For BMRB entry 18811: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 18 (G): N 109.816 109.816 110.369 -0.553 RESID 18 (G): CA 47.611 47.611 47.747 -0.136 RESID 18 (G): H 8.463 8.463 8.532 -0.069 RESID 19 (T): N 116.547 116.547 115.429 1.118 RESID 19 (T): HA 4.064 4.064 4.194 -0.130 RESID 19 (T): CA 65.908 65.908 64.947 0.961 RESID 19 (T): CB 68.470 68.470 68.435 0.035 RESID 19 (T): H 8.029 8.029 8.030 -0.001 RESID 20 (T): N 120.442 120.442 116.186 4.256 RESID 20 (T): HA 4.046 4.046 4.427 -0.381 RESID 20 (T): CA 66.353 66.353 66.257 0.096 RESID 20 (T): CB 68.386 68.386 68.929 -0.543 RESID 20 (T): H 7.786 7.786 7.979 -0.193 RESID 21 (V): N 123.898 123.898 122.290 1.608 RESID 21 (V): HA 3.417 3.417 3.842 -0.425 RESID 21 (V): CA 67.272 67.272 65.683 1.589 RESID 21 (V): CB 31.458 31.458 31.679 -0.221 RESID 21 (V): H 8.731 8.731 7.521 1.210 RESID 22 (A): N 125.683 125.683 119.061 6.622 RESID 22 (A): HA 4.046 4.046 4.329 -0.283 RESID 22 (A): CA 55.965 55.965 53.451 2.514 RESID 22 (A): CB 18.174 18.174 18.444 -0.270 RESID 22 (A): H 8.386 8.386 7.662 0.724 RESID 23 (S): N 112.713 112.713 113.991 -1.278 RESID 23 (S): HA 4.190 4.190 4.378 -0.188 RESID 23 (S): CA 61.522 61.522 60.948 0.574 RESID 23 (S): CB 62.983 62.983 64.131 -1.148 RESID 23 (S): H 8.044 8.044 7.631 0.413 RESID 24 (T): N 112.668 112.668 114.636 -1.968 RESID 24 (T): HA 4.471 4.471 4.268 0.203 RESID 24 (T): CA 64.543 64.543 65.731 -1.188 RESID 24 (T): CB 69.333 69.333 69.073 0.260 RESID 24 (T): H 8.269 8.269 7.948 0.321 RESID 25 (T): N 114.255 114.255 115.136 -0.881 RESID 25 (T): HA 3.950 3.950 4.062 -0.112 RESID 25 (T): CA 66.576 66.576 65.710 0.866 RESID 25 (T): CB 68.414 68.414 68.154 0.260 RESID 25 (T): H 8.317 8.317 7.876 0.441 RESID 26 (S): N 118.135 118.135 117.188 0.947 RESID 26 (S): HA 4.321 4.321 4.286 0.035 RESID 26 (S): CA 61.925 61.925 61.083 0.842 RESID 26 (S): CB 62.816 62.816 62.838 -0.022 RESID 26 (S): H 7.622 7.622 8.319 -0.697 RESID 27 (R): N 123.397 123.397 119.887 3.510 RESID 27 (R): HA 4.082 4.082 4.330 -0.248 RESID 27 (R): CA 59.474 59.474 57.384 2.090 RESID 27 (R): CB 29.008 29.008 30.011 -1.003 RESID 27 (R): H 7.822 7.822 7.863 -0.041 RESID 28 (L): N 119.406 119.406 120.341 -0.935 RESID 28 (L): HA 3.818 3.818 4.211 -0.393 RESID 28 (L): CA 56.578 56.578 56.240 0.338 RESID 28 (L): CB 43.378 43.378 42.110 1.268 RESID 28 (L): H 8.098 8.098 8.040 0.058 RESID 29 (S): N 109.586 109.586 111.834 -2.248 RESID 29 (S): HA 4.507 4.507 4.481 0.026 RESID 29 (S): CA 58.611 58.611 59.124 -0.513 RESID 29 (S): CB 64.320 64.320 63.420 0.900 RESID 29 (S): H 7.121 7.121 7.742 -0.621 RESID 30 (T): N 111.114 111.114 113.335 -2.221 RESID 30 (T): HA 4.465 4.465 4.484 -0.019 RESID 30 (T): CA 61.312 61.312 60.336 0.976 RESID 30 (T): CB 73.148 73.148 71.601 1.547 RESID 30 (T): H 7.399 7.399 7.224 0.175 RESID 31 (A): N 125.940 125.940 124.616 1.324 RESID 31 (A): HA 4.118 4.118 3.975 0.143 RESID 31 (A): CA 55.130 55.130 54.991 0.139 RESID 31 (A): CB 18.230 18.230 18.408 -0.178 RESID 31 (A): H 9.066 9.066 8.773 0.293 RESID 32 (E): N 118.148 118.148 118.706 -0.558 RESID 32 (E): HA 3.986 3.986 3.966 0.020 RESID 32 (E): CA 60.659 60.659 59.681 0.979 RESID 32 (E): CB 28.673 28.673 29.422 -0.749 RESID 32 (E): H 9.041 9.041 7.948 1.093 RESID 33 (A): N 122.626 122.626 121.361 1.265 RESID 33 (A): HA 3.992 3.992 3.910 0.082 RESID 33 (A): CA 55.548 55.548 55.243 0.305 RESID 33 (A): CB 19.539 19.539 17.996 1.543 RESID 33 (A): H 7.393 7.393 7.652 -0.259 RESID 34 (S): N 113.076 113.076 114.929 -1.853 RESID 34 (S): HA 3.986 3.986 4.015 -0.029 RESID 34 (S): CA 63.230 63.230 62.102 1.128 RESID 34 (S): H 7.924 7.924 7.682 0.242 RESID 35 (S): N 116.040 116.040 118.501 -2.461 RESID 35 (S): HA 4.196 4.196 4.122 0.074 RESID 35 (S): CA 62.009 62.009 62.059 -0.050 RESID 35 (S): CB 62.928 62.928 63.046 -0.118 RESID 35 (S): H 7.862 7.862 7.854 0.008 RESID 36 (R): N 122.686 122.686 121.201 1.485 RESID 36 (R): HA 3.974 3.974 3.914 0.060 RESID 36 (R): CA 60.923 60.923 59.758 1.165 RESID 36 (R): CB 31.152 31.152 30.180 0.972 RESID 36 (R): H 7.672 7.672 7.591 0.081 RESID 37 (I): N 120.723 120.723 119.796 0.927 RESID 37 (I): HA 3.507 3.507 3.701 -0.194 RESID 37 (I): CA 65.351 65.351 65.392 -0.041 RESID 37 (I): CB 39.005 39.005 37.677 1.328 RESID 37 (I): H 8.765 8.765 8.349 0.416 RESID 38 (S): N 115.092 115.092 115.341 -0.249 RESID 38 (S): HA 4.046 4.046 3.989 0.057 RESID 38 (S): CA 62.824 62.824 62.068 0.756 RESID 38 (S): H 8.497 8.497 7.825 0.672 RESID 39 (T): N 117.670 117.670 117.563 0.107 RESID 39 (T): HA 3.830 3.830 4.100 -0.270 RESID 39 (T): CA 66.827 66.827 66.133 0.694 RESID 39 (T): CB 68.609 68.609 68.810 -0.201 RESID 39 (T): H 7.994 7.994 7.677 0.317 RESID 40 (A): N 126.493 126.493 123.315 3.178 RESID 40 (A): HA 3.974 3.974 3.983 -0.009 RESID 40 (A): CA 55.965 55.965 55.087 0.878 RESID 40 (A): CB 18.174 18.174 18.299 -0.125 RESID 40 (A): H 8.582 8.582 8.015 0.567 RESID 41 (A): N 117.430 117.430 120.828 -3.398 RESID 41 (A): HA 3.992 3.992 4.116 -0.124 RESID 41 (A): CA 55.659 55.659 54.610 1.049 RESID 41 (A): CB 18.091 18.091 18.998 -0.907 RESID 41 (A): H 8.569 8.569 8.399 0.170 RESID 42 (S): N 109.526 109.526 113.064 -3.538 RESID 42 (S): HA 3.531 3.531 4.146 -0.615 RESID 42 (S): CA 61.062 61.062 61.488 -0.426 RESID 42 (S): CB 62.510 62.510 63.244 -0.734 RESID 42 (S): H 7.819 7.819 8.523 -0.704 RESID 43 (T): N 117.562 117.562 115.787 1.775 RESID 43 (T): HA 3.920 3.920 4.269 -0.349 RESID 43 (T): CA 66.381 66.381 64.472 1.909 RESID 43 (T): CB 68.692 68.692 68.899 -0.207 RESID 43 (T): H 7.928 7.928 7.596 0.332 RESID 44 (L): N 119.551 119.551 122.899 -3.348 RESID 44 (L): HA 4.010 4.010 4.083 -0.073 RESID 44 (L): CA 57.776 57.776 57.924 -0.148 RESID 44 (L): CB 42.849 42.849 42.448 0.401 RESID 44 (L): H 7.859 7.859 7.806 0.053 RESID 45 (V): N 108.675 108.675 110.122 -1.447 RESID 45 (V): HA 5.052 5.052 4.740 0.312 RESID 45 (V): CA 60.004 60.004 59.530 0.474 RESID 45 (V): CB 32.238 32.238 30.872 1.366 RESID 45 (V): H 7.091 7.091 7.737 -0.646 RESID 46 (S): N 119.647 119.647 118.190 1.457 RESID 46 (S): HA 4.399 4.399 4.189 0.210 RESID 46 (S): CA 60.087 60.087 61.276 -1.189 RESID 46 (S): CB 63.568 63.568 63.072 0.496 RESID 46 (S): H 7.683 7.683 7.472 0.211 RESID 47 (G): N 113.261 113.261 108.283 4.978 RESID 47 (G): CA 45.968 45.968 46.034 -0.066 RESID 47 (G): H 9.021 9.021 8.693 0.329 RESID 48 (G): N 106.767 106.767 105.089 1.678 RESID 48 (G): CA 45.188 45.188 44.456 0.732 RESID 48 (G): H 8.377 8.377 8.053 0.324 RESID 49 (Y): N 115.928 115.928 115.214 0.714 RESID 49 (Y): HA 4.783 4.783 4.810 -0.027 RESID 49 (Y): CA 55.492 55.492 54.702 0.790 RESID 49 (Y): CB 40.983 40.983 38.484 2.499 RESID 49 (Y): H 7.172 7.172 7.133 0.039 RESID 50 (L): N 121.178 121.178 124.077 -2.899 RESID 50 (L): HA 4.411 4.411 5.013 -0.602 RESID 50 (L): CA 55.408 55.408 55.078 0.331 RESID 50 (L): CB 41.927 41.927 42.035 -0.108 RESID 50 (L): H 8.778 8.778 8.528 0.250 RESID 51 (N): N 127.388 127.388 125.593 1.795 RESID 51 (N): HA 5.112 5.112 5.123 -0.011 RESID 51 (N): CA 50.730 50.730 52.148 -1.418 RESID 51 (N): CB 37.891 37.891 39.921 -2.030 RESID 51 (N): H 8.889 8.889 8.340 0.549 RESID 52 (T): N 116.910 116.910 121.048 -4.138 RESID 52 (T): HA 3.596 3.596 4.050 -0.454 RESID 52 (T): CA 66.088 66.088 64.700 1.388 RESID 52 (T): CB 67.968 67.968 68.629 -0.661 RESID 52 (T): H 8.487 8.487 8.802 -0.315 RESID 53 (A): N 123.549 123.549 122.076 1.473 RESID 53 (A): HA 4.220 4.220 4.293 -0.073 RESID 53 (A): CA 54.072 54.072 53.546 0.526 RESID 53 (A): CB 18.091 18.091 18.701 -0.610 RESID 53 (A): H 8.196 8.196 7.847 0.349 RESID 54 (A): N 117.819 117.819 119.118 -1.299 RESID 54 (A): HA 4.429 4.429 4.559 -0.130 RESID 54 (A): CA 52.345 52.345 52.422 -0.077 RESID 54 (A): CB 19.511 19.511 20.230 -0.719 RESID 54 (A): H 7.453 7.453 7.812 -0.359 RESID 55 (L): N 118.839 118.839 122.153 -3.314 RESID 55 (L): HA 4.076 4.076 4.095 -0.019 RESID 55 (L): CA 60.143 60.143 60.147 -0.004 RESID 55 (L): CB 40.147 40.147 39.271 0.876 RESID 55 (L): H 7.542 7.542 7.816 -0.274 RESID 56 (P): HA 4.226 4.226 4.372 -0.146 RESID 56 (P): CA 67.189 67.189 65.446 1.743 RESID 56 (P): CB 30.456 30.456 31.051 -0.595 RESID 57 (S): N 111.792 111.792 116.036 -4.244 RESID 57 (S): HA 4.178 4.178 4.348 -0.170 RESID 57 (S): CA 61.814 61.814 61.763 0.051 RESID 57 (S): CB 62.900 62.900 63.203 -0.303 RESID 57 (S): H 7.464 7.464 7.788 -0.325 RESID 58 (V): N 123.061 123.061 119.600 3.461 RESID 58 (V): HA 3.800 3.800 3.788 0.012 RESID 58 (V): CA 66.576 66.576 66.459 0.117 RESID 58 (V): CB 32.155 32.155 31.357 0.798 RESID 58 (V): H 7.947 7.947 8.472 -0.525 RESID 59 (I): N 119.546 119.546 120.195 -0.649 RESID 59 (I): HA 3.429 3.429 3.736 -0.307 RESID 59 (I): CA 66.130 66.130 65.392 0.738 RESID 59 (I): CB 37.641 37.641 37.432 0.209 RESID 59 (I): H 8.373 8.373 7.716 0.657 RESID 60 (A): N 120.585 120.585 121.442 -0.857 RESID 60 (A): HA 3.908 3.908 4.032 -0.124 RESID 60 (A): CA 55.826 55.826 55.039 0.787 RESID 60 (A): CB 18.536 18.536 18.054 0.482 RESID 60 (A): H 8.329 8.329 7.688 0.641 RESID 61 (D): N 119.393 119.393 120.049 -0.656 RESID 61 (D): HA 4.525 4.525 4.502 0.023 RESID 61 (D): CA 57.441 57.441 56.664 0.777 RESID 61 (D): CB 40.983 40.983 40.768 0.215 RESID 61 (D): H 8.292 8.292 7.589 0.703 RESID 62 (L): N 120.124 120.124 120.337 -0.213 RESID 62 (L): HA 3.980 3.980 4.264 -0.284 RESID 62 (L): CA 58.973 58.973 57.791 1.182 RESID 62 (L): CB 43.238 43.238 41.864 1.375 RESID 62 (L): H 8.480 8.480 7.987 0.493 RESID 63 (F): N 119.683 119.683 117.772 1.911 RESID 63 (F): HA 3.746 3.746 4.171 -0.425 RESID 63 (F): CA 62.343 62.343 61.059 1.284 RESID 63 (F): CB 39.897 39.897 39.244 0.653 RESID 63 (F): H 8.862 8.862 8.016 0.846 RESID 64 (A): N 121.095 121.095 120.844 0.251 RESID 64 (A): HA 4.094 4.094 4.084 0.010 RESID 64 (A): CA 55.146 55.146 54.753 0.393 RESID 64 (A): CB 18.536 18.536 18.527 0.009 RESID 64 (A): H 7.992 7.992 7.740 0.252 RESID 65 (Q): N 117.555 117.555 119.031 -1.476 RESID 65 (Q): HA 4.040 4.040 3.959 0.081 RESID 65 (Q): CA 59.363 59.363 59.136 0.227 RESID 65 (Q): CB 30.122 30.122 28.734 1.388 RESID 65 (Q): H 8.427 8.427 8.314 0.113 RESID 66 (V): N 121.105 121.105 118.566 2.539 RESID 66 (V): HA 3.261 3.261 3.760 -0.499 RESID 66 (V): CA 67.216 67.216 65.231 1.985 RESID 66 (V): CB 30.846 30.846 31.550 -0.704 RESID 66 (V): H 9.233 9.233 8.081 1.152 RESID 67 (G): N 106.747 106.747 106.627 0.120 RESID 67 (G): CA 47.360 47.360 46.898 0.462 RESID 67 (G): H 7.921 7.921 7.729 0.192 RESID 68 (A): N 121.263 121.263 121.733 -0.470 RESID 68 (A): HA 4.130 4.130 4.447 -0.317 RESID 68 (A): CA 54.322 54.322 54.115 0.207 RESID 68 (A): CB 18.759 18.759 18.544 0.214 RESID 68 (A): H 7.681 7.681 7.671 0.010 RESID 69 (S): N 110.165 110.165 113.770 -3.605 RESID 69 (S): HA 4.489 4.489 4.460 0.029 RESID 69 (S): CA 59.224 59.224 59.638 -0.414 RESID 69 (S): CB 64.626 64.626 64.077 0.549 RESID 69 (S): H 7.444 7.444 7.528 -0.084 RESID 70 (S): N 116.277 116.277 116.365 -0.088 RESID 70 (S): HA 4.944 4.944 4.951 -0.007 RESID 70 (S): CA 55.016 55.016 56.555 -1.539 RESID 70 (S): CB 63.596 63.596 63.577 0.019 RESID 70 (S): H 7.258 7.258 7.850 -0.592 RESID 71 (P): HA 4.399 4.399 4.597 -0.198 RESID 71 (P): CA 63.847 63.847 63.813 0.034 RESID 71 (P): CB 31.486 31.486 32.038 -0.552 RESID 72 (G): N 110.119 110.119 106.748 3.371 RESID 72 (G): CA 45.968 45.968 44.449 1.519 RESID 72 (G): H 8.754 8.754 8.474 0.280 RESID 73 (V): N 118.846 118.846 120.927 -2.081 RESID 73 (V): HA 4.178 4.178 4.078 0.100 RESID 73 (V): CA 61.702 61.702 61.985 -0.283 RESID 73 (V): CB 32.322 32.322 33.951 -1.629 RESID 73 (V): H 7.162 7.162 7.252 -0.090 RESID 74 (S): N 122.172 122.172 118.227 3.945 RESID 74 (S): HA 4.345 4.345 4.592 -0.247 RESID 74 (S): CA 58.555 58.555 57.576 0.979 RESID 74 (S): CB 65.128 65.128 64.524 0.604 RESID 74 (S): H 8.819 8.819 8.116 0.703 RESID 75 (D): N 121.814 121.814 125.003 -3.189 RESID 75 (D): HA 4.328 4.328 4.403 -0.075 RESID 75 (D): CA 57.623 57.623 57.876 -0.253 RESID 75 (D): CB 40.481 40.481 40.866 -0.385 RESID 75 (D): H 8.863 8.863 9.074 -0.211 RESID 76 (S): N 113.630 113.630 114.472 -0.842 RESID 76 (S): HA 4.046 4.046 4.199 -0.153 RESID 76 (S): CA 62.426 62.426 61.297 1.129 RESID 76 (S): CB 62.677 62.677 62.977 -0.300 RESID 76 (S): H 8.258 8.258 8.192 0.066 RESID 77 (E): N 122.877 122.877 122.710 0.167 RESID 77 (E): HA 3.746 3.746 4.029 -0.283 RESID 77 (E): CA 60.421 60.421 59.445 0.976 RESID 77 (E): CB 28.089 28.089 29.376 -1.287 RESID 77 (E): H 7.580 7.580 8.531 -0.951 RESID 78 (V): N 119.972 119.972 119.007 0.965 RESID 78 (V): HA 3.273 3.273 3.600 -0.327 RESID 78 (V): CA 67.467 67.467 66.032 1.435 RESID 78 (V): CB 31.041 31.041 31.684 -0.643 RESID 78 (V): H 8.160 8.160 8.028 0.132 RESID 79 (L): N 118.032 118.032 120.497 -2.465 RESID 79 (L): HA 3.998 3.998 4.379 -0.381 RESID 79 (L): CA 58.500 58.500 58.035 0.465 RESID 79 (L): CB 42.180 42.180 41.655 0.525 RESID 79 (L): H 7.972 7.972 7.306 0.666 RESID 80 (I): N 118.839 118.839 117.330 1.509 RESID 80 (I): HA 3.363 3.363 3.739 -0.376 RESID 80 (I): CA 66.771 66.771 63.154 3.617 RESID 80 (I): CB 37.891 37.891 36.286 1.605 RESID 80 (I): H 8.087 8.087 8.099 -0.012 RESID 81 (Q): N 120.371 120.371 119.571 0.800 RESID 81 (Q): HA 3.573 3.573 4.168 -0.595 RESID 81 (Q): CA 59.836 59.836 58.767 1.069 RESID 81 (Q): CB 28.451 28.451 28.262 0.189 RESID 81 (Q): H 8.540 8.540 7.363 1.177 RESID 82 (V): N 117.586 117.586 120.603 -3.017 RESID 82 (V): HA 3.327 3.327 3.782 -0.455 RESID 82 (V): CA 67.105 67.105 66.656 0.449 RESID 82 (V): CB 31.681 31.681 32.098 -0.417 RESID 82 (V): H 8.542 8.542 7.582 0.960 RESID 83 (L): N 117.549 117.549 118.384 -0.835 RESID 83 (L): HA 3.980 3.980 4.359 -0.379 RESID 83 (L): CA 58.360 58.360 58.242 0.118 RESID 83 (L): CB 42.626 42.626 40.932 1.694 RESID 83 (L): H 8.290 8.290 7.701 0.589 RESID 84 (L): N 119.869 119.869 121.322 -1.453 RESID 84 (L): HA 3.914 3.914 4.013 -0.099 RESID 84 (L): CA 58.444 58.444 58.458 -0.014 RESID 84 (L): CB 42.793 42.793 41.568 1.225 RESID 84 (L): H 8.842 8.842 7.592 1.250 RESID 85 (E): N 124.649 124.649 119.230 5.419 RESID 85 (E): HA 3.752 3.752 4.009 -0.257 RESID 85 (E): CA 61.591 61.591 59.611 1.980 RESID 85 (E): CB 28.618 28.618 29.635 -1.017 RESID 85 (E): H 8.559 8.559 7.868 0.691 RESID 86 (I): N 122.100 122.100 121.279 0.821 RESID 86 (I): HA 3.741 3.741 3.804 -0.063 RESID 86 (I): CA 65.100 65.100 65.567 -0.467 RESID 86 (I): CB 36.805 36.805 38.174 -1.369 RESID 86 (I): H 8.721 8.721 7.555 1.166 RESID 87 (V): N 121.777 121.777 119.431 2.346 RESID 87 (V): HA 3.333 3.333 3.577 -0.244 RESID 87 (V): CA 68.497 68.497 66.865 1.632 RESID 87 (V): CB 31.486 31.486 31.680 -0.194 RESID 87 (V): H 9.057 9.057 8.019 1.038 RESID 88 (S): N 114.460 114.460 115.016 -0.556 RESID 88 (S): HA 3.992 3.992 4.163 -0.171 RESID 88 (S): CA 63.986 63.986 61.775 2.211 RESID 88 (S): H 8.231 8.231 8.001 0.230 RESID 89 (S): N 119.006 119.006 118.618 0.388 RESID 89 (S): HA 4.058 4.058 4.456 -0.398 RESID 89 (S): CA 63.735 63.735 61.300 2.435 RESID 89 (S): CB 63.735 63.735 63.371 0.364 RESID 89 (S): H 8.345 8.345 7.725 0.620 RESID 90 (L): N 120.763 120.763 121.525 -0.762 RESID 90 (L): HA 4.004 4.004 4.045 -0.041 RESID 90 (L): CA 57.998 57.998 57.912 0.086 RESID 90 (L): CB 43.044 43.044 41.163 1.881 RESID 90 (L): H 8.107 8.107 7.873 0.234 RESID 91 (I): N 119.966 119.966 119.161 0.805 RESID 91 (I): HA 3.693 3.693 3.674 0.019 RESID 91 (I): CA 63.485 63.485 64.489 -1.004 RESID 91 (I): CB 36.388 36.388 36.414 -0.027 RESID 91 (I): H 8.848 8.848 8.638 0.210 RESID 92 (H): N 122.350 122.350 118.631 3.719 RESID 92 (H): HA 4.178 4.178 4.309 -0.131 RESID 92 (H): CA 61.619 61.619 59.572 2.047 RESID 92 (H): CB 31.180 31.180 29.602 1.578 RESID 92 (H): H 8.449 8.449 7.822 0.627 RESID 93 (I): N 116.982 116.982 119.253 -2.271 RESID 93 (I): HA 3.435 3.435 3.380 0.055 RESID 93 (I): CA 65.434 65.434 63.852 1.582 RESID 93 (I): CB 39.479 39.479 37.914 1.565 RESID 93 (I): H 8.027 8.027 6.894 1.133 RESID 94 (L): N 121.958 121.958 120.254 1.704 RESID 94 (L): HA 3.908 3.908 3.902 0.006 RESID 94 (L): CA 58.110 58.110 57.092 1.018 RESID 94 (L): CB 42.737 42.737 40.444 2.293 RESID 94 (L): H 8.731 8.731 7.816 0.915 RESID 95 (S): N 116.100 116.100 112.274 3.826 RESID 95 (S): HA 4.351 4.351 4.190 0.161 RESID 95 (S): CA 62.148 62.148 60.769 1.379 RESID 95 (S): CB 63.485 63.485 63.470 0.015 RESID 95 (S): H 8.324 8.324 7.661 0.663 RESID 96 (S): N 115.637 115.637 115.531 0.106 RESID 96 (S): HA 4.777 4.777 4.497 0.280 RESID 96 (S): CA 57.414 57.414 58.972 -1.558 RESID 96 (S): CB 64.432 64.432 64.093 0.339 RESID 96 (S): H 7.148 7.148 7.736 -0.588 RESID 97 (S): N 114.673 114.673 119.249 -4.576 RESID 97 (S): HA 5.016 5.016 4.452 0.564 RESID 97 (S): CA 58.555 58.555 59.544 -0.989 RESID 97 (S): CB 65.518 65.518 63.830 1.688 RESID 97 (S): H 7.220 7.220 7.576 -0.356 RESID 98 (S): N 117.029 117.029 115.506 1.523 RESID 98 (S): HA 4.812 4.812 4.556 0.256 RESID 98 (S): CA 56.606 56.606 58.070 -1.464 RESID 98 (S): CB 63.986 63.986 64.097 -0.111 RESID 98 (S): H 8.509 8.509 8.292 0.217 RESID 99 (V): N 129.588 129.588 121.535 8.053 RESID 99 (V): HA 4.028 4.028 3.849 0.179 RESID 99 (V): CA 63.485 63.485 62.573 0.912 RESID 99 (V): CB 32.043 32.043 31.593 0.450 RESID 99 (V): H 8.816 8.816 7.922 0.894 RESID 100 (G): N 117.022 117.022 114.508 2.514 RESID 100 (G): CA 44.575 44.575 45.159 -0.584 RESID 100 (G): H 7.721 7.721 8.183 -0.462 RESID 101 (Q): N 121.790 121.790 121.696 0.094 RESID 101 (Q): HA 4.244 4.244 4.442 -0.198 RESID 101 (Q): CA 55.436 55.436 55.303 0.133 RESID 101 (Q): CB 27.949 27.949 29.007 -1.058 RESID 101 (Q): H 8.307 8.307 8.351 -0.044 RESID 102 (V): N 126.466 126.466 123.828 2.638 RESID 102 (V): HA 3.513 3.513 4.488 -0.975 RESID 102 (V): CA 62.120 62.120 61.170 0.950 RESID 102 (V): CB 32.767 32.767 33.218 -0.451 RESID 102 (V): H 7.934 7.934 8.320 -0.386 RESID 103 (D): N 125.676 125.676 123.102 2.574 RESID 103 (D): HA 4.705 4.705 4.795 -0.090 RESID 103 (D): CA 52.094 52.094 53.176 -1.082 RESID 103 (D): CB 40.426 40.426 42.017 -1.591 RESID 103 (D): H 8.504 8.504 8.317 0.187 RESID 104 (F): N 125.083 125.083 123.339 1.744 RESID 104 (F): HA 4.196 4.196 4.288 -0.092 RESID 104 (F): CA 60.895 60.895 58.385 2.510 RESID 104 (F): CB 38.226 38.226 39.312 -1.086 RESID 104 (F): H 8.586 8.586 9.007 -0.421 RESID 105 (S): N 115.340 115.340 114.591 0.749 RESID 105 (S): HA 4.483 4.483 4.211 0.272 RESID 105 (S): CA 60.616 60.616 60.003 0.613 RESID 105 (S): CB 63.958 63.958 62.473 1.485 RESID 105 (S): H 8.697 8.697 8.253 0.444 RESID 106 (S): N 114.940 114.940 116.175 -1.235 RESID 106 (S): HA 4.869 4.869 4.592 0.277 RESID 106 (S): CA 57.298 57.298 58.841 -1.543 RESID 106 (S): CB 63.540 63.540 63.968 -0.428 RESID 106 (S): H 7.251 7.251 7.745 -0.494 RESID 107 (V): N 115.164 115.164 119.580 -4.416 RESID 107 (V): HA 3.154 3.154 3.815 -0.661 RESID 107 (V): CA 63.513 63.513 65.005 -1.492 RESID 107 (V): CB 31.681 31.681 30.146 1.535 RESID 107 (V): H 7.046 7.046 7.142 -0.096 RESID 108 (G): N 109.873 109.873 108.674 1.199 RESID 108 (G): CA 46.942 46.942 47.780 -0.838 RESID 108 (G): H 8.902 8.902 8.693 0.209 RESID 109 (S): N 117.265 117.265 116.582 0.683 RESID 109 (S): HA 4.381 4.381 4.348 0.033 RESID 109 (S): CA 61.591 61.591 61.064 0.527 RESID 109 (S): CB 62.677 62.677 62.813 -0.136 RESID 109 (S): H 8.272 8.272 7.699 0.573 RESID 110 (S): N 122.459 122.459 118.501 3.958 RESID 110 (S): HA 4.345 4.345 4.163 0.182 RESID 110 (S): CA 62.983 62.983 61.789 1.194 RESID 110 (S): CB 62.148 62.148 62.873 -0.725 RESID 110 (S): H 7.388 7.388 7.905 -0.517 RESID 111 (A): N 124.155 124.155 123.023 1.132 RESID 111 (A): HA 4.309 4.309 4.149 0.160 RESID 111 (A): CA 54.657 54.657 54.817 -0.160 RESID 111 (A): CB 18.397 18.397 18.207 0.189 RESID 111 (A): H 7.955 7.955 8.515 -0.560 RESID 112 (A): N 118.477 118.477 120.934 -2.457 RESID 112 (A): HA 4.100 4.100 3.958 0.142 RESID 112 (A): CA 54.879 54.879 54.644 0.235 RESID 112 (A): CB 18.091 18.091 18.591 -0.500 RESID 112 (A): H 8.086 8.086 7.641 0.445 RESID 113 (A): N 120.688 120.688 121.683 -0.995 RESID 113 (A): HA 4.178 4.178 4.036 0.142 RESID 113 (A): CA 55.130 55.130 55.045 0.085 RESID 113 (A): CB 17.562 17.562 18.291 -0.729 RESID 113 (A): H 7.465 7.465 8.024 -0.559 RESID 114 (V): N 121.278 121.278 118.217 3.061 RESID 114 (V): HA 3.339 3.339 3.811 -0.472 RESID 114 (V): CA 67.690 67.690 65.311 2.379 RESID 114 (V): CB 31.208 31.208 31.911 -0.703 RESID 114 (V): H 7.985 7.985 7.550 0.435 RESID 115 (G): N 107.544 107.544 106.144 1.400 RESID 115 (G): CA 47.722 47.722 47.051 0.671 RESID 115 (G): H 8.850 8.850 8.072 0.778 RESID 116 (Q): N 119.287 119.287 118.380 0.907 RESID 116 (Q): HA 4.070 4.070 4.665 -0.595 RESID 116 (Q): CA 58.667 58.667 56.867 1.800 RESID 116 (Q): CB 28.451 28.451 28.980 -0.529 RESID 116 (Q): H 8.502 8.502 7.618 0.884 RESID 117 (S): N 116.633 116.633 117.893 -1.260 RESID 117 (S): HA 4.129 4.129 4.177 -0.048 RESID 117 (S): CA 63.107 63.107 61.606 1.501 RESID 117 (S): CB 63.206 63.206 62.744 0.462 RESID 117 (S): H 7.851 7.851 7.968 -0.117 RESID 118 (M): N 115.943 115.943 119.476 -3.533 RESID 118 (M): HA 4.363 4.363 4.070 0.293 RESID 118 (M): CA 55.102 55.102 56.942 -1.840 RESID 118 (M): CB 32.322 32.322 30.813 1.509 RESID 118 (M): H 7.536 7.536 7.730 -0.194 RESID 119 (Q): N 115.309 115.309 117.716 -2.407 RESID 119 (Q): HA 3.824 3.824 4.099 -0.275 RESID 119 (Q): CA 58.082 58.082 58.558 -0.476 RESID 119 (Q): CB 27.894 27.894 28.276 -0.382 RESID 119 (Q): H 7.535 7.535 7.621 -0.086 RESID 120 (V): N 114.558 114.558 115.318 -0.760 RESID 120 (V): HA 4.004 4.004 3.952 0.052 RESID 120 (V): CA 64.348 64.348 64.403 -0.055 RESID 120 (V): CB 31.820 31.820 32.365 -0.545 RESID 120 (V): H 7.434 7.434 7.933 -0.499 RESID 121 (V): N 114.479 114.479 119.374 -4.895 RESID 121 (V): HA 3.920 3.920 3.710 0.210 RESID 121 (V): CA 62.761 62.761 65.059 -2.299 RESID 121 (V): CB 31.208 31.208 32.109 -0.901 RESID 121 (V): H 7.097 7.097 7.334 -0.237 RESID 122 (M): N 117.852 117.852 116.052 1.800 RESID 122 (M): HA 4.333 4.333 4.516 -0.183 RESID 122 (M): CA 55.687 55.687 54.676 1.010 RESID 122 (M): CB 32.405 32.405 33.381 -0.976 RESID 122 (M): H 7.422 7.422 7.561 -0.139 N HA C CA CB H RESID 19 (T): 1.118 -0.130 ----- 0.961 0.035 -0.001 RESID 20 (T): 4.256 -0.381 ----- 0.096 -0.543 -0.193 RESID 21 (V): 1.608 -0.425 ----- 1.589 -0.221 1.210 RESID 22 (A): 6.622 -0.283 ----- 2.514 -0.270 0.724 RESID 23 (S): -1.278 -0.188 ----- 0.574 -1.148 0.413 RESID 24 (T): -1.968 0.203 ----- -1.188 0.260 0.321 RESID 25 (T): -0.881 -0.112 ----- 0.866 0.260 0.441 RESID 26 (S): 0.947 0.035 ----- 0.842 -0.022 -0.697 RESID 27 (R): 3.510 -0.248 ----- 2.090 -1.003 -0.041 RESID 28 (L): -0.935 -0.393 ----- 0.338 1.268 0.058 RESID 29 (S): -2.248 0.026 ----- -0.513 0.900 -0.621 RESID 30 (T): -2.221 -0.019 ----- 0.976 1.547 0.175 RESID 31 (A): 1.324 0.143 ----- 0.139 -0.178 0.293 RESID 32 (E): -0.558 0.020 ----- 0.979 -0.749 1.093 RESID 33 (A): 1.265 0.082 ----- 0.305 1.543 -0.259 RESID 34 (S): -1.853 -0.029 ----- 1.128 ----- 0.242 RESID 35 (S): -2.461 0.074 ----- -0.050 -0.118 0.008 RESID 36 (R): 1.485 0.060 ----- 1.165 0.972 0.081 RESID 37 (I): 0.927 -0.194 ----- -0.041 1.328 0.416 RESID 38 (S): -0.249 0.057 ----- 0.756 ----- 0.672 RESID 39 (T): 0.107 -0.270 ----- 0.694 -0.201 0.317 RESID 40 (A): 3.178 -0.009 ----- 0.878 -0.125 0.567 RESID 41 (A): -3.398 -0.124 ----- 1.049 -0.907 0.170 RESID 42 (S): -3.538 -0.615 ----- -0.426 -0.734 -0.704 RESID 43 (T): 1.775 -0.349 ----- 1.909 -0.207 0.332 RESID 44 (L): -3.348 -0.073 ----- -0.148 0.401 0.053 RESID 45 (V): -1.447 0.312 ----- 0.474 1.366 -0.646 RESID 46 (S): 1.457 0.210 ----- -1.189 0.496 0.211 RESID 47 (G): 4.978 ----- ----- -0.066 ----- 0.329 RESID 48 (G): 1.678 ----- ----- 0.732 ----- 0.324 RESID 49 (Y): 0.714 -0.027 ----- 0.790 2.499 0.039 RESID 50 (L): -2.899 -0.602 ----- 0.331 -0.108 0.250 RESID 51 (N): 1.795 -0.011 ----- -1.418 -2.030 0.549 RESID 52 (T): -4.138 -0.454 ----- 1.388 -0.661 -0.315 RESID 53 (A): 1.473 -0.073 ----- 0.526 -0.610 0.349 RESID 54 (A): -1.299 -0.130 ----- -0.077 -0.719 -0.359 RESID 55 (L): -3.314 -0.019 ----- -0.004 0.876 -0.274 RESID 56 (P): ----- -0.146 ----- 1.743 -0.595 ----- RESID 57 (S): -4.244 -0.170 ----- 0.051 -0.303 -0.325 RESID 58 (V): 3.461 0.012 ----- 0.117 0.798 -0.525 RESID 59 (I): -0.649 -0.307 ----- 0.738 0.209 0.657 RESID 60 (A): -0.857 -0.124 ----- 0.787 0.482 0.641 RESID 61 (D): -0.656 0.023 ----- 0.777 0.215 0.703 RESID 62 (L): -0.213 -0.284 ----- 1.182 1.375 0.493 RESID 63 (F): 1.911 -0.425 ----- 1.284 0.653 0.846 RESID 64 (A): 0.251 0.010 ----- 0.393 0.009 0.252 RESID 65 (Q): -1.476 0.081 ----- 0.227 1.388 0.113 RESID 66 (V): 2.539 -0.499 ----- 1.985 -0.704 1.152 RESID 67 (G): 0.120 ----- ----- 0.462 ----- 0.192 RESID 68 (A): -0.470 -0.317 ----- 0.207 0.214 0.010 RESID 69 (S): -3.605 0.029 ----- -0.414 0.549 -0.084 RESID 70 (S): -0.088 -0.007 ----- -1.539 0.019 -0.592 RESID 71 (P): ----- -0.198 ----- 0.034 -0.552 ----- RESID 72 (G): 3.371 ----- ----- 1.519 ----- 0.280 RESID 73 (V): -2.081 0.100 ----- -0.283 -1.629 -0.090 RESID 74 (S): 3.945 -0.247 ----- 0.979 0.604 0.703 RESID 75 (D): -3.189 -0.075 ----- -0.253 -0.385 -0.211 RESID 76 (S): -0.842 -0.153 ----- 1.129 -0.300 0.066 RESID 77 (E): 0.167 -0.283 ----- 0.976 -1.287 -0.951 RESID 78 (V): 0.965 -0.327 ----- 1.435 -0.643 0.132 RESID 79 (L): -2.465 -0.381 ----- 0.465 0.525 0.666 RESID 80 (I): 1.509 -0.376 ----- 3.617 1.605 -0.012 RESID 81 (Q): 0.800 -0.595 ----- 1.069 0.189 1.177 RESID 82 (V): -3.017 -0.455 ----- 0.449 -0.417 0.960 RESID 83 (L): -0.835 -0.379 ----- 0.118 1.694 0.589 RESID 84 (L): -1.453 -0.099 ----- -0.014 1.225 1.250 RESID 85 (E): 5.419 -0.257 ----- 1.980 -1.017 0.691 RESID 86 (I): 0.821 -0.063 ----- -0.467 -1.369 1.166 RESID 87 (V): 2.346 -0.244 ----- 1.632 -0.194 1.038 RESID 88 (S): -0.556 -0.171 ----- 2.211 ----- 0.230 RESID 89 (S): 0.388 -0.398 ----- 2.435 0.364 0.620 RESID 90 (L): -0.762 -0.041 ----- 0.086 1.881 0.234 RESID 91 (I): 0.805 0.019 ----- -1.004 -0.027 0.210 RESID 92 (H): 3.719 -0.131 ----- 2.047 1.578 0.627 RESID 93 (I): -2.271 0.055 ----- 1.582 1.565 1.133 RESID 94 (L): 1.704 0.006 ----- 1.018 2.293 0.915 RESID 95 (S): 3.826 0.161 ----- 1.379 0.015 0.663 RESID 96 (S): 0.106 0.280 ----- -1.558 0.339 -0.588 RESID 97 (S): -4.576 0.564 ----- -0.989 1.688 -0.356 RESID 98 (S): 1.523 0.256 ----- -1.464 -0.111 0.217 RESID 99 (V): 8.053 0.179 ----- 0.912 0.450 0.894 RESID 100 (G): 2.514 ----- ----- -0.584 ----- -0.462 RESID 101 (Q): 0.094 -0.198 ----- 0.133 -1.058 -0.044 RESID 102 (V): 2.638 -0.975 ----- 0.950 -0.451 -0.386 RESID 103 (D): 2.574 -0.090 ----- -1.082 -1.591 0.187 RESID 104 (F): 1.744 -0.092 ----- 2.510 -1.086 -0.421 RESID 105 (S): 0.749 0.272 ----- 0.613 1.485 0.444 RESID 106 (S): -1.235 0.277 ----- -1.543 -0.428 -0.494 RESID 107 (V): -4.416 -0.661 ----- -1.492 1.535 -0.096 RESID 108 (G): 1.199 ----- ----- -0.838 ----- 0.209 RESID 109 (S): 0.683 0.033 ----- 0.527 -0.136 0.573 RESID 110 (S): 3.958 0.182 ----- 1.194 -0.725 -0.517 RESID 111 (A): 1.132 0.160 ----- -0.160 0.189 -0.560 RESID 112 (A): -2.457 0.142 ----- 0.235 -0.500 0.445 RESID 113 (A): -0.995 0.142 ----- 0.085 -0.729 -0.559 RESID 114 (V): 3.061 -0.472 ----- 2.379 -0.703 0.435 RESID 115 (G): 1.400 ----- ----- 0.671 ----- 0.778 RESID 116 (Q): 0.907 -0.595 ----- 1.800 -0.529 0.884 RESID 117 (S): -1.260 -0.048 ----- 1.501 0.462 -0.117 RESID 118 (M): -3.533 0.293 ----- -1.840 1.509 -0.194 RESID 119 (Q): -2.407 -0.275 ----- -0.476 -0.382 -0.086 RESID 120 (V): -0.760 0.052 ----- -0.055 -0.545 -0.499 RESID 121 (V): -4.895 0.210 ----- -2.299 -0.901 -0.237 RESID 122 (M): 1.800 -0.183 ----- 1.010 -0.976 -0.139 DATA CS_STAT_INFO N RMS: 2.513 ppm Count: 103 Average Difference: -0.171 +/- 2.520 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 113 Average Difference: 0.074 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 105 Average Difference: -0.487 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 0.955 ppm Count: 94 Average Difference: -0.107 +/- 0.954 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 103 Average Difference: -0.198 +/- 0.512 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 18 (G): N 109.816 109.816 111.079 -1.263 RESID 18 (G): CA 47.611 47.611 47.739 -0.128 RESID 18 (G): H 8.463 8.463 8.626 -0.163 RESID 19 (T): N 116.547 116.547 116.392 0.155 RESID 19 (T): HA 4.064 4.064 4.103 -0.039 RESID 19 (T): CA 65.908 65.908 66.275 -0.367 RESID 19 (T): CB 68.470 68.470 68.678 -0.208 RESID 19 (T): H 8.029 8.029 8.096 -0.067 RESID 20 (T): N 120.442 120.442 117.904 2.538 RESID 20 (T): HA 4.046 4.046 3.984 0.062 RESID 20 (T): CA 66.353 66.353 66.844 -0.491 RESID 20 (T): CB 68.386 68.386 68.618 -0.232 RESID 20 (T): H 7.786 7.786 7.786 0.000 RESID 21 (V): N 123.898 123.898 122.481 1.417 RESID 21 (V): HA 3.417 3.417 3.882 -0.465 RESID 21 (V): CA 67.272 67.272 65.880 1.392 RESID 21 (V): CB 31.458 31.458 31.555 -0.097 RESID 21 (V): H 8.731 8.731 7.731 1.000 RESID 22 (A): N 125.683 125.683 120.176 5.507 RESID 22 (A): HA 4.046 4.046 4.318 -0.272 RESID 22 (A): CA 55.965 55.965 54.055 1.910 RESID 22 (A): CB 18.174 18.174 18.508 -0.334 RESID 22 (A): H 8.386 8.386 7.860 0.526 RESID 23 (S): N 112.713 112.713 111.727 0.986 RESID 23 (S): HA 4.190 4.190 4.446 -0.256 RESID 23 (S): CA 61.522 61.522 61.117 0.405 RESID 23 (S): CB 62.983 62.983 64.409 -1.427 RESID 23 (S): H 8.044 8.044 7.459 0.585 RESID 24 (T): N 112.668 112.668 114.490 -1.822 RESID 24 (T): HA 4.471 4.471 4.335 0.136 RESID 24 (T): CA 64.543 64.543 65.369 -0.826 RESID 24 (T): CB 69.333 69.333 69.225 0.108 RESID 24 (T): H 8.269 8.269 7.727 0.542 RESID 25 (T): N 114.255 114.255 114.384 -0.129 RESID 25 (T): HA 3.950 3.950 4.082 -0.132 RESID 25 (T): CA 66.576 66.576 65.689 0.887 RESID 25 (T): CB 68.414 68.414 68.670 -0.256 RESID 25 (T): H 8.317 8.317 8.239 0.078 RESID 26 (S): N 118.135 118.135 116.742 1.393 RESID 26 (S): HA 4.321 4.321 4.311 0.010 RESID 26 (S): CA 61.925 61.925 60.510 1.415 RESID 26 (S): CB 62.816 62.816 63.011 -0.195 RESID 26 (S): H 7.622 7.622 8.081 -0.459 RESID 27 (R): N 123.397 123.397 120.456 2.941 RESID 27 (R): HA 4.082 4.082 4.361 -0.279 RESID 27 (R): CA 59.474 59.474 57.459 2.014 RESID 27 (R): CB 29.008 29.008 30.358 -1.350 RESID 27 (R): H 7.822 7.822 7.604 0.218 RESID 28 (L): N 119.406 119.406 119.434 -0.028 RESID 28 (L): HA 3.818 3.818 4.324 -0.506 RESID 28 (L): CA 56.578 56.578 56.947 -0.369 RESID 28 (L): CB 43.378 43.378 41.959 1.419 RESID 28 (L): H 8.098 8.098 7.576 0.522 RESID 29 (S): N 109.586 109.586 112.474 -2.888 RESID 29 (S): HA 4.507 4.507 4.408 0.099 RESID 29 (S): CA 58.611 58.611 59.253 -0.642 RESID 29 (S): CB 64.320 64.320 63.343 0.977 RESID 29 (S): H 7.121 7.121 7.767 -0.646 RESID 30 (T): N 111.114 111.114 113.863 -2.749 RESID 30 (T): HA 4.465 4.465 4.504 -0.039 RESID 30 (T): CA 61.312 61.312 60.470 0.842 RESID 30 (T): CB 73.148 73.148 71.366 1.782 RESID 30 (T): H 7.399 7.399 7.297 0.102 RESID 31 (A): N 125.940 125.940 125.180 0.760 RESID 31 (A): HA 4.118 4.118 4.047 0.071 RESID 31 (A): CA 55.130 55.130 54.633 0.498 RESID 31 (A): CB 18.230 18.230 18.387 -0.157 RESID 31 (A): H 9.066 9.066 8.660 0.406 RESID 32 (E): N 118.148 118.148 118.927 -0.779 RESID 32 (E): HA 3.986 3.986 3.945 0.041 RESID 32 (E): CA 60.659 60.659 59.762 0.897 RESID 32 (E): CB 28.673 28.673 29.348 -0.675 RESID 32 (E): H 9.041 9.041 8.230 0.811 RESID 33 (A): N 122.626 122.626 121.387 1.239 RESID 33 (A): HA 3.992 3.992 4.013 -0.021 RESID 33 (A): CA 55.548 55.548 55.015 0.533 RESID 33 (A): CB 19.539 19.539 18.283 1.256 RESID 33 (A): H 7.393 7.393 7.632 -0.239 RESID 34 (S): N 113.076 113.076 115.142 -2.066 RESID 34 (S): HA 3.986 3.986 3.992 -0.006 RESID 34 (S): CA 63.230 63.230 62.044 1.186 RESID 34 (S): H 7.924 7.924 7.650 0.274 RESID 35 (S): N 116.040 116.040 117.630 -1.590 RESID 35 (S): HA 4.196 4.196 4.166 0.030 RESID 35 (S): CA 62.009 62.009 61.409 0.600 RESID 35 (S): CB 62.928 62.928 63.004 -0.076 RESID 35 (S): H 7.862 7.862 7.965 -0.103 RESID 36 (R): N 122.686 122.686 121.022 1.664 RESID 36 (R): HA 3.974 3.974 3.962 0.012 RESID 36 (R): CA 60.923 60.923 59.714 1.209 RESID 36 (R): CB 31.152 31.152 30.177 0.975 RESID 36 (R): H 7.672 7.672 7.612 0.060 RESID 37 (I): N 120.723 120.723 118.271 2.452 RESID 37 (I): HA 3.507 3.507 3.753 -0.246 RESID 37 (I): CA 65.351 65.351 65.660 -0.309 RESID 37 (I): CB 39.005 39.005 37.769 1.236 RESID 37 (I): H 8.765 8.765 8.234 0.531 RESID 38 (S): N 115.092 115.092 115.916 -0.824 RESID 38 (S): HA 4.046 4.046 4.034 0.012 RESID 38 (S): CA 62.824 62.824 61.857 0.967 RESID 38 (S): H 8.497 8.497 7.685 0.812 RESID 39 (T): N 117.670 117.670 118.303 -0.633 RESID 39 (T): HA 3.830 3.830 4.101 -0.271 RESID 39 (T): CA 66.827 66.827 66.170 0.657 RESID 39 (T): CB 68.609 68.609 68.742 -0.133 RESID 39 (T): H 7.994 7.994 7.678 0.316 RESID 40 (A): N 126.493 126.493 123.265 3.228 RESID 40 (A): HA 3.974 3.974 3.991 -0.017 RESID 40 (A): CA 55.965 55.965 55.093 0.872 RESID 40 (A): CB 18.174 18.174 18.261 -0.087 RESID 40 (A): H 8.582 8.582 8.027 0.555 RESID 41 (A): N 117.430 117.430 120.925 -3.495 RESID 41 (A): HA 3.992 3.992 4.086 -0.094 RESID 41 (A): CA 55.659 55.659 54.649 1.010 RESID 41 (A): CB 18.091 18.091 18.834 -0.743 RESID 41 (A): H 8.569 8.569 8.477 0.092 RESID 42 (S): N 109.526 109.526 113.234 -3.708 RESID 42 (S): HA 3.531 3.531 4.149 -0.618 RESID 42 (S): CA 61.062 61.062 61.621 -0.559 RESID 42 (S): CB 62.510 62.510 63.273 -0.763 RESID 42 (S): H 7.819 7.819 8.476 -0.657 RESID 43 (T): N 117.562 117.562 115.844 1.718 RESID 43 (T): HA 3.920 3.920 4.252 -0.332 RESID 43 (T): CA 66.381 66.381 64.574 1.807 RESID 43 (T): CB 68.692 68.692 68.858 -0.166 RESID 43 (T): H 7.928 7.928 7.577 0.351 RESID 44 (L): N 119.551 119.551 122.645 -3.094 RESID 44 (L): HA 4.010 4.010 4.056 -0.046 RESID 44 (L): CA 57.776 57.776 58.020 -0.244 RESID 44 (L): CB 42.849 42.849 42.545 0.304 RESID 44 (L): H 7.859 7.859 7.708 0.151 RESID 45 (V): N 108.675 108.675 108.735 -0.060 RESID 45 (V): HA 5.052 5.052 4.622 0.430 RESID 45 (V): CA 60.004 60.004 59.775 0.229 RESID 45 (V): CB 32.238 32.238 31.296 0.942 RESID 45 (V): H 7.091 7.091 7.703 -0.612 RESID 46 (S): N 119.647 119.647 118.170 1.477 RESID 46 (S): HA 4.399 4.399 4.189 0.210 RESID 46 (S): CA 60.087 60.087 61.083 -0.996 RESID 46 (S): CB 63.568 63.568 63.211 0.357 RESID 46 (S): H 7.683 7.683 7.544 0.139 RESID 47 (G): N 113.261 113.261 108.233 5.028 RESID 47 (G): CA 45.968 45.968 45.887 0.081 RESID 47 (G): H 9.021 9.021 8.572 0.449 RESID 48 (G): N 106.767 106.767 104.675 2.092 RESID 48 (G): CA 45.188 45.188 44.544 0.644 RESID 48 (G): H 8.377 8.377 7.901 0.476 RESID 49 (Y): N 115.928 115.928 113.856 2.072 RESID 49 (Y): HA 4.783 4.783 4.578 0.205 RESID 49 (Y): CA 55.492 55.492 55.125 0.367 RESID 49 (Y): CB 40.983 40.983 38.319 2.664 RESID 49 (Y): H 7.172 7.172 7.114 0.058 RESID 50 (L): N 121.178 121.178 124.819 -3.641 RESID 50 (L): HA 4.411 4.411 4.919 -0.508 RESID 50 (L): CA 55.408 55.408 55.009 0.399 RESID 50 (L): CB 41.927 41.927 41.580 0.347 RESID 50 (L): H 8.778 8.778 8.504 0.274 RESID 51 (N): N 127.388 127.388 125.605 1.783 RESID 51 (N): HA 5.112 5.112 5.097 0.015 RESID 