For BMRB entry 19012: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.968 119.968 124.212 -4.244 RESID 2 (E): HA 4.009 4.009 4.266 -0.257 RESID 2 (E): CA 53.190 53.190 56.213 -3.023 RESID 2 (E): CB 27.574 27.574 29.895 -2.321 RESID 2 (E): H 8.212 8.212 8.440 -0.228 RESID 3 (D): N 122.057 122.057 125.992 -3.935 RESID 3 (D): HA 4.509 4.509 4.831 -0.322 RESID 3 (D): CA 50.691 50.691 53.511 -2.820 RESID 3 (D): CB 38.121 38.121 41.025 -2.904 RESID 3 (D): H 8.209 8.209 8.354 -0.145 RESID 4 (W): N 121.397 121.397 123.516 -2.119 RESID 4 (W): HA 4.749 4.749 4.950 -0.201 RESID 4 (W): CA 53.792 53.792 56.315 -2.523 RESID 4 (W): CB 27.994 27.994 30.828 -2.834 RESID 4 (W): H 7.614 7.614 8.408 -0.794 RESID 5 (T): N 117.669 117.669 114.637 3.032 RESID 5 (T): HA 4.733 4.733 4.595 0.138 RESID 5 (T): CA 57.170 57.170 61.160 -3.990 RESID 5 (T): CB 68.444 68.444 69.923 -1.479 RESID 5 (T): H 9.387 9.387 8.915 0.472 RESID 6 (E): N 121.359 121.359 120.724 0.635 RESID 6 (E): HA 4.283 4.283 4.188 0.095 RESID 6 (E): CA 53.743 53.743 57.044 -3.301 RESID 6 (E): CB 28.184 28.184 29.732 -1.548 RESID 6 (E): H 8.027 8.027 8.612 -0.585 RESID 7 (L): N 126.701 126.701 127.860 -1.159 RESID 7 (L): HA 4.217 4.217 4.071 0.146 RESID 7 (L): CA 52.720 52.720 55.778 -3.058 RESID 7 (L): CB 40.595 40.595 42.369 -1.774 RESID 7 (L): H 8.626 8.626 8.502 0.124 RESID 8 (N): N 121.528 121.528 122.822 -1.294 RESID 8 (N): HA 4.611 4.611 5.114 -0.503 RESID 8 (N): CA 49.652 49.652 52.249 -2.597 RESID 8 (N): CB 38.102 38.102 41.247 -3.145 RESID 8 (N): H 9.218 9.218 8.733 0.485 RESID 9 (S): N 109.319 109.319 113.669 -4.350 RESID 9 (S): HA 4.045 4.045 4.329 -0.284 RESID 9 (S): CA 58.381 58.381 60.880 -2.499 RESID 9 (S): CB 60.521 60.521 62.781 -2.260 RESID 9 (S): H 8.268 8.268 8.919 -0.651 RESID 10 (N): N 117.403 117.403 118.336 -0.933 RESID 10 (N): HA 4.872 4.872 4.877 -0.005 RESID 10 (N): CA 52.508 52.508 54.585 -2.077 RESID 10 (N): CB 37.905 37.905 40.653 -2.748 RESID 10 (N): H 8.610 8.610 8.483 0.127 RESID 11 (N): N 119.053 119.053 120.339 -1.286 RESID 11 (N): HA 4.396 4.396 4.693 -0.297 RESID 11 (N): CA 51.832 51.832 55.421 -3.589 RESID 11 (N): CB 34.355 34.355 37.973 -3.618 RESID 11 (N): H 8.614 8.614 8.393 0.221 RESID 12 (I): N 117.943 117.943 119.990 -2.047 RESID 12 (I): HA 4.185 4.185 4.214 -0.029 RESID 12 (I): CA 55.309 55.309 61.854 -6.545 RESID 12 (I): CB 36.651 36.651 38.317 -1.666 RESID 12 (I): H 7.041 7.041 7.428 -0.387 RESID 13 (I): N 118.354 118.354 120.069 -1.715 RESID 13 (I): HA 3.800 3.800 4.381 -0.581 RESID 13 (I): CA 58.469 58.469 61.162 -2.693 RESID 13 (I): CB 34.584 34.584 35.395 -0.811 RESID 13 (I): H 6.635 6.635 7.406 -0.771 RESID 14 (G): N 114.150 114.150 114.532 -0.382 RESID 14 (G): CA 41.496 41.496 44.684 -3.188 RESID 14 (G): H 8.842 8.842 8.727 0.115 RESID 15 (Y): N 119.014 119.014 119.327 -0.313 RESID 15 (Y): HA 4.961 4.961 4.995 -0.034 RESID 15 (Y): CA 54.499 54.499 57.938 -3.439 RESID 15 (Y): CB 38.075 38.075 41.215 -3.140 RESID 15 (Y): H 8.264 8.264 8.367 -0.103 RESID 16 (W): N 124.101 124.101 119.441 4.660 RESID 16 (W): HA 5.175 5.175 5.432 -0.257 RESID 16 (W): CA 52.970 52.970 56.650 -3.680 RESID 16 (W): CB 28.341 28.341 32.561 -4.220 RESID 16 (W): H 9.497 9.497 8.987 0.510 RESID 17 (S): N 115.863 115.863 117.865 -2.002 RESID 17 (S): HA 6.272 6.272 5.261 1.011 RESID 17 (S): CA 53.039 53.039 55.450 -2.411 RESID 17 (S): CB 63.415 63.415 65.636 -2.221 RESID 17 (S): H 9.182 9.182 8.999 0.183 RESID 18 (T): N 119.520 119.520 116.697 2.823 RESID 18 (T): CB 67.199 67.199 69.582 -2.383 RESID 18 (T): H 8.996 8.996 8.817 0.179 RESID 19 (G): N 110.006 110.006 108.036 1.970 RESID 19 (G): CA 42.615 42.615 45.141 -2.526 RESID 19 (G): H 8.206 8.206 7.799 0.407 RESID 20 (I): N 111.313 111.313 113.318 -2.005 RESID 20 (I): HA 3.519 3.519 3.829 -0.310 RESID 20 (I): CA 57.765 57.765 60.308 -2.543 RESID 20 (I): CB 37.839 37.839 37.772 0.068 RESID 20 (I): H 7.953 7.953 8.097 -0.144 RESID 21 (E): N 119.547 119.547 120.158 -0.611 RESID 21 (E): HA 4.463 4.463 4.572 -0.109 RESID 21 (E): CA 52.227 52.227 54.941 -2.714 RESID 21 (E): CB 29.468 29.468 32.127 -2.659 RESID 21 (E): H 7.514 7.514 7.416 0.098 RESID 22 (G): N 109.534 109.534 109.831 -0.297 RESID 22 (G): CA 43.582 43.582 47.416 -3.834 RESID 22 (G): H 8.457 8.457 8.717 -0.260 RESID 23 (T): N 124.632 124.632 118.018 6.614 RESID 23 (T): HA 5.271 5.271 4.909 0.362 RESID 23 (T): CA 60.060 60.060 61.954 -1.894 RESID 23 (T): CB 65.680 65.680 69.760 -4.080 RESID 23 (T): H 8.881 8.881 7.877 1.004 RESID 24 (H): N 122.881 122.881 122.341 0.540 RESID 24 (H): HA 4.780 4.780 5.138 -0.358 RESID 24 (H): CA 50.970 50.970 54.304 -3.334 RESID 24 (H): CB 27.898 27.898 31.724 -3.826 RESID 24 (H): H 8.919 8.919 8.078 0.841 RESID 25 (K): N 119.738 119.738 119.321 0.417 RESID 25 (K): HA 5.437 5.437 5.242 0.195 RESID 25 (K): CA 52.650 52.650 55.333 -2.683 RESID 25 (K): CB 33.277 33.277 36.088 -2.811 RESID 25 (K): H 8.816 8.816 8.864 -0.048 RESID 26 (L): N 126.017 126.017 122.436 3.581 RESID 26 (L): HA 5.825 5.825 5.194 0.631 RESID 26 (L): CA 51.614 51.614 53.161 -1.547 RESID 26 (L): CB 44.544 44.544 46.599 -2.055 RESID 26 (L): H 9.420 9.420 8.838 0.582 RESID 27 (L): N 128.825 128.825 122.685 6.140 RESID 27 (L): HA 5.417 5.417 5.321 0.096 RESID 27 (L): CA 50.740 50.740 53.381 -2.641 RESID 27 (L): CB 44.569 44.569 46.888 -2.319 RESID 27 (L): H 9.475 9.475 8.348 1.127 RESID 28 (S): N 117.701 117.701 114.102 3.599 RESID 28 (S): HA 5.337 5.337 4.877 0.460 RESID 28 (S): CA 53.530 53.530 56.170 -2.640 RESID 28 (S): CB 63.368 63.368 65.062 -1.694 RESID 28 (S): H 8.859 8.859 8.207 0.652 RESID 29 (F): N 117.319 117.319 120.507 -3.188 RESID 29 (F): HA 4.679 4.679 4.885 -0.206 RESID 29 (F): CA 54.565 54.565 57.420 -2.855 RESID 29 (F): CB 39.104 39.104 42.982 -3.878 RESID 29 (F): H 8.401 8.401 8.387 0.014 RESID 30 (D): N 123.741 123.741 123.972 -0.231 RESID 30 (D): HA 5.217 5.217 5.074 0.143 RESID 30 (D): CA 50.408 50.408 52.924 -2.516 RESID 30 (D): CB 41.148 41.148 43.323 -2.175 RESID 30 (D): H 9.573 9.573 9.079 0.494 RESID 31 (E): N 127.123 127.123 119.861 7.262 RESID 31 (E): HA 4.127 4.127 4.321 -0.194 RESID 31 (E): CA 56.324 56.324 59.213 -2.889 RESID 31 (E): CB 27.283 27.283 30.273 -2.990 RESID 31 (E): H 9.718 9.718 8.684 1.034 RESID 32 (D): N 119.011 119.011 116.948 2.063 RESID 32 (D): HA 4.443 4.443 4.776 -0.333 RESID 32 (D): CA 50.919 50.919 54.019 -3.100 RESID 32 (D): CB 37.344 37.344 41.087 -3.743 RESID 32 (D): H 8.911 8.911 8.297 0.614 RESID 33 (G): N 106.215 106.215 109.546 -3.331 RESID 33 (G): CA 43.879 43.879 45.145 -1.266 RESID 33 (G): H 7.781 7.781 8.158 -0.377 RESID 34 (T): N 111.570 111.570 113.564 -1.994 RESID 34 (T): HA 5.474 5.474 4.620 0.854 RESID 34 (T): CA 57.389 57.389 60.703 -3.313 RESID 34 (T): CB 69.991 69.991 71.656 -1.665 RESID 34 (T): H 7.863 7.863 7.679 0.184 RESID 35 (G): N 106.781 106.781 107.563 -0.782 RESID 35 (G): CA 43.233 43.233 43.223 0.010 RESID 35 (G): H 8.235 8.235 8.840 -0.605 RESID 36 (S): N 113.807 113.807 113.649 0.158 RESID 36 (S): HA 4.659 4.659 4.834 -0.175 RESID 36 (S): CA 54.509 54.509 57.246 -2.737 RESID 36 (S): CB 64.821 64.821 66.953 -2.132 RESID 36 (S): H 8.182 8.182 7.780 0.402 RESID 37 (F): N 120.041 120.041 124.543 -4.502 RESID 37 (F): HA 5.885 5.885 5.263 0.622 RESID 37 (F): CA 52.308 52.308 55.388 -3.080 RESID 37 (F): CB 41.174 41.174 43.111 -1.937 RESID 37 (F): H 8.829 8.829 8.787 0.042 RESID 38 (G): N 115.263 115.263 113.507 1.756 RESID 38 (G): CA 42.092 42.092 43.102 -1.010 RESID 38 (G): H 8.936 8.936 9.241 -0.305 RESID 39 (I): N 119.791 119.791 120.075 -0.284 RESID 39 (I): HA 4.292 4.292 4.792 -0.500 RESID 39 (I): CA 58.280 58.280 60.443 -2.163 RESID 39 (I): CB 36.838 36.838 41.549 -4.711 RESID 39 (I): H 7.724 7.724 7.515 0.209 RESID 40 (Y): N 125.748 125.748 124.454 1.294 RESID 40 (Y): HA 4.742 4.742 5.225 -0.483 RESID 40 (Y): CA 53.881 53.881 56.128 -2.247 RESID 40 (Y): CB 39.894 39.894 42.157 -2.263 RESID 40 (Y): H 8.782 8.782 9.096 -0.314 RESID 41 (S): N 114.721 114.721 115.218 -0.497 RESID 41 (S): HA 4.689 4.689 5.004 -0.315 RESID 41 (S): CA 53.337 53.337 56.677 -3.340 RESID 41 (S): CB 60.205 60.205 64.876 -4.670 RESID 41 (S): H 8.708 8.708 8.602 0.106 RESID 42 (N): N 124.063 124.063 126.137 -2.074 RESID 42 (N): HA 4.298 4.298 4.344 -0.046 RESID 42 (N): CA 54.083 54.083 56.890 -2.807 RESID 42 (N): CB 34.720 34.720 38.421 -3.701 RESID 42 (N): H 9.239 9.239 9.298 -0.059 RESID 43 (A): N 125.505 125.505 122.277 3.228 RESID 43 (A): HA 4.576 4.576 4.779 -0.203 RESID 43 (A): CA 50.170 50.170 51.974 -1.804 RESID 43 (A): CB 16.678 16.678 20.354 -3.676 RESID 43 (A): H 8.468 8.468 8.010 0.458 RESID 44 (T): N 119.056 119.056 116.239 2.817 RESID 44 (T): HA 4.550 4.550 4.796 -0.246 RESID 44 (T): CA 58.028 58.028 59.897 -1.869 RESID 44 (T): CB 68.176 68.176 70.575 -2.399 RESID 44 (T): H 8.420 8.420 7.984 0.436 RESID 45 (P): HA 3.797 3.797 3.690 0.107 RESID 45 (P): CA 60.280 60.280 62.902 -2.622 RESID 45 (P): CB 28.488 28.488 31.936 -3.448 RESID 46 (I): N 124.607 124.607 122.788 1.819 RESID 46 (I): HA 4.023 4.023 4.270 -0.247 RESID 46 (I): CA 58.609 58.609 60.939 -2.330 RESID 46 (I): CB 35.652 35.652 39.223 -3.571 RESID 46 (I): H 8.998 8.998 8.522 0.476 RESID 47 (S): N 112.826 112.826 115.336 -2.510 RESID 47 (S): HA 4.474 4.474 4.696 -0.222 RESID 47 (S): CA 54.926 54.926 57.354 -2.428 RESID 47 (S): CB 62.419 62.419 64.929 -2.510 RESID 47 (S): H 7.439 7.439 7.590 -0.151 RESID 48 (F): N 123.266 123.266 120.681 2.585 RESID 48 (F): HA 5.194 5.194 4.843 0.351 RESID 48 (F): CA 55.624 55.624 57.524 -1.900 RESID 48 (F): CB 40.000 40.000 41.919 -1.919 RESID 48 (F): H 8.238 8.238 8.305 -0.067 RESID 49 (Q): N 123.564 123.564 120.869 2.695 RESID 49 (Q): HA 4.935 4.935 4.258 0.677 RESID 49 (Q): CA 51.294 51.294 53.994 -2.700 RESID 49 (Q): CB 29.688 29.688 32.204 -2.516 RESID 49 (Q): H 8.607 8.607 8.083 0.524 RESID 50 (M): N 120.626 120.626 117.534 3.092 RESID 50 (M): HA 4.637 4.637 4.633 0.004 RESID 50 (M): CA 51.562 51.562 54.406 -2.844 RESID 50 (M): CB 33.549 33.549 37.975 -4.426 RESID 50 (M): H 9.071 9.071 8.138 0.933 RESID 51 (F): N 112.996 112.996 114.134 -1.138 RESID 51 (F): HA 4.928 4.928 5.135 -0.207 RESID 51 (F): CA 53.899 53.899 56.617 -2.717 RESID 51 (F): CB 38.018 38.018 41.111 -3.092 RESID 52 (D): N 118.727 118.727 120.856 -2.129 RESID 52 (D): HA 5.640 5.640 4.785 0.855 RESID 52 (D): CA 50.264 50.264 55.700 -5.436 RESID 52 (D): CB 38.971 38.971 42.626 -3.655 RESID 52 (D): H 8.469 8.469 8.059 0.410 RESID 53 (Y): N 115.709 115.709 115.904 -0.195 RESID 53 (Y): HA 6.351 6.351 5.598 0.753 RESID 53 (Y): CA 53.296 53.296 56.073 -2.777 RESID 53 (Y): CB 40.764 40.764 42.096 -1.333 RESID 53 (Y): H 8.725 8.725 8.116 0.609 RESID 54 (K): N 118.766 118.766 119.210 -0.444 RESID 54 (K): HA 4.445 4.445 4.669 -0.224 RESID 54 (K): CA 52.187 52.187 54.127 -1.940 RESID 54 (K): CB 34.819 34.819 37.346 -2.527 RESID 54 (K): H 8.972 8.972 8.823 0.149 RESID 55 (I): N 122.406 122.406 121.972 0.434 RESID 55 (I): HA 4.796 4.796 5.115 -0.319 RESID 55 (I): CA 56.172 56.172 59.782 -3.610 RESID 55 (I): CB 33.404 33.404 36.868 -3.465 RESID 55 (I): H 8.832 8.832 8.814 0.018 RESID 56 (E): N 128.507 128.507 123.728 4.779 RESID 56 (E): HA 4.575 4.575 4.611 -0.036 RESID 56 (E): CA 52.300 52.300 56.116 -3.816 RESID 56 (E): CB 30.432 30.432 30.564 -0.132 RESID 56 (E): H 8.787 8.787 8.959 -0.172 RESID 57 (E): N 125.606 125.606 119.571 6.035 RESID 57 (E): HA 3.809 3.809 4.419 -0.610 RESID 57 (E): CA 54.254 54.254 56.635 -2.381 RESID 57 (E): CB 25.445 25.445 29.750 -4.305 RESID 57 (E): H 9.296 9.296 8.071 1.225 RESID 58 (G): N 103.913 103.913 107.845 -3.932 RESID 58 (G): CA 43.401 43.401 45.808 -2.407 RESID 58 (G): H 8.267 8.267 8.574 -0.307 RESID 59 (R): N 119.125 119.125 116.658 2.467 RESID 59 (R): HA 4.787 4.787 4.698 0.089 RESID 59 (R): CA 51.812 51.812 53.916 -2.104 RESID 59 (R): CB 32.023 32.023 33.898 -1.875 RESID 59 (R): H 7.840 7.840 7.593 0.247 RESID 60 (I): N 118.464 118.464 120.339 -1.875 RESID 60 (I): HA 4.409 4.409 4.349 0.060 RESID 60 (I): CA 58.461 58.461 62.293 -3.832 RESID 60 (I): CB 36.943 36.943 38.176 -1.233 RESID 60 (I): H 8.150 8.150 8.084 0.066 RESID 61 (Y): N 130.267 130.267 129.610 0.657 RESID 61 (Y): HA 4.399 4.399 4.706 -0.307 RESID 61 (Y): CA 53.435 53.435 55.590 -2.155 RESID 61 (Y): CB 37.443 37.443 39.697 -2.254 RESID 61 (Y): H 9.304 9.304 9.012 0.292 RESID 62 (I): N 129.152 129.152 127.583 1.569 RESID 62 (I): HA 4.035 4.035 4.104 -0.069 RESID 62 (I): CA 55.538 55.538 58.315 -2.777 RESID 62 (I): CB 33.654 33.654 37.864 -4.210 RESID 62 (I): H 8.326 8.326 8.616 -0.290 RESID 63 (Y): N 119.836 119.836 120.038 -0.202 RESID 63 (Y): HA 4.563 4.563 4.481 0.082 RESID 63 (Y): CA 52.035 52.035 56.467 -4.431 RESID 63 (Y): CB 36.267 36.267 39.928 -3.661 RESID 63 (Y): H 8.397 8.397 8.012 0.385 RESID 64 (D): N 117.747 117.747 121.171 -3.424 RESID 64 (D): HA 4.270 4.270 4.746 -0.476 RESID 64 (D): CA 51.384 51.384 54.106 -2.722 RESID 64 (D): CB 35.510 35.510 42.951 -7.441 RESID 64 (D): H 8.570 8.570 7.613 0.957 RESID 65 (V): N 117.619 117.619 123.291 -5.672 RESID 65 (V): HA 4.329 4.329 5.132 -0.803 RESID 65 (V): CA 61.015 61.015 60.437 0.578 RESID 65 (V): CB 29.350 29.350 35.338 -5.988 RESID 65 (V): H 8.116 8.116 8.228 -0.112 RESID 66 (Y): N 127.317 127.317 123.732 3.585 RESID 66 (Y): HA 4.567 4.567 5.047 -0.480 RESID 66 (Y): CA 53.116 53.116 55.908 -2.792 RESID 66 (Y): CB 39.090 39.090 40.304 -1.214 RESID 66 (Y): H 8.911 8.911 8.317 0.594 RESID 67 (P): HA 3.778 3.778 4.425 -0.647 RESID 67 (P): CA 60.736 60.736 63.973 -3.237 RESID 67 (P): CB 32.039 32.039 31.811 0.229 RESID 68 (D): N 122.446 122.446 120.574 1.872 RESID 68 (D): HA 4.595 4.595 4.718 -0.123 RESID 68 (D): CA 51.405 51.405 53.626 -2.221 RESID 68 (D): CB 37.732 37.732 40.438 -2.706 RESID 68 (D): H 8.017 8.017 7.861 0.156 RESID 69 (E): N 121.842 121.842 122.565 -0.723 RESID 69 (E): HA 4.167 4.167 4.156 0.011 RESID 69 (E): CA 54.191 54.191 56.333 -2.142 RESID 69 (E): CB 27.200 27.200 30.452 -3.252 RESID 69 (E): H 8.109 8.109 8.422 -0.313 RESID 70 (K): N 121.975 121.975 122.677 -0.702 RESID 70 (K): HA 4.532 4.532 4.450 0.082 RESID 70 (K): CA 52.097 52.097 54.839 -2.742 RESID 70 (K): CB 33.247 33.247 33.923 -0.676 RESID 70 (K): H 7.646 7.646 8.146 -0.500 RESID 71 (T): N 120.177 120.177 117.250 2.927 RESID 71 (T): HA 4.386 4.386 4.311 0.075 RESID 71 (T): CA 58.759 58.759 60.710 -1.951 RESID 71 (T): CB 66.724 66.724 69.380 -2.656 RESID 71 (T): H 8.258 8.258 8.361 -0.103 RESID 72 (P): HA 4.389 4.389 4.228 0.161 RESID 72 (P): CA 61.688 61.688 62.907 -1.219 RESID 72 (P): CB 31.440 31.440 32.324 -0.884 RESID 73 (Y): N 118.747 118.747 119.667 -0.920 RESID 73 (Y): HA 4.857 4.857 4.875 -0.018 RESID 73 (Y): CA 52.643 52.643 55.573 -2.930 RESID 73 (Y): CB 37.470 37.470 39.393 -1.923 RESID 73 (Y): H 7.988 7.988 7.978 0.010 RESID 74 (Y): N 114.692 114.692 118.143 -3.451 RESID 74 (Y): HA 5.548 5.548 5.815 -0.267 RESID 74 (Y): CA 53.855 53.855 56.885 -3.030 RESID 74 (Y): CB 39.316 39.316 41.780 -2.464 RESID 74 (Y): H 8.370 8.370 8.534 -0.164 RESID 75 (L): N 120.717 120.717 123.310 -2.593 RESID 75 (L): HA 4.456 4.456 4.692 -0.236 RESID 75 (L): CA 50.648 50.648 53.699 -3.051 RESID 75 (L): CB 41.979 41.979 44.663 -2.683 RESID 75 (L): H 9.467 9.467 9.036 0.431 RESID 76 (D): N 123.675 123.675 126.364 -2.689 RESID 76 (D): HA 5.041 5.041 4.592 0.449 RESID 76 (D): CA 51.324 51.324 55.855 -4.531 RESID 76 (D): CB 39.376 39.376 40.894 -1.518 RESID 76 (D): H 7.825 7.825 8.838 -1.013 RESID 77 (C): N 118.147 118.147 118.600 -0.453 RESID 77 (C): HA 5.514 5.514 5.157 0.357 RESID 77 (C): CA 53.205 53.205 55.729 -2.524 RESID 77 (C): CB 30.347 30.347 31.987 -1.640 RESID 77 (C): H 8.504 8.504 8.263 0.241 RESID 78 (K): N 119.791 119.791 118.470 1.321 RESID 78 (K): HA 4.398 4.398 4.440 -0.042 RESID 78 (K): CA 52.033 52.033 54.492 -2.459 RESID 78 (K): CB 33.618 33.618 35.447 -1.829 RESID 78 (K): H 8.483 8.483 8.451 0.032 RESID 79 (I): N 122.179 122.179 119.455 2.724 RESID 79 (I): HA 5.410 5.410 4.910 0.500 RESID 79 (I): CA 56.581 56.581 59.775 -3.194 RESID 79 (I): CB 41.302 41.302 41.911 -0.609 RESID 79 (I): H 8.923 8.923 8.459 0.464 RESID 80 (S): N 122.640 122.640 120.572 2.068 RESID 80 (S): HA 4.760 4.760 4.924 -0.164 RESID 80 (S): CB 62.504 62.504 65.090 -2.586 RESID 80 (S): H 9.150 9.150 9.426 -0.276 RESID 81 (G): N 111.781 111.781 110.765 1.016 RESID 81 (G): CA 44.910 44.910 46.333 -1.423 RESID 81 (G): H 8.832 8.832 8.391 0.441 RESID 82 (T): N 110.902 110.902 112.527 -1.625 RESID 82 (T): HA 4.541 4.541 4.658 -0.117 RESID 82 (T): CA 58.833 58.833 62.352 -3.519 RESID 82 (T): H 8.284 8.284 8.062 0.222 RESID 83 (T): N 119.808 119.808 120.151 -0.343 RESID 83 (T): HA 5.576 5.576 5.169 0.407 RESID 83 (T): CA 59.711 59.711 62.043 -2.332 RESID 83 (T): CB 68.486 68.486 70.108 -1.622 RESID 83 (T): H 8.178 8.178 7.964 0.214 RESID 84 (L): N 128.946 128.946 129.757 -0.811 RESID 84 (L): HA 4.787 4.787 4.182 0.605 RESID 84 (L): CA 50.979 50.979 53.954 -2.975 RESID 84 (L): CB 43.114 43.114 42.486 0.628 RESID 84 (L): H 9.103 9.103 9.434 -0.331 RESID 85 (K): N 129.439 129.439 128.787 0.652 RESID 85 (K): HA 5.220 5.220 4.513 0.707 RESID 85 (K): CA 52.028 52.028 54.736 -2.708 RESID 85 (K): CB 32.656 32.656 33.528 -0.872 RESID 85 (K): H 9.336 9.336 8.568 0.768 RESID 86 (V): N 127.719 127.719 127.559 0.160 RESID 86 (V): HA 4.279 4.279 3.870 0.409 RESID 86 (V): CA 59.179 59.179 62.719 -3.540 RESID 86 (V): CB 29.826 29.826 31.865 -2.039 RESID 86 (V): H 9.122 9.122 8.187 0.935 RESID 87 (E): N 126.504 126.504 127.053 -0.549 RESID 87 (E): HA 4.215 4.215 4.331 -0.116 RESID 87 (E): CA 55.427 55.427 57.543 -2.116 RESID 87 (E): CB 29.038 29.038 30.593 -1.555 RESID 87 (E): H 8.960 8.960 8.902 0.058 RESID 88 (T): N 109.146 109.146 113.179 -4.033 RESID 88 (T): HA 4.560 4.560 4.432 0.128 RESID 88 (T): CA 57.802 57.802 61.419 -3.617 RESID 88 (T): CB 69.805 69.805 71.203 -1.398 RESID 88 (T): H 7.079 7.079 7.468 -0.389 RESID 89 (G): N 102.665 102.665 112.574 -9.909 RESID 89 (G): CA 42.083 42.083 44.511 -2.428 RESID 89 (G): H 7.984 7.984 8.034 -0.050 RESID 90 (S): N 118.973 118.973 116.219 2.754 RESID 90 (S): HA 4.103 4.103 4.162 -0.058 RESID 90 (S): CA 58.840 58.840 61.407 -2.567 RESID 90 (S): CB 60.079 60.079 63.417 -3.338 RESID 90 (S): H 8.854 8.854 8.839 0.015 RESID 91 (E): N 120.699 120.699 118.105 2.594 RESID 91 (E): HA 3.676 3.676 4.438 -0.762 RESID 91 (E): CA 54.571 54.571 55.229 -0.658 RESID 91 (E): CB 26.627 26.627 29.220 -2.593 RESID 91 (E): H 10.220 10.220 8.378 1.842 RESID 92 (A): N 121.411 121.411 123.245 -1.834 RESID 92 (A): HA 3.691 3.691 4.149 -0.458 RESID 92 (A): CA 50.916 50.916 53.204 -2.288 RESID 92 (A): CB 16.118 16.118 18.504 -2.386 RESID 92 (A): H 7.014 7.014 7.208 -0.194 RESID 93 (G): N 109.056 109.056 110.862 -1.806 RESID 93 (G): CA 42.601 42.601 45.481 -2.881 RESID 93 (G): H 8.706 8.706 8.056 0.650 RESID 94 (T): N 117.255 117.255 117.038 0.217 RESID 94 (T): HA 4.831 4.831 5.131 -0.300 RESID 94 (T): CA 60.491 60.491 61.010 -0.519 RESID 94 (T): CB 66.403 66.403 70.294 -3.891 RESID 94 (T): H 8.637 8.637 7.650 0.987 RESID 95 (Y): N 127.051 127.051 123.003 4.048 RESID 95 (Y): HA 4.564 4.564 4.965 -0.401 RESID 95 (Y): CA 53.889 53.889 56.716 -2.827 RESID 95 (Y): CB 39.733 39.733 42.575 -2.842 RESID 95 (Y): H 10.060 10.060 8.756 1.304 RESID 96 (K): N 119.487 119.487 121.123 -1.636 RESID 96 (K): HA 5.668 5.668 5.532 0.136 RESID 96 (K): CA 50.781 50.781 54.010 -3.229 RESID 96 (K): CB 31.840 31.840 34.066 -2.226 RESID 96 (K): H 8.960 8.960 9.127 -0.167 RESID 97 (K): N 128.866 128.866 123.837 5.029 RESID 97 (K): HA 3.701 3.701 3.460 0.241 RESID 97 (K): CA 55.022 55.022 57.179 -2.157 RESID 97 (K): CB 30.744 30.744 32.518 -1.774 RESID 97 (K): H 8.729 8.729 8.355 0.374 RESID 98 (Q): N 127.056 127.056 122.569 4.487 RESID 98 (Q): HA 4.244 4.244 4.421 -0.177 RESID 98 (Q): CA 52.689 52.689 54.826 -2.137 RESID 98 (Q): CB 28.065 28.065 29.409 -1.344 RESID 98 (Q): H 8.992 8.992 8.270 0.722 N HA C CA CB H RESID 3 (D): -3.935 -0.322 ----- -2.820 -2.904 -0.145 RESID 4 (W): -2.119 -0.201 ----- -2.523 -2.834 -0.794 RESID 5 (T): 3.032 0.138 ----- -3.990 -1.479 0.472 RESID 6 (E): 0.635 0.095 ----- -3.301 -1.548 -0.585 RESID 7 (L): -1.159 0.146 ----- -3.058 -1.774 0.124 RESID 8 (N): -1.294 -0.503 ----- -2.597 -3.145 0.485 RESID 9 (S): -4.350 -0.284 ----- -2.499 -2.260 -0.651 RESID 10 (N): -0.933 -0.005 ----- -2.077 -2.748 0.127 RESID 11 (N): -1.286 -0.297 ----- -3.589 -3.618 0.221 RESID 12 (I): -2.047 -0.029 ----- -6.545 -1.666 -0.387 RESID 13 (I): -1.715 -0.581 ----- -2.693 -0.811 -0.771 RESID 14 (G): -0.382 ----- ----- -3.188 ----- 0.115 RESID 15 (Y): -0.313 -0.034 ----- -3.439 -3.140 -0.103 RESID 16 (W): 4.660 -0.257 ----- -3.680 -4.220 0.510 RESID 17 (S): -2.002 1.011 ----- -2.411 -2.221 0.183 RESID 18 (T): 2.823 ----- ----- ----- -2.383 0.179 RESID 19 (G): 1.970 ----- ----- -2.526 ----- 0.407 RESID 20 (I): -2.005 -0.310 ----- -2.543 0.068 -0.144 RESID 21 (E): -0.611 -0.109 ----- -2.714 -2.659 0.098 RESID 22 (G): -0.297 ----- ----- -3.834 ----- -0.260 RESID 23 (T): 6.614 0.362 ----- -1.894 -4.080 1.004 RESID 24 (H): 0.540 -0.358 ----- -3.334 -3.826 0.841 RESID 25 (K): 0.417 0.195 ----- -2.683 -2.811 -0.048 RESID 26 (L): 3.581 0.631 ----- -1.547 -2.055 0.582 RESID 27 (L): 6.140 0.096 ----- -2.641 -2.319 1.127 RESID 28 (S): 3.599 0.460 ----- -2.640 -1.694 0.652 RESID 29 (F): -3.188 -0.206 ----- -2.855 -3.878 0.014 RESID 30 (D): -0.231 0.143 ----- -2.516 -2.175 0.494 RESID 31 (E): 7.262 -0.194 ----- -2.889 -2.990 1.034 RESID 32 (D): 2.063 -0.333 ----- -3.100 -3.743 0.614 RESID 33 (G): -3.331 ----- ----- -1.266 ----- -0.377 RESID 34 (T): -1.994 0.854 ----- -3.313 -1.665 0.184 RESID 35 (G): -0.782 ----- ----- 0.010 ----- -0.605 RESID 36 (S): 0.158 -0.175 ----- -2.737 -2.132 0.402 RESID 37 (F): -4.502 0.622 ----- -3.080 -1.937 0.042 RESID 38 (G): 1.756 ----- ----- -1.010 ----- -0.305 RESID 39 (I): -0.284 -0.500 ----- -2.163 -4.711 0.209 RESID 40 (Y): 1.294 -0.483 ----- -2.247 -2.263 -0.314 RESID 41 (S): -0.497 -0.315 ----- -3.340 -4.670 0.106 RESID 42 (N): -2.074 -0.046 ----- -2.807 -3.701 -0.059 RESID 43 (A): 3.228 -0.203 ----- -1.804 -3.676 0.458 RESID 44 (T): 2.817 -0.246 ----- -1.869 -2.399 0.436 RESID 45 (P): ----- 0.107 ----- -2.622 -3.448 ----- RESID 46 (I): 1.819 -0.247 ----- -2.330 -3.571 0.476 RESID 47 (S): -2.510 -0.222 ----- -2.428 -2.510 -0.151 RESID 48 (F): 2.585 0.351 ----- -1.900 -1.919 -0.067 RESID 49 (Q): 2.695 0.677 ----- -2.700 -2.516 0.524 RESID 50 (M): 3.092 0.004 ----- -2.844 -4.426 0.933 RESID 51 (F): -1.138 -0.207 ----- -2.717 -3.092 ----- RESID 52 (D): -2.129 0.855 ----- -5.436 -3.655 0.410 RESID 53 (Y): -0.195 0.753 ----- -2.777 -1.333 0.609 RESID 54 (K): -0.444 -0.224 ----- -1.940 -2.527 0.149 RESID 55 (I): 0.434 -0.319 ----- -3.610 -3.465 0.018 RESID 56 (E): 4.779 -0.036 ----- -3.816 -0.132 -0.172 RESID 57 (E): 6.035 -0.610 ----- -2.381 -4.305 1.225 RESID 58 (G): -3.932 ----- ----- -2.407 ----- -0.307 RESID 59 (R): 2.467 0.089 ----- -2.104 -1.875 0.247 RESID 60 (I): -1.875 0.060 ----- -3.832 -1.233 0.066 RESID 61 (Y): 0.657 -0.307 ----- -2.155 -2.254 0.292 RESID 62 (I): 1.569 -0.069 ----- -2.777 -4.210 -0.290 RESID 63 (Y): -0.202 0.082 ----- -4.431 -3.661 0.385 RESID 64 (D): -3.424 -0.476 ----- -2.722 -7.441 0.957 RESID 65 (V): -5.672 -0.803 ----- 0.578 -5.988 -0.112 RESID 66 (Y): 3.585 -0.480 ----- -2.792 -1.214 0.594 RESID 67 (P): ----- -0.647 ----- -3.237 0.229 ----- RESID 68 (D): 1.872 -0.123 ----- -2.221 -2.706 0.156 RESID 69 (E): -0.723 0.011 ----- -2.142 -3.252 -0.313 RESID 70 (K): -0.702 0.082 ----- -2.742 -0.676 -0.500 RESID 71 (T): 2.927 0.075 ----- -1.951 -2.656 -0.103 RESID 72 (P): ----- 0.161 ----- -1.219 -0.884 ----- RESID 73 (Y): -0.920 -0.018 ----- -2.930 -1.923 0.010 RESID 74 (Y): -3.451 -0.267 ----- -3.030 -2.464 -0.164 RESID 75 (L): -2.593 -0.236 ----- -3.051 -2.683 0.431 RESID 76 (D): -2.689 0.449 ----- -4.531 -1.518 -1.013 RESID 77 (C): -0.453 0.357 ----- -2.524 -1.640 0.241 RESID 78 (K): 1.321 -0.042 ----- -2.459 -1.829 0.032 RESID 79 (I): 2.724 0.500 ----- -3.194 -0.609 0.464 RESID 80 (S): 2.068 -0.164 ----- ----- -2.586 -0.276 RESID 81 (G): 1.016 ----- ----- -1.423 ----- 0.441 RESID 82 (T): -1.625 -0.117 ----- -3.519 ----- 0.222 RESID 83 (T): -0.343 0.407 ----- -2.332 -1.622 0.214 RESID 84 (L): -0.811 0.605 ----- -2.975 0.628 -0.331 RESID 85 (K): 0.652 0.707 ----- -2.708 -0.872 0.768 RESID 86 (V): 0.160 0.409 ----- -3.540 -2.039 0.935 RESID 87 (E): -0.549 -0.116 ----- -2.116 -1.555 0.058 RESID 88 (T): -4.033 0.128 ----- -3.617 -1.398 -0.389 RESID 89 (G): -9.909 ----- ----- -2.428 ----- -0.050 RESID 90 (S): 2.754 -0.058 ----- -2.567 -3.338 0.015 RESID 91 (E): 2.594 -0.762 ----- -0.658 -2.593 1.842 RESID 92 (A): -1.834 -0.458 ----- -2.288 -2.386 -0.194 RESID 93 (G): -1.806 ----- ----- -2.881 ----- 0.650 RESID 94 (T): 0.217 -0.300 ----- -0.519 -3.891 0.987 RESID 95 (Y): 4.048 -0.401 ----- -2.827 -2.842 1.304 RESID 96 (K): -1.636 0.136 ----- -3.229 -2.226 -0.167 RESID 97 (K): 5.029 0.241 ----- -2.157 -1.774 0.374 RESID 98 (Q): 4.487 -0.177 ----- -2.137 -1.344 0.722 DATA CS_STAT_INFO N RMS: 2.921 ppm Count: 94 Average Difference: -0.138 +/- 2.933 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 86 Average Difference: 0.025 +/- 0.384 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: 2.843 ppm Count: 95 Average Difference: 2.674 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 2.823 ppm Count: 86 Average Difference: 2.507 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 93 Average Difference: -0.188 +/- 0.504 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.968 119.968 121.587 -1.619 RESID 2 (E): HA 4.009 4.009 4.183 -0.174 RESID 2 (E): CA 53.190 53.190 55.564 -2.374 RESID 2 (E): CB 27.574 27.574 31.705 -4.131 RESID 2 (E): H 8.212 8.212 8.301 -0.089 RESID 3 (D): N 122.057 122.057 123.737 -1.680 RESID 3 (D): HA 4.509 4.509 4.691 -0.182 RESID 3 (D): CA 50.691 50.691 54.465 -3.774 RESID 3 (D): CB 38.121 38.121 40.981 -2.860 RESID 3 (D): H 8.209 8.209 8.442 -0.233 RESID 4 (W): N 121.397 121.397 126.229 -4.832 RESID 4 (W): HA 4.749 4.749 5.065 -0.316 RESID 4 (W): CA 53.792 53.792 56.338 -2.546 RESID 4 (W): CB 27.994 27.994 31.009 -3.015 RESID 4 (W): H 7.614 7.614 8.466 -0.852 RESID 5 (T): N 117.669 117.669 114.612 3.057 RESID 5 (T): HA 4.733 4.733 4.683 0.050 RESID 5 (T): CA 57.170 57.170 60.854 -3.684 RESID 5 (T): CB 68.444 68.444 70.441 -1.997 RESID 5 (T): H 9.387 9.387 9.158 0.229 RESID 6 (E): N 121.359 121.359 121.309 0.050 RESID 6 (E): HA 4.283 4.283 4.169 0.114 RESID 6 (E): CA 53.743 53.743 56.779 -3.036 RESID 6 (E): CB 28.184 28.184 29.949 -1.765 RESID 6 (E): H 8.027 8.027 8.692 -0.665 RESID 7 (L): N 126.701 126.701 128.068 -1.367 RESID 7 (L): HA 4.217 4.217 4.278 -0.061 RESID 7 (L): CA 52.720 52.720 55.513 -2.793 RESID 7 (L): CB 40.595 40.595 41.847 -1.252 RESID 7 (L): H 8.626 8.626 8.563 0.063 RESID 8 (N): N 121.528 121.528 122.511 -0.983 RESID 8 (N): HA 4.611 4.611 5.002 -0.391 RESID 8 (N): CA 49.652 49.652 51.539 -1.887 RESID 8 (N): CB 38.102 38.102 41.376 -3.274 RESID 8 (N): H 9.218 9.218 7.704 1.514 RESID 9 (S): N 109.319 109.319 114.265 -4.946 RESID 9 (S): HA 4.045 4.045 4.355 -0.310 RESID 9 (S): CA 58.381 58.381 60.654 -2.273 RESID 9 (S): CB 60.521 60.521 63.042 -2.521 RESID 9 (S): H 8.268 8.268 8.799 -0.531 RESID 10 (N): N 117.403 117.403 118.540 -1.137 RESID 10 (N): HA 4.872 4.872 4.858 0.014 RESID 10 (N): CA 52.508 52.508 54.598 -2.090 RESID 10 (N): CB 37.905 37.905 39.165 -1.260 RESID 10 (N): H 8.610 8.610 8.630 -0.020 RESID 11 (N): N 119.053 119.053 120.215 -1.162 RESID 11 (N): HA 4.396 4.396 4.616 -0.220 RESID 11 (N): CA 51.832 51.832 55.606 -3.774 RESID 11 (N): CB 34.355 34.355 38.519 -4.164 RESID 11 (N): H 8.614 8.614 8.639 -0.025 RESID 12 (I): N 117.943 117.943 116.637 1.306 RESID 12 (I): HA 4.185 4.185 4.397 -0.212 RESID 12 (I): CA 55.309 55.309 61.296 -5.987 RESID 12 (I): CB 36.651 36.651 38.915 -2.264 RESID 12 (I): H 7.041 7.041 7.387 -0.346 RESID 13 (I): N 118.354 118.354 121.360 -3.006 RESID 13 (I): HA 3.800 3.800 4.260 -0.460 RESID 13 (I): CA 58.469 58.469 60.886 -2.417 RESID 13 (I): CB 34.584 34.584 35.194 -0.610 RESID 13 (I): H 6.635 6.635 7.439 -0.804 RESID 14 (G): N 114.150 114.150 115.157 -1.007 RESID 14 (G): CA 41.496 41.496 44.952 -3.456 RESID 14 (G): H 8.842 8.842 8.517 0.325 RESID 15 (Y): N 119.014 119.014 119.586 -0.572 RESID 15 (Y): HA 4.961 4.961 5.020 -0.059 RESID 15 (Y): CA 54.499 54.499 57.073 -2.574 RESID 15 (Y): CB 38.075 38.075 41.306 -3.231 RESID 15 (Y): H 8.264 8.264 7.713 0.551 RESID 16 (W): N 124.101 124.101 119.977 4.124 RESID 16 (W): HA 5.175 5.175 5.455 -0.280 RESID 16 (W): CA 52.970 52.970 56.492 -3.522 RESID 16 (W): CB 28.341 28.341 32.773 -4.432 RESID 16 (W): H 9.497 9.497 9.111 0.386 RESID 17 (S): N 115.863 115.863 117.152 -1.289 RESID 17 (S): HA 6.272 6.272 5.310 0.962 RESID 17 (S): CA 53.039 53.039 56.283 -3.244 RESID 17 (S): CB 63.415 63.415 65.467 -2.052 RESID 17 (S): H 9.182 9.182 9.293 -0.111 RESID 18 (T): N 119.520 119.520 117.644 1.876 RESID 18 (T): CB 67.199 67.199 69.738 -2.539 RESID 18 (T): H 8.996 8.996 8.901 0.095 RESID 19 (G): N 110.006 110.006 110.224 -0.218 RESID 19 (G): CA 42.615 42.615 44.707 -2.092 RESID 19 (G): H 8.206 8.206 7.484 0.722 RESID 20 (I): N 111.313 111.313 114.605 -3.292 RESID 20 (I): HA 3.519 3.519 3.665 -0.146 RESID 20 (I): CA 57.765 57.765 60.623 -2.858 RESID 20 (I): CB 37.839 37.839 39.104 -1.265 RESID 20 (I): H 7.953 7.953 8.045 -0.092 RESID 21 (E): N 119.547 119.547 118.791 0.756 RESID 21 (E): HA 4.463 4.463 4.716 -0.253 RESID 21 (E): CA 52.227 52.227 55.104 -2.877 RESID 21 (E): CB 29.468 29.468 31.287 -1.819 RESID 21 (E): H 7.514 7.514 7.602 -0.088 RESID 22 (G): N 109.534 109.534 109.721 -0.187 RESID 22 (G): CA 43.582 43.582 47.056 -3.474 RESID 22 (G): H 8.457 8.457 8.683 -0.226 RESID 23 (T): N 124.632 124.632 118.111 6.521 RESID 23 (T): HA 5.271 5.271 4.992 0.279 RESID 23 (T): CA 60.060 60.060 62.200 -2.140 RESID 23 (T): CB 65.680 65.680 70.103 -4.423 RESID 23 (T): H 8.881 8.881 8.027 0.854 RESID 24 (H): N 122.881 122.881 122.543 0.338 RESID 24 (H): HA 4.780 4.780 5.169 -0.389 RESID 24 (H): CA 50.970 50.970 54.058 -3.088 RESID 24 (H): CB 27.898 27.898 32.227 -4.329 RESID 24 (H): H 8.919 8.919 8.091 0.828 RESID 25 (K): N 119.738 119.738 117.964 1.774 RESID 25 (K): HA 5.437 5.437 5.290 0.147 RESID 25 (K): CA 52.650 52.650 55.408 -2.758 RESID 25 (K): CB 33.277 33.277 36.259 -2.982 RESID 25 (K): H 8.816 8.816 8.803 0.013 RESID 26 (L): N 126.017 126.017 120.214 5.803 RESID 26 (L): HA 5.825 5.825 5.119 0.706 RESID 26 (L): CA 51.614 51.614 53.858 -2.244 RESID 26 (L): CB 44.544 44.544 46.203 -1.659 RESID 26 (L): H 9.420 9.420 8.588 0.832 RESID 27 (L): N 128.825 128.825 124.559 4.266 RESID 27 (L): HA 5.417 5.417 5.259 0.158 RESID 27 (L): CA 50.740 50.740 53.131 -2.391 RESID 27 (L): CB 44.569 44.569 45.776 -1.206 RESID 27 (L): H 9.475 9.475 8.632 0.843 RESID 28 (S): N 117.701 117.701 113.831 3.870 RESID 28 (S): HA 5.337 5.337 5.161 0.176 RESID 28 (S): CA 53.530 53.530 56.813 -3.284 RESID 28 (S): CB 63.368 63.368 65.796 -2.428 RESID 28 (S): H 8.859 8.859 8.347 0.512 RESID 29 (F): N 117.319 117.319 120.459 -3.140 RESID 29 (F): HA 4.679 4.679 5.133 -0.454 RESID 29 (F): CA 54.565 54.565 57.541 -2.976 RESID 29 (F): CB 39.104 39.104 42.855 -3.751 RESID 29 (F): H 8.401 8.401 9.019 -0.618 RESID 30 (D): N 123.741 123.741 123.910 -0.169 RESID 30 (D): HA 5.217 5.217 4.997 0.220 RESID 30 (D): CA 50.408 50.408 54.261 -3.853 RESID 30 (D): CB 41.148 41.148 42.927 -1.779 RESID 30 (D): H 9.573 9.573 9.011 0.562 RESID 31 (E): N 127.123 127.123 120.922 6.201 RESID 31 (E): HA 4.127 4.127 4.152 -0.026 RESID 31 (E): CA 56.324 56.324 59.409 -3.085 RESID 31 (E): CB 27.283 27.283 30.289 -3.006 RESID 31 (E): H 9.718 9.718 8.775 0.943 RESID 32 (D): N 119.011 119.011 116.062 2.949 RESID 32 (D): HA 4.443 4.443 4.681 -0.238 RESID 32 (D): CA 50.919 50.919 53.984 -3.065 RESID 32 (D): CB 37.344 37.344 40.936 -3.592 RESID 32 (D): H 8.911 8.911 8.324 0.587 RESID 33 (G): N 106.215 106.215 110.200 -3.985 RESID 33 (G): CA 43.879 43.879 44.690 -0.811 RESID 33 (G): H 7.781 7.781 8.214 -0.433 RESID 34 (T): N 111.570 111.570 111.298 0.272 RESID 34 (T): HA 5.474 5.474 4.496 0.978 RESID 34 (T): CA 57.389 57.389 60.790 -3.401 RESID 34 (T): CB 69.991 69.991 71.448 -1.457 RESID 34 (T): H 7.863 7.863 7.593 0.270 RESID 35 (G): N 106.781 106.781 107.056 -0.275 RESID 35 (G): CA 43.233 43.233 42.996 0.237 RESID 35 (G): H 8.235 8.235 8.697 -0.462 RESID 36 (S): N 113.807 113.807 113.188 0.619 RESID 36 (S): HA 4.659 4.659 4.786 -0.127 RESID 36 (S): CA 54.509 54.509 56.897 -2.388 RESID 36 (S): CB 64.821 64.821 66.698 -1.877 RESID 36 (S): H 8.182 8.182 8.410 -0.228 RESID 37 (F): N 120.041 120.041 122.350 -2.309 RESID 37 (F): HA 5.885 5.885 5.344 0.541 RESID 37 (F): CA 52.308 52.308 55.808 -3.500 RESID 37 (F): CB 41.174 41.174 43.450 -2.276 RESID 37 (F): H 8.829 8.829 8.584 0.245 RESID 38 (G): N 115.263 115.263 111.241 4.022 RESID 38 (G): CA 42.092 42.092 43.478 -1.386 RESID 38 (G): H 8.936 8.936 8.802 0.134 RESID 39 (I): N 119.791 119.791 119.389 0.402 RESID 39 (I): HA 4.292 4.292 4.660 -0.368 RESID 39 (I): CA 58.280 58.280 60.001 -1.721 RESID 39 (I): CB 36.838 36.838 41.500 -4.662 RESID 39 (I): H 7.724 7.724 7.736 -0.012 RESID 40 (Y): N 125.748 125.748 123.207 2.541 RESID 40 (Y): HA 4.742 4.742 5.189 -0.447 RESID 40 (Y): CA 53.881 53.881 56.418 -2.537 RESID 40 (Y): CB 39.894 39.894 42.609 -2.715 RESID 40 (Y): H 8.782 8.782 8.978 -0.196 RESID 41 (S): N 114.721 114.721 114.801 -0.080 RESID 41 (S): HA 4.689 4.689 5.101 -0.412 RESID 41 (S): CA 53.337 53.337 56.557 -3.220 RESID 41 (S): CB 60.205 60.205 65.560 -5.355 RESID 41 (S): H 8.708 8.708 8.708 -0.000 RESID 42 (N): N 124.063 124.063 124.530 -0.467 RESID 42 (N): HA 4.298 4.298 4.386 -0.088 RESID 42 (N): CA 54.083 54.083 56.782 -2.700 RESID 42 (N): CB 34.720 34.720 38.451 -3.731 RESID 42 (N): H 9.239 9.239 9.111 0.128 RESID 43 (A): N 125.505 125.505 121.995 3.510 RESID 43 (A): HA 4.576 4.576 4.719 -0.143 RESID 43 (A): CA 50.170 50.170 52.120 -1.950 RESID 43 (A): CB 16.678 16.678 20.270 -3.592 RESID 43 (A): H 8.468 8.468 7.967 0.501 RESID 44 (T): N 119.056 119.056 116.626 2.430 RESID 44 (T): HA 4.550 4.550 4.838 -0.288 RESID 44 (T): CA 58.028 58.028 60.106 -2.078 RESID 44 (T): CB 68.176 68.176 70.956 -2.780 RESID 44 (T): H 8.420 8.420 8.398 0.022 RESID 45 (P): HA 3.797 3.797 3.958 -0.161 RESID 45 (P): CA 60.280 60.280 62.955 -2.675 RESID 45 (P): CB 28.488 28.488 32.101 -3.613 RESID 46 (I): N 124.607 124.607 122.291 2.316 RESID 46 (I): HA 4.023 4.023 4.305 -0.282 RESID 46 (I): CA 58.609 58.609 61.004 -2.395 RESID 46 (I): CB 35.652 35.652 39.411 -3.759 RESID 46 (I): H 8.998 8.998 8.460 0.538 RESID 47 (S): N 112.826 112.826 114.915 -2.089 RESID 47 (S): HA 4.474 4.474 4.718 -0.244 RESID 47 (S): CA 54.926 54.926 57.334 -2.408 RESID 47 (S): CB 62.419 62.419 65.015 -2.596 RESID 47 (S): H 7.439 7.439 7.635 -0.196 RESID 48 (F): N 123.266 123.266 121.729 1.537 RESID 48 (F): HA 5.194 5.194 5.093 0.101 RESID 48 (F): CA 55.624 55.624 58.045 -2.421 RESID 48 (F): CB 40.000 40.000 42.120 -2.120 RESID 48 (F): H 8.238 8.238 8.467 -0.229 RESID 49 (Q): N 123.564 123.564 122.749 0.815 RESID 49 (Q): HA 4.935 4.935 4.561 0.374 RESID 49 (Q): CA 51.294 51.294 54.844 -3.550 RESID 49 (Q): CB 29.688 29.688 32.466 -2.778 RESID 49 (Q): H 8.607 8.607 8.416 0.191 RESID 50 (M): N 120.626 120.626 117.488 3.138 RESID 50 (M): HA 4.637 4.637 5.016 -0.379 RESID 50 (M): CA 51.562 51.562 54.562 -3.000 RESID 50 (M): CB 33.549 33.549 38.211 -4.662 RESID 50 (M): H 9.071 9.071 8.255 0.816 RESID 51 (F): N 112.996 112.996 114.192 -1.196 RESID 51 (F): HA 4.928 4.928 5.218 -0.290 RESID 51 (F): CA 53.899 53.899 56.793 -2.894 RESID 51 (F): CB 38.018 38.018 41.020 -3.002 RESID 52 (D): N 118.727 118.727 121.037 -2.310 RESID 52 (D): HA 5.640 5.640 4.825 0.815 RESID 52 (D): CA 50.264 50.264 55.450 -5.186 RESID 52 (D): CB 38.971 38.971 43.303 -4.332 RESID 52 (D): H 8.469 8.469 8.379 0.090 RESID 53 (Y): N 115.709 115.709 114.873 0.836 RESID 53 (Y): HA 6.351 6.351 5.657 0.694 RESID 53 (Y): CA 53.296 53.296 56.076 -2.780 RESID 53 (Y): CB 40.764 40.764 42.012 -1.248 RESID 53 (Y): H 8.725 8.725 8.055 0.670 RESID 54 (K): N 118.766 118.766 118.579 0.187 RESID 54 (K): HA 4.445 4.445 4.726 -0.281 RESID 54 (K): CA 52.187 52.187 54.061 -1.874 RESID 54 (K): CB 34.819 34.819 37.580 -2.761 RESID 54 (K): H 8.972 8.972 8.882 0.090 RESID 55 (I): N 122.406 122.406 122.397 0.009 RESID 55 (I): HA 4.796 4.796 4.667 0.129 RESID 55 (I): CA 56.172 56.172 59.313 -3.142 RESID 55 (I): CB 33.404 33.404 36.383 -2.979 RESID 55 (I): H 8.832 8.832 8.615 0.217 RESID 56 (E): N 128.507 128.507 126.778 1.729 RESID 56 (E): HA 4.575 4.575 4.448 0.127 RESID 56 (E): CA 52.300 52.300 56.419 -4.119 RESID 56 (E): CB 30.432 30.432 30.702 -0.270 RESID 56 (E): H 8.787 8.787 8.956 -0.169 RESID 57 (E): N 125.606 125.606 118.397 7.209 RESID 57 (E): HA 3.809 3.809 4.366 -0.557 RESID 57 (E): CA 54.254 54.254 56.706 -2.452 RESID 57 (E): CB 25.445 25.445 30.310 -4.865 RESID 57 (E): H 9.296 9.296 8.416 0.880 RESID 58 (G): N 103.913 103.913 107.942 -4.029 RESID 58 (G): CA 43.401 43.401 46.255 -2.854 RESID 58 (G): H 8.267 8.267 8.769 -0.502 RESID 59 (R): N 119.125 119.125 117.036 2.089 RESID 59 (R): HA 4.787 4.787 4.566 0.221 RESID 59 (R): CA 51.812 51.812 54.257 -2.445 RESID 59 (R): CB 32.023 32.023 33.813 -1.790 RESID 59 (R): H 7.840 7.840 7.544 0.296 RESID 60 (I): N 118.464 118.464 119.420 -0.956 RESID 60 (I): HA 4.409 4.409 4.698 -0.289 RESID 60 (I): CA 58.461 58.461 60.415 -1.954 RESID 60 (I): CB 36.943 36.943 39.789 -2.846 RESID 60 (I): H 8.150 8.150 8.450 -0.300 RESID 61 (Y): N 130.267 130.267 130.773 -0.506 RESID 61 (Y): HA 4.399 4.399 4.643 -0.244 RESID 61 (Y): CA 53.435 53.435 56.510 -3.075 RESID 61 (Y): CB 37.443 37.443 38.216 -0.773 RESID 61 (Y): H 9.304 9.304 9.042 0.262 RESID 62 (I): N 129.152 129.152 128.227 0.925 RESID 62 (I): HA 4.035 4.035 4.042 -0.007 RESID 62 (I): CA 55.538 55.538 59.500 -3.962 RESID 62 (I): CB 33.654 33.654 36.418 -2.764 RESID 62 (I): H 8.326 8.326 8.583 -0.257 RESID 63 (Y): N 119.836 119.836 121.779 -1.943 RESID 63 (Y): HA 4.563 4.563 4.426 0.137 RESID 63 (Y): CA 52.035 52.035 56.422 -4.387 RESID 63 (Y): CB 36.267 36.267 40.468 -4.201 RESID 63 (Y): H 8.397 8.397 7.774 0.623 RESID 64 (D): N 117.747 117.747 121.407 -3.660 RESID 64 (D): HA 4.270 4.270 4.765 -0.495 RESID 64 (D): CA 51.384 51.384 53.903 -2.519 RESID 64 (D): CB 35.510 35.510 42.600 -7.090 RESID 64 (D): H 8.570 8.570 7.336 1.234 RESID 65 (V): N 117.619 117.619 123.709 -6.090 RESID 65 (V): HA 4.329 4.329 4.850 -0.521 RESID 65 (V): CA 61.015 61.015 60.438 0.577 RESID 65 (V): CB 29.350 29.350 35.105 -5.755 RESID 65 (V): H 8.116 8.116 8.165 -0.049 RESID 66 (Y): N 127.317 127.317 123.864 3.453 RESID 66 (Y): HA 4.567 4.567 5.071 -0.504 RESID 66 (Y): CA 53.116 53.116 55.815 -2.699 RESID 66 (Y): CB 39.090 39.090 40.511 -1.421 RESID 66 (Y): H 8.911 8.911 8.614 0.297 RESID 67 (P): HA 3.778 3.778 4.521 -0.743 RESID 67 (P): CA 60.736 60.736 63.702 -2.966 RESID 67 (P): CB 32.039 32.039 31.881 0.158 RESID 68 (D): N 122.446 122.446 119.999 2.447 RESID 68 (D): HA 4.595 4.595 4.765 -0.170 RESID 68 (D): CA 51.405 51.405 53.477 -2.072 RESID 68 (D): CB 37.732 37.732 41.875 -4.143 RESID 68 (D): H 8.017 8.017 7.788 0.229 RESID 69 (E): N 121.842 121.842 121.627 0.215 RESID 69 (E): HA 4.167 4.167 4.443 -0.276 RESID 69 (E): CA 54.191 54.191 55.851 -1.660 RESID 69 (E): CB 27.200 27.200 30.500 -3.300 RESID 69 (E): H 8.109 8.109 8.566 -0.457 RESID 70 (K): N 121.975 121.975 123.027 -1.052 RESID 70 (K): HA 4.532 4.532 4.550 -0.018 RESID 70 (K): CA 52.097 52.097 54.500 -2.403 RESID 70 (K): CB 33.247 33.247 33.980 -0.733 RESID 70 (K): H 7.646 7.646 8.232 -0.586 RESID 71 (T): N 120.177 120.177 117.564 2.613 RESID 71 (T): HA 4.386 4.386 4.342 0.044 RESID 71 (T): CA 58.759 58.759 60.145 -1.386 RESID 71 (T): CB 66.724 66.724 69.392 -2.668 RESID 71 (T): H 8.258 8.258 8.386 -0.128 RESID 72 (P): HA 4.389 4.389 4.067 0.322 RESID 72 (P): CA 61.688 61.688 63.042 -1.354 RESID 72 (P): CB 31.440 31.440 32.140 -0.700 RESID 73 (Y): N 118.747 118.747 118.390 0.357 RESID 73 (Y): HA 4.857 4.857 4.779 0.078 RESID 73 (Y): CA 52.643 52.643 55.420 -2.777 RESID 73 (Y): CB 37.470 37.470 39.673 -2.203 RESID 73 (Y): H 7.988 7.988 7.883 0.105 RESID 74 (Y): N 114.692 114.692 119.479 -4.787 RESID 74 (Y): HA 5.548 5.548 5.391 0.157 RESID 74 (Y): CA 53.855 53.855 57.296 -3.441 RESID 74 (Y): CB 39.316 39.316 39.636 -0.320 RESID 74 (Y): H 8.370 8.370 8.657 -0.287 RESID 75 (L): N 120.717 120.717 126.806 -6.089 RESID 75 (L): HA 4.456 4.456 4.512 -0.056 RESID 75 (L): CA 50.648 50.648 53.805 -3.157 RESID 75 (L): CB 41.979 41.979 42.770 -0.791 RESID 75 (L): H 9.467 9.467 9.083 0.384 RESID 76 (D): N 123.675 123.675 126.256 -2.581 RESID 76 (D): HA 5.041 5.041 4.539 0.502 RESID 76 (D): CA 51.324 51.324 56.609 -5.285 RESID 76 (D): CB 39.376 39.376 41.153 -1.777 RESID 76 (D): H 7.825 7.825 8.830 -1.005 RESID 77 (C): N 118.147 118.147 118.686 -0.539 RESID 77 (C): HA 5.514 5.514 5.144 0.370 RESID 77 (C): CA 53.205 53.205 56.040 -2.835 RESID 77 (C): CB 30.347 30.347 31.769 -1.422 RESID 77 (C): H 8.504 8.504 8.210 0.294 RESID 78 (K): N 119.791 119.791 118.715 1.076 RESID 78 (K): HA 4.398 4.398 4.482 -0.085 RESID 78 (K): CA 52.033 52.033 54.895 -2.862 RESID 78 (K): CB 33.618 33.618 35.526 -1.908 RESID 78 (K): H 8.483 8.483 8.498 -0.015 RESID 79 (I): N 122.179 122.179 120.367 1.812 RESID 79 (I): HA 5.410 5.410 5.019 0.391 RESID 79 (I): CA 56.581 56.581 60.015 -3.434 RESID 79 (I): CB 41.302 41.302 42.439 -1.137 RESID 79 (I): H 8.923 8.923 8.279 0.644 RESID 80 (S): N 122.640 122.640 121.847 0.793 RESID 80 (S): HA 4.760 4.760 5.031 -0.271 RESID 80 (S): CB 62.504 62.504 63.453 -0.949 RESID 80 (S): H 9.150 9.150 8.961 0.189 RESID 81 (G): N 111.781 111.781 111.718 0.063 RESID 81 (G): CA 44.910 44.910 46.127 -1.217 RESID 81 (G): H 8.832 8.832 8.501 0.331 RESID 82 (T): N 110.902 110.902 118.508 -7.606 RESID 82 (T): HA 4.541 4.541 4.429 0.112 RESID 82 (T): CA 58.833 58.833 62.814 -3.981 RESID 82 (T): H 8.284 8.284 8.184 0.100 RESID 83 (T): N 119.808 119.808 120.434 -0.626 RESID 83 (T): HA 5.576 5.576 5.100 0.476 RESID 83 (T): CA 59.711 59.711 63.517 -3.806 RESID 83 (T): CB 68.486 68.486 69.907 -1.421 RESID 83 (T): H 8.178 8.178 7.960 0.218 RESID 84 (L): N 128.946 128.946 129.911 -0.965 RESID 84 (L): HA 4.787 4.787 4.439 0.348 RESID 84 (L): CA 50.979 50.979 53.979 -3.000 RESID 84 (L): CB 43.114 43.114 42.823 0.291 RESID 84 (L): H 9.103 9.103 9.149 -0.046 RESID 85 (K): N 129.439 129.439 128.794 0.645 RESID 85 (K): HA 5.220 5.220 4.595 0.625 RESID 85 (K): CA 52.028 52.028 54.692 -2.664 RESID 85 (K): CB 32.656 32.656 33.278 -0.622 RESID 85 (K): H 9.336 9.336 8.531 0.805 RESID 86 (V): N 127.719 127.719 127.286 0.433 RESID 86 (V): HA 4.279 4.279 3.840 0.439 RESID 86 (V): CA 59.179 59.179 62.791 -3.612 RESID 86 (V): CB 29.826 29.826 32.213 -2.387 RESID 86 (V): H 9.122 9.122 8.314 0.808 RESID 87 (E): N 126.504 126.504 126.493 0.011 RESID 87 (E): HA 4.215 4.215 4.288 -0.073 RESID 87 (E): CA 55.427 55.427 57.873 -2.446 RESID 87 (E): CB 29.038 29.038 30.550 -1.512 RESID 87 (E): H 8.960 8.960 8.753 0.207 RESID 88 (T): N 109.146 109.146 112.357 -3.211 RESID 88 (T): HA 4.560 4.560 4.433 0.127 RESID 88 (T): CA 57.802 57.802 61.049 -3.247 RESID 88 (T): CB 69.805 69.805 70.740 -0.935 RESID 88 (T): H 7.079 7.079 7.420 -0.341 RESID 89 (G): N 102.665 102.665 111.170 -8.505 RESID 89 (G): CA 42.083 42.083 44.497 -2.414 RESID 89 (G): H 7.984 7.984 8.088 -0.104 RESID 90 (S): N 118.973 118.973 116.453 2.520 RESID 90 (S): HA 4.103 4.103 4.077 0.026 RESID 90 (S): CA 58.840 58.840 61.298 -2.458 RESID 90 (S): CB 60.079 60.079 63.242 -3.163 RESID 90 (S): H 8.854 8.854 8.784 0.070 RESID 91 (E): N 120.699 120.699 117.884 2.815 RESID 91 (E): HA 3.676 3.676 4.342 -0.666 RESID 91 (E): CA 54.571 54.571 55.423 -0.853 RESID 91 (E): CB 26.627 26.627 29.149 -2.522 RESID 91 (E): H 10.220 10.220 8.140 2.080 RESID 92 (A): N 121.411 121.411 122.387 -0.976 RESID 92 (A): HA 3.691 3.691 4.266 -0.575 RESID 92 (A): CA 50.916 50.916 52.990 -2.074 RESID 92 (A): CB 16.118 16.118 18.155 -2.037 RESID 92 (A): H 7.014 7.014 7.449 -0.435 RESID 93 (G): N 109.056 109.056 112.516 -3.460 RESID 93 (G): CA 42.601 42.601 45.766 -3.165 RESID 93 (G): H 8.706 8.706 7.941 0.765 RESID 94 (T): N 117.255 117.255 116.906 0.349 RESID 94 (T): HA 4.831 4.831 4.952 -0.121 RESID 94 (T): CA 60.491 60.491 61.662 -1.171 RESID 94 (T): CB 66.403 66.403 69.682 -3.279 RESID 94 (T): H 8.637 8.637 7.857 0.780 RESID 95 (Y): N 127.051 127.051 126.331 0.720 RESID 95 (Y): HA 4.564 4.564 5.526 -0.962 RESID 95 (Y): CA 53.889 53.889 56.496 -2.607 RESID 95 (Y): CB 39.733 39.733 43.055 -3.322 RESID 95 (Y): H 10.060 10.060 8.979 1.081 RESID 96 (K): N 119.487 119.487 120.836 -1.349 RESID 96 (K): HA 5.668 5.668 5.765 -0.097 RESID 96 (K): CA 50.781 50.781 54.130 -3.349 RESID 96 (K): CB 31.840 31.840 35.880 -4.040 RESID 96 (K): H 8.960 8.960 9.123 -0.163 RESID 97 (K): N 128.866 128.866 123.920 4.946 RESID 97 (K): HA 3.701 3.701 3.548 0.153 RESID 97 (K): CA 55.022 55.022 57.319 -2.297 RESID 97 (K): CB 30.744 30.744 32.770 -2.026 RESID 97 (K): H 8.729 8.729 8.469 0.260 RESID 98 (Q): N 127.056 127.056 124.163 2.893 RESID 98 (Q): HA 4.244 4.244 4.543 -0.299 RESID 98 (Q): CA 52.689 52.689 54.323 -1.634 RESID 98 (Q): CB 28.065 28.065 32.242 -4.177 RESID 98 (Q): H 8.992 8.992 8.243 0.749 N HA C CA CB H RESID 3 (D): -1.680 -0.182 ----- -3.774 -2.860 -0.233 RESID 4 (W): -4.832 -0.316 ----- -2.546 -3.015 -0.852 RESID 5 (T): 3.057 0.050 ----- -3.684 -1.997 0.229 RESID 6 (E): 0.050 0.114 ----- -3.036 -1.765 -0.665 RESID 7 (L): -1.367 -0.061 ----- -2.793 -1.252 0.063 RESID 8 (N): -0.983 -0.391 ----- -1.887 -3.274 1.514 RESID 9 (S): -4.946 -0.310 ----- -2.273 -2.521 -0.531 RESID 10 (N): -1.137 0.014 ----- -2.090 -1.260 -0.020 RESID 11 (N): -1.162 -0.220 ----- -3.774 -4.164 -0.025 RESID 12 (I): 1.306 -0.212 ----- -5.987 -2.264 -0.346 RESID 13 (I): -3.006 -0.460 ----- -2.417 -0.610 -0.804 RESID 14 (G): -1.007 ----- ----- -3.456 ----- 0.325 RESID 15 (Y): -0.572 -0.059 ----- -2.574 -3.231 0.551 RESID 16 (W): 4.124 -0.280 ----- -3.522 -4.432 0.386 RESID 17 (S): -1.289 0.962 ----- -3.244 -2.052 -0.111 RESID 18 (T): 1.876 ----- ----- ----- -2.539 0.095 RESID 19 (G): -0.218 ----- ----- -2.092 ----- 0.722 RESID 20 (I): -3.292 -0.146 ----- -2.858 -1.265 -0.092 RESID 21 (E): 0.756 -0.253 ----- -2.877 -1.819 -0.088 RESID 22 (G): -0.187 ----- ----- -3.474 ----- -0.226 RESID 23 (T): 6.521 0.279 ----- -2.140 -4.423 0.854 RESID 24 (H): 0.338 -0.389 ----- -3.088 -4.329 0.828 RESID 25 (K): 1.774 0.147 ----- -2.758 -2.982 0.013 RESID 26 (L): 5.803 0.706 ----- -2.244 -1.659 0.832 RESID 27 (L): 4.266 0.158 ----- -2.391 -1.206 0.843 RESID 28 (S): 3.870 0.176 ----- -3.284 -2.428 0.512 RESID 29 (F): -3.140 -0.454 ----- -2.976 -3.751 -0.618 RESID 30 (D): -0.169 0.220 ----- -3.853 -1.779 0.562 RESID 31 (E): 6.201 -0.026 ----- -3.085 -3.006 0.943 RESID 32 (D): 2.949 -0.238 ----- -3.065 -3.592 0.587 RESID 33 (G): -3.985 ----- ----- -0.811 ----- -0.433 RESID 34 (T): 0.272 0.978 ----- -3.401 -1.457 0.270 RESID 35 (G): -0.275 ----- ----- 0.237 ----- -0.462 RESID 36 (S): 0.619 -0.127 ----- -2.388 -1.877 -0.228 RESID 37 (F): -2.309 0.541 ----- -3.500 -2.276 0.245 RESID 38 (G): 4.022 ----- ----- -1.386 ----- 0.134 RESID 39 (I): 0.402 -0.368 ----- -1.721 -4.662 -0.012 RESID 40 (Y): 2.541 -0.447 ----- -2.537 -2.715 -0.196 RESID 41 (S): -0.080 -0.412 ----- -3.220 -5.355 -0.000 RESID 42 (N): -0.467 -0.088 ----- -2.700 -3.731 0.128 RESID 43 (A): 3.510 -0.143 ----- -1.950 -3.592 0.501 RESID 44 (T): 2.430 -0.288 ----- -2.078 -2.780 0.022 RESID 45 (P): ----- -0.161 ----- -2.675 -3.613 ----- RESID 46 (I): 2.316 -0.282 ----- -2.395 -3.759 0.538 RESID 47 (S): -2.089 -0.244 ----- -2.408 -2.596 -0.196 RESID 48 (F): 1.537 0.101 ----- -2.421 -2.120 -0.229 RESID 49 (Q): 0.815 0.374 ----- -3.550 -2.778 0.191 RESID 50 (M): 3.138 -0.379 ----- -3.000 -4.662 0.816 RESID 51 (F): -1.196 -0.290 ----- -2.894 -3.002 ----- RESID 52 (D): -2.310 0.815 ----- -5.186 -4.332 0.090 RESID 53 (Y): 0.836 0.694 ----- -2.780 -1.248 0.670 RESID 54 (K): 0.187 -0.281 ----- -1.874 -2.761 0.090 RESID 55 (I): 0.009 0.129 ----- -3.142 -2.979 0.217 RESID 56 (E): 1.729 0.127 ----- -4.119 -0.270 -0.169 RESID 57 (E): 7.209 -0.557 ----- -2.452 -4.865 0.880 RESID 58 (G): -4.029 ----- ----- -2.854 ----- -0.502 RESID 59 (R): 2.089 0.221 ----- -2.445 -1.790 0.296 RESID 60 (I): -0.956 -0.289 ----- -1.954 -2.846 -0.300 RESID 61 (Y): -0.506 -0.244 ----- -3.075 -0.773 0.262 RESID 62 (I): 0.925 -0.007 ----- -3.962 -2.764 -0.257 RESID 63 (Y): -1.943 0.137 ----- -4.387 -4.201 0.623 RESID 64 (D): -3.660 -0.495 ----- -2.519 -7.090 1.234 RESID 65 (V): -6.090 -0.521 ----- 0.577 -5.755 -0.049 RESID 66 (Y): 3.453 -0.504 ----- -2.699 -1.421 0.297 RESID 67 (P): ----- -0.743 ----- -2.966 0.158 ----- RESID 68 (D): 2.447 -0.170 ----- -2.072 -4.143 0.229 RESID 69 (E): 0.215 -0.276 ----- -1.660 -3.300 -0.457 RESID 70 (K): -1.052 -0.018 ----- -2.403 -0.733 -0.586 RESID 71 (T): 2.613 0.044 ----- -1.386 -2.668 -0.128 RESID 72 (P): ----- 0.322 ----- -1.354 -0.700 ----- RESID 73 (Y): 0.357 0.078 ----- -2.777 -2.203 0.105 RESID 74 (Y): -4.787 0.157 ----- -3.441 -0.320 -0.287 RESID 75 (L): -6.089 -0.056 ----- -3.157 -0.791 0.384 RESID 76 (D): -2.581 0.502 ----- -5.285 -1.777 -1.005 RESID 77 (C): -0.539 0.370 ----- -2.835 -1.422 0.294 RESID 78 (K): 1.076 -0.085 ----- -2.862 -1.908 -0.015 RESID 79 (I): 1.812 0.391 ----- -3.434 -1.137 0.644 RESID 80 (S): 0.793 -0.271 ----- ----- -0.949 0.189 RESID 81 (G): 0.063 ----- ----- -1.217 ----- 0.331 RESID 82 (T): -7.606 0.112 ----- -3.981 ----- 0.100 RESID 83 (T): -0.626 0.476 ----- -3.806 -1.421 0.218 RESID 84 (L): -0.965 0.348 ----- -3.000 0.291 -0.046 RESID 85 (K): 0.645 0.625 ----- -2.664 -0.622 0.805 RESID 86 (V): 0.433 0.439 ----- -3.612 -2.387 0.808 RESID 87 (E): 0.011 -0.073 ----- -2.446 -1.512 0.207 RESID 88 (T): -3.211 0.127 ----- -3.247 -0.935 -0.341 RESID 89 (G): -8.505 ----- ----- -2.414 ----- -0.104 RESID 90 (S): 2.520 0.026 ----- -2.458 -3.163 0.070 RESID 91 (E): 2.815 -0.666 ----- -0.853 -2.522 2.080 RESID 92 (A): -0.976 -0.575 ----- -2.074 -2.037 -0.435 RESID 93 (G): -3.460 ----- ----- -3.165 ----- 0.765 RESID 94 (T): 0.349 -0.121 ----- -1.171 -3.279 0.780 RESID 95 (Y): 0.720 -0.962 ----- -2.607 -3.322 1.081 RESID 96 (K): -1.349 -0.097 ----- -3.349 -4.040 -0.163 RESID 97 (K): 4.946 0.153 ----- -2.297 -2.026 0.260 RESID 98 (Q): 2.893 -0.299 ----- -1.634 -4.177 0.749 DATA CS_STAT_INFO N RMS: 2.938 ppm Count: 94 Average Difference: -0.036 +/- 2.954 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 86 Average Difference: 0.042 +/- 0.376 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: 2.898 ppm Count: 95 Average Difference: 2.725 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 2.922 ppm Count: 86 Average Difference: 2.567 +/- 1.405 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 93 Average Difference: -0.174 +/- 0.526 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.968 119.968 120.819 -0.851 RESID 2 (E): HA 4.009 4.009 4.377 -0.368 RESID 2 (E): CA 53.190 53.190 55.674 -2.484 RESID 2 (E): CB 27.574 27.574 32.823 -5.249 RESID 2 (E): H 8.212 8.212 8.427 -0.215 RESID 3 (D): N 122.057 122.057 124.449 -2.392 RESID 3 (D): HA 4.509 4.509 4.859 -0.350 RESID 3 (D): CA 50.691 50.691 53.426 -2.735 RESID 3 (D): CB 38.121 38.121 40.452 -2.331 RESID 3 (D): H 8.209 8.209 8.315 -0.106 RESID 4 (W): N 121.397 121.397 122.514 -1.117 RESID 4 (W): HA 4.749 4.749 5.080 -0.331 RESID 4 (W): CA 53.792 53.792 55.803 -2.011 RESID 4 (W): CB 27.994 27.994 31.552 -3.558 RESID 4 (W): H 7.614 7.614 8.238 -0.624 RESID 5 (T): N 117.669 117.669 114.948 2.721 RESID 5 (T): HA 4.733 4.733 4.540 0.193 RESID 5 (T): CA 57.170 57.170 61.190 -4.020 RESID 5 (T): CB 68.444 68.444 69.818 -1.374 RESID 5 (T): H 9.387 9.387 8.938 0.449 RESID 6 (E): N 121.359 121.359 120.197 1.162 RESID 6 (E): HA 4.283 4.283 4.209 0.074 RESID 6 (E): CA 53.743 53.743 57.141 -3.398 RESID 6 (E): CB 28.184 28.184 29.848 -1.664 RESID 6 (E): H 8.027 8.027 8.620 -0.593 RESID 7 (L): N 126.701 126.701 126.288 0.413 RESID 7 (L): HA 4.217 4.217 4.248 -0.031 RESID 7 (L): CA 52.720 52.720 56.007 -3.287 RESID 7 (L): CB 40.595 40.595 42.478 -1.883 RESID 7 (L): H 8.626 8.626 8.601 0.025 RESID 8 (N): N 121.528 121.528 122.323 -0.795 RESID 8 (N): HA 4.611 4.611 5.063 -0.452 RESID 8 (N): CA 49.652 49.652 52.231 -2.579 RESID 8 (N): CB 38.102 38.102 41.896 -3.794 RESID 8 (N): H 9.218 9.218 9.019 0.199 RESID 9 (S): N 109.319 109.319 116.392 -7.073 RESID 9 (S): HA 4.045 4.045 4.450 -0.405 RESID 9 (S): CA 58.381 58.381 59.123 -0.742 RESID 9 (S): CB 60.521 60.521 61.180 -0.659 RESID 9 (S): H 8.268 8.268 8.872 -0.604 RESID 10 (N): N 117.403 117.403 118.164 -0.761 RESID 10 (N): HA 4.872 4.872 4.945 -0.073 RESID 10 (N): CA 52.508 52.508 54.346 -1.837 RESID 10 (N): CB 37.905 37.905 40.206 -2.301 RESID 10 (N): H 8.610 8.610 8.339 0.271 RESID 11 (N): N 119.053 119.053 119.642 -0.589 RESID 11 (N): HA 4.396 4.396 4.656 -0.260 RESID 11 (N): CA 51.832 51.832 54.830 -2.998 RESID 11 (N): CB 34.355 34.355 37.643 -3.288 RESID 11 (N): H 8.614 8.614 8.238 0.376 RESID 12 (I): N 117.943 117.943 118.586 -0.643 RESID 12 (I): HA 4.185 4.185 4.329 -0.144 RESID 12 (I): CA 55.309 55.309 60.857 -5.548 RESID 12 (I): CB 36.651 36.651 38.662 -2.011 RESID 12 (I): H 7.041 7.041 7.465 -0.424 RESID 13 (I): N 118.354 118.354 119.767 -1.413 RESID 13 (I): HA 3.800 3.800 4.141 -0.341 RESID 13 (I): CA 58.469 58.469 61.639 -3.170 RESID 13 (I): CB 34.584 34.584 36.404 -1.820 RESID 13 (I): H 6.635 6.635 7.323 -0.688 RESID 14 (G): N 114.150 114.150 113.126 1.024 RESID 14 (G): CA 41.496 41.496 44.755 -3.259 RESID 14 (G): H 8.842 8.842 8.846 -0.004 RESID 15 (Y): N 119.014 119.014 120.079 -1.065 RESID 15 (Y): HA 4.961 4.961 5.090 -0.129 RESID 15 (Y): CA 54.499 54.499 56.327 -1.828 RESID 15 (Y): CB 38.075 38.075 42.399 -4.324 RESID 15 (Y): H 8.264 8.264 8.080 0.184 RESID 16 (W): N 124.101 124.101 119.375 4.726 RESID 16 (W): HA 5.175 5.175 4.930 0.245 RESID 16 (W): CA 52.970 52.970 56.987 -4.017 RESID 16 (W): CB 28.341 28.341 32.554 -4.213 RESID 16 (W): H 9.497 9.497 9.193 0.304 RESID 17 (S): N 115.863 115.863 118.324 -2.461 RESID 17 (S): HA 6.272 6.272 5.770 0.502 RESID 17 (S): CA 53.039 53.039 56.213 -3.174 RESID 17 (S): CB 63.415 63.415 65.609 -2.195 RESID 17 (S): H 9.182 9.182 8.773 0.409 RESID 18 (T): N 119.520 119.520 117.963 1.557 RESID 18 (T): CB 67.199 67.199 69.701 -2.502 RESID 18 (T): H 8.996 8.996 8.378 0.618 RESID 19 (G): N 110.006 110.006 109.561 0.445 RESID 19 (G): CA 42.615 42.615 45.180 -2.565 RESID 19 (G): H 8.206 8.206 7.706 0.500 RESID 20 (I): N 111.313 111.313 113.353 -2.040 RESID 20 (I): HA 3.519 3.519 3.937 -0.418 RESID 20 (I): CA 57.765 57.765 60.388 -2.623 RESID 20 (I): CB 37.839 37.839 39.425 -1.586 RESID 20 (I): H 7.953 7.953 8.136 -0.183 RESID 21 (E): N 119.547 119.547 118.072 1.475 RESID 21 (E): HA 4.463 4.463 4.882 -0.419 RESID 21 (E): CA 52.227 52.227 54.996 -2.769 RESID 21 (E): CB 29.468 29.468 30.983 -1.515 RESID 21 (E): H 7.514 7.514 7.362 0.152 RESID 22 (G): N 109.534 109.534 109.120 0.414 RESID 22 (G): CA 43.582 43.582 47.139 -3.557 RESID 22 (G): H 8.457 8.457 8.799 -0.342 RESID 23 (T): N 124.632 124.632 117.717 6.915 RESID 23 (T): HA 5.271 5.271 4.984 0.287 RESID 23 (T): CA 60.060 60.060 61.847 -1.787 RESID 23 (T): CB 65.680 65.680 69.736 -4.056 RESID 23 (T): H 8.881 8.881 8.222 0.659 RESID 24 (H): N 122.881 122.881 122.651 0.230 RESID 24 (H): HA 4.780 4.780 5.029 -0.249 RESID 24 (H): CA 50.970 50.970 54.132 -3.162 RESID 24 (H): CB 27.898 27.898 32.032 -4.134 RESID 24 (H): H 8.919 8.919 7.951 0.968 RESID 25 (K): N 119.738 119.738 117.147 2.591 RESID 25 (K): HA 5.437 5.437 5.029 0.408 RESID 25 (K): CA 52.650 52.650 55.514 -2.864 RESID 25 (K): CB 33.277 33.277 36.373 -3.096 RESID 25 (K): H 8.816 8.816 8.698 0.118 RESID 26 (L): N 126.017 126.017 122.582 3.435 RESID 26 (L): HA 5.825 5.825 5.362 0.463 RESID 26 (L): CA 51.614 51.614 53.384 -1.770 RESID 26 (L): CB 44.544 44.544 45.910 -1.366 RESID 26 (L): H 9.420 9.420 8.909 0.511 RESID 27 (L): N 128.825 128.825 126.191 2.634 RESID 27 (L): HA 5.417 5.417 5.036 0.381 RESID 27 (L): CA 50.740 50.740 53.129 -2.389 RESID 27 (L): CB 44.569 44.569 45.755 -1.186 RESID 27 (L): H 9.475 9.475 9.089 0.386 RESID 28 (S): N 117.701 117.701 113.260 4.441 RESID 28 (S): HA 5.337 5.337 5.087 0.250 RESID 28 (S): CA 53.530 53.530 56.316 -2.786 RESID 28 (S): CB 63.368 63.368 65.625 -2.257 RESID 28 (S): H 8.859 8.859 7.863 0.996 RESID 29 (F): N 117.319 117.319 119.347 -2.028 RESID 29 (F): HA 4.679 4.679 4.767 -0.088 RESID 29 (F): CA 54.565 54.565 57.535 -2.970 RESID 29 (F): CB 39.104 39.104 42.764 -3.660 RESID 29 (F): H 8.401 8.401 8.791 -0.390 RESID 30 (D): N 123.741 123.741 122.065 1.676 RESID 30 (D): HA 5.217 5.217 4.975 0.242 RESID 30 (D): CA 50.408 50.408 53.206 -2.798 RESID 30 (D): CB 41.148 41.148 43.824 -2.676 RESID 30 (D): H 9.573 9.573 8.824 0.749 RESID 31 (E): N 127.123 127.123 120.450 6.673 RESID 31 (E): HA 4.127 4.127 4.303 -0.176 RESID 31 (E): CA 56.324 56.324 59.337 -3.013 RESID 31 (E): CB 27.283 27.283 30.365 -3.082 RESID 31 (E): H 9.718 9.718 8.678 1.040 RESID 32 (D): N 119.011 119.011 116.060 2.951 RESID 32 (D): HA 4.443 4.443 4.709 -0.266 RESID 32 (D): CA 50.919 50.919 54.313 -3.394 RESID 32 (D): CB 37.344 37.344 40.989 -3.644 RESID 32 (D): H 8.911 8.911 8.245 0.666 RESID 33 (G): N 106.215 106.215 109.212 -2.997 RESID 33 (G): CA 43.879 43.879 44.976 -1.097 RESID 33 (G): H 7.781 7.781 8.261 -0.480 RESID 34 (T): N 111.570 111.570 112.919 -1.349 RESID 34 (T): HA 5.474 5.474 4.741 0.733 RESID 34 (T): CA 57.389 57.389 60.414 -3.025 RESID 34 (T): CB 69.991 69.991 72.135 -2.144 RESID 34 (T): H 7.863 7.863 7.950 -0.087 RESID 35 (G): N 106.781 106.781 108.122 -1.341 RESID 35 (G): CA 43.233 43.233 43.684 -0.452 RESID 35 (G): H 8.235 8.235 8.642 -0.407 RESID 36 (S): N 113.807 113.807 113.381 0.426 RESID 36 (S): HA 4.659 4.659 4.817 -0.158 RESID 36 (S): CA 54.509 54.509 57.022 -2.513 RESID 36 (S): CB 64.821 64.821 66.848 -2.027 RESID 36 (S): H 8.182 8.182 7.913 0.269 RESID 37 (F): N 120.041 120.041 120.909 -0.868 RESID 37 (F): HA 5.885 5.885 5.339 0.546 RESID 37 (F): CA 52.308 52.308 55.765 -3.457 RESID 37 (F): CB 41.174 41.174 43.800 -2.626 RESID 37 (F): H 8.829 8.829 8.386 0.443 RESID 38 (G): N 115.263 115.263 109.378 5.885 RESID 38 (G): CA 42.092 42.092 44.447 -2.355 RESID 38 (G): H 8.936 8.936 8.267 0.669 RESID 39 (I): N 119.791 119.791 119.222 0.569 RESID 39 (I): HA 4.292 4.292 4.821 -0.529 RESID 39 (I): CA 58.280 58.280 59.733 -1.452 RESID 39 (I): CB 36.838 36.838 42.147 -5.309 RESID 39 (I): H 7.724 7.724 7.959 -0.235 RESID 40 (Y): N 125.748 125.748 122.594 3.154 RESID 40 (Y): HA 4.742 4.742 5.064 -0.322 RESID 40 (Y): CA 53.881 53.881 56.448 -2.567 RESID 40 (Y): CB 39.894 39.894 42.680 -2.786 RESID 40 (Y): H 8.782 8.782 9.119 -0.337 RESID 41 (S): N 114.721 114.721 115.573 -0.852 RESID 41 (S): HA 4.689 4.689 5.117 -0.428 RESID 41 (S): CA 53.337 53.337 57.315 -3.978 RESID 41 (S): CB 60.205 60.205 64.882 -4.677 RESID 41 (S): H 8.708 8.708 8.700 0.008 RESID 42 (N): N 124.063 124.063 126.176 -2.113 RESID 42 (N): HA 4.298 4.298 4.412 -0.114 RESID 42 (N): CA 54.083 54.083 57.363 -3.280 RESID 42 (N): CB 34.720 34.720 38.328 -3.608 RESID 42 (N): H 9.239 9.239 9.448 -0.209 RESID 43 (A): N 125.505 125.505 122.339 3.166 RESID 43 (A): HA 4.576 4.576 4.791 -0.215 RESID 43 (A): CA 50.170 50.170 51.999 -1.829 RESID 43 (A): CB 16.678 16.678 19.860 -3.182 RESID 43 (A): H 8.468 8.468 7.971 0.497 RESID 44 (T): N 119.056 119.056 117.230 1.826 RESID 44 (T): HA 4.550 4.550 4.783 -0.233 RESID 44 (T): CA 58.028 58.028 59.205 -1.177 RESID 44 (T): CB 68.176 68.176 70.461 -2.285 RESID 44 (T): H 8.420 8.420 8.108 0.312 RESID 45 (P): HA 3.797 3.797 3.534 0.263 RESID 45 (P): CA 60.280 60.280 63.145 -2.865 RESID 45 (P): CB 28.488 28.488 32.113 -3.625 RESID 46 (I): N 124.607 124.607 122.939 1.668 RESID 46 (I): HA 4.023 4.023 4.266 -0.243 RESID 46 (I): CA 58.609 58.609 61.000 -2.391 RESID 46 (I): CB 35.652 35.652 38.715 -3.063 RESID 46 (I): H 8.998 8.998 8.422 0.576 RESID 47 (S): N 112.826 112.826 115.729 -2.903 RESID 47 (S): HA 4.474 4.474 4.702 -0.228 RESID 47 (S): CA 54.926 54.926 57.576 -2.650 RESID 47 (S): CB 62.419 62.419 65.684 -3.265 RESID 47 (S): H 7.439 7.439 7.561 -0.122 RESID 48 (F): N 123.266 123.266 120.990 2.276 RESID 48 (F): HA 5.194 5.194 4.920 0.274 RESID 48 (F): CA 55.624 55.624 58.107 -2.483 RESID 48 (F): CB 40.000 40.000 42.072 -2.072 RESID 48 (F): H 8.238 8.238 8.280 -0.042 RESID 49 (Q): N 123.564 123.564 118.820 4.744 RESID 49 (Q): HA 4.935 4.935 4.615 0.320 RESID 49 (Q): CA 51.294 51.294 54.798 -3.504 RESID 49 (Q): CB 29.688 29.688 31.802 -2.114 RESID 49 (Q): H 8.607 8.607 7.870 0.737 RESID 50 (M): N 120.626 120.626 118.194 2.432 RESID 50 (M): HA 4.637 4.637 4.850 -0.213 RESID 50 (M): CA 51.562 51.562 54.616 -3.054 RESID 50 (M): CB 33.549 33.549 37.834 -4.285 RESID 50 (M): H 9.071 9.071 8.481 0.590 RESID 51 (F): N 112.996 112.996 114.472 -1.476 RESID 51 (F): HA 4.928 4.928 5.198 -0.270 RESID 51 (F): CA 53.899 53.899 56.404 -2.505 RESID 51 (F): CB 38.018 38.018 41.468 -3.450 RESID 52 (D): N 118.727 118.727 121.102 -2.375 RESID 52 (D): HA 5.640 5.640 4.916 0.724 RESID 52 (D): CA 50.264 50.264 53.297 -3.033 RESID 52 (D): CB 38.971 38.971 43.749 -4.778 RESID 52 (D): H 8.469 8.469 8.250 0.219 RESID 53 (Y): N 115.709 115.709 116.468 -0.759 RESID 53 (Y): HA 6.351 6.351 5.702 0.649 RESID 53 (Y): CA 53.296 53.296 55.957 -2.661 RESID 53 (Y): CB 40.764 40.764 41.653 -0.889 RESID 53 (Y): H 8.725 8.725 8.112 0.613 RESID 54 (K): N 118.766 118.766 117.790 0.976 RESID 54 (K): HA 4.445 4.445 4.473 -0.028 RESID 54 (K): CA 52.187 52.187 54.707 -2.520 RESID 54 (K): CB 34.819 34.819 37.361 -2.542 RESID 54 (K): H 8.972 8.972 8.483 0.489 RESID 55 (I): N 122.406 122.406 121.376 1.030 RESID 55 (I): HA 4.796 4.796 5.071 -0.275 RESID 55 (I): CA 56.172 56.172 59.327 -3.155 RESID 55 (I): CB 33.404 33.404 37.048 -3.644 RESID 55 (I): H 8.832 8.832 8.531 0.301 RESID 56 (E): N 128.507 128.507 124.978 3.529 RESID 56 (E): HA 4.575 4.575 4.584 -0.009 RESID 56 (E): CA 52.300 52.300 56.390 -4.090 RESID 56 (E): CB 30.432 30.432 30.507 -0.075 RESID 56 (E): H 8.787 8.787 8.849 -0.062 RESID 57 (E): N 125.606 125.606 118.414 7.192 RESID 57 (E): HA 3.809 3.809 4.435 -0.626 RESID 57 (E): CA 54.254 54.254 56.523 -2.268 RESID 57 (E): CB 25.445 25.445 30.362 -4.917 RESID 57 (E): H 9.296 9.296 8.310 0.986 RESID 58 (G): N 103.913 103.913 107.961 -4.048 RESID 58 (G): CA 43.401 43.401 45.965 -2.564 RESID 58 (G): H 8.267 8.267 8.601 -0.334 RESID 59 (R): N 119.125 119.125 116.672 2.453 RESID 59 (R): HA 4.787 4.787 4.765 0.022 RESID 59 (R): CA 51.812 51.812 54.244 -2.432 RESID 59 (R): CB 32.023 32.023 34.722 -2.699 RESID 59 (R): H 7.840 7.840 7.544 0.296 RESID 60 (I): N 118.464 118.464 120.930 -2.466 RESID 60 (I): HA 4.409 4.409 4.698 -0.289 RESID 60 (I): CA 58.461 58.461 60.687 -2.226 RESID 60 (I): CB 36.943 36.943 38.831 -1.888 RESID 60 (I): H 8.150 8.150 8.746 -0.596 RESID 61 (Y): N 130.267 130.267 130.971 -0.704 RESID 61 (Y): HA 4.399 4.399 4.467 -0.068 RESID 61 (Y): CA 53.435 53.435 56.469 -3.034 RESID 61 (Y): CB 37.443 37.443 38.054 -0.611 RESID 61 (Y): H 9.304 9.304 9.133 0.171 RESID 62 (I): N 129.152 129.152 128.160 0.992 RESID 62 (I): HA 4.035 4.035 4.120 -0.085 RESID 62 (I): CA 55.538 55.538 59.300 -3.762 RESID 62 (I): CB 33.654 33.654 36.885 -3.231 RESID 62 (I): H 8.326 8.326 8.635 -0.309 RESID 63 (Y): N 119.836 119.836 120.579 -0.743 RESID 63 (Y): HA 4.563 4.563 4.403 0.160 RESID 63 (Y): CA 52.035 52.035 56.535 -4.500 RESID 63 (Y): CB 36.267 36.267 40.495 -4.228 RESID 63 (Y): H 