For BMRB entry 25810: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID -9 (H): CB 30.577 30.577 30.072 0.505 RESID -7 (G): N 108.818 108.818 108.394 0.424 RESID -7 (G): CA 45.184 45.184 44.661 0.522 RESID -7 (G): H 8.330 8.330 8.784 -0.454 RESID 0 (D): N 115.716 115.716 114.274 1.442 RESID 0 (D): HA 4.488 4.488 4.671 -0.183 RESID 0 (D): CA 58.683 58.683 57.822 0.861 RESID 0 (D): CB 63.996 63.996 64.181 -0.185 RESID 0 (D): H 8.155 8.155 7.666 0.489 RESID 1 (M): N 121.815 121.815 117.896 3.919 RESID 1 (M): HA 4.450 4.450 4.178 0.272 RESID 1 (M): CA 55.996 55.996 56.805 -0.809 RESID 1 (M): CB 32.334 32.334 31.782 0.552 RESID 1 (M): H 8.553 8.553 8.299 0.254 RESID 2 (D): N 119.828 119.828 119.003 0.825 RESID 2 (D): HA 4.481 4.481 4.514 -0.033 RESID 2 (D): CA 56.123 56.123 57.555 -1.432 RESID 2 (D): CB 41.111 41.111 39.849 1.262 RESID 3 (D): N 119.912 119.912 119.573 0.339 RESID 3 (D): HA 4.476 4.476 4.379 0.097 RESID 3 (D): CA 56.220 56.220 56.994 -0.774 RESID 3 (D): CB 40.942 40.942 39.538 1.404 RESID 3 (D): H 8.098 8.098 8.920 -0.822 RESID 4 (I): N 120.617 120.617 121.295 -0.678 RESID 4 (I): HA 3.847 3.847 3.560 0.287 RESID 4 (I): CA 63.837 63.837 64.566 -0.729 RESID 4 (I): CB 37.788 37.788 37.673 0.115 RESID 4 (I): H 7.897 7.897 7.066 0.831 RESID 5 (Y): N 121.116 121.116 118.681 2.435 RESID 5 (Y): HA 4.308 4.308 4.024 0.284 RESID 5 (Y): CA 60.251 60.251 61.727 -1.476 RESID 5 (Y): CB 37.589 37.589 37.717 -0.128 RESID 5 (Y): H 7.961 7.961 7.585 0.376 RESID 6 (K): N 120.005 120.005 118.859 1.146 RESID 6 (K): HA 3.923 3.923 3.936 -0.013 RESID 6 (K): CA 59.544 59.544 59.080 0.464 RESID 6 (K): CB 32.355 32.355 31.948 0.407 RESID 6 (K): H 8.008 8.008 8.503 -0.495 RESID 7 (A): N 120.589 120.589 121.110 -0.521 RESID 7 (A): HA 4.154 4.154 3.974 0.180 RESID 7 (A): CA 54.517 54.517 55.019 -0.502 RESID 7 (A): CB 18.086 18.086 18.102 -0.016 RESID 7 (A): H 7.816 7.816 8.174 -0.358 RESID 8 (A): N 120.065 120.065 121.345 -1.280 RESID 8 (A): HA 4.154 4.154 3.945 0.209 RESID 8 (A): CA 54.698 54.698 55.031 -0.333 RESID 8 (A): CB 18.483 18.483 18.100 0.383 RESID 8 (A): H 7.622 7.622 7.727 -0.105 RESID 9 (V): N 118.101 118.101 118.605 -0.504 RESID 9 (V): HA 3.559 3.559 3.826 -0.267 RESID 9 (V): CA 66.034 66.034 66.487 -0.453 RESID 9 (V): CB 31.682 31.682 31.212 0.470 RESID 9 (V): H 7.974 7.974 8.035 -0.061 RESID 10 (E): N 118.217 118.217 118.005 0.212 RESID 10 (E): HA 4.127 4.127 4.050 0.077 RESID 10 (E): CA 58.269 58.269 58.930 -0.661 RESID 10 (E): CB 29.564 29.564 29.395 0.169 RESID 10 (E): H 7.682 7.682 7.932 -0.250 RESID 11 (Q): N 114.903 114.903 115.869 -0.966 RESID 11 (Q): HA 4.323 4.323 4.300 0.023 RESID 11 (Q): CA 55.652 55.652 56.569 -0.917 RESID 11 (Q): CB 29.447 29.447 30.130 -0.683 RESID 11 (Q): H 7.404 7.404 7.772 -0.368 RESID 12 (L): N 120.467 120.467 121.064 -0.597 RESID 12 (L): HA 4.582 4.582 4.604 -0.022 RESID 12 (L): CA 54.997 54.997 53.739 1.258 RESID 12 (L): CB 43.566 43.566 43.177 0.389 RESID 12 (L): H 7.354 7.354 8.279 -0.925 RESID 13 (T): N 113.431 113.431 114.394 -0.963 RESID 13 (T): HA 4.462 4.462 4.473 -0.011 RESID 13 (T): CA 60.759 60.759 60.297 0.462 RESID 13 (T): CB 71.101 71.101 70.328 0.773 RESID 13 (T): H 8.844 8.844 8.446 0.398 RESID 14 (E): N 121.790 121.790 121.230 0.560 RESID 14 (E): HA 3.963 3.963 4.043 -0.080 RESID 14 (E): CA 59.874 59.874 60.493 -0.619 RESID 14 (E): CB 29.318 29.318 29.048 0.270 RESID 14 (E): H 9.013 9.013 8.952 0.061 RESID 15 (E): N 117.495 117.495 118.491 -0.996 RESID 15 (E): HA 4.060 4.060 4.127 -0.067 RESID 15 (E): CA 60.332 60.332 59.267 1.065 RESID 15 (E): CB 29.176 29.176 29.342 -0.166 RESID 15 (E): H 8.653 8.653 8.560 0.093 RESID 16 (Q): N 119.205 119.205 119.287 -0.082 RESID 16 (Q): HA 3.857 3.857 4.140 -0.283 RESID 16 (Q): CA 58.948 58.948 58.344 0.604 RESID 16 (Q): CB 29.731 29.731 28.459 1.272 RESID 16 (Q): H 7.839 7.839 7.758 0.081 RESID 17 (K): N 119.027 119.027 119.906 -0.879 RESID 17 (K): HA 4.024 4.024 3.988 0.036 RESID 17 (K): CA 61.688 61.688 59.932 1.756 RESID 17 (K): CB 32.056 32.056 32.291 -0.235 RESID 17 (K): H 8.539 8.539 8.373 0.166 RESID 18 (N): N 117.428 117.428 117.814 -0.386 RESID 18 (N): HA 4.562 4.562 4.455 0.107 RESID 18 (N): CA 56.173 56.173 56.611 -0.438 RESID 18 (N): CB 37.804 37.804 38.418 -0.614 RESID 18 (N): H 8.552 8.552 7.972 0.580 RESID 19 (E): N 123.611 123.611 121.032 2.579 RESID 19 (E): HA 4.205 4.205 4.112 0.093 RESID 19 (E): CA 59.798 59.798 58.960 0.838 RESID 19 (E): CB 29.406 29.406 29.432 -0.026 RESID 19 (E): H 8.012 8.012 7.768 0.244 RESID 20 (F): N 117.357 117.357 121.040 -3.683 RESID 20 (F): HA 4.854 4.854 4.139 0.715 RESID 20 (F): CA 60.733 60.733 61.697 -0.964 RESID 20 (F): CB 38.322 38.322 39.107 -0.785 RESID 20 (F): H 8.320 8.320 8.379 -0.059 RESID 21 (K): N 122.064 122.064 118.757 3.307 RESID 21 (K): HA 4.025 4.025 3.772 0.253 RESID 21 (K): CA 58.674 58.674 59.745 -1.071 RESID 21 (K): CB 31.684 31.684 32.222 -0.538 RESID 21 (K): H 8.864 8.864 8.024 0.840 RESID 22 (A): N 121.827 121.827 121.716 0.111 RESID 22 (A): HA 4.213 4.213 4.133 0.080 RESID 22 (A): CB 17.731 17.731 18.330 -0.599 RESID 22 (A): H 8.009 8.009 7.590 0.419 RESID 23 (A): N 119.945 119.945 121.522 -1.577 RESID 23 (A): HA 4.129 4.129 4.075 0.054 RESID 23 (A): CA 55.339 55.339 55.070 0.269 RESID 23 (A): CB 18.986 18.986 18.444 0.542 RESID 23 (A): H 8.178 8.178 7.858 0.320 RESID 24 (F): N 121.275 121.275 118.887 2.388 RESID 24 (F): HA 3.538 3.538 3.826 -0.288 RESID 24 (F): CA 62.413 62.413 61.244 1.169 RESID 24 (F): CB 39.741 39.741 38.838 0.903 RESID 24 (F): H 8.925 8.925 8.037 0.888 RESID 25 (D): N 117.407 117.407 120.033 -2.626 RESID 25 (D): HA 4.264 4.264 4.159 0.105 RESID 25 (D): CA 57.014 57.014 57.613 -0.599 RESID 25 (D): CB 39.897 39.897 40.211 -0.314 RESID 25 (D): H 8.714 8.714 8.197 0.517 RESID 26 (I): N 119.320 119.320 119.800 -0.480 RESID 26 (I): HA 3.817 3.817 3.668 0.149 RESID 26 (I): CA 63.414 63.414 64.906 -1.492 RESID 26 (I): CB 37.442 37.442 38.101 -0.659 RESID 26 (I): H 7.337 7.337 7.486 -0.149 RESID 27 (F): N 123.734 123.734 117.913 5.821 RESID 27 (F): CA 60.576 60.576 61.137 -0.561 RESID 27 (F): CB 40.618 40.618 38.453 2.165 RESID 27 (F): H 8.139 8.139 7.959 0.180 RESID 28 (V): N 105.007 105.007 117.739 -12.732 RESID 28 (V): HA 4.083 4.083 3.568 0.515 RESID 28 (V): CA 61.156 61.156 63.495 -2.339 RESID 28 (V): CB 31.392 31.392 31.325 0.067 RESID 28 (V): H 7.505 7.505 7.687 -0.182 RESID 29 (L): N 126.175 126.175 120.313 5.862 RESID 29 (L): HA 4.095 4.095 4.006 0.089 RESID 29 (L): CA 57.496 57.496 56.246 1.250 RESID 29 (L): CB 41.575 41.575 41.958 -0.383 RESID 29 (L): H 7.274 7.274 7.324 -0.050 RESID 30 (G): N 113.173 113.173 109.767 3.406 RESID 30 (G): CA 45.540 45.540 44.757 0.783 RESID 30 (G): H 8.950 8.950 8.485 0.465 RESID 31 (A): N 124.109 124.109 122.869 1.240 RESID 31 (A): HA 4.457 4.457 4.148 0.309 RESID 31 (A): CA 52.228 52.228 52.344 -0.117 RESID 31 (A): CB 19.922 19.922 19.202 0.720 RESID 31 (A): H 8.131 8.131 7.407 0.724 RESID 32 (E): N 124.956 124.956 123.920 1.036 RESID 32 (E): HA 4.100 4.100 4.083 0.017 RESID 32 (E): CA 59.093 59.093 58.900 0.193 RESID 32 (E): CB 29.886 29.886 29.975 -0.089 RESID 32 (E): H 9.204 9.204 9.002 0.202 RESID 33 (D): N 115.544 115.544 116.972 -1.428 RESID 33 (D): HA 4.765 4.765 4.646 0.119 RESID 33 (D): CA 53.071 53.071 53.778 -0.707 RESID 33 (D): CB 41.383 41.383 40.670 0.713 RESID 33 (D): H 8.156 8.156 8.222 -0.066 RESID 34 (G): N 105.580 105.580 108.251 -2.671 RESID 34 (G): CA 46.739 46.739 45.025 1.714 RESID 34 (G): H 7.582 7.582 8.283 -0.701 RESID 35 (S): N 113.292 113.292 116.075 -2.783 RESID 35 (S): HA 4.960 4.960 4.830 0.130 RESID 35 (S): CA 57.390 57.390 57.496 -0.106 RESID 35 (S): CB 66.240 66.240 66.336 -0.096 RESID 35 (S): H 7.584 7.584 8.542 -0.958 RESID 36 (I): N 119.513 119.513 122.203 -2.690 RESID 36 (I): HA 3.763 3.763 3.896 -0.133 RESID 36 (I): CA 63.288 63.288 63.183 0.105 RESID 36 (I): CB 39.605 39.605 38.741 0.864 RESID 36 (I): H 9.028 9.028 8.807 0.221 RESID 37 (S): N 126.146 126.146 120.529 5.617 RESID 37 (S): HA 5.198 5.198 4.765 0.433 RESID 37 (S): CA 57.010 57.010 56.548 0.462 RESID 37 (S): CB 67.563 67.563 65.461 2.102 RESID 37 (S): H 9.571 9.571 8.352 1.219 RESID 38 (T): N 111.059 111.059 115.924 -4.865 RESID 38 (T): HA 4.514 4.514 4.164 0.350 RESID 38 (T): CA 66.653 66.653 65.940 0.713 RESID 38 (T): CB 68.362 68.362 68.820 -0.458 RESID 38 (T): H 8.794 8.794 8.704 0.090 RESID 39 (K): N 123.369 123.369 120.869 2.500 RESID 39 (K): HA 4.056 4.056 4.077 -0.021 RESID 39 (K): CA 59.766 59.766 59.364 0.402 RESID 39 (K): CB 32.203 32.203 31.743 0.460 RESID 39 (K): H 8.044 8.044 8.320 -0.276 RESID 40 (E): N 119.970 119.970 120.289 -0.319 RESID 40 (E): HA 4.174 4.174 3.983 0.191 RESID 40 (E): CA 61.272 61.272 59.107 2.165 RESID 40 (E): CB 30.192 30.192 28.898 1.294 RESID 40 (E): H 7.714 7.714 8.201 -0.487 RESID 41 (L): N 119.088 119.088 119.934 -0.846 RESID 41 (L): HA 4.249 4.249 4.222 0.027 RESID 41 (L): CA 57.871 57.871 57.677 0.194 RESID 41 (L): CB 42.236 42.236 41.911 0.325 RESID 41 (L): H 8.375 8.375 8.134 0.241 RESID 42 (G): N 106.311 106.311 106.233 0.078 RESID 42 (G): CA 48.231 48.231 46.989 1.242 RESID 42 (G): H 8.581 8.581 8.591 -0.010 RESID 43 (K): N 120.717 120.717 122.827 -2.110 RESID 43 (K): HA 3.971 3.971 3.991 -0.020 RESID 43 (K): CA 60.040 60.040 59.390 0.650 RESID 43 (K): CB 32.393 32.393 32.319 0.074 RESID 43 (K): H 7.293 7.293 7.741 -0.448 RESID 44 (V): N 119.884 119.884 119.423 0.461 RESID 44 (V): HA 3.641 3.641 3.654 -0.013 RESID 44 (V): CA 66.444 66.444 65.560 0.884 RESID 44 (V): CB 32.056 32.056 31.814 0.242 RESID 44 (V): H 7.560 7.560 7.422 0.138 RESID 45 (M): N 117.256 117.256 118.744 -1.488 RESID 45 (M): HA 4.179 4.179 4.188 -0.009 RESID 45 (M): CA 57.934 57.934 57.880 0.054 RESID 45 (M): CB 31.407 31.407 31.339 0.068 RESID 45 (M): H 8.575 8.575 7.626 0.949 RESID 46 (R): N 118.652 118.652 119.398 -0.746 RESID 46 (R): HA 4.594 4.594 4.330 0.264 RESID 46 (R): CA 59.423 59.423 59.072 0.351 RESID 46 (R): CB 29.860 29.860 30.096 -0.236 RESID 46 (R): H 8.080 8.080 8.214 -0.134 RESID 47 (M): N 122.632 122.632 120.573 2.059 RESID 47 (M): HA 4.179 4.179 4.176 0.003 RESID 47 (M): CA 59.178 59.178 58.467 0.711 RESID 47 (M): CB 32.669 32.669 32.549 0.120 RESID 47 (M): H 7.864 7.864 7.547 0.317 RESID 48 (L): N 117.884 117.884 116.359 1.525 RESID 48 (L): HA 4.362 4.362 4.191 0.171 RESID 48 (L): CA 54.538 54.538 55.378 -0.840 RESID 48 (L): CB 41.818 41.818 42.315 -0.496 RESID 48 (L): H 7.485 7.485 7.721 -0.236 RESID 49 (G): N 107.912 107.912 105.696 2.216 RESID 49 (G): CA 45.963 45.963 44.606 1.357 RESID 49 (G): H 7.884 7.884 7.639 0.245 RESID 50 (Q): N 117.606 117.606 119.760 -2.154 RESID 50 (Q): HA 4.501 4.501 4.459 0.042 RESID 50 (Q): CA 53.392 53.392 54.655 -1.263 RESID 50 (Q): CB 30.773 30.773 30.699 0.074 RESID 50 (Q): H 8.096 8.096 8.192 -0.096 RESID 51 (N): N 116.663 116.663 120.337 -3.674 RESID 51 (N): HA 5.122 5.122 5.051 0.071 RESID 51 (N): CA 51.230 51.230 50.148 1.082 RESID 51 (N): CB 39.146 39.146 39.566 -0.420 RESID 51 (N): H 8.693 8.693 8.670 0.023 RESID 52 (P): HA 4.689 4.689 4.688 0.001 RESID 53 (T): N 113.865 113.865 112.933 0.932 RESID 53 (T): H 8.985 8.985 8.055 0.930 RESID 54 (P): HA 4.186 4.186 4.176 0.010 RESID 54 (P): CA 66.262 66.262 65.875 0.387 RESID 54 (P): CB 31.890 31.890 31.741 0.149 RESID 55 (E): N 117.475 117.475 117.122 0.353 RESID 55 (E): HA 4.044 4.044 4.087 -0.043 RESID 55 (E): CA 60.615 60.615 60.016 0.599 RESID 55 (E): CB 28.735 28.735 28.864 -0.129 RESID 55 (E): H 8.785 8.785 8.966 -0.181 RESID 56 (E): N 121.699 121.699 120.086 1.613 RESID 56 (E): HA 4.024 4.024 4.113 -0.089 RESID 56 (E): CA 59.255 59.255 59.255 -0.000 RESID 56 (E): CB 30.096 30.096 29.649 0.447 RESID 56 (E): H 7.815 7.815 7.508 0.307 RESID 57 (L): N 118.421 118.421 120.009 -1.588 RESID 57 (L): HA 4.013 4.013 4.030 -0.017 RESID 57 (L): CA 56.562 56.562 57.805 -1.243 RESID 57 (L): CB 42.732 42.732 41.655 1.077 RESID 57 (L): H 8.246 8.246 7.808 0.438 RESID 58 (Q): N 118.349 118.349 119.742 -1.393 RESID 58 (Q): HA 3.697 3.697 3.919 -0.222 RESID 58 (Q): CA 58.337 58.337 59.455 -1.118 RESID 58 (Q): CB 28.568 28.568 28.739 -0.171 RESID 58 (Q): H 8.003 8.003 8.264 -0.261 RESID 59 (E): N 119.049 119.049 119.803 -0.754 RESID 59 (E): HA 4.097 4.097 4.061 0.036 RESID 59 (E): CA 59.641 59.641 59.335 0.306 RESID 59 (E): CB 29.621 29.621 29.572 0.049 RESID 59 (E): H 7.979 7.979 8.194 -0.215 RESID 60 (M): N 117.492 117.492 118.524 -1.032 RESID 60 (M): HA 4.083 4.083 4.177 -0.094 RESID 60 (M): CA 59.764 59.764 58.389 1.375 RESID 60 (M): CB 34.533 34.533 32.200 2.333 RESID 60 (M): H 7.776 7.776 7.925 -0.149 RESID 61 (I): N 118.035 118.035 121.086 -3.051 RESID 61 (I): HA 3.717 3.717 3.605 0.112 RESID 61 (I): CA 63.113 63.113 65.771 -2.658 RESID 61 (I): CB 36.290 36.290 37.603 -1.313 RESID 61 (I): H 7.564 7.564 8.145 -0.581 RESID 62 (D): N 119.355 119.355 119.887 -0.532 RESID 62 (D): HA 4.347 4.347 4.548 -0.201 RESID 62 (D): CA 57.676 57.676 57.265 0.411 RESID 62 (D): CB 40.352 40.352 40.180 0.172 RESID 62 (D): H 8.801 8.801 8.141 0.660 RESID 63 (E): N 116.439 116.439 120.474 -4.035 RESID 63 (E): HA 4.063 4.063 4.131 -0.068 RESID 63 (E): CA 58.821 58.821 58.807 0.014 RESID 63 (E): CB 30.124 30.124 29.718 0.406 RESID 63 (E): H 7.702 7.702 8.242 -0.540 RESID 64 (V): N 112.796 112.796 117.793 -4.997 RESID 64 (V): HA 4.194 4.194 3.987 0.207 RESID 64 (V): CA 61.611 61.611 63.287 -1.676 RESID 64 (V): CB 32.664 32.664 32.323 0.341 RESID 64 (V): H 7.151 7.151 7.920 -0.769 RESID 65 (D): N 121.138 121.138 119.920 1.218 RESID 65 (D): HA 4.510 4.510 4.550 -0.040 RESID 65 (D): CA 53.565 53.565 55.468 -1.903 RESID 65 (D): CB 41.017 41.017 41.483 -0.466 RESID 65 (D): H 7.866 7.866 7.783 0.083 RESID 66 (E): N 128.324 128.324 123.861 4.463 RESID 66 (E): HA 4.194 4.194 4.087 0.107 RESID 66 (E): CA 58.452 58.452 58.825 -0.373 RESID 66 (E): CB 31.113 31.113 30.175 0.938 RESID 66 (E): H 8.187 8.187 8.743 -0.556 RESID 67 (D): N 114.662 114.662 116.095 -1.433 RESID 67 (D): HA 4.690 4.690 4.637 0.053 RESID 67 (D): CA 52.760 52.760 53.401 -0.642 RESID 67 (D): CB 40.354 40.354 40.727 -0.373 RESID 67 (D): H 8.111 8.111 8.137 -0.026 RESID 68 (G): N 109.084 109.084 108.301 0.783 RESID 68 (G): CA 47.136 47.136 45.747 1.389 RESID 68 (G): H 7.771 7.771 7.960 -0.189 RESID 69 (S): N 117.283 117.283 115.275 2.008 RESID 69 (S): HA 4.217 4.217 4.239 -0.022 RESID 69 (S): CA 60.270 60.270 60.053 0.217 RESID 69 (S): CB 64.648 64.648 63.780 0.868 RESID 69 (S): H 8.632 8.632 8.506 0.126 RESID 70 (G): N 116.242 116.242 110.262 5.980 RESID 70 (G): CA 45.488 45.488 45.286 0.202 RESID 70 (G): H 10.710 10.710 7.931 2.779 RESID 71 (T): N 106.843 106.843 116.381 -9.538 RESID 71 (T): HA 4.941 4.941 4.683 0.258 RESID 71 (T): CA 58.422 58.422 61.768 -3.346 RESID 71 (T): CB 73.822 73.822 72.116 1.706 RESID 71 (T): H 7.551 7.551 7.637 -0.086 RESID 72 (V): N 127.231 127.231 127.285 -0.054 RESID 72 (V): HA 5.074 5.074 4.694 0.380 RESID 72 (V): CA 61.797 61.797 61.945 -0.148 RESID 72 (V): CB 33.925 33.925 32.544 1.381 RESID 72 (V): H 9.690 9.690 8.798 0.892 RESID 73 (D): N 129.232 129.232 125.858 3.374 RESID 73 (D): HA 5.092 5.092 4.930 0.162 RESID 73 (D): CA 52.381 52.381 52.669 -0.288 RESID 73 (D): CB 42.040 42.040 42.347 -0.307 RESID 73 (D): H 8.828 8.828 8.386 0.442 RESID 74 (F): N 118.313 118.313 119.380 -1.067 RESID 74 (F): HA 3.281 3.281 4.128 -0.847 RESID 74 (F): CA 61.369 61.369 61.933 -0.564 RESID 74 (F): CB 38.590 38.590 39.398 -0.808 RESID 74 (F): H 8.496 8.496 9.012 -0.516 RESID 75 (D): N 117.592 117.592 119.744 -2.152 RESID 75 (D): HA 3.924 3.924 3.869 0.055 RESID 75 (D): CA 57.857 57.857 57.681 0.176 RESID 75 (D): CB 39.984 39.984 40.570 -0.586 RESID 75 (D): H 7.708 7.708 8.631 -0.923 RESID 76 (E): N 120.100 120.100 119.717 0.383 RESID 76 (E): HA 3.919 3.919 3.971 -0.052 RESID 76 (E): CA 58.410 58.410 58.974 -0.563 RESID 76 (E): CB 30.227 30.227 29.748 0.479 RESID 76 (E): H 8.267 8.267 9.215 -0.948 RESID 77 (F): N 122.101 122.101 121.507 0.594 RESID 77 (F): HA 3.691 3.691 4.267 -0.576 RESID 77 (F): CA 60.916 60.916 61.487 -0.571 RESID 77 (F): CB 40.070 40.070 39.436 0.634 RESID 77 (F): H 8.760 8.760 8.777 -0.017 RESID 78 (L): N 120.110 120.110 120.094 0.016 RESID 78 (L): HA 3.227 3.227 3.767 -0.540 RESID 78 (L): CA 58.115 58.115 58.154 -0.039 RESID 78 (L): CB 41.610 41.610 41.680 -0.070 RESID 78 (L): H 8.404 8.404 8.200 0.204 RESID 79 (V): N 116.259 116.259 115.352 0.907 RESID 79 (V): HA 3.207 3.207 3.421 -0.214 RESID 79 (V): CA 66.629 66.629 66.212 0.417 RESID 79 (V): CB 31.437 31.437 31.388 0.049 RESID 79 (V): H 7.132 7.132 7.488 -0.356 RESID 80 (M): N 118.429 118.429 119.794 -1.365 RESID 80 (M): HA 3.810 3.810 3.952 -0.142 RESID 80 (M): CA 57.828 57.828 58.749 -0.921 RESID 80 (M): CB 31.114 31.114 32.496 -1.382 RESID 80 (M): H 7.191 7.191 7.620 -0.429 RESID 81 (M): H 8.104 8.104 7.506 0.598 RESID 86 (K): N 118.058 118.058 121.934 -3.876 RESID 86 (K): HA 4.300 4.300 4.040 0.260 RESID 86 (K): CA 57.398 57.398 58.948 -1.550 RESID 86 (K): CB 32.846 32.846 32.585 0.261 RESID 86 (K): H 7.750 7.750 8.090 -0.340 RESID 87 (D): N 120.199 120.199 121.353 -1.154 RESID 87 (D): HA 4.658 4.658 4.344 0.314 RESID 87 (D): CA 55.117 55.117 57.370 -2.253 RESID 87 (D): CB 41.376 41.376 40.396 0.980 RESID 87 (D): H 8.102 8.102 8.456 -0.354 RESID 88 (D): N 121.497 121.497 117.810 3.687 RESID 88 (D): HA 4.690 4.690 4.348 0.342 RESID 88 (D): CA 54.666 54.666 56.834 -2.168 RESID 88 (D): CB 41.157 41.157 40.407 0.750 RESID 88 (D): H 8.363 8.363 8.416 -0.053 RESID 89 (S): N 115.602 115.602 113.802 1.800 RESID 89 (S): HA 4.347 4.347 4.129 0.218 RESID 89 (S): CA 59.571 59.571 61.091 -1.520 RESID 89 (S): CB 63.999 63.999 63.476 0.523 RESID 89 (S): H 8.251 8.251 7.567 0.684 RESID 90 (E): N 121.265 121.265 119.363 1.902 RESID 90 (E): HA 4.230 4.230 4.016 0.214 RESID 90 (E): CA 57.052 57.052 58.291 -1.239 RESID 90 (E): CB 29.810 29.810 30.158 -0.348 RESID 90 (E): H 8.331 8.331 8.057 0.274 RESID 91 (N): N 118.544 118.544 117.742 0.802 RESID 91 (N): HA 4.655 4.655 4.673 -0.018 RESID 91 (N): CA 53.461 53.461 53.310 0.151 RESID 91 (N): CB 39.208 39.208 37.815 1.393 RESID 91 (N): H 8.131 8.131 7.982 0.149 RESID 95 (Q): HA 3.993 3.993 4.258 -0.265 RESID 95 (Q): CA 56.411 56.411 55.879 0.532 RESID 95 (Q): CB 29.282 29.282 28.727 0.555 RESID 96 (G): N 109.372 109.372 110.071 -0.699 RESID 96 (G): CA 45.688 45.688 44.774 0.914 RESID 96 (G): H 8.110 8.110 8.227 -0.117 RESID 97 (R): N 120.154 120.154 118.710 1.444 RESID 97 (R): HA 4.467 4.467 4.491 -0.024 RESID 97 (R): CA 55.566 55.566 54.702 0.864 RESID 97 (R): CB 31.505 31.505 32.544 -1.039 RESID 97 (R): H 7.966 7.966 8.322 -0.356 RESID 99 (V): HA 4.142 4.142 4.175 -0.033 RESID 99 (V): CA 62.039 62.039 61.766 0.273 RESID 99 (V): CB 30.875 30.875 32.097 -1.222 RESID 100 (R): N 125.661 125.661 124.147 1.514 RESID 100 (R): HA 4.501 4.501 3.981 0.520 RESID 100 (R): CA 55.557 55.557 58.403 -2.845 RESID 100 (R): H 8.379 8.379 8.515 -0.136 RESID 102 (S): HA 4.356 4.356 4.669 -0.313 RESID 102 (S): CA 57.361 57.361 57.493 -0.132 RESID 102 (S): CB 65.237 65.237 64.723 0.514 RESID 103 (A): N 125.468 125.468 127.176 -1.708 RESID 103 (A): HA 4.011 4.011 4.038 -0.027 RESID 103 (A): CA 55.985 55.985 55.133 0.852 RESID 103 (A): CB 18.593 18.593 18.229 0.364 RESID 103 (A): H 9.148 9.148 8.898 0.250 RESID 104 (D): N 115.217 115.217 119.756 -4.539 RESID 104 (D): HA 4.308 4.308 4.488 -0.180 RESID 104 (D): CA 57.307 57.307 56.652 0.655 RESID 104 (D): CB 40.978 40.978 40.364 0.614 RESID 104 (D): H 8.517 8.517 8.621 -0.104 RESID 105 (A): N 122.884 122.884 122.860 0.024 RESID 105 (A): HA 4.080 4.080 4.331 -0.251 RESID 105 (A): CA 55.104 55.104 54.930 0.174 RESID 105 (A): CB 18.337 18.337 18.548 -0.211 RESID 105 (A): H 7.953 7.953 8.132 -0.179 RESID 106 (M): N 118.710 118.710 118.804 -0.094 RESID 106 (M): HA 3.987 3.987 4.106 -0.119 RESID 106 (M): CA 59.704 59.704 58.942 0.762 RESID 106 (M): CB 33.450 33.450 32.824 0.626 RESID 106 (M): H 8.186 8.186 7.936 0.250 RESID 107 (M): N 116.864 116.864 119.899 -3.035 RESID 107 (M): HA 4.446 4.446 4.012 0.434 RESID 107 (M): CA 57.649 57.649 59.587 -1.938 RESID 107 (M): CB 31.359 31.359 32.618 -1.259 RESID 107 (M): H 8.483 8.483 8.234 0.249 RESID 108 (Q): N 117.959 117.959 118.358 -0.399 RESID 108 (Q): HA 4.009 4.009 3.943 0.066 RESID 108 (Q): CA 58.986 58.986 58.923 0.063 RESID 108 (Q): CB 28.520 28.520 28.627 -0.107 RESID 108 (Q): H 8.359 8.359 8.326 0.033 RESID 109 (A): N 121.657 121.657 122.779 -1.122 RESID 109 (A): HA 4.139 4.139 4.113 0.026 RESID 109 (A): CA 54.765 54.765 54.858 -0.093 RESID 109 (A): CB 18.439 18.439 18.356 0.083 RESID 109 (A): H 7.855 7.855 7.845 0.010 RESID 110 (L): N 116.183 116.183 117.568 -1.385 RESID 110 (L): HA 4.125 4.125 4.005 0.120 RESID 110 (L): CA 57.432 57.432 56.983 0.449 RESID 110 (L): CB 42.632 42.632 42.047 0.585 RESID 110 (L): H 7.933 7.933 7.722 0.211 RESID 111 (L): CA 55.610 55.610 55.867 -0.257 RESID 111 (L): CB 42.892 42.892 42.507 0.385 RESID 112 (G): N 109.198 109.198 106.811 2.387 RESID 112 (G): CA 46.067 46.067 45.154 0.913 RESID 112 (G): H 7.928 7.928 7.782 0.146 RESID 113 (A): N 124.374 124.374 124.295 0.079 RESID 113 (A): HA 4.263 4.263 4.393 -0.130 RESID 113 (A): CA 53.404 53.404 52.005 1.399 RESID 113 (A): CB 18.713 18.713 19.430 -0.717 RESID 113 (A): H 8.211 8.211 8.196 0.015 RESID 114 (R): N 117.947 117.947 122.124 -4.177 RESID 114 (R): HA 4.247 4.247 4.173 0.074 RESID 114 (R): CA 56.568 56.568 56.444 0.124 RESID 114 (R): CB 30.389 30.389 30.648 -0.259 RESID 114 (R): H 7.974 7.974 8.432 -0.458 RESID 115 (A): N 123.079 123.079 128.262 -5.183 RESID 115 (A): HA 4.216 4.216 4.621 -0.405 RESID 115 (A): CA 52.783 52.783 51.892 0.890 RESID 115 (A): CB 18.915 18.915 20.567 -1.652 RESID 115 (A): H 7.969 7.969 8.481 -0.512 RESID 116 (K): N 120.562 120.562 122.976 -2.414 RESID 116 (K): HA 4.239 4.239 4.463 -0.224 RESID 116 (K): CA 57.421 57.421 56.139 1.282 RESID 116 (K): CB 33.373 33.373 33.122 0.251 RESID 116 (K): H 8.310 8.310 8.615 -0.305 RESID 117 (E): N 121.115 121.115 121.518 -0.403 RESID 117 (E): HA 4.259 4.259 4.071 0.188 RESID 117 (E): CA 57.347 57.347 58.123 -0.776 RESID 117 (E): CB 30.037 30.037 29.117 0.920 RESID 117 (E): H 8.646 8.646 8.879 -0.233 RESID 118 (S): N 115.616 115.616 114.849 0.767 RESID 118 (S): HA 4.322 4.322 4.262 0.060 RESID 118 (S): CA 59.082 59.082 60.577 -1.495 RESID 118 (S): CB 63.624 63.624 63.127 0.497 RESID 118 (S): H 8.346 8.346 7.962 0.384 RESID 119 (L): N 122.984 122.984 121.032 1.952 RESID 119 (L): HA 4.308 4.308 4.173 0.135 RESID 119 (L): CA 55.503 55.503 56.757 -1.254 RESID 119 (L): CB 42.261 42.261 43.018 -0.757 RESID 119 (L): H 7.970 7.970 7.500 0.470 RESID 120 (D): N 120.516 120.516 118.545 1.971 RESID 120 (D): HA 4.610 4.610 4.790 -0.180 RESID 120 (D): CA 54.452 54.452 54.421 0.031 RESID 120 (D): CB 41.020 41.020 42.042 -1.022 RESID 120 (D): H 8.149 8.149 7.696 0.453 RESID 121 (L): N 122.598 122.598 125.098 -2.500 RESID 121 (L): HA 4.275 4.275 4.498 -0.223 RESID 121 (L): CA 56.021 56.021 56.751 -0.730 RESID 121 (L): CB 42.054 42.054 42.686 -0.632 RESID 121 (L): H 8.111 8.111 8.637 -0.526 RESID 122 (R): N 119.425 119.425 119.382 0.043 RESID 122 (R): HA 4.247 4.247 4.164 0.083 RESID 122 (R): CA 56.615 56.615 57.645 -1.030 RESID 122 (R): CB 30.436 30.436 29.950 0.486 RESID 122 (R): H 8.131 8.131 8.315 -0.184 RESID 123 (A): CA 53.144 53.144 51.071 2.073 RESID 123 (A): CB 19.123 19.123 20.132 -1.009 RESID 124 (H): N 117.075 117.075 120.938 -3.863 RESID 124 (H): CA 56.097 56.097 54.962 1.135 RESID 124 (H): CB 30.425 30.425 29.994 0.431 RESID 124 (H): H 8.185 8.185 8.132 0.053 RESID 125 (L): HA 4.354 4.354 4.672 -0.318 RESID 125 (L): CA 55.257 55.257 55.015 0.242 RESID 125 (L): CB 42.301 42.301 43.281 -0.980 N HA C CA CB H RESID -7 (G): 0.424 ----- ----- 0.522 ----- -0.454 RESID 0 (D): 1.442 -0.183 ----- 0.861 -0.185 0.489 RESID 1 (M): 3.919 0.272 ----- -0.809 0.552 0.254 RESID 2 (D): 0.825 -0.033 ----- -1.432 1.262 ----- RESID 3 (D): 0.339 0.097 ----- -0.774 1.404 -0.822 RESID 4 (I): -0.678 0.287 ----- -0.729 0.115 0.831 RESID 5 (Y): 2.435 0.284 ----- -1.476 -0.128 0.376 RESID 6 (K): 1.146 -0.013 ----- 0.464 0.407 -0.495 RESID 7 (A): -0.521 0.180 ----- -0.502 -0.016 -0.358 RESID 8 (A): -1.280 0.209 ----- -0.333 0.383 -0.105 RESID 9 (V): -0.504 -0.267 ----- -0.453 0.470 -0.061 RESID 10 (E): 0.212 0.077 ----- -0.661 0.169 -0.250 RESID 11 (Q): -0.966 0.023 ----- -0.917 -0.683 -0.368 RESID 12 (L): -0.597 -0.022 ----- 1.258 0.389 -0.925 RESID 13 (T): -0.963 -0.011 ----- 0.462 0.773 0.398 RESID 14 (E): 0.560 -0.080 ----- -0.619 0.270 0.061 RESID 15 (E): -0.996 -0.067 ----- 1.065 -0.166 0.093 RESID 16 (Q): -0.082 -0.283 ----- 0.604 1.272 0.081 RESID 17 (K): -0.879 0.036 ----- 1.756 -0.235 0.166 RESID 18 (N): -0.386 0.107 ----- -0.438 -0.614 0.580 RESID 19 (E): 2.579 0.093 ----- 0.838 -0.026 0.244 RESID 20 (F): -3.683 0.715 ----- -0.964 -0.785 -0.059 RESID 21 (K): 3.307 0.253 ----- -1.071 -0.538 0.840 RESID 22 (A): 0.111 0.080 ----- ----- -0.599 0.419 RESID 23 (A): -1.577 0.054 ----- 0.269 0.542 0.320 RESID 24 (F): 2.388 -0.288 ----- 1.169 0.903 0.888 RESID 25 (D): -2.626 0.105 ----- -0.599 -0.314 0.517 RESID 26 (I): -0.480 0.149 ----- -1.492 -0.659 -0.149 RESID 27 (F): 5.821 ----- ----- -0.561 2.165 0.180 RESID 28 (V): -12.732 0.515 ----- -2.339 0.067 -0.182 RESID 29 (L): 5.862 0.089 ----- 1.250 -0.383 -0.050 RESID 30 (G): 3.406 ----- ----- 0.783 ----- 0.465 RESID 31 (A): 1.240 0.309 ----- -0.117 0.720 0.724 RESID 32 (E): 1.036 0.017 ----- 0.193 -0.089 0.202 RESID 33 (D): -1.428 0.119 ----- -0.707 0.713 -0.066 RESID 34 (G): -2.671 ----- ----- 1.714 ----- -0.701 RESID 35 (S): -2.783 0.130 ----- -0.106 -0.096 -0.958 RESID 36 (I): -2.690 -0.133 ----- 0.105 0.864 0.221 RESID 37 (S): 5.617 0.433 ----- 0.462 2.102 1.219 RESID 38 (T): -4.865 0.350 ----- 0.713 -0.458 0.090 RESID 39 (K): 2.500 -0.021 ----- 0.402 0.460 -0.276 RESID 40 (E): -0.319 0.191 ----- 2.165 1.294 -0.487 RESID 41 (L): -0.846 0.027 ----- 0.194 0.325 0.241 RESID 42 (G): 0.078 ----- ----- 1.242 ----- -0.010 RESID 43 (K): -2.110 -0.020 ----- 0.650 0.074 -0.448 RESID 44 (V): 0.461 -0.013 ----- 0.884 0.242 0.138 RESID 45 (M): -1.488 -0.009 ----- 0.054 0.068 0.949 RESID 46 (R): -0.746 0.264 ----- 0.351 -0.236 -0.134 RESID 47 (M): 2.059 0.003 ----- 0.711 0.120 0.317 RESID 48 (L): 1.525 0.171 ----- -0.840 -0.496 -0.236 RESID 49 (G): 2.216 ----- ----- 1.357 ----- 0.245 RESID 50 (Q): -2.154 0.042 ----- -1.263 0.074 -0.096 RESID 51 (N): -3.674 0.071 ----- 1.082 -0.420 0.023 RESID 52 (P): ----- 0.001 ----- ----- ----- ----- RESID 53 (T): 0.932 ----- ----- ----- ----- 0.930 RESID 54 (P): ----- 0.010 ----- 0.387 0.149 ----- RESID 55 (E): 0.353 -0.043 ----- 0.599 -0.129 -0.181 RESID 56 (E): 1.613 -0.089 ----- -0.000 0.447 0.307 RESID 57 (L): -1.588 -0.017 ----- -1.243 1.077 0.438 RESID 58 (Q): -1.393 -0.222 ----- -1.118 -0.171 -0.261 RESID 59 (E): -0.754 0.036 ----- 0.306 0.049 -0.215 RESID 60 (M): -1.032 -0.094 ----- 1.375 2.333 -0.149 RESID 61 (I): -3.051 0.112 ----- -2.658 -1.313 -0.581 RESID 62 (D): -0.532 -0.201 ----- 0.411 0.172 0.660 RESID 63 (E): -4.035 -0.068 ----- 0.014 0.406 -0.540 RESID 64 (V): -4.997 0.207 ----- -1.676 0.341 -0.769 RESID 65 (D): 1.218 -0.040 ----- -1.903 -0.466 0.083 RESID 66 (E): 4.463 0.107 ----- -0.373 0.938 -0.556 RESID 67 (D): -1.433 0.053 ----- -0.642 -0.373 -0.026 RESID 68 (G): 0.783 ----- ----- 1.389 ----- -0.189 RESID 69 (S): 2.008 -0.022 ----- 0.217 0.868 0.126 RESID 70 (G): 5.980 ----- ----- 0.202 ----- 2.779 RESID 71 (T): -9.538 0.258 ----- -3.346 1.706 -0.086 RESID 72 (V): -0.054 0.380 ----- -0.148 1.381 0.892 RESID 73 (D): 3.374 0.162 ----- -0.288 -0.307 0.442 RESID 74 (F): -1.067 -0.847 ----- -0.564 -0.808 -0.516 RESID 75 (D): -2.152 0.055 ----- 0.176 -0.586 -0.923 RESID 76 (E): 0.383 -0.052 ----- -0.563 0.479 -0.948 RESID 77 (F): 0.594 -0.576 ----- -0.571 0.634 -0.017 RESID 78 (L): 0.016 -0.540 ----- -0.039 -0.070 0.204 RESID 79 (V): 0.907 -0.214 ----- 0.417 0.049 -0.356 RESID 80 (M): -1.365 -0.142 ----- -0.921 -1.382 -0.429 RESID 81 (M): ----- ----- ----- ----- ----- 0.598 RESID 86 (K): -3.876 0.260 ----- -1.550 0.261 -0.340 RESID 87 (D): -1.154 0.314 ----- -2.253 0.980 -0.354 RESID 88 (D): 3.687 0.342 ----- -2.168 0.750 -0.053 RESID 89 (S): 1.800 0.218 ----- -1.520 0.523 0.684 RESID 90 (E): 1.902 0.214 ----- -1.239 -0.348 0.274 RESID 91 (N): 0.802 -0.018 ----- 0.151 1.393 0.149 RESID 95 (Q): ----- -0.265 ----- 0.532 0.555 ----- RESID 96 (G): -0.699 ----- ----- 0.914 ----- -0.117 RESID 97 (R): 1.444 -0.024 ----- 0.864 -1.039 -0.356 RESID 99 (V): ----- -0.033 ----- 0.273 -1.222 ----- RESID 100 (R): 1.514 0.520 ----- -2.845 ----- -0.136 RESID 102 (S): ----- -0.313 ----- -0.132 0.514 ----- RESID 103 (A): -1.708 -0.027 ----- 0.852 0.364 0.250 RESID 104 (D): -4.539 -0.180 ----- 0.655 0.614 -0.104 RESID 105 (A): 0.024 -0.251 ----- 0.174 -0.211 -0.179 RESID 106 (M): -0.094 -0.119 ----- 0.762 0.626 0.250 RESID 107 (M): -3.035 0.434 ----- -1.938 -1.259 0.249 RESID 108 (Q): -0.399 0.066 ----- 0.063 -0.107 0.033 RESID 109 (A): -1.122 0.026 ----- -0.093 0.083 0.010 RESID 110 (L): -1.385 0.120 ----- 0.449 0.585 0.211 RESID 111 (L): ----- ----- ----- -0.257 0.385 ----- RESID 112 (G): 2.387 ----- ----- 0.913 ----- 0.146 RESID 113 (A): 0.079 -0.130 ----- 1.399 -0.717 0.015 RESID 114 (R): -4.177 0.074 ----- 0.124 -0.259 -0.458 RESID 115 (A): -5.183 -0.405 ----- 0.890 -1.652 -0.512 RESID 116 (K): -2.414 -0.224 ----- 1.282 0.251 -0.305 RESID 117 (E): -0.403 0.188 ----- -0.776 0.920 -0.233 RESID 118 (S): 0.767 0.060 ----- -1.495 0.497 0.384 RESID 119 (L): 1.952 0.135 ----- -1.254 -0.757 0.470 RESID 120 (D): 1.971 -0.180 ----- 0.031 -1.022 0.453 RESID 121 (L): -2.500 -0.223 ----- -0.730 -0.632 -0.526 RESID 122 (R): 0.043 0.083 ----- -1.030 0.486 -0.184 RESID 123 (A): ----- ----- ----- 2.073 -1.009 ----- RESID 124 (H): -3.863 ----- ----- 1.135 0.431 0.053 RESID 125 (L): ----- -0.318 ----- 0.242 -0.980 ----- DATA CS_STAT_INFO N RMS: 2.783 ppm Count: 114 Average Difference: 0.163 +/- 2.791 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 126 Average Difference: -0.034 +/- 0.242 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: 1.080 ppm Count: 120 Average Difference: 0.085 +/- 1.081 ppm DATA CS_STAT_INFO CB RMS: 0.762 ppm Count: 110 Average Difference: -0.131 +/- 0.754 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 115 Average Difference: -0.078 +/- 0.531 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID -9 (H): CB 30.577 30.577 27.127 3.450 RESID -7 (G): N 108.818 108.818 107.054 1.764 RESID -7 (G): CA 45.184 45.184 44.169 1.015 RESID -7 (G): H 8.330 8.330 7.514 0.816 RESID 0 (D): N 115.716 115.716 116.184 -0.468 RESID 0 (D): HA 4.488 4.488 4.164 0.324 RESID 0 (D): CA 58.683 58.683 59.032 -0.349 RESID 0 (D): CB 63.996 63.996 63.186 0.810 RESID 0 (D): H 8.155 8.155 8.090 0.065 RESID 1 (M): N 121.815 121.815 117.730 4.085 RESID 1 (M): HA 4.450 4.450 4.539 -0.089 RESID 1 (M): CA 55.996 55.996 56.311 -0.315 RESID 1 (M): CB 32.334 32.334 33.190 -0.856 RESID 1 (M): H 8.553 8.553 8.434 0.119 RESID 2 (D): N 119.828 119.828 122.037 -2.209 RESID 2 (D): HA 4.481 4.481 4.373 0.108 RESID 2 (D): CA 56.123 56.123 57.670 -1.547 RESID 2 (D): CB 41.111 41.111 40.439 0.672 RESID 3 (D): N 119.912 119.912 119.714 0.198 RESID 3 (D): HA 4.476 4.476 4.423 0.053 RESID 3 (D): CA 56.220 56.220 56.836 -0.616 RESID 3 (D): CB 40.942 40.942 40.641 0.301 RESID 3 (D): H 8.098 8.098 8.287 -0.189 RESID 4 (I): N 120.617 120.617 120.170 0.447 RESID 4 (I): HA 3.847 3.847 3.632 0.215 RESID 4 (I): CA 63.837 63.837 64.611 -0.774 RESID 4 (I): CB 37.788 37.788 37.962 -0.174 RESID 4 (I): H 7.897 7.897 7.354 0.543 RESID 5 (Y): N 121.116 121.116 120.522 0.594 RESID 5 (Y): HA 4.308 4.308 3.898 0.410 RESID 5 (Y): CA 60.251 60.251 62.045 -1.794 RESID 5 (Y): CB 37.589 37.589 38.309 -0.720 RESID 5 (Y): H 7.961 7.961 7.692 0.269 RESID 6 (K): N 120.005 120.005 118.210 1.795 RESID 6 (K): HA 3.923 3.923 3.733 0.190 RESID 6 (K): CA 59.544 59.544 59.103 0.440 RESID 6 (K): CB 32.355 32.355 32.014 0.341 RESID 6 (K): H 8.008 8.008 8.326 -0.318 RESID 7 (A): N 120.589 120.589 121.702 -1.113 RESID 7 (A): HA 4.154 4.154 4.072 0.082 RESID 7 (A): CA 54.517 54.517 54.857 -0.340 RESID 7 (A): CB 18.086 18.086 18.245 -0.159 RESID 7 (A): H 7.816 7.816 8.210 -0.394 RESID 8 (A): N 120.065 120.065 121.906 -1.841 RESID 8 (A): HA 4.154 4.154 3.872 0.282 RESID 8 (A): CA 54.698 54.698 54.968 -0.270 RESID 8 (A): CB 18.483 18.483 17.852 0.631 RESID 8 (A): H 7.622 7.622 7.743 -0.121 RESID 9 (V): N 118.101 118.101 117.546 0.555 RESID 9 (V): HA 3.559 3.559 3.416 0.143 RESID 9 (V): CA 66.034 66.034 65.668 0.366 RESID 9 (V): CB 31.682 31.682 31.544 0.138 RESID 9 (V): H 7.974 7.974 7.307 0.667 RESID 10 (E): N 118.217 118.217 117.869 0.348 RESID 10 (E): HA 4.127 4.127 3.964 0.163 RESID 10 (E): CA 58.269 58.269 58.739 -0.470 RESID 10 (E): CB 29.564 29.564 29.863 -0.299 RESID 10 (E): H 7.682 7.682 7.655 0.027 RESID 11 (Q): N 114.903 114.903 116.434 -1.531 RESID 11 (Q): HA 4.323 4.323 4.115 0.208 RESID 11 (Q): CA 55.652 55.652 57.328 -1.675 RESID 11 (Q): CB 29.447 29.447 29.686 -0.239 RESID 11 (Q): H 7.404 7.404 8.072 -0.668 RESID 12 (L): N 120.467 120.467 120.683 -0.216 RESID 12 (L): HA 4.582 4.582 4.272 0.310 RESID 12 (L): CA 54.997 54.997 54.605 0.392 RESID 12 (L): CB 43.566 43.566 42.414 1.152 RESID 12 (L): H 7.354 7.354 7.841 -0.487 RESID 13 (T): N 113.431 113.431 110.988 2.443 RESID 13 (T): HA 4.462 4.462 4.539 -0.077 RESID 13 (T): CA 60.759 60.759 59.749 1.010 RESID 13 (T): CB 71.101 71.101 71.004 0.097 RESID 13 (T): H 8.844 8.844 7.763 1.081 RESID 14 (E): N 121.790 121.790 120.890 0.900 RESID 14 (E): HA 3.963 3.963 3.925 0.038 RESID 14 (E): CA 59.874 59.874 60.772 -0.898 RESID 14 (E): CB 29.318 29.318 29.523 -0.205 RESID 14 (E): H 9.013 9.013 8.866 0.147 RESID 15 (E): N 117.495 117.495 119.122 -1.627 RESID 15 (E): HA 4.060 4.060 4.016 0.044 RESID 15 (E): CA 60.332 60.332 59.313 1.019 RESID 15 (E): CB 29.176 29.176 29.383 -0.207 RESID 15 (E): H 8.653 8.653 8.176 0.477 RESID 16 (Q): N 119.205 119.205 118.336 0.869 RESID 16 (Q): HA 3.857 3.857 4.341 -0.484 RESID 16 (Q): CA 58.948 58.948 58.530 0.418 RESID 16 (Q): CB 29.731 29.731 28.522 1.209 RESID 16 (Q): H 7.839 7.839 7.617 0.222 RESID 17 (K): N 119.027 119.027 120.136 -1.109 RESID 17 (K): HA 4.024 4.024 3.993 0.031 RESID 17 (K): CA 61.688 61.688 59.625 2.063 RESID 17 (K): CB 32.056 32.056 31.928 0.128 RESID 17 (K): H 8.539 8.539 8.428 0.111 RESID 18 (N): N 117.428 117.428 118.368 -0.940 RESID 18 (N): HA 4.562 4.562 4.511 0.051 RESID 18 (N): CA 56.173 56.173 56.663 -0.490 RESID 18 (N): CB 37.804 37.804 38.576 -0.772 RESID 18 (N): H 8.552 8.552 8.211 0.341 RESID 19 (E): N 123.611 123.611 120.405 3.206 RESID 19 (E): HA 4.205 4.205 4.089 0.116 RESID 19 (E): CA 59.798 59.798 59.398 0.400 RESID 19 (E): CB 29.406 29.406 29.584 -0.178 RESID 19 (E): H 8.012 8.012 7.803 0.209 RESID 20 (F): N 117.357 117.357 119.876 -2.519 RESID 20 (F): HA 4.854 4.854 4.330 0.524 RESID 20 (F): CA 60.733 60.733 62.312 -1.579 RESID 20 (F): CB 38.322 38.322 39.092 -0.770 RESID 20 (F): H 8.320 8.320 8.462 -0.142 RESID 21 (K): N 122.064 122.064 119.622 2.442 RESID 21 (K): HA 4.025 4.025 4.139 -0.114 RESID 21 (K): CA 58.674 58.674 60.058 -1.384 RESID 21 (K): CB 31.684 31.684 32.313 -0.629 RESID 21 (K): H 8.864 8.864 8.483 0.381 RESID 22 (A): N 121.827 121.827 121.683 0.144 RESID 22 (A): HA 4.213 4.213 4.102 0.111 RESID 22 (A): CB 17.731 17.731 18.252 -0.521 RESID 22 (A): H 8.009 8.009 7.971 0.038 RESID 23 (A): N 119.945 119.945 121.550 -1.605 RESID 23 (A): HA 4.129 4.129 4.166 -0.037 RESID 23 (A): CA 55.339 55.339 54.919 0.420 RESID 23 (A): CB 18.986 18.986 18.434 0.552 RESID 23 (A): H 8.178 8.178 8.004 0.174 RESID 24 (F): N 121.275 121.275 119.420 1.855 RESID 24 (F): HA 3.538 3.538 4.074 -0.536 RESID 24 (F): CA 62.413 62.413 61.045 1.368 RESID 24 (F): CB 39.741 39.741 39.339 0.402 RESID 24 (F): H 8.925 8.925 8.781 0.144 RESID 25 (D): N 117.407 117.407 120.197 -2.790 RESID 25 (D): HA 4.264 4.264 4.222 0.042 RESID 25 (D): CA 57.014 57.014 57.335 -0.321 RESID 25 (D): CB 39.897 39.897 40.795 -0.898 RESID 25 (D): H 8.714 8.714 8.411 0.303 RESID 26 (I): N 119.320 119.320 118.838 0.482 RESID 26 (I): HA 3.817 3.817 3.661 0.156 RESID 26 (I): CA 63.414 63.414 64.495 -1.081 RESID 26 (I): CB 37.442 37.442 37.997 -0.555 RESID 26 (I): H 7.337 7.337 7.502 -0.165 RESID 27 (F): N 123.734 123.734 119.607 4.127 RESID 27 (F): CA 60.576 60.576 61.550 -0.974 RESID 27 (F): CB 40.618 40.618 39.286 1.332 RESID 27 (F): H 8.139 8.139 8.087 0.052 RESID 28 (V): N 105.007 105.007 111.605 -6.598 RESID 28 (V): HA 4.083 4.083 4.041 0.042 RESID 28 (V): CA 61.156 61.156 59.800 1.356 RESID 28 (V): CB 31.392 31.392 30.262 1.130 RESID 28 (V): H 7.505 7.505 7.837 -0.332 RESID 29 (L): N 126.175 126.175 123.934 2.241 RESID 29 (L): HA 4.095 4.095 4.164 -0.069 RESID 29 (L): CA 57.496 57.496 56.335 1.161 RESID 29 (L): CB 41.575 41.575 41.574 0.001 RESID 29 (L): H 7.274 7.274 7.484 -0.210 RESID 30 (G): N 113.173 113.173 112.424 0.749 RESID 30 (G): CA 45.540 45.540 44.953 0.588 RESID 30 (G): H 8.950 8.950 8.469 0.481 RESID 31 (A): N 124.109 124.109 124.086 0.023 RESID 31 (A): HA 4.457 4.457 4.569 -0.112 RESID 31 (A): CA 52.228 52.228 50.631 1.597 RESID 31 (A): CB 19.922 19.922 19.103 0.819 RESID 31 (A): H 8.131 8.131 7.614 0.517 RESID 32 (E): N 124.956 124.956 123.638 1.318 RESID 32 (E): HA 4.100 4.100 3.999 0.101 RESID 32 (E): CA 59.093 59.093 58.580 0.513 RESID 32 (E): CB 29.886 29.886 29.671 0.215 RESID 32 (E): H 9.204 9.204 8.780 0.424 RESID 33 (D): N 115.544 115.544 116.385 -0.841 RESID 33 (D): HA 4.765 4.765 4.488 0.277 RESID 33 (D): CA 53.071 53.071 54.709 -1.638 RESID 33 (D): CB 41.383 41.383 40.630 0.753 RESID 33 (D): H 8.156 8.156 8.186 -0.030 RESID 34 (G): N 105.580 105.580 108.211 -2.631 RESID 34 (G): CA 46.739 46.739 45.686 1.053 RESID 34 (G): H 7.582 7.582 8.010 -0.428 RESID 35 (S): N 113.292 113.292 114.490 -1.198 RESID 35 (S): HA 4.960 4.960 5.297 -0.337 RESID 35 (S): CA 57.390 57.390 56.675 0.715 RESID 35 (S): CB 66.240 66.240 66.181 0.059 RESID 35 (S): H 7.584 7.584 7.564 0.020 RESID 36 (I): N 119.513 119.513 124.139 -4.626 RESID 36 (I): HA 3.763 3.763 4.179 -0.416 RESID 36 (I): CA 63.288 63.288 59.743 3.545 RESID 36 (I): CB 39.605 39.605 36.182 3.423 RESID 36 (I): H 9.028 9.028 8.258 0.770 RESID 37 (S): N 126.146 126.146 120.824 5.322 RESID 37 (S): HA 5.198 5.198 4.883 0.315 RESID 37 (S): CA 57.010 57.010 56.208 0.802 RESID 37 (S): CB 67.563 67.563 65.071 2.492 RESID 37 (S): H 9.571 9.571 8.106 1.465 RESID 38 (T): N 111.059 111.059 112.894 -1.835 RESID 38 (T): HA 4.514 4.514 4.162 0.352 RESID 38 (T): CA 66.653 66.653 65.889 0.764 RESID 38 (T): CB 68.362 68.362 68.712 -0.350 RESID 38 (T): H 8.794 8.794 8.555 0.239 RESID 39 (K): N 123.369 123.369 121.538 1.831 RESID 39 (K): HA 4.056 4.056 3.999 0.057 RESID 39 (K): CA 59.766 59.766 59.716 0.050 RESID 39 (K): CB 32.203 32.203 32.008 0.195 RESID 39 (K): H 8.044 8.044 8.197 -0.153 RESID 40 (E): N 119.970 119.970 119.628 0.342 RESID 40 (E): HA 4.174 4.174 4.044 0.130 RESID 40 (E): CA 61.272 61.272 59.350 1.921 RESID 40 (E): CB 30.192 30.192 29.071 1.121 RESID 40 (E): H 7.714 7.714 8.217 -0.503 RESID 41 (L): N 119.088 119.088 120.363 -1.275 RESID 41 (L): HA 4.249 4.249 4.252 -0.003 RESID 41 (L): CA 57.871 57.871 57.495 0.376 RESID 41 (L): CB 42.236 42.236 42.112 0.124 RESID 41 (L): H 8.375 8.375 8.033 0.342 RESID 42 (G): N 106.311 106.311 106.778 -0.467 RESID 42 (G): CA 48.231 48.231 47.080 1.151 RESID 42 (G): H 8.581 8.581 8.775 -0.194 RESID 43 (K): N 120.717 120.717 121.902 -1.185 RESID 43 (K): HA 3.971 3.971 3.986 -0.015 RESID 43 (K): CA 60.040 60.040 59.434 0.606 RESID 43 (K): CB 32.393 32.393 32.354 0.039 RESID 43 (K): H 7.293 7.293 7.659 -0.366 RESID 44 (V): N 119.884 119.884 119.483 0.401 RESID 44 (V): HA 3.641 3.641 3.620 0.021 RESID 44 (V): CA 66.444 66.444 66.404 0.040 RESID 44 (V): CB 32.056 32.056 31.805 0.251 RESID 44 (V): H 7.560 7.560 7.438 0.122 RESID 45 (M): N 117.256 117.256 118.035 -0.779 RESID 45 (M): HA 4.179 4.179 4.098 0.081 RESID 45 (M): CA 57.934 57.934 58.140 -0.206 RESID 45 (M): CB 31.407 31.407 31.519 -0.112 RESID 45 (M): H 8.575 8.575 7.557 1.018 RESID 46 (R): N 118.652 118.652 118.870 -0.218 RESID 46 (R): HA 4.594 4.594 4.160 0.434 RESID 46 (R): CA 59.423 59.423 59.026 0.397 RESID 46 (R): CB 29.860 29.860 30.011 -0.151 RESID 46 (R): H 8.080 8.080 8.220 -0.140 RESID 47 (M): N 122.632 122.632 119.712 2.920 RESID 47 (M): HA 4.179 4.179 4.139 0.040 RESID 47 (M): CA 59.178 59.178 58.782 0.396 RESID 47 (M): CB 32.669 32.669 32.601 0.068 RESID 47 (M): H 7.864 7.864 7.739 0.125 RESID 48 (L): N 117.884 117.884 117.380 0.504 RESID 48 (L): HA 4.362 4.362 4.354 0.008 RESID 48 (L): CA 54.538 54.538 55.301 -0.763 RESID 48 (L): CB 41.818 41.818 42.033 -0.215 RESID 48 (L): H 7.485 7.485 7.776 -0.291 RESID 49 (G): N 107.912 107.912 106.177 1.735 RESID 49 (G): CA 45.963 45.963 44.813 1.150 RESID 49 (G): H 7.884 7.884 7.632 0.252 RESID 50 (Q): N 117.606 117.606 120.453 -2.847 RESID 50 (Q): HA 4.501 4.501 4.475 0.026 RESID 50 (Q): CA 53.392 53.392 54.250 -0.858 RESID 50 (Q): CB 30.773 30.773 31.144 -0.371 RESID 50 (Q): H 8.096 8.096 8.141 -0.045 RESID 51 (N): N 116.663 116.663 123.578 -6.915 RESID 51 (N): HA 5.122 5.122 5.026 0.096 RESID 51 (N): CA 51.230 51.230 49.980 1.250 RESID 51 (N): CB 39.146 39.146 39.186 -0.040 RESID 51 (N): H 8.693 8.693 8.612 0.081 RESID 52 (P): HA 4.689 4.689 4.640 0.049 RESID 53 (T): N 113.865 113.865 112.938 0.927 RESID 53 (T): H 8.985 8.985 8.243 0.742 RESID 54 (P): HA 4.186 4.186 4.288 -0.102 RESID 54 (P): CA 66.262 66.262 65.330 0.932 RESID 54 (P): CB 31.890 31.890 31.874 0.016 RESID 55 (E): N 117.475 117.475 117.996 -0.521 RESID 55 (E): HA 4.044 4.044 4.076 -0.032 RESID 55 (E): CA 60.615 60.615 59.925 0.690 RESID 55 (E): CB 28.735 28.735 29.178 -0.443 RESID 55 (E): H 8.785 8.785 8.950 -0.165 RESID 56 (E): N 121.699 121.699 119.778 1.921 RESID 56 (E): HA 4.024 4.024 4.346 -0.322 RESID 56 (E): CA 59.255 59.255 58.760 0.495 RESID 56 (E): CB 30.096 30.096 29.709 0.387 RESID 56 (E): H 7.815 7.815 7.636 0.179 RESID 57 (L): N 118.421 118.421 119.513 -1.092 RESID 57 (L): HA 4.013 4.013 4.018 -0.005 RESID 57 (L): CA 56.562 56.562 58.050 -1.488 RESID 57 (L): CB 42.732 42.732 41.870 0.862 RESID 57 (L): H 8.246 8.246 7.686 0.560 RESID 58 (Q): N 118.349 118.349 117.373 0.976 RESID 58 (Q): HA 3.697 3.697 3.972 -0.275 RESID 58 (Q): CA 58.337 58.337 58.792 -0.455 RESID 58 (Q): CB 28.568 28.568 28.114 0.454 RESID 58 (Q): H 8.003 8.003 8.148 -0.145 RESID 59 (E): N 119.049 119.049 120.641 -1.592 RESID 59 (E): HA 4.097 4.097 3.999 0.098 RESID 59 (E): CA 59.641 59.641 59.414 0.227 RESID 59 (E): CB 29.621 29.621 29.535 0.086 RESID 59 (E): H 7.979 7.979 7.599 0.380 RESID 60 (M): N 117.492 117.492 118.902 -1.410 RESID 60 (M): HA 4.083 4.083 4.114 -0.031 RESID 60 (M): CA 59.764 59.764 59.573 0.191 RESID 60 (M): CB 34.533 34.533 32.632 1.901 RESID 60 (M): H 7.776 7.776 7.997 -0.221 RESID 61 (I): N 118.035 118.035 120.225 -2.190 RESID 61 (I): HA 3.717 3.717 3.690 0.027 RESID 61 (I): CA 63.113 63.113 64.127 -1.014 RESID 61 (I): CB 36.290 36.290 36.312 -0.022 RESID 61 (I): H 7.564 7.564 7.708 -0.144 RESID 62 (D): N 119.355 119.355 120.738 -1.383 RESID 62 (D): HA 4.347 4.347 4.278 0.069 RESID 62 (D): CA 57.676 57.676 57.375 0.301 RESID 62 (D): CB 40.352 40.352 40.496 -0.144 RESID 62 (D): H 8.801 8.801 8.172 0.629 RESID 63 (E): N 116.439 116.439 118.971 -2.532 RESID 63 (E): HA 4.063 4.063 4.127 -0.064 RESID 63 (E): CA 58.821 58.821 58.711 0.110 RESID 63 (E): CB 30.124 30.124 29.756 0.368 RESID 63 (E): H 7.702 7.702 7.862 -0.160 RESID 64 (V): N 112.796 112.796 117.848 -5.052 RESID 64 (V): HA 4.194 4.194 3.878 0.316 RESID 64 (V): CA 61.611 61.611 64.861 -3.250 RESID 64 (V): CB 32.664 32.664 31.872 0.792 RESID 64 (V): H 7.151 7.151 8.016 -0.865 RESID 65 (D): N 121.138 121.138 119.032 2.106 RESID 65 (D): HA 4.510 4.510 4.276 0.234 RESID 65 (D): CA 53.565 53.565 55.948 -2.383 RESID 65 (D): CB 41.017 41.017 42.012 -0.995 RESID 65 (D): H 7.866 7.866 8.052 -0.186 RESID 66 (E): N 128.324 128.324 124.301 4.023 RESID 66 (E): HA 4.194 4.194 4.206 -0.012 RESID 66 (E): CA 58.452 58.452 58.432 0.020 RESID 66 (E): CB 31.113 31.113 30.353 0.760 RESID 66 (E): H 8.187 8.187 8.931 -0.744 RESID 67 (D): N 114.662 114.662 115.573 -0.911 RESID 67 (D): HA 4.690 4.690 4.799 -0.109 RESID 67 (D): CA 52.760 52.760 52.629 0.131 RESID 67 (D): CB 40.354 40.354 41.072 -0.718 RESID 67 (D): H 8.111 8.111 8.039 0.072 RESID 68 (G): N 109.084 109.084 108.373 0.711 RESID 68 (G): CA 47.136 47.136 46.025 1.111 RESID 68 (G): H 7.771 7.771 8.044 -0.273 RESID 69 (S): N 117.283 117.283 116.790 0.493 RESID 69 (S): HA 4.217 4.217 4.150 0.067 RESID 69 (S): CA 60.270 60.270 59.375 0.895 RESID 69 (S): CB 64.648 64.648 63.927 0.721 RESID 69 (S): H 8.632 8.632 8.750 -0.118 RESID 70 (G): N 116.242 116.242 110.037 6.205 RESID 70 (G): CA 45.488 45.488 45.076 0.412 RESID 70 (G): H 10.710 10.710 9.239 1.471 RESID 71 (T): N 106.843 106.843 116.085 -9.242 RESID 71 (T): HA 4.941 4.941 4.556 0.385 RESID 71 (T): CA 58.422 58.422 61.502 -3.080 RESID 71 (T): CB 73.822 73.822 72.217 1.605 RESID 71 (T): H 7.551 7.551 7.532 0.019 RESID 72 (V): N 127.231 127.231 125.495 1.736 RESID 72 (V): HA 5.074 5.074 4.865 0.209 RESID 72 (V): CA 61.797 61.797 61.366 0.431 RESID 72 (V): CB 33.925 33.925 32.579 1.346 RESID 72 (V): H 9.690 9.690 8.574 1.116 RESID 73 (D): N 129.232 129.232 127.096 2.136 RESID 73 (D): HA 5.092 5.092 5.094 -0.002 RESID 73 (D): CA 52.381 52.381 52.294 0.087 RESID 73 (D): CB 42.040 42.040 43.650 -1.610 RESID 73 (D): H 8.828 8.828 8.090 0.738 RESID 74 (F): N 118.313 118.313 120.553 -2.240 RESID 74 (F): HA 3.281 3.281 3.794 -0.513 RESID 74 (F): CA 61.369 61.369 62.097 -0.728 RESID 74 (F): CB 38.590 38.590 39.498 -0.908 RESID 74 (F): H 8.496 8.496 8.982 -0.486 RESID 75 (D): N 117.592 117.592 119.259 -1.667 RESID 75 (D): HA 3.924 3.924 4.195 -0.271 RESID 75 (D): CA 57.857 57.857 57.641 0.216 RESID 75 (D): CB 39.984 39.984 40.227 -0.243 RESID 75 (D): H 7.708 7.708 8.602 -0.894 RESID 76 (E): N 120.100 120.100 119.305 0.795 RESID 76 (E): HA 3.919 3.919 4.019 -0.100 RESID 76 (E): CA 58.410 58.410 59.123 -0.713 RESID 76 (E): CB 30.227 30.227 29.409 0.818 RESID 76 (E): H 8.267 8.267 8.426 -0.159 RESID 77 (F): N 122.101 122.101 121.988 0.113 RESID 77 (F): HA 3.691 3.691 4.179 -0.488 RESID 77 (F): CA 60.916 60.916 61.159 -0.243 RESID 77 (F): CB 40.070 40.070 39.154 0.916 RESID 77 (F): H 8.760 8.760 8.642 0.118 RESID 78 (L): N 120.110 120.110 119.970 0.140 RESID 78 (L): HA 3.227 3.227 3.653 -0.426 RESID 78 (L): CA 58.115 58.115 58.473 -0.358 RESID 78 (L): CB 41.610 41.610 41.610 0.000 RESID 78 (L): H 8.404 8.404 7.992 0.412 RESID 79 (V): N 116.259 116.259 119.330 -3.071 RESID 79 (V): HA 3.207 3.207 3.356 -0.149 RESID 79 (V): CA 66.629 66.629 67.276 -0.647 RESID 79 (V): CB 31.437 31.437 31.815 -0.378 RESID 79 (V): H 7.132 7.132 7.529 -0.397 RESID 80 (M): N 118.429 118.429 117.523 0.906 RESID 80 (M): HA 3.810 3.810 4.004 -0.194 RESID 80 (M): CA 57.828 57.828 59.024 -1.196 RESID 80 (M): CB 31.114 31.114 32.521 -1.407 RESID 80 (M): H 7.191 7.191 8.095 -0.904 RESID 81 (M): H 8.104 8.104 7.828 0.276 RESID 86 (K): N 118.058 118.058 122.259 -4.201 RESID 86 (K): HA 4.300 4.300 3.963 0.337 RESID 86 (K): CA 57.398 57.398 59.375 -1.977 RESID 86 (K): CB 32.846 32.846 32.660 0.186 RESID 86 (K): H 7.750 7.750 8.521 -0.771 RESID 87 (D): N 120.199 120.199 118.511 1.688 RESID 87 (D): HA 4.658 4.658 4.362 0.296 RESID 87 (D): CA 55.117 55.117 57.285 -2.168 RESID 87 (D): CB 41.376 41.376 40.457 0.919 RESID 87 (D): H 8.102 8.102 8.033 0.069 RESID 88 (D): N 121.497 121.497 118.408 3.089 RESID 88 (D): HA 4.690 4.690 4.409 0.281 RESID 88 (D): CA 54.666 54.666 56.785 -2.119 RESID 88 (D): CB 41.157 41.157 40.559 0.598 RESID 88 (D): H 8.363 8.363 8.604 -0.241 RESID 89 (S): N 115.602 115.602 114.904 0.698 RESID 89 (S): HA 4.347 4.347 4.284 0.063 RESID 89 (S): CA 59.571 59.571 61.144 -1.573 RESID 89 (S): CB 63.999 63.999 63.414 0.585 RESID 89 (S): H 8.251 8.251 7.926 0.325 RESID 90 (E): N 121.265 121.265 121.068 0.197 RESID 90 (E): HA 4.230 4.230 4.127 0.103 RESID 90 (E): CA 57.052 57.052 57.830 -0.778 RESID 90 (E): CB 29.810 29.810 30.135 -0.325 RESID 90 (E): H 8.331 8.331 7.625 0.706 RESID 91 (N): N 118.544 118.544 115.989 2.555 RESID 91 (N): HA 4.655 4.655 4.298 0.357 RESID 91 (N): CA 53.461 53.461 53.931 -0.470 RESID 91 (N): CB 39.208 39.208 37.856 1.352 RESID 91 (N): H 8.131 8.131 7.945 0.186 RESID 95 (Q): HA 3.993 3.993 4.642 -0.649 RESID 95 (Q): CA 56.411 56.411 54.090 2.321 RESID 95 (Q): CB 29.282 29.282 31.812 -2.530 RESID 96 (G): N 109.372 109.372 111.210 -1.838 RESID 96 (G): CA 45.688 45.688 44.175 1.514 RESID 96 (G): H 8.110 8.110 8.556 -0.446 RESID 97 (R): N 120.154 120.154 120.015 0.139 RESID 97 (R): HA 4.467 4.467 4.145 0.322 RESID 97 (R): CA 55.566 55.566 56.480 -0.914 RESID 97 (R): CB 31.505 31.505 30.307 1.198 RESID 97 (R): H 7.966 7.966 7.873 0.093 RESID 99 (V): HA 4.142 4.142 3.876 0.266 RESID 99 (V): CA 62.039 62.039 64.063 -2.024 RESID 99 (V): CB 30.875 30.875 32.166 -1.292 RESID 100 (R): N 125.661 125.661 122.232 3.429 RESID 100 (R): HA 4.501 4.501 4.444 0.057 RESID 100 (R): CA 55.557 55.557 55.551 0.006 RESID 100 (R): H 8.379 8.379 8.342 0.037 RESID 102 (S): HA 4.356 4.356 4.661 -0.305 RESID 102 (S): CA 57.361 57.361 58.202 -0.841 RESID 102 (S): CB 65.237 65.237 64.274 0.963 RESID 103 (A): N 125.468 125.468 126.638 -1.170 RESID 103 (A): HA 4.011 4.011 3.988 0.023 RESID 103 (A): CA 55.985 55.985 55.197 0.788 RESID 103 (A): CB 18.593 18.593 19.003 -0.410 RESID 103 (A): H 9.148 9.148 8.856 0.292 RESID 104 (D): N 115.217 115.217 119.632 -4.415 RESID 104 (D): HA 4.308 4.308 4.299 0.009 RESID 104 (D): CA 57.307 57.307 57.602 -0.295 RESID 104 (D): CB 40.978 40.978 39.925 1.053 RESID 104 (D): H 8.517 8.517 8.468 0.049 RESID 105 (A): N 122.884 122.884 121.877 1.007 RESID 105 (A): HA 