51 (N): CA 50.730 50.730 52.186 -1.456 RESID 51 (N): CB 37.891 37.891 40.068 -2.177 RESID 51 (N): H 8.889 8.889 8.234 0.655 RESID 52 (T): N 116.910 116.910 121.168 -4.258 RESID 52 (T): HA 3.596 3.596 4.123 -0.527 RESID 52 (T): CA 66.088 66.088 64.766 1.322 RESID 52 (T): CB 67.968 67.968 68.460 -0.492 RESID 52 (T): H 8.487 8.487 8.867 -0.380 RESID 53 (A): N 123.549 123.549 121.672 1.877 RESID 53 (A): HA 4.220 4.220 4.278 -0.058 RESID 53 (A): CA 54.072 54.072 53.828 0.243 RESID 53 (A): CB 18.091 18.091 19.092 -1.001 RESID 53 (A): H 8.196 8.196 8.052 0.144 RESID 54 (A): N 117.819 117.819 118.929 -1.110 RESID 54 (A): HA 4.429 4.429 4.592 -0.163 RESID 54 (A): CA 52.345 52.345 52.469 -0.124 RESID 54 (A): CB 19.511 19.511 19.803 -0.292 RESID 54 (A): H 7.453 7.453 7.562 -0.109 RESID 55 (L): N 118.839 118.839 122.208 -3.369 RESID 55 (L): HA 4.076 4.076 4.094 -0.018 RESID 55 (L): CA 60.143 60.143 60.104 0.039 RESID 55 (L): CB 40.147 40.147 39.266 0.881 RESID 55 (L): H 7.542 7.542 7.780 -0.238 RESID 56 (P): HA 4.226 4.226 4.306 -0.080 RESID 56 (P): CA 67.189 67.189 65.327 1.862 RESID 56 (P): CB 30.456 30.456 31.104 -0.648 RESID 57 (S): N 111.792 111.792 116.030 -4.238 RESID 57 (S): HA 4.178 4.178 4.340 -0.162 RESID 57 (S): CA 61.814 61.814 61.367 0.447 RESID 57 (S): CB 62.900 62.900 63.154 -0.254 RESID 57 (S): H 7.464 7.464 7.848 -0.384 RESID 58 (V): N 123.061 123.061 120.489 2.572 RESID 58 (V): HA 3.800 3.800 3.812 -0.012 RESID 58 (V): CA 66.576 66.576 65.467 1.109 RESID 58 (V): CB 32.155 32.155 30.468 1.687 RESID 58 (V): H 7.947 7.947 8.614 -0.667 RESID 59 (I): N 119.546 119.546 120.614 -1.068 RESID 59 (I): HA 3.429 3.429 3.722 -0.293 RESID 59 (I): CA 66.130 66.130 65.527 0.603 RESID 59 (I): CB 37.641 37.641 37.130 0.511 RESID 59 (I): H 8.373 8.373 7.690 0.683 RESID 60 (A): N 120.585 120.585 121.316 -0.731 RESID 60 (A): HA 3.908 3.908 4.014 -0.106 RESID 60 (A): CA 55.826 55.826 54.971 0.855 RESID 60 (A): CB 18.536 18.536 18.055 0.481 RESID 60 (A): H 8.329 8.329 7.679 0.650 RESID 61 (D): N 119.393 119.393 119.877 -0.484 RESID 61 (D): HA 4.525 4.525 4.464 0.061 RESID 61 (D): CA 57.441 57.441 57.043 0.398 RESID 61 (D): CB 40.983 40.983 40.859 0.124 RESID 61 (D): H 8.292 8.292 7.610 0.682 RESID 62 (L): N 120.124 120.124 119.619 0.505 RESID 62 (L): HA 3.980 3.980 3.932 0.048 RESID 62 (L): CA 58.973 58.973 58.056 0.917 RESID 62 (L): CB 43.238 43.238 41.786 1.452 RESID 62 (L): H 8.480 8.480 7.890 0.590 RESID 63 (F): N 119.683 119.683 118.116 1.567 RESID 63 (F): HA 3.746 3.746 4.203 -0.457 RESID 63 (F): CA 62.343 62.343 60.458 1.885 RESID 63 (F): CB 39.897 39.897 39.208 0.689 RESID 63 (F): H 8.862 8.862 7.975 0.887 RESID 64 (A): N 121.095 121.095 121.248 -0.153 RESID 64 (A): HA 4.094 4.094 4.066 0.028 RESID 64 (A): CA 55.146 55.146 54.831 0.315 RESID 64 (A): CB 18.536 18.536 18.462 0.074 RESID 64 (A): H 7.992 7.992 7.778 0.214 RESID 65 (Q): N 117.555 117.555 118.708 -1.153 RESID 65 (Q): HA 4.040 4.040 3.955 0.085 RESID 65 (Q): CA 59.363 59.363 59.511 -0.148 RESID 65 (Q): CB 30.122 30.122 28.749 1.373 RESID 65 (Q): H 8.427 8.427 8.209 0.218 RESID 66 (V): N 121.105 121.105 114.781 6.324 RESID 66 (V): HA 3.261 3.261 3.771 -0.510 RESID 66 (V): CA 67.216 67.216 65.987 1.229 RESID 66 (V): CB 30.846 30.846 31.269 -0.423 RESID 66 (V): H 9.233 9.233 7.899 1.334 RESID 67 (G): N 106.747 106.747 106.926 -0.179 RESID 67 (G): CA 47.360 47.360 46.837 0.523 RESID 67 (G): H 7.921 7.921 7.616 0.305 RESID 68 (A): N 121.263 121.263 121.562 -0.299 RESID 68 (A): HA 4.130 4.130 4.355 -0.225 RESID 68 (A): CA 54.322 54.322 53.885 0.437 RESID 68 (A): CB 18.759 18.759 18.498 0.261 RESID 68 (A): H 7.681 7.681 7.642 0.039 RESID 69 (S): N 110.165 110.165 113.592 -3.427 RESID 69 (S): HA 4.489 4.489 4.435 0.054 RESID 69 (S): CA 59.224 59.224 59.746 -0.522 RESID 69 (S): CB 64.626 64.626 63.866 0.760 RESID 69 (S): H 7.444 7.444 7.490 -0.046 RESID 70 (S): N 116.277 116.277 116.262 0.015 RESID 70 (S): HA 4.944 4.944 4.953 -0.009 RESID 70 (S): CA 55.016 55.016 55.970 -0.954 RESID 70 (S): CB 63.596 63.596 63.146 0.450 RESID 70 (S): H 7.258 7.258 8.058 -0.800 RESID 71 (P): HA 4.399 4.399 4.490 -0.091 RESID 71 (P): CA 63.847 63.847 63.816 0.031 RESID 71 (P): CB 31.486 31.486 32.097 -0.611 RESID 72 (G): N 110.119 110.119 107.174 2.945 RESID 72 (G): CA 45.968 45.968 44.234 1.734 RESID 72 (G): H 8.754 8.754 8.265 0.489 RESID 73 (V): N 118.846 118.846 119.972 -1.126 RESID 73 (V): HA 4.178 4.178 4.100 0.078 RESID 73 (V): CA 61.702 61.702 61.414 0.288 RESID 73 (V): CB 32.322 32.322 33.130 -0.808 RESID 73 (V): H 7.162 7.162 7.320 -0.158 RESID 74 (S): N 122.172 122.172 117.794 4.378 RESID 74 (S): HA 4.345 4.345 4.676 -0.331 RESID 74 (S): CA 58.555 58.555 57.525 1.030 RESID 74 (S): CB 65.128 65.128 65.484 -0.356 RESID 74 (S): H 8.819 8.819 8.514 0.305 RESID 75 (D): N 121.814 121.814 125.249 -3.435 RESID 75 (D): HA 4.328 4.328 4.424 -0.096 RESID 75 (D): CA 57.623 57.623 58.055 -0.432 RESID 75 (D): CB 40.481 40.481 40.819 -0.339 RESID 75 (D): H 8.863 8.863 9.117 -0.254 RESID 76 (S): N 113.630 113.630 114.685 -1.055 RESID 76 (S): HA 4.046 4.046 4.220 -0.174 RESID 76 (S): CA 62.426 62.426 61.255 1.171 RESID 76 (S): CB 62.677 62.677 62.996 -0.319 RESID 76 (S): H 8.258 8.258 8.335 -0.077 RESID 77 (E): N 122.877 122.877 122.324 0.553 RESID 77 (E): HA 3.746 3.746 4.075 -0.329 RESID 77 (E): CA 60.421 60.421 59.196 1.225 RESID 77 (E): CB 28.089 28.089 29.377 -1.288 RESID 77 (E): H 7.580 7.580 8.327 -0.747 RESID 78 (V): N 119.972 119.972 119.624 0.348 RESID 78 (V): HA 3.273 3.273 3.678 -0.405 RESID 78 (V): CA 67.467 67.467 65.393 2.074 RESID 78 (V): CB 31.041 31.041 31.793 -0.752 RESID 78 (V): H 8.160 8.160 8.252 -0.092 RESID 79 (L): N 118.032 118.032 121.332 -3.300 RESID 79 (L): HA 3.998 3.998 4.226 -0.228 RESID 79 (L): CA 58.500 58.500 57.888 0.612 RESID 79 (L): CB 42.180 42.180 41.656 0.524 RESID 79 (L): H 7.972 7.972 7.550 0.422 RESID 80 (I): N 118.839 118.839 116.787 2.052 RESID 80 (I): HA 3.363 3.363 3.752 -0.389 RESID 80 (I): CA 66.771 66.771 62.996 3.775 RESID 80 (I): CB 37.891 37.891 36.264 1.627 RESID 80 (I): H 8.087 8.087 7.783 0.304 RESID 81 (Q): N 120.371 120.371 119.669 0.702 RESID 81 (Q): HA 3.573 3.573 4.108 -0.535 RESID 81 (Q): CA 59.836 59.836 58.964 0.872 RESID 81 (Q): CB 28.451 28.451 28.437 0.014 RESID 81 (Q): H 8.540 8.540 7.387 1.153 RESID 82 (V): N 117.586 117.586 120.582 -2.996 RESID 82 (V): HA 3.327 3.327 3.806 -0.479 RESID 82 (V): CA 67.105 67.105 66.618 0.487 RESID 82 (V): CB 31.681 31.681 32.002 -0.321 RESID 82 (V): H 8.542 8.542 7.561 0.981 RESID 83 (L): N 117.549 117.549 118.127 -0.578 RESID 83 (L): HA 3.980 3.980 4.364 -0.384 RESID 83 (L): CA 58.360 58.360 58.364 -0.004 RESID 83 (L): CB 42.626 42.626 40.889 1.737 RESID 83 (L): H 8.290 8.290 7.638 0.652 RESID 84 (L): N 119.869 119.869 121.330 -1.461 RESID 84 (L): HA 3.914 3.914 4.045 -0.131 RESID 84 (L): CA 58.444 58.444 58.025 0.419 RESID 84 (L): CB 42.793 42.793 40.843 1.950 RESID 84 (L): H 8.842 8.842 7.534 1.308 RESID 85 (E): N 124.649 124.649 119.273 5.376 RESID 85 (E): HA 3.752 3.752 4.084 -0.332 RESID 85 (E): CA 61.591 61.591 59.411 2.180 RESID 85 (E): CB 28.618 28.618 29.620 -1.002 RESID 85 (E): H 8.559 8.559 7.821 0.738 RESID 86 (I): N 122.100 122.100 121.053 1.047 RESID 86 (I): HA 3.741 3.741 3.804 -0.063 RESID 86 (I): CA 65.100 65.100 65.343 -0.243 RESID 86 (I): CB 36.805 36.805 37.994 -1.189 RESID 86 (I): H 8.721 8.721 7.691 1.030 RESID 87 (V): N 121.777 121.777 119.486 2.291 RESID 87 (V): HA 3.333 3.333 3.680 -0.347 RESID 87 (V): CA 68.497 68.497 66.051 2.446 RESID 87 (V): CB 31.486 31.486 31.014 0.472 RESID 87 (V): H 9.057 9.057 7.872 1.185 RESID 88 (S): N 114.460 114.460 115.062 -0.602 RESID 88 (S): HA 3.992 3.992 4.179 -0.187 RESID 88 (S): CA 63.986 63.986 62.191 1.795 RESID 88 (S): H 8.231 8.231 7.907 0.324 RESID 89 (S): N 119.006 119.006 118.693 0.313 RESID 89 (S): HA 4.058 4.058 4.334 -0.276 RESID 89 (S): CA 63.735 63.735 61.504 2.231 RESID 89 (S): CB 63.735 63.735 63.209 0.526 RESID 89 (S): H 8.345 8.345 7.809 0.536 RESID 90 (L): N 120.763 120.763 121.135 -0.372 RESID 90 (L): HA 4.004 4.004 4.041 -0.037 RESID 90 (L): CA 57.998 57.998 57.896 0.102 RESID 90 (L): CB 43.044 43.044 41.234 1.810 RESID 90 (L): H 8.107 8.107 7.882 0.225 RESID 91 (I): N 119.966 119.966 119.384 0.582 RESID 91 (I): HA 3.693 3.693 3.668 0.025 RESID 91 (I): CA 63.485 63.485 64.255 -0.770 RESID 91 (I): CB 36.388 36.388 36.453 -0.065 RESID 91 (I): H 8.848 8.848 8.655 0.193 RESID 92 (H): N 122.350 122.350 118.994 3.356 RESID 92 (H): HA 4.178 4.178 4.318 -0.140 RESID 92 (H): CA 61.619 61.619 59.390 2.229 RESID 92 (H): CB 31.180 31.180 29.482 1.698 RESID 92 (H): H 8.449 8.449 7.779 0.670 RESID 93 (I): N 116.982 116.982 118.815 -1.833 RESID 93 (I): HA 3.435 3.435 3.316 0.119 RESID 93 (I): CA 65.434 65.434 64.047 1.387 RESID 93 (I): CB 39.479 39.479 37.842 1.637 RESID 93 (I): H 8.027 8.027 6.869 1.158 RESID 94 (L): N 121.958 121.958 119.730 2.228 RESID 94 (L): HA 3.908 3.908 3.962 -0.054 RESID 94 (L): CA 58.110 58.110 56.989 1.121 RESID 94 (L): CB 42.737 42.737 40.243 2.494 RESID 94 (L): H 8.731 8.731 7.716 1.015 RESID 95 (S): N 116.100 116.100 112.096 4.004 RESID 95 (S): HA 4.351 4.351 4.191 0.160 RESID 95 (S): CA 62.148 62.148 60.855 1.293 RESID 95 (S): CB 63.485 63.485 63.498 -0.014 RESID 95 (S): H 8.324 8.324 7.743 0.581 RESID 96 (S): N 115.637 115.637 114.863 0.774 RESID 96 (S): HA 4.777 4.777 4.516 0.261 RESID 96 (S): CA 57.414 57.414 59.032 -1.618 RESID 96 (S): CB 64.432 64.432 64.340 0.092 RESID 96 (S): H 7.148 7.148 7.573 -0.425 RESID 97 (S): N 114.673 114.673 119.015 -4.342 RESID 97 (S): HA 5.016 5.016 4.447 0.569 RESID 97 (S): CA 58.555 58.555 59.784 -1.229 RESID 97 (S): CB 65.518 65.518 63.976 1.542 RESID 97 (S): H 7.220 7.220 7.902 -0.682 RESID 98 (S): N 117.029 117.029 114.653 2.376 RESID 98 (S): HA 4.812 4.812 4.676 0.136 RESID 98 (S): CA 56.606 56.606 57.407 -0.801 RESID 98 (S): CB 63.986 63.986 64.530 -0.544 RESID 98 (S): H 8.509 8.509 8.134 0.375 RESID 99 (V): N 129.588 129.588 123.486 6.102 RESID 99 (V): HA 4.028 4.028 4.269 -0.241 RESID 99 (V): CA 63.485 63.485 61.916 1.569 RESID 99 (V): CB 32.043 32.043 31.624 0.419 RESID 99 (V): H 8.816 8.816 8.422 0.394 RESID 100 (G): N 117.022 117.022 114.278 2.744 RESID 100 (G): CA 44.575 44.575 44.841 -0.266 RESID 100 (G): H 7.721 7.721 8.421 -0.700 RESID 101 (Q): N 121.790 121.790 121.226 0.564 RESID 101 (Q): HA 4.244 4.244 4.427 -0.183 RESID 101 (Q): CA 55.436 55.436 55.412 0.024 RESID 101 (Q): CB 27.949 27.949 28.136 -0.187 RESID 101 (Q): H 8.307 8.307 8.393 -0.086 RESID 102 (V): N 126.466 126.466 122.842 3.624 RESID 102 (V): HA 3.513 3.513 4.475 -0.962 RESID 102 (V): CA 62.120 62.120 61.382 0.738 RESID 102 (V): CB 32.767 32.767 33.073 -0.306 RESID 102 (V): H 7.934 7.934 8.148 -0.214 RESID 103 (D): N 125.676 125.676 123.599 2.077 RESID 103 (D): HA 4.705 4.705 4.797 -0.092 RESID 103 (D): CA 52.094 52.094 53.019 -0.925 RESID 103 (D): CB 40.426 40.426 42.032 -1.606 RESID 103 (D): H 8.504 8.504 8.325 0.179 RESID 104 (F): N 125.083 125.083 123.435 1.648 RESID 104 (F): HA 4.196 4.196 4.270 -0.074 RESID 104 (F): CA 60.895 60.895 58.461 2.434 RESID 104 (F): CB 38.226 38.226 39.305 -1.079 RESID 104 (F): H 8.586 8.586 9.056 -0.470 RESID 105 (S): N 115.340 115.340 114.352 0.988 RESID 105 (S): HA 4.483 4.483 4.173 0.310 RESID 105 (S): CA 60.616 60.616 60.078 0.538 RESID 105 (S): CB 63.958 63.958 62.314 1.644 RESID 105 (S): H 8.697 8.697 8.316 0.381 RESID 106 (S): N 114.940 114.940 116.065 -1.125 RESID 106 (S): HA 4.869 4.869 4.557 0.312 RESID 106 (S): CA 57.298 57.298 59.224 -1.927 RESID 106 (S): CB 63.540 63.540 63.554 -0.014 RESID 106 (S): H 7.251 7.251 7.646 -0.395 RESID 107 (V): N 115.164 115.164 120.274 -5.110 RESID 107 (V): HA 3.154 3.154 3.655 -0.501 RESID 107 (V): CA 63.513 63.513 65.702 -2.189 RESID 107 (V): CB 31.681 31.681 30.912 0.769 RESID 107 (V): H 7.046 7.046 7.179 -0.133 RESID 108 (G): N 109.873 109.873 107.272 2.601 RESID 108 (G): CA 46.942 46.942 47.518 -0.576 RESID 108 (G): H 8.902 8.902 8.631 0.271 RESID 109 (S): N 117.265 117.265 117.998 -0.733 RESID 109 (S): HA 4.381 4.381 4.278 0.103 RESID 109 (S): CA 61.591 61.591 61.572 0.019 RESID 109 (S): CB 62.677 62.677 62.961 -0.284 RESID 109 (S): H 8.272 8.272 7.667 0.605 RESID 110 (S): N 122.459 122.459 118.671 3.788 RESID 110 (S): HA 4.345 4.345 4.186 0.159 RESID 110 (S): CA 62.983 62.983 62.140 0.843 RESID 110 (S): CB 62.148 62.148 62.858 -0.710 RESID 110 (S): H 7.388 7.388 8.000 -0.612 RESID 111 (A): N 124.155 124.155 122.740 1.415 RESID 111 (A): HA 4.309 4.309 4.178 0.131 RESID 111 (A): CA 54.657 54.657 54.736 -0.078 RESID 111 (A): CB 18.397 18.397 18.157 0.240 RESID 111 (A): H 7.955 7.955 8.415 -0.460 RESID 112 (A): N 118.477 118.477 120.931 -2.454 RESID 112 (A): HA 4.100 4.100 4.076 0.024 RESID 112 (A): CA 54.879 54.879 54.614 0.265 RESID 112 (A): CB 18.091 18.091 18.401 -0.310 RESID 112 (A): H 8.086 8.086 7.685 0.401 RESID 113 (A): N 120.688 120.688 121.868 -1.180 RESID 113 (A): HA 4.178 4.178 4.044 0.134 RESID 113 (A): CA 55.130 55.130 55.131 -0.001 RESID 113 (A): CB 17.562 17.562 18.166 -0.604 RESID 113 (A): H 7.465 7.465 8.077 -0.612 RESID 114 (V): N 121.278 121.278 118.325 2.953 RESID 114 (V): HA 3.339 3.339 3.824 -0.485 RESID 114 (V): CA 67.690 67.690 65.002 2.688 RESID 114 (V): CB 31.208 31.208 31.300 -0.092 RESID 114 (V): H 7.985 7.985 7.654 0.331 RESID 115 (G): N 107.544 107.544 106.498 1.046 RESID 115 (G): CA 47.722 47.722 46.893 0.829 RESID 115 (G): H 8.850 8.850 7.818 1.032 RESID 116 (Q): N 119.287 119.287 119.736 -0.449 RESID 116 (Q): HA 4.070 4.070 4.257 -0.187 RESID 116 (Q): CA 58.667 58.667 58.041 0.626 RESID 116 (Q): CB 28.451 28.451 28.994 -0.543 RESID 116 (Q): H 8.502 8.502 7.721 0.781 RESID 117 (S): N 116.633 116.633 117.667 -1.034 RESID 117 (S): HA 4.129 4.129 4.226 -0.097 RESID 117 (S): CA 63.107 63.107 61.293 1.814 RESID 117 (S): CB 63.206 63.206 63.055 0.151 RESID 117 (S): H 7.851 7.851 7.810 0.041 RESID 118 (M): N 115.943 115.943 119.908 -3.965 RESID 118 (M): HA 4.363 4.363 4.181 0.182 RESID 118 (M): CA 55.102 55.102 57.216 -2.114 RESID 118 (M): CB 32.322 32.322 31.079 1.243 RESID 118 (M): H 7.536 7.536 7.881 -0.345 RESID 119 (Q): N 115.309 115.309 116.520 -1.211 RESID 119 (Q): HA 3.824 3.824 4.116 -0.292 RESID 119 (Q): CA 58.082 58.082 57.997 0.085 RESID 119 (Q): CB 27.894 27.894 28.175 -0.281 RESID 119 (Q): H 7.535 7.535 7.609 -0.074 RESID 120 (V): N 114.558 114.558 111.951 2.607 RESID 120 (V): HA 4.004 4.004 4.109 -0.105 RESID 120 (V): CA 64.348 64.348 64.098 0.250 RESID 120 (V): CB 31.820 31.820 31.995 -0.175 RESID 120 (V): H 7.434 7.434 7.935 -0.501 RESID 121 (V): N 114.479 114.479 116.939 -2.460 RESID 121 (V): HA 3.920 3.920 3.592 0.328 RESID 121 (V): CA 62.761 62.761 63.507 -0.746 RESID 121 (V): CB 31.208 31.208 31.536 -0.328 RESID 121 (V): H 7.097 7.097 7.136 -0.039 RESID 122 (M): N 117.852 117.852 114.560 3.292 RESID 122 (M): HA 4.333 4.333 4.335 -0.002 RESID 122 (M): CA 55.687 55.687 56.566 -0.879 RESID 122 (M): CB 32.405 32.405 33.574 -1.169 RESID 122 (M): H 7.422 7.422 7.503 -0.081 N HA C CA CB H RESID 19 (T): 0.155 -0.039 ----- -0.367 -0.208 -0.067 RESID 20 (T): 2.538 0.062 ----- -0.491 -0.232 0.000 RESID 21 (V): 1.417 -0.465 ----- 1.392 -0.097 1.000 RESID 22 (A): 5.507 -0.272 ----- 1.910 -0.334 0.526 RESID 23 (S): 0.986 -0.256 ----- 0.405 -1.427 0.585 RESID 24 (T): -1.822 0.136 ----- -0.826 0.108 0.542 RESID 25 (T): -0.129 -0.132 ----- 0.887 -0.256 0.078 RESID 26 (S): 1.393 0.010 ----- 1.415 -0.195 -0.459 RESID 27 (R): 2.941 -0.279 ----- 2.014 -1.350 0.218 RESID 28 (L): -0.028 -0.506 ----- -0.369 1.419 0.522 RESID 29 (S): -2.888 0.099 ----- -0.642 0.977 -0.646 RESID 30 (T): -2.749 -0.039 ----- 0.842 1.782 0.102 RESID 31 (A): 0.760 0.071 ----- 0.498 -0.157 0.406 RESID 32 (E): -0.779 0.041 ----- 0.897 -0.675 0.811 RESID 33 (A): 1.239 -0.021 ----- 0.533 1.256 -0.239 RESID 34 (S): -2.066 -0.006 ----- 1.186 ----- 0.274 RESID 35 (S): -1.590 0.030 ----- 0.600 -0.076 -0.103 RESID 36 (R): 1.664 0.012 ----- 1.209 0.975 0.060 RESID 37 (I): 2.452 -0.246 ----- -0.309 1.236 0.531 RESID 38 (S): -0.824 0.012 ----- 0.967 ----- 0.812 RESID 39 (T): -0.633 -0.271 ----- 0.657 -0.133 0.316 RESID 40 (A): 3.228 -0.017 ----- 0.872 -0.087 0.555 RESID 41 (A): -3.495 -0.094 ----- 1.010 -0.743 0.092 RESID 42 (S): -3.708 -0.618 ----- -0.559 -0.763 -0.657 RESID 43 (T): 1.718 -0.332 ----- 1.807 -0.166 0.351 RESID 44 (L): -3.094 -0.046 ----- -0.244 0.304 0.151 RESID 45 (V): -0.060 0.430 ----- 0.229 0.942 -0.612 RESID 46 (S): 1.477 0.210 ----- -0.996 0.357 0.139 RESID 47 (G): 5.028 ----- ----- 0.081 ----- 0.449 RESID 48 (G): 2.092 ----- ----- 0.644 ----- 0.476 RESID 49 (Y): 2.072 0.205 ----- 0.367 2.664 0.058 RESID 50 (L): -3.641 -0.508 ----- 0.399 0.347 0.274 RESID 51 (N): 1.783 0.015 ----- -1.456 -2.177 0.655 RESID 52 (T): -4.258 -0.527 ----- 1.322 -0.492 -0.380 RESID 53 (A): 1.877 -0.058 ----- 0.243 -1.001 0.144 RESID 54 (A): -1.110 -0.163 ----- -0.124 -0.292 -0.109 RESID 55 (L): -3.369 -0.018 ----- 0.039 0.881 -0.238 RESID 56 (P): ----- -0.080 ----- 1.862 -0.648 ----- RESID 57 (S): -4.238 -0.162 ----- 0.447 -0.254 -0.384 RESID 58 (V): 2.572 -0.012 ----- 1.109 1.687 -0.667 RESID 59 (I): -1.068 -0.293 ----- 0.603 0.511 0.683 RESID 60 (A): -0.731 -0.106 ----- 0.855 0.481 0.650 RESID 61 (D): -0.484 0.061 ----- 0.398 0.124 0.682 RESID 62 (L): 0.505 0.048 ----- 0.917 1.452 0.590 RESID 63 (F): 1.567 -0.457 ----- 1.885 0.689 0.887 RESID 64 (A): -0.153 0.028 ----- 0.315 0.074 0.214 RESID 65 (Q): -1.153 0.085 ----- -0.148 1.373 0.218 RESID 66 (V): 6.324 -0.510 ----- 1.229 -0.423 1.334 RESID 67 (G): -0.179 ----- ----- 0.523 ----- 0.305 RESID 68 (A): -0.299 -0.225 ----- 0.437 0.261 0.039 RESID 69 (S): -3.427 0.054 ----- -0.522 0.760 -0.046 RESID 70 (S): 0.015 -0.009 ----- -0.954 0.450 -0.800 RESID 71 (P): ----- -0.091 ----- 0.031 -0.611 ----- RESID 72 (G): 2.945 ----- ----- 1.734 ----- 0.489 RESID 73 (V): -1.126 0.078 ----- 0.288 -0.808 -0.158 RESID 74 (S): 4.378 -0.331 ----- 1.030 -0.356 0.305 RESID 75 (D): -3.435 -0.096 ----- -0.432 -0.339 -0.254 RESID 76 (S): -1.055 -0.174 ----- 1.171 -0.319 -0.077 RESID 77 (E): 0.553 -0.329 ----- 1.225 -1.288 -0.747 RESID 78 (V): 0.348 -0.405 ----- 2.074 -0.752 -0.092 RESID 79 (L): -3.300 -0.228 ----- 0.612 0.524 0.422 RESID 80 (I): 2.052 -0.389 ----- 3.775 1.627 0.304 RESID 81 (Q): 0.702 -0.535 ----- 0.872 0.014 1.153 RESID 82 (V): -2.996 -0.479 ----- 0.487 -0.321 0.981 RESID 83 (L): -0.578 -0.384 ----- -0.004 1.737 0.652 RESID 84 (L): -1.461 -0.131 ----- 0.419 1.950 1.308 RESID 85 (E): 5.376 -0.332 ----- 2.180 -1.002 0.738 RESID 86 (I): 1.047 -0.063 ----- -0.243 -1.189 1.030 RESID 87 (V): 2.291 -0.347 ----- 2.446 0.472 1.185 RESID 88 (S): -0.602 -0.187 ----- 1.795 ----- 0.324 RESID 89 (S): 0.313 -0.276 ----- 2.231 0.526 0.536 RESID 90 (L): -0.372 -0.037 ----- 0.102 1.810 0.225 RESID 91 (I): 0.582 0.025 ----- -0.770 -0.065 0.193 RESID 92 (H): 3.356 -0.140 ----- 2.229 1.698 0.670 RESID 93 (I): -1.833 0.119 ----- 1.387 1.637 1.158 RESID 94 (L): 2.228 -0.054 ----- 1.121 2.494 1.015 RESID 95 (S): 4.004 0.160 ----- 1.293 -0.014 0.581 RESID 96 (S): 0.774 0.261 ----- -1.618 0.092 -0.425 RESID 97 (S): -4.342 0.569 ----- -1.229 1.542 -0.682 RESID 98 (S): 2.376 0.136 ----- -0.801 -0.544 0.375 RESID 99 (V): 6.102 -0.241 ----- 1.569 0.419 0.394 RESID 100 (G): 2.744 ----- ----- -0.266 ----- -0.700 RESID 101 (Q): 0.564 -0.183 ----- 0.024 -0.187 -0.086 RESID 102 (V): 3.624 -0.962 ----- 0.738 -0.306 -0.214 RESID 103 (D): 2.077 -0.092 ----- -0.925 -1.606 0.179 RESID 104 (F): 1.648 -0.074 ----- 2.434 -1.079 -0.470 RESID 105 (S): 0.988 0.310 ----- 0.538 1.644 0.381 RESID 106 (S): -1.125 0.312 ----- -1.927 -0.014 -0.395 RESID 107 (V): -5.110 -0.501 ----- -2.189 0.769 -0.133 RESID 108 (G): 2.601 ----- ----- -0.576 ----- 0.271 RESID 109 (S): -0.733 0.103 ----- 0.019 -0.284 0.605 RESID 110 (S): 3.788 0.159 ----- 0.843 -0.710 -0.612 RESID 111 (A): 1.415 0.131 ----- -0.078 0.240 -0.460 RESID 112 (A): -2.454 0.024 ----- 0.265 -0.310 0.401 RESID 113 (A): -1.180 0.134 ----- -0.001 -0.604 -0.612 RESID 114 (V): 2.953 -0.485 ----- 2.688 -0.092 0.331 RESID 115 (G): 1.046 ----- ----- 0.829 ----- 1.032 RESID 116 (Q): -0.449 -0.187 ----- 0.626 -0.543 0.781 RESID 117 (S): -1.034 -0.097 ----- 1.814 0.151 0.041 RESID 118 (M): -3.965 0.182 ----- -2.114 1.243 -0.345 RESID 119 (Q): -1.211 -0.292 ----- 0.085 -0.281 -0.074 RESID 120 (V): 2.607 -0.105 ----- 0.250 -0.175 -0.501 RESID 121 (V): -2.460 0.328 ----- -0.746 -0.328 -0.039 RESID 122 (M): 3.292 -0.002 ----- -0.879 -1.169 -0.081 DATA CS_STAT_INFO N RMS: 2.515 ppm Count: 103 Average Difference: -0.292 +/- 2.511 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 113 Average Difference: 0.059 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 105 Average Difference: -0.488 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 0.960 ppm Count: 94 Average Difference: -0.151 +/- 0.953 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 103 Average Difference: -0.204 +/- 0.513 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 18 (G): N 109.816 109.816 110.925 -1.109 RESID 18 (G): CA 47.611 47.611 47.630 -0.019 RESID 18 (G): H 8.463 8.463 8.617 -0.154 RESID 19 (T): N 116.547 116.547 116.081 0.466 RESID 19 (T): HA 4.064 4.064 4.153 -0.089 RESID 19 (T): CA 65.908 65.908 64.998 0.910 RESID 19 (T): CB 68.470 68.470 68.446 0.024 RESID 19 (T): H 8.029 8.029 8.113 -0.084 RESID 20 (T): N 120.442 120.442 117.512 2.930 RESID 20 (T): HA 4.046 4.046 4.041 0.005 RESID 20 (T): CA 66.353 66.353 66.415 -0.062 RESID 20 (T): CB 68.386 68.386 68.705 -0.319 RESID 20 (T): H 7.786 7.786 7.804 -0.018 RESID 21 (V): N 123.898 123.898 122.588 1.310 RESID 21 (V): HA 3.417 3.417 3.834 -0.417 RESID 21 (V): CA 67.272 67.272 65.806 1.466 RESID 21 (V): CB 31.458 31.458 31.875 -0.417 RESID 21 (V): H 8.731 8.731 7.617 1.114 RESID 22 (A): N 125.683 125.683 120.253 5.430 RESID 22 (A): HA 4.046 4.046 4.276 -0.230 RESID 22 (A): CA 55.965 55.965 54.016 1.950 RESID 22 (A): CB 18.174 18.174 18.289 -0.115 RESID 22 (A): H 8.386 8.386 7.741 0.645 RESID 23 (S): N 112.713 112.713 113.287 -0.574 RESID 23 (S): HA 4.190 4.190 4.400 -0.210 RESID 23 (S): CA 61.522 61.522 61.058 0.464 RESID 23 (S): CB 62.983 62.983 63.679 -0.696 RESID 23 (S): H 8.044 8.044 7.527 0.517 RESID 24 (T): N 112.668 112.668 114.257 -1.589 RESID 24 (T): HA 4.471 4.471 4.238 0.233 RESID 24 (T): CA 64.543 64.543 65.620 -1.077 RESID 24 (T): CB 69.333 69.333 69.065 0.268 RESID 24 (T): H 8.269 8.269 7.930 0.339 RESID 25 (T): N 114.255 114.255 115.373 -1.118 RESID 25 (T): HA 3.950 3.950 4.081 -0.131 RESID 25 (T): CA 66.576 66.576 65.538 1.038 RESID 25 (T): CB 68.414 68.414 68.104 0.310 RESID 25 (T): H 8.317 8.317 8.065 0.252 RESID 26 (S): N 118.135 118.135 117.798 0.337 RESID 26 (S): HA 4.321 4.321 4.296 0.025 RESID 26 (S): CA 61.925 61.925 61.327 0.598 RESID 26 (S): CB 62.816 62.816 63.007 -0.191 RESID 26 (S): H 7.622 7.622 8.229 -0.607 RESID 27 (R): N 123.397 123.397 120.147 3.250 RESID 27 (R): HA 4.082 4.082 4.315 -0.233 RESID 27 (R): CA 59.474 59.474 57.534 1.940 RESID 27 (R): CB 29.008 29.008 30.174 -1.166 RESID 27 (R): H 7.822 7.822 7.528 0.294 RESID 28 (L): N 119.406 119.406 119.744 -0.338 RESID 28 (L): HA 3.818 3.818 4.233 -0.415 RESID 28 (L): CA 56.578 56.578 56.735 -0.157 RESID 28 (L): CB 43.378 43.378 42.030 1.348 RESID 28 (L): H 8.098 8.098 7.628 0.470 RESID 29 (S): N 109.586 109.586 112.355 -2.769 RESID 29 (S): HA 4.507 4.507 4.512 -0.005 RESID 29 (S): CA 58.611 58.611 58.735 -0.124 RESID 29 (S): CB 64.320 64.320 63.294 1.026 RESID 29 (S): H 7.121 7.121 7.750 -0.629 RESID 30 (T): N 111.114 111.114 114.527 -3.413 RESID 30 (T): HA 4.465 4.465 4.539 -0.074 RESID 30 (T): CA 61.312 61.312 60.633 0.679 RESID 30 (T): CB 73.148 73.148 70.859 2.289 RESID 30 (T): H 7.399 7.399 7.270 0.129 RESID 31 (A): N 125.940 125.940 124.920 1.020 RESID 31 (A): HA 4.118 4.118 3.997 0.121 RESID 31 (A): CA 55.130 55.130 55.251 -0.121 RESID 31 (A): CB 18.230 18.230 18.554 -0.324 RESID 31 (A): H 9.066 9.066 8.681 0.385 RESID 32 (E): N 118.148 118.148 118.691 -0.543 RESID 32 (E): HA 3.986 3.986 3.964 0.022 RESID 32 (E): CA 60.659 60.659 59.702 0.957 RESID 32 (E): CB 28.673 28.673 29.381 -0.708 RESID 32 (E): H 9.041 9.041 8.068 0.973 RESID 33 (A): N 122.626 122.626 121.817 0.809 RESID 33 (A): HA 3.992 3.992 4.211 -0.219 RESID 33 (A): CA 55.548 55.548 54.837 0.711 RESID 33 (A): CB 19.539 19.539 18.334 1.205 RESID 33 (A): H 7.393 7.393 7.597 -0.204 RESID 34 (S): N 113.076 113.076 114.555 -1.479 RESID 34 (S): HA 3.986 3.986 3.942 0.044 RESID 34 (S): CA 63.230 63.230 62.191 1.039 RESID 34 (S): H 7.924 7.924 7.631 0.293 RESID 35 (S): N 116.040 116.040 117.083 -1.043 RESID 35 (S): HA 4.196 4.196 4.103 0.093 RESID 35 (S): CA 62.009 62.009 61.989 0.020 RESID 35 (S): CB 62.928 62.928 63.081 -0.153 RESID 35 (S): H 7.862 7.862 7.874 -0.012 RESID 36 (R): N 122.686 122.686 121.169 1.517 RESID 36 (R): HA 3.974 3.974 3.967 0.007 RESID 36 (R): CA 60.923 60.923 59.721 1.202 RESID 36 (R): CB 31.152 31.152 30.180 0.972 RESID 36 (R): H 7.672 7.672 7.676 -0.004 RESID 37 (I): N 120.723 120.723 118.826 1.897 RESID 37 (I): HA 3.507 3.507 3.672 -0.165 RESID 37 (I): CA 65.351 65.351 65.576 -0.225 RESID 37 (I): CB 39.005 39.005 37.863 1.142 RESID 37 (I): H 8.765 8.765 8.187 0.578 RESID 38 (S): N 115.092 115.092 115.256 -0.164 RESID 38 (S): HA 4.046 4.046 3.943 0.103 RESID 38 (S): CA 62.824 62.824 61.905 0.919 RESID 38 (S): H 8.497 8.497 7.877 0.620 RESID 39 (T): N 117.670 117.670 118.033 -0.363 RESID 39 (T): HA 3.830 3.830 4.071 -0.241 RESID 39 (T): CA 66.827 66.827 65.953 0.874 RESID 39 (T): CB 68.609 68.609 68.717 -0.108 RESID 39 (T): H 7.994 7.994 7.703 0.291 RESID 40 (A): N 126.493 126.493 123.335 3.158 RESID 40 (A): HA 3.974 3.974 3.981 -0.007 RESID 40 (A): CA 55.965 55.965 55.066 0.898 RESID 40 (A): CB 18.174 18.174 18.298 -0.124 RESID 40 (A): H 8.582 8.582 8.083 0.499 RESID 41 (A): N 117.430 117.430 120.850 -3.420 RESID 41 (A): HA 3.992 3.992 4.342 -0.350 RESID 41 (A): CA 55.659 55.659 54.265 1.394 RESID 41 (A): CB 18.091 18.091 19.010 -0.919 RESID 41 (A): H 8.569 8.569 8.509 0.060 RESID 42 (S): N 109.526 109.526 112.766 -3.240 RESID 42 (S): HA 3.531 3.531 4.158 -0.627 RESID 42 (S): CA 61.062 61.062 61.777 -0.715 RESID 42 (S): CB 62.510 62.510 63.285 -0.775 RESID 42 (S): H 7.819 7.819 8.494 -0.675 RESID 43 (T): N 117.562 117.562 115.952 1.610 RESID 43 (T): HA 3.920 3.920 4.267 -0.347 RESID 43 (T): CA 66.381 66.381 64.849 1.532 RESID 43 (T): CB 68.692 68.692 69.030 -0.338 RESID 43 (T): H 7.928 7.928 7.574 0.354 RESID 44 (L): N 119.551 119.551 123.470 -3.919 RESID 44 (L): HA 4.010 4.010 4.130 -0.120 RESID 44 (L): CA 57.776 57.776 57.648 0.128 RESID 44 (L): CB 42.849 42.849 42.687 0.162 RESID 44 (L): H 7.859 7.859 7.713 0.146 RESID 45 (V): N 108.675 108.675 110.362 -1.687 RESID 45 (V): HA 5.052 5.052 4.750 0.302 RESID 45 (V): CA 60.004 60.004 59.810 0.194 RESID 45 (V): CB 32.238 32.238 30.951 1.287 RESID 45 (V): H 7.091 7.091 7.717 -0.626 RESID 46 (S): N 119.647 119.647 117.845 1.802 RESID 46 (S): HA 4.399 4.399 4.197 0.202 RESID 46 (S): CA 60.087 60.087 60.853 -0.766 RESID 46 (S): CB 63.568 63.568 62.897 0.671 RESID 46 (S): H 7.683 7.683 7.485 0.198 RESID 47 (G): N 113.261 113.261 108.581 4.680 RESID 47 (G): CA 45.968 45.968 46.030 -0.062 RESID 47 (G): H 9.021 9.021 8.687 0.334 RESID 48 (G): N 106.767 106.767 104.665 2.102 RESID 48 (G): CA 45.188 45.188 44.409 0.779 RESID 48 (G): H 8.377 8.377 8.055 0.322 RESID 49 (Y): N 115.928 115.928 115.033 0.895 RESID 49 (Y): HA 4.783 4.783 4.742 0.041 RESID 49 (Y): CA 55.492 55.492 54.804 0.688 RESID 49 (Y): CB 40.983 40.983 38.577 2.406 RESID 49 (Y): H 7.172 7.172 7.098 0.074 RESID 50 (L): N 121.178 121.178 125.563 -4.385 RESID 50 (L): HA 4.411 4.411 4.997 -0.586 RESID 50 (L): CA 55.408 55.408 55.139 0.269 RESID 50 (L): CB 41.927 41.927 42.216 -0.289 RESID 50 (L): H 8.778 8.778 8.515 0.263 RESID 51 (N): N 127.388 127.388 124.979 2.409 RESID 51 (N): HA 5.112 5.112 5.106 0.006 RESID 51 (N): CA 50.730 50.730 51.809 -1.079 RESID 51 (N): CB 37.891 37.891 39.800 -1.909 RESID 51 (N): H 8.889 8.889 8.213 0.676 RESID 52 (T): N 116.910 116.910 117.648 -0.738 RESID 52 (T): HA 3.596 3.596 4.064 -0.468 RESID 52 (T): CA 66.088 66.088 64.841 1.247 RESID 52 (T): CB 67.968 67.968 68.525 -0.556 RESID 52 (T): H 8.487 8.487 8.830 -0.343 RESID 53 (A): N 123.549 123.549 122.140 1.409 RESID 53 (A): HA 4.220 4.220 4.278 -0.058 RESID 53 (A): CA 54.072 54.072 53.267 0.805 RESID 53 (A): CB 18.091 18.091 18.573 -0.482 RESID 53 (A): H 8.196 8.196 7.977 0.219 RESID 54 (A): N 117.819 117.819 118.762 -0.943 RESID 54 (A): HA 4.429 4.429 4.539 -0.110 RESID 54 (A): CA 52.345 52.345 52.359 -0.014 RESID 54 (A): CB 19.511 19.511 20.249 -0.738 RESID 54 (A): H 7.453 7.453 7.628 -0.175 RESID 55 (L): N 118.839 118.839 122.092 -3.253 RESID 55 (L): HA 4.076 4.076 4.092 -0.016 RESID 55 (L): CA 60.143 60.143 60.112 0.031 RESID 55 (L): CB 40.147 40.147 39.291 0.856 RESID 55 (L): H 7.542 7.542 7.703 -0.161 RESID 56 (P): HA 4.226 4.226 4.337 -0.111 RESID 56 (P): CA 67.189 67.189 65.458 1.731 RESID 56 (P): CB 30.456 30.456 31.032 -0.576 RESID 57 (S): N 111.792 111.792 115.598 -3.806 RESID 57 (S): HA 4.178 4.178 4.356 -0.178 RESID 57 (S): CA 61.814 61.814 61.889 -0.075 RESID 57 (S): CB 62.900 62.900 63.360 -0.460 RESID 57 (S): H 7.464 7.464 7.832 -0.368 RESID 58 (V): N 123.061 123.061 120.290 2.771 RESID 58 (V): HA 3.800 3.800 3.816 -0.016 RESID 58 (V): CA 66.576 66.576 65.509 1.067 RESID 58 (V): CB 32.155 32.155 30.449 1.706 RESID 58 (V): H 7.947 7.947 8.638 -0.691 RESID 59 (I): N 119.546 119.546 120.554 -1.008 RESID 59 (I): HA 3.429 3.429 3.740 -0.311 RESID 59 (I): CA 66.130 66.130 65.504 0.625 RESID 59 (I): CB 37.641 37.641 37.122 0.519 RESID 59 (I): H 8.373 8.373 7.698 0.675 RESID 60 (A): N 120.585 120.585 121.228 -0.643 RESID 60 (A): HA 3.908 3.908 4.016 -0.108 RESID 60 (A): CA 55.826 55.826 54.869 0.957 RESID 60 (A): CB 18.536 18.536 18.151 0.384 RESID 60 (A): H 8.329 8.329 7.633 0.696 RESID 61 (D): N 119.393 119.393 120.078 -0.685 RESID 61 (D): HA 4.525 4.525 4.497 0.028 RESID 61 (D): CA 57.441 57.441 56.709 0.732 RESID 61 (D): CB 40.983 40.983 40.778 0.205 RESID 61 (D): H 8.292 8.292 7.591 0.701 RESID 62 (L): N 120.124 120.124 119.622 0.502 RESID 62 (L): HA 3.980 3.980 3.878 0.102 RESID 62 (L): CA 58.973 58.973 58.320 0.653 RESID 62 (L): CB 43.238 43.238 41.718 1.520 RESID 62 (L): H 8.480 8.480 7.882 0.598 RESID 63 (F): N 119.683 119.683 117.945 1.738 RESID 63 (F): HA 3.746 3.746 4.182 -0.436 RESID 63 (F): CA 62.343 62.343 61.147 1.196 RESID 63 (F): CB 39.897 39.897 39.254 0.643 RESID 63 (F): H 8.862 8.862 7.998 0.864 RESID 64 (A): N 121.095 121.095 120.757 0.338 RESID 64 (A): HA 4.094 4.094 4.110 -0.016 RESID 64 (A): CA 55.146 55.146 54.792 0.354 RESID 64 (A): CB 18.536 18.536 18.563 -0.027 RESID 64 (A): H 7.992 7.992 7.814 0.178 RESID 65 (Q): N 117.555 117.555 118.805 -1.250 RESID 65 (Q): HA 4.040 4.040 3.998 0.042 RESID 65 (Q): CA 59.363 59.363 58.847 0.516 RESID 65 (Q): CB 30.122 30.122 29.071 1.051 RESID 65 (Q): H 8.427 8.427 8.350 0.077 RESID 66 (V): N 121.105 121.105 115.179 5.926 RESID 66 (V): HA 3.261 3.261 3.767 -0.506 RESID 66 (V): CA 67.216 67.216 66.046 1.170 RESID 66 (V): CB 30.846 30.846 31.332 -0.486 RESID 66 (V): H 9.233 9.233 8.405 0.828 RESID 67 (G): N 106.747 106.747 106.247 0.500 RESID 67 (G): CA 47.360 47.360 46.483 0.877 RESID 67 (G): H 7.921 7.921 7.712 0.209 RESID 68 (A): N 121.263 121.263 122.115 -0.852 RESID 68 (A): HA 4.130 4.130 4.382 -0.252 RESID 68 (A): CA 54.322 54.322 54.023 0.299 RESID 68 (A): CB 18.759 18.759 18.456 0.303 RESID 68 (A): H 7.681 7.681 7.512 0.169 RESID 69 (S): N 110.165 110.165 114.163 -3.998 RESID 69 (S): HA 4.489 4.489 4.406 0.083 RESID 69 (S): CA 59.224 59.224 59.758 -0.534 RESID 69 (S): CB 64.626 64.626 64.021 0.605 RESID 69 (S): H 7.444 7.444 7.714 -0.270 RESID 70 (S): N 116.277 116.277 117.014 -0.737 RESID 70 (S): HA 4.944 4.944 4.946 -0.002 RESID 70 (S): CA 55.016 55.016 55.945 -0.929 RESID 70 (S): CB 63.596 63.596 63.475 0.121 RESID 70 (S): H 7.258 7.258 7.654 -0.396 RESID 71 (P): HA 4.399 4.399 4.502 -0.103 RESID 71 (P): CA 63.847 63.847 63.699 0.148 RESID 71 (P): CB 31.486 31.486 32.240 -0.755 RESID 72 (G): N 110.119 110.119 107.288 2.831 RESID 72 (G): CA 45.968 45.968 44.377 1.591 RESID 72 (G): H 8.754 8.754 8.375 0.379 RESID 73 (V): N 118.846 118.846 119.558 -0.712 RESID 73 (V): HA 4.178 4.178 4.071 0.107 RESID 73 (V): CA 61.702 61.702 61.953 -0.251 RESID 73 (V): CB 32.322 32.322 33.968 -1.647 RESID 73 (V): H 7.162 7.162 7.209 -0.047 RESID 74 (S): N 122.172 122.172 116.606 5.566 RESID 74 (S): HA 4.345 4.345 4.680 -0.335 RESID 74 (S): CA 58.555 58.555 57.382 1.173 RESID 74 (S): CB 65.128 65.128 65.118 0.010 RESID 74 (S): H 8.819 8.819 8.056 0.763 RESID 75 (D): N 121.814 121.814 124.152 -2.338 RESID 75 (D): HA 4.328 4.328 4.425 -0.097 RESID 75 (D): CA 57.623 57.623 58.215 -0.592 RESID 75 (D): CB 40.481 40.481 40.695 -0.214 RESID 75 (D): H 8.863 8.863 9.081 -0.218 RESID 76 (S): N 113.630 113.630 113.970 -0.340 RESID 76 (S): HA 4.046 4.046 4.293 -0.247 RESID 76 (S): CA 62.426 62.426 61.235 1.191 RESID 76 (S): CB 62.677 62.677 63.029 -0.352 RESID 76 (S): H 8.258 8.258 8.171 0.087 RESID 77 (E): N 122.877 122.877 122.403 0.474 RESID 77 (E): HA 3.746 3.746 4.006 -0.260 RESID 77 (E): CA 60.421 60.421 59.282 1.139 RESID 77 (E): CB 28.089 28.089 29.464 -1.375 RESID 77 (E): H 7.580 7.580 8.163 -0.583 RESID 78 (V): N 119.972 119.972 119.109 0.863 RESID 78 (V): HA 3.273 3.273 3.611 -0.338 RESID 78 (V): CA 67.467 67.467 65.600 1.867 RESID 78 (V): CB 31.041 31.041 31.584 -0.543 RESID 78 (V): H 8.160 8.160 8.001 0.159 RESID 79 (L): N 118.032 118.032 120.630 -2.598 RESID 79 (L): HA 3.998 3.998 4.380 -0.382 RESID 79 (L): CA 58.500 58.500 57.959 0.541 RESID 79 (L): CB 42.180 42.180 41.649 0.531 RESID 79 (L): H 7.972 7.972 7.293 0.679 RESID 80 (I): N 118.839 118.839 117.279 1.560 RESID 80 (I): HA 3.363 3.363 3.760 -0.397 RESID 80 (I): CA 66.771 66.771 63.391 3.380 RESID 80 (I): CB 37.891 37.891 36.249 1.642 RESID 80 (I): H 8.087 8.087 7.999 0.088 RESID 81 (Q): N 120.371 120.371 118.404 1.967 RESID 81 (Q): HA 3.573 3.573 4.084 -0.511 RESID 81 (Q): CA 59.836 59.836 59.225 0.611 RESID 81 (Q): CB 28.451 28.451 28.861 -0.410 RESID 81 (Q): H 8.540 8.540 7.278 1.262 RESID 82 (V): N 117.586 117.586 120.191 -2.605 RESID 82 (V): HA 3.327 3.327 3.836 -0.509 RESID 82 (V): CA 67.105 67.105 65.919 1.186 RESID 82 (V): CB 31.681 31.681 31.718 -0.037 RESID 82 (V): H 8.542 8.542 7.544 0.998 RESID 83 (L): N 117.549 117.549 117.962 -0.413 RESID 83 (L): HA 3.980 3.980 4.370 -0.390 RESID 83 (L): CA 58.360 58.360 58.286 0.074 RESID 83 (L): CB 42.626 42.626 40.764 1.862 RESID 83 (L): H 8.290 8.290 7.695 0.595 RESID 84 (L): N 119.869 119.869 121.417 -1.548 RESID 84 (L): HA 3.914 3.914 4.087 -0.173 RESID 84 (L): CA 58.444 58.444 58.105 0.339 RESID 84 (L): CB 42.793 42.793 40.667 2.126 RESID 84 (L): H 8.842 8.842 7.575 1.267 RESID 85 (E): N 