0.004 -1.014 -1.156 0.703 0.115 DATA CS_STAT_INFO N RMS: 4.415 ppm Count: 84 Average Difference: 0.209 +/- 4.437 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 97 Average Difference: -0.041 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.245 ppm Count: 86 Average Difference: -0.396 +/- 1.188 ppm DATA CS_STAT_INFO CA RMS: 1.705 ppm Count: 89 Average Difference: -0.322 +/- 1.684 ppm DATA CS_STAT_INFO CB RMS: 1.562 ppm Count: 79 Average Difference: -0.335 +/- 1.535 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 84 Average Difference: -0.153 +/- 0.621 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.312 110.312 110.544 -0.232 RESID 3 (G): C 174.169 174.169 173.989 0.180 RESID 3 (G): CA 45.475 45.475 45.445 0.030 RESID 3 (G): H 8.679 8.679 8.547 0.132 RESID 4 (S): N 115.617 115.617 116.025 -0.408 RESID 4 (S): HA 4.499 4.499 4.885 -0.386 RESID 4 (S): C 174.408 174.408 175.131 -0.723 RESID 4 (S): CA 58.541 58.541 57.208 1.333 RESID 4 (S): CB 63.920 63.920 64.937 -1.017 RESID 4 (S): H 8.237 8.237 8.345 -0.108 RESID 5 (M): N 121.390 121.390 121.232 0.158 RESID 5 (M): HA 4.702 4.702 4.587 0.115 RESID 5 (M): C 176.122 176.122 176.363 -0.241 RESID 5 (M): CA 55.600 55.600 55.147 0.453 RESID 5 (M): CB 34.357 34.357 32.628 1.729 RESID 5 (M): H 8.309 8.309 8.707 -0.398 RESID 6 (V): N 117.990 117.990 112.451 5.539 RESID 6 (V): HA 4.201 4.201 4.331 -0.130 RESID 6 (V): C 174.450 174.450 173.786 0.664 RESID 6 (V): CA 61.418 61.418 60.097 1.321 RESID 6 (V): CB 32.585 32.585 34.645 -2.060 RESID 6 (V): H 8.175 8.175 7.373 0.802 RESID 7 (D): N 121.785 121.785 121.190 0.595 RESID 7 (D): HA 4.568 4.568 4.836 -0.268 RESID 7 (D): C 175.866 175.866 175.461 0.405 RESID 7 (D): CA 55.168 55.168 53.280 1.888 RESID 7 (D): CB 41.599 41.599 43.205 -1.605 RESID 7 (D): H 8.332 8.332 8.195 0.137 RESID 8 (V): N 124.023 124.023 123.462 0.561 RESID 8 (V): HA 4.998 4.998 4.354 0.644 RESID 8 (V): C 174.859 174.859 175.697 -0.838 RESID 8 (V): CA 61.461 61.461 62.654 -1.193 RESID 8 (V): CB 33.321 33.321 32.786 0.534 RESID 8 (V): H 8.658 8.658 7.899 0.759 RESID 9 (I): N 129.744 129.744 124.571 5.173 RESID 9 (I): HA 5.011 5.011 4.676 0.335 RESID 9 (I): C 174.323 174.323 174.155 0.168 RESID 9 (I): CA 59.697 59.697 60.422 -0.725 RESID 9 (I): CB 41.279 41.279 42.784 -1.505 RESID 9 (I): H 9.306 9.306 8.971 0.335 RESID 10 (I): N 123.657 123.657 122.082 1.575 RESID 10 (I): HA 5.399 5.399 5.138 0.261 RESID 10 (I): C 173.066 173.066 173.695 -0.629 RESID 10 (I): CA 58.489 58.489 59.064 -0.575 RESID 10 (I): CB 41.797 41.797 42.759 -0.962 RESID 10 (I): H 8.734 8.734 8.928 -0.194 RESID 11 (Y): N 128.973 128.973 128.286 0.687 RESID 11 (Y): HA 5.687 5.687 4.696 0.991 RESID 11 (Y): C 176.756 176.756 174.559 2.197 RESID 11 (Y): CA 57.408 57.408 58.469 -1.061 RESID 11 (Y): CB 40.284 40.284 39.021 1.263 RESID 11 (Y): H 9.292 9.292 8.858 0.434 RESID 12 (T): N 112.725 112.725 117.528 -4.803 RESID 12 (T): HA 5.732 5.732 4.583 1.149 RESID 12 (T): C 172.866 172.866 173.234 -0.368 RESID 12 (T): CA 59.671 59.671 61.244 -1.573 RESID 12 (T): CB 72.735 72.735 70.970 1.765 RESID 12 (T): H 9.253 9.253 8.106 1.147 RESID 13 (R): N 116.857 116.857 123.654 -6.797 RESID 13 (R): HA 4.785 4.785 4.314 0.471 RESID 13 (R): C 173.407 173.407 175.787 -2.380 RESID 13 (R): CA 53.254 53.254 56.100 -2.846 RESID 13 (R): CB 31.597 31.597 30.154 1.444 RESID 13 (R): H 8.695 8.695 8.372 0.323 RESID 14 (P): HA 4.161 4.161 4.490 -0.329 RESID 14 (P): C 177.642 177.642 176.453 1.189 RESID 14 (P): CA 57.978 57.978 63.565 -5.587 RESID 14 (P): CB 30.197 30.197 32.579 -2.382 RESID 15 (G): N 108.958 108.958 106.806 2.152 RESID 15 (G): C 173.520 173.520 173.535 -0.015 RESID 15 (G): CA 46.033 46.033 45.251 0.782 RESID 15 (G): H 8.534 8.534 7.915 0.619 RESID 16 (C): N 122.701 122.701 120.217 2.484 RESID 16 (C): HA 5.035 5.035 4.812 0.223 RESID 16 (C): C 175.994 175.994 173.198 2.796 RESID 16 (C): CA 55.218 55.218 59.213 -3.995 RESID 16 (C): CB 31.714 31.714 28.591 3.123 RESID 16 (C): H 7.476 7.476 8.592 -1.116 RESID 17 (P): HA 4.340 4.340 4.537 -0.197 RESID 17 (P): C 178.531 178.531 175.505 3.026 RESID 17 (P): CA 64.531 64.531 62.363 2.168 RESID 17 (P): CB 32.140 32.140 32.682 -0.542 RESID 18 (Y): N 121.799 121.799 121.066 0.733 RESID 18 (Y): HA 4.422 4.422 4.766 -0.344 RESID 18 (Y): C 178.508 178.508 175.946 2.562 RESID 18 (Y): CA 61.076 61.076 57.154 3.922 RESID 18 (Y): CB 38.433 38.433 37.106 1.327 RESID 18 (Y): H 8.148 8.148 8.786 -0.638 RESID 19 (C): N 122.966 122.966 118.545 4.421 RESID 19 (C): HA 4.002 4.002 4.718 -0.716 RESID 19 (C): C 177.642 177.642 175.337 2.305 RESID 19 (C): CA 64.471 64.471 55.865 8.606 RESID 19 (C): CB 31.017 31.017 26.806 4.211 RESID 19 (C): H 7.833 7.833 8.238 -0.405 RESID 20 (A): N 121.738 121.738 125.055 -3.317 RESID 20 (A): HA 4.150 4.150 4.225 -0.075 RESID 20 (A): C 180.531 180.531 179.401 1.130 RESID 20 (A): CA 55.584 55.584 54.528 1.056 RESID 20 (A): CB 18.029 18.029 18.811 -0.783 RESID 20 (A): H 7.080 7.080 8.450 -1.370 RESID 21 (R): N 119.812 119.812 119.894 -0.082 RESID 21 (R): HA 4.242 4.242 4.108 0.134 RESID 21 (R): CA 57.925 57.925 59.339 -1.414 RESID 21 (R): CB 29.868 29.868 29.223 0.645 RESID 21 (R): H 8.039 8.039 8.143 -0.104 RESID 22 (A): N 124.459 124.459 121.603 2.856 RESID 22 (A): HA 4.140 4.140 3.876 0.264 RESID 22 (A): C 178.267 178.267 179.582 -1.315 RESID 22 (A): CA 55.671 55.671 55.009 0.662 RESID 22 (A): CB 19.225 19.225 17.840 1.385 RESID 22 (A): H 7.768 7.768 8.162 -0.394 RESID 23 (K): N 116.014 116.014 117.836 -1.822 RESID 23 (K): HA 3.301 3.301 3.514 -0.213 RESID 23 (K): C 177.995 177.995 178.643 -0.648 RESID 23 (K): CA 60.722 60.722 58.172 2.550 RESID 23 (K): CB 31.650 31.650 31.770 -0.120 RESID 23 (K): H 7.984 7.984 7.404 0.580 RESID 24 (A): N 120.042 120.042 122.455 -2.413 RESID 24 (A): HA 4.210 4.210 4.069 0.141 RESID 24 (A): C 180.610 180.610 179.697 0.913 RESID 24 (A): CA 54.865 54.865 54.998 -0.133 RESID 24 (A): CB 17.936 17.936 18.038 -0.102 RESID 24 (A): H 8.040 8.040 7.994 0.046 RESID 25 (L): N 119.514 119.514 119.168 0.346 RESID 25 (L): HA 4.152 4.152 3.973 0.179 RESID 25 (L): C 177.834 177.834 178.613 -0.779 RESID 25 (L): CA 57.688 57.688 57.837 -0.149 RESID 25 (L): CB 40.735 40.735 41.858 -1.123 RESID 25 (L): H 7.150 7.150 7.299 -0.149 RESID 26 (L): N 117.253 117.253 117.759 -0.506 RESID 26 (L): HA 3.753 3.753 3.916 -0.163 RESID 26 (L): C 178.553 178.553 179.058 -0.505 RESID 26 (L): CA 58.475 58.475 57.822 0.653 RESID 26 (L): CB 41.064 41.064 41.340 -0.276 RESID 26 (L): H 7.576 7.576 7.360 0.216 RESID 27 (A): N 119.606 119.606 118.852 0.754 RESID 27 (A): HA 4.341 4.341 4.283 0.058 RESID 27 (A): C 182.219 182.219 178.617 3.602 RESID 27 (A): CA 55.326 55.326 53.919 1.407 RESID 27 (A): CB 18.108 18.108 18.786 -0.678 RESID 27 (A): H 8.629 8.629 7.992 0.637 RESID 28 (R): N 121.081 121.081 119.720 1.361 RESID 28 (R): HA 4.165 4.165 4.216 -0.051 RESID 28 (R): C 178.659 178.659 177.664 0.995 RESID 28 (R): CA 59.181 59.181 57.719 1.462 RESID 28 (R): CB 29.920 29.920 30.983 -1.063 RESID 28 (R): H 7.992 7.992 7.955 0.037 RESID 29 (K): N 115.790 115.790 116.573 -0.783 RESID 29 (K): HA 4.234 4.234 4.441 -0.207 RESID 29 (K): C 176.666 176.666 176.494 0.172 RESID 29 (K): CA 54.945 54.945 55.644 -0.699 RESID 29 (K): CB 31.441 31.441 32.832 -1.391 RESID 29 (K): H 7.663 7.663 7.647 0.016 RESID 30 (G): N 107.767 107.767 108.489 -0.722 RESID 30 (G): C 174.014 174.014 174.995 -0.981 RESID 30 (G): CA 45.405 45.405 45.705 -0.300 RESID 30 (G): H 7.930 7.930 8.171 -0.241 RESID 31 (A): N 122.192 122.192 121.210 0.982 RESID 31 (A): HA 4.503 4.503 4.203 0.300 RESID 31 (A): C 176.691 176.691 176.487 0.204 RESID 31 (A): CA 51.631 51.631 52.471 -0.840 RESID 31 (A): CB 19.938 19.938 19.976 -0.038 RESID 31 (A): H 7.844 7.844 7.660 0.184 RESID 32 (E): N 123.903 123.903 120.617 3.286 RESID 32 (E): HA 4.235 4.235 4.522 -0.287 RESID 32 (E): C 176.080 176.080 175.261 0.819 RESID 32 (E): CA 55.735 55.735 54.957 0.778 RESID 32 (E): CB 29.777 29.777 30.765 -0.988 RESID 32 (E): H 8.337 8.337 8.561 -0.224 RESID 33 (F): N 116.634 116.634 122.380 -5.746 RESID 33 (F): HA 5.232 5.232 5.204 0.028 RESID 33 (F): C 173.397 173.397 173.766 -0.369 RESID 33 (F): CA 55.221 55.221 55.621 -0.400 RESID 33 (F): CB 41.508 41.508 41.516 -0.007 RESID 33 (F): H 7.640 7.640 7.583 0.057 RESID 34 (N): N 120.133 120.133 118.293 1.840 RESID 34 (N): HA 4.971 4.971 4.793 0.178 RESID 34 (N): C 173.199 173.199 173.900 -0.701 RESID 34 (N): CA 52.180 52.180 52.269 -0.089 RESID 34 (N): CB 39.840 39.840 40.931 -1.091 RESID 34 (N): H 8.921 8.921 8.488 0.433 RESID 35 (E): N 126.204 126.204 123.746 2.458 RESID 35 (E): HA 5.178 5.178 4.857 0.321 RESID 35 (E): C 175.185 175.185 175.795 -0.610 RESID 35 (E): CA 54.551 54.551 56.093 -1.542 RESID 35 (E): CB 31.437 31.437 31.492 -0.055 RESID 35 (E): H 8.758 8.758 8.631 0.127 RESID 36 (I): N 130.012 130.012 121.637 8.375 RESID 36 (I): HA 4.161 4.161 4.222 -0.061 RESID 36 (I): C 174.987 174.987 174.460 0.527 RESID 36 (I): CA 60.183 60.183 60.183 0.000 RESID 36 (I): CB 40.273 40.273 41.275 -1.002 RESID 36 (I): H 9.080 9.080 7.847 1.233 RESID 37 (D): N 125.921 125.921 129.195 -3.274 RESID 37 (D): HA 5.002 5.002 4.658 0.344 RESID 37 (D): C 176.847 176.847 175.572 1.275 RESID 37 (D): CA 52.878 52.878 54.795 -1.917 RESID 37 (D): CB 39.290 39.290 40.886 -1.596 RESID 37 (D): H 8.515 8.515 8.610 -0.095 RESID 38 (A): N 130.525 130.525 126.390 4.135 RESID 38 (A): HA 4.658 4.658 4.579 0.079 RESID 38 (A): C 175.507 175.507 177.449 -1.942 RESID 38 (A): CA 51.920 51.920 51.392 0.527 RESID 38 (A): CB 20.612 20.612 20.445 0.167 RESID 38 (A): H 8.845 8.845 8.207 0.638 RESID 39 (S): N 111.653 111.653 111.819 -0.166 RESID 39 (S): HA 4.425 4.425 4.055 0.370 RESID 39 (S): C 176.988 176.988 174.290 2.698 RESID 39 (S): CA 59.504 59.504 59.416 0.088 RESID 39 (S): CB 64.768 64.768 62.197 2.571 RESID 39 (S): H 8.727 8.727 8.847 -0.120 RESID 40 (A): N 124.164 124.164 121.202 2.962 RESID 40 (A): HA 4.229 4.229 4.492 -0.263 RESID 40 (A): C 178.039 178.039 177.049 0.990 RESID 40 (A): CA 54.847 54.847 52.819 2.028 RESID 40 (A): CB 20.378 20.378 20.093 0.285 RESID 40 (A): H 7.543 7.543 8.386 -0.843 RESID 41 (T): N 106.060 106.060 113.371 -7.311 RESID 41 (T): HA 5.006 5.006 4.817 0.189 RESID 41 (T): C 173.200 173.200 172.855 0.345 RESID 41 (T): CA 57.856 57.856 59.029 -1.173 RESID 41 (T): CB 70.541 70.541 70.407 0.134 RESID 41 (T): H 7.162 7.162 7.588 -0.426 RESID 42 (P): HA 4.325 4.325 4.498 -0.173 RESID 42 (P): C 179.534 179.534 178.278 1.256 RESID 42 (P): CA 64.807 64.807 64.477 0.330 RESID 42 (P): CB 31.741 31.741 32.066 -0.325 RESID 43 (E): N 118.723 118.723 118.986 -0.263 RESID 43 (E): HA 4.108 4.108 4.185 -0.077 RESID 43 (E): C 179.692 179.692 178.787 0.905 RESID 43 (E): CA 60.721 60.721 58.694 2.026 RESID 43 (E): CB 28.551 28.551 29.366 -0.815 RESID 43 (E): H 9.124 9.124 8.217 0.906 RESID 44 (L): N 121.970 121.970 120.194 1.776 RESID 44 (L): HA 4.340 4.340 4.376 -0.036 RESID 44 (L): C 178.924 178.924 178.699 0.225 RESID 44 (L): CA 57.472 57.472 56.876 0.596 RESID 44 (L): CB 42.432 42.432 42.276 0.156 RESID 44 (L): H 7.838 7.838 7.469 0.369 RESID 45 (R): N 122.130 122.130 120.035 2.095 RESID 45 (R): HA 4.093 4.093 3.923 0.170 RESID 45 (R): C 178.955 178.955 178.256 0.699 RESID 45 (R): CA 60.124 60.124 59.435 0.689 RESID 45 (R): CB 30.147 30.147 30.187 -0.040 RESID 45 (R): H 7.762 7.762 8.044 -0.282 RESID 46 (A): N 121.165 121.165 120.889 0.276 RESID 46 (A): HA 4.136 4.136 4.072 0.064 RESID 46 (A): C 179.912 179.912 179.605 0.307 RESID 46 (A): CA 54.945 54.945 55.019 -0.074 RESID 46 (A): CB 17.712 17.712 17.938 -0.226 RESID 46 (A): H 8.160 8.160 7.764 0.396 RESID 47 (E): N 120.906 120.906 119.549 1.357 RESID 47 (E): HA 4.053 4.053 4.046 0.007 RESID 47 (E): C 178.039 178.039 179.284 -1.245 RESID 47 (E): CA 59.500 59.500 58.845 0.655 RESID 47 (E): CB 29.811 29.811 29.147 0.664 RESID 47 (E): H 7.918 7.918 7.796 0.122 RESID 48 (M): N 118.645 118.645 119.404 -0.759 RESID 48 (M): HA 2.897 2.897 4.130 -1.233 RESID 48 (M): C 180.282 180.282 177.706 2.576 RESID 48 (M): CA 59.540 59.540 58.121 1.419 RESID 48 (M): CB 33.502 33.502 32.548 0.954 RESID 48 (M): H 8.047 8.047 7.599 0.448 RESID 49 (Q): N 122.104 122.104 118.898 3.206 RESID 49 (Q): HA 4.339 4.339 4.102 0.237 RESID 49 (Q): C 178.780 178.780 177.227 1.553 RESID 49 (Q): CA 58.744 58.744 58.410 0.334 RESID 49 (Q): CB 28.238 28.238 28.101 0.137 RESID 49 (Q): H 8.237 8.237 7.938 0.299 RESID 50 (E): N 121.947 121.947 118.479 3.468 RESID 50 (E): HA 3.969 3.969 4.063 -0.094 RESID 50 (E): C 178.863 178.863 177.941 0.922 RESID 50 (E): CA 59.131 59.131 58.600 0.531 RESID 50 (E): CB 29.719 29.719 29.937 -0.218 RESID 50 (E): H 8.659 8.659 7.740 0.919 RESID 51 (R): N 115.832 115.832 116.905 -1.073 RESID 51 (R): HA 4.060 4.060 4.398 -0.338 RESID 51 (R): C 177.748 177.748 176.585 1.163 RESID 51 (R): CA 58.480 58.480 55.828 2.652 RESID 51 (R): CB 31.158 31.158 31.122 0.036 RESID 51 (R): H 8.231 8.231 7.591 0.640 RESID 52 (S): N 109.790 109.790 114.819 -5.029 RESID 52 (S): HA 3.759 3.759 4.130 -0.371 RESID 52 (S): C 174.149 174.149 174.357 -0.208 RESID 52 (S): CA 58.883 58.883 58.813 0.070 RESID 52 (S): CB 66.744 66.744 61.960 4.784 RESID 52 (S): H 8.032 8.032 8.344 -0.312 RESID 53 (G): N 112.524 112.524 108.768 3.756 RESID 53 (G): C 173.690 173.690 174.118 -0.428 RESID 53 (G): CA 46.093 46.093 44.346 1.747 RESID 53 (G): H 8.239 8.239 8.232 0.007 RESID 54 (R): N 119.453 119.453 119.998 -0.545 RESID 54 (R): HA 4.653 4.653 4.193 0.460 RESID 54 (R): C 174.144 174.144 176.771 -2.627 RESID 54 (R): CA 54.660 54.660 56.211 -1.551 RESID 54 (R): CB 35.255 35.255 30.907 4.348 RESID 54 (R): H 8.309 8.309 8.404 -0.095 RESID 55 (N): N 112.521 112.521 119.148 -6.627 RESID 55 (N): HA 4.693 4.693 4.738 -0.045 RESID 55 (N): C 175.197 175.197 175.217 -0.020 RESID 55 (N): CA 51.681 51.681 53.413 -1.732 RESID 55 (N): CB 39.468 39.468 38.271 1.197 RESID 55 (N): H 8.154 8.154 8.560 -0.406 RESID 56 (T): N 107.919 107.919 114.407 -6.488 RESID 56 (T): HA 4.356 4.356 4.044 0.312 RESID 56 (T): C 172.477 172.477 173.514 -1.037 RESID 56 (T): CA 59.438 59.438 63.447 -4.009 RESID 56 (T): CB 70.636 70.636 68.786 1.850 RESID 56 (T): H 6.778 6.778 7.564 -0.786 RESID 57 (F): N 117.789 117.789 114.029 3.760 RESID 57 (F): HA 4.725 4.725 4.918 -0.193 RESID 57 (F): C 174.241 174.241 172.883 1.358 RESID 57 (F): CA 55.088 55.088 53.353 1.735 RESID 57 (F): CB 43.506 43.506 38.918 4.588 RESID 57 (F): H 8.469 8.469 6.984 1.484 RESID 58 (P): HA 5.613 5.613 4.621 0.992 RESID 58 (P): C 177.062 177.062 175.757 1.305 RESID 58 (P): CA 63.182 63.182 63.039 0.143 RESID 58 (P): CB 36.461 36.461 33.066 3.395 RESID 59 (Q): N 112.113 112.113 117.307 -5.194 RESID 59 (Q): HA 4.820 4.820 4.779 0.041 RESID 59 (Q): C 175.655 175.655 175.068 0.587 RESID 59 (Q): CA 55.168 55.168 54.681 0.487 RESID 59 (Q): CB 31.479 31.479 31.609 -0.130 RESID 59 (Q): H 8.041 8.041 8.092 -0.051 RESID 60 (I): N 123.134 123.134 123.266 -0.132 RESID 60 (I): HA 4.958 4.958 4.818 0.140 RESID 60 (I): C 174.350 174.350 174.569 -0.219 RESID 60 (I): CA 61.174 61.174 59.285 1.889 RESID 60 (I): CB 40.828 40.828 39.890 0.938 RESID 60 (I): H 8.940 8.940 7.982 0.958 RESID 61 (F): N 128.163 128.163 123.688 4.475 RESID 61 (F): HA 5.393 5.393 5.132 0.261 RESID 61 (F): C 174.659 174.659 174.198 0.461 RESID 61 (F): CA 56.646 56.646 56.954 -0.308 RESID 61 (F): CB 41.735 41.735 42.575 -0.840 RESID 61 (F): H 9.645 9.645 9.149 0.496 RESID 62 (I): N 122.592 122.592 118.975 3.617 RESID 62 (I): HA 4.630 4.630 4.806 -0.176 RESID 62 (I): C 175.360 175.360 176.782 -1.422 RESID 62 (I): CA 61.008 61.008 58.307 2.701 RESID 62 (I): CB 39.569 39.569 39.655 -0.086 RESID 62 (I): H 9.066 9.066 7.934 1.132 RESID 63 (G): N 116.263 116.263 116.756 -0.493 RESID 63 (G): C 175.630 175.630 175.062 0.568 RESID 63 (G): CA 47.253 47.253 45.931 1.322 RESID 63 (G): H 9.307 9.307 8.740 0.567 RESID 64 (S): N 122.053 122.053 113.573 8.480 RESID 64 (S): HA 4.566 4.566 4.262 0.304 RESID 64 (S): C 173.891 173.891 173.828 0.063 RESID 64 (S): CA 59.071 59.071 58.866 0.205 RESID 64 (S): CB 63.895 63.895 63.263 0.632 RESID 64 (S): H 9.236 9.236 8.614 0.622 RESID 65 (V): N 124.553 124.553 119.534 5.019 RESID 65 (V): HA 4.077 4.077 4.365 -0.288 RESID 65 (V): C 175.294 175.294 174.587 0.707 RESID 65 (V): CA 62.735 62.735 60.587 2.148 RESID 65 (V): CB 33.078 33.078 34.304 -1.226 RESID 65 (V): H 8.494 8.494 7.682 0.812 RESID 66 (H): N 102.561 102.561 123.729 -21.168 RESID 66 (H): HA 4.362 4.362 3.530 0.832 RESID 66 (H): CA 54.613 54.613 56.111 -1.498 RESID 66 (H): CB 30.941 30.941 30.696 0.245 RESID 66 (H): H 8.966 8.966 8.431 0.535 RESID 67 (V): N 130.151 130.151 124.942 5.209 RESID 67 (V): HA 3.430 3.430 4.315 -0.885 RESID 67 (V): C 174.677 174.677 173.796 0.881 RESID 67 (V): CA 64.029 64.029 60.254 3.775 RESID 67 (V): CB 32.426 32.426 36.002 -3.576 RESID 67 (V): H 8.214 8.214 7.148 1.066 RESID 68 (G): N 102.768 102.768 112.747 -9.979 RESID 68 (G): C 173.023 173.023 174.143 -1.120 RESID 68 (G): CA 43.780 43.780 45.297 -1.517 RESID 68 (G): H 6.436 6.436 8.078 -1.642 RESID 69 (G): N 110.061 110.061 107.257 2.804 RESID 69 (G): C 175.375 175.375 175.356 0.019 RESID 69 (G): CA 43.923 43.923 44.586 -0.663 RESID 69 (G): H 9.004 9.004 7.826 1.178 RESID 70 (S): N 113.592 113.592 116.506 -2.914 RESID 70 (S): HA 3.894 3.894 3.900 -0.006 RESID 70 (S): CA 62.816 62.816 62.240 0.576 RESID 70 (S): H 8.088 8.088 8.558 -0.470 RESID 71 (D): HA 4.404 4.404 4.257 0.147 RESID 71 (D): C 179.115 179.115 177.872 1.243 RESID 71 (D): CA 57.610 57.610 56.654 0.956 RESID 71 (D): CB 39.325 39.325 39.736 -0.411 RESID 72 (D): N 119.325 119.325 120.508 -1.183 RESID 72 (D): HA 4.346 4.346 4.615 -0.269 RESID 72 (D): C 177.816 177.816 178.260 -0.444 RESID 72 (D): CA 57.213 57.213 55.986 1.227 RESID 72 (D): CB 41.409 41.409 41.601 -0.192 RESID 72 (D): H 7.232 7.232 7.573 -0.341 RESID 73 (L): N 121.336 121.336 121.951 -0.615 RESID 73 (L): HA 3.773 3.773 3.820 -0.047 RESID 73 (L): C 177.957 177.957 178.610 -0.653 RESID 73 (L): CA 58.354 58.354 58.191 0.163 RESID 73 (L): CB 42.176 42.176 41.924 0.252 RESID 73 (L): H 7.789 7.789 8.312 -0.523 RESID 74 (Y): N 116.570 116.570 116.907 -0.337 RESID 74 (Y): HA 3.749 3.749 4.330 -0.581 RESID 74 (Y): C 178.275 178.275 177.841 0.434 RESID 74 (Y): CA 62.698 62.698 60.748 1.950 RESID 74 (Y): CB 37.511 37.511 37.840 -0.329 RESID 74 (Y): H 8.318 8.318 8.501 -0.183 RESID 75 (A): N 122.593 122.593 122.900 -0.307 RESID 75 (A): HA 4.255 4.255 3.963 0.292 RESID 75 (A): C 180.162 180.162 179.208 0.954 RESID 75 (A): CA 55.603 55.603 55.250 0.353 RESID 75 (A): CB 17.629 17.629 18.103 -0.474 RESID 75 (A): H 8.082 8.082 7.594 0.488 RESID 76 (L): N 116.647 116.647 118.654 -2.007 RESID 76 (L): HA 4.055 4.055 3.886 0.169 RESID 76 (L): C 179.538 179.538 179.152 0.386 RESID 76 (L): CA 57.856 57.856 58.048 -0.192 RESID 76 (L): CB 42.677 42.677 41.390 1.287 RESID 76 (L): H 7.389 7.389 8.126 -0.737 RESID 77 (E): N 121.342 121.342 119.636 1.706 RESID 77 (E): HA 4.597 4.597 3.948 0.649 RESID 77 (E): C 179.674 179.674 179.066 0.608 RESID 77 (E): CA 58.031 58.031 59.618 -1.587 RESID 77 (E): CB 28.117 28.117 29.194 -1.077 RESID 77 (E): H 7.461 7.461 7.654 -0.193 RESID 78 (D): N 123.339 123.339 119.166 4.173 RESID 78 (D): HA 4.451 4.451 4.489 -0.038 RESID 78 (D): C 178.412 178.412 178.358 0.054 RESID 78 (D): CA 57.470 57.470 56.786 0.684 RESID 78 (D): CB 40.544 40.544 41.136 -0.592 RESID 78 (D): H 8.650 8.650 7.910 0.740 RESID 79 (E): N 115.360 115.360 117.363 -2.003 RESID 79 (E): HA 4.332 4.332 4.292 0.040 RESID 79 (E): C 176.861 176.861 177.911 -1.050 RESID 79 (E): CA 56.315 56.315 57.018 -0.703 RESID 79 (E): CB 30.701 30.701 30.423 0.278 RESID 79 (E): H 7.791 7.791 8.193 -0.402 RESID 80 (G): N 108.851 108.851 107.296 1.555 RESID 80 (G): C 176.085 176.085 174.139 1.946 RESID 80 (G): CA 46.241 46.241 45.178 1.063 RESID 80 (G): H 8.078 8.078 8.178 -0.100 RESID 81 (K): N 116.858 116.858 118.904 -2.046 RESID 81 (K): HA 4.445 4.445 4.675 -0.230 RESID 81 (K): C 176.789 176.789 176.611 0.178 RESID 81 (K): CA 56.568 56.568 55.405 1.163 RESID 81 (K): CB 36.004 36.004 32.963 3.041 RESID 81 (K): H 8.216 8.216 8.314 -0.098 RESID 82 (L): N 122.543 122.543 118.636 3.907 RESID 82 (L): HA 4.041 4.041 4.151 -0.110 RESID 82 (L): C 177.466 177.466 177.647 -0.181 RESID 82 (L): CA 57.497 57.497 58.339 -0.842 RESID 82 (L): CB 40.489 40.489 41.436 -0.947 RESID 82 (L): H 7.516 7.516 7.869 -0.353 RESID 83 (D): N 119.643 119.643 120.464 -0.821 RESID 83 (D): HA 4.306 4.306 4.300 0.006 RESID 83 (D): C 178.744 178.744 178.173 0.571 RESID 83 (D): CA 58.738 58.738 57.597 1.141 RESID 83 (D): CB 39.954 39.954 39.996 -0.042 RESID 83 (D): H 8.662 8.662 8.608 0.054 RESID 84 (S): N 113.208 113.208 114.502 -1.294 RESID 84 (S): HA 4.266 4.266 4.302 -0.036 RESID 84 (S): C 177.581 177.581 175.953 1.628 RESID 84 (S): CA 61.483 61.483 60.528 0.955 RESID 84 (S): CB 62.667 62.667 63.090 -0.423 RESID 84 (S): H 8.425 8.425 8.257 0.168 RESID 85 (L): N 126.393 126.393 123.143 3.250 RESID 85 (L): HA 4.355 4.355 4.121 0.234 RESID 85 (L): C 178.692 178.692 177.367 1.325 RESID 85 (L): CA 58.409 58.409 57.941 0.468 RESID 85 (L): CB 41.515 41.515 42.233 -0.718 RESID 85 (L): H 7.577 7.577 7.315 0.262 RESID 86 (L): N 117.833 117.833 112.915 4.918 RESID 86 (L): HA 3.883 3.883 4.415 -0.532 RESID 86 (L): C 177.470 177.470 178.177 -0.707 RESID 86 (L): CA 57.781 57.781 56.214 1.567 RESID 86 (L): CB 41.802 41.802 41.468 0.334 RESID 86 (L): H 8.406 8.406 8.311 0.095 RESID 87 (K): N 113.997 113.997 118.479 -4.482 RESID 87 (K): HA 4.389 4.389 4.283 0.106 RESID 87 (K): C 178.282 178.282 177.248 1.034 RESID 87 (K): CA 58.334 58.334 58.227 0.107 RESID 87 (K): CB 33.913 33.913 33.641 0.272 RESID 87 (K): H 7.548 7.548 7.510 0.038 RESID 88 (T): N 106.050 106.050 105.082 0.968 RESID 88 (T): HA 4.545 4.545 4.562 -0.017 RESID 88 (T): C 176.566 176.566 174.562 2.004 RESID 88 (T): CA 62.396 62.396 62.066 0.330 RESID 88 (T): CB 72.438 72.438 72.007 0.431 RESID 88 (T): H 8.178 8.178 8.065 0.113 RESID 89 (G): N 112.811 112.811 111.963 0.848 RESID 89 (G): C 171.985 171.985 172.706 -0.721 RESID 89 (G): CA 46.816 46.816 44.993 1.823 RESID 89 (G): H 9.153 9.153 8.255 0.898 RESID 90 (K): N 117.650 117.650 121.721 -4.071 RESID 90 (K): HA 4.510 4.510 4.610 -0.100 RESID 90 (K): C 174.330 174.330 175.710 -1.380 RESID 90 (K): CA 54.609 54.609 54.575 0.034 RESID 90 (K): CB 35.701 35.701 34.655 1.046 RESID 90 (K): H 7.940 7.940 8.102 -0.162 RESID 91 (L): N 123.149 123.149 124.247 -1.098 RESID 91 (L): HA 4.469 4.469 4.374 0.095 RESID 91 (L): C 175.848 175.848 176.682 -0.834 RESID 91 (L): CA 54.600 54.600 55.473 -0.873 RESID 91 (L): CB 43.011 43.011 42.293 0.718 RESID 91 (L): H 8.501 8.501 8.542 -0.041 N HA C CA CB H RESID 4 (S): -0.408 -0.386 -0.723 1.333 -1.017 -0.108 RESID 5 (M): 0.158 0.115 -0.241 0.453 1.729 -0.398 RESID 6 (V): 5.539 -0.130 0.664 1.321 -2.060 0.802 RESID 7 (D): 0.595 -0.268 0.405 1.888 -1.605 0.137 RESID 8 (V): 0.561 0.644 -0.838 -1.193 0.534 0.759 RESID 9 (I): 5.173 0.335 0.168 -0.725 -1.505 0.335 RESID 10 (I): 1.575 0.261 -0.629 -0.575 -0.962 -0.194 RESID 11 (Y): 0.687 0.991 2.197 -1.061 1.263 0.434 RESID 12 (T): -4.803 1.149 -0.368 -1.573 1.765 1.147 RESID 13 (R): -6.797 0.471 -2.380 -2.846 1.444 0.323 RESID 14 (P): ----- -0.329 1.189 -5.587 -2.382 ----- RESID 15 (G): 2.152 ----- -0.015 0.782 ----- 0.619 RESID 16 (C): 2.484 0.223 2.796 -3.995 3.123 -1.116 RESID 17 (P): ----- -0.197 3.026 2.168 -0.542 ----- RESID 18 (Y): 0.733 -0.344 2.562 3.922 1.327 -0.638 RESID 19 (C): 4.421 -0.716 2.305 8.606 4.211 -0.405 RESID 20 (A): -3.317 -0.075 1.130 1.056 -0.783 -1.370 RESID 21 (R): -0.082 0.134 ----- -1.414 0.645 -0.104 RESID 22 (A): 2.856 0.264 -1.315 0.662 1.385 -0.394 RESID 23 (K): -1.822 -0.213 -0.648 2.550 -0.120 0.580 RESID 24 (A): -2.413 0.141 0.913 -0.133 -0.102 0.046 RESID 25 (L): 0.346 0.179 -0.779 -0.149 -1.123 -0.149 RESID 26 (L): -0.506 -0.163 -0.505 0.653 -0.276 0.216 RESID 27 (A): 0.754 0.058 3.602 1.407 -0.678 0.637 RESID 28 (R): 1.361 -0.051 0.995 1.462 -1.063 0.037 RESID 29 (K): -0.783 -0.207 0.172 -0.699 -1.391 0.016 RESID 30 (G): -0.722 ----- -0.981 -0.300 ----- -0.241 RESID 31 (A): 0.982 0.300 0.204 -0.840 -0.038 0.184 RESID 32 (E): 3.286 -0.287 0.819 0.778 -0.988 -0.224 RESID 33 (F): -5.746 0.028 -0.369 -0.400 -0.007 0.057 RESID 34 (N): 1.840 0.178 -0.701 -0.089 -1.091 0.433 RESID 35 (E): 2.458 0.321 -0.610 -1.542 -0.055 0.127 RESID 36 (I): 8.375 -0.061 0.527 0.000 -1.002 1.233 RESID 37 (D): -3.274 0.344 1.275 -1.917 -1.596 -0.095 RESID 38 (A): 4.135 0.079 -1.942 0.527 0.167 0.638 RESID 39 (S): -0.166 0.370 2.698 0.088 2.571 -0.120 RESID 40 (A): 2.962 -0.263 0.990 2.028 0.285 -0.843 RESID 41 (T): -7.311 0.189 0.345 -1.173 0.134 -0.426 RESID 42 (P): ----- -0.173 1.256 0.330 -0.325 ----- RESID 43 (E): -0.263 -0.077 0.905 2.026 -0.815 0.906 RESID 44 (L): 1.776 -0.036 0.225 0.596 0.156 0.369 RESID 45 (R): 2.095 0.170 0.699 0.689 -0.040 -0.282 RESID 46 (A): 0.276 0.064 0.307 -0.074 -0.226 0.396 RESID 47 (E): 1.357 0.007 -1.245 0.655 0.664 0.122 RESID 48 (M): -0.759 -1.233 2.576 1.419 0.954 0.448 RESID 49 (Q): 3.206 0.237 1.553 0.334 0.137 0.299 RESID 50 (E): 3.468 -0.094 0.922 0.531 -0.218 0.919 RESID 51 (R): -1.073 -0.338 1.163 2.652 0.036 0.640 RESID 52 (S): -5.029 -0.371 -0.208 0.070 4.784 -0.312 RESID 53 (G): 3.756 ----- -0.428 1.747 ----- 0.007 RESID 54 (R): -0.545 0.460 -2.627 -1.551 4.348 -0.095 RESID 55 (N): -6.627 -0.045 -0.020 -1.732 1.197 -0.406 RESID 56 (T): -6.488 0.312 -1.037 -4.009 1.850 -0.786 RESID 57 (F): 3.760 -0.193 1.358 1.735 4.588 1.484 RESID 58 (P): ----- 0.992 1.305 0.143 3.395 ----- RESID 59 (Q): -5.194 0.041 0.587 0.487 -0.130 -0.051 RESID 60 (I): -0.132 0.140 -0.219 1.889 0.938 0.958 RESID 61 (F): 4.475 0.261 0.461 -0.308 -0.840 0.496 RESID 62 (I): 3.617 -0.176 -1.422 2.701 -0.086 1.132 RESID 63 (G): -0.493 ----- 0.568 1.322 ----- 0.567 RESID 64 (S): 8.480 0.304 0.063 0.205 0.632 0.622 RESID 65 (V): 5.019 -0.288 0.707 2.148 -1.226 0.812 RESID 66 (H): -21.168 0.832 ----- -1.498 0.245 0.535 RESID 67 (V): 5.209 -0.885 0.881 3.775 -3.576 1.066 RESID 68 (G): -9.979 ----- -1.120 -1.517 ----- -1.642 RESID 69 (G): 2.804 ----- 0.019 -0.663 ----- 1.178 RESID 70 (S): -2.914 -0.006 ----- 0.576 ----- -0.470 RESID 71 (D): ----- 0.147 1.243 0.956 -0.411 ----- RESID 72 (D): -1.183 -0.269 -0.444 1.227 -0.192 -0.341 RESID 73 (L): -0.615 -0.047 -0.653 0.163 0.252 -0.523 RESID 74 (Y): -0.337 -0.581 0.434 1.950 -0.329 -0.183 RESID 75 (A): -0.307 0.292 0.954 0.353 -0.474 0.488 RESID 76 (L): -2.007 0.169 0.386 -0.192 1.287 -0.737 RESID 77 (E): 1.706 0.649 0.608 -1.587 -1.077 -0.193 RESID 78 (D): 4.173 -0.038 0.054 0.684 -0.592 0.740 RESID 79 (E): -2.003 0.040 -1.050 -0.703 0.278 -0.402 RESID 80 (G): 1.555 ----- 1.946 1.063 ----- -0.100 RESID 81 (K): -2.046 -0.230 0.178 1.163 3.041 -0.098 RESID 82 (L): 3.907 -0.110 -0.181 -0.842 -0.947 -0.353 RESID 83 (D): -0.821 0.006 0.571 1.141 -0.042 0.054 RESID 84 (S): -1.294 -0.036 1.628 0.955 -0.423 0.168 RESID 85 (L): 3.250 0.234 1.325 0.468 -0.718 0.262 RESID 86 (L): 4.918 -0.532 -0.707 1.567 0.334 0.095 RESID 87 (K): -4.482 0.106 1.034 0.107 0.272 0.038 RESID 88 (T): 0.968 -0.017 2.004 0.330 0.431 0.113 RESID 89 (G): 0.848 ----- -0.721 1.823 ----- 0.898 RESID 90 (K): -4.071 -0.100 -1.380 0.034 1.046 -0.162 RESID 91 (L): -1.098 0.095 -0.834 -0.873 0.718 -0.041 DATA CS_STAT_INFO N RMS: 4.168 ppm Count: 84 Average Difference: -0.057 +/- 4.192 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 97 Average Difference: -0.051 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.250 ppm Count: 86 Average Difference: -0.346 +/- 1.208 ppm DATA CS_STAT_INFO CA RMS: 1.816 ppm Count: 89 Average Difference: -0.337 +/- 1.795 ppm DATA CS_STAT_INFO CB RMS: 1.555 ppm Count: 79 Average Difference: -0.242 +/- 1.546 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 84 Average Difference: -0.127 +/- 0.586 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.312 110.312 107.447 2.865 RESID 3 (G): C 174.169 174.169 173.723 0.446 RESID 3 (G): CA 45.475 45.475 44.373 1.102 RESID 3 (G): H 8.679 8.679 7.763 0.916 RESID 4 (S): N 115.617 115.617 114.873 0.744 RESID 4 (S): HA 4.499 4.499 4.490 0.009 RESID 4 (S): C 174.408 174.408 175.159 -0.751 RESID 4 (S): CA 58.541 58.541 58.535 0.006 RESID 4 (S): CB 63.920 63.920 63.804 0.116 RESID 4 (S): H 8.237 8.237 8.530 -0.293 RESID 5 (M): N 121.390 121.390 121.556 -0.166 RESID 5 (M): HA 4.702 4.702 4.474 0.228 RESID 5 (M): C 176.122 176.122 177.101 -0.979 RESID 5 (M): CA 55.600 55.600 55.363 0.237 RESID 5 (M): CB 34.357 34.357 33.150 1.207 RESID 5 (M): H 8.309 8.309 7.653 0.656 RESID 6 (V): N 117.990 117.990 117.129 0.861 RESID 6 (V): HA 4.201 4.201 4.257 -0.056 RESID 6 (V): C 174.450 174.450 174.766 -0.316 RESID 6 (V): CA 61.418 61.418 61.904 -0.486 RESID 6 (V): CB 32.585 32.585 32.755 -0.170 RESID 6 (V): H 8.175 8.175 8.347 -0.172 RESID 7 (D): N 121.785 121.785 120.279 1.506 RESID 7 (D): HA 4.568 4.568 4.833 -0.265 RESID 7 (D): C 175.866 175.866 174.886 0.980 RESID 7 (D): CA 55.168 55.168 53.344 1.824 RESID 7 (D): CB 41.599 41.599 43.907 -2.308 RESID 7 (D): H 8.332 8.332 8.237 0.095 RESID 8 (V): N 124.023 124.023 122.939 1.084 RESID 8 (V): HA 4.998 4.998 4.818 0.180 RESID 8 (V): C 174.859 174.859 175.942 -1.083 RESID 8 (V): CA 61.461 61.461 61.386 0.075 RESID 8 (V): CB 33.321 33.321 32.224 1.097 RESID 8 (V): H 8.658 8.658 8.578 0.080 RESID 9 (I): N 129.744 129.744 127.513 2.231 RESID 9 (I): HA 5.011 5.011 4.554 0.457 RESID 9 (I): C 174.323 174.323 174.064 0.259 RESID 9 (I): CA 59.697 59.697 60.609 -0.912 RESID 9 (I): CB 41.279 41.279 42.549 -1.270 RESID 9 (I): H 9.306 9.306 9.101 0.205 RESID 10 (I): N 123.657 123.657 122.192 1.465 RESID 10 (I): HA 5.399 5.399 5.362 0.037 RESID 10 (I): C 173.066 173.066 173.902 -0.836 RESID 10 (I): CA 58.489 58.489 58.412 0.077 RESID 10 (I): CB 41.797 41.797 42.952 -1.155 RESID 10 (I): H 8.734 8.734 9.015 -0.281 RESID 11 (Y): N 128.973 128.973 128.279 0.694 RESID 11 (Y): HA 5.687 5.687 4.869 0.818 RESID 11 (Y): C 176.756 176.756 174.301 2.455 RESID 11 (Y): CA 57.408 57.408 57.809 -0.401 RESID 11 (Y): CB 40.284 40.284 38.108 2.176 RESID 11 (Y): H 9.292 9.292 8.642 0.650 RESID 12 (T): N 112.725 112.725 114.493 -1.768 RESID 12 (T): HA 5.732 5.732 4.466 1.266 RESID 12 (T): C 172.866 172.866 172.483 0.383 RESID 12 (T): CA 59.671 59.671 61.089 -1.418 RESID 12 (T): CB 72.735 72.735 70.199 2.536 RESID 12 (T): H 9.253 9.253 7.699 1.554 RESID 13 (R): N 116.857 116.857 124.043 -7.186 RESID 13 (R): HA 4.785 4.785 4.384 0.401 RESID 13 (R): C 173.407 173.407 175.129 -1.722 RESID 13 (R): CA 53.254 53.254 55.623 -2.369 RESID 13 (R): CB 31.597 31.597 30.412 1.185 RESID 13 (R): H 8.695 8.695 8.506 0.189 RESID 14 (P): HA 4.161 4.161 4.366 -0.205 RESID 14 (P): C 177.642 177.642 176.669 0.973 