4.080 4.080 4.197 -0.117 RESID 105 (A): CA 55.104 55.104 54.954 0.150 RESID 105 (A): CB 18.337 18.337 18.387 -0.050 RESID 105 (A): H 7.953 7.953 8.131 -0.178 RESID 106 (M): N 118.710 118.710 119.145 -0.435 RESID 106 (M): HA 3.987 3.987 4.190 -0.203 RESID 106 (M): CA 59.704 59.704 57.616 2.088 RESID 106 (M): CB 33.450 33.450 32.535 0.915 RESID 106 (M): H 8.186 8.186 7.778 0.408 RESID 107 (M): N 116.864 116.864 119.514 -2.650 RESID 107 (M): HA 4.446 4.446 3.939 0.507 RESID 107 (M): CA 57.649 57.649 59.704 -2.055 RESID 107 (M): CB 31.359 31.359 32.298 -0.939 RESID 107 (M): H 8.483 8.483 8.751 -0.268 RESID 108 (Q): N 117.959 117.959 119.205 -1.246 RESID 108 (Q): HA 4.009 4.009 3.959 0.050 RESID 108 (Q): CA 58.986 58.986 59.317 -0.331 RESID 108 (Q): CB 28.520 28.520 28.721 -0.201 RESID 108 (Q): H 8.359 8.359 8.097 0.262 RESID 109 (A): N 121.657 121.657 122.831 -1.174 RESID 109 (A): HA 4.139 4.139 4.169 -0.030 RESID 109 (A): CA 54.765 54.765 54.545 0.220 RESID 109 (A): CB 18.439 18.439 18.500 -0.061 RESID 109 (A): H 7.855 7.855 7.815 0.040 RESID 110 (L): N 116.183 116.183 118.265 -2.082 RESID 110 (L): HA 4.125 4.125 4.075 0.050 RESID 110 (L): CA 57.432 57.432 57.496 -0.064 RESID 110 (L): CB 42.632 42.632 42.233 0.399 RESID 110 (L): H 7.933 7.933 7.900 0.033 RESID 111 (L): CA 55.610 55.610 56.600 -0.990 RESID 111 (L): CB 42.892 42.892 42.442 0.450 RESID 112 (G): N 109.198 109.198 102.663 6.535 RESID 112 (G): CA 46.067 46.067 43.997 2.070 RESID 112 (G): H 7.928 7.928 8.045 -0.117 RESID 113 (A): N 124.374 124.374 120.305 4.069 RESID 113 (A): HA 4.263 4.263 4.010 0.253 RESID 113 (A): CA 53.404 53.404 52.720 0.684 RESID 113 (A): CB 18.713 18.713 19.544 -0.831 RESID 113 (A): H 8.211 8.211 8.121 0.090 RESID 114 (R): N 117.947 117.947 117.549 0.398 RESID 114 (R): HA 4.247 4.247 3.958 0.289 RESID 114 (R): CA 56.568 56.568 56.938 -0.370 RESID 114 (R): CB 30.389 30.389 29.067 1.322 RESID 114 (R): H 7.974 7.974 8.713 -0.739 RESID 115 (A): N 123.079 123.079 120.410 2.669 RESID 115 (A): HA 4.216 4.216 4.267 -0.051 RESID 115 (A): CA 52.783 52.783 52.027 0.756 RESID 115 (A): CB 18.915 18.915 19.577 -0.662 RESID 115 (A): H 7.969 7.969 7.500 0.469 RESID 116 (K): N 120.562 120.562 123.063 -2.501 RESID 116 (K): HA 4.239 4.239 4.267 -0.028 RESID 116 (K): CA 57.421 57.421 56.484 0.937 RESID 116 (K): CB 33.373 33.373 32.658 0.715 RESID 116 (K): H 8.310 8.310 8.370 -0.060 RESID 117 (E): N 121.115 121.115 125.214 -4.099 RESID 117 (E): HA 4.259 4.259 4.180 0.079 RESID 117 (E): CA 57.347 57.347 58.442 -1.095 RESID 117 (E): CB 30.037 30.037 29.519 0.518 RESID 117 (E): H 8.646 8.646 8.953 -0.307 RESID 118 (S): N 115.616 115.616 115.038 0.578 RESID 118 (S): HA 4.322 4.322 4.317 0.005 RESID 118 (S): CA 59.082 59.082 59.689 -0.607 RESID 118 (S): CB 63.624 63.624 63.410 0.214 RESID 118 (S): H 8.346 8.346 8.087 0.259 RESID 119 (L): N 122.984 122.984 120.160 2.824 RESID 119 (L): HA 4.308 4.308 4.513 -0.205 RESID 119 (L): CA 55.503 55.503 55.023 0.480 RESID 119 (L): CB 42.261 42.261 42.297 -0.036 RESID 119 (L): H 7.970 7.970 7.543 0.427 RESID 120 (D): N 120.516 120.516 117.458 3.058 RESID 120 (D): HA 4.610 4.610 4.285 0.325 RESID 120 (D): CA 54.452 54.452 55.246 -0.794 RESID 120 (D): CB 41.020 41.020 40.645 0.375 RESID 120 (D): H 8.149 8.149 7.980 0.169 RESID 121 (L): N 122.598 122.598 120.655 1.943 RESID 121 (L): HA 4.275 4.275 4.247 0.028 RESID 121 (L): CA 56.021 56.021 54.620 1.401 RESID 121 (L): CB 42.054 42.054 40.847 1.207 RESID 121 (L): H 8.111 8.111 8.297 -0.186 RESID 122 (R): N 119.425 119.425 119.202 0.223 RESID 122 (R): HA 4.247 4.247 3.902 0.345 RESID 122 (R): CA 56.615 56.615 56.394 0.221 RESID 122 (R): CB 30.436 30.436 27.534 2.902 RESID 122 (R): H 8.131 8.131 8.059 0.072 RESID 123 (A): CA 53.144 53.144 52.690 0.454 RESID 123 (A): CB 19.123 19.123 19.841 -0.718 RESID 124 (H): N 117.075 117.075 118.402 -1.327 RESID 124 (H): CA 56.097 56.097 55.941 0.156 RESID 124 (H): CB 30.425 30.425 30.053 0.372 RESID 124 (H): H 8.185 8.185 8.563 -0.378 RESID 125 (L): HA 4.354 4.354 4.306 0.048 RESID 125 (L): CA 55.257 55.257 55.173 0.084 RESID 125 (L): CB 42.301 42.301 42.334 -0.033 N HA C CA CB H RESID -7 (G): 1.764 ----- ----- 1.015 ----- 0.816 RESID 0 (D): -0.468 0.324 ----- -0.349 0.810 0.065 RESID 1 (M): 4.085 -0.089 ----- -0.315 -0.856 0.119 RESID 2 (D): -2.209 0.108 ----- -1.547 0.672 ----- RESID 3 (D): 0.198 0.053 ----- -0.616 0.301 -0.189 RESID 4 (I): 0.447 0.215 ----- -0.774 -0.174 0.543 RESID 5 (Y): 0.594 0.410 ----- -1.794 -0.720 0.269 RESID 6 (K): 1.795 0.190 ----- 0.440 0.341 -0.318 RESID 7 (A): -1.113 0.082 ----- -0.340 -0.159 -0.394 RESID 8 (A): -1.841 0.282 ----- -0.270 0.631 -0.121 RESID 9 (V): 0.555 0.143 ----- 0.366 0.138 0.667 RESID 10 (E): 0.348 0.163 ----- -0.470 -0.299 0.027 RESID 11 (Q): -1.531 0.208 ----- -1.675 -0.239 -0.668 RESID 12 (L): -0.216 0.310 ----- 0.392 1.152 -0.487 RESID 13 (T): 2.443 -0.077 ----- 1.010 0.097 1.081 RESID 14 (E): 0.900 0.038 ----- -0.898 -0.205 0.147 RESID 15 (E): -1.627 0.044 ----- 1.019 -0.207 0.477 RESID 16 (Q): 0.869 -0.484 ----- 0.418 1.209 0.222 RESID 17 (K): -1.109 0.031 ----- 2.063 0.128 0.111 RESID 18 (N): -0.940 0.051 ----- -0.490 -0.772 0.341 RESID 19 (E): 3.206 0.116 ----- 0.400 -0.178 0.209 RESID 20 (F): -2.519 0.524 ----- -1.579 -0.770 -0.142 RESID 21 (K): 2.442 -0.114 ----- -1.384 -0.629 0.381 RESID 22 (A): 0.144 0.111 ----- ----- -0.521 0.038 RESID 23 (A): -1.605 -0.037 ----- 0.420 0.552 0.174 RESID 24 (F): 1.855 -0.536 ----- 1.368 0.402 0.144 RESID 25 (D): -2.790 0.042 ----- -0.321 -0.898 0.303 RESID 26 (I): 0.482 0.156 ----- -1.081 -0.555 -0.165 RESID 27 (F): 4.127 ----- ----- -0.974 1.332 0.052 RESID 28 (V): -6.598 0.042 ----- 1.356 1.130 -0.332 RESID 29 (L): 2.241 -0.069 ----- 1.161 0.001 -0.210 RESID 30 (G): 0.749 ----- ----- 0.588 ----- 0.481 RESID 31 (A): 0.023 -0.112 ----- 1.597 0.819 0.517 RESID 32 (E): 1.318 0.101 ----- 0.513 0.215 0.424 RESID 33 (D): -0.841 0.277 ----- -1.638 0.753 -0.030 RESID 34 (G): -2.631 ----- ----- 1.053 ----- -0.428 RESID 35 (S): -1.198 -0.337 ----- 0.715 0.059 0.020 RESID 36 (I): -4.626 -0.416 ----- 3.545 3.423 0.770 RESID 37 (S): 5.322 0.315 ----- 0.802 2.492 1.465 RESID 38 (T): -1.835 0.352 ----- 0.764 -0.350 0.239 RESID 39 (K): 1.831 0.057 ----- 0.050 0.195 -0.153 RESID 40 (E): 0.342 0.130 ----- 1.921 1.121 -0.503 RESID 41 (L): -1.275 -0.003 ----- 0.376 0.124 0.342 RESID 42 (G): -0.467 ----- ----- 1.151 ----- -0.194 RESID 43 (K): -1.185 -0.015 ----- 0.606 0.039 -0.366 RESID 44 (V): 0.401 0.021 ----- 0.040 0.251 0.122 RESID 45 (M): -0.779 0.081 ----- -0.206 -0.112 1.018 RESID 46 (R): -0.218 0.434 ----- 0.397 -0.151 -0.140 RESID 47 (M): 2.920 0.040 ----- 0.396 0.068 0.125 RESID 48 (L): 0.504 0.008 ----- -0.763 -0.215 -0.291 RESID 49 (G): 1.735 ----- ----- 1.150 ----- 0.252 RESID 50 (Q): -2.847 0.026 ----- -0.858 -0.371 -0.045 RESID 51 (N): -6.915 0.096 ----- 1.250 -0.040 0.081 RESID 52 (P): ----- 0.049 ----- ----- ----- ----- RESID 53 (T): 0.927 ----- ----- ----- ----- 0.742 RESID 54 (P): ----- -0.102 ----- 0.932 0.016 ----- RESID 55 (E): -0.521 -0.032 ----- 0.690 -0.443 -0.165 RESID 56 (E): 1.921 -0.322 ----- 0.495 0.387 0.179 RESID 57 (L): -1.092 -0.005 ----- -1.488 0.862 0.560 RESID 58 (Q): 0.976 -0.275 ----- -0.455 0.454 -0.145 RESID 59 (E): -1.592 0.098 ----- 0.227 0.086 0.380 RESID 60 (M): -1.410 -0.031 ----- 0.191 1.901 -0.221 RESID 61 (I): -2.190 0.027 ----- -1.014 -0.022 -0.144 RESID 62 (D): -1.383 0.069 ----- 0.301 -0.144 0.629 RESID 63 (E): -2.532 -0.064 ----- 0.110 0.368 -0.160 RESID 64 (V): -5.052 0.316 ----- -3.250 0.792 -0.865 RESID 65 (D): 2.106 0.234 ----- -2.383 -0.995 -0.186 RESID 66 (E): 4.023 -0.012 ----- 0.020 0.760 -0.744 RESID 67 (D): -0.911 -0.109 ----- 0.131 -0.718 0.072 RESID 68 (G): 0.711 ----- ----- 1.111 ----- -0.273 RESID 69 (S): 0.493 0.067 ----- 0.895 0.721 -0.118 RESID 70 (G): 6.205 ----- ----- 0.412 ----- 1.471 RESID 71 (T): -9.242 0.385 ----- -3.080 1.605 0.019 RESID 72 (V): 1.736 0.209 ----- 0.431 1.346 1.116 RESID 73 (D): 2.136 -0.002 ----- 0.087 -1.610 0.738 RESID 74 (F): -2.240 -0.513 ----- -0.728 -0.908 -0.486 RESID 75 (D): -1.667 -0.271 ----- 0.216 -0.243 -0.894 RESID 76 (E): 0.795 -0.100 ----- -0.713 0.818 -0.159 RESID 77 (F): 0.113 -0.488 ----- -0.243 0.916 0.118 RESID 78 (L): 0.140 -0.426 ----- -0.358 0.000 0.412 RESID 79 (V): -3.071 -0.149 ----- -0.647 -0.378 -0.397 RESID 80 (M): 0.906 -0.194 ----- -1.196 -1.407 -0.904 RESID 81 (M): ----- ----- ----- ----- ----- 0.276 RESID 86 (K): -4.201 0.337 ----- -1.977 0.186 -0.771 RESID 87 (D): 1.688 0.296 ----- -2.168 0.919 0.069 RESID 88 (D): 3.089 0.281 ----- -2.119 0.598 -0.241 RESID 89 (S): 0.698 0.063 ----- -1.573 0.585 0.325 RESID 90 (E): 0.197 0.103 ----- -0.778 -0.325 0.706 RESID 91 (N): 2.555 0.357 ----- -0.470 1.352 0.186 RESID 95 (Q): ----- -0.649 ----- 2.321 -2.530 ----- RESID 96 (G): -1.838 ----- ----- 1.514 ----- -0.446 RESID 97 (R): 0.139 0.322 ----- -0.914 1.198 0.093 RESID 99 (V): ----- 0.266 ----- -2.024 -1.292 ----- RESID 100 (R): 3.429 0.057 ----- 0.006 ----- 0.037 RESID 102 (S): ----- -0.305 ----- -0.841 0.963 ----- RESID 103 (A): -1.170 0.023 ----- 0.788 -0.410 0.292 RESID 104 (D): -4.415 0.009 ----- -0.295 1.053 0.049 RESID 105 (A): 1.007 -0.117 ----- 0.150 -0.050 -0.178 RESID 106 (M): -0.435 -0.203 ----- 2.088 0.915 0.408 RESID 107 (M): -2.650 0.507 ----- -2.055 -0.939 -0.268 RESID 108 (Q): -1.246 0.050 ----- -0.331 -0.201 0.262 RESID 109 (A): -1.174 -0.030 ----- 0.220 -0.061 0.040 RESID 110 (L): -2.082 0.050 ----- -0.064 0.399 0.033 RESID 111 (L): ----- ----- ----- -0.990 0.450 ----- RESID 112 (G): 6.535 ----- ----- 2.070 ----- -0.117 RESID 113 (A): 4.069 0.253 ----- 0.684 -0.831 0.090 RESID 114 (R): 0.398 0.289 ----- -0.370 1.322 -0.739 RESID 115 (A): 2.669 -0.051 ----- 0.756 -0.662 0.469 RESID 116 (K): -2.501 -0.028 ----- 0.937 0.715 -0.060 RESID 117 (E): -4.099 0.079 ----- -1.095 0.518 -0.307 RESID 118 (S): 0.578 0.005 ----- -0.607 0.214 0.259 RESID 119 (L): 2.824 -0.205 ----- 0.480 -0.036 0.427 RESID 120 (D): 3.058 0.325 ----- -0.794 0.375 0.169 RESID 121 (L): 1.943 0.028 ----- 1.401 1.207 -0.186 RESID 122 (R): 0.223 0.345 ----- 0.221 2.902 0.072 RESID 123 (A): ----- ----- ----- 0.454 -0.718 ----- RESID 124 (H): -1.327 ----- ----- 0.156 0.372 -0.378 RESID 125 (L): ----- 0.048 ----- 0.084 -0.033 ----- DATA CS_STAT_INFO N RMS: 2.510 ppm Count: 114 Average Difference: 0.034 +/- 2.521 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 126 Average Difference: -0.076 +/- 0.242 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: 1.166 ppm Count: 120 Average Difference: 0.085 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 0.947 ppm Count: 110 Average Difference: -0.257 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 115 Average Difference: -0.087 +/- 0.445 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID -9 (H): CB 30.577 30.577 28.345 2.232 RESID -7 (G): N 108.818 108.818 107.722 1.096 RESID -7 (G): CA 45.184 45.184 44.494 0.690 RESID -7 (G): H 8.330 8.330 8.479 -0.149 RESID 0 (D): N 115.716 115.716 115.906 -0.190 RESID 0 (D): HA 4.488 4.488 4.522 -0.034 RESID 0 (D): CA 58.683 58.683 58.118 0.565 RESID 0 (D): CB 63.996 63.996 63.875 0.121 RESID 0 (D): H 8.155 8.155 8.470 -0.315 RESID 1 (M): N 121.815 121.815 122.194 -0.379 RESID 1 (M): HA 4.450 4.450 4.405 0.045 RESID 1 (M): CA 55.996 55.996 57.209 -1.214 RESID 1 (M): CB 32.334 32.334 31.492 0.842 RESID 1 (M): H 8.553 8.553 8.474 0.079 RESID 2 (D): N 119.828 119.828 120.065 -0.237 RESID 2 (D): HA 4.481 4.481 4.439 0.042 RESID 2 (D): CA 56.123 56.123 57.007 -0.884 RESID 2 (D): CB 41.111 41.111 39.700 1.411 RESID 3 (D): N 119.912 119.912 120.489 -0.577 RESID 3 (D): HA 4.476 4.476 4.434 0.042 RESID 3 (D): CA 56.220 56.220 56.734 -0.514 RESID 3 (D): CB 40.942 40.942 40.451 0.491 RESID 3 (D): H 8.098 8.098 7.895 0.203 RESID 4 (I): N 120.617 120.617 120.785 -0.168 RESID 4 (I): HA 3.847 3.847 3.646 0.201 RESID 4 (I): CA 63.837 63.837 64.189 -0.352 RESID 4 (I): CB 37.788 37.788 38.126 -0.338 RESID 4 (I): H 7.897 7.897 7.620 0.277 RESID 5 (Y): N 121.116 121.116 119.747 1.369 RESID 5 (Y): HA 4.308 4.308 3.932 0.376 RESID 5 (Y): CA 60.251 60.251 62.285 -2.034 RESID 5 (Y): CB 37.589 37.589 38.182 -0.593 RESID 5 (Y): H 7.961 7.961 7.875 0.086 RESID 6 (K): N 120.005 120.005 119.690 0.315 RESID 6 (K): HA 3.923 3.923 3.819 0.104 RESID 6 (K): CA 59.544 59.544 59.513 0.031 RESID 6 (K): CB 32.355 32.355 32.201 0.154 RESID 6 (K): H 8.008 8.008 8.070 -0.062 RESID 7 (A): N 120.589 120.589 121.157 -0.568 RESID 7 (A): HA 4.154 4.154 4.064 0.090 RESID 7 (A): CA 54.517 54.517 54.836 -0.319 RESID 7 (A): CB 18.086 18.086 18.021 0.065 RESID 7 (A): H 7.816 7.816 7.813 0.003 RESID 8 (A): N 120.065 120.065 121.558 -1.493 RESID 8 (A): HA 4.154 4.154 3.939 0.215 RESID 8 (A): CA 54.698 54.698 54.952 -0.254 RESID 8 (A): CB 18.483 18.483 18.549 -0.066 RESID 8 (A): H 7.622 7.622 8.020 -0.398 RESID 9 (V): N 118.101 118.101 114.099 4.002 RESID 9 (V): HA 3.559 3.559 3.934 -0.375 RESID 9 (V): CA 66.034 66.034 64.824 1.210 RESID 9 (V): CB 31.682 31.682 31.314 0.367 RESID 9 (V): H 7.974 7.974 7.440 0.534 RESID 10 (E): N 118.217 118.217 119.878 -1.661 RESID 10 (E): HA 4.127 4.127 4.034 0.093 RESID 10 (E): CA 58.269 58.269 58.753 -0.484 RESID 10 (E): CB 29.564 29.564 29.555 0.008 RESID 10 (E): H 7.682 7.682 8.016 -0.334 RESID 11 (Q): N 114.903 114.903 115.863 -0.960 RESID 11 (Q): HA 4.323 4.323 4.247 0.076 RESID 11 (Q): CA 55.652 55.652 56.955 -1.303 RESID 11 (Q): CB 29.447 29.447 30.071 -0.624 RESID 11 (Q): H 7.404 7.404 7.748 -0.344 RESID 12 (L): N 120.467 120.467 120.112 0.355 RESID 12 (L): HA 4.582 4.582 4.606 -0.024 RESID 12 (L): CA 54.997 54.997 53.181 1.816 RESID 12 (L): CB 43.566 43.566 43.620 -0.054 RESID 12 (L): H 7.354 7.354 7.740 -0.386 RESID 13 (T): N 113.431 113.431 113.699 -0.268 RESID 13 (T): HA 4.462 4.462 4.268 0.194 RESID 13 (T): CA 60.759 60.759 61.890 -1.131 RESID 13 (T): CB 71.101 71.101 70.120 0.981 RESID 13 (T): H 8.844 8.844 8.467 0.377 RESID 14 (E): N 121.790 121.790 123.144 -1.354 RESID 14 (E): HA 3.963 3.963 3.964 -0.001 RESID 14 (E): CA 59.874 59.874 60.293 -0.419 RESID 14 (E): CB 29.318 29.318 29.719 -0.401 RESID 14 (E): H 9.013 9.013 8.825 0.188 RESID 15 (E): N 117.495 117.495 118.381 -0.886 RESID 15 (E): HA 4.060 4.060 3.988 0.072 RESID 15 (E): CA 60.332 60.332 59.495 0.837 RESID 15 (E): CB 29.176 29.176 29.227 -0.051 RESID 15 (E): H 8.653 8.653 8.478 0.175 RESID 16 (Q): N 119.205 119.205 119.169 0.036 RESID 16 (Q): HA 3.857 3.857 4.144 -0.287 RESID 16 (Q): CA 58.948 58.948 58.555 0.393 RESID 16 (Q): CB 29.731 29.731 28.480 1.251 RESID 16 (Q): H 7.839 7.839 7.822 0.017 RESID 17 (K): N 119.027 119.027 120.137 -1.110 RESID 17 (K): HA 4.024 4.024 4.009 0.015 RESID 17 (K): CA 61.688 61.688 59.462 2.226 RESID 17 (K): CB 32.056 32.056 32.178 -0.122 RESID 17 (K): H 8.539 8.539 7.923 0.616 RESID 18 (N): N 117.428 117.428 118.201 -0.773 RESID 18 (N): HA 4.562 4.562 4.441 0.121 RESID 18 (N): CA 56.173 56.173 56.962 -0.788 RESID 18 (N): CB 37.804 37.804 38.557 -0.753 RESID 18 (N): H 8.552 8.552 8.237 0.315 RESID 19 (E): N 123.611 123.611 121.139 2.472 RESID 19 (E): HA 4.205 4.205 4.065 0.140 RESID 19 (E): CA 59.798 59.798 59.401 0.397 RESID 19 (E): CB 29.406 29.406 29.712 -0.306 RESID 19 (E): H 8.012 8.012 8.068 -0.056 RESID 20 (F): N 117.357 117.357 119.952 -2.595 RESID 20 (F): HA 4.854 4.854 4.328 0.526 RESID 20 (F): CA 60.733 60.733 61.366 -0.633 RESID 20 (F): CB 38.322 38.322 39.353 -1.031 RESID 20 (F): H 8.320 8.320 8.340 -0.020 RESID 21 (K): N 122.064 122.064 120.600 1.464 RESID 21 (K): HA 4.025 4.025 4.105 -0.080 RESID 21 (K): CA 58.674 58.674 60.072 -1.398 RESID 21 (K): CB 31.684 31.684 32.257 -0.573 RESID 21 (K): H 8.864 8.864 8.273 0.591 RESID 22 (A): N 121.827 121.827 120.531 1.296 RESID 22 (A): HA 4.213 4.213 4.237 -0.024 RESID 22 (A): CB 17.731 17.731 18.230 -0.499 RESID 22 (A): H 8.009 8.009 7.689 0.320 RESID 23 (A): N 119.945 119.945 121.309 -1.364 RESID 23 (A): HA 4.129 4.129 4.114 0.015 RESID 23 (A): CA 55.339 55.339 54.562 0.777 RESID 23 (A): CB 18.986 18.986 18.264 0.722 RESID 23 (A): H 8.178 8.178 7.574 0.604 RESID 24 (F): N 121.275 121.275 120.074 1.201 RESID 24 (F): HA 3.538 3.538 4.047 -0.509 RESID 24 (F): CA 62.413 62.413 61.321 1.092 RESID 24 (F): CB 39.741 39.741 39.302 0.439 RESID 24 (F): H 8.925 8.925 8.862 0.063 RESID 25 (D): N 117.407 117.407 120.121 -2.714 RESID 25 (D): HA 4.264 4.264 4.516 -0.252 RESID 25 (D): CA 57.014 57.014 56.922 0.092 RESID 25 (D): CB 39.897 39.897 40.496 -0.599 RESID 25 (D): H 8.714 8.714 8.141 0.573 RESID 26 (I): N 119.320 119.320 119.088 0.232 RESID 26 (I): HA 3.817 3.817 3.680 0.137 RESID 26 (I): CA 63.414 63.414 64.178 -0.764 RESID 26 (I): CB 37.442 37.442 38.028 -0.586 RESID 26 (I): H 7.337 7.337 7.559 -0.222 RESID 27 (F): N 123.734 123.734 117.166 6.568 RESID 27 (F): CA 60.576 60.576 60.722 -0.146 RESID 27 (F): CB 40.618 40.618 37.980 2.638 RESID 27 (F): H 8.139 8.139 7.911 0.228 RESID 28 (V): N 105.007 105.007 117.504 -12.497 RESID 28 (V): HA 4.083 4.083 3.890 0.193 RESID 28 (V): CA 61.156 61.156 61.009 0.147 RESID 28 (V): CB 31.392 31.392 30.363 1.029 RESID 28 (V): H 7.505 7.505 6.969 0.536 RESID 29 (L): N 126.175 126.175 125.070 1.105 RESID 29 (L): HA 4.095 4.095 4.176 -0.081 RESID 29 (L): CA 57.496 57.496 55.597 1.899 RESID 29 (L): CB 41.575 41.575 41.403 0.172 RESID 29 (L): H 7.274 7.274 7.328 -0.054 RESID 30 (G): N 113.173 113.173 113.787 -0.614 RESID 30 (G): CA 45.540 45.540 45.249 0.291 RESID 30 (G): H 8.950 8.950 8.100 0.850 RESID 31 (A): N 124.109 124.109 121.258 2.851 RESID 31 (A): HA 4.457 4.457 4.166 0.291 RESID 31 (A): CA 52.228 52.228 52.459 -0.231 RESID 31 (A): CB 19.922 19.922 19.511 0.411 RESID 31 (A): H 8.131 8.131 7.406 0.725 RESID 32 (E): N 124.956 124.956 123.472 1.484 RESID 32 (E): HA 4.100 4.100 4.114 -0.014 RESID 32 (E): CA 59.093 59.093 58.678 0.415 RESID 32 (E): CB 29.886 29.886 29.774 0.112 RESID 32 (E): H 9.204 9.204 8.776 0.428 RESID 33 (D): N 115.544 115.544 116.458 -0.914 RESID 33 (D): HA 4.765 4.765 4.791 -0.026 RESID 33 (D): CA 53.071 53.071 53.809 -0.738 RESID 33 (D): CB 41.383 41.383 41.471 -0.088 RESID 33 (D): H 8.156 8.156 8.288 -0.132 RESID 34 (G): N 105.580 105.580 108.426 -2.846 RESID 34 (G): CA 46.739 46.739 45.468 1.271 RESID 34 (G): H 7.582 7.582 8.171 -0.589 RESID 35 (S): N 113.292 113.292 113.964 -0.672 RESID 35 (S): HA 4.960 4.960 4.713 0.247 RESID 35 (S): CA 57.390 57.390 57.151 0.239 RESID 35 (S): CB 66.240 66.240 66.867 -0.627 RESID 35 (S): H 7.584 7.584 7.590 -0.006 RESID 36 (I): N 119.513 119.513 122.154 -2.641 RESID 36 (I): HA 3.763 3.763 4.018 -0.255 RESID 36 (I): CA 63.288 63.288 62.522 0.766 RESID 36 (I): CB 39.605 39.605 37.977 1.628 RESID 36 (I): H 9.028 9.028 8.047 0.981 RESID 37 (S): N 126.146 126.146 121.996 4.150 RESID 37 (S): HA 5.198 5.198 4.816 0.382 RESID 37 (S): CA 57.010 57.010 55.914 1.096 RESID 37 (S): CB 67.563 67.563 65.436 2.127 RESID 37 (S): H 9.571 9.571 8.291 1.280 RESID 38 (T): N 111.059 111.059 117.804 -6.745 RESID 38 (T): HA 4.514 4.514 4.066 0.448 RESID 38 (T): CA 66.653 66.653 65.482 1.171 RESID 38 (T): CB 68.362 68.362 68.702 -0.340 RESID 38 (T): H 8.794 8.794 8.968 -0.174 RESID 39 (K): N 123.369 123.369 119.868 3.501 RESID 39 (K): HA 4.056 4.056 4.012 0.044 RESID 39 (K): CA 59.766 59.766 59.691 0.075 RESID 39 (K): CB 32.203 32.203 32.167 0.036 RESID 39 (K): H 8.044 8.044 7.552 0.492 RESID 40 (E): N 119.970 119.970 119.070 0.900 RESID 40 (E): HA 4.174 4.174 4.068 0.106 RESID 40 (E): CA 61.272 61.272 58.619 2.653 RESID 40 (E): CB 30.192 30.192 29.387 0.805 RESID 40 (E): H 7.714 7.714 7.458 0.256 RESID 41 (L): N 119.088 119.088 120.540 -1.452 RESID 41 (L): HA 4.249 4.249 4.157 0.092 RESID 41 (L): CA 57.871 57.871 57.432 0.439 RESID 41 (L): CB 42.236 42.236 41.994 0.242 RESID 41 (L): H 8.375 8.375 8.475 -0.100 RESID 42 (G): N 106.311 106.311 106.531 -0.220 RESID 42 (G): CA 48.231 48.231 47.315 0.916 RESID 42 (G): H 8.581 8.581 8.339 0.242 RESID 43 (K): N 120.717 120.717 122.289 -1.572 RESID 43 (K): HA 3.971 3.971 4.043 -0.072 RESID 43 (K): CA 60.040 60.040 59.052 0.988 RESID 43 (K): CB 32.393 32.393 32.249 0.144 RESID 43 (K): H 7.293 7.293 7.432 -0.139 RESID 44 (V): N 119.884 119.884 119.733 0.151 RESID 44 (V): HA 3.641 3.641 3.630 0.011 RESID 44 (V): CA 66.444 66.444 66.519 -0.075 RESID 44 (V): CB 32.056 32.056 31.874 0.182 RESID 44 (V): H 7.560 7.560 7.459 0.101 RESID 45 (M): N 117.256 117.256 117.533 -0.277 RESID 45 (M): HA 4.179 4.179 4.164 0.015 RESID 45 (M): CA 57.934 57.934 57.392 0.542 RESID 45 (M): CB 31.407 31.407 31.238 0.170 RESID 45 (M): H 8.575 8.575 8.039 0.536 RESID 46 (R): N 118.652 118.652 121.161 -2.509 RESID 46 (R): HA 4.594 4.594 4.280 0.314 RESID 46 (R): CA 59.423 59.423 59.472 -0.049 RESID 46 (R): CB 29.860 29.860 30.107 -0.247 RESID 46 (R): H 8.080 8.080 8.241 -0.161 RESID 47 (M): N 122.632 122.632 117.238 5.394 RESID 47 (M): HA 4.179 4.179 4.256 -0.077 RESID 47 (M): CA 59.178 59.178 58.133 1.045 RESID 47 (M): CB 32.669 32.669 32.488 0.181 RESID 47 (M): H 7.864 7.864 7.626 0.238 RESID 48 (L): N 117.884 117.884 119.611 -1.727 RESID 48 (L): HA 4.362 4.362 4.117 0.245 RESID 48 (L): CA 54.538 54.538 55.581 -1.044 RESID 48 (L): CB 41.818 41.818 42.466 -0.648 RESID 48 (L): H 7.485 7.485 7.486 -0.001 RESID 49 (G): N 107.912 107.912 104.737 3.175 RESID 49 (G): CA 45.963 45.963 44.802 1.161 RESID 49 (G): H 7.884 7.884 7.562 0.322 RESID 50 (Q): N 117.606 117.606 120.380 -2.774 RESID 50 (Q): HA 4.501 4.501 4.598 -0.097 RESID 50 (Q): CA 53.392 53.392 54.321 -0.929 RESID 50 (Q): CB 30.773 30.773 31.610 -0.837 RESID 50 (Q): H 8.096 8.096 8.014 0.082 RESID 51 (N): N 116.663 116.663 120.403 -3.740 RESID 51 (N): HA 5.122 5.122 5.037 0.085 RESID 51 (N): CA 51.230 51.230 50.489 0.741 RESID 51 (N): CB 39.146 39.146 38.022 1.124 RESID 51 (N): H 8.693 8.693 8.590 0.103 RESID 52 (P): HA 4.689 4.689 4.528 0.161 RESID 53 (T): N 113.865 113.865 112.088 1.777 RESID 53 (T): H 8.985 8.985 8.135 0.850 RESID 54 (P): HA 4.186 4.186 4.369 -0.183 RESID 54 (P): CA 66.262 66.262 65.356 0.906 RESID 54 (P): CB 31.890 31.890 32.042 -0.152 RESID 55 (E): N 117.475 117.475 118.064 -0.589 RESID 55 (E): HA 4.044 4.044 4.067 -0.023 RESID 55 (E): CA 60.615 60.615 59.990 0.625 RESID 55 (E): CB 28.735 28.735 29.160 -0.424 RESID 55 (E): H 8.785 8.785 8.962 -0.177 RESID 56 (E): N 121.699 121.699 119.534 2.165 RESID 56 (E): HA 4.024 4.024 4.107 -0.083 RESID 56 (E): CA 59.255 59.255 58.797 0.458 RESID 56 (E): CB 30.096 30.096 29.366 0.730 RESID 56 (E): H 7.815 7.815 7.677 0.138 RESID 57 (L): N 118.421 118.421 120.574 -2.153 RESID 57 (L): HA 4.013 4.013 4.045 -0.032 RESID 57 (L): CA 56.562 56.562 58.105 -1.543 RESID 57 (L): CB 42.732 42.732 41.823 0.909 RESID 57 (L): H 8.246 8.246 7.720 0.526 RESID 58 (Q): N 118.349 118.349 119.039 -0.690 RESID 58 (Q): HA 3.697 3.697 3.885 -0.188 RESID 58 (Q): CA 58.337 58.337 59.368 -1.031 RESID 58 (Q): CB 28.568 28.568 28.669 -0.101 RESID 58 (Q): H 8.003 8.003 8.315 -0.312 RESID 59 (E): N 119.049 119.049 118.927 0.122 RESID 59 (E): HA 4.097 4.097 4.125 -0.028 RESID 59 (E): CA 59.641 59.641 59.042 0.599 RESID 59 (E): CB 29.621 29.621 29.366 0.255 RESID 59 (E): H 7.979 7.979 7.874 0.105 RESID 60 (M): N 117.492 117.492 119.013 -1.521 RESID 60 (M): HA 4.083 4.083 4.130 -0.047 RESID 60 (M): CA 59.764 59.764 59.821 -0.057 RESID 60 (M): CB 34.533 34.533 32.736 1.797 RESID 60 (M): H 7.776 7.776 7.876 -0.100 RESID 61 (I): N 118.035 118.035 120.903 -2.868 RESID 61 (I): HA 3.717 3.717 3.579 0.138 RESID 61 (I): CA 63.113 63.113 65.613 -2.500 RESID 61 (I): CB 36.290 36.290 37.446 -1.155 RESID 61 (I): H 7.564 7.564 8.346 -0.782 RESID 62 (D): N 119.355 119.355 120.278 -0.923 RESID 62 (D): HA 4.347 4.347 4.366 -0.019 RESID 62 (D): CA 57.676 57.676 57.458 0.218 RESID 62 (D): CB 40.352 40.352 39.955 0.398 RESID 62 (D): H 8.801 8.801 8.121 0.680 RESID 63 (E): N 116.439 116.439 119.069 -2.630 RESID 63 (E): HA 4.063 4.063 4.172 -0.109 RESID 63 (E): CA 58.821 58.821 58.645 0.176 RESID 63 (E): CB 30.124 30.124 29.619 0.505 RESID 63 (E): H 7.702 7.702 7.553 0.149 RESID 64 (V): N 112.796 112.796 117.041 -4.245 RESID 64 (V): HA 4.194 4.194 3.874 0.320 RESID 64 (V): CA 61.611 61.611 65.178 -3.567 RESID 64 (V): CB 32.664 32.664 31.900 0.764 RESID 64 (V): H 7.151 7.151 7.803 -0.652 RESID 65 (D): N 121.138 121.138 118.598 2.540 RESID 65 (D): HA 4.510 4.510 4.637 -0.127 RESID 65 (D): CA 53.565 53.565 55.343 -1.778 RESID 65 (D): CB 41.017 41.017 41.596 -0.579 RESID 65 (D): H 7.866 7.866 8.059 -0.193 RESID 66 (E): N 128.324 128.324 126.599 1.725 RESID 66 (E): HA 4.194 4.194 4.152 0.042 RESID 66 (E): CA 58.452 58.452 58.786 -0.334 RESID 66 (E): CB 31.113 31.113 30.014 1.099 RESID 66 (E): H 8.187 8.187 9.118 -0.931 RESID 67 (D): N 114.662 114.662 115.119 -0.457 RESID 67 (D): HA 4.690 4.690 4.638 0.052 RESID 67 (D): CA 52.760 52.760 53.252 -0.492 RESID 67 (D): CB 40.354 40.354 39.986 0.368 RESID 67 (D): H 8.111 8.111 8.248 -0.137 RESID 68 (G): N 109.084 109.084 107.877 1.207 RESID 68 (G): CA 47.136 47.136 46.213 0.923 RESID 68 (G): H 7.771 7.771 7.620 0.151 RESID 69 (S): N 117.283 117.283 116.898 0.385 RESID 69 (S): HA 4.217 4.217 4.288 -0.071 RESID 69 (S): CA 60.270 60.270 59.105 1.165 RESID 69 (S): CB 64.648 64.648 63.989 0.659 RESID 69 (S): H 8.632 8.632 9.014 -0.382 RESID 70 (G): N 116.242 116.242 110.400 5.842 RESID 70 (G): CA 45.488 45.488 45.431 0.057 RESID 70 (G): H 10.710 10.710 9.171 1.539 RESID 71 (T): N 106.843 106.843 110.865 -4.022 RESID 71 (T): HA 4.941 4.941 5.108 -0.167 RESID 71 (T): CA 58.422 58.422 59.534 -1.112 RESID 71 (T): CB 73.822 73.822 72.855 0.967 RESID 71 (T): H 7.551 7.551 7.621 -0.070 RESID 72 (V): N 127.231 127.231 123.340 3.891 RESID 72 (V): HA 5.074 5.074 4.735 0.339 RESID 72 (V): CA 61.797 61.797 61.507 0.290 RESID 72 (V): CB 33.925 33.925 32.429 1.496 RESID 72 (V): H 9.690 9.690 8.177 1.513 RESID 73 (D): N 129.232 129.232 127.594 1.638 RESID 73 (D): HA 5.092 5.092 4.962 0.130 RESID 73 (D): CA 52.381 52.381 53.190 -0.809 RESID 73 (D): CB 42.040 42.040 42.241 -0.201 RESID 73 (D): H 8.828 8.828 8.434 0.394 RESID 74 (F): N 118.313 118.313 119.556 -1.243 RESID 74 (F): HA 3.281 3.281 3.878 -0.597 RESID 74 (F): CA 61.369 61.369 64.054 -2.685 RESID 74 (F): CB 38.590 38.590 39.160 -0.570 RESID 74 (F): H 8.496 8.496 9.150 -0.654 RESID 75 (D): N 117.592 117.592 118.387 -0.795 RESID 75 (D): HA 3.924 3.924 4.340 -0.416 RESID 75 (D): CA 57.857 57.857 57.480 0.376 RESID 75 (D): CB 39.984 39.984 39.713 0.271 RESID 75 (D): H 7.708 7.708 8.747 -1.039 RESID 76 (E): N 120.100 120.100 121.258 -1.158 RESID 76 (E): HA 3.919 3.919 4.035 -0.116 RESID 76 (E): CA 58.410 58.410 58.733 -0.323 RESID 76 (E): CB 30.227 30.227 29.809 0.418 RESID 76 (E): H 8.267 8.267 7.866 0.401 RESID 77 (F): N 122.101 122.101 120.566 1.535 RESID 77 (F): HA 3.691 3.691 4.173 -0.482 RESID 77 (F): CA 60.916 60.916 61.207 -0.291 RESID 77 (F): CB 40.070 40.070 38.984 1.085 RESID 77 (F): H 8.760 8.760 8.626 0.134 RESID 78 (L): N 120.110 120.110 120.125 -0.015 RESID 78 (L): HA 3.227 3.227 3.728 -0.501 RESID 78 (L): CA 58.115 58.115 58.372 -0.257 RESID 78 (L): CB 41.610 41.610 41.783 -0.173 RESID 78 (L): H 8.404 8.404 8.072 0.332 RESID 79 (V): N 116.259 116.259 118.598 -2.339 RESID 79 (V): HA 3.207 3.207 3.485 -0.278 RESID 79 (V): CA 66.629 66.629 66.390 0.239 RESID 79 (V): CB 31.437 31.437 30.983 0.454 RESID 79 (V): H 7.132 7.132 7.522 -0.390 RESID 80 (M): N 118.429 118.429 119.658 -1.229 RESID 80 (M): HA 3.810 3.810 3.939 -0.129 RESID 80 (M): CA 57.828 57.828 58.935 -1.107 RESID 80 (M): CB 31.114 31.114 32.464 -1.350 RESID 80 (M): H 7.191 7.191 7.681 -0.490 RESID 81 (M): H 8.104 8.104 7.683 0.421 RESID 86 (K): N 118.058 118.058 122.795 -4.737 RESID 86 (K): HA 4.300 4.300 3.904 0.396 RESID 86 (K): CA 57.398 57.398 59.876 -2.478 RESID 86 (K): CB 32.846 32.846 32.643 0.203 RESID 86 (K): H 7.750 7.750 8.375 -0.625 RESID 87 (D): N 120.199 120.199 117.343 2.856 RESID 87 (D): HA 4.658 4.658 4.445 0.213 RESID 87 (D): CA 55.117 55.117 57.258 -2.141 RESID 87 (D): CB 41.376 41.376 40.136 1.240 RESID 87 (D): H 8.102 8.102 7.661 0.441 RESID 88 (D): N 121.497 121.497 119.115 2.382 RESID 88 (D): HA 4.690 4.690 4.404 0.286 RESID 88 (D): CA 54.666 54.666 56.753 -2.087 RESID 88 (D): CB 41.157 41.157 40.520 0.638 RESID 88 (D): H 8.363 8.363 8.365 -0.002 RESID 89 (S): N 115.602 115.602 114.257 1.345 RESID 89 (S): HA 4.347 4.347 4.180 0.167 RESID 89 (S): CA 59.571 59.571 61.092 -1.520 RESID 89 (S): CB 63.999 63.999 63.556 0.443 RESID 89 (S): H 8.251 8.251 8.256 -0.005 RESID 90 (E): N 121.265 121.265 121.232 0.033 RESID 90 (E): HA 4.230 4.230 4.124 0.106 RESID 90 (E): CA 57.052 57.052 58.461 -1.409 RESID 90 (E): CB 29.810 29.810 30.400 -0.590 RESID 90 (E): H 8.331 8.331 8.224 0.107 RESID 91 (N): N 118.544 118.544 113.504 5.040 RESID 91 (N): HA 4.655 4.655 4.605 0.050 RESID 91 (N): CA 53.461 53.461 52.611 0.850 RESID 91 (N): CB 39.208 39.208 40.251 -1.043 RESID 91 (N): H 8.131 8.131 8.344 -0.213 RESID 95 (Q): HA 3.993 3.993 4.597 -0.604 RESID 95 (Q): CA 56.411 56.411 55.574 0.837 RESID 95 (Q): CB 29.282 29.282 29.914 -0.632 RESID 96 (G): N 109.372 109.372 112.096 -2.724 RESID 96 (G): CA 45.688 45.688 45.050 0.638 RESID 96 (G): H 8.110 8.110 8.462 -0.352 RESID 97 (R): N 120.154 120.154 121.850 -1.696 RESID 97 (R): HA 4.467 4.467 3.882 0.585 RESID 97 (R): CA 55.566 55.566 56.646 -1.080 RESID 97 (R): CB 31.505 31.505 30.390 1.115 RESID 97 (R): H 7.966 7.966 8.632 -0.666 RESID 99 (V): HA 4.142 4.142 4.471 -0.329 RESID 99 (V): CA 62.039 62.039 59.952 2.087 RESID 99 (V): CB 30.875 30.875 35.060 -4.185 RESID 100 (R): N 125.661 125.661 121.551 4.110 RESID 100 (R): HA 4.501 4.501 4.474 0.027 RESID 100 (R): CA 55.557 55.557 56.276 -0.720 RESID 100 (R): H 8.379 8.379 8.497 -0.118 RESID 102 (S): HA 4.356 4.356 4.622 -0.266 RESID 102 (S): CA 57.361 57.361 56.812 0.549 RESID 102 (S): CB 65.237 65.237 64.840 0.397 RESID 103 (A): N 125.468 125.468 127.769 -2.301 RESID 103 (A): HA 4.011 4.011 4.128 -0.117 RESID 103 (A): CA 55.985 55.985 54.822 1.163 RESID 103 (A): CB 18.593 18.593 18.771 -0.178 RESID 103 (A): H 9.148 9.148 8.926 0.222 RESID 104 (D): N 115.217 115.217 119.439 -4.222 RESID 104 (D): HA 4.308 4.308 4.288 0.020 RESID 104 (D): CA 57.307 57.307 57.495 -0.188 RESID 104 (D): CB 40.978 40.978 40.302 0.676 RESID 104 (D): H 8.517 8.517 7.963 0.554 RESID 105 (A): N 122.884 122.884 121.949 0.935 RESID 105 (A): HA 4.080 4.080 4.236 -0.156 RESID 105 (A): CA 55.104 55.104 54.828 0.276 RESID 105 (A): CB 18.337 18.337 18.485 -0.148 RESID 105 (A): H 7.953 7.953 7.929 0.024 RESID 106 (M): N 118.710 118.710 119.660 -0.950 RESID 106 (M): HA 3.987 3.987 4.148 -0.161 RESID 106 (M): CA 59.704 59.704 58.102 1.602 RESID 106 (M): CB 33.450 33.450 32.671 0.779 RESID 106 (M): H 8.186 8.186 8.338 -0.152 RESID 107 (M): N 116.864 116.864 116.977 -0.113 RESID 107 (M): HA 4.446 4.446 4.142 0.304 RESID 107 (M): CA 57.649 57.649 58.839 -1.190 RESID 107 (M): CB 31.359 31.359 31.461 -0.102 RESID 107 (M): H 8.483 8.483 8.533 -0.050 RESID 108 (Q): N 117.959 117.959 120.528 -2.569 RESID 108 (Q): HA 4.009 4.009 3.948 0.061 RESID 108 (Q): CA 58.986 58.986 59.005 -0.020 RESID 108 (Q): CB 28.520 28.520 28.805 -0.285 RESID 108 (Q): H 8.359 8.359 7.754 0.605 RESID 109 (A): N 121.657 121.657 122.042 -0.385 RESID 109 (A): HA 4.139 4.139 4.038 0.101 RESID 109 (A): CA 54.765 54.765 54.927 -0.162 RESID 109 (A): CB 18.439 18.439 18.548 -0.109 RESID 109 (A): H 7.855 7.855 7.856 -0.001 RESID 110 (L): N 116.183 116.183 118.653 -2.470 RESID 110 (L): HA 4.125 4.125 3.975 0.150 RESID 110 (L): CA 57.432 57.432 57.121 0.311 RESID 110 (L): CB 42.632 42.632 41.939 0.693 RESID 110 (L): H 7.933 7.933 7.704 0.229 RESID 111 (L): CA 55.610 55.610 55.659 -0.049 RESID 111 (L): CB 42.892 42.892 41.531 1.361 RESID 112 (G): N 109.198 109.198 106.262 2.936 RESID 112 (G): CA 46.067 46.067 45.241 0.826 RESID 112 (G): H 7.928 7.928 7.268 0.660 RESID 113 (A): N 124.374 124.374 122.656 1.718 RESID 113 (A): HA 4.263 4.263 4.147 0.116 RESID 113 (A): CA 53.404 53.404 52.847 0.557 RESID 113 (A): CB 18.713 18.713 19.670 -0.957 RESID 113 (A): H 8.211 8.211 7.571 0.641 RESID 114 (R): N 117.947 117.947 124.843 -6.896 RESID 114 (R): HA 4.247 4.247 4.367 -0.120 RESID 114 (R): CA 56.568 56.568 55.215 1.353 RESID 114 (R): CB 30.389 30.389 31.009 -0.620 RESID 114 (R): H 7.974 7.974 8.396 -0.422 RESID 115 (A): N 123.079 123.079 122.039 1.040 RESID 115 (A): HA 4.216 4.216 4.154 0.062 RESID 115 (A): CA 52.783 52.783 51.751 1.032 RESID 115 (A): CB 18.915 18.915 18.742 0.173 RESID 115 (A): H 7.969 7.969 8.093 -0.124 RESID 116 (K): N 120.562 120.562 121.264 -0.702 RESID 116 (K): HA 4.239 4.239 4.325 -0.086 RESID 116 (K): CA 57.421 57.421 56.150 1.271 RESID 116 (K): CB 33.373 33.373 32.934 0.439 RESID 116 (K): H 8.310 8.310 8.276 0.034 RESID 117 (E): N 121.115 121.115 123.875 -2.760 RESID 117 (E): HA 4.259 4.259 4.120 0.139 RESID 117 (E): CA 57.347 57.347 58.618 -1.271 RESID 117 (E): CB 30.037 30.037 29.519 0.518 RESID 117 (E): H 8.646 8.646 8.988 -0.342 RESID 118 (S): N 115.616 115.616 114.484 1.132 RESID 118 (S): HA 4.322 4.322 4.229 0.093 RESID 118 (S): CA 59.082 59.082 60.509 -1.427 RESID 118 (S): CB 63.624 63.624 63.115 0.509 RESID 118 (S): H 8.346 8.346 8.026 0.320 RESID 119 (L): N 122.984 122.984 120.789 2.195 RESID 119 (L): HA 4.308 4.308 4.306 0.002 RESID 119 (L): CA 55.503 55.503 55.978 -0.475 RESID 119 (L): CB 42.261 42.261 42.431 -0.170 RESID 119 (L): H 7.970 7.970 7.548 0.422 RESID 120 (D): N 120.516 120.516 117.653 2.863 RESID 120 (D): HA 4.610 4.610 4.232 0.378 RESID 120 (D): CA 54.452 54.452 54.800 -0.348 RESID 120 (D): CB 41.020 41.020 39.136 1.884 RESID 120 (D): H 8.149 8.149 8.090 0.059 RESID 121 (L): N 122.598 122.598 115.660 6.938 RESID 121 (L): HA 4.275 4.275 4.008 0.267 RESID 121 (L): CA 56.021 56.021 55.847 0.174 RESID 121 (L): CB 42.054 42.054 43.013 -0.959 RESID 121 (L): H 8.111 8.111 7.913 0.198 RESID 122 (R): N 119.425 119.425 121.868 -2.443 RESID 122 (R): HA 4.247 4.247 4.235 0.012 RESID 122 (R): CA 56.615 56.615 55.751 0.864 RESID 122 (R): CB 30.436 30.436 31.023 -0.587 RESID 122 (R): H 8.131 8.131 8.435 -0.304 RESID 123 (A): CA 53.144 53.144 51.728 1.416 RESID 123 (A): CB 19.123 19.123 19.300 -0.177 RESID 124 (H): N 117.075 117.075 120.880 -3.805 RESID 124 (H): CA 56.097 56.097 55.484 0.613 RESID 124 (H): CB 30.425 30.425 32.232 -1.807 RESID 124 (H): H 8.185 8.185 8.519 -0.334 RESID 125 (L): HA 4.354 4.354 4.528 -0.174 RESID 125 (L): CA 55.257 55.257 55.024 0.233 RESID 125 (L): CB 42.301 42.301 41.974 0.327 N HA C CA CB H RESID -7 (G): 1.096 ----- ----- 0.690 ----- -0.149 RESID 0 (D): -0.190 -0.034 ----- 0.565 0.121 -0.315 RESID 1 (M): -0.379 0.045 ----- -1.214 0.842 0.079 RESID 2 (D): -0.237 0.042 ----- -0.884 1.411 ----- RESID 3 (D): -0.577 0.042 ----- -0.514 0.491 0.203 RESID 4 (I): -0.168 0.201 ----- -0.352 -0.338 0.277 RESID 5 (Y): 1.369 0.376 ----- -2.034 -0.593 0.086 RESID 6 (K): 0.315 0.104 ----- 0.031 0.154 -0.062 RESID 7 (A): -0.568 0.090 ----- -0.319 0.065 0.003 RESID 8 (A): -1.493 0.215 ----- -0.254 -0.066 -0.398 RESID 9 (V): 4.002 -0.375 ----- 1.210 0.367 0.534 RESID 10 (E): -1.661 0.093 ----- -0.484 0.008 -0.334 RESID 11 (Q): -0.960 0.076 ----- -1.303 -0.624 -0.344 RESID 12 (L): 0.355 -0.024 ----- 1.816 -0.054 -0.386 RESID 13 (T): -0.268 0.194 ----- -1.131 0.981 0.377 RESID 14 (E): -1.354 -0.001 ----- -0.419 -0.401 0.188 RESID 15 (E): -0.886 0.072 ----- 0.837 -0.051 0.175 RESID 16 (Q): 0.036 -0.287 ----- 0.393 1.251 0.017 RESID 17 (K): -1.110 0.015 ----- 2.226 -0.122 0.616 RESID 18 (N): -0.773 0.121 ----- -0.788 -0.753 0.315 RESID 19 (E): 2.472 0.140 ----- 0.397 -0.306 -0.056 RESID 20 (F): -2.595 0.526 ----- -0.633 -1.031 -0.020 RESID 21 (K): 1.464 -0.080 ----- -1.398 -0.573 0.591 RESID 22 (A): 1.296 -0.024 ----- ----- -0.499 0.320 RESID 23 (A): -1.364 0.015 ----- 0.777 0.722 0.604 RESID 24 (F): 1.201 -0.509 ----- 1.092 0.439 0.063 RESID 25 (D): -2.714 -0.252 ----- 0.092 -0.599 0.573 RESID 26 (I): 0.232 0.137 ----- -0.764 -0.586 -0.222 RESID 27 (F): 6.568 ----- ----- -0.146 2.638 0.228 RESID 28 (V): -12.497 0.193 ----- 0.147 1.029 0.536 RESID 29 (L): 1.105 -0.081 ----- 1.899 0.172 -0.054 RESID 30 (G): -0.614 ----- ----- 0.291 ----- 0.850 RESID 31 (A): 2.851 0.291 ----- -0.231 0.411 0.725 RESID 32 (E): 1.484 -0.014 ----- 0.415 0.112 0.428 RESID 33 (D): -0.914 -0.026 ----- -0.738 -0.088 -0.132 RESID 34 (G): -2.846 ----- ----- 1.271 ----- -0.589 RESID 35 (S): -0.672 0.247 ----- 0.239 -0.627 -0.006 RESID 36 (I): -2.641 -0.255 ----- 0.766 1.628 0.981 RESID 37 (S): 4.150 0.382 ----- 1.096 2.127 1.280 RESID 38 (T): -6.745 0.448 ----- 1.171 -0.340 -0.174 RESID 39 (K): 3.501 0.044 ----- 0.075 0.036 0.492 RESID 40 (E): 0.900 0.106 ----- 2.653 0.805 0.256 RESID 41 (L): -1.452 0.092 ----- 0.439 0.242 -0.100 RESID 42 (G): -0.220 ----- ----- 0.916 ----- 0.242 RESID 43 (K): -1.572 -0.072 ----- 0.988 0.144 -0.139 RESID 44 (V): 0.151 0.011 ----- -0.075 0.182 0.101 RESID 45 (M): -0.277 0.015 ----- 0.542 0.170 0.536 RESID 46 (R): -2.509 0.314 ----- -0.049 -0.247 -0.161 RESID 47 (M): 5.394 -0.077 ----- 1.045 0.181 0.238 RESID 48 (L): -1.727 0.245 ----- -1.044 -0.648 -0.001 RESID 49 (G): 3.175 ----- ----- 1.161 ----- 0.322 RESID 50 (Q): -2.774 -0.097 ----- -0.929 -0.837 0.082 RESID 51 (N): -3.740 0.085 ----- 0.741 1.124 0.103 RESID 52 (P): ----- 0.161 ----- ----- ----- ----- RESID 53 (T): 1.777 ----- ----- ----- ----- 0.850 RESID 54 (P): ----- -0.183 ----- 0.906 -0.152 ----- RESID 55 (E): -0.589 -0.023 ----- 0.625 -0.424 -0.177 RESID 56 (E): 2.165 -0.083 ----- 0.458 0.730 0.138 RESID 57 (L): -2.153 -0.032 ----- -1.543 0.909 0.526 RESID 58 (Q): -0.690 -0.188 ----- -1.031 -0.101 -0.312 RESID 59 (E): 0.122 -0.028 ----- 0.599 0.255 0.105 RESID 60 (M): -1.521 -0.047 ----- -0.057 1.797 -0.100 RESID 61 (I): -2.868 0.138 ----- -2.500 -1.155 -0.782 RESID 62 (D): -0.923 -0.019 ----- 0.218 0.398 0.680 RESID 63 (E): -2.630 -0.109 ----- 0.176 0.505 0.149 RESID 64 (V): -4.245 0.320 ----- -3.567 0.764 -0.652 RESID 65 (D): 2.540 -0.127 ----- -1.778 -0.579 -0.193 RESID 66 (E): 1.725 0.042 ----- -0.334 1.099 -0.931 RESID 67 (D): -0.457 0.052 ----- -0.492 0.368 -0.137 RESID 68 (G): 1.207 ----- ----- 0.923 ----- 0.151 RESID 69 (S): 0.385 -0.071 ----- 1.165 0.659 -0.382 RESID 70 (G): 5.842 ----- ----- 0.057 ----- 1.539 RESID 71 (T): -4.022 -0.167 ----- -1.112 0.967 -0.070 RESID 72 (V): 3.891 0.339 ----- 0.290 1.496 1.513 RESID 73 (D): 1.638 0.130 ----- -0.809 -0.201 0.394 RESID 74 (F): -1.243 -0.597 ----- -2.685 -0.570 -0.654 RESID 75 (D): -0.795 -0.416 ----- 0.376 0.271 -1.039 RESID 76 (E): -1.158 -0.116 ----- -0.323 0.418 0.401 RESID 77 (F): 1.535 -0.482 ----- -0.291 1.085 0.134 RESID 78 (L): -0.015 -0.501 ----- -0.257 -0.173 0.332 RESID 79 (V): -2.339 -0.278 ----- 0.239 0.454 -0.390 RESID 80 (M): -1.229 -0.129 ----- -1.107 -1.350 -0.490 RESID 81 (M): ----- ----- ----- ----- ----- 0.421 RESID 86 (K): -4.737 0.396 ----- -2.478 0.203 -0.625 RESID 87 (D): 2.856 0.213 ----- -2.141 1.240 0.441 RESID 88 (D): 2.382 0.286 ----- -2.087 0.638 -0.002 RESID 89 (S): 1.345 0.167 ----- -1.520 0.443 -0.005 RESID 90 (E): 0.033 0.106 ----- -1.409 -0.590 0.107 RESID 91 (N): 5.040 0.050 ----- 0.850 -1.043 -0.213 RESID 95 (Q): ----- -0.604 ----- 0.837 -0.632 ----- RESID 96 (G): -2.724 ----- ----- 0.638 ----- -0.352 RESID 97 (R): -1.696 0.585 ----- -1.080 1.115 -0.666 RESID 99 (V): ----- -0.329 ----- 2.087 -4.185 ----- RESID 100 (R): 4.110 0.027 ----- -0.720 ----- -0.118 RESID 102 (S): ----- -0.266 ----- 0.549 0.397 ----- RESID 103 (A): -2.301 -0.117 ----- 1.163 -0.178 0.222 RESID 104 (D): -4.222 0.020 ----- -0.188 0.676 0.554 RESID 105 (A): 0.935 -0.156 ----- 0.276 -0.148 0.024 RESID 106 (M): -0.950 -0.161 ----- 1.602 0.779 -0.152 RESID 107 (M): -0.113 0.304 ----- -1.190 -0.102 -0.050 RESID 108 (Q): -2.569 0.061 ----- -0.020 -0.285 0.605 RESID 109 (A): -0.385 0.101 ----- -0.162 -0.109 -0.001 RESID 110 (L): -2.470 0.150 ----- 0.311 0.693 0.229 RESID 111 (L): ----- ----- ----- -0.049 1.361 ----- RESID 112 (G): 2.936 ----- ----- 0.826 ----- 0.660 RESID 113 (A): 1.718 0.116 ----- 0.557 -0.957 0.641 RESID 114 (R): -6.896 -0.120 ----- 1.353 -0.620 -0.422 RESID 115 (A): 1.040 0.062 ----- 1.032 0.173 -0.124 RESID 116 (K): -0.702 -0.086 ----- 1.271 0.439 0.034 RESID 117 (E): -2.760 0.139 ----- -1.271 0.518 -0.342 RESID 118 (S): 1.132 0.093 ----- -1.427 0.509 0.320 RESID 119 (L): 2.195 0.002 ----- -0.475 -0.170 0.422 RESID 120 (D): 2.863 0.378 ----- -0.348 1.884 0.059 RESID 121 (L): 6.938 0.267 ----- 0.174 -0.959 0.198 RESID 122 (R): -2.443 0.012 ----- 0.864 -0.587 -0.304 RESID 123 (A): ----- ----- ----- 1.416 -0.177 ----- RESID 124 (H): -3.805 ----- ----- 0.613 -1.807 -0.334 RESID 125 (L): ----- -0.174 ----- 0.233 0.327 ----- DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 114 Average Difference: 0.155 +/- 2.761 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 126 Average Difference: -0.043 +/- 0.231 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: 1.099 ppm Count: 120 Average Difference: 0.015 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 0.894 ppm Count: 110 Average Difference: -0.152 +/- 0.885 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 115 Average Difference: -0.090 +/- 0.444 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID -9 (H): CB 30.577 30.577 30.628 -0.051 RESID -7 (G): N 108.818 108.818 107.928 0.890 RESID -7 (G): CA 45.184 45.184 45.267 -0.083 RESID -7 (G): H 8.330 8.330 8.584 -0.254 RESID 0 (D): N 115.716 115.716 116.913 -1.197 RESID 0 (D): HA 4.488 4.488 4.499 -0.011 RESID 0 (D): CA 58.683 58.683 58.349 0.334 RESID 0 (D): CB 63.996 63.996 63.604 0.392 RESID 0 (D): H 8.155 8.155 8.429 -0.274 RESID 1 (M): N 121.815 121.815 118.954 2.861 RESID 1 (M): HA 4.450 4.450 4.850 -0.400 RESID 1 (M): CA 55.996 55.996 54.273 1.723 RESID 1 (M): CB 32.334 32.334 32.859 -0.525 RESID 1 (M): H 8.553 8.553 8.570 -0.017 RESID 2 (D): N 119.828 119.828 125.514 -5.686 RESID 2 (D): HA 4.481 4.481 4.437 0.044 RESID 2 (D): CA 56.123 56.123 57.251 -1.128 RESID 2 (D): CB 41.111 41.111 40.913 0.198 RESID 3 (D): N 119.912 119.912 119.497 0.415 RESID 3 (D): HA 4.476 4.476 4.410 0.066 RESID 3 (D): CA 56.220 56.220 56.959 -0.739 RESID 3 (D): CB 40.942 40.942 40.391 0.551 RESID 3 (D): H 8.098 8.098 8.619 -0.521 RESID 4 (I): N 120.617 120.617 120.156 0.461 RESID 4 (I): HA 3.847 3.847 3.670 0.177 RESID 4 (I): CA 63.837 63.837 63.956 -0.119 RESID 4 (I): CB 37.788 37.788 37.769 0.019 RESID 4 (I): H 7.897 7.897 7.445 0.452 RESID 5 (Y): N 121.116 121.116 119.079 2.037 RESID 5 (Y): HA 4.308 4.308 3.991 0.317 RESID 5 (Y): CA 60.251 60.251 62.416 -2.165 RESID 5 (Y): CB 37.589 37.589 37.994 -0.405 RESID 5 (Y): H 7.961 7.961 7.527 0.434 RESID 6 (K): N 120.005 120.005 120.106 -0.101 RESID 6 (K): HA 3.923 3.923 3.897 0.026 RESID 6 (K): CA 59.544 59.544 59.526 0.017 RESID 6 (K): CB 32.355 32.355 32.398 -0.043 RESID 6 (K): H 8.008 8.008 8.456 -0.448 RESID 7 (A): N 120.589 120.589 121.614 -1.025 RESID 7 (A): HA 4.154 4.154 4.102 0.052 RESID 7 (A): CA 54.517 54.517 54.957 -0.440 RESID 7 (A): CB 18.086 18.086 18.293 -0.207 RESID 7 (A): H 7.816 7.816 8.095 -0.279 RESID 8 (A): N 120.065 120.065 121.490 -1.425 RESID 8 (A): HA 4.154 4.154 3.981 0.173 RESID 8 (A): CA 54.698 54.698 54.743 -0.045 RESID 8 (A): CB 18.483 18.483 18.348 0.135 RESID 8 (A): H 7.622 7.622 7.829 -0.207 RESID 9 (V): N 118.101 118.101 118.692 -0.591 RESID 9 (V): HA 3.559 3.559 3.495 0.064 RESID 9 (V): CA 66.034 66.034 67.206 -1.172 RESID 9 (V): CB 31.682 31.682 31.736 -0.054 RESID 9 (V): H 7.974 7.974 7.905 0.069 RESID 10 (E): N 118.217 118.217 118.417 -0.200 RESID 10 (E): HA 4.127 4.127 3.978 0.149 RESID 10 (E): CA 58.269 58.269 58.871 -0.602 RESID 10 (E): CB 29.564 29.564 29.835 -0.271 RESID 10 (E): H 7.682 7.682 7.841 -0.159 RESID 11 (Q): N 114.903 114.903 116.814 -1.911 RESID 11 (Q): HA 4.323 4.323 4.138 0.185 RESID 11 (Q): CA 55.652 55.652 57.514 -1.862 RESID 11 (Q): CB 29.447 29.447 29.630 -0.183 RESID 11 (Q): H 7.404 7.404 7.791 -0.387 RESID 12 (L): N 120.467 120.467 120.313 0.154 RESID 12 (L): HA 4.582 4.582 4.213 0.369 RESID 12 (L): CA 54.997 54.997 54.395 0.602 RESID 12 (L): CB 43.566 43.566 42.566 1.000 RESID 12 (L): H 7.354 7.354 7.936 -0.582 RESID 13 (T): N 113.431 113.431 110.295 3.136 RESID 13 (T): HA 4.462 4.462 4.539 -0.077 RESID 13 (T): CA 60.759 60.759 59.498 1.261 RESID 13 (T): CB 71.101 71.101 71.356 -0.255 RESID 13 (T): H 8.844 8.844 7.614 1.230 RESID 14 (E): N 121.790 121.790 120.778 1.012 RESID 14 (E): HA 3.963 3.963 3.994 -0.031 RESID 14 (E): CA 59.874 59.874 60.172 -0.298 RESID 14 (E): CB 29.318 29.318 29.476 -0.158 RESID 14 (E): H 9.013 9.013 8.851 0.162 RESID 15 (E): N 117.495 117.495 118.548 -1.053 RESID 15 (E): HA 4.060 4.060 4.024 0.036 RESID 15 (E): CA 60.332 60.332 59.290 1.042 RESID 15 (E): CB 29.176 29.176 29.244 -0.068 RESID 15 (E): H 8.653 8.653 8.201 0.452 RESID 16 (Q): N 119.205 119.205 118.134 1.071 RESID 16 (Q): HA 3.857 3.857 4.104 -0.247 RESID 16 (Q): CA 58.948 58.948 58.488 0.460 RESID 16 (Q): CB 29.731 29.731 28.256 1.476 RESID 16 (Q): H 7.839 7.839 7.511 0.328 RESID 17 (K): N 119.027 119.027 119.906 -0.879 RESID 17 (K): HA 4.024 4.024 3.919 0.105 RESID 17 (K): CA 61.688 61.688 59.800 1.888 RESID 17 (K): CB 32.056 32.056 32.184 -0.128 RESID 17 (K): H 8.539 8.539 7.983 0.556 RESID 18 (N): N 117.428 117.428 118.092 -0.664 RESID 18 (N): HA 4.562 4.562 4.470 0.092 RESID 18 (N): CA 56.173 56.173 56.531 -0.357 RESID 18 (N): CB 37.804 37.804 38.226 -0.422 RESID 18 (N): H 8.552 8.552 7.892 0.660 RESID 19 (E): N 123.611 123.611 120.551 3.060 RESID 19 (E): HA 4.205 4.205 4.156 0.049 RESID 19 (E): CA 59.798 59.798 59.217 0.581 RESID 19 (E): CB 29.406 29.406 29.858 -0.452 RESID 19 (E): H 8.012 8.012 7.902 0.110 RESID 20 (F): N 117.357 117.357 118.707 -1.350 RESID 20 (F): HA 4.854 4.854 4.394 0.460 RESID 20 (F): CA 60.733 60.733 60.501 0.232 RESID 20 (F): CB 38.322 38.322 38.646 -0.324 RESID 20 (F): H 8.320 8.320 8.939 -0.619 RESID 21 (K): N 122.064 122.064 120.432 1.632 RESID 21 (K): HA 4.025 4.025 4.133 -0.108 RESID 21 (K): CA 58.674 58.674 59.518 -0.844 RESID 21 (K): CB 31.684 31.684 31.983 -0.299 RESID 21 (K): H 8.864 8.864 8.012 0.852 RESID 22 (A): N 121.827 121.827 121.182 0.645 RESID 22 (A): HA 4.213 4.213 4.183 0.030 RESID 22 (A): CB 17.731 17.731 18.184 -0.453 RESID 22 (A): H 8.009 8.009 7.599 0.410 RESID 23 (A): N 119.945 119.945 121.453 -1.508 RESID 23 (A): HA 4.129 4.129 4.146 -0.017 RESID 23 (A): CA 55.339 55.339 54.899 0.440 RESID 23 (A): CB 18.986 18.986 18.345 0.641 RESID 23 (A): H 8.178 8.178 7.586 0.592 RESID 24 (F): N 121.275 121.275 119.014 2.261 RESID 24 (F): HA 3.538 3.538 3.873 -0.335 RESID 24 (F): CA 62.413 62.413 61.862 0.551 RESID 24 (F): CB 39.741 39.741 39.128 0.613 RESID 24 (F): H 8.925 8.925 8.184 0.741 RESID 25 (D): N 117.407 117.407 119.308 -1.901 RESID 25 (D): HA 4.264 4.264 4.297 -0.033 RESID 25 (D): CA 57.014 57.014 57.802 -0.788 RESID 25 (D): CB 39.897 39.897 40.483 -0.586 RESID 25 (D): H 8.714 8.714 8.195 0.519 RESID 26 (I): N 119.320 119.320 118.952 0.368 RESID 26 (I): HA 3.817 3.817 3.659 0.158 RESID 26 (I): CA 63.414 63.414 64.707 -1.293 RESID 26 (I): CB 37.442 37.442 38.019 -0.577 RESID 26 (I): H 7.337 7.337 7.433 -0.096 RESID 27 (F): N 123.734 123.734 118.365 5.369 RESID 27 (F): CA 60.576 60.576 61.565 -0.989 RESID 27 (F): CB 40.618 40.618 39.351 1.267 RESID 27 (F): H 8.139 8.139 7.819 0.320 RESID 28 (V): N 105.007 105.007 110.217 -5.210 RESID 28 (V): HA 4.083 4.083 4.172 -0.089 RESID 28 (V): CA 61.156 61.156 60.758 0.398 RESID 28 (V): CB 31.392 31.392 31.450 -0.058 RESID 28 (V): H 7.505 7.505 7.709 -0.204 RESID 29 (L): N 126.175 126.175 125.002 1.173 RESID 29 (L): HA 4.095 4.095 4.205 -0.110 RESID 29 (L): CA 57.496 57.496 56.269 1.227 RESID 29 (L): CB 41.575 41.575 40.711 0.864 RESID 29 (L): H 7.274 7.274 7.343 -0.069 RESID 30 (G): N 113.173 113.173 112.893 0.280 RESID 30 (G): CA 45.540 45.540 45.163 0.377 RESID 30 (G): H 8.950 8.950 8.587 0.363 RESID 31 (A): N 124.109 124.109 123.240 0.869 RESID 31 (A): HA 4.457 4.457 4.635 -0.178 RESID 31 (A): CA 52.228 52.228 51.334 0.894 RESID 31 (A): CB 19.922 19.922 19.113 0.809 RESID 31 (A): H 8.131 8.131 7.654 0.477 RESID 32 (E): N 124.956 124.956 124.292 0.664 RESID 32 (E): HA 4.100 4.100 4.043 0.057 RESID 32 (E): CA 59.093 59.093 58.881 0.212 RESID 32 (E): CB 29.886 29.886 29.659 0.227 RESID 32 (E): H 9.204 9.204 8.951 0.253 RESID 33 (D): N 115.544 115.544 117.936 -2.392 RESID 33 (D): HA 4.765 4.765 4.667 0.098 RESID 33 (D): CA 53.071 53.071 54.590 -1.519 RESID 33 (D): CB 41.383 41.383 40.732 0.651 RESID 33 (D): H 8.156 8.156 8.301 -0.145 RESID 34 (G): N 105.580 105.580 106.666 -1.086 RESID 34 (G): CA 46.739 46.739 45.190 1.549 RESID 34 (G): H 7.582 7.582 8.327 -0.745 RESID 35 (S): N 113.292 113.292 113.851 -0.559 RESID 35 (S): HA 4.960 4.960 4.546 0.414 RESID 35 (S): CA 57.390 57.390 56.639 0.751 RESID 35 (S): CB 66.240 66.240 65.620 0.620 RESID 35 (S): H 7.584 7.584 7.519 0.065 RESID 36 (I): N 119.513 119.513 122.578 -3.065 RESID 36 (I): HA 3.763 3.763 4.220 -0.457 RESID 36 (I): CA 63.288 63.288 61.356 1.931 RESID 36 (I): CB 39.605 39.605 38.158 1.447 RESID 36 (I): H 9.028 9.028 8.594 0.434 RESID 37 (S): N 126.146 126.146 122.572 3.574 RESID 37 (S): HA 5.198 5.198 4.915 0.283 RESID 37 (S): CA 57.010 57.010 56.403 0.607 RESID 37 (S): CB 67.563 67.563 65.880 1.683 RESID 37 (S): H 9.571 9.571 8.615 0.956 RESID 38 (T): N 111.059 111.059 115.236 -4.177 RESID 38 (T): HA 4.514 4.514 4.113 0.401 RESID 38 (T): CA 66.653 66.653 65.665 0.988 RESID 38 (T): CB 68.362 68.362 68.489 -0.127 RESID 38 (T): H 8.794 8.794 8.635 0.159 RESID 39 (K): N 123.369 123.369 121.819 1.550 RESID 39 (K): HA 4.056 4.056 3.986 0.070 RESID 39 (K): CA 59.766 59.766 59.716 0.050 RESID 39 (K): CB 32.203 32.203 32.237 -0.034 RESID 39 (K): H 8.044 8.044 7.637 0.407 RESID 40 (E): N 119.970 119.970 120.047 -0.077 RESID 40 (E): HA 4.174 4.174 4.047 0.127 RESID 40 (E): CA 61.272 61.272 59.519 1.753 RESID 40 (E): CB 30.192 30.192 29.363 0.829 RESID 40 (E): H 7.714 7.714 7.716 -0.002 RESID 41 (L): N 119.088 119.088 120.720 -1.632 RESID 41 (L): HA 4.249 4.249 4.107 0.142 RESID 41 (L): CA 57.871 57.871 57.461 0.410 RESID 41 (L): CB 42.236 42.236 42.015 0.221 RESID 41 (L): H 8.375 8.375 8.081 0.294 RESID 42 (G): N 106.311 106.311 106.822 -0.511 RESID 42 (G): CA 48.231 48.231 47.056 1.175 RESID 42 (G): H 8.581 8.581 8.728 -0.147 RESID 43 (K): N 120.717 120.717 122.579 -1.862 RESID 43 (K): HA 3.971 3.971 3.974 -0.003 RESID 43 (K): CA 60.040 60.040 59.385 0.655 RESID 43 (K): CB 32.393 32.393 32.402 -0.009 RESID 43 (K): H 7.293 7.293 7.960 -0.667 RESID 44 (V): N 119.884 119.884 119.546 0.338 RESID 44 (V): HA 3.641 3.641 3.545 0.096 RESID 44 (V): CA 66.444 66.444 66.605 -0.161 RESID 44 (V): CB 32.056 32.056 31.733 0.323 RESID 44 (V): H 7.560 7.560 7.642 -0.082 RESID 45 (M): N 117.256 117.256 118.139 -0.883 RESID 45 (M): HA 4.179 4.179 4.090 0.089 RESID 45 (M): CA 57.934 57.934 58.170 -0.236 RESID 45 (M): CB 31.407 31.407 31.593 -0.186 RESID 45 (M): H 8.575 8.575 7.870 0.705 RESID 46 (R): N 118.652 118.652 119.563 -0.911 RESID 46 (R): HA 4.594 4.594 4.279 0.315 RESID 46 (R): CA 59.423 59.423 59.173 0.250 RESID 46 (R): CB 29.860 29.860 30.084 -0.224 RESID 46 (R): H 8.080 8.080 8.476 -0.396 RESID 47 (M): N 122.632 122.632 120.866 1.766 RESID 47 (M): HA 4.179 4.179 4.155 0.024 RESID 47 (M): CA 59.178 59.178 58.790 0.388 RESID 47 (M): CB 32.669 32.669 32.638 0.031 RESID 47 (M): H 7.864 7.864 7.926 -0.062 RESID 48 (L): N 117.884 117.884 118.089 -0.205 RESID 48 (L): HA 4.362 4.362 4.313 0.049 RESID 48 (L): CA 54.538 54.538 55.251 -0.713 RESID 48 (L): CB 41.818 41.818 41.869 -0.051 RESID 48 (L): H 7.485 7.485 7.716 -0.231 RESID 49 (G): N 107.912 107.912 106.108 1.804 RESID 49 (G): CA 45.963 45.963 44.812 1.151 RESID 49 (G): H 7.884 7.884 7.598 0.286 RESID 50 (Q): N 117.606 117.606 120.075 -2.469 RESID 50 (Q): HA 4.501 4.501 4.409 0.092 RESID 50 (Q): CA 53.392 53.392 54.777 -1.385 RESID 50 (Q): CB 30.773 30.773 30.308 0.465 RESID 50 (Q): H 8.096 8.096 8.379 -0.283 RESID 51 (N): N 116.663 116.663 121.188 -4.525 RESID 51 (N): HA 5.122 5.122 5.107 0.015 RESID 51 (N): CA 51.230 51.230 51.240 -0.010 RESID 51 (N): CB 39.146 39.146 39.482 -0.336 RESID 51 (N): H 8.693 8.693 8.657 0.036 RESID 52 (P): HA 4.689 4.689 4.545 0.144 RESID 53 (T): N 113.865 113.865 111.909 1.956 RESID 53 (T): H 8.985 8.985 8.056 0.929 RESID 54 (P): HA 4.186 4.186 4.142 0.044 RESID 54 (P): CA 66.262 66.262 65.890 0.372 RESID 54 (P): CB 31.890 31.890 31.635 0.255 RESID 55 (E): N 117.475 117.475 116.535 0.940 RESID 55 (E): HA 4.044 4.044 4.034 0.010 RESID 55 (E): CA 60.615 60.615 59.498 1.117 RESID 55 (E): CB 28.735 28.735 28.561 0.174 RESID 55 (E): H 8.785 8.785 8.996 -0.211 RESID 56 (E): N 121.699 121.699 120.563 1.136 RESID 56 (E): HA 4.024 4.024 4.076 -0.052 RESID 56 (E): CA 59.255 59.255 58.782 0.473 RESID 56 (E): CB 30.096 30.096 29.493 0.603 RESID 56 (E): H 7.815 7.815 7.604 0.211 RESID 57 (L): N 118.421 118.421 120.136 -1.715 RESID 57 (L): HA 4.013 4.013 4.052 -0.039 RESID 57 (L): CA 56.562 56.562 57.979 -1.417 RESID 57 (L): CB 42.732 42.732 41.803 0.929 RESID 57 (L): H 8.246 8.246 7.980 0.266 RESID 58 (Q): N 118.349 118.349 119.136 -0.787 RESID 58 (Q): HA 3.697 3.697 3.882 -0.185 RESID 58 (Q): CA 58.337 58.337 59.413 -1.076 RESID 58 (Q): CB 28.568 28.568 28.611 -0.043 RESID 58 (Q): H 8.003 8.003 8.320 -0.317 RESID 59 (E): N 119.049 119.049 120.487 -1.438 RESID 59 (E): HA 4.097 4.097 4.076 0.021 RESID 59 (E): CA 59.641 59.641 59.059 0.582 RESID 59 (E): CB 29.621 29.621 29.352 0.270 RESID 59 (E): H 7.979 7.979 8.003 -0.024 RESID 60 (M): N 117.492 117.492 118.916 -1.424 RESID 60 (M): HA 4.083 4.083 4.122 -0.039 RESID 60 (M): CA 59.764 59.764 59.827 -0.063 RESID 60 (M): CB 34.533 34.533 32.936 1.597 RESID 60 (M): H 7.776 7.776 8.159 -0.383 RESID 61 (I): N 118.035 118.035 120.292 -2.257 RESID 61 (I): HA 3.717 3.717 3.574 0.143 RESID 61 (I): CA 63.113 63.113 65.470 -2.357 RESID 61 (I): CB 36.290 36.290 37.574 -1.284 RESID 61 (I): H 7.564 7.564 8.150 -0.586 RESID 62 (D): N 119.355 119.355 119.970 -0.615 RESID 62 (D): HA 4.347 4.347 4.326 0.021 RESID 62 (D): CA 57.676 57.676 57.601 0.075 RESID 62 (D): CB 40.352 40.352 40.776 -0.424 RESID 62 (D): H 8.801 8.801 8.014 0.787 RESID 63 (E): N 116.439 116.439 119.065 -2.626 RESID 63 (E): HA 4.063 4.063 4.045 0.018 RESID 63 (E): CA 58.821 58.821 58.973 -0.152 RESID 63 (E): CB 30.124 30.124 29.962 0.162 RESID 63 (E): H 7.702 7.702 7.734 -0.032 RESID 64 (V): N 112.796 112.796 116.522 -3.726 RESID 64 (V): HA 4.194 4.194 3.858 0.336 RESID 64 (V): CA 61.611 61.611 64.362 -2.751 RESID 64 (V): CB 32.664 32.664 32.183 0.481 RESID 64 (V): H 7.151 7.151 7.474 -0.323 RESID 65 (D): N 121.138 121.138 119.784 1.354 RESID 65 (D): HA 4.510 4.510 4.342 0.168 RESID 65 (D): CA 53.565 53.565 55.747 -2.182 RESID 65 (D): CB 41.017 41.017 42.167 -1.150 RESID 65 (D): H 7.866 7.866 8.125 -0.259 RESID 66 (E): N 128.324 128.324 123.175 5.149 RESID 66 (E): HA 4.194 4.194 4.227 -0.033 RESID 66 (E): CA 58.452 58.452 57.890 0.562 RESID 66 (E): CB 31.113 31.113 30.360 0.753 RESID 66 (E): H 8.187 8.187 8.780 -0.593 RESID 67 (D): N 114.662 114.662 114.930 -0.268 RESID 67 (D): HA 4.690 4.690 4.670 0.020 RESID 67 (D): CA 52.760 52.760 52.726 0.034 RESID 67 (D): CB 40.354 40.354 41.371 -1.017 RESID 67 (D): H 8.111 8.111 8.130 -0.019 RESID 68 (G): N 109.084 109.084 108.470 0.614 RESID 68 (G): CA 47.136 47.136 46.254 0.882 RESID 68 (G): H 7.771 7.771 7.829 -0.058 RESID 69 (S): N 117.283 117.283 116.318 0.965 RESID 69 (S): HA 4.217 4.217 4.262 -0.045 RESID 69 (S): CA 60.270 60.270 59.918 0.352 RESID 69 (S): CB 64.648 64.648 64.190 0.458 RESID 69 (S): H 8.632 8.632 8.885 -0.253 RESID 70 (G): N 116.242 116.242 111.848 4.394 RESID 70 (G): CA 45.488 45.488 45.392 0.096 RESID 70 (G): H 10.710 10.710 9.200 1.510 RESID 71 (T): N 106.843 106.843 116.537 -9.694 RESID 71 (T): HA 4.941 4.941 4.672 0.269 RESID 71 (T): CA 58.422 58.422 61.619 -3.197 RESID 71 (T): CB 73.822 73.822 72.340 1.482 RESID 71 (T): H 7.551 7.551 7.456 0.095 RESID 72 (V): N 127.231 127.231 122.362 4.869 RESID 72 (V): HA 5.074 5.074 5.022 0.052 RESID 72 (V): CA 61.797 61.797 59.187 2.610 RESID 72 (V): CB 33.925 33.925 33.060 0.865 RESID 72 (V): H 9.690 9.690 8.592 1.098 RESID 73 (D): N 129.232 129.232 126.305 2.927 RESID 73 (D): HA 5.092 5.092 4.905 0.187 RESID 73 (D): CA 52.381 52.381 53.914 -1.533 RESID 73 (D): CB 42.040 42.040 42.910 -0.870 RESID 73 (D): H 8.828 8.828 8.649 0.179 RESID 74 (F): N 118.313 118.313 121.026 -2.713 RESID 74 (F): HA 3.281 3.281 4.120 -0.839 RESID 74 (F): CA 61.369 61.369 62.495 -1.126 RESID 74 (F): CB 38.590 38.590 39.035 -0.445 RESID 74 (F): H 8.496 8.496 8.742 -0.246 RESID 75 (D): N 117.592 117.592 118.859 -1.267 RESID 75 (D): HA 3.924 3.924 4.517 -0.593 RESID 75 (D): CA 57.857 57.857 58.259 -0.402 RESID 75 (D): CB 39.984 39.984 39.776 0.208 RESID 75 (D): H 7.708 7.708 8.865 -1.157 RESID 76 (E): N 120.100 120.100 120.336 -0.236 RESID 76 (E): HA 3.919 3.919 4.219 -0.300 RESID 76 (E): CA 58.410 58.410 59.090 -0.680 RESID 76 (E): CB 30.227 30.227 29.572 0.655 RESID 76 (E): H 8.267 8.267 8.527 -0.260 RESID 77 (F): N 122.101 122.101 122.384 -0.283 RESID 77 (F): HA 3.691 3.691 4.174 -0.483 RESID 77 (F): CA 60.916 60.916 61.179 -0.263 RESID 77 (F): CB 40.070 40.070 39.341 0.729 RESID 77 (F): H 8.760 8.760 8.818 -0.058 RESID 78 (L): N 120.110 120.110 118.944 1.166 RESID 78 (L): HA 3.227 3.227 3.809 -0.582 RESID 78 (L): CA 58.115 58.115 58.080 0.035 RESID 78 (L): CB 41.610 41.610 40.654 0.956 RESID 78 (L): H 8.404 8.404 7.988 0.416 RESID 79 (V): N 116.259 116.259 119.108 -2.849 RESID 79 (V): HA 3.207 3.207 3.394 -0.187 RESID 79 (V): CA 66.629 66.629 66.449 0.180 RESID 79 (V): CB 31.437 31.437 30.978 0.459 RESID 79 (V): H 7.132 7.132 7.428 -0.296 RESID 80 (M): N 118.429 118.429 117.491 0.938 RESID 80 (M): HA 3.810 3.810 3.890 -0.080 RESID 80 (M): CA 57.828 57.828 59.026 -1.198 RESID 80 (M): CB 31.114 31.114 32.294 -1.180 RESID 80 (M): H 7.191 7.191 7.877 -0.686 RESID 81 (M): H 8.104 8.104 7.332 0.772 RESID 86 (K): N 118.058 118.058 122.186 -4.128 RESID 86 (K): HA 4.300 4.300 3.956 0.344 RESID 86 (K): CA 57.398 57.398 59.148 -1.750 RESID 86 (K): CB 32.846 32.846 32.496 0.350 RESID 86 (K): H 7.750 7.750 8.415 -0.665 RESID 87 (D): N 120.199 120.199 116.386 3.813 RESID 87 (D): HA 4.658 4.658 4.346 0.312 RESID 87 (D): CA 55.117 55.117 57.290 -2.173 RESID 87 (D): CB 41.376 41.376 39.637 1.739 RESID 87 (D): H 8.102 8.102 7.965 0.137 RESID 88 (D): N 121.497 121.497 121.030 0.467 RESID 88 (D): HA 4.690 4.690 4.259 0.431 RESID 88 (D): CA 54.666 54.666 57.354 -2.688 RESID 88 (D): CB 41.157 41.157 40.669 0.488 RESID 88 (D): H 8.363 8.363 8.303 0.060 RESID 89 (S): N 115.602 115.602 115.129 0.473 RESID 89 (S): HA 4.347 4.347 3.990 0.357 RESID 89 (S): CA 59.571 59.571 61.665 -2.094 RESID 89 (S): CB 63.999 63.999 63.201 0.798 RESID 89 (S): H 8.251 8.251 8.307 -0.056 RESID 90 (E): N 121.265 121.265 121.197 0.068 RESID 90 (E): HA 4.230 4.230 4.055 0.175 RESID 90 (E): CA 57.052 57.052 58.645 -1.593 RESID 90 (E): CB 29.810 29.810 29.753 0.057 RESID 90 (E): H 8.331 8.331 7.637 0.694 RESID 91 (N): N 118.544 118.544 116.453 2.091 RESID 91 (N): HA 4.655 4.655 4.500 0.155 RESID 91 (N): CA 53.461 53.461 54.993 -1.532 RESID 91 (N): CB 39.208 39.208 39.306 -0.098 RESID 91 (N): H 8.131 8.131 7.841 0.290 RESID 95 (Q): HA 3.993 3.993 4.655 -0.662 RESID 95 (Q): CA 56.411 56.411 55.355 1.056 RESID 95 (Q): CB 29.282 29.282 31.611 -2.329 RESID 96 (G): N 109.372 109.372 108.249 1.123 RESID 96 (G): CA 45.688 45.688 45.516 0.172 RESID 96 (G): H 8.110 8.110 8.604 -0.494 RESID 97 (R): N 120.154 120.154 118.096 2.058 RESID 97 (R): HA 4.467 4.467 3.976 0.491 RESID 97 (R): CA 55.566 55.566 56.947 -1.381 RESID 97 (R): CB 31.505 31.505 29.474 2.031 RESID 97 (R): H 7.966 7.966 8.418 -0.452 RESID 99 (V): HA 4.142 4.142 3.718 0.424 RESID 99 (V): CA 62.039 62.039 64.043 -2.004 RESID 99 (V): CB 30.875 30.875 31.816 -0.941 RESID 100 (R): N 125.661 125.661 119.500 6.161 RESID 100 (R): HA 4.501 4.501 4.525 -0.024 RESID 100 (R): CA 55.557 55.557 55.789 -0.232 RESID 100 (R): H 8.379 8.379 8.342 0.037 RESID 102 (S): HA 4.356 4.356 4.528 -0.172 RESID 102 (S): CA 57.361 57.361 57.792 -0.431 RESID 102 (S): CB 65.237 65.237 64.337 0.900 RESID 103 (A): N 125.468 125.468 124.090 1.378 RESID 103 (A): HA 4.011 4.011 4.057 -0.046 RESID 103 (A): CA 55.985 55.985 55.069 0.916 RESID 103 (A): CB 18.593 18.593 18.195 0.399 RESID 103 (A): H 9.148 9.148 8.801 0.347 RESID 104 (D): N 115.217 115.217 118.732 -3.515 RESID 104 (D): HA 4.308 4.308 4.353 -0.045 RESID 104 (D): CA 57.307 57.307 57.007 0.300 RESID 104 (D): CB 40.978 40.978 40.394 0.584 RESID 104 (D): H 8.517 8.517 8.456 0.061 RESID 105 (A): N 122.884 122.884 122.181 0.703 RESID 105 (A): HA 4.080 4.080 4.089 -0.009 RESID 105 (A): CA 55.104 55.104 54.684 0.420 RESID 105 (A): CB 18.337 18.337 18.618 -0.281 RESID 105 (A): H 7.953 7.953 7.357 0.596 RESID 106 (M): N 118.710 118.710 119.338 -0.628 RESID 106 (M): HA 3.987 3.987 4.034 -0.047 RESID 106 (M): CA 59.704 59.704 58.900 0.804 RESID 106 (M): CB 33.450 33.450 32.663 0.787 RESID 106 (M): H 8.186 8.186 8.118 0.068 RESID 107 (M): N 116.864 116.864 118.968 -2.104 RESID 107 (M): HA 4.446 4.446 3.912 0.534 RESID 107 (M): CA 57.649 57.649 59.586 -1.937 RESID 107 (M): CB 31.359 31.359 32.297 -0.938 RESID 107 (M): H 8.483 8.483 8.186 0.297 RESID 108 (Q): N 117.959 117.959 117.852 0.107 RESID 108 (Q): HA 4.009 4.009 3.983 0.026 RESID 108 (Q): CA 58.986 58.986 58.733 0.253 RESID 108 (Q): CB 28.520 28.520 28.608 -0.088 RESID 108 (Q): H 8.359 8.359 7.692 0.667 RESID 109 (A): N 121.657 121.657 123.042 -1.385 RESID 109 (A): HA 4.139 4.139 4.022 0.117 RESID 109 (A): CA 54.765 54.765 54.988 -0.223 RESID 109 (A): CB 18.439 18.439 18.582 -0.143 RESID 109 (A): H 7.855 7.855 8.034 -0.179 RESID 110 (L): N 116.183 116.183 119.645 -3.462 RESID 110 (L): HA 4.125 4.125 3.943 0.182 RESID 110 (L): CA 57.432 57.432 58.099 -0.667 RESID 110 (L): CB 42.632 42.632 42.101 0.531 RESID 110 (L): H 7.933 7.933 8.309 -0.376 RESID 111 (L): CA 55.610 55.610 56.959 -1.349 RESID 111 (L): CB 42.892 42.892 42.128 0.764 RESID 112 (G): N 109.198 109.198 103.139 6.059 RESID 112 (G): CA 46.067 46.067 45.251 0.816 RESID 112 (G): H 7.928 7.928 8.219 -0.291 RESID 113 (A): N 124.374 124.374 123.863 0.511 RESID 113 (A): HA 4.263 4.263 3.874 0.389 RESID 113 (A): CA 53.404 53.404 54.007 -0.603 RESID 113 (A): CB 18.713 18.713 17.290 1.423 RESID 113 (A): H 8.211 8.211 7.994 0.217 RESID 114 (R): N 117.947 117.947 120.876 -2.929 RESID 114 (R): HA 4.247 4.247 4.511 -0.264 RESID 114 (R): CA 56.568 56.568 54.570 1.998 RESID 114 (R): CB 30.389 30.389 31.375 -0.987 RESID 114 (R): H 7.974 7.974 8.062 -0.088 RESID 115 (A): N 123.079 123.079 123.860 -0.781 RESID 115 (A): HA 4.216 4.216 4.196 0.020 RESID 115 (A): CA 52.783 52.783 52.816 -0.033 RESID 115 (A): CB 18.915 18.915 18.563 0.352 RESID 115 (A): H 7.969 7.969 8.226 -0.257 RESID 116 (K): N 120.562 120.562 123.901 -3.339 RESID 116 (K): HA 4.239 4.239 4.349 -0.110 RESID 116 (K): CA 57.421 57.421 55.792 1.629 RESID 116 (K): CB 33.373 33.373 34.315 -0.942 RESID 116 (K): H 8.310 8.310 8.061 0.249 RESID 117 (E): N 121.115 121.115 124.095 -2.980 RESID 117 (E): HA 4.259 4.259 4.638 -0.379 RESID 117 (E): CA 57.347 57.347 55.327 2.020 RESID 117 (E): CB 30.037 30.037 29.549 0.488 RESID 117 (E): H 8.646 8.646 8.675 -0.029 RESID 118 (S): N 115.616 115.616 119.369 -3.753 RESID 118 (S): HA 4.322 4.322 4.226 0.096 RESID 118 (S): CA 59.082 59.082 60.938 -1.857 RESID 118 (S): CB 63.624 63.624 63.402 0.222 RESID 118 (S): H 8.346 8.346 8.725 -0.379 RESID 119 (L): N 122.984 122.984 119.658 3.326 RESID 119 (L): HA 4.308 4.308 4.228 0.080 RESID 119 (L): CA 55.503 55.503 56.367 -0.864 RESID 119 (L): CB 42.261 42.261 41.829 0.432 RESID 119 (L): H 7.970 7.970 7.801 0.169 RESID 120 (D): N 120.516 120.516 119.440 1.076 RESID 120 (D): HA 4.610 4.610 4.650 -0.040 RESID 120 (D): CA 54.452 54.452 54.754 -0.302 RESID 120 (D): CB 41.020 41.020 41.319 -0.299 RESID 120 (D): H 8.149 8.149 8.290 -0.141 RESID 121 (L): N 122.598 122.598 123.714 -1.116 RESID 121 (L): HA 4.275 4.275 4.471 -0.196 RESID 121 (L): CA 56.021 56.021 54.346 1.675 RESID 121 (L): CB 42.054 42.054 42.873 -0.819 RESID 121 (L): H 8.111 8.111 8.328 -0.217 RESID 122 (R): N 119.425 119.425 123.671 -4.246 RESID 122 (R): HA 4.247 4.247 4.449 -0.202 RESID 122 (R): CA 56.615 56.615 53.929 2.686 RESID 122 (R): CB 30.436 30.436 31.006 -0.570 RESID 122 (R): H 8.131 8.131 8.402 -0.271 RESID 123 (A): CA 53.144 53.144 52.363 0.781 RESID 123 (A): CB 19.123 19.123 18.261 0.862 RESID 124 (H): N 117.075 117.075 119.536 -2.461 RESID 124 (H): CA 56.097 56.097 56.023 0.074 RESID 124 (H): CB 30.425 30.425 30.417 0.008 RESID 124 (H): H 8.185 8.185 7.956 0.229 RESID 125 (L): HA 4.354 4.354 4.497 -0.143 RESID 125 (L): CA 55.257 55.257 54.708 0.549 RESID 125 (L): CB 42.301 42.301 42.678 -0.377 N HA C CA CB H RESID -7 (G): 0.890 ----- ----- -0.083 ----- -0.254 RESID 0 (D): -1.197 -0.011 ----- 0.334 0.392 -0.274 RESID 1 (M): 2.861 -0.400 ----- 1.723 -0.525 -0.017 RESID 2 (D): -5.686 0.044 ----- -1.128 0.198 ----- RESID 3 (D): 0.415 0.066 ----- -0.739 0.551 -0.521 RESID 4 (I): 0.461 0.177 ----- -0.119 0.019 0.452 RESID 5 (Y): 2.037 0.317 ----- -2.165 -0.405 0.434 RESID 6 (K): -0.101 0.026 ----- 0.017 -0.043 -0.448 RESID 7 (A): -1.025 0.052 ----- -0.440 -0.207 -0.279 RESID 8 (A): -1.425 0.173 ----- -0.045 0.135 -0.207 RESID 9 (V): -0.591 0.064 ----- -1.172 -0.054 0.069 RESID 10 (E): -0.200 0.149 ----- -0.602 -0.271 -0.159 RESID 11 (Q): -1.911 0.185 ----- -1.862 -0.183 -0.387 RESID 12 (L): 0.154 0.369 ----- 0.602 1.000 -0.582 RESID 13 (T): 3.136 -0.077 ----- 1.261 -0.255 1.230 RESID 14 (E): 1.012 -0.031 ----- -0.298 -0.158 0.162 RESID 15 (E): -1.053 0.036 ----- 1.042 -0.068 0.452 RESID 16 (Q): 1.071 -0.247 ----- 0.460 1.476 0.328 RESID 17 (K): -0.879 0.105 ----- 1.888 -0.128 0.556 RESID 18 (N): -0.664 0.092 ----- -0.357 -0.422 0.660 RESID 19 (E): 3.060 0.049 ----- 0.581 -0.452 0.110 RESID 20 (F): -1.350 0.460 ----- 0.232 -0.324 -0.619 RESID 21 (K): 1.632 -0.108 ----- -0.844 -0.299 0.852 RESID 22 (A): 0.645 0.030 ----- ----- -0.453 0.410 RESID 23 (A): -1.508 -0.017 ----- 0.440 0.641 0.592 RESID 24 (F): 2.261 -0.335 ----- 0.551 0.613 0.741 RESID 25 (D): -1.901 -0.033 ----- -0.788 -0.586 0.519 RESID 26 (I): 0.368 0.158 ----- -1.293 -0.577 -0.096 RESID 27 (F): 5.369 ----- ----- -0.989 1.267 0.320 RESID 28 (V): -5.210 -0.089 ----- 0.398 -0.058 -0.204 RESID 29 (L): 1.173 -0.110 ----- 1.227 0.864 -0.069 RESID 30 (G): 0.280 ----- ----- 0.377 ----- 0.363 RESID 31 (A): 0.869 -0.178 ----- 0.894 0.809 0.477 RESID 32 (E): 0.664 0.057 ----- 0.212 0.227 0.253 RESID 33 (D): -2.392 0.098 ----- -1.519 0.651 -0.145 RESID 34 (G): -1.086 ----- ----- 1.549 ----- -0.745 RESID 35 (S): -0.559 0.414 ----- 0.751 0.620 0.065 RESID 36 (I): -3.065 -0.457 ----- 1.931 1.447 0.434 RESID 37 (S): 3.574 0.283 ----- 0.607 1.683 0.956 RESID 38 (T): -4.177 0.401 ----- 0.988 -0.127 0.159 RESID 39 (K): 1.550 0.070 ----- 0.050 -0.034 0.407 RESID 40 (E): -0.077 0.127 ----- 1.753 0.829 -0.002 RESID 41 (L): -1.632 0.142 ----- 0.410 0.221 0.294 RESID 42 (G): -0.511 ----- ----- 1.175 ----- -0.147 RESID 43 (K): -1.862 -0.003 ----- 0.655 -0.009 -0.667 RESID 44 (V): 0.338 0.096 ----- -0.161 0.323 -0.082 RESID 45 (M): -0.883 0.089 ----- -0.236 -0.186 0.705 RESID 46 (R): -0.911 0.315 ----- 0.250 -0.224 -0.396 RESID 47 (M): 1.766 0.024 ----- 0.388 0.031 -0.062 RESID 48 (L): -0.205 0.049 ----- -0.713 -0.051 -0.231 RESID 49 (G): 1.804 ----- ----- 1.151 ----- 0.286 RESID 50 (Q): -2.469 0.092 ----- -1.385 0.465 -0.283 RESID 51 (N): -4.525 0.015 ----- -0.010 -0.336 0.036 RESID 52 (P): ----- 0.144 ----- ----- ----- ----- RESID 53 (T): 1.956 ----- ----- ----- ----- 0.929 RESID 54 (P): ----- 0.044 ----- 0.372 0.255 ----- RESID 55 (E): 0.940 0.010 ----- 1.117 0.174 -0.211 RESID 56 (E): 1.136 -0.052 ----- 0.473 0.603 0.211 RESID 57 (L): -1.715 -0.039 ----- -1.417 0.929 0.266 RESID 58 (Q): -0.787 -0.185 ----- -1.076 -0.043 -0.317 RESID 59 (E): -1.438 0.021 ----- 0.582 0.270 -0.024 RESID 60 (M): -1.424 -0.039 ----- -0.063 1.597 -0.383 RESID 61 (I): -2.257 0.143 ----- -2.357 -1.284 -0.586 RESID 62 (D): -0.615 0.021 ----- 0.075 -0.424 0.787 RESID 63 (E): -2.626 0.018 ----- -0.152 0.162 -0.032 RESID 64 (V): -3.726 0.336 ----- -2.751 0.481 -0.323 RESID 65 (D): 1.354 0.168 ----- -2.182 -1.150 -0.259 RESID 66 (E): 5.149 -0.033 ----- 0.562 0.753 -0.593 RESID 67 (D): -0.268 0.020 ----- 0.034 -1.017 -0.019 RESID 68 (G): 0.614 ----- ----- 0.882 ----- -0.058 RESID 69 (S): 0.965 -0.045 ----- 0.352 0.458 -0.253 RESID 70 (G): 4.394 ----- ----- 0.096 ----- 1.510 RESID 71 (T): -9.694 0.269 ----- -3.197 1.482 0.095 RESID 72 (V): 4.869 0.052 ----- 2.610 0.865 1.098 RESID 73 (D): 2.927 0.187 ----- -1.533 -0.870 0.179 RESID 74 (F): -2.713 -0.839 ----- -1.126 -0.445 -0.246 RESID 75 (D): -1.267 -0.593 ----- -0.402 0.208 -1.157 RESID 76 (E): -0.236 -0.300 ----- -0.680 0.655 -0.260 RESID 77 (F): -0.283 -0.483 ----- -0.263 0.729 -0.058 RESID 78 (L): 1.166 -0.582 ----- 0.035 0.956 0.416 RESID 79 (V): -2.849 -0.187 ----- 0.180 0.459 -0.296 RESID 80 (M): 0.938 -0.080 ----- -1.198 -1.180 -0.686 RESID 81 (M): ----- ----- ----- ----- ----- 0.772 RESID 86 (K): -4.128 0.344 ----- -1.750 0.350 -0.665 RESID 87 (D): 3.813 0.312 ----- -2.173 1.739 0.137 RESID 88 (D): 0.467 0.431 ----- -2.688 0.488 0.060 RESID 89 (S): 0.473 0.357 ----- -2.094 0.798 -0.056 RESID 90 (E): 0.068 0.175 ----- -1.593 0.057 0.694 RESID 91 (N): 2.091 0.155 ----- -1.532 -0.098 0.290 RESID 95 (Q): ----- -0.662 ----- 1.056 -2.329 ----- RESID 96 (G): 1.123 ----- ----- 0.172 ----- -0.494 RESID 97 (R): 2.058 0.491 ----- -1.381 2.031 -0.452 RESID 99 (V): ----- 0.424 ----- -2.004 -0.941 ----- RESID 100 (R): 6.161 -0.024 ----- -0.232 ----- 0.037 RESID 102 (S): ----- -0.172 ----- -0.431 0.900 ----- RESID 103 (A): 1.378 -0.046 ----- 0.916 0.399 0.347 RESID 104 (D): -3.515 -0.045 ----- 0.300 0.584 0.061 RESID 105 (A): 0.703 -0.009 ----- 0.420 -0.281 0.596 RESID 106 (M): -0.628 -0.047 ----- 0.804 0.787 0.068 RESID 107 (M): -2.104 0.534 ----- -1.937 -0.938 0.297 RESID 108 (Q): 0.107 0.026 ----- 0.253 -0.088 0.667 RESID 109 (A): -1.385 0.117 ----- -0.223 -0.143 -0.179 RESID 110 (L): -3.462 0.182 ----- -0.667 0.531 -0.376 RESID 111 (L): ----- ----- ----- -1.349 0.764 ----- RESID 112 (G): 6.059 ----- ----- 0.816 ----- -0.291 RESID 113 (A): 0.511 0.389 ----- -0.603 1.423 0.217 RESID 114 (R): -2.929 -0.264 ----- 1.998 -0.987 -0.088 RESID 115 (A): -0.781 0.020 ----- -0.033 0.352 -0.257 RESID 116 (K): -3.339 -0.110 ----- 1.629 -0.942 0.249 RESID 117 (E): -2.980 -0.379 ----- 2.020 0.488 -0.029 RESID 118 (S): -3.753 0.096 ----- -1.857 0.222 -0.379 RESID 119 (L): 3.326 0.080 ----- -0.864 0.432 0.169 RESID 120 (D): 1.076 -0.040 ----- -0.302 -0.299 -0.141 RESID 121 (L): -1.116 -0.196 ----- 1.675 -0.819 -0.217 RESID 122 (R): -4.246 -0.202 ----- 2.686 -0.570 -0.271 RESID 123 (A): ----- ----- ----- 0.781 0.862 ----- RESID 124 (H): -2.461 ----- ----- 0.074 0.008 0.229 RESID 125 (L): ----- -0.143 ----- 0.549 -0.377 ----- DATA CS_STAT_INFO N RMS: 2.496 ppm Count: 114 Average Difference: 0.215 +/- 2.498 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 126 Average Difference: -0.044 +/- 0.248 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: 1.192 ppm Count: 120 Average Difference: 0.111 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 0.728 ppm Count: 110 Average Difference: -0.161 +/- 0.713 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 115 Average Difference: -0.053 +/- 0.448 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID -9 (H): CB 30.577 30.577 30.646 -0.069 RESID -7 (G): N 108.818 108.818 108.808 0.010 RESID -7 (G): CA 45.184 45.184 45.249 -0.065 RESID -7 (G): H 8.330 8.330 8.147 0.183 RESID 0 (D): N 115.716 115.716 115.830 -0.114 RESID 0 (D): HA 4.488 4.488 4.590 -0.102 RESID 0 (D): CA 58.683 58.683 58.016 0.667 RESID 0 (D): CB 63.996 63.996 63.712 0.284 RESID 0 (D): H 8.155 8.155 8.517 -0.362 RESID 1 (M): N 121.815 121.815 119.035 2.780 RESID 1 (M): HA 4.450 4.450 4.066 0.384 RESID 1 (M): CA 55.996 55.996 56.163 -0.167 RESID 1 (M): CB 32.334 32.334 31.193 1.141 RESID 1 (M): H 8.553 8.553 8.123 0.430 RESID 2 (D): N 119.828 119.828 120.143 -0.315 RESID 2 (D): HA 4.481 4.481 4.516 -0.035 RESID 2 (D): CA 56.123 56.123 57.641 -1.518 RESID 2 (D): CB 41.111 41.111 40.794 0.317 RESID 3 (D): N 119.912 119.912 119.343 0.569 RESID 3 (D): HA 4.476 4.476 4.426 0.050 RESID 3 (D): CA 56.220 56.220 57.266 -1.046 RESID 3 (D): CB 40.942 40.942 40.486 0.456 RESID 3 (D): H 8.098 8.098 8.366 -0.268 RESID 4 (I): N 120.617 120.617 119.259 1.358 RESID 4 (I): HA 3.847 3.847 3.614 0.233 RESID 4 (I): CA 63.837 63.837 63.898 -0.061 RESID 4 (I): CB 37.788 37.788 37.472 0.316 RESID 4 (I): H 7.897 7.897 7.834 0.063 RESID 5 (Y): N 121.116 121.116 118.553 2.563 RESID 5 (Y): HA 4.308 4.308 4.049 0.259 RESID 5 (Y): CA 60.251 60.251 61.968 -1.717 RESID 5 (Y): CB 37.589 37.589 37.672 -0.083 RESID 5 (Y): H 7.961 7.961 7.580 0.381 RESID 6 (K): N 120.005 120.005 120.237 -0.232 RESID 6 (K): HA 3.923 3.923 3.972 -0.049 RESID 6 (K): CA 59.544 59.544 58.814 0.730 RESID 6 (K): CB 32.355 32.355 32.162 0.193 RESID 6 (K): H 8.008 8.008 8.540 -0.532 RESID 7 (A): N 120.589 120.589 121.754 -1.165 RESID 7 (A): HA 4.154 4.154 4.137 0.017 RESID 7 (A): CA 54.517 54.517 55.039 -0.522 RESID 7 (A): CB 18.086 18.086 18.250 -0.164 RESID 7 (A): H 7.816 7.816 8.537 -0.721 RESID 8 (A): N 120.065 120.065 121.005 -0.940 RESID 8 (A): HA 4.154 4.154 3.900 0.254 RESID 8 (A): CA 54.698 54.698 55.029 -0.331 RESID 8 (A): CB 18.483 18.483 18.458 0.025 RESID 8 (A): H 7.622 7.622 7.895 -0.273 RESID 9 (V): N 118.101 118.101 118.889 -0.788 RESID 9 (V): HA 3.559 3.559 3.905 -0.346 RESID 9 (V): CA 66.034 66.034 66.857 -0.823 RESID 9 (V): CB 31.682 31.682 31.433 0.249 RESID 9 (V): H 7.974 7.974 7.944 0.030 RESID 10 (E): N 118.217 118.217 119.288 -1.071 RESID 10 (E): HA 4.127 4.127 4.048 0.079 RESID 10 (E): CA 58.269 58.269 58.996 -0.727 RESID 10 (E): CB 29.564 29.564 29.884 -0.320 RESID 10 (E): H 7.682 7.682 8.186 -0.504 RESID 11 (Q): N 114.903 114.903 115.530 -0.627 RESID 11 (Q): HA 4.323 4.323 4.277 0.046 RESID 11 (Q): CA 55.652 55.652 57.195 -1.543 RESID 11 (Q): CB 29.447 29.447 30.475 -1.028 RESID 11 (Q): H 7.404 7.404 8.137 -0.733 RESID 12 (L): N 120.467 120.467 118.757 1.710 RESID 12 (L): HA 4.582 4.582 4.649 -0.067 RESID 12 (L): CA 54.997 54.997 53.081 1.916 RESID 12 (L): CB 43.566 43.566 44.245 -0.679 RESID 12 (L): H 7.354 7.354 8.197 -0.843 RESID 13 (T): N 113.431 113.431 109.499 3.932 RESID 13 (T): HA 4.462 4.462 4.565 -0.103 RESID 13 (T): CA 60.759 60.759 59.556 1.203 RESID 13 (T): CB 71.101 71.101 71.407 -0.307 RESID 13 (T): H 8.844 8.844 8.102 0.742 RESID 14 (E): N 121.790 121.790 121.490 0.300 RESID 14 (E): HA 3.963 3.963 3.967 -0.004 RESID 14 (E): CA 59.874 59.874 60.547 -0.673 RESID 14 (E): CB 29.318 29.318 29.093 0.225 RESID 14 (E): H 9.013 9.013 8.984 0.029 RESID 15 (E): N 117.495 117.495 118.376 -0.881 RESID 15 (E): HA 4.060 4.060 4.052 0.008 RESID 15 (E): CA 60.332 60.332 59.680 0.652 RESID 15 (E): CB 29.176 29.176 29.069 0.107 RESID 15 (E): H 8.653 8.653 8.638 0.015 RESID 16 (Q): N 119.205 119.205 118.107 1.098 RESID 16 (Q): HA 3.857 3.857 4.137 -0.280 RESID 16 (Q): CA 58.948 58.948 58.261 0.687 RESID 16 (Q): CB 29.731 29.731 28.361 1.370 RESID 16 (Q): H 7.839 7.839 7.555 0.284 RESID 17 (K): N 119.027 119.027 120.866 -1.839 RESID 17 (K): HA 4.024 4.024 4.001 0.023 RESID 17 (K): CA 61.688 61.688 59.782 1.907 RESID 17 (K): CB 32.056 32.056 32.378 -0.322 RESID 17 (K): H 8.539 8.539 7.903 0.636 RESID 18 (N): N 117.428 117.428 117.948 -0.520 RESID 18 (N): HA 4.562 4.562 4.507 0.055 RESID 18 (N): CA 56.173 56.173 56.148 0.025 RESID 18 (N): CB 37.804 37.804 38.260 -0.456 RESID 18 (N): H 8.552 8.552 8.342 0.210 RESID 19 (E): N 123.611 123.611 120.095 3.516 RESID 19 (E): HA 4.205 4.205 4.041 0.164 RESID 19 (E): CA 59.798 59.798 59.362 0.436 RESID 19 (E): CB 29.406 29.406 29.337 0.069 RESID 19 (E): H 8.012 8.012 8.084 -0.072 RESID 20 (F): N 117.357 117.357 121.453 -4.096 RESID 20 (F): HA 4.854 4.854 4.205 0.649 RESID 20 (F): CA 60.733 60.733 61.549 -0.816 RESID 20 (F): CB 38.322 38.322 39.216 -0.894 RESID 20 (F): H 8.320 8.320 8.368 -0.048 RESID 21 (K): N 122.064 122.064 119.234 2.830 RESID 21 (K): HA 4.025 4.025 3.833 0.192 RESID 21 (K): CA 58.674 58.674 59.118 -0.444 RESID 21 (K): CB 31.684 31.684 31.824 -0.140 RESID 21 (K): H 8.864 8.864 7.917 0.947 RESID 22 (A): N 121.827 121.827 121.170 0.657 RESID 22 (A): HA 4.213 4.213 4.148 0.065 RESID 22 (A): CB 17.731 17.731 18.107 -0.376 RESID 22 (A): H 8.009 8.009 7.698 0.311 RESID 23 (A): N 119.945 119.945 121.727 -1.782 RESID 23 (A): HA 4.129 4.129 4.043 0.086 RESID 23 (A): CA 55.339 55.339 54.468 0.871 RESID 23 (A): CB 18.986 18.986 17.938 1.048 RESID 23 (A): H 8.178 8.178 7.877 0.301 RESID 24 (F): N 121.275 121.275 119.216 2.059 RESID 24 (F): HA 3.538 3.538 3.929 -0.391 RESID 24 (F): CA 62.413 62.413 61.017 1.397 RESID 24 (F): CB 39.741 39.741 39.033 0.708 RESID 24 (F): H 8.925 8.925 7.756 1.169 RESID 25 (D): N 117.407 117.407 118.724 -1.317 RESID 25 (D): HA 4.264 4.264 4.217 0.047 RESID 25 (D): CA 57.014 57.014 57.039 -0.025 RESID 25 (D): CB 39.897 39.897 40.750 -0.853 RESID 25 (D): H 8.714 8.714 7.864 0.851 RESID 26 (I): N 119.320 119.320 119.038 0.282 RESID 26 (I): HA 3.817 3.817 3.682 0.135 RESID 26 (I): CA 63.414 63.414 63.249 0.165 RESID 26 (I): CB 37.442 37.442 37.161 0.281 RESID 26 (I): H 7.337 7.337 7.477 -0.140 RESID 27 (F): N 123.734 123.734 119.645 4.089 RESID 27 (F): CA 60.576 60.576 61.426 -0.850 RESID 27 (F): CB 40.618 40.618 38.486 2.132 RESID 27 (F): H 8.139 8.139 7.810 0.329 RESID 28 (V): N 105.007 105.007 117.012 -12.005 RESID 28 (V): HA 4.083 4.083 3.643 0.440 RESID 28 (V): CA 61.156 61.156 63.642 -2.486 RESID 28 (V): CB 31.392 31.392 31.290 0.102 RESID 28 (V): H 7.505 7.505 7.549 -0.044 RESID 29 (L): N 126.175 126.175 121.576 4.599 RESID 29 (L): HA 4.095 4.095 4.075 0.020 RESID 29 (L): CA 57.496 57.496 56.709 0.787 RESID 29 (L): CB 41.575 41.575 41.987 -0.412 RESID 29 (L): H 7.274 7.274 7.241 0.033 RESID 30 (G): N 113.173 113.173 111.549 1.624 RESID 30 (G): CA 45.540 45.540 45.004 0.536 RESID 30 (G): H 8.950 8.950 8.290 0.660 RESID 31 (A): N 124.109 124.109 124.371 -0.262 RESID 31 (A): HA 4.457 4.457 4.344 0.113 RESID 31 (A): CA 52.228 52.228 51.919 0.310 RESID 31 (A): CB 19.922 19.922 19.221 0.701 RESID 31 (A): H 8.131 8.131 7.616 0.515 RESID 32 (E): N 124.956 124.956 123.973 0.983 RESID 32 (E): HA 4.100 4.100 4.051 0.049 RESID 32 (E): CA 59.093 59.093 58.916 0.177 RESID 32 (E): CB 29.886 29.886 29.661 0.225 RESID 32 (E): H 9.204 9.204 9.019 0.185 RESID 33 (D): N 115.544 115.544 115.450 0.094 RESID 33 (D): HA 4.765 4.765 4.649 0.116 RESID 33 (D): CA 53.071 53.071 53.853 -0.782 RESID 33 (D): CB 41.383 41.383 40.731 0.652 RESID 33 (D): H 8.156 8.156 8.409 -0.253 RESID 34 (G): N 105.580 105.580 108.471 -2.891 RESID 34 (G): CA 46.739 46.739 45.605 1.134 RESID 34 (G): H 7.582 7.582 7.598 -0.016 RESID 35 (S): N 113.292 113.292 115.171 -1.879 RESID 35 (S): HA 4.960 4.960 4.867 0.093 RESID 35 (S): CA 57.390 57.390 56.983 0.407 RESID 35 (S): CB 66.240 66.240 66.502 -0.262 RESID 35 (S): H 7.584 7.584 7.662 -0.077 RESID 36 (I): N 119.513 119.513 122.674 -3.161 RESID 36 (I): HA 3.763 3.763 3.983 -0.220 RESID 36 (I): CA 63.288 63.288 63.301 -0.013 RESID 36 (I): CB 39.605 39.605 37.865 1.740 RESID 36 (I): H 9.028 9.028 9.008 0.020 RESID 37 (S): N 126.146 126.146 121.314 4.832 RESID 37 (S): HA 5.198 5.198 4.825 0.373 RESID 37 (S): CA 57.010 57.010 57.276 -0.266 RESID 37 (S): CB 67.563 67.563 66.075 1.488 RESID 37 (S): H 9.571 9.571 8.071 1.500 RESID 38 (T): N 111.059 111.059 118.699 -7.640 RESID 38 (T): HA 4.514 4.514 4.066 0.448 RESID 38 (T): CA 66.653 66.653 67.796 -1.143 RESID 38 (T): CB 68.362 68.362 68.728 -0.366 RESID 38 (T): H 8.794 8.794 8.761 0.033 RESID 39 (K): N 123.369 123.369 120.505 2.864 RESID 39 (K): HA 4.056 4.056 4.060 -0.004 RESID 39 (K): CA 59.766 59.766 59.639 0.127 RESID 39 (K): CB 32.203 32.203 32.257 -0.054 RESID 39 (K): H 8.044 8.044 8.232 -0.188 RESID 40 (E): N 119.970 119.970 119.093 0.877 RESID 40 (E): HA 4.174 4.174 4.133 0.041 RESID 40 (E): CA 61.272 61.272 58.766 2.506 RESID 40 (E): CB 30.192 30.192 29.181 1.010 RESID 40 (E): H 7.714 7.714 8.244 -0.530 RESID 41 (L): N 119.088 119.088 121.171 -2.083 RESID 41 (L): HA 4.249 4.249 4.231 0.018 RESID 41 (L): CA 57.871 57.871 57.470 0.401 RESID 41 (L): CB 42.236 42.236 42.070 0.166 RESID 41 (L): H 8.375 8.375 8.705 -0.330 RESID 42 (G): N 106.311 106.311 106.479 -0.168 RESID 42 (G): CA 48.231 48.231 47.208 1.023 RESID 42 (G): H 8.581 8.581 8.470 0.111 RESID 43 (K): N 120.717 120.717 121.843 -1.126 RESID 43 (K): HA 3.971 3.971 4.082 -0.111 RESID 43 (K): CA 60.040 60.040 59.404 0.636 RESID 43 (K): CB 32.393 32.393 32.455 -0.062 RESID 43 (K): H 7.293 7.293 7.581 -0.288 RESID 44 (V): N 119.884 119.884 119.339 0.545 RESID 44 (V): HA 3.641 3.641 3.785 -0.144 RESID 44 (V): CA 66.444 66.444 66.400 0.044 RESID 44 (V): CB 32.056 32.056 31.852 0.204 RESID 44 (V): H 7.560 7.560 7.462 0.098 RESID 45 (M): N 117.256 117.256 118.122 -0.866 RESID 45 (M): HA 4.179 4.179 4.162 0.017 RESID 45 (M): CA 57.934 57.934 57.980 -0.046 RESID 45 (M): CB 31.407 31.407 31.472 -0.065 RESID 45 (M): H 8.575 8.575 7.709 0.866 RESID 46 (R): N 118.652 118.652 119.444 -0.792 RESID 46 (R): HA 4.594 4.594 4.216 0.378 RESID 46 (R): CA 59.423 59.423 59.257 0.166 RESID 46 (R): CB 29.860 29.860 30.044 -0.184 RESID 46 (R): H 8.080 8.080 8.140 -0.060 RESID 47 (M): N 122.632 122.632 121.017 1.615 RESID 47 (M): HA 4.179 4.179 4.218 -0.039 RESID 47 (M): CA 59.178 59.178 58.728 0.450 RESID 47 (M): CB 32.669 32.669 32.679 -0.010 RESID 47 (M): H 7.864 7.864 7.707 0.157 RESID 48 (L): N 117.884 117.884 115.283 2.601 RESID 48 (L): HA 4.362 4.362 4.259 0.103 RESID 48 (L): CA 54.538 54.538 54.924 -0.386 RESID 48 (L): CB 41.818 41.818 42.003 -0.185 RESID 48 (L): H 7.485 7.485 7.578 -0.093 RESID 49 (G): N 107.912 107.912 105.365 2.547 RESID 49 (G): CA 45.963 45.963 44.972 0.991 RESID 49 (G): H 7.884 7.884 7.708 0.176 RESID 50 (Q): N 117.606 117.606 120.104 -2.498 RESID 50 (Q): HA 4.501 4.501 4.429 0.072 RESID 50 (Q): CA 53.392 53.392 54.523 -1.131 RESID 50 (Q): CB 30.773 30.773 30.634 0.139 RESID 50 (Q): H 8.096 8.096 8.354 -0.258 RESID 51 (N): N 116.663 116.663 121.203 -4.540 RESID 51 (N): HA 5.122 5.122 5.083 0.039 RESID 51 (N): CA 51.230 51.230 51.426 -0.196 RESID 51 (N): CB 39.146 39.146 39.072 0.074 RESID 51 (N): H 8.693 8.693 8.643 0.050 RESID 52 (P): HA 4.689 4.689 4.605 0.084 RESID 53 (T): N 113.865 113.865 113.250 0.615 RESID 53 (T): H 8.985 8.985 8.256 0.729 RESID 54 (P): HA 4.186 4.186 4.279 -0.093 RESID 54 (P): CA 66.262 66.262 65.348 0.914 RESID 54 (P): CB 31.890 31.890 31.968 -0.078 RESID 55 (E): N 117.475 117.475 118.747 -1.272 RESID 55 (E): HA 4.044 4.044 4.089 -0.045 RESID 55 (E): CA 60.615 60.615 60.293 0.322 RESID 55 (E): CB 28.735 28.735 28.922 -0.187 RESID 55 (E): H 8.785 8.785 8.986 -0.201 RESID 56 (E): N 121.699 121.699 120.543 1.156 RESID 56 (E): HA 4.024 4.024 4.101 -0.077 RESID 56 (E): CA 59.255 59.255 58.958 0.298 RESID 56 (E): CB 30.096 30.096 29.758 0.338 RESID 56 (E): H 7.815 7.815 7.575 0.240 RESID 57 (L): N 118.421 118.421 120.392 -1.971 RESID 57 (L): HA 4.013 4.013 3.978 0.035 RESID 57 (L): CA 56.562 56.562 58.065 -1.503 RESID 57 (L): CB 42.732 42.732 41.739 0.993 RESID 57 (L): H 8.246 8.246 7.656 0.590 RESID 58 (Q): N 118.349 118.349 119.717 -1.368 RESID 58 (Q): HA 3.697 3.697 3.998 -0.301 RESID 58 (Q): CA 58.337 58.337 58.845 -0.508 RESID 58 (Q): CB 28.568 28.568 28.336 0.232 RESID 58 (Q): H 8.003 8.003 8.358 -0.355 RESID 59 (E): N 119.049 119.049 120.326 -1.277 RESID 59 (E): HA 4.097 4.097 4.040 0.057 RESID 59 (E): CA 59.641 59.641 59.468 0.173 RESID 59 (E): CB 29.621 29.621 29.501 0.120 RESID 59 (E): H 7.979 7.979 7.752 0.227 RESID 60 (M): N 117.492 117.492 117.999 -0.507 RESID 60 (M): HA 4.083 4.083 4.234 -0.151 RESID 60 (M): CA 59.764 59.764 57.579 2.185 RESID 60 (M): CB 34.533 34.533 32.050 2.483 RESID 60 (M): H 7.776 7.776 7.889 -0.113 RESID 61 (I): N 118.035 118.035 120.959 -2.924 RESID 61 (I): HA 3.717 3.717 3.691 0.026 RESID 61 (I): CA 63.113 63.113 65.222 -2.110 RESID 61 (I): CB 36.290 36.290 37.727 -1.437 RESID 61 (I): H 7.564 7.564 8.111 -0.547 RESID 62 (D): N 119.355 119.355 120.392 -1.037 RESID 62 (D): HA 4.347 4.347 4.491 -0.144 RESID 62 (D): CA 57.676 57.676 56.946 0.730 RESID 62 (D): CB 40.352 40.352 40.686 -0.334 RESID 62 (D): H 8.801 8.801 7.791 1.010 RESID 63 (E): N 116.439 116.439 119.365 -2.926 RESID 63 (E): HA 4.063 4.063 4.113 -0.050 RESID 63 (E): CA 58.821 58.821 58.588 0.233 RESID 63 (E): CB 30.124 30.124 29.980 0.144 RESID 63 (E): H 7.702 7.702 7.607 0.095 RESID 64 (V): N 112.796 112.796 117.943 -5.147 RESID 64 (V): HA 4.194 4.194 3.783 0.411 RESID 64 (V): CA 61.611 61.611 64.283 -2.672 RESID 64 (V): CB 32.664 32.664 32.319 0.345 RESID 64 (V): H 7.151 7.151 8.075 -0.924 RESID 65 (D): N 121.138 121.138 118.187 2.951 RESID 65 (D): HA 4.510 4.510 4.462 0.048 RESID 65 (D): CA 53.565 53.565 55.383 -1.818 RESID 65 (D): CB 41.017 41.017 40.203 0.814 RESID 65 (D): H 7.866 7.866 7.622 0.244 RESID 66 (E): N 128.324 128.324 125.977 2.347 RESID 66 (E): HA 4.194 4.194 4.038 0.156 RESID 66 (E): CA 58.452 58.452 58.720 -0.268 RESID 66 (E): CB 31.113 31.113 30.171 0.942 RESID 66 (E): H 8.187 8.187 8.375 -0.188 RESID 67 (D): N 114.662 114.662 116.249 -1.587 RESID 67 (D): HA 4.690 4.690 4.609 0.081 RESID 67 (D): CA 52.760 52.760 52.950 -0.191 RESID 67 (D): CB 40.354 40.354 40.841 -0.487 RESID 67 (D): H 8.111 8.111 7.766 0.345 RESID 68 (G): N 109.084 109.084 108.111 0.973 RESID 68 (G): CA 47.136 47.136 45.896 1.240 RESID 68 (G): H 7.771 7.771 7.928 -0.157 RESID 69 (S): N 117.283 117.283 115.334 1.949 RESID 69 (S): HA 4.217 4.217 4.238 -0.021 RESID 69 (S): CA 60.270 60.270 60.089 0.181 RESID 69 (S): CB 64.648 64.648 63.677 0.971 RESID 69 (S): H 8.632 8.632 8.800 -0.168 RESID 70 (G): N 116.242 116.242 110.266 5.976 RESID 70 (G): CA 45.488 45.488 45.477 0.011 RESID 70 (G): H 10.710 10.710 8.780 1.930 RESID 71 (T): N 106.843 106.843 111.471 -4.628 RESID 71 (T): HA 4.941 4.941 4.580 0.361 RESID 71 (T): CA 58.422 58.422 60.078 -1.656 RESID 71 (T): CB 73.822 73.822 72.573 1.249 RESID 71 (T): H 7.551 7.551 7.458 0.093 RESID 72 (V): N 127.231 127.231 123.065 4.166 RESID 72 (V): HA 5.074 5.074 4.762 0.312 RESID 72 (V): CA 61.797 61.797 60.525 1.272 RESID 72 (V): CB 33.925 33.925 33.274 0.651 RESID 72 (V): H 9.690 9.690 8.248 1.442 RESID 73 (D): N 129.232 129.232 128.201 1.031 RESID 73 (D): HA 5.092 5.092 4.200 0.892 RESID 73 (D): CA 52.381 52.381 53.655 -1.274 RESID 73 (D): CB 42.040 42.040 43.083 -1.043 RESID 73 (D): H 8.828 8.828 8.545 0.283 RESID 74 (F): N 118.313 118.313 119.601 -1.288 RESID 74 (F): HA 3.281 3.281 4.234 -0.953 RESID 74 (F): CA 61.369 61.369 60.783 0.585 RESID 74 (F): CB 38.590 38.590 38.217 0.373 RESID 74 (F): H 8.496 8.496 6.692 1.804 RESID 75 (D): N 117.592 117.592 118.983 -1.391 RESID 75 (D): HA 3.924 3.924 4.421 -0.497 RESID 75 (D): CA 57.857 57.857 57.799 0.058 RESID 75 (D): CB 39.984 39.984 39.947 0.037 RESID 75 (D): H 7.708 7.708 8.913 -1.205 RESID 76 (E): N 120.100 120.100 120.619 -0.519 RESID 76 (E): HA 3.919 3.919 4.005 -0.086 RESID 76 (E): CA 58.410 58.410 59.180 -0.770 RESID 76 (E): CB 30.227 30.227 29.625 0.602 RESID 76 (E): H 8.267 8.267 8.034 0.233 RESID 77 (F): N 122.101 122.101 121.097 1.004 RESID 77 (F): HA 3.691 3.691 4.173 -0.482 RESID 77 (F): CA 60.916 60.916 61.529 -0.613 RESID 77 (F): CB 40.070 40.070 39.480 0.590 RESID 77 (F): H 8.760 8.760 8.673 0.087 RESID 78 (L): N 120.110 120.110 119.902 0.208 RESID 78 (L): HA 3.227 3.227 3.859 -0.632 RESID 78 (L): CA 58.115 58.115 58.474 -0.359 RESID 78 (L): CB 41.610 41.610 41.840 -0.230 RESID 78 (L): H 8.404 8.404 8.564 -0.160 RESID 79 (V): N 116.259 116.259 119.750 -3.491 RESID 79 (V): HA 3.207 3.207 3.460 -0.253 RESID 79 (V): CA 66.629 66.629 66.817 -0.188 RESID 79 (V): CB 31.437 31.437 31.074 0.363 RESID 79 (V): H 7.132 7.132 7.907 -0.775 RESID 80 (M): N 118.429 118.429 117.426 1.003 RESID 80 (M): HA 3.810 3.810 4.008 -0.198 RESID 80 (M): CA 57.828 57.828 57.620 0.208 RESID 80 (M): CB 31.114 31.114 31.621 -0.507 RESID 80 (M): H 7.191 7.191 7.616 -0.425 RESID 81 (M): H 8.104 8.104 7.511 0.593 RESID 86 (K): N 118.058 118.058 121.942 -3.884 RESID 86 (K): HA 4.300 4.300 4.040 0.260 RESID 86 (K): CA 57.398 57.398 58.954 -1.556 RESID 86 (K): CB 32.846 32.846 32.534 0.312 RESID 86 (K): H 7.750 7.750 8.188 -0.438 RESID 87 (D): N 120.199 120.199 118.098 2.101 RESID 87 (D): HA 4.658 4.658 4.379 0.279 RESID 87 (D): CA 55.117 55.117 57.018 -1.901 RESID 87 (D): CB 41.376 41.376 40.758 0.618 RESID 87 (D): H 8.102 8.102 7.801 0.301 RESID 88 (D): N 121.497 121.497 119.433 2.064 RESID 88 (D): HA 4.690 4.690 4.398 0.292 RESID 88 (D): CA 54.666 54.666 56.939 -2.273 RESID 88 (D): CB 41.157 41.157 40.608 0.548 RESID 88 (D): H 8.363 8.363 8.591 -0.228 RESID 89 (S): N 115.602 115.602 114.897 0.705 RESID 89 (S): HA 4.347 4.347 4.191 0.156 RESID 89 (S): CA 59.571 59.571 61.048 -1.477 RESID 89 (S): CB 63.999 63.999 63.259 0.740 RESID 89 (S): H 8.251 8.251 7.881 0.370 RESID 90 (E): N 121.265 121.265 119.860 1.405 RESID 90 (E): HA 4.230 4.230 4.085 0.145 RESID 90 (E): CA 57.052 57.052 57.662 -0.610 RESID 90 (E): CB 29.810 29.810 29.785 0.025 RESID 90 (E): H 8.331 8.331 7.767 0.564 RESID 91 (N): N 118.544 118.544 118.927 -0.383 RESID 91 (N): HA 4.655 4.655 4.876 -0.221 RESID 91 (N): CA 53.461 53.461 53.329 0.132 RESID 91 (N): CB 39.208 39.208 39.468 -0.260 RESID 91 (N): H 8.131 8.131 8.040 0.091 RESID 95 (Q): HA 3.993 3.993 4.529 -0.536 RESID 95 (Q): CA 56.411 56.411 55.620 0.791 RESID 95 (Q): CB 29.282 29.282 29.549 -0.267 RESID 96 (G): N 109.372 109.372 110.419 -1.047 RESID 96 (G): CA 45.688 45.688 45.271 0.417 RESID 96 (G): H 8.110 8.110 8.588 -0.478 RESID 97 (R): N 120.154 120.154 122.510 -2.356 RESID 97 (R): HA 4.467 4.467 4.539 -0.072 RESID 97 (R): CA 55.566 55.566 55.626 -0.060 RESID 97 (R): CB 31.505 31.505 30.916 0.589 RESID 97 (R): H 7.966 7.966 8.511 -0.545 RESID 99 (V): HA 4.142 4.142 3.882 0.260 RESID 99 (V): CA 62.039 62.039 64.516 -2.477 RESID 99 (V): CB 30.875 30.875 32.228 -1.353 RESID 100 (R): N 125.661 125.661 117.376 8.285 RESID 100 (R): HA 4.501 4.501 3.944 0.557 RESID 100 (R): CA 55.557 55.557 57.792 -2.235 RESID 100 (R): H 8.379 8.379 8.364 0.015 RESID 102 (S): HA 4.356 4.356 4.516 -0.160 RESID 102 (S): CA 57.361 57.361 57.554 -0.193 RESID 102 (S): CB 65.237 65.237 65.228 0.009 RESID 103 (A): N 125.468 125.468 130.146 -4.678 RESID 103 (A): HA 4.011 4.011 4.208 -0.197 RESID 103 (A): CA 55.985 55.985 54.858 1.127 RESID 103 (A): CB 18.593 18.593 18.933 -0.341 RESID 103 (A): H 9.148 9.148 8.907 0.241 RESID 104 (D): N 115.217 115.217 118.854 -3.637 RESID 104 (D): HA 4.308 4.308 4.612 -0.304 RESID 104 (D): CA 57.307 57.307 56.769 0.538 RESID 104 (D): CB 40.978 40.978 39.941 1.037 RESID 104 (D): H 8.517 8.517 7.979 0.537 RESID 105 (A): N 122.884 122.884 121.845 1.039 RESID 105 (A): HA 4.080 4.080 4.387 -0.307 RESID 105 (A): CA 55.104 55.104 54.730 0.374 RESID 105 (A): CB 18.337 18.337 18.596 -0.259 RESID 105 (A): H 7.953 7.953 8.101 -0.148 RESID 106 (M): N 118.710 118.710 118.054 0.656 RESID 106 (M): HA 3.987 3.987 4.019 -0.032 RESID 106 (M): CA 59.704 59.704 59.788 -0.085 RESID 106 (M): CB 33.450 33.450 32.732 0.718 RESID 106 (M): H 8.186 8.186 7.634 0.552 RESID 107 (M): N 116.864 116.864 118.123 -1.259 RESID 107 (M): HA 4.446 4.446 4.122 0.324 RESID 107 (M): CA 57.649 57.649 59.472 -1.823 RESID 107 (M): CB 31.359 31.359 32.236 -0.877 RESID 107 (M): H 8.483 8.483 7.917 0.566 RESID 108 (Q): N 117.959 117.959 118.727 -0.768 RESID 108 (Q): HA 4.009 4.009 3.928 0.081 RESID 108 (Q): CA 58.986 58.986 59.233 -0.246 RESID 108 (Q): CB 28.520 28.520 28.500 0.020 RESID 108 (Q): H 8.359 8.359 8.139 0.220 RESID 109 (A): N 121.657 121.657 122.555 -0.898 RESID 109 (A): HA 4.139 4.139 4.095 0.044 RESID 109 (A): CA 54.765 54.765 54.927 -0.162 RESID 109 (A): CB 18.439 18.439 18.529 -0.090 RESID 109 (A): H 7.855 7.855 8.017 -0.162 RESID 110 (L): N 116.183 116.183 118.983 -2.800 RESID 110 (L): HA 4.125 4.125 4.018 0.107 RESID 110 (L): CA 57.432 57.432 57.784 -0.352 RESID 110 (L): CB 42.632 42.632 42.031 0.601 RESID 110 (L): H 7.933 7.933 7.840 0.093 RESID 111 (L): CA 55.610 55.610 55.794 -0.184 RESID 111 (L): CB 42.892 42.892 41.651 1.241 RESID 112 (G): N 109.198 109.198 105.674 3.524 RESID 112 (G): CA 46.067 46.067 45.623 0.444 RESID 112 (G): H 7.928 7.928 7.627 0.301 RESID 113 (A): N 124.374 124.374 121.453 2.921 RESID 113 (A): HA 4.263 4.263 4.078 0.185 RESID 113 (A): CA 53.404 53.404 52.375 1.029 RESID 113 (A): CB 18.713 18.713 19.252 -0.539 RESID 113 (A): H 8.211 8.211 7.441 0.770 RESID 114 (R): N 117.947 117.947 116.030 1.917 RESID 114 (R): HA 4.247 4.247 3.957 0.290 RESID 114 (R): CA 56.568 56.568 56.261 0.307 RESID 114 (R): CB 30.389 30.389 28.027 2.362 RESID 114 (R): H 7.974 7.974 8.467 -0.493 RESID 115 (A): N 123.079 123.079 116.735 6.344 RESID 115 (A): HA 4.216 4.216 3.986 0.230 RESID 115 (A): CA 52.783 52.783 52.367 0.416 RESID 115 (A): CB 18.915 18.915 18.072 0.843 RESID 115 (A): H 7.969 7.969 8.579 -0.610 RESID 116 (K): N 120.562 120.562 115.619 4.943 RESID 116 (K): HA 4.239 4.239 3.923 0.316 RESID 116 (K): CA 57.421 57.421 57.472 -0.051 RESID 116 (K): CB 33.373 33.373 32.337 1.036 RESID 116 (K): H 8.310 8.310 7.795 0.515 RESID 117 (E): N 121.115 121.115 120.394 0.721 RESID 117 (E): HA 4.259 4.259 4.398 -0.139 RESID 117 (E): CA 57.347 57.347 56.170 1.177 RESID 117 (E): CB 30.037 30.037 27.840 2.196 RESID 117 (E): H 8.646 8.646 8.639 0.007 RESID 118 (S): N 115.616 115.616 116.800 -1.184 RESID 118 (S): HA 4.322 4.322 4.207 0.115 RESID 118 (S): CA 59.082 59.082 61.129 -2.047 RESID 118 (S): CB 63.624 63.624 63.221 0.403 RESID 118 (S): H 8.346 8.346 7.971 0.374 RESID 119 (L): N 122.984 122.984 121.294 1.690 RESID 119 (L): HA 4.308 4.308 4.165 0.143 RESID 119 (L): CA 55.503 55.503 55.707 -0.204 RESID 119 (L): CB 42.261 42.261 42.639 -0.378 RESID 119 (L): H 7.970 7.970 7.993 -0.023 RESID 120 (D): N 120.516 120.516 117.614 2.902 RESID 120 (D): HA 4.610 4.610 4.342 0.268 RESID 120 (D): CA 54.452 54.452 55.274 -0.822 RESID 120 (D): CB 41.020 41.020 40.230 0.790 RESID 120 (D): H 8.149 8.149 7.690 0.459 RESID 121 (L): N 122.598 122.598 120.119 2.479 RESID 121 (L): HA 4.275 4.275 3.950 0.325 RESID 121 (L): CA 56.021 56.021 56.849 -0.828 RESID 121 (L): CB 42.054 42.054 42.367 -0.313 RESID 121 (L): H 8.111 8.111 8.544 -0.433 RESID 122 (R): N 119.425 119.425 117.904 1.521 RESID 122 (R): HA 4.247 4.247 4.066 0.181 RESID 122 (R): CA 56.615 56.615 57.404 -0.789 RESID 122 (R): CB 30.436 30.436 29.675 0.761 RESID 122 (R): H 8.131 8.131 7.982 0.149 RESID 123 (A): CA 53.144 53.144 52.387 0.757 RESID 123 (A): CB 19.123 19.123 19.709 -0.586 RESID 124 (H): N 117.075 117.075 117.859 -0.784 RESID 124 (H): CA 56.097 56.097 55.814 0.283 RESID 124 (H): CB 30.425 30.425 31.306 -0.881 RESID 124 (H): H 8.185 8.185 8.152 0.033 RESID 125 (L): HA 4.354 4.354 4.735 -0.381 RESID 125 (L): CA 55.257 55.257 54.989 0.268 RESID 125 (L): CB 42.301 42.301 43.610 -1.309 N HA C CA CB H RESID -7 (G): 0.010 ----- ----- -0.065 ----- 0.183 RESID 0 (D): -0.114 -0.102 ----- 0.667 0.284 -0.362 RESID 1 (M): 2.780 0.384 ----- -0.167 1.141 0.430 RESID 2 (D): -0.315 -0.035 ----- -1.518 0.317 ----- RESID 3 (D): 0.569 0.050 ----- -1.046 0.456 -0.268 RESID 4 (I): 1.358 0.233 ----- -0.061 0.316 0.063 RESID 5 (Y): 2.563 0.259 ----- -1.717 -0.083 0.381 RESID 6 (K): -0.232 -0.049 ----- 0.730 0.193 -0.532 RESID 7 (A): -1.165 0.017 ----- -0.522 -0.164 -0.721 RESID 8 (A): -0.940 0.254 ----- -0.331 0.025 -0.273 RESID 9 (V): -0.788 -0.346 ----- -0.823 0.249 0.030 RESID 10 (E): -1.071 0.079 ----- -0.727 -0.320 -0.504 RESID 11 (Q): -0.627 0.046 ----- -1.543 -1.028 -0.733 RESID 12 (L): 1.710 -0.067 ----- 1.916 -0.679 -0.843 RESID 13 (T): 3.932 -0.103 ----- 1.203 -0.307 0.742 RESID 14 (E): 0.300 -0.004 ----- -0.673 0.225 0.029 RESID 15 (E): -0.881 0.008 ----- 0.652 0.107 0.015 RESID 16 (Q): 1.098 -0.280 ----- 0.687 1.370 0.284 RESID 17 (K): -1.839 0.023 ----- 1.907 -0.322 0.636 RESID 18 (N): -0.520 0.055 ----- 0.025 -0.456 0.210 RESID 19 (E): 3.516 0.164 ----- 0.436 0.069 -0.072 RESID 20 (F): -4.096 0.649 ----- -0.816 -0.894 -0.048 RESID 21 (K): 2.830 0.192 ----- -0.444 -0.140 0.947 RESID 22 (A): 0.657 0.065 ----- ----- -0.376 0.311 RESID 23 (A): -1.782 0.086 ----- 0.871 1.048 0.301 RESID 24 (F): 2.059 -0.391 ----- 1.397 0.708 1.169 RESID 25 (D): -1.317 0.047 ----- -0.025 -0.853 0.851 RESID 26 (I): 0.282 0.135 ----- 0.165 0.281 -0.140 RESID 27 (F): 4.089 ----- ----- -0.850 2.132 0.329 RESID 28 (V): -12.005 0.440 ----- -2.486 0.102 -0.044 RESID 29 (L): 4.599 0.020 ----- 0.787 -0.412 0.033 RESID 30 (G): 1.624 ----- ----- 0.536 ----- 0.660 RESID 31 (A): -0.262 0.113 ----- 0.310 0.701 0.515 RESID 32 (E): 0.983 0.049 ----- 0.177 0.225 0.185 RESID 33 (D): 0.094 0.116 ----- -0.782 0.652 -0.253 RESID 34 (G): -2.891 ----- ----- 1.134 ----- -0.016 RESID 35 (S): -1.879 0.093 ----- 0.407 -0.262 -0.077 RESID 36 (I): -3.161 -0.220 ----- -0.013 1.740 0.020 RESID 37 (S): 4.832 0.373 ----- -0.266 1.488 1.500 RESID 38 (T): -7.640 0.448 ----- -1.143 -0.366 0.033 RESID 39 (K): 2.864 -0.004 ----- 0.127 -0.054 -0.188 RESID 40 (E): 0.877 0.041 ----- 2.506 1.010 -0.530 RESID 41 (L): -2.083 0.018 ----- 0.401 0.166 -0.330 RESID 42 (G): -0.168 ----- ----- 1.023 ----- 0.111 RESID 43 (K): -1.126 -0.111 ----- 0.636 -0.062 -0.288 RESID 44 (V): 0.545 -0.144 ----- 0.044 0.204 0.098 RESID 45 (M): -0.866 0.017 ----- -0.046 -0.065 0.866 RESID 46 (R): -0.792 0.378 ----- 0.166 -0.184 -0.060 RESID 47 (M): 1.615 -0.039 ----- 0.450 -0.010 0.157 RESID 48 (L): 2.601 0.103 ----- -0.386 -0.185 -0.093 RESID 49 (G): 2.547 ----- ----- 0.991 ----- 0.176 RESID 50 (Q): -2.498 0.072 ----- -1.131 0.139 -0.258 RESID 51 (N): -4.540 0.039 ----- -0.196 0.074 0.050 RESID 52 (P): ----- 0.084 ----- ----- ----- ----- RESID 53 (T): 0.615 ----- ----- ----- ----- 0.729 RESID 54 (P): ----- -0.093 ----- 0.914 -0.078 ----- RESID 55 (E): -1.272 -0.045 ----- 0.322 -0.187 -0.201 RESID 56 (E): 1.156 -0.077 ----- 0.298 0.338 0.240 RESID 57 (L): -1.971 0.035 ----- -1.503 0.993 0.590 RESID 58 (Q): -1.368 -0.301 ----- -0.508 0.232 -0.355 RESID 59 (E): -1.277 0.057 ----- 0.173 0.120 0.227 RESID 60 (M): -0.507 -0.151 ----- 2.185 2.483 -0.113 RESID 61 (I): -2.924 0.026 ----- -2.110 -1.437 -0.547 RESID 62 (D): -1.037 -0.144 ----- 0.730 -0.334 1.010 RESID 63 (E): -2.926 -0.050 ----- 0.233 0.144 0.095 RESID 64 (V): -5.147 0.411 ----- -2.672 0.345 -0.924 RESID 65 (D): 2.951 0.048 ----- -1.818 0.814 0.244 RESID 66 (E): 2.347 0.156 ----- -0.268 0.942 -0.188 RESID 67 (D): -1.587 0.081 ----- -0.191 -0.487 0.345 RESID 68 (G): 0.973 ----- ----- 1.240 ----- -0.157 RESID 69 (S): 1.949 -0.021 ----- 0.181 0.971 -0.168 RESID 70 (G): 5.976 ----- ----- 0.011 ----- 1.930 RESID 71 (T): -4.628 0.361 ----- -1.656 1.249 0.093 RESID 72 (V): 4.166 0.312 ----- 1.272 0.651 1.442 RESID 73 (D): 1.031 0.892 ----- -1.274 -1.043 0.283 RESID 74 (F): -1.288 -0.953 ----- 0.585 0.373 1.804 RESID 75 (D): -1.391 -0.497 ----- 0.058 0.037 -1.205 RESID 76 (E): -0.519 -0.086 ----- -0.770 0.602 0.233 RESID 77 (F): 1.004 -0.482 ----- -0.613 0.590 0.087 RESID 78 (L): 0.208 -0.632 ----- -0.359 -0.230 -0.160 RESID 79 (V): -3.491 -0.253 ----- -0.188 0.363 -0.775 RESID 80 (M): 1.003 -0.198 ----- 0.208 -0.507 -0.425 RESID 81 (M): ----- ----- ----- ----- ----- 0.593 RESID 86 (K): -3.884 0.260 ----- -1.556 0.312 -0.438 RESID 87 (D): 2.101 0.279 ----- -1.901 0.618 0.301 RESID 88 (D): 2.064 0.292 ----- -2.273 0.548 -0.228 RESID 89 (S): 0.705 0.156 ----- -1.477 0.740 0.370 RESID 90 (E): 1.405 0.145 ----- -0.610 0.025 0.564 RESID 91 (N): -0.383 -0.221 ----- 0.132 -0.260 0.091 RESID 95 (Q): ----- -0.536 ----- 0.791 -0.267 ----- RESID 96 (G): -1.047 ----- ----- 0.417 ----- -0.478 RESID 97 (R): -2.356 -0.072 ----- -0.060 0.589 -0.545 RESID 99 (V): ----- 0.260 ----- -2.477 -1.353 ----- RESID 100 (R): 8.285 0.557 ----- -2.235 ----- 0.015 RESID 102 (S): ----- -0.160 ----- -0.193 0.009 ----- RESID 103 (A): -4.678 -0.197 ----- 1.127 -0.341 0.241 RESID 104 (D): -3.637 -0.304 ----- 0.538 1.037 0.537 RESID 105 (A): 1.039 -0.307 ----- 0.374 -0.259 -0.148 RESID 106 (M): 0.656 -0.032 ----- -0.085 0.718 0.552 RESID 107 (M): -1.259 0.324 ----- -1.823 -0.877 0.566 RESID 108 (Q): -0.768 0.081 ----- -0.246 0.020 0.220 RESID 109 (A): -0.898 0.044 ----- -0.162 -0.090 -0.162 RESID 110 (L): -2.800 0.107 ----- -0.352 0.601 0.093 RESID 111 (L): ----- ----- ----- -0.184 1.241 ----- RESID 112 (G): 3.524 ----- ----- 0.444 ----- 0.301 RESID 113 (A): 2.921 0.185 ----- 1.029 -0.539 0.770 RESID 114 (R): 1.917 0.290 ----- 0.307 2.362 -0.493 RESID 115 (A): 6.344 0.230 ----- 0.416 0.843 -0.610 RESID 116 (K): 4.943 0.316 ----- -0.051 1.036 0.515 RESID 117 (E): 0.721 -0.139 ----- 1.177 2.196 0.007 RESID 118 (S): -1.184 0.115 ----- -2.047 0.403 0.374 RESID 119 (L): 1.690 0.143 ----- -0.204 -0.378 -0.023 RESID 120 (D): 2.902 0.268 ----- -0.822 0.790 0.459 RESID 121 (L): 2.479 0.325 ----- -0.828 -0.313 -0.433 RESID 122 (R): 1.521 0.181 ----- -0.789 0.761 0.149 RESID 123 (A): ----- ----- ----- 0.757 -0.586 ----- RESID 124 (H): -0.784 ----- ----- 0.283 -0.881 0.033 RESID 125 (L): ----- -0.381 ----- 0.268 -1.309 ----- DATA CS_STAT_INFO N RMS: 2.777 ppm Count: 114 Average Difference: -0.126 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 126 Average Difference: -0.052 +/- 0.274 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: 1.035 ppm Count: 120 Average Difference: 0.125 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 0.760 ppm Count: 110 Average Difference: -0.207 +/- 0.735 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 115 Average Difference: -0.100 +/- 0.520 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID -9 (H): CB 30.577 30.577 31.799 -1.222 RESID -7 (G): N 108.818 108.818 104.980 3.838 RESID -7 (G): CA 45.184 45.184 44.618 0.566 RESID -7 (G): H 8.330 8.330 8.479 -0.149 RESID 0 (D): N 115.716 115.716 115.823 -0.107 RESID 0 (D): HA 4.488 4.488 4.613 -0.125 RESID 0 (D): CA 58.683 58.683 59.056 -0.373 RESID 0 (D): CB 63.996 63.996 64.433 -0.437 RESID 0 (D): H 8.155 8.155 8.728 -0.573 RESID 1 (M): N 121.815 121.815 121.526 0.289 RESID 1 (M): HA 4.450 4.450 4.901 -0.451 RESID 1 (M): CA 55.996 55.996 54.328 1.668 RESID 1 (M): CB 32.334 32.334 33.663 -1.329 RESID 1 (M): H 8.553 8.553 8.361 0.192 RESID 2 (D): N 119.828 119.828 122.110 -2.282 RESID 2 (D): HA 4.481 4.481 4.408 0.073 RESID 2 (D): CA 56.123 56.123 57.082 -0.959 RESID 2 (D): CB 41.111 41.111 40.542 0.569 RESID 3 (D): N 119.912 119.912 120.641 -0.729 RESID 3 (D): HA 4.476 4.476 4.462 0.014 RESID 3 (D): CA 56.220 56.220 57.363 -1.143 RESID 3 (D): CB 40.942 40.942 40.373 0.569 RESID 3 (D): H 8.098 8.098 8.712 -0.614 RESID 4 (I): N 120.617 120.617 120.011 0.606 RESID 4 (I): HA 3.847 3.847 3.729 0.118 RESID 4 (I): CA 63.837 63.837 64.283 -0.446 RESID 4 (I): CB 37.788 37.788 37.730 0.058 RESID 4 (I): H 7.897 7.897 7.812 0.085 RESID 5 (Y): N 121.116 121.116 121.027 0.089 RESID 5 (Y): HA 4.308 4.308 3.916 0.392 RESID 5 (Y): CA 60.251 60.251 62.046 -1.795 RESID 5 (Y): CB 37.589 37.589 38.239 -0.650 RESID 5 (Y): H 7.961 7.961 7.889 0.072 RESID 6 (K): N 120.005 120.005 118.268 1.737 RESID 6 (K): HA 3.923 3.923 3.768 0.155 RESID 6 (K): CA 59.544 59.544 58.854 0.690 RESID 6 (K): CB 32.355 32.355 32.136 0.219 RESID 6 (K): H 8.008 8.008 8.117 -0.109 RESID 7 (A): N 120.589 120.589 121.385 -0.796 RESID 7 (A): HA 4.154 4.154 4.065 0.089 RESID 7 (A): CA 54.517 54.517 54.928 -0.411 RESID 7 (A): CB 18.086 18.086 18.114 -0.028 RESID 7 (A): H 7.816 7.816 8.046 -0.230 RESID 8 (A): N 120.065 120.065 121.287 -1.222 RESID 8 (A): HA 4.154 4.154 3.956 0.198 RESID 8 (A): CA 54.698 54.698 55.029 -0.331 RESID 8 (A): CB 18.483 18.483 18.051 0.432 RESID 8 (A): H 7.622 7.622 8.209 -0.587 RESID 9 (V): N 118.101 118.101 118.248 -0.147 RESID 9 (V): HA 3.559 3.559 3.516 0.043 RESID 9 (V): CA 66.034 66.034 66.492 -0.458 RESID 9 (V): CB 31.682 31.682 31.039 0.643 RESID 9 (V): H 7.974 7.974 7.440 0.534 RESID 10 (E): N 118.217 118.217 118.590 -0.373 RESID 10 (E): HA 4.127 4.127 4.043 0.084 RESID 10 (E): CA 58.269 58.269 58.655 -0.386 RESID 10 (E): CB 29.564 29.564 29.726 -0.162 RESID 10 (E): H 7.682 7.682 7.550 0.132 RESID 11 (Q): N 114.903 114.903 116.374 -1.471 RESID 11 (Q): HA 4.323 4.323 4.233 0.090 RESID 11 (Q): CA 55.652 55.652 56.945 -1.293 RESID 11 (Q): CB 29.447 29.447 29.430 0.017 RESID 11 (Q): H 7.404 7.404 7.625 -0.221 RESID 12 (L): N 120.467 120.467 121.480 -1.013 RESID 12 (L): HA 4.582 4.582 4.292 0.290 RESID 12 (L): CA 54.997 54.997 54.720 0.277 RESID 12 (L): CB 43.566 43.566 42.770 0.796 RESID 12 (L): H 7.354 7.354 7.987 -0.633 RESID 13 (T): N 113.431 113.431 113.624 -0.193 RESID 13 (T): HA 4.462 4.462 4.723 -0.261 RESID 13 (T): CA 60.759 60.759 59.713 1.046 RESID 13 (T): CB 71.101 71.101 71.725 -0.624 RESID 13 (T): H 8.844 8.844 8.107 0.737 RESID 14 (E): N 121.790 121.790 120.837 0.953 RESID 14 (E): HA 3.963 3.963 3.994 -0.031 RESID 14 (E): CA 59.874 59.874 60.075 -0.201 RESID 14 (E): CB 29.318 29.318 29.396 -0.078 RESID 14 (E): H 9.013 9.013 8.933 0.080 RESID 15 (E): N 117.495 117.495 119.572 -2.077 RESID 15 (E): HA 4.060 4.060 4.048 0.012 RESID 15 (E): CA 60.332 60.332 59.458 0.874 RESID 15 (E): CB 29.176 29.176 29.193 -0.017 RESID 15 (E): H 8.653 8.653 8.479 0.174 RESID 16 (Q): N 119.205 119.205 119.495 -0.290 RESID 16 (Q): HA 3.857 3.857 4.064 -0.207 RESID 16 (Q): CA 58.948 58.948 58.810 0.138 RESID 16 (Q): CB 29.731 29.731 28.736 0.995 RESID 16 (Q): H 7.839 7.839 7.613 0.226 RESID 17 (K): N 119.027 119.027 119.300 -0.273 RESID 17 (K): HA 4.024 4.024 4.166 -0.142 RESID 17 (K): CA 61.688 61.688 59.349 2.339 RESID 17 (K): CB 32.056 32.056 31.945 0.111 RESID 17 (K): H 8.539 8.539 8.211 0.328 RESID 18 (N): N 117.428 117.428 118.478 -1.050 RESID 18 (N): HA 4.562 4.562 4.472 0.090 RESID 18 (N): CA 56.173 56.173 56.780 -0.607 RESID 18 (N): CB 37.804 37.804 38.553 -0.750 RESID 18 (N): H 8.552 8.552 8.383 0.169 RESID 19 (E): N 123.611 123.611 120.655 2.956 RESID 19 (E): HA 4.205 4.205 3.991 0.214 RESID 19 (E): CA 59.798 59.798 59.448 0.350 RESID 19 (E): CB 29.406 29.406 29.370 0.035 RESID 19 (E): H 8.012 8.012 7.641 0.371 RESID 20 (F): N 117.357 117.357 118.687 -1.330 RESID 20 (F): HA 4.854 4.854 4.351 0.503 RESID 20 (F): CA 60.733 60.733 61.403 -0.669 RESID 20 (F): CB 38.322 38.322 38.926 -0.604 RESID 20 (F): H 8.320 8.320 7.945 0.375 RESID 21 (K): N 122.064 122.064 121.184 0.880 RESID 21 (K): HA 4.025 4.025 4.022 0.003 RESID 21 (K): CA 58.674 58.674 60.079 -1.405 RESID 21 (K): CB 31.684 31.684 32.449 -0.765 RESID 21 (K): H 8.864 8.864 8.647 0.217 RESID 22 (A): N 121.827 121.827 121.052 0.775 RESID 22 (A): HA 4.213 4.213 4.183 0.030 RESID 22 (A): CB 17.731 17.731 18.347 -0.616 RESID 22 (A): H 8.009 8.009 7.820 0.189 RESID 23 (A): N 119.945 119.945 121.673 -1.728 RESID 23 (A): HA 4.129 4.129 4.161 -0.032 RESID 23 (A): CA 55.339 55.339 54.919 0.420 RESID 23 (A): CB 18.986 18.986 18.441 0.545 RESID 23 (A): H 8.178 8.178 7.763 0.415 RESID 24 (F): N 121.275 121.275 119.363 1.912 RESID 24 (F): HA 3.538 3.538 4.052 -0.514 RESID 24 (F): CA 62.413 62.413 61.402 1.011 RESID 24 (F): CB 39.741 39.741 39.108 0.633 RESID 24 (F): H 8.925 8.925 8.770 0.155 RESID 25 (D): N 117.407 117.407 119.027 -1.620 RESID 25 (D): HA 4.264 4.264 4.189 0.075 RESID 25 (D): CA 57.014 57.014 57.570 -0.556 RESID 25 (D): CB 39.897 39.897 40.491 -0.594 RESID 25 (D): H 8.714 8.714 8.068 0.646 RESID 26 (I): N 119.320 119.320 118.786 0.534 RESID 26 (I): HA 3.817 3.817 3.708 0.109 RESID 26 (I): CA 63.414 63.414 64.315 -0.901 RESID 26 (I): CB 37.442 37.442 38.182 -0.740 RESID 26 (I): H 7.337 7.337 7.519 -0.182 RESID 27 (F): N 123.734 123.734 120.875 2.859 RESID 27 (F): CA 60.576 60.576 61.141 -0.565 RESID 27 (F): CB 40.618 40.618 39.461 1.157 RESID 27 (F): H 8.139 8.139 8.051 0.088 RESID 28 (V): N 105.007 105.007 112.891 -7.884 RESID 28 (V): HA 4.083 4.083 4.057 0.026 RESID 28 (V): CA 61.156 61.156 60.580 0.576 RESID 28 (V): CB 31.392 31.392 30.216 1.176 RESID 28 (V): H 7.505 7.505 7.393 0.112 RESID 29 (L): N 126.175 126.175 123.328 2.847 RESID 29 (L): HA 4.095 4.095 3.999 0.096 RESID 29 (L): CA 57.496 57.496 56.580 0.916 RESID 29 (L): CB 41.575 41.575 41.767 -0.192 RESID 29 (L): H 7.274 7.274 7.541 -0.267 RESID 30 (G): N 113.173 113.173 111.765 1.408 RESID 30 (G): CA 45.540 45.540 44.886 0.653 RESID 30 (G): H 8.950 8.950 8.751 0.199 RESID 31 (A): N 124.109 124.109 123.761 0.348 RESID 31 (A): HA 4.457 4.457 4.563 -0.106 RESID 31 (A): CA 52.228 52.228 50.691 1.537 RESID 31 (A): CB 19.922 19.922 19.482 0.440 RESID 31 (A): H 8.131 8.131 8.078 0.053 RESID 32 (E): N 124.956 124.956 123.767 1.189 RESID 32 (E): HA 4.100 4.100 4.024 0.076 RESID 32 (E): CA 59.093 59.093 58.929 0.164 RESID 32 (E): CB 29.886 29.886 29.627 0.259 RESID 32 (E): H 9.204 9.204 8.819 0.385 RESID 33 (D): N 115.544 115.544 117.356 -1.812 RESID 33 (D): HA 4.765 4.765 4.471 0.294 RESID 33 (D): CA 53.071 53.071 54.437 -1.366 RESID 33 (D): CB 41.383 41.383 41.083 0.300 RESID 33 (D): H 8.156 8.156 8.087 0.069 RESID 34 (G): N 105.580 105.580 106.822 -1.242 RESID 34 (G): CA 46.739 46.739 45.080 1.659 RESID 34 (G): H 7.582 7.582 7.644 -0.062 RESID 35 (S): N 113.292 113.292 115.596 -2.304 RESID 35 (S): HA 4.960 4.960 4.563 0.397 RESID 35 (S): CA 57.390 57.390 57.993 -0.603 RESID 35 (S): CB 66.240 66.240 64.885 1.355 RESID 35 (S): H 7.584 7.584 7.836 -0.252 RESID 36 (I): N 119.513 119.513 115.395 4.118 RESID 36 (I): HA 3.763 3.763 4.658 -0.895 RESID 36 (I): CA 63.288 63.288 60.588 2.700 RESID 36 (I): CB 39.605 39.605 41.287 -1.682 RESID 36 (I): H 9.028 9.028 8.245 0.783 RESID 37 (S): N 126.146 126.146 116.783 9.363 RESID 37 (S): HA 5.198 5.198 4.984 0.214 RESID 37 (S): CA 57.010 57.010 56.147 0.863 RESID 37 (S): CB 67.563 67.563 65.359 2.204 RESID 37 (S): H 9.571 9.571 8.488 1.083 RESID 38 (T): N 111.059 111.059 114.243 -3.184 RESID 38 (T): HA 4.514 4.514 4.170 0.344 RESID 38 (T): CA 66.653 66.653 65.925 0.728 RESID 38 (T): CB 68.362 68.362 68.862 -0.500 RESID 38 (T): H 8.794 8.794 8.238 0.556 RESID 39 (K): N 123.369 123.369 121.390 1.979 RESID 39 (K): HA 4.056 4.056 4.097 -0.041 RESID 39 (K): CA 59.766 59.766 59.437 0.329 RESID 39 (K): CB 32.203 32.203 32.121 0.082 RESID 39 (K): H 8.044 8.044 8.317 -0.273 RESID 40 (E): N 119.970 119.970 119.072 0.898 RESID 40 (E): HA 4.174 4.174 4.106 0.068 RESID 40 (E): CA 61.272 61.272 59.134 2.138 RESID 40 (E): CB 30.192 30.192 29.313 0.879 RESID 40 (E): H 7.714 7.714 8.337 -0.623 RESID 41 (L): N 119.088 119.088 119.807 -0.719 RESID 41 (L): HA 4.249 4.249 4.149 0.100 RESID 41 (L): CA 57.871 57.871 57.541 0.330 RESID 41 (L): CB 42.236 42.236 41.747 0.489 RESID 41 (L): H 8.375 8.375 8.529 -0.154 RESID 42 (G): N 106.311 106.311 107.006 -0.695 RESID 42 (G): CA 48.231 48.231 47.055 1.176 RESID 42 (G): H 8.581 8.581 8.542 0.039 RESID 43 (K): N 120.717 120.717 122.999 -2.282 RESID 43 (K): HA 3.971 3.971 4.100 -0.129 RESID 43 (K): CA 60.040 60.040 58.632 1.408 RESID 43 (K): CB 32.393 32.393 32.289 0.104 RESID 43 (K): H 7.293 7.293 7.557 -0.264 RESID 44 (V): N 119.884 119.884 120.810 -0.926 RESID 44 (V): HA 3.641 3.641 3.567 0.074 RESID 44 (V): CA 66.444 66.444 65.690 0.754 RESID 44 (V): CB 32.056 32.056 31.617 0.439 RESID 44 (V): H 7.560 7.560 7.894 -0.334 RESID 45 (M): N 117.256 117.256 118.735 -1.479 RESID 45 (M): HA 4.179 4.179 4.037 0.142 RESID 45 (M): CA 57.934 57.934 58.651 -0.717 RESID 45 (M): CB 31.407 31.407 31.558 -0.151 RESID 45 (M): H 8.575 8.575 8.477 0.098 RESID 46 (R): N 118.652 118.652 118.115 0.537 RESID 46 (R): HA 4.594 4.594 4.085 0.509 RESID 46 (R): CA 59.423 59.423 59.218 0.205 RESID 46 (R): CB 29.860 29.860 30.066 -0.206 RESID 46 (R): H 8.080 8.080 7.769 0.311 RESID 47 (M): N 122.632 122.632 119.248 3.384 RESID 47 (M): HA 4.179 4.179 4.185 -0.006 RESID 47 (M): CA 59.178 59.178 57.794 1.384 RESID 47 (M): CB 32.669 32.669 32.386 0.283 RESID 47 (M): H 7.864 7.864 7.495 0.369 RESID 48 (L): N 117.884 117.884 114.802 3.082 RESID 48 (L): HA 4.362 4.362 4.189 0.173 RESID 48 (L): CA 54.538 54.538 55.886 -1.347 RESID 48 (L): CB 41.818 41.818 42.361 -0.543 RESID 48 (L): H 7.485 7.485 8.024 -0.539 RESID 49 (G): N 107.912 107.912 104.059 3.853 RESID 49 (G): CA 45.963 45.963 44.670 1.293 RESID 49 (G): H 7.884 7.884 7.623 0.261 RESID 50 (Q): N 117.606 117.606 119.128 -1.522 RESID 50 (Q): HA 4.501 4.501 4.584 -0.083 RESID 50 (Q): CA 53.392 53.392 53.902 -0.510 RESID 50 (Q): CB 30.773 30.773 31.126 -0.353 RESID 50 (Q): H 8.096 8.096 8.003 0.093 RESID 51 (N): N 116.663 116.663 121.171 -4.508 RESID 51 (N): HA 5.122 5.122 5.087 0.035 RESID 51 (N): CA 51.230 51.230 50.219 1.011 RESID 51 (N): CB 39.146 39.146 39.510 -0.364 RESID 51 (N): H 8.693 8.693 8.584 0.109 RESID 52 (P): HA 4.689 4.689 4.614 0.075 RESID 53 (T): N 113.865 113.865 112.261 1.604 RESID 53 (T): H 8.985 8.985 8.092 0.893 RESID 54 (P): HA 4.186 4.186 4.117 0.069 RESID 54 (P): CA 66.262 66.262 65.769 0.493 RESID 54 (P): CB 31.890 31.890 31.751 0.139 RESID 55 (E): N 117.475 117.475 116.457 1.018 RESID 55 (E): HA 4.044 4.044 4.021 0.023 RESID 55 (E): CA 60.615 60.615 59.756 0.859 RESID 55 (E): CB 28.735 28.735 29.132 -0.397 RESID 55 (E): H 8.785 8.785 8.900 -0.115 RESID 56 (E): N 121.699 121.699 119.706 1.993 RESID 56 (E): HA 4.024 4.024 4.107 -0.083 RESID 56 (E): CA 59.255 59.255 58.882 0.374 RESID 56 (E): CB 30.096 30.096 29.356 0.740 RESID 56 (E): H 7.815 7.815 7.600 0.215 RESID 57 (L): N 118.421 118.421 120.276 -1.855 RESID 57 (L): HA 4.013 4.013 3.991 0.022 RESID 57 (L): CA 56.562 56.562 58.249 -1.687 RESID 57 (L): CB 42.732 42.732 41.630 1.102 RESID 57 (L): H 8.246 8.246 7.942 0.304 RESID 58 (Q): N 118.349 118.349 118.928 -0.579 RESID 58 (Q): HA 3.697 3.697 3.880 -0.183 RESID 58 (Q): CA 58.337 58.337 59.411 -1.074 RESID 58 (Q): CB 28.568 28.568 28.619 -0.051 RESID 58 (Q): H 8.003 8.003 8.189 -0.186 RESID 59 (E): N 119.049 119.049 120.548 -1.499 RESID 59 (E): HA 4.097 4.097 4.039 0.058 RESID 59 (E): CA 59.641 59.641 59.037 0.604 RESID 59 (E): CB 29.621 29.621 29.233 0.388 RESID 59 (E): H 7.979 7.979 7.846 0.133 RESID 60 (M): N 117.492 117.492 120.388 -2.896 RESID 60 (M): HA 4.083 4.083 4.148 -0.065 RESID 60 (M): CA 59.764 59.764 59.492 0.272 RESID 60 (M): CB 34.533 34.533 32.741 1.792 RESID 60 (M): H 7.776 7.776 8.146 -0.370 RESID 61 (I): N 118.035 118.035 118.009 0.026 RESID 61 (I): HA 3.717 3.717 3.665 0.052 RESID 61 (I): CA 63.113 63.113 64.873 -1.760 RESID 61 (I): CB 36.290 36.290 37.767 -1.477 RESID 61 (I): H 7.564 7.564 7.985 -0.421 RESID 62 (D): N 119.355 119.355 118.567 0.788 RESID 62 (D): HA 4.347 4.347 4.426 -0.079 RESID 62 (D): CA 57.676 57.676 56.413 1.263 RESID 62 (D): CB 40.352 40.352 41.229 -0.877 RESID 62 (D): H 8.801 8.801 7.916 0.885 RESID 63 (E): N 116.439 116.439 120.591 -4.152 RESID 63 (E): HA 4.063 4.063 4.088 -0.025 RESID 63 (E): CA 58.821 58.821 58.986 -0.165 RESID 63 (E): CB 30.124 30.124 30.036 0.088 RESID 63 (E): H 7.702 7.702 8.244 -0.542 RESID 64 (V): N 112.796 112.796 111.604 1.192 RESID 64 (V): HA 4.194 4.194 4.189 0.005 RESID 64 (V): CA 61.611 61.611 61.772 -0.161 RESID 64 (V): CB 32.664 32.664 31.705 0.959 RESID 64 (V): H 7.151 7.151 7.698 -0.547 RESID 65 (D): N 121.138 121.138 120.376 0.762 RESID 65 (D): HA 4.510 4.510 4.585 -0.075 RESID 65 (D): CA 53.565 53.565 54.804 -1.239 RESID 65 (D): CB 41.017 41.017 41.704 -0.687 RESID 65 (D): H 7.866 7.866 7.454 0.412 RESID 66 (E): N 128.324 128.324 125.992 2.332 RESID 66 (E): HA 4.194 4.194 4.193 0.001 RESID 66 (E): CA 58.452 58.452 57.819 0.633 RESID 66 (E): CB 31.113 31.113 30.434 0.679 RESID 66 (E): H 8.187 8.187 8.477 -0.290 RESID 67 (D): N 114.662 114.662 115.496 -0.834 RESID 67 (D): HA 4.690 4.690 4.620 0.070 RESID 67 (D): CA 52.760 52.760 53.246 -0.486 RESID 67 (D): CB 40.354 40.354 40.236 0.118 RESID 67 (D): H 8.111 8.111 7.976 0.135 RESID 68 (G): N 109.084 109.084 108.332 0.752 RESID 68 (G): CA 47.136 47.136 46.049 1.087 RESID 68 (G): H 7.771 7.771 8.004 -0.233 RESID 69 (S): N 117.283 117.283 116.584 0.699 RESID 69 (S): HA 4.217 4.217 4.209 0.008 RESID 69 (S): CA 60.270 60.270 59.545 0.725 RESID 69 (S): CB 64.648 64.648 64.364 0.284 RESID 69 (S): H 8.632 8.632 8.744 -0.112 RESID 70 (G): N 116.242 116.242 111.346 4.896 RESID 70 (G): CA 45.488 45.488 45.391 0.097 RESID 70 (G): H 10.710 10.710 9.260 1.450 RESID 71 (T): N 106.843 106.843 115.406 -8.563 RESID 71 (T): HA 4.941 4.941 4.662 0.279 RESID 71 (T): CA 58.422 58.422 61.463 -3.041 RESID 71 (T): CB 73.822 73.822 72.146 1.676 RESID 71 (T): H 7.551 7.551 7.614 -0.062 RESID 72 (V): N 127.231 127.231 127.025 0.206 RESID 72 (V): HA 5.074 5.074 4.392 0.682 RESID 72 (V): CA 61.797 61.797 62.775 -0.978 RESID 72 (V): CB 33.925 33.925 31.648 2.277 RESID 72 (V): H 9.690 9.690 8.690 1.000 RESID 73 (D): N 129.232 129.232 128.155 1.077 RESID 73 (D): HA 5.092 5.092 4.865 0.227 RESID 73 (D): CA 52.381 52.381 53.192 -0.811 RESID 73 (D): CB 42.040 42.040 42.794 -0.753 RESID 73 (D): H 8.828 8.828 8.222 0.606 RESID 74 (F): N 118.313 118.313 121.375 -3.062 RESID 74 (F): HA 3.281 3.281 4.046 -0.765 RESID 74 (F): CA 61.369 61.369 62.513 -1.144 RESID 74 (F): CB 38.590 38.590 39.349 -0.759 RESID 74 (F): H 8.496 8.496 8.622 -0.126 RESID 75 (D): N 117.592 117.592 118.623 -1.031 RESID 75 (D): HA 3.924 3.924 4.269 -0.345 RESID 75 (D): CA 57.857 57.857 57.863 -0.006 RESID 75 (D): CB 39.984 39.984 40.060 -0.076 RESID 75 (D): H 7.708 7.708 8.626 -0.918 RESID 76 (E): N 120.100 120.100 119.536 0.564 RESID 76 (E): HA 3.919 3.919 3.957 -0.038 RESID 76 (E): CA 58.410 58.410 59.191 -0.781 RESID 76 (E): CB 30.227 30.227 29.370 0.857 RESID 76 (E): H 8.267 8.267 8.459 -0.192 RESID 77 (F): N 122.101 122.101 121.158 0.943 RESID 77 (F): HA 3.691 3.691 4.034 -0.343 RESID 77 (F): CA 60.916 60.916 61.509 -0.593 RESID 77 (F): CB 40.070 40.070 38.998 1.072 RESID 77 (F): H 8.760 8.760 8.405 0.355 RESID 78 (L): N 120.110 120.110 118.736 1.374 RESID 78 (L): HA 3.227 3.227 3.600 -0.373 RESID 78 (L): CA 58.115 58.115 57.863 0.252 RESID 78 (L): CB 41.610 41.610 41.441 0.169 RESID 78 (L): H 8.404 8.404 7.513 0.891 RESID 79 (V): N 116.259 116.259 118.758 -2.499 RESID 79 (V): HA 3.207 3.207 3.484 -0.277 RESID 79 (V): CA 66.629 66.629 66.494 0.135 RESID 79 (V): CB 31.437 31.437 31.226 0.211 RESID 79 (V): H 7.132 7.132 7.529 -0.397 RESID 80 (M): N 118.429 118.429 119.655 -1.226 RESID 80 (M): HA 3.810 3.810 3.958 -0.148 RESID 80 (M): CA 57.828 57.828 58.141 -0.313 RESID 80 (M): CB 31.114 31.114 32.210 -1.096 RESID 80 (M): H 7.191 7.191 7.784 -0.593 RESID 81 (M): H 8.104 8.104 7.241 0.863 RESID 86 (K): N 118.058 118.058 120.488 -2.430 RESID 86 (K): HA 4.300 4.300 4.021 0.279 RESID 86 (K): CA 57.398 57.398 58.962 -1.565 RESID 86 (K): CB 32.846 32.846 33.312 -0.466 RESID 86 (K): H 7.750 7.750 8.063 -0.313 RESID 87 (D): N 120.199 120.199 117.454 2.745 RESID 87 (D): HA 4.658 4.658 4.380 0.278 RESID 87 (D): CA 55.117 55.117 57.097 -1.980 RESID 87 (D): CB 41.376 41.376 40.489 0.887 RESID 87 (D): H 8.102 8.102 8.480 -0.378 RESID 88 (D): N 121.497 121.497 117.614 3.883 RESID 88 (D): HA 4.690 4.690 4.481 0.209 RESID 88 (D): CA 54.666 54.666 55.616 -0.950 RESID 88 (D): CB 41.157 41.157 39.798 1.359 RESID 88 (D): H 8.363 8.363 8.443 -0.080 RESID 89 (S): N 115.602 115.602 114.329 1.273 RESID 89 (S): HA 4.347 4.347 4.243 0.104 RESID 89 (S): CA 59.571 59.571 60.477 -0.906 RESID 89 (S): CB 63.999 63.999 63.336 0.663 RESID 89 (S): H 8.251 8.251 7.558 0.693 RESID 90 (E): N 121.265 121.265 120.738 0.527 RESID 90 (E): HA 4.230 4.230 4.355 -0.125 RESID 90 (E): CA 57.052 57.052 56.323 0.729 RESID 90 (E): CB 29.810 29.810 30.320 -0.510 RESID 90 (E): H 8.331 8.331 7.585 0.746 RESID 91 (N): N 118.544 118.544 118.660 -0.116 RESID 91 (N): HA 4.655 4.655 4.279 0.376 RESID 91 (N): CA 53.461 53.461 53.578 -0.117 RESID 91 (N): CB 39.208 39.208 38.261 0.946 RESID 91 (N): H 8.131 8.131 7.972 0.159 RESID 95 (Q): HA 3.993 3.993 4.315 -0.322 RESID 95 (Q): CA 56.411 56.411 54.922 1.489 RESID 95 (Q): CB 29.282 29.282 30.695 -1.413 RESID 96 (G): N 109.372 109.372 108.870 0.502 RESID 96 (G): CA 45.688 45.688 45.090 0.598 RESID 96 (G): H 8.110 8.110 8.027 0.083 RESID 97 (R): N 120.154 120.154 121.137 -0.983 RESID 97 (R): HA 4.467 4.467 4.442 0.025 RESID 97 (R): CA 55.566 55.566 55.911 -0.345 RESID 97 (R): CB 31.505 31.505 29.499 2.006 RESID 97 (R): H 7.966 7.966 8.468 -0.502 RESID 99 (V): HA 4.142 4.142 4.459 -0.317 RESID 99 (V): CA 62.039 62.039 61.967 0.073 RESID 99 (V): CB 30.875 30.875 32.783 -1.909 RESID 100 (R): N 125.661 125.661 118.770 6.891 RESID 100 (R): HA 4.501 4.501 4.009 0.492 RESID 100 (R): CA 55.557 55.557 57.663 -2.106 RESID 100 (R): H 8.379 8.379 8.453 -0.074 RESID 102 (S): HA 4.356 4.356 4.679 -0.323 RESID 102 (S): CA 57.361 57.361 57.256 0.105 RESID 102 (S): CB 65.237 65.237 64.738 0.499 RESID 103 (A): N 125.468 125.468 126.961 -1.493 RESID 103 (A): HA 4.011 4.011 4.097 -0.086 RESID 103 (A): CA 55.985 55.985 55.141 0.844 RESID 103 (A): CB 18.593 18.593 18.471 0.122 RESID 103 (A): H 9.148 9.148 8.854 0.294 RESID 104 (D): N 115.217 115.217 118.881 -3.664 RESID 104 (D): HA 4.308 4.308 4.396 -0.088 RESID 104 (D): CA 57.307 57.307 57.172 0.135 RESID 104 (D): CB 40.978 40.978 40.075 0.903 RESID 104 (D): H 8.517 8.517 8.702 -0.185 RESID 105 (A): N 122.884 122.884 122.330 0.554 RESID 105 (A): HA 4.080 4.080 4.164 -0.084 RESID 105 (A): CA 55.104 55.104 54.921 0.183 RESID 105 (A): CB 18.337 18.337 18.392 -0.055 RESID 105 (A): H 7.953 7.953 8.046 -0.093 RESID 106 (M): N 118.710 118.710 119.609 -0.899 RESID 106 (M): HA 3.987 3.987 4.066 -0.079 RESID 106 (M): CA 59.704 59.704 58.322 1.382 RESID 106 (M): CB 33.450 33.450 32.370 1.080 RESID 106 (M): H 8.186 8.186 7.981 0.205 RESID 107 (M): N 116.864 116.864 119.556 -2.692 RESID 107 (M): HA 4.446 4.446 3.887 0.559 RESID 107 (M): CA 57.649 57.649 59.740 -2.091 RESID 107 (M): CB 31.359 31.359 32.385 -1.026 RESID 107 (M): H 8.483 8.483 7.781 0.702 RESID 108 (Q): N 117.959 117.959 118.400 -0.441 RESID 108 (Q): HA 4.009 4.009 3.962 0.047 RESID 108 (Q): CA 58.986 58.986 58.567 0.419 RESID 108 (Q): CB 28.520 28.520 28.631 -0.111 RESID 108 (Q): H 8.359 8.359 7.896 0.463 RESID 109 (A): N 121.657 121.657 121.512 0.145 RESID 109 (A): HA 4.139 4.139 4.114 0.025 RESID 109 (A): CA 54.765 54.765 54.550 0.215 RESID 109 (A): CB 18.439 18.439 18.392 0.047 RESID 109 (A): H 7.855 7.855 7.932 -0.077 RESID 110 (L): N 116.183 116.183 117.936 -1.753 RESID 110 (L): HA 4.125 4.125 4.038 0.087 RESID 110 (L): CA 57.432 57.432 57.400 0.032 RESID 110 (L): CB 42.632 42.632 42.572 0.060 RESID 110 (L): H 7.933 7.933 7.857 0.076 RESID 111 (L): CA 55.610 55.610 55.069 0.541 RESID 111 (L): CB 42.892 42.892 43.687 -0.795 RESID 112 (G): N 109.198 109.198 107.446 1.752 RESID 112 (G): CA 46.067 46.067 45.743 0.324 RESID 112 (G): H 7.928 7.928 7.595 0.333 RESID 113 (A): N 124.374 124.374 122.163 2.211 RESID 113 (A): HA 4.263 4.263 4.390 -0.127 RESID 113 (A): CA 53.404 53.404 51.642 1.762 RESID 113 (A): CB 18.713 18.713 19.954 -1.241 RESID 113 (A): H 8.211 8.211 7.881 0.330 RESID 114 (R): N 117.947 117.947 120.488 -2.541 RESID 114 (R): HA 4.247 4.247 4.164 0.083 RESID 114 (R): CA 56.568 56.568 56.599 -0.031 RESID 114 (R): CB 30.389 30.389 30.673 -0.284 RESID 114 (R): H 7.974 7.974 8.480 -0.506 RESID 115 (A): N 123.079 123.079 126.265 -3.186 RESID 115 (A): HA 4.216 4.216 4.501 -0.285 RESID 115 (A): CA 52.783 52.783 51.801 0.982 RESID 115 (A): CB 18.915 18.915 19.745 -0.830 RESID 115 (A): H 7.969 7.969 8.568 -0.599 RESID 116 (K): N 120.562 120.562 120.566 -0.004 RESID 116 (K): HA 4.239 4.239 4.470 -0.231 RESID 116 (K): CA 57.421 57.421 56.835 0.586 RESID 116 (K): CB 33.373 33.373 33.511 -0.138 RESID 116 (K): H 8.310 8.310 8.279 0.031 RESID 117 (E): N 121.115 121.115 122.126 -1.011 RESID 117 (E): HA 4.259 4.259 4.226 0.033 RESID 117 (E): CA 57.347 57.347 57.098 0.249 RESID 117 (E): CB 30.037 30.037 28.215 1.822 RESID 117 (E): H 8.646 8.646 8.667 -0.021 RESID 118 (S): N 115.616 115.616 116.768 -1.152 RESID 118 (S): HA 4.322 4.322 4.205 0.117 RESID 118 (S): CA 59.082 59.082 60.807 -1.725 RESID 118 (S): CB 63.624 63.624 63.402 0.222 RESID 118 (S): H 8.346 8.346 8.904 -0.558 RESID 119 (L): N 122.984 122.984 119.020 3.964 RESID 119 (L): HA 4.308 4.308 4.438 -0.130 RESID 119 (L): CA 55.503 55.503 55.346 0.157 RESID 119 (L): CB 42.261 42.261 41.914 0.347 RESID 119 (L): H 7.970 7.970 7.749 0.221 RESID 120 (D): N 120.516 120.516 119.265 1.251 RESID 120 (D): HA 4.610 4.610 4.407 0.203 RESID 120 (D): CA 54.452 54.452 54.595 -0.143 RESID 120 (D): CB 41.020 41.020 39.709 1.311 RESID 120 (D): H 8.149 8.149 8.068 0.081 RESID 121 (L): N 122.598 122.598 119.347 3.251 RESID 121 (L): HA 4.275 4.275 3.774 0.501 RESID 121 (L): CA 56.021 56.021 57.342 -1.321 RESID 121 (L): CB 42.054 42.054 41.283 0.770 RESID 121 (L): H 8.111 8.111 8.417 -0.306 RESID 122 (R): N 119.425 119.425 120.948 -1.523 RESID 122 (R): HA 4.247 4.247 4.101 0.146 RESID 122 (R): CA 56.615 56.615 57.665 -1.050 RESID 122 (R): CB 30.436 30.436 29.863 0.573 RESID 122 (R): H 8.131 8.131 8.397 -0.266 RESID 123 (A): CA 53.144 53.144 52.771 0.373 RESID 123 (A): CB 19.123 19.123 18.146 0.977 RESID 124 (H): N 117.075 117.075 118.343 -1.268 RESID 124 (H): CA 56.097 56.097 55.169 0.928 RESID 124 (H): CB 30.425 30.425 30.682 -0.257 RESID 124 (H): H 8.185 8.185 8.246 -0.061 RESID 125 (L): HA 4.354 4.354 4.028 0.326 RESID 125 (L): CA 55.257 55.257 54.949 0.308 RESID 125 (L): CB 42.301 42.301 41.293 1.008 N HA C CA CB H RESID -7 (G): 3.838 ----- ----- 0.566 ----- -0.149 RESID 0 (D): -0.107 -0.125 ----- -0.373 -0.437 -0.573 RESID 1 (M): 0.289 -0.451 ----- 1.668 -1.329 0.192 RESID 2 (D): -2.282 0.073 ----- -0.959 0.569 ----- RESID 3 (D): -0.729 0.014 ----- -1.143 0.569 -0.614 RESID 4 (I): 0.606 0.118 ----- -0.446 0.058 0.085 RESID 5 (Y): 0.089 0.392 ----- -1.795 -0.650 0.072 RESID 6 (K): 1.737 0.155 ----- 0.690 0.219 -0.109 RESID 7 (A): -0.796 0.089 ----- -0.411 -0.028 -0.230 RESID 8 (A): -1.222 0.198 ----- -0.331 0.432 -0.587 RESID 9 (V): -0.147 0.043 ----- -0.458 0.643 0.534 RESID 10 (E): -0.373 0.084 ----- -0.386 -0.162 0.132 RESID 11 (Q): -1.471 0.090 ----- -1.293 0.017 -0.221 RESID 12 (L): -1.013 0.290 ----- 0.277 0.796 -0.633 RESID 13 (T): -0.193 -0.261 ----- 1.046 -0.624 0.737 RESID 14 (E): 0.953 -0.031 ----- -0.201 -0.078 0.080 RESID 15 (E): -2.077 0.012 ----- 0.874 -0.017 0.174 RESID 16 (Q): -0.290 -0.207 ----- 0.138 0.995 0.226 RESID 17 (K): -0.273 -0.142 ----- 2.339 0.111 0.328 RESID 18 (N): -1.050 0.090 ----- -0.607 -0.750 0.169 RESID 19 (E): 2.956 0.214 ----- 0.350 0.035 0.371 RESID 20 (F): -1.330 0.503 ----- -0.669 -0.604 0.375 RESID 21 (K): 0.880 0.003 ----- -1.405 -0.765 0.217 RESID 22 (A): 0.775 0.030 ----- ----- -0.616 0.189 RESID 23 (A): -1.728 -0.032 ----- 0.420 0.545 0.415 RESID 24 (F): 1.912 -0.514 ----- 1.011 0.633 0.155 RESID 25 (D): -1.620 0.075 ----- -0.556 -0.594 0.646 RESID 26 (I): 0.534 0.109 ----- -0.901 -0.740 -0.182 RESID 27 (F): 2.859 ----- ----- -0.565 1.157 0.088 RESID 28 (V): -7.884 0.026 ----- 0.576 1.176 0.112 RESID 29 (L): 2.847 0.096 ----- 0.916 -0.192 -0.267 RESID 30 (G): 1.408 ----- ----- 0.653 ----- 0.199 RESID 31 (A): 0.348 -0.106 ----- 1.537 0.440 0.053 RESID 32 (E): 1.189 0.076 ----- 0.164 0.259 0.385 RESID 33 (D): -1.812 0.294 ----- -1.366 0.300 0.069 RESID 34 (G): -1.242 ----- ----- 1.659 ----- -0.062 RESID 35 (S): -2.304 0.397 ----- -0.603 1.355 -0.252 RESID 36 (I): 4.118 -0.895 ----- 2.700 -1.682 0.783 RESID 37 (S): 9.363 0.214 ----- 0.863 2.204 1.083 RESID 38 (T): -3.184 0.344 ----- 0.728 -0.500 0.556 RESID 39 (K): 1.979 -0.041 ----- 0.329 0.082 -0.273 RESID 40 (E): 0.898 0.068 ----- 2.138 0.879 -0.623 RESID 41 (L): -0.719 0.100 ----- 0.330 0.489 -0.154 RESID 42 (G): -0.695 ----- ----- 1.176 ----- 0.039 RESID 43 (K): -2.282 -0.129 ----- 1.408 0.104 -0.264 RESID 44 (V): -0.926 0.074 ----- 0.754 0.439 -0.334 RESID 45 (M): -1.479 0.142 ----- -0.717 -0.151 0.098 RESID 46 (R): 0.537 0.509 ----- 0.205 -0.206 0.311 RESID 47 (M): 3.384 -0.006 ----- 1.384 0.283 0.369 RESID 48 (L): 3.082 0.173 ----- -1.347 -0.543 -0.539 RESID 49 (G): 3.853 ----- ----- 1.293 ----- 0.261 RESID 50 (Q): -1.522 -0.083 ----- -0.510 -0.353 0.093 RESID 51 (N): -4.508 0.035 ----- 1.011 -0.364 0.109 RESID 52 (P): ----- 0.075 ----- ----- ----- ----- RESID 53 (T): 1.604 ----- ----- ----- ----- 0.893 RESID 54 (P): ----- 0.069 ----- 0.493 0.139 ----- RESID 55 (E): 1.018 0.023 ----- 0.859 -0.397 -0.115 RESID 56 (E): 1.993 -0.083 ----- 0.374 0.740 0.215 RESID 57 (L): -1.855 0.022 ----- -1.687 1.102 0.304 RESID 58 (Q): -0.579 -0.183 ----- -1.074 -0.051 -0.186 RESID 59 (E): -1.499 0.058 ----- 0.604 0.388 0.133 RESID 60 (M): -2.896 -0.065 ----- 0.272 1.792 -0.370 RESID 61 (I): 0.026 0.052 ----- -1.760 -1.477 -0.421 RESID 62 (D): 0.788 -0.079 ----- 1.263 -0.877 0.885 RESID 63 (E): -4.152 -0.025 ----- -0.165 0.088 -0.542 RESID 64 (V): 1.192 0.005 ----- -0.161 0.959 -0.547 RESID 65 (D): 0.762 -0.075 ----- -1.239 -0.687 0.412 RESID 66 (E): 2.332 0.001 ----- 0.633 0.679 -0.290 RESID 67 (D): -0.834 0.070 ----- -0.486 0.118 0.135 RESID 68 (G): 0.752 ----- ----- 1.087 ----- -0.233 RESID 69 (S): 0.699 0.008 ----- 0.725 0.284 -0.112 RESID 70 (G): 4.896 ----- ----- 0.097 ----- 1.450 RESID 71 (T): -8.563 0.279 ----- -3.041 1.676 -0.062 RESID 72 (V): 0.206 0.682 ----- -0.978 2.277 1.000 RESID 73 (D): 1.077 0.227 ----- -0.811 -0.753 0.606 RESID 74 (F): -3.062 -0.765 ----- -1.144 -0.759 -0.126 RESID 75 (D): -1.031 -0.345 ----- -0.006 -0.076 -0.918 RESID 76 (E): 0.564 -0.038 ----- -0.781 0.857 -0.192 RESID 77 (F): 0.943 -0.343 ----- -0.593 1.072 0.355 RESID 78 (L): 1.374 -0.373 ----- 0.252 0.169 0.891 RESID 79 (V): -2.499 -0.277 ----- 0.135 0.211 -0.397 RESID 80 (M): -1.226 -0.148 ----- -0.313 -1.096 -0.593 RESID 81 (M): ----- ----- ----- ----- ----- 0.863 RESID 86 (K): -2.430 0.279 ----- -1.565 -0.466 -0.313 RESID 87 (D): 2.745 0.278 ----- -1.980 0.887 -0.378 RESID 88 (D): 3.883 0.209 ----- -0.950 1.359 -0.080 RESID 89 (S): 1.273 0.104 ----- -0.906 0.663 0.693 RESID 90 (E): 0.527 -0.125 ----- 0.729 -0.510 0.746 RESID 91 (N): -0.116 0.376 ----- -0.117 0.946 0.159 RESID 95 (Q): ----- -0.322 ----- 1.489 -1.413 ----- RESID 96 (G): 0.502 ----- ----- 0.598 ----- 0.083 RESID 97 (R): -0.983 0.025 ----- -0.345 2.006 -0.502 RESID 99 (V): ----- -0.317 ----- 0.073 -1.909 ----- RESID 100 (R): 6.891 0.492 ----- -2.106 ----- -0.074 RESID 102 (S): ----- -0.323 ----- 0.105 0.499 ----- RESID 103 (A): -1.493 -0.086 ----- 0.844 0.122 0.294 RESID 104 (D): -3.664 -0.088 ----- 0.135 0.903 -0.185 RESID 105 (A): 0.554 -0.084 ----- 0.183 -0.055 -0.093 RESID 106 (M): -0.899 -0.079 ----- 1.382 1.080 0.205 RESID 107 (M): -2.692 0.559 ----- -2.091 -1.026 0.702 RESID 108 (Q): -0.441 0.047 ----- 0.419 -0.111 0.463 RESID 109 (A): 0.145 0.025 ----- 0.215 0.047 -0.077 RESID 110 (L): -1.753 0.087 ----- 0.032 0.060 0.076 RESID 111 (L): ----- ----- ----- 0.541 -0.795 ----- RESID 112 (G): 1.752 ----- ----- 0.324 ----- 0.333 RESID 113 (A): 2.211 -0.127 ----- 1.762 -1.241 0.330 RESID 114 (R): -2.541 0.083 ----- -0.031 -0.284 -0.506 RESID 115 (A): -3.186 -0.285 ----- 0.982 -0.830 -0.599 RESID 116 (K): -0.004 -0.231 ----- 0.586 -0.138 0.031 RESID 117 (E): -1.011 0.033 ----- 0.249 1.822 -0.021 RESID 118 (S): -1.152 0.117 ----- -1.725 0.222 -0.558 RESID 119 (L): 3.964 -0.130 ----- 0.157 0.347 0.221 RESID 120 (D): 1.251 0.203 ----- -0.143 1.311 0.081 RESID 121 (L): 3.251 0.501 ----- -1.321 0.770 -0.306 RESID 122 (R): -1.523 0.146 ----- -1.050 0.573 -0.266 RESID 123 (A): ----- ----- ----- 0.373 0.977 ----- RESID 124 (H): -1.268 ----- ----- 0.928 -0.257 -0.061 RESID 125 (L): ----- 0.326 ----- 0.308 1.008 ----- DATA CS_STAT_INFO N RMS: 2.439 ppm Count: 114 Average Difference: -0.057 +/- 2.449 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 126 Average Difference: -0.038 +/- 0.253 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: 1.056 ppm Count: 120 Average Difference: 0.026 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 0.844 ppm Count: 110 Average Difference: -0.114 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 115 Average Difference: -0.046 +/- 0.432 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID -9 (H): CB 30.577 30.577 30.294 0.283 RESID -7 (G): N 108.818 108.818 104.538 4.280 RESID -7 (G): CA 45.184 45.184 44.381 0.803 RESID -7 (G): H 8.330 8.330 7.680 0.650 RESID 0 (D): N 115.716 115.716 117.250 -1.534 RESID 0 (D): HA 4.488 4.488 4.559 -0.071 RESID 0 (D): CA 58.683 58.683 57.694 0.989 RESID 0 (D): CB 63.996 63.996 62.654 1.343 RESID 0 (D): H 8.155 8.155 7.970 0.185 RESID 1 (M): N 121.815 121.815 120.356 1.459 RESID 1 (M): HA 4.450 4.450 4.286 0.164 RESID 1 (M): CA 55.996 55.996 56.861 -0.865 RESID 1 (M): CB 32.334 32.334 31.754 0.580 RESID 1 (M): H 8.553 8.553 7.502 1.051 RESID 2 (D): N 119.828 119.828 119.248 0.580 RESID 2 (D): HA 4.481 4.481 4.242 0.239 RESID 2 (D): CA 56.123 56.123 57.022 -0.899 RESID 2 (D): CB 41.111 41.111 39.553 1.558 RESID 3 (D): N 119.912 119.912 119.816 0.096 RESID 3 (D): HA 4.476 4.476 4.454 0.022 RESID 3 (D): CA 56.220 56.220 56.828 -0.608 RESID 3 (D): CB 40.942 40.942 41.063 -0.121 RESID 3 (D): H 8.098 8.098 7.776 0.322 RESID 4 (I): N 120.617 120.617 120.616 0.001 RESID 4 (I): HA 3.847 3.847 3.596 0.251 RESID 4 (I): CA 63.837 63.837 64.740 -0.902 RESID 4 (I): CB 37.788 37.788 37.944 -0.156 RESID 4 (I): H 7.897 7.897 7.493 0.404 RESID 5 (Y): N 121.116 121.116 119.314 1.802 RESID 5 (Y): HA 4.308 4.308 3.890 0.418 RESID 5 (Y): CA 60.251 60.251 62.620 -2.369 RESID 5 (Y): CB 37.589 37.589 37.812 -0.223 RESID 5 (Y): H 7.961 7.961 8.085 -0.124 RESID 6 (K): N 120.005 120.005 118.752 1.253 RESID 6 (K): HA 3.923 3.923 3.922 0.001 RESID 6 (K): CA 59.544 59.544 59.484 0.060 RESID 6 (K): CB 32.355 32.355 32.322 0.033 RESID 6 (K): H 8.008 8.008 7.817 0.191 RESID 7 (A): N 120.589 120.589 121.773 -1.184 RESID 7 (A): HA 4.154 4.154 4.345 -0.191 RESID 7 (A): CA 54.517 54.517 54.713 -0.196 RESID 7 (A): CB 18.086 18.086 18.329 -0.243 RESID 7 (A): H 7.816 7.816 7.859 -0.043 RESID 8 (A): N 120.065 120.065 121.203 -1.138 RESID 8 (A): HA 4.154 4.154 3.923 0.231 RESID 8 (A): CA 54.698 54.698 54.972 -0.274 RESID 8 (A): CB 18.483 18.483 18.014 0.469 RESID 8 (A): H 7.622 7.622 8.297 -0.675 RESID 9 (V): N 118.101 118.101 118.425 -0.324 RESID 9 (V): HA 3.559 3.559 3.703 -0.144 RESID 9 (V): CA 66.034 66.034 66.528 -0.495 RESID 9 (V): CB 31.682 31.682 31.756 -0.074 RESID 9 (V): H 7.974 7.974 7.553 0.421 RESID 10 (E): N 118.217 118.217 118.409 -0.192 RESID 10 (E): HA 4.127 4.127 4.012 0.115 RESID 10 (E): CA 58.269 58.269 59.017 -0.749 RESID 10 (E): CB 29.564 29.564 29.623 -0.059 RESID 10 (E): H 7.682 7.682 7.620 0.062 RESID 11 (Q): N 114.903 114.903 116.437 -1.534 RESID 11 (Q): HA 4.323 4.323 4.283 0.040 RESID 11 (Q): CA 55.652 55.652 56.901 -1.248 RESID 11 (Q): CB 29.447 29.447 29.904 -0.457 RESID 11 (Q): H 7.404 7.404 7.613 -0.209 RESID 12 (L): N 120.467 120.467 122.784 -2.317 RESID 12 (L): HA 4.582 4.582 4.536 0.046 RESID 12 (L): CA 54.997 54.997 54.083 0.914 RESID 12 (L): CB 43.566 43.566 42.673 0.893 RESID 12 (L): H 7.354 7.354 8.400 -1.046 RESID 13 (T): N 113.431 113.431 114.343 -0.912 RESID 13 (T): HA 4.462 4.462 4.486 -0.024 RESID 13 (T): CA 60.759 60.759 60.277 0.482 RESID 13 (T): CB 71.101 71.101 70.211 0.890 RESID 13 (T): H 8.844 8.844 8.285 0.559 RESID 14 (E): N 121.790 121.790 119.984 1.806 RESID 14 (E): HA 3.963 3.963 4.005 -0.042 RESID 14 (E): CA 59.874 59.874 60.384 -0.510 RESID 14 (E): CB 29.318 29.318 29.434 -0.116 RESID 14 (E): H 9.013 9.013 8.856 0.157 RESID 15 (E): N 117.495 117.495 118.622 -1.127 RESID 15 (E): HA 4.060 4.060 4.069 -0.009 RESID 15 (E): CA 60.332 60.332 59.466 0.866 RESID 15 (E): CB 29.176 29.176 28.943 0.233 RESID 15 (E): H 8.653 8.653 8.206 0.447 RESID 16 (Q): N 119.205 119.205 118.211 0.994 RESID 16 (Q): HA 3.857 3.857 4.090 -0.233 RESID 16 (Q): CA 58.948 58.948 58.536 0.412 RESID 16 (Q): CB 29.731 29.731 28.306 1.425 RESID 16 (Q): H 7.839 7.839 7.700 0.139 RESID 17 (K): N 119.027 119.027 120.801 -1.774 RESID 17 (K): HA 4.024 4.024 4.136 -0.112 RESID 17 (K): CA 61.688 61.688 59.900 1.788 RESID 17 (K): CB 32.056 32.056 32.400 -0.344 RESID 17 (K): H 8.539 8.539 7.809 0.730 RESID 18 (N): N 117.428 117.428 117.809 -0.381 RESID 18 (N): HA 4.562 4.562 4.470 0.092 RESID 18 (N): CA 56.173 56.173 56.341 -0.168 RESID 18 (N): CB 37.804 37.804 38.321 -0.517 RESID 18 (N): H 8.552 8.552 8.231 0.321 RESID 19 (E): N 123.611 123.611 120.952 2.659 RESID 19 (E): HA 4.205 4.205 4.097 0.108 RESID 19 (E): CA 59.798 59.798 59.125 0.673 RESID 19 (E): CB 29.406 29.406 29.256 0.150 RESID 19 (E): H 8.012 8.012 8.105 -0.093 RESID 20 (F): N 117.357 117.357 120.729 -3.372 RESID 20 (F): HA 4.854 4.854 4.288 0.566 RESID 20 (F): CA 60.733 60.733 60.855 -0.122 RESID 20 (F): CB 38.322 38.322 38.701 -0.379 RESID 20 (F): H 8.320 8.320 8.601 -0.281 RESID 21 (K): N 122.064 122.064 119.447 2.617 RESID 21 (K): HA 4.025 4.025 2.983 1.042 RESID 21 (K): CA 58.674 58.674 59.064 -0.390 RESID 21 (K): CB 31.684 31.684 32.147 -0.463 RESID 21 (K): H 8.864 8.864 7.695 1.169 RESID 22 (A): N 121.827 121.827 121.147 0.680 RESID 22 (A): HA 4.213 4.213 4.102 0.111 RESID 22 (A): CB 17.731 17.731 18.182 -0.451 RESID 22 (A): H 8.009 8.009 8.091 -0.082 RESID 23 (A): N 119.945 119.945 121.839 -1.894 RESID 23 (A): HA 4.129 4.129 4.135 -0.006 RESID 23 (A): CA 55.339 55.339 55.214 0.125 RESID 23 (A): CB 18.986 18.986 18.639 0.347 RESID 23 (A): H 8.178 8.178 8.702 -0.524 RESID 24 (F): N 121.275 121.275 119.474 1.801 RESID 24 (F): HA 3.538 3.538 4.069 -0.531 RESID 24 (F): CA 62.413 62.413 61.656 0.757 RESID 24 (F): CB 39.741 39.741 39.290 0.451 RESID 24 (F): H 8.925 8.925 8.530 0.395 RESID 25 (D): N 117.407 117.407 119.406 -1.999 RESID 25 (D): HA 4.264 4.264 4.288 -0.024 RESID 25 (D): CA 57.014 57.014 57.401 -0.387 RESID 25 (D): CB 39.897 39.897 40.773 -0.876 RESID 25 (D): H 8.714 8.714 8.022 0.692 RESID 26 (I): N 119.320 119.320 119.373 -0.053 RESID 26 (I): HA 3.817 3.817 3.754 0.063 RESID 26 (I): CA 63.414 63.414 63.801 -0.387 RESID 26 (I): CB 37.442 37.442 38.044 -0.601 RESID 26 (I): H 7.337 7.337 7.477 -0.140 RESID 27 (F): N 123.734 123.734 119.596 4.138 RESID 27 (F): CA 60.576 60.576 61.623 -1.047 RESID 27 (F): CB 40.618 40.618 38.621 1.997 RESID 27 (F): H 8.139 8.139 8.330 -0.191 RESID 28 (V): N 105.007 105.007 117.806 -12.799 RESID 28 (V): HA 4.083 4.083 3.554 0.529 RESID 28 (V): CA 61.156 61.156 64.173 -3.017 RESID 28 (V): CB 31.392 31.392 31.882 -0.490 RESID 28 (V): H 7.505 7.505 7.503 0.002 RESID 29 (L): N 126.175 126.175 120.629 5.546 RESID 29 (L): HA 4.095 4.095 4.019 0.076 RESID 29 (L): CA 57.496 57.496 56.499 0.997 RESID 29 (L): CB 41.575 41.575 41.009 0.566 RESID 29 (L): H 7.274 7.274 7.196 0.078 RESID 30 (G): N 113.173 113.173 109.835 3.338 RESID 30 (G): CA 45.540 45.540 45.548 -0.008 RESID 30 (G): H 8.950 8.950 8.663 0.287 RESID 31 (A): N 124.109 124.109 123.585 0.524 RESID 31 (A): HA 4.457 4.457 4.561 -0.104 RESID 31 (A): CA 52.228 52.228 50.652 1.576 RESID 31 (A): CB 19.922 19.922 19.443 0.479 RESID 31 (A): H 8.131 8.131 7.646 0.485 RESID 32 (E): N 124.956 124.956 123.010 1.946 RESID 32 (E): HA 4.100 4.100 4.007 0.093 RESID 32 (E): CA 59.093 59.093 58.945 0.148 RESID 32 (E): CB 29.886 29.886 29.635 0.251 RESID 32 (E): H 9.204 9.204 8.919 0.285 RESID 33 (D): N 115.544 115.544 117.745 -2.201 RESID 33 (D): HA 4.765 4.765 4.503 0.262 RESID 33 (D): CA 53.071 53.071 54.769 -1.698 RESID 33 (D): CB 41.383 41.383 40.582 0.801 RESID 33 (D): H 8.156 8.156 8.181 -0.025 RESID 34 (G): N 105.580 105.580 106.791 -1.211 RESID 34 (G): CA 46.739 46.739 45.722 1.017 RESID 34 (G): H 7.582 7.582 7.722 -0.140 RESID 35 (S): N 113.292 113.292 113.923 -0.631 RESID 35 (S): HA 4.960 4.960 4.617 0.343 RESID 35 (S): CA 57.390 57.390 56.283 1.107 RESID 35 (S): CB 66.240 66.240 65.748 0.492 RESID 35 (S): H 7.584 7.584 7.519 0.065 RESID 36 (I): N 119.513 119.513 122.871 -3.358 RESID 36 (I): HA 3.763 3.763 4.237 -0.474 RESID 36 (I): CA 63.288 63.288 61.565 1.723 RESID 36 (I): CB 39.605 39.605 37.651 1.954 RESID 36 (I): H 9.028 9.028 8.398 0.630 RESID 37 (S): N 126.146 126.146 121.555 4.591 RESID 37 (S): HA 5.198 5.198 4.988 0.210 RESID 37 (S): CA 57.010 57.010 56.476 0.534 RESID 37 (S): CB 67.563 67.563 65.176 2.387 RESID 37 (S): H 9.571 9.571 8.443 1.128 RESID 38 (T): N 111.059 111.059 113.779 -2.720 RESID 38 (T): HA 4.514 4.514 4.067 0.447 RESID 38 (T): CA 66.653 66.653 65.584 1.069 RESID 38 (T): CB 68.362 68.362 68.640 -0.278 RESID 38 (T): H 8.794 8.794 8.499 0.295 RESID 39 (K): N 123.369 123.369 121.015 2.354 RESID 39 (K): HA 4.056 4.056 4.130 -0.074 RESID 39 (K): CA 59.766 59.766 59.278 0.488 RESID 39 (K): CB 32.203 32.203 32.148 0.055 RESID 39 (K): H 8.044 8.044 8.346 -0.302 RESID 40 (E): N 119.970 119.970 118.512 1.458 RESID 40 (E): HA 4.174 4.174 4.102 0.072 RESID 40 (E): CA 61.272 61.272 59.393 1.879 RESID 40 (E): CB 30.192 30.192 29.210 0.982 RESID 40 (E): H 7.714 7.714 8.299 -0.585 RESID 41 (L): N 119.088 119.088 120.110 -1.022 RESID 41 (L): HA 4.249 4.249 4.196 0.053 RESID 41 (L): CA 57.871 57.871 57.184 0.687 RESID 41 (L): CB 42.236 42.236 41.909 0.327 RESID 41 (L): H 8.375 8.375 7.960 0.415 RESID 42 (G): N 106.311 106.311 105.828 0.483 RESID 42 (G): CA 48.231 48.231 47.022 1.209 RESID 42 (G): H 8.581 8.581 8.062 0.519 RESID 43 (K): N 120.717 120.717 121.855 -1.138 RESID 43 (K): HA 3.971 3.971 4.028 -0.057 RESID 43 (K): CA 60.040 60.040 59.429 0.611 RESID 43 (K): CB 32.393 32.393 32.399 -0.006 RESID 43 (K): H 7.293 7.293 7.557 -0.264 RESID 44 (V): N 119.884 119.884 119.494 0.390 RESID 44 (V): HA 3.641 3.641 3.747 -0.106 RESID 44 (V): CA 66.444 66.444 66.665 -0.221 RESID 44 (V): CB 32.056 32.056 31.737 0.319 RESID 44 (V): H 7.560 7.560 7.602 -0.042 RESID 45 (M): N 117.256 117.256 118.788 -1.532 RESID 45 (M): HA 4.179 4.179 4.058 0.121 RESID 45 (M): CA 57.934 57.934 59.746 -1.812 RESID 45 (M): CB 31.407 31.407 32.459 -1.052 RESID 45 (M): H 8.575 8.575 7.666 0.909 RESID 46 (R): N 118.652 118.652 119.753 -1.101 RESID 46 (R): HA 4.594 4.594 4.024 0.570 RESID 46 (R): CA 59.423 59.423 59.396 0.027 RESID 46 (R): CB 29.860 29.860 30.244 -0.384 RESID 46 (R): H 8.080 8.080 8.589 -0.509 RESID 47 (M): N 122.632 122.632 118.541 4.091 RESID 47 (M): HA 4.179 4.179 4.153 0.026 RESID 47 (M): CA 59.178 59.178 58.405 0.773 RESID 47 (M): CB 32.669 32.669 32.674 -0.005 RESID 47 (M): H 7.864 7.864 8.042 -0.178 RESID 48 (L): N 117.884 117.884 117.624 0.260 RESID 48 (L): HA 4.362 4.362 4.146 0.216 RESID 48 (L): CA 54.538 54.538 56.346 -1.808 RESID 48 (L): CB 41.818 41.818 42.654 -0.835 RESID 48 (L): H 7.485 7.485 7.667 -0.182 RESID 49 (G): N 107.912 107.912 105.249 2.663 RESID 49 (G): CA 45.963 45.963 44.450 1.513 RESID 49 (G): H 7.884 7.884 7.479 0.405 RESID 50 (Q): N 117.606 117.606 118.930 -1.324 RESID 50 (Q): HA 4.501 4.501 4.579 -0.078 RESID 50 (Q): CA 53.392 53.392 54.020 -0.629 RESID 50 (Q): CB 30.773 30.773 32.123 -1.350 RESID 50 (Q): H 8.096 8.096 7.970 0.126 RESID 51 (N): N 116.663 116.663 118.468 -1.805 RESID 51 (N): HA 5.122 5.122 5.098 0.024 RESID 51 (N): CA 51.230 51.230 50.073 1.157 RESID 51 (N): CB 39.146 39.146 38.910 0.236 RESID 51 (N): H 8.693 8.693 8.582 0.111 RESID 52 (P): HA 4.689 4.689 4.615 0.074 RESID 53 (T): N 113.865 113.865 110.147 3.718 RESID 53 (T): H 8.985 8.985 7.923 1.062 RESID 54 (P): HA 4.186 4.186 4.160 0.026 RESID 54 (P): CA 66.262 66.262 65.921 0.341 RESID 54 (P): CB 31.890 31.890 31.729 0.161 RESID 55 (E): N 117.475 117.475 115.770 1.705 RESID 55 (E): HA 4.044 4.044 4.057 -0.013 RESID 55 (E): CA 60.615 60.615 59.712 0.903 RESID 55 (E): CB 28.735 28.735 28.866 -0.131 RESID 55 (E): H 8.785 8.785 8.871 -0.086 RESID 56 (E): N 121.699 121.699 119.908 1.791 RESID 56 (E): HA 4.024 4.024 4.125 -0.101 RESID 56 (E): CA 59.255 59.255 58.827 0.428 RESID 56 (E): CB 30.096 30.096 29.479 0.617 RESID 56 (E): H 7.815 7.815 7.546 0.269 RESID 57 (L): N 118.421 118.421 120.495 -2.074 RESID 57 (L): HA 4.013 4.013 4.027 -0.014 RESID 57 (L): CA 56.562 56.562 58.001 -1.439 RESID 57 (L): CB 42.732 42.732 41.601 1.131 RESID 57 (L): H 8.246 8.246 8.724 -0.478 RESID 58 (Q): N 118.349 118.349 119.171 -0.822 RESID 58 (Q): HA 3.697 3.697 3.894 -0.197 RESID 58 (Q): CA 58.337 58.337 59.363 -1.026 RESID 58 (Q): CB 28.568 28.568 28.421 0.147 RESID 58 (Q): H 8.003 8.003 8.358 -0.355 RESID 59 (E): N 119.049 119.049 120.071 -1.022 RESID 59 (E): HA 4.097 4.097 4.120 -0.023 RESID 59 (E): CA 59.641 59.641 59.048 0.593 RESID 59 (E): CB 29.621 29.621 29.302 0.319 RESID 59 (E): H 7.979 7.979 7.774 0.205 RESID 60 (M): N 117.492 117.492 120.183 -2.691 RESID 60 (M): HA 4.083 4.083 4.139 -0.056 RESID 60 (M): CA 59.764 59.764 59.263 0.501 RESID 60 (M): CB 34.533 34.533 32.790 1.743 RESID 60 (M): H 7.776 7.776 7.821 -0.045 RESID 61 (I): N 118.035 118.035 120.049 -2.014 RESID 61 (I): HA 3.717 3.717 3.609 0.108 RESID 61 (I): CA 63.113 63.113 65.387 -2.274 RESID 61 (I): CB 36.290 36.290 36.843 -0.553 RESID 61 (I): H 7.564 7.564 8.555 -0.991 RESID 62 (D): N 119.355 119.355 119.414 -0.059 RESID 62 (D): HA 4.347 4.347 4.375 -0.028 RESID 62 (D): CA 57.676 57.676 57.343 0.333 RESID 62 (D): CB 40.352 40.352 40.034 0.318 RESID 62 (D): H 8.801 8.801 7.931 0.870 RESID 63 (E): N 116.439 116.439 119.330 -2.891 RESID 63 (E): HA 4.063 4.063 4.109 -0.046 RESID 63 (E): CA 58.821 58.821 58.587 0.234 RESID 63 (E): CB 30.124 30.124 30.057 0.067 RESID 63 (E): H 7.702 7.702 7.538 0.164 RESID 64 (V): N 112.796 112.796 118.146 -5.350 RESID 64 (V): HA 4.194 4.194 3.774 0.420 RESID 64 (V): CA 61.611 61.611 65.167 -3.556 RESID 64 (V): CB 32.664 32.664 32.178 0.486 RESID 64 (V): H 7.151 7.151 8.126 -0.975 RESID 65 (D): N 121.138 121.138 119.537 1.601 RESID 65 (D): HA 4.510 4.510 4.365 0.145 RESID 65 (D): CA 53.565 53.565 55.568 -2.003 RESID 65 (D): CB 41.017 41.017 41.852 -0.835 RESID 65 (D): H 7.866 7.866 8.028 -0.162 RESID 66 (E): N 128.324 128.324 122.971 5.353 RESID 66 (E): HA 4.194 4.194 4.269 -0.075 RESID 66 (E): CA 58.452 58.452 58.071 0.381 RESID 66 (E): CB 31.113 31.113 30.262 0.851 RESID 66 (E): H 8.187 8.187 8.567 -0.380 RESID 67 (D): N 114.662 114.662 116.103 -1.441 RESID 67 (D): HA 4.690 4.690 4.812 -0.122 RESID 67 (D): CA 52.760 52.760 54.145 -1.385 RESID 67 (D): CB 40.354 40.354 41.634 -1.280 RESID 67 (D): H 8.111 8.111 8.038 0.073 RESID 68 (G): N 109.084 109.084 108.906 0.178 RESID 68 (G): CA 47.136 47.136 46.258 0.879 RESID 68 (G): H 7.771 7.771 7.879 -0.108 RESID 69 (S): N 117.283 117.283 115.239 2.044 RESID 69 (S): HA 4.217 4.217 4.251 -0.034 RESID 69 (S): CA 60.270 60.270 59.211 1.059 RESID 69 (S): CB 64.648 64.648 63.444 1.204 RESID 69 (S): H 8.632 8.632 8.024 0.608 RESID 70 (G): N 116.242 116.242 111.264 4.978 RESID 70 (G): CA 45.488 45.488 45.461 0.027 RESID 70 (G): H 10.710 10.710 9.236 1.474 RESID 71 (T): N 106.843 106.843 111.669 -4.826 RESID 71 (T): HA 4.941 4.941 4.879 0.062 RESID 71 (T): CA 58.422 58.422 59.877 -1.455 RESID 71 (T): CB 73.822 73.822 72.806 1.016 RESID 71 (T): H 7.551 7.551 7.422 0.129 RESID 72 (V): N 127.231 127.231 118.717 8.514 RESID 72 (V): HA 5.074 5.074 4.930 0.144 RESID 72 (V): CA 61.797 61.797 60.040 1.757 RESID 72 (V): CB 33.925 33.925 33.228 0.697 RESID 72 (V): H 9.690 9.690 8.464 1.226 RESID 73 (D): N 129.232 129.232 127.963 1.269 RESID 73 (D): HA 5.092 5.092 4.786 0.306 RESID 73 (D): CA 52.381 52.381 53.953 -1.572 RESID 73 (D): CB 42.040 42.040 42.476 -0.436 RESID 73 (D): H 8.828 8.828 8.742 0.086 RESID 74 (F): N 118.313 118.313 121.134 -2.821 RESID 74 (F): HA 3.281 3.281 4.145 -0.864 RESID 74 (F): CA 61.369 61.369 62.484 -1.115 RESID 74 (F): CB 38.590 38.590 39.223 -0.633 RESID 74 (F): H 8.496 8.496 8.708 -0.212 RESID 75 (D): N 117.592 117.592 116.842 0.750 RESID 75 (D): HA 3.924 3.924 4.322 -0.398 RESID 75 (D): CA 57.857 57.857 57.283 0.574 RESID 75 (D): CB 39.984 39.984 39.252 0.732 RESID 75 (D): H 7.708 7.708 9.002 -1.294 RESID 76 (E): N 120.100 120.100 120.117 -0.017 RESID 76 (E): HA 3.919 3.919 4.042 -0.123 RESID 76 (E): CA 58.410 58.410 59.142 -0.732 RESID 76 (E): CB 30.227 30.227 29.309 0.918 RESID 76 (E): H 8.267 8.267 8.376 -0.109 RESID 77 (F): N 122.101 122.101 121.782 0.319 RESID 77 (F): HA 3.691 3.691 4.151 -0.460 RESID 77 (F): CA 60.916 60.916 61.490 -0.574 RESID 77 (F): CB 40.070 40.070 39.063 1.007 RESID 77 (F): H 8.760 8.760 8.826 -0.066 RESID 78 (L): N 120.110 120.110 119.157 0.953 RESID 78 (L): HA 3.227 3.227 3.250 -0.023 RESID 78 (L): CA 58.115 58.115 57.908 0.207 RESID 78 (L): CB 41.610 41.610 41.316 0.294 RESID 78 (L): H 8.404 8.404 7.552 0.852 RESID 79 (V): N 116.259 116.259 118.653 -2.394 RESID 79 (V): HA 3.207 3.207 3.269 -0.062 RESID 79 (V): CA 66.629 66.629 66.792 -0.163 RESID 79 (V): CB 31.437 31.437 31.633 -0.196 RESID 79 (V): H 7.132 7.132 7.558 -0.426 RESID 80 (M): N 118.429 118.429 119.437 -1.008 RESID 80 (M): HA 3.810 3.810 3.912 -0.102 RESID 80 (M): CA 57.828 57.828 58.821 -0.993 RESID 80 (M): CB 31.114 31.114 32.588 -1.474 RESID 80 (M): H 7.191 7.191 8.021 -0.830 RESID 81 (M): H 8.104 8.104 7.519 0.585 RESID 86 (K): N 118.058 118.058 122.362 -4.304 RESID 86 (K): HA 4.300 4.300 3.895 0.405 RESID 86 (K): CA 57.398 57.398 59.899 -2.501 RESID 86 (K): CB 32.846 32.846 32.591 0.255 RESID 86 (K): H 7.750 7.750 8.107 -0.357 RESID 87 (D): N 120.199 120.199 118.973 1.226 RESID 87 (D): HA 4.658 4.658 4.327 0.331 RESID 87 (D): CA 55.117 55.117 57.479 -2.362 RESID 87 (D): CB 41.376 41.376 40.325 1.051 RESID 87 (D): H 8.102 8.102 7.995 0.107 RESID 88 (D): N 121.497 121.497 118.774 2.723 RESID 88 (D): HA 4.690 4.690 4.362 0.328 RESID 88 (D): CA 54.666 54.666 56.924 -2.258 RESID 88 (D): CB 41.157 41.157 40.595 0.562 RESID 88 (D): H 8.363 8.363 8.618 -0.255 RESID 89 (S): N 115.602 115.602 114.879 0.723 RESID 89 (S): HA 4.347 4.347 4.296 0.051 RESID 89 (S): CA 