124.649 124.649 119.030 5.619 RESID 85 (E): HA 3.752 3.752 4.104 -0.352 RESID 85 (E): CA 61.591 61.591 59.260 2.331 RESID 85 (E): CB 28.618 28.618 29.555 -0.937 RESID 85 (E): H 8.559 8.559 7.902 0.657 RESID 86 (I): N 122.100 122.100 120.913 1.187 RESID 86 (I): HA 3.741 3.741 3.759 -0.018 RESID 86 (I): CA 65.100 65.100 65.367 -0.267 RESID 86 (I): CB 36.805 36.805 37.934 -1.129 RESID 86 (I): H 8.721 8.721 7.600 1.121 RESID 87 (V): N 121.777 121.777 119.612 2.165 RESID 87 (V): HA 3.333 3.333 3.674 -0.341 RESID 87 (V): CA 68.497 68.497 66.056 2.441 RESID 87 (V): CB 31.486 31.486 31.032 0.454 RESID 87 (V): H 9.057 9.057 7.928 1.129 RESID 88 (S): N 114.460 114.460 114.479 -0.019 RESID 88 (S): HA 3.992 3.992 4.188 -0.196 RESID 88 (S): CA 63.986 63.986 61.996 1.990 RESID 88 (S): H 8.231 8.231 7.892 0.339 RESID 89 (S): N 119.006 119.006 119.067 -0.061 RESID 89 (S): HA 4.058 4.058 4.319 -0.261 RESID 89 (S): CA 63.735 63.735 61.669 2.066 RESID 89 (S): CB 63.735 63.735 63.281 0.454 RESID 89 (S): H 8.345 8.345 7.800 0.545 RESID 90 (L): N 120.763 120.763 121.587 -0.824 RESID 90 (L): HA 4.004 4.004 4.123 -0.119 RESID 90 (L): CA 57.998 57.998 57.936 0.062 RESID 90 (L): CB 43.044 43.044 41.124 1.920 RESID 90 (L): H 8.107 8.107 7.994 0.113 RESID 91 (I): N 119.966 119.966 119.370 0.596 RESID 91 (I): HA 3.693 3.693 3.652 0.041 RESID 91 (I): CA 63.485 63.485 64.588 -1.103 RESID 91 (I): CB 36.388 36.388 36.328 0.060 RESID 91 (I): H 8.848 8.848 8.633 0.215 RESID 92 (H): N 122.350 122.350 118.576 3.774 RESID 92 (H): HA 4.178 4.178 4.312 -0.134 RESID 92 (H): CA 61.619 61.619 59.555 2.064 RESID 92 (H): CB 31.180 31.180 29.625 1.555 RESID 92 (H): H 8.449 8.449 7.896 0.553 RESID 93 (I): N 116.982 116.982 119.257 -2.275 RESID 93 (I): HA 3.435 3.435 3.420 0.015 RESID 93 (I): CA 65.434 65.434 63.876 1.558 RESID 93 (I): CB 39.479 39.479 38.173 1.306 RESID 93 (I): H 8.027 8.027 7.304 0.723 RESID 94 (L): N 121.958 121.958 120.362 1.596 RESID 94 (L): HA 3.908 3.908 4.046 -0.138 RESID 94 (L): CA 58.110 58.110 56.492 1.618 RESID 94 (L): CB 42.737 42.737 40.388 2.349 RESID 94 (L): H 8.731 8.731 8.082 0.649 RESID 95 (S): N 116.100 116.100 111.684 4.416 RESID 95 (S): HA 4.351 4.351 4.201 0.150 RESID 95 (S): CA 62.148 62.148 60.755 1.393 RESID 95 (S): CB 63.485 63.485 63.459 0.026 RESID 95 (S): H 8.324 8.324 7.671 0.653 RESID 96 (S): N 115.637 115.637 114.486 1.151 RESID 96 (S): HA 4.777 4.777 4.452 0.325 RESID 96 (S): CA 57.414 57.414 58.919 -1.504 RESID 96 (S): CB 64.432 64.432 63.973 0.459 RESID 96 (S): H 7.148 7.148 7.767 -0.619 RESID 97 (S): N 114.673 114.673 119.745 -5.072 RESID 97 (S): HA 5.016 5.016 4.433 0.583 RESID 97 (S): CA 58.555 58.555 59.490 -0.935 RESID 97 (S): CB 65.518 65.518 63.687 1.831 RESID 97 (S): H 7.220 7.220 7.611 -0.391 RESID 98 (S): N 117.029 117.029 115.472 1.557 RESID 98 (S): HA 4.812 4.812 4.517 0.295 RESID 98 (S): CA 56.606 56.606 58.009 -1.403 RESID 98 (S): CB 63.986 63.986 64.113 -0.127 RESID 98 (S): H 8.509 8.509 8.282 0.227 RESID 99 (V): N 129.588 129.588 121.474 8.114 RESID 99 (V): HA 4.028 4.028 3.854 0.174 RESID 99 (V): CA 63.485 63.485 62.489 0.996 RESID 99 (V): CB 32.043 32.043 31.644 0.399 RESID 99 (V): H 8.816 8.816 7.892 0.924 RESID 100 (G): N 117.022 117.022 114.644 2.378 RESID 100 (G): CA 44.575 44.575 45.131 -0.556 RESID 100 (G): H 7.721 7.721 8.198 -0.477 RESID 101 (Q): N 121.790 121.790 121.161 0.629 RESID 101 (Q): HA 4.244 4.244 4.464 -0.220 RESID 101 (Q): CA 55.436 55.436 55.468 -0.032 RESID 101 (Q): CB 27.949 27.949 29.258 -1.309 RESID 101 (Q): H 8.307 8.307 8.376 -0.069 RESID 102 (V): N 126.466 126.466 123.273 3.193 RESID 102 (V): HA 3.513 3.513 4.522 -1.009 RESID 102 (V): CA 62.120 62.120 60.559 1.561 RESID 102 (V): CB 32.767 32.767 33.746 -0.979 RESID 102 (V): H 7.934 7.934 8.308 -0.374 RESID 103 (D): N 125.676 125.676 123.595 2.081 RESID 103 (D): HA 4.705 4.705 4.776 -0.071 RESID 103 (D): CA 52.094 52.094 53.319 -1.225 RESID 103 (D): CB 40.426 40.426 42.045 -1.619 RESID 103 (D): H 8.504 8.504 8.297 0.207 RESID 104 (F): N 125.083 125.083 123.570 1.513 RESID 104 (F): HA 4.196 4.196 4.306 -0.110 RESID 104 (F): CA 60.895 60.895 58.541 2.354 RESID 104 (F): CB 38.226 38.226 39.171 -0.945 RESID 104 (F): H 8.586 8.586 8.964 -0.378 RESID 105 (S): N 115.340 115.340 114.465 0.875 RESID 105 (S): HA 4.483 4.483 4.151 0.332 RESID 105 (S): CA 60.616 60.616 59.956 0.660 RESID 105 (S): CB 63.958 63.958 62.497 1.461 RESID 105 (S): H 8.697 8.697 8.274 0.423 RESID 106 (S): N 114.940 114.940 115.706 -0.766 RESID 106 (S): HA 4.869 4.869 4.521 0.348 RESID 106 (S): CA 57.298 57.298 58.952 -1.654 RESID 106 (S): CB 63.540 63.540 63.684 -0.145 RESID 106 (S): H 7.251 7.251 7.591 -0.340 RESID 107 (V): N 115.164 115.164 119.177 -4.013 RESID 107 (V): HA 3.154 3.154 3.753 -0.600 RESID 107 (V): CA 63.513 63.513 64.985 -1.472 RESID 107 (V): CB 31.681 31.681 31.075 0.606 RESID 107 (V): H 7.046 7.046 7.118 -0.072 RESID 108 (G): N 109.873 109.873 107.623 2.250 RESID 108 (G): CA 46.942 46.942 47.370 -0.428 RESID 108 (G): H 8.902 8.902 8.629 0.273 RESID 109 (S): N 117.265 117.265 117.164 0.101 RESID 109 (S): HA 4.381 4.381 4.271 0.110 RESID 109 (S): CA 61.591 61.591 61.212 0.380 RESID 109 (S): CB 62.677 62.677 62.916 -0.239 RESID 109 (S): H 8.272 8.272 7.684 0.588 RESID 110 (S): N 122.459 122.459 117.672 4.787 RESID 110 (S): HA 4.345 4.345 4.224 0.121 RESID 110 (S): CA 62.983 62.983 61.401 1.582 RESID 110 (S): CB 62.148 62.148 63.244 -1.096 RESID 110 (S): H 7.388 7.388 7.906 -0.518 RESID 111 (A): N 124.155 124.155 123.242 0.913 RESID 111 (A): HA 4.309 4.309 4.145 0.164 RESID 111 (A): CA 54.657 54.657 54.596 0.061 RESID 111 (A): CB 18.397 18.397 18.198 0.199 RESID 111 (A): H 7.955 7.955 8.504 -0.549 RESID 112 (A): N 118.477 118.477 121.061 -2.584 RESID 112 (A): HA 4.100 4.100 4.057 0.043 RESID 112 (A): CA 54.879 54.879 54.697 0.182 RESID 112 (A): CB 18.091 18.091 18.360 -0.269 RESID 112 (A): H 8.086 8.086 7.655 0.431 RESID 113 (A): N 120.688 120.688 121.447 -0.759 RESID 113 (A): HA 4.178 4.178 4.034 0.144 RESID 113 (A): CA 55.130 55.130 55.292 -0.162 RESID 113 (A): CB 17.562 17.562 18.345 -0.783 RESID 113 (A): H 7.465 7.465 8.043 -0.578 RESID 114 (V): N 121.278 121.278 115.088 6.190 RESID 114 (V): HA 3.339 3.339 3.832 -0.493 RESID 114 (V): CA 67.690 67.690 65.039 2.651 RESID 114 (V): CB 31.208 31.208 30.438 0.770 RESID 114 (V): H 7.985 7.985 7.681 0.304 RESID 115 (G): N 107.544 107.544 107.387 0.157 RESID 115 (G): CA 47.722 47.722 46.938 0.784 RESID 115 (G): H 8.850 8.850 7.904 0.946 RESID 116 (Q): N 119.287 119.287 119.837 -0.550 RESID 116 (Q): HA 4.070 4.070 4.262 -0.192 RESID 116 (Q): CA 58.667 58.667 57.890 0.777 RESID 116 (Q): CB 28.451 28.451 28.581 -0.130 RESID 116 (Q): H 8.502 8.502 7.657 0.845 RESID 117 (S): N 116.633 116.633 117.427 -0.794 RESID 117 (S): HA 4.129 4.129 4.096 0.033 RESID 117 (S): CA 63.107 63.107 61.852 1.255 RESID 117 (S): CB 63.206 63.206 63.065 0.141 RESID 117 (S): H 7.851 7.851 8.059 -0.208 RESID 118 (M): N 115.943 115.943 119.272 -3.329 RESID 118 (M): HA 4.363 4.363 4.011 0.352 RESID 118 (M): CA 55.102 55.102 58.765 -3.663 RESID 118 (M): CB 32.322 32.322 31.610 0.712 RESID 118 (M): H 7.536 7.536 7.759 -0.223 RESID 119 (Q): N 115.309 115.309 116.829 -1.520 RESID 119 (Q): HA 3.824 3.824 4.122 -0.298 RESID 119 (Q): CA 58.082 58.082 58.033 0.049 RESID 119 (Q): CB 27.894 27.894 28.189 -0.295 RESID 119 (Q): H 7.535 7.535 7.599 -0.064 RESID 120 (V): N 114.558 114.558 113.133 1.425 RESID 120 (V): HA 4.004 4.004 4.030 -0.026 RESID 120 (V): CA 64.348 64.348 64.189 0.159 RESID 120 (V): CB 31.820 31.820 32.179 -0.360 RESID 120 (V): H 7.434 7.434 7.904 -0.470 RESID 121 (V): N 114.479 114.479 118.879 -4.400 RESID 121 (V): HA 3.920 3.920 3.629 0.291 RESID 121 (V): CA 62.761 62.761 64.269 -1.508 RESID 121 (V): CB 31.208 31.208 31.864 -0.656 RESID 121 (V): H 7.097 7.097 7.442 -0.345 RESID 122 (M): N 117.852 117.852 116.575 1.277 RESID 122 (M): HA 4.333 4.333 4.513 -0.180 RESID 122 (M): CA 55.687 55.687 54.393 1.294 RESID 122 (M): CB 32.405 32.405 32.740 -0.335 RESID 122 (M): H 7.422 7.422 7.610 -0.188 N HA C CA CB H RESID 19 (T): 0.466 -0.089 ----- 0.910 0.024 -0.084 RESID 20 (T): 2.930 0.005 ----- -0.062 -0.319 -0.018 RESID 21 (V): 1.310 -0.417 ----- 1.466 -0.417 1.114 RESID 22 (A): 5.430 -0.230 ----- 1.950 -0.115 0.645 RESID 23 (S): -0.574 -0.210 ----- 0.464 -0.696 0.517 RESID 24 (T): -1.589 0.233 ----- -1.077 0.268 0.339 RESID 25 (T): -1.118 -0.131 ----- 1.038 0.310 0.252 RESID 26 (S): 0.337 0.025 ----- 0.598 -0.191 -0.607 RESID 27 (R): 3.250 -0.233 ----- 1.940 -1.166 0.294 RESID 28 (L): -0.338 -0.415 ----- -0.157 1.348 0.470 RESID 29 (S): -2.769 -0.005 ----- -0.124 1.026 -0.629 RESID 30 (T): -3.413 -0.074 ----- 0.679 2.289 0.129 RESID 31 (A): 1.020 0.121 ----- -0.121 -0.324 0.385 RESID 32 (E): -0.543 0.022 ----- 0.957 -0.708 0.973 RESID 33 (A): 0.809 -0.219 ----- 0.711 1.205 -0.204 RESID 34 (S): -1.479 0.044 ----- 1.039 ----- 0.293 RESID 35 (S): -1.043 0.093 ----- 0.020 -0.153 -0.012 RESID 36 (R): 1.517 0.007 ----- 1.202 0.972 -0.004 RESID 37 (I): 1.897 -0.165 ----- -0.225 1.142 0.578 RESID 38 (S): -0.164 0.103 ----- 0.919 ----- 0.620 RESID 39 (T): -0.363 -0.241 ----- 0.874 -0.108 0.291 RESID 40 (A): 3.158 -0.007 ----- 0.898 -0.124 0.499 RESID 41 (A): -3.420 -0.350 ----- 1.394 -0.919 0.060 RESID 42 (S): -3.240 -0.627 ----- -0.715 -0.775 -0.675 RESID 43 (T): 1.610 -0.347 ----- 1.532 -0.338 0.354 RESID 44 (L): -3.919 -0.120 ----- 0.128 0.162 0.146 RESID 45 (V): -1.687 0.302 ----- 0.194 1.287 -0.626 RESID 46 (S): 1.802 0.202 ----- -0.766 0.671 0.198 RESID 47 (G): 4.680 ----- ----- -0.062 ----- 0.334 RESID 48 (G): 2.102 ----- ----- 0.779 ----- 0.322 RESID 49 (Y): 0.895 0.041 ----- 0.688 2.406 0.074 RESID 50 (L): -4.385 -0.586 ----- 0.269 -0.289 0.263 RESID 51 (N): 2.409 0.006 ----- -1.079 -1.909 0.676 RESID 52 (T): -0.738 -0.468 ----- 1.247 -0.556 -0.343 RESID 53 (A): 1.409 -0.058 ----- 0.805 -0.482 0.219 RESID 54 (A): -0.943 -0.110 ----- -0.014 -0.738 -0.175 RESID 55 (L): -3.253 -0.016 ----- 0.031 0.856 -0.161 RESID 56 (P): ----- -0.111 ----- 1.731 -0.576 ----- RESID 57 (S): -3.806 -0.178 ----- -0.075 -0.460 -0.368 RESID 58 (V): 2.771 -0.016 ----- 1.067 1.706 -0.691 RESID 59 (I): -1.008 -0.311 ----- 0.625 0.519 0.675 RESID 60 (A): -0.643 -0.108 ----- 0.957 0.384 0.696 RESID 61 (D): -0.685 0.028 ----- 0.732 0.205 0.701 RESID 62 (L): 0.502 0.102 ----- 0.653 1.520 0.598 RESID 63 (F): 1.738 -0.436 ----- 1.196 0.643 0.864 RESID 64 (A): 0.338 -0.016 ----- 0.354 -0.027 0.178 RESID 65 (Q): -1.250 0.042 ----- 0.516 1.051 0.077 RESID 66 (V): 5.926 -0.506 ----- 1.170 -0.486 0.828 RESID 67 (G): 0.500 ----- ----- 0.877 ----- 0.209 RESID 68 (A): -0.852 -0.252 ----- 0.299 0.303 0.169 RESID 69 (S): -3.998 0.083 ----- -0.534 0.605 -0.270 RESID 70 (S): -0.737 -0.002 ----- -0.929 0.121 -0.396 RESID 71 (P): ----- -0.103 ----- 0.148 -0.755 ----- RESID 72 (G): 2.831 ----- ----- 1.591 ----- 0.379 RESID 73 (V): -0.712 0.107 ----- -0.251 -1.647 -0.047 RESID 74 (S): 5.566 -0.335 ----- 1.173 0.010 0.763 RESID 75 (D): -2.338 -0.097 ----- -0.592 -0.214 -0.218 RESID 76 (S): -0.340 -0.247 ----- 1.191 -0.352 0.087 RESID 77 (E): 0.474 -0.260 ----- 1.139 -1.375 -0.583 RESID 78 (V): 0.863 -0.338 ----- 1.867 -0.543 0.159 RESID 79 (L): -2.598 -0.382 ----- 0.541 0.531 0.679 RESID 80 (I): 1.560 -0.397 ----- 3.380 1.642 0.088 RESID 81 (Q): 1.967 -0.511 ----- 0.611 -0.410 1.262 RESID 82 (V): -2.605 -0.509 ----- 1.186 -0.037 0.998 RESID 83 (L): -0.413 -0.390 ----- 0.074 1.862 0.595 RESID 84 (L): -1.548 -0.173 ----- 0.339 2.126 1.267 RESID 85 (E): 5.619 -0.352 ----- 2.331 -0.937 0.657 RESID 86 (I): 1.187 -0.018 ----- -0.267 -1.129 1.121 RESID 87 (V): 2.165 -0.341 ----- 2.441 0.454 1.129 RESID 88 (S): -0.019 -0.196 ----- 1.990 ----- 0.339 RESID 89 (S): -0.061 -0.261 ----- 2.066 0.454 0.545 RESID 90 (L): -0.824 -0.119 ----- 0.062 1.920 0.113 RESID 91 (I): 0.596 0.041 ----- -1.103 0.060 0.215 RESID 92 (H): 3.774 -0.134 ----- 2.064 1.555 0.553 RESID 93 (I): -2.275 0.015 ----- 1.558 1.306 0.723 RESID 94 (L): 1.596 -0.138 ----- 1.618 2.349 0.649 RESID 95 (S): 4.416 0.150 ----- 1.393 0.026 0.653 RESID 96 (S): 1.151 0.325 ----- -1.504 0.459 -0.619 RESID 97 (S): -5.072 0.583 ----- -0.935 1.831 -0.391 RESID 98 (S): 1.557 0.295 ----- -1.403 -0.127 0.227 RESID 99 (V): 8.114 0.174 ----- 0.996 0.399 0.924 RESID 100 (G): 2.378 ----- ----- -0.556 ----- -0.477 RESID 101 (Q): 0.629 -0.220 ----- -0.032 -1.309 -0.069 RESID 102 (V): 3.193 -1.009 ----- 1.561 -0.979 -0.374 RESID 103 (D): 2.081 -0.071 ----- -1.225 -1.619 0.207 RESID 104 (F): 1.513 -0.110 ----- 2.354 -0.945 -0.378 RESID 105 (S): 0.875 0.332 ----- 0.660 1.461 0.423 RESID 106 (S): -0.766 0.348 ----- -1.654 -0.145 -0.340 RESID 107 (V): -4.013 -0.600 ----- -1.472 0.606 -0.072 RESID 108 (G): 2.250 ----- ----- -0.428 ----- 0.273 RESID 109 (S): 0.101 0.110 ----- 0.380 -0.239 0.588 RESID 110 (S): 4.787 0.121 ----- 1.582 -1.096 -0.518 RESID 111 (A): 0.913 0.164 ----- 0.061 0.199 -0.549 RESID 112 (A): -2.584 0.043 ----- 0.182 -0.269 0.431 RESID 113 (A): -0.759 0.144 ----- -0.162 -0.783 -0.578 RESID 114 (V): 6.190 -0.493 ----- 2.651 0.770 0.304 RESID 115 (G): 0.157 ----- ----- 0.784 ----- 0.946 RESID 116 (Q): -0.550 -0.192 ----- 0.777 -0.130 0.845 RESID 117 (S): -0.794 0.033 ----- 1.255 0.141 -0.208 RESID 118 (M): -3.329 0.352 ----- -3.663 0.712 -0.223 RESID 119 (Q): -1.520 -0.298 ----- 0.049 -0.295 -0.064 RESID 120 (V): 1.425 -0.026 ----- 0.159 -0.360 -0.470 RESID 121 (V): -4.400 0.291 ----- -1.508 -0.656 -0.345 RESID 122 (M): 1.277 -0.180 ----- 1.294 -0.335 -0.188 DATA CS_STAT_INFO N RMS: 2.582 ppm Count: 103 Average Difference: -0.325 +/- 2.574 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 113 Average Difference: 0.069 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 105 Average Difference: -0.511 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 0.964 ppm Count: 94 Average Difference: -0.142 +/- 0.958 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 103 Average Difference: -0.204 +/- 0.491 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 18 (G): N 109.816 109.816 109.671 0.145 RESID 18 (G): CA 47.611 47.611 47.499 0.112 RESID 18 (G): H 8.463 8.463 8.420 0.043 RESID 19 (T): N 116.547 116.547 116.092 0.455 RESID 19 (T): HA 4.064 4.064 4.110 -0.046 RESID 19 (T): CA 65.908 65.908 65.801 0.107 RESID 19 (T): CB 68.470 68.470 68.509 -0.039 RESID 19 (T): H 8.029 8.029 8.170 -0.141 RESID 20 (T): N 120.442 120.442 118.020 2.422 RESID 20 (T): HA 4.046 4.046 4.411 -0.365 RESID 20 (T): CA 66.353 66.353 66.891 -0.538 RESID 20 (T): CB 68.386 68.386 68.629 -0.243 RESID 20 (T): H 7.786 7.786 7.375 0.411 RESID 21 (V): N 123.898 123.898 122.447 1.451 RESID 21 (V): HA 3.417 3.417 3.841 -0.424 RESID 21 (V): CA 67.272 67.272 65.795 1.477 RESID 21 (V): CB 31.458 31.458 31.615 -0.157 RESID 21 (V): H 8.731 8.731 7.627 1.104 RESID 22 (A): N 125.683 125.683 119.169 6.514 RESID 22 (A): HA 4.046 4.046 4.396 -0.350 RESID 22 (A): CA 55.965 55.965 53.600 2.365 RESID 22 (A): CB 18.174 18.174 18.574 -0.400 RESID 22 (A): H 8.386 8.386 7.835 0.551 RESID 23 (S): N 112.713 112.713 113.674 -0.961 RESID 23 (S): HA 4.190 4.190 4.408 -0.218 RESID 23 (S): CA 61.522 61.522 61.329 0.193 RESID 23 (S): CB 62.983 62.983 64.479 -1.496 RESID 23 (S): H 8.044 8.044 7.413 0.631 RESID 24 (T): N 112.668 112.668 115.455 -2.787 RESID 24 (T): HA 4.471 4.471 4.151 0.320 RESID 24 (T): CA 64.543 64.543 65.808 -1.264 RESID 24 (T): CB 69.333 69.333 68.965 0.368 RESID 24 (T): H 8.269 8.269 7.826 0.443 RESID 25 (T): N 114.255 114.255 115.064 -0.809 RESID 25 (T): HA 3.950 3.950 3.998 -0.048 RESID 25 (T): CA 66.576 66.576 66.512 0.064 RESID 25 (T): CB 68.414 68.414 68.296 0.118 RESID 25 (T): H 8.317 8.317 8.001 0.316 RESID 26 (S): N 118.135 118.135 117.139 0.996 RESID 26 (S): HA 4.321 4.321 4.293 0.028 RESID 26 (S): CA 61.925 61.925 61.032 0.893 RESID 26 (S): CB 62.816 62.816 62.963 -0.147 RESID 26 (S): H 7.622 7.622 8.547 -0.925 RESID 27 (R): N 123.397 123.397 121.154 2.243 RESID 27 (R): HA 4.082 4.082 4.361 -0.279 RESID 27 (R): CA 59.474 59.474 57.678 1.796 RESID 27 (R): CB 29.008 29.008 30.401 -1.393 RESID 27 (R): H 7.822 7.822 7.488 0.334 RESID 28 (L): N 119.406 119.406 121.274 -1.868 RESID 28 (L): HA 3.818 3.818 4.234 -0.416 RESID 28 (L): CA 56.578 56.578 56.664 -0.086 RESID 28 (L): CB 43.378 43.378 42.346 1.032 RESID 28 (L): H 8.098 8.098 7.990 0.108 RESID 29 (S): N 109.586 109.586 111.121 -1.535 RESID 29 (S): HA 4.507 4.507 4.482 0.025 RESID 29 (S): CA 58.611 58.611 59.141 -0.530 RESID 29 (S): CB 64.320 64.320 63.615 0.705 RESID 29 (S): H 7.121 7.121 7.695 -0.574 RESID 30 (T): N 111.114 111.114 114.439 -3.325 RESID 30 (T): HA 4.465 4.465 4.516 -0.051 RESID 30 (T): CA 61.312 61.312 61.289 0.023 RESID 30 (T): CB 73.148 73.148 71.576 1.572 RESID 30 (T): H 7.399 7.399 7.278 0.121 RESID 31 (A): N 125.940 125.940 125.278 0.662 RESID 31 (A): HA 4.118 4.118 3.978 0.140 RESID 31 (A): CA 55.130 55.130 55.130 -0.000 RESID 31 (A): CB 18.230 18.230 18.351 -0.121 RESID 31 (A): H 9.066 9.066 8.797 0.269 RESID 32 (E): N 118.148 118.148 118.750 -0.602 RESID 32 (E): HA 3.986 3.986 3.966 0.020 RESID 32 (E): CA 60.659 60.659 59.661 0.998 RESID 32 (E): CB 28.673 28.673 29.427 -0.754 RESID 32 (E): H 9.041 9.041 7.938 1.103 RESID 33 (A): N 122.626 122.626 121.856 0.770 RESID 33 (A): HA 3.992 3.992 4.275 -0.283 RESID 33 (A): CA 55.548 55.548 54.823 0.725 RESID 33 (A): CB 19.539 19.539 18.186 1.353 RESID 33 (A): H 7.393 7.393 7.561 -0.168 RESID 34 (S): N 113.076 113.076 113.983 -0.907 RESID 34 (S): HA 3.986 3.986 4.007 -0.021 RESID 34 (S): CA 63.230 63.230 61.934 1.296 RESID 34 (S): H 7.924 7.924 7.684 0.240 RESID 35 (S): N 116.040 116.040 117.463 -1.423 RESID 35 (S): HA 4.196 4.196 4.130 0.066 RESID 35 (S): CA 62.009 62.009 61.981 0.028 RESID 35 (S): CB 62.928 62.928 63.059 -0.131 RESID 35 (S): H 7.862 7.862 7.845 0.017 RESID 36 (R): N 122.686 122.686 121.462 1.224 RESID 36 (R): HA 3.974 3.974 3.951 0.023 RESID 36 (R): CA 60.923 60.923 59.754 1.169 RESID 36 (R): CB 31.152 31.152 30.238 0.915 RESID 36 (R): H 7.672 7.672 7.593 0.079 RESID 37 (I): N 120.723 120.723 118.919 1.804 RESID 37 (I): HA 3.507 3.507 3.718 -0.211 RESID 37 (I): CA 65.351 65.351 65.391 -0.040 RESID 37 (I): CB 39.005 39.005 37.843 1.162 RESID 37 (I): H 8.765 8.765 8.329 0.436 RESID 38 (S): N 115.092 115.092 115.990 -0.898 RESID 38 (S): HA 4.046 4.046 3.975 0.071 RESID 38 (S): CA 62.824 62.824 61.879 0.945 RESID 38 (S): H 8.497 8.497 7.864 0.633 RESID 39 (T): N 117.670 117.670 118.108 -0.438 RESID 39 (T): HA 3.830 3.830 4.093 -0.263 RESID 39 (T): CA 66.827 66.827 65.952 0.875 RESID 39 (T): CB 68.609 68.609 68.734 -0.125 RESID 39 (T): H 7.994 7.994 7.686 0.308 RESID 40 (A): N 126.493 126.493 123.359 3.134 RESID 40 (A): HA 3.974 3.974 3.988 -0.014 RESID 40 (A): CA 55.965 55.965 55.075 0.890 RESID 40 (A): CB 18.174 18.174 18.308 -0.134 RESID 40 (A): H 8.582 8.582 8.211 0.371 RESID 41 (A): N 117.430 117.430 120.872 -3.442 RESID 41 (A): HA 3.992 3.992 4.104 -0.112 RESID 41 (A): CA 55.659 55.659 54.662 0.997 RESID 41 (A): CB 18.091 18.091 18.936 -0.845 RESID 41 (A): H 8.569 8.569 8.554 0.015 RESID 42 (S): N 109.526 109.526 112.920 -3.394 RESID 42 (S): HA 3.531 3.531 4.136 -0.605 RESID 42 (S): CA 61.062 61.062 61.595 -0.533 RESID 42 (S): CB 62.510 62.510 63.281 -0.771 RESID 42 (S): H 7.819 7.819 8.480 -0.661 RESID 43 (T): N 117.562 117.562 115.972 1.590 RESID 43 (T): HA 3.920 3.920 4.249 -0.329 RESID 43 (T): CA 66.381 66.381 65.052 1.329 RESID 43 (T): CB 68.692 68.692 69.025 -0.333 RESID 43 (T): H 7.928 7.928 7.579 0.349 RESID 44 (L): N 119.551 119.551 122.631 -3.080 RESID 44 (L): HA 4.010 4.010 4.088 -0.078 RESID 44 (L): CA 57.776 57.776 57.847 -0.071 RESID 44 (L): CB 42.849 42.849 42.553 0.296 RESID 44 (L): H 7.859 7.859 7.719 0.140 RESID 45 (V): N 108.675 108.675 109.718 -1.043 RESID 45 (V): HA 5.052 5.052 4.714 0.338 RESID 45 (V): CA 60.004 60.004 58.991 1.013 RESID 45 (V): CB 32.238 32.238 31.261 0.977 RESID 45 (V): H 7.091 7.091 7.676 -0.585 RESID 46 (S): N 119.647 119.647 117.835 1.812 RESID 46 (S): HA 4.399 4.399 4.183 0.216 RESID 46 (S): CA 60.087 60.087 61.402 -1.315 RESID 46 (S): CB 63.568 63.568 63.064 0.504 RESID 46 (S): H 7.683 7.683 7.479 0.204 RESID 47 (G): N 113.261 113.261 108.021 5.240 RESID 47 (G): CA 45.968 45.968 46.041 -0.073 RESID 47 (G): H 9.021 9.021 8.690 0.331 RESID 48 (G): N 106.767 106.767 104.686 2.081 RESID 48 (G): CA 45.188 45.188 44.762 0.426 RESID 48 (G): H 8.377 8.377 7.987 0.390 RESID 49 (Y): N 115.928 115.928 115.343 0.585 RESID 49 (Y): HA 4.783 4.783 4.638 0.145 RESID 49 (Y): CA 55.492 55.492 54.412 1.080 RESID 49 (Y): CB 40.983 40.983 38.570 2.413 RESID 49 (Y): H 7.172 7.172 7.026 0.146 RESID 50 (L): N 121.178 121.178 124.396 -3.218 RESID 50 (L): HA 4.411 4.411 4.864 -0.453 RESID 50 (L): CA 55.408 55.408 55.278 0.131 RESID 50 (L): CB 41.927 41.927 41.648 0.279 RESID 50 (L): H 8.778 8.778 8.528 0.250 RESID 51 (N): N 127.388 127.388 124.923 2.465 RESID 51 (N): HA 5.112 5.112 5.133 -0.021 RESID 51 (N): CA 50.730 50.730 52.270 -1.540 RESID 51 (N): CB 37.891 37.891 40.215 -2.324 RESID 51 (N): H 8.889 8.889 8.203 0.686 RESID 52 (T): N 116.910 116.910 120.640 -3.730 RESID 52 (T): HA 3.596 3.596 4.142 -0.546 RESID 52 (T): CA 66.088 66.088 64.632 1.456 RESID 52 (T): CB 67.968 67.968 68.696 -0.728 RESID 52 (T): H 8.487 8.487 8.784 -0.297 RESID 53 (A): N 123.549 123.549 121.465 2.084 RESID 53 (A): HA 4.220 4.220 4.333 -0.113 RESID 53 (A): CA 54.072 54.072 53.742 0.330 RESID 53 (A): CB 18.091 18.091 19.108 -1.017 RESID 53 (A): H 8.196 8.196 7.789 0.407 RESID 54 (A): N 117.819 117.819 119.681 -1.862 RESID 54 (A): HA 4.429 4.429 4.595 -0.166 RESID 54 (A): CA 52.345 52.345 52.553 -0.208 RESID 54 (A): CB 19.511 19.511 19.832 -0.321 RESID 54 (A): H 7.453 7.453 7.677 -0.224 RESID 55 (L): N 118.839 118.839 122.267 -3.428 RESID 55 (L): HA 4.076 4.076 4.099 -0.023 RESID 55 (L): CA 60.143 60.143 60.130 0.013 RESID 55 (L): CB 40.147 40.147 39.277 0.870 RESID 55 (L): H 7.542 7.542 7.817 -0.275 RESID 56 (P): HA 4.226 4.226 4.357 -0.131 RESID 56 (P): CA 67.189 67.189 65.548 1.641 RESID 56 (P): CB 30.456 30.456 30.998 -0.542 RESID 57 (S): N 111.792 111.792 115.913 -4.121 RESID 57 (S): HA 4.178 4.178 4.334 -0.156 RESID 57 (S): CA 61.814 61.814 62.029 -0.215 RESID 57 (S): CB 62.900 62.900 63.388 -0.488 RESID 57 (S): H 7.464 7.464 7.781 -0.317 RESID 58 (V): N 123.061 123.061 119.439 3.622 RESID 58 (V): HA 3.800 3.800 3.751 0.049 RESID 58 (V): CA 66.576 66.576 66.278 0.298 RESID 58 (V): CB 32.155 32.155 31.373 0.782 RESID 58 (V): H 7.947 7.947 8.489 -0.541 RESID 59 (I): N 119.546 119.546 120.368 -0.822 RESID 59 (I): HA 3.429 3.429 3.777 -0.348 RESID 59 (I): CA 66.130 66.130 65.159 0.971 RESID 59 (I): CB 37.641 37.641 37.358 0.283 RESID 59 (I): H 8.373 8.373 7.801 0.572 RESID 60 (A): N 120.585 120.585 121.299 -0.714 RESID 60 (A): HA 3.908 3.908 4.018 -0.110 RESID 60 (A): CA 55.826 55.826 54.925 0.901 RESID 60 (A): CB 18.536 18.536 18.149 0.387 RESID 60 (A): H 8.329 8.329 7.634 0.695 RESID 61 (D): N 119.393 119.393 120.087 -0.694 RESID 61 (D): HA 4.525 4.525 4.506 0.019 RESID 61 (D): CA 57.441 57.441 56.659 0.782 RESID 61 (D): CB 40.983 40.983 40.776 0.207 RESID 61 (D): H 8.292 8.292 7.600 0.692 RESID 62 (L): N 120.124 120.124 120.233 -0.109 RESID 62 (L): HA 3.980 3.980 3.887 0.093 RESID 62 (L): CA 58.973 58.973 58.134 0.839 RESID 62 (L): CB 43.238 43.238 41.752 1.486 RESID 62 (L): H 8.480 8.480 7.944 0.536 RESID 63 (F): N 119.683 119.683 117.828 1.855 RESID 63 (F): HA 3.746 3.746 4.147 -0.401 RESID 63 (F): CA 62.343 62.343 61.169 1.174 RESID 63 (F): CB 39.897 39.897 39.217 0.680 RESID 63 (F): H 8.862 8.862 7.985 0.877 RESID 64 (A): N 121.095 121.095 120.684 0.411 RESID 64 (A): HA 4.094 4.094 4.089 0.005 RESID 64 (A): CA 55.146 55.146 54.758 0.388 RESID 64 (A): CB 18.536 18.536 18.560 -0.024 RESID 64 (A): H 7.992 7.992 7.719 0.273 RESID 65 (Q): N 117.555 117.555 118.873 -1.318 RESID 65 (Q): HA 4.040 4.040 3.971 0.069 RESID 65 (Q): CA 59.363 59.363 58.726 0.637 RESID 65 (Q): CB 30.122 30.122 28.775 1.347 RESID 65 (Q): H 8.427 8.427 8.366 0.061 RESID 66 (V): N 121.105 121.105 118.615 2.490 RESID 66 (V): HA 3.261 3.261 3.819 -0.558 RESID 66 (V): CA 67.216 67.216 64.511 2.705 RESID 66 (V): CB 30.846 30.846 31.368 -0.522 RESID 66 (V): H 9.233 9.233 8.187 1.046 RESID 67 (G): N 106.747 106.747 106.755 -0.008 RESID 67 (G): CA 47.360 47.360 46.965 0.395 RESID 67 (G): H 7.921 7.921 7.646 0.275 RESID 68 (A): N 121.263 121.263 121.804 -0.541 RESID 68 (A): HA 4.130 4.130 4.353 -0.223 RESID 68 (A): CA 54.322 54.322 53.879 0.443 RESID 68 (A): CB 18.759 18.759 18.431 0.328 RESID 68 (A): H 7.681 7.681 7.612 0.069 RESID 69 (S): N 110.165 110.165 113.960 -3.795 RESID 69 (S): HA 4.489 4.489 4.401 0.088 RESID 69 (S): CA 59.224 59.224 59.771 -0.547 RESID 69 (S): CB 64.626 64.626 63.874 0.752 RESID 69 (S): H 7.444 7.444 7.594 -0.150 RESID 70 (S): N 116.277 116.277 116.081 0.196 RESID 70 (S): HA 4.944 4.944 4.949 -0.005 RESID 70 (S): CA 55.016 55.016 56.219 -1.203 RESID 70 (S): CB 63.596 63.596 63.750 -0.154 RESID 70 (S): H 7.258 7.258 7.753 -0.495 RESID 71 (P): HA 4.399 4.399 4.611 -0.212 RESID 71 (P): CA 63.847 63.847 63.680 0.167 RESID 71 (P): CB 31.486 31.486 32.259 -0.773 RESID 72 (G): N 110.119 110.119 106.724 3.395 RESID 72 (G): CA 45.968 45.968 44.455 1.513 RESID 72 (G): H 8.754 8.754 8.487 0.267 RESID 73 (V): N 118.846 118.846 120.654 -1.808 RESID 73 (V): HA 4.178 4.178 4.069 0.109 RESID 73 (V): CA 61.702 61.702 62.129 -0.427 RESID 73 (V): CB 32.322 32.322 33.940 -1.618 RESID 73 (V): H 7.162 7.162 7.256 -0.094 RESID 74 (S): N 122.172 122.172 118.035 4.137 RESID 74 (S): HA 4.345 4.345 4.580 -0.235 RESID 74 (S): CA 58.555 58.555 57.750 0.805 RESID 74 (S): CB 65.128 65.128 64.354 0.774 RESID 74 (S): H 8.819 8.819 8.163 0.656 RESID 75 (D): N 121.814 121.814 125.106 -3.292 RESID 75 (D): HA 4.328 4.328 4.398 -0.070 RESID 75 (D): CA 57.623 57.623 58.130 -0.507 RESID 75 (D): CB 40.481 40.481 40.865 -0.384 RESID 75 (D): H 8.863 8.863 9.129 -0.266 RESID 76 (S): N 113.630 113.630 114.287 -0.657 RESID 76 (S): HA 4.046 4.046 4.239 -0.193 RESID 76 (S): CA 62.426 62.426 61.465 0.961 RESID 76 (S): CB 62.677 62.677 63.160 -0.483 RESID 76 (S): H 8.258 8.258 8.160 0.098 RESID 77 (E): N 122.877 122.877 122.480 0.397 RESID 77 (E): HA 3.746 3.746 4.011 -0.265 RESID 77 (E): CA 60.421 60.421 59.474 0.947 RESID 77 (E): CB 28.089 28.089 29.309 -1.220 RESID 77 (E): H 7.580 7.580 8.449 -0.869 RESID 78 (V): N 119.972 119.972 119.408 0.564 RESID 78 (V): HA 3.273 3.273 3.629 -0.356 RESID 78 (V): CA 67.467 67.467 65.766 1.701 RESID 78 (V): CB 31.041 31.041 31.638 -0.597 RESID 78 (V): H 8.160 8.160 7.931 0.229 RESID 79 (L): N 118.032 118.032 120.519 -2.487 RESID 79 (L): HA 3.998 3.998 4.374 -0.376 RESID 79 (L): CA 58.500 58.500 58.037 0.463 RESID 79 (L): CB 42.180 42.180 41.729 0.451 RESID 79 (L): H 7.972 7.972 7.310 0.662 RESID 80 (I): N 118.839 118.839 117.144 1.695 RESID 80 (I): HA 3.363 3.363 3.753 -0.390 RESID 80 (I): CA 66.771 66.771 63.114 3.657 RESID 80 (I): CB 37.891 37.891 36.176 1.715 RESID 80 (I): H 8.087 8.087 8.113 -0.026 RESID 81 (Q): N 120.371 120.371 119.433 0.938 RESID 81 (Q): HA 3.573 3.573 4.203 -0.630 RESID 81 (Q): CA 59.836 59.836 58.649 1.187 RESID 81 (Q): CB 28.451 28.451 28.240 0.211 RESID 81 (Q): H 8.540 8.540 7.347 1.193 RESID 82 (V): N 117.586 117.586 120.736 -3.150 RESID 82 (V): HA 3.327 3.327 3.804 -0.477 RESID 82 (V): CA 67.105 67.105 65.948 1.157 RESID 82 (V): CB 31.681 31.681 31.681 0.000 RESID 82 (V): H 8.542 8.542 7.554 0.988 RESID 83 (L): N 117.549 117.549 118.245 -0.696 RESID 83 (L): HA 3.980 3.980 4.335 -0.355 RESID 83 (L): CA 58.360 58.360 58.474 -0.114 RESID 83 (L): CB 42.626 42.626 40.732 1.894 RESID 83 (L): H 8.290 8.290 7.684 0.606 RESID 84 (L): N 119.869 119.869 121.382 -1.513 RESID 84 (L): HA 3.914 3.914 3.990 -0.076 RESID 84 (L): CA 58.444 58.444 58.206 0.238 RESID 84 (L): CB 42.793 42.793 40.745 2.048 RESID 84 (L): H 8.842 8.842 7.676 1.166 RESID 85 (E): N 124.649 124.649 118.085 6.564 RESID 85 (E): HA 3.752 3.752 4.057 -0.305 RESID 85 (E): CA 61.591 61.591 59.395 2.196 RESID 85 (E): CB 28.618 28.618 29.665 -1.047 RESID 85 (E): H 8.559 8.559 7.876 0.683 RESID 86 (I): N 122.100 122.100 121.662 0.438 RESID 86 (I): HA 3.741 3.741 3.793 -0.052 RESID 86 (I): CA 65.100 65.100 65.563 -0.463 RESID 86 (I): CB 36.805 36.805 38.189 -1.384 RESID 86 (I): H 8.721 8.721 7.498 1.223 RESID 87 (V): N 121.777 121.777 119.564 2.213 RESID 87 (V): HA 3.333 3.333 3.555 -0.222 RESID 87 (V): CA 68.497 68.497 67.026 1.471 RESID 87 (V): CB 31.486 31.486 31.679 -0.193 RESID 87 (V): H 9.057 9.057 8.374 0.683 RESID 88 (S): N 114.460 114.460 115.661 -1.201 RESID 88 (S): HA 3.992 3.992 4.138 -0.146 RESID 88 (S): CA 63.986 63.986 62.439 1.547 RESID 88 (S): H 8.231 8.231 7.961 0.270 RESID 89 (S): N 119.006 119.006 118.610 0.396 RESID 89 (S): HA 4.058 4.058 4.349 -0.291 RESID 89 (S): CA 63.735 63.735 61.276 2.459 RESID 89 (S): CB 63.735 63.735 63.247 0.488 RESID 89 (S): H 8.345 8.345 7.674 0.671 RESID 90 (L): N 120.763 120.763 121.396 -0.633 RESID 90 (L): HA 4.004 4.004 4.073 -0.069 RESID 90 (L): CA 57.998 57.998 57.947 0.051 RESID 90 (L): CB 43.044 43.044 41.274 1.770 RESID 90 (L): H 8.107 8.107 7.936 0.171 RESID 91 (I): N 119.966 119.966 119.357 0.609 RESID 91 (I): HA 3.693 3.693 3.690 0.003 RESID 91 (I): CA 63.485 63.485 64.221 -0.736 RESID 91 (I): CB 36.388 36.388 36.510 -0.122 RESID 91 (I): H 8.848 8.848 8.597 0.251 RESID 92 (H): N 122.350 122.350 119.533 2.817 RESID 92 (H): HA 4.178 4.178 4.293 -0.115 RESID 92 (H): CA 61.619 61.619 59.207 2.412 RESID 92 (H): CB 31.180 31.180 29.439 1.742 RESID 92 (H): H 8.449 8.449 7.838 0.611 RESID 93 (I): N 116.982 116.982 118.977 -1.995 RESID 93 (I): HA 3.435 3.435 3.300 0.135 RESID 93 (I): CA 65.434 65.434 64.517 0.917 RESID 93 (I): CB 39.479 39.479 37.997 1.482 RESID 93 (I): H 8.027 8.027 7.205 0.822 RESID 94 (L): N 121.958 121.958 119.660 2.298 RESID 94 (L): HA 3.908 3.908 3.849 0.059 RESID 94 (L): CA 58.110 58.110 57.524 0.586 RESID 94 (L): CB 42.737 42.737 41.116 1.621 RESID 94 (L): H 8.731 8.731 7.673 1.058 RESID 95 (S): N 116.100 116.100 112.236 3.864 RESID 95 (S): HA 4.351 4.351 4.209 0.142 RESID 95 (S): CA 62.148 62.148 60.773 1.375 RESID 95 (S): CB 63.485 63.485 63.535 -0.050 RESID 95 (S): H 8.324 8.324 7.817 0.507 RESID 96 (S): N 115.637 115.637 113.960 1.677 RESID 96 (S): HA 4.777 4.777 4.526 0.251 RESID 96 (S): CA 57.414 57.414 58.505 -1.091 RESID 96 (S): CB 64.432 64.432 64.281 0.150 RESID 96 (S): H 7.148 7.148 7.815 -0.667 RESID 97 (S): N 114.673 114.673 119.420 -4.747 RESID 97 (S): HA 5.016 5.016 4.420 0.596 RESID 97 (S): CA 58.555 58.555 59.531 -0.976 RESID 97 (S): CB 65.518 65.518 63.825 1.693 RESID 97 (S): H 7.220 7.220 7.702 -0.482 RESID 98 (S): N 117.029 117.029 116.203 0.826 RESID 98 (S): HA 4.812 4.812 4.614 0.198 RESID 98 (S): CA 56.606 56.606 57.852 -1.246 RESID 98 (S): CB 63.986 63.986 64.381 -0.395 RESID 98 (S): H 8.509 8.509 8.331 0.178 RESID 99 (V): N 129.588 129.588 127.385 2.203 RESID 99 (V): HA 4.028 4.028 3.952 0.076 RESID 99 (V): CA 63.485 63.485 63.291 0.194 RESID 99 (V): CB 32.043 32.043 31.476 0.567 RESID 99 (V): H 8.816 8.816 8.620 0.196 RESID 100 (G): N 117.022 117.022 116.244 0.778 RESID 100 (G): CA 44.575 44.575 44.820 -0.245 RESID 100 (G): H 7.721 7.721 8.276 -0.555 RESID 101 (Q): N 121.790 121.790 121.766 0.024 RESID 101 (Q): HA 4.244 4.244 4.499 -0.255 RESID 101 (Q): CA 55.436 55.436 55.250 0.186 RESID 101 (Q): CB 27.949 27.949 28.823 -0.874 RESID 101 (Q): H 8.307 8.307 8.366 -0.059 RESID 102 (V): N 126.466 126.466 123.113 3.353 RESID 102 (V): HA 3.513 3.513 4.485 -0.972 RESID 102 (V): CA 62.120 62.120 60.835 1.285 RESID 102 (V): CB 32.767 32.767 33.219 -0.452 RESID 102 (V): H 7.934 7.934 8.355 -0.421 RESID 103 (D): N 125.676 125.676 123.530 2.146 RESID 103 (D): HA 4.705 4.705 4.751 -0.046 RESID 103 (D): CA 52.094 52.094 53.267 -1.173 RESID 103 (D): CB 40.426 40.426 42.605 -2.179 RESID 103 (D): H 8.504 8.504 8.388 0.116 RESID 104 (F): N 125.083 125.083 122.920 2.163 RESID 104 (F): HA 4.196 4.196 4.318 -0.122 RESID 104 (F): CA 60.895 60.895 58.433 2.462 RESID 104 (F): CB 38.226 38.226 39.222 -0.996 RESID 104 (F): H 8.586 8.586 8.946 -0.360 RESID 105 (S): N 115.340 115.340 114.202 1.138 RESID 105 (S): HA 4.483 4.483 4.264 0.219 RESID 105 (S): CA 60.616 60.616 59.292 1.324 RESID 105 (S): CB 63.958 63.958 62.252 1.706 RESID 105 (S): H 8.697 8.697 8.333 0.364 RESID 106 (S): N 114.940 114.940 115.129 -0.189 RESID 106 (S): HA 4.869 4.869 4.657 0.212 RESID 106 (S): CA 57.298 57.298 58.148 -0.850 RESID 106 (S): CB 63.540 63.540 63.894 -0.354 RESID 106 (S): H 7.251 7.251 7.510 -0.259 RESID 107 (V): N 115.164 115.164 120.595 -5.431 RESID 107 (V): HA 3.154 3.154 3.828 -0.674 RESID 107 (V): CA 63.513 63.513 64.474 -0.961 RESID 107 (V): CB 31.681 31.681 30.370 1.311 RESID 107 (V): H 7.046 7.046 7.188 -0.142 RESID 108 (G): N 109.873 109.873 107.971 1.902 RESID 108 (G): CA 46.942 46.942 47.359 -0.417 RESID 108 (G): H 8.902 8.902 8.622 0.280 RESID 109 (S): N 117.265 117.265 117.197 0.068 RESID 109 (S): HA 4.381 4.381 4.296 0.085 RESID 109 (S): CA 61.591 61.591 61.100 0.491 RESID 109 (S): CB 62.677 62.677 62.932 -0.255 RESID 109 (S): H 8.272 8.272 7.710 0.562 RESID 110 (S): N 122.459 122.459 118.011 4.448 RESID 110 (S): HA 4.345 4.345 4.225 0.120 RESID 110 (S): CA 62.983 62.983 61.590 1.393 RESID 110 (S): CB 62.148 62.148 62.959 -0.811 RESID 110 (S): H 7.388 7.388 7.855 -0.467 RESID 111 (A): N 124.155 124.155 122.767 1.388 RESID 111 (A): HA 4.309 4.309 4.165 0.144 RESID 111 (A): CA 54.657 54.657 54.553 0.104 RESID 111 (A): CB 18.397 18.397 18.113 0.284 RESID 111 (A): H 7.955 7.955 8.382 -0.427 RESID 112 (A): N 118.477 118.477 121.060 -2.583 RESID 112 (A): HA 4.100 4.100 4.057 0.043 RESID 112 (A): CA 54.879 54.879 54.694 0.185 RESID 112 (A): CB 18.091 18.091 18.353 -0.262 RESID 112 (A): H 8.086 8.086 7.667 0.419 RESID 113 (A): N 120.688 120.688 121.328 -0.640 RESID 113 (A): HA 4.178 4.178 3.964 0.214 RESID 113 (A): CA 55.130 55.130 55.252 -0.122 RESID 113 (A): CB 17.562 17.562 18.696 -1.134 RESID 113 (A): H 7.465 7.465 7.887 -0.422 RESID 114 (V): N 121.278 121.278 115.957 5.321 RESID 114 (V): HA 3.339 3.339 3.888 -0.549 RESID 114 (V): CA 67.690 67.690 63.869 3.821 RESID 114 (V): CB 31.208 31.208 30.452 0.756 RESID 114 (V): H 7.985 7.985 7.607 0.378 RESID 115 (G): N 107.544 107.544 106.745 0.799 RESID 115 (G): CA 47.722 47.722 46.998 0.724 RESID 115 (G): H 8.850 8.850 7.856 0.994 RESID 116 (Q): N 119.287 119.287 119.549 -0.262 RESID 116 (Q): HA 4.070 4.070 4.146 -0.076 RESID 116 (Q): CA 58.667 58.667 58.105 0.562 RESID 116 (Q): CB 28.451 28.451 28.861 -0.410 RESID 116 (Q): H 8.502 8.502 7.671 0.831 RESID 117 (S): N 116.633 116.633 117.761 -1.128 RESID 117 (S): HA 4.129 4.129 4.145 -0.016 RESID 117 (S): CA 63.107 63.107 61.786 1.321 RESID 117 (S): CB 63.206 63.206 62.808 0.398 RESID 117 (S): H 7.851 7.851 8.030 -0.179 RESID 118 (M): N 115.943 115.943 119.466 -3.523 RESID 118 (M): HA 4.363 4.363 4.194 0.169 RESID 118 (M): CA 55.102 55.102 57.028 -1.926 RESID 118 (M): CB 32.322 32.322 30.868 1.454 RESID 118 (M): H 7.536 7.536 7.836 -0.300 RESID 119 (Q): N 115.309 115.309 116.367 -1.058 RESID 119 (Q): HA 3.824 3.824 4.157 -0.333 RESID 119 (Q): CA 58.082 58.082 57.739 0.343 RESID 119 (Q): CB 27.894 27.894 28.433 -0.539 RESID 119 (Q): H 7.535 7.535 7.622 -0.087 RESID 120 (V): N 114.558 114.558 115.317 -0.759 RESID 120 (V): HA 4.004 4.004 4.019 -0.015 RESID 120 (V): CA 64.348 64.348 64.315 0.033 RESID 120 (V): CB 31.820 31.820 31.505 0.315 RESID 120 (V): H 7.434 7.434 8.015 -0.581 RESID 121 (V): N 114.479 114.479 117.947 -3.468 RESID 121 (V): HA 3.920 3.920 3.688 0.232 RESID 121 (V): CA 62.761 62.761 65.002 -2.241 RESID 121 (V): CB 31.208 31.208 31.741 -0.533 RESID 121 (V): H 7.097 7.097 6.956 0.141 RESID 122 (M): N 117.852 117.852 115.629 2.223 RESID 122 (M): HA 4.333 4.333 4.424 -0.091 RESID 122 (M): CA 55.687 55.687 56.229 -0.542 RESID 122 (M): CB 32.405 32.405 33.768 -1.363 RESID 122 (M): H 7.422 7.422 7.657 -0.235 N HA C CA CB H RESID 19 (T): 0.455 -0.046 ----- 0.107 -0.039 -0.141 RESID 20 (T): 2.422 -0.365 ----- -0.538 -0.243 0.411 RESID 21 (V): 1.451 -0.424 ----- 1.477 -0.157 1.104 RESID 22 (A): 6.514 -0.350 ----- 2.365 -0.400 0.551 RESID 23 (S): -0.961 -0.218 ----- 0.193 -1.496 0.631 RESID 24 (T): -2.787 0.320 ----- -1.264 0.368 0.443 RESID 25 (T): -0.809 -0.048 ----- 0.064 0.118 0.316 RESID 26 (S): 0.996 0.028 ----- 0.893 -0.147 -0.925 RESID 27 (R): 2.243 -0.279 ----- 1.796 -1.393 0.334 RESID 28 (L): -1.868 -0.416 ----- -0.086 1.032 0.108 RESID 29 (S): -1.535 0.025 ----- -0.530 0.705 -0.574 RESID 30 (T): -3.325 -0.051 ----- 0.023 1.572 0.121 RESID 31 (A): 0.662 0.140 ----- -0.000 -0.121 0.269 RESID 32 (E): -0.602 0.020 ----- 0.998 -0.754 1.103 RESID 33 (A): 0.770 -0.283 ----- 0.725 1.353 -0.168 RESID 34 (S): -0.907 -0.021 ----- 1.296 ----- 0.240 RESID 35 (S): -1.423 0.066 ----- 0.028 -0.131 0.017 RESID 36 (R): 1.224 0.023 ----- 1.169 0.915 0.079 RESID 37 (I): 1.804 -0.211 ----- -0.040 1.162 0.436 RESID 38 (S): -0.898 0.071 ----- 0.945 ----- 0.633 RESID 39 (T): -0.438 -0.263 ----- 0.875 -0.125 0.308 RESID 40 (A): 3.134 -0.014 ----- 0.890 -0.134 0.371 RESID 41 (A): -3.442 -0.112 ----- 0.997 -0.845 0.015 RESID 42 (S): -3.394 -0.605 ----- -0.533 -0.771 -0.661 RESID 43 (T): 1.590 -0.329 ----- 1.329 -0.333 0.349 RESID 44 (L): -3.080 -0.078 ----- -0.071 0.296 0.140 RESID 45 (V): -1.043 0.338 ----- 1.013 0.977 -0.585 RESID 46 (S): 1.812 0.216 ----- -1.315 0.504 0.204 RESID 47 (G): 5.240 ----- ----- -0.073 ----- 0.331 RESID 48 (G): 2.081 ----- ----- 0.426 ----- 0.390 RESID 49 (Y): 0.585 0.145 ----- 1.080 2.413 0.146 RESID 50 (L): -3.218 -0.453 ----- 0.131 0.279 0.250 RESID 51 (N): 2.465 -0.021 ----- -1.540 -2.324 0.686 RESID 52 (T): -3.730 -0.546 ----- 1.456 -0.728 -0.297 RESID 53 (A): 2.084 -0.113 ----- 0.330 -1.017 0.407 RESID 54 (A): -1.862 -0.166 ----- -0.208 -0.321 -0.224 RESID 55 (L): -3.428 -0.023 ----- 0.013 0.870 -0.275 RESID 56 (P): ----- -0.131 ----- 1.641 -0.542 ----- RESID 57 (S): -4.121 -0.156 ----- -0.215 -0.488 -0.317 RESID 58 (V): 3.622 0.049 ----- 0.298 0.782 -0.541 RESID 59 (I): -0.822 -0.348 ----- 0.971 0.283 0.572 RESID 60 (A): -0.714 -0.110 ----- 0.901 0.387 0.695 RESID 61 (D): -0.694 0.019 ----- 0.782 0.207 0.692 RESID 62 (L): -0.109 0.093 ----- 0.839 1.486 0.536 RESID 63 (F): 1.855 -0.401 ----- 1.174 0.680 0.877 RESID 64 (A): 0.411 0.005 ----- 0.388 -0.024 0.273 RESID 65 (Q): -1.318 0.069 ----- 0.637 1.347 0.061 RESID 66 (V): 2.490 -0.558 ----- 2.705 -0.522 1.046 RESID 67 (G): -0.008 ----- ----- 0.395 ----- 0.275 RESID 68 (A): -0.541 -0.223 ----- 0.443 0.328 0.069 RESID 69 (S): -3.795 0.088 ----- -0.547 0.752 -0.150 RESID 70 (S): 0.196 -0.005 ----- -1.203 -0.154 -0.495 RESID 71 (P): ----- -0.212 ----- 0.167 -0.773 ----- RESID 72 (G): 3.395 ----- ----- 1.513 ----- 0.267 RESID 73 (V): -1.808 0.109 ----- -0.427 -1.618 -0.094 RESID 74 (S): 4.137 -0.235 ----- 0.805 0.774 0.656 RESID 75 (D): -3.292 -0.070 ----- -0.507 -0.384 -0.266 RESID 76 (S): -0.657 -0.193 ----- 0.961 -0.483 0.098 RESID 77 (E): 0.397 -0.265 ----- 0.947 -1.220 -0.869 RESID 78 (V): 0.564 -0.356 ----- 1.701 -0.597 0.229 RESID 79 (L): -2.487 -0.376 ----- 0.463 0.451 0.662 RESID 80 (I): 1.695 -0.390 ----- 3.657 1.715 -0.026 RESID 81 (Q): 0.938 -0.630 ----- 1.187 0.211 1.193 RESID 82 (V): -3.150 -0.477 ----- 1.157 0.000 0.988 RESID 83 (L): -0.696 -0.355 ----- -0.114 1.894 0.606 RESID 84 (L): -1.513 -0.076 ----- 0.238 2.048 1.166 RESID 85 (E): 6.564 -0.305 ----- 2.196 -1.047 0.683 RESID 86 (I): 0.438 -0.052 ----- -0.463 -1.384 1.223 RESID 87 (V): 2.213 -0.222 ----- 1.471 -0.193 0.683 RESID 88 (S): -1.201 -0.146 ----- 1.547 ----- 0.270 RESID 89 (S): 0.396 -0.291 ----- 2.459 0.488 0.671 RESID 90 (L): -0.633 -0.069 ----- 0.051 1.770 0.171 RESID 91 (I): 0.609 0.003 ----- -0.736 -0.122 0.251 RESID 92 (H): 2.817 -0.115 ----- 2.412 1.742 0.611 RESID 93 (I): -1.995 0.135 ----- 0.917 1.482 0.822 RESID 94 (L): 2.298 0.059 ----- 0.586 1.621 1.058 RESID 95 (S): 3.864 0.142 ----- 1.375 -0.050 0.507 RESID 96 (S): 1.677 0.251 ----- -1.091 0.150 -0.667 RESID 97 (S): -4.747 0.596 ----- -0.976 1.693 -0.482 RESID 98 (S): 0.826 0.198 ----- -1.246 -0.395 0.178 RESID 99 (V): 2.203 0.076 ----- 0.194 0.567 0.196 RESID 100 (G): 0.778 ----- ----- -0.245 ----- -0.555 RESID 101 (Q): 0.024 -0.255 ----- 0.186 -0.874 -0.059 RESID 102 (V): 3.353 -0.972 ----- 1.285 -0.452 -0.421 RESID 103 (D): 2.146 -0.046 ----- -1.173 -2.179 0.116 RESID 104 (F): 2.163 -0.122 ----- 2.462 -0.996 -0.360 RESID 105 (S): 1.138 0.219 ----- 1.324 1.706 0.364 RESID 106 (S): -0.189 0.212 ----- -0.850 -0.354 -0.259 RESID 107 (V): -5.431 -0.674 ----- -0.961 1.311 -0.142 RESID 108 (G): 1.902 ----- ----- -0.417 ----- 0.280 RESID 109 (S): 0.068 0.085 ----- 0.491 -0.255 0.562 RESID 110 (S): 4.448 0.120 ----- 1.393 -0.811 -0.467 RESID 111 (A): 1.388 0.144 ----- 0.104 0.284 -0.427 RESID 112 (A): -2.583 0.043 ----- 0.185 -0.262 0.419 RESID 113 (A): -0.640 0.214 ----- -0.122 -1.134 -0.422 RESID 114 (V): 5.321 -0.549 ----- 3.821 0.756 0.378 RESID 115 (G): 0.799 ----- ----- 0.724 ----- 0.994 RESID 116 (Q): -0.262 -0.076 ----- 0.562 -0.410 0.831 RESID 117 (S): -1.128 -0.016 ----- 1.321 0.398 -0.179 RESID 118 (M): -3.523 0.169 ----- -1.926 1.454 -0.300 RESID 119 (Q): -1.058 -0.333 ----- 0.343 -0.539 -0.087 RESID 120 (V): -0.759 -0.015 ----- 0.033 0.315 -0.581 RESID 121 (V): -3.468 0.232 ----- -2.241 -0.533 0.141 RESID 122 (M): 2.223 -0.091 ----- -0.542 -1.363 -0.235 DATA CS_STAT_INFO N RMS: 2.430 ppm Count: 103 Average Difference: -0.145 +/- 2.437 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 113 Average Difference: 0.066 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 105 Average Difference: -0.476 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 0.981 ppm Count: 94 Average Difference: -0.106 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 103 Average Difference: -0.200 +/- 0.493 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 18 (G): N 109.816 109.816 110.381 -0.565 RESID 18 (G): CA 47.611 47.611 48.075 -0.464 RESID 18 (G): H 8.463 8.463 8.568 -0.105 RESID 19 (T): N 116.547 116.547 115.328 1.219 RESID 19 (T): HA 4.064 4.064 4.229 -0.165 RESID 19 (T): CA 65.908 65.908 65.464 0.444 RESID 19 (T): CB 68.470 68.470 68.817 -0.347 RESID 19 (T): H 8.029 8.029 7.972 0.057 RESID 20 (T): N 120.442 120.442 117.602 2.840 RESID 20 (T): HA 4.046 4.046 3.991 0.055 RESID 20 (T): CA 66.353 66.353 66.600 -0.247 RESID 20 (T): CB 68.386 68.386 68.700 -0.314 RESID 20 (T): H 7.786 7.786 7.735 0.051 RESID 21 (V): N 123.898 123.898 121.879 2.019 RESID 21 (V): HA 3.417 3.417 3.750 -0.333 RESID 21 (V): CA 67.272 67.272 66.191 1.081 RESID 21 (V): CB 31.458 31.458 31.924 -0.466 RESID 21 (V): H 8.731 8.731 8.476 0.255 RESID 22 (A): N 125.683 125.683 118.875 6.808 RESID 22 (A): HA 4.046 4.046 4.333 -0.287 RESID 22 (A): CA 55.965 55.965 53.548 2.417 RESID 22 (A): CB 18.174 18.174 18.456 -0.282 RESID 22 (A): H 8.386 8.386 7.594 0.792 RESID 23 (S): N 112.713 112.713 113.576 -0.863 RESID 23 (S): HA 4.190 4.190 4.389 -0.199 RESID 23 (S): CA 61.522 61.522 60.482 1.040 RESID 23 (S): CB 62.983 62.983 63.496 -0.513 RESID 23 (S): H 8.044 8.044 7.777 0.267 RESID 24 (T): N 112.668 112.668 115.692 -3.024 RESID 24 (T): HA 4.471 4.471 4.219 0.252 RESID 24 (T): CA 64.543 64.543 65.273 -0.730 RESID 24 (T): CB 69.333 69.333 68.516 0.817 RESID 24 (T): H 8.269 8.269 8.088 0.181 RESID 25 (T): N 114.255 114.255 114.013 0.242 RESID 25 (T): HA 3.950 3.950 4.122 -0.172 RESID 25 (T): CA 66.576 66.576 65.729 0.847 RESID 25 (T): CB 68.414 68.414 68.637 -0.223 RESID 25 (T): H 8.317 8.317 7.781 0.536 RESID 26 (S): N 118.135 118.135 117.316 0.819 RESID 26 (S): HA 4.321 4.321 4.307 0.014 RESID 26 (S): CA 61.925 61.925 61.185 0.740 RESID 26 (S): CB 62.816 62.816 63.051 -0.235 RESID 26 (S): H 7.622 7.622 8.201 -0.579 RESID 27 (R): N 123.397 123.397 119.751 3.646 RESID 27 (R): HA 4.082 4.082 4.332 -0.250 RESID 27 (R): CA 59.474 59.474 57.745 1.729 RESID 27 (R): CB 29.008 29.008 29.936 -0.928 RESID 27 (R): H 7.822 7.822 7.589 0.233 RESID 28 (L): N 119.406 119.406 119.701 -0.295 RESID 28 (L): HA 3.818 3.818 4.236 -0.418 RESID 28 (L): CA 56.578 56.578 56.810 -0.232 RESID 28 (L): CB 43.378 43.378 42.000 1.378 RESID 28 (L): H 8.098 8.098 7.401 0.697 RESID 29 (S): N 109.586 109.586 112.354 -2.768 RESID 29 (S): HA 4.507 4.507 4.453 0.054 RESID 29 (S): CA 58.611 58.611 58.995 -0.384 RESID 29 (S): CB 64.320 64.320 63.475 0.845 RESID 29 (S): H 7.121 7.121 7.719 -0.598 RESID 30 (T): N 111.114 111.114 114.699 -3.585 RESID 30 (T): HA 4.465 4.465 4.488 -0.023 RESID 30 (T): CA 61.312 61.312 61.008 0.304 RESID 30 (T): CB 73.148 73.148 71.359 1.789 RESID 30 (T): H 7.399 7.399 7.259 0.140 RESID 31 (A): N 125.940 125.940 125.616 0.324 RESID 31 (A): HA 4.118 4.118 3.988 0.130 RESID 31 (A): CA 55.130 55.130 55.101 0.029 RESID 31 (A): CB 18.230 18.230 18.315 -0.085 RESID 31 (A): H 9.066 9.066 8.776 0.290 RESID 32 (E): N 118.148 118.148 118.703 -0.555 RESID 32 (E): HA 3.986 3.986 3.967 0.019 RESID 32 (E): CA 60.659 60.659 59.656 1.003 RESID 32 (E): CB 28.673 28.673 29.409 -0.736 RESID 32 (E): H 9.041 9.041 7.993 1.048 RESID 33 (A): N 122.626 122.626 122.116 0.510 RESID 33 (A): HA 3.992 3.992 4.236 -0.244 RESID 33 (A): CA 55.548 55.548 54.836 0.712 RESID 33 (A): CB 19.539 19.539 18.304 1.235 RESID 33 (A): H 7.393 7.393 7.551 -0.158 RESID 34 (S): N 113.076 113.076 114.434 -1.358 RESID 34 (S): HA 3.986 3.986 3.953 0.033 RESID 34 (S): CA 63.230 63.230 62.002 1.228 RESID 34 (S): H 7.924 7.924 7.615 0.309 RESID 35 (S): N 116.040 116.040 116.958 -0.918 RESID 35 (S): HA 4.196 4.196 4.097 0.099 RESID 35 (S): CA 62.009 62.009 61.713 0.296 RESID 35 (S): CB 62.928 62.928 63.036 -0.108 RESID 35 (S): H 7.862 7.862 7.819 0.043 RESID 36 (R): N 122.686 122.686 121.173 1.513 RESID 36 (R): HA 3.974 3.974 3.971 0.003 RESID 36 (R): CA 60.923 60.923 59.661 1.262 RESID 36 (R): CB 31.152 31.152 30.121 1.031 RESID 36 (R): H 7.672 7.672 7.654 0.018 RESID 37 (I): N 120.723 120.723 118.885 1.838 RESID 37 (I): HA 3.507 3.507 3.718 -0.211 RESID 37 (I): CA 65.351 65.351 65.387 -0.036 RESID 37 (I): CB 39.005 39.005 37.843 1.162 RESID 37 (I): H 8.765 8.765 8.266 0.499 RESID 38 (S): N 115.092 115.092 115.777 -0.685 RESID 38 (S): HA 4.046 4.046 3.927 0.119 RESID 38 (S): CA 62.824 62.824 61.966 0.858 RESID 38 (S): H 8.497 8.497 7.816 0.681 RESID 39 (T): N 117.670 117.670 118.033 -0.363 RESID 39 (T): HA 3.830 3.830 4.075 -0.245 RESID 39 (T): CA 66.827 66.827 65.962 0.865 RESID 39 (T): CB 68.609 68.609 68.705 -0.096 RESID 39 (T): H 7.994 7.994 7.676 0.318 RESID 40 (A): N 126.493 126.493 123.182 3.311 RESID 40 (A): HA 3.974 3.974 4.004 -0.030 RESID 40 (A): CA 55.965 55.965 54.990 0.975 RESID 40 (A): CB 18.174 18.174 18.292 -0.118 RESID 40 (A): H 8.582 8.582 7.994 0.588 RESID 41 (A): N 117.430 117.430 121.075 -3.645 RESID 41 (A): HA 3.992 3.992 4.099 -0.107 RESID 41 (A): CA 55.659 55.659 54.767 0.892 RESID 41 (A): CB 18.091 18.091 18.813 -0.722 RESID 41 (A): H 8.569 8.569 8.483 0.086 RESID 42 (S): N 109.526 109.526 113.436 -3.910 RESID 42 (S): HA 3.531 3.531 4.216 -0.685 RESID 42 (S): CA 61.062 61.062 61.944 -0.882 RESID 42 (S): CB 62.510 62.510 63.087 -0.577 RESID 42 (S): H 7.819 7.819 8.450 -0.631 RESID 43 (T): N 117.562 117.562 116.111 1.451 RESID 43 (T): HA 3.920 3.920 4.265 -0.345 RESID 43 (T): CA 66.381 66.381 64.218 2.163 RESID 43 (T): CB 68.692 68.692 68.780 -0.088 RESID 43 (T): H 7.928 7.928 7.583 0.345 RESID 44 (L): N 119.551 119.551 122.696 -3.145 RESID 44 (L): HA 4.010 4.010 4.084 -0.074 RESID 44 (L): CA 57.776 57.776 58.038 -0.262 RESID 44 (L): CB 42.849 42.849 42.439 0.410 RESID 44 (L): H 7.859 7.859 7.726 0.133 RESID 45 (V): N 108.675 108.675 109.814 -1.139 RESID 45 (V): HA 5.052 5.052 4.685 0.367 RESID 45 (V): CA 60.004 60.004 59.156 0.848 RESID 45 (V): CB 32.238 32.238 31.556 0.682 RESID 45 (V): H 7.091 7.091 7.662 -0.571 RESID 46 (S): N 119.647 119.647 118.310 1.337 RESID 46 (S): HA 4.399 4.399 4.172 0.227 RESID 46 (S): CA 60.087 60.087 61.710 -1.623 RESID 46 (S): CB 63.568 63.568 62.952 0.616 RESID 46 (S): H 7.683 7.683 7.587 0.096 RESID 47 (G): N 113.261 113.261 108.031 5.230 RESID 47 (G): CA 45.968 45.968 46.164 -0.196 RESID 47 (G): H 9.021 9.021 8.664 0.357 RESID 48 (G): N 106.767 106.767 104.606 2.161 RESID 48 (G): CA 45.188 45.188 44.755 0.432 RESID 48 (G): H 8.377 8.377 7.976 0.401 RESID 49 (Y): N 115.928 115.928 115.344 0.584 RESID 49 (Y): HA 4.783 4.783 4.819 -0.036 RESID 49 (Y): CA 55.492 55.492 54.575 0.917 RESID 49 (Y): CB 40.983 40.983 38.514 2.469 RESID 49 (Y): H 7.172 7.172 7.119 0.053 RESID 50 (L): N 121.178 121.178 124.233 -3.055 RESID 50 (L): HA 4.411 4.411 4.811 -0.400 RESID 50 (L): CA 55.408 55.408 55.279 0.129 RESID 50 (L): CB 41.927 41.927 41.778 0.149 RESID 50 (L): H 8.778 8.778 8.543 0.235 RESID 51 (N): N 127.388 127.388 124.959 2.429 RESID 51 (N): HA 5.112 5.112 5.136 -0.024 RESID 51 (N): CA 50.730 50.730 52.297 -1.567 RESID 51 (N): CB 37.891 37.891 40.050 -2.159 RESID 51 (N): H 8.889 8.889 8.241 0.648 RESID 52 (T): N 116.910 116.910 120.689 -3.779 RESID 52 (T): HA 3.596 3.596 4.064 -0.468 RESID 52 (T): CA 66.088 66.088 64.385 1.703 RESID 52 (T): CB 67.968 67.968 68.812 -0.844 RESID 52 (T): H 8.487 8.487 8.781 -0.294 RESID 53 (A): N 123.549 123.549 122.432 1.117 RESID 53 (A): HA 4.220 4.220 4.283 -0.063 RESID 53 (A): CA 54.072 54.072 53.630 0.442 RESID 53 (A): CB 18.091 18.091 18.832 -0.741 RESID 53 (A): H 8.196 8.196 7.931 0.265 RESID 54 (A): N 117.819 117.819 118.931 -1.112 RESID 54 (A): HA 4.429 4.429 4.503 -0.074 RESID 54 (A): CA 52.345 52.345 52.511 -0.166 RESID 54 (A): CB 19.511 19.511 20.095 -0.584 RESID 54 (A): H 7.453 7.453 7.591 -0.138 RESID 55 (L): N 118.839 118.839 122.226 -3.387 RESID 55 (L): HA 4.076 4.076 4.099 -0.023 RESID 55 (L): CA 60.143 60.143 60.139 0.004 RESID 55 (L): CB 40.147 40.147 39.275 0.872 RESID 55 (L): H 7.542 7.542 7.796 -0.254 RESID 56 (P): HA 4.226 4.226 4.334 -0.108 RESID 56 (P): CA 67.189 67.189 65.460 1.729 RESID 56 (P): CB 30.456 30.456 31.009 -0.552 RESID 57 (S): N 111.792 111.792 115.850 -4.058 RESID 57 (S): HA 4.178 4.178 4.314 -0.136 RESID 57 (S): CA 61.814 61.814 61.697 0.117 RESID 57 (S): CB 62.900 62.900 63.343 -0.443 RESID 57 (S): H 7.464 7.464 7.744 -0.280 RESID 58 (V): N 123.061 123.061 120.023 3.038 RESID 58 (V): HA 3.800 3.800 3.739 0.061 RESID 58 (V): CA 66.576 66.576 66.497 0.079 RESID 58 (V): CB 32.155 32.155 31.482 0.673 RESID 58 (V): H 7.947 7.947 8.565 -0.618 RESID 59 (I): N 119.546 119.546 120.083 -0.537 RESID 59 (I): HA 3.429 3.429 3.741 -0.312 RESID 59 (I): CA 66.130 66.130 65.320 0.809 RESID 59 (I): CB 37.641 37.641 37.452 0.189 RESID 59 (I): H 8.373 8.373 7.660 0.713 RESID 60 (A): N 120.585 120.585 121.451 -0.866 RESID 60 (A): HA 3.908 3.908 4.013 -0.105 RESID 60 (A): CA 55.826 55.826 54.914 0.912 RESID 60 (A): CB 18.536 18.536 18.139 0.397 RESID 60 (A): H 8.329 8.329 7.646 0.683 RESID 61 (D): N 119.393 119.393 120.010 -0.617 RESID 61 (D): HA 4.525 4.525 4.489 0.036 RESID 61 (D): CA 57.441 57.441 56.758 0.683 RESID 61 (D): CB 40.983 40.983 40.777 0.206 RESID 61 (D): H 8.292 8.292 7.579 0.713 RESID 62 (L): N 120.124 120.124 119.643 0.481 RESID 62 (L): HA 3.980 3.980 3.875 0.105 RESID 62 (L): CA 58.973 58.973 58.357 0.616 RESID 62 (L): CB 43.238 43.238 41.737 1.501 RESID 62 (L): H 8.480 8.480 7.748 0.732 RESID 63 (F): N 119.683 119.683 117.749 1.934 RESID 63 (F): HA 3.746 3.746 4.172 -0.426 RESID 63 (F): CA 62.343 62.343 61.073 1.270 RESID 63 (F): CB 39.897 39.897 39.297 0.600 RESID 63 (F): H 8.862 8.862 7.998 0.864 RESID 64 (A): N 121.095 121.095 120.683 0.412 RESID 64 (A): HA 4.094 4.094 4.119 -0.025 RESID 64 (A): CA 55.146 55.146 54.705 0.441 RESID 64 (A): CB 18.536 18.536 18.556 -0.020 RESID 64 (A): H 7.992 7.992 7.715 0.277 RESID 65 (Q): N 117.555 117.555 118.826 -1.271 RESID 65 (Q): HA 4.040 4.040 3.968 0.072 RESID 65 (Q): CA 59.363 59.363 59.169 0.194 RESID 65 (Q): CB 30.122 30.122 29.104 1.018 RESID 65 (Q): H 8.427 8.427 8.353 0.074 RESID 66 (V): N 121.105 121.105 114.182 6.923 RESID 66 (V): HA 3.261 3.261 3.787 -0.526 RESID 66 (V): CA 67.216 67.216 65.535 1.681 RESID 66 (V): CB 30.846 30.846 31.250 -0.404 RESID 66 (V): H 9.233 9.233 8.111 1.122 RESID 67 (G): N 106.747 106.747 107.032 -0.285 RESID 67 (G): CA 47.360 47.360 46.862 0.498 RESID 67 (G): H 7.921 7.921 7.793 0.128 RESID 68 (A): N 121.263 121.263 121.736 -0.473 RESID 68 (A): HA 4.130 4.130 4.332 -0.202 RESID 68 (A): CA 54.322 54.322 54.133 0.189 RESID 68 (A): CB 18.759 18.759 18.466 0.293 RESID 68 (A): H 7.681 7.681 7.599 0.082 RESID 69 (S): N 110.165 110.165 113.337 -3.172 RESID 69 (S): HA 4.489 4.489 4.451 0.038 RESID 69 (S): CA 59.224 59.224 59.716 -0.492 RESID 69 (S): CB 64.626 64.626 63.887 0.739 RESID 69 (S): H 7.444 7.444 7.463 -0.019 RESID 70 (S): N 116.277 116.277 116.679 -0.402 RESID 70 (S): HA 4.944 4.944 4.966 -0.022 RESID 70 (S): CA 55.016 55.016 56.383 -1.367 RESID 70 (S): CB 63.596 63.596 63.516 0.080 RESID 70 (S): H 7.258 7.258 8.155 -0.897 RESID 71 (P): HA 4.399 4.399 4.595 -0.196 RESID 71 (P): CA 63.847 63.847 63.785 0.062 RESID 71 (P): CB 31.486 31.486 32.083 -0.597 RESID 72 (G): N 110.119 110.119 107.046 3.073 RESID 72 (G): CA 45.968 45.968 44.296 1.672 RESID 72 (G): H 8.754 8.754 8.256 0.498 RESID 73 (V): N 118.846 118.846 119.734 -0.888 RESID 73 (V): HA 4.178 4.178 4.101 0.077 RESID 73 (V): CA 61.702 61.702 61.857 -0.155 RESID 73 (V): CB 32.322 32.322 33.236 -0.914 RESID 73 (V): H 7.162 7.162 7.302 -0.140 RESID 74 (S): N 122.172 122.172 117.243 4.929 RESID 74 (S): HA 4.345 4.345 4.658 -0.313 RESID 74 (S): CA 58.555 58.555 57.586 0.969 RESID 74 (S): CB 65.128 65.128 65.537 -0.409 RESID 74 (S): H 8.819 8.819 8.438 0.381 RESID 75 (D): N 121.814 121.814 124.903 -3.089 RESID 75 (D): HA 4.328 4.328 4.422 -0.094 RESID 75 (D): CA 57.623 57.623 57.833 -0.210 RESID 75 (D): CB 40.481 40.481 40.780 -0.299 RESID 75 (D): H 8.863 8.863 9.044 -0.181 RESID 76 (S): N 113.630 113.630 114.883 -1.253 RESID 76 (S): HA 4.046 4.046 4.198 -0.152 RESID 76 (S): CA 62.426 62.426 61.121 1.305 RESID 76 (S): CB 62.677 62.677 62.931 -0.255 RESID 76 (S): H 8.258 8.258 8.191 0.067 RESID 77 (E): N 122.877 122.877 122.981 -0.104 RESID 77 (E): HA 3.746 3.746 4.028 -0.282 RESID 77 (E): CA 60.421 60.421 59.330 1.091 RESID 77 (E): CB 28.089 28.089 29.374 -1.285 RESID 77 (E): H 7.580 7.580 8.495 -0.915 RESID 78 (V): N 119.972 119.972 119.258 0.714 RESID 78 (V): HA 3.273 3.273 3.613 -0.340 RESID 78 (V): CA 67.467 67.467 65.531 1.936 RESID 78 (V): CB 31.041 31.041 31.648 -0.607 RESID 78 (V): H 8.160 8.160 7.983 0.177 RESID 79 (L): N 118.032 118.032 120.655 -2.623 RESID 79 (L): HA 3.998 3.998 4.364 -0.366 RESID 79 (L): CA 58.500 58.500 57.937 0.563 RESID 79 (L): CB 42.180 42.180 41.655 0.525 RESID 79 (L): H 7.972 7.972 7.308 0.664 RESID 80 (I): N 118.839 118.839 117.125 1.714 RESID 80 (I): HA 3.363 3.363 3.744 -0.381 RESID 80 (I): CA 66.771 66.771 63.194 3.576 RESID 80 (I): CB 37.891 37.891 36.200 1.690 RESID 80 (I): H 8.087 8.087 7.995 0.092 RESID 81 (Q): N 120.371 120.371 119.264 1.107 RESID 81 (Q): HA 3.573 3.573 4.135 -0.562 RESID 81 (Q): CA 59.836 59.836 58.623 1.213 RESID 81 (Q): CB 28.451 28.451 28.238 0.212 RESID 81 (Q): H 8.540 8.540 7.325 1.215 RESID 82 (V): N 117.586 117.586 120.592 -3.006 RESID 82 (V): HA 3.327 3.327 3.821 -0.494 RESID 82 (V): CA 67.105 67.105 65.913 1.192 RESID 82 (V): CB 31.681 31.681 31.703 -0.022 RESID 82 (V): H 8.542 8.542 7.575 0.967 RESID 83 (L): N 117.549 117.549 117.967 -0.418 RESID 83 (L): HA 3.980 3.980 4.378 -0.398 RESID 83 (L): CA 58.360 58.360 58.267 0.093 RESID 83 (L): CB 42.626 42.626 40.763 1.863 RESID 83 (L): H 8.290 8.290 7.711 0.579 RESID 84 (L): N 119.869 119.869 121.399 -1.530 RESID 84 (L): HA 3.914 3.914 4.084 -0.170 RESID 84 (L): CA 58.444 58.444 58.112 0.332 RESID 84 (L): CB 42.793 42.793 40.700 2.093 RESID 84 (L): H 8.842 8.842 7.541 1.301 RESID 85 (E): N 124.649 124.649 118.971 5.678 RESID 85 (E): HA 3.752 3.752 4.091 -0.339 RESID 85 (E): CA 61.591 61.591 59.141 2.450 RESID 85 (E): CB 28.618 28.618 29.584 -0.966 RESID 85 (E): H 8.559 8.559 7.854 0.705 RESID 86 (I): N 122.100 122.100 120.951 1.149 RESID 86 (I): HA 3.741 3.741 3.782 -0.041 RESID 86 (I): CA 65.100 65.100 65.361 -0.260 RESID 86 (I): CB 36.805 36.805 38.058 -1.253 RESID 86 (I): H 8.721 8.721 7.612 1.109 RESID 87 (V): N 121.777 121.777 119.459 2.318 RESID 87 (V): HA 3.333 3.333 3.662 -0.329 RESID 87 (V): CA 68.497 68.497 66.005 2.492 RESID 87 (V): CB 31.486 31.486 31.094 0.392 RESID 87 (V): H 9.057 9.057 7.895 1.162 RESID 88 (S): N 114.460 114.460 114.591 -0.131 RESID 88 (S): HA 3.992 3.992 4.183 -0.191 RESID 88 (S): CA 63.986 63.986 61.758 2.228 RESID 88 (S): H 8.231 8.231 7.907 0.324 RESID 89 (S): N 119.006 119.006 118.855 0.151 RESID 89 (S): HA 4.058 4.058 4.298 -0.240 RESID 89 (S): CA 63.735 63.735 61.642 2.094 RESID 89 (S): CB 63.735 63.735 63.268 0.467 RESID 89 (S): H 8.345 8.345 7.692 0.653 RESID 90 (L): N 120.763 120.763 120.923 -0.160 RESID 90 (L): HA 4.004 4.004 4.080 -0.076 RESID 90 (L): CA 57.998 57.998 57.988 0.010 RESID 90 (L): CB 43.044 43.044 41.050 1.994 RESID 90 (L): H 8.107 8.107 7.902 0.205 RESID 91 (I): N 119.966 119.966 119.192 0.774 RESID 91 (I): HA 3.693 3.693 3.716 -0.023 RESID 91 (I): CA 63.485 63.485 64.127 -0.642 RESID 91 (I): CB 36.388 36.388 36.504 -0.116 RESID 91 (I): H 8.848 8.848 8.664 0.184 RESID 92 (H): N 122.350 122.350 119.311 3.039 RESID 92 (H): HA 4.178 4.178 4.349 -0.171 RESID 92 (H): CA 61.619 61.619 59.162 2.457 RESID 92 (H): CB 31.180 31.180 29.509 1.671 RESID 92 (H): H 8.449 8.449 7.692 0.757 RESID 93 (I): N 116.982 116.982 119.203 -2.221 RESID 93 (I): HA 3.435 3.435 3.345 0.090 RESID 93 (I): CA 65.434 65.434 64.556 0.878 RESID 93 (I): CB 39.479 39.479 38.091 1.388 RESID 93 (I): H 8.027 8.027 7.333 0.694 RESID 94 (L): N 121.958 121.958 120.404 1.554 RESID 94 (L): HA 3.908 3.908 4.010 -0.102 RESID 94 (L): CA 58.110 58.110 57.498 0.612 RESID 94 (L): CB 42.737 42.737 41.167 1.570 RESID 94 (L): H 8.731 8.731 7.786 0.945 RESID 95 (S): N 116.100 116.100 114.858 1.242 RESID 95 (S): HA 4.351 4.351 4.194 0.157 RESID 95 (S): CA 62.148 62.148 61.266 0.882 RESID 95 (S): CB 63.485 63.485 62.998 0.487 RESID 95 (S): H 8.324 8.324 8.044 0.280 RESID 96 (S): N 115.637 115.637 114.397 1.240 RESID 96 (S): HA 4.777 4.777 4.497 0.280 RESID 96 (S): CA 57.414 57.414 58.275 -0.861 RESID 96 (S): CB 64.432 64.432 63.818 0.614 RESID 96 (S): H 7.148 7.148 7.658 -0.510 RESID 97 (S): N 114.673 114.673 118.892 -4.219 RESID 97 (S): HA 5.016 5.016 4.361 0.655 RESID 97 (S): CA 58.555 58.555 59.471 -0.916 RESID 97 (S): CB 65.518 65.518 64.152 1.366 RESID 97 (S): H 7.220 7.220 7.828 -0.608 RESID 98 (S): N 117.029 117.029 116.696 0.333 RESID 98 (S): HA 4.812 4.812 4.648 0.164 RESID 98 (S): CA 56.606 56.606 57.727 -1.121 RESID 98 (S): CB 63.986 63.986 64.501 -0.515 RESID 98 (S): H 8.509 8.509 8.432 0.077 RESID 99 (V): N 129.588 129.588 127.079 2.509 RESID 99 (V): HA 4.028 4.028 3.902 0.126 RESID 99 (V): CA 63.485 63.485 62.986 0.499 RESID 99 (V): CB 32.043 32.043 31.024 1.019 RESID 99 (V): H 8.816 8.816 8.603 0.213 RESID 100 (G): N 117.022 117.022 117.435 -0.413 RESID 100 (G): CA 44.575 44.575 45.046 -0.471 RESID 100 (G): H 7.721 7.721 8.260 -0.539 RESID 101 (Q): N 121.790 121.790 119.678 2.112 RESID 101 (Q): HA 4.244 4.244 4.295 -0.051 RESID 101 (Q): CA 55.436 55.436 55.009 0.427 RESID 101 (Q): CB 27.949 27.949 28.759 -0.810 RESID 101 (Q): H 8.307 8.307 8.225 0.082 RESID 102 (V): N 126.466 126.466 122.259 4.207 RESID 102 (V): HA 3.513 3.513 3.865 -0.352 RESID 102 (V): CA 62.120 62.120 63.643 -1.523 RESID 102 (V): CB 32.767 32.767 32.405 0.362 RESID 102 (V): H 7.934 7.934 7.700 0.234 RESID 103 (D): N 125.676 125.676 128.300 -2.624 RESID 103 (D): HA 4.705 4.705 4.785 -0.080 RESID 103 (D): CA 52.094 52.094 53.566 -1.472 RESID 103 (D): CB 40.426 40.426 42.243 -1.817 RESID 103 (D): H 8.504 8.504 8.356 0.148 RESID 104 (F): N 125.083 125.083 123.924 1.159 RESID 104 (F): HA 4.196 4.196 4.346 -0.150 RESID 104 (F): CA 60.895 60.895 59.089 1.806 RESID 104 (F): CB 38.226 38.226 39.462 -1.236 RESID 104 (F): H 8.586 8.586 8.798 -0.212 RESID 105 (S): N 115.340 115.340 112.913 2.427 RESID 105 (S): HA 4.483 4.483 4.186 0.297 RESID 105 (S): CA 60.616 60.616 58.345 2.271 RESID 105 (S): CB 63.958 63.958 62.221 1.737 RESID 105 (S): H 8.697 8.697 8.166 0.531 RESID 106 (S): N 114.940 114.940 115.184 -0.244 RESID 106 (S): HA 4.869 4.869 4.664 0.205 RESID 106 (S): CA 57.298 57.298 57.831 -0.533 RESID 106 (S): CB 63.540 63.540 63.987 -0.447 RESID 106 (S): H 7.251 7.251 7.561 -0.310 RESID 107 (V): N 115.164 115.164 120.340 -5.176 RESID 107 (V): HA 3.154 3.154 3.871 -0.717 RESID 107 (V): CA 63.513 63.513 64.311 -0.798 RESID 107 (V): CB 31.681 31.681 30.388 1.293 RESID 107 (V): H 7.046 7.046 7.182 -0.136 RESID 108 (G): N 109.873 109.873 108.761 1.112 RESID 108 (G): CA 46.942 46.942 47.627 -0.685 RESID 108 (G): H 8.902 8.902 8.701 0.201 RESID 109 (S): N 117.265 117.265 117.257 0.008 RESID 109 (S): HA 4.381 4.381 4.323 0.058 RESID 109 (S): CA 61.591 61.591 61.469 0.122 RESID 109 (S): CB 62.677 62.677 62.954 -0.277 RESID 109 (S): H 8.272 8.272 7.770 0.502 RESID 110 (S): N 122.459 122.459 118.444 4.015 RESID 110 (S): HA 4.345 4.345 4.203 0.142 RESID 110 (S): CA 62.983 62.983 61.730 1.253 RESID 110 (S): CB 62.148 62.148 62.797 -0.649 RESID 110 (S): H 7.388 7.388 7.751 -0.363 RESID 111 (A): N 124.155 124.155 123.168 0.987 RESID 111 (A): HA 4.309 4.309 4.152 0.157 RESID 111 (A): CA 54.657 54.657 54.816 -0.159 RESID 111 (A): CB 18.397 18.397 18.203 0.194 RESID 111 (A): H 7.955 7.955 8.533 -0.578 RESID 112 (A): N 118.477 118.477 120.908 -2.431 RESID 112 (A): HA 4.100 4.100 4.092 0.008 RESID 112 (A): CA 54.879 54.879 54.581 0.298 RESID 112 (A): CB 18.091 18.091 18.433 -0.342 RESID 112 (A): H 8.086 8.086 7.701 0.385 RESID 113 (A): N 120.688 120.688 121.742 -1.054 RESID 113 (A): HA 4.178 4.178 4.044 0.134 RESID 113 (A): CA 55.130 55.130 55.043 0.087 RESID 113 (A): CB 17.562 17.562 18.301 -0.739 RESID 113 (A): H 7.465 7.465 8.201 -0.736 RESID 114 (V): N 121.278 121.278 118.280 2.998 RESID 114 (V): HA 3.339 3.339 3.812 -0.473 RESID 114 (V): CA 67.690 67.690 65.335 2.355 RESID 114 (V): CB 31.208 31.208 31.845 -0.637 RESID 114 (V): H 7.985 7.985 7.664 0.321 RESID 115 (G): N 107.544 107.544 106.052 1.492 RESID 115 (G): CA 47.722 47.722 47.092 0.630 RESID 115 (G): H 8.850 8.850 7.867 0.983 RESID 116 (Q): N 119.287 119.287 119.366 -0.079 RESID 116 (Q): HA 4.070 4.070 4.322 -0.252 RESID 116 (Q): CA 58.667 58.667 58.126 0.541 RESID 116 (Q): CB 28.451 28.451 28.887 -0.435 RESID 116 (Q): H 8.502 8.502 7.611 0.891 RESID 117 (S): N 116.633 116.633 116.635 -0.002 RESID 117 (S): HA 4.129 4.129 4.191 -0.062 RESID 117 (S): CA 63.107 63.107 61.370 1.737 RESID 117 (S): CB 63.206 63.206 62.882 0.324 RESID 117 (S): H 7.851 7.851 7.770 0.081 RESID 118 (M): N 115.943 115.943 119.627 -3.684 RESID 118 (M): HA 4.363 4.363 4.142 0.221 RESID 118 (M): CA 55.102 55.102 57.477 -2.375 RESID 118 (M): CB 32.322 32.322 31.096 1.226 RESID 118 (M): H 7.536 7.536 7.853 -0.317 RESID 119 (Q): N 115.309 115.309 116.488 -1.179 RESID 119 (Q): HA 3.824 3.824 4.038 -0.214 RESID 119 (Q): CA 58.082 58.082 58.225 -0.143 RESID 119 (Q): CB 27.894 27.894 28.002 -0.108 RESID 119 (Q): H 7.535 7.535 7.615 -0.080 RESID 120 (V): N 114.558 114.558 112.082 2.476 RESID 120 (V): HA 4.004 4.004 4.062 -0.058 RESID 120 (V): CA 64.348 64.348 64.755 -0.407 RESID 120 (V): CB 31.820 31.820 31.930 -0.110 RESID 120 (V): H 7.434 7.434 7.718 -0.284 RESID 121 (V): N 114.479 114.479 118.805 -4.326 RESID 121 (V): HA 3.920 3.920 3.673 0.247 RESID 121 (V): CA 62.761 62.761 64.394 -1.633 RESID 121 (V): CB 31.208 31.208 31.788 -0.580 RESID 121 (V): H 7.097 7.097 7.387 -0.290 RESID 122 (M): N 117.852 117.852 117.120 0.732 RESID 122 (M): HA 4.333 4.333 4.428 -0.095 RESID 122 (M): CA 55.687 55.687 54.730 0.957 RESID 122 (M): CB 32.405 32.405 33.052 -0.647 RESID 122 (M): H 7.422 7.422 7.611 -0.189 N HA C CA CB H RESID 19 (T): 1.219 -0.165 ----- 0.444 -0.347 0.057 RESID 20 (T): 2.840 0.055 ----- -0.247 -0.314 0.051 RESID 21 (V): 2.019 -0.333 ----- 1.081 -0.466 0.255 RESID 22 (A): 6.808 -0.287 ----- 2.417 -0.282 0.792 RESID 23 (S): -0.863 -0.199 ----- 1.040 -0.513 0.267 RESID 24 (T): -3.024 0.252 ----- -0.730 0.817 0.181 RESID 25 (T): 0.242 -0.172 ----- 0.847 -0.223 0.536 RESID 26 (S): 0.819 0.014 ----- 0.740 -0.235 -0.579 RESID 27 (R): 3.646 -0.250 ----- 1.729 -0.928 0.233 RESID 28 (L): -0.295 -0.418 ----- -0.232 1.378 0.697 RESID 29 (S): -2.768 0.054 ----- -0.384 0.845 -0.598 RESID 30 (T): -3.585 -0.023 ----- 0.304 1.789 0.140 RESID 31 (A): 0.324 0.130 ----- 0.029 -0.085 0.290 RESID 32 (E): -0.555 0.019 ----- 1.003 -0.736 1.048 RESID 33 (A): 0.510 -0.244 ----- 0.712 1.235 -0.158 RESID 34 (S): -1.358 0.033 ----- 1.228 ----- 0.309 RESID 35 (S): -0.918 0.099 ----- 0.296 -0.108 0.043 RESID 36 (R): 1.513 0.003 ----- 1.262 1.031 0.018 RESID 37 (I): 1.838 -0.211 ----- -0.036 1.162 0.499 RESID 38 (S): -0.685 0.119 ----- 0.858 ----- 0.681 RESID 39 (T): -0.363 -0.245 ----- 0.865 -0.096 0.318 RESID 40 (A): 3.311 -0.030 ----- 0.975 -0.118 0.588 RESID 41 (A): -3.645 -0.107 ----- 0.892 -0.722 0.086 RESID 42 (S): -3.910 -0.685 ----- -0.882 -0.577 -0.631 RESID 43 (T): 1.451 -0.345 ----- 2.163 -0.088 0.345 RESID 44 (L): -3.145 -0.074 ----- -0.262 0.410 0.133 RESID 45 (V): -1.139 0.367 ----- 0.848 0.682 -0.571 RESID 46 (S): 1.337 0.227 ----- -1.623 0.616 0.096 RESID 47 (G): 5.230 ----- ----- -0.196 ----- 0.357 RESID 48 (G): 2.161 ----- ----- 0.432 ----- 0.401 RESID 49 (Y): 0.584 -0.036 ----- 0.917 2.469 0.053 RESID 50 (L): -3.055 -0.400 ----- 0.129 0.149 0.235 RESID 51 (N): 2.429 -0.024 ----- -1.567 -2.159 0.648 RESID 52 (T): -3.779 -0.468 ----- 1.703 -0.844 -0.294 RESID 53 (A): 1.117 -0.063 ----- 0.442 -0.741 0.265 RESID 54 (A): -1.112 -0.074 ----- -0.166 -0.584 -0.138 RESID 55 (L): -3.387 -0.023 ----- 0.004 0.872 -0.254 RESID 56 (P): ----- -0.108 ----- 1.729 -0.552 ----- RESID 57 (S): -4.058 -0.136 ----- 0.117 -0.443 -0.280 RESID 58 (V): 3.038 0.061 ----- 0.079 0.673 -0.618 RESID 59 (I): -0.537 -0.312 ----- 0.809 0.189 0.713 RESID 60 (A): -0.866 -0.105 ----- 0.912 0.397 0.683 RESID 61 (D): -0.617 0.036 ----- 0.683 0.206 0.713 RESID 62 (L): 0.481 0.105 ----- 0.616 1.501 0.732 RESID 63 (F): 1.934 -0.426 ----- 1.270 0.600 0.864 RESID 64 (A): 0.412 -0.025 ----- 0.441 -0.020 0.277 RESID 65 (Q): -1.271 0.072 ----- 0.194 1.018 0.074 RESID 66 (V): 6.923 -0.526 ----- 1.681 -0.404 1.122 RESID 67 (G): -0.285 ----- ----- 0.498 ----- 0.128 RESID 68 (A): -0.473 -0.202 ----- 0.189 0.293 0.082 RESID 69 (S): -3.172 0.038 ----- -0.492 0.739 -0.019 RESID 70 (S): -0.402 -0.022 ----- -1.367 0.080 -0.897 RESID 71 (P): ----- -0.196 ----- 0.062 -0.597 ----- RESID 72 (G): 3.073 ----- ----- 1.672 ----- 0.498 RESID 73 (V): -0.888 0.077 ----- -0.155 -0.914 -0.140 RESID 74 (S): 4.929 -0.313 ----- 0.969 -0.409 0.381 RESID 75 (D): -3.089 -0.094 ----- -0.210 -0.299 -0.181 RESID 76 (S): -1.253 -0.152 ----- 1.305 -0.255 0.067 RESID 77 (E): -0.104 -0.282 ----- 1.091 -1.285 -0.915 RESID 78 (V): 0.714 -0.340 ----- 1.936 -0.607 0.177 RESID 79 (L): -2.623 -0.366 ----- 0.563 0.525 0.664 RESID 80 (I): 1.714 -0.381 ----- 3.576 1.690 0.092 RESID 81 (Q): 1.107 -0.562 ----- 1.213 0.212 1.215 RESID 82 (V): -3.006 -0.494 ----- 1.192 -0.022 0.967 RESID 83 (L): -0.418 -0.398 ----- 0.093 1.863 0.579 RESID 84 (L): -1.530 -0.170 ----- 0.332 2.093 1.301 RESID 85 (E): 5.678 -0.339 ----- 2.450 -0.966 0.705 RESID 86 (I): 1.149 -0.041 ----- -0.260 -1.253 1.109 RESID 87 (V): 2.318 -0.329 ----- 2.492 0.392 1.162 RESID 88 (S): -0.131 -0.191 ----- 2.228 ----- 0.324 RESID 89 (S): 0.151 -0.240 ----- 2.094 0.467 0.653 RESID 90 (L): -0.160 -0.076 ----- 0.010 1.994 0.205 RESID 91 (I): 0.774 -0.023 ----- -0.642 -0.116 0.184 RESID 92 (H): 3.039 -0.171 ----- 2.457 1.671 0.757 RESID 93 (I): -2.221 0.090 ----- 0.878 1.388 0.694 RESID 94 (L): 1.554 -0.102 ----- 0.612 1.570 0.945 RESID 95 (S): 1.242 0.157 ----- 0.882 0.487 0.280 RESID 96 (S): 1.240 0.280 ----- -0.861 0.614 -0.510 RESID 97 (S): -4.219 0.655 ----- -0.916 1.366 -0.608 RESID 98 (S): 0.333 0.164 ----- -1.121 -0.515 0.077 RESID 99 (V): 2.509 0.126 ----- 0.499 1.019 0.213 RESID 100 (G): -0.413 ----- ----- -0.471 ----- -0.539 RESID 101 (Q): 2.112 -0.051 ----- 0.427 -0.810 0.082 RESID 102 (V): 4.207 -0.352 ----- -1.523 0.362 0.234 RESID 103 (D): -2.624 -0.080 ----- -1.472 -1.817 0.148 RESID 104 (F): 1.159 -0.150 ----- 1.806 -1.236 -0.212 RESID 105 (S): 2.427 0.297 ----- 2.271 1.737 0.531 RESID 106 (S): -0.244 0.205 ----- -0.533 -0.447 -0.310 RESID 107 (V): -5.176 -0.717 ----- -0.798 1.293 -0.136 RESID 108 (G): 1.112 ----- ----- -0.685 ----- 0.201 RESID 109 (S): 0.008 0.058 ----- 0.122 -0.277 0.502 RESID 110 (S): 4.015 0.142 ----- 1.253 -0.649 -0.363 RESID 111 (A): 0.987 0.157 ----- -0.159 0.194 -0.578 RESID 112 (A): -2.431 0.008 ----- 0.298 -0.342 0.385 RESID 113 (A): -1.054 0.134 ----- 0.087 -0.739 -0.736 RESID 114 (V): 2.998 -0.473 ----- 2.355 -0.637 0.321 RESID 115 (G): 1.492 ----- ----- 0.630 ----- 0.983 RESID 116 (Q): -0.079 -0.252 ----- 0.541 -0.435 0.891 RESID 117 (S): -0.002 -0.062 ----- 1.737 0.324 0.081 RESID 118 (M): -3.684 0.221 ----- -2.375 1.226 -0.317 RESID 119 (Q): -1.179 -0.214 ----- -0.143 -0.108 -0.080 RESID 120 (V): 2.476 -0.058 ----- -0.407 -0.110 -0.284 RESID 121 (V): -4.326 0.247 ----- -1.633 -0.580 -0.290 RESID 122 (M): 0.732 -0.095 ----- 0.957 -0.647 -0.189 DATA CS_STAT_INFO N RMS: 2.471 ppm Count: 103 Average Difference: -0.163 +/- 2.477 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 113 Average Difference: 0.059 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 105 Average Difference: -0.482 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 94 Average Difference: -0.149 +/- 0.918 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 103 Average Difference: -0.205 +/- 0.493 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 