RESID 14 (P): CA 57.978 57.978 63.000 -5.022 RESID 14 (P): CB 30.197 30.197 30.122 0.075 RESID 15 (G): N 108.958 108.958 111.839 -2.881 RESID 15 (G): C 173.520 173.520 173.810 -0.290 RESID 15 (G): CA 46.033 46.033 45.254 0.779 RESID 15 (G): H 8.534 8.534 8.528 0.006 RESID 16 (C): N 122.701 122.701 120.775 1.926 RESID 16 (C): HA 5.035 5.035 4.343 0.692 RESID 16 (C): C 175.994 175.994 173.341 2.653 RESID 16 (C): CA 55.218 55.218 60.104 -4.886 RESID 16 (C): CB 31.714 31.714 27.482 4.232 RESID 16 (C): H 7.476 7.476 8.851 -1.375 RESID 17 (P): HA 4.340 4.340 4.360 -0.020 RESID 17 (P): C 178.531 178.531 176.689 1.842 RESID 17 (P): CA 64.531 64.531 62.537 1.994 RESID 17 (P): CB 32.140 32.140 32.145 -0.005 RESID 18 (Y): N 121.799 121.799 117.878 3.921 RESID 18 (Y): HA 4.422 4.422 4.604 -0.182 RESID 18 (Y): C 178.508 178.508 175.167 3.341 RESID 18 (Y): CA 61.076 61.076 57.604 3.472 RESID 18 (Y): CB 38.433 38.433 36.531 1.902 RESID 18 (Y): H 8.148 8.148 8.686 -0.538 RESID 19 (C): N 122.966 122.966 114.358 8.608 RESID 19 (C): HA 4.002 4.002 4.820 -0.818 RESID 19 (C): C 177.642 177.642 175.800 1.842 RESID 19 (C): CA 64.471 64.471 56.533 7.938 RESID 19 (C): CB 31.017 31.017 28.812 2.205 RESID 19 (C): H 7.833 7.833 7.670 0.163 RESID 20 (A): N 121.738 121.738 125.928 -4.190 RESID 20 (A): HA 4.150 4.150 4.259 -0.109 RESID 20 (A): C 180.531 180.531 178.984 1.547 RESID 20 (A): CA 55.584 55.584 54.319 1.264 RESID 20 (A): CB 18.029 18.029 18.677 -0.648 RESID 20 (A): H 7.080 7.080 8.439 -1.359 RESID 21 (R): N 119.812 119.812 118.738 1.074 RESID 21 (R): HA 4.242 4.242 4.090 0.152 RESID 21 (R): CA 57.925 57.925 59.292 -1.367 RESID 21 (R): CB 29.868 29.868 29.074 0.794 RESID 21 (R): H 8.039 8.039 8.509 -0.470 RESID 22 (A): N 124.459 124.459 122.250 2.209 RESID 22 (A): HA 4.140 4.140 3.995 0.145 RESID 22 (A): C 178.267 178.267 179.386 -1.119 RESID 22 (A): CA 55.671 55.671 54.642 1.029 RESID 22 (A): CB 19.225 19.225 18.256 0.970 RESID 22 (A): H 7.768 7.768 8.371 -0.603 RESID 23 (K): N 116.014 116.014 118.419 -2.405 RESID 23 (K): HA 3.301 3.301 3.588 -0.287 RESID 23 (K): C 177.995 177.995 178.720 -0.725 RESID 23 (K): CA 60.722 60.722 58.239 2.483 RESID 23 (K): CB 31.650 31.650 31.687 -0.037 RESID 23 (K): H 7.984 7.984 7.485 0.499 RESID 24 (A): N 120.042 120.042 122.093 -2.051 RESID 24 (A): HA 4.210 4.210 4.098 0.112 RESID 24 (A): C 180.610 180.610 179.803 0.807 RESID 24 (A): CA 54.865 54.865 55.038 -0.173 RESID 24 (A): CB 17.936 17.936 18.172 -0.236 RESID 24 (A): H 8.040 8.040 8.269 -0.229 RESID 25 (L): N 119.514 119.514 120.043 -0.529 RESID 25 (L): HA 4.152 4.152 3.974 0.178 RESID 25 (L): C 177.834 177.834 178.599 -0.765 RESID 25 (L): CA 57.688 57.688 57.802 -0.114 RESID 25 (L): CB 40.735 40.735 41.953 -1.218 RESID 25 (L): H 7.150 7.150 7.380 -0.230 RESID 26 (L): N 117.253 117.253 118.703 -1.450 RESID 26 (L): HA 3.753 3.753 3.801 -0.048 RESID 26 (L): C 178.553 178.553 178.659 -0.106 RESID 26 (L): CA 58.475 58.475 58.113 0.362 RESID 26 (L): CB 41.064 41.064 41.555 -0.491 RESID 26 (L): H 7.576 7.576 7.800 -0.224 RESID 27 (A): N 119.606 119.606 118.993 0.613 RESID 27 (A): HA 4.341 4.341 4.296 0.045 RESID 27 (A): C 182.219 182.219 180.287 1.932 RESID 27 (A): CA 55.326 55.326 54.616 0.710 RESID 27 (A): CB 18.108 18.108 18.567 -0.459 RESID 27 (A): H 8.629 8.629 8.265 0.364 RESID 28 (R): N 121.081 121.081 119.936 1.145 RESID 28 (R): HA 4.165 4.165 4.172 -0.007 RESID 28 (R): C 178.659 178.659 177.492 1.167 RESID 28 (R): CA 59.181 59.181 58.221 0.960 RESID 28 (R): CB 29.920 29.920 30.127 -0.207 RESID 28 (R): H 7.992 7.992 7.491 0.501 RESID 29 (K): N 115.790 115.790 116.669 -0.879 RESID 29 (K): HA 4.234 4.234 4.440 -0.206 RESID 29 (K): C 176.666 176.666 176.121 0.545 RESID 29 (K): CA 54.945 54.945 55.840 -0.895 RESID 29 (K): CB 31.441 31.441 32.247 -0.806 RESID 29 (K): H 7.663 7.663 7.755 -0.092 RESID 30 (G): N 107.767 107.767 108.037 -0.270 RESID 30 (G): C 174.014 174.014 174.923 -0.909 RESID 30 (G): CA 45.405 45.405 45.803 -0.398 RESID 30 (G): H 7.930 7.930 7.428 0.502 RESID 31 (A): N 122.192 122.192 121.346 0.846 RESID 31 (A): HA 4.503 4.503 4.333 0.170 RESID 31 (A): C 176.691 176.691 176.146 0.545 RESID 31 (A): CA 51.631 51.631 52.116 -0.485 RESID 31 (A): CB 19.938 19.938 20.414 -0.476 RESID 31 (A): H 7.844 7.844 7.644 0.200 RESID 32 (E): N 123.903 123.903 119.352 4.551 RESID 32 (E): HA 4.235 4.235 4.382 -0.147 RESID 32 (E): C 176.080 176.080 175.459 0.621 RESID 32 (E): CA 55.735 55.735 55.807 -0.072 RESID 32 (E): CB 29.777 29.777 32.043 -2.266 RESID 32 (E): H 8.337 8.337 8.648 -0.311 RESID 33 (F): N 116.634 116.634 114.533 2.101 RESID 33 (F): HA 5.232 5.232 5.149 0.083 RESID 33 (F): C 173.397 173.397 173.663 -0.266 RESID 33 (F): CA 55.221 55.221 56.389 -1.168 RESID 33 (F): CB 41.508 41.508 41.289 0.219 RESID 33 (F): H 7.640 7.640 7.485 0.155 RESID 34 (N): N 120.133 120.133 119.589 0.544 RESID 34 (N): HA 4.971 4.971 4.942 0.029 RESID 34 (N): C 173.199 173.199 173.976 -0.777 RESID 34 (N): CA 52.180 52.180 52.238 -0.058 RESID 34 (N): CB 39.840 39.840 41.570 -1.730 RESID 34 (N): H 8.921 8.921 8.474 0.447 RESID 35 (E): N 126.204 126.204 123.948 2.256 RESID 35 (E): HA 5.178 5.178 5.012 0.166 RESID 35 (E): C 175.185 175.185 175.988 -0.803 RESID 35 (E): CA 54.551 54.551 55.546 -0.995 RESID 35 (E): CB 31.437 31.437 30.862 0.575 RESID 35 (E): H 8.758 8.758 8.655 0.103 RESID 36 (I): N 130.012 130.012 124.507 5.505 RESID 36 (I): HA 4.161 4.161 4.143 0.018 RESID 36 (I): C 174.987 174.987 175.217 -0.230 RESID 36 (I): CA 60.183 60.183 60.253 -0.070 RESID 36 (I): CB 40.273 40.273 40.154 0.119 RESID 36 (I): H 9.080 9.080 7.949 1.131 RESID 37 (D): N 125.921 125.921 129.314 -3.393 RESID 37 (D): HA 5.002 5.002 4.571 0.431 RESID 37 (D): C 176.847 176.847 175.221 1.626 RESID 37 (D): CA 52.878 52.878 55.153 -2.275 RESID 37 (D): CB 39.290 39.290 40.093 -0.803 RESID 37 (D): H 8.515 8.515 8.670 -0.155 RESID 38 (A): N 130.525 130.525 125.251 5.274 RESID 38 (A): HA 4.658 4.658 4.543 0.115 RESID 38 (A): C 175.507 175.507 177.181 -1.674 RESID 38 (A): CA 51.920 51.920 51.181 0.739 RESID 38 (A): CB 20.612 20.612 21.114 -0.502 RESID 38 (A): H 8.845 8.845 7.702 1.143 RESID 39 (S): N 111.653 111.653 111.480 0.173 RESID 39 (S): HA 4.425 4.425 4.168 0.257 RESID 39 (S): C 176.988 176.988 174.609 2.379 RESID 39 (S): CA 59.504 59.504 59.545 -0.041 RESID 39 (S): CB 64.768 64.768 62.651 2.117 RESID 39 (S): H 8.727 8.727 9.195 -0.468 RESID 40 (A): N 124.164 124.164 120.697 3.467 RESID 40 (A): HA 4.229 4.229 4.644 -0.415 RESID 40 (A): C 178.039 178.039 176.772 1.267 RESID 40 (A): CA 54.847 54.847 52.839 2.008 RESID 40 (A): CB 20.378 20.378 20.147 0.231 RESID 40 (A): H 7.543 7.543 8.359 -0.816 RESID 41 (T): N 106.060 106.060 111.293 -5.233 RESID 41 (T): HA 5.006 5.006 4.531 0.475 RESID 41 (T): C 173.200 173.200 172.221 0.979 RESID 41 (T): CA 57.856 57.856 60.203 -2.347 RESID 41 (T): CB 70.541 70.541 69.393 1.148 RESID 41 (T): H 7.162 7.162 7.679 -0.517 RESID 42 (P): HA 4.325 4.325 4.490 -0.165 RESID 42 (P): C 179.534 179.534 177.963 1.571 RESID 42 (P): CA 64.807 64.807 64.312 0.495 RESID 42 (P): CB 31.741 31.741 32.006 -0.265 RESID 43 (E): N 118.723 118.723 120.481 -1.758 RESID 43 (E): HA 4.108 4.108 4.127 -0.019 RESID 43 (E): C 179.692 179.692 177.947 1.745 RESID 43 (E): CA 60.721 60.721 59.022 1.699 RESID 43 (E): CB 28.551 28.551 29.181 -0.630 RESID 43 (E): H 9.124 9.124 8.415 0.709 RESID 44 (L): N 121.970 121.970 117.969 4.001 RESID 44 (L): HA 4.340 4.340 4.617 -0.277 RESID 44 (L): C 178.924 178.924 178.890 0.034 RESID 44 (L): CA 57.472 57.472 55.846 1.627 RESID 44 (L): CB 42.432 42.432 41.947 0.485 RESID 44 (L): H 7.838 7.838 7.563 0.275 RESID 45 (R): N 122.130 122.130 120.200 1.930 RESID 45 (R): HA 4.093 4.093 3.988 0.105 RESID 45 (R): C 178.955 178.955 178.106 0.849 RESID 45 (R): CA 60.124 60.124 59.396 0.728 RESID 45 (R): CB 30.147 30.147 30.179 -0.032 RESID 45 (R): H 7.762 7.762 7.810 -0.048 RESID 46 (A): N 121.165 121.165 118.742 2.423 RESID 46 (A): HA 4.136 4.136 4.461 -0.325 RESID 46 (A): C 179.912 179.912 178.824 1.088 RESID 46 (A): CA 54.945 54.945 53.419 1.526 RESID 46 (A): CB 17.712 17.712 18.440 -0.728 RESID 46 (A): H 8.160 8.160 7.713 0.447 RESID 47 (E): N 120.906 120.906 119.785 1.121 RESID 47 (E): HA 4.053 4.053 4.191 -0.138 RESID 47 (E): C 178.039 178.039 178.299 -0.260 RESID 47 (E): CA 59.500 59.500 58.684 0.816 RESID 47 (E): CB 29.811 29.811 29.852 -0.041 RESID 47 (E): H 7.918 7.918 8.052 -0.134 RESID 48 (M): N 118.645 118.645 116.047 2.598 RESID 48 (M): HA 2.897 2.897 4.762 -1.865 RESID 48 (M): C 180.282 180.282 178.118 2.164 RESID 48 (M): CA 59.540 59.540 57.700 1.840 RESID 48 (M): CB 33.502 33.502 33.543 -0.041 RESID 48 (M): H 8.047 8.047 7.568 0.479 RESID 49 (Q): N 122.104 122.104 119.893 2.211 RESID 49 (Q): HA 4.339 4.339 4.092 0.247 RESID 49 (Q): C 178.780 178.780 177.463 1.317 RESID 49 (Q): CA 58.744 58.744 58.409 0.335 RESID 49 (Q): CB 28.238 28.238 27.990 0.248 RESID 49 (Q): H 8.237 8.237 8.022 0.215 RESID 50 (E): N 121.947 121.947 119.378 2.569 RESID 50 (E): HA 3.969 3.969 4.110 -0.141 RESID 50 (E): C 178.863 178.863 177.661 1.202 RESID 50 (E): CA 59.131 59.131 58.829 0.302 RESID 50 (E): CB 29.719 29.719 29.626 0.093 RESID 50 (E): H 8.659 8.659 8.069 0.590 RESID 51 (R): N 115.832 115.832 117.040 -1.208 RESID 51 (R): HA 4.060 4.060 4.457 -0.397 RESID 51 (R): C 177.748 177.748 178.586 -0.838 RESID 51 (R): CA 58.480 58.480 56.478 2.002 RESID 51 (R): CB 31.158 31.158 30.333 0.825 RESID 51 (R): H 8.231 8.231 8.337 -0.106 RESID 52 (S): N 109.790 109.790 113.993 -4.203 RESID 52 (S): HA 3.759 3.759 4.182 -0.423 RESID 52 (S): C 174.149 174.149 176.145 -1.996 RESID 52 (S): CA 58.883 58.883 61.162 -2.279 RESID 52 (S): CB 66.744 66.744 63.450 3.294 RESID 52 (S): H 8.032 8.032 8.020 0.012 RESID 53 (G): N 112.524 112.524 108.820 3.704 RESID 53 (G): C 173.690 173.690 175.222 -1.532 RESID 53 (G): CA 46.093 46.093 46.447 -0.354 RESID 53 (G): H 8.239 8.239 8.322 -0.083 RESID 54 (R): N 119.453 119.453 122.159 -2.706 RESID 54 (R): HA 4.653 4.653 4.182 0.471 RESID 54 (R): C 174.144 174.144 175.718 -1.574 RESID 54 (R): CA 54.660 54.660 56.561 -1.901 RESID 54 (R): CB 35.255 35.255 30.642 4.613 RESID 54 (R): H 8.309 8.309 8.001 0.308 RESID 55 (N): N 112.521 112.521 112.745 -0.224 RESID 55 (N): HA 4.693 4.693 4.337 0.356 RESID 55 (N): C 175.197 175.197 175.260 -0.063 RESID 55 (N): CA 51.681 51.681 53.620 -1.939 RESID 55 (N): CB 39.468 39.468 36.945 2.523 RESID 55 (N): H 8.154 8.154 7.812 0.342 RESID 56 (T): N 107.919 107.919 113.153 -5.234 RESID 56 (T): HA 4.356 4.356 3.927 0.429 RESID 56 (T): C 172.477 172.477 174.030 -1.553 RESID 56 (T): CA 59.438 59.438 64.427 -4.989 RESID 56 (T): CB 70.636 70.636 69.151 1.484 RESID 56 (T): H 6.778 6.778 7.903 -1.125 RESID 57 (F): N 117.789 117.789 115.201 2.588 RESID 57 (F): HA 4.725 4.725 5.068 -0.343 RESID 57 (F): C 174.241 174.241 172.807 1.434 RESID 57 (F): CA 55.088 55.088 52.955 2.133 RESID 57 (F): CB 43.506 43.506 38.338 5.168 RESID 57 (F): H 8.469 8.469 6.780 1.689 RESID 58 (P): HA 5.613 5.613 4.660 0.953 RESID 58 (P): C 177.062 177.062 176.163 0.899 RESID 58 (P): CA 63.182 63.182 62.744 0.438 RESID 58 (P): CB 36.461 36.461 32.910 3.551 RESID 59 (Q): N 112.113 112.113 119.640 -7.527 RESID 59 (Q): HA 4.820 4.820 4.607 0.213 RESID 59 (Q): C 175.655 175.655 175.667 -0.012 RESID 59 (Q): CA 55.168 55.168 55.074 0.094 RESID 59 (Q): CB 31.479 31.479 29.458 2.021 RESID 59 (Q): H 8.041 8.041 8.387 -0.346 RESID 60 (I): N 123.134 123.134 127.022 -3.888 RESID 60 (I): HA 4.958 4.958 4.323 0.635 RESID 60 (I): C 174.350 174.350 174.697 -0.347 RESID 60 (I): CA 61.174 61.174 59.892 1.282 RESID 60 (I): CB 40.828 40.828 37.620 3.208 RESID 60 (I): H 8.940 8.940 8.017 0.923 RESID 61 (F): N 128.163 128.163 126.449 1.714 RESID 61 (F): HA 5.393 5.393 4.982 0.411 RESID 61 (F): C 174.659 174.659 174.500 0.159 RESID 61 (F): CA 56.646 56.646 56.790 -0.144 RESID 61 (F): CB 41.735 41.735 44.107 -2.372 RESID 61 (F): H 9.645 9.645 9.336 0.309 RESID 62 (I): N 122.592 122.592 122.037 0.555 RESID 62 (I): HA 4.630 4.630 4.769 -0.139 RESID 62 (I): C 175.360 175.360 176.381 -1.021 RESID 62 (I): CA 61.008 61.008 60.680 0.328 RESID 62 (I): CB 39.569 39.569 40.195 -0.626 RESID 62 (I): H 9.066 9.066 8.071 0.995 RESID 63 (G): N 116.263 116.263 118.775 -2.512 RESID 63 (G): C 175.630 175.630 174.703 0.927 RESID 63 (G): CA 47.253 47.253 46.881 0.372 RESID 63 (G): H 9.307 9.307 8.645 0.662 RESID 64 (S): N 122.053 122.053 119.577 2.476 RESID 64 (S): HA 4.566 4.566 4.806 -0.240 RESID 64 (S): C 173.891 173.891 174.027 -0.136 RESID 64 (S): CA 59.071 59.071 57.775 1.296 RESID 64 (S): CB 63.895 63.895 64.199 -0.304 RESID 64 (S): H 9.236 9.236 8.463 0.773 RESID 65 (V): N 124.553 124.553 122.335 2.218 RESID 65 (V): HA 4.077 4.077 4.407 -0.330 RESID 65 (V): C 175.294 175.294 174.252 1.042 RESID 65 (V): CA 62.735 62.735 61.482 1.253 RESID 65 (V): CB 33.078 33.078 35.197 -2.119 RESID 65 (V): H 8.494 8.494 7.940 0.554 RESID 66 (H): N 102.561 102.561 125.952 -23.391 RESID 66 (H): HA 4.362 4.362 4.032 0.330 RESID 66 (H): CA 54.613 54.613 54.895 -0.283 RESID 66 (H): CB 30.941 30.941 30.585 0.355 RESID 66 (H): H 8.966 8.966 8.589 0.377 RESID 67 (V): N 130.151 130.151 128.484 1.667 RESID 67 (V): HA 3.430 3.430 4.271 -0.841 RESID 67 (V): C 174.677 174.677 173.646 1.031 RESID 67 (V): CA 64.029 64.029 60.755 3.274 RESID 67 (V): CB 32.426 32.426 33.616 -1.190 RESID 67 (V): H 8.214 8.214 7.453 0.761 RESID 68 (G): N 102.768 102.768 115.787 -13.019 RESID 68 (G): C 173.023 173.023 173.582 -0.559 RESID 68 (G): CA 43.780 43.780 44.626 -0.846 RESID 68 (G): H 6.436 6.436 8.283 -1.847 RESID 69 (G): N 110.061 110.061 110.655 -0.594 RESID 69 (G): C 175.375 175.375 174.166 1.209 RESID 69 (G): CA 43.923 43.923 44.326 -0.403 RESID 69 (G): H 9.004 9.004 7.414 1.590 RESID 70 (S): N 113.592 113.592 118.923 -5.331 RESID 70 (S): HA 3.894 3.894 3.983 -0.089 RESID 70 (S): CA 62.816 62.816 61.861 0.955 RESID 70 (S): H 8.088 8.088 8.310 -0.222 RESID 71 (D): HA 4.404 4.404 4.614 -0.210 RESID 71 (D): C 179.115 179.115 178.216 0.899 RESID 71 (D): CA 57.610 57.610 56.814 0.796 RESID 71 (D): CB 39.325 39.325 40.236 -0.911 RESID 72 (D): N 119.325 119.325 121.022 -1.697 RESID 72 (D): HA 4.346 4.346 4.425 -0.079 RESID 72 (D): C 177.816 177.816 178.428 -0.612 RESID 72 (D): CA 57.213 57.213 56.745 0.468 RESID 72 (D): CB 41.409 41.409 40.658 0.751 RESID 72 (D): H 7.232 7.232 7.756 -0.524 RESID 73 (L): N 121.336 121.336 120.757 0.579 RESID 73 (L): HA 3.773 3.773 3.950 -0.177 RESID 73 (L): C 177.957 177.957 178.199 -0.242 RESID 73 (L): CA 58.354 58.354 57.996 0.358 RESID 73 (L): CB 42.176 42.176 41.994 0.182 RESID 73 (L): H 7.789 7.789 7.583 0.206 RESID 74 (Y): N 116.570 116.570 117.711 -1.141 RESID 74 (Y): HA 3.749 3.749 4.163 -0.414 RESID 74 (Y): C 178.275 178.275 177.534 0.741 RESID 74 (Y): CA 62.698 62.698 61.255 1.443 RESID 74 (Y): CB 37.511 37.511 37.972 -0.461 RESID 74 (Y): H 8.318 8.318 7.467 0.851 RESID 75 (A): N 122.593 122.593 122.568 0.025 RESID 75 (A): HA 4.255 4.255 4.007 0.248 RESID 75 (A): C 180.162 180.162 179.024 1.138 RESID 75 (A): CA 55.603 55.603 55.092 0.511 RESID 75 (A): CB 17.629 17.629 18.216 -0.587 RESID 75 (A): H 8.082 8.082 7.634 0.448 RESID 76 (L): N 116.647 116.647 119.185 -2.538 RESID 76 (L): HA 4.055 4.055 3.796 0.259 RESID 76 (L): C 179.538 179.538 178.838 0.700 RESID 76 (L): CA 57.856 57.856 58.014 -0.158 RESID 76 (L): CB 42.677 42.677 41.515 1.162 RESID 76 (L): H 7.389 7.389 7.753 -0.364 RESID 77 (E): N 121.342 121.342 118.522 2.820 RESID 77 (E): HA 4.597 4.597 3.888 0.709 RESID 77 (E): C 179.674 179.674 178.853 0.821 RESID 77 (E): CA 58.031 58.031 59.617 -1.586 RESID 77 (E): CB 28.117 28.117 29.316 -1.199 RESID 77 (E): H 7.461 7.461 7.883 -0.422 RESID 78 (D): N 123.339 123.339 119.034 4.305 RESID 78 (D): HA 4.451 4.451 4.479 -0.028 RESID 78 (D): C 178.412 178.412 178.301 0.111 RESID 78 (D): CA 57.470 57.470 56.581 0.889 RESID 78 (D): CB 40.544 40.544 40.859 -0.315 RESID 78 (D): H 8.650 8.650 7.676 0.974 RESID 79 (E): N 115.360 115.360 117.628 -2.268 RESID 79 (E): HA 4.332 4.332 4.203 0.129 RESID 79 (E): C 176.861 176.861 178.021 -1.160 RESID 79 (E): CA 56.315 56.315 57.137 -0.822 RESID 79 (E): CB 30.701 30.701 30.215 0.486 RESID 79 (E): H 7.791 7.791 7.742 0.049 RESID 80 (G): N 108.851 108.851 107.297 1.554 RESID 80 (G): C 176.085 176.085 174.198 1.887 RESID 80 (G): CA 46.241 46.241 44.958 1.283 RESID 80 (G): H 8.078 8.078 8.313 -0.235 RESID 81 (K): N 116.858 116.858 119.153 -2.295 RESID 81 (K): HA 4.445 4.445 4.697 -0.252 RESID 81 (K): C 176.789 176.789 175.577 1.212 RESID 81 (K): CA 56.568 56.568 54.920 1.648 RESID 81 (K): CB 36.004 36.004 33.258 2.745 RESID 81 (K): H 8.216 8.216 8.002 0.214 RESID 82 (L): N 122.543 122.543 116.055 6.488 RESID 82 (L): HA 4.041 4.041 4.184 -0.143 RESID 82 (L): C 177.466 177.466 177.595 -0.129 RESID 82 (L): CA 57.497 57.497 57.428 0.069 RESID 82 (L): CB 40.489 40.489 41.854 -1.365 RESID 82 (L): H 7.516 7.516 7.819 -0.303 RESID 83 (D): N 119.643 119.643 120.240 -0.597 RESID 83 (D): HA 4.306 4.306 4.291 0.015 RESID 83 (D): C 178.744 178.744 177.900 0.844 RESID 83 (D): CA 58.738 58.738 56.940 1.798 RESID 83 (D): CB 39.954 39.954 40.217 -0.263 RESID 83 (D): H 8.662 8.662 8.572 0.090 RESID 84 (S): N 113.208 113.208 114.981 -1.773 RESID 84 (S): HA 4.266 4.266 4.181 0.085 RESID 84 (S): C 177.581 177.581 176.630 0.951 RESID 84 (S): CA 61.483 61.483 61.081 0.402 RESID 84 (S): CB 62.667 62.667 62.833 -0.166 RESID 84 (S): H 8.425 8.425 8.565 -0.140 RESID 85 (L): N 126.393 126.393 123.042 3.351 RESID 85 (L): HA 4.355 4.355 4.240 0.115 RESID 85 (L): C 178.692 178.692 178.017 0.675 RESID 85 (L): CA 58.409 58.409 57.769 0.640 RESID 85 (L): CB 41.515 41.515 42.260 -0.745 RESID 85 (L): H 7.577 7.577 7.419 0.158 RESID 86 (L): N 117.833 117.833 113.795 4.038 RESID 86 (L): HA 3.883 3.883 4.242 -0.359 RESID 86 (L): C 177.470 177.470 178.153 -0.683 RESID 86 (L): CA 57.781 57.781 56.933 0.848 RESID 86 (L): CB 41.802 41.802 41.400 0.402 RESID 86 (L): H 8.406 8.406 8.292 0.114 RESID 87 (K): N 113.997 113.997 117.024 -3.027 RESID 87 (K): HA 4.389 4.389 4.244 0.145 RESID 87 (K): C 178.282 178.282 177.262 1.020 RESID 87 (K): CA 58.334 58.334 58.227 0.107 RESID 87 (K): CB 33.913 33.913 34.237 -0.324 RESID 87 (K): H 7.548 7.548 8.178 -0.630 RESID 88 (T): N 106.050 106.050 106.598 -0.548 RESID 88 (T): HA 4.545 4.545 4.473 0.072 RESID 88 (T): C 176.566 176.566 174.550 2.016 RESID 88 (T): CA 62.396 62.396 62.455 -0.059 RESID 88 (T): CB 72.438 72.438 72.749 -0.311 RESID 88 (T): H 8.178 8.178 7.973 0.205 RESID 89 (G): N 112.811 112.811 112.511 0.300 RESID 89 (G): C 171.985 171.985 172.507 -0.522 RESID 89 (G): CA 46.816 46.816 45.066 1.750 RESID 89 (G): H 9.153 9.153 8.225 0.928 RESID 90 (K): N 117.650 117.650 124.993 -7.343 RESID 90 (K): HA 4.510 4.510 4.740 -0.230 RESID 90 (K): C 174.330 174.330 175.119 -0.789 RESID 90 (K): CA 54.609 54.609 54.788 -0.179 RESID 90 (K): CB 35.701 35.701 35.134 0.567 RESID 90 (K): H 7.940 7.940 8.347 -0.407 RESID 91 (L): N 123.149 123.149 122.009 1.140 RESID 91 (L): HA 4.469 4.469 4.466 0.003 RESID 91 (L): C 175.848 175.848 177.597 -1.749 RESID 91 (L): CA 54.600 54.600 55.804 -1.204 RESID 91 (L): CB 43.011 43.011 42.304 0.707 RESID 91 (L): H 8.501 8.501 8.435 0.066 N HA C CA CB H RESID 4 (S): 0.744 0.009 -0.751 0.006 0.116 -0.293 RESID 5 (M): -0.166 0.228 -0.979 0.237 1.207 0.656 RESID 6 (V): 0.861 -0.056 -0.316 -0.486 -0.170 -0.172 RESID 7 (D): 1.506 -0.265 0.980 1.824 -2.308 0.095 RESID 8 (V): 1.084 0.180 -1.083 0.075 1.097 0.080 RESID 9 (I): 2.231 0.457 0.259 -0.912 -1.270 0.205 RESID 10 (I): 1.465 0.037 -0.836 0.077 -1.155 -0.281 RESID 11 (Y): 0.694 0.818 2.455 -0.401 2.176 0.650 RESID 12 (T): -1.768 1.266 0.383 -1.418 2.536 1.554 RESID 13 (R): -7.186 0.401 -1.722 -2.369 1.185 0.189 RESID 14 (P): ----- -0.205 0.973 -5.022 0.075 ----- RESID 15 (G): -2.881 ----- -0.290 0.779 ----- 0.006 RESID 16 (C): 1.926 0.692 2.653 -4.886 4.232 -1.375 RESID 17 (P): ----- -0.020 1.842 1.994 -0.005 ----- RESID 18 (Y): 3.921 -0.182 3.341 3.472 1.902 -0.538 RESID 19 (C): 8.608 -0.818 1.842 7.938 2.205 0.163 RESID 20 (A): -4.190 -0.109 1.547 1.264 -0.648 -1.359 RESID 21 (R): 1.074 0.152 ----- -1.367 0.794 -0.470 RESID 22 (A): 2.209 0.145 -1.119 1.029 0.970 -0.603 RESID 23 (K): -2.405 -0.287 -0.725 2.483 -0.037 0.499 RESID 24 (A): -2.051 0.112 0.807 -0.173 -0.236 -0.229 RESID 25 (L): -0.529 0.178 -0.765 -0.114 -1.218 -0.230 RESID 26 (L): -1.450 -0.048 -0.106 0.362 -0.491 -0.224 RESID 27 (A): 0.613 0.045 1.932 0.710 -0.459 0.364 RESID 28 (R): 1.145 -0.007 1.167 0.960 -0.207 0.501 RESID 29 (K): -0.879 -0.206 0.545 -0.895 -0.806 -0.092 RESID 30 (G): -0.270 ----- -0.909 -0.398 ----- 0.502 RESID 31 (A): 0.846 0.170 0.545 -0.485 -0.476 0.200 RESID 32 (E): 4.551 -0.147 0.621 -0.072 -2.266 -0.311 RESID 33 (F): 2.101 0.083 -0.266 -1.168 0.219 0.155 RESID 34 (N): 0.544 0.029 -0.777 -0.058 -1.730 0.447 RESID 35 (E): 2.256 0.166 -0.803 -0.995 0.575 0.103 RESID 36 (I): 5.505 0.018 -0.230 -0.070 0.119 1.131 RESID 37 (D): -3.393 0.431 1.626 -2.275 -0.803 -0.155 RESID 38 (A): 5.274 0.115 -1.674 0.739 -0.502 1.143 RESID 39 (S): 0.173 0.257 2.379 -0.041 2.117 -0.468 RESID 40 (A): 3.467 -0.415 1.267 2.008 0.231 -0.816 RESID 41 (T): -5.233 0.475 0.979 -2.347 1.148 -0.517 RESID 42 (P): ----- -0.165 1.571 0.495 -0.265 ----- RESID 43 (E): -1.758 -0.019 1.745 1.699 -0.630 0.709 RESID 44 (L): 4.001 -0.277 0.034 1.627 0.485 0.275 RESID 45 (R): 1.930 0.105 0.849 0.728 -0.032 -0.048 RESID 46 (A): 2.423 -0.325 1.088 1.526 -0.728 0.447 RESID 47 (E): 1.121 -0.138 -0.260 0.816 -0.041 -0.134 RESID 48 (M): 2.598 -1.865 2.164 1.840 -0.041 0.479 RESID 49 (Q): 2.211 0.247 1.317 0.335 0.248 0.215 RESID 50 (E): 2.569 -0.141 1.202 0.302 0.093 0.590 RESID 51 (R): -1.208 -0.397 -0.838 2.002 0.825 -0.106 RESID 52 (S): -4.203 -0.423 -1.996 -2.279 3.294 0.012 RESID 53 (G): 3.704 ----- -1.532 -0.354 ----- -0.083 RESID 54 (R): -2.706 0.471 -1.574 -1.901 4.613 0.308 RESID 55 (N): -0.224 0.356 -0.063 -1.939 2.523 0.342 RESID 56 (T): -5.234 0.429 -1.553 -4.989 1.484 -1.125 RESID 57 (F): 2.588 -0.343 1.434 2.133 5.168 1.689 RESID 58 (P): ----- 0.953 0.899 0.438 3.551 ----- RESID 59 (Q): -7.527 0.213 -0.012 0.094 2.021 -0.346 RESID 60 (I): -3.888 0.635 -0.347 1.282 3.208 0.923 RESID 61 (F): 1.714 0.411 0.159 -0.144 -2.372 0.309 RESID 62 (I): 0.555 -0.139 -1.021 0.328 -0.626 0.995 RESID 63 (G): -2.512 ----- 0.927 0.372 ----- 0.662 RESID 64 (S): 2.476 -0.240 -0.136 1.296 -0.304 0.773 RESID 65 (V): 2.218 -0.330 1.042 1.253 -2.119 0.554 RESID 66 (H): -23.391 0.330 ----- -0.283 0.355 0.377 RESID 67 (V): 1.667 -0.841 1.031 3.274 -1.190 0.761 RESID 68 (G): -13.019 ----- -0.559 -0.846 ----- -1.847 RESID 69 (G): -0.594 ----- 1.209 -0.403 ----- 1.590 RESID 70 (S): -5.331 -0.089 ----- 0.955 ----- -0.222 RESID 71 (D): ----- -0.210 0.899 0.796 -0.911 ----- RESID 72 (D): -1.697 -0.079 -0.612 0.468 0.751 -0.524 RESID 73 (L): 0.579 -0.177 -0.242 0.358 0.182 0.206 RESID 74 (Y): -1.141 -0.414 0.741 1.443 -0.461 0.851 RESID 75 (A): 0.025 0.248 1.138 0.511 -0.587 0.448 RESID 76 (L): -2.538 0.259 0.700 -0.158 1.162 -0.364 RESID 77 (E): 2.820 0.709 0.821 -1.586 -1.199 -0.422 RESID 78 (D): 4.305 -0.028 0.111 0.889 -0.315 0.974 RESID 79 (E): -2.268 0.129 -1.160 -0.822 0.486 0.049 RESID 80 (G): 1.554 ----- 1.887 1.283 ----- -0.235 RESID 81 (K): -2.295 -0.252 1.212 1.648 2.745 0.214 RESID 82 (L): 6.488 -0.143 -0.129 0.069 -1.365 -0.303 RESID 83 (D): -0.597 0.015 0.844 1.798 -0.263 0.090 RESID 84 (S): -1.773 0.085 0.951 0.402 -0.166 -0.140 RESID 85 (L): 3.351 0.115 0.675 0.640 -0.745 0.158 RESID 86 (L): 4.038 -0.359 -0.683 0.848 0.402 0.114 RESID 87 (K): -3.027 0.145 1.020 0.107 -0.324 -0.630 RESID 88 (T): -0.548 0.072 2.016 -0.059 -0.311 0.205 RESID 89 (G): 0.300 ----- -0.522 1.750 ----- 0.928 RESID 90 (K): -7.343 -0.230 -0.789 -0.179 0.567 -0.407 RESID 91 (L): 1.140 0.003 -1.749 -1.204 0.707 0.066 DATA CS_STAT_INFO N RMS: 4.235 ppm Count: 84 Average Difference: 0.181 +/- 4.257 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 97 Average Difference: -0.079 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 1.209 ppm Count: 86 Average Difference: -0.339 +/- 1.167 ppm DATA CS_STAT_INFO CA RMS: 1.745 ppm Count: 89 Average Difference: -0.222 +/- 1.741 ppm DATA CS_STAT_INFO CB RMS: 1.571 ppm Count: 79 Average Difference: -0.354 +/- 1.540 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 84 Average Difference: -0.129 +/- 0.630 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.312 110.312 109.347 0.965 RESID 3 (G): C 174.169 174.169 174.502 -0.333 RESID 3 (G): CA 45.475 45.475 45.147 0.328 RESID 3 (G): H 8.679 8.679 8.219 0.460 RESID 4 (S): N 115.617 115.617 117.189 -1.572 RESID 4 (S): HA 4.499 4.499 4.564 -0.065 RESID 4 (S): C 174.408 174.408 175.412 -1.004 RESID 4 (S): CA 58.541 58.541 58.483 0.058 RESID 4 (S): CB 63.920 63.920 63.608 0.312 RESID 4 (S): H 8.237 8.237 8.450 -0.213 RESID 5 (M): N 121.390 121.390 121.079 0.311 RESID 5 (M): HA 4.702 4.702 4.468 0.234 RESID 5 (M): C 176.122 176.122 175.835 0.287 RESID 5 (M): CA 55.600 55.600 55.083 0.517 RESID 5 (M): CB 34.357 34.357 33.500 0.857 RESID 5 (M): H 8.309 8.309 7.498 0.811 RESID 6 (V): N 117.990 117.990 115.393 2.597 RESID 6 (V): HA 4.201 4.201 4.313 -0.112 RESID 6 (V): C 174.450 174.450 175.063 -0.613 RESID 6 (V): CA 61.418 61.418 61.099 0.320 RESID 6 (V): CB 32.585 32.585 33.173 -0.588 RESID 6 (V): H 8.175 8.175 7.882 0.293 RESID 7 (D): N 121.785 121.785 121.297 0.488 RESID 7 (D): HA 4.568 4.568 4.892 -0.324 RESID 7 (D): C 175.866 175.866 175.357 0.509 RESID 7 (D): CA 55.168 55.168 53.856 1.312 RESID 7 (D): CB 41.599 41.599 42.535 -0.936 RESID 7 (D): H 8.332 8.332 8.214 0.118 RESID 8 (V): N 124.023 124.023 122.615 1.408 RESID 8 (V): HA 4.998 4.998 4.658 0.340 RESID 8 (V): C 174.859 174.859 175.662 -0.803 RESID 8 (V): CA 61.461 61.461 61.685 -0.224 RESID 8 (V): CB 33.321 33.321 33.140 0.181 RESID 8 (V): H 8.658 8.658 8.012 0.646 RESID 9 (I): N 129.744 129.744 125.191 4.553 RESID 9 (I): HA 5.011 5.011 4.558 0.453 RESID 9 (I): C 174.323 174.323 173.994 0.329 RESID 9 (I): CA 59.697 59.697 60.463 -0.766 RESID 9 (I): CB 41.279 41.279 42.881 -1.602 RESID 9 (I): H 9.306 9.306 8.730 0.576 RESID 10 (I): N 123.657 123.657 120.925 2.732 RESID 10 (I): HA 5.399 5.399 5.300 0.099 RESID 10 (I): C 173.066 173.066 173.843 -0.777 RESID 10 (I): CA 58.489 58.489 58.957 -0.468 RESID 10 (I): CB 41.797 41.797 42.869 -1.072 RESID 10 (I): H 8.734 8.734 8.844 -0.110 RESID 11 (Y): N 128.973 128.973 127.578 1.395 RESID 11 (Y): HA 5.687 5.687 4.763 0.924 RESID 11 (Y): C 176.756 176.756 174.828 1.928 RESID 11 (Y): CA 57.408 57.408 57.935 -0.527 RESID 11 (Y): CB 40.284 40.284 38.383 1.901 RESID 11 (Y): H 9.292 9.292 8.968 0.324 RESID 12 (T): N 112.725 112.725 116.127 -3.402 RESID 12 (T): HA 5.732 5.732 4.734 0.998 RESID 12 (T): C 172.866 172.866 173.415 -0.549 RESID 12 (T): CA 59.671 59.671 60.658 -0.987 RESID 12 (T): CB 72.735 72.735 72.296 0.439 RESID 12 (T): H 9.253 9.253 7.720 1.533 RESID 13 (R): N 116.857 116.857 120.738 -3.881 RESID 13 (R): HA 4.785 4.785 4.525 0.260 RESID 13 (R): C 173.407 173.407 175.261 -1.854 RESID 13 (R): CA 53.254 53.254 53.756 -0.502 RESID 13 (R): CB 31.597 31.597 29.709 1.888 RESID 13 (R): H 8.695 8.695 8.536 0.159 RESID 14 (P): HA 4.161 4.161 4.268 -0.107 RESID 14 (P): C 177.642 177.642 177.249 0.393 RESID 14 (P): CA 57.978 57.978 62.833 -4.855 RESID 14 (P): CB 30.197 30.197 30.084 0.113 RESID 15 (G): N 108.958 108.958 112.531 -3.573 RESID 15 (G): C 173.520 173.520 173.604 -0.084 RESID 15 (G): CA 46.033 46.033 45.029 1.004 RESID 15 (G): H 8.534 8.534 8.611 -0.077 RESID 16 (C): N 122.701 122.701 121.389 1.312 RESID 16 (C): HA 5.035 5.035 4.485 0.550 RESID 16 (C): C 175.994 175.994 173.433 2.561 RESID 16 (C): CA 55.218 55.218 58.916 -3.698 RESID 16 (C): CB 31.714 31.714 27.546 4.168 RESID 16 (C): H 7.476 7.476 8.294 -0.818 RESID 17 (P): HA 4.340 4.340 4.501 -0.161 RESID 17 (P): C 178.531 178.531 175.643 2.888 RESID 17 (P): CA 64.531 64.531 62.714 1.817 RESID 17 (P): CB 32.140 32.140 32.399 -0.259 RESID 18 (Y): N 121.799 121.799 119.359 2.440 RESID 18 (Y): HA 4.422 4.422 4.816 -0.394 RESID 18 (Y): C 178.508 178.508 176.782 1.726 RESID 18 (Y): CA 61.076 61.076 56.143 4.933 RESID 18 (Y): CB 38.433 38.433 37.708 0.725 RESID 18 (Y): H 8.148 8.148 8.581 -0.433 RESID 19 (C): N 122.966 122.966 119.382 3.584 RESID 19 (C): HA 4.002 4.002 4.742 -0.740 RESID 19 (C): C 177.642 177.642 174.814 2.828 RESID 19 (C): CA 64.471 64.471 55.564 8.907 RESID 19 (C): CB 31.017 31.017 26.011 5.006 RESID 19 (C): H 7.833 7.833 8.286 -0.453 RESID 20 (A): N 121.738 121.738 125.516 -3.778 RESID 20 (A): HA 4.150 4.150 4.177 -0.027 RESID 20 (A): C 180.531 180.531 179.127 1.404 RESID 20 (A): CA 55.584 55.584 54.524 1.060 RESID 20 (A): CB 18.029 18.029 19.305 -1.276 RESID 20 (A): H 7.080 7.080 7.617 -0.537 RESID 21 (R): N 119.812 119.812 118.982 0.830 RESID 21 (R): HA 4.242 4.242 4.117 0.125 RESID 21 (R): CA 57.925 57.925 58.436 -0.511 RESID 21 (R): CB 29.868 29.868 29.064 0.804 RESID 21 (R): H 8.039 8.039 8.551 -0.512 RESID 22 (A): N 124.459 124.459 122.280 2.179 RESID 22 (A): HA 4.140 4.140 3.907 0.233 RESID 22 (A): C 178.267 178.267 179.537 -1.270 RESID 22 (A): CA 55.671 55.671 54.974 0.697 RESID 22 (A): CB 19.225 19.225 17.904 1.321 RESID 22 (A): H 7.768 7.768 8.439 -0.671 RESID 23 (K): N 116.014 116.014 117.774 -1.760 RESID 23 (K): HA 3.301 3.301 3.627 -0.326 RESID 23 (K): C 177.995 177.995 178.658 -0.663 RESID 23 (K): CA 60.722 60.722 57.531 3.191 RESID 23 (K): CB 31.650 31.650 31.356 0.294 RESID 23 (K): H 7.984 7.984 7.480 0.504 RESID 24 (A): N 120.042 120.042 122.175 -2.133 RESID 24 (A): HA 4.210 4.210 4.110 0.100 RESID 24 (A): C 180.610 180.610 179.786 0.824 RESID 24 (A): CA 54.865 54.865 55.000 -0.135 RESID 24 (A): CB 17.936 17.936 18.197 -0.261 RESID 24 (A): H 8.040 8.040 7.876 0.164 RESID 25 (L): N 119.514 119.514 118.828 0.686 RESID 25 (L): HA 4.152 4.152 4.193 -0.041 RESID 25 (L): C 177.834 177.834 178.293 -0.459 RESID 25 (L): CA 57.688 57.688 57.188 0.500 RESID 25 (L): CB 40.735 40.735 42.275 -1.540 RESID 25 (L): H 7.150 7.150 7.339 -0.189 RESID 26 (L): N 117.253 117.253 119.901 -2.648 RESID 26 (L): HA 3.753 3.753 3.795 -0.042 RESID 26 (L): C 178.553 178.553 178.911 -0.358 RESID 26 (L): CA 58.475 58.475 58.418 0.057 RESID 26 (L): CB 41.064 41.064 41.498 -0.434 RESID 26 (L): H 7.576 7.576 7.482 0.094 RESID 27 (A): N 119.606 119.606 118.961 0.645 RESID 27 (A): HA 4.341 4.341 4.269 0.072 RESID 27 (A): C 182.219 182.219 179.449 2.770 RESID 27 (A): CA 55.326 55.326 54.667 0.659 RESID 27 (A): CB 18.108 18.108 18.774 -0.666 RESID 27 (A): H 8.629 8.629 8.405 0.224 RESID 28 (R): N 121.081 121.081 118.263 2.818 RESID 28 (R): HA 4.165 4.165 4.160 0.005 RESID 28 (R): C 178.659 178.659 177.965 0.694 RESID 28 (R): CA 59.181 59.181 58.152 