8.397 8.397 7.792 0.605 RESID 64 (D): N 117.747 117.747 120.958 -3.211 RESID 64 (D): HA 4.270 4.270 4.774 -0.504 RESID 64 (D): CA 51.384 51.384 54.082 -2.698 RESID 64 (D): CB 35.510 35.510 42.995 -7.485 RESID 64 (D): H 8.570 8.570 7.253 1.317 RESID 65 (V): N 117.619 117.619 122.941 -5.322 RESID 65 (V): HA 4.329 4.329 5.130 -0.801 RESID 65 (V): CA 61.015 61.015 60.593 0.422 RESID 65 (V): CB 29.350 29.350 35.500 -6.150 RESID 65 (V): H 8.116 8.116 8.144 -0.028 RESID 66 (Y): N 127.317 127.317 123.392 3.925 RESID 66 (Y): HA 4.567 4.567 5.101 -0.534 RESID 66 (Y): CA 53.116 53.116 56.221 -3.104 RESID 66 (Y): CB 39.090 39.090 39.919 -0.829 RESID 66 (Y): H 8.911 8.911 8.613 0.298 RESID 67 (P): HA 3.778 3.778 4.524 -0.746 RESID 67 (P): CA 60.736 60.736 64.088 -3.352 RESID 67 (P): CB 32.039 32.039 31.875 0.164 RESID 68 (D): N 122.446 122.446 120.113 2.333 RESID 68 (D): HA 4.595 4.595 4.821 -0.226 RESID 68 (D): CA 51.405 51.405 53.710 -2.305 RESID 68 (D): CB 37.732 37.732 40.413 -2.681 RESID 68 (D): H 8.017 8.017 8.034 -0.017 RESID 69 (E): N 121.842 121.842 120.837 1.005 RESID 69 (E): HA 4.167 4.167 4.221 -0.054 RESID 69 (E): CA 54.191 54.191 56.560 -2.369 RESID 69 (E): CB 27.200 27.200 30.431 -3.231 RESID 69 (E): H 8.109 8.109 8.426 -0.317 RESID 70 (K): N 121.975 121.975 122.493 -0.518 RESID 70 (K): HA 4.532 4.532 4.450 0.082 RESID 70 (K): CA 52.097 52.097 54.777 -2.680 RESID 70 (K): CB 33.247 33.247 33.673 -0.426 RESID 70 (K): H 7.646 7.646 8.381 -0.735 RESID 71 (T): N 120.177 120.177 116.672 3.505 RESID 71 (T): HA 4.386 4.386 4.433 -0.047 RESID 71 (T): CA 58.759 58.759 60.281 -1.522 RESID 71 (T): CB 66.724 66.724 69.330 -2.606 RESID 71 (T): H 8.258 8.258 8.321 -0.063 RESID 72 (P): HA 4.389 4.389 4.193 0.196 RESID 72 (P): CA 61.688 61.688 62.894 -1.206 RESID 72 (P): CB 31.440 31.440 32.362 -0.922 RESID 73 (Y): N 118.747 118.747 118.304 0.443 RESID 73 (Y): HA 4.857 4.857 4.918 -0.061 RESID 73 (Y): CA 52.643 52.643 55.506 -2.863 RESID 73 (Y): CB 37.470 37.470 39.495 -2.026 RESID 73 (Y): H 7.988 7.988 7.745 0.243 RESID 74 (Y): N 114.692 114.692 119.413 -4.721 RESID 74 (Y): HA 5.548 5.548 5.471 0.077 RESID 74 (Y): CA 53.855 53.855 57.504 -3.648 RESID 74 (Y): CB 39.316 39.316 40.071 -0.755 RESID 74 (Y): H 8.370 8.370 8.658 -0.288 RESID 75 (L): N 120.717 120.717 125.859 -5.142 RESID 75 (L): HA 4.456 4.456 4.690 -0.234 RESID 75 (L): CA 50.648 50.648 53.468 -2.820 RESID 75 (L): CB 41.979 41.979 44.137 -2.158 RESID 75 (L): H 9.467 9.467 9.068 0.399 RESID 76 (D): N 123.675 123.675 121.520 2.155 RESID 76 (D): HA 5.041 5.041 4.639 0.402 RESID 76 (D): CA 51.324 51.324 54.558 -3.234 RESID 76 (D): CB 39.376 39.376 41.079 -1.703 RESID 76 (D): H 7.825 7.825 8.771 -0.946 RESID 77 (C): N 118.147 118.147 117.998 0.149 RESID 77 (C): HA 5.514 5.514 5.296 0.218 RESID 77 (C): CA 53.205 53.205 55.945 -2.740 RESID 77 (C): CB 30.347 30.347 32.326 -1.979 RESID 77 (C): H 8.504 8.504 8.265 0.239 RESID 78 (K): N 119.791 119.791 117.766 2.025 RESID 78 (K): HA 4.398 4.398 4.509 -0.111 RESID 78 (K): CA 52.033 52.033 54.431 -2.398 RESID 78 (K): CB 33.618 33.618 35.704 -2.086 RESID 78 (K): H 8.483 8.483 8.304 0.179 RESID 79 (I): N 122.179 122.179 118.251 3.928 RESID 79 (I): HA 5.410 5.410 4.943 0.467 RESID 79 (I): CA 56.581 56.581 59.648 -3.067 RESID 79 (I): CB 41.302 41.302 41.816 -0.514 RESID 79 (I): H 8.923 8.923 8.556 0.367 RESID 80 (S): N 122.640 122.640 120.211 2.429 RESID 80 (S): HA 4.760 4.760 4.911 -0.151 RESID 80 (S): CB 62.504 62.504 65.122 -2.618 RESID 80 (S): H 9.150 9.150 9.368 -0.218 RESID 81 (G): N 111.781 111.781 110.395 1.386 RESID 81 (G): CA 44.910 44.910 46.079 -1.169 RESID 81 (G): H 8.832 8.832 8.462 0.370 RESID 82 (T): N 110.902 110.902 111.458 -0.556 RESID 82 (T): HA 4.541 4.541 4.581 -0.040 RESID 82 (T): CA 58.833 58.833 62.235 -3.402 RESID 82 (T): H 8.284 8.284 8.032 0.252 RESID 83 (T): N 119.808 119.808 119.229 0.579 RESID 83 (T): HA 5.576 5.576 4.941 0.635 RESID 83 (T): CA 59.711 59.711 62.250 -2.539 RESID 83 (T): CB 68.486 68.486 68.974 -0.488 RESID 83 (T): H 8.178 8.178 7.969 0.209 RESID 84 (L): N 128.946 128.946 129.184 -0.238 RESID 84 (L): HA 4.787 4.787 4.157 0.630 RESID 84 (L): CA 50.979 50.979 54.376 -3.397 RESID 84 (L): CB 43.114 43.114 42.380 0.734 RESID 84 (L): H 9.103 9.103 9.224 -0.121 RESID 85 (K): N 129.439 129.439 128.954 0.485 RESID 85 (K): HA 5.220 5.220 4.544 0.676 RESID 85 (K): CA 52.028 52.028 54.209 -2.181 RESID 85 (K): CB 32.656 32.656 32.716 -0.060 RESID 85 (K): H 9.336 9.336 8.506 0.830 RESID 86 (V): N 127.719 127.719 127.881 -0.162 RESID 86 (V): HA 4.279 4.279 3.833 0.446 RESID 86 (V): CA 59.179 59.179 63.177 -3.998 RESID 86 (V): CB 29.826 29.826 32.154 -2.328 RESID 86 (V): H 9.122 9.122 8.638 0.484 RESID 87 (E): N 126.504 126.504 127.841 -1.337 RESID 87 (E): HA 4.215 4.215 4.242 -0.027 RESID 87 (E): CA 55.427 55.427 58.788 -3.361 RESID 87 (E): CB 29.038 29.038 30.675 -1.637 RESID 87 (E): H 8.960 8.960 8.814 0.146 RESID 88 (T): N 109.146 109.146 110.548 -1.402 RESID 88 (T): HA 4.560 4.560 4.464 0.096 RESID 88 (T): CA 57.802 57.802 60.721 -2.919 RESID 88 (T): CB 69.805 69.805 70.434 -0.629 RESID 88 (T): H 7.079 7.079 7.532 -0.453 RESID 89 (G): N 102.665 102.665 108.439 -5.774 RESID 89 (G): CA 42.083 42.083 44.617 -2.534 RESID 89 (G): H 7.984 7.984 8.096 -0.112 RESID 90 (S): N 118.973 118.973 115.683 3.290 RESID 90 (S): HA 4.103 4.103 4.279 -0.176 RESID 90 (S): CA 58.840 58.840 60.560 -1.720 RESID 90 (S): CB 60.079 60.079 62.778 -2.699 RESID 90 (S): H 8.854 8.854 8.694 0.160 RESID 91 (E): N 120.699 120.699 119.094 1.605 RESID 91 (E): HA 3.676 3.676 4.359 -0.683 RESID 91 (E): CA 54.571 54.571 55.992 -1.421 RESID 91 (E): CB 26.627 26.627 28.976 -2.349 RESID 91 (E): H 10.220 10.220 8.111 2.109 RESID 92 (A): N 121.411 121.411 123.438 -2.027 RESID 92 (A): HA 3.691 3.691 4.264 -0.573 RESID 92 (A): CA 50.916 50.916 53.028 -2.112 RESID 92 (A): CB 16.118 16.118 18.203 -2.085 RESID 92 (A): H 7.014 7.014 7.243 -0.229 RESID 93 (G): N 109.056 109.056 110.976 -1.920 RESID 93 (G): CA 42.601 42.601 45.234 -2.633 RESID 93 (G): H 8.706 8.706 7.723 0.983 RESID 94 (T): N 117.255 117.255 115.914 1.341 RESID 94 (T): HA 4.831 4.831 5.021 -0.190 RESID 94 (T): CA 60.491 60.491 60.991 -0.500 RESID 94 (T): CB 66.403 66.403 70.281 -3.878 RESID 94 (T): H 8.637 8.637 7.989 0.648 RESID 95 (Y): N 127.051 127.051 126.224 0.827 RESID 95 (Y): HA 4.564 4.564 5.391 -0.827 RESID 95 (Y): CA 53.889 53.889 56.508 -2.619 RESID 95 (Y): CB 39.733 39.733 41.120 -1.387 RESID 95 (Y): H 10.060 10.060 9.001 1.059 RESID 96 (K): N 119.487 119.487 123.117 -3.630 RESID 96 (K): HA 5.668 5.668 4.719 0.949 RESID 96 (K): CA 50.781 50.781 54.535 -3.754 RESID 96 (K): CB 31.840 31.840 32.266 -0.425 RESID 96 (K): H 8.960 8.960 8.435 0.525 RESID 97 (K): N 128.866 128.866 117.369 11.497 RESID 97 (K): HA 3.701 3.701 3.739 -0.038 RESID 97 (K): CA 55.022 55.022 57.440 -2.418 RESID 97 (K): CB 30.744 30.744 32.098 -1.354 RESID 97 (K): H 8.729 8.729 8.488 0.241 RESID 98 (Q): N 127.056 127.056 120.749 6.307 RESID 98 (Q): HA 4.244 4.244 4.468 -0.224 RESID 98 (Q): CA 52.689 52.689 55.174 -2.485 RESID 98 (Q): CB 28.065 28.065 29.502 -1.437 RESID 98 (Q): H 8.992 8.992 8.247 0.745 N HA C CA CB H RESID 3 (D): -2.392 -0.350 ----- -2.735 -2.331 -0.106 RESID 4 (W): -1.117 -0.331 ----- -2.011 -3.558 -0.624 RESID 5 (T): 2.721 0.193 ----- -4.020 -1.374 0.449 RESID 6 (E): 1.162 0.074 ----- -3.398 -1.664 -0.593 RESID 7 (L): 0.413 -0.031 ----- -3.287 -1.883 0.025 RESID 8 (N): -0.795 -0.452 ----- -2.579 -3.794 0.199 RESID 9 (S): -7.073 -0.405 ----- -0.742 -0.659 -0.604 RESID 10 (N): -0.761 -0.073 ----- -1.837 -2.301 0.271 RESID 11 (N): -0.589 -0.260 ----- -2.998 -3.288 0.376 RESID 12 (I): -0.643 -0.144 ----- -5.548 -2.011 -0.424 RESID 13 (I): -1.413 -0.341 ----- -3.170 -1.820 -0.688 RESID 14 (G): 1.024 ----- ----- -3.259 ----- -0.004 RESID 15 (Y): -1.065 -0.129 ----- -1.828 -4.324 0.184 RESID 16 (W): 4.726 0.245 ----- -4.017 -4.213 0.304 RESID 17 (S): -2.461 0.502 ----- -3.174 -2.195 0.409 RESID 18 (T): 1.557 ----- ----- ----- -2.502 0.618 RESID 19 (G): 0.445 ----- ----- -2.565 ----- 0.500 RESID 20 (I): -2.040 -0.418 ----- -2.623 -1.586 -0.183 RESID 21 (E): 1.475 -0.419 ----- -2.769 -1.515 0.152 RESID 22 (G): 0.414 ----- ----- -3.557 ----- -0.342 RESID 23 (T): 6.915 0.287 ----- -1.787 -4.056 0.659 RESID 24 (H): 0.230 -0.249 ----- -3.162 -4.134 0.968 RESID 25 (K): 2.591 0.408 ----- -2.864 -3.096 0.118 RESID 26 (L): 3.435 0.463 ----- -1.770 -1.366 0.511 RESID 27 (L): 2.634 0.381 ----- -2.389 -1.186 0.386 RESID 28 (S): 4.441 0.250 ----- -2.786 -2.257 0.996 RESID 29 (F): -2.028 -0.088 ----- -2.970 -3.660 -0.390 RESID 30 (D): 1.676 0.242 ----- -2.798 -2.676 0.749 RESID 31 (E): 6.673 -0.176 ----- -3.013 -3.082 1.040 RESID 32 (D): 2.951 -0.266 ----- -3.394 -3.644 0.666 RESID 33 (G): -2.997 ----- ----- -1.097 ----- -0.480 RESID 34 (T): -1.349 0.733 ----- -3.025 -2.144 -0.087 RESID 35 (G): -1.341 ----- ----- -0.452 ----- -0.407 RESID 36 (S): 0.426 -0.158 ----- -2.513 -2.027 0.269 RESID 37 (F): -0.868 0.546 ----- -3.457 -2.626 0.443 RESID 38 (G): 5.885 ----- ----- -2.355 ----- 0.669 RESID 39 (I): 0.569 -0.529 ----- -1.452 -5.309 -0.235 RESID 40 (Y): 3.154 -0.322 ----- -2.567 -2.786 -0.337 RESID 41 (S): -0.852 -0.428 ----- -3.978 -4.677 0.008 RESID 42 (N): -2.113 -0.114 ----- -3.280 -3.608 -0.209 RESID 43 (A): 3.166 -0.215 ----- -1.829 -3.182 0.497 RESID 44 (T): 1.826 -0.233 ----- -1.177 -2.285 0.312 RESID 45 (P): ----- 0.263 ----- -2.865 -3.625 ----- RESID 46 (I): 1.668 -0.243 ----- -2.391 -3.063 0.576 RESID 47 (S): -2.903 -0.228 ----- -2.650 -3.265 -0.122 RESID 48 (F): 2.276 0.274 ----- -2.483 -2.072 -0.042 RESID 49 (Q): 4.744 0.320 ----- -3.504 -2.114 0.737 RESID 50 (M): 2.432 -0.213 ----- -3.054 -4.285 0.590 RESID 51 (F): -1.476 -0.270 ----- -2.505 -3.450 ----- RESID 52 (D): -2.375 0.724 ----- -3.033 -4.778 0.219 RESID 53 (Y): -0.759 0.649 ----- -2.661 -0.889 0.613 RESID 54 (K): 0.976 -0.028 ----- -2.520 -2.542 0.489 RESID 55 (I): 1.030 -0.275 ----- -3.155 -3.644 0.301 RESID 56 (E): 3.529 -0.009 ----- -4.090 -0.075 -0.062 RESID 57 (E): 7.192 -0.626 ----- -2.268 -4.917 0.986 RESID 58 (G): -4.048 ----- ----- -2.564 ----- -0.334 RESID 59 (R): 2.453 0.022 ----- -2.432 -2.699 0.296 RESID 60 (I): -2.466 -0.289 ----- -2.226 -1.888 -0.596 RESID 61 (Y): -0.704 -0.068 ----- -3.034 -0.611 0.171 RESID 62 (I): 0.992 -0.085 ----- -3.762 -3.231 -0.309 RESID 63 (Y): -0.743 0.160 ----- -4.500 -4.228 0.605 RESID 64 (D): -3.211 -0.504 ----- -2.698 -7.485 1.317 RESID 65 (V): -5.322 -0.801 ----- 0.422 -6.150 -0.028 RESID 66 (Y): 3.925 -0.534 ----- -3.104 -0.829 0.298 RESID 67 (P): ----- -0.746 ----- -3.352 0.164 ----- RESID 68 (D): 2.333 -0.226 ----- -2.305 -2.681 -0.017 RESID 69 (E): 1.005 -0.054 ----- -2.369 -3.231 -0.317 RESID 70 (K): -0.518 0.082 ----- -2.680 -0.426 -0.735 RESID 71 (T): 3.505 -0.047 ----- -1.522 -2.606 -0.063 RESID 72 (P): ----- 0.196 ----- -1.206 -0.922 ----- RESID 73 (Y): 0.443 -0.061 ----- -2.863 -2.026 0.243 RESID 74 (Y): -4.721 0.077 ----- -3.648 -0.755 -0.288 RESID 75 (L): -5.142 -0.234 ----- -2.820 -2.158 0.399 RESID 76 (D): 2.155 0.402 ----- -3.234 -1.703 -0.946 RESID 77 (C): 0.149 0.218 ----- -2.740 -1.979 0.239 RESID 78 (K): 2.025 -0.111 ----- -2.398 -2.086 0.179 RESID 79 (I): 3.928 0.467 ----- -3.067 -0.514 0.367 RESID 80 (S): 2.429 -0.151 ----- ----- -2.618 -0.218 RESID 81 (G): 1.386 ----- ----- -1.169 ----- 0.370 RESID 82 (T): -0.556 -0.040 ----- -3.402 ----- 0.252 RESID 83 (T): 0.579 0.635 ----- -2.539 -0.488 0.209 RESID 84 (L): -0.238 0.630 ----- -3.397 0.734 -0.121 RESID 85 (K): 0.485 0.676 ----- -2.181 -0.060 0.830 RESID 86 (V): -0.162 0.446 ----- -3.998 -2.328 0.484 RESID 87 (E): -1.337 -0.027 ----- -3.361 -1.637 0.146 RESID 88 (T): -1.402 0.096 ----- -2.919 -0.629 -0.453 RESID 89 (G): -5.774 ----- ----- -2.534 ----- -0.112 RESID 90 (S): 3.290 -0.176 ----- -1.720 -2.699 0.160 RESID 91 (E): 1.605 -0.683 ----- -1.421 -2.349 2.109 RESID 92 (A): -2.027 -0.573 ----- -2.112 -2.085 -0.229 RESID 93 (G): -1.920 ----- ----- -2.633 ----- 0.983 RESID 94 (T): 1.341 -0.190 ----- -0.500 -3.878 0.648 RESID 95 (Y): 0.827 -0.827 ----- -2.619 -1.387 1.059 RESID 96 (K): -3.630 0.949 ----- -3.754 -0.425 0.525 RESID 97 (K): 11.497 -0.038 ----- -2.418 -1.354 0.241 RESID 98 (Q): 6.307 -0.224 ----- -2.485 -1.437 0.745 DATA CS_STAT_INFO N RMS: 3.079 ppm Count: 94 Average Difference: -0.562 +/- 3.044 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 86 Average Difference: 0.040 +/- 0.381 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: 2.812 ppm Count: 95 Average Difference: 2.665 +/- 0.901 ppm DATA CS_STAT_INFO CB RMS: 2.884 ppm Count: 86 Average Difference: 2.482 +/- 1.478 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 93 Average Difference: -0.196 +/- 0.509 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.968 119.968 122.073 -2.105 RESID 2 (E): HA 4.009 4.009 4.496 -0.487 RESID 2 (E): CA 53.190 53.190 55.863 -2.673 RESID 2 (E): CB 27.574 27.574 30.091 -2.517 RESID 2 (E): H 8.212 8.212 8.395 -0.183 RESID 3 (D): N 122.057 122.057 122.831 -0.774 RESID 3 (D): HA 4.509 4.509 4.706 -0.197 RESID 3 (D): CA 50.691 50.691 54.126 -3.434 RESID 3 (D): CB 38.121 38.121 40.946 -2.825 RESID 3 (D): H 8.209 8.209 8.273 -0.064 RESID 4 (W): N 121.397 121.397 123.823 -2.426 RESID 4 (W): HA 4.749 4.749 5.054 -0.305 RESID 4 (W): CA 53.792 53.792 55.861 -2.069 RESID 4 (W): CB 27.994 27.994 31.977 -3.983 RESID 4 (W): H 7.614 7.614 7.992 -0.378 RESID 5 (T): N 117.669 117.669 114.781 2.888 RESID 5 (T): HA 4.733 4.733 4.585 0.148 RESID 5 (T): CA 57.170 57.170 61.111 -3.941 RESID 5 (T): CB 68.444 68.444 70.602 -2.158 RESID 5 (T): H 9.387 9.387 9.098 0.289 RESID 6 (E): N 121.359 121.359 120.535 0.824 RESID 6 (E): HA 4.283 4.283 4.136 0.147 RESID 6 (E): CA 53.743 53.743 57.022 -3.279 RESID 6 (E): CB 28.184 28.184 30.126 -1.942 RESID 6 (E): H 8.027 8.027 8.644 -0.617 RESID 7 (L): N 126.701 126.701 127.749 -1.048 RESID 7 (L): HA 4.217 4.217 4.245 -0.028 RESID 7 (L): CA 52.720 52.720 55.621 -2.901 RESID 7 (L): CB 40.595 40.595 42.209 -1.614 RESID 7 (L): H 8.626 8.626 8.535 0.091 RESID 8 (N): N 121.528 121.528 122.750 -1.222 RESID 8 (N): HA 4.611 4.611 5.022 -0.411 RESID 8 (N): CA 49.652 49.652 52.321 -2.669 RESID 8 (N): CB 38.102 38.102 41.456 -3.354 RESID 8 (N): H 9.218 9.218 8.436 0.782 RESID 9 (S): N 109.319 109.319 118.097 -8.778 RESID 9 (S): HA 4.045 4.045 4.156 -0.111 RESID 9 (S): CA 58.381 58.381 61.420 -3.039 RESID 9 (S): CB 60.521 60.521 63.128 -2.607 RESID 9 (S): H 8.268 8.268 8.806 -0.538 RESID 10 (N): N 117.403 117.403 117.722 -0.319 RESID 10 (N): HA 4.872 4.872 4.533 0.339 RESID 10 (N): CA 52.508 52.508 55.685 -3.178 RESID 10 (N): CB 37.905 37.905 38.301 -0.397 RESID 10 (N): H 8.610 8.610 8.613 -0.003 RESID 11 (N): N 119.053 119.053 116.113 2.940 RESID 11 (N): HA 4.396 4.396 4.802 -0.406 RESID 11 (N): CA 51.832 51.832 54.090 -2.258 RESID 11 (N): CB 34.355 34.355 39.284 -4.929 RESID 11 (N): H 8.614 8.614 7.704 0.910 RESID 12 (I): N 117.943 117.943 118.524 -0.581 RESID 12 (I): HA 4.185 4.185 4.233 -0.048 RESID 12 (I): CA 55.309 55.309 60.312 -5.003 RESID 12 (I): CB 36.651 36.651 38.577 -1.925 RESID 12 (I): H 7.041 7.041 7.559 -0.518 RESID 13 (I): N 118.354 118.354 121.048 -2.694 RESID 13 (I): HA 3.800 3.800 4.314 -0.514 RESID 13 (I): CA 58.469 58.469 60.991 -2.522 RESID 13 (I): CB 34.584 34.584 35.435 -0.852 RESID 13 (I): H 6.635 6.635 7.389 -0.754 RESID 14 (G): N 114.150 114.150 113.427 0.723 RESID 14 (G): CA 41.496 41.496 44.534 -3.038 RESID 14 (G): H 8.842 8.842 8.834 0.008 RESID 15 (Y): N 119.014 119.014 119.213 -0.199 RESID 15 (Y): HA 4.961 4.961 5.036 -0.075 RESID 15 (Y): CA 54.499 54.499 56.773 -2.274 RESID 15 (Y): CB 38.075 38.075 39.807 -1.732 RESID 15 (Y): H 8.264 8.264 8.303 -0.039 RESID 16 (W): N 124.101 124.101 119.800 4.301 RESID 16 (W): HA 5.175 5.175 4.985 0.190 RESID 16 (W): CA 52.970 52.970 57.050 -4.080 RESID 16 (W): CB 28.341 28.341 32.622 -4.281 RESID 16 (W): H 9.497 9.497 8.909 0.588 RESID 17 (S): N 115.863 115.863 115.231 0.632 RESID 17 (S): HA 6.272 6.272 5.773 0.499 RESID 17 (S): CA 53.039 53.039 57.288 -4.249 RESID 17 (S): CB 63.415 63.415 66.478 -3.063 RESID 17 (S): H 9.182 9.182 8.642 0.540 RESID 18 (T): N 119.520 119.520 115.611 3.909 RESID 18 (T): CB 67.199 67.199 69.370 -2.171 RESID 18 (T): H 8.996 8.996 8.496 0.500 RESID 19 (G): N 110.006 110.006 109.069 0.937 RESID 19 (G): CA 42.615 42.615 44.528 -1.913 RESID 19 (G): H 8.206 8.206 7.750 0.456 RESID 20 (I): N 111.313 111.313 113.549 -2.236 RESID 20 (I): HA 3.519 3.519 3.753 -0.234 RESID 20 (I): CA 57.765 57.765 60.678 -2.913 RESID 20 (I): CB 37.839 37.839 39.364 -1.525 RESID 20 (I): H 7.953 7.953 8.121 -0.168 RESID 21 (E): N 119.547 119.547 120.036 -0.489 RESID 21 (E): HA 4.463 4.463 4.526 -0.063 RESID 21 (E): CA 52.227 52.227 55.529 -3.302 RESID 21 (E): CB 29.468 29.468 31.698 -2.230 RESID 21 (E): H 7.514 7.514 7.892 -0.378 RESID 22 (G): N 109.534 109.534 111.486 -1.952 RESID 22 (G): CA 43.582 43.582 46.485 -2.903 RESID 22 (G): H 8.457 8.457 8.582 -0.125 RESID 23 (T): N 124.632 124.632 119.832 4.800 RESID 23 (T): HA 5.271 5.271 5.111 0.160 RESID 23 (T): CA 60.060 60.060 61.904 -1.844 RESID 23 (T): CB 65.680 65.680 71.094 -5.414 RESID 23 (T): H 8.881 8.881 8.037 0.844 RESID 24 (H): N 122.881 122.881 122.980 -0.099 RESID 24 (H): HA 4.780 4.780 5.029 -0.249 RESID 24 (H): CA 50.970 50.970 53.785 -2.815 RESID 24 (H): CB 27.898 27.898 32.546 -4.648 RESID 24 (H): H 8.919 8.919 9.286 -0.367 RESID 25 (K): N 119.738 119.738 119.367 0.371 RESID 25 (K): HA 5.437 5.437 4.753 0.684 RESID 25 (K): CA 52.650 52.650 55.858 -3.208 RESID 25 (K): CB 33.277 33.277 35.844 -2.567 RESID 25 (K): H 8.816 8.816 8.867 -0.051 RESID 26 (L): N 126.017 126.017 123.355 2.662 RESID 26 (L): HA 5.825 5.825 5.444 0.381 RESID 26 (L): CA 51.614 51.614 53.081 -1.467 RESID 26 (L): CB 44.544 44.544 46.112 -1.568 RESID 26 (L): H 9.420 9.420 8.379 1.041 RESID 27 (L): N 128.825 128.825 123.539 5.286 RESID 27 (L): HA 5.417 5.417 5.249 0.168 RESID 27 (L): CA 50.740 50.740 53.111 -2.371 RESID 27 (L): CB 44.569 44.569 46.451 -1.882 RESID 27 (L): H 9.475 9.475 8.842 0.633 RESID 28 (S): N 117.701 117.701 114.298 3.403 RESID 28 (S): HA 5.337 5.337 5.085 0.252 RESID 28 (S): CA 53.530 53.530 56.269 -2.739 RESID 28 (S): CB 63.368 63.368 65.240 -1.872 RESID 28 (S): H 8.859 8.859 7.753 1.106 RESID 29 (F): N 117.319 117.319 121.434 -4.115 RESID 29 (F): HA 4.679 4.679 4.663 0.016 RESID 29 (F): CA 54.565 54.565 57.434 -2.869 RESID 29 (F): CB 39.104 39.104 42.648 -3.545 RESID 29 (F): H 8.401 8.401 8.280 0.121 RESID 30 (D): N 123.741 123.741 124.184 -0.443 RESID 30 (D): HA 5.217 5.217 5.040 0.177 RESID 30 (D): CA 50.408 50.408 52.827 -2.419 RESID 30 (D): CB 41.148 41.148 43.254 -2.106 RESID 30 (D): H 9.573 9.573 8.162 1.411 RESID 31 (E): N 127.123 127.123 119.246 7.877 RESID 31 (E): HA 4.127 4.127 4.283 -0.156 RESID 31 (E): CA 56.324 56.324 58.267 -1.943 RESID 31 (E): CB 27.283 27.283 29.921 -2.638 RESID 31 (E): H 9.718 9.718 8.613 1.105 RESID 32 (D): N 119.011 119.011 118.020 0.991 RESID 32 (D): HA 4.443 4.443 4.802 -0.359 RESID 32 (D): CA 50.919 50.919 53.944 -3.025 RESID 32 (D): CB 37.344 37.344 41.987 -4.643 RESID 32 (D): H 8.911 8.911 8.135 0.776 RESID 33 (G): N 106.215 106.215 109.264 -3.049 RESID 33 (G): CA 43.879 43.879 44.954 -1.075 RESID 33 (G): H 7.781 7.781 8.085 -0.304 RESID 34 (T): N 111.570 111.570 112.095 -0.525 RESID 34 (T): HA 5.474 5.474 4.552 0.922 RESID 34 (T): CA 57.389 57.389 60.825 -3.436 RESID 34 (T): CB 69.991 69.991 71.544 -1.553 RESID 34 (T): H 7.863 7.863 7.717 0.146 RESID 35 (G): N 106.781 106.781 107.070 -0.289 RESID 35 (G): CA 43.233 43.233 44.275 -1.042 RESID 35 (G): H 8.235 8.235 8.279 -0.044 RESID 36 (S): N 113.807 113.807 112.288 1.519 RESID 36 (S): HA 4.659 4.659 4.704 -0.045 RESID 36 (S): CA 54.509 54.509 57.561 -3.052 RESID 36 (S): CB 64.821 64.821 66.398 -1.577 RESID 36 (S): H 8.182 8.182 8.262 -0.080 RESID 37 (F): N 120.041 120.041 123.206 -3.165 RESID 37 (F): HA 5.885 5.885 5.209 0.676 RESID 37 (F): CA 52.308 52.308 55.890 -3.582 RESID 37 (F): CB 41.174 41.174 42.610 -1.436 RESID 37 (F): H 8.829 8.829 8.467 0.362 RESID 38 (G): N 115.263 115.263 115.978 -0.715 RESID 38 (G): CA 42.092 42.092 43.593 -1.501 RESID 38 (G): H 8.936 8.936 8.510 0.426 RESID 39 (I): N 119.791 119.791 125.545 -5.754 RESID 39 (I): HA 4.292 4.292 4.082 0.210 RESID 39 (I): CA 58.280 58.280 61.682 -3.402 RESID 39 (I): CB 36.838 36.838 38.654 -1.816 RESID 39 (I): H 7.724 7.724 8.265 -0.541 RESID 40 (Y): N 125.748 125.748 126.100 -0.352 RESID 40 (Y): HA 4.742 4.742 4.954 -0.212 RESID 40 (Y): CA 53.881 53.881 56.456 -2.575 RESID 40 (Y): CB 39.894 39.894 41.238 -1.344 RESID 40 (Y): H 8.782 8.782 8.994 -0.212 RESID 41 (S): N 114.721 114.721 120.418 -5.697 RESID 41 (S): HA 4.689 4.689 4.662 0.027 RESID 41 (S): CA 53.337 53.337 59.006 -5.669 RESID 41 (S): CB 60.205 60.205 63.077 -2.872 RESID 41 (S): H 8.708 8.708 8.956 -0.248 RESID 42 (N): N 124.063 124.063 126.839 -2.776 RESID 42 (N): HA 4.298 4.298 4.349 -0.051 RESID 42 (N): CA 54.083 54.083 56.986 -2.903 RESID 42 (N): CB 34.720 34.720 38.064 -3.344 RESID 42 (N): H 9.239 9.239 9.093 0.146 RESID 43 (A): N 125.505 125.505 122.033 3.472 RESID 43 (A): HA 4.576 4.576 4.806 -0.230 RESID 43 (A): CA 50.170 50.170 52.283 -2.113 RESID 43 (A): CB 16.678 16.678 20.855 -4.177 RESID 43 (A): H 8.468 8.468 7.942 0.526 RESID 44 (T): N 119.056 119.056 118.439 0.617 RESID 44 (T): HA 4.550 4.550 4.835 -0.285 RESID 44 (T): CA 58.028 58.028 59.834 -1.806 RESID 44 (T): CB 68.176 68.176 69.419 -1.243 RESID 44 (T): H 8.420 8.420 8.215 0.205 RESID 45 (P): HA 3.797 3.797 4.145 -0.348 RESID 45 (P): CA 60.280 60.280 62.942 -2.662 RESID 45 (P): CB 28.488 28.488 31.793 -3.304 RESID 46 (I): N 124.607 124.607 122.448 2.159 RESID 46 (I): HA 4.023 4.023 4.317 -0.294 RESID 46 (I): CA 58.609 58.609 60.845 -2.236 RESID 46 (I): CB 35.652 35.652 38.308 -2.656 RESID 46 (I): H 8.998 8.998 8.389 0.609 RESID 47 (S): N 112.826 112.826 115.529 -2.703 RESID 47 (S): HA 4.474 4.474 4.658 -0.184 RESID 47 (S): CA 54.926 54.926 57.896 -2.970 RESID 47 (S): CB 62.419 62.419 65.046 -2.627 RESID 47 (S): H 7.439 7.439 7.364 0.075 RESID 48 (F): N 123.266 123.266 120.814 2.452 RESID 48 (F): HA 5.194 5.194 4.840 0.354 RESID 48 (F): CA 55.624 55.624 58.169 -2.545 RESID 48 (F): CB 40.000 40.000 42.174 -2.174 RESID 48 (F): H 8.238 8.238 8.454 -0.216 RESID 49 (Q): N 123.564 123.564 121.529 2.035 RESID 49 (Q): HA 4.935 4.935 4.792 0.143 RESID 49 (Q): CA 51.294 51.294 55.219 -3.925 RESID 49 (Q): CB 29.688 29.688 31.918 -2.230 RESID 49 (Q): H 8.607 8.607 8.264 0.343 RESID 50 (M): N 120.626 120.626 118.752 1.874 RESID 50 (M): HA 4.637 4.637 5.276 -0.639 RESID 50 (M): CA 51.562 51.562 54.734 -3.172 RESID 50 (M): CB 33.549 33.549 37.859 -4.310 RESID 50 (M): H 9.071 9.071 8.743 0.328 RESID 51 (F): N 112.996 112.996 115.008 -2.012 RESID 51 (F): HA 4.928 4.928 4.951 -0.023 RESID 51 (F): CA 53.899 53.899 56.654 -2.755 RESID 51 (F): CB 38.018 38.018 40.613 -2.595 RESID 52 (D): N 118.727 118.727 120.157 -1.430 RESID 52 (D): HA 5.640 5.640 4.653 0.987 RESID 52 (D): CA 50.264 50.264 54.358 -4.094 RESID 52 (D): CB 38.971 38.971 43.129 -4.158 RESID 52 (D): H 8.469 8.469 7.904 0.565 RESID 53 (Y): N 115.709 115.709 116.096 -0.387 RESID 53 (Y): HA 6.351 6.351 5.649 0.702 RESID 53 (Y): CA 53.296 53.296 56.359 -3.063 RESID 53 (Y): CB 40.764 40.764 42.291 -1.527 RESID 53 (Y): H 8.725 8.725 8.271 0.455 RESID 54 (K): N 118.766 118.766 120.864 -2.098 RESID 54 (K): HA 4.445 4.445 4.776 -0.331 RESID 54 (K): CA 52.187 52.187 55.321 -3.134 RESID 54 (K): CB 34.819 34.819 35.716 -0.897 RESID 54 (K): H 8.972 8.972 8.818 0.154 RESID 55 (I): N 122.406 122.406 124.173 -1.767 RESID 55 (I): HA 4.796 4.796 4.838 -0.042 RESID 55 (I): CA 56.172 56.172 59.945 -3.773 RESID 55 (I): CB 33.404 33.404 36.539 -3.135 RESID 55 (I): H 8.832 8.832 8.638 0.194 RESID 56 (E): N 128.507 128.507 128.020 0.487 RESID 56 (E): HA 4.575 4.575 4.518 0.057 RESID 56 (E): CA 52.300 52.300 56.777 -4.477 RESID 56 (E): CB 30.432 30.432 31.489 -1.057 RESID 56 (E): H 8.787 8.787 8.522 0.265 RESID 57 (E): N 125.606 125.606 118.866 6.740 RESID 57 (E): HA 3.809 3.809 4.330 -0.521 RESID 57 (E): CA 54.254 54.254 56.891 -2.637 RESID 57 (E): CB 25.445 25.445 30.345 -4.899 RESID 57 (E): H 9.296 9.296 8.671 0.625 RESID 58 (G): N 103.913 103.913 108.339 -4.426 RESID 58 (G): CA 43.401 43.401 45.819 -2.418 RESID 58 (G): H 8.267 8.267 8.150 0.117 RESID 59 (R): N 119.125 119.125 117.602 1.523 RESID 59 (R): HA 4.787 4.787 4.560 0.227 RESID 59 (R): CA 51.812 51.812 54.286 -2.474 RESID 59 (R): CB 32.023 32.023 33.791 -1.768 RESID 59 (R): H 7.840 7.840 7.593 0.247 RESID 60 (I): N 118.464 118.464 120.777 -2.313 RESID 60 (I): HA 4.409 4.409 4.137 0.272 RESID 60 (I): CA 58.461 58.461 62.155 -3.694 RESID 60 (I): CB 36.943 36.943 38.892 -1.949 RESID 60 (I): H 8.150 8.150 8.162 -0.012 RESID 61 (Y): N 130.267 130.267 128.880 1.387 RESID 61 (Y): HA 4.399 4.399 4.508 -0.109 RESID 61 (Y): CA 53.435 53.435 56.323 -2.888 RESID 61 (Y): CB 37.443 37.443 40.037 -2.594 RESID 61 (Y): H 9.304 9.304 8.638 0.666 RESID 62 (I): N 129.152 129.152 127.395 1.757 RESID 62 (I): HA 4.035 4.035 4.165 -0.130 RESID 62 (I): CA 55.538 55.538 58.514 -2.976 RESID 62 (I): CB 33.654 33.654 38.199 -4.545 RESID 62 (I): H 8.326 8.326 8.327 -0.001 RESID 63 (Y): N 119.836 119.836 119.548 0.288 RESID 63 (Y): HA 4.563 4.563 4.510 0.053 RESID 63 (Y): CA 52.035 52.035 56.661 -4.626 RESID 63 (Y): CB 36.267 36.267 40.186 -3.919 RESID 63 (Y): H 8.397 8.397 8.299 0.098 RESID 64 (D): N 117.747 117.747 121.358 -3.611 RESID 64 (D): HA 4.270 4.270 4.675 -0.405 RESID 64 (D): CA 51.384 51.384 53.757 -2.373 RESID 64 (D): CB 35.510 35.510 43.094 -7.584 RESID 64 (D): H 8.570 8.570 7.728 0.842 RESID 65 (V): N 117.619 117.619 122.205 -4.586 RESID 65 (V): HA 4.329 4.329 5.044 -0.715 RESID 65 (V): CA 61.015 61.015 60.162 0.853 RESID 65 (V): CB 29.350 29.350 34.913 -5.563 RESID 65 (V): H 8.116 8.116 8.201 -0.085 RESID 66 (Y): N 127.317 127.317 125.109 2.208 RESID 66 (Y): HA 4.567 4.567 5.057 -0.490 RESID 66 (Y): CA 53.116 53.116 56.247 -3.131 RESID 66 (Y): CB 39.090 39.090 41.730 -2.640 RESID 66 (Y): H 8.911 8.911 8.961 -0.050 RESID 67 (P): HA 3.778 3.778 4.180 -0.402 RESID 67 (P): CA 60.736 60.736 63.445 -2.709 RESID 67 (P): CB 32.039 32.039 31.669 0.371 RESID 68 (D): N 122.446 122.446 120.346 2.100 RESID 68 (D): HA 4.595 4.595 4.788 -0.193 RESID 68 (D): CA 51.405 51.405 52.898 -1.494 RESID 68 (D): CB 37.732 37.732 41.309 -3.577 RESID 68 (D): H 8.017 8.017 7.878 0.139 RESID 69 (E): N 121.842 121.842 122.346 -0.504 RESID 69 (E): HA 4.167 4.167 4.257 -0.090 RESID 69 (E): CA 54.191 54.191 57.564 -3.373 RESID 69 (E): CB 27.200 27.200 30.268 -3.068 RESID 69 (E): H 8.109 8.109 8.550 -0.441 RESID 70 (K): N 121.975 121.975 123.941 -1.966 RESID 70 (K): HA 4.532 4.532 4.498 0.034 RESID 70 (K): CA 52.097 52.097 54.621 -2.524 RESID 70 (K): CB 33.247 33.247 34.120 -0.873 RESID 70 (K): H 7.646 7.646 8.262 -0.616 RESID 71 (T): N 120.177 120.177 117.570 2.607 RESID 71 (T): HA 4.386 4.386 4.316 0.070 RESID 71 (T): CA 58.759 58.759 60.637 -1.878 RESID 71 (T): CB 66.724 66.724 69.107 -2.383 RESID 71 (T): H 8.258 8.258 8.466 -0.208 RESID 72 (P): HA 4.389 4.389 4.025 0.364 RESID 72 (P): CA 61.688 61.688 62.869 -1.181 RESID 72 (P): CB 31.440 31.440 32.059 -0.618 RESID 73 (Y): N 118.747 118.747 117.679 1.068 RESID 73 (Y): HA 4.857 4.857 4.648 0.209 RESID 73 (Y): CA 52.643 52.643 55.778 -3.135 RESID 73 (Y): CB 37.470 37.470 39.503 -2.033 RESID 73 (Y): H 7.988 7.988 7.388 0.600 RESID 74 (Y): N 114.692 114.692 120.255 -5.563 RESID 74 (Y): HA 5.548 5.548 5.353 0.195 RESID 74 (Y): CA 53.855 53.855 58.629 -4.774 RESID 74 (Y): CB 39.316 39.316 40.134 -0.818 RESID 74 (Y): H 8.370 8.370 8.527 -0.157 RESID 75 (L): N 120.717 120.717 122.907 -2.190 RESID 75 (L): HA 4.456 4.456 4.666 -0.210 RESID 75 (L): CA 50.648 50.648 53.825 -3.177 RESID 75 (L): CB 41.979 41.979 45.264 -3.285 RESID 75 (L): H 9.467 9.467 9.118 0.349 RESID 76 (D): N 123.675 123.675 126.041 -2.366 RESID 76 (D): HA 5.041 5.041 4.711 0.330 RESID 76 (D): CA 51.324 51.324 55.417 -4.093 RESID 76 (D): CB 39.376 39.376 41.181 -1.805 RESID 76 (D): H 7.825 7.825 8.739 -0.914 RESID 77 (C): N 118.147 118.147 120.926 -2.779 RESID 77 (C): HA 5.514 5.514 4.706 0.808 RESID 77 (C): CA 53.205 53.205 56.028 -2.823 RESID 77 (C): CB 30.347 30.347 31.539 -1.192 RESID 77 (C): H 8.504 8.504 8.387 0.117 RESID 78 (K): N 119.791 119.791 119.182 0.609 RESID 78 (K): HA 4.398 4.398 4.470 -0.072 RESID 78 (K): CA 52.033 52.033 53.279 -1.246 RESID 78 (K): CB 33.618 33.618 34.279 -0.661 RESID 78 (K): H 8.483 8.483 8.497 -0.014 RESID 79 (I): N 122.179 122.179 119.816 2.363 RESID 79 (I): HA 5.410 5.410 4.990 0.420 RESID 79 (I): CA 56.581 56.581 60.342 -3.761 RESID 79 (I): CB 41.302 41.302 42.128 -0.826 RESID 79 (I): H 8.923 8.923 8.573 0.350 RESID 80 (S): N 122.640 122.640 120.923 1.717 RESID 80 (S): HA 4.760 4.760 4.887 -0.127 RESID 80 (S): CB 62.504 62.504 65.229 -2.725 RESID 80 (S): H 9.150 9.150 9.081 0.069 RESID 81 (G): N 111.781 111.781 110.702 1.079 RESID 81 (G): CA 44.910 44.910 46.279 -1.369 RESID 81 (G): H 8.832 8.832 8.177 0.655 RESID 82 (T): N 110.902 110.902 112.153 -1.251 RESID 82 (T): HA 4.541 4.541 4.555 -0.014 RESID 82 (T): CA 58.833 58.833 62.179 -3.346 RESID 82 (T): H 8.284 8.284 8.053 0.231 RESID 83 (T): N 119.808 119.808 120.176 -0.368 RESID 83 (T): HA 5.576 5.576 5.040 0.536 RESID 83 (T): CA 59.711 59.711 62.480 -2.769 RESID 83 (T): CB 68.486 68.486 68.829 -0.343 RESID 83 (T): H 8.178 8.178 7.963 0.215 RESID 84 (L): N 128.946 128.946 130.251 -1.305 RESID 84 (L): HA 4.787 4.787 4.609 0.178 RESID 84 (L): CA 50.979 50.979 54.202 -3.223 RESID 84 (L): CB 43.114 43.114 43.248 -0.134 RESID 84 (L): H 9.103 9.103 9.202 -0.099 RESID 85 (K): N 129.439 129.439 126.063 3.376 RESID 85 (K): HA 5.220 5.220 5.174 0.046 RESID 85 (K): CA 52.028 52.028 54.477 -2.449 RESID 85 (K): CB 32.656 32.656 36.322 -3.666 RESID 85 (K): H 9.336 9.336 8.798 0.538 RESID 86 (V): N 127.719 127.719 125.350 2.369 RESID 86 (V): HA 4.279 4.279 4.271 0.008 RESID 86 (V): CA 59.179 59.179 61.271 -2.092 RESID 86 (V): CB 29.826 29.826 34.109 -4.284 RESID 86 (V): H 9.122 9.122 8.950 0.172 RESID 87 (E): N 126.504 126.504 126.917 -0.413 RESID 87 (E): HA 4.215 4.215 4.389 -0.174 RESID 87 (E): CA 55.427 55.427 57.493 -2.066 RESID 87 (E): CB 29.038 29.038 31.159 -2.121 RESID 87 (E): H 8.960 8.960 9.081 -0.121 RESID 88 (T): N 109.146 109.146 111.181 -2.035 RESID 88 (T): HA 4.560 4.560 4.444 0.116 RESID 88 (T): CA 57.802 57.802 60.980 -3.178 RESID 88 (T): CB 69.805 69.805 70.249 -0.444 RESID 88 (T): H 7.079 7.079 7.508 -0.429 RESID 89 (G): N 102.665 102.665 109.259 -6.594 RESID 89 (G): CA 42.083 42.083 44.512 -2.429 RESID 89 (G): H 7.984 7.984 8.000 -0.016 RESID 90 (S): N 118.973 118.973 115.721 3.252 RESID 90 (S): HA 4.103 4.103 4.185 -0.082 RESID 90 (S): CA 58.840 58.840 60.258 -1.418 RESID 90 (S): CB 60.079 60.079 63.167 -3.088 RESID 90 (S): H 8.854 8.854 8.501 0.353 RESID 91 (E): N 120.699 120.699 118.751 1.948 RESID 91 (E): HA 3.676 3.676 4.440 -0.764 RESID 91 (E): CA 54.571 54.571 55.728 -1.157 RESID 91 (E): CB 26.627 26.627 29.225 -2.598 RESID 91 (E): H 10.220 10.220 8.250 1.970 RESID 92 (A): N 121.411 121.411 123.473 -2.062 RESID 92 (A): HA 3.691 3.691 4.038 -0.347 RESID 92 (A): CA 50.916 50.916 53.715 -2.799 RESID 92 (A): CB 16.118 16.118 17.533 -1.415 RESID 92 (A): H 7.014 7.014 7.437 -0.423 RESID 93 (G): N 109.056 109.056 111.378 -2.322 RESID 93 (G): CA 42.601 42.601 45.651 -3.050 RESID 93 (G): H 8.706 8.706 7.756 0.950 RESID 94 (T): N 117.255 117.255 113.160 4.095 RESID 94 (T): HA 4.831 4.831 5.135 -0.304 RESID 94 (T): CA 60.491 60.491 60.891 -0.400 RESID 94 (T): CB 66.403 66.403 70.061 -3.658 RESID 94 (T): H 8.637 8.637 8.038 0.599 RESID 95 (Y): N 127.051 127.051 124.536 2.515 RESID 95 (Y): HA 4.564 4.564 5.370 -0.806 RESID 95 (Y): CA 53.889 53.889 56.444 -2.555 RESID 95 (Y): CB 39.733 39.733 41.903 -2.170 RESID 95 (Y): H 10.060 10.060 9.154 0.906 RESID 96 (K): N 119.487 119.487 120.267 -0.780 RESID 96 (K): HA 5.668 5.668 5.056 0.612 RESID 96 (K): CA 50.781 50.781 54.019 -3.238 RESID 96 (K): CB 31.840 31.840 33.526 -1.686 RESID 96 (K): H 8.960 8.960 8.440 0.520 RESID 97 (K): N 128.866 128.866 118.006 10.860 RESID 97 (K): HA 3.701 3.701 3.651 0.050 RESID 97 (K): CA 55.022 55.022 57.266 -2.244 RESID 97 (K): CB 30.744 30.744 31.768 -1.024 RESID 97 (K): H 8.729 8.729 8.476 0.253 RESID 98 (Q): N 127.056 127.056 121.239 5.817 RESID 98 (Q): HA 4.244 4.244 4.469 -0.225 RESID 98 (Q): CA 52.689 52.689 54.391 -1.702 RESID 98 (Q): CB 28.065 28.065 29.935 -1.870 RESID 98 (Q): H 8.992 8.992 8.264 0.728 N HA C CA CB H RESID 3 (D): -0.774 -0.197 ----- -3.434 -2.825 -0.064 RESID 4 (W): -2.426 -0.305 ----- -2.069 -3.983 -0.378 RESID 5 (T): 2.888 0.148 ----- -3.941 -2.158 0.289 RESID 6 (E): 0.824 0.147 ----- -3.279 -1.942 -0.617 RESID 7 (L): -1.048 -0.028 ----- -2.901 -1.614 0.091 RESID 8 (N): -1.222 -0.411 ----- -2.669 -3.354 0.782 RESID 9 (S): -8.778 -0.111 ----- -3.039 -2.607 -0.538 RESID 10 (N): -0.319 0.339 ----- -3.178 -0.397 -0.003 RESID 11 (N): 2.940 -0.406 ----- -2.258 -4.929 0.910 RESID 12 (I): -0.581 -0.048 ----- -5.003 -1.925 -0.518 RESID 13 (I): -2.694 -0.514 ----- -2.522 -0.852 -0.754 RESID 14 (G): 0.723 ----- ----- -3.038 ----- 0.008 RESID 15 (Y): -0.199 -0.075 ----- -2.274 -1.732 -0.039 RESID 16 (W): 4.301 0.190 ----- -4.080 -4.281 0.588 RESID 17 (S): 0.632 0.499 ----- -4.249 -3.063 0.540 RESID 18 (T): 3.909 ----- ----- ----- -2.171 0.500 RESID 19 (G): 0.937 ----- ----- -1.913 ----- 0.456 RESID 20 (I): -2.236 -0.234 ----- -2.913 -1.525 -0.168 RESID 21 (E): -0.489 -0.063 ----- -3.302 -2.230 -0.378 RESID 22 (G): -1.952 ----- ----- -2.903 ----- -0.125 RESID 23 (T): 4.800 0.160 ----- -1.844 -5.414 0.844 RESID 24 (H): -0.099 -0.249 ----- -2.815 -4.648 -0.367 RESID 25 (K): 0.371 0.684 ----- -3.208 -2.567 -0.051 RESID 26 (L): 2.662 0.381 ----- -1.467 -1.568 1.041 RESID 27 (L): 5.286 0.168 ----- -2.371 -1.882 0.633 RESID 28 (S): 3.403 0.252 ----- -2.739 -1.872 1.106 RESID 29 (F): -4.115 0.016 ----- -2.869 -3.545 0.121 RESID 30 (D): -0.443 0.177 ----- -2.419 -2.106 1.411 RESID 31 (E): 7.877 -0.156 ----- -1.943 -2.638 1.105 RESID 32 (D): 0.991 -0.359 ----- -3.025 -4.643 0.776 RESID 33 (G): -3.049 ----- ----- -1.075 ----- -0.304 RESID 34 (T): -0.525 0.922 ----- -3.436 -1.553 0.146 RESID 35 (G): -0.289 ----- ----- -1.042 ----- -0.044 RESID 36 (S): 1.519 -0.045 ----- -3.052 -1.577 -0.080 RESID 37 (F): -3.165 0.676 ----- -3.582 -1.436 0.362 RESID 38 (G): -0.715 ----- ----- -1.501 ----- 0.426 RESID 39 (I): -5.754 0.210 ----- -3.402 -1.816 -0.541 RESID 40 (Y): -0.352 -0.212 ----- -2.575 -1.344 -0.212 RESID 41 (S): -5.697 0.027 ----- -5.669 -2.872 -0.248 RESID 42 (N): -2.776 -0.051 ----- -2.903 -3.344 0.146 RESID 43 (A): 3.472 -0.230 ----- -2.113 -4.177 0.526 RESID 44 (T): 0.617 -0.285 ----- -1.806 -1.243 0.205 RESID 45 (P): ----- -0.348 ----- -2.662 -3.304 ----- RESID 46 (I): 2.159 -0.294 ----- -2.236 -2.656 0.609 RESID 47 (S): -2.703 -0.184 ----- -2.970 -2.627 0.075 RESID 48 (F): 2.452 0.354 ----- -2.545 -2.174 -0.216 RESID 49 (Q): 2.035 0.143 ----- -3.925 -2.230 0.343 RESID 50 (M): 1.874 -0.639 ----- -3.172 -4.310 0.328 RESID 51 (F): -2.012 -0.023 ----- -2.755 -2.595 ----- RESID 52 (D): -1.430 0.987 ----- -4.094 -4.158 0.565 RESID 53 (Y): -0.387 0.702 ----- -3.063 -1.527 0.455 RESID 54 (K): -2.098 -0.331 ----- -3.134 -0.897 0.154 RESID 55 (I): -1.767 -0.042 ----- -3.773 -3.135 0.194 RESID 56 (E): 0.487 0.057 ----- -4.477 -1.057 0.265 RESID 57 (E): 6.740 -0.521 ----- -2.637 -4.899 0.625 RESID 58 (G): -4.426 ----- ----- -2.418 ----- 0.117 RESID 59 (R): 1.523 0.227 ----- -2.474 -1.768 0.247 RESID 60 (I): -2.313 0.272 ----- -3.694 -1.949 -0.012 RESID 61 (Y): 1.387 -0.109 ----- -2.888 -2.594 0.666 RESID 62 (I): 1.757 -0.130 ----- -2.976 -4.545 -0.001 RESID 63 (Y): 0.288 0.053 ----- -4.626 -3.919 0.098 RESID 64 (D): -3.611 -0.405 ----- -2.373 -7.584 0.842 RESID 65 (V): -4.586 -0.715 ----- 0.853 -5.563 -0.085 RESID 66 (Y): 2.208 -0.490 ----- -3.131 -2.640 -0.050 RESID 67 (P): ----- -0.402 ----- -2.709 0.371 ----- RESID 68 (D): 2.100 -0.193 ----- -1.494 -3.577 0.139 RESID 69 (E): -0.504 -0.090 ----- -3.373 -3.068 -0.441 RESID 70 (K): -1.966 0.034 ----- -2.524 -0.873 -0.616 RESID 71 (T): 2.607 0.070 ----- -1.878 -2.383 -0.208 RESID 72 (P): ----- 0.364 ----- -1.181 -0.618 ----- RESID 73 (Y): 1.068 0.209 ----- -3.135 -2.033 0.600 RESID 74 (Y): -5.563 0.195 ----- -4.774 -0.818 -0.157 RESID 75 (L): -2.190 -0.210 ----- -3.177 -3.285 0.349 RESID 76 (D): -2.366 0.330 ----- -4.093 -1.805 -0.914 RESID 77 (C): -2.779 0.808 ----- -2.823 -1.192 0.117 RESID 78 (K): 0.609 -0.072 ----- -1.246 -0.661 -0.014 RESID 79 (I): 2.363 0.420 ----- -3.761 -0.826 0.350 RESID 80 (S): 1.717 -0.127 ----- ----- -2.725 0.069 RESID 81 (G): 1.079 ----- ----- -1.369 ----- 0.655 RESID 82 (T): -1.251 -0.014 ----- -3.346 ----- 0.231 RESID 83 (T): -0.368 0.536 ----- -2.769 -0.343 0.215 RESID 84 (L): -1.305 0.178 ----- -3.223 -0.134 -0.099 RESID 85 (K): 3.376 0.046 ----- -2.449 -3.666 0.538 RESID 86 (V): 2.369 0.008 ----- -2.092 -4.284 0.172 RESID 87 (E): -0.413 -0.174 ----- -2.066 -2.121 -0.121 RESID 88 (T): -2.035 0.116 ----- -3.178 -0.444 -0.429 RESID 89 (G): -6.594 ----- ----- -2.429 ----- -0.016 RESID 90 (S): 3.252 -0.082 ----- -1.418 -3.088 0.353 RESID 91 (E): 1.948 -0.764 ----- -1.157 -2.598 1.970 RESID 92 (A): -2.062 -0.347 ----- -2.799 -1.415 -0.423 RESID 93 (G): -2.322 ----- ----- -3.050 ----- 0.950 RESID 94 (T): 4.095 -0.304 ----- -0.400 -3.658 0.599 RESID 95 (Y): 2.515 -0.806 ----- -2.555 -2.170 0.906 RESID 96 (K): -0.780 0.612 ----- -3.238 -1.686 0.520 RESID 97 (K): 10.860 0.050 ----- -2.244 -1.024 0.253 RESID 98 (Q): 5.817 -0.225 ----- -1.702 -1.870 0.728 DATA CS_STAT_INFO N RMS: 3.126 ppm Count: 94 Average Difference: -0.077 +/- 3.142 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 86 Average Difference: 0.009 +/- 0.366 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: 2.922 ppm Count: 95 Average Difference: 2.751 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 2.838 ppm Count: 86 Average Difference: 2.471 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 93 Average Difference: -0.203 +/- 0.494 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.968 119.968 124.250 -4.282 RESID 2 (E): HA 4.009 4.009 4.486 -0.477 RESID 2 (E): CA 53.190 53.190 56.772 -3.582 RESID 2 (E): CB 27.574 27.574 28.674 -1.100 RESID 2 (E): H 8.212 8.212 8.352 -0.140 RESID 3 (D): N 122.057 122.057 122.726 -0.669 RESID 3 (D): HA 4.509 4.509 5.016 -0.507 RESID 3 (D): CA 50.691 50.691 54.103 -3.412 RESID 3 (D): CB 38.121 38.121 41.745 -3.624 RESID 3 (D): H 8.209 8.209 8.102 0.107 RESID 4 (W): N 121.397 121.397 124.076 -2.679 RESID 4 (W): HA 4.749 4.749 5.032 -0.283 RESID 4 (W): CA 53.792 53.792 56.413 -2.620 RESID 4 (W): CB 27.994 27.994 31.817 -3.823 RESID 4 (W): H 7.614 7.614 8.344 -0.730 RESID 5 (T): N 117.669 117.669 116.013 1.656 RESID 5 (T): HA 4.733 4.733 4.481 0.252 RESID 5 (T): CA 57.170 57.170 61.532 -4.362 RESID 5 (T): CB 68.444 68.444 69.705 -1.261 RESID 5 (T): H 9.387 9.387 8.637 0.750 RESID 6 (E): N 121.359 121.359 119.912 1.447 RESID 6 (E): HA 4.283 4.283 4.178 0.105 RESID 6 (E): CA 53.743 53.743 57.357 -3.614 RESID 6 (E): CB 28.184 28.184 30.242 -2.058 RESID 6 (E): H 8.027 8.027 8.583 -0.556 RESID 7 (L): N 126.701 126.701 125.743 0.958 RESID 7 (L): HA 4.217 4.217 4.346 -0.129 RESID 7 (L): CA 52.720 52.720 55.197 -2.477 RESID 7 (L): CB 40.595 40.595 42.482 -1.887 RESID 7 (L): H 8.626 8.626 8.474 0.152 RESID 8 (N): N 121.528 121.528 124.176 -2.648 RESID 8 (N): HA 4.611 4.611 5.150 -0.539 RESID 8 (N): CA 49.652 49.652 52.181 -2.529 RESID 8 (N): CB 38.102 38.102 42.204 -4.102 RESID 8 (N): H 9.218 9.218 9.172 0.046 RESID 9 (S): N 109.319 109.319 115.354 -6.035 RESID 9 (S): HA 4.045 4.045 4.303 -0.258 RESID 9 (S): CA 58.381 58.381 61.079 -2.698 RESID 9 (S): CB 60.521 60.521 63.299 -2.778 RESID 9 (S): H 8.268 8.268 8.932 -0.664 RESID 10 (N): N 117.403 117.403 115.634 1.769 RESID 10 (N): HA 4.872 4.872 4.772 0.100 RESID 10 (N): CA 52.508 52.508 54.547 -2.039 RESID 10 (N): CB 37.905 37.905 39.231 -1.326 RESID 10 (N): H 8.610 8.610 8.331 0.279 RESID 11 (N): N 119.053 119.053 116.955 2.098 RESID 11 (N): HA 4.396 4.396 4.731 -0.335 RESID 11 (N): CA 51.832 51.832 54.456 -2.624 RESID 11 (N): CB 34.355 34.355 38.111 -3.756 RESID 11 (N): H 8.614 8.614 7.837 0.777 RESID 12 (I): N 117.943 117.943 121.777 -3.834 RESID 12 (I): HA 4.185 4.185 4.206 -0.021 RESID 12 (I): CA 55.309 55.309 61.918 -6.609 RESID 12 (I): CB 36.651 36.651 38.133 -1.482 RESID 12 (I): H 7.041 7.041 7.364 -0.323 RESID 13 (I): N 118.354 118.354 119.473 -1.119 RESID 13 (I): HA 3.800 3.800 4.399 -0.599 RESID 13 (I): CA 58.469 58.469 61.376 -2.907 RESID 13 (I): CB 34.584 34.584 35.218 -0.634 RESID 13 (I): H 6.635 6.635 7.803 -1.168 RESID 14 (G): N 114.150 114.150 114.933 -0.783 RESID 14 (G): CA 41.496 41.496 44.783 -3.287 RESID 14 (G): H 8.842 8.842 8.606 0.236 RESID 15 (Y): N 119.014 119.014 119.167 -0.153 RESID 15 (Y): HA 4.961 4.961 5.046 -0.085 RESID 15 (Y): CA 54.499 54.499 57.852 -3.353 RESID 15 (Y): CB 38.075 38.075 40.343 -2.268 RESID 15 (Y): H 8.264 8.264 8.538 -0.274 RESID 16 (W): N 124.101 124.101 119.553 4.548 RESID 16 (W): HA 5.175 5.175 5.478 -0.303 RESID 16 (W): CA 52.970 52.970 56.780 -3.810 RESID 16 (W): CB 28.341 28.341 33.830 -5.489 RESID 16 (W): H 9.497 9.497 9.012 0.485 RESID 17 (S): N 115.863 115.863 115.729 0.134 RESID 17 (S): HA 6.272 6.272 5.660 0.612 RESID 17 (S): CA 53.039 53.039 56.221 -3.182 RESID 17 (S): CB 63.415 63.415 65.547 -2.132 RESID 17 (S): H 9.182 9.182 9.353 -0.171 RESID 18 (T): N 119.520 119.520 117.097 2.423 RESID 18 (T): CB 67.199 67.199 69.271 -2.072 RESID 18 (T): H 8.996 8.996 8.644 0.352 RESID 19 (G): N 110.006 110.006 109.505 0.501 RESID 19 (G): CA 42.615 42.615 45.276 -2.661 RESID 19 (G): H 8.206 8.206 7.571 0.635 RESID 20 (I): N 111.313 111.313 113.234 -1.921 RESID 20 (I): HA 3.519 3.519 4.197 -0.678 RESID 20 (I): CA 57.765 57.765 60.339 -2.574 RESID 20 (I): CB 37.839 37.839 38.501 -0.662 RESID 20 (I): H 7.953 7.953 8.260 -0.307 RESID 21 (E): N 119.547 119.547 119.536 0.011 RESID 21 (E): HA 4.463 4.463 4.830 -0.367 RESID 21 (E): CA 52.227 52.227 54.657 -2.430 RESID 21 (E): CB 29.468 29.468 31.237 -1.769 RESID 21 (E): H 7.514 7.514 7.519 -0.005 RESID 22 (G): N 109.534 109.534 108.787 0.747 RESID 22 (G): CA 43.582 43.582 47.195 -3.613 RESID 22 (G): H 8.457 8.457 8.753 -0.296 RESID 23 (T): N 124.632 124.632 118.658 5.974 RESID 23 (T): HA 5.271 5.271 5.216 0.055 RESID 23 (T): CA 60.060 60.060 61.786 -1.726 RESID 23 (T): CB 65.680 65.680 71.772 -6.093 RESID 23 (T): H 8.881 8.881 8.043 0.838 RESID 24 (H): N 122.881 122.881 122.276 0.605 RESID 24 (H): HA 4.780 4.780 5.169 -0.389 RESID 24 (H): CA 50.970 50.970 54.513 -3.543 RESID 24 (H): CB 27.898 27.898 32.212 -4.314 RESID 24 (H): H 8.919 8.919 9.270 -0.351 RESID 25 (K): N 119.738 119.738 118.471 1.267 RESID 25 (K): HA 5.437 5.437 5.274 0.163 RESID 25 (K): CA 52.650 52.650 55.664 -3.014 RESID 25 (K): CB 33.277 33.277 36.431 -3.154 RESID 25 (K): H 8.816 8.816 8.848 -0.032 RESID 26 (L): N 126.017 126.017 121.256 4.761 RESID 26 (L): HA 5.825 5.825 5.420 0.405 RESID 26 (L): CA 51.614 51.614 53.871 -2.257 RESID 26 (L): CB 44.544 44.544 46.017 -1.472 RESID 26 (L): H 9.420 9.420 8.940 0.480 RESID 27 (L): N 128.825 128.825 124.815 4.010 RESID 27 (L): HA 5.417 5.417 5.352 0.065 RESID 27 (L): CA 50.740 50.740 53.214 -2.474 RESID 27 (L): CB 44.569 44.569 46.369 -1.800 RESID 27 (L): H 9.475 9.475 9.034 0.441 RESID 28 (S): N 117.701 117.701 113.914 3.787 RESID 28 (S): HA 5.337 5.337 4.979 0.358 RESID 28 (S): CA 53.530 53.530 56.001 -2.471 RESID 28 (S): CB 63.368 63.368 65.276 -1.908 RESID 28 (S): H 8.859 8.859 7.888 0.971 RESID 29 (F): N 117.319 117.319 120.826 -3.507 RESID 29 (F): HA 4.679 4.679 4.799 -0.120 RESID 29 (F): CA 54.565 54.565 57.356 -2.791 RESID 29 (F): CB 39.104 39.104 43.263 -4.159 RESID 29 (F): H 8.401 8.401 8.276 0.125 RESID 30 (D): N 123.741 123.741 123.345 0.396 RESID 30 (D): HA 5.217 5.217 5.147 0.070 RESID 30 (D): CA 50.408 50.408 53.342 -2.934 RESID 30 (D): CB 41.148 41.148 43.989 -2.841 RESID 30 (D): H 9.573 9.573 8.911 0.662 RESID 31 (E): N 127.123 127.123 122.515 4.608 RESID 31 (E): HA 4.127 4.127 4.161 -0.034 RESID 31 (E): CA 56.324 56.324 59.246 -2.922 RESID 31 (E): CB 27.283 27.283 30.335 -3.053 RESID 31 (E): H 9.718 9.718 8.915 0.803 RESID 32 (D): N 119.011 119.011 116.173 2.838 RESID 32 (D): HA 4.443 4.443 4.771 -0.328 RESID 32 (D): CA 50.919 50.919 53.698 -2.779 RESID 32 (D): CB 37.344 37.344 40.990 -3.646 RESID 32 (D): H 8.911 8.911 8.276 0.635 RESID 33 (G): N 106.215 106.215 108.969 -2.754 RESID 33 (G): CA 43.879 43.879 44.787 -0.908 RESID 33 (G): H 7.781 7.781 7.638 0.143 RESID 34 (T): N 111.570 111.570 112.625 -1.055 RESID 34 (T): HA 5.474 5.474 4.546 0.928 RESID 34 (T): CA 57.389 57.389 60.563 -3.174 RESID 34 (T): CB 69.991 69.991 71.337 -1.346 RESID 34 (T): H 7.863 7.863 7.721 0.141 RESID 35 (G): N 106.781 106.781 106.540 0.241 RESID 35 (G): CA 43.233 43.233 43.129 0.104 RESID 35 (G): H 8.235 8.235 8.467 -0.232 RESID 36 (S): N 113.807 113.807 113.276 0.531 RESID 36 (S): HA 4.659 4.659 5.118 -0.459 RESID 36 (S): CA 54.509 54.509 56.825 -2.316 RESID 36 (S): CB 64.821 64.821 67.010 -2.189 RESID 36 (S): H 8.182 8.182 8.030 0.152 RESID 37 (F): N 120.041 120.041 123.471 -3.430 RESID 37 (F): HA 5.885 5.885 5.266 0.619 RESID 37 (F): CA 52.308 52.308 56.181 -3.873 RESID 37 (F): CB 41.174 41.174 42.962 -1.788 RESID 37 (F): H 8.829 8.829 8.492 0.337 RESID 38 (G): N 115.263 115.263 113.376 1.887 RESID 38 (G): CA 42.092 42.092 43.106 -1.014 RESID 38 (G): H 8.936 8.936 9.235 -0.299 RESID 39 (I): N 119.791 119.791 119.405 0.386 RESID 39 (I): HA 4.292 4.292 4.738 -0.446 RESID 39 (I): CA 58.280 58.280 60.170 -1.890 RESID 39 (I): CB 36.838 36.838 41.856 -5.018 RESID 39 (I): H 7.724 7.724 7.671 0.053 RESID 40 (Y): N 125.748 125.748 124.058 1.690 RESID 40 (Y): HA 4.742 4.742 5.134 -0.392 RESID 40 (Y): CA 53.881 53.881 56.367 -2.486 RESID 40 (Y): CB 39.894 39.894 41.597 -1.703 RESID 40 (Y): H 8.782 8.782 9.203 -0.421 RESID 41 (S): N 114.721 114.721 121.017 -6.296 RESID 41 (S): HA 4.689 4.689 4.586 0.103 RESID 41 (S): CA 53.337 53.337 59.128 -5.791 RESID 41 (S): CB 60.205 60.205 63.803 -3.598 RESID 41 (S): H 8.708 8.708 8.467 0.240 RESID 42 (N): N 124.063 124.063 125.016 -0.953 RESID 42 (N): HA 4.298 4.298 4.355 -0.057 RESID 42 (N): CA 54.083 54.083 57.217 -3.134 RESID 42 (N): CB 34.720 34.720 38.425 -3.704 RESID 42 (N): H 9.239 9.239 9.194 0.045 RESID 43 (A): N 125.505 125.505 121.953 3.552 RESID 43 (A): HA 4.576 4.576 4.755 -0.179 RESID 43 (A): CA 50.170 50.170 52.209 -2.038 RESID 43 (A): CB 16.678 16.678 19.540 -2.862 RESID 43 (A): H 8.468 8.468 7.948 0.520 RESID 44 (T): N 119.056 119.056 116.896 2.160 RESID 44 (T): HA 4.550 4.550 4.722 -0.172 RESID 44 (T): CA 58.028 58.028 59.544 -1.516 RESID 44 (T): CB 68.176 68.176 70.965 -2.788 RESID 44 (T): H 8.420 8.420 8.362 0.058 RESID 45 (P): HA 3.797 3.797 3.524 0.273 RESID 45 (P): CA 60.280 60.280 63.029 -2.749 RESID 45 (P): CB 28.488 28.488 32.082 -3.594 RESID 46 (I): N 124.607 124.607 121.398 3.209 RESID 46 (I): HA 4.023 4.023 4.234 -0.211 RESID 46 (I): CA 58.609 58.609 61.217 -2.608 RESID 46 (I): CB 35.652 35.652 39.404 -3.752 RESID 46 (I): H 8.998 8.998 8.640 0.358 RESID 47 (S): N 112.826 112.826 115.360 -2.534 RESID 47 (S): HA 4.474 4.474 4.684 -0.210 RESID 47 (S): CA 54.926 54.926 57.933 -3.007 RESID 47 (S): CB 62.419 62.419 66.276 -3.857 RESID 47 (S): H 7.439 7.439 7.499 -0.060 RESID 48 (F): N 123.266 123.266 121.064 2.202 RESID 48 (F): HA 5.194 5.194 4.735 0.459 RESID 48 (F): CA 55.624 55.624 57.860 -2.236 RESID 48 (F): CB 40.000 40.000 42.534 -2.534 RESID 48 (F): H 8.238 8.238 8.521 -0.283 RESID 49 (Q): N 123.564 123.564 119.948 3.616 RESID 49 (Q): HA 4.935 4.935 4.693 0.242 RESID 49 (Q): CA 51.294 51.294 54.876 -3.582 RESID 49 (Q): CB 29.688 29.688 32.110 -2.422 RESID 49 (Q): H 8.607 8.607 7.952 0.655 RESID 50 (M): N 120.626 120.626 118.822 1.804 RESID 50 (M): HA 4.637 4.637 5.429 -0.792 RESID 50 (M): CA 51.562 51.562 54.830 -3.268 RESID 50 (M): CB 33.549 33.549 37.972 -4.423 RESID 50 (M): H 9.071 9.071 8.505 0.566 RESID 51 (F): N 112.996 112.996 116.569 -3.573 RESID 51 (F): HA 4.928 4.928 5.202 -0.274 RESID 51 (F): CA 53.899 53.899 56.195 -2.296 RESID 51 (F): CB 38.018 38.018 40.977 -2.959 RESID 52 (D): N 118.727 118.727 121.393 -2.666 RESID 52 (D): HA 5.640 5.640 4.861 0.779 RESID 52 (D): CA 50.264 50.264 55.128 -4.864 RESID 52 (D): CB 38.971 38.971 42.894 -3.923 RESID 52 (D): H 8.469 8.469 8.281 0.188 RESID 53 (Y): N 115.709 115.709 116.281 -0.572 RESID 53 (Y): HA 6.351 6.351 5.678 0.673 RESID 53 (Y): CA 53.296 53.296 56.187 -2.891 RESID 53 (Y): CB 40.764 40.764 42.036 -1.272 RESID 53 (Y): H 8.725 8.725 8.263 0.462 RESID 54 (K): N 118.766 118.766 118.732 0.034 RESID 54 (K): HA 4.445 4.445 4.615 -0.170 RESID 54 (K): CA 52.187 52.187 53.663 -1.476 RESID 54 (K): CB 34.819 34.819 37.400 -2.581 RESID 54 (K): H 8.972 8.972 8.858 0.114 RESID 55 (I): N 122.406 122.406 122.644 -0.238 RESID 55 (I): HA 4.796 4.796 5.112 -0.316 RESID 55 (I): CA 56.172 56.172 59.460 -3.288 RESID 55 (I): CB 33.404 33.404 36.225 -2.821 RESID 55 (I): H 8.832 8.832 9.032 -0.200 RESID 56 (E): N 128.507 128.507 125.424 3.083 RESID 56 (E): HA 4.575 4.575 4.449 0.126 RESID 56 (E): CA 52.300 52.300 56.130 -3.830 RESID 56 (E): CB 30.432 30.432 30.798 -0.366 RESID 56 (E): H 8.787 8.787 8.848 -0.061 RESID 57 (E): N 125.606 125.606 118.430 7.176 RESID 57 (E): HA 3.809 3.809 4.376 -0.567 RESID 57 (E): CA 54.254 54.254 56.524 -2.270 RESID 57 (E): CB 25.445 25.445 30.259 -4.814 RESID 57 (E): H 9.296 9.296 8.289 1.007 RESID 58 (G): N 103.913 103.913 108.196 -4.283 RESID 58 (G): CA 43.401 43.401 46.185 -2.784 RESID 58 (G): H 8.267 8.267 8.633 -0.366 RESID 59 (R): N 119.125 119.125 116.520 2.605 RESID 59 (R): HA 4.787 4.787 4.775 0.012 RESID 59 (R): CA 51.812 51.812 54.082 -2.270 RESID 59 (R): CB 32.023 32.023 34.349 -2.326 RESID 59 (R): H 7.840 7.840 7.467 0.373 RESID 60 (I): N 118.464 118.464 121.282 -2.818 RESID 60 (I): HA 4.409 4.409 4.607 -0.198 RESID 60 (I): CA 58.461 58.461 61.147 -2.686 RESID 60 (I): CB 36.943 36.943 38.042 -1.099 RESID 60 (I): H 8.150 8.150 8.877 -0.727 RESID 61 (Y): N 130.267 130.267 131.198 -0.931 RESID 61 (Y): HA 4.399 4.399 4.555 -0.156 RESID 61 (Y): CA 53.435 53.435 56.832 -3.397 RESID 61 (Y): CB 37.443 37.443 38.128 -0.685 RESID 61 (Y): H 9.304 9.304 9.317 -0.013 RESID 62 (I): N 129.152 129.152 128.526 0.626 RESID 62 (I): HA 4.035 4.035 4.141 -0.106 RESID 62 (I): CA 55.538 55.538 59.305 -3.767 RESID 62 (I): CB 33.654 33.654 36.736 -3.083 RESID 62 (I): H 8.326 8.326 8.759 -0.433 RESID 63 (Y): N 119.836 119.836 121.689 -1.853 RESID 63 (Y): HA 4.563 4.563 4.431 0.132 RESID 63 (Y): CA 52.035 52.035 56.330 -4.295 RESID 63 (Y): CB 36.267 36.267 40.218 -3.951 RESID 63 (Y): H 8.397 8.397 7.847 0.550 RESID 64 (D): N 117.747 117.747 120.935 -3.188 RESID 64 (D): HA 4.270 4.270 4.747 -0.477 RESID 64 (D): CA 51.384 51.384 54.155 -2.771 RESID 64 (D): CB 35.510 35.510 43.136 -7.626 RESID 64 (D): H 8.570 8.570 7.289 1.281 RESID 65 (V): N 117.619 117.619 124.038 -6.419 RESID 65 (V): HA 4.329 4.329 4.667 -0.338 RESID 65 (V): CA 61.015 61.015 61.091 -0.076 RESID 65 (V): CB 29.350 29.350 34.654 -5.304 RESID 65 (V): H 8.116 8.116 8.388 -0.272 RESID 66 (Y): N 127.317 127.317 126.229 1.088 RESID 66 (Y): HA 4.567 4.567 5.099 -0.532 RESID 66 (Y): CA 53.116 53.116 55.882 -2.766 RESID 66 (Y): CB 39.090 39.090 40.763 -1.673 RESID 66 (Y): H 8.911 8.911 9.325 -0.414 RESID 67 (P): HA 3.778 3.778 4.078 -0.300 RESID 67 (P): CA 60.736 60.736 63.957 -3.221 RESID 67 (P): CB 32.039 32.039 31.534 0.505 RESID 68 (D): N 122.446 122.446 119.602 2.844 RESID 68 (D): HA 4.595 4.595 4.696 -0.101 RESID 68 (D): CA 51.405 51.405 53.064 -1.659 RESID 68 (D): CB 37.732 37.732 41.080 -3.348 RESID 68 (D): H 8.017 8.017 7.868 0.149 RESID 69 (E): N 121.842 121.842 122.004 -0.162 RESID 69 (E): HA 4.167 4.167 4.563 -0.396 RESID 69 (E): CA 54.191 54.191 55.909 -1.718 RESID 69 (E): CB 27.200 27.200 30.599 -3.399 RESID 69 (E): H 8.109 8.109 8.490 -0.381 RESID 70 (K): N 121.975 121.975 122.995 -1.020 RESID 70 (K): HA 4.532 4.532 4.547 -0.015 RESID 70 (K): CA 52.097 52.097 54.691 -2.594 RESID 70 (K): CB 33.247 33.247 33.664 -0.417 RESID 70 (K): H 7.646 7.646 8.511 -0.865 RESID 71 (T): N 120.177 120.177 117.783 2.394 RESID 71 (T): HA 4.386 4.386 4.375 0.011 RESID 71 (T): CA 58.759 58.759 60.620 -1.861 RESID 71 (T): CB 66.724 66.724 69.348 -2.624 RESID 71 (T): H 8.258 8.258 8.431 -0.173 RESID 72 (P): HA 4.389 4.389 4.269 0.120 RESID 72 (P): CA 61.688 61.688 62.882 -1.194 RESID 72 (P): CB 31.440 31.440 32.178 -0.738 RESID 73 (Y): N 118.747 118.747 117.805 0.942 RESID 73 (Y): HA 4.857 4.857 4.821 0.036 RESID 73 (Y): CA 52.643 52.643 55.969 -3.326 RESID 73 (Y): CB 37.470 37.470 38.926 -1.456 RESID 73 (Y): H 7.988 7.988 8.170 -0.182 RESID 74 (Y): N 114.692 114.692 119.047 -4.355 RESID 74 (Y): HA 5.548 5.548 5.536 0.012 RESID 74 (Y): CA 53.855 53.855 57.868 -4.013 RESID 74 (Y): CB 39.316 39.316 40.113 -0.797 RESID 74 (Y): H 8.370 8.370 8.558 -0.188 RESID 75 (L): N 120.717 120.717 124.073 -3.356 RESID 75 (L): HA 4.456 4.456 4.712 -0.256 RESID 75 (L): CA 50.648 50.648 53.724 -3.076 RESID 75 (L): CB 41.979 41.979 45.448 -3.469 RESID 75 (L): H 9.467 9.467 8.966 0.501 RESID 76 (D): N 123.675 123.675 123.166 0.509 RESID 76 (D): HA 5.041 5.041 4.924 0.117 RESID 76 (D): CA 51.324 51.324 54.212 -2.888 RESID 76 (D): CB 39.376 39.376 42.437 -3.061 RESID 76 (D): H 7.825 7.825 8.676 -0.851 RESID 77 (C): N 118.147 118.147 117.989 0.158 RESID 77 (C): HA 5.514 5.514 5.188 0.326 RESID 77 (C): CA 53.205 53.205 55.839 -2.634 RESID 77 (C): CB 30.347 30.347 32.102 -1.755 RESID 77 (C): H 8.504 8.504 8.480 0.024 RESID 78 (K): N 119.791 119.791 117.937 1.854 RESID 78 (K): HA 4.398 4.398 4.584 -0.186 RESID 78 (K): CA 52.033 52.033 54.524 -2.491 RESID 78 (K): CB 33.618 33.618 34.774 -1.156 RESID 78 (K): H 8.483 8.483 8.325 0.158 RESID 79 (I): N 122.179 122.179 120.464 1.715 RESID 79 (I): HA 5.410 5.410 5.308 0.102 RESID 79 (I): CA 56.581 56.581 59.166 -2.586 RESID 79 (I): CB 41.302 41.302 41.971 -0.669 RESID 79 (I): H 8.923 8.923 8.394 0.529 RESID 80 (S): N 122.640 122.640 122.002 0.638 RESID 80 (S): HA 4.760 4.760 4.945 -0.185 RESID 80 (S): CB 62.504 62.504 64.973 -2.469 RESID 80 (S): H 9.150 9.150 9.138 0.012 RESID 81 (G): N 111.781 111.781 111.201 0.580 RESID 81 (G): CA 44.910 44.910 46.114 -1.204 RESID 81 (G): H 8.832 8.832 8.376 0.456 RESID 82 (T): N 110.902 110.902 115.333 -4.431 RESID 82 (T): HA 4.541 4.541 4.474 0.067 RESID 82 (T): CA 58.833 58.833 62.615 -3.782 RESID 82 (T): H 8.284 8.284 8.167 0.117 RESID 83 (T): N 119.808 119.808 120.427 -0.619 RESID 83 (T): HA 5.576 5.576 5.324 0.252 RESID 83 (T): CA 59.711 59.711 62.860 -3.149 RESID 83 (T): CB 68.486 68.486 70.868 -2.382 RESID 83 (T): H 8.178 8.178 8.123 0.055 RESID 84 (L): N 128.946 128.946 126.715 2.231 RESID 84 (L): HA 4.787 4.787 4.793 -0.006 RESID 84 (L): CA 50.979 50.979 53.609 -2.630 RESID 84 (L): CB 43.114 43.114 44.617 -1.504 RESID 84 (L): H 9.103 9.103 9.144 -0.041 RESID 85 (K): N 129.439 129.439 126.144 3.295 RESID 85 (K): HA 5.220 5.220 4.696 0.524 RESID 85 (K): CA 52.028 52.028 54.904 -2.876 RESID 85 (K): CB 32.656 32.656 33.598 -0.942 RESID 85 (K): H 9.336 9.336 8.892 0.444 RESID 86 (V): N 127.719 127.719 127.776 -0.057 RESID 86 (V): HA 4.279 4.279 3.803 0.476 RESID 86 (V): CA 59.179 59.179 63.616 -4.437 RESID 86 (V): CB 29.826 29.826 31.670 -1.844 RESID 86 (V): H 9.122 9.122 8.209 0.913 RESID 87 (E): N 126.504 126.504 129.151 -2.647 RESID 87 (E): HA 4.215 4.215 4.347 -0.132 RESID 87 (E): CA 55.427 55.427 57.802 -2.375 RESID 87 (E): CB 29.038 29.038 30.860 -1.823 RESID 87 (E): H 8.960 8.960 8.767 0.193 RESID 88 (T): N 109.146 109.146 111.726 -2.580 RESID 88 (T): HA 4.560 4.560 4.460 0.100 RESID 88 (T): CA 57.802 57.802 61.625 -3.823 RESID 88 (T): CB 69.805 69.805 70.746 -0.941 RESID 88 (T): H 7.079 7.079 7.626 -0.547 RESID 89 (G): N 102.665 102.665 112.633 -9.968 RESID 89 (G): CA 42.083 42.083 44.521 -2.438 RESID 89 (G): H 7.984 7.984 8.015 -0.031 RESID 90 (S): N 118.973 118.973 116.533 2.440 RESID 90 (S): HA 4.103 4.103 4.142 -0.039 RESID 90 (S): CA 58.840 58.840 61.273 -2.433 RESID 90 (S): CB 60.079 60.079 63.256 -3.177 RESID 90 (S): H 8.854 8.854 8.822 0.032 RESID 91 (E): N 120.699 120.699 118.606 2.093 RESID 91 (E): HA 3.676 3.676 4.343 -0.667 RESID 91 (E): CA 54.571 54.571 55.461 -0.890 RESID 91 (E): CB 26.627 26.627 29.177 -2.550 RESID 91 (E): H 10.220 10.220 8.112 2.108 RESID 92 (A): N 121.411 121.411 123.809 -2.398 RESID 92 (A): HA 3.691 3.691 4.194 -0.503 RESID 92 (A): CA 50.916 50.916 53.342 -2.426 RESID 92 (A): CB 16.118 16.118 17.994 -1.876 RESID 92 (A): H 7.014 7.014 7.351 -0.337 RESID 93 (G): N 109.056 109.056 110.730 -1.674 RESID 93 (G): CA 42.601 42.601 45.257 -2.656 RESID 93 (G): H 8.706 8.706 7.787 0.919 RESID 94 (T): N 117.255 117.255 115.970 1.285 RESID 94 (T): HA 4.831 4.831 5.162 -0.331 RESID 94 (T): CA 60.491 60.491 59.943 0.548 RESID 94 (T): CB 66.403 66.403 69.821 -3.418 RESID 94 (T): H 8.637 8.637 8.055 0.582 RESID 95 (Y): N 127.051 127.051 126.469 0.582 RESID 95 (Y): HA 4.564 4.564 5.467 -0.903 RESID 95 (Y): CA 53.889 53.889 56.532 -2.643 RESID 95 (Y): CB 39.733 39.733 42.729 -2.996 RESID 95 (Y): H 10.060 10.060 8.629 1.431 RESID 96 (K): N 119.487 119.487 119.732 -0.245 RESID 96 (K): HA 5.668 5.668 5.684 -0.016 RESID 96 (K): CA 50.781 50.781 53.585 -2.804 RESID 96 (K): CB 31.840 31.840 36.098 -4.258 RESID 96 (K): H 8.960 8.960 9.431 -0.471 RESID 97 (K): N 128.866 128.866 123.198 5.668 RESID 97 (K): HA 3.701 3.701 3.541 0.160 RESID 97 (K): CA 55.022 55.022 57.129 -2.107 RESID 97 (K): CB 30.744 30.744 32.535 -1.791 RESID 97 (K): H 8.729 8.729 8.589 0.140 RESID 98 (Q): N 127.056 127.056 124.790 2.266 RESID 98 (Q): HA 4.244 4.244 4.521 -0.277 RESID 98 (Q): CA 52.689 52.689 54.786 -2.097 RESID 98 (Q): CB 28.065 28.065 28.628 -0.563 RESID 98 (Q): H 8.992 8.992 8.254 0.738 N HA C CA CB H RESID 3 (D): -0.669 -0.507 ----- -3.412 -3.624 0.107 RESID 4 (W): -2.679 -0.283 ----- -2.620 -3.823 -0.730 RESID 5 (T): 1.656 0.252 ----- -4.362 -1.261 0.750 RESID 6 (E): 1.447 0.105 ----- -3.614 -2.058 -0.556 RESID 7 (L): 0.958 -0.129 ----- -2.477 -1.887 0.152 RESID 8 (N): -2.648 -0.539 ----- -2.529 -4.102 0.046 RESID 9 (S): -6.035 -0.258 ----- -2.698 -2.778 -0.664 RESID 10 (N): 1.769 0.100 ----- -2.039 -1.326 0.279 RESID 11 (N): 2.098 -0.335 ----- -2.624 -3.756 0.777 RESID 12 (I): -3.834 -0.021 ----- -6.609 -1.482 -0.323 RESID 13 (I): -1.119 -0.599 ----- -2.907 -0.634 -1.168 RESID 14 (G): -0.783 ----- ----- -3.287 ----- 0.236 RESID 15 (Y): -0.153 -0.085 ----- -3.353 -2.268 -0.274 RESID 16 (W): 4.548 -0.303 ----- -3.810 -5.489 0.485 RESID 17 (S): 0.134 0.612 ----- -3.182 -2.132 -0.171 RESID 18 (T): 2.423 ----- ----- ----- -2.072 0.352 RESID 19 (G): 0.501 ----- ----- -2.661 ----- 0.635 RESID 20 (I): -1.921 -0.678 ----- -2.574 -0.662 -0.307 RESID 21 (E): 0.011 -0.367 ----- -2.430 -1.769 -0.005 RESID 22 (G): 0.747 ----- ----- -3.613 ----- -0.296 RESID 23 (T): 5.974 0.055 ----- -1.726 -6.093 0.838 RESID 24 (H): 0.605 -0.389 ----- -3.543 -4.314 -0.351 RESID 25 (K): 1.267 0.163 ----- -3.014 -3.154 -0.032 RESID 26 (L): 4.761 0.405 ----- -2.257 -1.472 0.480 RESID 27 (L): 4.010 0.065 ----- -2.474 -1.800 0.441 RESID 28 (S): 3.787 0.358 ----- -2.471 -1.908 0.971 RESID 29 (F): -3.507 -0.120 ----- -2.791 -4.159 0.125 RESID 30 (D): 0.396 0.070 ----- -2.934 -2.841 0.662 RESID 31 (E): 4.608 -0.034 ----- -2.922 -3.053 0.803 RESID 32 (D): 2.838 -0.328 ----- -2.779 -3.646 0.635 RESID 33 (G): -2.754 ----- ----- -0.908 ----- 0.143 RESID 34 (T): -1.055 0.928 ----- -3.174 -1.346 0.141 RESID 35 (G): 0.241 ----- ----- 0.104 ----- -0.232 RESID 36 (S): 0.531 -0.459 ----- -2.316 -2.189 0.152 RESID 37 (F): -3.430 0.619 ----- -3.873 -1.788 0.337 RESID 38 (G): 1.887 ----- ----- -1.014 ----- -0.299 RESID 39 (I): 0.386 -0.446 ----- -1.890 -5.018 0.053 RESID 40 (Y): 1.690 -0.392 ----- -2.486 -1.703 -0.421 RESID 41 (S): -6.296 0.103 ----- -5.791 -3.598 0.240 RESID 42 (N): -0.953 -0.057 ----- -3.134 -3.704 0.045 RESID 43 (A): 3.552 -0.179 ----- -2.038 -2.862 0.520 RESID 44 (T): 2.160 -0.172 ----- -1.516 -2.788 0.058 RESID 45 (P): ----- 0.273 ----- -2.749 -3.594 ----- RESID 46 (I): 3.209 -0.211 ----- -2.608 -3.752 0.358 RESID 47 (S): -2.534 -0.210 ----- -3.007 -3.857 -0.060 RESID 48 (F): 2.202 0.459 ----- -2.236 -2.534 -0.283 RESID 49 (Q): 3.616 0.242 ----- -3.582 -2.422 0.655 RESID 50 (M): 1.804 -0.792 ----- -3.268 -4.423 0.566 RESID 51 (F): -3.573 -0.274 ----- -2.296 -2.959 ----- RESID 52 (D): -2.666 0.779 ----- -4.864 -3.923 0.188 RESID 53 (Y): -0.572 0.673 ----- -2.891 -1.272 0.462 RESID 54 (K): 0.034 -0.170 ----- -1.476 -2.581 0.114 RESID 55 (I): -0.238 -0.316 ----- -3.288 -2.821 -0.200 RESID 56 (E): 3.083 0.126 ----- -3.830 -0.366 -0.061 RESID 57 (E): 7.176 -0.567 ----- -2.270 -4.814 1.007 RESID 58 (G): -4.283 ----- ----- -2.784 ----- -0.366 RESID 59 (R): 2.605 0.012 ----- -2.270 -2.326 0.373 RESID 60 (I): -2.818 -0.198 ----- -2.686 -1.099 -0.727 RESID 61 (Y): -0.931 -0.156 ----- -3.397 -0.685 -0.013 RESID 62 (I): 0.626 -0.106 ----- -3.767 -3.083 -0.433 RESID 63 (Y): -1.853 0.132 ----- -4.295 -3.951 0.550 RESID 64 (D): -3.188 -0.477 ----- -2.771 -7.626 1.281 RESID 65 (V): -6.419 -0.338 ----- -0.076 -5.304 -0.272 RESID 66 (Y): 1.088 -0.532 ----- -2.766 -1.673 -0.414 RESID 67 (P): ----- -0.300 ----- -3.221 0.505 ----- RESID 68 (D): 2.844 -0.101 ----- -1.659 -3.348 0.149 RESID 69 (E): -0.162 -0.396 ----- -1.718 -3.399 -0.381 RESID 70 (K): -1.020 -0.015 ----- -2.594 -0.417 -0.865 RESID 71 (T): 2.394 0.011 ----- -1.861 -2.624 -0.173 RESID 72 (P): ----- 0.120 ----- -1.194 -0.738 ----- RESID 73 (Y): 0.942 0.036 ----- -3.326 -1.456 -0.182 RESID 74 (Y): -4.355 0.012 ----- -4.013 -0.797 -0.188 RESID 75 (L): -3.356 -0.256 ----- -3.076 -3.469 0.501 RESID 76 (D): 0.509 0.117 ----- -2.888 -3.061 -0.851 RESID 77 (C): 0.158 0.326 ----- -2.634 -1.755 0.024 RESID 78 (K): 1.854 -0.186 ----- -2.491 -1.156 0.158 RESID 79 (I): 1.715 0.102 ----- -2.586 -0.669 0.529 RESID 80 (S): 0.638 -0.185 ----- ----- -2.469 0.012 RESID 81 (G): 0.580 ----- ----- -1.204 ----- 0.456 RESID 82 (T): -4.431 0.067 ----- -3.782 ----- 0.117 RESID 83 (T): -0.619 0.252 ----- -3.149 -2.382 0.055 RESID 84 (L): 2.231 -0.006 ----- -2.630 -1.504 -0.041 RESID 85 (K): 3.295 0.524 ----- -2.876 -0.942 0.444 RESID 86 (V): -0.057 0.476 ----- -4.437 -1.844 0.913 RESID 87 (E): -2.647 -0.132 ----- -2.375 -1.823 0.193 RESID 88 (T): -2.580 0.100 ----- -3.823 -0.941 -0.547 RESID 89 (G): -9.968 ----- ----- -2.438 ----- -0.031 RESID 90 (S): 2.440 -0.039 ----- -2.433 -3.177 0.032 RESID 91 (E): 2.093 -0.667 ----- -0.890 -2.550 2.108 RESID 92 (A): -2.398 -0.503 ----- -2.426 -1.876 -0.337 RESID 93 (G): -1.674 ----- ----- -2.656 ----- 0.919 RESID 94 (T): 1.285 -0.331 ----- 0.548 -3.418 0.582 RESID 95 (Y): 0.582 -0.903 ----- -2.643 -2.996 1.431 RESID 96 (K): -0.245 -0.016 ----- -2.804 -4.258 -0.471 RESID 97 (K): 5.668 0.160 ----- -2.107 -1.791 0.140 RESID 98 (Q): 2.266 -0.277 ----- -2.097 -0.563 0.738 DATA CS_STAT_INFO N RMS: 2.950 ppm Count: 94 Average Difference: -0.077 +/- 2.965 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 86 Average Difference: 0.081 +/- 0.355 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: 2.932 ppm Count: 95 Average Difference: 2.737 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 2.925 ppm Count: 86 Average Difference: 2.554 +/- 1.433 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 93 Average Difference: -0.136 +/- 