18 (G): N 109.816 109.816 109.766 0.050 RESID 18 (G): CA 47.611 47.611 47.488 0.123 RESID 18 (G): H 8.463 8.463 8.460 0.003 RESID 19 (T): N 116.547 116.547 116.265 0.282 RESID 19 (T): HA 4.064 4.064 4.138 -0.074 RESID 19 (T): CA 65.908 65.908 65.270 0.638 RESID 19 (T): CB 68.470 68.470 68.528 -0.058 RESID 19 (T): H 8.029 8.029 8.192 -0.163 RESID 20 (T): N 120.442 120.442 118.298 2.144 RESID 20 (T): HA 4.046 4.046 3.989 0.057 RESID 20 (T): CA 66.353 66.353 66.795 -0.442 RESID 20 (T): CB 68.386 68.386 68.738 -0.352 RESID 20 (T): H 7.786 7.786 7.826 -0.040 RESID 21 (V): N 123.898 123.898 122.955 0.943 RESID 21 (V): HA 3.417 3.417 3.892 -0.475 RESID 21 (V): CA 67.272 67.272 66.018 1.254 RESID 21 (V): CB 31.458 31.458 31.488 -0.030 RESID 21 (V): H 8.731 8.731 7.577 1.153 RESID 22 (A): N 125.683 125.683 120.116 5.567 RESID 22 (A): HA 4.046 4.046 4.279 -0.233 RESID 22 (A): CA 55.965 55.965 54.187 1.778 RESID 22 (A): CB 18.174 18.174 18.483 -0.308 RESID 22 (A): H 8.386 8.386 7.543 0.843 RESID 23 (S): N 112.713 112.713 112.100 0.613 RESID 23 (S): HA 4.190 4.190 4.405 -0.215 RESID 23 (S): CA 61.522 61.522 61.377 0.145 RESID 23 (S): CB 62.983 62.983 64.254 -1.272 RESID 23 (S): H 8.044 8.044 7.412 0.632 RESID 24 (T): N 112.668 112.668 114.804 -2.136 RESID 24 (T): HA 4.471 4.471 4.242 0.229 RESID 24 (T): CA 64.543 64.543 65.590 -1.047 RESID 24 (T): CB 69.333 69.333 68.973 0.360 RESID 24 (T): H 8.269 8.269 7.940 0.329 RESID 25 (T): N 114.255 114.255 114.930 -0.675 RESID 25 (T): HA 3.950 3.950 4.140 -0.190 RESID 25 (T): CA 66.576 66.576 65.375 1.201 RESID 25 (T): CB 68.414 68.414 68.240 0.174 RESID 25 (T): H 8.317 8.317 8.398 -0.081 RESID 26 (S): N 118.135 118.135 117.606 0.529 RESID 26 (S): HA 4.321 4.321 4.297 0.024 RESID 26 (S): CA 61.925 61.925 61.238 0.687 RESID 26 (S): CB 62.816 62.816 63.069 -0.253 RESID 26 (S): H 7.622 7.622 8.251 -0.629 RESID 27 (R): N 123.397 123.397 119.227 4.170 RESID 27 (R): HA 4.082 4.082 4.361 -0.279 RESID 27 (R): CA 59.474 59.474 57.652 1.822 RESID 27 (R): CB 29.008 29.008 30.096 -1.088 RESID 27 (R): H 7.822 7.822 7.631 0.191 RESID 28 (L): N 119.406 119.406 119.981 -0.575 RESID 28 (L): HA 3.818 3.818 4.222 -0.404 RESID 28 (L): CA 56.578 56.578 56.954 -0.376 RESID 28 (L): CB 43.378 43.378 41.914 1.464 RESID 28 (L): H 8.098 8.098 7.532 0.566 RESID 29 (S): N 109.586 109.586 112.552 -2.966 RESID 29 (S): HA 4.507 4.507 4.502 0.005 RESID 29 (S): CA 58.611 58.611 59.009 -0.398 RESID 29 (S): CB 64.320 64.320 63.433 0.887 RESID 29 (S): H 7.121 7.121 7.831 -0.710 RESID 30 (T): N 111.114 111.114 113.094 -1.980 RESID 30 (T): HA 4.465 4.465 4.491 -0.026 RESID 30 (T): CA 61.312 61.312 60.421 0.891 RESID 30 (T): CB 73.148 73.148 71.572 1.577 RESID 30 (T): H 7.399 7.399 7.231 0.168 RESID 31 (A): N 125.940 125.940 124.701 1.239 RESID 31 (A): HA 4.118 4.118 3.980 0.138 RESID 31 (A): CA 55.130 55.130 54.968 0.162 RESID 31 (A): CB 18.230 18.230 18.409 -0.179 RESID 31 (A): H 9.066 9.066 8.786 0.280 RESID 32 (E): N 118.148 118.148 118.729 -0.581 RESID 32 (E): HA 3.986 3.986 3.970 0.016 RESID 32 (E): CA 60.659 60.659 59.695 0.964 RESID 32 (E): CB 28.673 28.673 29.431 -0.758 RESID 32 (E): H 9.041 9.041 7.914 1.127 RESID 33 (A): N 122.626 122.626 121.548 1.078 RESID 33 (A): HA 3.992 3.992 4.017 -0.025 RESID 33 (A): CA 55.548 55.548 54.978 0.570 RESID 33 (A): CB 19.539 19.539 18.059 1.480 RESID 33 (A): H 7.393 7.393 7.653 -0.260 RESID 34 (S): N 113.076 113.076 114.370 -1.294 RESID 34 (S): HA 3.986 3.986 4.058 -0.072 RESID 34 (S): CA 63.230 63.230 62.143 1.087 RESID 34 (S): H 7.924 7.924 7.689 0.235 RESID 35 (S): N 116.040 116.040 117.514 -1.474 RESID 35 (S): HA 4.196 4.196 4.112 0.084 RESID 35 (S): CA 62.009 62.009 61.909 0.100 RESID 35 (S): CB 62.928 62.928 63.038 -0.110 RESID 35 (S): H 7.862 7.862 7.883 -0.021 RESID 36 (R): N 122.686 122.686 121.453 1.233 RESID 36 (R): HA 3.974 3.974 3.964 0.010 RESID 36 (R): CA 60.923 60.923 59.713 1.210 RESID 36 (R): CB 31.152 31.152 30.258 0.894 RESID 36 (R): H 7.672 7.672 7.624 0.048 RESID 37 (I): N 120.723 120.723 118.900 1.823 RESID 37 (I): HA 3.507 3.507 3.704 -0.197 RESID 37 (I): CA 65.351 65.351 65.301 0.050 RESID 37 (I): CB 39.005 39.005 37.789 1.216 RESID 37 (I): H 8.765 8.765 8.372 0.393 RESID 38 (S): N 115.092 115.092 115.474 -0.382 RESID 38 (S): HA 4.046 4.046 3.948 0.098 RESID 38 (S): CA 62.824 62.824 61.877 0.947 RESID 38 (S): H 8.497 8.497 7.821 0.676 RESID 39 (T): N 117.670 117.670 118.253 -0.583 RESID 39 (T): HA 3.830 3.830 4.071 -0.241 RESID 39 (T): CA 66.827 66.827 66.165 0.662 RESID 39 (T): CB 68.609 68.609 68.724 -0.115 RESID 39 (T): H 7.994 7.994 7.705 0.289 RESID 40 (A): N 126.493 126.493 123.177 3.316 RESID 40 (A): HA 3.974 3.974 3.975 -0.001 RESID 40 (A): CA 55.965 55.965 55.099 0.866 RESID 40 (A): CB 18.174 18.174 18.238 -0.064 RESID 40 (A): H 8.582 8.582 7.874 0.708 RESID 41 (A): N 117.430 117.430 120.548 -3.118 RESID 41 (A): HA 3.992 3.992 4.103 -0.111 RESID 41 (A): CA 55.659 55.659 54.582 1.077 RESID 41 (A): CB 18.091 18.091 18.872 -0.780 RESID 41 (A): H 8.569 8.569 8.299 0.270 RESID 42 (S): N 109.526 109.526 113.385 -3.859 RESID 42 (S): HA 3.531 3.531 4.161 -0.630 RESID 42 (S): CA 61.062 61.062 61.721 -0.659 RESID 42 (S): CB 62.510 62.510 63.055 -0.545 RESID 42 (S): H 7.819 7.819 8.553 -0.734 RESID 43 (T): N 117.562 117.562 116.798 0.764 RESID 43 (T): HA 3.920 3.920 4.372 -0.452 RESID 43 (T): CA 66.381 66.381 64.282 2.099 RESID 43 (T): CB 68.692 68.692 68.870 -0.178 RESID 43 (T): H 7.928 7.928 7.656 0.272 RESID 44 (L): N 119.551 119.551 122.185 -2.634 RESID 44 (L): HA 4.010 4.010 4.102 -0.092 RESID 44 (L): CA 57.776 57.776 57.859 -0.083 RESID 44 (L): CB 42.849 42.849 42.776 0.073 RESID 44 (L): H 7.859 7.859 7.747 0.112 RESID 45 (V): N 108.675 108.675 108.961 -0.286 RESID 45 (V): HA 5.052 5.052 4.712 0.340 RESID 45 (V): CA 60.004 60.004 59.609 0.395 RESID 45 (V): CB 32.238 32.238 30.647 1.591 RESID 45 (V): H 7.091 7.091 7.755 -0.664 RESID 46 (S): N 119.647 119.647 119.504 0.143 RESID 46 (S): HA 4.399 4.399 4.341 0.058 RESID 46 (S): CA 60.087 60.087 61.061 -0.974 RESID 46 (S): CB 63.568 63.568 63.364 0.204 RESID 46 (S): H 7.683 7.683 7.665 0.018 RESID 47 (G): N 113.261 113.261 106.878 6.383 RESID 47 (G): CA 45.968 45.968 44.861 1.107 RESID 47 (G): H 9.021 9.021 8.181 0.840 RESID 48 (G): N 106.767 106.767 108.549 -1.782 RESID 48 (G): CA 45.188 45.188 45.574 -0.386 RESID 48 (G): H 8.377 8.377 8.189 0.188 RESID 49 (Y): N 115.928 115.928 115.138 0.790 RESID 49 (Y): HA 4.783 4.783 4.522 0.261 RESID 49 (Y): CA 55.492 55.492 55.187 0.305 RESID 49 (Y): CB 40.983 40.983 38.762 2.221 RESID 49 (Y): H 7.172 7.172 7.157 0.015 RESID 50 (L): N 121.178 121.178 124.542 -3.364 RESID 50 (L): HA 4.411 4.411 4.922 -0.511 RESID 50 (L): CA 55.408 55.408 55.336 0.072 RESID 50 (L): CB 41.927 41.927 41.956 -0.030 RESID 50 (L): H 8.778 8.778 8.458 0.320 RESID 51 (N): N 127.388 127.388 124.465 2.923 RESID 51 (N): HA 5.112 5.112 5.121 -0.009 RESID 51 (N): CA 50.730 50.730 52.162 -1.432 RESID 51 (N): CB 37.891 37.891 40.103 -2.212 RESID 51 (N): H 8.889 8.889 8.248 0.641 RESID 52 (T): N 116.910 116.910 120.854 -3.944 RESID 52 (T): HA 3.596 3.596 4.017 -0.421 RESID 52 (T): CA 66.088 66.088 64.627 1.461 RESID 52 (T): CB 67.968 67.968 68.788 -0.820 RESID 52 (T): H 8.487 8.487 8.832 -0.345 RESID 53 (A): N 123.549 123.549 122.331 1.218 RESID 53 (A): HA 4.220 4.220 4.277 -0.057 RESID 53 (A): CA 54.072 54.072 53.647 0.425 RESID 53 (A): CB 18.091 18.091 18.808 -0.717 RESID 53 (A): H 8.196 8.196 7.940 0.256 RESID 54 (A): N 117.819 117.819 118.988 -1.169 RESID 54 (A): HA 4.429 4.429 4.502 -0.073 RESID 54 (A): CA 52.345 52.345 52.518 -0.173 RESID 54 (A): CB 19.511 19.511 20.074 -0.563 RESID 54 (A): H 7.453 7.453 7.730 -0.277 RESID 55 (L): N 118.839 118.839 122.226 -3.387 RESID 55 (L): HA 4.076 4.076 4.097 -0.021 RESID 55 (L): CA 60.143 60.143 60.100 0.043 RESID 55 (L): CB 40.147 40.147 39.276 0.871 RESID 55 (L): H 7.542 7.542 7.799 -0.257 RESID 56 (P): HA 4.226 4.226 4.380 -0.154 RESID 56 (P): CA 67.189 67.189 65.324 1.865 RESID 56 (P): CB 30.456 30.456 31.156 -0.700 RESID 57 (S): N 111.792 111.792 115.786 -3.994 RESID 57 (S): HA 4.178 4.178 4.322 -0.144 RESID 57 (S): CA 61.814 61.814 62.009 -0.195 RESID 57 (S): CB 62.900 62.900 63.457 -0.557 RESID 57 (S): H 7.464 7.464 7.816 -0.352 RESID 58 (V): N 123.061 123.061 119.964 3.097 RESID 58 (V): HA 3.800 3.800 3.737 0.063 RESID 58 (V): CA 66.576 66.576 66.517 0.059 RESID 58 (V): CB 32.155 32.155 31.482 0.673 RESID 58 (V): H 7.947 7.947 8.538 -0.591 RESID 59 (I): N 119.546 119.546 119.955 -0.409 RESID 59 (I): HA 3.429 3.429 3.728 -0.299 RESID 59 (I): CA 66.130 66.130 65.268 0.862 RESID 59 (I): CB 37.641 37.641 37.429 0.212 RESID 59 (I): H 8.373 8.373 7.674 0.699 RESID 60 (A): N 120.585 120.585 121.556 -0.971 RESID 60 (A): HA 3.908 3.908 4.020 -0.112 RESID 60 (A): CA 55.826 55.826 54.897 0.929 RESID 60 (A): CB 18.536 18.536 18.120 0.416 RESID 60 (A): H 8.329 8.329 7.663 0.666 RESID 61 (D): N 119.393 119.393 119.984 -0.591 RESID 61 (D): HA 4.525 4.525 4.472 0.053 RESID 61 (D): CA 57.441 57.441 57.066 0.375 RESID 61 (D): CB 40.983 40.983 40.892 0.092 RESID 61 (D): H 8.292 8.292 7.585 0.707 RESID 62 (L): N 120.124 120.124 119.890 0.234 RESID 62 (L): HA 3.980 3.980 3.944 0.036 RESID 62 (L): CA 58.973 58.973 58.028 0.945 RESID 62 (L): CB 43.238 43.238 41.714 1.524 RESID 62 (L): H 8.480 8.480 7.747 0.733 RESID 63 (F): N 119.683 119.683 118.214 1.469 RESID 63 (F): HA 3.746 3.746 4.200 -0.454 RESID 63 (F): CA 62.343 62.343 61.197 1.146 RESID 63 (F): CB 39.897 39.897 39.145 0.752 RESID 63 (F): H 8.862 8.862 8.039 0.823 RESID 64 (A): N 121.095 121.095 120.581 0.514 RESID 64 (A): HA 4.094 4.094 4.058 0.036 RESID 64 (A): CA 55.146 55.146 54.682 0.464 RESID 64 (A): CB 18.536 18.536 18.488 0.047 RESID 64 (A): H 7.992 7.992 7.678 0.314 RESID 65 (Q): N 117.555 117.555 118.598 -1.043 RESID 65 (Q): HA 4.040 4.040 3.950 0.090 RESID 65 (Q): CA 59.363 59.363 59.218 0.145 RESID 65 (Q): CB 30.122 30.122 29.012 1.110 RESID 65 (Q): H 8.427 8.427 8.340 0.087 RESID 66 (V): N 121.105 121.105 118.598 2.507 RESID 66 (V): HA 3.261 3.261 3.854 -0.593 RESID 66 (V): CA 67.216 67.216 64.612 2.604 RESID 66 (V): CB 30.846 30.846 31.406 -0.560 RESID 66 (V): H 9.233 9.233 8.141 1.092 RESID 67 (G): N 106.747 106.747 106.744 0.003 RESID 67 (G): CA 47.360 47.360 46.770 0.590 RESID 67 (G): H 7.921 7.921 7.764 0.157 RESID 68 (A): N 121.263 121.263 121.840 -0.577 RESID 68 (A): HA 4.130 4.130 4.359 -0.229 RESID 68 (A): CA 54.322 54.322 54.101 0.221 RESID 68 (A): CB 18.759 18.759 18.425 0.334 RESID 68 (A): H 7.681 7.681 7.521 0.160 RESID 69 (S): N 110.165 110.165 113.889 -3.724 RESID 69 (S): HA 4.489 4.489 4.436 0.053 RESID 69 (S): CA 59.224 59.224 59.575 -0.351 RESID 69 (S): CB 64.626 64.626 63.813 0.812 RESID 69 (S): H 7.444 7.444 7.623 -0.179 RESID 70 (S): N 116.277 116.277 116.671 -0.394 RESID 70 (S): HA 4.944 4.944 4.954 -0.010 RESID 70 (S): CA 55.016 55.016 55.943 -0.927 RESID 70 (S): CB 63.596 63.596 63.579 0.017 RESID 70 (S): H 7.258 7.258 7.803 -0.545 RESID 71 (P): HA 4.399 4.399 4.517 -0.118 RESID 71 (P): CA 63.847 63.847 63.877 -0.030 RESID 71 (P): CB 31.486 31.486 31.915 -0.429 RESID 72 (G): N 110.119 110.119 106.947 3.172 RESID 72 (G): CA 45.968 45.968 44.358 1.610 RESID 72 (G): H 8.754 8.754 8.386 0.368 RESID 73 (V): N 118.846 118.846 120.664 -1.818 RESID 73 (V): HA 4.178 4.178 4.218 -0.040 RESID 73 (V): CA 61.702 61.702 60.706 0.996 RESID 73 (V): CB 32.322 32.322 34.295 -1.973 RESID 73 (V): H 7.162 7.162 7.278 -0.116 RESID 74 (S): N 122.172 122.172 117.029 5.143 RESID 74 (S): HA 4.345 4.345 4.578 -0.233 RESID 74 (S): CA 58.555 58.555 57.604 0.951 RESID 74 (S): CB 65.128 65.128 64.409 0.719 RESID 74 (S): H 8.819 8.819 8.163 0.656 RESID 75 (D): N 121.814 121.814 124.636 -2.822 RESID 75 (D): HA 4.328 4.328 4.368 -0.040 RESID 75 (D): CA 57.623 57.623 58.141 -0.518 RESID 75 (D): CB 40.481 40.481 40.899 -0.418 RESID 75 (D): H 8.863 8.863 9.141 -0.278 RESID 76 (S): N 113.630 113.630 114.651 -1.021 RESID 76 (S): HA 4.046 4.046 4.233 -0.187 RESID 76 (S): CA 62.426 62.426 61.402 1.024 RESID 76 (S): CB 62.677 62.677 63.124 -0.447 RESID 76 (S): H 8.258 8.258 8.119 0.139 RESID 77 (E): N 122.877 122.877 123.054 -0.177 RESID 77 (E): HA 3.746 3.746 4.062 -0.316 RESID 77 (E): CA 60.421 60.421 59.309 1.112 RESID 77 (E): CB 28.089 28.089 29.245 -1.156 RESID 77 (E): H 7.580 7.580 8.475 -0.895 RESID 78 (V): N 119.972 119.972 119.512 0.460 RESID 78 (V): HA 3.273 3.273 3.664 -0.391 RESID 78 (V): CA 67.467 67.467 65.823 1.644 RESID 78 (V): CB 31.041 31.041 31.606 -0.565 RESID 78 (V): H 8.160 8.160 8.045 0.115 RESID 79 (L): N 118.032 118.032 121.032 -3.000 RESID 79 (L): HA 3.998 3.998 4.487 -0.489 RESID 79 (L): CA 58.500 58.500 57.992 0.508 RESID 79 (L): CB 42.180 42.180 41.682 0.498 RESID 79 (L): H 7.972 7.972 7.330 0.642 RESID 80 (I): N 118.839 118.839 117.586 1.253 RESID 80 (I): HA 3.363 3.363 3.771 -0.408 RESID 80 (I): CA 66.771 66.771 63.404 3.366 RESID 80 (I): CB 37.891 37.891 36.252 1.639 RESID 80 (I): H 8.087 8.087 8.124 -0.037 RESID 81 (Q): N 120.371 120.371 119.031 1.340 RESID 81 (Q): HA 3.573 3.573 4.164 -0.591 RESID 81 (Q): CA 59.836 59.836 59.265 0.571 RESID 81 (Q): CB 28.451 28.451 28.641 -0.190 RESID 81 (Q): H 8.540 8.540 7.315 1.225 RESID 82 (V): N 117.586 117.586 120.266 -2.680 RESID 82 (V): HA 3.327 3.327 3.886 -0.559 RESID 82 (V): CA 67.105 67.105 66.106 0.999 RESID 82 (V): CB 31.681 31.681 31.774 -0.093 RESID 82 (V): H 8.542 8.542 7.610 0.932 RESID 83 (L): N 117.549 117.549 117.856 -0.307 RESID 83 (L): HA 3.980 3.980 4.364 -0.384 RESID 83 (L): CA 58.360 58.360 58.243 0.117 RESID 83 (L): CB 42.626 42.626 40.746 1.880 RESID 83 (L): H 8.290 8.290 7.741 0.549 RESID 84 (L): N 119.869 119.869 121.370 -1.501 RESID 84 (L): HA 3.914 3.914 4.063 -0.149 RESID 84 (L): CA 58.444 58.444 58.029 0.415 RESID 84 (L): CB 42.793 42.793 40.869 1.924 RESID 84 (L): H 8.842 8.842 7.587 1.255 RESID 85 (E): N 124.649 124.649 119.217 5.432 RESID 85 (E): HA 3.752 3.752 4.088 -0.336 RESID 85 (E): CA 61.591 61.591 59.348 2.243 RESID 85 (E): CB 28.618 28.618 29.584 -0.966 RESID 85 (E): H 8.559 8.559 7.867 0.692 RESID 86 (I): N 122.100 122.100 121.264 0.836 RESID 86 (I): HA 3.741 3.741 3.743 -0.002 RESID 86 (I): CA 65.100 65.100 65.633 -0.533 RESID 86 (I): CB 36.805 36.805 38.102 -1.297 RESID 86 (I): H 8.721 8.721 7.630 1.091 RESID 87 (V): N 121.777 121.777 119.290 2.487 RESID 87 (V): HA 3.333 3.333 3.525 -0.192 RESID 87 (V): CA 68.497 68.497 66.683 1.814 RESID 87 (V): CB 31.486 31.486 31.559 -0.073 RESID 87 (V): H 9.057 9.057 7.814 1.243 RESID 88 (S): N 114.460 114.460 115.468 -1.008 RESID 88 (S): HA 3.992 3.992 4.091 -0.099 RESID 88 (S): CA 63.986 63.986 62.027 1.959 RESID 88 (S): H 8.231 8.231 7.930 0.301 RESID 89 (S): N 119.006 119.006 118.335 0.671 RESID 89 (S): HA 4.058 4.058 4.367 -0.309 RESID 89 (S): CA 63.735 63.735 61.391 2.344 RESID 89 (S): CB 63.735 63.735 63.430 0.305 RESID 89 (S): H 8.345 8.345 7.792 0.553 RESID 90 (L): N 120.763 120.763 121.657 -0.894 RESID 90 (L): HA 4.004 4.004 4.107 -0.103 RESID 90 (L): CA 57.998 57.998 57.927 0.071 RESID 90 (L): CB 43.044 43.044 41.265 1.779 RESID 90 (L): H 8.107 8.107 7.982 0.125 RESID 91 (I): N 119.966 119.966 119.053 0.913 RESID 91 (I): HA 3.693 3.693 3.725 -0.032 RESID 91 (I): CA 63.485 63.485 64.457 -0.972 RESID 91 (I): CB 36.388 36.388 36.388 -0.000 RESID 91 (I): H 8.848 8.848 8.644 0.204 RESID 92 (H): N 122.350 122.350 119.050 3.300 RESID 92 (H): HA 4.178 4.178 4.322 -0.144 RESID 92 (H): CA 61.619 61.619 59.577 2.042 RESID 92 (H): CB 31.180 31.180 29.688 1.492 RESID 92 (H): H 8.449 8.449 7.828 0.621 RESID 93 (I): N 116.982 116.982 118.558 -1.576 RESID 93 (I): HA 3.435 3.435 3.531 -0.096 RESID 93 (I): CA 65.434 65.434 63.612 1.822 RESID 93 (I): CB 39.479 39.479 38.330 1.149 RESID 93 (I): H 8.027 8.027 7.045 0.982 RESID 94 (L): N 121.958 121.958 119.660 2.298 RESID 94 (L): HA 3.908 3.908 3.934 -0.026 RESID 94 (L): CA 58.110 58.110 57.557 0.553 RESID 94 (L): CB 42.737 42.737 41.458 1.279 RESID 94 (L): H 8.731 8.731 7.754 0.977 RESID 95 (S): N 116.100 116.100 112.770 3.330 RESID 95 (S): HA 4.351 4.351 4.195 0.156 RESID 95 (S): CA 62.148 62.148 60.618 1.530 RESID 95 (S): CB 63.485 63.485 63.514 -0.029 RESID 95 (S): H 8.324 8.324 7.827 0.497 RESID 96 (S): N 115.637 115.637 113.892 1.745 RESID 96 (S): HA 4.777 4.777 4.513 0.264 RESID 96 (S): CA 57.414 57.414 58.635 -1.220 RESID 96 (S): CB 64.432 64.432 63.981 0.451 RESID 96 (S): H 7.148 7.148 7.633 -0.485 RESID 97 (S): N 114.673 114.673 119.309 -4.636 RESID 97 (S): HA 5.016 5.016 4.463 0.553 RESID 97 (S): CA 58.555 58.555 59.265 -0.710 RESID 97 (S): CB 65.518 65.518 63.803 1.715 RESID 97 (S): H 7.220 7.220 7.630 -0.410 RESID 98 (S): N 117.029 117.029 115.472 1.557 RESID 98 (S): HA 4.812 4.812 4.550 0.262 RESID 98 (S): CA 56.606 56.606 58.033 -1.427 RESID 98 (S): CB 63.986 63.986 63.280 0.706 RESID 98 (S): H 8.509 8.509 8.447 0.062 RESID 99 (V): N 129.588 129.588 119.925 9.663 RESID 99 (V): HA 4.028 4.028 3.627 0.401 RESID 99 (V): CA 63.485 63.485 63.889 -0.404 RESID 99 (V): CB 32.043 32.043 30.915 1.129 RESID 99 (V): H 8.816 8.816 8.260 0.556 RESID 100 (G): N 117.022 117.022 109.079 7.943 RESID 100 (G): CA 44.575 44.575 44.780 -0.205 RESID 100 (G): H 7.721 7.721 8.188 -0.467 RESID 101 (Q): N 121.790 121.790 123.208 -1.418 RESID 101 (Q): HA 4.244 4.244 4.572 -0.328 RESID 101 (Q): CA 55.436 55.436 55.044 0.393 RESID 101 (Q): CB 27.949 27.949 29.281 -1.332 RESID 101 (Q): H 8.307 8.307 8.501 -0.194 RESID 102 (V): N 126.466 126.466 123.025 3.441 RESID 102 (V): HA 3.513 3.513 4.453 -0.940 RESID 102 (V): CA 62.120 62.120 61.541 0.578 RESID 102 (V): CB 32.767 32.767 33.576 -0.809 RESID 102 (V): H 7.934 7.934 8.167 -0.233 RESID 103 (D): N 125.676 125.676 124.062 1.614 RESID 103 (D): HA 4.705 4.705 4.795 -0.090 RESID 103 (D): CA 52.094 52.094 53.106 -1.012 RESID 103 (D): CB 40.426 40.426 41.916 -1.490 RESID 103 (D): H 8.504 8.504 8.292 0.212 RESID 104 (F): N 125.083 125.083 123.610 1.473 RESID 104 (F): HA 4.196 4.196 4.252 -0.056 RESID 104 (F): CA 60.895 60.895 58.300 2.595 RESID 104 (F): CB 38.226 38.226 39.349 -1.123 RESID 104 (F): H 8.586 8.586 8.988 -0.402 RESID 105 (S): N 115.340 115.340 114.384 0.956 RESID 105 (S): HA 4.483 4.483 4.191 0.292 RESID 105 (S): CA 60.616 60.616 59.579 1.037 RESID 105 (S): CB 63.958 63.958 62.206 1.752 RESID 105 (S): H 8.697 8.697 8.216 0.481 RESID 106 (S): N 114.940 114.940 116.190 -1.250 RESID 106 (S): HA 4.869 4.869 4.567 0.302 RESID 106 (S): CA 57.298 57.298 59.488 -2.190 RESID 106 (S): CB 63.540 63.540 63.988 -0.448 RESID 106 (S): H 7.251 7.251 7.731 -0.480 RESID 107 (V): N 115.164 115.164 119.942 -4.778 RESID 107 (V): HA 3.154 3.154 3.840 -0.686 RESID 107 (V): CA 63.513 63.513 64.388 -0.875 RESID 107 (V): CB 31.681 31.681 30.094 1.587 RESID 107 (V): H 7.046 7.046 7.160 -0.114 RESID 108 (G): N 109.873 109.873 107.766 2.107 RESID 108 (G): CA 46.942 46.942 47.517 -0.574 RESID 108 (G): H 8.902 8.902 8.636 0.266 RESID 109 (S): N 117.265 117.265 117.003 0.262 RESID 109 (S): HA 4.381 4.381 4.209 0.172 RESID 109 (S): CA 61.591 61.591 61.089 0.502 RESID 109 (S): CB 62.677 62.677 63.114 -0.438 RESID 109 (S): H 8.272 8.272 7.747 0.525 RESID 110 (S): N 122.459 122.459 119.148 3.311 RESID 110 (S): HA 4.345 4.345 4.166 0.179 RESID 110 (S): CA 62.983 62.983 61.271 1.712 RESID 110 (S): CB 62.148 62.148 62.829 -0.681 RESID 110 (S): H 7.388 7.388 7.972 -0.584 RESID 111 (A): N 124.155 124.155 123.037 1.118 RESID 111 (A): HA 4.309 4.309 4.141 0.168 RESID 111 (A): CA 54.657 54.657 54.649 0.008 RESID 111 (A): CB 18.397 18.397 18.093 0.304 RESID 111 (A): H 7.955 7.955 8.410 -0.455 RESID 112 (A): N 118.477 118.477 120.858 -2.381 RESID 112 (A): HA 4.100 4.100 4.086 0.014 RESID 112 (A): CA 54.879 54.879 54.582 0.297 RESID 112 (A): CB 18.091 18.091 18.416 -0.325 RESID 112 (A): H 8.086 8.086 7.654 0.432 RESID 113 (A): N 120.688 120.688 121.893 -1.205 RESID 113 (A): HA 4.178 4.178 4.045 0.133 RESID 113 (A): CA 55.130 55.130 55.126 0.004 RESID 113 (A): CB 17.562 17.562 18.194 -0.632 RESID 113 (A): H 7.465 7.465 8.078 -0.613 RESID 114 (V): N 121.278 121.278 118.102 3.176 RESID 114 (V): HA 3.339 3.339 3.795 -0.456 RESID 114 (V): CA 67.690 67.690 65.169 2.521 RESID 114 (V): CB 31.208 31.208 31.273 -0.065 RESID 114 (V): H 7.985 7.985 7.818 0.167 RESID 115 (G): N 107.544 107.544 106.466 1.078 RESID 115 (G): CA 47.722 47.722 46.954 0.768 RESID 115 (G): H 8.850 8.850 7.902 0.948 RESID 116 (Q): N 119.287 119.287 119.373 -0.086 RESID 116 (Q): HA 4.070 4.070 4.269 -0.199 RESID 116 (Q): CA 58.667 58.667 57.929 0.737 RESID 116 (Q): CB 28.451 28.451 28.742 -0.291 RESID 116 (Q): H 8.502 8.502 7.703 0.799 RESID 117 (S): N 116.633 116.633 117.620 -0.987 RESID 117 (S): HA 4.129 4.129 4.134 -0.005 RESID 117 (S): CA 63.107 63.107 61.761 1.345 RESID 117 (S): CB 63.206 63.206 63.001 0.205 RESID 117 (S): H 7.851 7.851 7.881 -0.030 RESID 118 (M): N 115.943 115.943 119.597 -3.654 RESID 118 (M): HA 4.363 4.363 4.112 0.251 RESID 118 (M): CA 55.102 55.102 57.471 -2.369 RESID 118 (M): CB 32.322 32.322 31.203 1.119 RESID 118 (M): H 7.536 7.536 7.793 -0.257 RESID 119 (Q): N 115.309 115.309 116.788 -1.479 RESID 119 (Q): HA 3.824 3.824 4.094 -0.270 RESID 119 (Q): CA 58.082 58.082 58.048 0.034 RESID 119 (Q): CB 27.894 27.894 28.051 -0.157 RESID 119 (Q): H 7.535 7.535 7.669 -0.134 RESID 120 (V): N 114.558 114.558 114.391 0.167 RESID 120 (V): HA 4.004 4.004 4.049 -0.045 RESID 120 (V): CA 64.348 64.348 64.800 -0.452 RESID 120 (V): CB 31.820 31.820 31.255 0.565 RESID 120 (V): H 7.434 7.434 7.893 -0.459 RESID 121 (V): N 114.479 114.479 118.473 -3.994 RESID 121 (V): HA 3.920 3.920 3.715 0.205 RESID 121 (V): CA 62.761 62.761 64.284 -1.523 RESID 121 (V): CB 31.208 31.208 31.578 -0.370 RESID 121 (V): H 7.097 7.097 7.283 -0.186 RESID 122 (M): N 117.852 117.852 114.832 3.020 RESID 122 (M): HA 4.333 4.333 4.650 -0.317 RESID 122 (M): CA 55.687 55.687 54.603 1.084 RESID 122 (M): CB 32.405 32.405 33.443 -1.038 RESID 122 (M): H 7.422 7.422 7.565 -0.143 N HA C CA CB H RESID 19 (T): 0.282 -0.074 ----- 0.638 -0.058 -0.163 RESID 20 (T): 2.144 0.057 ----- -0.442 -0.352 -0.040 RESID 21 (V): 0.943 -0.475 ----- 1.254 -0.030 1.153 RESID 22 (A): 5.567 -0.233 ----- 1.778 -0.308 0.843 RESID 23 (S): 0.613 -0.215 ----- 0.145 -1.272 0.632 RESID 24 (T): -2.136 0.229 ----- -1.047 0.360 0.329 RESID 25 (T): -0.675 -0.190 ----- 1.201 0.174 -0.081 RESID 26 (S): 0.529 0.024 ----- 0.687 -0.253 -0.629 RESID 27 (R): 4.170 -0.279 ----- 1.822 -1.088 0.191 RESID 28 (L): -0.575 -0.404 ----- -0.376 1.464 0.566 RESID 29 (S): -2.966 0.005 ----- -0.398 0.887 -0.710 RESID 30 (T): -1.980 -0.026 ----- 0.891 1.577 0.168 RESID 31 (A): 1.239 0.138 ----- 0.162 -0.179 0.280 RESID 32 (E): -0.581 0.016 ----- 0.964 -0.758 1.127 RESID 33 (A): 1.078 -0.025 ----- 0.570 1.480 -0.260 RESID 34 (S): -1.294 -0.072 ----- 1.087 ----- 0.235 RESID 35 (S): -1.474 0.084 ----- 0.100 -0.110 -0.021 RESID 36 (R): 1.233 0.010 ----- 1.210 0.894 0.048 RESID 37 (I): 1.823 -0.197 ----- 0.050 1.216 0.393 RESID 38 (S): -0.382 0.098 ----- 0.947 ----- 0.676 RESID 39 (T): -0.583 -0.241 ----- 0.662 -0.115 0.289 RESID 40 (A): 3.316 -0.001 ----- 0.866 -0.064 0.708 RESID 41 (A): -3.118 -0.111 ----- 1.077 -0.780 0.270 RESID 42 (S): -3.859 -0.630 ----- -0.659 -0.545 -0.734 RESID 43 (T): 0.764 -0.452 ----- 2.099 -0.178 0.272 RESID 44 (L): -2.634 -0.092 ----- -0.083 0.073 0.112 RESID 45 (V): -0.286 0.340 ----- 0.395 1.591 -0.664 RESID 46 (S): 0.143 0.058 ----- -0.974 0.204 0.018 RESID 47 (G): 6.383 ----- ----- 1.107 ----- 0.840 RESID 48 (G): -1.782 ----- ----- -0.386 ----- 0.188 RESID 49 (Y): 0.790 0.261 ----- 0.305 2.221 0.015 RESID 50 (L): -3.364 -0.511 ----- 0.072 -0.030 0.320 RESID 51 (N): 2.923 -0.009 ----- -1.432 -2.212 0.641 RESID 52 (T): -3.944 -0.421 ----- 1.461 -0.820 -0.345 RESID 53 (A): 1.218 -0.057 ----- 0.425 -0.717 0.256 RESID 54 (A): -1.169 -0.073 ----- -0.173 -0.563 -0.277 RESID 55 (L): -3.387 -0.021 ----- 0.043 0.871 -0.257 RESID 56 (P): ----- -0.154 ----- 1.865 -0.700 ----- RESID 57 (S): -3.994 -0.144 ----- -0.195 -0.557 -0.352 RESID 58 (V): 3.097 0.063 ----- 0.059 0.673 -0.591 RESID 59 (I): -0.409 -0.299 ----- 0.862 0.212 0.699 RESID 60 (A): -0.971 -0.112 ----- 0.929 0.416 0.666 RESID 61 (D): -0.591 0.053 ----- 0.375 0.092 0.707 RESID 62 (L): 0.234 0.036 ----- 0.945 1.524 0.733 RESID 63 (F): 1.469 -0.454 ----- 1.146 0.752 0.823 RESID 64 (A): 0.514 0.036 ----- 0.464 0.047 0.314 RESID 65 (Q): -1.043 0.090 ----- 0.145 1.110 0.087 RESID 66 (V): 2.507 -0.593 ----- 2.604 -0.560 1.092 RESID 67 (G): 0.003 ----- ----- 0.590 ----- 0.157 RESID 68 (A): -0.577 -0.229 ----- 0.221 0.334 0.160 RESID 69 (S): -3.724 0.053 ----- -0.351 0.812 -0.179 RESID 70 (S): -0.394 -0.010 ----- -0.927 0.017 -0.545 RESID 71 (P): ----- -0.118 ----- -0.030 -0.429 ----- RESID 72 (G): 3.172 ----- ----- 1.610 ----- 0.368 RESID 73 (V): -1.818 -0.040 ----- 0.996 -1.973 -0.116 RESID 74 (S): 5.143 -0.233 ----- 0.951 0.719 0.656 RESID 75 (D): -2.822 -0.040 ----- -0.518 -0.418 -0.278 RESID 76 (S): -1.021 -0.187 ----- 1.024 -0.447 0.139 RESID 77 (E): -0.177 -0.316 ----- 1.112 -1.156 -0.895 RESID 78 (V): 0.460 -0.391 ----- 1.644 -0.565 0.115 RESID 79 (L): -3.000 -0.489 ----- 0.508 0.498 0.642 RESID 80 (I): 1.253 -0.408 ----- 3.366 1.639 -0.037 RESID 81 (Q): 1.340 -0.591 ----- 0.571 -0.190 1.225 RESID 82 (V): -2.680 -0.559 ----- 0.999 -0.093 0.932 RESID 83 (L): -0.307 -0.384 ----- 0.117 1.880 0.549 RESID 84 (L): -1.501 -0.149 ----- 0.415 1.924 1.255 RESID 85 (E): 5.432 -0.336 ----- 2.243 -0.966 0.692 RESID 86 (I): 0.836 -0.002 ----- -0.533 -1.297 1.091 RESID 87 (V): 2.487 -0.192 ----- 1.814 -0.073 1.243 RESID 88 (S): -1.008 -0.099 ----- 1.959 ----- 0.301 RESID 89 (S): 0.671 -0.309 ----- 2.344 0.305 0.553 RESID 90 (L): -0.894 -0.103 ----- 0.071 1.779 0.125 RESID 91 (I): 0.913 -0.032 ----- -0.972 -0.000 0.204 RESID 92 (H): 3.300 -0.144 ----- 2.042 1.492 0.621 RESID 93 (I): -1.576 -0.096 ----- 1.822 1.149 0.982 RESID 94 (L): 2.298 -0.026 ----- 0.553 1.279 0.977 RESID 95 (S): 3.330 0.156 ----- 1.530 -0.029 0.497 RESID 96 (S): 1.745 0.264 ----- -1.220 0.451 -0.485 RESID 97 (S): -4.636 0.553 ----- -0.710 1.715 -0.410 RESID 98 (S): 1.557 0.262 ----- -1.427 0.706 0.062 RESID 99 (V): 9.663 0.401 ----- -0.404 1.129 0.556 RESID 100 (G): 7.943 ----- ----- -0.205 ----- -0.467 RESID 101 (Q): -1.418 -0.328 ----- 0.393 -1.332 -0.194 RESID 102 (V): 3.441 -0.940 ----- 0.578 -0.809 -0.233 RESID 103 (D): 1.614 -0.090 ----- -1.012 -1.490 0.212 RESID 104 (F): 1.473 -0.056 ----- 2.595 -1.123 -0.402 RESID 105 (S): 0.956 0.292 ----- 1.037 1.752 0.481 RESID 106 (S): -1.250 0.302 ----- -2.190 -0.448 -0.480 RESID 107 (V): -4.778 -0.686 ----- -0.875 1.587 -0.114 RESID 108 (G): 2.107 ----- ----- -0.574 ----- 0.266 RESID 109 (S): 0.262 0.172 ----- 0.502 -0.438 0.525 RESID 110 (S): 3.311 0.179 ----- 1.712 -0.681 -0.584 RESID 111 (A): 1.118 0.168 ----- 0.008 0.304 -0.455 RESID 112 (A): -2.381 0.014 ----- 0.297 -0.325 0.432 RESID 113 (A): -1.205 0.133 ----- 0.004 -0.632 -0.613 RESID 114 (V): 3.176 -0.456 ----- 2.521 -0.065 0.167 RESID 115 (G): 1.078 ----- ----- 0.768 ----- 0.948 RESID 116 (Q): -0.086 -0.199 ----- 0.737 -0.291 0.799 RESID 117 (S): -0.987 -0.005 ----- 1.345 0.205 -0.030 RESID 118 (M): -3.654 0.251 ----- -2.369 1.119 -0.257 RESID 119 (Q): -1.479 -0.270 ----- 0.034 -0.157 -0.134 RESID 120 (V): 0.167 -0.045 ----- -0.452 0.565 -0.459 RESID 121 (V): -3.994 0.205 ----- -1.523 -0.370 -0.186 RESID 122 (M): 3.020 -0.317 ----- 1.084 -1.038 -0.143 DATA CS_STAT_INFO N RMS: 2.640 ppm Count: 103 Average Difference: -0.250 +/- 2.641 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 113 Average Difference: 0.071 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 105 Average Difference: -0.488 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 0.950 ppm Count: 94 Average Difference: -0.129 +/- 0.946 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 103 Average Difference: -0.202 +/- 0.517 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 18 (G): N 109.816 109.816 111.119 -1.303 RESID 18 (G): CA 47.611 47.611 47.331 0.280 RESID 18 (G): H 8.463 8.463 8.596 -0.133 RESID 19 (T): N 116.547 116.547 115.737 0.810 RESID 19 (T): HA 4.064 4.064 4.147 -0.083 RESID 19 (T): CA 65.908 65.908 65.337 0.571 RESID 19 (T): CB 68.470 68.470 68.690 -0.220 RESID 19 (T): H 8.029 8.029 8.134 -0.105 RESID 20 (T): N 120.442 120.442 116.720 3.722 RESID 20 (T): HA 4.046 4.046 4.411 -0.365 RESID 20 (T): CA 66.353 66.353 66.296 0.057 RESID 20 (T): CB 68.386 68.386 68.673 -0.287 RESID 20 (T): H 7.786 7.786 8.005 -0.219 RESID 21 (V): N 123.898 123.898 122.530 1.368 RESID 21 (V): HA 3.417 3.417 3.902 -0.485 RESID 21 (V): CA 67.272 67.272 65.768 1.504 RESID 21 (V): CB 31.458 31.458 31.802 -0.344 RESID 21 (V): H 8.731 8.731 7.504 1.227 RESID 22 (A): N 125.683 125.683 120.004 5.679 RESID 22 (A): HA 4.046 4.046 4.355 -0.309 RESID 22 (A): CA 55.965 55.965 53.948 2.017 RESID 22 (A): CB 18.174 18.174 18.189 -0.015 RESID 22 (A): H 8.386 8.386 7.567 0.819 RESID 23 (S): N 112.713 112.713 112.855 -0.142 RESID 23 (S): HA 4.190 4.190 4.390 -0.200 RESID 23 (S): CA 61.522 61.522 60.518 1.004 RESID 23 (S): CB 62.983 62.983 63.332 -0.349 RESID 23 (S): H 8.044 8.044 7.528 0.516 RESID 24 (T): N 112.668 112.668 114.458 -1.790 RESID 24 (T): HA 4.471 4.471 4.253 0.218 RESID 24 (T): CA 64.543 64.543 65.628 -1.085 RESID 24 (T): CB 69.333 69.333 69.176 0.157 RESID 24 (T): H 8.269 8.269 7.941 0.328 RESID 25 (T): N 114.255 114.255 114.340 -0.085 RESID 25 (T): HA 3.950 3.950 4.049 -0.099 RESID 25 (T): CA 66.576 66.576 65.797 0.779 RESID 25 (T): CB 68.414 68.414 68.563 -0.149 RESID 25 (T): H 8.317 8.317 8.003 0.314 RESID 26 (S): N 118.135 118.135 117.773 0.362 RESID 26 (S): HA 4.321 4.321 4.296 0.025 RESID 26 (S): CA 61.925 61.925 61.064 0.861 RESID 26 (S): CB 62.816 62.816 62.794 0.022 RESID 26 (S): H 7.622 7.622 8.520 -0.898 RESID 27 (R): N 123.397 123.397 119.679 3.718 RESID 27 (R): HA 4.082 4.082 4.342 -0.260 RESID 27 (R): CA 59.474 59.474 57.292 2.182 RESID 27 (R): CB 29.008 29.008 30.329 -1.321 RESID 27 (R): H 7.822 7.822 7.400 0.422 RESID 28 (L): N 119.406 119.406 120.498 -1.092 RESID 28 (L): HA 3.818 3.818 4.178 -0.360 RESID 28 (L): CA 56.578 56.578 56.748 -0.170 RESID 28 (L): CB 43.378 43.378 42.239 1.139 RESID 28 (L): H 8.098 8.098 7.879 0.219 RESID 29 (S): N 109.586 109.586 110.884 -1.298 RESID 29 (S): HA 4.507 4.507 4.453 0.054 RESID 29 (S): CA 58.611 58.611 58.647 -0.035 RESID 29 (S): CB 64.320 64.320 63.409 0.911 RESID 29 (S): H 7.121 7.121 7.762 -0.641 RESID 30 (T): N 111.114 111.114 113.083 -1.969 RESID 30 (T): HA 4.465 4.465 4.614 -0.149 RESID 30 (T): CA 61.312 61.312 60.402 0.910 RESID 30 (T): CB 73.148 73.148 71.331 1.817 RESID 30 (T): H 7.399 7.399 7.306 0.093 RESID 31 (A): N 125.940 125.940 124.077 1.863 RESID 31 (A): HA 4.118 4.118 4.008 0.110 RESID 31 (A): CA 55.130 55.130 55.167 -0.037 RESID 31 (A): CB 18.230 18.230 18.412 -0.182 RESID 31 (A): H 9.066 9.066 8.768 0.298 RESID 32 (E): N 118.148 118.148 118.742 -0.594 RESID 32 (E): HA 3.986 3.986 3.968 0.018 RESID 32 (E): CA 60.659 60.659 59.715 0.944 RESID 32 (E): CB 28.673 28.673 29.396 -0.723 RESID 32 (E): H 9.041 9.041 8.060 0.981 RESID 33 (A): N 122.626 122.626 121.779 0.847 RESID 33 (A): HA 3.992 3.992 4.278 -0.286 RESID 33 (A): CA 55.548 55.548 54.803 0.745 RESID 33 (A): CB 19.539 19.539 18.375 1.164 RESID 33 (A): H 7.393 7.393 7.610 -0.217 RESID 34 (S): N 113.076 113.076 114.715 -1.639 RESID 34 (S): HA 3.986 3.986 3.944 0.042 RESID 34 (S): CA 63.230 63.230 62.389 0.841 RESID 34 (S): H 7.924 7.924 7.644 0.280 RESID 35 (S): N 116.040 116.040 117.261 -1.221 RESID 35 (S): HA 4.196 4.196 4.074 0.122 RESID 35 (S): CA 62.009 62.009 61.664 0.345 RESID 35 (S): CB 62.928 62.928 63.027 -0.099 RESID 35 (S): H 7.862 7.862 7.926 -0.064 RESID 36 (R): N 122.686 122.686 120.925 1.761 RESID 36 (R): HA 3.974 3.974 3.984 -0.010 RESID 36 (R): CA 60.923 60.923 59.649 1.274 RESID 36 (R): CB 31.152 31.152 30.192 0.960 RESID 36 (R): H 7.672 7.672 7.705 -0.033 RESID 37 (I): N 120.723 120.723 119.466 1.257 RESID 37 (I): HA 3.507 3.507 3.700 -0.193 RESID 37 (I): CA 65.351 65.351 65.512 -0.161 RESID 37 (I): CB 39.005 39.005 37.878 1.127 RESID 37 (I): H 8.765 8.765 8.199 0.566 RESID 38 (S): N 115.092 115.092 115.606 -0.514 RESID 38 (S): HA 4.046 4.046 3.972 0.074 RESID 38 (S): CA 62.824 62.824 62.154 0.670 RESID 38 (S): H 8.497 8.497 7.835 0.662 RESID 39 (T): N 117.670 117.670 118.220 -0.550 RESID 39 (T): HA 3.830 3.830 4.106 -0.276 RESID 39 (T): CA 66.827 66.827 66.120 0.707 RESID 39 (T): CB 68.609 68.609 68.739 -0.130 RESID 39 (T): H 7.994 7.994 7.731 0.263 RESID 40 (A): N 126.493 126.493 123.199 3.294 RESID 40 (A): HA 3.974 3.974 3.983 -0.009 RESID 40 (A): CA 55.965 55.965 55.070 0.895 RESID 40 (A): CB 18.174 18.174 18.228 -0.054 RESID 40 (A): H 8.582 8.582 8.075 0.507 RESID 41 (A): N 117.430 117.430 121.105 -3.675 RESID 41 (A): HA 3.992 3.992 4.098 -0.106 RESID 41 (A): CA 55.659 55.659 54.661 0.998 RESID 41 (A): CB 18.091 18.091 18.891 -0.800 RESID 41 (A): H 8.569 8.569 8.474 0.095 RESID 42 (S): N 109.526 109.526 113.011 -3.485 RESID 42 (S): HA 3.531 3.531 4.142 -0.611 RESID 42 (S): CA 61.062 61.062 61.539 -0.477 RESID 42 (S): CB 62.510 62.510 63.241 -0.731 RESID 42 (S): H 7.819 7.819 8.480 -0.661 RESID 43 (T): N 117.562 117.562 116.137 1.425 RESID 43 (T): HA 3.920 3.920 4.244 -0.324 RESID 43 (T): CA 66.381 66.381 64.862 1.519 RESID 43 (T): CB 68.692 68.692 68.993 -0.300 RESID 43 (T): H 7.928 7.928 7.593 0.335 RESID 44 (L): N 119.551 119.551 122.619 -3.068 RESID 44 (L): HA 4.010 4.010 4.061 -0.051 RESID 44 (L): CA 57.776 57.776 57.860 -0.084 RESID 44 (L): CB 42.849 42.849 42.580 0.270 RESID 44 (L): H 7.859 7.859 7.697 0.162 RESID 45 (V): N 108.675 108.675 109.237 -0.562 RESID 45 (V): HA 5.052 5.052 4.663 0.389 RESID 45 (V): CA 60.004 60.004 59.726 0.278 RESID 45 (V): CB 32.238 32.238 31.716 0.522 RESID 45 (V): H 7.091 7.091 7.668 -0.577 RESID 46 (S): N 119.647 119.647 118.132 1.515 RESID 46 (S): HA 4.399 4.399 4.174 0.225 RESID 46 (S): CA 60.087 60.087 60.972 -0.885 RESID 46 (S): CB 63.568 63.568 62.873 0.695 RESID 46 (S): H 7.683 7.683 7.659 0.024 RESID 47 (G): N 113.261 113.261 108.675 4.586 RESID 47 (G): CA 45.968 45.968 46.072 -0.103 RESID 47 (G): H 9.021 9.021 8.619 0.402 RESID 48 (G): N 106.767 106.767 104.476 2.291 RESID 48 (G): CA 45.188 45.188 44.708 0.480 RESID 48 (G): H 8.377 8.377 8.027 0.350 RESID 49 (Y): N 115.928 115.928 115.190 0.738 RESID 49 (Y): HA 4.783 4.783 4.773 0.010 RESID 49 (Y): CA 55.492 55.492 54.741 0.751 RESID 49 (Y): CB 40.983 40.983 38.608 2.375 RESID 49 (Y): H 7.172 7.172 7.083 0.089 RESID 50 (L): N 121.178 121.178 124.245 -3.067 RESID 50 (L): HA 4.411 4.411 4.814 -0.403 RESID 50 (L): CA 55.408 55.408 55.334 0.074 RESID 50 (L): CB 41.927 41.927 41.840 0.087 RESID 50 (L): H 8.778 8.778 8.531 0.247 RESID 51 (N): N 127.388 127.388 125.492 1.896 RESID 51 (N): HA 5.112 5.112 5.093 0.019 RESID 51 (N): CA 50.730 50.730 52.173 -1.443 