For BMRB entry 25600: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.657 -0.380 RESID 2 (P): CA 61.221 61.221 62.575 -1.354 RESID 2 (P): CB 31.416 31.416 32.727 -1.311 RESID 3 (A): N 123.804 123.804 124.335 -0.531 RESID 3 (A): HA 4.206 4.206 4.705 -0.499 RESID 3 (A): CA 51.395 51.395 51.292 0.103 RESID 3 (A): CB 18.840 18.840 19.442 -0.602 RESID 3 (A): H 8.647 8.647 8.374 0.273 RESID 4 (A): N 124.059 124.059 126.917 -2.858 RESID 4 (A): HA 4.709 4.709 4.771 -0.062 RESID 4 (A): CA 50.022 50.022 50.135 -0.113 RESID 4 (A): CB 19.897 19.897 21.065 -1.168 RESID 4 (A): H 8.239 8.239 8.385 -0.146 RESID 5 (L): N 124.019 124.019 120.577 3.442 RESID 5 (L): HA 3.372 3.372 3.777 -0.405 RESID 5 (L): CA 55.008 55.008 55.489 -0.481 RESID 5 (L): CB 41.242 41.242 41.975 -0.733 RESID 5 (L): H 8.560 8.560 8.427 0.133 RESID 6 (V): N 123.356 123.356 120.714 2.642 RESID 6 (V): HA 4.097 4.097 4.284 -0.187 RESID 6 (V): CA 62.340 62.340 62.496 -0.156 RESID 6 (V): CB 32.948 32.948 33.720 -0.772 RESID 6 (V): H 9.119 9.119 7.793 1.326 RESID 7 (S): N 112.134 112.134 112.773 -0.639 RESID 7 (S): HA 4.445 4.445 4.781 -0.336 RESID 7 (S): CA 56.349 56.349 57.606 -1.257 RESID 7 (S): CB 64.361 64.361 66.387 -2.026 RESID 7 (S): H 7.680 7.680 7.658 0.022 RESID 8 (I): N 118.674 118.674 116.435 2.239 RESID 8 (I): HA 4.673 4.673 4.865 -0.192 RESID 8 (I): CA 59.146 59.146 59.846 -0.700 RESID 8 (I): CB 41.674 41.674 42.542 -0.868 RESID 8 (I): H 8.354 8.354 8.265 0.089 RESID 9 (S): N 121.318 121.318 120.685 0.633 RESID 9 (S): HA 4.863 4.863 4.963 -0.100 RESID 9 (S): CA 55.381 55.381 57.115 -1.734 RESID 9 (S): CB 64.243 64.243 63.965 0.278 RESID 9 (S): H 9.028 9.028 9.008 0.020 RESID 10 (V): N 127.509 127.509 120.891 6.618 RESID 10 (V): HA 5.050 5.050 4.796 0.254 RESID 10 (V): CA 60.912 60.912 60.399 0.513 RESID 10 (V): CB 33.387 33.387 33.554 -0.167 RESID 10 (V): H 8.911 8.911 8.418 0.493 RESID 11 (S): N 121.861 121.861 122.897 -1.036 RESID 11 (S): CB 64.373 64.373 63.614 0.759 RESID 11 (S): H 9.205 9.205 8.442 0.763 RESID 12 (P): HA 4.704 4.704 4.449 0.255 RESID 12 (P): CA 60.899 60.899 62.518 -1.619 RESID 12 (P): CB 34.089 34.089 32.145 1.944 RESID 13 (T): N 116.138 116.138 116.596 -0.458 RESID 13 (T): HA 4.770 4.770 4.513 0.257 RESID 13 (T): CA 60.153 60.153 61.688 -1.535 RESID 13 (T): CB 69.426 69.426 70.640 -1.214 RESID 13 (T): H 8.679 8.679 8.495 0.184 RESID 14 (N): N 124.457 124.457 124.735 -0.278 RESID 14 (N): HA 4.695 4.695 4.760 -0.065 RESID 14 (N): CA 53.128 53.128 52.264 0.864 RESID 14 (N): CB 36.593 36.593 39.797 -3.204 RESID 14 (N): H 8.710 8.710 8.572 0.138 RESID 15 (S): N 113.673 113.673 116.734 -3.061 RESID 15 (S): HA 4.648 4.648 4.534 0.114 RESID 15 (S): CA 55.644 55.644 57.332 -1.688 RESID 15 (S): CB 63.953 63.953 65.128 -1.175 RESID 15 (S): H 9.127 9.127 7.610 1.517 RESID 16 (T): N 113.579 113.579 113.118 0.461 RESID 16 (T): HA 4.976 4.976 5.028 -0.052 RESID 16 (T): CA 58.445 58.445 60.623 -2.178 RESID 16 (T): CB 70.534 70.534 70.560 -0.026 RESID 16 (T): H 7.962 7.962 8.278 -0.317 RESID 17 (V): N 121.479 121.479 119.857 1.622 RESID 17 (V): HA 4.320 4.320 4.685 -0.365 RESID 17 (V): CA 59.937 59.937 59.250 0.687 RESID 17 (V): CB 35.404 35.404 35.441 -0.037 RESID 17 (V): H 7.969 7.969 7.941 0.028 RESID 18 (A): N 126.014 126.014 125.770 0.244 RESID 18 (A): HA 4.175 4.175 4.262 -0.087 RESID 18 (A): CA 50.963 50.963 51.670 -0.707 RESID 18 (A): CB 18.922 18.922 19.508 -0.586 RESID 18 (A): H 7.756 7.756 8.257 -0.501 RESID 19 (K): N 119.741 119.741 121.341 -1.600 RESID 19 (K): HA 3.487 3.487 4.059 -0.572 RESID 19 (K): CA 57.772 57.772 57.541 0.231 RESID 19 (K): CB 31.602 31.602 32.227 -0.625 RESID 19 (K): H 7.893 7.893 8.643 -0.750 RESID 20 (G): N 116.709 116.709 113.651 3.058 RESID 20 (G): CA 43.763 43.763 45.076 -1.313 RESID 20 (G): H 8.615 8.615 8.581 0.034 RESID 21 (L): N 123.004 123.004 123.744 -0.740 RESID 21 (L): HA 4.588 4.588 4.631 -0.043 RESID 21 (L): CA 53.365 53.365 54.674 -1.309 RESID 21 (L): CB 40.962 40.962 46.407 -5.445 RESID 21 (L): H 8.013 8.013 7.957 0.056 RESID 22 (Q): N 117.504 117.504 117.806 -0.302 RESID 22 (Q): HA 5.128 5.128 5.120 0.008 RESID 22 (Q): CA 53.669 53.669 54.538 -0.869 RESID 22 (Q): CB 30.914 30.914 32.238 -1.324 RESID 22 (Q): H 8.223 8.223 8.241 -0.018 RESID 23 (E): N 118.125 118.125 122.340 -4.215 RESID 23 (E): HA 4.563 4.563 4.620 -0.057 RESID 23 (E): CA 52.867 52.867 54.577 -1.710 RESID 23 (E): CB 32.874 32.874 33.621 -0.747 RESID 23 (E): H 8.188 8.188 8.793 -0.605 RESID 24 (N): N 125.841 125.841 120.261 5.580 RESID 24 (N): HA 4.778 4.778 5.015 -0.237 RESID 24 (N): CA 52.511 52.511 52.565 -0.054 RESID 24 (N): CB 39.746 39.746 40.229 -0.483 RESID 24 (N): H 9.391 9.391 8.349 1.042 RESID 25 (F): N 122.823 122.823 120.897 1.926 RESID 25 (F): HA 4.651 4.651 4.906 -0.255 RESID 25 (F): CA 57.123 57.123 56.334 0.789 RESID 25 (F): CB 39.059 39.059 42.715 -3.656 RESID 25 (F): H 8.062 8.062 8.018 0.044 RESID 26 (K): N 119.114 119.114 120.290 -1.176 RESID 26 (K): HA 5.244 5.244 4.642 0.602 RESID 26 (K): CA 52.976 52.976 56.478 -3.502 RESID 26 (K): CB 34.661 34.661 35.825 -1.164 RESID 26 (K): H 9.255 9.255 8.733 0.522 RESID 27 (A): N 125.586 125.586 128.877 -3.291 RESID 27 (A): HA 5.262 5.262 4.909 0.353 RESID 27 (A): CA 48.817 48.817 51.261 -2.444 RESID 27 (A): CB 21.160 21.160 21.556 -0.396 RESID 27 (A): H 9.120 9.120 8.990 0.130 RESID 28 (T): N 120.627 120.627 121.601 -0.974 RESID 28 (T): HA 4.837 4.837 4.939 -0.102 RESID 28 (T): CA 60.566 60.566 61.690 -1.124 RESID 28 (T): CB 69.478 69.478 71.199 -1.721 RESID 28 (T): H 9.062 9.062 8.250 0.812 RESID 29 (G): N 115.788 115.788 113.911 1.877 RESID 29 (G): CA 44.316 44.316 43.769 0.547 RESID 29 (G): H 9.663 9.663 9.375 0.288 RESID 30 (I): N 123.085 123.085 124.564 -1.479 RESID 30 (I): HA 4.778 4.778 4.659 0.119 RESID 30 (I): CA 59.388 59.388 60.313 -0.925 RESID 30 (I): CB 36.883 36.883 41.042 -4.159 RESID 30 (I): H 7.914 7.914 8.982 -1.068 RESID 31 (F): N 125.209 125.209 124.292 0.917 RESID 31 (F): HA 5.370 5.370 5.119 0.251 RESID 31 (F): CA 56.487 56.487 56.192 0.295 RESID 31 (F): CB 41.153 41.153 42.454 -1.301 RESID 31 (F): H 8.316 8.316 8.803 -0.487 RESID 32 (T): N 113.843 113.843 117.123 -3.280 RESID 32 (T): HA 4.404 4.404 4.193 0.211 RESID 32 (T): CA 64.157 64.157 65.708 -1.551 RESID 32 (T): CB 68.540 68.540 68.887 -0.347 RESID 32 (T): H 9.335 9.335 9.036 0.299 RESID 33 (D): N 118.800 118.800 120.212 -1.412 RESID 33 (D): HA 4.621 4.621 4.679 -0.058 RESID 33 (D): CA 51.963 51.963 53.749 -1.786 RESID 33 (D): CB 38.494 38.494 40.663 -2.169 RESID 33 (D): H 7.689 7.689 8.219 -0.530 RESID 34 (N): N 112.995 112.995 114.118 -1.123 RESID 34 (N): HA 4.348 4.348 4.389 -0.041 RESID 34 (N): CA 54.346 54.346 55.092 -0.746 RESID 34 (N): CB 36.490 36.490 36.165 0.325 RESID 34 (N): H 8.370 8.370 8.040 0.330 RESID 35 (S): N 115.545 115.545 114.971 0.574 RESID 35 (S): HA 4.413 4.413 4.649 -0.236 RESID 35 (S): CA 57.882 57.882 57.725 0.157 RESID 35 (S): CB 63.770 63.770 63.549 0.221 RESID 35 (S): H 7.990 7.990 8.091 -0.101 RESID 36 (N): N 116.053 116.053 123.438 -7.385 RESID 36 (N): HA 2.890 2.890 5.165 -2.275 RESID 36 (N): CA 50.674 50.674 53.203 -2.529 RESID 36 (N): CB 41.799 41.799 40.157 1.642 RESID 36 (N): H 8.518 8.518 8.530 -0.012 RESID 37 (S): N 113.191 113.191 115.768 -2.577 RESID 37 (S): HA 4.715 4.715 4.701 0.014 RESID 37 (S): CA 56.801 56.801 57.265 -0.464 RESID 37 (S): CB 64.872 64.872 65.632 -0.760 RESID 37 (S): H 8.667 8.667 8.710 -0.043 RESID 38 (D): N 123.962 123.962 121.918 2.044 RESID 38 (D): HA 4.987 4.987 4.986 0.001 RESID 38 (D): CA 54.201 54.201 53.562 0.639 RESID 38 (D): CB 39.929 39.929 41.517 -1.588 RESID 38 (D): H 8.848 8.848 8.555 0.293 RESID 39 (I): N 121.216 121.216 125.145 -3.929 RESID 39 (I): HA 4.871 4.871 3.809 1.062 RESID 39 (I): CA 59.707 59.707 62.364 -2.657 RESID 39 (I): CB 37.086 37.086 37.531 -0.445 RESID 39 (I): H 8.815 8.815 8.731 0.084 RESID 40 (T): N 122.867 122.867 114.622 8.245 RESID 40 (T): HA 4.288 4.288 4.109 0.179 RESID 40 (T): CB 68.527 68.527 68.791 -0.264 RESID 40 (T): H 8.679 8.679 8.099 0.580 RESID 41 (D): N 114.081 114.081 119.675 -5.594 RESID 41 (D): HA 3.698 3.698 4.887 -1.189 RESID 41 (D): CA 53.478 53.478 54.337 -0.859 RESID 41 (D): CB 38.718 38.718 40.803 -2.085 RESID 41 (D): H 8.539 8.539 8.498 0.041 RESID 42 (Q): N 117.087 117.087 116.319 0.768 RESID 42 (Q): HA 4.151 4.151 4.056 0.095 RESID 42 (Q): CA 55.536 55.536 56.049 -0.513 RESID 42 (Q): CB 30.216 30.216 27.447 2.769 RESID 42 (Q): H 7.718 7.718 7.320 0.398 RESID 43 (V): N 109.916 109.916 123.451 -13.535 RESID 43 (V): HA 4.089 4.089 4.574 -0.485 RESID 43 (V): CA 58.840 58.840 61.275 -2.435 RESID 43 (V): CB 31.273 31.273 33.085 -1.812 RESID 43 (V): H 6.902 6.902 8.312 -1.410 RESID 44 (T): N 116.272 116.272 125.185 -8.913 RESID 44 (T): HA 4.315 4.315 4.592 -0.277 RESID 44 (T): CA 61.651 61.651 62.259 -0.608 RESID 44 (T): CB 68.890 68.890 69.061 -0.171 RESID 44 (T): H 8.787 8.787 8.822 -0.035 RESID 45 (W): N 132.098 132.098 125.483 6.615 RESID 45 (W): HA 5.245 5.245 5.088 0.157 RESID 45 (W): CA 55.387 55.387 54.671 0.716 RESID 45 (W): CB 30.077 30.077 30.009 0.068 RESID 45 (W): H 10.351 10.351 8.340 2.011 RESID 46 (D): N 121.897 121.897 124.388 -2.491 RESID 46 (D): HA 4.857 4.857 5.070 -0.213 RESID 46 (D): CA 52.797 52.797 53.836 -1.039 RESID 46 (D): CB 45.075 45.075 45.146 -0.071 RESID 46 (D): H 9.471 9.471 8.503 0.968 RESID 47 (S): N 113.805 113.805 117.881 -4.076 RESID 47 (S): HA 5.043 5.043 5.422 -0.379 RESID 47 (S): CA 53.059 53.059 56.606 -3.547 RESID 47 (S): CB 64.880 64.880 64.954 -0.074 RESID 47 (S): H 8.502 8.502 8.585 -0.083 RESID 48 (S): N 119.614 119.614 119.908 -0.294 RESID 48 (S): HA 4.264 4.264 4.260 0.004 RESID 48 (S): CA 59.404 59.404 60.270 -0.866 RESID 48 (S): CB 62.026 62.026 63.631 -1.605 RESID 48 (S): H 8.517 8.517 8.724 -0.207 RESID 49 (N): N 118.260 118.260 116.792 1.468 RESID 49 (N): HA 4.898 4.898 4.500 0.398 RESID 49 (N): CA 52.841 52.841 54.499 -1.659 RESID 49 (N): CB 37.720 37.720 38.551 -0.831 RESID 49 (N): H 7.816 7.816 8.511 -0.695 RESID 50 (T): N 119.288 119.288 112.360 6.928 RESID 50 (T): HA 4.541 4.541 4.458 0.083 RESID 50 (T): CA 62.137 62.137 62.860 -0.723 RESID 50 (T): CB 67.100 67.100 69.472 -2.372 RESID 50 (T): H 9.049 9.049 8.403 0.646 RESID 51 (D): N 118.825 118.825 121.201 -2.376 RESID 51 (D): HA 4.586 4.586 4.807 -0.221 RESID 51 (D): CA 54.690 54.690 54.223 0.467 RESID 51 (D): CB 39.658 39.658 42.482 -2.824 RESID 51 (D): H 8.251 8.251 8.501 -0.250 RESID 52 (I): N 118.411 118.411 121.368 -2.957 RESID 52 (I): HA 3.925 3.925 4.375 -0.450 RESID 52 (I): CA 61.681 61.681 61.210 0.471 RESID 52 (I): CB 38.896 38.896 39.543 -0.647 RESID 52 (I): H 7.169 7.169 8.153 -0.984 RESID 53 (L): N 120.126 120.126 122.677 -2.551 RESID 53 (L): HA 5.021 5.021 5.298 -0.277 RESID 53 (L): CA 53.281 53.281 54.157 -0.876 RESID 53 (L): CB 46.405 46.405 45.106 1.299 RESID 53 (L): H 7.876 7.876 7.893 -0.017 RESID 54 (S): N 122.252 122.252 118.730 3.522 RESID 54 (S): HA 4.959 4.959 4.920 0.039 RESID 54 (S): CA 54.724 54.724 57.174 -2.450 RESID 54 (S): CB 64.417 64.417 66.111 -1.694 RESID 54 (S): H 8.650 8.650 8.760 -0.110 RESID 55 (I): N 123.973 123.973 123.970 0.003 RESID 55 (I): HA 4.901 4.901 4.512 0.389 RESID 55 (I): CA 58.868 58.868 60.010 -1.142 RESID 55 (I): CB 41.418 41.418 40.675 0.743 RESID 55 (I): H 9.081 9.081 8.570 0.511 RESID 56 (S): N 119.540 119.540 120.966 -1.426 RESID 56 (S): HA 4.387 4.387 4.163 0.224 RESID 56 (S): CA 56.626 56.626 56.243 0.383 RESID 56 (S): CB 63.106 63.106 65.423 -2.317 RESID 56 (S): H 7.905 7.905 8.541 -0.636 RESID 57 (N): N 124.207 124.207 121.594 2.613 RESID 57 (N): HA 5.019 5.019 4.518 0.501 RESID 57 (N): CA 52.469 52.469 51.959 0.510 RESID 57 (N): CB 40.090 40.090 38.109 1.981 RESID 57 (N): H 8.945 8.945 8.429 0.516 RESID 58 (A): N 124.301 124.301 121.104 3.197 RESID 58 (A): HA 4.133 4.133 4.026 0.107 RESID 58 (A): CA 51.287 51.287 52.692 -1.405 RESID 58 (A): CB 18.354 18.354 18.506 -0.152 RESID 58 (A): H 8.150 8.150 7.385 0.765 RESID 59 (S): N 113.299 113.299 114.655 -1.356 RESID 59 (S): HA 4.698 4.698 4.243 0.455 RESID 59 (S): CA 60.003 60.003 59.520 0.483 RESID 59 (S): CB 62.574 62.574 63.472 -0.898 RESID 59 (S): H 8.377 8.377 8.578 -0.201 RESID 60 (D): N 116.275 116.275 121.130 -4.855 RESID 60 (D): HA 4.661 4.661 4.463 0.198 RESID 60 (D): CA 52.769 52.769 55.846 -3.077 RESID 60 (D): CB 39.712 39.712 41.472 -1.760 RESID 60 (D): H 8.311 8.311 7.891 0.420 RESID 61 (S): N 112.650 112.650 111.326 1.324 RESID 61 (S): HA 4.630 4.630 4.379 0.251 RESID 61 (S): CA 56.180 56.180 58.623 -2.443 RESID 61 (S): CB 61.843 61.843 63.392 -1.550 RESID 61 (S): H 7.588 7.588 8.257 -0.669 RESID 62 (H): N 119.790 119.790 123.599 -3.809 RESID 62 (H): HA 4.047 4.047 4.485 -0.438 RESID 62 (H): CA 56.919 56.919 58.160 -1.241 RESID 62 (H): CB 27.524 27.524 29.696 -2.172 RESID 62 (H): H 8.029 8.029 7.509 0.520 RESID 63 (G): N 113.301 113.301 108.034 5.267 RESID 63 (G): CA 43.653 43.653 44.520 -0.867 RESID 63 (G): H 8.733 8.733 8.356 0.377 RESID 64 (L): N 120.664 120.664 122.054 -1.390 RESID 64 (L): HA 4.386 4.386 5.039 -0.653 RESID 64 (L): CA 54.893 54.893 54.444 0.449 RESID 64 (L): CB 41.463 41.463 46.345 -4.882 RESID 64 (L): H 7.679 7.679 8.063 -0.384 RESID 65 (A): N 108.346 108.346 123.456 -15.110 RESID 65 (A): HA 5.402 5.402 4.775 0.627 RESID 65 (A): CA 49.267 49.267 50.422 -1.155 RESID 65 (A): CB 21.555 21.555 22.049 -0.494 RESID 65 (A): H 9.874 9.874 8.685 1.189 RESID 66 (S): N 115.951 115.951 119.286 -3.335 RESID 66 (S): HA 4.909 4.909 5.344 -0.435 RESID 66 (S): CA 56.645 56.645 56.966 -0.321 RESID 66 (S): CB 63.823 63.823 65.306 -1.483 RESID 66 (S): H 8.938 8.938 8.657 0.281 RESID 67 (T): N 113.596 113.596 120.655 -7.059 RESID 67 (T): HA 4.649 4.649 5.107 -0.458 RESID 67 (T): CA 59.216 59.216 59.642 -0.426 RESID 67 (T): CB 69.006 69.006 70.585 -1.579 RESID 67 (T): H 8.258 8.258 8.152 0.106 RESID 68 (L): N 124.151 124.151 121.223 2.928 RESID 68 (L): HA 4.356 4.356 4.867 -0.511 RESID 68 (L): CA 55.112 55.112 54.854 0.258 RESID 68 (L): CB 42.915 42.915 41.979 0.936 RESID 68 (L): H 8.616 8.616 8.337 0.279 RESID 69 (N): N 115.821 115.821 117.483 -1.662 RESID 69 (N): HA 4.644 4.644 5.023 -0.379 RESID 69 (N): CA 51.456 51.456 51.736 -0.279 RESID 69 (N): CB 42.306 42.306 41.642 0.664 RESID 69 (N): H 7.965 7.965 7.557 0.408 RESID 70 (Q): N 114.564 114.564 118.238 -3.674 RESID 70 (Q): HA 3.925 3.925 4.622 -0.697 RESID 70 (Q): CA 55.237 55.237 55.055 0.182 RESID 70 (Q): CB 29.006 29.006 28.519 0.487 RESID 70 (Q): H 8.287 8.287 8.632 -0.345 RESID 71 (G): N 108.006 108.006 108.973 -0.967 RESID 71 (G): CA 43.686 43.686 44.489 -0.803 RESID 71 (G): H 8.520 8.520 8.052 0.468 RESID 72 (N): N 117.785 117.785 117.986 -0.201 RESID 72 (N): HA 5.473 5.473 5.238 0.235 RESID 72 (N): CA 51.691 51.691 52.239 -0.548 RESID 72 (N): CB 39.896 39.896 40.636 -0.740 RESID 72 (N): H 8.420 8.420 8.395 0.025 RESID 73 (V): N 115.848 115.848 117.322 -1.474 RESID 73 (V): HA 4.531 4.531 4.544 -0.013 RESID 73 (V): CA 58.975 58.975 60.076 -1.101 RESID 73 (V): CB 35.179 35.179 34.525 0.654 RESID 73 (V): H 8.990 8.990 9.106 -0.116 RESID 74 (K): N 123.195 123.195 125.789 -2.594 RESID 74 (K): HA 5.156 5.156 4.633 0.523 RESID 74 (K): CA 53.881 53.881 54.956 -1.075 RESID 74 (K): CB 33.597 33.597 33.591 0.006 RESID 74 (K): H 8.715 8.715 8.654 0.061 RESID 75 (V): N 129.522 129.522 128.155 1.367 RESID 75 (V): HA 4.542 4.542 4.786 -0.244 RESID 75 (V): CA 60.816 60.816 60.568 0.248 RESID 75 (V): CB 32.483 32.483 32.373 0.110 RESID 75 (V): H 8.975 8.975 8.275 0.700 RESID 76 (T): N 120.548 120.548 121.175 -0.627 RESID 76 (T): HA 5.066 5.066 4.734 0.332 RESID 76 (T): CA 59.783 59.783 60.467 -0.683 RESID 76 (T): CB 70.733 70.733 71.374 -0.641 RESID 76 (T): H 8.650 8.650 8.819 -0.169 RESID 77 (A): N 126.454 126.454 126.678 -0.224 RESID 77 (A): HA 4.380 4.380 5.691 -1.311 RESID 77 (A): CA 48.430 48.430 50.599 -2.169 RESID 77 (A): CB 20.544 20.544 22.579 -2.035 RESID 77 (A): H 8.674 8.674 8.231 0.443 RESID 78 (S): N 113.568 113.568 117.402 -3.834 RESID 78 (S): HA 5.376 5.376 4.900 0.476 RESID 78 (S): CA 56.077 56.077 56.768 -0.691 RESID 78 (S): CB 65.730 65.730 65.815 -0.085 RESID 78 (S): H 8.117 8.117 8.377 -0.260 RESID 79 (I): N 121.071 121.071 124.571 -3.500 RESID 79 (I): HA 4.141 4.141 4.432 -0.291 RESID 79 (I): CA 61.124 61.124 60.567 0.557 RESID 79 (I): CB 38.809 38.809 41.106 -2.297 RESID 79 (I): H 8.446 8.446 7.801 0.645 RESID 80 (G): N 117.157 117.157 117.281 -0.124 RESID 80 (G): CA 46.006 46.006 46.662 -0.656 RESID 80 (G): H 8.899 8.899 8.949 -0.050 RESID 81 (G): N 110.716 110.716 110.151 0.565 RESID 81 (G): CA 44.378 44.378 44.896 -0.518 RESID 81 (G): H 8.742 8.742 8.041 0.701 RESID 82 (I): N 124.112 124.112 122.215 1.897 RESID 82 (I): HA 4.200 4.200 4.276 -0.076 RESID 82 (I): CA 59.033 59.033 60.093 -1.060 RESID 82 (I): CB 36.777 36.777 38.717 -1.940 RESID 82 (I): H 8.188 8.188 8.009 0.179 RESID 83 (Q): N 122.453 122.453 121.851 0.602 RESID 83 (Q): HA 5.395 5.395 4.587 0.808 RESID 83 (Q): CA 53.020 53.020 54.236 -1.216 RESID 83 (Q): CB 32.515 32.515 32.849 -0.334 RESID 83 (Q): H 8.423 8.423 8.198 0.225 RESID 84 (G): N 111.437 111.437 108.519 2.918 RESID 84 (G): CA 43.698 43.698 43.526 0.172 RESID 84 (G): H 8.931 8.931 8.840 0.091 RESID 85 (S): N 113.877 113.877 114.393 -0.516 RESID 85 (S): HA 5.841 5.841 5.102 0.739 RESID 85 (S): CA 56.264 56.264 57.276 -1.012 RESID 85 (S): CB 66.946 66.946 66.578 0.368 RESID 85 (S): H 8.710 8.710 8.230 0.480 RESID 86 (T): N 115.389 115.389 113.759 1.630 RESID 86 (T): HA 4.772 4.772 4.664 0.108 RESID 86 (T): CA 60.313 60.313 61.406 -1.093 RESID 86 (T): CB 69.953 69.953 71.587 -1.634 RESID 86 (T): H 8.854 8.854 8.766 0.088 RESID 87 (D): N 124.623 124.623 121.913 2.710 RESID 87 (D): HA 5.436 5.436 4.891 0.545 RESID 87 (D): CA 53.796 53.796 53.386 0.410 RESID 87 (D): CB 42.010 42.010 43.025 -1.015 RESID 87 (D): H 7.953 7.953 8.522 -0.569 RESID 88 (F): N 123.577 123.577 124.368 -0.791 RESID 88 (F): HA 4.931 4.931 5.230 -0.299 RESID 88 (F): CA 56.968 56.968 56.704 0.264 RESID 88 (F): CB 42.884 42.884 43.647 -0.763 RESID 88 (F): H 9.094 9.094 8.787 0.307 RESID 89 (K): N 126.965 126.965 125.471 1.494 RESID 89 (K): HA 5.038 5.038 4.816 0.222 RESID 89 (K): CA 53.889 53.889 55.259 -1.370 RESID 89 (K): CB 34.669 34.669 35.109 -0.441 RESID 89 (K): H 7.269 7.269 8.247 -0.978 RESID 90 (V): N 126.148 126.148 125.178 0.970 RESID 90 (V): HA 5.011 5.011 5.347 -0.336 RESID 90 (V): CA 59.547 59.547 58.840 0.707 RESID 90 (V): CB 30.948 30.948 32.476 -1.528 RESID 90 (V): H 9.086 9.086 8.450 0.636 RESID 91 (T): N 120.506 120.506 119.723 0.783 RESID 91 (T): HA 4.568 4.568 4.731 -0.163 RESID 91 (T): CA 59.348 59.348 60.026 -0.678 RESID 91 (T): CB 68.970 68.970 71.309 -2.339 RESID 91 (T): H 8.757 8.757 7.880 0.877 N HA C CA CB H RESID 3 (A): -0.531 -0.499 ----- 0.103 -0.602 0.273 RESID 4 (A): -2.858 -0.062 ----- -0.113 -1.168 -0.146 RESID 5 (L): 3.442 -0.405 ----- -0.481 -0.733 0.133 RESID 6 (V): 2.642 -0.187 ----- -0.156 -0.772 1.326 RESID 7 (S): -0.639 -0.336 ----- -1.257 -2.026 0.022 RESID 8 (I): 2.239 -0.192 ----- -0.700 -0.868 0.089 RESID 9 (S): 0.633 -0.100 ----- -1.734 0.278 0.020 RESID 10 (V): 6.618 0.254 ----- 0.513 -0.167 0.493 RESID 11 (S): -1.036 ----- ----- ----- 0.759 0.763 RESID 12 (P): ----- 0.255 ----- -1.619 1.944 ----- RESID 13 (T): -0.458 0.257 ----- -1.535 -1.214 0.184 RESID 14 (N): -0.278 -0.065 ----- 0.864 -3.204 0.138 RESID 15 (S): -3.061 0.114 ----- -1.688 -1.175 1.517 RESID 16 (T): 0.461 -0.052 ----- -2.178 -0.026 -0.317 RESID 17 (V): 1.622 -0.365 ----- 0.687 -0.037 0.028 RESID 18 (A): 0.244 -0.087 ----- -0.707 -0.586 -0.501 RESID 19 (K): -1.600 -0.572 ----- 0.231 -0.625 -0.750 RESID 20 (G): 3.058 ----- ----- -1.313 ----- 0.034 RESID 21 (L): -0.740 -0.043 ----- -1.309 -5.445 0.056 RESID 22 (Q): -0.302 0.008 ----- -0.869 -1.324 -0.018 RESID 23 (E): -4.215 -0.057 ----- -1.710 -0.747 -0.605 RESID 24 (N): 5.580 -0.237 ----- -0.054 -0.483 1.042 RESID 25 (F): 1.926 -0.255 ----- 0.789 -3.656 0.044 RESID 26 (K): -1.176 0.602 ----- -3.502 -1.164 0.522 RESID 27 (A): -3.291 0.353 ----- -2.444 -0.396 0.130 RESID 28 (T): -0.974 -0.102 ----- -1.124 -1.721 0.812 RESID 29 (G): 1.877 ----- ----- 0.547 ----- 0.288 RESID 30 (I): -1.479 0.119 ----- -0.925 -4.159 -1.068 RESID 31 (F): 0.917 0.251 ----- 0.295 -1.301 -0.487 RESID 32 (T): -3.280 0.211 ----- -1.551 -0.347 0.299 RESID 33 (D): -1.412 -0.058 ----- -1.786 -2.169 -0.530 RESID 34 (N): -1.123 -0.041 ----- -0.746 0.325 0.330 RESID 35 (S): 0.574 -0.236 ----- 0.157 0.221 -0.101 RESID 36 (N): -7.385 -2.275 ----- -2.529 1.642 -0.012 RESID 37 (S): -2.577 0.014 ----- -0.464 -0.760 -0.043 RESID 38 (D): 2.044 0.001 ----- 0.639 -1.588 0.293 RESID 39 (I): -3.929 1.062 ----- -2.657 -0.445 0.084 RESID 40 (T): 8.245 0.179 ----- ----- -0.264 0.580 RESID 41 (D): -5.594 -1.189 ----- -0.859 -2.085 0.041 RESID 42 (Q): 0.768 0.095 ----- -0.513 2.769 0.398 RESID 43 (V): -13.535 -0.485 ----- -2.435 -1.812 -1.410 RESID 44 (T): -8.913 -0.277 ----- -0.608 -0.171 -0.035 RESID 45 (W): 6.615 0.157 ----- 0.716 0.068 2.011 RESID 46 (D): -2.491 -0.213 ----- -1.039 -0.071 0.968 RESID 47 (S): -4.076 -0.379 ----- -3.547 -0.074 -0.083 RESID 48 (S): -0.294 0.004 ----- -0.866 -1.605 -0.207 RESID 49 (N): 1.468 0.398 ----- -1.659 -0.831 -0.695 RESID 50 (T): 6.928 0.083 ----- -0.723 -2.372 0.646 RESID 51 (D): -2.376 -0.221 ----- 0.467 -2.824 -0.250 RESID 52 (I): -2.957 -0.450 ----- 0.471 -0.647 -0.984 RESID 53 (L): -2.551 -0.277 ----- -0.876 1.299 -0.017 RESID 54 (S): 3.522 0.039 ----- -2.450 -1.694 -0.110 RESID 55 (I): 0.003 0.389 ----- -1.142 0.743 0.511 RESID 56 (S): -1.426 0.224 ----- 0.383 -2.317 -0.636 RESID 57 (N): 2.613 0.501 ----- 0.510 1.981 0.516 RESID 58 (A): 3.197 0.107 ----- -1.405 -0.152 0.765 RESID 59 (S): -1.356 0.455 ----- 0.483 -0.898 -0.201 RESID 60 (D): -4.855 0.198 ----- -3.077 -1.760 0.420 RESID 61 (S): 1.324 0.251 ----- -2.443 -1.550 -0.669 RESID 62 (H): -3.809 -0.438 ----- -1.241 -2.172 0.520 RESID 63 (G): 5.267 ----- ----- -0.867 ----- 0.377 RESID 64 (L): -1.390 -0.653 ----- 0.449 -4.882 -0.384 RESID 65 (A): -15.110 0.627 ----- -1.155 -0.494 1.189 RESID 66 (S): -3.335 -0.435 ----- -0.321 -1.483 0.281 RESID 67 (T): -7.059 -0.458 ----- -0.426 -1.579 0.106 RESID 68 (L): 2.928 -0.511 ----- 0.258 0.936 0.279 RESID 69 (N): -1.662 -0.379 ----- -0.279 0.664 0.408 RESID 70 (Q): -3.674 -0.697 ----- 0.182 0.487 -0.345 RESID 71 (G): -0.967 ----- ----- -0.803 ----- 0.468 RESID 72 (N): -0.201 0.235 ----- -0.548 -0.740 0.025 RESID 73 (V): -1.474 -0.013 ----- -1.101 0.654 -0.116 RESID 74 (K): -2.594 0.523 ----- -1.075 0.006 0.061 RESID 75 (V): 1.367 -0.244 ----- 0.248 0.110 0.700 RESID 76 (T): -0.627 0.332 ----- -0.683 -0.641 -0.169 RESID 77 (A): -0.224 -1.311 ----- -2.169 -2.035 0.443 RESID 78 (S): -3.834 0.476 ----- -0.691 -0.085 -0.260 RESID 79 (I): -3.500 -0.291 ----- 0.557 -2.297 0.645 RESID 80 (G): -0.124 ----- ----- -0.656 ----- -0.050 RESID 81 (G): 0.565 ----- ----- -0.518 ----- 0.701 RESID 82 (I): 1.897 -0.076 ----- -1.060 -1.940 0.179 RESID 83 (Q): 0.602 0.808 ----- -1.216 -0.334 0.225 RESID 84 (G): 2.918 ----- ----- 0.172 ----- 0.091 RESID 85 (S): -0.516 0.739 ----- -1.012 0.368 0.480 RESID 86 (T): 1.630 0.108 ----- -1.093 -1.634 0.088 RESID 87 (D): 2.710 0.545 ----- 0.410 -1.015 -0.569 RESID 88 (F): -0.791 -0.299 ----- 0.264 -0.763 0.307 RESID 89 (K): 1.494 0.222 ----- -1.370 -0.441 -0.978 RESID 90 (V): 0.970 -0.336 ----- 0.707 -1.528 0.636 RESID 91 (T): 0.783 -0.163 ----- -0.678 -2.339 0.877 DATA CS_STAT_INFO N RMS: 3.775 ppm Count: 88 Average Difference: 0.591 +/- 3.750 ppm DATA CS_STAT_INFO HA RMS: 0.511 ppm Count: 94 Average Difference: 0.090 +/- 0.506 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 88 Average Difference: 0.773 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 1.640 ppm Count: 83 Average Difference: 0.873 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 88 Average Difference: -0.138 +/- 0.564 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.600 -0.323 RESID 2 (P): CA 61.221 61.221 63.093 -1.873 RESID 2 (P): CB 31.416 31.416 32.084 -0.667 RESID 3 (A): N 123.804 123.804 124.756 -0.952 RESID 3 (A): HA 4.206 4.206 4.491 -0.285 RESID 3 (A): CA 51.395 51.395 51.611 -0.216 RESID 3 (A): CB 18.840 18.840 20.076 -1.236 RESID 3 (A): H 8.647 8.647 8.091 0.556 RESID 4 (A): N 124.059 124.059 122.440 1.619 RESID 4 (A): HA 4.709 4.709 4.767 -0.058 RESID 4 (A): CA 50.022 50.022 50.838 -0.816 RESID 4 (A): CB 19.897 19.897 21.269 -1.372 RESID 4 (A): H 8.239 8.239 8.229 0.010 RESID 5 (L): N 124.019 124.019 121.186 2.833 RESID 5 (L): HA 3.372 3.372 3.952 -0.580 RESID 5 (L): CA 55.008 55.008 56.106 -1.098 RESID 5 (L): CB 41.242 41.242 42.031 -0.789 RESID 5 (L): H 8.560 8.560 8.565 -0.005 RESID 6 (V): N 123.356 123.356 119.621 3.735 RESID 6 (V): HA 4.097 4.097 4.281 -0.184 RESID 6 (V): CA 62.340 62.340 62.477 -0.137 RESID 6 (V): CB 32.948 32.948 33.774 -0.826 RESID 6 (V): H 9.119 9.119 8.259 0.860 RESID 7 (S): N 112.134 112.134 112.980 -0.846 RESID 7 (S): HA 4.445 4.445 4.765 -0.320 RESID 7 (S): CA 56.349 56.349 57.473 -1.124 RESID 7 (S): CB 64.361 64.361 66.300 -1.940 RESID 7 (S): H 7.680 7.680 7.668 0.012 RESID 8 (I): N 118.674 118.674 116.240 2.434 RESID 8 (I): HA 4.673 4.673 4.960 -0.287 RESID 8 (I): CA 59.146 59.146 59.884 -0.738 RESID 8 (I): CB 41.674 41.674 42.495 -0.821 RESID 8 (I): H 8.354 8.354 8.218 0.136 RESID 9 (S): N 121.318 121.318 120.423 0.895 RESID 9 (S): HA 4.863 4.863 4.972 -0.109 RESID 9 (S): CA 55.381 55.381 57.443 -2.062 RESID 9 (S): CB 64.243 64.243 63.840 0.403 RESID 9 (S): H 9.028 9.028 8.868 0.160 RESID 10 (V): N 127.509 127.509 120.709 6.800 RESID 10 (V): HA 5.050 5.050 4.592 0.458 RESID 10 (V): CA 60.912 60.912 60.971 -0.060 RESID 10 (V): CB 33.387 33.387 34.238 -0.851 RESID 10 (V): H 8.911 8.911 8.432 0.479 RESID 11 (S): N 121.861 121.861 122.606 -0.745 RESID 11 (S): CB 64.373 64.373 62.964 1.409 RESID 11 (S): H 9.205 9.205 8.671 0.534 RESID 12 (P): HA 4.704 4.704 4.587 0.117 RESID 12 (P): CA 60.899 60.899 62.872 -1.973 RESID 12 (P): CB 34.089 34.089 32.152 1.937 RESID 13 (T): N 116.138 116.138 115.452 0.686 RESID 13 (T): HA 4.770 4.770 4.462 0.308 RESID 13 (T): CA 60.153 60.153 61.282 -1.129 RESID 13 (T): CB 69.426 69.426 70.178 -0.752 RESID 13 (T): H 8.679 8.679 8.187 0.492 RESID 14 (N): N 124.457 124.457 125.727 -1.270 RESID 14 (N): HA 4.695 4.695 4.917 -0.222 RESID 14 (N): CA 53.128 53.128 52.800 0.328 RESID 14 (N): CB 36.593 36.593 38.718 -2.125 RESID 14 (N): H 8.710 8.710 8.745 -0.035 RESID 15 (S): N 113.673 113.673 117.229 -3.556 RESID 15 (S): HA 4.648 4.648 4.744 -0.096 RESID 15 (S): CA 55.644 55.644 56.881 -1.237 RESID 15 (S): CB 63.953 63.953 64.429 -0.476 RESID 15 (S): H 9.127 9.127 8.347 0.780 RESID 16 (T): N 113.579 113.579 115.983 -2.404 RESID 16 (T): HA 4.976 4.976 4.706 0.270 RESID 16 (T): CA 58.445 58.445 60.316 -1.871 RESID 16 (T): CB 70.534 70.534 69.971 0.563 RESID 16 (T): H 7.962 7.962 8.303 -0.341 RESID 17 (V): N 121.479 121.479 121.216 0.263 RESID 17 (V): HA 4.320 4.320 4.603 -0.283 RESID 17 (V): CA 59.937 59.937 59.181 0.756 RESID 17 (V): CB 35.404 35.404 35.487 -0.083 RESID 17 (V): H 7.969 7.969 8.145 -0.176 RESID 18 (A): N 126.014 126.014 124.559 1.455 RESID 18 (A): HA 4.175 4.175 4.354 -0.179 RESID 18 (A): CA 50.963 50.963 51.860 -0.897 RESID 18 (A): CB 18.922 18.922 19.647 -0.725 RESID 18 (A): H 7.756 7.756 8.254 -0.498 RESID 19 (K): N 119.741 119.741 122.673 -2.932 RESID 19 (K): HA 3.487 3.487 3.881 -0.394 RESID 19 (K): CA 57.772 57.772 57.430 0.342 RESID 19 (K): CB 31.602 31.602 32.513 -0.911 RESID 19 (K): H 7.893 7.893 8.083 -0.190 RESID 20 (G): N 116.709 116.709 113.297 3.412 RESID 20 (G): CA 43.763 43.763 44.990 -1.227 RESID 20 (G): H 8.615 8.615 8.513 0.102 RESID 21 (L): N 123.004 123.004 120.618 2.386 RESID 21 (L): HA 4.588 4.588 4.859 -0.271 RESID 21 (L): CA 53.365 53.365 53.289 0.076 RESID 21 (L): CB 40.962 40.962 46.260 -5.298 RESID 21 (L): H 8.013 8.013 7.805 0.208 RESID 22 (Q): N 117.504 117.504 115.967 1.537 RESID 22 (Q): HA 5.128 5.128 5.086 0.042 RESID 22 (Q): CA 53.669 53.669 54.221 -0.552 RESID 22 (Q): CB 30.914 30.914 31.887 -0.973 RESID 22 (Q): H 8.223 8.223 8.082 0.141 RESID 23 (E): N 118.125 118.125 120.768 -2.643 RESID 23 (E): HA 4.563 4.563 4.677 -0.114 RESID 23 (E): CA 52.867 52.867 55.196 -2.329 RESID 23 (E): CB 32.874 32.874 33.542 -0.668 RESID 23 (E): H 8.188 8.188 8.587 -0.399 RESID 24 (N): N 125.841 125.841 121.367 4.474 RESID 24 (N): HA 4.778 4.778 5.730 -0.952 RESID 24 (N): CA 52.511 52.511 52.384 0.127 RESID 24 (N): CB 39.746 39.746 41.091 -1.345 RESID 24 (N): H 9.391 9.391 8.593 0.798 RESID 25 (F): N 122.823 122.823 119.274 3.549 RESID 25 (F): HA 4.651 4.651 5.151 -0.500 RESID 25 (F): CA 57.123 57.123 56.306 0.817 RESID 25 (F): CB 39.059 39.059 42.169 -3.110 RESID 25 (F): H 8.062 8.062 8.726 -0.664 RESID 26 (K): N 119.114 119.114 119.787 -0.673 RESID 26 (K): HA 5.244 5.244 4.678 0.566 RESID 26 (K): CA 52.976 52.976 56.350 -3.374 RESID 26 (K): CB 34.661 34.661 36.364 -1.702 RESID 26 (K): H 9.255 9.255 8.826 0.429 RESID 27 (A): N 125.586 125.586 124.340 1.246 RESID 27 (A): HA 5.262 5.262 4.908 0.354 RESID 27 (A): CA 48.817 48.817 51.094 -2.277 RESID 27 (A): CB 21.160 21.160 22.161 -1.001 RESID 27 (A): H 9.120 9.120 8.651 0.469 RESID 28 (T): N 120.627 120.627 120.251 0.376 RESID 28 (T): HA 4.837 4.837 4.853 -0.016 RESID 28 (T): CA 60.566 60.566 61.695 -1.129 RESID 28 (T): CB 69.478 69.478 70.898 -1.420 RESID 28 (T): H 9.062 9.062 8.314 0.748 RESID 29 (G): N 115.788 115.788 114.696 1.092 RESID 29 (G): CA 44.316 44.316 44.042 0.274 RESID 29 (G): H 9.663 9.663 9.402 0.261 RESID 30 (I): N 123.085 123.085 123.778 -0.693 RESID 30 (I): HA 4.778 4.778 4.664 0.114 RESID 30 (I): CA 59.388 59.388 59.011 0.376 RESID 30 (I): CB 36.883 36.883 40.643 -3.760 RESID 30 (I): H 7.914 7.914 8.871 -0.957 RESID 31 (F): N 125.209 125.209 120.336 4.873 RESID 31 (F): HA 5.370 5.370 5.064 0.306 RESID 31 (F): CA 56.487 56.487 56.544 -0.057 RESID 31 (F): CB 41.153 41.153 42.893 -1.740 RESID 31 (F): H 8.316 8.316 8.369 -0.053 RESID 32 (T): N 113.843 113.843 116.811 -2.968 RESID 32 (T): HA 4.404 4.404 4.149 0.255 RESID 32 (T): CA 64.157 64.157 65.018 -0.861 RESID 32 (T): CB 68.540 68.540 69.009 -0.469 RESID 32 (T): H 9.335 9.335 8.838 0.497 RESID 33 (D): N 118.800 118.800 120.065 -1.265 RESID 33 (D): HA 4.621 4.621 4.686 -0.065 RESID 33 (D): CA 51.963 51.963 53.413 -1.450 RESID 33 (D): CB 38.494 38.494 40.609 -2.115 RESID 33 (D): H 7.689 7.689 8.438 -0.749 RESID 34 (N): N 112.995 112.995 114.576 -1.581 RESID 34 (N): HA 4.348 4.348 4.365 -0.017 RESID 34 (N): CA 54.346 54.346 54.322 0.025 RESID 34 (N): CB 36.490 36.490 37.323 -0.833 RESID 34 (N): H 8.370 8.370 8.032 0.338 RESID 35 (S): N 115.545 115.545 114.406 1.139 RESID 35 (S): HA 4.413 4.413 4.663 -0.250 RESID 35 (S): CA 57.882 57.882 57.538 0.344 RESID 35 (S): CB 63.770 63.770 64.292 -0.522 RESID 35 (S): H 7.990 7.990 8.005 -0.015 RESID 36 (N): N 116.053 116.053 123.747 -7.694 RESID 36 (N): HA 2.890 2.890 5.462 -2.572 RESID 36 (N): CA 50.674 50.674 52.303 -1.629 RESID 36 (N): CB 41.799 41.799 40.340 1.459 RESID 36 (N): H 8.518 8.518 8.403 0.115 RESID 37 (S): N 113.191 113.191 115.479 -2.288 RESID 37 (S): HA 4.715 4.715 4.802 -0.087 RESID 37 (S): CA 56.801 56.801 56.805 -0.004 RESID 37 (S): CB 64.872 64.872 65.623 -0.751 RESID 37 (S): H 8.667 8.667 8.631 0.036 RESID 38 (D): N 123.962 123.962 120.377 3.585 RESID 38 (D): HA 4.987 4.987 4.915 0.072 RESID 38 (D): CA 54.201 54.201 53.623 0.578 RESID 38 (D): CB 39.929 39.929 42.057 -2.128 RESID 38 (D): H 8.848 8.848 8.482 0.366 RESID 39 (I): N 121.216 121.216 122.103 -0.887 RESID 39 (I): HA 4.871 4.871 3.778 1.093 RESID 39 (I): CA 59.707 59.707 62.378 -2.671 RESID 39 (I): CB 37.086 37.086 37.584 -0.498 RESID 39 (I): H 8.815 8.815 8.512 0.303 RESID 40 (T): N 122.867 122.867 114.796 8.071 RESID 40 (T): HA 4.288 4.288 4.175 0.113 RESID 40 (T): CB 68.527 68.527 68.875 -0.348 RESID 40 (T): H 8.679 8.679 8.002 0.677 RESID 41 (D): N 114.081 114.081 119.354 -5.273 RESID 41 (D): HA 3.698 3.698 4.824 -1.126 RESID 41 (D): CA 53.478 53.478 54.085 -0.607 RESID 41 (D): CB 38.718 38.718 40.819 -2.101 RESID 41 (D): H 8.539 8.539 8.571 -0.032 RESID 42 (Q): N 117.087 117.087 117.115 -0.028 RESID 42 (Q): HA 4.151 4.151 4.005 0.146 RESID 42 (Q): CA 55.536 55.536 56.239 -0.702 RESID 42 (Q): CB 30.216 30.216 27.238 2.978 RESID 42 (Q): H 7.718 7.718 7.346 0.372 RESID 43 (V): N 109.916 109.916 123.408 -13.492 RESID 43 (V): HA 4.089 4.089 4.386 -0.297 RESID 43 (V): CA 58.840 58.840 63.277 -4.437 RESID 43 (V): CB 31.273 31.273 32.697 -1.424 RESID 43 (V): H 6.902 6.902 8.361 -1.459 RESID 44 (T): N 116.272 116.272 122.934 -6.662 RESID 44 (T): HA 4.315 4.315 4.575 -0.260 RESID 44 (T): CA 61.651 61.651 62.276 -0.625 RESID 44 (T): CB 68.890 68.890 69.521 -0.631 RESID 44 (T): H 8.787 8.787 8.773 0.014 RESID 45 (W): N 132.098 132.098 126.016 6.082 RESID 45 (W): HA 5.245 5.245 5.138 0.107 RESID 45 (W): CA 55.387 55.387 55.145 0.242 RESID 45 (W): CB 30.077 30.077 30.354 -0.277 RESID 45 (W): H 10.351 10.351 8.415 1.936 RESID 46 (D): N 121.897 121.897 123.487 -1.590 RESID 46 (D): HA 4.857 4.857 5.081 -0.224 RESID 46 (D): CA 52.797 52.797 53.777 -0.980 RESID 46 (D): CB 45.075 45.075 45.582 -0.507 RESID 46 (D): H 9.471 9.471 8.384 1.087 RESID 47 (S): N 113.805 113.805 117.968 -4.163 RESID 47 (S): HA 5.043 5.043 5.402 -0.359 RESID 47 (S): CA 53.059 53.059 56.826 -3.767 RESID 47 (S): CB 64.880 64.880 66.694 -1.814 RESID 47 (S): H 8.502 8.502 8.428 0.074 RESID 48 (S): N 119.614 119.614 118.111 1.503 RESID 48 (S): HA 4.264 4.264 4.353 -0.089 RESID 48 (S): CA 59.404 59.404 59.467 -0.063 RESID 48 (S): CB 62.026 62.026 63.699 -1.673 RESID 48 (S): H 8.517 8.517 8.689 -0.172 RESID 49 (N): N 118.260 118.260 116.525 1.735 RESID 49 (N): HA 4.898 4.898 4.479 0.419 RESID 49 (N): CA 52.841 52.841 54.206 -1.365 RESID 49 (N): CB 37.720 37.720 38.546 -0.826 RESID 49 (N): H 7.816 7.816 7.753 0.063 RESID 50 (T): N 119.288 119.288 116.288 3.000 RESID 50 (T): HA 4.541 4.541 4.529 0.012 RESID 50 (T): CA 62.137 62.137 63.266 -1.129 RESID 50 (T): CB 67.100 67.100 69.758 -2.658 RESID 50 (T): H 9.049 9.049 8.499 0.550 RESID 51 (D): N 118.825 118.825 119.163 -0.338 RESID 51 (D): HA 4.586 4.586 4.740 -0.154 RESID 51 (D): CA 54.690 54.690 54.800 -0.110 RESID 51 (D): CB 39.658 39.658 42.654 -2.996 RESID 51 (D): H 8.251 8.251 8.307 -0.056 RESID 52 (I): N 118.411 118.411 120.076 -1.665 RESID 52 (I): HA 3.925 3.925 4.354 -0.429 RESID 52 (I): CA 61.681 61.681 61.560 0.121 RESID 52 (I): CB 38.896 38.896 38.301 0.595 RESID 52 (I): H 7.169 7.169 7.743 -0.574 RESID 53 (L): N 120.126 120.126 125.341 -5.215 RESID 53 (L): HA 5.021 5.021 5.353 -0.332 RESID 53 (L): CA 53.281 53.281 54.315 -1.034 RESID 53 (L): CB 46.405 46.405 45.694 0.711 RESID 53 (L): H 7.876 7.876 8.047 -0.171 RESID 54 (S): N 122.252 122.252 115.842 6.410 RESID 54 (S): HA 4.959 4.959 5.000 -0.041 RESID 54 (S): CA 54.724 54.724 57.132 -2.408 RESID 54 (S): CB 64.417 64.417 66.127 -1.710 RESID 54 (S): H 8.650 8.650 8.674 -0.024 RESID 55 (I): N 123.973 123.973 123.264 0.709 RESID 55 (I): HA 4.901 4.901 4.513 0.388 RESID 55 (I): CA 58.868 58.868 60.273 -1.405 RESID 55 (I): CB 41.418 41.418 40.151 1.267 RESID 55 (I): H 9.081 9.081 8.592 0.489 RESID 56 (S): N 119.540 119.540 123.209 -3.669 RESID 56 (S): HA 4.387 4.387 4.109 0.278 RESID 56 (S): CA 56.626 56.626 56.936 -0.310 RESID 56 (S): CB 63.106 63.106 64.776 -1.670 RESID 56 (S): H 7.905 7.905 8.098 -0.193 RESID 57 (N): N 124.207 124.207 122.539 1.668 RESID 57 (N): HA 5.019 5.019 4.936 0.083 RESID 57 (N): CA 52.469 52.469 53.658 -1.189 RESID 57 (N): CB 40.090 40.090 39.676 0.414 RESID 57 (N): H 8.945 8.945 8.302 0.643 RESID 58 (A): N 124.301 124.301 126.522 -2.221 RESID 58 (A): HA 4.133 4.133 4.416 -0.283 RESID 58 (A): CA 51.287 51.287 53.150 -1.863 RESID 58 (A): CB 18.354 18.354 18.721 -0.367 RESID 58 (A): H 8.150 8.150 8.221 -0.071 RESID 59 (S): N 113.299 113.299 115.137 -1.838 RESID 59 (S): HA 4.698 4.698 4.229 0.469 RESID 59 (S): CA 60.003 60.003 60.804 -0.801 RESID 59 (S): CB 62.574 62.574 63.323 -0.749 RESID 59 (S): H 8.377 8.377 8.319 0.058 RESID 60 (D): N 116.275 116.275 116.536 -0.261 RESID 60 (D): HA 4.661 4.661 4.751 -0.090 RESID 60 (D): CA 52.769 52.769 54.179 -1.410 RESID 60 (D): CB 39.712 39.712 42.190 -2.478 RESID 60 (D): H 8.311 8.311 8.262 0.049 RESID 61 (S): N 112.650 112.650 112.323 0.327 RESID 61 (S): HA 4.630 4.630 4.270 0.360 RESID 61 (S): CA 56.180 56.180 59.168 -2.988 RESID 61 (S): CB 61.843 61.843 61.632 0.211 RESID 61 (S): H 7.588 7.588 8.020 -0.432 RESID 62 (H): N 119.790 119.790 120.774 -0.984 RESID 62 (H): HA 4.047 4.047 4.425 -0.378 RESID 62 (H): CA 56.919 56.919 56.132 0.787 RESID 62 (H): CB 27.524 27.524 30.705 -3.181 RESID 62 (H): H 8.029 8.029 7.658 0.371 RESID 63 (G): N 113.301 113.301 111.904 1.397 RESID 63 (G): CA 43.653 43.653 43.915 -0.262 RESID 63 (G): H 8.733 8.733 8.069 0.664 RESID 64 (L): N 120.664 120.664 125.636 -4.972 RESID 64 (L): HA 4.386 4.386 5.456 -1.070 RESID 64 (L): CA 54.893 54.893 53.223 1.670 RESID 64 (L): CB 41.463 41.463 45.720 -4.257 RESID 64 (L): H 7.679 7.679 7.473 0.206 RESID 65 (A): N 108.346 108.346 124.466 -16.120 RESID 65 (A): HA 5.402 5.402 4.851 0.551 RESID 65 (A): CA 49.267 49.267 50.621 -1.355 RESID 65 (A): CB 21.555 21.555 21.770 -0.215 RESID 65 (A): H 9.874 9.874 8.949 0.925 RESID 66 (S): N 115.951 115.951 120.400 -4.449 RESID 66 (S): HA 4.909 4.909 5.161 -0.252 RESID 66 (S): CA 56.645 56.645 57.152 -0.507 RESID 66 (S): CB 63.823 63.823 65.176 -1.353 RESID 66 (S): H 8.938 8.938 8.843 0.095 RESID 67 (T): N 113.596 113.596 119.818 -6.222 RESID 67 (T): HA 4.649 4.649 4.715 -0.066 RESID 67 (T): CA 59.216 59.216 60.926 -1.710 RESID 67 (T): CB 69.006 69.006 71.000 -1.994 RESID 67 (T): H 8.258 8.258 8.590 -0.332 RESID 68 (L): N 124.151 124.151 125.906 -1.755 RESID 68 (L): HA 4.356 4.356 4.656 -0.300 RESID 68 (L): CA 55.112 55.112 54.205 0.907 RESID 68 (L): CB 42.915 42.915 41.882 1.033 RESID 68 (L): H 8.616 8.616 8.902 -0.286 RESID 69 (N): N 115.821 115.821 117.068 -1.247 RESID 69 (N): HA 4.644 4.644 4.900 -0.256 RESID 69 (N): CA 51.456 51.456 52.089 -0.633 RESID 69 (N): CB 42.306 42.306 40.064 2.242 RESID 69 (N): H 7.965 7.965 7.567 0.398 RESID 70 (Q): N 114.564 114.564 115.773 -1.209 RESID 70 (Q): HA 3.925 3.925 4.646 -0.721 RESID 70 (Q): CA 55.237 55.237 54.761 0.476 RESID 70 (Q): CB 29.006 29.006 28.262 0.744 RESID 70 (Q): H 8.287 8.287 8.547 -0.260 RESID 71 (G): N 108.006 108.006 109.124 -1.118 RESID 71 (G): CA 43.686 43.686 45.273 -1.587 RESID 71 (G): H 8.520 8.520 7.727 0.793 RESID 72 (N): N 117.785 117.785 118.890 -1.105 RESID 72 (N): HA 5.473 5.473 5.110 0.363 RESID 72 (N): CA 51.691 51.691 52.606 -0.915 RESID 72 (N): CB 39.896 39.896 40.762 -0.866 RESID 72 (N): H 8.420 8.420 8.395 0.025 RESID 73 (V): N 115.848 115.848 123.104 -7.256 RESID 73 (V): HA 4.531 4.531 4.389 0.142 RESID 73 (V): CA 58.975 58.975 60.857 -1.882 RESID 73 (V): CB 35.179 35.179 34.983 0.195 RESID 73 (V): H 8.990 8.990 9.205 -0.215 RESID 74 (K): N 123.195 123.195 125.237 -2.042 RESID 74 (K): HA 5.156 5.156 4.638 0.518 RESID 74 (K): CA 53.881 53.881 55.208 -1.327 RESID 74 (K): CB 33.597 33.597 34.009 -0.412 RESID 74 (K): H 8.715 8.715 8.589 0.126 RESID 75 (V): N 129.522 129.522 127.878 1.644 RESID 75 (V): HA 4.542 4.542 4.927 -0.385 RESID 75 (V): CA 60.816 60.816 61.035 -0.219 RESID 75 (V): CB 32.483 32.483 34.992 -2.509 RESID 75 (V): H 8.975 8.975 8.610 0.365 RESID 76 (T): N 120.548 120.548 122.435 -1.887 RESID 76 (T): HA 5.066 5.066 4.614 0.452 RESID 76 (T): CA 59.783 59.783 61.114 -1.331 RESID 76 (T): CB 70.733 70.733 71.129 -0.396 RESID 76 (T): H 8.650 8.650 8.720 -0.071 RESID 77 (A): N 126.454 126.454 128.531 -2.077 RESID 77 (A): HA 4.380 4.380 5.612 -1.232 RESID 77 (A): CA 48.430 48.430 50.005 -1.575 RESID 77 (A): CB 20.544 20.544 22.276 -1.732 RESID 77 (A): H 8.674 8.674 7.990 0.684 RESID 78 (S): N 113.568 113.568 117.433 -3.865 RESID 78 (S): HA 5.376 5.376 4.839 0.537 RESID 78 (S): CA 56.077 56.077 57.203 -1.126 RESID 78 (S): CB 65.730 65.730 66.058 -0.328 RESID 78 (S): H 8.117 8.117 8.392 -0.275 RESID 79 (I): N 121.071 121.071 125.115 -4.044 RESID 79 (I): HA 4.141 4.141 4.510 -0.369 RESID 79 (I): CA 61.124 61.124 60.470 0.654 RESID 79 (I): CB 38.809 38.809 40.768 -1.959 RESID 79 (I): H 8.446 8.446 8.040 0.406 RESID 80 (G): N 117.157 117.157 117.520 -0.363 RESID 80 (G): CA 46.006 46.006 46.357 -0.351 RESID 80 (G): H 8.899 8.899 8.756 0.143 RESID 81 (G): N 110.716 110.716 110.914 -0.198 RESID 81 (G): CA 44.378 44.378 44.779 -0.401 RESID 81 (G): H 8.742 8.742 8.164 0.578 RESID 82 (I): N 124.112 124.112 121.422 2.690 RESID 82 (I): HA 4.200 4.200 4.297 -0.097 RESID 82 (I): CA 59.033 59.033 59.890 -0.857 RESID 82 (I): CB 36.777 36.777 38.890 -2.113 RESID 82 (I): H 8.188 8.188 7.953 0.235 RESID 83 (Q): N 122.453 122.453 121.453 1.000 RESID 83 (Q): HA 5.395 5.395 4.487 0.908 RESID 83 (Q): CA 53.020 53.020 54.292 -1.272 RESID 83 (Q): CB 32.515 32.515 32.755 -0.240 RESID 83 (Q): H 8.423 8.423 8.116 0.307 RESID 84 (G): N 111.437 111.437 108.698 2.739 RESID 84 (G): CA 43.698 43.698 43.455 0.244 RESID 84 (G): H 8.931 8.931 8.971 -0.040 RESID 85 (S): N 113.877 113.877 114.282 -0.405 RESID 85 (S): HA 5.841 5.841 4.935 0.906 RESID 85 (S): CA 56.264 56.264 57.282 -1.018 RESID 85 (S): CB 66.946 66.946 66.396 0.550 RESID 85 (S): H 8.710 8.710 8.186 0.524 RESID 86 (T): N 115.389 115.389 115.015 0.374 RESID 86 (T): HA 4.772 4.772 4.628 0.144 RESID 86 (T): CA 60.313 60.313 61.579 -1.266 RESID 86 (T): CB 69.953 69.953 71.725 -1.772 RESID 86 (T): H 8.854 8.854 8.586 0.268 RESID 87 (D): N 124.623 124.623 124.352 0.271 RESID 87 (D): HA 5.436 5.436 4.743 0.693 RESID 87 (D): CA 53.796 53.796 53.038 0.758 RESID 87 (D): CB 42.010 42.010 42.407 -0.397 RESID 87 (D): H 7.953 7.953 8.312 -0.359 RESID 88 (F): N 123.577 123.577 124.225 -0.648 RESID 88 (F): HA 4.931 4.931 5.400 -0.469 RESID 88 (F): CA 56.968 56.968 55.624 1.344 RESID 88 (F): CB 42.884 42.884 43.083 -0.199 RESID 88 (F): H 9.094 9.094 8.577 0.517 RESID 89 (K): N 126.965 126.965 124.469 2.496 RESID 89 (K): HA 5.038 5.038 4.917 0.121 RESID 89 (K): CA 53.889 53.889 55.213 -1.324 RESID 89 (K): CB 34.669 34.669 35.129 -0.460 RESID 89 (K): H 7.269 7.269 8.433 -1.164 RESID 90 (V): N 126.148 126.148 124.490 1.658 RESID 90 (V): HA 5.011 5.011 5.505 -0.494 RESID 90 (V): CA 59.547 59.547 58.781 0.767 RESID 90 (V): CB 30.948 30.948 32.411 -1.463 RESID 90 (V): H 9.086 9.086 8.485 0.601 RESID 91 (T): N 120.506 120.506 116.598 3.908 RESID 91 (T): HA 4.568 4.568 4.722 -0.154 RESID 91 (T): CA 59.348 59.348 59.914 -0.566 RESID 91 (T): CB 68.970 68.970 71.559 -2.589 RESID 91 (T): H 8.757 8.757 7.916 0.841 N HA C CA CB H RESID 3 (A): -0.952 -0.285 ----- -0.216 -1.236 0.556 RESID 4 (A): 1.619 -0.058 ----- -0.816 -1.372 0.010 RESID 5 (L): 2.833 -0.580 ----- -1.098 -0.789 -0.005 RESID 6 (V): 3.735 -0.184 ----- -0.137 -0.826 0.860 RESID 7 (S): -0.846 -0.320 ----- -1.124 -1.940 0.012 RESID 8 (I): 2.434 -0.287 ----- -0.738 -0.821 0.136 RESID 9 (S): 0.895 -0.109 ----- -2.062 0.403 0.160 RESID 10 (V): 6.800 0.458 ----- -0.060 -0.851 0.479 RESID 11 (S): -0.745 ----- ----- ----- 1.409 0.534 RESID 12 (P): ----- 0.117 ----- -1.973 1.937 ----- RESID 13 (T): 0.686 0.308 ----- -1.129 -0.752 0.492 RESID 14 (N): -1.270 -0.222 ----- 0.328 -2.125 -0.035 RESID 15 (S): -3.556 -0.096 ----- -1.237 -0.476 0.780 RESID 16 (T): -2.404 0.270 ----- -1.871 0.563 -0.341 RESID 17 (V): 0.263 -0.283 ----- 0.756 -0.083 -0.176 RESID 18 (A): 1.455 -0.179 ----- -0.897 -0.725 -0.498 RESID 19 (K): -2.932 -0.394 ----- 0.342 -0.911 -0.190 RESID 20 (G): 3.412 ----- ----- -1.227 ----- 0.102 RESID 21 (L): 2.386 -0.271 ----- 0.076 -5.298 0.208 RESID 22 (Q): 1.537 0.042 ----- -0.552 -0.973 0.141 RESID 23 (E): -2.643 -0.114 ----- -2.329 -0.668 -0.399 RESID 24 (N): 4.474 -0.952 ----- 0.127 -1.345 0.798 RESID 25 (F): 3.549 -0.500 ----- 0.817 -3.110 -0.664 RESID 26 (K): -0.673 0.566 ----- -3.374 -1.702 0.429 RESID 27 (A): 1.246 0.354 ----- -2.277 -1.001 0.469 RESID 28 (T): 0.376 -0.016 ----- -1.129 -1.420 0.748 RESID 29 (G): 1.092 ----- ----- 0.274 ----- 0.261 RESID 30 (I): -0.693 0.114 ----- 0.376 -3.760 -0.957 RESID 31 (F): 4.873 0.306 ----- -0.057 -1.740 -0.053 RESID 32 (T): -2.968 0.255 ----- -0.861 -0.469 0.497 RESID 33 (D): -1.265 -0.065 ----- -1.450 -2.115 -0.749 RESID 34 (N): -1.581 -0.017 ----- 0.025 -0.833 0.338 RESID 35 (S): 1.139 -0.250 ----- 0.344 -0.522 -0.015 RESID 36 (N): -7.694 -2.572 ----- -1.629 1.459 0.115 RESID 37 (S): -2.288 -0.087 ----- -0.004 -0.751 0.036 RESID 38 (D): 3.585 0.072 ----- 0.578 -2.128 0.366 RESID 39 (I): -0.887 1.093 ----- -2.671 -0.498 0.303 RESID 40 (T): 8.071 0.113 ----- ----- -0.348 0.677 RESID 41 (D): -5.273 -1.126 ----- -0.607 -2.101 -0.032 RESID 42 (Q): -0.028 0.146 ----- -0.702 2.978 0.372 RESID 43 (V): -13.492 -0.297 ----- -4.437 -1.424 -1.459 RESID 44 (T): -6.662 -0.260 ----- -0.625 -0.631 0.014 RESID 45 (W): 6.082 0.107 ----- 0.242 -0.277 1.936 RESID 46 (D): -1.590 -0.224 ----- -0.980 -0.507 1.087 RESID 47 (S): -4.163 -0.359 ----- -3.767 -1.814 0.074 RESID 48 (S): 1.503 -0.089 ----- -0.063 -1.673 -0.172 RESID 49 (N): 1.735 0.419 ----- -1.365 -0.826 0.063 RESID 50 (T): 3.000 0.012 ----- -1.129 -2.658 0.550 RESID 51 (D): -0.338 -0.154 ----- -0.110 -2.996 -0.056 RESID 52 (I): -1.665 -0.429 ----- 0.121 0.595 -0.574 RESID 53 (L): -5.215 -0.332 ----- -1.034 0.711 -0.171 RESID 54 (S): 6.410 -0.041 ----- -2.408 -1.710 -0.024 RESID 55 (I): 0.709 0.388 ----- -1.405 1.267 0.489 RESID 56 (S): -3.669 0.278 ----- -0.310 -1.670 -0.193 RESID 57 (N): 1.668 0.083 ----- -1.189 0.414 0.643 RESID 58 (A): -2.221 -0.283 ----- -1.863 -0.367 -0.071 RESID 59 (S): -1.838 0.469 ----- -0.801 -0.749 0.058 RESID 60 (D): -0.261 -0.090 ----- -1.410 -2.478 0.049 RESID 61 (S): 0.327 0.360 ----- -2.988 0.211 -0.432 RESID 62 (H): -0.984 -0.378 ----- 0.787 -3.181 0.371 RESID 63 (G): 1.397 ----- ----- -0.262 ----- 0.664 RESID 64 (L): -4.972 -1.070 ----- 1.670 -4.257 0.206 RESID 65 (A): -16.120 0.551 ----- -1.355 -0.215 0.925 RESID 66 (S): -4.449 -0.252 ----- -0.507 -1.353 0.095 RESID 67 (T): -6.222 -0.066 ----- -1.710 -1.994 -0.332 RESID 68 (L): -1.755 -0.300 ----- 0.907 1.033 -0.286 RESID 69 (N): -1.247 -0.256 ----- -0.633 2.242 0.398 RESID 70 (Q): -1.209 -0.721 ----- 0.476 0.744 -0.260 RESID 71 (G): -1.118 ----- ----- -1.587 ----- 0.793 RESID 72 (N): -1.105 0.363 ----- -0.915 -0.866 0.025 RESID 73 (V): -7.256 0.142 ----- -1.882 0.195 -0.215 RESID 74 (K): -2.042 0.518 ----- -1.327 -0.412 0.126 RESID 75 (V): 1.644 -0.385 ----- -0.219 -2.509 0.365 RESID 76 (T): -1.887 0.452 ----- -1.331 -0.396 -0.071 RESID 77 (A): -2.077 -1.232 ----- -1.575 -1.732 0.684 RESID 78 (S): -3.865 0.537 ----- -1.126 -0.328 -0.275 RESID 79 (I): -4.044 -0.369 ----- 0.654 -1.959 0.406 RESID 80 (G): -0.363 ----- ----- -0.351 ----- 0.143 RESID 81 (G): -0.198 ----- ----- -0.401 ----- 0.578 RESID 82 (I): 2.690 -0.097 ----- -0.857 -2.113 0.235 RESID 83 (Q): 1.000 0.908 ----- -1.272 -0.240 0.307 RESID 84 (G): 2.739 ----- ----- 0.244 ----- -0.040 RESID 85 (S): -0.405 0.906 ----- -1.018 0.550 0.524 RESID 86 (T): 0.374 0.144 ----- -1.266 -1.772 0.268 RESID 87 (D): 0.271 0.693 ----- 0.758 -0.397 -0.359 RESID 88 (F): -0.648 -0.469 ----- 1.344 -0.199 0.517 RESID 89 (K): 2.496 0.121 ----- -1.324 -0.460 -1.164 RESID 90 (V): 1.658 -0.494 ----- 0.767 -1.463 0.601 RESID 91 (T): 3.908 -0.154 ----- -0.566 -2.589 0.841 DATA CS_STAT_INFO N RMS: 3.801 ppm Count: 88 Average Difference: 0.519 +/- 3.787 ppm DATA CS_STAT_INFO HA RMS: 0.531 ppm Count: 94 Average Difference: 0.098 +/- 0.525 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.357 ppm Count: 88 Average Difference: 0.789 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.653 ppm Count: 83 Average Difference: 0.914 +/- 1.386 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 88 Average Difference: -0.155 +/- 0.498 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.565 -0.288 RESID 2 (P): CA 61.221 61.221 62.968 -1.747 RESID 2 (P): CB 31.416 31.416 32.225 -0.809 RESID 3 (A): N 123.804 123.804 125.707 -1.903 RESID 3 (A): HA 4.206 4.206 4.676 -0.470 RESID 3 (A): CA 51.395 51.395 51.192 0.203 RESID 3 (A): CB 18.840 18.840 19.553 -0.713 RESID 3 (A): H 8.647 8.647 8.237 0.410 RESID 4 (A): N 124.059 124.059 126.682 -2.623 RESID 4 (A): HA 4.709 4.709 4.757 -0.048 RESID 4 (A): CA 50.022 50.022 50.062 -0.040 RESID 4 (A): CB 19.897 19.897 21.302 -1.405 RESID 4 (A): H 8.239 8.239 8.368 -0.129 RESID 5 (L): N 124.019 124.019 120.964 3.055 RESID 5 (L): HA 3.372 3.372 3.752 -0.380 RESID 5 (L): CA 55.008 55.008 55.555 -0.547 RESID 5 (L): CB 41.242 41.242 41.580 -0.338 RESID 5 (L): H 8.560 8.560 8.402 0.158 RESID 6 (V): N 123.356 123.356 124.963 -1.607 RESID 6 (V): HA 4.097 4.097 4.260 -0.163 RESID 6 (V): CA 62.340 62.340 62.324 0.016 RESID 6 (V): CB 32.948 32.948 33.647 -0.699 RESID 6 (V): H 9.119 9.119 8.046 1.073 RESID 7 (S): N 112.134 112.134 112.536 -0.402 RESID 7 (S): HA 4.445 4.445 4.733 -0.288 RESID 7 (S): CA 56.349 56.349 57.226 -0.877 RESID 7 (S): CB 64.361 64.361 66.293 -1.932 RESID 7 (S): H 7.680 7.680 7.633 0.047 RESID 8 (I): N 118.674 118.674 115.806 2.868 RESID 8 (I): HA 4.673 4.673 4.842 -0.169 RESID 8 (I): CA 59.146 59.146 60.340 -1.194 RESID 8 (I): CB 41.674 41.674 42.360 -0.686 RESID 8 (I): H 8.354 8.354 8.201 0.153 RESID 9 (S): N 121.318 121.318 121.514 -0.196 RESID 9 (S): HA 4.863 4.863 4.914 -0.051 RESID 9 (S): CA 55.381 55.381 57.899 -2.518 RESID 9 (S): CB 64.243 64.243 63.568 0.675 RESID 9 (S): H 9.028 9.028 8.682 0.346 RESID 10 (V): N 127.509 127.509 120.718 6.791 RESID 10 (V): HA 5.050 5.050 4.560 0.490 RESID 10 (V): CA 60.912 60.912 60.540 0.372 RESID 10 (V): CB 33.387 33.387 34.194 -0.807 RESID 10 (V): H 8.911 8.911 8.232 0.679 RESID 11 (S): N 121.861 121.861 122.413 -0.552 RESID 11 (S): CB 64.373 64.373 63.355 1.018 RESID 11 (S): H 9.205 9.205 8.568 0.637 RESID 12 (P): HA 4.704 4.704 4.824 -0.120 RESID 12 (P): CA 60.899 60.899 62.971 -2.072 RESID 12 (P): CB 34.089 34.089 32.294 1.795 RESID 13 (T): N 116.138 116.138 117.640 -1.502 RESID 13 (T): HA 4.770 4.770 4.458 0.312 RESID 13 (T): CA 60.153 60.153 60.678 -0.525 RESID 13 (T): CB 69.426 69.426 70.409 -0.983 RESID 13 (T): H 8.679 8.679 8.459 0.220 RESID 14 (N): N 124.457 124.457 124.539 -0.082 RESID 14 (N): HA 4.695 4.695 4.671 0.024 RESID 14 (N): CA 53.128 53.128 51.926 1.202 RESID 14 (N): CB 36.593 36.593 39.410 -2.817 RESID 14 (N): H 8.710 8.710 8.534 0.176 RESID 15 (S): N 113.673 113.673 117.690 -4.017 RESID 15 (S): HA 4.648 4.648 4.643 0.005 RESID 15 (S): CA 55.644 55.644 57.332 -1.688 RESID 15 (S): CB 63.953 63.953 65.211 -1.258 RESID 15 (S): H 9.127 9.127 7.731 1.396 RESID 16 (T): N 113.579 113.579 113.382 0.197 RESID 16 (T): HA 4.976 4.976 5.202 -0.226 RESID 16 (T): CA 58.445 58.445 60.484 -2.039 RESID 16 (T): CB 70.534 70.534 70.324 0.210 RESID 16 (T): H 7.962 7.962 8.253 -0.291 RESID 17 (V): N 121.479 121.479 118.464 3.015 RESID 17 (V): HA 4.320 4.320 4.529 -0.209 RESID 17 (V): CA 59.937 59.937 59.515 0.422 RESID 17 (V): CB 35.404 35.404 35.671 -0.267 RESID 17 (V): H 7.969 7.969 8.908 -0.939 RESID 18 (A): N 126.014 126.014 124.699 1.315 RESID 18 (A): HA 4.175 4.175 4.705 -0.530 RESID 18 (A): CA 50.963 50.963 51.364 -0.401 RESID 18 (A): CB 18.922 18.922 19.794 -0.872 RESID 18 (A): H 7.756 7.756 8.240 -0.484 RESID 19 (K): N 119.741 119.741 121.287 -1.546 RESID 19 (K): HA 3.487 3.487 3.897 -0.410 RESID 19 (K): CA 57.772 57.772 57.577 0.195 RESID 19 (K): CB 31.602 31.602 32.856 -1.254 RESID 19 (K): H 7.893 7.893 8.052 -0.159 RESID 20 (G): N 116.709 116.709 112.571 4.138 RESID 20 (G): CA 43.763 43.763 45.426 -1.663 RESID 20 (G): H 8.615 8.615 8.761 -0.146 RESID 21 (L): N 123.004 123.004 120.861 2.143 RESID 21 (L): HA 4.588 4.588 4.664 -0.076 RESID 21 (L): CA 53.365 53.365 53.358 0.007 RESID 21 (L): CB 40.962 40.962 45.831 -4.869 RESID 21 (L): H 8.013 8.013 7.807 0.206 RESID 22 (Q): N 117.504 117.504 117.576 -0.072 RESID 22 (Q): HA 5.128 5.128 5.086 0.042 RESID 22 (Q): CA 53.669 53.669 54.123 -0.455 RESID 22 (Q): CB 30.914 30.914 32.144 -1.230 RESID 22 (Q): H 8.223 8.223 8.133 0.090 RESID 23 (E): N 118.125 118.125 120.036 -1.911 RESID 23 (E): HA 4.563 4.563 4.647 -0.084 RESID 23 (E): CA 52.867 52.867 55.294 -2.428 RESID 23 (E): CB 32.874 32.874 33.716 -0.842 RESID 23 (E): H 8.188 8.188 8.513 -0.325 RESID 24 (N): N 125.841 125.841 123.977 1.864 RESID 24 (N): HA 4.778 4.778 4.851 -0.073 RESID 24 (N): CA 52.511 52.511 53.647 -1.136 RESID 24 (N): CB 39.746 39.746 39.674 0.072 RESID 24 (N): H 9.391 9.391 8.722 0.669 RESID 25 (F): N 122.823 122.823 123.397 -0.574 RESID 25 (F): HA 4.651 4.651 4.943 -0.292 RESID 25 (F): CA 57.123 57.123 56.536 0.587 RESID 25 (F): CB 39.059 39.059 43.204 -4.145 RESID 25 (F): H 8.062 8.062 8.866 -0.804 RESID 26 (K): N 119.114 119.114 125.376 -6.262 RESID 26 (K): HA 5.244 5.244 4.541 0.703 RESID 26 (K): CA 52.976 52.976 53.930 -0.954 RESID 26 (K): CB 34.661 34.661 35.213 -0.552 RESID 26 (K): H 9.255 9.255 8.308 0.947 RESID 27 (A): N 125.586 125.586 126.170 -0.584 RESID 27 (A): HA 5.262 5.262 4.455 0.807 RESID 27 (A): CA 48.817 48.817 51.269 -2.452 RESID 27 (A): CB 21.160 21.160 21.253 -0.093 RESID 27 (A): H 9.120 9.120 8.422 0.698 RESID 28 (T): N 120.627 120.627 121.373 -0.746 RESID 28 (T): HA 4.837 4.837 4.696 0.141 RESID 28 (T): CA 60.566 60.566 61.200 -0.634 RESID 28 (T): CB 69.478 69.478 71.040 -1.562 RESID 28 (T): H 9.062 9.062 8.159 0.903 RESID 29 (G): N 115.788 115.788 113.791 1.997 RESID 29 (G): CA 44.316 44.316 43.844 0.472 RESID 29 (G): H 9.663 9.663 9.059 0.604 RESID 30 (I): N 123.085 123.085 124.329 -1.244 RESID 30 (I): HA 4.778 4.778 4.635 0.143 RESID 30 (I): CA 59.388 59.388 60.186 -0.798 RESID 30 (I): CB 36.883 36.883 41.623 -4.740 RESID 30 (I): H 7.914 7.914 9.002 -1.088 RESID 31 (F): N 125.209 125.209 124.366 0.843 RESID 31 (F): HA 5.370 5.370 5.235 0.135 RESID 31 (F): CA 56.487 56.487 56.199 0.288 RESID 31 (F): CB 41.153 41.153 42.456 -1.303 RESID 31 (F): H 8.316 8.316 8.845 -0.529 RESID 32 (T): N 113.843 113.843 117.361 -3.518 RESID 32 (T): HA 4.404 4.404 4.215 0.189 RESID 32 (T): CA 64.157 64.157 65.371 -1.214 RESID 32 (T): CB 68.540 68.540 68.659 -0.118 RESID 32 (T): H 9.335 9.335 9.008 0.327 RESID 33 (D): N 118.800 118.800 120.448 -1.648 RESID 33 (D): HA 4.621 4.621 4.695 -0.074 RESID 33 (D): CA 51.963 51.963 53.295 -1.332 RESID 33 (D): CB 38.494 38.494 40.456 -1.962 RESID 33 (D): H 7.689 7.689 8.127 -0.438 RESID 34 (N): N 112.995 112.995 113.923 -0.928 RESID 34 (N): HA 4.348 4.348 4.372 -0.024 RESID 34 (N): CA 54.346 54.346 55.004 -0.658 RESID 34 (N): CB 36.490 36.490 36.331 0.159 RESID 34 (N): H 8.370 8.370 7.985 0.385 RESID 35 (S): N 115.545 115.545 114.763 0.782 RESID 35 (S): HA 4.413 4.413 4.639 -0.226 RESID 35 (S): CA 57.882 57.882 57.514 0.368 RESID 35 (S): CB 63.770 63.770 63.242 0.528 RESID 35 (S): H 7.990 7.990 8.087 -0.097 RESID 36 (N): N 116.053 116.053 123.454 -7.401 RESID 36 (N): HA 2.890 2.890 5.063 -2.173 RESID 36 (N): CA 50.674 50.674 53.247 -2.573 RESID 36 (N): CB 41.799 41.799 40.048 1.751 RESID 36 (N): H 8.518 8.518 8.380 0.138 RESID 37 (S): N 113.191 113.191 115.797 -2.606 RESID 37 (S): HA 4.715 4.715 4.763 -0.048 RESID 37 (S): CA 56.801 56.801 57.084 -0.283 RESID 37 (S): CB 64.872 64.872 65.851 -0.979 RESID 37 (S): H 8.667 8.667 8.642 0.025 RESID 38 (D): N 123.962 123.962 120.558 3.404 RESID 38 (D): HA 4.987 4.987 4.656 0.331 RESID 38 (D): CA 54.201 54.201 53.682 0.519 RESID 38 (D): CB 39.929 39.929 41.742 -1.813 RESID 38 (D): H 8.848 8.848 8.457 0.391 RESID 39 (I): N 121.216 121.216 122.653 -1.437 RESID 39 (I): HA 4.871 4.871 3.666 1.205 RESID 39 (I): CA 59.707 59.707 62.194 -2.487 RESID 39 (I): CB 37.086 37.086 37.441 -0.355 RESID 39 (I): H 8.815 8.815 8.352 0.463 RESID 40 (T): N 122.867 122.867 114.567 8.300 RESID 40 (T): HA 4.288 4.288 4.134 0.154 RESID 40 (T): CB 68.527 68.527 68.983 -0.456 RESID 40 (T): H 8.679 8.679 8.042 0.637 RESID 41 (D): N 114.081 114.081 118.905 -4.824 RESID 41 (D): HA 3.698 3.698 4.774 -1.076 RESID 41 (D): CA 53.478 53.478 54.244 -0.766 RESID 41 (D): CB 38.718 38.718 40.733 -2.015 RESID 41 (D): H 8.539 8.539 8.518 0.021 RESID 42 (Q): N 117.087 117.087 116.704 0.383 RESID 42 (Q): HA 4.151 4.151 3.953 0.198 RESID 42 (Q): CA 55.536 55.536 55.838 -0.302 RESID 42 (Q): CB 30.216 30.216 27.093 3.123 RESID 42 (Q): H 7.718 7.718 7.229 0.489 RESID 43 (V): N 109.916 109.916 122.175 -12.259 RESID 43 (V): HA 4.089 4.089 4.070 0.019 RESID 43 (V): CA 58.840 58.840 62.032 -3.192 RESID 43 (V): CB 31.273 31.273 32.606 -1.333 RESID 43 (V): H 6.902 6.902 7.963 -1.061 RESID 44 (T): N 116.272 116.272 125.767 -9.495 RESID 44 (T): HA 4.315 4.315 4.271 0.044 RESID 44 (T): CA 61.651 61.651 62.413 -0.763 RESID 44 (T): CB 68.890 68.890 69.409 -0.519 RESID 44 (T): H 8.787 8.787 8.571 0.216 RESID 45 (W): N 132.098 132.098 126.511 5.587 RESID 45 (W): HA 5.245 5.245 4.811 0.434 RESID 45 (W): CA 55.387 55.387 56.110 -0.723 RESID 45 (W): CB 30.077 30.077 30.866 -0.789 RESID 45 (W): H 10.351 10.351 8.488 1.863 RESID 46 (D): N 121.897 121.897 122.708 -0.811 RESID 46 (D): HA 4.857 4.857 5.022 -0.165 RESID 46 (D): CA 52.797 52.797 53.682 -0.885 RESID 46 (D): CB 45.075 45.075 44.864 0.211 RESID 46 (D): H 9.471 9.471 8.912 0.559 RESID 47 (S): N 113.805 113.805 118.770 -4.965 RESID 47 (S): HA 5.043 5.043 5.304 -0.261 RESID 47 (S): CA 53.059 53.059 57.309 -4.250 RESID 47 (S): CB 64.880 64.880 66.063 -1.183 RESID 47 (S): H 8.502 8.502 8.520 -0.018 RESID 48 (S): N 119.614 119.614 119.177 0.437 RESID 48 (S): HA 4.264 4.264 4.197 0.067 RESID 48 (S): CA 59.404 59.404 59.964 -0.560 RESID 48 (S): CB 62.026 62.026 63.670 -1.644 RESID 48 (S): H 8.517 8.517 8.741 -0.224 RESID 49 (N): N 118.260 118.260 116.047 2.213 RESID 49 (N): HA 4.898 4.898 4.634 0.264 RESID 49 (N): CA 52.841 52.841 53.459 -0.618 RESID 49 (N): CB 37.720 37.720 38.697 -0.977 RESID 49 (N): H 7.816 7.816 8.157 -0.341 RESID 50 (T): N 119.288 119.288 113.728 5.560 RESID 50 (T): HA 4.541 4.541 4.413 0.128 RESID 50 (T): CA 62.137 62.137 62.608 -0.471 RESID 50 (T): CB 67.100 67.100 70.053 -2.954 RESID 50 (T): H 9.049 9.049 7.997 1.052 RESID 51 (D): N 118.825 118.825 120.690 -1.865 RESID 51 (D): HA 4.586 4.586 4.643 -0.057 RESID 51 (D): CA 54.690 54.690 54.782 -0.092 RESID 51 (D): CB 39.658 39.658 42.219 -2.561 RESID 51 (D): H 8.251 8.251 8.291 -0.040 RESID 52 (I): N 118.411 118.411 120.781 -2.370 RESID 52 (I): HA 3.925 3.925 4.333 -0.408 RESID 52 (I): CA 61.681 61.681 60.865 0.816 RESID 52 (I): CB 38.896 38.896 39.053 -0.157 RESID 52 (I): H 7.169 7.169 7.958 -0.789 RESID 53 (L): N 120.126 120.126 123.024 -2.898 RESID 53 (L): HA 5.021 5.021 4.871 0.150 RESID 53 (L): CA 53.281 53.281 53.981 -0.700 RESID 53 (L): CB 46.405 46.405 44.484 1.921 RESID 53 (L): H 7.876 7.876 8.163 -0.287 RESID 54 (S): N 122.252 122.252 115.905 6.347 RESID 54 (S): HA 4.959 4.959 4.877 0.082 RESID 54 (S): CA 54.724 54.724 57.258 -2.534 RESID 54 (S): CB 64.417 64.417 66.544 -2.127 RESID 54 (S): H 8.650 8.650 8.543 0.107 RESID 55 (I): N 123.973 123.973 121.402 2.571 RESID 55 (I): HA 4.901 4.901 4.656 0.245 RESID 55 (I): CA 58.868 58.868 59.833 -0.965 RESID 55 (I): CB 41.418 41.418 40.045 1.373 RESID 55 (I): H 9.081 9.081 8.316 0.765 RESID 56 (S): N 119.540 119.540 123.005 -3.465 RESID 56 (S): HA 4.387 4.387 4.736 -0.349 RESID 56 (S): CA 56.626 56.626 57.353 -0.727 RESID 56 (S): CB 63.106 63.106 64.361 -1.254 RESID 56 (S): H 7.905 7.905 8.129 -0.224 RESID 57 (N): N 124.207 124.207 122.826 1.381 RESID 57 (N): HA 5.019 5.019 4.837 0.182 RESID 57 (N): CA 52.469 52.469 51.169 1.300 RESID 57 (N): CB 40.090 40.090 38.451 1.639 RESID 57 (N): H 8.945 8.945 8.652 0.293 RESID 58 (A): N 124.301 124.301 125.498 -1.197 RESID 58 (A): HA 4.133 4.133 4.360 -0.227 RESID 58 (A): CA 51.287 51.287 52.691 -1.404 RESID 58 (A): CB 18.354 18.354 19.573 -1.219 RESID 58 (A): H 8.150 8.150 8.023 0.127 