0.531 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.968 119.968 121.933 -1.965 RESID 2 (E): HA 4.009 4.009 4.616 -0.607 RESID 2 (E): CA 53.190 53.190 56.708 -3.518 RESID 2 (E): CB 27.574 27.574 31.286 -3.712 RESID 2 (E): H 8.212 8.212 8.409 -0.197 RESID 3 (D): N 122.057 122.057 122.317 -0.260 RESID 3 (D): HA 4.509 4.509 4.876 -0.367 RESID 3 (D): CA 50.691 50.691 53.263 -2.572 RESID 3 (D): CB 38.121 38.121 39.810 -1.689 RESID 3 (D): H 8.209 8.209 8.446 -0.237 RESID 4 (W): N 121.397 121.397 121.555 -0.158 RESID 4 (W): HA 4.749 4.749 4.758 -0.009 RESID 4 (W): CA 53.792 53.792 56.831 -3.039 RESID 4 (W): CB 27.994 27.994 30.284 -2.290 RESID 4 (W): H 7.614 7.614 7.769 -0.155 RESID 5 (T): N 117.669 117.669 117.674 -0.005 RESID 5 (T): HA 4.733 4.733 4.400 0.333 RESID 5 (T): CA 57.170 57.170 61.616 -4.446 RESID 5 (T): CB 68.444 68.444 69.537 -1.093 RESID 5 (T): H 9.387 9.387 8.431 0.956 RESID 6 (E): N 121.359 121.359 120.062 1.297 RESID 6 (E): HA 4.283 4.283 4.142 0.141 RESID 6 (E): CA 53.743 53.743 57.275 -3.532 RESID 6 (E): CB 28.184 28.184 30.055 -1.871 RESID 6 (E): H 8.027 8.027 8.560 -0.533 RESID 7 (L): N 126.701 126.701 126.082 0.619 RESID 7 (L): HA 4.217 4.217 4.300 -0.083 RESID 7 (L): CA 52.720 52.720 55.842 -3.122 RESID 7 (L): CB 40.595 40.595 42.730 -2.135 RESID 7 (L): H 8.626 8.626 8.555 0.071 RESID 8 (N): N 121.528 121.528 121.295 0.233 RESID 8 (N): HA 4.611 4.611 4.975 -0.364 RESID 8 (N): CA 49.652 49.652 52.283 -2.631 RESID 8 (N): CB 38.102 38.102 42.388 -4.286 RESID 8 (N): H 9.218 9.218 8.393 0.825 RESID 9 (S): N 109.319 109.319 117.296 -7.977 RESID 9 (S): HA 4.045 4.045 4.104 -0.059 RESID 9 (S): CA 58.381 58.381 62.136 -3.755 RESID 9 (S): CB 60.521 60.521 63.171 -2.650 RESID 9 (S): H 8.268 8.268 8.867 -0.599 RESID 10 (N): N 117.403 117.403 118.210 -0.807 RESID 10 (N): HA 4.872 4.872 4.660 0.212 RESID 10 (N): CA 52.508 52.508 54.885 -2.377 RESID 10 (N): CB 37.905 37.905 38.400 -0.495 RESID 10 (N): H 8.610 8.610 8.676 -0.066 RESID 11 (N): N 119.053 119.053 117.829 1.224 RESID 11 (N): HA 4.396 4.396 4.714 -0.318 RESID 11 (N): CA 51.832 51.832 54.788 -2.956 RESID 11 (N): CB 34.355 34.355 38.765 -4.410 RESID 11 (N): H 8.614 8.614 7.705 0.909 RESID 12 (I): N 117.943 117.943 119.287 -1.344 RESID 12 (I): HA 4.185 4.185 4.172 0.013 RESID 12 (I): CA 55.309 55.309 60.864 -5.556 RESID 12 (I): CB 36.651 36.651 38.707 -2.056 RESID 12 (I): H 7.041 7.041 7.607 -0.566 RESID 13 (I): N 118.354 118.354 120.402 -2.048 RESID 13 (I): HA 3.800 3.800 4.291 -0.491 RESID 13 (I): CA 58.469 58.469 61.504 -3.035 RESID 13 (I): CB 34.584 34.584 35.516 -0.932 RESID 13 (I): H 6.635 6.635 7.482 -0.847 RESID 14 (G): N 114.150 114.150 113.912 0.238 RESID 14 (G): CA 41.496 41.496 44.689 -3.193 RESID 14 (G): H 8.842 8.842 8.556 0.286 RESID 15 (Y): N 119.014 119.014 120.455 -1.441 RESID 15 (Y): HA 4.961 4.961 4.926 0.035 RESID 15 (Y): CA 54.499 54.499 57.960 -3.461 RESID 15 (Y): CB 38.075 38.075 40.960 -2.885 RESID 15 (Y): H 8.264 8.264 7.755 0.509 RESID 16 (W): N 124.101 124.101 124.939 -0.838 RESID 16 (W): HA 5.175 5.175 5.397 -0.222 RESID 16 (W): CA 52.970 52.970 56.311 -3.341 RESID 16 (W): CB 28.341 28.341 32.111 -3.770 RESID 16 (W): H 9.497 9.497 9.259 0.238 RESID 17 (S): N 115.863 115.863 119.283 -3.420 RESID 17 (S): HA 6.272 6.272 5.559 0.713 RESID 17 (S): CA 53.039 53.039 55.641 -2.602 RESID 17 (S): CB 63.415 63.415 65.534 -2.119 RESID 17 (S): H 9.182 9.182 9.228 -0.046 RESID 18 (T): N 119.520 119.520 119.971 -0.451 RESID 18 (T): CB 67.199 67.199 69.025 -1.826 RESID 18 (T): H 8.996 8.996 8.119 0.877 RESID 19 (G): N 110.006 110.006 106.327 3.679 RESID 19 (G): CA 42.615 42.615 44.853 -2.238 RESID 19 (G): H 8.206 8.206 7.359 0.847 RESID 20 (I): N 111.313 111.313 115.822 -4.509 RESID 20 (I): HA 3.519 3.519 4.101 -0.582 RESID 20 (I): CA 57.765 57.765 60.230 -2.465 RESID 20 (I): CB 37.839 37.839 38.104 -0.265 RESID 20 (I): H 7.953 7.953 8.174 -0.221 RESID 21 (E): N 119.547 119.547 120.343 -0.796 RESID 21 (E): HA 4.463 4.463 4.685 -0.222 RESID 21 (E): CA 52.227 52.227 54.560 -2.333 RESID 21 (E): CB 29.468 29.468 31.097 -1.629 RESID 21 (E): H 7.514 7.514 7.345 0.169 RESID 22 (G): N 109.534 109.534 106.584 2.950 RESID 22 (G): CA 43.582 43.582 46.927 -3.345 RESID 22 (G): H 8.457 8.457 8.856 -0.399 RESID 23 (T): N 124.632 124.632 113.597 11.035 RESID 23 (T): HA 5.271 5.271 4.851 0.420 RESID 23 (T): CA 60.060 60.060 61.871 -1.812 RESID 23 (T): CB 65.680 65.680 70.865 -5.185 RESID 23 (T): H 8.881 8.881 7.597 1.284 RESID 24 (H): N 122.881 122.881 121.715 1.166 RESID 24 (H): HA 4.780 4.780 5.074 -0.294 RESID 24 (H): CA 50.970 50.970 54.385 -3.415 RESID 24 (H): CB 27.898 27.898 32.372 -4.474 RESID 24 (H): H 8.919 8.919 8.891 0.028 RESID 25 (K): N 119.738 119.738 119.261 0.477 RESID 25 (K): HA 5.437 5.437 5.149 0.288 RESID 25 (K): CA 52.650 52.650 55.732 -3.082 RESID 25 (K): CB 33.277 33.277 36.497 -3.220 RESID 25 (K): H 8.816 8.816 8.834 -0.018 RESID 26 (L): N 126.017 126.017 123.008 3.009 RESID 26 (L): HA 5.825 5.825 5.410 0.414 RESID 26 (L): CA 51.614 51.614 53.380 -1.766 RESID 26 (L): CB 44.544 44.544 46.048 -1.504 RESID 26 (L): H 9.420 9.420 9.091 0.329 RESID 27 (L): N 128.825 128.825 125.862 2.963 RESID 27 (L): HA 5.417 5.417 5.384 0.033 RESID 27 (L): CA 50.740 50.740 53.464 -2.724 RESID 27 (L): CB 44.569 44.569 46.570 -2.001 RESID 27 (L): H 9.475 9.475 9.213 0.262 RESID 28 (S): N 117.701 117.701 113.916 3.785 RESID 28 (S): HA 5.337 5.337 5.633 -0.296 RESID 28 (S): CA 53.530 53.530 56.823 -3.293 RESID 28 (S): CB 63.368 63.368 66.676 -3.308 RESID 28 (S): H 8.859 8.859 8.642 0.217 RESID 29 (F): N 117.319 117.319 119.227 -1.908 RESID 29 (F): HA 4.679 4.679 5.092 -0.413 RESID 29 (F): CA 54.565 54.565 57.800 -3.235 RESID 29 (F): CB 39.104 39.104 42.636 -3.532 RESID 29 (F): H 8.401 8.401 8.853 -0.452 RESID 30 (D): N 123.741 123.741 124.370 -0.629 RESID 30 (D): HA 5.217 5.217 5.089 0.128 RESID 30 (D): CA 50.408 50.408 53.999 -3.591 RESID 30 (D): CB 41.148 41.148 42.896 -1.748 RESID 30 (D): H 9.573 9.573 9.056 0.517 RESID 31 (E): N 127.123 127.123 118.253 8.870 RESID 31 (E): HA 4.127 4.127 4.388 -0.261 RESID 31 (E): CA 56.324 56.324 58.392 -2.068 RESID 31 (E): CB 27.283 27.283 30.248 -2.965 RESID 31 (E): H 9.718 9.718 8.789 0.929 RESID 32 (D): N 119.011 119.011 118.480 0.531 RESID 32 (D): HA 4.443 4.443 4.832 -0.389 RESID 32 (D): CA 50.919 50.919 54.084 -3.164 RESID 32 (D): CB 37.344 37.344 40.378 -3.034 RESID 32 (D): H 8.911 8.911 8.146 0.765 RESID 33 (G): N 106.215 106.215 109.111 -2.896 RESID 33 (G): CA 43.879 43.879 45.347 -1.468 RESID 33 (G): H 7.781 7.781 8.114 -0.333 RESID 34 (T): N 111.570 111.570 112.642 -1.072 RESID 34 (T): HA 5.474 5.474 5.079 0.395 RESID 34 (T): CA 57.389 57.389 60.927 -3.538 RESID 34 (T): CB 69.991 69.991 71.740 -1.748 RESID 34 (T): H 7.863 7.863 7.843 0.020 RESID 35 (G): N 106.781 106.781 107.048 -0.267 RESID 35 (G): CA 43.233 43.233 43.465 -0.232 RESID 35 (G): H 8.235 8.235 8.797 -0.562 RESID 36 (S): N 113.807 113.807 113.333 0.474 RESID 36 (S): HA 4.659 4.659 4.498 0.161 RESID 36 (S): CA 54.509 54.509 57.461 -2.952 RESID 36 (S): CB 64.821 64.821 67.031 -2.210 RESID 36 (S): H 8.182 8.182 8.328 -0.146 RESID 37 (F): N 120.041 120.041 123.831 -3.790 RESID 37 (F): HA 5.885 5.885 5.357 0.528 RESID 37 (F): CA 52.308 52.308 55.657 -3.349 RESID 37 (F): CB 41.174 41.174 43.079 -1.905 RESID 37 (F): H 8.829 8.829 8.399 0.430 RESID 38 (G): N 115.263 115.263 113.487 1.776 RESID 38 (G): CA 42.092 42.092 43.253 -1.161 RESID 38 (G): H 8.936 8.936 9.356 -0.420 RESID 39 (I): N 119.791 119.791 119.312 0.479 RESID 39 (I): HA 4.292 4.292 4.843 -0.551 RESID 39 (I): CA 58.280 58.280 60.321 -2.041 RESID 39 (I): CB 36.838 36.838 41.872 -5.034 RESID 39 (I): H 7.724 7.724 7.711 0.013 RESID 40 (Y): N 125.748 125.748 122.703 3.045 RESID 40 (Y): HA 4.742 4.742 5.098 -0.356 RESID 40 (Y): CA 53.881 53.881 56.697 -2.816 RESID 40 (Y): CB 39.894 39.894 43.169 -3.275 RESID 40 (Y): H 8.782 8.782 9.240 -0.458 RESID 41 (S): N 114.721 114.721 116.625 -1.904 RESID 41 (S): HA 4.689 4.689 4.931 -0.242 RESID 41 (S): CA 53.337 53.337 57.693 -4.356 RESID 41 (S): CB 60.205 60.205 64.582 -4.377 RESID 41 (S): H 8.708 8.708 8.898 -0.190 RESID 42 (N): N 124.063 124.063 126.630 -2.567 RESID 42 (N): HA 4.298 4.298 4.447 -0.149 RESID 42 (N): CA 54.083 54.083 56.674 -2.591 RESID 42 (N): CB 34.720 34.720 37.915 -3.195 RESID 42 (N): H 9.239 9.239 8.758 0.481 RESID 43 (A): N 125.505 125.505 123.385 2.120 RESID 43 (A): HA 4.576 4.576 4.733 -0.157 RESID 43 (A): CA 50.170 50.170 52.299 -2.129 RESID 43 (A): CB 16.678 16.678 20.301 -3.623 RESID 43 (A): H 8.468 8.468 7.983 0.485 RESID 44 (T): N 119.056 119.056 115.863 3.193 RESID 44 (T): HA 4.550 4.550 4.748 -0.198 RESID 44 (T): CA 58.028 58.028 60.365 -2.337 RESID 44 (T): CB 68.176 68.176 71.152 -2.976 RESID 44 (T): H 8.420 8.420 7.808 0.612 RESID 45 (P): HA 3.797 3.797 3.900 -0.103 RESID 45 (P): CA 60.280 60.280 62.617 -2.337 RESID 45 (P): CB 28.488 28.488 32.096 -3.608 RESID 46 (I): N 124.607 124.607 119.896 4.711 RESID 46 (I): HA 4.023 4.023 4.298 -0.275 RESID 46 (I): CA 58.609 58.609 60.952 -2.343 RESID 46 (I): CB 35.652 35.652 39.291 -3.639 RESID 46 (I): H 8.998 8.998 8.496 0.502 RESID 47 (S): N 112.826 112.826 115.591 -2.765 RESID 47 (S): HA 4.474 4.474 4.644 -0.170 RESID 47 (S): CA 54.926 54.926 57.829 -2.903 RESID 47 (S): CB 62.419 62.419 65.112 -2.693 RESID 47 (S): H 7.439 7.439 7.605 -0.166 RESID 48 (F): N 123.266 123.266 121.655 1.611 RESID 48 (F): HA 5.194 5.194 4.672 0.522 RESID 48 (F): CA 55.624 55.624 57.881 -2.257 RESID 48 (F): CB 40.000 40.000 41.432 -1.432 RESID 48 (F): H 8.238 8.238 8.458 -0.220 RESID 49 (Q): N 123.564 123.564 123.647 -0.083 RESID 49 (Q): HA 4.935 4.935 4.408 0.527 RESID 49 (Q): CA 51.294 51.294 53.688 -2.394 RESID 49 (Q): CB 29.688 29.688 32.516 -2.828 RESID 49 (Q): H 8.607 8.607 8.449 0.158 RESID 50 (M): N 120.626 120.626 117.465 3.161 RESID 50 (M): HA 4.637 4.637 4.574 0.063 RESID 50 (M): CA 51.562 51.562 54.476 -2.914 RESID 50 (M): CB 33.549 33.549 37.912 -4.363 RESID 50 (M): H 9.071 9.071 7.963 1.108 RESID 51 (F): N 112.996 112.996 114.747 -1.751 RESID 51 (F): HA 4.928 4.928 5.262 -0.334 RESID 51 (F): CA 53.899 53.899 56.140 -2.241 RESID 51 (F): CB 38.018 38.018 41.050 -3.032 RESID 52 (D): N 118.727 118.727 120.329 -1.602 RESID 52 (D): HA 5.640 5.640 5.019 0.621 RESID 52 (D): CA 50.264 50.264 53.133 -2.869 RESID 52 (D): CB 38.971 38.971 44.125 -5.154 RESID 52 (D): H 8.469 8.469 8.247 0.222 RESID 53 (Y): N 115.709 115.709 114.915 0.794 RESID 53 (Y): HA 6.351 6.351 5.678 0.673 RESID 53 (Y): CA 53.296 53.296 56.058 -2.762 RESID 53 (Y): CB 40.764 40.764 41.983 -1.219 RESID 53 (Y): H 8.725 8.725 8.364 0.361 RESID 54 (K): N 118.766 118.766 119.654 -0.888 RESID 54 (K): HA 4.445 4.445 4.796 -0.351 RESID 54 (K): CA 52.187 52.187 54.461 -2.273 RESID 54 (K): CB 34.819 34.819 37.033 -2.214 RESID 54 (K): H 8.972 8.972 8.892 0.080 RESID 55 (I): N 122.406 122.406 121.665 0.741 RESID 55 (I): HA 4.796 4.796 4.652 0.144 RESID 55 (I): CA 56.172 56.172 59.796 -3.624 RESID 55 (I): CB 33.404 33.404 36.930 -3.526 RESID 55 (I): H 8.832 8.832 8.511 0.321 RESID 56 (E): N 128.507 128.507 127.142 1.365 RESID 56 (E): HA 4.575 4.575 4.530 0.045 RESID 56 (E): CA 52.300 52.300 56.616 -4.316 RESID 56 (E): CB 30.432 30.432 31.015 -0.583 RESID 56 (E): H 8.787 8.787 8.936 -0.149 RESID 57 (E): N 125.606 125.606 118.194 7.412 RESID 57 (E): HA 3.809 3.809 4.428 -0.619 RESID 57 (E): CA 54.254 54.254 56.885 -2.631 RESID 57 (E): CB 25.445 25.445 30.742 -5.297 RESID 57 (E): H 9.296 9.296 8.555 0.741 RESID 58 (G): N 103.913 103.913 108.640 -4.727 RESID 58 (G): CA 43.401 43.401 45.707 -2.306 RESID 58 (G): H 8.267 8.267 8.227 0.040 RESID 59 (R): N 119.125 119.125 117.735 1.390 RESID 59 (R): HA 4.787 4.787 4.554 0.233 RESID 59 (R): CA 51.812 51.812 54.366 -2.554 RESID 59 (R): CB 32.023 32.023 33.403 -1.380 RESID 59 (R): H 7.840 7.840 7.623 0.217 RESID 60 (I): N 118.464 118.464 119.348 -0.884 RESID 60 (I): HA 4.409 4.409 4.455 -0.046 RESID 60 (I): CA 58.461 58.461 60.410 -1.950 RESID 60 (I): CB 36.943 36.943 39.294 -2.351 RESID 60 (I): H 8.150 8.150 8.295 -0.145 RESID 61 (Y): N 130.267 130.267 130.771 -0.504 RESID 61 (Y): HA 4.399 4.399 4.554 -0.155 RESID 61 (Y): CA 53.435 53.435 56.865 -3.430 RESID 61 (Y): CB 37.443 37.443 37.862 -0.419 RESID 61 (Y): H 9.304 9.304 8.877 0.427 RESID 62 (I): N 129.152 129.152 127.627 1.525 RESID 62 (I): HA 4.035 4.035 4.126 -0.091 RESID 62 (I): CA 55.538 55.538 58.976 -3.438 RESID 62 (I): CB 33.654 33.654 37.264 -3.610 RESID 62 (I): H 8.326 8.326 8.384 -0.058 RESID 63 (Y): N 119.836 119.836 119.803 0.033 RESID 63 (Y): HA 4.563 4.563 4.406 0.157 RESID 63 (Y): CA 52.035 52.035 56.423 -4.388 RESID 63 (Y): CB 36.267 36.267 40.220 -3.953 RESID 63 (Y): H 8.397 8.397 7.744 0.653 RESID 64 (D): N 117.747 117.747 121.110 -3.363 RESID 64 (D): HA 4.270 4.270 4.741 -0.471 RESID 64 (D): CA 51.384 51.384 54.159 -2.775 RESID 64 (D): CB 35.510 35.510 42.468 -6.958 RESID 64 (D): H 8.570 8.570 7.503 1.067 RESID 65 (V): N 117.619 117.619 123.497 -5.878 RESID 65 (V): HA 4.329 4.329 5.094 -0.765 RESID 65 (V): CA 61.015 61.015 60.280 0.735 RESID 65 (V): CB 29.350 29.350 35.337 -5.987 RESID 65 (V): H 8.116 8.116 8.295 -0.179 RESID 66 (Y): N 127.317 127.317 124.929 2.388 RESID 66 (Y): HA 4.567 4.567 5.085 -0.518 RESID 66 (Y): CA 53.116 53.116 55.990 -2.874 RESID 66 (Y): CB 39.090 39.090 40.687 -1.597 RESID 66 (Y): H 8.911 8.911 8.684 0.227 RESID 67 (P): HA 3.778 3.778 4.210 -0.432 RESID 67 (P): CA 60.736 60.736 63.776 -3.040 RESID 67 (P): CB 32.039 32.039 31.666 0.373 RESID 68 (D): N 122.446 122.446 120.601 1.845 RESID 68 (D): HA 4.595 4.595 4.702 -0.107 RESID 68 (D): CA 51.405 51.405 53.688 -2.283 RESID 68 (D): CB 37.732 37.732 40.801 -3.069 RESID 68 (D): H 8.017 8.017 7.915 0.102 RESID 69 (E): N 121.842 121.842 121.972 -0.130 RESID 69 (E): HA 4.167 4.167 4.334 -0.167 RESID 69 (E): CA 54.191 54.191 56.109 -1.918 RESID 69 (E): CB 27.200 27.200 30.626 -3.426 RESID 69 (E): H 8.109 8.109 8.522 -0.413 RESID 70 (K): N 121.975 121.975 120.285 1.690 RESID 70 (K): HA 4.532 4.532 4.443 0.089 RESID 70 (K): CA 52.097 52.097 54.845 -2.748 RESID 70 (K): CB 33.247 33.247 34.259 -1.012 RESID 70 (K): H 7.646 7.646 8.332 -0.686 RESID 71 (T): N 120.177 120.177 118.021 2.156 RESID 71 (T): HA 4.386 4.386 4.261 0.125 RESID 71 (T): CA 58.759 58.759 60.413 -1.653 RESID 71 (T): CB 66.724 66.724 69.576 -2.852 RESID 71 (T): H 8.258 8.258 8.464 -0.206 RESID 72 (P): HA 4.389 4.389 4.152 0.237 RESID 72 (P): CA 61.688 61.688 62.750 -1.062 RESID 72 (P): CB 31.440 31.440 32.212 -0.771 RESID 73 (Y): N 118.747 118.747 117.259 1.488 RESID 73 (Y): HA 4.857 4.857 4.907 -0.050 RESID 73 (Y): CA 52.643 52.643 55.999 -3.356 RESID 73 (Y): CB 37.470 37.470 38.944 -1.474 RESID 73 (Y): H 7.988 7.988 8.053 -0.065 RESID 74 (Y): N 114.692 114.692 120.564 -5.872 RESID 74 (Y): HA 5.548 5.548 5.231 0.317 RESID 74 (Y): CA 53.855 53.855 57.155 -3.300 RESID 74 (Y): CB 39.316 39.316 38.568 0.748 RESID 74 (Y): H 8.370 8.370 8.870 -0.500 RESID 75 (L): N 120.717 120.717 127.246 -6.529 RESID 75 (L): HA 4.456 4.456 4.265 0.191 RESID 75 (L): CA 50.648 50.648 54.435 -3.787 RESID 75 (L): CB 41.979 41.979 42.188 -0.209 RESID 75 (L): H 9.467 9.467 8.983 0.484 RESID 76 (D): N 123.675 123.675 125.548 -1.873 RESID 76 (D): HA 5.041 5.041 4.539 0.502 RESID 76 (D): CA 51.324 51.324 56.155 -4.831 RESID 76 (D): CB 39.376 39.376 40.280 -0.904 RESID 76 (D): H 7.825 7.825 8.685 -0.860 RESID 77 (C): N 118.147 118.147 118.229 -0.082 RESID 77 (C): HA 5.514 5.514 5.132 0.382 RESID 77 (C): CA 53.205 53.205 55.640 -2.435 RESID 77 (C): CB 30.347 30.347 32.133 -1.786 RESID 77 (C): H 8.504 8.504 8.080 0.424 RESID 78 (K): N 119.791 119.791 118.686 1.105 RESID 78 (K): HA 4.398 4.398 4.641 -0.243 RESID 78 (K): CA 52.033 52.033 54.698 -2.665 RESID 78 (K): CB 33.618 33.618 35.284 -1.666 RESID 78 (K): H 8.483 8.483 8.516 -0.033 RESID 79 (I): N 122.179 122.179 120.444 1.735 RESID 79 (I): HA 5.410 5.410 5.345 0.065 RESID 79 (I): CA 56.581 56.581 59.292 -2.711 RESID 79 (I): CB 41.302 41.302 41.928 -0.626 RESID 79 (I): H 8.923 8.923 8.397 0.526 RESID 80 (S): N 122.640 122.640 121.147 1.493 RESID 80 (S): HA 4.760 4.760 5.167 -0.407 RESID 80 (S): CB 62.504 62.504 65.362 -2.858 RESID 80 (S): H 9.150 9.150 8.982 0.168 RESID 81 (G): N 111.781 111.781 111.527 0.254 RESID 81 (G): CA 44.910 44.910 45.862 -0.952 RESID 81 (G): H 8.832 8.832 8.341 0.491 RESID 82 (T): N 110.902 110.902 113.631 -2.729 RESID 82 (T): HA 4.541 4.541 4.570 -0.029 RESID 82 (T): CA 58.833 58.833 61.028 -2.195 RESID 82 (T): H 8.284 8.284 8.140 0.144 RESID 83 (T): N 119.808 119.808 120.088 -0.280 RESID 83 (T): HA 5.576 5.576 5.483 0.093 RESID 83 (T): CA 59.711 59.711 62.406 -2.695 RESID 83 (T): CB 68.486 68.486 71.258 -2.772 RESID 83 (T): H 8.178 8.178 7.782 0.396 RESID 84 (L): N 128.946 128.946 128.262 0.684 RESID 84 (L): HA 4.787 4.787 4.946 -0.159 RESID 84 (L): CA 50.979 50.979 53.253 -2.274 RESID 84 (L): CB 43.114 43.114 44.489 -1.375 RESID 84 (L): H 9.103 9.103 9.284 -0.181 RESID 85 (K): N 129.439 129.439 128.025 1.414 RESID 85 (K): HA 5.220 5.220 4.554 0.666 RESID 85 (K): CA 52.028 52.028 54.852 -2.824 RESID 85 (K): CB 32.656 32.656 33.892 -1.236 RESID 85 (K): H 9.336 9.336 8.712 0.624 RESID 86 (V): N 127.719 127.719 127.530 0.189 RESID 86 (V): HA 4.279 4.279 4.116 0.163 RESID 86 (V): CA 59.179 59.179 61.946 -2.767 RESID 86 (V): CB 29.826 29.826 31.894 -2.068 RESID 86 (V): H 9.122 9.122 8.307 0.815 RESID 87 (E): N 126.504 126.504 126.221 0.283 RESID 87 (E): HA 4.215 4.215 4.298 -0.083 RESID 87 (E): CA 55.427 55.427 57.784 -2.357 RESID 87 (E): CB 29.038 29.038 30.657 -1.619 RESID 87 (E): H 8.960 8.960 8.934 0.026 RESID 88 (T): N 109.146 109.146 111.055 -1.909 RESID 88 (T): HA 4.560 4.560 4.391 0.169 RESID 88 (T): CA 57.802 57.802 61.476 -3.674 RESID 88 (T): CB 69.805 69.805 70.569 -0.764 RESID 88 (T): H 7.079 7.079 7.450 -0.371 RESID 89 (G): N 102.665 102.665 112.101 -9.436 RESID 89 (G): CA 42.083 42.083 44.478 -2.395 RESID 89 (G): H 7.984 7.984 7.967 0.017 RESID 90 (S): N 118.973 118.973 115.628 3.345 RESID 90 (S): HA 4.103 4.103 4.163 -0.060 RESID 90 (S): CA 58.840 58.840 61.380 -2.541 RESID 90 (S): CB 60.079 60.079 63.353 -3.274 RESID 90 (S): H 8.854 8.854 8.814 0.040 RESID 91 (E): N 120.699 120.699 118.397 2.302 RESID 91 (E): HA 3.676 3.676 4.211 -0.535 RESID 91 (E): CA 54.571 54.571 55.107 -0.536 RESID 91 (E): CB 26.627 26.627 28.773 -2.146 RESID 91 (E): H 10.220 10.220 8.150 2.070 RESID 92 (A): N 121.411 121.411 122.913 -1.502 RESID 92 (A): HA 3.691 3.691 4.192 -0.501 RESID 92 (A): CA 50.916 50.916 53.054 -2.138 RESID 92 (A): CB 16.118 16.118 18.487 -2.369 RESID 92 (A): H 7.014 7.014 7.256 -0.242 RESID 93 (G): N 109.056 109.056 111.457 -2.401 RESID 93 (G): CA 42.601 42.601 45.686 -3.085 RESID 93 (G): H 8.706 8.706 7.808 0.898 RESID 94 (T): N 117.255 117.255 117.186 0.069 RESID 94 (T): HA 4.831 4.831 4.951 -0.120 RESID 94 (T): CA 60.491 60.491 61.942 -1.451 RESID 94 (T): CB 66.403 66.403 69.787 -3.385 RESID 94 (T): H 8.637 8.637 8.208 0.429 RESID 95 (Y): N 127.051 127.051 126.413 0.638 RESID 95 (Y): HA 4.564 4.564 5.160 -0.596 RESID 95 (Y): CA 53.889 53.889 56.531 -2.642 RESID 95 (Y): CB 39.733 39.733 43.068 -3.334 RESID 95 (Y): H 10.060 10.060 9.309 0.751 RESID 96 (K): N 119.487 119.487 120.910 -1.423 RESID 96 (K): HA 5.668 5.668 5.624 0.044 RESID 96 (K): CA 50.781 50.781 54.313 -3.532 RESID 96 (K): CB 31.840 31.840 35.941 -4.101 RESID 96 (K): H 8.960 8.960 9.372 -0.412 RESID 97 (K): N 128.866 128.866 124.761 4.105 RESID 97 (K): HA 3.701 3.701 3.721 -0.020 RESID 97 (K): CA 55.022 55.022 57.230 -2.208 RESID 97 (K): CB 30.744 30.744 32.472 -1.728 RESID 97 (K): H 8.729 8.729 8.751 -0.022 RESID 98 (Q): N 127.056 127.056 125.818 1.238 RESID 98 (Q): HA 4.244 4.244 4.400 -0.156 RESID 98 (Q): CA 52.689 52.689 55.039 -2.350 RESID 98 (Q): CB 28.065 28.065 29.425 -1.360 RESID 98 (Q): H 8.992 8.992 8.429 0.563 N HA C CA CB H RESID 3 (D): -0.260 -0.367 ----- -2.572 -1.689 -0.237 RESID 4 (W): -0.158 -0.009 ----- -3.039 -2.290 -0.155 RESID 5 (T): -0.005 0.333 ----- -4.446 -1.093 0.956 RESID 6 (E): 1.297 0.141 ----- -3.532 -1.871 -0.533 RESID 7 (L): 0.619 -0.083 ----- -3.122 -2.135 0.071 RESID 8 (N): 0.233 -0.364 ----- -2.631 -4.286 0.825 RESID 9 (S): -7.977 -0.059 ----- -3.755 -2.650 -0.599 RESID 10 (N): -0.807 0.212 ----- -2.377 -0.495 -0.066 RESID 11 (N): 1.224 -0.318 ----- -2.956 -4.410 0.909 RESID 12 (I): -1.344 0.013 ----- -5.556 -2.056 -0.566 RESID 13 (I): -2.048 -0.491 ----- -3.035 -0.932 -0.847 RESID 14 (G): 0.238 ----- ----- -3.193 ----- 0.286 RESID 15 (Y): -1.441 0.035 ----- -3.461 -2.885 0.509 RESID 16 (W): -0.838 -0.222 ----- -3.341 -3.770 0.238 RESID 17 (S): -3.420 0.713 ----- -2.602 -2.119 -0.046 RESID 18 (T): -0.451 ----- ----- ----- -1.826 0.877 RESID 19 (G): 3.679 ----- ----- -2.238 ----- 0.847 RESID 20 (I): -4.509 -0.582 ----- -2.465 -0.265 -0.221 RESID 21 (E): -0.796 -0.222 ----- -2.333 -1.629 0.169 RESID 22 (G): 2.950 ----- ----- -3.345 ----- -0.399 RESID 23 (T): 11.035 0.420 ----- -1.812 -5.185 1.284 RESID 24 (H): 1.166 -0.294 ----- -3.415 -4.474 0.028 RESID 25 (K): 0.477 0.288 ----- -3.082 -3.220 -0.018 RESID 26 (L): 3.009 0.414 ----- -1.766 -1.504 0.329 RESID 27 (L): 2.963 0.033 ----- -2.724 -2.001 0.262 RESID 28 (S): 3.785 -0.296 ----- -3.293 -3.308 0.217 RESID 29 (F): -1.908 -0.413 ----- -3.235 -3.532 -0.452 RESID 30 (D): -0.629 0.128 ----- -3.591 -1.748 0.517 RESID 31 (E): 8.870 -0.261 ----- -2.068 -2.965 0.929 RESID 32 (D): 0.531 -0.389 ----- -3.164 -3.034 0.765 RESID 33 (G): -2.896 ----- ----- -1.468 ----- -0.333 RESID 34 (T): -1.072 0.395 ----- -3.538 -1.748 0.020 RESID 35 (G): -0.267 ----- ----- -0.232 ----- -0.562 RESID 36 (S): 0.474 0.161 ----- -2.952 -2.210 -0.146 RESID 37 (F): -3.790 0.528 ----- -3.349 -1.905 0.430 RESID 38 (G): 1.776 ----- ----- -1.161 ----- -0.420 RESID 39 (I): 0.479 -0.551 ----- -2.041 -5.034 0.013 RESID 40 (Y): 3.045 -0.356 ----- -2.816 -3.275 -0.458 RESID 41 (S): -1.904 -0.242 ----- -4.356 -4.377 -0.190 RESID 42 (N): -2.567 -0.149 ----- -2.591 -3.195 0.481 RESID 43 (A): 2.120 -0.157 ----- -2.129 -3.623 0.485 RESID 44 (T): 3.193 -0.198 ----- -2.337 -2.976 0.612 RESID 45 (P): ----- -0.103 ----- -2.337 -3.608 ----- RESID 46 (I): 4.711 -0.275 ----- -2.343 -3.639 0.502 RESID 47 (S): -2.765 -0.170 ----- -2.903 -2.693 -0.166 RESID 48 (F): 1.611 0.522 ----- -2.257 -1.432 -0.220 RESID 49 (Q): -0.083 0.527 ----- -2.394 -2.828 0.158 RESID 50 (M): 3.161 0.063 ----- -2.914 -4.363 1.108 RESID 51 (F): -1.751 -0.334 ----- -2.241 -3.032 ----- RESID 52 (D): -1.602 0.621 ----- -2.869 -5.154 0.222 RESID 53 (Y): 0.794 0.673 ----- -2.762 -1.219 0.361 RESID 54 (K): -0.888 -0.351 ----- -2.273 -2.214 0.080 RESID 55 (I): 0.741 0.144 ----- -3.624 -3.526 0.321 RESID 56 (E): 1.365 0.045 ----- -4.316 -0.583 -0.149 RESID 57 (E): 7.412 -0.619 ----- -2.631 -5.297 0.741 RESID 58 (G): -4.727 ----- ----- -2.306 ----- 0.040 RESID 59 (R): 1.390 0.233 ----- -2.554 -1.380 0.217 RESID 60 (I): -0.884 -0.046 ----- -1.950 -2.351 -0.145 RESID 61 (Y): -0.504 -0.155 ----- -3.430 -0.419 0.427 RESID 62 (I): 1.525 -0.091 ----- -3.438 -3.610 -0.058 RESID 63 (Y): 0.033 0.157 ----- -4.388 -3.953 0.653 RESID 64 (D): -3.363 -0.471 ----- -2.775 -6.958 1.067 RESID 65 (V): -5.878 -0.765 ----- 0.735 -5.987 -0.179 RESID 66 (Y): 2.388 -0.518 ----- -2.874 -1.597 0.227 RESID 67 (P): ----- -0.432 ----- -3.040 0.373 ----- RESID 68 (D): 1.845 -0.107 ----- -2.283 -3.069 0.102 RESID 69 (E): -0.130 -0.167 ----- -1.918 -3.426 -0.413 RESID 70 (K): 1.690 0.089 ----- -2.748 -1.012 -0.686 RESID 71 (T): 2.156 0.125 ----- -1.653 -2.852 -0.206 RESID 72 (P): ----- 0.237 ----- -1.062 -0.771 ----- RESID 73 (Y): 1.488 -0.050 ----- -3.356 -1.474 -0.065 RESID 74 (Y): -5.872 0.317 ----- -3.300 0.748 -0.500 RESID 75 (L): -6.529 0.191 ----- -3.787 -0.209 0.484 RESID 76 (D): -1.873 0.502 ----- -4.831 -0.904 -0.860 RESID 77 (C): -0.082 0.382 ----- -2.435 -1.786 0.424 RESID 78 (K): 1.105 -0.243 ----- -2.665 -1.666 -0.033 RESID 79 (I): 1.735 0.065 ----- -2.711 -0.626 0.526 RESID 80 (S): 1.493 -0.407 ----- ----- -2.858 0.168 RESID 81 (G): 0.254 ----- ----- -0.952 ----- 0.491 RESID 82 (T): -2.729 -0.029 ----- -2.195 ----- 0.144 RESID 83 (T): -0.280 0.093 ----- -2.695 -2.772 0.396 RESID 84 (L): 0.684 -0.159 ----- -2.274 -1.375 -0.181 RESID 85 (K): 1.414 0.666 ----- -2.824 -1.236 0.624 RESID 86 (V): 0.189 0.163 ----- -2.767 -2.068 0.815 RESID 87 (E): 0.283 -0.083 ----- -2.357 -1.619 0.026 RESID 88 (T): -1.909 0.169 ----- -3.674 -0.764 -0.371 RESID 89 (G): -9.436 ----- ----- -2.395 ----- 0.017 RESID 90 (S): 3.345 -0.060 ----- -2.541 -3.274 0.040 RESID 91 (E): 2.302 -0.535 ----- -0.536 -2.146 2.070 RESID 92 (A): -1.502 -0.501 ----- -2.138 -2.369 -0.242 RESID 93 (G): -2.401 ----- ----- -3.085 ----- 0.898 RESID 94 (T): 0.069 -0.120 ----- -1.451 -3.385 0.429 RESID 95 (Y): 0.638 -0.596 ----- -2.642 -3.334 0.751 RESID 96 (K): -1.423 0.044 ----- -3.532 -4.101 -0.412 RESID 97 (K): 4.105 -0.020 ----- -2.208 -1.728 -0.022 RESID 98 (Q): 1.238 -0.156 ----- -2.350 -1.360 0.563 DATA CS_STAT_INFO N RMS: 3.043 ppm Count: 94 Average Difference: -0.071 +/- 3.059 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 86 Average Difference: 0.051 +/- 0.340 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: 2.866 ppm Count: 95 Average Difference: 2.715 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 2.899 ppm Count: 86 Average Difference: 2.516 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 93 Average Difference: -0.170 +/- 0.512 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.968 119.968 122.453 -2.485 RESID 2 (E): HA 4.009 4.009 4.297 -0.288 RESID 2 (E): CA 53.190 53.190 56.059 -2.869 RESID 2 (E): CB 27.574 27.574 30.677 -3.103 RESID 2 (E): H 8.212 8.212 8.372 -0.160 RESID 3 (D): N 122.057 122.057 123.922 -1.865 RESID 3 (D): HA 4.509 4.509 4.840 -0.331 RESID 3 (D): CA 50.691 50.691 53.454 -2.763 RESID 3 (D): CB 38.121 38.121 41.328 -3.207 RESID 3 (D): H 8.209 8.209 8.239 -0.030 RESID 4 (W): N 121.397 121.397 122.553 -1.156 RESID 4 (W): HA 4.749 4.749 5.016 -0.267 RESID 4 (W): CA 53.792 53.792 56.169 -2.377 RESID 4 (W): CB 27.994 27.994 31.422 -3.429 RESID 4 (W): H 7.614 7.614 8.359 -0.745 RESID 5 (T): N 117.669 117.669 115.184 2.485 RESID 5 (T): HA 4.733 4.733 4.512 0.221 RESID 5 (T): CA 57.170 57.170 61.539 -4.369 RESID 5 (T): CB 68.444 68.444 69.723 -1.279 RESID 5 (T): H 9.387 9.387 9.047 0.340 RESID 6 (E): N 121.359 121.359 120.489 0.870 RESID 6 (E): HA 4.283 4.283 4.175 0.108 RESID 6 (E): CA 53.743 53.743 57.342 -3.599 RESID 6 (E): CB 28.184 28.184 29.691 -1.507 RESID 6 (E): H 8.027 8.027 8.593 -0.566 RESID 7 (L): N 126.701 126.701 125.634 1.067 RESID 7 (L): HA 4.217 4.217 4.174 0.043 RESID 7 (L): CA 52.720 52.720 56.224 -3.504 RESID 7 (L): CB 40.595 40.595 42.380 -1.786 RESID 7 (L): H 8.626 8.626 8.475 0.151 RESID 8 (N): N 121.528 121.528 120.306 1.222 RESID 8 (N): HA 4.611 4.611 4.980 -0.369 RESID 8 (N): CA 49.652 49.652 52.245 -2.592 RESID 8 (N): CB 38.102 38.102 42.054 -3.952 RESID 8 (N): H 9.218 9.218 8.179 1.039 RESID 9 (S): N 109.319 109.319 116.959 -7.640 RESID 9 (S): HA 4.045 4.045 4.060 -0.015 RESID 9 (S): CA 58.381 58.381 62.512 -4.131 RESID 9 (S): CB 60.521 60.521 63.353 -2.832 RESID 9 (S): H 8.268 8.268 9.042 -0.774 RESID 10 (N): N 117.403 117.403 115.242 2.161 RESID 10 (N): HA 4.872 4.872 4.571 0.301 RESID 10 (N): CA 52.508 52.508 55.137 -2.629 RESID 10 (N): CB 37.905 37.905 38.089 -0.184 RESID 10 (N): H 8.610 8.610 8.626 -0.016 RESID 11 (N): N 119.053 119.053 117.274 1.779 RESID 11 (N): HA 4.396 4.396 4.645 -0.249 RESID 11 (N): CA 51.832 51.832 54.929 -3.097 RESID 11 (N): CB 34.355 34.355 38.764 -4.409 RESID 11 (N): H 8.614 8.614 7.631 0.983 RESID 12 (I): N 117.943 117.943 121.155 -3.212 RESID 12 (I): HA 4.185 4.185 4.141 0.044 RESID 12 (I): CA 55.309 55.309 61.300 -5.991 RESID 12 (I): CB 36.651 36.651 38.099 -1.448 RESID 12 (I): H 7.041 7.041 7.608 -0.567 RESID 13 (I): N 118.354 118.354 120.422 -2.068 RESID 13 (I): HA 3.800 3.800 4.016 -0.216 RESID 13 (I): CA 58.469 58.469 61.964 -3.495 RESID 13 (I): CB 34.584 34.584 35.111 -0.527 RESID 13 (I): H 6.635 6.635 7.501 -0.866 RESID 14 (G): N 114.150 114.150 114.546 -0.396 RESID 14 (G): CA 41.496 41.496 44.518 -3.022 RESID 14 (G): H 8.842 8.842 8.494 0.348 RESID 15 (Y): N 119.014 119.014 120.164 -1.150 RESID 15 (Y): HA 4.961 4.961 4.945 0.016 RESID 15 (Y): CA 54.499 54.499 57.110 -2.611 RESID 15 (Y): CB 38.075 38.075 39.388 -1.313 RESID 15 (Y): H 8.264 8.264 8.487 -0.223 RESID 16 (W): N 124.101 124.101 122.885 1.216 RESID 16 (W): HA 5.175 5.175 5.373 -0.198 RESID 16 (W): CA 52.970 52.970 56.447 -3.477 RESID 16 (W): CB 28.341 28.341 32.163 -3.822 RESID 16 (W): H 9.497 9.497 9.280 0.217 RESID 17 (S): N 115.863 115.863 117.541 -1.678 RESID 17 (S): HA 6.272 6.272 5.693 0.579 RESID 17 (S): CA 53.039 53.039 56.236 -3.197 RESID 17 (S): CB 63.415 63.415 65.430 -2.015 RESID 17 (S): H 9.182 9.182 9.350 -0.168 RESID 18 (T): N 119.520 119.520 116.185 3.335 RESID 18 (T): CB 67.199 67.199 69.414 -2.215 RESID 18 (T): H 8.996 8.996 8.713 0.283 RESID 19 (G): N 110.006 110.006 110.176 -0.170 RESID 19 (G): CA 42.615 42.615 45.089 -2.474 RESID 19 (G): H 8.206 8.206 7.523 0.683 RESID 20 (I): N 111.313 111.313 112.151 -0.838 RESID 20 (I): HA 3.519 3.519 3.450 0.069 RESID 20 (I): CA 57.765 57.765 60.578 -2.813 RESID 20 (I): CB 37.839 37.839 39.151 -1.312 RESID 20 (I): H 7.953 7.953 8.144 -0.191 RESID 21 (E): N 119.547 119.547 120.037 -0.490 RESID 21 (E): HA 4.463 4.463 4.631 -0.168 RESID 21 (E): CA 52.227 52.227 55.002 -2.775 RESID 21 (E): CB 29.468 29.468 31.661 -2.193 RESID 21 (E): H 7.514 7.514 7.356 0.158 RESID 22 (G): N 109.534 109.534 109.272 0.262 RESID 22 (G): CA 43.582 43.582 47.389 -3.807 RESID 22 (G): H 8.457 8.457 8.702 -0.245 RESID 23 (T): N 124.632 124.632 117.582 7.050 RESID 23 (T): HA 5.271 5.271 4.905 0.366 RESID 23 (T): CA 60.060 60.060 61.606 -1.546 RESID 23 (T): CB 65.680 65.680 70.655 -4.975 RESID 23 (T): H 8.881 8.881 7.941 0.940 RESID 24 (H): N 122.881 122.881 121.709 1.172 RESID 24 (H): HA 4.780 4.780 5.079 -0.299 RESID 24 (H): CA 50.970 50.970 54.074 -3.104 RESID 24 (H): CB 27.898 27.898 32.492 -4.594 RESID 24 (H): H 8.919 8.919 7.769 1.150 RESID 25 (K): N 119.738 119.738 118.294 1.444 RESID 25 (K): HA 5.437 5.437 5.193 0.244 RESID 25 (K): CA 52.650 52.650 55.655 -3.005 RESID 25 (K): CB 33.277 33.277 36.671 -3.394 RESID 25 (K): H 8.816 8.816 8.900 -0.084 RESID 26 (L): N 126.017 126.017 122.188 3.829 RESID 26 (L): HA 5.825 5.825 5.673 0.152 RESID 26 (L): CA 51.614 51.614 53.087 -1.472 RESID 26 (L): CB 44.544 44.544 46.379 -1.835 RESID 26 (L): H 9.420 9.420 8.952 0.468 RESID 27 (L): N 128.825 128.825 123.145 5.680 RESID 27 (L): HA 5.417 5.417 5.349 0.068 RESID 27 (L): CA 50.740 50.740 54.030 -3.290 RESID 27 (L): CB 44.569 44.569 46.910 -2.341 RESID 27 (L): H 9.475 9.475 8.926 0.549 RESID 28 (S): N 117.701 117.701 113.735 3.966 RESID 28 (S): HA 5.337 5.337 5.728 -0.391 RESID 28 (S): CA 53.530 53.530 56.942 -3.412 RESID 28 (S): CB 63.368 63.368 66.832 -3.464 RESID 28 (S): H 8.859 8.859 8.852 0.007 RESID 29 (F): N 117.319 117.319 119.300 -1.981 RESID 29 (F): HA 4.679 4.679 4.935 -0.256 RESID 29 (F): CA 54.565 54.565 57.861 -3.296 RESID 29 (F): CB 39.104 39.104 43.165 -4.061 RESID 29 (F): H 8.401 8.401 8.535 -0.134 RESID 30 (D): N 123.741 123.741 124.725 -0.984 RESID 30 (D): HA 5.217 5.217 5.015 0.202 RESID 30 (D): CA 50.408 50.408 52.803 -2.395 RESID 30 (D): CB 41.148 41.148 43.260 -2.112 RESID 30 (D): H 9.573 9.573 8.141 1.432 RESID 31 (E): N 127.123 127.123 118.232 8.891 RESID 31 (E): HA 4.127 4.127 4.268 -0.141 RESID 31 (E): CA 56.324 56.324 57.723 -1.399 RESID 31 (E): CB 27.283 27.283 30.498 -3.215 RESID 31 (E): H 9.718 9.718 8.476 1.242 RESID 32 (D): N 119.011 119.011 118.454 0.557 RESID 32 (D): HA 4.443 4.443 4.781 -0.338 RESID 32 (D): CA 50.919 50.919 53.834 -2.915 RESID 32 (D): CB 37.344 37.344 41.466 -4.122 RESID 32 (D): H 8.911 8.911 8.131 0.780 RESID 33 (G): N 106.215 106.215 108.629 -2.414 RESID 33 (G): CA 43.879 43.879 44.864 -0.985 RESID 33 (G): H 7.781 7.781 8.159 -0.378 RESID 34 (T): N 111.570 111.570 111.906 -0.336 RESID 34 (T): HA 5.474 5.474 4.581 0.893 RESID 34 (T): CA 57.389 57.389 60.390 -3.001 RESID 34 (T): CB 69.991 69.991 71.785 -1.794 RESID 34 (T): H 7.863 7.863 7.555 0.308 RESID 35 (G): N 106.781 106.781 107.655 -0.874 RESID 35 (G): CA 43.233 43.233 43.373 -0.140 RESID 35 (G): H 8.235 8.235 8.193 0.042 RESID 36 (S): N 113.807 113.807 113.091 0.716 RESID 36 (S): HA 4.659 4.659 5.113 -0.454 RESID 36 (S): CA 54.509 54.509 57.723 -3.214 RESID 36 (S): CB 64.821 64.821 67.565 -2.744 RESID 36 (S): H 8.182 8.182 8.517 -0.335 RESID 37 (F): N 120.041 120.041 123.054 -3.013 RESID 37 (F): HA 5.885 5.885 5.382 0.503 RESID 37 (F): CA 52.308 52.308 56.130 -3.822 RESID 37 (F): CB 41.174 41.174 43.327 -2.153 RESID 37 (F): H 8.829 8.829 9.019 -0.190 RESID 38 (G): N 115.263 115.263 113.524 1.739 RESID 38 (G): CA 42.092 42.092 43.316 -1.224 RESID 38 (G): H 8.936 8.936 9.479 -0.543 RESID 39 (I): N 119.791 119.791 119.974 -0.183 RESID 39 (I): HA 4.292 4.292 4.583 -0.291 RESID 39 (I): CA 58.280 58.280 60.341 -2.061 RESID 39 (I): CB 36.838 36.838 41.800 -4.962 RESID 39 (I): H 7.724 7.724 7.439 0.285 RESID 40 (Y): N 125.748 125.748 123.853 1.895 RESID 40 (Y): HA 4.742 4.742 5.249 -0.507 RESID 40 (Y): CA 53.881 53.881 56.085 -2.204 RESID 40 (Y): CB 39.894 39.894 42.461 -2.567 RESID 40 (Y): H 8.782 8.782 9.169 -0.387 RESID 41 (S): N 114.721 114.721 116.786 -2.065 RESID 41 (S): HA 4.689 4.689 5.058 -0.369 RESID 41 (S): CA 53.337 53.337 57.219 -3.882 RESID 41 (S): CB 60.205 60.205 64.530 -4.325 RESID 41 (S): H 8.708 8.708 8.850 -0.142 RESID 42 (N): N 124.063 124.063 126.386 -2.323 RESID 42 (N): HA 4.298 4.298 4.339 -0.041 RESID 42 (N): CA 54.083 54.083 57.020 -2.937 RESID 42 (N): CB 34.720 34.720 38.295 -3.575 RESID 42 (N): H 9.239 9.239 9.306 -0.067 RESID 43 (A): N 125.505 125.505 121.246 4.259 RESID 43 (A): HA 4.576 4.576 4.764 -0.188 RESID 43 (A): CA 50.170 50.170 51.954 -1.784 RESID 43 (A): CB 16.678 16.678 20.669 -3.991 RESID 43 (A): H 8.468 8.468 8.053 0.415 RESID 44 (T): N 119.056 119.056 117.071 1.985 RESID 44 (T): HA 4.550 4.550 4.871 -0.321 RESID 44 (T): CA 58.028 58.028 59.974 -1.946 RESID 44 (T): CB 68.176 68.176 70.605 -2.429 RESID 44 (T): H 8.420 8.420 8.181 0.239 RESID 45 (P): HA 3.797 3.797 4.215 -0.418 RESID 45 (P): CA 60.280 60.280 62.978 -2.698 RESID 45 (P): CB 28.488 28.488 32.138 -3.650 RESID 46 (I): N 124.607 124.607 121.359 3.248 RESID 46 (I): HA 4.023 4.023 4.315 -0.292 RESID 46 (I): CA 58.609 58.609 60.912 -2.303 RESID 46 (I): CB 35.652 35.652 38.819 -3.167 RESID 46 (I): H 8.998 8.998 8.583 0.415 RESID 47 (S): N 112.826 112.826 115.819 -2.993 RESID 47 (S): HA 4.474 4.474 4.671 -0.197 RESID 47 (S): CA 54.926 54.926 57.648 -2.722 RESID 47 (S): CB 62.419 62.419 64.959 -2.540 RESID 47 (S): H 7.439 7.439 7.401 0.038 RESID 48 (F): N 123.266 123.266 121.445 1.821 RESID 48 (F): HA 5.194 5.194 5.117 0.077 RESID 48 (F): CA 55.624 55.624 58.048 -2.424 RESID 48 (F): CB 40.000 40.000 41.533 -1.533 RESID 48 (F): H 8.238 8.238 8.333 -0.095 RESID 49 (Q): N 123.564 123.564 123.194 0.370 RESID 49 (Q): HA 4.935 4.935 4.176 0.759 RESID 49 (Q): CA 51.294 51.294 54.508 -3.214 RESID 49 (Q): CB 29.688 29.688 32.374 -2.686 RESID 49 (Q): H 8.607 8.607 8.381 0.226 RESID 50 (M): N 120.626 120.626 118.349 2.277 RESID 50 (M): HA 4.637 4.637 4.805 -0.168 RESID 50 (M): CA 51.562 51.562 54.952 -3.390 RESID 50 (M): CB 33.549 33.549 37.899 -4.350 RESID 50 (M): H 9.071 9.071 8.257 0.814 RESID 51 (F): N 112.996 112.996 114.586 -1.590 RESID 51 (F): HA 4.928 4.928 5.115 -0.187 RESID 51 (F): CA 53.899 53.899 56.270 -2.371 RESID 51 (F): CB 38.018 38.018 40.826 -2.808 RESID 52 (D): N 118.727 118.727 119.632 -0.905 RESID 52 (D): HA 5.640 5.640 4.562 1.078 RESID 52 (D): CA 50.264 50.264 51.849 -1.585 RESID 52 (D): CB 38.971 38.971 44.159 -5.188 RESID 52 (D): H 8.469 8.469 7.947 0.522 RESID 53 (Y): N 115.709 115.709 115.093 0.616 RESID 53 (Y): HA 6.351 6.351 5.596 0.755 RESID 53 (Y): CA 53.296 53.296 56.299 -3.003 RESID 53 (Y): CB 40.764 40.764 42.759 -1.995 RESID 53 (Y): H 8.725 8.725 8.181 0.544 RESID 54 (K): N 118.766 118.766 120.826 -2.060 RESID 54 (K): HA 4.445 4.445 4.835 -0.390 RESID 54 (K): CA 52.187 52.187 55.060 -2.873 RESID 54 (K): CB 34.819 34.819 35.627 -0.808 RESID 54 (K): H 8.972 8.972 8.970 0.002 RESID 55 (I): N 122.406 122.406 126.315 -3.909 RESID 55 (I): HA 4.796 4.796 4.844 -0.048 RESID 55 (I): CA 56.172 56.172 59.348 -3.176 RESID 55 (I): CB 33.404 33.404 36.189 -2.785 RESID 55 (I): H 8.832 8.832 8.773 0.059 RESID 56 (E): N 128.507 128.507 126.000 2.507 RESID 56 (E): HA 4.575 4.575 4.510 0.065 RESID 56 (E): CA 52.300 52.300 56.023 -3.723 RESID 56 (E): CB 30.432 30.432 30.853 -0.421 RESID 56 (E): H 8.787 8.787 8.683 0.104 RESID 57 (E): N 125.606 125.606 118.413 7.193 RESID 57 (E): HA 3.809 3.809 4.491 -0.682 RESID 57 (E): CA 54.254 54.254 56.750 -2.496 RESID 57 (E): CB 25.445 25.445 30.705 -5.260 RESID 57 (E): H 9.296 9.296 8.530 0.766 RESID 58 (G): N 103.913 103.913 107.798 -3.885 RESID 58 (G): CA 43.401 43.401 45.579 -2.178 RESID 58 (G): H 8.267 8.267 8.609 -0.342 RESID 59 (R): N 119.125 119.125 117.683 1.442 RESID 59 (R): HA 4.787 4.787 4.677 0.110 RESID 59 (R): CA 51.812 51.812 54.190 -2.378 RESID 59 (R): CB 32.023 32.023 34.246 -2.223 RESID 59 (R): H 7.840 7.840 7.560 0.280 RESID 60 (I): N 118.464 118.464 120.988 -2.524 RESID 60 (I): HA 4.409 4.409 4.590 -0.181 RESID 60 (I): CA 58.461 58.461 60.755 -2.294 RESID 60 (I): CB 36.943 36.943 39.014 -2.071 RESID 60 (I): H 8.150 8.150 8.726 -0.576 RESID 61 (Y): N 130.267 130.267 130.513 -0.246 RESID 61 (Y): HA 4.399 4.399 4.663 -0.264 RESID 61 (Y): CA 53.435 53.435 57.479 -4.044 RESID 61 (Y): CB 37.443 37.443 39.487 -2.044 RESID 61 (Y): H 9.304 9.304 9.058 0.246 RESID 62 (I): N 129.152 129.152 126.660 2.492 RESID 62 (I): HA 4.035 4.035 4.316 -0.281 RESID 62 (I): CA 55.538 55.538 58.408 -2.870 RESID 62 (I): CB 33.654 33.654 38.381 -4.727 RESID 62 (I): H 8.326 8.326 7.996 0.330 RESID 63 (Y): N 119.836 119.836 119.630 0.206 RESID 63 (Y): HA 4.563 4.563 4.623 -0.060 RESID 63 (Y): CA 52.035 52.035 56.948 -4.913 RESID 63 (Y): CB 36.267 36.267 40.349 -4.082 RESID 63 (Y): H 8.397 8.397 8.425 -0.028 RESID 64 (D): N 117.747 117.747 122.299 -4.552 RESID 64 (D): HA 4.270 4.270 4.747 -0.477 RESID 64 (D): CA 51.384 51.384 53.566 -2.183 RESID 64 (D): CB 35.510 35.510 41.703 -6.193 RESID 64 (D): H 8.570 8.570 7.846 0.724 RESID 65 (V): N 117.619 117.619 123.600 -5.981 RESID 65 (V): HA 4.329 4.329 4.792 -0.463 RESID 65 (V): CA 61.015 61.015 60.349 0.666 RESID 65 (V): CB 29.350 29.350 34.426 -5.076 RESID 65 (V): H 8.116 8.116 8.288 -0.172 RESID 66 (Y): N 127.317 127.317 125.392 1.925 RESID 66 (Y): HA 4.567 4.567 4.960 -0.393 RESID 66 (Y): CA 53.116 53.116 55.879 -2.763 RESID 66 (Y): CB 39.090 39.090 40.776 -1.685 RESID 66 (Y): H 8.911 8.911 8.636 0.275 RESID 67 (P): HA 3.778 3.778 4.332 -0.554 RESID 67 (P): CA 60.736 60.736 63.371 -2.635 RESID 67 (P): CB 32.039 32.039 31.820 0.219 RESID 68 (D): N 122.446 122.446 121.330 1.116 RESID 68 (D): HA 4.595 4.595 4.690 -0.095 RESID 68 (D): CA 51.405 51.405 53.115 -1.710 RESID 68 (D): CB 37.732 37.732 41.308 -3.576 RESID 68 (D): H 8.017 8.017 7.987 0.030 RESID 69 (E): N 121.842 121.842 122.782 -0.940 RESID 69 (E): HA 4.167 4.167 4.270 -0.103 RESID 69 (E): CA 54.191 54.191 56.098 -1.907 RESID 69 (E): CB 27.200 27.200 30.593 -3.393 RESID 69 (E): H 8.109 8.109 8.502 -0.393 RESID 70 (K): N 121.975 121.975 122.027 -0.052 RESID 70 (K): HA 4.532 4.532 4.440 0.092 RESID 70 (K): CA 52.097 52.097 55.001 -2.904 RESID 70 (K): CB 33.247 33.247 34.361 -1.114 RESID 70 (K): H 7.646 7.646 8.222 -0.576 RESID 71 (T): N 120.177 120.177 116.207 3.970 RESID 71 (T): HA 4.386 4.386 4.397 -0.011 RESID 71 (T): CA 58.759 58.759 59.726 -0.967 RESID 71 (T): CB 66.724 66.724 69.371 -2.647 RESID 71 (T): H 8.258 8.258 8.318 -0.060 RESID 72 (P): HA 4.389 4.389 4.147 0.242 RESID 72 (P): CA 61.688 61.688 62.772 -1.084 RESID 72 (P): CB 31.440 31.440 32.167 -0.727 RESID 73 (Y): N 118.747 118.747 117.739 1.008 RESID 73 (Y): HA 4.857 4.857 4.686 0.171 RESID 73 (Y): CA 52.643 52.643 55.757 -3.114 RESID 73 (Y): CB 37.470 37.470 39.469 -1.999 RESID 73 (Y): H 7.988 7.988 7.102 0.886 RESID 74 (Y): N 114.692 114.692 120.694 -6.002 RESID 74 (Y): HA 5.548 5.548 5.046 0.502 RESID 74 (Y): CA 53.855 53.855 57.907 -4.052 RESID 74 (Y): CB 39.316 39.316 38.914 0.402 RESID 74 (Y): H 8.370 8.370 8.604 -0.234 RESID 75 (L): N 120.717 120.717 126.505 -5.788 RESID 75 (L): HA 4.456 4.456 4.581 -0.125 RESID 75 (L): CA 50.648 50.648 54.114 -3.466 RESID 75 (L): CB 41.979 41.979 43.440 -1.461 RESID 75 (L): H 9.467 9.467 9.072 0.395 RESID 76 (D): N 123.675 123.675 124.052 -0.377 RESID 76 (D): HA 5.041 5.041 4.786 0.255 RESID 76 (D): CA 51.324 51.324 54.568 -3.244 RESID 76 (D): CB 39.376 39.376 41.017 -1.641 RESID 76 (D): H 7.825 7.825 8.782 -0.957 RESID 77 (C): N 118.147 118.147 119.464 -1.317 RESID 77 (C): HA 5.514 5.514 5.373 0.141 RESID 77 (C): CA 53.205 53.205 55.622 -2.417 RESID 77 (C): CB 30.347 30.347 32.113 -1.766 RESID 77 (C): H 8.504 8.504 8.531 -0.027 RESID 78 (K): N 119.791 119.791 117.527 2.264 RESID 78 (K): HA 4.398 4.398 4.480 -0.082 RESID 78 (K): CA 52.033 52.033 54.651 -2.618 RESID 78 (K): CB 33.618 33.618 35.824 -2.206 RESID 78 (K): H 8.483 8.483 8.338 0.145 RESID 79 (I): N 122.179 122.179 118.543 3.636 RESID 79 (I): HA 5.410 5.410 4.757 0.653 RESID 79 (I): CA 56.581 56.581 59.142 -2.561 RESID 79 (I): CB 41.302 41.302 41.699 -0.397 RESID 79 (I): H 8.923 8.923 8.514 0.409 RESID 80 (S): N 122.640 122.640 119.583 3.057 RESID 80 (S): HA 4.760 4.760 4.966 -0.206 RESID 80 (S): CB 62.504 62.504 64.661 -2.157 RESID 80 (S): H 9.150 9.150 9.413 -0.263 RESID 81 (G): N 111.781 111.781 107.992 3.789 RESID 81 (G): CA 44.910 44.910 46.278 -1.368 RESID 81 (G): H 8.832 8.832 8.510 0.322 RESID 82 (T): N 110.902 110.902 111.226 -0.324 RESID 82 (T): HA 4.541 4.541 4.533 0.008 RESID 82 (T): CA 58.833 58.833 62.308 -3.475 RESID 82 (T): H 8.284 8.284 8.062 0.222 RESID 83 (T): N 119.808 119.808 119.801 0.007 RESID 83 (T): HA 5.576 5.576 5.171 0.405 RESID 83 (T): CA 59.711 59.711 61.853 -2.142 RESID 83 (T): CB 68.486 68.486 70.392 -1.906 RESID 83 (T): H 8.178 8.178 8.013 0.165 RESID 84 (L): N 128.946 128.946 129.049 -0.103 RESID 84 (L): HA 4.787 4.787 4.060 0.727 RESID 84 (L): CA 50.979 50.979 54.126 -3.147 RESID 84 (L): CB 43.114 43.114 42.764 0.350 RESID 84 (L): H 9.103 9.103 9.265 -0.162 RESID 85 (K): N 129.439 129.439 128.405 1.034 RESID 85 (K): HA 5.220 5.220 4.674 0.546 RESID 85 (K): CA 52.028 52.028 54.717 -2.689 RESID 85 (K): CB 32.656 32.656 32.269 0.387 RESID 85 (K): H 9.336 9.336 8.591 0.745 RESID 86 (V): N 127.719 127.719 127.759 -0.040 RESID 86 (V): HA 4.279 4.279 3.916 0.363 RESID 86 (V): CA 59.179 59.179 63.073 -3.894 RESID 86 (V): CB 29.826 29.826 31.257 -1.431 RESID 86 (V): H 9.122 9.122 8.249 0.873 RESID 87 (E): N 126.504 126.504 127.438 -0.934 RESID 87 (E): HA 4.215 4.215 4.458 -0.243 RESID 87 (E): CA 55.427 55.427 57.151 -1.724 RESID 87 (E): CB 29.038 29.038 30.962 -1.925 RESID 87 (E): H 8.960 8.960 9.040 -0.080 RESID 88 (T): N 109.146 109.146 112.342 -3.196 RESID 88 (T): HA 4.560 4.560 4.505 0.055 RESID 88 (T): CA 57.802 57.802 61.153 -3.351 RESID 88 (T): CB 69.805 69.805 70.812 -1.007 RESID 88 (T): H 7.079 7.079 7.590 -0.511 RESID 89 (G): N 102.665 102.665 110.106 -7.441 RESID 89 (G): CA 42.083 42.083 44.626 -2.543 RESID 89 (G): H 7.984 7.984 8.071 -0.087 RESID 90 (S): N 118.973 118.973 115.160 3.813 RESID 90 (S): HA 4.103 4.103 4.274 -0.171 RESID 90 (S): CA 58.840 58.840 60.328 -1.488 RESID 90 (S): CB 60.079 60.079 63.404 -3.325 RESID 90 (S): H 8.854 8.854 8.867 -0.013 RESID 91 (E): N 120.699 120.699 118.233 2.466 RESID 91 (E): HA 3.676 3.676 4.215 -0.539 RESID 91 (E): CA 54.571 54.571 54.877 -0.306 RESID 91 (E): CB 26.627 26.627 28.229 -1.602 RESID 91 (E): H 10.220 10.220 8.349 1.871 RESID 92 (A): N 121.411 121.411 123.512 -2.101 RESID 92 (A): HA 3.691 3.691 4.233 -0.542 RESID 92 (A): CA 50.916 50.916 53.214 -2.297 RESID 92 (A): CB 16.118 16.118 18.291 -2.173 RESID 92 (A): H 7.014 7.014 7.209 -0.195 RESID 93 (G): N 109.056 109.056 111.539 -2.483 RESID 93 (G): CA 42.601 42.601 45.433 -2.832 RESID 93 (G): H 8.706 8.706 7.791 0.915 RESID 94 (T): N 117.255 117.255 114.282 2.973 RESID 94 (T): HA 4.831 4.831 5.289 -0.458 RESID 94 (T): CA 60.491 60.491 60.358 0.133 RESID 94 (T): CB 66.403 66.403 69.340 -2.937 RESID 94 (T): H 8.637 8.637 8.251 0.386 RESID 95 (Y): N 127.051 127.051 126.236 0.815 RESID 95 (Y): HA 4.564 4.564 5.157 -0.593 RESID 95 (Y): CA 53.889 53.889 56.635 -2.745 RESID 95 (Y): CB 39.733 39.733 41.752 -2.019 RESID 95 (Y): H 10.060 10.060 9.235 0.825 RESID 96 (K): N 119.487 119.487 124.534 -5.047 RESID 96 (K): HA 5.668 5.668 5.004 0.664 RESID 96 (K): CA 50.781 50.781 55.032 -4.251 RESID 96 (K): CB 31.840 31.840 33.211 -1.371 RESID 96 (K): H 8.960 8.960 9.144 -0.184 RESID 97 (K): N 128.866 128.866 126.432 2.434 RESID 97 (K): HA 3.701 3.701 3.865 -0.164 RESID 97 (K): CA 55.022 55.022 57.038 -2.016 RESID 97 (K): CB 30.744 30.744 32.535 -1.791 RESID 97 (K): H 8.729 8.729 8.757 -0.028 RESID 98 (Q): N 127.056 127.056 127.169 -0.113 RESID 98 (Q): HA 4.244 4.244 4.478 -0.234 RESID 98 (Q): CA 52.689 52.689 54.817 -2.128 RESID 98 (Q): CB 28.065 28.065 28.697 -0.632 RESID 98 (Q): H 8.992 8.992 8.208 0.784 N HA C CA CB H RESID 3 (D): -1.865 -0.331 ----- -2.763 -3.207 -0.030 RESID 4 (W): -1.156 -0.267 ----- -2.377 -3.429 -0.745 RESID 5 (T): 2.485 0.221 ----- -4.369 -1.279 0.340 RESID 6 (E): 0.870 0.108 ----- -3.599 -1.507 -0.566 RESID 7 (L): 1.067 0.043 ----- -3.504 -1.786 0.151 RESID 8 (N): 1.222 -0.369 ----- -2.592 -3.952 1.039 RESID 9 (S): -7.640 -0.015 ----- -4.131 -2.832 -0.774 RESID 10 (N): 2.161 0.301 ----- -2.629 -0.184 -0.016 RESID 11 (N): 1.779 -0.249 ----- -3.097 -4.409 0.983 RESID 12 (I): -3.212 0.044 ----- -5.991 -1.448 -0.567 RESID 13 (I): -2.068 -0.216 ----- -3.495 -0.527 -0.866 RESID 14 (G): -0.396 ----- ----- -3.022 ----- 0.348 RESID 15 (Y): -1.150 0.016 ----- -2.611 -1.313 -0.223 RESID 16 (W): 1.216 -0.198 ----- -3.477 -3.822 0.217 RESID 17 (S): -1.678 0.579 ----- -3.197 -2.015 -0.168 RESID 18 (T): 3.335 ----- ----- ----- -2.215 0.283 RESID 19 (G): -0.170 ----- ----- -2.474 ----- 0.683 RESID 20 (I): -0.838 0.069 ----- -2.813 -1.312 -0.191 RESID 21 (E): -0.490 -0.168 ----- -2.775 -2.193 0.158 RESID 22 (G): 0.262 ----- ----- -3.807 ----- -0.245 RESID 23 (T): 7.050 0.366 ----- -1.546 -4.975 0.940 RESID 24 (H): 1.172 -0.299 ----- -3.104 -4.594 1.150 RESID 25 (K): 1.444 0.244 ----- -3.005 -3.394 -0.084 RESID 26 (L): 3.829 0.152 ----- -1.472 -1.835 0.468 RESID 27 (L): 5.680 0.068 ----- -3.290 -2.341 0.549 RESID 28 (S): 3.966 -0.391 ----- -3.412 -3.464 0.007 RESID 29 (F): -1.981 -0.256 ----- -3.296 -4.061 -0.134 RESID 30 (D): -0.984 0.202 ----- -2.395 -2.112 1.432 RESID 31 (E): 8.891 -0.141 ----- -1.399 -3.215 1.242 RESID 32 (D): 0.557 -0.338 ----- -2.915 -4.122 0.780 RESID 33 (G): -2.414 ----- ----- -0.985 ----- -0.378 RESID 34 (T): -0.336 0.893 ----- -3.001 -1.794 0.308 RESID 35 (G): -0.874 ----- ----- -0.140 ----- 0.042 RESID 36 (S): 0.716 -0.454 ----- -3.214 -2.744 -0.335 RESID 37 (F): -3.013 0.503 ----- -3.822 -2.153 -0.190 RESID 38 (G): 1.739 ----- ----- -1.224 ----- -0.543 RESID 39 (I): -0.183 -0.291 ----- -2.061 -4.962 0.285 RESID 40 (Y): 1.895 -0.507 ----- -2.204 -2.567 -0.387 RESID 41 (S): -2.065 -0.369 ----- -3.882 -4.325 -0.142 RESID 42 (N): -2.323 -0.041 ----- -2.937 -3.575 -0.067 RESID 43 (A): 4.259 -0.188 ----- -1.784 -3.991 0.415 RESID 44 (T): 1.985 -0.321 ----- -1.946 -2.429 0.239 RESID 45 (P): ----- -0.418 ----- -2.698 -3.650 ----- RESID 46 (I): 3.248 -0.292 ----- -2.303 -3.167 0.415 RESID 47 (S): -2.993 -0.197 ----- -2.722 -2.540 0.038 RESID 48 (F): 1.821 0.077 ----- -2.424 -1.533 -0.095 RESID 49 (Q): 0.370 0.759 ----- -3.214 -2.686 0.226 RESID 50 (M): 2.277 -0.168 ----- -3.390 -4.350 0.814 RESID 51 (F): -1.590 -0.187 ----- -2.371 -2.808 ----- RESID 52 (D): -0.905 1.078 ----- -1.585 -5.188 0.522 RESID 53 (Y): 0.616 0.755 ----- -3.003 -1.995 0.544 RESID 54 (K): -2.060 -0.390 ----- -2.873 -0.808 0.002 RESID 55 (I): -3.909 -0.048 ----- -3.176 -2.785 0.059 RESID 56 (E): 2.507 0.065 ----- -3.723 -0.421 0.104 RESID 57 (E): 7.193 -0.682 ----- -2.496 -5.260 0.766 RESID 58 (G): -3.885 ----- ----- -2.178 ----- -0.342 RESID 59 (R): 1.442 0.110 ----- -2.378 -2.223 0.280 RESID 60 (I): -2.524 -0.181 ----- -2.294 -2.071 -0.576 RESID 61 (Y): -0.246 -0.264 ----- -4.044 -2.044 0.246 RESID 62 (I): 2.492 -0.281 ----- -2.870 -4.727 0.330 RESID 63 (Y): 0.206 -0.060 ----- -4.913 -4.082 -0.028 RESID 64 (D): -4.552 -0.477 ----- -2.183 -6.193 0.724 RESID 65 (V): -5.981 -0.463 ----- 0.666 -5.076 -0.172 RESID 66 (Y): 1.925 -0.393 ----- -2.763 -1.685 0.275 RESID 67 (P): ----- -0.554 ----- -2.635 0.219 ----- RESID 68 (D): 1.116 -0.095 ----- -1.710 -3.576 0.030 RESID 69 (E): -0.940 -0.103 ----- -1.907 -3.393 -0.393 RESID 70 (K): -0.052 0.092 ----- -2.904 -1.114 -0.576 RESID 71 (T): 3.970 -0.011 ----- -0.967 -2.647 -0.060 RESID 72 (P): ----- 0.242 ----- -1.084 -0.727 ----- RESID 73 (Y): 1.008 0.171 ----- -3.114 -1.999 0.886 RESID 74 (Y): -6.002 0.502 ----- -4.052 0.402 -0.234 RESID 75 (L): -5.788 -0.125 ----- -3.466 -1.461 0.395 RESID 76 (D): -0.377 0.255 ----- -3.244 -1.641 -0.957 RESID 77 (C): -1.317 0.141 ----- -2.417 -1.766 -0.027 RESID 78 (K): 2.264 -0.082 ----- -2.618 -2.206 0.145 RESID 79 (I): 3.636 0.653 ----- -2.561 -0.397 0.409 RESID 80 (S): 3.057 -0.206 ----- ----- -2.157 -0.263 RESID 81 (G): 3.789 ----- ----- -1.368 ----- 0.322 RESID 82 (T): -0.324 0.008 ----- -3.475 ----- 0.222 RESID 83 (T): 0.007 0.405 ----- -2.142 -1.906 0.165 RESID 84 (L): -0.103 0.727 ----- -3.147 0.350 -0.162 RESID 85 (K): 1.034 0.546 ----- -2.689 0.387 0.745 RESID 86 (V): -0.040 0.363 ----- -3.894 -1.431 0.873 RESID 87 (E): -0.934 -0.243 ----- -1.724 -1.925 -0.080 RESID 88 (T): -3.196 0.055 ----- -3.351 -1.007 -0.511 RESID 89 (G): -7.441 ----- ----- -2.543 ----- -0.087 RESID 90 (S): 3.813 -0.171 ----- -1.488 -3.325 -0.013 RESID 91 (E): 2.466 -0.539 ----- -0.306 -1.602 1.871 RESID 92 (A): -2.101 -0.542 ----- -2.297 -2.173 -0.195 RESID 93 (G): -2.483 ----- ----- -2.832 ----- 0.915 RESID 94 (T): 2.973 -0.458 ----- 0.133 -2.937 0.386 RESID 95 (Y): 0.815 -0.593 ----- -2.745 -2.019 0.825 RESID 96 (K): -5.047 0.664 ----- -4.251 -1.371 -0.184 RESID 97 (K): 2.434 -0.164 ----- -2.016 -1.791 -0.028 RESID 98 (Q): -0.113 -0.234 ----- -2.128 -0.632 0.784 DATA CS_STAT_INFO N RMS: 2.999 ppm Count: 94 Average Difference: -0.126 +/- 3.013 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 86 Average Difference: 0.033 +/- 0.372 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: 2.850 ppm Count: 95 Average Difference: 2.658 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 2.848 ppm Count: 86 Average Difference: 2.469 +/- 1.427 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 93 Average Difference: -0.157 +/- 0.523 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.968 119.968 120.973 -1.005 RESID 2 (E): HA 4.009 4.009 4.688 -0.679 RESID 2 (E): CA 53.190 53.190 56.404 -3.214 RESID 2 (E): CB 27.574 27.574 30.173 -2.599 RESID 2 (E): H 8.212 8.212 8.442 -0.230 RESID 3 (D): N 122.057 122.057 123.477 -1.420 RESID 3 (D): HA 4.509 4.509 4.867 -0.358 RESID 3 (D): CA 50.691 50.691 53.117 -2.426 RESID 3 (D): CB 38.121 38.121 39.694 -1.573 RESID 3 (D): H 8.209 8.209 8.493 -0.284 RESID 4 (W): N 121.397 121.397 121.569 -0.172 RESID 4 (W): HA 4.749 4.749 4.626 0.123 RESID 4 (W): CA 53.792 53.792 57.196 -3.404 RESID 4 (W): CB 27.994 27.994 29.966 -1.972 RESID 4 (W): H 7.614 7.614 7.665 -0.051 RESID 5 (T): N 117.669 117.669 117.307 0.362 RESID 5 (T): HA 4.733 4.733 4.376 0.357 RESID 5 (T): CA 57.170 57.170 61.560 -4.390 RESID 5 (T): CB 68.444 68.444 69.427 -0.983 RESID 5 (T): H 9.387 9.387 8.407 0.980 RESID 6 (E): N 121.359 121.359 120.114 1.245 RESID 6 (E): HA 4.283 4.283 4.222 0.061 RESID 6 (E): CA 53.743 53.743 57.059 -3.316 RESID 6 (E): CB 28.184 28.184 29.867 -1.683 RESID 6 (E): H 8.027 8.027 8.572 -0.545 RESID 7 (L): N 126.701 126.701 125.631 1.070 RESID 7 (L): HA 4.217 4.217 4.399 -0.182 RESID 7 (L): CA 52.720 52.720 55.468 -2.748 RESID 7 (L): CB 40.595 40.595 42.866 -2.271 RESID 7 (L): H 8.626 8.626 8.578 0.048 RESID 8 (N): N 121.528 121.528 121.509 0.019 RESID 8 (N): HA 4.611 4.611 4.966 -0.355 RESID 8 (N): CA 49.652 49.652 52.597 -2.946 RESID 8 (N): CB 38.102 38.102 42.442 -4.340 RESID 8 (N): H 9.218 9.218 8.376 0.842 RESID 9 (S): N 109.319 109.319 117.779 -8.460 RESID 9 (S): HA 4.045 4.045 4.272 -0.227 RESID 9 (S): CA 58.381 58.381 62.115 -3.735 RESID 9 (S): CB 60.521 60.521 63.458 -2.937 RESID 9 (S): H 8.268 8.268 9.030 -0.762 RESID 10 (N): N 117.403 117.403 116.400 1.003 RESID 10 (N): HA 4.872 4.872 4.633 0.239 RESID 10 (N): CA 52.508 52.508 55.311 -2.803 RESID 10 (N): CB 37.905 37.905 38.152 -0.247 RESID 10 (N): H 8.610 8.610 8.637 -0.027 RESID 11 (N): N 119.053 119.053 118.421 0.632 RESID 11 (N): HA 4.396 4.396 4.710 -0.314 RESID 11 (N): CA 51.832 51.832 54.940 -3.108 RESID 11 (N): CB 34.355 34.355 38.977 -4.622 RESID 11 (N): H 8.614 8.614 7.894 0.720 RESID 12 (I): N 117.943 117.943 120.331 -2.388 RESID 12 (I): HA 4.185 4.185 4.329 -0.144 RESID 12 (I): CA 55.309 55.309 60.577 -5.268 RESID 12 (I): CB 36.651 36.651 37.078 -0.427 RESID 12 (I): H 7.041 7.041 7.469 -0.428 RESID 13 (I): N 118.354 118.354 121.887 -3.533 RESID 13 (I): HA 3.800 3.800 4.896 -1.096 RESID 13 (I): CA 58.469 58.469 58.007 0.462 RESID 13 (I): CB 34.584 34.584 38.003 -3.419 RESID 13 (I): H 6.635 6.635 7.607 -0.972 RESID 14 (G): N 114.150 114.150 114.769 -0.619 RESID 14 (G): CA 41.496 41.496 45.025 -3.529 RESID 14 (G): H 8.842 8.842 8.963 -0.120 RESID 15 (Y): N 119.014 119.014 118.889 0.125 RESID 15 (Y): HA 4.961 4.961 4.822 0.139 RESID 15 (Y): CA 54.499 54.499 57.621 -3.122 RESID 15 (Y): CB 38.075 38.075 40.543 -2.468 RESID 15 (Y): H 8.264 8.264 8.175 0.089 RESID 16 (W): N 124.101 124.101 118.027 6.074 RESID 16 (W): HA 5.175 5.175 5.441 -0.266 RESID 16 (W): CA 52.970 52.970 56.390 -3.420 RESID 16 (W): CB 28.341 28.341 33.984 -5.643 RESID 16 (W): H 9.497 9.497 8.843 0.654 RESID 17 (S): N 115.863 115.863 114.906 0.957 RESID 17 (S): HA 6.272 6.272 5.644 0.628 RESID 17 (S): CA 53.039 53.039 55.774 -2.735 RESID 17 (S): CB 63.415 63.415 65.581 -2.166 RESID 17 (S): H 9.182 9.182 9.206 -0.024 RESID 18 (T): N 119.520 119.520 117.681 1.839 RESID 18 (T): CB 67.199 67.199 69.599 -2.400 RESID 18 (T): H 8.996 8.996 8.851 0.145 RESID 19 (G): N 110.006 110.006 108.572 1.434 RESID 19 (G): CA 42.615 42.615 44.878 -2.263 RESID 19 (G): H 8.206 8.206 7.408 0.798 RESID 20 (I): N 111.313 111.313 114.946 -3.633 RESID 20 (I): HA 3.519 3.519 3.733 -0.214 RESID 20 (I): CA 57.765 57.765 60.278 -2.513 RESID 20 (I): CB 37.839 37.839 38.894 -1.055 RESID 20 (I): H 7.953 7.953 8.167 -0.214 RESID 21 (E): N 119.547 119.547 119.660 -0.113 RESID 21 (E): HA 4.463 4.463 4.667 -0.204 RESID 21 (E): CA 52.227 52.227 55.063 -2.837 RESID 21 (E): CB 29.468 29.468 31.493 -2.025 RESID 21 (E): H 7.514 7.514 7.651 -0.137 RESID 22 (G): N 109.534 109.534 112.487 -2.953 RESID 22 (G): CA 43.582 43.582 45.463 -1.881 RESID 22 (G): H 8.457 8.457 8.676 -0.219 RESID 23 (T): N 124.632 124.632 119.635 4.997 RESID 23 (T): HA 5.271 5.271 4.678 0.593 RESID 23 (T): CA 60.060 60.060 62.856 -2.796 RESID 23 (T): CB 65.680 65.680 67.225 -1.545 RESID 23 (T): H 8.881 8.881 8.377 0.504 RESID 24 (H): N 122.881 122.881 123.326 -0.445 RESID 24 (H): HA 4.780 4.780 5.045 -0.265 RESID 24 (H): CA 50.970 50.970 53.661 -2.691 RESID 24 (H): CB 27.898 27.898 31.621 -3.723 RESID 24 (H): H 8.919 8.919 8.008 0.911 RESID 25 (K): N 119.738 119.738 120.091 -0.353 RESID 25 (K): HA 5.437 5.437 4.658 0.779 RESID 25 (K): CA 52.650 52.650 55.789 -3.139 RESID 25 (K): CB 33.277 33.277 35.117 -1.840 RESID 25 (K): H 8.816 8.816 8.922 -0.106 RESID 26 (L): N 126.017 126.017 126.942 -0.925 RESID 26 (L): HA 5.825 5.825 5.306 0.519 RESID 26 (L): CA 51.614 51.614 53.091 -1.477 RESID 26 (L): CB 44.544 44.544 43.849 0.695 RESID 26 (L): H 9.420 9.420 8.995 0.425 RESID 27 (L): N 128.825 128.825 127.055 1.770 RESID 27 (L): HA 5.417 5.417 4.921 0.496 RESID 27 (L): CA 50.740 50.740 54.161 -3.421 RESID 27 (L): CB 44.569 44.569 44.555 0.014 RESID 27 (L): H 9.475 9.475 8.119 1.356 RESID 28 (S): N 117.701 117.701 113.445 4.256 RESID 28 (S): HA 5.337 5.337 5.055 0.282 RESID 28 (S): CA 53.530 53.530 56.222 -2.692 RESID 28 (S): CB 63.368 63.368 65.132 -1.764 RESID 28 (S): H 8.859 8.859 7.904 0.955 RESID 29 (F): N 117.319 117.319 119.298 -1.979 RESID 29 (F): HA 4.679 4.679 4.682 -0.003 RESID 29 (F): CA 54.565 54.565 57.625 -3.060 RESID 29 (F): CB 39.104 39.104 42.973 -3.869 RESID 29 (F): H 8.401 8.401 8.509 -0.108 RESID 30 (D): N 123.741 123.741 123.670 0.071 RESID 30 (D): HA 5.217 5.217 5.142 0.075 RESID 30 (D): CA 50.408 50.408 53.622 -3.214 RESID 30 (D): CB 41.148 41.148 43.783 -2.635 RESID 30 (D): H 9.573 9.573 8.530 1.043 RESID 31 (E): N 127.123 127.123 120.420 6.703 RESID 31 (E): HA 4.127 4.127 4.224 -0.097 RESID 31 (E): CA 56.324 56.324 58.824 -2.500 RESID 31 (E): CB 27.283 27.283 30.203 -2.920 RESID 31 (E): H 9.718 9.718 8.963 0.755 RESID 32 (D): N 119.011 119.011 115.476 3.535 RESID 32 (D): HA 4.443 4.443 4.680 -0.237 RESID 32 (D): CA 50.919 50.919 53.535 -2.615 RESID 32 (D): CB 37.344 37.344 40.108 -2.764 RESID 32 (D): H 8.911 8.911 8.044 0.867 RESID 33 (G): N 106.215 106.215 109.902 -3.687 RESID 33 (G): CA 43.879 43.879 45.128 -1.249 RESID 33 (G): H 7.781 7.781 7.638 0.143 RESID 34 (T): N 111.570 111.570 111.898 -0.328 RESID 34 (T): HA 5.474 5.474 4.560 0.914 RESID 34 (T): CA 57.389 57.389 60.839 -3.450 RESID 34 (T): CB 69.991 69.991 71.581 -1.590 RESID 34 (T): H 7.863 7.863 7.748 0.115 RESID 35 (G): N 106.781 106.781 107.286 -0.505 RESID 35 (G): CA 43.233 43.233 42.488 0.745 RESID 35 (G): H 8.235 8.235 8.655 -0.420 RESID 36 (S): N 113.807 113.807 113.681 0.126 RESID 36 (S): HA 4.659 4.659 4.798 -0.139 RESID 36 (S): CA 54.509 54.509 56.169 -1.660 RESID 36 (S): CB 64.821 64.821 65.631 -0.810 RESID 36 (S): H 8.182 8.182 8.097 0.085 RESID 37 (F): N 120.041 120.041 123.526 -3.485 RESID 37 (F): HA 5.885 5.885 5.095 0.790 RESID 37 (F): CA 52.308 52.308 56.231 -3.923 RESID 37 (F): CB 41.174 41.174 43.172 -1.998 RESID 37 (F): H 8.829 8.829 8.427 0.402 RESID 38 (G): N 115.263 115.263 115.498 -0.235 RESID 38 (G): CA 42.092 42.092 43.776 -1.684 RESID 38 (G): H 8.936 8.936 9.111 -0.175 RESID 39 (I): N 119.791 119.791 125.643 -5.852 RESID 39 (I): HA 4.292 4.292 4.340 -0.048 RESID 39 (I): CA 58.280 58.280 61.639 -3.358 RESID 39 (I): CB 36.838 36.838 38.410 -1.572 RESID 39 (I): H 7.724 7.724 8.243 -0.519 RESID 40 (Y): N 125.748 125.748 125.921 -0.173 RESID 40 (Y): HA 4.742 4.742 5.079 -0.337 RESID 40 (Y): CA 53.881 53.881 56.444 -2.563 RESID 40 (Y): CB 39.894 39.894 42.275 -2.381 RESID 40 (Y): H 8.782 8.782 9.071 -0.289 RESID 41 (S): N 114.721 114.721 115.660 -0.939 RESID 41 (S): HA 4.689 4.689 4.897 -0.208 RESID 41 (S): CA 53.337 53.337 57.124 -3.787 RESID 41 (S): CB 60.205 60.205 63.899 -3.694 RESID 41 (S): H 8.708 8.708 8.776 -0.068 RESID 42 (N): N 124.063 124.063 126.537 -2.474 RESID 42 (N): HA 4.298 4.298 4.395 -0.097 RESID 42 (N): CA 54.083 54.083 56.534 -2.451 RESID 42 (N): CB 34.720 34.720 37.734 -3.014 RESID 42 (N): H 9.239 9.239 9.261 -0.022 RESID 43 (A): N 125.505 125.505 123.257 2.248 RESID 43 (A): HA 4.576 4.576 4.690 -0.114 RESID 43 (A): CA 50.170 50.170 52.683 -2.513 RESID 43 (A): CB 16.678 16.678 20.035 -3.357 RESID 43 (A): H 8.468 8.468 8.120 0.348 RESID 44 (T): N 119.056 119.056 115.983 3.073 RESID 44 (T): HA 4.550 4.550 4.788 -0.238 RESID 44 (T): CA 58.028 58.028 60.173 -2.145 RESID 44 (T): CB 68.176 68.176 70.853 -2.676 RESID 44 (T): H 8.420 8.420 7.775 0.645 RESID 45 (P): HA 3.797 3.797 3.933 -0.136 RESID 45 (P): CA 60.280 60.280 63.080 -2.800 RESID 45 (P): CB 28.488 28.488 31.642 -3.154 RESID 46 (I): N 124.607 124.607 122.323 2.284 RESID 46 (I): HA 4.023 4.023 4.317 -0.294 RESID 46 (I): CA 58.609 58.609 60.756 -2.147 RESID 46 (I): CB 35.652 35.652 38.402 -2.750 RESID 46 (I): H 8.998 8.998 8.426 0.572 RESID 47 (S): N 112.826 112.826 115.675 -2.849 RESID 47 (S): HA 4.474 4.474 4.654 -0.180 RESID 47 (S): CA 54.926 54.926 57.480 -2.554 RESID 47 (S): CB 62.419 62.419 65.070 -2.651 RESID 47 (S): H 7.439 7.439 7.546 -0.107 RESID 48 (F): N 123.266 123.266 120.792 2.474 RESID 48 (F): HA 5.194 5.194 4.667 0.527 RESID 48 (F): CA 55.624 55.624 58.315 -2.691 RESID 48 (F): CB 40.000 40.000 40.798 -0.798 RESID 48 (F): H 8.238 8.238 8.301 -0.063 RESID 49 (Q): N 123.564 123.564 124.928 -1.364 RESID 49 (Q): HA 4.935 4.935 4.570 0.365 RESID 49 (Q): CA 51.294 51.294 54.408 -3.114 RESID 49 (Q): CB 29.688 29.688 32.697 -3.009 RESID 49 (Q): H 8.607 8.607 8.568 0.039 RESID 50 (M): N 120.626 120.626 118.224 2.402 RESID 50 (M): HA 4.637 4.637 4.959 -0.322 RESID 50 (M): CA 51.562 51.562 54.705 -3.143 RESID 50 (M): CB 33.549 33.549 37.572 -4.022 RESID 50 (M): H 9.071 9.071 8.323 0.748 RESID 51 (F): N 112.996 112.996 114.691 -1.695 RESID 51 (F): HA 4.928 4.928 5.052 -0.124 RESID 51 (F): CA 53.899 53.899 56.649 -2.750 RESID 51 (F): CB 38.018 38.018 40.800 -2.782 RESID 52 (D): N 118.727 118.727 120.678 -1.951 RESID 52 (D): HA 5.640 5.640 4.878 0.762 RESID 52 (D): CA 50.264 50.264 55.193 -4.929 RESID 52 (D): CB 38.971 38.971 43.638 -4.667 RESID 52 (D): H 8.469 8.469 8.174 0.295 RESID 53 (Y): N 115.709 115.709 114.700 1.009 RESID 53 (Y): HA 6.351 6.351 5.821 0.530 RESID 53 (Y): CA 53.296 53.296 56.250 -2.954 RESID 53 (Y): CB 40.764 40.764 42.039 -1.275 RESID 53 (Y): H 8.725 8.725 8.253 0.472 RESID 54 (K): N 118.766 118.766 118.692 0.074 RESID 54 (K): HA 4.445 4.445 4.662 -0.217 RESID 54 (K): CA 52.187 52.187 54.314 -2.127 RESID 54 (K): CB 34.819 34.819 37.535 -2.716 RESID 54 (K): H 8.972 8.972 8.715 0.257 RESID 55 (I): N 122.406 122.406 122.853 -0.447 RESID 55 (I): HA 4.796 4.796 5.142 -0.346 RESID 55 (I): CA 56.172 56.172 59.466 -3.294 RESID 55 (I): CB 33.404 33.404 36.671 -3.267 RESID 55 (I): H 8.832 8.832 8.719 0.113 RESID 56 (E): N 128.507 128.507 126.533 1.974 RESID 56 (E): HA 4.575 4.575 4.550 0.025 RESID 56 (E): CA 52.300 52.300 56.247 -3.947 RESID 56 (E): CB 30.432 30.432 30.909 -0.477 RESID 56 (E): H 8.787 8.787 9.071 -0.284 RESID 57 (E): N 125.606 125.606 118.111 7.495 RESID 57 (E): HA 3.809 3.809 4.468 -0.659 RESID 57 (E): CA 54.254 54.254 56.700 -2.446 RESID 57 (E): CB 25.445 25.445 30.226 -4.781 RESID 57 (E): H 9.296 9.296 8.386 0.910 RESID 58 (G): N 103.913 103.913 107.310 -3.397 RESID 58 (G): CA 43.401 43.401 46.088 -2.687 RESID 58 (G): H 8.267 8.267 8.336 -0.069 RESID 59 (R): N 119.125 119.125 117.273 1.852 RESID 59 (R): HA 4.787 4.787 4.601 0.186 RESID 59 (R): CA 51.812 51.812 54.499 -2.687 RESID 59 (R): CB 32.023 32.023 33.993 -1.970 RESID 59 (R): H 7.840 7.840 7.594 0.246 RESID 60 (I): N 118.464 118.464 119.955 -1.491 RESID 60 (I): HA 4.409 4.409 4.682 -0.273 RESID 60 (I): CA 58.461 58.461 60.692 -2.231 RESID 60 (I): CB 36.943 36.943 38.855 -1.911 RESID 60 (I): H 8.150 8.150 8.309 -0.159 RESID 61 (Y): N 130.267 130.267 130.450 -0.183 RESID 61 (Y): HA 4.399 4.399 4.418 -0.019 RESID 61 (Y): CA 53.435 53.435 56.564 -3.129 RESID 61 (Y): CB 37.443 37.443 39.041 -1.598 RESID 61 (Y): H 9.304 9.304 9.190 0.114 RESID 62 (I): N 129.152 129.152 127.716 1.436 RESID 62 (I): HA 4.035 4.035 4.301 -0.266 RESID 62 (I): CA 55.538 55.538 58.488 -2.950 RESID 62 (I): CB 33.654 33.654 38.138 -4.484 RESID 62 (I): H 8.326 8.326 8.595 -0.269 RESID 63 (Y): N 119.836 119.836 120.740 -0.904 RESID 63 (Y): HA 4.563 4.563 4.520 0.043 RESID 63 (Y): CA 52.035 52.035 56.274 -4.239 RESID 63 (Y): CB 36.267 36.267 39.841 -3.574 RESID 63 (Y): H 8.397 