1.029 RESID 28 (R): CB 29.920 29.920 30.206 -0.286 RESID 28 (R): H 7.992 7.992 7.573 0.419 RESID 29 (K): N 115.790 115.790 116.087 -0.297 RESID 29 (K): HA 4.234 4.234 4.396 -0.162 RESID 29 (K): C 176.666 176.666 176.703 -0.037 RESID 29 (K): CA 54.945 54.945 56.297 -1.353 RESID 29 (K): CB 31.441 31.441 32.857 -1.416 RESID 29 (K): H 7.663 7.663 7.797 -0.134 RESID 30 (G): N 107.767 107.767 107.484 0.283 RESID 30 (G): C 174.014 174.014 174.652 -0.638 RESID 30 (G): CA 45.405 45.405 45.172 0.233 RESID 30 (G): H 7.930 7.930 7.572 0.358 RESID 31 (A): N 122.192 122.192 122.413 -0.221 RESID 31 (A): HA 4.503 4.503 4.295 0.208 RESID 31 (A): C 176.691 176.691 176.243 0.448 RESID 31 (A): CA 51.631 51.631 51.811 -0.180 RESID 31 (A): CB 19.938 19.938 19.752 0.186 RESID 31 (A): H 7.844 7.844 7.457 0.387 RESID 32 (E): N 123.903 123.903 122.115 1.788 RESID 32 (E): HA 4.235 4.235 4.364 -0.129 RESID 32 (E): C 176.080 176.080 175.299 0.781 RESID 32 (E): CA 55.735 55.735 55.131 0.604 RESID 32 (E): CB 29.777 29.777 30.543 -0.765 RESID 32 (E): H 8.337 8.337 8.533 -0.196 RESID 33 (F): N 116.634 116.634 122.263 -5.629 RESID 33 (F): HA 5.232 5.232 5.252 -0.020 RESID 33 (F): C 173.397 173.397 173.996 -0.599 RESID 33 (F): CA 55.221 55.221 55.759 -0.538 RESID 33 (F): CB 41.508 41.508 41.193 0.315 RESID 33 (F): H 7.640 7.640 7.353 0.287 RESID 34 (N): N 120.133 120.133 118.635 1.498 RESID 34 (N): HA 4.971 4.971 4.878 0.093 RESID 34 (N): C 173.199 173.199 174.121 -0.922 RESID 34 (N): CA 52.180 52.180 52.596 -0.416 RESID 34 (N): CB 39.840 39.840 40.899 -1.059 RESID 34 (N): H 8.921 8.921 8.489 0.432 RESID 35 (E): N 126.204 126.204 124.153 2.051 RESID 35 (E): HA 5.178 5.178 4.766 0.412 RESID 35 (E): C 175.185 175.185 175.916 -0.731 RESID 35 (E): CA 54.551 54.551 56.443 -1.892 RESID 35 (E): CB 31.437 31.437 31.224 0.213 RESID 35 (E): H 8.758 8.758 8.692 0.066 RESID 36 (I): N 130.012 130.012 121.169 8.843 RESID 36 (I): HA 4.161 4.161 4.178 -0.017 RESID 36 (I): C 174.987 174.987 174.498 0.489 RESID 36 (I): CA 60.183 60.183 59.632 0.551 RESID 36 (I): CB 40.273 40.273 39.709 0.564 RESID 36 (I): H 9.080 9.080 8.020 1.060 RESID 37 (D): N 125.921 125.921 126.336 -0.415 RESID 37 (D): HA 5.002 5.002 4.513 0.489 RESID 37 (D): C 176.847 176.847 175.273 1.574 RESID 37 (D): CA 52.878 52.878 54.748 -1.870 RESID 37 (D): CB 39.290 39.290 40.073 -0.783 RESID 37 (D): H 8.515 8.515 8.478 0.037 RESID 38 (A): N 130.525 130.525 126.857 3.668 RESID 38 (A): HA 4.658 4.658 4.463 0.195 RESID 38 (A): C 175.507 175.507 177.481 -1.974 RESID 38 (A): CA 51.920 51.920 51.635 0.285 RESID 38 (A): CB 20.612 20.612 20.595 0.017 RESID 38 (A): H 8.845 8.845 7.694 1.151 RESID 39 (S): N 111.653 111.653 112.469 -0.816 RESID 39 (S): HA 4.425 4.425 4.201 0.224 RESID 39 (S): C 176.988 176.988 174.504 2.484 RESID 39 (S): CA 59.504 59.504 59.600 -0.096 RESID 39 (S): CB 64.768 64.768 62.447 2.321 RESID 39 (S): H 8.727 8.727 8.850 -0.123 RESID 40 (A): N 124.164 124.164 121.370 2.794 RESID 40 (A): HA 4.229 4.229 4.485 -0.256 RESID 40 (A): C 178.039 178.039 177.052 0.987 RESID 40 (A): CA 54.847 54.847 52.900 1.947 RESID 40 (A): CB 20.378 20.378 20.048 0.330 RESID 40 (A): H 7.543 7.543 8.410 -0.867 RESID 41 (T): N 106.060 106.060 113.289 -7.229 RESID 41 (T): HA 5.006 5.006 4.819 0.187 RESID 41 (T): C 173.200 173.200 172.889 0.311 RESID 41 (T): CA 57.856 57.856 58.995 -1.139 RESID 41 (T): CB 70.541 70.541 70.422 0.119 RESID 41 (T): H 7.162 7.162 7.584 -0.422 RESID 42 (P): HA 4.325 4.325 4.514 -0.189 RESID 42 (P): C 179.534 179.534 178.292 1.242 RESID 42 (P): CA 64.807 64.807 64.516 0.291 RESID 42 (P): CB 31.741 31.741 32.078 -0.337 RESID 43 (E): N 118.723 118.723 119.259 -0.536 RESID 43 (E): HA 4.108 4.108 4.150 -0.042 RESID 43 (E): C 179.692 179.692 178.761 0.931 RESID 43 (E): CA 60.721 60.721 58.905 1.816 RESID 43 (E): CB 28.551 28.551 29.571 -1.020 RESID 43 (E): H 9.124 9.124 8.166 0.958 RESID 44 (L): N 121.970 121.970 119.647 2.323 RESID 44 (L): HA 4.340 4.340 4.460 -0.120 RESID 44 (L): C 178.924 178.924 178.500 0.424 RESID 44 (L): CA 57.472 57.472 56.991 0.481 RESID 44 (L): CB 42.432 42.432 42.326 0.106 RESID 44 (L): H 7.838 7.838 7.472 0.366 RESID 45 (R): N 122.130 122.130 119.819 2.311 RESID 45 (R): HA 4.093 4.093 3.907 0.186 RESID 45 (R): C 178.955 178.955 178.263 0.692 RESID 45 (R): CA 60.124 60.124 59.586 0.538 RESID 45 (R): CB 30.147 30.147 30.118 0.029 RESID 45 (R): H 7.762 7.762 8.300 -0.538 RESID 46 (A): N 121.165 121.165 120.380 0.785 RESID 46 (A): HA 4.136 4.136 4.148 -0.012 RESID 46 (A): C 179.912 179.912 179.606 0.306 RESID 46 (A): CA 54.945 54.945 54.906 0.039 RESID 46 (A): CB 17.712 17.712 18.091 -0.379 RESID 46 (A): H 8.160 8.160 7.776 0.384 RESID 47 (E): N 120.906 120.906 119.277 1.629 RESID 47 (E): HA 4.053 4.053 4.177 -0.124 RESID 47 (E): C 178.039 178.039 178.608 -0.569 RESID 47 (E): CA 59.500 59.500 58.546 0.954 RESID 47 (E): CB 29.811 29.811 29.480 0.331 RESID 47 (E): H 7.918 7.918 7.757 0.161 RESID 48 (M): N 118.645 118.645 118.859 -0.214 RESID 48 (M): HA 2.897 2.897 4.175 -1.278 RESID 48 (M): C 180.282 180.282 177.926 2.356 RESID 48 (M): CA 59.540 59.540 58.001 1.539 RESID 48 (M): CB 33.502 33.502 32.740 0.762 RESID 48 (M): H 8.047 8.047 8.136 -0.089 RESID 49 (Q): N 122.104 122.104 119.842 2.262 RESID 49 (Q): HA 4.339 4.339 4.074 0.265 RESID 49 (Q): C 178.780 178.780 177.527 1.253 RESID 49 (Q): CA 58.744 58.744 58.409 0.335 RESID 49 (Q): CB 28.238 28.238 28.015 0.224 RESID 49 (Q): H 8.237 8.237 8.038 0.199 RESID 50 (E): N 121.947 121.947 119.000 2.947 RESID 50 (E): HA 3.969 3.969 4.120 -0.151 RESID 50 (E): C 178.863 178.863 177.660 1.203 RESID 50 (E): CA 59.131 59.131 58.307 0.824 RESID 50 (E): CB 29.719 29.719 29.641 0.078 RESID 50 (E): H 8.659 8.659 7.692 0.967 RESID 51 (R): N 115.832 115.832 117.175 -1.343 RESID 51 (R): HA 4.060 4.060 4.391 -0.331 RESID 51 (R): C 177.748 177.748 177.166 0.582 RESID 51 (R): CA 58.480 58.480 55.637 2.843 RESID 51 (R): CB 31.158 31.158 30.269 0.889 RESID 51 (R): H 8.231 8.231 7.447 0.784 RESID 52 (S): N 109.790 109.790 114.714 -4.924 RESID 52 (S): HA 3.759 3.759 4.128 -0.369 RESID 52 (S): C 174.149 174.149 174.924 -0.775 RESID 52 (S): CA 58.883 58.883 60.424 -1.541 RESID 52 (S): CB 66.744 66.744 63.232 3.512 RESID 52 (S): H 8.032 8.032 7.990 0.042 RESID 53 (G): N 112.524 112.524 112.904 -0.380 RESID 53 (G): C 173.690 173.690 174.838 -1.148 RESID 53 (G): CA 46.093 46.093 45.706 0.387 RESID 53 (G): H 8.239 8.239 8.442 -0.203 RESID 54 (R): N 119.453 119.453 119.796 -0.343 RESID 54 (R): HA 4.653 4.653 4.463 0.190 RESID 54 (R): C 174.144 174.144 175.478 -1.334 RESID 54 (R): CA 54.660 54.660 55.308 -0.648 RESID 54 (R): CB 35.255 35.255 31.354 3.901 RESID 54 (R): H 8.309 8.309 8.187 0.122 RESID 55 (N): N 112.521 112.521 114.464 -1.943 RESID 55 (N): HA 4.693 4.693 4.468 0.226 RESID 55 (N): C 175.197 175.197 174.657 0.540 RESID 55 (N): CA 51.681 51.681 53.732 -2.051 RESID 55 (N): CB 39.468 39.468 37.719 1.749 RESID 55 (N): H 8.154 8.154 8.493 -0.339 RESID 56 (T): N 107.919 107.919 110.485 -2.566 RESID 56 (T): HA 4.356 4.356 4.286 0.070 RESID 56 (T): C 172.477 172.477 173.601 -1.124 RESID 56 (T): CA 59.438 59.438 62.891 -3.453 RESID 56 (T): CB 70.636 70.636 69.600 1.036 RESID 56 (T): H 6.778 6.778 7.571 -0.793 RESID 57 (F): N 117.789 117.789 118.740 -0.951 RESID 57 (F): HA 4.725 4.725 4.965 -0.240 RESID 57 (F): C 174.241 174.241 173.434 0.807 RESID 57 (F): CA 55.088 55.088 53.050 2.038 RESID 57 (F): CB 43.506 43.506 38.282 5.224 RESID 57 (F): H 8.469 8.469 6.758 1.711 RESID 58 (P): HA 5.613 5.613 4.541 1.072 RESID 58 (P): C 177.062 177.062 175.941 1.121 RESID 58 (P): CA 63.182 63.182 62.709 0.473 RESID 58 (P): CB 36.461 36.461 32.985 3.476 RESID 59 (Q): N 112.113 112.113 117.555 -5.442 RESID 59 (Q): HA 4.820 4.820 4.929 -0.109 RESID 59 (Q): C 175.655 175.655 175.924 -0.269 RESID 59 (Q): CA 55.168 55.168 53.894 1.274 RESID 59 (Q): CB 31.479 31.479 29.342 2.137 RESID 59 (Q): H 8.041 8.041 8.201 -0.160 RESID 60 (I): N 123.134 123.134 124.019 -0.885 RESID 60 (I): HA 4.958 4.958 4.358 0.600 RESID 60 (I): C 174.350 174.350 174.565 -0.215 RESID 60 (I): CA 61.174 61.174 60.133 1.041 RESID 60 (I): CB 40.828 40.828 38.538 2.290 RESID 60 (I): H 8.940 8.940 7.838 1.102 RESID 61 (F): N 128.163 128.163 123.975 4.188 RESID 61 (F): HA 5.393 5.393 4.800 0.593 RESID 61 (F): C 174.659 174.659 174.420 0.239 RESID 61 (F): CA 56.646 56.646 56.916 -0.270 RESID 61 (F): CB 41.735 41.735 43.637 -1.902 RESID 61 (F): H 9.645 9.645 8.930 0.715 RESID 62 (I): N 122.592 122.592 118.016 4.576 RESID 62 (I): HA 4.630 4.630 4.804 -0.174 RESID 62 (I): C 175.360 175.360 175.793 -0.433 RESID 62 (I): CA 61.008 61.008 60.047 0.961 RESID 62 (I): CB 39.569 39.569 40.503 -0.934 RESID 62 (I): H 9.066 9.066 8.228 0.838 RESID 63 (G): N 116.263 116.263 117.696 -1.433 RESID 63 (G): C 175.630 175.630 174.706 0.924 RESID 63 (G): CA 47.253 47.253 46.849 0.404 RESID 63 (G): H 9.307 9.307 8.445 0.862 RESID 64 (S): N 122.053 122.053 118.630 3.423 RESID 64 (S): HA 4.566 4.566 4.809 -0.243 RESID 64 (S): C 173.891 173.891 173.950 -0.059 RESID 64 (S): CA 59.071 59.071 57.977 1.094 RESID 64 (S): CB 63.895 63.895 63.546 0.349 RESID 64 (S): H 9.236 9.236 8.523 0.713 RESID 65 (V): N 124.553 124.553 122.298 2.255 RESID 65 (V): HA 4.077 4.077 4.409 -0.332 RESID 65 (V): C 175.294 175.294 174.321 0.973 RESID 65 (V): CA 62.735 62.735 61.014 1.721 RESID 65 (V): CB 33.078 33.078 34.554 -1.476 RESID 65 (V): H 8.494 8.494 8.035 0.459 RESID 66 (H): N 102.561 102.561 124.249 -21.688 RESID 66 (H): HA 4.362 4.362 4.386 -0.024 RESID 66 (H): CA 54.613 54.613 55.519 -0.906 RESID 66 (H): CB 30.941 30.941 31.423 -0.482 RESID 66 (H): H 8.966 8.966 8.583 0.383 RESID 67 (V): N 130.151 130.151 123.985 6.166 RESID 67 (V): HA 3.430 3.430 4.298 -0.868 RESID 67 (V): C 174.677 174.677 175.450 -0.773 RESID 67 (V): CA 64.029 64.029 60.885 3.144 RESID 67 (V): CB 32.426 32.426 35.459 -3.033 RESID 67 (V): H 8.214 8.214 7.243 0.971 RESID 68 (G): N 102.768 102.768 113.685 -10.917 RESID 68 (G): C 173.023 173.023 173.933 -0.910 RESID 68 (G): CA 43.780 43.780 46.994 -3.214 RESID 68 (G): H 6.436 6.436 8.883 -2.447 RESID 69 (G): N 110.061 110.061 105.155 4.906 RESID 69 (G): C 175.375 175.375 174.119 1.256 RESID 69 (G): CA 43.923 43.923 44.447 -0.524 RESID 69 (G): H 9.004 9.004 7.086 1.918 RESID 70 (S): N 113.592 113.592 117.668 -4.076 RESID 70 (S): HA 3.894 3.894 3.803 0.091 RESID 70 (S): CA 62.816 62.816 62.776 0.040 RESID 70 (S): H 8.088 8.088 8.477 -0.389 RESID 71 (D): HA 4.404 4.404 4.305 0.099 RESID 71 (D): C 179.115 179.115 177.855 1.260 RESID 71 (D): CA 57.610 57.610 57.184 0.426 RESID 71 (D): CB 39.325 39.325 40.314 -0.989 RESID 72 (D): N 119.325 119.325 120.426 -1.101 RESID 72 (D): HA 4.346 4.346 4.467 -0.121 RESID 72 (D): C 177.816 177.816 178.514 -0.698 RESID 72 (D): CA 57.213 57.213 56.972 0.241 RESID 72 (D): CB 41.409 41.409 40.861 0.548 RESID 72 (D): H 7.232 7.232 7.440 -0.208 RESID 73 (L): N 121.336 121.336 121.706 -0.370 RESID 73 (L): HA 3.773 3.773 3.821 -0.048 RESID 73 (L): C 177.957 177.957 178.125 -0.168 RESID 73 (L): CA 58.354 58.354 58.044 0.310 RESID 73 (L): CB 42.176 42.176 41.925 0.251 RESID 73 (L): H 7.789 7.789 8.377 -0.588 RESID 74 (Y): N 116.570 116.570 117.786 -1.216 RESID 74 (Y): HA 3.749 3.749 4.124 -0.375 RESID 74 (Y): C 178.275 178.275 177.454 0.821 RESID 74 (Y): CA 62.698 62.698 60.627 2.071 RESID 74 (Y): CB 37.511 37.511 37.974 -0.463 RESID 74 (Y): H 8.318 8.318 8.240 0.078 RESID 75 (A): N 122.593 122.593 122.438 0.155 RESID 75 (A): HA 4.255 4.255 3.959 0.296 RESID 75 (A): C 180.162 180.162 179.308 0.854 RESID 75 (A): CA 55.603 55.603 55.204 0.399 RESID 75 (A): CB 17.629 17.629 18.179 -0.550 RESID 75 (A): H 8.082 8.082 7.546 0.536 RESID 76 (L): N 116.647 116.647 118.188 -1.541 RESID 76 (L): HA 4.055 4.055 3.920 0.135 RESID 76 (L): C 179.538 179.538 179.198 0.340 RESID 76 (L): CA 57.856 57.856 57.646 0.210 RESID 76 (L): CB 42.677 42.677 41.402 1.275 RESID 76 (L): H 7.389 7.389 7.953 -0.564 RESID 77 (E): N 121.342 121.342 118.906 2.436 RESID 77 (E): HA 4.597 4.597 4.007 0.590 RESID 77 (E): C 179.674 179.674 178.518 1.156 RESID 77 (E): CA 58.031 58.031 59.280 -1.249 RESID 77 (E): CB 28.117 28.117 29.197 -1.079 RESID 77 (E): H 7.461 7.461 7.880 -0.419 RESID 78 (D): N 123.339 123.339 119.018 4.321 RESID 78 (D): HA 4.451 4.451 4.521 -0.070 RESID 78 (D): C 178.412 178.412 178.162 0.250 RESID 78 (D): CA 57.470 57.470 56.339 1.131 RESID 78 (D): CB 40.544 40.544 40.963 -0.419 RESID 78 (D): H 8.650 8.650 7.578 1.072 RESID 79 (E): N 115.360 115.360 117.462 -2.102 RESID 79 (E): HA 4.332 4.332 4.154 0.178 RESID 79 (E): C 176.861 176.861 178.122 -1.261 RESID 79 (E): CA 56.315 56.315 57.025 -0.710 RESID 79 (E): CB 30.701 30.701 30.180 0.521 RESID 79 (E): H 7.791 7.791 7.876 -0.085 RESID 80 (G): N 108.851 108.851 107.261 1.590 RESID 80 (G): C 176.085 176.085 174.362 1.723 RESID 80 (G): CA 46.241 46.241 45.010 1.232 RESID 80 (G): H 8.078 8.078 8.401 -0.323 RESID 81 (K): N 116.858 116.858 119.555 -2.697 RESID 81 (K): HA 4.445 4.445 4.650 -0.205 RESID 81 (K): C 176.789 176.789 176.856 -0.067 RESID 81 (K): CA 56.568 56.568 55.064 1.504 RESID 81 (K): CB 36.004 36.004 32.861 3.143 RESID 81 (K): H 8.216 8.216 8.205 0.011 RESID 82 (L): N 122.543 122.543 118.546 3.997 RESID 82 (L): HA 4.041 4.041 4.142 -0.101 RESID 82 (L): C 177.466 177.466 177.556 -0.090 RESID 82 (L): CA 57.497 57.497 58.320 -0.823 RESID 82 (L): CB 40.489 40.489 41.162 -0.673 RESID 82 (L): H 7.516 7.516 7.954 -0.438 RESID 83 (D): N 119.643 119.643 118.912 0.731 RESID 83 (D): HA 4.306 4.306 4.222 0.084 RESID 83 (D): C 178.744 178.744 178.290 0.454 RESID 83 (D): CA 58.738 58.738 58.020 0.718 RESID 83 (D): CB 39.954 39.954 40.361 -0.407 RESID 83 (D): H 8.662 8.662 8.506 0.156 RESID 84 (S): N 113.208 113.208 114.500 -1.292 RESID 84 (S): HA 4.266 4.266 4.214 0.052 RESID 84 (S): C 177.581 177.581 176.540 1.041 RESID 84 (S): CA 61.483 61.483 60.835 0.648 RESID 84 (S): CB 62.667 62.667 63.102 -0.435 RESID 84 (S): H 8.425 8.425 8.153 0.272 RESID 85 (L): N 126.393 126.393 123.289 3.104 RESID 85 (L): HA 4.355 4.355 4.232 0.123 RESID 85 (L): C 178.692 178.692 178.768 -0.076 RESID 85 (L): CA 58.409 58.409 58.073 0.336 RESID 85 (L): CB 41.515 41.515 42.191 -0.676 RESID 85 (L): H 7.577 7.577 7.304 0.273 RESID 86 (L): N 117.833 117.833 114.355 3.478 RESID 86 (L): HA 3.883 3.883 4.208 -0.325 RESID 86 (L): C 177.470 177.470 178.614 -1.144 RESID 86 (L): CA 57.781 57.781 57.351 0.430 RESID 86 (L): CB 41.802 41.802 41.143 0.659 RESID 86 (L): H 8.406 8.406 8.258 0.148 RESID 87 (K): N 113.997 113.997 118.084 -4.087 RESID 87 (K): HA 4.389 4.389 4.128 0.261 RESID 87 (K): C 178.282 178.282 177.919 0.363 RESID 87 (K): CA 58.334 58.334 58.931 -0.597 RESID 87 (K): CB 33.913 33.913 32.980 0.933 RESID 87 (K): H 7.548 7.548 8.035 -0.487 RESID 88 (T): N 106.050 106.050 108.552 -2.502 RESID 88 (T): HA 4.545 4.545 4.463 0.082 RESID 88 (T): C 176.566 176.566 172.807 3.759 RESID 88 (T): CA 62.396 62.396 61.998 0.398 RESID 88 (T): CB 72.438 72.438 70.749 1.689 RESID 88 (T): H 8.178 8.178 8.260 -0.082 RESID 89 (G): N 112.811 112.811 110.349 2.462 RESID 89 (G): C 171.985 171.985 172.447 -0.462 RESID 89 (G): CA 46.816 46.816 45.065 1.751 RESID 89 (G): H 9.153 9.153 8.074 1.079 RESID 90 (K): N 117.650 117.650 123.921 -6.271 RESID 90 (K): HA 4.510 4.510 4.721 -0.211 RESID 90 (K): C 174.330 174.330 175.693 -1.363 RESID 90 (K): CA 54.609 54.609 54.273 0.336 RESID 90 (K): CB 35.701 35.701 34.167 1.534 RESID 90 (K): H 7.940 7.940 8.252 -0.312 RESID 91 (L): N 123.149 123.149 123.773 -0.624 RESID 91 (L): HA 4.469 4.469 4.360 0.109 RESID 91 (L): C 175.848 175.848 176.661 -0.813 RESID 91 (L): CA 54.600 54.600 56.206 -1.606 RESID 91 (L): CB 43.011 43.011 42.272 0.739 RESID 91 (L): H 8.501 8.501 8.327 0.174 N HA C CA CB H RESID 4 (S): -1.572 -0.065 -1.004 0.058 0.312 -0.213 RESID 5 (M): 0.311 0.234 0.287 0.517 0.857 0.811 RESID 6 (V): 2.597 -0.112 -0.613 0.320 -0.588 0.293 RESID 7 (D): 0.488 -0.324 0.509 1.312 -0.936 0.118 RESID 8 (V): 1.408 0.340 -0.803 -0.224 0.181 0.646 RESID 9 (I): 4.553 0.453 0.329 -0.766 -1.602 0.576 RESID 10 (I): 2.732 0.099 -0.777 -0.468 -1.072 -0.110 RESID 11 (Y): 1.395 0.924 1.928 -0.527 1.901 0.324 RESID 12 (T): -3.402 0.998 -0.549 -0.987 0.439 1.533 RESID 13 (R): -3.881 0.260 -1.854 -0.502 1.888 0.159 RESID 14 (P): ----- -0.107 0.393 -4.855 0.113 ----- RESID 15 (G): -3.573 ----- -0.084 1.004 ----- -0.077 RESID 16 (C): 1.312 0.550 2.561 -3.698 4.168 -0.818 RESID 17 (P): ----- -0.161 2.888 1.817 -0.259 ----- RESID 18 (Y): 2.440 -0.394 1.726 4.933 0.725 -0.433 RESID 19 (C): 3.584 -0.740 2.828 8.907 5.006 -0.453 RESID 20 (A): -3.778 -0.027 1.404 1.060 -1.276 -0.537 RESID 21 (R): 0.830 0.125 ----- -0.511 0.804 -0.512 RESID 22 (A): 2.179 0.233 -1.270 0.697 1.321 -0.671 RESID 23 (K): -1.760 -0.326 -0.663 3.191 0.294 0.504 RESID 24 (A): -2.133 0.100 0.824 -0.135 -0.261 0.164 RESID 25 (L): 0.686 -0.041 -0.459 0.500 -1.540 -0.189 RESID 26 (L): -2.648 -0.042 -0.358 0.057 -0.434 0.094 RESID 27 (A): 0.645 0.072 2.770 0.659 -0.666 0.224 RESID 28 (R): 2.818 0.005 0.694 1.029 -0.286 0.419 RESID 29 (K): -0.297 -0.162 -0.037 -1.353 -1.416 -0.134 RESID 30 (G): 0.283 ----- -0.638 0.233 ----- 0.358 RESID 31 (A): -0.221 0.208 0.448 -0.180 0.186 0.387 RESID 32 (E): 1.788 -0.129 0.781 0.604 -0.765 -0.196 RESID 33 (F): -5.629 -0.020 -0.599 -0.538 0.315 0.287 RESID 34 (N): 1.498 0.093 -0.922 -0.416 -1.059 0.432 RESID 35 (E): 2.051 0.412 -0.731 -1.892 0.213 0.066 RESID 36 (I): 8.843 -0.017 0.489 0.551 0.564 1.060 RESID 37 (D): -0.415 0.489 1.574 -1.870 -0.783 0.037 RESID 38 (A): 3.668 0.195 -1.974 0.285 0.017 1.151 RESID 39 (S): -0.816 0.224 2.484 -0.096 2.321 -0.123 RESID 40 (A): 2.794 -0.256 0.987 1.947 0.330 -0.867 RESID 41 (T): -7.229 0.187 0.311 -1.139 0.119 -0.422 RESID 42 (P): ----- -0.189 1.242 0.291 -0.337 ----- RESID 43 (E): -0.536 -0.042 0.931 1.816 -1.020 0.958 RESID 44 (L): 2.323 -0.120 0.424 0.481 0.106 0.366 RESID 45 (R): 2.311 0.186 0.692 0.538 0.029 -0.538 RESID 46 (A): 0.785 -0.012 0.306 0.039 -0.379 0.384 RESID 47 (E): 1.629 -0.124 -0.569 0.954 0.331 0.161 RESID 48 (M): -0.214 -1.278 2.356 1.539 0.762 -0.089 RESID 49 (Q): 2.262 0.265 1.253 0.335 0.224 0.199 RESID 50 (E): 2.947 -0.151 1.203 0.824 0.078 0.967 RESID 51 (R): -1.343 -0.331 0.582 2.843 0.889 0.784 RESID 52 (S): -4.924 -0.369 -0.775 -1.541 3.512 0.042 RESID 53 (G): -0.380 ----- -1.148 0.387 ----- -0.203 RESID 54 (R): -0.343 0.190 -1.334 -0.648 3.901 0.122 RESID 55 (N): -1.943 0.226 0.540 -2.051 1.749 -0.339 RESID 56 (T): -2.566 0.070 -1.124 -3.453 1.036 -0.793 RESID 57 (F): -0.951 -0.240 0.807 2.038 5.224 1.711 RESID 58 (P): ----- 1.072 1.121 0.473 3.476 ----- RESID 59 (Q): -5.442 -0.109 -0.269 1.274 2.137 -0.160 RESID 60 (I): -0.885 0.600 -0.215 1.041 2.290 1.102 RESID 61 (F): 4.188 0.593 0.239 -0.270 -1.902 0.715 RESID 62 (I): 4.576 -0.174 -0.433 0.961 -0.934 0.838 RESID 63 (G): -1.433 ----- 0.924 0.404 ----- 0.862 RESID 64 (S): 3.423 -0.243 -0.059 1.094 0.349 0.713 RESID 65 (V): 2.255 -0.332 0.973 1.721 -1.476 0.459 RESID 66 (H): -21.688 -0.024 ----- -0.906 -0.482 0.383 RESID 67 (V): 6.166 -0.868 -0.773 3.144 -3.033 0.971 RESID 68 (G): -10.917 ----- -0.910 -3.214 ----- -2.447 RESID 69 (G): 4.906 ----- 1.256 -0.524 ----- 1.918 RESID 70 (S): -4.076 0.091 ----- 0.040 ----- -0.389 RESID 71 (D): ----- 0.099 1.260 0.426 -0.989 ----- RESID 72 (D): -1.101 -0.121 -0.698 0.241 0.548 -0.208 RESID 73 (L): -0.370 -0.048 -0.168 0.310 0.251 -0.588 RESID 74 (Y): -1.216 -0.375 0.821 2.071 -0.463 0.078 RESID 75 (A): 0.155 0.296 0.854 0.399 -0.550 0.536 RESID 76 (L): -1.541 0.135 0.340 0.210 1.275 -0.564 RESID 77 (E): 2.436 0.590 1.156 -1.249 -1.079 -0.419 RESID 78 (D): 4.321 -0.070 0.250 1.131 -0.419 1.072 RESID 79 (E): -2.102 0.178 -1.261 -0.710 0.521 -0.085 RESID 80 (G): 1.590 ----- 1.723 1.232 ----- -0.323 RESID 81 (K): -2.697 -0.205 -0.067 1.504 3.143 0.011 RESID 82 (L): 3.997 -0.101 -0.090 -0.823 -0.673 -0.438 RESID 83 (D): 0.731 0.084 0.454 0.718 -0.407 0.156 RESID 84 (S): -1.292 0.052 1.041 0.648 -0.435 0.272 RESID 85 (L): 3.104 0.123 -0.076 0.336 -0.676 0.273 RESID 86 (L): 3.478 -0.325 -1.144 0.430 0.659 0.148 RESID 87 (K): -4.087 0.261 0.363 -0.597 0.933 -0.487 RESID 88 (T): -2.502 0.082 3.759 0.398 1.689 -0.082 RESID 89 (G): 2.462 ----- -0.462 1.751 ----- 1.079 RESID 90 (K): -6.271 -0.211 -1.363 0.336 1.534 -0.312 RESID 91 (L): -0.624 0.109 -0.813 -1.606 0.739 0.174 DATA CS_STAT_INFO N RMS: 3.955 ppm Count: 84 Average Difference: 0.106 +/- 3.978 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 97 Average Difference: -0.077 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 86 Average Difference: -0.298 +/- 1.153 ppm DATA CS_STAT_INFO CA RMS: 1.735 ppm Count: 89 Average Difference: -0.299 +/- 1.719 ppm DATA CS_STAT_INFO CB RMS: 1.579 ppm Count: 79 Average Difference: -0.396 +/- 1.539 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 84 Average Difference: -0.159 +/- 0.647 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.312 110.312 108.000 2.312 RESID 3 (G): C 174.169 174.169 173.765 0.404 RESID 3 (G): CA 45.475 45.475 45.077 0.398 RESID 3 (G): H 8.679 8.679 8.391 0.288 RESID 4 (S): N 115.617 115.617 113.623 1.994 RESID 4 (S): HA 4.499 4.499 4.548 -0.049 RESID 4 (S): C 174.408 174.408 173.023 1.385 RESID 4 (S): CA 58.541 58.541 57.994 0.547 RESID 4 (S): CB 63.920 63.920 64.898 -0.979 RESID 4 (S): H 8.237 8.237 8.098 0.139 RESID 5 (M): N 121.390 121.390 119.883 1.507 RESID 5 (M): HA 4.702 4.702 4.798 -0.096 RESID 5 (M): C 176.122 176.122 176.022 0.100 RESID 5 (M): CA 55.600 55.600 54.881 0.719 RESID 5 (M): CB 34.357 34.357 35.500 -1.143 RESID 5 (M): H 8.309 8.309 8.232 0.077 RESID 6 (V): N 117.990 117.990 117.959 0.031 RESID 6 (V): HA 4.201 4.201 4.367 -0.166 RESID 6 (V): C 174.450 174.450 175.149 -0.699 RESID 6 (V): CA 61.418 61.418 61.025 0.393 RESID 6 (V): CB 32.585 32.585 32.750 -0.165 RESID 6 (V): H 8.175 8.175 8.489 -0.314 RESID 7 (D): N 121.785 121.785 121.231 0.554 RESID 7 (D): HA 4.568 4.568 4.902 -0.334 RESID 7 (D): C 175.866 175.866 174.957 0.909 RESID 7 (D): CA 55.168 55.168 53.540 1.628 RESID 7 (D): CB 41.599 41.599 43.080 -1.480 RESID 7 (D): H 8.332 8.332 8.333 -0.001 RESID 8 (V): N 124.023 124.023 122.894 1.129 RESID 8 (V): HA 4.998 4.998 4.907 0.091 RESID 8 (V): C 174.859 174.859 175.847 -0.988 RESID 8 (V): CA 61.461 61.461 62.104 -0.643 RESID 8 (V): CB 33.321 33.321 32.354 0.967 RESID 8 (V): H 8.658 8.658 8.712 -0.054 RESID 9 (I): N 129.744 129.744 127.431 2.313 RESID 9 (I): HA 5.011 5.011 4.774 0.237 RESID 9 (I): C 174.323 174.323 174.011 0.312 RESID 9 (I): CA 59.697 59.697 60.510 -0.813 RESID 9 (I): CB 41.279 41.279 42.695 -1.416 RESID 9 (I): H 9.306 9.306 9.106 0.200 RESID 10 (I): N 123.657 123.657 122.040 1.617 RESID 10 (I): HA 5.399 5.399 5.095 0.304 RESID 10 (I): C 173.066 173.066 173.666 -0.600 RESID 10 (I): CA 58.489 58.489 58.548 -0.059 RESID 10 (I): CB 41.797 41.797 42.445 -0.648 RESID 10 (I): H 8.734 8.734 8.874 -0.140 RESID 11 (Y): N 128.973 128.973 127.983 0.990 RESID 11 (Y): HA 5.687 5.687 4.591 1.096 RESID 11 (Y): C 176.756 176.756 174.434 2.322 RESID 11 (Y): CA 57.408 57.408 58.028 -0.620 RESID 11 (Y): CB 40.284 40.284 38.493 1.791 RESID 11 (Y): H 9.292 9.292 8.658 0.634 RESID 12 (T): N 112.725 112.725 117.720 -4.995 RESID 12 (T): HA 5.732 5.732 4.367 1.365 RESID 12 (T): C 172.866 172.866 172.856 0.010 RESID 12 (T): CA 59.671 59.671 61.255 -1.584 RESID 12 (T): CB 72.735 72.735 70.748 1.987 RESID 12 (T): H 9.253 9.253 7.835 1.418 RESID 13 (R): N 116.857 116.857 123.029 -6.172 RESID 13 (R): HA 4.785 4.785 4.220 0.565 RESID 13 (R): C 173.407 173.407 175.790 -2.383 RESID 13 (R): CA 53.254 53.254 56.504 -3.250 RESID 13 (R): CB 31.597 31.597 30.184 1.413 RESID 13 (R): H 8.695 8.695 8.396 0.299 RESID 14 (P): HA 4.161 4.161 4.476 -0.315 RESID 14 (P): C 177.642 177.642 176.380 1.262 RESID 14 (P): CA 57.978 57.978 63.543 -5.565 RESID 14 (P): CB 30.197 30.197 32.728 -2.531 RESID 15 (G): N 108.958 108.958 106.535 2.423 RESID 15 (G): C 173.520 173.520 173.117 0.403 RESID 15 (G): CA 46.033 46.033 45.235 0.798 RESID 15 (G): H 8.534 8.534 7.915 0.619 RESID 16 (C): N 122.701 122.701 120.806 1.895 RESID 16 (C): HA 5.035 5.035 4.407 0.627 RESID 16 (C): C 175.994 175.994 173.489 2.505 RESID 16 (C): CA 55.218 55.218 59.624 -4.406 RESID 16 (C): CB 31.714 31.714 27.176 4.538 RESID 16 (C): H 7.476 7.476 8.789 -1.313 RESID 17 (P): HA 4.340 4.340 4.433 -0.093 RESID 17 (P): C 178.531 178.531 176.485 2.046 RESID 17 (P): CA 64.531 64.531 62.675 1.855 RESID 17 (P): CB 32.140 32.140 32.143 -0.003 RESID 18 (Y): N 121.799 121.799 118.879 2.920 RESID 18 (Y): HA 4.422 4.422 4.683 -0.261 RESID 18 (Y): C 178.508 178.508 176.008 2.500 RESID 18 (Y): CA 61.076 61.076 57.569 3.507 RESID 18 (Y): CB 38.433 38.433 36.633 1.800 RESID 18 (Y): H 8.148 8.148 8.849 -0.701 RESID 19 (C): N 122.966 122.966 117.096 5.870 RESID 19 (C): HA 4.002 4.002 4.853 -0.851 RESID 19 (C): C 177.642 177.642 175.384 2.258 RESID 19 (C): CA 64.471 64.471 55.893 8.578 RESID 19 (C): CB 31.017 31.017 27.330 3.687 RESID 19 (C): H 7.833 7.833 7.916 -0.083 RESID 20 (A): N 121.738 121.738 124.735 -2.997 RESID 20 (A): HA 4.150 4.150 4.282 -0.132 RESID 20 (A): C 180.531 180.531 179.268 1.263 RESID 20 (A): CA 55.584 55.584 54.104 1.480 RESID 20 (A): CB 18.029 18.029 18.834 -0.805 RESID 20 (A): H 7.080 7.080 8.386 -1.306 RESID 21 (R): N 119.812 119.812 118.699 1.113 RESID 21 (R): HA 4.242 4.242 4.181 0.061 RESID 21 (R): CA 57.925 57.925 58.625 -0.700 RESID 21 (R): CB 29.868 29.868 29.169 0.699 RESID 21 (R): H 8.039 8.039 7.992 0.047 RESID 22 (A): N 124.459 124.459 121.436 3.023 RESID 22 (A): HA 4.140 4.140 3.767 0.373 RESID 22 (A): C 178.267 178.267 179.281 -1.014 RESID 22 (A): CA 55.671 55.671 54.933 0.738 RESID 22 (A): CB 19.225 19.225 18.032 1.192 RESID 22 (A): H 7.768 7.768 8.144 -0.376 RESID 23 (K): N 116.014 116.014 117.304 -1.290 RESID 23 (K): HA 3.301 3.301 3.514 -0.213 RESID 23 (K): C 177.995 177.995 178.625 -0.630 RESID 23 (K): CA 60.722 60.722 58.194 2.528 RESID 23 (K): CB 31.650 31.650 31.752 -0.102 RESID 23 (K): H 7.984 7.984 7.481 0.503 RESID 24 (A): N 120.042 120.042 122.303 -2.261 RESID 24 (A): HA 4.210 4.210 4.056 0.154 RESID 24 (A): C 180.610 180.610 179.829 0.781 RESID 24 (A): CA 54.865 54.865 54.955 -0.090 RESID 24 (A): CB 17.936 17.936 18.112 -0.176 RESID 24 (A): H 8.040 8.040 7.625 0.415 RESID 25 (L): N 119.514 119.514 120.056 -0.542 RESID 25 (L): HA 4.152 4.152 4.038 0.114 RESID 25 (L): C 177.834 177.834 178.574 -0.740 RESID 25 (L): CA 57.688 57.688 57.629 0.059 RESID 25 (L): CB 40.735 40.735 41.704 -0.969 RESID 25 (L): H 7.150 7.150 7.307 -0.157 RESID 26 (L): N 117.253 117.253 117.064 0.189 RESID 26 (L): HA 3.753 3.753 3.911 -0.158 RESID 26 (L): C 178.553 178.553 178.834 -0.281 RESID 26 (L): CA 58.475 58.475 57.728 0.747 RESID 26 (L): CB 41.064 41.064 41.153 -0.089 RESID 26 (L): H 7.576 7.576 7.488 0.088 RESID 27 (A): N 119.606 119.606 119.650 -0.044 RESID 27 (A): HA 4.341 4.341 4.187 0.154 RESID 27 (A): C 182.219 182.219 178.865 3.354 RESID 27 (A): CA 55.326 55.326 54.275 1.051 RESID 27 (A): CB 18.108 18.108 18.575 -0.467 RESID 27 (A): H 8.629 8.629 7.524 1.105 RESID 28 (R): N 121.081 121.081 119.897 1.184 RESID 28 (R): HA 4.165 4.165 4.201 -0.036 RESID 28 (R): C 178.659 178.659 178.347 0.312 RESID 28 (R): CA 59.181 59.181 58.035 1.146 RESID 28 (R): CB 29.920 29.920 30.418 -0.498 RESID 28 (R): H 7.992 7.992 7.813 0.179 RESID 29 (K): N 115.790 115.790 117.809 -2.019 RESID 29 (K): HA 4.234 4.234 4.379 -0.145 RESID 29 (K): C 176.666 176.666 177.284 -0.618 RESID 29 (K): CA 54.945 54.945 55.981 -1.036 RESID 29 (K): CB 31.441 31.441 32.289 -0.848 RESID 29 (K): H 7.663 7.663 7.651 0.012 RESID 30 (G): N 107.767 107.767 108.316 -0.549 RESID 30 (G): C 174.014 174.014 174.752 -0.738 RESID 30 (G): CA 45.405 45.405 45.796 -0.391 RESID 30 (G): H 7.930 7.930 8.252 -0.322 RESID 31 (A): N 122.192 122.192 120.991 1.201 RESID 31 (A): HA 4.503 4.503 4.245 0.258 RESID 31 (A): C 176.691 176.691 177.132 -0.441 RESID 31 (A): CA 51.631 51.631 52.889 -1.258 RESID 31 (A): CB 19.938 19.938 19.955 -0.017 RESID 31 (A): H 7.844 7.844 7.506 0.338 RESID 32 (E): N 123.903 123.903 121.383 2.520 RESID 32 (E): HA 4.235 4.235 4.162 0.073 RESID 32 (E): C 176.080 176.080 175.530 0.550 RESID 32 (E): CA 55.735 55.735 56.753 -1.018 RESID 32 (E): CB 29.777 29.777 30.839 -1.062 RESID 32 (E): H 8.337 8.337 8.576 -0.239 RESID 33 (F): N 116.634 116.634 113.877 2.757 RESID 33 (F): HA 5.232 5.232 5.011 0.221 RESID 33 (F): C 173.397 173.397 173.725 -0.328 RESID 33 (F): CA 55.221 55.221 56.873 -1.652 RESID 33 (F): CB 41.508 41.508 40.876 0.632 RESID 33 (F): H 7.640 7.640 7.631 0.009 RESID 34 (N): N 120.133 120.133 120.089 0.044 RESID 34 (N): HA 4.971 4.971 4.965 0.006 RESID 34 (N): C 173.199 173.199 174.127 -0.928 RESID 34 (N): CA 52.180 52.180 51.826 0.354 RESID 34 (N): CB 39.840 39.840 41.413 -1.573 RESID 34 (N): H 8.921 8.921 8.430 0.491 RESID 35 (E): N 126.204 126.204 123.996 2.208 RESID 35 (E): HA 5.178 5.178 4.659 0.519 RESID 35 (E): C 175.185 175.185 175.817 -0.632 RESID 35 (E): CA 54.551 54.551 56.410 -1.859 RESID 35 (E): CB 31.437 31.437 31.402 0.035 RESID 35 (E): H 8.758 8.758 8.742 0.016 RESID 36 (I): N 130.012 130.012 121.906 8.106 RESID 36 (I): HA 4.161 4.161 4.173 -0.012 RESID 36 (I): C 174.987 174.987 174.358 0.629 RESID 36 (I): CA 60.183 60.183 59.697 0.486 RESID 36 (I): CB 40.273 40.273 39.640 0.633 RESID 36 (I): H 9.080 9.080 7.846 1.234 RESID 37 (D): N 125.921 125.921 126.697 -0.776 RESID 37 (D): HA 5.002 5.002 4.444 0.558 RESID 37 (D): C 176.847 176.847 175.124 1.723 RESID 37 (D): CA 52.878 52.878 54.413 -1.535 RESID 37 (D): CB 39.290 39.290 40.360 -1.070 RESID 37 (D): H 8.515 8.515 8.516 -0.001 RESID 38 (A): N 130.525 130.525 127.249 3.276 RESID 38 (A): HA 4.658 4.658 4.391 0.267 RESID 38 (A): C 175.507 175.507 177.602 -2.095 RESID 38 (A): CA 51.920 51.920 51.552 0.368 RESID 38 (A): CB 20.612 20.612 20.216 0.396 RESID 38 (A): H 8.845 8.845 7.648 1.197 RESID 39 (S): N 111.653 111.653 112.292 -0.639 RESID 39 (S): HA 4.425 4.425 4.147 0.278 RESID 39 (S): C 176.988 176.988 174.446 2.542 RESID 39 (S): CA 59.504 59.504 59.539 -0.035 RESID 39 (S): CB 64.768 64.768 62.706 2.062 RESID 39 (S): H 8.727 8.727 8.893 -0.166 RESID 40 (A): N 124.164 124.164 120.028 4.136 RESID 40 (A): HA 4.229 4.229 4.471 -0.242 RESID 40 (A): C 178.039 178.039 176.892 1.147 RESID 40 (A): CA 54.847 54.847 52.474 2.373 RESID 40 (A): CB 20.378 20.378 20.038 0.340 RESID 40 (A): H 7.543 7.543 8.214 -0.671 RESID 41 (T): N 106.060 106.060 113.202 -7.142 RESID 41 (T): HA 5.006 5.006 4.831 0.175 RESID 41 (T): C 173.200 173.200 173.094 0.106 RESID 41 (T): CA 57.856 57.856 57.821 0.035 RESID 41 (T): CB 70.541 70.541 70.155 0.386 RESID 41 (T): H 7.162 7.162 7.554 -0.392 RESID 42 (P): HA 4.325 4.325 4.467 -0.142 RESID 42 (P): C 