RESID 51 (N): CB 37.891 37.891 40.392 -2.501 RESID 51 (N): H 8.889 8.889 8.255 0.634 RESID 52 (T): N 116.910 116.910 122.056 -5.146 RESID 52 (T): HA 3.596 3.596 4.061 -0.465 RESID 52 (T): CA 66.088 66.088 64.778 1.310 RESID 52 (T): CB 67.968 67.968 68.404 -0.437 RESID 52 (T): H 8.487 8.487 8.878 -0.391 RESID 53 (A): N 123.549 123.549 122.155 1.394 RESID 53 (A): HA 4.220 4.220 4.279 -0.059 RESID 53 (A): CA 54.072 54.072 53.734 0.338 RESID 53 (A): CB 18.091 18.091 18.717 -0.626 RESID 53 (A): H 8.196 8.196 8.195 0.001 RESID 54 (A): N 117.819 117.819 118.764 -0.945 RESID 54 (A): HA 4.429 4.429 4.528 -0.099 RESID 54 (A): CA 52.345 52.345 52.389 -0.044 RESID 54 (A): CB 19.511 19.511 20.193 -0.682 RESID 54 (A): H 7.453 7.453 7.710 -0.257 RESID 55 (L): N 118.839 118.839 122.211 -3.372 RESID 55 (L): HA 4.076 4.076 4.083 -0.007 RESID 55 (L): CA 60.143 60.143 60.128 0.015 RESID 55 (L): CB 40.147 40.147 39.255 0.892 RESID 55 (L): H 7.542 7.542 7.788 -0.246 RESID 56 (P): HA 4.226 4.226 4.331 -0.105 RESID 56 (P): CA 67.189 67.189 65.461 1.728 RESID 56 (P): CB 30.456 30.456 31.041 -0.585 RESID 57 (S): N 111.792 111.792 115.579 -3.787 RESID 57 (S): HA 4.178 4.178 4.365 -0.187 RESID 57 (S): CA 61.814 61.814 61.949 -0.135 RESID 57 (S): CB 62.900 62.900 63.363 -0.463 RESID 57 (S): H 7.464 7.464 7.774 -0.310 RESID 58 (V): N 123.061 123.061 120.274 2.787 RESID 58 (V): HA 3.800 3.800 3.802 -0.002 RESID 58 (V): CA 66.576 66.576 65.573 1.003 RESID 58 (V): CB 32.155 32.155 30.423 1.732 RESID 58 (V): H 7.947 7.947 8.542 -0.595 RESID 59 (I): N 119.546 119.546 120.537 -0.991 RESID 59 (I): HA 3.429 3.429 3.697 -0.268 RESID 59 (I): CA 66.130 66.130 65.449 0.681 RESID 59 (I): CB 37.641 37.641 37.095 0.546 RESID 59 (I): H 8.373 8.373 7.638 0.735 RESID 60 (A): N 120.585 120.585 121.145 -0.560 RESID 60 (A): HA 3.908 3.908 4.041 -0.133 RESID 60 (A): CA 55.826 55.826 54.812 1.014 RESID 60 (A): CB 18.536 18.536 18.174 0.361 RESID 60 (A): H 8.329 8.329 7.616 0.713 RESID 61 (D): N 119.393 119.393 119.929 -0.536 RESID 61 (D): HA 4.525 4.525 4.459 0.066 RESID 61 (D): CA 57.441 57.441 57.003 0.438 RESID 61 (D): CB 40.983 40.983 40.869 0.114 RESID 61 (D): H 8.292 8.292 7.632 0.660 RESID 62 (L): N 120.124 120.124 119.285 0.839 RESID 62 (L): HA 3.980 3.980 3.944 0.036 RESID 62 (L): CA 58.973 58.973 58.093 0.881 RESID 62 (L): CB 43.238 43.238 41.718 1.520 RESID 62 (L): H 8.480 8.480 7.854 0.626 RESID 63 (F): N 119.683 119.683 118.397 1.286 RESID 63 (F): HA 3.746 3.746 4.264 -0.518 RESID 63 (F): CA 62.343 62.343 60.190 2.153 RESID 63 (F): CB 39.897 39.897 38.994 0.903 RESID 63 (F): H 8.862 8.862 7.971 0.891 RESID 64 (A): N 121.095 121.095 121.034 0.061 RESID 64 (A): HA 4.094 4.094 3.985 0.109 RESID 64 (A): CA 55.146 55.146 54.856 0.290 RESID 64 (A): CB 18.536 18.536 18.461 0.075 RESID 64 (A): H 7.992 7.992 7.768 0.224 RESID 65 (Q): N 117.555 117.555 118.165 -0.610 RESID 65 (Q): HA 4.040 4.040 3.994 0.046 RESID 65 (Q): CA 59.363 59.363 59.270 0.093 RESID 65 (Q): CB 30.122 30.122 28.537 1.585 RESID 65 (Q): H 8.427 8.427 8.054 0.373 RESID 66 (V): N 121.105 121.105 115.709 5.396 RESID 66 (V): HA 3.261 3.261 3.855 -0.594 RESID 66 (V): CA 67.216 67.216 65.269 1.947 RESID 66 (V): CB 30.846 30.846 30.582 0.264 RESID 66 (V): H 9.233 9.233 7.875 1.358 RESID 67 (G): N 106.747 106.747 106.626 0.121 RESID 67 (G): CA 47.360 47.360 46.386 0.974 RESID 67 (G): H 7.921 7.921 7.815 0.106 RESID 68 (A): N 121.263 121.263 122.276 -1.013 RESID 68 (A): HA 4.130 4.130 4.465 -0.335 RESID 68 (A): CA 54.322 54.322 53.812 0.510 RESID 68 (A): CB 18.759 18.759 18.599 0.160 RESID 68 (A): H 7.681 7.681 7.572 0.109 RESID 69 (S): N 110.165 110.165 114.786 -4.621 RESID 69 (S): HA 4.489 4.489 4.417 0.072 RESID 69 (S): CA 59.224 59.224 59.757 -0.533 RESID 69 (S): CB 64.626 64.626 64.179 0.447 RESID 69 (S): H 7.444 7.444 7.778 -0.334 RESID 70 (S): N 116.277 116.277 117.414 -1.137 RESID 70 (S): HA 4.944 4.944 4.949 -0.005 RESID 70 (S): CA 55.016 55.016 56.125 -1.109 RESID 70 (S): CB 63.596 63.596 63.606 -0.010 RESID 70 (S): H 7.258 7.258 7.719 -0.461 RESID 71 (P): HA 4.399 4.399 4.480 -0.081 RESID 71 (P): CA 63.847 63.847 63.592 0.255 RESID 71 (P): CB 31.486 31.486 32.192 -0.706 RESID 72 (G): N 110.119 110.119 107.136 2.983 RESID 72 (G): CA 45.968 45.968 44.256 1.712 RESID 72 (G): H 8.754 8.754 8.202 0.552 RESID 73 (V): N 118.846 118.846 119.956 -1.110 RESID 73 (V): HA 4.178 4.178 4.137 0.041 RESID 73 (V): CA 61.702 61.702 61.523 0.179 RESID 73 (V): CB 32.322 32.322 33.841 -1.519 RESID 73 (V): H 7.162 7.162 7.267 -0.105 RESID 74 (S): N 122.172 122.172 117.976 4.196 RESID 74 (S): HA 4.345 4.345 4.679 -0.334 RESID 74 (S): CA 58.555 58.555 57.241 1.314 RESID 74 (S): CB 65.128 65.128 65.064 0.064 RESID 74 (S): H 8.819 8.819 8.129 0.690 RESID 75 (D): N 121.814 121.814 124.284 -2.470 RESID 75 (D): HA 4.328 4.328 4.433 -0.105 RESID 75 (D): CA 57.623 57.623 57.743 -0.120 RESID 75 (D): CB 40.481 40.481 40.608 -0.127 RESID 75 (D): H 8.863 8.863 9.133 -0.270 RESID 76 (S): N 113.630 113.630 114.059 -0.429 RESID 76 (S): HA 4.046 4.046 4.338 -0.292 RESID 76 (S): CA 62.426 62.426 61.202 1.224 RESID 76 (S): CB 62.677 62.677 63.057 -0.380 RESID 76 (S): H 8.258 8.258 8.167 0.091 RESID 77 (E): N 122.877 122.877 122.383 0.494 RESID 77 (E): HA 3.746 3.746 4.034 -0.288 RESID 77 (E): CA 60.421 60.421 59.598 0.823 RESID 77 (E): CB 28.089 28.089 29.408 -1.319 RESID 77 (E): H 7.580 7.580 8.232 -0.652 RESID 78 (V): N 119.972 119.972 118.978 0.994 RESID 78 (V): HA 3.273 3.273 3.741 -0.468 RESID 78 (V): CA 67.467 67.467 65.775 1.692 RESID 78 (V): CB 31.041 31.041 31.759 -0.718 RESID 78 (V): H 8.160 8.160 8.011 0.149 RESID 79 (L): N 118.032 118.032 121.211 -3.179 RESID 79 (L): HA 3.998 3.998 4.366 -0.368 RESID 79 (L): CA 58.500 58.500 57.973 0.527 RESID 79 (L): CB 42.180 42.180 41.644 0.536 RESID 79 (L): H 7.972 7.972 7.359 0.613 RESID 80 (I): N 118.839 118.839 117.542 1.297 RESID 80 (I): HA 3.363 3.363 3.758 -0.395 RESID 80 (I): CA 66.771 66.771 63.342 3.429 RESID 80 (I): CB 37.891 37.891 36.321 1.570 RESID 80 (I): H 8.087 8.087 7.979 0.108 RESID 81 (Q): N 120.371 120.371 118.746 1.625 RESID 81 (Q): HA 3.573 3.573 4.088 -0.515 RESID 81 (Q): CA 59.836 59.836 59.302 0.534 RESID 81 (Q): CB 28.451 28.451 28.711 -0.260 RESID 81 (Q): H 8.540 8.540 7.406 1.134 RESID 82 (V): N 117.586 117.586 120.175 -2.589 RESID 82 (V): HA 3.327 3.327 3.794 -0.467 RESID 82 (V): CA 67.105 67.105 66.663 0.442 RESID 82 (V): CB 31.681 31.681 32.027 -0.346 RESID 82 (V): H 8.542 8.542 7.557 0.985 RESID 83 (L): N 117.549 117.549 117.850 -0.301 RESID 83 (L): HA 3.980 3.980 4.297 -0.317 RESID 83 (L): CA 58.360 58.360 58.211 0.149 RESID 83 (L): CB 42.626 42.626 40.923 1.703 RESID 83 (L): H 8.290 8.290 7.730 0.560 RESID 84 (L): N 119.869 119.869 121.516 -1.647 RESID 84 (L): HA 3.914 3.914 4.148 -0.234 RESID 84 (L): CA 58.444 58.444 58.029 0.415 RESID 84 (L): CB 42.793 42.793 40.775 2.018 RESID 84 (L): H 8.842 8.842 7.583 1.259 RESID 85 (E): N 124.649 124.649 119.052 5.597 RESID 85 (E): HA 3.752 3.752 4.103 -0.351 RESID 85 (E): CA 61.591 61.591 59.133 2.458 RESID 85 (E): CB 28.618 28.618 29.670 -1.052 RESID 85 (E): H 8.559 8.559 7.986 0.573 RESID 86 (I): N 122.100 122.100 120.633 1.467 RESID 86 (I): HA 3.741 3.741 3.774 -0.033 RESID 86 (I): CA 65.100 65.100 65.465 -0.365 RESID 86 (I): CB 36.805 36.805 38.043 -1.238 RESID 86 (I): H 8.721 8.721 7.718 1.003 RESID 87 (V): N 121.777 121.777 119.767 2.010 RESID 87 (V): HA 3.333 3.333 3.656 -0.323 RESID 87 (V): CA 68.497 68.497 66.174 2.323 RESID 87 (V): CB 31.486 31.486 31.040 0.446 RESID 87 (V): H 9.057 9.057 7.709 1.348 RESID 88 (S): N 114.460 114.460 115.002 -0.542 RESID 88 (S): HA 3.992 3.992 4.174 -0.182 RESID 88 (S): CA 63.986 63.986 62.266 1.720 RESID 88 (S): H 8.231 8.231 7.933 0.298 RESID 89 (S): N 119.006 119.006 118.458 0.548 RESID 89 (S): HA 4.058 4.058 4.254 -0.196 RESID 89 (S): CA 63.735 63.735 62.065 1.671 RESID 89 (S): CB 63.735 63.735 63.370 0.366 RESID 89 (S): H 8.345 8.345 7.634 0.711 RESID 90 (L): N 120.763 120.763 120.731 0.032 RESID 90 (L): HA 4.004 4.004 3.988 0.016 RESID 90 (L): CA 57.998 57.998 58.201 -0.203 RESID 90 (L): CB 43.044 43.044 40.823 2.221 RESID 90 (L): H 8.107 8.107 7.910 0.197 RESID 91 (I): N 119.966 119.966 119.293 0.673 RESID 91 (I): HA 3.693 3.693 3.649 0.044 RESID 91 (I): CA 63.485 63.485 64.639 -1.154 RESID 91 (I): CB 36.388 36.388 36.367 0.021 RESID 91 (I): H 8.848 8.848 8.599 0.249 RESID 92 (H): N 122.350 122.350 118.449 3.901 RESID 92 (H): HA 4.178 4.178 4.360 -0.182 RESID 92 (H): CA 61.619 61.619 59.463 2.156 RESID 92 (H): CB 31.180 31.180 29.707 1.473 RESID 92 (H): H 8.449 8.449 7.896 0.553 RESID 93 (I): N 116.982 116.982 118.989 -2.007 RESID 93 (I): HA 3.435 3.435 3.449 -0.014 RESID 93 (I): CA 65.434 65.434 63.860 1.574 RESID 93 (I): CB 39.479 39.479 38.248 1.231 RESID 93 (I): H 8.027 8.027 7.406 0.621 RESID 94 (L): N 121.958 121.958 120.247 1.711 RESID 94 (L): HA 3.908 3.908 3.885 0.023 RESID 94 (L): CA 58.110 58.110 57.831 0.279 RESID 94 (L): CB 42.737 42.737 41.270 1.467 RESID 94 (L): H 8.731 8.731 8.162 0.569 RESID 95 (S): N 116.100 116.100 112.753 3.347 RESID 95 (S): HA 4.351 4.351 4.204 0.147 RESID 95 (S): CA 62.148 62.148 60.444 1.704 RESID 95 (S): CB 63.485 63.485 63.508 -0.023 RESID 95 (S): H 8.324 8.324 7.826 0.498 RESID 96 (S): N 115.637 115.637 114.443 1.194 RESID 96 (S): HA 4.777 4.777 4.514 0.263 RESID 96 (S): CA 57.414 57.414 58.720 -1.306 RESID 96 (S): CB 64.432 64.432 64.255 0.177 RESID 96 (S): H 7.148 7.148 7.463 -0.315 RESID 97 (S): N 114.673 114.673 119.361 -4.688 RESID 97 (S): HA 5.016 5.016 4.401 0.615 RESID 97 (S): CA 58.555 58.555 59.251 -0.696 RESID 97 (S): CB 65.518 65.518 63.887 1.631 RESID 97 (S): H 7.220 7.220 7.579 -0.359 RESID 98 (S): N 117.029 117.029 114.968 2.061 RESID 98 (S): HA 4.812 4.812 4.618 0.194 RESID 98 (S): CA 56.606 56.606 58.367 -1.760 RESID 98 (S): CB 63.986 63.986 63.790 0.196 RESID 98 (S): H 8.509 8.509 8.473 0.036 RESID 99 (V): N 129.588 129.588 118.975 10.613 RESID 99 (V): HA 4.028 4.028 3.552 0.476 RESID 99 (V): CA 63.485 63.485 63.903 -0.418 RESID 99 (V): CB 32.043 32.043 31.381 0.662 RESID 99 (V): H 8.816 8.816 8.106 0.710 RESID 100 (G): N 117.022 117.022 107.922 9.100 RESID 100 (G): CA 44.575 44.575 44.625 -0.050 RESID 100 (G): H 7.721 7.721 8.173 -0.452 RESID 101 (Q): N 121.790 121.790 122.680 -0.890 RESID 101 (Q): HA 4.244 4.244 4.613 -0.369 RESID 101 (Q): CA 55.436 55.436 55.213 0.223 RESID 101 (Q): CB 27.949 27.949 29.571 -1.622 RESID 101 (Q): H 8.307 8.307 8.408 -0.101 RESID 102 (V): N 126.466 126.466 121.548 4.918 RESID 102 (V): HA 3.513 3.513 4.484 -0.971 RESID 102 (V): CA 62.120 62.120 61.117 1.003 RESID 102 (V): CB 32.767 32.767 34.070 -1.303 RESID 102 (V): H 7.934 7.934 8.315 -0.381 RESID 103 (D): N 125.676 125.676 125.340 0.336 RESID 103 (D): HA 4.705 4.705 4.898 -0.193 RESID 103 (D): CA 52.094 52.094 53.316 -1.222 RESID 103 (D): CB 40.426 40.426 42.438 -2.012 RESID 103 (D): H 8.504 8.504 8.410 0.094 RESID 104 (F): N 125.083 125.083 125.462 -0.379 RESID 104 (F): HA 4.196 4.196 4.283 -0.087 RESID 104 (F): CA 60.895 60.895 58.919 1.976 RESID 104 (F): CB 38.226 38.226 39.333 -1.107 RESID 104 (F): H 8.586 8.586 8.916 -0.330 RESID 105 (S): N 115.340 115.340 113.869 1.471 RESID 105 (S): HA 4.483 4.483 4.260 0.223 RESID 105 (S): CA 60.616 60.616 59.199 1.417 RESID 105 (S): CB 63.958 63.958 62.529 1.429 RESID 105 (S): H 8.697 8.697 8.219 0.478 RESID 106 (S): N 114.940 114.940 114.571 0.369 RESID 106 (S): HA 4.869 4.869 4.666 0.203 RESID 106 (S): CA 57.298 57.298 57.818 -0.520 RESID 106 (S): CB 63.540 63.540 63.758 -0.218 RESID 106 (S): H 7.251 7.251 7.550 -0.299 RESID 107 (V): N 115.164 115.164 119.928 -4.764 RESID 107 (V): HA 3.154 3.154 3.658 -0.504 RESID 107 (V): CA 63.513 63.513 65.834 -2.321 RESID 107 (V): CB 31.681 31.681 30.983 0.699 RESID 107 (V): H 7.046 7.046 7.213 -0.167 RESID 108 (G): N 109.873 109.873 107.465 2.408 RESID 108 (G): CA 46.942 46.942 47.442 -0.500 RESID 108 (G): H 8.902 8.902 8.557 0.345 RESID 109 (S): N 117.265 117.265 117.134 0.131 RESID 109 (S): HA 4.381 4.381 4.282 0.099 RESID 109 (S): CA 61.591 61.591 60.909 0.682 RESID 109 (S): CB 62.677 62.677 62.876 -0.199 RESID 109 (S): H 8.272 8.272 7.722 0.550 RESID 110 (S): N 122.459 122.459 118.545 3.914 RESID 110 (S): HA 4.345 4.345 4.083 0.262 RESID 110 (S): CA 62.983 62.983 62.375 0.608 RESID 110 (S): CB 62.148 62.148 63.067 -0.919 RESID 110 (S): H 7.388 7.388 7.700 -0.312 RESID 111 (A): N 124.155 124.155 122.602 1.553 RESID 111 (A): HA 4.309 4.309 4.183 0.126 RESID 111 (A): CA 54.657 54.657 54.663 -0.006 RESID 111 (A): CB 18.397 18.397 18.167 0.230 RESID 111 (A): H 7.955 7.955 8.320 -0.365 RESID 112 (A): N 118.477 118.477 121.104 -2.627 RESID 112 (A): HA 4.100 4.100 4.080 0.020 RESID 112 (A): CA 54.879 54.879 54.659 0.220 RESID 112 (A): CB 18.091 18.091 18.377 -0.286 RESID 112 (A): H 8.086 8.086 7.650 0.436 RESID 113 (A): N 120.688 120.688 121.417 -0.729 RESID 113 (A): HA 4.178 4.178 4.038 0.140 RESID 113 (A): CA 55.130 55.130 54.963 0.167 RESID 113 (A): CB 17.562 17.562 18.686 -1.124 RESID 113 (A): H 7.465 7.465 7.932 -0.467 RESID 114 (V): N 121.278 121.278 115.445 5.833 RESID 114 (V): HA 3.339 3.339 3.985 -0.646 RESID 114 (V): CA 67.690 67.690 63.997 3.693 RESID 114 (V): CB 31.208 31.208 30.741 0.467 RESID 114 (V): H 7.985 7.985 7.629 0.356 RESID 115 (G): N 107.544 107.544 107.098 0.446 RESID 115 (G): CA 47.722 47.722 47.065 0.657 RESID 115 (G): H 8.850 8.850 7.877 0.973 RESID 116 (Q): N 119.287 119.287 119.286 0.001 RESID 116 (Q): HA 4.070 4.070 4.193 -0.123 RESID 116 (Q): CA 58.667 58.667 58.087 0.580 RESID 116 (Q): CB 28.451 28.451 28.595 -0.144 RESID 116 (Q): H 8.502 8.502 7.652 0.850 RESID 117 (S): N 116.633 116.633 116.824 -0.191 RESID 117 (S): HA 4.129 4.129 4.163 -0.034 RESID 117 (S): CA 63.107 63.107 61.021 2.086 RESID 117 (S): CB 63.206 63.206 63.060 0.146 RESID 117 (S): H 7.851 7.851 7.581 0.270 RESID 118 (M): N 115.943 115.943 119.869 -3.926 RESID 118 (M): HA 4.363 4.363 4.119 0.244 RESID 118 (M): CA 55.102 55.102 57.160 -2.058 RESID 118 (M): CB 32.322 32.322 31.114 1.208 RESID 118 (M): H 7.536 7.536 7.739 -0.203 RESID 119 (Q): N 115.309 115.309 117.391 -2.082 RESID 119 (Q): HA 3.824 3.824 4.110 -0.286 RESID 119 (Q): CA 58.082 58.082 58.259 -0.177 RESID 119 (Q): CB 27.894 27.894 28.158 -0.264 RESID 119 (Q): H 7.535 7.535 7.584 -0.049 RESID 120 (V): N 114.558 114.558 115.445 -0.887 RESID 120 (V): HA 4.004 4.004 4.082 -0.078 RESID 120 (V): CA 64.348 64.348 64.173 0.175 RESID 120 (V): CB 31.820 31.820 31.778 0.042 RESID 120 (V): H 7.434 7.434 8.011 -0.577 RESID 121 (V): N 114.479 114.479 119.810 -5.331 RESID 121 (V): HA 3.920 3.920 3.738 0.182 RESID 121 (V): CA 62.761 62.761 64.531 -1.770 RESID 121 (V): CB 31.208 31.208 31.644 -0.436 RESID 121 (V): H 7.097 7.097 7.307 -0.210 RESID 122 (M): N 117.852 117.852 114.446 3.406 RESID 122 (M): HA 4.333 4.333 4.712 -0.379 RESID 122 (M): CA 55.687 55.687 55.089 0.598 RESID 122 (M): CB 32.405 32.405 32.923 -0.518 RESID 122 (M): H 7.422 7.422 7.698 -0.276 N HA C CA CB H RESID 19 (T): 0.810 -0.083 ----- 0.571 -0.220 -0.105 RESID 20 (T): 3.722 -0.365 ----- 0.057 -0.287 -0.219 RESID 21 (V): 1.368 -0.485 ----- 1.504 -0.344 1.227 RESID 22 (A): 5.679 -0.309 ----- 2.017 -0.015 0.819 RESID 23 (S): -0.142 -0.200 ----- 1.004 -0.349 0.516 RESID 24 (T): -1.790 0.218 ----- -1.085 0.157 0.328 RESID 25 (T): -0.085 -0.099 ----- 0.779 -0.149 0.314 RESID 26 (S): 0.362 0.025 ----- 0.861 0.022 -0.898 RESID 27 (R): 3.718 -0.260 ----- 2.182 -1.321 0.422 RESID 28 (L): -1.092 -0.360 ----- -0.170 1.139 0.219 RESID 29 (S): -1.298 0.054 ----- -0.035 0.911 -0.641 RESID 30 (T): -1.969 -0.149 ----- 0.910 1.817 0.093 RESID 31 (A): 1.863 0.110 ----- -0.037 -0.182 0.298 RESID 32 (E): -0.594 0.018 ----- 0.944 -0.723 0.981 RESID 33 (A): 0.847 -0.286 ----- 0.745 1.164 -0.217 RESID 34 (S): -1.639 0.042 ----- 0.841 ----- 0.280 RESID 35 (S): -1.221 0.122 ----- 0.345 -0.099 -0.064 RESID 36 (R): 1.761 -0.010 ----- 1.274 0.960 -0.033 RESID 37 (I): 1.257 -0.193 ----- -0.161 1.127 0.566 RESID 38 (S): -0.514 0.074 ----- 0.670 ----- 0.662 RESID 39 (T): -0.550 -0.276 ----- 0.707 -0.130 0.263 RESID 40 (A): 3.294 -0.009 ----- 0.895 -0.054 0.507 RESID 41 (A): -3.675 -0.106 ----- 0.998 -0.800 0.095 RESID 42 (S): -3.485 -0.611 ----- -0.477 -0.731 -0.661 RESID 43 (T): 1.425 -0.324 ----- 1.519 -0.300 0.335 RESID 44 (L): -3.068 -0.051 ----- -0.084 0.270 0.162 RESID 45 (V): -0.562 0.389 ----- 0.278 0.522 -0.577 RESID 46 (S): 1.515 0.225 ----- -0.885 0.695 0.024 RESID 47 (G): 4.586 ----- ----- -0.103 ----- 0.402 RESID 48 (G): 2.291 ----- ----- 0.480 ----- 0.350 RESID 49 (Y): 0.738 0.010 ----- 0.751 2.375 0.089 RESID 50 (L): -3.067 -0.403 ----- 0.074 0.087 0.247 RESID 51 (N): 1.896 0.019 ----- -1.443 -2.501 0.634 RESID 52 (T): -5.146 -0.465 ----- 1.310 -0.437 -0.391 RESID 53 (A): 1.394 -0.059 ----- 0.338 -0.626 0.001 RESID 54 (A): -0.945 -0.099 ----- -0.044 -0.682 -0.257 RESID 55 (L): -3.372 -0.007 ----- 0.015 0.892 -0.246 RESID 56 (P): ----- -0.105 ----- 1.728 -0.585 ----- RESID 57 (S): -3.787 -0.187 ----- -0.135 -0.463 -0.310 RESID 58 (V): 2.787 -0.002 ----- 1.003 1.732 -0.595 RESID 59 (I): -0.991 -0.268 ----- 0.681 0.546 0.735 RESID 60 (A): -0.560 -0.133 ----- 1.014 0.361 0.713 RESID 61 (D): -0.536 0.066 ----- 0.438 0.114 0.660 RESID 62 (L): 0.839 0.036 ----- 0.881 1.520 0.626 RESID 63 (F): 1.286 -0.518 ----- 2.153 0.903 0.891 RESID 64 (A): 0.061 0.109 ----- 0.290 0.075 0.224 RESID 65 (Q): -0.610 0.046 ----- 0.093 1.585 0.373 RESID 66 (V): 5.396 -0.594 ----- 1.947 0.264 1.358 RESID 67 (G): 0.121 ----- ----- 0.974 ----- 0.106 RESID 68 (A): -1.013 -0.335 ----- 0.510 0.160 0.109 RESID 69 (S): -4.621 0.072 ----- -0.533 0.447 -0.334 RESID 70 (S): -1.137 -0.005 ----- -1.109 -0.010 -0.461 RESID 71 (P): ----- -0.081 ----- 0.255 -0.706 ----- RESID 72 (G): 2.983 ----- ----- 1.712 ----- 0.552 RESID 73 (V): -1.110 0.041 ----- 0.179 -1.519 -0.105 RESID 74 (S): 4.196 -0.334 ----- 1.314 0.064 0.690 RESID 75 (D): -2.470 -0.105 ----- -0.120 -0.127 -0.270 RESID 76 (S): -0.429 -0.292 ----- 1.224 -0.380 0.091 RESID 77 (E): 0.494 -0.288 ----- 0.823 -1.319 -0.652 RESID 78 (V): 0.994 -0.468 ----- 1.692 -0.718 0.149 RESID 79 (L): -3.179 -0.368 ----- 0.527 0.536 0.613 RESID 80 (I): 1.297 -0.395 ----- 3.429 1.570 0.108 RESID 81 (Q): 1.625 -0.515 ----- 0.534 -0.260 1.134 RESID 82 (V): -2.589 -0.467 ----- 0.442 -0.346 0.985 RESID 83 (L): -0.301 -0.317 ----- 0.149 1.703 0.560 RESID 84 (L): -1.647 -0.234 ----- 0.415 2.018 1.259 RESID 85 (E): 5.597 -0.351 ----- 2.458 -1.052 0.573 RESID 86 (I): 1.467 -0.033 ----- -0.365 -1.238 1.003 RESID 87 (V): 2.010 -0.323 ----- 2.323 0.446 1.348 RESID 88 (S): -0.542 -0.182 ----- 1.720 ----- 0.298 RESID 89 (S): 0.548 -0.196 ----- 1.671 0.366 0.711 RESID 90 (L): 0.032 0.016 ----- -0.203 2.221 0.197 RESID 91 (I): 0.673 0.044 ----- -1.154 0.021 0.249 RESID 92 (H): 3.901 -0.182 ----- 2.156 1.473 0.553 RESID 93 (I): -2.007 -0.014 ----- 1.574 1.231 0.621 RESID 94 (L): 1.711 0.023 ----- 0.279 1.467 0.569 RESID 95 (S): 3.347 0.147 ----- 1.704 -0.023 0.498 RESID 96 (S): 1.194 0.263 ----- -1.306 0.177 -0.315 RESID 97 (S): -4.688 0.615 ----- -0.696 1.631 -0.359 RESID 98 (S): 2.061 0.194 ----- -1.760 0.196 0.036 RESID 99 (V): 10.613 0.476 ----- -0.418 0.662 0.710 RESID 100 (G): 9.100 ----- ----- -0.050 ----- -0.452 RESID 101 (Q): -0.890 -0.369 ----- 0.223 -1.622 -0.101 RESID 102 (V): 4.918 -0.971 ----- 1.003 -1.303 -0.381 RESID 103 (D): 0.336 -0.193 ----- -1.222 -2.012 0.094 RESID 104 (F): -0.379 -0.087 ----- 1.976 -1.107 -0.330 RESID 105 (S): 1.471 0.223 ----- 1.417 1.429 0.478 RESID 106 (S): 0.369 0.203 ----- -0.520 -0.218 -0.299 RESID 107 (V): -4.764 -0.504 ----- -2.321 0.699 -0.167 RESID 108 (G): 2.408 ----- ----- -0.500 ----- 0.345 RESID 109 (S): 0.131 0.099 ----- 0.682 -0.199 0.550 RESID 110 (S): 3.914 0.262 ----- 0.608 -0.919 -0.312 RESID 111 (A): 1.553 0.126 ----- -0.006 0.230 -0.365 RESID 112 (A): -2.627 0.020 ----- 0.220 -0.286 0.436 RESID 113 (A): -0.729 0.140 ----- 0.167 -1.124 -0.467 RESID 114 (V): 5.833 -0.646 ----- 3.693 0.467 0.356 RESID 115 (G): 0.446 ----- ----- 0.657 ----- 0.973 RESID 116 (Q): 0.001 -0.123 ----- 0.580 -0.144 0.850 RESID 117 (S): -0.191 -0.034 ----- 2.086 0.146 0.270 RESID 118 (M): -3.926 0.244 ----- -2.058 1.208 -0.203 RESID 119 (Q): -2.082 -0.286 ----- -0.177 -0.264 -0.049 RESID 120 (V): -0.887 -0.078 ----- 0.175 0.042 -0.577 RESID 121 (V): -5.331 0.182 ----- -1.770 -0.436 -0.210 RESID 122 (M): 3.406 -0.379 ----- 0.598 -0.518 -0.276 DATA CS_STAT_INFO N RMS: 2.837 ppm Count: 103 Average Difference: -0.370 +/- 2.826 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 113 Average Difference: 0.067 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 105 Average Difference: -0.512 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 0.958 ppm Count: 94 Average Difference: -0.117 +/- 0.956 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 103 Average Difference: -0.208 +/- 0.499 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 18 (G): N 109.816 109.816 110.860 -1.044 RESID 18 (G): CA 47.611 47.611 47.542 0.069 RESID 18 (G): H 8.463 8.463 8.547 -0.084 RESID 19 (T): N 116.547 116.547 115.805 0.742 RESID 19 (T): HA 4.064 4.064 4.142 -0.078 RESID 19 (T): CA 65.908 65.908 65.464 0.444 RESID 19 (T): CB 68.470 68.470 68.635 -0.165 RESID 19 (T): H 8.029 8.029 8.139 -0.110 RESID 20 (T): N 120.442 120.442 116.857 3.585 RESID 20 (T): HA 4.046 4.046 4.408 -0.362 RESID 20 (T): CA 66.353 66.353 66.372 -0.019 RESID 20 (T): CB 68.386 68.386 68.684 -0.298 RESID 20 (T): H 7.786 7.786 7.994 -0.208 RESID 21 (V): N 123.898 123.898 122.310 1.588 RESID 21 (V): HA 3.417 3.417 3.882 -0.465 RESID 21 (V): CA 67.272 67.272 65.872 1.400 RESID 21 (V): CB 31.458 31.458 31.732 -0.274 RESID 21 (V): H 8.731 8.731 7.498 1.233 RESID 22 (A): N 125.683 125.683 118.998 6.685 RESID 22 (A): HA 4.046 4.046 4.396 -0.350 RESID 22 (A): CA 55.965 55.965 53.877 2.088 RESID 22 (A): CB 18.174 18.174 18.384 -0.210 RESID 22 (A): H 8.386 8.386 7.552 0.834 RESID 23 (S): N 112.713 112.713 114.150 -1.437 RESID 23 (S): HA 4.190 4.190 4.418 -0.228 RESID 23 (S): CA 61.522 61.522 60.813 0.709 RESID 23 (S): CB 62.983 62.983 64.140 -1.157 RESID 23 (S): H 8.044 8.044 7.630 0.414 RESID 24 (T): N 112.668 112.668 114.937 -2.269 RESID 24 (T): HA 4.471 4.471 4.413 0.058 RESID 24 (T): CA 64.543 64.543 64.985 -0.442 RESID 24 (T): CB 69.333 69.333 68.758 0.575 RESID 24 (T): H 8.269 8.269 7.982 0.287 RESID 25 (T): N 114.255 114.255 115.247 -0.992 RESID 25 (T): HA 3.950 3.950 4.044 -0.094 RESID 25 (T): CA 66.576 66.576 65.955 0.621 RESID 25 (T): CB 68.414 68.414 67.901 0.513 RESID 25 (T): H 8.317 8.317 7.944 0.373 RESID 26 (S): N 118.135 118.135 117.783 0.352 RESID 26 (S): HA 4.321 4.321 4.351 -0.030 RESID 26 (S): CA 61.925 61.925 61.310 0.615 RESID 26 (S): CB 62.816 62.816 62.877 -0.061 RESID 26 (S): H 7.622 7.622 8.281 -0.659 RESID 27 (R): N 123.397 123.397 120.055 3.342 RESID 27 (R): HA 4.082 4.082 4.383 -0.301 RESID 27 (R): CA 59.474 59.474 57.680 1.794 RESID 27 (R): CB 29.008 29.008 30.025 -1.017 RESID 27 (R): H 7.822 7.822 7.471 0.351 RESID 28 (L): N 119.406 119.406 119.823 -0.417 RESID 28 (L): HA 3.818 3.818 4.236 -0.418 RESID 28 (L): CA 56.578 56.578 56.928 -0.350 RESID 28 (L): CB 43.378 43.378 41.988 1.390 RESID 28 (L): H 8.098 8.098 7.718 0.380 RESID 29 (S): N 109.586 109.586 112.214 -2.628 RESID 29 (S): HA 4.507 4.507 4.477 0.030 RESID 29 (S): CA 58.611 58.611 59.071 -0.460 RESID 29 (S): CB 64.320 64.320 63.552 0.768 RESID 29 (S): H 7.121 7.121 7.704 -0.583 RESID 30 (T): N 111.114 111.114 112.868 -1.754 RESID 30 (T): HA 4.465 4.465 4.592 -0.127 RESID 30 (T): CA 61.312 61.312 60.018 1.294 RESID 30 (T): CB 73.148 73.148 71.417 1.731 RESID 30 (T): H 7.399 7.399 7.253 0.146 RESID 31 (A): N 125.940 125.940 123.635 2.305 RESID 31 (A): HA 4.118 4.118 4.029 0.089 RESID 31 (A): CA 55.130 55.130 54.808 0.322 RESID 31 (A): CB 18.230 18.230 18.378 -0.148 RESID 31 (A): H 9.066 9.066 8.790 0.276 RESID 32 (E): N 118.148 118.148 118.876 -0.728 RESID 32 (E): HA 3.986 3.986 3.966 0.020 RESID 32 (E): CA 60.659 60.659 59.715 0.944 RESID 32 (E): CB 28.673 28.673 29.476 -0.803 RESID 32 (E): H 9.041 9.041 7.792 1.249 RESID 33 (A): N 122.626 122.626 121.884 0.742 RESID 33 (A): HA 3.992 3.992 4.161 -0.169 RESID 33 (A): CA 55.548 55.548 54.802 0.746 RESID 33 (A): CB 19.539 19.539 18.220 1.319 RESID 33 (A): H 7.393 7.393 7.646 -0.253 RESID 34 (S): N 113.076 113.076 114.539 -1.463 RESID 34 (S): HA 3.986 3.986 4.019 -0.033 RESID 34 (S): CA 63.230 63.230 62.360 0.870 RESID 34 (S): H 7.924 7.924 7.708 0.216 RESID 35 (S): N 116.040 116.040 117.511 -1.471 RESID 35 (S): HA 4.196 4.196 4.165 0.031 RESID 35 (S): CA 62.009 62.009 61.332 0.677 RESID 35 (S): CB 62.928 62.928 63.135 -0.207 RESID 35 (S): H 7.862 7.862 8.002 -0.140 RESID 36 (R): N 122.686 122.686 121.734 0.952 RESID 36 (R): HA 3.974 3.974 3.983 -0.009 RESID 36 (R): CA 60.923 60.923 59.659 1.264 RESID 36 (R): CB 31.152 31.152 30.224 0.928 RESID 36 (R): H 7.672 7.672 7.575 0.097 RESID 37 (I): N 120.723 120.723 119.558 1.165 RESID 37 (I): HA 3.507 3.507 3.710 -0.203 RESID 37 (I): CA 65.351 65.351 65.387 -0.036 RESID 37 (I): CB 39.005 39.005 37.898 1.107 RESID 37 (I): H 8.765 8.765 8.412 0.353 RESID 38 (S): N 115.092 115.092 115.693 -0.601 RESID 38 (S): HA 4.046 4.046 4.071 -0.025 RESID 38 (S): CA 62.824 62.824 61.856 0.968 RESID 38 (S): H 8.497 8.497 7.864 0.633 RESID 39 (T): N 117.670 117.670 117.755 -0.085 RESID 39 (T): HA 3.830 3.830 4.144 -0.314 RESID 39 (T): CA 66.827 66.827 65.525 1.302 RESID 39 (T): CB 68.609 68.609 68.756 -0.147 RESID 39 (T): H 7.994 7.994 7.768 0.226 RESID 40 (A): N 126.493 126.493 123.673 2.820 RESID 40 (A): HA 3.974 3.974 3.961 0.013 RESID 40 (A): CA 55.965 55.965 55.178 0.787 RESID 40 (A): CB 18.174 18.174 18.259 -0.085 RESID 40 (A): H 8.582 8.582 8.282 0.300 RESID 41 (A): N 117.430 117.430 120.401 -2.971 RESID 41 (A): HA 3.992 3.992 4.072 -0.080 RESID 41 (A): CA 55.659 55.659 54.488 1.171 RESID 41 (A): CB 18.091 18.091 18.721 -0.630 RESID 41 (A): H 8.569 8.569 8.245 0.324 RESID 42 (S): N 109.526 109.526 113.321 -3.795 RESID 42 (S): HA 3.531 3.531 4.156 -0.625 RESID 42 (S): CA 61.062 61.062 61.730 -0.668 RESID 42 (S): CB 62.510 62.510 63.239 -0.729 RESID 42 (S): H 7.819 7.819 8.434 -0.615 RESID 43 (T): N 117.562 117.562 115.984 1.578 RESID 43 (T): HA 3.920 3.920 4.290 -0.370 RESID 43 (T): CA 66.381 66.381 64.384 1.997 RESID 43 (T): CB 68.692 68.692 68.954 -0.262 RESID 43 (T): H 7.928 7.928 7.588 0.340 RESID 44 (L): N 119.551 119.551 122.970 -3.419 RESID 44 (L): HA 4.010 4.010 4.068 -0.058 RESID 44 (L): CA 57.776 57.776 57.954 -0.178 RESID 44 (L): CB 42.849 42.849 42.393 0.456 RESID 44 (L): H 7.859 7.859 7.838 0.021 RESID 45 (V): N 108.675 108.675 110.146 -1.471 RESID 45 (V): HA 5.052 5.052 4.681 0.371 RESID 45 (V): CA 60.004 60.004 59.713 0.291 RESID 45 (V): CB 32.238 32.238 30.937 1.301 RESID 45 (V): H 7.091 7.091 7.697 -0.606 RESID 46 (S): N 119.647 119.647 118.203 1.444 RESID 46 (S): HA 4.399 4.399 4.182 0.217 RESID 46 (S): CA 60.087 60.087 61.236 -1.149 RESID 46 (S): CB 63.568 63.568 63.034 0.534 RESID 46 (S): H 7.683 7.683 7.507 0.176 RESID 47 (G): N 113.261 113.261 107.564 5.697 RESID 47 (G): CA 45.968 45.968 45.574 0.394 RESID 47 (G): H 9.021 9.021 8.610 0.411 RESID 48 (G): N 106.767 106.767 105.386 1.381 RESID 48 (G): CA 45.188 45.188 44.584 0.604 RESID 48 (G): H 8.377 8.377 7.302 1.075 RESID 49 (Y): N 115.928 115.928 114.914 1.014 RESID 49 (Y): HA 4.783 4.783 4.773 0.010 RESID 49 (Y): CA 55.492 55.492 54.759 0.733 RESID 49 (Y): CB 40.983 40.983 38.489 2.494 RESID 49 (Y): H 7.172 7.172 7.138 0.034 RESID 50 (L): N 121.178 121.178 124.141 -2.963 RESID 50 (L): HA 4.411 4.411 4.944 -0.533 RESID 50 (L): CA 55.408 55.408 55.166 0.242 RESID 50 (L): CB 41.927 41.927 41.941 -0.015 RESID 50 (L): H 8.778 8.778 8.519 0.259 RESID 51 (N): N 127.388 127.388 125.459 1.929 RESID 51 (N): HA 5.112 5.112 5.116 -0.004 RESID 51 (N): CA 50.730 50.730 52.132 -1.402 RESID 51 (N): CB 37.891 37.891 39.968 -2.076 RESID 51 (N): H 8.889 8.889 8.329 0.560 RESID 52 (T): N 116.910 116.910 121.360 -4.450 RESID 52 (T): HA 3.596 3.596 4.106 -0.510 RESID 52 (T): CA 66.088 66.088 64.382 1.706 RESID 52 (T): CB 67.968 67.968 68.541 -0.573 RESID 52 (T): H 8.487 8.487 8.852 -0.365 RESID 53 (A): N 123.549 123.549 122.363 1.186 RESID 53 (A): HA 4.220 4.220 4.305 -0.085 RESID 53 (A): CA 54.072 54.072 53.597 0.475 RESID 53 (A): CB 18.091 18.091 18.902 -0.812 RESID 53 (A): H 8.196 8.196 7.908 0.288 RESID 54 (A): N 117.819 117.819 119.083 -1.264 RESID 54 (A): HA 4.429 4.429 4.556 -0.127 RESID 54 (A): CA 52.345 52.345 52.422 -0.077 RESID 54 (A): CB 19.511 19.511 20.243 -0.732 RESID 54 (A): H 7.453 7.453 7.730 -0.277 RESID 55 (L): N 118.839 118.839 122.151 -3.312 RESID 55 (L): HA 4.076 4.076 4.089 -0.013 RESID 55 (L): CA 60.143 60.143 60.170 -0.027 RESID 55 (L): CB 40.147 40.147 39.260 0.887 RESID 55 (L): H 7.542 7.542 7.848 -0.306 RESID 56 (P): HA 4.226 4.226 4.295 -0.069 RESID 56 (P): CA 67.189 67.189 65.362 1.827 RESID 56 (P): CB 30.456 30.456 31.107 -0.651 RESID 57 (S): N 111.792 111.792 115.715 -3.923 RESID 57 (S): HA 4.178 4.178 4.349 -0.171 RESID 57 (S): CA 61.814 61.814 61.848 -0.034 RESID 57 (S): CB 62.900 62.900 63.253 -0.353 RESID 57 (S): H 7.464 7.464 7.659 -0.195 RESID 58 (V): N 123.061 123.061 120.351 2.710 RESID 58 (V): HA 3.800 3.800 3.802 -0.002 RESID 58 (V): CA 66.576 66.576 65.466 1.110 RESID 58 (V): CB 32.155 32.155 30.399 1.756 RESID 58 (V): H 7.947 7.947 8.623 -0.676 RESID 59 (I): N 119.546 119.546 120.633 -1.087 RESID 59 (I): HA 3.429 3.429 3.697 -0.268 RESID 59 (I): CA 66.130 66.130 65.591 0.539 RESID 59 (I): CB 37.641 37.641 37.082 0.559 RESID 59 (I): H 8.373 8.373 7.679 0.694 RESID 60 (A): N 120.585 120.585 121.093 -0.508 RESID 60 (A): HA 3.908 3.908 4.011 -0.103 RESID 60 (A): CA 55.826 55.826 54.927 0.899 RESID 60 (A): CB 18.536 18.536 18.133 0.403 RESID 60 (A): H 8.329 8.329 7.612 0.717 RESID 61 (D): N 119.393 119.393 120.081 -0.688 RESID 61 (D): HA 4.525 4.525 4.503 0.022 RESID 61 (D): CA 57.441 57.441 56.649 0.792 RESID 61 (D): CB 40.983 40.983 40.786 0.197 RESID 61 (D): H 8.292 8.292 7.588 0.704 RESID 62 (L): N 120.124 120.124 120.309 -0.185 RESID 62 (L): HA 3.980 3.980 3.889 0.091 RESID 62 (L): CA 58.973 58.973 58.077 0.896 RESID 62 (L): CB 43.238 43.238 41.705 1.533 RESID 62 (L): H 8.480 8.480 8.021 0.459 RESID 63 (F): N 119.683 119.683 118.156 1.527 RESID 63 (F): HA 3.746 3.746 4.161 -0.415 RESID 63 (F): CA 62.343 62.343 61.200 1.143 RESID 63 (F): CB 39.897 39.897 39.017 0.880 RESID 63 (F): H 8.862 8.862 8.002 0.860 RESID 64 (A): N 121.095 121.095 120.464 0.631 RESID 64 (A): HA 4.094 4.094 4.044 0.050 RESID 64 (A): CA 55.146 55.146 54.643 0.503 RESID 64 (A): CB 18.536 18.536 18.609 -0.073 RESID 64 (A): H 7.992 7.992 7.806 0.186 RESID 65 (Q): N 117.555 117.555 118.487 -0.932 RESID 65 (Q): HA 4.040 4.040 3.927 0.113 RESID 65 (Q): CA 59.363 59.363 58.973 0.390 RESID 65 (Q): CB 30.122 30.122 28.878 1.244 RESID 65 (Q): H 8.427 8.427 8.347 0.080 RESID 66 (V): N 121.105 121.105 118.702 2.403 RESID 66 (V): HA 3.261 3.261 3.909 -0.648 RESID 66 (V): CA 67.216 67.216 64.434 2.782 RESID 66 (V): CB 30.846 30.846 31.467 -0.621 RESID 66 (V): H 9.233 9.233 8.252 0.981 RESID 67 (G): N 106.747 106.747 106.495 0.252 RESID 67 (G): CA 47.360 47.360 46.753 0.607 RESID 67 (G): H 7.921 7.921 7.674 0.247 RESID 68 (A): N 121.263 121.263 121.722 -0.459 RESID 68 (A): HA 4.130 4.130 4.380 -0.250 RESID 68 (A): CA 54.322 54.322 54.038 0.284 RESID 68 (A): CB 18.759 18.759 18.523 0.235 RESID 68 (A): H 7.681 7.681 7.653 0.028 RESID 69 (S): N 110.165 110.165 113.710 -3.545 RESID 69 (S): HA 4.489 4.489 4.428 0.061 RESID 69 (S): CA 59.224 59.224 59.653 -0.429 RESID 69 (S): CB 64.626 64.626 63.845 0.781 RESID 69 (S): H 7.444 7.444 7.536 -0.092 RESID 70 (S): N 116.277 116.277 116.493 -0.216 RESID 70 (S): HA 4.944 4.944 4.966 -0.022 RESID 70 (S): CA 55.016 55.016 55.708 -0.692 RESID 70 (S): CB 63.596 63.596 63.647 -0.051 RESID 70 (S): H 7.258 7.258 7.962 -0.704 RESID 71 (P): HA 4.399 4.399 4.503 -0.104 RESID 71 (P): CA 63.847 63.847 63.927 -0.080 RESID 71 (P): CB 31.486 31.486 31.838 -0.352 RESID 72 (G): N 110.119 110.119 107.367 2.752 RESID 72 (G): CA 45.968 45.968 44.364 1.604 RESID 72 (G): H 8.754 8.754 8.350 0.404 RESID 73 (V): N 118.846 118.846 119.714 -0.868 RESID 73 (V): HA 4.178 4.178 4.076 0.102 RESID 73 (V): CA 61.702 61.702 62.013 -0.311 RESID 73 (V): CB 32.322 32.322 33.944 -1.621 RESID 73 (V): H 7.162 7.162 7.203 -0.041 RESID 74 (S): N 122.172 122.172 116.723 5.449 RESID 74 (S): HA 4.345 4.345 4.712 -0.367 RESID 74 (S): CA 58.555 58.555 57.381 1.174 RESID 74 (S): CB 65.128 65.128 64.876 0.252 RESID 74 (S): H 8.819 8.819 8.107 0.712 RESID 75 (D): N 121.814 121.814 123.452 -1.638 RESID 75 (D): HA 4.328 4.328 4.393 -0.065 RESID 75 (D): CA 57.623 57.623 57.270 0.353 RESID 75 (D): CB 40.481 40.481 40.434 0.047 RESID 75 (D): H 8.863 8.863 9.007 -0.144 RESID 76 (S): N 113.630 113.630 115.837 -2.207 RESID 76 (S): HA 4.046 4.046 4.232 -0.186 RESID 76 (S): CA 62.426 62.426 61.693 0.733 RESID 76 (S): CB 62.677 62.677 62.788 -0.111 RESID 76 (S): H 8.258 8.258 8.391 -0.133 RESID 77 (E): N 122.877 122.877 122.883 -0.006 RESID 77 (E): HA 3.746 3.746 4.040 -0.294 RESID 77 (E): CA 60.421 60.421 59.520 0.901 RESID 77 (E): CB 28.089 28.089 29.247 -1.158 RESID 77 (E): H 7.580 7.580 8.473 -0.893 RESID 78 (V): N 119.972 119.972 119.306 0.666 RESID 78 (V): HA 3.273 3.273 3.719 -0.446 RESID 78 (V): CA 67.467 67.467 66.030 1.437 RESID 78 (V): CB 31.041 31.041 31.395 -0.353 RESID 78 (V): H 8.160 8.160 8.128 0.032 RESID 79 (L): N 118.032 118.032 121.081 -3.049 RESID 79 (L): HA 3.998 3.998 4.419 -0.421 RESID 79 (L): CA 58.500 58.500 57.893 0.607 RESID 79 (L): CB 42.180 42.180 41.595 0.585 RESID 79 (L): H 7.972 7.972 7.374 0.598 RESID 80 (I): N 118.839 118.839 116.757 2.082 RESID 80 (I): HA 3.363 3.363 3.756 -0.393 RESID 80 (I): CA 66.771 66.771 63.010 3.761 RESID 80 (I): CB 37.891 37.891 36.220 1.671 RESID 80 (I): H 8.087 8.087 8.135 -0.048 RESID 81 (Q): N 120.371 120.371 119.689 0.682 RESID 81 (Q): HA 3.573 3.573 4.168 -0.595 RESID 81 (Q): CA 59.836 59.836 58.804 1.032 RESID 81 (Q): CB 28.451 28.451 28.537 -0.086 RESID 81 (Q): H 8.540 8.540 7.339 1.201 RESID 82 (V): N 117.586 117.586 120.640 -3.054 RESID 82 (V): HA 3.327 3.327 3.764 -0.437 RESID 82 (V): CA 67.105 67.105 66.183 0.922 RESID 82 (V): CB 31.681 31.681 31.948 -0.267 RESID 82 (V): H 8.542 8.542 7.617 0.925 RESID 83 (L): N 117.549 117.549 117.454 0.095 RESID 83 (L): HA 3.980 3.980 4.263 -0.283 RESID 83 (L): CA 58.360 58.360 57.909 0.451 RESID 83 (L): CB 42.626 42.626 40.663 1.963 RESID 83 (L): H 8.290 8.290 7.740 0.550 RESID 84 (L): N 119.869 119.869 120.967 -1.098 RESID 84 (L): HA 3.914 3.914 4.022 -0.108 RESID 84 (L): CA 58.444 58.444 57.851 0.593 RESID 84 (L): CB 42.793 42.793 40.882 1.911 RESID 84 (L): H 8.842 8.842 7.493 1.349 RESID 85 (E): N 124.649 124.649 118.409 6.240 RESID 85 (E): HA 3.752 