8.397 8.378 0.019 RESID 64 (D): N 117.747 117.747 120.733 -2.986 RESID 64 (D): HA 4.270 4.270 4.706 -0.436 RESID 64 (D): CA 51.384 51.384 54.363 -2.979 RESID 64 (D): CB 35.510 35.510 42.910 -7.400 RESID 64 (D): H 8.570 8.570 7.765 0.805 RESID 65 (V): N 117.619 117.619 122.738 -5.119 RESID 65 (V): HA 4.329 4.329 4.966 -0.637 RESID 65 (V): CA 61.015 61.015 60.863 0.152 RESID 65 (V): CB 29.350 29.350 35.234 -5.884 RESID 65 (V): H 8.116 8.116 8.125 -0.009 RESID 66 (Y): N 127.317 127.317 124.353 2.964 RESID 66 (Y): HA 4.567 4.567 5.155 -0.588 RESID 66 (Y): CA 53.116 53.116 55.816 -2.700 RESID 66 (Y): CB 39.090 39.090 40.199 -1.109 RESID 66 (Y): H 8.911 8.911 8.776 0.135 RESID 67 (P): HA 3.778 3.778 4.105 -0.327 RESID 67 (P): CA 60.736 60.736 63.597 -2.861 RESID 67 (P): CB 32.039 32.039 31.615 0.424 RESID 68 (D): N 122.446 122.446 119.644 2.802 RESID 68 (D): HA 4.595 4.595 4.706 -0.111 RESID 68 (D): CA 51.405 51.405 53.509 -2.104 RESID 68 (D): CB 37.732 37.732 42.211 -4.479 RESID 68 (D): H 8.017 8.017 7.704 0.313 RESID 69 (E): N 121.842 121.842 121.087 0.755 RESID 69 (E): HA 4.167 4.167 4.588 -0.421 RESID 69 (E): CA 54.191 54.191 55.676 -1.485 RESID 69 (E): CB 27.200 27.200 30.885 -3.685 RESID 69 (E): H 8.109 8.109 8.499 -0.390 RESID 70 (K): N 121.975 121.975 123.995 -2.020 RESID 70 (K): HA 4.532 4.532 4.554 -0.022 RESID 70 (K): CA 52.097 52.097 54.388 -2.291 RESID 70 (K): CB 33.247 33.247 33.465 -0.218 RESID 70 (K): H 7.646 7.646 8.212 -0.566 RESID 71 (T): N 120.177 120.177 118.214 1.963 RESID 71 (T): HA 4.386 4.386 4.251 0.135 RESID 71 (T): CA 58.759 58.759 61.151 -2.392 RESID 71 (T): CB 66.724 66.724 69.444 -2.720 RESID 71 (T): H 8.258 8.258 8.422 -0.164 RESID 72 (P): HA 4.389 4.389 4.300 0.089 RESID 72 (P): CA 61.688 61.688 62.823 -1.135 RESID 72 (P): CB 31.440 31.440 32.468 -1.028 RESID 73 (Y): N 118.747 118.747 115.564 3.183 RESID 73 (Y): HA 4.857 4.857 4.897 -0.040 RESID 73 (Y): CA 52.643 52.643 56.156 -3.513 RESID 73 (Y): CB 37.470 37.470 38.958 -1.488 RESID 73 (Y): H 7.988 7.988 7.954 0.034 RESID 74 (Y): N 114.692 114.692 118.387 -3.695 RESID 74 (Y): HA 5.548 5.548 5.758 -0.210 RESID 74 (Y): CA 53.855 53.855 57.056 -3.201 RESID 74 (Y): CB 39.316 39.316 41.077 -1.761 RESID 74 (Y): H 8.370 8.370 8.611 -0.241 RESID 75 (L): N 120.717 120.717 123.897 -3.180 RESID 75 (L): HA 4.456 4.456 4.755 -0.299 RESID 75 (L): CA 50.648 50.648 53.590 -2.942 RESID 75 (L): CB 41.979 41.979 45.243 -3.264 RESID 75 (L): H 9.467 9.467 9.084 0.383 RESID 76 (D): N 123.675 123.675 122.609 1.066 RESID 76 (D): HA 5.041 5.041 4.738 0.303 RESID 76 (D): CA 51.324 51.324 53.921 -2.597 RESID 76 (D): CB 39.376 39.376 41.087 -1.711 RESID 76 (D): H 7.825 7.825 8.711 -0.886 RESID 77 (C): N 118.147 118.147 118.319 -0.172 RESID 77 (C): HA 5.514 5.514 5.221 0.293 RESID 77 (C): CA 53.205 53.205 56.015 -2.810 RESID 77 (C): CB 30.347 30.347 31.983 -1.636 RESID 77 (C): H 8.504 8.504 8.469 0.035 RESID 78 (K): N 119.791 119.791 117.897 1.894 RESID 78 (K): HA 4.398 4.398 4.619 -0.221 RESID 78 (K): CA 52.033 52.033 54.891 -2.858 RESID 78 (K): CB 33.618 33.618 35.670 -2.052 RESID 78 (K): H 8.483 8.483 8.342 0.141 RESID 79 (I): N 122.179 122.179 121.015 1.164 RESID 79 (I): HA 5.410 5.410 5.148 0.262 RESID 79 (I): CA 56.581 56.581 59.516 -2.935 RESID 79 (I): CB 41.302 41.302 42.090 -0.788 RESID 79 (I): H 8.923 8.923 9.047 -0.124 RESID 80 (S): N 122.640 122.640 118.615 4.025 RESID 80 (S): HA 4.760 4.760 5.126 -0.366 RESID 80 (S): CB 62.504 62.504 64.226 -1.722 RESID 80 (S): H 9.150 9.150 8.649 0.501 RESID 81 (G): N 111.781 111.781 110.063 1.718 RESID 81 (G): CA 44.910 44.910 45.560 -0.650 RESID 81 (G): H 8.832 8.832 8.235 0.597 RESID 82 (T): N 110.902 110.902 115.133 -4.231 RESID 82 (T): HA 4.541 4.541 4.531 0.010 RESID 82 (T): CA 58.833 58.833 61.914 -3.081 RESID 82 (T): H 8.284 8.284 8.329 -0.045 RESID 83 (T): N 119.808 119.808 119.333 0.475 RESID 83 (T): HA 5.576 5.576 5.271 0.305 RESID 83 (T): CA 59.711 59.711 61.928 -2.217 RESID 83 (T): CB 68.486 68.486 70.747 -2.261 RESID 83 (T): H 8.178 8.178 7.944 0.234 RESID 84 (L): N 128.946 128.946 126.665 2.281 RESID 84 (L): HA 4.787 4.787 4.738 0.049 RESID 84 (L): CA 50.979 50.979 53.187 -2.208 RESID 84 (L): CB 43.114 43.114 44.579 -1.465 RESID 84 (L): H 9.103 9.103 8.471 0.632 RESID 85 (K): N 129.439 129.439 126.705 2.734 RESID 85 (K): HA 5.220 5.220 4.669 0.551 RESID 85 (K): CA 52.028 52.028 54.488 -2.460 RESID 85 (K): CB 32.656 32.656 32.902 -0.246 RESID 85 (K): H 9.336 9.336 8.832 0.504 RESID 86 (V): N 127.719 127.719 128.012 -0.293 RESID 86 (V): HA 4.279 4.279 3.810 0.469 RESID 86 (V): CA 59.179 59.179 63.207 -4.028 RESID 86 (V): CB 29.826 29.826 31.274 -1.448 RESID 86 (V): H 9.122 9.122 8.217 0.905 RESID 87 (E): N 126.504 126.504 128.494 -1.990 RESID 87 (E): HA 4.215 4.215 4.232 -0.017 RESID 87 (E): CA 55.427 55.427 58.149 -2.722 RESID 87 (E): CB 29.038 29.038 30.404 -1.366 RESID 87 (E): H 8.960 8.960 8.873 0.087 RESID 88 (T): N 109.146 109.146 111.664 -2.518 RESID 88 (T): HA 4.560 4.560 4.468 0.092 RESID 88 (T): CA 57.802 57.802 61.192 -3.390 RESID 88 (T): CB 69.805 69.805 71.467 -1.662 RESID 88 (T): H 7.079 7.079 7.541 -0.462 RESID 89 (G): N 102.665 102.665 111.044 -8.379 RESID 89 (G): CA 42.083 42.083 44.803 -2.720 RESID 89 (G): H 7.984 7.984 8.010 -0.026 RESID 90 (S): N 118.973 118.973 116.131 2.842 RESID 90 (S): HA 4.103 4.103 4.209 -0.106 RESID 90 (S): CA 58.840 58.840 60.333 -1.492 RESID 90 (S): CB 60.079 60.079 63.298 -3.219 RESID 90 (S): H 8.854 8.854 8.826 0.028 RESID 91 (E): N 120.699 120.699 118.620 2.079 RESID 91 (E): HA 3.676 3.676 4.332 -0.656 RESID 91 (E): CA 54.571 54.571 55.569 -0.999 RESID 91 (E): CB 26.627 26.627 29.101 -2.474 RESID 91 (E): H 10.220 10.220 8.104 2.116 RESID 92 (A): N 121.411 121.411 123.487 -2.076 RESID 92 (A): HA 3.691 3.691 4.170 -0.479 RESID 92 (A): CA 50.916 50.916 53.746 -2.830 RESID 92 (A): CB 16.118 16.118 17.890 -1.772 RESID 92 (A): H 7.014 7.014 7.426 -0.412 RESID 93 (G): N 109.056 109.056 111.986 -2.930 RESID 93 (G): CA 42.601 42.601 45.780 -3.179 RESID 93 (G): H 8.706 8.706 7.867 0.839 RESID 94 (T): N 117.255 117.255 113.615 3.640 RESID 94 (T): HA 4.831 4.831 5.206 -0.375 RESID 94 (T): CA 60.491 60.491 60.097 0.394 RESID 94 (T): CB 66.403 66.403 69.683 -3.280 RESID 94 (T): H 8.637 8.637 8.066 0.571 RESID 95 (Y): N 127.051 127.051 125.026 2.025 RESID 95 (Y): HA 4.564 4.564 5.512 -0.948 RESID 95 (Y): CA 53.889 53.889 56.391 -2.502 RESID 95 (Y): CB 39.733 39.733 43.035 -3.302 RESID 95 (Y): H 10.060 10.060 9.052 1.008 RESID 96 (K): N 119.487 119.487 120.370 -0.883 RESID 96 (K): HA 5.668 5.668 5.551 0.117 RESID 96 (K): CA 50.781 50.781 53.828 -3.047 RESID 96 (K): CB 31.840 31.840 35.052 -3.212 RESID 96 (K): H 8.960 8.960 9.492 -0.532 RESID 97 (K): N 128.866 128.866 126.039 2.827 RESID 97 (K): HA 3.701 3.701 3.614 0.087 RESID 97 (K): CA 55.022 55.022 56.968 -1.946 RESID 97 (K): CB 30.744 30.744 32.893 -2.149 RESID 97 (K): H 8.729 8.729 8.735 -0.006 RESID 98 (Q): N 127.056 127.056 122.276 4.780 RESID 98 (Q): HA 4.244 4.244 4.587 -0.343 RESID 98 (Q): CA 52.689 52.689 54.675 -1.986 RESID 98 (Q): CB 28.065 28.065 31.729 -3.664 RESID 98 (Q): H 8.992 8.992 8.299 0.693 N HA C CA CB H RESID 3 (D): -1.420 -0.358 ----- -2.426 -1.573 -0.284 RESID 4 (W): -0.172 0.123 ----- -3.404 -1.972 -0.051 RESID 5 (T): 0.362 0.357 ----- -4.390 -0.983 0.980 RESID 6 (E): 1.245 0.061 ----- -3.316 -1.683 -0.545 RESID 7 (L): 1.070 -0.182 ----- -2.748 -2.271 0.048 RESID 8 (N): 0.019 -0.355 ----- -2.946 -4.340 0.842 RESID 9 (S): -8.460 -0.227 ----- -3.735 -2.937 -0.762 RESID 10 (N): 1.003 0.239 ----- -2.803 -0.247 -0.027 RESID 11 (N): 0.632 -0.314 ----- -3.108 -4.622 0.720 RESID 12 (I): -2.388 -0.144 ----- -5.268 -0.427 -0.428 RESID 13 (I): -3.533 -1.096 ----- 0.462 -3.419 -0.972 RESID 14 (G): -0.619 ----- ----- -3.529 ----- -0.120 RESID 15 (Y): 0.125 0.139 ----- -3.122 -2.468 0.089 RESID 16 (W): 6.074 -0.266 ----- -3.420 -5.643 0.654 RESID 17 (S): 0.957 0.628 ----- -2.735 -2.166 -0.024 RESID 18 (T): 1.839 ----- ----- ----- -2.400 0.145 RESID 19 (G): 1.434 ----- ----- -2.263 ----- 0.798 RESID 20 (I): -3.633 -0.214 ----- -2.513 -1.055 -0.214 RESID 21 (E): -0.113 -0.204 ----- -2.837 -2.025 -0.137 RESID 22 (G): -2.953 ----- ----- -1.881 ----- -0.219 RESID 23 (T): 4.997 0.593 ----- -2.796 -1.545 0.504 RESID 24 (H): -0.445 -0.265 ----- -2.691 -3.723 0.911 RESID 25 (K): -0.353 0.779 ----- -3.139 -1.840 -0.106 RESID 26 (L): -0.925 0.519 ----- -1.477 0.695 0.425 RESID 27 (L): 1.770 0.496 ----- -3.421 0.014 1.356 RESID 28 (S): 4.256 0.282 ----- -2.692 -1.764 0.955 RESID 29 (F): -1.979 -0.003 ----- -3.060 -3.869 -0.108 RESID 30 (D): 0.071 0.075 ----- -3.214 -2.635 1.043 RESID 31 (E): 6.703 -0.097 ----- -2.500 -2.920 0.755 RESID 32 (D): 3.535 -0.237 ----- -2.615 -2.764 0.867 RESID 33 (G): -3.687 ----- ----- -1.249 ----- 0.143 RESID 34 (T): -0.328 0.914 ----- -3.450 -1.590 0.115 RESID 35 (G): -0.505 ----- ----- 0.745 ----- -0.420 RESID 36 (S): 0.126 -0.139 ----- -1.660 -0.810 0.085 RESID 37 (F): -3.485 0.790 ----- -3.923 -1.998 0.402 RESID 38 (G): -0.235 ----- ----- -1.684 ----- -0.175 RESID 39 (I): -5.852 -0.048 ----- -3.358 -1.572 -0.519 RESID 40 (Y): -0.173 -0.337 ----- -2.563 -2.381 -0.289 RESID 41 (S): -0.939 -0.208 ----- -3.787 -3.694 -0.068 RESID 42 (N): -2.474 -0.097 ----- -2.451 -3.014 -0.022 RESID 43 (A): 2.248 -0.114 ----- -2.513 -3.357 0.348 RESID 44 (T): 3.073 -0.238 ----- -2.145 -2.676 0.645 RESID 45 (P): ----- -0.136 ----- -2.800 -3.154 ----- RESID 46 (I): 2.284 -0.294 ----- -2.147 -2.750 0.572 RESID 47 (S): -2.849 -0.180 ----- -2.554 -2.651 -0.107 RESID 48 (F): 2.474 0.527 ----- -2.691 -0.798 -0.063 RESID 49 (Q): -1.364 0.365 ----- -3.114 -3.009 0.039 RESID 50 (M): 2.402 -0.322 ----- -3.143 -4.022 0.748 RESID 51 (F): -1.695 -0.124 ----- -2.750 -2.782 ----- RESID 52 (D): -1.951 0.762 ----- -4.929 -4.667 0.295 RESID 53 (Y): 1.009 0.530 ----- -2.954 -1.275 0.472 RESID 54 (K): 0.074 -0.217 ----- -2.127 -2.716 0.257 RESID 55 (I): -0.447 -0.346 ----- -3.294 -3.267 0.113 RESID 56 (E): 1.974 0.025 ----- -3.947 -0.477 -0.284 RESID 57 (E): 7.495 -0.659 ----- -2.446 -4.781 0.910 RESID 58 (G): -3.397 ----- ----- -2.687 ----- -0.069 RESID 59 (R): 1.852 0.186 ----- -2.687 -1.970 0.246 RESID 60 (I): -1.491 -0.273 ----- -2.231 -1.911 -0.159 RESID 61 (Y): -0.183 -0.019 ----- -3.129 -1.598 0.114 RESID 62 (I): 1.436 -0.266 ----- -2.950 -4.484 -0.269 RESID 63 (Y): -0.904 0.043 ----- -4.239 -3.574 0.019 RESID 64 (D): -2.986 -0.436 ----- -2.979 -7.400 0.805 RESID 65 (V): -5.119 -0.637 ----- 0.152 -5.884 -0.009 RESID 66 (Y): 2.964 -0.588 ----- -2.700 -1.109 0.135 RESID 67 (P): ----- -0.327 ----- -2.861 0.424 ----- RESID 68 (D): 2.802 -0.111 ----- -2.104 -4.479 0.313 RESID 69 (E): 0.755 -0.421 ----- -1.485 -3.685 -0.390 RESID 70 (K): -2.020 -0.022 ----- -2.291 -0.218 -0.566 RESID 71 (T): 1.963 0.135 ----- -2.392 -2.720 -0.164 RESID 72 (P): ----- 0.089 ----- -1.135 -1.028 ----- RESID 73 (Y): 3.183 -0.040 ----- -3.513 -1.488 0.034 RESID 74 (Y): -3.695 -0.210 ----- -3.201 -1.761 -0.241 RESID 75 (L): -3.180 -0.299 ----- -2.942 -3.264 0.383 RESID 76 (D): 1.066 0.303 ----- -2.597 -1.711 -0.886 RESID 77 (C): -0.172 0.293 ----- -2.810 -1.636 0.035 RESID 78 (K): 1.894 -0.221 ----- -2.858 -2.052 0.141 RESID 79 (I): 1.164 0.262 ----- -2.935 -0.788 -0.124 RESID 80 (S): 4.025 -0.366 ----- ----- -1.722 0.501 RESID 81 (G): 1.718 ----- ----- -0.650 ----- 0.597 RESID 82 (T): -4.231 0.010 ----- -3.081 ----- -0.045 RESID 83 (T): 0.475 0.305 ----- -2.217 -2.261 0.234 RESID 84 (L): 2.281 0.049 ----- -2.208 -1.465 0.632 RESID 85 (K): 2.734 0.551 ----- -2.460 -0.246 0.504 RESID 86 (V): -0.293 0.469 ----- -4.028 -1.448 0.905 RESID 87 (E): -1.990 -0.017 ----- -2.722 -1.366 0.087 RESID 88 (T): -2.518 0.092 ----- -3.390 -1.662 -0.462 RESID 89 (G): -8.379 ----- ----- -2.720 ----- -0.026 RESID 90 (S): 2.842 -0.106 ----- -1.492 -3.219 0.028 RESID 91 (E): 2.079 -0.656 ----- -0.999 -2.474 2.116 RESID 92 (A): -2.076 -0.479 ----- -2.830 -1.772 -0.412 RESID 93 (G): -2.930 ----- ----- -3.179 ----- 0.839 RESID 94 (T): 3.640 -0.375 ----- 0.394 -3.280 0.571 RESID 95 (Y): 2.025 -0.948 ----- -2.502 -3.302 1.008 RESID 96 (K): -0.883 0.117 ----- -3.047 -3.212 -0.532 RESID 97 (K): 2.827 0.087 ----- -1.946 -2.149 -0.006 RESID 98 (Q): 4.780 -0.343 ----- -1.986 -3.664 0.693 DATA CS_STAT_INFO N RMS: 2.869 ppm Count: 94 Average Difference: -0.078 +/- 2.883 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 86 Average Difference: 0.047 +/- 0.387 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: 2.827 ppm Count: 95 Average Difference: 2.646 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 2.783 ppm Count: 86 Average Difference: 2.398 +/- 1.420 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 93 Average Difference: -0.179 +/- 0.519 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.968 119.968 119.968 0.000 RESID 2 (E): HA 4.009 4.009 4.509 -0.500 RESID 2 (E): CA 53.190 53.190 55.745 -2.555 RESID 2 (E): CB 27.574 27.574 32.424 -4.850 RESID 2 (E): H 8.212 8.212 8.531 -0.319 RESID 3 (D): N 122.057 122.057 121.852 0.205 RESID 3 (D): HA 4.509 4.509 4.879 -0.370 RESID 3 (D): CA 50.691 50.691 53.295 -2.604 RESID 3 (D): CB 38.121 38.121 39.732 -1.611 RESID 3 (D): H 8.209 8.209 8.497 -0.288 RESID 4 (W): N 121.397 121.397 120.941 0.456 RESID 4 (W): HA 4.749 4.749 4.629 0.120 RESID 4 (W): CA 53.792 53.792 57.204 -3.412 RESID 4 (W): CB 27.994 27.994 30.029 -2.035 RESID 4 (W): H 7.614 7.614 7.566 0.048 RESID 5 (T): N 117.669 117.669 116.393 1.276 RESID 5 (T): HA 4.733 4.733 4.357 0.376 RESID 5 (T): CA 57.170 57.170 61.789 -4.619 RESID 5 (T): CB 68.444 68.444 69.671 -1.228 RESID 5 (T): H 9.387 9.387 8.514 0.873 RESID 6 (E): N 121.359 121.359 119.517 1.842 RESID 6 (E): HA 4.283 4.283 4.199 0.084 RESID 6 (E): CA 53.743 53.743 57.100 -3.357 RESID 6 (E): CB 28.184 28.184 29.783 -1.599 RESID 6 (E): H 8.027 8.027 8.649 -0.622 RESID 7 (L): N 126.701 126.701 126.605 0.096 RESID 7 (L): HA 4.217 4.217 4.334 -0.117 RESID 7 (L): CA 52.720 52.720 55.575 -2.855 RESID 7 (L): CB 40.595 40.595 42.544 -1.949 RESID 7 (L): H 8.626 8.626 8.495 0.131 RESID 8 (N): N 121.528 121.528 123.235 -1.707 RESID 8 (N): HA 4.611 4.611 5.005 -0.394 RESID 8 (N): CA 49.652 49.652 52.435 -2.783 RESID 8 (N): CB 38.102 38.102 42.488 -4.386 RESID 8 (N): H 9.218 9.218 8.529 0.689 RESID 9 (S): N 109.319 109.319 117.597 -8.278 RESID 9 (S): HA 4.045 4.045 4.214 -0.169 RESID 9 (S): CA 58.381 58.381 62.151 -3.771 RESID 9 (S): CB 60.521 60.521 63.394 -2.873 RESID 9 (S): H 8.268 8.268 8.970 -0.702 RESID 10 (N): N 117.403 117.403 117.389 0.014 RESID 10 (N): HA 4.872 4.872 4.659 0.213 RESID 10 (N): CA 52.508 52.508 55.385 -2.877 RESID 10 (N): CB 37.905 37.905 37.864 0.041 RESID 10 (N): H 8.610 8.610 8.753 -0.143 RESID 11 (N): N 119.053 119.053 118.700 0.353 RESID 11 (N): HA 4.396 4.396 4.569 -0.173 RESID 11 (N): CA 51.832 51.832 55.400 -3.568 RESID 11 (N): CB 34.355 34.355 38.570 -4.215 RESID 11 (N): H 8.614 8.614 7.879 0.735 RESID 12 (I): N 117.943 117.943 117.786 0.157 RESID 12 (I): HA 4.185 4.185 4.241 -0.056 RESID 12 (I): CA 55.309 55.309 60.722 -5.413 RESID 12 (I): CB 36.651 36.651 38.488 -1.837 RESID 12 (I): H 7.041 7.041 7.299 -0.258 RESID 13 (I): N 118.354 118.354 121.108 -2.754 RESID 13 (I): HA 3.800 3.800 4.194 -0.394 RESID 13 (I): CA 58.469 58.469 60.733 -2.264 RESID 13 (I): CB 34.584 34.584 35.240 -0.656 RESID 13 (I): H 6.635 6.635 7.276 -0.641 RESID 14 (G): N 114.150 114.150 114.891 -0.741 RESID 14 (G): CA 41.496 41.496 45.023 -3.527 RESID 14 (G): H 8.842 8.842 8.389 0.453 RESID 15 (Y): N 119.014 119.014 119.077 -0.063 RESID 15 (Y): HA 4.961 4.961 5.223 -0.262 RESID 15 (Y): CA 54.499 54.499 56.784 -2.285 RESID 15 (Y): CB 38.075 38.075 40.646 -2.571 RESID 15 (Y): H 8.264 8.264 8.438 -0.174 RESID 16 (W): N 124.101 124.101 120.189 3.912 RESID 16 (W): HA 5.175 5.175 5.554 -0.379 RESID 16 (W): CA 52.970 52.970 56.036 -3.066 RESID 16 (W): CB 28.341 28.341 33.872 -5.531 RESID 16 (W): H 9.497 9.497 8.969 0.528 RESID 17 (S): N 115.863 115.863 113.015 2.848 RESID 17 (S): HA 6.272 6.272 5.210 1.062 RESID 17 (S): CA 53.039 53.039 57.831 -4.792 RESID 17 (S): CB 63.415 63.415 64.961 -1.546 RESID 17 (S): H 9.182 9.182 8.852 0.330 RESID 18 (T): N 119.520 119.520 116.898 2.622 RESID 18 (T): CB 67.199 67.199 69.561 -2.362 RESID 18 (T): H 8.996 8.996 8.530 0.466 RESID 19 (G): N 110.006 110.006 110.911 -0.905 RESID 19 (G): CA 42.615 42.615 45.624 -3.009 RESID 19 (G): H 8.206 8.206 7.728 0.478 RESID 20 (I): N 111.313 111.313 112.976 -1.663 RESID 20 (I): HA 3.519 3.519 3.652 -0.133 RESID 20 (I): CA 57.765 57.765 60.284 -2.519 RESID 20 (I): CB 37.839 37.839 39.701 -1.862 RESID 20 (I): H 7.953 7.953 8.130 -0.177 RESID 21 (E): N 119.547 119.547 119.310 0.237 RESID 21 (E): HA 4.463 4.463 4.613 -0.150 RESID 21 (E): CA 52.227 52.227 54.910 -2.683 RESID 21 (E): CB 29.468 29.468 31.529 -2.061 RESID 21 (E): H 7.514 7.514 7.459 0.055 RESID 22 (G): N 109.534 109.534 108.851 0.683 RESID 22 (G): CA 43.582 43.582 47.097 -3.515 RESID 22 (G): H 8.457 8.457 8.750 -0.293 RESID 23 (T): N 124.632 124.632 118.707 5.925 RESID 23 (T): HA 5.271 5.271 5.006 0.265 RESID 23 (T): CA 60.060 60.060 61.373 -1.312 RESID 23 (T): CB 65.680 65.680 71.130 -5.450 RESID 23 (T): H 8.881 8.881 8.259 0.622 RESID 24 (H): N 122.881 122.881 123.159 -0.278 RESID 24 (H): HA 4.780 4.780 5.160 -0.380 RESID 24 (H): CA 50.970 50.970 54.070 -3.100 RESID 24 (H): CB 27.898 27.898 32.575 -4.677 RESID 24 (H): H 8.919 8.919 9.213 -0.294 RESID 25 (K): N 119.738 119.738 117.076 2.662 RESID 25 (K): HA 5.437 5.437 5.229 0.208 RESID 25 (K): CA 52.650 52.650 55.306 -2.656 RESID 25 (K): CB 33.277 33.277 36.461 -3.184 RESID 25 (K): H 8.816 8.816 8.713 0.103 RESID 26 (L): N 126.017 126.017 121.879 4.138 RESID 26 (L): HA 5.825 5.825 4.978 0.847 RESID 26 (L): CA 51.614 51.614 53.516 -1.902 RESID 26 (L): CB 44.544 44.544 45.784 -1.240 RESID 26 (L): H 9.420 9.420 8.760 0.660 RESID 27 (L): N 128.825 128.825 127.135 1.690 RESID 27 (L): HA 5.417 5.417 5.460 -0.043 RESID 27 (L): CA 50.740 50.740 53.961 -3.221 RESID 27 (L): CB 44.569 44.569 46.113 -1.544 RESID 27 (L): H 9.475 9.475 8.856 0.619 RESID 28 (S): N 117.701 117.701 117.885 -0.184 RESID 28 (S): HA 5.337 5.337 5.337 -0.000 RESID 28 (S): CA 53.530 53.530 57.568 -4.038 RESID 28 (S): CB 63.368 63.368 65.497 -2.129 RESID 28 (S): H 8.859 8.859 8.407 0.452 RESID 29 (F): N 117.319 117.319 123.165 -5.846 RESID 29 (F): HA 4.679 4.679 4.916 -0.237 RESID 29 (F): CA 54.565 54.565 56.892 -2.328 RESID 29 (F): CB 39.104 39.104 41.057 -1.953 RESID 29 (F): H 8.401 8.401 9.453 -1.052 RESID 30 (D): N 123.741 123.741 126.075 -2.334 RESID 30 (D): HA 5.217 5.217 4.741 0.476 RESID 30 (D): CA 50.408 50.408 53.971 -3.563 RESID 30 (D): CB 41.148 41.148 41.724 -0.576 RESID 30 (D): H 9.573 9.573 8.462 1.111 RESID 31 (E): N 127.123 127.123 120.771 6.352 RESID 31 (E): HA 4.127 4.127 4.228 -0.101 RESID 31 (E): CA 56.324 56.324 58.897 -2.572 RESID 31 (E): CB 27.283 27.283 30.123 -2.840 RESID 31 (E): H 9.718 9.718 8.572 1.146 RESID 32 (D): N 119.011 119.011 114.578 4.433 RESID 32 (D): HA 4.443 4.443 4.779 -0.337 RESID 32 (D): CA 50.919 50.919 54.015 -3.096 RESID 32 (D): CB 37.344 37.344 40.587 -3.243 RESID 32 (D): H 8.911 8.911 8.069 0.842 RESID 33 (G): N 106.215 106.215 109.073 -2.858 RESID 33 (G): CA 43.879 43.879 45.504 -1.625 RESID 33 (G): H 7.781 7.781 7.876 -0.095 RESID 34 (T): N 111.570 111.570 111.489 0.081 RESID 34 (T): HA 5.474 5.474 4.438 1.036 RESID 34 (T): CA 57.389 57.389 60.563 -3.174 RESID 34 (T): CB 69.991 69.991 71.323 -1.332 RESID 34 (T): H 7.863 7.863 7.490 0.372 RESID 35 (G): N 106.781 106.781 106.349 0.432 RESID 35 (G): CA 43.233 43.233 43.569 -0.336 RESID 35 (G): H 8.235 8.235 7.839 0.396 RESID 36 (S): N 113.807 113.807 112.836 0.971 RESID 36 (S): HA 4.659 4.659 4.944 -0.285 RESID 36 (S): CA 54.509 54.509 56.377 -1.868 RESID 36 (S): CB 64.821 64.821 66.816 -1.995 RESID 36 (S): H 8.182 8.182 8.640 -0.458 RESID 37 (F): N 120.041 120.041 122.535 -2.494 RESID 37 (F): HA 5.885 5.885 5.170 0.715 RESID 37 (F): CA 52.308 52.308 56.147 -3.839 RESID 37 (F): CB 41.174 41.174 42.804 -1.631 RESID 37 (F): H 8.829 8.829 8.799 0.030 RESID 38 (G): N 115.263 115.263 115.806 -0.543 RESID 38 (G): CA 42.092 42.092 43.544 -1.452 RESID 38 (G): H 8.936 8.936 8.874 0.062 RESID 39 (I): N 119.791 119.791 125.457 -5.666 RESID 39 (I): HA 4.292 4.292 4.340 -0.048 RESID 39 (I): CA 58.280 58.280 61.205 -2.925 RESID 39 (I): CB 36.838 36.838 38.909 -2.071 RESID 39 (I): H 7.724 7.724 7.525 0.199 RESID 40 (Y): N 125.748 125.748 124.508 1.240 RESID 40 (Y): HA 4.742 4.742 4.969 -0.227 RESID 40 (Y): CA 53.881 53.881 56.568 -2.687 RESID 40 (Y): CB 39.894 39.894 42.585 -2.691 RESID 40 (Y): H 8.782 8.782 8.996 -0.214 RESID 41 (S): N 114.721 114.721 116.321 -1.600 RESID 41 (S): HA 4.689 4.689 5.108 -0.419 RESID 41 (S): CA 53.337 53.337 56.988 -3.651 RESID 41 (S): CB 60.205 60.205 64.558 -4.353 RESID 41 (S): H 8.708 8.708 8.860 -0.152 RESID 42 (N): N 124.063 124.063 125.850 -1.787 RESID 42 (N): HA 4.298 4.298 4.369 -0.071 RESID 42 (N): CA 54.083 54.083 56.722 -2.639 RESID 42 (N): CB 34.720 34.720 38.160 -3.440 RESID 42 (N): H 9.239 9.239 9.159 0.080 RESID 43 (A): N 125.505 125.505 122.555 2.950 RESID 43 (A): HA 4.576 4.576 4.705 -0.129 RESID 43 (A): CA 50.170 50.170 52.092 -1.922 RESID 43 (A): CB 16.678 16.678 20.698 -4.020 RESID 43 (A): H 8.468 8.468 8.027 0.441 RESID 44 (T): N 119.056 119.056 117.140 1.916 RESID 44 (T): HA 4.550 4.550 4.793 -0.243 RESID 44 (T): CA 58.028 58.028 59.484 -1.456 RESID 44 (T): CB 68.176 68.176 70.691 -2.515 RESID 44 (T): H 8.420 8.420 8.200 0.220 RESID 45 (P): HA 3.797 3.797 4.300 -0.503 RESID 45 (P): CA 60.280 60.280 63.136 -2.856 RESID 45 (P): CB 28.488 28.488 32.308 -3.820 RESID 46 (I): N 124.607 124.607 122.056 2.551 RESID 46 (I): HA 4.023 4.023 4.367 -0.344 RESID 46 (I): CA 58.609 58.609 61.026 -2.417 RESID 46 (I): CB 35.652 35.652 38.887 -3.235 RESID 46 (I): H 8.998 8.998 8.504 0.494 RESID 47 (S): N 112.826 112.826 115.700 -2.874 RESID 47 (S): HA 4.474 4.474 4.638 -0.164 RESID 47 (S): CA 54.926 54.926 57.592 -2.666 RESID 47 (S): CB 62.419 62.419 65.245 -2.826 RESID 47 (S): H 7.439 7.439 7.540 -0.101 RESID 48 (F): N 123.266 123.266 122.757 0.509 RESID 48 (F): HA 5.194 5.194 4.821 0.373 RESID 48 (F): CA 55.624 55.624 58.155 -2.531 RESID 48 (F): CB 40.000 40.000 41.872 -1.872 RESID 48 (F): H 8.238 8.238 8.421 -0.183 RESID 49 (Q): N 123.564 123.564 122.340 1.224 RESID 49 (Q): HA 4.935 4.935 4.788 0.147 RESID 49 (Q): CA 51.294 51.294 54.848 -3.554 RESID 49 (Q): CB 29.688 29.688 32.180 -2.492 RESID 49 (Q): H 8.607 8.607 8.171 0.436 RESID 50 (M): N 120.626 120.626 117.898 2.728 RESID 50 (M): HA 4.637 4.637 5.182 -0.545 RESID 50 (M): CA 51.562 51.562 54.765 -3.203 RESID 50 (M): CB 33.549 33.549 37.690 -4.141 RESID 50 (M): H 9.071 9.071 8.365 0.706 RESID 51 (F): N 112.996 112.996 114.699 -1.703 RESID 51 (F): HA 4.928 4.928 5.117 -0.189 RESID 51 (F): CA 53.899 53.899 56.460 -2.561 RESID 51 (F): CB 38.018 38.018 41.010 -2.992 RESID 52 (D): N 118.727 118.727 119.579 -0.852 RESID 52 (D): HA 5.640 5.640 4.494 1.146 RESID 52 (D): CA 50.264 50.264 52.298 -2.034 RESID 52 (D): CB 38.971 38.971 43.886 -4.915 RESID 52 (D): H 8.469 8.469 7.843 0.626 RESID 53 (Y): N 115.709 115.709 115.870 -0.161 RESID 53 (Y): HA 6.351 6.351 5.591 0.760 RESID 53 (Y): CA 53.296 53.296 56.257 -2.961 RESID 53 (Y): CB 40.764 40.764 42.312 -1.548 RESID 53 (Y): H 8.725 8.725 8.259 0.466 RESID 54 (K): N 118.766 118.766 119.516 -0.750 RESID 54 (K): HA 4.445 4.445 4.883 -0.438 RESID 54 (K): CA 52.187 52.187 54.906 -2.719 RESID 54 (K): CB 34.819 34.819 36.804 -1.985 RESID 54 (K): H 8.972 8.972 8.973 -0.001 RESID 55 (I): N 122.406 122.406 122.213 0.193 RESID 55 (I): HA 4.796 4.796 5.167 -0.371 RESID 55 (I): CA 56.172 56.172 59.675 -3.503 RESID 55 (I): CB 33.404 33.404 36.831 -3.427 RESID 55 (I): H 8.832 8.832 8.656 0.176 RESID 56 (E): N 128.507 128.507 126.857 1.650 RESID 56 (E): HA 4.575 4.575 4.556 0.019 RESID 56 (E): CA 52.300 52.300 56.265 -3.965 RESID 56 (E): CB 30.432 30.432 31.144 -0.712 RESID 56 (E): H 8.787 8.787 8.965 -0.178 RESID 57 (E): N 125.606 125.606 117.976 7.630 RESID 57 (E): HA 3.809 3.809 4.346 -0.537 RESID 57 (E): CA 54.254 54.254 57.234 -2.980 RESID 57 (E): CB 25.445 25.445 30.029 -4.584 RESID 57 (E): H 9.296 9.296 8.359 0.937 RESID 58 (G): N 103.913 103.913 107.221 -3.308 RESID 58 (G): CA 43.401 43.401 45.855 -2.454 RESID 58 (G): H 8.267 8.267 8.542 -0.275 RESID 59 (R): N 119.125 119.125 117.096 2.029 RESID 59 (R): HA 4.787 4.787 4.673 0.114 RESID 59 (R): CA 51.812 51.812 54.382 -2.570 RESID 59 (R): CB 32.023 32.023 33.947 -1.924 RESID 59 (R): H 7.840 7.840 7.564 0.276 RESID 60 (I): N 118.464 118.464 120.631 -2.167 RESID 60 (I): HA 4.409 4.409 4.654 -0.245 RESID 60 (I): CA 58.461 58.461 60.956 -2.495 RESID 60 (I): CB 36.943 36.943 38.865 -1.923 RESID 60 (I): H 8.150 8.150 8.482 -0.332 RESID 61 (Y): N 130.267 130.267 130.525 -0.258 RESID 61 (Y): HA 4.399 4.399 4.508 -0.109 RESID 61 (Y): CA 53.435 53.435 56.837 -3.401 RESID 61 (Y): CB 37.443 37.443 38.705 -1.262 RESID 61 (Y): H 9.304 9.304 9.261 0.043 RESID 62 (I): N 129.152 129.152 127.753 1.399 RESID 62 (I): HA 4.035 4.035 4.085 -0.050 RESID 62 (I): CA 55.538 55.538 58.859 -3.321 RESID 62 (I): CB 33.654 33.654 36.702 -3.048 RESID 62 (I): H 8.326 8.326 8.589 -0.263 RESID 63 (Y): N 119.836 119.836 120.971 -1.135 RESID 63 (Y): HA 4.563 4.563 4.434 0.129 RESID 63 (Y): CA 52.035 52.035 56.549 -4.514 RESID 63 (Y): CB 36.267 36.267 40.323 -4.056 RESID 63 (Y): H 8.397 8.397 8.087 0.310 RESID 64 (D): N 117.747 117.747 121.505 -3.758 RESID 64 (D): HA 4.270 4.270 4.687 -0.417 RESID 64 (D): CA 51.384 51.384 54.068 -2.684 RESID 64 (D): CB 35.510 35.510 41.919 -6.409 RESID 64 (D): H 8.570 8.570 7.753 0.817 RESID 65 (V): N 117.619 117.619 123.377 -5.758 RESID 65 (V): HA 4.329 4.329 4.781 -0.452 RESID 65 (V): CA 61.015 61.015 60.428 0.587 RESID 65 (V): CB 29.350 29.350 34.485 -5.135 RESID 65 (V): H 8.116 8.116 8.113 0.003 RESID 66 (Y): N 127.317 127.317 126.366 0.951 RESID 66 (Y): HA 4.567 4.567 5.124 -0.557 RESID 66 (Y): CA 53.116 53.116 55.837 -2.721 RESID 66 (Y): CB 39.090 39.090 40.850 -1.760 RESID 66 (Y): H 8.911 8.911 8.879 0.032 RESID 67 (P): HA 3.778 3.778 4.072 -0.294 RESID 67 (P): CA 60.736 60.736 63.700 -2.964 RESID 67 (P): CB 32.039 32.039 31.588 0.451 RESID 68 (D): N 122.446 122.446 120.129 2.317 RESID 68 (D): HA 4.595 4.595 4.784 -0.189 RESID 68 (D): CA 51.405 51.405 53.124 -1.719 RESID 68 (D): CB 37.732 37.732 41.812 -4.080 RESID 68 (D): H 8.017 8.017 7.875 0.142 RESID 69 (E): N 121.842 121.842 121.122 0.720 RESID 69 (E): HA 4.167 4.167 4.412 -0.245 RESID 69 (E): CA 54.191 54.191 56.739 -2.547 RESID 69 (E): CB 27.200 27.200 30.683 -3.483 RESID 69 (E): H 8.109 8.109 8.468 -0.359 RESID 70 (K): N 121.975 121.975 122.626 -0.651 RESID 70 (K): HA 4.532 4.532 4.460 0.072 RESID 70 (K): CA 52.097 52.097 54.777 -2.680 RESID 70 (K): CB 33.247 33.247 34.307 -1.060 RESID 70 (K): H 7.646 7.646 8.277 -0.631 RESID 71 (T): N 120.177 120.177 117.071 3.106 RESID 71 (T): HA 4.386 4.386 4.342 0.044 RESID 71 (T): CA 58.759 58.759 60.761 -2.002 RESID 71 (T): CB 66.724 66.724 69.336 -2.612 RESID 71 (T): H 8.258 8.258 8.318 -0.060 RESID 72 (P): HA 4.389 4.389 4.149 0.240 RESID 72 (P): CA 61.688 61.688 62.976 -1.288 RESID 72 (P): CB 31.440 31.440 32.261 -0.821 RESID 73 (Y): N 118.747 118.747 116.385 2.362 RESID 73 (Y): HA 4.857 4.857 4.768 0.089 RESID 73 (Y): CA 52.643 52.643 55.893 -3.250 RESID 73 (Y): CB 37.470 37.470 39.317 -1.847 RESID 73 (Y): H 7.988 7.988 7.806 0.182 RESID 74 (Y): N 114.692 114.692 119.073 -4.381 RESID 74 (Y): HA 5.548 5.548 5.659 -0.111 RESID 74 (Y): CA 53.855 53.855 57.569 -3.714 RESID 74 (Y): CB 39.316 39.316 40.982 -1.666 RESID 74 (Y): H 8.370 8.370 8.522 -0.152 RESID 75 (L): N 120.717 120.717 123.586 -2.869 RESID 75 (L): HA 4.456 4.456 4.722 -0.266 RESID 75 (L): CA 50.648 50.648 53.832 -3.184 RESID 75 (L): CB 41.979 41.979 45.306 -3.326 RESID 75 (L): H 9.467 9.467 9.059 0.408 RESID 76 (D): N 123.675 123.675 126.748 -3.073 RESID 76 (D): HA 5.041 5.041 4.699 0.342 RESID 76 (D): CA 51.324 51.324 55.234 -3.910 RESID 76 (D): CB 39.376 39.376 40.606 -1.230 RESID 76 (D): H 7.825 7.825 8.798 -0.973 RESID 77 (C): N 118.147 118.147 119.324 -1.177 RESID 77 (C): HA 5.514 5.514 5.291 0.223 RESID 77 (C): CA 53.205 53.205 55.470 -2.265 RESID 77 (C): CB 30.347 30.347 31.843 -1.496 RESID 77 (C): H 8.504 8.504 8.468 0.036 RESID 78 (K): N 119.791 119.791 118.380 1.411 RESID 78 (K): HA 4.398 4.398 4.530 -0.132 RESID 78 (K): CA 52.033 52.033 54.663 -2.630 RESID 78 (K): CB 33.618 33.618 35.011 -1.393 RESID 78 (K): H 8.483 8.483 8.291 0.192 RESID 79 (I): N 122.179 122.179 119.443 2.736 RESID 79 (I): HA 5.410 5.410 4.914 0.496 RESID 79 (I): CA 56.581 56.581 59.651 -3.071 RESID 79 (I): CB 41.302 41.302 41.905 -0.603 RESID 79 (I): H 8.923 8.923 8.661 0.262 RESID 80 (S): N 122.640 122.640 119.510 3.130 RESID 80 (S): HA 4.760 4.760 5.249 -0.489 RESID 80 (S): CB 62.504 62.504 65.361 -2.857 RESID 80 (S): H 9.150 9.150 8.916 0.234 RESID 81 (G): N 111.781 111.781 110.545 1.236 RESID 81 (G): CA 44.910 44.910 45.820 -0.910 RESID 81 (G): H 8.832 8.832 8.060 0.772 RESID 82 (T): N 110.902 110.902 113.999 -3.097 RESID 82 (T): HA 4.541 4.541 4.365 0.176 RESID 82 (T): CA 58.833 58.833 61.862 -3.029 RESID 82 (T): H 8.284 8.284 8.122 0.162 RESID 83 (T): N 119.808 119.808 117.669 2.139 RESID 83 (T): HA 5.576 5.576 5.446 0.130 RESID 83 (T): CA 59.711 59.711 62.138 -2.427 RESID 83 (T): CB 68.486 68.486 71.748 -3.261 RESID 83 (T): H 8.178 8.178 7.720 0.458 RESID 84 (L): N 128.946 128.946 126.852 2.094 RESID 84 (L): HA 4.787 4.787 4.433 0.354 RESID 84 (L): CA 50.979 50.979 53.336 -2.357 RESID 84 (L): CB 43.114 43.114 43.863 -0.749 RESID 84 (L): H 9.103 9.103 8.722 0.381 RESID 85 (K): N 129.439 129.439 127.261 2.178 RESID 85 (K): HA 5.220 5.220 4.649 0.571 RESID 85 (K): CA 52.028 52.028 54.376 -2.348 RESID 85 (K): CB 32.656 32.656 33.065 -0.409 RESID 85 (K): H 9.336 9.336 8.567 0.769 RESID 86 (V): N 127.719 127.719 127.407 0.312 RESID 86 (V): HA 4.279 4.279 3.793 0.486 RESID 86 (V): CA 59.179 59.179 63.499 -4.320 RESID 86 (V): CB 29.826 29.826 31.823 -1.998 RESID 86 (V): H 9.122 9.122 8.444 0.678 RESID 87 (E): N 126.504 126.504 127.653 -1.149 RESID 87 (E): HA 4.215 4.215 4.431 -0.216 RESID 87 (E): CA 55.427 55.427 57.438 -2.010 RESID 87 (E): CB 29.038 29.038 31.127 -2.089 RESID 87 (E): H 8.960 8.960 8.899 0.061 RESID 88 (T): N 109.146 109.146 111.156 -2.010 RESID 88 (T): HA 4.560 4.560 4.472 0.088 RESID 88 (T): CA 57.802 57.802 60.889 -3.087 RESID 88 (T): CB 69.805 69.805 70.307 -0.502 RESID 88 (T): H 7.079 7.079 7.504 -0.425 RESID 89 (G): N 102.665 102.665 109.476 -6.811 RESID 89 (G): CA 42.083 42.083 44.674 -2.591 RESID 89 (G): H 7.984 7.984 8.180 -0.196 RESID 90 (S): N 118.973 118.973 116.259 2.714 RESID 90 (S): HA 4.103 4.103 4.254 -0.151 RESID 90 (S): CA 58.840 58.840 60.566 -1.726 RESID 90 (S): CB 60.079 60.079 62.776 -2.697 RESID 90 (S): H 8.854 8.854 8.645 0.209 RESID 91 (E): N 120.699 120.699 119.558 1.141 RESID 91 (E): HA 3.676 3.676 4.606 -0.930 RESID 91 (E): CA 54.571 54.571 55.237 -0.666 RESID 91 (E): CB 26.627 26.627 29.729 -3.102 RESID 91 (E): H 10.220 10.220 8.278 1.942 RESID 92 (A): N 121.411 121.411 123.208 -1.797 RESID 92 (A): HA 3.691 3.691 4.211 -0.520 RESID 92 (A): CA 50.916 50.916 53.275 -2.359 RESID 92 (A): CB 16.118 16.118 18.209 -2.091 RESID 92 (A): H 7.014 7.014 7.552 -0.538 RESID 93 (G): N 109.056 109.056 112.603 -3.547 RESID 93 (G): CA 42.601 42.601 45.547 -2.946 RESID 93 (G): H 8.706 8.706 8.177 0.529 RESID 94 (T): N 117.255 117.255 115.583 1.672 RESID 94 (T): HA 4.831 4.831 5.232 -0.401 RESID 94 (T): CA 60.491 60.491 60.268 0.223 RESID 94 (T): CB 66.403 66.403 70.255 -3.852 RESID 94 (T): H 8.637 8.637 8.014 0.623 RESID 95 (Y): N 127.051 127.051 126.344 0.707 RESID 95 (Y): HA 4.564 4.564 5.559 -0.995 RESID 95 (Y): CA 53.889 53.889 56.151 -2.262 RESID 95 (Y): CB 39.733 39.733 42.707 -2.974 RESID 95 (Y): H 10.060 10.060 8.712 1.348 RESID 96 (K): N 119.487 119.487 120.720 -1.233 RESID 96 (K): HA 5.668 5.668 5.617 0.051 RESID 96 (K): CA 50.781 50.781 54.469 -3.688 RESID 96 (K): CB 31.840 31.840 36.780 -4.940 RESID 96 (K): H 8.960 8.960 8.752 0.208 RESID 97 (K): N 128.866 128.866 122.226 6.640 RESID 97 (K): HA 3.701 3.701 4.063 -0.362 RESID 97 (K): CA 55.022 55.022 56.519 -1.497 RESID 97 (K): CB 30.744 30.744 32.879 -2.135 RESID 97 (K): H 8.729 8.729 8.637 0.092 RESID 98 (Q): N 127.056 127.056 125.135 1.921 RESID 98 (Q): HA 4.244 4.244 4.603 -0.359 RESID 98 (Q): CA 52.689 52.689 55.046 -2.357 RESID 98 (Q): CB 28.065 28.065 29.134 -1.069 RESID 98 (Q): H 8.992 8.992 8.481 0.511 N HA C CA CB H RESID 3 (D): 0.205 -0.370 ----- -2.604 -1.611 -0.288 RESID 4 (W): 0.456 0.120 ----- -3.412 -2.035 0.048 RESID 5 (T): 1.276 0.376 ----- -4.619 -1.228 0.873 RESID 6 (E): 1.842 0.084 ----- -3.357 -1.599 -0.622 RESID 7 (L): 0.096 -0.117 ----- -2.855 -1.949 0.131 RESID 8 (N): -1.707 -0.394 ----- -2.783 -4.386 0.689 RESID 9 (S): -8.278 -0.169 ----- -3.771 -2.873 -0.702 RESID 10 (N): 0.014 0.213 ----- -2.877 0.041 -0.143 RESID 11 (N): 0.353 -0.173 ----- -3.568 -4.215 0.735 RESID 12 (I): 0.157 -0.056 ----- -5.413 -1.837 -0.258 RESID 13 (I): -2.754 -0.394 ----- -2.264 -0.656 -0.641 RESID 14 (G): -0.741 ----- ----- -3.527 ----- 0.453 RESID 15 (Y): -0.063 -0.262 ----- -2.285 -2.571 -0.174 RESID 16 (W): 3.912 -0.379 ----- -3.066 -5.531 0.528 RESID 17 (S): 2.848 1.062 ----- -4.792 -1.546 0.330 RESID 18 (T): 2.622 ----- ----- ----- -2.362 0.466 RESID 19 (G): -0.905 ----- ----- -3.009 ----- 0.478 RESID 20 (I): -1.663 -0.133 ----- -2.519 -1.862 -0.177 RESID 21 (E): 0.237 -0.150 ----- -2.683 -2.061 0.055 RESID 22 (G): 0.683 ----- ----- -3.515 ----- -0.293 RESID 23 (T): 5.925 0.265 ----- -1.312 -5.450 0.622 RESID 24 (H): -0.278 -0.380 ----- -3.100 -4.677 -0.294 RESID 25 (K): 2.662 0.208 ----- -2.656 -3.184 0.103 RESID 26 (L): 4.138 0.847 ----- -1.902 -1.240 0.660 RESID 27 (L): 1.690 -0.043 ----- -3.221 -1.544 0.619 RESID 28 (S): -0.184 -0.000 ----- -4.038 -2.129 0.452 RESID 29 (F): -5.846 -0.237 ----- -2.328 -1.953 -1.052 RESID 30 (D): -2.334 0.476 ----- -3.563 -0.576 1.111 RESID 31 (E): 6.352 -0.101 ----- -2.572 -2.840 1.146 RESID 32 (D): 4.433 -0.337 ----- -3.096 -3.243 0.842 RESID 33 (G): -2.858 ----- ----- -1.625 ----- -0.095 RESID 34 (T): 0.081 1.036 ----- -3.174 -1.332 0.372 RESID 35 (G): 0.432 ----- ----- -0.336 ----- 0.396 RESID 36 (S): 0.971 -0.285 ----- -1.868 -1.995 -0.458 RESID 37 (F): -2.494 0.715 ----- -3.839 -1.631 0.030 RESID 38 (G): -0.543 ----- ----- -1.452 ----- 0.062 RESID 39 (I): -5.666 -0.048 ----- -2.925 -2.071 0.199 RESID 40 (Y): 1.240 -0.227 ----- -2.687 -2.691 -0.214 RESID 41 (S): -1.600 -0.419 ----- -3.651 -4.353 -0.152 RESID 42 (N): -1.787 -0.071 ----- -2.639 -3.440 0.080 RESID 43 (A): 2.950 -0.129 ----- -1.922 -4.020 0.441 RESID 44 (T): 1.916 -0.243 ----- -1.456 -2.515 0.220 RESID 45 (P): ----- -0.503 ----- -2.856 -3.820 ----- RESID 46 (I): 2.551 -0.344 ----- -2.417 -3.235 0.494 RESID 47 (S): -2.874 -0.164 ----- -2.666 -2.826 -0.101 RESID 48 (F): 0.509 0.373 ----- -2.531 -1.872 -0.183 RESID 49 (Q): 1.224 0.147 ----- -3.554 -2.492 0.436 RESID 50 (M): 2.728 -0.545 ----- -3.203 -4.141 0.706 RESID 51 (F): -1.703 -0.189 ----- -2.561 -2.992 ----- RESID 52 (D): -0.852 1.146 ----- -2.034 -4.915 0.626 RESID 53 (Y): -0.161 0.760 ----- -2.961 -1.548 0.466 RESID 54 (K): -0.750 -0.438 ----- -2.719 -1.985 -0.001 RESID 55 (I): 0.193 -0.371 ----- -3.503 -3.427 0.176 RESID 56 (E): 1.650 0.019 ----- -3.965 -0.712 -0.178 RESID 57 (E): 7.630 -0.537 ----- -2.980 -4.584 0.937 RESID 58 (G): -3.308 ----- ----- -2.454 ----- -0.275 RESID 59 (R): 2.029 0.114 ----- -2.570 -1.924 0.276 RESID 60 (I): -2.167 -0.245 ----- -2.495 -1.923 -0.332 RESID 61 (Y): -0.258 -0.109 ----- -3.401 -1.262 0.043 RESID 62 (I): 1.399 -0.050 ----- -3.321 -3.048 -0.263 RESID 63 (Y): -1.135 0.129 ----- -4.514 -4.056 0.310 RESID 64 (D): -3.758 -0.417 ----- -2.684 -6.409 0.817 RESID 65 (V): -5.758 -0.452 ----- 0.587 -5.135 0.003 RESID 66 (Y): 0.951 -0.557 ----- -2.721 -1.760 0.032 RESID 67 (P): ----- -0.294 ----- -2.964 0.451 ----- RESID 68 (D): 2.317 -0.189 ----- -1.719 -4.080 0.142 RESID 69 (E): 0.720 -0.245 ----- -2.547 -3.483 -0.359 RESID 70 (K): -0.651 0.072 ----- -2.680 -1.060 -0.631 RESID 71 (T): 3.106 0.044 ----- -2.002 -2.612 -0.060 RESID 72 (P): ----- 0.240 ----- -1.288 -0.821 ----- RESID 73 (Y): 2.362 0.089 ----- -3.250 -1.847 0.182 RESID 74 (Y): -4.381 -0.111 ----- -3.714 -1.666 -0.152 RESID 75 (L): -2.869 -0.266 ----- -3.184 -3.326 0.408 RESID 76 (D): -3.073 0.342 ----- -3.910 -1.230 -0.973 RESID 77 (C): -1.177 0.223 ----- -2.265 -1.496 0.036 RESID 78 (K): 1.411 -0.132 ----- -2.630 -1.393 0.192 RESID 79 (I): 2.736 0.496 ----- -3.071 -0.603 0.262 RESID 80 (S): 3.130 -0.489 ----- ----- -2.857 0.234 RESID 81 (G): 1.236 ----- ----- -0.910 ----- 0.772 RESID 82 (T): -3.097 0.176 ----- -3.029 ----- 0.162 RESID 83 (T): 2.139 0.130 ----- -2.427 -3.261 0.458 RESID 84 (L): 2.094 0.354 ----- -2.357 -0.749 0.381 RESID 85 (K): 2.178 0.571 ----- -2.348 -0.409 0.769 RESID 86 (V): 0.312 0.486 ----- -4.320 -1.998 0.678 RESID 87 (E): -1.149 -0.216 ----- -2.010 -2.089 0.061 RESID 88 (T): -2.010 0.088 ----- -3.087 -0.502 -0.425 RESID 89 (G): -6.811 ----- ----- -2.591 ----- -0.196 RESID 90 (S): 2.714 -0.151 ----- -1.726 -2.697 0.209 RESID 91 (E): 1.141 -0.930 ----- -0.666 -3.102 1.942 RESID 92 (A): -1.797 -0.520 ----- -2.359 -2.091 -0.538 RESID 93 (G): -3.547 ----- ----- -2.946 ----- 0.529 RESID 94 (T): 1.672 -0.401 ----- 0.223 -3.852 0.623 RESID 95 (Y): 0.707 -0.995 ----- -2.262 -2.974 1.348 RESID 96 (K): -1.233 0.051 ----- -3.688 -4.940 0.208 RESID 97 (K): 6.640 -0.362 ----- -1.497 -2.135 0.092 RESID 98 (Q): 1.921 -0.359 ----- -2.357 -1.069 0.511 DATA CS_STAT_INFO N RMS: 2.810 ppm Count: 94 Average Difference: -0.135 +/- 2.822 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 86 Average Difference: 0.055 +/- 0.406 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: 2.883 ppm Count: 95 Average Difference: 2.715 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 2.870 ppm Count: 86 Average Difference: 2.511 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 93 Average Difference: -0.184 +/- 0.498 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.968 119.968 120.749 -0.781 RESID 2 (E): HA 4.009 4.009 4.466 -0.457 RESID 2 (E): CA 53.190 53.190 55.733 -2.543 RESID 2 (E): CB 27.574 27.574 30.458 -2.884 RESID 2 (E): H 8.212 8.212 8.477 -0.265 RESID 3 (D): N 122.057 122.057 120.974 1.083 RESID 3 (D): HA 4.509 4.509 4.548 -0.039 RESID 3 (D): CA 50.691 50.691 53.664 -2.973 RESID 3 (D): CB 38.121 38.121 39.796 -1.675 RESID 3 (D): H 8.209 8.209 8.243 -0.034 RESID 4 (W): N 121.397 121.397 123.311 -1.914 RESID 4 (W): HA 4.749 4.749 4.948 -0.199 RESID 4 (W): CA 53.792 53.792 56.377 -2.585 RESID 4 (W): CB 27.994 27.994 32.312 -4.317 RESID 4 (W): H 7.614 7.614 7.827 -0.213 RESID 5 (T): N 117.669 117.669 116.020 1.649 RESID 5 (T): HA 4.733 4.733 4.541 0.192 RESID 5 (T): CA 57.170 57.170 61.437 -4.267 RESID 5 (T): CB 68.444 68.444 69.751 -1.307 RESID 5 (T): H 9.387 9.387 8.920 0.467 RESID 6 (E): N 121.359 121.359 119.338 2.021 RESID 6 (E): HA 4.283 4.283 4.174 0.109 RESID 6 (E): CA 53.743 53.743 57.601 -3.858 RESID 6 (E): CB 28.184 28.184 30.105 -1.921 RESID 6 (E): H 8.027 8.027 8.551 -0.524 RESID 7 (L): N 126.701 126.701 122.964 3.737 RESID 7 (L): HA 4.217 4.217 4.544 -0.327 RESID 7 (L): CA 52.720 52.720 54.529 -1.809 RESID 7 (L): CB 40.595 40.595 43.538 -2.942 RESID 7 (L): H 8.626 8.626 8.484 0.142 RESID 8 (N): N 121.528 121.528 122.217 -0.689 RESID 8 (N): HA 4.611 4.611 4.991 -0.380 RESID 8 (N): CA 49.652 49.652 52.144 -2.492 RESID 8 (N): CB 38.102 38.102 40.731 -2.629 RESID 8 (N): H 9.218 9.218 8.525 0.693 RESID 9 (S): N 109.319 109.319 113.016 -3.697 RESID 9 (S): HA 4.045 4.045 4.384 -0.339 RESID 9 (S): CA 58.381 58.381 59.529 -1.148 RESID 9 (S): CB 60.521 60.521 62.630 -2.109 RESID 9 (S): H 8.268 8.268 8.726 -0.458 RESID 10 (N): N 117.403 117.403 119.351 -1.948 RESID 10 (N): HA 4.872 4.872 4.944 -0.072 RESID 10 (N): CA 52.508 52.508 54.264 -1.756 RESID 10 (N): CB 37.905 37.905 39.983 -2.078 RESID 10 (N): H 8.610 8.610 8.324 0.286 RESID 11 (N): N 119.053 119.053 118.331 0.722 RESID 11 (N): HA 4.396 4.396 4.660 -0.264 RESID 11 (N): CA 51.832 51.832 54.957 -3.125 RESID 11 (N): CB 34.355 34.355 38.769 -4.414 RESID 11 (N): H 8.614 8.614 9.161 -0.547 RESID 12 (I): N 117.943 117.943 119.153 -1.210 RESID 12 (I): HA 4.185 4.185 4.088 0.097 RESID 12 (I): CA 55.309 55.309 61.207 -5.898 RESID 12 (I): CB 36.651 36.651 38.168 -1.517 RESID 12 (I): H 7.041 7.041 7.399 -0.358 RESID 13 (I): N 118.354 118.354 120.083 -1.729 RESID 13 (I): HA 3.800 3.800 4.313 -0.513 RESID 13 (I): CA 58.469 58.469 61.181 -2.712 RESID 13 (I): CB 34.584 34.584 34.672 -0.088 RESID 13 (I): H 6.635 6.635 7.926 -1.291 RESID 14 (G): N 114.150 114.150 115.086 -0.936 RESID 14 (G): CA 41.496 41.496 45.348 -3.852 RESID 14 (G): H 8.842 8.842 7.888 0.954 RESID 15 (Y): N 119.014 119.014 118.559 0.455 RESID 15 (Y): HA 4.961 4.961 5.128 -0.167 RESID 15 (Y): CA 54.499 54.499 57.313 -2.814 RESID 15 (Y): CB 38.075 38.075 41.368 -3.293 RESID 15 (Y): H 8.264 8.264 8.340 -0.076 RESID 16 (W): N 124.101 124.101 122.214 1.887 RESID 16 (W): HA 5.175 5.175 5.496 -0.321 RESID 16 (W): CA 52.970 52.970 56.620 -3.650 RESID 16 (W): CB 28.341 28.341 33.360 -5.019 RESID 16 (W): H 9.497 9.497 9.296 0.201 RESID 17 (S): N 115.863 115.863 115.797 0.066 RESID 17 (S): HA 6.272 6.272 5.784 0.488 RESID 17 (S): CA 53.039 53.039 55.910 -2.871 RESID 17 (S): CB 63.415 63.415 65.657 -2.242 RESID 17 (S): H 9.182 9.182 9.124 0.058 RESID 18 (T): N 119.520 119.520 116.733 2.787 RESID 18 (T): CB 67.199 67.199 69.773 -2.574 RESID 18 (T): H 8.996 8.996 8.867 0.129 RESID 19 (G): N 110.006 110.006 109.063 0.943 RESID 19 (G): CA 42.615 42.615 45.474 -2.859 RESID 19 (G): H 8.206 8.206 7.457 0.749 RESID 20 (I): N 111.313 111.313 110.791 0.522 RESID 20 (I): HA 3.519 3.519 3.421 0.098 RESID 20 (I): CA 57.765 57.765 60.470 -2.705 RESID 20 (I): CB 37.839 37.839 39.744 -1.905 RESID 20 (I): H 7.953 7.953 8.035 -0.082 RESID 21 (E): N 119.547 119.547 120.593 -1.046 RESID 21 (E): HA 4.463 4.463 4.461 0.002 RESID 21 (E): CA 52.227 52.227 55.598 -3.371 RESID 21 (E): CB 29.468 29.468 30.924 -1.456 RESID 21 (E): H 7.514 7.514 7.407 0.107 RESID 22 (G): N 109.534 109.534 109.756 -0.222 RESID 22 (G): CA 43.582 43.582 47.157 -3.575 RESID 22 (G): H 8.457 8.457 8.699 -0.242 RESID 23 (T): N 124.632 124.632 119.093 5.539 RESID 23 (T): HA 5.271 5.271 5.295 -0.024 RESID 23 (T): CA 60.060 60.060 61.488 -1.428 RESID 23 (T): CB 65.680 65.680 71.768 -6.088 RESID 23 (T): H 8.881 8.881 7.847 1.034 RESID 24 (H): N 122.881 122.881 121.629 1.252 RESID 24 (H): HA 4.780 4.780 5.162 -0.382 RESID 24 (H): CA 50.970 50.970 54.543 -3.573 RESID 24 (H): CB 27.898 27.898 32.248 -4.350 RESID 24 (H): H 8.919 8.919 9.223 -0.304 RESID 25 (K): N 119.738 119.738 119.436 0.302 RESID 25 (K): HA 5.437 5.437 5.073 0.364 RESID 25 (K): CA 52.650 52.650 55.502 -2.852 RESID 25 (K): CB 33.277 33.277 36.042 -2.765 RESID 25 (K): H 8.816 8.816 8.863 -0.047 RESID 26 (L): N 126.017 126.017 123.789 2.228 RESID 26 (L): HA 5.825 5.825 5.359 0.466 RESID 26 (L): CA 51.614 51.614 53.041 -1.427 RESID 26 (L): CB 44.544 44.544 44.573 -0.029 RESID 26 (L): H 9.420 9.420 8.962 0.458 RESID 27 (L): N 128.825 128.825 123.001 5.824 RESID 27 (L): HA 5.417 5.417 5.152 0.265 RESID 27 (L): CA 50.740 50.740 54.176 -3.436 RESID 27 (L): CB 44.569 44.569 46.854 -2.285 RESID 27 (L): H 9.475 9.475 8.481 0.994 RESID 28 (S): N 117.701 117.701 116.178 1.523 RESID 28 (S): HA 5.337 5.337 5.513 -0.176 RESID 28 (S): CA 53.530 53.530 57.273 -3.743 RESID 28 (S): CB 63.368 63.368 66.484 -3.116 RESID 28 (S): H 8.859 8.859 8.531 0.328 RESID 29 (F): N 117.319 117.319 121.056 -3.737 RESID 29 (F): HA 4.679 4.679 4.765 -0.086 RESID 29 (F): CA 54.565 54.565 57.705 -3.140 RESID 29 (F): CB 39.104 39.104 42.477 -3.373 RESID 29 (F): H 8.401 8.401 9.201 -0.800 RESID 30 (D): N 123.741 123.741 125.212 -1.471 RESID 30 (D): HA 5.217 5.217 4.964 0.253 RESID 30 (D): CA 50.408 50.408 53.403 -2.995 RESID 30 (D): CB 41.148 41.148 42.952 -1.804 RESID 30 (D): H 9.573 9.573 8.510 1.063 RESID 31 (E): N 127.123 127.123 118.791 8.332 RESID 31 (E): HA 4.127 4.127 4.202 -0.075 RESID 31 (E): CA 56.324 56.324 58.337 -2.013 RESID 31 (E): CB 27.283 27.283 29.907 -2.624 RESID 31 (E): H 9.718 9.718 8.563 1.155 RESID 32 (D): N 119.011 119.011 117.822 1.189 RESID 32 (D): HA 4.443 4.443 4.887 -0.444 RESID 32 (D): CA 50.919 50.919 53.799 -2.880 RESID 32 (D): CB 37.344 37.344 41.186 -3.842 RESID 32 (D): H 8.911 8.911 8.242 0.669 RESID 33 (G): N 106.215 106.215 108.313 -2.098 RESID 33 (G): CA 43.879 43.879 45.413 -1.534 RESID 33 (G): H 7.781 7.781 7.989 -0.208 RESID 34 (T): N 111.570 111.570 112.915 -1.345 RESID 34 (T): HA 5.474 5.474 4.528 0.946 RESID 34 (T): CA 57.389 57.389 60.246 -2.857 RESID 34 (T): CB 69.991 69.991 71.725 -1.734 RESID 34 (T): H 7.863 7.863 7.894 -0.031 RESID 35 (G): N 106.781 106.781 106.887 -0.106 RESID 35 (G): CA 43.233 43.233 43.501 -0.268 RESID 35 (G): H 8.235 8.235 8.313 -0.078 RESID 36 (S): N 113.807 113.807 112.797 1.010 RESID 36 (S): HA 4.659 4.659 4.959 -0.300 RESID 36 (S): CA 54.509 54.509 56.606 -2.097 RESID 36 (S): CB 64.821 64.821 66.115 -1.294 RESID 36 (S): H 8.182 8.182 8.321 -0.139 RESID 37 (F): N 120.041 120.041 123.367 -3.326 RESID 37 (F): HA 5.885 5.885 5.148 0.737 RESID 37 (F): CA 52.308 52.308 55.753 -3.445 RESID 37 (F): CB 41.174 41.174 43.576 -2.402 RESID 37 (F): H 8.829 8.829 8.109 0.720 RESID 38 (G): N 115.263 115.263 111.871 3.392 RESID 38 (G): CA 42.092 42.092 44.174 -2.082 RESID 38 (G): H 8.936 8.936 7.926 1.010 RESID 39 (I): N 119.791 119.791 121.987 -2.196 RESID 39 (I): HA 4.292 4.292 4.449 -0.157 RESID 39 (I): CA 58.280 58.280 60.538 -2.258 RESID 39 (I): CB 36.838 36.838 39.839 -3.001 RESID 39 (I): H 7.724 7.724 7.580 0.144 RESID 40 (Y): N 125.748 125.748 125.138 0.610 RESID 40 (Y): HA 4.742 4.742 5.044 -0.302 RESID 40 (Y): CA 53.881 53.881 56.553 -2.672 RESID 40 (Y): CB 39.894 39.894 41.735 -1.841 RESID 40 (Y): H 8.782 8.782 8.832 -0.050 RESID 41 (S): N 114.721 114.721 117.473 -2.752 RESID 41 (S): HA 4.689 4.689 5.079 -0.390 RESID 41 (S): CA 53.337 53.337 56.623 -3.286 RESID 41 (S): CB 60.205 60.205 64.435 -4.230 RESID 41 (S): H 8.708 8.708 8.812 -0.104 RESID 42 (N): N 124.063 124.063 120.693 3.370 RESID 42 (N): HA 4.298 4.298 4.591 -0.293 RESID 42 (N): CA 54.083 54.083 56.594 -2.511 RESID 42 (N): CB 34.720 34.720 38.703 -3.983 RESID 42 (N): H 9.239 9.239 8.580 0.659 RESID 43 (A): N 125.505 125.505 117.444 8.061 RESID 43 (A): HA 4.576 4.576 4.648 -0.072 RESID 43 (A): CA 50.170 50.170 51.813 -1.643 RESID 43 (A): CB 16.678 16.678 18.680 -2.002 RESID 43 (A): H 8.468 8.468 8.041 0.427 RESID 44 (T): N 119.056 119.056 116.302 2.754 RESID 44 (T): HA 4.550 4.550 4.823 -0.273 RESID 44 (T): CA 58.028 58.028 60.170 -2.142 RESID 44 (T): CB 68.176 68.176 70.797 -2.621 RESID 44 (T): H 8.420 8.420 7.636 0.784 RESID 45 (P): HA 3.797 3.797 4.252 -0.455 RESID 45 (P): CA 60.280 60.280 62.650 -2.370 RESID 45 (P): CB 28.488 28.488 32.328 -3.840 RESID 46 (I): N 124.607 124.607 120.623 3.984 RESID 46 (I): HA 4.023 4.023 4.285 -0.262 RESID 46 (I): CA 58.609 58.609 61.167 -2.558 RESID 46 (I): CB 35.652 35.652 38.755 -3.103 RESID 46 (I): H 8.998 8.998 8.066 0.932 RESID 47 (S): N 112.826 112.826 115.570 -2.744 RESID 47 (S): HA 4.474 4.474 4.588 -0.114 RESID 47 (S): CA 54.926 54.926 58.465 -3.538 RESID 47 (S): CB 62.419 62.419 64.998 -2.579 RESID 47 (S): H 7.439 7.439 7.256 0.183 RESID 48 (F): N 123.266 123.266 124.281 -1.015 RESID 48 (F): HA 5.194 5.194 5.232 -0.038 RESID 48 (F): CA 55.624 55.624 57.962 -2.338 RESID 48 (F): CB 40.000 40.000 41.987 -1.987 RESID 48 (F): H 8.238 8.238 8.509 -0.271 RESID 49 (Q): N 123.564 123.564 123.604 -0.040 RESID 49 (Q): HA 4.935 4.935 5.005 -0.070 RESID 49 (Q): CA 51.294 51.294 54.593 -3.299 RESID 49 (Q): CB 29.688 29.688 32.897 -3.209 RESID 49 (Q): H 8.607 8.607 8.756 -0.149 RESID 50 (M): N 120.626 120.626 117.732 2.894 RESID 50 (M): HA 4.637 4.637 5.154 -0.517 RESID 50 (M): CA 51.562 51.562 54.786 -3.224 RESID 50 (M): CB 33.549 33.549 38.212 -4.663 RESID 50 (M): H 9.071 9.071 8.294 0.777 RESID 51 (F): N 112.996 112.996 115.040 -2.044 RESID 51 (F): HA 4.928 4.928 5.073 -0.145 RESID 51 (F): CA 53.899 53.899 55.928 -2.029 RESID 51 (F): CB 38.018 38.018 40.724 -2.706 RESID 52 (D): N 118.727 118.727 119.118 -0.391 RESID 52 (D): HA 5.640 5.640 4.654 0.986 RESID 52 (D): CA 50.264 50.264 54.119 -3.855 RESID 52 (D): CB 38.971 38.971 43.153 -4.181 RESID 52 (D): H 8.469 8.469 8.083 0.386 RESID 53 (Y): N 115.709 115.709 116.643 -0.934 RESID 53 (Y): HA 6.351 6.351 5.799 0.552 RESID 53 (Y): CA 53.296 53.296 56.333 -3.037 RESID 53 (Y): CB 40.764 40.764 42.313 -1.549 RESID 53 (Y): H 8.725 8.725 8.487 0.238 RESID 54 (K): N 118.766 118.766 119.589 -0.823 RESID 54 (K): HA 4.445 4.445 4.926 -0.481 RESID 54 (K): CA 52.187 52.187 55.119 -2.932 RESID 54 (K): CB 34.819 34.819 36.469 -1.650 RESID 54 (K): H 8.972 8.972 8.884 0.088 RESID 55 (I): N 122.406 122.406 121.513 0.893 RESID 55 (I): HA 4.796 4.796 5.008 -0.212 RESID 55 (I): CA 56.172 56.172 59.470 -3.298 RESID 55 (I): CB 33.404 33.404 37.065 -3.661 RESID 55 (I): H 8.832 8.832 8.591 0.241 RESID 56 (E): N 128.507 128.507 125.731 2.776 RESID 56 (E): HA 4.575 4.575 4.449 0.126 RESID 56 (E): CA 52.300 52.300 56.384 -4.084 RESID 56 (E): CB 30.432 30.432 30.812 -0.380 RESID 56 (E): H 8.787 8.787 8.832 -0.045 RESID 57 (E): N 125.606 125.606 118.065 7.541 RESID 57 (E): HA 3.809 3.809 4.370 -0.561 RESID 57 (E): CA 54.254 54.254 56.873 -2.619 RESID 57 (E): CB 25.445 25.445 30.193 -4.748 RESID 57 (E): H 9.296 9.296 8.375 0.921 RESID 58 (G): N 103.913 103.913 107.542 -3.629 RESID 58 (G): CA 43.401 43.401 46.160 -2.759 RESID 58 (G): H 8.267 8.267 8.343 -0.076 RESID 59 (R): N 119.125 119.125 117.132 1.993 RESID 59 (R): HA 4.787 4.787 4.565 0.222 RESID 59 (R): CA 51.812 51.812 54.403 -2.591 RESID 59 (R): CB 32.023 32.023 33.721 -1.698 RESID 59 (R): H 7.840 7.840 7.565 0.275 RESID 60 (I): N 118.464 118.464 120.604 -2.140 RESID 60 (I): HA 4.409 4.409 4.553 -0.144 RESID 60 (I): CA 58.461 58.461 61.488 -3.027 RESID 60 (I): CB 36.943 36.943 39.440 -2.497 RESID 60 (I): H 8.150 8.150 8.533 -0.383 RESID 61 (Y): N 130.267 130.267 130.164 0.103 RESID 61 (Y): HA 4.399 4.399 4.806 -0.407 RESID 61 (Y): CA 53.435 53.435 55.242 -1.807 RESID 61 (Y): CB 37.443 37.443 39.117 -1.674 RESID 61 (Y): H 9.304 9.304 9.166 0.138 RESID 62 (I): N 129.152 129.152 128.372 0.780 RESID 62 (I): HA 4.035 4.035 3.976 0.059 RESID 62 (I): CA 55.538 55.538 59.437 -3.899 RESID 62 (I): CB 33.654 33.654 36.446 -2.792 RESID 62 (I): H 8.326 8.326 8.843 -0.517 RESID 63 (Y): N 119.836 119.836 121.418 -1.582 RESID 63 (Y): HA 4.563 4.563 4.285 0.278 RESID 63 (Y): CA 52.035 52.035 56.757 -4.722 RESID 63 (Y): CB 36.267 36.267 40.161 -3.894 RESID 63 (Y): H 8.397 8.397 8.035 0.362 RESID 64 (D): N 117.747 117.747 121.420 -3.673 RESID 64 (D): HA 4.270 4.270 4.633 -0.363 RESID 64 (D): CA 51.384 51.384 53.964 -2.580 RESID 64 (D): CB 35.510 35.510 42.250 -6.740 RESID 64 (D): H 8.570 8.570 7.656 0.914 RESID 65 (V): N 117.619 117.619 124.013 -6.394 RESID 65 (V): HA 4.329 4.329 4.797 -0.468 RESID 65 (V): CA 61.015 61.015 60.464 0.551 RESID 65 (V): CB 29.350 29.350 34.328 -4.978 RESID 65 (V): H 8.116 8.116 8.163 -0.047 RESID 66 (Y): N 127.317 127.317 126.391 0.926 RESID 66 (Y): HA 4.567 4.567 5.089 -0.522 RESID 66 (Y): CA 53.116 53.116 55.835 -2.719 RESID 66 (Y): CB 39.090 39.090 40.924 -1.834 RESID 66 (Y): H 8.911 8.911 9.141 -0.230 RESID 67 (P): HA 3.778 3.778 4.247 -0.469 RESID 67 (P): CA 60.736 60.736 63.721 -2.985 RESID 67 (P): CB 32.039 32.039 31.418 0.621 RESID 68 (D): N 122.446 122.446 119.195 3.251 RESID 68 (D): HA 4.595 4.595 4.633 -0.038 RESID 68 (D): CA 51.405 51.405 52.645 -1.240 RESID 68 (D): CB 37.732 37.732 40.773 -3.041 RESID 68 (D): H 8.017 8.017 7.834 0.183 RESID 69 (E): N 121.842 121.842 120.550 1.292 RESID 69 (E): HA 4.167 4.167 4.284 -0.117 RESID 69 (E): CA 54.191 54.191 56.459 -2.268 RESID 69 (E): CB 27.200 27.200 30.077 -2.877 RESID 69 (E): H 8.109 8.109 8.494 -0.385 RESID 70 (K): N 121.975 121.975 124.114 -2.139 RESID 70 (K): HA 4.532 4.532 4.412 0.120 RESID 70 (K): CA 52.097 52.097 54.945 -2.848 RESID 70 (K): CB 33.247 33.247 33.437 -0.190 RESID 70 (K): H 7.646 7.646 8.426 -0.780 RESID 71 (T): N 120.177 120.177 117.038 3.139 RESID 71 (T): HA 4.386 4.386 4.445 -0.059 RESID 71 (T): CA 58.759 58.759 59.379 -0.620 RESID 71 (T): CB 66.724 66.724 69.248 -2.524 RESID 71 (T): H 8.258 8.258 8.400 -0.142 RESID 72 (P): HA 4.389 4.389 4.158 0.231 RESID 72 (P): CA 61.688 61.688 63.021 -1.333 RESID 72 (P): CB 31.440 31.440 32.179 -0.740 RESID 73 (Y): N 118.747 118.747 117.251 1.496 RESID 73 (Y): HA 4.857 4.857 4.871 -0.014 RESID 73 (Y): CA 52.643 52.643 55.844 -3.201 RESID 73 (Y): CB 37.470 37.470 39.116 -1.646 RESID 73 (Y): H 7.988 7.988 8.081 -0.093 RESID 74 (Y): N 114.692 114.692 118.406 -3.714 RESID 74 (Y): HA 5.548 5.548 5.836 -0.288 RESID 74 (Y): CA 53.855 53.855 57.237 -3.382 RESID 74 (Y): CB 39.316 39.316 40.701 -1.385 RESID 74 (Y): H 8.370 8.370 8.590 -0.220 RESID 75 (L): N 120.717 120.717 122.521 -1.804 RESID 75 (L): HA 4.456 4.456 4.748 -0.292 RESID 75 (L): CA 50.648 50.648 53.583 -2.935 RESID 75 (L): CB 41.979 41.979 46.021 -4.042 RESID 75 (L): H 9.467 9.467 9.171 0.296 RESID 76 (D): N 123.675 123.675 124.117 -0.442 RESID 76 (D): HA 5.041 5.041 4.784 0.257 RESID 76 (D): CA 51.324 51.324 55.063 -3.739 RESID 76 (D): CB 39.376 39.376 41.514 -2.138 RESID 76 (D): H 7.825 7.825 8.765 -0.940 RESID 77 (C): N 118.147 118.147 118.928 -0.781 RESID 77 (C): HA 5.514 5.514 5.017 0.497 RESID 77 (C): CA 53.205 53.205 56.098 -2.893 RESID 77 (C): CB 30.347 30.347 31.601 -1.254 RESID 77 (C): H 8.504 8.504 8.517 -0.013 RESID 78 (K): N 119.791 119.791 119.820 -0.029 RESID 78 (K): HA 4.398 4.398 4.518 -0.120 RESID 78 (K): CA 52.033 52.033 54.602 -2.569 RESID 78 (K): CB 33.618 33.618 35.781 -2.163 RESID 78 (K): H 8.483 8.483 8.439 0.044 RESID 79 (I): N 122.179 122.179 121.849 0.330 RESID 79 (I): HA 5.410 5.410 5.102 0.308 RESID 79 (I): CA 56.581 56.581 59.709 -3.128 RESID 79 (I): CB 41.302 41.302 42.068 -0.766 RESID 79 (I): H 8.923 8.923 8.491 0.432 RESID 80 (S): N 122.640 122.640 120.709 1.931 RESID 80 (S): HA 4.760 4.760 5.106 -0.346 RESID 80 (S): CB 62.504 62.504 64.486 -1.982 RESID 80 (S): H 9.150 9.150 8.817 0.333 RESID 81 (G): N 111.781 111.781 109.475 2.306 RESID 81 (G): CA 44.910 44.910 46.124 -1.214 RESID 81 (G): H 8.832 8.832 8.325 0.507 RESID 82 (T): N 110.902 110.902 113.682 -2.780 RESID 82 (T): HA 4.541 4.541 4.395 0.146 RESID 82 (T): CA 58.833 58.833 63.155 -4.322 RESID 82 (T): H 8.284 8.284 8.077 0.207 RESID 83 (T): N 119.808 119.808 118.915 0.893 RESID 83 (T): HA 5.576 5.576 5.381 0.195 RESID 83 (T): CA 59.711 59.711 62.101 -2.390 RESID 83 (T): CB 68.486 68.486 71.441 -2.955 RESID 83 (T): H 8.178 8.178 7.838 0.340 RESID 84 (L): N 128.946 128.946 128.012 0.934 RESID 84 (L): HA 4.787 4.787 4.547 0.240 RESID 84 (L): CA 50.979 50.979 53.339 -2.360 RESID 84 (L): CB 43.114 43.114 43.611 -0.497 RESID 84 (L): H 9.103 9.103 9.094 0.009 RESID 85 (K): N 129.439 129.439 128.037 1.402 RESID 85 (K): HA 5.220 5.220 4.763 0.457 RESID 85 (K): CA 52.028 52.028 54.226 -2.198 RESID 85 (K): CB 32.656 32.656 32.944 -0.288 RESID 85 (K): H 9.336 9.336 8.803 0.533 RESID 86 (V): N 127.719 127.719 128.139 -0.420 RESID 86 (V): HA 4.279 4.279 3.688 0.591 RESID 86 (V): CA 59.179 59.179 63.897 -4.718 RESID 86 (V): CB 29.826 29.826 32.057 -2.231 RESID 86 (V): H 9.122 9.122 8.111 1.011 RESID 87 (E): N 126.504 126.504 127.744 -1.240 RESID 87 (E): HA 4.215 4.215 4.363 -0.148 RESID 87 (E): CA 55.427 55.427 57.709 -2.282 RESID 87 (E): CB 29.038 29.038 31.034 -1.996 RESID 87 (E): H 8.960 8.960 8.835 0.125 RESID 88 (T): N 109.146 109.146 111.705 -2.559 RESID 88 (T): HA 4.560 4.560 4.489 0.071 RESID 88 (T): CA 57.802 57.802 60.695 -2.893 RESID 88 (T): CB 69.805 69.805 70.345 -0.540 RESID 88 (T): H 7.079 7.079 7.669 -0.590 RESID 89 (G): N 102.665 102.665 112.237 -9.572 RESID 89 (G): CA 42.083 42.083 44.542 -2.459 RESID 89 (G): H 7.984 7.984 8.027 -0.043 RESID 90 (S): N 118.973 118.973 115.989 2.984 RESID 90 (S): HA 4.103 4.103 4.152 -0.049 RESID 90 (S): CA 58.840 58.840 61.449 -2.609 RESID 90 (S): CB 60.079 60.079 63.130 -3.051 RESID 90 (S): H 8.854 8.854 8.854 0.000 RESID 91 (E): N 120.699 120.699 119.101 1.598 RESID 91 (E): HA 3.676 3.676 4.447 -0.771 RESID 91 (E): CA 54.571 54.571 55.389 -0.818 RESID 91 (E): CB 26.627 26.627 28.848 -2.221 RESID 91 (E): H 10.220 10.220 8.419 1.801 RESID 92 (A): N 121.411 121.411 123.986 -2.575 RESID 92 (A): HA 3.691 3.691 4.148 -0.457 RESID 92 (A): CA 50.916 50.916 53.289 -2.373 RESID 92 (A): CB 16.118 16.118 17.823 -1.705 RESID 92 (A): H 7.014 7.014 7.249 -0.235 RESID 93 (G): N 109.056 109.056 111.498 -2.442 RESID 93 (G): CA 42.601 42.601 45.245 -2.643 RESID 93 (G): H 8.706 8.706 7.657 1.049 RESID 94 (T): N 117.255 117.255 113.185 4.070 RESID 94 (T): HA 4.831 4.831 5.147 -0.316 RESID 94 (T): CA 60.491 60.491 60.155 0.336 RESID 94 (T): CB 66.403 66.403 70.330 -3.927 RESID 94 (T): H 8.637 8.637 7.831 0.806 RESID 95 (Y): N 127.051 127.051 124.389 2.662 RESID 95 (Y): HA 4.564 4.564 5.089 -0.525 RESID 95 (Y): CA 53.889 53.889 56.704 -2.815 RESID 95 (Y): CB 39.733 39.733 42.539 -2.806 RESID 95 (Y): H 10.060 10.060 9.102 0.958 RESID 96 (K): N 119.487 119.487 121.540 -2.053 RESID 96 (K): HA 5.668 5.668 5.567 0.101 RESID 96 (K): CA 50.781 50.781 53.991 -3.210 RESID 96 (K): CB 31.840 31.840 36.321 -4.481 RESID 96 (K): H 8.960 8.960 9.419 -0.459 RESID 97 (K): N 128.866 128.866 125.630 3.236 RESID 97 (K): HA 3.701 3.701 4.035 -0.334 RESID 97 (K): CA 55.022 55.022 56.946 -1.924 RESID 97 (K): CB 30.744 30.744 32.589 -1.845 RESID 97 (K): H 8.729 8.729 8.770 -0.041 RESID 98 (Q): N 127.056 127.056 127.652 -0.596 RESID 98 (Q): HA 4.244 4.244 4.429 -0.185 RESID 98 (Q): CA 52.689 52.689 55.349 -2.660 RESID 98 (Q): CB 28.065 28.065 28.212 -0.147 RESID 98 (Q): H 8.992 8.992 8.454 0.538 N HA C CA CB H RESID 3 (D): 1.083 -0.039 ----- -2.973 -1.675 -0.034 RESID 4 (W): -1.914 -0.199 ----- -2.585 -4.317 -0.213 RESID 5 (T): 1.649 0.192 ----- -4.267 -1.307 0.467 RESID 6 (E): 2.021 0.109 ----- -3.858 -1.921 -0.524 RESID 7 (L): 3.737 -0.327 ----- -1.809 -2.942 0.142 RESID 8 (N): -0.689 -0.380 ----- -2.492 -2.629 0.693 RESID 9 (S): -3.697 -0.339 ----- -1.148 -2.109 -0.458 RESID 10 (N): -1.948 -0.072 ----- -1.756 -2.078 0.286 RESID 11 (N): 0.722 -0.264 ----- -3.125 -4.414 -0.547 RESID 12 (I): -1.210 0.097 ----- -5.898 -1.517 -0.358 RESID 13 (I): -1.729 -0.513 ----- -2.712 -0.088 -1.291 RESID 14 (G): -0.936 ----- ----- -3.852 ----- 0.954 RESID 15 (Y): 0.455 -0.167 ----- -2.814 -3.293 -0.076 RESID 16 (W): 1.887 -0.321 ----- -3.650 -5.019 0.201 RESID 17 (S): 0.066 0.488 ----- -2.871 -2.242 0.058 RESID 18 (T): 2.787 ----- ----- ----- -2.574 0.129 RESID 19 (G): 0.943 ----- ----- -2.859 ----- 0.749 RESID 20 (I): 0.522 0.098 ----- -2.705 -1.905 -0.082 RESID 21 (E): -1.046 0.002 ----- -3.371 -1.456 0.107 RESID 22 (G): -0.222 ----- ----- -3.575 ----- -0.242 RESID 23 (T): 5.539 -0.024 ----- -1.428 -6.088 1.034 RESID 24 (H): 1.252 -0.382 ----- -3.573 -4.350 -0.304 RESID 25 (K): 0.302 0.364 ----- -2.852 -2.765 -0.047 RESID 26 (L): 2.228 0.466 ----- -1.427 -0.029 0.458 RESID 27 (L): 5.824 0.265 ----- -3.436 -2.285 0.994 RESID 28 (S): 1.523 -0.176 ----- -3.743 -3.116 0.328 RESID 29 (F): -3.737 -0.086 ----- -3.140 -3.373 -0.800 RESID 30 (D): -1.471 0.253 ----- -2.995 -1.804 1.063 RESID 31 (E): 8.332 -0.075 ----- -2.013 -2.624 1.155 RESID 32 (D): 1.189 -0.444 ----- -2.880 -3.842 0.669 RESID 33 (G): -2.098 ----- ----- -1.534 ----- -0.208 RESID 34 (T): -1.345 0.946 ----- -2.857 -1.734 -0.031 RESID 35 (G): -0.106 ----- ----- -0.268 ----- -0.078 RESID 36 (S): 1.010 -0.300 ----- -2.097 -1.294 -0.139 RESID 37 (F): -3.326 0.737 ----- -3.445 -2.402 0.720 RESID 38 (G): 3.392 ----- ----- -2.082 ----- 1.010 RESID 39 (I): -2.196 -0.157 ----- -2.258 -3.001 0.144 RESID 40 (Y): 0.610 -0.302 ----- -2.672 -1.841 -0.050 RESID 41 (S): -2.752 -0.390 ----- -3.286 -4.230 -0.104 RESID 42 (N): 3.370 -0.293 ----- -2.511 -3.983 0.659 RESID 43 (A): 8.061 -0.072 ----- -1.643 -2.002 0.427 RESID 44 (T): 2.754 -0.273 ----- -2.142 -2.621 0.784 RESID 45 (P): ----- -0.455 ----- -2.370 -3.840 ----- RESID 46 (I): 3.984 -0.262 ----- -2.558 -3.103 0.932 RESID 47 (S): -2.744 -0.114 ----- -3.538 -2.579 0.183 RESID 48 (F): -1.015 -0.038 ----- -2.338 -1.987 -0.271 RESID 49 (Q): -0.040 -0.070 ----- -3.299 -3.209 -0.149 RESID 50 (M): 2.894 -0.517 ----- -3.224 -4.663 0.777 RESID 51 (F): -2.044 -0.145 ----- -2.029 -2.706 ----- RESID 52 (D): -0.391 0.986 ----- -3.855 -4.181 0.386 RESID 53 (Y): -0.934 0.552 ----- -3.037 -1.549 0.238 RESID 54 (K): -0.823 -0.481 ----- -2.932 -1.650 0.088 RESID 55 (I): 0.893 -0.212 ----- -3.298 -3.661 0.241 RESID 56 (E): 2.776 0.126 ----- -4.084 -0.380 -0.045 RESID 57 (E): 7.541 -0.561 ----- -2.619 -4.748 0.921 RESID 58 (G): -3.629 ----- ----- -2.759 ----- -0.076 RESID 59 (R): 1.993 0.222 ----- -2.591 -1.698 0.275 RESID 60 (I): -2.140 -0.144 ----- -3.027 -2.497 -0.383 RESID 61 (Y): 0.103 -0.407 ----- -1.807 -1.674 0.138 RESID 62 (I): 0.780 0.059 ----- -3.899 -2.792 -0.517 RESID 63 (Y): -1.582 0.278 ----- -4.722 -3.894 0.362 RESID 64 (D): -3.673 -0.363 ----- -2.580 -6.740 0.914 RESID 65 (V): -6.394 -0.468 ----- 0.551 -4.978 -0.047 RESID 66 (Y): 0.926 -0.522 ----- -2.719 -1.834 -0.230 RESID 67 (P): ----- -0.469 ----- -2.985 0.621 ----- RESID 68 (D): 3.251 -0.038 ----- -1.240 -3.041 0.183 RESID 69 (E): 1.292 -0.117 ----- -2.268 -2.877 -0.385 RESID 70 (K): -2.139 0.120 ----- -2.848 -0.190 -0.780 RESID 71 (T): 3.139 -0.059 ----- -0.620 -2.524 -0.142 RESID 72 (P): ----- 0.231 ----- -1.333 -0.740 ----- RESID 73 (Y): 1.496 -0.014 ----- -3.201 -1.646 -0.093 RESID 74 (Y): -3.714 -0.288 ----- -3.382 -1.385 -0.220 RESID 75 (L): -1.804 -0.292 ----- -2.935 -4.042 0.296 RESID 76 (D): -0.442 0.257 ----- -3.739 -2.138 -0.940 RESID 77 (C): -0.781 0.497 ----- -2.893 -1.254 -0.013 RESID 78 (K): -0.029 -0.120 ----- -2.569 -2.163 0.044 RESID 79 (I): 0.330 0.308 ----- -3.128 -0.766 0.432 RESID 80 (S): 1.931 -0.346 ----- ----- -1.982 0.333 RESID 81 (G): 2.306 ----- ----- -1.214 ----- 0.507 RESID 82 (T): -2.780 0.146 ----- -4.322 ----- 0.207 RESID 83 (T): 0.893 0.195 ----- -2.390 -2.955 0.340 RESID 84 (L): 0.934 0.240 ----- -2.360 -0.497 0.009 RESID 85 (K): 1.402 0.457 ----- -2.198 -0.288 0.533 RESID 86 (V): -0.420 0.591 ----- -4.718 -2.231 1.011 RESID 87 (E): -1.240 -0.148 ----- -2.282 -1.996 0.125 RESID 88 (T): -2.559 0.071 ----- -2.893 -0.540 -0.590 RESID 89 (G): -9.572 ----- ----- -2.459 ----- -0.043 RESID 90 (S): 2.984 -0.049 ----- -2.609 -3.051 0.000 RESID 91 (E): 1.598 -0.771 ----- -0.818 -2.221 1.801 RESID 92 (A): -2.575 -0.457 ----- -2.373 -1.705 -0.235 RESID 93 (G): -2.442 ----- ----- -2.643 ----- 1.049 RESID 94 (T): 4.070 -0.316 ----- 0.336 -3.927 0.806 RESID 95 (Y): 2.662 -0.525 ----- -2.815 -2.806 0.958 RESID 96 (K): -2.053 0.101 ----- -3.210 -4.481 -0.459 RESID 97 (K): 3.236 -0.334 ----- -1.924 -1.845 -0.041 RESID 98 (Q): -0.596 -0.185 ----- -2.660 -0.147 0.538 DATA CS_STAT_INFO N RMS: 2.853 ppm Count: 94 Average Difference: -0.265 +/- 2.855 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 86 Average Difference: 0.068 +/- 0.348 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: 2.862 ppm Count: 95 Average Difference: 2.680 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 2.857 ppm Count: 86 Average Difference: 2.499 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 93 Average Difference: -0.176 +/- 