179.534 179.534 177.716 1.818 RESID 42 (P): CA 64.807 64.807 64.625 0.182 RESID 42 (P): CB 31.741 31.741 31.985 -0.244 RESID 43 (E): N 118.723 118.723 119.042 -0.319 RESID 43 (E): HA 4.108 4.108 4.120 -0.012 RESID 43 (E): C 179.692 179.692 178.379 1.313 RESID 43 (E): CA 60.721 60.721 59.140 1.581 RESID 43 (E): CB 28.551 28.551 29.787 -1.236 RESID 43 (E): H 9.124 9.124 8.036 1.088 RESID 44 (L): N 121.970 121.970 119.871 2.099 RESID 44 (L): HA 4.340 4.340 4.138 0.202 RESID 44 (L): C 178.924 178.924 178.787 0.137 RESID 44 (L): CA 57.472 57.472 57.849 -0.377 RESID 44 (L): CB 42.432 42.432 41.740 0.692 RESID 44 (L): H 7.838 7.838 7.687 0.151 RESID 45 (R): N 122.130 122.130 119.409 2.721 RESID 45 (R): HA 4.093 4.093 4.012 0.081 RESID 45 (R): C 178.955 178.955 178.183 0.772 RESID 45 (R): CA 60.124 60.124 59.256 0.868 RESID 45 (R): CB 30.147 30.147 30.110 0.037 RESID 45 (R): H 7.762 7.762 7.996 -0.234 RESID 46 (A): N 121.165 121.165 118.689 2.476 RESID 46 (A): HA 4.136 4.136 4.402 -0.266 RESID 46 (A): C 179.912 179.912 179.199 0.713 RESID 46 (A): CA 54.945 54.945 53.790 1.155 RESID 46 (A): CB 17.712 17.712 18.602 -0.890 RESID 46 (A): H 8.160 8.160 7.588 0.572 RESID 47 (E): N 120.906 120.906 119.198 1.708 RESID 47 (E): HA 4.053 4.053 4.129 -0.076 RESID 47 (E): C 178.039 178.039 178.217 -0.178 RESID 47 (E): CA 59.500 59.500 58.986 0.514 RESID 47 (E): CB 29.811 29.811 29.808 0.003 RESID 47 (E): H 7.918 7.918 7.881 0.037 RESID 48 (M): N 118.645 118.645 117.054 1.591 RESID 48 (M): HA 2.897 2.897 4.338 -1.440 RESID 48 (M): C 180.282 180.282 177.195 3.087 RESID 48 (M): CA 59.540 59.540 56.380 3.160 RESID 48 (M): CB 33.502 33.502 33.082 0.420 RESID 48 (M): H 8.047 8.047 7.739 0.308 RESID 49 (Q): N 122.104 122.104 118.490 3.614 RESID 49 (Q): HA 4.339 4.339 4.170 0.169 RESID 49 (Q): C 178.780 178.780 177.040 1.740 RESID 49 (Q): CA 58.744 58.744 57.935 0.809 RESID 49 (Q): CB 28.238 28.238 28.025 0.213 RESID 49 (Q): H 8.237 8.237 7.678 0.559 RESID 50 (E): N 121.947 121.947 118.972 2.975 RESID 50 (E): HA 3.969 3.969 4.140 -0.171 RESID 50 (E): C 178.863 178.863 177.601 1.262 RESID 50 (E): CA 59.131 59.131 58.187 0.944 RESID 50 (E): CB 29.719 29.719 29.503 0.216 RESID 50 (E): H 8.659 8.659 7.916 0.743 RESID 51 (R): N 115.832 115.832 118.159 -2.327 RESID 51 (R): HA 4.060 4.060 4.472 -0.412 RESID 51 (R): C 177.748 177.748 176.987 0.761 RESID 51 (R): CA 58.480 58.480 56.532 1.948 RESID 51 (R): CB 31.158 31.158 31.175 -0.017 RESID 51 (R): H 8.231 8.231 8.142 0.089 RESID 52 (S): N 109.790 109.790 115.808 -6.018 RESID 52 (S): HA 3.759 3.759 4.390 -0.631 RESID 52 (S): C 174.149 174.149 173.983 0.166 RESID 52 (S): CA 58.883 58.883 58.874 0.009 RESID 52 (S): CB 66.744 66.744 63.957 2.787 RESID 52 (S): H 8.032 8.032 7.865 0.167 RESID 53 (G): N 112.524 112.524 110.651 1.873 RESID 53 (G): C 173.690 173.690 173.867 -0.177 RESID 53 (G): CA 46.093 46.093 45.109 0.984 RESID 53 (G): H 8.239 8.239 8.654 -0.415 RESID 54 (R): N 119.453 119.453 119.544 -0.091 RESID 54 (R): HA 4.653 4.653 4.571 0.082 RESID 54 (R): C 174.144 174.144 174.260 -0.116 RESID 54 (R): CA 54.660 54.660 55.482 -0.822 RESID 54 (R): CB 35.255 35.255 32.838 2.417 RESID 54 (R): H 8.309 8.309 7.845 0.464 RESID 55 (N): N 112.521 112.521 118.879 -6.358 RESID 55 (N): HA 4.693 4.693 4.929 -0.236 RESID 55 (N): C 175.197 175.197 174.757 0.440 RESID 55 (N): CA 51.681 51.681 53.401 -1.720 RESID 55 (N): CB 39.468 39.468 38.755 0.713 RESID 55 (N): H 8.154 8.154 8.503 -0.349 RESID 56 (T): N 107.919 107.919 114.271 -6.352 RESID 56 (T): HA 4.356 4.356 4.454 -0.098 RESID 56 (T): C 172.477 172.477 173.857 -1.380 RESID 56 (T): CA 59.438 59.438 62.532 -3.095 RESID 56 (T): CB 70.636 70.636 69.564 1.072 RESID 56 (T): H 6.778 6.778 8.038 -1.260 RESID 57 (F): N 117.789 117.789 117.497 0.292 RESID 57 (F): HA 4.725 4.725 5.085 -0.360 RESID 57 (F): C 174.241 174.241 173.443 0.798 RESID 57 (F): CA 55.088 55.088 54.277 0.811 RESID 57 (F): CB 43.506 43.506 39.532 3.974 RESID 57 (F): H 8.469 8.469 7.095 1.374 RESID 58 (P): HA 5.613 5.613 4.574 1.039 RESID 58 (P): C 177.062 177.062 176.077 0.985 RESID 58 (P): CA 63.182 63.182 62.765 0.417 RESID 58 (P): CB 36.461 36.461 32.702 3.759 RESID 59 (Q): N 112.113 112.113 118.804 -6.691 RESID 59 (Q): HA 4.820 4.820 5.048 -0.228 RESID 59 (Q): C 175.655 175.655 175.957 -0.302 RESID 59 (Q): CA 55.168 55.168 54.357 0.811 RESID 59 (Q): CB 31.479 31.479 30.731 0.748 RESID 59 (Q): H 8.041 8.041 8.274 -0.233 RESID 60 (I): N 123.134 123.134 120.824 2.310 RESID 60 (I): HA 4.958 4.958 4.627 0.331 RESID 60 (I): C 174.350 174.350 175.254 -0.904 RESID 60 (I): CA 61.174 61.174 59.870 1.304 RESID 60 (I): CB 40.828 40.828 39.526 1.302 RESID 60 (I): H 8.940 8.940 7.975 0.965 RESID 61 (F): N 128.163 128.163 124.144 4.019 RESID 61 (F): HA 5.393 5.393 5.487 -0.094 RESID 61 (F): C 174.659 174.659 174.805 -0.146 RESID 61 (F): CA 56.646 56.646 56.510 0.136 RESID 61 (F): CB 41.735 41.735 43.039 -1.304 RESID 61 (F): H 9.645 9.645 9.117 0.528 RESID 62 (I): N 122.592 122.592 118.894 3.698 RESID 62 (I): HA 4.630 4.630 4.874 -0.244 RESID 62 (I): C 175.360 175.360 175.954 -0.594 RESID 62 (I): CA 61.008 61.008 59.815 1.193 RESID 62 (I): CB 39.569 39.569 39.121 0.448 RESID 62 (I): H 9.066 9.066 8.797 0.269 RESID 63 (G): N 116.263 116.263 116.780 -0.517 RESID 63 (G): C 175.630 175.630 174.813 0.817 RESID 63 (G): CA 47.253 47.253 45.581 1.672 RESID 63 (G): H 9.307 9.307 8.535 0.772 RESID 64 (S): N 122.053 122.053 113.130 8.923 RESID 64 (S): HA 4.566 4.566 4.249 0.317 RESID 64 (S): C 173.891 173.891 173.223 0.668 RESID 64 (S): CA 59.071 59.071 59.520 -0.449 RESID 64 (S): CB 63.895 63.895 63.283 0.612 RESID 64 (S): H 9.236 9.236 8.888 0.348 RESID 65 (V): N 124.553 124.553 119.702 4.851 RESID 65 (V): HA 4.077 4.077 4.261 -0.184 RESID 65 (V): C 175.294 175.294 174.529 0.765 RESID 65 (V): CA 62.735 62.735 61.161 1.574 RESID 65 (V): CB 33.078 33.078 33.958 -0.880 RESID 65 (V): H 8.494 8.494 7.868 0.626 RESID 66 (H): N 102.561 102.561 128.078 -25.517 RESID 66 (H): HA 4.362 4.362 3.791 0.571 RESID 66 (H): CA 54.613 54.613 55.359 -0.746 RESID 66 (H): CB 30.941 30.941 29.941 1.000 RESID 66 (H): H 8.966 8.966 8.495 0.471 RESID 67 (V): N 130.151 130.151 128.192 1.959 RESID 67 (V): HA 3.430 3.430 4.088 -0.658 RESID 67 (V): C 174.677 174.677 174.709 -0.032 RESID 67 (V): CA 64.029 64.029 60.056 3.973 RESID 67 (V): CB 32.426 32.426 33.427 -1.001 RESID 67 (V): H 8.214 8.214 8.532 -0.318 RESID 68 (G): N 102.768 102.768 116.205 -13.437 RESID 68 (G): C 173.023 173.023 174.255 -1.232 RESID 68 (G): CA 43.780 43.780 46.798 -3.018 RESID 68 (G): H 6.436 6.436 8.252 -1.816 RESID 69 (G): N 110.061 110.061 107.794 2.267 RESID 69 (G): C 175.375 175.375 175.173 0.202 RESID 69 (G): CA 43.923 43.923 45.717 -1.794 RESID 69 (G): H 9.004 9.004 7.921 1.083 RESID 70 (S): N 113.592 113.592 118.171 -4.579 RESID 70 (S): HA 3.894 3.894 4.212 -0.318 RESID 70 (S): CA 62.816 62.816 61.145 1.671 RESID 70 (S): H 8.088 8.088 8.266 -0.178 RESID 71 (D): HA 4.404 4.404 4.320 0.084 RESID 71 (D): C 179.115 179.115 177.704 1.411 RESID 71 (D): CA 57.610 57.610 57.147 0.464 RESID 71 (D): CB 39.325 39.325 40.386 -1.061 RESID 72 (D): N 119.325 119.325 119.638 -0.313 RESID 72 (D): HA 4.346 4.346 4.361 -0.015 RESID 72 (D): C 177.816 177.816 178.532 -0.716 RESID 72 (D): CA 57.213 57.213 56.899 0.314 RESID 72 (D): CB 41.409 41.409 40.485 0.924 RESID 72 (D): H 7.232 7.232 8.349 -1.117 RESID 73 (L): N 121.336 121.336 120.308 1.028 RESID 73 (L): HA 3.773 3.773 3.913 -0.140 RESID 73 (L): C 177.957 177.957 178.376 -0.419 RESID 73 (L): CA 58.354 58.354 58.125 0.229 RESID 73 (L): CB 42.176 42.176 41.601 0.575 RESID 73 (L): H 7.789 7.789 7.484 0.305 RESID 74 (Y): N 116.570 116.570 117.797 -1.227 RESID 74 (Y): HA 3.749 3.749 4.363 -0.614 RESID 74 (Y): C 178.275 178.275 177.982 0.293 RESID 74 (Y): CA 62.698 62.698 60.115 2.583 RESID 74 (Y): CB 37.511 37.511 37.491 0.020 RESID 74 (Y): H 8.318 8.318 7.297 1.021 RESID 75 (A): N 122.593 122.593 122.893 -0.300 RESID 75 (A): HA 4.255 4.255 4.012 0.243 RESID 75 (A): C 180.162 180.162 179.339 0.823 RESID 75 (A): CA 55.603 55.603 55.130 0.472 RESID 75 (A): CB 17.629 17.629 18.309 -0.680 RESID 75 (A): H 8.082 8.082 7.730 0.352 RESID 76 (L): N 116.647 116.647 118.968 -2.321 RESID 76 (L): HA 4.055 4.055 3.856 0.199 RESID 76 (L): C 179.538 179.538 178.864 0.674 RESID 76 (L): CA 57.856 57.856 58.056 -0.201 RESID 76 (L): CB 42.677 42.677 41.479 1.198 RESID 76 (L): H 7.389 7.389 8.308 -0.919 RESID 77 (E): N 121.342 121.342 118.578 2.764 RESID 77 (E): HA 4.597 4.597 3.944 0.653 RESID 77 (E): C 179.674 179.674 178.850 0.824 RESID 77 (E): CA 58.031 58.031 59.779 -1.748 RESID 77 (E): CB 28.117 28.117 29.369 -1.252 RESID 77 (E): H 7.461 7.461 7.744 -0.283 RESID 78 (D): N 123.339 123.339 119.076 4.263 RESID 78 (D): HA 4.451 4.451 4.500 -0.049 RESID 78 (D): C 178.412 178.412 178.301 0.111 RESID 78 (D): CA 57.470 57.470 56.471 0.999 RESID 78 (D): CB 40.544 40.544 40.989 -0.445 RESID 78 (D): H 8.650 8.650 7.553 1.097 RESID 79 (E): N 115.360 115.360 117.510 -2.150 RESID 79 (E): HA 4.332 4.332 4.147 0.185 RESID 79 (E): C 176.861 176.861 177.944 -1.083 RESID 79 (E): CA 56.315 56.315 57.104 -0.789 RESID 79 (E): CB 30.701 30.701 30.355 0.346 RESID 79 (E): H 7.791 7.791 7.936 -0.145 RESID 80 (G): N 108.851 108.851 107.277 1.574 RESID 80 (G): C 176.085 176.085 174.144 1.941 RESID 80 (G): CA 46.241 46.241 44.909 1.332 RESID 80 (G): H 8.078 8.078 8.437 -0.359 RESID 81 (K): N 116.858 116.858 119.431 -2.573 RESID 81 (K): HA 4.445 4.445 4.645 -0.200 RESID 81 (K): C 176.789 176.789 176.277 0.512 RESID 81 (K): CA 56.568 56.568 55.235 1.333 RESID 81 (K): CB 36.004 36.004 33.317 2.687 RESID 81 (K): H 8.216 8.216 8.257 -0.041 RESID 82 (L): N 122.543 122.543 116.761 5.782 RESID 82 (L): HA 4.041 4.041 4.201 -0.160 RESID 82 (L): C 177.466 177.466 177.856 -0.390 RESID 82 (L): CA 57.497 57.497 57.789 -0.292 RESID 82 (L): CB 40.489 40.489 41.697 -1.208 RESID 82 (L): H 7.516 7.516 7.917 -0.401 RESID 83 (D): N 119.643 119.643 119.676 -0.033 RESID 83 (D): HA 4.306 4.306 4.287 0.019 RESID 83 (D): C 178.744 178.744 178.150 0.594 RESID 83 (D): CA 58.738 58.738 57.716 1.022 RESID 83 (D): CB 39.954 39.954 40.137 -0.183 RESID 83 (D): H 8.662 8.662 8.349 0.313 RESID 84 (S): N 113.208 113.208 113.551 -0.343 RESID 84 (S): HA 4.266 4.266 4.289 -0.023 RESID 84 (S): C 177.581 177.581 176.581 1.000 RESID 84 (S): CA 61.483 61.483 60.730 0.753 RESID 84 (S): CB 62.667 62.667 63.064 -0.397 RESID 84 (S): H 8.425 8.425 8.359 0.066 RESID 85 (L): N 126.393 126.393 121.980 4.413 RESID 85 (L): HA 4.355 4.355 4.288 0.067 RESID 85 (L): C 178.692 178.692 177.431 1.261 RESID 85 (L): CA 58.409 58.409 57.795 0.614 RESID 85 (L): CB 41.515 41.515 42.560 -1.045 RESID 85 (L): H 7.577 7.577 7.167 0.410 RESID 86 (L): N 117.833 117.833 113.544 4.289 RESID 86 (L): HA 3.883 3.883 4.498 -0.615 RESID 86 (L): C 177.470 177.470 177.815 -0.345 RESID 86 (L): CA 57.781 57.781 56.513 1.268 RESID 86 (L): CB 41.802 41.802 41.671 0.131 RESID 86 (L): H 8.406 8.406 8.357 0.049 RESID 87 (K): N 113.997 113.997 117.542 -3.545 RESID 87 (K): HA 4.389 4.389 4.478 -0.089 RESID 87 (K): C 178.282 178.282 176.403 1.879 RESID 87 (K): CA 58.334 58.334 57.477 0.856 RESID 87 (K): CB 33.913 33.913 35.006 -1.093 RESID 87 (K): H 7.548 7.548 8.077 -0.529 RESID 88 (T): N 106.050 106.050 108.880 -2.830 RESID 88 (T): HA 4.545 4.545 4.645 -0.100 RESID 88 (T): C 176.566 176.566 175.407 1.159 RESID 88 (T): CA 62.396 62.396 60.148 2.248 RESID 88 (T): CB 72.438 72.438 69.666 2.772 RESID 88 (T): H 8.178 8.178 7.662 0.516 RESID 89 (G): N 112.811 112.811 110.358 2.453 RESID 89 (G): C 171.985 171.985 174.653 -2.668 RESID 89 (G): CA 46.816 46.816 45.917 0.899 RESID 89 (G): H 9.153 9.153 7.726 1.427 RESID 90 (K): N 117.650 117.650 118.752 -1.102 RESID 90 (K): HA 4.510 4.510 4.300 0.210 RESID 90 (K): C 174.330 174.330 177.899 -3.569 RESID 90 (K): CA 54.609 54.609 57.134 -2.525 RESID 90 (K): CB 35.701 35.701 33.008 2.693 RESID 90 (K): H 7.940 7.940 7.574 0.366 RESID 91 (L): N 123.149 123.149 120.023 3.126 RESID 91 (L): HA 4.469 4.469 4.560 -0.091 RESID 91 (L): C 175.848 175.848 176.775 -0.927 RESID 91 (L): CA 54.600 54.600 56.308 -1.708 RESID 91 (L): CB 43.011 43.011 42.491 0.520 RESID 91 (L): H 8.501 8.501 8.601 -0.100 N HA C CA CB H RESID 4 (S): 1.994 -0.049 1.385 0.547 -0.979 0.139 RESID 5 (M): 1.507 -0.096 0.100 0.719 -1.143 0.077 RESID 6 (V): 0.031 -0.166 -0.699 0.393 -0.165 -0.314 RESID 7 (D): 0.554 -0.334 0.909 1.628 -1.480 -0.001 RESID 8 (V): 1.129 0.091 -0.988 -0.643 0.967 -0.054 RESID 9 (I): 2.313 0.237 0.312 -0.813 -1.416 0.200 RESID 10 (I): 1.617 0.304 -0.600 -0.059 -0.648 -0.140 RESID 11 (Y): 0.990 1.096 2.322 -0.620 1.791 0.634 RESID 12 (T): -4.995 1.365 0.010 -1.584 1.987 1.418 RESID 13 (R): -6.172 0.565 -2.383 -3.250 1.413 0.299 RESID 14 (P): ----- -0.315 1.262 -5.565 -2.531 ----- RESID 15 (G): 2.423 ----- 0.403 0.798 ----- 0.619 RESID 16 (C): 1.895 0.627 2.505 -4.406 4.538 -1.313 RESID 17 (P): ----- -0.093 2.046 1.855 -0.003 ----- RESID 18 (Y): 2.920 -0.261 2.500 3.507 1.800 -0.701 RESID 19 (C): 5.870 -0.851 2.258 8.578 3.687 -0.083 RESID 20 (A): -2.997 -0.132 1.263 1.480 -0.805 -1.306 RESID 21 (R): 1.113 0.061 ----- -0.700 0.699 0.047 RESID 22 (A): 3.023 0.373 -1.014 0.738 1.192 -0.376 RESID 23 (K): -1.290 -0.213 -0.630 2.528 -0.102 0.503 RESID 24 (A): -2.261 0.154 0.781 -0.090 -0.176 0.415 RESID 25 (L): -0.542 0.114 -0.740 0.059 -0.969 -0.157 RESID 26 (L): 0.189 -0.158 -0.281 0.747 -0.089 0.088 RESID 27 (A): -0.044 0.154 3.354 1.051 -0.467 1.105 RESID 28 (R): 1.184 -0.036 0.312 1.146 -0.498 0.179 RESID 29 (K): -2.019 -0.145 -0.618 -1.036 -0.848 0.012 RESID 30 (G): -0.549 ----- -0.738 -0.391 ----- -0.322 RESID 31 (A): 1.201 0.258 -0.441 -1.258 -0.017 0.338 RESID 32 (E): 2.520 0.073 0.550 -1.018 -1.062 -0.239 RESID 33 (F): 2.757 0.221 -0.328 -1.652 0.632 0.009 RESID 34 (N): 0.044 0.006 -0.928 0.354 -1.573 0.491 RESID 35 (E): 2.208 0.519 -0.632 -1.859 0.035 0.016 RESID 36 (I): 8.106 -0.012 0.629 0.486 0.633 1.234 RESID 37 (D): -0.776 0.558 1.723 -1.535 -1.070 -0.001 RESID 38 (A): 3.276 0.267 -2.095 0.368 0.396 1.197 RESID 39 (S): -0.639 0.278 2.542 -0.035 2.062 -0.166 RESID 40 (A): 4.136 -0.242 1.147 2.373 0.340 -0.671 RESID 41 (T): -7.142 0.175 0.106 0.035 0.386 -0.392 RESID 42 (P): ----- -0.142 1.818 0.182 -0.244 ----- RESID 43 (E): -0.319 -0.012 1.313 1.581 -1.236 1.088 RESID 44 (L): 2.099 0.202 0.137 -0.377 0.692 0.151 RESID 45 (R): 2.721 0.081 0.772 0.868 0.037 -0.234 RESID 46 (A): 2.476 -0.266 0.713 1.155 -0.890 0.572 RESID 47 (E): 1.708 -0.076 -0.178 0.514 0.003 0.037 RESID 48 (M): 1.591 -1.440 3.087 3.160 0.420 0.308 RESID 49 (Q): 3.614 0.169 1.740 0.809 0.213 0.559 RESID 50 (E): 2.975 -0.171 1.262 0.944 0.216 0.743 RESID 51 (R): -2.327 -0.412 0.761 1.948 -0.017 0.089 RESID 52 (S): -6.018 -0.631 0.166 0.009 2.787 0.167 RESID 53 (G): 1.873 ----- -0.177 0.984 ----- -0.415 RESID 54 (R): -0.091 0.082 -0.116 -0.822 2.417 0.464 RESID 55 (N): -6.358 -0.236 0.440 -1.720 0.713 -0.349 RESID 56 (T): -6.352 -0.098 -1.380 -3.095 1.072 -1.260 RESID 57 (F): 0.292 -0.360 0.798 0.811 3.974 1.374 RESID 58 (P): ----- 1.039 0.985 0.417 3.759 ----- RESID 59 (Q): -6.691 -0.228 -0.302 0.811 0.748 -0.233 RESID 60 (I): 2.310 0.331 -0.904 1.304 1.302 0.965 RESID 61 (F): 4.019 -0.094 -0.146 0.136 -1.304 0.528 RESID 62 (I): 3.698 -0.244 -0.594 1.193 0.448 0.269 RESID 63 (G): -0.517 ----- 0.817 1.672 ----- 0.772 RESID 64 (S): 8.923 0.317 0.668 -0.449 0.612 0.348 RESID 65 (V): 4.851 -0.184 0.765 1.574 -0.880 0.626 RESID 66 (H): -25.517 0.571 ----- -0.746 1.000 0.471 RESID 67 (V): 1.959 -0.658 -0.032 3.973 -1.001 -0.318 RESID 68 (G): -13.437 ----- -1.232 -3.018 ----- -1.816 RESID 69 (G): 2.267 ----- 0.202 -1.794 ----- 1.083 RESID 70 (S): -4.579 -0.318 ----- 1.671 ----- -0.178 RESID 71 (D): ----- 0.084 1.411 0.464 -1.061 ----- RESID 72 (D): -0.313 -0.015 -0.716 0.314 0.924 -1.117 RESID 73 (L): 1.028 -0.140 -0.419 0.229 0.575 0.305 RESID 74 (Y): -1.227 -0.614 0.293 2.583 0.020 1.021 RESID 75 (A): -0.300 0.243 0.823 0.472 -0.680 0.352 RESID 76 (L): -2.321 0.199 0.674 -0.201 1.198 -0.919 RESID 77 (E): 2.764 0.653 0.824 -1.748 -1.252 -0.283 RESID 78 (D): 4.263 -0.049 0.111 0.999 -0.445 1.097 RESID 79 (E): -2.150 0.185 -1.083 -0.789 0.346 -0.145 RESID 80 (G): 1.574 ----- 1.941 1.332 ----- -0.359 RESID 81 (K): -2.573 -0.200 0.512 1.333 2.687 -0.041 RESID 82 (L): 5.782 -0.160 -0.390 -0.292 -1.208 -0.401 RESID 83 (D): -0.033 0.019 0.594 1.022 -0.183 0.313 RESID 84 (S): -0.343 -0.023 1.000 0.753 -0.397 0.066 RESID 85 (L): 4.413 0.067 1.261 0.614 -1.045 0.410 RESID 86 (L): 4.289 -0.615 -0.345 1.268 0.131 0.049 RESID 87 (K): -3.545 -0.089 1.879 0.856 -1.093 -0.529 RESID 88 (T): -2.830 -0.100 1.159 2.248 2.772 0.516 RESID 89 (G): 2.453 ----- -2.668 0.899 ----- 1.427 RESID 90 (K): -1.102 0.210 -3.569 -2.525 2.693 0.366 RESID 91 (L): 3.126 -0.091 -0.927 -1.708 0.520 -0.100 DATA CS_STAT_INFO N RMS: 4.510 ppm Count: 84 Average Difference: -0.167 +/- 4.534 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 97 Average Difference: -0.044 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 1.282 ppm Count: 86 Average Difference: -0.343 +/- 1.242 ppm DATA CS_STAT_INFO CA RMS: 1.839 ppm Count: 89 Average Difference: -0.282 +/- 1.827 ppm DATA CS_STAT_INFO CB RMS: 1.440 ppm Count: 79 Average Difference: -0.327 +/- 1.412 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 84 Average Difference: -0.130 +/- 0.634 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.312 110.312 107.596 2.716 RESID 3 (G): C 174.169 174.169 173.002 1.167 RESID 3 (G): CA 45.475 45.475 44.653 0.822 RESID 3 (G): H 8.679 8.679 7.861 0.818 RESID 4 (S): N 115.617 115.617 113.767 1.850 RESID 4 (S): HA 4.499 4.499 5.011 -0.512 RESID 4 (S): C 174.408 174.408 173.769 0.639 RESID 4 (S): CA 58.541 58.541 57.330 1.211 RESID 4 (S): CB 63.920 63.920 64.462 -0.542 RESID 4 (S): H 8.237 8.237 8.271 -0.034 RESID 5 (M): N 121.390 121.390 117.401 3.989 RESID 5 (M): HA 4.702 4.702 4.844 -0.142 RESID 5 (M): C 176.122 176.122 174.738 1.384 RESID 5 (M): CA 55.600 55.600 54.453 1.147 RESID 5 (M): CB 34.357 34.357 35.518 -1.161 RESID 5 (M): H 8.309 8.309 8.262 0.047 RESID 6 (V): N 117.990 117.990 117.569 0.421 RESID 6 (V): HA 4.201 4.201 4.529 -0.328 RESID 6 (V): C 174.450 174.450 174.790 -0.340 RESID 6 (V): CA 61.418 61.418 59.931 1.487 RESID 6 (V): CB 32.585 32.585 33.098 -0.513 RESID 6 (V): H 8.175 8.175 8.499 -0.324 RESID 7 (D): N 121.785 121.785 119.748 2.037 RESID 7 (D): HA 4.568 4.568 4.844 -0.276 RESID 7 (D): C 175.866 175.866 175.518 0.348 RESID 7 (D): CA 55.168 55.168 53.423 1.744 RESID 7 (D): CB 41.599 41.599 43.276 -1.677 RESID 7 (D): H 8.332 8.332 8.283 0.049 RESID 8 (V): N 124.023 124.023 123.037 0.986 RESID 8 (V): HA 4.998 4.998 4.729 0.269 RESID 8 (V): C 174.859 174.859 176.042 -1.183 RESID 8 (V): CA 61.461 61.461 62.396 -0.935 RESID 8 (V): CB 33.321 33.321 32.730 0.591 RESID 8 (V): H 8.658 8.658 8.538 0.120 RESID 9 (I): N 129.744 129.744 124.299 5.445 RESID 9 (I): HA 5.011 5.011 4.714 0.297 RESID 9 (I): C 174.323 174.323 174.227 0.096 RESID 9 (I): CA 59.697 59.697 60.441 -0.744 RESID 9 (I): CB 41.279 41.279 42.793 -1.514 RESID 9 (I): H 9.306 9.306 8.661 0.645 RESID 10 (I): N 123.657 123.657 122.195 1.462 RESID 10 (I): HA 5.399 5.399 5.207 0.192 RESID 10 (I): C 173.066 173.066 173.917 -0.851 RESID 10 (I): CA 58.489 58.489 58.699 -0.210 RESID 10 (I): CB 41.797 41.797 42.724 -0.927 RESID 10 (I): H 8.734 8.734 8.971 -0.237 RESID 11 (Y): N 128.973 128.973 128.066 0.907 RESID 11 (Y): HA 5.687 5.687 4.722 0.965 RESID 11 (Y): C 176.756 176.756 174.620 2.136 RESID 11 (Y): CA 57.408 57.408 58.165 -0.757 RESID 11 (Y): CB 40.284 40.284 38.624 1.660 RESID 11 (Y): H 9.292 9.292 8.833 0.459 RESID 12 (T): N 112.725 112.725 117.354 -4.629 RESID 12 (T): HA 5.732 5.732 4.505 1.227 RESID 12 (T): C 172.866 172.866 173.080 -0.214 RESID 12 (T): CA 59.671 59.671 60.570 -0.899 RESID 12 (T): CB 72.735 72.735 71.160 1.575 RESID 12 (T): H 9.253 9.253 7.903 1.350 RESID 13 (R): N 116.857 116.857 123.111 -6.254 RESID 13 (R): HA 4.785 4.785 4.412 0.373 RESID 13 (R): C 173.407 173.407 175.276 -1.869 RESID 13 (R): CA 53.254 53.254 55.375 -2.121 RESID 13 (R): CB 31.597 31.597 30.197 1.400 RESID 13 (R): H 8.695 8.695 8.388 0.307 RESID 14 (P): HA 4.161 4.161 4.507 -0.346 RESID 14 (P): C 177.642 177.642 176.770 0.872 RESID 14 (P): CA 57.978 57.978 62.792 -4.814 RESID 14 (P): CB 30.197 30.197 30.891 -0.694 RESID 15 (G): N 108.958 108.958 111.900 -2.942 RESID 15 (G): C 173.520 173.520 173.517 0.003 RESID 15 (G): CA 46.033 46.033 45.579 0.454 RESID 15 (G): H 8.534 8.534 8.493 0.041 RESID 16 (C): N 122.701 122.701 122.744 -0.043 RESID 16 (C): HA 5.035 5.035 4.578 0.457 RESID 16 (C): C 175.994 175.994 173.394 2.600 RESID 16 (C): CA 55.218 55.218 59.377 -4.159 RESID 16 (C): CB 31.714 31.714 27.515 4.199 RESID 16 (C): H 7.476 7.476 8.596 -1.120 RESID 17 (P): HA 4.340 4.340 4.268 0.072 RESID 17 (P): C 178.531 178.531 176.710 1.821 RESID 17 (P): CA 64.531 64.531 63.281 1.250 RESID 17 (P): CB 32.140 32.140 32.078 0.062 RESID 18 (Y): N 121.799 121.799 118.662 3.137 RESID 18 (Y): HA 4.422 4.422 4.236 0.186 RESID 18 (Y): C 178.508 178.508 177.017 1.491 RESID 18 (Y): CA 61.076 61.076 60.421 0.655 RESID 18 (Y): CB 38.433 38.433 38.647 -0.214 RESID 18 (Y): H 8.148 8.148 8.394 -0.246 RESID 19 (C): N 122.966 122.966 115.003 7.963 RESID 19 (C): HA 4.002 4.002 4.123 -0.121 RESID 19 (C): C 177.642 177.642 175.378 2.264 RESID 19 (C): CA 64.471 64.471 58.762 5.709 RESID 19 (C): CB 31.017 31.017 26.548 4.469 RESID 19 (C): H 7.833 7.833 8.680 -0.847 RESID 20 (A): N 121.738 121.738 123.105 -1.367 RESID 20 (A): HA 4.150 4.150 4.105 0.045 RESID 20 (A): C 180.531 180.531 179.229 1.302 RESID 20 (A): CA 55.584 55.584 54.092 1.492 RESID 20 (A): CB 18.029 18.029 19.408 -1.379 RESID 20 (A): H 7.080 7.080 8.382 -1.302 RESID 21 (R): N 119.812 119.812 120.223 -0.411 RESID 21 (R): HA 4.242 4.242 4.215 0.027 RESID 21 (R): CA 57.925 57.925 59.407 -1.482 RESID 21 (R): CB 29.868 29.868 28.994 0.874 RESID 21 (R): H 8.039 8.039 8.433 -0.394 RESID 22 (A): N 124.459 124.459 121.507 2.952 RESID 22 (A): HA 4.140 4.140 4.178 -0.038 RESID 22 (A): C 178.267 178.267 179.825 -1.558 RESID 22 (A): CA 55.671 55.671 55.186 0.485 RESID 22 (A): CB 19.225 19.225 18.071 1.154 RESID 22 (A): H 7.768 7.768 8.513 -0.745 RESID 23 (K): N 116.014 116.014 118.345 -2.331 RESID 23 (K): HA 3.301 3.301 3.555 -0.254 RESID 23 (K): C 177.995 177.995 178.787 -0.792 RESID 23 (K): CA 60.722 60.722 58.305 2.417 RESID 23 (K): CB 31.650 31.650 31.977 -0.327 RESID 23 (K): H 7.984 7.984 7.527 0.457 RESID 24 (A): N 120.042 120.042 122.428 -2.386 RESID 24 (A): HA 4.210 4.210 4.038 0.172 RESID 24 (A): C 180.610 180.610 179.812 0.798 RESID 24 (A): CA 54.865 54.865 54.943 -0.078 RESID 24 (A): CB 17.936 17.936 18.268 -0.332 RESID 24 (A): H 8.040 8.040 8.055 -0.015 RESID 25 (L): N 119.514 119.514 119.501 0.013 RESID 25 (L): HA 4.152 4.152 3.848 0.304 RESID 25 (L): C 177.834 177.834 178.658 -0.824 RESID 25 (L): CA 57.688 57.688 57.902 -0.214 RESID 25 (L): CB 40.735 40.735 41.863 -1.128 RESID 25 (L): H 7.150 7.150 8.030 -0.880 RESID 26 (L): N 117.253 117.253 115.951 1.302 RESID 26 (L): HA 3.753 3.753 3.911 -0.158 RESID 26 (L): C 178.553 178.553 178.666 -0.113 RESID 26 (L): CA 58.475 58.475 57.375 1.100 RESID 26 (L): CB 41.064 41.064 41.138 -0.074 RESID 26 (L): H 7.576 7.576 7.812 -0.236 RESID 27 (A): N 119.606 119.606 118.132 1.474 RESID 27 (A): HA 4.341 4.341 4.312 0.029 RESID 27 (A): C 182.219 182.219 178.230 3.989 RESID 27 (A): CA 55.326 55.326 53.448 1.878 RESID 27 (A): CB 18.108 18.108 18.795 -0.687 RESID 27 (A): H 8.629 8.629 7.561 1.068 RESID 28 (R): N 121.081 121.081 119.110 1.971 RESID 28 (R): HA 4.165 4.165 4.199 -0.034 RESID 28 (R): C 178.659 178.659 177.841 0.818 RESID 28 (R): CA 59.181 59.181 58.141 1.040 RESID 28 (R): CB 29.920 29.920 30.864 -0.944 RESID 28 (R): H 7.992 7.992 7.786 0.206 RESID 29 (K): N 115.790 115.790 117.033 -1.243 RESID 29 (K): HA 4.234 4.234 4.402 -0.168 RESID 29 (K): C 176.666 176.666 176.603 0.063 RESID 29 (K): CA 54.945 54.945 55.586 -0.641 RESID 29 (K): CB 31.441 31.441 32.409 -0.968 RESID 29 (K): H 7.663 7.663 7.695 -0.032 RESID 30 (G): N 107.767 107.767 108.444 -0.677 RESID 30 (G): C 174.014 174.014 174.729 -0.715 RESID 30 (G): CA 45.405 45.405 45.797 -0.392 RESID 30 (G): H 7.930 7.930 8.264 -0.334 RESID 31 (A): N 122.192 122.192 121.098 1.094 RESID 31 (A): HA 4.503 4.503 4.312 0.191 RESID 31 (A): C 176.691 176.691 177.105 -0.414 RESID 31 (A): CA 51.631 51.631 52.364 -0.733 RESID 31 (A): CB 19.938 19.938 20.247 -0.309 RESID 31 (A): H 7.844 7.844 7.579 0.265 RESID 32 (E): N 123.903 123.903 120.517 3.386 RESID 32 (E): HA 4.235 4.235 4.291 -0.056 RESID 32 (E): C 176.080 176.080 175.438 0.642 RESID 32 (E): CA 55.735 55.735 56.654 -0.919 RESID 32 (E): CB 29.777 29.777 30.793 -1.016 RESID 32 (E): H 8.337 8.337 8.428 -0.091 RESID 33 (F): N 116.634 116.634 114.001 2.633 RESID 33 (F): HA 5.232 5.232 4.994 0.238 RESID 33 (F): C 173.397 173.397 173.526 -0.129 RESID 33 (F): CA 55.221 55.221 56.718 -1.497 RESID 33 (F): CB 41.508 41.508 41.260 0.248 RESID 33 (F): H 7.640 7.640 7.496 0.144 RESID 34 (N): N 120.133 120.133 119.744 0.389 RESID 34 (N): HA 4.971 4.971 4.891 0.080 RESID 34 (N): C 173.199 173.199 174.149 -0.950 RESID 34 (N): CA 52.180 52.180 52.130 0.050 RESID 34 (N): CB 39.840 39.840 40.938 -1.098 RESID 34 (N): H 8.921 8.921 8.429 0.492 RESID 35 (E): N 126.204 126.204 123.874 2.330 RESID 35 (E): HA 5.178 5.178 4.942 0.236 RESID 35 (E): C 175.185 175.185 175.850 -0.665 RESID 35 (E): CA 54.551 54.551 56.241 -1.690 RESID 35 (E): CB 31.437 31.437 31.070 0.367 RESID 35 (E): H 8.758 8.758 8.668 0.090 RESID 36 (I): N 130.012 130.012 120.836 9.176 RESID 36 (I): HA 4.161 4.161 4.123 0.038 RESID 36 (I): C 174.987 174.987 174.403 0.584 RESID 36 (I): CA 60.183 60.183 60.007 0.176 RESID 36 (I): CB 40.273 40.273 40.781 -0.508 RESID 36 (I): H 9.080 9.080 7.970 1.110 RESID 37 (D): N 125.921 125.921 129.077 -3.156 RESID 37 (D): HA 5.002 5.002 4.629 0.373 RESID 37 (D): C 176.847 176.847 175.620 1.227 RESID 37 (D): CA 52.878 52.878 53.456 -0.578 RESID 37 (D): CB 39.290 39.290 40.523 -1.233 RESID 37 (D): H 8.515 8.515 8.562 -0.047 RESID 38 (A): N 130.525 130.525 127.389 3.136 RESID 38 (A): HA 4.658 4.658 4.431 0.227 RESID 38 (A): C 175.507 175.507 177.755 -2.248 RESID 38 (A): CA 51.920 51.920 51.810 0.110 RESID 38 (A): CB 20.612 20.612 20.214 0.398 RESID 38 (A): H 8.845 8.845 7.722 1.123 RESID 39 (S): N 111.653 111.653 111.918 -0.265 RESID 39 (S): HA 4.425 4.425 4.170 0.255 RESID 39 (S): C 176.988 176.988 174.391 2.597 RESID 39 (S): CA 59.504 59.504 59.127 0.377 RESID 39 (S): CB 64.768 64.768 62.642 2.126 RESID 39 (S): H 8.727 8.727 8.890 -0.163 RESID 40 (A): N 124.164 124.164 121.790 2.374 RESID 40 (A): HA 4.229 4.229 4.517 -0.288 RESID 40 (A): C 178.039 178.039 176.956 1.083 RESID 40 (A): CA 54.847 54.847 52.854 1.993 RESID 40 (A): CB 20.378 20.378 20.151 0.228 RESID 40 (A): H 7.543 7.543 8.359 -0.816 RESID 41 (T): N 106.060 106.060 113.672 -7.612 RESID 41 (T): HA 5.006 5.006 4.833 0.173 RESID 41 (T): C 173.200 173.200 173.038 0.162 RESID 41 (T): CA 57.856 57.856 58.717 -0.861 RESID 41 (T): CB 70.541 70.541 70.565 -0.024 RESID 41 (T): H 7.162 7.162 7.637 -0.475 RESID 42 (P): HA 4.325 4.325 4.477 -0.152 RESID 42 (P): C 179.534 179.534 177.803 1.731 RESID 42 (P): CA 64.807 64.807 64.518 0.289 RESID 42 (P): CB 31.741 31.741 32.023 -0.282 RESID 43 (E): N 118.723 118.723 119.710 -0.987 RESID 43 (E): HA 4.108 4.108 4.128 -0.020 RESID 43 (E): C 179.692 179.692 178.519 1.173 RESID 43 (E): CA 60.721 60.721 59.243 1.478 RESID 43 (E): CB 28.551 28.551 29.697 -1.146 RESID 43 (E): H 9.124 9.124 8.077 1.047 RESID 44 (L): N 121.970 121.970 118.931 3.039 RESID 44 (L): HA 4.340 4.340 4.134 0.206 RESID 44 (L): C 178.924 178.924 179.010 -0.086 RESID 44 (L): CA 57.472 57.472 57.769 -0.297 RESID 44 (L): CB 42.432 42.432 41.912 0.520 RESID 44 (L): H 7.838 7.838 7.702 0.136 RESID 45 (R): N 122.130 122.130 117.924 4.206 RESID 45 (R): HA 4.093 4.093 4.013 0.080 RESID 45 (R): C 178.955 178.955 178.485 0.470 RESID 45 (R): CA 60.124 60.124 58.964 1.160 RESID 45 (R): CB 30.147 30.147 29.380 0.767 RESID 45 (R): H 7.762 7.762 7.815 -0.053 RESID 46 (A): N 121.165 121.165 121.437 -0.272 RESID 46 (A): HA 4.136 4.136 4.197 -0.061 RESID 46 (A): C 179.912 179.912 179.566 0.346 RESID 46 (A): CA 54.945 54.945 54.675 0.271 RESID 46 (A): CB 17.712 17.712 18.137 -0.425 RESID 46 (A): H 8.160 8.160 7.688 0.472 RESID 47 (E): N 120.906 120.906 118.901 2.005 RESID 47 (E): HA 4.053 4.053 4.138 -0.085 RESID 47 (E): C 178.039 178.039 179.098 -1.059 RESID 47 (E): CA 59.500 59.500 59.171 0.329 RESID 47 (E): CB 29.811 29.811 29.740 0.071 RESID 47 (E): H 7.918 7.918 7.816 0.102 RESID 48 (M): N 118.645 118.645 117.007 1.638 RESID 48 (M): HA 2.897 2.897 4.097 -1.200 RESID 48 (M): C 180.282 180.282 177.907 2.375 RESID 48 (M): CA 59.540 59.540 58.157 1.383 RESID 48 (M): CB 33.502 33.502 32.311 1.191 RESID 48 (M): H 8.047 8.047 8.000 0.047 RESID 49 (Q): N 122.104 122.104 119.158 2.946 RESID 49 (Q): HA 4.339 4.339 4.006 0.333 RESID 49 (Q): C 178.780 178.780 179.074 -0.294 RESID 49 (Q): CA 58.744 58.744 59.016 -0.272 RESID 49 (Q): CB 28.238 28.238 27.952 0.286 RESID 49 (Q): H 8.237 8.237 7.677 0.560 RESID 50 (E): N 121.947 121.947 119.412 2.535 RESID 50 (E): HA 3.969 3.969 4.084 -0.115 RESID 50 (E): C 178.863 178.863 177.595 1.268 RESID 50 (E): CA 59.131 59.131 58.379 0.752 RESID 50 (E): CB 29.719 29.719 29.237 0.482 RESID 50 (E): H 8.659 8.659 8.098 0.561 RESID 51 (R): N 115.832 115.832 117.968 -2.136 RESID 51 (R): HA 4.060 4.060 4.441 -0.381 RESID 51 (R): C 177.748 177.748 176.254 1.494 RESID 51 (R): CA 58.480 58.480 54.708 3.772 RESID 51 (R): CB 31.158 31.158 29.321 1.837 RESID 51 (R): H 8.231 8.231 7.541 0.690 RESID 52 (S): N 109.790 109.790 115.664 -5.874 RESID 52 (S): HA 3.759 3.759 4.271 -0.512 RESID 52 (S): C 174.149 174.149 175.342 -1.193 RESID 52 (S): CA 58.883 58.883 59.260 -0.377 RESID 52 (S): CB 66.744 66.744 64.018 2.726 RESID 52 (S): H 8.032 8.032 7.482 0.550 RESID 53 (G): N 112.524 112.524 109.064 3.460 RESID 53 (G): C 173.690 173.690 173.124 0.566 RESID 53 (G): CA 46.093 46.093 44.294 1.799 RESID 53 (G): H 8.239 8.239 8.462 -0.223 RESID 54 (R): N 119.453 119.453 120.944 -1.491 RESID 54 (R): HA 4.653 4.653 3.935 0.718 RESID 54 (R): C 174.144 174.144 175.295 -1.151 RESID 54 (R): CA 54.660 54.660 56.059 -1.399 RESID 54 (R): CB 35.255 35.255 29.171 6.084 RESID 54 (R): H 8.309 8.309 8.468 -0.159 RESID 55 (N): N 112.521 112.521 119.235 -6.714 RESID 55 (N): HA 4.693 4.693 4.690 0.003 RESID 55 (N): C 175.197 175.197 174.859 0.338 RESID 55 (N): CA 51.681 51.681 52.513 -0.832 RESID 55 (N): CB 39.468 39.468 38.076 1.392 RESID 55 (N): H 8.154 8.154 8.403 -0.249 RESID 56 (T): N 107.919 