59.571 59.571 60.446 -0.875 RESID 89 (S): CB 63.999 63.999 63.402 0.597 RESID 89 (S): H 8.251 8.251 7.952 0.299 RESID 90 (E): N 121.265 121.265 121.064 0.201 RESID 90 (E): HA 4.230 4.230 4.106 0.124 RESID 90 (E): CA 57.052 57.052 57.154 -0.102 RESID 90 (E): CB 29.810 29.810 30.112 -0.302 RESID 90 (E): H 8.331 8.331 7.936 0.395 RESID 91 (N): N 118.544 118.544 117.066 1.478 RESID 91 (N): HA 4.655 4.655 4.264 0.391 RESID 91 (N): CA 53.461 53.461 53.599 -0.138 RESID 91 (N): CB 39.208 39.208 37.020 2.188 RESID 91 (N): H 8.131 8.131 8.280 -0.149 RESID 95 (Q): HA 3.993 3.993 4.461 -0.468 RESID 95 (Q): CA 56.411 56.411 56.362 0.049 RESID 95 (Q): CB 29.282 29.282 29.082 0.200 RESID 96 (G): N 109.372 109.372 115.958 -6.586 RESID 96 (G): CA 45.688 45.688 45.207 0.481 RESID 96 (G): H 8.110 8.110 8.601 -0.491 RESID 97 (R): N 120.154 120.154 118.415 1.739 RESID 97 (R): HA 4.467 4.467 3.931 0.536 RESID 97 (R): CA 55.566 55.566 58.621 -3.055 RESID 97 (R): CB 31.505 31.505 29.582 1.923 RESID 97 (R): H 7.966 7.966 8.182 -0.216 RESID 99 (V): HA 4.142 4.142 4.103 0.039 RESID 99 (V): CA 62.039 62.039 62.618 -0.579 RESID 99 (V): CB 30.875 30.875 33.079 -2.204 RESID 100 (R): N 125.661 125.661 126.761 -1.100 RESID 100 (R): HA 4.501 4.501 4.358 0.143 RESID 100 (R): CA 55.557 55.557 57.241 -1.684 RESID 100 (R): H 8.379 8.379 8.423 -0.044 RESID 102 (S): HA 4.356 4.356 4.724 -0.368 RESID 102 (S): CA 57.361 57.361 57.310 0.050 RESID 102 (S): CB 65.237 65.237 64.867 0.370 RESID 103 (A): N 125.468 125.468 127.775 -2.307 RESID 103 (A): HA 4.011 4.011 4.040 -0.029 RESID 103 (A): CA 55.985 55.985 54.741 1.244 RESID 103 (A): CB 18.593 18.593 18.237 0.356 RESID 103 (A): H 9.148 9.148 8.938 0.210 RESID 104 (D): N 115.217 115.217 118.444 -3.227 RESID 104 (D): HA 4.308 4.308 4.371 -0.063 RESID 104 (D): CA 57.307 57.307 57.155 0.152 RESID 104 (D): CB 40.978 40.978 39.988 0.990 RESID 104 (D): H 8.517 8.517 8.717 -0.200 RESID 105 (A): N 122.884 122.884 122.332 0.552 RESID 105 (A): HA 4.080 4.080 4.081 -0.001 RESID 105 (A): CA 55.104 55.104 55.283 -0.179 RESID 105 (A): CB 18.337 18.337 18.315 0.022 RESID 105 (A): H 7.953 7.953 7.614 0.339 RESID 106 (M): N 118.710 118.710 117.733 0.977 RESID 106 (M): HA 3.987 3.987 4.154 -0.167 RESID 106 (M): CA 59.704 59.704 58.881 0.823 RESID 106 (M): CB 33.450 33.450 32.222 1.228 RESID 106 (M): H 8.186 8.186 7.416 0.770 RESID 107 (M): N 116.864 116.864 120.681 -3.817 RESID 107 (M): HA 4.446 4.446 4.009 0.437 RESID 107 (M): CA 57.649 57.649 59.771 -2.122 RESID 107 (M): CB 31.359 31.359 32.455 -1.096 RESID 107 (M): H 8.483 8.483 7.864 0.619 RESID 108 (Q): N 117.959 117.959 118.325 -0.366 RESID 108 (Q): HA 4.009 4.009 3.949 0.060 RESID 108 (Q): CA 58.986 58.986 59.060 -0.074 RESID 108 (Q): CB 28.520 28.520 28.502 0.019 RESID 108 (Q): H 8.359 8.359 8.056 0.303 RESID 109 (A): N 121.657 121.657 122.854 -1.197 RESID 109 (A): HA 4.139 4.139 4.115 0.024 RESID 109 (A): CA 54.765 54.765 54.912 -0.147 RESID 109 (A): CB 18.439 18.439 18.416 0.023 RESID 109 (A): H 7.855 7.855 7.877 -0.022 RESID 110 (L): N 116.183 116.183 118.566 -2.383 RESID 110 (L): HA 4.125 4.125 4.024 0.101 RESID 110 (L): CA 57.432 57.432 57.180 0.252 RESID 110 (L): CB 42.632 42.632 42.097 0.534 RESID 110 (L): H 7.933 7.933 8.035 -0.102 RESID 111 (L): CA 55.610 55.610 56.278 -0.668 RESID 111 (L): CB 42.892 42.892 42.114 0.778 RESID 112 (G): N 109.198 109.198 108.366 0.832 RESID 112 (G): CA 46.067 46.067 45.431 0.636 RESID 112 (G): H 7.928 7.928 8.299 -0.371 RESID 113 (A): N 124.374 124.374 121.717 2.657 RESID 113 (A): HA 4.263 4.263 4.150 0.113 RESID 113 (A): CA 53.404 53.404 52.555 0.849 RESID 113 (A): CB 18.713 18.713 18.549 0.164 RESID 113 (A): H 8.211 8.211 8.265 -0.054 RESID 114 (R): N 117.947 117.947 119.367 -1.420 RESID 114 (R): HA 4.247 4.247 4.236 0.011 RESID 114 (R): CA 56.568 56.568 56.812 -0.244 RESID 114 (R): CB 30.389 30.389 30.637 -0.248 RESID 114 (R): H 7.974 7.974 8.816 -0.842 RESID 115 (A): N 123.079 123.079 121.145 1.934 RESID 115 (A): HA 4.216 4.216 4.625 -0.409 RESID 115 (A): CA 52.783 52.783 51.203 1.580 RESID 115 (A): CB 18.915 18.915 21.573 -2.658 RESID 115 (A): H 7.969 7.969 7.621 0.348 RESID 116 (K): N 120.562 120.562 119.113 1.449 RESID 116 (K): HA 4.239 4.239 4.524 -0.285 RESID 116 (K): CA 57.421 57.421 55.751 1.670 RESID 116 (K): CB 33.373 33.373 34.115 -0.743 RESID 116 (K): H 8.310 8.310 8.195 0.115 RESID 117 (E): N 121.115 121.115 119.023 2.092 RESID 117 (E): HA 4.259 4.259 4.023 0.236 RESID 117 (E): CA 57.347 57.347 57.543 -0.196 RESID 117 (E): CB 30.037 30.037 29.667 0.370 RESID 117 (E): H 8.646 8.646 8.976 -0.330 RESID 118 (S): N 115.616 115.616 113.423 2.193 RESID 118 (S): HA 4.322 4.322 4.346 -0.024 RESID 118 (S): CA 59.082 59.082 59.994 -0.912 RESID 118 (S): CB 63.624 63.624 63.061 0.563 RESID 118 (S): H 8.346 8.346 8.199 0.147 RESID 119 (L): N 122.984 122.984 123.517 -0.533 RESID 119 (L): HA 4.308 4.308 4.460 -0.152 RESID 119 (L): CA 55.503 55.503 54.690 0.813 RESID 119 (L): CB 42.261 42.261 41.276 0.985 RESID 119 (L): H 7.970 7.970 7.738 0.232 RESID 120 (D): N 120.516 120.516 120.880 -0.364 RESID 120 (D): HA 4.610 4.610 4.540 0.070 RESID 120 (D): CA 54.452 54.452 55.169 -0.717 RESID 120 (D): CB 41.020 41.020 41.439 -0.419 RESID 120 (D): H 8.149 8.149 7.656 0.493 RESID 121 (L): N 122.598 122.598 125.270 -2.672 RESID 121 (L): HA 4.275 4.275 4.443 -0.168 RESID 121 (L): CA 56.021 56.021 55.581 0.440 RESID 121 (L): CB 42.054 42.054 43.394 -1.340 RESID 121 (L): H 8.111 8.111 8.219 -0.108 RESID 122 (R): N 119.425 119.425 120.697 -1.272 RESID 122 (R): HA 4.247 4.247 4.555 -0.308 RESID 122 (R): CA 56.615 56.615 55.262 1.353 RESID 122 (R): CB 30.436 30.436 29.285 1.151 RESID 122 (R): H 8.131 8.131 8.229 -0.098 RESID 123 (A): CA 53.144 53.144 51.363 1.781 RESID 123 (A): CB 19.123 19.123 20.857 -1.734 RESID 124 (H): N 117.075 117.075 118.117 -1.042 RESID 124 (H): CA 56.097 56.097 56.968 -0.871 RESID 124 (H): CB 30.425 30.425 30.209 0.216 RESID 124 (H): H 8.185 8.185 8.016 0.169 RESID 125 (L): HA 4.354 4.354 4.384 -0.030 RESID 125 (L): CA 55.257 55.257 55.582 -0.325 RESID 125 (L): CB 42.301 42.301 42.433 -0.132 N HA C CA CB H RESID -7 (G): 4.280 ----- ----- 0.803 ----- 0.650 RESID 0 (D): -1.534 -0.071 ----- 0.989 1.343 0.185 RESID 1 (M): 1.459 0.164 ----- -0.865 0.580 1.051 RESID 2 (D): 0.580 0.239 ----- -0.899 1.558 ----- RESID 3 (D): 0.096 0.022 ----- -0.608 -0.121 0.322 RESID 4 (I): 0.001 0.251 ----- -0.902 -0.156 0.404 RESID 5 (Y): 1.802 0.418 ----- -2.369 -0.223 -0.124 RESID 6 (K): 1.253 0.001 ----- 0.060 0.033 0.191 RESID 7 (A): -1.184 -0.191 ----- -0.196 -0.243 -0.043 RESID 8 (A): -1.138 0.231 ----- -0.274 0.469 -0.675 RESID 9 (V): -0.324 -0.144 ----- -0.495 -0.074 0.421 RESID 10 (E): -0.192 0.115 ----- -0.749 -0.059 0.062 RESID 11 (Q): -1.534 0.040 ----- -1.248 -0.457 -0.209 RESID 12 (L): -2.317 0.046 ----- 0.914 0.893 -1.046 RESID 13 (T): -0.912 -0.024 ----- 0.482 0.890 0.559 RESID 14 (E): 1.806 -0.042 ----- -0.510 -0.116 0.157 RESID 15 (E): -1.127 -0.009 ----- 0.866 0.233 0.447 RESID 16 (Q): 0.994 -0.233 ----- 0.412 1.425 0.139 RESID 17 (K): -1.774 -0.112 ----- 1.788 -0.344 0.730 RESID 18 (N): -0.381 0.092 ----- -0.168 -0.517 0.321 RESID 19 (E): 2.659 0.108 ----- 0.673 0.150 -0.093 RESID 20 (F): -3.372 0.566 ----- -0.122 -0.379 -0.281 RESID 21 (K): 2.617 1.042 ----- -0.390 -0.463 1.169 RESID 22 (A): 0.680 0.111 ----- ----- -0.451 -0.082 RESID 23 (A): -1.894 -0.006 ----- 0.125 0.347 -0.524 RESID 24 (F): 1.801 -0.531 ----- 0.757 0.451 0.395 RESID 25 (D): -1.999 -0.024 ----- -0.387 -0.876 0.692 RESID 26 (I): -0.053 0.063 ----- -0.387 -0.601 -0.140 RESID 27 (F): 4.138 ----- ----- -1.047 1.997 -0.191 RESID 28 (V): -12.799 0.529 ----- -3.017 -0.490 0.002 RESID 29 (L): 5.546 0.076 ----- 0.997 0.566 0.078 RESID 30 (G): 3.338 ----- ----- -0.008 ----- 0.287 RESID 31 (A): 0.524 -0.104 ----- 1.576 0.479 0.485 RESID 32 (E): 1.946 0.093 ----- 0.148 0.251 0.285 RESID 33 (D): -2.201 0.262 ----- -1.698 0.801 -0.025 RESID 34 (G): -1.211 ----- ----- 1.017 ----- -0.140 RESID 35 (S): -0.631 0.343 ----- 1.107 0.492 0.065 RESID 36 (I): -3.358 -0.474 ----- 1.723 1.954 0.630 RESID 37 (S): 4.591 0.210 ----- 0.534 2.387 1.128 RESID 38 (T): -2.720 0.447 ----- 1.069 -0.278 0.295 RESID 39 (K): 2.354 -0.074 ----- 0.488 0.055 -0.302 RESID 40 (E): 1.458 0.072 ----- 1.879 0.982 -0.585 RESID 41 (L): -1.022 0.053 ----- 0.687 0.327 0.415 RESID 42 (G): 0.483 ----- ----- 1.209 ----- 0.519 RESID 43 (K): -1.138 -0.057 ----- 0.611 -0.006 -0.264 RESID 44 (V): 0.390 -0.106 ----- -0.221 0.319 -0.042 RESID 45 (M): -1.532 0.121 ----- -1.812 -1.052 0.909 RESID 46 (R): -1.101 0.570 ----- 0.027 -0.384 -0.509 RESID 47 (M): 4.091 0.026 ----- 0.773 -0.005 -0.178 RESID 48 (L): 0.260 0.216 ----- -1.808 -0.835 -0.182 RESID 49 (G): 2.663 ----- ----- 1.513 ----- 0.405 RESID 50 (Q): -1.324 -0.078 ----- -0.629 -1.350 0.126 RESID 51 (N): -1.805 0.024 ----- 1.157 0.236 0.111 RESID 52 (P): ----- 0.074 ----- ----- ----- ----- RESID 53 (T): 3.718 ----- ----- ----- ----- 1.062 RESID 54 (P): ----- 0.026 ----- 0.341 0.161 ----- RESID 55 (E): 1.705 -0.013 ----- 0.903 -0.131 -0.086 RESID 56 (E): 1.791 -0.101 ----- 0.428 0.617 0.269 RESID 57 (L): -2.074 -0.014 ----- -1.439 1.131 -0.478 RESID 58 (Q): -0.822 -0.197 ----- -1.026 0.147 -0.355 RESID 59 (E): -1.022 -0.023 ----- 0.593 0.319 0.205 RESID 60 (M): -2.691 -0.056 ----- 0.501 1.743 -0.045 RESID 61 (I): -2.014 0.108 ----- -2.274 -0.553 -0.991 RESID 62 (D): -0.059 -0.028 ----- 0.333 0.318 0.870 RESID 63 (E): -2.891 -0.046 ----- 0.234 0.067 0.164 RESID 64 (V): -5.350 0.420 ----- -3.556 0.486 -0.975 RESID 65 (D): 1.601 0.145 ----- -2.003 -0.835 -0.162 RESID 66 (E): 5.353 -0.075 ----- 0.381 0.851 -0.380 RESID 67 (D): -1.441 -0.122 ----- -1.385 -1.280 0.073 RESID 68 (G): 0.178 ----- ----- 0.879 ----- -0.108 RESID 69 (S): 2.044 -0.034 ----- 1.059 1.204 0.608 RESID 70 (G): 4.978 ----- ----- 0.027 ----- 1.474 RESID 71 (T): -4.826 0.062 ----- -1.455 1.016 0.129 RESID 72 (V): 8.514 0.144 ----- 1.757 0.697 1.226 RESID 73 (D): 1.269 0.306 ----- -1.572 -0.436 0.086 RESID 74 (F): -2.821 -0.864 ----- -1.115 -0.633 -0.212 RESID 75 (D): 0.750 -0.398 ----- 0.574 0.732 -1.294 RESID 76 (E): -0.017 -0.123 ----- -0.732 0.918 -0.109 RESID 77 (F): 0.319 -0.460 ----- -0.574 1.007 -0.066 RESID 78 (L): 0.953 -0.023 ----- 0.207 0.294 0.852 RESID 79 (V): -2.394 -0.062 ----- -0.163 -0.196 -0.426 RESID 80 (M): -1.008 -0.102 ----- -0.993 -1.474 -0.830 RESID 81 (M): ----- ----- ----- ----- ----- 0.585 RESID 86 (K): -4.304 0.405 ----- -2.501 0.255 -0.357 RESID 87 (D): 1.226 0.331 ----- -2.362 1.051 0.107 RESID 88 (D): 2.723 0.328 ----- -2.258 0.562 -0.255 RESID 89 (S): 0.723 0.051 ----- -0.875 0.597 0.299 RESID 90 (E): 0.201 0.124 ----- -0.102 -0.302 0.395 RESID 91 (N): 1.478 0.391 ----- -0.138 2.188 -0.149 RESID 95 (Q): ----- -0.468 ----- 0.049 0.200 ----- RESID 96 (G): -6.586 ----- ----- 0.481 ----- -0.491 RESID 97 (R): 1.739 0.536 ----- -3.055 1.923 -0.216 RESID 99 (V): ----- 0.039 ----- -0.579 -2.204 ----- RESID 100 (R): -1.100 0.143 ----- -1.684 ----- -0.044 RESID 102 (S): ----- -0.368 ----- 0.050 0.370 ----- RESID 103 (A): -2.307 -0.029 ----- 1.244 0.356 0.210 RESID 104 (D): -3.227 -0.063 ----- 0.152 0.990 -0.200 RESID 105 (A): 0.552 -0.001 ----- -0.179 0.022 0.339 RESID 106 (M): 0.977 -0.167 ----- 0.823 1.228 0.770 RESID 107 (M): -3.817 0.437 ----- -2.122 -1.096 0.619 RESID 108 (Q): -0.366 0.060 ----- -0.074 0.019 0.303 RESID 109 (A): -1.197 0.024 ----- -0.147 0.023 -0.022 RESID 110 (L): -2.383 0.101 ----- 0.252 0.534 -0.102 RESID 111 (L): ----- ----- ----- -0.668 0.778 ----- RESID 112 (G): 0.832 ----- ----- 0.636 ----- -0.371 RESID 113 (A): 2.657 0.113 ----- 0.849 0.164 -0.054 RESID 114 (R): -1.420 0.011 ----- -0.244 -0.248 -0.842 RESID 115 (A): 1.934 -0.409 ----- 1.580 -2.658 0.348 RESID 116 (K): 1.449 -0.285 ----- 1.670 -0.743 0.115 RESID 117 (E): 2.092 0.236 ----- -0.196 0.370 -0.330 RESID 118 (S): 2.193 -0.024 ----- -0.912 0.563 0.147 RESID 119 (L): -0.533 -0.152 ----- 0.813 0.985 0.232 RESID 120 (D): -0.364 0.070 ----- -0.717 -0.419 0.493 RESID 121 (L): -2.672 -0.168 ----- 0.440 -1.340 -0.108 RESID 122 (R): -1.272 -0.308 ----- 1.353 1.151 -0.098 RESID 123 (A): ----- ----- ----- 1.781 -1.734 ----- RESID 124 (H): -1.042 ----- ----- -0.871 0.216 0.169 RESID 125 (L): ----- -0.030 ----- -0.325 -0.132 ----- DATA CS_STAT_INFO N RMS: 2.657 ppm Count: 114 Average Difference: 0.075 +/- 2.667 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 126 Average Difference: -0.061 +/- 0.264 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: 1.164 ppm Count: 120 Average Difference: 0.101 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 0.902 ppm Count: 110 Average Difference: -0.222 +/- 0.878 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 115 Average Difference: -0.111 +/- 0.491 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID -9 (H): CB 30.577 30.577 30.395 0.181 RESID -7 (G): N 108.818 108.818 113.635 -4.817 RESID -7 (G): CA 45.184 45.184 45.512 -0.328 RESID -7 (G): H 8.330 8.330 8.294 0.036 RESID 0 (D): N 115.716 115.716 120.054 -4.338 RESID 0 (D): HA 4.488 4.488 4.556 -0.068 RESID 0 (D): CA 58.683 58.683 58.280 0.403 RESID 0 (D): CB 63.996 63.996 65.204 -1.208 RESID 0 (D): H 8.155 8.155 8.346 -0.191 RESID 1 (M): N 121.815 121.815 124.108 -2.293 RESID 1 (M): HA 4.450 4.450 4.154 0.296 RESID 1 (M): CA 55.996 55.996 57.704 -1.708 RESID 1 (M): CB 32.334 32.334 32.749 -0.415 RESID 1 (M): H 8.553 8.553 8.677 -0.124 RESID 2 (D): N 119.828 119.828 120.306 -0.478 RESID 2 (D): HA 4.481 4.481 4.261 0.220 RESID 2 (D): CA 56.123 56.123 57.352 -1.230 RESID 2 (D): CB 41.111 41.111 40.432 0.679 RESID 3 (D): N 119.912 119.912 120.089 -0.177 RESID 3 (D): HA 4.476 4.476 4.361 0.115 RESID 3 (D): CA 56.220 56.220 56.554 -0.334 RESID 3 (D): CB 40.942 40.942 40.649 0.293 RESID 3 (D): H 8.098 8.098 7.488 0.610 RESID 4 (I): N 120.617 120.617 119.238 1.379 RESID 4 (I): HA 3.847 3.847 3.579 0.268 RESID 4 (I): CA 63.837 63.837 64.932 -1.095 RESID 4 (I): CB 37.788 37.788 37.640 0.148 RESID 4 (I): H 7.897 7.897 7.191 0.706 RESID 5 (Y): N 121.116 121.116 117.273 3.843 RESID 5 (Y): HA 4.308 4.308 4.165 0.143 RESID 5 (Y): CA 60.251 60.251 59.114 1.137 RESID 5 (Y): CB 37.589 37.589 37.034 0.555 RESID 5 (Y): H 7.961 7.961 6.701 1.260 RESID 6 (K): N 120.005 120.005 120.740 -0.735 RESID 6 (K): HA 3.923 3.923 3.859 0.064 RESID 6 (K): CA 59.544 59.544 59.778 -0.234 RESID 6 (K): CB 32.355 32.355 32.275 0.080 RESID 6 (K): H 8.008 8.008 7.816 0.192 RESID 7 (A): N 120.589 120.589 120.894 -0.305 RESID 7 (A): HA 4.154 4.154 4.140 0.014 RESID 7 (A): CA 54.517 54.517 54.835 -0.318 RESID 7 (A): CB 18.086 18.086 18.051 0.035 RESID 7 (A): H 7.816 7.816 8.002 -0.186 RESID 8 (A): N 120.065 120.065 122.123 -2.058 RESID 8 (A): HA 4.154 4.154 4.076 0.078 RESID 8 (A): CA 54.698 54.698 55.201 -0.503 RESID 8 (A): CB 18.483 18.483 18.298 0.185 RESID 8 (A): H 7.622 7.622 7.801 -0.179 RESID 9 (V): N 118.101 118.101 117.333 0.768 RESID 9 (V): HA 3.559 3.559 3.829 -0.270 RESID 9 (V): CA 66.034 66.034 65.315 0.719 RESID 9 (V): CB 31.682 31.682 31.324 0.358 RESID 9 (V): H 7.974 7.974 7.905 0.069 RESID 10 (E): N 118.217 118.217 121.950 -3.733 RESID 10 (E): HA 4.127 4.127 4.144 -0.017 RESID 10 (E): CA 58.269 58.269 58.759 -0.490 RESID 10 (E): CB 29.564 29.564 29.729 -0.165 RESID 10 (E): H 7.682 7.682 8.135 -0.453 RESID 11 (Q): N 114.903 114.903 117.003 -2.100 RESID 11 (Q): HA 4.323 4.323 4.399 -0.076 RESID 11 (Q): CA 55.652 55.652 54.794 0.858 RESID 11 (Q): CB 29.447 29.447 28.939 0.508 RESID 11 (Q): H 7.404 7.404 8.000 -0.596 RESID 12 (L): N 120.467 120.467 118.335 2.132 RESID 12 (L): HA 4.582 4.582 4.183 0.399 RESID 12 (L): CA 54.997 54.997 56.614 -1.617 RESID 12 (L): CB 43.566 43.566 42.177 1.389 RESID 12 (L): H 7.354 7.354 7.248 0.106 RESID 13 (T): N 113.431 113.431 110.088 3.343 RESID 13 (T): HA 4.462 4.462 4.624 -0.162 RESID 13 (T): CA 60.759 60.759 60.003 0.756 RESID 13 (T): CB 71.101 71.101 71.608 -0.507 RESID 13 (T): H 8.844 8.844 7.942 0.902 RESID 14 (E): N 121.790 121.790 121.184 0.606 RESID 14 (E): HA 3.963 3.963 4.074 -0.111 RESID 14 (E): CA 59.874 59.874 60.197 -0.323 RESID 14 (E): CB 29.318 29.318 29.359 -0.041 RESID 14 (E): H 9.013 9.013 8.951 0.062 RESID 15 (E): N 117.495 117.495 119.754 -2.259 RESID 15 (E): HA 4.060 4.060 4.069 -0.009 RESID 15 (E): CA 60.332 60.332 59.322 1.010 RESID 15 (E): CB 29.176 29.176 29.067 0.109 RESID 15 (E): H 8.653 8.653 8.571 0.082 RESID 16 (Q): N 119.205 119.205 119.218 -0.013 RESID 16 (Q): HA 3.857 3.857 4.217 -0.360 RESID 16 (Q): CA 58.948 58.948 58.839 0.109 RESID 16 (Q): CB 29.731 29.731 28.732 0.999 RESID 16 (Q): H 7.839 7.839 7.563 0.276 RESID 17 (K): N 119.027 119.027 119.272 -0.245 RESID 17 (K): HA 4.024 4.024 4.133 -0.109 RESID 17 (K): CA 61.688 61.688 59.148 2.540 RESID 17 (K): CB 32.056 32.056 31.994 0.062 RESID 17 (K): H 8.539 8.539 7.795 0.744 RESID 18 (N): N 117.428 117.428 118.848 -1.420 RESID 18 (N): HA 4.562 4.562 4.504 0.058 RESID 18 (N): CA 56.173 56.173 56.482 -0.309 RESID 18 (N): CB 37.804 37.804 38.272 -0.467 RESID 18 (N): H 8.552 8.552 8.094 0.458 RESID 19 (E): N 123.611 123.611 120.207 3.404 RESID 19 (E): HA 4.205 4.205 4.104 0.101 RESID 19 (E): CA 59.798 59.798 59.674 0.124 RESID 19 (E): CB 29.406 29.406 29.431 -0.025 RESID 19 (E): H 8.012 8.012 7.830 0.182 RESID 20 (F): N 117.357 117.357 122.211 -4.854 RESID 20 (F): HA 4.854 4.854 4.115 0.739 RESID 20 (F): CA 60.733 60.733 61.318 -0.585 RESID 20 (F): CB 38.322 38.322 39.309 -0.987 RESID 20 (F): H 8.320 8.320 8.392 -0.072 RESID 21 (K): N 122.064 122.064 118.317 3.747 RESID 21 (K): HA 4.025 4.025 3.843 0.182 RESID 21 (K): CA 58.674 58.674 59.141 -0.466 RESID 21 (K): CB 31.684 31.684 31.944 -0.260 RESID 21 (K): H 8.864 8.864 8.636 0.228 RESID 22 (A): N 121.827 121.827 121.433 0.394 RESID 22 (A): HA 4.213 4.213 4.126 0.087 RESID 22 (A): CB 17.731 17.731 18.281 -0.550 RESID 22 (A): H 8.009 8.009 7.718 0.291 RESID 23 (A): N 119.945 119.945 121.512 -1.567 RESID 23 (A): HA 4.129 4.129 4.083 0.046 RESID 23 (A): CA 55.339 55.339 54.793 0.546 RESID 23 (A): CB 18.986 18.986 18.159 0.827 RESID 23 (A): H 8.178 8.178 7.998 0.180 RESID 24 (F): N 121.275 121.275 118.004 3.271 RESID 24 (F): HA 3.538 3.538 3.852 -0.314 RESID 24 (F): CA 62.413 62.413 60.857 1.556 RESID 24 (F): CB 39.741 39.741 38.676 1.065 RESID 24 (F): H 8.925 8.925 7.742 1.183 RESID 25 (D): N 117.407 117.407 119.886 -2.479 RESID 25 (D): HA 4.264 4.264 4.403 -0.139 RESID 25 (D): CA 57.014 57.014 57.462 -0.448 RESID 25 (D): CB 39.897 39.897 40.526 -0.629 RESID 25 (D): H 8.714 8.714 8.093 0.621 RESID 26 (I): N 119.320 119.320 114.353 4.967 RESID 26 (I): HA 3.817 3.817 4.030 -0.213 RESID 26 (I): CA 63.414 63.414 63.814 -0.400 RESID 26 (I): CB 37.442 37.442 38.054 -0.612 RESID 26 (I): H 7.337 7.337 7.580 -0.243 RESID 27 (F): N 123.734 123.734 120.083 3.651 RESID 27 (F): CA 60.576 60.576 61.579 -1.003 RESID 27 (F): CB 40.618 40.618 39.603 1.015 RESID 27 (F): H 8.139 8.139 7.716 0.423 RESID 28 (V): N 105.007 105.007 111.667 -6.660 RESID 28 (V): HA 4.083 4.083 4.009 0.074 RESID 28 (V): CA 61.156 61.156 63.247 -2.091 RESID 28 (V): CB 31.392 31.392 31.779 -0.387 RESID 28 (V): H 7.505 7.505 7.927 -0.422 RESID 29 (L): N 126.175 126.175 123.270 2.905 RESID 29 (L): HA 4.095 4.095 4.169 -0.074 RESID 29 (L): CA 57.496 57.496 55.222 2.273 RESID 29 (L): CB 41.575 41.575 41.309 0.266 RESID 29 (L): H 7.274 7.274 7.148 0.126 RESID 30 (G): N 113.173 113.173 111.707 1.466 RESID 30 (G): CA 45.540 45.540 45.120 0.421 RESID 30 (G): H 8.950 8.950 8.328 0.622 RESID 31 (A): N 124.109 124.109 122.347 1.762 RESID 31 (A): HA 4.457 4.457 4.619 -0.162 RESID 31 (A): CA 52.228 52.228 50.948 1.280 RESID 31 (A): CB 19.922 19.922 20.062 -0.140 RESID 31 (A): H 8.131 8.131 7.386 0.745 RESID 32 (E): N 124.956 124.956 124.608 0.348 RESID 32 (E): HA 4.100 4.100 4.068 0.032 RESID 32 (E): CA 59.093 59.093 58.947 0.146 RESID 32 (E): CB 29.886 29.886 29.632 0.254 RESID 32 (E): H 9.204 9.204 9.018 0.186 RESID 33 (D): N 115.544 115.544 118.368 -2.824 RESID 33 (D): HA 4.765 4.765 4.511 0.254 RESID 33 (D): CA 53.071 53.071 54.715 -1.644 RESID 33 (D): CB 41.383 41.383 41.023 0.360 RESID 33 (D): H 8.156 8.156 8.289 -0.133 RESID 34 (G): N 105.580 105.580 105.155 0.425 RESID 34 (G): CA 46.739 46.739 45.577 1.162 RESID 34 (G): H 7.582 7.582 8.694 -1.112 RESID 35 (S): N 113.292 113.292 114.026 -0.734 RESID 35 (S): HA 4.960 4.960 4.862 0.098 RESID 35 (S): CA 57.390 57.390 56.272 1.118 RESID 35 (S): CB 66.240 66.240 65.265 0.975 RESID 35 (S): H 7.584 7.584 7.416 0.168 RESID 36 (I): N 119.513 119.513 122.387 -2.874 RESID 36 (I): HA 3.763 3.763 4.395 -0.632 RESID 36 (I): CA 63.288 63.288 60.670 2.618 RESID 36 (I): CB 39.605 39.605 36.303 3.302 RESID 36 (I): H 9.028 9.028 8.671 0.357 RESID 37 (S): N 126.146 126.146 120.074 6.072 RESID 37 (S): HA 5.198 5.198 4.829 0.369 RESID 37 (S): CA 57.010 57.010 56.599 0.411 RESID 37 (S): CB 67.563 67.563 64.834 2.729 RESID 37 (S): H 9.571 9.571 8.240 1.331 RESID 38 (T): N 111.059 111.059 115.617 -4.558 RESID 38 (T): HA 4.514 4.514 4.137 0.377 RESID 38 (T): CA 66.653 66.653 66.144 0.509 RESID 38 (T): CB 68.362 68.362 68.772 -0.410 RESID 38 (T): H 8.794 8.794 8.669 0.125 RESID 39 (K): N 123.369 123.369 121.621 1.748 RESID 39 (K): HA 4.056 4.056 4.002 0.054 RESID 39 (K): CA 59.766 59.766 59.688 0.078 RESID 39 (K): CB 32.203 32.203 32.270 -0.067 RESID 39 (K): H 8.044 8.044 8.177 -0.133 RESID 40 (E): N 119.970 119.970 119.603 0.367 RESID 40 (E): HA 4.174 4.174 3.907 0.267 RESID 40 (E): CA 61.272 61.272 59.658 1.614 RESID 40 (E): CB 30.192 30.192 28.982 1.210 RESID 40 (E): H 7.714 7.714 8.374 -0.660 RESID 41 (L): N 119.088 119.088 120.594 -1.506 RESID 41 (L): HA 4.249 4.249 4.081 0.168 RESID 41 (L): CA 57.871 57.871 57.771 0.100 RESID 41 (L): CB 42.236 42.236 41.931 0.305 RESID 41 (L): H 8.375 8.375 7.699 0.676 RESID 42 (G): N 106.311 106.311 106.680 -0.369 RESID 42 (G): CA 48.231 48.231 47.099 1.131 RESID 42 (G): H 8.581 8.581 8.455 0.126 RESID 43 (K): N 120.717 120.717 122.690 -1.973 RESID 43 (K): HA 3.971 3.971 3.964 0.007 RESID 43 (K): CA 60.040 60.040 58.953 1.087 RESID 43 (K): CB 32.393 32.393 32.163 0.230 RESID 43 (K): H 7.293 7.293 7.947 -0.654 RESID 44 (V): N 119.884 119.884 119.936 -0.052 RESID 44 (V): HA 3.641 3.641 3.673 -0.032 RESID 44 (V): CA 66.444 66.444 66.099 0.345 RESID 44 (V): CB 32.056 32.056 31.407 0.649 RESID 44 (V): H 7.560 7.560 7.519 0.041 RESID 45 (M): N 117.256 117.256 118.362 -1.106 RESID 45 (M): HA 4.179 4.179 4.191 -0.012 RESID 45 (M): CA 57.934 57.934 57.334 0.600 RESID 45 (M): CB 31.407 31.407 31.557 -0.150 RESID 45 (M): H 8.575 8.575 7.752 0.823 RESID 46 (R): N 118.652 118.652 120.144 -1.492 RESID 46 (R): HA 4.594 4.594 4.350 0.244 RESID 46 (R): CA 59.423 59.423 59.310 0.113 RESID 46 (R): CB 29.860 29.860 30.336 -0.476 RESID 46 (R): H 8.080 8.080 8.610 -0.530 RESID 47 (M): N 122.632 122.632 119.326 3.306 RESID 47 (M): HA 4.179 4.179 4.259 -0.080 RESID 47 (M): CA 59.178 59.178 58.557 0.621 RESID 47 (M): CB 32.669 32.669 32.582 0.087 RESID 47 (M): H 7.864 7.864 8.062 -0.198 RESID 48 (L): N 117.884 117.884 118.502 -0.618 RESID 48 (L): HA 4.362 4.362 4.314 0.048 RESID 48 (L): CA 54.538 54.538 54.876 -0.338 RESID 48 (L): CB 41.818 41.818 41.054 0.764 RESID 48 (L): H 7.485 7.485 7.582 -0.097 RESID 49 (G): N 107.912 107.912 106.300 1.612 RESID 49 (G): CA 45.963 45.963 45.002 0.961 RESID 49 (G): H 7.884 7.884 7.544 0.340 RESID 50 (Q): N 117.606 117.606 119.706 -2.100 RESID 50 (Q): HA 4.501 4.501 4.455 0.046 RESID 50 (Q): CA 53.392 53.392 54.696 -1.304 RESID 50 (Q): CB 30.773 30.773 30.718 0.055 RESID 50 (Q): H 8.096 8.096 8.055 0.041 RESID 51 (N): N 116.663 116.663 119.618 -2.955 RESID 51 (N): HA 5.122 5.122 5.034 0.088 RESID 51 (N): CA 51.230 51.230 50.077 1.153 RESID 51 (N): CB 39.146 39.146 38.863 0.283 RESID 51 (N): H 8.693 8.693 8.640 0.053 RESID 52 (P): HA 4.689 4.689 4.600 0.089 RESID 53 (T): N 113.865 113.865 114.090 -0.225 RESID 53 (T): H 8.985 8.985 8.173 0.812 RESID 54 (P): HA 4.186 4.186 4.205 -0.019 RESID 54 (P): CA 66.262 66.262 65.580 0.682 RESID 54 (P): CB 31.890 31.890 31.712 0.178 RESID 55 (E): N 117.475 117.475 118.015 -0.540 RESID 55 (E): HA 4.044 4.044 4.059 -0.015 RESID 55 (E): CA 60.615 60.615 59.578 1.037 RESID 55 (E): CB 28.735 28.735 28.416 0.319 RESID 55 (E): H 8.785 8.785 8.998 -0.213 RESID 56 (E): N 121.699 121.699 120.699 1.000 RESID 56 (E): HA 4.024 4.024 4.126 -0.102 RESID 56 (E): CA 59.255 59.255 58.797 0.458 RESID 56 (E): CB 30.096 30.096 29.480 0.617 RESID 56 (E): H 7.815 7.815 7.470 0.345 RESID 57 (L): N 118.421 118.421 119.877 -1.456 RESID 57 (L): HA 4.013 4.013 3.926 0.087 RESID 57 (L): CA 56.562 56.562 57.910 -1.348 RESID 57 (L): CB 42.732 42.732 41.691 1.041 RESID 57 (L): H 8.246 8.246 7.615 0.631 RESID 58 (Q): N 118.349 118.349 118.572 -0.223 RESID 58 (Q): HA 3.697 3.697 3.965 -0.268 RESID 58 (Q): CA 58.337 58.337 58.588 -0.251 RESID 58 (Q): CB 28.568 28.568 28.129 0.439 RESID 58 (Q): H 8.003 8.003 7.857 0.146 RESID 59 (E): N 119.049 119.049 120.570 -1.521 RESID 59 (E): HA 4.097 4.097 4.006 0.091 RESID 59 (E): CA 59.641 59.641 59.188 0.452 RESID 59 (E): CB 29.621 29.621 29.538 0.083 RESID 59 (E): H 7.979 7.979 7.786 0.193 RESID 60 (M): N 117.492 117.492 119.689 -2.197 RESID 60 (M): HA 4.083 4.083 4.185 -0.102 RESID 60 (M): CA 59.764 59.764 57.861 1.903 RESID 60 (M): CB 34.533 34.533 32.477 2.056 RESID 60 (M): H 7.776 7.776 8.189 -0.413 RESID 61 (I): N 118.035 118.035 120.352 -2.317 RESID 61 (I): HA 3.717 3.717 3.576 0.141 RESID 61 (I): CA 63.113 63.113 65.377 -2.264 RESID 61 (I): CB 36.290 36.290 36.721 -0.431 RESID 61 (I): H 7.564 7.564 7.910 -0.346 RESID 62 (D): N 119.355 119.355 119.410 -0.055 RESID 62 (D): HA 4.347 4.347 4.376 -0.029 RESID 62 (D): CA 57.676 57.676 57.274 0.402 RESID 62 (D): CB 40.352 40.352 40.073 0.279 RESID 62 (D): H 8.801 8.801 8.068 0.733 RESID 63 (E): N 116.439 116.439 119.681 -3.242 RESID 63 (E): HA 4.063 4.063 4.057 0.006 RESID 63 (E): CA 58.821 58.821 58.824 -0.003 RESID 63 (E): CB 30.124 30.124 29.951 0.173 RESID 63 (E): H 7.702 7.702 7.776 -0.074 RESID 64 (V): N 112.796 112.796 117.627 -4.831 RESID 64 (V): HA 4.194 4.194 3.742 0.452 RESID 64 (V): CA 61.611 61.611 65.249 -3.638 RESID 64 (V): CB 32.664 32.664 32.090 0.574 RESID 64 (V): H 7.151 7.151 8.014 -0.863 RESID 65 (D): N 121.138 121.138 118.708 2.430 RESID 65 (D): HA 4.510 4.510 4.391 0.119 RESID 65 (D): CA 53.565 53.565 55.530 -1.965 RESID 65 (D): CB 41.017 41.017 41.783 -0.766 RESID 65 (D): H 7.866 7.866 7.791 0.075 RESID 66 (E): N 128.324 128.324 124.290 4.034 RESID 66 (E): HA 4.194 4.194 4.282 -0.088 RESID 66 (E): CA 58.452 58.452 57.980 0.472 RESID 66 (E): CB 31.113 31.113 30.786 0.327 RESID 66 (E): H 8.187 8.187 8.442 -0.255 RESID 67 (D): N 114.662 114.662 115.598 -0.936 RESID 67 (D): HA 4.690 4.690 4.813 -0.123 RESID 67 (D): CA 52.760 52.760 54.269 -1.509 RESID 67 (D): CB 40.354 40.354 41.850 -1.496 RESID 67 (D): H 8.111 8.111 8.228 -0.117 RESID 68 (G): N 109.084 109.084 109.265 -0.181 RESID 68 (G): CA 47.136 47.136 46.108 1.028 RESID 68 (G): H 7.771 7.771 8.412 -0.641 RESID 69 (S): N 117.283 117.283 116.788 0.495 RESID 69 (S): HA 4.217 4.217 4.276 -0.059 RESID 69 (S): CA 60.270 60.270 58.620 1.650 RESID 69 (S): CB 64.648 64.648 64.100 0.548 RESID 69 (S): H 8.632 8.632 7.838 0.794 RESID 70 (G): N 116.242 116.242 110.123 6.119 RESID 70 (G): CA 45.488 45.488 45.360 0.128 RESID 70 (G): H 10.710 10.710 9.486 1.224 RESID 71 (T): N 106.843 106.843 111.489 -4.646 RESID 71 (T): HA 4.941 4.941 4.865 0.076 RESID 71 (T): CA 58.422 58.422 59.657 -1.235 RESID 71 (T): CB 73.822 73.822 72.415 1.407 RESID 71 (T): H 7.551 7.551 7.519 0.032 RESID 72 (V): N 127.231 127.231 122.205 5.026 RESID 72 (V): HA 5.074 5.074 4.261 0.813 RESID 72 (V): CA 61.797 61.797 61.542 0.255 RESID 72 (V): CB 33.925 33.925 33.356 0.569 RESID 72 (V): H 9.690 9.690 8.462 1.228 RESID 73 (D): N 129.232 129.232 127.404 1.828 RESID 73 (D): HA 5.092 5.092 4.743 0.349 RESID 73 (D): CA 52.381 52.381 53.211 -0.830 RESID 73 (D): CB 42.040 42.040 42.643 -0.603 RESID 73 (D): H 8.828 8.828 8.720 0.108 RESID 74 (F): N 118.313 118.313 119.952 -1.639 RESID 74 (F): HA 3.281 3.281 4.440 -1.159 RESID 74 (F): CA 61.369 61.369 62.612 -1.243 RESID 74 (F): CB 38.590 38.590 39.251 -0.661 RESID 74 (F): H 8.496 8.496 8.993 -0.497 RESID 75 (D): N 117.592 117.592 118.576 -0.984 RESID 75 (D): HA 3.924 3.924 4.403 -0.479 RESID 75 (D): CA 57.857 57.857 57.766 0.091 RESID 75 (D): CB 39.984 39.984 40.858 -0.875 RESID 75 (D): H 7.708 7.708 9.163 -1.455 RESID 76 (E): N 120.100 120.100 119.899 0.201 RESID 76 (E): HA 3.919 3.919 4.050 -0.131 RESID 76 (E): CA 58.410 58.410 58.993 -0.583 RESID 76 (E): CB 30.227 30.227 29.691 0.536 RESID 76 (E): H 8.267 8.267 7.792 0.475 RESID 77 (F): N 122.101 122.101 121.478 0.623 RESID 77 (F): HA 3.691 3.691 4.184 -0.493 RESID 77 (F): CA 60.916 60.916 61.496 -0.580 RESID 77 (F): CB 40.070 40.070 39.336 0.734 RESID 77 (F): H 8.760 8.760 8.788 -0.028 RESID 78 (L): N 120.110 120.110 119.697 0.413 RESID 78 (L): HA 3.227 3.227 4.041 -0.814 RESID 78 (L): CA 58.115 58.115 58.299 -0.184 RESID 78 (L): CB 41.610 41.610 41.252 0.358 RESID 78 (L): H 8.404 8.404 7.825 0.579 RESID 79 (V): N 116.259 116.259 114.587 1.672 RESID 79 (V): HA 3.207 3.207 3.720 -0.513 RESID 79 (V): CA 66.629 66.629 65.646 0.983 RESID 79 (V): CB 31.437 31.437 31.015 0.422 RESID 79 (V): H 7.132 7.132 7.571 -0.439 RESID 80 (M): N 118.429 118.429 120.464 -2.035 RESID 80 (M): HA 3.810 3.810 3.918 -0.108 RESID 80 (M): CA 57.828 57.828 58.799 -0.971 RESID 80 (M): CB 31.114 31.114 32.287 -1.173 RESID 80 (M): H 7.191 7.191 7.774 -0.583 RESID 81 (M): H 8.104 8.104 7.623 0.481 RESID 86 (K): N 118.058 118.058 122.636 -4.578 RESID 86 (K): HA 4.300 4.300 4.016 0.284 RESID 86 (K): CA 57.398 57.398 59.357 -1.959 RESID 86 (K): CB 32.846 32.846 32.597 0.249 RESID 86 (K): H 7.750 7.750 8.380 -0.630 RESID 87 (D): N 120.199 120.199 118.479 1.720 RESID 87 (D): HA 4.658 4.658 4.413 0.245 RESID 87 (D): CA 55.117 55.117 57.158 -2.041 RESID 87 (D): CB 41.376 41.376 40.206 1.170 RESID 87 (D): H 8.102 8.102 7.797 0.305 RESID 88 (D): N 121.497 121.497 117.971 3.526 RESID 88 (D): HA 4.690 4.690 4.340 0.350 RESID 88 (D): CA 54.666 54.666 57.006 -2.340 RESID 88 (D): CB 41.157 41.157 40.307 0.850 RESID 88 (D): H 8.363 8.363 8.441 -0.078 RESID 89 (S): N 115.602 115.602 114.104 1.498 RESID 89 (S): HA 4.347 4.347 4.240 0.107 RESID 89 (S): CA 59.571 59.571 60.566 -0.995 RESID 89 (S): CB 63.999 63.999 63.628 0.371 RESID 89 (S): H 8.251 8.251 7.901 0.350 RESID 90 (E): N 121.265 121.265 122.307 -1.042 RESID 90 (E): HA 4.230 4.230 4.123 0.106 RESID 90 (E): CA 57.052 57.052 57.446 -0.394 RESID 90 (E): CB 29.810 29.810 30.079 -0.269 RESID 90 (E): H 8.331 8.331 7.848 0.483 RESID 91 (N): N 118.544 118.544 116.470 2.074 RESID 91 (N): HA 4.655 4.655 4.348 0.307 RESID 91 (N): CA 53.461 53.461 53.802 -0.341 RESID 91 (N): CB 39.208 39.208 37.198 2.010 RESID 91 (N): H 8.131 8.131 7.851 0.280 RESID 95 (Q): HA 3.993 3.993 4.289 -0.296 RESID 95 (Q): CA 56.411 56.411 57.549 -1.138 RESID 95 (Q): CB 29.282 29.282 28.435 0.847 RESID 96 (G): N 109.372 109.372 106.120 3.252 RESID 96 (G): CA 45.688 45.688 44.094 1.594 RESID 96 (G): H 8.110 8.110 8.643 -0.533 RESID 97 (R): N 120.154 120.154 117.638 2.516 RESID 97 (R): HA 4.467 4.467 3.731 0.736 RESID 97 (R): CA 55.566 55.566 57.483 -1.917 RESID 97 (R): CB 31.505 31.505 28.264 3.241 RESID 97 (R): H 7.966 7.966 8.100 -0.134 RESID 99 (V): HA 4.142 4.142 3.937 0.205 RESID 99 (V): CA 62.039 62.039 62.757 -0.717 RESID 99 (V): CB 30.875 30.875 29.903 0.972 RESID 100 (R): N 125.661 125.661 124.097 1.564 RESID 100 (R): HA 4.501 4.501 3.825 0.676 RESID 100 (R): CA 55.557 55.557 58.594 -3.037 RESID 100 (R): H 8.379 8.379 7.888 0.491 RESID 102 (S): HA 4.356 4.356 4.462 -0.106 RESID 102 (S): CA 57.361 57.361 58.935 -1.574 RESID 102 (S): CB 65.237 65.237 63.851 1.386 RESID 103 (A): N 125.468 125.468 127.444 -1.976 RESID 103 (A): HA 4.011 4.011 3.952 0.059 RESID 103 (A): CA 55.985 55.985 55.444 0.541 RESID 103 (A): CB 18.593 18.593 18.923 -0.330 RESID 103 (A): H 9.148 9.148 8.920 0.228 RESID 104 (D): N 115.217 115.217 119.308 -4.091 RESID 104 (D): HA 4.308 4.308 4.333 -0.025 RESID 104 (D): CA 57.307 57.307 57.327 -0.020 RESID 104 (D): CB 40.978 40.978 40.028 0.950 RESID 104 (D): H 8.517 8.517 8.436 0.081 RESID 105 (A): N 122.884 122.884 122.598 0.286 RESID 105 (A): HA 4.080 4.080 4.157 -0.077 RESID 105 (A): CA 55.104 55.104 54.918 0.186 RESID 105 (A): CB 18.337 18.337 18.403 -0.066 RESID 105 (A): H 7.953 7.953 8.107 -0.154 RESID 106 (M): N 118.710 118.710 117.926 0.784 RESID 106 (M): HA 3.987 3.987 3.988 -0.001 RESID 106 (M): CA 59.704 59.704 59.461 0.243 RESID 106 (M): CB 33.450 33.450 32.539 0.911 RESID 106 (M): H 8.186 8.186 7.655 0.531 RESID 107 (M): N 116.864 116.864 117.816 -0.952 RESID 107 (M): HA 4.446 4.446 4.074 0.372 RESID 107 (M): CA 57.649 57.649 59.125 -1.476 RESID 107 (M): CB 31.359 31.359 32.220 -0.861 RESID 107 (M): H 8.483 8.483 7.811 0.672 RESID 108 (Q): N 117.959 117.959 120.009 -2.050 RESID 108 (Q): HA 4.009 4.009 4.031 -0.022 RESID 108 (Q): CA 58.986 58.986 58.713 0.273 RESID 108 (Q): CB 28.520 28.520 28.148 0.372 RESID 108 (Q): H 8.359 8.359 8.002 0.357 RESID 109 (A): N 121.657 121.657 121.768 -0.111 RESID 109 (A): HA 4.139 4.139 4.054 0.085 RESID 109 (A): CA 54.765 54.765 54.893 -0.128 RESID 109 (A): CB 18.439 18.439 18.287 0.152 RESID 109 (A): H 7.855 7.855 7.953 -0.098 RESID 110 (L): N 116.183 116.183 118.482 -2.299 RESID 110 (L): HA 4.125 4.125 4.085 0.040 RESID 110 (L): CA 57.432 57.432 57.712 -0.280 RESID 110 (L): CB 42.632 42.632 42.196 0.436 RESID 110 (L): H 7.933 7.933 7.519 0.414 RESID 111 (L): CA 55.610 55.610 54.547 1.063 RESID 111 (L): CB 42.892 42.892 41.794 1.098 RESID 112 (G): N 109.198 109.198 108.785 0.413 RESID 112 (G): CA 46.067 46.067 46.773 -0.706 RESID 112 (G): H 7.928 7.928 8.012 -0.084 RESID 113 (A): N 124.374 124.374 122.041 2.333 RESID 113 (A): HA 4.263 4.263 4.652 -0.389 RESID 113 (A): CA 53.404 53.404 51.776 1.627 RESID 113 (A): CB 18.713 18.713 19.423 -0.710 RESID 113 (A): H 8.211 8.211 8.017 0.194 RESID 114 (R): N 117.947 117.947 118.315 -0.368 RESID 114 (R): HA 4.247 4.247 4.034 0.213 RESID 114 (R): CA 56.568 56.568 57.642 -1.074 RESID 114 (R): CB 30.389 30.389 29.704 0.685 RESID 114 (R): H 7.974 7.974 8.678 -0.704 RESID 115 (A): N 123.079 123.079 119.481 3.598 RESID 115 (A): HA 4.216 4.216 4.530 -0.314 RESID 115 (A): CA 52.783 52.783 51.456 1.327 RESID 115 (A): CB 18.915 18.915 20.717 -1.802 RESID 115 (A): H 7.969 7.969 7.873 0.096 RESID 116 (K): N 120.562 120.562 121.155 -0.593 RESID 116 (K): HA 4.239 4.239 4.044 0.195 RESID 116 (K): CA 57.421 57.421 58.533 -1.112 RESID 116 (K): CB 33.373 33.373 32.596 0.777 RESID 116 (K): H 8.310 8.310 8.725 -0.415 RESID 117 (E): N 121.115 121.115 118.545 2.570 RESID 117 (E): HA 4.259 4.259 4.371 -0.112 RESID 117 (E): CA 57.347 57.347 55.903 1.444 RESID 117 (E): CB 30.037 30.037 28.912 1.125 RESID 117 (E): H 8.646 8.646 8.641 0.005 RESID 118 (S): N 115.616 115.616 116.805 -1.189 RESID 118 (S): HA 4.322 4.322 4.198 0.124 RESID 118 (S): CA 59.082 59.082 61.368 -2.286 RESID 118 (S): CB 63.624 63.624 62.926 0.698 RESID 118 (S): H 8.346 8.346 7.880 0.466 RESID 119 (L): N 122.984 122.984 120.177 2.807 RESID 119 (L): HA 4.308 4.308 4.083 0.225 RESID 119 (L): CA 55.503 55.503 56.656 -1.153 RESID 119 (L): CB 42.261 42.261 42.580 -0.319 RESID 119 (L): H 7.970 7.970 7.940 0.030 RESID 120 (D): N 120.516 120.516 117.038 3.478 RESID 120 (D): HA 4.610 4.610 4.312 0.298 RESID 120 (D): CA 54.452 54.452 55.071 -0.619 RESID 120 (D): CB 41.020 41.020 41.176 -0.156 RESID 120 (D): H 8.149 8.149 7.765 0.384 RESID 121 (L): N 122.598 122.598 120.222 2.376 RESID 121 (L): HA 4.275 4.275 4.034 0.241 RESID 121 (L): CA 56.021 56.021 55.696 0.325 RESID 121 (L): CB 42.054 42.054 42.660 -0.606 RESID 121 (L): H 8.111 8.111 8.247 -0.136 RESID 122 (R): N 119.425 119.425 120.630 -1.205 RESID 122 (R): HA 4.247 4.247 4.672 -0.425 RESID 122 (R): CA 56.615 56.615 54.798 1.817 RESID 122 (R): CB 30.436 30.436 30.409 0.027 RESID 122 (R): H 8.131 8.131 8.470 -0.339 RESID 123 (A): CA 53.144 53.144 52.027 1.117 RESID 123 (A): CB 19.123 19.123 19.704 -0.581 RESID 124 (H): N 117.075 117.075 117.387 -0.312 RESID 124 (H): CA 56.097 56.097 56.190 -0.093 RESID 124 (H): CB 30.425 30.425 29.823 0.602 RESID 124 (H): H 8.185 8.185 7.727 0.458 RESID 125 (L): HA 4.354 4.354 4.552 -0.198 RESID 125 (L): CA 55.257 55.257 53.549 1.708 RESID 125 (L): CB 42.301 42.301 44.381 -2.080 N HA C CA CB H RESID -7 (G): -4.817 ----- ----- -0.328 ----- 0.036 RESID 0 (D): -4.338 -0.068 ----- 0.403 -1.208 -0.191 RESID 1 (M): -2.293 0.296 ----- -1.708 -0.415 -0.124 RESID 2 (D): -0.478 0.220 ----- -1.230 0.679 ----- RESID 3 (D): -0.177 0.115 ----- -0.334 0.293 0.610 RESID 4 (I): 1.379 0.268 ----- -1.095 0.148 0.706 RESID 5 (Y): 3.843 0.143 ----- 1.137 0.555 1.260 RESID 6 (K): -0.735 0.064 ----- -0.234 0.080 0.192 RESID 7 (A): -0.305 0.014 ----- -0.318 0.035 -0.186 RESID 8 (A): -2.058 0.078 ----- -0.503 0.185 -0.179 RESID 9 (V): 0.768 -0.270 ----- 0.719 0.358 0.069 RESID 10 (E): -3.733 -0.017 ----- -0.490 -0.165 -0.453 RESID 11 (Q): -2.100 -0.076 ----- 0.858 0.508 -0.596 RESID 12 (L): 2.132 0.399 ----- -1.617 1.389 0.106 RESID 13 (T): 3.343 -0.162 ----- 0.756 -0.507 0.902 RESID 14 (E): 0.606 -0.111 ----- -0.323 -0.041 0.062 RESID 15 (E): -2.259 -0.009 ----- 1.010 0.109 0.082 RESID 16 (Q): -0.013 -0.360 ----- 0.109 0.999 0.276 RESID 17 (K): -0.245 -0.109 ----- 2.540 0.062 0.744 RESID 18 (N): -1.420 0.058 ----- -0.309 -0.467 0.458 RESID 19 (E): 3.404 0.101 ----- 0.124 -0.025 0.182 RESID 20 (F): -4.854 0.739 ----- -0.585 -0.987 -0.072 RESID 21 (K): 3.747 0.182 ----- -0.466 -0.260 0.228 RESID 22 (A): 0.394 0.087 ----- ----- -0.550 0.291 RESID 23 (A): -1.567 0.046 ----- 0.546 0.827 0.180 RESID 24 (F): 3.271 -0.314 ----- 1.556 1.065 1.183 RESID 25 (D): -2.479 -0.139 ----- -0.448 -0.629 0.621 RESID 26 (I): 4.967 -0.213 ----- -0.400 -0.612 -0.243 RESID 27 (F): 3.651 ----- ----- -1.003 1.015 0.423 RESID 28 (V): -6.660 0.074 ----- -2.091 -0.387 -0.422 RESID 29 (L): 2.905 -0.074 ----- 2.273 0.266 0.126 RESID 30 (G): 1.466 ----- ----- 0.421 ----- 0.622 RESID 31 (A): 1.762 -0.162 ----- 1.280 -0.140 0.745 RESID 32 (E): 0.348 0.032 ----- 0.146 0.254 0.186 RESID 33 (D): -2.824 0.254 ----- -1.644 0.360 -0.133 RESID 34 (G): 0.425 ----- ----- 1.162 ----- -1.112 RESID 35 (S): -0.734 0.098 ----- 1.118 0.975 0.168 RESID 36 (I): -2.874 -0.632 ----- 2.618 3.302 0.357 RESID 37 (S): 6.072 0.369 ----- 0.411 2.729 1.331 RESID 38 (T): -4.558 0.377 ----- 0.509 -0.410 0.125 RESID 39 (K): 1.748 0.054 ----- 0.078 -0.067 -0.133 RESID 40 (E): 0.367 0.267 ----- 1.614 1.210 -0.660 RESID 41 (L): -1.506 0.168 ----- 0.100 0.305 0.676 RESID 42 (G): -0.369 ----- ----- 1.131 ----- 0.126 RESID 43 (K): -1.973 0.007 ----- 1.087 0.230 -0.654 RESID 44 (V): -0.052 -0.032 ----- 0.345 0.649 0.041 RESID 45 (M): -1.106 -0.012 ----- 0.600 -0.150 0.823 RESID 46 (R): -1.492 0.244 ----- 0.113 -0.476 -0.530 RESID 47 (M): 3.306 -0.080 ----- 0.621 0.087 -0.198 RESID 48 (L): -0.618 0.048 ----- -0.338 0.764 -0.097 RESID 49 (G): 1.612 ----- ----- 0.961 ----- 0.340 RESID 50 (Q): -2.100 0.046 ----- -1.304 0.055 0.041 RESID 51 (N): -2.955 0.088 ----- 1.153 0.283 0.053 RESID 52 (P): ----- 0.089 ----- ----- ----- ----- RESID 53 (T): -0.225 ----- ----- ----- ----- 0.812 RESID 54 (P): ----- -0.019 ----- 0.682 0.178 ----- RESID 55 (E): -0.540 -0.015 ----- 1.037 0.319 -0.213 RESID 56 (E): 1.000 -0.102 ----- 0.458 0.617 0.345 RESID 57 (L): -1.456 0.087 ----- -1.348 1.041 0.631 RESID 58 (Q): -0.223 -0.268 ----- -0.251 0.439 0.146 RESID 59 (E): -1.521 0.091 ----- 0.452 0.083 0.193 RESID 60 (M): -2.197 -0.102 ----- 1.903 2.056 -0.413 RESID 61 (I): -2.317 0.141 ----- -2.264 -0.431 -0.346 RESID 62 (D): -0.055 -0.029 ----- 0.402 0.279 0.733 RESID 63 (E): -3.242 0.006 ----- -0.003 0.173 -0.074 RESID 64 (V): -4.831 0.452 ----- -3.638 0.574 -0.863 RESID 65 (D): 2.430 0.119 ----- -1.965 -0.766 0.075 RESID 66 (E): 4.034 -0.088 ----- 0.472 0.327 -0.255 RESID 67 (D): -0.936 -0.123 ----- -1.509 -1.496 -0.117 RESID 68 (G): -0.181 ----- ----- 1.028 ----- -0.641 RESID 69 (S): 0.495 -0.059 ----- 1.650 0.548 0.794 RESID 70 (G): 6.119 ----- ----- 0.128 ----- 1.224 RESID 71 (T): -4.646 0.076 ----- -1.235 1.407 0.032 RESID 72 (V): 5.026 0.813 ----- 0.255 0.569 1.228 RESID 73 (D): 1.828 0.349 ----- -0.830 -0.603 0.108 RESID 74 (F): -1.639 -1.159 ----- -1.243 -0.661 -0.497 RESID 75 (D): -0.984 -0.479 ----- 0.091 -0.875 -1.455 RESID 76 (E): 0.201 -0.131 ----- -0.583 0.536 0.475 RESID 77 (F): 0.623 -0.493 ----- -0.580 0.734 -0.028 RESID 78 (L): 0.413 -0.814 ----- -0.184 0.358 0.579 RESID 79 (V): 1.672 -0.513 ----- 0.983 0.422 -0.439 RESID 80 (M): -2.035 -0.108 ----- -0.971 -1.173 -0.583 RESID 81 (M): ----- ----- ----- ----- ----- 0.481 RESID 86 (K): -4.578 0.284 ----- -1.959 0.249 -0.630 RESID 87 (D): 1.720 0.245 ----- -2.041 1.170 0.305 RESID 88 (D): 3.526 0.350 ----- -2.340 0.850 -0.078 RESID 89 (S): 1.498 0.107 ----- -0.995 0.371 0.350 RESID 90 (E): -1.042 0.106 ----- -0.394 -0.269 0.483 RESID 91 (N): 2.074 0.307 ----- -0.341 2.010 0.280 RESID 95 (Q): ----- -0.296 ----- -1.138 0.847 ----- RESID 96 (G): 3.252 ----- ----- 1.594 ----- -0.533 RESID 97 (R): 2.516 0.736 ----- -1.917 3.241 -0.134 RESID 99 (V): ----- 0.205 ----- -0.717 0.972 ----- RESID 100 (R): 1.564 0.676 ----- -3.037 ----- 0.491 RESID 102 (S): ----- -0.106 ----- -1.574 1.386 ----- RESID 103 (A): -1.976 0.059 ----- 0.541 -0.330 0.228 RESID 104 (D): -4.091 -0.025 ----- -0.020 0.950 0.081 RESID 105 (A): 0.286 -0.077 ----- 0.186 -0.066 -0.154 RESID 106 (M): 0.784 -0.001 ----- 0.243 0.911 0.531 RESID 107 (M): -0.952 0.372 ----- -1.476 -0.861 0.672 RESID 108 (Q): -2.050 -0.022 ----- 0.273 0.372 0.357 RESID 109 (A): -0.111 0.085 ----- -0.128 0.152 -0.098 RESID 110 (L): -2.299 0.040 ----- -0.280 0.436 0.414 RESID 111 (L): ----- ----- ----- 1.063 1.098 ----- RESID 112 (G): 0.413 ----- ----- -0.706 ----- -0.084 RESID 113 (A): 2.333 -0.389 ----- 1.627 -0.710 0.194 RESID 114 (R): -0.368 0.213 ----- -1.074 0.685 -0.704 RESID 115 (A): 3.598 -0.314 ----- 1.327 -1.802 0.096 RESID 116 (K): -0.593 0.195 ----- -1.112 0.777 -0.415 RESID 117 (E): 2.570 -0.112 ----- 1.444 1.125 0.005 RESID 118 (S): -1.189 0.124 ----- -2.286 0.698 0.466 RESID 119 (L): 2.807 0.225 ----- -1.153 -0.319 0.030 RESID 120 (D): 3.478 0.298 ----- -0.619 -0.156 0.384 RESID 121 (L): 2.376 0.241 ----- 0.325 -0.606 -0.136 RESID 122 (R): -1.205 -0.425 ----- 1.817 0.027 -0.339 RESID 123 (A): ----- ----- ----- 1.117 -0.581 ----- RESID 124 (H): -0.312 ----- ----- -0.093 0.602 0.458 RESID 125 (L): ----- -0.198 ----- 1.708 -2.080 ----- DATA CS_STAT_INFO N RMS: 2.586 ppm Count: 114 Average Difference: 0.149 +/- 2.594 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 126 Average Difference: -0.049 +/- 0.290 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: 1.194 ppm Count: 120 Average Difference: 0.081 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 0.931 ppm Count: 110 Average Difference: -0.206 +/- 0.912 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 115 Average Difference: -0.116 +/- 0.489 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID -9 (H): CB 30.577 30.577 31.920 -1.343 RESID -7 (G): N 108.818 108.818 107.903 0.915 RESID -7 (G): CA 45.184 45.184 45.020 0.164 RESID -7 (G): H 8.330 8.330 8.447 -0.117 RESID 0 (D): N 115.716 115.716 116.448 -0.732 RESID 0 (D): HA 4.488 4.488 4.604 -0.116 RESID 0 (D): CA 58.683 58.683 58.041 0.641 RESID 0 (D): CB 63.996 63.996 63.682 0.314 RESID 0 (D): H 8.155 8.155 8.417 -0.262 RESID 1 (M): N 121.815 121.815 126.434 -4.619 RESID 1 (M): HA 4.450 4.450 4.507 -0.057 RESID 1 (M): CA 55.996 55.996 55.396 0.600 RESID 1 (M): CB 32.334 32.334 33.340 -1.006 RESID 1 (M): H 8.553 8.553 8.832 -0.279 RESID 2 (D): N 119.828 119.828 125.571 -5.743 RESID 2 (D): HA 4.481 4.481 4.364 0.117 RESID 2 (D): CA 56.123 56.123 56.920 -0.797 RESID 2 (D): CB 41.111 41.111 41.014 0.097 RESID 3 (D): N 119.912 119.912 120.017 -0.105 RESID 3 (D): HA 4.476 4.476 4.418 0.058 RESID 3 (D): CA 56.220 56.220 56.668 -0.448 RESID 3 (D): CB 40.942 40.942 40.543 0.399 RESID 3 (D): H 8.098 8.098 8.560 -0.462 RESID 4 (I): N 120.617 120.617 120.332 0.285 RESID 4 (I): HA 3.847 3.847 3.699 0.148 RESID 4 (I): CA 63.837 63.837 63.645 0.192 RESID 4 (I): CB 37.788 37.788 38.040 -0.252 RESID 4 (I): H 7.897 7.897 7.459 0.438 RESID 5 (Y): N 121.116 121.116 119.991 1.125 RESID 5 (Y): HA 4.308 4.308 4.013 0.295 RESID 5 (Y): CA 60.251 60.251 61.928 -1.677 RESID 5 (Y): CB 37.589 37.589 38.615 -1.026 RESID 5 (Y): H 7.961 7.961 8.110 -0.149 RESID 6 (K): N 120.005 120.005 117.232 2.773 RESID 6 (K): HA 3.923 3.923 4.251 -0.328 RESID 6 (K): CA 59.544 59.544 57.445 2.099 RESID 6 (K): CB 32.355 32.355 33.140 -0.785 RESID 6 (K): H 8.008 8.008 7.979 0.029 RESID 7 (A): N 120.589 120.589 123.242 -2.653 RESID 7 (A): HA 4.154 4.154 4.202 -0.048 RESID 7 (A): CA 54.517 54.517 54.870 -0.353 RESID 7 (A): CB 18.086 18.086 18.452 -0.366 RESID 7 (A): H 7.816 7.816 8.612 -0.796 RESID 8 (A): N 120.065 120.065 121.501 -1.436 RESID 8 (A): HA 4.154 4.154 4.009 0.145 RESID 8 (A): CA 54.698 54.698 55.042 -0.344 RESID 8 (A): CB 18.483 18.483 17.917 0.566 RESID 8 (A): H 7.622 7.622 7.580 0.042 RESID 9 (V): N 118.101 118.101 117.219 0.882 RESID 9 (V): HA 3.559 3.559 3.699 -0.140 RESID 9 (V): CA 66.034 66.034 65.637 0.397 RESID 9 (V): CB 31.682 31.682 31.429 0.253 RESID 9 (V): H 7.974 7.974 7.397 0.577 RESID 10 (E): N 118.217 118.217 120.548 -2.331 RESID 10 (E): HA 4.127 4.127 3.965 0.162 RESID 10 (E): CA 58.269 58.269 59.060 -0.791 RESID 10 (E): CB 29.564 29.564 29.521 0.043 RESID 10 (E): H 7.682 7.682 8.014 -0.332 RESID 11 (Q): N 114.903 114.903 114.949 -0.046 RESID 11 (Q): HA 4.323 4.323 4.123 0.200 RESID 11 (Q): CA 55.652 55.652 56.864 -1.212 RESID 11 (Q): CB 29.447 29.447 29.200 0.247 RESID 11 (Q): H 7.404 7.404 7.521 -0.117 RESID 12 (L): N 120.467 120.467 121.088 -0.621 RESID 12 (L): HA 4.582 4.582 4.507 0.075 RESID 12 (L): CA 54.997 54.997 53.991 1.006 RESID 12 (L): CB 43.566 43.566 42.874 0.692 RESID 12 (L): H 7.354 7.354 7.744 -0.390 RESID 13 (T): N 113.431 113.431 113.626 -0.195 RESID 13 (T): HA 4.462 4.462 4.496 -0.034 RESID 13 (T): CA 60.759 60.759 59.966 0.793 RESID 13 (T): CB 71.101 71.101 70.713 0.388 RESID 13 (T): H 8.844 8.844 8.216 0.628 RESID 14 (E): N 121.790 121.790 121.368 0.422 RESID 14 (E): HA 3.963 3.963 4.056 -0.093 RESID 14 (E): CA 59.874 59.874 60.523 -0.649 RESID 14 (E): CB 29.318 29.318 29.281 0.037 RESID 14 (E): H 9.013 9.013 8.892 0.121 RESID 15 (E): N 117.495 117.495 118.561 -1.066 RESID 15 (E): HA 4.060 4.060 4.204 -0.144 RESID 15 (E): CA 60.332 60.332 59.166 1.166 RESID 15 (E): CB 29.176 29.176 29.255 -0.079 RESID 15 (E): H 8.653 8.653 8.566 0.087 RESID 16 (Q): N 119.205 119.205 119.474 -0.269 RESID 16 (Q): HA 3.857 3.857 4.167 -0.310 RESID 16 (Q): CA 58.948 58.948 58.459 0.489 RESID 16 (Q): CB 29.731 29.731 28.385 1.346 RESID 16 (Q): H 7.839 7.839 7.689 0.150 RESID 17 (K): N 119.027 119.027 119.386 -0.359 RESID 17 (K): HA 4.024 4.024 3.718 0.306 RESID 17 (K): CA 61.688 61.688 59.510 2.178 RESID 17 (K): CB 32.056 32.056 32.011 0.045 RESID 17 (K): H 8.539 8.539 7.927 0.612 RESID 18 (N): N 117.428 117.428 118.258 -0.830 RESID 18 (N): HA 4.562 4.562 4.356 0.206 RESID 18 (N): CA 56.173 56.173 56.424 -0.251 RESID 18 (N): CB 37.804 37.804 38.338 -0.534 RESID 18 (N): H 8.552 8.552 7.892 0.660 RESID 19 (E): N 123.611 123.611 120.026 3.585 RESID 19 (E): HA 4.205 4.205 4.017 0.188 RESID 19 (E): CA 59.798 59.798 59.077 0.721 RESID 19 (E): CB 29.406 29.406 29.648 -0.242 RESID 19 (E): H 8.012 8.012 7.597 0.415 RESID 20 (F): N 117.357 117.357 119.112 -1.755 RESID 20 (F): HA 4.854 4.854 4.290 0.564 RESID 20 (F): CA 60.733 60.733 60.559 0.174 RESID 20 (F): CB 38.322 38.322 38.692 -0.370 RESID 20 (F): H 8.320 8.320 8.043 0.277 RESID 21 (K): N 122.064 122.064 120.705 1.359 RESID 21 (K): HA 4.025 4.025 3.853 0.172 RESID 21 (K): CA 58.674 58.674 58.691 -0.017 RESID 21 (K): CB 31.684 31.684 31.613 0.071 RESID 21 (K): H 8.864 8.864 7.972 0.892 RESID 22 (A): N 121.827 121.827 120.867 0.960 RESID 22 (A): HA 4.213 4.213 4.107 0.106 RESID 22 (A): CB 17.731 17.731 17.954 -0.223 RESID 22 (A): H 8.009 8.009 7.558 0.451 RESID 23 (A): N 119.945 119.945 121.341 -1.396 RESID 23 (A): HA 4.129 4.129 4.182 -0.053 RESID 23 (A): CA 55.339 55.339 54.888 0.451 RESID 23 (A): CB 18.986 18.986 18.248 0.738 RESID 23 (A): H 8.178 8.178 7.908 0.270 RESID 24 (F): N 121.275 121.275 119.306 1.969 RESID 24 (F): HA 3.538 3.538 4.093 -0.555 RESID 24 (F): CA 62.413 62.413 61.055 1.358 RESID 24 (F): CB 39.741 39.741 39.238 0.503 RESID 24 (F): H 8.925 8.925 7.661 1.264 RESID 25 (D): N 117.407 117.407 119.708 -2.301 RESID 25 (D): HA 4.264 4.264 4.122 0.142 RESID 25 (D): CA 57.014 57.014 57.827 -0.813 RESID 25 (D): CB 39.897 39.897 40.758 -0.861 RESID 25 (D): H 8.714 8.714 8.165 0.549 RESID 26 (I): N 119.320 119.320 119.631 -0.311 RESID 26 (I): HA 3.817 3.817 3.676 0.141 RESID 26 (I): CA 63.414 63.414 64.968 -1.554 RESID 26 (I): CB 37.442 37.442 38.042 -0.600 RESID 26 (I): H 7.337 7.337 7.636 -0.299 RESID 27 (F): N 123.734 123.734 117.261 6.473 RESID 27 (F): CA 60.576 60.576 60.911 -0.335 RESID 27 (F): CB 40.618 40.618 38.926 1.692 RESID 27 (F): H 8.139 8.139 7.956 0.183 RESID 28 (V): N 105.007 105.007 116.683 -11.676 RESID 28 (V): HA 4.083 4.083 3.745 0.338 RESID 28 (V): CA 61.156 61.156 63.959 -2.803 RESID 28 (V): CB 31.392 31.392 31.518 -0.126 RESID 28 (V): H 7.505 7.505 7.681 -0.176 RESID 29 (L): N 126.175 126.175 121.167 5.008 RESID 29 (L): HA 4.095 4.095 4.065 0.030 RESID 29 (L): CA 57.496 57.496 56.651 0.845 RESID 29 (L): CB 41.575 41.575 41.153 0.422 RESID 29 (L): H 7.274 7.274 7.561 -0.287 RESID 30 (G): N 113.173 113.173 110.446 2.727 RESID 30 (G): CA 45.540 45.540 45.017 0.523 RESID 30 (G): H 8.950 8.950 8.428 0.522 RESID 31 (A): N 124.109 124.109 123.763 0.346 RESID 31 (A): HA 4.457 