RESID 59 (S): N 113.299 113.299 116.353 -3.054 RESID 59 (S): HA 4.698 4.698 4.173 0.525 RESID 59 (S): CA 60.003 60.003 60.373 -0.370 RESID 59 (S): CB 62.574 62.574 63.454 -0.880 RESID 59 (S): H 8.377 8.377 8.511 -0.134 RESID 60 (D): N 116.275 116.275 121.222 -4.947 RESID 60 (D): HA 4.661 4.661 4.524 0.137 RESID 60 (D): CA 52.769 52.769 56.139 -3.370 RESID 60 (D): CB 39.712 39.712 41.075 -1.363 RESID 60 (D): H 8.311 8.311 8.417 -0.106 RESID 61 (S): N 112.650 112.650 107.793 4.857 RESID 61 (S): HA 4.630 4.630 4.464 0.166 RESID 61 (S): CA 56.180 56.180 58.574 -2.394 RESID 61 (S): CB 61.843 61.843 64.084 -2.241 RESID 61 (S): H 7.588 7.588 7.891 -0.303 RESID 62 (H): N 119.790 119.790 124.872 -5.082 RESID 62 (H): HA 4.047 4.047 4.388 -0.341 RESID 62 (H): CA 56.919 56.919 58.926 -2.007 RESID 62 (H): CB 27.524 27.524 30.345 -2.821 RESID 62 (H): H 8.029 8.029 7.710 0.319 RESID 63 (G): N 113.301 113.301 107.408 5.893 RESID 63 (G): CA 43.653 43.653 44.449 -0.796 RESID 63 (G): H 8.733 8.733 8.266 0.467 RESID 64 (L): N 120.664 120.664 119.846 0.818 RESID 64 (L): HA 4.386 4.386 5.287 -0.901 RESID 64 (L): CA 54.893 54.893 53.079 1.814 RESID 64 (L): CB 41.463 41.463 46.167 -4.704 RESID 64 (L): H 7.679 7.679 7.859 -0.180 RESID 65 (A): N 108.346 108.346 120.148 -11.802 RESID 65 (A): HA 5.402 5.402 4.710 0.692 RESID 65 (A): CA 49.267 49.267 50.765 -1.498 RESID 65 (A): CB 21.555 21.555 21.504 0.051 RESID 65 (A): H 9.874 9.874 8.419 1.455 RESID 66 (S): N 115.951 115.951 118.912 -2.961 RESID 66 (S): HA 4.909 4.909 5.495 -0.586 RESID 66 (S): CA 56.645 56.645 56.459 0.187 RESID 66 (S): CB 63.823 63.823 65.987 -2.164 RESID 66 (S): H 8.938 8.938 8.817 0.121 RESID 67 (T): N 113.596 113.596 118.319 -4.723 RESID 67 (T): HA 4.649 4.649 4.686 -0.037 RESID 67 (T): CA 59.216 59.216 61.001 -1.784 RESID 67 (T): CB 69.006 69.006 70.536 -1.530 RESID 67 (T): H 8.258 8.258 9.004 -0.746 RESID 68 (L): N 124.151 124.151 119.608 4.543 RESID 68 (L): HA 4.356 4.356 4.522 -0.166 RESID 68 (L): CA 55.112 55.112 55.132 -0.020 RESID 68 (L): CB 42.915 42.915 43.806 -0.891 RESID 68 (L): H 8.616 8.616 8.134 0.482 RESID 69 (N): N 115.821 115.821 116.852 -1.031 RESID 69 (N): HA 4.644 4.644 4.951 -0.307 RESID 69 (N): CA 51.456 51.456 52.643 -1.187 RESID 69 (N): CB 42.306 42.306 41.345 0.961 RESID 69 (N): H 7.965 7.965 7.805 0.160 RESID 70 (Q): N 114.564 114.564 119.254 -4.690 RESID 70 (Q): HA 3.925 3.925 4.653 -0.728 RESID 70 (Q): CA 55.237 55.237 55.217 0.020 RESID 70 (Q): CB 29.006 29.006 28.226 0.780 RESID 70 (Q): H 8.287 8.287 8.557 -0.270 RESID 71 (G): N 108.006 108.006 108.219 -0.213 RESID 71 (G): CA 43.686 43.686 43.548 0.138 RESID 71 (G): H 8.520 8.520 7.508 1.012 RESID 72 (N): N 117.785 117.785 118.793 -1.008 RESID 72 (N): HA 5.473 5.473 5.098 0.375 RESID 72 (N): CA 51.691 51.691 52.739 -1.048 RESID 72 (N): CB 39.896 39.896 40.235 -0.339 RESID 72 (N): H 8.420 8.420 8.395 0.025 RESID 73 (V): N 115.848 115.848 122.895 -7.047 RESID 73 (V): HA 4.531 4.531 4.316 0.215 RESID 73 (V): CA 58.975 58.975 60.153 -1.178 RESID 73 (V): CB 35.179 35.179 35.600 -0.421 RESID 73 (V): H 8.990 8.990 9.104 -0.114 RESID 74 (K): N 123.195 123.195 125.045 -1.850 RESID 74 (K): HA 5.156 5.156 4.788 0.368 RESID 74 (K): CA 53.881 53.881 54.364 -0.483 RESID 74 (K): CB 33.597 33.597 33.221 0.376 RESID 74 (K): H 8.715 8.715 8.627 0.088 RESID 75 (V): N 129.522 129.522 127.406 2.116 RESID 75 (V): HA 4.542 4.542 4.341 0.201 RESID 75 (V): CA 60.816 60.816 62.203 -1.387 RESID 75 (V): CB 32.483 32.483 31.660 0.823 RESID 75 (V): H 8.975 8.975 8.385 0.590 RESID 76 (T): N 120.548 120.548 124.261 -3.713 RESID 76 (T): HA 5.066 5.066 4.611 0.455 RESID 76 (T): CA 59.783 59.783 61.229 -1.446 RESID 76 (T): CB 70.733 70.733 71.651 -0.918 RESID 76 (T): H 8.650 8.650 9.203 -0.553 RESID 77 (A): N 126.454 126.454 127.013 -0.559 RESID 77 (A): HA 4.380 4.380 5.470 -1.090 RESID 77 (A): CA 48.430 48.430 50.398 -1.968 RESID 77 (A): CB 20.544 20.544 22.933 -2.389 RESID 77 (A): H 8.674 8.674 8.153 0.521 RESID 78 (S): N 113.568 113.568 115.424 -1.856 RESID 78 (S): HA 5.376 5.376 4.886 0.490 RESID 78 (S): CA 56.077 56.077 56.688 -0.611 RESID 78 (S): CB 65.730 65.730 65.332 0.398 RESID 78 (S): H 8.117 8.117 8.174 -0.057 RESID 79 (I): N 121.071 121.071 126.184 -5.113 RESID 79 (I): HA 4.141 4.141 4.323 -0.182 RESID 79 (I): CA 61.124 61.124 60.258 0.866 RESID 79 (I): CB 38.809 38.809 40.566 -1.757 RESID 79 (I): H 8.446 8.446 7.685 0.761 RESID 80 (G): N 117.157 117.157 117.202 -0.045 RESID 80 (G): CA 46.006 46.006 46.626 -0.619 RESID 80 (G): H 8.899 8.899 8.941 -0.042 RESID 81 (G): N 110.716 110.716 110.060 0.656 RESID 81 (G): CA 44.378 44.378 44.709 -0.331 RESID 81 (G): H 8.742 8.742 8.038 0.704 RESID 82 (I): N 124.112 124.112 121.597 2.515 RESID 82 (I): HA 4.200 4.200 4.229 -0.029 RESID 82 (I): CA 59.033 59.033 60.243 -1.210 RESID 82 (I): CB 36.777 36.777 38.340 -1.563 RESID 82 (I): H 8.188 8.188 7.949 0.239 RESID 83 (Q): N 122.453 122.453 121.906 0.547 RESID 83 (Q): HA 5.395 5.395 4.535 0.860 RESID 83 (Q): CA 53.020 53.020 54.315 -1.295 RESID 83 (Q): CB 32.515 32.515 32.736 -0.221 RESID 83 (Q): H 8.423 8.423 8.203 0.220 RESID 84 (G): N 111.437 111.437 108.877 2.560 RESID 84 (G): CA 43.698 43.698 43.584 0.114 RESID 84 (G): H 8.931 8.931 8.377 0.554 RESID 85 (S): N 113.877 113.877 114.298 -0.421 RESID 85 (S): HA 5.841 5.841 4.919 0.922 RESID 85 (S): CA 56.264 56.264 57.379 -1.115 RESID 85 (S): CB 66.946 66.946 66.626 0.320 RESID 85 (S): H 8.710 8.710 8.255 0.455 RESID 86 (T): N 115.389 115.389 117.570 -2.181 RESID 86 (T): HA 4.772 4.772 4.510 0.262 RESID 86 (T): CA 60.313 60.313 61.200 -0.887 RESID 86 (T): CB 69.953 69.953 71.917 -1.964 RESID 86 (T): H 8.854 8.854 8.949 -0.095 RESID 87 (D): N 124.623 124.623 122.289 2.334 RESID 87 (D): HA 5.436 5.436 4.764 0.672 RESID 87 (D): CA 53.796 53.796 53.282 0.514 RESID 87 (D): CB 42.010 42.010 42.619 -0.609 RESID 87 (D): H 7.953 7.953 8.252 -0.299 RESID 88 (F): N 123.577 123.577 123.709 -0.132 RESID 88 (F): HA 4.931 4.931 5.314 -0.383 RESID 88 (F): CA 56.968 56.968 56.548 0.420 RESID 88 (F): CB 42.884 42.884 43.752 -0.868 RESID 88 (F): H 9.094 9.094 9.216 -0.122 RESID 89 (K): N 126.965 126.965 124.143 2.822 RESID 89 (K): HA 5.038 5.038 4.828 0.210 RESID 89 (K): CA 53.889 53.889 55.363 -1.474 RESID 89 (K): CB 34.669 34.669 34.763 -0.094 RESID 89 (K): H 7.269 7.269 8.518 -1.249 RESID 90 (V): N 126.148 126.148 129.497 -3.349 RESID 90 (V): HA 5.011 5.011 5.250 -0.239 RESID 90 (V): CA 59.547 59.547 60.862 -1.315 RESID 90 (V): CB 30.948 30.948 32.904 -1.956 RESID 90 (V): H 9.086 9.086 8.658 0.428 RESID 91 (T): N 120.506 120.506 119.402 1.104 RESID 91 (T): HA 4.568 4.568 4.678 -0.110 RESID 91 (T): CA 59.348 59.348 59.566 -0.218 RESID 91 (T): CB 68.970 68.970 71.904 -2.934 RESID 91 (T): H 8.757 8.757 8.580 0.177 N HA C CA CB H RESID 3 (A): -1.903 -0.470 ----- 0.203 -0.713 0.410 RESID 4 (A): -2.623 -0.048 ----- -0.040 -1.405 -0.129 RESID 5 (L): 3.055 -0.380 ----- -0.547 -0.338 0.158 RESID 6 (V): -1.607 -0.163 ----- 0.016 -0.699 1.073 RESID 7 (S): -0.402 -0.288 ----- -0.877 -1.932 0.047 RESID 8 (I): 2.868 -0.169 ----- -1.194 -0.686 0.153 RESID 9 (S): -0.196 -0.051 ----- -2.518 0.675 0.346 RESID 10 (V): 6.791 0.490 ----- 0.372 -0.807 0.679 RESID 11 (S): -0.552 ----- ----- ----- 1.018 0.637 RESID 12 (P): ----- -0.120 ----- -2.072 1.795 ----- RESID 13 (T): -1.502 0.312 ----- -0.525 -0.983 0.220 RESID 14 (N): -0.082 0.024 ----- 1.202 -2.817 0.176 RESID 15 (S): -4.017 0.005 ----- -1.688 -1.258 1.396 RESID 16 (T): 0.197 -0.226 ----- -2.039 0.210 -0.291 RESID 17 (V): 3.015 -0.209 ----- 0.422 -0.267 -0.939 RESID 18 (A): 1.315 -0.530 ----- -0.401 -0.872 -0.484 RESID 19 (K): -1.546 -0.410 ----- 0.195 -1.254 -0.159 RESID 20 (G): 4.138 ----- ----- -1.663 ----- -0.146 RESID 21 (L): 2.143 -0.076 ----- 0.007 -4.869 0.206 RESID 22 (Q): -0.072 0.042 ----- -0.455 -1.230 0.090 RESID 23 (E): -1.911 -0.084 ----- -2.428 -0.842 -0.325 RESID 24 (N): 1.864 -0.073 ----- -1.136 0.072 0.669 RESID 25 (F): -0.574 -0.292 ----- 0.587 -4.145 -0.804 RESID 26 (K): -6.262 0.703 ----- -0.954 -0.552 0.947 RESID 27 (A): -0.584 0.807 ----- -2.452 -0.093 0.698 RESID 28 (T): -0.746 0.141 ----- -0.634 -1.562 0.903 RESID 29 (G): 1.997 ----- ----- 0.472 ----- 0.604 RESID 30 (I): -1.244 0.143 ----- -0.798 -4.740 -1.088 RESID 31 (F): 0.843 0.135 ----- 0.288 -1.303 -0.529 RESID 32 (T): -3.518 0.189 ----- -1.214 -0.118 0.327 RESID 33 (D): -1.648 -0.074 ----- -1.332 -1.962 -0.438 RESID 34 (N): -0.928 -0.024 ----- -0.658 0.159 0.385 RESID 35 (S): 0.782 -0.226 ----- 0.368 0.528 -0.097 RESID 36 (N): -7.401 -2.173 ----- -2.573 1.751 0.138 RESID 37 (S): -2.606 -0.048 ----- -0.283 -0.979 0.025 RESID 38 (D): 3.404 0.331 ----- 0.519 -1.813 0.391 RESID 39 (I): -1.437 1.205 ----- -2.487 -0.355 0.463 RESID 40 (T): 8.300 0.154 ----- ----- -0.456 0.637 RESID 41 (D): -4.824 -1.076 ----- -0.766 -2.015 0.021 RESID 42 (Q): 0.383 0.198 ----- -0.302 3.123 0.489 RESID 43 (V): -12.259 0.019 ----- -3.192 -1.333 -1.061 RESID 44 (T): -9.495 0.044 ----- -0.763 -0.519 0.216 RESID 45 (W): 5.587 0.434 ----- -0.723 -0.789 1.863 RESID 46 (D): -0.811 -0.165 ----- -0.885 0.211 0.559 RESID 47 (S): -4.965 -0.261 ----- -4.250 -1.183 -0.018 RESID 48 (S): 0.437 0.067 ----- -0.560 -1.644 -0.224 RESID 49 (N): 2.213 0.264 ----- -0.618 -0.977 -0.341 RESID 50 (T): 5.560 0.128 ----- -0.471 -2.954 1.052 RESID 51 (D): -1.865 -0.057 ----- -0.092 -2.561 -0.040 RESID 52 (I): -2.370 -0.408 ----- 0.816 -0.157 -0.789 RESID 53 (L): -2.898 0.150 ----- -0.700 1.921 -0.287 RESID 54 (S): 6.347 0.082 ----- -2.534 -2.127 0.107 RESID 55 (I): 2.571 0.245 ----- -0.965 1.373 0.765 RESID 56 (S): -3.465 -0.349 ----- -0.727 -1.254 -0.224 RESID 57 (N): 1.381 0.182 ----- 1.300 1.639 0.293 RESID 58 (A): -1.197 -0.227 ----- -1.404 -1.219 0.127 RESID 59 (S): -3.054 0.525 ----- -0.370 -0.880 -0.134 RESID 60 (D): -4.947 0.137 ----- -3.370 -1.363 -0.106 RESID 61 (S): 4.857 0.166 ----- -2.394 -2.241 -0.303 RESID 62 (H): -5.082 -0.341 ----- -2.007 -2.821 0.319 RESID 63 (G): 5.893 ----- ----- -0.796 ----- 0.467 RESID 64 (L): 0.818 -0.901 ----- 1.814 -4.704 -0.180 RESID 65 (A): -11.802 0.692 ----- -1.498 0.051 1.455 RESID 66 (S): -2.961 -0.586 ----- 0.187 -2.164 0.121 RESID 67 (T): -4.723 -0.037 ----- -1.784 -1.530 -0.746 RESID 68 (L): 4.543 -0.166 ----- -0.020 -0.891 0.482 RESID 69 (N): -1.031 -0.307 ----- -1.187 0.961 0.160 RESID 70 (Q): -4.690 -0.728 ----- 0.020 0.780 -0.270 RESID 71 (G): -0.213 ----- ----- 0.138 ----- 1.012 RESID 72 (N): -1.008 0.375 ----- -1.048 -0.339 0.025 RESID 73 (V): -7.047 0.215 ----- -1.178 -0.421 -0.114 RESID 74 (K): -1.850 0.368 ----- -0.483 0.376 0.088 RESID 75 (V): 2.116 0.201 ----- -1.387 0.823 0.590 RESID 76 (T): -3.713 0.455 ----- -1.446 -0.918 -0.553 RESID 77 (A): -0.559 -1.090 ----- -1.968 -2.389 0.521 RESID 78 (S): -1.856 0.490 ----- -0.611 0.398 -0.057 RESID 79 (I): -5.113 -0.182 ----- 0.866 -1.757 0.761 RESID 80 (G): -0.045 ----- ----- -0.619 ----- -0.042 RESID 81 (G): 0.656 ----- ----- -0.331 ----- 0.704 RESID 82 (I): 2.515 -0.029 ----- -1.210 -1.563 0.239 RESID 83 (Q): 0.547 0.860 ----- -1.295 -0.221 0.220 RESID 84 (G): 2.560 ----- ----- 0.114 ----- 0.554 RESID 85 (S): -0.421 0.922 ----- -1.115 0.320 0.455 RESID 86 (T): -2.181 0.262 ----- -0.887 -1.964 -0.095 RESID 87 (D): 2.334 0.672 ----- 0.514 -0.609 -0.299 RESID 88 (F): -0.132 -0.383 ----- 0.420 -0.868 -0.122 RESID 89 (K): 2.822 0.210 ----- -1.474 -0.094 -1.249 RESID 90 (V): -3.349 -0.239 ----- -1.315 -1.956 0.428 RESID 91 (T): 1.104 -0.110 ----- -0.218 -2.934 0.177 DATA CS_STAT_INFO N RMS: 3.785 ppm Count: 88 Average Difference: 0.651 +/- 3.750 ppm DATA CS_STAT_INFO HA RMS: 0.502 ppm Count: 94 Average Difference: 0.037 +/- 0.503 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.346 ppm Count: 88 Average Difference: 0.805 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.696 ppm Count: 83 Average Difference: 0.880 +/- 1.459 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 88 Average Difference: -0.152 +/- 0.558 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.523 -0.246 RESID 2 (P): CA 61.221 61.221 62.863 -1.642 RESID 2 (P): CB 31.416 31.416 32.402 -0.986 RESID 3 (A): N 123.804 123.804 123.088 0.716 RESID 3 (A): HA 4.206 4.206 4.333 -0.127 RESID 3 (A): CA 51.395 51.395 52.139 -0.744 RESID 3 (A): CB 18.840 18.840 20.478 -1.638 RESID 3 (A): H 8.647 8.647 8.020 0.627 RESID 4 (A): N 124.059 124.059 125.588 -1.529 RESID 4 (A): HA 4.709 4.709 4.717 -0.008 RESID 4 (A): CA 50.022 50.022 50.275 -0.253 RESID 4 (A): CB 19.897 19.897 21.030 -1.133 RESID 4 (A): H 8.239 8.239 8.222 0.017 RESID 5 (L): N 124.019 124.019 122.275 1.744 RESID 5 (L): HA 3.372 3.372 4.454 -1.082 RESID 5 (L): CA 55.008 55.008 56.733 -1.725 RESID 5 (L): CB 41.242 41.242 41.944 -0.702 RESID 5 (L): H 8.560 8.560 8.838 -0.278 RESID 6 (V): N 123.356 123.356 123.397 -0.041 RESID 6 (V): HA 4.097 4.097 4.355 -0.258 RESID 6 (V): CA 62.340 62.340 62.385 -0.045 RESID 6 (V): CB 32.948 32.948 34.148 -1.200 RESID 6 (V): H 9.119 9.119 8.521 0.598 RESID 7 (S): N 112.134 112.134 113.290 -1.156 RESID 7 (S): HA 4.445 4.445 4.748 -0.303 RESID 7 (S): CA 56.349 56.349 57.113 -0.764 RESID 7 (S): CB 64.361 64.361 65.886 -1.525 RESID 7 (S): H 7.680 7.680 7.678 0.001 RESID 8 (I): N 118.674 118.674 115.985 2.689 RESID 8 (I): HA 4.673 4.673 4.965 -0.292 RESID 8 (I): CA 59.146 59.146 59.981 -0.835 RESID 8 (I): CB 41.674 41.674 42.490 -0.816 RESID 8 (I): H 8.354 8.354 8.104 0.250 RESID 9 (S): N 121.318 121.318 120.246 1.072 RESID 9 (S): HA 4.863 4.863 4.873 -0.010 RESID 9 (S): CA 55.381 55.381 57.655 -2.274 RESID 9 (S): CB 64.243 64.243 63.750 0.493 RESID 9 (S): H 9.028 9.028 8.672 0.356 RESID 10 (V): N 127.509 127.509 120.610 6.899 RESID 10 (V): HA 5.050 5.050 4.556 0.494 RESID 10 (V): CA 60.912 60.912 60.033 0.879 RESID 10 (V): CB 33.387 33.387 33.746 -0.359 RESID 10 (V): H 8.911 8.911 8.391 0.520 RESID 11 (S): N 121.861 121.861 122.195 -0.334 RESID 11 (S): CB 64.373 64.373 63.686 0.687 RESID 11 (S): H 9.205 9.205 8.438 0.767 RESID 12 (P): HA 4.704 4.704 4.914 -0.210 RESID 12 (P): CA 60.899 60.899 63.050 -2.151 RESID 12 (P): CB 34.089 34.089 32.187 1.902 RESID 13 (T): N 116.138 116.138 116.801 -0.663 RESID 13 (T): HA 4.770 4.770 4.577 0.193 RESID 13 (T): CA 60.153 60.153 60.897 -0.744 RESID 13 (T): CB 69.426 69.426 69.864 -0.438 RESID 13 (T): H 8.679 8.679 8.563 0.116 RESID 14 (N): N 124.457 124.457 124.890 -0.433 RESID 14 (N): HA 4.695 4.695 5.247 -0.552 RESID 14 (N): CA 53.128 53.128 52.340 0.788 RESID 14 (N): CB 36.593 36.593 39.467 -2.874 RESID 14 (N): H 8.710 8.710 8.664 0.046 RESID 15 (S): N 113.673 113.673 118.003 -4.330 RESID 15 (S): HA 4.648 4.648 4.704 -0.056 RESID 15 (S): CA 55.644 55.644 57.621 -1.977 RESID 15 (S): CB 63.953 63.953 64.528 -0.575 RESID 15 (S): H 9.127 9.127 8.294 0.833 RESID 16 (T): N 113.579 113.579 113.142 0.437 RESID 16 (T): HA 4.976 4.976 5.393 -0.417 RESID 16 (T): CA 58.445 58.445 60.507 -2.062 RESID 16 (T): CB 70.534 70.534 70.859 -0.325 RESID 16 (T): H 7.962 7.962 8.343 -0.381 RESID 17 (V): N 121.479 121.479 117.447 4.032 RESID 17 (V): HA 4.320 4.320 4.599 -0.279 RESID 17 (V): CA 59.937 59.937 59.935 0.002 RESID 17 (V): CB 35.404 35.404 35.778 -0.374 RESID 17 (V): H 7.969 7.969 9.127 -1.158 RESID 18 (A): N 126.014 126.014 124.849 1.165 RESID 18 (A): HA 4.175 4.175 4.488 -0.313 RESID 18 (A): CA 50.963 50.963 51.843 -0.880 RESID 18 (A): CB 18.922 18.922 19.608 -0.686 RESID 18 (A): H 7.756 7.756 8.297 -0.541 RESID 19 (K): N 119.741 119.741 121.877 -2.136 RESID 19 (K): HA 3.487 3.487 3.968 -0.481 RESID 19 (K): CA 57.772 57.772 57.531 0.241 RESID 19 (K): CB 31.602 31.602 32.907 -1.305 RESID 19 (K): H 7.893 7.893 8.080 -0.187 RESID 20 (G): N 116.709 116.709 113.455 3.254 RESID 20 (G): CA 43.763 43.763 45.383 -1.620 RESID 20 (G): H 8.615 8.615 8.809 -0.194 RESID 21 (L): N 123.004 123.004 123.355 -0.351 RESID 21 (L): HA 4.588 4.588 4.727 -0.139 RESID 21 (L): CA 53.365 53.365 53.834 -0.469 RESID 21 (L): CB 40.962 40.962 45.969 -5.007 RESID 21 (L): H 8.013 8.013 8.019 -0.006 RESID 22 (Q): N 117.504 117.504 115.708 1.796 RESID 22 (Q): HA 5.128 5.128 5.134 -0.006 RESID 22 (Q): CA 53.669 53.669 54.230 -0.561 RESID 22 (Q): CB 30.914 30.914 32.224 -1.310 RESID 22 (Q): H 8.223 8.223 8.155 0.068 RESID 23 (E): N 118.125 118.125 120.078 -1.953 RESID 23 (E): HA 4.563 4.563 4.539 0.024 RESID 23 (E): CA 52.867 52.867 55.033 -2.166 RESID 23 (E): CB 32.874 32.874 31.216 1.658 RESID 23 (E): H 8.188 8.188 8.517 -0.329 RESID 24 (N): N 125.841 125.841 124.336 1.505 RESID 24 (N): HA 4.778 4.778 4.876 -0.098 RESID 24 (N): CA 52.511 52.511 53.277 -0.766 RESID 24 (N): CB 39.746 39.746 39.862 -0.116 RESID 24 (N): H 9.391 9.391 8.704 0.687 RESID 25 (F): N 122.823 122.823 126.527 -3.704 RESID 25 (F): HA 4.651 4.651 4.861 -0.210 RESID 25 (F): CA 57.123 57.123 57.297 -0.174 RESID 25 (F): CB 39.059 39.059 43.148 -4.089 RESID 25 (F): H 8.062 8.062 8.163 -0.101 RESID 26 (K): N 119.114 119.114 125.679 -6.565 RESID 26 (K): HA 5.244 5.244 4.320 0.924 RESID 26 (K): CA 52.976 52.976 54.867 -1.891 RESID 26 (K): CB 34.661 34.661 35.429 -0.768 RESID 26 (K): H 9.255 9.255 7.900 1.355 RESID 27 (A): N 125.586 125.586 125.780 -0.194 RESID 27 (A): HA 5.262 5.262 4.545 0.717 RESID 27 (A): CA 48.817 48.817 50.833 -2.016 RESID 27 (A): CB 21.160 21.160 21.801 -0.641 RESID 27 (A): H 9.120 9.120 8.517 0.603 RESID 28 (T): N 120.627 120.627 120.158 0.469 RESID 28 (T): HA 4.837 4.837 4.621 0.216 RESID 28 (T): CA 60.566 60.566 61.311 -0.745 RESID 28 (T): CB 69.478 69.478 70.004 -0.526 RESID 28 (T): H 9.062 9.062 8.151 0.911 RESID 29 (G): N 115.788 115.788 113.868 1.920 RESID 29 (G): CA 44.316 44.316 43.654 0.662 RESID 29 (G): H 9.663 9.663 8.889 0.774 RESID 30 (I): N 123.085 123.085 122.740 0.345 RESID 30 (I): HA 4.778 4.778 4.203 0.575 RESID 30 (I): CA 59.388 59.388 60.251 -0.863 RESID 30 (I): CB 36.883 36.883 41.774 -4.891 RESID 30 (I): H 7.914 7.914 8.678 -0.764 RESID 31 (F): N 125.209 125.209 123.740 1.469 RESID 31 (F): HA 5.370 5.370 5.310 0.060 RESID 31 (F): CA 56.487 56.487 55.385 1.102 RESID 31 (F): CB 41.153 41.153 41.645 -0.492 RESID 31 (F): H 8.316 8.316 8.239 0.077 RESID 32 (T): N 113.843 113.843 116.427 -2.584 RESID 32 (T): HA 4.404 4.404 4.263 0.141 RESID 32 (T): CA 64.157 64.157 64.913 -0.756 RESID 32 (T): CB 68.540 68.540 68.614 -0.074 RESID 32 (T): H 9.335 9.335 9.058 0.277 RESID 33 (D): N 118.800 118.800 120.231 -1.431 RESID 33 (D): HA 4.621 4.621 4.727 -0.106 RESID 33 (D): CA 51.963 51.963 53.369 -1.406 RESID 33 (D): CB 38.494 38.494 40.515 -2.021 RESID 33 (D): H 7.689 7.689 8.184 -0.495 RESID 34 (N): N 112.995 112.995 113.958 -0.963 RESID 34 (N): HA 4.348 4.348 4.344 0.004 RESID 34 (N): CA 54.346 54.346 54.732 -0.386 RESID 34 (N): CB 36.490 36.490 36.434 0.056 RESID 34 (N): H 8.370 8.370 8.001 0.369 RESID 35 (S): N 115.545 115.545 115.754 -0.209 RESID 35 (S): HA 4.413 4.413 4.649 -0.236 RESID 35 (S): CA 57.882 57.882 57.679 0.203 RESID 35 (S): CB 63.770 63.770 64.596 -0.826 RESID 35 (S): H 7.990 7.990 7.945 0.045 RESID 36 (N): N 116.053 116.053 125.402 -9.349 RESID 36 (N): HA 2.890 2.890 4.958 -2.068 RESID 36 (N): CA 50.674 50.674 53.422 -2.748 RESID 36 (N): CB 41.799 41.799 40.354 1.445 RESID 36 (N): H 8.518 8.518 8.886 -0.368 RESID 37 (S): N 113.191 113.191 117.396 -4.205 RESID 37 (S): HA 4.715 4.715 4.726 -0.011 RESID 37 (S): CA 56.801 56.801 57.292 -0.491 RESID 37 (S): CB 64.872 64.872 66.032 -1.160 RESID 37 (S): H 8.667 8.667 8.770 -0.103 RESID 38 (D): N 123.962 123.962 122.209 1.753 RESID 38 (D): HA 4.987 4.987 4.736 0.251 RESID 38 (D): CA 54.201 54.201 53.293 0.908 RESID 38 (D): CB 39.929 39.929 41.201 -1.272 RESID 38 (D): H 8.848 8.848 8.503 0.345 RESID 39 (I): N 121.216 121.216 120.500 0.716 RESID 39 (I): HA 4.871 4.871 3.699 1.172 RESID 39 (I): CA 59.707 59.707 62.011 -2.304 RESID 39 (I): CB 37.086 37.086 35.979 1.107 RESID 39 (I): H 8.815 8.815 8.210 0.605 RESID 40 (T): N 122.867 122.867 115.804 7.063 RESID 40 (T): HA 4.288 4.288 4.003 0.285 RESID 40 (T): CB 68.527 68.527 68.865 -0.338 RESID 40 (T): H 8.679 8.679 8.304 0.375 RESID 41 (D): N 114.081 114.081 118.942 -4.861 RESID 41 (D): HA 3.698 3.698 4.848 -1.150 RESID 41 (D): CA 53.478 53.478 53.767 -0.289 RESID 41 (D): CB 38.718 38.718 40.680 -1.962 RESID 41 (D): H 8.539 8.539 8.217 0.322 RESID 42 (Q): N 117.087 117.087 117.514 -0.427 RESID 42 (Q): HA 4.151 4.151 4.051 0.100 RESID 42 (Q): CA 55.536 55.536 56.222 -0.686 RESID 42 (Q): CB 30.216 30.216 27.219 2.997 RESID 42 (Q): H 7.718 7.718 7.693 0.025 RESID 43 (V): N 109.916 109.916 123.478 -13.562 RESID 43 (V): HA 4.089 4.089 4.039 0.050 RESID 43 (V): CA 58.840 58.840 61.889 -3.049 RESID 43 (V): CB 31.273 31.273 32.484 -1.211 RESID 43 (V): H 6.902 6.902 8.053 -1.151 RESID 44 (T): N 116.272 116.272 124.949 -8.677 RESID 44 (T): HA 4.315 4.315 4.094 0.221 RESID 44 (T): CA 61.651 61.651 63.329 -1.678 RESID 44 (T): CB 68.890 68.890 69.031 -0.141 RESID 44 (T): H 8.787 8.787 8.636 0.151 RESID 45 (W): N 132.098 132.098 126.781 5.317 RESID 45 (W): HA 5.245 5.245 4.872 0.373 RESID 45 (W): CA 55.387 55.387 55.889 -0.502 RESID 45 (W): CB 30.077 30.077 30.939 -0.862 RESID 45 (W): H 10.351 10.351 8.316 2.035 RESID 46 (D): N 121.897 121.897 122.626 -0.729 RESID 46 (D): HA 4.857 4.857 5.000 -0.143 RESID 46 (D): CA 52.797 52.797 53.451 -0.654 RESID 46 (D): CB 45.075 45.075 44.044 1.031 RESID 46 (D): H 9.471 9.471 8.507 0.964 RESID 47 (S): N 113.805 113.805 118.916 -5.111 RESID 47 (S): HA 5.043 5.043 5.168 -0.125 RESID 47 (S): CA 53.059 53.059 56.967 -3.908 RESID 47 (S): CB 64.880 64.880 66.816 -1.935 RESID 47 (S): H 8.502 8.502 8.524 -0.022 RESID 48 (S): N 119.614 119.614 118.103 1.511 RESID 48 (S): HA 4.264 4.264 4.170 0.094 RESID 48 (S): CA 59.404 59.404 60.906 -1.502 RESID 48 (S): CB 62.026 62.026 63.427 -1.401 RESID 48 (S): H 8.517 8.517 8.520 -0.003 RESID 49 (N): N 118.260 118.260 115.033 3.227 RESID 49 (N): HA 4.898 4.898 4.513 0.385 RESID 49 (N): CA 52.841 52.841 54.467 -1.625 RESID 49 (N): CB 37.720 37.720 38.809 -1.089 RESID 49 (N): H 7.816 7.816 8.187 -0.371 RESID 50 (T): N 119.288 119.288 111.762 7.526 RESID 50 (T): HA 4.541 4.541 4.517 0.024 RESID 50 (T): CA 62.137 62.137 63.113 -0.976 RESID 50 (T): CB 67.100 67.100 69.327 -2.227 RESID 50 (T): H 9.049 9.049 8.364 0.685 RESID 51 (D): N 118.825 118.825 121.748 -2.923 RESID 51 (D): HA 4.586 4.586 4.795 -0.209 RESID 51 (D): CA 54.690 54.690 55.185 -0.495 RESID 51 (D): CB 39.658 39.658 42.182 -2.524 RESID 51 (D): H 8.251 8.251 8.465 -0.214 RESID 52 (I): N 118.411 118.411 121.570 -3.159 RESID 52 (I): HA 3.925 3.925 4.410 -0.485 RESID 52 (I): CA 61.681 61.681 60.966 0.715 RESID 52 (I): CB 38.896 38.896 39.314 -0.418 RESID 52 (I): H 7.169 7.169 8.123 -0.954 RESID 53 (L): N 120.126 120.126 123.031 -2.905 RESID 53 (L): HA 5.021 5.021 5.457 -0.436 RESID 53 (L): CA 53.281 53.281 54.053 -0.772 RESID 53 (L): CB 46.405 46.405 45.553 0.852 RESID 53 (L): H 7.876 7.876 7.948 -0.072 RESID 54 (S): N 122.252 122.252 117.433 4.819 RESID 54 (S): HA 4.959 4.959 4.932 0.027 RESID 54 (S): CA 54.724 54.724 57.022 -2.298 RESID 54 (S): CB 64.417 64.417 66.408 -1.991 RESID 54 (S): H 8.650 8.650 8.791 -0.141 RESID 55 (I): N 123.973 123.973 123.855 0.118 RESID 55 (I): HA 4.901 4.901 4.562 0.339 RESID 55 (I): CA 58.868 58.868 60.619 -1.751 RESID 55 (I): CB 41.418 41.418 39.991 1.427 RESID 55 (I): H 9.081 9.081 8.619 0.462 RESID 56 (S): N 119.540 119.540 123.417 -3.877 RESID 56 (S): HA 4.387 4.387 4.659 -0.272 RESID 56 (S): CA 56.626 56.626 57.398 -0.772 RESID 56 (S): CB 63.106 63.106 64.422 -1.316 RESID 56 (S): H 7.905 7.905 8.220 -0.315 RESID 57 (N): N 124.207 124.207 123.283 0.924 RESID 57 (N): HA 5.019 5.019 4.468 0.551 RESID 57 (N): CA 52.469 52.469 52.033 0.436 RESID 57 (N): CB 40.090 40.090 38.352 1.738 RESID 57 (N): H 8.945 8.945 8.463 0.482 RESID 58 (A): N 124.301 124.301 126.279 -1.978 RESID 58 (A): HA 4.133 4.133 4.110 0.023 RESID 58 (A): CA 51.287 51.287 52.398 -1.111 RESID 58 (A): CB 18.354 18.354 19.413 -1.059 RESID 58 (A): H 8.150 8.150 8.129 0.021 RESID 59 (S): N 113.299 113.299 115.154 -1.855 RESID 59 (S): HA 4.698 4.698 4.221 0.477 RESID 59 (S): CA 60.003 60.003 60.397 -0.394 RESID 59 (S): CB 62.574 62.574 63.358 -0.783 RESID 59 (S): H 8.377 8.377 8.576 -0.199 RESID 60 (D): N 116.275 116.275 120.604 -4.329 RESID 60 (D): HA 4.661 4.661 4.510 0.151 RESID 60 (D): CA 52.769 52.769 56.034 -3.265 RESID 60 (D): CB 39.712 39.712 41.113 -1.401 RESID 60 (D): H 8.311 8.311 8.086 0.225 RESID 61 (S): N 112.650 112.650 110.553 2.097 RESID 61 (S): HA 4.630 4.630 4.446 0.184 RESID 61 (S): CA 56.180 56.180 58.523 -2.343 RESID 61 (S): CB 61.843 61.843 63.550 -1.708 RESID 61 (S): H 7.588 7.588 7.984 -0.396 RESID 62 (H): N 119.790 119.790 122.272 -2.482 RESID 62 (H): HA 4.047 4.047 4.664 -0.617 RESID 62 (H): CA 56.919 56.919 56.408 0.511 RESID 62 (H): CB 27.524 27.524 30.865 -3.341 RESID 62 (H): H 8.029 8.029 8.040 -0.011 RESID 63 (G): N 113.301 113.301 106.781 6.520 RESID 63 (G): CA 43.653 43.653 43.928 -0.275 RESID 63 (G): H 8.733 8.733 8.110 0.623 RESID 64 (L): N 120.664 120.664 120.201 0.463 RESID 64 (L): HA 4.386 4.386 4.753 -0.367 RESID 64 (L): CA 54.893 54.893 54.790 0.103 RESID 64 (L): CB 41.463 41.463 47.002 -5.540 RESID 64 (L): H 7.679 7.679 7.520 0.159 RESID 65 (A): N 108.346 108.346 123.402 -15.056 RESID 65 (A): HA 5.402 5.402 4.675 0.727 RESID 65 (A): CA 49.267 49.267 50.328 -1.062 RESID 65 (A): CB 21.555 21.555 20.397 1.158 RESID 65 (A): H 9.874 9.874 8.495 1.379 RESID 66 (S): N 115.951 115.951 120.313 -4.362 RESID 66 (S): HA 4.909 4.909 4.792 0.117 RESID 66 (S): CA 56.645 56.645 57.190 -0.545 RESID 66 (S): CB 63.823 63.823 64.562 -0.739 RESID 66 (S): H 8.938 8.938 8.678 0.260 RESID 67 (T): N 113.596 113.596 120.705 -7.109 RESID 67 (T): HA 4.649 4.649 4.986 -0.337 RESID 67 (T): CA 59.216 59.216 61.009 -1.793 RESID 67 (T): CB 69.006 69.006 71.273 -2.267 RESID 67 (T): H 8.258 8.258 8.558 -0.300 RESID 68 (L): N 124.151 124.151 127.394 -3.243 RESID 68 (L): HA 4.356 4.356 4.710 -0.354 RESID 68 (L): CA 55.112 55.112 54.525 0.587 RESID 68 (L): CB 42.915 42.915 41.341 1.574 RESID 68 (L): H 8.616 8.616 8.754 -0.138 RESID 69 (N): N 115.821 115.821 117.160 -1.339 RESID 69 (N): HA 4.644 4.644 4.963 -0.319 RESID 69 (N): CA 51.456 51.456 51.858 -0.403 RESID 69 (N): CB 42.306 42.306 40.710 1.596 RESID 69 (N): H 7.965 7.965 7.561 0.404 RESID 70 (Q): N 114.564 114.564 115.929 -1.365 RESID 70 (Q): HA 3.925 3.925 4.773 -0.848 RESID 70 (Q): CA 55.237 55.237 54.634 0.603 RESID 70 (Q): CB 29.006 29.006 28.412 0.594 RESID 70 (Q): H 8.287 8.287 8.492 -0.205 RESID 71 (G): N 108.006 108.006 109.094 -1.088 RESID 71 (G): CA 43.686 43.686 44.865 -1.179 RESID 71 (G): H 8.520 8.520 8.012 0.508 RESID 72 (N): N 117.785 117.785 118.167 -0.382 RESID 72 (N): HA 5.473 5.473 4.886 0.587 RESID 72 (N): CA 51.691 51.691 51.872 -0.181 RESID 72 (N): CB 39.896 39.896 40.962 -1.066 RESID 72 (N): H 8.420 8.420 8.413 0.007 RESID 73 (V): N 115.848 115.848 118.148 -2.300 RESID 73 (V): HA 4.531 4.531 4.226 0.305 RESID 73 (V): CA 58.975 58.975 59.865 -0.890 RESID 73 (V): CB 35.179 35.179 35.201 -0.022 RESID 73 (V): H 8.990 8.990 8.099 0.891 RESID 74 (K): N 123.195 123.195 123.349 -0.154 RESID 74 (K): HA 5.156 5.156 4.558 0.598 RESID 74 (K): CA 53.881 53.881 55.057 -1.176 RESID 74 (K): CB 33.597 33.597 33.172 0.425 RESID 74 (K): H 8.715 8.715 8.387 0.328 RESID 75 (V): N 129.522 129.522 129.540 -0.018 RESID 75 (V): HA 4.542 4.542 4.932 -0.390 RESID 75 (V): CA 60.816 60.816 61.374 -0.558 RESID 75 (V): CB 32.483 32.483 34.283 -1.800 RESID 75 (V): H 8.975 8.975 9.122 -0.147 RESID 76 (T): N 120.548 120.548 121.961 -1.413 RESID 76 (T): HA 5.066 5.066 4.616 0.450 RESID 76 (T): CA 59.783 59.783 60.631 -0.848 RESID 76 (T): CB 70.733 70.733 71.038 -0.305 RESID 76 (T): H 8.650 8.650 8.892 -0.242 RESID 77 (A): N 126.454 126.454 128.311 -1.857 RESID 77 (A): HA 4.380 4.380 5.483 -1.103 RESID 77 (A): CA 48.430 48.430 49.749 -1.319 RESID 77 (A): CB 20.544 20.544 22.374 -1.830 RESID 77 (A): H 8.674 8.674 7.980 0.694 RESID 78 (S): N 113.568 113.568 117.559 -3.991 RESID 78 (S): HA 5.376 5.376 4.811 0.565 RESID 78 (S): CA 56.077 56.077 57.125 -1.048 RESID 78 (S): CB 65.730 65.730 66.112 -0.382 RESID 78 (S): H 8.117 8.117 8.242 -0.125 RESID 79 (I): N 121.071 121.071 123.083 -2.012 RESID 79 (I): HA 4.141 4.141 4.389 -0.248 RESID 79 (I): CA 61.124 61.124 60.548 0.576 RESID 79 (I): CB 38.809 38.809 41.070 -2.261 RESID 79 (I): H 8.446 8.446 7.912 0.534 RESID 80 (G): N 117.157 117.157 114.514 2.643 RESID 80 (G): CA 46.006 46.006 46.686 -0.680 RESID 80 (G): H 8.899 8.899 8.652 0.247 RESID 81 (G): N 110.716 110.716 110.873 -0.157 RESID 81 (G): CA 44.378 44.378 45.011 -0.634 RESID 81 (G): H 8.742 8.742 8.198 0.544 RESID 82 (I): N 124.112 124.112 121.722 2.390 RESID 82 (I): HA 4.200 4.200 4.258 -0.058 RESID 82 (I): CA 59.033 59.033 60.156 -1.123 RESID 82 (I): CB 36.777 36.777 38.555 -1.778 RESID 82 (I): H 8.188 8.188 7.953 0.235 RESID 83 (Q): N 122.453 122.453 121.198 1.255 RESID 83 (Q): HA 5.395 5.395 4.490 0.905 RESID 83 (Q): CA 53.020 53.020 54.306 -1.286 RESID 83 (Q): CB 32.515 32.515 32.860 -0.345 RESID 83 (Q): H 8.423 8.423 8.073 0.350 RESID 84 (G): N 111.437 111.437 107.556 3.881 RESID 84 (G): CA 43.698 43.698 43.695 0.003 RESID 84 (G): H 8.931 8.931 8.986 -0.055 RESID 85 (S): N 113.877 113.877 114.215 -0.338 RESID 85 (S): HA 5.841 5.841 4.744 1.097 RESID 85 (S): CA 56.264 56.264 57.331 -1.067 RESID 85 (S): CB 66.946 66.946 66.338 0.608 RESID 85 (S): H 8.710 8.710 8.120 0.590 RESID 86 (T): N 115.389 115.389 116.090 -0.701 RESID 86 (T): HA 4.772 4.772 4.594 0.178 RESID 86 (T): CA 60.313 60.313 61.966 -1.653 RESID 86 (T): CB 69.953 69.953 71.952 -1.999 RESID 86 (T): H 8.854 8.854 9.124 -0.270 RESID 87 (D): N 124.623 124.623 124.717 -0.094 RESID 87 (D): HA 5.436 5.436 5.057 0.379 RESID 87 (D): CA 53.796 53.796 52.695 1.101 RESID 87 (D): CB 42.010 42.010 43.584 -1.574 RESID 87 (D): H 7.953 7.953 8.492 -0.539 RESID 88 (F): N 123.577 123.577 122.465 1.112 RESID 88 (F): HA 4.931 4.931 5.694 -0.763 RESID 88 (F): CA 56.968 56.968 55.353 1.615 RESID 88 (F): CB 42.884 42.884 42.946 -0.062 RESID 88 (F): H 9.094 9.094 7.965 1.129 RESID 89 (K): N 126.965 126.965 124.764 2.201 RESID 89 (K): HA 5.038 5.038 4.793 0.245 RESID 89 (K): CA 53.889 53.889 55.131 -1.242 RESID 89 (K): CB 34.669 34.669 36.056 -1.387 RESID 89 (K): H 7.269 7.269 8.795 -1.526 RESID 90 (V): N 126.148 126.148 129.692 -3.544 RESID 90 (V): HA 5.011 5.011 5.307 -0.296 RESID 90 (V): CA 59.547 59.547 60.631 -1.084 RESID 90 (V): CB 30.948 30.948 33.846 -2.898 RESID 90 (V): H 9.086 9.086 8.880 0.206 RESID 91 (T): N 120.506 120.506 119.315 1.191 RESID 91 (T): HA 4.568 4.568 4.699 -0.131 RESID 91 (T): CA 59.348 59.348 59.579 -0.231 RESID 91 (T): CB 68.970 68.970 71.556 -2.586 RESID 91 (T): H 8.757 8.757 8.426 0.331 N HA C CA CB H RESID 3 (A): 0.716 -0.127 ----- -0.744 -1.638 0.627 RESID 4 (A): -1.529 -0.008 ----- -0.253 -1.133 0.017 RESID 5 (L): 1.744 -1.082 ----- -1.725 -0.702 -0.278 RESID 6 (V): -0.041 -0.258 ----- -0.045 -1.200 0.598 RESID 7 (S): -1.156 -0.303 ----- -0.764 -1.525 0.001 RESID 8 (I): 2.689 -0.292 ----- -0.835 -0.816 0.250 RESID 9 (S): 1.072 -0.010 ----- -2.274 0.493 0.356 RESID 10 (V): 6.899 0.494 ----- 0.879 -0.359 0.520 RESID 11 (S): -0.334 ----- ----- ----- 0.687 0.767 RESID 12 (P): ----- -0.210 ----- -2.151 1.902 ----- RESID 13 (T): -0.663 0.193 ----- -0.744 -0.438 0.116 RESID 14 (N): -0.433 -0.552 ----- 0.788 -2.874 0.046 RESID 15 (S): -4.330 -0.056 ----- -1.977 -0.575 0.833 RESID 16 (T): 0.437 -0.417 ----- -2.062 -0.325 -0.381 RESID 17 (V): 4.032 -0.279 ----- 0.002 -0.374 -1.158 RESID 18 (A): 1.165 -0.313 ----- -0.880 -0.686 -0.541 RESID 19 (K): -2.136 -0.481 ----- 0.241 -1.305 -0.187 RESID 20 (G): 3.254 ----- ----- -1.620 ----- -0.194 RESID 21 (L): -0.351 -0.139 ----- -0.469 -5.007 -0.006 RESID 22 (Q): 1.796 -0.006 ----- -0.561 -1.310 0.068 RESID 23 (E): -1.953 0.024 ----- -2.166 1.658 -0.329 RESID 24 (N): 1.505 -0.098 ----- -0.766 -0.116 0.687 RESID 25 (F): -3.704 -0.210 ----- -0.174 -4.089 -0.101 RESID 26 (K): -6.565 0.924 ----- -1.891 -0.768 1.355 RESID 27 (A): -0.194 0.717 ----- -2.016 -0.641 0.603 RESID 28 (T): 0.469 0.216 ----- -0.745 -0.526 0.911 RESID 29 (G): 1.920 ----- ----- 0.662 ----- 0.774 RESID 30 (I): 0.345 0.575 ----- -0.863 -4.891 -0.764 RESID 31 (F): 1.469 0.060 ----- 1.102 -0.492 0.077 RESID 32 (T): -2.584 0.141 ----- -0.756 -0.074 0.277 RESID 33 (D): -1.431 -0.106 ----- -1.406 -2.021 -0.495 RESID 34 (N): -0.963 0.004 ----- -0.386 0.056 0.369 RESID 35 (S): -0.209 -0.236 ----- 0.203 -0.826 0.045 RESID 36 (N): -9.349 -2.068 ----- -2.748 1.445 -0.368 RESID 37 (S): -4.205 -0.011 ----- -0.491 -1.160 -0.103 RESID 38 (D): 1.753 0.251 ----- 0.908 -1.272 0.345 RESID 39 (I): 0.716 1.172 ----- -2.304 1.107 0.605 RESID 40 (T): 7.063 0.285 ----- ----- -0.338 0.375 RESID 41 (D): -4.861 -1.150 ----- -0.289 -1.962 0.322 RESID 42 (Q): -0.427 0.100 ----- -0.686 2.997 0.025 RESID 43 (V): -13.562 0.050 ----- -3.049 -1.211 -1.151 RESID 44 (T): -8.677 0.221 ----- -1.678 -0.141 0.151 RESID 45 (W): 5.317 0.373 ----- -0.502 -0.862 2.035 RESID 46 (D): -0.729 -0.143 ----- -0.654 1.031 0.964 RESID 47 (S): -5.111 -0.125 ----- -3.908 -1.935 -0.022 RESID 48 (S): 1.511 0.094 ----- -1.502 -1.401 -0.003 RESID 49 (N): 3.227 0.385 ----- -1.625 -1.089 -0.371 RESID 50 (T): 7.526 0.024 ----- -0.976 -2.227 0.685 RESID 51 (D): -2.923 -0.209 ----- -0.495 -2.524 -0.214 RESID 52 (I): -3.159 -0.485 ----- 0.715 -0.418 -0.954 RESID 53 (L): -2.905 -0.436 ----- -0.772 0.852 -0.072 RESID 54 (S): 4.819 0.027 ----- -2.298 -1.991 -0.141 RESID 55 (I): 0.118 0.339 ----- -1.751 1.427 0.462 RESID 56 (S): -3.877 -0.272 ----- -0.772 -1.316 -0.315 RESID 57 (N): 0.924 0.551 ----- 0.436 1.738 0.482 RESID 58 (A): -1.978 0.023 ----- -1.111 -1.059 0.021 RESID 59 (S): -1.855 0.477 ----- -0.394 -0.783 -0.199 RESID 60 (D): -4.329 0.151 ----- -3.265 -1.401 0.225 RESID 61 (S): 2.097 0.184 ----- -2.343 -1.708 -0.396 RESID 62 (H): -2.482 -0.617 ----- 0.511 -3.341 -0.011 RESID 63 (G): 6.520 ----- ----- -0.275 ----- 0.623 RESID 64 (L): 0.463 -0.367 ----- 0.103 -5.540 0.159 RESID 65 (A): -15.056 0.727 ----- -1.062 1.158 1.379 RESID 66 (S): -4.362 0.117 ----- -0.545 -0.739 0.260 RESID 67 (T): -7.109 -0.337 ----- -1.793 -2.267 -0.300 RESID 68 (L): -3.243 -0.354 ----- 0.587 1.574 -0.138 RESID 69 (N): -1.339 -0.319 ----- -0.403 1.596 0.404 RESID 70 (Q): -1.365 -0.848 ----- 0.603 0.594 -0.205 RESID 71 (G): -1.088 ----- ----- -1.179 ----- 0.508 RESID 72 (N): -0.382 0.587 ----- -0.181 -1.066 0.007 RESID 73 (V): -2.300 0.305 ----- -0.890 -0.022 0.891 RESID 74 (K): -0.154 0.598 ----- -1.176 0.425 0.328 RESID 75 (V): -0.018 -0.390 ----- -0.558 -1.800 -0.147 RESID 76 (T): -1.413 0.450 ----- -0.848 -0.305 -0.242 RESID 77 (A): -1.857 -1.103 ----- -1.319 -1.830 0.694 RESID 78 (S): -3.991 0.565 ----- -1.048 -0.382 -0.125 RESID 79 (I): -2.012 -0.248 ----- 0.576 -2.261 0.534 RESID 80 (G): 2.643 ----- ----- -0.680 ----- 0.247 RESID 81 (G): -0.157 ----- ----- -0.634 ----- 0.544 RESID 82 (I): 2.390 -0.058 ----- -1.123 -1.778 0.235 RESID 83 (Q): 1.255 0.905 ----- -1.286 -0.345 0.350 RESID 84 (G): 3.881 ----- ----- 0.003 ----- -0.055 RESID 85 (S): -0.338 1.097 ----- -1.067 0.608 0.590 RESID 86 (T): -0.701 0.178 ----- -1.653 -1.999 -0.270 RESID 87 (D): -0.094 0.379 ----- 1.101 -1.574 -0.539 RESID 88 (F): 1.112 -0.763 ----- 1.615 -0.062 1.129 RESID 89 (K): 2.201 0.245 ----- -1.242 -1.387 -1.526 RESID 90 (V): -3.544 -0.296 ----- -1.084 -2.898 0.206 RESID 91 (T): 1.191 -0.131 ----- -0.231 -2.586 0.331 DATA CS_STAT_INFO N RMS: 3.846 ppm Count: 88 Average Difference: 0.719 +/- 3.800 ppm DATA CS_STAT_INFO HA RMS: 0.530 ppm Count: 94 Average Difference: 0.054 +/- 0.530 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 88 Average Difference: 0.827 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.755 ppm Count: 83 Average Difference: 0.859 +/- 1.540 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 88 Average Difference: -0.149 +/- 0.559 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.427 -0.150 RESID 2 (P): CA 61.221 61.221 62.678 -1.457 RESID 2 (P): CB 31.416 31.416 32.273 -0.857 RESID 3 (A): N 123.804 123.804 123.506 0.298 RESID 3 (A): HA 4.206 4.206 4.021 0.185 RESID 3 (A): CA 51.395 51.395 52.066 -0.671 RESID 3 (A): CB 18.840 18.840 18.149 0.691 RESID 3 (A): H 8.647 8.647 8.243 0.404 RESID 4 (A): N 124.059 124.059 126.784 -2.725 RESID 4 (A): HA 4.709 4.709 4.747 -0.038 RESID 4 (A): CA 50.022 50.022 50.341 -0.319 RESID 4 (A): CB 19.897 19.897 21.735 -1.838 RESID 4 (A): H 8.239 8.239 7.966 0.273 RESID 5 (L): N 124.019 124.019 121.224 2.795 RESID 5 (L): HA 3.372 3.372 4.530 -1.158 RESID 5 (L): CA 55.008 55.008 56.560 -1.552 RESID 5 (L): CB 41.242 41.242 42.090 -0.848 RESID 5 (L): H 8.560 8.560 8.679 -0.119 RESID 6 (V): N 123.356 123.356 120.699 2.657 RESID 6 (V): HA 4.097 4.097 4.346 -0.249 RESID 6 (V): CA 62.340 62.340 62.290 0.050 RESID 6 (V): CB 32.948 32.948 34.033 -1.085 RESID 6 (V): H 9.119 9.119 8.513 0.606 RESID 7 (S): N 112.134 112.134 112.719 -0.585 RESID 7 (S): HA 4.445 4.445 4.683 -0.238 RESID 7 (S): CA 56.349 56.349 57.734 -1.385 RESID 7 (S): CB 64.361 64.361 65.527 -1.166 RESID 7 (S): H 7.680 7.680 7.523 0.157 RESID 8 (I): N 118.674 118.674 116.167 2.507 RESID 8 (I): HA 4.673 4.673 4.997 -0.324 RESID 8 (I): CA 59.146 59.146 59.737 -0.591 RESID 8 (I): CB 41.674 41.674 42.418 -0.744 RESID 8 (I): H 8.354 8.354 8.097 0.257 RESID 9 (S): N 121.318 121.318 120.213 1.105 RESID 9 (S): HA 4.863 4.863 4.873 -0.010 RESID 9 (S): CA 55.381 55.381 57.532 -2.151 RESID 9 (S): CB 64.243 64.243 63.820 0.423 RESID 9 (S): H 9.028 9.028 8.670 0.358 RESID 10 (V): N 127.509 127.509 121.381 6.128 RESID 10 (V): HA 5.050 5.050 4.931 0.119 RESID 10 (V): CA 60.912 60.912 59.892 1.020 RESID 10 (V): CB 33.387 33.387 33.504 -0.117 RESID 10 (V): H 8.911 8.911 8.267 0.644 RESID 11 (S): N 121.861 121.861 122.014 -0.153 RESID 11 (S): CB 64.373 64.373 63.900 0.473 RESID 11 (S): H 9.205 9.205 8.609 0.596 RESID 12 (P): HA 4.704 4.704 4.627 0.077 RESID 12 (P): CA 60.899 60.899 62.753 -1.854 RESID 12 (P): CB 34.089 34.089 32.445 1.644 RESID 13 (T): N 116.138 116.138 118.197 -2.059 RESID 13 (T): HA 4.770 4.770 4.474 0.296 RESID 13 (T): CA 60.153 60.153 61.884 -1.731 RESID 13 (T): CB 69.426 69.426 70.723 -1.297 RESID 13 (T): H 8.679 8.679 8.525 0.154 RESID 14 (N): N 124.457 124.457 124.910 -0.453 RESID 14 (N): HA 4.695 4.695 5.005 -0.310 RESID 14 (N): CA 53.128 53.128 52.007 1.121 RESID 14 (N): CB 36.593 36.593 38.765 -2.172 RESID 14 (N): H 8.710 8.710 8.705 0.005 RESID 15 (S): N 113.673 113.673 116.498 -2.825 RESID 15 (S): HA 4.648 4.648 4.614 0.034 RESID 15 (S): CA 55.644 55.644 56.705 -1.061 RESID 15 (S): CB 63.953 63.953 65.144 -1.191 RESID 15 (S): H 9.127 9.127 7.456 1.671 RESID 16 (T): N 113.579 113.579 114.121 -0.542 RESID 16 (T): HA 4.976 4.976 5.142 -0.166 RESID 16 (T): CA 58.445 58.445 60.757 -2.312 RESID 16 (T): CB 70.534 70.534 70.856 -0.322 RESID 16 (T): H 7.962 7.962 8.195 -0.233 RESID 17 (V): N 121.479 121.479 121.647 -0.168 RESID 17 (V): HA 4.320 4.320 4.527 -0.207 RESID 17 (V): CA 59.937 59.937 60.030 -0.093 RESID 17 (V): CB 35.404 35.404 35.608 -0.203 RESID 17 (V): H 7.969 7.969 8.755 -0.786 RESID 18 (A): N 126.014 126.014 127.117 -1.103 RESID 18 (A): HA 4.175 4.175 4.354 -0.179 RESID 18 (A): CA 50.963 50.963 51.928 -0.965 RESID 18 (A): CB 18.922 18.922 19.681 -0.759 RESID 18 (A): H 7.756 7.756 8.347 -0.591 RESID 19 (K): N 119.741 119.741 123.653 -3.912 RESID 19 (K): HA 3.487 3.487 3.936 -0.449 RESID 19 (K): CA 57.772 57.772 57.459 0.313 RESID 19 (K): CB 31.602 31.602 32.709 -1.107 RESID 19 (K): H 7.893 7.893 8.031 -0.138 RESID 20 (G): N 116.709 116.709 113.741 2.968 RESID 20 (G): CA 43.763 43.763 45.103 -1.340 RESID 20 (G): H 8.615 8.615 8.763 -0.148 RESID 21 (L): N 123.004 123.004 122.231 0.773 RESID 21 (L): HA 4.588 4.588 4.595 -0.007 RESID 21 (L): CA 53.365 53.365 54.366 -1.001 RESID 21 (L): CB 40.962 40.962 46.050 -5.088 RESID 21 (L): H 8.013 8.013 7.603 0.410 RESID 22 (Q): N 117.504 117.504 115.565 1.939 RESID 22 (Q): HA 5.128 5.128 5.005 0.123 RESID 22 (Q): CA 53.669 53.669 54.075 -0.406 RESID 22 (Q): CB 30.914 30.914 31.998 -1.084 RESID 22 (Q): H 8.223 8.223 8.154 0.069 RESID 23 (E): N 118.125 118.125 121.036 -2.911 RESID 23 (E): HA 4.563 4.563 4.502 0.061 RESID 23 (E): CA 52.867 52.867 54.971 -2.104 RESID 23 (E): CB 32.874 32.874 32.486 0.388 RESID 23 (E): H 8.188 8.188 8.314 -0.126 RESID 24 (N): N 125.841 125.841 123.971 1.870 RESID 24 (N): HA 4.778 4.778 4.905 -0.127 RESID 24 (N): CA 52.511 52.511 53.497 -0.986 RESID 24 (N): CB 39.746 39.746 39.158 0.588 RESID 24 (N): H 9.391 9.391 8.493 0.898 RESID 25 (F): N 122.823 122.823 121.539 1.284 RESID 25 (F): HA 4.651 4.651 4.777 -0.126 RESID 25 (F): CA 57.123 57.123 56.693 0.430 RESID 25 (F): CB 39.059 39.059 42.213 -3.154 RESID 25 (F): H 8.062 8.062 8.610 -0.548 RESID 26 (K): N 119.114 119.114 118.810 0.304 RESID 26 (K): HA 5.244 5.244 4.726 0.518 RESID 26 (K): CA 52.976 52.976 55.578 -2.602 RESID 26 (K): CB 34.661 34.661 35.606 -0.945 RESID 26 (K): H 9.255 9.255 8.566 0.689 RESID 27 (A): N 125.586 125.586 127.742 -2.156 RESID 27 (A): HA 5.262 5.262 4.884 0.378 RESID 27 (A): CA 48.817 48.817 51.200 -2.383 RESID 27 (A): CB 21.160 21.160 21.867 -0.707 RESID 27 (A): H 9.120 9.120 8.879 0.241 RESID 28 (T): N 120.627 120.627 120.748 -0.121 RESID 28 (T): HA 4.837 4.837 4.685 0.152 RESID 28 (T): CA 60.566 60.566 61.176 -0.610 RESID 28 (T): CB 69.478 69.478 70.637 -1.159 RESID 28 (T): H 9.062 9.062 8.253 0.809 RESID 29 (G): N 115.788 115.788 114.417 1.371 RESID 29 (G): CA 44.316 44.316 43.685 0.631 RESID 29 (G): H 9.663 9.663 8.991 0.672 RESID 30 (I): N 123.085 123.085 122.628 0.457 RESID 30 (I): HA 4.778 4.778 4.407 0.371 RESID 30 (I): CA 59.388 59.388 58.612 0.776 RESID 30 (I): CB 36.883 36.883 40.404 -3.521 RESID 30 (I): H 7.914 7.914 8.542 -0.628 RESID 31 (F): N 125.209 125.209 122.132 3.077 RESID 31 (F): HA 5.370 5.370 5.259 0.111 RESID 31 (F): CA 56.487 56.487 55.740 0.747 RESID 31 (F): CB 41.153 41.153 42.493 -1.340 RESID 31 (F): H 8.316 8.316 8.468 -0.152 RESID 32 (T): N 113.843 113.843 117.907 -4.064 RESID 32 (T): HA 4.404 4.404 4.148 0.256 RESID 32 (T): CA 64.157 64.157 66.039 -1.882 RESID 32 (T): CB 68.540 68.540 68.972 -0.433 RESID 32 (T): H 9.335 9.335 8.922 0.413 RESID 33 (D): N 118.800 118.800 119.466 -0.666 RESID 33 (D): HA 4.621 4.621 4.619 0.002 RESID 33 (D): CA 51.963 51.963 53.172 -1.209 RESID 33 (D): CB 38.494 38.494 40.539 -2.045 RESID 33 (D): H 7.689 7.689 8.390 -0.701 RESID 34 (N): N 112.995 112.995 114.050 -1.055 RESID 34 (N): HA 4.348 4.348 4.361 -0.013 RESID 34 (N): CA 54.346 54.346 54.084 0.262 RESID 34 (N): CB 36.490 36.490 37.460 -0.970 RESID 34 (N): H 8.370 8.370 7.985 0.385 RESID 35 (S): N 115.545 115.545 114.577 0.968 RESID 35 (S): HA 4.413 4.413 4.684 -0.271 RESID 35 (S): CA 57.882 57.882 57.586 0.296 RESID 35 (S): CB 63.770 63.770 64.346 -0.576 RESID 35 (S): H 7.990 7.990 8.073 -0.083 RESID 36 (N): N 116.053 116.053 123.898 -7.845 RESID 36 (N): HA 2.890 2.890 4.956 -2.066 RESID 36 (N): CA 50.674 50.674 53.213 -2.539 RESID 36 (N): CB 41.799 41.799 40.103 1.696 RESID 36 (N): H 8.518 8.518 8.623 -0.105 RESID 37 (S): N 113.191 113.191 115.694 -2.503 RESID 37 (S): HA 4.715 4.715 4.704 0.011 RESID 37 (S): CA 56.801 56.801 57.518 -0.717 RESID 37 (S): CB 64.872 64.872 65.806 -0.934 RESID 37 (S): H 8.667 8.667 8.332 0.335 RESID 38 (D): N 123.962 123.962 121.650 2.312 RESID 38 (D): HA 4.987 4.987 4.893 0.094 RESID 38 (D): CA 54.201 54.201 53.556 0.645 RESID 38 (D): CB 39.929 39.929 41.474 -1.545 RESID 38 (D): H 8.848 8.848 8.536 0.312 RESID 39 (I): N 121.216 121.216 124.662 -3.446 RESID 39 (I): HA 4.871 4.871 3.777 1.094 RESID 39 (I): CA 59.707 59.707 62.320 -2.613 RESID 39 (I): CB 37.086 37.086 37.447 -0.361 RESID 39 (I): H 8.815 8.815 8.395 0.420 RESID 40 (T): N 122.867 122.867 115.139 7.728 RESID 40 (T): HA 4.288 4.288 4.145 0.143 RESID 40 (T): CB 68.527 68.527 68.827 -0.300 RESID 40 (T): H 8.679 8.679 8.207 0.472 RESID 41 (D): N 114.081 114.081 119.082 -5.001 RESID 41 (D): HA 3.698 3.698 4.852 -1.154 RESID 41 (D): CA 53.478 53.478 54.349 -0.871 RESID 41 (D): CB 38.718 38.718 40.750 -2.032 RESID 41 (D): H 8.539 8.539 8.434 0.105 RESID 42 (Q): N 117.087 117.087 116.445 0.642 RESID 42 (Q): HA 4.151 4.151 4.018 0.133 RESID 42 (Q): CA 55.536 55.536 56.062 -0.526 RESID 42 (Q): CB 30.216 30.216 27.293 2.923 RESID 42 (Q): H 7.718 7.718 7.591 0.127 RESID 43 (V): N 109.916 109.916 122.738 -12.822 RESID 43 (V): HA 4.089 4.089 4.291 -0.202 RESID 43 (V): CA 58.840 58.840 61.626 -2.785 RESID 43 (V): CB 31.273 31.273 33.043 -1.770 RESID 43 (V): H 6.902 6.902 8.272 -1.370 RESID 44 (T): N 116.272 116.272 124.664 -8.392 RESID 44 (T): HA 4.315 4.315 4.467 -0.152 RESID 44 (T): CA 61.651 61.651 62.520 -0.869 RESID 44 (T): CB 68.890 68.890 69.076 -0.186 RESID 44 (T): H 8.787 8.787 8.503 0.284 RESID 45 (W): N 132.098 132.098 125.313 6.785 RESID 45 (W): HA 5.245 5.245 5.051 0.194 RESID 45 (W): CA 55.387 55.387 54.829 0.558 RESID 45 (W): CB 30.077 30.077 29.909 0.168 RESID 45 (W): H 10.351 10.351 8.243 2.107 RESID 46 (D): N 121.897 121.897 123.208 -1.311 RESID 46 (D): HA 4.857 4.857 4.915 -0.058 RESID 46 (D): CA 52.797 52.797 53.803 -1.006 RESID 46 (D): CB 45.075 45.075 44.366 0.709 RESID 46 (D): H 9.471 9.471 8.460 1.011 RESID 47 (S): N 113.805 113.805 118.187 -4.382 RESID 47 (S): HA 5.043 5.043 5.164 -0.121 RESID 47 (S): CA 53.059 53.059 57.089 -4.030 RESID 47 (S): CB 64.880 64.880 64.935 -0.055 RESID 47 (S): H 8.502 8.502 8.501 0.001 RESID 48 (S): N 119.614 119.614 120.249 -0.635 RESID 48 (S): HA 4.264 4.264 4.223 0.041 RESID 48 (S): CA 59.404 59.404 60.461 -1.057 RESID 48 (S): CB 62.026 62.026 63.596 -1.570 RESID 48 (S): H 8.517 8.517 8.867 -0.350 RESID 49 (N): N 118.260 118.260 116.839 1.421 RESID 49 (N): HA 4.898 4.898 4.603 0.295 RESID 49 (N): CA 52.841 52.841 54.125 -1.284 RESID 49 (N): CB 37.720 37.720 38.813 -1.093 RESID 49 (N): H 7.816 7.816 8.116 -0.300 RESID 50 (T): N 119.288 119.288 116.443 2.845 RESID 50 (T): HA 4.541 4.541 4.356 0.185 RESID 50 (T): CA 62.137 62.137 62.928 -0.791 RESID 50 (T): CB 67.100 67.100 69.496 -2.396 RESID 50 (T): H 9.049 9.049 8.357 0.692 RESID 51 (D): N 118.825 118.825 120.124 -1.299 RESID 51 (D): HA 4.586 4.586 4.771 -0.185 RESID 51 (D): CA 54.690 54.690 54.815 -0.125 RESID 51 (D): CB 39.658 39.658 43.183 -3.525 RESID 51 (D): H 8.251 8.251 8.361 -0.110 RESID 52 (I): N 118.411 118.411 121.239 -2.828 RESID 52 (I): HA 3.925 3.925 4.379 -0.454 RESID 52 (I): CA 61.681 61.681 61.027 0.654 RESID 52 (I): CB 38.896 38.896 39.154 -0.258 RESID 52 (I): H 7.169 7.169 8.271 -1.102 RESID 53 (L): N 120.126 120.126 122.551 -2.425 RESID 53 (L): HA 5.021 5.021 5.089 -0.068 RESID 53 (L): CA 53.281 53.281 53.691 -0.410 RESID 53 (L): CB 46.405 46.405 45.399 1.006 RESID 53 (L): H 7.876 7.876 7.913 -0.037 RESID 54 (S): N 122.252 122.252 117.352 4.900 RESID 54 (S): HA 4.959 4.959 4.853 0.106 RESID 54 (S): CA 54.724 54.724 57.219 -2.495 RESID 54 (S): CB 64.417 64.417 66.222 -1.805 RESID 54 (S): H 8.650 8.650 8.680 -0.030 RESID 55 (I): N 123.973 123.973 123.770 0.203 RESID 55 (I): HA 4.901 4.901 4.452 0.449 RESID 55 (I): CA 58.868 58.868 58.811 0.057 RESID 55 (I): CB 41.418 41.418 38.875 2.543 RESID 55 (I): H 9.081 9.081 8.556 0.525 RESID 56 (S): N 119.540 119.540 121.879 -2.339 RESID 56 (S): HA 4.387 4.387 4.263 0.124 RESID 56 (S): CA 56.626 56.626 56.727 -0.101 RESID 56 (S): CB 63.106 63.106 64.538 -1.432 RESID 56 (S): H 7.905 7.905 8.146 -0.241 RESID 57 (N): N 124.207 124.207 123.181 1.026 RESID 57 (N): HA 5.019 5.019 4.667 0.352 RESID 57 (N): CA 52.469 52.469 52.266 0.203 RESID 57 (N): CB 40.090 40.090 39.872 0.218 RESID 57 (N): H 8.945 8.945 8.114 0.831 RESID 58 (A): N 124.301 124.301 120.859 3.442 RESID 58 (A): HA 4.133 4.133 4.024 0.109 RESID 58 (A): CA 51.287 51.287 52.767 -1.480 RESID 58 (A): CB 18.354 18.354 18.357 -0.003 RESID 58 (A): H 8.150 8.150 7.517 0.633 RESID 59 (S): N 113.299 113.299 114.480 -1.181 RESID 59 (S): HA 4.698 4.698 4.415 0.283 RESID 59 (S): CA 60.003 60.003 59.715 0.288 RESID 59 (S): CB 62.574 62.574 62.991 -0.417 RESID 59 (S): H 8.377 8.377 8.539 -0.162 RESID 60 (D): N 116.275 116.275 121.545 -5.270 RESID 60 (D): HA 4.661 4.661 4.644 0.017 RESID 60 (D): CA 52.769 52.769 56.283 -3.514 RESID 60 (D): CB 39.712 39.712 41.088 -1.376 RESID 60 (D): H 8.311 8.311 8.393 -0.082 RESID 61 (S): N 112.650 112.650 110.857 1.793 RESID 61 (S): HA 4.630 4.630 4.381 0.249 RESID 61 (S): CA 56.180 56.180 58.460 -2.280 RESID 61 (S): CB 61.843 61.843 64.188 -2.345 RESID 61 (S): H 7.588 7.588 8.018 -0.430 RESID 62 (H): N 119.790 119.790 120.786 -0.996 RESID 62 (H): HA 4.047 4.047 4.525 -0.478 RESID 62 (H): CA 56.919 56.919 55.859 1.060 RESID 62 (H): CB 27.524 27.524 29.423 -1.899 RESID 62 (H): H 8.029 8.029 7.999 0.030 RESID 63 (G): N 113.301 113.301 109.537 3.764 RESID 63 (G): CA 43.653 43.653 44.347 -0.695 RESID 63 (G): H 8.733 8.733 8.633 0.100 RESID 64 (L): N 120.664 120.664 118.679 1.985 RESID 64 (L): HA 4.386 4.386 5.099 -0.713 RESID 64 (L): CA 54.893 54.893 54.089 0.804 RESID 64 (L): CB 41.463 41.463 46.003 -4.540 RESID 64 (L): H 7.679 7.679 7.817 -0.138 RESID 65 (A): N 108.346 108.346 121.270 -12.924 RESID 65 (A): HA 5.402 5.402 4.839 0.563 RESID 65 (A): CA 49.267 49.267 50.736 -1.469 RESID 65 (A): CB 21.555 21.555 21.315 0.240 RESID 65 (A): H 9.874 9.874 8.249 1.625 RESID 66 (S): N 115.951 115.951 119.310 -3.359 RESID 66 (S): HA 4.909 4.909 5.456 -0.547 RESID 66 (S): CA 56.645 56.645 56.212 0.433 RESID 66 (S): CB 63.823 63.823 65.156 -1.333 RESID 66 (S): H 8.938 8.938 8.746 0.192 RESID 67 (T): N 113.596 113.596 116.464 -2.868 RESID 67 (T): HA 4.649 4.649 4.791 -0.142 RESID 67 (T): CA 59.216 59.216 60.512 -1.296 RESID 67 (T): CB 69.006 69.006 70.629 -1.623 RESID 67 (T): H 8.258 8.258 8.521 -0.263 RESID 68 (L): N 124.151 124.151 123.114 1.037 RESID 68 (L): HA 4.356 4.356 4.673 -0.317 RESID 68 (L): CA 55.112 55.112 54.159 0.953 RESID 68 (L): CB 42.915 42.915 41.856 1.059 RESID 68 (L): H 8.616 8.616 9.016 -0.400 RESID 69 (N): N 115.821 115.821 118.314 -2.493 RESID 69 (N): HA 4.644 4.644 4.974 -0.330 RESID 69 (N): CA 51.456 51.456 52.295 -0.839 RESID 69 (N): CB 42.306 42.306 40.801 1.505 RESID 69 (N): H 7.965 7.965 7.656 0.309 RESID 70 (Q): N 114.564 114.564 116.091 -1.527 RESID 70 (Q): HA 3.925 3.925 4.648 -0.723 RESID 70 (Q): CA 55.237 55.237 54.926 0.311 RESID 70 (Q): CB 29.006 29.006 28.780 0.226 RESID 70 (Q): H 8.287 8.287 8.567 -0.280 RESID 71 (G): N 108.006 108.006 109.381 -1.375 RESID 71 (G): CA 43.686 43.686 43.669 0.017 RESID 71 (G): H 8.520 8.520 8.065 0.455 RESID 72 (N): N 117.785 117.785 118.400 -0.615 RESID 72 (N): HA 5.473 5.473 5.207 0.266 RESID 72 (N): CA 51.691 51.691 52.501 -0.810 RESID 72 (N): CB 39.896 39.896 40.617 -0.721 RESID 72 (N): H 8.420 8.420 8.380 0.040 RESID 73 (V): N 115.848 115.848 114.681 1.167 RESID 73 (V): HA 4.531 4.531 4.611 -0.080 RESID 73 (V): CA 58.975 58.975 59.850 -0.875 RESID 73 (V): CB 35.179 35.179 35.287 -0.108 RESID 73 (V): H 8.990 8.990 9.173 -0.183 RESID 74 (K): N 123.195 123.195 125.759 -2.564 RESID 74 (K): HA 5.156 5.156 4.833 0.323 RESID 74 (K): CA 53.881 53.881 54.223 -0.342 RESID 74 (K): CB 33.597 33.597 33.622 -0.025 RESID 74 (K): H 8.715 8.715 8.699 0.016 RESID 75 (V): N 129.522 129.522 126.968 2.554 RESID 75 (V): HA 4.542 4.542 4.601 -0.059 RESID 75 (V): CA 60.816 60.816 61.457 -0.641 RESID 75 (V): CB 32.483 32.483 32.303 0.180 RESID 75 (V): H 8.975 8.975 8.196 0.779 RESID 76 (T): N 120.548 120.548 120.427 0.121 RESID 76 (T): HA 5.066 5.066 4.815 0.251 RESID 76 (T): CA 59.783 59.783 60.520 -0.737 RESID 76 (T): CB 70.733 70.733 70.918 -0.185 RESID 76 (T): H 8.650 8.650 9.043 -0.393 RESID 77 (A): N 126.454 126.454 128.121 -1.667 RESID 77 (A): HA 4.380 4.380 5.604 -1.224 RESID 77 (A): CA 48.430 48.430 50.274 -1.844 RESID 77 (A): CB 20.544 20.544 22.748 -2.204 RESID 77 (A): H 8.674 8.674 8.815 -0.141 RESID 78 (S): N 113.568 113.568 117.788 -4.220 RESID 78 (S): HA 5.376 5.376 4.875 0.501 RESID 78 (S): CA 56.077 56.077 57.746 -1.669 RESID 78 (S): CB 65.730 65.730 66.268 -0.538 RESID 78 (S): H 8.117 8.117 8.261 -0.144 RESID 79 (I): N 121.071 121.071 123.090 -2.019 RESID 79 (I): HA 4.141 4.141 4.341 -0.200 RESID 79 (I): CA 61.124 61.124 59.975 1.149 RESID 79 (I): CB 38.809 38.809 41.084 -2.275 RESID 79 (I): H 8.446 8.446 8.129 0.317 RESID 80 (G): N 117.157 117.157 115.821 1.336 RESID 80 (G): CA 46.006 46.006 46.785 -0.779 RESID 80 (G): H 8.899 8.899 8.834 0.065 RESID 81 (G): N 110.716 110.716 110.881 -0.165 RESID 81 (G): CA 44.378 44.378 44.901 -0.523 RESID 81 (G): H 8.742 8.742 8.292 0.450 RESID 82 (I): N 124.112 124.112 121.381 2.731 RESID 82 (I): HA 4.200 4.200 4.330 -0.130 RESID 82 (I): CA 59.033 59.033 59.394 -0.361 RESID 82 (I): CB 36.777 36.777 39.013 -2.236 RESID 82 (I): H 8.188 8.188 7.776 0.412 RESID 83 (Q): N 122.453 122.453 121.201 1.252 RESID 83 (Q): HA 5.395 5.395 4.538 0.857 RESID 83 (Q): CA 53.020 53.020 54.065 -1.045 RESID 83 (Q): CB 32.515 32.515 32.833 -0.318 RESID 83 (Q): H 8.423 8.423 8.197 0.226 RESID 84 (G): N 111.437 111.437 107.834 3.603 RESID 84 (G): CA 43.698 43.698 44.277 -0.579 RESID 84 (G): H 8.931 8.931 9.077 -0.146 RESID 85 (S): N 113.877 113.877 116.439 -2.562 RESID 85 (S): HA 5.841 5.841 5.173 0.667 RESID 85 (S): CA 56.264 56.264 57.040 -0.776 RESID 85 (S): CB 66.946 66.946 65.456 1.490 RESID 85 (S): H 8.710 8.710 8.381 0.329 RESID 86 (T): N 115.389 115.389 115.392 -0.003 RESID 86 (T): HA 4.772 4.772 4.494 0.278 RESID 86 (T): CA 60.313 60.313 61.618 -1.305 RESID 86 (T): CB 69.953 69.953 71.182 -1.229 RESID 86 (T): H 8.854 8.854 8.447 0.407 RESID 87 (D): N 124.623 124.623 122.031 2.592 RESID 87 (D): HA 5.436 5.436 4.929 0.507 RESID 87 (D): CA 53.796 53.796 53.257 0.539 RESID 87 (D): CB 42.010 42.010 42.936 -0.926 RESID 87 (D): H 7.953 7.953 8.396 -0.443 RESID 88 (F): N 123.577 123.577 125.328 -1.751 RESID 88 (F): HA 4.931 4.931 5.506 -0.575 RESID 88 (F): CA 56.968 56.968 56.428 0.540 RESID 88 (F): CB 42.884 42.884 44.155 -1.271 RESID 88 (F): H 9.094 9.094 9.292 -0.198 RESID 89 (K): N 126.965 126.965 125.499 1.466 RESID 89 (K): HA 5.038 5.038 4.875 0.163 RESID 89 (K): CA 53.889 53.889 55.251 -1.362 RESID 89 (K): CB 34.669 34.669 35.762 -1.093 RESID 89 (K): H 7.269 7.269 8.551 -1.282 RESID 90 (V): N 126.148 126.148 127.842 -1.694 RESID 90 (V): HA 5.011 5.011 5.392 -0.381 RESID 90 (V): CA 59.547 59.547 59.352 0.195 RESID 90 (V): CB 30.948 30.948 34.288 -3.340 RESID 90 (V): H 9.086 9.086 8.863 0.223 RESID 91 (T): N 120.506 120.506 121.995 -1.489 RESID 91 (T): HA 4.568 4.568 4.835 -0.267 RESID 91 (T): CA 59.348 59.348 59.871 -0.523 RESID 91 (T): CB 68.970 68.970 72.461 -3.491 RESID 91 (T): H 8.757 8.757 7.954 0.803 N HA C CA CB H RESID 3 (A): 0.298 0.185 ----- -0.671 0.691 0.404 RESID 4 (A): -2.725 -0.038 ----- -0.319 -1.838 0.273 RESID 5 (L): 2.795 -1.158 ----- -1.552 -0.848 -0.119 RESID 6 (V): 2.657 -0.249 ----- 0.050 -1.085 0.606 RESID 7 (S): -0.585 -0.238 ----- -1.385 -1.166 0.157 RESID 8 (I): 2.507 -0.324 ----- -0.591 -0.744 0.257 RESID 9 (S): 1.105 -0.010 ----- -2.151 0.423 0.358 RESID 10 (V): 6.128 0.119 ----- 1.020 -0.117 0.644 RESID 11 (S): -0.153 ----- ----- ----- 0.473 0.596 RESID 12 (P): ----- 0.077 ----- -1.854 1.644 ----- RESID 13 (T): -2.059 0.296 ----- -1.731 -1.297 0.154 RESID 14 (N): -0.453 -0.310 ----- 1.121 -2.172 0.005 RESID 15 (S): -2.825 0.034 ----- -1.061 -1.191 1.671 RESID 16 (T): -0.542 -0.166 ----- -2.312 -0.322 -0.233 RESID 17 (V): -0.168 -0.207 ----- -0.093 -0.203 -0.786 RESID 18 (A): -1.103 -0.179 ----- -0.965 -0.759 -0.591 RESID 19 (K): -3.912 -0.449 ----- 0.313 -1.107 -0.138 RESID 20 (G): 2.968 ----- ----- -1.340 ----- -0.148 RESID 21 (L): 0.773 -0.007 ----- -1.001 -5.088 0.410 RESID 22 (Q): 1.939 0.123 ----- -0.406 -1.084 0.069 RESID 23 (E): -2.911 0.061 ----- -2.104 0.388 -0.126 RESID 24 (N): 1.870 -0.127 ----- -0.986 0.588 0.898 RESID 25 (F): 1.284 -0.126 ----- 0.430 -3.154 -0.548 RESID 26 (K): 0.304 0.518 ----- -2.602 -0.945 0.689 RESID 27 (A): -2.156 0.378 ----- -2.383 -0.707 0.241 RESID 28 (T): -0.121 0.152 ----- -0.610 -1.159 0.809 RESID 29 (G): 1.371 ----- ----- 0.631 ----- 0.672 RESID 30 (I): 0.457 0.371 ----- 0.776 -3.521 -0.628 RESID 31 (F): 3.077 0.111 ----- 0.747 -1.340 -0.152 RESID 32 (T): -4.064 0.256 ----- -1.882 -0.433 0.413 RESID 33 (D): -0.666 0.002 ----- -1.209 -2.045 -0.701 RESID 34 (N): -1.055 -0.013 ----- 0.262 -0.970 0.385 RESID 35 (S): 0.968 -0.271 ----- 0.296 -0.576 -0.083 RESID 36 (N): -7.845 -2.066 ----- -2.539 1.696 -0.105 RESID 37 (S): -2.503 0.011 ----- -0.717 -0.934 0.335 RESID 38 (D): 2.312 0.094 ----- 0.645 -1.545 0.312 RESID 39 (I): -3.446 1.094 ----- -2.613 -0.361 0.420 RESID 40 (T): 7.728 0.143 ----- ----- -0.300 0.472 RESID 41 (D): -5.001 -1.154 ----- -0.871 -2.032 0.105 RESID 42 (Q): 0.642 0.133 ----- -0.526 2.923 0.127 RESID 43 (V): -12.822 -0.202 ----- -2.785 -1.770 -1.370 RESID 44 (T): -8.392 -0.152 ----- -0.869 -0.186 0.284 RESID 45 (W): 6.785 0.194 ----- 0.558 0.168 2.107 RESID 46 (D): -1.311 -0.058 ----- -1.006 0.709 1.011 RESID 47 (S): -4.382 -0.121 ----- -4.030 -0.055 0.001 RESID 48 (S): -0.635 0.041 ----- -1.057 -1.570 -0.350 RESID 49 (N): 1.421 0.295 ----- -1.284 -1.093 -0.300 RESID 50 (T): 2.845 0.185 ----- -0.791 -2.396 0.692 RESID 51 (D): -1.299 -0.185 ----- -0.125 -3.525 -0.110 RESID 52 (I): -2.828 -0.454 ----- 0.654 -0.258 -1.102 RESID 53 (L): -2.425 -0.068 ----- -0.410 1.006 -0.037 RESID 54 (S): 4.900 0.106 ----- -2.495 -1.805 -0.030 RESID 55 (I): 0.203 0.449 ----- 0.057 2.543 0.525 RESID 56 (S): -2.339 0.124 ----- -0.101 -1.432 -0.241 RESID 57 (N): 1.026 0.352 ----- 0.203 0.218 0.831 RESID 58 (A): 3.442 0.109 ----- -1.480 -0.003 0.633 RESID 59 (S): -1.181 0.283 ----- 0.288 -0.417 -0.162 RESID 60 (D): -5.270 0.017 ----- -3.514 -1.376 -0.082 RESID 61 (S): 1.793 0.249 ----- -2.280 -2.345 -0.430 RESID 62 (H): -0.996 -0.478 ----- 1.060 -1.899 0.030 RESID 63 (G): 3.764 ----- ----- -0.695 ----- 0.100 RESID 64 (L): 1.985 -0.713 ----- 0.804 -4.540 -0.138 RESID 65 (A): -12.924 0.563 ----- -1.469 0.240 1.625 RESID 66 (S): -3.359 -0.547 ----- 0.433 -1.333 0.192 RESID 67 (T): -2.868 -0.142 ----- -1.296 -1.623 -0.263 RESID 68 (L): 1.037 -0.317 ----- 0.953 1.059 -0.400 RESID 69 (N): -2.493 -0.330 ----- -0.839 1.505 0.309 RESID 70 (Q): -1.527 -0.723 ----- 0.311 0.226 -0.280 RESID 71 (G): -1.375 ----- ----- 0.017 ----- 0.455 RESID 72 (N): -0.615 0.266 ----- -0.810 -0.721 0.040 RESID 73 (V): 1.167 -0.080 ----- -0.875 -0.108 -0.183 RESID 74 (K): -2.564 0.323 ----- -0.342 -0.025 0.016 RESID 75 (V): 2.554 -0.059 ----- -0.641 0.180 0.779 RESID 76 (T): 0.121 0.251 ----- -0.737 -0.185 -0.393 RESID 77 (A): -1.667 -1.224 ----- -1.844 -2.204 -0.141 RESID 78 (S): -4.220 0.501 ----- -1.669 -0.538 -0.144 RESID 79 (I): -2.019 -0.200 ----- 1.149 -2.275 0.317 RESID 80 (G): 1.336 ----- ----- -0.779 ----- 0.065 RESID 81 (G): -0.165 ----- ----- -0.523 ----- 0.450 RESID 82 (I): 2.731 -0.130 ----- -0.361 -2.236 0.412 RESID 83 (Q): 1.252 0.857 ----- -1.045 -0.318 0.226 RESID 84 (G): 3.603 ----- ----- -0.579 ----- -0.146 RESID 85 (S): -2.562 0.667 ----- -0.776 1.490 0.329 RESID 86 (T): -0.003 0.278 ----- -1.305 -1.229 0.407 RESID 87 (D): 2.592 0.507 ----- 0.539 -0.926 -0.443 RESID 88 (F): -1.751 -0.575 ----- 0.540 -1.271 -0.198 RESID 89 (K): 1.466 0.163 ----- -1.362 -1.093 -1.282 RESID 90 (V): -1.694 -0.381 ----- 0.195 -3.340 0.223 RESID 91 (T): -1.489 -0.267 ----- -0.523 -3.491 0.803 DATA CS_STAT_INFO N RMS: 3.431 ppm Count: 88 Average Difference: 0.503 +/- 3.414 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 94 Average Difference: 0.077 +/- 0.491 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.319 ppm Count: 88 Average Difference: 0.734 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.647 ppm Count: 83 Average Difference: 0.835 +/- 1.429 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 88 Average Difference: -0.134 +/- 0.560 