107.919 113.874 -5.955 RESID 56 (T): HA 4.356 4.356 4.329 0.027 RESID 56 (T): C 172.477 172.477 173.898 -1.421 RESID 56 (T): CA 59.438 59.438 63.105 -3.667 RESID 56 (T): CB 70.636 70.636 69.494 1.142 RESID 56 (T): H 6.778 6.778 7.371 -0.593 RESID 57 (F): N 117.789 117.789 116.815 0.974 RESID 57 (F): HA 4.725 4.725 5.074 -0.349 RESID 57 (F): C 174.241 174.241 172.848 1.393 RESID 57 (F): CA 55.088 55.088 52.671 2.417 RESID 57 (F): CB 43.506 43.506 38.516 4.990 RESID 57 (F): H 8.469 8.469 6.952 1.517 RESID 58 (P): HA 5.613 5.613 4.607 1.006 RESID 58 (P): C 177.062 177.062 176.049 1.013 RESID 58 (P): CA 63.182 63.182 62.721 0.461 RESID 58 (P): CB 36.461 36.461 33.113 3.348 RESID 59 (Q): N 112.113 112.113 117.108 -4.995 RESID 59 (Q): HA 4.820 4.820 5.059 -0.239 RESID 59 (Q): C 175.655 175.655 175.758 -0.103 RESID 59 (Q): CA 55.168 55.168 53.786 1.382 RESID 59 (Q): CB 31.479 31.479 30.253 1.226 RESID 59 (Q): H 8.041 8.041 8.244 -0.203 RESID 60 (I): N 123.134 123.134 125.181 -2.047 RESID 60 (I): HA 4.958 4.958 4.715 0.243 RESID 60 (I): C 174.350 174.350 174.949 -0.599 RESID 60 (I): CA 61.174 61.174 59.429 1.745 RESID 60 (I): CB 40.828 40.828 37.287 3.541 RESID 60 (I): H 8.940 8.940 8.039 0.901 RESID 61 (F): N 128.163 128.163 128.714 -0.551 RESID 61 (F): HA 5.393 5.393 4.908 0.485 RESID 61 (F): C 174.659 174.659 175.042 -0.383 RESID 61 (F): CA 56.646 56.646 56.370 0.276 RESID 61 (F): CB 41.735 41.735 41.430 0.305 RESID 61 (F): H 9.645 9.645 9.138 0.507 RESID 62 (I): N 122.592 122.592 122.070 0.522 RESID 62 (I): HA 4.630 4.630 4.588 0.042 RESID 62 (I): C 175.360 175.360 175.425 -0.065 RESID 62 (I): CA 61.008 61.008 59.819 1.189 RESID 62 (I): CB 39.569 39.569 37.342 2.227 RESID 62 (I): H 9.066 9.066 7.776 1.290 RESID 63 (G): N 116.263 116.263 118.102 -1.839 RESID 63 (G): C 175.630 175.630 174.706 0.924 RESID 63 (G): CA 47.253 47.253 46.487 0.766 RESID 63 (G): H 9.307 9.307 8.258 1.049 RESID 64 (S): N 122.053 122.053 119.606 2.447 RESID 64 (S): HA 4.566 4.566 4.643 -0.077 RESID 64 (S): C 173.891 173.891 172.742 1.149 RESID 64 (S): CA 59.071 59.071 57.804 1.267 RESID 64 (S): CB 63.895 63.895 64.324 -0.429 RESID 64 (S): H 9.236 9.236 8.187 1.049 RESID 65 (V): N 124.553 124.553 120.457 4.096 RESID 65 (V): HA 4.077 4.077 4.186 -0.109 RESID 65 (V): C 175.294 175.294 173.786 1.508 RESID 65 (V): CA 62.735 62.735 60.812 1.923 RESID 65 (V): CB 33.078 33.078 35.508 -2.430 RESID 65 (V): H 8.494 8.494 7.024 1.470 RESID 66 (H): N 102.561 102.561 123.973 -21.412 RESID 66 (H): HA 4.362 4.362 4.550 -0.188 RESID 66 (H): CA 54.613 54.613 55.651 -1.038 RESID 66 (H): CB 30.941 30.941 31.238 -0.297 RESID 66 (H): H 8.966 8.966 8.441 0.525 RESID 67 (V): N 130.151 130.151 123.842 6.309 RESID 67 (V): HA 3.430 3.430 4.393 -0.963 RESID 67 (V): C 174.677 174.677 176.003 -1.326 RESID 67 (V): CA 64.029 64.029 60.859 3.170 RESID 67 (V): CB 32.426 32.426 35.300 -2.874 RESID 67 (V): H 8.214 8.214 7.648 0.566 RESID 68 (G): N 102.768 102.768 112.542 -9.774 RESID 68 (G): C 173.023 173.023 174.201 -1.178 RESID 68 (G): CA 43.780 43.780 47.294 -3.514 RESID 68 (G): H 6.436 6.436 9.148 -2.712 RESID 69 (G): N 110.061 110.061 105.663 4.398 RESID 69 (G): C 175.375 175.375 173.990 1.385 RESID 69 (G): CA 43.923 43.923 44.507 -0.584 RESID 69 (G): H 9.004 9.004 7.144 1.860 RESID 70 (S): N 113.592 113.592 116.345 -2.753 RESID 70 (S): HA 3.894 3.894 3.991 -0.097 RESID 70 (S): CA 62.816 62.816 61.608 1.208 RESID 70 (S): H 8.088 8.088 8.660 -0.572 RESID 71 (D): HA 4.404 4.404 4.065 0.339 RESID 71 (D): C 179.115 179.115 178.024 1.091 RESID 71 (D): CA 57.610 57.610 57.351 0.259 RESID 71 (D): CB 39.325 39.325 40.457 -1.132 RESID 72 (D): N 119.325 119.325 119.366 -0.041 RESID 72 (D): HA 4.346 4.346 4.520 -0.174 RESID 72 (D): C 177.816 177.816 178.443 -0.627 RESID 72 (D): CA 57.213 57.213 56.163 1.050 RESID 72 (D): CB 41.409 41.409 41.095 0.314 RESID 72 (D): H 7.232 7.232 7.424 -0.192 RESID 73 (L): N 121.336 121.336 121.131 0.205 RESID 73 (L): HA 3.773 3.773 3.952 -0.179 RESID 73 (L): C 177.957 177.957 178.686 -0.729 RESID 73 (L): CA 58.354 58.354 57.904 0.450 RESID 73 (L): CB 42.176 42.176 41.976 0.200 RESID 73 (L): H 7.789 7.789 8.354 -0.565 RESID 74 (Y): N 116.570 116.570 118.301 -1.731 RESID 74 (Y): HA 3.749 3.749 4.203 -0.454 RESID 74 (Y): C 178.275 178.275 177.805 0.470 RESID 74 (Y): CA 62.698 62.698 60.391 2.307 RESID 74 (Y): CB 37.511 37.511 37.465 0.046 RESID 74 (Y): H 8.318 8.318 8.210 0.108 RESID 75 (A): N 122.593 122.593 122.626 -0.033 RESID 75 (A): HA 4.255 4.255 3.976 0.279 RESID 75 (A): C 180.162 180.162 179.344 0.818 RESID 75 (A): CA 55.603 55.603 55.222 0.381 RESID 75 (A): CB 17.629 17.629 18.228 -0.599 RESID 75 (A): H 8.082 8.082 7.357 0.725 RESID 76 (L): N 116.647 116.647 118.313 -1.666 RESID 76 (L): HA 4.055 4.055 3.855 0.200 RESID 76 (L): C 179.538 179.538 179.561 -0.023 RESID 76 (L): CA 57.856 57.856 57.896 -0.040 RESID 76 (L): CB 42.677 42.677 41.349 1.328 RESID 76 (L): H 7.389 7.389 8.030 -0.641 RESID 77 (E): N 121.342 121.342 118.312 3.030 RESID 77 (E): HA 4.597 4.597 3.980 0.617 RESID 77 (E): C 179.674 179.674 178.635 1.039 RESID 77 (E): CA 58.031 58.031 59.366 -1.335 RESID 77 (E): CB 28.117 28.117 29.040 -0.923 RESID 77 (E): H 7.461 7.461 7.939 -0.478 RESID 78 (D): N 123.339 123.339 118.789 4.550 RESID 78 (D): HA 4.451 4.451 4.493 -0.042 RESID 78 (D): C 178.412 178.412 178.044 0.368 RESID 78 (D): CA 57.470 57.470 56.460 1.010 RESID 78 (D): CB 40.544 40.544 41.009 -0.465 RESID 78 (D): H 8.650 8.650 7.665 0.985 RESID 79 (E): N 115.360 115.360 117.679 -2.319 RESID 79 (E): HA 4.332 4.332 4.236 0.096 RESID 79 (E): C 176.861 176.861 177.969 -1.108 RESID 79 (E): CA 56.315 56.315 57.171 -0.856 RESID 79 (E): CB 30.701 30.701 30.347 0.354 RESID 79 (E): H 7.791 7.791 7.895 -0.104 RESID 80 (G): N 108.851 108.851 107.179 1.672 RESID 80 (G): C 176.085 176.085 174.234 1.851 RESID 80 (G): CA 46.241 46.241 44.825 1.416 RESID 80 (G): H 8.078 8.078 8.416 -0.338 RESID 81 (K): N 116.858 116.858 119.609 -2.751 RESID 81 (K): HA 4.445 4.445 4.632 -0.187 RESID 81 (K): C 176.789 176.789 176.261 0.528 RESID 81 (K): CA 56.568 56.568 55.194 1.374 RESID 81 (K): CB 36.004 36.004 32.828 3.175 RESID 81 (K): H 8.216 8.216 8.327 -0.111 RESID 82 (L): N 122.543 122.543 116.919 5.624 RESID 82 (L): HA 4.041 4.041 4.321 -0.280 RESID 82 (L): C 177.466 177.466 177.762 -0.296 RESID 82 (L): CA 57.497 57.497 57.310 0.187 RESID 82 (L): CB 40.489 40.489 41.733 -1.244 RESID 82 (L): H 7.516 7.516 7.800 -0.284 RESID 83 (D): N 119.643 119.643 122.033 -2.390 RESID 83 (D): HA 4.306 4.306 4.287 0.019 RESID 83 (D): C 178.744 178.744 178.525 0.219 RESID 83 (D): CA 58.738 58.738 58.171 0.567 RESID 83 (D): CB 39.954 39.954 39.787 0.167 RESID 83 (D): H 8.662 8.662 8.535 0.127 RESID 84 (S): N 113.208 113.208 114.393 -1.185 RESID 84 (S): HA 4.266 4.266 4.243 0.023 RESID 84 (S): C 177.581 177.581 176.131 1.450 RESID 84 (S): CA 61.483 61.483 61.572 -0.089 RESID 84 (S): CB 62.667 62.667 63.072 -0.405 RESID 84 (S): H 8.425 8.425 8.383 0.042 RESID 85 (L): N 126.393 126.393 122.404 3.989 RESID 85 (L): HA 4.355 4.355 4.094 0.261 RESID 85 (L): C 178.692 178.692 177.466 1.226 RESID 85 (L): CA 58.409 58.409 57.897 0.513 RESID 85 (L): CB 41.515 41.515 42.137 -0.622 RESID 85 (L): H 7.577 7.577 7.386 0.191 RESID 86 (L): N 117.833 117.833 113.222 4.611 RESID 86 (L): HA 3.883 3.883 4.409 -0.526 RESID 86 (L): C 177.470 177.470 178.386 -0.916 RESID 86 (L): CA 57.781 57.781 56.508 1.273 RESID 86 (L): CB 41.802 41.802 41.623 0.179 RESID 86 (L): H 8.406 8.406 8.307 0.099 RESID 87 (K): N 113.997 113.997 117.719 -3.722 RESID 87 (K): HA 4.389 4.389 4.271 0.118 RESID 87 (K): C 178.282 178.282 177.305 0.977 RESID 87 (K): CA 58.334 58.334 58.108 0.226 RESID 87 (K): CB 33.913 33.913 33.743 0.170 RESID 87 (K): H 7.548 7.548 8.007 -0.459 RESID 88 (T): N 106.050 106.050 106.500 -0.450 RESID 88 (T): HA 4.545 4.545 4.524 0.021 RESID 88 (T): C 176.566 176.566 173.900 2.666 RESID 88 (T): CA 62.396 62.396 62.299 0.097 RESID 88 (T): CB 72.438 72.438 71.412 1.026 RESID 88 (T): H 8.178 8.178 7.987 0.191 RESID 89 (G): N 112.811 112.811 112.280 0.531 RESID 89 (G): C 171.985 171.985 173.272 -1.287 RESID 89 (G): CA 46.816 46.816 45.159 1.657 RESID 89 (G): H 9.153 9.153 8.440 0.713 RESID 90 (K): N 117.650 117.650 120.084 -2.434 RESID 90 (K): HA 4.510 4.510 4.581 -0.071 RESID 90 (K): C 174.330 174.330 176.713 -2.383 RESID 90 (K): CA 54.609 54.609 55.197 -0.588 RESID 90 (K): CB 35.701 35.701 33.738 1.963 RESID 90 (K): H 7.940 7.940 7.374 0.566 RESID 91 (L): N 123.149 123.149 123.210 -0.061 RESID 91 (L): HA 4.469 4.469 4.367 0.102 RESID 91 (L): C 175.848 175.848 177.575 -1.727 RESID 91 (L): CA 54.600 54.600 56.512 -1.912 RESID 91 (L): CB 43.011 43.011 41.696 1.315 RESID 91 (L): H 8.501 8.501 8.421 0.080 N HA C CA CB H RESID 4 (S): 1.850 -0.512 0.639 1.211 -0.542 -0.034 RESID 5 (M): 3.989 -0.142 1.384 1.147 -1.161 0.047 RESID 6 (V): 0.421 -0.328 -0.340 1.487 -0.513 -0.324 RESID 7 (D): 2.037 -0.276 0.348 1.744 -1.677 0.049 RESID 8 (V): 0.986 0.269 -1.183 -0.935 0.591 0.120 RESID 9 (I): 5.445 0.297 0.096 -0.744 -1.514 0.645 RESID 10 (I): 1.462 0.192 -0.851 -0.210 -0.927 -0.237 RESID 11 (Y): 0.907 0.965 2.136 -0.757 1.660 0.459 RESID 12 (T): -4.629 1.227 -0.214 -0.899 1.575 1.350 RESID 13 (R): -6.254 0.373 -1.869 -2.121 1.400 0.307 RESID 14 (P): ----- -0.346 0.872 -4.814 -0.694 ----- RESID 15 (G): -2.942 ----- 0.003 0.454 ----- 0.041 RESID 16 (C): -0.043 0.457 2.600 -4.159 4.199 -1.120 RESID 17 (P): ----- 0.072 1.821 1.250 0.062 ----- RESID 18 (Y): 3.137 0.186 1.491 0.655 -0.214 -0.246 RESID 19 (C): 7.963 -0.121 2.264 5.709 4.469 -0.847 RESID 20 (A): -1.367 0.045 1.302 1.492 -1.379 -1.302 RESID 21 (R): -0.411 0.027 ----- -1.482 0.874 -0.394 RESID 22 (A): 2.952 -0.038 -1.558 0.485 1.154 -0.745 RESID 23 (K): -2.331 -0.254 -0.792 2.417 -0.327 0.457 RESID 24 (A): -2.386 0.172 0.798 -0.078 -0.332 -0.015 RESID 25 (L): 0.013 0.304 -0.824 -0.214 -1.128 -0.880 RESID 26 (L): 1.302 -0.158 -0.113 1.100 -0.074 -0.236 RESID 27 (A): 1.474 0.029 3.989 1.878 -0.687 1.068 RESID 28 (R): 1.971 -0.034 0.818 1.040 -0.944 0.206 RESID 29 (K): -1.243 -0.168 0.063 -0.641 -0.968 -0.032 RESID 30 (G): -0.677 ----- -0.715 -0.392 ----- -0.334 RESID 31 (A): 1.094 0.191 -0.414 -0.733 -0.309 0.265 RESID 32 (E): 3.386 -0.056 0.642 -0.919 -1.016 -0.091 RESID 33 (F): 2.633 0.238 -0.129 -1.497 0.248 0.144 RESID 34 (N): 0.389 0.080 -0.950 0.050 -1.098 0.492 RESID 35 (E): 2.330 0.236 -0.665 -1.690 0.367 0.090 RESID 36 (I): 9.176 0.038 0.584 0.176 -0.508 1.110 RESID 37 (D): -3.156 0.373 1.227 -0.578 -1.233 -0.047 RESID 38 (A): 3.136 0.227 -2.248 0.110 0.398 1.123 RESID 39 (S): -0.265 0.255 2.597 0.377 2.126 -0.163 RESID 40 (A): 2.374 -0.288 1.083 1.993 0.228 -0.816 RESID 41 (T): -7.612 0.173 0.162 -0.861 -0.024 -0.475 RESID 42 (P): ----- -0.152 1.731 0.289 -0.282 ----- RESID 43 (E): -0.987 -0.020 1.173 1.478 -1.146 1.047 RESID 44 (L): 3.039 0.206 -0.086 -0.297 0.520 0.136 RESID 45 (R): 4.206 0.080 0.470 1.160 0.767 -0.053 RESID 46 (A): -0.272 -0.061 0.346 0.271 -0.425 0.472 RESID 47 (E): 2.005 -0.085 -1.059 0.329 0.071 0.102 RESID 48 (M): 1.638 -1.200 2.375 1.383 1.191 0.047 RESID 49 (Q): 2.946 0.333 -0.294 -0.272 0.286 0.560 RESID 50 (E): 2.535 -0.115 1.268 0.752 0.482 0.561 RESID 51 (R): -2.136 -0.381 1.494 3.772 1.837 0.690 RESID 52 (S): -5.874 -0.512 -1.193 -0.377 2.726 0.550 RESID 53 (G): 3.460 ----- 0.566 1.799 ----- -0.223 RESID 54 (R): -1.491 0.718 -1.151 -1.399 6.084 -0.159 RESID 55 (N): -6.714 0.003 0.338 -0.832 1.392 -0.249 RESID 56 (T): -5.955 0.027 -1.421 -3.667 1.142 -0.593 RESID 57 (F): 0.974 -0.349 1.393 2.417 4.990 1.517 RESID 58 (P): ----- 1.006 1.013 0.461 3.348 ----- RESID 59 (Q): -4.995 -0.239 -0.103 1.382 1.226 -0.203 RESID 60 (I): -2.047 0.243 -0.599 1.745 3.541 0.901 RESID 61 (F): -0.551 0.485 -0.383 0.276 0.305 0.507 RESID 62 (I): 0.522 0.042 -0.065 1.189 2.227 1.290 RESID 63 (G): -1.839 ----- 0.924 0.766 ----- 1.049 RESID 64 (S): 2.447 -0.077 1.149 1.267 -0.429 1.049 RESID 65 (V): 4.096 -0.109 1.508 1.923 -2.430 1.470 RESID 66 (H): -21.412 -0.188 ----- -1.038 -0.297 0.525 RESID 67 (V): 6.309 -0.963 -1.326 3.170 -2.874 0.566 RESID 68 (G): -9.774 ----- -1.178 -3.514 ----- -2.712 RESID 69 (G): 4.398 ----- 1.385 -0.584 ----- 1.860 RESID 70 (S): -2.753 -0.097 ----- 1.208 ----- -0.572 RESID 71 (D): ----- 0.339 1.091 0.259 -1.132 ----- RESID 72 (D): -0.041 -0.174 -0.627 1.050 0.314 -0.192 RESID 73 (L): 0.205 -0.179 -0.729 0.450 0.200 -0.565 RESID 74 (Y): -1.731 -0.454 0.470 2.307 0.046 0.108 RESID 75 (A): -0.033 0.279 0.818 0.381 -0.599 0.725 RESID 76 (L): -1.666 0.200 -0.023 -0.040 1.328 -0.641 RESID 77 (E): 3.030 0.617 1.039 -1.335 -0.923 -0.478 RESID 78 (D): 4.550 -0.042 0.368 1.010 -0.465 0.985 RESID 79 (E): -2.319 0.096 -1.108 -0.856 0.354 -0.104 RESID 80 (G): 1.672 ----- 1.851 1.416 ----- -0.338 RESID 81 (K): -2.751 -0.187 0.528 1.374 3.175 -0.111 RESID 82 (L): 5.624 -0.280 -0.296 0.187 -1.244 -0.284 RESID 83 (D): -2.390 0.019 0.219 0.567 0.167 0.127 RESID 84 (S): -1.185 0.023 1.450 -0.089 -0.405 0.042 RESID 85 (L): 3.989 0.261 1.226 0.513 -0.622 0.191 RESID 86 (L): 4.611 -0.526 -0.916 1.273 0.179 0.099 RESID 87 (K): -3.722 0.118 0.977 0.226 0.170 -0.459 RESID 88 (T): -0.450 0.021 2.666 0.097 1.026 0.191 RESID 89 (G): 0.531 ----- -1.287 1.657 ----- 0.713 RESID 90 (K): -2.434 -0.071 -2.383 -0.588 1.963 0.566 RESID 91 (L): -0.061 0.102 -1.727 -1.912 1.315 0.080 DATA CS_STAT_INFO N RMS: 4.141 ppm Count: 84 Average Difference: -0.084 +/- 4.165 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 97 Average Difference: -0.080 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.267 ppm Count: 86 Average Difference: -0.315 +/- 1.234 ppm DATA CS_STAT_INFO CA RMS: 1.597 ppm Count: 89 Average Difference: -0.279 +/- 1.582 ppm DATA CS_STAT_INFO CB RMS: 1.665 ppm Count: 79 Average Difference: -0.395 +/- 1.627 ppm DATA CS_STAT_INFO HN RMS: 0.709 ppm Count: 84 Average Difference: -0.134 +/- 0.700 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.312 110.312 109.031 1.281 RESID 3 (G): C 174.169 174.169 173.515 0.654 RESID 3 (G): CA 45.475 45.475 44.351 1.124 RESID 3 (G): H 8.679 8.679 8.211 0.468 RESID 4 (S): N 115.617 115.617 114.524 1.093 RESID 4 (S): HA 4.499 4.499 4.845 -0.345 RESID 4 (S): C 174.408 174.408 173.380 1.028 RESID 4 (S): CA 58.541 58.541 57.570 0.971 RESID 4 (S): CB 63.920 63.920 63.789 0.131 RESID 4 (S): H 8.237 8.237 8.262 -0.025 RESID 5 (M): N 121.390 121.390 120.507 0.883 RESID 5 (M): HA 4.702 4.702 4.769 -0.067 RESID 5 (M): C 176.122 176.122 174.456 1.666 RESID 5 (M): CA 55.600 55.600 54.864 0.736 RESID 5 (M): CB 34.357 34.357 34.033 0.324 RESID 5 (M): H 8.309 8.309 8.206 0.103 RESID 6 (V): N 117.990 117.990 118.494 -0.504 RESID 6 (V): HA 4.201 4.201 4.379 -0.178 RESID 6 (V): C 174.450 174.450 174.565 -0.115 RESID 6 (V): CA 61.418 61.418 61.435 -0.017 RESID 6 (V): CB 32.585 32.585 32.279 0.306 RESID 6 (V): H 8.175 8.175 8.272 -0.097 RESID 7 (D): N 121.785 121.785 119.379 2.406 RESID 7 (D): HA 4.568 4.568 4.826 -0.258 RESID 7 (D): C 175.866 175.866 174.618 1.248 RESID 7 (D): CA 55.168 55.168 53.661 1.507 RESID 7 (D): CB 41.599 41.599 44.589 -2.990 RESID 7 (D): H 8.332 8.332 8.296 0.036 RESID 8 (V): N 124.023 124.023 121.873 2.150 RESID 8 (V): HA 4.998 4.998 4.967 0.031 RESID 8 (V): C 174.859 174.859 175.820 -0.961 RESID 8 (V): CA 61.461 61.461 62.602 -1.141 RESID 8 (V): CB 33.321 33.321 32.661 0.660 RESID 8 (V): H 8.658 8.658 8.598 0.060 RESID 9 (I): N 129.744 129.744 127.596 2.148 RESID 9 (I): HA 5.011 5.011 4.533 0.478 RESID 9 (I): C 174.323 174.323 173.980 0.343 RESID 9 (I): CA 59.697 59.697 60.406 -0.709 RESID 9 (I): CB 41.279 41.279 42.483 -1.204 RESID 9 (I): H 9.306 9.306 9.145 0.161 RESID 10 (I): N 123.657 123.657 122.432 1.225 RESID 10 (I): HA 5.399 5.399 5.266 0.133 RESID 10 (I): C 173.066 173.066 173.897 -0.831 RESID 10 (I): CA 58.489 58.489 58.799 -0.310 RESID 10 (I): CB 41.797 41.797 42.569 -0.772 RESID 10 (I): H 8.734 8.734 8.866 -0.132 RESID 11 (Y): N 128.973 128.973 128.244 0.729 RESID 11 (Y): HA 5.687 5.687 4.802 0.885 RESID 11 (Y): C 176.756 176.756 174.651 2.105 RESID 11 (Y): CA 57.408 57.408 57.923 -0.515 RESID 11 (Y): CB 40.284 40.284 38.538 1.746 RESID 11 (Y): H 9.292 9.292 8.866 0.426 RESID 12 (T): N 112.725 112.725 115.220 -2.495 RESID 12 (T): HA 5.732 5.732 4.524 1.208 RESID 12 (T): C 172.866 172.866 173.333 -0.467 RESID 12 (T): CA 59.671 59.671 61.001 -1.329 RESID 12 (T): CB 72.735 72.735 70.736 1.999 RESID 12 (T): H 9.253 9.253 7.831 1.422 RESID 13 (R): N 116.857 116.857 121.641 -4.784 RESID 13 (R): HA 4.785 4.785 4.396 0.389 RESID 13 (R): C 173.407 173.407 175.804 -2.397 RESID 13 (R): CA 53.254 53.254 55.911 -2.657 RESID 13 (R): CB 31.597 31.597 29.579 2.018 RESID 13 (R): H 8.695 8.695 8.354 0.341 RESID 14 (P): HA 4.161 4.161 4.376 -0.215 RESID 14 (P): C 177.642 177.642 176.629 1.013 RESID 14 (P): CA 57.978 57.978 63.381 -5.403 RESID 14 (P): CB 30.197 30.197 32.424 -2.227 RESID 15 (G): N 108.958 108.958 107.132 1.826 RESID 15 (G): C 173.520 173.520 173.175 0.345 RESID 15 (G): CA 46.033 46.033 45.095 0.938 RESID 15 (G): H 8.534 8.534 7.691 0.843 RESID 16 (C): N 122.701 122.701 122.776 -0.075 RESID 16 (C): HA 5.035 5.035 4.417 0.618 RESID 16 (C): C 175.994 175.994 173.144 2.850 RESID 16 (C): CA 55.218 55.218 59.905 -4.687 RESID 16 (C): CB 31.714 31.714 27.136 4.578 RESID 16 (C): H 7.476 7.476 8.842 -1.366 RESID 17 (P): HA 4.340 4.340 4.460 -0.120 RESID 17 (P): C 178.531 178.531 177.515 1.016 RESID 17 (P): CA 64.531 64.531 62.739 1.792 RESID 17 (P): CB 32.140 32.140 32.151 -0.011 RESID 18 (Y): N 121.799 121.799 118.433 3.366 RESID 18 (Y): HA 4.422 4.422 4.614 -0.192 RESID 18 (Y): C 178.508 178.508 176.527 1.981 RESID 18 (Y): CA 61.076 61.076 57.974 3.102 RESID 18 (Y): CB 38.433 38.433 36.420 2.013 RESID 18 (Y): H 8.148 8.148 8.956 -0.808 RESID 19 (C): N 122.966 122.966 116.559 6.407 RESID 19 (C): HA 4.002 4.002 4.633 -0.631 RESID 19 (C): C 177.642 177.642 175.855 1.787 RESID 19 (C): CA 64.471 64.471 57.070 7.401 RESID 19 (C): CB 31.017 31.017 28.196 2.821 RESID 19 (C): H 7.833 7.833 7.817 0.016 RESID 20 (A): N 121.738 121.738 124.206 -2.468 RESID 20 (A): HA 4.150 4.150 3.946 0.204 RESID 20 (A): C 180.531 180.531 179.241 1.290 RESID 20 (A): CA 55.584 55.584 54.921 0.663 RESID 20 (A): CB 18.029 18.029 18.265 -0.236 RESID 20 (A): H 7.080 7.080 8.167 -1.087 RESID 21 (R): N 119.812 119.812 118.355 1.457 RESID 21 (R): HA 4.242 4.242 4.110 0.132 RESID 21 (R): CA 57.925 57.925 59.315 -1.390 RESID 21 (R): CB 29.868 29.868 29.459 0.409 RESID 21 (R): H 8.039 8.039 7.955 0.084 RESID 22 (A): N 124.459 124.459 121.252 3.207 RESID 22 (A): HA 4.140 4.140 3.867 0.273 RESID 22 (A): C 178.267 178.267 179.803 -1.536 RESID 22 (A): CA 55.671 55.671 54.993 0.678 RESID 22 (A): CB 19.225 19.225 17.940 1.285 RESID 22 (A): H 7.768 7.768 7.855 -0.087 RESID 23 (K): N 116.014 116.014 117.298 -1.284 RESID 23 (K): HA 3.301 3.301 3.516 -0.215 RESID 23 (K): C 177.995 177.995 178.682 -0.687 RESID 23 (K): CA 60.722 60.722 57.576 3.146 RESID 23 (K): CB 31.650 31.650 31.510 0.140 RESID 23 (K): H 7.984 7.984 7.274 0.710 RESID 24 (A): N 120.042 120.042 122.669 -2.627 RESID 24 (A): HA 4.210 4.210 4.051 0.159 RESID 24 (A): C 180.610 180.610 179.787 0.823 RESID 24 (A): CA 54.865 54.865 55.002 -0.137 RESID 24 (A): CB 17.936 17.936 18.187 -0.251 RESID 24 (A): H 8.040 8.040 8.088 -0.048 RESID 25 (L): N 119.514 119.514 119.160 0.354 RESID 25 (L): HA 4.152 4.152 4.027 0.125 RESID 25 (L): C 177.834 177.834 178.626 -0.792 RESID 25 (L): CA 57.688 57.688 57.459 0.229 RESID 25 (L): CB 40.735 40.735 41.540 -0.805 RESID 25 (L): H 7.150 7.150 7.369 -0.219 RESID 26 (L): N 117.253 117.253 116.806 0.447 RESID 26 (L): HA 3.753 3.753 3.855 -0.102 RESID 26 (L): C 178.553 178.553 178.277 0.276 RESID 26 (L): CA 58.475 58.475 57.465 1.010 RESID 26 (L): CB 41.064 41.064 41.334 -0.270 RESID 26 (L): H 7.576 7.576 7.567 0.009 RESID 27 (A): N 119.606 119.606 118.275 1.331 RESID 27 (A): HA 4.341 4.341 4.385 -0.044 RESID 27 (A): C 182.219 182.219 179.602 2.617 RESID 27 (A): CA 55.326 55.326 53.640 1.686 RESID 27 (A): CB 18.108 18.108 18.642 -0.534 RESID 27 (A): H 8.629 8.629 7.772 0.857 RESID 28 (R): N 121.081 121.081 121.178 -0.097 RESID 28 (R): HA 4.165 4.165 4.233 -0.068 RESID 28 (R): C 178.659 178.659 177.376 1.283 RESID 28 (R): CA 59.181 59.181 57.901 1.280 RESID 28 (R): CB 29.920 29.920 30.490 -0.570 RESID 28 (R): H 7.992 7.992 7.942 0.050 RESID 29 (K): N 115.790 115.790 116.550 -0.760 RESID 29 (K): HA 4.234 4.234 4.531 -0.297 RESID 29 (K): C 176.666 176.666 176.467 0.199 RESID 29 (K): CA 54.945 54.945 55.604 -0.659 RESID 29 (K): CB 31.441 31.441 32.174 -0.733 RESID 29 (K): H 7.663 7.663 7.605 0.058 RESID 30 (G): N 107.767 107.767 109.057 -1.290 RESID 30 (G): C 174.014 174.014 174.976 -0.962 RESID 30 (G): CA 45.405 45.405 45.887 -0.482 RESID 30 (G): H 7.930 7.930 7.473 0.457 RESID 31 (A): N 122.192 122.192 122.156 0.036 RESID 31 (A): HA 4.503 4.503 4.214 0.289 RESID 31 (A): C 176.691 176.691 177.014 -0.323 RESID 31 (A): CA 51.631 51.631 52.061 -0.430 RESID 31 (A): CB 19.938 19.938 20.296 -0.358 RESID 31 (A): H 7.844 7.844 7.949 -0.105 RESID 32 (E): N 123.903 123.903 118.960 4.943 RESID 32 (E): HA 4.235 4.235 4.520 -0.285 RESID 32 (E): C 176.080 176.080 174.928 1.152 RESID 32 (E): CA 55.735 55.735 55.882 -0.147 RESID 32 (E): CB 29.777 29.777 31.391 -1.614 RESID 32 (E): H 8.337 8.337 8.527 -0.190 RESID 33 (F): N 116.634 116.634 113.952 2.682 RESID 33 (F): HA 5.232 5.232 5.111 0.121 RESID 33 (F): C 173.397 173.397 173.466 -0.069 RESID 33 (F): CA 55.221 55.221 56.753 -1.532 RESID 33 (F): CB 41.508 41.508 40.994 0.514 RESID 33 (F): H 7.640 7.640 7.658 -0.018 RESID 34 (N): N 120.133 120.133 120.016 0.117 RESID 34 (N): HA 4.971 4.971 4.874 0.097 RESID 34 (N): C 173.199 173.199 174.195 -0.996 RESID 34 (N): CA 52.180 52.180 52.331 -0.151 RESID 34 (N): CB 39.840 39.840 41.044 -1.204 RESID 34 (N): H 8.921 8.921 8.482 0.439 RESID 35 (E): N 126.204 126.204 124.536 1.668 RESID 35 (E): HA 5.178 5.178 5.093 0.085 RESID 35 (E): C 175.185 175.185 176.132 -0.947 RESID 35 (E): CA 54.551 54.551 55.837 -1.286 RESID 35 (E): CB 31.437 31.437 31.081 0.356 RESID 35 (E): H 8.758 8.758 8.674 0.084 RESID 36 (I): N 130.012 130.012 122.080 7.932 RESID 36 (I): HA 4.161 4.161 4.119 0.042 RESID 36 (I): C 174.987 174.987 174.506 0.481 RESID 36 (I): CA 60.183 60.183 59.911 0.272 RESID 36 (I): CB 40.273 40.273 40.280 -0.007 RESID 36 (I): H 9.080 9.080 7.887 1.193 RESID 37 (D): N 125.921 125.921 128.891 -2.970 RESID 37 (D): HA 5.002 5.002 4.596 0.406 RESID 37 (D): C 176.847 176.847 175.667 1.180 RESID 37 (D): CA 52.878 52.878 54.475 -1.597 RESID 37 (D): CB 39.290 39.290 40.298 -1.008 RESID 37 (D): H 8.515 8.515 8.553 -0.038 RESID 38 (A): N 130.525 130.525 126.335 4.190 RESID 38 (A): HA 4.658 4.658 4.477 0.181 RESID 38 (A): C 175.507 175.507 177.545 -2.038 RESID 38 (A): CA 51.920 51.920 51.589 0.331 RESID 38 (A): CB 20.612 20.612 20.639 -0.027 RESID 38 (A): H 8.845 8.845 7.912 0.933 RESID 39 (S): N 111.653 111.653 113.084 -1.431 RESID 39 (S): HA 4.425 4.425 4.198 0.227 RESID 39 (S): C 176.988 176.988 174.603 2.385 RESID 39 (S): CA 59.504 59.504 58.972 0.532 RESID 39 (S): CB 64.768 64.768 62.950 1.818 RESID 39 (S): H 8.727 8.727 8.877 -0.150 RESID 40 (A): N 124.164 124.164 121.070 3.094 RESID 40 (A): HA 4.229 4.229 4.510 -0.281 RESID 40 (A): C 178.039 178.039 177.039 1.000 RESID 40 (A): CA 54.847 54.847 52.978 1.869 RESID 40 (A): CB 20.378 20.378 19.951 0.427 RESID 40 (A): H 7.543 7.543 8.395 -0.852 RESID 41 (T): N 106.060 106.060 112.878 -6.818 RESID 41 (T): HA 5.006 5.006 4.831 0.175 RESID 41 (T): C 173.200 173.200 172.914 0.286 RESID 41 (T): CA 57.856 57.856 58.761 -0.905 RESID 41 (T): CB 70.541 70.541 70.319 0.222 RESID 41 (T): H 7.162 7.162 7.489 -0.327 RESID 42 (P): HA 4.325 4.325 4.458 -0.133 RESID 42 (P): C 179.534 179.534 178.017 1.517 RESID 42 (P): CA 64.807 64.807 64.622 0.185 RESID 42 (P): CB 31.741 31.741 32.157 -0.416 RESID 43 (E): N 118.723 118.723 118.777 -0.054 RESID 43 (E): HA 4.108 4.108 4.150 -0.042 RESID 43 (E): C 179.692 179.692 178.501 1.191 RESID 43 (E): CA 60.721 60.721 58.929 1.792 RESID 43 (E): CB 28.551 28.551 29.713 -1.162 RESID 43 (E): H 9.124 9.124 8.075 1.049 RESID 44 (L): N 121.970 121.970 119.424 2.546 RESID 44 (L): HA 4.340 4.340 4.375 -0.035 RESID 44 (L): C 178.924 178.924 179.069 -0.145 RESID 44 (L): CA 57.472 57.472 57.517 -0.045 RESID 44 (L): CB 42.432 42.432 42.082 0.350 RESID 44 (L): H 7.838 7.838 7.608 0.230 RESID 45 (R): N 122.130 122.130 117.682 4.448 RESID 45 (R): HA 4.093 4.093 3.982 0.111 RESID 45 (R): C 178.955 178.955 178.374 0.581 RESID 45 (R): CA 60.124 60.124 59.088 1.036 RESID 45 (R): CB 30.147 30.147 29.275 0.872 RESID 45 (R): H 7.762 7.762 7.761 0.001 RESID 46 (A): N 121.165 121.165 121.610 -0.445 RESID 46 (A): HA 4.136 4.136 4.091 0.045 RESID 46 (A): C 179.912 179.912 179.723 0.189 RESID 46 (A): CA 54.945 54.945 54.825 0.120 RESID 46 (A): CB 17.712 17.712 17.974 -0.262 RESID 46 (A): H 8.160 8.160 7.838 0.322 RESID 47 (E): N 120.906 120.906 119.136 1.770 RESID 47 (E): HA 4.053 4.053 3.942 0.112 RESID 47 (E): C 178.039 178.039 179.668 -1.629 RESID 47 (E): CA 59.500 59.500 59.667 -0.167 RESID 47 (E): CB 29.811 29.811 29.236 0.575 RESID 47 (E): H 7.918 7.918 7.698 0.220 RESID 48 (M): N 118.645 118.645 118.348 0.297 RESID 48 (M): HA 2.897 2.897 4.101 -1.204 RESID 48 (M): C 180.282 180.282 178.120 2.162 RESID 48 (M): CA 59.540 59.540 58.760 0.780 RESID 48 (M): CB 33.502 33.502 32.333 1.169 RESID 48 (M): H 8.047 8.047 7.569 0.478 RESID 49 (Q): N 122.104 122.104 119.198 2.906 RESID 49 (Q): HA 4.339 4.339 4.105 0.234 RESID 49 (Q): C 178.780 178.780 177.225 1.555 RESID 49 (Q): CA 58.744 58.744 58.501 0.243 RESID 49 (Q): CB 28.238 28.238 28.518 -0.280 RESID 49 (Q): H 8.237 8.237 8.042 0.195 RESID 50 (E): N 121.947 121.947 119.340 2.607 RESID 50 (E): HA 3.969 3.969 4.041 -0.072 RESID 50 (E): C 178.863 178.863 178.221 0.642 RESID 50 (E): CA 59.131 59.131 59.024 0.107 RESID 50 (E): CB 29.719 29.719 29.666 0.052 RESID 50 (E): H 8.659 8.659 7.786 0.873 RESID 51 (R): N 115.832 115.832 117.804 -1.972 RESID 51 (R): HA 4.060 4.060 4.278 -0.218 RESID 51 (R): C 177.748 177.748 177.124 0.624 RESID 51 (R): CA 58.480 58.480 56.313 2.167 RESID 51 (R): CB 31.158 31.158 30.512 0.645 RESID 51 (R): H 8.231 8.231 8.004 0.227 RESID 52 (S): N 109.790 109.790 113.560 -3.770 RESID 52 (S): HA 3.759 3.759 4.255 -0.496 RESID 52 (S): C 174.149 174.149 174.501 -0.352 RESID 52 (S): CA 58.883 58.883 58.996 -0.113 RESID 52 (S): CB 66.744 66.744 62.399 4.345 RESID 52 (S): H 8.032 8.032 8.007 0.025 RESID 53 (G): N 112.524 112.524 109.876 2.648 RESID 53 (G): C 173.690 173.690 174.507 -0.817 RESID 53 (G): CA 46.093 46.093 44.811 1.282 RESID 53 (G): H 8.239 8.239 8.477 -0.238 RESID 54 (R): N 119.453 119.453 120.913 -1.460 RESID 54 (R): HA 4.653 4.653 4.161 0.492 RESID 54 (R): C 174.144 174.144 176.244 -2.100 RESID 54 (R): CA 54.660 54.660 55.978 -1.318 RESID 54 (R): CB 35.255 35.255 30.555 4.700 RESID 54 (R): H 8.309 8.309 8.360 -0.051 RESID 55 (N): N 112.521 112.521 116.722 -4.201 RESID 55 (N): HA 4.693 4.693 4.781 -0.088 RESID 55 (N): C 175.197 175.197 174.898 0.299 RESID 55 (N): CA 51.681 51.681 52.745 -1.064 RESID 55 (N): CB 39.468 39.468 39.352 0.116 RESID 55 (N): H 8.154 8.154 8.438 -0.284 RESID 56 (T): N 107.919 107.919 112.822 -4.903 RESID 56 (T): HA 4.356 4.356 4.064 0.292 RESID 56 (T): C 172.477 172.477 174.106 -1.629 RESID 56 (T): CA 59.438 59.438 63.734 -4.296 RESID 56 (T): CB 70.636 70.636 68.943 1.693 RESID 56 (T): H 6.778 6.778 7.457 -0.679 RESID 57 (F): N 117.789 117.789 116.989 0.800 RESID 57 (F): HA 4.725 4.725 5.166 -0.441 RESID 57 (F): C 174.241 174.241 173.666 0.575 RESID 57 (F): CA 55.088 55.088 52.520 2.568 RESID 57 (F): CB 43.506 43.506 38.795 4.711 RESID 57 (F): H 8.469 8.469 6.776 1.693 RESID 58 (P): HA 5.613 5.613 4.526 1.087 RESID 58 (P): C 177.062 177.062 176.032 1.030 RESID 58 (P): CA 63.182 63.182 62.813 0.368 RESID 58 (P): CB 36.461 36.461 33.024 3.437 RESID 59 (Q): N 112.113 112.113 117.822 -5.709 RESID 59 (Q): HA 4.820 4.820 4.729 0.091 RESID 59 (Q): C 175.655 175.655 176.089 -0.434 RESID 59 (Q): CA 55.168 55.168 55.086 0.082 RESID 59 (Q): CB 31.479 31.479 29.332 2.147 RESID 59 (Q): H 8.041 8.041 8.182 -0.141 RESID 60 (I): N 123.134 123.134 124.616 -1.482 RESID 60 (I): HA 4.958 4.958 4.632 0.326 RESID 60 (I): C 174.350 174.350 174.932 -0.582 RESID 60 (I): CA 61.174 61.174 60.077 1.097 RESID 60 (I): CB 40.828 40.828 39.038 1.790 RESID 60 (I): H 8.940 8.940 7.946 0.994 RESID 61 (F): N 128.163 128.163 123.747 4.416 RESID 61 (F): HA 5.393 5.393 5.400 -0.007 RESID 61 (F): C 174.659 174.659 174.554 0.105 RESID 61 (F): CA 56.646 56.646 56.731 -0.085 RESID 61 (F): CB 41.735 41.735 44.118 -2.383 RESID 61 (F): H 9.645 9.645 8.991 0.654 RESID 62 (I): N 122.592 122.592 122.123 0.469 RESID 62 (I): HA 4.630 4.630 4.696 -0.066 RESID 62 (I): C 175.360 175.360 175.869 -0.509 RESID 62 (I): CA 61.008 61.008 60.930 0.078 RESID 62 (I): CB 39.569 39.569 39.901 -0.332 RESID 62 (I): H 9.066 9.066 8.040 1.026 RESID 63 (G): N 116.263 116.263 116.606 -0.343 RESID 63 (G): C 175.630 175.630 174.743 0.887 RESID 63 (G): CA 47.253 47.253 45.712 1.541 RESID 63 (G): H 9.307 9.307 8.368 0.939 RESID 64 (S): N 122.053 122.053 116.121 5.932 RESID 64 (S): HA 4.566 4.566 4.345 0.221 RESID 64 (S): C 173.891 173.891 173.081 0.810 RESID 64 (S): CA 59.071 59.071 59.217 -0.146 RESID 64 (S): CB 63.895 63.895 63.328 0.567 RESID 64 (S): H 9.236 9.236 8.699 0.537 RESID 65 (V): N 124.553 124.553 120.686 3.867 RESID 65 (V): HA 4.077 4.077 4.136 -0.059 RESID 65 (V): C 175.294 175.294 174.226 1.068 RESID 65 (V): CA 62.735 62.735 61.513 1.222 RESID 65 (V): CB 33.078 33.078 33.792 -0.714 RESID 65 (V): H 8.494 8.494 7.864 0.630 RESID 66 (H): N 102.561 102.561 127.412 -24.851 RESID 66 (H): HA 4.362 4.362 3.249 1.113 RESID 66 (H): CA 54.613 54.613 56.114 -1.501 RESID 66 (H): CB 30.941 30.941 29.658 1.283 RESID 66 (H): H 8.966 8.966 8.521 0.445 RESID 67 (V): N 130.151 130.151 127.544 2.607 RESID 67 (V): HA 3.430 3.430 4.237 -0.807 RESID 67 (V): C 174.677 174.677 175.784 -1.107 RESID 67 (V): CA 64.029 64.029 60.162 3.867 RESID 67 (V): CB 32.426 32.426 32.627 -0.201 RESID 67 (V): H 8.214 8.214 7.640 0.574 RESID 68 (G): N 102.768 102.768 114.384 -11.616 RESID 68 (G): C 173.023 173.023 173.871 -0.848 RESID 68 (G): CA 43.780 43.780 47.291 -3.511 RESID 68 (G): H 6.436 6.436 8.482 -2.046 RESID 69 (G): N 110.061 110.061 105.985 4.076 RESID 69 (G): C 175.375 175.375 173.780 1.595 RESID 69 (G): CA 43.923 43.923 44.443 -0.520 RESID 69 (G): H 9.004 9.004 7.068 1.936 RESID 70 (S): N 113.592 113.592 117.464 -3.872 RESID 70 (S): HA 3.894 3.894 3.877 0.017 RESID 70 (S): CA 62.816 62.816 61.869 0.947 RESID 70 (S): H 8.088 8.088 8.705 -0.617 RESID 71 (D): HA 4.404 4.404 4.337 