0.532 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.968 119.968 123.297 -3.329 RESID 2 (E): HA 4.009 4.009 4.468 -0.459 RESID 2 (E): CA 53.190 53.190 56.003 -2.813 RESID 2 (E): CB 27.574 27.574 31.186 -3.612 RESID 2 (E): H 8.212 8.212 8.513 -0.301 RESID 3 (D): N 122.057 122.057 123.847 -1.790 RESID 3 (D): HA 4.509 4.509 4.879 -0.370 RESID 3 (D): CA 50.691 50.691 54.064 -3.373 RESID 3 (D): CB 38.121 38.121 41.824 -3.703 RESID 3 (D): H 8.209 8.209 8.364 -0.155 RESID 4 (W): N 121.397 121.397 124.725 -3.328 RESID 4 (W): HA 4.749 4.749 5.214 -0.465 RESID 4 (W): CA 53.792 53.792 56.047 -2.255 RESID 4 (W): CB 27.994 27.994 32.549 -4.555 RESID 4 (W): H 7.614 7.614 8.538 -0.924 RESID 5 (T): N 117.669 117.669 116.260 1.409 RESID 5 (T): HA 4.733 4.733 4.404 0.329 RESID 5 (T): CA 57.170 57.170 61.541 -4.371 RESID 5 (T): CB 68.444 68.444 69.498 -1.054 RESID 5 (T): H 9.387 9.387 8.551 0.836 RESID 6 (E): N 121.359 121.359 120.199 1.160 RESID 6 (E): HA 4.283 4.283 4.162 0.121 RESID 6 (E): CA 53.743 53.743 56.967 -3.224 RESID 6 (E): CB 28.184 28.184 30.029 -1.845 RESID 6 (E): H 8.027 8.027 8.573 -0.546 RESID 7 (L): N 126.701 126.701 126.561 0.140 RESID 7 (L): HA 4.217 4.217 4.057 0.160 RESID 7 (L): CA 52.720 52.720 55.788 -3.068 RESID 7 (L): CB 40.595 40.595 42.150 -1.555 RESID 7 (L): H 8.626 8.626 8.506 0.120 RESID 8 (N): N 121.528 121.528 123.052 -1.524 RESID 8 (N): HA 4.611 4.611 5.124 -0.513 RESID 8 (N): CA 49.652 49.652 52.224 -2.572 RESID 8 (N): CB 38.102 38.102 42.483 -4.381 RESID 8 (N): H 9.218 9.218 8.822 0.396 RESID 9 (S): N 109.319 109.319 115.271 -5.952 RESID 9 (S): HA 4.045 4.045 4.505 -0.460 RESID 9 (S): CA 58.381 58.381 59.435 -1.054 RESID 9 (S): CB 60.521 60.521 61.543 -1.022 RESID 9 (S): H 8.268 8.268 8.904 -0.636 RESID 10 (N): N 117.403 117.403 119.016 -1.613 RESID 10 (N): HA 4.872 4.872 4.925 -0.053 RESID 10 (N): CA 52.508 52.508 54.370 -1.862 RESID 10 (N): CB 37.905 37.905 40.186 -2.281 RESID 10 (N): H 8.610 8.610 8.281 0.329 RESID 11 (N): N 119.053 119.053 119.217 -0.164 RESID 11 (N): HA 4.396 4.396 4.680 -0.284 RESID 11 (N): CA 51.832 51.832 54.561 -2.729 RESID 11 (N): CB 34.355 34.355 37.707 -3.352 RESID 11 (N): H 8.614 8.614 8.129 0.485 RESID 12 (I): N 117.943 117.943 118.727 -0.784 RESID 12 (I): HA 4.185 4.185 4.274 -0.089 RESID 12 (I): CA 55.309 55.309 60.709 -5.399 RESID 12 (I): CB 36.651 36.651 38.709 -2.058 RESID 12 (I): H 7.041 7.041 7.460 -0.419 RESID 13 (I): N 118.354 118.354 121.445 -3.091 RESID 13 (I): HA 3.800 3.800 4.547 -0.747 RESID 13 (I): CA 58.469 58.469 60.583 -2.114 RESID 13 (I): CB 34.584 34.584 35.193 -0.609 RESID 13 (I): H 6.635 6.635 7.444 -0.809 RESID 14 (G): N 114.150 114.150 114.977 -0.827 RESID 14 (G): CA 41.496 41.496 45.372 -3.876 RESID 14 (G): H 8.842 8.842 8.551 0.291 RESID 15 (Y): N 119.014 119.014 118.906 0.108 RESID 15 (Y): HA 4.961 4.961 4.901 0.060 RESID 15 (Y): CA 54.499 54.499 57.387 -2.888 RESID 15 (Y): CB 38.075 38.075 40.809 -2.734 RESID 15 (Y): H 8.264 8.264 7.890 0.374 RESID 16 (W): N 124.101 124.101 120.489 3.612 RESID 16 (W): HA 5.175 5.175 5.431 -0.256 RESID 16 (W): CA 52.970 52.970 56.398 -3.428 RESID 16 (W): CB 28.341 28.341 33.291 -4.950 RESID 16 (W): H 9.497 9.497 8.838 0.659 RESID 17 (S): N 115.863 115.863 116.821 -0.958 RESID 17 (S): HA 6.272 6.272 5.514 0.758 RESID 17 (S): CA 53.039 53.039 55.593 -2.554 RESID 17 (S): CB 63.415 63.415 66.004 -2.589 RESID 17 (S): H 9.182 9.182 9.461 -0.279 RESID 18 (T): N 119.520 119.520 119.811 -0.291 RESID 18 (T): CB 67.199 67.199 69.678 -2.479 RESID 18 (T): H 8.996 8.996 8.218 0.778 RESID 19 (G): N 110.006 110.006 107.064 2.942 RESID 19 (G): CA 42.615 42.615 44.324 -1.709 RESID 19 (G): H 8.206 8.206 7.835 0.371 RESID 20 (I): N 111.313 111.313 114.405 -3.092 RESID 20 (I): HA 3.519 3.519 4.051 -0.532 RESID 20 (I): CA 57.765 57.765 60.363 -2.598 RESID 20 (I): CB 37.839 37.839 38.423 -0.584 RESID 20 (I): H 7.953 7.953 8.072 -0.119 RESID 21 (E): N 119.547 119.547 118.678 0.869 RESID 21 (E): HA 4.463 4.463 4.595 -0.132 RESID 21 (E): CA 52.227 52.227 54.713 -2.486 RESID 21 (E): CB 29.468 29.468 31.735 -2.267 RESID 21 (E): H 7.514 7.514 7.259 0.255 RESID 22 (G): N 109.534 109.534 108.463 1.071 RESID 22 (G): CA 43.582 43.582 45.254 -1.672 RESID 22 (G): H 8.457 8.457 8.525 -0.068 RESID 23 (T): N 124.632 124.632 119.334 5.298 RESID 23 (T): HA 5.271 5.271 4.571 0.700 RESID 23 (T): CA 60.060 60.060 63.272 -3.212 RESID 23 (T): CB 65.680 65.680 67.727 -2.047 RESID 23 (T): H 8.881 8.881 8.364 0.517 RESID 24 (H): N 122.881 122.881 122.435 0.446 RESID 24 (H): HA 4.780 4.780 4.969 -0.189 RESID 24 (H): CA 50.970 50.970 54.038 -3.068 RESID 24 (H): CB 27.898 27.898 31.851 -3.953 RESID 24 (H): H 8.919 8.919 7.722 1.197 RESID 25 (K): N 119.738 119.738 117.744 1.994 RESID 25 (K): HA 5.437 5.437 5.304 0.133 RESID 25 (K): CA 52.650 52.650 55.876 -3.225 RESID 25 (K): CB 33.277 33.277 36.666 -3.389 RESID 25 (K): H 8.816 8.816 8.689 0.127 RESID 26 (L): N 126.017 126.017 121.121 4.896 RESID 26 (L): HA 5.825 5.825 5.571 0.254 RESID 26 (L): CA 51.614 51.614 53.573 -1.959 RESID 26 (L): CB 44.544 44.544 46.450 -1.906 RESID 26 (L): H 9.420 9.420 8.722 0.698 RESID 27 (L): N 128.825 128.825 123.013 5.812 RESID 27 (L): HA 5.417 5.417 4.979 0.438 RESID 27 (L): CA 50.740 50.740 53.126 -2.385 RESID 27 (L): CB 44.569 44.569 46.167 -1.598 RESID 27 (L): H 9.475 9.475 8.752 0.723 RESID 28 (S): N 117.701 117.701 113.468 4.233 RESID 28 (S): HA 5.337 5.337 5.204 0.133 RESID 28 (S): CA 53.530 53.530 56.269 -2.739 RESID 28 (S): CB 63.368 63.368 65.563 -2.195 RESID 28 (S): H 8.859 8.859 7.505 1.354 RESID 29 (F): N 117.319 117.319 119.944 -2.625 RESID 29 (F): HA 4.679 4.679 4.764 -0.085 RESID 29 (F): CA 54.565 54.565 57.558 -2.993 RESID 29 (F): CB 39.104 39.104 42.698 -3.594 RESID 29 (F): H 8.401 8.401 8.429 -0.028 RESID 30 (D): N 123.741 123.741 124.162 -0.421 RESID 30 (D): HA 5.217 5.217 5.158 0.059 RESID 30 (D): CA 50.408 50.408 54.105 -3.697 RESID 30 (D): CB 41.148 41.148 43.707 -2.559 RESID 30 (D): H 9.573 9.573 8.988 0.585 RESID 31 (E): N 127.123 127.123 118.399 8.724 RESID 31 (E): HA 4.127 4.127 4.248 -0.121 RESID 31 (E): CA 56.324 56.324 58.825 -2.501 RESID 31 (E): CB 27.283 27.283 30.098 -2.814 RESID 31 (E): H 9.718 9.718 8.759 0.959 RESID 32 (D): N 119.011 119.011 117.196 1.815 RESID 32 (D): HA 4.443 4.443 4.760 -0.317 RESID 32 (D): CA 50.919 50.919 53.964 -3.045 RESID 32 (D): CB 37.344 37.344 41.043 -3.699 RESID 32 (D): H 8.911 8.911 8.136 0.775 RESID 33 (G): N 106.215 106.215 109.175 -2.960 RESID 33 (G): CA 43.879 43.879 45.090 -1.211 RESID 33 (G): H 7.781 7.781 8.298 -0.517 RESID 34 (T): N 111.570 111.570 111.750 -0.180 RESID 34 (T): HA 5.474 5.474 4.701 0.773 RESID 34 (T): CA 57.389 57.389 60.679 -3.290 RESID 34 (T): CB 69.991 69.991 71.113 -1.122 RESID 34 (T): H 7.863 7.863 7.589 0.274 RESID 35 (G): N 106.781 106.781 106.873 -0.092 RESID 35 (G): CA 43.233 43.233 42.510 0.724 RESID 35 (G): H 8.235 8.235 8.467 -0.232 RESID 36 (S): N 113.807 113.807 113.624 0.183 RESID 36 (S): HA 4.659 4.659 4.832 -0.173 RESID 36 (S): CA 54.509 54.509 56.146 -1.637 RESID 36 (S): CB 64.821 64.821 65.801 -0.980 RESID 36 (S): H 8.182 8.182 7.856 0.326 RESID 37 (F): N 120.041 120.041 123.323 -3.282 RESID 37 (F): HA 5.885 5.885 5.151 0.734 RESID 37 (F): CA 52.308 52.308 56.719 -4.412 RESID 37 (F): CB 41.174 41.174 42.850 -1.676 RESID 37 (F): H 8.829 8.829 8.582 0.247 RESID 38 (G): N 115.263 115.263 114.311 0.952 RESID 38 (G): CA 42.092 42.092 43.016 -0.923 RESID 38 (G): H 8.936 8.936 8.951 -0.015 RESID 39 (I): N 119.791 119.791 121.709 -1.918 RESID 39 (I): HA 4.292 4.292 4.612 -0.320 RESID 39 (I): CA 58.280 58.280 60.173 -1.893 RESID 39 (I): CB 36.838 36.838 40.998 -4.160 RESID 39 (I): H 7.724 7.724 8.203 -0.479 RESID 40 (Y): N 125.748 125.748 124.727 1.021 RESID 40 (Y): HA 4.742 4.742 5.151 -0.409 RESID 40 (Y): CA 53.881 53.881 56.292 -2.411 RESID 40 (Y): CB 39.894 39.894 42.408 -2.514 RESID 40 (Y): H 8.782 8.782 9.026 -0.244 RESID 41 (S): N 114.721 114.721 115.552 -0.831 RESID 41 (S): HA 4.689 4.689 4.764 -0.075 RESID 41 (S): CA 53.337 53.337 57.367 -4.030 RESID 41 (S): CB 60.205 60.205 63.840 -3.635 RESID 41 (S): H 8.708 8.708 8.889 -0.181 RESID 42 (N): N 124.063 124.063 125.792 -1.729 RESID 42 (N): HA 4.298 4.298 4.489 -0.191 RESID 42 (N): CA 54.083 54.083 57.153 -3.070 RESID 42 (N): CB 34.720 34.720 38.017 -3.296 RESID 42 (N): H 9.239 9.239 9.308 -0.069 RESID 43 (A): N 125.505 125.505 122.877 2.628 RESID 43 (A): HA 4.576 4.576 4.704 -0.128 RESID 43 (A): CA 50.170 50.170 52.062 -1.891 RESID 43 (A): CB 16.678 16.678 19.904 -3.225 RESID 43 (A): H 8.468 8.468 8.049 0.419 RESID 44 (T): N 119.056 119.056 116.116 2.940 RESID 44 (T): HA 4.550 4.550 4.750 -0.200 RESID 44 (T): CA 58.028 58.028 60.118 -2.090 RESID 44 (T): CB 68.176 68.176 70.568 -2.392 RESID 44 (T): H 8.420 8.420 7.801 0.619 RESID 45 (P): HA 3.797 3.797 4.122 -0.325 RESID 45 (P): CA 60.280 60.280 63.008 -2.728 RESID 45 (P): CB 28.488 28.488 32.060 -3.572 RESID 46 (I): N 124.607 124.607 121.295 3.312 RESID 46 (I): HA 4.023 4.023 4.325 -0.302 RESID 46 (I): CA 58.609 58.609 61.189 -2.580 RESID 46 (I): CB 35.652 35.652 39.425 -3.773 RESID 46 (I): H 8.998 8.998 8.637 0.361 RESID 47 (S): N 112.826 112.826 115.526 -2.700 RESID 47 (S): HA 4.474 4.474 4.705 -0.231 RESID 47 (S): CA 54.926 54.926 57.684 -2.758 RESID 47 (S): CB 62.419 62.419 65.383 -2.964 RESID 47 (S): H 7.439 7.439 7.640 -0.201 RESID 48 (F): N 123.266 123.266 122.886 0.380 RESID 48 (F): HA 5.194 5.194 5.000 0.194 RESID 48 (F): CA 55.624 55.624 57.700 -2.076 RESID 48 (F): CB 40.000 40.000 41.772 -1.772 RESID 48 (F): H 8.238 8.238 8.482 -0.244 RESID 49 (Q): N 123.564 123.564 123.674 -0.110 RESID 49 (Q): HA 4.935 4.935 4.148 0.787 RESID 49 (Q): CA 51.294 51.294 54.313 -3.019 RESID 49 (Q): CB 29.688 29.688 32.316 -2.627 RESID 49 (Q): H 8.607 8.607 8.084 0.523 RESID 50 (M): N 120.626 120.626 117.369 3.257 RESID 50 (M): HA 4.637 4.637 4.621 0.016 RESID 50 (M): CA 51.562 51.562 54.586 -3.024 RESID 50 (M): CB 33.549 33.549 38.212 -4.663 RESID 50 (M): H 9.071 9.071 8.044 1.027 RESID 51 (F): N 112.996 112.996 113.988 -0.992 RESID 51 (F): HA 4.928 4.928 5.082 -0.154 RESID 51 (F): CA 53.899 53.899 56.784 -2.885 RESID 51 (F): CB 38.018 38.018 40.779 -2.761 RESID 52 (D): N 118.727 118.727 121.024 -2.297 RESID 52 (D): HA 5.640 5.640 4.779 0.861 RESID 52 (D): CA 50.264 50.264 55.970 -5.706 RESID 52 (D): CB 38.971 38.971 42.375 -3.404 RESID 52 (D): H 8.469 8.469 8.119 0.350 RESID 53 (Y): N 115.709 115.709 115.490 0.219 RESID 53 (Y): HA 6.351 6.351 5.600 0.751 RESID 53 (Y): CA 53.296 53.296 56.136 -2.841 RESID 53 (Y): CB 40.764 40.764 41.993 -1.229 RESID 53 (Y): H 8.725 8.725 8.297 0.428 RESID 54 (K): N 118.766 118.766 119.381 -0.615 RESID 54 (K): HA 4.445 4.445 4.678 -0.233 RESID 54 (K): CA 52.187 52.187 54.191 -2.004 RESID 54 (K): CB 34.819 34.819 36.961 -2.142 RESID 54 (K): H 8.972 8.972 9.023 -0.051 RESID 55 (I): N 122.406 122.406 121.719 0.687 RESID 55 (I): HA 4.796 4.796 5.051 -0.255 RESID 55 (I): CA 56.172 56.172 59.873 -3.701 RESID 55 (I): CB 33.404 33.404 36.870 -3.466 RESID 55 (I): H 8.832 8.832 8.526 0.306 RESID 56 (E): N 128.507 128.507 127.066 1.441 RESID 56 (E): HA 4.575 4.575 4.482 0.093 RESID 56 (E): CA 52.300 52.300 56.293 -3.993 RESID 56 (E): CB 30.432 30.432 31.329 -0.897 RESID 56 (E): H 8.787 8.787 8.683 0.104 RESID 57 (E): N 125.606 125.606 118.873 6.733 RESID 57 (E): HA 3.809 3.809 4.424 -0.615 RESID 57 (E): CA 54.254 54.254 56.454 -2.200 RESID 57 (E): CB 25.445 25.445 30.561 -5.116 RESID 57 (E): H 9.296 9.296 8.385 0.911 RESID 58 (G): N 103.913 103.913 108.149 -4.236 RESID 58 (G): CA 43.401 43.401 46.020 -2.619 RESID 58 (G): H 8.267 8.267 8.619 -0.352 RESID 59 (R): N 119.125 119.125 116.318 2.807 RESID 59 (R): HA 4.787 4.787 4.834 -0.047 RESID 59 (R): CA 51.812 51.812 54.044 -2.232 RESID 59 (R): CB 32.023 32.023 34.446 -2.423 RESID 59 (R): H 7.840 7.840 7.483 0.357 RESID 60 (I): N 118.464 118.464 118.943 -0.479 RESID 60 (I): HA 4.409 4.409 4.795 -0.386 RESID 60 (I): CA 58.461 58.461 60.927 -2.466 RESID 60 (I): CB 36.943 36.943 39.377 -2.434 RESID 60 (I): H 8.150 8.150 8.559 -0.409 RESID 61 (Y): N 130.267 130.267 126.194 4.073 RESID 61 (Y): HA 4.399 4.399 4.777 -0.378 RESID 61 (Y): CA 53.435 53.435 55.560 -2.125 RESID 61 (Y): CB 37.443 37.443 40.919 -3.475 RESID 61 (Y): H 9.304 9.304 8.892 0.412 RESID 62 (I): N 129.152 129.152 126.918 2.234 RESID 62 (I): HA 4.035 4.035 4.209 -0.174 RESID 62 (I): CA 55.538 55.538 57.989 -2.451 RESID 62 (I): CB 33.654 33.654 38.664 -5.010 RESID 62 (I): H 8.326 8.326 8.673 -0.347 RESID 63 (Y): N 119.836 119.836 119.815 0.021 RESID 63 (Y): HA 4.563 4.563 4.527 0.036 RESID 63 (Y): CA 52.035 52.035 56.844 -4.809 RESID 63 (Y): CB 36.267 36.267 39.625 -3.358 RESID 63 (Y): H 8.397 8.397 8.008 0.389 RESID 64 (D): N 117.747 117.747 120.388 -2.641 RESID 64 (D): HA 4.270 4.270 4.770 -0.500 RESID 64 (D): CA 51.384 51.384 53.845 -2.461 RESID 64 (D): CB 35.510 35.510 44.129 -8.619 RESID 64 (D): H 8.570 8.570 7.554 1.016 RESID 65 (V): N 117.619 117.619 123.267 -5.648 RESID 65 (V): HA 4.329 4.329 4.892 -0.563 RESID 65 (V): CA 61.015 61.015 60.829 0.186 RESID 65 (V): CB 29.350 29.350 35.001 -5.651 RESID 65 (V): H 8.116 8.116 8.247 -0.131 RESID 66 (Y): N 127.317 127.317 125.847 1.470 RESID 66 (Y): HA 4.567 4.567 5.061 -0.494 RESID 66 (Y): CA 53.116 53.116 55.580 -2.464 RESID 66 (Y): CB 39.090 39.090 41.153 -2.063 RESID 66 (Y): H 8.911 8.911 9.043 -0.132 RESID 67 (P): HA 3.778 3.778 4.401 -0.623 RESID 67 (P): CA 60.736 60.736 63.554 -2.818 RESID 67 (P): CB 32.039 32.039 31.754 0.285 RESID 68 (D): N 122.446 122.446 120.082 2.364 RESID 68 (D): HA 4.595 4.595 4.739 -0.143 RESID 68 (D): CA 51.405 51.405 53.182 -1.777 RESID 68 (D): CB 37.732 37.732 42.450 -4.718 RESID 68 (D): H 8.017 8.017 7.911 0.106 RESID 69 (E): N 121.842 121.842 122.989 -1.147 RESID 69 (E): HA 4.167 4.167 4.452 -0.285 RESID 69 (E): CA 54.191 54.191 56.704 -2.513 RESID 69 (E): CB 27.200 27.200 30.421 -3.221 RESID 69 (E): H 8.109 8.109 8.524 -0.415 RESID 70 (K): N 121.975 121.975 124.952 -2.977 RESID 70 (K): HA 4.532 4.532 4.496 0.036 RESID 70 (K): CA 52.097 52.097 55.084 -2.987 RESID 70 (K): CB 33.247 33.247 33.281 -0.034 RESID 70 (K): H 7.646 7.646 8.236 -0.590 RESID 71 (T): N 120.177 120.177 117.113 3.064 RESID 71 (T): HA 4.386 4.386 4.274 0.112 RESID 71 (T): CA 58.759 58.759 60.963 -2.204 RESID 71 (T): CB 66.724 66.724 69.309 -2.585 RESID 71 (T): H 8.258 8.258 8.357 -0.099 RESID 72 (P): HA 4.389 4.389 4.161 0.228 RESID 72 (P): CA 61.688 61.688 62.924 -1.236 RESID 72 (P): CB 31.440 31.440 32.369 -0.929 RESID 73 (Y): N 118.747 118.747 118.745 0.002 RESID 73 (Y): HA 4.857 4.857 4.818 0.039 RESID 73 (Y): CA 52.643 52.643 55.801 -3.158 RESID 73 (Y): CB 37.470 37.470 39.711 -2.241 RESID 73 (Y): H 7.988 7.988 7.713 0.275 RESID 74 (Y): N 114.692 114.692 118.746 -4.054 RESID 74 (Y): HA 5.548 5.548 5.516 0.032 RESID 74 (Y): CA 53.855 53.855 57.559 -3.704 RESID 74 (Y): CB 39.316 39.316 40.954 -1.638 RESID 74 (Y): H 8.370 8.370 8.579 -0.209 RESID 75 (L): N 120.717 120.717 123.275 -2.558 RESID 75 (L): HA 4.456 4.456 4.677 -0.221 RESID 75 (L): CA 50.648 50.648 53.590 -2.942 RESID 75 (L): CB 41.979 41.979 45.184 -3.205 RESID 75 (L): H 9.467 9.467 8.878 0.589 RESID 76 (D): N 123.675 123.675 125.963 -2.288 RESID 76 (D): HA 5.041 5.041 4.550 0.491 RESID 76 (D): CA 51.324 51.324 55.977 -4.654 RESID 76 (D): CB 39.376 39.376 40.662 -1.286 RESID 76 (D): H 7.825 7.825 8.830 -1.005 RESID 77 (C): N 118.147 118.147 121.600 -3.453 RESID 77 (C): HA 5.514 5.514 5.186 0.328 RESID 77 (C): CA 53.205 53.205 56.323 -3.118 RESID 77 (C): CB 30.347 30.347 32.553 -2.205 RESID 77 (C): H 8.504 8.504 8.355 0.149 RESID 78 (K): N 119.791 119.791 117.600 2.191 RESID 78 (K): HA 4.398 4.398 4.536 -0.138 RESID 78 (K): CA 52.033 52.033 54.633 -2.600 RESID 78 (K): CB 33.618 33.618 35.877 -2.259 RESID 78 (K): H 8.483 8.483 8.590 -0.107 RESID 79 (I): N 122.179 122.179 119.110 3.069 RESID 79 (I): HA 5.410 5.410 5.057 0.353 RESID 79 (I): CA 56.581 56.581 60.194 -3.613 RESID 79 (I): CB 41.302 41.302 42.227 -0.925 RESID 79 (I): H 8.923 8.923 8.854 0.069 RESID 80 (S): N 122.640 122.640 122.032 0.608 RESID 80 (S): HA 4.760 4.760 5.136 -0.376 RESID 80 (S): CB 62.504 62.504 64.199 -1.695 RESID 80 (S): H 9.150 9.150 9.082 0.068 RESID 81 (G): N 111.781 111.781 111.730 0.051 RESID 81 (G): CA 44.910 44.910 46.700 -1.790 RESID 81 (G): H 8.832 8.832 8.926 -0.094 RESID 82 (T): N 110.902 110.902 113.017 -2.115 RESID 82 (T): HA 4.541 4.541 4.606 -0.065 RESID 82 (T): CA 58.833 58.833 61.493 -2.660 RESID 82 (T): H 8.284 8.284 7.898 0.386 RESID 83 (T): N 119.808 119.808 119.318 0.490 RESID 83 (T): HA 5.576 5.576 5.234 0.342 RESID 83 (T): CA 59.711 59.711 62.105 -2.394 RESID 83 (T): CB 68.486 68.486 70.016 -1.530 RESID 83 (T): H 8.178 8.178 7.928 0.250 RESID 84 (L): N 128.946 128.946 129.720 -0.774 RESID 84 (L): HA 4.787 4.787 4.262 0.525 RESID 84 (L): CA 50.979 50.979 54.240 -3.261 RESID 84 (L): CB 43.114 43.114 42.548 0.566 RESID 84 (L): H 9.103 9.103 9.455 -0.352 RESID 85 (K): N 129.439 129.439 129.032 0.407 RESID 85 (K): HA 5.220 5.220 4.812 0.408 RESID 85 (K): CA 52.028 52.028 54.554 -2.526 RESID 85 (K): CB 32.656 32.656 33.618 -0.962 RESID 85 (K): H 9.336 9.336 8.712 0.624 RESID 86 (V): N 127.719 127.719 127.397 0.322 RESID 86 (V): HA 4.279 4.279 3.853 0.425 RESID 86 (V): CA 59.179 59.179 63.092 -3.913 RESID 86 (V): CB 29.826 29.826 31.885 -2.059 RESID 86 (V): H 9.122 9.122 8.292 0.830 RESID 87 (E): N 126.504 126.504 125.999 0.505 RESID 87 (E): HA 4.215 4.215 4.461 -0.246 RESID 87 (E): CA 55.427 55.427 56.995 -1.568 RESID 87 (E): CB 29.038 29.038 31.281 -2.243 RESID 87 (E): H 8.960 8.960 8.927 0.033 RESID 88 (T): N 109.146 109.146 111.961 -2.815 RESID 88 (T): HA 4.560 4.560 4.453 0.107 RESID 88 (T): CA 57.802 57.802 61.491 -3.689 RESID 88 (T): CB 69.805 69.805 70.521 -0.716 RESID 88 (T): H 7.079 7.079 7.548 -0.469 RESID 89 (G): N 102.665 102.665 111.108 -8.443 RESID 89 (G): CA 42.083 42.083 44.684 -2.601 RESID 89 (G): H 7.984 7.984 8.000 -0.016 RESID 90 (S): N 118.973 118.973 116.501 2.472 RESID 90 (S): HA 4.103 4.103 4.150 -0.047 RESID 90 (S): CA 58.840 58.840 60.962 -2.122 RESID 90 (S): CB 60.079 60.079 62.943 -2.864 RESID 90 (S): H 8.854 8.854 8.555 0.299 RESID 91 (E): N 120.699 120.699 117.750 2.949 RESID 91 (E): HA 3.676 3.676 4.397 -0.721 RESID 91 (E): CA 54.571 54.571 55.254 -0.683 RESID 91 (E): CB 26.627 26.627 29.606 -2.979 RESID 91 (E): H 10.220 10.220 8.158 2.062 RESID 92 (A): N 121.411 121.411 122.240 -0.829 RESID 92 (A): HA 3.691 3.691 4.104 -0.413 RESID 92 (A): CA 50.916 50.916 53.161 -2.245 RESID 92 (A): CB 16.118 16.118 18.343 -2.225 RESID 92 (A): H 7.014 7.014 7.522 -0.508 RESID 93 (G): N 109.056 109.056 112.266 -3.210 RESID 93 (G): CA 42.601 42.601 45.436 -2.835 RESID 93 (G): H 8.706 8.706 8.441 0.265 RESID 94 (T): N 117.255 117.255 116.450 0.805 RESID 94 (T): HA 4.831 4.831 5.430 -0.599 RESID 94 (T): CA 60.491 60.491 61.039 -0.548 RESID 94 (T): CB 66.403 66.403 70.671 -4.268 RESID 94 (T): H 8.637 8.637 8.068 0.569 RESID 95 (Y): N 127.051 127.051 127.016 0.035 RESID 95 (Y): HA 4.564 4.564 4.946 -0.382 RESID 95 (Y): CA 53.889 53.889 57.064 -3.175 RESID 95 (Y): CB 39.733 39.733 42.461 -2.728 RESID 95 (Y): H 10.060 10.060 9.416 0.644 RESID 96 (K): N 119.487 119.487 123.044 -3.557 RESID 96 (K): HA 5.668 5.668 5.380 0.288 RESID 96 (K): CA 50.781 50.781 55.165 -4.384 RESID 96 (K): CB 31.840 31.840 33.798 -1.958 RESID 96 (K): H 8.960 8.960 9.173 -0.213 RESID 97 (K): N 128.866 128.866 123.117 5.749 RESID 97 (K): HA 3.701 3.701 3.795 -0.094 RESID 97 (K): CA 55.022 55.022 56.874 -1.852 RESID 97 (K): CB 30.744 30.744 32.932 -2.188 RESID 97 (K): H 8.729 8.729 8.214 0.515 RESID 98 (Q): N 127.056 127.056 121.049 6.007 RESID 98 (Q): HA 4.244 4.244 4.597 -0.353 RESID 98 (Q): CA 52.689 52.689 54.720 -2.031 RESID 98 (Q): CB 28.065 28.065 32.594 -4.529 RESID 98 (Q): H 8.992 8.992 8.424 0.568 N HA C CA CB H RESID 3 (D): -1.790 -0.370 ----- -3.373 -3.703 -0.155 RESID 4 (W): -3.328 -0.465 ----- -2.255 -4.555 -0.924 RESID 5 (T): 1.409 0.329 ----- -4.371 -1.054 0.836 RESID 6 (E): 1.160 0.121 ----- -3.224 -1.845 -0.546 RESID 7 (L): 0.140 0.160 ----- -3.068 -1.555 0.120 RESID 8 (N): -1.524 -0.513 ----- -2.572 -4.381 0.396 RESID 9 (S): -5.952 -0.460 ----- -1.054 -1.022 -0.636 RESID 10 (N): -1.613 -0.053 ----- -1.862 -2.281 0.329 RESID 11 (N): -0.164 -0.284 ----- -2.729 -3.352 0.485 RESID 12 (I): -0.784 -0.089 ----- -5.399 -2.058 -0.419 RESID 13 (I): -3.091 -0.747 ----- -2.114 -0.609 -0.809 RESID 14 (G): -0.827 ----- ----- -3.876 ----- 0.291 RESID 15 (Y): 0.108 0.060 ----- -2.888 -2.734 0.374 RESID 16 (W): 3.612 -0.256 ----- -3.428 -4.950 0.659 RESID 17 (S): -0.958 0.758 ----- -2.554 -2.589 -0.279 RESID 18 (T): -0.291 ----- ----- ----- -2.479 0.778 RESID 19 (G): 2.942 ----- ----- -1.709 ----- 0.371 RESID 20 (I): -3.092 -0.532 ----- -2.598 -0.584 -0.119 RESID 21 (E): 0.869 -0.132 ----- -2.486 -2.267 0.255 RESID 22 (G): 1.071 ----- ----- -1.672 ----- -0.068 RESID 23 (T): 5.298 0.700 ----- -3.212 -2.047 0.517 RESID 24 (H): 0.446 -0.189 ----- -3.068 -3.953 1.197 RESID 25 (K): 1.994 0.133 ----- -3.225 -3.389 0.127 RESID 26 (L): 4.896 0.254 ----- -1.959 -1.906 0.698 RESID 27 (L): 5.812 0.438 ----- -2.385 -1.598 0.723 RESID 28 (S): 4.233 0.133 ----- -2.739 -2.195 1.354 RESID 29 (F): -2.625 -0.085 ----- -2.993 -3.594 -0.028 RESID 30 (D): -0.421 0.059 ----- -3.697 -2.559 0.585 RESID 31 (E): 8.724 -0.121 ----- -2.501 -2.814 0.959 RESID 32 (D): 1.815 -0.317 ----- -3.045 -3.699 0.775 RESID 33 (G): -2.960 ----- ----- -1.211 ----- -0.517 RESID 34 (T): -0.180 0.773 ----- -3.290 -1.122 0.274 RESID 35 (G): -0.092 ----- ----- 0.724 ----- -0.232 RESID 36 (S): 0.183 -0.173 ----- -1.637 -0.980 0.326 RESID 37 (F): -3.282 0.734 ----- -4.412 -1.676 0.247 RESID 38 (G): 0.952 ----- ----- -0.923 ----- -0.015 RESID 39 (I): -1.918 -0.320 ----- -1.893 -4.160 -0.479 RESID 40 (Y): 1.021 -0.409 ----- -2.411 -2.514 -0.244 RESID 41 (S): -0.831 -0.075 ----- -4.030 -3.635 -0.181 RESID 42 (N): -1.729 -0.191 ----- -3.070 -3.296 -0.069 RESID 43 (A): 2.628 -0.128 ----- -1.891 -3.225 0.419 RESID 44 (T): 2.940 -0.200 ----- -2.090 -2.392 0.619 RESID 45 (P): ----- -0.325 ----- -2.728 -3.572 ----- RESID 46 (I): 3.312 -0.302 ----- -2.580 -3.773 0.361 RESID 47 (S): -2.700 -0.231 ----- -2.758 -2.964 -0.201 RESID 48 (F): 0.380 0.194 ----- -2.076 -1.772 -0.244 RESID 49 (Q): -0.110 0.787 ----- -3.019 -2.627 0.523 RESID 50 (M): 3.257 0.016 ----- -3.024 -4.663 1.027 RESID 51 (F): -0.992 -0.154 ----- -2.885 -2.761 ----- RESID 52 (D): -2.297 0.861 ----- -5.706 -3.404 0.350 RESID 53 (Y): 0.219 0.751 ----- -2.841 -1.229 0.428 RESID 54 (K): -0.615 -0.233 ----- -2.004 -2.142 -0.051 RESID 55 (I): 0.687 -0.255 ----- -3.701 -3.466 0.306 RESID 56 (E): 1.441 0.093 ----- -3.993 -0.897 0.104 RESID 57 (E): 6.733 -0.615 ----- -2.200 -5.116 0.911 RESID 58 (G): -4.236 ----- ----- -2.619 ----- -0.352 RESID 59 (R): 2.807 -0.047 ----- -2.232 -2.423 0.357 RESID 60 (I): -0.479 -0.386 ----- -2.466 -2.434 -0.409 RESID 61 (Y): 4.073 -0.378 ----- -2.125 -3.475 0.412 RESID 62 (I): 2.234 -0.174 ----- -2.451 -5.010 -0.347 RESID 63 (Y): 0.021 0.036 ----- -4.809 -3.358 0.389 RESID 64 (D): -2.641 -0.500 ----- -2.461 -8.619 1.016 RESID 65 (V): -5.648 -0.563 ----- 0.186 -5.651 -0.131 RESID 66 (Y): 1.470 -0.494 ----- -2.464 -2.063 -0.132 RESID 67 (P): ----- -0.623 ----- -2.818 0.285 ----- RESID 68 (D): 2.364 -0.143 ----- -1.777 -4.718 0.106 RESID 69 (E): -1.147 -0.285 ----- -2.513 -3.221 -0.415 RESID 70 (K): -2.977 0.036 ----- -2.987 -0.034 -0.590 RESID 71 (T): 3.064 0.112 ----- -2.204 -2.585 -0.099 RESID 72 (P): ----- 0.228 ----- -1.236 -0.929 ----- RESID 73 (Y): 0.002 0.039 ----- -3.158 -2.241 0.275 RESID 74 (Y): -4.054 0.032 ----- -3.704 -1.638 -0.209 RESID 75 (L): -2.558 -0.221 ----- -2.942 -3.205 0.589 RESID 76 (D): -2.288 0.491 ----- -4.654 -1.286 -1.005 RESID 77 (C): -3.453 0.328 ----- -3.118 -2.205 0.149 RESID 78 (K): 2.191 -0.138 ----- -2.600 -2.259 -0.107 RESID 79 (I): 3.069 0.353 ----- -3.613 -0.925 0.069 RESID 80 (S): 0.608 -0.376 ----- ----- -1.695 0.068 RESID 81 (G): 0.051 ----- ----- -1.790 ----- -0.094 RESID 82 (T): -2.115 -0.065 ----- -2.660 ----- 0.386 RESID 83 (T): 0.490 0.342 ----- -2.394 -1.530 0.250 RESID 84 (L): -0.774 0.525 ----- -3.261 0.566 -0.352 RESID 85 (K): 0.407 0.408 ----- -2.526 -0.962 0.624 RESID 86 (V): 0.322 0.425 ----- -3.913 -2.059 0.830 RESID 87 (E): 0.505 -0.246 ----- -1.568 -2.243 0.033 RESID 88 (T): -2.815 0.107 ----- -3.689 -0.716 -0.469 RESID 89 (G): -8.443 ----- ----- -2.601 ----- -0.016 RESID 90 (S): 2.472 -0.047 ----- -2.122 -2.864 0.299 RESID 91 (E): 2.949 -0.721 ----- -0.683 -2.979 2.062 RESID 92 (A): -0.829 -0.413 ----- -2.245 -2.225 -0.508 RESID 93 (G): -3.210 ----- ----- -2.835 ----- 0.265 RESID 94 (T): 0.805 -0.599 ----- -0.548 -4.268 0.569 RESID 95 (Y): 0.035 -0.382 ----- -3.175 -2.728 0.644 RESID 96 (K): -3.557 0.288 ----- -4.384 -1.958 -0.213 RESID 97 (K): 5.749 -0.094 ----- -1.852 -2.188 0.515 RESID 98 (Q): 6.007 -0.353 ----- -2.031 -4.529 0.568 DATA CS_STAT_INFO N RMS: 2.914 ppm Count: 94 Average Difference: -0.120 +/- 2.928 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 86 Average Difference: 0.056 +/- 0.381 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: 2.862 ppm Count: 95 Average Difference: 2.669 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 2.982 ppm Count: 86 Average Difference: 2.618 +/- 1.436 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 93 Average Difference: -0.175 +/- 0.519 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.968 119.968 124.851 -4.883 RESID 2 (E): HA 4.009 4.009 4.201 -0.192 RESID 2 (E): CA 53.190 53.190 55.864 -2.674 RESID 2 (E): CB 27.574 27.574 30.281 -2.707 RESID 2 (E): H 8.212 8.212 8.484 -0.272 RESID 3 (D): N 122.057 122.057 123.597 -1.540 RESID 3 (D): HA 4.509 4.509 4.840 -0.331 RESID 3 (D): CA 50.691 50.691 53.600 -2.909 RESID 3 (D): CB 38.121 38.121 41.421 -3.300 RESID 3 (D): H 8.209 8.209 7.907 0.302 RESID 4 (W): N 121.397 121.397 122.951 -1.554 RESID 4 (W): HA 4.749 4.749 4.992 -0.243 RESID 4 (W): CA 53.792 53.792 56.100 -2.308 RESID 4 (W): CB 27.994 27.994 31.037 -3.043 RESID 4 (W): H 7.614 7.614 8.424 -0.810 RESID 5 (T): N 117.669 117.669 115.706 1.963 RESID 5 (T): HA 4.733 4.733 4.477 0.256 RESID 5 (T): CA 57.170 57.170 61.609 -4.439 RESID 5 (T): CB 68.444 68.444 69.407 -0.963 RESID 5 (T): H 9.387 9.387 8.724 0.663 RESID 6 (E): N 121.359 121.359 119.265 2.094 RESID 6 (E): HA 4.283 4.283 4.184 0.099 RESID 6 (E): CA 53.743 53.743 57.092 -3.349 RESID 6 (E): CB 28.184 28.184 30.202 -2.018 RESID 6 (E): H 8.027 8.027 8.509 -0.482 RESID 7 (L): N 126.701 126.701 124.272 2.429 RESID 7 (L): HA 4.217 4.217 4.417 -0.200 RESID 7 (L): CA 52.720 52.720 55.112 -2.392 RESID 7 (L): CB 40.595 40.595 42.757 -2.162 RESID 7 (L): H 8.626 8.626 8.501 0.125 RESID 8 (N): N 121.528 121.528 123.217 -1.689 RESID 8 (N): HA 4.611 4.611 4.970 -0.359 RESID 8 (N): CA 49.652 49.652 52.428 -2.776 RESID 8 (N): CB 38.102 38.102 42.379 -4.277 RESID 8 (N): H 9.218 9.218 8.613 0.605 RESID 9 (S): N 109.319 109.319 115.666 -6.347 RESID 9 (S): HA 4.045 4.045 4.436 -0.391 RESID 9 (S): CA 58.381 58.381 60.499 -2.118 RESID 9 (S): CB 60.521 60.521 63.164 -2.643 RESID 9 (S): H 8.268 8.268 8.912 -0.644 RESID 10 (N): N 117.403 117.403 117.049 0.354 RESID 10 (N): HA 4.872 4.872 4.878 -0.006 RESID 10 (N): CA 52.508 52.508 54.962 -2.454 RESID 10 (N): CB 37.905 37.905 38.856 -0.951 RESID 10 (N): H 8.610 8.610 8.375 0.235 RESID 11 (N): N 119.053 119.053 118.929 0.124 RESID 11 (N): HA 4.396 4.396 4.609 -0.213 RESID 11 (N): CA 51.832 51.832 55.511 -3.679 RESID 11 (N): CB 34.355 34.355 37.711 -3.356 RESID 11 (N): H 8.614 8.614 8.545 0.069 RESID 12 (I): N 117.943 117.943 116.536 1.407 RESID 12 (I): HA 4.185 4.185 4.381 -0.196 RESID 12 (I): CA 55.309 55.309 60.023 -4.715 RESID 12 (I): CB 36.651 36.651 38.898 -2.247 RESID 12 (I): H 7.041 7.041 7.366 -0.325 RESID 13 (I): N 118.354 118.354 121.495 -3.141 RESID 13 (I): HA 3.800 3.800 4.143 -0.343 RESID 13 (I): CA 58.469 58.469 60.844 -2.375 RESID 13 (I): CB 34.584 34.584 35.760 -1.175 RESID 13 (I): H 6.635 6.635 7.595 -0.960 RESID 14 (G): N 114.150 114.150 114.417 -0.267 RESID 14 (G): CA 41.496 41.496 44.830 -3.334 RESID 14 (G): H 8.842 8.842 8.496 0.346 RESID 15 (Y): N 119.014 119.014 118.777 0.237 RESID 15 (Y): HA 4.961 4.961 4.717 0.244 RESID 15 (Y): CA 54.499 54.499 58.541 -4.042 RESID 15 (Y): CB 38.075 38.075 40.543 -2.468 RESID 15 (Y): H 8.264 8.264 7.977 0.287 RESID 16 (W): N 124.101 124.101 118.511 5.590 RESID 16 (W): HA 5.175 5.175 5.542 -0.367 RESID 16 (W): CA 52.970 52.970 56.343 -3.373 RESID 16 (W): CB 28.341 28.341 33.682 -5.341 RESID 16 (W): H 9.497 9.497 7.995 1.502 RESID 17 (S): N 115.863 115.863 112.861 3.002 RESID 17 (S): HA 6.272 6.272 4.960 1.312 RESID 17 (S): CA 53.039 53.039 58.305 -5.266 RESID 17 (S): CB 63.415 63.415 65.025 -1.610 RESID 17 (S): H 9.182 9.182 9.020 0.162 RESID 18 (T): N 119.520 119.520 117.285 2.235 RESID 18 (T): CB 67.199 67.199 69.612 -2.413 RESID 18 (T): H 8.996 8.996 8.671 0.325 RESID 19 (G): N 110.006 110.006 109.089 0.917 RESID 19 (G): CA 42.615 42.615 45.620 -3.005 RESID 19 (G): H 8.206 8.206 7.282 0.924 RESID 20 (I): N 111.313 111.313 112.840 -1.527 RESID 20 (I): HA 3.519 3.519 3.960 -0.441 RESID 20 (I): CA 57.765 57.765 60.682 -2.917 RESID 20 (I): CB 37.839 37.839 38.465 -0.625 RESID 20 (I): H 7.953 7.953 8.150 -0.197 RESID 21 (E): N 119.547 119.547 119.795 -0.248 RESID 21 (E): HA 4.463 4.463 4.739 -0.276 RESID 21 (E): CA 52.227 52.227 54.683 -2.456 RESID 21 (E): CB 29.468 29.468 31.340 -1.872 RESID 21 (E): H 7.514 7.514 7.588 -0.074 RESID 22 (G): N 109.534 109.534 108.981 0.553 RESID 22 (G): CA 43.582 43.582 46.335 -2.753 RESID 22 (G): H 8.457 8.457 8.751 -0.294 RESID 23 (T): N 124.632 124.632 119.372 5.260 RESID 23 (T): HA 5.271 5.271 5.206 0.065 RESID 23 (T): CA 60.060 60.060 60.831 -0.771 RESID 23 (T): CB 65.680 65.680 69.905 -4.225 RESID 23 (T): H 8.881 8.881 8.335 0.546 RESID 24 (H): N 122.881 122.881 123.072 -0.191 RESID 24 (H): HA 4.780 4.780 5.026 -0.246 RESID 24 (H): CA 50.970 50.970 53.953 -2.983 RESID 24 (H): CB 27.898 27.898 31.957 -4.059 RESID 24 (H): H 8.919 8.919 8.344 0.575 RESID 25 (K): N 119.738 119.738 119.582 0.156 RESID 25 (K): HA 5.437 5.437 5.006 0.431 RESID 25 (K): CA 52.650 52.650 55.999 -3.349 RESID 25 (K): CB 33.277 33.277 36.275 -2.998 RESID 25 (K): H 8.816 8.816 8.784 0.032 RESID 26 (L): N 126.017 126.017 125.268 0.749 RESID 26 (L): HA 5.825 5.825 4.956 0.869 RESID 26 (L): CA 51.614 51.614 53.180 -1.566 RESID 26 (L): CB 44.544 44.544 43.507 1.038 RESID 26 (L): H 9.420 9.420 8.999 0.421 RESID 27 (L): N 128.825 128.825 127.685 1.140 RESID 27 (L): HA 5.417 5.417 5.015 0.402 RESID 27 (L): CA 50.740 50.740 55.102 -4.362 RESID 27 (L): CB 44.569 44.569 43.504 1.065 RESID 27 (L): H 9.475 9.475 8.865 0.610 RESID 28 (S): N 117.701 117.701 112.726 4.975 RESID 28 (S): HA 5.337 5.337 4.982 0.355 RESID 28 (S): CA 53.530 53.530 56.296 -2.766 RESID 28 (S): CB 63.368 63.368 66.062 -2.694 RESID 28 (S): H 8.859 8.859 8.201 0.658 RESID 29 (F): N 117.319 117.319 118.993 -1.674 RESID 29 (F): HA 4.679 4.679 4.709 -0.030 RESID 29 (F): CA 54.565 54.565 57.779 -3.213 RESID 29 (F): CB 39.104 39.104 42.945 -3.841 RESID 29 (F): H 8.401 8.401 8.867 -0.466 RESID 30 (D): N 123.741 123.741 124.461 -0.720 RESID 30 (D): HA 5.217 5.217 5.004 0.213 RESID 30 (D): CA 50.408 50.408 54.142 -3.734 RESID 30 (D): CB 41.148 41.148 42.498 -1.349 RESID 30 (D): H 9.573 9.573 8.825 0.748 RESID 31 (E): N 127.123 127.123 120.039 7.084 RESID 31 (E): HA 4.127 4.127 4.234 -0.107 RESID 31 (E): CA 56.324 56.324 58.934 -2.610 RESID 31 (E): CB 27.283 27.283 30.489 -3.206 RESID 31 (E): H 9.718 9.718 8.617 1.101 RESID 32 (D): N 119.011 119.011 115.896 3.115 RESID 32 (D): HA 4.443 4.443 4.750 -0.307 RESID 32 (D): CA 50.919 50.919 53.893 -2.974 RESID 32 (D): CB 37.344 37.344 40.386 -3.042 RESID 32 (D): H 8.911 8.911 8.098 0.813 RESID 33 (G): N 106.215 106.215 108.841 -2.626 RESID 33 (G): CA 43.879 43.879 45.152 -1.273 RESID 33 (G): H 7.781 7.781 8.077 -0.296 RESID 34 (T): N 111.570 111.570 111.125 0.445 RESID 34 (T): HA 5.474 5.474 4.584 0.890 RESID 34 (T): CA 57.389 57.389 60.943 -3.554 RESID 34 (T): CB 69.991 69.991 71.705 -1.714 RESID 34 (T): H 7.863 7.863 7.480 0.383 RESID 35 (G): N 106.781 106.781 106.575 0.206 RESID 35 (G): CA 43.233 43.233 42.511 0.722 RESID 35 (G): H 8.235 8.235 8.371 -0.136 RESID 36 (S): N 113.807 113.807 113.318 0.489 RESID 36 (S): HA 4.659 4.659 4.800 -0.141 RESID 36 (S): CA 54.509 54.509 57.538 -3.029 RESID 36 (S): CB 64.821 64.821 67.186 -2.365 RESID 36 (S): H 8.182 8.182 7.930 0.252 RESID 37 (F): N 120.041 120.041 123.778 -3.737 RESID 37 (F): HA 5.885 5.885 5.070 0.815 RESID 37 (F): CA 52.308 52.308 56.374 -4.066 RESID 37 (F): CB 41.174 41.174 43.002 -1.828 RESID 37 (F): H 8.829 8.829 8.218 0.611 RESID 38 (G): N 115.263 115.263 113.332 1.931 RESID 38 (G): CA 42.092 42.092 42.730 -0.638 RESID 38 (G): H 8.936 8.936 8.786 0.150 RESID 39 (I): N 119.791 119.791 120.168 -0.377 RESID 39 (I): HA 4.292 4.292 4.773 -0.481 RESID 39 (I): CA 58.280 58.280 60.015 -1.735 RESID 39 (I): CB 36.838 36.838 41.661 -4.823 RESID 39 (I): H 7.724 7.724 7.538 0.186 RESID 40 (Y): N 125.748 125.748 123.203 2.545 RESID 40 (Y): HA 4.742 4.742 5.131 -0.389 RESID 40 (Y): CA 53.881 53.881 56.448 -2.567 RESID 40 (Y): CB 39.894 39.894 42.371 -2.477 RESID 40 (Y): H 8.782 8.782 9.089 -0.307 RESID 41 (S): N 114.721 114.721 116.785 -2.064 RESID 41 (S): HA 4.689 4.689 5.045 -0.356 RESID 41 (S): CA 53.337 53.337 57.054 -3.717 RESID 41 (S): CB 60.205 60.205 63.889 -3.684 RESID 41 (S): H 8.708 8.708 8.393 0.315 RESID 42 (N): N 124.063 124.063 127.072 -3.009 RESID 42 (N): HA 4.298 4.298 4.354 -0.056 RESID 42 (N): CA 54.083 54.083 56.314 -2.231 RESID 42 (N): CB 34.720 34.720 37.698 -2.978 RESID 42 (N): H 9.239 9.239 9.365 -0.126 RESID 43 (A): N 125.505 125.505 124.878 0.627 RESID 43 (A): HA 4.576 4.576 4.783 -0.207 RESID 43 (A): CA 50.170 50.170 52.487 -2.317 RESID 43 (A): CB 16.678 16.678 19.893 -3.216 RESID 43 (A): H 8.468 8.468 8.038 0.430 RESID 44 (T): N 119.056 119.056 116.748 2.308 RESID 44 (T): HA 4.550 4.550 4.815 -0.265 RESID 44 (T): CA 58.028 58.028 59.925 -1.897 RESID 44 (T): CB 68.176 68.176 70.812 -2.636 RESID 44 (T): H 8.420 8.420 8.239 0.181 RESID 45 (P): HA 3.797 3.797 3.864 -0.067 RESID 45 (P): CA 60.280 60.280 62.981 -2.701 RESID 45 (P): CB 28.488 28.488 32.106 -3.618 RESID 46 (I): N 124.607 124.607 121.275 3.332 RESID 46 (I): HA 4.023 4.023 4.282 -0.259 RESID 46 (I): CA 58.609 58.609 61.080 -2.471 RESID 46 (I): CB 35.652 35.652 39.778 -4.125 RESID 46 (I): H 8.998 8.998 8.545 0.453 RESID 47 (S): N 112.826 112.826 114.878 -2.052 RESID 47 (S): HA 4.474 4.474 4.725 -0.251 RESID 47 (S): CA 54.926 54.926 57.414 -2.489 RESID 47 (S): CB 62.419 62.419 64.934 -2.515 RESID 47 (S): H 7.439 7.439 7.567 -0.128 RESID 48 (F): N 123.266 123.266 119.917 3.349 RESID 48 (F): HA 5.194 5.194 4.787 0.407 RESID 48 (F): CA 55.624 55.624 57.908 -2.284 RESID 48 (F): CB 40.000 40.000 42.417 -2.417 RESID 48 (F): H 8.238 8.238 8.392 -0.154 RESID 49 (Q): N 123.564 123.564 119.873 3.691 RESID 49 (Q): HA 4.935 4.935 4.662 0.273 RESID 49 (Q): CA 51.294 51.294 54.531 -3.237 RESID 49 (Q): CB 29.688 29.688 32.048 -2.360 RESID 49 (Q): H 8.607 8.607 7.751 0.856 RESID 50 (M): N 120.626 120.626 118.483 2.143 RESID 50 (M): HA 4.637 4.637 5.202 -0.565 RESID 50 (M): CA 51.562 51.562 54.511 -2.949 RESID 50 (M): CB 33.549 33.549 37.698 -4.149 RESID 50 (M): H 9.071 9.071 8.544 0.527 RESID 51 (F): N 112.996 112.996 114.156 -1.160 RESID 51 (F): HA 4.928 4.928 5.075 -0.147 RESID 51 (F): CA 53.899 53.899 56.516 -2.617 RESID 51 (F): CB 38.018 38.018 41.145 -3.127 RESID 52 (D): N 118.727 118.727 121.444 -2.717 RESID 52 (D): HA 5.640 5.640 4.831 0.809 RESID 52 (D): CA 50.264 50.264 53.913 -3.649 RESID 52 (D): CB 38.971 38.971 43.785 -4.814 RESID 52 (D): H 8.469 8.469 8.310 0.159 RESID 53 (Y): N 115.709 115.709 115.411 0.298 RESID 53 (Y): HA 6.351 6.351 5.645 0.706 RESID 53 (Y): CA 53.296 53.296 56.248 -2.952 RESID 53 (Y): CB 40.764 40.764 42.071 -1.307 RESID 53 (Y): H 8.725 8.725 8.327 0.398 RESID 54 (K): N 118.766 118.766 119.273 -0.507 RESID 54 (K): HA 4.445 4.445 4.650 -0.205 RESID 54 (K): CA 52.187 52.187 54.117 -1.929 RESID 54 (K): CB 34.819 34.819 37.948 -3.129 RESID 54 (K): H 8.972 8.972 8.961 0.011 RESID 55 (I): N 122.406 122.406 122.888 -0.482 RESID 55 (I): HA 4.796 4.796 4.859 -0.063 RESID 55 (I): CA 56.172 56.172 59.120 -2.948 RESID 55 (I): CB 33.404 33.404 36.408 -3.005 RESID 55 (I): H 8.832 8.832 8.641 0.191 RESID 56 (E): N 128.507 128.507 125.705 2.802 RESID 56 (E): HA 4.575 4.575 4.514 0.061 RESID 56 (E): CA 52.300 52.300 56.358 -4.058 RESID 56 (E): CB 30.432 30.432 30.320 0.112 RESID 56 (E): H 8.787 8.787 9.027 -0.240 RESID 57 (E): N 125.606 125.606 118.264 7.342 RESID 57 (E): HA 3.809 3.809 4.339 -0.530 RESID 57 (E): CA 54.254 54.254 57.242 -2.987 RESID 57 (E): CB 25.445 25.445 29.832 -4.387 RESID 57 (E): H 9.296 9.296 8.226 1.070 RESID 58 (G): N 103.913 103.913 107.282 -3.369 RESID 58 (G): CA 43.401 43.401 45.733 -2.332 RESID 58 (G): H 8.267 8.267 8.557 -0.290 RESID 59 (R): N 119.125 119.125 117.379 1.746 RESID 59 (R): HA 4.787 4.787 4.627 0.160 RESID 59 (R): CA 51.812 51.812 54.066 -2.254 RESID 59 (R): CB 32.023 32.023 33.563 -1.540 RESID 59 (R): H 7.840 7.840 7.585 0.255 RESID 60 (I): N 118.464 118.464 119.882 -1.418 RESID 60 (I): HA 4.409 4.409 4.732 -0.323 RESID 60 (I): CA 58.461 58.461 60.445 -1.984 RESID 60 (I): CB 36.943 36.943 39.090 -2.147 RESID 60 (I): H 8.150 8.150 8.469 -0.319 RESID 61 (Y): N 130.267 130.267 130.740 -0.473 RESID 61 (Y): HA 4.399 4.399 4.560 -0.161 RESID 61 (Y): CA 53.435 53.435 57.496 -4.061 RESID 61 (Y): CB 37.443 37.443 38.972 -1.529 RESID 61 (Y): H 9.304 9.304 9.194 0.110 RESID 62 (I): N 129.152 129.152 127.252 1.900 RESID 62 (I): HA 4.035 4.035 4.397 -0.362 RESID 62 (I): CA 55.538 55.538 58.443 -2.905 RESID 62 (I): CB 33.654 33.654 38.632 -4.978 RESID 62 (I): H 8.326 8.326 8.605 -0.279 RESID 63 (Y): N 119.836 119.836 120.297 -0.461 RESID 63 (Y): HA 4.563 4.563 4.475 0.088 RESID 63 (Y): CA 52.035 52.035 56.295 -4.260 RESID 63 (Y): CB 36.267 36.267 40.090 -3.823 RESID 63 (Y): H 8.397 8.397 7.893 0.504 RESID 64 (D): N 117.747 117.747 120.304 -2.557 RESID 64 (D): HA 4.270 4.270 4.661 -0.391 RESID 64 (D): CA 51.384 51.384 54.182 -2.798 RESID 64 (D): CB 35.510 35.510 42.902 -7.392 RESID 64 (D): H 8.570 8.570 7.645 0.925 RESID 65 (V): N 117.619 117.619 122.908 -5.289 RESID 65 (V): HA 4.329 4.329 5.006 -0.677 RESID 65 (V): CA 61.015 61.015 60.769 0.246 RESID 65 (V): CB 29.350 29.350 35.652 -6.302 RESID 65 (V): H 8.116 8.116 8.093 0.023 RESID 66 (Y): N 127.317 127.317 124.829 2.488 RESID 66 (Y): HA 4.567 4.567 5.059 -0.492 RESID 66 (Y): CA 53.116 53.116 56.041 -2.925 RESID 66 (Y): CB 39.090 39.090 40.881 -1.791 RESID 66 (Y): H 8.911 8.911 8.588 0.323 RESID 67 (P): HA 3.778 3.778 4.401 -0.623 RESID 67 (P): CA 60.736 60.736 63.535 -2.799 RESID 67 (P): CB 32.039 32.039 31.707 0.332 RESID 68 (D): N 122.446 122.446 120.539 1.907 RESID 68 (D): HA 4.595 4.595 4.769 -0.174 RESID 68 (D): CA 51.405 51.405 53.539 -2.134 RESID 68 (D): CB 37.732 37.732 41.585 -3.853 RESID 68 (D): H 8.017 8.017 7.798 0.219 RESID 69 (E): N 121.842 121.842 123.377 -1.535 RESID 69 (E): HA 4.167 4.167 4.163 0.004 RESID 69 (E): CA 54.191 54.191 56.187 -1.996 RESID 69 (E): CB 27.200 27.200 30.645 -3.445 RESID 69 (E): H 8.109 8.109 8.570 -0.461 RESID 70 (K): N 121.975 121.975 121.729 0.246 RESID 70 (K): HA 4.532 4.532 4.524 0.008 RESID 70 (K): CA 52.097 52.097 54.485 -2.388 RESID 70 (K): CB 33.247 33.247 34.006 -0.759 RESID 70 (K): H 7.646 7.646 8.103 -0.457 RESID 71 (T): N 120.177 120.177 117.414 2.763 RESID 71 (T): HA 4.386 4.386 4.283 0.103 RESID 71 (T): CA 58.759 58.759 60.773 -2.014 RESID 71 (T): CB 66.724 66.724 69.406 -2.682 RESID 71 (T): H 8.258 8.258 8.355 -0.097 RESID 72 (P): HA 4.389 4.389 4.155 0.234 RESID 72 (P): CA 61.688 61.688 62.834 -1.146 RESID 72 (P): CB 31.440 31.440 32.513 -1.073 RESID 73 (Y): N 118.747 118.747 118.538 0.209 RESID 73 (Y): HA 4.857 4.857 4.897 -0.040 RESID 73 (Y): CA 52.643 52.643 55.638 -2.995 RESID 73 (Y): CB 37.470 37.470 39.243 -1.774 RESID 73 (Y): H 7.988 7.988 8.003 -0.015 RESID 74 (Y): N 114.692 114.692 119.421 -4.729 RESID 74 (Y): HA 5.548 5.548 5.480 0.068 RESID 74 (Y): CA 53.855 53.855 56.571 -2.716 RESID 74 (Y): CB 39.316 39.316 40.555 -1.239 RESID 74 (Y): H 8.370 8.370 8.727 -0.357 RESID 75 (L): N 120.717 120.717 126.222 -5.505 RESID 75 (L): HA 4.456 4.456 4.563 -0.107 RESID 75 (L): CA 50.648 50.648 53.766 -3.118 RESID 75 (L): CB 41.979 41.979 43.121 -1.142 RESID 75 (L): H 9.467 9.467 9.100 0.367 RESID 76 (D): N 123.675 123.675 125.876 -2.201 RESID 76 (D): HA 5.041 5.041 4.565 0.476 RESID 76 (D): CA 51.324 51.324 56.035 -4.711 RESID 76 (D): CB 39.376 39.376 40.147 -0.771 RESID 76 (D): H 7.825 7.825 8.855 -1.030 RESID 77 (C): N 118.147 118.147 118.892 -0.745 RESID 77 (C): HA 5.514 5.514 5.258 0.256 RESID 77 (C): CA 53.205 53.205 55.462 -2.257 RESID 77 (C): CB 30.347 30.347 31.941 -1.594 RESID 77 (C): H 8.504 8.504 8.228 0.276 RESID 78 (K): N 119.791 119.791 119.355 0.436 RESID 78 (K): HA 4.398 4.398 4.526 -0.128 RESID 78 (K): CA 52.033 52.033 54.970 -2.937 RESID 78 (K): CB 33.618 33.618 35.609 -1.991 RESID 78 (K): H 8.483 8.483 8.371 0.112 RESID 79 (I): N 122.179 122.179 119.577 2.602 RESID 79 (I): HA 5.410 5.410 4.942 0.468 RESID 79 (I): CA 56.581 56.581 59.742 -3.161 RESID 79 (I): CB 41.302 41.302 42.122 -0.820 RESID 79 (I): H 8.923 8.923 8.528 0.395 RESID 80 (S): N 122.640 122.640 119.097 3.543 RESID 80 (S): HA 4.760 4.760 5.039 -0.279 RESID 80 (S): CB 62.504 62.504 65.369 -2.865 RESID 80 (S): H 9.150 9.150 9.243 -0.093 RESID 81 (G): N 111.781 111.781 111.817 -0.036 RESID 81 (G): CA 44.910 44.910 45.993 -1.083 RESID 81 (G): H 8.832 8.832 8.459 0.373 RESID 82 (T): N 110.902 110.902 115.398 -4.496 RESID 82 (T): HA 4.541 4.541 4.530 0.011 RESID 82 (T): CA 58.833 58.833 61.792 -2.959 RESID 82 (T): H 8.284 8.284 8.238 0.046 RESID 83 (T): N 119.808 119.808 120.813 -1.005 RESID 83 (T): HA 5.576 5.576 5.253 0.323 RESID 83 (T): CA 59.711 59.711 62.251 -2.540 RESID 83 (T): CB 68.486 68.486 69.968 -1.482 RESID 83 (T): H 8.178 8.178 8.134 0.044 RESID 84 (L): N 128.946 128.946 128.655 0.291 RESID 84 (L): HA 4.787 4.787 4.119 0.668 RESID 84 (L): CA 50.979 50.979 54.522 -3.542 RESID 84 (L): CB 43.114 43.114 43.175 -0.061 RESID 84 (L): H 9.103 9.103 9.311 -0.208 RESID 85 (K): N 129.439 129.439 127.207 2.232 RESID 85 (K): HA 5.220 5.220 4.820 0.400 RESID 85 (K): CA 52.028 52.028 54.569 -2.541 RESID 85 (K): CB 32.656 32.656 33.151 -0.495 RESID 85 (K): H 9.336 9.336 8.571 0.765 RESID 86 (V): N 127.719 127.719 127.721 -0.002 RESID 86 (V): HA 4.279 4.279 3.929 0.350 RESID 86 (V): CA 59.179 59.179 63.144 -3.965 RESID 86 (V): CB 29.826 29.826 32.192 -2.366 RESID 86 (V): H 9.122 9.122 8.139 0.983 RESID 87 (E): N 126.504 126.504 127.861 -1.357 RESID 87 (E): HA 4.215 4.215 4.452 -0.237 RESID 87 (E): CA 55.427 55.427 57.050 -1.623 RESID 87 (E): CB 29.038 29.038 31.277 -2.239 RESID 87 (E): H 8.960 8.960 9.064 -0.104 RESID 88 (T): N 109.146 109.146 111.868 -2.722 RESID 88 (T): HA 4.560 4.560 4.428 0.132 RESID 88 (T): CA 57.802 57.802 61.606 -3.804 RESID 88 (T): CB 69.805 69.805 70.702 -0.897 RESID 88 (T): H 7.079 7.079 7.523 -0.444 RESID 89 (G): N 102.665 102.665 110.284 -7.619 RESID 89 (G): CA 42.083 42.083 44.405 -2.322 RESID 89 (G): H 7.984 7.984 8.109 -0.125 RESID 90 (S): N 118.973 118.973 116.621 2.352 RESID 90 (S): HA 4.103 4.103 4.013 0.090 RESID 90 (S): CA 58.840 58.840 60.552 -1.712 RESID 90 (S): CB 60.079 60.079 62.802 -2.723 RESID 90 (S): H 8.854 8.854 8.559 0.295 RESID 91 (E): N 120.699 120.699 117.679 3.020 RESID 91 (E): HA 3.676 3.676 4.358 -0.682 RESID 91 (E): CA 54.571 54.571 54.920 -0.349 RESID 91 (E): CB 26.627 26.627 29.135 -2.508 RESID 91 (E): H 10.220 10.220 8.029 2.191 RESID 92 (A): N 121.411 121.411 122.650 -1.239 RESID 92 (A): HA 3.691 3.691 4.136 -0.445 RESID 92 (A): CA 50.916 50.916 53.215 -2.299 RESID 92 (A): CB 16.118 16.118 18.348 -2.229 RESID 92 (A): H 7.014 7.014 7.305 -0.291 RESID 93 (G): N 109.056 109.056 111.583 -2.527 RESID 93 (G): CA 42.601 42.601 45.529 -2.928 RESID 93 (G): H 8.706 8.706 8.033 0.673 RESID 94 (T): N 117.255 117.255 116.538 0.717 RESID 94 (T): HA 4.831 4.831 5.477 -0.646 RESID 94 (T): CA 60.491 60.491 59.546 0.945 RESID 94 (T): CB 66.403 66.403 69.971 -3.568 RESID 94 (T): H 8.637 8.637 8.300 0.337 RESID 95 (Y): N 127.051 127.051 126.915 0.136 RESID 95 (Y): HA 4.564 4.564 5.555 -0.991 RESID 95 (Y): CA 53.889 53.889 56.139 -2.250 RESID 95 (Y): CB 39.733 39.733 42.658 -2.925 RESID 95 (Y): H 10.060 10.060 9.020 1.040 RESID 96 (K): N 119.487 119.487 121.803 -2.316 RESID 96 (K): HA 5.668 5.668 5.477 0.191 RESID 96 (K): CA 50.781 50.781 54.301 -3.520 RESID 96 (K): CB 31.840 31.840 35.269 -3.429 RESID 96 (K): H 8.960 8.960 9.196 -0.236 RESID 97 (K): N 128.866 128.866 125.124 3.742 RESID 97 (K): HA 3.701 3.701 3.272 0.429 RESID 97 (K): CA 55.022 55.022 57.308 -2.286 RESID 97 (K): CB 30.744 30.744 32.592 -1.848 RESID 97 (K): H 8.729 8.729 8.590 0.139 RESID 98 (Q): N 127.056 127.056 122.450 4.606 RESID 98 (Q): HA 4.244 4.244 4.549 -0.305 RESID 98 (Q): CA 52.689 52.689 54.693 -2.004 RESID 98 (Q): CB 28.065 28.065 32.453 -4.388 RESID 98 (Q): H 8.992 8.992 8.184 0.808 N HA C CA CB H RESID 3 (D): -1.540 -0.331 ----- -2.909 -3.300 0.302 RESID 4 (W): -1.554 -0.243 ----- -2.308 -3.043 -0.810 RESID 5 (T): 1.963 0.256 ----- -4.439 -0.963 0.663 RESID 6 (E): 2.094 0.099 ----- -3.349 -2.018 -0.482 RESID 7 (L): 2.429 -0.200 ----- -2.392 -2.162 0.125 RESID 8 (N): -1.689 -0.359 ----- -2.776 -4.277 0.605 RESID 9 (S): -6.347 -0.391 ----- -2.118 -2.643 -0.644 RESID 10 (N): 0.354 -0.006 ----- -2.454 -0.951 0.235 RESID 11 (N): 0.124 -0.213 ----- -3.679 -3.356 0.069 RESID 12 (I): 1.407 -0.196 ----- -4.715 -2.247 -0.325 RESID 13 (I): -3.141 -0.343 ----- -2.375 -1.175 -0.960 RESID 14 (G): -0.267 ----- ----- -3.334 ----- 0.346 RESID 15 (Y): 0.237 0.244 ----- -4.042 -2.468 0.287 RESID 16 (W): 5.590 -0.367 ----- -3.373 -5.341 1.502 RESID 17 (S): 3.002 1.312 ----- -5.266 -1.610 0.162 RESID 18 (T): 2.235 ----- ----- ----- -2.413 0.325 RESID 19 (G): 0.917 ----- ----- -3.005 ----- 0.924 RESID 20 (I): -1.527 -0.441 ----- -2.917 -0.625 -0.197 RESID 21 (E): -0.248 -0.276 ----- -2.456 -1.872 -0.074 RESID 22 (G): 0.553 ----- ----- -2.753 ----- -0.294 RESID 23 (T): 5.260 0.065 ----- -0.771 -4.225 0.546 RESID 24 (H): -0.191 -0.246 ----- -2.983 -4.059 0.575 RESID 25 (K): 0.156 0.431 ----- -3.349 -2.998 0.032 RESID 26 (L): 0.749 0.869 ----- -1.566 1.038 0.421 RESID 27 (L): 1.140 0.402 ----- -4.362 1.065 0.610 RESID 28 (S): 4.975 0.355 ----- -2.766 -2.694 0.658 RESID 29 (F): -1.674 -0.030 ----- -3.213 -3.841 -0.466 RESID 30 (D): -0.720 0.213 ----- -3.734 -1.349 0.748 RESID 31 (E): 7.084 -0.107 ----- -2.610 -3.206 1.101 RESID 32 (D): 3.115 -0.307 ----- -2.974 -3.042 0.813 RESID 33 (G): -2.626 ----- ----- -1.273 ----- -0.296 RESID 34 (T): 0.445 0.890 ----- -3.554 -1.714 0.383 RESID 35 (G): 0.206 ----- ----- 0.722 ----- -0.136 RESID 36 (S): 0.489 -0.141 ----- -3.029 -2.365 0.252 RESID 37 (F): -3.737 0.815 ----- -4.066 -1.828 0.611 RESID 38 (G): 1.931 ----- ----- -0.638 ----- 0.150 RESID 39 (I): -0.377 -0.481 ----- -1.735 -4.823 0.186 RESID 40 (Y): 2.545 -0.389 ----- -2.567 -2.477 -0.307 RESID 41 (S): -2.064 -0.356 ----- -3.717 -3.684 0.315 RESID 42 (N): -3.009 -0.056 ----- -2.231 -2.978 -0.126 RESID 43 (A): 0.627 -0.207 ----- -2.317 -3.216 0.430 RESID 44 (T): 2.308 -0.265 ----- -1.897 -2.636 0.181 RESID 45 (P): ----- -0.067 ----- -2.701 -3.618 ----- RESID 46 (I): 3.332 -0.259 ----- -2.471 -4.125 0.453 RESID 47 (S): -2.052 -0.251 ----- -2.489 -2.515 -0.128 RESID 48 (F): 3.349 0.407 ----- -2.284 -2.417 -0.154 RESID 49 (Q): 3.691 0.273 ----- -3.237 -2.360 0.856 RESID 50 (M): 2.143 -0.565 ----- -2.949 -4.149 0.527 RESID 51 (F): -1.160 -0.147 ----- -2.617 -3.127 ----- RESID 52 (D): -2.717 0.809 ----- -3.649 -4.814 0.159 RESID 53 (Y): 0.298 0.706 ----- -2.952 -1.307 0.398 RESID 54 (K): -0.507 -0.205 ----- -1.929 -3.129 0.011 RESID 55 (I): -0.482 -0.063 ----- -2.948 -3.005 0.191 RESID 56 (E): 2.802 0.061 ----- -4.058 0.112 -0.240 RESID 57 (E): 7.342 -0.530 ----- -2.987 -4.387 1.070 RESID 58 (G): -3.369 ----- ----- -2.332 ----- -0.290 RESID 59 (R): 1.746 0.160 ----- -2.254 -1.540 0.255 RESID 60 (I): -1.418 -0.323 ----- -1.984 -2.147 -0.319 RESID 61 (Y): -0.473 -0.161 ----- -4.061 -1.529 0.110 RESID 62 (I): 1.900 -0.362 ----- -2.905 -4.978 -0.279 RESID 63 (Y): -0.461 0.088 ----- -4.260 -3.823 0.504 RESID 64 (D): -2.557 -0.391 ----- -2.798 -7.392 0.925 RESID 65 (V): -5.289 -0.677 ----- 0.246 -6.302 0.023 RESID 66 (Y): 2.488 -0.492 ----- -2.925 -1.791 0.323 RESID 67 (P): ----- -0.623 ----- -2.799 0.332 ----- RESID 68 (D): 1.907 -0.174 ----- -2.134 -3.853 0.219 RESID 69 (E): -1.535 0.004 ----- -1.996 -3.445 -0.461 RESID 70 (K): 0.246 0.008 ----- -2.388 -0.759 -0.457 RESID 71 (T): 2.763 0.103 ----- -2.014 -2.682 -0.097 RESID 72 (P): ----- 0.234 ----- -1.146 -1.073 ----- RESID 73 (Y): 0.209 -0.040 ----- -2.995 -1.774 -0.015 RESID 74 (Y): -4.729 0.068 ----- -2.716 -1.239 -0.357 RESID 75 (L): -5.505 -0.107 ----- -3.118 -1.142 0.367 RESID 76 (D): -2.201 0.476 ----- -4.711 -0.771 -1.030 RESID 77 (C): -0.745 0.256 ----- -2.257 -1.594 0.276 RESID 78 (K): 0.436 -0.128 ----- -2.937 -1.991 0.112 RESID 79 (I): 2.602 0.468 ----- -3.161 -0.820 0.395 RESID 80 (S): 3.543 -0.279 ----- ----- -2.865 -0.093 RESID 81 (G): -0.036 ----- ----- -1.083 ----- 0.373 RESID 82 (T): -4.496 0.011 ----- -2.959 ----- 0.046 RESID 83 (T): -1.005 0.323 ----- -2.540 -1.482 0.044 RESID 84 (L): 0.291 0.668 ----- -3.542 -0.061 -0.208 RESID 85 (K): 2.232 0.400 ----- -2.541 -0.495 0.765 RESID 86 (V): -0.002 0.350 ----- -3.965 -2.366 0.983 RESID 87 (E): -1.357 -0.237 ----- -1.623 -2.239 -0.104 RESID 88 (T): -2.722 0.132 ----- -3.804 -0.897 -0.444 RESID 89 (G): -7.619 ----- ----- -2.322 ----- -0.125 RESID 90 (S): 2.352 0.090 ----- -1.712 -2.723 0.295 RESID 91 (E): 3.020 -0.682 ----- -0.349 -2.508 2.191 RESID 92 (A): -1.239 -0.445 ----- -2.299 -2.229 -0.291 RESID 93 (G): -2.527 ----- ----- -2.928 ----- 0.673 RESID 94 (T): 0.717 -0.646 ----- 0.945 -3.568 0.337 RESID 95 (Y): 0.136 -0.991 ----- -2.250 -2.925 1.040 RESID 96 (K): -2.316 0.191 ----- -3.520 -3.429 -0.236 RESID 97 (K): 3.742 0.429 ----- -2.286 -1.848 0.139 RESID 98 (Q): 4.606 -0.305 ----- -2.004 -4.388 0.808 DATA CS_STAT_INFO N RMS: 2.807 ppm Count: 94 Average Difference: -0.167 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 86 Average Difference: 0.031 +/- 0.409 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: 2.875 ppm Count: 95 Average Difference: 2.670 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 2.909 ppm Count: 86 Average Difference: 2.504 +/- 1.489 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 93 Average Difference: -0.190 +/- 0.517 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.968 119.968 121.232 -1.264 RESID 2 (E): HA 4.009 4.009 4.380 -0.371 RESID 2 (E): CA 53.190 53.190 56.233 -3.043 RESID 2 (E): CB 27.574 27.574 32.595 -5.021 RESID 2 (E): H 8.212 8.212 8.451 -0.239 RESID 3 (D): N 122.057 122.057 122.536 -0.479 RESID 3 (D): HA 4.509 4.509 5.052 -0.543 RESID 3 (D): CA 50.691 50.691 53.836 -3.145 RESID 3 (D): CB 38.121 38.121 41.407 -3.286 RESID 3 (D): H 8.209 8.209 8.411 -0.202 RESID 4 (W): N 121.397 121.397 122.819 -1.422 RESID 4 (W): HA 4.749 4.749 4.794 -0.045 RESID 4 (W): CA 53.792 53.792 56.491 -2.699 RESID 4 (W): CB 27.994 27.994 30.636 -2.642 RESID 4 (W): H 7.614 7.614 8.460 -0.847 RESID 5 (T): N 117.669 117.669 114.438 3.231 RESID 5 (T): HA 4.733 4.733 4.631 0.102 RESID 5 (T): CA 57.170 57.170 61.200 -4.030 RESID 5 (T): CB 68.444 68.444 71.229 -2.785 RESID 5 (T): H 9.387 9.387 8.947 0.440 RESID 6 (E): N 121.359 121.359 121.354 0.005 RESID 6 (E): HA 4.283 4.283 4.228 0.055 RESID 6 (E): CA 53.743 53.743 57.273 -3.530 RESID 6 (E): CB 28.184 28.184 29.963 -1.779 RESID 6 (E): H 8.027 8.027 8.715 -0.688 RESID 7 (L): N 126.701 126.701 128.587 -1.886 RESID 7 (L): HA 4.217 4.217 4.375 -0.158 RESID 7 (L): CA 52.720 52.720 54.888 -2.167 RESID 7 (L): CB 40.595 40.595 41.671 -1.076 RESID 7 (L): H 8.626 8.626 8.626 0.000 RESID 8 (N): N 121.528 121.528 123.173 -1.645 RESID 8 (N): HA 4.611 4.611 4.902 -0.291 RESID 8 (N): CA 49.652 49.652 52.764 -3.112 RESID 8 (N): CB 38.102 38.102 40.324 -2.222 RESID 8 (N): H 9.218 9.218 7.773 1.445 RESID 9 (S): N 109.319 109.319 117.143 -7.824 RESID 9 (S): HA 4.045 4.045 4.250 -0.205 RESID 9 (S): CA 58.381 58.381 62.031 -3.650 RESID 9 (S): CB 60.521 60.521 63.464 -2.943 RESID 9 (S): H 8.268 8.268 8.930 -0.662 RESID 10 (N): N 117.403 117.403 114.805 2.598 RESID 10 (N): HA 4.872 4.872 4.640 0.232 RESID 10 (N): CA 52.508 52.508 54.750 -2.242 RESID 10 (N): CB 37.905 37.905 38.667 -0.762 RESID 10 (N): H 8.610 8.610 8.548 0.062 RESID 11 (N): N 119.053 119.053 117.912 1.141 RESID 11 (N): HA 4.396 4.396 4.702 -0.306 RESID 11 (N): CA 51.832 51.832 55.110 -3.278 RESID 11 (N): CB 34.355 34.355 38.723 -4.368 RESID 11 (N): H 8.614 8.614 7.545 1.069 RESID 12 (I): N 117.943 117.943 118.913 -0.970 RESID 12 (I): HA 4.185 4.185 4.164 0.021 RESID 12 (I): CA 55.309 55.309 60.599 -5.290 RESID 12 (I): CB 36.651 36.651 38.482 -1.831 RESID 12 (I): H 7.041 7.041 7.363 -0.322 RESID 13 (I): N 118.354 118.354 120.469 -2.115 RESID 13 (I): HA 3.800 3.800 4.268 -0.468 RESID 13 (I): CA 58.469 58.469 61.645 -3.176 RESID 13 (I): CB 34.584 34.584 35.503 -0.919 RESID 13 (I): H 6.635 6.635 7.405 -0.770 RESID 14 (G): N 114.150 114.150 113.684 0.466 RESID 14 (G): CA 41.496 41.496 44.618 -3.123 RESID 14 (G): H 8.842 8.842 8.659 0.183 RESID 15 (Y): N 119.014 119.014 119.000 0.014 RESID 15 (Y): HA 4.961 4.961 5.030 -0.069 RESID 15 (Y): CA 54.499 54.499 57.418 -2.919 RESID 15 (Y): CB 38.075 38.075 41.071 -2.996 RESID 15 (Y): H 8.264 8.264 7.753 0.511 RESID 16 (W): N 124.101 124.101 118.721 5.380 RESID 16 (W): HA 5.175 5.175 4.970 0.205 RESID 16 (W): CA 52.970 52.970 57.037 -4.067 RESID 16 (W): CB 28.341 28.341 33.284 -4.943 RESID 16 (W): H 9.497 9.497 8.579 0.918 RESID 17 (S): N 115.863 115.863 114.891 0.972 RESID 17 (S): HA 6.272 6.272 5.636 0.636 RESID 17 (S): CA 53.039 53.039 56.238 -3.199 RESID 17 (S): CB 63.415 63.415 65.535 -2.120 RESID 17 (S): H 9.182 9.182 8.716 0.466 RESID 18 (T): N 119.520 119.520 116.156 3.364 RESID 18 (T): CB 67.199 67.199 69.645 -2.446 RESID 18 (T): H 8.996 8.996 8.840 0.156 RESID 19 (G): N 110.006 110.006 109.374 0.632 RESID 19 (G): CA 42.615 42.615 45.354 -2.739 RESID 19 (G): H 8.206 8.206 7.459 0.747 RESID 20 (I): N 111.313 111.313 113.234 -1.921 RESID 20 (I): HA 3.519 3.519 3.957 -0.438 RESID 20 (I): CA 57.765 57.765 60.309 -2.544 RESID 20 (I): CB 37.839 37.839 38.550 -0.711 RESID 20 (I): H 7.953 7.953 8.219 -0.266 RESID 21 (E): N 119.547 119.547 119.908 -0.361 RESID 21 (E): HA 4.463 4.463 4.649 -0.186 RESID 21 (E): CA 52.227 52.227 54.703 -2.475 RESID 21 (E): CB 29.468 29.468 32.625 -3.157 RESID 21 (E): H 7.514 7.514 7.724 -0.210 RESID 22 (G): N 109.534 109.534 109.189 0.345 RESID 22 (G): CA 43.582 43.582 46.522 -2.940 RESID 22 (G): H 8.457 8.457 8.530 -0.073 RESID 23 (T): N 124.632 124.632 120.010 4.622 RESID 23 (T): HA 5.271 5.271 5.136 0.135 RESID 23 (T): CA 60.060 60.060 61.789 -1.729 RESID 23 (T): CB 65.680 65.680 69.444 -3.764 RESID 23 (T): H 8.881 8.881 8.376 0.505 RESID 24 (H): N 122.881 122.881 123.713 -0.832 RESID 24 (H): HA 4.780 4.780 5.146 -0.366 RESID 24 (H): CA 50.970 50.970 53.472 -2.502 RESID 24 (H): CB 27.898 27.898 32.814 -4.916 RESID 24 (H): H 8.919 8.919 8.691 0.228 RESID 25 (K): N 119.738 119.738 118.663 1.075 RESID 25 (K): HA 5.437 5.437 5.091 0.346 RESID 25 (K): CA 52.650 52.650 54.919 -2.269 RESID 25 (K): CB 33.277 33.277 36.015 -2.738 RESID 25 (K): H 8.816 8.816 8.903 -0.087 RESID 26 (L): N 126.017 126.017 124.910 1.107 RESID 26 (L): HA 5.825 5.825 5.121 0.704 RESID 26 (L): CA 51.614 51.614 53.568 -1.954 RESID 26 (L): CB 44.544 44.544 43.550 0.994 RESID 26 (L): H 9.420 9.420 8.677 0.743 RESID 27 (L): N 128.825 128.825 127.697 1.128 RESID 27 (L): HA 5.417 5.417 5.108 0.309 RESID 27 (L): CA 50.740 50.740 53.928 -3.188 RESID 27 (L): CB 44.569 44.569 44.233 0.336 RESID 27 (L): H 9.475 9.475 7.936 1.539 RESID 28 (S): N 117.701 117.701 113.563 4.138 RESID 28 (S): HA 5.337 5.337 4.784 0.553 RESID 28 (S): CA 53.530 53.530 57.034 -3.504 RESID 28 (S): CB 63.368 63.368 64.770 -1.403 RESID 28 (S): H 8.859 8.859 7.779 1.080 RESID 29 (F): N 117.319 117.319 122.830 -5.511 RESID 29 (F): HA 4.679 4.679 5.056 -0.377 RESID 29 (F): CA 54.565 54.565 57.179 -2.614 RESID 29 (F): CB 39.104 39.104 41.740 -2.636 RESID 29 (F): H 8.401 8.401 9.317 -0.916 RESID 30 (D): N 123.741 123.741 125.490 -1.749 RESID 30 (D): HA 5.217 5.217 4.969 0.248 RESID 30 (D): CA 50.408 50.408 54.255 -3.847 RESID 30 (D): CB 41.148 41.148 42.986 -1.838 RESID 30 (D): H 9.573 9.573 8.507 1.066 RESID 31 (E): N 127.123 127.123 118.765 8.358 RESID 31 (E): HA 4.127 4.127 4.263 -0.136 RESID 31 (E): CA 56.324 56.324 57.885 -1.561 RESID 31 (E): CB 27.283 27.283 30.134 -2.851 RESID 31 (E): H 9.718 9.718 8.620 1.098 RESID 32 (D): N 119.011 119.011 117.188 1.823 RESID 32 (D): HA 4.443 4.443 4.697 -0.254 RESID 32 (D): CA 50.919 50.919 53.969 -3.050 RESID 32 (D): CB 37.344 37.344 40.973 -3.629 RESID 32 (D): H 8.911 8.911 8.133 0.778 RESID 33 (G): N 106.215 106.215 109.169 -2.954 RESID 33 (G): CA 43.879 43.879 44.856 -0.977 RESID 33 (G): H 7.781 7.781 8.289 -0.508 RESID 34 (T): N 111.570 111.570 112.133 -0.563 RESID 34 (T): HA 5.474 5.474 4.504 0.970 RESID 34 (T): CA 57.389 57.389 60.655 -3.266 RESID 34 (T): CB 69.991 69.991 71.160 -1.169 RESID 34 (T): H 7.863 7.863 7.847 0.016 RESID 35 (G): N 106.781 106.781 106.617 0.164 RESID 35 (G): CA 43.233 43.233 43.087 0.146 RESID 35 (G): H 8.235 8.235 8.523 -0.288 RESID 36 (S): N 113.807 113.807 113.144 0.663 RESID 36 (S): HA 4.659 4.659 4.634 0.025 RESID 36 (S): CA 54.509 54.509 57.156 -2.647 RESID 36 (S): CB 64.821 64.821 67.182 -2.361 RESID 36 (S): H 8.182 8.182 7.494 0.688 RESID 37 (F): N 120.041 120.041 121.639 -1.598 RESID 37 (F): HA 5.885 5.885 5.161 0.724 RESID 37 (F): CA 52.308 52.308 56.539 -4.231 RESID 37 (F): CB 41.174 41.174 43.489 -2.315 RESID 37 (F): H 8.829 8.829 8.450 0.379 RESID 38 (G): N 115.263 115.263 111.701 3.562 RESID 38 (G): CA 42.092 42.092 43.250 -1.158 RESID 38 (G): H 8.936 8.936 8.399 0.537 RESID 39 (I): N 119.791 119.791 120.502 -0.711 RESID 39 (I): HA 4.292 4.292 4.615 -0.323 RESID 39 (I): CA 58.280 58.280 60.560 -2.280 RESID 39 (I): CB 36.838 36.838 40.792 -3.954 RESID 39 (I): H 7.724 7.724 7.802 -0.078 RESID 40 (Y): N 125.748 125.748 126.770 -1.022 RESID 40 (Y): HA 4.742 4.742 5.130 -0.388 RESID 40 (Y): CA 53.881 53.881 56.131 -2.250 RESID 40 (Y): CB 39.894 39.894 41.198 -1.304 RESID 40 (Y): H 8.782 8.782 9.295 -0.513 RESID 41 (S): N 114.721 114.721 119.086 -4.365 RESID 41 (S): HA 4.689 4.689 4.977 -0.288 RESID 41 (S): CA 53.337 53.337 58.131 -4.794 RESID 41 (S): CB 60.205 60.205 63.689 -3.484 RESID 41 (S): H 8.708 8.708 8.639 0.069 RESID 42 (N): N 124.063 124.063 125.969 -1.906 RESID 42 (N): HA 4.298 4.298 4.310 -0.012 RESID 42 (N): CA 54.083 54.083 57.183 -3.100 RESID 42 (N): CB 34.720 34.720 37.967 -3.247 RESID 42 (N): H 9.239 9.239 9.205 0.034 RESID 43 (A): N 125.505 125.505 122.814 2.691 RESID 43 (A): HA 4.576 4.576 4.785 -0.209 RESID 43 (A): CA 50.170 50.170 52.234 -2.064 RESID 43 (A): CB 16.678 16.678 19.663 -2.985 RESID 43 (A): H 8.468 8.468 8.026 0.442 RESID 44 (T): N 119.056 119.056 116.712 2.344 RESID 44 (T): HA 4.550 4.550 4.795 -0.245 RESID 44 (T): CA 58.028 58.028 59.976 -1.948 RESID 44 (T): CB 68.176 68.176 70.623 -2.446 RESID 44 (T): H 8.420 8.420 8.135 0.285 RESID 45 (P): HA 3.797 3.797 3.707 0.090 RESID 45 (P): CA 60.280 60.280 62.924 -2.644 RESID 45 (P): CB 28.488 28.488 31.993 -3.505 RESID 46 (I): N 124.607 124.607 121.377 3.230 RESID 46 (I): HA 4.023 4.023 4.279 -0.256 RESID 46 (I): CA 58.609 58.609 60.857 -2.248 RESID 46 (I): CB 35.652 35.652 38.724 -3.072 RESID 46 (I): H 8.998 8.998 8.618 0.380 RESID 47 (S): N 112.826 112.826 115.472 -2.646 RESID 47 (S): HA 4.474 4.474 4.671 -0.197 RESID 47 (S): CA 54.926 54.926 57.739 -2.813 RESID 47 (S): CB 62.419 62.419 64.939 -2.520 RESID 47 (S): H 7.439 7.439 7.342 0.097 RESID 48 (F): N 123.266 123.266 120.641 2.625 RESID 48 (F): HA 5.194 5.194 4.871 0.323 RESID 48 (F): CA 55.624 55.624 58.021 -2.397 RESID 48 (F): CB 40.000 40.000 42.250 -2.250 RESID 48 (F): H 8.238 8.238 8.272 -0.034 RESID 49 (Q): N 123.564 123.564 119.479 4.085 RESID 49 (Q): HA 4.935 4.935 4.484 0.451 RESID 49 (Q): CA 51.294 51.294 55.003 -3.709 RESID 49 (Q): CB 29.688 29.688 31.628 -1.940 RESID 49 (Q): H 8.607 8.607 7.839 0.768 RESID 50 (M): N 120.626 120.626 117.428 3.198 RESID 50 (M): HA 4.637 4.637 5.010 -0.373 RESID 50 (M): CA 51.562 51.562 54.527 -2.965 RESID 50 (M): CB 33.549 33.549 38.067 -4.518 RESID 50 (M): H 9.071 9.071 8.258 0.813 RESID 51 (F): N 112.996 112.996 114.548 -1.552 RESID 51 (F): HA 4.928 4.928 5.090 -0.162 RESID 51 (F): CA 53.899 53.899 56.903 -3.004 RESID 51 (F): CB 38.018 38.018 40.770 -2.752 RESID 52 (D): N 118.727 118.727 121.444 -2.717 RESID 52 (D): HA 5.640 5.640 4.738 0.902 RESID 52 (D): CA 50.264 50.264 55.737 -5.473 RESID 52 (D): CB 38.971 38.971 42.666 -3.695 RESID 52 (D): H 8.469 8.469 8.126 0.343 RESID 53 (Y): N 115.709 115.709 115.501 0.208 RESID 53 (Y): HA 6.351 6.351 5.684 0.667 RESID 53 (Y): CA 53.296 53.296 56.151 -2.855 RESID 53 (Y): CB 40.764 40.764 42.252 -1.488 RESID 53 (Y): H 8.725 8.725 8.192 0.533 RESID 54 (K): N 118.766 118.766 118.990 -0.224 RESID 54 (K): HA 4.445 4.445 4.771 -0.326 RESID 54 (K): CA 52.187 52.187 54.149 -1.962 RESID 54 (K): CB 34.819 34.819 37.864 -3.045 RESID 54 (K): H 8.972 8.972 8.941 0.031 RESID 55 (I): N 122.406 122.406 122.428 -0.022 RESID 55 (I): HA 4.796 4.796 4.655 0.141 RESID 55 (I): CA 56.172 56.172 59.331 -3.159 RESID 55 (I): CB 33.404 33.404 36.504 -3.100 RESID 55 (I): H 8.832 8.832 8.767 0.065 RESID 56 (E): N 128.507 128.507 127.044 1.463 RESID 56 (E): HA 4.575 4.575 4.473 0.102 RESID 56 (E): CA 52.300 52.300 56.492 -4.192 RESID 56 (E): CB 30.432 30.432 30.707 -0.276 RESID 56 (E): H 8.787 8.787 8.937 -0.150 RESID 57 (E): N 125.606 125.606 118.447 7.159 RESID 57 (E): HA 3.809 3.809 4.378 -0.569 RESID 57 (E): CA 54.254 54.254 56.685 -2.431 RESID 57 (E): CB 25.445 25.445 30.339 -4.894 RESID 57 (E): H 9.296 9.296 8.420 0.876 RESID 58 (G): N 103.913 103.913 108.713 -4.800 RESID 58 (G): CA 43.401 43.401 46.287 -2.886 RESID 58 (G): H 8.267 8.267 8.652 -0.385 RESID 59 (R): N 119.125 119.125 116.839 2.286 RESID 59 (R): HA 4.787 4.787 4.632 0.155 RESID 59 (R): CA 51.812 51.812 54.028 -2.216 RESID 59 (R): CB 32.023 32.023 34.317 -2.294 RESID 59 (R): H 7.840 7.840 7.504 0.336 RESID 60 (I): N 118.464 118.464 119.274 -0.810 RESID 60 (I): HA 4.409 4.409 4.692 -0.283 RESID 60 (I): CA 58.461 58.461 60.373 -1.912 RESID 60 (I): CB 36.943 36.943 39.478 -2.535 RESID 60 (I): H 8.150 8.150 8.447 -0.297 RESID 61 (Y): N 130.267 130.267 130.642 -0.375 RESID 61 (Y): HA 4.399 4.399 4.654 -0.255 RESID 61 (Y): CA 53.435 53.435 56.906 -3.470 RESID 61 (Y): CB 37.443 37.443 39.113 -1.670 RESID 61 (Y): H 9.304 9.304 9.029 0.275 RESID 62 (I): N 129.152 129.152 127.515 1.637 RESID 62 (I): HA 4.035 4.035 4.190 -0.155 RESID 62 (I): CA 55.538 55.538 58.396 -2.858 RESID 62 (I): CB 33.654 33.654 38.102 -4.448 RESID 62 (I): H 8.326 8.326 8.553 -0.227 RESID 63 (Y): N 119.836 119.836 120.327 -0.491 RESID 63 (Y): HA 4.563 4.563 4.494 0.069 RESID 63 (Y): CA 52.035 52.035 56.324 -4.289 RESID 63 (Y): CB 36.267 36.267 39.952 -3.685 RESID 63 (Y): H 8.397 8.397 7.958 0.439 RESID 64 (D): N 117.747 