4.457 4.449 0.008 RESID 31 (A): CA 52.228 52.228 51.182 1.046 RESID 31 (A): CB 19.922 19.922 19.433 0.489 RESID 31 (A): H 8.131 8.131 7.685 0.446 RESID 32 (E): N 124.956 124.956 123.226 1.730 RESID 32 (E): HA 4.100 4.100 4.014 0.086 RESID 32 (E): CA 59.093 59.093 58.982 0.111 RESID 32 (E): CB 29.886 29.886 29.532 0.354 RESID 32 (E): H 9.204 9.204 9.023 0.181 RESID 33 (D): N 115.544 115.544 117.849 -2.305 RESID 33 (D): HA 4.765 4.765 4.500 0.265 RESID 33 (D): CA 53.071 53.071 55.144 -2.073 RESID 33 (D): CB 41.383 41.383 40.928 0.455 RESID 33 (D): H 8.156 8.156 8.362 -0.206 RESID 34 (G): N 105.580 105.580 106.334 -0.754 RESID 34 (G): CA 46.739 46.739 45.332 1.407 RESID 34 (G): H 7.582 7.582 7.622 -0.040 RESID 35 (S): N 113.292 113.292 114.392 -1.100 RESID 35 (S): HA 4.960 4.960 4.818 0.142 RESID 35 (S): CA 57.390 57.390 56.767 0.623 RESID 35 (S): CB 66.240 66.240 66.116 0.124 RESID 35 (S): H 7.584 7.584 7.622 -0.038 RESID 36 (I): N 119.513 119.513 122.703 -3.190 RESID 36 (I): HA 3.763 3.763 4.118 -0.355 RESID 36 (I): CA 63.288 63.288 63.018 0.270 RESID 36 (I): CB 39.605 39.605 37.821 1.784 RESID 36 (I): H 9.028 9.028 8.891 0.137 RESID 37 (S): N 126.146 126.146 121.038 5.108 RESID 37 (S): HA 5.198 5.198 4.873 0.325 RESID 37 (S): CA 57.010 57.010 56.530 0.480 RESID 37 (S): CB 67.563 67.563 65.193 2.370 RESID 37 (S): H 9.571 9.571 8.129 1.442 RESID 38 (T): N 111.059 111.059 117.305 -6.246 RESID 38 (T): HA 4.514 4.514 4.043 0.471 RESID 38 (T): CA 66.653 66.653 66.299 0.354 RESID 38 (T): CB 68.362 68.362 68.656 -0.294 RESID 38 (T): H 8.794 8.794 8.796 -0.002 RESID 39 (K): N 123.369 123.369 122.453 0.916 RESID 39 (K): HA 4.056 4.056 3.985 0.071 RESID 39 (K): CA 59.766 59.766 60.002 -0.236 RESID 39 (K): CB 32.203 32.203 31.936 0.267 RESID 39 (K): H 8.044 8.044 8.446 -0.402 RESID 40 (E): N 119.970 119.970 119.234 0.736 RESID 40 (E): HA 4.174 4.174 4.106 0.068 RESID 40 (E): CA 61.272 61.272 59.066 2.206 RESID 40 (E): CB 30.192 30.192 29.110 1.082 RESID 40 (E): H 7.714 7.714 8.334 -0.620 RESID 41 (L): N 119.088 119.088 121.099 -2.011 RESID 41 (L): HA 4.249 4.249 4.151 0.098 RESID 41 (L): CA 57.871 57.871 57.773 0.098 RESID 41 (L): CB 42.236 42.236 41.743 0.493 RESID 41 (L): H 8.375 8.375 8.729 -0.354 RESID 42 (G): N 106.311 106.311 106.540 -0.229 RESID 42 (G): CA 48.231 48.231 47.255 0.976 RESID 42 (G): H 8.581 8.581 8.680 -0.099 RESID 43 (K): N 120.717 120.717 122.605 -1.888 RESID 43 (K): HA 3.971 3.971 3.961 0.010 RESID 43 (K): CA 60.040 60.040 59.475 0.565 RESID 43 (K): CB 32.393 32.393 32.367 0.027 RESID 43 (K): H 7.293 7.293 7.543 -0.250 RESID 44 (V): N 119.884 119.884 120.597 -0.713 RESID 44 (V): HA 3.641 3.641 3.744 -0.103 RESID 44 (V): CA 66.444 66.444 66.222 0.223 RESID 44 (V): CB 32.056 32.056 31.916 0.140 RESID 44 (V): H 7.560 7.560 7.683 -0.123 RESID 45 (M): N 117.256 117.256 118.365 -1.109 RESID 45 (M): HA 4.179 4.179 4.146 0.033 RESID 45 (M): CA 57.934 57.934 57.949 -0.015 RESID 45 (M): CB 31.407 31.407 31.406 0.001 RESID 45 (M): H 8.575 8.575 7.944 0.631 RESID 46 (R): N 118.652 118.652 119.940 -1.288 RESID 46 (R): HA 4.594 4.594 4.514 0.080 RESID 46 (R): CA 59.423 59.423 58.785 0.638 RESID 46 (R): CB 29.860 29.860 29.806 0.054 RESID 46 (R): H 8.080 8.080 8.212 -0.132 RESID 47 (M): N 122.632 122.632 118.525 4.107 RESID 47 (M): HA 4.179 4.179 4.159 0.020 RESID 47 (M): CA 59.178 59.178 58.841 0.337 RESID 47 (M): CB 32.669 32.669 32.611 0.058 RESID 47 (M): H 7.864 7.864 7.755 0.109 RESID 48 (L): N 117.884 117.884 116.965 0.919 RESID 48 (L): HA 4.362 4.362 4.297 0.065 RESID 48 (L): CA 54.538 54.538 55.192 -0.654 RESID 48 (L): CB 41.818 41.818 42.202 -0.384 RESID 48 (L): H 7.485 7.485 7.769 -0.284 RESID 49 (G): N 107.912 107.912 106.237 1.675 RESID 49 (G): CA 45.963 45.963 44.700 1.263 RESID 49 (G): H 7.884 7.884 7.583 0.301 RESID 50 (Q): N 117.606 117.606 120.562 -2.956 RESID 50 (Q): HA 4.501 4.501 4.516 -0.015 RESID 50 (Q): CA 53.392 53.392 53.879 -0.487 RESID 50 (Q): CB 30.773 30.773 30.802 -0.029 RESID 50 (Q): H 8.096 8.096 8.196 -0.100 RESID 51 (N): N 116.663 116.663 123.755 -7.092 RESID 51 (N): HA 5.122 5.122 5.107 0.015 RESID 51 (N): CA 51.230 51.230 50.593 0.637 RESID 51 (N): CB 39.146 39.146 38.415 0.731 RESID 51 (N): H 8.693 8.693 8.573 0.120 RESID 52 (P): HA 4.689 4.689 4.516 0.173 RESID 53 (T): N 113.865 113.865 113.114 0.751 RESID 53 (T): H 8.985 8.985 7.944 1.041 RESID 54 (P): HA 4.186 4.186 4.072 0.114 RESID 54 (P): CA 66.262 66.262 65.882 0.380 RESID 54 (P): CB 31.890 31.890 31.641 0.249 RESID 55 (E): N 117.475 117.475 115.803 1.672 RESID 55 (E): HA 4.044 4.044 4.068 -0.024 RESID 55 (E): CA 60.615 60.615 59.435 1.180 RESID 55 (E): CB 28.735 28.735 28.646 0.089 RESID 55 (E): H 8.785 8.785 9.022 -0.237 RESID 56 (E): N 121.699 121.699 120.006 1.693 RESID 56 (E): HA 4.024 4.024 4.187 -0.163 RESID 56 (E): CA 59.255 59.255 58.367 0.888 RESID 56 (E): CB 30.096 30.096 29.358 0.738 RESID 56 (E): H 7.815 7.815 7.971 -0.156 RESID 57 (L): N 118.421 118.421 120.215 -1.794 RESID 57 (L): HA 4.013 4.013 3.955 0.058 RESID 57 (L): CA 56.562 56.562 58.181 -1.619 RESID 57 (L): CB 42.732 42.732 41.709 1.023 RESID 57 (L): H 8.246 8.246 8.358 -0.112 RESID 58 (Q): N 118.349 118.349 117.187 1.162 RESID 58 (Q): HA 3.697 3.697 3.999 -0.302 RESID 58 (Q): CA 58.337 58.337 58.740 -0.403 RESID 58 (Q): CB 28.568 28.568 28.168 0.400 RESID 58 (Q): H 8.003 8.003 7.938 0.065 RESID 59 (E): N 119.049 119.049 120.451 -1.402 RESID 59 (E): HA 4.097 4.097 4.056 0.041 RESID 59 (E): CA 59.641 59.641 58.871 0.770 RESID 59 (E): CB 29.621 29.621 29.325 0.296 RESID 59 (E): H 7.979 7.979 7.919 0.060 RESID 60 (M): N 117.492 117.492 120.537 -3.045 RESID 60 (M): HA 4.083 4.083 4.241 -0.158 RESID 60 (M): CA 59.764 59.764 57.708 2.056 RESID 60 (M): CB 34.533 34.533 32.471 2.062 RESID 60 (M): H 7.776 7.776 8.399 -0.623 RESID 61 (I): N 118.035 118.035 120.002 -1.967 RESID 61 (I): HA 3.717 3.717 3.637 0.080 RESID 61 (I): CA 63.113 63.113 65.422 -2.309 RESID 61 (I): CB 36.290 36.290 36.642 -0.352 RESID 61 (I): H 7.564 7.564 7.676 -0.112 RESID 62 (D): N 119.355 119.355 120.129 -0.774 RESID 62 (D): HA 4.347 4.347 4.354 -0.007 RESID 62 (D): CA 57.676 57.676 57.268 0.408 RESID 62 (D): CB 40.352 40.352 40.740 -0.388 RESID 62 (D): H 8.801 8.801 7.943 0.858 RESID 63 (E): N 116.439 116.439 118.705 -2.266 RESID 63 (E): HA 4.063 4.063 4.051 0.012 RESID 63 (E): CA 58.821 58.821 59.019 -0.198 RESID 63 (E): CB 30.124 30.124 30.050 0.074 RESID 63 (E): H 7.702 7.702 7.754 -0.052 RESID 64 (V): N 112.796 112.796 118.540 -5.744 RESID 64 (V): HA 4.194 4.194 3.821 0.373 RESID 64 (V): CA 61.611 61.611 66.136 -4.525 RESID 64 (V): CB 32.664 32.664 31.690 0.974 RESID 64 (V): H 7.151 7.151 8.200 -1.049 RESID 65 (D): N 121.138 121.138 119.125 2.013 RESID 65 (D): HA 4.510 4.510 4.645 -0.135 RESID 65 (D): CA 53.565 53.565 55.611 -2.046 RESID 65 (D): CB 41.017 41.017 40.373 0.643 RESID 65 (D): H 7.866 7.866 8.176 -0.310 RESID 66 (E): N 128.324 128.324 124.596 3.728 RESID 66 (E): HA 4.194 4.194 4.330 -0.136 RESID 66 (E): CA 58.452 58.452 57.751 0.701 RESID 66 (E): CB 31.113 31.113 30.304 0.809 RESID 66 (E): H 8.187 8.187 8.366 -0.179 RESID 67 (D): N 114.662 114.662 117.527 -2.865 RESID 67 (D): HA 4.690 4.690 4.671 0.019 RESID 67 (D): CA 52.760 52.760 53.130 -0.370 RESID 67 (D): CB 40.354 40.354 40.587 -0.233 RESID 67 (D): H 8.111 8.111 7.759 0.352 RESID 68 (G): N 109.084 109.084 107.959 1.125 RESID 68 (G): CA 47.136 47.136 45.861 1.275 RESID 68 (G): H 7.771 7.771 8.078 -0.307 RESID 69 (S): N 117.283 117.283 116.124 1.159 RESID 69 (S): HA 4.217 4.217 4.280 -0.063 RESID 69 (S): CA 60.270 60.270 59.670 0.600 RESID 69 (S): CB 64.648 64.648 63.861 0.787 RESID 69 (S): H 8.632 8.632 8.752 -0.120 RESID 70 (G): N 116.242 116.242 109.675 6.567 RESID 70 (G): CA 45.488 45.488 45.264 0.224 RESID 70 (G): H 10.710 10.710 9.025 1.685 RESID 71 (T): N 106.843 106.843 109.797 -2.954 RESID 71 (T): HA 4.941 4.941 4.998 -0.057 RESID 71 (T): CA 58.422 58.422 59.157 -0.735 RESID 71 (T): CB 73.822 73.822 72.739 1.083 RESID 71 (T): H 7.551 7.551 7.541 0.010 RESID 72 (V): N 127.231 127.231 122.388 4.843 RESID 72 (V): HA 5.074 5.074 4.275 0.799 RESID 72 (V): CA 61.797 61.797 62.031 -0.234 RESID 72 (V): CB 33.925 33.925 31.757 2.168 RESID 72 (V): H 9.690 9.690 8.043 1.647 RESID 73 (D): N 129.232 129.232 127.475 1.757 RESID 73 (D): HA 5.092 5.092 4.719 0.373 RESID 73 (D): CA 52.381 52.381 54.701 -2.320 RESID 73 (D): CB 42.040 42.040 43.402 -1.362 RESID 73 (D): H 8.828 8.828 8.064 0.764 RESID 74 (F): N 118.313 118.313 121.842 -3.529 RESID 74 (F): HA 3.281 3.281 4.297 -1.016 RESID 74 (F): CA 61.369 61.369 62.425 -1.056 RESID 74 (F): CB 38.590 38.590 39.500 -0.910 RESID 74 (F): H 8.496 8.496 8.711 -0.215 RESID 75 (D): N 117.592 117.592 118.885 -1.293 RESID 75 (D): HA 3.924 3.924 4.206 -0.282 RESID 75 (D): CA 57.857 57.857 58.104 -0.247 RESID 75 (D): CB 39.984 39.984 39.955 0.029 RESID 75 (D): H 7.708 7.708 8.842 -1.134 RESID 76 (E): N 120.100 120.100 119.895 0.205 RESID 76 (E): HA 3.919 3.919 3.963 -0.044 RESID 76 (E): CA 58.410 58.410 59.207 -0.797 RESID 76 (E): CB 30.227 30.227 29.431 0.796 RESID 76 (E): H 8.267 8.267 8.486 -0.219 RESID 77 (F): N 122.101 122.101 121.213 0.888 RESID 77 (F): HA 3.691 3.691 4.092 -0.401 RESID 77 (F): CA 60.916 60.916 60.713 0.203 RESID 77 (F): CB 40.070 40.070 38.919 1.151 RESID 77 (F): H 8.760 8.760 8.329 0.431 RESID 78 (L): N 120.110 120.110 118.902 1.208 RESID 78 (L): HA 3.227 3.227 3.002 0.225 RESID 78 (L): CA 58.115 58.115 57.577 0.538 RESID 78 (L): CB 41.610 41.610 41.383 0.228 RESID 78 (L): H 8.404 8.404 7.505 0.899 RESID 79 (V): N 116.259 116.259 119.077 -2.818 RESID 79 (V): HA 3.207 3.207 3.294 -0.087 RESID 79 (V): CA 66.629 66.629 66.319 0.311 RESID 79 (V): CB 31.437 31.437 31.076 0.361 RESID 79 (V): H 7.132 7.132 7.731 -0.599 RESID 80 (M): N 118.429 118.429 116.560 1.869 RESID 80 (M): HA 3.810 3.810 4.036 -0.226 RESID 80 (M): CA 57.828 57.828 57.568 0.260 RESID 80 (M): CB 31.114 31.114 31.647 -0.533 RESID 80 (M): H 7.191 7.191 7.779 -0.588 RESID 81 (M): H 8.104 8.104 7.280 0.824 RESID 86 (K): N 118.058 118.058 123.494 -5.436 RESID 86 (K): HA 4.300 4.300 4.015 0.285 RESID 86 (K): CA 57.398 57.398 59.414 -2.016 RESID 86 (K): CB 32.846 32.846 32.602 0.244 RESID 86 (K): H 7.750 7.750 8.235 -0.485 RESID 87 (D): N 120.199 120.199 118.711 1.488 RESID 87 (D): HA 4.658 4.658 4.437 0.221 RESID 87 (D): CA 55.117 55.117 57.059 -1.942 RESID 87 (D): CB 41.376 41.376 40.002 1.374 RESID 87 (D): H 8.102 8.102 8.381 -0.279 RESID 88 (D): N 121.497 121.497 119.669 1.828 RESID 88 (D): HA 4.690 4.690 4.507 0.183 RESID 88 (D): CA 54.666 54.666 56.428 -1.762 RESID 88 (D): CB 41.157 41.157 40.943 0.214 RESID 88 (D): H 8.363 8.363 8.154 0.209 RESID 89 (S): N 115.602 115.602 115.028 0.574 RESID 89 (S): HA 4.347 4.347 4.265 0.082 RESID 89 (S): CA 59.571 59.571 61.354 -1.783 RESID 89 (S): CB 63.999 63.999 63.469 0.530 RESID 89 (S): H 8.251 8.251 7.820 0.431 RESID 90 (E): N 121.265 121.265 120.023 1.242 RESID 90 (E): HA 4.230 4.230 4.219 0.011 RESID 90 (E): CA 57.052 57.052 58.160 -1.108 RESID 90 (E): CB 29.810 29.810 30.152 -0.342 RESID 90 (E): H 8.331 8.331 7.945 0.386 RESID 91 (N): N 118.544 118.544 118.656 -0.112 RESID 91 (N): HA 4.655 4.655 4.753 -0.098 RESID 91 (N): CA 53.461 53.461 52.150 1.311 RESID 91 (N): CB 39.208 39.208 37.391 1.817 RESID 91 (N): H 8.131 8.131 7.683 0.448 RESID 95 (Q): HA 3.993 3.993 4.115 -0.122 RESID 95 (Q): CA 56.411 56.411 56.574 -0.163 RESID 95 (Q): CB 29.282 29.282 26.576 2.706 RESID 96 (G): N 109.372 109.372 107.764 1.608 RESID 96 (G): CA 45.688 45.688 44.722 0.966 RESID 96 (G): H 8.110 8.110 8.015 0.095 RESID 97 (R): N 120.154 120.154 120.719 -0.565 RESID 97 (R): HA 4.467 4.467 4.481 -0.014 RESID 97 (R): CA 55.566 55.566 55.849 -0.283 RESID 97 (R): CB 31.505 31.505 31.033 0.472 RESID 97 (R): H 7.966 7.966 8.378 -0.412 RESID 99 (V): HA 4.142 4.142 4.315 -0.173 RESID 99 (V): CA 62.039 62.039 61.414 0.625 RESID 99 (V): CB 30.875 30.875 33.654 -2.779 RESID 100 (R): N 125.661 125.661 125.014 0.647 RESID 100 (R): HA 4.501 4.501 4.533 -0.032 RESID 100 (R): CA 55.557 55.557 55.820 -0.263 RESID 100 (R): H 8.379 8.379 8.456 -0.077 RESID 102 (S): HA 4.356 4.356 4.448 -0.092 RESID 102 (S): CA 57.361 57.361 57.711 -0.349 RESID 102 (S): CB 65.237 65.237 64.872 0.365 RESID 103 (A): N 125.468 125.468 125.916 -0.448 RESID 103 (A): HA 4.011 4.011 4.045 -0.034 RESID 103 (A): CA 55.985 55.985 54.780 1.205 RESID 103 (A): CB 18.593 18.593 18.140 0.453 RESID 103 (A): H 9.148 9.148 8.806 0.342 RESID 104 (D): N 115.217 115.217 118.891 -3.674 RESID 104 (D): HA 4.308 4.308 4.400 -0.092 RESID 104 (D): CA 57.307 57.307 57.260 0.048 RESID 104 (D): CB 40.978 40.978 40.539 0.439 RESID 104 (D): H 8.517 8.517 8.562 -0.045 RESID 105 (A): N 122.884 122.884 122.296 0.588 RESID 105 (A): HA 4.080 4.080 4.256 -0.176 RESID 105 (A): CA 55.104 55.104 54.847 0.257 RESID 105 (A): CB 18.337 18.337 18.647 -0.310 RESID 105 (A): H 7.953 7.953 7.550 0.403 RESID 106 (M): N 118.710 118.710 118.717 -0.007 RESID 106 (M): HA 3.987 3.987 4.234 -0.247 RESID 106 (M): CA 59.704 59.704 58.068 1.636 RESID 106 (M): CB 33.450 33.450 32.611 0.839 RESID 106 (M): H 8.186 8.186 7.669 0.517 RESID 107 (M): N 116.864 116.864 118.209 -1.345 RESID 107 (M): HA 4.446 4.446 4.153 0.293 RESID 107 (M): CA 57.649 57.649 59.067 -1.418 RESID 107 (M): CB 31.359 31.359 31.629 -0.270 RESID 107 (M): H 8.483 8.483 8.638 -0.155 RESID 108 (Q): N 117.959 117.959 118.460 -0.501 RESID 108 (Q): HA 4.009 4.009 4.005 0.004 RESID 108 (Q): CA 58.986 58.986 59.134 -0.148 RESID 108 (Q): CB 28.520 28.520 28.548 -0.028 RESID 108 (Q): H 8.359 8.359 8.567 -0.208 RESID 109 (A): N 121.657 121.657 123.062 -1.405 RESID 109 (A): HA 4.139 4.139 4.116 0.023 RESID 109 (A): CA 54.765 54.765 55.025 -0.260 RESID 109 (A): CB 18.439 18.439 18.338 0.101 RESID 109 (A): H 7.855 7.855 7.979 -0.124 RESID 110 (L): N 116.183 116.183 119.382 -3.199 RESID 110 (L): HA 4.125 4.125 4.097 0.028 RESID 110 (L): CA 57.432 57.432 58.058 -0.626 RESID 110 (L): CB 42.632 42.632 42.318 0.314 RESID 110 (L): H 7.933 7.933 8.077 -0.144 RESID 111 (L): CA 55.610 55.610 56.282 -0.672 RESID 111 (L): CB 42.892 42.892 41.716 1.176 RESID 112 (G): N 109.198 109.198 107.494 1.704 RESID 112 (G): CA 46.067 46.067 45.867 0.200 RESID 112 (G): H 7.928 7.928 8.548 -0.620 RESID 113 (A): N 124.374 124.374 123.406 0.968 RESID 113 (A): HA 4.263 4.263 3.911 0.352 RESID 113 (A): CA 53.404 53.404 52.846 0.558 RESID 113 (A): CB 18.713 18.713 17.923 0.790 RESID 113 (A): H 8.211 8.211 7.641 0.570 RESID 114 (R): N 117.947 117.947 113.369 4.578 RESID 114 (R): HA 4.247 4.247 3.891 0.356 RESID 114 (R): CA 56.568 56.568 56.437 0.131 RESID 114 (R): CB 30.389 30.389 27.538 2.851 RESID 114 (R): H 7.974 7.974 8.470 -0.496 RESID 115 (A): N 123.079 123.079 121.877 1.202 RESID 115 (A): HA 4.216 4.216 4.193 0.023 RESID 115 (A): CA 52.783 52.783 52.653 0.130 RESID 115 (A): CB 18.915 18.915 19.665 -0.750 RESID 115 (A): H 7.969 7.969 8.322 -0.353 RESID 116 (K): N 120.562 120.562 122.538 -1.976 RESID 116 (K): HA 4.239 4.239 4.047 0.192 RESID 116 (K): CA 57.421 57.421 57.217 0.204 RESID 116 (K): CB 33.373 33.373 32.558 0.815 RESID 116 (K): H 8.310 8.310 8.272 0.038 RESID 117 (E): N 121.115 121.115 116.559 4.556 RESID 117 (E): HA 4.259 4.259 4.122 0.137 RESID 117 (E): CA 57.347 57.347 57.125 0.222 RESID 117 (E): CB 30.037 30.037 28.130 1.907 RESID 117 (E): H 8.646 8.646 8.585 0.061 RESID 118 (S): N 115.616 115.616 113.639 1.977 RESID 118 (S): HA 4.322 4.322 4.234 0.088 RESID 118 (S): CA 59.082 59.082 60.026 -0.944 RESID 118 (S): CB 63.624 63.624 63.432 0.192 RESID 118 (S): H 8.346 8.346 8.246 0.100 RESID 119 (L): N 122.984 122.984 122.086 0.898 RESID 119 (L): HA 4.308 4.308 4.234 0.074 RESID 119 (L): CA 55.503 55.503 56.261 -0.758 RESID 119 (L): CB 42.261 42.261 42.321 -0.060 RESID 119 (L): H 7.970 7.970 7.739 0.231 RESID 120 (D): N 120.516 120.516 115.291 5.225 RESID 120 (D): HA 4.610 4.610 4.221 0.389 RESID 120 (D): CA 54.452 54.452 55.467 -1.015 RESID 120 (D): CB 41.020 41.020 40.426 0.594 RESID 120 (D): H 8.149 8.149 8.142 0.007 RESID 121 (L): N 122.598 122.598 123.011 -0.413 RESID 121 (L): HA 4.275 4.275 4.473 -0.198 RESID 121 (L): CA 56.021 56.021 54.449 1.572 RESID 121 (L): CB 42.054 42.054 43.038 -0.984 RESID 121 (L): H 8.111 8.111 8.356 -0.245 RESID 122 (R): N 119.425 119.425 126.382 -6.957 RESID 122 (R): HA 4.247 4.247 4.546 -0.299 RESID 122 (R): CA 56.615 56.615 54.928 1.687 RESID 122 (R): CB 30.436 30.436 30.335 0.101 RESID 122 (R): H 8.131 8.131 8.566 -0.435 RESID 123 (A): CA 53.144 53.144 53.672 -0.528 RESID 123 (A): CB 19.123 19.123 19.215 -0.092 RESID 124 (H): N 117.075 117.075 118.001 -0.926 RESID 124 (H): CA 56.097 56.097 54.915 1.182 RESID 124 (H): CB 30.425 30.425 30.245 0.180 RESID 124 (H): H 8.185 8.185 7.834 0.351 RESID 125 (L): HA 4.354 4.354 3.972 0.382 RESID 125 (L): CA 55.257 55.257 55.821 -0.564 RESID 125 (L): CB 42.301 42.301 42.763 -0.462 N HA C CA CB H RESID -7 (G): 0.915 ----- ----- 0.164 ----- -0.117 RESID 0 (D): -0.732 -0.116 ----- 0.641 0.314 -0.262 RESID 1 (M): -4.619 -0.057 ----- 0.600 -1.006 -0.279 RESID 2 (D): -5.743 0.117 ----- -0.797 0.097 ----- RESID 3 (D): -0.105 0.058 ----- -0.448 0.399 -0.462 RESID 4 (I): 0.285 0.148 ----- 0.192 -0.252 0.438 RESID 5 (Y): 1.125 0.295 ----- -1.677 -1.026 -0.149 RESID 6 (K): 2.773 -0.328 ----- 2.099 -0.785 0.029 RESID 7 (A): -2.653 -0.048 ----- -0.353 -0.366 -0.796 RESID 8 (A): -1.436 0.145 ----- -0.344 0.566 0.042 RESID 9 (V): 0.882 -0.140 ----- 0.397 0.253 0.577 RESID 10 (E): -2.331 0.162 ----- -0.791 0.043 -0.332 RESID 11 (Q): -0.046 0.200 ----- -1.212 0.247 -0.117 RESID 12 (L): -0.621 0.075 ----- 1.006 0.692 -0.390 RESID 13 (T): -0.195 -0.034 ----- 0.793 0.388 0.628 RESID 14 (E): 0.422 -0.093 ----- -0.649 0.037 0.121 RESID 15 (E): -1.066 -0.144 ----- 1.166 -0.079 0.087 RESID 16 (Q): -0.269 -0.310 ----- 0.489 1.346 0.150 RESID 17 (K): -0.359 0.306 ----- 2.178 0.045 0.612 RESID 18 (N): -0.830 0.206 ----- -0.251 -0.534 0.660 RESID 19 (E): 3.585 0.188 ----- 0.721 -0.242 0.415 RESID 20 (F): -1.755 0.564 ----- 0.174 -0.370 0.277 RESID 21 (K): 1.359 0.172 ----- -0.017 0.071 0.892 RESID 22 (A): 0.960 0.106 ----- ----- -0.223 0.451 RESID 23 (A): -1.396 -0.053 ----- 0.451 0.738 0.270 RESID 24 (F): 1.969 -0.555 ----- 1.358 0.503 1.264 RESID 25 (D): -2.301 0.142 ----- -0.813 -0.861 0.549 RESID 26 (I): -0.311 0.141 ----- -1.554 -0.600 -0.299 RESID 27 (F): 6.473 ----- ----- -0.335 1.692 0.183 RESID 28 (V): -11.676 0.338 ----- -2.803 -0.126 -0.176 RESID 29 (L): 5.008 0.030 ----- 0.845 0.422 -0.287 RESID 30 (G): 2.727 ----- ----- 0.523 ----- 0.522 RESID 31 (A): 0.346 0.008 ----- 1.046 0.489 0.446 RESID 32 (E): 1.730 0.086 ----- 0.111 0.354 0.181 RESID 33 (D): -2.305 0.265 ----- -2.073 0.455 -0.206 RESID 34 (G): -0.754 ----- ----- 1.407 ----- -0.040 RESID 35 (S): -1.100 0.142 ----- 0.623 0.124 -0.038 RESID 36 (I): -3.190 -0.355 ----- 0.270 1.784 0.137 RESID 37 (S): 5.108 0.325 ----- 0.480 2.370 1.442 RESID 38 (T): -6.246 0.471 ----- 0.354 -0.294 -0.002 RESID 39 (K): 0.916 0.071 ----- -0.236 0.267 -0.402 RESID 40 (E): 0.736 0.068 ----- 2.206 1.082 -0.620 RESID 41 (L): -2.011 0.098 ----- 0.098 0.493 -0.354 RESID 42 (G): -0.229 ----- ----- 0.976 ----- -0.099 RESID 43 (K): -1.888 0.010 ----- 0.565 0.027 -0.250 RESID 44 (V): -0.713 -0.103 ----- 0.223 0.140 -0.123 RESID 45 (M): -1.109 0.033 ----- -0.015 0.001 0.631 RESID 46 (R): -1.288 0.080 ----- 0.638 0.054 -0.132 RESID 47 (M): 4.107 0.020 ----- 0.337 0.058 0.109 RESID 48 (L): 0.919 0.065 ----- -0.654 -0.384 -0.284 RESID 49 (G): 1.675 ----- ----- 1.263 ----- 0.301 RESID 50 (Q): -2.956 -0.015 ----- -0.487 -0.029 -0.100 RESID 51 (N): -7.092 0.015 ----- 0.637 0.731 0.120 RESID 52 (P): ----- 0.173 ----- ----- ----- ----- RESID 53 (T): 0.751 ----- ----- ----- ----- 1.041 RESID 54 (P): ----- 0.114 ----- 0.380 0.249 ----- RESID 55 (E): 1.672 -0.024 ----- 1.180 0.089 -0.237 RESID 56 (E): 1.693 -0.163 ----- 0.888 0.738 -0.156 RESID 57 (L): -1.794 0.058 ----- -1.619 1.023 -0.112 RESID 58 (Q): 1.162 -0.302 ----- -0.403 0.400 0.065 RESID 59 (E): -1.402 0.041 ----- 0.770 0.296 0.060 RESID 60 (M): -3.045 -0.158 ----- 2.056 2.062 -0.623 RESID 61 (I): -1.967 0.080 ----- -2.309 -0.352 -0.112 RESID 62 (D): -0.774 -0.007 ----- 0.408 -0.388 0.858 RESID 63 (E): -2.266 0.012 ----- -0.198 0.074 -0.052 RESID 64 (V): -5.744 0.373 ----- -4.525 0.974 -1.049 RESID 65 (D): 2.013 -0.135 ----- -2.046 0.643 -0.310 RESID 66 (E): 3.728 -0.136 ----- 0.701 0.809 -0.179 RESID 67 (D): -2.865 0.019 ----- -0.370 -0.233 0.352 RESID 68 (G): 1.125 ----- ----- 1.275 ----- -0.307 RESID 69 (S): 1.159 -0.063 ----- 0.600 0.787 -0.120 RESID 70 (G): 6.567 ----- ----- 0.224 ----- 1.685 RESID 71 (T): -2.954 -0.057 ----- -0.735 1.083 0.010 RESID 72 (V): 4.843 0.799 ----- -0.234 2.168 1.647 RESID 73 (D): 1.757 0.373 ----- -2.320 -1.362 0.764 RESID 74 (F): -3.529 -1.016 ----- -1.056 -0.910 -0.215 RESID 75 (D): -1.293 -0.282 ----- -0.247 0.029 -1.134 RESID 76 (E): 0.205 -0.044 ----- -0.797 0.796 -0.219 RESID 77 (F): 0.888 -0.401 ----- 0.203 1.151 0.431 RESID 78 (L): 1.208 0.225 ----- 0.538 0.228 0.899 RESID 79 (V): -2.818 -0.087 ----- 0.311 0.361 -0.599 RESID 80 (M): 1.869 -0.226 ----- 0.260 -0.533 -0.588 RESID 81 (M): ----- ----- ----- ----- ----- 0.824 RESID 86 (K): -5.436 0.285 ----- -2.016 0.244 -0.485 RESID 87 (D): 1.488 0.221 ----- -1.942 1.374 -0.279 RESID 88 (D): 1.828 0.183 ----- -1.762 0.214 0.209 RESID 89 (S): 0.574 0.082 ----- -1.783 0.530 0.431 RESID 90 (E): 1.242 0.011 ----- -1.108 -0.342 0.386 RESID 91 (N): -0.112 -0.098 ----- 1.311 1.817 0.448 RESID 95 (Q): ----- -0.122 ----- -0.163 2.706 ----- RESID 96 (G): 1.608 ----- ----- 0.966 ----- 0.095 RESID 97 (R): -0.565 -0.014 ----- -0.283 0.472 -0.412 RESID 99 (V): ----- -0.173 ----- 0.625 -2.779 ----- RESID 100 (R): 0.647 -0.032 ----- -0.263 ----- -0.077 RESID 102 (S): ----- -0.092 ----- -0.349 0.365 ----- RESID 103 (A): -0.448 -0.034 ----- 1.205 0.453 0.342 RESID 104 (D): -3.674 -0.092 ----- 0.048 0.439 -0.045 RESID 105 (A): 0.588 -0.176 ----- 0.257 -0.310 0.403 RESID 106 (M): -0.007 -0.247 ----- 1.636 0.839 0.517 RESID 107 (M): -1.345 0.293 ----- -1.418 -0.270 -0.155 RESID 108 (Q): -0.501 0.004 ----- -0.148 -0.028 -0.208 RESID 109 (A): -1.405 0.023 ----- -0.260 0.101 -0.124 RESID 110 (L): -3.199 0.028 ----- -0.626 0.314 -0.144 RESID 111 (L): ----- ----- ----- -0.672 1.176 ----- RESID 112 (G): 1.704 ----- ----- 0.200 ----- -0.620 RESID 113 (A): 0.968 0.352 ----- 0.558 0.790 0.570 RESID 114 (R): 4.578 0.356 ----- 0.131 2.851 -0.496 RESID 115 (A): 1.202 0.023 ----- 0.130 -0.750 -0.353 RESID 116 (K): -1.976 0.192 ----- 0.204 0.815 0.038 RESID 117 (E): 4.556 0.137 ----- 0.222 1.907 0.061 RESID 118 (S): 1.977 0.088 ----- -0.944 0.192 0.100 RESID 119 (L): 0.898 0.074 ----- -0.758 -0.060 0.231 RESID 120 (D): 5.225 0.389 ----- -1.015 0.594 0.007 RESID 121 (L): -0.413 -0.198 ----- 1.572 -0.984 -0.245 RESID 122 (R): -6.957 -0.299 ----- 1.687 0.101 -0.435 RESID 123 (A): ----- ----- ----- -0.528 -0.092 ----- RESID 124 (H): -0.926 ----- ----- 1.182 0.180 0.351 RESID 125 (L): ----- 0.382 ----- -0.564 -0.462 ----- DATA CS_STAT_INFO N RMS: 2.816 ppm Count: 114 Average Difference: 0.181 +/- 2.822 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 126 Average Difference: -0.047 +/- 0.243 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: 1.106 ppm Count: 120 Average Difference: 0.017 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 0.876 ppm Count: 110 Average Difference: -0.280 +/- 0.834 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 115 Average Difference: -0.070 +/- 0.487 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID -9 (H): CB 30.577 30.577 32.245 -1.668 RESID -7 (G): N 108.818 108.818 106.289 2.529 RESID -7 (G): CA 45.184 45.184 44.439 0.745 RESID -7 (G): H 8.330 8.330 8.233 0.097 RESID 0 (D): N 115.716 115.716 115.573 0.143 RESID 0 (D): HA 4.488 4.488 4.597 -0.109 RESID 0 (D): CA 58.683 58.683 58.133 0.549 RESID 0 (D): CB 63.996 63.996 63.563 0.433 RESID 0 (D): H 8.155 8.155 8.182 -0.027 RESID 1 (M): N 121.815 121.815 122.177 -0.362 RESID 1 (M): HA 4.450 4.450 4.307 0.143 RESID 1 (M): CA 55.996 55.996 58.401 -2.405 RESID 1 (M): CB 32.334 32.334 32.524 -0.190 RESID 1 (M): H 8.553 8.553 8.254 0.299 RESID 2 (D): N 119.828 119.828 118.337 1.491 RESID 2 (D): HA 4.481 4.481 4.241 0.240 RESID 2 (D): CA 56.123 56.123 57.873 -1.750 RESID 2 (D): CB 41.111 41.111 39.921 1.190 RESID 3 (D): N 119.912 119.912 119.786 0.126 RESID 3 (D): HA 4.476 4.476 4.443 0.033 RESID 3 (D): CA 56.220 56.220 56.901 -0.681 RESID 3 (D): CB 40.942 40.942 40.503 0.439 RESID 3 (D): H 8.098 8.098 7.537 0.561 RESID 4 (I): N 120.617 120.617 120.145 0.472 RESID 4 (I): HA 3.847 3.847 3.643 0.204 RESID 4 (I): CA 63.837 63.837 65.209 -1.372 RESID 4 (I): CB 37.788 37.788 37.914 -0.126 RESID 4 (I): H 7.897 7.897 7.533 0.364 RESID 5 (Y): N 121.116 121.116 119.027 2.089 RESID 5 (Y): HA 4.308 4.308 4.060 0.248 RESID 5 (Y): CA 60.251 60.251 61.858 -1.607 RESID 5 (Y): CB 37.589 37.589 37.697 -0.108 RESID 5 (Y): H 7.961 7.961 7.997 -0.036 RESID 6 (K): N 120.005 120.005 120.106 -0.101 RESID 6 (K): HA 3.923 3.923 3.873 0.050 RESID 6 (K): CA 59.544 59.544 59.635 -0.090 RESID 6 (K): CB 32.355 32.355 32.413 -0.057 RESID 6 (K): H 8.008 8.008 8.581 -0.573 RESID 7 (A): N 120.589 120.589 121.223 -0.634 RESID 7 (A): HA 4.154 4.154 4.136 0.018 RESID 7 (A): CA 54.517 54.517 54.864 -0.347 RESID 7 (A): CB 18.086 18.086 18.324 -0.238 RESID 7 (A): H 7.816 7.816 8.311 -0.495 RESID 8 (A): N 120.065 120.065 121.780 -1.715 RESID 8 (A): HA 4.154 4.154 3.899 0.255 RESID 8 (A): CA 54.698 54.698 55.111 -0.413 RESID 8 (A): CB 18.483 18.483 18.434 0.049 RESID 8 (A): H 7.622 7.622 7.990 -0.368 RESID 9 (V): N 118.101 118.101 115.040 3.061 RESID 9 (V): HA 3.559 3.559 3.992 -0.433 RESID 9 (V): CA 66.034 66.034 65.380 0.653 RESID 9 (V): CB 31.682 31.682 31.358 0.324 RESID 9 (V): H 7.974 7.974 7.942 0.032 RESID 10 (E): N 118.217 118.217 119.849 -1.632 RESID 10 (E): HA 4.127 4.127 4.092 0.035 RESID 10 (E): CA 58.269 58.269 58.780 -0.511 RESID 10 (E): CB 29.564 29.564 30.016 -0.452 RESID 10 (E): H 7.682 7.682 8.166 -0.484 RESID 11 (Q): N 114.903 114.903 116.538 -1.635 RESID 11 (Q): HA 4.323 4.323 4.285 0.038 RESID 11 (Q): CA 55.652 55.652 57.189 -1.537 RESID 11 (Q): CB 29.447 29.447 30.698 -1.251 RESID 11 (Q): H 7.404 7.404 8.251 -0.847 RESID 12 (L): N 120.467 120.467 118.324 2.143 RESID 12 (L): HA 4.582 4.582 4.699 -0.117 RESID 12 (L): CA 54.997 54.997 53.351 1.646 RESID 12 (L): CB 43.566 43.566 44.816 -1.250 RESID 12 (L): H 7.354 7.354 8.055 -0.701 RESID 13 (T): N 113.431 113.431 110.413 3.018 RESID 13 (T): HA 4.462 4.462 4.665 -0.203 RESID 13 (T): CA 60.759 60.759 59.475 1.284 RESID 13 (T): CB 71.101 71.101 71.381 -0.280 RESID 13 (T): H 8.844 8.844 9.357 -0.513 RESID 14 (E): N 121.790 121.790 119.899 1.891 RESID 14 (E): HA 3.963 3.963 3.995 -0.032 RESID 14 (E): CA 59.874 59.874 59.821 0.053 RESID 14 (E): CB 29.318 29.318 29.267 0.051 RESID 14 (E): H 9.013 9.013 8.903 0.110 RESID 15 (E): N 117.495 117.495 118.088 -0.593 RESID 15 (E): HA 4.060 4.060 4.011 0.049 RESID 15 (E): CA 60.332 60.332 59.339 0.993 RESID 15 (E): CB 29.176 29.176 29.147 0.029 RESID 15 (E): H 8.653 8.653 7.834 0.819 RESID 16 (Q): N 119.205 119.205 118.531 0.674 RESID 16 (Q): HA 3.857 3.857 4.104 -0.247 RESID 16 (Q): CA 58.948 58.948 58.626 0.322 RESID 16 (Q): CB 29.731 29.731 27.976 1.756 RESID 16 (Q): H 7.839 7.839 7.827 0.012 RESID 17 (K): N 119.027 119.027 120.310 -1.283 RESID 17 (K): HA 4.024 4.024 3.734 0.290 RESID 17 (K): CA 61.688 61.688 58.940 2.748 RESID 17 (K): CB 32.056 32.056 32.016 0.040 RESID 17 (K): H 8.539 8.539 7.533 1.006 RESID 18 (N): N 117.428 117.428 117.333 0.095 RESID 18 (N): HA 4.562 4.562 4.518 0.044 RESID 18 (N): CA 56.173 56.173 55.957 0.216 RESID 18 (N): CB 37.804 37.804 38.057 -0.253 RESID 18 (N): H 8.552 8.552 8.300 0.252 RESID 19 (E): N 123.611 123.611 121.424 2.187 RESID 19 (E): HA 4.205 4.205 4.127 0.078 RESID 19 (E): CA 59.798 59.798 59.625 0.173 RESID 19 (E): CB 29.406 29.406 29.696 -0.290 RESID 19 (E): H 8.012 8.012 7.857 0.155 RESID 20 (F): N 117.357 117.357 118.759 -1.402 RESID 20 (F): HA 4.854 4.854 4.308 0.546 RESID 20 (F): CA 60.733 60.733 60.593 0.140 RESID 20 (F): CB 38.322 38.322 38.519 -0.197 RESID 20 (F): H 8.320 8.320 8.685 -0.365 RESID 21 (K): N 122.064 122.064 119.090 2.974 RESID 21 (K): HA 4.025 4.025 4.194 -0.169 RESID 21 (K): CA 58.674 58.674 59.411 -0.737 RESID 21 (K): CB 31.684 31.684 32.080 -0.396 RESID 21 (K): H 8.864 8.864 7.993 0.871 RESID 22 (A): N 121.827 121.827 121.312 0.515 RESID 22 (A): HA 4.213 4.213 4.216 -0.003 RESID 22 (A): CB 17.731 17.731 18.186 -0.455 RESID 22 (A): H 8.009 8.009 7.803 0.206 RESID 23 (A): N 119.945 119.945 121.641 -1.696 RESID 23 (A): HA 4.129 4.129 4.026 0.103 RESID 23 (A): CA 55.339 55.339 54.747 0.592 RESID 23 (A): CB 18.986 18.986 17.896 1.090 RESID 23 (A): H 8.178 8.178 8.115 0.063 RESID 24 (F): N 121.275 121.275 119.283 1.992 RESID 24 (F): HA 3.538 3.538 3.479 0.059 RESID 24 (F): CA 62.413 62.413 61.521 0.892 RESID 24 (F): CB 39.741 39.741 38.839 0.902 RESID 24 (F): H 8.925 8.925 7.998 0.927 RESID 25 (D): N 117.407 117.407 120.036 -2.629 RESID 25 (D): HA 4.264 4.264 4.283 -0.019 RESID 25 (D): CA 57.014 57.014 57.684 -0.670 RESID 25 (D): CB 39.897 39.897 40.778 -0.881 RESID 25 (D): H 8.714 8.714 7.927 0.787 RESID 26 (I): N 119.320 119.320 119.602 -0.282 RESID 26 (I): HA 3.817 3.817 3.752 0.065 RESID 26 (I): CA 63.414 63.414 64.504 -1.090 RESID 26 (I): CB 37.442 37.442 38.191 -0.749 RESID 26 (I): H 7.337 7.337 7.570 -0.233 RESID 27 (F): N 123.734 123.734 116.973 6.761 RESID 27 (F): CA 60.576 60.576 60.091 0.485 RESID 27 (F): CB 40.618 40.618 38.953 1.665 RESID 27 (F): H 8.139 8.139 8.009 0.130 RESID 28 (V): N 105.007 105.007 116.428 -11.421 RESID 28 (V): HA 4.083 4.083 3.555 0.528 RESID 28 (V): CA 61.156 61.156 63.473 -2.317 RESID 28 (V): CB 31.392 31.392 31.974 -0.582 RESID 28 (V): H 7.505 7.505 7.890 -0.385 RESID 29 (L): N 126.175 126.175 120.269 5.906 RESID 29 (L): HA 4.095 4.095 4.005 0.090 RESID 29 (L): CA 57.496 57.496 56.441 1.055 RESID 29 (L): CB 41.575 41.575 41.959 -0.384 RESID 29 (L): H 7.274 7.274 7.220 0.054 RESID 30 (G): N 113.173 113.173 110.586 2.587 RESID 30 (G): CA 45.540 45.540 44.970 0.570 RESID 30 (G): H 8.950 8.950 8.509 0.441 RESID 31 (A): N 124.109 124.109 124.001 0.108 RESID 31 (A): HA 4.457 4.457 4.566 -0.109 RESID 31 (A): CA 52.228 52.228 50.902 1.326 RESID 31 (A): CB 19.922 19.922 19.240 0.682 RESID 31 (A): H 8.131 8.131 7.795 0.336 RESID 32 (E): N 124.956 124.956 125.294 -0.338 RESID 32 (E): HA 4.100 4.100 4.010 0.090 RESID 32 (E): CA 59.093 59.093 58.712 0.381 RESID 32 (E): CB 29.886 29.886 29.482 0.404 RESID 32 (E): H 9.204 9.204 8.956 0.248 RESID 33 (D): N 115.544 115.544 117.024 -1.480 RESID 33 (D): HA 4.765 4.765 4.471 0.294 RESID 33 (D): CA 53.071 53.071 54.767 -1.696 RESID 33 (D): CB 41.383 41.383 40.671 0.712 RESID 33 (D): H 8.156 8.156 8.054 0.102 RESID 34 (G): N 105.580 105.580 106.968 -1.388 RESID 34 (G): CA 46.739 46.739 45.488 1.251 RESID 34 (G): H 7.582 7.582 7.910 -0.328 RESID 35 (S): N 113.292 113.292 112.926 0.366 RESID 35 (S): HA 4.960 4.960 4.874 0.086 RESID 35 (S): CA 57.390 57.390 55.968 1.421 RESID 35 (S): CB 66.240 66.240 66.254 -0.014 RESID 35 (S): H 7.584 7.584 7.481 0.103 RESID 36 (I): N 119.513 119.513 122.475 -2.962 RESID 36 (I): HA 3.763 3.763 4.051 -0.288 RESID 36 (I): CA 63.288 63.288 62.568 0.720 RESID 36 (I): CB 39.605 39.605 37.952 1.653 RESID 36 (I): H 9.028 9.028 8.280 0.748 RESID 37 (S): N 126.146 126.146 122.125 4.021 RESID 37 (S): HA 5.198 5.198 4.982 0.216 RESID 37 (S): CA 57.010 57.010 56.501 0.509 RESID 37 (S): CB 67.563 67.563 65.476 2.087 RESID 37 (S): H 9.571 9.571 9.126 0.445 RESID 38 (T): N 111.059 111.059 117.951 -6.892 RESID 38 (T): HA 4.514 4.514 3.997 0.517 RESID 38 (T): CA 66.653 66.653 67.360 -0.707 RESID 38 (T): CB 68.362 68.362 68.428 -0.066 RESID 38 (T): H 8.794 8.794 8.783 0.011 RESID 39 (K): N 123.369 123.369 120.972 2.397 RESID 39 (K): HA 4.056 4.056 3.907 0.149 RESID 39 (K): CA 59.766 59.766 59.697 0.069 RESID 39 (K): CB 32.203 32.203 32.289 -0.086 RESID 39 (K): H 8.044 8.044 7.590 0.454 RESID 40 (E): N 119.970 119.970 119.463 0.507 RESID 40 (E): HA 4.174 4.174 3.916 0.258 RESID 40 (E): CA 61.272 61.272 59.184 2.088 RESID 40 (E): CB 30.192 30.192 29.151 1.041 RESID 40 (E): H 7.714 7.714 7.860 -0.146 RESID 41 (L): N 119.088 119.088 120.801 -1.713 RESID 41 (L): HA 4.249 4.249 3.979 0.270 RESID 41 (L): CA 57.871 57.871 58.111 -0.240 RESID 41 (L): CB 42.236 42.236 41.895 0.341 RESID 41 (L): H 8.375 8.375 7.566 0.809 RESID 42 (G): N 106.311 106.311 106.406 -0.095 RESID 42 (G): CA 48.231 48.231 47.017 1.214 RESID 42 (G): H 8.581 8.581 8.663 -0.082 RESID 43 (K): N 120.717 120.717 122.802 -2.085 RESID 43 (K): HA 3.971 3.971 3.888 0.083 RESID 43 (K): CA 60.040 60.040 59.709 0.331 RESID 43 (K): CB 32.393 32.393 32.416 -0.023 RESID 43 (K): H 7.293 7.293 7.914 -0.621 RESID 44 (V): N 119.884 119.884 119.710 0.174 RESID 44 (V): HA 3.641 3.641 3.466 0.175 RESID 44 (V): CA 66.444 66.444 66.445 -0.001 RESID 44 (V): CB 32.056 32.056 31.694 0.362 RESID 44 (V): H 7.560 7.560 7.548 0.012 RESID 45 (M): N 117.256 117.256 117.675 -0.419 RESID 45 (M): HA 4.179 4.179 4.102 0.077 RESID 45 (M): CA 57.934 57.934 57.215 0.719 RESID 45 (M): CB 31.407 31.407 31.257 0.150 RESID 45 (M): H 8.575 8.575 7.621 0.954 RESID 46 (R): N 118.652 118.652 120.768 -2.116 RESID 46 (R): HA 4.594 4.594 4.241 0.353 RESID 46 (R): CA 59.423 59.423 59.039 0.384 RESID 46 (R): CB 29.860 29.860 29.952 -0.092 RESID 46 (R): H 8.080 8.080 8.472 -0.392 RESID 47 (M): N 122.632 122.632 119.524 3.108 RESID 47 (M): HA 4.179 4.179 4.207 -0.028 RESID 47 (M): CA 59.178 59.178 58.077 1.101 RESID 47 (M): CB 32.669 32.669 32.242 0.427 RESID 47 (M): H 7.864 7.864 7.759 0.105 RESID 48 (L): N 117.884 117.884 118.598 -0.714 RESID 48 (L): HA 4.362 4.362 4.177 0.185 RESID 48 (L): CA 54.538 54.538 55.673 -1.135 RESID 48 (L): CB 41.818 41.818 41.915 -0.097 RESID 48 (L): H 7.485 7.485 7.684 -0.199 RESID 49 (G): N 107.912 107.912 105.701 2.211 RESID 49 (G): CA 45.963 45.963 44.818 1.145 RESID 49 (G): H 7.884 7.884 7.683 0.201 RESID 50 (Q): N 117.606 117.606 120.888 -3.282 RESID 50 (Q): HA 4.501 4.501 4.502 -0.001 RESID 50 (Q): CA 53.392 53.392 54.534 -1.142 RESID 50 (Q): CB 30.773 30.773 30.516 0.257 RESID 50 (Q): H 8.096 8.096 7.853 0.243 RESID 51 (N): N 116.663 116.663 121.199 -4.536 RESID 51 (N): HA 5.122 5.122 5.029 0.093 RESID 51 (N): CA 51.230 51.230 50.426 0.804 RESID 51 (N): CB 39.146 39.146 38.011 1.135 RESID 51 (N): H 8.693 8.693 8.596 0.097 RESID 52 (P): HA 4.689 4.689 4.512 0.177 RESID 53 (T): N 113.865 113.865 111.772 2.093 RESID 53 (T): H 8.985 8.985 8.363 0.622 RESID 54 (P): HA 4.186 4.186 4.385 -0.199 RESID 54 (P): CA 66.262 66.262 64.715 1.547 RESID 54 (P): CB 31.890 31.890 31.914 -0.024 RESID 55 (E): N 117.475 117.475 118.423 -0.948 RESID 55 (E): HA 4.044 4.044 4.070 -0.026 RESID 55 (E): CA 60.615 60.615 60.153 0.462 RESID 55 (E): CB 28.735 28.735 29.123 -0.388 RESID 55 (E): H 8.785 8.785 8.999 -0.214 RESID 56 (E): N 121.699 121.699 118.317 3.382 RESID 56 (E): HA 4.024 4.024 4.196 -0.172 RESID 56 (E): CA 59.255 59.255 58.595 0.660 RESID 56 (E): CB 30.096 30.096 29.239 0.857 RESID 56 (E): H 7.815 7.815 7.841 -0.026 RESID 57 (L): N 118.421 118.421 120.916 -2.495 RESID 57 (L): HA 4.013 4.013 3.990 0.023 RESID 57 (L): CA 56.562 56.562 57.508 -0.946 RESID 57 (L): CB 42.732 42.732 41.611 1.121 RESID 57 (L): H 8.246 8.246 7.325 0.921 RESID 58 (Q): N 118.349 118.349 119.861 -1.512 RESID 58 (Q): HA 3.697 3.697 3.961 -0.264 RESID 58 (Q): CA 58.337 58.337 59.054 -0.717 RESID 58 (Q): CB 28.568 28.568 28.677 -0.109 RESID 58 (Q): H 8.003 8.003 8.721 -0.718 RESID 59 (E): N 119.049 119.049 120.474 -1.425 RESID 59 (E): HA 4.097 4.097 4.014 0.083 RESID 59 (E): CA 59.641 59.641 59.505 0.136 RESID 59 (E): CB 29.621 29.621 29.467 0.154 RESID 59 (E): H 7.979 7.979 7.758 0.221 RESID 60 (M): N 117.492 117.492 118.647 -1.155 RESID 60 (M): HA 4.083 4.083 4.190 -0.107 RESID 60 (M): CA 59.764 59.764 58.314 1.450 RESID 60 (M): CB 34.533 34.533 31.954 2.579 RESID 60 (M): H 7.776 7.776 7.777 -0.001 RESID 61 (I): N 118.035 118.035 120.753 -2.718 RESID 61 (I): HA 3.717 3.717 3.686 0.031 RESID 61 (I): CA 63.113 63.113 64.730 -1.617 RESID 61 (I): CB 36.290 36.290 36.323 -0.033 RESID 61 (I): H 7.564 7.564 7.925 -0.361 RESID 62 (D): N 119.355 119.355 121.329 -1.974 RESID 62 (D): HA 4.347 4.347 4.249 0.098 RESID 62 (D): CA 57.676 57.676 58.111 -0.435 RESID 62 (D): CB 40.352 40.352 40.710 -0.358 RESID 62 (D): H 8.801 8.801 8.309 0.492 RESID 63 (E): N 116.439 116.439 119.677 -3.238 RESID 63 (E): HA 4.063 4.063 4.074 -0.011 RESID 63 (E): CA 58.821 58.821 58.813 0.008 RESID 63 (E): CB 30.124 30.124 29.915 0.209 RESID 63 (E): H 7.702 7.702 8.032 -0.330 RESID 64 (V): N 112.796 112.796 117.094 -4.298 RESID 64 (V): HA 4.194 4.194 3.851 0.343 RESID 64 (V): CA 61.611 61.611 65.550 -3.939 RESID 64 (V): CB 32.664 32.664 31.915 0.749 RESID 64 (V): H 7.151 7.151 8.073 -0.922 RESID 65 (D): N 121.138 121.138 120.397 0.741 RESID 65 (D): HA 4.510 4.510 4.470 0.040 RESID 65 (D): CA 53.565 53.565 55.033 -1.468 RESID 65 (D): CB 41.017 41.017 41.862 -0.845 RESID 65 (D): H 7.866 7.866 8.009 -0.143 RESID 66 (E): N 128.324 128.324 125.993 2.331 RESID 66 (E): HA 4.194 4.194 4.138 0.056 RESID 66 (E): CA 58.452 58.452 59.140 -0.688 RESID 66 (E): CB 31.113 31.113 29.968 1.145 RESID 66 (E): H 8.187 8.187 8.859 -0.672 RESID 67 (D): N 114.662 114.662 114.459 0.203 RESID 67 (D): HA 4.690 4.690 4.671 0.019 RESID 67 (D): CA 52.760 52.760 53.332 -0.572 RESID 67 (D): CB 40.354 40.354 40.102 0.252 RESID 67 (D): H 8.111 8.111 8.418 -0.307 RESID 68 (G): N 109.084 109.084 107.618 1.466 RESID 68 (G): CA 47.136 47.136 46.177 0.959 RESID 68 (G): H 7.771 7.771 7.593 0.178 RESID 69 (S): N 117.283 117.283 116.216 1.067 RESID 69 (S): HA 4.217 4.217 4.181 0.036 RESID 69 (S): CA 60.270 60.270 60.123 0.147 RESID 69 (S): CB 64.648 64.648 63.731 0.917 RESID 69 (S): H 8.632 8.632 9.266 -0.634 RESID 70 (G): N 116.242 116.242 108.711 7.531 RESID 70 (G): CA 45.488 45.488 45.396 0.092 RESID 70 (G): H 10.710 10.710 8.371 2.339 RESID 71 (T): N 106.843 106.843 111.576 -4.733 RESID 71 (T): HA 4.941 4.941 4.621 0.320 RESID 71 (T): CA 58.422 58.422 59.892 -1.470 RESID 71 (T): CB 73.822 73.822 72.324 1.498 RESID 71 (T): H 7.551 7.551 7.480 0.071 RESID 72 (V): N 127.231 127.231 123.631 3.600 RESID 72 (V): HA 5.074 5.074 4.669 0.405 RESID 72 (V): CA 61.797 61.797 60.807 0.990 RESID 72 (V): CB 33.925 33.925 31.654 2.271 RESID 72 (V): H 9.690 9.690 8.184 1.506 RESID 73 (D): N 129.232 129.232 127.548 1.684 RESID 73 (D): HA 5.092 5.092 4.828 0.264 RESID 73 (D): CA 52.381 52.381 54.329 -1.948 RESID 73 (D): CB 42.040 42.040 42.684 -0.644 RESID 73 (D): H 8.828 8.828 9.331 -0.503 RESID 74 (F): N 118.313 118.313 121.418 -3.105 RESID 74 (F): HA 3.281 3.281 4.179 -0.898 RESID 74 (F): CA 61.369 61.369 62.520 -1.151 RESID 74 (F): CB 38.590 38.590 38.935 -0.345 RESID 74 (F): H 8.496 8.496 8.742 -0.246 RESID 75 (D): N 117.592 117.592 118.671 -1.079 RESID 75 (D): HA 3.924 3.924 4.560 -0.636 RESID 75 (D): CA 57.857 57.857 58.300 -0.443 RESID 75 (D): CB 39.984 39.984 40.357 -0.373 RESID 75 (D): H 7.708 7.708 8.684 -0.976 RESID 76 (E): N 120.100 120.100 119.809 0.291 RESID 76 (E): HA 3.919 3.919 4.091 -0.172 RESID 76 (E): CA 58.410 58.410 59.336 -0.926 RESID 76 (E): CB 30.227 30.227 29.499 0.728 RESID 76 (E): H 8.267 8.267 8.571 -0.304 RESID 77 (F): N 122.101 122.101 121.168 0.933 RESID 77 (F): HA 3.691 3.691 4.199 -0.508 RESID 77 (F): CA 60.916 60.916 61.441 -0.525 RESID 77 (F): CB 40.070 40.070 39.190 0.880 RESID 77 (F): H 8.760 8.760 8.772 -0.012 RESID 78 (L): N 120.110 120.110 120.653 -0.543 RESID 78 (L): HA 3.227 3.227 4.037 -0.810 RESID 78 (L): CA 58.115 58.115 58.789 -0.674 RESID 78 (L): CB 41.610 41.610 41.943 -0.333 RESID 78 (L): H 8.404 8.404 7.971 0.433 RESID 79 (V): N 116.259 116.259 115.832 0.427 RESID 79 (V): HA 3.207 3.207 3.689 -0.482 RESID 79 (V): CA 66.629 66.629 66.430 0.199 RESID 79 (V): CB 31.437 31.437 31.707 -0.270 RESID 79 (V): H 7.132 7.132 7.784 -0.652 RESID 80 (M): N 118.429 118.429 120.424 -1.995 RESID 80 (M): HA 3.810 3.810 4.119 -0.309 RESID 80 (M): CA 57.828 57.828 58.172 -0.344 RESID 80 (M): CB 31.114 31.114 32.276 -1.162 RESID 80 (M): H 7.191 7.191 8.390 -1.199 RESID 81 (M): H 8.104 8.104 7.917 0.187 RESID 86 (K): N 118.058 118.058 123.023 -4.965 RESID 86 (K): HA 4.300 4.300 3.932 0.368 RESID 86 (K): CA 57.398 57.398 60.036 -2.638 RESID 86 (K): CB 32.846 32.846 32.721 0.125 RESID 86 (K): H 7.750 7.750 8.345 -0.595 RESID 87 (D): N 120.199 120.199 118.666 1.533 RESID 87 (D): HA 4.658 4.658 4.369 0.289 RESID 87 (D): CA 55.117 55.117 57.624 -2.507 RESID 87 (D): CB 41.376 41.376 40.423 0.953 RESID 87 (D): H 8.102 8.102 7.817 0.285 RESID 88 (D): N 121.497 121.497 118.663 2.834 RESID 88 (D): HA 4.690 4.690 4.393 0.297 RESID 88 (D): CA 54.666 54.666 56.656 -1.990 RESID 88 (D): CB 41.157 41.157 40.636 0.521 RESID 88 (D): H 8.363 8.363 8.618 -0.255 RESID 89 (S): N 115.602 115.602 115.193 0.409 RESID 89 (S): HA 4.347 4.347 4.299 0.048 RESID 89 (S): CA 59.571 59.571 60.994 -1.423 RESID 89 (S): CB 63.999 63.999 63.481 0.518 RESID 89 (S): H 8.251 8.251 8.108 0.143 RESID 90 (E): N 121.265 121.265 120.797 0.468 RESID 90 (E): HA 4.230 4.230 4.146 0.084 RESID 90 (E): CA 57.052 57.052 57.154 -0.102 RESID 90 (E): CB 29.810 29.810 30.202 -0.392 RESID 90 (E): H 8.331 8.331 7.656 0.675 RESID 91 (N): N 118.544 118.544 116.560 1.984 RESID 91 (N): HA 4.655 4.655 4.383 0.272 RESID 91 (N): CA 53.461 53.461 53.682 -0.222 RESID 91 (N): CB 39.208 39.208 37.940 1.268 RESID 91 (N): H 8.131 8.131 7.807 0.324 RESID 95 (Q): HA 3.993 3.993 3.712 0.281 RESID 95 (Q): CA 56.411 56.411 57.651 -1.240 RESID 95 (Q): CB 29.282 29.282 27.913 1.369 RESID 96 (G): N 109.372 109.372 105.890 3.482 RESID 96 (G): CA 45.688 45.688 44.388 1.300 RESID 96 (G): H 8.110 8.110 7.624 0.486 RESID 97 (R): N 120.154 120.154 120.799 -0.645 RESID 97 (R): HA 4.467 4.467 4.317 0.150 RESID 97 (R): CA 55.566 55.566 55.711 -0.144 RESID 97 (R): CB 31.505 31.505 28.815 2.690 RESID 97 (R): H 7.966 7.966 8.273 -0.307 RESID 99 (V): HA 4.142 4.142 4.254 -0.112 RESID 99 (V): CA 62.039 62.039 62.304 -0.265 RESID 99 (V): CB 30.875 30.875 33.574 -2.699 RESID 100 (R): N 125.661 125.661 120.139 5.522 RESID 100 (R): HA 4.501 4.501 3.950 0.551 RESID 100 (R): CA 55.557 55.557 57.334 -1.777 RESID 100 (R): H 8.379 8.379 8.478 -0.099 RESID 102 (S): HA 4.356 4.356 4.429 -0.073 RESID 102 (S): CA 57.361 57.361 57.193 0.168 RESID 102 (S): CB 65.237 65.237 64.696 0.541 RESID 103 (A): N 125.468 125.468 129.835 -4.367 RESID 103 (A): HA 4.011 4.011 4.075 -0.064 RESID 103 (A): CA 55.985 55.985 54.681 1.304 RESID 103 (A): CB 18.593 18.593 18.858 -0.265 RESID 103 (A): H 9.148 9.148 8.846 0.302 RESID 104 (D): N 115.217 115.217 118.635 -3.418 RESID 104 (D): HA 4.308 4.308 4.381 -0.073 RESID 104 (D): CA 57.307 57.307 56.527 0.780 RESID 104 (D): CB 40.978 40.978 39.666 1.312 RESID 104 (D): H 8.517 8.517 7.958 0.559 RESID 105 (A): N 122.884 122.884 122.660 0.224 RESID 105 (A): HA 4.080 4.080 4.353 -0.273 RESID 105 (A): CA 55.104 55.104 54.793 0.311 RESID 105 (A): CB 18.337 18.337 18.528 -0.191 RESID 105 (A): H 7.953 7.953 8.028 -0.075 RESID 106 (M): N 118.710 118.710 119.231 -0.521 RESID 106 (M): HA 3.987 3.987 4.090 -0.103 RESID 106 (M): CA 59.704 59.704 59.028 0.676 RESID 106 (M): CB 33.450 33.450 32.751 0.699 RESID 106 (M): H 8.186 8.186 7.621 0.565 RESID 107 (M): N 116.864 116.864 118.446 -1.582 RESID 107 (M): HA 4.446 4.446 4.095 0.351 RESID 107 (M): CA 57.649 57.649 58.710 -1.061 RESID 107 (M): CB 31.359 31.359 31.961 -0.602 RESID 107 (M): H 8.483 8.483 7.866 0.617 RESID 108 (Q): N 117.959 117.959 119.070 -1.111 RESID 108 (Q): HA 4.009 4.009 4.061 -0.052 RESID 108 (Q): CA 58.986 58.986 58.721 0.265 RESID 108 (Q): CB 28.520 28.520 28.622 -0.102 RESID 108 (Q): H 8.359 8.359 8.304 0.055 RESID 109 (A): N 121.657 121.657 122.197 -0.540 RESID 109 (A): HA 4.139 4.139 4.111 0.028 RESID 109 (A): CA 54.765 54.765 54.757 0.008 RESID 109 (A): CB 18.439 18.439 18.499 -0.060 RESID 109 (A): H 7.855 7.855 8.177 -0.322 RESID 110 (L): N 116.183 116.183 118.485 -2.302 RESID 110 (L): HA 4.125 4.125 4.144 -0.019 RESID 110 (L): CA 57.432 57.432 57.398 0.034 RESID 110 (L): CB 42.632 42.632 42.582 0.050 RESID 110 (L): H 7.933 7.933 7.728 0.205 RESID 111 (L): CA 55.610 55.610 54.485 1.125 RESID 111 (L): CB 42.892 42.892 41.771 1.121 RESID 112 (G): N 109.198 109.198 107.311 1.887 RESID 112 (G): CA 46.067 46.067 46.494 -0.427 RESID 112 (G): H 7.928 7.928 7.761 0.167 RESID 113 (A): N 124.374 124.374 125.613 -1.239 RESID 113 (A): HA 4.263 4.263 4.251 0.012 RESID 113 (A): CA 53.404 53.404 52.100 1.304 RESID 113 (A): CB 18.713 18.713 18.908 -0.195 RESID 113 (A): H 8.211 8.211 8.333 -0.122 RESID 114 (R): N 117.947 117.947 118.944 -0.997 RESID 114 (R): HA 4.247 4.247 3.973 0.274 RESID 114 (R): CA 56.568 56.568 56.266 0.302 RESID 114 (R): CB 30.389 30.389 28.593 1.796 RESID 114 (R): H 7.974 7.974 7.813 0.161 RESID 115 (A): N 123.079 123.079 123.268 -0.189 RESID 115 (A): HA 4.216 4.216 4.068 0.148 RESID 115 (A): CA 52.783 52.783 52.773 0.010 RESID 115 (A): CB 18.915 18.915 18.417 0.498 RESID 115 (A): H 7.969 7.969 8.628 -0.659 RESID 116 (K): N 120.562 120.562 122.959 -2.397 RESID 116 (K): HA 4.239 4.239 3.920 0.319 RESID 116 (K): CA 57.421 57.421 58.586 -1.165 RESID 116 (K): CB 33.373 33.373 32.334 1.039 RESID 116 (K): H 8.310 8.310 8.759 -0.449 RESID 117 (E): N 121.115 121.115 119.672 1.443 RESID 117 (E): HA 4.259 4.259 4.166 0.093 RESID 117 (E): CA 57.347 57.347 59.040 -1.693 RESID 117 (E): CB 30.037 30.037 29.208 0.829 RESID 117 (E): H 8.646 8.646 8.686 -0.040 RESID 118 (S): N 115.616 115.616 115.030 0.586 RESID 118 (S): HA 4.322 4.322 4.238 0.084 RESID 118 (S): CA 59.082 59.082 61.198 -2.116 RESID 118 (S): CB 63.624 63.624 63.303 0.321 RESID 118 (S): H 8.346 8.346 7.660 0.686 RESID 119 (L): N 122.984 122.984 121.523 1.461 RESID 119 (L): HA 4.308 4.308 4.271 0.037 RESID 119 (L): CA 55.503 55.503 56.427 -0.924 RESID 119 (L): CB 42.261 42.261 43.127 -0.866 RESID 119 (L): H 7.970 7.970 7.541 0.429 RESID 120 (D): N 120.516 120.516 118.956 1.560 RESID 120 (D): HA 4.610 4.610 4.782 -0.172 RESID 120 (D): CA 54.452 54.452 53.570 0.882 RESID 120 (D): CB 41.020 41.020 41.747 -0.727 RESID 120 (D): H 8.149 8.149 8.199 -0.050 RESID 121 (L): N 122.598 122.598 126.575 -3.977 RESID 121 (L): HA 4.275 4.275 4.431 -0.156 RESID 121 (L): CA 56.021 56.021 56.287 -0.266 RESID 121 (L): CB 42.054 42.054 41.870 0.184 RESID 121 (L): H 8.111 8.111 8.679 -0.568 RESID 122 (R): N 119.425 119.425 119.881 -0.456 RESID 122 (R): HA 4.247 4.247 4.199 0.048 RESID 122 (R): CA 56.615 56.615 56.529 0.086 RESID 122 (R): CB 30.436 30.436 30.512 -0.076 RESID 122 (R): H 8.131 8.131 7.822 0.309 RESID 123 (A): CA 53.144 53.144 52.715 0.429 RESID 123 (A): CB 19.123 19.123 17.505 1.619 RESID 124 (H): N 117.075 117.075 116.070 1.005 RESID 124 (H): CA 56.097 56.097 58.609 -2.512 RESID 124 (H): CB 30.425 30.425 28.112 2.313 RESID 124 (H): H 8.185 8.185 8.228 -0.043 RESID 125 (L): HA 4.354 4.354 4.292 0.062 RESID 125 (L): CA 55.257 55.257 55.029 0.228 RESID 125 (L): CB 42.301 42.301 40.279 2.022 N HA C CA CB H RESID -7 (G): 2.529 ----- ----- 0.745 ----- 0.097 RESID 0 (D): 0.143 -0.109 ----- 0.549 0.433 -0.027 RESID 1 (M): -0.362 0.143 ----- -2.405 -0.190 0.299 RESID 2 (D): 1.491 0.240 ----- -1.750 1.190 ----- RESID 3 (D): 0.126 0.033 ----- -0.681 0.439 0.561 RESID 4 (I): 0.472 0.204 ----- -1.372 -0.126 0.364 RESID 5 (Y): 2.089 0.248 ----- -1.607 -0.108 -0.036 RESID 6 (K): -0.101 0.050 ----- -0.090 -0.057 -0.573 RESID 7 (A): -0.634 0.018 ----- -0.347 -0.238 -0.495 RESID 8 (A): -1.715 0.255 ----- -0.413 0.049 -0.368 RESID 9 (V): 3.061 -0.433 ----- 0.653 0.324 0.032 RESID 10 (E): -1.632 0.035 ----- -0.511 -0.452 -0.484 RESID 11 (Q): -1.635 0.038 ----- -1.537 -1.251 -0.847 RESID 12 (L): 2.143 -0.117 ----- 1.646 -1.250 -0.701 RESID 13 (T): 3.018 -0.203 ----- 1.284 -0.280 -0.513 RESID 14 (E): 1.891 -0.032 ----- 0.053 0.051 0.110 RESID 15 (E): -0.593 0.049 ----- 0.993 0.029 0.819 RESID 16 (Q): 0.674 -0.247 ----- 0.322 1.756 0.012 RESID 17 (K): -1.283 0.290 ----- 2.748 0.040 1.006 RESID 18 (N): 0.095 0.044 ----- 0.216 -0.253 0.252 RESID 19 (E): 2.187 0.078 ----- 0.173 -0.290 0.155 RESID 20 (F): -1.402 0.546 ----- 0.140 -0.197 -0.365 RESID 21 (K): 2.974 -0.169 ----- -0.737 -0.396 0.871 RESID 22 (A): 0.515 -0.003 ----- ----- -0.455 0.206 RESID 23 (A): -1.696 0.103 ----- 0.592 1.090 0.063 RESID 24 (F): 1.992 0.059 ----- 0.892 0.902 0.927 RESID 25 (D): -2.629 -0.019 ----- -0.670 -0.881 0.787 RESID 26 (I): -0.282 0.065 ----- -1.090 -0.749 -0.233 RESID 27 (F): 6.761 ----- ----- 0.485 1.665 0.130 RESID 28 (V): -11.421 0.528 ----- -2.317 -0.582 -0.385 RESID 29 (L): 5.906 0.090 ----- 1.055 -0.384 0.054 RESID 30 (G): 2.587 ----- ----- 0.570 ----- 0.441 RESID 31 (A): 0.108 -0.109 ----- 1.326 0.682 0.336 RESID 32 (E): -0.338 0.090 ----- 0.381 0.404 0.248 RESID 33 (D): -1.480 0.294 ----- -1.696 0.712 0.102 RESID 34 (G): -1.388 ----- ----- 1.251 ----- -0.328 RESID 35 (S): 0.366 0.086 ----- 1.421 -0.014 0.103 RESID 36 (I): -2.962 -0.288 ----- 0.720 1.653 0.748 RESID 37 (S): 4.021 0.216 ----- 0.509 2.087 0.445 RESID 38 (T): -6.892 0.517 ----- -0.707 -0.066 0.011 RESID 39 (K): 2.397 0.149 ----- 0.069 -0.086 0.454 RESID 40 (E): 0.507 0.258 ----- 2.088 1.041 -0.146 RESID 41 (L): -1.713 0.270 ----- -0.240 0.341 0.809 RESID 42 (G): -0.095 ----- ----- 1.214 ----- -0.082 RESID 43 (K): -2.085 0.083 ----- 0.331 -0.023 -0.621 RESID 44 (V): 0.174 0.175 ----- -0.001 0.362 0.012 RESID 45 (M): -0.419 0.077 ----- 0.719 0.150 0.954 RESID 46 (R): -2.116 0.353 ----- 0.384 -0.092 -0.392 RESID 47 (M): 3.108 -0.028 ----- 1.101 0.427 0.105 RESID 48 (L): -0.714 0.185 ----- -1.135 -0.097 -0.199 RESID 49 (G): 2.211 ----- ----- 1.145 ----- 0.201 RESID 50 (Q): -3.282 -0.001 ----- -1.142 0.257 0.243 RESID 51 (N): -4.536 0.093 ----- 0.804 1.135 0.097 RESID 52 (P): ----- 0.177 ----- ----- ----- ----- RESID 53 (T): 2.093 ----- ----- ----- ----- 0.622 RESID 54 (P): ----- -0.199 ----- 1.547 -0.024 ----- RESID 55 (E): -0.948 -0.026 ----- 0.462 -0.388 -0.214 RESID 56 (E): 3.382 -0.172 ----- 0.660 0.857 -0.026 RESID 57 (L): -2.495 0.023 ----- -0.946 1.121 0.921 RESID 58 (Q): -1.512 -0.264 ----- -0.717 -0.109 -0.718 RESID 59 (E): -1.425 0.083 ----- 0.136 0.154 0.221 RESID 60 (M): -1.155 -0.107 ----- 1.450 2.579 -0.001 RESID 61 (I): -2.718 0.031 ----- -1.617 -0.033 -0.361 RESID 62 (D): -1.974 0.098 ----- -0.435 -0.358 0.492 RESID 63 (E): -3.238 -0.011 ----- 0.008 0.209 -0.330 RESID 64 (V): -4.298 0.343 ----- -3.939 0.749 -0.922 RESID 65 (D): 0.741 0.040 ----- -1.468 -0.845 -0.143 RESID 66 (E): 2.331 0.056 ----- -0.688 1.145 -0.672 RESID 67 (D): 0.203 0.019 ----- -0.572 0.252 -0.307 RESID 68 (G): 1.466 ----- ----- 0.959 ----- 0.178 RESID 69 (S): 1.067 0.036 ----- 0.147 0.917 -0.634 RESID 70 (G): 7.531 ----- ----- 0.092 ----- 2.339 RESID 71 (T): -4.733 0.320 ----- -1.470 1.498 0.071 RESID 72 (V): 3.600 0.405 ----- 0.990 2.271 1.506 RESID 73 (D): 1.684 0.264 ----- -1.948 -0.644 -0.503 RESID 74 (F): -3.105 -0.898 ----- -1.151 -0.345 -0.246 RESID 75 (D): -1.079 -0.636 ----- -0.443 -0.373 -0.976 RESID 76 (E): 0.291 -0.172 ----- -0.926 0.728 -0.304 RESID 77 (F): 0.933 -0.508 ----- -0.525 0.880 -0.012 RESID 78 (L): -0.543 -0.810 ----- -0.674 -0.333 0.433 RESID 79 (V): 0.427 -0.482 ----- 0.199 -0.270 -0.652 RESID 80 (M): -1.995 -0.309 ----- -0.344 -1.162 -1.199 RESID 81 (M): ----- ----- ----- ----- ----- 0.187 RESID 86 (K): -4.965 0.368 ----- -2.638 0.125 -0.595 RESID 87 (D): 1.533 0.289 ----- -2.507 0.953 0.285 RESID 88 (D): 2.834 0.297 ----- -1.990 0.521 -0.255 RESID 89 (S): 0.409 0.048 ----- -1.423 0.518 0.143 RESID 90 (E): 0.468 0.084 ----- -0.102 -0.392 0.675 RESID 91 (N): 1.984 0.272 ----- -0.222 1.268 0.324 RESID 95 (Q): ----- 0.281 ----- -1.240 1.369 ----- RESID 96 (G): 3.482 ----- ----- 1.300 ----- 0.486 RESID 97 (R): -0.645 0.150 ----- -0.144 2.690 -0.307 RESID 99 (V): ----- -0.112 ----- -0.265 -2.699 ----- RESID 100 (R): 5.522 0.551 ----- -1.777 ----- -0.099 RESID 102 (S): ----- -0.073 ----- 0.168 0.541 ----- RESID 103 (A): -4.367 -0.064 ----- 1.304 -0.265 0.302 RESID 104 (D): -3.418 -0.073 ----- 0.780 1.312 0.559 RESID 105 (A): 0.224 -0.273 ----- 0.311 -0.191 -0.075 RESID 106 (M): -0.521 -0.103 ----- 0.676 0.699 0.565 RESID 107 (M): -1.582 0.351 ----- -1.061 -0.602 0.617 RESID 108 (Q): -1.111 -0.052 ----- 0.265 -0.102 0.055 RESID 109 (A): -0.540 0.028 ----- 0.008 -0.060 -0.322 RESID 110 (L): -2.302 -0.019 ----- 0.034 0.050 0.205 RESID 111 (L): ----- ----- ----- 1.125 1.121 ----- RESID 112 (G): 1.887 ----- ----- -0.427 ----- 0.167 RESID 113 (A): -1.239 0.012 ----- 1.304 -0.195 -0.122 RESID 114 (R): -0.997 0.274 ----- 0.302 1.796 0.161 RESID 115 (A): -0.189 0.148 ----- 0.010 0.498 -0.659 RESID 116 (K): -2.397 0.319 ----- -1.165 1.039 -0.449 RESID 117 (E): 1.443 0.093 ----- -1.693 0.829 -0.040 RESID 118 (S): 0.586 0.084 ----- -2.116 0.321 0.686 RESID 119 (L): 1.461 0.037 ----- -0.924 -0.866 0.429 RESID 120 (D): 1.560 -0.172 ----- 0.882 -0.727 -0.050 RESID 121 (L): -3.977 -0.156 ----- -0.266 0.184 -0.568 RESID 122 (R): -0.456 0.048 ----- 0.086 -0.076 0.309 RESID 123 (A): ----- ----- ----- 0.429 1.619 ----- RESID 124 (H): 1.005 ----- ----- -2.512 2.313 -0.043 RESID 125 (L): ----- 0.062 ----- 0.228 2.022 ----- DATA CS_STAT_INFO N RMS: 2.646 ppm Count: 114 Average Difference: 0.026 +/- 2.657 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 126 Average Difference: -0.053 +/- 0.256 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: 1.155 ppm Count: 120 Average Difference: 0.156 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 0.934 ppm Count: 110 Average Difference: -0.291 +/- 0.892 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 115 Average Difference: -0.068 +/- 0.521 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID -9 (H): CB 30.577 30.577 30.140 0.437 RESID -7 (G): N 108.818 108.818 105.873 2.945 RESID -7 (G): CA 45.184 45.184 46.040 -0.856 RESID -7 (G): H 8.330 8.330 8.377 -0.047 RESID 0 (D): N 115.716 115.716 115.731 -0.015 RESID 0 (D): HA 4.488 4.488 4.153 0.335 RESID 0 (D): CA 58.683 58.683 59.731 -1.048 RESID 0 (D): CB 63.996 63.996 63.427 0.569 RESID 0 (D): H 8.155 8.155 8.663 -0.508 RESID 1 (M): N 121.815 121.815 121.495 0.320 RESID 1 (M): HA 4.450 4.450 4.135 0.315 RESID 1 (M): CA 55.996 55.996 59.091 -3.095 RESID 1 (M): CB 32.334 32.334 32.131 0.203 RESID 1 (M): H 8.553 8.553 8.168 0.385 RESID 2 (D): N 119.828 119.828 120.199 -0.371 RESID 2 (D): HA 4.481 4.481 4.388 0.093 RESID 2 (D): CA 56.123 56.123 57.769 -1.646 RESID 2 (D): CB 41.111 41.111 39.960 1.151 RESID 3 (D): N 119.912 119.912 119.993 -0.081 RESID 3 (D): HA 4.476 4.476 4.443 0.033 RESID 3 (D): CA 56.220 56.220 57.445 -1.225 RESID 3 (D): CB 40.942 40.942 40.844 0.098 RESID 3 (D): H 8.098 8.098 8.067 0.031 RESID 4 (I): N 120.617 120.617 120.706 -0.089 RESID 4 (I): HA 3.847 3.847 3.655 0.192 RESID 4 (I): CA 63.837 63.837 65.077 -1.240 RESID 4 (I): CB 37.788 37.788 38.015 -0.227 RESID 4 (I): H 7.897 7.897 7.564 0.333 RESID 5 (Y): N 121.116 121.116 120.948 0.168 RESID 5 (Y): HA 4.308 4.308 3.904 0.404 RESID 5 (Y): CA 60.251 60.251 62.053 -1.802 RESID 5 (Y): CB 37.589 37.589 38.373 -0.784 RESID 5 (Y): H 7.961 7.961 8.726 -0.765 RESID 6 (K): N 120.005 120.005 119.441 0.564 RESID 6 (K): HA 3.923 3.923 3.763 0.160 RESID 6 (K): CA 59.544 59.544 59.646 -0.102 RESID 6 (K): CB 32.355 32.355 32.350 0.005 RESID 6 (K): H 8.008 8.008 8.187 -0.179 RESID 7 (A): N 120.589 120.589 120.925 -0.336 RESID 7 (A): HA 4.154 4.154 4.027 0.127 RESID 7 (A): CA 54.517 54.517 54.835 -0.318 RESID 7 (A): CB 18.086 18.086 18.005 0.081 RESID 7 (A): H 7.816 7.816 7.634 0.182 RESID 8 (A): N 120.065 120.065 121.285 -1.220 RESID 8 (A): HA 4.154 4.154 3.894 0.260 RESID 8 (A): CA 54.698 54.698 54.919 -0.221 RESID 8 (A): CB 18.483 18.483 17.918 0.565 RESID 8 (A): H 7.622 7.622 7.690 -0.068 RESID 9 (V): N 118.101 118.101 118.012 0.089 RESID 9 (V): HA 3.559 3.559 3.503 0.056 RESID 9 (V): CA 66.034 66.034 66.324 -0.290 RESID 9 (V): CB 31.682 31.682 31.067 0.615 RESID 9 (V): H 7.974 7.974 7.566 0.408 RESID 10 (E): N 118.217 118.217 117.501 0.716 RESID 10 (E): HA 4.127 4.127 4.015 0.112 RESID 10 (E): CA 58.269 58.269 58.755 -0.485 RESID 10 (E): CB 29.564 29.564 29.360 0.204 RESID 10 (E): H 7.682 7.682 7.558 0.124 RESID 11 (Q): N 114.903 114.903 116.325 -1.422 RESID 11 (Q): HA 4.323 4.323 4.209 0.114 RESID 11 (Q): CA 55.652 55.652 57.176 -1.524 RESID 11 (Q): CB 29.447 29.447 30.092 -0.645 RESID 11 (Q): H 7.404 7.404 7.545 -0.141 RESID 12 (L): N 120.467 120.467 120.041 0.426 RESID 12 (L): HA 4.582 4.582 4.578 0.004 RESID 12 (L): CA 54.997 54.997 53.593 1.404 RESID 12 (L): CB 43.566 43.566 42.937 0.629 RESID 12 (L): H 7.354 7.354 8.068 -0.714 RESID 13 (T): N 113.431 113.431 113.945 -0.514 RESID 13 (T): HA 4.462 4.462 4.428 0.034 RESID 13 (T): CA 60.759 60.759 60.617 0.142 RESID 13 (T): CB 71.101 71.101 70.564 0.537 RESID 13 (T): H 8.844 8.844 8.061 0.783 RESID 14 (E): N 121.790 121.790 121.536 0.254 RESID 14 (E): HA 3.963 3.963 3.973 -0.010 RESID 14 (E): CA 59.874 59.874 60.764 -0.890 RESID 14 (E): CB 29.318 29.318 29.098 0.220 RESID 14 (E): H 9.013 9.013 8.965 0.048 RESID 15 (E): N 117.495 117.495 119.009 -1.514 RESID 15 (E): HA 4.060 4.060 4.103 -0.043 RESID 15 (E): CA 60.332 60.332 59.221 1.111 RESID 15 (E): CB 29.176 29.176 29.058 0.118 RESID 15 (E): H 8.653 8.653 8.527 0.126 RESID 16 (Q): N 119.205 119.205 119.707 -0.502 RESID 16 (Q): HA 3.857 3.857 4.077 -0.220 RESID 16 (Q): CA 58.948 58.948 58.616 0.332 RESID 16 (Q): CB 29.731 29.731 28.711 1.020 RESID 16 (Q): H 7.839 7.839 7.716 0.123 RESID 17 (K): N 119.027 119.027 119.712 -0.685 RESID 17 (K): HA 4.024 4.024 3.864 0.160 RESID 17 (K): CA 61.688 61.688 59.722 1.966 RESID 17 (K): CB 32.056 32.056 32.202 -0.146 RESID 17 (K): H 8.539 8.539 8.079 0.460 RESID 18 (N): N 117.428 117.428 117.957 -0.529 RESID 18 (N): HA 4.562 4.562 4.515 0.047 RESID 18 (N): CA 56.173 56.173 56.208 -0.035 RESID 18 (N): CB 37.804 37.804 38.316 -0.512 RESID 18 (N): H 8.552 8.552 7.948 0.604 RESID 19 (E): N 123.611 123.611 120.339 3.272 RESID 19 (E): HA 4.205 4.205 4.057 0.148 RESID 19 (E): CA 59.798 59.798 59.634 0.164 RESID 19 (E): CB 29.406 29.406 29.625 -0.219 RESID 19 (E): H 8.012 8.012 7.865 0.147 RESID 20 (F): N 117.357 117.357 119.254 -1.897 RESID 20 (F): HA 4.854 4.854 4.265 0.589 RESID 20 (F): CA 60.733 60.733 61.628 -0.895 RESID 20 (F): CB 38.322 38.322 38.791 -0.469 RESID 20 (F): H 8.320 8.320 8.574 -0.254 RESID 21 (K): N 122.064 122.064 120.579 1.485 RESID 21 (K): HA 4.025 4.025 4.120 -0.095 RESID 21 (K): CA 58.674 58.674 59.195 -0.521 RESID 21 (K): CB 31.684 31.684 31.860 -0.176 RESID 21 (K): H 8.864 8.864 8.221 0.643 RESID 22 (A): N 121.827 121.827 120.945 0.882 RESID 22 (A): HA 4.213 4.213 4.144 0.069 RESID 22 (A): CB 17.731 17.731 18.030 -0.299 RESID 22 (A): H 8.009 8.009 7.676 0.333 RESID 23 (A): N 119.945 119.945 121.397 -1.452 RESID 23 (A): HA 4.129 4.129 4.111 0.018 RESID 23 (A): CA 55.339 55.339 54.793 0.546 RESID 23 (A): CB 18.986 18.986 18.217 0.769 RESID 23 (A): H 8.178 8.178 7.742 0.436 RESID 24 (F): N 121.275 121.275 119.120 2.155 RESID 24 (F): HA 3.538 3.538 3.784 -0.246 RESID 24 (F): CA 62.413 62.413 61.319 1.094 RESID 24 (F): CB 39.741 39.741 39.398 0.343 RESID 24 (F): H 8.925 8.925 8.338 0.587 RESID 25 (D): N 117.407 117.407 120.138 -2.731 RESID 25 (D): HA 4.264 4.264 4.275 -0.011 RESID 25 (D): CA 57.014 57.014 57.609 -0.596 RESID 25 (D): CB 39.897 39.897 40.917 -1.020 RESID 25 (D): H 8.714 8.714 8.104 0.610 RESID 26 (I): N 119.320 119.320 120.065 -0.745 RESID 26 (I): HA 3.817 3.817 3.736 0.081 RESID 26 (I): CA 63.414 63.414 63.939 -0.525 RESID 26 (I): CB 37.442 37.442 38.034 -0.592 RESID 26 (I): H 7.337 7.337 7.597 -0.260 RESID 27 (F): N 123.734 123.734 119.573 4.161 RESID 27 (F): CA 60.576 60.576 61.011 -0.435 RESID 27 (F): CB 40.618 40.618 38.938 1.680 RESID 27 (F): H 8.139 8.139 7.652 0.487 RESID 28 (V): N 105.007 105.007 111.430 -6.423 RESID 28 (V): HA 4.083 4.083 3.959 0.124 RESID 28 (V): CA 61.156 61.156 60.413 0.743 RESID 28 (V): CB 31.392 31.392 30.365 1.027 RESID 28 (V): H 7.505 7.505 7.273 0.232 RESID 29 (L): N 126.175 126.175 122.903 3.272 RESID 29 (L): HA 4.095 4.095 4.161 -0.066 RESID 29 (L): CA 57.496 57.496 55.989 1.507 RESID 29 (L): CB 41.575 41.575 42.281 -0.706 RESID 29 (L): H 7.274 7.274 7.188 0.086 RESID 30 (G): N 113.173 113.173 112.688 0.485 RESID 30 (G): CA 45.540 45.540 44.878 0.662 RESID 30 (G): H 8.950 8.950 8.613 0.337 RESID 31 (A): N 124.109 124.109 123.462 0.647 RESID 31 (A): HA 4.457 4.457 4.131 0.326 RESID 31 (A): CA 52.228 52.228 52.127 0.101 RESID 31 (A): CB 19.922 19.922 18.905 1.017 RESID 31 (A): H 8.131 8.131 7.527 0.604 RESID 32 (E): N 124.956 124.956 124.013 0.943 RESID 32 (E): HA 4.100 4.100 4.043 0.057 RESID 32 (E): CA 59.093 59.093 58.859 0.234 RESID 32 (E): CB 29.886 29.886 29.701 0.185 RESID 32 (E): H 9.204 9.204 8.907 0.297 RESID 33 (D): N 115.544 115.544 116.443 -0.899 RESID 33 (D): HA 4.765 4.765 4.640 0.125 RESID 33 (D): CA 53.071 53.071 53.524 -0.453 RESID 33 (D): CB 41.383 41.383 39.734 1.649 RESID 33 (D): H 8.156 8.156 8.048 0.108 RESID 34 (G): N 105.580 105.580 108.651 -3.071 RESID 34 (G): CA 46.739 46.739 45.829 0.910 RESID 34 (G): H 7.582 7.582 7.588 -0.006 RESID 35 (S): N 113.292 113.292 113.093 0.199 RESID 35 (S): HA 4.960 4.960 4.717 0.243 RESID 35 (S): CA 57.390 57.390 56.269 1.121 RESID 35 (S): CB 66.240 66.240 66.848 -0.608 RESID 35 (S): H 7.584 7.584 8.286 -0.702 RESID 36 (I): N 119.513 119.513 122.865 -3.352 RESID 36 (I): HA 3.763 3.763 4.066 -0.303 RESID 36 (I): CA 63.288 63.288 62.378 0.910 RESID 36 (I): CB 39.605 39.605 37.614 1.991 RESID 36 (I): H 9.028 9.028 8.465 0.563 RESID 37 (S): N 126.146 126.146 121.297 4.849 RESID 37 (S): HA 5.198 5.198 4.951 0.247 RESID 37 (S): CA 57.010 57.010 56.765 0.245 RESID 37 (S): CB 67.563 67.563 65.999 1.564 RESID 37 (S): H 9.571 9.571 8.330 1.241 RESID 38 (T): N 111.059 111.059 115.447 -4.388 RESID 38 (T): HA 4.514 4.514 4.042 0.472 RESID 38 (T): CA 66.653 66.653 66.710 -0.057 RESID 38 (T): CB 68.362 68.362 68.754 -0.392 RESID 38 (T): H 8.794 8.794 8.812 -0.018 RESID 39 (K): N 123.369 123.369 120.924 2.445 RESID 39 (K): HA 4.056 4.056 4.025 0.031 RESID 39 (K): CA 59.766 59.766 59.654 0.112 RESID 39 (K): CB 32.203 32.203 31.883 0.320 RESID 39 (K): H 8.044 8.044 8.162 -0.118 RESID 40 (E): N 119.970 119.970 119.319 0.651 RESID 40 (E): HA 4.174 4.174 3.897 0.277 RESID 40 (E): CA 61.272 61.272 59.441 1.831 RESID 40 (E): CB 30.192 30.192 28.859 1.333 RESID 40 (E): H 7.714 7.714 8.294 -0.580 RESID 41 (L): N 119.088 119.088 120.437 -1.349 RESID 41 (L): HA 4.249 4.249 4.134 0.115 RESID 41 (L): CA 57.871 57.871 57.291 0.580 RESID 41 (L): CB 42.236 42.236 41.836 0.400 RESID 41 (L): H 8.375 8.375 7.737 0.638 RESID 42 (G): N 106.311 106.311 107.036 -0.725 RESID 42 (G): CA 48.231 48.231 47.246 0.985 RESID 42 (G): H 8.581 8.581 8.579 0.002 RESID 43 (K): N 120.717 120.717 121.741 -1.024 RESID 43 (K): HA 3.971 3.971 3.922 0.049 RESID 43 (K): CA 60.040 60.040 59.464 0.576 RESID 43 (K): CB 32.393 32.393 32.121 0.272 RESID 43 (K): H 7.293 7.293 7.689 -0.396 RESID 44 (V): N 119.884 119.884 120.000 -0.116 RESID 44 (V): HA 3.641 3.641 3.656 -0.015 RESID 44 (V): CA 66.444 66.444 65.725 0.718 RESID 44 (V): CB 32.056 32.056 31.431 0.625 RESID 44 (V): H 7.560 7.560 7.213 0.347 RESID 45 (M): N 117.256 117.256 118.650 -1.394 RESID 45 (M): HA 4.179 4.179 3.919 0.260 RESID 45 (M): CA 57.934 57.934 59.804 -1.870 RESID 45 (M): CB 31.407 31.407 32.315 -0.908 RESID 45 (M): H 8.575 8.575 7.769 0.806 RESID 46 (R): N 118.652 118.652 119.452 -0.800 RESID 46 (R): HA 4.594 4.594 4.392 0.202 RESID 46 (R): CA 59.423 59.423 59.026 0.397 RESID 46 (R): CB 29.860 29.860 30.057 -0.197 RESID 46 (R): H 8.080 8.080 8.608 -0.528 RESID 47 (M): N 122.632 122.632 120.442 2.190 RESID 47 (M): HA 4.179 4.179 4.149 0.030 RESID 47 (M): CA 59.178 59.178 58.315 0.863 RESID 47 (M): CB 32.669 32.669 32.393 0.276 RESID 47 (M): H 7.864 7.864 7.930 -0.066 RESID 48 (L): N 117.884 117.884 116.858 1.026 RESID 48 (L): HA 4.362 4.362 4.232 0.130 RESID 48 (L): CA 54.538 54.538 55.633 -1.095 RESID 48 (L): CB 41.818 41.818 42.034 -0.216 RESID 48 (L): H 7.485 7.485 7.573 -0.088 RESID 49 (G): N 107.912 107.912 106.177 1.735 RESID 49 (G): CA 45.963 45.963 44.559 1.405 RESID 49 (G): H 7.884 7.884 7.867 0.017 RESID 50 (Q): N 117.606 117.606 119.707 -2.101 RESID 50 (Q): HA 4.501 4.501 4.441 0.060 RESID 50 (Q): CA 53.392 53.392 55.151 -1.759 RESID 50 (Q): CB 30.773 30.773 30.555 0.218 RESID 50 (Q): H 8.096 8.096 7.867 0.229 RESID 51 (N): N 116.663 116.663 119.558 -2.895 RESID 51 (N): HA 5.122 5.122 5.041 0.081 RESID 51 (N): CA 51.230 51.230 50.283 0.947 RESID 51 (N): CB 39.146 39.146 39.281 -0.135 RESID 51 (N): H 8.693 8.693 8.707 -0.014 RESID 52 (P): HA 4.689 4.689 4.711 -0.022 RESID 53 (T): N 113.865 113.865 112.566 1.299 RESID 53 (T): H 8.985 8.985 8.096 0.889 RESID 54 (P): HA 4.186 4.186 4.215 -0.029 RESID 54 (P): CA 66.262 66.262 65.621 0.641 RESID 54 (P): CB 31.890 31.890 31.824 0.066 RESID 55 (E): N 117.475 117.475 117.998 -0.523 RESID 55 (E): HA 4.044 4.044 4.033 0.011 RESID 55 (E): CA 60.615 60.615 59.713 0.902 RESID 55 (E): CB 28.735 28.735 29.121 -0.386 RESID 55 (E): H 8.785 8.785 8.977 -0.192 RESID 56 (E): N 121.699 121.699 119.405 2.294 RESID 56 (E): HA 4.024 4.024 4.097 -0.073 RESID 56 (E): CA 59.255 59.255 59.022 0.233 RESID 56 (E): CB 30.096 30.096 29.357 0.739 RESID 56 (E): H 7.815 7.815 7.614 0.201 RESID 57 (L): N 118.421 118.421 121.529 -3.108 RESID 57 (L): HA 4.013 4.013 4.027 -0.014 RESID 57 (L): CA 56.562 56.562 57.870 -1.308 RESID 57 (L): CB 42.732 42.732 41.731 1.001 RESID 57 (L): H 8.246 8.246 7.718 0.528 RESID 58 (Q): N 118.349 118.349 118.709 -0.360 RESID 58 (Q): HA 3.697 3.697 4.023 -0.326 RESID 58 (Q): CA 58.337 58.337 58.778 -0.441 RESID 58 (Q): CB 28.568 28.568 28.303 0.265 RESID 58 (Q): H 8.003 8.003 8.378 -0.375 RESID 59 (E): N 119.049 119.049 120.588 -1.539 RESID 59 (E): HA 4.097 4.097 4.081 0.016 RESID 59 (E): CA 59.641 59.641 59.313 0.328 RESID 59 (E): CB 29.621 29.621 29.279 0.342 RESID 59 (E): H 7.979 7.979 7.780 0.199 RESID 60 (M): N 117.492 117.492 120.136 -2.644 RESID 60 (M): HA 4.083 4.083 4.094 -0.011 RESID 60 (M): CA 59.764 59.764 59.583 0.181 RESID 60 (M): CB 34.533 34.533 32.712 1.821 RESID 60 (M): H 7.776 7.776 8.196 -0.420 RESID 61 (I): N 118.035 118.035 119.524 -1.489 RESID 61 (I): HA 3.717 3.717 3.660 0.057 RESID 61 (I): CA 63.113 63.113 65.329 -2.216 RESID 61 (I): CB 36.290 36.290 36.768 -0.478 RESID 61 (I): H 7.564 7.564 7.833 -0.269 RESID 62 (D): N 119.355 119.355 120.219 -0.864 RESID 62 (D): HA 4.347 4.347 4.416 -0.069 RESID 62 (D): CA 57.676 57.676 57.248 0.428 RESID 62 (D): CB 40.352 40.352 39.916 0.436 RESID 62 (D): H 8.801 8.801 8.323 0.478 RESID 63 (E): N 116.439 116.439 119.144 -2.705 RESID 63 (E): HA 4.063 4.063 4.182 -0.119 RESID 63 (E): CA 58.821 58.821 58.562 0.259 RESID 63 (E): CB 30.124 30.124 29.734 0.390 RESID 63 (E): H 7.702 7.702 7.970 -0.268 RESID 64 (V): N 112.796 112.796 117.096 -4.300 RESID 64 (V): HA 4.194 4.194 3.909 0.285 RESID 64 (V): CA 61.611 61.611 63.979 -2.368 RESID 64 (V): CB 32.664 32.664 32.204 0.460 RESID 64 (V): H 7.151 7.151 7.576 -0.425 RESID 65 (D): N 121.138 121.138 119.204 1.934 RESID 65 (D): HA 4.510 4.510 4.361 0.149 RESID 65 (D): CA 53.565 53.565 55.866 -2.301 RESID 65 (D): CB 41.017 41.017 41.766 -0.749 RESID 65 (D): H 7.866 7.866 7.953 -0.087 RESID 66 (E): N 128.324 128.324 124.003 4.321 RESID 66 (E): HA 4.194 4.194 4.202 -0.008 RESID 66 (E): CA 58.452 58.452 58.326 0.126 RESID 66 (E): CB 31.113 31.113 30.655 0.458 RESID 66 (E): H 8.187 8.187 8.701 -0.514 RESID 67 (D): N 114.662 114.662 115.097 -0.435 RESID 67 (D): HA 4.690 4.690 4.741 -0.051 RESID 67 (D): CA 52.760 52.760 53.233 -0.472 RESID 67 (D): CB 40.354 40.354 40.732 -0.378 RESID 67 (D): H 8.111 8.111 8.093 0.018 RESID 68 (G): N 109.084 109.084 108.741 0.343 RESID 68 (G): CA 47.136 47.136 46.084 1.052 RESID 68 (G): H 7.771 7.771 8.127 -0.356 RESID 69 (S): N 117.283 117.283 117.293 -0.010 RESID 69 (S): HA 4.217 4.217 4.272 -0.055 RESID 69 (S): CA 60.270 60.270 59.702 0.568 RESID 69 (S): CB 64.648 64.648 64.191 0.457 RESID 69 (S): H 8.632 8.632 8.734 -0.102 RESID 70 (G): N 116.242 116.242 112.031 4.211 RESID 70 (G): CA 45.488 45.488 45.680 -0.192 RESID 70 (G): H 10.710 10.710 9.454 1.256 RESID 71 (T): N 106.843 106.843 111.074 -4.231 RESID 71 (T): HA 4.941 4.941 4.728 0.213 RESID 71 (T): CA 58.422 58.422 59.971 -1.549 RESID 71 (T): CB 73.822 73.822 72.811 1.011 RESID 71 (T): H 7.551 7.551 7.488 0.063 RESID 72 (V): N 127.231 127.231 118.239 8.992 RESID 72 (V): HA 5.074 5.074 5.070 0.004 RESID 72 (V): CA 61.797 61.797 60.069 1.728 RESID 72 (V): CB 33.925 33.925 33.756 0.169 RESID 72 (V): H 9.690 9.690 7.937 1.753 RESID 73 (D): N 129.232 129.232 128.700 0.532 RESID 73 (D): HA 5.092 5.092 4.848 0.244 RESID 73 (D): CA 52.381 52.381 55.114 -2.733 RESID 73 (D): CB 42.040 42.040 42.005 0.035 RESID 73 (D): H 8.828 8.828 8.433 0.395 RESID 74 (F): N 118.313 118.313 121.551 -3.238 RESID 74 (F): HA 3.281 3.281 3.734 -0.453 RESID 74 (F): CA 61.369 61.369 63.025 -1.655 RESID 74 (F): CB 38.590 38.590 39.076 -0.486 RESID 74 (F): H 8.496 8.496 9.018 -0.522 RESID 75 (D): N 117.592 117.592 119.297 -1.705 RESID 75 (D): HA 3.924 3.924 4.075 -0.151 RESID 75 (D): CA 57.857 57.857 58.011 -0.154 RESID 75 (D): CB 39.984 39.984 39.995 -0.010 RESID 75 (D): H 7.708 7.708 8.750 -1.042 RESID 76 (E): N 120.100 120.100 119.831 0.269 RESID 76 (E): HA 3.919 3.919 4.055 -0.136 RESID 76 (E): CA 58.410 58.410 59.185 -0.775 RESID 76 (E): CB 30.227 30.227 29.436 0.791 RESID 76 (E): H 8.267 8.267 8.438 -0.171 RESID 77 (F): N 122.101 122.101 122.041 0.060 RESID 77 (F): HA 3.691 3.691 4.265 -0.574 RESID 77 (F): CA 60.916 60.916 61.184 -0.268 RESID 77 (F): CB 40.070 40.070 39.407 0.663 RESID 77 (F): H 8.760 8.760 8.885 -0.125 RESID 78 (L): N 120.110 120.110 119.399 0.711 RESID 78 (L): HA 3.227 3.227 3.796 -0.569 RESID 78 (L): CA 58.115 58.115 58.230 -0.114 RESID 78 (L): CB 41.610 41.610 41.475 0.135 RESID 78 (L): H 8.404 8.404 8.110 0.294 RESID 79 (V): N 116.259 116.259 119.557 -3.298 RESID 79 (V): HA 3.207 3.207 3.465 -0.258 RESID 79 (V): CA 66.629 66.629 67.193 -0.564 RESID 79 (V): CB 31.437 31.437 31.370 0.067 RESID 79 (V): H 7.132 7.132 7.456 -0.324 RESID 80 (M): N 118.429 118.429 118.170 0.259 RESID 80 (M): HA 3.810 3.810 3.968 -0.158 RESID 80 (M): CA 57.828 57.828 59.128 -1.300 RESID 80 (M): CB 31.114 31.114 32.291 -1.177 RESID 80 (M): H 7.191 7.191 7.825 -0.634 RESID 81 (M): H 8.104 8.104 7.323 0.781 RESID 86 (K): N 118.058 118.058 121.965 -3.907 RESID 86 (K): HA 4.300 4.300 3.952 0.348 RESID 86 (K): CA 57.398 57.398 59.548 -2.150 RESID 86 (K): CB 32.846 32.846 32.619 0.227 RESID 86 (K): H 7.750 7.750 8.369 -0.619 RESID 87 (D): N 120.199 120.199 119.247 0.952 RESID 87 (D): HA 4.658 4.658 4.408 0.250 RESID 87 (D): CA 55.117 55.117 57.194 -2.077 RESID 87 (D): CB 41.376 41.376 40.518 0.858 RESID 87 (D): H 8.102 8.102 8.439 -0.337 RESID 88 (D): N 121.497 121.497 118.721 2.776 RESID 88 (D): HA 4.690 4.690 4.491 0.199 RESID 88 (D): CA 54.666 54.666 57.215 -2.549 RESID 88 (D): CB 41.157 41.157 40.425 0.733 RESID 88 (D): H 8.363 8.363 8.425 -0.062 RESID 89 (S): N 115.602 115.602 114.235 1.367 RESID 89 (S): HA 4.347 4.347 4.261 0.086 RESID 89 (S): CA 59.571 59.571 61.011 -1.440 RESID 89 (S): CB 63.999 63.999 63.477 0.522 RESID 89 (S): H 8.251 8.251 7.948 0.303 RESID 90 (E): N 121.265 121.265 120.856 0.409 RESID 90 (E): HA 4.230 4.230 4.105 0.125 RESID 90 (E): CA 57.052 57.052 58.099 -1.047 RESID 90 (E): CB 29.810 29.810 30.294 -0.484 RESID 90 (E): H 8.331 8.331 8.291 0.040 RESID 91 (N): N 118.544 118.544 115.226 3.318 RESID 91 (N): HA 4.655 4.655 4.816 -0.161 RESID 91 (N): CA 53.461 53.461 52.276 1.185 RESID 91 (N): CB 39.208 39.208 39.962 -0.755 RESID 91 (N): H 8.131 8.131 7.996 0.135 RESID 95 (Q): HA 3.993 3.993 4.550 -0.557 RESID 95 (Q): CA 56.411 56.411 55.372 1.039 RESID 95 (Q): CB 29.282 29.282 29.875 -0.593 RESID 96 (G): N 109.372 109.372 107.833 1.539 RESID 96 (G): CA 45.688 45.688 46.000 -0.312 RESID 96 (G): H 8.110 8.110 8.530 -0.420 RESID 97 (R): N 120.154 120.154 121.593 -1.439 RESID 97 (R): HA 4.467 4.467 4.453 0.014 RESID 97 (R): CA 55.566 55.566 55.498 0.068 RESID 97 (R): CB 31.505 31.505 30.701 0.803 RESID 97 (R): H 7.966 7.966 7.980 -0.014 RESID 99 (V): HA 4.142 4.142 4.275 -0.133 RESID 99 (V): CA 62.039 62.039 61.737 0.302 RESID 99 (V): CB 30.875 30.875 32.812 -1.937 RESID 100 (R): N 125.661 125.661 126.457 -0.796 RESID 100 (R): HA 4.501 4.501 4.496 0.005 RESID 100 (R): CA 55.557 55.557 55.737 -0.180 RESID 100 (R): H 8.379 8.379 8.607 -0.228 RESID 102 (S): HA 4.356 4.356 4.571 -0.215 RESID 102 (S): CA 57.361 57.361 57.229 0.132 RESID 102 (S): CB 65.237 65.237 65.275 -0.038 RESID 103 (A): N 125.468 125.468 130.767 -5.299 RESID 103 (A): HA 4.011 4.011 4.075 -0.064 RESID 103 (A): CA 55.985 55.985 54.865 1.120 RESID 103 (A): CB 18.593 18.593 18.708 -0.115 RESID 103 (A): H 9.148 9.148 8.872 0.276 RESID 104 (D): N 115.217 115.217 118.269 -3.052 RESID 104 (D): HA 4.308 4.308 4.350 -0.042 RESID 104 (D): CA 57.307 57.307 57.465 -0.159 RESID 104 (D): CB 40.978 40.978 40.694 0.284 RESID 104 (D): H 8.517 8.517 8.061 0.456 RESID 105 (A): N 122.884 122.884 121.500 1.384 RESID 105 (A): HA 4.080 4.080 4.093 -0.013 RESID 105 (A): CA 55.104 55.104 54.932 0.172 RESID 105 (A): CB 18.337 18.337 18.427 -0.090 RESID 105 (A): H 7.953 7.953 7.633 0.320 RESID 106 (M): N 118.710 118.710 118.635 0.075 RESID 106 (M): HA 3.987 3.987 4.075 -0.088 RESID 106 (M): CA 59.704 59.704 58.899 0.805 RESID 106 (M): CB 33.450 33.450 32.764 0.687 RESID 106 (M): H 8.186 8.186 7.677 0.509 RESID 107 (M): N 116.864 116.864 118.301 -1.437 RESID 107 (M): HA 4.446 4.446 4.039 0.407 RESID 107 (M): CA 57.649 57.649 59.279 -1.630 RESID 107 (M): CB 31.359 31.359 32.218 -0.859 RESID 107 (M): H 8.483 8.483 8.163 0.320 RESID 108 (Q): N 117.959 117.959 118.460 -0.501 RESID 108 (Q): HA 4.009 4.009 3.995 0.014 RESID 108 (Q): CA 58.986 58.986 58.698 0.288 RESID 108 (Q): CB 28.520 28.520 28.384 0.136 RESID 108 (Q): H 8.359 8.359 8.361 -0.002 RESID 109 (A): N 121.657 121.657 120.911 0.746 RESID 109 (A): HA 4.139 4.139 4.108 0.031 RESID 109 (A): CA 54.765 54.765 54.696 0.069 RESID 109 (A): CB 18.439 18.439 18.367 0.072 RESID 109 (A): H 7.855 7.855 7.616 0.239 RESID 110 (L): N 116.183 116.183 117.662 -1.479 RESID 110 (L): HA 4.125 4.125 4.112 0.013 RESID 110 (L): CA 57.432 57.432 57.435 -0.003 RESID 110 (L): CB 42.632 42.632 42.241 0.391 RESID 110 (L): H 7.933 7.933 7.536 0.397 RESID 111 (L): CA 55.610 55.610 54.251 1.359 RESID 111 (L): CB 42.892 42.892 41.275 1.617 RESID 112 (G): N 109.198 109.198 108.117 1.081 RESID 112 (G): CA 46.067 46.067 46.917 -0.850 RESID 112 (G): H 7.928 7.928 7.404 0.524 RESID 113 (A): N 124.374 124.374 121.581 2.793 RESID 113 (A): HA 4.263 4.263 4.179 0.084 RESID 113 (A): CA 53.404 53.404 53.758 -0.353 RESID 113 (A): CB 18.713 18.713 18.900 -0.187 RESID 113 (A): H 8.211 8.211 7.920 0.291 RESID 114 (R): N 117.947 117.947 116.930 1.017 RESID 114 (R): HA 4.247 4.247 4.466 -0.219 RESID 114 (R): CA 56.568 56.568 54.762 1.806 RESID 114 (R): CB 30.389 30.389 30.720 -0.331 RESID 114 (R): H 7.974 7.974 7.519 0.455 RESID 115 (A): N 123.079 123.079 121.687 1.392 RESID 115 (A): HA 4.216 4.216 4.215 0.001 RESID 115 (A): CA 52.783 52.783 51.978 0.805 RESID 115 (A): CB 18.915 18.915 19.883 -0.968 RESID 115 (A): H 7.969 7.969 7.510 0.459 RESID 116 (K): N 120.562 120.562 122.734 -2.172 RESID 116 (K): HA 4.239 4.239 3.957 0.282 RESID 116 (K): CA 57.421 57.421 59.548 -2.127 RESID 116 (K): CB 33.373 33.373 32.249 1.124 RESID 116 (K): H 8.310 8.310 8.672 -0.362 RESID 117 (E): N 121.115 121.115 118.544 2.571 RESID 117 (E): HA 4.259 4.259 4.090 0.169 RESID 117 (E): CA 57.347 57.347 58.730 -1.383 RESID 117 (E): CB 30.037 30.037 29.013 1.024 RESID 117 (E): H 8.646 8.646 8.333 0.313 RESID 118 (S): N 115.616 115.616 113.932 1.684 RESID 118 (S): HA 4.322 4.322 4.244 0.078 RESID 118 (S): CA 59.082 59.082 61.221 -2.139 RESID 118 (S): CB 63.624 63.624 63.509 0.115 RESID 118 (S): H 8.346 8.346 7.732 0.614 RESID 119 (L): N 122.984 122.984 122.242 0.742 RESID 119 (L): HA 4.308 4.308 4.494 -0.186 RESID 119 (L): CA 55.503 55.503 54.984 0.519 RESID 119 (L): CB 42.261 42.261 42.111 0.150 RESID 119 (L): H 7.970 7.970 7.397 0.573 RESID 120 (D): N 120.516 120.516 120.115 0.401 RESID 120 (D): HA 4.610 4.610 4.397 0.213 RESID 120 (D): CA 54.452 54.452 56.109 -1.657 RESID 120 (D): CB 41.020 41.020 41.716 -0.696 RESID 120 (D): H 8.149 8.149 7.646 0.503 RESID 121 (L): N 122.598 122.598 124.821 -2.223 RESID 121 (L): HA 4.275 4.275 4.408 -0.133 RESID 121 (L): CA 56.021 56.021 55.474 0.547 RESID 121 (L): CB 42.054 42.054 42.942 -0.888 RESID 121 (L): H 8.111 8.111 8.026 0.085 RESID 122 (R): N 119.425 119.425 122.557 -3.132 RESID 122 (R): HA 4.247 4.247 4.242 0.005 RESID 122 (R): CA 56.615 56.615 56.321 0.294 RESID 122 (R): CB 30.436 30.436 30.994 -0.558 RESID 122 (R): H 8.131 8.131 8.081 0.050 RESID 123 (A): CA 53.144 53.144 51.927 1.217 RESID 123 (A): CB 19.123 19.123 19.602 -0.479 RESID 124 (H): N 117.075 117.075 121.658 -4.583 RESID 124 (H): CA 56.097 56.097 56.222 -0.125 RESID 124 (H): CB 30.425 30.425 30.566 -0.141 RESID 124 (H): H 8.185 8.185 9.013 -0.828 RESID 125 (L): HA 4.354 4.354 4.679 -0.325 RESID 125 (L): CA 55.257 55.257 54.386 0.871 RESID 125 (L): CB 42.301 42.301 43.114 -0.813 N HA C CA CB H RESID -7 (G): 2.945 ----- ----- -0.856 ----- -0.047 RESID 0 (D): -0.015 0.335 ----- -1.048 0.569 -0.508 RESID 1 (M): 0.320 0.315 ----- -3.095 0.203 0.385 RESID 2 (D): -0.371 0.093 ----- -1.646 1.151 ----- RESID 3 (D): -0.081 0.033 ----- -1.225 0.098 0.031 RESID 4 (I): -0.089 0.192 ----- -1.240 -0.227 0.333 RESID 5 (Y): 0.168 0.404 ----- -1.802 -0.784 -0.765 RESID 6 (K): 0.564 0.160 ----- -0.102 0.005 -0.179 RESID 7 (A): -0.336 0.127 ----- -0.318 0.081 0.182 RESID 8 (A): -1.220 0.260 ----- -0.221 0.565 -0.068 RESID 9 (V): 0.089 0.056 ----- -0.290 0.615 0.408 RESID 10 (E): 0.716 0.112 ----- -0.485 0.204 0.124 RESID 11 (Q): -1.422 0.114 ----- -1.524 -0.645 -0.141 RESID 12 (L): 0.426 0.004 ----- 1.404 0.629 -0.714 RESID 13 (T): -0.514 0.034 ----- 0.142 0.537 0.783 RESID 14 (E): 0.254 -0.010 ----- -0.890 0.220 0.048 RESID 15 (E): -1.514 -0.043 ----- 1.111 0.118 0.126 RESID 16 (Q): -0.502 -0.220 ----- 0.332 1.020 0.123 RESID 17 (K): -0.685 0.160 ----- 1.966 -0.146 0.460 RESID 18 (N): -0.529 0.047 ----- -0.035 -0.512 0.604 RESID 19 (E): 3.272 0.148 ----- 0.164 -0.219 0.147 RESID 20 (F): -1.897 0.589 ----- -0.895 -0.469 -0.254 RESID 21 (K): 1.485 -0.095 ----- -0.521 -0.176 0.643 RESID 22 (A): 0.882 0.069 ----- ----- -0.299 0.333 RESID 23 (A): -1.452 0.018 ----- 0.546 0.769 0.436 RESID 24 (F): 2.155 -0.246 ----- 1.094 0.343 0.587 RESID 25 (D): -2.731 -0.011 ----- -0.596 -1.020 0.610 RESID 26 (I): -0.745 0.081 ----- -0.525 -0.592 -0.260 RESID 27 (F): 4.161 ----- ----- -0.435 1.680 0.487 RESID 28 (V): -6.423 0.124 ----- 0.743 1.027 0.232 RESID 29 (L): 3.272 -0.066 ----- 1.507 -0.706 0.086 RESID 30 (G): 0.485 ----- ----- 0.662 ----- 0.337 RESID 31 (A): 0.647 0.326 ----- 0.101 1.017 0.604 RESID 32 (E): 0.943 0.057 ----- 0.234 0.185 0.297 RESID 33 (D): -0.899 0.125 ----- -0.453 1.649 0.108 RESID 34 (G): -3.071 ----- ----- 0.910 ----- -0.006 RESID 35 (S): 0.199 0.243 ----- 1.121 -0.608 -0.702 RESID 36 (I): -3.352 -0.303 ----- 0.910 1.991 0.563 RESID 37 (S): 4.849 0.247 ----- 0.245 1.564 1.241 RESID 38 (T): -4.388 0.472 ----- -0.057 -0.392 -0.018 RESID 39 (K): 2.445 0.031 ----- 0.112 0.320 -0.118 RESID 40 (E): 0.651 0.277 ----- 1.831 1.333 -0.580 RESID 41 (L): -1.349 0.115 ----- 0.580 0.400 0.638 RESID 42 (G): -0.725 ----- ----- 0.985 ----- 0.002 RESID 43 (K): -1.024 0.049 ----- 0.576 0.272 -0.396 RESID 44 (V): -0.116 -0.015 ----- 0.718 0.625 0.347 RESID 45 (M): -1.394 0.260 ----- -1.870 -0.908 0.806 RESID 46 (R): -0.800 0.202 ----- 0.397 -0.197 -0.528 RESID 47 (M): 2.190 0.030 ----- 0.863 0.276 -0.066 RESID 48 (L): 1.026 0.130 ----- -1.095 -0.216 -0.088 RESID 49 (G): 1.735 ----- ----- 1.405 ----- 0.017 RESID 50 (Q): -2.101 0.060 ----- -1.759 0.218 0.229 RESID 51 (N): -2.895 0.081 ----- 0.947 -0.135 -0.014 RESID 52 (P): ----- -0.022 ----- ----- ----- ----- RESID 53 (T): 1.299 ----- ----- ----- ----- 0.889 RESID 54 (P): ----- -0.029 ----- 0.641 0.066 ----- RESID 55 (E): -0.523 0.011 ----- 0.902 -0.386 -0.192 RESID 56 (E): 2.294 -0.073 ----- 0.233 0.739 0.201 RESID 57 (L): -3.108 -0.014 ----- -1.308 1.001 0.528 RESID 58 (Q): -0.360 -0.326 ----- -0.441 0.265 -0.375 RESID 59 (E): -1.539 0.016 ----- 0.328 0.342 0.199 RESID 60 (M): -2.644 -0.011 ----- 0.181 1.821 -0.420 RESID 61 (I): -1.489 0.057 ----- -2.216 -0.478 -0.269 RESID 62 (D): -0.864 -0.069 ----- 0.428 0.436 0.478 RESID 63 (E): -2.705 -0.119 ----- 0.259 0.390 -0.268 RESID 64 (V): -4.300 0.285 ----- -2.368 0.460 -0.425 RESID 65 (D): 1.934 0.149 ----- -2.301 -0.749 -0.087 RESID 66 (E): 4.321 -0.008 ----- 0.126 0.458 -0.514 RESID 67 (D): -0.435 -0.051 ----- -0.472 -0.378 0.018 RESID 68 (G): 0.343 ----- ----- 1.052 ----- -0.356 RESID 69 (S): -0.010 -0.055 ----- 0.568 0.457 -0.102 RESID 70 (G): 4.211 ----- ----- -0.192 ----- 1.256 RESID 71 (T): -4.231 0.213 ----- -1.549 1.011 0.063 RESID 72 (V): 8.992 0.004 ----- 1.728 0.169 1.753 RESID 73 (D): 0.532 0.244 ----- -2.733 0.035 0.395 RESID 74 (F): -3.238 -0.453 ----- -1.655 -0.486 -0.522 RESID 75 (D): -1.705 -0.151 ----- -0.154 -0.010 -1.042 RESID 76 (E): 0.269 -0.136 ----- -0.775 0.791 -0.171 RESID 77 (F): 0.060 -0.574 ----- -0.268 0.663 -0.125 RESID 78 (L): 0.711 -0.569 ----- -0.114 0.135 0.294 RESID 79 (V): -3.298 -0.258 ----- -0.564 0.067 -0.324 RESID 80 (M): 0.259 -0.158 ----- -1.300 -1.177 -0.634 RESID 81 (M): ----- ----- ----- ----- ----- 0.781 RESID 86 (K): -3.907 0.348 ----- -2.150 0.227 -0.619 RESID 87 (D): 0.952 0.250 ----- -2.077 0.858 -0.337 RESID 88 (D): 2.776 0.199 ----- -2.549 0.733 -0.062 RESID 89 (S): 1.367 0.086 ----- -1.440 0.522 0.303 RESID 90 (E): 0.409 0.125 ----- -1.047 -0.484 0.040 RESID 91 (N): 3.318 -0.161 ----- 1.185 -0.755 0.135 RESID 95 (Q): ----- -0.557 ----- 1.039 -0.593 ----- RESID 96 (G): 1.539 ----- ----- -0.312 ----- -0.420 RESID 97 (R): -1.439 0.014 ----- 0.068 0.803 -0.014 RESID 99 (V): ----- -0.133 ----- 0.302 -1.937 ----- RESID 100 (R): -0.796 0.005 ----- -0.180 ----- -0.228 RESID 102 (S): ----- -0.215 ----- 0.132 -0.038 ----- RESID 103 (A): -5.299 -0.064 ----- 1.120 -0.115 0.276 RESID 104 (D): -3.052 -0.042 ----- -0.159 0.284 0.456 RESID 105 (A): 1.384 -0.013 ----- 0.172 -0.090 0.320 RESID 106 (M): 0.075 -0.088 ----- 0.805 0.687 0.509 RESID 107 (M): -1.437 0.407 ----- -1.630 -0.859 0.320 RESID 108 (Q): -0.501 0.014 ----- 0.288 0.136 -0.002 RESID 109 (A): 0.746 0.031 ----- 0.069 0.072 0.239 RESID 110 (L): -1.479 0.013 ----- -0.003 0.391 0.397 RESID 111 (L): ----- ----- ----- 1.359 1.617 ----- RESID 112 (G): 1.081 ----- ----- -0.850 ----- 0.524 RESID 113 (A): 2.793 0.084 ----- -0.353 -0.187 0.291 RESID 114 (R): 1.017 -0.219 ----- 1.806 -0.331 0.455 RESID 115 (A): 1.392 0.001 ----- 0.805 -0.968 0.459 RESID 116 (K): -2.172 0.282 ----- -2.127 1.124 -0.362 RESID 117 (E): 2.571 0.169 ----- -1.383 1.024 0.313 RESID 118 (S): 1.684 0.078 ----- -2.139 0.115 0.614 RESID 119 (L): 0.742 -0.186 ----- 0.519 0.150 0.573 RESID 120 (D): 0.401 0.213 ----- -1.657 -0.696 0.503 RESID 121 (L): -2.223 -0.133 ----- 0.547 -0.888 0.085 RESID 122 (R): -3.132 0.005 ----- 0.294 -0.558 0.050 RESID 123 (A): ----- ----- ----- 1.217 -0.479 ----- RESID 124 (H): -4.583 ----- ----- -0.125 -0.141 -0.828 RESID 125 (L): ----- -0.325 ----- 0.871 -0.813 ----- DATA CS_STAT_INFO N RMS: 2.285 ppm Count: 114 Average Difference: 0.104 +/- 2.293 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 126 Average Difference: -0.076 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 120 Average Difference: 0.258 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 0.711 ppm Count: 110 Average Difference: -0.162 +/- 0.696 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 115 Average Difference: -0.091 +/- 0.457 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID -9 (H): CB 30.577 30.577 27.925 2.652 RESID -7 (G): N 108.818 108.818 105.779 3.039 RESID -7 (G): CA 45.184 45.184 44.349 0.835 RESID -7 (G): H 8.330 8.330 7.574 0.756 RESID 0 (D): N 115.716 115.716 116.677 -0.961 RESID 0 (D): HA 4.488 4.488 4.287 0.201 RESID 0 (D): CA 58.683 58.683 59.133 -0.450 RESID 0 (D): CB 63.996 63.996 63.611 0.385 RESID 0 (D): H 8.155 8.155 7.649 0.506 RESID 1 (M): N 121.815 121.815 119.470 2.345 RESID 1 (M): HA 4.450 4.450 4.700 -0.250 RESID 1 (M): CA 55.996 55.996 54.528 1.468 RESID 1 (M): CB 32.334 32.334 31.950 0.384 RESID 1 (M): H 8.553 8.553 8.514 0.039 RESID 2 (D): N 119.828 119.828 120.995 -1.167 RESID 2 (D): HA 4.481 4.481 4.395 0.086 RESID 2 (D): CA 56.123 56.123 57.459 -1.336 RESID 2 (D): CB 41.111 41.111 40.053 1.058 RESID 3 (D): N 119.912 119.912 120.465 -0.553 RESID 3 (D): HA 4.476 4.476 4.449 0.027 RESID 3 (D): CA 56.220 56.220 57.044 -0.824 RESID 3 (D): CB 40.942 40.942 40.123 0.819 RESID 3 (D): H 8.098 8.098 8.551 -0.453 RESID 4 (I): N 120.617 120.617 120.392 0.225 RESID 4 (I): HA 3.847 3.847 3.683 0.164 RESID 4 (I): CA 63.837 63.837 64.115 -0.278 RESID 4 (I): CB 37.788 37.788 37.596 0.191 RESID 4 (I): H 7.897 7.897 7.731 0.167 RESID 5 (Y): N 121.116 121.116 119.193 1.923 RESID 5 (Y): HA 4.308 4.308 3.885 0.423 RESID 5 (Y): CA 60.251 60.251 62.737 -2.486 RESID 5 (Y): CB 37.589 37.589 37.761 -0.172 RESID 5 (Y): H 7.961 7.961 7.812 0.149 RESID 6 (K): N 120.005 120.005 119.029 0.976 RESID 6 (K): HA 3.923 3.923 3.919 0.004 RESID 6 (K): CA 59.544 59.544 59.655 -0.111 RESID 6 (K): CB 32.355 32.355 32.281 0.074 RESID 6 (K): H 8.008 8.008 7.848 0.160 RESID 7 (A): N 120.589 120.589 121.827 -1.238 RESID 7 (A): HA 4.154 4.154 4.407 -0.253 RESID 7 (A): CA 54.517 54.517 54.671 -0.154 RESID 7 (A): CB 18.086 18.086 18.399 -0.313 RESID 7 (A): H 7.816 7.816 7.869 -0.053 RESID 8 (A): N 120.065 120.065 121.845 -1.780 RESID 8 (A): HA 4.154 4.154 3.970 0.184 RESID 8 (A): CA 54.698 54.698 55.168 -0.470 RESID 8 (A): CB 18.483 18.483 18.061 0.422 RESID 8 (A): H 7.622 7.622 8.394 -0.772 RESID 9 (V): N 118.101 118.101 118.057 0.044 RESID 9 (V): HA 3.559 3.559 3.600 -0.041 RESID 9 (V): CA 66.034 66.034 67.022 -0.988 RESID 9 (V): CB 31.682 31.682 31.310 0.372 RESID 9 (V): H 7.974 7.974 7.818 0.156 RESID 10 (E): N 118.217 118.217 117.799 0.418 RESID 10 (E): HA 4.127 4.127 4.031 0.096 RESID 10 (E): CA 58.269 58.269 58.752 -0.483 RESID 10 (E): CB 29.564 29.564 29.723 -0.159 RESID 10 (E): H 7.682 7.682 7.597 0.085 RESID 11 (Q): N 114.903 114.903 116.594 -1.691 RESID 11 (Q): HA 4.323 4.323 4.205 0.118 RESID 11 (Q): CA 55.652 55.652 57.122 -1.470 RESID 11 (Q): CB 29.447 29.447 29.909 -0.462 RESID 11 (Q): H 7.404 7.404 7.885 -0.480 RESID 12 (L): N 120.467 120.467 120.287 0.180 RESID 12 (L): HA 4.582 4.582 4.267 0.315 RESID 12 (L): CA 54.997 54.997 54.871 0.126 RESID 12 (L): CB 43.566 43.566 42.599 0.967 RESID 12 (L): H 7.354 7.354 8.223 -0.869 RESID 13 (T): N 113.431 113.431 110.104 3.327 RESID 13 (T): HA 4.462 4.462 4.640 -0.178 RESID 13 (T): CA 60.759 60.759 59.364 1.395 RESID 13 (T): CB 71.101 71.101 71.597 -0.497 RESID 13 (T): H 8.844 8.844 7.761 1.083 RESID 14 (E): N 121.790 121.790 120.298 1.492 RESID 14 (E): HA 3.963 3.963 4.061 -0.098 RESID 14 (E): CA 59.874 59.874 60.223 -0.349 RESID 14 (E): CB 29.318 29.318 29.322 -0.004 RESID 14 (E): H 9.013 9.013 9.004 0.009 RESID 15 (E): N 117.495 117.495 119.764 -2.269 RESID 15 (E): HA 4.060 4.060 4.087 -0.027 RESID 15 (E): CA 60.332 60.332 59.303 1.029 RESID 15 (E): CB 29.176 29.176 29.093 0.083 RESID 15 (E): H 8.653 8.653 8.049 0.604 RESID 16 (Q): N 119.205 119.205 117.606 1.599 RESID 16 (Q): HA 3.857 3.857 4.327 -0.470 RESID 16 (Q): CA 58.948 58.948 58.447 0.501 RESID 16 (Q): CB 29.731 29.731 28.639 1.092 RESID 16 (Q): H 7.839 7.839 7.675 0.164 RESID 17 (K): N 119.027 119.027 119.778 -0.751 RESID 17 (K): HA 4.024 4.024 4.175 -0.151 RESID 17 (K): CA 61.688 61.688 60.613 1.075 RESID 17 (K): CB 32.056 32.056 32.202 -0.146 RESID 17 (K): H 8.539 8.539 8.383 0.156 RESID 18 (N): N 117.428 117.428 118.891 -1.463 RESID 18 (N): HA 4.562 4.562 4.440 0.122 RESID 18 (N): CA 56.173 56.173 56.795 -0.622 RESID 18 (N): CB 37.804 37.804 38.794 -0.990 RESID 18 (N): H 8.552 8.552 8.500 0.052 RESID 19 (E): N 123.611 123.611 118.841 4.770 RESID 19 (E): HA 4.205 4.205 4.073 0.132 RESID 19 (E): CA 59.798 59.798 59.062 0.737 RESID 19 (E): CB 29.406 29.406 29.107 0.299 RESID 19 (E): H 8.012 8.012 7.964 0.048 RESID 20 (F): N 117.357 117.357 122.549 -5.192 RESID 20 (F): HA 4.854 4.854 4.312 0.542 RESID 20 (F): CA 60.733 60.733 60.937 -0.204 RESID 20 (F): CB 38.322 38.322 39.038 -0.717 RESID 20 (F): H 8.320 8.320 7.948 0.372 RESID 21 (K): N 122.064 122.064 119.314 2.750 RESID 21 (K): HA 4.025 4.025 3.001 1.024 RESID 21 (K): CA 58.674 58.674 59.465 -0.791 RESID 21 (K): CB 31.684 31.684 31.972 -0.288 RESID 21 (K): H 8.864 8.864 8.241 0.623 RESID 22 (A): N 121.827 121.827 121.371 0.456 RESID 22 (A): HA 4.213 4.213 4.048 0.165 RESID 22 (A): CB 17.731 17.731 18.294 -0.563 RESID 22 (A): H 8.009 8.009 7.548 0.461 RESID 23 (A): N 119.945 119.945 121.611 -1.666 RESID 23 (A): HA 4.129 4.129 4.065 0.064 RESID 23 (A): CA 55.339 55.339 54.831 0.508 RESID 23 (A): CB 18.986 18.986 18.503 0.483 RESID 23 (A): H 8.178 8.178 8.048 0.130 RESID 24 (F): N 121.275 121.275 119.074 2.201 RESID 24 (F): HA 3.538 3.538 4.056 -0.518 RESID 24 (F): CA 62.413 62.413 61.589 0.824 RESID 24 (F): CB 39.741 39.741 38.983 0.758 RESID 24 (F): H 8.925 8.925 8.779 0.146 RESID 25 (D): N 117.407 117.407 119.976 -2.569 RESID 25 (D): HA 4.264 4.264 4.233 0.031 RESID 25 (D): CA 57.014 57.014 57.642 -0.628 RESID 25 (D): CB 39.897 39.897 40.249 -0.352 RESID 25 (D): H 8.714 8.714 8.408 0.306 RESID 26 (I): N 119.320 119.320 119.539 -0.219 RESID 26 (I): HA 3.817 3.817 3.582 0.235 RESID 26 (I): CA 63.414 63.414 64.434 -1.020 RESID 26 (I): CB 37.442 37.442 37.825 -0.383 RESID 26 (I): H 7.337 7.337 7.448 -0.111 RESID 27 (F): N 123.734 123.734 115.476 8.258 RESID 27 (F): CA 60.576 60.576 60.312 0.264 RESID 27 (F): CB 40.618 40.618 39.082 1.536 RESID 27 (F): H 8.139 8.139 7.685 0.454 RESID 28 (V): N 105.007 105.007 112.752 -7.745 RESID 28 (V): HA 4.083 4.083 3.855 0.228 RESID 28 (V): CA 61.156 61.156 62.177 -1.021 RESID 28 (V): CB 31.392 31.392 31.384 0.008 RESID 28 (V): H 7.505 7.505 7.597 -0.092 RESID 29 (L): N 126.175 126.175 122.251 3.924 RESID 29 (L): HA 4.095 4.095 3.986 0.109 RESID 29 (L): CA 57.496 57.496 56.030 1.466 RESID 29 (L): CB 41.575 41.575 41.246 0.329 RESID 29 (L): H 7.274 7.274 7.389 -0.115 RESID 30 (G): N 113.173 113.173 111.269 1.904 RESID 30 (G): CA 45.540 45.540 44.678 0.862 RESID 30 (G): H 8.950 8.950 8.197 0.753 RESID 31 (A): N 124.109 124.109 124.311 -0.202 RESID 31 (A): HA 4.457 4.457 4.292 0.165 RESID 31 (A): CA 52.228 52.228 51.974 0.254 RESID 31 (A): CB 19.922 19.922 19.090 0.832 RESID 31 (A): H 8.131 8.131 7.536 0.595 RESID 32 (E): N 124.956 124.956 123.887 1.069 RESID 32 (E): HA 4.100 4.100 4.047 0.053 RESID 32 (E): CA 59.093 59.093 58.907 0.185 RESID 32 (E): CB 29.886 29.886 29.740 0.146 RESID 32 (E): H 9.204 9.204 8.974 0.230 RESID 33 (D): N 115.544 115.544 118.671 -3.127 RESID 33 (D): HA 4.765 4.765 4.513 0.252 RESID 33 (D): CA 53.071 53.071 54.745 -1.674 RESID 33 (D): CB 41.383 41.383 40.865 0.517 RESID 33 (D): H 8.156 8.156 8.384 -0.228 RESID 34 (G): N 105.580 105.580 105.017 0.563 RESID 34 (G): CA 46.739 46.739 45.146 1.593 RESID 34 (G): H 7.582 7.582 8.399 -0.817 RESID 35 (S): N 113.292 113.292 113.186 0.106 RESID 35 (S): HA 4.960 4.960 4.813 0.147 RESID 35 (S): CA 57.390 57.390 56.340 1.050 RESID 35 (S): CB 66.240 66.240 66.095 0.145 RESID 35 (S): H 7.584 7.584 7.471 0.113 RESID 36 (I): N 119.513 119.513 122.739 -3.226 RESID 36 (I): HA 3.763 3.763 4.195 -0.432 RESID 36 (I): CA 63.288 63.288 62.199 1.089 RESID 36 (I): CB 39.605 39.605 37.886 1.720 RESID 36 (I): H 9.028 9.028 8.098 0.930 RESID 37 (S): N 126.146 126.146 122.974 3.172 RESID 37 (S): HA 5.198 5.198 4.852 0.346 RESID 37 (S): CA 57.010 57.010 56.512 0.498 RESID 37 (S): CB 67.563 67.563 65.998 1.565 RESID 37 (S): H 9.571 9.571 8.370 1.201 RESID 38 (T): N 111.059 111.059 115.472 -4.413 RESID 38 (T): HA 4.514 4.514 4.070 0.444 RESID 38 (T): CA 66.653 66.653 65.309 1.344 RESID 38 (T): CB 68.362 68.362 68.536 -0.174 RESID 38 (T): H 8.794 8.794 8.847 -0.053 RESID 39 (K): N 123.369 123.369 120.685 2.684 RESID 39 (K): HA 4.056 4.056 4.019 0.037 RESID 39 (K): CA 59.766 59.766 59.884 -0.118 RESID 39 (K): CB 32.203 32.203 32.210 -0.007 RESID 39 (K): H 8.044 8.044 7.593 0.451 RESID 40 (E): N 119.970 119.970 119.280 0.690 RESID 40 (E): HA 4.174 4.174 4.193 -0.019 RESID 40 (E): CA 61.272 61.272 58.951 2.321 RESID 40 (E): CB 30.192 30.192 29.513 0.679 RESID 40 (E): H 7.714 7.714 7.870 -0.156 RESID 41 (L): N 119.088 119.088 120.297 -1.209 RESID 41 (L): HA 4.249 4.249 4.106 0.143 RESID 41 (L): CA 57.871 57.871 57.569 0.302 RESID 41 (L): CB 42.236 42.236 41.820 0.416 RESID 41 (L): H 8.375 8.375 7.978 0.397 RESID 42 (G): N 106.311 106.311 107.753 -1.442 RESID 42 (G): CA 48.231 48.231 47.373 0.858 RESID 42 (G): H 8.581 8.581 8.746 -0.165 RESID 43 (K): N 120.717 120.717 122.510 -1.793 RESID 43 (K): HA 3.971 3.971 4.064 -0.093 RESID 43 (K): CA 60.040 60.040 59.080 0.960 RESID 43 (K): CB 32.393 32.393 32.260 0.133 RESID 43 (K): H 7.293 7.293 7.686 -0.393 RESID 44 (V): N 119.884 119.884 120.661 -0.777 RESID 44 (V): HA 3.641 3.641 3.704 -0.063 RESID 44 (V): CA 66.444 66.444 67.027 -0.583 RESID 44 (V): CB 32.056 32.056 31.861 0.195 RESID 44 (V): H 7.560 7.560 7.750 -0.190 RESID 45 (M): N 117.256 117.256 117.780 -0.524 RESID 45 (M): HA 4.179 4.179 4.155 0.024 RESID 45 (M): CA 57.934 57.934 57.602 0.332 RESID 45 (M): CB 31.407 31.407 31.380 0.027 RESID 45 (M): H 8.575 8.575 8.554 0.021 RESID 46 (R): N 118.652 118.652 121.034 -2.382 RESID 46 (R): HA 4.594 4.594 4.212 0.382 RESID 46 (R): CA 59.423 59.423 59.448 -0.025 RESID 46 (R): CB 29.860 29.860 30.176 -0.316 RESID 46 (R): H 8.080 8.080 8.312 -0.233 RESID 47 (M): N 122.632 122.632 118.207 4.425 RESID 47 (M): HA 4.179 4.179 4.191 -0.012 RESID 47 (M): CA 59.178 59.178 58.489 0.689 RESID 47 (M): CB 32.669 32.669 32.738 -0.069 RESID 47 (M): H 7.864 7.864 7.751 0.113 RESID 48 (L): N 117.884 117.884 117.471 0.413 RESID 48 (L): HA 4.362 4.362 4.208 0.154 RESID 48 (L): CA 54.538 54.538 55.554 -1.016 RESID 48 (L): CB 41.818 41.818 42.358 -0.540 RESID 48 (L): H 7.485 7.485 7.717 -0.232 RESID 49 (G): N 107.912 107.912 105.741 2.171 RESID 49 (G): CA 45.963 45.963 44.580 1.383 RESID 49 (G): H 7.884 7.884 7.576 0.308 RESID 50 (Q): N 117.606 117.606 120.690 -3.084 RESID 50 (Q): HA 4.501 4.501 4.598 -0.097 RESID 50 (Q): CA 53.392 53.392 54.472 -1.080 RESID 50 (Q): CB 30.773 30.773 31.720 -0.947 RESID 50 (Q): H 8.096 8.096 8.353 -0.257 RESID 51 (N): N 116.663 116.663 121.219 -4.556 RESID 51 (N): HA 5.122 5.122 5.063 0.059 RESID 51 (N): CA 51.230 51.230 50.398 0.832 RESID 51 (N): CB 39.146 39.146 38.039 1.107 RESID 51 (N): H 8.693 8.693 8.547 0.146 RESID 52 (P): HA 4.689 4.689 4.543 0.146 RESID 53 (T): N 113.865 113.865 114.921 -1.056 RESID 53 (T): H 8.985 8.985 8.245 0.740 RESID 54 (P): HA 4.186 4.186 4.191 -0.005 RESID 54 (P): CA 66.262 66.262 65.689 0.573 RESID 54 (P): CB 31.890 31.890 31.967 -0.077 RESID 55 (E): N 117.475 117.475 117.124 0.351 RESID 55 (E): HA 4.044 4.044 4.020 0.024 RESID 55 (E): CA 60.615 60.615 59.957 0.658 RESID 55 (E): CB 28.735 28.735 29.302 -0.567 RESID 55 (E): H 8.785 8.785 8.975 -0.190 RESID 56 (E): N 121.699 121.699 119.697 2.002 RESID 56 (E): HA 4.024 4.024 4.081 -0.057 RESID 56 (E): CA 59.255 59.255 58.984 0.271 RESID 56 (E): CB 30.096 30.096 29.654 0.442 RESID 56 (E): H 7.815 7.815 7.635 0.180 RESID 57 (L): N 118.421 118.421 120.150 -1.729 RESID 57 (L): HA 4.013 4.013 4.002 0.011 RESID 57 (L): CA 56.562 56.562 58.082 -1.520 RESID 57 (L): CB 42.732 42.732 41.781 0.951 RESID 57 (L): H 8.246 8.246 8.017 0.229 RESID 58 (Q): N 118.349 118.349 119.301 -0.952 RESID 58 (Q): HA 3.697 3.697 3.890 -0.193 RESID 58 (Q): CA 58.337 58.337 59.412 -1.075 RESID 58 (Q): CB 28.568 28.568 28.701 -0.133 RESID 58 (Q): H 8.003 8.003 8.344 -0.341 RESID 59 (E): N 119.049 119.049 119.976 -0.927 RESID 59 (E): HA 4.097 4.097 3.999 0.098 RESID 59 (E): CA 59.641 59.641 59.347 0.293 RESID 59 (E): CB 29.621 29.621 29.528 0.093 RESID 59 (E): H 7.979 7.979 7.864 0.115 RESID 60 (M): N 117.492 117.492 118.699 -1.207 RESID 60 (M): HA 4.083 4.083 4.119 -0.036 RESID 60 (M): CA 59.764 59.764 59.388 0.376 RESID 60 (M): CB 34.533 34.533 32.684 1.849 RESID 60 (M): H 7.776 7.776 8.042 -0.266 RESID 61 (I): N 118.035 118.035 120.700 -2.665 RESID 61 (I): HA 3.717 3.717 3.679 0.038 RESID 61 (I): CA 63.113 63.113 64.859 -1.746 RESID 61 (I): CB 36.290 36.290 37.397 -1.107 RESID 61 (I): H 7.564 7.564 8.141 -0.577 RESID 62 (D): N 119.355 119.355 120.605 -1.250 RESID 62 (D): HA 4.347 4.347 4.343 0.004 RESID 62 (D): CA 57.676 57.676 57.188 0.488 RESID 62 (D): CB 40.352 40.352 40.678 -0.326 RESID 62 (D): H 8.801 8.801 8.006 0.795 RESID 63 (E): N 116.439 116.439 118.486 -2.047 RESID 63 (E): HA 4.063 4.063 4.113 -0.050 RESID 63 (E): CA 58.821 58.821 58.523 0.298 RESID 63 (E): CB 30.124 30.124 29.788 0.336 RESID 63 (E): H 7.702 7.702 7.693 0.009 RESID 64 (V): N 112.796 112.796 118.088 -5.292 RESID 64 (V): HA 4.194 4.194 3.780 0.414 RESID 64 (V): CA 61.611 61.611 65.268 -3.657 RESID 64 (V): CB 32.664 32.664 32.163 0.501 RESID 64 (V): H 7.151 7.151 7.901 -0.750 RESID 65 (D): N 121.138 121.138 119.423 1.715 RESID 65 (D): HA 4.510 4.510 4.506 0.004 RESID 65 (D): CA 53.565 53.565 55.283 -1.718 RESID 65 (D): CB 41.017 41.017 41.268 -0.251 RESID 65 (D): H 7.866 7.866 7.935 -0.069 RESID 66 (E): N 128.324 128.324 125.358 2.966 RESID 66 (E): HA 4.194 4.194 4.083 0.111 RESID 66 (E): CA 58.452 58.452 59.495 -1.043 RESID 66 (E): CB 31.113 31.113 29.795 1.318 RESID 66 (E): H 8.187 8.187 8.823 -0.636 RESID 67 (D): N 114.662 114.662 116.068 -1.406 RESID 67 (D): HA 4.690 4.690 4.588 0.102 RESID 67 (D): CA 52.760 52.760 53.370 -0.610 RESID 67 (D): CB 40.354 40.354 40.602 -0.248 RESID 67 (D): H 8.111 8.111 8.198 -0.087 RESID 68 (G): N 109.084 109.084 107.488 1.596 RESID 68 (G): CA 47.136 47.136 45.689 1.447 RESID 68 (G): H 7.771 7.771 7.956 -0.185 RESID 69 (S): N 117.283 117.283 115.813 1.470 RESID 69 (S): HA 4.217 4.217 4.210 0.007 RESID 69 (S): CA 60.270 60.270 59.550 0.720 RESID 69 (S): CB 64.648 64.648 63.998 0.650 RESID 69 (S): H 8.632 8.632 8.777 -0.145 RESID 70 (G): N 116.242 116.242 109.317 6.925 RESID 70 (G): CA 45.488 45.488 45.147 0.341 RESID 70 (G): H 10.710 10.710 8.351 2.359 RESID 71 (T): N 106.843 106.843 110.705 -3.862 RESID 71 (T): HA 4.941 4.941 4.481 0.460 RESID 71 (T): CA 58.422 58.422 59.736 -1.314 RESID 71 (T): CB 73.822 73.822 72.057 1.765 RESID 71 (T): H 7.551 7.551 7.451 0.100 RESID 72 (V): N 127.231 127.231 123.317 3.914 RESID 72 (V): HA 5.074 5.074 4.678 0.396 RESID 72 (V): CA 61.797 61.797 62.083 -0.285 RESID 72 (V): CB 33.925 33.925 31.901 2.023 RESID 72 (V): H 9.690 9.690 8.618 1.072 RESID 73 (D): N 129.232 129.232 126.241 2.991 RESID 73 (D): HA 5.092 5.092 5.043 0.049 RESID 73 (D): CA 52.381 52.381 53.168 -0.787 RESID 73 (D): CB 42.040 42.040 42.046 -0.006 RESID 73 (D): H 8.828 8.828 9.297 -0.469 RESID 74 (F): N 118.313 118.313 120.187 -1.874 RESID 74 (F): HA 3.281 3.281 4.136 -0.855 RESID 74 (F): CA 61.369 61.369 62.180 -0.811 RESID 74 (F): CB 38.590 38.590 39.531 -0.941 RESID 74 (F): H 8.496 8.496 9.036 -0.540 RESID 75 (D): N 117.592 117.592 118.804 -1.212 RESID 75 (D): HA 3.924 3.924 4.041 -0.117 RESID 75 (D): CA 57.857 57.857 57.837 0.020 RESID 75 (D): CB 39.984 39.984 