0.067 RESID 71 (D): C 179.115 179.115 178.185 0.930 RESID 71 (D): CA 57.610 57.610 58.009 -0.399 RESID 71 (D): CB 39.325 39.325 40.304 -0.979 RESID 72 (D): N 119.325 119.325 119.424 -0.099 RESID 72 (D): HA 4.346 4.346 4.497 -0.151 RESID 72 (D): C 177.816 177.816 178.565 -0.749 RESID 72 (D): CA 57.213 57.213 56.639 0.574 RESID 72 (D): CB 41.409 41.409 41.034 0.375 RESID 72 (D): H 7.232 7.232 7.481 -0.249 RESID 73 (L): N 121.336 121.336 122.149 -0.813 RESID 73 (L): HA 3.773 3.773 3.855 -0.082 RESID 73 (L): C 177.957 177.957 178.559 -0.602 RESID 73 (L): CA 58.354 58.354 58.040 0.314 RESID 73 (L): CB 42.176 42.176 41.516 0.660 RESID 73 (L): H 7.789 7.789 8.399 -0.610 RESID 74 (Y): N 116.570 116.570 117.413 -0.843 RESID 74 (Y): HA 3.749 3.749 4.216 -0.467 RESID 74 (Y): C 178.275 178.275 177.787 0.488 RESID 74 (Y): CA 62.698 62.698 61.419 1.279 RESID 74 (Y): CB 37.511 37.511 37.850 -0.339 RESID 74 (Y): H 8.318 8.318 8.413 -0.095 RESID 75 (A): N 122.593 122.593 123.248 -0.655 RESID 75 (A): HA 4.255 4.255 3.954 0.301 RESID 75 (A): C 180.162 180.162 179.448 0.714 RESID 75 (A): CA 55.603 55.603 55.268 0.335 RESID 75 (A): CB 17.629 17.629 18.101 -0.472 RESID 75 (A): H 8.082 8.082 7.598 0.484 RESID 76 (L): N 116.647 116.647 118.408 -1.761 RESID 76 (L): HA 4.055 4.055 3.857 0.198 RESID 76 (L): C 179.538 179.538 179.172 0.366 RESID 76 (L): CA 57.856 57.856 57.915 -0.059 RESID 76 (L): CB 42.677 42.677 41.279 1.398 RESID 76 (L): H 7.389 7.389 8.312 -0.923 RESID 77 (E): N 121.342 121.342 119.682 1.660 RESID 77 (E): HA 4.597 4.597 3.947 0.650 RESID 77 (E): C 179.674 179.674 179.040 0.634 RESID 77 (E): CA 58.031 58.031 59.563 -1.532 RESID 77 (E): CB 28.117 28.117 29.139 -1.022 RESID 77 (E): H 7.461 7.461 7.562 -0.101 RESID 78 (D): N 123.339 123.339 119.718 3.621 RESID 78 (D): HA 4.451 4.451 4.421 0.030 RESID 78 (D): C 178.412 178.412 178.563 -0.151 RESID 78 (D): CA 57.470 57.470 56.970 0.500 RESID 78 (D): CB 40.544 40.544 40.902 -0.358 RESID 78 (D): H 8.650 8.650 8.149 0.501 RESID 79 (E): N 115.360 115.360 117.206 -1.846 RESID 79 (E): HA 4.332 4.332 4.181 0.151 RESID 79 (E): C 176.861 176.861 177.744 -0.883 RESID 79 (E): CA 56.315 56.315 56.883 -0.568 RESID 79 (E): CB 30.701 30.701 30.264 0.437 RESID 79 (E): H 7.791 7.791 8.013 -0.222 RESID 80 (G): N 108.851 108.851 107.385 1.466 RESID 80 (G): C 176.085 176.085 174.139 1.946 RESID 80 (G): CA 46.241 46.241 44.906 1.335 RESID 80 (G): H 8.078 8.078 8.059 0.019 RESID 81 (K): N 116.858 116.858 120.064 -3.206 RESID 81 (K): HA 4.445 4.445 4.654 -0.209 RESID 81 (K): C 176.789 176.789 175.900 0.889 RESID 81 (K): CA 56.568 56.568 55.053 1.515 RESID 81 (K): CB 36.004 36.004 33.206 2.798 RESID 81 (K): H 8.216 8.216 8.486 -0.270 RESID 82 (L): N 122.543 122.543 115.538 7.005 RESID 82 (L): HA 4.041 4.041 4.303 -0.262 RESID 82 (L): C 177.466 177.466 177.593 -0.127 RESID 82 (L): CA 57.497 57.497 57.113 0.384 RESID 82 (L): CB 40.489 40.489 42.181 -1.692 RESID 82 (L): H 7.516 7.516 7.812 -0.296 RESID 83 (D): N 119.643 119.643 120.515 -0.872 RESID 83 (D): HA 4.306 4.306 4.296 0.010 RESID 83 (D): C 178.744 178.744 178.264 0.480 RESID 83 (D): CA 58.738 58.738 57.495 1.243 RESID 83 (D): CB 39.954 39.954 40.102 -0.148 RESID 83 (D): H 8.662 8.662 8.287 0.375 RESID 84 (S): N 113.208 113.208 114.513 -1.305 RESID 84 (S): HA 4.266 4.266 4.283 -0.017 RESID 84 (S): C 177.581 177.581 176.727 0.854 RESID 84 (S): CA 61.483 61.483 60.749 0.734 RESID 84 (S): CB 62.667 62.667 62.781 -0.114 RESID 84 (S): H 8.425 8.425 8.374 0.051 RESID 85 (L): N 126.393 126.393 122.182 4.211 RESID 85 (L): HA 4.355 4.355 4.128 0.227 RESID 85 (L): C 178.692 178.692 178.263 0.429 RESID 85 (L): CA 58.409 58.409 58.104 0.305 RESID 85 (L): CB 41.515 41.515 42.064 -0.549 RESID 85 (L): H 7.577 7.577 7.477 0.100 RESID 86 (L): N 117.833 117.833 113.495 4.338 RESID 86 (L): HA 3.883 3.883 4.261 -0.378 RESID 86 (L): C 177.470 177.470 178.081 -0.611 RESID 86 (L): CA 57.781 57.781 56.770 1.011 RESID 86 (L): CB 41.802 41.802 41.230 0.572 RESID 86 (L): H 8.406 8.406 8.314 0.092 RESID 87 (K): N 113.997 113.997 117.535 -3.538 RESID 87 (K): HA 4.389 4.389 4.205 0.184 RESID 87 (K): C 178.282 178.282 177.174 1.108 RESID 87 (K): CA 58.334 58.334 58.541 -0.207 RESID 87 (K): CB 33.913 33.913 33.618 0.295 RESID 87 (K): H 7.548 7.548 7.675 -0.127 RESID 88 (T): N 106.050 106.050 108.835 -2.785 RESID 88 (T): HA 4.545 4.545 4.438 0.107 RESID 88 (T): C 176.566 176.566 173.251 3.315 RESID 88 (T): CA 62.396 62.396 62.001 0.395 RESID 88 (T): CB 72.438 72.438 71.354 1.084 RESID 88 (T): H 8.178 8.178 7.895 0.283 RESID 89 (G): N 112.811 112.811 110.448 2.363 RESID 89 (G): C 171.985 171.985 172.747 -0.762 RESID 89 (G): CA 46.816 46.816 45.025 1.791 RESID 89 (G): H 9.153 9.153 7.694 1.459 RESID 90 (K): N 117.650 117.650 124.176 -6.526 RESID 90 (K): HA 4.510 4.510 4.662 -0.152 RESID 90 (K): C 174.330 174.330 175.542 -1.212 RESID 90 (K): CA 54.609 54.609 54.722 -0.113 RESID 90 (K): CB 35.701 35.701 34.457 1.244 RESID 90 (K): H 7.940 7.940 8.296 -0.356 RESID 91 (L): N 123.149 123.149 122.967 0.182 RESID 91 (L): HA 4.469 4.469 4.519 -0.050 RESID 91 (L): C 175.848 175.848 177.596 -1.748 RESID 91 (L): CA 54.600 54.600 55.735 -1.135 RESID 91 (L): CB 43.011 43.011 42.114 0.897 RESID 91 (L): H 8.501 8.501 8.485 0.016 N HA C CA CB H RESID 4 (S): 1.093 -0.345 1.028 0.971 0.131 -0.025 RESID 5 (M): 0.883 -0.067 1.666 0.736 0.324 0.103 RESID 6 (V): -0.504 -0.178 -0.115 -0.017 0.306 -0.097 RESID 7 (D): 2.406 -0.258 1.248 1.507 -2.990 0.036 RESID 8 (V): 2.150 0.031 -0.961 -1.141 0.660 0.060 RESID 9 (I): 2.148 0.478 0.343 -0.709 -1.204 0.161 RESID 10 (I): 1.225 0.133 -0.831 -0.310 -0.772 -0.132 RESID 11 (Y): 0.729 0.885 2.105 -0.515 1.746 0.426 RESID 12 (T): -2.495 1.208 -0.467 -1.329 1.999 1.422 RESID 13 (R): -4.784 0.389 -2.397 -2.657 2.018 0.341 RESID 14 (P): ----- -0.215 1.013 -5.403 -2.227 ----- RESID 15 (G): 1.826 ----- 0.345 0.938 ----- 0.843 RESID 16 (C): -0.075 0.618 2.850 -4.687 4.578 -1.366 RESID 17 (P): ----- -0.120 1.016 1.792 -0.011 ----- RESID 18 (Y): 3.366 -0.192 1.981 3.102 2.013 -0.808 RESID 19 (C): 6.407 -0.631 1.787 7.401 2.821 0.016 RESID 20 (A): -2.468 0.204 1.290 0.663 -0.236 -1.087 RESID 21 (R): 1.457 0.132 ----- -1.390 0.409 0.084 RESID 22 (A): 3.207 0.273 -1.536 0.678 1.285 -0.087 RESID 23 (K): -1.284 -0.215 -0.687 3.146 0.140 0.710 RESID 24 (A): -2.627 0.159 0.823 -0.137 -0.251 -0.048 RESID 25 (L): 0.354 0.125 -0.792 0.229 -0.805 -0.219 RESID 26 (L): 0.447 -0.102 0.276 1.010 -0.270 0.009 RESID 27 (A): 1.331 -0.044 2.617 1.686 -0.534 0.857 RESID 28 (R): -0.097 -0.068 1.283 1.280 -0.570 0.050 RESID 29 (K): -0.760 -0.297 0.199 -0.659 -0.733 0.058 RESID 30 (G): -1.290 ----- -0.962 -0.482 ----- 0.457 RESID 31 (A): 0.036 0.289 -0.323 -0.430 -0.358 -0.105 RESID 32 (E): 4.943 -0.285 1.152 -0.147 -1.614 -0.190 RESID 33 (F): 2.682 0.121 -0.069 -1.532 0.514 -0.018 RESID 34 (N): 0.117 0.097 -0.996 -0.151 -1.204 0.439 RESID 35 (E): 1.668 0.085 -0.947 -1.286 0.356 0.084 RESID 36 (I): 7.932 0.042 0.481 0.272 -0.007 1.193 RESID 37 (D): -2.970 0.406 1.180 -1.597 -1.008 -0.038 RESID 38 (A): 4.190 0.181 -2.038 0.331 -0.027 0.933 RESID 39 (S): -1.431 0.227 2.385 0.532 1.818 -0.150 RESID 40 (A): 3.094 -0.281 1.000 1.869 0.427 -0.852 RESID 41 (T): -6.818 0.175 0.286 -0.905 0.222 -0.327 RESID 42 (P): ----- -0.133 1.517 0.185 -0.416 ----- RESID 43 (E): -0.054 -0.042 1.191 1.792 -1.162 1.049 RESID 44 (L): 2.546 -0.035 -0.145 -0.045 0.350 0.230 RESID 45 (R): 4.448 0.111 0.581 1.036 0.872 0.001 RESID 46 (A): -0.445 0.045 0.189 0.120 -0.262 0.322 RESID 47 (E): 1.770 0.112 -1.629 -0.167 0.575 0.220 RESID 48 (M): 0.297 -1.204 2.162 0.780 1.169 0.478 RESID 49 (Q): 2.906 0.234 1.555 0.243 -0.280 0.195 RESID 50 (E): 2.607 -0.072 0.642 0.107 0.052 0.873 RESID 51 (R): -1.972 -0.218 0.624 2.167 0.645 0.227 RESID 52 (S): -3.770 -0.496 -0.352 -0.113 4.345 0.025 RESID 53 (G): 2.648 ----- -0.817 1.282 ----- -0.238 RESID 54 (R): -1.460 0.492 -2.100 -1.318 4.700 -0.051 RESID 55 (N): -4.201 -0.088 0.299 -1.064 0.116 -0.284 RESID 56 (T): -4.903 0.292 -1.629 -4.296 1.693 -0.679 RESID 57 (F): 0.800 -0.441 0.575 2.568 4.711 1.693 RESID 58 (P): ----- 1.087 1.030 0.368 3.437 ----- RESID 59 (Q): -5.709 0.091 -0.434 0.082 2.147 -0.141 RESID 60 (I): -1.482 0.326 -0.582 1.097 1.790 0.994 RESID 61 (F): 4.416 -0.007 0.105 -0.085 -2.383 0.654 RESID 62 (I): 0.469 -0.066 -0.509 0.078 -0.332 1.026 RESID 63 (G): -0.343 ----- 0.887 1.541 ----- 0.939 RESID 64 (S): 5.932 0.221 0.810 -0.146 0.567 0.537 RESID 65 (V): 3.867 -0.059 1.068 1.222 -0.714 0.630 RESID 66 (H): -24.851 1.113 ----- -1.501 1.283 0.445 RESID 67 (V): 2.607 -0.807 -1.107 3.867 -0.201 0.574 RESID 68 (G): -11.616 ----- -0.848 -3.511 ----- -2.046 RESID 69 (G): 4.076 ----- 1.595 -0.520 ----- 1.936 RESID 70 (S): -3.872 0.017 ----- 0.947 ----- -0.617 RESID 71 (D): ----- 0.067 0.930 -0.399 -0.979 ----- RESID 72 (D): -0.099 -0.151 -0.749 0.574 0.375 -0.249 RESID 73 (L): -0.813 -0.082 -0.602 0.314 0.660 -0.610 RESID 74 (Y): -0.843 -0.467 0.488 1.279 -0.339 -0.095 RESID 75 (A): -0.655 0.301 0.714 0.335 -0.472 0.484 RESID 76 (L): -1.761 0.198 0.366 -0.059 1.398 -0.923 RESID 77 (E): 1.660 0.650 0.634 -1.532 -1.022 -0.101 RESID 78 (D): 3.621 0.030 -0.151 0.500 -0.358 0.501 RESID 79 (E): -1.846 0.151 -0.883 -0.568 0.437 -0.222 RESID 80 (G): 1.466 ----- 1.946 1.335 ----- 0.019 RESID 81 (K): -3.206 -0.209 0.889 1.515 2.798 -0.270 RESID 82 (L): 7.005 -0.262 -0.127 0.384 -1.692 -0.296 RESID 83 (D): -0.872 0.010 0.480 1.243 -0.148 0.375 RESID 84 (S): -1.305 -0.017 0.854 0.734 -0.114 0.051 RESID 85 (L): 4.211 0.227 0.429 0.305 -0.549 0.100 RESID 86 (L): 4.338 -0.378 -0.611 1.011 0.572 0.092 RESID 87 (K): -3.538 0.184 1.108 -0.207 0.295 -0.127 RESID 88 (T): -2.785 0.107 3.315 0.395 1.084 0.283 RESID 89 (G): 2.363 ----- -0.762 1.791 ----- 1.459 RESID 90 (K): -6.526 -0.152 -1.212 -0.113 1.244 -0.356 RESID 91 (L): 0.182 -0.050 -1.748 -1.135 0.897 0.016 DATA CS_STAT_INFO N RMS: 4.257 ppm Count: 84 Average Difference: -0.032 +/- 4.283 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 97 Average Difference: -0.072 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.209 ppm Count: 86 Average Difference: -0.301 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.705 ppm Count: 89 Average Difference: -0.204 +/- 1.703 ppm DATA CS_STAT_INFO CB RMS: 1.561 ppm Count: 79 Average Difference: -0.427 +/- 1.511 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 84 Average Difference: -0.147 +/- 0.634 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.312 110.312 107.477 2.835 RESID 3 (G): C 174.169 174.169 172.814 1.355 RESID 3 (G): CA 45.475 45.475 44.249 1.226 RESID 3 (G): H 8.679 8.679 7.917 0.762 RESID 4 (S): N 115.617 115.617 116.407 -0.790 RESID 4 (S): HA 4.499 4.499 4.813 -0.314 RESID 4 (S): C 174.408 174.408 174.403 0.005 RESID 4 (S): CA 58.541 58.541 57.913 0.628 RESID 4 (S): CB 63.920 63.920 64.654 -0.734 RESID 4 (S): H 8.237 8.237 8.287 -0.050 RESID 5 (M): N 121.390 121.390 122.940 -1.550 RESID 5 (M): HA 4.702 4.702 4.533 0.169 RESID 5 (M): C 176.122 176.122 176.383 -0.261 RESID 5 (M): CA 55.600 55.600 55.162 0.438 RESID 5 (M): CB 34.357 34.357 33.250 1.107 RESID 5 (M): H 8.309 8.309 8.424 -0.115 RESID 6 (V): N 117.990 117.990 119.618 -1.628 RESID 6 (V): HA 4.201 4.201 4.191 0.010 RESID 6 (V): C 174.450 174.450 174.725 -0.275 RESID 6 (V): CA 61.418 61.418 61.908 -0.490 RESID 6 (V): CB 32.585 32.585 32.327 0.258 RESID 6 (V): H 8.175 8.175 8.386 -0.211 RESID 7 (D): N 121.785 121.785 121.494 0.291 RESID 7 (D): HA 4.568 4.568 4.818 -0.250 RESID 7 (D): C 175.866 175.866 175.283 0.583 RESID 7 (D): CA 55.168 55.168 53.216 1.952 RESID 7 (D): CB 41.599 41.599 43.535 -1.935 RESID 7 (D): H 8.332 8.332 8.221 0.111 RESID 8 (V): N 124.023 124.023 122.322 1.701 RESID 8 (V): HA 4.998 4.998 4.342 0.656 RESID 8 (V): C 174.859 174.859 175.764 -0.905 RESID 8 (V): CA 61.461 61.461 63.043 -1.582 RESID 8 (V): CB 33.321 33.321 32.302 1.019 RESID 8 (V): H 8.658 8.658 8.054 0.604 RESID 9 (I): N 129.744 129.744 127.131 2.613 RESID 9 (I): HA 5.011 5.011 4.549 0.462 RESID 9 (I): C 174.323 174.323 174.099 0.224 RESID 9 (I): CA 59.697 59.697 60.513 -0.816 RESID 9 (I): CB 41.279 41.279 42.248 -0.969 RESID 9 (I): H 9.306 9.306 9.256 0.050 RESID 10 (I): N 123.657 123.657 122.792 0.865 RESID 10 (I): HA 5.399 5.399 5.187 0.212 RESID 10 (I): C 173.066 173.066 173.569 -0.503 RESID 10 (I): CA 58.489 58.489 59.237 -0.748 RESID 10 (I): CB 41.797 41.797 42.663 -0.866 RESID 10 (I): H 8.734 8.734 8.693 0.041 RESID 11 (Y): N 128.973 128.973 128.300 0.673 RESID 11 (Y): HA 5.687 5.687 4.698 0.989 RESID 11 (Y): C 176.756 176.756 174.508 2.248 RESID 11 (Y): CA 57.408 57.408 58.492 -1.084 RESID 11 (Y): CB 40.284 40.284 38.469 1.815 RESID 11 (Y): H 9.292 9.292 8.954 0.338 RESID 12 (T): N 112.725 112.725 116.388 -3.663 RESID 12 (T): HA 5.732 5.732 4.539 1.193 RESID 12 (T): C 172.866 172.866 172.999 -0.133 RESID 12 (T): CA 59.671 59.671 60.982 -1.311 RESID 12 (T): CB 72.735 72.735 71.080 1.655 RESID 12 (T): H 9.253 9.253 8.177 1.076 RESID 13 (R): N 116.857 116.857 122.172 -5.315 RESID 13 (R): HA 4.785 4.785 4.518 0.267 RESID 13 (R): C 173.407 173.407 175.590 -2.183 RESID 13 (R): CA 53.254 53.254 54.836 -1.582 RESID 13 (R): CB 31.597 31.597 29.994 1.603 RESID 13 (R): H 8.695 8.695 8.451 0.244 RESID 14 (P): HA 4.161 4.161 4.810 -0.649 RESID 14 (P): C 177.642 177.642 176.734 0.908 RESID 14 (P): CA 57.978 57.978 63.313 -5.335 RESID 14 (P): CB 30.197 30.197 32.504 -2.307 RESID 15 (G): N 108.958 108.958 107.059 1.899 RESID 15 (G): C 173.520 173.520 173.495 0.025 RESID 15 (G): CA 46.033 46.033 45.041 0.992 RESID 15 (G): H 8.534 8.534 7.586 0.948 RESID 16 (C): N 122.701 122.701 122.718 -0.017 RESID 16 (C): HA 5.035 5.035 4.472 0.563 RESID 16 (C): C 175.994 175.994 173.189 2.805 RESID 16 (C): CA 55.218 55.218 59.617 -4.399 RESID 16 (C): CB 31.714 31.714 27.123 4.591 RESID 16 (C): H 7.476 7.476 8.764 -1.288 RESID 17 (P): HA 4.340 4.340 4.458 -0.118 RESID 17 (P): C 178.531 178.531 176.224 2.307 RESID 17 (P): CA 64.531 64.531 62.556 1.975 RESID 17 (P): CB 32.140 32.140 32.263 -0.123 RESID 18 (Y): N 121.799 121.799 117.276 4.523 RESID 18 (Y): HA 4.422 4.422 4.606 -0.184 RESID 18 (Y): C 178.508 178.508 176.468 2.040 RESID 18 (Y): CA 61.076 61.076 57.548 3.528 RESID 18 (Y): CB 38.433 38.433 37.078 1.355 RESID 18 (Y): H 8.148 8.148 8.730 -0.582 RESID 19 (C): N 122.966 122.966 117.676 5.290 RESID 19 (C): HA 4.002 4.002 4.610 -0.608 RESID 19 (C): C 177.642 177.642 175.730 1.912 RESID 19 (C): CA 64.471 64.471 56.013 8.458 RESID 19 (C): CB 31.017 31.017 26.831 4.186 RESID 19 (C): H 7.833 7.833 7.459 0.374 RESID 20 (A): N 121.738 121.738 124.232 -2.494 RESID 20 (A): HA 4.150 4.150 4.181 -0.031 RESID 20 (A): C 180.531 180.531 179.008 1.523 RESID 20 (A): CA 55.584 55.584 54.076 1.508 RESID 20 (A): CB 18.029 18.029 18.998 -0.969 RESID 20 (A): H 7.080 7.080 8.288 -1.208 RESID 21 (R): N 119.812 119.812 119.452 0.360 RESID 21 (R): HA 4.242 4.242 4.172 0.070 RESID 21 (R): CA 57.925 57.925 59.034 -1.109 RESID 21 (R): CB 29.868 29.868 29.474 0.394 RESID 21 (R): H 8.039 8.039 7.766 0.273 RESID 22 (A): N 124.459 124.459 120.609 3.850 RESID 22 (A): HA 4.140 4.140 4.164 -0.024 RESID 22 (A): C 178.267 178.267 179.536 -1.269 RESID 22 (A): CA 55.671 55.671 55.338 0.333 RESID 22 (A): CB 19.225 19.225 18.069 1.157 RESID 22 (A): H 7.768 7.768 8.566 -0.798 RESID 23 (K): N 116.014 116.014 117.361 -1.347 RESID 23 (K): HA 3.301 3.301 3.605 -0.304 RESID 23 (K): C 177.995 177.995 178.675 -0.680 RESID 23 (K): CA 60.722 60.722 58.191 2.531 RESID 23 (K): CB 31.650 31.650 31.956 -0.306 RESID 23 (K): H 7.984 7.984 7.512 0.472 RESID 24 (A): N 120.042 120.042 122.767 -2.725 RESID 24 (A): HA 4.210 4.210 4.161 0.049 RESID 24 (A): C 180.610 180.610 180.006 0.604 RESID 24 (A): CA 54.865 54.865 54.929 -0.064 RESID 24 (A): CB 17.936 17.936 18.256 -0.320 RESID 24 (A): H 8.040 8.040 7.867 0.173 RESID 25 (L): N 119.514 119.514 119.728 -0.214 RESID 25 (L): HA 4.152 4.152 4.020 0.132 RESID 25 (L): C 177.834 177.834 178.417 -0.583 RESID 25 (L): CA 57.688 57.688 57.421 0.267 RESID 25 (L): CB 40.735 40.735 41.608 -0.873 RESID 25 (L): H 7.150 7.150 8.013 -0.863 RESID 26 (L): N 117.253 117.253 118.993 -1.740 RESID 26 (L): HA 3.753 3.753 3.869 -0.116 RESID 26 (L): C 178.553 178.553 179.117 -0.564 RESID 26 (L): CA 58.475 58.475 58.381 0.094 RESID 26 (L): CB 41.064 41.064 41.336 -0.272 RESID 26 (L): H 7.576 7.576 7.771 -0.195 RESID 27 (A): N 119.606 119.606 119.520 0.086 RESID 27 (A): HA 4.341 4.341 4.182 0.159 RESID 27 (A): C 182.219 182.219 179.351 2.868 RESID 27 (A): CA 55.326 55.326 54.795 0.531 RESID 27 (A): CB 18.108 18.108 18.473 -0.365 RESID 27 (A): H 8.629 8.629 7.949 0.680 RESID 28 (R): N 121.081 121.081 119.107 1.974 RESID 28 (R): HA 4.165 4.165 4.200 -0.035 RESID 28 (R): C 178.659 178.659 178.051 0.608 RESID 28 (R): CA 59.181 59.181 57.870 1.311 RESID 28 (R): CB 29.920 29.920 30.606 -0.686 RESID 28 (R): H 7.992 7.992 7.875 0.117 RESID 29 (K): N 115.790 115.790 117.061 -1.271 RESID 29 (K): HA 4.234 4.234 4.381 -0.147 RESID 29 (K): C 176.666 176.666 176.688 -0.022 RESID 29 (K): CA 54.945 54.945 55.938 -0.993 RESID 29 (K): CB 31.441 31.441 31.901 -0.460 RESID 29 (K): H 7.663 7.663 7.775 -0.112 RESID 30 (G): N 107.767 107.767 108.385 -0.618 RESID 30 (G): C 174.014 174.014 174.784 -0.770 RESID 30 (G): CA 45.405 45.405 45.751 -0.346 RESID 30 (G): H 7.930 7.930 7.434 0.496 RESID 31 (A): N 122.192 122.192 121.513 0.679 RESID 31 (A): HA 4.503 4.503 4.312 0.191 RESID 31 (A): C 176.691 176.691 176.479 0.212 RESID 31 (A): CA 51.631 51.631 51.988 -0.357 RESID 31 (A): CB 19.938 19.938 20.346 -0.408 RESID 31 (A): H 7.844 7.844 7.873 -0.029 RESID 32 (E): N 123.903 123.903 122.602 1.301 RESID 32 (E): HA 4.235 4.235 4.426 -0.191 RESID 32 (E): C 176.080 176.080 175.239 0.841 RESID 32 (E): CA 55.735 55.735 55.100 0.635 RESID 32 (E): CB 29.777 29.777 30.884 -1.107 RESID 32 (E): H 8.337 8.337 8.525 -0.188 RESID 33 (F): N 116.634 116.634 122.567 -5.933 RESID 33 (F): HA 5.232 5.232 5.207 0.024 RESID 33 (F): C 173.397 173.397 174.046 -0.649 RESID 33 (F): CA 55.221 55.221 55.544 -0.323 RESID 33 (F): CB 41.508 41.508 41.315 0.193 RESID 33 (F): H 7.640 7.640 7.384 0.256 RESID 34 (N): N 120.133 120.133 118.762 1.371 RESID 34 (N): HA 4.971 4.971 4.877 0.094 RESID 34 (N): C 173.199 173.199 174.098 -0.899 RESID 34 (N): CA 52.180 52.180 52.291 -0.111 RESID 34 (N): CB 39.840 39.840 40.372 -0.532 RESID 34 (N): H 8.921 8.921 8.612 0.309 RESID 35 (E): N 126.204 126.204 124.796 1.408 RESID 35 (E): HA 5.178 5.178 4.793 0.385 RESID 35 (E): C 175.185 175.185 175.868 -0.683 RESID 35 (E): CA 54.551 54.551 56.256 -1.705 RESID 35 (E): CB 31.437 31.437 30.880 0.558 RESID 35 (E): H 8.758 8.758 8.686 0.072 RESID 36 (I): N 130.012 130.012 123.354 6.658 RESID 36 (I): HA 4.161 4.161 4.191 -0.030 RESID 36 (I): C 174.987 174.987 174.785 0.202 RESID 36 (I): CA 60.183 60.183 59.892 0.291 RESID 36 (I): CB 40.273 40.273 39.330 0.943 RESID 36 (I): H 9.080 9.080 7.931 1.149 RESID 37 (D): N 125.921 125.921 127.187 -1.266 RESID 37 (D): HA 5.002 5.002 4.644 0.358 RESID 37 (D): C 176.847 176.847 175.312 1.535 RESID 37 (D): CA 52.878 52.878 53.607 -0.729 RESID 37 (D): CB 39.290 39.290 40.303 -1.013 RESID 37 (D): H 8.515 8.515 8.605 -0.090 RESID 38 (A): N 130.525 130.525 127.950 2.575 RESID 38 (A): HA 4.658 4.658 4.505 0.153 RESID 38 (A): C 175.507 175.507 177.612 -2.105 RESID 38 (A): CA 51.920 51.920 51.646 0.274 RESID 38 (A): CB 20.612 20.612 20.746 -0.134 RESID 38 (A): H 8.845 8.845 7.769 1.076 RESID 39 (S): N 111.653 111.653 111.736 -0.083 RESID 39 (S): HA 4.425 4.425 4.191 0.234 RESID 39 (S): C 176.988 176.988 173.812 3.176 RESID 39 (S): CA 59.504 59.504 59.894 -0.390 RESID 39 (S): CB 64.768 64.768 61.700 3.068 RESID 39 (S): H 8.727 8.727 8.871 -0.144 RESID 40 (A): N 124.164 124.164 121.761 2.403 RESID 40 (A): HA 4.229 4.229 4.597 -0.368 RESID 40 (A): C 178.039 178.039 176.627 1.412 RESID 40 (A): CA 54.847 54.847 52.658 2.189 RESID 40 (A): CB 20.378 20.378 20.034 0.344 RESID 40 (A): H 7.543 7.543 8.245 -0.702 RESID 41 (T): N 106.060 106.060 112.015 -5.955 RESID 41 (T): HA 5.006 5.006 4.512 0.494 RESID 41 (T): C 173.200 173.200 172.215 0.985 RESID 41 (T): CA 57.856 57.856 60.501 -2.645 RESID 41 (T): CB 70.541 70.541 69.559 0.982 RESID 41 (T): H 7.162 7.162 7.742 -0.580 RESID 42 (P): HA 4.325 4.325 4.470 -0.145 RESID 42 (P): C 179.534 179.534 177.940 1.594 RESID 42 (P): CA 64.807 64.807 64.796 0.010 RESID 42 (P): CB 31.741 31.741 32.128 -0.387 RESID 43 (E): N 118.723 118.723 119.993 -1.270 RESID 43 (E): HA 4.108 4.108 4.147 -0.039 RESID 43 (E): C 179.692 179.692 178.231 1.461 RESID 43 (E): CA 60.721 60.721 58.971 1.750 RESID 43 (E): CB 28.551 28.551 29.620 -1.069 RESID 43 (E): H 9.124 9.124 8.130 0.994 RESID 44 (L): N 121.970 121.970 118.691 3.279 RESID 44 (L): HA 4.340 4.340 4.392 -0.052 RESID 44 (L): C 178.924 178.924 178.720 0.204 RESID 44 (L): CA 57.472 57.472 56.928 0.544 RESID 44 (L): CB 42.432 42.432 42.060 0.372 RESID 44 (L): H 7.838 7.838 7.598 0.240 RESID 45 (R): N 122.130 122.130 120.225 1.905 RESID 45 (R): HA 4.093 4.093 3.921 0.172 RESID 45 (R): C 178.955 178.955 178.205 0.750 RESID 45 (R): CA 60.124 60.124 59.649 0.475 RESID 45 (R): CB 30.147 30.147 30.171 -0.024 RESID 45 (R): H 7.762 7.762 8.612 -0.850 RESID 46 (A): N 121.165 121.165 120.315 0.850 RESID 46 (A): HA 4.136 4.136 4.114 0.022 RESID 46 (A): C 179.912 179.912 179.584 0.328 RESID 46 (A): CA 54.945 54.945 54.854 0.091 RESID 46 (A): CB 17.712 17.712 18.105 -0.393 RESID 46 (A): H 8.160 8.160 7.786 0.374 RESID 47 (E): N 120.906 120.906 119.043 1.863 RESID 47 (E): HA 4.053 4.053 4.078 -0.025 RESID 47 (E): C 178.039 178.039 179.507 -1.468 RESID 47 (E): CA 59.500 59.500 59.098 0.402 RESID 47 (E): CB 29.811 29.811 29.556 0.255 RESID 47 (E): H 7.918 7.918 7.709 0.209 RESID 48 (M): N 118.645 118.645 118.495 0.150 RESID 48 (M): HA 2.897 2.897 4.202 -1.305 RESID 48 (M): C 180.282 180.282 178.447 1.835 RESID 48 (M): CA 59.540 59.540 57.560 1.980 RESID 48 (M): CB 33.502 33.502 31.900 1.602 RESID 48 (M): H 8.047 8.047 8.021 0.026 RESID 49 (Q): N 122.104 122.104 118.831 3.273 RESID 49 (Q): HA 4.339 4.339 4.112 0.227 RESID 49 (Q): C 178.780 178.780 177.570 1.210 RESID 49 (Q): CA 58.744 58.744 58.515 0.229 RESID 49 (Q): CB 28.238 28.238 28.090 0.148 RESID 49 (Q): H 8.237 8.237 7.991 0.246 RESID 50 (E): N 121.947 121.947 119.318 2.629 RESID 50 (E): HA 3.969 3.969 4.099 -0.130 RESID 50 (E): C 178.863 178.863 177.717 1.146 RESID 50 (E): CA 59.131 59.131 58.405 0.726 RESID 50 (E): CB 29.719 29.719 29.724 -0.005 RESID 50 (E): H 8.659 8.659 7.741 0.918 RESID 51 (R): N 115.832 115.832 116.725 -0.893 RESID 51 (R): HA 4.060 4.060 4.441 -0.381 RESID 51 (R): C 177.748 177.748 176.651 1.097 RESID 51 (R): CA 58.480 58.480 56.126 2.354 RESID 51 (R): CB 31.158 31.158 31.351 -0.193 RESID 51 (R): H 8.231 8.231 7.547 0.684 RESID 52 (S): N 109.790 109.790 113.929 -4.139 RESID 52 (S): HA 3.759 3.759 4.102 -0.343 RESID 52 (S): C 174.149 174.149 174.652 -0.503 RESID 52 (S): CA 58.883 58.883 58.378 0.505 RESID 52 (S): CB 66.744 66.744 62.735 4.009 RESID 52 (S): H 8.032 8.032 8.138 -0.106 RESID 53 (G): N 112.524 112.524 108.510 4.014 RESID 53 (G): C 173.690 173.690 174.699 -1.009 RESID 53 (G): CA 46.093 46.093 44.699 1.394 RESID 53 (G): H 8.239 8.239 8.267 -0.028 RESID 54 (R): N 119.453 119.453 119.176 0.277 RESID 54 (R): HA 4.653 4.653 4.147 0.506 RESID 54 (R): C 174.144 174.144 177.497 -3.353 RESID 54 (R): CA 54.660 54.660 56.472 -1.812 RESID 54 (R): CB 35.255 35.255 30.469 4.786 RESID 54 (R): H 8.309 8.309 8.335 -0.026 RESID 55 (N): N 112.521 112.521 118.152 -5.631 RESID 55 (N): HA 4.693 4.693 4.729 -0.036 RESID 55 (N): C 175.197 175.197 175.021 0.176 RESID 55 (N): CA 51.681 51.681 52.794 -1.113 RESID 55 (N): CB 39.468 39.468 37.240 2.228 RESID 55 (N): H 8.154 8.154 8.574 -0.420 RESID 56 (T): N 107.919 107.919 112.960 -5.041 RESID 56 (T): HA 4.356 4.356 4.027 0.329 RESID 56 (T): C 172.477 172.477 174.964 -2.487 RESID 56 (T): CA 59.438 59.438 61.281 -1.843 RESID 56 (T): CB 70.636 70.636 69.277 1.359 RESID 56 (T): H 6.778 6.778 7.396 -0.618 RESID 57 (F): N 117.789 117.789 117.604 0.185 RESID 57 (F): HA 4.725 4.725 4.498 0.227 RESID 57 (F): C 174.241 174.241 174.292 -0.051 RESID 57 (F): CA 55.088 55.088 55.199 -0.111 RESID 57 (F): CB 43.506 43.506 37.107 6.399 RESID 57 (F): H 8.469 8.469 7.624 0.845 RESID 58 (P): HA 5.613 5.613 4.526 1.087 RESID 58 (P): C 177.062 177.062 175.865 1.197 RESID 58 (P): CA 63.182 63.182 62.761 0.421 RESID 58 (P): CB 36.461 36.461 33.012 3.449 RESID 59 (Q): N 112.113 112.113 116.932 -4.819 RESID 59 (Q): HA 4.820 4.820 4.775 0.045 RESID 59 (Q): C 175.655 175.655 175.767 -0.112 RESID 59 (Q): CA 55.168 55.168 54.081 1.087 RESID 59 (Q): CB 31.479 31.479 29.590 1.889 RESID 59 (Q): H 8.041 8.041 8.127 -0.086 RESID 60 (I): N 123.134 123.134 124.247 -1.113 RESID 60 (I): HA 4.958 4.958 4.439 0.519 RESID 60 (I): C 174.350 174.350 174.615 -0.265 RESID 60 (I): CA 61.174 61.174 60.398 0.776 RESID 60 (I): CB 40.828 40.828 38.684 2.144 RESID 60 (I): H 8.940 8.940 7.952 0.988 RESID 61 (F): N 128.163 128.163 124.669 3.494 RESID 61 (F): HA 5.393 5.393 5.004 0.389 RESID 61 (F): C 174.659 174.659 174.020 0.639 RESID 61 (F): CA 56.646 56.646 57.131 -0.485 RESID 61 (F): CB 41.735 41.735 43.943 -2.208 RESID 61 (F): H 9.645 9.645 9.175 0.470 RESID 62 (I): N 122.592 122.592 122.942 -0.350 RESID 62 (I): HA 4.630 4.630 4.587 0.043 RESID 62 (I): C 175.360 175.360 176.666 -1.306 RESID 62 (I): CA 61.008 61.008 59.085 1.923 RESID 62 (I): CB 39.569 39.569 37.629 1.940 RESID 62 (I): H 9.066 9.066 7.999 1.067 RESID 63 (G): N 116.263 116.263 119.092 -2.829 RESID 63 (G): C 175.630 175.630 174.940 0.690 RESID 63 (G): CA 47.253 47.253 46.834 0.419 RESID 63 (G): H 9.307 9.307 8.496 0.811 RESID 64 (S): N 122.053 122.053 118.149 3.904 RESID 64 (S): HA 4.566 4.566 4.807 -0.241 RESID 64 (S): C 173.891 173.891 173.605 0.286 RESID 64 (S): CA 59.071 59.071 57.927 1.144 RESID 64 (S): CB 63.895 63.895 64.438 -0.543 RESID 64 (S): H 9.236 9.236 8.383 0.853 RESID 65 (V): N 124.553 124.553 122.244 2.309 RESID 65 (V): HA 4.077 4.077 4.393 -0.316 RESID 65 (V): C 175.294 175.294 174.050 1.244 RESID 65 (V): CA 62.735 62.735 59.647 3.088 RESID 65 (V): CB 33.078 33.078 34.495 -1.417 RESID 65 (V): H 8.494 8.494 7.582 0.912 RESID 66 (H): N 102.561 102.561 126.386 -23.825 RESID 66 (H): HA 4.362 4.362 3.990 0.372 RESID 66 (H): CA 54.613 54.613 55.291 -0.679 RESID 66 (H): CB 30.941 30.941 30.975 -0.034 RESID 66 (H): H 8.966 8.966 8.484 0.482 RESID 67 (V): N 130.151 130.151 126.900 3.251 RESID 67 (V): HA 3.430 3.430 4.319 -0.889 RESID 67 (V): C 174.677 174.677 175.838 -1.161 RESID 67 (V): CA 64.029 64.029 60.744 3.285 RESID 67 (V): CB 32.426 32.426 33.820 -1.394 RESID 67 (V): H 8.214 8.214 7.397 0.817 RESID 68 (G): N 102.768 102.768 114.026 -11.258 RESID 68 (G): C 173.023 173.023 174.485 -1.462 RESID 68 (G): CA 43.780 43.780 47.216 -3.436 RESID 68 (G): H 6.436 6.436 8.843 -2.407 RESID 69 (G): N 110.061 110.061 106.433 3.628 RESID 69 (G): C 175.375 175.375 173.872 1.503 RESID 69 (G): CA 43.923 43.923 44.540 -0.617 RESID 69 (G): H 9.004 9.004 7.326 1.678 RESID 70 (S): N 113.592 113.592 117.394 -3.802 RESID 70 (S): HA 3.894 3.894 3.977 -0.083 RESID 70 (S): CA 62.816 62.816 60.859 1.957 RESID 70 (S): H 8.088 8.088 8.474 -0.386 RESID 71 (D): HA 4.404 4.404 4.191 0.213 RESID 71 (D): C 179.115 179.115 178.334 0.781 RESID 71 (D): CA 57.610 57.610 57.437 0.173 RESID 71 (D): CB 39.325 39.325 40.090 -0.765 RESID 72 (D): N 119.325 119.325 119.625 -0.300 RESID 72 (D): HA 4.346 4.346 4.580 -0.234 RESID 72 (D): C 177.816 177.816 178.540 -0.724 RESID 72 (D): CA 57.213 57.213 56.104 1.109 RESID 72 (D): CB 41.409 41.409 41.027 0.382 RESID 72 (D): H 7.232 7.232 7.461 -0.229 RESID 73 (L): N 121.336 121.336 122.087 -0.751 RESID 73 (L): HA 3.773 3.773 3.955 -0.182 RESID 73 (L): C 177.957 177.957 178.856 -0.899 RESID 73 (L): CA 58.354 58.354 58.748 -0.394 RESID 73 (L): CB 42.176 42.176 41.626 0.550 RESID 73 (L): H 7.789 7.789 8.082 -0.293 RESID 74 (Y): N 116.570 116.570 116.357 0.213 RESID 74 (Y): HA 3.749 3.749 4.223 -0.474 RESID 74 (Y): C 178.275 178.275 177.626 0.649 RESID 74 (Y): CA 62.698 62.698 59.599 3.099 RESID 74 (Y): CB 37.511 37.511 37.660 -0.148 RESID 74 (Y): H 8.318 8.318 8.388 -0.070 RESID 75 (A): N 122.593 122.593 123.037 -0.444 RESID 75 (A): HA 4.255 4.255 4.056 0.199 RESID 75 (A): C 180.162 180.162 179.228 0.934 RESID 75 (A): CA 55.603 55.603 54.918 0.685 RESID 75 (A): CB 17.629 17.629 18.268 -0.639 RESID 75 (A): H 8.082 8.082 7.485 0.597 RESID 76 (L): N 116.647 116.647 118.880 -2.233 RESID 76 (L): HA 4.055 4.055 3.870 0.185 RESID 76 (L): C 179.538 179.538 179.042 0.496 RESID 76 (L): CA 57.856 57.856 57.793 0.063 RESID 76 (L): CB 42.677 42.677 41.537 1.140 RESID 76 (L): H 7.389 7.389 8.804 -1.415 RESID 77 (E): N 121.342 121.342 118.875 2.467 RESID 77 (E): HA 4.597 4.597 3.953 0.644 RESID 77 (E): C 179.674 179.674 178.707 0.967 RESID 77 (E): CA 58.031 58.031 59.358 -1.327 RESID 77 (E): CB 28.117 28.117 28.895 -0.778 RESID 77 (E): H 7.461 7.461 7.864 -0.403 RESID 78 (D): N 123.339 123.339 118.676 4.663 RESID 78 (D): HA 4.451 4.451 4.402 0.049 RESID 78 (D): C 178.412 178.412 178.150 0.262 RESID 78 (D): CA 57.470 57.470 56.825 0.645 RESID 78 (D): CB 40.544 40.544 40.871 -0.327 RESID 78 (D): H 8.650 8.650 7.580 1.070 RESID 79 (E): N 115.360 115.360 117.061 -1.701 RESID 79 (E): HA 4.332 4.332 4.183 0.149 RESID 79 (E): C 176.861 176.861 177.865 -1.004 RESID 79 (E): CA 56.315 56.315 56.626 -0.311 RESID 79 (E): CB 30.701 30.701 29.973 0.728 RESID 79 (E): H 7.791 7.791 7.813 -0.022 RESID 80 (G): N 108.851 108.851 107.260 1.591 RESID 80 (G): C 176.085 176.085 175.465 0.620 RESID 80 (G): CA 46.241 46.241 45.172 1.069 RESID 80 (G): H 8.078 8.078 8.313 -0.235 RESID 81 (K): N 116.858 116.858 119.883 -3.025 RESID 81 (K): HA 4.445 4.445 4.181 0.264 RESID 81 (K): C 176.789 176.789 177.634 -0.845 RESID 81 (K): CA 56.568 56.568 57.366 -0.798 RESID 81 (K): CB 36.004 36.004 32.113 3.891 RESID 81 (K): H 8.216 8.216 8.405 -0.189 RESID 82 (L): N 122.543 122.543 118.105 4.438 RESID 82 (L): HA 4.041 4.041 3.954 0.087 RESID 82 (L): C 177.466 177.466 178.073 -0.607 RESID 82 (L): CA 57.497 57.497 58.326 -0.829 RESID 82 (L): CB 40.489 40.489 40.865 -0.376 RESID 82 (L): H 7.516 7.516 7.537 -0.021 RESID 83 (D): N 119.643 119.643 119.356 0.287 RESID 83 (D): HA 4.306 4.306 4.288 0.018 RESID 83 (D): C 178.744 178.744 178.375 0.369 RESID 83 (D): CA 58.738 58.738 57.156 1.582 RESID 83 (D): CB 39.954 39.954 40.313 -0.359 RESID 83 (D): H 8.662 8.662 7.803 0.859 RESID 84 (S): N 113.208 113.208 115.926 -2.718 RESID 84 (S): HA 4.266 4.266 4.212 0.054 RESID 84 (S): C 177.581 177.581 176.806 0.775 RESID 84 (S): CA 61.483 61.483 60.814 0.669 RESID 84 (S): CB 62.667 62.667 63.119 -0.452 RESID 84 (S): H 8.425 8.425 8.296 0.129 RESID 85 (L): N 126.393 126.393 122.784 3.609 RESID 85 (L): HA 4.355 4.355 4.183 0.172 RESID 85 (L): C 178.692 178.692 176.790 1.902 RESID 85 (L): CA 58.409 58.409 58.100 0.309 RESID 85 (L): CB 41.515 41.515 42.523 -1.008 RESID 85 (L): H 7.577 7.577 7.687 -0.110 RESID 86 (L): N 117.833 117.833 112.851 4.982 RESID 86 (L): HA 3.883 3.883 4.287 -0.404 RESID 86 (L): C 177.470 177.470 178.658 -1.188 RESID 86 (L): CA 57.781 57.781 56.581 1.200 RESID 86 (L): CB 41.802 41.802 41.423 0.379 RESID 86 (L): H 8.406 8.406 8.188 0.218 RESID 87 (K): N 113.997 113.997 117.646 -3.649 RESID 87 (K): HA 4.389 4.389 4.279 0.110 RESID 87 (K): C 178.282 178.282 177.845 0.437 RESID 87 (K): CA 58.334 58.334 58.509 -0.175 RESID 87 (K): CB 33.913 33.913 33.516 0.397 RESID 87 (K): H 7.548 7.548 7.673 -0.125 RESID 88 (T): N 106.050 106.050 109.931 -3.881 RESID 88 (T): HA 4.545 4.545 4.399 0.146 RESID 88 (T): C 176.566 176.566 173.710 2.856 RESID 88 (T): CA 62.396 62.396 62.323 0.073 RESID 88 (T): CB 72.438 72.438 71.817 0.621 RESID 88 (T): H 8.178 8.178 7.864 0.314 RESID 89 (G): N 112.811 112.811 111.525 1.286 RESID 89 (G): C 171.985 171.985 172.600 -0.615 RESID 89 (G): CA 46.816 46.816 45.380 1.435 RESID 89 (G): H 9.153 9.153 7.870 1.283 RESID 90 (K): N 117.650 117.650 120.642 -2.992 RESID 90 (K): HA 4.510 4.510 4.809 -0.299 RESID 90 (K): C 174.330 174.330 176.608 -2.278 RESID 90 (K): CA 54.609 54.609 54.515 0.094 RESID 90 (K): CB 35.701 35.701 35.620 0.081 RESID 90 (K): H 7.940 7.940 7.837 0.103 RESID 91 (L): N 123.149 123.149 122.622 0.527 RESID 91 (L): HA 4.469 4.469 4.334 0.135 RESID 91 (L): C 175.848 175.848 178.058 -2.210 RESID 91 (L): CA 54.600 54.600 56.641 -2.041 RESID 91 (L): CB 43.011 43.011 41.961 1.050 RESID 91 (L): H 8.501 8.501 8.548 -0.047 N HA C CA CB H RESID 4 (S): -0.790 -0.314 0.005 0.628 -0.734 -0.050 RESID 5 (M): -1.550 0.169 -0.261 0.438 1.107 -0.115 RESID 6 (V): -1.628 0.010 -0.275 -0.490 0.258 -0.211 RESID 7 (D): 0.291 -0.250 0.583 1.952 -1.935 0.111 RESID 8 (V): 1.701 0.656 -0.905 -1.582 1.019 0.604 RESID 9 (I): 2.613 0.462 0.224 -0.816 -0.969 0.050 RESID 10 (I): 0.865 0.212 -0.503 -0.748 -0.866 0.041 RESID 11 (Y): 0.673 0.989 2.248 -1.084 1.815 0.338 RESID 12 (T): -3.663 1.193 -0.133 -1.311 1.655 1.076 RESID 13 (R): -5.315 0.267 -2.183 -1.582 1.603 0.244 RESID 14 (P): ----- -0.649 0.908 -5.335 -2.307 ----- RESID 15 (G): 1.899 ----- 0.025 0.992 ----- 0.948 RESID 16 (C): -0.017 0.563 2.805 -4.399 4.591 -1.288 RESID 17 (P): ----- -0.118 2.307 1.975 -0.123 ----- RESID 18 (Y): 4.523 -0.184 2.040 3.528 1.355 -0.582 RESID 19 (C): 5.290 -0.608 1.912 8.458 4.186 0.374 RESID 20 (A): -2.494 -0.031 1.523 1.508 -0.969 -1.208 RESID 21 (R): 0.360 0.070 ----- -1.109 0.394 0.273 RESID 22 (A): 3.850 -0.024 -1.269 0.333 1.157 -0.798 RESID 23 (K): -1.347 -0.304 -0.680 2.531 -0.306 0.472 RESID 24 (A): -2.725 0.049 0.604 -0.064 -0.320 0.173 RESID 25 (L): -0.214 0.132 -0.583 0.267 -0.873 -0.863 RESID 26 (L): -1.740 -0.116 -0.564 0.094 -0.272 -0.195 RESID 27 (A): 0.086 0.159 2.868 0.531 -0.365 0.680 RESID 28 (R): 1.974 -0.035 0.608 1.311 -0.686 0.117 RESID 29 (K): -1.271 -0.147 -0.022 -0.993 -0.460 -0.112 RESID 30 (G): -0.618 ----- -0.770 -0.346 ----- 0.496 RESID 31 (A): 0.679 0.191 0.212 -0.357 -0.408 -0.029 RESID 32 (E): 1.301 -0.191 0.841 0.635 -1.107 -0.188 RESID 33 (F): -5.933 0.024 -0.649 -0.323 0.193 0.256 RESID 34 (N): 1.371 0.094 -0.899 -0.111 -0.532 0.309 RESID 35 (E): 1.408 0.385 -0.683 -1.705 0.558 0.072 RESID 36 (I): 6.658 -0.030 0.202 0.291 0.943 1.149 RESID 37 (D): -1.266 0.358 1.535 -0.729 -1.013 -0.090 RESID 38 (A): 2.575 0.153 -2.105 0.274 -0.134 1.076 RESID 39 (S): -0.083 0.234 3.176 -0.390 3.068 -0.144 RESID 40 (A): 2.403 -0.368 1.412 2.189 0.344 -0.702 RESID 41 (T): -5.955 0.494 0.985 -2.645 0.982 -0.580 RESID 42 (P): ----- -0.145 1.594 0.010 -0.387 ----- RESID 43 (E): -1.270 -0.039 1.461 1.750 -1.069 0.994 RESID 44 (L): 3.279 -0.052 0.204 0.544 0.372 0.240 RESID 45 (R): 1.905 0.172 0.750 0.475 -0.024 -0.850 RESID 46 (A): 0.850 0.022 0.328 0.091 -0.393 0.374 RESID 47 (E): 1.863 -0.025 -1.468 0.402 0.255 0.209 RESID 48 (M): 0.150 -1.305 1.835 1.980 1.602 0.026 RESID 49 (Q): 3.273 0.227 1.210 0.229 0.148 0.246 RESID 50 (E): 2.629 -0.130 1.146 0.726 -0.005 0.918 RESID 51 (R): -0.893 -0.381 1.097 2.354 -0.193 0.684 RESID 52 (S): -4.139 -0.343 -0.503 0.505 4.009 -0.106 RESID 53 (G): 4.014 ----- -1.009 1.394 ----- -0.028 RESID 54 (R): 0.277 0.506 -3.353 -1.812 4.786 -0.026 RESID 55 (N): -5.631 -0.036 0.176 -1.113 2.228 -0.420 RESID 56 (T): -5.041 0.329 -2.487 -1.843 1.359 -0.618 RESID 57 (F): 0.185 0.227 -0.051 -0.111 6.399 0.845 RESID 58 (P): ----- 1.087 1.197 0.421 3.449 ----- RESID 59 (Q): -4.819 0.045 -0.112 1.087 1.889 -0.086 RESID 60 (I): -1.113 0.519 -0.265 0.776 2.144 0.988 RESID 61 (F): 3.494 0.389 0.639 -0.485 -2.208 0.470 RESID 62 (I): -0.350 0.043 -1.306 1.923 1.940 1.067 RESID 63 (G): -2.829 ----- 0.690 0.419 ----- 0.811 RESID 64 (S): 3.904 -0.241 0.286 1.144 -0.543 0.853 RESID 65 (V): 2.309 -0.316 1.244 3.088 -1.417 0.912 RESID 66 (H): -23.825 0.372 ----- -0.679 -0.034 0.482 RESID 67 (V): 3.251 -0.889 -1.161 3.285 -1.394 0.817 RESID 68 (G): -11.258 ----- -1.462 -3.436 ----- -2.407 RESID 69 (G): 3.628 ----- 1.503 -0.617 ----- 1.678 RESID 70 (S): -3.802 -0.083 ----- 1.957 ----- -0.386 RESID 71 (D): ----- 0.213 0.781 0.173 -0.765 ----- RESID 72 (D): -0.300 -0.234 -0.724 1.109 0.382 -0.229 RESID 73 (L): -0.751 -0.182 -0.899 -0.394 0.550 -0.293 RESID 74 (Y): 0.213 -0.474 0.649 3.099 -0.148 -0.070 RESID 75 (A): -0.444 0.199 0.934 0.685 -0.639 0.597 RESID 76 (L): -2.233 0.185 0.496 0.063 1.140 -1.415 RESID 77 (E): 2.467 0.644 0.967 -1.327 -0.778 -0.403 RESID 78 (D): 4.663 0.049 0.262 0.645 -0.327 1.070 RESID 79 (E): -1.701 0.149 -1.004 -0.311 0.728 -0.022 RESID 80 (G): 1.591 ----- 0.620 1.069 ----- -0.235 RESID 81 (K): -3.025 0.264 -0.845 -0.798 3.891 -0.189 RESID 82 (L): 4.438 0.087 -0.607 -0.829 -0.376 -0.021 RESID 83 (D): 0.287 0.018 0.369 1.582 -0.359 0.859 RESID 84 (S): -2.718 0.054 0.775 0.669 -0.452 0.129 RESID 85 (L): 3.609 0.172 1.902 0.309 -1.008 -0.110 RESID 86 (L): 4.982 -0.404 -1.188 1.200 0.379 0.218 RESID 87 (K): -3.649 0.110 0.437 -0.175 0.397 -0.125 RESID 88 (T): -3.881 0.146 2.856 0.073 0.621 0.314 RESID 89 (G): 1.286 ----- -0.615 1.435 ----- 1.283 RESID 90 (K): -2.992 -0.299 -2.278 0.094 0.081 0.103 RESID 91 (L): 0.527 0.135 -2.210 -2.041 1.050 -0.047 DATA CS_STAT_INFO N RMS: 4.042 ppm Count: 84 Average Difference: 0.248 +/- 4.059 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 97 Average Difference: -0.089 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.315 ppm Count: 86 Average Difference: -0.218 +/- 1.304 ppm DATA CS_STAT_INFO CA RMS: 1.762 ppm Count: 89 Average Difference: -0.268 +/- 1.752 ppm DATA CS_STAT_INFO CB RMS: 1.698 ppm Count: 79 Average Difference: -0.483 +/- 1.638 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 84 Average Difference: -0.138 +/- 0.664 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.312 110.312 107.852 2.460 RESID 3 (G): C 174.169 174.169 174.206 -0.037 RESID 3 (G): CA 45.475 45.475 44.620 0.855 RESID 3 (G): H 8.679 8.679 8.287 0.392 RESID 4 (S): N 115.617 115.617 115.860 -0.243 RESID 4 (S): HA 4.499 4.499 4.573 -0.074 RESID 4 (S): C 174.408 174.408 174.050 0.358 RESID 4 (S): CA 58.541 58.541 58.464 0.077 RESID 4 (S): CB 63.920 63.920 63.968 -0.048 RESID 4 (S): H 8.237 8.237 8.284 -0.047 RESID 5 (M): N 121.390 121.390 118.728 2.662 RESID 5 (M): HA 4.702 4.702 4.797 -0.095 RESID 5 (M): C 176.122 176.122 174.793 1.329 RESID 5 (M): CA 55.600 55.600 54.748 0.852 RESID 5 (M): CB 34.357 34.357 34.642 -0.285 RESID 5 (M): H 8.309 8.309 7.911 0.398 RESID 6 (V): N 117.990 117.990 118.765 -0.775 RESID 6 (V): HA 4.201 4.201 4.535 -0.334 RESID 6 (V): C 174.450 174.450 174.760 -0.310 RESID 6 (V): CA 61.418 61.418 61.017 0.401 RESID 6 (V): CB 32.585 32.585 32.715 -0.130 RESID 6 (V): H 8.175 8.175 8.623 -0.448 RESID 7 (D): N 121.785 121.785 118.298 3.487 RESID 7 (D): HA 4.568 4.568 4.759 -0.191 RESID 7 (D): C 175.866 175.866 174.222 1.644 RESID 7 (D): CA 55.168 55.168 52.828 2.340 RESID 7 (D): CB 41.599 41.599 43.173 -1.574 RESID 7 (D): H 8.332 8.332 8.384 -0.052 RESID 8 (V): N 124.023 124.023 119.265 4.758 RESID 8 (V): HA 4.998 4.998 4.706 0.292 RESID 8 (V): C 174.859 174.859 175.564 -0.705 RESID 8 (V): CA 61.461 61.461 61.119 0.342 RESID 8 (V): CB 33.321 33.321 33.828 -0.507 RESID 8 (V): H 8.658 8.658 8.353 0.305 RESID 9 (I): N 129.744 129.744 125.641 4.103 RESID 9 (I): HA 5.011 5.011 4.538 0.473 RESID 9 (I): C 174.323 174.323 173.956 0.367 RESID 9 (I): CA 59.697 59.697 60.509 -0.812 RESID 9 (I): CB 41.279 41.279 43.020 -1.741 RESID 9 (I): H 9.306 9.306 8.788 0.518 RESID 10 (I): N 123.657 123.657 121.948 1.709 RESID 10 (I): HA 5.399 5.399 5.135 0.264 RESID 10 (I): C 173.066 173.066 173.729 -0.663 RESID 10 (I): CA 58.489 58.489 59.155 -0.666 RESID 10 (I): CB 41.797 41.797 42.574 -0.777 RESID 10 (I): H 8.734 8.734 8.607 0.127 RESID 11 (Y): N 128.973 128.973 128.511 0.462 RESID 11 (Y): HA 5.687 5.687 4.738 0.949 RESID 11 (Y): C 176.756 176.756 174.564 2.192 RESID 11 (Y): CA 57.408 57.408 58.336 -0.927 RESID 11 (Y): CB 40.284 40.284 38.803 1.481 RESID 11 (Y): H 9.292 9.292 9.056 0.236 RESID 12 (T): N 112.725 112.725 117.248 -4.523 RESID 12 (T): HA 5.732 5.732 4.606 1.126 RESID 12 (T): C 172.866 172.866 172.965 -0.099 RESID 12 (T): CA 59.671 59.671 60.874 -1.203 RESID 12 (T): CB 72.735 72.735 70.925 1.810 RESID 12 (T): H 9.253 9.253 8.047 1.206 RESID 13 (R): N 116.857 116.857 121.704 -4.847 RESID 13 (R): HA 4.785 4.785 4.439 0.346 RESID 13 (R): C 173.407 173.407 175.161 -1.754 RESID 13 (R): CA 53.254 53.254 55.063 -1.809 RESID 13 (R): CB 31.597 31.597 30.422 1.175 RESID 13 (R): H 8.695 8.695 8.410 0.285 RESID 14 (P): HA 4.161 4.161 4.355 -0.194 RESID 14 (P): C 177.642 177.642 176.961 0.681 RESID 14 (P): CA 57.978 57.978 63.091 -5.113 RESID 14 (P): CB 30.197 30.197 29.954 0.243 RESID 15 (G): N 108.958 108.958 113.696 -4.738 RESID 15 (G): C 173.520 173.520 173.907 -0.387 RESID 15 (G): CA 46.033 46.033 45.138 0.895 RESID 15 (G): H 8.534 8.534 8.605 -0.071 RESID 16 (C): N 122.701 122.701 122.507 0.194 RESID 16 (C): HA 5.035 5.035 4.360 0.675 RESID 16 (C): C 175.994 175.994 173.139 2.855 RESID 16 (C): CA 55.218 55.218 59.822 -4.604 RESID 16 (C): CB 31.714 31.714 27.240 4.474 RESID 16 (C): H 7.476 7.476 8.856 -1.380 RESID 17 (P): HA 4.340 4.340 4.270 0.070 RESID 17 (P): C 178.531 178.531 176.687 1.844 RESID 17 (P): CA 64.531 64.531 62.607 1.924 RESID 17 (P): CB 32.140 32.140 32.077 0.063 RESID 18 (Y): N 121.799 121.799 118.564 3.235 RESID 18 (Y): HA 4.422 4.422 4.561 -0.139 RESID 18 (Y): C 178.508 178.508 175.519 2.989 RESID 18 (Y): CA 61.076 61.076 57.547 3.529 RESID 18 (Y): CB 38.433 38.433 36.285 2.148 RESID 18 (Y): H 8.148 8.148 8.679 -0.531 RESID 19 (C): N 122.966 122.966 115.773 7.193 RESID 19 (C): HA 4.002 4.002 4.872 -0.870 RESID 19 (C): C 177.642 177.642 175.381 2.261 RESID 19 (C): CA 64.471 64.471 55.838 8.633 RESID 19 (C): CB 31.017 31.017 28.136 2.881 RESID 19 (C): H 7.833 7.833 7.964 -0.131 RESID 20 (A): N 121.738 121.738 125.006 -3.268 RESID 20 (A): HA 4.150 4.150 4.179 -0.029 RESID 20 (A): C 180.531 180.531 179.203 1.328 RESID 20 (A): CA 55.584 55.584 54.284 1.300 RESID 20 (A): CB 18.029 18.029 18.884 -0.855 RESID 20 (A): H 7.080 7.080 8.495 -1.415 RESID 21 (R): N 119.812 119.812 119.374 0.438 RESID 21 (R): HA 4.242 4.242 4.112 0.130 RESID 21 (R): CA 57.925 57.925 59.706 -1.781 RESID 21 (R): CB 29.868 29.868 29.728 0.140 RESID 21 (R): H 8.039 8.039 8.367 -0.328 RESID 22 (A): N 124.459 124.459 121.167 3.292 RESID 22 (A): HA 4.140 4.140 3.688 0.452 RESID 22 (A): C 178.267 178.267 179.335 -1.068 RESID 22 (A): CA 55.671 55.671 55.060 0.611 RESID 22 (A): CB 19.225 19.225 17.991 1.234 RESID 22 (A): H 7.768 7.768 8.430 -0.661 RESID 23 (K): N 116.014 116.014 117.575 -1.561 RESID 23 (K): HA 3.301 3.301 3.566 -0.265 RESID 23 (K): C 177.995 177.995 178.576 -0.581 RESID 23 (K): CA 60.722 60.722 58.198 2.524 RESID 23 (K): CB 31.650 31.650 31.815 -0.165 RESID 23 (K): H 7.984 7.984 7.479 0.505 RESID 24 (A): N 120.042 120.042 122.851 -2.809 RESID 24 (A): HA 4.210 4.210 4.120 0.090 RESID 24 (A): C 180.610 180.610 179.857 0.753 RESID 24 (A): CA 54.865 54.865 54.955 -0.089 RESID 24 (A): CB 17.936 17.936 18.148 -0.212 RESID 24 (A): H 8.040 8.040 7.672 0.368 RESID 25 (L): N 119.514 119.514 119.432 0.082 RESID 25 (L): HA 4.152 4.152 4.045 0.107 RESID 25 (L): C 177.834 177.834 178.712 -0.878 RESID 25 (L): CA 57.688 57.688 57.547 0.141 RESID 25 (L): CB 40.735 40.735 41.693 -0.958 RESID 25 (L): H 7.150 7.150 7.601 -0.451 RESID 26 (L): N 117.253 117.253 118.634 -1.381 RESID 26 (L): HA 3.753 3.753 3.842 -0.089 RESID 26 (L): C 178.553 178.553 178.903 -0.350 RESID 26 (L): CA 58.475 58.475 58.326 0.149 RESID 26 (L): CB 41.064 41.064 41.332 -0.268 RESID 26 (L): H 7.576 7.576 7.522 0.054 RESID 27 (A): N 119.606 119.606 118.662 0.944 RESID 27 (A): HA 4.341 4.341 4.213 0.128 RESID 27 (A): C 182.219 182.219 179.724 2.495 RESID 27 (A): CA 55.326 55.326 54.546 0.780 RESID 27 (A): CB 18.108 18.108 18.310 -0.202 RESID 27 (A): H 8.629 8.629 7.903 0.726 RESID 28 (R): N 121.081 121.081 119.227 1.854 RESID 28 (R): HA 4.165 4.165 4.225 -0.060 RESID 28 (R): C 178.659 178.659 177.036 1.623 RESID 28 (R): CA 59.181 59.181 58.279 0.902 RESID 28 (R): CB 29.920 29.920 30.713 -0.793 RESID 28 (R): H 7.992 7.992 7.945 0.047 RESID 29 (K): N 115.790 115.790 116.317 -0.527 RESID 29 (K): HA 4.234 4.234 4.490 -0.256 RESID 29 (K): C 176.666 176.666 176.294 0.372 RESID 29 (K): CA 54.945 54.945 55.442 -0.497 RESID 29 (K): CB 31.441 31.441 32.419 -0.978 RESID 29 (K): H 7.663 7.663 7.431 0.232 RESID 30 (G): N 107.767 107.767 108.954 -1.187 RESID 30 (G): C 174.014 174.014 175.052 -1.038 RESID 30 (G): CA 45.405 45.405 45.814 -0.409 RESID 30 (G): H 7.930 7.930 7.430 0.500 RESID 31 (A): N 122.192 122.192 121.519 0.673 RESID 31 (A): HA 4.503 4.503 4.290 0.213 RESID 31 (A): C 176.691 176.691 176.604 0.087 RESID 31 (A): CA 51.631 51.631 52.274 -0.643 RESID 31 (A): CB 19.938 19.938 20.202 -0.264 RESID 31 (A): H 7.844 7.844 7.939 -0.095 RESID 32 (E): N 123.903 123.903 121.950 1.953 RESID 32 (E): HA 4.235 4.235 4.190 0.045 RESID 32 (E): C 176.080 176.080 175.308 0.772 RESID 32 (E): CA 55.735 55.735 55.917 -0.182 RESID 32 (E): CB 29.777 29.777 31.211 -1.434 RESID 32 (E): H 8.337 8.337 8.410 -0.073 RESID 33 (F): N 116.634 116.634 119.874 -3.240 RESID 33 (F): HA 5.232 5.232 5.149 0.083 RESID 33 (F): C 173.397 173.397 173.397 0.000 RESID 33 (F): CA 55.221 55.221 55.918 -0.697 RESID 33 (F): CB 41.508 41.508 41.123 0.384 RESID 33 (F): H 7.640 7.640 7.431 0.209 RESID 34 (N): N 120.133 120.133 119.290 0.843 RESID 34 (N): HA 4.971 4.971 4.938 0.033 RESID 34 (N): C 173.199 173.199 174.316 -1.117 RESID 34 (N): CA 52.180 52.180 52.861 -0.681 RESID 34 (N): CB 39.840 39.840 41.163 -1.323 RESID 34 (N): H 8.921 8.921 8.609 0.312 RESID 35 (E): N 126.204 126.204 124.380 1.824 RESID 35 (E): HA 5.178 5.178 4.871 0.307 RESID 35 (E): C 175.185 175.185 176.184 -0.999 RESID 35 (E): CA 54.551 54.551 56.320 -1.769 RESID 35 (E): CB 31.437 31.437 30.863 0.575 RESID 35 (E): H 8.758 8.758 8.723 0.035 RESID 36 (I): N 130.012 130.012 123.165 6.847 RESID 36 (I): HA 4.161 4.161 4.123 0.038 RESID 36 (I): C 174.987 174.987 174.453 0.534 RESID 36 (I): CA 60.183 60.183 59.772 0.411 RESID 36 (I): CB 40.273 40.273 39.232 1.041 RESID 36 (I): H 9.080 9.080 7.956 1.124 RESID 37 (D): N 125.921 125.921 126.803 -0.882 RESID 37 (D): HA 5.002 5.002 4.418 0.584 RESID 37 (D): C 176.847 176.847 175.515 1.332 RESID 37 (D): CA 52.878 52.878 54.377 -1.498 RESID 37 (D): CB 39.290 39.290 40.112 -0.822 RESID 37 (D): H 8.515 8.515 8.495 0.020 RESID 38 (A): N 130.525 130.525 125.432 5.093 RESID 38 (A): HA 4.658 4.658 4.541 0.117 RESID 38 (A): C 175.507 175.507 177.938 -2.431 RESID 38 (A): CA 51.920 51.920 51.197 0.723 RESID 38 (A): CB 20.612 20.612 21.005 -0.393 RESID 38 (A): H 8.845 8.845 7.655 1.190 RESID 39 (S): N 111.653 111.653 111.381 0.272 RESID 39 (S): HA 4.425 4.425 4.132 0.293 RESID 39 (S): C 176.988 176.988 174.027 2.961 RESID 39 (S): CA 59.504 59.504 59.760 -0.256 RESID 39 (S): CB 64.768 64.768 61.595 3.173 RESID 39 (S): H 8.727 8.727 8.985 -0.258 RESID 40 (A): N 124.164 124.164 122.272 1.892 RESID 40 (A): HA 4.229 4.229 4.489 -0.260 RESID 40 (A): C 178.039 178.039 176.993 1.046 RESID 40 (A): CA 54.847 54.847 52.880 1.967 RESID 40 (A): CB 20.378 20.378 20.549 -0.171 RESID 40 (A): H 7.543 7.543 8.336 -0.793 RESID 41 (T): N 106.060 106.060 112.933 -6.873 RESID 41 (T): HA 5.006 5.006 4.856 0.150 RESID 41 (T): C 173.200 173.200 172.939 0.261 RESID 41 (T): CA 57.856 57.856 58.234 -0.378 RESID 41 (T): CB 70.541 70.541 70.147 0.394 RESID 41 (T): H 7.162 7.162 7.582 -0.420 RESID 42 (P): HA 4.325 4.325 4.443 -0.118 RESID 42 (P): C 179.534 179.534 178.222 1.312 RESID 42 (P): CA 64.807 64.807 64.774 0.033 RESID 42 (P): CB 31.741 31.741 31.988 -0.247 RESID 43 (E): N 118.723 118.723 118.995 -0.272 RESID 43 (E): HA 4.108 4.108 4.217 -0.109 RESID 43 (E): C 179.692 179.692 178.523 1.169 RESID 43 (E): CA 60.721 60.721 58.380 2.341 RESID 43 (E): CB 28.551 28.551 29.273 -0.722 RESID 43 (E): H 9.124 9.124 8.221 0.903 RESID 44 (L): N 121.970 121.970 119.864 2.106 RESID 44 (L): HA 4.340 4.340 4.449 -0.109 RESID 44 (L): C 178.924 178.924 178.591 0.333 RESID 44 (L): CA 57.472 57.472 56.846 0.626 RESID 44 (L): CB 42.432 42.432 42.265 0.167 RESID 44 (L): H 7.838 7.838 7.456 0.382 RESID 45 (R): N 122.130 122.130 119.553 2.577 RESID 45 (R): HA 4.093 4.093 3.903 0.190 RESID 45 (R): C 178.955 178.955 178.062 0.893 RESID 45 (R): CA 60.124 60.124 59.367 0.757 RESID 45 (R): CB 30.147 30.147 30.169 -0.022 RESID 45 (R): H 7.762 7.762 8.112 -0.350 RESID 46 (A): N 121.165 121.165 121.367 -0.202 RESID 46 (A): HA 4.136 4.136 4.075 0.061 RESID 46 (A): C 179.912 179.912 179.985 -0.073 RESID 46 (A): CA 54.945 54.945 55.115 -0.170 RESID 46 (A): CB 17.712 17.712 17.892 -0.180 RESID 46 (A): H 8.160 8.160 7.784 0.376 RESID 47 (E): N 120.906 120.906 118.638 2.268 RESID 47 (E): HA 4.053 4.053 4.058 -0.005 RESID 47 (E): C 178.039 178.039 179.196 -1.157 RESID 47 (E): CA 59.500 59.500 59.165 0.335 RESID 47 (E): CB 29.811 29.811 29.366 0.445 RESID 47 (E): H 7.918 7.918 7.699 0.219 RESID 48 (M): N 118.645 118.645 117.411 1.234 RESID 48 (M): HA 2.897 2.897 4.127 -1.230 RESID 48 (M): C 180.282 180.282 178.509 1.773 RESID 48 (M): CA 59.540 59.540 57.587 1.953 RESID 48 (M): CB 33.502 33.502 31.936 1.565 RESID 48 (M): H 8.047 8.047 7.502 0.545 RESID 49 (Q): N 122.104 122.104 117.439 4.665 RESID 49 (Q): HA 4.339 4.339 4.186 0.153 RESID 49 (Q): C 178.780 178.780 179.288 -0.508 RESID 49 (Q): CA 58.744 58.744 58.182 0.562 RESID 49 (Q): CB 28.238 28.238 28.375 -0.137 RESID 49 (Q): H 8.237 8.237 8.057 0.180 RESID 50 (E): N 121.947 121.947 120.714 1.233 RESID 50 (E): HA 3.969 3.969 4.152 -0.183 RESID 50 (E): C 178.863 178.863 178.155 0.708 RESID 50 (E): CA 59.131 59.131 58.647 0.484 RESID 50 (E): CB 29.719 29.719 29.616 0.103 RESID 50 (E): H 8.659 8.659 7.775 0.884 RESID 51 (R): N 115.832 115.832 117.540 -1.708 RESID 51 (R): HA 4.060 4.060 4.545 -0.485 RESID 51 (R): C 177.748 177.748 175.857 1.891 RESID 51 (R): CA 58.480 58.480 54.583 3.897 RESID 51 (R): CB 31.158 31.158 29.988 1.170 RESID 51 (R): H 8.231 8.231 7.626 0.605 RESID 52 (S): N 109.790 109.790 114.995 -5.205 RESID 52 (S): HA 3.759 3.759 4.235 -0.476 RESID 52 (S): C 174.149 174.149 175.079 -0.930 RESID 52 (S): CA 58.883 58.883 59.743 -0.860 RESID 52 (S): CB 66.744 66.744 63.685 3.059 RESID 52 (S): H 8.032 8.032 7.308 0.724 RESID 53 (G): N 112.524 112.524 114.239 -1.715 RESID 53 (G): C 173.690 173.690 173.450 0.240 RESID 53 (G): CA 46.093 46.093 45.650 0.443 RESID 53 (G): H 8.239 8.239 8.487 -0.248 RESID 54 (R): N 119.453 119.453 121.609 -2.156 RESID 54 (R): HA 4.653 4.653 4.475 0.178 RESID 54 (R): C 174.144 174.144 175.375 -1.231 RESID 54 (R): CA 54.660 54.660 55.646 -0.986 RESID 54 (R): CB 35.255 35.255 31.810 3.445 RESID 54 (R): H 8.309 8.309 8.289 0.020 RESID 55 (N): N 112.521 112.521 123.376 -10.855 RESID 55 (N): HA 4.693 4.693 4.822 -0.129 RESID 55 (N): C 175.197 175.197 175.462 -0.265 RESID 55 (N): CA 51.681 51.681 53.068 -1.387 RESID 55 (N): CB 39.468 39.468 38.068 1.400 RESID 55 (N): H 8.154 8.154 8.768 -0.614 RESID 56 (T): N 107.919 107.919 113.747 -5.828 RESID 56 (T): HA 4.356 4.356 4.307 0.049 RESID 56 (T): C 172.477 172.477 174.675 -2.198 RESID 56 (T): CA 59.438 59.438 62.309 -2.871 RESID 56 (T): CB 70.636 70.636 70.285 0.351 RESID 56 (T): H 6.778 6.778 7.303 -0.525 RESID 57 (F): N 117.789 117.789 118.769 -0.980 RESID 57 (F): HA 4.725 4.725 5.215 -0.490 RESID 57 (F): C 174.241 174.241 173.861 0.380 RESID 57 (F): CA 55.088 55.088 53.246 1.842 RESID 57 (F): CB 43.506 43.506 38.842 4.664 RESID 57 (F): H 8.469 8.469 6.962 1.507 RESID 58 (P): HA 5.613 5.613 4.558 1.055 RESID 58 (P): C 177.062 177.062 175.991 1.071 RESID 58 (P): CA 63.182 63.182 62.922 0.260 RESID 58 (P): CB 36.461 36.461 33.084 3.377 RESID 59 (Q): N 112.113 112.113 116.834 -4.721 RESID 59 (Q): HA 4.820 4.820 5.357 -0.537 RESID 59 (Q): C 175.655 175.655 176.104 -0.449 RESID 59 (Q): CA 55.168 55.168 54.389 0.778 RESID 59 (Q): CB 31.479 31.479 31.188 0.291 RESID 59 (Q): H 8.041 8.041 8.014 0.027 RESID 60 (I): N 123.134 123.134 122.499 0.635 RESID 60 (I): HA 4.958 4.958 4.589 0.369 RESID 60 (I): C 174.350 174.350 174.625 -0.275 RESID 60 (I): CA 61.174 61.174 59.383 1.791 RESID 60 (I): CB 40.828 40.828 39.677 1.151 RESID 60 (I): H 8.940 8.940 7.843 1.097 RESID 61 (F): N 128.163 128.163 122.068 6.095 RESID 61 (F): HA 5.393 5.393 4.765 0.628 RESID 61 (F): C 174.659 174.659 174.171 0.488 RESID 61 (F): CA 56.646 56.646 57.110 -0.464 RESID 61 (F): CB 41.735 41.735 43.803 -2.068 RESID 61 (F): H 9.645 9.645 8.883 0.762 RESID 62 (I): N 122.592 122.592 117.776 4.816 RESID 62 (I): HA 4.630 4.630 5.072 -0.442 RESID 62 (I): C 175.360 175.360 176.181 -0.821 RESID 62 (I): CA 61.008 61.008 59.712 1.296 RESID 62 (I): CB 39.569 39.569 40.115 -0.546 RESID 62 (I): H 9.066 9.066 8.152 0.914 RESID 63 (G): N 116.263 116.263 117.338 -1.075 RESID 63 (G): C 175.630 175.630 174.744 0.886 RESID 63 (G): CA 47.253 47.253 46.564 0.689 RESID 63 (G): H 9.307 9.307 8.351 0.956 RESID 64 (S): N 122.053 122.053 118.853 3.200 RESID 64 (S): HA 4.566 4.566 4.788 -0.222 RESID 64 (S): C 173.891 173.891 174.083 -0.192 RESID 64 (S): CA 59.071 59.071 57.748 1.323 RESID 64 (S): CB 63.895 63.895 63.720 0.175 RESID 64 (S): H 9.236 9.236 8.578 0.658 RESID 65 (V): N 124.553 124.553 122.106 2.447 RESID 65 (V): HA 4.077 4.077 4.396 -0.319 RESID 65 (V): C 175.294 175.294 174.278 1.016 RESID 65 (V): CA 62.735 62.735 61.116 1.619 RESID 65 (V): CB 33.078 33.078 34.895 -1.817 RESID 65 (V): H 8.494 8.494 7.967 0.527 RESID 66 (H): N 102.561 102.561 124.509 -21.948 RESID 66 (H): HA 4.362 4.362 4.320 0.042 RESID 66 (H): CA 54.613 54.613 55.706 -1.093 RESID 66 (H): CB 30.941 30.941 30.998 -0.057 RESID 66 (H): H 8.966 8.966 8.608 0.358 RESID 67 (V): N 130.151 130.151 125.401 4.750 RESID 67 (V): HA 3.430 3.430 4.252 -0.822 RESID 67 (V): C 174.677 174.677 175.455 -0.778 RESID 67 (V): CA 64.029 64.029 61.044 2.985 RESID 67 (V): CB 32.426 32.426 34.404 -1.978 RESID 67 (V): H 8.214 8.214 7.104 1.110 RESID 68 (G): N 102.768 102.768 114.407 -11.639 RESID 68 (G): C 173.023 173.023 174.408 -1.385 RESID 68 (G): CA 43.780 43.780 47.441 -3.661 RESID 68 (G): H 6.436 6.436 8.956 -2.520 RESID 69 (G): N 110.061 110.061 105.182 4.879 RESID 69 (G): C 175.375 175.375 174.477 0.898 RESID 69 (G): CA 43.923 43.923 44.830 -0.907 RESID 69 (G): H 9.004 9.004 7.484 1.520 RESID 70 (S): N 113.592 113.592 116.791 -3.199 RESID 70 (S): HA 3.894 3.894 3.761 0.133 RESID 70 (S): CA 62.816 62.816 61.722 1.094 RESID 70 (S): H 8.088 8.088 8.311 -0.223 RESID 71 (D): HA 4.404 4.404 4.256 0.148 RESID 71 (D): C 179.115 179.115 178.032 1.083 RESID 71 (D): CA 57.610 57.610 57.215 0.395 RESID 71 (D): CB 39.325 39.325 40.527 -1.202 RESID 72 (D): N 119.325 119.325 119.833 -0.508 RESID 72 (D): HA 4.346 4.346 4.420 -0.074 RESID 72 (D): C 177.816 177.816 178.577 -0.761 RESID 72 (D): CA 57.213 57.213 56.459 0.754 RESID 72 (D): CB 41.409 41.409 40.831 0.578 RESID 72 (D): H 7.232 7.232 7.525 -0.293 RESID 73 (L): N 121.336 121.336 121.229 0.107 RESID 73 (L): HA 3.773 3.773 3.853 -0.080 RESID 73 (L): C 177.957 177.957 178.646 -0.689 RESID 73 (L): CA 58.354 58.354 57.837 0.517 RESID 73 (L): CB 42.176 42.176 41.530 0.646 RESID 73 (L): H 7.789 7.789 7.761 0.028 RESID 74 (Y): N 116.570 116.570 117.515 -0.945 RESID 74 (Y): HA 3.749 3.749 4.251 -0.502 RESID 74 (Y): C 178.275 178.275 177.683 0.592 RESID 74 (Y): CA 62.698 62.698 60.482 2.216 RESID 74 (Y): CB 37.511 37.511 37.733 -0.221 RESID 74 (Y): H 8.318 8.318 8.207 0.111 RESID 75 (A): N 122.593 122.593 123.193 -0.600 RESID 75 (A): HA 4.255 4.255 4.031 0.224 RESID 75 (A): C 180.162 180.162 179.692 0.470 RESID 75 (A): CA 55.603 55.603 55.222 0.381 RESID 75 (A): CB 17.629 17.629 17.983 -0.354 RESID 75 (A): H 8.082 8.082 7.784 0.298 RESID 76 (L): N 116.647 116.647 118.542 -1.895 RESID 76 (L): HA 4.055 4.055 3.951 0.103 RESID 76 (L): C 179.538 179.538 178.897 0.641 RESID 76 (L): CA 57.856 57.856 57.855 0.001 RESID 76 (L): CB 42.677 42.677 41.400 1.277 RESID 76 (L): H 7.389 7.389 8.297 -0.908 RESID 77 (E): N 121.342 121.342 120.137 1.205 RESID 77 (E): HA 4.597 4.597 3.963 0.634 RESID 77 (E): C 179.674 179.674 179.088 0.586 RESID 77 (E): CA 58.031 58.031 59.624 -1.593 RESID 77 (E): CB 28.117 28.117 29.207 -1.090 RESID 77 (E): H 7.461 7.461 7.581 -0.120 RESID 78 (D): N 123.339 123.339 119.138 4.201 RESID 78 (D): HA 4.451 4.451 4.470 -0.019 RESID 78 (D): C 178.412 178.412 178.520 -0.108 RESID 78 (D): CA 57.470 57.470 56.850 0.620 RESID 78 (D): CB 40.544 40.544 41.059 -0.515 RESID 78 (D): H 8.650 8.650 8.101 0.549 RESID 79 (E): N 115.360 115.360 117.116 -1.756 RESID 79 (E): HA 4.332 4.332 4.202 0.130 RESID 79 (E): C 176.861 176.861 177.810 -0.949 RESID 79 (E): CA 56.315 56.315 57.070 -0.755 RESID 79 (E): CB 30.701 30.701 30.408 0.293 RESID 79 (E): H 7.791 7.791 8.113 -0.322 RESID 80 (G): N 108.851 108.851 107.600 1.251 RESID 80 (G): C 176.085 176.085 174.398 1.687 RESID 80 (G): CA 46.241 46.241 45.388 0.853 RESID 80 (G): H 8.078 8.078 8.004 0.074 RESID 81 (K): N 116.858 116.858 118.697 -1.839 RESID 81 (K): HA 4.445 4.445 4.664 -0.219 RESID 81 (K): C 176.789 176.789 176.551 0.238 RESID 81 (K): CA 56.568 56.568 55.368 1.200 RESID 81 (K): CB 36.004 36.004 33.070 2.934 RESID 81 (K): H 8.216 8.216 8.250 -0.034 RESID 82 (L): N 122.543 122.543 118.947 3.596 RESID 82 (L): HA 4.041 4.041 4.111 -0.070 RESID 82 (L): C 177.466 177.466 177.409 0.057 RESID 82 (L): CA 57.497 57.497 58.057 -0.560 RESID 82 (L): CB 40.489 40.489 41.513 -1.024 RESID 82 (L): H 7.516 7.516 7.838 -0.322 RESID 83 (D): N 119.643 119.643 120.341 -0.698 RESID 83 (D): HA 4.306 4.306 4.319 -0.013 RESID 83 (D): C 178.744 178.744 177.890 0.854 RESID 83 (D): CA 58.738 58.738 57.602 1.136 RESID 83 (D): CB 39.954 39.954 40.292 -0.338 RESID 83 (D): H 8.662 8.662 8.795 -0.133 RESID 84 (S): N 113.208 113.208 114.323 -1.115 RESID 84 (S): HA 4.266 4.266 4.417 -0.151 RESID 84 (S): C 177.581 177.581 175.815 1.766 RESID 84 (S): CA 61.483 61.483 60.423 1.060 RESID 84 (S): CB 62.667 62.667 63.087 -0.420 RESID 84 (S): H 8.425 8.425 8.221 0.204 RESID 85 (L): N 126.393 126.393 123.991 2.402 RESID 85 (L): HA 4.355 4.355 4.245 0.110 RESID 85 (L): C 178.692 178.692 177.938 0.754 RESID 85 (L): CA 58.409 58.409 57.796 0.613 RESID 85 (L): CB 41.515 41.515 42.032 -0.517 RESID 85 (L): H 7.577 7.577 7.287 0.290 RESID 86 (L): N 117.833 117.833 113.236 4.597 RESID 86 (L): HA 3.883 3.883 4.450 -0.567 RESID 86 (L): C 177.470 177.470 177.921 -0.451 RESID 86 (L): CA 57.781 57.781 56.804 0.976 RESID 86 (L): CB 41.802 41.802 41.609 0.193 RESID 86 (L): H 8.406 8.406 8.171 0.235 RESID 87 (K): N 113.997 113.997 117.322 -3.325 RESID 87 (K): HA 4.389 4.389 4.202 0.187 RESID 87 (K): C 178.282 178.282 177.434 0.848 RESID 87 (K): CA 58.334 58.334 58.307 0.027 RESID 87 (K): CB 33.913 33.913 33.517 0.396 RESID 87 (K): H 7.548 7.548 7.779 -0.231 RESID 88 (T): N 106.050 106.050 106.378 -0.328 RESID 88 (T): HA 4.545 4.545 4.526 0.019 RESID 88 (T): C 176.566 176.566 175.053 1.513 RESID 88 (T): CA 62.396 62.396 62.123 0.273 RESID 88 (T): CB 72.438 72.438 71.982 0.456 RESID 88 (T): H 8.178 8.178 7.974 0.204 RESID 89 (G): N 112.811 112.811 111.795 1.016 RESID 89 (G): C 171.985 171.985 173.540 -1.555 RESID 89 (G): CA 46.816 46.816 45.281 1.535 RESID 89 (G): H 9.153 9.153 8.385 0.768 RESID 90 (K): N 117.650 117.650 118.696 -1.046 RESID 90 (K): HA 4.510 4.510 4.420 0.090 RESID 90 (K): C 174.330 174.330 176.337 -2.007 RESID 90 (K): CA 54.609 54.609 55.644 -1.035 RESID 90 (K): CB 35.701 35.701 33.584 2.117 RESID 90 (K): H 7.940 7.940 7.300 0.640 RESID 91 (L): N 123.149 123.149 114.878 8.271 RESID 91 (L): HA 4.469 4.469 4.616 -0.147 RESID 91 (L): C 175.848 175.848 176.902 -1.054 RESID 91 (L): CA 54.600 54.600 55.371 -0.771 RESID 91 (L): CB 43.011 43.011 42.177 0.834 RESID 91 (L): H 8.501 8.501 8.357 0.144 N HA C CA CB H RESID 4 (S): -0.243 -0.074 0.358 0.077 -0.048 -0.047 RESID 5 (M): 2.662 -0.095 1.329 0.852 -0.285 0.398 RESID 6 (V): -0.775 -0.334 -0.310 0.401 -0.130 -0.448 RESID 7 (D): 3.487 -0.191 1.644 2.340 -1.574 -0.052 RESID 8 (V): 4.758 0.292 -0.705 0.342 -0.507 0.305 RESID 9 (I): 4.103 0.473 0.367 -0.812 -1.741 0.518 RESID 10 (I): 1.709 0.264 -0.663 -0.666 -0.777 0.127 RESID 11 (Y): 0.462 0.949 2.192 -0.927 1.481 0.236 RESID 12 (T): -4.523 1.126 -0.099 -1.203 1.810 1.206 RESID 13 (R): -4.847 0.346 -1.754 -1.809 1.175 0.285 RESID 14 (P): ----- -0.194 0.681 -5.113 0.243 ----- RESID 15 (G): -4.738 ----- -0.387 0.895 ----- -0.071 RESID 16 (C): 0.194 0.675 2.855 -4.604 4.474 -1.380 RESID 17 (P): ----- 0.070 1.844 1.924 0.063 ----- RESID 18 (Y): 3.235 -0.139 2.989 3.529 2.148 -0.531 RESID 19 (C): 7.193 -0.870 2.261 8.633 2.881 -0.131 RESID 20 (A): -3.268 -0.029 1.328 1.300 -0.855 -1.415 RESID 21 (R): 0.438 0.130 ----- -1.781 0.140 -0.328 RESID 22 (A): 3.292 0.452 -1.068 0.611 1.234 -0.661 RESID 23 (K): -1.561 -0.265 -0.581 2.524 -0.165 0.505 RESID 24 (A): -2.809 0.090 0.753 -0.089 -0.212 0.368 RESID 25 (L): 0.082 0.107 -0.878 0.141 -0.958 -0.451 RESID 26 (L): -1.381 -0.089 -0.350 0.149 -0.268 0.054 RESID 27 (A): 0.944 0.128 2.495 0.780 -0.202 0.726 RESID 28 (R): 1.854 -0.060 1.623 0.902 -0.793 0.047 RESID 29 (K): -0.527 -0.256 0.372 -0.497 -0.978 0.232 RESID 30 (G): -1.187 ----- -1.038 -0.409 ----- 0.500 RESID 31 (A): 0.673 0.213 0.087 -0.643 -0.264 -0.095 RESID 32 (E): 1.953 0.045 0.772 -0.182 -1.434 -0.073 RESID 33 (F): -3.240 0.083 0.000 -0.697 0.384 0.209 RESID 34 (N): 0.843 0.033 -1.117 -0.681 -1.323 0.312 RESID 35 (E): 1.824 0.307 -0.999 -1.769 0.575 