117.747 121.145 -3.398 RESID 64 (D): HA 4.270 4.270 4.681 -0.411 RESID 64 (D): CA 51.384 51.384 54.036 -2.652 RESID 64 (D): CB 35.510 35.510 43.318 -7.808 RESID 64 (D): H 8.570 8.570 7.811 0.759 RESID 65 (V): N 117.619 117.619 122.895 -5.276 RESID 65 (V): HA 4.329 4.329 4.980 -0.651 RESID 65 (V): CA 61.015 61.015 60.494 0.521 RESID 65 (V): CB 29.350 29.350 35.485 -6.135 RESID 65 (V): H 8.116 8.116 8.254 -0.138 RESID 66 (Y): N 127.317 127.317 124.101 3.216 RESID 66 (Y): HA 4.567 4.567 5.066 -0.499 RESID 66 (Y): CA 53.116 53.116 55.926 -2.810 RESID 66 (Y): CB 39.090 39.090 40.730 -1.641 RESID 66 (Y): H 8.911 8.911 8.356 0.555 RESID 67 (P): HA 3.778 3.778 4.573 -0.795 RESID 67 (P): CA 60.736 60.736 63.877 -3.142 RESID 67 (P): CB 32.039 32.039 31.905 0.134 RESID 68 (D): N 122.446 122.446 120.689 1.757 RESID 68 (D): HA 4.595 4.595 4.822 -0.227 RESID 68 (D): CA 51.405 51.405 53.166 -1.762 RESID 68 (D): CB 37.732 37.732 41.183 -3.451 RESID 68 (D): H 8.017 8.017 7.989 0.028 RESID 69 (E): N 121.842 121.842 122.212 -0.370 RESID 69 (E): HA 4.167 4.167 4.330 -0.163 RESID 69 (E): CA 54.191 54.191 56.341 -2.150 RESID 69 (E): CB 27.200 27.200 30.568 -3.368 RESID 69 (E): H 8.109 8.109 8.459 -0.350 RESID 70 (K): N 121.975 121.975 120.406 1.569 RESID 70 (K): HA 4.532 4.532 4.453 0.079 RESID 70 (K): CA 52.097 52.097 54.984 -2.887 RESID 70 (K): CB 33.247 33.247 34.363 -1.116 RESID 70 (K): H 7.646 7.646 8.231 -0.585 RESID 71 (T): N 120.177 120.177 117.850 2.327 RESID 71 (T): HA 4.386 4.386 4.310 0.076 RESID 71 (T): CA 58.759 58.759 60.545 -1.786 RESID 71 (T): CB 66.724 66.724 69.352 -2.628 RESID 71 (T): H 8.258 8.258 8.425 -0.167 RESID 72 (P): HA 4.389 4.389 4.167 0.222 RESID 72 (P): CA 61.688 61.688 63.121 -1.433 RESID 72 (P): CB 31.440 31.440 32.277 -0.837 RESID 73 (Y): N 118.747 118.747 116.820 1.927 RESID 73 (Y): HA 4.857 4.857 4.810 0.047 RESID 73 (Y): CA 52.643 52.643 55.910 -3.268 RESID 73 (Y): CB 37.470 37.470 39.513 -2.043 RESID 73 (Y): H 7.988 7.988 8.068 -0.080 RESID 74 (Y): N 114.692 114.692 118.384 -3.692 RESID 74 (Y): HA 5.548 5.548 5.596 -0.048 RESID 74 (Y): CA 53.855 53.855 56.960 -3.105 RESID 74 (Y): CB 39.316 39.316 41.247 -1.931 RESID 74 (Y): H 8.370 8.370 8.577 -0.207 RESID 75 (L): N 120.717 120.717 125.035 -4.318 RESID 75 (L): HA 4.456 4.456 4.670 -0.214 RESID 75 (L): CA 50.648 50.648 53.685 -3.037 RESID 75 (L): CB 41.979 41.979 44.543 -2.564 RESID 75 (L): H 9.467 9.467 9.029 0.438 RESID 76 (D): N 123.675 123.675 126.170 -2.495 RESID 76 (D): HA 5.041 5.041 4.612 0.429 RESID 76 (D): CA 51.324 51.324 56.015 -4.691 RESID 76 (D): CB 39.376 39.376 41.225 -1.849 RESID 76 (D): H 7.825 7.825 8.788 -0.963 RESID 77 (C): N 118.147 118.147 120.059 -1.912 RESID 77 (C): HA 5.514 5.514 5.175 0.339 RESID 77 (C): CA 53.205 53.205 55.920 -2.715 RESID 77 (C): CB 30.347 30.347 32.344 -1.997 RESID 77 (C): H 8.504 8.504 8.365 0.139 RESID 78 (K): N 119.791 119.791 118.864 0.927 RESID 78 (K): HA 4.398 4.398 4.413 -0.015 RESID 78 (K): CA 52.033 52.033 54.623 -2.590 RESID 78 (K): CB 33.618 33.618 35.140 -1.522 RESID 78 (K): H 8.483 8.483 8.448 0.035 RESID 79 (I): N 122.179 122.179 121.044 1.135 RESID 79 (I): HA 5.410 5.410 5.228 0.182 RESID 79 (I): CA 56.581 56.581 59.690 -3.109 RESID 79 (I): CB 41.302 41.302 42.591 -1.289 RESID 79 (I): H 8.923 8.923 8.003 0.920 RESID 80 (S): N 122.640 122.640 122.012 0.628 RESID 80 (S): HA 4.760 4.760 5.178 -0.418 RESID 80 (S): CB 62.504 62.504 64.395 -1.891 RESID 80 (S): H 9.150 9.150 9.421 -0.271 RESID 81 (G): N 111.781 111.781 114.474 -2.693 RESID 81 (G): CA 44.910 44.910 47.315 -2.405 RESID 81 (G): H 8.832 8.832 9.273 -0.441 RESID 82 (T): N 110.902 110.902 112.687 -1.785 RESID 82 (T): HA 4.541 4.541 4.644 -0.103 RESID 82 (T): CA 58.833 58.833 60.764 -1.931 RESID 82 (T): H 8.284 8.284 8.411 -0.127 RESID 83 (T): N 119.808 119.808 118.150 1.658 RESID 83 (T): HA 5.576 5.576 5.412 0.164 RESID 83 (T): CA 59.711 59.711 61.897 -2.186 RESID 83 (T): CB 68.486 68.486 72.115 -3.629 RESID 83 (T): H 8.178 8.178 7.376 0.802 RESID 84 (L): N 128.946 128.946 128.497 0.449 RESID 84 (L): HA 4.787 4.787 5.182 -0.395 RESID 84 (L): CA 50.979 50.979 53.383 -2.404 RESID 84 (L): CB 43.114 43.114 45.364 -2.251 RESID 84 (L): H 9.103 9.103 9.447 -0.344 RESID 85 (K): N 129.439 129.439 127.537 1.902 RESID 85 (K): HA 5.220 5.220 4.692 0.528 RESID 85 (K): CA 52.028 52.028 54.176 -2.148 RESID 85 (K): CB 32.656 32.656 33.885 -1.229 RESID 85 (K): H 9.336 9.336 8.622 0.714 RESID 86 (V): N 127.719 127.719 128.762 -1.043 RESID 86 (V): HA 4.279 4.279 3.880 0.399 RESID 86 (V): CA 59.179 59.179 63.282 -4.103 RESID 86 (V): CB 29.826 29.826 32.164 -2.338 RESID 86 (V): H 9.122 9.122 8.857 0.265 RESID 87 (E): N 126.504 126.504 127.002 -0.498 RESID 87 (E): HA 4.215 4.215 4.254 -0.039 RESID 87 (E): CA 55.427 55.427 57.861 -2.434 RESID 87 (E): CB 29.038 29.038 30.535 -1.497 RESID 87 (E): H 8.960 8.960 8.750 0.210 RESID 88 (T): N 109.146 109.146 112.253 -3.107 RESID 88 (T): HA 4.560 4.560 4.414 0.146 RESID 88 (T): CA 57.802 57.802 61.058 -3.256 RESID 88 (T): CB 69.805 69.805 70.472 -0.668 RESID 88 (T): H 7.079 7.079 7.424 -0.345 RESID 89 (G): N 102.665 102.665 111.913 -9.248 RESID 89 (G): CA 42.083 42.083 44.508 -2.425 RESID 89 (G): H 7.984 7.984 7.910 0.074 RESID 90 (S): N 118.973 118.973 115.804 3.169 RESID 90 (S): HA 4.103 4.103 4.149 -0.046 RESID 90 (S): CA 58.840 58.840 60.268 -1.428 RESID 90 (S): CB 60.079 60.079 63.009 -2.930 RESID 90 (S): H 8.854 8.854 8.515 0.339 RESID 91 (E): N 120.699 120.699 118.282 2.417 RESID 91 (E): HA 3.676 3.676 4.476 -0.800 RESID 91 (E): CA 54.571 54.571 54.978 -0.407 RESID 91 (E): CB 26.627 26.627 28.999 -2.372 RESID 91 (E): H 10.220 10.220 8.129 2.091 RESID 92 (A): N 121.411 121.411 122.176 -0.765 RESID 92 (A): HA 3.691 3.691 4.180 -0.489 RESID 92 (A): CA 50.916 50.916 53.078 -2.162 RESID 92 (A): CB 16.118 16.118 18.311 -2.193 RESID 92 (A): H 7.014 7.014 7.359 -0.345 RESID 93 (G): N 109.056 109.056 112.521 -3.465 RESID 93 (G): CA 42.601 42.601 46.081 -3.480 RESID 93 (G): H 8.706 8.706 7.903 0.803 RESID 94 (T): N 117.255 117.255 115.838 1.417 RESID 94 (T): HA 4.831 4.831 5.032 -0.201 RESID 94 (T): CA 60.491 60.491 61.330 -0.839 RESID 94 (T): CB 66.403 66.403 70.777 -4.374 RESID 94 (T): H 8.637 8.637 7.823 0.814 RESID 95 (Y): N 127.051 127.051 123.543 3.508 RESID 95 (Y): HA 4.564 4.564 5.345 -0.781 RESID 95 (Y): CA 53.889 53.889 56.919 -3.030 RESID 95 (Y): CB 39.733 39.733 42.876 -3.143 RESID 95 (Y): H 10.060 10.060 8.966 1.094 RESID 96 (K): N 119.487 119.487 121.207 -1.720 RESID 96 (K): HA 5.668 5.668 5.039 0.629 RESID 96 (K): CA 50.781 50.781 54.286 -3.505 RESID 96 (K): CB 31.840 31.840 33.056 -1.216 RESID 96 (K): H 8.960 8.960 8.443 0.517 RESID 97 (K): N 128.866 128.866 117.641 11.225 RESID 97 (K): HA 3.701 3.701 3.378 0.323 RESID 97 (K): CA 55.022 55.022 57.288 -2.265 RESID 97 (K): CB 30.744 30.744 32.210 -1.466 RESID 97 (K): H 8.729 8.729 8.479 0.250 RESID 98 (Q): N 127.056 127.056 120.510 6.546 RESID 98 (Q): HA 4.244 4.244 4.604 -0.360 RESID 98 (Q): CA 52.689 52.689 54.393 -1.704 RESID 98 (Q): CB 28.065 28.065 33.186 -5.121 RESID 98 (Q): H 8.992 8.992 8.233 0.759 N HA C CA CB H RESID 3 (D): -0.479 -0.543 ----- -3.145 -3.286 -0.202 RESID 4 (W): -1.422 -0.045 ----- -2.699 -2.642 -0.847 RESID 5 (T): 3.231 0.102 ----- -4.030 -2.785 0.440 RESID 6 (E): 0.005 0.055 ----- -3.530 -1.779 -0.688 RESID 7 (L): -1.886 -0.158 ----- -2.167 -1.076 0.000 RESID 8 (N): -1.645 -0.291 ----- -3.112 -2.222 1.445 RESID 9 (S): -7.824 -0.205 ----- -3.650 -2.943 -0.662 RESID 10 (N): 2.598 0.232 ----- -2.242 -0.762 0.062 RESID 11 (N): 1.141 -0.306 ----- -3.278 -4.368 1.069 RESID 12 (I): -0.970 0.021 ----- -5.290 -1.831 -0.322 RESID 13 (I): -2.115 -0.468 ----- -3.176 -0.919 -0.770 RESID 14 (G): 0.466 ----- ----- -3.123 ----- 0.183 RESID 15 (Y): 0.014 -0.069 ----- -2.919 -2.996 0.511 RESID 16 (W): 5.380 0.205 ----- -4.067 -4.943 0.918 RESID 17 (S): 0.972 0.636 ----- -3.199 -2.120 0.466 RESID 18 (T): 3.364 ----- ----- ----- -2.446 0.156 RESID 19 (G): 0.632 ----- ----- -2.739 ----- 0.747 RESID 20 (I): -1.921 -0.438 ----- -2.544 -0.711 -0.266 RESID 21 (E): -0.361 -0.186 ----- -2.475 -3.157 -0.210 RESID 22 (G): 0.345 ----- ----- -2.940 ----- -0.073 RESID 23 (T): 4.622 0.135 ----- -1.729 -3.764 0.505 RESID 24 (H): -0.832 -0.366 ----- -2.502 -4.916 0.228 RESID 25 (K): 1.075 0.346 ----- -2.269 -2.738 -0.087 RESID 26 (L): 1.107 0.704 ----- -1.954 0.994 0.743 RESID 27 (L): 1.128 0.309 ----- -3.188 0.336 1.539 RESID 28 (S): 4.138 0.553 ----- -3.504 -1.403 1.080 RESID 29 (F): -5.511 -0.377 ----- -2.614 -2.636 -0.916 RESID 30 (D): -1.749 0.248 ----- -3.847 -1.838 1.066 RESID 31 (E): 8.358 -0.136 ----- -1.561 -2.851 1.098 RESID 32 (D): 1.823 -0.254 ----- -3.050 -3.629 0.778 RESID 33 (G): -2.954 ----- ----- -0.977 ----- -0.508 RESID 34 (T): -0.563 0.970 ----- -3.266 -1.169 0.016 RESID 35 (G): 0.164 ----- ----- 0.146 ----- -0.288 RESID 36 (S): 0.663 0.025 ----- -2.647 -2.361 0.688 RESID 37 (F): -1.598 0.724 ----- -4.231 -2.315 0.379 RESID 38 (G): 3.562 ----- ----- -1.158 ----- 0.537 RESID 39 (I): -0.711 -0.323 ----- -2.280 -3.954 -0.078 RESID 40 (Y): -1.022 -0.388 ----- -2.250 -1.304 -0.513 RESID 41 (S): -4.365 -0.288 ----- -4.794 -3.484 0.069 RESID 42 (N): -1.906 -0.012 ----- -3.100 -3.247 0.034 RESID 43 (A): 2.691 -0.209 ----- -2.064 -2.985 0.442 RESID 44 (T): 2.344 -0.245 ----- -1.948 -2.446 0.285 RESID 45 (P): ----- 0.090 ----- -2.644 -3.505 ----- RESID 46 (I): 3.230 -0.256 ----- -2.248 -3.072 0.380 RESID 47 (S): -2.646 -0.197 ----- -2.813 -2.520 0.097 RESID 48 (F): 2.625 0.323 ----- -2.397 -2.250 -0.034 RESID 49 (Q): 4.085 0.451 ----- -3.709 -1.940 0.768 RESID 50 (M): 3.198 -0.373 ----- -2.965 -4.518 0.813 RESID 51 (F): -1.552 -0.162 ----- -3.004 -2.752 ----- RESID 52 (D): -2.717 0.902 ----- -5.473 -3.695 0.343 RESID 53 (Y): 0.208 0.667 ----- -2.855 -1.488 0.533 RESID 54 (K): -0.224 -0.326 ----- -1.962 -3.045 0.031 RESID 55 (I): -0.022 0.141 ----- -3.159 -3.100 0.065 RESID 56 (E): 1.463 0.102 ----- -4.192 -0.276 -0.150 RESID 57 (E): 7.159 -0.569 ----- -2.431 -4.894 0.876 RESID 58 (G): -4.800 ----- ----- -2.886 ----- -0.385 RESID 59 (R): 2.286 0.155 ----- -2.216 -2.294 0.336 RESID 60 (I): -0.810 -0.283 ----- -1.912 -2.535 -0.297 RESID 61 (Y): -0.375 -0.255 ----- -3.470 -1.670 0.275 RESID 62 (I): 1.637 -0.155 ----- -2.858 -4.448 -0.227 RESID 63 (Y): -0.491 0.069 ----- -4.289 -3.685 0.439 RESID 64 (D): -3.398 -0.411 ----- -2.652 -7.808 0.759 RESID 65 (V): -5.276 -0.651 ----- 0.521 -6.135 -0.138 RESID 66 (Y): 3.216 -0.499 ----- -2.810 -1.641 0.555 RESID 67 (P): ----- -0.795 ----- -3.142 0.134 ----- RESID 68 (D): 1.757 -0.227 ----- -1.762 -3.451 0.028 RESID 69 (E): -0.370 -0.163 ----- -2.150 -3.368 -0.350 RESID 70 (K): 1.569 0.079 ----- -2.887 -1.116 -0.585 RESID 71 (T): 2.327 0.076 ----- -1.786 -2.628 -0.167 RESID 72 (P): ----- 0.222 ----- -1.433 -0.837 ----- RESID 73 (Y): 1.927 0.047 ----- -3.268 -2.043 -0.080 RESID 74 (Y): -3.692 -0.048 ----- -3.105 -1.931 -0.207 RESID 75 (L): -4.318 -0.214 ----- -3.037 -2.564 0.438 RESID 76 (D): -2.495 0.429 ----- -4.691 -1.849 -0.963 RESID 77 (C): -1.912 0.339 ----- -2.715 -1.997 0.139 RESID 78 (K): 0.927 -0.015 ----- -2.590 -1.522 0.035 RESID 79 (I): 1.135 0.182 ----- -3.109 -1.289 0.920 RESID 80 (S): 0.628 -0.418 ----- ----- -1.891 -0.271 RESID 81 (G): -2.693 ----- ----- -2.405 ----- -0.441 RESID 82 (T): -1.785 -0.103 ----- -1.931 ----- -0.127 RESID 83 (T): 1.658 0.164 ----- -2.186 -3.629 0.802 RESID 84 (L): 0.449 -0.395 ----- -2.404 -2.251 -0.344 RESID 85 (K): 1.902 0.528 ----- -2.148 -1.229 0.714 RESID 86 (V): -1.043 0.399 ----- -4.103 -2.338 0.265 RESID 87 (E): -0.498 -0.039 ----- -2.434 -1.497 0.210 RESID 88 (T): -3.107 0.146 ----- -3.256 -0.668 -0.345 RESID 89 (G): -9.248 ----- ----- -2.425 ----- 0.074 RESID 90 (S): 3.169 -0.046 ----- -1.428 -2.930 0.339 RESID 91 (E): 2.417 -0.800 ----- -0.407 -2.372 2.091 RESID 92 (A): -0.765 -0.489 ----- -2.162 -2.193 -0.345 RESID 93 (G): -3.465 ----- ----- -3.480 ----- 0.803 RESID 94 (T): 1.417 -0.201 ----- -0.839 -4.374 0.814 RESID 95 (Y): 3.508 -0.781 ----- -3.030 -3.143 1.094 RESID 96 (K): -1.720 0.629 ----- -3.505 -1.216 0.517 RESID 97 (K): 11.225 0.323 ----- -2.265 -1.466 0.250 RESID 98 (Q): 6.546 -0.360 ----- -1.704 -5.121 0.759 DATA CS_STAT_INFO N RMS: 3.156 ppm Count: 94 Average Difference: -0.223 +/- 3.165 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 86 Average Difference: 0.037 +/- 0.382 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: 2.895 ppm Count: 95 Average Difference: 2.720 +/- 0.998 ppm DATA CS_STAT_INFO CB RMS: 2.923 ppm Count: 86 Average Difference: 2.555 +/- 1.427 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 93 Average Difference: -0.214 +/- 0.572 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.968 119.968 122.755 -2.787 RESID 2 (E): HA 4.009 4.009 4.529 -0.520 RESID 2 (E): CA 53.190 53.190 56.100 -2.910 RESID 2 (E): CB 27.574 27.574 30.420 -2.846 RESID 2 (E): H 8.212 8.212 8.423 -0.211 RESID 3 (D): N 122.057 122.057 124.468 -2.411 RESID 3 (D): HA 4.509 4.509 4.828 -0.319 RESID 3 (D): CA 50.691 50.691 53.900 -3.209 RESID 3 (D): CB 38.121 38.121 40.892 -2.771 RESID 3 (D): H 8.209 8.209 8.416 -0.207 RESID 4 (W): N 121.397 121.397 123.669 -2.272 RESID 4 (W): HA 4.749 4.749 5.397 -0.648 RESID 4 (W): CA 53.792 53.792 55.857 -2.065 RESID 4 (W): CB 27.994 27.994 31.913 -3.918 RESID 4 (W): H 7.614 7.614 8.372 -0.758 RESID 5 (T): N 117.669 117.669 113.527 4.142 RESID 5 (T): HA 4.733 4.733 4.660 0.073 RESID 5 (T): CA 57.170 57.170 60.692 -3.522 RESID 5 (T): CB 68.444 68.444 70.445 -2.001 RESID 5 (T): H 9.387 9.387 8.952 0.435 RESID 6 (E): N 121.359 121.359 120.598 0.761 RESID 6 (E): HA 4.283 4.283 4.266 0.017 RESID 6 (E): CA 53.743 53.743 56.762 -3.019 RESID 6 (E): CB 28.184 28.184 29.690 -1.506 RESID 6 (E): H 8.027 8.027 8.696 -0.669 RESID 7 (L): N 126.701 126.701 127.502 -0.801 RESID 7 (L): HA 4.217 4.217 4.347 -0.130 RESID 7 (L): CA 52.720 52.720 55.506 -2.786 RESID 7 (L): CB 40.595 40.595 42.461 -1.866 RESID 7 (L): H 8.626 8.626 8.555 0.071 RESID 8 (N): N 121.528 121.528 122.016 -0.488 RESID 8 (N): HA 4.611 4.611 5.100 -0.489 RESID 8 (N): CA 49.652 49.652 51.987 -2.335 RESID 8 (N): CB 38.102 38.102 41.201 -3.099 RESID 8 (N): H 9.218 9.218 8.047 1.171 RESID 9 (S): N 109.319 109.319 114.967 -5.648 RESID 9 (S): HA 4.045 4.045 4.256 -0.211 RESID 9 (S): CA 58.381 58.381 61.300 -2.918 RESID 9 (S): CB 60.521 60.521 63.037 -2.516 RESID 9 (S): H 8.268 8.268 8.784 -0.516 RESID 10 (N): N 117.403 117.403 118.651 -1.248 RESID 10 (N): HA 4.872 4.872 4.702 0.170 RESID 10 (N): CA 52.508 52.508 55.086 -2.578 RESID 10 (N): CB 37.905 37.905 38.850 -0.945 RESID 10 (N): H 8.610 8.610 8.201 0.409 RESID 11 (N): N 119.053 119.053 119.502 -0.449 RESID 11 (N): HA 4.396 4.396 4.599 -0.203 RESID 11 (N): CA 51.832 51.832 55.665 -3.833 RESID 11 (N): CB 34.355 34.355 38.495 -4.141 RESID 11 (N): H 8.614 8.614 8.712 -0.098 RESID 12 (I): N 117.943 117.943 118.581 -0.638 RESID 12 (I): HA 4.185 4.185 4.184 0.001 RESID 12 (I): CA 55.309 55.309 61.297 -5.988 RESID 12 (I): CB 36.651 36.651 38.714 -2.063 RESID 12 (I): H 7.041 7.041 7.346 -0.305 RESID 13 (I): N 118.354 118.354 121.523 -3.169 RESID 13 (I): HA 3.800 3.800 4.387 -0.587 RESID 13 (I): CA 58.469 58.469 60.839 -2.370 RESID 13 (I): CB 34.584 34.584 34.831 -0.247 RESID 13 (I): H 6.635 6.635 7.470 -0.835 RESID 14 (G): N 114.150 114.150 114.996 -0.846 RESID 14 (G): CA 41.496 41.496 45.257 -3.761 RESID 14 (G): H 8.842 8.842 7.874 0.968 RESID 15 (Y): N 119.014 119.014 118.376 0.638 RESID 15 (Y): HA 4.961 4.961 5.190 -0.229 RESID 15 (Y): CA 54.499 54.499 57.298 -2.799 RESID 15 (Y): CB 38.075 38.075 40.633 -2.558 RESID 15 (Y): H 8.264 8.264 8.457 -0.193 RESID 16 (W): N 124.101 124.101 119.126 4.975 RESID 16 (W): HA 5.175 5.175 5.429 -0.254 RESID 16 (W): CA 52.970 52.970 56.692 -3.722 RESID 16 (W): CB 28.341 28.341 33.448 -5.107 RESID 16 (W): H 9.497 9.497 9.166 0.331 RESID 17 (S): N 115.863 115.863 115.556 0.307 RESID 17 (S): HA 6.272 6.272 5.510 0.762 RESID 17 (S): CA 53.039 53.039 56.501 -3.462 RESID 17 (S): CB 63.415 63.415 65.657 -2.242 RESID 17 (S): H 9.182 9.182 9.263 -0.081 RESID 18 (T): N 119.520 119.520 114.848 4.672 RESID 18 (T): CB 67.199 67.199 69.944 -2.745 RESID 18 (T): H 8.996 8.996 8.737 0.259 RESID 19 (G): N 110.006 110.006 109.414 0.592 RESID 19 (G): CA 42.615 42.615 45.401 -2.785 RESID 19 (G): H 8.206 8.206 7.744 0.462 RESID 20 (I): N 111.313 111.313 111.870 -0.557 RESID 20 (I): HA 3.519 3.519 3.623 -0.104 RESID 20 (I): CA 57.765 57.765 59.903 -2.138 RESID 20 (I): CB 37.839 37.839 38.597 -0.758 RESID 20 (I): H 7.953 7.953 8.131 -0.178 RESID 21 (E): N 119.547 119.547 119.728 -0.181 RESID 21 (E): HA 4.463 4.463 4.857 -0.394 RESID 21 (E): CA 52.227 52.227 54.260 -2.033 RESID 21 (E): CB 29.468 29.468 31.777 -2.309 RESID 21 (E): H 7.514 7.514 7.424 0.090 RESID 22 (G): N 109.534 109.534 109.100 0.434 RESID 22 (G): CA 43.582 43.582 46.970 -3.388 RESID 22 (G): H 8.457 8.457 8.803 -0.346 RESID 23 (T): N 124.632 124.632 119.769 4.863 RESID 23 (T): HA 5.271 5.271 5.237 0.034 RESID 23 (T): CA 60.060 60.060 61.586 -1.526 RESID 23 (T): CB 65.680 65.680 72.162 -6.482 RESID 23 (T): H 8.881 8.881 7.997 0.884 RESID 24 (H): N 122.881 122.881 120.055 2.826 RESID 24 (H): HA 4.780 4.780 5.121 -0.341 RESID 24 (H): CA 50.970 50.970 55.045 -4.075 RESID 24 (H): CB 27.898 27.898 31.659 -3.760 RESID 24 (H): H 8.919 8.919 9.253 -0.334 RESID 25 (K): N 119.738 119.738 119.607 0.131 RESID 25 (K): HA 5.437 5.437 4.990 0.447 RESID 25 (K): CA 52.650 52.650 55.800 -3.150 RESID 25 (K): CB 33.277 33.277 35.924 -2.647 RESID 25 (K): H 8.816 8.816 8.757 0.059 RESID 26 (L): N 126.017 126.017 122.996 3.021 RESID 26 (L): HA 5.825 5.825 5.370 0.455 RESID 26 (L): CA 51.614 51.614 52.837 -1.223 RESID 26 (L): CB 44.544 44.544 44.933 -0.389 RESID 26 (L): H 9.420 9.420 8.818 0.602 RESID 27 (L): N 128.825 128.825 122.155 6.670 RESID 27 (L): HA 5.417 5.417 5.043 0.374 RESID 27 (L): CA 50.740 50.740 53.883 -3.143 RESID 27 (L): CB 44.569 44.569 46.714 -2.145 RESID 27 (L): H 9.475 9.475 8.420 1.055 RESID 28 (S): N 117.701 117.701 114.117 3.584 RESID 28 (S): HA 5.337 5.337 5.498 -0.161 RESID 28 (S): CA 53.530 53.530 56.958 -3.428 RESID 28 (S): CB 63.368 63.368 66.031 -2.663 RESID 28 (S): H 8.859 8.859 8.368 0.491 RESID 29 (F): N 117.319 117.319 119.160 -1.841 RESID 29 (F): HA 4.679 4.679 4.787 -0.108 RESID 29 (F): CA 54.565 54.565 57.749 -3.184 RESID 29 (F): CB 39.104 39.104 42.512 -3.408 RESID 29 (F): H 8.401 8.401 8.726 -0.325 RESID 30 (D): N 123.741 123.741 124.741 -1.000 RESID 30 (D): HA 5.217 5.217 4.866 0.351 RESID 30 (D): CA 50.408 50.408 54.969 -4.561 RESID 30 (D): CB 41.148 41.148 43.081 -1.933 RESID 30 (D): H 9.573 9.573 8.708 0.865 RESID 31 (E): N 127.123 127.123 120.997 6.126 RESID 31 (E): HA 4.127 4.127 4.313 -0.186 RESID 31 (E): CA 56.324 56.324 59.276 -2.953 RESID 31 (E): CB 27.283 27.283 30.378 -3.095 RESID 31 (E): H 9.718 9.718 8.762 0.956 RESID 32 (D): N 119.011 119.011 117.290 1.721 RESID 32 (D): HA 4.443 4.443 4.791 -0.348 RESID 32 (D): CA 50.919 50.919 54.125 -3.206 RESID 32 (D): CB 37.344 37.344 41.693 -4.349 RESID 32 (D): H 8.911 8.911 8.473 0.438 RESID 33 (G): N 106.215 106.215 109.165 -2.950 RESID 33 (G): CA 43.879 43.879 44.676 -0.797 RESID 33 (G): H 7.781 7.781 8.188 -0.407 RESID 34 (T): N 111.570 111.570 111.006 0.564 RESID 34 (T): HA 5.474 5.474 4.498 0.976 RESID 34 (T): CA 57.389 57.389 60.401 -3.012 RESID 34 (T): CB 69.991 69.991 71.541 -1.550 RESID 34 (T): H 7.863 7.863 7.777 0.086 RESID 35 (G): N 106.781 106.781 106.859 -0.078 RESID 35 (G): CA 43.233 43.233 42.875 0.358 RESID 35 (G): H 8.235 8.235 8.607 -0.372 RESID 36 (S): N 113.807 113.807 114.381 -0.574 RESID 36 (S): HA 4.659 4.659 4.756 -0.097 RESID 36 (S): CA 54.509 54.509 56.743 -2.234 RESID 36 (S): CB 64.821 64.821 67.008 -2.187 RESID 36 (S): H 8.182 8.182 8.090 0.092 RESID 37 (F): N 120.041 120.041 122.409 -2.368 RESID 37 (F): HA 5.885 5.885 4.915 0.970 RESID 37 (F): CA 52.308 52.308 56.495 -4.187 RESID 37 (F): CB 41.174 41.174 43.481 -2.307 RESID 37 (F): H 8.829 8.829 8.218 0.611 RESID 38 (G): N 115.263 115.263 114.301 0.962 RESID 38 (G): CA 42.092 42.092 44.177 -2.085 RESID 38 (G): H 8.936 8.936 8.197 0.739 RESID 39 (I): N 119.791 119.791 125.141 -5.350 RESID 39 (I): HA 4.292 4.292 4.232 0.060 RESID 39 (I): CA 58.280 58.280 61.867 -3.587 RESID 39 (I): CB 36.838 36.838 38.907 -2.069 RESID 39 (I): H 7.724 7.724 8.256 -0.532 RESID 40 (Y): N 125.748 125.748 124.756 0.992 RESID 40 (Y): HA 4.742 4.742 4.990 -0.248 RESID 40 (Y): CA 53.881 53.881 56.540 -2.659 RESID 40 (Y): CB 39.894 39.894 41.732 -1.838 RESID 40 (Y): H 8.782 8.782 9.026 -0.244 RESID 41 (S): N 114.721 114.721 120.050 -5.329 RESID 41 (S): HA 4.689 4.689 4.588 0.101 RESID 41 (S): CA 53.337 53.337 59.338 -6.001 RESID 41 (S): CB 60.205 60.205 64.144 -3.939 RESID 41 (S): H 8.708 8.708 8.758 -0.050 RESID 42 (N): N 124.063 124.063 124.255 -0.192 RESID 42 (N): HA 4.298 4.298 4.396 -0.098 RESID 42 (N): CA 54.083 54.083 56.737 -2.654 RESID 42 (N): CB 34.720 34.720 38.447 -3.727 RESID 42 (N): H 9.239 9.239 9.161 0.078 RESID 43 (A): N 125.505 125.505 123.252 2.253 RESID 43 (A): HA 4.576 4.576 4.844 -0.268 RESID 43 (A): CA 50.170 50.170 52.241 -2.071 RESID 43 (A): CB 16.678 16.678 19.822 -3.144 RESID 43 (A): H 8.468 8.468 7.899 0.569 RESID 44 (T): N 119.056 119.056 116.152 2.904 RESID 44 (T): HA 4.550 4.550 4.726 -0.176 RESID 44 (T): CA 58.028 58.028 60.396 -2.368 RESID 44 (T): CB 68.176 68.176 71.062 -2.886 RESID 44 (T): H 8.420 8.420 8.761 -0.341 RESID 45 (P): HA 3.797 3.797 3.681 0.116 RESID 45 (P): CA 60.280 60.280 62.572 -2.292 RESID 45 (P): CB 28.488 28.488 31.297 -2.808 RESID 46 (I): N 124.607 124.607 123.745 0.862 RESID 46 (I): HA 4.023 4.023 4.334 -0.311 RESID 46 (I): CA 58.609 58.609 60.397 -1.788 RESID 46 (I): CB 35.652 35.652 37.296 -1.644 RESID 46 (I): H 8.998 8.998 8.524 0.473 RESID 47 (S): N 112.826 112.826 115.946 -3.120 RESID 47 (S): HA 4.474 4.474 4.594 -0.120 RESID 47 (S): CA 54.926 54.926 57.921 -2.995 RESID 47 (S): CB 62.419 62.419 65.088 -2.669 RESID 47 (S): H 7.439 7.439 7.506 -0.067 RESID 48 (F): N 123.266 123.266 121.711 1.555 RESID 48 (F): HA 5.194 5.194 4.905 0.289 RESID 48 (F): CA 55.624 55.624 57.916 -2.292 RESID 48 (F): CB 40.000 40.000 41.607 -1.607 RESID 48 (F): H 8.238 8.238 8.330 -0.092 RESID 49 (Q): N 123.564 123.564 123.972 -0.408 RESID 49 (Q): HA 4.935 4.935 5.017 -0.082 RESID 49 (Q): CA 51.294 51.294 54.256 -2.962 RESID 49 (Q): CB 29.688 29.688 32.986 -3.298 RESID 49 (Q): H 8.607 8.607 8.654 -0.047 RESID 50 (M): N 120.626 120.626 116.967 3.659 RESID 50 (M): HA 4.637 4.637 4.775 -0.138 RESID 50 (M): CA 51.562 51.562 54.741 -3.179 RESID 50 (M): CB 33.549 33.549 38.263 -4.714 RESID 50 (M): H 9.071 9.071 8.242 0.829 RESID 51 (F): N 112.996 112.996 113.769 -0.773 RESID 51 (F): HA 4.928 4.928 5.228 -0.300 RESID 51 (F): CA 53.899 53.899 56.668 -2.769 RESID 51 (F): CB 38.018 38.018 41.177 -3.159 RESID 52 (D): N 118.727 118.727 120.525 -1.798 RESID 52 (D): HA 5.640 5.640 4.784 0.856 RESID 52 (D): CA 50.264 50.264 54.149 -3.885 RESID 52 (D): CB 38.971 38.971 43.702 -4.731 RESID 52 (D): H 8.469 8.469 8.344 0.125 RESID 53 (Y): N 115.709 115.709 113.432 2.277 RESID 53 (Y): HA 6.351 6.351 5.381 0.970 RESID 53 (Y): CA 53.296 53.296 56.187 -2.891 RESID 53 (Y): CB 40.764 40.764 41.632 -0.868 RESID 53 (Y): H 8.725 8.725 8.126 0.599 RESID 54 (K): N 118.766 118.766 119.303 -0.537 RESID 54 (K): HA 4.445 4.445 4.732 -0.287 RESID 54 (K): CA 52.187 52.187 54.396 -2.209 RESID 54 (K): CB 34.819 34.819 37.136 -2.317 RESID 54 (K): H 8.972 8.972 8.837 0.135 RESID 55 (I): N 122.406 122.406 120.249 2.157 RESID 55 (I): HA 4.796 4.796 5.006 -0.210 RESID 55 (I): CA 56.172 56.172 59.898 -3.726 RESID 55 (I): CB 33.404 33.404 37.040 -3.636 RESID 55 (I): H 8.832 8.832 8.542 0.290 RESID 56 (E): N 128.507 128.507 125.383 3.124 RESID 56 (E): HA 4.575 4.575 4.508 0.067 RESID 56 (E): CA 52.300 52.300 56.417 -4.117 RESID 56 (E): CB 30.432 30.432 30.755 -0.323 RESID 56 (E): H 8.787 8.787 8.984 -0.197 RESID 57 (E): N 125.606 125.606 118.318 7.288 RESID 57 (E): HA 3.809 3.809 4.434 -0.625 RESID 57 (E): CA 54.254 54.254 56.944 -2.690 RESID 57 (E): CB 25.445 25.445 30.255 -4.809 RESID 57 (E): H 9.296 9.296 8.315 0.981 RESID 58 (G): N 103.913 103.913 107.741 -3.828 RESID 58 (G): CA 43.401 43.401 45.843 -2.442 RESID 58 (G): H 8.267 8.267 8.656 -0.389 RESID 59 (R): N 119.125 119.125 117.611 1.514 RESID 59 (R): HA 4.787 4.787 4.573 0.214 RESID 59 (R): CA 51.812 51.812 54.262 -2.450 RESID 59 (R): CB 32.023 32.023 33.557 -1.534 RESID 59 (R): H 7.840 7.840 7.550 0.290 RESID 60 (I): N 118.464 118.464 118.699 -0.235 RESID 60 (I): HA 4.409 4.409 4.586 -0.177 RESID 60 (I): CA 58.461 58.461 61.620 -3.159 RESID 60 (I): CB 36.943 36.943 39.083 -2.140 RESID 60 (I): H 8.150 8.150 8.483 -0.333 RESID 61 (Y): N 130.267 130.267 124.296 5.971 RESID 61 (Y): HA 4.399 4.399 4.627 -0.228 RESID 61 (Y): CA 53.435 53.435 55.458 -2.022 RESID 61 (Y): CB 37.443 37.443 39.725 -2.282 RESID 61 (Y): H 9.304 9.304 8.124 1.180 RESID 62 (I): N 129.152 129.152 127.189 1.963 RESID 62 (I): HA 4.035 4.035 4.210 -0.175 RESID 62 (I): CA 55.538 55.538 58.828 -3.289 RESID 62 (I): CB 33.654 33.654 38.567 -4.913 RESID 62 (I): H 8.326 8.326 8.363 -0.037 RESID 63 (Y): N 119.836 119.836 119.479 0.357 RESID 63 (Y): HA 4.563 4.563 4.464 0.099 RESID 63 (Y): CA 52.035 52.035 55.874 -3.839 RESID 63 (Y): CB 36.267 36.267 40.056 -3.789 RESID 63 (Y): H 8.397 8.397 7.894 0.503 RESID 64 (D): N 117.747 117.747 119.302 -1.555 RESID 64 (D): HA 4.270 4.270 4.791 -0.521 RESID 64 (D): CA 51.384 51.384 53.748 -2.364 RESID 64 (D): CB 35.510 35.510 42.161 -6.651 RESID 64 (D): H 8.570 8.570 7.611 0.960 RESID 65 (V): N 117.619 117.619 119.986 -2.367 RESID 65 (V): HA 4.329 4.329 5.096 -0.767 RESID 65 (V): CA 61.015 61.015 60.757 0.258 RESID 65 (V): CB 29.350 29.350 35.271 -5.921 RESID 65 (V): H 8.116 8.116 8.287 -0.171 RESID 66 (Y): N 127.317 127.317 125.000 2.317 RESID 66 (Y): HA 4.567 4.567 5.123 -0.556 RESID 66 (Y): CA 53.116 53.116 55.953 -2.837 RESID 66 (Y): CB 39.090 39.090 40.422 -1.332 RESID 66 (Y): H 8.911 8.911 8.831 0.080 RESID 67 (P): HA 3.778 3.778 4.148 -0.370 RESID 67 (P): CA 60.736 60.736 63.690 -2.954 RESID 67 (P): CB 32.039 32.039 31.867 0.172 RESID 68 (D): N 122.446 122.446 120.708 1.738 RESID 68 (D): HA 4.595 4.595 4.722 -0.127 RESID 68 (D): CA 51.405 51.405 53.312 -1.907 RESID 68 (D): CB 37.732 37.732 42.116 -4.384 RESID 68 (D): H 8.017 8.017 7.920 0.097 RESID 69 (E): N 121.842 121.842 121.531 0.311 RESID 69 (E): HA 4.167 4.167 4.583 -0.416 RESID 69 (E): CA 54.191 54.191 56.009 -1.818 RESID 69 (E): CB 27.200 27.200 30.798 -3.598 RESID 69 (E): H 8.109 8.109 8.506 -0.397 RESID 70 (K): N 121.975 121.975 122.737 -0.762 RESID 70 (K): HA 4.532 4.532 4.546 -0.014 RESID 70 (K): CA 52.097 52.097 54.284 -2.187 RESID 70 (K): CB 33.247 33.247 34.371 -1.124 RESID 70 (K): H 7.646 7.646 8.238 -0.592 RESID 71 (T): N 120.177 120.177 117.316 2.861 RESID 71 (T): HA 4.386 4.386 4.385 0.001 RESID 71 (T): CA 58.759 58.759 60.603 -1.844 RESID 71 (T): CB 66.724 66.724 69.326 -2.602 RESID 71 (T): H 8.258 8.258 8.448 -0.190 RESID 72 (P): HA 4.389 4.389 4.326 0.063 RESID 72 (P): CA 61.688 61.688 62.797 -1.109 RESID 72 (P): CB 31.440 31.440 32.863 -1.423 RESID 73 (Y): N 118.747 118.747 115.714 3.033 RESID 73 (Y): HA 4.857 4.857 4.916 -0.059 RESID 73 (Y): CA 52.643 52.643 56.613 -3.970 RESID 73 (Y): CB 37.470 37.470 39.165 -1.695 RESID 73 (Y): H 7.988 7.988 8.260 -0.272 RESID 74 (Y): N 114.692 114.692 119.600 -4.908 RESID 74 (Y): HA 5.548 5.548 5.246 0.302 RESID 74 (Y): CA 53.855 53.855 57.116 -3.261 RESID 74 (Y): CB 39.316 39.316 38.533 0.783 RESID 74 (Y): H 8.370 8.370 8.733 -0.363 RESID 75 (L): N 120.717 120.717 125.642 -4.925 RESID 75 (L): HA 4.456 4.456 4.411 0.045 RESID 75 (L): CA 50.648 50.648 54.592 -3.944 RESID 75 (L): CB 41.979 41.979 42.845 -0.866 RESID 75 (L): H 9.467 9.467 8.584 0.883 RESID 76 (D): N 123.675 123.675 121.160 2.515 RESID 76 (D): HA 5.041 5.041 4.727 0.314 RESID 76 (D): CA 51.324 51.324 53.799 -2.475 RESID 76 (D): CB 39.376 39.376 41.736 -2.360 RESID 76 (D): H 7.825 7.825 8.532 -0.707 RESID 77 (C): N 118.147 118.147 117.481 0.666 RESID 77 (C): HA 5.514 5.514 5.225 0.289 RESID 77 (C): CA 53.205 53.205 56.322 -3.117 RESID 77 (C): CB 30.347 30.347 31.918 -1.571 RESID 77 (C): H 8.504 8.504 8.502 0.002 RESID 78 (K): N 119.791 119.791 117.941 1.850 RESID 78 (K): HA 4.398 4.398 4.614 -0.216 RESID 78 (K): CA 52.033 52.033 54.948 -2.915 RESID 78 (K): CB 33.618 33.618 35.921 -2.303 RESID 78 (K): H 8.483 8.483 8.489 -0.006 RESID 79 (I): N 122.179 122.179 120.672 1.507 RESID 79 (I): HA 5.410 5.410 5.133 0.277 RESID 79 (I): CA 56.581 56.581 60.192 -3.611 RESID 79 (I): CB 41.302 41.302 41.821 -0.519 RESID 79 (I): H 8.923 8.923 8.839 0.084 RESID 80 (S): N 122.640 122.640 121.437 1.203 RESID 80 (S): HA 4.760 4.760 4.829 -0.069 RESID 80 (S): CB 62.504 62.504 64.623 -2.119 RESID 80 (S): H 9.150 9.150 9.531 -0.381 RESID 81 (G): N 111.781 111.781 110.805 0.976 RESID 81 (G): CA 44.910 44.910 46.190 -1.280 RESID 81 (G): H 8.832 8.832 8.216 0.615 RESID 82 (T): N 110.902 110.902 112.559 -1.657 RESID 82 (T): HA 4.541 4.541 4.628 -0.087 RESID 82 (T): CA 58.833 58.833 62.589 -3.756 RESID 82 (T): H 8.284 8.284 8.061 0.223 RESID 83 (T): N 119.808 119.808 120.941 -1.133 RESID 83 (T): HA 5.576 5.576 5.243 0.333 RESID 83 (T): CA 59.711 59.711 62.690 -2.979 RESID 83 (T): CB 68.486 68.486 69.670 -1.184 RESID 83 (T): H 8.178 8.178 7.982 0.196 RESID 84 (L): N 128.946 128.946 130.193 -1.247 RESID 84 (L): HA 4.787 4.787 4.389 0.398 RESID 84 (L): CA 50.979 50.979 53.898 -2.919 RESID 84 (L): CB 43.114 43.114 42.578 0.536 RESID 84 (L): H 9.103 9.103 8.934 0.169 RESID 85 (K): N 129.439 129.439 128.831 0.608 RESID 85 (K): HA 5.220 5.220 4.477 0.743 RESID 85 (K): CA 52.028 52.028 54.701 -2.673 RESID 85 (K): CB 32.656 32.656 32.744 -0.088 RESID 85 (K): H 9.336 9.336 8.634 0.702 RESID 86 (V): N 127.719 127.719 128.842 -1.123 RESID 86 (V): HA 4.279 4.279 3.932 0.347 RESID 86 (V): CA 59.179 59.179 62.565 -3.386 RESID 86 (V): CB 29.826 29.826 31.958 -2.132 RESID 86 (V): H 9.122 9.122 8.793 0.329 RESID 87 (E): N 126.504 126.504 128.434 -1.930 RESID 87 (E): HA 4.215 4.215 4.284 -0.069 RESID 87 (E): CA 55.427 55.427 58.336 -2.909 RESID 87 (E): CB 29.038 29.038 30.831 -1.793 RESID 87 (E): H 8.960 8.960 8.899 0.061 RESID 88 (T): N 109.146 109.146 110.675 -1.529 RESID 88 (T): HA 4.560 4.560 4.431 0.129 RESID 88 (T): CA 57.802 57.802 60.751 -2.949 RESID 88 (T): CB 69.805 69.805 70.489 -0.684 RESID 88 (T): H 7.079 7.079 7.719 -0.640 RESID 89 (G): N 102.665 102.665 110.288 -7.623 RESID 89 (G): CA 42.083 42.083 44.479 -2.396 RESID 89 (G): H 7.984 7.984 8.012 -0.028 RESID 90 (S): N 118.973 118.973 116.937 2.036 RESID 90 (S): HA 4.103 4.103 4.076 0.027 RESID 90 (S): CA 58.840 58.840 61.663 -2.824 RESID 90 (S): CB 60.079 60.079 63.172 -3.093 RESID 90 (S): H 8.854 8.854 8.829 0.025 RESID 91 (E): N 120.699 120.699 118.094 2.605 RESID 91 (E): HA 3.676 3.676 4.212 -0.536 RESID 91 (E): CA 54.571 54.571 55.626 -1.055 RESID 91 (E): CB 26.627 26.627 28.707 -2.080 RESID 91 (E): H 10.220 10.220 8.152 2.068 RESID 92 (A): N 121.411 121.411 123.346 -1.935 RESID 92 (A): HA 3.691 3.691 3.978 -0.287 RESID 92 (A): CA 50.916 50.916 53.469 -2.553 RESID 92 (A): CB 16.118 16.118 17.854 -1.736 RESID 92 (A): H 7.014 7.014 7.320 -0.306 RESID 93 (G): N 109.056 109.056 110.827 -1.771 RESID 93 (G): CA 42.601 42.601 44.812 -2.211 RESID 93 (G): H 8.706 8.706 7.622 1.084 RESID 94 (T): N 117.255 117.255 114.927 2.328 RESID 94 (T): HA 4.831 4.831 5.355 -0.524 RESID 94 (T): CA 60.491 60.491 59.742 0.749 RESID 94 (T): CB 66.403 66.403 70.605 -4.202 RESID 94 (T): H 8.637 8.637 7.725 0.912 RESID 95 (Y): N 127.051 127.051 121.249 5.802 RESID 95 (Y): HA 4.564 4.564 4.996 -0.432 RESID 95 (Y): CA 53.889 53.889 57.145 -3.256 RESID 95 (Y): CB 39.733 39.733 42.847 -3.114 RESID 95 (Y): H 10.060 10.060 8.660 1.400 RESID 96 (K): N 119.487 119.487 121.091 -1.604 RESID 96 (K): HA 5.668 5.668 5.604 0.064 RESID 96 (K): CA 50.781 50.781 53.946 -3.165 RESID 96 (K): CB 31.840 31.840 36.577 -4.737 RESID 96 (K): H 8.960 8.960 9.458 -0.498 RESID 97 (K): N 128.866 128.866 125.617 3.249 RESID 97 (K): HA 3.701 3.701 3.668 0.033 RESID 97 (K): CA 55.022 55.022 57.261 -2.239 RESID 97 (K): CB 30.744 30.744 32.504 -1.760 RESID 97 (K): H 8.729 8.729 8.706 0.023 RESID 98 (Q): N 127.056 127.056 121.860 5.196 RESID 98 (Q): HA 4.244 4.244 4.403 -0.159 RESID 98 (Q): CA 52.689 52.689 54.559 -1.870 RESID 98 (Q): CB 28.065 28.065 29.484 -1.419 RESID 98 (Q): H 8.992 8.992 8.524 0.468 N HA C CA CB H RESID 3 (D): -2.411 -0.319 ----- -3.209 -2.771 -0.207 RESID 4 (W): -2.272 -0.648 ----- -2.065 -3.918 -0.758 RESID 5 (T): 4.142 0.073 ----- -3.522 -2.001 0.435 RESID 6 (E): 0.761 0.017 ----- -3.019 -1.506 -0.669 RESID 7 (L): -0.801 -0.130 ----- -2.786 -1.866 0.071 RESID 8 (N): -0.488 -0.489 ----- -2.335 -3.099 1.171 RESID 9 (S): -5.648 -0.211 ----- -2.918 -2.516 -0.516 RESID 10 (N): -1.248 0.170 ----- -2.578 -0.945 0.409 RESID 11 (N): -0.449 -0.203 ----- -3.833 -4.141 -0.098 RESID 12 (I): -0.638 0.001 ----- -5.988 -2.063 -0.305 RESID 13 (I): -3.169 -0.587 ----- -2.370 -0.247 -0.835 RESID 14 (G): -0.846 ----- ----- -3.761 ----- 0.968 RESID 15 (Y): 0.638 -0.229 ----- -2.799 -2.558 -0.193 RESID 16 (W): 4.975 -0.254 ----- -3.722 -5.107 0.331 RESID 17 (S): 0.307 0.762 ----- -3.462 -2.242 -0.081 RESID 18 (T): 4.672 ----- ----- ----- -2.745 0.259 RESID 19 (G): 0.592 ----- ----- -2.785 ----- 0.462 RESID 20 (I): -0.557 -0.104 ----- -2.138 -0.758 -0.178 RESID 21 (E): -0.181 -0.394 ----- -2.033 -2.309 0.090 RESID 22 (G): 0.434 ----- ----- -3.388 ----- -0.346 RESID 23 (T): 4.863 0.034 ----- -1.526 -6.482 0.884 RESID 24 (H): 2.826 -0.341 ----- -4.075 -3.760 -0.334 RESID 25 (K): 0.131 0.447 ----- -3.150 -2.647 0.059 RESID 26 (L): 3.021 0.455 ----- -1.223 -0.389 0.602 RESID 27 (L): 6.670 0.374 ----- -3.143 -2.145 1.055 RESID 28 (S): 3.584 -0.161 ----- -3.428 -2.663 0.491 RESID 29 (F): -1.841 -0.108 ----- -3.184 -3.408 -0.325 RESID 30 (D): -1.000 0.351 ----- -4.561 -1.933 0.865 RESID 31 (E): 6.126 -0.186 ----- -2.953 -3.095 0.956 RESID 32 (D): 1.721 -0.348 ----- -3.206 -4.349 0.438 RESID 33 (G): -2.950 ----- ----- -0.797 ----- -0.407 RESID 34 (T): 0.564 0.976 ----- -3.012 -1.550 0.086 RESID 35 (G): -0.078 ----- ----- 0.358 ----- -0.372 RESID 36 (S): -0.574 -0.097 ----- -2.234 -2.187 0.092 RESID 37 (F): -2.368 0.970 ----- -4.187 -2.307 0.611 RESID 38 (G): 0.962 ----- ----- -2.085 ----- 0.739 RESID 39 (I): -5.350 0.060 ----- -3.587 -2.069 -0.532 RESID 40 (Y): 0.992 -0.248 ----- -2.659 -1.838 -0.244 RESID 41 (S): -5.329 0.101 ----- -6.001 -3.939 -0.050 RESID 42 (N): -0.192 -0.098 ----- -2.654 -3.727 0.078 RESID 43 (A): 2.253 -0.268 ----- -2.071 -3.144 0.569 RESID 44 (T): 2.904 -0.176 ----- -2.368 -2.886 -0.341 RESID 45 (P): ----- 0.116 ----- -2.292 -2.808 ----- RESID 46 (I): 0.862 -0.311 ----- -1.788 -1.644 0.473 RESID 47 (S): -3.120 -0.120 ----- -2.995 -2.669 -0.067 RESID 48 (F): 1.555 0.289 ----- -2.292 -1.607 -0.092 RESID 49 (Q): -0.408 -0.082 ----- -2.962 -3.298 -0.047 RESID 50 (M): 3.659 -0.138 ----- -3.179 -4.714 0.829 RESID 51 (F): -0.773 -0.300 ----- -2.769 -3.159 ----- RESID 52 (D): -1.798 0.856 ----- -3.885 -4.731 0.125 RESID 53 (Y): 2.277 0.970 ----- -2.891 -0.868 0.599 RESID 54 (K): -0.537 -0.287 ----- -2.209 -2.317 0.135 RESID 55 (I): 2.157 -0.210 ----- -3.726 -3.636 0.290 RESID 56 (E): 3.124 0.067 ----- -4.117 -0.323 -0.197 RESID 57 (E): 7.288 -0.625 ----- -2.690 -4.809 0.981 RESID 58 (G): -3.828 ----- ----- -2.442 ----- -0.389 RESID 59 (R): 1.514 0.214 ----- -2.450 -1.534 0.290 RESID 60 (I): -0.235 -0.177 ----- -3.159 -2.140 -0.333 RESID 61 (Y): 5.971 -0.228 ----- -2.022 -2.282 1.180 RESID 62 (I): 1.963 -0.175 ----- -3.289 -4.913 -0.037 RESID 63 (Y): 0.357 0.099 ----- -3.839 -3.789 0.503 RESID 64 (D): -1.555 -0.521 ----- -2.364 -6.651 0.960 RESID 65 (V): -2.367 -0.767 ----- 0.258 -5.921 -0.171 RESID 66 (Y): 2.317 -0.556 ----- -2.837 -1.332 0.080 RESID 67 (P): ----- -0.370 ----- -2.954 0.172 ----- RESID 68 (D): 1.738 -0.127 ----- -1.907 -4.384 0.097 RESID 69 (E): 0.311 -0.416 ----- -1.818 -3.598 -0.397 RESID 70 (K): -0.762 -0.014 ----- -2.187 -1.124 -0.592 RESID 71 (T): 2.861 0.001 ----- -1.844 -2.602 -0.190 RESID 72 (P): ----- 0.063 ----- -1.109 -1.423 ----- RESID 73 (Y): 3.033 -0.059 ----- -3.970 -1.695 -0.272 RESID 74 (Y): -4.908 0.302 ----- -3.261 0.783 -0.363 RESID 75 (L): -4.925 0.045 ----- -3.944 -0.866 0.883 RESID 76 (D): 2.515 0.314 ----- -2.475 -2.360 -0.707 RESID 77 (C): 0.666 0.289 ----- -3.117 -1.571 0.002 RESID 78 (K): 1.850 -0.216 ----- -2.915 -2.303 -0.006 RESID 79 (I): 1.507 0.277 ----- -3.611 -0.519 0.084 RESID 80 (S): 1.203 -0.069 ----- ----- -2.119 -0.381 RESID 81 (G): 0.976 ----- ----- -1.280 ----- 0.615 RESID 82 (T): -1.657 -0.087 ----- -3.756 ----- 0.223 RESID 83 (T): -1.133 0.333 ----- -2.979 -1.184 0.196 RESID 84 (L): -1.247 0.398 ----- -2.919 0.536 0.169 RESID 85 (K): 0.608 0.743 ----- -2.673 -0.088 0.702 RESID 86 (V): -1.123 0.347 ----- -3.386 -2.132 0.329 RESID 87 (E): -1.930 -0.069 ----- -2.909 -1.793 0.061 RESID 88 (T): -1.529 0.129 ----- -2.949 -0.684 -0.640 RESID 89 (G): -7.623 ----- ----- -2.396 ----- -0.028 RESID 90 (S): 2.036 0.027 ----- -2.824 -3.093 0.025 RESID 91 (E): 2.605 -0.536 ----- -1.055 -2.080 2.068 RESID 92 (A): -1.935 -0.287 ----- -2.553 -1.736 -0.306 RESID 93 (G): -1.771 ----- ----- -2.211 ----- 1.084 RESID 94 (T): 2.328 -0.524 ----- 0.749 -4.202 0.912 RESID 95 (Y): 5.802 -0.432 ----- -3.256 -3.114 1.400 RESID 96 (K): -1.604 0.064 ----- -3.165 -4.737 -0.498 RESID 97 (K): 3.249 0.033 ----- -2.239 -1.760 0.023 RESID 98 (Q): 5.196 -0.159 ----- -1.870 -1.419 0.468 DATA CS_STAT_INFO N RMS: 2.893 ppm Count: 94 Average Difference: -0.391 +/- 2.882 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 86 Average Difference: 0.037 +/- 0.372 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: 2.950 ppm Count: 95 Average Difference: 2.759 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 2.900 ppm Count: 86 Average Difference: 2.493 +/- 1.490 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 93 Average Difference: -0.159 +/- 0.547 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.968 119.968 121.644 -1.676 RESID 2 (E): HA 4.009 4.009 4.592 -0.583 RESID 2 (E): CA 53.190 53.190 55.876 -2.686 RESID 2 (E): CB 27.574 27.574 32.848 -5.274 RESID 2 (E): H 8.212 8.212 8.399 -0.187 RESID 3 (D): N 122.057 122.057 122.510 -0.453 RESID 3 (D): HA 4.509 4.509 4.964 -0.455 RESID 3 (D): CA 50.691 50.691 53.672 -2.981 RESID 3 (D): CB 38.121 38.121 41.153 -3.032 RESID 3 (D): H 8.209 8.209 8.492 -0.283 RESID 4 (W): N 121.397 121.397 122.615 -1.218 RESID 4 (W): HA 4.749 4.749 5.034 -0.285 RESID 4 (W): CA 53.792 53.792 56.393 -2.601 RESID 4 (W): CB 27.994 27.994 30.982 -2.988 RESID 4 (W): H 7.614 7.614 8.414 -0.800 RESID 5 (T): N 117.669 117.669 115.907 1.762 RESID 5 (T): HA 4.733 4.733 4.441 0.292 RESID 5 (T): CA 57.170 57.170 61.748 -4.578 RESID 5 (T): CB 68.444 68.444 69.489 -1.045 RESID 5 (T): H 9.387 9.387 8.781 0.606 RESID 6 (E): N 121.359 121.359 120.589 0.770 RESID 6 (E): HA 4.283 4.283 4.250 0.033 RESID 6 (E): CA 53.743 53.743 56.740 -2.997 RESID 6 (E): CB 28.184 28.184 29.978 -1.794 RESID 6 (E): H 8.027 8.027 8.550 -0.523 RESID 7 (L): N 126.701 126.701 125.379 1.322 RESID 7 (L): HA 4.217 4.217 4.200 0.017 RESID 7 (L): CA 52.720 52.720 56.126 -3.406 RESID 7 (L): CB 40.595 40.595 42.489 -1.894 RESID 7 (L): H 8.626 8.626 8.437 0.189 RESID 8 (N): N 121.528 121.528 120.496 1.032 RESID 8 (N): HA 4.611 4.611 4.971 -0.360 RESID 8 (N): CA 49.652 49.652 51.840 -2.188 RESID 8 (N): CB 38.102 38.102 41.379 -3.277 RESID 8 (N): H 9.218 9.218 7.960 1.258 RESID 9 (S): N 109.319 109.319 116.406 -7.087 RESID 9 (S): HA 4.045 4.045 4.257 -0.212 RESID 9 (S): CA 58.381 58.381 62.144 -3.763 RESID 9 (S): CB 60.521 60.521 63.458 -2.937 RESID 9 (S): H 8.268 8.268 8.981 -0.713 RESID 10 (N): N 117.403 117.403 116.579 0.824 RESID 10 (N): HA 4.872 4.872 4.648 0.224 RESID 10 (N): CA 52.508 52.508 55.307 -2.800 RESID 10 (N): CB 37.905 37.905 38.099 -0.194 RESID 10 (N): H 8.610 8.610 8.793 -0.183 RESID 11 (N): N 119.053 119.053 116.897 2.156 RESID 11 (N): HA 4.396 4.396 4.770 -0.374 RESID 11 (N): CA 51.832 51.832 54.390 -2.558 RESID 11 (N): CB 34.355 34.355 39.351 -4.996 RESID 11 (N): H 8.614 8.614 7.774 0.840 RESID 12 (I): N 117.943 117.943 119.099 -1.156 RESID 12 (I): HA 4.185 4.185 4.167 0.018 RESID 12 (I): CA 55.309 55.309 60.025 -4.716 RESID 12 (I): CB 36.651 36.651 38.303 -1.652 RESID 12 (I): H 7.041 7.041 7.405 -0.364 RESID 13 (I): N 118.354 118.354 121.661 -3.307 RESID 13 (I): HA 3.800 3.800 4.287 -0.487 RESID 13 (I): CA 58.469 58.469 60.606 -2.137 RESID 13 (I): CB 34.584 34.584 34.910 -0.326 RESID 13 (I): H 6.635 6.635 7.560 -0.925 RESID 14 (G): N 114.150 114.150 114.483 -0.333 RESID 14 (G): CA 41.496 41.496 44.862 -3.366 RESID 14 (G): H 8.842 8.842 7.875 0.967 RESID 15 (Y): N 119.014 119.014 118.441 0.573 RESID 15 (Y): HA 4.961 4.961 5.217 -0.256 RESID 15 (Y): CA 54.499 54.499 57.773 -3.274 RESID 15 (Y): CB 38.075 38.075 40.382 -2.307 RESID 15 (Y): H 8.264 8.264 8.421 -0.157 RESID 16 (W): N 124.101 124.101 121.340 2.761 RESID 16 (W): HA 5.175 5.175 5.347 -0.172 RESID 16 (W): CA 52.970 52.970 56.528 -3.558 RESID 16 (W): CB 28.341 28.341 32.428 -4.087 RESID 16 (W): H 9.497 9.497 9.183 0.314 RESID 17 (S): N 115.863 115.863 117.003 -1.140 RESID 17 (S): HA 6.272 6.272 5.591 0.681 RESID 17 (S): CA 53.039 53.039 56.167 -3.128 RESID 17 (S): CB 63.415 63.415 65.609 -2.194 RESID 17 (S): H 9.182 9.182 9.026 0.156 RESID 18 (T): N 119.520 119.520 116.087 3.433 RESID 18 (T): CB 67.199 67.199 68.858 -1.659 RESID 18 (T): H 8.996 8.996 8.884 0.112 RESID 19 (G): N 110.006 110.006 110.341 -0.335 RESID 19 (G): CA 42.615 42.615 45.216 -2.601 RESID 19 (G): H 8.206 8.206 7.421 0.785 RESID 20 (I): N 111.313 111.313 112.725 -1.412 RESID 20 (I): HA 3.519 3.519 4.154 -0.635 RESID 20 (I): CA 57.765 57.765 60.764 -2.999 RESID 20 (I): CB 37.839 37.839 39.907 -2.068 RESID 20 (I): H 7.953 7.953 8.151 -0.198 RESID 21 (E): N 119.547 119.547 121.734 -2.187 RESID 21 (E): HA 4.463 4.463 4.294 0.169 RESID 21 (E): CA 52.227 52.227 57.813 -5.586 RESID 21 (E): CB 29.468 29.468 29.850 -0.382 RESID 21 (E): H 7.514 7.514 8.099 -0.585 RESID 22 (G): N 109.534 109.534 111.211 -1.677 RESID 22 (G): CA 43.582 43.582 45.519 -1.937 RESID 22 (G): H 8.457 8.457 8.649 -0.193 RESID 23 (T): N 124.632 124.632 120.283 4.349 RESID 23 (T): HA 5.271 5.271 5.177 0.094 RESID 23 (T): CA 60.060 60.060 61.165 -1.105 RESID 23 (T): CB 65.680 65.680 70.655 -4.975 RESID 23 (T): H 8.881 8.881 8.342 0.539 RESID 24 (H): N 122.881 122.881 122.945 -0.064 RESID 24 (H): HA 4.780 4.780 5.078 -0.298 RESID 24 (H): CA 50.970 50.970 53.782 -2.812 RESID 24 (H): CB 27.898 27.898 32.174 -4.276 RESID 24 (H): H 8.919 8.919 8.766 0.153 RESID 25 (K): N 119.738 119.738 119.906 -0.168 RESID 25 (K): HA 5.437 5.437 5.189 0.248 RESID 25 (K): CA 52.650 52.650 55.408 -2.758 RESID 25 (K): CB 33.277 33.277 35.669 -2.393 RESID 25 (K): H 8.816 8.816 8.904 -0.088 RESID 26 (L): N 126.017 126.017 123.301 2.716 RESID 26 (L): HA 5.825 5.825 5.653 0.172 RESID 26 (L): CA 51.614 51.614 53.109 -1.495 RESID 26 (L): CB 44.544 44.544 46.486 -1.942 RESID 26 (L): H 9.420 9.420 9.010 0.410 RESID 27 (L): N 128.825 128.825 123.124 5.701 RESID 27 (L): HA 5.417 5.417 5.349 0.068 RESID 27 (L): CA 50.740 50.740 53.468 -2.728 RESID 27 (L): CB 44.569 44.569 46.676 -2.107 RESID 27 (L): H 9.475 9.475 8.452 1.023 RESID 28 (S): N 117.701 117.701 114.391 3.310 RESID 28 (S): HA 5.337 5.337 4.927 0.410 RESID 28 (S): CA 53.530 53.530 57.697 -4.167 RESID 28 (S): CB 63.368 63.368 63.628 -0.260 RESID 28 (S): H 8.859 8.859 8.141 0.718 RESID 29 (F): N 117.319 117.319 124.703 -7.384 RESID 29 (F): HA 4.679 4.679 4.668 0.011 RESID 29 (F): CA 54.565 54.565 58.331 -3.766 RESID 29 (F): CB 39.104 39.104 40.477 -1.373 RESID 29 (F): H 8.401 8.401 8.736 -0.335 RESID 30 (D): N 123.741 123.741 123.643 0.098 RESID 30 (D): HA 5.217 5.217 4.774 0.443 RESID 30 (D): CA 50.408 50.408 52.244 -1.836 RESID 30 (D): CB 41.148 41.148 42.471 -1.323 RESID 30 (D): H 9.573 9.573 8.552 1.021 RESID 31 (E): N 127.123 127.123 118.914 8.209 RESID 31 (E): HA 4.127 4.127 4.461 -0.334 RESID 31 (E): CA 56.324 56.324 57.106 -0.782 RESID 31 (E): CB 27.283 27.283 30.319 -3.036 RESID 31 (E): H 9.718 9.718 8.840 0.878 RESID 32 (D): N 119.011 119.011 117.210 1.801 RESID 32 (D): HA 4.443 4.443 4.819 -0.376 RESID 32 (D): CA 50.919 50.919 53.915 -2.996 RESID 32 (D): CB 37.344 37.344 41.822 -4.478 RESID 32 (D): H 8.911 8.911 8.246 0.665 RESID 33 (G): N 106.215 106.215 108.536 -2.321 RESID 33 (G): CA 43.879 43.879 45.491 -1.612 RESID 33 (G): H 7.781 7.781 7.761 0.020 RESID 34 (T): N 111.570 111.570 114.663 -3.093 RESID 34 (T): HA 5.474 5.474 4.568 0.906 RESID 34 (T): CA 57.389 57.389 60.708 -3.319 RESID 34 (T): CB 69.991 69.991 71.747 -1.756 RESID 34 (T): H 7.863 7.863 8.874 -1.011 RESID 35 (G): N 106.781 106.781 111.243 -4.462 RESID 35 (G): CA 43.233 43.233 44.070 -0.837 RESID 35 (G): H 8.235 8.235 8.433 -0.198 RESID 36 (S): N 113.807 113.807 112.259 1.548 RESID 36 (S): HA 4.659 4.659 4.573 0.086 RESID 36 (S): CA 54.509 54.509 56.996 -2.487 RESID 36 (S): CB 64.821 64.821 67.190 -2.369 RESID 36 (S): H 8.182 8.182 6.917 1.265 RESID 37 (F): N 120.041 120.041 122.311 -2.270 RESID 37 (F): HA 5.885 5.885 5.202 0.683 RESID 37 (F): CA 52.308 52.308 56.151 -3.843 RESID 37 (F): CB 41.174 41.174 43.002 -1.827 RESID 37 (F): H 8.829 8.829 8.517 0.312 RESID 38 (G): N 115.263 115.263 113.940 1.323 RESID 38 (G): CA 42.092 42.092 43.117 -1.025 RESID 38 (G): H 8.936 8.936 9.071 -0.135 RESID 39 (I): N 119.791 119.791 119.898 -0.107 RESID 39 (I): HA 4.292 4.292 4.787 -0.495 RESID 39 (I): CA 58.280 58.280 60.386 -2.106 RESID 39 (I): CB 36.838 36.838 41.857 -5.019 RESID 39 (I): H 7.724 7.724 7.849 -0.125 RESID 40 (Y): N 125.748 125.748 125.545 0.203 RESID 40 (Y): HA 4.742 4.742 5.028 -0.286 RESID 40 (Y): CA 53.881 53.881 56.261 -2.380 RESID 40 (Y): CB 39.894 39.894 41.351 -1.457 RESID 40 (Y): H 8.782 8.782 9.078 -0.296 RESID 41 (S): N 114.721 114.721 120.108 -5.387 RESID 41 (S): HA 4.689 4.689 4.589 0.100 RESID 41 (S): CA 53.337 53.337 59.149 -5.812 RESID 41 (S): CB 60.205 60.205 63.346 -3.140 RESID 41 (S): H 8.708 8.708 8.837 -0.129 RESID 42 (N): N 124.063 124.063 125.588 -1.525 RESID 42 (N): HA 4.298 4.298 4.409 -0.111 RESID 42 (N): CA 54.083 54.083 56.707 -2.624 RESID 42 (N): CB 34.720 34.720 37.727 -3.007 RESID 42 (N): H 9.239 9.239 9.129 0.110 RESID 43 (A): N 125.505 125.505 120.069 5.436 RESID 43 (A): HA 4.576 4.576 4.831 -0.255 RESID 43 (A): CA 50.170 50.170 51.866 -1.696 RESID 43 (A): CB 16.678 16.678 20.909 -4.231 RESID 43 (A): H 8.468 8.468 8.036 0.432 RESID 44 (T): N 119.056 119.056 119.563 -0.507 RESID 44 (T): HA 4.550 4.550 4.802 -0.252 RESID 44 (T): CA 58.028 58.028 61.112 -3.084 RESID 44 (T): CB 68.176 68.176 69.022 -0.846 RESID 44 (T): H 8.420 8.420 8.116 0.304 RESID 45 (P): HA 3.797 3.797 3.677 0.120 RESID 45 (P): CA 60.280 60.280 62.988 -2.708 RESID 45 (P): CB 28.488 28.488 32.104 -3.616 RESID 46 (I): N 124.607 124.607 121.081 3.526 RESID 46 (I): HA 4.023 4.023 4.345 -0.322 RESID 46 (I): CA 58.609 58.609 60.947 -2.338 RESID 46 (I): CB 35.652 35.652 39.069 -3.417 RESID 46 (I): H 8.998 8.998 8.598 0.400 RESID 47 (S): N 112.826 112.826 115.409 -2.583 RESID 47 (S): HA 4.474 4.474 4.644 -0.170 RESID 47 (S): CA 54.926 54.926 57.154 -2.228 RESID 47 (S): CB 62.419 62.419 65.007 -2.588 RESID 47 (S): H 7.439 7.439 7.680 -0.241 RESID 48 (F): N 123.266 123.266 121.630 1.636 RESID 48 (F): HA 5.194 5.194 5.098 0.096 RESID 48 (F): CA 55.624 55.624 57.427 -1.803 RESID 48 (F): CB 40.000 40.000 42.506 -2.506 RESID 48 (F): H 8.238 8.238 8.370 -0.132 RESID 49 (Q): N 123.564 123.564 120.589 2.975 RESID 49 (Q): HA 4.935 4.935 4.415 0.520 RESID 49 (Q): CA 51.294 51.294 54.604 -3.310 RESID 49 (Q): CB 29.688 29.688 32.116 -2.428 RESID 49 (Q): H 8.607 8.607 7.458 1.149 RESID 50 (M): N 120.626 120.626 117.856 2.770 RESID 50 (M): HA 4.637 4.637 5.207 -0.570 RESID 50 (M): CA 51.562 51.562 54.294 -2.732 RESID 50 (M): CB 33.549 33.549 37.897 -4.348 RESID 50 (M): H 9.071 9.071 8.419 0.652 RESID 51 (F): N 112.996 112.996 114.632 -1.636 RESID 51 (F): HA 4.928 4.928 4.954 -0.026 RESID 51 (F): CA 53.899 53.899 56.978 -3.079 RESID 51 (F): CB 38.018 38.018 40.519 -2.501 RESID 52 (D): N 118.727 118.727 120.874 -2.147 RESID 52 (D): HA 5.640 5.640 4.655 0.985 RESID 52 (D): CA 50.264 50.264 56.103 -5.839 RESID 52 (D): CB 38.971 38.971 42.352 -3.381 RESID 52 (D): H 8.469 8.469 8.197 0.272 RESID 53 (Y): N 115.709 115.709 115.332 0.377 RESID 53 (Y): HA 6.351 6.351 5.738 0.613 RESID 53 (Y): CA 53.296 53.296 55.811 -2.515 RESID 53 (Y): CB 40.764 40.764 41.698 -0.934 RESID 53 (Y): H 8.725 8.725 8.045 0.680 RESID 54 (K): N 118.766 118.766 119.009 -0.243 RESID 54 (K): HA 4.445 4.445 4.659 -0.214 RESID 54 (K): CA 52.187 52.187 54.905 -2.718 RESID 54 (K): CB 34.819 34.819 37.180 -2.361 RESID 54 (K): H 8.972 8.972 8.832 0.140 RESID 55 (I): N 122.406 122.406 122.991 -0.585 RESID 55 (I): HA 4.796 4.796 5.021 -0.225 RESID 55 (I): CA 56.172 56.172 60.145 -3.974 RESID 55 (I): CB 33.404 33.404 36.887 -3.483 RESID 55 (I): H 8.832 8.832 8.717 0.115 RESID 56 (E): N 128.507 128.507 125.776 2.731 RESID 56 (E): HA 4.575 4.575 4.568 0.007 RESID 56 (E): CA 52.300 52.300 56.083 -3.783 RESID 56 (E): CB 30.432 30.432 31.037 -0.605 RESID 56 (E): H 8.787 8.787 8.856 -0.069 RESID 57 (E): N 125.606 125.606 118.375 7.231 RESID 57 (E): HA 3.809 3.809 4.573 -0.764 RESID 57 (E): CA 54.254 54.254 56.596 -2.342 RESID 57 (E): CB 25.445 25.445 30.457 -5.012 RESID 57 (E): H 9.296 9.296 8.457 0.839 RESID 58 (G): N 103.913 103.913 108.383 -4.470 RESID 58 (G): CA 43.401 43.401 45.862 -2.461 RESID 58 (G): H 8.267 8.267 8.773 -0.506 RESID 59 (R): N 119.125 119.125 117.454 1.671 RESID 59 (R): HA 4.787 4.787 5.064 -0.277 RESID 59 (R): CA 51.812 51.812 53.078 -1.266 RESID 59 (R): CB 32.023 32.023 32.991 -0.968 RESID 59 (R): H 7.840 7.840 7.557 0.283 RESID 60 (I): N 118.464 118.464 121.228 -2.764 RESID 60 (I): HA 4.409 4.409 4.514 -0.105 RESID 60 (I): CA 58.461 58.461 61.439 -2.978 RESID 60 (I): CB 36.943 36.943 37.894 -0.951 RESID 60 (I): H 8.150 8.150 8.830 -0.680 RESID 61 (Y): N 130.267 130.267 130.772 -0.505 RESID 61 (Y): HA 4.399 4.399 4.425 -0.026 RESID 61 (Y): CA 53.435 53.435 56.970 -3.535 RESID 61 (Y): CB 37.443 37.443 38.651 -1.208 RESID 61 (Y): H 9.304 9.304 9.061 0.243 RESID 62 (I): N 129.152 129.152 127.587 1.565 RESID 62 (I): HA 4.035 4.035 4.203 -0.168 RESID 62 (I): CA 55.538 55.538 58.263 -2.725 RESID 62 (I): CB 33.654 33.654 37.833 -4.179 RESID 62 (I): H 8.326 8.326 8.500 -0.174 RESID 63 (Y): N 119.836 119.836 120.269 -0.433 RESID 63 (Y): HA 4.563 4.563 4.515 0.048 RESID 63 (Y): CA 52.035 52.035 56.626 -4.591 RESID 63 (Y): CB 36.267 36.267 40.086 -3.819 RESID 63 (Y): H 8.397 8.397 8.094 0.303 RESID 64 (D): N 117.747 117.747 121.304 -3.557 RESID 64 (D): HA 4.270 4.270 4.720 -0.450 RESID 64 (D): CA 51.384 51.384 53.941 -2.557 RESID 64 (D): CB 35.510 35.510 43.335 -7.825 RESID 64 (D): H 8.570 8.570 7.831 0.739 RESID 65 (V): N 117.619 117.619 121.909 -4.290 RESID 65 (V): HA 4.329 4.329 4.797 -0.468 RESID 65 (V): CA 61.015 61.015 60.445 0.570 RESID 65 (V): CB 29.350 29.350 35.402 -6.052 RESID 65 (V): H 8.116 8.116 8.151 -0.035 RESID 66 (Y): N 127.317 127.317 124.132 3.185 RESID 66 (Y): HA 4.567 4.567 5.060 -0.493 RESID 66 (Y): CA 53.116 53.116 55.938 -2.822 RESID 66 (Y): CB 39.090 39.090 40.671 -1.581 RESID 66 (Y): H 8.911 8.911 8.401 0.510 RESID 67 (P): HA 3.778 3.778 4.441 -0.663 RESID 67 (P): CA 60.736 60.736 63.819 -3.083 RESID 67 (P): CB 32.039 32.039 31.756 0.283 RESID 68 (D): N 122.446 122.446 119.998 2.448 RESID 68 (D): HA 4.595 4.595 4.805 -0.210 RESID 68 (D): CA 51.405 51.405 53.112 -1.707 RESID 68 (D): CB 37.732 37.732 41.677 -3.945 RESID 68 (D): H 8.017 8.017 7.817 0.200 RESID 69 (E): N 121.842 121.842 121.036 0.806 RESID 69 (E): HA 4.167 4.167 4.318 -0.151 RESID 69 (E): CA 54.191 54.191 56.597 -2.406 RESID 69 (E): CB 27.200 27.200 30.474 -3.274 RESID 69 (E): H 8.109 8.109 8.548 -0.439 RESID 70 (K): N 121.975 121.975 121.827 0.148 RESID 70 (K): HA 4.532 4.532 4.467 0.065 RESID 70 (K): CA 52.097 52.097 54.585 -2.488 RESID 70 (K): CB 33.247 33.247 33.983 -0.736 RESID 70 (K): H 7.646 7.646 8.348 -0.702 RESID 71 (T): N 120.177 120.177 117.859 2.318 RESID 71 (T): HA 4.386 4.386 4.302 0.084 RESID 71 (T): CA 58.759 58.759 61.208 -2.449 RESID 71 (T): CB 66.724 66.724 69.226 -2.502 RESID 71 (T): H 8.258 8.258 8.424 -0.166 RESID 72 (P): HA 4.389 4.389 4.241 0.148 RESID 72 (P): CA 61.688 61.688 62.888 -1.200 RESID 72 (P): CB 31.440 31.440 32.287 -0.847 RESID 73 (Y): N 118.747 118.747 116.304 2.443 RESID 73 (Y): HA 4.857 4.857 4.799 0.058 RESID 73 (Y): CA 52.643 52.643 56.074 -3.431 RESID 73 (Y): CB 37.470 37.470 39.542 -2.072 RESID 73 (Y): H 7.988 7.988 7.790 0.198 RESID 74 (Y): N 114.692 114.692 120.564 -5.872 RESID 74 (Y): HA 5.548 5.548 5.628 -0.080 RESID 74 (Y): CA 53.855 53.855 57.465 -3.610 RESID 74 (Y): CB 39.316 39.316 40.451 -1.135 RESID 74 (Y): H 8.370 8.370 8.637 -0.267 RESID 75 (L): N 120.717 120.717 125.385 -4.668 RESID 75 (L): HA 4.456 4.456 4.677 -0.221 RESID 75 (L): CA 50.648 50.648 53.494 -2.846 RESID 75 (L): CB 41.979 41.979 43.918 -1.939 RESID 75 (L): H 9.467 9.467 9.094 0.373 RESID 76 (D): N 123.675 123.675 124.790 -1.115 RESID 76 (D): HA 5.041 5.041 4.548 0.493 RESID 76 (D): CA 51.324 51.324 56.415 -5.091 RESID 76 (D): CB 39.376 39.376 41.350 -1.974 RESID 76 (D): H 7.825 7.825 8.834 -1.009 RESID 77 (C): N 118.147 118.147 119.596 -1.449 RESID 77 (C): HA 5.514 5.514 5.209 0.305 RESID 77 (C): CA 53.205 53.205 55.865 -2.660 RESID 77 (C): CB 30.347 30.347 32.036 -1.690 RESID 77 (C): H 8.504 8.504 7.994 0.510 RESID 78 (K): N 119.791 119.791 118.068 1.723 RESID 78 (K): HA 4.398 4.398 4.476 -0.078 RESID 78 (K): CA 52.033 52.033 54.072 -2.039 RESID 78 (K): CB 33.618 33.618 35.625 -2.007 RESID 78 (K): H 8.483 8.483 8.334 0.149 RESID 79 (I): N 122.179 122.179 120.317 1.862 RESID 79 (I): HA 5.410 5.410 5.012 0.398 RESID 79 (I): CA 56.581 56.581 60.484 -3.903 RESID 79 (I): CB 41.302 41.302 42.594 -1.292 RESID 79 (I): H 8.923 8.923 8.767 0.156 RESID 80 (S): N 122.640 122.640 120.776 1.864 RESID 80 (S): HA 4.760 4.760 5.198 -0.438 RESID 80 (S): CB 62.504 62.504 63.922 -1.417 RESID 80 (S): H 9.150 9.150 8.947 0.203 RESID 81 (G): N 111.781 111.781 111.236 0.545 RESID 81 (G): CA 44.910 44.910 46.848 -1.938 RESID 81 (G): H 8.832 8.832 8.734 0.098 RESID 82 (T): N 110.902 110.902 113.990 -3.088 RESID 82 (T): HA 4.541 4.541 4.521 0.020 RESID 82 (T): CA 58.833 58.833 62.821 -3.988 RESID 82 (T): H 8.284 8.284 7.963 0.321 RESID 83 (T): N 119.808 119.808 120.054 -0.246 RESID 83 (T): HA 5.576 5.576 5.228 0.348 RESID 83 (T): CA 59.711 59.711 63.060 -3.349 RESID 83 (T): CB 68.486 68.486 71.000 -2.514 RESID 83 (T): H 8.178 8.178 7.741 0.437 RESID 84 (L): N 128.946 128.946 128.844 0.102 RESID 84 (L): HA 4.787 4.787 4.723 0.064 RESID 84 (L): CA 50.979 50.979 53.450 -2.471 RESID 84 (L): CB 43.114 43.114 43.961 -0.847 RESID 84 (L): H 9.103 9.103 9.139 -0.036 RESID 85 (K): N 129.439 129.439 127.705 1.734 RESID 85 (K): HA 5.220 5.220 4.807 0.413 RESID 85 (K): CA 52.028 52.028 54.910 -2.882 RESID 85 (K): CB 32.656 32.656 33.950 -1.294 RESID 85 (K): H 9.336 9.336 8.752 0.584 RESID 86 (V): N 127.719 127.719 128.101 -0.382 RESID 86 (V): HA 4.279 4.279 3.737 0.542 RESID 86 (V): CA 59.179 59.179 63.351 -4.172 RESID 86 (V): CB 29.826 29.826 32.222 -2.396 RESID 86 (V): H 9.122 9.122 8.351 0.771 RESID 87 (E): N 126.504 126.504 128.047 -1.543 RESID 87 (E): HA 4.215 4.215 4.347 -0.132 RESID 87 (E): CA 55.427 55.427 57.916 -2.489 RESID 87 (E): CB 29.038 29.038 30.785 -1.747 RESID 87 (E): H 8.960 8.960 8.827 0.133 RESID 88 (T): N 109.146 109.146 111.527 -2.381 RESID 88 (T): HA 4.560 4.560 4.432 0.128 RESID 88 (T): CA 57.802 57.802 61.642 -3.840 RESID 88 (T): CB 69.805 69.805 70.753 -0.948 RESID 88 (T): H 7.079 7.079 7.653 -0.574 RESID 89 (G): N 102.665 102.665 111.655 -8.990 RESID 89 (G): CA 42.083 42.083 44.453 -2.370 RESID 89 (G): H 7.984 7.984 7.917 0.067 RESID 90 (S): N 118.973 118.973 115.232 3.741 RESID 90 (S): HA 4.103 4.103 4.159 -0.056 RESID 90 (S): CA 58.840 58.840 60.680 -1.840 RESID 90 (S): CB 60.079 60.079 63.235 -3.156 RESID 90 (S): H 8.854 8.854 8.698 0.156 RESID 91 (E): N 120.699 120.699 117.966 2.733 RESID 91 (E): HA 3.676 3.676 4.415 -0.739 RESID 91 (E): CA 54.571 54.571 55.210 -0.639 RESID 91 (E): CB 26.627 26.627 29.288 -2.660 RESID 91 (E): H 10.220 10.220 8.117 2.103 RESID 92 (A): N 121.411 121.411 122.695 -1.284 RESID 92 (A): HA 3.691 3.691 4.190 -0.499 RESID 92 (A): CA 50.916 50.916 53.146 -2.230 RESID 92 (A): CB 16.118 16.118 18.710 -2.592 RESID 92 (A): H 7.014 7.014 7.386 -0.372 RESID 93 (G): N 109.056 109.056 112.104 -3.048 RESID 93 (G): CA 42.601 42.601 45.473 -2.872 RESID 93 (G): H 8.706 8.706 8.354 0.352 RESID 94 (T): N 117.255 117.255 116.483 0.772 RESID 94 (T): HA 4.831 4.831 5.255 -0.424 RESID 94 (T): CA 60.491 60.491 60.803 -0.312 RESID 94 (T): CB 66.403 66.403 70.008 -3.605 RESID 94 (T): H 8.637 8.637 8.229 0.408 RESID 95 (Y): N 127.051 127.051 126.308 0.743 RESID 95 (Y): HA 4.564 4.564 5.236 -0.672 RESID 95 (Y): CA 53.889 53.889 56.932 -3.043 RESID 95 (Y): CB 39.733 39.733 43.297 -3.564 RESID 95 (Y): H 10.060 10.060 9.409 0.651 RESID 96 (K): N 119.487 119.487 120.383 -0.896 RESID 96 (K): HA 5.668 5.668 5.535 0.133 RESID 96 (K): CA 50.781 50.781 54.336 -3.555 RESID 96 (K): CB 31.840 31.840 36.911 -5.071 RESID 96 (K): H 8.960 8.960 9.438 -0.478 RESID 97 (K): N 128.866 128.866 124.753 4.113 RESID 97 (K): HA 3.701 3.701 3.550 0.151 RESID 97 (K): CA 55.022 55.022 57.487 -2.465 RESID 97 (K): CB 30.744 30.744 32.500 -1.756 RESID 97 (K): H 8.729 8.729 8.847 -0.118 RESID 98 (Q): N 127.056 127.056 122.101 4.955 RESID 98 (Q): HA 4.244 4.244 4.349 -0.105 RESID 98 (Q): CA 52.689 52.689 55.363 -2.674 RESID 98 (Q): CB 28.065 28.065 29.922 -1.857 RESID 98 (Q): H 8.992 8.992 8.451 0.541 N HA C CA CB H RESID 3 (D): -0.453 -0.455 ----- -2.981 -3.032 -0.283 RESID 4 (W): -1.218 -0.285 ----- -2.601 -2.988 -0.800 RESID 5 (T): 1.762 0.292 ----- -4.578 -1.045 0.606 RESID 6 (E): 0.770 0.033 ----- -2.997 -1.794 -0.523 RESID 7 (L): 1.322 0.017 ----- -3.406 -1.894 0.189 RESID 8 (N): 1.032 -0.360 ----- -2.188 -3.277 1.258 RESID 9 (S): -7.087 -0.212 ----- -3.763 -2.937 -0.713 RESID 10 (N): 0.824 0.224 ----- -2.800 -0.194 -0.183 RESID 11 (N): 2.156 -0.374 ----- -2.558 -4.996 0.840 RESID 12 (I): -1.156 0.018 ----- -4.716 -1.652 -0.364 RESID 13 (I): -3.307 -0.487 ----- -2.137 -0.326 -0.925 RESID 14 (G): -0.333 ----- ----- -3.366 ----- 0.967 RESID 15 (Y): 0.573 -0.256 ----- -3.274 -2.307 -0.157 RESID 16 (W): 2.761 -0.172 ----- -3.558 -4.087 0.314 RESID 17 (S): -1.140 0.681 ----- -3.128 -2.194 0.156 RESID 18 (T): 3.433 ----- ----- ----- -1.659 0.112 RESID 19 (G): -0.335 ----- ----- -2.601 ----- 0.785 RESID 20 (I): -1.412 -0.635 ----- -2.999 -2.068 -0.198 RESID 21 (E): -2.187 0.169 ----- -5.586 -0.382 -0.585 RESID 22 (G): -1.677 ----- ----- -1.937 ----- -0.193 RESID 23 (T): 4.349 0.094 ----- -1.105 -4.975 0.539 RESID 24 (H): -0.064 -0.298 ----- -2.812 -4.276 0.153 RESID 25 (K): -0.168 0.248 ----- -2.758 -2.393 -0.088 RESID 26 (L): 2.716 0.172 ----- -1.495 -1.942 0.410 RESID 27 (L): 5.701 0.068 ----- -2.728 -2.107 1.023 RESID 28 (S): 3.310 0.410 ----- -4.167 -0.260 0.718 RESID 29 (F): -7.384 0.011 ----- -3.766 -1.373 -0.335 RESID 30 (D): 0.098 0.443 ----- -1.836 -1.323 1.021 RESID 31 (E): 8.209 -0.334 ----- -0.782 -3.036 0.878 RESID 32 (D): 1.801 -0.376 ----- -2.996 -4.478 0.665 RESID 33 (G): -2.321 ----- ----- -1.612 ----- 0.020 RESID 34 (T): -3.093 0.906 ----- -3.319 -1.756 -1.011 RESID 35 (G): -4.462 ----- ----- -0.837 ----- -0.198 RESID 36 (S): 1.548 0.086 ----- -2.487 -2.369 1.265 RESID 37 (F): -2.270 0.683 ----- -3.843 -1.827 0.312 RESID 38 (G): 1.323 ----- ----- -1.025 ----- -0.135 RESID 39 (I): -0.107 -0.495 ----- -2.106 -5.019 -0.125 RESID 40 (Y): 0.203 -0.286 ----- -2.380 -1.457 -0.296 RESID 41 (S): -5.387 0.100 ----- -5.812 -3.140 -0.129 RESID 42 (N): -1.525 -0.111 ----- -2.624 -3.007 0.110 RESID 43 (A): 5.436 -0.255 ----- -1.696 -4.231 0.432 RESID 44 (T): -0.507 -0.252 ----- -3.084 -0.846 0.304 RESID 45 (P): ----- 0.120 ----- -2.708 -3.616 ----- RESID 46 (I): 3.526 -0.322 ----- -2.338 -3.417 0.400 RESID 47 (S): -2.583 -0.170 ----- -2.228 -2.588 -0.241 RESID 48 (F): 1.636 0.096 ----- -1.803 -2.506 -0.132 RESID 49 (Q): 2.975 0.520 ----- -3.310 -2.428 1.149 RESID 50 (M): 2.770 -0.570 ----- -2.732 -4.348 0.652 RESID 51 (F): -1.636 -0.026 ----- -3.079 -2.501 ----- RESID 52 (D): -2.147 0.985 ----- -5.839 -3.381 0.272 RESID 53 (Y): 0.377 0.613 ----- -2.515 -0.934 0.680 RESID 54 (K): -0.243 -0.214 ----- -2.718 -2.361 0.140 RESID 55 (I): -0.585 -0.225 ----- -3.974 -3.483 0.115 RESID 56 (E): 2.731 0.007 ----- -3.783 -0.605 -0.069 RESID 57 (E): 7.231 -0.764 ----- -2.342 -5.012 0.839 RESID 58 (G): -4.470 ----- ----- -2.461 ----- -0.506 RESID 59 (R): 1.671 -0.277 ----- -1.266 -0.968 0.283 RESID 60 (I): -2.764 -0.105 ----- -2.978 -0.951 -0.680 RESID 61 (Y): -0.505 -0.026 ----- -3.535 -1.208 0.243 RESID 62 (I): 1.565 -0.168 ----- -2.725 -4.179 -0.174 RESID 63 (Y): -0.433 0.048 ----- -4.591 -3.819 0.303 RESID 64 (D): -3.557 -0.450 ----- -2.557 -7.825 0.739 RESID 65 (V): -4.290 -0.468 ----- 0.570 -6.052 -0.035 RESID 66 (Y): 3.185 -0.493 ----- -2.822 -1.581 0.510 RESID 67 (P): ----- -0.663 ----- -3.083 0.283 ----- RESID 68 (D): 2.448 -0.210 ----- -1.707 -3.945 0.200 RESID 69 (E): 0.806 -0.151 ----- -2.406 -3.274 -0.439 RESID 70 (K): 0.148 0.065 ----- -2.488 -0.736 -0.702 RESID 71 (T): 2.318 0.084 ----- -2.449 -2.502 -0.166 RESID 72 (P): ----- 0.148 ----- -1.200 -0.847 ----- RESID 73 (Y): 2.443 0.058 ----- -3.431 -2.072 0.198 RESID 74 (Y): -5.872 -0.080 ----- -3.610 -1.135 -0.267 RESID 75 (L): -4.668 -0.221 ----- -2.846 -1.939 0.373 RESID 76 (D): -1.115 0.493 ----- -5.091 -1.974 -1.009 RESID 77 (C): -1.449 0.305 ----- -2.660 -1.690 0.510 RESID 78 (K): 1.723 -0.078 ----- -2.039 -2.007 0.149 RESID 79 (I): 1.862 0.398 ----- -3.903 -1.292 0.156 RESID 80 (S): 1.864 -0.438 ----- ----- -1.417 0.203 RESID 81 (G): 0.545 ----- ----- -1.938 ----- 0.098 RESID 82 (T): -3.088 0.020 ----- -3.988 ----- 0.321 RESID 83 (T): -0.246 0.348 ----- -3.349 -2.514 0.437 RESID 84 (L): 0.102 0.064 ----- -2.471 -0.847 -0.036 RESID 85 (K): 1.734 0.413 ----- -2.882 -1.294 0.584 RESID 86 (V): -0.382 0.542 ----- -4.172 -2.396 0.771 RESID 87 (E): -1.543 -0.132 ----- -2.489 -1.747 0.133 RESID 88 (T): -2.381 0.128 ----- -3.840 -0.948 -0.574 RESID 89 (G): -8.990 ----- ----- -2.370 ----- 0.067 RESID 90 (S): 3.741 -0.056 ----- -1.840 -3.156 0.156 RESID 91 (E): 2.733 -0.739 ----- -0.639 -2.660 2.103 RESID 92 (A): -1.284 -0.499 ----- -2.230 -2.592 -0.372 RESID 93 (G): -3.048 ----- ----- -2.872 ----- 0.352 RESID 94 (T): 0.772 -0.424 ----- -0.312 -3.605 0.408 RESID 95 (Y): 0.743 -0.672 ----- -3.043 -3.564 0.651 RESID 96 (K): -0.896 0.133 ----- -3.555 -5.071 -0.478 RESID 97 (K): 4.113 0.151 ----- -2.465 -1.756 -0.118 RESID 98 (Q): 4.955 -0.105 ----- -2.674 -1.857 0.541 DATA CS_STAT_INFO N RMS: 3.017 ppm Count: 94 Average Difference: -0.028 +/- 3.033 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 86 Average Difference: 0.053 +/- 0.370 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: 2.997 ppm Count: 95 Average Difference: 2.788 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 2.893 ppm Count: 86 Average Difference: 2.491 +/- 1.479 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 93 Average Difference: -0.155 +/- 0.548 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.968 