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.559 -0.282 RESID 2 (P): CA 61.221 61.221 62.548 -1.327 RESID 2 (P): CB 31.416 31.416 32.476 -1.060 RESID 3 (A): N 123.804 123.804 123.189 0.615 RESID 3 (A): HA 4.206 4.206 4.151 0.055 RESID 3 (A): CA 51.395 51.395 52.809 -1.414 RESID 3 (A): CB 18.840 18.840 18.406 0.434 RESID 3 (A): H 8.647 8.647 8.228 0.419 RESID 4 (A): N 124.059 124.059 127.194 -3.135 RESID 4 (A): HA 4.709 4.709 4.807 -0.098 RESID 4 (A): CA 50.022 50.022 50.432 -0.410 RESID 4 (A): CB 19.897 19.897 21.299 -1.402 RESID 4 (A): H 8.239 8.239 8.019 0.220 RESID 5 (L): N 124.019 124.019 121.885 2.134 RESID 5 (L): HA 3.372 3.372 3.904 -0.532 RESID 5 (L): CA 55.008 55.008 56.393 -1.385 RESID 5 (L): CB 41.242 41.242 42.450 -1.208 RESID 5 (L): H 8.560 8.560 8.807 -0.247 RESID 6 (V): N 123.356 123.356 120.289 3.067 RESID 6 (V): HA 4.097 4.097 4.173 -0.076 RESID 6 (V): CA 62.340 62.340 62.792 -0.452 RESID 6 (V): CB 32.948 32.948 34.020 -1.072 RESID 6 (V): H 9.119 9.119 7.978 1.141 RESID 7 (S): N 112.134 112.134 113.976 -1.842 RESID 7 (S): HA 4.445 4.445 4.679 -0.234 RESID 7 (S): CA 56.349 56.349 58.200 -1.851 RESID 7 (S): CB 64.361 64.361 66.325 -1.964 RESID 7 (S): H 7.680 7.680 7.440 0.240 RESID 8 (I): N 118.674 118.674 119.993 -1.319 RESID 8 (I): HA 4.673 4.673 4.541 0.132 RESID 8 (I): CA 59.146 59.146 61.227 -2.081 RESID 8 (I): CB 41.674 41.674 42.386 -0.712 RESID 8 (I): H 8.354 8.354 8.358 -0.004 RESID 9 (S): N 121.318 121.318 122.531 -1.213 RESID 9 (S): HA 4.863 4.863 4.790 0.073 RESID 9 (S): CA 55.381 55.381 57.477 -2.096 RESID 9 (S): CB 64.243 64.243 63.398 0.845 RESID 9 (S): H 9.028 9.028 8.384 0.644 RESID 10 (V): N 127.509 127.509 121.030 6.479 RESID 10 (V): HA 5.050 5.050 4.821 0.229 RESID 10 (V): CA 60.912 60.912 60.093 0.820 RESID 10 (V): CB 33.387 33.387 34.206 -0.819 RESID 10 (V): H 8.911 8.911 8.399 0.512 RESID 11 (S): N 121.861 121.861 121.804 0.057 RESID 11 (S): CB 64.373 64.373 63.123 1.250 RESID 11 (S): H 9.205 9.205 8.611 0.594 RESID 12 (P): HA 4.704 4.704 4.517 0.187 RESID 12 (P): CA 60.899 60.899 62.662 -1.763 RESID 12 (P): CB 34.089 34.089 32.177 1.912 RESID 13 (T): N 116.138 116.138 113.477 2.661 RESID 13 (T): HA 4.770 4.770 4.433 0.337 RESID 13 (T): CA 60.153 60.153 60.441 -0.289 RESID 13 (T): CB 69.426 69.426 70.019 -0.593 RESID 13 (T): H 8.679 8.679 8.230 0.449 RESID 14 (N): N 124.457 124.457 124.058 0.399 RESID 14 (N): HA 4.695 4.695 5.064 -0.369 RESID 14 (N): CA 53.128 53.128 52.379 0.749 RESID 14 (N): CB 36.593 36.593 38.627 -2.034 RESID 14 (N): H 8.710 8.710 8.736 -0.026 RESID 15 (S): N 113.673 113.673 116.873 -3.200 RESID 15 (S): HA 4.648 4.648 4.631 0.017 RESID 15 (S): CA 55.644 55.644 56.666 -1.022 RESID 15 (S): CB 63.953 63.953 65.660 -1.707 RESID 15 (S): H 9.127 9.127 7.702 1.425 RESID 16 (T): N 113.579 113.579 114.222 -0.643 RESID 16 (T): HA 4.976 4.976 4.805 0.171 RESID 16 (T): CA 58.445 58.445 60.711 -2.266 RESID 16 (T): CB 70.534 70.534 70.310 0.224 RESID 16 (T): H 7.962 7.962 8.154 -0.192 RESID 17 (V): N 121.479 121.479 118.708 2.771 RESID 17 (V): HA 4.320 4.320 4.501 -0.181 RESID 17 (V): CA 59.937 59.937 59.613 0.324 RESID 17 (V): CB 35.404 35.404 35.115 0.289 RESID 17 (V): H 7.969 7.969 7.976 -0.007 RESID 18 (A): N 126.014 126.014 125.481 0.533 RESID 18 (A): HA 4.175 4.175 4.255 -0.080 RESID 18 (A): CA 50.963 50.963 51.803 -0.840 RESID 18 (A): CB 18.922 18.922 19.576 -0.654 RESID 18 (A): H 7.756 7.756 8.222 -0.466 RESID 19 (K): N 119.741 119.741 122.101 -2.360 RESID 19 (K): HA 3.487 3.487 3.992 -0.505 RESID 19 (K): CA 57.772 57.772 57.155 0.617 RESID 19 (K): CB 31.602 31.602 32.487 -0.885 RESID 19 (K): H 7.893 7.893 8.365 -0.472 RESID 20 (G): N 116.709 116.709 114.005 2.704 RESID 20 (G): CA 43.763 43.763 45.108 -1.345 RESID 20 (G): H 8.615 8.615 8.716 -0.101 RESID 21 (L): N 123.004 123.004 123.651 -0.647 RESID 21 (L): HA 4.588 4.588 4.725 -0.137 RESID 21 (L): CA 53.365 53.365 54.401 -1.036 RESID 21 (L): CB 40.962 40.962 46.427 -5.465 RESID 21 (L): H 8.013 8.013 8.016 -0.003 RESID 22 (Q): N 117.504 117.504 116.663 0.841 RESID 22 (Q): HA 5.128 5.128 5.319 -0.191 RESID 22 (Q): CA 53.669 53.669 54.471 -0.802 RESID 22 (Q): CB 30.914 30.914 32.193 -1.279 RESID 22 (Q): H 8.223 8.223 8.226 -0.003 RESID 23 (E): N 118.125 118.125 120.361 -2.236 RESID 23 (E): HA 4.563 4.563 4.560 0.003 RESID 23 (E): CA 52.867 52.867 55.575 -2.708 RESID 23 (E): CB 32.874 32.874 33.732 -0.858 RESID 23 (E): H 8.188 8.188 8.619 -0.431 RESID 24 (N): N 125.841 125.841 122.128 3.713 RESID 24 (N): HA 4.778 4.778 4.926 -0.148 RESID 24 (N): CA 52.511 52.511 52.715 -0.204 RESID 24 (N): CB 39.746 39.746 39.669 0.076 RESID 24 (N): H 9.391 9.391 8.503 0.888 RESID 25 (F): N 122.823 122.823 124.488 -1.665 RESID 25 (F): HA 4.651 4.651 4.452 0.199 RESID 25 (F): CA 57.123 57.123 57.577 -0.454 RESID 25 (F): CB 39.059 39.059 41.061 -2.002 RESID 25 (F): H 8.062 8.062 7.953 0.109 RESID 26 (K): N 119.114 119.114 121.247 -2.133 RESID 26 (K): HA 5.244 5.244 4.621 0.623 RESID 26 (K): CA 52.976 52.976 55.267 -2.291 RESID 26 (K): CB 34.661 34.661 36.049 -1.388 RESID 26 (K): H 9.255 9.255 8.627 0.628 RESID 27 (A): N 125.586 125.586 127.304 -1.718 RESID 27 (A): HA 5.262 5.262 4.702 0.560 RESID 27 (A): CA 48.817 48.817 51.343 -2.526 RESID 27 (A): CB 21.160 21.160 22.254 -1.094 RESID 27 (A): H 9.120 9.120 8.403 0.717 RESID 28 (T): N 120.627 120.627 119.317 1.310 RESID 28 (T): HA 4.837 4.837 4.677 0.160 RESID 28 (T): CA 60.566 60.566 61.142 -0.576 RESID 28 (T): CB 69.478 69.478 70.419 -0.941 RESID 28 (T): H 9.062 9.062 8.134 0.928 RESID 29 (G): N 115.788 115.788 113.539 2.249 RESID 29 (G): CA 44.316 44.316 44.064 0.252 RESID 29 (G): H 9.663 9.663 9.300 0.363 RESID 30 (I): N 123.085 123.085 126.455 -3.370 RESID 30 (I): HA 4.778 4.778 4.366 0.412 RESID 30 (I): CA 59.388 59.388 59.244 0.144 RESID 30 (I): CB 36.883 36.883 37.920 -1.037 RESID 30 (I): H 7.914 7.914 8.448 -0.534 RESID 31 (F): N 125.209 125.209 125.243 -0.034 RESID 31 (F): HA 5.370 5.370 5.139 0.231 RESID 31 (F): CA 56.487 56.487 56.527 -0.040 RESID 31 (F): CB 41.153 41.153 42.754 -1.601 RESID 31 (F): H 8.316 8.316 8.654 -0.338 RESID 32 (T): N 113.843 113.843 117.774 -3.931 RESID 32 (T): HA 4.404 4.404 4.099 0.305 RESID 32 (T): CA 64.157 64.157 65.950 -1.793 RESID 32 (T): CB 68.540 68.540 68.733 -0.193 RESID 32 (T): H 9.335 9.335 9.033 0.302 RESID 33 (D): N 118.800 118.800 120.521 -1.721 RESID 33 (D): HA 4.621 4.621 4.660 -0.039 RESID 33 (D): CA 51.963 51.963 53.849 -1.885 RESID 33 (D): CB 38.494 38.494 40.727 -2.233 RESID 33 (D): H 7.689 7.689 8.139 -0.450 RESID 34 (N): N 112.995 112.995 114.163 -1.168 RESID 34 (N): HA 4.348 4.348 4.371 -0.023 RESID 34 (N): CA 54.346 54.346 54.551 -0.205 RESID 34 (N): CB 36.490 36.490 37.189 -0.699 RESID 34 (N): H 8.370 8.370 8.115 0.255 RESID 35 (S): N 115.545 115.545 114.901 0.644 RESID 35 (S): HA 4.413 4.413 4.583 -0.170 RESID 35 (S): CA 57.882 57.882 57.361 0.521 RESID 35 (S): CB 63.770 63.770 63.104 0.666 RESID 35 (S): H 7.990 7.990 8.133 -0.143 RESID 36 (N): N 116.053 116.053 121.503 -5.450 RESID 36 (N): HA 2.890 2.890 5.368 -2.478 RESID 36 (N): CA 50.674 50.674 52.450 -1.776 RESID 36 (N): CB 41.799 41.799 39.803 1.996 RESID 36 (N): H 8.518 8.518 8.002 0.516 RESID 37 (S): N 113.191 113.191 115.308 -2.117 RESID 37 (S): HA 4.715 4.715 4.821 -0.106 RESID 37 (S): CA 56.801 56.801 57.288 -0.487 RESID 37 (S): CB 64.872 64.872 66.101 -1.229 RESID 37 (S): H 8.667 8.667 8.576 0.091 RESID 38 (D): N 123.962 123.962 120.288 3.674 RESID 38 (D): HA 4.987 4.987 4.857 0.130 RESID 38 (D): CA 54.201 54.201 53.731 0.470 RESID 38 (D): CB 39.929 39.929 41.787 -1.858 RESID 38 (D): H 8.848 8.848 8.529 0.319 RESID 39 (I): N 121.216 121.216 121.655 -0.439 RESID 39 (I): HA 4.871 4.871 3.790 1.081 RESID 39 (I): CA 59.707 59.707 62.418 -2.711 RESID 39 (I): CB 37.086 37.086 37.575 -0.489 RESID 39 (I): H 8.815 8.815 8.916 -0.101 RESID 40 (T): N 122.867 122.867 115.909 6.958 RESID 40 (T): HA 4.288 4.288 4.222 0.066 RESID 40 (T): CB 68.527 68.527 68.782 -0.255 RESID 40 (T): H 8.679 8.679 8.056 0.623 RESID 41 (D): N 114.081 114.081 119.610 -5.529 RESID 41 (D): HA 3.698 3.698 4.807 -1.109 RESID 41 (D): CA 53.478 53.478 54.085 -0.607 RESID 41 (D): CB 38.718 38.718 40.964 -2.246 RESID 41 (D): H 8.539 8.539 8.382 0.157 RESID 42 (Q): N 117.087 117.087 117.233 -0.146 RESID 42 (Q): HA 4.151 4.151 3.995 0.156 RESID 42 (Q): CA 55.536 55.536 56.066 -0.530 RESID 42 (Q): CB 30.216 30.216 27.211 3.005 RESID 42 (Q): H 7.718 7.718 7.366 0.352 RESID 43 (V): N 109.916 109.916 124.179 -14.263 RESID 43 (V): HA 4.089 4.089 4.218 -0.129 RESID 43 (V): CA 58.840 58.840 62.389 -3.549 RESID 43 (V): CB 31.273 31.273 32.917 -1.644 RESID 43 (V): H 6.902 6.902 8.448 -1.546 RESID 44 (T): N 116.272 116.272 125.545 -9.273 RESID 44 (T): HA 4.315 4.315 4.380 -0.065 RESID 44 (T): CA 61.651 61.651 62.048 -0.397 RESID 44 (T): CB 68.890 68.890 68.616 0.274 RESID 44 (T): H 8.787 8.787 8.701 0.086 RESID 45 (W): N 132.098 132.098 125.554 6.544 RESID 45 (W): HA 5.245 5.245 5.280 -0.035 RESID 45 (W): CA 55.387 55.387 54.513 0.874 RESID 45 (W): CB 30.077 30.077 31.402 -1.325 RESID 45 (W): H 10.351 10.351 7.758 2.593 RESID 46 (D): N 121.897 121.897 120.725 1.172 RESID 46 (D): HA 4.857 4.857 4.882 -0.025 RESID 46 (D): CA 52.797 52.797 53.608 -0.811 RESID 46 (D): CB 45.075 45.075 44.882 0.193 RESID 46 (D): H 9.471 9.471 8.367 1.104 RESID 47 (S): N 113.805 113.805 116.731 -2.926 RESID 47 (S): HA 5.043 5.043 5.167 -0.124 RESID 47 (S): CA 53.059 53.059 56.693 -3.634 RESID 47 (S): CB 64.880 64.880 64.693 0.187 RESID 47 (S): H 8.502 8.502 8.469 0.033 RESID 48 (S): N 119.614 119.614 121.539 -1.925 RESID 48 (S): HA 4.264 4.264 4.292 -0.028 RESID 48 (S): CA 59.404 59.404 59.929 -0.525 RESID 48 (S): CB 62.026 62.026 63.571 -1.545 RESID 48 (S): H 8.517 8.517 8.705 -0.188 RESID 49 (N): N 118.260 118.260 116.228 2.032 RESID 49 (N): HA 4.898 4.898 4.508 0.390 RESID 49 (N): CA 52.841 52.841 53.913 -1.073 RESID 49 (N): CB 37.720 37.720 38.618 -0.898 RESID 49 (N): H 7.816 7.816 7.648 0.168 RESID 50 (T): N 119.288 119.288 118.452 0.836 RESID 50 (T): HA 4.541 4.541 4.382 0.159 RESID 50 (T): CA 62.137 62.137 65.006 -2.869 RESID 50 (T): CB 67.100 67.100 69.773 -2.673 RESID 50 (T): H 9.049 9.049 8.496 0.553 RESID 51 (D): N 118.825 118.825 118.634 0.191 RESID 51 (D): HA 4.586 4.586 4.743 -0.157 RESID 51 (D): CA 54.690 54.690 54.867 -0.177 RESID 51 (D): CB 39.658 39.658 42.670 -3.012 RESID 51 (D): H 8.251 8.251 8.137 0.114 RESID 52 (I): N 118.411 118.411 118.945 -0.534 RESID 52 (I): HA 3.925 3.925 4.257 -0.332 RESID 52 (I): CA 61.681 61.681 61.389 0.292 RESID 52 (I): CB 38.896 38.896 39.226 -0.330 RESID 52 (I): H 7.169 7.169 7.716 -0.547 RESID 53 (L): N 120.126 120.126 125.879 -5.753 RESID 53 (L): HA 5.021 5.021 4.929 0.092 RESID 53 (L): CA 53.281 53.281 53.796 -0.515 RESID 53 (L): CB 46.405 46.405 44.435 1.970 RESID 53 (L): H 7.876 7.876 7.985 -0.109 RESID 54 (S): N 122.252 122.252 116.120 6.132 RESID 54 (S): HA 4.959 4.959 4.882 0.077 RESID 54 (S): CA 54.724 54.724 56.768 -2.044 RESID 54 (S): CB 64.417 64.417 65.603 -1.185 RESID 54 (S): H 8.650 8.650 8.521 0.129 RESID 55 (I): N 123.973 123.973 121.397 2.576 RESID 55 (I): HA 4.901 4.901 4.662 0.239 RESID 55 (I): CA 58.868 58.868 60.187 -1.319 RESID 55 (I): CB 41.418 41.418 40.172 1.246 RESID 55 (I): H 9.081 9.081 8.395 0.686 RESID 56 (S): N 119.540 119.540 123.011 -3.471 RESID 56 (S): HA 4.387 4.387 4.799 -0.412 RESID 56 (S): CA 56.626 56.626 57.834 -1.208 RESID 56 (S): CB 63.106 63.106 64.966 -1.860 RESID 56 (S): H 7.905 7.905 8.792 -0.887 RESID 57 (N): N 124.207 124.207 123.153 1.054 RESID 57 (N): HA 5.019 5.019 5.123 -0.104 RESID 57 (N): CA 52.469 52.469 51.505 0.964 RESID 57 (N): CB 40.090 40.090 38.242 1.848 RESID 57 (N): H 8.945 8.945 8.712 0.233 RESID 58 (A): N 124.301 124.301 123.869 0.432 RESID 58 (A): HA 4.133 4.133 4.240 -0.107 RESID 58 (A): CA 51.287 51.287 52.371 -1.085 RESID 58 (A): CB 18.354 18.354 19.433 -1.079 RESID 58 (A): H 8.150 8.150 8.332 -0.182 RESID 59 (S): N 113.299 113.299 114.800 -1.501 RESID 59 (S): HA 4.698 4.698 4.269 0.429 RESID 59 (S): CA 60.003 60.003 59.847 0.156 RESID 59 (S): CB 62.574 62.574 63.329 -0.755 RESID 59 (S): H 8.377 8.377 8.636 -0.259 RESID 60 (D): N 116.275 116.275 120.477 -4.202 RESID 60 (D): HA 4.661 4.661 4.532 0.129 RESID 60 (D): CA 52.769 52.769 56.560 -3.791 RESID 60 (D): CB 39.712 39.712 41.135 -1.423 RESID 60 (D): H 8.311 8.311 8.658 -0.347 RESID 61 (S): N 112.650 112.650 110.981 1.669 RESID 61 (S): HA 4.630 4.630 4.403 0.227 RESID 61 (S): CA 56.180 56.180 58.059 -1.879 RESID 61 (S): CB 61.843 61.843 63.879 -2.036 RESID 61 (S): H 7.588 7.588 8.220 -0.632 RESID 62 (H): N 119.790 119.790 121.871 -2.081 RESID 62 (H): HA 4.047 4.047 4.771 -0.724 RESID 62 (H): CA 56.919 56.919 56.615 0.304 RESID 62 (H): CB 27.524 27.524 30.702 -3.178 RESID 62 (H): H 8.029 8.029 8.086 -0.057 RESID 63 (G): N 113.301 113.301 109.848 3.453 RESID 63 (G): CA 43.653 43.653 44.834 -1.181 RESID 63 (G): H 8.733 8.733 8.535 0.198 RESID 64 (L): N 120.664 120.664 122.407 -1.743 RESID 64 (L): HA 4.386 4.386 5.015 -0.629 RESID 64 (L): CA 54.893 54.893 53.655 1.238 RESID 64 (L): CB 41.463 41.463 46.299 -4.836 RESID 64 (L): H 7.679 7.679 8.849 -1.170 RESID 65 (A): N 108.346 108.346 123.678 -15.332 RESID 65 (A): HA 5.402 5.402 5.024 0.378 RESID 65 (A): CA 49.267 49.267 50.693 -1.426 RESID 65 (A): CB 21.555 21.555 21.598 -0.043 RESID 65 (A): H 9.874 9.874 8.807 1.067 RESID 66 (S): N 115.951 115.951 119.199 -3.248 RESID 66 (S): HA 4.909 4.909 5.414 -0.505 RESID 66 (S): CA 56.645 56.645 56.723 -0.078 RESID 66 (S): CB 63.823 63.823 64.843 -1.020 RESID 66 (S): H 8.938 8.938 8.761 0.177 RESID 67 (T): N 113.596 113.596 120.187 -6.591 RESID 67 (T): HA 4.649 4.649 4.742 -0.093 RESID 67 (T): CA 59.216 59.216 61.038 -1.822 RESID 67 (T): CB 69.006 69.006 71.281 -2.275 RESID 67 (T): H 8.258 8.258 8.657 -0.399 RESID 68 (L): N 124.151 124.151 123.950 0.201 RESID 68 (L): HA 4.356 4.356 4.947 -0.591 RESID 68 (L): CA 55.112 55.112 54.269 0.843 RESID 68 (L): CB 42.915 42.915 41.256 1.659 RESID 68 (L): H 8.616 8.616 7.871 0.745 RESID 69 (N): N 115.821 115.821 118.960 -3.139 RESID 69 (N): HA 4.644 4.644 5.017 -0.373 RESID 69 (N): CA 51.456 51.456 51.853 -0.397 RESID 69 (N): CB 42.306 42.306 41.028 1.278 RESID 69 (N): H 7.965 7.965 7.792 0.173 RESID 70 (Q): N 114.564 114.564 116.095 -1.531 RESID 70 (Q): HA 3.925 3.925 4.739 -0.814 RESID 70 (Q): CA 55.237 55.237 55.164 0.073 RESID 70 (Q): CB 29.006 29.006 29.208 -0.202 RESID 70 (Q): H 8.287 8.287 8.449 -0.162 RESID 71 (G): N 108.006 108.006 109.011 -1.005 RESID 71 (G): CA 43.686 43.686 44.869 -1.183 RESID 71 (G): H 8.520 8.520 8.074 0.446 RESID 72 (N): N 117.785 117.785 118.870 -1.085 RESID 72 (N): HA 5.473 5.473 5.120 0.353 RESID 72 (N): CA 51.691 51.691 52.550 -0.859 RESID 72 (N): CB 39.896 39.896 41.062 -1.166 RESID 72 (N): H 8.420 8.420 8.433 -0.013 RESID 73 (V): N 115.848 115.848 120.807 -4.959 RESID 73 (V): HA 4.531 4.531 4.409 0.122 RESID 73 (V): CA 58.975 58.975 59.590 -0.615 RESID 73 (V): CB 35.179 35.179 35.336 -0.157 RESID 73 (V): H 8.990 8.990 9.138 -0.148 RESID 74 (K): N 123.195 123.195 124.911 -1.716 RESID 74 (K): HA 5.156 5.156 4.679 0.477 RESID 74 (K): CA 53.881 53.881 54.663 -0.782 RESID 74 (K): CB 33.597 33.597 33.820 -0.223 RESID 74 (K): H 8.715 8.715 8.586 0.129 RESID 75 (V): N 129.522 129.522 127.673 1.849 RESID 75 (V): HA 4.542 4.542 4.792 -0.250 RESID 75 (V): CA 60.816 60.816 61.070 -0.254 RESID 75 (V): CB 32.483 32.483 33.468 -0.985 RESID 75 (V): H 8.975 8.975 8.463 0.513 RESID 76 (T): N 120.548 120.548 118.614 1.934 RESID 76 (T): HA 5.066 5.066 4.863 0.203 RESID 76 (T): CA 59.783 59.783 59.714 0.069 RESID 76 (T): CB 70.733 70.733 71.353 -0.620 RESID 76 (T): H 8.650 8.650 8.251 0.399 RESID 77 (A): N 126.454 126.454 123.529 2.925 RESID 77 (A): HA 4.380 4.380 4.980 -0.600 RESID 77 (A): CA 48.430 48.430 51.156 -2.726 RESID 77 (A): CB 20.544 20.544 21.919 -1.375 RESID 77 (A): H 8.674 8.674 8.503 0.171 RESID 78 (S): N 113.568 113.568 116.892 -3.324 RESID 78 (S): HA 5.376 5.376 4.843 0.533 RESID 78 (S): CA 56.077 56.077 57.540 -1.463 RESID 78 (S): CB 65.730 65.730 66.181 -0.451 RESID 78 (S): H 8.117 8.117 8.467 -0.350 RESID 79 (I): N 121.071 121.071 124.016 -2.945 RESID 79 (I): HA 4.141 4.141 4.430 -0.289 RESID 79 (I): CA 61.124 61.124 60.590 0.534 RESID 79 (I): CB 38.809 38.809 40.910 -2.102 RESID 79 (I): H 8.446 8.446 7.700 0.746 RESID 80 (G): N 117.157 117.157 116.036 1.121 RESID 80 (G): CA 46.006 46.006 46.657 -0.651 RESID 80 (G): H 8.899 8.899 8.770 0.129 RESID 81 (G): N 110.716 110.716 111.339 -0.623 RESID 81 (G): CA 44.378 44.378 45.163 -0.785 RESID 81 (G): H 8.742 8.742 7.928 0.814 RESID 82 (I): N 124.112 124.112 122.178 1.934 RESID 82 (I): HA 4.200 4.200 4.057 0.143 RESID 82 (I): CA 59.033 59.033 60.802 -1.769 RESID 82 (I): CB 36.777 36.777 37.975 -1.198 RESID 82 (I): H 8.188 8.188 7.994 0.194 RESID 83 (Q): N 122.453 122.453 121.056 1.397 RESID 83 (Q): HA 5.395 5.395 4.703 0.692 RESID 83 (Q): CA 53.020 53.020 54.441 -1.421 RESID 83 (Q): CB 32.515 32.515 32.962 -0.447 RESID 83 (Q): H 8.423 8.423 8.219 0.204 RESID 84 (G): N 111.437 111.437 107.423 4.014 RESID 84 (G): CA 43.698 43.698 45.488 -1.790 RESID 84 (G): H 8.931 8.931 8.259 0.672 RESID 85 (S): N 113.877 113.877 115.118 -1.241 RESID 85 (S): HA 5.841 5.841 4.924 0.917 RESID 85 (S): CA 56.264 56.264 57.001 -0.737 RESID 85 (S): CB 66.946 66.946 65.951 0.995 RESID 85 (S): H 8.710 8.710 8.328 0.382 RESID 86 (T): N 115.389 115.389 116.745 -1.356 RESID 86 (T): HA 4.772 4.772 4.711 0.061 RESID 86 (T): CA 60.313 60.313 61.162 -0.849 RESID 86 (T): CB 69.953 69.953 71.980 -2.027 RESID 86 (T): H 8.854 8.854 9.033 -0.179 RESID 87 (D): N 124.623 124.623 122.246 2.377 RESID 87 (D): HA 5.436 5.436 4.932 0.504 RESID 87 (D): CA 53.796 53.796 53.659 0.137 RESID 87 (D): CB 42.010 42.010 42.818 -0.808 RESID 87 (D): H 7.953 7.953 8.654 -0.701 RESID 88 (F): N 123.577 123.577 124.522 -0.945 RESID 88 (F): HA 4.931 4.931 5.138 -0.207 RESID 88 (F): CA 56.968 56.968 56.450 0.518 RESID 88 (F): CB 42.884 42.884 42.781 0.103 RESID 88 (F): H 9.094 9.094 8.594 0.500 RESID 89 (K): N 126.965 126.965 126.754 0.211 RESID 89 (K): HA 5.038 5.038 4.939 0.099 RESID 89 (K): CA 53.889 53.889 55.339 -1.450 RESID 89 (K): CB 34.669 34.669 35.134 -0.465 RESID 89 (K): H 7.269 7.269 8.171 -0.902 RESID 90 (V): N 126.148 126.148 128.734 -2.586 RESID 90 (V): HA 5.011 5.011 5.206 -0.195 RESID 90 (V): CA 59.547 59.547 59.626 -0.079 RESID 90 (V): CB 30.948 30.948 35.138 -4.190 RESID 90 (V): H 9.086 9.086 8.579 0.507 RESID 91 (T): N 120.506 120.506 121.881 -1.375 RESID 91 (T): HA 4.568 4.568 4.683 -0.115 RESID 91 (T): CA 59.348 59.348 60.184 -0.836 RESID 91 (T): CB 68.970 68.970 71.871 -2.901 RESID 91 (T): H 8.757 8.757 7.985 0.772 N HA C CA CB H RESID 3 (A): 0.615 0.055 ----- -1.414 0.434 0.419 RESID 4 (A): -3.135 -0.098 ----- -0.410 -1.402 0.220 RESID 5 (L): 2.134 -0.532 ----- -1.385 -1.208 -0.247 RESID 6 (V): 3.067 -0.076 ----- -0.452 -1.072 1.141 RESID 7 (S): -1.842 -0.234 ----- -1.851 -1.964 0.240 RESID 8 (I): -1.319 0.132 ----- -2.081 -0.712 -0.004 RESID 9 (S): -1.213 0.073 ----- -2.096 0.845 0.644 RESID 10 (V): 6.479 0.229 ----- 0.820 -0.819 0.512 RESID 11 (S): 0.057 ----- ----- ----- 1.250 0.594 RESID 12 (P): ----- 0.187 ----- -1.763 1.912 ----- RESID 13 (T): 2.661 0.337 ----- -0.289 -0.593 0.449 RESID 14 (N): 0.399 -0.369 ----- 0.749 -2.034 -0.026 RESID 15 (S): -3.200 0.017 ----- -1.022 -1.707 1.425 RESID 16 (T): -0.643 0.171 ----- -2.266 0.224 -0.192 RESID 17 (V): 2.771 -0.181 ----- 0.324 0.289 -0.007 RESID 18 (A): 0.533 -0.080 ----- -0.840 -0.654 -0.466 RESID 19 (K): -2.360 -0.505 ----- 0.617 -0.885 -0.472 RESID 20 (G): 2.704 ----- ----- -1.345 ----- -0.101 RESID 21 (L): -0.647 -0.137 ----- -1.036 -5.465 -0.003 RESID 22 (Q): 0.841 -0.191 ----- -0.802 -1.279 -0.003 RESID 23 (E): -2.236 0.003 ----- -2.708 -0.858 -0.431 RESID 24 (N): 3.713 -0.148 ----- -0.204 0.076 0.888 RESID 25 (F): -1.665 0.199 ----- -0.454 -2.002 0.109 RESID 26 (K): -2.133 0.623 ----- -2.291 -1.388 0.628 RESID 27 (A): -1.718 0.560 ----- -2.526 -1.094 0.717 RESID 28 (T): 1.310 0.160 ----- -0.576 -0.941 0.928 RESID 29 (G): 2.249 ----- ----- 0.252 ----- 0.363 RESID 30 (I): -3.370 0.412 ----- 0.144 -1.037 -0.534 RESID 31 (F): -0.034 0.231 ----- -0.040 -1.601 -0.338 RESID 32 (T): -3.931 0.305 ----- -1.793 -0.193 0.302 RESID 33 (D): -1.721 -0.039 ----- -1.885 -2.233 -0.450 RESID 34 (N): -1.168 -0.023 ----- -0.205 -0.699 0.255 RESID 35 (S): 0.644 -0.170 ----- 0.521 0.666 -0.143 RESID 36 (N): -5.450 -2.478 ----- -1.776 1.996 0.516 RESID 37 (S): -2.117 -0.106 ----- -0.487 -1.229 0.091 RESID 38 (D): 3.674 0.130 ----- 0.470 -1.858 0.319 RESID 39 (I): -0.439 1.081 ----- -2.711 -0.489 -0.101 RESID 40 (T): 6.958 0.066 ----- ----- -0.255 0.623 RESID 41 (D): -5.529 -1.109 ----- -0.607 -2.246 0.157 RESID 42 (Q): -0.146 0.156 ----- -0.530 3.005 0.352 RESID 43 (V): -14.263 -0.129 ----- -3.549 -1.644 -1.546 RESID 44 (T): -9.273 -0.065 ----- -0.397 0.274 0.086 RESID 45 (W): 6.544 -0.035 ----- 0.874 -1.325 2.593 RESID 46 (D): 1.172 -0.025 ----- -0.811 0.193 1.104 RESID 47 (S): -2.926 -0.124 ----- -3.634 0.187 0.033 RESID 48 (S): -1.925 -0.028 ----- -0.525 -1.545 -0.188 RESID 49 (N): 2.032 0.390 ----- -1.073 -0.898 0.168 RESID 50 (T): 0.836 0.159 ----- -2.869 -2.673 0.553 RESID 51 (D): 0.191 -0.157 ----- -0.177 -3.012 0.114 RESID 52 (I): -0.534 -0.332 ----- 0.292 -0.330 -0.547 RESID 53 (L): -5.753 0.092 ----- -0.515 1.970 -0.109 RESID 54 (S): 6.132 0.077 ----- -2.044 -1.185 0.129 RESID 55 (I): 2.576 0.239 ----- -1.319 1.246 0.686 RESID 56 (S): -3.471 -0.412 ----- -1.208 -1.860 -0.887 RESID 57 (N): 1.054 -0.104 ----- 0.964 1.848 0.233 RESID 58 (A): 0.432 -0.107 ----- -1.085 -1.079 -0.182 RESID 59 (S): -1.501 0.429 ----- 0.156 -0.755 -0.259 RESID 60 (D): -4.202 0.129 ----- -3.791 -1.423 -0.347 RESID 61 (S): 1.669 0.227 ----- -1.879 -2.036 -0.632 RESID 62 (H): -2.081 -0.724 ----- 0.304 -3.178 -0.057 RESID 63 (G): 3.453 ----- ----- -1.181 ----- 0.198 RESID 64 (L): -1.743 -0.629 ----- 1.238 -4.836 -1.170 RESID 65 (A): -15.332 0.378 ----- -1.426 -0.043 1.067 RESID 66 (S): -3.248 -0.505 ----- -0.078 -1.020 0.177 RESID 67 (T): -6.591 -0.093 ----- -1.822 -2.275 -0.399 RESID 68 (L): 0.201 -0.591 ----- 0.843 1.659 0.745 RESID 69 (N): -3.139 -0.373 ----- -0.397 1.278 0.173 RESID 70 (Q): -1.531 -0.814 ----- 0.073 -0.202 -0.162 RESID 71 (G): -1.005 ----- ----- -1.183 ----- 0.446 RESID 72 (N): -1.085 0.353 ----- -0.859 -1.166 -0.013 RESID 73 (V): -4.959 0.122 ----- -0.615 -0.157 -0.148 RESID 74 (K): -1.716 0.477 ----- -0.782 -0.223 0.129 RESID 75 (V): 1.849 -0.250 ----- -0.254 -0.985 0.513 RESID 76 (T): 1.934 0.203 ----- 0.069 -0.620 0.399 RESID 77 (A): 2.925 -0.600 ----- -2.726 -1.375 0.171 RESID 78 (S): -3.324 0.533 ----- -1.463 -0.451 -0.350 RESID 79 (I): -2.945 -0.289 ----- 0.534 -2.102 0.746 RESID 80 (G): 1.121 ----- ----- -0.651 ----- 0.129 RESID 81 (G): -0.623 ----- ----- -0.785 ----- 0.814 RESID 82 (I): 1.934 0.143 ----- -1.769 -1.198 0.194 RESID 83 (Q): 1.397 0.692 ----- -1.421 -0.447 0.204 RESID 84 (G): 4.014 ----- ----- -1.790 ----- 0.672 RESID 85 (S): -1.241 0.917 ----- -0.737 0.995 0.382 RESID 86 (T): -1.356 0.061 ----- -0.849 -2.027 -0.179 RESID 87 (D): 2.377 0.504 ----- 0.137 -0.808 -0.701 RESID 88 (F): -0.945 -0.207 ----- 0.518 0.103 0.500 RESID 89 (K): 0.211 0.099 ----- -1.450 -0.465 -0.902 RESID 90 (V): -2.586 -0.195 ----- -0.079 -4.190 0.507 RESID 91 (T): -1.375 -0.115 ----- -0.836 -2.901 0.772 DATA CS_STAT_INFO N RMS: 3.691 ppm Count: 88 Average Difference: 0.703 +/- 3.645 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 94 Average Difference: 0.042 +/- 0.494 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.401 ppm Count: 88 Average Difference: 0.878 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 1.670 ppm Count: 83 Average Difference: 0.831 +/- 1.458 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 88 Average Difference: -0.162 +/- 0.579 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.583 -0.306 RESID 2 (P): CA 61.221 61.221 62.604 -1.383 RESID 2 (P): CB 31.416 31.416 32.240 -0.824 RESID 3 (A): N 123.804 123.804 124.026 -0.222 RESID 3 (A): HA 4.206 4.206 3.986 0.220 RESID 3 (A): CA 51.395 51.395 52.182 -0.787 RESID 3 (A): CB 18.840 18.840 18.767 0.073 RESID 3 (A): H 8.647 8.647 7.946 0.701 RESID 4 (A): N 124.059 124.059 121.818 2.241 RESID 4 (A): HA 4.709 4.709 4.671 0.038 RESID 4 (A): CA 50.022 50.022 51.108 -1.086 RESID 4 (A): CB 19.897 19.897 20.908 -1.011 RESID 4 (A): H 8.239 8.239 8.218 0.021 RESID 5 (L): N 124.019 124.019 124.181 -0.162 RESID 5 (L): HA 3.372 3.372 4.352 -0.980 RESID 5 (L): CA 55.008 55.008 56.844 -1.837 RESID 5 (L): CB 41.242 41.242 41.998 -0.756 RESID 5 (L): H 8.560 8.560 8.858 -0.298 RESID 6 (V): N 123.356 123.356 119.535 3.821 RESID 6 (V): HA 4.097 4.097 4.345 -0.248 RESID 6 (V): CA 62.340 62.340 62.131 0.209 RESID 6 (V): CB 32.948 32.948 34.045 -1.097 RESID 6 (V): H 9.119 9.119 8.420 0.699 RESID 7 (S): N 112.134 112.134 113.661 -1.527 RESID 7 (S): HA 4.445 4.445 4.785 -0.340 RESID 7 (S): CA 56.349 56.349 57.331 -0.982 RESID 7 (S): CB 64.361 64.361 66.234 -1.873 RESID 7 (S): H 7.680 7.680 7.689 -0.009 RESID 8 (I): N 118.674 118.674 116.166 2.508 RESID 8 (I): HA 4.673 4.673 4.928 -0.255 RESID 8 (I): CA 59.146 59.146 59.807 -0.661 RESID 8 (I): CB 41.674 41.674 42.320 -0.646 RESID 8 (I): H 8.354 8.354 8.178 0.176 RESID 9 (S): N 121.318 121.318 121.603 -0.285 RESID 9 (S): HA 4.863 4.863 4.852 0.011 RESID 9 (S): CA 55.381 55.381 57.520 -2.139 RESID 9 (S): CB 64.243 64.243 63.469 0.774 RESID 9 (S): H 9.028 9.028 8.595 0.433 RESID 10 (V): N 127.509 127.509 121.144 6.365 RESID 10 (V): HA 5.050 5.050 4.873 0.177 RESID 10 (V): CA 60.912 60.912 59.525 1.387 RESID 10 (V): CB 33.387 33.387 34.080 -0.693 RESID 10 (V): H 8.911 8.911 8.371 0.540 RESID 11 (S): N 121.861 121.861 122.157 -0.296 RESID 11 (S): CB 64.373 64.373 63.135 1.238 RESID 11 (S): H 9.205 9.205 8.362 0.843 RESID 12 (P): HA 4.704 4.704 4.675 0.029 RESID 12 (P): CA 60.899 60.899 62.882 -1.983 RESID 12 (P): CB 34.089 34.089 32.155 1.934 RESID 13 (T): N 116.138 116.138 116.747 -0.609 RESID 13 (T): HA 4.770 4.770 4.468 0.301 RESID 13 (T): CA 60.153 60.153 61.107 -0.954 RESID 13 (T): CB 69.426 69.426 70.521 -1.095 RESID 13 (T): H 8.679 8.679 8.341 0.338 RESID 14 (N): N 124.457 124.457 125.558 -1.101 RESID 14 (N): HA 4.695 4.695 5.091 -0.396 RESID 14 (N): CA 53.128 53.128 53.020 0.108 RESID 14 (N): CB 36.593 36.593 39.588 -2.995 RESID 14 (N): H 8.710 8.710 8.684 0.026 RESID 15 (S): N 113.673 113.673 119.120 -5.447 RESID 15 (S): HA 4.648 4.648 4.609 0.039 RESID 15 (S): CA 55.644 55.644 57.407 -1.763 RESID 15 (S): CB 63.953 63.953 64.823 -0.870 RESID 15 (S): H 9.127 9.127 8.033 1.094 RESID 16 (T): N 113.579 113.579 112.565 1.014 RESID 16 (T): HA 4.976 4.976 4.744 0.233 RESID 16 (T): CA 58.445 58.445 60.646 -2.201 RESID 16 (T): CB 70.534 70.534 70.422 0.112 RESID 16 (T): H 7.962 7.962 8.125 -0.163 RESID 17 (V): N 121.479 121.479 118.919 2.560 RESID 17 (V): HA 4.320 4.320 4.422 -0.102 RESID 17 (V): CA 59.937 59.937 59.222 0.715 RESID 17 (V): CB 35.404 35.404 35.265 0.139 RESID 17 (V): H 7.969 7.969 8.144 -0.175 RESID 18 (A): N 126.014 126.014 125.378 0.636 RESID 18 (A): HA 4.175 4.175 4.348 -0.173 RESID 18 (A): CA 50.963 50.963 51.519 -0.556 RESID 18 (A): CB 18.922 18.922 19.586 -0.664 RESID 18 (A): H 7.756 7.756 8.210 -0.454 RESID 19 (K): N 119.741 119.741 122.937 -3.196 RESID 19 (K): HA 3.487 3.487 3.936 -0.449 RESID 19 (K): CA 57.772 57.772 57.364 0.409 RESID 19 (K): CB 31.602 31.602 32.534 -0.932 RESID 19 (K): H 7.893 7.893 8.284 -0.391 RESID 20 (G): N 116.709 116.709 114.785 1.924 RESID 20 (G): CA 43.763 43.763 44.948 -1.185 RESID 20 (G): H 8.615 8.615 8.453 0.162 RESID 21 (L): N 123.004 123.004 123.564 -0.560 RESID 21 (L): HA 4.588 4.588 4.610 -0.022 RESID 21 (L): CA 53.365 53.365 54.750 -1.385 RESID 21 (L): CB 40.962 40.962 45.232 -4.270 RESID 21 (L): H 8.013 8.013 7.871 0.142 RESID 22 (Q): N 117.504 117.504 118.466 -0.962 RESID 22 (Q): HA 5.128 5.128 5.420 -0.292 RESID 22 (Q): CA 53.669 53.669 54.176 -0.507 RESID 22 (Q): CB 30.914 30.914 31.383 -0.469 RESID 22 (Q): H 8.223 8.223 8.269 -0.046 RESID 23 (E): N 118.125 118.125 121.847 -3.722 RESID 23 (E): HA 4.563 4.563 4.579 -0.016 RESID 23 (E): CA 52.867 52.867 55.779 -2.912 RESID 23 (E): CB 32.874 32.874 32.958 -0.084 RESID 23 (E): H 8.188 8.188 8.513 -0.325 RESID 24 (N): N 125.841 125.841 124.425 1.416 RESID 24 (N): HA 4.778 4.778 4.866 -0.088 RESID 24 (N): CA 52.511 52.511 53.133 -0.622 RESID 24 (N): CB 39.746 39.746 39.692 0.054 RESID 24 (N): H 9.391 9.391 8.638 0.753 RESID 25 (F): N 122.823 122.823 126.060 -3.237 RESID 25 (F): HA 4.651 4.651 4.745 -0.094 RESID 25 (F): CA 57.123 57.123 56.708 0.415 RESID 25 (F): CB 39.059 39.059 42.913 -3.854 RESID 25 (F): H 8.062 8.062 8.526 -0.464 RESID 26 (K): N 119.114 119.114 123.684 -4.570 RESID 26 (K): HA 5.244 5.244 4.323 0.921 RESID 26 (K): CA 52.976 52.976 55.472 -2.496 RESID 26 (K): CB 34.661 34.661 34.950 -0.289 RESID 26 (K): H 9.255 9.255 7.980 1.275 RESID 27 (A): N 125.586 125.586 128.612 -3.026 RESID 27 (A): HA 5.262 5.262 4.754 0.508 RESID 27 (A): CA 48.817 48.817 50.775 -1.958 RESID 27 (A): CB 21.160 21.160 21.886 -0.726 RESID 27 (A): H 9.120 9.120 8.726 0.394 RESID 28 (T): N 120.627 120.627 119.949 0.678 RESID 28 (T): HA 4.837 4.837 4.656 0.181 RESID 28 (T): CA 60.566 60.566 60.862 -0.296 RESID 28 (T): CB 69.478 69.478 70.663 -1.185 RESID 28 (T): H 9.062 9.062 8.247 0.815 RESID 29 (G): N 115.788 115.788 113.571 2.217 RESID 29 (G): CA 44.316 44.316 43.533 0.783 RESID 29 (G): H 9.663 9.663 8.875 0.788 RESID 30 (I): N 123.085 123.085 122.405 0.680 RESID 30 (I): HA 4.778 4.778 4.414 0.364 RESID 30 (I): CA 59.388 59.388 58.571 0.818 RESID 30 (I): CB 36.883 36.883 40.799 -3.916 RESID 30 (I): H 7.914 7.914 8.474 -0.560 RESID 31 (F): N 125.209 125.209 122.135 3.074 RESID 31 (F): HA 5.370 5.370 5.214 0.156 RESID 31 (F): CA 56.487 56.487 55.854 0.633 RESID 31 (F): CB 41.153 41.153 42.354 -1.201 RESID 31 (F): H 8.316 8.316 8.431 -0.115 RESID 32 (T): N 113.843 113.843 116.399 -2.556 RESID 32 (T): HA 4.404 4.404 4.185 0.219 RESID 32 (T): CA 64.157 64.157 64.531 -0.374 RESID 32 (T): CB 68.540 68.540 68.804 -0.264 RESID 32 (T): H 9.335 9.335 8.924 0.411 RESID 33 (D): N 118.800 118.800 120.186 -1.386 RESID 33 (D): HA 4.621 4.621 4.685 -0.064 RESID 33 (D): CA 51.963 51.963 53.764 -1.801 RESID 33 (D): CB 38.494 38.494 40.469 -1.975 RESID 33 (D): H 7.689 7.689 8.376 -0.687 RESID 34 (N): N 112.995 112.995 113.046 -0.051 RESID 34 (N): HA 4.348 4.348 4.349 -0.001 RESID 34 (N): CA 54.346 54.346 54.633 -0.287 RESID 34 (N): CB 36.490 36.490 36.453 0.037 RESID 34 (N): H 8.370 8.370 8.049 0.321 RESID 35 (S): N 115.545 115.545 115.031 0.514 RESID 35 (S): HA 4.413 4.413 4.690 -0.277 RESID 35 (S): CA 57.882 57.882 56.980 0.902 RESID 35 (S): CB 63.770 63.770 63.972 -0.202 RESID 35 (S): H 7.990 7.990 8.027 -0.037 RESID 36 (N): N 116.053 116.053 125.253 -9.200 RESID 36 (N): HA 2.890 2.890 5.091 -2.201 RESID 36 (N): CA 50.674 50.674 53.430 -2.756 RESID 36 (N): CB 41.799 41.799 39.715 2.084 RESID 36 (N): H 8.518 8.518 8.732 -0.214 RESID 37 (S): N 113.191 113.191 116.051 -2.860 RESID 37 (S): HA 4.715 4.715 4.771 -0.056 RESID 37 (S): CA 56.801 56.801 57.194 -0.393 RESID 37 (S): CB 64.872 64.872 66.216 -1.344 RESID 37 (S): H 8.667 8.667 8.223 0.444 RESID 38 (D): N 123.962 123.962 121.624 2.338 RESID 38 (D): HA 4.987 4.987 4.725 0.262 RESID 38 (D): CA 54.201 54.201 53.450 0.751 RESID 38 (D): CB 39.929 39.929 41.605 -1.676 RESID 38 (D): H 8.848 8.848 8.501 0.347 RESID 39 (I): N 121.216 121.216 124.373 -3.157 RESID 39 (I): HA 4.871 4.871 3.771 1.100 RESID 39 (I): CA 59.707 59.707 62.231 -2.524 RESID 39 (I): CB 37.086 37.086 37.510 -0.424 RESID 39 (I): H 8.815 8.815 8.345 0.470 RESID 40 (T): N 122.867 122.867 115.836 7.031 RESID 40 (T): HA 4.288 4.288 4.179 0.109 RESID 40 (T): CB 68.527 68.527 69.020 -0.493 RESID 40 (T): H 8.679 8.679 8.223 0.456 RESID 41 (D): N 114.081 114.081 119.434 -5.353 RESID 41 (D): HA 3.698 3.698 4.840 -1.142 RESID 41 (D): CA 53.478 53.478 53.874 -0.396 RESID 41 (D): CB 38.718 38.718 40.644 -1.926 RESID 41 (D): H 8.539 8.539 8.373 0.166 RESID 42 (Q): N 117.087 117.087 116.170 0.917 RESID 42 (Q): HA 4.151 4.151 3.884 0.267 RESID 42 (Q): CA 55.536 55.536 55.913 -0.377 RESID 42 (Q): CB 30.216 30.216 26.941 3.276 RESID 42 (Q): H 7.718 7.718 7.282 0.436 RESID 43 (V): N 109.916 109.916 120.663 -10.747 RESID 43 (V): HA 4.089 4.089 3.962 0.127 RESID 43 (V): CA 58.840 58.840 62.289 -3.449 RESID 43 (V): CB 31.273 31.273 32.365 -1.092 RESID 43 (V): H 6.902 6.902 7.714 -0.812 RESID 44 (T): N 116.272 116.272 125.396 -9.124 RESID 44 (T): HA 4.315 4.315 4.088 0.227 RESID 44 (T): CA 61.651 61.651 60.059 1.592 RESID 44 (T): CB 68.890 68.890 69.553 -0.663 RESID 44 (T): H 8.787 8.787 7.789 0.998 RESID 45 (W): N 132.098 132.098 126.991 5.107 RESID 45 (W): HA 5.245 5.245 5.276 -0.031 RESID 45 (W): CA 55.387 55.387 54.245 1.142 RESID 45 (W): CB 30.077 30.077 31.021 -0.944 RESID 45 (W): H 10.351 10.351 7.694 2.657 RESID 46 (D): N 121.897 121.897 124.021 -2.124 RESID 46 (D): HA 4.857 4.857 5.059 -0.202 RESID 46 (D): CA 52.797 52.797 53.587 -0.790 RESID 46 (D): CB 45.075 45.075 45.556 -0.481 RESID 46 (D): H 9.471 9.471 8.998 0.473 RESID 47 (S): N 113.805 113.805 117.223 -3.418 RESID 47 (S): HA 5.043 5.043 5.043 -0.000 RESID 47 (S): CA 53.059 53.059 57.083 -4.024 RESID 47 (S): CB 64.880 64.880 65.108 -0.228 RESID 47 (S): H 8.502 8.502 8.545 -0.043 RESID 48 (S): N 119.614 119.614 118.745 0.869 RESID 48 (S): HA 4.264 4.264 4.178 0.086 RESID 48 (S): CA 59.404 59.404 59.875 -0.471 RESID 48 (S): CB 62.026 62.026 63.385 -1.359 RESID 48 (S): H 8.517 8.517 8.472 0.045 RESID 49 (N): N 118.260 118.260 116.095 2.165 RESID 49 (N): HA 4.898 4.898 4.639 0.259 RESID 49 (N): CA 52.841 52.841 53.955 -1.114 RESID 49 (N): CB 37.720 37.720 39.080 -1.359 RESID 49 (N): H 7.816 7.816 8.055 -0.239 RESID 50 (T): N 119.288 119.288 117.421 1.867 RESID 50 (T): HA 4.541 4.541 4.525 0.016 RESID 50 (T): CA 62.137 62.137 63.824 -1.687 RESID 50 (T): CB 67.100 67.100 69.383 -2.283 RESID 50 (T): H 9.049 9.049 8.248 0.801 RESID 51 (D): N 118.825 118.825 119.680 -0.855 RESID 51 (D): HA 4.586 4.586 4.793 -0.207 RESID 51 (D): CA 54.690 54.690 54.602 0.088 RESID 51 (D): CB 39.658 39.658 42.578 -2.920 RESID 51 (D): H 8.251 8.251 8.422 -0.171 RESID 52 (I): N 118.411 118.411 122.034 -3.623 RESID 52 (I): HA 3.925 3.925 4.424 -0.499 RESID 52 (I): CA 61.681 61.681 60.423 1.258 RESID 52 (I): CB 38.896 38.896 39.137 -0.241 RESID 52 (I): H 7.169 7.169 8.281 -1.112 RESID 53 (L): N 120.126 120.126 123.631 -3.505 RESID 53 (L): HA 5.021 5.021 5.118 -0.097 RESID 53 (L): CA 53.281 53.281 54.341 -1.060 RESID 53 (L): CB 46.405 46.405 44.983 1.422 RESID 53 (L): H 7.876 7.876 8.148 -0.272 RESID 54 (S): N 122.252 122.252 116.551 5.701 RESID 54 (S): HA 4.959 4.959 4.896 0.063 RESID 54 (S): CA 54.724 54.724 57.013 -2.289 RESID 54 (S): CB 64.417 64.417 66.903 -2.486 RESID 54 (S): H 8.650 8.650 8.673 -0.023 RESID 55 (I): N 123.973 123.973 124.238 -0.265 RESID 55 (I): HA 4.901 4.901 4.381 0.520 RESID 55 (I): CA 58.868 58.868 60.227 -1.359 RESID 55 (I): CB 41.418 41.418 40.938 0.480 RESID 55 (I): H 9.081 9.081 8.563 0.518 RESID 56 (S): N 119.540 119.540 123.933 -4.393 RESID 56 (S): HA 4.387 4.387 4.917 -0.530 RESID 56 (S): CA 56.626 56.626 57.440 -0.814 RESID 56 (S): CB 63.106 63.106 65.469 -2.363 RESID 56 (S): H 7.905 7.905 8.770 -0.865 RESID 57 (N): N 124.207 124.207 121.049 3.158 RESID 57 (N): HA 5.019 5.019 5.165 -0.146 RESID 57 (N): CA 52.469 52.469 52.449 0.020 RESID 57 (N): CB 40.090 40.090 40.199 -0.109 RESID 57 (N): H 8.945 8.945 8.890 0.055 RESID 58 (A): N 124.301 124.301 121.633 2.668 RESID 58 (A): HA 4.133 4.133 4.106 0.027 RESID 58 (A): CA 51.287 51.287 52.769 -1.482 RESID 58 (A): CB 18.354 18.354 18.659 -0.305 RESID 58 (A): H 8.150 8.150 7.693 0.457 RESID 59 (S): N 113.299 113.299 114.784 -1.485 RESID 59 (S): HA 4.698 4.698 4.270 0.428 RESID 59 (S): CA 60.003 60.003 59.305 0.698 RESID 59 (S): CB 62.574 62.574 63.534 -0.960 RESID 59 (S): H 8.377 8.377 8.587 -0.210 RESID 60 (D): N 116.275 116.275 122.033 -5.758 RESID 60 (D): HA 4.661 4.661 4.580 0.081 RESID 60 (D): CA 52.769 52.769 56.143 -3.374 RESID 60 (D): CB 39.712 39.712 41.340 -1.628 RESID 60 (D): H 8.311 8.311 8.241 0.070 RESID 61 (S): N 112.650 112.650 109.646 3.004 RESID 61 (S): HA 4.630 4.630 4.429 0.201 RESID 61 (S): CA 56.180 56.180 58.760 -2.580 RESID 61 (S): CB 61.843 61.843 63.688 -1.845 RESID 61 (S): H 7.588 7.588 8.337 -0.749 RESID 62 (H): N 119.790 119.790 123.743 -3.953 RESID 62 (H): HA 4.047 4.047 4.469 -0.422 RESID 62 (H): CA 56.919 56.919 57.110 -0.191 RESID 62 (H): CB 27.524 27.524 30.388 -2.864 RESID 62 (H): H 8.029 8.029 8.103 -0.074 RESID 63 (G): N 113.301 113.301 111.137 2.164 RESID 63 (G): CA 43.653 43.653 44.703 -1.050 RESID 63 (G): H 8.733 8.733 8.701 0.032 RESID 64 (L): N 120.664 120.664 125.277 -4.613 RESID 64 (L): HA 4.386 4.386 5.160 -0.774 RESID 64 (L): CA 54.893 54.893 51.549 3.344 RESID 64 (L): CB 41.463 41.463 44.451 -2.988 RESID 64 (L): H 7.679 7.679 8.268 -0.589 RESID 65 (A): N 108.346 108.346 122.715 -14.369 RESID 65 (A): HA 5.402 5.402 4.652 0.750 RESID 65 (A): CA 49.267 49.267 50.534 -1.267 RESID 65 (A): CB 21.555 21.555 21.699 -0.144 RESID 65 (A): H 9.874 9.874 8.491 1.383 RESID 66 (S): N 115.951 115.951 118.124 -2.173 RESID 66 (S): HA 4.909 4.909 5.594 -0.685 RESID 66 (S): CA 56.645 56.645 56.765 -0.120 RESID 66 (S): CB 63.823 63.823 65.229 -1.406 RESID 66 (S): H 8.938 8.938 8.720 0.218 RESID 67 (T): N 113.596 113.596 119.482 -5.886 RESID 67 (T): HA 4.649 4.649 4.822 -0.173 RESID 67 (T): CA 59.216 59.216 60.530 -1.314 RESID 67 (T): CB 69.006 69.006 71.123 -2.117 RESID 67 (T): H 8.258 8.258 8.129 0.129 RESID 68 (L): N 124.151 124.151 123.528 0.623 RESID 68 (L): HA 4.356 4.356 4.904 -0.548 RESID 68 (L): CA 55.112 55.112 54.229 0.883 RESID 68 (L): CB 42.915 42.915 41.344 1.571 RESID 68 (L): H 8.616 8.616 8.443 0.173 RESID 69 (N): N 115.821 115.821 117.322 -1.501 RESID 69 (N): HA 4.644 4.644 4.980 -0.336 RESID 69 (N): CA 51.456 51.456 51.739 -0.283 RESID 69 (N): CB 42.306 42.306 41.217 1.089 RESID 69 (N): H 7.965 7.965 7.527 0.438 RESID 70 (Q): N 114.564 114.564 118.012 -3.448 RESID 70 (Q): HA 3.925 3.925 4.603 -0.678 RESID 70 (Q): CA 55.237 55.237 55.113 0.124 RESID 70 (Q): CB 29.006 29.006 28.609 0.397 RESID 70 (Q): H 8.287 8.287 8.666 -0.379 RESID 71 (G): N 108.006 108.006 109.023 -1.017 RESID 71 (G): CA 43.686 43.686 44.685 -0.999 RESID 71 (G): H 8.520 8.520 7.832 0.688 RESID 72 (N): N 117.785 117.785 117.817 -0.032 RESID 72 (N): HA 5.473 5.473 5.196 0.277 RESID 72 (N): CA 51.691 51.691 52.336 -0.645 RESID 72 (N): CB 39.896 39.896 41.464 -1.568 RESID 72 (N): H 8.420 8.420 8.513 -0.093 RESID 73 (V): N 115.848 115.848 121.082 -5.234 RESID 73 (V): HA 4.531 4.531 4.413 0.118 RESID 73 (V): CA 58.975 58.975 59.482 -0.507 RESID 73 (V): CB 35.179 35.179 36.273 -1.094 RESID 73 (V): H 8.990 8.990 9.123 -0.133 RESID 74 (K): N 123.195 123.195 126.348 -3.153 RESID 74 (K): HA 5.156 5.156 4.535 0.621 RESID 74 (K): CA 53.881 53.881 54.436 -0.555 RESID 74 (K): CB 33.597 33.597 32.873 0.724 RESID 74 (K): H 8.715 8.715 8.520 0.195 RESID 75 (V): N 129.522 129.522 128.977 0.545 RESID 75 (V): HA 4.542 4.542 4.302 0.240 RESID 75 (V): CA 60.816 60.816 62.212 -1.395 RESID 75 (V): CB 32.483 32.483 31.414 1.069 RESID 75 (V): H 8.975 8.975 8.190 0.785 RESID 76 (T): N 120.548 120.548 123.309 -2.761 RESID 76 (T): HA 5.066 5.066 4.705 0.361 RESID 76 (T): CA 59.783 59.783 60.971 -1.188 RESID 76 (T): CB 70.733 70.733 71.565 -0.832 RESID 76 (T): H 8.650 8.650 8.842 -0.192 RESID 77 (A): N 126.454 126.454 127.164 -0.710 RESID 77 (A): HA 4.380 4.380 5.507 -1.127 RESID 77 (A): CA 48.430 48.430 50.581 -2.151 RESID 77 (A): CB 20.544 20.544 23.111 -2.567 RESID 77 (A): H 8.674 8.674 8.297 0.377 RESID 78 (S): N 113.568 113.568 115.250 -1.682 RESID 78 (S): HA 5.376 5.376 4.939 0.437 RESID 78 (S): CA 56.077 56.077 57.923 -1.846 RESID 78 (S): CB 65.730 65.730 66.285 -0.555 RESID 78 (S): H 8.117 8.117 8.186 -0.069 RESID 79 (I): N 121.071 121.071 123.769 -2.698 RESID 79 (I): HA 4.141 4.141 4.377 -0.236 RESID 79 (I): CA 61.124 61.124 59.957 1.167 RESID 79 (I): CB 38.809 38.809 40.900 -2.091 RESID 79 (I): H 8.446 8.446 7.896 0.550 RESID 80 (G): N 117.157 117.157 114.280 2.877 RESID 80 (G): CA 46.006 46.006 46.743 -0.737 RESID 80 (G): H 8.899 8.899 8.690 0.209 RESID 81 (G): N 110.716 110.716 110.483 0.233 RESID 81 (G): CA 44.378 44.378 45.012 -0.634 RESID 81 (G): H 8.742 8.742 8.296 0.446 RESID 82 (I): N 124.112 124.112 121.680 2.432 RESID 82 (I): HA 4.200 4.200 4.308 -0.108 RESID 82 (I): CA 59.033 59.033 59.729 -0.696 RESID 82 (I): CB 36.777 36.777 38.652 -1.875 RESID 82 (I): H 8.188 8.188 7.800 0.388 RESID 83 (Q): N 122.453 122.453 121.249 1.204 RESID 83 (Q): HA 5.395 5.395 4.937 0.458 RESID 83 (Q): CA 53.020 53.020 54.391 -1.371 RESID 83 (Q): CB 32.515 32.515 32.831 -0.316 RESID 83 (Q): H 8.423 8.423 8.167 0.256 RESID 84 (G): N 111.437 111.437 107.557 3.880 RESID 84 (G): CA 43.698 43.698 44.164 -0.466 RESID 84 (G): H 8.931 8.931 8.246 0.685 RESID 85 (S): N 113.877 113.877 113.992 -0.115 RESID 85 (S): HA 5.841 5.841 5.108 0.733 RESID 85 (S): CA 56.264 56.264 57.131 -0.867 RESID 85 (S): CB 66.946 66.946 66.613 0.333 RESID 85 (S): H 8.710 8.710 8.306 0.404 RESID 86 (T): N 115.389 115.389 113.984 1.405 RESID 86 (T): HA 4.772 4.772 4.790 -0.018 RESID 86 (T): CA 60.313 60.313 61.548 -1.235 RESID 86 (T): CB 69.953 69.953 71.420 -1.467 RESID 86 (T): H 8.854 8.854 8.730 0.124 RESID 87 (D): N 124.623 124.623 121.610 3.013 RESID 87 (D): HA 5.436 5.436 4.918 0.518 RESID 87 (D): CA 53.796 53.796 53.403 0.393 RESID 87 (D): CB 42.010 42.010 43.056 -1.046 RESID 87 (D): H 7.953 7.953 8.478 -0.525 RESID 88 (F): N 123.577 123.577 123.648 -0.071 RESID 88 (F): HA 4.931 4.931 5.197 -0.266 RESID 88 (F): CA 56.968 56.968 56.254 0.714 RESID 88 (F): CB 42.884 42.884 43.052 -0.168 RESID 88 (F): H 9.094 9.094 8.819 0.275 RESID 89 (K): N 126.965 126.965 125.343 1.622 RESID 89 (K): HA 5.038 5.038 4.708 0.330 RESID 89 (K): CA 53.889 53.889 54.843 -0.954 RESID 89 (K): CB 34.669 34.669 34.556 0.113 RESID 89 (K): H 7.269 7.269 8.204 -0.935 RESID 90 (V): N 126.148 126.148 128.472 -2.324 RESID 90 (V): HA 5.011 5.011 5.208 -0.197 RESID 90 (V): CA 59.547 59.547 60.651 -1.104 RESID 90 (V): CB 30.948 30.948 33.761 -2.813 RESID 90 (V): H 9.086 9.086 8.942 0.144 RESID 91 (T): N 120.506 120.506 120.314 0.192 RESID 91 (T): HA 4.568 4.568 4.690 -0.122 RESID 91 (T): CA 59.348 59.348 59.822 -0.474 RESID 91 (T): CB 68.970 68.970 71.782 -2.812 RESID 91 (T): H 8.757 8.757 8.222 0.535 N HA C CA CB H RESID 3 (A): -0.222 0.220 ----- -0.787 0.073 0.701 RESID 4 (A): 2.241 0.038 ----- -1.086 -1.011 0.021 RESID 5 (L): -0.162 -0.980 ----- -1.837 -0.756 -0.298 RESID 6 (V): 3.821 -0.248 ----- 0.209 -1.097 0.699 RESID 7 (S): -1.527 -0.340 ----- -0.982 -1.873 -0.009 RESID 8 (I): 2.508 -0.255 ----- -0.661 -0.646 0.176 RESID 9 (S): -0.285 0.011 ----- -2.139 0.774 0.433 RESID 10 (V): 6.365 0.177 ----- 1.387 -0.693 0.540 RESID 11 (S): -0.296 ----- ----- ----- 1.238 0.843 RESID 12 (P): ----- 0.029 ----- -1.983 1.934 ----- RESID 13 (T): -0.609 0.301 ----- -0.954 -1.095 0.338 RESID 14 (N): -1.101 -0.396 ----- 0.108 -2.995 0.026 RESID 15 (S): -5.447 0.039 ----- -1.763 -0.870 1.094 RESID 16 (T): 1.014 0.233 ----- -2.201 0.112 -0.163 RESID 17 (V): 2.560 -0.102 ----- 0.715 0.139 -0.175 RESID 18 (A): 0.636 -0.173 ----- -0.556 -0.664 -0.454 RESID 19 (K): -3.196 -0.449 ----- 0.409 -0.932 -0.391 RESID 20 (G): 1.924 ----- ----- -1.185 ----- 0.162 RESID 21 (L): -0.560 -0.022 ----- -1.385 -4.270 0.142 RESID 22 (Q): -0.962 -0.292 ----- -0.507 -0.469 -0.046 RESID 23 (E): -3.722 -0.016 ----- -2.912 -0.084 -0.325 RESID 24 (N): 1.416 -0.088 ----- -0.622 0.054 0.753 RESID 25 (F): -3.237 -0.094 ----- 0.415 -3.854 -0.464 RESID 26 (K): -4.570 0.921 ----- -2.496 -0.289 1.275 RESID 27 (A): -3.026 0.508 ----- -1.958 -0.726 0.394 RESID 28 (T): 0.678 0.181 ----- -0.296 -1.185 0.815 RESID 29 (G): 2.217 ----- ----- 0.783 ----- 0.788 RESID 30 (I): 0.680 0.364 ----- 0.818 -3.916 -0.560 RESID 31 (F): 3.074 0.156 ----- 0.633 -1.201 -0.115 RESID 32 (T): -2.556 0.219 ----- -0.374 -0.264 0.411 RESID 33 (D): -1.386 -0.064 ----- -1.801 -1.975 -0.687 RESID 34 (N): -0.051 -0.001 ----- -0.287 0.037 0.321 RESID 35 (S): 0.514 -0.277 ----- 0.902 -0.202 -0.037 RESID 36 (N): -9.200 -2.201 ----- -2.756 2.084 -0.214 RESID 37 (S): -2.860 -0.056 ----- -0.393 -1.344 0.444 RESID 38 (D): 2.338 0.262 ----- 0.751 -1.676 0.347 RESID 39 (I): -3.157 1.100 ----- -2.524 -0.424 0.470 RESID 40 (T): 7.031 0.109 ----- ----- -0.493 0.456 RESID 41 (D): -5.353 -1.142 ----- -0.396 -1.926 0.166 RESID 42 (Q): 0.917 0.267 ----- -0.377 3.276 0.436 RESID 43 (V): -10.747 0.127 ----- -3.449 -1.092 -0.812 RESID 44 (T): -9.124 0.227 ----- 1.592 -0.663 0.998 RESID 45 (W): 5.107 -0.031 ----- 1.142 -0.944 2.657 RESID 46 (D): -2.124 -0.202 ----- -0.790 -0.481 0.473 RESID 47 (S): -3.418 -0.000 ----- -4.024 -0.228 -0.043 RESID 48 (S): 0.869 0.086 ----- -0.471 -1.359 0.045 RESID 49 (N): 2.165 0.259 ----- -1.114 -1.359 -0.239 RESID 50 (T): 1.867 0.016 ----- -1.687 -2.283 0.801 RESID 51 (D): -0.855 -0.207 ----- 0.088 -2.920 -0.171 RESID 52 (I): -3.623 -0.499 ----- 1.258 -0.241 -1.112 RESID 53 (L): -3.505 -0.097 ----- -1.060 1.422 -0.272 RESID 54 (S): 5.701 0.063 ----- -2.289 -2.486 -0.023 RESID 55 (I): -0.265 0.520 ----- -1.359 0.480 0.518 RESID 56 (S): -4.393 -0.530 ----- -0.814 -2.363 -0.865 RESID 57 (N): 3.158 -0.146 ----- 0.020 -0.109 0.055 RESID 58 (A): 2.668 0.027 ----- -1.482 -0.305 0.457 RESID 59 (S): -1.485 0.428 ----- 0.698 -0.960 -0.210 RESID 60 (D): -5.758 0.081 ----- -3.374 -1.628 0.070 RESID 61 (S): 3.004 0.201 ----- -2.580 -1.845 -0.749 RESID 62 (H): -3.953 -0.422 ----- -0.191 -2.864 -0.074 RESID 63 (G): 2.164 ----- ----- -1.050 ----- 0.032 RESID 64 (L): -4.613 -0.774 ----- 3.344 -2.988 -0.589 RESID 65 (A): -14.369 0.750 ----- -1.267 -0.144 1.383 RESID 66 (S): -2.173 -0.685 ----- -0.120 -1.406 0.218 RESID 67 (T): -5.886 -0.173 ----- -1.314 -2.117 0.129 RESID 68 (L): 0.623 -0.548 ----- 0.883 1.571 0.173 RESID 69 (N): -1.501 -0.336 ----- -0.283 1.089 0.438 RESID 70 (Q): -3.448 -0.678 ----- 0.124 0.397 -0.379 RESID 71 (G): -1.017 ----- ----- -0.999 ----- 0.688 RESID 72 (N): -0.032 0.277 ----- -0.645 -1.568 -0.093 RESID 73 (V): -5.234 0.118 ----- -0.507 -1.094 -0.133 RESID 74 (K): -3.153 0.621 ----- -0.555 0.724 0.195 RESID 75 (V): 0.545 0.240 ----- -1.395 1.069 0.785 RESID 76 (T): -2.761 0.361 ----- -1.188 -0.832 -0.192 RESID 77 (A): -0.710 -1.127 ----- -2.151 -2.567 0.377 RESID 78 (S): -1.682 0.437 ----- -1.846 -0.555 -0.069 RESID 79 (I): -2.698 -0.236 ----- 1.167 -2.091 0.550 RESID 80 (G): 2.877 ----- ----- -0.737 ----- 0.209 RESID 81 (G): 0.233 ----- ----- -0.634 ----- 0.446 RESID 82 (I): 2.432 -0.108 ----- -0.696 -1.875 0.388 RESID 83 (Q): 1.204 0.458 ----- -1.371 -0.316 0.256 RESID 84 (G): 3.880 ----- ----- -0.466 ----- 0.685 RESID 85 (S): -0.115 0.733 ----- -0.867 0.333 0.404 RESID 86 (T): 1.405 -0.018 ----- -1.235 -1.467 0.124 RESID 87 (D): 3.013 0.518 ----- 0.393 -1.046 -0.525 RESID 88 (F): -0.071 -0.266 ----- 0.714 -0.168 0.275 RESID 89 (K): 1.622 0.330 ----- -0.954 0.113 -0.935 RESID 90 (V): -2.324 -0.197 ----- -1.104 -2.813 0.144 RESID 91 (T): 0.192 -0.122 ----- -0.474 -2.812 0.535 DATA CS_STAT_INFO N RMS: 3.676 ppm Count: 88 Average Difference: 0.794 +/- 3.610 ppm DATA CS_STAT_INFO HA RMS: 0.506 ppm Count: 94 Average Difference: 0.067 +/- 0.504 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.433 ppm Count: 88 Average Difference: 0.734 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.609 ppm Count: 83 Average Difference: 0.853 +/- 1.372 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 88 Average Difference: -0.174 +/- 0.559 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 5.169 -0.892 RESID 2 (P): CA 61.221 61.221 62.889 -1.668 RESID 2 (P): CB 31.416 31.416 33.146 -1.730 RESID 3 (A): N 123.804 123.804 123.715 0.089 RESID 3 (A): HA 4.206 4.206 4.455 -0.249 RESID 3 (A): CA 51.395 51.395 51.581 -0.186 RESID 3 (A): CB 18.840 18.840 21.224 -2.384 RESID 3 (A): H 8.647 8.647 8.198 0.449 RESID 4 (A): N 124.059 124.059 125.163 -1.104 RESID 4 (A): HA 4.709 4.709 4.804 -0.095 RESID 4 (A): CA 50.022 50.022 51.490 -1.468 RESID 4 (A): CB 19.897 19.897 20.107 -0.210 RESID 4 (A): H 8.239 8.239 8.553 -0.314 RESID 5 (L): N 124.019 124.019 123.553 0.466 RESID 5 (L): HA 3.372 3.372 3.863 -0.491 RESID 5 (L): CA 55.008 55.008 56.581 -1.573 RESID 5 (L): CB 41.242 41.242 41.862 -0.620 RESID 5 (L): H 8.560 8.560 8.857 -0.297 RESID 6 (V): N 123.356 123.356 117.871 5.485 RESID 6 (V): HA 4.097 4.097 4.225 -0.128 RESID 6 (V): CA 62.340 62.340 62.675 -0.335 RESID 6 (V): CB 32.948 32.948 33.496 -0.548 RESID 6 (V): H 9.119 9.119 8.495 0.624 RESID 7 (S): N 112.134 112.134 113.110 -0.976 RESID 7 (S): HA 4.445 4.445 4.750 -0.305 RESID 7 (S): CA 56.349 56.349 57.537 -1.188 RESID 7 (S): CB 64.361 64.361 66.378 -2.017 RESID 7 (S): H 7.680 7.680 7.810 -0.130 RESID 8 (I): N 118.674 118.674 115.583 3.091 RESID 8 (I): HA 4.673 4.673 4.740 -0.067 RESID 8 (I): CA 59.146 59.146 60.125 -0.979 RESID 8 (I): CB 41.674 41.674 42.395 -0.721 RESID 8 (I): H 8.354 8.354 8.163 0.191 RESID 9 (S): N 121.318 121.318 120.067 1.251 RESID 9 (S): HA 4.863 4.863 4.964 -0.101 RESID 9 (S): CA 55.381 55.381 57.590 -2.209 RESID 9 (S): CB 64.243 64.243 63.757 0.486 RESID 9 (S): H 9.028 9.028 8.846 0.182 RESID 10 (V): N 127.509 127.509 120.926 6.583 RESID 10 (V): HA 5.050 5.050 4.744 0.306 RESID 10 (V): CA 60.912 60.912 60.348 0.564 RESID 10 (V): CB 33.387 33.387 34.275 -0.888 RESID 10 (V): H 8.911 8.911 8.612 0.299 RESID 11 (S): N 121.861 121.861 121.656 0.205 RESID 11 (S): CB 64.373 64.373 62.858 1.516 RESID 11 (S): H 9.205 9.205 8.303 0.902 RESID 12 (P): HA 4.704 4.704 4.158 0.546 RESID 12 (P): CA 60.899 60.899 62.561 -1.662 RESID 12 (P): CB 34.089 34.089 32.360 1.729 RESID 13 (T): N 116.138 116.138 115.619 0.519 RESID 13 (T): HA 4.770 4.770 4.524 0.246 RESID 13 (T): CA 60.153 60.153 60.357 -0.204 RESID 13 (T): CB 69.426 69.426 69.589 -0.163 RESID 13 (T): H 8.679 8.679 8.271 0.408 RESID 14 (N): N 124.457 124.457 125.340 -0.883 RESID 14 (N): HA 4.695 4.695 5.594 -0.899 RESID 14 (N): CA 53.128 53.128 52.369 0.759 RESID 14 (N): CB 36.593 36.593 39.669 -3.076 RESID 14 (N): H 8.710 8.710 8.842 -0.132 RESID 15 (S): N 113.673 113.673 117.132 -3.459 RESID 15 (S): HA 4.648 4.648 4.595 0.053 RESID 15 (S): CA 55.644 55.644 57.705 -2.061 RESID 15 (S): CB 63.953 63.953 64.543 -0.590 RESID 15 (S): H 9.127 9.127 8.278 0.849 RESID 16 (T): N 113.579 113.579 114.208 -0.629 RESID 16 (T): HA 4.976 4.976 4.824 0.152 RESID 16 (T): CA 58.445 58.445 60.768 -2.323 RESID 16 (T): CB 70.534 70.534 70.276 0.258 RESID 16 (T): H 7.962 7.962 8.160 -0.198 RESID 17 (V): N 121.479 121.479 122.928 -1.449 RESID 17 (V): HA 4.320 4.320 4.292 0.028 RESID 17 (V): CA 59.937 59.937 59.701 0.236 RESID 17 (V): CB 35.404 35.404 35.322 0.082 RESID 17 (V): H 7.969 7.969 7.984 -0.015 RESID 18 (A): N 126.014 126.014 127.433 -1.419 RESID 18 (A): HA 4.175 4.175 4.435 -0.260 RESID 18 (A): CA 50.963 50.963 52.007 -1.044 RESID 18 (A): CB 18.922 18.922 19.589 -0.667 RESID 18 (A): H 7.756 7.756 8.223 -0.467 RESID 19 (K): N 119.741 119.741 124.482 -4.741 RESID 19 (K): HA 3.487 3.487 3.860 -0.373 RESID 19 (K): CA 57.772 57.772 57.343 0.429 RESID 19 (K): CB 31.602 31.602 32.627 -1.024 RESID 19 (K): H 7.893 7.893 8.250 -0.357 RESID 20 (G): N 116.709 116.709 115.066 1.643 RESID 20 (G): CA 43.763 43.763 45.000 -1.237 RESID 20 (G): H 8.615 8.615 8.619 -0.004 RESID 21 (L): N 123.004 123.004 121.177 1.827 RESID 21 (L): HA 4.588 4.588 4.851 -0.263 RESID 21 (L): CA 53.365 53.365 53.709 -0.344 RESID 21 (L): CB 40.962 40.962 45.698 -4.736 RESID 21 (L): H 8.013 8.013 7.767 0.246 RESID 22 (Q): N 117.504 117.504 117.399 0.105 RESID 22 (Q): HA 5.128 5.128 5.323 -0.195 RESID 22 (Q): CA 53.669 53.669 54.385 -0.716 RESID 22 (Q): CB 30.914 30.914 31.963 -1.049 RESID 22 (Q): H 8.223 8.223 8.295 -0.072 RESID 23 (E): N 118.125 118.125 122.538 -4.413 RESID 23 (E): HA 4.563 4.563 4.596 -0.033 RESID 23 (E): CA 52.867 52.867 55.966 -3.099 RESID 23 (E): CB 32.874 32.874 32.796 0.078 RESID 23 (E): H 8.188 8.188 8.712 -0.524 RESID 24 (N): N 125.841 125.841 125.831 0.010 RESID 24 (N): HA 4.778 4.778 4.875 -0.097 RESID 24 (N): CA 52.511 52.511 53.357 -0.846 RESID 24 (N): CB 39.746 39.746 38.727 1.019 RESID 24 (N): H 9.391 9.391 8.540 0.851 RESID 25 (F): N 122.823 122.823 124.084 -1.261 RESID 25 (F): HA 4.651 4.651 4.440 0.211 RESID 25 (F): CA 57.123 57.123 58.298 -1.175 RESID 25 (F): CB 39.059 39.059 40.995 -1.936 RESID 25 (F): H 8.062 8.062 8.480 -0.418 RESID 26 (K): N 119.114 119.114 123.618 -4.504 RESID 26 (K): HA 5.244 5.244 4.485 0.759 RESID 26 (K): CA 52.976 52.976 54.987 -2.011 RESID 26 (K): CB 34.661 34.661 35.094 -0.433 RESID 26 (K): H 9.255 9.255 7.907 1.348 RESID 27 (A): N 125.586 125.586 128.381 -2.795 RESID 27 (A): HA 5.262 5.262 4.821 0.441 RESID 27 (A): CA 48.817 48.817 51.572 -2.756 RESID 27 (A): CB 21.160 21.160 21.715 -0.555 RESID 27 (A): H 9.120 9.120 8.702 0.418 RESID 28 (T): N 120.627 120.627 121.381 -0.754 RESID 28 (T): HA 4.837 4.837 4.936 -0.099 RESID 28 (T): CA 60.566 60.566 61.531 -0.965 RESID 28 (T): CB 69.478 69.478 71.034 -1.556 RESID 28 (T): H 9.062 9.062 8.481 0.581 RESID 29 (G): N 115.788 115.788 113.862 1.926 RESID 29 (G): CA 44.316 44.316 43.732 0.584 RESID 29 (G): H 9.663 9.663 9.245 0.418 RESID 30 (I): N 123.085 123.085 122.529 0.556 RESID 30 (I): HA 4.778 4.778 4.668 0.110 RESID 30 (I): CA 59.388 59.388 58.860 0.528 RESID 30 (I): CB 36.883 36.883 40.641 -3.758 RESID 30 (I): H 7.914 7.914 8.791 -0.877 RESID 31 (F): N 125.209 125.209 120.632 4.577 RESID 31 (F): HA 5.370 5.370 4.716 0.654 RESID 31 (F): CA 56.487 56.487 56.780 -0.293 RESID 31 (F): CB 41.153 41.153 42.714 -1.561 RESID 31 (F): H 8.316 8.316 8.462 -0.146 RESID 32 (T): N 113.843 113.843 116.672 -2.829 RESID 32 (T): HA 4.404 4.404 4.186 0.218 RESID 32 (T): CA 64.157 64.157 64.530 -0.373 RESID 32 (T): CB 68.540 68.540 68.831 -0.290 RESID 32 (T): H 9.335 9.335 8.682 0.653 RESID 33 (D): N 118.800 118.800 119.873 -1.073 RESID 33 (D): HA 4.621 4.621 4.681 -0.060 RESID 33 (D): CA 51.963 51.963 53.581 -1.618 RESID 33 (D): CB 38.494 38.494 40.610 -2.116 RESID 33 (D): H 7.689 7.689 8.363 -0.674 RESID 34 (N): N 112.995 112.995 113.941 -0.946 RESID 34 (N): HA 4.348 4.348 4.410 -0.062 RESID 34 (N): CA 54.346 54.346 54.682 -0.336 RESID 34 (N): CB 36.490 36.490 36.388 0.102 RESID 34 (N): H 8.370 8.370 7.950 0.420 RESID 35 (S): N 115.545 115.545 114.815 0.730 RESID 35 (S): HA 4.413 4.413 4.590 -0.177 RESID 35 (S): CA 57.882 57.882 56.800 1.082 RESID 35 (S): CB 63.770 63.770 63.903 -0.133 RESID 35 (S): H 7.990 7.990 7.858 0.132 RESID 36 (N): N 116.053 116.053 124.943 -8.890 RESID 36 (N): HA 2.890 2.890 5.440 -2.550 RESID 36 (N): CA 50.674 50.674 52.324 -1.650 RESID 36 (N): CB 41.799 41.799 40.481 1.318 RESID 36 (N): H 8.518 8.518 8.399 0.119 RESID 37 (S): N 113.191 113.191 115.503 -2.312 RESID 37 (S): HA 4.715 4.715 4.848 -0.133 RESID 37 (S): CA 56.801 56.801 57.128 -0.327 RESID 37 (S): CB 64.872 64.872 66.198 -1.326 RESID 37 (S): H 8.667 8.667 8.771 -0.104 RESID 38 (D): N 123.962 123.962 120.391 3.571 RESID 38 (D): HA 4.987 4.987 4.929 0.058 RESID 38 (D): CA 54.201 54.201 53.725 0.476 RESID 38 (D): CB 39.929 39.929 41.882 -1.953 RESID 38 (D): H 8.848 8.848 8.560 0.288 RESID 39 (I): N 121.216 121.216 122.548 -1.332 RESID 39 (I): HA 4.871 4.871 3.750 1.121 RESID 39 (I): CA 59.707 59.707 62.132 -2.425 RESID 39 (I): CB 37.086 37.086 36.935 0.151 RESID 39 (I): H 8.815 8.815 8.645 0.170 RESID 40 (T): N 122.867 122.867 114.677 8.190 RESID 40 (T): HA 4.288 4.288 4.207 0.081 RESID 40 (T): CB 68.527 68.527 69.016 -0.489 RESID 40 (T): H 8.679 8.679 8.089 0.590 RESID 41 (D): N 114.081 114.081 119.366 -5.285 RESID 41 (D): HA 3.698 3.698 4.761 -1.063 RESID 41 (D): CA 53.478 53.478 54.367 -0.889 RESID 41 (D): CB 38.718 38.718 40.858 -2.140 RESID 41 (D): H 8.539 8.539 8.601 -0.062 RESID 42 (Q): N 117.087 117.087 117.019 0.068 RESID 42 (Q): HA 4.151 4.151 3.966 0.185 RESID 42 (Q): CA 55.536 55.536 56.048 -0.512 RESID 42 (Q): CB 30.216 30.216 27.597 2.619 RESID 42 (Q): H 7.718 7.718 7.232 0.486 RESID 43 (V): N 109.916 109.916 122.717 -12.801 RESID 43 (V): HA 4.089 4.089 4.347 -0.258 RESID 43 (V): CA 58.840 58.840 62.385 -3.545 RESID 43 (V): CB 31.273 31.273 32.237 -0.964 RESID 43 (V): H 6.902 6.902 8.415 -1.513 RESID 44 (T): N 116.272 116.272 121.922 -5.650 RESID 44 (T): HA 4.315 4.315 4.478 -0.163 RESID 44 (T): CA 61.651 61.651 62.100 -0.449 RESID 44 (T): CB 68.890 68.890 69.140 -0.250 RESID 44 (T): H 8.787 8.787 8.486 0.301 RESID 45 (W): N 132.098 132.098 125.355 6.743 RESID 45 (W): HA 5.245 5.245 5.004 0.241 RESID 45 (W): CA 55.387 55.387 54.695 0.692 RESID 45 (W): CB 30.077 30.077 30.081 -0.004 RESID 45 (W): H 10.351 10.351 8.307 2.044 RESID 46 (D): N 121.897 121.897 123.148 -1.251 RESID 46 (D): HA 4.857 4.857 4.894 -0.037 RESID 46 (D): CA 52.797 52.797 54.184 -1.387 RESID 46 (D): CB 45.075 45.075 44.464 0.611 RESID 46 (D): H 9.471 9.471 8.260 1.211 RESID 47 (S): N 113.805 113.805 117.519 -3.714 RESID 47 (S): HA 5.043 5.043 5.081 -0.038 RESID 47 (S): CA 53.059 53.059 56.644 -3.585 RESID 47 (S): CB 64.880 64.880 64.894 -0.014 RESID 47 (S): H 8.502 8.502 8.583 -0.081 RESID 48 (S): N 119.614 119.614 118.921 0.693 RESID 48 (S): HA 4.264 4.264 4.298 -0.034 RESID 48 (S): CA 59.404 59.404 60.116 -0.712 RESID 48 (S): CB 62.026 62.026 63.453 -1.427 RESID 48 (S): H 8.517 8.517 8.552 -0.035 RESID 49 (N): N 118.260 118.260 116.132 2.128 RESID 49 (N): HA 4.898 4.898 4.554 0.344 RESID 49 (N): CA 52.841 52.841 54.307 -1.466 RESID 49 (N): CB 37.720 37.720 38.758 -1.038 RESID 49 (N): H 7.816 7.816 8.263 -0.447 RESID 50 (T): N 119.288 119.288 115.173 4.115 RESID 50 (T): HA 4.541 4.541 4.521 0.020 RESID 50 (T): CA 62.137 62.137 63.032 -0.895 RESID 50 (T): CB 67.100 67.100 70.217 -3.117 RESID 50 (T): H 9.049 9.049 8.358 0.691 RESID 51 (D): N 118.825 118.825 120.493 -1.668 RESID 51 (D): HA 4.586 4.586 4.768 -0.182 RESID 51 (D): CA 54.690 54.690 54.780 -0.090 RESID 51 (D): CB 39.658 39.658 42.928 -3.271 RESID 51 (D): H 8.251 8.251 8.138 0.113 RESID 52 (I): N 118.411 118.411 121.550 -3.139 RESID 52 (I): HA 3.925 3.925 4.439 -0.514 RESID 52 (I): CA 61.681 61.681 60.709 0.972 RESID 52 (I): CB 38.896 38.896 38.136 0.760 RESID 52 (I): H 7.169 7.169 8.075 -0.906 RESID 53 (L): N 120.126 120.126 121.878 -1.752 RESID 53 (L): HA 5.021 5.021 5.034 -0.013 RESID 53 (L): CA 53.281 53.281 53.663 -0.382 RESID 53 (L): CB 46.405 46.405 45.077 1.328 RESID 53 (L): H 7.876 7.876 7.697 0.179 RESID 54 (S): N 122.252 122.252 117.741 4.511 RESID 54 (S): HA 4.959 4.959 4.797 0.162 RESID 54 (S): CA 54.724 54.724 57.216 -2.492 RESID 54 (S): CB 64.417 64.417 65.984 -1.567 RESID 54 (S): H 8.650 8.650 8.745 -0.095 RESID 55 (I): N 123.973 123.973 123.421 0.552 RESID 55 (I): HA 4.901 4.901 4.138 0.763 RESID 55 (I): CA 58.868 58.868 59.126 -0.258 RESID 55 (I): CB 41.418 41.418 39.374 2.044 RESID 55 (I): H 9.081 9.081 8.314 0.767 RESID 56 (S): N 119.540 119.540 122.889 -3.349 RESID 56 (S): HA 4.387 4.387 3.999 0.388 RESID 56 (S): CA 56.626 56.626 57.221 -0.595 RESID 56 (S): CB 63.106 63.106 64.440 -1.334 RESID 56 (S): H 7.905 7.905 8.817 -0.912 RESID 57 (N): N 124.207 124.207 121.961 2.246 RESID 57 (N): HA 5.019 5.019 4.988 0.031 RESID 57 (N): CA 52.469 52.469 53.098 -0.629 RESID 57 (N): CB 40.090 40.090 40.405 -0.315 RESID 57 (N): H 8.945 8.945 7.746 1.199 RESID 58 (A): N 124.301 124.301 125.524 -1.223 RESID 58 (A): HA 4.133 4.133 4.648 -0.515 RESID 58 (A): CA 51.287 51.287 51.412 -0.125 RESID 58 (A): CB 18.354 18.354 21.219 -2.865 RESID 58 (A): H 8.150 8.150 7.507 