3.752 4.078 -0.326 RESID 85 (E): CA 61.591 61.591 58.684 2.907 RESID 85 (E): CB 28.618 28.618 29.511 -0.893 RESID 85 (E): H 8.559 8.559 7.843 0.716 RESID 86 (I): N 122.100 122.100 121.449 0.651 RESID 86 (I): HA 3.741 3.741 3.771 -0.030 RESID 86 (I): CA 65.100 65.100 65.605 -0.505 RESID 86 (I): CB 36.805 36.805 38.143 -1.338 RESID 86 (I): H 8.721 8.721 7.580 1.141 RESID 87 (V): N 121.777 121.777 119.396 2.381 RESID 87 (V): HA 3.333 3.333 3.535 -0.202 RESID 87 (V): CA 68.497 68.497 66.730 1.767 RESID 87 (V): CB 31.486 31.486 31.563 -0.077 RESID 87 (V): H 9.057 9.057 8.053 1.004 RESID 88 (S): N 114.460 114.460 115.376 -0.916 RESID 88 (S): HA 3.992 3.992 4.054 -0.062 RESID 88 (S): CA 63.986 63.986 62.113 1.873 RESID 88 (S): H 8.231 8.231 8.034 0.197 RESID 89 (S): N 119.006 119.006 118.522 0.484 RESID 89 (S): HA 4.058 4.058 4.294 -0.236 RESID 89 (S): CA 63.735 63.735 61.595 2.140 RESID 89 (S): CB 63.735 63.735 63.246 0.489 RESID 89 (S): H 8.345 8.345 7.715 0.630 RESID 90 (L): N 120.763 120.763 121.215 -0.452 RESID 90 (L): HA 4.004 4.004 4.080 -0.076 RESID 90 (L): CA 57.998 57.998 57.871 0.127 RESID 90 (L): CB 43.044 43.044 41.233 1.811 RESID 90 (L): H 8.107 8.107 7.840 0.267 RESID 91 (I): N 119.966 119.966 119.397 0.569 RESID 91 (I): HA 3.693 3.693 3.692 0.001 RESID 91 (I): CA 63.485 63.485 64.387 -0.902 RESID 91 (I): CB 36.388 36.388 36.307 0.081 RESID 91 (I): H 8.848 8.848 8.580 0.268 RESID 92 (H): N 122.350 122.350 119.240 3.110 RESID 92 (H): HA 4.178 4.178 4.308 -0.130 RESID 92 (H): CA 61.619 61.619 59.303 2.316 RESID 92 (H): CB 31.180 31.180 29.617 1.563 RESID 92 (H): H 8.449 8.449 7.616 0.833 RESID 93 (I): N 116.982 116.982 118.769 -1.787 RESID 93 (I): HA 3.435 3.435 3.710 -0.275 RESID 93 (I): CA 65.434 65.434 64.901 0.533 RESID 93 (I): CB 39.479 39.479 38.154 1.325 RESID 93 (I): H 8.027 8.027 7.507 0.520 RESID 94 (L): N 121.958 121.958 119.036 2.922 RESID 94 (L): HA 3.908 3.908 3.997 -0.089 RESID 94 (L): CA 58.110 58.110 57.443 0.667 RESID 94 (L): CB 42.737 42.737 41.496 1.241 RESID 94 (L): H 8.731 8.731 7.750 0.981 RESID 95 (S): N 116.100 116.100 112.316 3.784 RESID 95 (S): HA 4.351 4.351 4.217 0.134 RESID 95 (S): CA 62.148 62.148 60.777 1.371 RESID 95 (S): CB 63.485 63.485 63.638 -0.153 RESID 95 (S): H 8.324 8.324 7.828 0.496 RESID 96 (S): N 115.637 115.637 113.834 1.803 RESID 96 (S): HA 4.777 4.777 4.494 0.283 RESID 96 (S): CA 57.414 57.414 58.505 -1.091 RESID 96 (S): CB 64.432 64.432 64.231 0.201 RESID 96 (S): H 7.148 7.148 7.569 -0.421 RESID 97 (S): N 114.673 114.673 119.310 -4.637 RESID 97 (S): HA 5.016 5.016 4.466 0.550 RESID 97 (S): CA 58.555 58.555 59.265 -0.710 RESID 97 (S): CB 65.518 65.518 63.926 1.592 RESID 97 (S): H 7.220 7.220 7.651 -0.431 RESID 98 (S): N 117.029 117.029 115.600 1.429 RESID 98 (S): HA 4.812 4.812 4.609 0.203 RESID 98 (S): CA 56.606 56.606 58.283 -1.677 RESID 98 (S): CB 63.986 63.986 63.148 0.838 RESID 98 (S): H 8.509 8.509 8.438 0.071 RESID 99 (V): N 129.588 129.588 119.447 10.141 RESID 99 (V): HA 4.028 4.028 3.544 0.484 RESID 99 (V): CA 63.485 63.485 63.977 -0.492 RESID 99 (V): CB 32.043 32.043 31.259 0.784 RESID 99 (V): H 8.816 8.816 8.149 0.667 RESID 100 (G): N 117.022 117.022 107.707 9.315 RESID 100 (G): CA 44.575 44.575 44.754 -0.179 RESID 100 (G): H 7.721 7.721 8.117 -0.396 RESID 101 (Q): N 121.790 121.790 123.119 -1.329 RESID 101 (Q): HA 4.244 4.244 4.563 -0.319 RESID 101 (Q): CA 55.436 55.436 54.864 0.572 RESID 101 (Q): CB 27.949 27.949 29.078 -1.129 RESID 101 (Q): H 8.307 8.307 8.468 -0.161 RESID 102 (V): N 126.466 126.466 123.314 3.152 RESID 102 (V): HA 3.513 3.513 4.413 -0.900 RESID 102 (V): CA 62.120 62.120 60.748 1.372 RESID 102 (V): CB 32.767 32.767 33.390 -0.623 RESID 102 (V): H 7.934 7.934 8.293 -0.359 RESID 103 (D): N 125.676 125.676 124.984 0.692 RESID 103 (D): HA 4.705 4.705 4.658 0.047 RESID 103 (D): CA 52.094 52.094 53.822 -1.728 RESID 103 (D): CB 40.426 40.426 39.528 0.898 RESID 103 (D): H 8.504 8.504 8.596 -0.092 RESID 104 (F): N 125.083 125.083 122.232 2.851 RESID 104 (F): HA 4.196 4.196 4.314 -0.118 RESID 104 (F): CA 60.895 60.895 58.419 2.475 RESID 104 (F): CB 38.226 38.226 39.151 -0.925 RESID 104 (F): H 8.586 8.586 7.977 0.609 RESID 105 (S): N 115.340 115.340 116.013 -0.673 RESID 105 (S): HA 4.483 4.483 4.480 0.003 RESID 105 (S): CA 60.616 60.616 59.595 1.021 RESID 105 (S): CB 63.958 63.958 61.496 2.462 RESID 105 (S): H 8.697 8.697 8.339 0.358 RESID 106 (S): N 114.940 114.940 115.632 -0.692 RESID 106 (S): HA 4.869 4.869 4.591 0.278 RESID 106 (S): CA 57.298 57.298 58.778 -1.480 RESID 106 (S): CB 63.540 63.540 63.120 0.420 RESID 106 (S): H 7.251 7.251 8.097 -0.846 RESID 107 (V): N 115.164 115.164 120.264 -5.100 RESID 107 (V): HA 3.154 3.154 3.868 -0.714 RESID 107 (V): CA 63.513 63.513 66.208 -2.695 RESID 107 (V): CB 31.681 31.681 31.699 -0.018 RESID 107 (V): H 7.046 7.046 7.408 -0.362 RESID 108 (G): N 109.873 109.873 107.258 2.615 RESID 108 (G): CA 46.942 46.942 47.216 -0.274 RESID 108 (G): H 8.902 8.902 8.469 0.433 RESID 109 (S): N 117.265 117.265 116.742 0.523 RESID 109 (S): HA 4.381 4.381 4.236 0.145 RESID 109 (S): CA 61.591 61.591 61.087 0.503 RESID 109 (S): CB 62.677 62.677 62.955 -0.278 RESID 109 (S): H 8.272 8.272 7.707 0.565 RESID 110 (S): N 122.459 122.459 117.649 4.810 RESID 110 (S): HA 4.345 4.345 4.236 0.109 RESID 110 (S): CA 62.983 62.983 61.391 1.592 RESID 110 (S): CB 62.148 62.148 63.389 -1.241 RESID 110 (S): H 7.388 7.388 7.580 -0.192 RESID 111 (A): N 124.155 124.155 123.113 1.042 RESID 111 (A): HA 4.309 4.309 4.150 0.159 RESID 111 (A): CA 54.657 54.657 54.631 0.026 RESID 111 (A): CB 18.397 18.397 18.242 0.155 RESID 111 (A): H 7.955 7.955 8.549 -0.594 RESID 112 (A): N 118.477 118.477 120.787 -2.310 RESID 112 (A): HA 4.100 4.100 3.982 0.118 RESID 112 (A): CA 54.879 54.879 54.602 0.277 RESID 112 (A): CB 18.091 18.091 18.533 -0.442 RESID 112 (A): H 8.086 8.086 7.602 0.484 RESID 113 (A): N 120.688 120.688 121.912 -1.224 RESID 113 (A): HA 4.178 4.178 4.040 0.138 RESID 113 (A): CA 55.130 55.130 55.036 0.094 RESID 113 (A): CB 17.562 17.562 18.188 -0.626 RESID 113 (A): H 7.465 7.465 7.675 -0.210 RESID 114 (V): N 121.278 121.278 118.469 2.809 RESID 114 (V): HA 3.339 3.339 3.830 -0.491 RESID 114 (V): CA 67.690 67.690 65.308 2.382 RESID 114 (V): CB 31.208 31.208 31.805 -0.597 RESID 114 (V): H 7.985 7.985 7.462 0.523 RESID 115 (G): N 107.544 107.544 106.005 1.539 RESID 115 (G): CA 47.722 47.722 47.099 0.623 RESID 115 (G): H 8.850 8.850 7.833 1.017 RESID 116 (Q): N 119.287 119.287 119.934 -0.647 RESID 116 (Q): HA 4.070 4.070 4.260 -0.190 RESID 116 (Q): CA 58.667 58.667 57.593 1.073 RESID 116 (Q): CB 28.451 28.451 28.530 -0.079 RESID 116 (Q): H 8.502 8.502 7.624 0.878 RESID 117 (S): N 116.633 116.633 117.903 -1.270 RESID 117 (S): HA 4.129 4.129 4.080 0.049 RESID 117 (S): CA 63.107 63.107 61.514 1.593 RESID 117 (S): CB 63.206 63.206 62.882 0.324 RESID 117 (S): H 7.851 7.851 7.745 0.106 RESID 118 (M): N 115.943 115.943 119.356 -3.413 RESID 118 (M): HA 4.363 4.363 4.131 0.232 RESID 118 (M): CA 55.102 55.102 57.027 -1.925 RESID 118 (M): CB 32.322 32.322 30.957 1.365 RESID 118 (M): H 7.536 7.536 7.822 -0.286 RESID 119 (Q): N 115.309 115.309 116.779 -1.470 RESID 119 (Q): HA 3.824 3.824 4.066 -0.242 RESID 119 (Q): CA 58.082 58.082 58.172 -0.090 RESID 119 (Q): CB 27.894 27.894 28.114 -0.220 RESID 119 (Q): H 7.535 7.535 7.599 -0.064 RESID 120 (V): N 114.558 114.558 113.385 1.173 RESID 120 (V): HA 4.004 4.004 4.053 -0.049 RESID 120 (V): CA 64.348 64.348 64.248 0.100 RESID 120 (V): CB 31.820 31.820 31.584 0.236 RESID 120 (V): H 7.434 7.434 7.890 -0.456 RESID 121 (V): N 114.479 114.479 118.219 -3.740 RESID 121 (V): HA 3.920 3.920 3.733 0.187 RESID 121 (V): CA 62.761 62.761 64.721 -1.960 RESID 121 (V): CB 31.208 31.208 31.889 -0.681 RESID 121 (V): H 7.097 7.097 7.337 -0.240 RESID 122 (M): N 117.852 117.852 117.159 0.693 RESID 122 (M): HA 4.333 4.333 4.482 -0.149 RESID 122 (M): CA 55.687 55.687 55.118 0.569 RESID 122 (M): CB 32.405 32.405 33.431 -1.026 RESID 122 (M): H 7.422 7.422 7.675 -0.253 N HA C CA CB H RESID 19 (T): 0.742 -0.078 ----- 0.444 -0.165 -0.110 RESID 20 (T): 3.585 -0.362 ----- -0.019 -0.298 -0.208 RESID 21 (V): 1.588 -0.465 ----- 1.400 -0.274 1.233 RESID 22 (A): 6.685 -0.350 ----- 2.088 -0.210 0.834 RESID 23 (S): -1.437 -0.228 ----- 0.709 -1.157 0.414 RESID 24 (T): -2.269 0.058 ----- -0.442 0.575 0.287 RESID 25 (T): -0.992 -0.094 ----- 0.621 0.513 0.373 RESID 26 (S): 0.352 -0.030 ----- 0.615 -0.061 -0.659 RESID 27 (R): 3.342 -0.301 ----- 1.794 -1.017 0.351 RESID 28 (L): -0.417 -0.418 ----- -0.350 1.390 0.380 RESID 29 (S): -2.628 0.030 ----- -0.460 0.768 -0.583 RESID 30 (T): -1.754 -0.127 ----- 1.294 1.731 0.146 RESID 31 (A): 2.305 0.089 ----- 0.322 -0.148 0.276 RESID 32 (E): -0.728 0.020 ----- 0.944 -0.803 1.249 RESID 33 (A): 0.742 -0.169 ----- 0.746 1.319 -0.253 RESID 34 (S): -1.463 -0.033 ----- 0.870 ----- 0.216 RESID 35 (S): -1.471 0.031 ----- 0.677 -0.207 -0.140 RESID 36 (R): 0.952 -0.009 ----- 1.264 0.928 0.097 RESID 37 (I): 1.165 -0.203 ----- -0.036 1.107 0.353 RESID 38 (S): -0.601 -0.025 ----- 0.968 ----- 0.633 RESID 39 (T): -0.085 -0.314 ----- 1.302 -0.147 0.226 RESID 40 (A): 2.820 0.013 ----- 0.787 -0.085 0.300 RESID 41 (A): -2.971 -0.080 ----- 1.171 -0.630 0.324 RESID 42 (S): -3.795 -0.625 ----- -0.668 -0.729 -0.615 RESID 43 (T): 1.578 -0.370 ----- 1.997 -0.262 0.340 RESID 44 (L): -3.419 -0.058 ----- -0.178 0.456 0.021 RESID 45 (V): -1.471 0.371 ----- 0.291 1.301 -0.606 RESID 46 (S): 1.444 0.217 ----- -1.149 0.534 0.176 RESID 47 (G): 5.697 ----- ----- 0.394 ----- 0.411 RESID 48 (G): 1.381 ----- ----- 0.604 ----- 1.075 RESID 49 (Y): 1.014 0.010 ----- 0.733 2.494 0.034 RESID 50 (L): -2.963 -0.533 ----- 0.242 -0.015 0.259 RESID 51 (N): 1.929 -0.004 ----- -1.402 -2.076 0.560 RESID 52 (T): -4.450 -0.510 ----- 1.706 -0.573 -0.365 RESID 53 (A): 1.186 -0.085 ----- 0.475 -0.812 0.288 RESID 54 (A): -1.264 -0.127 ----- -0.077 -0.732 -0.277 RESID 55 (L): -3.312 -0.013 ----- -0.027 0.887 -0.306 RESID 56 (P): ----- -0.069 ----- 1.827 -0.651 ----- RESID 57 (S): -3.923 -0.171 ----- -0.034 -0.353 -0.195 RESID 58 (V): 2.710 -0.002 ----- 1.110 1.756 -0.676 RESID 59 (I): -1.087 -0.268 ----- 0.539 0.559 0.694 RESID 60 (A): -0.508 -0.103 ----- 0.899 0.403 0.717 RESID 61 (D): -0.688 0.022 ----- 0.792 0.197 0.704 RESID 62 (L): -0.185 0.091 ----- 0.896 1.533 0.459 RESID 63 (F): 1.527 -0.415 ----- 1.143 0.880 0.860 RESID 64 (A): 0.631 0.050 ----- 0.503 -0.073 0.186 RESID 65 (Q): -0.932 0.113 ----- 0.390 1.244 0.080 RESID 66 (V): 2.403 -0.648 ----- 2.782 -0.621 0.981 RESID 67 (G): 0.252 ----- ----- 0.607 ----- 0.247 RESID 68 (A): -0.459 -0.250 ----- 0.284 0.235 0.028 RESID 69 (S): -3.545 0.061 ----- -0.429 0.781 -0.092 RESID 70 (S): -0.216 -0.022 ----- -0.692 -0.051 -0.704 RESID 71 (P): ----- -0.104 ----- -0.080 -0.352 ----- RESID 72 (G): 2.752 ----- ----- 1.604 ----- 0.404 RESID 73 (V): -0.868 0.102 ----- -0.311 -1.621 -0.041 RESID 74 (S): 5.449 -0.367 ----- 1.174 0.252 0.712 RESID 75 (D): -1.638 -0.065 ----- 0.353 0.047 -0.144 RESID 76 (S): -2.207 -0.186 ----- 0.733 -0.111 -0.133 RESID 77 (E): -0.006 -0.294 ----- 0.901 -1.158 -0.893 RESID 78 (V): 0.666 -0.446 ----- 1.437 -0.353 0.032 RESID 79 (L): -3.049 -0.421 ----- 0.607 0.585 0.598 RESID 80 (I): 2.082 -0.393 ----- 3.761 1.671 -0.048 RESID 81 (Q): 0.682 -0.595 ----- 1.032 -0.086 1.201 RESID 82 (V): -3.054 -0.437 ----- 0.922 -0.267 0.925 RESID 83 (L): 0.095 -0.283 ----- 0.451 1.963 0.550 RESID 84 (L): -1.098 -0.108 ----- 0.593 1.911 1.349 RESID 85 (E): 6.240 -0.326 ----- 2.907 -0.893 0.716 RESID 86 (I): 0.651 -0.030 ----- -0.505 -1.338 1.141 RESID 87 (V): 2.381 -0.202 ----- 1.767 -0.077 1.004 RESID 88 (S): -0.916 -0.062 ----- 1.873 ----- 0.197 RESID 89 (S): 0.484 -0.236 ----- 2.140 0.489 0.630 RESID 90 (L): -0.452 -0.076 ----- 0.127 1.811 0.267 RESID 91 (I): 0.569 0.001 ----- -0.902 0.081 0.268 RESID 92 (H): 3.110 -0.130 ----- 2.316 1.563 0.833 RESID 93 (I): -1.787 -0.275 ----- 0.533 1.325 0.520 RESID 94 (L): 2.922 -0.089 ----- 0.667 1.241 0.981 RESID 95 (S): 3.784 0.134 ----- 1.371 -0.153 0.496 RESID 96 (S): 1.803 0.283 ----- -1.091 0.201 -0.421 RESID 97 (S): -4.637 0.550 ----- -0.710 1.592 -0.431 RESID 98 (S): 1.429 0.203 ----- -1.677 0.838 0.071 RESID 99 (V): 10.141 0.484 ----- -0.492 0.784 0.667 RESID 100 (G): 9.315 ----- ----- -0.179 ----- -0.396 RESID 101 (Q): -1.329 -0.319 ----- 0.572 -1.129 -0.161 RESID 102 (V): 3.152 -0.900 ----- 1.372 -0.623 -0.359 RESID 103 (D): 0.692 0.047 ----- -1.728 0.898 -0.092 RESID 104 (F): 2.851 -0.118 ----- 2.475 -0.925 0.609 RESID 105 (S): -0.673 0.003 ----- 1.021 2.462 0.358 RESID 106 (S): -0.692 0.278 ----- -1.480 0.420 -0.846 RESID 107 (V): -5.100 -0.714 ----- -2.695 -0.018 -0.362 RESID 108 (G): 2.615 ----- ----- -0.274 ----- 0.433 RESID 109 (S): 0.523 0.145 ----- 0.503 -0.278 0.565 RESID 110 (S): 4.810 0.109 ----- 1.592 -1.241 -0.192 RESID 111 (A): 1.042 0.159 ----- 0.026 0.155 -0.594 RESID 112 (A): -2.310 0.118 ----- 0.277 -0.442 0.484 RESID 113 (A): -1.224 0.138 ----- 0.094 -0.626 -0.210 RESID 114 (V): 2.809 -0.491 ----- 2.382 -0.597 0.523 RESID 115 (G): 1.539 ----- ----- 0.623 ----- 1.017 RESID 116 (Q): -0.647 -0.190 ----- 1.073 -0.079 0.878 RESID 117 (S): -1.270 0.049 ----- 1.593 0.324 0.106 RESID 118 (M): -3.413 0.232 ----- -1.925 1.365 -0.286 RESID 119 (Q): -1.470 -0.242 ----- -0.090 -0.220 -0.064 RESID 120 (V): 1.173 -0.049 ----- 0.100 0.236 -0.456 RESID 121 (V): -3.740 0.187 ----- -1.960 -0.681 -0.240 RESID 122 (M): 0.693 -0.149 ----- 0.569 -1.026 -0.253 DATA CS_STAT_INFO N RMS: 2.751 ppm Count: 103 Average Difference: -0.299 +/- 2.748 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 113 Average Difference: 0.073 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.205 ppm Count: 105 Average Difference: -0.531 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 0.955 ppm Count: 94 Average Difference: -0.185 +/- 0.942 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 103 Average Difference: -0.212 +/- 0.516 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 18 (G): N 109.816 109.816 110.850 -1.034 RESID 18 (G): CA 47.611 47.611 47.676 -0.065 RESID 18 (G): H 8.463 8.463 8.556 -0.093 RESID 19 (T): N 116.547 116.547 115.373 1.174 RESID 19 (T): HA 4.064 4.064 4.108 -0.044 RESID 19 (T): CA 65.908 65.908 65.605 0.303 RESID 19 (T): CB 68.470 68.470 68.912 -0.442 RESID 19 (T): H 8.029 8.029 8.055 -0.026 RESID 20 (T): N 120.442 120.442 115.973 4.469 RESID 20 (T): HA 4.046 4.046 4.304 -0.258 RESID 20 (T): CA 66.353 66.353 65.904 0.449 RESID 20 (T): CB 68.386 68.386 68.869 -0.483 RESID 20 (T): H 7.786 7.786 7.917 -0.131 RESID 21 (V): N 123.898 123.898 122.684 1.214 RESID 21 (V): HA 3.417 3.417 3.830 -0.413 RESID 21 (V): CA 67.272 67.272 65.770 1.502 RESID 21 (V): CB 31.458 31.458 31.825 -0.367 RESID 21 (V): H 8.731 8.731 7.546 1.185 RESID 22 (A): N 125.683 125.683 119.679 6.004 RESID 22 (A): HA 4.046 4.046 4.307 -0.261 RESID 22 (A): CA 55.965 55.965 53.904 2.061 RESID 22 (A): CB 18.174 18.174 18.487 -0.313 RESID 22 (A): H 8.386 8.386 7.794 0.592 RESID 23 (S): N 112.713 112.713 113.805 -1.092 RESID 23 (S): HA 4.190 4.190 4.418 -0.228 RESID 23 (S): CA 61.522 61.522 61.060 0.462 RESID 23 (S): CB 62.983 62.983 64.072 -1.089 RESID 23 (S): H 8.044 8.044 7.476 0.568 RESID 24 (T): N 112.668 112.668 115.775 -3.107 RESID 24 (T): HA 4.471 4.471 4.186 0.285 RESID 24 (T): CA 64.543 64.543 65.935 -1.392 RESID 24 (T): CB 69.333 69.333 68.917 0.416 RESID 24 (T): H 8.269 8.269 8.120 0.149 RESID 25 (T): N 114.255 114.255 114.647 -0.392 RESID 25 (T): HA 3.950 3.950 4.101 -0.151 RESID 25 (T): CA 66.576 66.576 66.185 0.391 RESID 25 (T): CB 68.414 68.414 68.697 -0.283 RESID 25 (T): H 8.317 8.317 8.117 0.200 RESID 26 (S): N 118.135 118.135 118.055 0.080 RESID 26 (S): HA 4.321 4.321 4.328 -0.007 RESID 26 (S): CA 61.925 61.925 61.413 0.512 RESID 26 (S): CB 62.816 62.816 62.869 -0.053 RESID 26 (S): H 7.622 7.622 8.363 -0.741 RESID 27 (R): N 123.397 123.397 119.789 3.608 RESID 27 (R): HA 4.082 4.082 4.315 -0.233 RESID 27 (R): CA 59.474 59.474 57.753 1.721 RESID 27 (R): CB 29.008 29.008 30.088 -1.080 RESID 27 (R): H 7.822 7.822 7.617 0.205 RESID 28 (L): N 119.406 119.406 120.256 -0.850 RESID 28 (L): HA 3.818 3.818 4.268 -0.450 RESID 28 (L): CA 56.578 56.578 57.075 -0.497 RESID 28 (L): CB 43.378 43.378 42.021 1.357 RESID 28 (L): H 8.098 8.098 7.487 0.611 RESID 29 (S): N 109.586 109.586 112.026 -2.440 RESID 29 (S): HA 4.507 4.507 4.552 -0.045 RESID 29 (S): CA 58.611 58.611 59.323 -0.712 RESID 29 (S): CB 64.320 64.320 63.498 0.822 RESID 29 (S): H 7.121 7.121 7.649 -0.528 RESID 30 (T): N 111.114 111.114 114.192 -3.078 RESID 30 (T): HA 4.465 4.465 4.506 -0.041 RESID 30 (T): CA 61.312 61.312 60.133 1.179 RESID 30 (T): CB 73.148 73.148 71.018 2.130 RESID 30 (T): H 7.399 7.399 7.268 0.131 RESID 31 (A): N 125.940 125.940 124.587 1.353 RESID 31 (A): HA 4.118 4.118 4.133 -0.015 RESID 31 (A): CA 55.130 55.130 54.691 0.439 RESID 31 (A): CB 18.230 18.230 18.644 -0.414 RESID 31 (A): H 9.066 9.066 8.680 0.386 RESID 32 (E): N 118.148 118.148 118.810 -0.662 RESID 32 (E): HA 3.986 3.986 3.965 0.021 RESID 32 (E): CA 60.659 60.659 59.771 0.888 RESID 32 (E): CB 28.673 28.673 29.448 -0.775 RESID 32 (E): H 9.041 9.041 7.815 1.226 RESID 33 (A): N 122.626 122.626 121.176 1.450 RESID 33 (A): HA 3.992 3.992 4.088 -0.096 RESID 33 (A): CA 55.548 55.548 54.983 0.565 RESID 33 (A): CB 19.539 19.539 18.128 1.411 RESID 33 (A): H 7.393 7.393 7.703 -0.310 RESID 34 (S): N 113.076 113.076 115.248 -2.172 RESID 34 (S): HA 3.986 3.986 3.978 0.008 RESID 34 (S): CA 63.230 63.230 62.531 0.699 RESID 34 (S): H 7.924 7.924 7.667 0.257 RESID 35 (S): N 116.040 116.040 118.496 -2.456 RESID 35 (S): HA 4.196 4.196 4.155 0.041 RESID 35 (S): CA 62.009 62.009 61.967 0.042 RESID 35 (S): CB 62.928 62.928 63.146 -0.218 RESID 35 (S): H 7.862 7.862 8.075 -0.213 RESID 36 (R): N 122.686 122.686 121.335 1.351 RESID 36 (R): HA 3.974 3.974 3.943 0.031 RESID 36 (R): CA 60.923 60.923 59.724 1.199 RESID 36 (R): CB 31.152 31.152 30.232 0.920 RESID 36 (R): H 7.672 7.672 7.600 0.072 RESID 37 (I): N 120.723 120.723 118.438 2.285 RESID 37 (I): HA 3.507 3.507 3.764 -0.257 RESID 37 (I): CA 65.351 65.351 65.368 -0.017 RESID 37 (I): CB 39.005 39.005 37.720 1.285 RESID 37 (I): H 8.765 8.765 8.414 0.351 RESID 38 (S): N 115.092 115.092 115.503 -0.411 RESID 38 (S): HA 4.046 4.046 3.954 0.092 RESID 38 (S): CA 62.824 62.824 61.611 1.213 RESID 38 (S): H 8.497 8.497 7.549 0.948 RESID 39 (T): N 117.670 117.670 117.827 -0.157 RESID 39 (T): HA 3.830 3.830 4.046 -0.216 RESID 39 (T): CA 66.827 66.827 66.096 0.731 RESID 39 (T): CB 68.609 68.609 68.631 -0.022 RESID 39 (T): H 7.994 7.994 7.698 0.296 RESID 40 (A): N 126.493 126.493 123.337 3.156 RESID 40 (A): HA 3.974 3.974 3.972 0.002 RESID 40 (A): CA 55.965 55.965 55.075 0.890 RESID 40 (A): CB 18.174 18.174 18.272 -0.098 RESID 40 (A): H 8.582 8.582 8.248 0.334 RESID 41 (A): N 117.430 117.430 120.684 -3.254 RESID 41 (A): HA 3.992 3.992 4.108 -0.116 RESID 41 (A): CA 55.659 55.659 54.646 1.013 RESID 41 (A): CB 18.091 18.091 18.837 -0.746 RESID 41 (A): H 8.569 8.569 8.462 0.107 RESID 42 (S): N 109.526 109.526 113.014 -3.488 RESID 42 (S): HA 3.531 3.531 4.154 -0.623 RESID 42 (S): CA 61.062 61.062 61.366 -0.304 RESID 42 (S): CB 62.510 62.510 62.970 -0.460 RESID 42 (S): H 7.819 7.819 8.336 -0.517 RESID 43 (T): N 117.562 117.562 115.902 1.660 RESID 43 (T): HA 3.920 3.920 4.228 -0.308 RESID 43 (T): CA 66.381 66.381 64.210 2.171 RESID 43 (T): CB 68.692 68.692 68.735 -0.043 RESID 43 (T): H 7.928 7.928 7.628 0.300 RESID 44 (L): N 119.551 119.551 122.689 -3.138 RESID 44 (L): HA 4.010 4.010 4.097 -0.087 RESID 44 (L): CA 57.776 57.776 57.911 -0.135 RESID 44 (L): CB 42.849 42.849 42.615 0.233 RESID 44 (L): H 7.859 7.859 7.792 0.067 RESID 45 (V): N 108.675 108.675 109.069 -0.394 RESID 45 (V): HA 5.052 5.052 4.760 0.292 RESID 45 (V): CA 60.004 60.004 59.232 0.772 RESID 45 (V): CB 32.238 32.238 30.792 1.446 RESID 45 (V): H 7.091 7.091 7.628 -0.537 RESID 46 (S): N 119.647 119.647 117.888 1.759 RESID 46 (S): HA 4.399 4.399 4.194 0.205 RESID 46 (S): CA 60.087 60.087 62.255 -2.168 RESID 46 (S): CB 63.568 63.568 63.236 0.332 RESID 46 (S): H 7.683 7.683 7.602 0.081 RESID 47 (G): N 113.261 113.261 107.172 6.089 RESID 47 (G): CA 45.968 45.968 46.355 -0.387 RESID 47 (G): H 9.021 9.021 8.621 0.400 RESID 48 (G): N 106.767 106.767 104.466 2.301 RESID 48 (G): CA 45.188 45.188 44.682 0.506 RESID 48 (G): H 8.377 8.377 7.963 0.414 RESID 49 (Y): N 115.928 115.928 114.680 1.248 RESID 49 (Y): HA 4.783 4.783 4.590 0.193 RESID 49 (Y): CA 55.492 55.492 54.650 0.842 RESID 49 (Y): CB 40.983 40.983 38.365 2.618 RESID 49 (Y): H 7.172 7.172 7.101 0.071 RESID 50 (L): N 121.178 121.178 124.819 -3.641 RESID 50 (L): HA 4.411 4.411 4.769 -0.358 RESID 50 (L): CA 55.408 55.408 55.161 0.247 RESID 50 (L): CB 41.927 41.927 41.465 0.462 RESID 50 (L): H 8.778 8.778 8.540 0.238 RESID 51 (N): N 127.388 127.388 126.368 1.020 RESID 51 (N): HA 5.112 5.112 5.082 0.030 RESID 51 (N): CA 50.730 50.730 52.061 -1.331 RESID 51 (N): CB 37.891 37.891 39.893 -2.002 RESID 51 (N): H 8.889 8.889 8.290 0.599 RESID 52 (T): N 116.910 116.910 122.188 -5.278 RESID 52 (T): HA 3.596 3.596 4.034 -0.438 RESID 52 (T): CA 66.088 66.088 64.626 1.461 RESID 52 (T): CB 67.968 67.968 68.362 -0.394 RESID 52 (T): H 8.487 8.487 8.692 -0.205 RESID 53 (A): N 123.549 123.549 122.098 1.451 RESID 53 (A): HA 4.220 4.220 4.288 -0.068 RESID 53 (A): CA 54.072 54.072 53.665 0.407 RESID 53 (A): CB 18.091 18.091 18.719 -0.628 RESID 53 (A): H 8.196 8.196 8.101 0.095 RESID 54 (A): N 117.819 117.819 119.233 -1.414 RESID 54 (A): HA 4.429 4.429 4.451 -0.022 RESID 54 (A): CA 52.345 52.345 52.721 -0.376 RESID 54 (A): CB 19.511 19.511 19.874 -0.363 RESID 54 (A): H 7.453 7.453 7.925 -0.472 RESID 55 (L): N 118.839 118.839 122.108 -3.269 RESID 55 (L): HA 4.076 4.076 4.086 -0.010 RESID 55 (L): CA 60.143 60.143 60.102 0.041 RESID 55 (L): CB 40.147 40.147 39.263 0.884 RESID 55 (L): H 7.542 7.542 7.772 -0.230 RESID 56 (P): HA 4.226 4.226 4.332 -0.106 RESID 56 (P): CA 67.189 67.189 65.438 1.752 RESID 56 (P): CB 30.456 30.456 31.021 -0.566 RESID 57 (S): N 111.792 111.792 115.545 -3.753 RESID 57 (S): HA 4.178 4.178 4.353 -0.175 RESID 57 (S): CA 61.814 61.814 61.892 -0.078 RESID 57 (S): CB 62.900 62.900 63.527 -0.627 RESID 57 (S): H 7.464 7.464 7.809 -0.345 RESID 58 (V): N 123.061 123.061 119.032 4.029 RESID 58 (V): HA 3.800 3.800 3.766 0.034 RESID 58 (V): CA 66.576 66.576 66.313 0.263 RESID 58 (V): CB 32.155 32.155 31.355 0.799 RESID 58 (V): H 7.947 7.947 8.453 -0.506 RESID 59 (I): N 119.546 119.546 120.207 -0.661 RESID 59 (I): HA 3.429 3.429 3.745 -0.316 RESID 59 (I): CA 66.130 66.130 65.049 1.081 RESID 59 (I): CB 37.641 37.641 37.353 0.288 RESID 59 (I): H 8.373 8.373 7.745 0.628 RESID 60 (A): N 120.585 120.585 121.440 -0.855 RESID 60 (A): HA 3.908 3.908 4.061 -0.153 RESID 60 (A): CA 55.826 55.826 55.012 0.814 RESID 60 (A): CB 18.536 18.536 18.038 0.497 RESID 60 (A): H 8.329 8.329 7.674 0.655 RESID 61 (D): N 119.393 119.393 120.134 -0.741 RESID 61 (D): HA 4.525 4.525 4.499 0.026 RESID 61 (D): CA 57.441 57.441 56.735 0.706 RESID 61 (D): CB 40.983 40.983 40.752 0.231 RESID 61 (D): H 8.292 8.292 7.616 0.676 RESID 62 (L): N 120.124 120.124 120.065 0.059 RESID 62 (L): HA 3.980 3.980 3.932 0.048 RESID 62 (L): CA 58.973 58.973 57.994 0.979 RESID 62 (L): CB 43.238 43.238 41.732 1.506 RESID 62 (L): H 8.480 8.480 7.828 0.652 RESID 63 (F): N 119.683 119.683 118.417 1.266 RESID 63 (F): HA 3.746 3.746 4.261 -0.515 RESID 63 (F): CA 62.343 62.343 60.776 1.567 RESID 63 (F): CB 39.897 39.897 38.754 1.143 RESID 63 (F): H 8.862 8.862 8.032 0.830 RESID 64 (A): N 121.095 121.095 121.807 -0.712 RESID 64 (A): HA 4.094 4.094 4.019 0.075 RESID 64 (A): CA 55.146 55.146 54.820 0.326 RESID 64 (A): CB 18.536 18.536 18.493 0.043 RESID 64 (A): H 7.992 7.992 7.735 0.257 RESID 65 (Q): N 117.555 117.555 118.372 -0.817 RESID 65 (Q): HA 4.040 4.040 3.977 0.063 RESID 65 (Q): CA 59.363 59.363 58.866 0.497 RESID 65 (Q): CB 30.122 30.122 28.858 1.264 RESID 65 (Q): H 8.427 8.427 8.443 -0.016 RESID 66 (V): N 121.105 121.105 115.075 6.030 RESID 66 (V): HA 3.261 3.261 3.891 -0.630 RESID 66 (V): CA 67.216 67.216 64.559 2.657 RESID 66 (V): CB 30.846 30.846 30.623 0.223 RESID 66 (V): H 9.233 9.233 8.114 1.119 RESID 67 (G): N 106.747 106.747 106.973 -0.226 RESID 67 (G): CA 47.360 47.360 46.620 0.740 RESID 67 (G): H 7.921 7.921 7.796 0.125 RESID 68 (A): N 121.263 121.263 122.070 -0.807 RESID 68 (A): HA 4.130 4.130 4.376 -0.246 RESID 68 (A): CA 54.322 54.322 54.075 0.247 RESID 68 (A): CB 18.759 18.759 18.465 0.294 RESID 68 (A): H 7.681 7.681 7.615 0.066 RESID 69 (S): N 110.165 110.165 113.729 -3.564 RESID 69 (S): HA 4.489 4.489 4.436 0.053 RESID 69 (S): CA 59.224 59.224 60.185 -0.961 RESID 69 (S): CB 64.626 64.626 64.053 0.573 RESID 69 (S): H 7.444 7.444 7.648 -0.204 RESID 70 (S): N 116.277 116.277 115.463 0.814 RESID 70 (S): HA 4.944 4.944 4.917 0.027 RESID 70 (S): CA 55.016 55.016 56.401 -1.385 RESID 70 (S): CB 63.596 63.596 63.845 -0.249 RESID 70 (S): H 7.258 7.258 7.633 -0.375 RESID 71 (P): HA 4.399 4.399 4.572 -0.173 RESID 71 (P): CA 63.847 63.847 63.591 0.256 RESID 71 (P): CB 31.486 31.486 32.197 -0.711 RESID 72 (G): N 110.119 110.119 106.885 3.234 RESID 72 (G): CA 45.968 45.968 44.429 1.539 RESID 72 (G): H 8.754 8.754 8.451 0.303 RESID 73 (V): N 118.846 118.846 120.704 -1.858 RESID 73 (V): HA 4.178 4.178 4.130 0.048 RESID 73 (V): CA 61.702 61.702 62.046 -0.344 RESID 73 (V): CB 32.322 32.322 33.631 -1.309 RESID 73 (V): H 7.162 7.162 7.295 -0.133 RESID 74 (S): N 122.172 122.172 117.096 5.076 RESID 74 (S): HA 4.345 4.345 4.634 -0.289 RESID 74 (S): CA 58.555 58.555 57.315 1.240 RESID 74 (S): CB 65.128 65.128 64.612 0.516 RESID 74 (S): H 8.819 8.819 8.126 0.693 RESID 75 (D): N 121.814 121.814 124.099 -2.285 RESID 75 (D): HA 4.328 4.328 4.355 -0.027 RESID 75 (D): CA 57.623 57.623 57.111 0.512 RESID 75 (D): CB 40.481 40.481 40.514 -0.033 RESID 75 (D): H 8.863 8.863 8.981 -0.118 RESID 76 (S): N 113.630 113.630 115.508 -1.878 RESID 76 (S): HA 4.046 4.046 4.202 -0.156 RESID 76 (S): CA 62.426 62.426 61.237 1.189 RESID 76 (S): CB 62.677 62.677 62.773 -0.096 RESID 76 (S): H 8.258 8.258 8.328 -0.070 RESID 77 (E): N 122.877 122.877 122.893 -0.016 RESID 77 (E): HA 3.746 3.746 4.044 -0.298 RESID 77 (E): CA 60.421 60.421 59.658 0.763 RESID 77 (E): CB 28.089 28.089 29.224 -1.135 RESID 77 (E): H 7.580 7.580 8.572 -0.992 RESID 78 (V): N 119.972 119.972 119.466 0.506 RESID 78 (V): HA 3.273 3.273 3.759 -0.486 RESID 78 (V): CA 67.467 67.467 65.925 1.542 RESID 78 (V): CB 31.041 31.041 31.822 -0.781 RESID 78 (V): H 8.160 8.160 7.990 0.170 RESID 79 (L): N 118.032 118.032 120.667 -2.635 RESID 79 (L): HA 3.998 3.998 4.325 -0.327 RESID 79 (L): CA 58.500 58.500 58.021 0.479 RESID 79 (L): CB 42.180 42.180 41.627 0.553 RESID 79 (L): H 7.972 7.972 7.400 0.572 RESID 80 (I): N 118.839 118.839 117.307 1.532 RESID 80 (I): HA 3.363 3.363 3.745 -0.382 RESID 80 (I): CA 66.771 66.771 63.172 3.599 RESID 80 (I): CB 37.891 37.891 36.225 1.666 RESID 80 (I): H 8.087 8.087 8.100 -0.013 RESID 81 (Q): N 120.371 120.371 119.002 1.369 RESID 81 (Q): HA 3.573 3.573 4.133 -0.560 RESID 81 (Q): CA 59.836 59.836 58.947 0.889 RESID 81 (Q): CB 28.451 28.451 28.242 0.208 RESID 81 (Q): H 8.540 8.540 7.494 1.046 RESID 82 (V): N 117.586 117.586 119.648 -2.062 RESID 82 (V): HA 3.327 3.327 3.900 -0.573 RESID 82 (V): CA 67.105 67.105 65.875 1.230 RESID 82 (V): CB 31.681 31.681 31.487 0.194 RESID 82 (V): H 8.542 8.542 7.558 0.984 RESID 83 (L): N 117.549 117.549 117.892 -0.343 RESID 83 (L): HA 3.980 3.980 4.364 -0.384 RESID 83 (L): CA 58.360 58.360 58.179 0.181 RESID 83 (L): CB 42.626 42.626 40.756 1.870 RESID 83 (L): H 8.290 8.290 7.686 0.604 RESID 84 (L): N 119.869 119.869 121.582 -1.713 RESID 84 (L): HA 3.914 3.914 4.074 -0.160 RESID 84 (L): CA 58.444 58.444 58.082 0.362 RESID 84 (L): CB 42.793 42.793 40.881 1.912 RESID 84 (L): H 8.842 8.842 7.583 1.259 RESID 85 (E): N 124.649 124.649 118.095 6.554 RESID 85 (E): HA 3.752 3.752 4.129 -0.377 RESID 85 (E): CA 61.591 61.591 58.651 2.941 RESID 85 (E): CB 28.618 28.618 29.175 -0.557 RESID 85 (E): H 8.559 8.559 7.822 0.737 RESID 86 (I): N 122.100 122.100 121.193 0.907 RESID 86 (I): HA 3.741 3.741 3.811 -0.070 RESID 86 (I): CA 65.100 65.100 65.328 -0.228 RESID 86 (I): CB 36.805 36.805 38.048 -1.243 RESID 86 (I): H 8.721 8.721 7.580 1.141 RESID 87 (V): N 121.777 121.777 119.714 2.063 RESID 87 (V): HA 3.333 3.333 3.639 -0.306 RESID 87 (V): CA 68.497 68.497 66.322 2.175 RESID 87 (V): CB 31.486 31.486 31.153 0.333 RESID 87 (V): H 9.057 9.057 7.788 1.269 RESID 88 (S): N 114.460 114.460 115.746 -1.286 RESID 88 (S): HA 3.992 3.992 4.146 -0.154 RESID 88 (S): CA 63.986 63.986 62.276 1.710 RESID 88 (S): H 8.231 8.231 7.941 0.290 RESID 89 (S): N 119.006 119.006 118.619 0.387 RESID 89 (S): HA 4.058 4.058 4.286 -0.228 RESID 89 (S): CA 63.735 63.735 61.446 2.289 RESID 89 (S): CB 63.735 63.735 63.272 0.463 RESID 89 (S): H 8.345 8.345 7.702 0.643 RESID 90 (L): N 120.763 120.763 121.451 -0.688 RESID 90 (L): HA 4.004 4.004 4.065 -0.061 RESID 90 (L): CA 57.998 57.998 57.978 0.020 RESID 90 (L): CB 43.044 43.044 41.071 1.973 RESID 90 (L): H 8.107 8.107 7.912 0.195 RESID 91 (I): N 119.966 119.966 119.289 0.677 RESID 91 (I): HA 3.693 3.693 3.661 0.032 RESID 91 (I): CA 63.485 63.485 64.496 -1.011 RESID 91 (I): CB 36.388 36.388 36.370 0.018 RESID 91 (I): H 8.848 8.848 8.632 0.216 RESID 92 (H): N 122.350 122.350 117.779 4.571 RESID 92 (H): HA 4.178 4.178 4.357 -0.179 RESID 92 (H): CA 61.619 61.619 59.249 2.370 RESID 92 (H): CB 31.180 31.180 29.616 1.564 RESID 92 (H): H 8.449 8.449 7.805 0.644 RESID 93 (I): N 116.982 116.982 119.091 -2.109 RESID 93 (I): HA 3.435 3.435 3.432 0.003 RESID 93 (I): CA 65.434 65.434 63.666 1.768 RESID 93 (I): CB 39.479 39.479 38.184 1.294 RESID 93 (I): H 8.027 8.027 7.321 0.706 RESID 94 (L): N 121.958 121.958 120.513 1.445 RESID 94 (L): HA 3.908 3.908 4.337 -0.429 RESID 94 (L): CA 58.110 58.110 56.267 1.843 RESID 94 (L): CB 42.737 42.737 40.371 2.366 RESID 94 (L): H 8.731 8.731 7.816 0.915 RESID 95 (S): N 116.100 116.100 112.403 3.697 RESID 95 (S): HA 4.351 4.351 4.182 0.169 RESID 95 (S): CA 62.148 62.148 60.910 1.238 RESID 95 (S): CB 63.485 63.485 63.452 0.033 RESID 95 (S): H 8.324 8.324 7.733 0.591 RESID 96 (S): N 115.637 115.637 115.902 -0.265 RESID 96 (S): HA 4.777 4.777 4.452 0.325 RESID 96 (S): CA 57.414 57.414 59.163 -1.749 RESID 96 (S): CB 64.432 64.432 64.618 -0.186 RESID 96 (S): H 7.148 7.148 7.566 -0.418 RESID 97 (S): N 114.673 114.673 118.324 -3.651 RESID 97 (S): HA 5.016 5.016 4.696 0.320 RESID 97 (S): CA 58.555 58.555 57.883 0.672 RESID 97 (S): CB 65.518 65.518 64.671 0.847 RESID 97 (S): H 7.220 7.220 7.763 -0.543 RESID 98 (S): N 117.029 117.029 118.180 -1.151 RESID 98 (S): HA 4.812 4.812 4.542 0.270 RESID 98 (S): CA 56.606 56.606 58.216 -1.610 RESID 98 (S): CB 63.986 63.986 65.463 -1.477 RESID 98 (S): H 8.509 8.509 8.528 -0.019 RESID 99 (V): N 129.588 129.588 121.534 8.054 RESID 99 (V): HA 4.028 4.028 3.605 0.423 RESID 99 (V): CA 63.485 63.485 63.790 -0.305 RESID 99 (V): CB 32.043 32.043 30.439 1.604 RESID 99 (V): H 8.816 8.816 8.894 -0.078 RESID 100 (G): N 117.022 117.022 109.952 7.070 RESID 100 (G): CA 44.575 44.575 46.094 -1.519 RESID 100 (G): H 7.721 7.721 7.912 -0.191 RESID 101 (Q): N 121.790 121.790 121.044 0.746 RESID 101 (Q): HA 4.244 4.244 4.438 -0.194 RESID 101 (Q): CA 55.436 55.436 54.718 0.718 RESID 101 (Q): CB 27.949 27.949 29.194 -1.245 RESID 101 (Q): H 8.307 8.307 8.419 -0.112 RESID 102 (V): N 126.466 126.466 123.838 2.628 RESID 102 (V): HA 3.513 3.513 3.879 -0.366 RESID 102 (V): CA 62.120 62.120 63.372 -1.252 RESID 102 (V): CB 32.767 32.767 32.253 0.514 RESID 102 (V): H 7.934 7.934 7.994 -0.060 RESID 103 (D): N 125.676 125.676 126.956 -1.280 RESID 103 (D): HA 4.705 4.705 4.747 -0.042 RESID 103 (D): CA 52.094 52.094 52.529 -0.435 RESID 103 (D): CB 40.426 40.426 41.426 -1.000 RESID 103 (D): H 8.504 8.504 7.889 0.615 RESID 104 (F): N 125.083 125.083 122.836 2.247 RESID 104 (F): HA 4.196 4.196 4.309 -0.113 RESID 104 (F): CA 60.895 60.895 58.827 2.068 RESID 104 (F): CB 38.226 38.226 39.303 -1.077 RESID 104 (F): H 8.586 8.586 8.793 -0.207 RESID 105 (S): N 115.340 115.340 117.476 -2.136 RESID 105 (S): HA 4.483 4.483 4.237 0.246 RESID 105 (S): CA 60.616 60.616 59.796 0.820 RESID 105 (S): CB 63.958 63.958 61.347 2.611 RESID 105 (S): H 8.697 8.697 8.439 0.258 RESID 106 (S): N 114.940 114.940 115.472 -0.532 RESID 106 (S): HA 4.869 4.869 4.597 0.272 RESID 106 (S): CA 57.298 57.298 58.036 -0.738 RESID 106 (S): CB 63.540 63.540 63.553 -0.013 RESID 106 (S): H 7.251 7.251 7.999 -0.748 RESID 107 (V): N 115.164 115.164 119.972 -4.808 RESID 107 (V): HA 3.154 3.154 3.841 -0.687 RESID 107 (V): CA 63.513 63.513 66.248 -2.735 RESID 107 (V): CB 31.681 31.681 31.114 0.567 RESID 107 (V): H 7.046 7.046 7.137 -0.091 RESID 108 (G): N 109.873 109.873 108.514 1.359 RESID 108 (G): CA 46.942 46.942 47.581 -0.639 RESID 108 (G): H 8.902 8.902 8.624 0.278 RESID 109 (S): N 117.265 117.265 116.615 0.650 RESID 109 (S): HA 4.381 4.381 4.318 0.063 RESID 109 (S): CA 61.591 61.591 61.178 0.413 RESID 109 (S): CB 62.677 62.677 63.049 -0.372 RESID 109 (S): H 8.272 8.272 8.204 0.068 RESID 110 (S): N 122.459 122.459 118.704 3.755 RESID 110 (S): HA 4.345 4.345 4.087 0.258 RESID 110 (S): CA 62.983 62.983 62.126 0.858 RESID 110 (S): CB 62.148 62.148 63.077 -0.929 RESID 110 (S): H 7.388 7.388 7.577 -0.189 RESID 111 (A): N 124.155 124.155 122.713 1.442 RESID 111 (A): HA 4.309 4.309 4.167 0.142 RESID 111 (A): CA 54.657 54.657 54.730 -0.073 RESID 111 (A): CB 18.397 18.397 18.194 0.203 RESID 111 (A): H 7.955 7.955 8.363 -0.408 RESID 112 (A): N 118.477 118.477 120.911 -2.434 RESID 112 (A): HA 4.100 4.100 4.081 0.019 RESID 112 (A): CA 54.879 54.879 54.598 0.281 RESID 112 (A): CB 18.091 18.091 18.395 -0.304 RESID 112 (A): H 8.086 8.086 7.668 0.418 RESID 113 (A): N 120.688 120.688 121.736 -1.048 RESID 113 (A): HA 4.178 4.178 4.014 0.164 RESID 113 (A): CA 55.130 55.130 55.063 0.067 RESID 113 (A): CB 17.562 17.562 18.141 -0.579 RESID 113 (A): H 7.465 7.465 8.054 -0.589 RESID 114 (V): N 121.278 121.278 117.990 3.288 RESID 114 (V): HA 3.339 3.339 3.754 -0.415 RESID 114 (V): CA 67.690 67.690 64.913 2.777 RESID 114 (V): CB 31.208 31.208 31.673 -0.465 RESID 114 (V): H 7.985 7.985 7.659 0.326 RESID 115 (G): N 107.544 107.544 106.376 1.168 RESID 115 (G): CA 47.722 47.722 46.871 0.851 RESID 115 (G): H 8.850 8.850 7.896 0.954 RESID 116 (Q): N 119.287 119.287 119.625 -0.338 RESID 116 (Q): HA 4.070 4.070 4.258 -0.188 RESID 116 (Q): CA 58.667 58.667 57.922 0.745 RESID 116 (Q): CB 28.451 28.451 28.893 -0.442 RESID 116 (Q): H 8.502 8.502 7.651 0.851 RESID 117 (S): N 116.633 116.633 116.737 -0.104 RESID 117 (S): HA 4.129 4.129 4.098 0.031 RESID 117 (S): CA 63.107 63.107 61.624 1.482 RESID 117 (S): CB 63.206 63.206 63.099 0.107 RESID 117 (S): H 7.851 7.851 7.714 0.137 RESID 118 (M): N 115.943 115.943 119.511 -3.568 RESID 118 (M): HA 4.363 4.363 4.026 