119.968 120.373 -0.405 RESID 2 (E): HA 4.009 4.009 4.387 -0.378 RESID 2 (E): CA 53.190 53.190 55.529 -2.339 RESID 2 (E): CB 27.574 27.574 32.428 -4.854 RESID 2 (E): H 8.212 8.212 8.443 -0.231 RESID 3 (D): N 122.057 122.057 122.527 -0.470 RESID 3 (D): HA 4.509 4.509 4.755 -0.245 RESID 3 (D): CA 50.691 50.691 53.778 -3.087 RESID 3 (D): CB 38.121 38.121 40.932 -2.811 RESID 3 (D): H 8.209 8.209 8.431 -0.222 RESID 4 (W): N 121.397 121.397 123.466 -2.069 RESID 4 (W): HA 4.749 4.749 4.705 0.044 RESID 4 (W): CA 53.792 53.792 56.436 -2.644 RESID 4 (W): CB 27.994 27.994 31.610 -3.616 RESID 4 (W): H 7.614 7.614 8.283 -0.669 RESID 5 (T): N 117.669 117.669 116.810 0.859 RESID 5 (T): HA 4.733 4.733 4.529 0.204 RESID 5 (T): CA 57.170 57.170 61.534 -4.364 RESID 5 (T): CB 68.444 68.444 69.570 -1.126 RESID 5 (T): H 9.387 9.387 8.866 0.521 RESID 6 (E): N 121.359 121.359 119.538 1.821 RESID 6 (E): HA 4.283 4.283 4.181 0.102 RESID 6 (E): CA 53.743 53.743 57.017 -3.274 RESID 6 (E): CB 28.184 28.184 30.205 -2.021 RESID 6 (E): H 8.027 8.027 8.532 -0.505 RESID 7 (L): N 126.701 126.701 123.945 2.756 RESID 7 (L): HA 4.217 4.217 4.304 -0.087 RESID 7 (L): CA 52.720 52.720 54.871 -2.151 RESID 7 (L): CB 40.595 40.595 42.905 -2.310 RESID 7 (L): H 8.626 8.626 8.375 0.251 RESID 8 (N): N 121.528 121.528 123.631 -2.103 RESID 8 (N): HA 4.611 4.611 4.999 -0.388 RESID 8 (N): CA 49.652 49.652 52.283 -2.631 RESID 8 (N): CB 38.102 38.102 41.612 -3.510 RESID 8 (N): H 9.218 9.218 9.332 -0.114 RESID 9 (S): N 109.319 109.319 116.737 -7.418 RESID 9 (S): HA 4.045 4.045 4.435 -0.390 RESID 9 (S): CA 58.381 58.381 59.112 -0.731 RESID 9 (S): CB 60.521 60.521 61.614 -1.093 RESID 9 (S): H 8.268 8.268 8.770 -0.502 RESID 10 (N): N 117.403 117.403 117.384 0.019 RESID 10 (N): HA 4.872 4.872 4.939 -0.067 RESID 10 (N): CA 52.508 52.508 54.216 -1.708 RESID 10 (N): CB 37.905 37.905 40.404 -2.498 RESID 10 (N): H 8.610 8.610 8.189 0.421 RESID 11 (N): N 119.053 119.053 118.438 0.615 RESID 11 (N): HA 4.396 4.396 4.699 -0.303 RESID 11 (N): CA 51.832 51.832 54.489 -2.657 RESID 11 (N): CB 34.355 34.355 38.413 -4.058 RESID 11 (N): H 8.614 8.614 7.759 0.855 RESID 12 (I): N 117.943 117.943 120.051 -2.108 RESID 12 (I): HA 4.185 4.185 4.024 0.161 RESID 12 (I): CA 55.309 55.309 61.425 -6.117 RESID 12 (I): CB 36.651 36.651 38.201 -1.550 RESID 12 (I): H 7.041 7.041 7.162 -0.121 RESID 13 (I): N 118.354 118.354 119.861 -1.507 RESID 13 (I): HA 3.800 3.800 4.140 -0.340 RESID 13 (I): CA 58.469 58.469 61.923 -3.454 RESID 13 (I): CB 34.584 34.584 34.834 -0.250 RESID 13 (I): H 6.635 6.635 8.089 -1.454 RESID 14 (G): N 114.150 114.150 114.907 -0.757 RESID 14 (G): CA 41.496 41.496 45.386 -3.890 RESID 14 (G): H 8.842 8.842 8.022 0.820 RESID 15 (Y): N 119.014 119.014 119.640 -0.626 RESID 15 (Y): HA 4.961 4.961 4.858 0.103 RESID 15 (Y): CA 54.499 54.499 58.873 -4.374 RESID 15 (Y): CB 38.075 38.075 40.379 -2.304 RESID 15 (Y): H 8.264 8.264 8.313 -0.049 RESID 16 (W): N 124.101 124.101 120.785 3.316 RESID 16 (W): HA 5.175 5.175 5.555 -0.380 RESID 16 (W): CA 52.970 52.970 56.690 -3.720 RESID 16 (W): CB 28.341 28.341 34.254 -5.913 RESID 16 (W): H 9.497 9.497 9.202 0.295 RESID 17 (S): N 115.863 115.863 114.799 1.064 RESID 17 (S): HA 6.272 6.272 5.623 0.649 RESID 17 (S): CA 53.039 53.039 56.854 -3.815 RESID 17 (S): CB 63.415 63.415 65.374 -1.959 RESID 17 (S): H 9.182 9.182 9.366 -0.184 RESID 18 (T): N 119.520 119.520 117.306 2.214 RESID 18 (T): CB 67.199 67.199 69.069 -1.870 RESID 18 (T): H 8.996 8.996 8.359 0.637 RESID 19 (G): N 110.006 110.006 109.286 0.720 RESID 19 (G): CA 42.615 42.615 45.294 -2.679 RESID 19 (G): H 8.206 8.206 7.457 0.749 RESID 20 (I): N 111.313 111.313 112.516 -1.203 RESID 20 (I): HA 3.519 3.519 3.937 -0.418 RESID 20 (I): CA 57.765 57.765 60.119 -2.354 RESID 20 (I): CB 37.839 37.839 39.344 -1.505 RESID 20 (I): H 7.953 7.953 8.162 -0.209 RESID 21 (E): N 119.547 119.547 119.230 0.317 RESID 21 (E): HA 4.463 4.463 4.850 -0.387 RESID 21 (E): CA 52.227 52.227 54.507 -2.280 RESID 21 (E): CB 29.468 29.468 31.615 -2.147 RESID 21 (E): H 7.514 7.514 7.405 0.109 RESID 22 (G): N 109.534 109.534 109.110 0.424 RESID 22 (G): CA 43.582 43.582 46.981 -3.399 RESID 22 (G): H 8.457 8.457 8.837 -0.380 RESID 23 (T): N 124.632 124.632 120.757 3.875 RESID 23 (T): HA 5.271 5.271 5.190 0.081 RESID 23 (T): CA 60.060 60.060 61.665 -1.605 RESID 23 (T): CB 65.680 65.680 69.704 -4.024 RESID 23 (T): H 8.881 8.881 8.126 0.755 RESID 24 (H): N 122.881 122.881 122.407 0.474 RESID 24 (H): HA 4.780 4.780 5.202 -0.422 RESID 24 (H): CA 50.970 50.970 53.834 -2.864 RESID 24 (H): CB 27.898 27.898 32.091 -4.193 RESID 24 (H): H 8.919 8.919 8.892 0.027 RESID 25 (K): N 119.738 119.738 118.095 1.643 RESID 25 (K): HA 5.437 5.437 5.112 0.326 RESID 25 (K): CA 52.650 52.650 55.621 -2.971 RESID 25 (K): CB 33.277 33.277 36.233 -2.956 RESID 25 (K): H 8.816 8.816 8.734 0.082 RESID 26 (L): N 126.017 126.017 121.617 4.400 RESID 26 (L): HA 5.825 5.825 5.196 0.629 RESID 26 (L): CA 51.614 51.614 53.004 -1.390 RESID 26 (L): CB 44.544 44.544 44.961 -0.417 RESID 26 (L): H 9.420 9.420 8.672 0.748 RESID 27 (L): N 128.825 128.825 122.396 6.429 RESID 27 (L): HA 5.417 5.417 5.444 -0.027 RESID 27 (L): CA 50.740 50.740 53.652 -2.912 RESID 27 (L): CB 44.569 44.569 46.753 -2.184 RESID 27 (L): H 9.475 9.475 8.451 1.024 RESID 28 (S): N 117.701 117.701 115.162 2.539 RESID 28 (S): HA 5.337 5.337 5.598 -0.261 RESID 28 (S): CA 53.530 53.530 56.563 -3.033 RESID 28 (S): CB 63.368 63.368 66.338 -2.970 RESID 28 (S): H 8.859 8.859 8.855 0.004 RESID 29 (F): N 117.319 117.319 118.861 -1.542 RESID 29 (F): HA 4.679 4.679 4.986 -0.307 RESID 29 (F): CA 54.565 54.565 57.922 -3.357 RESID 29 (F): CB 39.104 39.104 43.139 -4.035 RESID 29 (F): H 8.401 8.401 8.617 -0.216 RESID 30 (D): N 123.741 123.741 124.664 -0.923 RESID 30 (D): HA 5.217 5.217 4.902 0.315 RESID 30 (D): CA 50.408 50.408 53.038 -2.630 RESID 30 (D): CB 41.148 41.148 42.369 -1.221 RESID 30 (D): H 9.573 9.573 8.260 1.313 RESID 31 (E): N 127.123 127.123 120.048 7.075 RESID 31 (E): HA 4.127 4.127 4.159 -0.032 RESID 31 (E): CA 56.324 56.324 59.187 -2.863 RESID 31 (E): CB 27.283 27.283 30.265 -2.982 RESID 31 (E): H 9.718 9.718 8.477 1.241 RESID 32 (D): N 119.011 119.011 116.431 2.580 RESID 32 (D): HA 4.443 4.443 4.756 -0.313 RESID 32 (D): CA 50.919 50.919 53.959 -3.040 RESID 32 (D): CB 37.344 37.344 41.371 -4.027 RESID 32 (D): H 8.911 8.911 8.189 0.722 RESID 33 (G): N 106.215 106.215 108.302 -2.087 RESID 33 (G): CA 43.879 43.879 45.250 -1.371 RESID 33 (G): H 7.781 7.781 7.974 -0.193 RESID 34 (T): N 111.570 111.570 112.667 -1.097 RESID 34 (T): HA 5.474 5.474 4.575 0.899 RESID 34 (T): CA 57.389 57.389 60.594 -3.205 RESID 34 (T): CB 69.991 69.991 71.736 -1.745 RESID 34 (T): H 7.863 7.863 7.745 0.118 RESID 35 (G): N 106.781 106.781 107.481 -0.700 RESID 35 (G): CA 43.233 43.233 43.358 -0.125 RESID 35 (G): H 8.235 8.235 8.531 -0.296 RESID 36 (S): N 113.807 113.807 113.357 0.450 RESID 36 (S): HA 4.659 4.659 5.149 -0.490 RESID 36 (S): CA 54.509 54.509 57.863 -3.354 RESID 36 (S): CB 64.821 64.821 67.287 -2.466 RESID 36 (S): H 8.182 8.182 8.688 -0.506 RESID 37 (F): N 120.041 120.041 121.805 -1.764 RESID 37 (F): HA 5.885 5.885 5.220 0.665 RESID 37 (F): CA 52.308 52.308 55.891 -3.583 RESID 37 (F): CB 41.174 41.174 43.344 -2.170 RESID 37 (F): H 8.829 8.829 8.435 0.394 RESID 38 (G): N 115.263 115.263 110.598 4.665 RESID 38 (G): CA 42.092 42.092 44.175 -2.083 RESID 38 (G): H 8.936 8.936 7.724 1.212 RESID 39 (I): N 119.791 119.791 120.450 -0.659 RESID 39 (I): HA 4.292 4.292 4.546 -0.254 RESID 39 (I): CA 58.280 58.280 59.932 -1.652 RESID 39 (I): CB 36.838 36.838 41.384 -4.546 RESID 39 (I): H 7.724 7.724 7.743 -0.019 RESID 40 (Y): N 125.748 125.748 125.176 0.572 RESID 40 (Y): HA 4.742 4.742 4.989 -0.247 RESID 40 (Y): CA 53.881 53.881 56.430 -2.549 RESID 40 (Y): CB 39.894 39.894 41.059 -1.165 RESID 40 (Y): H 8.782 8.782 9.217 -0.435 RESID 41 (S): N 114.721 114.721 120.371 -5.650 RESID 41 (S): HA 4.689 4.689 4.640 0.049 RESID 41 (S): CA 53.337 53.337 59.270 -5.933 RESID 41 (S): CB 60.205 60.205 62.830 -2.625 RESID 41 (S): H 8.708 8.708 8.788 -0.080 RESID 42 (N): N 124.063 124.063 125.433 -1.370 RESID 42 (N): HA 4.298 4.298 4.371 -0.073 RESID 42 (N): CA 54.083 54.083 57.226 -3.143 RESID 42 (N): CB 34.720 34.720 38.343 -3.623 RESID 42 (N): H 9.239 9.239 9.279 -0.040 RESID 43 (A): N 125.505 125.505 120.061 5.444 RESID 43 (A): HA 4.576 4.576 4.888 -0.312 RESID 43 (A): CA 50.170 50.170 52.627 -2.457 RESID 43 (A): CB 16.678 16.678 20.433 -3.755 RESID 43 (A): H 8.468 8.468 8.089 0.379 RESID 44 (T): N 119.056 119.056 117.416 1.640 RESID 44 (T): HA 4.550 4.550 4.837 -0.287 RESID 44 (T): CA 58.028 58.028 59.869 -1.841 RESID 44 (T): CB 68.176 68.176 70.073 -1.897 RESID 44 (T): H 8.420 8.420 8.093 0.327 RESID 45 (P): HA 3.797 3.797 4.210 -0.413 RESID 45 (P): CA 60.280 60.280 62.526 -2.246 RESID 45 (P): CB 28.488 28.488 31.919 -3.431 RESID 46 (I): N 124.607 124.607 122.386 2.221 RESID 46 (I): HA 4.023 4.023 4.264 -0.241 RESID 46 (I): CA 58.609 58.609 60.914 -2.305 RESID 46 (I): CB 35.652 35.652 38.635 -2.983 RESID 46 (I): H 8.998 8.998 8.593 0.405 RESID 47 (S): N 112.826 112.826 114.889 -2.063 RESID 47 (S): HA 4.474 4.474 4.672 -0.198 RESID 47 (S): CA 54.926 54.926 58.129 -3.203 RESID 47 (S): CB 62.419 62.419 66.315 -3.896 RESID 47 (S): H 7.439 7.439 7.361 0.078 RESID 48 (F): N 123.266 123.266 120.649 2.617 RESID 48 (F): HA 5.194 5.194 4.768 0.426 RESID 48 (F): CA 55.624 55.624 57.869 -2.245 RESID 48 (F): CB 40.000 40.000 41.812 -1.812 RESID 48 (F): H 8.238 8.238 8.449 -0.211 RESID 49 (Q): N 123.564 123.564 123.350 0.214 RESID 49 (Q): HA 4.935 4.935 4.720 0.215 RESID 49 (Q): CA 51.294 51.294 54.210 -2.916 RESID 49 (Q): CB 29.688 29.688 31.979 -2.291 RESID 49 (Q): H 8.607 8.607 8.434 0.173 RESID 50 (M): N 120.626 120.626 118.263 2.363 RESID 50 (M): HA 4.637 4.637 5.017 -0.380 RESID 50 (M): CA 51.562 51.562 54.962 -3.400 RESID 50 (M): CB 33.549 33.549 37.993 -4.444 RESID 50 (M): H 9.071 9.071 8.567 0.504 RESID 51 (F): N 112.996 112.996 116.054 -3.058 RESID 51 (F): HA 4.928 4.928 5.319 -0.391 RESID 51 (F): CA 53.899 53.899 54.021 -0.122 RESID 51 (F): CB 38.018 38.018 40.537 -2.519 RESID 52 (D): N 118.727 118.727 120.182 -1.455 RESID 52 (D): HA 5.640 5.640 4.391 1.249 RESID 52 (D): CA 50.264 50.264 52.163 -1.899 RESID 52 (D): CB 38.971 38.971 43.623 -4.652 RESID 52 (D): H 8.469 8.469 7.870 0.599 RESID 53 (Y): N 115.709 115.709 114.412 1.297 RESID 53 (Y): HA 6.351 6.351 5.329 1.022 RESID 53 (Y): CA 53.296 53.296 56.321 -3.025 RESID 53 (Y): CB 40.764 40.764 42.672 -1.908 RESID 53 (Y): H 8.725 8.725 8.088 0.637 RESID 54 (K): N 118.766 118.766 120.863 -2.097 RESID 54 (K): HA 4.445 4.445 4.790 -0.345 RESID 54 (K): CA 52.187 52.187 54.629 -2.442 RESID 54 (K): CB 34.819 34.819 36.145 -1.326 RESID 54 (K): H 8.972 8.972 8.847 0.125 RESID 55 (I): N 122.406 122.406 125.426 -3.020 RESID 55 (I): HA 4.796 4.796 4.662 0.134 RESID 55 (I): CA 56.172 56.172 59.650 -3.478 RESID 55 (I): CB 33.404 33.404 36.714 -3.310 RESID 55 (I): H 8.832 8.832 8.698 0.134 RESID 56 (E): N 128.507 128.507 127.117 1.390 RESID 56 (E): HA 4.575 4.575 4.462 0.113 RESID 56 (E): CA 52.300 52.300 55.913 -3.613 RESID 56 (E): CB 30.432 30.432 30.732 -0.300 RESID 56 (E): H 8.787 8.787 8.750 0.037 RESID 57 (E): N 125.606 125.606 118.365 7.241 RESID 57 (E): HA 3.809 3.809 4.360 -0.551 RESID 57 (E): CA 54.254 54.254 57.084 -2.830 RESID 57 (E): CB 25.445 25.445 30.342 -4.897 RESID 57 (E): H 9.296 9.296 8.542 0.754 RESID 58 (G): N 103.913 103.913 108.141 -4.228 RESID 58 (G): CA 43.401 43.401 45.870 -2.469 RESID 58 (G): H 8.267 8.267 8.471 -0.204 RESID 59 (R): N 119.125 119.125 117.639 1.486 RESID 59 (R): HA 4.787 4.787 4.679 0.108 RESID 59 (R): CA 51.812 51.812 53.804 -1.992 RESID 59 (R): CB 32.023 32.023 32.931 -0.908 RESID 59 (R): H 7.840 7.840 7.568 0.272 RESID 60 (I): N 118.464 118.464 121.898 -3.434 RESID 60 (I): HA 4.409 4.409 4.148 0.261 RESID 60 (I): CA 58.461 58.461 61.393 -2.932 RESID 60 (I): CB 36.943 36.943 37.744 -0.801 RESID 60 (I): H 8.150 8.150 8.533 -0.383 RESID 61 (Y): N 130.267 130.267 130.649 -0.382 RESID 61 (Y): HA 4.399 4.399 4.413 -0.014 RESID 61 (Y): CA 53.435 53.435 56.182 -2.747 RESID 61 (Y): CB 37.443 37.443 38.441 -0.998 RESID 61 (Y): H 9.304 9.304 9.038 0.266 RESID 62 (I): N 129.152 129.152 127.800 1.352 RESID 62 (I): HA 4.035 4.035 3.950 0.085 RESID 62 (I): CA 55.538 55.538 59.571 -4.033 RESID 62 (I): CB 33.654 33.654 36.978 -3.324 RESID 62 (I): H 8.326 8.326 8.557 -0.231 RESID 63 (Y): N 119.836 119.836 122.082 -2.246 RESID 63 (Y): HA 4.563 4.563 4.361 0.202 RESID 63 (Y): CA 52.035 52.035 55.257 -3.222 RESID 63 (Y): CB 36.267 36.267 40.018 -3.751 RESID 63 (Y): H 8.397 8.397 8.349 0.048 RESID 64 (D): N 117.747 117.747 118.569 -0.822 RESID 64 (D): HA 4.270 4.270 4.575 -0.305 RESID 64 (D): CA 51.384 51.384 53.945 -2.561 RESID 64 (D): CB 35.510 35.510 41.133 -5.623 RESID 64 (D): H 8.570 8.570 7.762 0.808 RESID 65 (V): N 117.619 117.619 120.571 -2.952 RESID 65 (V): HA 4.329 4.329 4.983 -0.654 RESID 65 (V): CA 61.015 61.015 61.179 -0.164 RESID 65 (V): CB 29.350 29.350 34.958 -5.608 RESID 65 (V): H 8.116 8.116 8.125 -0.009 RESID 66 (Y): N 127.317 127.317 126.350 0.967 RESID 66 (Y): HA 4.567 4.567 5.060 -0.493 RESID 66 (Y): CA 53.116 53.116 55.275 -2.159 RESID 66 (Y): CB 39.090 39.090 41.392 -2.302 RESID 66 (Y): H 8.911 8.911 9.121 -0.210 RESID 67 (P): HA 3.778 3.778 4.152 -0.374 RESID 67 (P): CA 60.736 60.736 63.396 -2.660 RESID 67 (P): CB 32.039 32.039 31.549 0.490 RESID 68 (D): N 122.446 122.446 120.523 1.923 RESID 68 (D): HA 4.595 4.595 4.768 -0.173 RESID 68 (D): CA 51.405 51.405 53.253 -1.848 RESID 68 (D): CB 37.732 37.732 41.401 -3.669 RESID 68 (D): H 8.017 8.017 7.843 0.173 RESID 69 (E): N 121.842 121.842 120.459 1.383 RESID 69 (E): HA 4.167 4.167 4.342 -0.175 RESID 69 (E): CA 54.191 54.191 56.180 -1.989 RESID 69 (E): CB 27.200 27.200 30.679 -3.479 RESID 69 (E): H 8.109 8.109 8.478 -0.369 RESID 70 (K): N 121.975 121.975 120.999 0.976 RESID 70 (K): HA 4.532 4.532 4.488 0.044 RESID 70 (K): CA 52.097 52.097 54.763 -2.666 RESID 70 (K): CB 33.247 33.247 33.812 -0.565 RESID 70 (K): H 7.646 7.646 8.433 -0.787 RESID 71 (T): N 120.177 120.177 117.347 2.830 RESID 71 (T): HA 4.386 4.386 4.406 -0.020 RESID 71 (T): CA 58.759 58.759 60.307 -1.548 RESID 71 (T): CB 66.724 66.724 69.395 -2.671 RESID 71 (T): H 8.258 8.258 8.431 -0.173 RESID 72 (P): HA 4.389 4.389 4.232 0.157 RESID 72 (P): CA 61.688 61.688 62.713 -1.025 RESID 72 (P): CB 31.440 31.440 32.149 -0.709 RESID 73 (Y): N 118.747 118.747 119.627 -0.880 RESID 73 (Y): HA 4.857 4.857 4.937 -0.080 RESID 73 (Y): CA 52.643 52.643 55.273 -2.630 RESID 73 (Y): CB 37.470 37.470 39.546 -2.076 RESID 73 (Y): H 7.988 7.988 7.991 -0.003 RESID 74 (Y): N 114.692 114.692 119.247 -4.555 RESID 74 (Y): HA 5.548 5.548 5.526 0.022 RESID 74 (Y): CA 53.855 53.855 58.050 -4.195 RESID 74 (Y): CB 39.316 39.316 40.537 -1.221 RESID 74 (Y): H 8.370 8.370 8.619 -0.249 RESID 75 (L): N 120.717 120.717 123.447 -2.730 RESID 75 (L): HA 4.456 4.456 4.709 -0.253 RESID 75 (L): CA 50.648 50.648 53.590 -2.942 RESID 75 (L): CB 41.979 41.979 45.370 -3.391 RESID 75 (L): H 9.467 9.467 8.837 0.630 RESID 76 (D): N 123.675 123.675 125.625 -1.950 RESID 76 (D): HA 5.041 5.041 4.707 0.334 RESID 76 (D): CA 51.324 51.324 55.239 -3.915 RESID 76 (D): CB 39.376 39.376 41.299 -1.923 RESID 76 (D): H 7.825 7.825 8.746 -0.921 RESID 77 (C): N 118.147 118.147 121.848 -3.701 RESID 77 (C): HA 5.514 5.514 5.247 0.267 RESID 77 (C): CA 53.205 53.205 55.754 -2.549 RESID 77 (C): CB 30.347 30.347 32.006 -1.659 RESID 77 (C): H 8.504 8.504 8.472 0.032 RESID 78 (K): N 119.791 119.791 117.969 1.822 RESID 78 (K): HA 4.398 4.398 4.449 -0.051 RESID 78 (K): CA 52.033 52.033 54.504 -2.471 RESID 78 (K): CB 33.618 33.618 35.542 -1.924 RESID 78 (K): H 8.483 8.483 8.344 0.139 RESID 79 (I): N 122.179 122.179 120.212 1.967 RESID 79 (I): HA 5.410 5.410 5.006 0.404 RESID 79 (I): CA 56.581 56.581 59.788 -3.207 RESID 79 (I): CB 41.302 41.302 42.307 -1.005 RESID 79 (I): H 8.923 8.923 8.390 0.533 RESID 80 (S): N 122.640 122.640 119.552 3.088 RESID 80 (S): HA 4.760 4.760 5.159 -0.399 RESID 80 (S): CB 62.504 62.504 64.017 -1.513 RESID 80 (S): H 9.150 9.150 8.738 0.412 RESID 81 (G): N 111.781 111.781 111.846 -0.065 RESID 81 (G): CA 44.910 44.910 45.977 -1.067 RESID 81 (G): H 8.832 8.832 8.897 -0.065 RESID 82 (T): N 110.902 110.902 113.790 -2.888 RESID 82 (T): HA 4.541 4.541 4.467 0.074 RESID 82 (T): CA 58.833 58.833 61.193 -2.360 RESID 82 (T): H 8.284 8.284 7.818 0.466 RESID 83 (T): N 119.808 119.808 119.056 0.752 RESID 83 (T): HA 5.576 5.576 5.466 0.110 RESID 83 (T): CA 59.711 59.711 63.010 -3.299 RESID 83 (T): CB 68.486 68.486 70.697 -2.211 RESID 83 (T): H 8.178 8.178 7.785 0.393 RESID 84 (L): N 128.946 128.946 127.790 1.156 RESID 84 (L): HA 4.787 4.787 4.638 0.149 RESID 84 (L): CA 50.979 50.979 53.391 -2.412 RESID 84 (L): CB 43.114 43.114 44.025 -0.911 RESID 84 (L): H 9.103 9.103 9.253 -0.150 RESID 85 (K): N 129.439 129.439 127.076 2.363 RESID 85 (K): HA 5.220 5.220 4.799 0.421 RESID 85 (K): CA 52.028 52.028 54.520 -2.492 RESID 85 (K): CB 32.656 32.656 33.437 -0.781 RESID 85 (K): H 9.336 9.336 8.700 0.636 RESID 86 (V): N 127.719 127.719 128.576 -0.857 RESID 86 (V): HA 4.279 4.279 3.752 0.527 RESID 86 (V): CA 59.179 59.179 63.463 -4.284 RESID 86 (V): CB 29.826 29.826 31.552 -1.726 RESID 86 (V): H 9.122 9.122 8.269 0.853 RESID 87 (E): N 126.504 126.504 128.507 -2.003 RESID 87 (E): HA 4.215 4.215 4.186 0.029 RESID 87 (E): CA 55.427 55.427 58.105 -2.678 RESID 87 (E): CB 29.038 29.038 30.291 -1.253 RESID 87 (E): H 8.960 8.960 8.990 -0.030 RESID 88 (T): N 109.146 109.146 112.265 -3.119 RESID 88 (T): HA 4.560 4.560 4.453 0.107 RESID 88 (T): CA 57.802 57.802 61.515 -3.713 RESID 88 (T): CB 69.805 69.805 71.396 -1.591 RESID 88 (T): H 7.079 7.079 7.485 -0.406 RESID 89 (G): N 102.665 102.665 110.083 -7.418 RESID 89 (G): CA 42.083 42.083 44.664 -2.581 RESID 89 (G): H 7.984 7.984 8.207 -0.223 RESID 90 (S): N 118.973 118.973 116.487 2.486 RESID 90 (S): HA 4.103 4.103 4.185 -0.082 RESID 90 (S): CA 58.840 58.840 61.012 -2.172 RESID 90 (S): CB 60.079 60.079 63.139 -3.060 RESID 90 (S): H 8.854 8.854 8.804 0.050 RESID 91 (E): N 120.699 120.699 116.825 3.874 RESID 91 (E): HA 3.676 3.676 4.488 -0.812 RESID 91 (E): CA 54.571 54.571 55.129 -0.558 RESID 91 (E): CB 26.627 26.627 28.972 -2.345 RESID 91 (E): H 10.220 10.220 8.022 2.198 RESID 92 (A): N 121.411 121.411 123.802 -2.391 RESID 92 (A): HA 3.691 3.691 4.194 -0.503 RESID 92 (A): CA 50.916 50.916 53.297 -2.381 RESID 92 (A): CB 16.118 16.118 18.352 -2.234 RESID 92 (A): H 7.014 7.014 7.348 -0.334 RESID 93 (G): N 109.056 109.056 110.938 -1.882 RESID 93 (G): CA 42.601 42.601 45.596 -2.995 RESID 93 (G): H 8.706 8.706 7.857 0.849 RESID 94 (T): N 117.255 117.255 115.771 1.484 RESID 94 (T): HA 4.831 4.831 5.522 -0.691 RESID 94 (T): CA 60.491 60.491 60.113 0.378 RESID 94 (T): CB 66.403 66.403 70.226 -3.823 RESID 94 (T): H 8.637 8.637 7.926 0.711 RESID 95 (Y): N 127.051 127.051 127.895 -0.844 RESID 95 (Y): HA 4.564 4.564 5.440 -0.876 RESID 95 (Y): CA 53.889 53.889 56.423 -2.534 RESID 95 (Y): CB 39.733 39.733 42.840 -3.107 RESID 95 (Y): H 10.060 10.060 9.402 0.658 RESID 96 (K): N 119.487 119.487 122.299 -2.812 RESID 96 (K): HA 5.668 5.668 5.642 0.026 RESID 96 (K): CA 50.781 50.781 54.159 -3.378 RESID 96 (K): CB 31.840 31.840 35.844 -4.004 RESID 96 (K): H 8.960 8.960 9.172 -0.212 RESID 97 (K): N 128.866 128.866 124.489 4.377 RESID 97 (K): HA 3.701 3.701 3.620 0.081 RESID 97 (K): CA 55.022 55.022 57.502 -2.480 RESID 97 (K): CB 30.744 30.744 32.457 -1.713 RESID 97 (K): H 8.729 8.729 8.384 0.345 RESID 98 (Q): N 127.056 127.056 122.267 4.789 RESID 98 (Q): HA 4.244 4.244 4.418 -0.174 RESID 98 (Q): CA 52.689 52.689 55.070 -2.381 RESID 98 (Q): CB 28.065 28.065 30.064 -1.999 RESID 98 (Q): H 8.992 8.992 8.398 0.594 N HA C CA CB H RESID 3 (D): -0.470 -0.245 ----- -3.087 -2.811 -0.222 RESID 4 (W): -2.069 0.044 ----- -2.644 -3.616 -0.669 RESID 5 (T): 0.859 0.204 ----- -4.364 -1.126 0.521 RESID 6 (E): 1.821 0.102 ----- -3.274 -2.021 -0.505 RESID 7 (L): 2.756 -0.087 ----- -2.151 -2.310 0.251 RESID 8 (N): -2.103 -0.388 ----- -2.631 -3.510 -0.114 RESID 9 (S): -7.418 -0.390 ----- -0.731 -1.093 -0.502 RESID 10 (N): 0.019 -0.067 ----- -1.708 -2.498 0.421 RESID 11 (N): 0.615 -0.303 ----- -2.657 -4.058 0.855 RESID 12 (I): -2.108 0.161 ----- -6.117 -1.550 -0.121 RESID 13 (I): -1.507 -0.340 ----- -3.454 -0.250 -1.454 RESID 14 (G): -0.757 ----- ----- -3.890 ----- 0.820 RESID 15 (Y): -0.626 0.103 ----- -4.374 -2.304 -0.049 RESID 16 (W): 3.316 -0.380 ----- -3.720 -5.913 0.295 RESID 17 (S): 1.064 0.649 ----- -3.815 -1.959 -0.184 RESID 18 (T): 2.214 ----- ----- ----- -1.870 0.637 RESID 19 (G): 0.720 ----- ----- -2.679 ----- 0.749 RESID 20 (I): -1.203 -0.418 ----- -2.354 -1.505 -0.209 RESID 21 (E): 0.317 -0.387 ----- -2.280 -2.147 0.109 RESID 22 (G): 0.424 ----- ----- -3.399 ----- -0.380 RESID 23 (T): 3.875 0.081 ----- -1.605 -4.024 0.755 RESID 24 (H): 0.474 -0.422 ----- -2.864 -4.193 0.027 RESID 25 (K): 1.643 0.326 ----- -2.971 -2.956 0.082 RESID 26 (L): 4.400 0.629 ----- -1.390 -0.417 0.748 RESID 27 (L): 6.429 -0.027 ----- -2.912 -2.184 1.024 RESID 28 (S): 2.539 -0.261 ----- -3.033 -2.970 0.004 RESID 29 (F): -1.542 -0.307 ----- -3.357 -4.035 -0.216 RESID 30 (D): -0.923 0.315 ----- -2.630 -1.221 1.313 RESID 31 (E): 7.075 -0.032 ----- -2.863 -2.982 1.241 RESID 32 (D): 2.580 -0.313 ----- -3.040 -4.027 0.722 RESID 33 (G): -2.087 ----- ----- -1.371 ----- -0.193 RESID 34 (T): -1.097 0.899 ----- -3.205 -1.745 0.118 RESID 35 (G): -0.700 ----- ----- -0.125 ----- -0.296 RESID 36 (S): 0.450 -0.490 ----- -3.354 -2.466 -0.506 RESID 37 (F): -1.764 0.665 ----- -3.583 -2.170 0.394 RESID 38 (G): 4.665 ----- ----- -2.083 ----- 1.212 RESID 39 (I): -0.659 -0.254 ----- -1.652 -4.546 -0.019 RESID 40 (Y): 0.572 -0.247 ----- -2.549 -1.165 -0.435 RESID 41 (S): -5.650 0.049 ----- -5.933 -2.625 -0.080 RESID 42 (N): -1.370 -0.073 ----- -3.143 -3.623 -0.040 RESID 43 (A): 5.444 -0.312 ----- -2.457 -3.755 0.379 RESID 44 (T): 1.640 -0.287 ----- -1.841 -1.897 0.327 RESID 45 (P): ----- -0.413 ----- -2.246 -3.431 ----- RESID 46 (I): 2.221 -0.241 ----- -2.305 -2.983 0.405 RESID 47 (S): -2.063 -0.198 ----- -3.203 -3.896 0.078 RESID 48 (F): 2.617 0.426 ----- -2.245 -1.812 -0.211 RESID 49 (Q): 0.214 0.215 ----- -2.916 -2.291 0.173 RESID 50 (M): 2.363 -0.380 ----- -3.400 -4.444 0.504 RESID 51 (F): -3.058 -0.391 ----- -0.122 -2.519 ----- RESID 52 (D): -1.455 1.249 ----- -1.899 -4.652 0.599 RESID 53 (Y): 1.297 1.022 ----- -3.025 -1.908 0.637 RESID 54 (K): -2.097 -0.345 ----- -2.442 -1.326 0.125 RESID 55 (I): -3.020 0.134 ----- -3.478 -3.310 0.134 RESID 56 (E): 1.390 0.113 ----- -3.613 -0.300 0.037 RESID 57 (E): 7.241 -0.551 ----- -2.830 -4.897 0.754 RESID 58 (G): -4.228 ----- ----- -2.469 ----- -0.204 RESID 59 (R): 1.486 0.108 ----- -1.992 -0.908 0.272 RESID 60 (I): -3.434 0.261 ----- -2.932 -0.801 -0.383 RESID 61 (Y): -0.382 -0.014 ----- -2.747 -0.998 0.266 RESID 62 (I): 1.352 0.085 ----- -4.033 -3.324 -0.231 RESID 63 (Y): -2.246 0.202 ----- -3.222 -3.751 0.048 RESID 64 (D): -0.822 -0.305 ----- -2.561 -5.623 0.808 RESID 65 (V): -2.952 -0.654 ----- -0.164 -5.608 -0.009 RESID 66 (Y): 0.967 -0.493 ----- -2.159 -2.302 -0.210 RESID 67 (P): ----- -0.374 ----- -2.660 0.490 ----- RESID 68 (D): 1.923 -0.173 ----- -1.848 -3.669 0.173 RESID 69 (E): 1.383 -0.175 ----- -1.989 -3.479 -0.369 RESID 70 (K): 0.976 0.044 ----- -2.666 -0.565 -0.787 RESID 71 (T): 2.830 -0.020 ----- -1.548 -2.671 -0.173 RESID 72 (P): ----- 0.157 ----- -1.025 -0.709 ----- RESID 73 (Y): -0.880 -0.080 ----- -2.630 -2.076 -0.003 RESID 74 (Y): -4.555 0.022 ----- -4.195 -1.221 -0.249 RESID 75 (L): -2.730 -0.253 ----- -2.942 -3.391 0.630 RESID 76 (D): -1.950 0.334 ----- -3.915 -1.923 -0.921 RESID 77 (C): -3.701 0.267 ----- -2.549 -1.659 0.032 RESID 78 (K): 1.822 -0.051 ----- -2.471 -1.924 0.139 RESID 79 (I): 1.967 0.404 ----- -3.207 -1.005 0.533 RESID 80 (S): 3.088 -0.399 ----- ----- -1.513 0.412 RESID 81 (G): -0.065 ----- ----- -1.067 ----- -0.065 RESID 82 (T): -2.888 0.074 ----- -2.360 ----- 0.466 RESID 83 (T): 0.752 0.110 ----- -3.299 -2.211 0.393 RESID 84 (L): 1.156 0.149 ----- -2.412 -0.911 -0.150 RESID 85 (K): 2.363 0.421 ----- -2.492 -0.781 0.636 RESID 86 (V): -0.857 0.527 ----- -4.284 -1.726 0.853 RESID 87 (E): -2.003 0.029 ----- -2.678 -1.253 -0.030 RESID 88 (T): -3.119 0.107 ----- -3.713 -1.591 -0.406 RESID 89 (G): -7.418 ----- ----- -2.581 ----- -0.223 RESID 90 (S): 2.486 -0.082 ----- -2.172 -3.060 0.050 RESID 91 (E): 3.874 -0.812 ----- -0.558 -2.345 2.198 RESID 92 (A): -2.391 -0.503 ----- -2.381 -2.234 -0.334 RESID 93 (G): -1.882 ----- ----- -2.995 ----- 0.849 RESID 94 (T): 1.484 -0.691 ----- 0.378 -3.823 0.711 RESID 95 (Y): -0.844 -0.876 ----- -2.534 -3.107 0.658 RESID 96 (K): -2.812 0.026 ----- -3.378 -4.004 -0.212 RESID 97 (K): 4.377 0.081 ----- -2.480 -1.713 0.345 RESID 98 (Q): 4.789 -0.174 ----- -2.381 -1.999 0.594 DATA CS_STAT_INFO N RMS: 2.814 ppm Count: 94 Average Difference: -0.149 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 86 Average Difference: 0.050 +/- 0.385 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: 2.861 ppm Count: 95 Average Difference: 2.660 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 2.842 ppm Count: 86 Average Difference: 2.506 +/- 1.348 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 93 Average Difference: -0.171 +/- 0.538 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.968 119.968 120.814 -0.846 RESID 2 (E): HA 4.009 4.009 4.234 -0.225 RESID 2 (E): CA 53.190 53.190 55.790 -2.600 RESID 2 (E): CB 27.574 27.574 29.406 -1.832 RESID 2 (E): H 8.212 8.212 8.521 -0.309 RESID 3 (D): N 122.057 122.057 125.723 -3.666 RESID 3 (D): HA 4.509 4.509 4.584 -0.075 RESID 3 (D): CA 50.691 50.691 54.431 -3.740 RESID 3 (D): CB 38.121 38.121 40.385 -2.264 RESID 3 (D): H 8.209 8.209 8.149 0.060 RESID 4 (W): N 121.397 121.397 124.462 -3.065 RESID 4 (W): HA 4.749 4.749 4.800 -0.051 RESID 4 (W): CA 53.792 53.792 56.519 -2.727 RESID 4 (W): CB 27.994 27.994 30.641 -2.647 RESID 4 (W): H 7.614 7.614 7.877 -0.263 RESID 5 (T): N 117.669 117.669 116.955 0.714 RESID 5 (T): HA 4.733 4.733 4.571 0.162 RESID 5 (T): CA 57.170 57.170 61.336 -4.166 RESID 5 (T): CB 68.444 68.444 69.437 -0.993 RESID 5 (T): H 9.387 9.387 8.656 0.731 RESID 6 (E): N 121.359 121.359 120.703 0.656 RESID 6 (E): HA 4.283 4.283 4.240 0.043 RESID 6 (E): CA 53.743 53.743 56.172 -2.429 RESID 6 (E): CB 28.184 28.184 30.058 -1.874 RESID 6 (E): H 8.027 8.027 8.561 -0.534 RESID 7 (L): N 126.701 126.701 127.721 -1.020 RESID 7 (L): HA 4.217 4.217 4.268 -0.051 RESID 7 (L): CA 52.720 52.720 55.629 -2.909 RESID 7 (L): CB 40.595 40.595 42.661 -2.066 RESID 7 (L): H 8.626 8.626 8.511 0.115 RESID 8 (N): N 121.528 121.528 123.237 -1.709 RESID 8 (N): HA 4.611 4.611 5.063 -0.452 RESID 8 (N): CA 49.652 49.652 52.186 -2.534 RESID 8 (N): CB 38.102 38.102 41.468 -3.366 RESID 8 (N): H 9.218 9.218 8.973 0.245 RESID 9 (S): N 109.319 109.319 113.638 -4.319 RESID 9 (S): HA 4.045 4.045 4.382 -0.337 RESID 9 (S): CA 58.381 58.381 59.782 -1.401 RESID 9 (S): CB 60.521 60.521 62.010 -1.488 RESID 9 (S): H 8.268 8.268 8.860 -0.592 RESID 10 (N): N 117.403 117.403 118.366 -0.963 RESID 10 (N): HA 4.872 4.872 4.849 0.023 RESID 10 (N): CA 52.508 52.508 54.657 -2.150 RESID 10 (N): CB 37.905 37.905 40.314 -2.409 RESID 10 (N): H 8.610 8.610 8.165 0.445 RESID 11 (N): N 119.053 119.053 120.955 -1.902 RESID 11 (N): HA 4.396 4.396 4.629 -0.233 RESID 11 (N): CA 51.832 51.832 55.590 -3.758 RESID 11 (N): CB 34.355 34.355 37.982 -3.627 RESID 11 (N): H 8.614 8.614 8.643 -0.029 RESID 12 (I): N 117.943 117.943 119.668 -1.725 RESID 12 (I): HA 4.185 4.185 4.201 -0.016 RESID 12 (I): CA 55.309 55.309 61.700 -6.391 RESID 12 (I): CB 36.651 36.651 38.729 -2.078 RESID 12 (I): H 7.041 7.041 7.483 -0.442 RESID 13 (I): N 118.354 118.354 120.016 -1.662 RESID 13 (I): HA 3.800 3.800 4.299 -0.499 RESID 13 (I): CA 58.469 58.469 60.891 -2.422 RESID 13 (I): CB 34.584 34.584 35.527 -0.943 RESID 13 (I): H 6.635 6.635 7.527 -0.892 RESID 14 (G): N 114.150 114.150 113.955 0.195 RESID 14 (G): CA 41.496 41.496 44.532 -3.036 RESID 14 (G): H 8.842 8.842 8.675 0.167 RESID 15 (Y): N 119.014 119.014 119.580 -0.566 RESID 15 (Y): HA 4.961 4.961 5.040 -0.079 RESID 15 (Y): CA 54.499 54.499 59.043 -4.544 RESID 15 (Y): CB 38.075 38.075 40.501 -2.426 RESID 15 (Y): H 8.264 8.264 8.430 -0.166 RESID 16 (W): N 124.101 124.101 118.312 5.789 RESID 16 (W): HA 5.175 5.175 5.548 -0.373 RESID 16 (W): CA 52.970 52.970 56.749 -3.779 RESID 16 (W): CB 28.341 28.341 34.421 -6.080 RESID 16 (W): H 9.497 9.497 8.596 0.901 RESID 17 (S): N 115.863 115.863 113.556 2.307 RESID 17 (S): HA 6.272 6.272 5.208 1.064 RESID 17 (S): CA 53.039 53.039 57.222 -4.183 RESID 17 (S): CB 63.415 63.415 66.211 -2.796 RESID 17 (S): H 9.182 9.182 9.245 -0.063 RESID 18 (T): N 119.520 119.520 115.012 4.508 RESID 18 (T): CB 67.199 67.199 68.967 -1.768 RESID 18 (T): H 8.996 8.996 8.816 0.180 RESID 19 (G): N 110.006 110.006 109.321 0.685 RESID 19 (G): CA 42.615 42.615 44.985 -2.370 RESID 19 (G): H 8.206 8.206 7.569 0.637 RESID 20 (I): N 111.313 111.313 111.926 -0.613 RESID 20 (I): HA 3.519 3.519 3.601 -0.082 RESID 20 (I): CA 57.765 57.765 60.275 -2.510 RESID 20 (I): CB 37.839 37.839 38.712 -0.872 RESID 20 (I): H 7.953 7.953 8.196 -0.243 RESID 21 (E): N 119.547 119.547 120.797 -1.250 RESID 21 (E): HA 4.463 4.463 4.636 -0.173 RESID 21 (E): CA 52.227 52.227 54.155 -1.928 RESID 21 (E): CB 29.468 29.468 32.827 -3.359 RESID 21 (E): H 7.514 7.514 7.682 -0.168 RESID 22 (G): N 109.534 109.534 109.480 0.054 RESID 22 (G): CA 43.582 43.582 47.401 -3.819 RESID 22 (G): H 8.457 8.457 8.652 -0.195 RESID 23 (T): N 124.632 124.632 119.532 5.100 RESID 23 (T): HA 5.271 5.271 5.179 0.092 RESID 23 (T): CA 60.060 60.060 61.364 -1.304 RESID 23 (T): CB 65.680 65.680 70.587 -4.907 RESID 23 (T): H 8.881 8.881 8.086 0.795 RESID 24 (H): N 122.881 122.881 124.135 -1.254 RESID 24 (H): HA 4.780 4.780 5.004 -0.224 RESID 24 (H): CA 50.970 50.970 54.145 -3.175 RESID 24 (H): CB 27.898 27.898 32.167 -4.269 RESID 24 (H): H 8.919 8.919 9.336 -0.417 RESID 25 (K): N 119.738 119.738 116.222 3.516 RESID 25 (K): HA 5.437 5.437 5.123 0.314 RESID 25 (K): CA 52.650 52.650 55.670 -3.020 RESID 25 (K): CB 33.277 33.277 36.198 -2.921 RESID 25 (K): H 8.816 8.816 8.808 0.008 RESID 26 (L): N 126.017 126.017 121.967 4.050 RESID 26 (L): HA 5.825 5.825 5.062 0.763 RESID 26 (L): CA 51.614 51.614 54.013 -2.399 RESID 26 (L): CB 44.544 44.544 46.189 -1.645 RESID 26 (L): H 9.420 9.420 8.657 0.763 RESID 27 (L): N 128.825 128.825 124.580 4.245 RESID 27 (L): HA 5.417 5.417 5.310 0.107 RESID 27 (L): CA 50.740 50.740 53.478 -2.738 RESID 27 (L): CB 44.569 44.569 46.362 -1.793 RESID 27 (L): H 9.475 9.475 8.402 1.073 RESID 28 (S): N 117.701 117.701 113.622 4.079 RESID 28 (S): HA 5.337 5.337 4.946 0.391 RESID 28 (S): CA 53.530 53.530 56.139 -2.609 RESID 28 (S): CB 63.368 63.368 65.523 -2.155 RESID 28 (S): H 8.859 8.859 7.659 1.200 RESID 29 (F): N 117.319 117.319 120.684 -3.365 RESID 29 (F): HA 4.679 4.679 4.914 -0.235 RESID 29 (F): CA 54.565 54.565 57.221 -2.656 RESID 29 (F): CB 39.104 39.104 42.998 -3.894 RESID 29 (F): H 8.401 8.401 8.228 0.173 RESID 30 (D): N 123.741 123.741 123.328 0.413 RESID 30 (D): HA 5.217 5.217 4.988 0.229 RESID 30 (D): CA 50.408 50.408 52.843 -2.435 RESID 30 (D): CB 41.148 41.148 43.294 -2.146 RESID 30 (D): H 9.573 9.573 8.742 0.831 RESID 31 (E): N 127.123 127.123 119.308 7.815 RESID 31 (E): HA 4.127 4.127 4.238 -0.111 RESID 31 (E): CA 56.324 56.324 59.071 -2.747 RESID 31 (E): CB 27.283 27.283 30.283 -3.000 RESID 31 (E): H 9.718 9.718 8.583 1.135 RESID 32 (D): N 119.011 119.011 115.725 3.286 RESID 32 (D): HA 4.443 4.443 4.690 -0.247 RESID 32 (D): CA 50.919 50.919 54.040 -3.121 RESID 32 (D): CB 37.344 37.344 40.450 -3.107 RESID 32 (D): H 8.911 8.911 8.139 0.772 RESID 33 (G): N 106.215 106.215 109.073 -2.858 RESID 33 (G): CA 43.879 43.879 44.702 -0.823 RESID 33 (G): H 7.781 7.781 8.334 -0.553 RESID 34 (T): N 111.570 111.570 112.518 -0.948 RESID 34 (T): HA 5.474 5.474 4.448 1.026 RESID 34 (T): CA 57.389 57.389 61.132 -3.743 RESID 34 (T): CB 69.991 69.991 71.036 -1.045 RESID 34 (T): H 7.863 7.863 7.592 0.271 RESID 35 (G): N 106.781 106.781 106.918 -0.137 RESID 35 (G): CA 43.233 43.233 42.608 0.625 RESID 35 (G): H 8.235 8.235 8.335 -0.100 RESID 36 (S): N 113.807 113.807 113.110 0.697 RESID 36 (S): HA 4.659 4.659 5.246 -0.587 RESID 36 (S): CA 54.509 54.509 56.275 -1.766 RESID 36 (S): CB 64.821 64.821 66.763 -1.942 RESID 36 (S): H 8.182 8.182 8.066 0.116 RESID 37 (F): N 120.041 120.041 121.920 -1.879 RESID 37 (F): HA 5.885 5.885 5.262 0.623 RESID 37 (F): CA 52.308 52.308 57.436 -5.128 RESID 37 (F): CB 41.174 41.174 42.617 -1.443 RESID 37 (F): H 8.829 8.829 8.513 0.316 RESID 38 (G): N 115.263 115.263 115.804 -0.541 RESID 38 (G): CA 42.092 42.092 43.404 -1.312 RESID 38 (G): H 8.936 8.936 9.150 -0.214 RESID 39 (I): N 119.791 119.791 125.512 -5.721 RESID 39 (I): HA 4.292 4.292 3.984 0.308 RESID 39 (I): CA 58.280 58.280 61.967 -3.687 RESID 39 (I): CB 36.838 36.838 38.266 -1.428 RESID 39 (I): H 7.724 7.724 7.166 0.558 RESID 40 (Y): N 125.748 125.748 126.755 -1.007 RESID 40 (Y): HA 4.742 4.742 5.012 -0.270 RESID 40 (Y): CA 53.881 53.881 56.580 -2.699 RESID 40 (Y): CB 39.894 39.894 41.662 -1.768 RESID 40 (Y): H 8.782 8.782 8.751 0.031 RESID 41 (S): N 114.721 114.721 117.697 -2.976 RESID 41 (S): HA 4.689 4.689 4.880 -0.191 RESID 41 (S): CA 53.337 53.337 57.552 -4.215 RESID 41 (S): CB 60.205 60.205 64.298 -4.093 RESID 41 (S): H 8.708 8.708 8.589 0.119 RESID 42 (N): N 124.063 124.063 125.757 -1.694 RESID 42 (N): HA 4.298 4.298 4.342 -0.044 RESID 42 (N): CA 54.083 54.083 56.530 -2.447 RESID 42 (N): CB 34.720 34.720 38.212 -3.492 RESID 42 (N): H 9.239 9.239 9.033 0.206 RESID 43 (A): N 125.505 125.505 124.040 1.465 RESID 43 (A): HA 4.576 4.576 4.717 -0.141 RESID 43 (A): CA 50.170 50.170 52.299 -2.129 RESID 43 (A): CB 16.678 16.678 20.326 -3.648 RESID 43 (A): H 8.468 8.468 7.878 0.590 RESID 44 (T): N 119.056 119.056 116.277 2.779 RESID 44 (T): HA 4.550 4.550 4.764 -0.214 RESID 44 (T): CA 58.028 58.028 60.324 -2.296 RESID 44 (T): CB 68.176 68.176 70.960 -2.784 RESID 44 (T): H 8.420 8.420 8.284 0.136 RESID 45 (P): HA 3.797 3.797 4.147 -0.350 RESID 45 (P): CA 60.280 60.280 63.052 -2.772 RESID 45 (P): CB 28.488 28.488 31.992 -3.504 RESID 46 (I): N 124.607 124.607 122.158 2.449 RESID 46 (I): HA 4.023 4.023 4.312 -0.289 RESID 46 (I): CA 58.609 58.609 61.051 -2.442 RESID 46 (I): CB 35.652 35.652 39.279 -3.627 RESID 46 (I): H 8.998 8.998 8.562 0.436 RESID 47 (S): N 112.826 112.826 115.348 -2.522 RESID 47 (S): HA 4.474 4.474 4.710 -0.236 RESID 47 (S): CA 54.926 54.926 57.338 -2.412 RESID 47 (S): CB 62.419 62.419 64.975 -2.556 RESID 47 (S): H 7.439 7.439 7.464 -0.025 RESID 48 (F): N 123.266 123.266 120.765 2.501 RESID 48 (F): HA 5.194 5.194 4.827 0.367 RESID 48 (F): CA 55.624 55.624 57.839 -2.215 RESID 48 (F): CB 40.000 40.000 41.823 -1.823 RESID 48 (F): H 8.238 8.238 8.381 -0.143 RESID 49 (Q): N 123.564 123.564 122.535 1.029 RESID 49 (Q): HA 4.935 4.935 4.525 0.410 RESID 49 (Q): CA 51.294 51.294 54.089 -2.795 RESID 49 (Q): CB 29.688 29.688 32.339 -2.651 RESID 49 (Q): H 8.607 8.607 7.954 0.653 RESID 50 (M): N 120.626 120.626 118.366 2.260 RESID 50 (M): HA 4.637 4.637 5.289 -0.652 RESID 50 (M): CA 51.562 51.562 54.621 -3.059 RESID 50 (M): CB 33.549 33.549 37.251 -3.702 RESID 50 (M): H 9.071 9.071 8.114 0.957 RESID 51 (F): N 112.996 112.996 116.580 -3.584 RESID 51 (F): HA 4.928 4.928 5.172 -0.244 RESID 51 (F): CA 53.899 53.899 56.614 -2.715 RESID 51 (F): CB 38.018 38.018 40.711 -2.693 RESID 52 (D): N 118.727 118.727 121.680 -2.953 RESID 52 (D): HA 5.640 5.640 4.684 0.956 RESID 52 (D): CA 50.264 50.264 55.709 -5.445 RESID 52 (D): CB 38.971 38.971 42.237 -3.266 RESID 52 (D): H 8.469 8.469 8.031 0.438 RESID 53 (Y): N 115.709 115.709 113.484 2.225 RESID 53 (Y): HA 6.351 6.351 5.475 0.876 RESID 53 (Y): CA 53.296 53.296 56.321 -3.025 RESID 53 (Y): CB 40.764 40.764 41.778 -1.014 RESID 53 (Y): H 8.725 8.725 8.125 0.600 RESID 54 (K): N 118.766 118.766 118.925 -0.159 RESID 54 (K): HA 4.445 4.445 4.695 -0.250 RESID 54 (K): CA 52.187 52.187 54.206 -2.019 RESID 54 (K): CB 34.819 34.819 37.017 -2.199 RESID 54 (K): H 8.972 8.972 8.701 0.271 RESID 55 (I): N 122.406 122.406 121.694 0.712 RESID 55 (I): HA 4.796 4.796 4.986 -0.190 RESID 55 (I): CA 56.172 56.172 59.798 -3.626 RESID 55 (I): CB 33.404 33.404 36.792 -3.388 RESID 55 (I): H 8.832 8.832 8.553 0.279 RESID 56 (E): N 128.507 128.507 126.825 1.682 RESID 56 (E): HA 4.575 4.575 4.513 0.062 RESID 56 (E): CA 52.300 52.300 56.574 -4.274 RESID 56 (E): CB 30.432 30.432 31.379 -0.947 RESID 56 (E): H 8.787 8.787 8.973 -0.186 RESID 57 (E): N 125.606 125.606 118.632 6.974 RESID 57 (E): HA 3.809 3.809 4.382 -0.573 RESID 57 (E): CA 54.254 54.254 56.801 -2.547 RESID 57 (E): CB 25.445 25.445 30.151 -4.706 RESID 57 (E): H 9.296 9.296 8.460 0.836 RESID 58 (G): N 103.913 103.913 107.071 -3.158 RESID 58 (G): CA 43.401 43.401 46.037 -2.636 RESID 58 (G): H 8.267 8.267 8.577 -0.310 RESID 59 (R): N 119.125 119.125 117.142 1.983 RESID 59 (R): HA 4.787 4.787 4.687 0.100 RESID 59 (R): CA 51.812 51.812 53.952 -2.140 RESID 59 (R): CB 32.023 32.023 33.681 -1.658 RESID 59 (R): H 7.840 7.840 7.536 0.304 RESID 60 (I): N 118.464 118.464 118.811 -0.347 RESID 60 (I): HA 4.409 4.409 4.428 -0.019 RESID 60 (I): CA 58.461 58.461 61.506 -3.045 RESID 60 (I): CB 36.943 36.943 38.918 -1.975 RESID 60 (I): H 8.150 8.150 8.303 -0.153 RESID 61 (Y): N 130.267 130.267 127.109 3.158 RESID 61 (Y): HA 4.399 4.399 4.696 -0.297 RESID 61 (Y): CA 53.435 53.435 55.469 -2.034 RESID 61 (Y): CB 37.443 37.443 40.667 -3.224 RESID 61 (Y): H 9.304 9.304 8.459 0.845 RESID 62 (I): N 129.152 129.152 127.227 1.925 RESID 62 (I): HA 4.035 4.035 4.334 -0.299 RESID 62 (I): CA 55.538 55.538 58.848 -3.310 RESID 62 (I): CB 33.654 33.654 39.074 -5.420 RESID 62 (I): H 8.326 8.326 8.795 -0.469 RESID 63 (Y): N 119.836 119.836 121.841 -2.005 RESID 63 (Y): HA 4.563 4.563 4.492 0.071 RESID 63 (Y): CA 52.035 52.035 56.700 -4.665 RESID 63 (Y): CB 36.267 36.267 39.489 -3.222 RESID 63 (Y): H 8.397 8.397 8.059 0.338 RESID 64 (D): N 117.747 117.747 120.696 -2.949 RESID 64 (D): HA 4.270 4.270 4.699 -0.429 RESID 64 (D): CA 51.384 51.384 54.262 -2.878 RESID 64 (D): CB 35.510 35.510 42.605 -7.095 RESID 64 (D): H 8.570 8.570 7.429 1.141 RESID 65 (V): N 117.619 117.619 123.283 -5.664 RESID 65 (V): HA 4.329 4.329 4.922 -0.593 RESID 65 (V): CA 61.015 61.015 60.663 0.352 RESID 65 (V): CB 29.350 29.350 35.041 -5.691 RESID 65 (V): H 8.116 8.116 8.157 -0.041 RESID 66 (Y): N 127.317 127.317 125.051 2.266 RESID 66 (Y): HA 4.567 4.567 5.090 -0.523 RESID 66 (Y): CA 53.116 53.116 55.901 -2.785 RESID 66 (Y): CB 39.090 39.090 40.587 -1.498 RESID 66 (Y): H 8.911 8.911 8.502 0.409 RESID 67 (P): HA 3.778 3.778 4.384 -0.606 RESID 67 (P): CA 60.736 60.736 63.652 -2.916 RESID 67 (P): CB 32.039 32.039 31.738 0.301 RESID 68 (D): N 122.446 122.446 120.526 1.920 RESID 68 (D): HA 4.595 4.595 4.768 -0.173 RESID 68 (D): CA 51.405 51.405 53.298 -1.893 RESID 68 (D): CB 37.732 37.732 40.968 -3.236 RESID 68 (D): H 8.017 8.017 7.876 0.141 RESID 69 (E): N 121.842 121.842 121.014 0.828 RESID 69 (E): HA 4.167 4.167 4.299 -0.132 RESID 69 (E): CA 54.191 54.191 56.613 -2.422 RESID 69 (E): CB 27.200 27.200 30.405 -3.205 RESID 69 (E): H 8.109 8.109 8.499 -0.390 RESID 70 (K): N 121.975 121.975 122.064 -0.089 RESID 70 (K): HA 4.532 4.532 4.478 0.054 RESID 70 (K): CA 52.097 52.097 54.557 -2.460 RESID 70 (K): CB 33.247 33.247 33.834 -0.587 RESID 70 (K): H 7.646 7.646 8.353 -0.707 RESID 71 (T): N 120.177 120.177 117.841 2.336 RESID 71 (T): HA 4.386 4.386 4.308 0.078 RESID 71 (T): CA 58.759 58.759 61.145 -2.386 RESID 71 (T): CB 66.724 66.724 69.315 -2.591 RESID 71 (T): H 8.258 8.258 8.393 -0.135 RESID 72 (P): HA 4.389 4.389 4.242 0.147 RESID 72 (P): CA 61.688 61.688 62.952 -1.264 RESID 72 (P): CB 31.440 31.440 32.345 -0.905 RESID 73 (Y): N 118.747 118.747 119.763 -1.016 RESID 73 (Y): HA 4.857 4.857 4.947 -0.090 RESID 73 (Y): CA 52.643 52.643 55.141 -2.498 RESID 73 (Y): CB 37.470 37.470 39.760 -2.290 RESID 73 (Y): H 7.988 7.988 7.937 0.051 RESID 74 (Y): N 114.692 114.692 119.029 -4.337 RESID 74 (Y): HA 5.548 5.548 5.514 0.034 RESID 74 (Y): CA 53.855 53.855 57.580 -3.725 RESID 74 (Y): CB 39.316 39.316 40.822 -1.506 RESID 74 (Y): H 8.370 8.370 8.659 -0.289 RESID 75 (L): N 120.717 120.717 123.784 -3.067 RESID 75 (L): HA 4.456 4.456 4.630 -0.174 RESID 75 (L): CA 50.648 50.648 53.507 -2.859 RESID 75 (L): CB 41.979 41.979 44.191 -2.212 RESID 75 (L): H 9.467 9.467 8.942 0.525 RESID 76 (D): N 123.675 123.675 125.496 -1.821 RESID 76 (D): HA 5.041 5.041 4.532 0.509 RESID 76 (D): CA 51.324 51.324 56.042 -4.718 RESID 76 (D): CB 39.376 39.376 41.142 -1.766 RESID 76 (D): H 7.825 7.825 8.824 -0.999 RESID 77 (C): N 118.147 118.147 118.483 -0.336 RESID 77 (C): HA 5.514 5.514 5.149 0.365 RESID 77 (C): CA 53.205 53.205 55.819 -2.614 RESID 77 (C): CB 30.347 30.347 32.067 -1.720 RESID 77 (C): H 8.504 8.504 8.343 0.161 RESID 78 (K): N 119.791 119.791 117.948 1.843 RESID 78 (K): HA 4.398 4.398 4.491 -0.093 RESID 78 (K): CA 52.033 52.033 54.397 -2.364 RESID 78 (K): CB 33.618 33.618 35.297 -1.679 RESID 78 (K): H 8.483 8.483 8.455 0.028 RESID 79 (I): N 122.179 122.179 118.504 3.675 RESID 79 (I): HA 5.410 5.410 4.919 0.491 RESID 79 (I): CA 56.581 56.581 59.960 -3.379 RESID 79 (I): CB 41.302 41.302 41.770 -0.468 RESID 79 (I): H 8.923 8.923 8.588 0.335 RESID 80 (S): N 122.640 122.640 118.768 3.872 RESID 80 (S): HA 4.760 4.760 5.191 -0.431 RESID 80 (S): CB 62.504 62.504 65.804 -3.300 RESID 80 (S): H 9.150 9.150 8.860 0.290 RESID 81 (G): N 111.781 111.781 109.547 2.234 RESID 81 (G): CA 44.910 44.910 46.448 -1.538 RESID 81 (G): H 8.832 8.832 8.102 0.730 RESID 82 (T): N 110.902 110.902 110.515 0.387 RESID 82 (T): HA 4.541 4.541 4.611 -0.070 RESID 82 (T): CA 58.833 58.833 61.970 -3.137 RESID 82 (T): H 8.284 8.284 8.005 0.279 RESID 83 (T): N 119.808 119.808 119.185 0.623 RESID 83 (T): HA 5.576 5.576 5.248 0.328 RESID 83 (T): CA 59.711 59.711 62.483 -2.772 RESID 83 (T): CB 68.486 68.486 70.380 -1.894 RESID 83 (T): H 8.178 8.178 7.823 0.355 RESID 84 (L): N 128.946 128.946 129.606 -0.660 RESID 84 (L): HA 4.787 4.787 4.419 0.368 RESID 84 (L): CA 50.979 50.979 53.894 -2.914 RESID 84 (L): CB 43.114 43.114 43.508 -0.394 RESID 84 (L): H 9.103 9.103 9.292 -0.189 RESID 85 (K): N 129.439 129.439 127.693 1.746 RESID 85 (K): HA 5.220 5.220 4.749 0.471 RESID 85 (K): CA 52.028 52.028 54.930 -2.902 RESID 85 (K): CB 32.656 32.656 33.752 -1.096 RESID 85 (K): H 9.336 9.336 8.615 0.721 RESID 86 (V): N 127.719 127.719 127.376 0.343 RESID 86 (V): HA 4.279 4.279 3.709 0.570 RESID 86 (V): CA 59.179 59.179 62.966 -3.787 RESID 86 (V): CB 29.826 29.826 31.956 -2.130 RESID 86 (V): H 9.122 9.122 8.219 0.903 RESID 87 (E): N 126.504 126.504 126.428 0.076 RESID 87 (E): HA 4.215 4.215 4.304 -0.089 RESID 87 (E): CA 55.427 55.427 57.523 -2.096 RESID 87 (E): CB 29.038 29.038 30.604 -1.566 RESID 87 (E): H 8.960 8.960 8.837 0.123 RESID 88 (T): N 109.146 109.146 112.849 -3.703 RESID 88 (T): HA 4.560 4.560 4.408 0.152 RESID 88 (T): CA 57.802 57.802 61.494 -3.692 RESID 88 (T): CB 69.805 69.805 71.199 -1.394 RESID 88 (T): H 7.079 7.079 7.421 -0.342 RESID 89 (G): N 102.665 102.665 111.169 -8.504 RESID 89 (G): CA 42.083 42.083 44.493 -2.410 RESID 89 (G): H 7.984 7.984 8.047 -0.063 RESID 90 (S): N 118.973 118.973 115.881 3.092 RESID 90 (S): HA 4.103 4.103 4.158 -0.055 RESID 90 (S): CA 58.840 58.840 60.632 -1.792 RESID 90 (S): CB 60.079 60.079 62.846 -2.768 RESID 90 (S): H 8.854 8.854 8.562 0.292 RESID 91 (E): N 120.699 120.699 117.984 2.715 RESID 91 (E): HA 3.676 3.676 4.504 -0.828 RESID 91 (E): CA 54.571 54.571 55.182 -0.611 RESID 91 (E): CB 26.627 26.627 29.497 -2.870 RESID 91 (E): H 10.220 10.220 8.108 2.112 RESID 92 (A): N 121.411 121.411 122.140 -0.729 RESID 92 (A): HA 3.691 3.691 4.135 -0.444 RESID 92 (A): CA 50.916 50.916 53.001 -2.085 RESID 92 (A): CB 16.118 16.118 18.310 -2.192 RESID 92 (A): H 7.014 7.014 7.495 -0.481 RESID 93 (G): N 109.056 109.056 113.273 -4.217 RESID 93 (G): CA 42.601 42.601 45.619 -3.018 RESID 93 (G): H 8.706 8.706 8.012 0.694 RESID 94 (T): N 117.255 117.255 117.590 -0.335 RESID 94 (T): HA 4.831 4.831 5.500 -0.669 RESID 94 (T): CA 60.491 60.491 61.117 -0.626 RESID 94 (T): CB 66.403 66.403 70.010 -3.607 RESID 94 (T): H 8.637 8.637 8.575 0.062 RESID 95 (Y): N 127.051 127.051 127.455 -0.404 RESID 95 (Y): HA 4.564 4.564 5.669 -1.105 RESID 95 (Y): CA 53.889 53.889 55.043 -1.154 RESID 95 (Y): CB 39.733 39.733 42.854 -3.121 RESID 95 (Y): H 10.060 10.060 9.466 0.594 RESID 96 (K): N 119.487 119.487 121.241 -1.754 RESID 96 (K): HA 5.668 5.668 5.594 0.074 RESID 96 (K): CA 50.781 50.781 53.850 -3.069 RESID 96 (K): CB 31.840 31.840 35.441 -3.601 RESID 96 (K): H 8.960 8.960 9.163 -0.203 RESID 97 (K): N 128.866 128.866 126.063 2.803 RESID 97 (K): HA 3.701 3.701 3.337 0.364 RESID 97 (K): CA 55.022 55.022 57.324 -2.302 RESID 97 (K): CB 30.744 30.744 32.410 -1.666 RESID 97 (K): H 8.729 8.729 8.773 -0.044 RESID 98 (Q): N 127.056 127.056 123.173 3.883 RESID 98 (Q): HA 4.244 4.244 4.448 -0.204 RESID 98 (Q): CA 52.689 52.689 54.018 -1.329 RESID 98 (Q): CB 28.065 28.065 29.085 -1.020 RESID 98 (Q): H 8.992 8.992 8.388 0.604 N HA C CA CB H RESID 3 (D): -3.666 -0.075 ----- -3.740 -2.264 0.060 RESID 4 (W): -3.065 -0.051 ----- -2.727 -2.647 -0.263 RESID 5 (T): 0.714 0.162 ----- -4.166 -0.993 0.731 RESID 6 (E): 0.656 0.043 ----- -2.429 -1.874 -0.534 RESID 7 (L): -1.020 -0.051 ----- -2.909 -2.066 0.115 RESID 8 (N): -1.709 -0.452 ----- -2.534 -3.366 0.245 RESID 9 (S): -4.319 -0.337 ----- -1.401 -1.488 -0.592 RESID 10 (N): -0.963 0.023 ----- -2.150 -2.409 0.445 RESID 11 (N): -1.902 -0.233 ----- -3.758 -3.627 -0.029 RESID 12 (I): -1.725 -0.016 ----- -6.391 -2.078 -0.442 RESID 13 (I): -1.662 -0.499 ----- -2.422 -0.943 -0.892 RESID 14 (G): 0.195 ----- ----- -3.036 ----- 0.167 RESID 15 (Y): -0.566 -0.079 ----- -4.544 -2.426 -0.166 RESID 16 (W): 5.789 -0.373 ----- -3.779 -6.080 0.901 RESID 17 (S): 2.307 1.064 ----- -4.183 -2.796 -0.063 RESID 18 (T): 4.508 ----- ----- ----- -1.768 0.180 RESID 19 (G): 0.685 ----- ----- -2.370 ----- 0.637 RESID 20 (I): -0.613 -0.082 ----- -2.510 -0.872 -0.243 RESID 21 (E): -1.250 -0.173 ----- -1.928 -3.359 -0.168 RESID 22 (G): 0.054 ----- ----- -3.819 ----- -0.195 RESID 23 (T): 5.100 0.092 ----- -1.304 -4.907 0.795 RESID 24 (H): -1.254 -0.224 ----- -3.175 -4.269 -0.417 RESID 25 (K): 3.516 0.314 ----- -3.020 -2.921 0.008 RESID 26 (L): 4.050 0.763 ----- -2.399 -1.645 0.763 RESID 27 (L): 4.245 0.107 ----- -2.738 -1.793 1.073 RESID 28 (S): 4.079 0.391 ----- -2.609 -2.155 1.200 RESID 29 (F): -3.365 -0.235 ----- -2.656 -3.894 0.173 RESID 30 (D): 0.413 0.229 ----- -2.435 -2.146 0.831 RESID 31 (E): 7.815 -0.111 ----- -2.747 -3.000 1.135 RESID 32 (D): 3.286 -0.247 ----- -3.121 -3.107 0.772 RESID 33 (G): -2.858 ----- ----- -0.823 ----- -0.553 RESID 34 (T): -0.948 1.026 ----- -3.743 -1.045 0.271 RESID 35 (G): -0.137 ----- ----- 0.625 ----- -0.100 RESID 36 (S): 0.697 -0.587 ----- -1.766 -1.942 0.116 RESID 37 (F): -1.879 0.623 ----- -5.128 -1.443 0.316 RESID 38 (G): -0.541 ----- ----- -1.312 ----- -0.214 RESID 39 (I): -5.721 0.308 ----- -3.687 -1.428 0.558 RESID 40 (Y): -1.007 -0.270 ----- -2.699 -1.768 0.031 RESID 41 (S): -2.976 -0.191 ----- -4.215 -4.093 0.119 RESID 42 (N): -1.694 -0.044 ----- -2.447 -3.492 0.206 RESID 43 (A): 1.465 -0.141 ----- -2.129 -3.648 0.590 RESID 44 (T): 2.779 -0.214 ----- -2.296 -2.784 0.136 RESID 45 (P): ----- -0.350 ----- -2.772 -3.504 ----- RESID 46 (I): 2.449 -0.289 ----- -2.442 -3.627 0.436 RESID 47 (S): -2.522 -0.236 ----- -2.412 -2.556 -0.025 RESID 48 (F): 2.501 0.367 ----- -2.215 -1.823 -0.143 RESID 49 (Q): 1.029 0.410 ----- -2.795 -2.651 0.653 RESID 50 (M): 2.260 -0.652 ----- -3.059 -3.702 0.957 RESID 51 (F): -3.584 -0.244 ----- -2.715 -2.693 ----- RESID 52 (D): -2.953 0.956 ----- -5.445 -3.266 0.438 RESID 53 (Y): 2.225 0.876 ----- -3.025 -1.014 0.600 RESID 54 (K): -0.159 -0.250 ----- -2.019 -2.199 0.271 RESID 55 (I): 0.712 -0.190 ----- -3.626 -3.388 0.279 RESID 56 (E): 1.682 0.062 ----- -4.274 -0.947 -0.186 RESID 57 (E): 6.974 -0.573 ----- -2.547 -4.706 0.836 RESID 58 (G): -3.158 ----- ----- -2.636 ----- -0.310 RESID 59 (R): 1.983 0.100 ----- -2.140 -1.658 0.304 RESID 60 (I): -0.347 -0.019 ----- -3.045 -1.975 -0.153 RESID 61 (Y): 3.158 -0.297 ----- -2.034 -3.224 0.845 RESID 62 (I): 1.925 -0.299 ----- -3.310 -5.420 -0.469 RESID 63 (Y): -2.005 0.071 ----- -4.665 -3.222 0.338 RESID 64 (D): -2.949 -0.429 ----- -2.878 -7.095 1.141 RESID 65 (V): -5.664 -0.593 ----- 0.352 -5.691 -0.041 RESID 66 (Y): 2.266 -0.523 ----- -2.785 -1.498 0.409 RESID 67 (P): ----- -0.606 ----- -2.916 0.301 ----- RESID 68 (D): 1.920 -0.173 ----- -1.893 -3.236 0.141 RESID 69 (E): 0.828 -0.132 ----- -2.422 -3.205 -0.390 RESID 70 (K): -0.089 0.054 ----- -2.460 -0.587 -0.707 RESID 71 (T): 2.336 0.078 ----- -2.386 -2.591 -0.135 RESID 72 (P): ----- 0.147 ----- -1.264 -0.905 ----- RESID 73 (Y): -1.016 -0.090 ----- -2.498 -2.290 0.051 RESID 74 (Y): -4.337 0.034 ----- -3.725 -1.506 -0.289 RESID 75 (L): -3.067 -0.174 ----- -2.859 -2.212 0.525 RESID 76 (D): -1.821 0.509 ----- -4.718 -1.766 -0.999 RESID 77 (C): -0.336 0.365 ----- -2.614 -1.720 0.161 RESID 78 (K): 1.843 -0.093 ----- -2.364 -1.679 0.028 RESID 79 (I): 3.675 0.491 ----- -3.379 -0.468 0.335 RESID 80 (S): 3.872 -0.431 ----- ----- -3.300 0.290 RESID 81 (G): 2.234 ----- ----- -1.538 ----- 0.730 RESID 82 (T): 0.387 -0.070 ----- -3.137 ----- 0.279 RESID 83 (T): 0.623 0.328 ----- -2.772 -1.894 0.355 RESID 84 (L): -0.660 0.368 ----- -2.914 -0.394 -0.189 RESID 85 (K): 1.746 0.471 ----- -2.902 -1.096 0.721 RESID 86 (V): 0.343 0.570 ----- -3.787 -2.130 0.903 RESID 87 (E): 0.076 -0.089 ----- -2.096 -1.566 0.123 RESID 88 (T): -3.703 0.152 ----- -3.692 -1.394 -0.342 RESID 89 (G): -8.504 ----- ----- -2.410 ----- -0.063 RESID 90 (S): 3.092 -0.055 ----- -1.792 -2.768 0.292 RESID 91 (E): 2.715 -0.828 ----- -0.611 -2.870 2.112 RESID 92 (A): -0.729 -0.444 ----- -2.085 -2.192 -0.481 RESID 93 (G): -4.217 ----- ----- -3.018 ----- 0.694 RESID 94 (T): -0.335 -0.669 ----- -0.626 -3.607 0.062 RESID 95 (Y): -0.404 -1.105 ----- -1.154 -3.121 0.594 RESID 96 (K): -1.754 0.074 ----- -3.069 -3.601 -0.203 RESID 97 (K): 2.803 0.364 ----- -2.302 -1.666 -0.044 RESID 98 (Q): 3.883 -0.204 ----- -1.329 -1.020 0.604 DATA CS_STAT_INFO N RMS: 2.870 ppm Count: 94 Average Difference: -0.148 +/- 2.882 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 86 Average Difference: 0.035 +/- 0.407 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: 2.932 ppm Count: 95 Average Difference: 2.720 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 2.814 ppm Count: 86 Average Difference: 2.497 +/- 1.306 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 93 Average Difference: -0.201 +/- 0.515 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.968 119.968 118.665 1.303 RESID 2 (E): HA 4.009 4.009 4.497 -0.488 RESID 2 (E): CA 53.190 53.190 55.982 -2.792 RESID 2 (E): CB 27.574 27.574 30.637 -3.063 RESID 2 (E): H 8.212 8.212 8.371 -0.159 RESID 3 (D): N 122.057 122.057 122.643 -0.586 RESID 3 (D): HA 4.509 4.509 4.732 -0.223 RESID 3 (D): CA 50.691 50.691 53.587 -2.896 RESID 3 (D): CB 38.121 38.121 39.593 -1.472 RESID 3 (D): H 8.209 8.209 8.571 -0.362 RESID 4 (W): N 121.397 121.397 122.578 -1.181 RESID 4 (W): HA 4.749 4.749 4.633 0.116 RESID 4 (W): CA 53.792 53.792 57.469 -3.677 RESID 4 (W): CB 27.994 27.994 30.130 -2.136 RESID 4 (W): H 7.614 7.614 8.005 -0.391 RESID 5 (T): N 117.669 117.669 115.973 1.696 RESID 5 (T): HA 4.733 4.733 4.490 0.243 RESID 5 (T): CA 57.170 57.170 61.498 -4.328 RESID 5 (T): CB 68.444 68.444 69.403 -0.959 RESID 5 (T): H 9.387 9.387 8.661 0.726 RESID 6 (E): N 121.359 121.359 120.185 1.174 RESID 6 (E): HA 4.283 4.283 4.122 0.161 RESID 6 (E): CA 53.743 53.743 57.504 -3.761 RESID 6 (E): CB 28.184 28.184 30.041 -1.857 RESID 6 (E): H 8.027 8.027 8.621 -0.594 RESID 7 (L): N 126.701 126.701 127.198 -0.497 RESID 7 (L): HA 4.217 4.217 4.315 -0.098 RESID 7 (L): CA 52.720 52.720 55.618 -2.898 RESID 7 (L): CB 40.595 40.595 42.362 -1.767 RESID 7 (L): H 8.626 8.626 8.547 0.079 RESID 8 (N): N 121.528 121.528 122.336 -0.808 RESID 8 (N): HA 4.611 4.611 4.949 -0.338 RESID 8 (N): CA 49.652 49.652 52.340 -2.688 RESID 8 (N): CB 38.102 38.102 41.222 -3.120 RESID 8 (N): H 9.218 9.218 8.508 0.710 RESID 9 (S): N 109.319 109.319 117.234 -7.915 RESID 9 (S): HA 4.045 4.045 4.263 -0.218 RESID 9 (S): CA 58.381 58.381 61.741 -3.360 RESID 9 (S): CB 60.521 60.521 63.632 -3.111 RESID 9 (S): H 8.268 8.268 8.801 -0.533 RESID 10 (N): N 117.403 117.403 117.446 -0.043 RESID 10 (N): HA 4.872 4.872 4.687 0.185 RESID 10 (N): CA 52.508 52.508 55.377 -2.869 RESID 10 (N): CB 37.905 37.905 38.313 -0.408 RESID 10 (N): H 8.610 8.610 8.541 0.069 RESID 11 (N): N 119.053 119.053 119.174 -0.121 RESID 11 (N): HA 4.396 4.396 4.694 -0.298 RESID 11 (N): CA 51.832 51.832 55.461 -3.629 RESID 11 (N): CB 34.355 34.355 38.713 -4.358 RESID 11 (N): H 8.614 8.614 7.832 0.782 RESID 12 (I): N 117.943 117.943 117.447 0.496 RESID 12 (I): HA 4.185 4.185 4.275 -0.090 RESID 12 (I): CA 55.309 55.309 60.415 -5.106 RESID 12 (I): CB 36.651 36.651 38.405 -1.754 RESID 12 (I): H 7.041 7.041 7.420 -0.379 RESID 13 (I): N 118.354 118.354 119.999 -1.645 RESID 13 (I): HA 3.800 3.800 4.156 -0.356 RESID 13 (I): CA 58.469 58.469 61.910 -3.441 RESID 13 (I): CB 34.584 34.584 36.316 -1.732 RESID 13 (I): H 6.635 6.635 7.442 -0.807 RESID 14 (G): N 114.150 114.150 113.423 0.727 RESID 14 (G): CA 41.496 41.496 44.712 -3.216 RESID 14 (G): H 8.842 8.842 8.598 0.244 RESID 15 (Y): N 119.014 119.014 119.174 -0.160 RESID 15 (Y): HA 4.961 4.961 5.280 -0.319 RESID 15 (Y): CA 54.499 54.499 57.127 -2.627 RESID 15 (Y): CB 38.075 38.075 42.245 -4.170 RESID 15 (Y): H 8.264 8.264 7.922 0.342 RESID 16 (W): N 124.101 124.101 121.271 2.830 RESID 16 (W): HA 5.175 5.175 5.383 -0.208 RESID 16 (W): CA 52.970 52.970 56.850 -3.880 RESID 16 (W): CB 28.341 28.341 32.883 -4.542 RESID 16 (W): H 9.497 9.497 9.165 0.332 RESID 17 (S): N 115.863 115.863 117.035 -1.172 RESID 17 (S): HA 6.272 6.272 5.973 0.299 RESID 17 (S): CA 53.039 53.039 55.746 -2.707 RESID 17 (S): CB 63.415 63.415 65.817 -2.402 RESID 17 (S): H 9.182 9.182 9.258 -0.076 RESID 18 (T): N 119.520 119.520 117.684 1.836 RESID 18 (T): CB 67.199 67.199 69.578 -2.379 RESID 18 (T): H 8.996 8.996 8.798 0.198 RESID 19 (G): N 110.006 110.006 108.533 1.473 RESID 19 (G): CA 42.615 42.615 45.034 -2.419 RESID 19 (G): H 8.206 8.206 7.308 0.898 RESID 20 (I): N 111.313 111.313 112.910 -1.597 RESID 20 (I): HA 3.519 3.519 3.965 -0.446 RESID 20 (I): CA 57.765 57.765 60.247 -2.482 RESID 20 (I): CB 37.839 37.839 38.432 -0.593 RESID 20 (I): H 7.953 7.953 8.135 -0.182 RESID 21 (E): N 119.547 119.547 120.811 -1.264 RESID 21 (E): HA 4.463 4.463 4.654 -0.191 RESID 21 (E): CA 52.227 52.227 54.277 -2.050 RESID 21 (E): CB 29.468 29.468 33.048 -3.580 RESID 21 (E): H 7.514 7.514 7.622 -0.108 RESID 22 (G): N 109.534 109.534 109.184 0.350 RESID 22 (G): CA 43.582 43.582 47.049 -3.467 RESID 22 (G): H 8.457 8.457 8.644 -0.187 RESID 23 (T): N 124.632 124.632 120.181 4.451 RESID 23 (T): HA 5.271 5.271 4.950 0.321 RESID 23 (T): CA 60.060 60.060 61.604 -1.544 RESID 23 (T): CB 65.680 65.680 69.706 -4.026 RESID 23 (T): H 8.881 8.881 8.244 0.637 RESID 24 (H): N 122.881 122.881 122.899 -0.018 RESID 24 (H): HA 4.780 4.780 5.121 -0.341 RESID 24 (H): CA 50.970 50.970 53.859 -2.889 RESID 24 (H): CB 27.898 27.898 32.738 -4.840 RESID 24 (H): H 8.919 8.919 8.844 0.075 RESID 25 (K): N 119.738 119.738 119.662 0.076 RESID 25 (K): HA 5.437 5.437 5.241 0.196 RESID 25 (K): CA 52.650 52.650 55.740 -3.090 RESID 25 (K): CB 33.277 33.277 36.255 -2.978 RESID 25 (K): H 8.816 8.816 8.881 -0.065 RESID 26 (L): N 126.017 126.017 123.820 2.197 RESID 26 (L): HA 5.825 5.825 5.541 0.284 RESID 26 (L): CA 51.614 51.614 53.104 -1.490 RESID 26 (L): CB 44.544 44.544 45.487 -0.943 RESID 26 (L): H 9.420 9.420 9.124 0.296 RESID 27 (L): N 128.825 128.825 126.449 2.376 RESID 27 (L): HA 5.417 5.417 5.298 0.119 RESID 27 (L): CA 50.740 50.740 53.254 -2.514 RESID 27 (L): CB 44.569 44.569 45.973 -1.404 RESID 27 (L): H 9.475 9.475 8.845 0.630 RESID 28 (S): N 117.701 117.701 113.247 4.454 RESID 28 (S): HA 5.337 5.337 5.364 -0.027 RESID 28 (S): CA 53.530 53.530 56.616 -3.086 RESID 28 (S): CB 63.368 63.368 65.874 -2.506 RESID 28 (S): H 8.859 8.859 8.143 0.716 RESID 29 (F): N 117.319 117.319 117.956 -0.637 RESID 29 (F): HA 4.679 4.679 4.832 -0.153 RESID 29 (F): CA 54.565 54.565 57.650 -3.085 RESID 29 (F): CB 39.104 39.104 43.201 -4.097 RESID 29 (F): H 8.401 8.401 8.531 -0.130 RESID 30 (D): N 123.741 123.741 123.754 -0.013 RESID 30 (D): HA 5.217 5.217 4.964 0.253 RESID 30 (D): CA 50.408 50.408 53.662 -3.254 RESID 30 (D): CB 41.148 41.148 43.368 -2.220 RESID 30 (D): H 9.573 9.573 8.623 0.950 RESID 31 (E): N 127.123 127.123 120.712 6.411 RESID 31 (E): HA 4.127 4.127 4.337 -0.210 RESID 31 (E): CA 56.324 56.324 58.548 -2.224 RESID 31 (E): CB 27.283 27.283 29.955 -2.672 RESID 31 (E): H 9.718 9.718 8.682 1.036 RESID 32 (D): N 119.011 119.011 116.754 2.257 RESID 32 (D): HA 4.443 4.443 4.772 -0.329 RESID 32 (D): CA 50.919 50.919 54.008 -3.089 RESID 32 (D): CB 37.344 37.344 41.966 -4.622 RESID 32 (D): H 8.911 8.911 8.327 0.584 RESID 33 (G): N 106.215 106.215 108.459 -2.244 RESID 33 (G): CA 43.879 43.879 44.742 -0.863 RESID 33 (G): H 7.781 7.781 8.125 -0.344 RESID 34 (T): N 111.570 111.570 112.005 -0.435 RESID 34 (T): HA 5.474 5.474 4.455 1.019 RESID 34 (T): CA 57.389 57.389 60.349 -2.960 RESID 34 (T): CB 69.991 69.991 71.416 -1.425 RESID 34 (T): H 7.863 7.863 7.681 0.182 RESID 35 (G): N 106.781 106.781 107.366 -0.585 RESID 35 (G): CA 43.233 43.233 43.054 0.179 RESID 35 (G): H 8.235 8.235 8.283 -0.048 RESID 36 (S): N 113.807 113.807 113.803 0.004 RESID 36 (S): HA 4.659 4.659 5.068 -0.409 RESID 36 (S): CA 54.509 54.509 56.402 -1.893 RESID 36 (S): CB 64.821 64.821 65.776 -0.955 RESID 36 (S): H 8.182 8.182 8.222 -0.040 RESID 37 (F): N 120.041 120.041 125.398 -5.357 RESID 37 (F): HA 5.885 5.885 5.361 0.524 RESID 37 (F): CA 52.308 52.308 56.174 -3.866 RESID 37 (F): CB 41.174 41.174 42.592 -1.417 RESID 37 (F): H 8.829 8.829 7.973 0.856 RESID 38 (G): N 115.263 115.263 114.197 1.066 RESID 38 (G): CA 42.092 42.092 42.993 -0.901 RESID 38 (G): H 8.936 8.936 9.146 -0.210 RESID 39 (I): N 119.791 119.791 121.650 -1.859 RESID 39 (I): HA 4.292 4.292 4.427 -0.135 RESID 39 (I): CA 58.280 58.280 60.472 -2.192 RESID 39 (I): CB 36.838 36.838 40.503 -3.665 RESID 39 (I): H 7.724 7.724 7.875 -0.151 RESID 40 (Y): N 125.748 125.748 126.134 -0.386 RESID 40 (Y): HA 4.742 4.742 5.130 -0.388 RESID 40 (Y): CA 53.881 53.881 56.270 -2.389 RESID 40 (Y): CB 39.894 39.894 41.554 -1.660 RESID 40 (Y): H 8.782 8.782 9.292 -0.510 RESID 41 (S): N 114.721 114.721 119.174 -4.453 RESID 41 (S): HA 4.689 4.689 4.936 -0.247 RESID 41 (S): CA 53.337 53.337 58.286 -4.949 RESID 41 (S): CB 60.205 60.205 63.803 -3.598 RESID 41 (S): H 8.708 8.708 8.649 0.059 RESID 42 (N): N 124.063 124.063 126.653 -2.590 RESID 42 (N): HA 4.298 4.298 4.309 -0.011 RESID 42 (N): CA 54.083 54.083 57.052 -2.969 RESID 42 (N): CB 34.720 34.720 38.206 -3.486 RESID 42 (N): H 9.239 9.239 9.345 -0.106 RESID 43 (A): N 125.505 125.505 121.889 3.616 RESID 43 (A): HA 4.576 4.576 4.804 -0.228 RESID 43 (A): CA 50.170 50.170 52.357 -2.187 RESID 43 (A): CB 16.678 16.678 20.304 -3.626 RESID 43 (A): H 8.468 8.468 8.019 0.449 RESID 44 (T): N 119.056 119.056 117.119 1.937 RESID 44 (T): HA 4.550 4.550 4.783 -0.233 RESID 44 (T): CA 58.028 58.028 59.221 -1.193 RESID 44 (T): CB 68.176 68.176 70.458 -2.282 RESID 44 (T): H 8.420 8.420 8.044 0.376 RESID 45 (P): HA 3.797 3.797 4.047 -0.250 RESID 45 (P): CA 60.280 60.280 63.091 -2.811 RESID 45 (P): CB 28.488 28.488 32.053 -3.565 RESID 46 (I): N 124.607 124.607 120.908 3.699 RESID 46 (I): HA 4.023 4.023 4.329 -0.306 RESID 46 (I): CA 58.609 58.609 61.014 -2.405 RESID 46 (I): CB 35.652 35.652 38.914 -3.262 RESID 46 (I): H 8.998 8.998 8.718 0.280 RESID 47 (S): N 112.826 112.826 115.833 -3.007 RESID 47 (S): HA 4.474 4.474 4.659 -0.185 RESID 47 (S): CA 54.926 54.926 58.035 -3.109 RESID 47 (S): CB 62.419 62.419 65.159 -2.740 RESID 47 (S): H 7.439 7.439 7.390 0.049 RESID 48 (F): N 123.266 123.266 122.570 0.696 RESID 48 (F): HA 5.194 5.194 4.741 0.453 RESID 48 (F): CA 55.624 55.624 58.067 -2.443 RESID 48 (F): CB 40.000 40.000 41.846 -1.846 RESID 48 (F): H 8.238 8.238 8.521 -0.283 RESID 49 (Q): N 123.564 123.564 124.761 -1.197 RESID 49 (Q): HA 4.935 4.935 4.715 0.220 RESID 49 (Q): CA 51.294 51.294 54.322 -3.028 RESID 49 (Q): CB 29.688 29.688 32.610 -2.922 RESID 49 (Q): H 8.607 8.607 8.051 0.556 RESID 50 (M): N 120.626 120.626 119.273 1.353 RESID 50 (M): HA 4.637 4.637 5.193 -0.556 RESID 50 (M): CA 51.562 51.562 54.676 -3.115 RESID 50 (M): CB 33.549 33.549 37.075 -3.526 RESID 50 (M): H 9.071 9.071 8.293 0.778 RESID 51 (F): N 112.996 112.996 117.259 -4.263 RESID 51 (F): HA 4.928 4.928 5.369 -0.441 RESID 51 (F): CA 53.899 53.899 55.858 -1.959 RESID 51 (F): CB 38.018 38.018 41.528 -3.510 RESID 52 (D): N 118.727 118.727 120.531 -1.804 RESID 52 (D): HA 5.640 5.640 4.618 1.022 RESID 52 (D): CA 50.264 50.264 52.361 -2.097 RESID 52 (D): CB 38.971 38.971 42.034 -3.063 RESID 52 (D): H 8.469 8.469 8.714 -0.245 RESID 53 (Y): N 115.709 115.709 116.773 -1.064 RESID 53 (Y): HA 6.351 6.351 5.279 1.072 RESID 53 (Y): CA 53.296 53.296 57.540 -4.244 RESID 53 (Y): CB 40.764 40.764 41.281 -0.517 RESID 53 (Y): H 8.725 8.725 8.192 0.533 RESID 54 (K): N 118.766 118.766 123.747 -4.981 RESID 54 (K): HA 4.445 4.445 4.303 0.142 RESID 54 (K): CA 52.187 52.187 53.984 -1.797 RESID 54 (K): CB 34.819 34.819 37.259 -2.440 RESID 54 (K): H 8.972 8.972 8.603 0.369 RESID 55 (I): N 122.406 122.406 121.621 0.785 RESID 55 (I): HA 4.796 4.796 4.823 -0.027 RESID 55 (I): CA 56.172 56.172 59.425 -3.253 RESID 55 (I): CB 33.404 33.404 37.069 -3.665 RESID 55 (I): H 8.832 8.832 8.433 0.399 RESID 56 (E): N 128.507 128.507 127.149 1.358 RESID 56 (E): HA 4.575 4.575 4.372 0.203 RESID 56 (E): CA 52.300 52.300 56.404 -4.104 RESID 56 (E): CB 30.432 30.432 30.950 -0.518 RESID 56 (E): H 8.787 8.787 9.038 -0.251 RESID 57 (E): N 125.606 125.606 118.052 7.554 RESID 57 (E): HA 3.809 3.809 4.327 -0.518 RESID 57 (E): CA 54.254 54.254 56.580 -2.325 RESID 57 (E): CB 25.445 25.445 30.095 -4.650 RESID 57 (E): H 9.296 9.296 8.427 0.869 RESID 58 (G): N 103.913 103.913 107.544 -3.631 RESID 58 (G): CA 43.401 43.401 46.134 -2.733 RESID 58 (G): H 8.267 8.267 8.244 0.023 RESID 59 (R): N 119.125 119.125 116.780 2.345 RESID 59 (R): HA 4.787 4.787 4.692 0.095 RESID 59 (R): CA 51.812 51.812 54.353 -2.541 RESID 59 (R): CB 32.023 32.023 34.018 -1.995 RESID 59 (R): H 7.840 7.840 7.577 0.263 RESID 60 (I): N 118.464 118.464 121.576 -3.112 RESID 60 (I): HA 4.409 4.409 4.444 -0.035 RESID 60 (I): CA 58.461 58.461 61.546 -3.085 RESID 60 (I): CB 36.943 36.943 38.166 -1.223 RESID 60 (I): H 8.150 8.150 8.372 -0.222 RESID 61 (Y): N 130.267 130.267 131.080 -0.813 RESID 61 (Y): HA 4.399 4.399 5.020 -0.621 RESID 61 (Y): CA 53.435 53.435 56.650 -3.215 RESID 61 (Y): CB 37.443 37.443 39.435 -1.992 RESID 61 (Y): H 9.304 9.304 9.239 0.065 RESID 62 (I): N 129.152 129.152 127.243 1.909 RESID 62 (I): HA 4.035 4.035 4.184 -0.149 RESID 62 (I): CA 55.538 55.538 58.550 -3.012 RESID 62 (I): CB 33.654 33.654 37.723 -4.069 RESID 62 (I): H 8.326 8.326 8.331 -0.005 RESID 63 (Y): N 119.836 119.836 118.871 0.965 RESID 63 (Y): HA 4.563 4.563 4.508 0.055 RESID 63 (Y): CA 52.035 52.035 56.523 -4.488 RESID 63 (Y): CB 36.267 36.267 40.634 -4.367 RESID 63 (Y): H 8.397 8.397 9.209 -0.811 RESID 64 (D): N 117.747 