0.643 RESID 59 (S): N 113.299 113.299 115.001 -1.702 RESID 59 (S): HA 4.698 4.698 4.215 0.483 RESID 59 (S): CA 60.003 60.003 61.015 -1.012 RESID 59 (S): CB 62.574 62.574 63.364 -0.790 RESID 59 (S): H 8.377 8.377 8.519 -0.142 RESID 60 (D): N 116.275 116.275 122.230 -5.955 RESID 60 (D): HA 4.661 4.661 4.663 -0.002 RESID 60 (D): CA 52.769 52.769 55.639 -2.870 RESID 60 (D): CB 39.712 39.712 41.282 -1.570 RESID 60 (D): H 8.311 8.311 8.386 -0.075 RESID 61 (S): N 112.650 112.650 113.120 -0.470 RESID 61 (S): HA 4.630 4.630 4.493 0.137 RESID 61 (S): CA 56.180 56.180 57.886 -1.706 RESID 61 (S): CB 61.843 61.843 63.697 -1.855 RESID 61 (S): H 7.588 7.588 7.761 -0.173 RESID 62 (H): N 119.790 119.790 123.943 -4.153 RESID 62 (H): HA 4.047 4.047 4.641 -0.594 RESID 62 (H): CA 56.919 56.919 56.182 0.737 RESID 62 (H): CB 27.524 27.524 30.568 -3.044 RESID 62 (H): H 8.029 8.029 7.906 0.123 RESID 63 (G): N 113.301 113.301 115.781 -2.480 RESID 63 (G): CA 43.653 43.653 45.273 -1.620 RESID 63 (G): H 8.733 8.733 8.627 0.106 RESID 64 (L): N 120.664 120.664 121.643 -0.979 RESID 64 (L): HA 4.386 4.386 4.303 0.083 RESID 64 (L): CA 54.893 54.893 55.394 -0.501 RESID 64 (L): CB 41.463 41.463 45.380 -3.917 RESID 64 (L): H 7.679 7.679 7.678 0.001 RESID 65 (A): N 108.346 108.346 125.959 -17.613 RESID 65 (A): HA 5.402 5.402 4.808 0.594 RESID 65 (A): CA 49.267 49.267 51.054 -1.787 RESID 65 (A): CB 21.555 21.555 22.483 -0.928 RESID 65 (A): H 9.874 9.874 8.680 1.194 RESID 66 (S): N 115.951 115.951 118.189 -2.238 RESID 66 (S): HA 4.909 4.909 5.728 -0.819 RESID 66 (S): CA 56.645 56.645 56.388 0.257 RESID 66 (S): CB 63.823 63.823 65.453 -1.630 RESID 66 (S): H 8.938 8.938 8.727 0.211 RESID 67 (T): N 113.596 113.596 115.169 -1.573 RESID 67 (T): HA 4.649 4.649 4.811 -0.162 RESID 67 (T): CA 59.216 59.216 61.105 -1.889 RESID 67 (T): CB 69.006 69.006 71.901 -2.895 RESID 67 (T): H 8.258 8.258 8.367 -0.109 RESID 68 (L): N 124.151 124.151 126.356 -2.205 RESID 68 (L): HA 4.356 4.356 4.761 -0.405 RESID 68 (L): CA 55.112 55.112 55.334 -0.222 RESID 68 (L): CB 42.915 42.915 42.714 0.201 RESID 68 (L): H 8.616 8.616 8.359 0.257 RESID 69 (N): N 115.821 115.821 117.354 -1.533 RESID 69 (N): HA 4.644 4.644 4.944 -0.300 RESID 69 (N): CA 51.456 51.456 51.757 -0.301 RESID 69 (N): CB 42.306 42.306 41.665 0.641 RESID 69 (N): H 7.965 7.965 7.786 0.179 RESID 70 (Q): N 114.564 114.564 118.037 -3.473 RESID 70 (Q): HA 3.925 3.925 4.825 -0.900 RESID 70 (Q): CA 55.237 55.237 54.751 0.486 RESID 70 (Q): CB 29.006 29.006 29.089 -0.083 RESID 70 (Q): H 8.287 8.287 8.583 -0.296 RESID 71 (G): N 108.006 108.006 108.809 -0.803 RESID 71 (G): CA 43.686 43.686 44.754 -1.067 RESID 71 (G): H 8.520 8.520 8.018 0.502 RESID 72 (N): N 117.785 117.785 118.086 -0.301 RESID 72 (N): HA 5.473 5.473 5.175 0.298 RESID 72 (N): CA 51.691 51.691 52.318 -0.627 RESID 72 (N): CB 39.896 39.896 40.961 -1.065 RESID 72 (N): H 8.420 8.420 8.461 -0.041 RESID 73 (V): N 115.848 115.848 121.758 -5.910 RESID 73 (V): HA 4.531 4.531 4.466 0.065 RESID 73 (V): CA 58.975 58.975 59.847 -0.873 RESID 73 (V): CB 35.179 35.179 35.335 -0.156 RESID 73 (V): H 8.990 8.990 9.258 -0.268 RESID 74 (K): N 123.195 123.195 126.684 -3.489 RESID 74 (K): HA 5.156 5.156 4.683 0.473 RESID 74 (K): CA 53.881 53.881 54.743 -0.862 RESID 74 (K): CB 33.597 33.597 33.406 0.191 RESID 74 (K): H 8.715 8.715 8.576 0.139 RESID 75 (V): N 129.522 129.522 128.748 0.774 RESID 75 (V): HA 4.542 4.542 4.964 -0.422 RESID 75 (V): CA 60.816 60.816 61.221 -0.405 RESID 75 (V): CB 32.483 32.483 33.954 -1.471 RESID 75 (V): H 8.975 8.975 8.473 0.502 RESID 76 (T): N 120.548 120.548 122.694 -2.146 RESID 76 (T): HA 5.066 5.066 4.739 0.327 RESID 76 (T): CA 59.783 59.783 61.374 -1.591 RESID 76 (T): CB 70.733 70.733 71.525 -0.792 RESID 76 (T): H 8.650 8.650 8.726 -0.076 RESID 77 (A): N 126.454 126.454 127.932 -1.478 RESID 77 (A): HA 4.380 4.380 5.547 -1.167 RESID 77 (A): CA 48.430 48.430 50.157 -1.727 RESID 77 (A): CB 20.544 20.544 22.562 -2.018 RESID 77 (A): H 8.674 8.674 8.999 -0.325 RESID 78 (S): N 113.568 113.568 117.577 -4.009 RESID 78 (S): HA 5.376 5.376 4.864 0.512 RESID 78 (S): CA 56.077 56.077 57.508 -1.431 RESID 78 (S): CB 65.730 65.730 66.124 -0.394 RESID 78 (S): H 8.117 8.117 8.251 -0.134 RESID 79 (I): N 121.071 121.071 123.366 -2.295 RESID 79 (I): HA 4.141 4.141 4.454 -0.313 RESID 79 (I): CA 61.124 61.124 59.404 1.720 RESID 79 (I): CB 38.809 38.809 41.271 -2.462 RESID 79 (I): H 8.446 8.446 7.949 0.497 RESID 80 (G): N 117.157 117.157 114.650 2.507 RESID 80 (G): CA 46.006 46.006 46.645 -0.639 RESID 80 (G): H 8.899 8.899 8.611 0.288 RESID 81 (G): N 110.716 110.716 110.782 -0.066 RESID 81 (G): CA 44.378 44.378 44.980 -0.602 RESID 81 (G): H 8.742 8.742 8.200 0.542 RESID 82 (I): N 124.112 124.112 121.656 2.456 RESID 82 (I): HA 4.200 4.200 4.272 -0.072 RESID 82 (I): CA 59.033 59.033 59.950 -0.917 RESID 82 (I): CB 36.777 36.777 38.518 -1.741 RESID 82 (I): H 8.188 8.188 7.890 0.298 RESID 83 (Q): N 122.453 122.453 120.962 1.491 RESID 83 (Q): HA 5.395 5.395 4.510 0.885 RESID 83 (Q): CA 53.020 53.020 54.224 -1.204 RESID 83 (Q): CB 32.515 32.515 32.903 -0.388 RESID 83 (Q): H 8.423 8.423 8.132 0.291 RESID 84 (G): N 111.437 111.437 107.283 4.154 RESID 84 (G): CA 43.698 43.698 44.172 -0.474 RESID 84 (G): H 8.931 8.931 8.978 -0.047 RESID 85 (S): N 113.877 113.877 115.451 -1.574 RESID 85 (S): HA 5.841 5.841 5.036 0.805 RESID 85 (S): CA 56.264 56.264 57.246 -0.982 RESID 85 (S): CB 66.946 66.946 66.385 0.561 RESID 85 (S): H 8.710 8.710 8.409 0.301 RESID 86 (T): N 115.389 115.389 116.183 -0.794 RESID 86 (T): HA 4.772 4.772 4.697 0.075 RESID 86 (T): CA 60.313 60.313 61.872 -1.559 RESID 86 (T): CB 69.953 69.953 72.150 -2.197 RESID 86 (T): H 8.854 8.854 9.069 -0.215 RESID 87 (D): N 124.623 124.623 123.800 0.823 RESID 87 (D): HA 5.436 5.436 4.977 0.459 RESID 87 (D): CA 53.796 53.796 53.440 0.356 RESID 87 (D): CB 42.010 42.010 42.930 -0.920 RESID 87 (D): H 7.953 7.953 8.696 -0.743 RESID 88 (F): N 123.577 123.577 125.621 -2.044 RESID 88 (F): HA 4.931 4.931 5.384 -0.453 RESID 88 (F): CA 56.968 56.968 56.115 0.853 RESID 88 (F): CB 42.884 42.884 43.680 -0.796 RESID 88 (F): H 9.094 9.094 8.758 0.336 RESID 89 (K): N 126.965 126.965 127.175 -0.210 RESID 89 (K): HA 5.038 5.038 4.905 0.133 RESID 89 (K): CA 53.889 53.889 55.013 -1.123 RESID 89 (K): CB 34.669 34.669 35.328 -0.659 RESID 89 (K): H 7.269 7.269 8.005 -0.736 RESID 90 (V): N 126.148 126.148 125.245 0.903 RESID 90 (V): HA 5.011 5.011 5.335 -0.324 RESID 90 (V): CA 59.547 59.547 58.825 0.722 RESID 90 (V): CB 30.948 30.948 32.528 -1.580 RESID 90 (V): H 9.086 9.086 8.416 0.670 RESID 91 (T): N 120.506 120.506 118.064 2.442 RESID 91 (T): HA 4.568 4.568 4.677 -0.109 RESID 91 (T): CA 59.348 59.348 59.808 -0.460 RESID 91 (T): CB 68.970 68.970 71.705 -2.735 RESID 91 (T): H 8.757 8.757 7.911 0.846 N HA C CA CB H RESID 3 (A): 0.089 -0.249 ----- -0.186 -2.384 0.449 RESID 4 (A): -1.104 -0.095 ----- -1.468 -0.210 -0.314 RESID 5 (L): 0.466 -0.491 ----- -1.573 -0.620 -0.297 RESID 6 (V): 5.485 -0.128 ----- -0.335 -0.548 0.624 RESID 7 (S): -0.976 -0.305 ----- -1.188 -2.017 -0.130 RESID 8 (I): 3.091 -0.067 ----- -0.979 -0.721 0.191 RESID 9 (S): 1.251 -0.101 ----- -2.209 0.486 0.182 RESID 10 (V): 6.583 0.306 ----- 0.564 -0.888 0.299 RESID 11 (S): 0.205 ----- ----- ----- 1.516 0.902 RESID 12 (P): ----- 0.546 ----- -1.662 1.729 ----- RESID 13 (T): 0.519 0.246 ----- -0.204 -0.163 0.408 RESID 14 (N): -0.883 -0.899 ----- 0.759 -3.076 -0.132 RESID 15 (S): -3.459 0.053 ----- -2.061 -0.590 0.849 RESID 16 (T): -0.629 0.152 ----- -2.323 0.258 -0.198 RESID 17 (V): -1.449 0.028 ----- 0.236 0.082 -0.015 RESID 18 (A): -1.419 -0.260 ----- -1.044 -0.667 -0.467 RESID 19 (K): -4.741 -0.373 ----- 0.429 -1.024 -0.357 RESID 20 (G): 1.643 ----- ----- -1.237 ----- -0.004 RESID 21 (L): 1.827 -0.263 ----- -0.344 -4.736 0.246 RESID 22 (Q): 0.105 -0.195 ----- -0.716 -1.049 -0.072 RESID 23 (E): -4.413 -0.033 ----- -3.099 0.078 -0.524 RESID 24 (N): 0.010 -0.097 ----- -0.846 1.019 0.851 RESID 25 (F): -1.261 0.211 ----- -1.175 -1.936 -0.418 RESID 26 (K): -4.504 0.759 ----- -2.011 -0.433 1.348 RESID 27 (A): -2.795 0.441 ----- -2.756 -0.555 0.418 RESID 28 (T): -0.754 -0.099 ----- -0.965 -1.556 0.581 RESID 29 (G): 1.926 ----- ----- 0.584 ----- 0.418 RESID 30 (I): 0.556 0.110 ----- 0.528 -3.758 -0.877 RESID 31 (F): 4.577 0.654 ----- -0.293 -1.561 -0.146 RESID 32 (T): -2.829 0.218 ----- -0.373 -0.290 0.653 RESID 33 (D): -1.073 -0.060 ----- -1.618 -2.116 -0.674 RESID 34 (N): -0.946 -0.062 ----- -0.336 0.102 0.420 RESID 35 (S): 0.730 -0.177 ----- 1.082 -0.133 0.132 RESID 36 (N): -8.890 -2.550 ----- -1.650 1.318 0.119 RESID 37 (S): -2.312 -0.133 ----- -0.327 -1.326 -0.104 RESID 38 (D): 3.571 0.058 ----- 0.476 -1.953 0.288 RESID 39 (I): -1.332 1.121 ----- -2.425 0.151 0.170 RESID 40 (T): 8.190 0.081 ----- ----- -0.489 0.590 RESID 41 (D): -5.285 -1.063 ----- -0.889 -2.140 -0.062 RESID 42 (Q): 0.068 0.185 ----- -0.512 2.619 0.486 RESID 43 (V): -12.801 -0.258 ----- -3.545 -0.964 -1.513 RESID 44 (T): -5.650 -0.163 ----- -0.449 -0.250 0.301 RESID 45 (W): 6.743 0.241 ----- 0.692 -0.004 2.044 RESID 46 (D): -1.251 -0.037 ----- -1.387 0.611 1.211 RESID 47 (S): -3.714 -0.038 ----- -3.585 -0.014 -0.081 RESID 48 (S): 0.693 -0.034 ----- -0.712 -1.427 -0.035 RESID 49 (N): 2.128 0.344 ----- -1.466 -1.038 -0.447 RESID 50 (T): 4.115 0.020 ----- -0.895 -3.117 0.691 RESID 51 (D): -1.668 -0.182 ----- -0.090 -3.271 0.113 RESID 52 (I): -3.139 -0.514 ----- 0.972 0.760 -0.906 RESID 53 (L): -1.752 -0.013 ----- -0.382 1.328 0.179 RESID 54 (S): 4.511 0.162 ----- -2.492 -1.567 -0.095 RESID 55 (I): 0.552 0.763 ----- -0.258 2.044 0.767 RESID 56 (S): -3.349 0.388 ----- -0.595 -1.334 -0.912 RESID 57 (N): 2.246 0.031 ----- -0.629 -0.315 1.199 RESID 58 (A): -1.223 -0.515 ----- -0.125 -2.865 0.643 RESID 59 (S): -1.702 0.483 ----- -1.012 -0.790 -0.142 RESID 60 (D): -5.955 -0.002 ----- -2.870 -1.570 -0.075 RESID 61 (S): -0.470 0.137 ----- -1.706 -1.855 -0.173 RESID 62 (H): -4.153 -0.594 ----- 0.737 -3.044 0.123 RESID 63 (G): -2.480 ----- ----- -1.620 ----- 0.106 RESID 64 (L): -0.979 0.083 ----- -0.501 -3.917 0.001 RESID 65 (A): -17.613 0.594 ----- -1.787 -0.928 1.194 RESID 66 (S): -2.238 -0.819 ----- 0.257 -1.630 0.211 RESID 67 (T): -1.573 -0.162 ----- -1.889 -2.895 -0.109 RESID 68 (L): -2.205 -0.405 ----- -0.222 0.201 0.257 RESID 69 (N): -1.533 -0.300 ----- -0.301 0.641 0.179 RESID 70 (Q): -3.473 -0.900 ----- 0.486 -0.083 -0.296 RESID 71 (G): -0.803 ----- ----- -1.067 ----- 0.502 RESID 72 (N): -0.301 0.298 ----- -0.627 -1.065 -0.041 RESID 73 (V): -5.910 0.065 ----- -0.873 -0.156 -0.268 RESID 74 (K): -3.489 0.473 ----- -0.862 0.191 0.139 RESID 75 (V): 0.774 -0.422 ----- -0.405 -1.471 0.502 RESID 76 (T): -2.146 0.327 ----- -1.591 -0.792 -0.076 RESID 77 (A): -1.478 -1.167 ----- -1.727 -2.018 -0.325 RESID 78 (S): -4.009 0.512 ----- -1.431 -0.394 -0.134 RESID 79 (I): -2.295 -0.313 ----- 1.720 -2.462 0.497 RESID 80 (G): 2.507 ----- ----- -0.639 ----- 0.288 RESID 81 (G): -0.066 ----- ----- -0.602 ----- 0.542 RESID 82 (I): 2.456 -0.072 ----- -0.917 -1.741 0.298 RESID 83 (Q): 1.491 0.885 ----- -1.204 -0.388 0.291 RESID 84 (G): 4.154 ----- ----- -0.474 ----- -0.047 RESID 85 (S): -1.574 0.805 ----- -0.982 0.561 0.301 RESID 86 (T): -0.794 0.075 ----- -1.559 -2.197 -0.215 RESID 87 (D): 0.823 0.459 ----- 0.356 -0.920 -0.743 RESID 88 (F): -2.044 -0.453 ----- 0.853 -0.796 0.336 RESID 89 (K): -0.210 0.133 ----- -1.123 -0.659 -0.736 RESID 90 (V): 0.903 -0.324 ----- 0.722 -1.580 0.670 RESID 91 (T): 2.442 -0.109 ----- -0.460 -2.735 0.846 DATA CS_STAT_INFO N RMS: 3.796 ppm Count: 88 Average Difference: 0.883 +/- 3.713 ppm DATA CS_STAT_INFO HA RMS: 0.534 ppm Count: 94 Average Difference: 0.069 +/- 0.532 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.333 ppm Count: 88 Average Difference: 0.819 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 1.647 ppm Count: 83 Average Difference: 0.906 +/- 1.383 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 88 Average Difference: -0.147 +/- 0.548 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 5.097 -0.820 RESID 2 (P): CA 61.221 61.221 62.813 -1.592 RESID 2 (P): CB 31.416 31.416 33.061 -1.645 RESID 3 (A): N 123.804 123.804 123.552 0.252 RESID 3 (A): HA 4.206 4.206 4.482 -0.276 RESID 3 (A): CA 51.395 51.395 51.190 0.205 RESID 3 (A): CB 18.840 18.840 20.666 -1.825 RESID 3 (A): H 8.647 8.647 8.200 0.447 RESID 4 (A): N 124.059 124.059 123.318 0.741 RESID 4 (A): HA 4.709 4.709 4.812 -0.103 RESID 4 (A): CA 50.022 50.022 51.238 -1.216 RESID 4 (A): CB 19.897 19.897 19.744 0.153 RESID 4 (A): H 8.239 8.239 8.529 -0.290 RESID 5 (L): N 124.019 124.019 122.151 1.868 RESID 5 (L): HA 3.372 3.372 3.959 -0.587 RESID 5 (L): CA 55.008 55.008 56.243 -1.236 RESID 5 (L): CB 41.242 41.242 42.108 -0.867 RESID 5 (L): H 8.560 8.560 8.648 -0.088 RESID 6 (V): N 123.356 123.356 118.672 4.684 RESID 6 (V): HA 4.097 4.097 4.406 -0.309 RESID 6 (V): CA 62.340 62.340 62.734 -0.394 RESID 6 (V): CB 32.948 32.948 33.889 -0.941 RESID 6 (V): H 9.119 9.119 8.005 1.114 RESID 7 (S): N 112.134 112.134 112.477 -0.343 RESID 7 (S): HA 4.445 4.445 4.738 -0.293 RESID 7 (S): CA 56.349 56.349 57.345 -0.996 RESID 7 (S): CB 64.361 64.361 66.078 -1.716 RESID 7 (S): H 7.680 7.680 7.603 0.077 RESID 8 (I): N 118.674 118.674 116.349 2.325 RESID 8 (I): HA 4.673 4.673 4.791 -0.118 RESID 8 (I): CA 59.146 59.146 60.063 -0.917 RESID 8 (I): CB 41.674 41.674 42.344 -0.670 RESID 8 (I): H 8.354 8.354 8.159 0.195 RESID 9 (S): N 121.318 121.318 120.374 0.944 RESID 9 (S): HA 4.863 4.863 4.882 -0.019 RESID 9 (S): CA 55.381 55.381 57.235 -1.854 RESID 9 (S): CB 64.243 64.243 63.887 0.356 RESID 9 (S): H 9.028 9.028 8.811 0.217 RESID 10 (V): N 127.509 127.509 122.128 5.381 RESID 10 (V): HA 5.050 5.050 4.664 0.386 RESID 10 (V): CA 60.912 60.912 59.806 1.107 RESID 10 (V): CB 33.387 33.387 33.717 -0.330 RESID 10 (V): H 8.911 8.911 8.404 0.507 RESID 11 (S): N 121.861 121.861 122.288 -0.427 RESID 11 (S): CB 64.373 64.373 63.094 1.279 RESID 11 (S): H 9.205 9.205 8.188 1.017 RESID 12 (P): HA 4.704 4.704 3.782 0.922 RESID 12 (P): CA 60.899 60.899 62.363 -1.464 RESID 12 (P): CB 34.089 34.089 32.172 1.917 RESID 13 (T): N 116.138 116.138 117.598 -1.460 RESID 13 (T): HA 4.770 4.770 4.386 0.384 RESID 13 (T): CA 60.153 60.153 61.356 -1.203 RESID 13 (T): CB 69.426 69.426 69.556 -0.131 RESID 13 (T): H 8.679 8.679 8.056 0.623 RESID 14 (N): N 124.457 124.457 124.701 -0.244 RESID 14 (N): HA 4.695 4.695 4.976 -0.281 RESID 14 (N): CA 53.128 53.128 52.064 1.064 RESID 14 (N): CB 36.593 36.593 38.658 -2.066 RESID 14 (N): H 8.710 8.710 8.631 0.079 RESID 15 (S): N 113.673 113.673 117.178 -3.505 RESID 15 (S): HA 4.648 4.648 4.552 0.096 RESID 15 (S): CA 55.644 55.644 57.081 -1.437 RESID 15 (S): CB 63.953 63.953 65.531 -1.577 RESID 15 (S): H 9.127 9.127 7.434 1.693 RESID 16 (T): N 113.579 113.579 114.341 -0.762 RESID 16 (T): HA 4.976 4.976 5.090 -0.114 RESID 16 (T): CA 58.445 58.445 60.775 -2.330 RESID 16 (T): CB 70.534 70.534 70.058 0.476 RESID 16 (T): H 7.962 7.962 8.239 -0.277 RESID 17 (V): N 121.479 121.479 122.701 -1.222 RESID 17 (V): HA 4.320 4.320 4.453 -0.133 RESID 17 (V): CA 59.937 59.937 59.678 0.258 RESID 17 (V): CB 35.404 35.404 35.763 -0.359 RESID 17 (V): H 7.969 7.969 8.232 -0.263 RESID 18 (A): N 126.014 126.014 127.310 -1.296 RESID 18 (A): HA 4.175 4.175 4.474 -0.299 RESID 18 (A): CA 50.963 50.963 52.058 -1.095 RESID 18 (A): CB 18.922 18.922 19.753 -0.831 RESID 18 (A): H 7.756 7.756 8.323 -0.567 RESID 19 (K): N 119.741 119.741 123.741 -4.000 RESID 19 (K): HA 3.487 3.487 3.909 -0.422 RESID 19 (K): CA 57.772 57.772 57.407 0.365 RESID 19 (K): CB 31.602 31.602 32.500 -0.898 RESID 19 (K): H 7.893 7.893 8.204 -0.311 RESID 20 (G): N 116.709 116.709 115.302 1.407 RESID 20 (G): CA 43.763 43.763 45.124 -1.361 RESID 20 (G): H 8.615 8.615 8.518 0.097 RESID 21 (L): N 123.004 123.004 120.832 2.172 RESID 21 (L): HA 4.588 4.588 4.853 -0.265 RESID 21 (L): CA 53.365 53.365 53.395 -0.029 RESID 21 (L): CB 40.962 40.962 46.624 -5.662 RESID 21 (L): H 8.013 8.013 7.736 0.277 RESID 22 (Q): N 117.504 117.504 118.707 -1.203 RESID 22 (Q): HA 5.128 5.128 5.192 -0.064 RESID 22 (Q): CA 53.669 53.669 54.021 -0.352 RESID 22 (Q): CB 30.914 30.914 31.473 -0.558 RESID 22 (Q): H 8.223 8.223 8.355 -0.132 RESID 23 (E): N 118.125 118.125 123.865 -5.740 RESID 23 (E): HA 4.563 4.563 4.755 -0.192 RESID 23 (E): CA 52.867 52.867 55.079 -2.212 RESID 23 (E): CB 32.874 32.874 33.026 -0.152 RESID 23 (E): H 8.188 8.188 8.467 -0.279 RESID 24 (N): N 125.841 125.841 122.852 2.989 RESID 24 (N): HA 4.778 4.778 4.867 -0.089 RESID 24 (N): CA 52.511 52.511 53.337 -0.826 RESID 24 (N): CB 39.746 39.746 39.206 0.540 RESID 24 (N): H 9.391 9.391 8.640 0.751 RESID 25 (F): N 122.823 122.823 121.629 1.194 RESID 25 (F): HA 4.651 4.651 4.565 0.086 RESID 25 (F): CA 57.123 57.123 57.586 -0.463 RESID 25 (F): CB 39.059 39.059 41.375 -2.316 RESID 25 (F): H 8.062 8.062 8.393 -0.331 RESID 26 (K): N 119.114 119.114 121.792 -2.678 RESID 26 (K): HA 5.244 5.244 4.571 0.673 RESID 26 (K): CA 52.976 52.976 55.496 -2.520 RESID 26 (K): CB 34.661 34.661 35.445 -0.784 RESID 26 (K): H 9.255 9.255 8.219 1.036 RESID 27 (A): N 125.586 125.586 128.183 -2.597 RESID 27 (A): HA 5.262 5.262 4.719 0.543 RESID 27 (A): CA 48.817 48.817 51.666 -2.849 RESID 27 (A): CB 21.160 21.160 21.891 -0.731 RESID 27 (A): H 9.120 9.120 8.629 0.491 RESID 28 (T): N 120.627 120.627 121.700 -1.073 RESID 28 (T): HA 4.837 4.837 4.938 -0.101 RESID 28 (T): CA 60.566 60.566 61.538 -0.972 RESID 28 (T): CB 69.478 69.478 71.206 -1.728 RESID 28 (T): H 9.062 9.062 8.327 0.735 RESID 29 (G): N 115.788 115.788 113.572 2.216 RESID 29 (G): CA 44.316 44.316 43.589 0.727 RESID 29 (G): H 9.663 9.663 9.367 0.296 RESID 30 (I): N 123.085 123.085 123.891 -0.806 RESID 30 (I): HA 4.778 4.778 4.520 0.258 RESID 30 (I): CA 59.388 59.388 60.395 -1.007 RESID 30 (I): CB 36.883 36.883 40.361 -3.478 RESID 30 (I): H 7.914 7.914 8.654 -0.740 RESID 31 (F): N 125.209 125.209 124.822 0.387 RESID 31 (F): HA 5.370 5.370 4.815 0.555 RESID 31 (F): CA 56.487 56.487 57.523 -1.036 RESID 31 (F): CB 41.153 41.153 42.330 -1.177 RESID 31 (F): H 8.316 8.316 8.308 0.008 RESID 32 (T): N 113.843 113.843 116.086 -2.243 RESID 32 (T): HA 4.404 4.404 4.176 0.228 RESID 32 (T): CA 64.157 64.157 64.383 -0.226 RESID 32 (T): CB 68.540 68.540 69.013 -0.473 RESID 32 (T): H 9.335 9.335 8.560 0.775 RESID 33 (D): N 118.800 118.800 118.922 -0.122 RESID 33 (D): HA 4.621 4.621 4.631 -0.010 RESID 33 (D): CA 51.963 51.963 53.443 -1.480 RESID 33 (D): CB 38.494 38.494 39.745 -1.251 RESID 33 (D): H 7.689 7.689 8.163 -0.474 RESID 34 (N): N 112.995 112.995 113.839 -0.844 RESID 34 (N): HA 4.348 4.348 4.315 0.033 RESID 34 (N): CA 54.346 54.346 55.177 -0.831 RESID 34 (N): CB 36.490 36.490 36.323 0.167 RESID 34 (N): H 8.370 8.370 8.244 0.126 RESID 35 (S): N 115.545 115.545 116.789 -1.244 RESID 35 (S): HA 4.413 4.413 4.628 -0.215 RESID 35 (S): CA 57.882 57.882 57.595 0.287 RESID 35 (S): CB 63.770 63.770 63.730 0.040 RESID 35 (S): H 7.990 7.990 8.699 -0.709 RESID 36 (N): N 116.053 116.053 123.699 -7.646 RESID 36 (N): HA 2.890 2.890 5.360 -2.470 RESID 36 (N): CA 50.674 50.674 52.649 -1.975 RESID 36 (N): CB 41.799 41.799 39.738 2.061 RESID 36 (N): H 8.518 8.518 8.362 0.156 RESID 37 (S): N 113.191 113.191 116.584 -3.393 RESID 37 (S): HA 4.715 4.715 4.782 -0.067 RESID 37 (S): CA 56.801 56.801 56.981 -0.180 RESID 37 (S): CB 64.872 64.872 65.558 -0.686 RESID 37 (S): H 8.667 8.667 8.749 -0.082 RESID 38 (D): N 123.962 123.962 121.196 2.766 RESID 38 (D): HA 4.987 4.987 4.967 0.020 RESID 38 (D): CA 54.201 54.201 53.436 0.765 RESID 38 (D): CB 39.929 39.929 41.821 -1.892 RESID 38 (D): H 8.848 8.848 8.498 0.350 RESID 39 (I): N 121.216 121.216 124.968 -3.752 RESID 39 (I): HA 4.871 4.871 3.772 1.099 RESID 39 (I): CA 59.707 59.707 62.384 -2.677 RESID 39 (I): CB 37.086 37.086 37.682 -0.596 RESID 39 (I): H 8.815 8.815 8.976 -0.161 RESID 40 (T): N 122.867 122.867 115.675 7.192 RESID 40 (T): HA 4.288 4.288 4.188 0.100 RESID 40 (T): CB 68.527 68.527 69.118 -0.591 RESID 40 (T): H 8.679 8.679 8.187 0.492 RESID 41 (D): N 114.081 114.081 118.871 -4.790 RESID 41 (D): HA 3.698 3.698 4.827 -1.129 RESID 41 (D): CA 53.478 53.478 54.176 -0.698 RESID 41 (D): CB 38.718 38.718 40.641 -1.923 RESID 41 (D): H 8.539 8.539 8.575 -0.036 RESID 42 (Q): N 117.087 117.087 116.471 0.616 RESID 42 (Q): HA 4.151 4.151 4.014 0.137 RESID 42 (Q): CA 55.536 55.536 55.854 -0.318 RESID 42 (Q): CB 30.216 30.216 26.469 3.747 RESID 42 (Q): H 7.718 7.718 7.413 0.305 RESID 43 (V): N 109.916 109.916 120.594 -10.678 RESID 43 (V): HA 4.089 4.089 4.150 -0.061 RESID 43 (V): CA 58.840 58.840 63.307 -4.467 RESID 43 (V): CB 31.273 31.273 32.510 -1.237 RESID 43 (V): H 6.902 6.902 8.091 -1.189 RESID 44 (T): N 116.272 116.272 126.886 -10.614 RESID 44 (T): HA 4.315 4.315 4.680 -0.365 RESID 44 (T): CA 61.651 61.651 62.439 -0.788 RESID 44 (T): CB 68.890 68.890 69.209 -0.319 RESID 44 (T): H 8.787 8.787 8.297 0.490 RESID 45 (W): N 132.098 132.098 126.227 5.871 RESID 45 (W): HA 5.245 5.245 5.491 -0.246 RESID 45 (W): CA 55.387 55.387 54.344 1.042 RESID 45 (W): CB 30.077 30.077 31.045 -0.968 RESID 45 (W): H 10.351 10.351 8.367 1.984 RESID 46 (D): N 121.897 121.897 121.040 0.857 RESID 46 (D): HA 4.857 4.857 4.580 0.277 RESID 46 (D): CA 52.797 52.797 53.835 -1.038 RESID 46 (D): CB 45.075 45.075 45.034 0.041 RESID 46 (D): H 9.471 9.471 8.219 1.252 RESID 47 (S): N 113.805 113.805 115.905 -2.100 RESID 47 (S): HA 5.043 5.043 5.102 -0.059 RESID 47 (S): CA 53.059 53.059 56.807 -3.748 RESID 47 (S): CB 64.880 64.880 64.028 0.853 RESID 47 (S): H 8.502 8.502 8.408 0.094 RESID 48 (S): N 119.614 119.614 119.868 -0.254 RESID 48 (S): HA 4.264 4.264 4.284 -0.020 RESID 48 (S): CA 59.404 59.404 59.889 -0.485 RESID 48 (S): CB 62.026 62.026 63.471 -1.445 RESID 48 (S): H 8.517 8.517 8.433 0.084 RESID 49 (N): N 118.260 118.260 118.447 -0.187 RESID 49 (N): HA 4.898 4.898 4.516 0.382 RESID 49 (N): CA 52.841 52.841 54.151 -1.310 RESID 49 (N): CB 37.720 37.720 38.411 -0.691 RESID 49 (N): H 7.816 7.816 7.626 0.190 RESID 50 (T): N 119.288 119.288 117.656 1.632 RESID 50 (T): HA 4.541 4.541 4.484 0.057 RESID 50 (T): CA 62.137 62.137 63.737 -1.600 RESID 50 (T): CB 67.100 67.100 70.391 -3.291 RESID 50 (T): H 9.049 9.049 8.428 0.621 RESID 51 (D): N 118.825 118.825 119.045 -0.220 RESID 51 (D): HA 4.586 4.586 4.728 -0.142 RESID 51 (D): CA 54.690 54.690 54.611 0.079 RESID 51 (D): CB 39.658 39.658 42.657 -2.999 RESID 51 (D): H 8.251 8.251 8.388 -0.137 RESID 52 (I): N 118.411 118.411 119.265 -0.854 RESID 52 (I): HA 3.925 3.925 4.196 -0.271 RESID 52 (I): CA 61.681 61.681 61.302 0.379 RESID 52 (I): CB 38.896 38.896 39.586 -0.690 RESID 52 (I): H 7.169 7.169 7.568 -0.399 RESID 53 (L): N 120.126 120.126 124.873 -4.747 RESID 53 (L): HA 5.021 5.021 5.347 -0.326 RESID 53 (L): CA 53.281 53.281 52.865 0.416 RESID 53 (L): CB 46.405 46.405 45.145 1.260 RESID 53 (L): H 7.876 7.876 8.066 -0.190 RESID 54 (S): N 122.252 122.252 116.094 6.158 RESID 54 (S): HA 4.959 4.959 4.659 0.300 RESID 54 (S): CA 54.724 54.724 56.630 -1.906 RESID 54 (S): CB 64.417 64.417 65.240 -0.823 RESID 54 (S): H 8.650 8.650 8.480 0.169 RESID 55 (I): N 123.973 123.973 124.275 -0.302 RESID 55 (I): HA 4.901 4.901 4.102 0.799 RESID 55 (I): CA 58.868 58.868 59.387 -0.519 RESID 55 (I): CB 41.418 41.418 38.798 2.620 RESID 55 (I): H 9.081 9.081 8.183 0.898 RESID 56 (S): N 119.540 119.540 121.286 -1.746 RESID 56 (S): HA 4.387 4.387 4.531 -0.144 RESID 56 (S): CA 56.626 56.626 56.865 -0.239 RESID 56 (S): CB 63.106 63.106 64.812 -1.706 RESID 56 (S): H 7.905 7.905 8.531 -0.626 RESID 57 (N): N 124.207 124.207 123.188 1.019 RESID 57 (N): HA 5.019 5.019 5.331 -0.312 RESID 57 (N): CA 52.469 52.469 52.866 -0.397 RESID 57 (N): CB 40.090 40.090 40.690 -0.600 RESID 57 (N): H 8.945 8.945 8.477 0.468 RESID 58 (A): N 124.301 124.301 125.587 -1.286 RESID 58 (A): HA 4.133 4.133 4.768 -0.635 RESID 58 (A): CA 51.287 51.287 51.121 0.166 RESID 58 (A): CB 18.354 18.354 21.219 -2.865 RESID 58 (A): H 8.150 8.150 7.988 0.162 RESID 59 (S): N 113.299 113.299 114.861 -1.562 RESID 59 (S): HA 4.698 4.698 4.394 0.304 RESID 59 (S): CA 60.003 60.003 60.433 -0.430 RESID 59 (S): CB 62.574 62.574 63.474 -0.900 RESID 59 (S): H 8.377 8.377 8.631 -0.254 RESID 60 (D): N 116.275 116.275 118.579 -2.304 RESID 60 (D): HA 4.661 4.661 4.915 -0.254 RESID 60 (D): CA 52.769 52.769 54.174 -1.405 RESID 60 (D): CB 39.712 39.712 41.290 -1.578 RESID 60 (D): H 8.311 8.311 8.067 0.244 RESID 61 (S): N 112.650 112.650 117.692 -5.042 RESID 61 (S): HA 4.630 4.630 4.807 -0.177 RESID 61 (S): CA 56.180 56.180 57.697 -1.517 RESID 61 (S): CB 61.843 61.843 63.723 -1.880 RESID 61 (S): H 7.588 7.588 7.425 0.163 RESID 62 (H): N 119.790 119.790 120.910 -1.120 RESID 62 (H): HA 4.047 4.047 4.479 -0.432 RESID 62 (H): CA 56.919 56.919 55.943 0.976 RESID 62 (H): CB 27.524 27.524 29.879 -2.355 RESID 62 (H): H 8.029 8.029 8.310 -0.281 RESID 63 (G): N 113.301 113.301 107.961 5.340 RESID 63 (G): CA 43.653 43.653 45.837 -2.184 RESID 63 (G): H 8.733 8.733 8.865 -0.132 RESID 64 (L): N 120.664 120.664 118.818 1.846 RESID 64 (L): HA 4.386 4.386 4.677 -0.291 RESID 64 (L): CA 54.893 54.893 54.682 0.211 RESID 64 (L): CB 41.463 41.463 41.435 0.028 RESID 64 (L): H 7.679 7.679 8.223 -0.544 RESID 65 (A): N 108.346 108.346 123.694 -15.348 RESID 65 (A): HA 5.402 5.402 4.134 1.268 RESID 65 (A): CA 49.267 49.267 52.869 -3.602 RESID 65 (A): CB 21.555 21.555 19.339 2.216 RESID 65 (A): H 9.874 9.874 8.417 1.457 RESID 66 (S): N 115.951 115.951 121.207 -5.256 RESID 66 (S): HA 4.909 4.909 5.324 -0.415 RESID 66 (S): CA 56.645 56.645 57.105 -0.460 RESID 66 (S): CB 63.823 63.823 64.272 -0.449 RESID 66 (S): H 8.938 8.938 8.633 0.305 RESID 67 (T): N 113.596 113.596 122.532 -8.936 RESID 67 (T): HA 4.649 4.649 4.463 0.186 RESID 67 (T): CA 59.216 59.216 61.604 -2.388 RESID 67 (T): CB 69.006 69.006 69.493 -0.487 RESID 67 (T): H 8.258 8.258 8.187 0.071 RESID 68 (L): N 124.151 124.151 128.007 -3.856 RESID 68 (L): HA 4.356 4.356 4.652 -0.296 RESID 68 (L): CA 55.112 55.112 52.523 2.589 RESID 68 (L): CB 42.915 42.915 40.139 2.776 RESID 68 (L): H 8.616 8.616 8.704 -0.088 RESID 69 (N): N 115.821 115.821 117.571 -1.750 RESID 69 (N): HA 4.644 4.644 4.898 -0.254 RESID 69 (N): CA 51.456 51.456 51.877 -0.421 RESID 69 (N): CB 42.306 42.306 40.617 1.689 RESID 69 (N): H 7.965 7.965 7.405 0.560 RESID 70 (Q): N 114.564 114.564 116.940 -2.376 RESID 70 (Q): HA 3.925 3.925 4.763 -0.838 RESID 70 (Q): CA 55.237 55.237 54.627 0.610 RESID 70 (Q): CB 29.006 29.006 28.592 0.414 RESID 70 (Q): H 8.287 8.287 8.561 -0.274 RESID 71 (G): N 108.006 108.006 108.971 -0.965 RESID 71 (G): CA 43.686 43.686 45.099 -1.413 RESID 71 (G): H 8.520 8.520 7.866 0.654 RESID 72 (N): N 117.785 117.785 119.210 -1.425 RESID 72 (N): HA 5.473 5.473 5.325 0.148 RESID 72 (N): CA 51.691 51.691 52.307 -0.616 RESID 72 (N): CB 39.896 39.896 40.603 -0.707 RESID 72 (N): H 8.420 8.420 8.400 0.020 RESID 73 (V): N 115.848 115.848 115.978 -0.130 RESID 73 (V): HA 4.531 4.531 4.648 -0.117 RESID 73 (V): CA 58.975 58.975 59.577 -0.602 RESID 73 (V): CB 35.179 35.179 35.437 -0.258 RESID 73 (V): H 8.990 8.990 9.124 -0.134 RESID 74 (K): N 123.195 123.195 123.308 -0.113 RESID 74 (K): HA 5.156 5.156 4.712 0.444 RESID 74 (K): CA 53.881 53.881 54.978 -1.097 RESID 74 (K): CB 33.597 33.597 33.437 0.161 RESID 74 (K): H 8.715 8.715 8.572 0.143 RESID 75 (V): N 129.522 129.522 129.169 0.353 RESID 75 (V): HA 4.542 4.542 4.661 -0.119 RESID 75 (V): CA 60.816 60.816 61.794 -0.978 RESID 75 (V): CB 32.483 32.483 33.355 -0.872 RESID 75 (V): H 8.975 8.975 8.408 0.567 RESID 76 (T): N 120.548 120.548 123.733 -3.185 RESID 76 (T): HA 5.066 5.066 4.871 0.195 RESID 76 (T): CA 59.783 59.783 60.780 -0.997 RESID 76 (T): CB 70.733 70.733 71.154 -0.421 RESID 76 (T): H 8.650 8.650 8.165 0.485 RESID 77 (A): N 126.454 126.454 127.253 -0.799 RESID 77 (A): HA 4.380 4.380 5.141 -0.761 RESID 77 (A): CA 48.430 48.430 50.699 -2.269 RESID 77 (A): CB 20.544 20.544 22.386 -1.842 RESID 77 (A): H 8.674 8.674 9.087 -0.413 RESID 78 (S): N 113.568 113.568 116.932 -3.364 RESID 78 (S): HA 5.376 5.376 4.851 0.525 RESID 78 (S): CA 56.077 56.077 58.414 -2.337 RESID 78 (S): CB 65.730 65.730 66.633 -0.903 RESID 78 (S): H 8.117 8.117 8.357 -0.240 RESID 79 (I): N 121.071 121.071 122.910 -1.839 RESID 79 (I): HA 4.141 4.141 4.486 -0.345 RESID 79 (I): CA 61.124 61.124 60.246 0.878 RESID 79 (I): CB 38.809 38.809 40.927 -2.118 RESID 79 (I): H 8.446 8.446 7.888 0.558 RESID 80 (G): N 117.157 117.157 115.409 1.748 RESID 80 (G): CA 46.006 46.006 46.505 -0.499 RESID 80 (G): H 8.899 8.899 8.691 0.208 RESID 81 (G): N 110.716 110.716 111.342 -0.626 RESID 81 (G): CA 44.378 44.378 45.160 -0.782 RESID 81 (G): H 8.742 8.742 7.960 0.782 RESID 82 (I): N 124.112 124.112 122.020 2.092 RESID 82 (I): HA 4.200 4.200 4.290 -0.090 RESID 82 (I): CA 59.033 59.033 59.870 -0.837 RESID 82 (I): CB 36.777 36.777 38.587 -1.810 RESID 82 (I): H 8.188 8.188 8.073 0.115 RESID 83 (Q): N 122.453 122.453 120.855 1.598 RESID 83 (Q): HA 5.395 5.395 4.522 0.873 RESID 83 (Q): CA 53.020 53.020 54.392 -1.372 RESID 83 (Q): CB 32.515 32.515 32.562 -0.047 RESID 83 (Q): H 8.423 8.423 8.239 0.184 RESID 84 (G): N 111.437 111.437 107.498 3.939 RESID 84 (G): CA 43.698 43.698 44.467 -0.769 RESID 84 (G): H 8.931 8.931 8.697 0.234 RESID 85 (S): N 113.877 113.877 115.303 -1.426 RESID 85 (S): HA 5.841 5.841 5.021 0.820 RESID 85 (S): CA 56.264 56.264 56.591 -0.327 RESID 85 (S): CB 66.946 66.946 66.332 0.614 RESID 85 (S): H 8.710 8.710 8.345 0.365 RESID 86 (T): N 115.389 115.389 113.947 1.442 RESID 86 (T): HA 4.772 4.772 4.701 0.071 RESID 86 (T): CA 60.313 60.313 61.470 -1.157 RESID 86 (T): CB 69.953 69.953 71.443 -1.490 RESID 86 (T): H 8.854 8.854 8.585 0.269 RESID 87 (D): N 124.623 124.623 122.321 2.302 RESID 87 (D): HA 5.436 5.436 4.870 0.566 RESID 87 (D): CA 53.796 53.796 53.503 0.293 RESID 87 (D): CB 42.010 42.010 43.138 -1.128 RESID 87 (D): H 7.953 7.953 8.423 -0.470 RESID 88 (F): N 123.577 123.577 124.309 -0.732 RESID 88 (F): HA 4.931 4.931 5.220 -0.289 RESID 88 (F): CA 56.968 56.968 56.908 0.060 RESID 88 (F): CB 42.884 42.884 43.584 -0.700 RESID 88 (F): H 9.094 9.094 8.741 0.353 RESID 89 (K): N 126.965 126.965 126.607 0.358 RESID 89 (K): HA 5.038 5.038 4.994 0.044 RESID 89 (K): CA 53.889 53.889 55.347 -1.458 RESID 89 (K): CB 34.669 34.669 35.572 -0.903 RESID 89 (K): H 7.269 7.269 8.370 -1.101 RESID 90 (V): N 126.148 126.148 128.714 -2.566 RESID 90 (V): HA 5.011 5.011 5.259 -0.248 RESID 90 (V): CA 59.547 59.547 59.221 0.327 RESID 90 (V): CB 30.948 30.948 34.679 -3.731 RESID 90 (V): H 9.086 9.086 8.753 0.333 RESID 91 (T): N 120.506 120.506 122.435 -1.929 RESID 91 (T): HA 4.568 4.568 4.755 -0.187 RESID 91 (T): CA 59.348 59.348 60.376 -1.028 RESID 91 (T): CB 68.970 68.970 71.627 -2.657 RESID 91 (T): H 8.757 8.757 8.079 0.678 N HA C CA CB H RESID 3 (A): 0.252 -0.276 ----- 0.205 -1.825 0.447 RESID 4 (A): 0.741 -0.103 ----- -1.216 0.153 -0.290 RESID 5 (L): 1.868 -0.587 ----- -1.236 -0.867 -0.088 RESID 6 (V): 4.684 -0.309 ----- -0.394 -0.941 1.114 RESID 7 (S): -0.343 -0.293 ----- -0.996 -1.716 0.077 RESID 8 (I): 2.325 -0.118 ----- -0.917 -0.670 0.195 RESID 9 (S): 0.944 -0.019 ----- -1.854 0.356 0.217 RESID 10 (V): 5.381 0.386 ----- 1.107 -0.330 0.507 RESID 11 (S): -0.427 ----- ----- ----- 1.279 1.017 RESID 12 (P): ----- 0.922 ----- -1.464 1.917 ----- RESID 13 (T): -1.460 0.384 ----- -1.203 -0.131 0.623 RESID 14 (N): -0.244 -0.281 ----- 1.064 -2.066 0.079 RESID 15 (S): -3.505 0.096 ----- -1.437 -1.577 1.693 RESID 16 (T): -0.762 -0.114 ----- -2.330 0.476 -0.277 RESID 17 (V): -1.222 -0.133 ----- 0.258 -0.359 -0.263 RESID 18 (A): -1.296 -0.299 ----- -1.095 -0.831 -0.567 RESID 19 (K): -4.000 -0.422 ----- 0.365 -0.898 -0.311 RESID 20 (G): 1.407 ----- ----- -1.361 ----- 0.097 RESID 21 (L): 2.172 -0.265 ----- -0.029 -5.662 0.277 RESID 22 (Q): -1.203 -0.064 ----- -0.352 -0.558 -0.132 RESID 23 (E): -5.740 -0.192 ----- -2.212 -0.152 -0.279 RESID 24 (N): 2.989 -0.089 ----- -0.826 0.540 0.751 RESID 25 (F): 1.194 0.086 ----- -0.463 -2.316 -0.331 RESID 26 (K): -2.678 0.673 ----- -2.520 -0.784 1.036 RESID 27 (A): -2.597 0.543 ----- -2.849 -0.731 0.491 RESID 28 (T): -1.073 -0.101 ----- -0.972 -1.728 0.735 RESID 29 (G): 2.216 ----- ----- 0.727 ----- 0.296 RESID 30 (I): -0.806 0.258 ----- -1.007 -3.478 -0.740 RESID 31 (F): 0.387 0.555 ----- -1.036 -1.177 0.008 RESID 32 (T): -2.243 0.228 ----- -0.226 -0.473 0.775 RESID 33 (D): -0.122 -0.010 ----- -1.480 -1.251 -0.474 RESID 34 (N): -0.844 0.033 ----- -0.831 0.167 0.126 RESID 35 (S): -1.244 -0.215 ----- 0.287 0.040 -0.709 RESID 36 (N): -7.646 -2.470 ----- -1.975 2.061 0.156 RESID 37 (S): -3.393 -0.067 ----- -0.180 -0.686 -0.082 RESID 38 (D): 2.766 0.020 ----- 0.765 -1.892 0.350 RESID 39 (I): -3.752 1.099 ----- -2.677 -0.596 -0.161 RESID 40 (T): 7.192 0.100 ----- ----- -0.591 0.492 RESID 41 (D): -4.790 -1.129 ----- -0.698 -1.923 -0.036 RESID 42 (Q): 0.616 0.137 ----- -0.318 3.747 0.305 RESID 43 (V): -10.678 -0.061 ----- -4.467 -1.237 -1.189 RESID 44 (T): -10.614 -0.365 ----- -0.788 -0.319 0.490 RESID 45 (W): 5.871 -0.246 ----- 1.042 -0.968 1.984 RESID 46 (D): 0.857 0.277 ----- -1.038 0.041 1.252 RESID 47 (S): -2.100 -0.059 ----- -3.748 0.853 0.094 RESID 48 (S): -0.254 -0.020 ----- -0.485 -1.445 0.084 RESID 49 (N): -0.187 0.382 ----- -1.310 -0.691 0.190 RESID 50 (T): 1.632 0.057 ----- -1.600 -3.291 0.621 RESID 51 (D): -0.220 -0.142 ----- 0.079 -2.999 -0.137 RESID 52 (I): -0.854 -0.271 ----- 0.379 -0.690 -0.399 RESID 53 (L): -4.747 -0.326 ----- 0.416 1.260 -0.190 RESID 54 (S): 6.158 0.300 ----- -1.906 -0.823 0.169 RESID 55 (I): -0.302 0.799 ----- -0.519 2.620 0.898 RESID 56 (S): -1.746 -0.144 ----- -0.239 -1.706 -0.626 RESID 57 (N): 1.019 -0.312 ----- -0.397 -0.600 0.468 RESID 58 (A): -1.286 -0.635 ----- 0.166 -2.865 0.162 RESID 59 (S): -1.562 0.304 ----- -0.430 -0.900 -0.254 RESID 60 (D): -2.304 -0.254 ----- -1.405 -1.578 0.244 RESID 61 (S): -5.042 -0.177 ----- -1.517 -1.880 0.163 RESID 62 (H): -1.120 -0.432 ----- 0.976 -2.355 -0.281 RESID 63 (G): 5.340 ----- ----- -2.184 ----- -0.132 RESID 64 (L): 1.846 -0.291 ----- 0.211 0.028 -0.544 RESID 65 (A): -15.348 1.268 ----- -3.602 2.216 1.457 RESID 66 (S): -5.256 -0.415 ----- -0.460 -0.449 0.305 RESID 67 (T): -8.936 0.186 ----- -2.388 -0.487 0.071 RESID 68 (L): -3.856 -0.296 ----- 2.589 2.776 -0.088 RESID 69 (N): -1.750 -0.254 ----- -0.421 1.689 0.560 RESID 70 (Q): -2.376 -0.838 ----- 0.610 0.414 -0.274 RESID 71 (G): -0.965 ----- ----- -1.413 ----- 0.654 RESID 72 (N): -1.425 0.148 ----- -0.616 -0.707 0.020 RESID 73 (V): -0.130 -0.117 ----- -0.602 -0.258 -0.134 RESID 74 (K): -0.113 0.444 ----- -1.097 0.161 0.143 RESID 75 (V): 0.353 -0.119 ----- -0.978 -0.872 0.567 RESID 76 (T): -3.185 0.195 ----- -0.997 -0.421 0.485 RESID 77 (A): -0.799 -0.761 ----- -2.269 -1.842 -0.413 RESID 78 (S): -3.364 0.525 ----- -2.337 -0.903 -0.240 RESID 79 (I): -1.839 -0.345 ----- 0.878 -2.118 0.558 RESID 80 (G): 1.748 ----- ----- -0.499 ----- 0.208 RESID 81 (G): -0.626 ----- ----- -0.782 ----- 0.782 RESID 82 (I): 2.092 -0.090 ----- -0.837 -1.810 0.115 RESID 83 (Q): 1.598 0.873 ----- -1.372 -0.047 0.184 RESID 84 (G): 3.939 ----- ----- -0.769 ----- 0.234 RESID 85 (S): -1.426 0.820 ----- -0.327 0.614 0.365 RESID 86 (T): 1.442 0.071 ----- -1.157 -1.490 0.269 RESID 87 (D): 2.302 0.566 ----- 0.293 -1.128 -0.470 RESID 88 (F): -0.732 -0.289 ----- 0.060 -0.700 0.353 RESID 89 (K): 0.358 0.044 ----- -1.458 -0.903 -1.101 RESID 90 (V): -2.566 -0.248 ----- 0.327 -3.731 0.333 RESID 91 (T): -1.929 -0.187 ----- -1.028 -2.657 0.678 DATA CS_STAT_INFO N RMS: 3.671 ppm Count: 88 Average Difference: 0.879 +/- 3.585 ppm DATA CS_STAT_INFO HA RMS: 0.531 ppm Count: 94 Average Difference: 0.061 +/- 0.531 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.411 ppm Count: 88 Average Difference: 0.823 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.644 ppm Count: 83 Average Difference: 0.715 +/- 1.490 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 88 Average Difference: -0.180 +/- 0.549 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.628 -0.351 RESID 2 (P): CA 61.221 61.221 62.641 -1.420 RESID 2 (P): CB 31.416 31.416 32.921 -1.505 RESID 3 (A): N 123.804 123.804 123.740 0.064 RESID 3 (A): HA 4.206 4.206 4.495 -0.289 RESID 3 (A): CA 51.395 51.395 51.398 -0.003 RESID 3 (A): CB 18.840 18.840 19.712 -0.872 RESID 3 (A): H 8.647 8.647 8.282 0.365 RESID 4 (A): N 124.059 124.059 127.452 -3.393 RESID 4 (A): HA 4.709 4.709 4.807 -0.098 RESID 4 (A): CA 50.022 50.022 50.482 -0.460 RESID 4 (A): CB 19.897 19.897 19.672 0.226 RESID 4 (A): H 8.239 8.239 8.620 -0.381 RESID 5 (L): N 124.019 124.019 122.769 1.250 RESID 5 (L): HA 3.372 3.372 4.169 -0.797 RESID 5 (L): CA 55.008 55.008 56.387 -1.379 RESID 5 (L): CB 41.242 41.242 42.243 -1.001 RESID 5 (L): H 8.560 8.560 8.755 -0.195 RESID 6 (V): N 123.356 123.356 116.629 6.727 RESID 6 (V): HA 4.097 4.097 4.227 -0.130 RESID 6 (V): CA 62.340 62.340 62.779 -0.439 RESID 6 (V): CB 32.948 32.948 33.894 -0.946 RESID 6 (V): H 9.119 9.119 8.013 1.106 RESID 7 (S): N 112.134 112.134 112.842 -0.708 RESID 7 (S): HA 4.445 4.445 4.801 -0.356 RESID 7 (S): CA 56.349 56.349 57.428 -1.079 RESID 7 (S): CB 64.361 64.361 66.507 -2.146 RESID 7 (S): H 7.680 7.680 7.694 -0.014 RESID 8 (I): N 118.674 118.674 115.720 2.954 RESID 8 (I): HA 4.673 4.673 4.898 -0.225 RESID 8 (I): CA 59.146 59.146 60.118 -0.972 RESID 8 (I): CB 41.674 41.674 42.422 -0.748 RESID 8 (I): H 8.354 8.354 8.189 0.165 RESID 9 (S): N 121.318 121.318 121.013 0.305 RESID 9 (S): HA 4.863 4.863 4.900 -0.037 RESID 9 (S): CA 55.381 55.381 57.821 -2.440 RESID 9 (S): CB 64.243 64.243 63.699 0.544 RESID 9 (S): H 9.028 9.028 8.676 0.352 RESID 10 (V): N 127.509 127.509 120.674 6.835 RESID 10 (V): HA 5.050 5.050 4.800 0.250 RESID 10 (V): CA 60.912 60.912 59.939 0.973 RESID 10 (V): CB 33.387 33.387 33.703 -0.316 RESID 10 (V): H 8.911 8.911 8.363 0.548 RESID 11 (S): N 121.861 121.861 122.357 -0.496 RESID 11 (S): CB 64.373 64.373 63.657 0.716 RESID 11 (S): H 9.205 9.205 8.190 1.015 RESID 12 (P): HA 4.704 4.704 4.195 0.509 RESID 12 (P): CA 60.899 60.899 62.304 -1.405 RESID 12 (P): CB 34.089 34.089 32.614 1.475 RESID 13 (T): N 116.138 116.138 117.336 -1.198 RESID 13 (T): HA 4.770 4.770 4.418 0.352 RESID 13 (T): CA 60.153 60.153 61.617 -1.464 RESID 13 (T): CB 69.426 69.426 70.271 -0.845 RESID 13 (T): H 8.679 8.679 8.399 0.280 RESID 14 (N): N 124.457 124.457 124.970 -0.513 RESID 14 (N): HA 4.695 4.695 4.961 -0.266 RESID 14 (N): CA 53.128 53.128 52.119 1.009 RESID 14 (N): CB 36.593 36.593 39.270 -2.678 RESID 14 (N): H 8.710 8.710 8.607 0.103 RESID 15 (S): N 113.673 113.673 118.435 -4.762 RESID 15 (S): HA 4.648 4.648 4.602 0.046 RESID 15 (S): CA 55.644 55.644 57.313 -1.669 RESID 15 (S): CB 63.953 63.953 65.278 -1.325 RESID 15 (S): H 9.127 9.127 7.500 1.627 RESID 16 (T): N 113.579 113.579 112.826 0.753 RESID 16 (T): HA 4.976 4.976 5.091 -0.115 RESID 16 (T): CA 58.445 58.445 60.930 -2.485 RESID 16 (T): CB 70.534 70.534 70.309 0.225 RESID 16 (T): H 7.962 7.962 8.193 -0.231 RESID 17 (V): N 121.479 121.479 122.889 -1.410 RESID 17 (V): HA 4.320 4.320 4.410 -0.090 RESID 17 (V): CA 59.937 59.937 59.393 0.544 RESID 17 (V): CB 35.404 35.404 35.958 -0.554 RESID 17 (V): H 7.969 7.969 8.221 -0.252 RESID 18 (A): N 126.014 126.014 127.690 -1.676 RESID 18 (A): HA 4.175 4.175 4.349 -0.174 RESID 18 (A): CA 50.963 50.963 51.711 -0.748 RESID 18 (A): CB 18.922 18.922 19.710 -0.788 RESID 18 (A): H 7.756 7.756 8.202 -0.446 RESID 19 (K): N 119.741 119.741 122.961 -3.220 RESID 19 (K): HA 3.487 3.487 3.911 -0.424 RESID 19 (K): CA 57.772 57.772 57.296 0.476 RESID 19 (K): CB 31.602 31.602 32.566 -0.964 RESID 19 (K): H 7.893 7.893 8.335 -0.442 RESID 20 (G): N 116.709 116.709 114.153 2.556 RESID 20 (G): CA 43.763 43.763 45.094 -1.331 RESID 20 (G): H 8.615 8.615 8.320 0.295 RESID 21 (L): N 123.004 123.004 123.899 -0.895 RESID 21 (L): HA 4.588 4.588 4.695 -0.107 RESID 21 (L): CA 53.365 53.365 54.044 -0.679 RESID 21 (L): CB 40.962 40.962 45.944 -4.982 RESID 21 (L): H 8.013 8.013 7.882 0.131 RESID 22 (Q): N 117.504 117.504 117.117 0.387 RESID 22 (Q): HA 5.128 5.128 5.082 0.046 RESID 22 (Q): CA 53.669 53.669 55.144 -1.475 RESID 22 (Q): CB 30.914 30.914 32.005 -1.091 RESID 22 (Q): H 8.223 8.223 8.381 -0.158 RESID 23 (E): N 118.125 118.125 123.189 -5.064 RESID 23 (E): HA 4.563 4.563 4.687 -0.124 RESID 23 (E): CA 52.867 52.867 54.851 -1.984 RESID 23 (E): CB 32.874 32.874 32.987 -0.113 RESID 23 (E): H 8.188 8.188 8.634 -0.446 RESID 24 (N): N 125.841 125.841 124.656 1.185 RESID 24 (N): HA 4.778 4.778 4.678 0.100 RESID 24 (N): CA 52.511 52.511 53.701 -1.190 RESID 24 (N): CB 39.746 39.746 39.342 0.404 RESID 24 (N): H 9.391 9.391 8.631 0.760 RESID 25 (F): N 122.823 122.823 121.673 1.150 RESID 25 (F): HA 4.651 4.651 4.538 0.113 RESID 25 (F): CA 57.123 57.123 57.596 -0.473 RESID 25 (F): CB 39.059 39.059 42.117 -3.058 RESID 25 (F): H 8.062 8.062 8.173 -0.111 RESID 26 (K): N 119.114 119.114 122.982 -3.868 RESID 26 (K): HA 5.244 5.244 4.576 0.668 RESID 26 (K): CA 52.976 52.976 55.964 -2.988 RESID 26 (K): CB 34.661 34.661 35.318 -0.657 RESID 26 (K): H 9.255 9.255 7.787 1.468 RESID 27 (A): N 125.586 125.586 127.714 -2.128 RESID 27 (A): HA 5.262 5.262 4.991 0.271 RESID 27 (A): CA 48.817 48.817 50.872 -2.055 RESID 27 (A): CB 21.160 21.160 22.313 -1.153 RESID 27 (A): H 9.120 9.120 8.707 0.413 RESID 28 (T): N 120.627 120.627 119.322 1.305 RESID 28 (T): HA 4.837 4.837 4.776 0.061 RESID 28 (T): CA 60.566 60.566 60.678 -0.112 RESID 28 (T): CB 69.478 69.478 70.287 -0.809 RESID 28 (T): H 9.062 9.062 8.347 0.715 RESID 29 (G): N 115.788 115.788 113.488 2.300 RESID 29 (G): CA 44.316 44.316 43.820 0.496 RESID 29 (G): H 9.663 9.663 9.394 0.269 RESID 30 (I): N 123.085 123.085 123.889 -0.804 RESID 30 (I): HA 4.778 4.778 4.529 0.249 RESID 30 (I): CA 59.388 59.388 58.680 0.708 RESID 30 (I): CB 36.883 36.883 39.887 -3.004 RESID 30 (I): H 7.914 7.914 8.834 -0.920 RESID 31 (F): N 125.209 125.209 123.009 2.200 RESID 31 (F): HA 5.370 5.370 4.764 0.606 RESID 31 (F): CA 56.487 56.487 57.069 -0.582 RESID 31 (F): CB 41.153 41.153 42.735 -1.582 RESID 31 (F): H 8.316 8.316 8.564 -0.248 RESID 32 (T): N 113.843 113.843 116.308 -2.465 RESID 32 (T): HA 4.404 4.404 4.178 0.226 RESID 32 (T): CA 64.157 64.157 64.499 -0.341 RESID 32 (T): CB 68.540 68.540 68.814 -0.274 RESID 32 (T): H 9.335 9.335 8.898 0.437 RESID 33 (D): N 118.800 118.800 120.146 -1.346 RESID 33 (D): HA 4.621 4.621 4.713 -0.092 RESID 33 (D): CA 51.963 51.963 53.562 -1.599 RESID 33 (D): CB 38.494 38.494 40.465 -1.971 RESID 33 (D): H 7.689 7.689 8.409 -0.720 RESID 34 (N): N 112.995 112.995 113.556 -0.561 RESID 34 (N): HA 4.348 4.348 4.402 -0.054 RESID 34 (N): CA 54.346 54.346 54.673 -0.327 RESID 34 (N): CB 36.490 36.490 36.783 -0.293 RESID 34 (N): H 8.370 8.370 7.971 0.399 RESID 35 (S): N 115.545 115.545 115.214 0.331 RESID 35 (S): HA 4.413 4.413 4.697 -0.284 RESID 35 (S): CA 57.882 57.882 56.954 0.928 RESID 35 (S): CB 63.770 63.770 64.028 -0.259 RESID 35 (S): H 7.990 7.990 8.030 -0.040 RESID 36 (N): N 116.053 116.053 126.709 -10.656 RESID 36 (N): HA 2.890 2.890 5.538 -2.648 RESID 36 (N): CA 50.674 50.674 53.242 -2.568 RESID 36 (N): CB 41.799 41.799 40.033 1.766 RESID 36 (N): H 8.518 8.518 8.671 -0.153 RESID 37 (S): N 113.191 113.191 115.844 -2.653 RESID 37 (S): HA 4.715 4.715 4.868 -0.153 RESID 37 (S): CA 56.801 56.801 57.083 -0.282 RESID 37 (S): CB 64.872 64.872 65.755 -0.883 RESID 37 (S): H 8.667 8.667 8.851 -0.184 RESID 38 (D): N 123.962 123.962 121.582 2.380 RESID 38 (D): HA 4.987 4.987 4.938 0.049 RESID 38 (D): CA 54.201 54.201 53.907 0.294 RESID 38 (D): CB 39.929 39.929 42.370 -2.441 RESID 38 (D): H 8.848 8.848 8.507 0.341 RESID 39 (I): N 121.216 121.216 125.445 -4.229 RESID 39 (I): HA 4.871 4.871 3.774 1.097 RESID 39 (I): CA 59.707 59.707 62.178 -2.471 RESID 39 (I): CB 37.086 37.086 37.732 -0.646 RESID 39 (I): H 8.815 8.815 8.423 0.392 RESID 40 (T): N 122.867 122.867 114.605 8.262 RESID 40 (T): HA 4.288 4.288 4.188 0.100 RESID 40 (T): CB 68.527 68.527 69.153 -0.626 RESID 40 (T): H 8.679 8.679 8.067 0.612 RESID 41 (D): N 114.081 114.081 119.023 -4.942 RESID 41 (D): HA 3.698 3.698 4.844 -1.146 RESID 41 (D): CA 53.478 53.478 54.222 -0.744 RESID 41 (D): CB 38.718 38.718 40.722 -2.004 RESID 41 (D): H 8.539 8.539 8.556 -0.017 RESID 42 (Q): N 117.087 117.087 116.709 0.378 RESID 42 (Q): HA 4.151 4.151 3.884 0.267 RESID 42 (Q): CA 55.536 55.536 56.023 -0.487 RESID 42 (Q): CB 30.216 30.216 27.213 3.003 RESID 42 (Q): H 7.718 7.718 7.357 0.361 RESID 43 (V): N 109.916 109.916 122.863 -12.947 RESID 43 (V): HA 4.089 4.089 4.362 -0.273 RESID 43 (V): CA 58.840 58.840 62.347 -3.507 RESID 43 (V): CB 31.273 31.273 32.375 -1.102 RESID 43 (V): H 6.902 6.902 8.265 -1.363 RESID 44 (T): N 116.272 116.272 124.340 -8.068 RESID 44 (T): HA 4.315 4.315 4.263 0.052 RESID 44 (T): CA 61.651 61.651 61.831 -0.180 RESID 44 (T): CB 68.890 68.890 68.964 -0.074 RESID 44 (T): H 8.787 8.787 8.256 0.531 RESID 45 (W): N 132.098 132.098 126.652 5.446 RESID 45 (W): HA 5.245 5.245 4.975 0.270 RESID 45 (W): CA 55.387 55.387 53.952 1.435 RESID 45 (W): CB 30.077 30.077 30.614 -0.537 RESID 45 (W): H 10.351 10.351 8.160 2.191 RESID 46 (D): N 121.897 121.897 121.641 0.256 RESID 46 (D): HA 4.857 4.857 4.862 -0.005 RESID 46 (D): CA 52.797 52.797 53.430 -0.633 RESID 46 (D): CB 45.075 45.075 43.133 1.942 RESID 46 (D): H 9.471 9.471 8.203 1.268 RESID 47 (S): N 113.805 113.805 116.806 -3.001 RESID 47 (S): HA 5.043 5.043 5.322 -0.279 RESID 47 (S): CA 53.059 53.059 56.309 -3.250 RESID 47 (S): CB 64.880 64.880 66.484 -1.604 RESID 47 (S): H 8.502 8.502 8.281 0.221 RESID 48 (S): N 119.614 119.614 118.797 0.817 RESID 48 (S): HA 4.264 4.264 4.210 0.054 RESID 48 (S): CA 59.404 59.404 59.896 -0.492 RESID 48 (S): CB 62.026 62.026 63.577 -1.551 RESID 48 (S): H 8.517 8.517 8.325 0.192 RESID 49 (N): N 118.260 118.260 115.263 2.997 RESID 49 (N): HA 4.898 4.898 4.499 0.399 RESID 49 (N): CA 52.841 52.841 53.929 -1.088 RESID 49 (N): CB 37.720 37.720 38.405 -0.685 RESID 49 (N): H 7.816 7.816 7.769 0.047 RESID 50 (T): N 119.288 119.288 117.112 2.176 RESID 50 (T): HA 4.541 4.541 4.372 0.169 RESID 50 (T): CA 62.137 62.137 63.415 -1.278 RESID 50 (T): CB 67.100 67.100 69.786 -2.686 RESID 50 (T): H 9.049 9.049 8.438 0.611 RESID 51 (D): N 118.825 118.825 119.695 -0.870 RESID 51 (D): HA 4.586 4.586 4.840 -0.254 RESID 51 (D): CA 54.690 54.690 54.010 0.680 RESID 51 (D): CB 39.658 39.658 43.150 -3.492 RESID 51 (D): H 8.251 8.251 7.936 0.315 RESID 52 (I): N 118.411 118.411 119.774 -1.363 RESID 52 (I): HA 3.925 3.925 4.158 -0.233 RESID 52 (I): CA 61.681 61.681 61.701 -0.020 RESID 52 (I): CB 38.896 38.896 39.762 -0.866 RESID 52 (I): H 7.169 7.169 7.520 -0.351 RESID 53 (L): N 120.126 120.126 125.711 -5.585 RESID 53 (L): HA 5.021 5.021 4.996 0.025 RESID 53 (L): CA 53.281 53.281 53.402 -0.121 RESID 53 (L): CB 46.405 46.405 44.683 1.722 RESID 53 (L): H 7.876 7.876 8.042 -0.166 RESID 54 (S): N 122.252 122.252 115.933 6.319 RESID 54 (S): HA 4.959 4.959 4.775 0.184 RESID 54 (S): CA 54.724 54.724 56.846 -2.122 RESID 54 (S): CB 64.417 64.417 66.656 -2.239 RESID 54 (S): H 8.650 8.650 8.671 -0.021 RESID 55 (I): N 123.973 123.973 124.295 -0.322 RESID 55 (I): HA 4.901 4.901 4.527 0.374 RESID 55 (I): CA 58.868 58.868 59.229 -0.361 RESID 55 (I): CB 41.418 41.418 38.925 2.494 RESID 55 (I): H 9.081 9.081 8.568 0.513 RESID 56 (S): N 119.540 119.540 122.822 -3.282 RESID 56 (S): HA 4.387 4.387 4.790 -0.403 RESID 56 (S): CA 56.626 56.626 57.320 -0.694 RESID 56 (S): CB 63.106 63.106 64.858 -1.752 RESID 56 (S): H 7.905 7.905 8.903 -0.998 RESID 57 (N): N 124.207 124.207 123.957 0.250 RESID 57 (N): HA 5.019 5.019 5.046 -0.027 RESID 57 (N): CA 52.469 52.469 51.633 0.836 RESID 57 (N): CB 40.090 40.090 38.458 1.632 RESID 57 (N): H 8.945 8.945 8.735 0.210 RESID 58 (A): N 124.301 124.301 125.456 -1.155 RESID 58 (A): HA 4.133 4.133 4.248 -0.115 RESID 58 (A): CA 51.287 51.287 52.436 -1.149 RESID 58 (A): CB 18.354 18.354 19.816 -1.462 RESID 58 (A): H 8.150 8.150 8.358 -0.208 RESID 59 (S): N 113.299 113.299 116.036 -2.737 RESID 59 (S): HA 4.698 4.698 4.139 0.559 RESID 59 (S): CA 60.003 60.003 60.216 -0.213 RESID 59 (S): CB 62.574 62.574 63.456 -0.882 RESID 59 (S): H 8.377 8.377 8.462 -0.085 RESID 60 (D): N 116.275 116.275 121.517 -5.242 RESID 60 (D): HA 4.661 4.661 4.561 0.100 RESID 60 (D): CA 52.769 52.769 56.318 -3.549 RESID 60 (D): CB 39.712 39.712 41.144 -1.432 RESID 60 (D): H 8.311 8.311 8.591 -0.280 RESID 61 (S): N 112.650 112.650 110.784 1.866 RESID 61 (S): HA 4.630 4.630 4.450 0.180 RESID 61 (S): CA 56.180 56.180 58.519 -2.339 RESID 61 (S): CB 61.843 61.843 63.913 -2.070 RESID 61 (S): H 7.588 7.588 8.070 -0.483 RESID 62 (H): N 119.790 119.790 123.021 -3.231 RESID 62 (H): HA 4.047 4.047 4.892 -0.845 RESID 62 (H): CA 56.919 56.919 57.164 -0.245 RESID 62 (H): CB 27.524 27.524 30.484 -2.960 RESID 62 (H): H 8.029 8.029 8.338 -0.309 RESID 63 (G): N 113.301 113.301 109.344 3.957 RESID 63 (G): CA 43.653 43.653 44.479 -0.826 RESID 63 (G): H 8.733 8.733 8.285 0.448 RESID 64 (L): N 120.664 120.664 113.091 7.573 RESID 64 (L): HA 4.386 4.386 4.886 -0.500 RESID 64 (L): CA 54.893 54.893 55.057 -0.164 RESID 64 (L): CB 41.463 41.463 45.431 -3.967 RESID 64 (L): H 7.679 7.679 8.640 -0.961 RESID 65 (A): N 108.346 108.346 121.947 -13.601 RESID 65 (A): HA 5.402 5.402 4.745 0.657 RESID 65 (A): CA 49.267 49.267 50.638 -1.371 RESID 65 (A): CB 21.555 21.555 21.013 0.542 RESID 65 (A): H 9.874 9.874 8.453 1.421 RESID 66 (S): N 115.951 115.951 120.408 -4.457 RESID 66 (S): HA 4.909 4.909 5.440 -0.531 RESID 66 (S): CA 56.645 56.645 56.427 0.218 RESID 66 (S): CB 63.823 63.823 65.170 -1.347 RESID 66 (S): H 8.938 8.938 8.628 0.310 RESID 67 (T): N 113.596 113.596 119.879 -6.283 RESID 67 (T): HA 4.649 4.649 4.620 0.029 RESID 67 (T): CA 59.216 59.216 61.129 -1.913 RESID 67 (T): CB 69.006 69.006 70.058 -1.052 RESID 67 (T): H 8.258 8.258 8.162 0.096 RESID 68 (L): N 124.151 124.151 124.015 0.136 RESID 68 (L): HA 4.356 4.356 4.624 -0.268 RESID 68 (L): CA 55.112 55.112 54.111 1.001 RESID 68 (L): CB 42.915 42.915 41.590 1.325 RESID 68 (L): H 8.616 8.616 8.185 0.431 RESID 69 (N): N 115.821 115.821 115.651 0.170 RESID 69 (N): HA 4.644 4.644 4.797 -0.153 RESID 69 (N): CA 51.456 51.456 51.228 0.228 RESID 69 (N): CB 42.306 42.306 40.257 2.049 RESID 69 (N): H 7.965 7.965 7.525 0.440 RESID 70 (Q): N 114.564 114.564 117.810 -3.246 RESID 70 (Q): HA 3.925 3.925 4.691 -0.766 RESID 70 (Q): CA 55.237 55.237 55.142 0.095 RESID 70 (Q): CB 29.006 29.006 29.081 -0.074 RESID 70 (Q): H 8.287 8.287 8.628 -0.341 RESID 71 (G): N 108.006 108.006 108.359 -0.353 RESID 71 (G): CA 43.686 43.686 45.542 -1.856 RESID 71 (G): H 8.520 8.520 8.201 0.319 RESID 72 (N): N 117.785 117.785 119.311 -1.526 RESID 72 (N): HA 5.473 5.473 5.234 0.239 RESID 72 (N): CA 51.691 51.691 52.640 -0.949 RESID 72 (N): CB 39.896 39.896 40.643 -0.747 RESID 72 (N): H 8.420 8.420 8.416 0.004 RESID 73 (V): N 115.848 115.848 122.571 -6.723 RESID 73 (V): HA 4.531 4.531 4.389 0.142 RESID 73 (V): CA 58.975 58.975 60.550 -1.575 RESID 73 (V): CB 35.179 35.179 35.428 -0.249 RESID 73 (V): H 8.990 8.990 9.179 -0.189 RESID 74 (K): N 123.195 123.195 125.297 -2.102 RESID 74 (K): HA 5.156 5.156 4.639 0.517 RESID 74 (K): CA 53.881 53.881 55.104 -1.223 RESID 74 (K): CB 33.597 33.597 33.042 0.555 RESID 74 (K): H 8.715 8.715 8.617 0.098 RESID 75 (V): N 129.522 129.522 129.639 -0.117 RESID 75 (V): HA 4.542 4.542 4.667 -0.125 RESID 75 (V): CA 60.816 60.816 61.421 -0.605 RESID 75 (V): CB 32.483 32.483 32.656 -0.173 RESID 75 (V): H 8.975 8.975 8.209 0.766 RESID 76 (T): N 120.548 120.548 123.601 -3.053 RESID 76 (T): HA 5.066 5.066 4.851 0.215 RESID 76 (T): CA 59.783 59.783 61.148 -1.365 RESID 76 (T): CB 70.733 70.733 71.591 -0.858 RESID 76 (T): H 8.650 8.650 8.455 0.195 RESID 77 (A): N 126.454 126.454 127.810 -1.356 RESID 77 (A): HA 4.380 4.380 5.556 -1.176 RESID 77 (A): CA 48.430 48.430 49.930 -1.500 RESID 77 (A): CB 20.544 20.544 22.444 -1.900 RESID 77 (A): H 8.674 8.674 8.892 -0.218 RESID 78 (S): N 113.568 113.568 117.626 -4.058 RESID 78 (S): HA 5.376 5.376 4.908 0.468 RESID 78 (S): CA 56.077 56.077 57.919 -1.842 RESID 78 (S): CB 65.730 65.730 66.254 -0.524 RESID 78 (S): H 8.117 8.117 8.256 -0.139 RESID 79 (I): N 121.071 121.071 124.660 -3.589 RESID 79 (I): HA 4.141 4.141 4.461 -0.320 RESID 79 (I): CA 61.124 61.124 59.886 1.238 RESID 79 (I): CB 38.809 38.809 41.207 -2.398 RESID 79 (I): H 8.446 8.446 7.753 0.693 RESID 80 (G): N 117.157 117.157 115.818 1.339 RESID 80 (G): CA 46.006 46.006 46.722 -0.716 RESID 80 (G): H 8.899 8.899 8.791 0.108 RESID 81 (G): N 110.716 110.716 110.647 0.069 RESID 81 (G): CA 44.378 44.378 45.052 -0.674 RESID 81 (G): H 8.742 8.742 8.200 0.542 RESID 82 (I): N 124.112 124.112 122.060 2.052 RESID 82 (I): HA 4.200 4.200 4.248 -0.048 RESID 82 (I): CA 59.033 59.033 60.350 -1.317 RESID 82 (I): CB 36.777 36.777 37.926 -1.149 RESID 82 (I): H 8.188 8.188 7.904 0.284 RESID 83 (Q): N 122.453 122.453 122.205 0.248 RESID 83 (Q): HA 5.395 5.395 4.581 0.814 RESID 83 (Q): CA 53.020 53.020 54.138 -1.118 RESID 83 (Q): CB 32.515 32.515 32.781 -0.266 RESID 83 (Q): H 8.423 8.423 8.122 0.301 RESID 84 (G): N 111.437 111.437 108.079 3.358 RESID 84 (G): CA 43.698 43.698 43.835 -0.137 RESID 84 (G): H 8.931 8.931 9.070 -0.139 RESID 85 (S): N 113.877 113.877 115.320 -1.443 RESID 85 (S): HA 5.841 5.841 5.022 0.819 RESID 85 (S): CA 56.264 56.264 57.091 -0.827 RESID 85 (S): CB 66.946 66.946 66.306 0.640 RESID 85 (S): H 8.710 8.710 8.392 0.318 RESID 86 (T): N 115.389 115.389 113.937 1.452 RESID 86 (T): HA 4.772 4.772 4.689 0.083 RESID 86 (T): CA 60.313 60.313 61.479 -1.166 RESID 86 (T): CB 69.953 69.953 71.675 -1.722 RESID 86 (T): H 8.854 8.854 8.657 0.197 RESID 87 (D): N 124.623 124.623 122.613 2.010 RESID 87 (D): HA 5.436 5.436 4.889 0.547 RESID 87 (D): CA 53.796 53.796 53.404 0.392 RESID 87 (D): CB 42.010 42.010 43.118 -1.108 RESID 87 (D): H 7.953 7.953 8.386 -0.433 RESID 88 (F): N 123.577 123.577 124.635 -1.058 RESID 88 (F): HA 4.931 4.931 5.218 -0.287 RESID 88 (F): CA 56.968 56.968 56.694 0.274 RESID 88 (F): CB 42.884 42.884 43.299 -0.415 RESID 88 (F): H 9.094 9.094 8.629 0.465 RESID 89 (K): N 126.965 126.965 125.231 1.734 RESID 89 (K): HA 5.038 5.038 5.012 0.026 RESID 89 (K): CA 53.889 53.889 55.303 -1.415 RESID 89 (K): CB 34.669 34.669 35.565 -0.896 RESID 89 (K): H 7.269 7.269 8.317 -1.048 RESID 90 (V): N 126.148 126.148 127.486 -1.338 RESID 90 (V): HA 5.011 5.011 5.169 -0.158 RESID 90 (V): CA 59.547 59.547 59.518 0.029 RESID 90 (V): CB 30.948 30.948 34.919 -3.971 RESID 90 (V): H 9.086 9.086 8.723 0.363 RESID 91 (T): N 120.506 120.506 118.876 1.630 RESID 91 (T): HA 4.568 4.568 4.698 -0.130 RESID 91 (T): CA 59.348 59.348 59.286 0.062 RESID 91 (T): CB 68.970 68.970 71.701 -2.732 RESID 91 (T): H 8.757 8.757 7.900 0.857 N HA C CA CB H RESID 3 (A): 0.064 -0.289 ----- -0.003 -0.872 0.365 RESID 4 (A): -3.393 -0.098 ----- -0.460 0.226 -0.381 RESID 5 (L): 1.250 -0.797 ----- -1.379 -1.001 -0.195 RESID 6 (V): 6.727 -0.130 ----- -0.439 -0.946 1.106 RESID 7 (S): -0.708 -0.356 ----- -1.079 -2.146 -0.014 RESID 8 (I): 2.954 -0.225 ----- -0.972 -0.748 0.165 RESID 9 (S): 0.305 -0.037 ----- -2.440 0.544 0.352 RESID 10 (V): 6.835 0.250 ----- 0.973 -0.316 0.548 RESID 11 (S): -0.496 ----- ----- ----- 0.716 1.015 RESID 12 (P): ----- 0.509 ----- -1.405 1.475 ----- RESID 13 (T): -1.198 0.352 ----- -1.464 -0.845 0.280 RESID 14 (N): -0.513 -0.266 ----- 1.009 -2.678 0.103 RESID 15 (S): -4.762 0.046 ----- -1.669 -1.325 1.627 RESID 16 (T): 0.753 -0.115 ----- -2.485 0.225 -0.231 RESID 17 (V): -1.410 -0.090 ----- 0.544 -0.554 -0.252 RESID 18 (A): -1.676 -0.174 ----- -0.748 -0.788 -0.446 RESID 19 (K): -3.220 -0.424 ----- 0.476 -0.964 -0.442 RESID 20 (G): 2.556 ----- ----- -1.331 ----- 0.295 RESID 21 (L): -0.895 -0.107 ----- -0.679 -4.982 0.131 RESID 22 (Q): 0.387 0.046 ----- -1.475 -1.091 -0.158 RESID 23 (E): -5.064 -0.124 ----- -1.984 -0.113 -0.446 RESID 24 (N): 1.185 0.100 ----- -1.190 0.404 0.760 RESID 25 (F): 1.150 0.113 ----- -0.473 -3.058 -0.111 RESID 26 (K): -3.868 0.668 ----- -2.988 -0.657 1.468 RESID 27 (A): -2.128 0.271 ----- -2.055 -1.153 0.413 RESID 28 (T): 1.305 0.061 ----- -0.112 -0.809 0.715 RESID 29 (G): 2.300 ----- ----- 0.496 ----- 0.269 RESID 30 (I): -0.804 0.249 ----- 0.708 -3.004 -0.920 RESID 31 (F): 2.200 0.606 ----- -0.582 -1.582 -0.248 RESID 32 (T): -2.465 0.226 ----- -0.341 -0.274 0.437 RESID 33 (D): -1.346 -0.092 ----- -1.599 -1.971 -0.720 RESID 34 (N): -0.561 -0.054 ----- -0.327 -0.293 0.399 RESID 35 (S): 0.331 -0.284 ----- 0.928 -0.259 -0.040 RESID 36 (N): -10.656 -2.648 ----- -2.568 1.766 -0.153 RESID 37 (S): -2.653 -0.153 ----- -0.282 -0.883 -0.184 RESID 38 (D): 2.380 0.049 ----- 0.294 -2.441 0.341 RESID 39 (I): -4.229 1.097 ----- -2.471 -0.646 0.392 RESID 40 (T): 8.262 0.100 ----- ----- -0.626 0.612 RESID 41 (D): -4.942 -1.146 ----- -0.744 -2.004 -0.017 RESID 42 (Q): 0.378 0.267 ----- -0.487 3.003 0.361 RESID 43 (V): -12.947 -0.273 ----- -3.507 -1.102 -1.363 RESID 44 (T): -8.068 0.052 ----- -0.180 -0.074 0.531 RESID 45 (W): 5.446 0.270 ----- 1.435 -0.537 2.191 RESID 46 (D): 0.256 -0.005 ----- -0.633 1.942 1.268 RESID 47 (S): -3.001 -0.279 ----- -3.250 -1.604 0.221 RESID 48 (S): 0.817 0.054 ----- -0.492 -1.551 0.192 RESID 49 (N): 2.997 0.399 ----- -1.088 -0.685 0.047 RESID 50 (T): 2.176 0.169 ----- -1.278 -2.686 0.611 RESID 51 (D): -0.870 -0.254 ----- 0.680 -3.492 0.315 RESID 52 (I): -1.363 -0.233 ----- -0.020 -0.866 -0.351 RESID 53 (L): -5.585 0.025 ----- -0.121 1.722 -0.166 RESID 54 (S): 6.319 0.184 ----- -2.122 -2.239 -0.021 RESID 55 (I): -0.322 0.374 ----- -0.361 2.494 0.513 RESID 56 (S): -3.282 -0.403 ----- -0.694 -1.752 -0.998 RESID 57 (N): 0.250 -0.027 ----- 0.836 1.632 0.210 RESID 58 (A): -1.155 -0.115 ----- -1.149 -1.462 -0.208 RESID 59 (S): -2.737 0.559 ----- -0.213 -0.882 -0.085 RESID 60 (D): -5.242 0.100 ----- -3.549 -1.432 -0.280 RESID 61 (S): 1.866 0.180 ----- -2.339 -2.070 -0.483 RESID 62 (H): -3.231 -0.845 ----- -0.245 -2.960 -0.309 RESID 63 (G): 3.957 ----- ----- -0.826 ----- 0.448 RESID 64 (L): 7.573 -0.500 ----- -0.164 -3.967 -0.961 RESID 65 (A): -13.601 0.657 ----- -1.371 0.542 1.421 RESID 66 (S): -4.457 -0.531 ----- 0.218 -1.347 0.310 RESID 67 (T): -6.283 0.029 ----- -1.913 -1.052 0.096 RESID 68 (L): 0.136 -0.268 ----- 1.001 1.325 0.431 RESID 69 (N): 0.170 -0.153 ----- 0.228 2.049 0.440 RESID 70 (Q): -3.246 -0.766 ----- 0.095 -0.074 -0.341 RESID 71 (G): -0.353 ----- ----- -1.856 ----- 0.319 RESID 72 (N): -1.526 0.239 ----- -0.949 -0.747 0.004 RESID 73 (V): -6.723 0.142 ----- -1.575 -0.249 -0.189 RESID 74 (K): -2.102 0.517 ----- -1.223 0.555 0.098 RESID 75 (V): -0.117 -0.125 ----- -0.605 -0.173 0.766 RESID 76 (T): -3.053 0.215 ----- -1.365 -0.858 0.195 RESID 77 (A): -1.356 -1.176 ----- -1.500 -1.900 -0.218 RESID 78 (S): -4.058 0.468 ----- -1.842 -0.524 -0.139 RESID 79 (I): -3.589 -0.320 ----- 1.238 -2.398 0.693 RESID 80 (G): 1.339 ----- ----- -0.716 ----- 0.108 RESID 81 (G): 0.069 ----- ----- -0.674 ----- 0.542 RESID 82 (I): 2.052 -0.048 ----- -1.317 -1.149 0.284 RESID 83 (Q): 0.248 0.814 ----- -1.118 -0.266 0.301 RESID 84 (G): 3.358 ----- ----- -0.137 ----- -0.139 RESID 85 (S): -1.443 0.819 ----- -0.827 0.640 0.318 RESID 86 (T): 1.452 0.083 ----- -1.166 -1.722 0.197 RESID 87 (D): 2.010 0.547 ----- 0.392 -1.108 -0.433 RESID 88 (F): -1.058 -0.287 ----- 0.274 -0.415 0.465 RESID 89 (K): 1.734 0.026 ----- -1.415 -0.896 -1.048 RESID 90 (V): -1.338 -0.158 ----- 0.029 -3.971 0.363 RESID 91 (T): 1.630 -0.130 ----- 0.062 -2.732 0.857 DATA CS_STAT_INFO N RMS: 3.907 ppm Count: 88 Average Difference: 0.817 +/- 3.842 ppm DATA CS_STAT_INFO HA RMS: 0.539 ppm Count: 94 Average Difference: 0.067 +/- 0.538 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.338 ppm Count: 88 Average Difference: 0.790 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.691 ppm Count: 83 Average Difference: 0.846 +/- 1.473 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 