0.035 RESID 36 (I): 6.847 0.038 0.534 0.411 1.041 1.124 RESID 37 (D): -0.882 0.584 1.332 -1.498 -0.822 0.020 RESID 38 (A): 5.093 0.117 -2.431 0.723 -0.393 1.190 RESID 39 (S): 0.272 0.293 2.961 -0.256 3.173 -0.258 RESID 40 (A): 1.892 -0.260 1.046 1.967 -0.171 -0.793 RESID 41 (T): -6.873 0.150 0.261 -0.378 0.394 -0.420 RESID 42 (P): ----- -0.118 1.312 0.033 -0.247 ----- RESID 43 (E): -0.272 -0.109 1.169 2.341 -0.722 0.903 RESID 44 (L): 2.106 -0.109 0.333 0.626 0.167 0.382 RESID 45 (R): 2.577 0.190 0.893 0.757 -0.022 -0.350 RESID 46 (A): -0.202 0.061 -0.073 -0.170 -0.180 0.376 RESID 47 (E): 2.268 -0.005 -1.157 0.335 0.445 0.219 RESID 48 (M): 1.234 -1.230 1.773 1.953 1.565 0.545 RESID 49 (Q): 4.665 0.153 -0.508 0.562 -0.137 0.180 RESID 50 (E): 1.233 -0.183 0.708 0.484 0.103 0.884 RESID 51 (R): -1.708 -0.485 1.891 3.897 1.170 0.605 RESID 52 (S): -5.205 -0.476 -0.930 -0.860 3.059 0.724 RESID 53 (G): -1.715 ----- 0.240 0.443 ----- -0.248 RESID 54 (R): -2.156 0.178 -1.231 -0.986 3.445 0.020 RESID 55 (N): -10.855 -0.129 -0.265 -1.387 1.400 -0.614 RESID 56 (T): -5.828 0.049 -2.198 -2.871 0.351 -0.525 RESID 57 (F): -0.980 -0.490 0.380 1.842 4.664 1.507 RESID 58 (P): ----- 1.055 1.071 0.260 3.377 ----- RESID 59 (Q): -4.721 -0.537 -0.449 0.778 0.291 0.027 RESID 60 (I): 0.635 0.369 -0.275 1.791 1.151 1.097 RESID 61 (F): 6.095 0.628 0.488 -0.464 -2.068 0.762 RESID 62 (I): 4.816 -0.442 -0.821 1.296 -0.546 0.914 RESID 63 (G): -1.075 ----- 0.886 0.689 ----- 0.956 RESID 64 (S): 3.200 -0.222 -0.192 1.323 0.175 0.658 RESID 65 (V): 2.447 -0.319 1.016 1.619 -1.817 0.527 RESID 66 (H): -21.948 0.042 ----- -1.093 -0.057 0.358 RESID 67 (V): 4.750 -0.822 -0.778 2.985 -1.978 1.110 RESID 68 (G): -11.639 ----- -1.385 -3.661 ----- -2.520 RESID 69 (G): 4.879 ----- 0.898 -0.907 ----- 1.520 RESID 70 (S): -3.199 0.133 ----- 1.094 ----- -0.223 RESID 71 (D): ----- 0.148 1.083 0.395 -1.202 ----- RESID 72 (D): -0.508 -0.074 -0.761 0.754 0.578 -0.293 RESID 73 (L): 0.107 -0.080 -0.689 0.517 0.646 0.028 RESID 74 (Y): -0.945 -0.502 0.592 2.216 -0.221 0.111 RESID 75 (A): -0.600 0.224 0.470 0.381 -0.354 0.298 RESID 76 (L): -1.895 0.103 0.641 0.001 1.277 -0.908 RESID 77 (E): 1.205 0.634 0.586 -1.593 -1.090 -0.120 RESID 78 (D): 4.201 -0.019 -0.108 0.620 -0.515 0.549 RESID 79 (E): -1.756 0.130 -0.949 -0.755 0.293 -0.322 RESID 80 (G): 1.251 ----- 1.687 0.853 ----- 0.074 RESID 81 (K): -1.839 -0.219 0.238 1.200 2.934 -0.034 RESID 82 (L): 3.596 -0.070 0.057 -0.560 -1.024 -0.322 RESID 83 (D): -0.698 -0.013 0.854 1.136 -0.338 -0.133 RESID 84 (S): -1.115 -0.151 1.766 1.060 -0.420 0.204 RESID 85 (L): 2.402 0.110 0.754 0.613 -0.517 0.290 RESID 86 (L): 4.597 -0.567 -0.451 0.976 0.193 0.235 RESID 87 (K): -3.325 0.187 0.848 0.027 0.396 -0.231 RESID 88 (T): -0.328 0.019 1.513 0.273 0.456 0.204 RESID 89 (G): 1.016 ----- -1.555 1.535 ----- 0.768 RESID 90 (K): -1.046 0.090 -2.007 -1.035 2.117 0.640 RESID 91 (L): 8.271 -0.147 -1.054 -0.771 0.834 0.144 DATA CS_STAT_INFO N RMS: 4.284 ppm Count: 84 Average Difference: -0.017 +/- 4.310 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 97 Average Difference: -0.056 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.209 ppm Count: 86 Average Difference: -0.279 +/- 1.184 ppm DATA CS_STAT_INFO CA RMS: 1.759 ppm Count: 89 Average Difference: -0.291 +/- 1.745 ppm DATA CS_STAT_INFO CB RMS: 1.439 ppm Count: 79 Average Difference: -0.316 +/- 1.413 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 84 Average Difference: -0.150 +/- 0.639 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.312 110.312 107.717 2.595 RESID 3 (G): C 174.169 174.169 173.859 0.310 RESID 3 (G): CA 45.475 45.475 45.063 0.412 RESID 3 (G): H 8.679 8.679 8.061 0.618 RESID 4 (S): N 115.617 115.617 116.101 -0.484 RESID 4 (S): HA 4.499 4.499 4.638 -0.139 RESID 4 (S): C 174.408 174.408 173.893 0.515 RESID 4 (S): CA 58.541 58.541 58.248 0.293 RESID 4 (S): CB 63.920 63.920 63.495 0.425 RESID 4 (S): H 8.237 8.237 8.361 -0.124 RESID 5 (M): N 121.390 121.390 120.713 0.677 RESID 5 (M): HA 4.702 4.702 4.632 0.070 RESID 5 (M): C 176.122 176.122 175.852 0.270 RESID 5 (M): CA 55.600 55.600 54.467 1.133 RESID 5 (M): CB 34.357 34.357 34.625 -0.268 RESID 5 (M): H 8.309 8.309 7.476 0.833 RESID 6 (V): N 117.990 117.990 116.258 1.732 RESID 6 (V): HA 4.201 4.201 4.596 -0.395 RESID 6 (V): C 174.450 174.450 174.384 0.066 RESID 6 (V): CA 61.418 61.418 60.053 1.365 RESID 6 (V): CB 32.585 32.585 34.855 -2.270 RESID 6 (V): H 8.175 8.175 8.211 -0.036 RESID 7 (D): N 121.785 121.785 119.429 2.356 RESID 7 (D): HA 4.568 4.568 5.033 -0.465 RESID 7 (D): C 175.866 175.866 175.467 0.399 RESID 7 (D): CA 55.168 55.168 53.189 1.979 RESID 7 (D): CB 41.599 41.599 44.450 -2.851 RESID 7 (D): H 8.332 8.332 8.205 0.127 RESID 8 (V): N 124.023 124.023 120.145 3.878 RESID 8 (V): HA 4.998 4.998 4.943 0.055 RESID 8 (V): C 174.859 174.859 176.174 -1.315 RESID 8 (V): CA 61.461 61.461 62.510 -1.049 RESID 8 (V): CB 33.321 33.321 32.880 0.441 RESID 8 (V): H 8.658 8.658 8.568 0.090 RESID 9 (I): N 129.744 129.744 125.487 4.257 RESID 9 (I): HA 5.011 5.011 4.505 0.506 RESID 9 (I): C 174.323 174.323 174.265 0.058 RESID 9 (I): CA 59.697 59.697 60.506 -0.809 RESID 9 (I): CB 41.279 41.279 41.640 -0.361 RESID 9 (I): H 9.306 9.306 8.910 0.396 RESID 10 (I): N 123.657 123.657 125.708 -2.051 RESID 10 (I): HA 5.399 5.399 5.105 0.294 RESID 10 (I): C 173.066 173.066 174.204 -1.138 RESID 10 (I): CA 58.489 58.489 58.656 -0.167 RESID 10 (I): CB 41.797 41.797 41.895 -0.098 RESID 10 (I): H 8.734 8.734 8.664 0.070 RESID 11 (Y): N 128.973 128.973 128.987 -0.014 RESID 11 (Y): HA 5.687 5.687 4.728 0.959 RESID 11 (Y): C 176.756 176.756 174.546 2.210 RESID 11 (Y): CA 57.408 57.408 58.723 -1.315 RESID 11 (Y): CB 40.284 40.284 38.869 1.415 RESID 11 (Y): H 9.292 9.292 8.898 0.394 RESID 12 (T): N 112.725 112.725 116.662 -3.937 RESID 12 (T): HA 5.732 5.732 4.516 1.216 RESID 12 (T): C 172.866 172.866 172.656 0.210 RESID 12 (T): CA 59.671 59.671 60.748 -1.077 RESID 12 (T): CB 72.735 72.735 71.037 1.698 RESID 12 (T): H 9.253 9.253 7.685 1.568 RESID 13 (R): N 116.857 116.857 121.898 -5.041 RESID 13 (R): HA 4.785 4.785 4.586 0.199 RESID 13 (R): C 173.407 173.407 175.440 -2.033 RESID 13 (R): CA 53.254 53.254 55.001 -1.747 RESID 13 (R): CB 31.597 31.597 30.265 1.332 RESID 13 (R): H 8.695 8.695 8.557 0.138 RESID 14 (P): HA 4.161 4.161 4.728 -0.567 RESID 14 (P): C 177.642 177.642 177.153 0.489 RESID 14 (P): CA 57.978 57.978 64.260 -6.282 RESID 14 (P): CB 30.197 30.197 32.472 -2.275 RESID 15 (G): N 108.958 108.958 105.657 3.301 RESID 15 (G): C 173.520 173.520 174.154 -0.634 RESID 15 (G): CA 46.033 46.033 44.846 1.187 RESID 15 (G): H 8.534 8.534 8.367 0.167 RESID 16 (C): N 122.701 122.701 120.706 1.995 RESID 16 (C): HA 5.035 5.035 4.773 0.262 RESID 16 (C): C 175.994 175.994 175.151 0.843 RESID 16 (C): CA 55.218 55.218 57.507 -2.289 RESID 16 (C): CB 31.714 31.714 26.528 5.186 RESID 16 (C): H 7.476 7.476 8.011 -0.535 RESID 17 (P): HA 4.340 4.340 4.220 0.120 RESID 17 (P): C 178.531 178.531 176.343 2.188 RESID 17 (P): CA 64.531 64.531 64.426 0.105 RESID 17 (P): CB 32.140 32.140 31.583 0.557 RESID 18 (Y): N 121.799 121.799 116.319 5.480 RESID 18 (Y): HA 4.422 4.422 4.847 -0.425 RESID 18 (Y): C 178.508 178.508 175.123 3.385 RESID 18 (Y): CA 61.076 61.076 54.245 6.831 RESID 18 (Y): CB 38.433 38.433 35.894 2.539 RESID 18 (Y): H 8.148 8.148 8.925 -0.777 RESID 19 (C): N 122.966 122.966 121.946 1.020 RESID 19 (C): HA 4.002 4.002 4.502 -0.500 RESID 19 (C): C 177.642 177.642 174.936 2.706 RESID 19 (C): CA 64.471 64.471 57.542 6.929 RESID 19 (C): CB 31.017 31.017 25.568 5.449 RESID 19 (C): H 7.833 7.833 8.231 -0.398 RESID 20 (A): N 121.738 121.738 124.215 -2.477 RESID 20 (A): HA 4.150 4.150 4.298 -0.148 RESID 20 (A): C 180.531 180.531 179.051 1.480 RESID 20 (A): CA 55.584 55.584 54.318 1.266 RESID 20 (A): CB 18.029 18.029 19.102 -1.073 RESID 20 (A): H 7.080 7.080 7.747 -0.667 RESID 21 (R): N 119.812 119.812 118.464 1.348 RESID 21 (R): HA 4.242 4.242 4.120 0.122 RESID 21 (R): CA 57.925 57.925 58.481 -0.556 RESID 21 (R): CB 29.868 29.868 28.829 1.039 RESID 21 (R): H 8.039 8.039 7.909 0.130 RESID 22 (A): N 124.459 124.459 121.821 2.638 RESID 22 (A): HA 4.140 4.140 3.958 0.182 RESID 22 (A): C 178.267 178.267 179.472 -1.205 RESID 22 (A): CA 55.671 55.671 54.697 0.974 RESID 22 (A): CB 19.225 19.225 17.887 1.338 RESID 22 (A): H 7.768 7.768 8.353 -0.585 RESID 23 (K): N 116.014 116.014 117.718 -1.704 RESID 23 (K): HA 3.301 3.301 3.583 -0.282 RESID 23 (K): C 177.995 177.995 178.425 -0.430 RESID 23 (K): CA 60.722 60.722 57.909 2.813 RESID 23 (K): CB 31.650 31.650 31.679 -0.029 RESID 23 (K): H 7.984 7.984 7.447 0.537 RESID 24 (A): N 120.042 120.042 123.035 -2.993 RESID 24 (A): HA 4.210 4.210 4.059 0.151 RESID 24 (A): C 180.610 180.610 179.581 1.029 RESID 24 (A): CA 54.865 54.865 54.916 -0.051 RESID 24 (A): CB 17.936 17.936 18.049 -0.112 RESID 24 (A): H 8.040 8.040 7.831 0.209 RESID 25 (L): N 119.514 119.514 119.257 0.257 RESID 25 (L): HA 4.152 4.152 3.970 0.182 RESID 25 (L): C 177.834 177.834 178.707 -0.873 RESID 25 (L): CA 57.688 57.688 57.440 0.248 RESID 25 (L): CB 40.735 40.735 41.599 -0.864 RESID 25 (L): H 7.150 7.150 7.352 -0.202 RESID 26 (L): N 117.253 117.253 118.466 -1.213 RESID 26 (L): HA 3.753 3.753 3.770 -0.017 RESID 26 (L): C 178.553 178.553 178.759 -0.206 RESID 26 (L): CA 58.475 58.475 58.276 0.199 RESID 26 (L): CB 41.064 41.064 41.379 -0.315 RESID 26 (L): H 7.576 7.576 7.411 0.165 RESID 27 (A): N 119.606 119.606 118.361 1.245 RESID 27 (A): HA 4.341 4.341 4.198 0.143 RESID 27 (A): C 182.219 182.219 179.800 2.419 RESID 27 (A): CA 55.326 55.326 54.385 0.941 RESID 27 (A): CB 18.108 18.108 18.294 -0.186 RESID 27 (A): H 8.629 8.629 8.024 0.605 RESID 28 (R): N 121.081 121.081 119.688 1.393 RESID 28 (R): HA 4.165 4.165 4.203 -0.038 RESID 28 (R): C 178.659 178.659 177.356 1.303 RESID 28 (R): CA 59.181 59.181 58.305 0.876 RESID 28 (R): CB 29.920 29.920 30.681 -0.761 RESID 28 (R): H 7.992 7.992 7.869 0.123 RESID 29 (K): N 115.790 115.790 115.954 -0.164 RESID 29 (K): HA 4.234 4.234 4.496 -0.262 RESID 29 (K): C 176.666 176.666 176.254 0.412 RESID 29 (K): CA 54.945 54.945 55.514 -0.569 RESID 29 (K): CB 31.441 31.441 32.266 -0.825 RESID 29 (K): H 7.663 7.663 7.462 0.201 RESID 30 (G): N 107.767 107.767 109.027 -1.260 RESID 30 (G): C 174.014 174.014 175.029 -1.015 RESID 30 (G): CA 45.405 45.405 45.843 -0.438 RESID 30 (G): H 7.930 7.930 7.438 0.492 RESID 31 (A): N 122.192 122.192 121.311 0.881 RESID 31 (A): HA 4.503 4.503 4.258 0.245 RESID 31 (A): C 176.691 176.691 176.655 0.036 RESID 31 (A): CA 51.631 51.631 52.260 -0.629 RESID 31 (A): CB 19.938 19.938 20.509 -0.571 RESID 31 (A): H 7.844 7.844 8.151 -0.307 RESID 32 (E): N 123.903 123.903 119.320 4.583 RESID 32 (E): HA 4.235 4.235 4.461 -0.226 RESID 32 (E): C 176.080 176.080 175.354 0.726 RESID 32 (E): CA 55.735 55.735 55.659 0.076 RESID 32 (E): CB 29.777 29.777 32.286 -2.509 RESID 32 (E): H 8.337 8.337 8.566 -0.229 RESID 33 (F): N 116.634 116.634 115.296 1.338 RESID 33 (F): HA 5.232 5.232 5.133 0.099 RESID 33 (F): C 173.397 173.397 173.469 -0.072 RESID 33 (F): CA 55.221 55.221 56.690 -1.469 RESID 33 (F): CB 41.508 41.508 41.371 0.137 RESID 33 (F): H 7.640 7.640 7.666 -0.026 RESID 34 (N): N 120.133 120.133 119.139 0.994 RESID 34 (N): HA 4.971 4.971 4.839 0.132 RESID 34 (N): C 173.199 173.199 174.068 -0.869 RESID 34 (N): CA 52.180 52.180 52.100 0.080 RESID 34 (N): CB 39.840 39.840 40.972 -1.132 RESID 34 (N): H 8.921 8.921 8.468 0.453 RESID 35 (E): N 126.204 126.204 123.717 2.487 RESID 35 (E): HA 5.178 5.178 4.978 0.200 RESID 35 (E): C 175.185 175.185 175.787 -0.602 RESID 35 (E): CA 54.551 54.551 55.913 -1.362 RESID 35 (E): CB 31.437 31.437 31.554 -0.117 RESID 35 (E): H 8.758 8.758 8.611 0.147 RESID 36 (I): N 130.012 130.012 122.305 7.707 RESID 36 (I): HA 4.161 4.161 4.136 0.025 RESID 36 (I): C 174.987 174.987 174.672 0.315 RESID 36 (I): CA 60.183 60.183 60.094 0.088 RESID 36 (I): CB 40.273 40.273 40.577 -0.304 RESID 36 (I): H 9.080 9.080 7.977 1.103 RESID 37 (D): N 125.921 125.921 128.982 -3.061 RESID 37 (D): HA 5.002 5.002 4.647 0.355 RESID 37 (D): C 176.847 176.847 175.652 1.195 RESID 37 (D): CA 52.878 52.878 54.002 -1.123 RESID 37 (D): CB 39.290 39.290 39.629 -0.339 RESID 37 (D): H 8.515 8.515 8.617 -0.102 RESID 38 (A): N 130.525 130.525 125.675 4.850 RESID 38 (A): HA 4.658 4.658 4.432 0.226 RESID 38 (A): C 175.507 175.507 177.333 -1.826 RESID 38 (A): CA 51.920 51.920 51.633 0.287 RESID 38 (A): CB 20.612 20.612 20.601 0.011 RESID 38 (A): H 8.845 8.845 7.658 1.187 RESID 39 (S): N 111.653 111.653 112.393 -0.740 RESID 39 (S): HA 4.425 4.425 4.191 0.234 RESID 39 (S): C 176.988 176.988 174.332 2.656 RESID 39 (S): CA 59.504 59.504 59.047 0.457 RESID 39 (S): CB 64.768 64.768 62.825 1.943 RESID 39 (S): H 8.727 8.727 8.844 -0.117 RESID 40 (A): N 124.164 124.164 121.421 2.743 RESID 40 (A): HA 4.229 4.229 4.557 -0.328 RESID 40 (A): C 178.039 178.039 176.685 1.354 RESID 40 (A): CA 54.847 54.847 52.714 2.133 RESID 40 (A): CB 20.378 20.378 19.941 0.437 RESID 40 (A): H 7.543 7.543 8.304 -0.761 RESID 41 (T): N 106.060 106.060 112.704 -6.644 RESID 41 (T): HA 5.006 5.006 4.529 0.477 RESID 41 (T): C 173.200 173.200 172.212 0.988 RESID 41 (T): CA 57.856 57.856 60.156 -2.300 RESID 41 (T): CB 70.541 70.541 69.674 0.867 RESID 41 (T): H 7.162 7.162 7.730 -0.568 RESID 42 (P): HA 4.325 4.325 4.563 -0.238 RESID 42 (P): C 179.534 179.534 178.189 1.345 RESID 42 (P): CA 64.807 64.807 64.639 0.167 RESID 42 (P): CB 31.741 31.741 32.113 -0.372 RESID 43 (E): N 118.723 118.723 119.689 -0.966 RESID 43 (E): HA 4.108 4.108 4.195 -0.087 RESID 43 (E): C 179.692 179.692 178.301 1.391 RESID 43 (E): CA 60.721 60.721 59.025 1.696 RESID 43 (E): CB 28.551 28.551 29.418 -0.867 RESID 43 (E): H 9.124 9.124 8.185 0.939 RESID 44 (L): N 121.970 121.970 118.959 3.011 RESID 44 (L): HA 4.340 4.340 4.348 -0.008 RESID 44 (L): C 178.924 178.924 178.459 0.465 RESID 44 (L): CA 57.472 57.472 56.845 0.627 RESID 44 (L): CB 42.432 42.432 42.134 0.298 RESID 44 (L): H 7.838 7.838 7.569 0.270 RESID 45 (R): N 122.130 122.130 120.058 2.072 RESID 45 (R): HA 4.093 4.093 3.901 0.192 RESID 45 (R): C 178.955 178.955 178.194 0.761 RESID 45 (R): CA 60.124 60.124 59.676 0.448 RESID 45 (R): CB 30.147 30.147 30.202 -0.055 RESID 45 (R): H 7.762 7.762 8.647 -0.885 RESID 46 (A): N 121.165 121.165 119.866 1.299 RESID 46 (A): HA 4.136 4.136 4.068 0.068 RESID 46 (A): C 179.912 179.912 179.629 0.283 RESID 46 (A): CA 54.945 54.945 54.872 0.073 RESID 46 (A): CB 17.712 17.712 18.055 -0.343 RESID 46 (A): H 8.160 8.160 7.771 0.389 RESID 47 (E): N 120.906 120.906 119.326 1.580 RESID 47 (E): HA 4.053 4.053 4.042 0.011 RESID 47 (E): C 178.039 178.039 179.267 -1.228 RESID 47 (E): CA 59.500 59.500 58.933 0.567 RESID 47 (E): CB 29.811 29.811 29.311 0.500 RESID 47 (E): H 7.918 7.918 7.625 0.293 RESID 48 (M): N 118.645 118.645 118.205 0.440 RESID 48 (M): HA 2.897 2.897 4.143 -1.246 RESID 48 (M): C 180.282 180.282 178.739 1.543 RESID 48 (M): CA 59.540 59.540 57.225 2.315 RESID 48 (M): CB 33.502 33.502 31.556 1.946 RESID 48 (M): H 8.047 8.047 7.679 0.368 RESID 49 (Q): N 122.104 122.104 118.746 3.358 RESID 49 (Q): HA 4.339 4.339 4.029 0.310 RESID 49 (Q): C 178.780 178.780 177.527 1.253 RESID 49 (Q): CA 58.744 58.744 58.511 0.233 RESID 49 (Q): CB 28.238 28.238 28.511 -0.273 RESID 49 (Q): H 8.237 8.237 8.099 0.138 RESID 50 (E): N 121.947 121.947 118.026 3.921 RESID 50 (E): HA 3.969 3.969 4.134 -0.165 RESID 50 (E): C 178.863 178.863 178.068 0.795 RESID 50 (E): CA 59.131 59.131 58.470 0.661 RESID 50 (E): CB 29.719 29.719 29.888 -0.169 RESID 50 (E): H 8.659 8.659 7.953 0.706 RESID 51 (R): N 115.832 115.832 117.079 -1.247 RESID 51 (R): HA 4.060 4.060 4.591 -0.531 RESID 51 (R): C 177.748 177.748 176.077 1.671 RESID 51 (R): CA 58.480 58.480 54.109 4.371 RESID 51 (R): CB 31.158 31.158 30.486 0.672 RESID 51 (R): H 8.231 8.231 7.612 0.619 RESID 52 (S): N 109.790 109.790 115.070 -5.280 RESID 52 (S): HA 3.759 3.759 4.214 -0.455 RESID 52 (S): C 174.149 174.149 175.367 -1.218 RESID 52 (S): CA 58.883 58.883 60.049 -1.166 RESID 52 (S): CB 66.744 66.744 63.793 2.951 RESID 52 (S): H 8.032 8.032 7.594 0.438 RESID 53 (G): N 112.524 112.524 115.370 -2.846 RESID 53 (G): C 173.690 173.690 173.584 0.106 RESID 53 (G): CA 46.093 46.093 45.148 0.945 RESID 53 (G): H 8.239 8.239 8.776 -0.537 RESID 54 (R): N 119.453 119.453 119.276 0.177 RESID 54 (R): HA 4.653 4.653 4.619 0.034 RESID 54 (R): C 174.144 174.144 174.540 -0.396 RESID 54 (R): CA 54.660 54.660 55.260 -0.600 RESID 54 (R): CB 35.255 35.255 31.929 3.326 RESID 54 (R): H 8.309 8.309 8.226 0.083 RESID 55 (N): N 112.521 112.521 118.997 -6.476 RESID 55 (N): HA 4.693 4.693 4.822 -0.129 RESID 55 (N): C 175.197 175.197 175.370 -0.173 RESID 55 (N): CA 51.681 51.681 52.598 -0.917 RESID 55 (N): CB 39.468 39.468 37.943 1.525 RESID 55 (N): H 8.154 8.154 8.501 -0.347 RESID 56 (T): N 107.919 107.919 111.835 -3.916 RESID 56 (T): HA 4.356 4.356 4.153 0.203 RESID 56 (T): C 172.477 172.477 175.026 -2.549 RESID 56 (T): CA 59.438 59.438 61.963 -2.525 RESID 56 (T): CB 70.636 70.636 69.596 1.040 RESID 56 (T): H 6.778 6.778 7.302 -0.524 RESID 57 (F): N 117.789 117.789 118.835 -1.046 RESID 57 (F): HA 4.725 4.725 4.534 0.191 RESID 57 (F): C 174.241 174.241 174.467 -0.226 RESID 57 (F): CA 55.088 55.088 55.420 -0.332 RESID 57 (F): CB 43.506 43.506 36.919 6.587 RESID 57 (F): H 8.469 8.469 7.566 0.903 RESID 58 (P): HA 5.613 5.613 4.517 1.096 RESID 58 (P): C 177.062 177.062 175.957 1.105 RESID 58 (P): CA 63.182 63.182 62.740 0.442 RESID 58 (P): CB 36.461 36.461 33.023 3.438 RESID 59 (Q): N 112.113 112.113 117.524 -5.411 RESID 59 (Q): HA 4.820 4.820 4.801 0.019 RESID 59 (Q): C 175.655 175.655 175.591 0.064 RESID 59 (Q): CA 55.168 55.168 54.640 0.528 RESID 59 (Q): CB 31.479 31.479 31.032 0.447 RESID 59 (Q): H 8.041 8.041 8.150 -0.109 RESID 60 (I): N 123.134 123.134 122.125 1.009 RESID 60 (I): HA 4.958 4.958 4.641 0.317 RESID 60 (I): C 174.350 174.350 174.640 -0.290 RESID 60 (I): CA 61.174 61.174 59.458 1.716 RESID 60 (I): CB 40.828 40.828 39.567 1.261 RESID 60 (I): H 8.940 8.940 8.025 0.915 RESID 61 (F): N 128.163 128.163 123.527 4.636 RESID 61 (F): HA 5.393 5.393 5.304 0.089 RESID 61 (F): C 174.659 174.659 174.774 -0.115 RESID 61 (F): CA 56.646 56.646 56.523 0.123 RESID 61 (F): CB 41.735 41.735 42.828 -1.093 RESID 61 (F): H 9.645 9.645 8.586 1.059 RESID 62 (I): N 122.592 122.592 119.913 2.679 RESID 62 (I): HA 4.630 4.630 4.790 -0.160 RESID 62 (I): C 175.360 175.360 175.804 -0.444 RESID 62 (I): CA 61.008 61.008 59.838 1.170 RESID 62 (I): CB 39.569 39.569 38.313 1.256 RESID 62 (I): H 9.066 9.066 7.937 1.129 RESID 63 (G): N 116.263 116.263 117.619 -1.356 RESID 63 (G): C 175.630 175.630 175.028 0.602 RESID 63 (G): CA 47.253 47.253 45.382 1.871 RESID 63 (G): H 9.307 9.307 8.336 0.971 RESID 64 (S): N 122.053 122.053 111.843 10.210 RESID 64 (S): HA 4.566 4.566 4.263 0.303 RESID 64 (S): C 173.891 173.891 173.679 0.212 RESID 64 (S): CA 59.071 59.071 59.747 -0.676 RESID 64 (S): CB 63.895 63.895 62.680 1.215 RESID 64 (S): H 9.236 9.236 8.667 0.569 RESID 65 (V): N 124.553 124.553 119.607 4.946 RESID 65 (V): HA 4.077 4.077 4.263 -0.186 RESID 65 (V): C 175.294 175.294 174.767 0.527 RESID 65 (V): CA 62.735 62.735 61.608 1.127 RESID 65 (V): CB 33.078 33.078 33.316 -0.238 RESID 65 (V): H 8.494 8.494 7.490 1.004 RESID 66 (H): N 102.561 102.561 124.877 -22.316 RESID 66 (H): HA 4.362 4.362 3.619 0.743 RESID 66 (H): CA 54.613 54.613 55.506 -0.893 RESID 66 (H): CB 30.941 30.941 30.489 0.452 RESID 66 (H): H 8.966 8.966 8.463 0.503 RESID 67 (V): N 130.151 130.151 126.213 3.938 RESID 67 (V): HA 3.430 3.430 4.280 -0.850 RESID 67 (V): C 174.677 174.677 175.874 -1.197 RESID 67 (V): CA 64.029 64.029 60.872 3.157 RESID 67 (V): CB 32.426 32.426 34.691 -2.265 RESID 67 (V): H 8.214 8.214 7.588 0.626 RESID 68 (G): N 102.768 102.768 113.019 -10.251 RESID 68 (G): C 173.023 173.023 174.578 -1.555 RESID 68 (G): CA 43.780 43.780 46.872 -3.092 RESID 68 (G): H 6.436 6.436 9.011 -2.575 RESID 69 (G): N 110.061 110.061 106.427 3.634 RESID 69 (G): C 175.375 175.375 174.832 0.543 RESID 69 (G): CA 43.923 43.923 44.552 -0.629 RESID 69 (G): H 9.004 9.004 7.372 1.632 RESID 70 (S): N 113.592 113.592 116.653 -3.061 RESID 70 (S): HA 3.894 3.894 3.927 -0.033 RESID 70 (S): CA 62.816 62.816 62.420 0.396 RESID 70 (S): H 8.088 8.088 8.402 -0.314 RESID 71 (D): HA 4.404 4.404 4.304 0.100 RESID 71 (D): C 179.115 179.115 178.094 1.021 RESID 71 (D): CA 57.610 57.610 56.943 0.667 RESID 71 (D): CB 39.325 39.325 40.392 -1.067 RESID 72 (D): N 119.325 119.325 120.097 -0.772 RESID 72 (D): HA 4.346 4.346 4.463 -0.117 RESID 72 (D): C 177.816 177.816 178.620 -0.804 RESID 72 (D): CA 57.213 57.213 56.686 0.527 RESID 72 (D): CB 41.409 41.409 40.844 0.564 RESID 72 (D): H 7.232 7.232 7.569 -0.337 RESID 73 (L): N 121.336 121.336 121.190 0.146 RESID 73 (L): HA 3.773 3.773 3.877 -0.104 RESID 73 (L): C 177.957 177.957 178.389 -0.432 RESID 73 (L): CA 58.354 58.354 57.973 0.381 RESID 73 (L): CB 42.176 42.176 41.946 0.230 RESID 73 (L): H 7.789 7.789 8.100 -0.311 RESID 74 (Y): N 116.570 116.570 117.076 -0.506 RESID 74 (Y): HA 3.749 3.749 4.286 -0.537 RESID 74 (Y): C 178.275 178.275 177.148 1.127 RESID 74 (Y): CA 62.698 62.698 60.557 2.141 RESID 74 (Y): CB 37.511 37.511 37.893 -0.382 RESID 74 (Y): H 8.318 8.318 8.279 0.039 RESID 75 (A): N 122.593 122.593 123.019 -0.426 RESID 75 (A): HA 4.255 4.255 4.090 0.165 RESID 75 (A): C 180.162 180.162 178.858 1.304 RESID 75 (A): CA 55.603 55.603 54.890 0.713 RESID 75 (A): CB 17.629 17.629 18.542 -0.913 RESID 75 (A): H 8.082 8.082 7.862 0.220 RESID 76 (L): N 116.647 116.647 119.035 -2.388 RESID 76 (L): HA 4.055 4.055 3.848 0.207 RESID 76 (L): C 179.538 179.538 179.383 0.155 RESID 76 (L): CA 57.856 57.856 57.920 -0.064 RESID 76 (L): CB 42.677 42.677 41.614 1.063 RESID 76 (L): H 7.389 7.389 8.467 -1.078 RESID 77 (E): N 121.342 121.342 118.887 2.455 RESID 77 (E): HA 4.597 4.597 3.937 0.660 RESID 77 (E): C 179.674 179.674 178.759 0.915 RESID 77 (E): CA 58.031 58.031 59.085 -1.054 RESID 77 (E): CB 28.117 28.117 28.651 -0.534 RESID 77 (E): H 7.461 7.461 7.902 -0.441 RESID 78 (D): N 123.339 123.339 119.627 3.712 RESID 78 (D): HA 4.451 4.451 4.444 0.007 RESID 78 (D): C 178.412 178.412 178.359 0.053 RESID 78 (D): CA 57.470 57.470 57.009 0.461 RESID 78 (D): CB 40.544 40.544 40.949 -0.405 RESID 78 (D): H 8.650 8.650 7.551 1.099 RESID 79 (E): N 115.360 115.360 116.332 -0.972 RESID 79 (E): HA 4.332 4.332 4.267 0.065 RESID 79 (E): C 176.861 176.861 177.821 -0.960 RESID 79 (E): CA 56.315 56.315 56.904 -0.589 RESID 79 (E): CB 30.701 30.701 30.375 0.326 RESID 79 (E): H 7.791 7.791 7.966 -0.175 RESID 80 (G): N 108.851 108.851 107.410 1.441 RESID 80 (G): C 176.085 176.085 174.315 1.770 RESID 80 (G): CA 46.241 46.241 45.068 1.173 RESID 80 (G): H 8.078 8.078 8.106 -0.028 RESID 81 (K): N 116.858 116.858 120.073 -3.215 RESID 81 (K): HA 4.445 4.445 4.657 -0.212 RESID 81 (K): C 176.789 176.789 176.005 0.784 RESID 81 (K): CA 56.568 56.568 54.997 1.571 RESID 81 (K): CB 36.004 36.004 33.407 2.597 RESID 81 (K): H 8.216 8.216 8.368 -0.152 RESID 82 (L): N 122.543 122.543 114.891 7.652 RESID 82 (L): HA 4.041 4.041 4.299 -0.258 RESID 82 (L): C 177.466 177.466 177.655 -0.189 RESID 82 (L): CA 57.497 57.497 57.305 0.192 RESID 82 (L): CB 40.489 40.489 42.318 -1.829 RESID 82 (L): H 7.516 7.516 7.762 -0.246 RESID 83 (D): N 119.643 119.643 120.360 -0.717 RESID 83 (D): HA 4.306 4.306 4.324 -0.018 RESID 83 (D): C 178.744 178.744 178.123 0.621 RESID 83 (D): CA 58.738 58.738 57.099 1.639 RESID 83 (D): CB 39.954 39.954 40.035 -0.081 RESID 83 (D): H 8.662 8.662 8.605 0.057 RESID 84 (S): N 113.208 113.208 113.551 -0.343 RESID 84 (S): HA 4.266 4.266 4.314 -0.048 RESID 84 (S): C 177.581 177.581 175.927 1.654 RESID 84 (S): CA 61.483 61.483 60.113 1.370 RESID 84 (S): CB 62.667 62.667 63.216 -0.549 RESID 84 (S): H 8.425 8.425 8.430 -0.005 RESID 85 (L): N 126.393 126.393 122.767 3.626 RESID 85 (L): HA 4.355 4.355 4.328 0.027 RESID 85 (L): C 178.692 178.692 177.221 1.471 RESID 85 (L): CA 58.409 58.409 57.923 0.486 RESID 85 (L): CB 41.515 41.515 42.430 -0.915 RESID 85 (L): H 7.577 7.577 7.478 0.099 RESID 86 (L): N 117.833 117.833 113.933 3.900 RESID 86 (L): HA 3.883 3.883 4.454 -0.571 RESID 86 (L): C 177.470 177.470 177.952 -0.482 RESID 86 (L): CA 57.781 57.781 56.517 1.264 RESID 86 (L): CB 41.802 41.802 41.389 0.413 RESID 86 (L): H 8.406 8.406 8.450 -0.044 RESID 87 (K): N 113.997 113.997 118.109 -4.112 RESID 87 (K): HA 4.389 4.389 4.472 -0.083 RESID 87 (K): C 178.282 178.282 176.136 2.146 RESID 87 (K): CA 58.334 58.334 57.316 1.018 RESID 87 (K): CB 33.913 33.913 34.580 -0.667 RESID 87 (K): H 7.548 7.548 7.752 -0.204 RESID 88 (T): N 106.050 106.050 109.273 -3.223 RESID 88 (T): HA 4.545 4.545 4.572 -0.027 RESID 88 (T): C 176.566 176.566 175.119 1.447 RESID 88 (T): CA 62.396 62.396 60.539 1.857 RESID 88 (T): CB 72.438 72.438 69.114 3.324 RESID 88 (T): H 8.178 8.178 7.569 0.609 RESID 89 (G): N 112.811 112.811 110.242 2.569 RESID 89 (G): C 171.985 171.985 174.427 -2.442 RESID 89 (G): CA 46.816 46.816 46.226 0.590 RESID 89 (G): H 9.153 9.153 7.727 1.426 RESID 90 (K): N 117.650 117.650 118.022 -0.372 RESID 90 (K): HA 4.510 4.510 4.301 0.209 RESID 90 (K): C 174.330 174.330 177.192 -2.862 RESID 90 (K): CA 54.609 54.609 57.252 -2.643 RESID 90 (K): CB 35.701 35.701 32.513 3.188 RESID 90 (K): H 7.940 7.940 7.379 0.561 RESID 91 (L): N 123.149 123.149 120.287 2.862 RESID 91 (L): HA 4.469 4.469 4.463 0.006 RESID 91 (L): C 175.848 175.848 177.381 -1.533 RESID 91 (L): CA 54.600 54.600 55.605 -1.006 RESID 91 (L): CB 43.011 43.011 42.113 0.898 RESID 91 (L): H 8.501 8.501 8.642 -0.141 N HA C CA CB H RESID 4 (S): -0.484 -0.139 0.515 0.293 0.425 -0.124 RESID 5 (M): 0.677 0.070 0.270 1.133 -0.268 0.833 RESID 6 (V): 1.732 -0.395 0.066 1.365 -2.270 -0.036 RESID 7 (D): 2.356 -0.465 0.399 1.979 -2.851 0.127 RESID 8 (V): 3.878 0.055 -1.315 -1.049 0.441 0.090 RESID 9 (I): 4.257 0.506 0.058 -0.809 -0.361 0.396 RESID 10 (I): -2.051 0.294 -1.138 -0.167 -0.098 0.070 RESID 11 (Y): -0.014 0.959 2.210 -1.315 1.415 0.394 RESID 12 (T): -3.937 1.216 0.210 -1.077 1.698 1.568 RESID 13 (R): -5.041 0.199 -2.033 -1.747 1.332 0.138 RESID 14 (P): ----- -0.567 0.489 -6.282 -2.275 ----- RESID 15 (G): 3.301 ----- -0.634 1.187 ----- 0.167 RESID 16 (C): 1.995 0.262 0.843 -2.289 5.186 -0.535 RESID 17 (P): ----- 0.120 2.188 0.105 0.557 ----- RESID 18 (Y): 5.480 -0.425 3.385 6.831 2.539 -0.777 RESID 19 (C): 1.020 -0.500 2.706 6.929 5.449 -0.398 RESID 20 (A): -2.477 -0.148 1.480 1.266 -1.073 -0.667 RESID 21 (R): 1.348 0.122 ----- -0.556 1.039 0.130 RESID 22 (A): 2.638 0.182 -1.205 0.974 1.338 -0.585 RESID 23 (K): -1.704 -0.282 -0.430 2.813 -0.029 0.537 RESID 24 (A): -2.993 0.151 1.029 -0.051 -0.112 0.209 RESID 25 (L): 0.257 0.182 -0.873 0.248 -0.864 -0.202 RESID 26 (L): -1.213 -0.017 -0.206 0.199 -0.315 0.165 RESID 27 (A): 1.245 0.143 2.419 0.941 -0.186 0.605 RESID 28 (R): 1.393 -0.038 1.303 0.876 -0.761 0.123 RESID 29 (K): -0.164 -0.262 0.412 -0.569 -0.825 0.201 RESID 30 (G): -1.260 ----- -1.015 -0.438 ----- 0.492 RESID 31 (A): 0.881 0.245 0.036 -0.629 -0.571 -0.307 RESID 32 (E): 4.583 -0.226 0.726 0.076 -2.509 -0.229 RESID 33 (F): 1.338 0.099 -0.072 -1.469 0.137 -0.026 RESID 34 (N): 0.994 0.132 -0.869 0.080 -1.132 0.453 RESID 35 (E): 2.487 0.200 -0.602 -1.362 -0.117 0.147 RESID 36 (I): 7.707 0.025 0.315 0.088 -0.304 1.103 RESID 37 (D): -3.061 0.355 1.195 -1.123 -0.339 -0.102 RESID 38 (A): 4.850 0.226 -1.826 0.287 0.011 1.187 RESID 39 (S): -0.740 0.234 2.656 0.457 1.943 -0.117 RESID 40 (A): 2.743 -0.328 1.354 2.133 0.437 -0.761 RESID 41 (T): -6.644 0.477 0.988 -2.300 0.867 -0.568 RESID 42 (P): ----- -0.238 1.345 0.167 -0.372 ----- RESID 43 (E): -0.966 -0.087 1.391 1.696 -0.867 0.939 RESID 44 (L): 3.011 -0.008 0.465 0.627 0.298 0.270 RESID 45 (R): 2.072 0.192 0.761 0.448 -0.055 -0.885 RESID 46 (A): 1.299 0.068 0.283 0.073 -0.343 0.389 RESID 47 (E): 1.580 0.011 -1.228 0.567 0.500 0.293 RESID 48 (M): 0.440 -1.246 1.543 2.315 1.946 0.368 RESID 49 (Q): 3.358 0.310 1.253 0.233 -0.273 0.138 RESID 50 (E): 3.921 -0.165 0.795 0.661 -0.169 0.706 RESID 51 (R): -1.247 -0.531 1.671 4.371 0.672 0.619 RESID 52 (S): -5.280 -0.455 -1.218 -1.166 2.951 0.438 RESID 53 (G): -2.846 ----- 0.106 0.945 ----- -0.537 RESID 54 (R): 0.177 0.034 -0.396 -0.600 3.326 0.083 RESID 55 (N): -6.476 -0.129 -0.173 -0.917 1.525 -0.347 RESID 56 (T): -3.916 0.203 -2.549 -2.525 1.040 -0.524 RESID 57 (F): -1.046 0.191 -0.226 -0.332 6.587 0.903 RESID 58 (P): ----- 1.096 1.105 0.442 3.438 ----- RESID 59 (Q): -5.411 0.019 0.064 0.528 0.447 -0.109 RESID 60 (I): 1.009 0.317 -0.290 1.716 1.261 0.915 RESID 61 (F): 4.636 0.089 -0.115 0.123 -1.093 1.059 RESID 62 (I): 2.679 -0.160 -0.444 1.170 1.256 1.129 RESID 63 (G): -1.356 ----- 0.602 1.871 ----- 0.971 RESID 64 (S): 10.210 0.303 0.212 -0.676 1.215 0.569 RESID 65 (V): 4.946 -0.186 0.527 1.127 -0.238 1.004 RESID 66 (H): -22.316 0.743 ----- -0.893 0.452 0.503 RESID 67 (V): 3.938 -0.850 -1.197 3.157 -2.265 0.626 RESID 68 (G): -10.251 ----- -1.555 -3.092 ----- -2.575 RESID 69 (G): 3.634 ----- 0.543 -0.629 ----- 1.632 RESID 70 (S): -3.061 -0.033 ----- 0.396 ----- -0.314 RESID 71 (D): ----- 0.100 1.021 0.667 -1.067 ----- RESID 72 (D): -0.772 -0.117 -0.804 0.527 0.564 -0.337 RESID 73 (L): 0.146 -0.104 -0.432 0.381 0.230 -0.311 RESID 74 (Y): -0.506 -0.537 1.127 2.141 -0.382 0.039 RESID 75 (A): -0.426 0.165 1.304 0.713 -0.913 0.220 RESID 76 (L): -2.388 0.207 0.155 -0.064 1.063 -1.078 RESID 77 (E): 2.455 0.660 0.915 -1.054 -0.534 -0.441 RESID 78 (D): 3.712 0.007 0.053 0.461 -0.405 1.099 RESID 79 (E): -0.972 0.065 -0.960 -0.589 0.326 -0.175 RESID 80 (G): 1.441 ----- 1.770 1.173 ----- -0.028 RESID 81 (K): -3.215 -0.212 0.784 1.571 2.597 -0.152 RESID 82 (L): 7.652 -0.258 -0.189 0.192 -1.829 -0.246 RESID 83 (D): -0.717 -0.018 0.621 1.639 -0.081 0.057 RESID 84 (S): -0.343 -0.048 1.654 1.370 -0.549 -0.005 RESID 85 (L): 3.626 0.027 1.471 0.486 -0.915 0.099 RESID 86 (L): 3.900 -0.571 -0.482 1.264 0.413 -0.044 RESID 87 (K): -4.112 -0.083 2.146 1.018 -0.667 -0.204 RESID 88 (T): -3.223 -0.027 1.447 1.857 3.324 0.609 RESID 89 (G): 2.569 ----- -2.442 0.590 ----- 1.426 RESID 90 (K): -0.372 0.209 -2.862 -2.643 3.188 0.561 RESID 91 (L): 2.862 0.006 -1.533 -1.006 0.898 -0.141 DATA CS_STAT_INFO N RMS: 4.212 ppm Count: 84 Average Difference: -0.262 +/- 4.229 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 97 Average Difference: -0.052 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.256 ppm Count: 86 Average Difference: -0.272 +/- 1.233 ppm DATA CS_STAT_INFO CA RMS: 1.790 ppm Count: 89 Average Difference: -0.336 +/- 1.768 ppm DATA CS_STAT_INFO CB RMS: 1.749 ppm Count: 79 Average Difference: -0.431 +/- 1.706 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 84 Average Difference: -0.161 +/- 0.646 ppm