117.747 120.279 -2.532 RESID 64 (D): HA 4.270 4.270 4.709 -0.439 RESID 64 (D): CA 51.384 51.384 54.167 -2.783 RESID 64 (D): CB 35.510 35.510 43.507 -7.997 RESID 64 (D): H 8.570 8.570 7.773 0.797 RESID 65 (V): N 117.619 117.619 124.167 -6.548 RESID 65 (V): HA 4.329 4.329 5.144 -0.815 RESID 65 (V): CA 61.015 61.015 59.640 1.375 RESID 65 (V): CB 29.350 29.350 35.782 -6.432 RESID 65 (V): H 8.116 8.116 8.235 -0.119 RESID 66 (Y): N 127.317 127.317 125.538 1.779 RESID 66 (Y): HA 4.567 4.567 5.145 -0.578 RESID 66 (Y): CA 53.116 53.116 56.356 -3.240 RESID 66 (Y): CB 39.090 39.090 40.754 -1.664 RESID 66 (Y): H 8.911 8.911 8.878 0.033 RESID 67 (P): HA 3.778 3.778 4.070 -0.292 RESID 67 (P): CA 60.736 60.736 63.365 -2.629 RESID 67 (P): CB 32.039 32.039 31.921 0.119 RESID 68 (D): N 122.446 122.446 120.584 1.862 RESID 68 (D): HA 4.595 4.595 4.729 -0.134 RESID 68 (D): CA 51.405 51.405 53.262 -1.857 RESID 68 (D): CB 37.732 37.732 42.490 -4.758 RESID 68 (D): H 8.017 8.017 7.882 0.135 RESID 69 (E): N 121.842 121.842 120.724 1.118 RESID 69 (E): HA 4.167 4.167 4.368 -0.201 RESID 69 (E): CA 54.191 54.191 56.155 -1.964 RESID 69 (E): CB 27.200 27.200 30.706 -3.506 RESID 69 (E): H 8.109 8.109 8.456 -0.347 RESID 70 (K): N 121.975 121.975 121.337 0.638 RESID 70 (K): HA 4.532 4.532 4.485 0.047 RESID 70 (K): CA 52.097 52.097 54.515 -2.418 RESID 70 (K): CB 33.247 33.247 33.957 -0.710 RESID 70 (K): H 7.646 7.646 8.448 -0.802 RESID 71 (T): N 120.177 120.177 117.195 2.982 RESID 71 (T): HA 4.386 4.386 4.328 0.058 RESID 71 (T): CA 58.759 58.759 60.611 -1.851 RESID 71 (T): CB 66.724 66.724 69.273 -2.549 RESID 71 (T): H 8.258 8.258 8.427 -0.169 RESID 72 (P): HA 4.389 4.389 4.211 0.178 RESID 72 (P): CA 61.688 61.688 62.891 -1.202 RESID 72 (P): CB 31.440 31.440 32.184 -0.744 RESID 73 (Y): N 118.747 118.747 119.209 -0.462 RESID 73 (Y): HA 4.857 4.857 4.678 0.179 RESID 73 (Y): CA 52.643 52.643 55.612 -2.969 RESID 73 (Y): CB 37.470 37.470 39.316 -1.846 RESID 73 (Y): H 7.988 7.988 7.361 0.627 RESID 74 (Y): N 114.692 114.692 118.808 -4.116 RESID 74 (Y): HA 5.548 5.548 5.422 0.126 RESID 74 (Y): CA 53.855 53.855 56.887 -3.032 RESID 74 (Y): CB 39.316 39.316 39.888 -0.572 RESID 74 (Y): H 8.370 8.370 8.603 -0.233 RESID 75 (L): N 120.717 120.717 126.718 -6.001 RESID 75 (L): HA 4.456 4.456 4.481 -0.025 RESID 75 (L): CA 50.648 50.648 54.094 -3.446 RESID 75 (L): CB 41.979 41.979 42.607 -0.628 RESID 75 (L): H 9.467 9.467 9.064 0.403 RESID 76 (D): N 123.675 123.675 127.105 -3.430 RESID 76 (D): HA 5.041 5.041 4.559 0.482 RESID 76 (D): CA 51.324 51.324 56.279 -4.955 RESID 76 (D): CB 39.376 39.376 40.619 -1.243 RESID 76 (D): H 7.825 7.825 8.832 -1.007 RESID 77 (C): N 118.147 118.147 119.234 -1.087 RESID 77 (C): HA 5.514 5.514 5.123 0.391 RESID 77 (C): CA 53.205 53.205 55.796 -2.591 RESID 77 (C): CB 30.347 30.347 31.754 -1.407 RESID 77 (C): H 8.504 8.504 8.230 0.274 RESID 78 (K): N 119.791 119.791 118.880 0.911 RESID 78 (K): HA 4.398 4.398 4.617 -0.219 RESID 78 (K): CA 52.033 52.033 55.031 -2.998 RESID 78 (K): CB 33.618 33.618 36.254 -2.636 RESID 78 (K): H 8.483 8.483 8.519 -0.036 RESID 79 (I): N 122.179 122.179 120.902 1.277 RESID 79 (I): HA 5.410 5.410 5.090 0.320 RESID 79 (I): CA 56.581 56.581 59.994 -3.413 RESID 79 (I): CB 41.302 41.302 42.397 -1.095 RESID 79 (I): H 8.923 8.923 8.349 0.574 RESID 80 (S): N 122.640 122.640 120.698 1.942 RESID 80 (S): HA 4.760 4.760 4.994 -0.234 RESID 80 (S): CB 62.504 62.504 63.659 -1.155 RESID 80 (S): H 9.150 9.150 8.648 0.502 RESID 81 (G): N 111.781 111.781 110.397 1.384 RESID 81 (G): CA 44.910 44.910 45.235 -0.325 RESID 81 (G): H 8.832 8.832 8.379 0.453 RESID 82 (T): N 110.902 110.902 116.763 -5.861 RESID 82 (T): HA 4.541 4.541 4.301 0.240 RESID 82 (T): CA 58.833 58.833 63.038 -4.205 RESID 82 (T): H 8.284 8.284 8.403 -0.119 RESID 83 (T): N 119.808 119.808 119.703 0.105 RESID 83 (T): HA 5.576 5.576 5.227 0.349 RESID 83 (T): CA 59.711 59.711 63.327 -3.616 RESID 83 (T): CB 68.486 68.486 70.287 -1.801 RESID 83 (T): H 8.178 8.178 7.838 0.340 RESID 84 (L): N 128.946 128.946 129.675 -0.729 RESID 84 (L): HA 4.787 4.787 4.511 0.276 RESID 84 (L): CA 50.979 50.979 53.664 -2.685 RESID 84 (L): CB 43.114 43.114 43.567 -0.453 RESID 84 (L): H 9.103 9.103 9.065 0.038 RESID 85 (K): N 129.439 129.439 128.136 1.303 RESID 85 (K): HA 5.220 5.220 4.878 0.342 RESID 85 (K): CA 52.028 52.028 54.517 -2.489 RESID 85 (K): CB 32.656 32.656 33.531 -0.875 RESID 85 (K): H 9.336 9.336 8.791 0.545 RESID 86 (V): N 127.719 127.719 127.981 -0.262 RESID 86 (V): HA 4.279 4.279 4.001 0.278 RESID 86 (V): CA 59.179 59.179 61.943 -2.764 RESID 86 (V): CB 29.826 29.826 32.080 -2.254 RESID 86 (V): H 9.122 9.122 8.085 1.037 RESID 87 (E): N 126.504 126.504 127.270 -0.766 RESID 87 (E): HA 4.215 4.215 4.346 -0.131 RESID 87 (E): CA 55.427 55.427 57.368 -1.942 RESID 87 (E): CB 29.038 29.038 30.664 -1.626 RESID 87 (E): H 8.960 8.960 9.104 -0.144 RESID 88 (T): N 109.146 109.146 112.596 -3.450 RESID 88 (T): HA 4.560 4.560 4.464 0.096 RESID 88 (T): CA 57.802 57.802 61.301 -3.499 RESID 88 (T): CB 69.805 69.805 71.377 -1.572 RESID 88 (T): H 7.079 7.079 7.435 -0.356 RESID 89 (G): N 102.665 102.665 111.117 -8.452 RESID 89 (G): CA 42.083 42.083 44.794 -2.712 RESID 89 (G): H 7.984 7.984 7.991 -0.007 RESID 90 (S): N 118.973 118.973 115.733 3.240 RESID 90 (S): HA 4.103 4.103 4.161 -0.058 RESID 90 (S): CA 58.840 58.840 60.399 -1.559 RESID 90 (S): CB 60.079 60.079 63.296 -3.217 RESID 90 (S): H 8.854 8.854 8.724 0.130 RESID 91 (E): N 120.699 120.699 118.170 2.529 RESID 91 (E): HA 3.676 3.676 4.156 -0.480 RESID 91 (E): CA 54.571 54.571 55.792 -1.221 RESID 91 (E): CB 26.627 26.627 28.784 -2.157 RESID 91 (E): H 10.220 10.220 8.218 2.002 RESID 92 (A): N 121.411 121.411 123.273 -1.862 RESID 92 (A): HA 3.691 3.691 4.117 -0.426 RESID 92 (A): CA 50.916 50.916 53.087 -2.171 RESID 92 (A): CB 16.118 16.118 18.049 -1.931 RESID 92 (A): H 7.014 7.014 7.144 -0.130 RESID 93 (G): N 109.056 109.056 112.859 -3.803 RESID 93 (G): CA 42.601 42.601 45.557 -2.956 RESID 93 (G): H 8.706 8.706 7.960 0.746 RESID 94 (T): N 117.255 117.255 114.623 2.632 RESID 94 (T): HA 4.831 4.831 5.046 -0.215 RESID 94 (T): CA 60.491 60.491 60.731 -0.240 RESID 94 (T): CB 66.403 66.403 69.926 -3.523 RESID 94 (T): H 8.637 8.637 8.245 0.392 RESID 95 (Y): N 127.051 127.051 124.908 2.143 RESID 95 (Y): HA 4.564 4.564 5.067 -0.503 RESID 95 (Y): CA 53.889 53.889 57.032 -3.143 RESID 95 (Y): CB 39.733 39.733 42.791 -3.058 RESID 95 (Y): H 10.060 10.060 9.028 1.032 RESID 96 (K): N 119.487 119.487 120.948 -1.461 RESID 96 (K): HA 5.668 5.668 5.730 -0.062 RESID 96 (K): CA 50.781 50.781 53.621 -2.840 RESID 96 (K): CB 31.840 31.840 35.712 -3.872 RESID 96 (K): H 8.960 8.960 9.410 -0.450 RESID 97 (K): N 128.866 128.866 123.791 5.075 RESID 97 (K): HA 3.701 3.701 3.756 -0.055 RESID 97 (K): CA 55.022 55.022 57.404 -2.382 RESID 97 (K): CB 30.744 30.744 32.664 -1.920 RESID 97 (K): H 8.729 8.729 8.555 0.174 RESID 98 (Q): N 127.056 127.056 126.842 0.214 RESID 98 (Q): HA 4.244 4.244 4.536 -0.292 RESID 98 (Q): CA 52.689 52.689 54.469 -1.780 RESID 98 (Q): CB 28.065 28.065 28.870 -0.805 RESID 98 (Q): H 8.992 8.992 8.400 0.592 N HA C CA CB H RESID 3 (D): -0.586 -0.223 ----- -2.896 -1.472 -0.362 RESID 4 (W): -1.181 0.116 ----- -3.677 -2.136 -0.391 RESID 5 (T): 1.696 0.243 ----- -4.328 -0.959 0.726 RESID 6 (E): 1.174 0.161 ----- -3.761 -1.857 -0.594 RESID 7 (L): -0.497 -0.098 ----- -2.898 -1.767 0.079 RESID 8 (N): -0.808 -0.338 ----- -2.688 -3.120 0.710 RESID 9 (S): -7.915 -0.218 ----- -3.360 -3.111 -0.533 RESID 10 (N): -0.043 0.185 ----- -2.869 -0.408 0.069 RESID 11 (N): -0.121 -0.298 ----- -3.629 -4.358 0.782 RESID 12 (I): 0.496 -0.090 ----- -5.106 -1.754 -0.379 RESID 13 (I): -1.645 -0.356 ----- -3.441 -1.732 -0.807 RESID 14 (G): 0.727 ----- ----- -3.216 ----- 0.244 RESID 15 (Y): -0.160 -0.319 ----- -2.627 -4.170 0.342 RESID 16 (W): 2.830 -0.208 ----- -3.880 -4.542 0.332 RESID 17 (S): -1.172 0.299 ----- -2.707 -2.402 -0.076 RESID 18 (T): 1.836 ----- ----- ----- -2.379 0.198 RESID 19 (G): 1.473 ----- ----- -2.419 ----- 0.898 RESID 20 (I): -1.597 -0.446 ----- -2.482 -0.593 -0.182 RESID 21 (E): -1.264 -0.191 ----- -2.050 -3.580 -0.108 RESID 22 (G): 0.350 ----- ----- -3.467 ----- -0.187 RESID 23 (T): 4.451 0.321 ----- -1.544 -4.026 0.637 RESID 24 (H): -0.018 -0.341 ----- -2.889 -4.840 0.075 RESID 25 (K): 0.076 0.196 ----- -3.090 -2.978 -0.065 RESID 26 (L): 2.197 0.284 ----- -1.490 -0.943 0.296 RESID 27 (L): 2.376 0.119 ----- -2.514 -1.404 0.630 RESID 28 (S): 4.454 -0.027 ----- -3.086 -2.506 0.716 RESID 29 (F): -0.637 -0.153 ----- -3.085 -4.097 -0.130 RESID 30 (D): -0.013 0.253 ----- -3.254 -2.220 0.950 RESID 31 (E): 6.411 -0.210 ----- -2.224 -2.672 1.036 RESID 32 (D): 2.257 -0.329 ----- -3.089 -4.622 0.584 RESID 33 (G): -2.244 ----- ----- -0.863 ----- -0.344 RESID 34 (T): -0.435 1.019 ----- -2.960 -1.425 0.182 RESID 35 (G): -0.585 ----- ----- 0.179 ----- -0.048 RESID 36 (S): 0.004 -0.409 ----- -1.893 -0.955 -0.040 RESID 37 (F): -5.357 0.524 ----- -3.866 -1.417 0.856 RESID 38 (G): 1.066 ----- ----- -0.901 ----- -0.210 RESID 39 (I): -1.859 -0.135 ----- -2.192 -3.665 -0.151 RESID 40 (Y): -0.386 -0.388 ----- -2.389 -1.660 -0.510 RESID 41 (S): -4.453 -0.247 ----- -4.949 -3.598 0.059 RESID 42 (N): -2.590 -0.011 ----- -2.969 -3.486 -0.106 RESID 43 (A): 3.616 -0.228 ----- -2.187 -3.626 0.449 RESID 44 (T): 1.937 -0.233 ----- -1.193 -2.282 0.376 RESID 45 (P): ----- -0.250 ----- -2.811 -3.565 ----- RESID 46 (I): 3.699 -0.306 ----- -2.405 -3.262 0.280 RESID 47 (S): -3.007 -0.185 ----- -3.109 -2.740 0.049 RESID 48 (F): 0.696 0.453 ----- -2.443 -1.846 -0.283 RESID 49 (Q): -1.197 0.220 ----- -3.028 -2.922 0.556 RESID 50 (M): 1.353 -0.556 ----- -3.115 -3.526 0.778 RESID 51 (F): -4.263 -0.441 ----- -1.959 -3.510 ----- RESID 52 (D): -1.804 1.022 ----- -2.097 -3.063 -0.245 RESID 53 (Y): -1.064 1.072 ----- -4.244 -0.517 0.533 RESID 54 (K): -4.981 0.142 ----- -1.797 -2.440 0.369 RESID 55 (I): 0.785 -0.027 ----- -3.253 -3.665 0.399 RESID 56 (E): 1.358 0.203 ----- -4.104 -0.518 -0.251 RESID 57 (E): 7.554 -0.518 ----- -2.325 -4.650 0.869 RESID 58 (G): -3.631 ----- ----- -2.733 ----- 0.023 RESID 59 (R): 2.345 0.095 ----- -2.541 -1.995 0.263 RESID 60 (I): -3.112 -0.035 ----- -3.085 -1.223 -0.222 RESID 61 (Y): -0.813 -0.621 ----- -3.215 -1.992 0.065 RESID 62 (I): 1.909 -0.149 ----- -3.012 -4.069 -0.005 RESID 63 (Y): 0.965 0.055 ----- -4.488 -4.367 -0.811 RESID 64 (D): -2.532 -0.439 ----- -2.783 -7.997 0.797 RESID 65 (V): -6.548 -0.815 ----- 1.375 -6.432 -0.119 RESID 66 (Y): 1.779 -0.578 ----- -3.240 -1.664 0.033 RESID 67 (P): ----- -0.292 ----- -2.629 0.119 ----- RESID 68 (D): 1.862 -0.134 ----- -1.857 -4.758 0.135 RESID 69 (E): 1.118 -0.201 ----- -1.964 -3.506 -0.347 RESID 70 (K): 0.638 0.047 ----- -2.418 -0.710 -0.802 RESID 71 (T): 2.982 0.058 ----- -1.851 -2.549 -0.169 RESID 72 (P): ----- 0.178 ----- -1.202 -0.744 ----- RESID 73 (Y): -0.462 0.179 ----- -2.969 -1.846 0.627 RESID 74 (Y): -4.116 0.126 ----- -3.032 -0.572 -0.233 RESID 75 (L): -6.001 -0.025 ----- -3.446 -0.628 0.403 RESID 76 (D): -3.430 0.482 ----- -4.955 -1.243 -1.007 RESID 77 (C): -1.087 0.391 ----- -2.591 -1.407 0.274 RESID 78 (K): 0.911 -0.219 ----- -2.998 -2.636 -0.036 RESID 79 (I): 1.277 0.320 ----- -3.413 -1.095 0.574 RESID 80 (S): 1.942 -0.234 ----- ----- -1.155 0.502 RESID 81 (G): 1.384 ----- ----- -0.325 ----- 0.453 RESID 82 (T): -5.861 0.240 ----- -4.205 ----- -0.119 RESID 83 (T): 0.105 0.349 ----- -3.616 -1.801 0.340 RESID 84 (L): -0.729 0.276 ----- -2.685 -0.453 0.038 RESID 85 (K): 1.303 0.342 ----- -2.489 -0.875 0.545 RESID 86 (V): -0.262 0.278 ----- -2.764 -2.254 1.037 RESID 87 (E): -0.766 -0.131 ----- -1.942 -1.626 -0.144 RESID 88 (T): -3.450 0.096 ----- -3.499 -1.572 -0.356 RESID 89 (G): -8.452 ----- ----- -2.712 ----- -0.007 RESID 90 (S): 3.240 -0.058 ----- -1.559 -3.217 0.130 RESID 91 (E): 2.529 -0.480 ----- -1.221 -2.157 2.002 RESID 92 (A): -1.862 -0.426 ----- -2.171 -1.931 -0.130 RESID 93 (G): -3.803 ----- ----- -2.956 ----- 0.746 RESID 94 (T): 2.632 -0.215 ----- -0.240 -3.523 0.392 RESID 95 (Y): 2.143 -0.503 ----- -3.143 -3.058 1.032 RESID 96 (K): -1.461 -0.062 ----- -2.840 -3.872 -0.450 RESID 97 (K): 5.075 -0.055 ----- -2.382 -1.920 0.174 RESID 98 (Q): 0.214 -0.292 ----- -1.780 -0.805 0.592 DATA CS_STAT_INFO N RMS: 2.872 ppm Count: 94 Average Difference: 0.189 +/- 2.882 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 86 Average Difference: 0.045 +/- 0.355 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: 2.881 ppm Count: 95 Average Difference: 2.684 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 2.871 ppm Count: 86 Average Difference: 2.484 +/- 1.449 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 93 Average Difference: -0.163 +/- 0.498 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.968 119.968 121.719 -1.751 RESID 2 (E): HA 4.009 4.009 4.521 -0.512 RESID 2 (E): CA 53.190 53.190 55.802 -2.612 RESID 2 (E): CB 27.574 27.574 31.822 -4.248 RESID 2 (E): H 8.212 8.212 8.484 -0.272 RESID 3 (D): N 122.057 122.057 122.494 -0.437 RESID 3 (D): HA 4.509 4.509 4.824 -0.315 RESID 3 (D): CA 50.691 50.691 53.695 -3.004 RESID 3 (D): CB 38.121 38.121 40.606 -2.485 RESID 3 (D): H 8.209 8.209 8.479 -0.270 RESID 4 (W): N 121.397 121.397 123.025 -1.628 RESID 4 (W): HA 4.749 4.749 4.996 -0.247 RESID 4 (W): CA 53.792 53.792 56.426 -2.634 RESID 4 (W): CB 27.994 27.994 31.314 -3.320 RESID 4 (W): H 7.614 7.614 8.255 -0.641 RESID 5 (T): N 117.669 117.669 117.247 0.422 RESID 5 (T): HA 4.733 4.733 4.469 0.264 RESID 5 (T): CA 57.170 57.170 61.894 -4.724 RESID 5 (T): CB 68.444 68.444 69.188 -0.744 RESID 5 (T): H 9.387 9.387 8.769 0.618 RESID 6 (E): N 121.359 121.359 120.958 0.401 RESID 6 (E): HA 4.283 4.283 4.274 0.009 RESID 6 (E): CA 53.743 53.743 56.434 -2.691 RESID 6 (E): CB 28.184 28.184 29.860 -1.676 RESID 6 (E): H 8.027 8.027 8.580 -0.553 RESID 7 (L): N 126.701 126.701 126.004 0.697 RESID 7 (L): HA 4.217 4.217 4.312 -0.095 RESID 7 (L): CA 52.720 52.720 55.473 -2.753 RESID 7 (L): CB 40.595 40.595 42.467 -1.872 RESID 7 (L): H 8.626 8.626 8.530 0.096 RESID 8 (N): N 121.528 121.528 123.135 -1.607 RESID 8 (N): HA 4.611 4.611 5.060 -0.449 RESID 8 (N): CA 49.652 49.652 52.278 -2.626 RESID 8 (N): CB 38.102 38.102 41.717 -3.615 RESID 8 (N): H 9.218 9.218 8.605 0.613 RESID 9 (S): N 109.319 109.319 115.365 -6.046 RESID 9 (S): HA 4.045 4.045 4.412 -0.367 RESID 9 (S): CA 58.381 58.381 59.325 -0.944 RESID 9 (S): CB 60.521 60.521 61.853 -1.332 RESID 9 (S): H 8.268 8.268 8.853 -0.585 RESID 10 (N): N 117.403 117.403 117.448 -0.045 RESID 10 (N): HA 4.872 4.872 4.922 -0.050 RESID 10 (N): CA 52.508 52.508 54.448 -1.940 RESID 10 (N): CB 37.905 37.905 39.276 -1.371 RESID 10 (N): H 8.610 8.610 8.131 0.479 RESID 11 (N): N 119.053 119.053 119.018 0.035 RESID 11 (N): HA 4.396 4.396 4.589 -0.193 RESID 11 (N): CA 51.832 51.832 54.882 -3.050 RESID 11 (N): CB 34.355 34.355 37.523 -3.168 RESID 11 (N): H 8.614 8.614 8.420 0.194 RESID 12 (I): N 117.943 117.943 118.477 -0.534 RESID 12 (I): HA 4.185 4.185 4.438 -0.253 RESID 12 (I): CA 55.309 55.309 61.826 -6.517 RESID 12 (I): CB 36.651 36.651 39.001 -2.350 RESID 12 (I): H 7.041 7.041 7.396 -0.355 RESID 13 (I): N 118.354 118.354 120.870 -2.516 RESID 13 (I): HA 3.800 3.800 4.256 -0.456 RESID 13 (I): CA 58.469 58.469 61.092 -2.623 RESID 13 (I): CB 34.584 34.584 35.060 -0.476 RESID 13 (I): H 6.635 6.635 7.491 -0.856 RESID 14 (G): N 114.150 114.150 115.016 -0.866 RESID 14 (G): CA 41.496 41.496 45.076 -3.580 RESID 14 (G): H 8.842 8.842 8.513 0.329 RESID 15 (Y): N 119.014 119.014 119.115 -0.101 RESID 15 (Y): HA 4.961 4.961 5.076 -0.115 RESID 15 (Y): CA 54.499 54.499 57.617 -3.118 RESID 15 (Y): CB 38.075 38.075 41.740 -3.665 RESID 15 (Y): H 8.264 8.264 7.782 0.482 RESID 16 (W): N 124.101 124.101 119.544 4.557 RESID 16 (W): HA 5.175 5.175 5.395 -0.220 RESID 16 (W): CA 52.970 52.970 56.812 -3.842 RESID 16 (W): CB 28.341 28.341 33.424 -5.083 RESID 16 (W): H 9.497 9.497 8.833 0.664 RESID 17 (S): N 115.863 115.863 116.267 -0.404 RESID 17 (S): HA 6.272 6.272 5.470 0.802 RESID 17 (S): CA 53.039 53.039 56.081 -3.042 RESID 17 (S): CB 63.415 63.415 65.591 -2.176 RESID 17 (S): H 9.182 9.182 9.239 -0.057 RESID 18 (T): N 119.520 119.520 117.711 1.809 RESID 18 (T): CB 67.199 67.199 69.882 -2.683 RESID 18 (T): H 8.996 8.996 8.884 0.112 RESID 19 (G): N 110.006 110.006 108.709 1.297 RESID 19 (G): CA 42.615 42.615 45.275 -2.660 RESID 19 (G): H 8.206 8.206 7.300 0.906 RESID 20 (I): N 111.313 111.313 112.722 -1.409 RESID 20 (I): HA 3.519 3.519 3.750 -0.231 RESID 20 (I): CA 57.765 57.765 60.296 -2.531 RESID 20 (I): CB 37.839 37.839 38.280 -0.441 RESID 20 (I): H 7.953 7.953 8.179 -0.226 RESID 21 (E): N 119.547 119.547 119.806 -0.259 RESID 21 (E): HA 4.463 4.463 4.841 -0.378 RESID 21 (E): CA 52.227 52.227 54.592 -2.365 RESID 21 (E): CB 29.468 29.468 31.383 -1.915 RESID 21 (E): H 7.514 7.514 7.592 -0.078 RESID 22 (G): N 109.534 109.534 108.776 0.758 RESID 22 (G): CA 43.582 43.582 47.071 -3.489 RESID 22 (G): H 8.457 8.457 8.689 -0.232 RESID 23 (T): N 124.632 124.632 119.433 5.199 RESID 23 (T): HA 5.271 5.271 4.897 0.374 RESID 23 (T): CA 60.060 60.060 61.253 -1.193 RESID 23 (T): CB 65.680 65.680 70.716 -5.035 RESID 23 (T): H 8.881 8.881 8.260 0.621 RESID 24 (H): N 122.881 122.881 122.533 0.348 RESID 24 (H): HA 4.780 4.780 5.050 -0.270 RESID 24 (H): CA 50.970 50.970 54.001 -3.031 RESID 24 (H): CB 27.898 27.898 32.463 -4.565 RESID 24 (H): H 8.919 8.919 8.055 0.864 RESID 25 (K): N 119.738 119.738 120.163 -0.425 RESID 25 (K): HA 5.437 5.437 5.124 0.313 RESID 25 (K): CA 52.650 52.650 55.630 -2.980 RESID 25 (K): CB 33.277 33.277 35.971 -2.694 RESID 25 (K): H 8.816 8.816 8.852 -0.036 RESID 26 (L): N 126.017 126.017 123.656 2.361 RESID 26 (L): HA 5.825 5.825 5.495 0.330 RESID 26 (L): CA 51.614 51.614 52.831 -1.218 RESID 26 (L): CB 44.544 44.544 46.202 -1.658 RESID 26 (L): H 9.420 9.420 8.804 0.616 RESID 27 (L): N 128.825 128.825 123.748 5.077 RESID 27 (L): HA 5.417 5.417 5.224 0.193 RESID 27 (L): CA 50.740 50.740 53.561 -2.821 RESID 27 (L): CB 44.569 44.569 46.773 -2.204 RESID 27 (L): H 9.475 9.475 8.346 1.129 RESID 28 (S): N 117.701 117.701 112.870 4.831 RESID 28 (S): HA 5.337 5.337 5.278 0.059 RESID 28 (S): CA 53.530 53.530 56.722 -3.192 RESID 28 (S): CB 63.368 63.368 66.129 -2.761 RESID 28 (S): H 8.859 8.859 8.288 0.571 RESID 29 (F): N 117.319 117.319 119.308 -1.989 RESID 29 (F): HA 4.679 4.679 4.655 0.024 RESID 29 (F): CA 54.565 54.565 57.682 -3.117 RESID 29 (F): CB 39.104 39.104 42.595 -3.491 RESID 29 (F): H 8.401 8.401 8.635 -0.234 RESID 30 (D): N 123.741 123.741 122.801 0.940 RESID 30 (D): HA 5.217 5.217 4.883 0.334 RESID 30 (D): CA 50.408 50.408 52.963 -2.555 RESID 30 (D): CB 41.148 41.148 43.545 -2.397 RESID 30 (D): H 9.573 9.573 8.545 1.028 RESID 31 (E): N 127.123 127.123 120.029 7.094 RESID 31 (E): HA 4.127 4.127 4.292 -0.165 RESID 31 (E): CA 56.324 56.324 59.027 -2.703 RESID 31 (E): CB 27.283 27.283 30.262 -2.979 RESID 31 (E): H 9.718 9.718 8.531 1.187 RESID 32 (D): N 119.011 119.011 116.241 2.770 RESID 32 (D): HA 4.443 4.443 4.781 -0.338 RESID 32 (D): CA 50.919 50.919 54.170 -3.251 RESID 32 (D): CB 37.344 37.344 42.422 -5.077 RESID 32 (D): H 8.911 8.911 8.169 0.742 RESID 33 (G): N 106.215 106.215 109.145 -2.930 RESID 33 (G): CA 43.879 43.879 44.877 -0.998 RESID 33 (G): H 7.781 7.781 8.026 -0.245 RESID 34 (T): N 111.570 111.570 113.561 -1.991 RESID 34 (T): HA 5.474 5.474 4.617 0.857 RESID 34 (T): CA 57.389 57.389 60.107 -2.718 RESID 34 (T): CB 69.991 69.991 71.776 -1.786 RESID 34 (T): H 7.863 7.863 8.203 -0.340 RESID 35 (G): N 106.781 106.781 108.380 -1.599 RESID 35 (G): CA 43.233 43.233 44.223 -0.990 RESID 35 (G): H 8.235 8.235 8.497 -0.262 RESID 36 (S): N 113.807 113.807 114.111 -0.304 RESID 36 (S): HA 4.659 4.659 5.134 -0.475 RESID 36 (S): CA 54.509 54.509 57.248 -2.739 RESID 36 (S): CB 64.821 64.821 67.300 -2.479 RESID 36 (S): H 8.182 8.182 8.219 -0.037 RESID 37 (F): N 120.041 120.041 120.879 -0.838 RESID 37 (F): HA 5.885 5.885 5.190 0.695 RESID 37 (F): CA 52.308 52.308 55.931 -3.623 RESID 37 (F): CB 41.174 41.174 43.225 -2.051 RESID 37 (F): H 8.829 8.829 8.106 0.723 RESID 38 (G): N 115.263 115.263 109.701 5.562 RESID 38 (G): CA 42.092 42.092 44.036 -1.944 RESID 38 (G): H 8.936 8.936 8.480 0.456 RESID 39 (I): N 119.791 119.791 120.580 -0.789 RESID 39 (I): HA 4.292 4.292 4.679 -0.387 RESID 39 (I): CA 58.280 58.280 60.243 -1.963 RESID 39 (I): CB 36.838 36.838 41.518 -4.680 RESID 39 (I): H 7.724 7.724 7.633 0.091 RESID 40 (Y): N 125.748 125.748 124.614 1.134 RESID 40 (Y): HA 4.742 4.742 5.147 -0.405 RESID 40 (Y): CA 53.881 53.881 56.082 -2.201 RESID 40 (Y): CB 39.894 39.894 41.929 -2.035 RESID 40 (Y): H 8.782 8.782 9.072 -0.290 RESID 41 (S): N 114.721 114.721 116.612 -1.891 RESID 41 (S): HA 4.689 4.689 4.923 -0.234 RESID 41 (S): CA 53.337 53.337 57.028 -3.691 RESID 41 (S): CB 60.205 60.205 64.912 -4.707 RESID 41 (S): H 8.708 8.708 8.801 -0.093 RESID 42 (N): N 124.063 124.063 125.363 -1.300 RESID 42 (N): HA 4.298 4.298 4.360 -0.062 RESID 42 (N): CA 54.083 54.083 56.828 -2.745 RESID 42 (N): CB 34.720 34.720 38.343 -3.623 RESID 42 (N): H 9.239 9.239 9.223 0.016 RESID 43 (A): N 125.505 125.505 123.566 1.939 RESID 43 (A): HA 4.576 4.576 4.869 -0.293 RESID 43 (A): CA 50.170 50.170 52.244 -2.074 RESID 43 (A): CB 16.678 16.678 20.200 -3.522 RESID 43 (A): H 8.468 8.468 7.911 0.557 RESID 44 (T): N 119.056 119.056 116.203 2.853 RESID 44 (T): HA 4.550 4.550 4.723 -0.173 RESID 44 (T): CA 58.028 58.028 60.400 -2.372 RESID 44 (T): CB 68.176 68.176 70.715 -2.539 RESID 44 (T): H 8.420 8.420 8.215 0.205 RESID 45 (P): HA 3.797 3.797 3.767 0.030 RESID 45 (P): CA 60.280 60.280 62.775 -2.495 RESID 45 (P): CB 28.488 28.488 31.824 -3.336 RESID 46 (I): N 124.607 124.607 120.946 3.661 RESID 46 (I): HA 4.023 4.023 4.302 -0.279 RESID 46 (I): CA 58.609 58.609 60.911 -2.303 RESID 46 (I): CB 35.652 35.652 38.846 -3.195 RESID 46 (I): H 8.998 8.998 8.679 0.319 RESID 47 (S): N 112.826 112.826 115.507 -2.681 RESID 47 (S): HA 4.474 4.474 4.701 -0.227 RESID 47 (S): CA 54.926 54.926 57.763 -2.837 RESID 47 (S): CB 62.419 62.419 65.089 -2.670 RESID 47 (S): H 7.439 7.439 7.482 -0.043 RESID 48 (F): N 123.266 123.266 120.856 2.410 RESID 48 (F): HA 5.194 5.194 5.033 0.161 RESID 48 (F): CA 55.624 55.624 57.851 -2.227 RESID 48 (F): CB 40.000 40.000 42.407 -2.407 RESID 48 (F): H 8.238 8.238 8.235 0.003 RESID 49 (Q): N 123.564 123.564 120.596 2.968 RESID 49 (Q): HA 4.935 4.935 4.727 0.208 RESID 49 (Q): CA 51.294 51.294 54.807 -3.513 RESID 49 (Q): CB 29.688 29.688 31.668 -1.980 RESID 49 (Q): H 8.607 8.607 7.997 0.610 RESID 50 (M): N 120.626 120.626 119.252 1.374 RESID 50 (M): HA 4.637 4.637 5.187 -0.550 RESID 50 (M): CA 51.562 51.562 55.044 -3.482 RESID 50 (M): CB 33.549 33.549 37.408 -3.859 RESID 50 (M): H 9.071 9.071 8.434 0.637 RESID 51 (F): N 112.996 112.996 118.439 -5.443 RESID 51 (F): HA 4.928 4.928 5.398 -0.470 RESID 51 (F): CA 53.899 53.899 54.497 -0.598 RESID 51 (F): CB 38.018 38.018 41.273 -3.256 RESID 52 (D): N 118.727 118.727 121.678 -2.951 RESID 52 (D): HA 5.640 5.640 4.840 0.800 RESID 52 (D): CA 50.264 50.264 53.094 -2.830 RESID 52 (D): CB 38.971 38.971 44.169 -5.198 RESID 52 (D): H 8.469 8.469 8.411 0.058 RESID 53 (Y): N 115.709 115.709 115.430 0.279 RESID 53 (Y): HA 6.351 6.351 5.544 0.807 RESID 53 (Y): CA 53.296 53.296 55.674 -2.378 RESID 53 (Y): CB 40.764 40.764 41.495 -0.731 RESID 53 (Y): H 8.725 8.725 8.400 0.325 RESID 54 (K): N 118.766 118.766 117.980 0.786 RESID 54 (K): HA 4.445 4.445 4.226 0.219 RESID 54 (K): CA 52.187 52.187 53.962 -1.776 RESID 54 (K): CB 34.819 34.819 37.251 -2.432 RESID 54 (K): H 8.972 8.972 8.547 0.425 RESID 55 (I): N 122.406 122.406 122.479 -0.073 RESID 55 (I): HA 4.796 4.796 4.929 -0.133 RESID 55 (I): CA 56.172 56.172 59.236 -3.064 RESID 55 (I): CB 33.404 33.404 36.985 -3.581 RESID 55 (I): H 8.832 8.832 8.321 0.511 RESID 56 (E): N 128.507 128.507 123.952 4.555 RESID 56 (E): HA 4.575 4.575 4.451 0.124 RESID 56 (E): CA 52.300 52.300 56.255 -3.955 RESID 56 (E): CB 30.432 30.432 30.082 0.350 RESID 56 (E): H 8.787 8.787 8.811 -0.024 RESID 57 (E): N 125.606 125.606 119.187 6.419 RESID 57 (E): HA 3.809 3.809 4.407 -0.598 RESID 57 (E): CA 54.254 54.254 56.527 -2.273 RESID 57 (E): CB 25.445 25.445 29.988 -4.543 RESID 57 (E): H 9.296 9.296 8.179 1.117 RESID 58 (G): N 103.913 103.913 107.813 -3.900 RESID 58 (G): CA 43.401 43.401 45.712 -2.311 RESID 58 (G): H 8.267 8.267 8.638 -0.371 RESID 59 (R): N 119.125 119.125 116.530 2.595 RESID 59 (R): HA 4.787 4.787 4.786 0.001 RESID 59 (R): CA 51.812 51.812 53.946 -2.134 RESID 59 (R): CB 32.023 32.023 34.395 -2.373 RESID 59 (R): H 7.840 7.840 7.481 0.359 RESID 60 (I): N 118.464 118.464 120.734 -2.270 RESID 60 (I): HA 4.409 4.409 4.601 -0.192 RESID 60 (I): CA 58.461 58.461 60.818 -2.357 RESID 60 (I): CB 36.943 36.943 38.967 -2.024 RESID 60 (I): H 8.150 8.150 8.452 -0.302 RESID 61 (Y): N 130.267 130.267 130.507 -0.240 RESID 61 (Y): HA 4.399 4.399 4.672 -0.273 RESID 61 (Y): CA 53.435 53.435 56.273 -2.838 RESID 61 (Y): CB 37.443 37.443 39.370 -1.927 RESID 61 (Y): H 9.304 9.304 9.072 0.232 RESID 62 (I): N 129.152 129.152 127.529 1.623 RESID 62 (I): HA 4.035 4.035 4.133 -0.098 RESID 62 (I): CA 55.538 55.538 58.331 -2.793 RESID 62 (I): CB 33.654 33.654 37.857 -4.203 RESID 62 (I): H 8.326 8.326 8.572 -0.246 RESID 63 (Y): N 119.836 119.836 120.308 -0.472 RESID 63 (Y): HA 4.563 4.563 4.534 0.029 RESID 63 (Y): CA 52.035 52.035 56.716 -4.681 RESID 63 (Y): CB 36.267 36.267 39.747 -3.480 RESID 63 (Y): H 8.397 8.397 8.046 0.351 RESID 64 (D): N 117.747 117.747 120.498 -2.751 RESID 64 (D): HA 4.270 4.270 4.701 -0.431 RESID 64 (D): CA 51.384 51.384 54.498 -3.114 RESID 64 (D): CB 35.510 35.510 43.224 -7.714 RESID 64 (D): H 8.570 8.570 7.518 1.052 RESID 65 (V): N 117.619 117.619 124.674 -7.055 RESID 65 (V): HA 4.329 4.329 5.199 -0.870 RESID 65 (V): CA 61.015 61.015 60.199 0.816 RESID 65 (V): CB 29.350 29.350 35.779 -6.429 RESID 65 (V): H 8.116 8.116 8.086 0.030 RESID 66 (Y): N 127.317 127.317 125.291 2.026 RESID 66 (Y): HA 4.567 4.567 5.098 -0.531 RESID 66 (Y): CA 53.116 53.116 56.019 -2.903 RESID 66 (Y): CB 39.090 39.090 39.748 -0.658 RESID 66 (Y): H 8.911 8.911 8.653 0.258 RESID 67 (P): HA 3.778 3.778 4.090 -0.312 RESID 67 (P): CA 60.736 60.736 64.184 -3.448 RESID 67 (P): CB 32.039 32.039 31.563 0.476 RESID 68 (D): N 122.446 122.446 119.616 2.830 RESID 68 (D): HA 4.595 4.595 4.614 -0.020 RESID 68 (D): CA 51.405 51.405 54.681 -3.276 RESID 68 (D): CB 37.732 37.732 41.236 -3.504 RESID 68 (D): H 8.017 8.017 7.889 0.128 RESID 69 (E): N 121.842 121.842 120.910 0.932 RESID 69 (E): HA 4.167 4.167 4.327 -0.160 RESID 69 (E): CA 54.191 54.191 56.127 -1.936 RESID 69 (E): CB 27.200 27.200 31.027 -3.827 RESID 69 (E): H 8.109 8.109 8.419 -0.310 RESID 70 (K): N 121.975 121.975 120.636 1.339 RESID 70 (K): HA 4.532 4.532 4.502 0.030 RESID 70 (K): CA 52.097 52.097 54.722 -2.626 RESID 70 (K): CB 33.247 33.247 33.550 -0.303 RESID 70 (K): H 7.646 7.646 8.483 -0.837 RESID 71 (T): N 120.177 120.177 117.597 2.580 RESID 71 (T): HA 4.386 4.386 4.301 0.085 RESID 71 (T): CA 58.759 58.759 61.026 -2.267 RESID 71 (T): CB 66.724 66.724 69.346 -2.622 RESID 71 (T): H 8.258 8.258 8.391 -0.133 RESID 72 (P): HA 4.389 4.389 4.231 0.158 RESID 72 (P): CA 61.688 61.688 62.845 -1.157 RESID 72 (P): CB 31.440 31.440 32.273 -0.833 RESID 73 (Y): N 118.747 118.747 119.029 -0.282 RESID 73 (Y): HA 4.857 4.857 4.854 0.003 RESID 73 (Y): CA 52.643 52.643 55.894 -3.251 RESID 73 (Y): CB 37.470 37.470 39.644 -2.174 RESID 73 (Y): H 7.988 7.988 7.474 0.514 RESID 74 (Y): N 114.692 114.692 118.392 -3.700 RESID 74 (Y): HA 5.548 5.548 5.636 -0.088 RESID 74 (Y): CA 53.855 53.855 57.179 -3.324 RESID 74 (Y): CB 39.316 39.316 41.148 -1.832 RESID 74 (Y): H 8.370 8.370 8.619 -0.249 RESID 75 (L): N 120.717 120.717 124.418 -3.701 RESID 75 (L): HA 4.456 4.456 4.741 -0.285 RESID 75 (L): CA 50.648 50.648 53.459 -2.811 RESID 75 (L): CB 41.979 41.979 44.480 -2.501 RESID 75 (L): H 9.467 9.467 9.030 0.437 RESID 76 (D): N 123.675 123.675 123.460 0.215 RESID 76 (D): HA 5.041 5.041 4.535 0.506 RESID 76 (D): CA 51.324 51.324 54.958 -3.634 RESID 76 (D): CB 39.376 39.376 40.631 -1.255 RESID 76 (D): H 7.825 7.825 8.810 -0.985 RESID 77 (C): N 118.147 118.147 118.490 -0.343 RESID 77 (C): HA 5.514 5.514 5.254 0.260 RESID 77 (C): CA 53.205 53.205 55.949 -2.744 RESID 77 (C): CB 30.347 30.347 32.308 -1.961 RESID 77 (C): H 8.504 8.504 8.176 0.328 RESID 78 (K): N 119.791 119.791 117.192 2.599 RESID 78 (K): HA 4.398 4.398 4.568 -0.170 RESID 78 (K): CA 52.033 52.033 54.581 -2.549 RESID 78 (K): CB 33.618 33.618 35.715 -2.097 RESID 78 (K): H 8.483 8.483 8.411 0.072 RESID 79 (I): N 122.179 122.179 119.023 3.156 RESID 79 (I): HA 5.410 5.410 4.955 0.455 RESID 79 (I): CA 56.581 56.581 60.053 -3.471 RESID 79 (I): CB 41.302 41.302 41.754 -0.452 RESID 79 (I): H 8.923 8.923 8.838 0.085 RESID 80 (S): N 122.640 122.640 118.182 4.458 RESID 80 (S): HA 4.760 4.760 4.913 -0.153 RESID 80 (S): CB 62.504 62.504 64.400 -1.897 RESID 80 (S): H 9.150 9.150 8.999 0.151 RESID 81 (G): N 111.781 111.781 110.309 1.472 RESID 81 (G): CA 44.910 44.910 45.096 -0.186 RESID 81 (G): H 8.832 8.832 7.792 1.040 RESID 82 (T): N 110.902 110.902 113.847 -2.945 RESID 82 (T): HA 4.541 4.541 4.129 0.412 RESID 82 (T): CA 58.833 58.833 63.904 -5.071 RESID 82 (T): H 8.284 8.284 8.482 -0.198 RESID 83 (T): N 119.808 119.808 119.505 0.303 RESID 83 (T): HA 5.576 5.576 5.286 0.290 RESID 83 (T): CA 59.711 59.711 61.622 -1.911 RESID 83 (T): CB 68.486 68.486 71.215 -2.729 RESID 83 (T): H 8.178 8.178 8.107 0.071 RESID 84 (L): N 128.946 128.946 128.747 0.199 RESID 84 (L): HA 4.787 4.787 4.334 0.453 RESID 84 (L): CA 50.979 50.979 53.789 -2.810 RESID 84 (L): CB 43.114 43.114 43.400 -0.286 RESID 84 (L): H 9.103 9.103 9.335 -0.232 RESID 85 (K): N 129.439 129.439 127.899 1.540 RESID 85 (K): HA 5.220 5.220 4.772 0.448 RESID 85 (K): CA 52.028 52.028 54.217 -2.189 RESID 85 (K): CB 32.656 32.656 32.891 -0.235 RESID 85 (K): H 9.336 9.336 8.711 0.625 RESID 86 (V): N 127.719 127.719 127.557 0.162 RESID 86 (V): HA 4.279 4.279 3.923 0.356 RESID 86 (V): CA 59.179 59.179 62.581 -3.402 RESID 86 (V): CB 29.826 29.826 31.336 -1.510 RESID 86 (V): H 9.122 9.122 8.285 0.837 RESID 87 (E): N 126.504 126.504 126.718 -0.214 RESID 87 (E): HA 4.215 4.215 4.227 -0.012 RESID 87 (E): CA 55.427 55.427 58.537 -3.110 RESID 87 (E): CB 29.038 29.038 30.314 -1.276 RESID 87 (E): H 8.960 8.960 8.917 0.043 RESID 88 (T): N 109.146 109.146 111.919 -2.773 RESID 88 (T): HA 4.560 4.560 4.460 0.100 RESID 88 (T): CA 57.802 57.802 61.267 -3.465 RESID 88 (T): CB 69.805 69.805 71.646 -1.841 RESID 88 (T): H 7.079 7.079 7.550 -0.471 RESID 89 (G): N 102.665 102.665 109.824 -7.159 RESID 89 (G): CA 42.083 42.083 44.788 -2.705 RESID 89 (G): H 7.984 7.984 8.101 -0.117 RESID 90 (S): N 118.973 118.973 115.760 3.213 RESID 90 (S): HA 4.103 4.103 4.156 -0.053 RESID 90 (S): CA 58.840 58.840 61.276 -2.436 RESID 90 (S): CB 60.079 60.079 63.169 -3.090 RESID 90 (S): H 8.854 8.854 8.646 0.208 RESID 91 (E): N 120.699 120.699 117.819 2.880 RESID 91 (E): HA 3.676 3.676 4.145 -0.469 RESID 91 (E): CA 54.571 54.571 56.053 -1.482 RESID 91 (E): CB 26.627 26.627 29.016 -2.389 RESID 91 (E): H 10.220 10.220 8.278 1.942 RESID 92 (A): N 121.411 121.411 122.700 -1.289 RESID 92 (A): HA 3.691 3.691 4.216 -0.525 RESID 92 (A): CA 50.916 50.916 53.036 -2.120 RESID 92 (A): CB 16.118 16.118 18.467 -2.349 RESID 92 (A): H 7.014 7.014 7.340 -0.326 RESID 93 (G): N 109.056 109.056 112.131 -3.075 RESID 93 (G): CA 42.601 42.601 45.750 -3.149 RESID 93 (G): H 8.706 8.706 8.237 0.469 RESID 94 (T): N 117.255 117.255 116.715 0.540 RESID 94 (T): HA 4.831 4.831 5.297 -0.466 RESID 94 (T): CA 60.491 60.491 60.538 -0.048 RESID 94 (T): CB 66.403 66.403 69.466 -3.063 RESID 94 (T): H 8.637 8.637 8.104 0.533 RESID 95 (Y): N 127.051 127.051 127.123 -0.072 RESID 95 (Y): HA 4.564 4.564 5.095 -0.531 RESID 95 (Y): CA 53.889 53.889 56.662 -2.773 RESID 95 (Y): CB 39.733 39.733 41.360 -1.627 RESID 95 (Y): H 10.060 10.060 9.112 0.948 RESID 96 (K): N 119.487 119.487 120.738 -1.251 RESID 96 (K): HA 5.668 5.668 5.485 0.183 RESID 96 (K): CA 50.781 50.781 54.477 -3.696 RESID 96 (K): CB 31.840 31.840 34.451 -2.611 RESID 96 (K): H 8.960 8.960 9.486 -0.526 RESID 97 (K): N 128.866 128.866 123.578 5.288 RESID 97 (K): HA 3.701 3.701 3.479 0.222 RESID 97 (K): CA 55.022 55.022 56.956 -1.934 RESID 97 (K): CB 30.744 30.744 32.556 -1.812 RESID 97 (K): H 8.729 8.729 8.545 0.184 RESID 98 (Q): N 127.056 127.056 126.885 0.171 RESID 98 (Q): HA 4.244 4.244 4.550 -0.306 RESID 98 (Q): CA 52.689 52.689 54.171 -1.482 RESID 98 (Q): CB 28.065 28.065 30.578 -2.513 RESID 98 (Q): H 8.992 8.992 8.443 0.549 N HA C CA CB H RESID 3 (D): -0.437 -0.315 ----- -3.004 -2.485 -0.270 RESID 4 (W): -1.628 -0.247 ----- -2.634 -3.320 -0.641 RESID 5 (T): 0.422 0.264 ----- -4.724 -0.744 0.618 RESID 6 (E): 0.401 0.009 ----- -2.691 -1.676 -0.553 RESID 7 (L): 0.697 -0.095 ----- -2.753 -1.872 0.096 RESID 8 (N): -1.607 -0.449 ----- -2.626 -3.615 0.613 RESID 9 (S): -6.046 -0.367 ----- -0.944 -1.332 -0.585 RESID 10 (N): -0.045 -0.050 ----- -1.940 -1.371 0.479 RESID 11 (N): 0.035 -0.193 ----- -3.050 -3.168 0.194 RESID 12 (I): -0.534 -0.253 ----- -6.517 -2.350 -0.355 RESID 13 (I): -2.516 -0.456 ----- -2.623 -0.476 -0.856 RESID 14 (G): -0.866 ----- ----- -3.580 ----- 0.329 RESID 15 (Y): -0.101 -0.115 ----- -3.118 -3.665 0.482 RESID 16 (W): 4.557 -0.220 ----- -3.842 -5.083 0.664 RESID 17 (S): -0.404 0.802 ----- -3.042 -2.176 -0.057 RESID 18 (T): 1.809 ----- ----- ----- -2.683 0.112 RESID 19 (G): 1.297 ----- ----- -2.660 ----- 0.906 RESID 20 (I): -1.409 -0.231 ----- -2.531 -0.441 -0.226 RESID 21 (E): -0.259 -0.378 ----- -2.365 -1.915 -0.078 RESID 22 (G): 0.758 ----- ----- -3.489 ----- -0.232 RESID 23 (T): 5.199 0.374 ----- -1.193 -5.035 0.621 RESID 24 (H): 0.348 -0.270 ----- -3.031 -4.565 0.864 RESID 25 (K): -0.425 0.313 ----- -2.980 -2.694 -0.036 RESID 26 (L): 2.361 0.330 ----- -1.218 -1.658 0.616 RESID 27 (L): 5.077 0.193 ----- -2.821 -2.204 1.129 RESID 28 (S): 4.831 0.059 ----- -3.192 -2.761 0.571 RESID 29 (F): -1.989 0.024 ----- -3.117 -3.491 -0.234 RESID 30 (D): 0.940 0.334 ----- -2.555 -2.397 1.028 RESID 31 (E): 7.094 -0.165 ----- -2.703 -2.979 1.187 RESID 32 (D): 2.770 -0.338 ----- -3.251 -5.077 0.742 RESID 33 (G): -2.930 ----- ----- -0.998 ----- -0.245 RESID 34 (T): -1.991 0.857 ----- -2.718 -1.786 -0.340 RESID 35 (G): -1.599 ----- ----- -0.990 ----- -0.262 RESID 36 (S): -0.304 -0.475 ----- -2.739 -2.479 -0.037 RESID 37 (F): -0.838 0.695 ----- -3.623 -2.051 0.723 RESID 38 (G): 5.562 ----- ----- -1.944 ----- 0.456 RESID 39 (I): -0.789 -0.387 ----- -1.963 -4.680 0.091 RESID 40 (Y): 1.134 -0.405 ----- -2.201 -2.035 -0.290 RESID 41 (S): -1.891 -0.234 ----- -3.691 -4.707 -0.093 RESID 42 (N): -1.300 -0.062 ----- -2.745 -3.623 0.016 RESID 43 (A): 1.939 -0.293 ----- -2.074 -3.522 0.557 RESID 44 (T): 2.853 -0.173 ----- -2.372 -2.539 0.205 RESID 45 (P): ----- 0.030 ----- -2.495 -3.336 ----- RESID 46 (I): 3.661 -0.279 ----- -2.303 -3.195 0.319 RESID 47 (S): -2.681 -0.227 ----- -2.837 -2.670 -0.043 RESID 48 (F): 2.410 0.161 ----- -2.227 -2.407 0.003 RESID 49 (Q): 2.968 0.208 ----- -3.513 -1.980 0.610 RESID 50 (M): 1.374 -0.550 ----- -3.482 -3.859 0.637 RESID 51 (F): -5.443 -0.470 ----- -0.598 -3.256 ----- RESID 52 (D): -2.951 0.800 ----- -2.830 -5.198 0.058 RESID 53 (Y): 0.279 0.807 ----- -2.378 -0.731 0.325 RESID 54 (K): 0.786 0.219 ----- -1.776 -2.432 0.425 RESID 55 (I): -0.073 -0.133 ----- -3.064 -3.581 0.511 RESID 56 (E): 4.555 0.124 ----- -3.955 0.350 -0.024 RESID 57 (E): 6.419 -0.598 ----- -2.273 -4.543 1.117 RESID 58 (G): -3.900 ----- ----- -2.311 ----- -0.371 RESID 59 (R): 2.595 0.001 ----- -2.134 -2.373 0.359 RESID 60 (I): -2.270 -0.192 ----- -2.357 -2.024 -0.302 RESID 61 (Y): -0.240 -0.273 ----- -2.838 -1.927 0.232 RESID 62 (I): 1.623 -0.098 ----- -2.793 -4.203 -0.246 RESID 63 (Y): -0.472 0.029 ----- -4.681 -3.480 0.351 RESID 64 (D): -2.751 -0.431 ----- -3.114 -7.714 1.052 RESID 65 (V): -7.055 -0.870 ----- 0.816 -6.429 0.030 RESID 66 (Y): 2.026 -0.531 ----- -2.903 -0.658 0.258 RESID 67 (P): ----- -0.312 ----- -3.448 0.476 ----- RESID 68 (D): 2.830 -0.020 ----- -3.276 -3.504 0.128 RESID 69 (E): 0.932 -0.160 ----- -1.936 -3.827 -0.310 RESID 70 (K): 1.339 0.030 ----- -2.626 -0.303 -0.837 RESID 71 (T): 2.580 0.085 ----- -2.267 -2.622 -0.133 RESID 72 (P): ----- 0.158 ----- -1.157 -0.833 ----- RESID 73 (Y): -0.282 0.003 ----- -3.251 -2.174 0.514 RESID 74 (Y): -3.700 -0.088 ----- -3.324 -1.832 -0.249 RESID 75 (L): -3.701 -0.285 ----- -2.811 -2.501 0.437 RESID 76 (D): 0.215 0.506 ----- -3.634 -1.255 -0.985 RESID 77 (C): -0.343 0.260 ----- -2.744 -1.961 0.328 RESID 78 (K): 2.599 -0.170 ----- -2.549 -2.097 0.072 RESID 79 (I): 3.156 0.455 ----- -3.471 -0.452 0.085 RESID 80 (S): 4.458 -0.153 ----- ----- -1.897 0.151 RESID 81 (G): 1.472 ----- ----- -0.186 ----- 1.040 RESID 82 (T): -2.945 0.412 ----- -5.071 ----- -0.198 RESID 83 (T): 0.303 0.290 ----- -1.911 -2.729 0.071 RESID 84 (L): 0.199 0.453 ----- -2.810 -0.286 -0.232 RESID 85 (K): 1.540 0.448 ----- -2.189 -0.235 0.625 RESID 86 (V): 0.162 0.356 ----- -3.402 -1.510 0.837 RESID 87 (E): -0.214 -0.012 ----- -3.110 -1.276 0.043 RESID 88 (T): -2.773 0.100 ----- -3.465 -1.841 -0.471 RESID 89 (G): -7.159 ----- ----- -2.705 ----- -0.117 RESID 90 (S): 3.213 -0.053 ----- -2.436 -3.090 0.208 RESID 91 (E): 2.880 -0.469 ----- -1.482 -2.389 1.942 RESID 92 (A): -1.289 -0.525 ----- -2.120 -2.349 -0.326 RESID 93 (G): -3.075 ----- ----- -3.149 ----- 0.469 RESID 94 (T): 0.540 -0.466 ----- -0.048 -3.063 0.533 RESID 95 (Y): -0.072 -0.531 ----- -2.773 -1.627 0.948 RESID 96 (K): -1.251 0.183 ----- -3.696 -2.611 -0.526 RESID 97 (K): 5.288 0.222 ----- -1.934 -1.812 0.184 RESID 98 (Q): 0.171 -0.306 ----- -1.482 -2.513 0.549 DATA CS_STAT_INFO N RMS: 2.797 ppm Count: 94 Average Difference: -0.280 +/- 2.798 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 86 Average Difference: 0.050 +/- 0.361 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: 2.836 ppm Count: 95 Average Difference: 2.646 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 2.947 ppm Count: 86 Average Difference: 2.566 +/- 1.458 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 93 Average Difference: -0.190 +/- 0.515 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.968 119.968 121.545 -1.577 RESID 2 (E): HA 4.009 4.009 4.363 -0.354 RESID 2 (E): CA 53.190 53.190 55.946 -2.756 RESID 2 (E): CB 27.574 27.574 31.252 -3.678 RESID 2 (E): H 8.212 8.212 8.365 -0.153 RESID 3 (D): N 122.057 122.057 125.768 -3.711 RESID 3 (D): HA 4.509 4.509 4.789 -0.280 RESID 3 (D): CA 50.691 50.691 53.117 -2.426 RESID 3 (D): CB 38.121 38.121 39.635 -1.514 RESID 3 (D): H 8.209 8.209 8.566 -0.357 RESID 4 (W): N 121.397 121.397 122.064 -0.667 RESID 4 (W): HA 4.749 4.749 4.371 0.378 RESID 4 (W): CA 53.792 53.792 57.906 -4.114 RESID 4 (W): CB 27.994 27.994 29.515 -1.521 RESID 4 (W): H 7.614 7.614 7.680 -0.066 RESID 5 (T): N 117.669 117.669 119.046 -1.377 RESID 5 (T): HA 4.733 4.733 4.475 0.258 RESID 5 (T): CA 57.170 57.170 61.766 -4.596 RESID 5 (T): CB 68.444 68.444 69.554 -1.110 RESID 5 (T): H 9.387 9.387 8.465 0.922 RESID 6 (E): N 121.359 121.359 119.813 1.546 RESID 6 (E): HA 4.283 4.283 4.203 0.080 RESID 6 (E): CA 53.743 53.743 56.511 -2.768 RESID 6 (E): CB 28.184 28.184 30.138 -1.954 RESID 6 (E): H 8.027 8.027 8.518 -0.491 RESID 7 (L): N 126.701 126.701 126.115 0.586 RESID 7 (L): HA 4.217 4.217 4.435 -0.218 RESID 7 (L): CA 52.720 52.720 54.858 -2.138 RESID 7 (L): CB 40.595 40.595 43.027 -2.432 RESID 7 (L): H 8.626 8.626 8.536 0.090 RESID 8 (N): N 121.528 121.528 122.181 -0.653 RESID 8 (N): HA 4.611 4.611 5.060 -0.449 RESID 8 (N): CA 49.652 49.652 51.907 -2.255 RESID 8 (N): CB 38.102 38.102 40.831 -2.729 RESID 8 (N): H 9.218 9.218 8.907 0.311 RESID 9 (S): N 109.319 109.319 115.506 -6.187 RESID 9 (S): HA 4.045 4.045 4.480 -0.435 RESID 9 (S): CA 58.381 58.381 58.859 -0.478 RESID 9 (S): CB 60.521 60.521 61.643 -1.122 RESID 9 (S): H 8.268 8.268 8.820 -0.552 RESID 10 (N): N 117.403 117.403 118.647 -1.244 RESID 10 (N): HA 4.872 4.872 4.866 0.006 RESID 10 (N): CA 52.508 52.508 54.371 -1.863 RESID 10 (N): CB 37.905 37.905 40.096 -2.192 RESID 10 (N): H 8.610 8.610 8.397 0.213 RESID 11 (N): N 119.053 119.053 120.838 -1.785 RESID 11 (N): HA 4.396 4.396 4.644 -0.248 RESID 11 (N): CA 51.832 51.832 55.696 -3.864 RESID 11 (N): CB 34.355 34.355 38.054 -3.699 RESID 11 (N): H 8.614 8.614 8.833 -0.219 RESID 12 (I): N 117.943 117.943 120.211 -2.268 RESID 12 (I): HA 4.185 4.185 4.019 0.166 RESID 12 (I): CA 55.309 55.309 62.325 -7.016 RESID 12 (I): CB 36.651 36.651 38.230 -1.579 RESID 12 (I): H 7.041 7.041 7.461 -0.420 RESID 13 (I): N 118.354 118.354 119.873 -1.519 RESID 13 (I): HA 3.800 3.800 4.123 -0.323 RESID 13 (I): CA 58.469 58.469 61.354 -2.885 RESID 13 (I): CB 34.584 34.584 35.592 -1.008 RESID 13 (I): H 6.635 6.635 7.332 -0.697 RESID 14 (G): N 114.150 114.150 113.264 0.886 RESID 14 (G): CA 41.496 41.496 44.380 -2.884 RESID 14 (G): H 8.842 8.842 8.322 0.520 RESID 15 (Y): N 119.014 119.014 118.819 0.195 RESID 15 (Y): HA 4.961 4.961 4.778 0.183 RESID 15 (Y): CA 54.499 54.499 57.656 -3.156 RESID 15 (Y): CB 38.075 38.075 39.807 -1.732 RESID 15 (Y): H 8.264 8.264 8.425 -0.161 RESID 16 (W): N 124.101 124.101 121.173 2.928 RESID 16 (W): HA 5.175 5.175 5.410 -0.235 RESID 16 (W): CA 52.970 52.970 56.438 -3.468 RESID 16 (W): CB 28.341 28.341 31.938 -3.597 RESID 16 (W): H 9.497 9.497 9.255 0.242 RESID 17 (S): N 115.863 115.863 119.039 -3.176 RESID 17 (S): HA 6.272 6.272 5.733 0.539 RESID 17 (S): CA 53.039 53.039 55.925 -2.885 RESID 17 (S): CB 63.415 63.415 65.531 -2.116 RESID 17 (S): H 9.182 9.182 9.235 -0.053 RESID 18 (T): N 119.520 119.520 120.037 -0.517 RESID 18 (T): CB 67.199 67.199 69.564 -2.365 RESID 18 (T): H 8.996 8.996 8.401 0.595 RESID 19 (G): N 110.006 110.006 108.114 1.892 RESID 19 (G): CA 42.615 42.615 45.011 -2.397 RESID 19 (G): H 8.206 8.206 7.444 0.762 RESID 20 (I): N 111.313 111.313 111.978 -0.665 RESID 20 (I): HA 3.519 3.519 3.425 0.094 RESID 20 (I): CA 57.765 57.765 60.214 -2.449 RESID 20 (I): CB 37.839 37.839 39.683 -1.844 RESID 20 (I): H 7.953 7.953 8.102 -0.149 RESID 21 (E): N 119.547 119.547 120.611 -1.064 RESID 21 (E): HA 4.463 4.463 4.589 -0.126 RESID 21 (E): CA 52.227 52.227 54.896 -2.669 RESID 21 (E): CB 29.468 29.468 31.471 -2.003 RESID 21 (E): H 7.514 7.514 7.579 -0.065 RESID 22 (G): N 109.534 109.534 110.745 -1.211 RESID 22 (G): CA 43.582 43.582 46.972 -3.390 RESID 22 (G): H 8.457 8.457 8.813 -0.356 RESID 23 (T): N 124.632 124.632 120.313 4.319 RESID 23 (T): HA 5.271 5.271 5.218 0.053 RESID 23 (T): CA 60.060 60.060 61.586 -1.526 RESID 23 (T): CB 65.680 65.680 71.263 -5.582 RESID 23 (T): H 8.881 8.881 7.996 0.885 RESID 24 (H): N 122.881 122.881 121.761 1.120 RESID 24 (H): HA 4.780 4.780 5.115 -0.335 RESID 24 (H): CA 50.970 50.970 54.454 -3.484 RESID 24 (H): CB 27.898 27.898 32.007 -4.109 RESID 24 (H): H 8.919 8.919 9.093 -0.174 RESID 25 (K): N 119.738 119.738 119.210 0.528 RESID 25 (K): HA 5.437 5.437 5.088 0.349 RESID 25 (K): CA 52.650 52.650 55.508 -2.858 RESID 25 (K): CB 33.277 33.277 36.402 -3.125 RESID 25 (K): H 8.816 8.816 8.756 0.060 RESID 26 (L): N 126.017 126.017 123.009 3.008 RESID 26 (L): HA 5.825 5.825 5.453 0.372 RESID 26 (L): CA 51.614 51.614 52.989 -1.375 RESID 26 (L): CB 44.544 44.544 45.437 -0.893 RESID 26 (L): H 9.420 9.420 8.724 0.696 RESID 27 (L): N 128.825 128.825 122.994 5.831 RESID 27 (L): HA 5.417 5.417 5.346 0.071 RESID 27 (L): CA 50.740 50.740 54.078 -3.338 RESID 27 (L): CB 44.569 44.569 47.274 -2.705 RESID 27 (L): H 9.475 9.475 9.097 0.378 RESID 28 (S): N 117.701 117.701 113.692 4.009 RESID 28 (S): HA 5.337 5.337 5.272 0.065 RESID 28 (S): CA 53.530 53.530 56.734 -3.204 RESID 28 (S): CB 63.368 63.368 65.780 -2.412 RESID 28 (S): H 8.859 8.859 8.534 0.326 RESID 29 (F): N 117.319 117.319 121.283 -3.964 RESID 29 (F): HA 4.679 4.679 4.864 -0.185 RESID 29 (F): CA 54.565 54.565 57.727 -3.162 RESID 29 (F): CB 39.104 39.104 42.489 -3.385 RESID 29 (F): H 8.401 8.401 8.565 -0.164 RESID 30 (D): N 123.741 123.741 125.795 -2.054 RESID 30 (D): HA 5.217 5.217 4.880 0.337 RESID 30 (D): CA 50.408 50.408 53.848 -3.440 RESID 30 (D): CB 41.148 41.148 42.755 -1.607 RESID 30 (D): H 9.573 9.573 8.467 1.106 RESID 31 (E): N 127.123 127.123 118.225 8.898 RESID 31 (E): HA 4.127 4.127 4.253 -0.126 RESID 31 (E): CA 56.324 56.324 58.179 -1.855 RESID 31 (E): CB 27.283 27.283 30.223 -2.940 RESID 31 (E): H 9.718 9.718 8.564 1.154 RESID 32 (D): N 119.011 119.011 117.310 1.701 RESID 32 (D): HA 4.443 4.443 4.784 -0.341 RESID 32 (D): CA 50.919 50.919 54.101 -3.182 RESID 32 (D): CB 37.344 37.344 41.088 -3.744 RESID 32 (D): H 8.911 8.911 8.205 0.706 RESID 33 (G): N 106.215 106.215 108.662 -2.447 RESID 33 (G): CA 43.879 43.879 44.855 -0.976 RESID 33 (G): H 7.781 7.781 8.155 -0.374 RESID 34 (T): N 111.570 111.570 112.488 -0.918 RESID 34 (T): HA 5.474 5.474 4.999 0.475 RESID 34 (T): CA 57.389 57.389 60.286 -2.897 RESID 34 (T): CB 69.991 69.991 71.373 -1.382 RESID 34 (T): H 7.863 7.863 7.934 -0.071 RESID 35 (G): N 106.781 106.781 106.486 0.295 RESID 35 (G): CA 43.233 43.233 43.612 -0.379 RESID 35 (G): H 8.235 8.235 8.010 0.225 RESID 36 (S): N 113.807 113.807 113.408 0.399 RESID 36 (S): HA 4.659 4.659 4.944 -0.285 RESID 36 (S): CA 54.509 54.509 57.734 -3.225 RESID 36 (S): CB 64.821 64.821 67.294 -2.473 RESID 36 (S): H 8.182 8.182 8.320 -0.138 RESID 37 (F): N 120.041 120.041 122.759 -2.718 RESID 37 (F): HA 5.885 5.885 5.433 0.452 RESID 37 (F): CA 52.308 52.308 56.069 -3.761 RESID 37 (F): CB 41.174 41.174 43.499 -2.325 RESID 37 (F): H 8.829 8.829 9.034 -0.205 RESID 38 (G): N 115.263 115.263 112.609 2.654 RESID 38 (G): CA 42.092 42.092 43.742 -1.650 RESID 38 (G): H 8.936 8.936 9.070 -0.134 RESID 39 (I): N 119.791 119.791 120.439 -0.648 RESID 39 (I): HA 4.292 4.292 4.701 -0.409 RESID 39 (I): CA 58.280 58.280 60.251 -1.971 RESID 39 (I): CB 36.838 36.838 41.608 -4.770 RESID 39 (I): H 7.724 7.724 7.911 -0.187 RESID 40 (Y): N 125.748 125.748 125.797 -0.049 RESID 40 (Y): HA 4.742 4.742 4.966 -0.224 RESID 40 (Y): CA 53.881 53.881 56.249 -2.368 RESID 40 (Y): CB 39.894 39.894 41.278 -1.384 RESID 40 (Y): H 8.782 8.782 9.083 -0.301 RESID 41 (S): N 114.721 114.721 121.645 -6.924 RESID 41 (S): HA 4.689 4.689 4.840 -0.151 RESID 41 (S): CA 53.337 53.337 59.029 -5.692 RESID 41 (S): CB 60.205 60.205 63.202 -2.997 RESID 41 (S): H 8.708 8.708 8.996 -0.288 RESID 42 (N): N 124.063 124.063 127.003 -2.940 RESID 42 (N): HA 4.298 4.298 4.582 -0.284 RESID 42 (N): CA 54.083 54.083 56.550 -2.466 RESID 42 (N): CB 34.720 34.720 37.884 -3.164 RESID 42 (N): H 9.239 9.239 9.215 0.024 RESID 43 (A): N 125.505 125.505 123.350 2.155 RESID 43 (A): HA 4.576 4.576 4.771 -0.195 RESID 43 (A): CA 50.170 50.170 52.110 -1.940 RESID 43 (A): CB 16.678 16.678 20.927 -4.250 RESID 43 (A): H 8.468 8.468 8.097 0.371 RESID 44 (T): N 119.056 119.056 117.731 1.325 RESID 44 (T): HA 4.550 4.550 4.720 -0.170 RESID 44 (T): CA 58.028 58.028 59.413 -1.385 RESID 44 (T): CB 68.176 68.176 70.284 -2.108 RESID 44 (T): H 8.420 8.420 8.319 0.101 RESID 45 (P): HA 3.797 3.797 4.042 -0.245 RESID 45 (P): CA 60.280 60.280 62.778 -2.498 RESID 45 (P): CB 28.488 28.488 31.623 -3.135 RESID 46 (I): N 124.607 124.607 121.637 2.970 RESID 46 (I): HA 4.023 4.023 4.318 -0.295 RESID 46 (I): CA 58.609 58.609 60.826 -2.217 RESID 46 (I): CB 35.652 35.652 38.166 -2.514 RESID 46 (I): H 8.998 8.998 8.620 0.378 RESID 47 (S): N 112.826 112.826 116.227 -3.401 RESID 47 (S): HA 4.474 4.474 4.581 -0.107 RESID 47 (S): CA 54.926 54.926 58.277 -3.351 RESID 47 (S): CB 62.419 62.419 65.075 -2.656 RESID 47 (S): H 7.439 7.439 7.411 0.028 RESID 48 (F): N 123.266 123.266 123.658 -0.392 RESID 48 (F): HA 5.194 5.194 5.395 -0.201 RESID 48 (F): CA 55.624 55.624 57.578 -1.954 RESID 48 (F): CB 40.000 40.000 41.880 -1.880 RESID 48 (F): H 8.238 8.238 8.455 -0.217 RESID 49 (Q): N 123.564 123.564 123.947 -0.383 RESID 49 (Q): HA 4.935 4.935 3.981 0.954 RESID 49 (Q): CA 51.294 51.294 54.587 -3.293 RESID 49 (Q): CB 29.688 29.688 32.421 -2.733 RESID 49 (Q): H 8.607 8.607 8.492 0.115 RESID 50 (M): N 120.626 120.626 117.827 2.799 RESID 50 (M): HA 4.637 4.637 4.772 -0.135 RESID 50 (M): CA 51.562 51.562 54.912 -3.350 RESID 50 (M): CB 33.549 33.549 38.019 -4.470 RESID 50 (M): H 9.071 9.071 8.191 0.879 RESID 51 (F): N 112.996 112.996 115.148 -2.152 RESID 51 (F): HA 4.928 4.928 5.038 -0.110 RESID 51 (F): CA 53.899 53.899 56.255 -2.356 RESID 51 (F): CB 38.018 38.018 41.064 -3.046 RESID 52 (D): N 118.727 118.727 119.992 -1.265 RESID 52 (D): HA 5.640 5.640 4.530 1.110 RESID 52 (D): CA 50.264 50.264 52.415 -2.151 RESID 52 (D): CB 38.971 38.971 43.500 -4.529 RESID 52 (D): H 8.469 8.469 8.252 0.217 RESID 53 (Y): N 115.709 115.709 114.872 0.837 RESID 53 (Y): HA 6.351 6.351 5.634 0.717 RESID 53 (Y): CA 53.296 53.296 56.118 -2.822 RESID 53 (Y): CB 40.764 40.764 42.556 -1.792 RESID 53 (Y): H 8.725 8.725 8.239 0.486 RESID 54 (K): N 118.766 118.766 119.341 -0.575 RESID 54 (K): HA 4.445 4.445 4.935 -0.490 RESID 54 (K): CA 52.187 52.187 54.545 -2.358 RESID 54 (K): CB 34.819 34.819 36.930 -2.111 RESID 54 (K): H 8.972 8.972 8.896 0.076 RESID 55 (I): N 122.406 122.406 119.894 2.512 RESID 55 (I): HA 4.796 4.796 4.956 -0.160 RESID 55 (I): CA 56.172 56.172 59.308 -3.136 RESID 55 (I): CB 33.404 33.404 36.802 -3.398 RESID 55 (I): H 8.832 8.832 8.517 0.315 RESID 56 (E): N 128.507 128.507 125.790 2.717 RESID 56 (E): HA 4.575 4.575 4.470 0.105 RESID 56 (E): CA 52.300 52.300 56.684 -4.384 RESID 56 (E): CB 30.432 30.432 30.672 -0.240 RESID 56 (E): H 8.787 8.787 8.915 -0.128 RESID 57 (E): N 125.606 125.606 118.259 7.347 RESID 57 (E): HA 3.809 3.809 4.425 -0.616 RESID 57 (E): CA 54.254 54.254 56.932 -2.678 RESID 57 (E): CB 25.445 25.445 29.788 -4.343 RESID 57 (E): H 9.296 9.296 8.388 0.908 RESID 58 (G): N 103.913 103.913 107.488 -3.575 RESID 58 (G): CA 43.401 43.401 46.079 -2.678 RESID 58 (G): H 8.267 8.267 8.568 -0.301 RESID 59 (R): N 119.125 119.125 117.421 1.704 RESID 59 (R): HA 4.787 4.787 4.605 0.182 RESID 59 (R): CA 51.812 51.812 54.486 -2.674 RESID 59 (R): CB 32.023 32.023 33.868 -1.845 RESID 59 (R): H 7.840 7.840 7.561 0.279 RESID 60 (I): N 118.464 118.464 119.311 -0.847 RESID 60 (I): HA 4.409 4.409 4.578 -0.169 RESID 60 (I): CA 58.461 58.461 61.636 -3.175 RESID 60 (I): CB 36.943 36.943 39.594 -2.651 RESID 60 (I): H 8.150 8.150 8.476 -0.326 RESID 61 (Y): N 130.267 130.267 127.593 2.674 RESID 61 (Y): HA 4.399 4.399 4.930 -0.531 RESID 61 (Y): CA 53.435 53.435 55.874 -2.439 RESID 61 (Y): CB 37.443 37.443 40.171 -2.728 RESID 61 (Y): H 9.304 9.304 8.481 0.823 RESID 62 (I): N 129.152 129.152 127.608 1.544 RESID 62 (I): HA 4.035 4.035 4.308 -0.273 RESID 62 (I): CA 55.538 55.538 58.819 -3.281 RESID 62 (I): CB 33.654 33.654 37.481 -3.827 RESID 62 (I): H 8.326 8.326 8.538 -0.212 RESID 63 (Y): N 119.836 119.836 118.850 0.986 RESID 63 (Y): HA 4.563 4.563 4.451 0.112 RESID 63 (Y): CA 52.035 52.035 56.499 -4.464 RESID 63 (Y): CB 36.267 36.267 40.499 -4.232 RESID 63 (Y): H 8.397 8.397 8.025 0.372 RESID 64 (D): N 117.747 117.747 120.941 -3.194 RESID 64 (D): HA 4.270 4.270 4.594 -0.324 RESID 64 (D): CA 51.384 51.384 54.299 -2.915 RESID 64 (D): CB 35.510 35.510 42.619 -7.109 RESID 64 (D): H 8.570 8.570 7.607 0.963 RESID 65 (V): N 117.619 117.619 124.373 -6.754 RESID 65 (V): HA 4.329 4.329 4.898 -0.569 RESID 65 (V): CA 61.015 61.015 59.651 1.364 RESID 65 (V): CB 29.350 29.350 35.235 -5.885 RESID 65 (V): H 8.116 8.116 7.902 0.214 RESID 66 (Y): N 127.317 127.317 125.945 1.372 RESID 66 (Y): HA 4.567 4.567 5.137 -0.570 RESID 66 (Y): CA 53.116 53.116 55.691 -2.575 RESID 66 (Y): CB 39.090 39.090 40.212 -1.122 RESID 66 (Y): H 8.911 8.911 9.202 -0.291 RESID 67 (P): HA 3.778 3.778 4.345 -0.567 RESID 67 (P): CA 60.736 60.736 64.460 -3.724 RESID 67 (P): CB 32.039 32.039 31.863 0.176 RESID 68 (D): N 122.446 122.446 120.381 2.065 RESID 68 (D): HA 4.595 4.595 4.686 -0.091 RESID 68 (D): CA 51.405 51.405 52.845 -1.440 RESID 68 (D): CB 37.732 37.732 41.799 -4.067 RESID 68 (D): H 8.017 8.017 7.892 0.125 RESID 69 (E): N 121.842 121.842 124.586 -2.744 RESID 69 (E): HA 4.167 4.167 4.238 -0.071 RESID 69 (E): CA 54.191 54.191 57.175 -2.983 RESID 69 (E): CB 27.200 27.200 30.217 -3.017 RESID 69 (E): H 8.109 8.109 8.514 -0.405 RESID 70 (K): N 121.975 121.975 124.205 -2.230 RESID 70 (K): HA 4.532 4.532 4.456 0.076 RESID 70 (K): CA 52.097 52.097 55.142 -3.045 RESID 70 (K): CB 33.247 33.247 33.631 -0.384 RESID 70 (K): H 7.646 7.646 8.073 -0.427 RESID 71 (T): N 120.177 120.177 117.365 2.812 RESID 71 (T): HA 4.386 4.386 4.335 0.051 RESID 71 (T): CA 58.759 58.759 60.536 -1.777 RESID 71 (T): CB 66.724 66.724 69.315 -2.591 RESID 71 (T): H 8.258 8.258 8.179 0.079 RESID 72 (P): HA 4.389 4.389 4.026 0.363 RESID 72 (P): CA 61.688 61.688 63.079 -1.391 RESID 72 (P): CB 31.440 31.440 32.252 -0.812 RESID 73 (Y): N 118.747 118.747 115.094 3.653 RESID 73 (Y): HA 4.857 4.857 4.809 0.048 RESID 73 (Y): CA 52.643 52.643 56.094 -3.451 RESID 73 (Y): CB 37.470 37.470 38.924 -1.454 RESID 73 (Y): H 7.988 7.988 7.472 0.516 RESID 74 (Y): N 114.692 114.692 118.928 -4.236 RESID 74 (Y): HA 5.548 5.548 5.589 -0.041 RESID 74 (Y): CA 53.855 53.855 57.822 -3.967 RESID 74 (Y): CB 39.316 39.316 40.517 -1.201 RESID 74 (Y): H 8.370 8.370 8.601 -0.231 RESID 75 (L): N 120.717 120.717 123.574 -2.857 RESID 75 (L): HA 4.456 4.456 4.767 -0.311 RESID 75 (L): CA 50.648 50.648 53.902 -3.254 RESID 75 (L): CB 41.979 41.979 46.054 -4.075 RESID 75 (L): H 9.467 9.467 9.066 0.401 RESID 76 (D): N 123.675 123.675 124.907 -1.232 RESID 76 (D): HA 5.041 5.041 5.031 0.010 RESID 76 (D): CA 51.324 51.324 54.928 -3.604 RESID 76 (D): CB 39.376 39.376 41.728 -2.353 RESID 76 (D): H 7.825 7.825 8.782 -0.957 RESID 77 (C): N 118.147 118.147 119.019 -0.872 RESID 77 (C): HA 5.514 5.514 5.140 0.374 RESID 77 (C): CA 53.205 53.205 56.095 -2.890 RESID 77 (C): CB 30.347 30.347 31.913 -1.565 RESID 77 (C): H 8.504 8.504 8.526 -0.022 RESID 78 (K): N 119.791 119.791 117.928 1.863 RESID 78 (K): HA 4.398 4.398 4.530 -0.132 RESID 78 (K): CA 52.033 52.033 54.687 -2.654 RESID 78 (K): CB 33.618 33.618 35.648 -2.030 RESID 78 (K): H 8.483 8.483 8.435 0.048 RESID 79 (I): N 122.179 122.179 119.803 2.376 RESID 79 (I): HA 5.410 5.410 4.831 0.579 RESID 79 (I): CA 56.581 56.581 59.642 -3.061 RESID 79 (I): CB 41.302 41.302 42.017 -0.715 RESID 79 (I): H 8.923 8.923 8.762 0.161 RESID 80 (S): N 122.640 122.640 119.234 3.406 RESID 80 (S): HA 4.760 4.760 5.140 -0.380 RESID 80 (S): CB 62.504 62.504 64.516 -2.012 RESID 80 (S): H 9.150 9.150 8.610 0.540 RESID 81 (G): N 111.781 111.781 110.621 1.160 RESID 81 (G): CA 44.910 44.910 45.848 -0.938 RESID 81 (G): H 8.832 8.832 7.809 1.023 RESID 82 (T): N 110.902 110.902 114.968 -4.066 RESID 82 (T): HA 4.541 4.541 4.338 0.203 RESID 82 (T): CA 58.833 58.833 62.901 -4.068 RESID 82 (T): H 8.284 8.284 8.274 0.010 RESID 83 (T): N 119.808 119.808 119.872 -0.064 RESID 83 (T): HA 5.576 5.576 5.001 0.575 RESID 83 (T): CA 59.711 59.711 63.581 -3.870 RESID 83 (T): CB 68.486 68.486 69.871 -1.385 RESID 83 (T): H 8.178 8.178 7.914 0.264 RESID 84 (L): N 128.946 128.946 128.611 0.335 RESID 84 (L): HA 4.787 4.787 4.885 -0.098 RESID 84 (L): CA 50.979 50.979 53.421 -2.442 RESID 84 (L): CB 43.114 43.114 44.870 -1.756 RESID 84 (L): H 9.103 9.103 8.511 0.592 RESID 85 (K): N 129.439 129.439 128.213 1.226 RESID 85 (K): HA 5.220 5.220 4.785 0.435 RESID 85 (K): CA 52.028 52.028 54.739 -2.711 RESID 85 (K): CB 32.656 32.656 33.574 -0.918 RESID 85 (K): H 9.336 9.336 8.708 0.628 RESID 86 (V): N 127.719 127.719 127.883 -0.164 RESID 86 (V): HA 4.279 4.279 3.815 0.464 RESID 86 (V): CA 59.179 59.179 63.526 -4.347 RESID 86 (V): CB 29.826 29.826 32.026 -2.200 RESID 86 (V): H 9.122 9.122 8.935 0.187 RESID 87 (E): N 126.504 126.504 127.647 -1.143 RESID 87 (E): HA 4.215 4.215 4.456 -0.241 RESID 87 (E): CA 55.427 55.427 57.794 -2.366 RESID 87 (E): CB 29.038 29.038 31.204 -2.166 RESID 87 (E): H 8.960 8.960 8.971 -0.011 RESID 88 (T): N 109.146 109.146 111.706 -2.560 RESID 88 (T): HA 4.560 4.560 4.492 0.068 RESID 88 (T): CA 57.802 57.802 61.304 -3.502 RESID 88 (T): CB 69.805 69.805 70.757 -0.952 RESID 88 (T): H 7.079 7.079 7.636 -0.557 RESID 89 (G): N 102.665 102.665 110.931 -8.266 RESID 89 (G): CA 42.083 42.083 44.630 -2.547 RESID 89 (G): H 7.984 7.984 8.143 -0.159 RESID 90 (S): N 118.973 118.973 116.560 2.413 RESID 90 (S): HA 4.103 4.103 4.098 0.005 RESID 90 (S): CA 58.840 58.840 60.913 -2.073 RESID 90 (S): CB 60.079 60.079 63.137 -3.058 RESID 90 (S): H 8.854 8.854 8.907 -0.053 RESID 91 (E): N 120.699 120.699 119.023 1.676 RESID 91 (E): HA 3.676 3.676 4.333 -0.657 RESID 91 (E): CA 54.571 54.571 55.832 -1.261 RESID 91 (E): CB 26.627 26.627 28.860 -2.233 RESID 91 (E): H 10.220 10.220 8.355 1.865 RESID 92 (A): N 121.411 121.411 123.448 -2.037 RESID 92 (A): HA 3.691 3.691 4.057 -0.366 RESID 92 (A): CA 50.916 50.916 53.563 -2.647 RESID 92 (A): CB 16.118 16.118 17.948 -1.829 RESID 92 (A): H 7.014 7.014 7.295 -0.281 RESID 93 (G): N 109.056 109.056 110.835 -1.779 RESID 93 (G): CA 42.601 42.601 45.371 -2.770 RESID 93 (G): H 8.706 8.706 7.608 1.098 RESID 94 (T): N 117.255 117.255 113.629 3.626 RESID 94 (T): HA 4.831 4.831 5.203 -0.372 RESID 94 (T): CA 60.491 60.491 60.944 -0.453 RESID 94 (T): CB 66.403 66.403 69.732 -3.329 RESID 94 (T): H 8.637 8.637 8.071 0.566 RESID 95 (Y): N 127.051 127.051 125.066 1.985 RESID 95 (Y): HA 4.564 4.564 5.246 -0.682 RESID 95 (Y): CA 53.889 53.889 56.371 -2.482 RESID 95 (Y): CB 39.733 39.733 42.860 -3.127 RESID 95 (Y): H 10.060 10.060 9.425 0.635 RESID 96 (K): N 119.487 119.487 120.271 -0.784 RESID 96 (K): HA 5.668 5.668 5.397 0.271 RESID 96 (K): CA 50.781 50.781 53.848 -3.067 RESID 96 (K): CB 31.840 31.840 34.966 -3.126 RESID 96 (K): H 8.960 8.960 9.268 -0.308 RESID 97 (K): N 128.866 128.866 126.276 2.590 RESID 97 (K): HA 3.701 3.701 3.645 0.056 RESID 97 (K): CA 55.022 55.022 57.283 -2.261 RESID 97 (K): CB 30.744 30.744 32.432 -1.688 RESID 97 (K): H 8.729 8.729 8.538 0.191 RESID 98 (Q): N 127.056 127.056 122.662 4.394 RESID 98 (Q): HA 4.244 4.244 4.330 -0.086 RESID 98 (Q): CA 52.689 52.689 54.916 -2.227 RESID 98 (Q): CB 28.065 28.065 29.608 -1.543 RESID 98 (Q): H 8.992 8.992 8.549 0.443 N HA C CA CB H RESID 3 (D): -3.711 -0.280 ----- -2.426 -1.514 -0.357 RESID 4 (W): -0.667 0.378 ----- -4.114 -1.521 -0.066 RESID 5 (T): -1.377 0.258 ----- -4.596 -1.110 0.922 RESID 6 (E): 1.546 0.080 ----- -2.768 -1.954 -0.491 RESID 7 (L): 0.586 -0.218 ----- -2.138 -2.432 0.090 RESID 8 (N): -0.653 -0.449 ----- -2.255 -2.729 0.311 RESID 9 (S): -6.187 -0.435 ----- -0.478 -1.122 -0.552 RESID 10 (N): -1.244 0.006 ----- -1.863 -2.192 0.213 RESID 11 (N): -1.785 -0.248 ----- -3.864 -3.699 -0.219 RESID 12 (I): -2.268 0.166 ----- -7.016 -1.579 -0.420 RESID 13 (I): -1.519 -0.323 ----- -2.885 -1.008 -0.697 RESID 14 (G): 0.886 ----- ----- -2.884 ----- 0.520 RESID 15 (Y): 0.195 0.183 ----- -3.156 -1.732 -0.161 RESID 16 (W): 2.928 -0.235 ----- -3.468 -3.597 0.242 RESID 17 (S): -3.176 0.539 ----- -2.885 -2.116 -0.053 RESID 18 (T): -0.517 ----- ----- ----- -2.365 0.595 RESID 19 (G): 1.892 ----- ----- -2.397 ----- 0.762 RESID 20 (I): -0.665 0.094 ----- -2.449 -1.844 -0.149 RESID 21 (E): -1.064 -0.126 ----- -2.669 -2.003 -0.065 RESID 22 (G): -1.211 ----- ----- -3.390 ----- -0.356 RESID 23 (T): 4.319 0.053 ----- -1.526 -5.582 0.885 RESID 24 (H): 1.120 -0.335 ----- -3.484 -4.109 -0.174 RESID 25 (K): 0.528 0.349 ----- -2.858 -3.125 0.060 RESID 26 (L): 3.008 0.372 ----- -1.375 -0.893 0.696 RESID 27 (L): 5.831 0.071 ----- -3.338 -2.705 0.378 RESID 28 (S): 4.009 0.065 ----- -3.204 -2.412 0.326 RESID 29 (F): -3.964 -0.185 ----- -3.162 -3.385 -0.164 RESID 30 (D): -2.054 0.337 ----- -3.440 -1.607 1.106 RESID 31 (E): 8.898 -0.126 ----- -1.855 -2.940 1.154 RESID 32 (D): 1.701 -0.341 ----- -3.182 -3.744 0.706 RESID 33 (G): -2.447 ----- ----- -0.976 ----- -0.374 RESID 34 (T): -0.918 0.475 ----- -2.897 -1.382 -0.071 RESID 35 (G): 0.295 ----- ----- -0.379 ----- 0.225 RESID 36 (S): 0.399 -0.285 ----- -3.225 -2.473 -0.138 RESID 37 (F): -2.718 0.452 ----- -3.761 -2.325 -0.205 RESID 38 (G): 2.654 ----- ----- -1.650 ----- -0.134 RESID 39 (I): -0.648 -0.409 ----- -1.971 -4.770 -0.187 RESID 40 (Y): -0.049 -0.224 ----- -2.368 -1.384 -0.301 RESID 41 (S): -6.924 -0.151 ----- -5.692 -2.997 -0.288 RESID 42 (N): -2.940 -0.284 ----- -2.466 -3.164 0.024 RESID 43 (A): 2.155 -0.195 ----- -1.940 -4.250 0.371 RESID 44 (T): 1.325 -0.170 ----- -1.385 -2.108 0.101 RESID 45 (P): ----- -0.245 ----- -2.498 -3.135 ----- RESID 46 (I): 2.970 -0.295 ----- -2.217 -2.514 0.378 RESID 47 (S): -3.401 -0.107 ----- -3.351 -2.656 0.028 RESID 48 (F): -0.392 -0.201 ----- -1.954 -1.880 -0.217 RESID 49 (Q): -0.383 0.954 ----- -3.293 -2.733 0.115 RESID 50 (M): 2.799 -0.135 ----- -3.350 -4.470 0.879 RESID 51 (F): -2.152 -0.110 ----- -2.356 -3.046 ----- RESID 52 (D): -1.265 1.110 ----- -2.151 -4.529 0.217 RESID 53 (Y): 0.837 0.717 ----- -2.822 -1.792 0.486 RESID 54 (K): -0.575 -0.490 ----- -2.358 -2.111 0.076 RESID 55 (I): 2.512 -0.160 ----- -3.136 -3.398 0.315 RESID 56 (E): 2.717 0.105 ----- -4.384 -0.240 -0.128 RESID 57 (E): 7.347 -0.616 ----- -2.678 -4.343 0.908 RESID 58 (G): -3.575 ----- ----- -2.678 ----- -0.301 RESID 59 (R): 1.704 0.182 ----- -2.674 -1.845 0.279 RESID 60 (I): -0.847 -0.169 ----- -3.175 -2.651 -0.326 RESID 61 (Y): 2.674 -0.531 ----- -2.439 -2.728 0.823 RESID 62 (I): 1.544 -0.273 ----- -3.281 -3.827 -0.212 RESID 63 (Y): 0.986 0.112 ----- -4.464 -4.232 0.372 RESID 64 (D): -3.194 -0.324 ----- -2.915 -7.109 0.963 RESID 65 (V): -6.754 -0.569 ----- 1.364 -5.885 0.214 RESID 66 (Y): 1.372 -0.570 ----- -2.575 -1.122 -0.291 RESID 67 (P): ----- -0.567 ----- -3.724 0.176 ----- RESID 68 (D): 2.065 -0.091 ----- -1.440 -4.067 0.125 RESID 69 (E): -2.744 -0.071 ----- -2.983 -3.017 -0.405 RESID 70 (K): -2.230 0.076 ----- -3.045 -0.384 -0.427 RESID 71 (T): 2.812 0.051 ----- -1.777 -2.591 0.079 RESID 72 (P): ----- 0.363 ----- -1.391 -0.812 ----- RESID 73 (Y): 3.653 0.048 ----- -3.451 -1.454 0.516 RESID 74 (Y): -4.236 -0.041 ----- -3.967 -1.201 -0.231 RESID 75 (L): -2.857 -0.311 ----- -3.254 -4.075 0.401 RESID 76 (D): -1.232 0.010 ----- -3.604 -2.353 -0.957 RESID 77 (C): -0.872 0.374 ----- -2.890 -1.565 -0.022 RESID 78 (K): 1.863 -0.132 ----- -2.654 -2.030 0.048 RESID 79 (I): 2.376 0.579 ----- -3.061 -0.715 0.161 RESID 80 (S): 3.406 -0.380 ----- ----- -2.012 0.540 RESID 81 (G): 1.160 ----- ----- -0.938 ----- 1.023 RESID 82 (T): -4.066 0.203 ----- -4.068 ----- 0.010 RESID 83 (T): -0.064 0.575 ----- -3.870 -1.385 0.264 RESID 84 (L): 0.335 -0.098 ----- -2.442 -1.756 0.592 RESID 85 (K): 1.226 0.435 ----- -2.711 -0.918 0.628 RESID 86 (V): -0.164 0.464 ----- -4.347 -2.200 0.187 RESID 87 (E): -1.143 -0.241 ----- -2.366 -2.166 -0.011 RESID 88 (T): -2.560 0.068 ----- -3.502 -0.952 -0.557 RESID 89 (G): -8.266 ----- ----- -2.547 ----- -0.159 RESID 90 (S): 2.413 0.005 ----- -2.073 -3.058 -0.053 RESID 91 (E): 1.676 -0.657 ----- -1.261 -2.233 1.865 RESID 92 (A): -2.037 -0.366 ----- -2.647 -1.829 -0.281 RESID 93 (G): -1.779 ----- ----- -2.770 ----- 1.098 RESID 94 (T): 3.626 -0.372 ----- -0.453 -3.329 0.566 RESID 95 (Y): 1.985 -0.682 ----- -2.482 -3.127 0.635 RESID 96 (K): -0.784 0.271 ----- -3.067 -3.126 -0.308 RESID 97 (K): 2.590 0.056 ----- -2.261 -1.688 0.191 RESID 98 (Q): 4.394 -0.086 ----- -2.227 -1.543 0.443 DATA CS_STAT_INFO N RMS: 2.909 ppm Count: 94 Average Difference: 0.006 +/- 2.924 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 86 Average Difference: 0.042 +/- 0.358 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: 2.943 ppm Count: 95 Average Difference: 2.729 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 2.812 ppm Count: 86 Average Difference: 2.502 +/- 1.290 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 93 Average Difference: -0.155 +/- 0.482 ppm