88 Average Difference: -0.162 +/- 0.582 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.548 -0.271 RESID 2 (P): CA 61.221 61.221 63.084 -1.863 RESID 2 (P): CB 31.416 31.416 32.894 -1.478 RESID 3 (A): N 123.804 123.804 125.825 -2.021 RESID 3 (A): HA 4.206 4.206 4.247 -0.041 RESID 3 (A): CA 51.395 51.395 52.487 -1.092 RESID 3 (A): CB 18.840 18.840 19.695 -0.855 RESID 3 (A): H 8.647 8.647 8.178 0.469 RESID 4 (A): N 124.059 124.059 122.419 1.640 RESID 4 (A): HA 4.709 4.709 4.386 0.323 RESID 4 (A): CA 50.022 50.022 52.453 -2.431 RESID 4 (A): CB 19.897 19.897 17.288 2.609 RESID 4 (A): H 8.239 8.239 7.977 0.262 RESID 5 (L): N 124.019 124.019 124.716 -0.697 RESID 5 (L): HA 3.372 3.372 4.652 -1.280 RESID 5 (L): CA 55.008 55.008 54.949 0.059 RESID 5 (L): CB 41.242 41.242 42.162 -0.920 RESID 5 (L): H 8.560 8.560 8.327 0.233 RESID 6 (V): N 123.356 123.356 122.840 0.516 RESID 6 (V): HA 4.097 4.097 4.308 -0.211 RESID 6 (V): CA 62.340 62.340 63.004 -0.664 RESID 6 (V): CB 32.948 32.948 33.699 -0.750 RESID 6 (V): H 9.119 9.119 8.277 0.842 RESID 7 (S): N 112.134 112.134 111.621 0.513 RESID 7 (S): HA 4.445 4.445 4.728 -0.283 RESID 7 (S): CA 56.349 56.349 57.629 -1.280 RESID 7 (S): CB 64.361 64.361 66.397 -2.036 RESID 7 (S): H 7.680 7.680 7.670 0.010 RESID 8 (I): N 118.674 118.674 115.959 2.715 RESID 8 (I): HA 4.673 4.673 4.868 -0.195 RESID 8 (I): CA 59.146 59.146 60.160 -1.014 RESID 8 (I): CB 41.674 41.674 42.294 -0.620 RESID 8 (I): H 8.354 8.354 8.191 0.163 RESID 9 (S): N 121.318 121.318 121.157 0.161 RESID 9 (S): HA 4.863 4.863 4.889 -0.026 RESID 9 (S): CA 55.381 55.381 57.740 -2.359 RESID 9 (S): CB 64.243 64.243 63.462 0.780 RESID 9 (S): H 9.028 9.028 8.569 0.459 RESID 10 (V): N 127.509 127.509 121.164 6.345 RESID 10 (V): HA 5.050 5.050 4.600 0.450 RESID 10 (V): CA 60.912 60.912 60.546 0.366 RESID 10 (V): CB 33.387 33.387 33.928 -0.541 RESID 10 (V): H 8.911 8.911 8.272 0.639 RESID 11 (S): N 121.861 121.861 122.002 -0.141 RESID 11 (S): CB 64.373 64.373 63.510 0.863 RESID 11 (S): H 9.205 9.205 8.671 0.534 RESID 12 (P): HA 4.704 4.704 4.502 0.202 RESID 12 (P): CA 60.899 60.899 62.548 -1.649 RESID 12 (P): CB 34.089 34.089 32.334 1.755 RESID 13 (T): N 116.138 116.138 116.914 -0.776 RESID 13 (T): HA 4.770 4.770 4.418 0.352 RESID 13 (T): CA 60.153 60.153 61.589 -1.436 RESID 13 (T): CB 69.426 69.426 70.133 -0.707 RESID 13 (T): H 8.679 8.679 8.213 0.466 RESID 14 (N): N 124.457 124.457 126.190 -1.733 RESID 14 (N): HA 4.695 4.695 4.742 -0.047 RESID 14 (N): CA 53.128 53.128 52.476 0.652 RESID 14 (N): CB 36.593 36.593 38.432 -1.839 RESID 14 (N): H 8.710 8.710 8.681 0.029 RESID 15 (S): N 113.673 113.673 117.898 -4.225 RESID 15 (S): HA 4.648 4.648 4.726 -0.078 RESID 15 (S): CA 55.644 55.644 56.918 -1.274 RESID 15 (S): CB 63.953 63.953 65.388 -1.435 RESID 15 (S): H 9.127 9.127 7.459 1.668 RESID 16 (T): N 113.579 113.579 112.259 1.320 RESID 16 (T): HA 4.976 4.976 4.925 0.051 RESID 16 (T): CA 58.445 58.445 60.956 -2.511 RESID 16 (T): CB 70.534 70.534 70.393 0.141 RESID 16 (T): H 7.962 7.962 8.292 -0.330 RESID 17 (V): N 121.479 121.479 123.234 -1.755 RESID 17 (V): HA 4.320 4.320 4.445 -0.125 RESID 17 (V): CA 59.937 59.937 59.969 -0.032 RESID 17 (V): CB 35.404 35.404 35.502 -0.098 RESID 17 (V): H 7.969 7.969 8.331 -0.362 RESID 18 (A): N 126.014 126.014 127.721 -1.707 RESID 18 (A): HA 4.175 4.175 4.420 -0.245 RESID 18 (A): CA 50.963 50.963 52.093 -1.129 RESID 18 (A): CB 18.922 18.922 19.500 -0.578 RESID 18 (A): H 7.756 7.756 8.313 -0.557 RESID 19 (K): N 119.741 119.741 124.722 -4.981 RESID 19 (K): HA 3.487 3.487 3.871 -0.384 RESID 19 (K): CA 57.772 57.772 57.540 0.232 RESID 19 (K): CB 31.602 31.602 32.399 -0.797 RESID 19 (K): H 7.893 7.893 7.885 0.008 RESID 20 (G): N 116.709 116.709 114.079 2.630 RESID 20 (G): CA 43.763 43.763 44.951 -1.188 RESID 20 (G): H 8.615 8.615 8.298 0.317 RESID 21 (L): N 123.004 123.004 119.595 3.409 RESID 21 (L): HA 4.588 4.588 4.863 -0.275 RESID 21 (L): CA 53.365 53.365 53.302 0.063 RESID 21 (L): CB 40.962 40.962 45.890 -4.928 RESID 21 (L): H 8.013 8.013 8.191 -0.178 RESID 22 (Q): N 117.504 117.504 116.837 0.667 RESID 22 (Q): HA 5.128 5.128 5.012 0.116 RESID 22 (Q): CA 53.669 53.669 53.826 -0.157 RESID 22 (Q): CB 30.914 30.914 32.019 -1.105 RESID 22 (Q): H 8.223 8.223 8.084 0.139 RESID 23 (E): N 118.125 118.125 121.198 -3.073 RESID 23 (E): HA 4.563 4.563 4.586 -0.023 RESID 23 (E): CA 52.867 52.867 54.901 -2.034 RESID 23 (E): CB 32.874 32.874 31.464 1.410 RESID 23 (E): H 8.188 8.188 8.439 -0.251 RESID 24 (N): N 125.841 125.841 121.756 4.085 RESID 24 (N): HA 4.778 4.778 5.306 -0.528 RESID 24 (N): CA 52.511 52.511 51.961 0.550 RESID 24 (N): CB 39.746 39.746 40.285 -0.539 RESID 24 (N): H 9.391 9.391 8.486 0.905 RESID 25 (F): N 122.823 122.823 118.161 4.662 RESID 25 (F): HA 4.651 4.651 4.993 -0.342 RESID 25 (F): CA 57.123 57.123 56.191 0.932 RESID 25 (F): CB 39.059 39.059 40.601 -1.542 RESID 25 (F): H 8.062 8.062 7.953 0.109 RESID 26 (K): N 119.114 119.114 119.673 -0.559 RESID 26 (K): HA 5.244 5.244 4.994 0.250 RESID 26 (K): CA 52.976 52.976 55.589 -2.613 RESID 26 (K): CB 34.661 34.661 36.768 -2.107 RESID 26 (K): H 9.255 9.255 8.848 0.407 RESID 27 (A): N 125.586 125.586 124.275 1.311 RESID 27 (A): HA 5.262 5.262 4.981 0.281 RESID 27 (A): CA 48.817 48.817 51.282 -2.465 RESID 27 (A): CB 21.160 21.160 22.229 -1.069 RESID 27 (A): H 9.120 9.120 8.645 0.475 RESID 28 (T): N 120.627 120.627 119.120 1.507 RESID 28 (T): HA 4.837 4.837 4.648 0.189 RESID 28 (T): CA 60.566 60.566 61.352 -0.786 RESID 28 (T): CB 69.478 69.478 70.196 -0.718 RESID 28 (T): H 9.062 9.062 8.381 0.681 RESID 29 (G): N 115.788 115.788 113.618 2.170 RESID 29 (G): CA 44.316 44.316 43.663 0.653 RESID 29 (G): H 9.663 9.663 9.264 0.399 RESID 30 (I): N 123.085 123.085 122.044 1.041 RESID 30 (I): HA 4.778 4.778 4.482 0.296 RESID 30 (I): CA 59.388 59.388 58.033 1.355 RESID 30 (I): CB 36.883 36.883 40.129 -3.246 RESID 30 (I): H 7.914 7.914 8.682 -0.768 RESID 31 (F): N 125.209 125.209 121.254 3.955 RESID 31 (F): HA 5.370 5.370 4.981 0.389 RESID 31 (F): CA 56.487 56.487 56.555 -0.068 RESID 31 (F): CB 41.153 41.153 42.007 -0.854 RESID 31 (F): H 8.316 8.316 8.466 -0.150 RESID 32 (T): N 113.843 113.843 116.431 -2.588 RESID 32 (T): HA 4.404 4.404 4.149 0.255 RESID 32 (T): CA 64.157 64.157 65.089 -0.932 RESID 32 (T): CB 68.540 68.540 68.738 -0.198 RESID 32 (T): H 9.335 9.335 9.018 0.317 RESID 33 (D): N 118.800 118.800 119.932 -1.132 RESID 33 (D): HA 4.621 4.621 4.657 -0.036 RESID 33 (D): CA 51.963 51.963 53.957 -1.994 RESID 33 (D): CB 38.494 38.494 40.429 -1.935 RESID 33 (D): H 7.689 7.689 8.319 -0.630 RESID 34 (N): N 112.995 112.995 113.415 -0.420 RESID 34 (N): HA 4.348 4.348 4.335 0.013 RESID 34 (N): CA 54.346 54.346 54.376 -0.030 RESID 34 (N): CB 36.490 36.490 37.244 -0.754 RESID 34 (N): H 8.370 8.370 7.974 0.396 RESID 35 (S): N 115.545 115.545 114.929 0.616 RESID 35 (S): HA 4.413 4.413 4.599 -0.186 RESID 35 (S): CA 57.882 57.882 57.582 0.300 RESID 35 (S): CB 63.770 63.770 63.643 0.127 RESID 35 (S): H 7.990 7.990 7.979 0.011 RESID 36 (N): N 116.053 116.053 124.002 -7.949 RESID 36 (N): HA 2.890 2.890 4.965 -2.075 RESID 36 (N): CA 50.674 50.674 52.588 -1.914 RESID 36 (N): CB 41.799 41.799 39.865 1.934 RESID 36 (N): H 8.518 8.518 8.605 -0.087 RESID 37 (S): N 113.191 113.191 116.403 -3.212 RESID 37 (S): HA 4.715 4.715 4.767 -0.052 RESID 37 (S): CA 56.801 56.801 57.327 -0.526 RESID 37 (S): CB 64.872 64.872 65.911 -1.039 RESID 37 (S): H 8.667 8.667 8.709 -0.042 RESID 38 (D): N 123.962 123.962 121.303 2.659 RESID 38 (D): HA 4.987 4.987 4.939 0.048 RESID 38 (D): CA 54.201 54.201 53.380 0.821 RESID 38 (D): CB 39.929 39.929 40.855 -0.926 RESID 38 (D): H 8.848 8.848 8.553 0.295 RESID 39 (I): N 121.216 121.216 116.002 5.214 RESID 39 (I): HA 4.871 4.871 3.729 1.142 RESID 39 (I): CA 59.707 59.707 61.833 -2.126 RESID 39 (I): CB 37.086 37.086 34.815 2.271 RESID 39 (I): H 8.815 8.815 8.379 0.436 RESID 40 (T): N 122.867 122.867 116.108 6.759 RESID 40 (T): HA 4.288 4.288 4.049 0.239 RESID 40 (T): CB 68.527 68.527 68.896 -0.369 RESID 40 (T): H 8.679 8.679 8.159 0.520 RESID 41 (D): N 114.081 114.081 119.104 -5.023 RESID 41 (D): HA 3.698 3.698 4.834 -1.136 RESID 41 (D): CA 53.478 53.478 53.850 -0.372 RESID 41 (D): CB 38.718 38.718 40.806 -2.088 RESID 41 (D): H 8.539 8.539 8.328 0.211 RESID 42 (Q): N 117.087 117.087 117.132 -0.045 RESID 42 (Q): HA 4.151 4.151 3.954 0.197 RESID 42 (Q): CA 55.536 55.536 55.796 -0.260 RESID 42 (Q): CB 30.216 30.216 26.778 3.438 RESID 42 (Q): H 7.718 7.718 7.534 0.184 RESID 43 (V): N 109.916 109.916 119.969 -10.053 RESID 43 (V): HA 4.089 4.089 3.848 0.241 RESID 43 (V): CA 58.840 58.840 62.594 -3.754 RESID 43 (V): CB 31.273 31.273 30.098 1.175 RESID 43 (V): H 6.902 6.902 7.891 -0.989 RESID 44 (T): N 116.272 116.272 124.597 -8.325 RESID 44 (T): HA 4.315 4.315 4.041 0.274 RESID 44 (T): CA 61.651 61.651 62.008 -0.357 RESID 44 (T): CB 68.890 68.890 68.108 0.782 RESID 44 (T): H 8.787 8.787 7.846 0.941 RESID 45 (W): N 132.098 132.098 126.321 5.777 RESID 45 (W): HA 5.245 5.245 5.637 -0.392 RESID 45 (W): CA 55.387 55.387 53.929 1.458 RESID 45 (W): CB 30.077 30.077 31.820 -1.743 RESID 45 (W): H 10.351 10.351 7.674 2.677 RESID 46 (D): N 121.897 121.897 121.284 0.613 RESID 46 (D): HA 4.857 4.857 4.967 -0.110 RESID 46 (D): CA 52.797 52.797 53.787 -0.990 RESID 46 (D): CB 45.075 45.075 44.794 0.281 RESID 46 (D): H 9.471 9.471 8.471 1.000 RESID 47 (S): N 113.805 113.805 118.220 -4.415 RESID 47 (S): HA 5.043 5.043 5.287 -0.244 RESID 47 (S): CA 53.059 53.059 56.364 -3.305 RESID 47 (S): CB 64.880 64.880 65.107 -0.227 RESID 47 (S): H 8.502 8.502 8.555 -0.053 RESID 48 (S): N 119.614 119.614 120.716 -1.102 RESID 48 (S): HA 4.264 4.264 4.204 0.060 RESID 48 (S): CA 59.404 59.404 60.532 -1.128 RESID 48 (S): CB 62.026 62.026 63.406 -1.380 RESID 48 (S): H 8.517 8.517 8.753 -0.236 RESID 49 (N): N 118.260 118.260 117.564 0.696 RESID 49 (N): HA 4.898 4.898 4.451 0.447 RESID 49 (N): CA 52.841 52.841 54.209 -1.368 RESID 49 (N): CB 37.720 37.720 38.508 -0.788 RESID 49 (N): H 7.816 7.816 7.989 -0.173 RESID 50 (T): N 119.288 119.288 114.342 4.946 RESID 50 (T): HA 4.541 4.541 4.573 -0.032 RESID 50 (T): CA 62.137 62.137 63.321 -1.184 RESID 50 (T): CB 67.100 67.100 69.932 -2.832 RESID 50 (T): H 9.049 9.049 8.491 0.558 RESID 51 (D): N 118.825 118.825 119.359 -0.534 RESID 51 (D): HA 4.586 4.586 4.752 -0.166 RESID 51 (D): CA 54.690 54.690 54.388 0.302 RESID 51 (D): CB 39.658 39.658 43.048 -3.390 RESID 51 (D): H 8.251 8.251 7.927 0.324 RESID 52 (I): N 118.411 118.411 120.226 -1.815 RESID 52 (I): HA 3.925 3.925 4.321 -0.396 RESID 52 (I): CA 61.681 61.681 61.045 0.636 RESID 52 (I): CB 38.896 38.896 40.153 -1.257 RESID 52 (I): H 7.169 7.169 7.711 -0.542 RESID 53 (L): N 120.126 120.126 128.678 -8.552 RESID 53 (L): HA 5.021 5.021 5.322 -0.301 RESID 53 (L): CA 53.281 53.281 53.941 -0.660 RESID 53 (L): CB 46.405 46.405 44.664 1.741 RESID 53 (L): H 7.876 7.876 8.341 -0.465 RESID 54 (S): N 122.252 122.252 121.292 0.960 RESID 54 (S): HA 4.959 4.959 4.789 0.170 RESID 54 (S): CA 54.724 54.724 57.141 -2.417 RESID 54 (S): CB 64.417 64.417 66.228 -1.811 RESID 54 (S): H 8.650 8.650 8.955 -0.305 RESID 55 (I): N 123.973 123.973 125.566 -1.593 RESID 55 (I): HA 4.901 4.901 4.771 0.130 RESID 55 (I): CA 58.868 58.868 60.379 -1.511 RESID 55 (I): CB 41.418 41.418 41.225 0.193 RESID 55 (I): H 9.081 9.081 8.553 0.528 RESID 56 (S): N 119.540 119.540 121.254 -1.714 RESID 56 (S): HA 4.387 4.387 4.861 -0.474 RESID 56 (S): CA 56.626 56.626 57.274 -0.648 RESID 56 (S): CB 63.106 63.106 65.365 -2.259 RESID 56 (S): H 7.905 7.905 8.459 -0.554 RESID 57 (N): N 124.207 124.207 121.918 2.289 RESID 57 (N): HA 5.019 5.019 5.150 -0.131 RESID 57 (N): CA 52.469 52.469 53.489 -1.020 RESID 57 (N): CB 40.090 40.090 38.603 1.487 RESID 57 (N): H 8.945 8.945 8.812 0.133 RESID 58 (A): N 124.301 124.301 124.703 -0.402 RESID 58 (A): HA 4.133 4.133 4.259 -0.126 RESID 58 (A): CA 51.287 51.287 53.243 -1.956 RESID 58 (A): CB 18.354 18.354 18.902 -0.548 RESID 58 (A): H 8.150 8.150 7.948 0.202 RESID 59 (S): N 113.299 113.299 115.603 -2.304 RESID 59 (S): HA 4.698 4.698 4.226 0.472 RESID 59 (S): CA 60.003 60.003 60.590 -0.587 RESID 59 (S): CB 62.574 62.574 63.401 -0.827 RESID 59 (S): H 8.377 8.377 8.383 -0.006 RESID 60 (D): N 116.275 116.275 117.036 -0.761 RESID 60 (D): HA 4.661 4.661 4.714 -0.053 RESID 60 (D): CA 52.769 52.769 54.212 -1.443 RESID 60 (D): CB 39.712 39.712 41.590 -1.878 RESID 60 (D): H 8.311 8.311 7.491 0.820 RESID 61 (S): N 112.650 112.650 112.196 0.454 RESID 61 (S): HA 4.630 4.630 4.177 0.453 RESID 61 (S): CA 56.180 56.180 58.919 -2.740 RESID 61 (S): CB 61.843 61.843 62.544 -0.701 RESID 61 (S): H 7.588 7.588 7.859 -0.271 RESID 62 (H): N 119.790 119.790 115.780 4.010 RESID 62 (H): HA 4.047 4.047 4.713 -0.666 RESID 62 (H): CA 56.919 56.919 54.901 2.018 RESID 62 (H): CB 27.524 27.524 30.482 -2.958 RESID 62 (H): H 8.029 8.029 7.226 0.803 RESID 63 (G): N 113.301 113.301 108.343 4.958 RESID 63 (G): CA 43.653 43.653 44.319 -0.666 RESID 63 (G): H 8.733 8.733 8.728 0.005 RESID 64 (L): N 120.664 120.664 125.258 -4.594 RESID 64 (L): HA 4.386 4.386 4.856 -0.470 RESID 64 (L): CA 54.893 54.893 53.095 1.798 RESID 64 (L): CB 41.463 41.463 44.689 -3.226 RESID 64 (L): H 7.679 7.679 7.493 0.186 RESID 65 (A): N 108.346 108.346 125.842 -17.496 RESID 65 (A): HA 5.402 5.402 4.695 0.707 RESID 65 (A): CA 49.267 49.267 50.199 -0.932 RESID 65 (A): CB 21.555 21.555 20.567 0.988 RESID 65 (A): H 9.874 9.874 8.476 1.398 RESID 66 (S): N 115.951 115.951 121.185 -5.234 RESID 66 (S): HA 4.909 4.909 5.159 -0.250 RESID 66 (S): CA 56.645 56.645 56.582 0.063 RESID 66 (S): CB 63.823 63.823 64.327 -0.504 RESID 66 (S): H 8.938 8.938 8.710 0.228 RESID 67 (T): N 113.596 113.596 118.856 -5.260 RESID 67 (T): HA 4.649 4.649 5.080 -0.431 RESID 67 (T): CA 59.216 59.216 60.297 -1.081 RESID 67 (T): CB 69.006 69.006 71.962 -2.956 RESID 67 (T): H 8.258 8.258 8.917 -0.659 RESID 68 (L): N 124.151 124.151 124.142 0.009 RESID 68 (L): HA 4.356 4.356 4.928 -0.572 RESID 68 (L): CA 55.112 55.112 54.906 0.206 RESID 68 (L): CB 42.915 42.915 43.342 -0.427 RESID 68 (L): H 8.616 8.616 8.787 -0.171 RESID 69 (N): N 115.821 115.821 118.426 -2.605 RESID 69 (N): HA 4.644 4.644 4.931 -0.287 RESID 69 (N): CA 51.456 51.456 52.146 -0.690 RESID 69 (N): CB 42.306 42.306 41.300 1.006 RESID 69 (N): H 7.965 7.965 7.845 0.120 RESID 70 (Q): N 114.564 114.564 116.015 -1.451 RESID 70 (Q): HA 3.925 3.925 4.723 -0.798 RESID 70 (Q): CA 55.237 55.237 55.050 0.187 RESID 70 (Q): CB 29.006 29.006 28.824 0.182 RESID 70 (Q): H 8.287 8.287 8.549 -0.262 RESID 71 (G): N 108.006 108.006 108.889 -0.883 RESID 71 (G): CA 43.686 43.686 44.364 -0.678 RESID 71 (G): H 8.520 8.520 7.651 0.869 RESID 72 (N): N 117.785 117.785 118.652 -0.867 RESID 72 (N): HA 5.473 5.473 5.145 0.328 RESID 72 (N): CA 51.691 51.691 52.377 -0.686 RESID 72 (N): CB 39.896 39.896 40.628 -0.732 RESID 72 (N): H 8.420 8.420 8.415 0.005 RESID 73 (V): N 115.848 115.848 117.830 -1.982 RESID 73 (V): HA 4.531 4.531 4.566 -0.035 RESID 73 (V): CA 58.975 58.975 59.447 -0.471 RESID 73 (V): CB 35.179 35.179 34.649 0.530 RESID 73 (V): H 8.990 8.990 9.062 -0.072 RESID 74 (K): N 123.195 123.195 124.369 -1.174 RESID 74 (K): HA 5.156 5.156 4.698 0.458 RESID 74 (K): CA 53.881 53.881 54.340 -0.459 RESID 74 (K): CB 33.597 33.597 33.504 0.093 RESID 74 (K): H 8.715 8.715 8.611 0.104 RESID 75 (V): N 129.522 129.522 128.154 1.368 RESID 75 (V): HA 4.542 4.542 4.868 -0.326 RESID 75 (V): CA 60.816 60.816 60.855 -0.038 RESID 75 (V): CB 32.483 32.483 32.139 0.344 RESID 75 (V): H 8.975 8.975 8.310 0.665 RESID 76 (T): N 120.548 120.548 123.766 -3.218 RESID 76 (T): HA 5.066 5.066 4.895 0.171 RESID 76 (T): CA 59.783 59.783 61.167 -1.384 RESID 76 (T): CB 70.733 70.733 70.758 -0.025 RESID 76 (T): H 8.650 8.650 8.337 0.313 RESID 77 (A): N 126.454 126.454 129.969 -3.515 RESID 77 (A): HA 4.380 4.380 5.469 -1.089 RESID 77 (A): CA 48.430 48.430 49.918 -1.488 RESID 77 (A): CB 20.544 20.544 22.344 -1.800 RESID 77 (A): H 8.674 8.674 8.997 -0.323 RESID 78 (S): N 113.568 113.568 117.023 -3.455 RESID 78 (S): HA 5.376 5.376 4.832 0.544 RESID 78 (S): CA 56.077 56.077 58.055 -1.978 RESID 78 (S): CB 65.730 65.730 66.299 -0.569 RESID 78 (S): H 8.117 8.117 8.198 -0.081 RESID 79 (I): N 121.071 121.071 123.347 -2.276 RESID 79 (I): HA 4.141 4.141 4.430 -0.289 RESID 79 (I): CA 61.124 61.124 60.096 1.028 RESID 79 (I): CB 38.809 38.809 41.120 -2.311 RESID 79 (I): H 8.446 8.446 7.813 0.633 RESID 80 (G): N 117.157 117.157 114.513 2.644 RESID 80 (G): CA 46.006 46.006 46.772 -0.766 RESID 80 (G): H 8.899 8.899 8.697 0.202 RESID 81 (G): N 110.716 110.716 110.789 -0.073 RESID 81 (G): CA 44.378 44.378 45.023 -0.645 RESID 81 (G): H 8.742 8.742 8.297 0.445 RESID 82 (I): N 124.112 124.112 121.708 2.404 RESID 82 (I): HA 4.200 4.200 4.299 -0.099 RESID 82 (I): CA 59.033 59.033 60.072 -1.039 RESID 82 (I): CB 36.777 36.777 38.057 -1.280 RESID 82 (I): H 8.188 8.188 7.914 0.274 RESID 83 (Q): N 122.453 122.453 121.020 1.433 RESID 83 (Q): HA 5.395 5.395 4.502 0.893 RESID 83 (Q): CA 53.020 53.020 54.033 -1.013 RESID 83 (Q): CB 32.515 32.515 32.662 -0.147 RESID 83 (Q): H 8.423 8.423 8.168 0.255 RESID 84 (G): N 111.437 111.437 107.896 3.541 RESID 84 (G): CA 43.698 43.698 44.153 -0.455 RESID 84 (G): H 8.931 8.931 8.838 0.093 RESID 85 (S): N 113.877 113.877 116.348 -2.471 RESID 85 (S): HA 5.841 5.841 5.184 0.657 RESID 85 (S): CA 56.264 56.264 57.126 -0.862 RESID 85 (S): CB 66.946 66.946 65.597 1.349 RESID 85 (S): H 8.710 8.710 8.403 0.307 RESID 86 (T): N 115.389 115.389 115.580 -0.191 RESID 86 (T): HA 4.772 4.772 5.025 -0.253 RESID 86 (T): CA 60.313 60.313 61.200 -0.887 RESID 86 (T): CB 69.953 69.953 71.929 -1.976 RESID 86 (T): H 8.854 8.854 8.659 0.195 RESID 87 (D): N 124.623 124.623 122.451 2.172 RESID 87 (D): HA 5.436 5.436 4.987 0.449 RESID 87 (D): CA 53.796 53.796 53.161 0.635 RESID 87 (D): CB 42.010 42.010 43.220 -1.210 RESID 87 (D): H 7.953 7.953 8.229 -0.276 RESID 88 (F): N 123.577 123.577 124.398 -0.821 RESID 88 (F): HA 4.931 4.931 5.278 -0.347 RESID 88 (F): CA 56.968 56.968 56.569 0.399 RESID 88 (F): CB 42.884 42.884 43.641 -0.756 RESID 88 (F): H 9.094 9.094 8.822 0.272 RESID 89 (K): N 126.965 126.965 124.857 2.108 RESID 89 (K): HA 5.038 5.038 4.823 0.215 RESID 89 (K): CA 53.889 53.889 55.264 -1.375 RESID 89 (K): CB 34.669 34.669 35.207 -0.538 RESID 89 (K): H 7.269 7.269 8.419 -1.150 RESID 90 (V): N 126.148 126.148 124.905 1.243 RESID 90 (V): HA 5.011 5.011 5.491 -0.480 RESID 90 (V): CA 59.547 59.547 59.532 0.015 RESID 90 (V): CB 30.948 30.948 33.207 -2.259 RESID 90 (V): H 9.086 9.086 8.683 0.403 RESID 91 (T): N 120.506 120.506 117.984 2.522 RESID 91 (T): HA 4.568 4.568 4.681 -0.113 RESID 91 (T): CA 59.348 59.348 59.633 -0.285 RESID 91 (T): CB 68.970 68.970 71.894 -2.924 RESID 91 (T): H 8.757 8.757 7.975 0.782 N HA C CA CB H RESID 3 (A): -2.021 -0.041 ----- -1.092 -0.855 0.469 RESID 4 (A): 1.640 0.323 ----- -2.431 2.609 0.262 RESID 5 (L): -0.697 -1.280 ----- 0.059 -0.920 0.233 RESID 6 (V): 0.516 -0.211 ----- -0.664 -0.750 0.842 RESID 7 (S): 0.513 -0.283 ----- -1.280 -2.036 0.010 RESID 8 (I): 2.715 -0.195 ----- -1.014 -0.620 0.163 RESID 9 (S): 0.161 -0.026 ----- -2.359 0.780 0.459 RESID 10 (V): 6.345 0.450 ----- 0.366 -0.541 0.639 RESID 11 (S): -0.141 ----- ----- ----- 0.863 0.534 RESID 12 (P): ----- 0.202 ----- -1.649 1.755 ----- RESID 13 (T): -0.776 0.352 ----- -1.436 -0.707 0.466 RESID 14 (N): -1.733 -0.047 ----- 0.652 -1.839 0.029 RESID 15 (S): -4.225 -0.078 ----- -1.274 -1.435 1.668 RESID 16 (T): 1.320 0.051 ----- -2.511 0.141 -0.330 RESID 17 (V): -1.755 -0.125 ----- -0.032 -0.098 -0.362 RESID 18 (A): -1.707 -0.245 ----- -1.129 -0.578 -0.557 RESID 19 (K): -4.981 -0.384 ----- 0.232 -0.797 0.008 RESID 20 (G): 2.630 ----- ----- -1.188 ----- 0.317 RESID 21 (L): 3.409 -0.275 ----- 0.063 -4.928 -0.178 RESID 22 (Q): 0.667 0.116 ----- -0.157 -1.105 0.139 RESID 23 (E): -3.073 -0.023 ----- -2.034 1.410 -0.251 RESID 24 (N): 4.085 -0.528 ----- 0.550 -0.539 0.905 RESID 25 (F): 4.662 -0.342 ----- 0.932 -1.542 0.109 RESID 26 (K): -0.559 0.250 ----- -2.613 -2.107 0.407 RESID 27 (A): 1.311 0.281 ----- -2.465 -1.069 0.475 RESID 28 (T): 1.507 0.189 ----- -0.786 -0.718 0.681 RESID 29 (G): 2.170 ----- ----- 0.653 ----- 0.399 RESID 30 (I): 1.041 0.296 ----- 1.355 -3.246 -0.768 RESID 31 (F): 3.955 0.389 ----- -0.068 -0.854 -0.150 RESID 32 (T): -2.588 0.255 ----- -0.932 -0.198 0.317 RESID 33 (D): -1.132 -0.036 ----- -1.994 -1.935 -0.630 RESID 34 (N): -0.420 0.013 ----- -0.030 -0.754 0.396 RESID 35 (S): 0.616 -0.186 ----- 0.300 0.127 0.011 RESID 36 (N): -7.949 -2.075 ----- -1.914 1.934 -0.087 RESID 37 (S): -3.212 -0.052 ----- -0.526 -1.039 -0.042 RESID 38 (D): 2.659 0.048 ----- 0.821 -0.926 0.295 RESID 39 (I): 5.214 1.142 ----- -2.126 2.271 0.436 RESID 40 (T): 6.759 0.239 ----- ----- -0.369 0.520 RESID 41 (D): -5.023 -1.136 ----- -0.372 -2.088 0.211 RESID 42 (Q): -0.045 0.197 ----- -0.260 3.438 0.184 RESID 43 (V): -10.053 0.241 ----- -3.754 1.175 -0.989 RESID 44 (T): -8.325 0.274 ----- -0.357 0.782 0.941 RESID 45 (W): 5.777 -0.392 ----- 1.458 -1.743 2.677 RESID 46 (D): 0.613 -0.110 ----- -0.990 0.281 1.000 RESID 47 (S): -4.415 -0.244 ----- -3.305 -0.227 -0.053 RESID 48 (S): -1.102 0.060 ----- -1.128 -1.380 -0.236 RESID 49 (N): 0.696 0.447 ----- -1.368 -0.788 -0.173 RESID 50 (T): 4.946 -0.032 ----- -1.184 -2.832 0.558 RESID 51 (D): -0.534 -0.166 ----- 0.302 -3.390 0.324 RESID 52 (I): -1.815 -0.396 ----- 0.636 -1.257 -0.542 RESID 53 (L): -8.552 -0.301 ----- -0.660 1.741 -0.465 RESID 54 (S): 0.960 0.170 ----- -2.417 -1.811 -0.305 RESID 55 (I): -1.593 0.130 ----- -1.511 0.193 0.528 RESID 56 (S): -1.714 -0.474 ----- -0.648 -2.259 -0.554 RESID 57 (N): 2.289 -0.131 ----- -1.020 1.487 0.133 RESID 58 (A): -0.402 -0.126 ----- -1.956 -0.548 0.202 RESID 59 (S): -2.304 0.472 ----- -0.587 -0.827 -0.006 RESID 60 (D): -0.761 -0.053 ----- -1.443 -1.878 0.820 RESID 61 (S): 0.454 0.453 ----- -2.740 -0.701 -0.271 RESID 62 (H): 4.010 -0.666 ----- 2.018 -2.958 0.803 RESID 63 (G): 4.958 ----- ----- -0.666 ----- 0.005 RESID 64 (L): -4.594 -0.470 ----- 1.798 -3.226 0.186 RESID 65 (A): -17.496 0.707 ----- -0.932 0.988 1.398 RESID 66 (S): -5.234 -0.250 ----- 0.063 -0.504 0.228 RESID 67 (T): -5.260 -0.431 ----- -1.081 -2.956 -0.659 RESID 68 (L): 0.009 -0.572 ----- 0.206 -0.427 -0.171 RESID 69 (N): -2.605 -0.287 ----- -0.690 1.006 0.120 RESID 70 (Q): -1.451 -0.798 ----- 0.187 0.182 -0.262 RESID 71 (G): -0.883 ----- ----- -0.678 ----- 0.869 RESID 72 (N): -0.867 0.328 ----- -0.686 -0.732 0.005 RESID 73 (V): -1.982 -0.035 ----- -0.471 0.530 -0.072 RESID 74 (K): -1.174 0.458 ----- -0.459 0.093 0.104 RESID 75 (V): 1.368 -0.326 ----- -0.038 0.344 0.665 RESID 76 (T): -3.218 0.171 ----- -1.384 -0.025 0.313 RESID 77 (A): -3.515 -1.089 ----- -1.488 -1.800 -0.323 RESID 78 (S): -3.455 0.544 ----- -1.978 -0.569 -0.081 RESID 79 (I): -2.276 -0.289 ----- 1.028 -2.311 0.633 RESID 80 (G): 2.644 ----- ----- -0.766 ----- 0.202 RESID 81 (G): -0.073 ----- ----- -0.645 ----- 0.445 RESID 82 (I): 2.404 -0.099 ----- -1.039 -1.280 0.274 RESID 83 (Q): 1.433 0.893 ----- -1.013 -0.147 0.255 RESID 84 (G): 3.541 ----- ----- -0.455 ----- 0.093 RESID 85 (S): -2.471 0.657 ----- -0.862 1.349 0.307 RESID 86 (T): -0.191 -0.253 ----- -0.887 -1.976 0.195 RESID 87 (D): 2.172 0.449 ----- 0.635 -1.210 -0.276 RESID 88 (F): -0.821 -0.347 ----- 0.399 -0.756 0.272 RESID 89 (K): 2.108 0.215 ----- -1.375 -0.538 -1.150 RESID 90 (V): 1.243 -0.480 ----- 0.015 -2.259 0.403 RESID 91 (T): 2.522 -0.113 ----- -0.285 -2.924 0.782 DATA CS_STAT_INFO N RMS: 3.792 ppm Count: 88 Average Difference: 0.490 +/- 3.782 ppm DATA CS_STAT_INFO HA RMS: 0.509 ppm Count: 94 Average Difference: 0.088 +/- 0.504 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.331 ppm Count: 88 Average Difference: 0.732 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.618 ppm Count: 83 Average Difference: 0.685 +/- 1.475 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 88 Average Difference: -0.198 +/- 0.551 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.580 -0.303 RESID 2 (P): CA 61.221 61.221 62.701 -1.480 RESID 2 (P): CB 31.416 31.416 32.294 -0.878 RESID 3 (A): N 123.804 123.804 123.012 0.792 RESID 3 (A): HA 4.206 4.206 4.702 -0.496 RESID 3 (A): CA 51.395 51.395 51.325 0.070 RESID 3 (A): CB 18.840 18.840 21.580 -2.740 RESID 3 (A): H 8.647 8.647 8.206 0.441 RESID 4 (A): N 124.059 124.059 123.286 0.773 RESID 4 (A): HA 4.709 4.709 4.799 -0.090 RESID 4 (A): CA 50.022 50.022 50.447 -0.425 RESID 4 (A): CB 19.897 19.897 20.944 -1.047 RESID 4 (A): H 8.239 8.239 8.389 -0.150 RESID 5 (L): N 124.019 124.019 120.383 3.636 RESID 5 (L): HA 3.372 3.372 4.128 -0.756 RESID 5 (L): CA 55.008 55.008 55.752 -0.744 RESID 5 (L): CB 41.242 41.242 42.157 -0.916 RESID 5 (L): H 8.560 8.560 8.524 0.036 RESID 6 (V): N 123.356 123.356 119.239 4.117 RESID 6 (V): HA 4.097 4.097 4.283 -0.186 RESID 6 (V): CA 62.340 62.340 62.307 0.033 RESID 6 (V): CB 32.948 32.948 34.082 -1.134 RESID 6 (V): H 9.119 9.119 7.898 1.221 RESID 7 (S): N 112.134 112.134 112.511 -0.377 RESID 7 (S): HA 4.445 4.445 4.736 -0.291 RESID 7 (S): CA 56.349 56.349 57.347 -0.999 RESID 7 (S): CB 64.361 64.361 65.982 -1.621 RESID 7 (S): H 7.680 7.680 7.659 0.021 RESID 8 (I): N 118.674 118.674 117.743 0.931 RESID 8 (I): HA 4.673 4.673 5.012 -0.339 RESID 8 (I): CA 59.146 59.146 59.172 -0.026 RESID 8 (I): CB 41.674 41.674 42.182 -0.508 RESID 8 (I): H 8.354 8.354 8.167 0.187 RESID 9 (S): N 121.318 121.318 120.811 0.507 RESID 9 (S): HA 4.863 4.863 4.856 0.007 RESID 9 (S): CA 55.381 55.381 57.463 -2.082 RESID 9 (S): CB 64.243 64.243 63.302 0.941 RESID 9 (S): H 9.028 9.028 8.838 0.190 RESID 10 (V): N 127.509 127.509 121.994 5.515 RESID 10 (V): HA 5.050 5.050 4.802 0.248 RESID 10 (V): CA 60.912 60.912 59.908 1.004 RESID 10 (V): CB 33.387 33.387 33.776 -0.389 RESID 10 (V): H 8.911 8.911 8.109 0.802 RESID 11 (S): N 121.861 121.861 121.890 -0.029 RESID 11 (S): CB 64.373 64.373 63.721 0.652 RESID 11 (S): H 9.205 9.205 8.743 0.462 RESID 12 (P): HA 4.704 4.704 4.387 0.317 RESID 12 (P): CA 60.899 60.899 62.925 -2.026 RESID 12 (P): CB 34.089 34.089 32.151 1.938 RESID 13 (T): N 116.138 116.138 118.989 -2.851 RESID 13 (T): HA 4.770 4.770 4.512 0.258 RESID 13 (T): CA 60.153 60.153 61.701 -1.548 RESID 13 (T): CB 69.426 69.426 69.981 -0.555 RESID 13 (T): H 8.679 8.679 8.421 0.258 RESID 14 (N): N 124.457 124.457 125.747 -1.290 RESID 14 (N): HA 4.695 4.695 5.168 -0.473 RESID 14 (N): CA 53.128 53.128 51.690 1.438 RESID 14 (N): CB 36.593 36.593 38.104 -1.511 RESID 14 (N): H 8.710 8.710 8.796 -0.086 RESID 15 (S): N 113.673 113.673 117.508 -3.835 RESID 15 (S): HA 4.648 4.648 4.908 -0.260 RESID 15 (S): CA 55.644 55.644 57.455 -1.811 RESID 15 (S): CB 63.953 63.953 65.290 -1.337 RESID 15 (S): H 9.127 9.127 8.145 0.982 RESID 16 (T): N 113.579 113.579 113.619 -0.040 RESID 16 (T): HA 4.976 4.976 4.982 -0.006 RESID 16 (T): CA 58.445 58.445 60.552 -2.107 RESID 16 (T): CB 70.534 70.534 70.246 0.288 RESID 16 (T): H 7.962 7.962 8.353 -0.391 RESID 17 (V): N 121.479 121.479 116.839 4.640 RESID 17 (V): HA 4.320 4.320 4.579 -0.259 RESID 17 (V): CA 59.937 59.937 59.894 0.043 RESID 17 (V): CB 35.404 35.404 35.485 -0.081 RESID 17 (V): H 7.969 7.969 8.571 -0.602 RESID 18 (A): N 126.014 126.014 125.544 0.470 RESID 18 (A): HA 4.175 4.175 4.355 -0.180 RESID 18 (A): CA 50.963 50.963 51.719 -0.756 RESID 18 (A): CB 18.922 18.922 19.657 -0.735 RESID 18 (A): H 7.756 7.756 8.294 -0.538 RESID 19 (K): N 119.741 119.741 122.750 -3.009 RESID 19 (K): HA 3.487 3.487 4.021 -0.534 RESID 19 (K): CA 57.772 57.772 57.378 0.394 RESID 19 (K): CB 31.602 31.602 32.902 -1.300 RESID 19 (K): H 7.893 7.893 8.183 -0.290 RESID 20 (G): N 116.709 116.709 112.303 4.406 RESID 20 (G): CA 43.763 43.763 45.595 -1.832 RESID 20 (G): H 8.615 8.615 8.632 -0.017 RESID 21 (L): N 123.004 123.004 123.895 -0.891 RESID 21 (L): HA 4.588 4.588 4.615 -0.027 RESID 21 (L): CA 53.365 53.365 54.342 -0.977 RESID 21 (L): CB 40.962 40.962 46.251 -5.289 RESID 21 (L): H 8.013 8.013 7.791 0.222 RESID 22 (Q): N 117.504 117.504 116.382 1.122 RESID 22 (Q): HA 5.128 5.128 5.165 -0.037 RESID 22 (Q): CA 53.669 53.669 54.030 -0.361 RESID 22 (Q): CB 30.914 30.914 32.097 -1.183 RESID 22 (Q): H 8.223 8.223 8.109 0.114 RESID 23 (E): N 118.125 118.125 120.828 -2.703 RESID 23 (E): HA 4.563 4.563 4.475 0.088 RESID 23 (E): CA 52.867 52.867 54.217 -1.350 RESID 23 (E): CB 32.874 32.874 33.146 -0.272 RESID 23 (E): H 8.188 8.188 8.498 -0.310 RESID 24 (N): N 125.841 125.841 118.209 7.632 RESID 24 (N): HA 4.778 4.778 5.005 -0.227 RESID 24 (N): CA 52.511 52.511 52.013 0.498 RESID 24 (N): CB 39.746 39.746 40.937 -1.191 RESID 24 (N): H 9.391 9.391 7.936 1.455 RESID 25 (F): N 122.823 122.823 118.421 4.402 RESID 25 (F): HA 4.651 4.651 4.784 -0.133 RESID 25 (F): CA 57.123 57.123 57.046 0.077 RESID 25 (F): CB 39.059 39.059 42.448 -3.389 RESID 25 (F): H 8.062 8.062 7.571 0.491 RESID 26 (K): N 119.114 119.114 119.259 -0.145 RESID 26 (K): HA 5.244 5.244 4.811 0.433 RESID 26 (K): CA 52.976 52.976 55.615 -2.639 RESID 26 (K): CB 34.661 34.661 36.887 -2.226 RESID 26 (K): H 9.255 9.255 8.770 0.485 RESID 27 (A): N 125.586 125.586 124.840 0.746 RESID 27 (A): HA 5.262 5.262 4.900 0.362 RESID 27 (A): CA 48.817 48.817 51.058 -2.241 RESID 27 (A): CB 21.160 21.160 22.146 -0.986 RESID 27 (A): H 9.120 9.120 8.859 0.261 RESID 28 (T): N 120.627 120.627 120.116 0.511 RESID 28 (T): HA 4.837 4.837 4.708 0.129 RESID 28 (T): CA 60.566 60.566 61.376 -0.810 RESID 28 (T): CB 69.478 69.478 70.230 -0.752 RESID 28 (T): H 9.062 9.062 8.304 0.758 RESID 29 (G): N 115.788 115.788 114.487 1.301 RESID 29 (G): CA 44.316 44.316 44.123 0.193 RESID 29 (G): H 9.663 9.663 9.145 0.518 RESID 30 (I): N 123.085 123.085 123.181 -0.096 RESID 30 (I): HA 4.778 4.778 4.665 0.113 RESID 30 (I): CA 59.388 59.388 58.916 0.472 RESID 30 (I): CB 36.883 36.883 40.701 -3.818 RESID 30 (I): H 7.914 7.914 8.715 -0.801 RESID 31 (F): N 125.209 125.209 121.906 3.303 RESID 31 (F): HA 5.370 5.370 5.082 0.288 RESID 31 (F): CA 56.487 56.487 56.254 0.233 RESID 31 (F): CB 41.153 41.153 42.507 -1.354 RESID 31 (F): H 8.316 8.316 8.687 -0.371 RESID 32 (T): N 113.843 113.843 117.582 -3.739 RESID 32 (T): HA 4.404 4.404 4.117 0.287 RESID 32 (T): CA 64.157 64.157 65.925 -1.768 RESID 32 (T): CB 68.540 68.540 68.553 -0.013 RESID 32 (T): H 9.335 9.335 9.026 0.309 RESID 33 (D): N 118.800 118.800 120.785 -1.985 RESID 33 (D): HA 4.621 4.621 4.629 -0.008 RESID 33 (D): CA 51.963 51.963 53.674 -1.711 RESID 33 (D): CB 38.494 38.494 40.686 -2.192 RESID 33 (D): H 7.689 7.689 8.259 -0.570 RESID 34 (N): N 112.995 112.995 113.874 -0.879 RESID 34 (N): HA 4.348 4.348 4.362 -0.014 RESID 34 (N): CA 54.346 54.346 54.356 -0.010 RESID 34 (N): CB 36.490 36.490 37.051 -0.561 RESID 34 (N): H 8.370 8.370 7.928 0.442 RESID 35 (S): N 115.545 115.545 115.005 0.540 RESID 35 (S): HA 4.413 4.413 4.616 -0.203 RESID 35 (S): CA 57.882 57.882 57.627 0.256 RESID 35 (S): CB 63.770 63.770 64.323 -0.553 RESID 35 (S): H 7.990 7.990 7.947 0.043 RESID 36 (N): N 116.053 116.053 124.257 -8.204 RESID 36 (N): HA 2.890 2.890 5.154 -2.264 RESID 36 (N): CA 50.674 50.674 53.204 -2.530 RESID 36 (N): CB 41.799 41.799 40.062 1.737 RESID 36 (N): H 8.518 8.518 8.594 -0.076 RESID 37 (S): N 113.191 113.191 117.356 -4.165 RESID 37 (S): HA 4.715 4.715 4.723 -0.008 RESID 37 (S): CA 56.801 56.801 57.601 -0.800 RESID 37 (S): CB 64.872 64.872 67.135 -2.263 RESID 37 (S): H 8.667 8.667 9.169 -0.502 RESID 38 (D): N 123.962 123.962 123.409 0.553 RESID 38 (D): HA 4.987 4.987 4.661 0.326 RESID 38 (D): CA 54.201 54.201 53.990 0.211 RESID 38 (D): CB 39.929 39.929 41.108 -1.179 RESID 38 (D): H 8.848 8.848 8.584 0.264 RESID 39 (I): N 121.216 121.216 120.310 0.906 RESID 39 (I): HA 4.871 4.871 3.756 1.115 RESID 39 (I): CA 59.707 59.707 62.305 -2.598 RESID 39 (I): CB 37.086 37.086 35.769 1.317 RESID 39 (I): H 8.815 8.815 8.884 -0.069 RESID 40 (T): N 122.867 122.867 116.873 5.994 RESID 40 (T): HA 4.288 4.288 4.011 0.277 RESID 40 (T): CB 68.527 68.527 69.020 -0.493 RESID 40 (T): H 8.679 8.679 8.107 0.572 RESID 41 (D): N 114.081 114.081 118.663 -4.582 RESID 41 (D): HA 3.698 3.698 4.871 -1.173 RESID 41 (D): CA 53.478 53.478 53.684 -0.207 RESID 41 (D): CB 38.718 38.718 40.687 -1.969 RESID 41 (D): H 8.539 8.539 8.387 0.152 RESID 42 (Q): N 117.087 117.087 117.662 -0.575 RESID 42 (Q): HA 4.151 4.151 4.062 0.089 RESID 42 (Q): CA 55.536 55.536 56.116 -0.580 RESID 42 (Q): CB 30.216 30.216 27.480 2.736 RESID 42 (Q): H 7.718 7.718 7.679 0.039 RESID 43 (V): N 109.916 109.916 123.766 -13.850 RESID 43 (V): HA 4.089 4.089 4.000 0.089 RESID 43 (V): CA 58.840 58.840 62.183 -3.343 RESID 43 (V): CB 31.273 31.273 31.670 -0.397 RESID 43 (V): H 6.902 6.902 8.257 -1.355 RESID 44 (T): N 116.272 116.272 125.641 -9.369 RESID 44 (T): HA 4.315 4.315 4.514 -0.199 RESID 44 (T): CA 61.651 61.651 62.026 -0.375 RESID 44 (T): CB 68.890 68.890 68.644 0.246 RESID 44 (T): H 8.787 8.787 7.703 1.084 RESID 45 (W): N 132.098 132.098 127.106 4.992 RESID 45 (W): HA 5.245 5.245 4.882 0.363 RESID 45 (W): CA 55.387 55.387 56.334 -0.947 RESID 45 (W): CB 30.077 30.077 31.439 -1.363 RESID 45 (W): H 10.351 10.351 8.678 1.673 RESID 46 (D): N 121.897 121.897 120.818 1.079 RESID 46 (D): HA 4.857 4.857 4.982 -0.125 RESID 46 (D): CA 52.797 52.797 53.535 -0.738 RESID 46 (D): CB 45.075 45.075 44.350 0.725 RESID 46 (D): H 9.471 9.471 8.839 0.632 RESID 47 (S): N 113.805 113.805 118.405 -4.600 RESID 47 (S): HA 5.043 5.043 5.102 -0.059 RESID 47 (S): CA 53.059 53.059 56.956 -3.897 RESID 47 (S): CB 64.880 64.880 64.978 -0.098 RESID 47 (S): H 8.502 8.502 8.584 -0.082 RESID 48 (S): N 119.614 119.614 119.596 0.018 RESID 48 (S): HA 4.264 4.264 4.303 -0.039 RESID 48 (S): CA 59.404 59.404 59.309 0.095 RESID 48 (S): CB 62.026 62.026 63.550 -1.524 RESID 48 (S): H 8.517 8.517 8.574 -0.057 RESID 49 (N): N 118.260 118.260 116.233 2.027 RESID 49 (N): HA 4.898 4.898 4.613 0.285 RESID 49 (N): CA 52.841 52.841 54.042 -1.201 RESID 49 (N): CB 37.720 37.720 38.941 -1.221 RESID 49 (N): H 7.816 7.816 8.132 -0.316 RESID 50 (T): N 119.288 119.288 113.824 5.464 RESID 50 (T): HA 4.541 4.541 4.562 -0.021 RESID 50 (T): CA 62.137 62.137 62.238 -0.101 RESID 50 (T): CB 67.100 67.100 69.998 -2.898 RESID 50 (T): H 9.049 9.049 8.311 0.738 RESID 51 (D): N 118.825 118.825 120.828 -2.003 RESID 51 (D): HA 4.586 4.586 4.728 -0.142 RESID 51 (D): CA 54.690 54.690 55.171 -0.481 RESID 51 (D): CB 39.658 39.658 42.784 -3.126 RESID 51 (D): H 8.251 8.251 8.131 0.120 RESID 52 (I): N 118.411 118.411 119.984 -1.573 RESID 52 (I): HA 3.925 3.925 4.285 -0.360 RESID 52 (I): CA 61.681 61.681 61.399 0.282 RESID 52 (I): CB 38.896 38.896 39.840 -0.944 RESID 52 (I): H 7.169 7.169 7.810 -0.641 RESID 53 (L): N 120.126 120.126 125.191 -5.065 RESID 53 (L): HA 5.021 5.021 5.158 -0.137 RESID 53 (L): CA 53.281 53.281 53.289 -0.008 RESID 53 (L): CB 46.405 46.405 45.250 1.155 RESID 53 (L): H 7.876 7.876 8.194 -0.319 RESID 54 (S): N 122.252 122.252 116.718 5.534 RESID 54 (S): HA 4.959 4.959 4.865 0.094 RESID 54 (S): CA 54.724 54.724 57.238 -2.514 RESID 54 (S): CB 64.417 64.417 65.442 -1.025 RESID 54 (S): H 8.650 8.650 8.643 0.007 RESID 55 (I): N 123.973 123.973 124.521 -0.548 RESID 55 (I): HA 4.901 4.901 4.501 0.400 RESID 55 (I): CA 58.868 58.868 59.558 -0.690 RESID 55 (I): CB 41.418 41.418 38.442 2.976 RESID 55 (I): H 9.081 9.081 8.577 0.504 RESID 56 (S): N 119.540 119.540 122.635 -3.095 RESID 56 (S): HA 4.387 4.387 4.783 -0.396 RESID 56 (S): CA 56.626 56.626 57.433 -0.807 RESID 56 (S): CB 63.106 63.106 65.523 -2.417 RESID 56 (S): H 7.905 7.905 8.389 -0.484 RESID 57 (N): N 124.207 124.207 123.114 1.093 RESID 57 (N): HA 5.019 5.019 4.926 0.093 RESID 57 (N): CA 52.469 52.469 52.015 0.454 RESID 57 (N): CB 40.090 40.090 38.764 1.325 RESID 57 (N): H 8.945 8.945 8.763 0.182 RESID 58 (A): N 124.301 124.301 126.341 -2.040 RESID 58 (A): HA 4.133 4.133 4.183 -0.050 RESID 58 (A): CA 51.287 51.287 52.583 -1.296 RESID 58 (A): CB 18.354 18.354 19.314 -0.960 RESID 58 (A): H 8.150 8.150 8.239 -0.089 RESID 59 (S): N 113.299 113.299 116.050 -2.751 RESID 59 (S): HA 4.698 4.698 4.183 0.515 RESID 59 (S): CA 60.003 60.003 60.632 -0.629 RESID 59 (S): CB 62.574 62.574 63.545 -0.971 RESID 59 (S): H 8.377 8.377 8.592 -0.215 RESID 60 (D): N 116.275 116.275 119.814 -3.539 RESID 60 (D): HA 4.661 4.661 4.538 0.123 RESID 60 (D): CA 52.769 52.769 56.129 -3.360 RESID 60 (D): CB 39.712 39.712 41.104 -1.392 RESID 60 (D): H 8.311 8.311 8.133 0.178 RESID 61 (S): N 112.650 112.650 110.261 2.389 RESID 61 (S): HA 4.630 4.630 4.409 0.221 RESID 61 (S): CA 56.180 56.180 58.540 -2.360 RESID 61 (S): CB 61.843 61.843 63.658 -1.815 RESID 61 (S): H 7.588 7.588 8.040 -0.452 RESID 62 (H): N 119.790 119.790 122.108 -2.318 RESID 62 (H): HA 4.047 4.047 4.736 -0.689 RESID 62 (H): CA 56.919 56.919 57.427 -0.508 RESID 62 (H): CB 27.524 27.524 30.501 -2.977 RESID 62 (H): H 8.029 8.029 8.140 -0.111 RESID 63 (G): N 113.301 113.301 108.164 5.137 RESID 63 (G): CA 43.653 43.653 44.540 -0.887 RESID 63 (G): H 8.733 8.733 8.040 0.693 RESID 64 (L): N 120.664 120.664 119.657 1.007 RESID 64 (L): HA 4.386 4.386 5.190 -0.804 RESID 64 (L): CA 54.893 54.893 54.196 0.697 RESID 64 (L): CB 41.463 41.463 47.065 -5.602 RESID 64 (L): H 7.679 7.679 7.780 -0.101 RESID 65 (A): N 108.346 108.346 121.641 -13.295 RESID 65 (A): HA 5.402 5.402 4.817 0.585 RESID 65 (A): CA 49.267 49.267 50.675 -1.409 RESID 65 (A): CB 21.555 21.555 21.401 0.155 RESID 65 (A): H 9.874 9.874 8.559 1.315 RESID 66 (S): N 115.951 115.951 119.543 -3.592 RESID 66 (S): HA 4.909 4.909 5.224 -0.315 RESID 66 (S): CA 56.645 56.645 56.761 -0.116 RESID 66 (S): CB 63.823 63.823 64.397 -0.574 RESID 66 (S): H 8.938 8.938 8.759 0.179 RESID 67 (T): N 113.596 113.596 121.462 -7.866 RESID 67 (T): HA 4.649 4.649 4.769 -0.120 RESID 67 (T): CA 59.216 59.216 61.827 -2.611 RESID 67 (T): CB 69.006 69.006 71.872 -2.866 RESID 67 (T): H 8.258 8.258 8.559 -0.301 RESID 68 (L): N 124.151 124.151 123.779 0.372 RESID 68 (L): HA 4.356 4.356 4.742 -0.386 RESID 68 (L): CA 55.112 55.112 54.764 0.348 RESID 68 (L): CB 42.915 42.915 41.486 1.429 RESID 68 (L): H 8.616 8.616 8.305 0.311 RESID 69 (N): N 115.821 115.821 116.059 -0.238 RESID 69 (N): HA 4.644 4.644 4.848 -0.204 RESID 69 (N): CA 51.456 51.456 51.926 -0.470 RESID 69 (N): CB 42.306 42.306 40.514 1.792 RESID 69 (N): H 7.965 7.965 7.786 0.179 RESID 70 (Q): N 114.564 114.564 118.738 -4.174 RESID 70 (Q): HA 3.925 3.925 4.683 -0.758 RESID 70 (Q): CA 55.237 55.237 55.376 -0.139 RESID 70 (Q): CB 29.006 29.006 28.508 0.498 RESID 70 (Q): H 8.287 8.287 8.669 -0.382 RESID 71 (G): N 108.006 108.006 108.401 -0.395 RESID 71 (G): CA 43.686 43.686 44.838 -1.152 RESID 71 (G): H 8.520 8.520 8.138 0.382 RESID 72 (N): N 117.785 117.785 118.184 -0.399 RESID 72 (N): HA 5.473 5.473 4.911 0.562 RESID 72 (N): CA 51.691 51.691 51.963 -0.272 RESID 72 (N): CB 39.896 39.896 40.830 -0.934 RESID 72 (N): H 8.420 8.420 8.453 -0.033 RESID 73 (V): N 115.848 115.848 118.257 -2.409 RESID 73 (V): HA 4.531 4.531 4.191 0.340 RESID 73 (V): CA 58.975 58.975 59.739 -0.763 RESID 73 (V): CB 35.179 35.179 34.732 0.447 RESID 73 (V): H 8.990 8.990 8.042 0.948 RESID 74 (K): N 123.195 123.195 122.957 0.238 RESID 74 (K): HA 5.156 5.156 4.545 0.611 RESID 74 (K): CA 53.881 53.881 54.867 -0.986 RESID 74 (K): CB 33.597 33.597 33.593 0.004 RESID 74 (K): H 8.715 8.715 8.432 0.283 RESID 75 (V): N 129.522 129.522 129.427 0.095 RESID 75 (V): HA 4.542 4.542 5.304 -0.762 RESID 75 (V): CA 60.816 60.816 60.825 -0.009 RESID 75 (V): CB 32.483 32.483 33.443 -0.960 RESID 75 (V): H 8.975 8.975 9.152 -0.177 RESID 76 (T): N 120.548 120.548 121.108 -0.560 RESID 76 (T): HA 5.066 5.066 4.717 0.349 RESID 76 (T): CA 59.783 59.783 60.572 -0.789 RESID 76 (T): CB 70.733 70.733 71.611 -0.878 RESID 76 (T): H 8.650 8.650 9.230 -0.580 RESID 77 (A): N 126.454 126.454 125.200 1.254 RESID 77 (A): HA 4.380 4.380 5.171 -0.791 RESID 77 (A): CA 48.430 48.430 50.374 -1.944 RESID 77 (A): CB 20.544 20.544 22.036 -1.492 RESID 77 (A): H 8.674 8.674 7.971 0.703 RESID 78 (S): N 113.568 113.568 114.353 -0.785 RESID 78 (S): HA 5.376 5.376 4.702 0.674 RESID 78 (S): CA 56.077 56.077 58.052 -1.975 RESID 78 (S): CB 65.730 65.730 66.297 -0.567 RESID 78 (S): H 8.117 8.117 7.941 0.176 RESID 79 (I): N 121.071 121.071 124.263 -3.192 RESID 79 (I): HA 4.141 4.141 4.368 -0.227 RESID 79 (I): CA 61.124 61.124 60.132 0.992 RESID 79 (I): CB 38.809 38.809 40.803 -1.994 RESID 79 (I): H 8.446 8.446 7.619 0.827 RESID 80 (G): N 117.157 117.157 115.054 2.103 RESID 80 (G): CA 46.006 46.006 46.544 -0.538 RESID 80 (G): H 8.899 8.899 8.642 0.257 RESID 81 (G): N 110.716 110.716 111.052 -0.336 RESID 81 (G): CA 44.378 44.378 45.203 -0.825 RESID 81 (G): H 8.742 8.742 7.998 0.744 RESID 82 (I): N 124.112 124.112 122.153 1.959 RESID 82 (I): HA 4.200 4.200 4.238 -0.038 RESID 82 (I): CA 59.033 59.033 60.085 -1.052 RESID 82 (I): CB 36.777 36.777 38.755 -1.978 RESID 82 (I): H 8.188 8.188 7.878 0.310 RESID 83 (Q): N 122.453 122.453 122.405 0.048 RESID 83 (Q): HA 5.395 5.395 4.903 0.492 RESID 83 (Q): CA 53.020 53.020 54.135 -1.115 RESID 83 (Q): CB 32.515 32.515 32.755 -0.240 RESID 83 (Q): H 8.423 8.423 8.146 0.277 RESID 84 (G): N 111.437 111.437 107.423 4.014 RESID 84 (G): CA 43.698 43.698 43.837 -0.139 RESID 84 (G): H 8.931 8.931 8.057 0.874 RESID 85 (S): N 113.877 113.877 114.759 -0.882 RESID 85 (S): HA 5.841 5.841 4.880 0.961 RESID 85 (S): CA 56.264 56.264 57.328 -1.064 RESID 85 (S): CB 66.946 66.946 66.458 0.488 RESID 85 (S): H 8.710 8.710 8.199 0.511 RESID 86 (T): N 115.389 115.389 115.724 -0.335 RESID 86 (T): HA 4.772 4.772 4.538 0.234 RESID 86 (T): CA 60.313 60.313 61.776 -1.464 RESID 86 (T): CB 69.953 69.953 71.592 -1.639 RESID 86 (T): H 8.854 8.854 9.116 -0.262 RESID 87 (D): N 124.623 124.623 125.357 -0.734 RESID 87 (D): HA 5.436 5.436 5.018 0.418 RESID 87 (D): CA 53.796 53.796 52.923 0.873 RESID 87 (D): CB 42.010 42.010 43.498 -1.488 RESID 87 (D): H 7.953 7.953 8.535 -0.582 RESID 88 (F): N 123.577 123.577 121.822 1.755 RESID 88 (F): HA 4.931 4.931 5.685 -0.754 RESID 88 (F): CA 56.968 56.968 55.545 1.423 RESID 88 (F): CB 42.884 42.884 42.946 -0.062 RESID 88 (F): H 9.094 9.094 7.954 1.140 RESID 89 (K): N 126.965 126.965 124.144 2.821 RESID 89 (K): HA 5.038 5.038 4.729 0.309 RESID 89 (K): CA 53.889 53.889 55.348 -1.459 RESID 89 (K): CB 34.669 34.669 36.025 -1.356 RESID 89 (K): H 7.269 7.269 8.228 -0.959 RESID 90 (V): N 126.148 126.148 129.261 -3.113 RESID 90 (V): HA 5.011 5.011 5.341 -0.330 RESID 90 (V): CA 59.547 59.547 60.844 -1.297 RESID 90 (V): CB 30.948 30.948 33.543 -2.595 RESID 90 (V): H 9.086 9.086 8.879 0.207 RESID 91 (T): N 120.506 120.506 117.486 3.020 RESID 91 (T): HA 4.568 4.568 4.711 -0.143 RESID 91 (T): CA 59.348 59.348 59.411 -0.063 RESID 91 (T): CB 68.970 68.970 72.010 -3.040 RESID 91 (T): H 8.757 8.757 7.969 0.788 N HA C CA CB H RESID 3 (A): 0.792 -0.496 ----- 0.070 -2.740 0.441 RESID 4 (A): 0.773 -0.090 ----- -0.425 -1.047 -0.150 RESID 5 (L): 3.636 -0.756 ----- -0.744 -0.916 0.036 RESID 6 (V): 4.117 -0.186 ----- 0.033 -1.134 1.221 RESID 7 (S): -0.377 -0.291 ----- -0.999 -1.621 0.021 RESID 8 (I): 0.931 -0.339 ----- -0.026 -0.508 0.187 RESID 9 (S): 0.507 0.007 ----- -2.082 0.941 0.190 RESID 10 (V): 5.515 0.248 ----- 1.004 -0.389 0.802 RESID 11 (S): -0.029 ----- ----- ----- 0.652 0.462 RESID 12 (P): ----- 0.317 ----- -2.026 1.938 ----- RESID 13 (T): -2.851 0.258 ----- -1.548 -0.555 0.258 RESID 14 (N): -1.290 -0.473 ----- 1.438 -1.511 -0.086 RESID 15 (S): -3.835 -0.260 ----- -1.811 -1.337 0.982 RESID 16 (T): -0.040 -0.006 ----- -2.107 0.288 -0.391 RESID 17 (V): 4.640 -0.259 ----- 0.043 -0.081 -0.602 RESID 18 (A): 0.470 -0.180 ----- -0.756 -0.735 -0.538 RESID 19 (K): -3.009 -0.534 ----- 0.394 -1.300 -0.290 RESID 20 (G): 4.406 ----- ----- -1.832 ----- -0.017 RESID 21 (L): -0.891 -0.027 ----- -0.977 -5.289 0.222 RESID 22 (Q): 1.122 -0.037 ----- -0.361 -1.183 0.114 RESID 23 (E): -2.703 0.088 ----- -1.350 -0.272 -0.310 RESID 24 (N): 7.632 -0.227 ----- 0.498 -1.191 1.455 RESID 25 (F): 4.402 -0.133 ----- 0.077 -3.389 0.491 RESID 26 (K): -0.145 0.433 ----- -2.639 -2.226 0.485 RESID 27 (A): 0.746 0.362 ----- -2.241 -0.986 0.261 RESID 28 (T): 0.511 0.129 ----- -0.810 -0.752 0.758 RESID 29 (G): 1.301 ----- ----- 0.193 ----- 0.518 RESID 30 (I): -0.096 0.113 ----- 0.472 -3.818 -0.801 RESID 31 (F): 3.303 0.288 ----- 0.233 -1.354 -0.371 RESID 32 (T): -3.739 0.287 ----- -1.768 -0.013 0.309 RESID 33 (D): -1.985 -0.008 ----- -1.711 -2.192 -0.570 RESID 34 (N): -0.879 -0.014 ----- -0.010 -0.561 0.442 RESID 35 (S): 0.540 -0.203 ----- 0.256 -0.553 0.043 RESID 36 (N): -8.204 -2.264 ----- -2.530 1.737 -0.076 RESID 37 (S): -4.165 -0.008 ----- -0.800 -2.263 -0.502 RESID 38 (D): 0.553 0.326 ----- 0.211 -1.179 0.264 RESID 39 (I): 0.906 1.115 ----- -2.598 1.317 -0.069 RESID 40 (T): 5.994 0.277 ----- ----- -0.493 0.572 RESID 41 (D): -4.582 -1.173 ----- -0.207 -1.969 0.152 RESID 42 (Q): -0.575 0.089 ----- -0.580 2.736 0.039 RESID 43 (V): -13.850 0.089 ----- -3.343 -0.397 -1.355 RESID 44 (T): -9.369 -0.199 ----- -0.375 0.246 1.084 RESID 45 (W): 4.992 0.363 ----- -0.947 -1.363 1.673 RESID 46 (D): 1.079 -0.125 ----- -0.738 0.725 0.632 RESID 47 (S): -4.600 -0.059 ----- -3.897 -0.098 -0.082 RESID 48 (S): 0.018 -0.039 ----- 0.095 -1.524 -0.057 RESID 49 (N): 2.027 0.285 ----- -1.201 -1.221 -0.316 RESID 50 (T): 5.464 -0.021 ----- -0.101 -2.898 0.738 RESID 51 (D): -2.003 -0.142 ----- -0.481 -3.126 0.120 RESID 52 (I): -1.573 -0.360 ----- 0.282 -0.944 -0.641 RESID 53 (L): -5.065 -0.137 ----- -0.008 1.155 -0.319 RESID 54 (S): 5.534 0.094 ----- -2.514 -1.025 0.007 RESID 55 (I): -0.548 0.400 ----- -0.690 2.976 0.504 RESID 56 (S): -3.095 -0.396 ----- -0.807 -2.417 -0.484 RESID 57 (N): 1.093 0.093 ----- 0.454 1.325 0.182 RESID 58 (A): -2.040 -0.050 ----- -1.296 -0.960 -0.089 RESID 59 (S): -2.751 0.515 ----- -0.629 -0.971 -0.215 RESID 60 (D): -3.539 0.123 ----- -3.360 -1.392 0.178 RESID 61 (S): 2.389 0.221 ----- -2.360 -1.815 -0.452 RESID 62 (H): -2.318 -0.689 ----- -0.508 -2.977 -0.111 RESID 63 (G): 5.137 ----- ----- -0.887 ----- 0.693 RESID 64 (L): 1.007 -0.804 ----- 0.697 -5.602 -0.101 RESID 65 (A): -13.295 0.585 ----- -1.409 0.155 1.315 RESID 66 (S): -3.592 -0.315 ----- -0.116 -0.574 0.179 RESID 67 (T): -7.866 -0.120 ----- -2.611 -2.866 -0.301 RESID 68 (L): 0.372 -0.386 ----- 0.348 1.429 0.311 RESID 69 (N): -0.238 -0.204 ----- -0.470 1.792 0.179 RESID 70 (Q): -4.174 -0.758 ----- -0.139 0.498 -0.382 RESID 71 (G): -0.395 ----- ----- -1.152 ----- 0.382 RESID 72 (N): -0.399 0.562 ----- -0.272 -0.934 -0.033 RESID 73 (V): -2.409 0.340 ----- -0.763 0.447 0.948 RESID 74 (K): 0.238 0.611 ----- -0.986 0.004 0.283 RESID 75 (V): 0.095 -0.762 ----- -0.009 -0.960 -0.177 RESID 76 (T): -0.560 0.349 ----- -0.789 -0.878 -0.580 RESID 77 (A): 1.254 -0.791 ----- -1.944 -1.492 0.703 RESID 78 (S): -0.785 0.674 ----- -1.975 -0.567 0.176 RESID 79 (I): -3.192 -0.227 ----- 0.992 -1.994 0.827 RESID 80 (G): 2.103 ----- ----- -0.538 ----- 0.257 RESID 81 (G): -0.336 ----- ----- -0.825 ----- 0.744 RESID 82 (I): 1.959 -0.038 ----- -1.052 -1.978 0.310 RESID 83 (Q): 0.048 0.492 ----- -1.115 -0.240 0.277 RESID 84 (G): 4.014 ----- ----- -0.139 ----- 0.874 RESID 85 (S): -0.882 0.961 ----- -1.064 0.488 0.511 RESID 86 (T): -0.335 0.234 ----- -1.464 -1.639 -0.262 RESID 87 (D): -0.734 0.418 ----- 0.873 -1.488 -0.582 RESID 88 (F): 1.755 -0.754 ----- 1.423 -0.062 1.140 RESID 89 (K): 2.821 0.309 ----- -1.459 -1.356 -0.959 RESID 90 (V): -3.113 -0.330 ----- -1.297 -2.595 0.207 RESID 91 (T): 3.020 -0.143 ----- -0.063 -3.040 0.788 DATA CS_STAT_INFO N RMS: 3.756 ppm Count: 88 Average Difference: 0.378 +/- 3.758 ppm DATA CS_STAT_INFO HA RMS: 0.510 ppm Count: 94 Average Difference: 0.074 +/- 0.508 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.342 ppm Count: 88 Average Difference: 0.797 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.776 ppm Count: 83 Average Difference: 0.903 +/- 1.538 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 88 Average Difference: -0.167 +/- 0.552 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.497 -0.220 RESID 2 (P): CA 61.221 61.221 62.689 -1.468 RESID 2 (P): CB 31.416 31.416 32.763 -1.347 RESID 3 (A): N 123.804 123.804 124.133 -0.329 RESID 3 (A): HA 4.206 4.206 4.466 -0.260 RESID 3 (A): CA 51.395 51.395 50.845 0.550 RESID 3 (A): CB 18.840 18.840 19.227 -0.387 RESID 3 (A): H 8.647 8.647 8.190 0.457 RESID 4 (A): N 124.059 124.059 126.550 -2.491 RESID 4 (A): HA 4.709 4.709 4.726 -0.017 RESID 4 (A): CA 50.022 50.022 49.998 0.024 RESID 4 (A): CB 19.897 19.897 21.098 -1.201 RESID 4 (A): H 8.239 8.239 8.302 -0.063 RESID 5 (L): N 124.019 124.019 121.238 2.781 RESID 5 (L): HA 3.372 3.372 4.660 -1.288 RESID 5 (L): CA 55.008 55.008 56.650 -1.642 RESID 5 (L): CB 41.242 41.242 42.114 -0.872 RESID 5 (L): H 8.560 8.560 8.683 -0.123 RESID 6 (V): N 123.356 123.356 120.474 2.882 RESID 6 (V): HA 4.097 4.097 4.317 -0.220 RESID 6 (V): CA 62.340 62.340 62.202 0.138 RESID 6 (V): CB 32.948 32.948 34.229 -1.281 RESID 6 (V): H 9.119 9.119 8.080 1.039 RESID 7 (S): N 112.134 112.134 112.394 -0.260 RESID 7 (S): HA 4.445 4.445 4.758 -0.313 RESID 7 (S): CA 56.349 56.349 57.107 -0.758 RESID 7 (S): CB 64.361 64.361 65.731 -1.370 RESID 7 (S): H 7.680 7.680 7.582 0.098 RESID 8 (I): N 118.674 118.674 116.291 2.383 RESID 8 (I): HA 4.673 4.673 5.009 -0.336 RESID 8 (I): CA 59.146 59.146 59.842 -0.696 RESID 8 (I): CB 41.674 41.674 42.463 -0.789 RESID 8 (I): H 8.354 8.354 8.125 0.229 RESID 9 (S): N 121.318 121.318 119.789 1.529 RESID 9 (S): HA 4.863 4.863 4.927 -0.064 RESID 9 (S): CA 55.381 55.381 57.069 -1.688 RESID 9 (S): CB 64.243 64.243 63.659 0.584 RESID 9 (S): H 9.028 9.028 8.719 0.309 RESID 10 (V): N 127.509 127.509 121.831 5.678 RESID 10 (V): HA 5.050 5.050 4.639 0.411 RESID 10 (V): CA 60.912 60.912 60.687 0.225 RESID 10 (V): CB 33.387 33.387 34.140 -0.753 RESID 10 (V): H 8.911 8.911 8.340 0.571 RESID 11 (S): N 121.861 121.861 122.336 -0.475 RESID 11 (S): CB 64.373 64.373 63.139 1.234 RESID 11 (S): H 9.205 9.205 8.673 0.532 RESID 12 (P): HA 4.704 4.704 4.536 0.168 RESID 12 (P): CA 60.899 60.899 62.779 -1.880 RESID 12 (P): CB 34.089 34.089 32.104 1.985 RESID 13 (T): N 116.138 116.138 116.080 0.058 RESID 13 (T): HA 4.770 4.770 4.561 0.209 RESID 13 (T): CA 60.153 60.153 60.894 -0.741 RESID 13 (T): CB 69.426 69.426 69.645 -0.219 RESID 13 (T): H 8.679 8.679 8.528 0.151 RESID 14 (N): N 124.457 124.457 124.040 0.417 RESID 14 (N): HA 4.695 4.695 5.123 -0.428 RESID 14 (N): CA 53.128 53.128 52.336 0.792 RESID 14 (N): CB 36.593 36.593 38.169 -1.575 RESID 14 (N): H 8.710 8.710 8.817 -0.107 RESID 15 (S): N 113.673 113.673 118.097 -4.424 RESID 15 (S): HA 4.648 4.648 4.893 -0.245 RESID 15 (S): CA 55.644 55.644 57.093 -1.449 RESID 15 (S): CB 63.953 63.953 65.549 -1.596 RESID 15 (S): H 9.127 9.127 8.056 1.071 RESID 16 (T): N 113.579 113.579 113.346 0.233 RESID 16 (T): HA 4.976 4.976 5.039 -0.063 RESID 16 (T): CA 58.445 58.445 60.973 -2.528 RESID 16 (T): CB 70.534 70.534 70.437 0.097 RESID 16 (T): H 7.962 7.962 8.323 -0.361 RESID 17 (V): N 121.479 121.479 122.940 -1.461 RESID 17 (V): HA 4.320 4.320 4.420 -0.100 RESID 17 (V): CA 59.937 59.937 59.750 0.187 RESID 17 (V): CB 35.404 35.404 35.800 -0.396 RESID 17 (V): H 7.969 7.969 8.452 -0.483 RESID 18 (A): N 126.014 126.014 126.657 -0.643 RESID 18 (A): HA 4.175 4.175 4.316 -0.141 RESID 18 (A): CA 50.963 50.963 51.483 -0.520 RESID 18 (A): CB 18.922 18.922 19.595 -0.673 RESID 18 (A): H 7.756 7.756 8.222 -0.466 RESID 19 (K): N 119.741 119.741 121.167 -1.426 RESID 19 (K): HA 3.487 3.487 4.013 -0.526 RESID 19 (K): CA 57.772 57.772 57.398 0.374 RESID 19 (K): CB 31.602 31.602 33.013 -1.411 RESID 19 (K): H 7.893 7.893 8.411 -0.518 RESID 20 (G): N 116.709 116.709 112.920 3.789 RESID 20 (G): CA 43.763 43.763 45.366 -1.603 RESID 20 (G): H 8.615 8.615 8.758 -0.143 RESID 21 (L): N 123.004 123.004 122.938 0.066 RESID 21 (L): HA 4.588 4.588 4.524 0.064 RESID 21 (L): CA 53.365 53.365 54.514 -1.149 RESID 21 (L): CB 40.962 40.962 45.592 -4.630 RESID 21 (L): H 8.013 8.013 7.713 0.300 RESID 22 (Q): N 117.504 117.504 116.517 0.987 RESID 22 (Q): HA 5.128 5.128 4.861 0.267 RESID 22 (Q): CA 53.669 53.669 54.224 -0.555 RESID 22 (Q): CB 30.914 30.914 32.393 -1.479 RESID 22 (Q): H 8.223 8.223 8.095 0.128 RESID 23 (E): N 118.125 118.125 119.993 -1.868 RESID 23 (E): HA 4.563 4.563 4.391 0.172 RESID 23 (E): CA 52.867 52.867 55.167 -2.300 RESID 23 (E): CB 32.874 32.874 31.970 0.904 RESID 23 (E): H 8.188 8.188 8.039 0.149 RESID 24 (N): N 125.841 125.841 123.941 1.900 RESID 24 (N): HA 4.778 4.778 4.758 0.020 RESID 24 (N): CA 52.511 52.511 52.356 0.155 RESID 24 (N): CB 39.746 39.746 40.112 -0.366 RESID 24 (N): H 9.391 9.391 8.501 0.890 RESID 25 (F): N 122.823 122.823 120.329 2.494 RESID 25 (F): HA 4.651 4.651 4.851 -0.200 RESID 25 (F): CA 57.123 57.123 55.726 1.397 RESID 25 (F): CB 39.059 39.059 40.196 -1.137 RESID 25 (F): H 8.062 8.062 8.061 0.001 RESID 26 (K): N 119.114 119.114 118.381 0.733 RESID 26 (K): HA 5.244 5.244 4.792 0.452 RESID 26 (K): CA 52.976 52.976 55.648 -2.672 RESID 26 (K): CB 34.661 34.661 36.696 -2.035 RESID 26 (K): H 9.255 9.255 8.460 0.795 RESID 27 (A): N 125.586 125.586 123.733 1.853 RESID 27 (A): HA 5.262 5.262 4.845 0.417 RESID 27 (A): CA 48.817 48.817 50.838 -2.021 RESID 27 (A): CB 21.160 21.160 22.029 -0.869 RESID 27 (A): H 9.120 9.120 8.802 0.318 RESID 28 (T): N 120.627 120.627 119.859 0.768 RESID 28 (T): HA 4.837 4.837 4.680 0.157 RESID 28 (T): CA 60.566 60.566 61.787 -1.221 RESID 28 (T): CB 69.478 69.478 70.456 -0.978 RESID 28 (T): H 9.062 9.062 8.315 0.747 RESID 29 (G): N 115.788 115.788 114.351 1.437 RESID 29 (G): CA 44.316 44.316 43.736 0.580 RESID 29 (G): H 9.663 9.663 9.153 0.510 RESID 30 (I): N 123.085 123.085 123.596 -0.511 RESID 30 (I): HA 4.778 4.778 4.270 0.508 RESID 30 (I): CA 59.388 59.388 58.311 1.077 RESID 30 (I): CB 36.883 36.883 40.736 -3.853 RESID 30 (I): H 7.914 7.914 8.789 -0.875 RESID 31 (F): N 125.209 125.209 121.038 4.171 RESID 31 (F): HA 5.370 5.370 5.228 0.142 RESID 31 (F): CA 56.487 56.487 55.776 0.711 RESID 31 (F): CB 41.153 41.153 42.672 -1.519 RESID 31 (F): H 8.316 8.316 7.843 0.473 RESID 32 (T): N 113.843 113.843 117.582 -3.739 RESID 32 (T): HA 4.404 4.404 4.178 0.226 RESID 32 (T): CA 64.157 64.157 65.832 -1.675 RESID 32 (T): CB 68.540 68.540 68.832 -0.292 RESID 32 (T): H 9.335 9.335 9.091 0.244 RESID 33 (D): N 118.800 118.800 120.521 -1.721 RESID 33 (D): HA 4.621 4.621 4.638 -0.017 RESID 33 (D): CA 51.963 51.963 53.496 -1.533 RESID 33 (D): CB 38.494 38.494 40.394 -1.900 RESID 33 (D): H 7.689 7.689 8.253 -0.564 RESID 34 (N): N 112.995 112.995 113.492 -0.497 RESID 34 (N): HA 4.348 4.348 4.373 -0.025 RESID 34 (N): CA 54.346 54.346 54.353 -0.007 RESID 34 (N): CB 36.490 36.490 36.922 -0.432 RESID 34 (N): H 8.370 8.370 7.855 0.515 RESID 35 (S): N 115.545 115.545 114.446 1.099 RESID 35 (S): HA 4.413 4.413 4.647 -0.234 RESID 35 (S): CA 57.882 57.882 57.180 0.702 RESID 35 (S): CB 63.770 63.770 64.259 -0.489 RESID 35 (S): H 7.990 7.990 7.972 0.018 RESID 36 (N): N 116.053 116.053 125.276 -9.223 RESID 36 (N): HA 2.890 2.890 4.997 -2.107 RESID 36 (N): CA 50.674 50.674 53.258 -2.584 RESID 36 (N): CB 41.799 41.799 40.022 1.777 RESID 36 (N): H 8.518 8.518 8.724 -0.206 RESID 37 (S): N 113.191 113.191 116.310 -3.119 RESID 37 (S): HA 4.715 4.715 4.782 -0.067 RESID 37 (S): CA 56.801 56.801 56.904 -0.103 RESID 37 (S): CB 64.872 64.872 66.184 -1.312 RESID 37 (S): H 8.667 8.667 8.805 -0.138 RESID 38 (D): N 123.962 123.962 121.901 2.061 RESID 38 (D): HA 4.987 4.987 4.756 0.231 RESID 38 (D): CA 54.201 54.201 53.425 0.777 RESID 38 (D): CB 39.929 39.929 41.163 -1.234 RESID 38 (D): H 8.848 8.848 8.544 0.304 RESID 39 (I): N 121.216 121.216 120.478 0.738 RESID 39 (I): HA 4.871 4.871 3.769 1.102 RESID 39 (I): CA 59.707 59.707 62.188 -2.481 RESID 39 (I): CB 37.086 37.086 35.956 1.130 RESID 39 (I): H 8.815 8.815 8.504 0.311 RESID 40 (T): N 122.867 122.867 115.403 7.464 RESID 40 (T): HA 4.288 4.288 4.062 0.226 RESID 40 (T): CB 68.527 68.527 68.811 -0.284 RESID 40 (T): H 8.679 8.679 8.376 0.303 RESID 41 (D): N 114.081 114.081 118.667 -4.586 RESID 41 (D): HA 3.698 3.698 4.785 -1.087 RESID 41 (D): CA 53.478 53.478 54.300 -0.822 RESID 41 (D): CB 38.718 38.718 40.797 -2.079 RESID 41 (D): H 8.539 8.539 8.353 0.186 RESID 42 (Q): N 117.087 117.087 116.949 0.138 RESID 42 (Q): HA 4.151 4.151 3.935 0.216 RESID 42 (Q): CA 55.536 55.536 55.848 -0.312 RESID 42 (Q): CB 30.216 30.216 27.357 2.859 RESID 42 (Q): H 7.718 7.718 7.455 0.263 RESID 43 (V): N 109.916 109.916 122.841 -12.925 RESID 43 (V): HA 4.089 4.089 4.101 -0.012 RESID 43 (V): CA 58.840 58.840 61.398 -2.558 RESID 43 (V): CB 31.273 31.273 32.837 -1.564 RESID 43 (V): H 6.902 6.902 8.058 -1.156 RESID 44 (T): N 116.272 116.272 125.741 -9.469 RESID 44 (T): HA 4.315 4.315 4.056 0.259 RESID 44 (T): CA 61.651 61.651 61.816 -0.165 RESID 44 (T): CB 68.890 68.890 69.342 -0.452 RESID 44 (T): H 8.787 8.787 7.754 1.033 RESID 45 (W): N 132.098 132.098 125.516 6.582 RESID 45 (W): HA 5.245 5.245 4.800 0.445 RESID 45 (W): CA 55.387 55.387 55.451 -0.064 RESID 45 (W): CB 30.077 30.077 31.242 -1.165 RESID 45 (W): H 10.351 10.351 8.165 2.186 RESID 46 (D): N 121.897 121.897 121.870 0.027 RESID 46 (D): HA 4.857 4.857 5.037 -0.180 RESID 46 (D): CA 52.797 52.797 53.468 -0.670 RESID 46 (D): CB 45.075 45.075 45.601 -0.526 RESID 46 (D): H 9.471 9.471 8.464 1.007 RESID 47 (S): N 113.805 113.805 117.515 -3.710 RESID 47 (S): HA 5.043 5.043 5.414 -0.371 RESID 47 (S): CA 53.059 53.059 57.123 -4.064 RESID 47 (S): CB 64.880 64.880 65.927 -1.047 RESID 47 (S): H 8.502 8.502 8.475 0.027 RESID 48 (S): N 119.614 119.614 118.319 1.295 RESID 48 (S): HA 4.264 4.264 4.251 0.013 RESID 48 (S): CA 59.404 59.404 60.196 -0.792 RESID 48 (S): CB 62.026 62.026 63.417 -1.391 RESID 48 (S): H 8.517 8.517 8.792 -0.275 RESID 49 (N): N 118.260 118.260 116.200 2.060 RESID 49 (N): HA 4.898 4.898 4.548 0.350 RESID 49 (N): CA 52.841 52.841 54.284 -1.443 RESID 49 (N): CB 37.720 37.720 38.600 -0.880 RESID 49 (N): H 7.816 7.816 8.319 -0.503 RESID 50 (T): N 119.288 119.288 117.611 1.677 RESID 50 (T): HA 4.541 4.541 4.482 0.059 RESID 50 (T): CA 62.137 62.137 63.350 -1.213 RESID 50 (T): CB 67.100 67.100 70.287 -3.187 RESID 50 (T): H 9.049 9.049 8.401 0.648 RESID 51 (D): N 118.825 118.825 120.680 -1.855 RESID 51 (D): HA 4.586 4.586 4.789 -0.203 RESID 51 (D): CA 54.690 54.690 54.716 -0.026 RESID 51 (D): CB 39.658 39.658 42.977 -3.320 RESID 51 (D): H 8.251 8.251 8.443 -0.192 RESID 52 (I): N 118.411 118.411 121.220 -2.809 RESID 52 (I): HA 3.925 3.925 4.392 -0.467 RESID 52 (I): CA 61.681 61.681 61.333 0.348 RESID 52 (I): CB 38.896 38.896 39.413 -0.517 RESID 52 (I): H 7.169 7.169 8.390 -1.221 RESID 53 (L): N 120.126 120.126 123.420 -3.294 RESID 53 (L): HA 5.021 5.021 5.257 -0.236 RESID 53 (L): CA 53.281 53.281 53.755 -0.474 RESID 53 (L): CB 46.405 46.405 46.035 0.370 RESID 53 (L): H 7.876 7.876 8.078 -0.202 RESID 54 (S): N 122.252 122.252 116.462 5.790 RESID 54 (S): HA 4.959 4.959 4.919 0.040 RESID 54 (S): CA 54.724 54.724 57.411 -2.687 RESID 54 (S): CB 64.417 64.417 66.344 -1.927 RESID 54 (S): H 8.650 8.650 8.794 -0.144 RESID 55 (I): N 123.973 123.973 123.377 0.596 RESID 55 (I): HA 4.901 4.901 4.847 0.054 RESID 55 (I): CA 58.868 58.868 59.972 -1.104 RESID 55 (I): CB 41.418 41.418 40.486 0.932 RESID 55 (I): H 9.081 9.081 8.583 0.498 RESID 56 (S): N 119.540 119.540 122.229 -2.689 RESID 56 (S): HA 4.387 4.387 4.644 -0.257 RESID 56 (S): CA 56.626 56.626 57.679 -1.053 RESID 56 (S): CB 63.106 63.106 64.292 -1.186 RESID 56 (S): H 7.905 7.905 8.257 -0.352 RESID 57 (N): N 124.207 124.207 122.295 1.912 RESID 57 (N): HA 5.019 5.019 5.436 -0.417 RESID 57 (N): CA 52.469 52.469 52.560 -0.091 RESID 57 (N): CB 40.090 40.090 38.621 1.469 RESID 57 (N): H 8.945 8.945 8.703 0.242 RESID 58 (A): N 124.301 124.301 125.745 -1.444 RESID 58 (A): HA 4.133 4.133 4.882 -0.749 RESID 58 (A): CA 51.287 51.287 50.708 0.579 RESID 58 (A): CB 18.354 18.354 20.447 -2.093 RESID 