0.337 RESID 118 (M): CA 55.102 55.102 58.748 -3.646 RESID 118 (M): CB 32.322 32.322 31.803 0.519 RESID 118 (M): H 7.536 7.536 7.765 -0.229 RESID 119 (Q): N 115.309 115.309 117.162 -1.853 RESID 119 (Q): HA 3.824 3.824 4.118 -0.294 RESID 119 (Q): CA 58.082 58.082 58.149 -0.067 RESID 119 (Q): CB 27.894 27.894 28.145 -0.252 RESID 119 (Q): H 7.535 7.535 7.651 -0.116 RESID 120 (V): N 114.558 114.558 113.200 1.358 RESID 120 (V): HA 4.004 4.004 4.073 -0.069 RESID 120 (V): CA 64.348 64.348 64.020 0.328 RESID 120 (V): CB 31.820 31.820 32.128 -0.308 RESID 120 (V): H 7.434 7.434 7.859 -0.425 RESID 121 (V): N 114.479 114.479 118.702 -4.223 RESID 121 (V): HA 3.920 3.920 3.794 0.126 RESID 121 (V): CA 62.761 62.761 64.444 -1.683 RESID 121 (V): CB 31.208 31.208 32.054 -0.846 RESID 121 (V): H 7.097 7.097 7.344 -0.247 RESID 122 (M): N 117.852 117.852 117.596 0.256 RESID 122 (M): HA 4.333 4.333 4.571 -0.238 RESID 122 (M): CA 55.687 55.687 54.843 0.844 RESID 122 (M): CB 32.405 32.405 32.969 -0.564 RESID 122 (M): H 7.422 7.422 7.679 -0.257 N HA C CA CB H RESID 19 (T): 1.174 -0.044 ----- 0.303 -0.442 -0.026 RESID 20 (T): 4.469 -0.258 ----- 0.449 -0.483 -0.131 RESID 21 (V): 1.214 -0.413 ----- 1.502 -0.367 1.185 RESID 22 (A): 6.004 -0.261 ----- 2.061 -0.313 0.592 RESID 23 (S): -1.092 -0.228 ----- 0.462 -1.089 0.568 RESID 24 (T): -3.107 0.285 ----- -1.392 0.416 0.149 RESID 25 (T): -0.392 -0.151 ----- 0.391 -0.283 0.200 RESID 26 (S): 0.080 -0.007 ----- 0.512 -0.053 -0.741 RESID 27 (R): 3.608 -0.233 ----- 1.721 -1.080 0.205 RESID 28 (L): -0.850 -0.450 ----- -0.497 1.357 0.611 RESID 29 (S): -2.440 -0.045 ----- -0.712 0.822 -0.528 RESID 30 (T): -3.078 -0.041 ----- 1.179 2.130 0.131 RESID 31 (A): 1.353 -0.015 ----- 0.439 -0.414 0.386 RESID 32 (E): -0.662 0.021 ----- 0.888 -0.775 1.226 RESID 33 (A): 1.450 -0.096 ----- 0.565 1.411 -0.310 RESID 34 (S): -2.172 0.008 ----- 0.699 ----- 0.257 RESID 35 (S): -2.456 0.041 ----- 0.042 -0.218 -0.213 RESID 36 (R): 1.351 0.031 ----- 1.199 0.920 0.072 RESID 37 (I): 2.285 -0.257 ----- -0.017 1.285 0.351 RESID 38 (S): -0.411 0.092 ----- 1.213 ----- 0.948 RESID 39 (T): -0.157 -0.216 ----- 0.731 -0.022 0.296 RESID 40 (A): 3.156 0.002 ----- 0.890 -0.098 0.334 RESID 41 (A): -3.254 -0.116 ----- 1.013 -0.746 0.107 RESID 42 (S): -3.488 -0.623 ----- -0.304 -0.460 -0.517 RESID 43 (T): 1.660 -0.308 ----- 2.171 -0.043 0.300 RESID 44 (L): -3.138 -0.087 ----- -0.135 0.233 0.067 RESID 45 (V): -0.394 0.292 ----- 0.772 1.446 -0.537 RESID 46 (S): 1.759 0.205 ----- -2.168 0.332 0.081 RESID 47 (G): 6.089 ----- ----- -0.387 ----- 0.400 RESID 48 (G): 2.301 ----- ----- 0.506 ----- 0.414 RESID 49 (Y): 1.248 0.193 ----- 0.842 2.618 0.071 RESID 50 (L): -3.641 -0.358 ----- 0.247 0.462 0.238 RESID 51 (N): 1.020 0.030 ----- -1.331 -2.002 0.599 RESID 52 (T): -5.278 -0.438 ----- 1.461 -0.394 -0.205 RESID 53 (A): 1.451 -0.068 ----- 0.407 -0.628 0.095 RESID 54 (A): -1.414 -0.022 ----- -0.376 -0.363 -0.472 RESID 55 (L): -3.269 -0.010 ----- 0.041 0.884 -0.230 RESID 56 (P): ----- -0.106 ----- 1.752 -0.566 ----- RESID 57 (S): -3.753 -0.175 ----- -0.078 -0.627 -0.345 RESID 58 (V): 4.029 0.034 ----- 0.263 0.799 -0.506 RESID 59 (I): -0.661 -0.316 ----- 1.081 0.288 0.628 RESID 60 (A): -0.855 -0.153 ----- 0.814 0.497 0.655 RESID 61 (D): -0.741 0.026 ----- 0.706 0.231 0.676 RESID 62 (L): 0.059 0.048 ----- 0.979 1.506 0.652 RESID 63 (F): 1.266 -0.515 ----- 1.567 1.143 0.830 RESID 64 (A): -0.712 0.075 ----- 0.326 0.043 0.257 RESID 65 (Q): -0.817 0.063 ----- 0.497 1.264 -0.016 RESID 66 (V): 6.030 -0.630 ----- 2.657 0.223 1.119 RESID 67 (G): -0.226 ----- ----- 0.740 ----- 0.125 RESID 68 (A): -0.807 -0.246 ----- 0.247 0.294 0.066 RESID 69 (S): -3.564 0.053 ----- -0.961 0.573 -0.204 RESID 70 (S): 0.814 0.027 ----- -1.385 -0.249 -0.375 RESID 71 (P): ----- -0.173 ----- 0.256 -0.711 ----- RESID 72 (G): 3.234 ----- ----- 1.539 ----- 0.303 RESID 73 (V): -1.858 0.048 ----- -0.344 -1.309 -0.133 RESID 74 (S): 5.076 -0.289 ----- 1.240 0.516 0.693 RESID 75 (D): -2.285 -0.027 ----- 0.512 -0.033 -0.118 RESID 76 (S): -1.878 -0.156 ----- 1.189 -0.096 -0.070 RESID 77 (E): -0.016 -0.298 ----- 0.763 -1.135 -0.992 RESID 78 (V): 0.506 -0.486 ----- 1.542 -0.781 0.170 RESID 79 (L): -2.635 -0.327 ----- 0.479 0.553 0.572 RESID 80 (I): 1.532 -0.382 ----- 3.599 1.666 -0.013 RESID 81 (Q): 1.369 -0.560 ----- 0.889 0.208 1.046 RESID 82 (V): -2.062 -0.573 ----- 1.230 0.194 0.984 RESID 83 (L): -0.343 -0.384 ----- 0.181 1.870 0.604 RESID 84 (L): -1.713 -0.160 ----- 0.362 1.912 1.259 RESID 85 (E): 6.554 -0.377 ----- 2.941 -0.557 0.737 RESID 86 (I): 0.907 -0.070 ----- -0.228 -1.243 1.141 RESID 87 (V): 2.063 -0.306 ----- 2.175 0.333 1.269 RESID 88 (S): -1.286 -0.154 ----- 1.710 ----- 0.290 RESID 89 (S): 0.387 -0.228 ----- 2.289 0.463 0.643 RESID 90 (L): -0.688 -0.061 ----- 0.020 1.973 0.195 RESID 91 (I): 0.677 0.032 ----- -1.011 0.018 0.216 RESID 92 (H): 4.571 -0.179 ----- 2.370 1.564 0.644 RESID 93 (I): -2.109 0.003 ----- 1.768 1.294 0.706 RESID 94 (L): 1.445 -0.429 ----- 1.843 2.366 0.915 RESID 95 (S): 3.697 0.169 ----- 1.238 0.033 0.591 RESID 96 (S): -0.265 0.325 ----- -1.749 -0.186 -0.418 RESID 97 (S): -3.651 0.320 ----- 0.672 0.847 -0.543 RESID 98 (S): -1.151 0.270 ----- -1.610 -1.477 -0.019 RESID 99 (V): 8.054 0.423 ----- -0.305 1.604 -0.078 RESID 100 (G): 7.070 ----- ----- -1.519 ----- -0.191 RESID 101 (Q): 0.746 -0.194 ----- 0.718 -1.245 -0.112 RESID 102 (V): 2.628 -0.366 ----- -1.252 0.514 -0.060 RESID 103 (D): -1.280 -0.042 ----- -0.435 -1.000 0.615 RESID 104 (F): 2.247 -0.113 ----- 2.068 -1.077 -0.207 RESID 105 (S): -2.136 0.246 ----- 0.820 2.611 0.258 RESID 106 (S): -0.532 0.272 ----- -0.738 -0.013 -0.748 RESID 107 (V): -4.808 -0.687 ----- -2.735 0.567 -0.091 RESID 108 (G): 1.359 ----- ----- -0.639 ----- 0.278 RESID 109 (S): 0.650 0.063 ----- 0.413 -0.372 0.068 RESID 110 (S): 3.755 0.258 ----- 0.858 -0.929 -0.189 RESID 111 (A): 1.442 0.142 ----- -0.073 0.203 -0.408 RESID 112 (A): -2.434 0.019 ----- 0.281 -0.304 0.418 RESID 113 (A): -1.048 0.164 ----- 0.067 -0.579 -0.589 RESID 114 (V): 3.288 -0.415 ----- 2.777 -0.465 0.326 RESID 115 (G): 1.168 ----- ----- 0.851 ----- 0.954 RESID 116 (Q): -0.338 -0.188 ----- 0.745 -0.442 0.851 RESID 117 (S): -0.104 0.031 ----- 1.482 0.107 0.137 RESID 118 (M): -3.568 0.337 ----- -3.646 0.519 -0.229 RESID 119 (Q): -1.853 -0.294 ----- -0.067 -0.252 -0.116 RESID 120 (V): 1.358 -0.069 ----- 0.328 -0.308 -0.425 RESID 121 (V): -4.223 0.126 ----- -1.683 -0.846 -0.247 RESID 122 (M): 0.256 -0.238 ----- 0.844 -0.564 -0.257 DATA CS_STAT_INFO N RMS: 2.719 ppm Count: 103 Average Difference: -0.211 +/- 2.724 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 113 Average Difference: 0.057 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.275 ppm Count: 105 Average Difference: -0.472 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 0.974 ppm Count: 94 Average Difference: -0.165 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 103 Average Difference: -0.195 +/- 0.498 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 18 (G): N 109.816 109.816 110.079 -0.263 RESID 18 (G): CA 47.611 47.611 47.601 0.010 RESID 18 (G): H 8.463 8.463 8.555 -0.092 RESID 19 (T): N 116.547 116.547 115.336 1.211 RESID 19 (T): HA 4.064 4.064 4.186 -0.122 RESID 19 (T): CA 65.908 65.908 65.346 0.562 RESID 19 (T): CB 68.470 68.470 68.655 -0.185 RESID 19 (T): H 8.029 8.029 8.032 -0.003 RESID 20 (T): N 120.442 120.442 117.492 2.950 RESID 20 (T): HA 4.046 4.046 4.082 -0.036 RESID 20 (T): CA 66.353 66.353 66.025 0.328 RESID 20 (T): CB 68.386 68.386 68.678 -0.292 RESID 20 (T): H 7.786 7.786 7.903 -0.117 RESID 21 (V): N 123.898 123.898 122.169 1.729 RESID 21 (V): HA 3.417 3.417 3.809 -0.392 RESID 21 (V): CA 67.272 67.272 65.892 1.380 RESID 21 (V): CB 31.458 31.458 31.681 -0.223 RESID 21 (V): H 8.731 8.731 8.070 0.661 RESID 22 (A): N 125.683 125.683 119.268 6.415 RESID 22 (A): HA 4.046 4.046 4.302 -0.256 RESID 22 (A): CA 55.965 55.965 53.853 2.112 RESID 22 (A): CB 18.174 18.174 18.466 -0.292 RESID 22 (A): H 8.386 8.386 7.536 0.850 RESID 23 (S): N 112.713 112.713 114.071 -1.358 RESID 23 (S): HA 4.190 4.190 4.468 -0.278 RESID 23 (S): CA 61.522 61.522 60.983 0.538 RESID 23 (S): CB 62.983 62.983 64.101 -1.118 RESID 23 (S): H 8.044 8.044 7.573 0.471 RESID 24 (T): N 112.668 112.668 115.317 -2.649 RESID 24 (T): HA 4.471 4.471 4.038 0.433 RESID 24 (T): CA 64.543 64.543 66.098 -1.555 RESID 24 (T): CB 69.333 69.333 68.756 0.577 RESID 24 (T): H 8.269 8.269 8.092 0.177 RESID 25 (T): N 114.255 114.255 114.403 -0.148 RESID 25 (T): HA 3.950 3.950 4.107 -0.157 RESID 25 (T): CA 66.576 66.576 66.052 0.523 RESID 25 (T): CB 68.414 68.414 68.604 -0.190 RESID 25 (T): H 8.317 8.317 7.899 0.418 RESID 26 (S): N 118.135 118.135 118.160 -0.025 RESID 26 (S): HA 4.321 4.321 4.272 0.049 RESID 26 (S): CA 61.925 61.925 60.840 1.085 RESID 26 (S): CB 62.816 62.816 63.011 -0.195 RESID 26 (S): H 7.622 7.622 7.640 -0.018 RESID 27 (R): N 123.397 123.397 119.426 3.971 RESID 27 (R): HA 4.082 4.082 4.342 -0.260 RESID 27 (R): CA 59.474 59.474 57.867 1.607 RESID 27 (R): CB 29.008 29.008 30.103 -1.095 RESID 27 (R): H 7.822 7.822 7.579 0.243 RESID 28 (L): N 119.406 119.406 120.078 -0.672 RESID 28 (L): HA 3.818 3.818 4.290 -0.472 RESID 28 (L): CA 56.578 56.578 56.902 -0.324 RESID 28 (L): CB 43.378 43.378 42.227 1.151 RESID 28 (L): H 8.098 8.098 7.515 0.583 RESID 29 (S): N 109.586 109.586 113.013 -3.427 RESID 29 (S): HA 4.507 4.507 4.481 0.026 RESID 29 (S): CA 58.611 58.611 59.521 -0.910 RESID 29 (S): CB 64.320 64.320 63.359 0.961 RESID 29 (S): H 7.121 7.121 7.779 -0.658 RESID 30 (T): N 111.114 111.114 113.311 -2.197 RESID 30 (T): HA 4.465 4.465 4.594 -0.129 RESID 30 (T): CA 61.312 61.312 60.450 0.862 RESID 30 (T): CB 73.148 73.148 70.965 2.183 RESID 30 (T): H 7.399 7.399 7.387 0.012 RESID 31 (A): N 125.940 125.940 124.194 1.746 RESID 31 (A): HA 4.118 4.118 4.006 0.112 RESID 31 (A): CA 55.130 55.130 54.928 0.202 RESID 31 (A): CB 18.230 18.230 18.441 -0.211 RESID 31 (A): H 9.066 9.066 8.712 0.354 RESID 32 (E): N 118.148 118.148 118.770 -0.622 RESID 32 (E): HA 3.986 3.986 3.965 0.021 RESID 32 (E): CA 60.659 60.659 59.723 0.936 RESID 32 (E): CB 28.673 28.673 29.431 -0.758 RESID 32 (E): H 9.041 9.041 7.868 1.173 RESID 33 (A): N 122.626 122.626 121.096 1.530 RESID 33 (A): HA 3.992 3.992 4.335 -0.343 RESID 33 (A): CA 55.548 55.548 54.826 0.722 RESID 33 (A): CB 19.539 19.539 18.361 1.178 RESID 33 (A): H 7.393 7.393 7.660 -0.267 RESID 34 (S): N 113.076 113.076 114.640 -1.564 RESID 34 (S): HA 3.986 3.986 4.008 -0.022 RESID 34 (S): CA 63.230 63.230 61.947 1.284 RESID 34 (S): H 7.924 7.924 7.679 0.244 RESID 35 (S): N 116.040 116.040 117.723 -1.683 RESID 35 (S): HA 4.196 4.196 4.119 0.077 RESID 35 (S): CA 62.009 62.009 61.457 0.552 RESID 35 (S): CB 62.928 62.928 63.057 -0.129 RESID 35 (S): H 7.862 7.862 7.928 -0.067 RESID 36 (R): N 122.686 122.686 121.292 1.394 RESID 36 (R): HA 3.974 3.974 3.922 0.052 RESID 36 (R): CA 60.923 60.923 59.817 1.106 RESID 36 (R): CB 31.152 31.152 30.188 0.964 RESID 36 (R): H 7.672 7.672 7.649 0.023 RESID 37 (I): N 120.723 120.723 119.057 1.666 RESID 37 (I): HA 3.507 3.507 3.679 -0.172 RESID 37 (I): CA 65.351 65.351 65.578 -0.227 RESID 37 (I): CB 39.005 39.005 37.897 1.108 RESID 37 (I): H 8.765 8.765 8.260 0.505 RESID 38 (S): N 115.092 115.092 115.380 -0.288 RESID 38 (S): HA 4.046 4.046 3.943 0.103 RESID 38 (S): CA 62.824 62.824 61.733 1.091 RESID 38 (S): H 8.497 8.497 7.863 0.634 RESID 39 (T): N 117.670 117.670 118.074 -0.404 RESID 39 (T): HA 3.830 3.830 4.077 -0.247 RESID 39 (T): CA 66.827 66.827 65.910 0.917 RESID 39 (T): CB 68.609 68.609 68.701 -0.091 RESID 39 (T): H 7.994 7.994 7.671 0.323 RESID 40 (A): N 126.493 126.493 123.438 3.055 RESID 40 (A): HA 3.974 3.974 3.975 -0.001 RESID 40 (A): CA 55.965 55.965 55.053 0.912 RESID 40 (A): CB 18.174 18.174 18.276 -0.102 RESID 40 (A): H 8.582 8.582 8.055 0.527 RESID 41 (A): N 117.430 117.430 120.699 -3.269 RESID 41 (A): HA 3.992 3.992 4.039 -0.047 RESID 41 (A): CA 55.659 55.659 54.600 1.059 RESID 41 (A): CB 18.091 18.091 18.710 -0.619 RESID 41 (A): H 8.569 8.569 8.496 0.073 RESID 42 (S): N 109.526 109.526 113.384 -3.858 RESID 42 (S): HA 3.531 3.531 4.073 -0.542 RESID 42 (S): CA 61.062 61.062 61.248 -0.186 RESID 42 (S): CB 62.510 62.510 63.044 -0.534 RESID 42 (S): H 7.819 7.819 8.339 -0.520 RESID 43 (T): N 117.562 117.562 116.589 0.973 RESID 43 (T): HA 3.920 3.920 4.190 -0.270 RESID 43 (T): CA 66.381 66.381 64.735 1.646 RESID 43 (T): CB 68.692 68.692 68.891 -0.200 RESID 43 (T): H 7.928 7.928 7.572 0.356 RESID 44 (L): N 119.551 119.551 121.779 -2.228 RESID 44 (L): HA 4.010 4.010 4.119 -0.109 RESID 44 (L): CA 57.776 57.776 57.779 -0.003 RESID 44 (L): CB 42.849 42.849 42.908 -0.059 RESID 44 (L): H 7.859 7.859 7.747 0.112 RESID 45 (V): N 108.675 108.675 108.608 0.067 RESID 45 (V): HA 5.052 5.052 4.761 0.291 RESID 45 (V): CA 60.004 60.004 59.376 0.628 RESID 45 (V): CB 32.238 32.238 30.715 1.523 RESID 45 (V): H 7.091 7.091 7.659 -0.568 RESID 46 (S): N 119.647 119.647 119.191 0.456 RESID 46 (S): HA 4.399 4.399 4.346 0.053 RESID 46 (S): CA 60.087 60.087 59.047 1.040 RESID 46 (S): CB 63.568 63.568 62.122 1.446 RESID 46 (S): H 7.683 7.683 8.016 -0.333 RESID 47 (G): N 113.261 113.261 113.931 -0.670 RESID 47 (G): CA 45.968 45.968 45.570 0.398 RESID 47 (G): H 9.021 9.021 8.351 0.670 RESID 48 (G): N 106.767 106.767 107.303 -0.536 RESID 48 (G): CA 45.188 45.188 45.322 -0.134 RESID 48 (G): H 8.377 8.377 7.985 0.392 RESID 49 (Y): N 115.928 115.928 114.714 1.214 RESID 49 (Y): HA 4.783 4.783 4.587 0.196 RESID 49 (Y): CA 55.492 55.492 55.471 0.021 RESID 49 (Y): CB 40.983 40.983 38.557 2.426 RESID 49 (Y): H 7.172 7.172 7.364 -0.193 RESID 50 (L): N 121.178 121.178 124.768 -3.590 RESID 50 (L): HA 4.411 4.411 5.046 -0.635 RESID 50 (L): CA 55.408 55.408 54.919 0.489 RESID 50 (L): CB 41.927 41.927 41.628 0.299 RESID 50 (L): H 8.778 8.778 8.492 0.286 RESID 51 (N): N 127.388 127.388 126.100 1.288 RESID 51 (N): HA 5.112 5.112 5.066 0.046 RESID 51 (N): CA 50.730 50.730 52.399 -1.669 RESID 51 (N): CB 37.891 37.891 40.168 -2.277 RESID 51 (N): H 8.889 8.889 8.263 0.626 RESID 52 (T): N 116.910 116.910 121.680 -4.770 RESID 52 (T): HA 3.596 3.596 4.150 -0.554 RESID 52 (T): CA 66.088 66.088 64.693 1.395 RESID 52 (T): CB 67.968 67.968 68.616 -0.648 RESID 52 (T): H 8.487 8.487 8.652 -0.165 RESID 53 (A): N 123.549 123.549 121.976 1.573 RESID 53 (A): HA 4.220 4.220 4.303 -0.083 RESID 53 (A): CA 54.072 54.072 53.352 0.720 RESID 53 (A): CB 18.091 18.091 18.539 -0.448 RESID 53 (A): H 8.196 8.196 7.872 0.324 RESID 54 (A): N 117.819 117.819 119.162 -1.343 RESID 54 (A): HA 4.429 4.429 4.531 -0.102 RESID 54 (A): CA 52.345 52.345 52.455 -0.110 RESID 54 (A): CB 19.511 19.511 20.187 -0.676 RESID 54 (A): H 7.453 7.453 7.715 -0.262 RESID 55 (L): N 118.839 118.839 122.120 -3.281 RESID 55 (L): HA 4.076 4.076 4.095 -0.019 RESID 55 (L): CA 60.143 60.143 60.127 0.016 RESID 55 (L): CB 40.147 40.147 39.273 0.874 RESID 55 (L): H 7.542 7.542 7.788 -0.246 RESID 56 (P): HA 4.226 4.226 4.387 -0.161 RESID 56 (P): CA 67.189 67.189 65.444 1.745 RESID 56 (P): CB 30.456 30.456 31.041 -0.585 RESID 57 (S): N 111.792 111.792 115.952 -4.160 RESID 57 (S): HA 4.178 4.178 4.367 -0.189 RESID 57 (S): CA 61.814 61.814 61.510 0.305 RESID 57 (S): CB 62.900 62.900 63.139 -0.238 RESID 57 (S): H 7.464 7.464 7.872 -0.408 RESID 58 (V): N 123.061 123.061 119.611 3.450 RESID 58 (V): HA 3.800 3.800 3.728 0.072 RESID 58 (V): CA 66.576 66.576 66.391 0.184 RESID 58 (V): CB 32.155 32.155 31.227 0.928 RESID 58 (V): H 7.947 7.947 8.536 -0.589 RESID 59 (I): N 119.546 119.546 120.397 -0.851 RESID 59 (I): HA 3.429 3.429 3.759 -0.330 RESID 59 (I): CA 66.130 66.130 65.234 0.896 RESID 59 (I): CB 37.641 37.641 37.382 0.259 RESID 59 (I): H 8.373 8.373 7.753 0.620 RESID 60 (A): N 120.585 120.585 121.149 -0.564 RESID 60 (A): HA 3.908 3.908 4.016 -0.108 RESID 60 (A): CA 55.826 55.826 54.768 1.058 RESID 60 (A): CB 18.536 18.536 18.171 0.365 RESID 60 (A): H 8.329 8.329 7.650 0.679 RESID 61 (D): N 119.393 119.393 119.852 -0.459 RESID 61 (D): HA 4.525 4.525 4.450 0.075 RESID 61 (D): CA 57.441 57.441 57.157 0.284 RESID 61 (D): CB 40.983 40.983 40.917 0.066 RESID 61 (D): H 8.292 8.292 7.610 0.682 RESID 62 (L): N 120.124 120.124 120.206 -0.082 RESID 62 (L): HA 3.980 3.980 3.900 0.080 RESID 62 (L): CA 58.973 58.973 58.149 0.824 RESID 62 (L): CB 43.238 43.238 41.765 1.473 RESID 62 (L): H 8.480 8.480 7.892 0.588 RESID 63 (F): N 119.683 119.683 117.802 1.881 RESID 63 (F): HA 3.746 3.746 4.216 -0.470 RESID 63 (F): CA 62.343 62.343 60.717 1.626 RESID 63 (F): CB 39.897 39.897 39.157 0.740 RESID 63 (F): H 8.862 8.862 7.968 0.894 RESID 64 (A): N 121.095 121.095 121.146 -0.051 RESID 64 (A): HA 4.094 4.094 4.133 -0.039 RESID 64 (A): CA 55.146 55.146 54.903 0.243 RESID 64 (A): CB 18.536 18.536 18.489 0.047 RESID 64 (A): H 7.992 7.992 7.752 0.240 RESID 65 (Q): N 117.555 117.555 118.551 -0.996 RESID 65 (Q): HA 4.040 4.040 4.013 0.027 RESID 65 (Q): CA 59.363 59.363 59.312 0.051 RESID 65 (Q): CB 30.122 30.122 28.707 1.415 RESID 65 (Q): H 8.427 8.427 8.402 0.024 RESID 66 (V): N 121.105 121.105 115.197 5.908 RESID 66 (V): HA 3.261 3.261 3.789 -0.528 RESID 66 (V): CA 67.216 67.216 65.779 1.437 RESID 66 (V): CB 30.846 30.846 31.128 -0.282 RESID 66 (V): H 9.233 9.233 8.192 1.041 RESID 67 (G): N 106.747 106.747 107.021 -0.274 RESID 67 (G): CA 47.360 47.360 46.661 0.699 RESID 67 (G): H 7.921 7.921 7.787 0.135 RESID 68 (A): N 121.263 121.263 121.939 -0.676 RESID 68 (A): HA 4.130 4.130 4.356 -0.226 RESID 68 (A): CA 54.322 54.322 54.202 0.120 RESID 68 (A): CB 18.759 18.759 18.536 0.223 RESID 68 (A): H 7.681 7.681 7.645 0.036 RESID 69 (S): N 110.165 110.165 113.123 -2.958 RESID 69 (S): HA 4.489 4.489 4.418 0.071 RESID 69 (S): CA 59.224 59.224 59.495 -0.271 RESID 69 (S): CB 64.626 64.626 63.724 0.902 RESID 69 (S): H 7.444 7.444 7.592 -0.148 RESID 70 (S): N 116.277 116.277 116.913 -0.636 RESID 70 (S): HA 4.944 4.944 4.947 -0.003 RESID 70 (S): CA 55.016 55.016 56.391 -1.375 RESID 70 (S): CB 63.596 63.596 63.595 0.001 RESID 70 (S): H 7.258 7.258 7.670 -0.412 RESID 71 (P): HA 4.399 4.399 4.624 -0.225 RESID 71 (P): CA 63.847 63.847 63.832 0.015 RESID 71 (P): CB 31.486 31.486 32.123 -0.637 RESID 72 (G): N 110.119 110.119 106.750 3.369 RESID 72 (G): CA 45.968 45.968 44.432 1.536 RESID 72 (G): H 8.754 8.754 8.498 0.256 RESID 73 (V): N 118.846 118.846 118.991 -0.145 RESID 73 (V): HA 4.178 4.178 3.970 0.208 RESID 73 (V): CA 61.702 61.702 61.867 -0.165 RESID 73 (V): CB 32.322 32.322 33.313 -0.991 RESID 73 (V): H 7.162 7.162 7.161 0.001 RESID 74 (S): N 122.172 122.172 118.232 3.940 RESID 74 (S): HA 4.345 4.345 4.632 -0.287 RESID 74 (S): CA 58.555 58.555 57.422 1.133 RESID 74 (S): CB 65.128 65.128 64.718 0.410 RESID 74 (S): H 8.819 8.819 8.274 0.545 RESID 75 (D): N 121.814 121.814 124.338 -2.524 RESID 75 (D): HA 4.328 4.328 4.414 -0.086 RESID 75 (D): CA 57.623 57.623 57.190 0.433 RESID 75 (D): CB 40.481 40.481 40.707 -0.226 RESID 75 (D): H 8.863 8.863 9.111 -0.248 RESID 76 (S): N 113.630 113.630 115.427 -1.797 RESID 76 (S): HA 4.046 4.046 4.280 -0.234 RESID 76 (S): CA 62.426 62.426 60.781 1.645 RESID 76 (S): CB 62.677 62.677 63.137 -0.460 RESID 76 (S): H 8.258 8.258 8.039 0.219 RESID 77 (E): N 122.877 122.877 122.543 0.334 RESID 77 (E): HA 3.746 3.746 4.055 -0.309 RESID 77 (E): CA 60.421 60.421 59.259 1.162 RESID 77 (E): CB 28.089 28.089 28.970 -0.881 RESID 77 (E): H 7.580 7.580 8.501 -0.921 RESID 78 (V): N 119.972 119.972 119.028 0.944 RESID 78 (V): HA 3.273 3.273 3.628 -0.355 RESID 78 (V): CA 67.467 67.467 65.613 1.854 RESID 78 (V): CB 31.041 31.041 31.070 -0.028 RESID 78 (V): H 8.160 8.160 7.936 0.224 RESID 79 (L): N 118.032 118.032 121.163 -3.131 RESID 79 (L): HA 3.998 3.998 4.199 -0.201 RESID 79 (L): CA 58.500 58.500 57.837 0.663 RESID 79 (L): CB 42.180 42.180 41.611 0.569 RESID 79 (L): H 7.972 7.972 7.282 0.690 RESID 80 (I): N 118.839 118.839 117.341 1.498 RESID 80 (I): HA 3.363 3.363 3.692 -0.329 RESID 80 (I): CA 66.771 66.771 63.508 3.264 RESID 80 (I): CB 37.891 37.891 36.312 1.579 RESID 80 (I): H 8.087 8.087 8.320 -0.233 RESID 81 (Q): N 120.371 120.371 119.435 0.936 RESID 81 (Q): HA 3.573 3.573 4.073 -0.500 RESID 81 (Q): CA 59.836 59.836 59.271 0.565 RESID 81 (Q): CB 28.451 28.451 28.469 -0.018 RESID 81 (Q): H 8.540 8.540 7.428 1.111 RESID 82 (V): N 117.586 117.586 119.704 -2.118 RESID 82 (V): HA 3.327 3.327 3.797 -0.470 RESID 82 (V): CA 67.105 67.105 66.317 0.788 RESID 82 (V): CB 31.681 31.681 31.921 -0.240 RESID 82 (V): H 8.542 8.542 7.375 1.167 RESID 83 (L): N 117.549 117.549 117.801 -0.252 RESID 83 (L): HA 3.980 3.980 4.228 -0.248 RESID 83 (L): CA 58.360 58.360 58.082 0.278 RESID 83 (L): CB 42.626 42.626 40.855 1.770 RESID 83 (L): H 8.290 8.290 7.962 0.328 RESID 84 (L): N 119.869 119.869 121.401 -1.532 RESID 84 (L): HA 3.914 3.914 4.083 -0.169 RESID 84 (L): CA 58.444 58.444 58.056 0.388 RESID 84 (L): CB 42.793 42.793 40.733 2.059 RESID 84 (L): H 8.842 8.842 7.560 1.282 RESID 85 (E): N 124.649 124.649 118.857 5.792 RESID 85 (E): HA 3.752 3.752 4.080 -0.328 RESID 85 (E): CA 61.591 61.591 59.329 2.262 RESID 85 (E): CB 28.618 28.618 29.642 -1.024 RESID 85 (E): H 8.559 8.559 7.973 0.586 RESID 86 (I): N 122.100 122.100 121.159 0.941 RESID 86 (I): HA 3.741 3.741 3.780 -0.039 RESID 86 (I): CA 65.100 65.100 65.552 -0.452 RESID 86 (I): CB 36.805 36.805 38.133 -1.328 RESID 86 (I): H 8.721 8.721 7.567 1.154 RESID 87 (V): N 121.777 121.777 119.468 2.309 RESID 87 (V): HA 3.333 3.333 3.568 -0.235 RESID 87 (V): CA 68.497 68.497 66.586 1.911 RESID 87 (V): CB 31.486 31.486 31.717 -0.231 RESID 87 (V): H 9.057 9.057 8.045 1.012 RESID 88 (S): N 114.460 114.460 115.283 -0.823 RESID 88 (S): HA 3.992 3.992 4.182 -0.190 RESID 88 (S): CA 63.986 63.986 61.759 2.227 RESID 88 (S): H 8.231 8.231 7.831 0.400 RESID 89 (S): N 119.006 119.006 118.547 0.459 RESID 89 (S): HA 4.058 4.058 4.233 -0.175 RESID 89 (S): CA 63.735 63.735 61.414 2.321 RESID 89 (S): CB 63.735 63.735 63.357 0.378 RESID 89 (S): H 8.345 8.345 7.725 0.620 RESID 90 (L): N 120.763 120.763 121.013 -0.250 RESID 90 (L): HA 4.004 4.004 4.152 -0.148 RESID 90 (L): CA 57.998 57.998 57.937 0.061 RESID 90 (L): CB 43.044 43.044 41.286 1.758 RESID 90 (L): H 8.107 8.107 7.985 0.122 RESID 91 (I): N 119.966 119.966 119.221 0.745 RESID 91 (I): HA 3.693 3.693 3.652 0.041 RESID 91 (I): CA 63.485 63.485 64.097 -0.612 RESID 91 (I): CB 36.388 36.388 36.301 0.087 RESID 91 (I): H 8.848 8.848 8.493 0.355 RESID 92 (H): N 122.350 122.350 118.858 3.492 RESID 92 (H): HA 4.178 4.178 4.326 -0.148 RESID 92 (H): CA 61.619 61.619 59.428 2.191 RESID 92 (H): CB 31.180 31.180 29.863 1.317 RESID 92 (H): H 8.449 8.449 7.781 0.668 RESID 93 (I): N 116.982 116.982 119.439 -2.457 RESID 93 (I): HA 3.435 3.435 3.821 -0.386 RESID 93 (I): CA 65.434 65.434 64.898 0.536 RESID 93 (I): CB 39.479 39.479 38.102 1.377 RESID 93 (I): H 8.027 8.027 7.457 0.570 RESID 94 (L): N 121.958 121.958 119.527 2.431 RESID 94 (L): HA 3.908 3.908 4.001 -0.093 RESID 94 (L): CA 58.110 58.110 57.138 0.972 RESID 94 (L): CB 42.737 42.737 40.498 2.239 RESID 94 (L): H 8.731 8.731 8.062 0.669 RESID 95 (S): N 116.100 116.100 112.864 3.236 RESID 95 (S): HA 4.351 4.351 4.181 0.170 RESID 95 (S): CA 62.148 62.148 60.584 1.564 RESID 95 (S): CB 63.485 63.485 63.439 0.046 RESID 95 (S): H 8.324 8.324 7.943 0.381 RESID 96 (S): N 115.637 115.637 115.383 0.254 RESID 96 (S): HA 4.777 4.777 4.502 0.275 RESID 96 (S): CA 57.414 57.414 58.668 -1.254 RESID 96 (S): CB 64.432 64.432 64.528 -0.095 RESID 96 (S): H 7.148 7.148 7.655 -0.507 RESID 97 (S): N 114.673 114.673 117.637 -2.964 RESID 97 (S): HA 5.016 5.016 4.388 0.628 RESID 97 (S): CA 58.555 58.555 59.048 -0.493 RESID 97 (S): CB 65.518 65.518 63.976 1.542 RESID 97 (S): H 7.220 7.220 7.890 -0.670 RESID 98 (S): N 117.029 117.029 115.638 1.391 RESID 98 (S): HA 4.812 4.812 4.521 0.291 RESID 98 (S): CA 56.606 56.606 59.566 -2.959 RESID 98 (S): CB 63.986 63.986 63.767 0.219 RESID 98 (S): H 8.509 8.509 8.394 0.115 RESID 99 (V): N 129.588 129.588 119.111 10.477 RESID 99 (V): HA 4.028 4.028 4.142 -0.114 RESID 99 (V): CA 63.485 63.485 62.729 0.756 RESID 99 (V): CB 32.043 32.043 32.665 -0.622 RESID 99 (V): H 8.816 8.816 8.078 0.738 RESID 100 (G): N 117.022 117.022 109.166 7.856 RESID 100 (G): CA 44.575 44.575 45.239 -0.664 RESID 100 (G): H 7.721 7.721 7.885 -0.164 RESID 101 (Q): N 121.790 121.790 121.145 0.645 RESID 101 (Q): HA 4.244 4.244 4.506 -0.262 RESID 101 (Q): CA 55.436 55.436 55.024 0.412 RESID 101 (Q): CB 27.949 27.949 28.904 -0.955 RESID 101 (Q): H 8.307 8.307 8.349 -0.042 RESID 102 (V): N 126.466 126.466 126.018 0.448 RESID 102 (V): HA 3.513 3.513 4.323 -0.810 RESID 102 (V): CA 62.120 62.120 61.382 0.738 RESID 102 (V): CB 32.767 32.767 32.913 -0.146 RESID 102 (V): H 7.934 7.934 8.358 -0.424 RESID 103 (D): N 125.676 125.676 126.898 -1.222 RESID 103 (D): HA 4.705 4.705 4.792 -0.087 RESID 103 (D): CA 52.094 52.094 53.236 -1.142 RESID 103 (D): CB 40.426 40.426 41.492 -1.066 RESID 103 (D): H 8.504 8.504 8.511 -0.007 RESID 104 (F): N 125.083 125.083 124.235 0.848 RESID 104 (F): HA 4.196 4.196 4.285 -0.089 RESID 104 (F): CA 60.895 60.895 58.983 1.912 RESID 104 (F): CB 38.226 38.226 39.223 -0.997 RESID 104 (F): H 8.586 8.586 8.747 -0.161 RESID 105 (S): N 115.340 115.340 115.203 0.137 RESID 105 (S): HA 4.483 4.483 4.225 0.258 RESID 105 (S): CA 60.616 60.616 58.916 1.700 RESID 105 (S): CB 63.958 63.958 61.527 2.431 RESID 105 (S): H 8.697 8.697 8.339 0.358 RESID 106 (S): N 114.940 114.940 115.366 -0.426 RESID 106 (S): HA 4.869 4.869 4.566 0.303 RESID 106 (S): CA 57.298 57.298 58.314 -1.016 RESID 106 (S): CB 63.540 63.540 63.568 -0.028 RESID 106 (S): H 7.251 7.251 7.945 -0.694 RESID 107 (V): N 115.164 115.164 119.830 -4.666 RESID 107 (V): HA 3.154 3.154 3.776 -0.622 RESID 107 (V): CA 63.513 63.513 66.218 -2.705 RESID 107 (V): CB 31.681 31.681 31.183 0.498 RESID 107 (V): H 7.046 7.046 7.005 0.041 RESID 108 (G): N 109.873 109.873 107.912 1.961 RESID 108 (G): CA 46.942 46.942 47.505 -0.563 RESID 108 (G): H 8.902 8.902 8.567 0.335 RESID 109 (S): N 117.265 117.265 116.742 0.523 RESID 109 (S): HA 4.381 4.381 4.328 0.053 RESID 109 (S): CA 61.591 61.591 61.087 0.504 RESID 109 (S): CB 62.677 62.677 62.838 -0.161 RESID 109 (S): H 8.272 8.272 8.098 0.174 RESID 110 (S): N 122.459 122.459 118.236 4.223 RESID 110 (S): HA 4.345 4.345 4.142 0.203 RESID 110 (S): CA 62.983 62.983 61.816 1.167 RESID 110 (S): CB 62.148 62.148 63.143 -0.995 RESID 110 (S): H 7.388 7.388 7.630 -0.242 RESID 111 (A): N 124.155 124.155 123.193 0.962 RESID 111 (A): HA 4.309 4.309 4.151 0.158 RESID 111 (A): CA 54.657 54.657 54.579 0.078 RESID 111 (A): CB 18.397 18.397 18.219 0.178 RESID 111 (A): H 7.955 7.955 8.475 -0.520 RESID 112 (A): N 118.477 118.477 121.182 -2.705 RESID 112 (A): HA 4.100 4.100 4.065 0.035 RESID 112 (A): CA 54.879 54.879 54.680 0.199 RESID 112 (A): CB 18.091 18.091 18.331 -0.240 RESID 112 (A): H 8.086 8.086 7.643 0.443 RESID 113 (A): N 120.688 120.688 121.416 -0.728 RESID 113 (A): HA 4.178 4.178 4.026 0.152 RESID 113 (A): CA 55.130 55.130 55.198 -0.068 RESID 113 (A): CB 17.562 17.562 18.431 -0.869 RESID 113 (A): H 7.465 7.465 7.802 -0.337 RESID 114 (V): N 121.278 121.278 115.808 5.470 RESID 114 (V): HA 3.339 3.339 3.882 -0.543 RESID 114 (V): CA 67.690 67.690 64.209 3.482 RESID 114 (V): CB 31.208 31.208 30.669 0.539 RESID 114 (V): H 7.985 7.985 7.510 0.475 RESID 115 (G): N 107.544 107.544 106.650 0.894 RESID 115 (G): CA 47.722 47.722 47.012 0.710 RESID 115 (G): H 8.850 8.850 7.819 1.031 RESID 116 (Q): N 119.287 119.287 119.828 -0.541 RESID 116 (Q): HA 4.070 4.070 4.237 -0.167 RESID 116 (Q): CA 58.667 58.667 58.345 0.322 RESID 116 (Q): CB 28.451 28.451 28.834 -0.383 RESID 116 (Q): H 8.502 8.502 7.623 0.879 RESID 117 (S): N 116.633 116.633 117.767 -1.134 RESID 117 (S): HA 4.129 4.129 4.154 -0.025 RESID 117 (S): CA 63.107 63.107 61.670 1.437 RESID 117 (S): CB 63.206 63.206 62.673 0.533 RESID 117 (S): H 7.851 7.851 7.911 -0.060 RESID 118 (M): N 115.943 115.943 119.488 -3.545 RESID 118 (M): HA 4.363 4.363 4.186 0.177 RESID 118 (M): CA 55.102 55.102 57.249 -2.147 RESID 118 (M): CB 32.322 32.322 30.837 1.485 RESID 118 (M): H 7.536 7.536 7.786 -0.250 RESID 119 (Q): N 115.309 115.309 116.662 -1.353 RESID 119 (Q): HA 3.824 3.824 4.090 -0.266 RESID 119 (Q): CA 58.082 58.082 58.203 -0.121 RESID 119 (Q): CB 27.894 27.894 28.285 -0.391 RESID 119 (Q): H 7.535 7.535 7.614 -0.079 RESID 120 (V): N 114.558 114.558 113.866 0.692 RESID 120 (V): HA 4.004 4.004 4.100 -0.096 RESID 120 (V): CA 64.348 64.348 64.176 0.172 RESID 120 (V): CB 31.820 31.820 31.808 0.012 RESID 120 (V): H 7.434 7.434 7.967 -0.533 RESID 121 (V): N 114.479 114.479 119.435 -4.956 RESID 121 (V): HA 3.920 3.920 3.696 0.224 RESID 121 (V): CA 62.761 62.761 64.742 -1.981 RESID 121 (V): CB 31.208 31.208 31.430 -0.222 RESID 121 (V): H 7.097 7.097 7.436 -0.339 RESID 122 (M): N 117.852 117.852 114.810 3.042 RESID 122 (M): HA 4.333 4.333 4.446 -0.113 RESID 122 (M): CA 55.687 55.687 55.216 0.471 RESID 122 (M): CB 32.405 32.405 33.578 -1.173 RESID 122 (M): H 7.422 7.422 7.576 -0.154 N HA C CA CB H RESID 19 (T): 1.211 -0.122 ----- 0.562 -0.185 -0.003 RESID 20 (T): 2.950 -0.036 ----- 0.328 -0.292 -0.117 RESID 21 (V): 1.729 -0.392 ----- 1.380 -0.223 0.661 RESID 22 (A): 6.415 -0.256 ----- 2.112 -0.292 0.850 RESID 23 (S): -1.358 -0.278 ----- 0.538 -1.118 0.471 RESID 24 (T): -2.649 0.433 ----- -1.555 0.577 0.177 RESID 25 (T): -0.148 -0.157 ----- 0.523 -0.190 0.418 RESID 26 (S): -0.025 0.049 ----- 1.085 -0.195 -0.018 RESID 27 (R): 3.971 -0.260 ----- 1.607 -1.095 0.243 RESID 28 (L): -0.672 -0.472 ----- -0.324 1.151 0.583 RESID 29 (S): -3.427 0.026 ----- -0.910 0.961 -0.658 RESID 30 (T): -2.197 -0.129 ----- 0.862 2.183 0.012 RESID 31 (A): 1.746 0.112 ----- 0.202 -0.211 0.354 RESID 32 (E): -0.622 0.021 ----- 0.936 -0.758 1.173 RESID 33 (A): 1.530 -0.343 ----- 0.722 1.178 -0.267 RESID 34 (S): -1.564 -0.022 ----- 1.284 ----- 0.244 RESID 35 (S): -1.683 0.077 ----- 0.552 -0.129 -0.067 RESID 36 (R): 1.394 0.052 ----- 1.106 0.964 0.023 RESID 37 (I): 1.666 -0.172 ----- -0.227 1.108 0.505 RESID 38 (S): -0.288 0.103 ----- 1.091 ----- 0.634 RESID 39 (T): -0.404 -0.247 ----- 0.917 -0.091 0.323 RESID 40 (A): 3.055 -0.001 ----- 0.912 -0.102 0.527 RESID 41 (A): -3.269 -0.047 ----- 1.059 -0.619 0.073 RESID 42 (S): -3.858 -0.542 ----- -0.186 -0.534 -0.520 RESID 43 (T): 0.973 -0.270 ----- 1.646 -0.200 0.356 RESID 44 (L): -2.228 -0.109 ----- -0.003 -0.059 0.112 RESID 45 (V): 0.067 0.291 ----- 0.628 1.523 -0.568 RESID 46 (S): 0.456 0.053 ----- 1.040 1.446 -0.333 RESID 47 (G): -0.670 ----- ----- 0.398 ----- 0.670 RESID 48 (G): -0.536 ----- ----- -0.134 ----- 0.392 RESID 49 (Y): 1.214 0.196 ----- 0.021 2.426 -0.193 RESID 50 (L): -3.590 -0.635 ----- 0.489 0.299 0.286 RESID 51 (N): 1.288 0.046 ----- -1.669 -2.277 0.626 RESID 52 (T): -4.770 -0.554 ----- 1.395 -0.648 -0.165 RESID 53 (A): 1.573 -0.083 ----- 0.720 -0.448 0.324 RESID 54 (A): -1.343 -0.102 ----- -0.110 -0.676 -0.262 RESID 55 (L): -3.281 -0.019 ----- 0.016 0.874 -0.246 RESID 56 (P): ----- -0.161 ----- 1.745 -0.585 ----- RESID 57 (S): -4.160 -0.189 ----- 0.305 -0.238 -0.408 RESID 58 (V): 3.450 0.072 ----- 0.184 0.928 -0.589 RESID 59 (I): -0.851 -0.330 ----- 0.896 0.259 0.620 RESID 60 (A): -0.564 -0.108 ----- 1.058 0.365 0.679 RESID 61 (D): -0.459 0.075 ----- 0.284 0.066 0.682 RESID 62 (L): -0.082 0.080 ----- 0.824 1.473 0.588 RESID 63 (F): 1.881 -0.470 ----- 1.626 0.740 0.894 RESID 64 (A): -0.051 -0.039 ----- 0.243 0.047 0.240 RESID 65 (Q): -0.996 0.027 ----- 0.051 1.415 0.024 RESID 66 (V): 5.908 -0.528 ----- 1.437 -0.282 1.041 RESID 67 (G): -0.274 ----- ----- 0.699 ----- 0.135 RESID 68 (A): -0.676 -0.226 ----- 0.120 0.223 0.036 RESID 69 (S): -2.958 0.071 ----- -0.271 0.902 -0.148 RESID 70 (S): -0.636 -0.003 ----- -1.375 0.001 -0.412 RESID 71 (P): ----- -0.225 ----- 0.015 -0.637 ----- RESID 72 (G): 3.369 ----- ----- 1.536 ----- 0.256 RESID 73 (V): -0.145 0.208 ----- -0.165 -0.991 0.001 RESID 74 (S): 3.940 -0.287 ----- 1.133 0.410 0.545 RESID 75 (D): -2.524 -0.086 ----- 0.433 -0.226 -0.248 RESID 76 (S): -1.797 -0.234 ----- 1.645 -0.460 0.219 RESID 77 (E): 0.334 -0.309 ----- 1.162 -0.881 -0.921 RESID 78 (V): 0.944 -0.355 ----- 1.854 -0.028 0.224 RESID 79 (L): -3.131 -0.201 ----- 0.663 0.569 0.690 RESID 80 (I): 1.498 -0.329 ----- 3.264 1.579 -0.233 RESID 81 (Q): 0.936 -0.500 ----- 0.565 -0.018 1.111 RESID 82 (V): -2.118 -0.470 ----- 0.788 -0.240 1.167 RESID 83 (L): -0.252 -0.248 ----- 0.278 1.770 0.328 RESID 84 (L): -1.532 -0.169 ----- 0.388 2.059 1.282 RESID 85 (E): 5.792 -0.328 ----- 2.262 -1.024 0.586 RESID 86 (I): 0.941 -0.039 ----- -0.452 -1.328 1.154 RESID 87 (V): 2.309 -0.235 ----- 1.911 -0.231 1.012 RESID 88 (S): -0.823 -0.190 ----- 2.227 ----- 0.400 RESID 89 (S): 0.459 -0.175 ----- 2.321 0.378 0.620 RESID 90 (L): -0.250 -0.148 ----- 0.061 1.758 0.122 RESID 91 (I): 0.745 0.041 ----- -0.612 0.087 0.355 RESID 92 (H): 3.492 -0.148 ----- 2.191 1.317 0.668 RESID 93 (I): -2.457 -0.386 ----- 0.536 1.377 0.570 RESID 94 (L): 2.431 -0.093 ----- 0.972 2.239 0.669 RESID 95 (S): 3.236 0.170 ----- 1.564 0.046 0.381 RESID 96 (S): 0.254 0.275 ----- -1.254 -0.095 -0.507 RESID 97 (S): -2.964 0.628 ----- -0.493 1.542 -0.670 RESID 98 (S): 1.391 0.291 ----- -2.959 0.219 0.115 RESID 99 (V): 10.477 -0.114 ----- 0.756 -0.622 0.738 RESID 100 (G): 7.856 ----- ----- -0.664 ----- -0.164 RESID 101 (Q): 0.645 -0.262 ----- 0.412 -0.955 -0.042 RESID 102 (V): 0.448 -0.810 ----- 0.738 -0.146 -0.424 RESID 103 (D): -1.222 -0.087 ----- -1.142 -1.066 -0.007 RESID 104 (F): 0.848 -0.089 ----- 1.912 -0.997 -0.161 RESID 105 (S): 0.137 0.258 ----- 1.700 2.431 0.358 RESID 106 (S): -0.426 0.303 ----- -1.016 -0.028 -0.694 RESID 107 (V): -4.666 -0.622 ----- -2.705 0.498 0.041 RESID 108 (G): 1.961 ----- ----- -0.563 ----- 0.335 RESID 109 (S): 0.523 0.053 ----- 0.504 -0.161 0.174 RESID 110 (S): 4.223 0.203 ----- 1.167 -0.995 -0.242 RESID 111 (A): 0.962 0.158 ----- 0.078 0.178 -0.520 RESID 112 (A): -2.705 0.035 ----- 0.199 -0.240 0.443 RESID 113 (A): -0.728 0.152 ----- -0.068 -0.869 -0.337 RESID 114 (V): 5.470 -0.543 ----- 3.482 0.539 0.475 RESID 115 (G): 0.894 ----- ----- 0.710 ----- 1.031 RESID 116 (Q): -0.541 -0.167 ----- 0.322 -0.383 0.879 RESID 117 (S): -1.134 -0.025 ----- 1.437 0.533 -0.060 RESID 118 (M): -3.545 0.177 ----- -2.147 1.485 -0.250 RESID 119 (Q): -1.353 -0.266 ----- -0.121 -0.391 -0.079 RESID 120 (V): 0.692 -0.096 ----- 0.172 0.012 -0.533 RESID 121 (V): -4.956 0.224 ----- -1.981 -0.222 -0.339 RESID 122 (M): 3.042 -0.113 ----- 0.471 -1.173 -0.154 DATA CS_STAT_INFO N RMS: 2.679 ppm Count: 103 Average Difference: -0.222 +/- 2.683 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 113 Average Difference: 0.068 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 105 Average Difference: -0.498 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 0.954 ppm Count: 94 Average Difference: -0.173 +/- 0.943 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 103 Average Difference: -0.197 +/- 0.486 ppm