58 (A): H 8.150 8.150 8.210 -0.060 RESID 59 (S): N 113.299 113.299 113.755 -0.456 RESID 59 (S): HA 4.698 4.698 4.209 0.489 RESID 59 (S): CA 60.003 60.003 60.807 -0.804 RESID 59 (S): CB 62.574 62.574 63.016 -0.441 RESID 59 (S): H 8.377 8.377 8.570 -0.193 RESID 60 (D): N 116.275 116.275 121.588 -5.313 RESID 60 (D): HA 4.661 4.661 4.536 0.125 RESID 60 (D): CA 52.769 52.769 54.986 -2.217 RESID 60 (D): CB 39.712 39.712 40.630 -0.918 RESID 60 (D): H 8.311 8.311 8.133 0.178 RESID 61 (S): N 112.650 112.650 113.286 -0.636 RESID 61 (S): HA 4.630 4.630 4.236 0.394 RESID 61 (S): CA 56.180 56.180 60.145 -3.965 RESID 61 (S): CB 61.843 61.843 62.037 -0.194 RESID 61 (S): H 7.588 7.588 8.288 -0.700 RESID 62 (H): N 119.790 119.790 117.764 2.026 RESID 62 (H): HA 4.047 4.047 4.724 -0.677 RESID 62 (H): CA 56.919 56.919 54.806 2.113 RESID 62 (H): CB 27.524 27.524 30.468 -2.944 RESID 62 (H): H 8.029 8.029 7.844 0.185 RESID 63 (G): N 113.301 113.301 108.299 5.002 RESID 63 (G): CA 43.653 43.653 43.373 0.280 RESID 63 (G): H 8.733 8.733 8.212 0.521 RESID 64 (L): N 120.664 120.664 120.127 0.537 RESID 64 (L): HA 4.386 4.386 4.621 -0.235 RESID 64 (L): CA 54.893 54.893 53.392 1.501 RESID 64 (L): CB 41.463 41.463 45.168 -3.705 RESID 64 (L): H 7.679 7.679 7.135 0.544 RESID 65 (A): N 108.346 108.346 122.630 -14.284 RESID 65 (A): HA 5.402 5.402 4.915 0.487 RESID 65 (A): CA 49.267 49.267 50.351 -1.084 RESID 65 (A): CB 21.555 21.555 20.586 0.969 RESID 65 (A): H 9.874 9.874 8.020 1.854 RESID 66 (S): N 115.951 115.951 119.721 -3.770 RESID 66 (S): HA 4.909 4.909 5.336 -0.427 RESID 66 (S): CA 56.645 56.645 56.496 0.149 RESID 66 (S): CB 63.823 63.823 65.029 -1.206 RESID 66 (S): H 8.938 8.938 8.742 0.196 RESID 67 (T): N 113.596 113.596 115.191 -1.595 RESID 67 (T): HA 4.649 4.649 5.028 -0.379 RESID 67 (T): CA 59.216 59.216 60.902 -1.686 RESID 67 (T): CB 69.006 69.006 70.950 -1.944 RESID 67 (T): H 8.258 8.258 8.509 -0.251 RESID 68 (L): N 124.151 124.151 117.546 6.605 RESID 68 (L): HA 4.356 4.356 4.837 -0.481 RESID 68 (L): CA 55.112 55.112 54.536 0.576 RESID 68 (L): CB 42.915 42.915 42.140 0.775 RESID 68 (L): H 8.616 8.616 8.159 0.457 RESID 69 (N): N 115.821 115.821 118.011 -2.190 RESID 69 (N): HA 4.644 4.644 4.885 -0.241 RESID 69 (N): CA 51.456 51.456 52.763 -1.307 RESID 69 (N): CB 42.306 42.306 42.776 -0.470 RESID 69 (N): H 7.965 7.965 7.747 0.218 RESID 70 (Q): N 114.564 114.564 119.222 -4.658 RESID 70 (Q): HA 3.925 3.925 4.936 -1.011 RESID 70 (Q): CA 55.237 55.237 55.350 -0.113 RESID 70 (Q): CB 29.006 29.006 28.864 0.142 RESID 70 (Q): H 8.287 8.287 8.640 -0.353 RESID 71 (G): N 108.006 108.006 109.107 -1.101 RESID 71 (G): CA 43.686 43.686 43.982 -0.296 RESID 71 (G): H 8.520 8.520 7.704 0.816 RESID 72 (N): N 117.785 117.785 117.750 0.035 RESID 72 (N): HA 5.473 5.473 4.898 0.575 RESID 72 (N): CA 51.691 51.691 51.612 0.079 RESID 72 (N): CB 39.896 39.896 40.267 -0.371 RESID 72 (N): H 8.420 8.420 8.238 0.182 RESID 73 (V): N 115.848 115.848 121.563 -5.715 RESID 73 (V): HA 4.531 4.531 4.213 0.318 RESID 73 (V): CA 58.975 58.975 59.696 -0.721 RESID 73 (V): CB 35.179 35.179 35.908 -0.729 RESID 73 (V): H 8.990 8.990 7.883 1.107 RESID 74 (K): N 123.195 123.195 122.581 0.614 RESID 74 (K): HA 5.156 5.156 4.790 0.366 RESID 74 (K): CA 53.881 53.881 54.563 -0.682 RESID 74 (K): CB 33.597 33.597 33.995 -0.398 RESID 74 (K): H 8.715 8.715 8.643 0.072 RESID 75 (V): N 129.522 129.522 127.087 2.435 RESID 75 (V): HA 4.542 4.542 4.939 -0.397 RESID 75 (V): CA 60.816 60.816 61.437 -0.621 RESID 75 (V): CB 32.483 32.483 33.128 -0.645 RESID 75 (V): H 8.975 8.975 9.260 -0.285 RESID 76 (T): N 120.548 120.548 123.260 -2.712 RESID 76 (T): HA 5.066 5.066 4.716 0.350 RESID 76 (T): CA 59.783 59.783 60.544 -0.760 RESID 76 (T): CB 70.733 70.733 70.918 -0.185 RESID 76 (T): H 8.650 8.650 8.910 -0.260 RESID 77 (A): N 126.454 126.454 127.686 -1.232 RESID 77 (A): HA 4.380 4.380 5.435 -1.055 RESID 77 (A): CA 48.430 48.430 50.255 -1.825 RESID 77 (A): CB 20.544 20.544 22.823 -2.279 RESID 77 (A): H 8.674 8.674 8.142 0.532 RESID 78 (S): N 113.568 113.568 115.558 -1.990 RESID 78 (S): HA 5.376 5.376 4.851 0.525 RESID 78 (S): CA 56.077 56.077 57.704 -1.627 RESID 78 (S): CB 65.730 65.730 65.698 0.032 RESID 78 (S): H 8.117 8.117 8.129 -0.012 RESID 79 (I): N 121.071 121.071 124.675 -3.604 RESID 79 (I): HA 4.141 4.141 4.422 -0.281 RESID 79 (I): CA 61.124 61.124 60.145 0.979 RESID 79 (I): CB 38.809 38.809 41.157 -2.348 RESID 79 (I): H 8.446 8.446 7.763 0.683 RESID 80 (G): N 117.157 117.157 113.969 3.188 RESID 80 (G): CA 46.006 46.006 46.702 -0.696 RESID 80 (G): H 8.899 8.899 8.672 0.227 RESID 81 (G): N 110.716 110.716 110.339 0.377 RESID 81 (G): CA 44.378 44.378 45.012 -0.634 RESID 81 (G): H 8.742 8.742 8.293 0.449 RESID 82 (I): N 124.112 124.112 122.079 2.033 RESID 82 (I): HA 4.200 4.200 4.249 -0.049 RESID 82 (I): CA 59.033 59.033 60.295 -1.262 RESID 82 (I): CB 36.777 36.777 38.636 -1.859 RESID 82 (I): H 8.188 8.188 7.859 0.329 RESID 83 (Q): N 122.453 122.453 122.474 -0.021 RESID 83 (Q): HA 5.395 5.395 5.057 0.338 RESID 83 (Q): CA 53.020 53.020 54.260 -1.240 RESID 83 (Q): CB 32.515 32.515 32.530 -0.015 RESID 83 (Q): H 8.423 8.423 8.238 0.185 RESID 84 (G): N 111.437 111.437 108.247 3.190 RESID 84 (G): CA 43.698 43.698 43.542 0.156 RESID 84 (G): H 8.931 8.931 8.356 0.575 RESID 85 (S): N 113.877 113.877 114.228 -0.351 RESID 85 (S): HA 5.841 5.841 4.881 0.960 RESID 85 (S): CA 56.264 56.264 57.507 -1.243 RESID 85 (S): CB 66.946 66.946 66.445 0.501 RESID 85 (S): H 8.710 8.710 8.228 0.482 RESID 86 (T): N 115.389 115.389 115.920 -0.531 RESID 86 (T): HA 4.772 4.772 4.580 0.192 RESID 86 (T): CA 60.313 60.313 62.230 -1.917 RESID 86 (T): CB 69.953 69.953 72.046 -2.093 RESID 86 (T): H 8.854 8.854 8.853 0.001 RESID 87 (D): N 124.623 124.623 125.373 -0.750 RESID 87 (D): HA 5.436 5.436 5.111 0.325 RESID 87 (D): CA 53.796 53.796 52.881 0.915 RESID 87 (D): CB 42.010 42.010 43.266 -1.256 RESID 87 (D): H 7.953 7.953 8.549 -0.596 RESID 88 (F): N 123.577 123.577 122.451 1.126 RESID 88 (F): HA 4.931 4.931 5.713 -0.782 RESID 88 (F): CA 56.968 56.968 55.470 1.498 RESID 88 (F): CB 42.884 42.884 43.046 -0.162 RESID 88 (F): H 9.094 9.094 8.105 0.989 RESID 89 (K): N 126.965 126.965 124.424 2.541 RESID 89 (K): HA 5.038 5.038 4.564 0.474 RESID 89 (K): CA 53.889 53.889 55.200 -1.311 RESID 89 (K): CB 34.669 34.669 36.041 -1.373 RESID 89 (K): H 7.269 7.269 8.169 -0.900 RESID 90 (V): N 126.148 126.148 128.848 -2.700 RESID 90 (V): HA 5.011 5.011 5.449 -0.438 RESID 90 (V): CA 59.547 59.547 59.701 -0.154 RESID 90 (V): CB 30.948 30.948 32.916 -1.968 RESID 90 (V): H 9.086 9.086 8.343 0.743 RESID 91 (T): N 120.506 120.506 120.749 -0.243 RESID 91 (T): HA 4.568 4.568 4.802 -0.234 RESID 91 (T): CA 59.348 59.348 59.494 -0.146 RESID 91 (T): CB 68.970 68.970 71.603 -2.633 RESID 91 (T): H 8.757 8.757 8.138 0.619 N HA C CA CB H RESID 3 (A): -0.329 -0.260 ----- 0.550 -0.387 0.457 RESID 4 (A): -2.491 -0.017 ----- 0.024 -1.201 -0.063 RESID 5 (L): 2.781 -1.288 ----- -1.642 -0.872 -0.123 RESID 6 (V): 2.882 -0.220 ----- 0.138 -1.281 1.039 RESID 7 (S): -0.260 -0.313 ----- -0.758 -1.370 0.098 RESID 8 (I): 2.383 -0.336 ----- -0.696 -0.789 0.229 RESID 9 (S): 1.529 -0.064 ----- -1.688 0.584 0.309 RESID 10 (V): 5.678 0.411 ----- 0.225 -0.753 0.571 RESID 11 (S): -0.475 ----- ----- ----- 1.234 0.532 RESID 12 (P): ----- 0.168 ----- -1.880 1.985 ----- RESID 13 (T): 0.058 0.209 ----- -0.741 -0.219 0.151 RESID 14 (N): 0.417 -0.428 ----- 0.792 -1.575 -0.107 RESID 15 (S): -4.424 -0.245 ----- -1.449 -1.596 1.071 RESID 16 (T): 0.233 -0.063 ----- -2.528 0.097 -0.361 RESID 17 (V): -1.461 -0.100 ----- 0.187 -0.396 -0.483 RESID 18 (A): -0.643 -0.141 ----- -0.520 -0.673 -0.466 RESID 19 (K): -1.426 -0.526 ----- 0.374 -1.411 -0.518 RESID 20 (G): 3.789 ----- ----- -1.603 ----- -0.143 RESID 21 (L): 0.066 0.064 ----- -1.149 -4.630 0.300 RESID 22 (Q): 0.987 0.267 ----- -0.555 -1.479 0.128 RESID 23 (E): -1.868 0.172 ----- -2.300 0.904 0.149 RESID 24 (N): 1.900 0.020 ----- 0.155 -0.366 0.890 RESID 25 (F): 2.494 -0.200 ----- 1.397 -1.137 0.001 RESID 26 (K): 0.733 0.452 ----- -2.672 -2.035 0.795 RESID 27 (A): 1.853 0.417 ----- -2.021 -0.869 0.318 RESID 28 (T): 0.768 0.157 ----- -1.221 -0.978 0.747 RESID 29 (G): 1.437 ----- ----- 0.580 ----- 0.510 RESID 30 (I): -0.511 0.508 ----- 1.077 -3.853 -0.875 RESID 31 (F): 4.171 0.142 ----- 0.711 -1.519 0.473 RESID 32 (T): -3.739 0.226 ----- -1.675 -0.292 0.244 RESID 33 (D): -1.721 -0.017 ----- -1.533 -1.900 -0.564 RESID 34 (N): -0.497 -0.025 ----- -0.007 -0.432 0.515 RESID 35 (S): 1.099 -0.234 ----- 0.702 -0.489 0.018 RESID 36 (N): -9.223 -2.107 ----- -2.584 1.777 -0.206 RESID 37 (S): -3.119 -0.067 ----- -0.103 -1.312 -0.138 RESID 38 (D): 2.061 0.231 ----- 0.777 -1.234 0.304 RESID 39 (I): 0.738 1.102 ----- -2.481 1.130 0.311 RESID 40 (T): 7.464 0.226 ----- ----- -0.284 0.303 RESID 41 (D): -4.586 -1.087 ----- -0.822 -2.079 0.186 RESID 42 (Q): 0.138 0.216 ----- -0.312 2.859 0.263 RESID 43 (V): -12.925 -0.012 ----- -2.558 -1.564 -1.156 RESID 44 (T): -9.469 0.259 ----- -0.165 -0.452 1.033 RESID 45 (W): 6.582 0.445 ----- -0.064 -1.165 2.186 RESID 46 (D): 0.027 -0.180 ----- -0.670 -0.526 1.007 RESID 47 (S): -3.710 -0.371 ----- -4.064 -1.047 0.027 RESID 48 (S): 1.295 0.013 ----- -0.792 -1.391 -0.275 RESID 49 (N): 2.060 0.350 ----- -1.443 -0.880 -0.503 RESID 50 (T): 1.677 0.059 ----- -1.213 -3.187 0.648 RESID 51 (D): -1.855 -0.203 ----- -0.026 -3.320 -0.192 RESID 52 (I): -2.809 -0.467 ----- 0.348 -0.517 -1.221 RESID 53 (L): -3.294 -0.236 ----- -0.474 0.370 -0.202 RESID 54 (S): 5.790 0.040 ----- -2.687 -1.927 -0.144 RESID 55 (I): 0.596 0.054 ----- -1.104 0.932 0.498 RESID 56 (S): -2.689 -0.257 ----- -1.053 -1.186 -0.352 RESID 57 (N): 1.912 -0.417 ----- -0.091 1.469 0.242 RESID 58 (A): -1.444 -0.749 ----- 0.579 -2.093 -0.060 RESID 59 (S): -0.456 0.489 ----- -0.804 -0.441 -0.193 RESID 60 (D): -5.313 0.125 ----- -2.217 -0.918 0.178 RESID 61 (S): -0.636 0.394 ----- -3.965 -0.194 -0.700 RESID 62 (H): 2.026 -0.677 ----- 2.113 -2.944 0.185 RESID 63 (G): 5.002 ----- ----- 0.280 ----- 0.521 RESID 64 (L): 0.537 -0.235 ----- 1.501 -3.705 0.544 RESID 65 (A): -14.284 0.487 ----- -1.084 0.969 1.854 RESID 66 (S): -3.770 -0.427 ----- 0.149 -1.206 0.196 RESID 67 (T): -1.595 -0.379 ----- -1.686 -1.944 -0.251 RESID 68 (L): 6.605 -0.481 ----- 0.576 0.775 0.457 RESID 69 (N): -2.190 -0.241 ----- -1.307 -0.470 0.218 RESID 70 (Q): -4.658 -1.011 ----- -0.113 0.142 -0.353 RESID 71 (G): -1.101 ----- ----- -0.296 ----- 0.816 RESID 72 (N): 0.035 0.575 ----- 0.079 -0.371 0.182 RESID 73 (V): -5.715 0.318 ----- -0.721 -0.729 1.107 RESID 74 (K): 0.614 0.366 ----- -0.682 -0.398 0.072 RESID 75 (V): 2.435 -0.397 ----- -0.621 -0.645 -0.285 RESID 76 (T): -2.712 0.350 ----- -0.760 -0.185 -0.260 RESID 77 (A): -1.232 -1.055 ----- -1.825 -2.279 0.532 RESID 78 (S): -1.990 0.525 ----- -1.627 0.032 -0.012 RESID 79 (I): -3.604 -0.281 ----- 0.979 -2.348 0.683 RESID 80 (G): 3.188 ----- ----- -0.696 ----- 0.227 RESID 81 (G): 0.377 ----- ----- -0.634 ----- 0.449 RESID 82 (I): 2.033 -0.049 ----- -1.262 -1.859 0.329 RESID 83 (Q): -0.021 0.338 ----- -1.240 -0.015 0.185 RESID 84 (G): 3.190 ----- ----- 0.156 ----- 0.575 RESID 85 (S): -0.351 0.960 ----- -1.243 0.501 0.482 RESID 86 (T): -0.531 0.192 ----- -1.917 -2.093 0.001 RESID 87 (D): -0.750 0.325 ----- 0.915 -1.256 -0.596 RESID 88 (F): 1.126 -0.782 ----- 1.498 -0.162 0.989 RESID 89 (K): 2.541 0.474 ----- -1.311 -1.373 -0.900 RESID 90 (V): -2.700 -0.438 ----- -0.154 -1.968 0.743 RESID 91 (T): -0.243 -0.234 ----- -0.146 -2.633 0.619 DATA CS_STAT_INFO N RMS: 3.666 ppm Count: 88 Average Difference: 0.381 +/- 3.667 ppm DATA CS_STAT_INFO HA RMS: 0.502 ppm Count: 94 Average Difference: 0.074 +/- 0.499 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.365 ppm Count: 88 Average Difference: 0.685 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 1.563 ppm Count: 83 Average Difference: 0.872 +/- 1.304 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 88 Average Difference: -0.193 +/- 0.570 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.629 -0.352 RESID 2 (P): CA 61.221 61.221 62.831 -1.610 RESID 2 (P): CB 31.416 31.416 32.842 -1.426 RESID 3 (A): N 123.804 123.804 123.938 -0.134 RESID 3 (A): HA 4.206 4.206 4.735 -0.529 RESID 3 (A): CA 51.395 51.395 51.565 -0.170 RESID 3 (A): CB 18.840 18.840 21.493 -2.653 RESID 3 (A): H 8.647 8.647 8.247 0.400 RESID 4 (A): N 124.059 124.059 124.905 -0.846 RESID 4 (A): HA 4.709 4.709 4.792 -0.083 RESID 4 (A): CA 50.022 50.022 50.669 -0.647 RESID 4 (A): CB 19.897 19.897 21.230 -1.333 RESID 4 (A): H 8.239 8.239 8.467 -0.228 RESID 5 (L): N 124.019 124.019 120.868 3.151 RESID 5 (L): HA 3.372 3.372 3.738 -0.366 RESID 5 (L): CA 55.008 55.008 55.836 -0.827 RESID 5 (L): CB 41.242 41.242 41.972 -0.730 RESID 5 (L): H 8.560 8.560 8.431 0.129 RESID 6 (V): N 123.356 123.356 119.131 4.225 RESID 6 (V): HA 4.097 4.097 4.373 -0.276 RESID 6 (V): CA 62.340 62.340 62.187 0.153 RESID 6 (V): CB 32.948 32.948 33.968 -1.020 RESID 6 (V): H 9.119 9.119 8.198 0.921 RESID 7 (S): N 112.134 112.134 112.459 -0.325 RESID 7 (S): HA 4.445 4.445 4.758 -0.313 RESID 7 (S): CA 56.349 56.349 57.505 -1.156 RESID 7 (S): CB 64.361 64.361 66.087 -1.726 RESID 7 (S): H 7.680 7.680 7.639 0.041 RESID 8 (I): N 118.674 118.674 118.102 0.572 RESID 8 (I): HA 4.673 4.673 4.881 -0.208 RESID 8 (I): CA 59.146 59.146 59.484 -0.338 RESID 8 (I): CB 41.674 41.674 42.157 -0.483 RESID 8 (I): H 8.354 8.354 8.219 0.135 RESID 9 (S): N 121.318 121.318 120.777 0.541 RESID 9 (S): HA 4.863 4.863 4.845 0.018 RESID 9 (S): CA 55.381 55.381 57.581 -2.200 RESID 9 (S): CB 64.243 64.243 63.482 0.761 RESID 9 (S): H 9.028 9.028 8.826 0.202 RESID 10 (V): N 127.509 127.509 121.663 5.846 RESID 10 (V): HA 5.050 5.050 4.878 0.172 RESID 10 (V): CA 60.912 60.912 59.687 1.225 RESID 10 (V): CB 33.387 33.387 33.401 -0.014 RESID 10 (V): H 8.911 8.911 8.274 0.637 RESID 11 (S): N 121.861 121.861 122.626 -0.765 RESID 11 (S): CB 64.373 64.373 63.657 0.716 RESID 11 (S): H 9.205 9.205 8.605 0.600 RESID 12 (P): HA 4.704 4.704 4.612 0.092 RESID 12 (P): CA 60.899 60.899 62.760 -1.861 RESID 12 (P): CB 34.089 34.089 32.270 1.819 RESID 13 (T): N 116.138 116.138 118.507 -2.369 RESID 13 (T): HA 4.770 4.770 4.553 0.217 RESID 13 (T): CA 60.153 60.153 61.459 -1.306 RESID 13 (T): CB 69.426 69.426 69.876 -0.450 RESID 13 (T): H 8.679 8.679 8.750 -0.071 RESID 14 (N): N 124.457 124.457 125.144 -0.687 RESID 14 (N): HA 4.695 4.695 5.521 -0.826 RESID 14 (N): CA 53.128 53.128 52.303 0.825 RESID 14 (N): CB 36.593 36.593 39.672 -3.079 RESID 14 (N): H 8.710 8.710 8.669 0.041 RESID 15 (S): N 113.673 113.673 118.680 -5.007 RESID 15 (S): HA 4.648 4.648 4.665 -0.017 RESID 15 (S): CA 55.644 55.644 57.625 -1.981 RESID 15 (S): CB 63.953 63.953 64.719 -0.766 RESID 15 (S): H 9.127 9.127 8.230 0.897 RESID 16 (T): N 113.579 113.579 112.781 0.798 RESID 16 (T): HA 4.976 4.976 4.953 0.023 RESID 16 (T): CA 58.445 58.445 60.458 -2.013 RESID 16 (T): CB 70.534 70.534 70.683 -0.149 RESID 16 (T): H 7.962 7.962 8.147 -0.185 RESID 17 (V): N 121.479 121.479 122.411 -0.932 RESID 17 (V): HA 4.320 4.320 4.276 0.044 RESID 17 (V): CA 59.937 59.937 59.630 0.307 RESID 17 (V): CB 35.404 35.404 35.789 -0.385 RESID 17 (V): H 7.969 7.969 8.063 -0.094 RESID 18 (A): N 126.014 126.014 127.422 -1.408 RESID 18 (A): HA 4.175 4.175 4.285 -0.110 RESID 18 (A): CA 50.963 50.963 51.859 -0.896 RESID 18 (A): CB 18.922 18.922 19.773 -0.851 RESID 18 (A): H 7.756 7.756 8.203 -0.447 RESID 19 (K): N 119.741 119.741 123.096 -3.355 RESID 19 (K): HA 3.487 3.487 3.895 -0.408 RESID 19 (K): CA 57.772 57.772 57.383 0.389 RESID 19 (K): CB 31.602 31.602 32.568 -0.966 RESID 19 (K): H 7.893 7.893 8.181 -0.288 RESID 20 (G): N 116.709 116.709 113.849 2.860 RESID 20 (G): CA 43.763 43.763 45.084 -1.321 RESID 20 (G): H 8.615 8.615 8.898 -0.283 RESID 21 (L): N 123.004 123.004 122.098 0.906 RESID 21 (L): HA 4.588 4.588 4.690 -0.102 RESID 21 (L): CA 53.365 53.365 54.493 -1.128 RESID 21 (L): CB 40.962 40.962 45.844 -4.883 RESID 21 (L): H 8.013 8.013 7.743 0.270 RESID 22 (Q): N 117.504 117.504 116.553 0.951 RESID 22 (Q): HA 5.128 5.128 5.221 -0.093 RESID 22 (Q): CA 53.669 53.669 54.422 -0.753 RESID 22 (Q): CB 30.914 30.914 32.152 -1.238 RESID 22 (Q): H 8.223 8.223 8.226 -0.003 RESID 23 (E): N 118.125 118.125 121.716 -3.591 RESID 23 (E): HA 4.563 4.563 4.454 0.109 RESID 23 (E): CA 52.867 52.867 54.528 -1.661 RESID 23 (E): CB 32.874 32.874 32.553 0.321 RESID 23 (E): H 8.188 8.188 8.465 -0.277 RESID 24 (N): N 125.841 125.841 122.222 3.619 RESID 24 (N): HA 4.778 4.778 4.790 -0.012 RESID 24 (N): CA 52.511 52.511 52.630 -0.118 RESID 24 (N): CB 39.746 39.746 39.444 0.302 RESID 24 (N): H 9.391 9.391 8.351 1.040 RESID 25 (F): N 122.823 122.823 121.908 0.915 RESID 25 (F): HA 4.651 4.651 4.721 -0.070 RESID 25 (F): CA 57.123 57.123 56.788 0.335 RESID 25 (F): CB 39.059 39.059 42.520 -3.461 RESID 25 (F): H 8.062 8.062 7.964 0.098 RESID 26 (K): N 119.114 119.114 119.001 0.113 RESID 26 (K): HA 5.244 5.244 4.726 0.518 RESID 26 (K): CA 52.976 52.976 56.439 -3.463 RESID 26 (K): CB 34.661 34.661 36.315 -1.654 RESID 26 (K): H 9.255 9.255 8.759 0.496 RESID 27 (A): N 125.586 125.586 127.633 -2.047 RESID 27 (A): HA 5.262 5.262 5.027 0.235 RESID 27 (A): CA 48.817 48.817 51.182 -2.365 RESID 27 (A): CB 21.160 21.160 21.537 -0.377 RESID 27 (A): H 9.120 9.120 8.957 0.163 RESID 28 (T): N 120.627 120.627 118.786 1.841 RESID 28 (T): HA 4.837 4.837 4.790 0.047 RESID 28 (T): CA 60.566 60.566 60.981 -0.415 RESID 28 (T): CB 69.478 69.478 70.429 -0.951 RESID 28 (T): H 9.062 9.062 8.247 0.815 RESID 29 (G): N 115.788 115.788 113.670 2.118 RESID 29 (G): CA 44.316 44.316 44.217 0.099 RESID 29 (G): H 9.663 9.663 8.903 0.760 RESID 30 (I): N 123.085 123.085 122.931 0.154 RESID 30 (I): HA 4.778 4.778 4.679 0.099 RESID 30 (I): CA 59.388 59.388 59.173 0.215 RESID 30 (I): CB 36.883 36.883 40.561 -3.678 RESID 30 (I): H 7.914 7.914 8.918 -1.004 RESID 31 (F): N 125.209 125.209 123.720 1.489 RESID 31 (F): HA 5.370 5.370 5.049 0.321 RESID 31 (F): CA 56.487 56.487 56.706 -0.219 RESID 31 (F): CB 41.153 41.153 42.618 -1.465 RESID 31 (F): H 8.316 8.316 8.717 -0.401 RESID 32 (T): N 113.843 113.843 117.284 -3.441 RESID 32 (T): HA 4.404 4.404 4.135 0.269 RESID 32 (T): CA 64.157 64.157 65.102 -0.945 RESID 32 (T): CB 68.540 68.540 69.005 -0.465 RESID 32 (T): H 9.335 9.335 8.892 0.443 RESID 33 (D): N 118.800 118.800 120.154 -1.354 RESID 33 (D): HA 4.621 4.621 4.698 -0.077 RESID 33 (D): CA 51.963 51.963 53.105 -1.142 RESID 33 (D): CB 38.494 38.494 40.769 -2.275 RESID 33 (D): H 7.689 7.689 8.439 -0.750 RESID 34 (N): N 112.995 112.995 114.484 -1.489 RESID 34 (N): HA 4.348 4.348 4.387 -0.039 RESID 34 (N): CA 54.346 54.346 55.163 -0.817 RESID 34 (N): CB 36.490 36.490 36.769 -0.279 RESID 34 (N): H 8.370 8.370 8.015 0.355 RESID 35 (S): N 115.545 115.545 116.197 -0.652 RESID 35 (S): HA 4.413 4.413 4.589 -0.176 RESID 35 (S): CA 57.882 57.882 57.772 0.110 RESID 35 (S): CB 63.770 63.770 63.318 0.452 RESID 35 (S): H 7.990 7.990 8.057 -0.067 RESID 36 (N): N 116.053 116.053 123.980 -7.927 RESID 36 (N): HA 2.890 2.890 5.049 -2.159 RESID 36 (N): CA 50.674 50.674 53.282 -2.608 RESID 36 (N): CB 41.799 41.799 40.093 1.706 RESID 36 (N): H 8.518 8.518 8.146 0.372 RESID 37 (S): N 113.191 113.191 115.692 -2.501 RESID 37 (S): HA 4.715 4.715 4.774 -0.059 RESID 37 (S): CA 56.801 56.801 57.137 -0.336 RESID 37 (S): CB 64.872 64.872 65.664 -0.792 RESID 37 (S): H 8.667 8.667 8.466 0.201 RESID 38 (D): N 123.962 123.962 120.870 3.092 RESID 38 (D): HA 4.987 4.987 4.705 0.282 RESID 38 (D): CA 54.201 54.201 53.809 0.393 RESID 38 (D): CB 39.929 39.929 41.701 -1.772 RESID 38 (D): H 8.848 8.848 8.512 0.336 RESID 39 (I): N 121.216 121.216 122.079 -0.863 RESID 39 (I): HA 4.871 4.871 3.832 1.039 RESID 39 (I): CA 59.707 59.707 62.309 -2.602 RESID 39 (I): CB 37.086 37.086 37.506 -0.420 RESID 39 (I): H 8.815 8.815 8.577 0.238 RESID 40 (T): N 122.867 122.867 115.646 7.221 RESID 40 (T): HA 4.288 4.288 4.124 0.164 RESID 40 (T): CB 68.527 68.527 68.651 -0.124 RESID 40 (T): H 8.679 8.679 8.223 0.456 RESID 41 (D): N 114.081 114.081 119.451 -5.370 RESID 41 (D): HA 3.698 3.698 4.827 -1.129 RESID 41 (D): CA 53.478 53.478 54.281 -0.803 RESID 41 (D): CB 38.718 38.718 40.881 -2.163 RESID 41 (D): H 8.539 8.539 8.515 0.024 RESID 42 (Q): N 117.087 117.087 117.398 -0.311 RESID 42 (Q): HA 4.151 4.151 4.024 0.127 RESID 42 (Q): CA 55.536 55.536 56.160 -0.624 RESID 42 (Q): CB 30.216 30.216 27.258 2.958 RESID 42 (Q): H 7.718 7.718 7.408 0.310 RESID 43 (V): N 109.916 109.916 123.478 -13.562 RESID 43 (V): HA 4.089 4.089 4.626 -0.537 RESID 43 (V): CA 58.840 58.840 60.875 -2.035 RESID 43 (V): CB 31.273 31.273 33.567 -2.294 RESID 43 (V): H 6.902 6.902 8.256 -1.354 RESID 44 (T): N 116.272 116.272 124.597 -8.325 RESID 44 (T): HA 4.315 4.315 4.557 -0.242 RESID 44 (T): CA 61.651 61.651 61.567 0.084 RESID 44 (T): CB 68.890 68.890 68.811 0.079 RESID 44 (T): H 8.787 8.787 8.368 0.419 RESID 45 (W): N 132.098 132.098 125.714 6.384 RESID 45 (W): HA 5.245 5.245 5.040 0.205 RESID 45 (W): CA 55.387 55.387 54.921 0.466 RESID 45 (W): CB 30.077 30.077 30.373 -0.296 RESID 45 (W): H 10.351 10.351 8.218 2.133 RESID 46 (D): N 121.897 121.897 123.157 -1.260 RESID 46 (D): HA 4.857 4.857 5.043 -0.186 RESID 46 (D): CA 52.797 52.797 53.620 -0.823 RESID 46 (D): CB 45.075 45.075 45.039 0.036 RESID 46 (D): H 9.471 9.471 8.414 1.057 RESID 47 (S): N 113.805 113.805 118.638 -4.833 RESID 47 (S): HA 5.043 5.043 5.519 -0.476 RESID 47 (S): CA 53.059 53.059 56.642 -3.583 RESID 47 (S): CB 64.880 64.880 67.036 -2.156 RESID 47 (S): H 8.502 8.502 8.482 0.020 RESID 48 (S): N 119.614 119.614 117.903 1.711 RESID 48 (S): HA 4.264 4.264 4.220 0.044 RESID 48 (S): CA 59.404 59.404 60.019 -0.615 RESID 48 (S): CB 62.026 62.026 63.513 -1.487 RESID 48 (S): H 8.517 8.517 8.498 0.019 RESID 49 (N): N 118.260 118.260 115.736 2.524 RESID 49 (N): HA 4.898 4.898 4.667 0.231 RESID 49 (N): CA 52.841 52.841 53.567 -0.726 RESID 49 (N): CB 37.720 37.720 38.935 -1.215 RESID 49 (N): H 7.816 7.816 7.936 -0.120 RESID 50 (T): N 119.288 119.288 115.209 4.079 RESID 50 (T): HA 4.541 4.541 4.521 0.020 RESID 50 (T): CA 62.137 62.137 62.621 -0.484 RESID 50 (T): CB 67.100 67.100 69.663 -2.563 RESID 50 (T): H 9.049 9.049 8.164 0.885 RESID 51 (D): N 118.825 118.825 119.408 -0.583 RESID 51 (D): HA 4.586 4.586 4.783 -0.197 RESID 51 (D): CA 54.690 54.690 54.349 0.341 RESID 51 (D): CB 39.658 39.658 43.160 -3.502 RESID 51 (D): H 8.251 8.251 8.027 0.224 RESID 52 (I): N 118.411 118.411 121.080 -2.669 RESID 52 (I): HA 3.925 3.925 4.417 -0.492 RESID 52 (I): CA 61.681 61.681 60.266 1.415 RESID 52 (I): CB 38.896 38.896 37.860 1.036 RESID 52 (I): H 7.169 7.169 7.889 -0.720 RESID 53 (L): N 120.126 120.126 123.627 -3.501 RESID 53 (L): HA 5.021 5.021 5.262 -0.241 RESID 53 (L): CA 53.281 53.281 54.317 -1.036 RESID 53 (L): CB 46.405 46.405 45.020 1.385 RESID 53 (L): H 7.876 7.876 8.299 -0.423 RESID 54 (S): N 122.252 122.252 116.992 5.260 RESID 54 (S): HA 4.959 4.959 4.910 0.049 RESID 54 (S): CA 54.724 54.724 57.234 -2.510 RESID 54 (S): CB 64.417 64.417 66.078 -1.661 RESID 54 (S): H 8.650 8.650 8.638 0.012 RESID 55 (I): N 123.973 123.973 124.320 -0.347 RESID 55 (I): HA 4.901 4.901 4.556 0.345 RESID 55 (I): CA 58.868 58.868 60.086 -1.218 RESID 55 (I): CB 41.418 41.418 40.318 1.101 RESID 55 (I): H 9.081 9.081 8.593 0.488 RESID 56 (S): N 119.540 119.540 121.587 -2.047 RESID 56 (S): HA 4.387 4.387 4.177 0.210 RESID 56 (S): CA 56.626 56.626 56.782 -0.156 RESID 56 (S): CB 63.106 63.106 64.959 -1.853 RESID 56 (S): H 7.905 7.905 8.168 -0.263 RESID 57 (N): N 124.207 124.207 125.105 -0.898 RESID 57 (N): HA 5.019 5.019 5.175 -0.156 RESID 57 (N): CA 52.469 52.469 52.344 0.125 RESID 57 (N): CB 40.090 40.090 39.851 0.239 RESID 57 (N): H 8.945 8.945 8.264 0.681 RESID 58 (A): N 124.301 124.301 127.179 -2.878 RESID 58 (A): HA 4.133 4.133 4.342 -0.209 RESID 58 (A): CA 51.287 51.287 52.409 -1.122 RESID 58 (A): CB 18.354 18.354 20.090 -1.736 RESID 58 (A): H 8.150 8.150 8.103 0.047 RESID 59 (S): N 113.299 113.299 115.528 -2.229 RESID 59 (S): HA 4.698 4.698 4.207 0.491 RESID 59 (S): CA 60.003 60.003 60.742 -0.739 RESID 59 (S): CB 62.574 62.574 63.391 -0.816 RESID 59 (S): H 8.377 8.377 8.564 -0.187 RESID 60 (D): N 116.275 116.275 122.405 -6.130 RESID 60 (D): HA 4.661 4.661 4.456 0.205 RESID 60 (D): CA 52.769 52.769 56.457 -3.688 RESID 60 (D): CB 39.712 39.712 40.836 -1.124 RESID 60 (D): H 8.311 8.311 8.420 -0.109 RESID 61 (S): N 112.650 112.650 109.827 2.823 RESID 61 (S): HA 4.630 4.630 4.357 0.273 RESID 61 (S): CA 56.180 56.180 58.767 -2.587 RESID 61 (S): CB 61.843 61.843 63.338 -1.495 RESID 61 (S): H 7.588 7.588 8.009 -0.421 RESID 62 (H): N 119.790 119.790 122.268 -2.478 RESID 62 (H): HA 4.047 4.047 4.412 -0.365 RESID 62 (H): CA 56.919 56.919 56.918 0.001 RESID 62 (H): CB 27.524 27.524 30.073 -2.549 RESID 62 (H): H 8.029 8.029 7.830 0.199 RESID 63 (G): N 113.301 113.301 108.827 4.474 RESID 63 (G): CA 43.653 43.653 44.743 -1.090 RESID 63 (G): H 8.733 8.733 8.459 0.274 RESID 64 (L): N 120.664 120.664 116.451 4.213 RESID 64 (L): HA 4.386 4.386 5.137 -0.751 RESID 64 (L): CA 54.893 54.893 54.928 -0.035 RESID 64 (L): CB 41.463 41.463 45.372 -3.909 RESID 64 (L): H 7.679 7.679 8.117 -0.438 RESID 65 (A): N 108.346 108.346 121.734 -13.388 RESID 65 (A): HA 5.402 5.402 4.861 0.541 RESID 65 (A): CA 49.267 49.267 50.568 -1.301 RESID 65 (A): CB 21.555 21.555 21.189 0.366 RESID 65 (A): H 9.874 9.874 8.595 1.279 RESID 66 (S): N 115.951 115.951 119.201 -3.250 RESID 66 (S): HA 4.909 4.909 5.633 -0.724 RESID 66 (S): CA 56.645 56.645 56.018 0.627 RESID 66 (S): CB 63.823 63.823 65.109 -1.286 RESID 66 (S): H 8.938 8.938 8.868 0.070 RESID 67 (T): N 113.596 113.596 116.519 -2.923 RESID 67 (T): HA 4.649 4.649 4.997 -0.348 RESID 67 (T): CA 59.216 59.216 60.722 -1.506 RESID 67 (T): CB 69.006 69.006 71.542 -2.536 RESID 67 (T): H 8.258 8.258 8.793 -0.534 RESID 68 (L): N 124.151 124.151 120.811 3.340 RESID 68 (L): HA 4.356 4.356 4.747 -0.391 RESID 68 (L): CA 55.112 55.112 53.644 1.468 RESID 68 (L): CB 42.915 42.915 40.612 2.303 RESID 68 (L): H 8.616 8.616 9.023 -0.407 RESID 69 (N): N 115.821 115.821 116.954 -1.133 RESID 69 (N): HA 4.644 4.644 4.898 -0.254 RESID 69 (N): CA 51.456 51.456 52.280 -0.824 RESID 69 (N): CB 42.306 42.306 42.273 0.033 RESID 69 (N): H 7.965 7.965 7.928 0.037 RESID 70 (Q): N 114.564 114.564 119.400 -4.836 RESID 70 (Q): HA 3.925 3.925 4.683 -0.758 RESID 70 (Q): CA 55.237 55.237 55.044 0.193 RESID 70 (Q): CB 29.006 29.006 28.125 0.881 RESID 70 (Q): H 8.287 8.287 8.572 -0.285 RESID 71 (G): N 108.006 108.006 109.730 -1.724 RESID 71 (G): CA 43.686 43.686 43.908 -0.222 RESID 71 (G): H 8.520 8.520 7.769 0.751 RESID 72 (N): N 117.785 117.785 118.805 -1.020 RESID 72 (N): HA 5.473 5.473 5.285 0.188 RESID 72 (N): CA 51.691 51.691 52.681 -0.990 RESID 72 (N): CB 39.896 39.896 40.981 -1.085 RESID 72 (N): H 8.420 8.420 8.383 0.037 RESID 73 (V): N 115.848 115.848 122.006 -6.158 RESID 73 (V): HA 4.531 4.531 4.458 0.073 RESID 73 (V): CA 58.975 58.975 59.780 -0.805 RESID 73 (V): CB 35.179 35.179 35.626 -0.447 RESID 73 (V): H 8.990 8.990 9.309 -0.319 RESID 74 (K): N 123.195 123.195 127.085 -3.890 RESID 74 (K): HA 5.156 5.156 4.705 0.451 RESID 74 (K): CA 53.881 53.881 54.514 -0.633 RESID 74 (K): CB 33.597 33.597 33.661 -0.064 RESID 74 (K): H 8.715 8.715 8.615 0.100 RESID 75 (V): N 129.522 129.522 130.039 -0.517 RESID 75 (V): HA 4.542 4.542 4.241 0.301 RESID 75 (V): CA 60.816 60.816 62.186 -1.370 RESID 75 (V): CB 32.483 32.483 31.732 0.751 RESID 75 (V): H 8.975 8.975 8.175 0.800 RESID 76 (T): N 120.548 120.548 123.417 -2.869 RESID 76 (T): HA 5.066 5.066 4.875 0.191 RESID 76 (T): CA 59.783 59.783 60.484 -0.701 RESID 76 (T): CB 70.733 70.733 71.091 -0.358 RESID 76 (T): H 8.650 8.650 8.686 -0.036 RESID 77 (A): N 126.454 126.454 127.371 -0.917 RESID 77 (A): HA 4.380 4.380 5.512 -1.132 RESID 77 (A): CA 48.430 48.430 50.762 -2.332 RESID 77 (A): CB 20.544 20.544 22.734 -2.190 RESID 77 (A): H 8.674 8.674 8.646 0.028 RESID 78 (S): N 113.568 113.568 117.183 -3.615 RESID 78 (S): HA 5.376 5.376 4.879 0.497 RESID 78 (S): CA 56.077 56.077 56.761 -0.684 RESID 78 (S): CB 65.730 65.730 65.319 0.411 RESID 78 (S): H 8.117 8.117 8.194 -0.077 RESID 79 (I): N 121.071 121.071 126.973 -5.902 RESID 79 (I): HA 4.141 4.141 4.433 -0.292 RESID 79 (I): CA 61.124 61.124 60.288 0.836 RESID 79 (I): CB 38.809 38.809 40.836 -2.026 RESID 79 (I): H 8.446 8.446 7.685 0.761 RESID 80 (G): N 117.157 117.157 116.519 0.638 RESID 80 (G): CA 46.006 46.006 46.546 -0.540 RESID 80 (G): H 8.899 8.899 8.798 0.101 RESID 81 (G): N 110.716 110.716 110.471 0.245 RESID 81 (G): CA 44.378 44.378 44.922 -0.545 RESID 81 (G): H 8.742 8.742 8.065 0.677 RESID 82 (I): N 124.112 124.112 121.395 2.717 RESID 82 (I): HA 4.200 4.200 4.186 0.014 RESID 82 (I): CA 59.033 59.033 60.449 -1.416 RESID 82 (I): CB 36.777 36.777 38.342 -1.565 RESID 82 (I): H 8.188 8.188 7.955 0.233 RESID 83 (Q): N 122.453 122.453 121.105 1.348 RESID 83 (Q): HA 5.395 5.395 4.560 0.835 RESID 83 (Q): CA 53.020 53.020 54.264 -1.244 RESID 83 (Q): CB 32.515 32.515 32.890 -0.375 RESID 83 (Q): H 8.423 8.423 8.173 0.250 RESID 84 (G): N 111.437 111.437 108.056 3.381 RESID 84 (G): CA 43.698 43.698 44.155 -0.457 RESID 84 (G): H 8.931 8.931 8.685 0.246 RESID 85 (S): N 113.877 113.877 116.261 -2.384 RESID 85 (S): HA 5.841 5.841 5.102 0.739 RESID 85 (S): CA 56.264 56.264 57.028 -0.764 RESID 85 (S): CB 66.946 66.946 65.651 1.295 RESID 85 (S): H 8.710 8.710 8.375 0.335 RESID 86 (T): N 115.389 115.389 113.507 1.882 RESID 86 (T): HA 4.772 4.772 4.581 0.191 RESID 86 (T): CA 60.313 60.313 60.908 -0.595 RESID 86 (T): CB 69.953 69.953 71.106 -1.153 RESID 86 (T): H 8.854 8.854 8.308 0.546 RESID 87 (D): N 124.623 124.623 121.933 2.690 RESID 87 (D): HA 5.436 5.436 4.914 0.522 RESID 87 (D): CA 53.796 53.796 53.425 0.371 RESID 87 (D): CB 42.010 42.010 43.266 -1.256 RESID 87 (D): H 7.953 7.953 8.585 -0.632 RESID 88 (F): N 123.577 123.577 125.828 -2.251 RESID 88 (F): HA 4.931 4.931 5.374 -0.443 RESID 88 (F): CA 56.968 56.968 56.167 0.801 RESID 88 (F): CB 42.884 42.884 43.555 -0.671 RESID 88 (F): H 9.094 9.094 9.276 -0.182 RESID 89 (K): N 126.965 126.965 127.458 -0.493 RESID 89 (K): HA 5.038 5.038 4.761 0.277 RESID 89 (K): CA 53.889 53.889 54.843 -0.954 RESID 89 (K): CB 34.669 34.669 35.112 -0.443 RESID 89 (K): H 7.269 7.269 8.241 -0.972 RESID 90 (V): N 126.148 126.148 127.878 -1.730 RESID 90 (V): HA 5.011 5.011 5.192 -0.181 RESID 90 (V): CA 59.547 59.547 59.441 0.106 RESID 90 (V): CB 30.948 30.948 34.121 -3.173 RESID 90 (V): H 9.086 9.086 8.725 0.361 RESID 91 (T): N 120.506 120.506 120.313 0.193 RESID 91 (T): HA 4.568 4.568 4.854 -0.286 RESID 91 (T): CA 59.348 59.348 60.032 -0.684 RESID 91 (T): CB 68.970 68.970 71.773 -2.803 RESID 91 (T): H 8.757 8.757 8.080 0.677 N HA C CA CB H RESID 3 (A): -0.134 -0.529 ----- -0.170 -2.653 0.400 RESID 4 (A): -0.846 -0.083 ----- -0.647 -1.333 -0.228 RESID 5 (L): 3.151 -0.366 ----- -0.827 -0.730 0.129 RESID 6 (V): 4.225 -0.276 ----- 0.153 -1.020 0.921 RESID 7 (S): -0.325 -0.313 ----- -1.156 -1.726 0.041 RESID 8 (I): 0.572 -0.208 ----- -0.338 -0.483 0.135 RESID 9 (S): 0.541 0.018 ----- -2.200 0.761 0.202 RESID 10 (V): 5.846 0.172 ----- 1.225 -0.014 0.637 RESID 11 (S): -0.765 ----- ----- ----- 0.716 0.600 RESID 12 (P): ----- 0.092 ----- -1.861 1.819 ----- RESID 13 (T): -2.369 0.217 ----- -1.306 -0.450 -0.071 RESID 14 (N): -0.687 -0.826 ----- 0.825 -3.079 0.041 RESID 15 (S): -5.007 -0.017 ----- -1.981 -0.766 0.897 RESID 16 (T): 0.798 0.023 ----- -2.013 -0.149 -0.185 RESID 17 (V): -0.932 0.044 ----- 0.307 -0.385 -0.094 RESID 18 (A): -1.408 -0.110 ----- -0.896 -0.851 -0.447 RESID 19 (K): -3.355 -0.408 ----- 0.389 -0.966 -0.288 RESID 20 (G): 2.860 ----- ----- -1.321 ----- -0.283 RESID 21 (L): 0.906 -0.102 ----- -1.128 -4.883 0.270 RESID 22 (Q): 0.951 -0.093 ----- -0.753 -1.238 -0.003 RESID 23 (E): -3.591 0.109 ----- -1.661 0.321 -0.277 RESID 24 (N): 3.619 -0.012 ----- -0.118 0.302 1.040 RESID 25 (F): 0.915 -0.070 ----- 0.335 -3.461 0.098 RESID 26 (K): 0.113 0.518 ----- -3.463 -1.654 0.496 RESID 27 (A): -2.047 0.235 ----- -2.365 -0.377 0.163 RESID 28 (T): 1.841 0.047 ----- -0.415 -0.951 0.815 RESID 29 (G): 2.118 ----- ----- 0.099 ----- 0.760 RESID 30 (I): 0.154 0.099 ----- 0.215 -3.678 -1.004 RESID 31 (F): 1.489 0.321 ----- -0.219 -1.465 -0.401 RESID 32 (T): -3.441 0.269 ----- -0.945 -0.465 0.443 RESID 33 (D): -1.354 -0.077 ----- -1.142 -2.275 -0.750 RESID 34 (N): -1.489 -0.039 ----- -0.817 -0.279 0.355 RESID 35 (S): -0.652 -0.176 ----- 0.110 0.452 -0.067 RESID 36 (N): -7.927 -2.159 ----- -2.608 1.706 0.372 RESID 37 (S): -2.501 -0.059 ----- -0.336 -0.792 0.201 RESID 38 (D): 3.092 0.282 ----- 0.393 -1.772 0.336 RESID 39 (I): -0.863 1.039 ----- -2.602 -0.420 0.238 RESID 40 (T): 7.221 0.164 ----- ----- -0.124 0.456 RESID 41 (D): -5.370 -1.129 ----- -0.803 -2.163 0.024 RESID 42 (Q): -0.311 0.127 ----- -0.624 2.958 0.310 RESID 43 (V): -13.562 -0.537 ----- -2.035 -2.294 -1.354 RESID 44 (T): -8.325 -0.242 ----- 0.084 0.079 0.419 RESID 45 (W): 6.384 0.205 ----- 0.466 -0.296 2.133 RESID 46 (D): -1.260 -0.186 ----- -0.823 0.036 1.057 RESID 47 (S): -4.833 -0.476 ----- -3.583 -2.156 0.020 RESID 48 (S): 1.711 0.044 ----- -0.615 -1.487 0.019 RESID 49 (N): 2.524 0.231 ----- -0.726 -1.215 -0.120 RESID 50 (T): 4.079 0.020 ----- -0.484 -2.563 0.885 RESID 51 (D): -0.583 -0.197 ----- 0.341 -3.502 0.224 RESID 52 (I): -2.669 -0.492 ----- 1.415 1.036 -0.720 RESID 53 (L): -3.501 -0.241 ----- -1.036 1.385 -0.423 RESID 54 (S): 5.260 0.049 ----- -2.510 -1.661 0.012 RESID 55 (I): -0.347 0.345 ----- -1.218 1.101 0.488 RESID 56 (S): -2.047 0.210 ----- -0.156 -1.853 -0.263 RESID 57 (N): -0.898 -0.156 ----- 0.125 0.239 0.681 RESID 58 (A): -2.878 -0.209 ----- -1.122 -1.736 0.047 RESID 59 (S): -2.229 0.491 ----- -0.739 -0.816 -0.187 RESID 60 (D): -6.130 0.205 ----- -3.688 -1.124 -0.109 RESID 61 (S): 2.823 0.273 ----- -2.587 -1.495 -0.421 RESID 62 (H): -2.478 -0.365 ----- 0.001 -2.549 0.199 RESID 63 (G): 4.474 ----- ----- -1.090 ----- 0.274 RESID 64 (L): 4.213 -0.751 ----- -0.035 -3.909 -0.438 RESID 65 (A): -13.388 0.541 ----- -1.301 0.366 1.279 RESID 66 (S): -3.250 -0.724 ----- 0.627 -1.286 0.070 RESID 67 (T): -2.923 -0.348 ----- -1.506 -2.536 -0.534 RESID 68 (L): 3.340 -0.391 ----- 1.468 2.303 -0.407 RESID 69 (N): -1.133 -0.254 ----- -0.824 0.033 0.037 RESID 70 (Q): -4.836 -0.758 ----- 0.193 0.881 -0.285 RESID 71 (G): -1.724 ----- ----- -0.222 ----- 0.751 RESID 72 (N): -1.020 0.188 ----- -0.990 -1.085 0.037 RESID 73 (V): -6.158 0.073 ----- -0.805 -0.447 -0.319 RESID 74 (K): -3.890 0.451 ----- -0.633 -0.064 0.100 RESID 75 (V): -0.517 0.301 ----- -1.370 0.751 0.800 RESID 76 (T): -2.869 0.191 ----- -0.701 -0.358 -0.036 RESID 77 (A): -0.917 -1.132 ----- -2.332 -2.190 0.028 RESID 78 (S): -3.615 0.497 ----- -0.684 0.411 -0.077 RESID 79 (I): -5.902 -0.292 ----- 0.836 -2.026 0.761 RESID 80 (G): 0.638 ----- ----- -0.540 ----- 0.101 RESID 81 (G): 0.245 ----- ----- -0.545 ----- 0.677 RESID 82 (I): 2.717 0.014 ----- -1.416 -1.565 0.233 RESID 83 (Q): 1.348 0.835 ----- -1.244 -0.375 0.250 RESID 84 (G): 3.381 ----- ----- -0.457 ----- 0.246 RESID 85 (S): -2.384 0.739 ----- -0.764 1.295 0.335 RESID 86 (T): 1.882 0.191 ----- -0.595 -1.153 0.546 RESID 87 (D): 2.690 0.522 ----- 0.371 -1.256 -0.632 RESID 88 (F): -2.251 -0.443 ----- 0.801 -0.671 -0.182 RESID 89 (K): -0.493 0.277 ----- -0.954 -0.443 -0.972 RESID 90 (V): -1.730 -0.181 ----- 0.106 -3.173 0.361 RESID 91 (T): 0.193 -0.286 ----- -0.684 -2.803 0.677 DATA CS_STAT_INFO N RMS: 3.742 ppm Count: 88 Average Difference: 0.770 +/- 3.683 ppm DATA CS_STAT_INFO HA RMS: 0.514 ppm Count: 94 Average Difference: 0.101 +/- 0.507 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.295 ppm Count: 88 Average Difference: 0.755 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.694 ppm Count: 83 Average Difference: 0.881 +/- 1.456 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 88 Average Difference: -0.143 +/- 0.530 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 5.122 -0.845 RESID 2 (P): CA 61.221 61.221 62.728 -1.507 RESID 2 (P): CB 31.416 31.416 33.680 -2.264 RESID 3 (A): N 123.804 123.804 122.105 1.699 RESID 3 (A): HA 4.206 4.206 4.395 -0.189 RESID 3 (A): CA 51.395 51.395 51.975 -0.580 RESID 3 (A): CB 18.840 18.840 20.532 -1.692 RESID 3 (A): H 8.647 8.647 8.147 0.500 RESID 4 (A): N 124.059 124.059 125.718 -1.659 RESID 4 (A): HA 4.709 4.709 4.895 -0.186 RESID 4 (A): CA 50.022 50.022 50.573 -0.551 RESID 4 (A): CB 19.897 19.897 21.216 -1.319 RESID 4 (A): H 8.239 8.239 8.494 -0.255 RESID 5 (L): N 124.019 124.019 121.932 2.087 RESID 5 (L): HA 3.372 3.372 3.796 -0.424 RESID 5 (L): CA 55.008 55.008 56.323 -1.315 RESID 5 (L): CB 41.242 41.242 41.821 -0.579 RESID 5 (L): H 8.560 8.560 8.643 -0.083 RESID 6 (V): N 123.356 123.356 120.031 3.325 RESID 6 (V): HA 4.097 4.097 4.224 -0.127 RESID 6 (V): CA 62.340 62.340 62.731 -0.391 RESID 6 (V): CB 32.948 32.948 33.901 -0.953 RESID 6 (V): H 9.119 9.119 8.000 1.119 RESID 7 (S): N 112.134 112.134 113.731 -1.597 RESID 7 (S): HA 4.445 4.445 4.836 -0.391 RESID 7 (S): CA 56.349 56.349 58.137 -1.788 RESID 7 (S): CB 64.361 64.361 66.768 -2.407 RESID 7 (S): H 7.680 7.680 7.613 0.067 RESID 8 (I): N 118.674 118.674 115.632 3.042 RESID 8 (I): HA 4.673 4.673 4.910 -0.237 RESID 8 (I): CA 59.146 59.146 59.907 -0.761 RESID 8 (I): CB 41.674 41.674 42.460 -0.786 RESID 8 (I): H 8.354 8.354 8.199 0.155 RESID 9 (S): N 121.318 121.318 121.026 0.292 RESID 9 (S): HA 4.863 4.863 4.825 0.038 RESID 9 (S): CA 55.381 55.381 58.038 -2.657 RESID 9 (S): CB 64.243 64.243 63.036 1.206 RESID 9 (S): H 9.028 9.028 8.575 0.453 RESID 10 (V): N 127.509 127.509 121.175 6.334 RESID 10 (V): HA 5.050 5.050 4.639 0.411 RESID 10 (V): CA 60.912 60.912 59.843 1.069 RESID 10 (V): CB 33.387 33.387 33.878 -0.491 RESID 10 (V): H 8.911 8.911 7.958 0.953 RESID 11 (S): N 121.861 121.861 122.323 -0.462 RESID 11 (S): CB 64.373 64.373 63.523 0.850 RESID 11 (S): H 9.205 9.205 8.602 0.603 RESID 12 (P): HA 4.704 4.704 4.262 0.442 RESID 12 (P): CA 60.899 60.899 61.950 -1.051 RESID 12 (P): CB 34.089 34.089 32.325 1.764 RESID 13 (T): N 116.138 116.138 115.228 0.910 RESID 13 (T): HA 4.770 4.770 4.567 0.203 RESID 13 (T): CA 60.153 60.153 61.389 -1.236 RESID 13 (T): CB 69.426 69.426 71.091 -1.665 RESID 13 (T): H 8.679 8.679 8.176 0.503 RESID 14 (N): N 124.457 124.457 123.973 0.484 RESID 14 (N): HA 4.695 4.695 5.169 -0.474 RESID 14 (N): CA 53.128 53.128 53.005 0.122 RESID 14 (N): CB 36.593 36.593 39.414 -2.821 RESID 14 (N): H 8.710 8.710 8.867 -0.157 RESID 15 (S): N 113.673 113.673 116.262 -2.589 RESID 15 (S): HA 4.648 4.648 4.972 -0.324 RESID 15 (S): CA 55.644 55.644 57.550 -1.906 RESID 15 (S): CB 63.953 63.953 65.842 -1.889 RESID 15 (S): H 9.127 9.127 7.967 1.160 RESID 16 (T): N 113.579 113.579 113.046 0.533 RESID 16 (T): HA 4.976 4.976 4.618 0.358 RESID 16 (T): CA 58.445 58.445 60.456 -2.011 RESID 16 (T): CB 70.534 70.534 70.498 0.036 RESID 16 (T): H 7.962 7.962 8.169 -0.207 RESID 17 (V): N 121.479 121.479 117.529 3.950 RESID 17 (V): HA 4.320 4.320 4.520 -0.200 RESID 17 (V): CA 59.937 59.937 59.385 0.552 RESID 17 (V): CB 35.404 35.404 35.488 -0.084 RESID 17 (V): H 7.969 7.969 9.037 -1.068 RESID 18 (A): N 126.014 126.014 124.921 1.093 RESID 18 (A): HA 4.175 4.175 4.384 -0.209 RESID 18 (A): CA 50.963 50.963 50.870 0.093 RESID 18 (A): CB 18.922 18.922 19.812 -0.890 RESID 18 (A): H 7.756 7.756 8.124 -0.368 RESID 19 (K): N 119.741 119.741 121.952 -2.211 RESID 19 (K): HA 3.487 3.487 4.089 -0.602 RESID 19 (K): CA 57.772 57.772 57.674 0.098 RESID 19 (K): CB 31.602 31.602 32.798 -1.196 RESID 19 (K): H 7.893 7.893 8.323 -0.430 RESID 20 (G): N 116.709 116.709 112.930 3.779 RESID 20 (G): CA 43.763 43.763 45.447 -1.684 RESID 20 (G): H 8.615 8.615 8.627 -0.012 RESID 21 (L): N 123.004 123.004 122.213 0.791 RESID 21 (L): HA 4.588 4.588 4.677 -0.089 RESID 21 (L): CA 53.365 53.365 53.916 -0.551 RESID 21 (L): CB 40.962 40.962 45.964 -5.002 RESID 21 (L): H 8.013 8.013 7.693 0.320 RESID 22 (Q): N 117.504 117.504 117.753 -0.249 RESID 22 (Q): HA 5.128 5.128 4.954 0.174 RESID 22 (Q): CA 53.669 53.669 54.086 -0.417 RESID 22 (Q): CB 30.914 30.914 32.368 -1.454 RESID 22 (Q): H 8.223 8.223 8.239 -0.016 RESID 23 (E): N 118.125 118.125 121.212 -3.087 RESID 23 (E): HA 4.563 4.563 4.544 0.019 RESID 23 (E): CA 52.867 52.867 54.723 -1.856 RESID 23 (E): CB 32.874 32.874 33.348 -0.474 RESID 23 (E): H 8.188 8.188 8.605 -0.417 RESID 24 (N): N 125.841 125.841 120.247 5.594 RESID 24 (N): HA 4.778 4.778 4.855 -0.077 RESID 24 (N): CA 52.511 52.511 52.942 -0.431 RESID 24 (N): CB 39.746 39.746 40.123 -0.377 RESID 24 (N): H 9.391 9.391 8.267 1.124 RESID 25 (F): N 122.823 122.823 122.013 0.810 RESID 25 (F): HA 4.651 4.651 4.787 -0.136 RESID 25 (F): CA 57.123 57.123 57.118 0.005 RESID 25 (F): CB 39.059 39.059 43.590 -4.531 RESID 25 (F): H 8.062 8.062 7.974 0.088 RESID 26 (K): N 119.114 119.114 118.655 0.459 RESID 26 (K): HA 5.244 5.244 4.719 0.525 RESID 26 (K): CA 52.976 52.976 55.363 -2.387 RESID 26 (K): CB 34.661 34.661 35.679 -1.018 RESID 26 (K): H 9.255 9.255 8.612 0.643 RESID 27 (A): N 125.586 125.586 124.644 0.942 RESID 27 (A): HA 5.262 5.262 5.172 0.090 RESID 27 (A): CA 48.817 48.817 50.643 -1.826 RESID 27 (A): CB 21.160 21.160 20.987 0.173 RESID 27 (A): H 9.120 9.120 8.816 0.304 RESID 28 (T): N 120.627 120.627 119.801 0.826 RESID 28 (T): HA 4.837 4.837 4.658 0.179 RESID 28 (T): CA 60.566 60.566 61.640 -1.074 RESID 28 (T): CB 69.478 69.478 70.430 -0.952 RESID 28 (T): H 9.062 9.062 8.348 0.714 RESID 29 (G): N 115.788 115.788 113.914 1.874 RESID 29 (G): CA 44.316 44.316 43.984 0.332 RESID 29 (G): H 9.663 9.663 8.939 0.724 RESID 30 (I): N 123.085 123.085 122.623 0.462 RESID 30 (I): HA 4.778 4.778 4.642 0.136 RESID 30 (I): CA 59.388 59.388 58.696 0.692 RESID 30 (I): CB 36.883 36.883 40.947 -4.064 RESID 30 (I): H 7.914 7.914 8.524 -0.610 RESID 31 (F): N 125.209 125.209 122.307 2.902 RESID 31 (F): HA 5.370 5.370 5.141 0.229 RESID 31 (F): CA 56.487 56.487 56.434 0.053 RESID 31 (F): CB 41.153 41.153 42.715 -1.562 RESID 31 (F): H 8.316 8.316 8.706 -0.390 RESID 32 (T): N 113.843 113.843 117.526 -3.683 RESID 32 (T): HA 4.404 4.404 4.190 0.214 RESID 32 (T): CA 64.157 64.157 65.234 -1.077 RESID 32 (T): CB 68.540 68.540 68.746 -0.206 RESID 32 (T): H 9.335 9.335 8.964 0.371 RESID 33 (D): N 118.800 118.800 119.416 -0.616 RESID 33 (D): HA 4.621 4.621 4.628 -0.007 RESID 33 (D): CA 51.963 51.963 53.482 -1.519 RESID 33 (D): CB 38.494 38.494 39.822 -1.328 RESID 33 (D): H 7.689 7.689 8.123 -0.434 RESID 34 (N): N 112.995 112.995 114.349 -1.354 RESID 34 (N): HA 4.348 4.348 4.282 0.066 RESID 34 (N): CA 54.346 54.346 55.066 -0.720 RESID 34 (N): CB 36.490 36.490 36.181 0.309 RESID 34 (N): H 8.370 8.370 8.222 0.148 RESID 35 (S): N 115.545 115.545 116.105 -0.560 RESID 35 (S): HA 4.413 4.413 4.591 -0.178 RESID 35 (S): CA 57.882 57.882 57.407 0.475 RESID 35 (S): CB 63.770 63.770 63.470 0.300 RESID 35 (S): H 7.990 7.990 8.440 -0.450 RESID 36 (N): N 116.053 116.053 124.165 -8.112 RESID 36 (N): HA 2.890 2.890 5.158 -2.268 RESID 36 (N): CA 50.674 50.674 53.264 -2.590 RESID 36 (N): CB 41.799 41.799 40.116 1.683 RESID 36 (N): H 8.518 8.518 8.527 -0.010 RESID 37 (S): N 113.191 113.191 116.144 -2.953 RESID 37 (S): HA 4.715 4.715 4.840 -0.125 RESID 37 (S): CA 56.801 56.801 56.829 -0.028 RESID 37 (S): CB 64.872 64.872 66.104 -1.232 RESID 37 (S): H 8.667 8.667 8.520 0.147 RESID 38 (D): N 123.962 123.962 121.178 2.784 RESID 38 (D): HA 4.987 4.987 4.763 0.224 RESID 38 (D): CA 54.201 54.201 53.424 0.777 RESID 38 (D): CB 39.929 39.929 40.771 -0.842 RESID 38 (D): H 8.848 8.848 8.591 0.257 RESID 39 (I): N 121.216 121.216 116.479 4.737 RESID 39 (I): HA 4.871 4.871 3.820 1.051 RESID 39 (I): CA 59.707 59.707 61.849 -2.142 RESID 39 (I): CB 37.086 37.086 35.014 2.072 RESID 39 (I): H 8.815 8.815 8.421 0.394 RESID 40 (T): N 122.867 122.867 115.968 6.899 RESID 40 (T): HA 4.288 4.288 4.080 0.208 RESID 40 (T): CB 68.527 68.527 68.814 -0.287 RESID 40 (T): H 8.679 8.679 8.431 0.248 RESID 41 (D): N 114.081 114.081 119.706 -5.625 RESID 41 (D): HA 3.698 3.698 4.849 -1.151 RESID 41 (D): CA 53.478 53.478 54.102 -0.624 RESID 41 (D): CB 38.718 38.718 40.853 -2.135 RESID 41 (D): H 8.539 8.539 8.336 0.203 RESID 42 (Q): N 117.087 117.087 116.400 0.687 RESID 42 (Q): HA 4.151 4.151 4.137 0.014 RESID 42 (Q): CA 55.536 55.536 55.895 -0.359 RESID 42 (Q): CB 30.216 30.216 27.515 2.701 RESID 42 (Q): H 7.718 7.718 7.805 -0.087 RESID 43 (V): N 109.916 109.916 123.285 -13.369 RESID 43 (V): HA 4.089 4.089 4.235 -0.146 RESID 43 (V): CA 58.840 58.840 62.275 -3.435 RESID 43 (V): CB 31.273 31.273 32.801 -1.528 RESID 43 (V): H 6.902 6.902 8.368 -1.466 RESID 44 (T): N 116.272 116.272 125.406 -9.134 RESID 44 (T): HA 4.315 4.315 4.442 -0.127 RESID 44 (T): CA 61.651 61.651 62.553 -0.902 RESID 44 (T): CB 68.890 68.890 68.540 0.351 RESID 44 (T): H 8.787 8.787 8.267 0.520 RESID 45 (W): N 132.098 132.098 126.472 5.626 RESID 45 (W): HA 5.245 5.245 5.264 -0.019 RESID 45 (W): CA 55.387 55.387 54.940 0.447 RESID 45 (W): CB 30.077 30.077 30.230 -0.152 RESID 45 (W): H 10.351 10.351 7.846 2.505 RESID 46 (D): N 121.897 121.897 124.793 -2.896 RESID 46 (D): HA 4.857 4.857 4.907 -0.050 RESID 46 (D): CA 52.797 52.797 54.057 -1.260 RESID 46 (D): CB 45.075 45.075 44.654 0.421 RESID 46 (D): H 9.471 9.471 8.217 1.254 RESID 47 (S): N 113.805 113.805 117.317 -3.512 RESID 47 (S): HA 5.043 5.043 5.329 -0.286 RESID 47 (S): CA 53.059 53.059 56.977 -3.918 RESID 47 (S): CB 64.880 64.880 65.438 -0.558 RESID 47 (S): H 8.502 8.502 8.446 0.056 RESID 48 (S): N 119.614 119.614 120.348 -0.734 RESID 48 (S): HA 4.264 4.264 4.253 0.011 RESID 48 (S): CA 59.404 59.404 60.262 -0.858 RESID 48 (S): CB 62.026 62.026 63.484 -1.458 RESID 48 (S): H 8.517 8.517 8.755 -0.238 RESID 49 (N): N 118.260 118.260 117.229 1.031 RESID 49 (N): HA 4.898 4.898 4.706 0.192 RESID 49 (N): CA 52.841 52.841 53.976 -1.135 RESID 49 (N): CB 37.720 37.720 38.897 -1.177 RESID 49 (N): H 7.816 7.816 8.113 -0.297 RESID 50 (T): N 119.288 119.288 117.941 1.347 RESID 50 (T): HA 4.541 4.541 4.489 0.052 RESID 50 (T): CA 62.137 62.137 63.305 -1.168 RESID 50 (T): CB 67.100 67.100 69.845 -2.745 RESID 50 (T): H 9.049 9.049 8.355 0.694 RESID 51 (D): N 118.825 118.825 119.507 -0.682 RESID 51 (D): HA 4.586 4.586 4.746 -0.160 RESID 51 (D): CA 54.690 54.690 54.501 0.189 RESID 51 (D): CB 39.658 39.658 43.633 -3.975 RESID 51 (D): H 8.251 8.251 8.088 0.163 RESID 52 (I): N 118.411 118.411 120.735 -2.324 RESID 52 (I): HA 3.925 3.925 4.447 -0.522 RESID 52 (I): CA 61.681 61.681 60.434 1.247 RESID 52 (I): CB 38.896 38.896 38.482 0.414 RESID 52 (I): H 7.169 7.169 8.034 -0.865 RESID 53 (L): N 120.126 120.126 123.173 -3.047 RESID 53 (L): HA 5.021 5.021 4.999 0.022 RESID 53 (L): CA 53.281 53.281 53.047 0.233 RESID 53 (L): CB 46.405 46.405 45.250 1.155 RESID 53 (L): H 7.876 7.876 8.012 -0.136 RESID 54 (S): N 122.252 122.252 116.884 5.368 RESID 54 (S): HA 4.959 4.959 4.836 0.123 RESID 54 (S): CA 54.724 54.724 57.558 -2.834 RESID 54 (S): CB 64.417 64.417 66.239 -1.822 RESID 54 (S): H 8.650 8.650 8.792 -0.142 RESID 55 (I): N 123.973 123.973 124.196 -0.223 RESID 55 (I): HA 4.901 4.901 4.194 0.707 RESID 55 (I): CA 58.868 58.868 59.423 -0.555 RESID 55 (I): CB 41.418 41.418 39.005 2.413 RESID 55 (I): H 9.081 9.081 8.508 0.573 RESID 56 (S): N 119.540 119.540 120.756 -1.216 RESID 56 (S): HA 4.387 4.387 4.077 0.310 RESID 56 (S): CA 56.626 56.626 56.193 0.433 RESID 56 (S): CB 63.106 63.106 64.842 -1.736 RESID 56 (S): H 7.905 7.905 7.875 0.030 RESID 57 (N): N 124.207 124.207 123.501 0.706 RESID 57 (N): HA 5.019 5.019 4.511 0.508 RESID 57 (N): CA 52.469 52.469 51.466 1.003 RESID 57 (N): CB 40.090 40.090 38.996 1.094 RESID 57 (N): H 8.945 8.945 8.336 0.609 RESID 58 (A): N 124.301 124.301 121.431 2.870 RESID 58 (A): HA 4.133 4.133 4.046 0.087 RESID 58 (A): CA 51.287 51.287 52.623 -1.336 RESID 58 (A): CB 18.354 18.354 18.623 -0.269 RESID 58 (A): H 8.150 8.150 7.722 0.428 RESID 59 (S): N 113.299 113.299 116.941 -3.642 RESID 59 (S): HA 4.698 4.698 4.226 0.472 RESID 59 (S): CA 60.003 60.003 59.249 0.754 RESID 59 (S): CB 62.574 62.574 63.610 -1.036 RESID 59 (S): H 8.377 8.377 8.578 -0.201 RESID 60 (D): N 116.275 116.275 121.739 -5.464 RESID 60 (D): HA 4.661 4.661 4.487 0.174 RESID 60 (D): CA 52.769 52.769 56.420 -3.651 RESID 60 (D): CB 39.712 39.712 41.129 -1.417 RESID 60 (D): H 8.311 8.311 8.213 0.098 RESID 61 (S): N 112.650 112.650 111.160 1.490 RESID 61 (S): HA 4.630 4.630 4.466 0.164 RESID 61 (S): CA 56.180 56.180 58.396 -2.216 RESID 61 (S): CB 61.843 61.843 63.894 -2.050 RESID 61 (S): H 7.588 7.588 8.353 -0.765 RESID 62 (H): N 119.790 119.790 122.433 -2.643 RESID 62 (H): HA 4.047 4.047 4.690 -0.643 RESID 62 (H): CA 56.919 56.919 56.810 0.109 RESID 62 (H): CB 27.524 27.524 30.807 -3.283 RESID 62 (H): H 8.029 8.029 8.046 -0.017 RESID 63 (G): N 113.301 113.301 109.595 3.706 RESID 63 (G): CA 43.653 43.653 43.958 -0.305 RESID 63 (G): H 8.733 8.733 7.555 1.178 RESID 64 (L): N 120.664 120.664 112.434 8.230 RESID 64 (L): HA 4.386 4.386 4.833 -0.447 RESID 64 (L): CA 54.893 54.893 54.944 -0.051 RESID 64 (L): CB 41.463 41.463 44.352 -2.889 RESID 64 (L): H 7.679 7.679 8.595 -0.916 RESID 65 (A): N 108.346 108.346 120.198 -11.852 RESID 65 (A): HA 5.402 5.402 4.623 0.779 RESID 65 (A): CA 49.267 49.267 51.699 -2.432 RESID 65 (A): CB 21.555 21.555 21.162 0.393 RESID 65 (A): H 9.874 9.874 8.417 1.457 RESID 66 (S): N 115.951 115.951 120.724 -4.773 RESID 66 (S): HA 4.909 4.909 5.025 -0.116 RESID 66 (S): CA 56.645 56.645 56.855 -0.210 RESID 66 (S): CB 63.823 63.823 64.397 -0.574 RESID 66 (S): H 8.938 8.938 8.696 0.242 RESID 67 (T): N 113.596 113.596 119.136 -5.540 RESID 67 (T): HA 4.649 4.649 5.142 -0.493 RESID 67 (T): CA 59.216 59.216 60.300 -1.084 RESID 67 (T): CB 69.006 69.006 70.956 -1.950 RESID 67 (T): H 8.258 8.258 8.597 -0.339 RESID 68 (L): N 124.151 124.151 123.791 0.360 RESID 68 (L): HA 4.356 4.356 4.640 -0.284 RESID 68 (L): CA 55.112 55.112 55.265 -0.153 RESID 68 (L): CB 42.915 42.915 42.359 0.556 RESID 68 (L): H 8.616 8.616 8.141 0.475 RESID 69 (N): N 115.821 115.821 116.208 -0.387 RESID 69 (N): HA 4.644 4.644 5.002 -0.358 RESID 69 (N): CA 51.456 51.456 51.811 -0.355 RESID 69 (N): CB 42.306 42.306 40.710 1.596 RESID 69 (N): H 7.965 7.965 7.760 0.205 RESID 70 (Q): N 114.564 114.564 115.366 -0.802 RESID 70 (Q): HA 3.925 3.925 4.669 -0.744 RESID 70 (Q): CA 55.237 55.237 54.778 0.459 RESID 70 (Q): CB 29.006 29.006 28.873 0.133 RESID 70 (Q): H 8.287 8.287 8.545 -0.258 RESID 71 (G): N 108.006 108.006 109.424 -1.418 RESID 71 (G): CA 43.686 43.686 45.164 -1.478 RESID 71 (G): H 8.520 8.520 8.034 0.486 RESID 72 (N): N 117.785 117.785 119.268 -1.483 RESID 72 (N): HA 5.473 5.473 4.830 0.643 RESID 72 (N): CA 51.691 51.691 52.226 -0.535 RESID 72 (N): CB 39.896 39.896 41.032 -1.136 RESID 72 (N): H 8.420 8.420 8.147 0.273 RESID 73 (V): N 115.848 115.848 121.322 -5.474 RESID 73 (V): HA 4.531 4.531 4.141 0.390 RESID 73 (V): CA 58.975 58.975 60.437 -1.462 RESID 73 (V): CB 35.179 35.179 34.694 0.485 RESID 73 (V): H 8.990 8.990 8.057 0.933 RESID 74 (K): N 123.195 123.195 123.996 -0.801 RESID 74 (K): HA 5.156 5.156 4.538 0.618 RESID 74 (K): CA 53.881 53.881 55.178 -1.296 RESID 74 (K): CB 33.597 33.597 34.548 -0.951 RESID 74 (K): H 8.715 8.715 8.292 0.423 RESID 75 (V): N 129.522 129.522 128.276 1.246 RESID 75 (V): HA 4.542 4.542 5.331 -0.789 RESID 75 (V): CA 60.816 60.816 59.921 0.895 RESID 75 (V): CB 32.483 32.483 36.627 -4.144 RESID 75 (V): H 8.975 8.975 9.215 -0.240 RESID 76 (T): N 120.548 120.548 125.285 -4.737 RESID 76 (T): HA 5.066 5.066 4.728 0.338 RESID 76 (T): CA 59.783 59.783 60.732 -0.949 RESID 76 (T): CB 70.733 70.733 71.134 -0.401 RESID 76 (T): H 8.650 8.650 8.601 0.049 RESID 77 (A): N 126.454 126.454 127.737 -1.283 RESID 77 (A): HA 4.380 4.380 5.625 -1.245 RESID 77 (A): CA 48.430 48.430 50.171 -1.741 RESID 77 (A): CB 20.544 20.544 22.284 -1.740 RESID 77 (A): H 8.674 8.674 8.298 0.376 RESID 78 (S): N 113.568 113.568 117.433 -3.865 RESID 78 (S): HA 5.376 5.376 4.829 0.547 RESID 78 (S): CA 56.077 56.077 57.164 -1.087 RESID 78 (S): CB 65.730 65.730 65.886 -0.156 RESID 78 (S): H 8.117 8.117 8.336 -0.219 RESID 79 (I): N 121.071 121.071 123.503 -2.432 RESID 79 (I): HA 4.141 4.141 4.458 -0.317 RESID 79 (I): CA 61.124 61.124 60.491 0.633 RESID 79 (I): CB 38.809 38.809 41.347 -2.538 RESID 79 (I): H 8.446 8.446 7.834 0.612 RESID 80 (G): N 117.157 117.157 116.668 0.489 RESID 80 (G): CA 46.006 46.006 46.625 -0.619 RESID 80 (G): H 8.899 8.899 8.914 -0.015 RESID 81 (G): N 110.716 110.716 110.250 0.466 RESID 81 (G): CA 44.378 44.378 45.004 -0.626 RESID 81 (G): H 8.742 8.742 8.057 0.685 RESID 82 (I): N 124.112 124.112 121.969 2.143 RESID 82 (I): HA 4.200 4.200 4.306 -0.106 RESID 82 (I): CA 59.033 59.033 59.731 -0.698 RESID 82 (I): CB 36.777 36.777 38.671 -1.894 RESID 82 (I): H 8.188 8.188 7.976 0.212 RESID 83 (Q): N 122.453 122.453 121.200 1.253 RESID 83 (Q): HA 5.395 5.395 4.577 0.818 RESID 83 (Q): CA 53.020 53.020 54.565 -1.545 RESID 83 (Q): CB 32.515 32.515 32.402 0.113 RESID 83 (Q): H 8.423 8.423 8.218 0.205 RESID 84 (G): N 111.437 111.437 107.359 4.078 RESID 84 (G): CA 43.698 43.698 43.553 0.145 RESID 84 (G): H 8.931 8.931 8.963 -0.032 RESID 85 (S): N 113.877 113.877 114.288 -0.411 RESID 85 (S): HA 5.841 5.841 4.817 1.024 RESID 85 (S): CA 56.264 56.264 57.433 -1.169 RESID 85 (S): CB 66.946 66.946 66.322 0.624 RESID 85 (S): H 8.710 8.710 8.188 0.522 RESID 86 (T): N 115.389 115.389 119.329 -3.940 RESID 86 (T): HA 4.772 4.772 5.014 -0.242 RESID 86 (T): CA 60.313 60.313 61.802 -1.489 RESID 86 (T): CB 69.953 69.953 72.162 -2.209 RESID 86 (T): H 8.854 8.854 9.209 -0.355 RESID 87 (D): N 124.623 124.623 126.382 -1.759 RESID 87 (D): HA 5.436 5.436 5.117 0.319 RESID 87 (D): CA 53.796 53.796 52.784 1.012 RESID 87 (D): CB 42.010 42.010 43.965 -1.955 RESID 87 (D): H 7.953 7.953 8.903 -0.950 RESID 88 (F): N 123.577 123.577 121.198 2.379 RESID 88 (F): HA 4.931 4.931 5.605 -0.674 RESID 88 (F): CA 56.968 56.968 54.976 1.992 RESID 88 (F): CB 42.884 42.884 41.786 1.098 RESID 88 (F): H 9.094 9.094 7.719 1.375 RESID 89 (K): N 126.965 126.965 124.910 2.055 RESID 89 (K): HA 5.038 5.038 4.707 0.331 RESID 89 (K): CA 53.889 53.889 55.300 -1.411 RESID 89 (K): CB 34.669 34.669 34.508 0.161 RESID 89 (K): H 7.269 7.269 8.250 -0.981 RESID 90 (V): N 126.148 126.148 130.138 -3.990 RESID 90 (V): HA 5.011 5.011 5.207 -0.196 RESID 90 (V): CA 59.547 59.547 60.766 -1.218 RESID 90 (V): CB 30.948 30.948 32.287 -1.339 RESID 90 (V): H 9.086 9.086 8.713 0.373 RESID 91 (T): N 120.506 120.506 119.118 1.388 RESID 91 (T): HA 4.568 4.568 4.672 -0.104 RESID 91 (T): CA 59.348 59.348 59.818 -0.470 RESID 91 (T): CB 68.970 68.970 71.231 -2.261 RESID 91 (T): H 8.757 8.757 7.850 0.907 N HA C CA CB H RESID 3 (A): 1.699 -0.189 ----- -0.580 -1.692 0.500 RESID 4 (A): -1.659 -0.186 ----- -0.551 -1.319 -0.255 RESID 5 (L): 2.087 -0.424 ----- -1.315 -0.579 -0.083 RESID 6 (V): 3.325 -0.127 ----- -0.391 -0.953 1.119 RESID 7 (S): -1.597 -0.391 ----- -1.788 -2.407 0.067 RESID 8 (I): 3.042 -0.237 ----- -0.761 -0.786 0.155 RESID 9 (S): 0.292 0.038 ----- -2.657 1.206 0.453 RESID 10 (V): 6.334 0.411 ----- 1.069 -0.491 0.953 RESID 11 (S): -0.462 ----- ----- ----- 0.850 0.603 RESID 12 (P): ----- 0.442 ----- -1.051 1.764 ----- RESID 13 (T): 0.910 0.203 ----- -1.236 -1.665 0.503 RESID 14 (N): 0.484 -0.474 ----- 0.122 -2.821 -0.157 RESID 15 (S): -2.589 -0.324 ----- -1.906 -1.889 1.160 RESID 16 (T): 0.533 0.358 ----- -2.011 0.036 -0.207 RESID 17 (V): 3.950 -0.200 ----- 0.552 -0.084 -1.068 RESID 18 (A): 1.093 -0.209 ----- 0.093 -0.890 -0.368 RESID 19 (K): -2.211 -0.602 ----- 0.098 -1.196 -0.430 RESID 20 (G): 3.779 ----- ----- -1.684 ----- -0.012 RESID 21 (L): 0.791 -0.089 ----- -0.551 -5.002 0.320 RESID 22 (Q): -0.249 0.174 ----- -0.417 -1.454 -0.016 RESID 23 (E): -3.087 0.019 ----- -1.856 -0.474 -0.417 RESID 24 (N): 5.594 -0.077 ----- -0.431 -0.377 1.124 RESID 25 (F): 0.810 -0.136 ----- 0.005 -4.531 0.088 RESID 26 (K): 0.459 0.525 ----- -2.387 -1.018 0.643 RESID 27 (A): 0.942 0.090 ----- -1.826 0.173 0.304 RESID 28 (T): 0.826 0.179 ----- -1.074 -0.952 0.714 RESID 29 (G): 1.874 ----- ----- 0.332 ----- 0.724 RESID 30 (I): 0.462 0.136 ----- 0.692 -4.064 -0.610 RESID 31 (F): 2.902 0.229 ----- 0.053 -1.562 -0.390 RESID 32 (T): -3.683 0.214 ----- -1.077 -0.206 0.371 RESID 33 (D): -0.616 -0.007 ----- -1.519 -1.328 -0.434 RESID 34 (N): -1.354 0.066 ----- -0.720 0.309 0.148 RESID 35 (S): -0.560 -0.178 ----- 0.475 0.300 -0.450 RESID 36 (N): -8.112 -2.268 ----- -2.590 1.683 -0.010 RESID 37 (S): -2.953 -0.125 ----- -0.028 -1.232 0.147 RESID 38 (D): 2.784 0.224 ----- 0.777 -0.842 0.257 RESID 39 (I): 4.737 1.051 ----- -2.142 2.072 0.394 RESID 40 (T): 6.899 0.208 ----- ----- -0.287 0.248 RESID 41 (D): -5.625 -1.151 ----- -0.624 -2.135 0.203 RESID 42 (Q): 0.687 0.014 ----- -0.359 2.701 -0.087 RESID 43 (V): -13.369 -0.146 ----- -3.435 -1.528 -1.466 RESID 44 (T): -9.134 -0.127 ----- -0.902 0.351 0.520 RESID 45 (W): 5.626 -0.019 ----- 0.447 -0.152 2.505 RESID 46 (D): -2.896 -0.050 ----- -1.260 0.421 1.254 RESID 47 (S): -3.512 -0.286 ----- -3.918 -0.558 0.056 RESID 48 (S): -0.734 0.011 ----- -0.858 -1.458 -0.238 RESID 49 (N): 1.031 0.192 ----- -1.135 -1.177 -0.297 RESID 50 (T): 1.347 0.052 ----- -1.168 -2.745 0.694 RESID 51 (D): -0.682 -0.160 ----- 0.189 -3.975 0.163 RESID 52 (I): -2.324 -0.522 ----- 1.247 0.414 -0.865 RESID 53 (L): -3.047 0.022 ----- 0.233 1.155 -0.136 RESID 54 (S): 5.368 0.123 ----- -2.834 -1.822 -0.142 RESID 55 (I): -0.223 0.707 ----- -0.555 2.413 0.573 RESID 56 (S): -1.216 0.310 ----- 0.433 -1.736 0.030 RESID 57 (N): 0.706 0.508 ----- 1.003 1.094 0.609 RESID 58 (A): 2.870 0.087 ----- -1.336 -0.269 0.428 RESID 59 (S): -3.642 0.472 ----- 0.754 -1.036 -0.201 RESID 60 (D): -5.464 0.174 ----- -3.651 -1.417 0.098 RESID 61 (S): 1.490 0.164 ----- -2.216 -2.050 -0.765 RESID 62 (H): -2.643 -0.643 ----- 0.109 -3.283 -0.017 RESID 63 (G): 3.706 ----- ----- -0.305 ----- 1.178 RESID 64 (L): 8.230 -0.447 ----- -0.051 -2.889 -0.916 RESID 65 (A): -11.852 0.779 ----- -2.432 0.393 1.457 RESID 66 (S): -4.773 -0.116 ----- -0.210 -0.574 0.242 RESID 67 (T): -5.540 -0.493 ----- -1.084 -1.950 -0.339 RESID 68 (L): 0.360 -0.284 ----- -0.153 0.556 0.475 RESID 69 (N): -0.387 -0.358 ----- -0.355 1.596 0.205 RESID 70 (Q): -0.802 -0.744 ----- 0.459 0.133 -0.258 RESID 71 (G): -1.418 ----- ----- -1.478 ----- 0.486 RESID 72 (N): -1.483 0.643 ----- -0.535 -1.136 0.273 RESID 73 (V): -5.474 0.390 ----- -1.462 0.485 0.933 RESID 74 (K): -0.801 0.618 ----- -1.296 -0.951 0.423 RESID 75 (V): 1.246 -0.789 ----- 0.895 -4.144 -0.240 RESID 76 (T): -4.737 0.338 ----- -0.949 -0.401 0.049 RESID 77 (A): -1.283 -1.245 ----- -1.741 -1.740 0.376 RESID 78 (S): -3.865 0.547 ----- -1.087 -0.156 -0.219 RESID 79 (I): -2.432 -0.317 ----- 0.633 -2.538 0.612 RESID 80 (G): 0.489 ----- ----- -0.619 ----- -0.015 RESID 81 (G): 0.466 ----- ----- -0.626 ----- 0.685 RESID 82 (I): 2.143 -0.106 ----- -0.698 -1.894 0.212 RESID 83 (Q): 1.253 0.818 ----- -1.545 0.113 0.205 RESID 84 (G): 4.078 ----- ----- 0.145 ----- -0.032 RESID 85 (S): -0.411 1.024 ----- -1.169 0.624 0.522 RESID 86 (T): -3.940 -0.242 ----- -1.489 -2.209 -0.355 RESID 87 (D): -1.759 0.319 ----- 1.012 -1.955 -0.950 RESID 88 (F): 2.379 -0.674 ----- 1.992 1.098 1.375 RESID 89 (K): 2.055 0.331 ----- -1.411 0.161 -0.981 RESID 90 (V): -3.990 -0.196 ----- -1.218 -1.339 0.373 RESID 91 (T): 1.388 -0.104 ----- -0.470 -2.261 0.907 DATA CS_STAT_INFO N RMS: 3.732 ppm Count: 88 Average Difference: 0.398 +/- 3.732 ppm DATA CS_STAT_INFO HA RMS: 0.532 ppm Count: 94 Average Difference: 0.067 +/- 0.530 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.360 ppm Count: 88 Average Difference: 0.760 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 1.770 ppm Count: 83 Average Difference: 0.864 +/- 1.554 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 88 Average Difference: -0.178 +/- 0.622 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.587 -0.310 RESID 2 (P): CA 61.221 61.221 63.292 -2.071 RESID 2 (P): CB 31.416 31.416 32.312 -0.896 RESID 3 (A): N 123.804 123.804 122.526 1.278 RESID 3 (A): HA 4.206 4.206 4.130 0.076 RESID 3 (A): CA 51.395 51.395 52.390 -0.995 RESID 3 (A): CB 18.840 18.840 18.806 0.034 RESID 3 (A): H 8.647 8.647 8.289 0.358 RESID 4 (A): N 124.059 124.059 124.992 -0.933 RESID 4 (A): HA 4.709 4.709 4.664 0.045 RESID 4 (A): CA 50.022 50.022 51.177 -1.155 RESID 4 (A): CB 19.897 19.897 20.649 -0.752 RESID 4 (A): H 8.239 8.239 8.267 -0.028 RESID 5 (L): N 124.019 124.019 120.781 3.238 RESID 5 (L): HA 3.372 3.372 3.683 -0.311 RESID 5 (L): CA 55.008 55.008 55.558 -0.550 RESID 5 (L): CB 41.242 41.242 42.006 -0.764 RESID 5 (L): H 8.560 8.560 8.528 0.032 RESID 6 (V): N 123.356 123.356 122.145 1.211 RESID 6 (V): HA 4.097 4.097 4.315 -0.218 RESID 6 (V): CA 62.340 62.340 62.409 -0.069 RESID 6 (V): CB 32.948 32.948 33.888 -0.940 RESID 6 (V): H 9.119 9.119 7.681 1.438 RESID 7 (S): N 112.134 112.134 112.628 -0.494 RESID 7 (S): HA 4.445 4.445 4.701 -0.256 RESID 7 (S): CA 56.349 56.349 57.425 -1.076 RESID 7 (S): CB 64.361 64.361 65.901 -1.540 RESID 7 (S): H 7.680 7.680 7.560 0.120 RESID 8 (I): N 118.674 118.674 116.528 2.146 RESID 8 (I): HA 4.673 4.673 4.832 -0.160 RESID 8 (I): CA 59.146 59.146 60.056 -0.910 RESID 8 (I): CB 41.674 41.674 42.422 -0.748 RESID 8 (I): H 8.354 8.354 8.187 0.167 RESID 9 (S): N 121.318 121.318 120.482 0.836 RESID 9 (S): HA 4.863 4.863 4.897 -0.034 RESID 9 (S): CA 55.381 55.381 57.303 -1.922 RESID 9 (S): CB 64.243 64.243 64.063 0.180 RESID 9 (S): H 9.028 9.028 8.814 0.214 RESID 10 (V): N 127.509 127.509 122.151 5.358 RESID 10 (V): HA 5.050 5.050 4.666 0.384 RESID 10 (V): CA 60.912 60.912 59.746 1.166 RESID 10 (V): CB 33.387 33.387 33.992 -0.605 RESID 10 (V): H 8.911 8.911 8.508 0.403 RESID 11 (S): N 121.861 121.861 121.060 0.801 RESID 11 (S): CB 64.373 64.373 63.042 1.331 RESID 11 (S): H 9.205 9.205 8.266 0.939 RESID 12 (P): HA 4.704 4.704 4.865 -0.161 RESID 12 (P): CA 60.899 60.899 62.839 -1.940 RESID 12 (P): CB 34.089 34.089 32.464 1.625 RESID 13 (T): N 116.138 116.138 117.255 -1.117 RESID 13 (T): HA 4.770 4.770 4.599 0.171 RESID 13 (T): CA 60.153 60.153 61.115 -0.962 RESID 13 (T): CB 69.426 69.426 70.027 -0.601 RESID 13 (T): H 8.679 8.679 8.455 0.224 RESID 14 (N): N 124.457 124.457 124.559 -0.102 RESID 14 (N): HA 4.695 4.695 5.443 -0.748 RESID 14 (N): CA 53.128 53.128 52.445 0.683 RESID 14 (N): CB 36.593 36.593 39.816 -3.223 RESID 14 (N): H 8.710 8.710 8.758 -0.048 RESID 15 (S): N 113.673 113.673 116.905 -3.232 RESID 15 (S): HA 4.648 4.648 4.560 0.088 RESID 15 (S): CA 55.644 55.644 58.071 -2.427 RESID 15 (S): CB 63.953 63.953 64.628 -0.675 RESID 15 (S): H 9.127 9.127 8.194 0.933 RESID 16 (T): N 113.579 113.579 114.777 -1.198 RESID 16 (T): HA 4.976 4.976 5.207 -0.231 RESID 16 (T): CA 58.445 58.445 60.383 -1.938 RESID 16 (T): CB 70.534 70.534 69.912 0.622 RESID 16 (T): H 7.962 7.962 8.072 -0.110 RESID 17 (V): N 121.479 121.479 117.680 3.799 RESID 17 (V): HA 4.320 4.320 4.437 -0.117 RESID 17 (V): CA 59.937 59.937 60.092 -0.155 RESID 17 (V): CB 35.404 35.404 35.268 0.136 RESID 17 (V): H 7.969 7.969 8.103 -0.134 RESID 18 (A): N 126.014 126.014 125.265 0.749 RESID 18 (A): HA 4.175 4.175 4.385 -0.210 RESID 18 (A): CA 50.963 50.963 51.557 -0.594 RESID 18 (A): CB 18.922 18.922 19.485 -0.563 RESID 18 (A): H 7.756 7.756 8.231 -0.475 RESID 19 (K): N 119.741 119.741 120.919 -1.178 RESID 19 (K): HA 3.487 3.487 3.980 -0.493 RESID 19 (K): CA 57.772 57.772 57.736 0.036 RESID 19 (K): CB 31.602 31.602 32.880 -1.278 RESID 19 (K): H 7.893 7.893 8.443 -0.550 RESID 20 (G): N 116.709 116.709 114.577 2.132 RESID 20 (G): CA 43.763 43.763 45.270 -1.507 RESID 20 (G): H 8.615 8.615 8.620 -0.005 RESID 21 (L): N 123.004 123.004 124.249 -1.245 RESID 21 (L): HA 4.588 4.588 4.617 -0.029 RESID 21 (L): CA 53.365 53.365 54.473 -1.108 RESID 21 (L): CB 40.962 40.962 46.087 -5.125 RESID 21 (L): H 8.013 8.013 7.984 0.029 RESID 22 (Q): N 117.504 117.504 120.062 -2.558 RESID 22 (Q): HA 5.128 5.128 5.322 -0.194 RESID 22 (Q): CA 53.669 53.669 54.136 -0.467 RESID 22 (Q): CB 30.914 30.914 31.591 -0.677 RESID 22 (Q): H 8.223 8.223 8.368 -0.145 RESID 23 (E): N 118.125 118.125 122.260 -4.135 RESID 23 (E): HA 4.563 4.563 4.662 -0.099 RESID 23 (E): CA 52.867 52.867 55.376 -2.509 RESID 23 (E): CB 32.874 32.874 32.893 -0.019 RESID 23 (E): H 8.188 8.188 8.656 -0.468 RESID 24 (N): N 125.841 125.841 122.647 3.194 RESID 24 (N): HA 4.778 4.778 4.767 0.011 RESID 24 (N): CA 52.511 52.511 52.994 -0.483 RESID 24 (N): CB 39.746 39.746 39.259 0.487 RESID 24 (N): H 9.391 9.391 8.616 0.775 RESID 25 (F): N 122.823 122.823 123.203 -0.380 RESID 25 (F): HA 4.651 4.651 4.732 -0.081 RESID 25 (F): CA 57.123 57.123 57.105 0.018 RESID 25 (F): CB 39.059 39.059 42.339 -3.280 RESID 25 (F): H 8.062 8.062 7.758 0.304 RESID 26 (K): N 119.114 119.114 123.945 -4.831 RESID 26 (K): HA 5.244 5.244 4.131 1.113 RESID 26 (K): CA 52.976 52.976 55.031 -2.055 RESID 26 (K): CB 34.661 34.661 34.989 -0.328 RESID 26 (K): H 9.255 9.255 7.749 1.506 RESID 27 (A): N 125.586 125.586 127.521 -1.935 RESID 27 (A): HA 5.262 5.262 4.532 0.730 RESID 27 (A): CA 48.817 48.817 50.833 -2.016 RESID 27 (A): CB 21.160 21.160 21.563 -0.403 RESID 27 (A): H 9.120 9.120 8.369 0.751 RESID 28 (T): N 120.627 120.627 116.645 3.982 RESID 28 (T): HA 4.837 4.837 5.009 -0.172 RESID 28 (T): CA 60.566 60.566 59.906 0.660 RESID 28 (T): CB 69.478 69.478 70.688 -1.210 RESID 28 (T): H 9.062 9.062 8.230 0.832 RESID 29 (G): N 115.788 115.788 113.894 1.894 RESID 29 (G): CA 44.316 44.316 43.800 0.516 RESID 29 (G): H 9.663 9.663 9.359 0.304 RESID 30 (I): N 123.085 123.085 124.789 -1.704 RESID 30 (I): HA 4.778 4.778 4.628 0.150 RESID 30 (I): CA 59.388 59.388 60.245 -0.857 RESID 30 (I): CB 36.883 36.883 41.025 -4.142 RESID 30 (I): H 7.914 7.914 8.858 -0.944 RESID 31 (F): N 125.209 125.209 124.359 0.850 RESID 31 (F): HA 5.370 5.370 5.071 0.299 RESID 31 (F): CA 56.487 56.487 56.605 -0.118 RESID 31 (F): CB 41.153 41.153 43.379 -2.226 RESID 31 (F): H 8.316 8.316 8.697 -0.381 RESID 32 (T): N 113.843 113.843 116.500 -2.657 RESID 32 (T): HA 4.404 4.404 4.093 0.311 RESID 32 (T): CA 64.157 64.157 65.901 -1.744 RESID 32 (T): CB 68.540 68.540 68.742 -0.202 RESID 32 (T): H 9.335 9.335 8.996 0.339 RESID 33 (D): N 118.800 118.800 121.232 -2.432 RESID 33 (D): HA 4.621 4.621 4.686 -0.065 RESID 33 (D): CA 51.963 51.963 53.521 -1.558 RESID 33 (D): CB 38.494 38.494 40.417 -1.923 RESID 33 (D): H 7.689 7.689 8.174 -0.485 RESID 34 (N): N 112.995 112.995 114.689 -1.694 RESID 34 (N): HA 4.348 4.348 4.362 -0.014 RESID 34 (N): CA 54.346 54.346 54.726 -0.380 RESID 34 (N): CB 36.490 36.490 36.535 -0.044 RESID 34 (N): H 8.370 8.370 7.918 0.452 RESID 35 (S): N 115.545 115.545 114.792 0.753 RESID 35 (S): HA 4.413 4.413 4.622 -0.209 RESID 35 (S): CA 57.882 57.882 57.691 0.191 RESID 35 (S): CB 63.770 63.770 64.468 -0.698 RESID 35 (S): H 7.990 7.990 8.125 -0.135 RESID 36 (N): N 116.053 116.053 122.596 -6.543 RESID 36 (N): HA 2.890 2.890 5.335 -2.445 RESID 36 (N): CA 50.674 50.674 53.093 -2.419 RESID 36 (N): CB 41.799 41.799 39.929 1.870 RESID 36 (N): H 8.518 8.518 8.493 0.025 RESID 37 (S): N 113.191 113.191 116.620 -3.429 RESID 37 (S): HA 4.715 4.715 4.832 -0.117 RESID 37 (S): CA 56.801 56.801 57.105 -0.304 RESID 37 (S): CB 64.872 64.872 66.080 -1.208 RESID 37 (S): H 8.667 8.667 8.804 -0.137 RESID 38 (D): N 123.962 123.962 120.610 3.352 RESID 38 (D): HA 4.987 4.987 4.919 0.068 RESID 38 (D): CA 54.201 54.201 53.718 0.483 RESID 38 (D): CB 39.929 39.929 41.926 -1.997 RESID 38 (D): H 8.848 8.848 8.531 0.317 RESID 39 (I): N 121.216 121.216 122.645 -1.429 RESID 39 (I): HA 4.871 4.871 3.750 1.121 RESID 39 (I): CA 59.707 59.707 62.399 -2.692 RESID 39 (I): CB 37.086 37.086 37.516 -0.430 RESID 39 (I): H 8.815 8.815 8.916 -0.101 RESID 40 (T): N 122.867 122.867 114.711 8.156 RESID 40 (T): HA 4.288 4.288 4.130 0.158 RESID 40 (T): CB 68.527 68.527 68.743 -0.216 RESID 40 (T): H 8.679 8.679 7.991 0.688 RESID 41 (D): N 114.081 114.081 119.204 -5.123 RESID 41 (D): HA 3.698 3.698 4.828 -1.130 RESID 41 (D): CA 53.478 53.478 54.120 -0.642 RESID 41 (D): CB 38.718 38.718 40.807 -2.089 RESID 41 (D): H 8.539 8.539 8.531 0.008 RESID 42 (Q): N 117.087 117.087 117.601 -0.514 RESID 42 (Q): HA 4.151 4.151 4.086 0.065 RESID 42 (Q): CA 55.536 55.536 56.089 -0.553 RESID 42 (Q): CB 30.216 30.216 27.075 3.141 RESID 42 (Q): H 7.718 7.718 7.355 0.363 RESID 43 (V): N 109.916 109.916 122.483 -12.567 RESID 43 (V): HA 4.089 4.089 4.338 -0.249 RESID 43 (V): CA 58.840 58.840 62.555 -3.715 RESID 43 (V): CB 31.273 31.273 32.807 -1.534 RESID 43 (V): H 6.902 6.902 8.239 -1.337 RESID 44 (T): N 116.272 116.272 125.199 -8.927 RESID 44 (T): HA 4.315 4.315 4.585 -0.270 RESID 44 (T): CA 61.651 61.651 62.592 -0.941 RESID 44 (T): CB 68.890 68.890 69.091 -0.201 RESID 44 (T): H 8.787 8.787 8.732 0.055 RESID 45 (W): N 132.098 132.098 125.157 6.941 RESID 45 (W): HA 5.245 5.245 5.205 0.040 RESID 45 (W): CA 55.387 55.387 54.786 0.601 RESID 45 (W): CB 30.077 30.077 30.532 -0.455 RESID 45 (W): H 10.351 10.351 8.305 2.046 RESID 46 (D): N 121.897 121.897 120.896 1.001 RESID 46 (D): HA 4.857 4.857 4.961 -0.104 RESID 46 (D): CA 52.797 52.797 53.791 -0.994 RESID 46 (D): CB 45.075 45.075 44.855 0.220 RESID 46 (D): H 9.471 9.471 8.259 1.212 RESID 47 (S): N 113.805 113.805 119.011 -5.206 RESID 47 (S): HA 5.043 5.043 4.865 0.178 RESID 47 (S): CA 53.059 53.059 56.897 -3.838 RESID 47 (S): CB 64.880 64.880 64.780 0.100 RESID 47 (S): H 8.502 8.502 8.509 -0.007 RESID 48 (S): N 119.614 119.614 121.857 -2.243 RESID 48 (S): HA 4.264 4.264 4.297 -0.033 RESID 48 (S): CA 59.404 59.404 59.963 -0.559 RESID 48 (S): CB 62.026 62.026 63.625 -1.599 RESID 48 (S): H 8.517 8.517 8.628 -0.111 RESID 49 (N): N 118.260 118.260 119.137 -0.877 RESID 49 (N): HA 4.898 4.898 4.493 0.405 RESID 49 (N): CA 52.841 52.841 54.159 -1.318 RESID 49 (N): CB 37.720 37.720 38.420 -0.700 RESID 49 (N): H 7.816 7.816 8.203 -0.387 RESID 50 (T): N 119.288 119.288 117.066 2.222 RESID 50 (T): HA 4.541 4.541 4.499 0.042 RESID 50 (T): CA 62.137 62.137 62.941 -0.804 RESID 50 (T): CB 67.100 67.100 70.261 -3.161 RESID 50 (T): H 9.049 9.049 8.471 0.578 RESID 51 (D): N 118.825 118.825 120.725 -1.900 RESID 51 (D): HA 4.586 4.586 4.826 -0.240 RESID 51 (D): CA 54.690 54.690 54.846 -0.156 RESID 51 (D): CB 39.658 39.658 42.746 -3.088 RESID 51 (D): H 8.251 8.251 8.395 -0.144 RESID 52 (I): N 118.411 118.411 121.216 -2.805 RESID 52 (I): HA 3.925 3.925 4.344 -0.419 RESID 52 (I): CA 61.681 61.681 61.294 0.387 RESID 52 (I): CB 38.896 38.896 38.529 0.367 RESID 52 (I): H 7.169 7.169 8.176 -1.007 RESID 53 (L): N 120.126 120.126 121.750 -1.624 RESID 53 (L): HA 5.021 5.021 5.209 -0.188 RESID 53 (L): CA 53.281 53.281 53.280 0.001 RESID 53 (L): CB 46.405 46.405 44.355 2.050 RESID 53 (L): H 7.876 7.876 7.804 0.072 RESID 54 (S): N 122.252 122.252 117.842 4.410 RESID 54 (S): HA 4.959 4.959 4.850 0.109 RESID 54 (S): CA 54.724 54.724 57.304 -2.580 RESID 54 (S): CB 64.417 64.417 65.757 -1.340 RESID 54 (S): H 8.650 8.650 8.483 0.167 RESID 55 (I): N 123.973 123.973 124.900 -0.927 RESID 55 (I): HA 4.901 4.901 4.091 0.810 RESID 55 (I): CA 58.868 58.868 60.307 -1.439 RESID 55 (I): CB 41.418 41.418 39.756 1.662 RESID 55 (I): H 9.081 9.081 8.455 0.626 RESID 56 (S): N 119.540 119.540 122.140 -2.600 RESID 56 (S): HA 4.387 4.387 4.086 0.301 RESID 56 (S): CA 56.626 56.626 56.420 0.206 RESID 56 (S): CB 63.106 63.106 64.130 -1.024 RESID 56 (S): H 7.905 7.905 8.086 -0.181 RESID 57 (N): N 124.207 124.207 123.433 0.774 RESID 57 (N): HA 5.019 5.019 4.580 0.439 RESID 57 (N): CA 52.469 52.469 54.106 -1.637 RESID 57 (N): CB 40.090 40.090 39.237 0.853 RESID 57 (N): H 8.945 8.945 8.571 0.374 RESID 58 (A): N 124.301 124.301 122.065 2.236 RESID 58 (A): HA 4.133 4.133 4.140 -0.007 RESID 58 (A): CA 51.287 51.287 52.328 -1.041 RESID 58 (A): CB 18.354 18.354 18.681 -0.327 RESID 58 (A): H 8.150 8.150 7.563 0.587 RESID 59 (S): N 113.299 113.299 115.881 -2.582 RESID 59 (S): HA 4.698 4.698 4.315 0.383 RESID 59 (S): CA 60.003 60.003 59.465 0.538 RESID 59 (S): CB 62.574 62.574 63.643 -1.069 RESID 59 (S): H 8.377 8.377 8.608 -0.231 RESID 60 (D): N 116.275 116.275 121.306 -5.031 RESID 60 (D): HA 4.661 4.661 4.490 0.171 RESID 60 (D): CA 52.769 52.769 56.583 -3.814 RESID 60 (D): CB 39.712 39.712 41.379 -1.667 RESID 60 (D): H 8.311 8.311 8.501 -0.190 RESID 61 (S): N 112.650 112.650 109.413 3.237 RESID 61 (S): HA 4.630 4.630 4.431 0.199 RESID 61 (S): CA 56.180 56.180 58.699 -2.519 RESID 61 (S): CB 61.843 61.843 64.070 -2.227 RESID 61 (S): H 7.588 7.588 8.484 -0.896 RESID 62 (H): N 119.790 119.790 123.689 -3.899 RESID 62 (H): HA 4.047 4.047 4.637 -0.590 RESID 62 (H): CA 56.919 56.919 56.538 0.381 RESID 62 (H): CB 27.524 27.524 30.889 -3.365 RESID 62 (H): H 8.029 8.029 8.007 0.022 RESID 63 (G): N 113.301 113.301 109.454 3.847 RESID 63 (G): CA 43.653 43.653 43.882 -0.229 RESID 63 (G): H 8.733 8.733 8.197 0.536 RESID 64 (L): N 120.664 120.664 112.478 8.186 RESID 64 (L): HA 4.386 4.386 4.869 -0.483 RESID 64 (L): CA 54.893 54.893 55.068 -0.175 RESID 64 (L): CB 41.463 41.463 44.932 -3.469 RESID 64 (L): H 7.679 7.679 7.519 0.160 RESID 65 (A): N 108.346 108.346 119.110 -10.764 RESID 65 (A): HA 5.402 5.402 4.695 0.707 RESID 65 (A): CA 49.267 49.267 50.592 -1.325 RESID 65 (A): CB 21.555 21.555 22.332 -0.777 RESID 65 (A): H 9.874 9.874 8.238 1.636 RESID 66 (S): N 115.951 115.951 114.181 1.770 RESID 66 (S): HA 4.909 4.909 5.703 -0.794 RESID 66 (S): CA 56.645 56.645 56.997 -0.352 RESID 66 (S): CB 63.823 63.823 66.450 -2.627 RESID 66 (S): H 8.938 8.938 8.484 0.454 RESID 67 (T): N 113.596 113.596 116.396 -2.800 RESID 67 (T): HA 4.649 4.649 4.861 -0.212 RESID 67 (T): CA 59.216 59.216 62.114 -2.898 RESID 67 (T): CB 69.006 69.006 70.789 -1.783 RESID 67 (T): H 8.258 8.258 8.212 0.046 RESID 68 (L): N 124.151 124.151 120.997 3.154 RESID 68 (L): HA 4.356 4.356 4.843 -0.487 RESID 68 (L): CA 55.112 55.112 55.006 0.106 RESID 68 (L): CB 42.915 42.915 41.956 0.959 RESID 68 (L): H 8.616 8.616 8.114 0.502 RESID 69 (N): N 115.821 115.821 119.250 -3.429 RESID 69 (N): HA 4.644 4.644 4.898 -0.254 RESID 69 (N): CA 51.456 51.456 52.241 -0.785 RESID 69 (N): CB 42.306 42.306 42.114 0.192 RESID 69 (N): H 7.965 7.965 8.200 -0.235 RESID 70 (Q): N 114.564 114.564 118.402 -3.838 RESID 70 (Q): HA 3.925 3.925 4.696 -0.771 RESID 70 (Q): CA 55.237 55.237 55.651 -0.414 RESID 70 (Q): CB 29.006 29.006 28.673 0.333 RESID 70 (Q): H 8.287 8.287 8.699 -0.412 RESID 71 (G): N 108.006 108.006 108.112 -0.106 RESID 71 (G): CA 43.686 43.686 44.169 -0.483 RESID 71 (G): H 8.520 8.520 7.795 0.725 RESID 72 (N): N 117.785 117.785 118.201 -0.416 RESID 72 (N): HA 5.473 5.473 5.255 0.218 RESID 72 (N): CA 51.691 51.691 52.324 -0.633 RESID 72 (N): CB 39.896 39.896 41.251 -1.355 RESID 72 (N): H 8.420 8.420 8.516 -0.096 RESID 73 (V): N 115.848 115.848 113.307 2.541 RESID 73 (V): HA 4.531 4.531 4.666 -0.135 RESID 73 (V): CA 58.975 58.975 59.239 -0.264 RESID 73 (V): CB 35.179 35.179 35.407 -0.228 RESID 73 (V): H 8.990 8.990 9.122 -0.132 RESID 74 (K): N 123.195 123.195 122.122 1.073 RESID 74 (K): HA 5.156 5.156 4.731 0.425 RESID 74 (K): CA 53.881 53.881 54.275 -0.394 RESID 74 (K): CB 33.597 33.597 33.630 -0.033 RESID 74 (K): H 8.715 8.715 8.061 0.654 RESID 75 (V): N 129.522 129.522 126.728 2.794 RESID 75 (V): HA 4.542 4.542 4.561 -0.019 RESID 75 (V): CA 60.816 60.816 61.824 -1.008 RESID 75 (V): CB 32.483 32.483 33.138 -0.655 RESID 75 (V): H 8.975 8.975 8.356 0.619 RESID 76 (T): N 120.548 120.548 122.520 -1.972 RESID 76 (T): HA 5.066 5.066 4.716 0.350 RESID 76 (T): CA 59.783 59.783 61.356 -1.573 RESID 76 (T): CB 70.733 70.733 71.286 -0.553 RESID 76 (T): H 8.650 8.650 8.248 0.402 RESID 77 (A): N 126.454 126.454 128.207 -1.753 RESID 77 (A): HA 4.380 4.380 5.577 -1.197 RESID 77 (A): CA 48.430 48.430 50.059 -1.629 RESID 77 (A): CB 20.544 20.544 22.548 -2.004 RESID 77 (A): H 8.674 8.674 8.754 -0.080 RESID 78 (S): N 113.568 113.568 117.551 -3.983 RESID 78 (S): HA 5.376 5.376 4.887 0.489 RESID 78 (S): CA 56.077 56.077 57.041 -0.964 RESID 78 (S): CB 65.730 65.730 66.184 -0.454 RESID 78 (S): H 8.117 8.117 8.423 -0.306 RESID 79 (I): N 121.071 121.071 123.244 -2.173 RESID 79 (I): HA 4.141 4.141 4.485 -0.344 RESID 79 (I): CA 61.124 61.124 60.706 0.418 RESID 79 (I): CB 38.809 38.809 40.929 -2.120 RESID 79 (I): H 8.446 8.446 7.865 0.581 RESID 80 (G): N 117.157 117.157 115.420 1.737 RESID 80 (G): CA 46.006 46.006 46.473 -0.467 RESID 80 (G): H 8.899 8.899 8.701 0.198 RESID 81 (G): N 110.716 110.716 111.028 -0.312 RESID 81 (G): CA 44.378 44.378 44.975 -0.597 RESID 81 (G): H 8.742 8.742 8.159 0.583 RESID 82 (I): N 124.112 124.112 121.753 2.359 RESID 82 (I): HA 4.200 4.200 4.253 -0.053 RESID 82 (I): CA 59.033 59.033 60.232 -1.199 RESID 82 (I): CB 36.777 36.777 38.565 -1.788 RESID 82 (I): H 8.188 8.188 8.050 0.138 RESID 83 (Q): N 122.453 122.453 121.410 1.043 RESID 83 (Q): HA 5.395 5.395 4.596 0.799 RESID 83 (Q): CA 53.020 53.020 54.217 -1.197 RESID 83 (Q): CB 32.515 32.515 33.026 -0.511 RESID 83 (Q): H 8.423 8.423 8.131 0.292 RESID 84 (G): N 111.437 111.437 108.384 3.053 RESID 84 (G): CA 43.698 43.698 44.218 -0.520 RESID 84 (G): H 8.931 8.931 8.989 -0.058 RESID 85 (S): N 113.877 113.877 115.634 -1.757 RESID 85 (S): HA 5.841 5.841 5.183 0.658 RESID 85 (S): CA 56.264 56.264 56.563 -0.299 RESID 85 (S): CB 66.946 66.946 66.063 0.883 RESID 85 (S): H 8.710 8.710 8.347 0.363 RESID 86 (T): N 115.389 115.389 115.250 0.139 RESID 86 (T): HA 4.772 4.772 4.586 0.186 RESID 86 (T): CA 60.313 60.313 61.577 -1.264 RESID 86 (T): CB 69.953 69.953 71.240 -1.288 RESID 86 (T): H 8.854 8.854 8.859 -0.005 RESID 87 (D): N 124.623 124.623 122.309 2.314 RESID 87 (D): HA 5.436 5.436 4.905 0.531 RESID 87 (D): CA 53.796 53.796 53.300 0.496 RESID 87 (D): CB 42.010 42.010 42.973 -0.963 RESID 87 (D): H 7.953 7.953 8.518 -0.565 RESID 88 (F): N 123.577 123.577 125.763 -2.186 RESID 88 (F): HA 4.931 4.931 5.206 -0.275 RESID 88 (F): CA 56.968 56.968 56.503 0.465 RESID 88 (F): CB 42.884 42.884 43.795 -0.911 RESID 88 (F): H 9.094 9.094 8.469 0.625 RESID 89 (K): N 126.965 126.965 126.955 0.010 RESID 89 (K): HA 5.038 5.038 4.745 0.293 RESID 89 (K): CA 53.889 53.889 55.044 -1.155 RESID 89 (K): CB 34.669 34.669 35.630 -0.961 RESID 89 (K): H 7.269 7.269 8.152 -0.883 RESID 90 (V): N 126.148 126.148 124.484 1.664 RESID 90 (V): HA 5.011 5.011 5.197 -0.186 RESID 90 (V): CA 59.547 59.547 59.781 -0.234 RESID 90 (V): CB 30.948 30.948 33.072 -2.123 RESID 90 (V): H 9.086 9.086 8.694 0.392 RESID 91 (T): N 120.506 120.506 117.679 2.827 RESID 91 (T): HA 4.568 4.568 4.666 -0.098 RESID 91 (T): CA 59.348 59.348 60.143 -0.795 RESID 91 (T): CB 68.970 68.970 71.461 -2.491 RESID 91 (T): H 8.757 8.757 7.929 0.828 N HA C CA CB H RESID 3 (A): 1.278 0.076 ----- -0.995 0.034 0.358 RESID 4 (A): -0.933 0.045 ----- -1.155 -0.752 -0.028 RESID 5 (L): 3.238 -0.311 ----- -0.550 -0.764 0.032 RESID 6 (V): 1.211 -0.218 ----- -0.069 -0.940 1.438 RESID 7 (S): -0.494 -0.256 ----- -1.076 -1.540 0.120 RESID 8 (I): 2.146 -0.160 ----- -0.910 -0.748 0.167 RESID 9 (S): 0.836 -0.034 ----- -1.922 0.180 0.214 RESID 10 (V): 5.358 0.384 ----- 1.166 -0.605 0.403 RESID 11 (S): 0.801 ----- ----- ----- 1.331 0.939 RESID 12 (P): ----- -0.161 ----- -1.940 1.625 ----- RESID 13 (T): -1.117 0.171 ----- -0.962 -0.601 0.224 RESID 14 (N): -0.102 -0.748 ----- 0.683 -3.223 -0.048 RESID 15 (S): -3.232 0.088 ----- -2.427 -0.675 0.933 RESID 16 (T): -1.198 -0.231 ----- -1.938 0.622 -0.110 RESID 17 (V): 3.799 -0.117 ----- -0.155 0.136 -0.134 RESID 18 (A): 0.749 -0.210 ----- -0.594 -0.563 -0.475 RESID 19 (K): -1.178 -0.493 ----- 0.036 -1.278 -0.550 RESID 20 (G): 2.132 ----- ----- -1.507 ----- -0.005 RESID 21 (L): -1.245 -0.029 ----- -1.108 -5.125 0.029 RESID 22 (Q): -2.558 -0.194 ----- -0.467 -0.677 -0.145 RESID 23 (E): -4.135 -0.099 ----- -2.509 -0.019 -0.468 RESID 24 (N): 3.194 0.011 ----- -0.483 0.487 0.775 RESID 25 (F): -0.380 -0.081 ----- 0.018 -3.280 0.304 RESID 26 (K): -4.831 1.113 ----- -2.055 -0.328 1.506 RESID 27 (A): -1.935 0.730 ----- -2.016 -0.403 0.751 RESID 28 (T): 3.982 -0.172 ----- 0.660 -1.210 0.832 RESID 29 (G): 1.894 ----- ----- 0.516 ----- 0.304 RESID 30 (I): -1.704 0.150 ----- -0.857 -4.142 -0.944 RESID 31 (F): 0.850 0.299 ----- -0.118 -2.226 -0.381 RESID 32 (T): -2.657 0.311 ----- -1.744 -0.202 0.339 RESID 33 (D): -2.432 -0.065 ----- -1.558 -1.923 -0.485 RESID 34 (N): -1.694 -0.014 ----- -0.380 -0.044 0.452 RESID 35 (S): 0.753 -0.209 ----- 0.191 -0.698 -0.135 RESID 36 (N): -6.543 -2.445 ----- -2.419 1.870 0.025 RESID 37 (S): -3.429 -0.117 ----- -0.304 -1.208 -0.137 RESID 38 (D): 3.352 0.068 ----- 0.483 -1.997 0.317 RESID 39 (I): -1.429 1.121 ----- -2.692 -0.430 -0.101 RESID 40 (T): 8.156 0.158 ----- ----- -0.216 0.688 RESID 41 (D): -5.123 -1.130 ----- -0.642 -2.089 0.008 RESID 42 (Q): -0.514 0.065 ----- -0.553 3.141 0.363 RESID 43 (V): -12.567 -0.249 ----- -3.715 -1.534 -1.337 RESID 44 (T): -8.927 -0.270 ----- -0.941 -0.201 0.055 RESID 45 (W): 6.941 0.040 ----- 0.601 -0.455 2.046 RESID 46 (D): 1.001 -0.104 ----- -0.994 0.220 1.212 RESID 47 (S): -5.206 0.178 ----- -3.838 0.100 -0.007 RESID 48 (S): -2.243 -0.033 ----- -0.559 -1.599 -0.111 RESID 49 (N): -0.877 0.405 ----- -1.318 -0.700 -0.387 RESID 50 (T): 2.222 0.042 ----- -0.804 -3.161 0.578 RESID 51 (D): -1.900 -0.240 ----- -0.156 -3.088 -0.144 RESID 52 (I): -2.805 -0.419 ----- 0.387 0.367 -1.007 RESID 53 (L): -1.624 -0.188 ----- 0.001 2.050 0.072 RESID 54 (S): 4.410 0.109 ----- -2.580 -1.340 0.167 RESID 55 (I): -0.927 0.810 ----- -1.439 1.662 0.626 RESID 56 (S): -2.600 0.301 ----- 0.206 -1.024 -0.181 RESID 57 (N): 0.774 0.439 ----- -1.637 0.853 0.374 RESID 58 (A): 2.236 -0.007 ----- -1.041 -0.327 0.587 RESID 59 (S): -2.582 0.383 ----- 0.538 -1.069 -0.231 RESID 60 (D): -5.031 0.171 ----- -3.814 -1.667 -0.190 RESID 61 (S): 3.237 0.199 ----- -2.519 -2.227 -0.896 RESID 62 (H): -3.899 -0.590 ----- 0.381 -3.365 0.022 RESID 63 (G): 3.847 ----- ----- -0.229 ----- 0.536 RESID 64 (L): 8.186 -0.483 ----- -0.175 -3.469 0.160 RESID 65 (A): -10.764 0.707 ----- -1.325 -0.777 1.636 RESID 66 (S): 1.770 -0.794 ----- -0.352 -2.627 0.454 RESID 67 (T): -2.800 -0.212 ----- -2.898 -1.783 0.046 RESID 68 (L): 3.154 -0.487 ----- 0.106 0.959 0.502 RESID 69 (N): -3.429 -0.254 ----- -0.785 0.192 -0.235 RESID 70 (Q): -3.838 -0.771 ----- -0.414 0.333 -0.412 RESID 71 (G): -0.106 ----- ----- -0.483 ----- 0.725 RESID 72 (N): -0.416 0.218 ----- -0.633 -1.355 -0.096 RESID 73 (V): 2.541 -0.135 ----- -0.264 -0.228 -0.132 RESID 74 (K): 1.073 0.425 ----- -0.394 -0.033 0.654 RESID 75 (V): 2.794 -0.019 ----- -1.008 -0.655 0.619 RESID 76 (T): -1.972 0.350 ----- -1.573 -0.553 0.402 RESID 77 (A): -1.753 -1.197 ----- -1.629 -2.004 -0.080 RESID 78 (S): -3.983 0.489 ----- -0.964 -0.454 -0.306 RESID 79 (I): -2.173 -0.344 ----- 0.418 -2.120 0.581 RESID 80 (G): 1.737 ----- ----- -0.467 ----- 0.198 RESID 81 (G): -0.312 ----- ----- -0.597 ----- 0.583 RESID 82 (I): 2.359 -0.053 ----- -1.199 -1.788 0.138 RESID 83 (Q): 1.043 0.799 ----- -1.197 -0.511 0.292 RESID 84 (G): 3.053 ----- ----- -0.520 ----- -0.058 RESID 85 (S): -1.757 0.658 ----- -0.299 0.883 0.363 RESID 86 (T): 0.139 0.186 ----- -1.264 -1.288 -0.005 RESID 87 (D): 2.314 0.531 ----- 0.496 -0.963 -0.565 RESID 88 (F): -2.186 -0.275 ----- 0.465 -0.911 0.625 RESID 89 (K): 0.010 0.293 ----- -1.155 -0.961 -0.883 RESID 90 (V): 1.664 -0.186 ----- -0.234 -2.123 0.392 RESID 91 (T): 2.827 -0.098 ----- -0.795 -2.491 0.828 DATA CS_STAT_INFO N RMS: 3.546 ppm Count: 88 Average Difference: 0.369 +/- 3.547 ppm DATA CS_STAT_INFO HA RMS: 0.534 ppm Count: 94 Average Difference: 0.069 +/- 0.533 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.363 ppm Count: 88 Average Difference: 0.875 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 1.643 ppm Count: 83 Average Difference: 0.851 +/- 1.414 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 88 Average Difference: -0.177 +/- 0.571 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.457 -0.180 RESID 2 (P): CA 61.221 61.221 63.181 -1.960 RESID 2 (P): CB 31.416 31.416 32.210 -0.794 RESID 3 (A): N 123.804 123.804 123.405 0.399 RESID 3 (A): HA 4.206 4.206 4.362 -0.156 RESID 3 (A): CA 51.395 51.395 52.846 -1.451 RESID 3 (A): CB 18.840 18.840 20.238 -1.398 RESID 3 (A): H 8.647 8.647 8.503 0.144 RESID 4 (A): N 124.059 124.059 121.532 2.527 RESID 4 (A): HA 4.709 4.709 4.595 0.114 RESID 4 (A): CA 50.022 50.022 50.488 -0.466 RESID 4 (A): CB 19.897 19.897 21.069 -1.172 RESID 4 (A): H 8.239 8.239 7.950 0.289 RESID 5 (L): N 124.019 124.019 120.672 3.347 RESID 5 (L): HA 3.372 3.372 4.139 -0.767 RESID 5 (L): CA 55.008 55.008 55.851 -0.843 RESID 5 (L): CB 41.242 41.242 40.999 0.243 RESID 5 (L): H 8.560 8.560 8.781 -0.221 RESID 6 (V): N 123.356 123.356 121.967 1.389 RESID 6 (V): HA 4.097 4.097 4.255 -0.158 RESID 6 (V): CA 62.340 62.340 63.081 -0.741 RESID 6 (V): CB 32.948 32.948 33.862 -0.914 RESID 6 (V): H 9.119 9.119 8.320 0.799 RESID 7 (S): N 112.134 112.134 114.259 -2.125 RESID 7 (S): HA 4.445 4.445 4.768 -0.323 RESID 7 (S): CA 56.349 56.349 58.365 -2.016 RESID 7 (S): CB 64.361 64.361 66.639 -2.278 RESID 7 (S): H 7.680 7.680 7.712 -0.032 RESID 8 (I): N 118.674 118.674 119.861 -1.187 RESID 8 (I): HA 4.673 4.673 4.600 0.073 RESID 8 (I): CA 59.146 59.146 61.306 -2.160 RESID 8 (I): CB 41.674 41.674 42.636 -0.962 RESID 8 (I): H 8.354 8.354 8.380 -0.026 RESID 9 (S): N 121.318 121.318 122.220 -0.902 RESID 9 (S): HA 4.863 4.863 4.835 0.028 RESID 9 (S): CA 55.381 55.381 57.573 -2.192 RESID 9 (S): CB 64.243 64.243 63.283 0.960 RESID 9 (S): H 9.028 9.028 8.609 0.419 RESID 10 (V): N 127.509 127.509 121.948 5.561 RESID 10 (V): HA 5.050 5.050 4.924 0.126 RESID 10 (V): CA 60.912 60.912 59.789 1.123 RESID 10 (V): CB 33.387 33.387 34.578 -1.191 RESID 10 (V): H 8.911 8.911 8.457 0.454 RESID 11 (S): N 121.861 121.861 122.319 -0.458 RESID 11 (S): CB 64.373 64.373 62.817 1.556 RESID 11 (S): H 9.205 9.205 8.658 0.547 RESID 12 (P): HA 4.704 4.704 4.650 0.054 RESID 12 (P): CA 60.899 60.899 62.854 -1.955 RESID 12 (P): CB 34.089 34.089 32.262 1.827 RESID 13 (T): N 116.138 116.138 117.412 -1.274 RESID 13 (T): HA 4.770 4.770 4.577 0.193 RESID 13 (T): CA 60.153 60.153 61.495 -1.342 RESID 13 (T): CB 69.426 69.426 69.885 -0.459 RESID 13 (T): H 8.679 8.679 8.718 -0.039 RESID 14 (N): N 124.457 124.457 124.861 -0.404 RESID 14 (N): HA 4.695 4.695 5.312 -0.617 RESID 14 (N): CA 53.128 53.128 52.286 0.842 RESID 14 (N): CB 36.593 36.593 39.562 -2.969 RESID 14 (N): H 8.710 8.710 8.771 -0.061 RESID 15 (S): N 113.673 113.673 118.892 -5.219 RESID 15 (S): HA 4.648 4.648 4.734 -0.086 RESID 15 (S): CA 55.644 55.644 58.303 -2.659 RESID 15 (S): CB 63.953 63.953 64.024 -0.071 RESID 15 (S): H 9.127 9.127 8.621 0.506 RESID 16 (T): N 113.579 113.579 112.418 1.161 RESID 16 (T): HA 4.976 4.976 4.466 0.510 RESID 16 (T): CA 58.445 58.445 60.804 -2.359 RESID 16 (T): CB 70.534 70.534 70.126 0.407 RESID 16 (T): H 7.962 7.962 8.179 -0.217 RESID 17 (V): N 121.479 121.479 122.464 -0.985 RESID 17 (V): HA 4.320 4.320 4.347 -0.027 RESID 17 (V): CA 59.937 59.937 60.129 -0.192 RESID 17 (V): CB 35.404 35.404 35.276 0.128 RESID 17 (V): H 7.969 7.969 8.560 -0.591 RESID 18 (A): N 126.014 126.014 126.967 -0.953 RESID 18 (A): HA 4.175 4.175 4.266 -0.091 RESID 18 (A): CA 50.963 50.963 51.954 -0.991 RESID 18 (A): CB 18.922 18.922 19.594 -0.672 RESID 18 (A): H 7.756 7.756 8.145 -0.389 RESID 19 (K): N 119.741 119.741 122.442 -2.701 RESID 19 (K): HA 3.487 3.487 3.957 -0.470 RESID 19 (K): CA 57.772 57.772 57.359 0.413 RESID 19 (K): CB 31.602 31.602 32.881 -1.279 RESID 19 (K): H 7.893 7.893 7.971 -0.078 RESID 20 (G): N 116.709 116.709 114.927 1.782 RESID 20 (G): CA 43.763 43.763 45.295 -1.532 RESID 20 (G): H 8.615 8.615 8.814 -0.199 RESID 21 (L): N 123.004 123.004 121.964 1.040 RESID 21 (L): HA 4.588 4.588 4.679 -0.091 RESID 21 (L): CA 53.365 53.365 54.397 -1.032 RESID 21 (L): CB 40.962 40.962 46.193 -5.231 RESID 21 (L): H 8.013 8.013 7.840 0.173 RESID 22 (Q): N 117.504 117.504 119.798 -2.294 RESID 22 (Q): HA 5.128 5.128 5.142 -0.014 RESID 22 (Q): CA 53.669 53.669 53.901 -0.232 RESID 22 (Q): CB 30.914 30.914 31.928 -1.014 RESID 22 (Q): H 8.223 8.223 8.390 -0.167 RESID 23 (E): N 118.125 118.125 119.841 -1.716 RESID 23 (E): HA 4.563 4.563 4.512 0.051 RESID 23 (E): CA 52.867 52.867 54.089 -1.222 RESID 23 (E): CB 32.874 32.874 33.244 -0.370 RESID 23 (E): H 8.188 8.188 8.202 -0.014 RESID 24 (N): N 125.841 125.841 120.672 5.169 RESID 24 (N): HA 4.778 4.778 4.798 -0.020 RESID 24 (N): CA 52.511 52.511 52.183 0.328 RESID 24 (N): CB 39.746 39.746 40.418 -0.672 RESID 24 (N): H 9.391 9.391 8.285 1.106 RESID 25 (F): N 122.823 122.823 119.638 3.185 RESID 25 (F): HA 4.651 4.651 4.703 -0.052 RESID 25 (F): CA 57.123 57.123 56.041 1.083 RESID 25 (F): CB 39.059 39.059 41.860 -2.801 RESID 25 (F): H 8.062 8.062 8.178 -0.116 RESID 26 (K): N 119.114 119.114 119.222 -0.108 RESID 26 (K): HA 5.244 5.244 4.777 0.467 RESID 26 (K): CA 52.976 52.976 55.556 -2.580 RESID 26 (K): CB 34.661 34.661 36.210 -1.549 RESID 26 (K): H 9.255 9.255 8.561 0.694 RESID 27 (A): N 125.586 125.586 126.577 -0.991 RESID 27 (A): HA 5.262 5.262 4.876 0.386 RESID 27 (A): CA 48.817 48.817 51.301 -2.484 RESID 27 (A): CB 21.160 21.160 22.315 -1.155 RESID 27 (A): H 9.120 9.120 8.890 0.230 RESID 28 (T): N 120.627 120.627 115.769 4.858 RESID 28 (T): HA 4.837 4.837 4.767 0.070 RESID 28 (T): CA 60.566 60.566 59.909 0.657 RESID 28 (T): CB 69.478 69.478 70.738 -1.260 RESID 28 (T): H 9.062 9.062 8.071 0.991 RESID 29 (G): N 115.788 115.788 112.986 2.802 RESID 29 (G): CA 44.316 44.316 44.009 0.307 RESID 29 (G): H 9.663 9.663 9.105 0.558 RESID 30 (I): N 123.085 123.085 127.248 -4.163 RESID 30 (I): HA 4.778 4.778 4.182 0.596 RESID 30 (I): CA 59.388 59.388 59.904 -0.516 RESID 30 (I): CB 36.883 36.883 39.905 -3.022 RESID 30 (I): H 7.914 7.914 8.383 -0.469 RESID 31 (F): N 125.209 125.209 127.120 -1.911 RESID 31 (F): HA 5.370 5.370 4.934 0.436 RESID 31 (F): CA 56.487 56.487 55.333 1.154 RESID 31 (F): CB 41.153 41.153 40.011 1.142 RESID 31 (F): H 8.316 8.316 7.688 0.628 RESID 32 (T): N 113.843 113.843 114.293 -0.450 RESID 32 (T): HA 4.404 4.404 4.233 0.171 RESID 32 (T): CA 64.157 64.157 64.716 -0.560 RESID 32 (T): CB 68.540 68.540 68.205 0.335 RESID 32 (T): H 9.335 9.335 8.668 0.667 RESID 33 (D): N 118.800 118.800 121.336 -2.536 RESID 33 (D): HA 4.621 4.621 4.701 -0.080 RESID 33 (D): CA 51.963 51.963 54.028 -2.065 RESID 33 (D): CB 38.494 38.494 40.946 -2.452 RESID 33 (D): H 7.689 7.689 7.830 -0.141 RESID 34 (N): N 112.995 112.995 113.403 -0.408 RESID 34 (N): HA 4.348 4.348 4.331 0.017 RESID 34 (N): CA 54.346 54.346 54.781 -0.435 RESID 34 (N): CB 36.490 36.490 36.167 0.323 RESID 34 (N): H 8.370 8.370 8.064 0.306 RESID 35 (S): N 115.545 115.545 115.293 0.252 RESID 35 (S): HA 4.413 4.413 4.606 -0.193 RESID 35 (S): CA 57.882 57.882 56.807 1.075 RESID 35 (S): CB 63.770 63.770 63.494 0.276 RESID 35 (S): H 7.990 7.990 7.951 0.039 RESID 36 (N): N 116.053 116.053 125.791 -9.738 RESID 36 (N): HA 2.890 2.890 5.075 -2.185 RESID 36 (N): CA 50.674 50.674 52.703 -2.029 RESID 36 (N): CB 41.799 41.799 39.824 1.975 RESID 36 (N): H 8.518 8.518 8.336 0.182 RESID 37 (S): N 113.191 113.191 116.127 -2.936 RESID 37 (S): HA 4.715 4.715 4.669 0.046 RESID 37 (S): CA 56.801 56.801 57.010 -0.209 RESID 37 (S): CB 64.872 64.872 66.133 -1.261 RESID 37 (S): H 8.667 8.667 8.736 -0.069 RESID 38 (D): N 123.962 123.962 121.421 2.541 RESID 38 (D): HA 4.987 4.987 4.723 0.264 RESID 38 (D): CA 54.201 54.201 53.583 0.618 RESID 38 (D): CB 39.929 39.929 41.855 -1.926 RESID 38 (D): H 8.848 8.848 8.487 0.361 RESID 39 (I): N 121.216 121.216 124.743 -3.527 RESID 39 (I): HA 4.871 4.871 3.764 1.107 RESID 39 (I): CA 59.707 59.707 62.315 -2.608 RESID 39 (I): CB 37.086 37.086 37.745 -0.659 RESID 39 (I): H 8.815 8.815 8.395 0.420 RESID 40 (T): N 122.867 122.867 114.798 8.069 RESID 40 (T): HA 4.288 4.288 4.155 0.133 RESID 40 (T): CB 68.527 68.527 68.817 -0.290 RESID 40 (T): H 8.679 8.679 8.026 0.653 RESID 41 (D): N 114.081 114.081 119.219 -5.138 RESID 41 (D): HA 3.698 3.698 4.793 -1.095 RESID 41 (D): CA 53.478 53.478 54.262 -0.784 RESID 41 (D): CB 38.718 38.718 40.821 -2.103 RESID 41 (D): H 8.539 8.539 8.534 0.005 RESID 42 (Q): N 117.087 117.087 117.159 -0.072 RESID 42 (Q): HA 4.151 4.151 4.010 0.141 RESID 42 (Q): CA 55.536 55.536 56.139 -0.603 RESID 42 (Q): CB 30.216 30.216 27.350 2.866 RESID 42 (Q): H 7.718 7.718 7.343 0.375 RESID 43 (V): N 109.916 109.916 124.066 -14.150 RESID 43 (V): HA 4.089 4.089 4.326 -0.237 RESID 43 (V): CA 58.840 58.840 62.399 -3.559 RESID 43 (V): CB 31.273 31.273 33.295 -2.022 RESID 43 (V): H 6.902 6.902 8.396 -1.494 RESID 44 (T): N 116.272 116.272 125.501 -9.229 RESID 44 (T): HA 4.315 4.315 4.573 -0.258 RESID 44 (T): CA 61.651 61.651 61.554 0.097 RESID 44 (T): CB 68.890 68.890 69.195 -0.305 RESID 44 (T): H 8.787 8.787 8.433 0.354 RESID 45 (W): N 132.098 132.098 125.139 6.959 RESID 45 (W): HA 5.245 5.245 5.139 0.106 RESID 45 (W): CA 55.387 55.387 54.929 0.458 RESID 45 (W): CB 30.077 30.077 30.355 -0.278 RESID 45 (W): H 10.351 10.351 8.217 2.134 RESID 46 (D): N 121.897 121.897 121.850 0.047 RESID 46 (D): HA 4.857 4.857 4.988 -0.131 RESID 46 (D): CA 52.797 52.797 54.047 -1.250 RESID 46 (D): CB 45.075 45.075 45.090 -0.014 RESID 46 (D): H 9.471 9.471 8.345 1.126 RESID 47 (S): N 113.805 113.805 117.547 -3.742 RESID 47 (S): HA 5.043 5.043 5.245 -0.202 RESID 47 (S): CA 53.059 53.059 56.413 -3.354 RESID 47 (S): CB 64.880 64.880 64.921 -0.041 RESID 47 (S): H 8.502 8.502 8.556 -0.054 RESID 48 (S): N 119.614 119.614 119.785 -0.171 RESID 48 (S): HA 4.264 4.264 4.485 -0.221 RESID 48 (S): CA 59.404 59.404 59.898 -0.494 RESID 48 (S): CB 62.026 62.026 63.794 -1.768 RESID 48 (S): H 8.517 8.517 8.690 -0.173 RESID 49 (N): N 118.260 118.260 117.478 0.782 RESID 49 (N): HA 4.898 4.898 4.528 0.370 RESID 49 (N): CA 52.841 52.841 53.890 -1.049 RESID 49 (N): CB 37.720 37.720 38.480 -0.760 RESID 49 (N): H 7.816 7.816 8.039 -0.223 RESID 50 (T): N 119.288 119.288 117.242 2.046 RESID 50 (T): HA 4.541 4.541 4.360 0.181 RESID 50 (T): CA 62.137 62.137 64.201 -2.064 RESID 50 (T): CB 67.100 67.100 69.613 -2.513 RESID 50 (T): H 9.049 9.049 8.421 0.628 RESID 51 (D): N 118.825 118.825 118.576 0.249 RESID 51 (D): HA 4.586 4.586 4.780 -0.194 RESID 51 (D): CA 54.690 54.690 54.234 0.456 RESID 51 (D): CB 39.658 39.658 42.826 -3.168 RESID 51 (D): H 8.251 8.251 8.146 0.105 RESID 52 (I): N 118.411 118.411 120.862 -2.451 RESID 52 (I): HA 3.925 3.925 4.291 -0.366 RESID 52 (I): CA 61.681 61.681 61.555 0.126 RESID 52 (I): CB 38.896 38.896 39.153 -0.257 RESID 52 (I): H 7.169 7.169 7.800 -0.631 RESID 53 (L): N 120.126 120.126 125.466 -5.340 RESID 53 (L): HA 5.021 5.021 5.148 -0.127 RESID 53 (L): CA 53.281 53.281 53.441 -0.160 RESID 53 (L): CB 46.405 46.405 45.198 1.207 RESID 53 (L): H 7.876 7.876 8.091 -0.215 RESID 54 (S): N 122.252 122.252 116.329 5.923 RESID 54 (S): HA 4.959 4.959 4.849 0.110 RESID 54 (S): CA 54.724 54.724 57.101 -2.377 RESID 54 (S): CB 64.417 64.417 65.784 -1.367 RESID 54 (S): H 8.650 8.650 8.629 0.021 RESID 55 (I): N 123.973 123.973 124.670 -0.697 RESID 55 (I): HA 4.901 4.901 4.486 0.415 RESID 55 (I): CA 58.868 58.868 60.146 -1.278 RESID 55 (I): CB 41.418 41.418 39.914 1.504 RESID 55 (I): H 9.081 9.081 8.442 0.639 RESID 56 (S): N 119.540 119.540 122.146 -2.606 RESID 56 (S): HA 4.387 4.387 4.340 0.047 RESID 56 (S): CA 56.626 56.626 56.864 -0.238 RESID 56 (S): CB 63.106 63.106 65.745 -2.639 RESID 56 (S): H 7.905 7.905 8.165 -0.260 RESID 57 (N): N 124.207 124.207 122.028 2.179 RESID 57 (N): HA 5.019 5.019 5.167 -0.148 RESID 57 (N): CA 52.469 52.469 52.770 -0.301 RESID 57 (N): CB 40.090 40.090 38.621 1.469 RESID 57 (N): H 8.945 8.945 8.645 0.300 RESID 58 (A): N 124.301 124.301 122.531 1.770 RESID 58 (A): HA 4.133 4.133 4.469 -0.336 RESID 58 (A): CA 51.287 51.287 52.882 -1.595 RESID 58 (A): CB 18.354 18.354 19.301 -0.947 RESID 58 (A): H 8.150 8.150 7.792 0.358 RESID 59 (S): N 113.299 113.299 113.912 -0.613 RESID 59 (S): HA 4.698 4.698 4.217 0.481 RESID 59 (S): CA 60.003 60.003 60.745 -0.742 RESID 59 (S): CB 62.574 62.574 63.235 -0.661 RESID 59 (S): H 8.377 8.377 8.452 -0.075 RESID 60 (D): N 116.275 116.275 117.333 -1.058 RESID 60 (D): HA 4.661 4.661 4.683 -0.022 RESID 60 (D): CA 52.769 52.769 54.297 -1.528 RESID 60 (D): CB 39.712 39.712 40.734 -1.022 RESID 60 (D): H 8.311 8.311 8.065 0.246 RESID 61 (S): N 112.650 112.650 111.830 0.820 RESID 61 (S): HA 4.630 4.630 4.274 0.356 RESID 61 (S): CA 56.180 56.180 59.413 -3.233 RESID 61 (S): CB 61.843 61.843 62.914 -1.071 RESID 61 (S): H 7.588 7.588 7.998 -0.410 RESID 62 (H): N 119.790 119.790 118.937 0.853 RESID 62 (H): HA 4.047 4.047 4.638 -0.591 RESID 62 (H): CA 56.919 56.919 54.971 1.948 RESID 62 (H): CB 27.524 27.524 30.903 -3.379 RESID 62 (H): H 8.029 8.029 8.015 0.014 RESID 63 (G): N 113.301 113.301 113.527 -0.226 RESID 63 (G): CA 43.653 43.653 45.112 -1.459 RESID 63 (G): H 8.733 8.733 8.963 -0.230 RESID 64 (L): N 120.664 120.664 126.983 -6.319 RESID 64 (L): HA 4.386 4.386 4.978 -0.592 RESID 64 (L): CA 54.893 54.893 53.298 1.595 RESID 64 (L): CB 41.463 41.463 43.601 -2.138 RESID 64 (L): H 7.679 7.679 7.497 0.182 RESID 65 (A): N 108.346 108.346 126.324 -17.978 RESID 65 (A): HA 5.402 5.402 4.591 0.811 RESID 65 (A): CA 49.267 49.267 50.265 -0.998 RESID 65 (A): CB 21.555 21.555 20.206 1.349 RESID 65 (A): H 9.874 9.874 8.509 1.365 RESID 66 (S): N 115.951 115.951 119.984 -4.033 RESID 66 (S): HA 4.909 4.909 4.748 0.161 RESID 66 (S): CA 56.645 56.645 56.604 0.041 RESID 66 (S): CB 63.823 63.823 64.097 -0.274 RESID 66 (S): H 8.938 8.938 8.591 0.347 RESID 67 (T): N 113.596 113.596 118.672 -5.076 RESID 67 (T): HA 4.649 4.649 4.785 -0.136 RESID 67 (T): CA 59.216 59.216 60.549 -1.333 RESID 67 (T): CB 69.006 69.006 71.332 -2.326 RESID 67 (T): H 8.258 8.258 8.496 -0.238 RESID 68 (L): N 124.151 124.151 122.956 1.195 RESID 68 (L): HA 4.356 4.356 4.732 -0.376 RESID 68 (L): CA 55.112 55.112 55.164 -0.053 RESID 68 (L): CB 42.915 42.915 41.444 1.471 RESID 68 (L): H 8.616 8.616 8.081 0.535 RESID 69 (N): N 115.821 115.821 116.598 -0.777 RESID 69 (N): HA 4.644 4.644 4.811 -0.167 RESID 69 (N): CA 51.456 51.456 52.081 -0.625 RESID 69 (N): CB 42.306 42.306 40.843 1.463 RESID 69 (N): H 7.965 7.965 7.680 0.285 RESID 70 (Q): N 114.564 114.564 118.451 -3.887 RESID 70 (Q): HA 3.925 3.925 4.593 -0.668 RESID 70 (Q): CA 55.237 55.237 54.478 0.759 RESID 70 (Q): CB 29.006 29.006 28.732 0.274 RESID 70 (Q): H 8.287 8.287 8.669 -0.382 RESID 71 (G): N 108.006 108.006 108.382 -0.376 RESID 71 (G): CA 43.686 43.686 43.754 -0.068 RESID 71 (G): H 8.520 8.520 7.915 0.605 RESID 72 (N): N 117.785 117.785 118.883 -1.098 RESID 72 (N): HA 5.473 5.473 5.066 0.407 RESID 72 (N): CA 51.691 51.691 52.439 -0.748 RESID 72 (N): CB 39.896 39.896 40.248 -0.352 RESID 72 (N): H 8.420 8.420 8.265 0.155 RESID 73 (V): N 115.848 115.848 122.906 -7.058 RESID 73 (V): HA 4.531 4.531 4.478 0.053 RESID 73 (V): CA 58.975 58.975 60.940 -1.965 RESID 73 (V): CB 35.179 35.179 35.341 -0.162 RESID 73 (V): H 8.990 8.990 9.263 -0.273 RESID 74 (K): N 123.195 123.195 124.588 -1.393 RESID 74 (K): HA 5.156 5.156 4.823 0.333 RESID 74 (K): CA 53.881 53.881 54.838 -0.957 RESID 74 (K): CB 33.597 33.597 34.436 -0.839 RESID 74 (K): H 8.715 8.715 8.773 -0.058 RESID 75 (V): N 129.522 129.522 127.942 1.580 RESID 75 (V): HA 4.542 4.542 4.875 -0.333 RESID 75 (V): CA 60.816 60.816 61.020 -0.204 RESID 75 (V): CB 32.483 32.483 34.544 -2.061 RESID 75 (V): H 8.975 8.975 8.810 0.165 RESID 76 (T): N 120.548 120.548 123.474 -2.926 RESID 76 (T): HA 5.066 5.066 4.670 0.396 RESID 76 (T): CA 59.783 59.783 60.931 -1.148 RESID 76 (T): CB 70.733 70.733 70.628 0.105 RESID 76 (T): H 8.650 8.650 8.534 0.116 RESID 77 (A): N 126.454 126.454 127.696 -1.242 RESID 77 (A): HA 4.380 4.380 5.452 -1.072 RESID 77 (A): CA 48.430 48.430 50.690 -2.260 RESID 77 (A): CB 20.544 20.544 22.613 -2.069 RESID 77 (A): H 8.674 8.674 8.104 0.570 RESID 78 (S): N 113.568 113.568 117.420 -3.852 RESID 78 (S): HA 5.376 5.376 4.942 0.434 RESID 78 (S): CA 56.077 56.077 57.176 -1.099 RESID 78 (S): CB 65.730 65.730 65.654 0.076 RESID 78 (S): H 8.117 8.117 8.125 -0.008 RESID 79 (I): N 121.071 121.071 125.436 -4.365 RESID 79 (I): HA 4.141 4.141 4.427 -0.286 RESID 79 (I): CA 61.124 61.124 60.318 0.806 RESID 79 (I): CB 38.809 38.809 40.801 -1.992 RESID 79 (I): H 8.446 8.446 7.717 0.729 RESID 80 (G): N 117.157 117.157 116.863 0.294 RESID 80 (G): CA 46.006 46.006 46.757 -0.751 RESID 80 (G): H 8.899 8.899 8.991 -0.092 RESID 81 (G): N 110.716 110.716 110.202 0.514 RESID 81 (G): CA 44.378 44.378 44.777 -0.399 RESID 81 (G): H 8.742 8.742 8.082 0.660 RESID 82 (I): N 124.112 124.112 121.616 2.496 RESID 82 (I): HA 4.200 4.200 4.094 0.106 RESID 82 (I): CA 59.033 59.033 61.153 -2.120 RESID 82 (I): CB 36.777 36.777 37.808 -1.031 RESID 82 (I): H 8.188 8.188 8.011 0.177 RESID 83 (Q): N 122.453 122.453 121.539 0.914 RESID 83 (Q): HA 5.395 5.395 4.658 0.737 RESID 83 (Q): CA 53.020 53.020 54.401 -1.381 RESID 83 (Q): CB 32.515 32.515 32.976 -0.461 RESID 83 (Q): H 8.423 8.423 8.220 0.203 RESID 84 (G): N 111.437 111.437 107.537 3.900 RESID 84 (G): CA 43.698 43.698 45.620 -1.922 RESID 84 (G): H 8.931 8.931 8.046 0.885 RESID 85 (S): N 113.877 113.877 116.028 -2.151 RESID 85 (S): HA 5.841 5.841 5.109 0.732 RESID 85 (S): CA 56.264 56.264 57.132 -0.868 RESID 85 (S): CB 66.946 66.946 65.787 1.159 RESID 85 (S): H 8.710 8.710 8.255 0.455 RESID 86 (T): N 115.389 115.389 116.835 -1.446 RESID 86 (T): HA 4.772 4.772 4.557 0.215 RESID 86 (T): CA 60.313 60.313 60.996 -0.683 RESID 86 (T): CB 69.953 69.953 71.052 -1.099 RESID 86 (T): H 8.854 8.854 9.080 -0.226 RESID 87 (D): N 124.623 124.623 123.955 0.668 RESID 87 (D): HA 5.436 5.436 4.899 0.537 RESID 87 (D): CA 53.796 53.796 53.705 0.091 RESID 87 (D): CB 42.010 42.010 43.109 -1.099 RESID 87 (D): H 7.953 7.953 8.753 -0.800 RESID 88 (F): N 123.577 123.577 126.274 -2.697 RESID 88 (F): HA 4.931 4.931 5.176 -0.245 RESID 88 (F): CA 56.968 56.968 56.332 0.636 RESID 88 (F): CB 42.884 42.884 42.915 -0.031 RESID 88 (F): H 9.094 9.094 8.821 0.273 RESID 89 (K): N 126.965 126.965 128.193 -1.228 RESID 89 (K): HA 5.038 5.038 4.701 0.337 RESID 89 (K): CA 53.889 53.889 54.722 -0.833 RESID 89 (K): CB 34.669 34.669 34.407 0.262 RESID 89 (K): H 7.269 7.269 7.964 -0.695 RESID 90 (V): N 126.148 126.148 124.725 1.423 RESID 90 (V): HA 5.011 5.011 5.356 -0.345 RESID 90 (V): CA 59.547 59.547 59.419 0.128 RESID 90 (V): CB 30.948 30.948 33.273 -2.325 RESID 90 (V): H 9.086 9.086 8.548 0.538 RESID 91 (T): N 120.506 120.506 116.930 3.576 RESID 91 (T): HA 4.568 4.568 4.646 -0.078 RESID 91 (T): CA 59.348 59.348 58.953 0.396 RESID 91 (T): CB 68.970 68.970 72.204 -3.233 RESID 91 (T): H 8.757 8.757 7.895 0.862 N HA C CA CB H RESID 3 (A): 0.399 -0.156 ----- -1.451 -1.398 0.144 RESID 4 (A): 2.527 0.114 ----- -0.466 -1.172 0.289 RESID 5 (L): 3.347 -0.767 ----- -0.843 0.243 -0.221 RESID 6 (V): 1.389 -0.158 ----- -0.741 -0.914 0.799 RESID 7 (S): -2.125 -0.323 ----- -2.016 -2.278 -0.032 RESID 8 (I): -1.187 0.073 ----- -2.160 -0.962 -0.026 RESID 9 (S): -0.902 0.028 ----- -2.192 0.960 0.419 RESID 10 (V): 5.561 0.126 ----- 1.123 -1.191 0.454 RESID 11 (S): -0.458 ----- ----- ----- 1.556 0.547 RESID 12 (P): ----- 0.054 ----- -1.955 1.827 ----- RESID 13 (T): -1.274 0.193 ----- -1.342 -0.459 -0.039 RESID 14 (N): -0.404 -0.617 ----- 0.842 -2.969 -0.061 RESID 15 (S): -5.219 -0.086 ----- -2.659 -0.071 0.506 RESID 16 (T): 1.161 0.510 ----- -2.359 0.407 -0.217 RESID 17 (V): -0.985 -0.027 ----- -0.192 0.128 -0.591 RESID 18 (A): -0.953 -0.091 ----- -0.991 -0.672 -0.389 RESID 19 (K): -2.701 -0.470 ----- 0.413 -1.279 -0.078 RESID 20 (G): 1.782 ----- ----- -1.532 ----- -0.199 RESID 21 (L): 1.040 -0.091 ----- -1.032 -5.231 0.173 RESID 22 (Q): -2.294 -0.014 ----- -0.232 -1.014 -0.167 RESID 23 (E): -1.716 0.051 ----- -1.222 -0.370 -0.014 RESID 24 (N): 5.169 -0.020 ----- 0.328 -0.672 1.106 RESID 25 (F): 3.185 -0.052 ----- 1.083 -2.801 -0.116 RESID 26 (K): -0.108 0.467 ----- -2.580 -1.549 0.694 RESID 27 (A): -0.991 0.386 ----- -2.484 -1.155 0.230 RESID 28 (T): 4.858 0.070 ----- 0.657 -1.260 0.991 RESID 29 (G): 2.802 ----- ----- 0.307 ----- 0.558 RESID 30 (I): -4.163 0.596 ----- -0.516 -3.022 -0.469 RESID 31 (F): -1.911 0.436 ----- 1.154 1.142 0.628 RESID 32 (T): -0.450 0.171 ----- -0.560 0.335 0.667 RESID 33 (D): -2.536 -0.080 ----- -2.065 -2.452 -0.141 RESID 34 (N): -0.408 0.017 ----- -0.435 0.323 0.306 RESID 35 (S): 0.252 -0.193 ----- 1.075 0.276 0.039 RESID 36 (N): -9.738 -2.185 ----- -2.029 1.975 0.182 RESID 37 (S): -2.936 0.046 ----- -0.209 -1.261 -0.069 RESID 38 (D): 2.541 0.264 ----- 0.618 -1.926 0.361 RESID 39 (I): -3.527 1.107 ----- -2.608 -0.659 0.420 RESID 40 (T): 8.069 0.133 ----- ----- -0.290 0.653 RESID 41 (D): -5.138 -1.095 ----- -0.784 -2.103 0.005 RESID 42 (Q): -0.072 0.141 ----- -0.603 2.866 0.375 RESID 43 (V): -14.150 -0.237 ----- -3.559 -2.022 -1.494 RESID 44 (T): -9.229 -0.258 ----- 0.097 -0.305 0.354 RESID 45 (W): 6.959 0.106 ----- 0.458 -0.278 2.134 RESID 46 (D): 0.047 -0.131 ----- -1.250 -0.014 1.126 RESID 47 (S): -3.742 -0.202 ----- -3.354 -0.041 -0.054 RESID 48 (S): -0.171 -0.221 ----- -0.494 -1.768 -0.173 RESID 49 (N): 0.782 0.370 ----- -1.049 -0.760 -0.223 RESID 50 (T): 2.046 0.181 ----- -2.064 -2.513 0.628 RESID 51 (D): 0.249 -0.194 ----- 0.456 -3.168 0.105 RESID 52 (I): -2.451 -0.366 ----- 0.126 -0.257 -0.631 RESID 53 (L): -5.340 -0.127 ----- -0.160 1.207 -0.215 RESID 54 (S): 5.923 0.110 ----- -2.377 -1.367 0.021 RESID 55 (I): -0.697 0.415 ----- -1.278 1.504 0.639 RESID 56 (S): -2.606 0.047 ----- -0.238 -2.639 -0.260 RESID 57 (N): 2.179 -0.148 ----- -0.301 1.469 0.300 RESID 58 (A): 1.770 -0.336 ----- -1.595 -0.947 0.358 RESID 59 (S): -0.613 0.481 ----- -0.742 -0.661 -0.075 RESID 60 (D): -1.058 -0.022 ----- -1.528 -1.022 0.246 RESID 61 (S): 0.820 0.356 ----- -3.233 -1.071 -0.410 RESID 62 (H): 0.853 -0.591 ----- 1.948 -3.379 0.014 RESID 63 (G): -0.226 ----- ----- -1.459 ----- -0.230 RESID 64 (L): -6.319 -0.592 ----- 1.595 -2.138 0.182 RESID 65 (A): -17.978 0.811 ----- -0.998 1.349 1.365 RESID 66 (S): -4.033 0.161 ----- 0.041 -0.274 0.347 RESID 67 (T): -5.076 -0.136 ----- -1.333 -2.326 -0.238 RESID 68 (L): 1.195 -0.376 ----- -0.053 1.471 0.535 RESID 69 (N): -0.777 -0.167 ----- -0.625 1.463 0.285 RESID 70 (Q): -3.887 -0.668 ----- 0.759 0.274 -0.382 RESID 71 (G): -0.376 ----- ----- -0.068 ----- 0.605 RESID 72 (N): -1.098 0.407 ----- -0.748 -0.352 0.155 RESID 73 (V): -7.058 0.053 ----- -1.965 -0.162 -0.273 RESID 74 (K): -1.393 0.333 ----- -0.957 -0.839 -0.058 RESID 75 (V): 1.580 -0.333 ----- -0.204 -2.061 0.165 RESID 76 (T): -2.926 0.396 ----- -1.148 0.105 0.116 RESID 77 (A): -1.242 -1.072 ----- -2.260 -2.069 0.570 RESID 78 (S): -3.852 0.434 ----- -1.099 0.076 -0.008 RESID 79 (I): -4.365 -0.286 ----- 0.806 -1.992 0.729 RESID 80 (G): 0.294 ----- ----- -0.751 ----- -0.092 RESID 81 (G): 0.514 ----- ----- -0.399 ----- 0.660 RESID 82 (I): 2.496 0.106 ----- -2.120 -1.031 0.177 RESID 83 (Q): 0.914 0.737 ----- -1.381 -0.461 0.203 RESID 84 (G): 3.900 ----- ----- -1.922 ----- 0.885 RESID 85 (S): -2.151 0.732 ----- -0.868 1.159 0.455 RESID 86 (T): -1.446 0.215 ----- -0.683 -1.099 -0.226 RESID 87 (D): 0.668 0.537 ----- 0.091 -1.099 -0.800 RESID 88 (F): -2.697 -0.245 ----- 0.636 -0.031 0.273 RESID 89 (K): -1.228 0.337 ----- -0.833 0.262 -0.695 RESID 90 (V): 1.423 -0.345 ----- 0.128 -2.325 0.538 RESID 91 (T): 3.576 -0.078 ----- 0.396 -3.233 0.862 DATA CS_STAT_INFO N RMS: 4.040 ppm Count: 88 Average Difference: 0.888 +/- 3.964 ppm DATA CS_STAT_INFO HA RMS: 0.472 ppm Count: 94 Average Difference: 0.034 +/- 0.474 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.414 ppm Count: 88 Average Difference: 0.797 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 1.614 ppm Count: 83 Average Difference: 0.738 +/- 1.444 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 88 Average Difference: -0.184 +/- 0.507 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.670 -0.393 RESID 2 (P): CA 61.221 61.221 62.823 -1.602 RESID 2 (P): CB 31.416 31.416 32.705 -1.288 RESID 3 (A): N 123.804 123.804 123.402 0.402 RESID 3 (A): HA 4.206 4.206 4.737 -0.531 RESID 3 (A): CA 51.395 51.395 51.815 -0.420 RESID 3 (A): CB 18.840 18.840 19.863 -1.023 RESID 3 (A): H 8.647 8.647 8.273 0.374 RESID 4 (A): N 124.059 124.059 127.023 -2.964 RESID 4 (A): HA 4.709 4.709 4.685 0.024 RESID 4 (A): CA 50.022 50.022 50.604 -0.582 RESID 4 (A): CB 19.897 19.897 20.546 -0.649 RESID 4 (A): H 8.239 8.239 8.528 -0.289 RESID 5 (L): N 124.019 124.019 121.087 2.932 RESID 5 (L): HA 3.372 3.372 2.256 1.116 RESID 5 (L): CA 55.008 55.008 55.474 -0.466 RESID 5 (L): CB 41.242 41.242 41.796 -0.554 RESID 5 (L): H 8.560 8.560 8.102 0.458 RESID 6 (V): N 123.356 123.356 115.715 7.641 RESID 6 (V): HA 4.097 4.097 4.221 -0.124 RESID 6 (V): CA 62.340 62.340 62.076 0.264 RESID 6 (V): CB 32.948 32.948 33.629 -0.681 RESID 6 (V): H 9.119 9.119 7.809 1.310 RESID 7 (S): N 112.134 112.134 113.140 -1.006 RESID 7 (S): HA 4.445 4.445 4.775 -0.330 RESID 7 (S): CA 56.349 56.349 57.529 -1.180 RESID 7 (S): CB 64.361 64.361 66.653 -2.292 RESID 7 (S): H 7.680 7.680 7.959 -0.279 RESID 8 (I): N 118.674 118.674 115.849 2.825 RESID 8 (I): HA 4.673 4.673 4.985 -0.312 RESID 8 (I): CA 59.146 59.146 59.898 -0.751 RESID 8 (I): CB 41.674 41.674 42.537 -0.863 RESID 8 (I): H 8.354 8.354 8.182 0.172 RESID 9 (S): N 121.318 121.318 119.892 1.426 RESID 9 (S): HA 4.863 4.863 4.886 -0.023 RESID 9 (S): CA 55.381 55.381 57.164 -1.783 RESID 9 (S): CB 64.243 64.243 63.696 0.547 RESID 9 (S): H 9.028 9.028 8.732 0.296 RESID 10 (V): N 127.509 127.509 121.784 5.725 RESID 10 (V): HA 5.050 5.050 4.996 0.054 RESID 10 (V): CA 60.912 60.912 59.674 1.238 RESID 10 (V): CB 33.387 33.387 34.053 -0.666 RESID 10 (V): H 8.911 8.911 8.528 0.383 RESID 11 (S): N 121.861 121.861 121.882 -0.021 RESID 11 (S): CB 64.373 64.373 63.000 1.373 RESID 11 (S): H 9.205 9.205 8.661 0.544 RESID 12 (P): HA 4.704 4.704 4.959 -0.255 RESID 12 (P): CA 60.899 60.899 62.988 -2.089 RESID 12 (P): CB 34.089 34.089 32.515 1.574 RESID 13 (T): N 116.138 116.138 117.917 -1.779 RESID 13 (T): HA 4.770 4.770 4.507 0.263 RESID 13 (T): CA 60.153 60.153 61.840 -1.687 RESID 13 (T): CB 69.426 69.426 70.177 -0.751 RESID 13 (T): H 8.679 8.679 8.641 0.038 RESID 14 (N): N 124.457 124.457 125.639 -1.182 RESID 14 (N): HA 4.695 4.695 5.398 -0.703 RESID 14 (N): CA 53.128 53.128 52.563 0.565 RESID 14 (N): CB 36.593 36.593 39.999 -3.406 RESID 14 (N): H 8.710 8.710 8.736 -0.026 RESID 15 (S): N 113.673 113.673 119.453 -5.780 RESID 15 (S): HA 4.648 4.648 4.513 0.135 RESID 15 (S): CA 55.644 55.644 57.946 -2.302 RESID 15 (S): CB 63.953 63.953 64.728 -0.775 RESID 15 (S): H 9.127 9.127 7.964 1.163 RESID 16 (T): N 113.579 113.579 114.388 -0.809 RESID 16 (T): HA 4.976 4.976 4.911 0.065 RESID 16 (T): CA 58.445 58.445 60.666 -2.221 RESID 16 (T): CB 70.534 70.534 70.323 0.211 RESID 16 (T): H 7.962 7.962 8.091 -0.129 RESID 17 (V): N 121.479 121.479 119.509 1.970 RESID 17 (V): HA 4.320 4.320 4.439 -0.119 RESID 17 (V): CA 59.937 59.937 59.338 0.599 RESID 17 (V): CB 35.404 35.404 35.010 0.395 RESID 17 (V): H 7.969 7.969 8.103 -0.134 RESID 18 (A): N 126.014 126.014 125.919 0.095 RESID 18 (A): HA 4.175 4.175 4.362 -0.187 RESID 18 (A): CA 50.963 50.963 51.444 -0.481 RESID 18 (A): CB 18.922 18.922 19.689 -0.767 RESID 18 (A): H 7.756 7.756 8.254 -0.498 RESID 19 (K): N 119.741 119.741 121.780 -2.039 RESID 19 (K): HA 3.487 3.487 3.969 -0.482 RESID 19 (K): CA 57.772 57.772 57.562 0.210 RESID 19 (K): CB 31.602 31.602 32.562 -0.960 RESID 19 (K): H 7.893 7.893 8.482 -0.589 RESID 20 (G): N 116.709 116.709 115.081 1.628 RESID 20 (G): CA 43.763 43.763 44.939 -1.176 RESID 20 (G): H 8.615 8.615 8.659 -0.044 RESID 21 (L): N 123.004 123.004 123.042 -0.038 RESID 21 (L): HA 4.588 4.588 4.681 -0.093 RESID 21 (L): CA 53.365 53.365 54.352 -0.987 RESID 21 (L): CB 40.962 40.962 46.294 -5.332 RESID 21 (L): H 8.013 8.013 8.014 -0.001 RESID 22 (Q): N 117.504 117.504 120.186 -2.682 RESID 22 (Q): HA 5.128 5.128 5.148 -0.020 RESID 22 (Q): CA 53.669 53.669 53.258 0.411 RESID 22 (Q): CB 30.914 30.914 31.524 -0.610 RESID 22 (Q): H 8.223 8.223 8.357 -0.134 RESID 23 (E): N 118.125 118.125 122.758 -4.633 RESID 23 (E): HA 4.563 4.563 4.584 -0.021 RESID 23 (E): CA 52.867 52.867 54.900 -2.033 RESID 23 (E): CB 32.874 32.874 32.598 0.276 RESID 23 (E): H 8.188 8.188 8.260 -0.072 RESID 24 (N): N 125.841 125.841 122.496 3.345 RESID 24 (N): HA 4.778 4.778 4.657 0.121 RESID 24 (N): CA 52.511 52.511 53.355 -0.844 RESID 24 (N): CB 39.746 39.746 39.020 0.726 RESID 24 (N): H 9.391 9.391 8.455 0.936 RESID 25 (F): N 122.823 122.823 121.374 1.449 RESID 25 (F): HA 4.651 4.651 4.448 0.203 RESID 25 (F): CA 57.123 57.123 57.175 -0.052 RESID 25 (F): CB 39.059 39.059 40.777 -1.718 RESID 25 (F): H 8.062 8.062 8.305 -0.243 RESID 26 (K): N 119.114 119.114 121.240 -2.126 RESID 26 (K): HA 5.244 5.244 4.706 0.538 RESID 26 (K): CA 52.976 52.976 55.400 -2.424 RESID 26 (K): CB 34.661 34.661 36.032 -1.371 RESID 26 (K): H 9.255 9.255 8.661 0.594 RESID 27 (A): N 125.586 125.586 128.348 -2.762 RESID 27 (A): HA 5.262 5.262 4.945 0.317 RESID 27 (A): CA 48.817 48.817 50.837 -2.020 RESID 27 (A): CB 21.160 21.160 22.037 -0.877 RESID 27 (A): H 9.120 9.120 8.971 0.149 RESID 28 (T): N 120.627 120.627 119.727 0.900 RESID 28 (T): HA 4.837 4.837 4.793 0.044 RESID 28 (T): CA 60.566 60.566 61.447 -0.881 RESID 28 (T): CB 69.478 69.478 70.808 -1.330 RESID 28 (T): H 9.062 9.062 8.253 0.809 RESID 29 (G): N 115.788 115.788 113.111 2.677 RESID 29 (G): CA 44.316 44.316 43.715 0.601 RESID 29 (G): H 9.663 9.663 9.425 0.238 RESID 30 (I): N 123.085 123.085 124.055 -0.970 RESID 30 (I): HA 4.778 4.778 4.859 -0.081 RESID 30 (I): CA 59.388 59.388 60.577 -1.189 RESID 30 (I): CB 36.883 36.883 40.558 -3.675 RESID 30 (I): H 7.914 7.914 8.763 -0.849 RESID 31 (F): N 125.209 125.209 127.801 -2.592 RESID 31 (F): HA 5.370 5.370 4.866 0.504 RESID 31 (F): CA 56.487 56.487 57.127 -0.640 RESID 31 (F): CB 41.153 41.153 43.270 -2.117 RESID 31 (F): H 8.316 8.316 8.278 0.038 RESID 32 (T): N 113.843 113.843 118.279 -4.436 RESID 32 (T): HA 4.404 4.404 4.117 0.287 RESID 32 (T): CA 64.157 64.157 65.750 -1.593 RESID 32 (T): CB 68.540 68.540 68.939 -0.399 RESID 32 (T): H 9.335 9.335 8.777 0.558 RESID 33 (D): N 118.800 118.800 117.034 1.766 RESID 33 (D): HA 4.621 4.621 4.722 -0.101 RESID 33 (D): CA 51.963 51.963 54.007 -2.044 RESID 33 (D): CB 38.494 38.494 40.253 -1.759 RESID 33 (D): H 7.689 7.689 8.557 -0.868 RESID 34 (N): N 112.995 112.995 117.553 -4.558 RESID 34 (N): HA 4.348 4.348 4.816 -0.468 RESID 34 (N): CA 54.346 54.346 52.968 1.377 RESID 34 (N): CB 36.490 36.490 40.581 -4.090 RESID 34 (N): H 8.370 8.370 7.620 0.750 RESID 35 (S): N 115.545 115.545 114.866 0.679 RESID 35 (S): HA 4.413 4.413 3.921 0.492 RESID 35 (S): CA 57.882 57.882 61.558 -3.676 RESID 35 (S): CB 63.770 63.770 62.671 1.099 RESID 35 (S): H 7.990 7.990 8.518 -0.528 RESID 36 (N): N 116.053 116.053 120.139 -4.086 RESID 36 (N): HA 2.890 2.890 5.420 -2.530 RESID 36 (N): CA 50.674 50.674 53.129 -2.455 RESID 36 (N): CB 41.799 41.799 42.193 -0.394 RESID 36 (N): H 8.518 8.518 8.046 0.472 RESID 37 (S): N 113.191 113.191 115.957 -2.766 RESID 37 (S): HA 4.715 4.715 4.758 -0.043 RESID 37 (S): CA 56.801 56.801 57.508 -0.707 RESID 37 (S): CB 64.872 64.872 66.406 -1.534 RESID 37 (S): H 8.667 8.667 9.136 -0.469 RESID 38 (D): N 123.962 123.962 121.688 2.274 RESID 38 (D): HA 4.987 4.987 4.792 0.195 RESID 38 (D): CA 54.201 54.201 53.675 0.526 RESID 38 (D): CB 39.929 39.929 41.523 -1.594 RESID 38 (D): H 8.848 8.848 8.573 0.275 RESID 39 (I): N 121.216 121.216 124.618 -3.402 RESID 39 (I): HA 4.871 4.871 3.812 1.059 RESID 39 (I): CA 59.707 59.707 62.335 -2.628 RESID 39 (I): CB 37.086 37.086 37.514 -0.429 RESID 39 (I): H 8.815 8.815 8.437 0.378 RESID 40 (T): N 122.867 122.867 115.182 7.685 RESID 40 (T): HA 4.288 4.288 4.071 0.217 RESID 40 (T): CB 68.527 68.527 68.763 -0.236 RESID 40 (T): H 8.679 8.679 8.232 0.447 RESID 41 (D): N 114.081 114.081 119.050 -4.969 RESID 41 (D): HA 3.698 3.698 4.860 -1.162 RESID 41 (D): CA 53.478 53.478 54.038 -0.560 RESID 41 (D): CB 38.718 38.718 40.530 -1.812 RESID 41 (D): H 8.539 8.539 8.418 0.121 RESID 42 (Q): N 117.087 117.087 116.119 0.968 RESID 42 (Q): HA 4.151 4.151 3.978 0.173 RESID 42 (Q): CA 55.536 55.536 56.061 -0.525 RESID 42 (Q): CB 30.216 30.216 27.312 2.904 RESID 42 (Q): H 7.718 7.718 7.376 0.342 RESID 43 (V): N 109.916 109.916 123.628 -13.712 RESID 43 (V): HA 4.089 4.089 4.414 -0.325 RESID 43 (V): CA 58.840 58.840 60.081 -1.241 RESID 43 (V): CB 31.273 31.273 32.532 -1.259 RESID 43 (V): H 6.902 6.902 8.173 -1.271 RESID 44 (T): N 116.272 116.272 125.231 -8.959 RESID 44 (T): HA 4.315 4.315 4.542 -0.227 RESID 44 (T): CA 61.651 61.651 61.357 0.294 RESID 44 (T): CB 68.890 68.890 69.635 -0.745 RESID 44 (T): H 8.787 8.787 7.684 1.103 RESID 45 (W): N 132.098 132.098 128.883 3.215 RESID 45 (W): HA 5.245 5.245 4.981 0.265 RESID 45 (W): CA 55.387 55.387 56.188 -0.801 RESID 45 (W): CB 30.077 30.077 30.882 -0.805 RESID 45 (W): H 10.351 10.351 8.233 2.118 RESID 46 (D): N 121.897 121.897 121.715 0.182 RESID 46 (D): HA 4.857 4.857 5.047 -0.190 RESID 46 (D): CA 52.797 52.797 53.806 -1.009 RESID 46 (D): CB 45.075 45.075 45.296 -0.221 RESID 46 (D): H 9.471 9.471 8.899 0.572 RESID 47 (S): N 113.805 113.805 117.017 -3.212 RESID 47 (S): HA 5.043 5.043 5.259 -0.216 RESID 47 (S): CA 53.059 53.059 55.926 -2.867 RESID 47 (S): CB 64.880 64.880 64.551 0.329 RESID 47 (S): H 8.502 8.502 8.563 -0.061 RESID 48 (S): N 119.614 119.614 120.664 -1.050 RESID 48 (S): HA 4.264 4.264 4.316 -0.052 RESID 48 (S): CA 59.404 59.404 60.143 -0.739 RESID 48 (S): CB 62.026 62.026 63.616 -1.590 RESID 48 (S): H 8.517 8.517 8.855 -0.338 RESID 49 (N): N 118.260 118.260 116.937 1.323 RESID 49 (N): HA 4.898 4.898 4.547 0.351 RESID 49 (N): CA 52.841 52.841 53.782 -0.942 RESID 49 (N): CB 37.720 37.720 38.604 -0.884 RESID 49 (N): H 7.816 7.816 7.808 0.008 RESID 50 (T): N 119.288 119.288 118.686 0.602 RESID 50 (T): HA 4.541 4.541 4.448 0.093 RESID 50 (T): CA 62.137 62.137 63.115 -0.978 RESID 50 (T): CB 67.100 67.100 69.296 -2.196 RESID 50 (T): H 9.049 9.049 8.153 0.896 RESID 51 (D): N 118.825 118.825 118.999 -0.174 RESID 51 (D): HA 4.586 4.586 4.797 -0.211 RESID 51 (D): CA 54.690 54.690 54.524 0.166 RESID 51 (D): CB 39.658 39.658 43.115 -3.457 RESID 51 (D): H 8.251 8.251 7.974 0.277 RESID 52 (I): N 118.411 118.411 120.749 -2.338 RESID 52 (I): HA 3.925 3.925 4.315 -0.390 RESID 52 (I): CA 61.681 61.681 60.948 0.733 RESID 52 (I): CB 38.896 38.896 39.073 -0.177 RESID 52 (I): H 7.169 7.169 7.776 -0.607 RESID 53 (L): N 120.126 120.126 123.240 -3.114 RESID 53 (L): HA 5.021 5.021 5.178 -0.157 RESID 53 (L): CA 53.281 53.281 54.085 -0.804 RESID 53 (L): CB 46.405 46.405 44.833 1.572 RESID 53 (L): H 7.876 7.876 8.246 -0.370 RESID 54 (S): N 122.252 122.252 116.563 5.689 RESID 54 (S): HA 4.959 4.959 4.796 0.163 RESID 54 (S): CA 54.724 54.724 57.196 -2.472 RESID 54 (S): CB 64.417 64.417 65.815 -1.398 RESID 54 (S): H 8.650 8.650 8.561 0.089 RESID 55 (I): N 123.973 123.973 124.595 -0.622 RESID 55 (I): HA 4.901 4.901 4.337 0.564 RESID 55 (I): CA 58.868 58.868 59.510 -0.642 RESID 55 (I): CB 41.418 41.418 38.799 2.619 RESID 55 (I): H 9.081 9.081 8.375 0.706 RESID 56 (S): N 119.540 119.540 121.911 -2.371 RESID 56 (S): HA 4.387 4.387 4.667 -0.280 RESID 56 (S): CA 56.626 56.626 57.030 -0.404 RESID 56 (S): CB 63.106 63.106 65.325 -2.219 RESID 56 (S): H 7.905 7.905 8.671 -0.766 RESID 57 (N): N 124.207 124.207 119.583 4.624 RESID 57 (N): HA 5.019 5.019 4.933 0.086 RESID 57 (N): CA 52.469 52.469 53.013 -0.544 RESID 57 (N): CB 40.090 40.090 39.072 1.018 RESID 57 (N): H 8.945 8.945 8.519 0.426 RESID 58 (A): N 124.301 124.301 123.979 0.322 RESID 58 (A): HA 4.133 4.133 4.522 -0.389 RESID 58 (A): CA 51.287 51.287 50.911 0.376 RESID 58 (A): CB 18.354 18.354 20.112 -1.758 RESID 58 (A): H 8.150 8.150 8.168 -0.018 RESID 59 (S): N 113.299 113.299 112.163 1.136 RESID 59 (S): HA 4.698 4.698 4.310 0.388 RESID 59 (S): CA 60.003 60.003 60.221 -0.218 RESID 59 (S): CB 62.574 62.574 63.577 -1.003 RESID 59 (S): H 8.377 8.377 8.445 -0.068 RESID 60 (D): N 116.275 116.275 117.928 -1.653 RESID 60 (D): HA 4.661 4.661 4.826 -0.165 RESID 60 (D): CA 52.769 52.769 54.042 -1.273 RESID 60 (D): CB 39.712 39.712 41.993 -2.281 RESID 60 (D): H 8.311 8.311 8.047 0.264 RESID 61 (S): N 112.650 112.650 114.989 -2.339 RESID 61 (S): HA 4.630 4.630 4.650 -0.020 RESID 61 (S): CA 56.180 56.180 57.606 -1.426 RESID 61 (S): CB 61.843 61.843 63.429 -1.586 RESID 61 (S): H 7.588 7.588 7.852 -0.264 RESID 62 (H): N 119.790 119.790 119.975 -0.185 RESID 62 (H): HA 4.047 4.047 4.313 -0.266 RESID 62 (H): CA 56.919 56.919 56.209 0.710 RESID 62 (H): CB 27.524 27.524 30.178 -2.654 RESID 62 (H): H 8.029 8.029 8.530 -0.501 RESID 63 (G): N 113.301 113.301 109.604 3.697 RESID 63 (G): CA 43.653 43.653 44.166 -0.513 RESID 63 (G): H 8.733 8.733 8.399 0.334 RESID 64 (L): N 120.664 120.664 114.177 6.487 RESID 64 (L): HA 4.386 4.386 4.611 -0.225 RESID 64 (L): CA 54.893 54.893 54.596 0.297 RESID 64 (L): CB 41.463 41.463 44.542 -3.079 RESID 64 (L): H 7.679 7.679 7.354 0.325 RESID 65 (A): N 108.346 108.346 125.738 -17.392 RESID 65 (A): HA 5.402 5.402 4.519 0.883 RESID 65 (A): CA 49.267 49.267 51.817 -2.550 RESID 65 (A): CB 21.555 21.555 18.712 2.843 RESID 65 (A): H 9.874 9.874 8.508 1.366 RESID 66 (S): N 115.951 115.951 121.690 -5.739 RESID 66 (S): HA 4.909 4.909 5.347 -0.438 RESID 66 (S): CA 56.645 56.645 57.032 -0.387 RESID 66 (S): CB 63.823 63.823 64.593 -0.770 RESID 66 (S): H 8.938 8.938 8.617 0.321 RESID 67 (T): N 113.596 113.596 116.885 -3.289 RESID 67 (T): HA 4.649 4.649 4.866 -0.217 RESID 67 (T): CA 59.216 59.216 60.542 -1.327 RESID 67 (T): CB 69.006 69.006 72.045 -3.039 RESID 67 (T): H 8.258 8.258 9.029 -0.771 RESID 68 (L): N 124.151 124.151 117.231 6.920 RESID 68 (L): HA 4.356 4.356 4.867 -0.511 RESID 68 (L): CA 55.112 55.112 55.059 0.053 RESID 68 (L): CB 42.915 42.915 41.562 1.353 RESID 68 (L): H 8.616 8.616 7.841 0.775 RESID 69 (N): N 115.821 115.821 116.328 -0.507 RESID 69 (N): HA 4.644 4.644 4.863 -0.219 RESID 69 (N): CA 51.456 51.456 51.686 -0.230 RESID 69 (N): CB 42.306 42.306 41.251 1.055 RESID 69 (N): H 7.965 7.965 7.747 0.218 RESID 70 (Q): N 114.564 114.564 118.479 -3.915 RESID 70 (Q): HA 3.925 3.925 4.746 -0.821 RESID 70 (Q): CA 55.237 55.237 55.288 -0.051 RESID 70 (Q): CB 29.006 29.006 28.805 0.201 RESID 70 (Q): H 8.287 8.287 8.690 -0.403 RESID 71 (G): N 108.006 108.006 108.275 -0.269 RESID 71 (G): CA 43.686 43.686 44.972 -1.286 RESID 71 (G): H 8.520 8.520 7.918 0.602 RESID 72 (N): N 117.785 117.785 118.257 -0.472 RESID 72 (N): HA 5.473 5.473 5.178 0.295 RESID 72 (N): CA 51.691 51.691 52.197 -0.506 RESID 72 (N): CB 39.896 39.896 40.229 -0.333 RESID 72 (N): H 8.420 8.420 8.398 0.022 RESID 73 (V): N 115.848 115.848 116.120 -0.272 RESID 73 (V): HA 4.531 4.531 4.671 -0.140 RESID 73 (V): CA 58.975 58.975 59.418 -0.443 RESID 73 (V): CB 35.179 35.179 35.316 -0.137 RESID 73 (V): H 8.990 8.990 9.177 -0.187 RESID 74 (K): N 123.195 123.195 122.672 0.523 RESID 74 (K): HA 5.156 5.156 4.847 0.309 RESID 74 (K): CA 53.881 53.881 54.612 -0.731 RESID 74 (K): CB 33.597 33.597 35.067 -1.470 RESID 74 (K): H 8.715 8.715 8.663 0.052 RESID 75 (V): N 129.522 129.522 127.125 2.397 RESID 75 (V): HA 4.542 4.542 5.263 -0.721 RESID 75 (V): CA 60.816 60.816 60.938 -0.122 RESID 75 (V): CB 32.483 32.483 33.084 -0.601 RESID 75 (V): H 8.975 8.975 8.680 0.295 RESID 76 (T): N 120.548 120.548 123.101 -2.553 RESID 76 (T): HA 5.066 5.066 4.822 0.244 RESID 76 (T): CA 59.783 59.783 60.694 -0.911 RESID 76 (T): CB 70.733 70.733 71.870 -1.137 RESID 76 (T): H 8.650 8.650 8.934 -0.284 RESID 77 (A): N 126.454 126.454 125.005 1.449 RESID 77 (A): HA 4.380 4.380 5.141 -0.761 RESID 77 (A): CA 48.430 48.430 50.602 -2.172 RESID 77 (A): CB 20.544 20.544 22.074 -1.530 RESID 77 (A): H 8.674 8.674 8.337 0.337 RESID 78 (S): N 113.568 113.568 115.347 -1.779 RESID 78 (S): HA 5.376 5.376 4.719 0.657 RESID 78 (S): CA 56.077 56.077 57.339 -1.262 RESID 78 (S): CB 65.730 65.730 65.638 0.092 RESID 78 (S): H 8.117 8.117 7.919 0.198 RESID 79 (I): N 121.071 121.071 125.099 -4.028 RESID 79 (I): HA 4.141 4.141 4.317 -0.176 RESID 79 (I): CA 61.124 61.124 59.785 1.339 RESID 79 (I): CB 38.809 38.809 40.977 -2.168 RESID 79 (I): H 8.446 8.446 7.575 0.871 RESID 80 (G): N 117.157 117.157 116.385 0.772 RESID 80 (G): CA 46.006 46.006 46.678 -0.672 RESID 80 (G): H 8.899 8.899 8.451 0.448 RESID 81 (G): N 110.716 110.716 110.965 -0.249 RESID 81 (G): CA 44.378 44.378 44.920 -0.542 RESID 81 (G): H 8.742 8.742 8.238 0.504 RESID 82 (I): N 124.112 124.112 121.745 2.367 RESID 82 (I): HA 4.200 4.200 4.250 -0.050 RESID 82 (I): CA 59.033 59.033 61.068 -2.035 RESID 82 (I): CB 36.777 36.777 38.505 -1.728 RESID 82 (I): H 8.188 8.188 7.841 0.347 RESID 83 (Q): N 122.453 122.453 121.293 1.160 RESID 83 (Q): HA 5.395 5.395 4.964 0.431 RESID 83 (Q): CA 53.020 53.020 53.928 -0.908 RESID 83 (Q): CB 32.515 32.515 32.883 -0.367 RESID 83 (Q): H 8.423 8.423 8.189 0.234 RESID 84 (G): N 111.437 111.437 108.016 3.421 RESID 84 (G): CA 43.698 43.698 44.345 -0.647 RESID 84 (G): H 8.931 8.931 8.139 0.792 RESID 85 (S): N 113.877 113.877 115.474 -1.597 RESID 85 (S): HA 5.841 5.841 4.933 0.908 RESID 85 (S): CA 56.264 56.264 56.952 -0.688 RESID 85 (S): CB 66.946 66.946 65.947 0.999 RESID 85 (S): H 8.710 8.710 8.394 0.316 RESID 86 (T): N 115.389 115.389 117.238 -1.849 RESID 86 (T): HA 4.772 4.772 4.721 0.051 RESID 86 (T): CA 60.313 60.313 61.992 -1.679 RESID 86 (T): CB 69.953 69.953 72.731 -2.778 RESID 86 (T): H 8.854 8.854 8.737 0.117 RESID 87 (D): N 124.623 124.623 125.349 -0.726 RESID 87 (D): HA 5.436 5.436 4.983 0.453 RESID 87 (D): CA 53.796 53.796 53.394 0.402 RESID 87 (D): CB 42.010 42.010 42.717 -0.707 RESID 87 (D): H 7.953 7.953 8.748 -0.795 RESID 88 (F): N 123.577 123.577 125.359 -1.782 RESID 88 (F): HA 4.931 4.931 5.204 -0.273 RESID 88 (F): CA 56.968 56.968 56.852 0.115 RESID 88 (F): CB 42.884 42.884 43.859 -0.975 RESID 88 (F): H 9.094 9.094 8.531 0.563 RESID 89 (K): N 126.965 126.965 126.444 0.521 RESID 89 (K): HA 5.038 5.038 4.951 0.087 RESID 89 (K): CA 53.889 53.889 55.372 -1.483 RESID 89 (K): CB 34.669 34.669 34.968 -0.299 RESID 89 (K): H 7.269 7.269 8.077 -0.808 RESID 90 (V): N 126.148 126.148 129.520 -3.372 RESID 90 (V): HA 5.011 5.011 5.102 -0.091 RESID 90 (V): CA 59.547 59.547 60.745 -1.198 RESID 90 (V): CB 30.948 30.948 33.102 -2.154 RESID 90 (V): H 9.086 9.086 8.438 0.648 RESID 91 (T): N 120.506 120.506 118.936 1.570 RESID 91 (T): HA 4.568 4.568 4.746 -0.178 RESID 91 (T): CA 59.348 59.348 59.287 0.061 RESID 91 (T): CB 68.970 68.970 71.504 -2.534 RESID 91 (T): H 8.757 8.757 7.974 0.783 N HA C CA CB H RESID 3 (A): 0.402 -0.531 ----- -0.420 -1.023 0.374 RESID 4 (A): -2.964 0.024 ----- -0.582 -0.649 -0.289 RESID 5 (L): 2.932 1.116 ----- -0.466 -0.554 0.458 RESID 6 (V): 7.641 -0.124 ----- 0.264 -0.681 1.310 RESID 7 (S): -1.006 -0.330 ----- -1.180 -2.292 -0.279 RESID 8 (I): 2.825 -0.312 ----- -0.751 -0.863 0.172 RESID 9 (S): 1.426 -0.023 ----- -1.783 0.547 0.296 RESID 10 (V): 5.725 0.054 ----- 1.238 -0.666 0.383 RESID 11 (S): -0.021 ----- ----- ----- 1.373 0.544 RESID 12 (P): ----- -0.255 ----- -2.089 1.574 ----- RESID 13 (T): -1.779 0.263 ----- -1.687 -0.751 0.038 RESID 14 (N): -1.182 -0.703 ----- 0.565 -3.406 -0.026 RESID 15 (S): -5.780 0.135 ----- -2.302 -0.775 1.163 RESID 16 (T): -0.809 0.065 ----- -2.221 0.211 -0.129 RESID 17 (V): 1.970 -0.119 ----- 0.599 0.395 -0.134 RESID 18 (A): 0.095 -0.187 ----- -0.481 -0.767 -0.498 RESID 19 (K): -2.039 -0.482 ----- 0.210 -0.960 -0.589 RESID 20 (G): 1.628 ----- ----- -1.176 ----- -0.044 RESID 21 (L): -0.038 -0.093 ----- -0.987 -5.332 -0.001 RESID 22 (Q): -2.682 -0.020 ----- 0.411 -0.610 -0.134 RESID 23 (E): -4.633 -0.021 ----- -2.033 0.276 -0.072 RESID 24 (N): 3.345 0.121 ----- -0.844 0.726 0.936 RESID 25 (F): 1.449 0.203 ----- -0.052 -1.718 -0.243 RESID 26 (K): -2.126 0.538 ----- -2.424 -1.371 0.594 RESID 27 (A): -2.762 0.317 ----- -2.020 -0.877 0.149 RESID 28 (T): 0.900 0.044 ----- -0.881 -1.330 0.809 RESID 29 (G): 2.677 ----- ----- 0.601 ----- 0.238 RESID 30 (I): -0.970 -0.081 ----- -1.189 -3.675 -0.849 RESID 31 (F): -2.592 0.504 ----- -0.640 -2.117 0.038 RESID 32 (T): -4.436 0.287 ----- -1.593 -0.399 0.558 RESID 33 (D): 1.766 -0.101 ----- -2.044 -1.759 -0.868 RESID 34 (N): -4.558 -0.468 ----- 1.377 -4.090 0.750 RESID 35 (S): 0.679 0.492 ----- -3.676 1.099 -0.528 RESID 36 (N): -4.086 -2.530 ----- -2.455 -0.394 0.472 RESID 37 (S): -2.766 -0.043 ----- -0.707 -1.534 -0.469 RESID 38 (D): 2.274 0.195 ----- 0.526 -1.594 0.275 RESID 39 (I): -3.402 1.059 ----- -2.628 -0.429 0.378 RESID 40 (T): 7.685 0.217 ----- ----- -0.236 0.447 RESID 41 (D): -4.969 -1.162 ----- -0.560 -1.812 0.121 RESID 42 (Q): 0.968 0.173 ----- -0.525 2.904 0.342 RESID 43 (V): -13.712 -0.325 ----- -1.241 -1.259 -1.271 RESID 44 (T): -8.959 -0.227 ----- 0.294 -0.745 1.103 RESID 45 (W): 3.215 0.265 ----- -0.801 -0.805 2.118 RESID 46 (D): 0.182 -0.190 ----- -1.009 -0.221 0.572 RESID 47 (S): -3.212 -0.216 ----- -2.867 0.329 -0.061 RESID 48 (S): -1.050 -0.052 ----- -0.739 -1.590 -0.338 RESID 49 (N): 1.323 0.351 ----- -0.942 -0.884 0.008 RESID 50 (T): 0.602 0.093 ----- -0.978 -2.196 0.896 RESID 51 (D): -0.174 -0.211 ----- 0.166 -3.457 0.277 RESID 52 (I): -2.338 -0.390 ----- 0.733 -0.177 -0.607 RESID 53 (L): -3.114 -0.157 ----- -0.804 1.572 -0.370 RESID 54 (S): 5.689 0.163 ----- -2.472 -1.398 0.089 RESID 55 (I): -0.622 0.564 ----- -0.642 2.619 0.706 RESID 56 (S): -2.371 -0.280 ----- -0.404 -2.219 -0.766 RESID 57 (N): 4.624 0.086 ----- -0.544 1.018 0.426 RESID 58 (A): 0.322 -0.389 ----- 0.376 -1.758 -0.018 RESID 59 (S): 1.136 0.388 ----- -0.218 -1.003 -0.068 RESID 60 (D): -1.653 -0.165 ----- -1.273 -2.281 0.264 RESID 61 (S): -2.339 -0.020 ----- -1.426 -1.586 -0.264 RESID 62 (H): -0.185 -0.266 ----- 0.710 -2.654 -0.501 RESID 63 (G): 3.697 ----- ----- -0.513 ----- 0.334 RESID 64 (L): 6.487 -0.225 ----- 0.297 -3.079 0.325 RESID 65 (A): -17.392 0.883 ----- -2.550 2.843 1.366 RESID 66 (S): -5.739 -0.438 ----- -0.387 -0.770 0.321 RESID 67 (T): -3.289 -0.217 ----- -1.327 -3.039 -0.771 RESID 68 (L): 6.920 -0.511 ----- 0.053 1.353 0.775 RESID 69 (N): -0.507 -0.219 ----- -0.230 1.055 0.218 RESID 70 (Q): -3.915 -0.821 ----- -0.051 0.201 -0.403 RESID 71 (G): -0.269 ----- ----- -1.286 ----- 0.602 RESID 72 (N): -0.472 0.295 ----- -0.506 -0.333 0.022 RESID 73 (V): -0.272 -0.140 ----- -0.443 -0.137 -0.187 RESID 74 (K): 0.523 0.309 ----- -0.731 -1.470 0.052 RESID 75 (V): 2.397 -0.721 ----- -0.122 -0.601 0.295 RESID 76 (T): -2.553 0.244 ----- -0.911 -1.137 -0.284 RESID 77 (A): 1.449 -0.761 ----- -2.172 -1.530 0.337 RESID 78 (S): -1.779 0.657 ----- -1.262 0.092 0.198 RESID 79 (I): -4.028 -0.176 ----- 1.339 -2.168 0.871 RESID 80 (G): 0.772 ----- ----- -0.672 ----- 0.448 RESID 81 (G): -0.249 ----- ----- -0.542 ----- 0.504 RESID 82 (I): 2.367 -0.050 ----- -2.035 -1.728 0.347 RESID 83 (Q): 1.160 0.431 ----- -0.908 -0.367 0.234 RESID 84 (G): 3.421 ----- ----- -0.647 ----- 0.792 RESID 85 (S): -1.597 0.908 ----- -0.688 0.999 0.316 RESID 86 (T): -1.849 0.051 ----- -1.679 -2.778 0.117 RESID 87 (D): -0.726 0.453 ----- 0.402 -0.707 -0.795 RESID 88 (F): -1.782 -0.273 ----- 0.115 -0.975 0.563 RESID 89 (K): 0.521 0.087 ----- -1.483 -0.299 -0.808 RESID 90 (V): -3.372 -0.091 ----- -1.198 -2.154 0.648 RESID 91 (T): 1.570 -0.178 ----- 0.061 -2.534 0.783 DATA CS_STAT_INFO N RMS: 3.885 ppm Count: 88 Average Difference: 0.572 +/- 3.865 ppm DATA CS_STAT_INFO HA RMS: 0.518 ppm Count: 94 Average Difference: 0.073 +/- 0.515 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.285 ppm Count: 88 Average Difference: 0.800 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 1.726 ppm Count: 83 Average Difference: 0.877 +/- 1.496 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 88 Average Difference: -0.172 +/- 0.565 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.623 -0.346 RESID 2 (P): CA 61.221 61.221 63.293 -2.072 RESID 2 (P): CB 31.416 31.416 32.593 -1.177 RESID 3 (A): N 123.804 123.804 122.144 1.660 RESID 3 (A): HA 4.206 4.206 4.562 -0.356 RESID 3 (A): CA 51.395 51.395 51.716 -0.321 RESID 3 (A): CB 18.840 18.840 20.898 -2.058 RESID 3 (A): H 8.647 8.647 8.088 0.559 RESID 4 (A): N 124.059 124.059 121.551 2.508 RESID 4 (A): HA 4.709 4.709 4.691 0.018 RESID 4 (A): CA 50.022 50.022 51.181 -1.159 RESID 4 (A): CB 19.897 19.897 20.907 -1.010 RESID 4 (A): H 8.239 8.239 8.296 -0.057 RESID 5 (L): N 124.019 124.019 123.610 0.409 RESID 5 (L): HA 3.372 3.372 3.516 -0.144 RESID 5 (L): CA 55.008 55.008 55.271 -0.263 RESID 5 (L): CB 41.242 41.242 41.135 0.108 RESID 5 (L): H 8.560 8.560 8.508 0.052 RESID 6 (V): N 123.356 123.356 124.445 -1.089 RESID 6 (V): HA 4.097 4.097 4.083 0.014 RESID 6 (V): CA 62.340 62.340 63.657 -1.317 RESID 6 (V): CB 32.948 32.948 32.910 0.038 RESID 6 (V): H 9.119 9.119 8.088 1.031 RESID 7 (S): N 112.134 112.134 110.990 1.144 RESID 7 (S): HA 4.445 4.445 4.713 -0.268 RESID 7 (S): CA 56.349 56.349 57.127 -0.778 RESID 7 (S): CB 64.361 64.361 65.790 -1.429 RESID 7 (S): H 7.680 7.680 7.540 0.140 RESID 8 (I): N 118.674 118.674 116.150 2.524 RESID 8 (I): HA 4.673 4.673 4.954 -0.281 RESID 8 (I): CA 59.146 59.146 60.071 -0.925 RESID 8 (I): CB 41.674 41.674 42.502 -0.828 RESID 8 (I): H 8.354 8.354 8.168 0.186 RESID 9 (S): N 121.318 121.318 120.966 0.352 RESID 9 (S): HA 4.863 4.863 4.965 -0.102 RESID 9 (S): CA 55.381 55.381 57.871 -2.490 RESID 9 (S): CB 64.243 64.243 64.002 0.241 RESID 9 (S): H 9.028 9.028 8.841 0.187 RESID 10 (V): N 127.509 127.509 121.131 6.378 RESID 10 (V): HA 5.050 5.050 4.881 0.169 RESID 10 (V): CA 60.912 60.912 60.219 0.693 RESID 10 (V): CB 33.387 33.387 33.486 -0.099 RESID 10 (V): H 8.911 8.911 8.505 0.406 RESID 11 (S): N 121.861 121.861 122.514 -0.653 RESID 11 (S): CB 64.373 64.373 63.803 0.570 RESID 11 (S): H 9.205 9.205 8.502 0.703 RESID 12 (P): HA 4.704 4.704 4.488 0.216 RESID 12 (P): CA 60.899 60.899 62.488 -1.589 RESID 12 (P): CB 34.089 34.089 32.196 1.893 RESID 13 (T): N 116.138 116.138 116.173 -0.035 RESID 13 (T): HA 4.770 4.770 4.448 0.322 RESID 13 (T): CA 60.153 60.153 61.178 -1.025 RESID 13 (T): CB 69.426 69.426 70.041 -0.615 RESID 13 (T): H 8.679 8.679 8.370 0.309 RESID 14 (N): N 124.457 124.457 125.802 -1.345 RESID 14 (N): HA 4.695 4.695 5.077 -0.382 RESID 14 (N): CA 53.128 53.128 52.802 0.326 RESID 14 (N): CB 36.593 36.593 39.798 -3.205 RESID 14 (N): H 8.710 8.710 8.709 0.001 RESID 15 (S): N 113.673 113.673 119.279 -5.606 RESID 15 (S): HA 4.648 4.648 4.543 0.105 RESID 15 (S): CA 55.644 55.644 57.961 -2.317 RESID 15 (S): CB 63.953 63.953 64.136 -0.183 RESID 15 (S): H 9.127 9.127 8.309 0.818 RESID 16 (T): N 113.579 113.579 114.712 -1.133 RESID 16 (T): HA 4.976 4.976 4.663 0.313 RESID 16 (T): CA 58.445 58.445 60.149 -1.704 RESID 16 (T): CB 70.534 70.534 69.940 0.594 RESID 16 (T): H 7.962 7.962 8.093 -0.131 RESID 17 (V): N 121.479 121.479 124.616 -3.137 RESID 17 (V): HA 4.320 4.320 4.390 -0.070 RESID 17 (V): CA 59.937 59.937 60.484 -0.547 RESID 17 (V): CB 35.404 35.404 35.607 -0.203 RESID 17 (V): H 7.969 7.969 8.821 -0.852 RESID 18 (A): N 126.014 126.014 127.260 -1.246 RESID 18 (A): HA 4.175 4.175 4.378 -0.203 RESID 18 (A): CA 50.963 50.963 51.924 -0.961 RESID 18 (A): CB 18.922 18.922 19.650 -0.728 RESID 18 (A): H 7.756 7.756 8.293 -0.537 RESID 19 (K): N 119.741 119.741 121.590 -1.849 RESID 19 (K): HA 3.487 3.487 3.967 -0.480 RESID 19 (K): CA 57.772 57.772 57.455 0.317 RESID 19 (K): CB 31.602 31.602 32.802 -1.200 RESID 19 (K): H 7.893 7.893 8.238 -0.345 RESID 20 (G): N 116.709 116.709 113.515 3.194 RESID 20 (G): CA 43.763 43.763 45.131 -1.368 RESID 20 (G): H 8.615 8.615 8.737 -0.122 RESID 21 (L): N 123.004 123.004 124.366 -1.362 RESID 21 (L): HA 4.588 4.588 4.593 -0.005 RESID 21 (L): CA 53.365 53.365 55.146 -1.781 RESID 21 (L): CB 40.962 40.962 46.029 -5.067 RESID 21 (L): H 8.013 8.013 7.722 0.291 RESID 22 (Q): N 117.504 117.504 117.722 -0.218 RESID 22 (Q): HA 5.128 5.128 5.281 -0.153 RESID 22 (Q): CA 53.669 53.669 54.753 -1.084 RESID 22 (Q): CB 30.914 30.914 32.523 -1.609 RESID 22 (Q): H 8.223 8.223 8.475 -0.252 RESID 23 (E): N 118.125 118.125 122.055 -3.930 RESID 23 (E): HA 4.563 4.563 4.743 -0.180 RESID 23 (E): CA 52.867 52.867 55.291 -2.424 RESID 23 (E): CB 32.874 32.874 33.092 -0.218 RESID 23 (E): H 8.188 8.188 8.775 -0.587 RESID 24 (N): N 125.841 125.841 125.191 0.650 RESID 24 (N): HA 4.778 4.778 5.221 -0.443 RESID 24 (N): CA 52.511 52.511 53.795 -1.284 RESID 24 (N): CB 39.746 39.746 39.572 0.174 RESID 24 (N): H 9.391 9.391 8.764 0.627 RESID 25 (F): N 122.823 122.823 119.854 2.969 RESID 25 (F): HA 4.651 4.651 4.909 -0.258 RESID 25 (F): CA 57.123 57.123 56.201 0.922 RESID 25 (F): CB 39.059 39.059 41.204 -2.145 RESID 25 (F): H 8.062 8.062 8.660 -0.598 RESID 26 (K): N 119.114 119.114 119.463 -0.349 RESID 26 (K): HA 5.244 5.244 4.356 0.888 RESID 26 (K): CA 52.976 52.976 55.360 -2.384 RESID 26 (K): CB 34.661 34.661 36.753 -2.092 RESID 26 (K): H 9.255 9.255 8.768 0.487 RESID 27 (A): N 125.586 125.586 125.840 -0.254 RESID 27 (A): HA 5.262 5.262 4.953 0.309 RESID 27 (A): CA 48.817 48.817 51.031 -2.214 RESID 27 (A): CB 21.160 21.160 21.791 -0.631 RESID 27 (A): H 9.120 9.120 8.344 0.776 RESID 28 (T): N 120.627 120.627 119.280 1.347 RESID 28 (T): HA 4.837 4.837 4.689 0.148 RESID 28 (T): CA 60.566 60.566 61.486 -0.920 RESID 28 (T): CB 69.478 69.478 70.814 -1.336 RESID 28 (T): H 9.062 9.062 8.440 0.622 RESID 29 (G): N 115.788 115.788 113.335 2.453 RESID 29 (G): CA 44.316 44.316 43.807 0.509 RESID 29 (G): H 9.663 9.663 9.274 0.389 RESID 30 (I): N 123.085 123.085 124.245 -1.160 RESID 30 (I): HA 4.778 4.778 4.697 0.081 RESID 30 (I): CA 59.388 59.388 60.130 -0.742 RESID 30 (I): CB 36.883 36.883 41.452 -4.569 RESID 30 (I): H 7.914 7.914 9.103 -1.189 RESID 31 (F): N 125.209 125.209 124.126 1.083 RESID 31 (F): HA 5.370 5.370 5.117 0.253 RESID 31 (F): CA 56.487 56.487 56.322 0.165 RESID 31 (F): CB 41.153 41.153 42.291 -1.138 RESID 31 (F): H 8.316 8.316 8.830 -0.514 RESID 32 (T): N 113.843 113.843 118.135 -4.292 RESID 32 (T): HA 4.404 4.404 4.139 0.265 RESID 32 (T): CA 64.157 64.157 66.036 -1.879 RESID 32 (T): CB 68.540 68.540 68.880 -0.340 RESID 32 (T): H 9.335 9.335 8.978 0.357 RESID 33 (D): N 118.800 118.800 120.477 -1.677 RESID 33 (D): HA 4.621 4.621 4.647 -0.026 RESID 33 (D): CA 51.963 51.963 53.255 -1.292 RESID 33 (D): CB 38.494 38.494 40.218 -1.724 RESID 33 (D): H 7.689 7.689 8.369 -0.680 RESID 34 (N): N 112.995 112.995 113.945 -0.950 RESID 34 (N): HA 4.348 4.348 4.373 -0.025 RESID 34 (N): CA 54.346 54.346 54.255 0.091 RESID 34 (N): CB 36.490 36.490 37.284 -0.794 RESID 34 (N): H 8.370 8.370 7.918 0.452 RESID 35 (S): N 115.545 115.545 114.491 1.054 RESID 35 (S): HA 4.413 4.413 4.610 -0.197 RESID 35 (S): CA 57.882 57.882 57.377 0.505 RESID 35 (S): CB 63.770 63.770 64.181 -0.411 RESID 35 (S): H 7.990 7.990 8.009 -0.019 RESID 36 (N): N 116.053 116.053 124.281 -8.228 RESID 36 (N): HA 2.890 2.890 5.092 -2.202 RESID 36 (N): CA 50.674 50.674 53.265 -2.591 RESID 36 (N): CB 41.799 41.799 40.021 1.778 RESID 36 (N): H 8.518 8.518 8.611 -0.093 RESID 37 (S): N 113.191 113.191 115.943 -2.752 RESID 37 (S): HA 4.715 4.715 4.767 -0.052 RESID 37 (S): CA 56.801 56.801 57.272 -0.471 RESID 37 (S): CB 64.872 64.872 65.926 -1.054 RESID 37 (S): H 8.667 8.667 8.764 -0.097 RESID 38 (D): N 123.962 123.962 120.865 3.097 RESID 38 (D): HA 4.987 4.987 4.919 0.068 RESID 38 (D): CA 54.201 54.201 53.288 0.913 RESID 38 (D): CB 39.929 39.929 40.844 -0.915 RESID 38 (D): H 8.848 8.848 8.494 0.354 RESID 39 (I): N 121.216 121.216 115.979 5.237 RESID 39 (I): HA 4.871 4.871 3.843 1.028 RESID 39 (I): CA 59.707 59.707 61.748 -2.042 RESID 39 (I): CB 37.086 37.086 35.156 1.930 RESID 39 (I): H 8.815 8.815 8.303 0.512 RESID 40 (T): N 122.867 122.867 116.289 6.578 RESID 40 (T): HA 4.288 4.288 4.142 0.146 RESID 40 (T): CB 68.527 68.527 69.004 -0.477 RESID 40 (T): H 8.679 8.679 8.370 0.309 RESID 41 (D): N 114.081 114.081 119.315 -5.234 RESID 41 (D): HA 3.698 3.698 4.876 -1.178 RESID 41 (D): CA 53.478 53.478 53.763 -0.285 RESID 41 (D): CB 38.718 38.718 40.720 -2.002 RESID 41 (D): H 8.539 8.539 8.456 0.083 RESID 42 (Q): N 117.087 117.087 116.949 0.138 RESID 42 (Q): HA 4.151 4.151 4.045 0.106 RESID 42 (Q): CA 55.536 55.536 55.894 -0.358 RESID 42 (Q): CB 30.216 30.216 26.811 3.405 RESID 42 (Q): H 7.718 7.718 7.485 0.233 RESID 43 (V): N 109.916 109.916 120.781 -10.865 RESID 43 (V): HA 4.089 4.089 4.142 -0.053 RESID 43 (V): CA 58.840 58.840 63.502 -4.662 RESID 43 (V): CB 31.273 31.273 31.597 -0.324 RESID 43 (V): H 6.902 6.902 8.265 -1.363 RESID 44 (T): N 116.272 116.272 123.963 -7.691 RESID 44 (T): HA 4.315 4.315 4.357 -0.042 RESID 44 (T): CA 61.651 61.651 62.780 -1.129 RESID 44 (T): CB 68.890 68.890 68.432 0.458 RESID 44 (T): H 8.787 8.787 8.874 -0.087 RESID 45 (W): N 132.098 132.098 126.417 5.681 RESID 45 (W): HA 5.245 5.245 5.143 0.102 RESID 45 (W): CA 55.387 55.387 54.776 0.611 RESID 45 (W): CB 30.077 30.077 30.260 -0.183 RESID 45 (W): H 10.351 10.351 8.051 2.300 RESID 46 (D): N 121.897 121.897 124.797 -2.900 RESID 46 (D): HA 4.857 4.857 5.010 -0.153 RESID 46 (D): CA 52.797 52.797 53.644 -0.847 RESID 46 (D): CB 45.075 45.075 44.809 0.266 RESID 46 (D): H 9.471 9.471 8.131 1.340 RESID 47 (S): N 113.805 113.805 117.945 -4.140 RESID 47 (S): HA 5.043 5.043 4.764 0.279 RESID 47 (S): CA 53.059 53.059 57.069 -4.010 RESID 47 (S): CB 64.880 64.880 65.163 -0.283 RESID 47 (S): H 8.502 8.502 8.564 -0.062 RESID 48 (S): N 119.614 119.614 119.905 -0.291 RESID 48 (S): HA 4.264 4.264 4.699 -0.435 RESID 48 (S): CA 59.404 59.404 57.082 2.322 RESID 48 (S): CB 62.026 62.026 63.119 -1.093 RESID 48 (S): H 8.517 8.517 8.737 -0.220 RESID 49 (N): N 118.260 118.260 119.805 -1.545 RESID 49 (N): HA 4.898 4.898 4.658 0.240 RESID 49 (N): CA 52.841 52.841 53.236 -0.395 RESID 49 (N): CB 37.720 37.720 39.161 -1.441 RESID 49 (N): H 7.816 7.816 7.802 0.014 RESID 50 (T): N 119.288 119.288 111.877 7.411 RESID 50 (T): HA 4.541 4.541 4.393 0.148 RESID 50 (T): CA 62.137 62.137 62.832 -0.695 RESID 50 (T): CB 67.100 67.100 69.213 -2.113 RESID 50 (T): H 9.049 9.049 8.384 0.665 RESID 51 (D): N 118.825 118.825 120.831 -2.006 RESID 51 (D): HA 4.586 4.586 4.646 -0.060 RESID 51 (D): CA 54.690 54.690 56.650 -1.960 RESID 51 (D): CB 39.658 39.658 41.673 -2.015 RESID 51 (D): H 8.251 8.251 8.118 0.133 RESID 52 (I): N 118.411 118.411 116.782 1.629 RESID 52 (I): HA 3.925 3.925 4.308 -0.383 RESID 52 (I): CA 61.681 61.681 61.127 0.554 RESID 52 (I): CB 38.896 38.896 38.614 0.282 RESID 52 (I): H 7.169 7.169 7.948 -0.779 RESID 53 (L): N 120.126 120.126 129.300 -9.174 RESID 53 (L): HA 5.021 5.021 5.028 -0.007 RESID 53 (L): CA 53.281 53.281 53.799 -0.518 RESID 53 (L): CB 46.405 46.405 45.026 1.379 RESID 53 (L): H 7.876 7.876 7.795 0.081 RESID 54 (S): N 122.252 122.252 122.041 0.211 RESID 54 (S): HA 4.959 4.959 4.931 0.028 RESID 54 (S): CA 54.724 54.724 57.555 -2.831 RESID 54 (S): CB 64.417 64.417 66.165 -1.748 RESID 54 (S): H 8.650 8.650 8.772 -0.122 RESID 55 (I): N 123.973 123.973 123.507 0.466 RESID 55 (I): HA 4.901 4.901 4.073 0.828 RESID 55 (I): CA 58.868 58.868 60.179 -1.311 RESID 55 (I): CB 41.418 41.418 41.115 0.303 RESID 55 (I): H 9.081 9.081 8.203 0.878 RESID 56 (S): N 119.540 119.540 120.694 -1.154 RESID 56 (S): HA 4.387 4.387 4.089 0.298 RESID 56 (S): CA 56.626 56.626 56.834 -0.208 RESID 56 (S): CB 63.106 63.106 64.457 -1.351 RESID 56 (S): H 7.905 7.905 7.979 -0.074 RESID 57 (N): N 124.207 124.207 124.427 -0.220 RESID 57 (N): HA 5.019 5.019 5.137 -0.118 RESID 57 (N): CA 52.469 52.469 53.132 -0.662 RESID 57 (N): CB 40.090 40.090 40.472 -0.382 RESID 57 (N): H 8.945 8.945 8.555 0.390 RESID 58 (A): N 124.301 124.301 120.322 3.979 RESID 58 (A): HA 4.133 4.133 4.572 -0.439 RESID 58 (A): CA 51.287 51.287 52.264 -0.977 RESID 58 (A): CB 18.354 18.354 19.689 -1.335 RESID 58 (A): H 8.150 8.150 8.012 0.138 RESID 59 (S): N 113.299 113.299 114.740 -1.441 RESID 59 (S): HA 4.698 4.698 4.267 0.431 RESID 59 (S): CA 60.003 60.003 61.017 -1.014 RESID 59 (S): CB 62.574 62.574 63.372 -0.798 RESID 59 (S): H 8.377 8.377 8.428 -0.051 RESID 60 (D): N 116.275 116.275 116.992 -0.717 RESID 60 (D): HA 4.661 4.661 4.676 -0.015 RESID 60 (D): CA 52.769 52.769 53.938 -1.169 RESID 60 (D): CB 39.712 39.712 41.232 -1.520 RESID 60 (D): H 8.311 8.311 8.474 -0.163 RESID 61 (S): N 112.650 112.650 111.369 1.281 RESID 61 (S): HA 4.630 4.630 4.163 0.467 RESID 61 (S): CA 56.180 56.180 59.475 -3.295 RESID 61 (S): CB 61.843 61.843 63.062 -1.219 RESID 61 (S): H 7.588 7.588 8.347 -0.759 RESID 62 (H): N 119.790 119.790 115.166 4.624 RESID 62 (H): HA 4.047 4.047 4.656 -0.609 RESID 62 (H): CA 56.919 56.919 54.121 2.798 RESID 62 (H): CB 27.524 27.524 30.609 -3.085 RESID 62 (H): H 8.029 8.029 7.830 0.199 RESID 63 (G): N 113.301 113.301 107.987 5.314 RESID 63 (G): CA 43.653 43.653 43.786 -0.133 RESID 63 (G): H 8.733 8.733 8.428 0.305 RESID 64 (L): N 120.664 120.664 120.383 0.281 RESID 64 (L): HA 4.386 4.386 5.457 -1.071 RESID 64 (L): CA 54.893 54.893 54.857 0.036 RESID 64 (L): CB 41.463 41.463 45.073 -3.610 RESID 64 (L): H 7.679 7.679 7.896 -0.217 RESID 65 (A): N 108.346 108.346 121.929 -13.583 RESID 65 (A): HA 5.402 5.402 4.636 0.766 RESID 65 (A): CA 49.267 49.267 50.740 -1.473 RESID 65 (A): CB 21.555 21.555 21.137 0.417 RESID 65 (A): H 9.874 9.874 8.507 1.367 RESID 66 (S): N 115.951 115.951 119.806 -3.855 RESID 66 (S): HA 4.909 4.909 5.265 -0.356 RESID 66 (S): CA 56.645 56.645 56.830 -0.185 RESID 66 (S): CB 63.823 63.823 64.464 -0.641 RESID 66 (S): H 8.938 8.938 8.606 0.332 RESID 67 (T): N 113.596 113.596 121.794 -8.198 RESID 67 (T): HA 4.649 4.649 4.695 -0.046 RESID 67 (T): CA 59.216 59.216 60.831 -1.615 RESID 67 (T): CB 69.006 69.006 71.056 -2.050 RESID 67 (T): H 8.258 8.258 8.450 -0.192 RESID 68 (L): N 124.151 124.151 125.225 -1.074 RESID 68 (L): HA 4.356 4.356 4.886 -0.530 RESID 68 (L): CA 55.112 55.112 53.919 1.193 RESID 68 (L): CB 42.915 42.915 40.971 1.944 RESID 68 (L): H 8.616 8.616 7.877 0.739 RESID 69 (N): N 115.821 115.821 118.044 -2.223 RESID 69 (N): HA 4.644 4.644 4.966 -0.322 RESID 69 (N): CA 51.456 51.456 51.898 -0.442 RESID 69 (N): CB 42.306 42.306 41.451 0.855 RESID 69 (N): H 7.965 7.965 7.684 0.281 RESID 70 (Q): N 114.564 114.564 117.975 -3.411 RESID 70 (Q): HA 3.925 3.925 4.609 -0.684 RESID 70 (Q): CA 55.237 55.237 55.559 -0.322 RESID 70 (Q): CB 29.006 29.006 29.246 -0.240 RESID 70 (Q): H 8.287 8.287 8.562 -0.275 RESID 71 (G): N 108.006 108.006 109.257 -1.251 RESID 71 (G): CA 43.686 43.686 44.578 -0.892 RESID 71 (G): H 8.520 8.520 8.122 0.398 RESID 72 (N): N 117.785 117.785 118.833 -1.048 RESID 72 (N): HA 5.473 5.473 5.272 0.201 RESID 72 (N): CA 51.691 51.691 52.397 -0.706 RESID 72 (N): CB 39.896 39.896 42.058 -2.162 RESID 72 (N): H 8.420 8.420 8.351 0.069 RESID 73 (V): N 115.848 115.848 118.859 -3.011 RESID 73 (V): HA 4.531 4.531 4.352 0.179 RESID 73 (V): CA 58.975 58.975 60.629 -1.654 RESID 73 (V): CB 35.179 35.179 36.235 -1.056 RESID 73 (V): H 8.990 8.990 9.194 -0.204 RESID 74 (K): N 123.195 123.195 124.327 -1.132 RESID 74 (K): HA 5.156 5.156 4.866 0.290 RESID 74 (K): CA 53.881 53.881 53.768 0.113 RESID 74 (K): CB 33.597 33.597 32.859 0.737 RESID 74 (K): H 8.715 8.715 8.500 0.215 RESID 75 (V): N 129.522 129.522 127.130 2.392 RESID 75 (V): HA 4.542 4.542 4.505 0.037 RESID 75 (V): CA 60.816 60.816 61.593 -0.777 RESID 75 (V): CB 32.483 32.483 31.778 0.705 RESID 75 (V): H 8.975 8.975 8.183 0.792 RESID 76 (T): N 120.548 120.548 123.755 -3.207 RESID 76 (T): HA 5.066 5.066 4.637 0.429 RESID 76 (T): CA 59.783 59.783 60.979 -1.196 RESID 76 (T): CB 70.733 70.733 70.626 0.107 RESID 76 (T): H 8.650 8.650 8.150 0.500 RESID 77 (A): N 126.454 126.454 128.497 -2.043 RESID 77 (A): HA 4.380 4.380 5.621 -1.241 RESID 77 (A): CA 48.430 48.430 49.885 -1.455 RESID 77 (A): CB 20.544 20.544 22.467 -1.923 RESID 77 (A): H 8.674 8.674 8.243 0.431 RESID 78 (S): N 113.568 113.568 117.640 -4.072 RESID 78 (S): HA 5.376 5.376 4.930 0.446 RESID 78 (S): CA 56.077 56.077 56.748 -0.671 RESID 78 (S): CB 65.730 65.730 65.311 0.419 RESID 78 (S): H 8.117 8.117 8.262 -0.145 RESID 79 (I): N 121.071 121.071 126.049 -4.978 RESID 79 (I): HA 4.141 4.141 4.560 -0.419 RESID 79 (I): CA 61.124 61.124 60.440 0.684 RESID 79 (I): CB 38.809 38.809 41.170 -2.361 RESID 79 (I): H 8.446 8.446 7.985 0.461 RESID 80 (G): N 117.157 117.157 116.234 0.923 RESID 80 (G): CA 46.006 46.006 46.704 -0.698 RESID 80 (G): H 8.899 8.899 8.897 0.002 RESID 81 (G): N 110.716 110.716 110.392 0.324 RESID 81 (G): CA 44.378 44.378 44.765 -0.387 RESID 81 (G): H 8.742 8.742 8.069 0.673 RESID 82 (I): N 124.112 124.112 121.221 2.891 RESID 82 (I): HA 4.200 4.200 4.273 -0.073 RESID 82 (I): CA 59.033 59.033 59.758 -0.725 RESID 82 (I): CB 36.777 36.777 38.588 -1.811 RESID 82 (I): H 8.188 8.188 8.025 0.163 RESID 83 (Q): N 122.453 122.453 121.589 0.864 RESID 83 (Q): HA 5.395 5.395 4.558 0.837 RESID 83 (Q): CA 53.020 53.020 54.333 -1.313 RESID 83 (Q): CB 32.515 32.515 32.937 -0.422 RESID 83 (Q): H 8.423 8.423 8.209 0.214 RESID 84 (G): N 111.437 111.437 108.627 2.810 RESID 84 (G): CA 43.698 43.698 43.570 0.128 RESID 84 (G): H 8.931 8.931 9.039 -0.108 RESID 85 (S): N 113.877 113.877 114.029 -0.152 RESID 85 (S): HA 5.841 5.841 5.136 0.705 RESID 85 (S): CA 56.264 56.264 57.374 -1.110 RESID 85 (S): CB 66.946 66.946 66.668 0.278 RESID 85 (S): H 8.710 8.710 8.234 0.476 RESID 86 (T): N 115.389 115.389 115.195 0.194 RESID 86 (T): HA 4.772 4.772 5.196 -0.424 RESID 86 (T): CA 60.313 60.313 61.298 -0.986 RESID 86 (T): CB 69.953 69.953 72.101 -2.148 RESID 86 (T): H 8.854 8.854 8.593 0.261 RESID 87 (D): N 124.623 124.623 122.363 2.260 RESID 87 (D): HA 5.436 5.436 5.007 0.429 RESID 87 (D): CA 53.796 53.796 53.190 0.606 RESID 87 (D): CB 42.010 42.010 43.229 -1.219 RESID 87 (D): H 7.953 7.953 8.432 -0.479 RESID 88 (F): N 123.577 123.577 123.907 -0.330 RESID 88 (F): HA 4.931 4.931 5.411 -0.480 RESID 88 (F): CA 56.968 56.968 56.232 0.736 RESID 88 (F): CB 42.884 42.884 43.573 -0.689 RESID 88 (F): H 9.094 9.094 9.349 -0.255 RESID 89 (K): N 126.965 126.965 124.904 2.061 RESID 89 (K): HA 5.038 5.038 4.781 0.257 RESID 89 (K): CA 53.889 53.889 54.742 -0.853 RESID 89 (K): CB 34.669 34.669 34.807 -0.138 RESID 89 (K): H 7.269 7.269 8.269 -1.000 RESID 90 (V): N 126.148 126.148 127.840 -1.692 RESID 90 (V): HA 5.011 5.011 5.386 -0.375 RESID 90 (V): CA 59.547 59.547 59.975 -0.428 RESID 90 (V): CB 30.948 30.948 31.851 -0.903 RESID 90 (V): H 9.086 9.086 8.708 0.378 RESID 91 (T): N 120.506 120.506 119.694 0.812 RESID 91 (T): HA 4.568 4.568 4.749 -0.181 RESID 91 (T): CA 59.348 59.348 59.352 -0.004 RESID 91 (T): CB 68.970 68.970 71.951 -2.981 RESID 91 (T): H 8.757 8.757 7.799 0.958 N HA C CA CB H RESID 3 (A): 1.660 -0.356 ----- -0.321 -2.058 0.559 RESID 4 (A): 2.508 0.018 ----- -1.159 -1.010 -0.057 RESID 5 (L): 0.409 -0.144 ----- -0.263 0.108 0.052 RESID 6 (V): -1.089 0.014 ----- -1.317 0.038 1.031 RESID 7 (S): 1.144 -0.268 ----- -0.778 -1.429 0.140 RESID 8 (I): 2.524 -0.281 ----- -0.925 -0.828 0.186 RESID 9 (S): 0.352 -0.102 ----- -2.490 0.241 0.187 RESID 10 (V): 6.378 0.169 ----- 0.693 -0.099 0.406 RESID 11 (S): -0.653 ----- ----- ----- 0.570 0.703 RESID 12 (P): ----- 0.216 ----- -1.589 1.893 ----- RESID 13 (T): -0.035 0.322 ----- -1.025 -0.615 0.309 RESID 14 (N): -1.345 -0.382 ----- 0.326 -3.205 0.001 RESID 15 (S): -5.606 0.105 ----- -2.317 -0.183 0.818 RESID 16 (T): -1.133 0.313 ----- -1.704 0.594 -0.131 RESID 17 (V): -3.137 -0.070 ----- -0.547 -0.203 -0.852 RESID 18 (A): -1.246 -0.203 ----- -0.961 -0.728 -0.537 RESID 19 (K): -1.849 -0.480 ----- 0.317 -1.200 -0.345 RESID 20 (G): 3.194 ----- ----- -1.368 ----- -0.122 RESID 21 (L): -1.362 -0.005 ----- -1.781 -5.067 0.291 RESID 22 (Q): -0.218 -0.153 ----- -1.084 -1.609 -0.252 RESID 23 (E): -3.930 -0.180 ----- -2.424 -0.218 -0.587 RESID 24 (N): 0.650 -0.443 ----- -1.284 0.174 0.627 RESID 25 (F): 2.969 -0.258 ----- 0.922 -2.145 -0.598 RESID 26 (K): -0.349 0.888 ----- -2.384 -2.092 0.487 RESID 27 (A): -0.254 0.309 ----- -2.214 -0.631 0.776 RESID 28 (T): 1.347 0.148 ----- -0.920 -1.336 0.622 RESID 29 (G): 2.453 ----- ----- 0.509 ----- 0.389 RESID 30 (I): -1.160 0.081 ----- -0.742 -4.569 -1.189 RESID 31 (F): 1.083 0.253 ----- 0.165 -1.138 -0.514 RESID 32 (T): -4.292 0.265 ----- -1.879 -0.340 0.357 RESID 33 (D): -1.677 -0.026 ----- -1.292 -1.724 -0.680 RESID 34 (N): -0.950 -0.025 ----- 0.091 -0.794 0.452 RESID 35 (S): 1.054 -0.197 ----- 0.505 -0.411 -0.019 RESID 36 (N): -8.228 -2.202 ----- -2.591 1.778 -0.093 RESID 37 (S): -2.752 -0.052 ----- -0.471 -1.054 -0.097 RESID 38 (D): 3.097 0.068 ----- 0.913 -0.915 0.354 RESID 39 (I): 5.237 1.028 ----- -2.042 1.930 0.512 RESID 40 (T): 6.578 0.146 ----- ----- -0.477 0.309 RESID 41 (D): -5.234 -1.178 ----- -0.285 -2.002 0.083 RESID 42 (Q): 0.138 0.106 ----- -0.358 3.405 0.233 RESID 43 (V): -10.865 -0.053 ----- -4.662 -0.324 -1.363 RESID 44 (T): -7.691 -0.042 ----- -1.129 0.458 -0.087 RESID 45 (W): 5.681 0.102 ----- 0.611 -0.183 2.300 RESID 46 (D): -2.900 -0.153 ----- -0.847 0.266 1.340 RESID 47 (S): -4.140 0.279 ----- -4.010 -0.283 -0.062 RESID 48 (S): -0.291 -0.435 ----- 2.322 -1.093 -0.220 RESID 49 (N): -1.545 0.240 ----- -0.395 -1.441 0.014 RESID 50 (T): 7.411 0.148 ----- -0.695 -2.113 0.665 RESID 51 (D): -2.006 -0.060 ----- -1.960 -2.015 0.133 RESID 52 (I): 1.629 -0.383 ----- 0.554 0.282 -0.779 RESID 53 (L): -9.174 -0.007 ----- -0.518 1.379 0.081 RESID 54 (S): 0.211 0.028 ----- -2.831 -1.748 -0.122 RESID 55 (I): 0.466 0.828 ----- -1.311 0.303 0.878 RESID 56 (S): -1.154 0.298 ----- -0.208 -1.351 -0.074 RESID 57 (N): -0.220 -0.118 ----- -0.662 -0.382 0.390 RESID 58 (A): 3.979 -0.439 ----- -0.977 -1.335 0.138 RESID 59 (S): -1.441 0.431 ----- -1.014 -0.798 -0.051 RESID 60 (D): -0.717 -0.015 ----- -1.169 -1.520 -0.163 RESID 61 (S): 1.281 0.467 ----- -3.295 -1.219 -0.759 RESID 62 (H): 4.624 -0.609 ----- 2.798 -3.085 0.199 RESID 63 (G): 5.314 ----- ----- -0.133 ----- 0.305 RESID 64 (L): 0.281 -1.071 ----- 0.036 -3.610 -0.217 RESID 65 (A): -13.583 0.766 ----- -1.473 0.417 1.367 RESID 66 (S): -3.855 -0.356 ----- -0.185 -0.641 0.332 RESID 67 (T): -8.198 -0.046 ----- -1.615 -2.050 -0.192 RESID 68 (L): -1.074 -0.530 ----- 1.193 1.944 0.739 RESID 69 (N): -2.223 -0.322 ----- -0.442 0.855 0.281 RESID 70 (Q): -3.411 -0.684 ----- -0.322 -0.240 -0.275 RESID 71 (G): -1.251 ----- ----- -0.892 ----- 0.398 RESID 72 (N): -1.048 0.201 ----- -0.706 -2.162 0.069 RESID 73 (V): -3.011 0.179 ----- -1.654 -1.056 -0.204 RESID 74 (K): -1.132 0.290 ----- 0.113 0.737 0.215 RESID 75 (V): 2.392 0.037 ----- -0.777 0.705 0.792 RESID 76 (T): -3.207 0.429 ----- -1.196 0.107 0.500 RESID 77 (A): -2.043 -1.241 ----- -1.455 -1.923 0.431 RESID 78 (S): -4.072 0.446 ----- -0.671 0.419 -0.145 RESID 79 (I): -4.978 -0.419 ----- 0.684 -2.361 0.461 RESID 80 (G): 0.923 ----- ----- -0.698 ----- 0.002 RESID 81 (G): 0.324 ----- ----- -0.387 ----- 0.673 RESID 82 (I): 2.891 -0.073 ----- -0.725 -1.811 0.163 RESID 83 (Q): 0.864 0.837 ----- -1.313 -0.422 0.214 RESID 84 (G): 2.810 ----- ----- 0.128 ----- -0.108 RESID 85 (S): -0.152 0.705 ----- -1.110 0.278 0.476 RESID 86 (T): 0.194 -0.424 ----- -0.986 -2.148 0.261 RESID 87 (D): 2.260 0.429 ----- 0.606 -1.219 -0.479 RESID 88 (F): -0.330 -0.480 ----- 0.736 -0.689 -0.255 RESID 89 (K): 2.061 0.257 ----- -0.853 -0.138 -1.000 RESID 90 (V): -1.692 -0.375 ----- -0.428 -0.903 0.378 RESID 91 (T): 0.812 -0.181 ----- -0.004 -2.981 0.958 DATA CS_STAT_INFO N RMS: 3.703 ppm Count: 88 Average Difference: 0.622 +/- 3.671 ppm DATA CS_STAT_INFO HA RMS: 0.519 ppm Count: 94 Average Difference: 0.078 +/- 0.516 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.426 ppm Count: 88 Average Difference: 0.796 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.592 ppm Count: 83 Average Difference: 0.766 +/- 1.403 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 88 Average Difference: -0.141 +/- 0.560 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.631 -0.354 RESID 2 (P): CA 61.221 61.221 62.846 -1.625 RESID 2 (P): CB 31.416 31.416 32.767 -1.351 RESID 3 (A): N 123.804 123.804 122.849 0.955 RESID 3 (A): HA 4.206 4.206 4.664 -0.458 RESID 3 (A): CA 51.395 51.395 51.540 -0.145 RESID 3 (A): CB 18.840 18.840 20.506 -1.666 RESID 3 (A): H 8.647 8.647 8.268 0.379 RESID 4 (A): N 124.059 124.059 125.211 -1.152 RESID 4 (A): HA 4.709 4.709 4.640 0.069 RESID 4 (A): CA 50.022 50.022 50.434 -0.413 RESID 4 (A): CB 19.897 19.897 20.415 -0.518 RESID 4 (A): H 8.239 8.239 8.493 -0.254 RESID 5 (L): N 124.019 124.019 121.427 2.592 RESID 5 (L): HA 3.372 3.372 2.242 1.130 RESID 5 (L): CA 55.008 55.008 55.511 -0.503 RESID 5 (L): CB 41.242 41.242 41.737 -0.495 RESID 5 (L): H 8.560 8.560 8.206 0.354 RESID 6 (V): N 123.356 123.356 119.203 4.153 RESID 6 (V): HA 4.097 4.097 4.228 -0.131 RESID 6 (V): CA 62.340 62.340 62.105 0.235 RESID 6 (V): CB 32.948 32.948 33.461 -0.513 RESID 6 (V): H 9.119 9.119 7.768 1.351 RESID 7 (S): N 112.134 112.134 112.708 -0.574 RESID 7 (S): HA 4.445 4.445 4.765 -0.320 RESID 7 (S): CA 56.349 56.349 57.394 -1.045 RESID 7 (S): CB 64.361 64.361 66.249 -1.888 RESID 7 (S): H 7.680 7.680 7.842 -0.162 RESID 8 (I): N 118.674 118.674 116.451 2.223 RESID 8 (I): HA 4.673 4.673 5.082 -0.409 RESID 8 (I): CA 59.146 59.146 60.198 -1.052 RESID 8 (I): CB 41.674 41.674 42.417 -0.743 RESID 8 (I): H 8.354 8.354 8.188 0.166 RESID 9 (S): N 121.318 121.318 121.712 -0.394 RESID 9 (S): HA 4.863 4.863 4.932 -0.069 RESID 9 (S): CA 55.381 55.381 57.583 -2.202 RESID 9 (S): CB 64.243 64.243 63.789 0.454 RESID 9 (S): H 9.028 9.028 8.692 0.336 RESID 10 (V): N 127.509 127.509 121.007 6.502 RESID 10 (V): HA 5.050 5.050 4.867 0.183 RESID 10 (V): CA 60.912 60.912 60.098 0.814 RESID 10 (V): CB 33.387 33.387 33.582 -0.195 RESID 10 (V): H 8.911 8.911 8.337 0.574 RESID 11 (S): N 121.861 121.861 122.781 -0.920 RESID 11 (S): CB 64.373 64.373 63.677 0.696 RESID 11 (S): H 9.205 9.205 8.553 0.652 RESID 12 (P): HA 4.704 4.704 4.530 0.174 RESID 12 (P): CA 60.899 60.899 62.709 -1.810 RESID 12 (P): CB 34.089 34.089 32.085 2.004 RESID 13 (T): N 116.138 116.138 117.080 -0.942 RESID 13 (T): HA 4.770 4.770 4.538 0.232 RESID 13 (T): CA 60.153 60.153 61.109 -0.956 RESID 13 (T): CB 69.426 69.426 70.448 -1.022 RESID 13 (T): H 8.679 8.679 8.336 0.343 RESID 14 (N): N 124.457 124.457 123.147 1.310 RESID 14 (N): HA 4.695 4.695 5.180 -0.485 RESID 14 (N): CA 53.128 53.128 52.795 0.333 RESID 14 (N): CB 36.593 36.593 40.203 -3.610 RESID 14 (N): H 8.710 8.710 8.701 0.009 RESID 15 (S): N 113.673 113.673 116.822 -3.149 RESID 15 (S): HA 4.648 4.648 4.713 -0.065 RESID 15 (S): CA 55.644 55.644 57.838 -2.194 RESID 15 (S): CB 63.953 63.953 64.485 -0.532 RESID 15 (S): H 9.127 9.127 8.343 0.784 RESID 16 (T): N 113.579 113.579 115.172 -1.593 RESID 16 (T): HA 4.976 4.976 5.222 -0.246 RESID 16 (T): CA 58.445 58.445 60.959 -2.514 RESID 16 (T): CB 70.534 70.534 70.628 -0.094 RESID 16 (T): H 7.962 7.962 8.312 -0.350 RESID 17 (V): N 121.479 121.479 122.236 -0.757 RESID 17 (V): HA 4.320 4.320 4.614 -0.294 RESID 17 (V): CA 59.937 59.937 59.826 0.111 RESID 17 (V): CB 35.404 35.404 35.134 0.270 RESID 17 (V): H 7.969 7.969 8.941 -0.972 RESID 18 (A): N 126.014 126.014 126.644 -0.630 RESID 18 (A): HA 4.175 4.175 4.460 -0.285 RESID 18 (A): CA 50.963 50.963 52.253 -1.290 RESID 18 (A): CB 18.922 18.922 19.609 -0.687 RESID 18 (A): H 7.756 7.756 8.393 -0.637 RESID 19 (K): N 119.741 119.741 122.251 -2.510 RESID 19 (K): HA 3.487 3.487 3.996 -0.509 RESID 19 (K): CA 57.772 57.772 57.091 0.681 RESID 19 (K): CB 31.602 31.602 32.690 -1.088 RESID 19 (K): H 7.893 7.893 8.050 -0.157 RESID 20 (G): N 116.709 116.709 112.386 4.323 RESID 20 (G): CA 43.763 43.763 45.289 -1.526 RESID 20 (G): H 8.615 8.615 8.705 -0.090 RESID 21 (L): N 123.004 123.004 123.034 -0.030 RESID 21 (L): HA 4.588 4.588 4.613 -0.025 RESID 21 (L): CA 53.365 53.365 54.327 -0.962 RESID 21 (L): CB 40.962 40.962 46.549 -5.587 RESID 21 (L): H 8.013 8.013 8.044 -0.031 RESID 22 (Q): N 117.504 117.504 117.628 -0.124 RESID 22 (Q): HA 5.128 5.128 5.183 -0.055 RESID 22 (Q): CA 53.669 53.669 53.848 -0.179 RESID 22 (Q): CB 30.914 30.914 31.795 -0.881 RESID 22 (Q): H 8.223 8.223 8.239 -0.016 RESID 23 (E): N 118.125 118.125 122.414 -4.289 RESID 23 (E): HA 4.563 4.563 4.656 -0.093 RESID 23 (E): CA 52.867 52.867 55.424 -2.557 RESID 23 (E): CB 32.874 32.874 32.279 0.595 RESID 23 (E): H 8.188 8.188 8.525 -0.337 RESID 24 (N): N 125.841 125.841 122.955 2.886 RESID 24 (N): HA 4.778 4.778 5.501 -0.723 RESID 24 (N): CA 52.511 52.511 52.664 -0.153 RESID 24 (N): CB 39.746 39.746 39.847 -0.101 RESID 24 (N): H 9.391 9.391 8.644 0.747 RESID 25 (F): N 122.823 122.823 118.399 4.424 RESID 25 (F): HA 4.651 4.651 5.085 -0.434 RESID 25 (F): CA 57.123 57.123 56.073 1.050 RESID 25 (F): CB 39.059 39.059 41.042 -1.983 RESID 25 (F): H 8.062 8.062 8.219 -0.157 RESID 26 (K): N 119.114 119.114 119.538 -0.424 RESID 26 (K): HA 5.244 5.244 4.676 0.568 RESID 26 (K): CA 52.976 52.976 56.529 -3.553 RESID 26 (K): CB 34.661 34.661 35.867 -1.206 RESID 26 (K): H 9.255 9.255 8.697 0.558 RESID 27 (A): N 125.586 125.586 128.322 -2.736 RESID 27 (A): HA 5.262 5.262 4.983 0.279 RESID 27 (A): CA 48.817 48.817 50.893 -2.076 RESID 27 (A): CB 21.160 21.160 21.391 -0.231 RESID 27 (A): H 9.120 9.120 8.928 0.192 RESID 28 (T): N 120.627 120.627 119.972 0.655 RESID 28 (T): HA 4.837 4.837 4.915 -0.078 RESID 28 (T): CA 60.566 60.566 61.391 -0.825 RESID 28 (T): CB 69.478 69.478 70.494 -1.016 RESID 28 (T): H 9.062 9.062 8.226 0.836 RESID 29 (G): N 115.788 115.788 113.530 2.258 RESID 29 (G): CA 44.316 44.316 43.806 0.510 RESID 29 (G): H 9.663 9.663 9.293 0.370 RESID 30 (I): N 123.085 123.085 123.929 -0.844 RESID 30 (I): HA 4.778 4.778 4.866 -0.088 RESID 30 (I): CA 59.388 59.388 60.641 -1.252 RESID 30 (I): CB 36.883 36.883 40.521 -3.638 RESID 30 (I): H 7.914 7.914 8.927 -1.013 RESID 31 (F): N 125.209 125.209 127.045 -1.836 RESID 31 (F): HA 5.370 5.370 4.978 0.392 RESID 31 (F): CA 56.487 56.487 57.025 -0.538 RESID 31 (F): CB 41.153 41.153 42.932 -1.779 RESID 31 (F): H 8.316 8.316 8.293 0.023 RESID 32 (T): N 113.843 113.843 119.931 -6.088 RESID 32 (T): HA 4.404 4.404 4.128 0.276 RESID 32 (T): CA 64.157 64.157 65.917 -1.760 RESID 32 (T): CB 68.540 68.540 68.959 -0.419 RESID 32 (T): H 9.335 9.335 8.924 0.411 RESID 33 (D): N 118.800 118.800 117.902 0.898 RESID 33 (D): HA 4.621 4.621 4.794 -0.173 RESID 33 (D): CA 51.963 51.963 54.417 -2.454 RESID 33 (D): CB 38.494 38.494 40.951 -2.457 RESID 33 (D): H 7.689 7.689 8.621 -0.932 RESID 34 (N): N 112.995 112.995 117.182 -4.187 RESID 34 (N): HA 4.348 4.348 4.895 -0.547 RESID 34 (N): CA 54.346 54.346 52.479 1.867 RESID 34 (N): CB 36.490 36.490 39.885 -3.395 RESID 34 (N): H 8.370 8.370 7.593 0.777 RESID 35 (S): N 115.545 115.545 114.407 1.138 RESID 35 (S): HA 4.413 4.413 3.989 0.424 RESID 35 (S): CA 57.882 57.882 61.984 -4.102 RESID 35 (S): CB 63.770 63.770 62.593 1.177 RESID 35 (S): H 7.990 7.990 8.420 -0.430 RESID 36 (N): N 116.053 116.053 121.816 -5.763 RESID 36 (N): HA 2.890 2.890 5.314 -2.424 RESID 36 (N): CA 50.674 50.674 53.270 -2.596 RESID 36 (N): CB 41.799 41.799 41.949 -0.150 RESID 36 (N): H 8.518 8.518 8.143 0.375 RESID 37 (S): N 113.191 113.191 118.018 -4.827 RESID 37 (S): HA 4.715 4.715 4.741 -0.026 RESID 37 (S): CA 56.801 56.801 57.340 -0.539 RESID 37 (S): CB 64.872 64.872 66.421 -1.549 RESID 37 (S): H 8.667 8.667 9.101 -0.434 RESID 38 (D): N 123.962 123.962 122.297 1.665 RESID 38 (D): HA 4.987 4.987 4.786 0.201 RESID 38 (D): CA 54.201 54.201 53.387 0.814 RESID 38 (D): CB 39.929 39.929 41.240 -1.311 RESID 38 (D): H 8.848 8.848 8.577 0.271 RESID 39 (I): N 121.216 121.216 125.729 -4.513 RESID 39 (I): HA 4.871 4.871 3.776 1.095 RESID 39 (I): CA 59.707 59.707 62.173 -2.466 RESID 39 (I): CB 37.086 37.086 37.497 -0.411 RESID 39 (I): H 8.815 8.815 8.346 0.469 RESID 40 (T): N 122.867 122.867 114.619 8.248 RESID 40 (T): HA 4.288 4.288 4.036 0.252 RESID 40 (T): CB 68.527 68.527 68.734 -0.207 RESID 40 (T): H 8.679 8.679 8.189 0.490 RESID 41 (D): N 114.081 114.081 119.183 -5.102 RESID 41 (D): HA 3.698 3.698 4.762 -1.064 RESID 41 (D): CA 53.478 53.478 54.118 -0.640 RESID 41 (D): CB 38.718 38.718 40.478 -1.760 RESID 41 (D): H 8.539 8.539 8.399 0.140 RESID 42 (Q): N 117.087 117.087 116.159 0.928 RESID 42 (Q): HA 4.151 4.151 4.017 0.134 RESID 42 (Q): CA 55.536 55.536 56.146 -0.610 RESID 42 (Q): CB 30.216 30.216 27.533 2.683 RESID 42 (Q): H 7.718 7.718 7.157 0.561 RESID 43 (V): N 109.916 109.916 123.596 -13.680 RESID 43 (V): HA 4.089 4.089 4.497 -0.408 RESID 43 (V): CA 58.840 58.840 62.126 -3.286 RESID 43 (V): CB 31.273 31.273 33.326 -2.053 RESID 43 (V): H 6.902 6.902 8.275 -1.373 RESID 44 (T): N 116.272 116.272 124.540 -8.268 RESID 44 (T): HA 4.315 4.315 4.407 -0.092 RESID 44 (T): CA 61.651 61.651 61.773 -0.122 RESID 44 (T): CB 68.890 68.890 69.492 -0.602 RESID 44 (T): H 8.787 8.787 8.719 0.068 RESID 45 (W): N 132.098 132.098 127.023 5.075 RESID 45 (W): HA 5.245 5.245 5.125 0.120 RESID 45 (W): CA 55.387 55.387 54.860 0.527 RESID 45 (W): CB 30.077 30.077 30.329 -0.252 RESID 45 (W): H 10.351 10.351 8.112 2.239 RESID 46 (D): N 121.897 121.897 122.967 -1.070 RESID 46 (D): HA 4.857 4.857 5.012 -0.155 RESID 46 (D): CA 52.797 52.797 53.556 -0.759 RESID 46 (D): CB 45.075 45.075 45.147 -0.071 RESID 46 (D): H 9.471 9.471 8.500 0.971 RESID 47 (S): N 113.805 113.805 117.681 -3.876 RESID 47 (S): HA 5.043 5.043 5.058 -0.015 RESID 47 (S): CA 53.059 53.059 57.350 -4.291 RESID 47 (S): CB 64.880 64.880 65.413 -0.533 RESID 47 (S): H 8.502 8.502 8.621 -0.119 RESID 48 (S): N 119.614 119.614 118.231 1.383 RESID 48 (S): HA 4.264 4.264 4.296 -0.032 RESID 48 (S): CA 59.404 59.404 59.537 -0.133 RESID 48 (S): CB 62.026 62.026 63.508 -1.482 RESID 48 (S): H 8.517 8.517 8.594 -0.077 RESID 49 (N): N 118.260 118.260 115.914 2.346 RESID 49 (N): HA 4.898 4.898 4.596 0.302 RESID 49 (N): CA 52.841 52.841 54.212 -1.371 RESID 49 (N): CB 37.720 37.720 38.983 -1.263 RESID 49 (N): H 7.816 7.816 8.141 -0.325 RESID 50 (T): N 119.288 119.288 112.482 6.806 RESID 50 (T): HA 4.541 4.541 4.561 -0.020 RESID 50 (T): CA 62.137 62.137 62.328 -0.191 RESID 50 (T): CB 67.100 67.100 69.140 -2.040 RESID 50 (T): H 9.049 9.049 8.299 0.750 RESID 51 (D): N 118.825 118.825 120.364 -1.539 RESID 51 (D): HA 4.586 4.586 4.891 -0.305 RESID 51 (D): CA 54.690 54.690 55.233 -0.542 RESID 51 (D): CB 39.658 39.658 42.894 -3.236 RESID 51 (D): H 8.251 8.251 8.114 0.137 RESID 52 (I): N 118.411 118.411 118.616 -0.205 RESID 52 (I): HA 3.925 3.925 4.437 -0.512 RESID 52 (I): CA 61.681 61.681 61.194 0.487 RESID 52 (I): CB 38.896 38.896 39.526 -0.630 RESID 52 (I): H 7.169 7.169 7.895 -0.726 RESID 53 (L): N 120.126 120.126 125.711 -5.585 RESID 53 (L): HA 5.021 5.021 5.436 -0.415 RESID 53 (L): CA 53.281 53.281 53.936 -0.655 RESID 53 (L): CB 46.405 46.405 45.828 0.577 RESID 53 (L): H 7.876 7.876 8.174 -0.298 RESID 54 (S): N 122.252 122.252 118.176 4.076 RESID 54 (S): HA 4.959 4.959 4.953 0.006 RESID 54 (S): CA 54.724 54.724 57.403 -2.679 RESID 54 (S): CB 64.417 64.417 66.828 -2.411 RESID 54 (S): H 8.650 8.650 8.785 -0.135 RESID 55 (I): N 123.973 123.973 124.546 -0.573 RESID 55 (I): HA 4.901 4.901 4.488 0.413 RESID 55 (I): CA 58.868 58.868 60.261 -1.393 RESID 55 (I): CB 41.418 41.418 40.180 1.238 RESID 55 (I): H 9.081 9.081 8.427 0.654 RESID 56 (S): N 119.540 119.540 122.660 -3.120 RESID 56 (S): HA 4.387 4.387 4.214 0.173 RESID 56 (S): CA 56.626 56.626 56.589 0.037 RESID 56 (S): CB 63.106 63.106 65.218 -2.112 RESID 56 (S): H 7.905 7.905 7.943 -0.038 RESID 57 (N): N 124.207 124.207 122.640 1.567 RESID 57 (N): HA 5.019 5.019 4.884 0.135 RESID 57 (N): CA 52.469 52.469 53.613 -1.144 RESID 57 (N): CB 40.090 40.090 39.789 0.301 RESID 57 (N): H 8.945 8.945 8.540 0.405 RESID 58 (A): N 124.301 124.301 126.738 -2.437 RESID 58 (A): HA 4.133 4.133 4.362 -0.229 RESID 58 (A): CA 51.287 51.287 52.653 -1.366 RESID 58 (A): CB 18.354 18.354 18.912 -0.558 RESID 58 (A): H 8.150 8.150 7.992 0.158 RESID 59 (S): N 113.299 113.299 115.206 -1.907 RESID 59 (S): HA 4.698 4.698 4.167 0.531 RESID 59 (S): CA 60.003 60.003 60.699 -0.696 RESID 59 (S): CB 62.574 62.574 63.317 -0.743 RESID 59 (S): H 8.377 8.377 8.273 0.104 RESID 60 (D): N 116.275 116.275 116.868 -0.593 RESID 60 (D): HA 4.661 4.661 4.682 -0.021 RESID 60 (D): CA 52.769 52.769 54.093 -1.324 RESID 60 (D): CB 39.712 39.712 41.566 -1.853 RESID 60 (D): H 8.311 8.311 7.384 0.927 RESID 61 (S): N 112.650 112.650 112.181 0.469 RESID 61 (S): HA 4.630 4.630 4.112 0.518 RESID 61 (S): CA 56.180 56.180 59.121 -2.941 RESID 61 (S): CB 61.843 61.843 62.466 -0.623 RESID 61 (S): H 7.588 7.588 7.671 -0.083 RESID 62 (H): N 119.790 119.790 115.577 4.213 RESID 62 (H): HA 4.047 4.047 4.557 -0.510 RESID 62 (H): CA 56.919 56.919 54.909 2.010 RESID 62 (H): CB 27.524 27.524 29.957 -2.433 RESID 62 (H): H 8.029 8.029 7.004 1.025 RESID 63 (G): N 113.301 113.301 107.826 5.475 RESID 63 (G): CA 43.653 43.653 43.890 -0.237 RESID 63 (G): H 8.733 8.733 8.386 0.347 RESID 64 (L): N 120.664 120.664 126.395 -5.731 RESID 64 (L): HA 4.386 4.386 5.155 -0.769 RESID 64 (L): CA 54.893 54.893 54.512 0.381 RESID 64 (L): CB 41.463 41.463 46.053 -4.590 RESID 64 (L): H 7.679 7.679 7.557 0.122 RESID 65 (A): N 108.346 108.346 125.537 -17.191 RESID 65 (A): HA 5.402 5.402 4.767 0.635 RESID 65 (A): CA 49.267 49.267 50.362 -1.095 RESID 65 (A): CB 21.555 21.555 20.470 1.085 RESID 65 (A): H 9.874 9.874 8.805 1.069 RESID 66 (S): N 115.951 115.951 120.867 -4.916 RESID 66 (S): HA 4.909 4.909 4.887 0.022 RESID 66 (S): CA 56.645 56.645 57.589 -0.944 RESID 66 (S): CB 63.823 63.823 64.180 -0.357 RESID 66 (S): H 8.938 8.938 8.719 0.219 RESID 67 (T): N 113.596 113.596 121.024 -7.428 RESID 67 (T): HA 4.649 4.649 4.997 -0.348 RESID 67 (T): CA 59.216 59.216 60.384 -1.168 RESID 67 (T): CB 69.006 69.006 71.017 -2.011 RESID 67 (T): H 8.258 8.258 8.608 -0.350 RESID 68 (L): N 124.151 124.151 126.297 -2.146 RESID 68 (L): HA 4.356 4.356 4.717 -0.361 RESID 68 (L): CA 55.112 55.112 54.531 0.581 RESID 68 (L): CB 42.915 42.915 41.525 1.390 RESID 68 (L): H 8.616 8.616 8.725 -0.109 RESID 69 (N): N 115.821 115.821 117.226 -1.405 RESID 69 (N): HA 4.644 4.644 5.024 -0.380 RESID 69 (N): CA 51.456 51.456 51.599 -0.143 RESID 69 (N): CB 42.306 42.306 41.301 1.004 RESID 69 (N): H 7.965 7.965 7.629 0.336 RESID 70 (Q): N 114.564 114.564 117.273 -2.709 RESID 70 (Q): HA 3.925 3.925 4.726 -0.801 RESID 70 (Q): CA 55.237 55.237 55.162 0.075 RESID 70 (Q): CB 29.006 29.006 28.198 0.808 RESID 70 (Q): H 8.287 8.287 8.717 -0.430 RESID 71 (G): N 108.006 108.006 108.693 -0.687 RESID 71 (G): CA 43.686 43.686 44.622 -0.936 RESID 71 (G): H 8.520 8.520 7.655 0.865 RESID 72 (N): N 117.785 117.785 117.644 0.141 RESID 72 (N): HA 5.473 5.473 4.945 0.528 RESID 72 (N): CA 51.691 51.691 52.270 -0.579 RESID 72 (N): CB 39.896 39.896 40.948 -1.052 RESID 72 (N): H 8.420 8.420 8.409 0.011 RESID 73 (V): N 115.848 115.848 119.206 -3.358 RESID 73 (V): HA 4.531 4.531 4.226 0.305 RESID 73 (V): CA 58.975 58.975 59.499 -0.524 RESID 73 (V): CB 35.179 35.179 34.807 0.372 RESID 73 (V): H 8.990 8.990 7.941 1.049 RESID 74 (K): N 123.195 123.195 122.613 0.582 RESID 74 (K): HA 5.156 5.156 4.617 0.539 RESID 74 (K): CA 53.881 53.881 54.911 -1.030 RESID 74 (K): CB 33.597 33.597 33.862 -0.265 RESID 74 (K): H 8.715 8.715 8.369 0.346 RESID 75 (V): N 129.522 129.522 128.330 1.192 RESID 75 (V): HA 4.542 4.542 4.899 -0.357 RESID 75 (V): CA 60.816 60.816 60.378 0.438 RESID 75 (V): CB 32.483 32.483 34.939 -2.456 RESID 75 (V): H 8.975 8.975 8.468 0.507 RESID 76 (T): N 120.548 120.548 124.765 -4.217 RESID 76 (T): HA 5.066 5.066 4.697 0.369 RESID 76 (T): CA 59.783 59.783 60.858 -1.075 RESID 76 (T): CB 70.733 70.733 71.044 -0.311 RESID 76 (T): H 8.650 8.650 9.046 -0.396 RESID 77 (A): N 126.454 126.454 128.037 -1.583 RESID 77 (A): HA 4.380 4.380 5.578 -1.198 RESID 77 (A): CA 48.430 48.430 49.866 -1.436 RESID 77 (A): CB 20.544 20.544 22.639 -2.095 RESID 77 (A): H 8.674 8.674 8.345 0.329 RESID 78 (S): N 113.568 113.568 117.575 -4.007 RESID 78 (S): HA 5.376 5.376 4.929 0.447 RESID 78 (S): CA 56.077 56.077 57.043 -0.966 RESID 78 (S): CB 65.730 65.730 65.949 -0.219 RESID 78 (S): H 8.117 8.117 8.200 -0.083 RESID 79 (I): N 121.071 121.071 126.213 -5.142 RESID 79 (I): HA 4.141 4.141 4.482 -0.341 RESID 79 (I): CA 61.124 61.124 60.240 0.884 RESID 79 (I): CB 38.809 38.809 40.817 -2.008 RESID 79 (I): H 8.446 8.446 8.026 0.420 RESID 80 (G): N 117.157 117.157 116.239 0.918 RESID 80 (G): CA 46.006 46.006 46.780 -0.774 RESID 80 (G): H 8.899 8.899 8.876 0.023 RESID 81 (G): N 110.716 110.716 111.260 -0.544 RESID 81 (G): CA 44.378 44.378 45.229 -0.851 RESID 81 (G): H 8.742 8.742 8.110 0.632 RESID 82 (I): N 124.112 124.112 121.946 2.166 RESID 82 (I): HA 4.200 4.200 4.378 -0.178 RESID 82 (I): CA 59.033 59.033 59.713 -0.680 RESID 82 (I): CB 36.777 36.777 38.950 -2.173 RESID 82 (I): H 8.188 8.188 8.040 0.148 RESID 83 (Q): N 122.453 122.453 121.318 1.135 RESID 83 (Q): HA 5.395 5.395 4.562 0.833 RESID 83 (Q): CA 53.020 53.020 54.380 -1.360 RESID 83 (Q): CB 32.515 32.515 32.698 -0.183 RESID 83 (Q): H 8.423 8.423 8.269 0.154 RESID 84 (G): N 111.437 111.437 106.922 4.515 RESID 84 (G): CA 43.698 43.698 44.241 -0.543 RESID 84 (G): H 8.931 8.931 8.959 -0.028 RESID 85 (S): N 113.877 113.877 114.742 -0.865 RESID 85 (S): HA 5.841 5.841 4.901 0.940 RESID 85 (S): CA 56.264 56.264 57.468 -1.204 RESID 85 (S): CB 66.946 66.946 66.448 0.498 RESID 85 (S): H 8.710 8.710 8.172 0.538 RESID 86 (T): N 115.389 115.389 116.932 -1.543 RESID 86 (T): HA 4.772 4.772 4.606 0.166 RESID 86 (T): CA 60.313 60.313 61.781 -1.468 RESID 86 (T): CB 69.953 69.953 71.737 -1.784 RESID 86 (T): H 8.854 8.854 8.904 -0.050 RESID 87 (D): N 124.623 124.623 123.845 0.778 RESID 87 (D): HA 5.436 5.436 5.049 0.387 RESID 87 (D): CA 53.796 53.796 52.722 1.074 RESID 87 (D): CB 42.010 42.010 43.093 -1.083 RESID 87 (D): H 7.953 7.953 8.461 -0.508 RESID 88 (F): N 123.577 123.577 122.142 1.435 RESID 88 (F): HA 4.931 4.931 5.747 -0.816 RESID 88 (F): CA 56.968 56.968 55.472 1.496 RESID 88 (F): CB 42.884 42.884 43.092 -0.208 RESID 88 (F): H 9.094 9.094 7.939 1.155 RESID 89 (K): N 126.965 126.965 123.863 3.102 RESID 89 (K): HA 5.038 5.038 4.796 0.242 RESID 89 (K): CA 53.889 53.889 55.221 -1.332 RESID 89 (K): CB 34.669 34.669 36.111 -1.442 RESID 89 (K): H 7.269 7.269 8.705 -1.436 RESID 90 (V): N 126.148 126.148 129.643 -3.495 RESID 90 (V): HA 5.011 5.011 5.355 -0.344 RESID 90 (V): CA 59.547 59.547 60.599 -1.052 RESID 90 (V): CB 30.948 30.948 33.753 -2.805 RESID 90 (V): H 9.086 9.086 8.949 0.137 RESID 91 (T): N 120.506 120.506 119.570 0.936 RESID 91 (T): HA 4.568 4.568 4.708 -0.140 RESID 91 (T): CA 59.348 59.348 59.436 -0.088 RESID 91 (T): CB 68.970 68.970 71.622 -2.652 RESID 91 (T): H 8.757 8.757 8.222 0.535 N HA C CA CB H RESID 3 (A): 0.955 -0.458 ----- -0.145 -1.666 0.379 RESID 4 (A): -1.152 0.069 ----- -0.413 -0.518 -0.254 RESID 5 (L): 2.592 1.130 ----- -0.503 -0.495 0.354 RESID 6 (V): 4.153 -0.131 ----- 0.235 -0.513 1.351 RESID 7 (S): -0.574 -0.320 ----- -1.045 -1.888 -0.162 RESID 8 (I): 2.223 -0.409 ----- -1.052 -0.743 0.166 RESID 9 (S): -0.394 -0.069 ----- -2.202 0.454 0.336 RESID 10 (V): 6.502 0.183 ----- 0.814 -0.195 0.574 RESID 11 (S): -0.920 ----- ----- ----- 0.696 0.652 RESID 12 (P): ----- 0.174 ----- -1.810 2.004 ----- RESID 13 (T): -0.942 0.232 ----- -0.956 -1.022 0.343 RESID 14 (N): 1.310 -0.485 ----- 0.333 -3.610 0.009 RESID 15 (S): -3.149 -0.065 ----- -2.194 -0.532 0.784 RESID 16 (T): -1.593 -0.246 ----- -2.514 -0.094 -0.350 RESID 17 (V): -0.757 -0.294 ----- 0.111 0.270 -0.972 RESID 18 (A): -0.630 -0.285 ----- -1.290 -0.687 -0.637 RESID 19 (K): -2.510 -0.509 ----- 0.681 -1.088 -0.157 RESID 20 (G): 4.323 ----- ----- -1.526 ----- -0.090 RESID 21 (L): -0.030 -0.025 ----- -0.962 -5.587 -0.031 RESID 22 (Q): -0.124 -0.055 ----- -0.179 -0.881 -0.016 RESID 23 (E): -4.289 -0.093 ----- -2.557 0.595 -0.337 RESID 24 (N): 2.886 -0.723 ----- -0.153 -0.101 0.747 RESID 25 (F): 4.424 -0.434 ----- 1.050 -1.983 -0.157 RESID 26 (K): -0.424 0.568 ----- -3.553 -1.206 0.558 RESID 27 (A): -2.736 0.279 ----- -2.076 -0.231 0.192 RESID 28 (T): 0.655 -0.078 ----- -0.825 -1.016 0.836 RESID 29 (G): 2.258 ----- ----- 0.510 ----- 0.370 RESID 30 (I): -0.844 -0.088 ----- -1.252 -3.638 -1.013 RESID 31 (F): -1.836 0.392 ----- -0.538 -1.779 0.023 RESID 32 (T): -6.088 0.276 ----- -1.760 -0.419 0.411 RESID 33 (D): 0.898 -0.173 ----- -2.454 -2.457 -0.932 RESID 34 (N): -4.187 -0.547 ----- 1.867 -3.395 0.777 RESID 35 (S): 1.138 0.424 ----- -4.102 1.177 -0.430 RESID 36 (N): -5.763 -2.424 ----- -2.596 -0.150 0.375 RESID 37 (S): -4.827 -0.026 ----- -0.539 -1.549 -0.434 RESID 38 (D): 1.665 0.201 ----- 0.814 -1.311 0.271 RESID 39 (I): -4.513 1.095 ----- -2.466 -0.411 0.469 RESID 40 (T): 8.248 0.252 ----- ----- -0.207 0.490 RESID 41 (D): -5.102 -1.064 ----- -0.640 -1.760 0.140 RESID 42 (Q): 0.928 0.134 ----- -0.610 2.683 0.561 RESID 43 (V): -13.680 -0.408 ----- -3.286 -2.053 -1.373 RESID 44 (T): -8.268 -0.092 ----- -0.122 -0.602 0.068 RESID 45 (W): 5.075 0.120 ----- 0.527 -0.252 2.239 RESID 46 (D): -1.070 -0.155 ----- -0.759 -0.071 0.971 RESID 47 (S): -3.876 -0.015 ----- -4.291 -0.533 -0.119 RESID 48 (S): 1.383 -0.032 ----- -0.133 -1.482 -0.077 RESID 49 (N): 2.346 0.302 ----- -1.371 -1.263 -0.325 RESID 50 (T): 6.806 -0.020 ----- -0.191 -2.040 0.750 RESID 51 (D): -1.539 -0.305 ----- -0.542 -3.236 0.137 RESID 52 (I): -0.205 -0.512 ----- 0.487 -0.630 -0.726 RESID 53 (L): -5.585 -0.415 ----- -0.655 0.577 -0.298 RESID 54 (S): 4.076 0.006 ----- -2.679 -2.411 -0.135 RESID 55 (I): -0.573 0.413 ----- -1.393 1.238 0.654 RESID 56 (S): -3.120 0.173 ----- 0.037 -2.112 -0.038 RESID 57 (N): 1.567 0.135 ----- -1.144 0.301 0.405 RESID 58 (A): -2.437 -0.229 ----- -1.366 -0.558 0.158 RESID 59 (S): -1.907 0.531 ----- -0.696 -0.743 0.104 RESID 60 (D): -0.593 -0.021 ----- -1.324 -1.853 0.927 RESID 61 (S): 0.469 0.518 ----- -2.941 -0.623 -0.083 RESID 62 (H): 4.213 -0.510 ----- 2.010 -2.433 1.025 RESID 63 (G): 5.475 ----- ----- -0.237 ----- 0.347 RESID 64 (L): -5.731 -0.769 ----- 0.381 -4.590 0.122 RESID 65 (A): -17.191 0.635 ----- -1.095 1.085 1.069 RESID 66 (S): -4.916 0.022 ----- -0.944 -0.357 0.219 RESID 67 (T): -7.428 -0.348 ----- -1.168 -2.011 -0.350 RESID 68 (L): -2.146 -0.361 ----- 0.581 1.390 -0.109 RESID 69 (N): -1.405 -0.380 ----- -0.143 1.004 0.336 RESID 70 (Q): -2.709 -0.801 ----- 0.075 0.808 -0.430 RESID 71 (G): -0.687 ----- ----- -0.936 ----- 0.865 RESID 72 (N): 0.141 0.528 ----- -0.579 -1.052 0.011 RESID 73 (V): -3.358 0.305 ----- -0.524 0.372 1.049 RESID 74 (K): 0.582 0.539 ----- -1.030 -0.265 0.346 RESID 75 (V): 1.192 -0.357 ----- 0.438 -2.456 0.507 RESID 76 (T): -4.217 0.369 ----- -1.075 -0.311 -0.396 RESID 77 (A): -1.583 -1.198 ----- -1.436 -2.095 0.329 RESID 78 (S): -4.007 0.447 ----- -0.966 -0.219 -0.083 RESID 79 (I): -5.142 -0.341 ----- 0.884 -2.008 0.420 RESID 80 (G): 0.918 ----- ----- -0.774 ----- 0.023 RESID 81 (G): -0.544 ----- ----- -0.851 ----- 0.632 RESID 82 (I): 2.166 -0.178 ----- -0.680 -2.173 0.148 RESID 83 (Q): 1.135 0.833 ----- -1.360 -0.183 0.154 RESID 84 (G): 4.515 ----- ----- -0.543 ----- -0.028 RESID 85 (S): -0.865 0.940 ----- -1.204 0.498 0.538 RESID 86 (T): -1.543 0.166 ----- -1.468 -1.784 -0.050 RESID 87 (D): 0.778 0.387 ----- 1.074 -1.083 -0.508 RESID 88 (F): 1.435 -0.816 ----- 1.496 -0.208 1.155 RESID 89 (K): 3.102 0.242 ----- -1.332 -1.442 -1.436 RESID 90 (V): -3.495 -0.344 ----- -1.052 -2.805 0.137 RESID 91 (T): 0.936 -0.140 ----- -0.088 -2.652 0.535 DATA CS_STAT_INFO N RMS: 4.040 ppm Count: 88 Average Difference: 0.792 +/- 3.984 ppm DATA CS_STAT_INFO HA RMS: 0.542 ppm Count: 94 Average Difference: 0.086 +/- 0.538 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.465 ppm Count: 88 Average Difference: 0.824 +/- 1.218 ppm DATA CS_STAT_INFO CB RMS: 1.694 ppm Count: 83 Average Difference: 0.939 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 88 Average Difference: -0.171 +/- 0.583 ppm