40.653 -0.669 RESID 75 (D): H 7.708 7.708 8.395 -0.687 RESID 76 (E): N 120.100 120.100 121.277 -1.177 RESID 76 (E): HA 3.919 3.919 4.055 -0.136 RESID 76 (E): CA 58.410 58.410 59.307 -0.897 RESID 76 (E): CB 30.227 30.227 29.721 0.506 RESID 76 (E): H 8.267 8.267 9.391 -1.124 RESID 77 (F): N 122.101 122.101 121.983 0.118 RESID 77 (F): HA 3.691 3.691 4.188 -0.497 RESID 77 (F): CA 60.916 60.916 61.510 -0.594 RESID 77 (F): CB 40.070 40.070 39.374 0.696 RESID 77 (F): H 8.760 8.760 8.839 -0.079 RESID 78 (L): N 120.110 120.110 119.462 0.648 RESID 78 (L): HA 3.227 3.227 3.596 -0.369 RESID 78 (L): CA 58.115 58.115 57.770 0.345 RESID 78 (L): CB 41.610 41.610 41.591 0.019 RESID 78 (L): H 8.404 8.404 8.064 0.340 RESID 79 (V): N 116.259 116.259 118.330 -2.071 RESID 79 (V): HA 3.207 3.207 3.283 -0.076 RESID 79 (V): CA 66.629 66.629 66.459 0.170 RESID 79 (V): CB 31.437 31.437 31.164 0.273 RESID 79 (V): H 7.132 7.132 7.310 -0.178 RESID 80 (M): N 118.429 118.429 117.346 1.083 RESID 80 (M): HA 3.810 3.810 3.957 -0.147 RESID 80 (M): CA 57.828 57.828 58.785 -0.957 RESID 80 (M): CB 31.114 31.114 32.425 -1.311 RESID 80 (M): H 7.191 7.191 7.725 -0.534 RESID 81 (M): H 8.104 8.104 7.735 0.369 RESID 86 (K): N 118.058 118.058 122.287 -4.229 RESID 86 (K): HA 4.300 4.300 3.919 0.381 RESID 86 (K): CA 57.398 57.398 59.943 -2.545 RESID 86 (K): CB 32.846 32.846 32.616 0.230 RESID 86 (K): H 7.750 7.750 8.447 -0.697 RESID 87 (D): N 120.199 120.199 118.228 1.971 RESID 87 (D): HA 4.658 4.658 4.419 0.239 RESID 87 (D): CA 55.117 55.117 57.455 -2.338 RESID 87 (D): CB 41.376 41.376 40.615 0.761 RESID 87 (D): H 8.102 8.102 7.614 0.488 RESID 88 (D): N 121.497 121.497 118.263 3.234 RESID 88 (D): HA 4.690 4.690 4.436 0.254 RESID 88 (D): CA 54.666 54.666 56.514 -1.848 RESID 88 (D): CB 41.157 41.157 40.496 0.661 RESID 88 (D): H 8.363 8.363 8.311 0.052 RESID 89 (S): N 115.602 115.602 114.423 1.179 RESID 89 (S): HA 4.347 4.347 4.153 0.194 RESID 89 (S): CA 59.571 59.571 61.296 -1.725 RESID 89 (S): CB 63.999 63.999 63.170 0.829 RESID 89 (S): H 8.251 8.251 7.939 0.312 RESID 90 (E): N 121.265 121.265 121.588 -0.323 RESID 90 (E): HA 4.230 4.230 4.130 0.100 RESID 90 (E): CA 57.052 57.052 56.614 0.438 RESID 90 (E): CB 29.810 29.810 29.835 -0.025 RESID 90 (E): H 8.331 8.331 7.798 0.533 RESID 91 (N): N 118.544 118.544 119.412 -0.868 RESID 91 (N): HA 4.655 4.655 4.326 0.329 RESID 91 (N): CA 53.461 53.461 54.128 -0.667 RESID 91 (N): CB 39.208 39.208 37.622 1.586 RESID 91 (N): H 8.131 8.131 8.032 0.099 RESID 95 (Q): HA 3.993 3.993 4.584 -0.591 RESID 95 (Q): CA 56.411 56.411 54.020 2.391 RESID 95 (Q): CB 29.282 29.282 28.509 0.773 RESID 96 (G): N 109.372 109.372 109.312 0.060 RESID 96 (G): CA 45.688 45.688 45.152 0.536 RESID 96 (G): H 8.110 8.110 8.238 -0.128 RESID 97 (R): N 120.154 120.154 120.857 -0.703 RESID 97 (R): HA 4.467 4.467 4.249 0.218 RESID 97 (R): CA 55.566 55.566 55.842 -0.276 RESID 97 (R): CB 31.505 31.505 30.512 0.993 RESID 97 (R): H 7.966 7.966 7.937 0.029 RESID 99 (V): HA 4.142 4.142 4.329 -0.187 RESID 99 (V): CA 62.039 62.039 62.558 -0.519 RESID 99 (V): CB 30.875 30.875 34.305 -3.430 RESID 100 (R): N 125.661 125.661 127.767 -2.106 RESID 100 (R): HA 4.501 4.501 4.566 -0.065 RESID 100 (R): CA 55.557 55.557 55.937 -0.380 RESID 100 (R): H 8.379 8.379 8.576 -0.198 RESID 102 (S): HA 4.356 4.356 4.595 -0.238 RESID 102 (S): CA 57.361 57.361 57.057 0.304 RESID 102 (S): CB 65.237 65.237 64.696 0.541 RESID 103 (A): N 125.468 125.468 124.603 0.865 RESID 103 (A): HA 4.011 4.011 4.086 -0.075 RESID 103 (A): CA 55.985 55.985 55.034 0.951 RESID 103 (A): CB 18.593 18.593 18.026 0.567 RESID 103 (A): H 9.148 9.148 8.778 0.370 RESID 104 (D): N 115.217 115.217 119.193 -3.976 RESID 104 (D): HA 4.308 4.308 4.368 -0.060 RESID 104 (D): CA 57.307 57.307 57.176 0.131 RESID 104 (D): CB 40.978 40.978 40.069 0.909 RESID 104 (D): H 8.517 8.517 8.556 -0.039 RESID 105 (A): N 122.884 122.884 123.463 -0.579 RESID 105 (A): HA 4.080 4.080 4.072 0.008 RESID 105 (A): CA 55.104 55.104 54.929 0.175 RESID 105 (A): CB 18.337 18.337 18.599 -0.263 RESID 105 (A): H 7.953 7.953 7.793 0.160 RESID 106 (M): N 118.710 118.710 119.285 -0.575 RESID 106 (M): HA 3.987 3.987 4.056 -0.069 RESID 106 (M): CA 59.704 59.704 59.195 0.509 RESID 106 (M): CB 33.450 33.450 32.685 0.765 RESID 106 (M): H 8.186 8.186 7.939 0.247 RESID 107 (M): N 116.864 116.864 119.406 -2.542 RESID 107 (M): HA 4.446 4.446 3.978 0.468 RESID 107 (M): CA 57.649 57.649 59.537 -1.888 RESID 107 (M): CB 31.359 31.359 32.481 -1.123 RESID 107 (M): H 8.483 8.483 7.777 0.706 RESID 108 (Q): N 117.959 117.959 119.380 -1.421 RESID 108 (Q): HA 4.009 4.009 3.954 0.055 RESID 108 (Q): CA 58.986 58.986 59.154 -0.168 RESID 108 (Q): CB 28.520 28.520 28.819 -0.299 RESID 108 (Q): H 8.359 8.359 8.146 0.213 RESID 109 (A): N 121.657 121.657 122.616 -0.959 RESID 109 (A): HA 4.139 4.139 4.085 0.054 RESID 109 (A): CA 54.765 54.765 54.862 -0.097 RESID 109 (A): CB 18.439 18.439 18.325 0.114 RESID 109 (A): H 7.855 7.855 8.371 -0.516 RESID 110 (L): N 116.183 116.183 119.285 -3.102 RESID 110 (L): HA 4.125 4.125 4.026 0.099 RESID 110 (L): CA 57.432 57.432 57.447 -0.015 RESID 110 (L): CB 42.632 42.632 41.958 0.674 RESID 110 (L): H 7.933 7.933 8.017 -0.084 RESID 111 (L): CA 55.610 55.610 55.938 -0.328 RESID 111 (L): CB 42.892 42.892 43.102 -0.210 RESID 112 (G): N 109.198 109.198 105.472 3.726 RESID 112 (G): CA 46.067 46.067 44.570 1.497 RESID 112 (G): H 7.928 7.928 7.647 0.281 RESID 113 (A): N 124.374 124.374 122.211 2.163 RESID 113 (A): HA 4.263 4.263 4.136 0.127 RESID 113 (A): CA 53.404 53.404 53.801 -0.397 RESID 113 (A): CB 18.713 18.713 18.766 -0.053 RESID 113 (A): H 8.211 8.211 8.473 -0.262 RESID 114 (R): N 117.947 117.947 119.840 -1.893 RESID 114 (R): HA 4.247 4.247 4.309 -0.062 RESID 114 (R): CA 56.568 56.568 56.548 0.020 RESID 114 (R): CB 30.389 30.389 31.244 -0.855 RESID 114 (R): H 7.974 7.974 8.368 -0.394 RESID 115 (A): N 123.079 123.079 126.856 -3.777 RESID 115 (A): HA 4.216 4.216 4.387 -0.171 RESID 115 (A): CA 52.783 52.783 51.836 0.947 RESID 115 (A): CB 18.915 18.915 20.132 -1.217 RESID 115 (A): H 7.969 7.969 8.335 -0.366 RESID 116 (K): N 120.562 120.562 117.745 2.817 RESID 116 (K): HA 4.239 4.239 4.056 0.183 RESID 116 (K): CA 57.421 57.421 57.063 0.358 RESID 116 (K): CB 33.373 33.373 32.389 0.984 RESID 116 (K): H 8.310 8.310 8.288 0.022 RESID 117 (E): N 121.115 121.115 120.027 1.088 RESID 117 (E): HA 4.259 4.259 4.338 -0.079 RESID 117 (E): CA 57.347 57.347 56.892 0.455 RESID 117 (E): CB 30.037 30.037 29.712 0.325 RESID 117 (E): H 8.646 8.646 8.668 -0.022 RESID 118 (S): N 115.616 115.616 115.913 -0.297 RESID 118 (S): HA 4.322 4.322 4.192 0.130 RESID 118 (S): CA 59.082 59.082 61.702 -2.619 RESID 118 (S): CB 63.624 63.624 63.215 0.409 RESID 118 (S): H 8.346 8.346 8.219 0.127 RESID 119 (L): N 122.984 122.984 119.043 3.941 RESID 119 (L): HA 4.308 4.308 4.109 0.199 RESID 119 (L): CA 55.503 55.503 56.273 -0.770 RESID 119 (L): CB 42.261 42.261 42.184 0.077 RESID 119 (L): H 7.970 7.970 7.758 0.212 RESID 120 (D): N 120.516 120.516 117.835 2.681 RESID 120 (D): HA 4.610 4.610 4.690 -0.080 RESID 120 (D): CA 54.452 54.452 53.569 0.883 RESID 120 (D): CB 41.020 41.020 41.803 -0.783 RESID 120 (D): H 8.149 8.149 7.873 0.276 RESID 121 (L): N 122.598 122.598 120.497 2.101 RESID 121 (L): HA 4.275 4.275 3.950 0.325 RESID 121 (L): CA 56.021 56.021 55.734 0.287 RESID 121 (L): CB 42.054 42.054 42.322 -0.268 RESID 121 (L): H 8.111 8.111 8.475 -0.364 RESID 122 (R): N 119.425 119.425 122.259 -2.834 RESID 122 (R): HA 4.247 4.247 4.399 -0.152 RESID 122 (R): CA 56.615 56.615 55.554 1.061 RESID 122 (R): CB 30.436 30.436 32.246 -1.810 RESID 122 (R): H 8.131 8.131 8.258 -0.127 RESID 123 (A): CA 53.144 53.144 53.320 -0.176 RESID 123 (A): CB 19.123 19.123 17.736 1.387 RESID 124 (H): N 117.075 117.075 118.171 -1.096 RESID 124 (H): CA 56.097 56.097 54.545 1.552 RESID 124 (H): CB 30.425 30.425 30.347 0.078 RESID 124 (H): H 8.185 8.185 8.203 -0.018 RESID 125 (L): HA 4.354 4.354 4.125 0.229 RESID 125 (L): CA 55.257 55.257 55.764 -0.507 RESID 125 (L): CB 42.301 42.301 41.903 0.398 N HA C CA CB H RESID -7 (G): 3.039 ----- ----- 0.835 ----- 0.756 RESID 0 (D): -0.961 0.201 ----- -0.450 0.385 0.506 RESID 1 (M): 2.345 -0.250 ----- 1.468 0.384 0.039 RESID 2 (D): -1.167 0.086 ----- -1.336 1.058 ----- RESID 3 (D): -0.553 0.027 ----- -0.824 0.819 -0.453 RESID 4 (I): 0.225 0.164 ----- -0.278 0.191 0.167 RESID 5 (Y): 1.923 0.423 ----- -2.486 -0.172 0.149 RESID 6 (K): 0.976 0.004 ----- -0.111 0.074 0.160 RESID 7 (A): -1.238 -0.253 ----- -0.154 -0.313 -0.053 RESID 8 (A): -1.780 0.184 ----- -0.470 0.422 -0.772 RESID 9 (V): 0.044 -0.041 ----- -0.988 0.372 0.156 RESID 10 (E): 0.418 0.096 ----- -0.483 -0.159 0.085 RESID 11 (Q): -1.691 0.118 ----- -1.470 -0.462 -0.480 RESID 12 (L): 0.180 0.315 ----- 0.126 0.967 -0.869 RESID 13 (T): 3.327 -0.178 ----- 1.395 -0.497 1.083 RESID 14 (E): 1.492 -0.098 ----- -0.349 -0.004 0.009 RESID 15 (E): -2.269 -0.027 ----- 1.029 0.083 0.604 RESID 16 (Q): 1.599 -0.470 ----- 0.501 1.092 0.164 RESID 17 (K): -0.751 -0.151 ----- 1.075 -0.146 0.156 RESID 18 (N): -1.463 0.122 ----- -0.622 -0.990 0.052 RESID 19 (E): 4.770 0.132 ----- 0.737 0.299 0.048 RESID 20 (F): -5.192 0.542 ----- -0.204 -0.717 0.372 RESID 21 (K): 2.750 1.024 ----- -0.791 -0.288 0.623 RESID 22 (A): 0.456 0.165 ----- ----- -0.563 0.461 RESID 23 (A): -1.666 0.064 ----- 0.508 0.483 0.130 RESID 24 (F): 2.201 -0.518 ----- 0.824 0.758 0.146 RESID 25 (D): -2.569 0.031 ----- -0.628 -0.352 0.306 RESID 26 (I): -0.219 0.235 ----- -1.020 -0.383 -0.111 RESID 27 (F): 8.258 ----- ----- 0.264 1.536 0.454 RESID 28 (V): -7.745 0.228 ----- -1.021 0.008 -0.092 RESID 29 (L): 3.924 0.109 ----- 1.466 0.329 -0.115 RESID 30 (G): 1.904 ----- ----- 0.862 ----- 0.753 RESID 31 (A): -0.202 0.165 ----- 0.254 0.832 0.595 RESID 32 (E): 1.069 0.053 ----- 0.185 0.146 0.230 RESID 33 (D): -3.127 0.252 ----- -1.674 0.517 -0.228 RESID 34 (G): 0.563 ----- ----- 1.593 ----- -0.817 RESID 35 (S): 0.106 0.147 ----- 1.050 0.145 0.113 RESID 36 (I): -3.226 -0.432 ----- 1.089 1.720 0.930 RESID 37 (S): 3.172 0.346 ----- 0.498 1.565 1.201 RESID 38 (T): -4.413 0.444 ----- 1.344 -0.174 -0.053 RESID 39 (K): 2.684 0.037 ----- -0.118 -0.007 0.451 RESID 40 (E): 0.690 -0.019 ----- 2.321 0.679 -0.156 RESID 41 (L): -1.209 0.143 ----- 0.302 0.416 0.397 RESID 42 (G): -1.442 ----- ----- 0.858 ----- -0.165 RESID 43 (K): -1.793 -0.093 ----- 0.960 0.133 -0.393 RESID 44 (V): -0.777 -0.063 ----- -0.583 0.195 -0.190 RESID 45 (M): -0.524 0.024 ----- 0.332 0.027 0.021 RESID 46 (R): -2.382 0.382 ----- -0.025 -0.316 -0.233 RESID 47 (M): 4.425 -0.012 ----- 0.689 -0.069 0.113 RESID 48 (L): 0.413 0.154 ----- -1.016 -0.540 -0.232 RESID 49 (G): 2.171 ----- ----- 1.383 ----- 0.308 RESID 50 (Q): -3.084 -0.097 ----- -1.080 -0.947 -0.257 RESID 51 (N): -4.556 0.059 ----- 0.832 1.107 0.146 RESID 52 (P): ----- 0.146 ----- ----- ----- ----- RESID 53 (T): -1.056 ----- ----- ----- ----- 0.740 RESID 54 (P): ----- -0.005 ----- 0.573 -0.077 ----- RESID 55 (E): 0.351 0.024 ----- 0.658 -0.567 -0.190 RESID 56 (E): 2.002 -0.057 ----- 0.271 0.442 0.180 RESID 57 (L): -1.729 0.011 ----- -1.520 0.951 0.229 RESID 58 (Q): -0.952 -0.193 ----- -1.075 -0.133 -0.341 RESID 59 (E): -0.927 0.098 ----- 0.293 0.093 0.115 RESID 60 (M): -1.207 -0.036 ----- 0.376 1.849 -0.266 RESID 61 (I): -2.665 0.038 ----- -1.746 -1.107 -0.577 RESID 62 (D): -1.250 0.004 ----- 0.488 -0.326 0.795 RESID 63 (E): -2.047 -0.050 ----- 0.298 0.336 0.009 RESID 64 (V): -5.292 0.414 ----- -3.657 0.501 -0.750 RESID 65 (D): 1.715 0.004 ----- -1.718 -0.251 -0.069 RESID 66 (E): 2.966 0.111 ----- -1.043 1.318 -0.636 RESID 67 (D): -1.406 0.102 ----- -0.610 -0.248 -0.087 RESID 68 (G): 1.596 ----- ----- 1.447 ----- -0.185 RESID 69 (S): 1.470 0.007 ----- 0.720 0.650 -0.145 RESID 70 (G): 6.925 ----- ----- 0.341 ----- 2.359 RESID 71 (T): -3.862 0.460 ----- -1.314 1.765 0.100 RESID 72 (V): 3.914 0.396 ----- -0.285 2.023 1.072 RESID 73 (D): 2.991 0.049 ----- -0.787 -0.006 -0.469 RESID 74 (F): -1.874 -0.855 ----- -0.811 -0.941 -0.540 RESID 75 (D): -1.212 -0.117 ----- 0.020 -0.669 -0.687 RESID 76 (E): -1.177 -0.136 ----- -0.897 0.506 -1.124 RESID 77 (F): 0.118 -0.497 ----- -0.594 0.696 -0.079 RESID 78 (L): 0.648 -0.369 ----- 0.345 0.019 0.340 RESID 79 (V): -2.071 -0.076 ----- 0.170 0.273 -0.178 RESID 80 (M): 1.083 -0.147 ----- -0.957 -1.311 -0.534 RESID 81 (M): ----- ----- ----- ----- ----- 0.369 RESID 86 (K): -4.229 0.381 ----- -2.545 0.230 -0.697 RESID 87 (D): 1.971 0.239 ----- -2.338 0.761 0.488 RESID 88 (D): 3.234 0.254 ----- -1.848 0.661 0.052 RESID 89 (S): 1.179 0.194 ----- -1.725 0.829 0.312 RESID 90 (E): -0.323 0.100 ----- 0.438 -0.025 0.533 RESID 91 (N): -0.868 0.329 ----- -0.667 1.586 0.099 RESID 95 (Q): ----- -0.591 ----- 2.391 0.773 ----- RESID 96 (G): 0.060 ----- ----- 0.536 ----- -0.128 RESID 97 (R): -0.703 0.218 ----- -0.276 0.993 0.029 RESID 99 (V): ----- -0.187 ----- -0.519 -3.430 ----- RESID 100 (R): -2.106 -0.065 ----- -0.380 ----- -0.198 RESID 102 (S): ----- -0.238 ----- 0.304 0.541 ----- RESID 103 (A): 0.865 -0.075 ----- 0.951 0.567 0.370 RESID 104 (D): -3.976 -0.060 ----- 0.131 0.909 -0.039 RESID 105 (A): -0.579 0.008 ----- 0.175 -0.263 0.160 RESID 106 (M): -0.575 -0.069 ----- 0.509 0.765 0.247 RESID 107 (M): -2.542 0.468 ----- -1.888 -1.123 0.706 RESID 108 (Q): -1.421 0.055 ----- -0.168 -0.299 0.213 RESID 109 (A): -0.959 0.054 ----- -0.097 0.114 -0.516 RESID 110 (L): -3.102 0.099 ----- -0.015 0.674 -0.084 RESID 111 (L): ----- ----- ----- -0.328 -0.210 ----- RESID 112 (G): 3.726 ----- ----- 1.497 ----- 0.281 RESID 113 (A): 2.163 0.127 ----- -0.397 -0.053 -0.262 RESID 114 (R): -1.893 -0.062 ----- 0.020 -0.855 -0.394 RESID 115 (A): -3.777 -0.171 ----- 0.947 -1.217 -0.366 RESID 116 (K): 2.817 0.183 ----- 0.358 0.984 0.022 RESID 117 (E): 1.088 -0.079 ----- 0.455 0.325 -0.022 RESID 118 (S): -0.297 0.130 ----- -2.619 0.409 0.127 RESID 119 (L): 3.941 0.199 ----- -0.770 0.077 0.212 RESID 120 (D): 2.681 -0.080 ----- 0.883 -0.783 0.276 RESID 121 (L): 2.101 0.325 ----- 0.287 -0.268 -0.364 RESID 122 (R): -2.834 -0.152 ----- 1.061 -1.810 -0.127 RESID 123 (A): ----- ----- ----- -0.176 1.387 ----- RESID 124 (H): -1.096 ----- ----- 1.552 0.078 -0.018 RESID 125 (L): ----- 0.229 ----- -0.507 0.398 ----- DATA CS_STAT_INFO N RMS: 2.528 ppm Count: 114 Average Difference: 0.071 +/- 2.539 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 126 Average Difference: -0.082 +/- 0.255 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: 1.098 ppm Count: 120 Average Difference: 0.130 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 0.846 ppm Count: 110 Average Difference: -0.196 +/- 0.827 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 115 Average Difference: -0.098 +/- 0.499 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID -9 (H): CB 30.577 30.577 29.315 1.262 RESID -7 (G): N 108.818 108.818 108.196 0.622 RESID -7 (G): CA 45.184 45.184 44.486 0.698 RESID -7 (G): H 8.330 8.330 8.524 -0.194 RESID 0 (D): N 115.716 115.716 114.390 1.326 RESID 0 (D): HA 4.488 4.488 4.225 0.263 RESID 0 (D): CA 58.683 58.683 58.717 -0.034 RESID 0 (D): CB 63.996 63.996 63.409 0.587 RESID 0 (D): H 8.155 8.155 8.632 -0.477 RESID 1 (M): N 121.815 121.815 119.724 2.091 RESID 1 (M): HA 4.450 4.450 4.623 -0.173 RESID 1 (M): CA 55.996 55.996 56.416 -0.420 RESID 1 (M): CB 32.334 32.334 32.689 -0.355 RESID 1 (M): H 8.553 8.553 8.481 0.072 RESID 2 (D): N 119.828 119.828 122.402 -2.574 RESID 2 (D): HA 4.481 4.481 4.397 0.084 RESID 2 (D): CA 56.123 56.123 57.857 -1.734 RESID 2 (D): CB 41.111 41.111 39.905 1.206 RESID 3 (D): N 119.912 119.912 119.900 0.012 RESID 3 (D): HA 4.476 4.476 4.470 0.006 RESID 3 (D): CA 56.220 56.220 56.832 -0.612 RESID 3 (D): CB 40.942 40.942 40.558 0.384 RESID 3 (D): H 8.098 8.098 7.959 0.139 RESID 4 (I): N 120.617 120.617 120.046 0.571 RESID 4 (I): HA 3.847 3.847 3.688 0.159 RESID 4 (I): CA 63.837 63.837 64.900 -1.063 RESID 4 (I): CB 37.788 37.788 37.990 -0.202 RESID 4 (I): H 7.897 7.897 7.570 0.327 RESID 5 (Y): N 121.116 121.116 120.188 0.928 RESID 5 (Y): HA 4.308 4.308 3.944 0.364 RESID 5 (Y): CA 60.251 60.251 61.787 -1.536 RESID 5 (Y): CB 37.589 37.589 38.227 -0.638 RESID 5 (Y): H 7.961 7.961 8.084 -0.123 RESID 6 (K): N 120.005 120.005 119.407 0.598 RESID 6 (K): HA 3.923 3.923 3.606 0.317 RESID 6 (K): CA 59.544 59.544 59.356 0.188 RESID 6 (K): CB 32.355 32.355 32.352 0.003 RESID 6 (K): H 8.008 8.008 8.055 -0.047 RESID 7 (A): N 120.589 120.589 121.509 -0.920 RESID 7 (A): HA 4.154 4.154 4.065 0.089 RESID 7 (A): CA 54.517 54.517 54.828 -0.311 RESID 7 (A): CB 18.086 18.086 18.310 -0.224 RESID 7 (A): H 7.816 7.816 8.235 -0.419 RESID 8 (A): N 120.065 120.065 121.720 -1.655 RESID 8 (A): HA 4.154 4.154 4.145 0.009 RESID 8 (A): CA 54.698 54.698 54.725 -0.027 RESID 8 (A): CB 18.483 18.483 18.285 0.199 RESID 8 (A): H 7.622 7.622 8.167 -0.545 RESID 9 (V): N 118.101 118.101 118.951 -0.850 RESID 9 (V): HA 3.559 3.559 3.719 -0.160 RESID 9 (V): CA 66.034 66.034 66.644 -0.610 RESID 9 (V): CB 31.682 31.682 30.929 0.753 RESID 9 (V): H 7.974 7.974 7.573 0.401 RESID 10 (E): N 118.217 118.217 119.558 -1.341 RESID 10 (E): HA 4.127 4.127 3.950 0.177 RESID 10 (E): CA 58.269 58.269 59.038 -0.770 RESID 10 (E): CB 29.564 29.564 29.587 -0.023 RESID 10 (E): H 7.682 7.682 7.560 0.122 RESID 11 (Q): N 114.903 114.903 116.485 -1.582 RESID 11 (Q): HA 4.323 4.323 4.154 0.169 RESID 11 (Q): CA 55.652 55.652 57.729 -2.077 RESID 11 (Q): CB 29.447 29.447 29.877 -0.429 RESID 11 (Q): H 7.404 7.404 7.753 -0.349 RESID 12 (L): N 120.467 120.467 119.106 1.361 RESID 12 (L): HA 4.582 4.582 4.918 -0.336 RESID 12 (L): CA 54.997 54.997 53.137 1.860 RESID 12 (L): CB 43.566 43.566 44.595 -1.029 RESID 12 (L): H 7.354 7.354 8.069 -0.715 RESID 13 (T): N 113.431 113.431 113.834 -0.403 RESID 13 (T): HA 4.462 4.462 4.567 -0.105 RESID 13 (T): CA 60.759 60.759 60.434 0.324 RESID 13 (T): CB 71.101 71.101 70.476 0.625 RESID 13 (T): H 8.844 8.844 8.185 0.659 RESID 14 (E): N 121.790 121.790 121.618 0.172 RESID 14 (E): HA 3.963 3.963 3.972 -0.009 RESID 14 (E): CA 59.874 59.874 60.332 -0.458 RESID 14 (E): CB 29.318 29.318 29.241 0.077 RESID 14 (E): H 9.013 9.013 9.026 -0.013 RESID 15 (E): N 117.495 117.495 118.639 -1.144 RESID 15 (E): HA 4.060 4.060 4.086 -0.026 RESID 15 (E): CA 60.332 60.332 59.638 0.694 RESID 15 (E): CB 29.176 29.176 28.827 0.349 RESID 15 (E): H 8.653 8.653 8.613 0.040 RESID 16 (Q): N 119.205 119.205 119.757 -0.552 RESID 16 (Q): HA 3.857 3.857 4.018 -0.161 RESID 16 (Q): CA 58.948 58.948 59.037 -0.089 RESID 16 (Q): CB 29.731 29.731 28.619 1.112 RESID 16 (Q): H 7.839 7.839 7.758 0.081 RESID 17 (K): N 119.027 119.027 119.289 -0.262 RESID 17 (K): HA 4.024 4.024 4.004 0.020 RESID 17 (K): CA 61.688 61.688 60.507 1.181 RESID 17 (K): CB 32.056 32.056 32.271 -0.215 RESID 17 (K): H 8.539 8.539 8.016 0.523 RESID 18 (N): N 117.428 117.428 118.083 -0.655 RESID 18 (N): HA 4.562 4.562 4.511 0.051 RESID 18 (N): CA 56.173 56.173 56.001 0.172 RESID 18 (N): CB 37.804 37.804 38.057 -0.253 RESID 18 (N): H 8.552 8.552 8.006 0.546 RESID 19 (E): N 123.611 123.611 120.255 3.356 RESID 19 (E): HA 4.205 4.205 4.203 0.002 RESID 19 (E): CA 59.798 59.798 58.934 0.864 RESID 19 (E): CB 29.406 29.406 29.635 -0.229 RESID 19 (E): H 8.012 8.012 7.866 0.146 RESID 20 (F): N 117.357 117.357 121.432 -4.075 RESID 20 (F): HA 4.854 4.854 4.294 0.560 RESID 20 (F): CA 60.733 60.733 60.344 0.389 RESID 20 (F): CB 38.322 38.322 39.400 -1.078 RESID 20 (F): H 8.320 8.320 8.893 -0.574 RESID 21 (K): N 122.064 122.064 119.894 2.170 RESID 21 (K): HA 4.025 4.025 4.027 -0.002 RESID 21 (K): CA 58.674 58.674 59.766 -1.092 RESID 21 (K): CB 31.684 31.684 32.277 -0.593 RESID 21 (K): H 8.864 8.864 8.164 0.700 RESID 22 (A): N 121.827 121.827 120.701 1.126 RESID 22 (A): HA 4.213 4.213 4.127 0.086 RESID 22 (A): CB 17.731 17.731 17.959 -0.228 RESID 22 (A): H 8.009 8.009 7.692 0.317 RESID 23 (A): N 119.945 119.945 121.578 -1.633 RESID 23 (A): HA 4.129 4.129 4.022 0.107 RESID 23 (A): CA 55.339 55.339 54.500 0.839 RESID 23 (A): CB 18.986 18.986 17.813 1.173 RESID 23 (A): H 8.178 8.178 7.308 0.870 RESID 24 (F): N 121.275 121.275 118.794 2.481 RESID 24 (F): HA 3.538 3.538 3.694 -0.156 RESID 24 (F): CA 62.413 62.413 61.224 1.189 RESID 24 (F): CB 39.741 39.741 38.993 0.748 RESID 24 (F): H 8.925 8.925 7.571 1.354 RESID 25 (D): N 117.407 117.407 119.328 -1.921 RESID 25 (D): HA 4.264 4.264 4.267 -0.003 RESID 25 (D): CA 57.014 57.014 57.194 -0.180 RESID 25 (D): CB 39.897 39.897 40.736 -0.839 RESID 25 (D): H 8.714 8.714 8.004 0.710 RESID 26 (I): N 119.320 119.320 118.623 0.697 RESID 26 (I): HA 3.817 3.817 3.633 0.184 RESID 26 (I): CA 63.414 63.414 64.623 -1.209 RESID 26 (I): CB 37.442 37.442 37.959 -0.517 RESID 26 (I): H 7.337 7.337 7.362 -0.025 RESID 27 (F): N 123.734 123.734 118.187 5.547 RESID 27 (F): CA 60.576 60.576 61.325 -0.749 RESID 27 (F): CB 40.618 40.618 39.240 1.378 RESID 27 (F): H 8.139 8.139 7.509 0.630 RESID 28 (V): N 105.007 105.007 110.655 -5.648 RESID 28 (V): HA 4.083 4.083 4.186 -0.103 RESID 28 (V): CA 61.156 61.156 60.643 0.513 RESID 28 (V): CB 31.392 31.392 30.968 0.424 RESID 28 (V): H 7.505 7.505 7.179 0.326 RESID 29 (L): N 126.175 126.175 120.796 5.379 RESID 29 (L): HA 4.095 4.095 4.361 -0.266 RESID 29 (L): CA 57.496 57.496 56.202 1.294 RESID 29 (L): CB 41.575 41.575 40.963 0.612 RESID 29 (L): H 7.274 7.274 7.433 -0.159 RESID 30 (G): N 113.173 113.173 109.647 3.526 RESID 30 (G): CA 45.540 45.540 45.168 0.372 RESID 30 (G): H 8.950 8.950 8.642 0.308 RESID 31 (A): N 124.109 124.109 121.767 2.342 RESID 31 (A): HA 4.457 4.457 4.177 0.280 RESID 31 (A): CA 52.228 52.228 52.245 -0.017 RESID 31 (A): CB 19.922 19.922 19.425 0.497 RESID 31 (A): H 8.131 8.131 7.389 0.742 RESID 32 (E): N 124.956 124.956 124.153 0.803 RESID 32 (E): HA 4.100 4.100 4.088 0.012 RESID 32 (E): CA 59.093 59.093 58.857 0.236 RESID 32 (E): CB 29.886 29.886 29.764 0.122 RESID 32 (E): H 9.204 9.204 9.036 0.168 RESID 33 (D): N 115.544 115.544 118.078 -2.534 RESID 33 (D): HA 4.765 4.765 4.684 0.081 RESID 33 (D): CA 53.071 53.071 54.654 -1.583 RESID 33 (D): CB 41.383 41.383 41.144 0.239 RESID 33 (D): H 8.156 8.156 8.498 -0.342 RESID 34 (G): N 105.580 105.580 107.760 -2.180 RESID 34 (G): CA 46.739 46.739 45.264 1.475 RESID 34 (G): H 7.582 7.582 8.445 -0.863 RESID 35 (S): N 113.292 113.292 114.545 -1.253 RESID 35 (S): HA 4.960 4.960 4.637 0.323 RESID 35 (S): CA 57.390 57.390 56.382 1.008 RESID 35 (S): CB 66.240 66.240 66.290 -0.050 RESID 35 (S): H 7.584 7.584 7.520 0.064 RESID 36 (I): N 119.513 119.513 120.630 -1.117 RESID 36 (I): HA 3.763 3.763 4.223 -0.460 RESID 36 (I): CA 63.288 63.288 60.411 2.877 RESID 36 (I): CB 39.605 39.605 36.712 2.893 RESID 36 (I): H 9.028 9.028 8.067 0.961 RESID 37 (S): N 126.146 126.146 120.535 5.611 RESID 37 (S): HA 5.198 5.198 4.966 0.232 RESID 37 (S): CA 57.010 57.010 56.157 0.853 RESID 37 (S): CB 67.563 67.563 65.800 1.763 RESID 37 (S): H 9.571 9.571 8.563 1.008 RESID 38 (T): N 111.059 111.059 116.337 -5.278 RESID 38 (T): HA 4.514 4.514 4.072 0.442 RESID 38 (T): CA 66.653 66.653 66.197 0.456 RESID 38 (T): CB 68.362 68.362 68.716 -0.354 RESID 38 (T): H 8.794 8.794 8.615 0.179 RESID 39 (K): N 123.369 123.369 120.559 2.810 RESID 39 (K): HA 4.056 4.056 4.029 0.027 RESID 39 (K): CA 59.766 59.766 59.593 0.173 RESID 39 (K): CB 32.203 32.203 32.095 0.108 RESID 39 (K): H 8.044 8.044 8.101 -0.057 RESID 40 (E): N 119.970 119.970 119.050 0.920 RESID 40 (E): HA 4.174 4.174 4.040 0.134 RESID 40 (E): CA 61.272 61.272 58.852 2.420 RESID 40 (E): CB 30.192 30.192 29.023 1.169 RESID 40 (E): H 7.714 7.714 8.168 -0.454 RESID 41 (L): N 119.088 119.088 121.411 -2.323 RESID 41 (L): HA 4.249 4.249 4.105 0.144 RESID 41 (L): CA 57.871 57.871 57.452 0.419 RESID 41 (L): CB 42.236 42.236 41.909 0.327 RESID 41 (L): H 8.375 8.375 8.750 -0.375 RESID 42 (G): N 106.311 106.311 106.467 -0.156 RESID 42 (G): CA 48.231 48.231 47.154 1.077 RESID 42 (G): H 8.581 8.581 8.011 0.570 RESID 43 (K): N 120.717 120.717 121.590 -0.873 RESID 43 (K): HA 3.971 3.971 3.989 -0.018 RESID 43 (K): CA 60.040 60.040 59.469 0.571 RESID 43 (K): CB 32.393 32.393 32.083 0.310 RESID 43 (K): H 7.293 7.293 7.636 -0.343 RESID 44 (V): N 119.884 119.884 119.655 0.229 RESID 44 (V): HA 3.641 3.641 3.832 -0.191 RESID 44 (V): CA 66.444 66.444 66.682 -0.238 RESID 44 (V): CB 32.056 32.056 31.507 0.549 RESID 44 (V): H 7.560 7.560 7.369 0.191 RESID 45 (M): N 117.256 117.256 118.766 -1.510 RESID 45 (M): HA 4.179 4.179 4.124 0.055 RESID 45 (M): CA 57.934 57.934 58.233 -0.299 RESID 45 (M): CB 31.407 31.407 31.633 -0.226 RESID 45 (M): H 8.575 8.575 7.950 0.625 RESID 46 (R): N 118.652 118.652 119.539 -0.887 RESID 46 (R): HA 4.594 4.594 4.022 0.572 RESID 46 (R): CA 59.423 59.423 59.385 0.038 RESID 46 (R): CB 29.860 29.860 30.184 -0.324 RESID 46 (R): H 8.080 8.080 8.089 -0.009 RESID 47 (M): N 122.632 122.632 118.098 4.534 RESID 47 (M): HA 4.179 4.179 4.167 0.012 RESID 47 (M): CA 59.178 59.178 58.693 0.485 RESID 47 (M): CB 32.669 32.669 32.730 -0.061 RESID 47 (M): H 7.864 7.864 7.840 0.024 RESID 48 (L): N 117.884 117.884 116.142 1.742 RESID 48 (L): HA 4.362 4.362 4.170 0.192 RESID 48 (L): CA 54.538 54.538 55.301 -0.763 RESID 48 (L): CB 41.818 41.818 41.885 -0.067 RESID 48 (L): H 7.485 7.485 8.020 -0.535 RESID 49 (G): N 107.912 107.912 104.965 2.947 RESID 49 (G): CA 45.963 45.963 44.945 1.018 RESID 49 (G): H 7.884 7.884 7.516 0.368 RESID 50 (Q): N 117.606 117.606 119.830 -2.224 RESID 50 (Q): HA 4.501 4.501 4.413 0.088 RESID 50 (Q): CA 53.392 53.392 54.873 -1.481 RESID 50 (Q): CB 30.773 30.773 30.363 0.411 RESID 50 (Q): H 8.096 8.096 8.059 0.037 RESID 51 (N): N 116.663 116.663 119.481 -2.818 RESID 51 (N): HA 5.122 5.122 5.032 0.090 RESID 51 (N): CA 51.230 51.230 50.094 1.136 RESID 51 (N): CB 39.146 39.146 38.894 0.252 RESID 51 (N): H 8.693 8.693 8.561 0.132 RESID 52 (P): HA 4.689 4.689 4.659 0.030 RESID 53 (T): N 113.865 113.865 113.546 0.319 RESID 53 (T): H 8.985 8.985 8.318 0.667 RESID 54 (P): HA 4.186 4.186 4.179 0.007 RESID 54 (P): CA 66.262 66.262 65.872 0.390 RESID 54 (P): CB 31.890 31.890 31.770 0.120 RESID 55 (E): N 117.475 117.475 117.092 0.383 RESID 55 (E): HA 4.044 4.044 4.041 0.003 RESID 55 (E): CA 60.615 60.615 59.875 0.740 RESID 55 (E): CB 28.735 28.735 29.186 -0.451 RESID 55 (E): H 8.785 8.785 8.913 -0.128 RESID 56 (E): N 121.699 121.699 119.963 1.736 RESID 56 (E): HA 4.024 4.024 4.081 -0.057 RESID 56 (E): CA 59.255 59.255 59.080 0.175 RESID 56 (E): CB 30.096 30.096 29.640 0.456 RESID 56 (E): H 7.815 7.815 7.588 0.227 RESID 57 (L): N 118.421 118.421 120.070 -1.649 RESID 57 (L): HA 4.013 4.013 3.951 0.062 RESID 57 (L): CA 56.562 56.562 57.987 -1.425 RESID 57 (L): CB 42.732 42.732 41.659 1.073 RESID 57 (L): H 8.246 8.246 7.963 0.283 RESID 58 (Q): N 118.349 118.349 119.509 -1.160 RESID 58 (Q): HA 3.697 3.697 3.873 -0.176 RESID 58 (Q): CA 58.337 58.337 59.450 -1.113 RESID 58 (Q): CB 28.568 28.568 28.655 -0.087 RESID 58 (Q): H 8.003 8.003 8.213 -0.210 RESID 59 (E): N 119.049 119.049 119.316 -0.267 RESID 59 (E): HA 4.097 4.097 4.223 -0.126 RESID 59 (E): CA 59.641 59.641 58.815 0.826 RESID 59 (E): CB 29.621 29.621 29.539 0.082 RESID 59 (E): H 7.979 7.979 7.773 0.206 RESID 60 (M): N 117.492 117.492 120.309 -2.817 RESID 60 (M): HA 4.083 4.083 4.154 -0.071 RESID 60 (M): CA 59.764 59.764 58.531 1.234 RESID 60 (M): CB 34.533 34.533 32.409 2.124 RESID 60 (M): H 7.776 7.776 7.981 -0.205 RESID 61 (I): N 118.035 118.035 119.826 -1.791 RESID 61 (I): HA 3.717 3.717 3.611 0.106 RESID 61 (I): CA 63.113 63.113 65.528 -2.415 RESID 61 (I): CB 36.290 36.290 37.343 -1.053 RESID 61 (I): H 7.564 7.564 8.174 -0.610 RESID 62 (D): N 119.355 119.355 120.645 -1.290 RESID 62 (D): HA 4.347 4.347 4.379 -0.032 RESID 62 (D): CA 57.676 57.676 57.275 0.401 RESID 62 (D): CB 40.352 40.352 39.998 0.354 RESID 62 (D): H 8.801 8.801 7.965 0.836 RESID 63 (E): N 116.439 116.439 118.531 -2.092 RESID 63 (E): HA 4.063 4.063 4.169 -0.106 RESID 63 (E): CA 58.821 58.821 58.318 0.503 RESID 63 (E): CB 30.124 30.124 29.673 0.451 RESID 63 (E): H 7.702 7.702 7.865 -0.163 RESID 64 (V): N 112.796 112.796 117.659 -4.863 RESID 64 (V): HA 4.194 4.194 3.823 0.371 RESID 64 (V): CA 61.611 61.611 65.349 -3.738 RESID 64 (V): CB 32.664 32.664 31.976 0.688 RESID 64 (V): H 7.151 7.151 7.782 -0.631 RESID 65 (D): N 121.138 121.138 119.276 1.862 RESID 65 (D): HA 4.510 4.510 4.743 -0.233 RESID 65 (D): CA 53.565 53.565 55.442 -1.877 RESID 65 (D): CB 41.017 41.017 40.909 0.108 RESID 65 (D): H 7.866 7.866 8.188 -0.322 RESID 66 (E): N 128.324 128.324 123.047 5.277 RESID 66 (E): HA 4.194 4.194 4.164 0.030 RESID 66 (E): CA 58.452 58.452 59.352 -0.900 RESID 66 (E): CB 31.113 31.113 30.076 1.037 RESID 66 (E): H 8.187 8.187 9.238 -1.051 RESID 67 (D): N 114.662 114.662 116.534 -1.872 RESID 67 (D): HA 4.690 4.690 4.691 -0.001 RESID 67 (D): CA 52.760 52.760 53.266 -0.506 RESID 67 (D): CB 40.354 40.354 41.495 -1.141 RESID 67 (D): H 8.111 8.111 7.794 0.317 RESID 68 (G): N 109.084 109.084 107.840 1.244 RESID 68 (G): CA 47.136 47.136 45.695 1.441 RESID 68 (G): H 7.771 7.771 7.809 -0.038 RESID 69 (S): N 117.283 117.283 116.595 0.688 RESID 69 (S): HA 4.217 4.217 4.197 0.020 RESID 69 (S): CA 60.270 60.270 59.293 0.977 RESID 69 (S): CB 64.648 64.648 64.034 0.614 RESID 69 (S): H 8.632 8.632 8.639 -0.007 RESID 70 (G): N 116.242 116.242 111.445 4.797 RESID 70 (G): CA 45.488 45.488 45.094 0.394 RESID 70 (G): H 10.710 10.710 8.863 1.847 RESID 71 (T): N 106.843 106.843 110.690 -3.847 RESID 71 (T): HA 4.941 4.941 4.882 0.059 RESID 71 (T): CA 58.422 58.422 59.466 -1.044 RESID 71 (T): CB 73.822 73.822 72.578 1.244 RESID 71 (T): H 7.551 7.551 7.470 0.081 RESID 72 (V): N 127.231 127.231 122.737 4.494 RESID 72 (V): HA 5.074 5.074 4.653 0.421 RESID 72 (V): CA 61.797 61.797 60.378 1.419 RESID 72 (V): CB 33.925 33.925 32.841 1.084 RESID 72 (V): H 9.690 9.690 8.186 1.504 RESID 73 (D): N 129.232 129.232 128.602 0.630 RESID 73 (D): HA 5.092 5.092 4.841 0.251 RESID 73 (D): CA 52.381 52.381 53.661 -1.280 RESID 73 (D): CB 42.040 42.040 41.890 0.150 RESID 73 (D): H 8.828 8.828 8.677 0.151 RESID 74 (F): N 118.313 118.313 120.350 -2.037 RESID 74 (F): HA 3.281 3.281 3.923 -0.642 RESID 74 (F): CA 61.369 61.369 62.130 -0.761 RESID 74 (F): CB 38.590 38.590 38.747 -0.157 RESID 74 (F): H 8.496 8.496 8.687 -0.191 RESID 75 (D): N 117.592 117.592 118.658 -1.066 RESID 75 (D): HA 3.924 3.924 4.504 -0.580 RESID 75 (D): CA 57.857 57.857 57.873 -0.016 RESID 75 (D): CB 39.984 39.984 39.920 0.064 RESID 75 (D): H 7.708 7.708 8.778 -1.070 RESID 76 (E): N 120.100 120.100 119.992 0.108 RESID 76 (E): HA 3.919 3.919 4.090 -0.171 RESID 76 (E): CA 58.410 58.410 59.369 -0.959 RESID 76 (E): CB 30.227 30.227 29.378 0.849 RESID 76 (E): H 8.267 8.267 8.595 -0.328 RESID 77 (F): N 122.101 122.101 121.824 0.277 RESID 77 (F): HA 3.691 3.691 4.200 -0.509 RESID 77 (F): CA 60.916 60.916 61.746 -0.830 RESID 77 (F): CB 40.070 40.070 39.292 0.778 RESID 77 (F): H 8.760 8.760 8.756 0.004 RESID 78 (L): N 120.110 120.110 119.017 1.093 RESID 78 (L): HA 3.227 3.227 4.052 -0.825 RESID 78 (L): CA 58.115 58.115 58.210 -0.095 RESID 78 (L): CB 41.610 41.610 41.007 0.603 RESID 78 (L): H 8.404 8.404 8.281 0.123 RESID 79 (V): N 116.259 116.259 120.013 -3.754 RESID 79 (V): HA 3.207 3.207 3.615 -0.408 RESID 79 (V): CA 66.629 66.629 66.792 -0.163 RESID 79 (V): CB 31.437 31.437 31.260 0.177 RESID 79 (V): H 7.132 7.132 7.661 -0.529 RESID 80 (M): N 118.429 118.429 118.111 0.318 RESID 80 (M): HA 3.810 3.810 3.984 -0.174 RESID 80 (M): CA 57.828 57.828 57.949 -0.121 RESID 80 (M): CB 31.114 31.114 31.859 -0.745 RESID 80 (M): H 7.191 7.191 8.039 -0.848 RESID 81 (M): H 8.104 8.104 7.532 0.572 RESID 86 (K): N 118.058 118.058 121.765 -3.707 RESID 86 (K): HA 4.300 4.300 3.937 0.363 RESID 86 (K): CA 57.398 57.398 59.819 -2.421 RESID 86 (K): CB 32.846 32.846 32.642 0.204 RESID 86 (K): H 7.750 7.750 7.937 -0.187 RESID 87 (D): N 120.199 120.199 119.467 0.732 RESID 87 (D): HA 4.658 4.658 4.315 0.343 RESID 87 (D): CA 55.117 55.117 57.883 -2.766 RESID 87 (D): CB 41.376 41.376 40.557 0.819 RESID 87 (D): H 8.102 8.102 8.476 -0.374 RESID 88 (D): N 121.497 121.497 118.231 3.266 RESID 88 (D): HA 4.690 4.690 4.390 0.300 RESID 88 (D): CA 54.666 54.666 57.023 -2.357 RESID 88 (D): CB 41.157 41.157 40.389 0.768 RESID 88 (D): H 8.363 8.363 8.599 -0.236 RESID 89 (S): N 115.602 115.602 113.833 1.769 RESID 89 (S): HA 4.347 4.347 4.236 0.111 RESID 89 (S): CA 59.571 59.571 61.163 -1.592 RESID 89 (S): CB 63.999 63.999 63.601 0.398 RESID 89 (S): H 8.251 8.251 7.918 0.333 RESID 90 (E): N 121.265 121.265 118.792 2.473 RESID 90 (E): HA 4.230 4.230 4.202 0.028 RESID 90 (E): CA 57.052 57.052 57.528 -0.476 RESID 90 (E): CB 29.810 29.810 30.107 -0.297 RESID 90 (E): H 8.331 8.331 8.144 0.187 RESID 91 (N): N 118.544 118.544 118.576 -0.032 RESID 91 (N): HA 4.655 4.655 4.649 0.006 RESID 91 (N): CA 53.461 53.461 53.543 -0.082 RESID 91 (N): CB 39.208 39.208 38.433 0.775 RESID 91 (N): H 8.131 8.131 8.098 0.033 RESID 95 (Q): HA 3.993 3.993 4.435 -0.442 RESID 95 (Q): CA 56.411 56.411 55.480 0.931 RESID 95 (Q): CB 29.282 29.282 29.114 0.168 RESID 96 (G): N 109.372 109.372 111.542 -2.170 RESID 96 (G): CA 45.688 45.688 45.667 0.021 RESID 96 (G): H 8.110 8.110 8.732 -0.622 RESID 97 (R): N 120.154 120.154 120.193 -0.039 RESID 97 (R): HA 4.467 4.467 4.379 0.088 RESID 97 (R): CA 55.566 55.566 56.792 -1.226 RESID 97 (R): CB 31.505 31.505 30.716 0.789 RESID 97 (R): H 7.966 7.966 8.070 -0.104 RESID 99 (V): HA 4.142 4.142 4.277 -0.135 RESID 99 (V): CA 62.039 62.039 62.221 -0.182 RESID 99 (V): CB 30.875 30.875 30.717 0.158 RESID 100 (R): N 125.661 125.661 124.927 0.734 RESID 100 (R): HA 4.501 4.501 4.277 0.224 RESID 100 (R): CA 55.557 55.557 57.226 -1.669 RESID 100 (R): H 8.379 8.379 7.999 0.380 RESID 102 (S): HA 4.356 4.356 4.469 -0.113 RESID 102 (S): CA 57.361 57.361 57.338 0.023 RESID 102 (S): CB 65.237 65.237 64.714 0.523 RESID 103 (A): N 125.468 125.468 124.596 0.872 RESID 103 (A): HA 4.011 4.011 4.053 -0.042 RESID 103 (A): CA 55.985 55.985 55.113 0.872 RESID 103 (A): CB 18.593 18.593 18.195 0.398 RESID 103 (A): H 9.148 9.148 8.776 0.372 RESID 104 (D): N 115.217 115.217 118.886 -3.669 RESID 104 (D): HA 4.308 4.308 4.473 -0.165 RESID 104 (D): CA 57.307 57.307 56.681 0.626 RESID 104 (D): CB 40.978 40.978 40.430 0.548 RESID 104 (D): H 8.517 8.517 8.426 0.091 RESID 105 (A): N 122.884 122.884 123.059 -0.175 RESID 105 (A): HA 4.080 4.080 4.274 -0.194 RESID 105 (A): CA 55.104 55.104 54.908 0.196 RESID 105 (A): CB 18.337 18.337 18.525 -0.188 RESID 105 (A): H 7.953 7.953 7.896 0.057 RESID 106 (M): N 118.710 118.710 118.628 0.082 RESID 106 (M): HA 3.987 3.987 4.091 -0.104 RESID 106 (M): CA 59.704 59.704 59.124 0.580 RESID 106 (M): CB 33.450 33.450 32.827 0.623 RESID 106 (M): H 8.186 8.186 8.152 0.034 RESID 107 (M): N 116.864 116.864 118.543 -1.679 RESID 107 (M): HA 4.446 4.446 4.181 0.265 RESID 107 (M): CA 57.649 57.649 58.411 -0.762 RESID 107 (M): CB 31.359 31.359 31.914 -0.555 RESID 107 (M): H 8.483 8.483 7.995 0.488 RESID 108 (Q): N 117.959 117.959 119.092 -1.133 RESID 108 (Q): HA 4.009 4.009 3.977 0.032 RESID 108 (Q): CA 58.986 58.986 59.235 -0.249 RESID 108 (Q): CB 28.520 28.520 28.574 -0.054 RESID 108 (Q): H 8.359 8.359 8.458 -0.099 RESID 109 (A): N 121.657 121.657 122.903 -1.246 RESID 109 (A): HA 4.139 4.139 4.111 0.028 RESID 109 (A): CA 54.765 54.765 54.944 -0.179 RESID 109 (A): CB 18.439 18.439 18.437 0.002 RESID 109 (A): H 7.855 7.855 8.057 -0.202 RESID 110 (L): N 116.183 116.183 118.152 -1.969 RESID 110 (L): HA 4.125 4.125 4.035 0.090 RESID 110 (L): CA 57.432 57.432 57.210 0.222 RESID 110 (L): CB 42.632 42.632 42.253 0.379 RESID 110 (L): H 7.933 7.933 7.711 0.222 RESID 111 (L): CA 55.610 55.610 55.908 -0.298 RESID 111 (L): CB 42.892 42.892 42.379 0.513 RESID 112 (G): N 109.198 109.198 107.529 1.669 RESID 112 (G): CA 46.067 46.067 45.191 0.877 RESID 112 (G): H 7.928 7.928 8.187 -0.259 RESID 113 (A): N 124.374 124.374 122.397 1.977 RESID 113 (A): HA 4.263 4.263 4.071 0.192 RESID 113 (A): CA 53.404 53.404 53.081 0.323 RESID 113 (A): CB 18.713 18.713 18.483 0.230 RESID 113 (A): H 8.211 8.211 8.401 -0.190 RESID 114 (R): N 117.947 117.947 120.358 -2.411 RESID 114 (R): HA 4.247 4.247 4.379 -0.132 RESID 114 (R): CA 56.568 56.568 55.721 0.847 RESID 114 (R): CB 30.389 30.389 31.250 -0.862 RESID 114 (R): H 7.974 7.974 8.533 -0.559 RESID 115 (A): N 123.079 123.079 125.892 -2.813 RESID 115 (A): HA 4.216 4.216 4.378 -0.162 RESID 115 (A): CA 52.783 52.783 51.636 1.147 RESID 115 (A): CB 18.915 18.915 19.621 -0.706 RESID 115 (A): H 7.969 7.969 8.253 -0.284 RESID 116 (K): N 120.562 120.562 120.352 0.210 RESID 116 (K): HA 4.239 4.239 4.254 -0.015 RESID 116 (K): CA 57.421 57.421 56.542 0.879 RESID 116 (K): CB 33.373 33.373 32.862 0.511 RESID 116 (K): H 8.310 8.310 8.146 0.164 RESID 117 (E): N 121.115 121.115 123.905 -2.790 RESID 117 (E): HA 4.259 4.259 4.045 0.214 RESID 117 (E): CA 57.347 57.347 58.633 -1.286 RESID 117 (E): CB 30.037 30.037 29.579 0.458 RESID 117 (E): H 8.646 8.646 8.949 -0.303 RESID 118 (S): N 115.616 115.616 115.663 -0.047 RESID 118 (S): HA 4.322 4.322 4.245 0.077 RESID 118 (S): CA 59.082 59.082 61.590 -2.508 RESID 118 (S): CB 63.624 63.624 62.845 0.779 RESID 118 (S): H 8.346 8.346 8.392 -0.046 RESID 119 (L): N 122.984 122.984 119.326 3.658 RESID 119 (L): HA 4.308 4.308 4.326 -0.018 RESID 119 (L): CA 55.503 55.503 56.040 -0.537 RESID 119 (L): CB 42.261 42.261 42.047 0.214 RESID 119 (L): H 7.970 7.970 7.614 0.356 RESID 120 (D): N 120.516 120.516 118.991 1.525 RESID 120 (D): HA 4.610 4.610 4.827 -0.217 RESID 120 (D): CA 54.452 54.452 53.621 0.831 RESID 120 (D): CB 41.020 41.020 42.197 -1.177 RESID 120 (D): H 8.149 8.149 7.705 0.444 RESID 121 (L): N 122.598 122.598 119.822 2.776 RESID 121 (L): HA 4.275 4.275 4.678 -0.403 RESID 121 (L): CA 56.021 56.021 54.691 1.330 RESID 121 (L): CB 42.054 42.054 44.608 -2.554 RESID 121 (L): H 8.111 8.111 7.264 0.847 RESID 122 (R): N 119.425 119.425 121.598 -2.173 RESID 122 (R): HA 4.247 4.247 4.554 -0.307 RESID 122 (R): CA 56.615 56.615 55.100 1.515 RESID 122 (R): CB 30.436 30.436 30.652 -0.216 RESID 122 (R): H 8.131 8.131 8.696 -0.565 RESID 123 (A): CA 53.144 53.144 52.549 0.595 RESID 123 (A): CB 19.123 19.123 18.850 0.273 RESID 124 (H): N 117.075 117.075 123.982 -6.907 RESID 124 (H): CA 56.097 56.097 55.924 0.173 RESID 124 (H): CB 30.425 30.425 29.889 0.536 RESID 124 (H): H 8.185 8.185 8.559 -0.374 RESID 125 (L): HA 4.354 4.354 3.812 0.542 RESID 125 (L): CA 55.257 55.257 55.810 -0.553 RESID 125 (L): CB 42.301 42.301 41.900 0.401 N HA C CA CB H RESID -7 (G): 0.622 ----- ----- 0.698 ----- -0.194 RESID 0 (D): 1.326 0.263 ----- -0.034 0.587 -0.477 RESID 1 (M): 2.091 -0.173 ----- -0.420 -0.355 0.072 RESID 2 (D): -2.574 0.084 ----- -1.734 1.206 ----- RESID 3 (D): 0.012 0.006 ----- -0.612 0.384 0.139 RESID 4 (I): 0.571 0.159 ----- -1.063 -0.202 0.327 RESID 5 (Y): 0.928 0.364 ----- -1.536 -0.638 -0.123 RESID 6 (K): 0.598 0.317 ----- 0.188 0.003 -0.047 RESID 7 (A): -0.920 0.089 ----- -0.311 -0.224 -0.419 RESID 8 (A): -1.655 0.009 ----- -0.027 0.199 -0.545 RESID 9 (V): -0.850 -0.160 ----- -0.610 0.753 0.401 RESID 10 (E): -1.341 0.177 ----- -0.770 -0.023 0.122 RESID 11 (Q): -1.582 0.169 ----- -2.077 -0.429 -0.349 RESID 12 (L): 1.361 -0.336 ----- 1.860 -1.029 -0.715 RESID 13 (T): -0.403 -0.105 ----- 0.324 0.625 0.659 RESID 14 (E): 0.172 -0.009 ----- -0.458 0.077 -0.013 RESID 15 (E): -1.144 -0.026 ----- 0.694 0.349 0.040 RESID 16 (Q): -0.552 -0.161 ----- -0.089 1.112 0.081 RESID 17 (K): -0.262 0.020 ----- 1.181 -0.215 0.523 RESID 18 (N): -0.655 0.051 ----- 0.172 -0.253 0.546 RESID 19 (E): 3.356 0.002 ----- 0.864 -0.229 0.146 RESID 20 (F): -4.075 0.560 ----- 0.389 -1.078 -0.574 RESID 21 (K): 2.170 -0.002 ----- -1.092 -0.593 0.700 RESID 22 (A): 1.126 0.086 ----- ----- -0.228 0.317 RESID 23 (A): -1.633 0.107 ----- 0.839 1.173 0.870 RESID 24 (F): 2.481 -0.156 ----- 1.189 0.748 1.354 RESID 25 (D): -1.921 -0.003 ----- -0.180 -0.839 0.710 RESID 26 (I): 0.697 0.184 ----- -1.209 -0.517 -0.025 RESID 27 (F): 5.547 ----- ----- -0.749 1.378 0.630 RESID 28 (V): -5.648 -0.103 ----- 0.513 0.424 0.326 RESID 29 (L): 5.379 -0.266 ----- 1.294 0.612 -0.159 RESID 30 (G): 3.526 ----- ----- 0.372 ----- 0.308 RESID 31 (A): 2.342 0.280 ----- -0.017 0.497 0.742 RESID 32 (E): 0.803 0.012 ----- 0.236 0.122 0.168 RESID 33 (D): -2.534 0.081 ----- -1.583 0.239 -0.342 RESID 34 (G): -2.180 ----- ----- 1.475 ----- -0.863 RESID 35 (S): -1.253 0.323 ----- 1.008 -0.050 0.064 RESID 36 (I): -1.117 -0.460 ----- 2.877 2.893 0.961 RESID 37 (S): 5.611 0.232 ----- 0.853 1.763 1.008 RESID 38 (T): -5.278 0.442 ----- 0.456 -0.354 0.179 RESID 39 (K): 2.810 0.027 ----- 0.173 0.108 -0.057 RESID 40 (E): 0.920 0.134 ----- 2.420 1.169 -0.454 RESID 41 (L): -2.323 0.144 ----- 0.419 0.327 -0.375 RESID 42 (G): -0.156 ----- ----- 1.077 ----- 0.570 RESID 43 (K): -0.873 -0.018 ----- 0.571 0.310 -0.343 RESID 44 (V): 0.229 -0.191 ----- -0.238 0.549 0.191 RESID 45 (M): -1.510 0.055 ----- -0.299 -0.226 0.625 RESID 46 (R): -0.887 0.572 ----- 0.038 -0.324 -0.009 RESID 47 (M): 4.534 0.012 ----- 0.485 -0.061 0.024 RESID 48 (L): 1.742 0.192 ----- -0.763 -0.067 -0.535 RESID 49 (G): 2.947 ----- ----- 1.018 ----- 0.368 RESID 50 (Q): -2.224 0.088 ----- -1.481 0.411 0.037 RESID 51 (N): -2.818 0.090 ----- 1.136 0.252 0.132 RESID 52 (P): ----- 0.030 ----- ----- ----- ----- RESID 53 (T): 0.319 ----- ----- ----- ----- 0.667 RESID 54 (P): ----- 0.007 ----- 0.390 0.120 ----- RESID 55 (E): 0.383 0.003 ----- 0.740 -0.451 -0.128 RESID 56 (E): 1.736 -0.057 ----- 0.175 0.456 0.227 RESID 57 (L): -1.649 0.062 ----- -1.425 1.073 0.283 RESID 58 (Q): -1.160 -0.176 ----- -1.113 -0.087 -0.210 RESID 59 (E): -0.267 -0.126 ----- 0.826 0.082 0.206 RESID 60 (M): -2.817 -0.071 ----- 1.234 2.124 -0.205 RESID 61 (I): -1.791 0.106 ----- -2.415 -1.053 -0.610 RESID 62 (D): -1.290 -0.032 ----- 0.401 0.354 0.836 RESID 63 (E): -2.092 -0.106 ----- 0.503 0.451 -0.163 RESID 64 (V): -4.863 0.371 ----- -3.738 0.688 -0.631 RESID 65 (D): 1.862 -0.233 ----- -1.877 0.108 -0.322 RESID 66 (E): 5.277 0.030 ----- -0.900 1.037 -1.051 RESID 67 (D): -1.872 -0.001 ----- -0.506 -1.141 0.317 RESID 68 (G): 1.244 ----- ----- 1.441 ----- -0.038 RESID 69 (S): 0.688 0.020 ----- 0.977 0.614 -0.007 RESID 70 (G): 4.797 ----- ----- 0.394 ----- 1.847 RESID 71 (T): -3.847 0.059 ----- -1.044 1.244 0.081 RESID 72 (V): 4.494 0.421 ----- 1.419 1.084 1.504 RESID 73 (D): 0.630 0.251 ----- -1.280 0.150 0.151 RESID 74 (F): -2.037 -0.642 ----- -0.761 -0.157 -0.191 RESID 75 (D): -1.066 -0.580 ----- -0.016 0.064 -1.070 RESID 76 (E): 0.108 -0.171 ----- -0.959 0.849 -0.328 RESID 77 (F): 0.277 -0.509 ----- -0.830 0.778 0.004 RESID 78 (L): 1.093 -0.825 ----- -0.095 0.603 0.123 RESID 79 (V): -3.754 -0.408 ----- -0.163 0.177 -0.529 RESID 80 (M): 0.318 -0.174 ----- -0.121 -0.745 -0.848 RESID 81 (M): ----- ----- ----- ----- ----- 0.572 RESID 86 (K): -3.707 0.363 ----- -2.421 0.204 -0.187 RESID 87 (D): 0.732 0.343 ----- -2.766 0.819 -0.374 RESID 88 (D): 3.266 0.300 ----- -2.357 0.768 -0.236 RESID 89 (S): 1.769 0.111 ----- -1.592 0.398 0.333 RESID 90 (E): 2.473 0.028 ----- -0.476 -0.297 0.187 RESID 91 (N): -0.032 0.006 ----- -0.082 0.775 0.033 RESID 95 (Q): ----- -0.442 ----- 0.931 0.168 ----- RESID 96 (G): -2.170 ----- ----- 0.021 ----- -0.622 RESID 97 (R): -0.039 0.088 ----- -1.226 0.789 -0.104 RESID 99 (V): ----- -0.135 ----- -0.182 0.158 ----- RESID 100 (R): 0.734 0.224 ----- -1.669 ----- 0.380 RESID 102 (S): ----- -0.113 ----- 0.023 0.523 ----- RESID 103 (A): 0.872 -0.042 ----- 0.872 0.398 0.372 RESID 104 (D): -3.669 -0.165 ----- 0.626 0.548 0.091 RESID 105 (A): -0.175 -0.194 ----- 0.196 -0.188 0.057 RESID 106 (M): 0.082 -0.104 ----- 0.580 0.623 0.034 RESID 107 (M): -1.679 0.265 ----- -0.762 -0.555 0.488 RESID 108 (Q): -1.133 0.032 ----- -0.249 -0.054 -0.099 RESID 109 (A): -1.246 0.028 ----- -0.179 0.002 -0.202 RESID 110 (L): -1.969 0.090 ----- 0.222 0.379 0.222 RESID 111 (L): ----- ----- ----- -0.298 0.513 ----- RESID 112 (G): 1.669 ----- ----- 0.877 ----- -0.259 RESID 113 (A): 1.977 0.192 ----- 0.323 0.230 -0.190 RESID 114 (R): -2.411 -0.132 ----- 0.847 -0.862 -0.559 RESID 115 (A): -2.813 -0.162 ----- 1.147 -0.706 -0.284 RESID 116 (K): 0.210 -0.015 ----- 0.879 0.511 0.164 RESID 117 (E): -2.790 0.214 ----- -1.286 0.458 -0.303 RESID 118 (S): -0.047 0.077 ----- -2.508 0.779 -0.046 RESID 119 (L): 3.658 -0.018 ----- -0.537 0.214 0.356 RESID 120 (D): 1.525 -0.217 ----- 0.831 -1.177 0.444 RESID 121 (L): 2.776 -0.403 ----- 1.330 -2.554 0.847 RESID 122 (R): -2.173 -0.307 ----- 1.515 -0.216 -0.565 RESID 123 (A): ----- ----- ----- 0.595 0.273 ----- RESID 124 (H): -6.907 ----- ----- 0.173 0.536 -0.374 RESID 125 (L): ----- 0.542 ----- -0.553 0.401 ----- DATA CS_STAT_INFO N RMS: 2.452 ppm Count: 114 Average Difference: -0.015 +/- 2.463 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 126 Average Difference: -0.052 +/- 0.253 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: 1.128 ppm Count: 120 Average Difference: 0.103 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 0.746 ppm Count: 110 Average Difference: -0.231 +/- 0.713 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 115 Average Difference: -0.049 +/- 0.495 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID -9 (H): CB 30.577 30.577 29.088 1.489 RESID -7 (G): N 108.818 108.818 109.768 -0.950 RESID -7 (G): CA 45.184 45.184 45.481 -0.297 RESID -7 (G): H 8.330 8.330 9.076 -0.746 RESID 0 (D): N 115.716 115.716 116.181 -0.465 RESID 0 (D): HA 4.488 4.488 4.545 -0.057 RESID 0 (D): CA 58.683 58.683 59.516 -0.833 RESID 0 (D): CB 63.996 63.996 63.675 0.321 RESID 0 (D): H 8.155 8.155 8.417 -0.262 RESID 1 (M): N 121.815 121.815 122.029 -0.214 RESID 1 (M): HA 4.450 4.450 4.485 -0.035 RESID 1 (M): CA 55.996 55.996 54.753 1.243 RESID 1 (M): CB 32.334 32.334 31.000 1.334 RESID 1 (M): H 8.553 8.553 8.372 0.181 RESID 2 (D): N 119.828 119.828 122.043 -2.215 RESID 2 (D): HA 4.481 4.481 4.432 0.049 RESID 2 (D): CA 56.123 56.123 57.593 -1.470 RESID 2 (D): CB 41.111 41.111 40.175 0.937 RESID 3 (D): N 119.912 119.912 120.058 -0.146 RESID 3 (D): HA 4.476 4.476 4.338 0.139 RESID 3 (D): CA 56.220 56.220 56.535 -0.315 RESID 3 (D): CB 40.942 40.942 39.590 1.352 RESID 3 (D): H 8.098 8.098 8.726 -0.628 RESID 4 (I): N 120.617 120.617 121.401 -0.784 RESID 4 (I): HA 3.847 3.847 3.561 0.286 RESID 4 (I): CA 63.837 63.837 64.447 -0.610 RESID 4 (I): CB 37.788 37.788 37.756 0.032 RESID 4 (I): H 7.897 7.897 7.241 0.656 RESID 5 (Y): N 121.116 121.116 118.117 2.999 RESID 5 (Y): HA 4.308 4.308 4.072 0.236 RESID 5 (Y): CA 60.251 60.251 61.192 -0.941 RESID 5 (Y): CB 37.589 37.589 37.543 0.046 RESID 5 (Y): H 7.961 7.961 7.583 0.378 RESID 6 (K): N 120.005 120.005 119.323 0.682 RESID 6 (K): HA 3.923 3.923 3.953 -0.030 RESID 6 (K): CA 59.544 59.544 59.249 0.295 RESID 6 (K): CB 32.355 32.355 31.958 0.397 RESID 6 (K): H 8.008 8.008 8.622 -0.614 RESID 7 (A): N 120.589 120.589 121.682 -1.093 RESID 7 (A): HA 4.154 4.154 4.126 0.028 RESID 7 (A): CA 54.517 54.517 54.938 -0.421 RESID 7 (A): CB 18.086 18.086 18.305 -0.219 RESID 7 (A): H 7.816 7.816 7.923 -0.107 RESID 8 (A): N 120.065 120.065 121.320 -1.255 RESID 8 (A): HA 4.154 4.154 3.943 0.211 RESID 8 (A): CA 54.698 54.698 55.026 -0.328 RESID 8 (A): CB 18.483 18.483 18.417 0.066 RESID 8 (A): H 7.622 7.622 7.547 0.075 RESID 9 (V): N 118.101 118.101 119.096 -0.995 RESID 9 (V): HA 3.559 3.559 3.818 -0.259 RESID 9 (V): CA 66.034 66.034 66.786 -0.752 RESID 9 (V): CB 31.682 31.682 31.841 -0.159 RESID 9 (V): H 7.974 7.974 8.035 -0.061 RESID 10 (E): N 118.217 118.217 119.135 -0.918 RESID 10 (E): HA 4.127 4.127 4.031 0.096 RESID 10 (E): CA 58.269 58.269 59.050 -0.781 RESID 10 (E): CB 29.564 29.564 29.709 -0.145 RESID 10 (E): H 7.682 7.682 7.819 -0.137 RESID 11 (Q): N 114.903 114.903 116.156 -1.253 RESID 11 (Q): HA 4.323 4.323 4.209 0.114 RESID 11 (Q): CA 55.652 55.652 57.501 -1.849 RESID 11 (Q): CB 29.447 29.447 30.037 -0.590 RESID 11 (Q): H 7.404 7.404 7.706 -0.302 RESID 12 (L): N 120.467 120.467 119.143 1.324 RESID 12 (L): HA 4.582 4.582 4.941 -0.359 RESID 12 (L): CA 54.997 54.997 53.678 1.319 RESID 12 (L): CB 43.566 43.566 44.819 -1.253 RESID 12 (L): H 7.354 7.354 8.042 -0.688 RESID 13 (T): N 113.431 113.431 112.689 0.742 RESID 13 (T): HA 4.462 4.462 4.722 -0.260 RESID 13 (T): CA 60.759 60.759 59.325 1.434 RESID 13 (T): CB 71.101 71.101 71.127 -0.026 RESID 13 (T): H 8.844 8.844 8.274 0.570 RESID 14 (E): N 121.790 121.790 121.646 0.144 RESID 14 (E): HA 3.963 3.963 4.034 -0.071 RESID 14 (E): CA 59.874 59.874 60.590 -0.716 RESID 14 (E): CB 29.318 29.318 29.219 0.099 RESID 14 (E): H 9.013 9.013 8.908 0.105 RESID 15 (E): N 117.495 117.495 118.734 -1.239 RESID 15 (E): HA 4.060 4.060 4.075 -0.015 RESID 15 (E): CA 60.332 60.332 59.455 0.877 RESID 15 (E): CB 29.176 29.176 29.128 0.048 RESID 15 (E): H 8.653 8.653 8.646 0.007 RESID 16 (Q): N 119.205 119.205 119.867 -0.662 RESID 16 (Q): HA 3.857 3.857 4.112 -0.255 RESID 16 (Q): CA 58.948 58.948 58.773 0.175 RESID 16 (Q): CB 29.731 29.731 28.728 1.003 RESID 16 (Q): H 7.839 7.839 7.615 0.224 RESID 17 (K): N 119.027 119.027 120.111 -1.084 RESID 17 (K): HA 4.024 4.024 3.952 0.072 RESID 17 (K): CA 61.688 61.688 60.330 1.358 RESID 17 (K): CB 32.056 32.056 32.197 -0.141 RESID 17 (K): H 8.539 8.539 8.001 0.538 RESID 18 (N): N 117.428 117.428 117.559 -0.131 RESID 18 (N): HA 4.562 4.562 4.508 0.054 RESID 18 (N): CA 56.173 56.173 56.051 0.122 RESID 18 (N): CB 37.804 37.804 38.331 -0.527 RESID 18 (N): H 8.552 8.552 7.868 0.684 RESID 19 (E): N 123.611 123.611 119.896 3.715 RESID 19 (E): HA 4.205 4.205 4.094 0.111 RESID 19 (E): CA 59.798 59.798 58.945 0.853 RESID 19 (E): CB 29.406 29.406 29.791 -0.385 RESID 19 (E): H 8.012 8.012 7.718 0.294 RESID 20 (F): N 117.357 117.357 121.671 -4.314 RESID 20 (F): HA 4.854 4.854 4.301 0.553 RESID 20 (F): CA 60.733 60.733 60.489 0.244 RESID 20 (F): CB 38.322 38.322 39.264 -0.942 RESID 20 (F): H 8.320 8.320 8.910 -0.590 RESID 21 (K): N 122.064 122.064 120.396 1.668 RESID 21 (K): HA 4.025 4.025 3.990 0.035 RESID 21 (K): CA 58.674 58.674 59.875 -1.201 RESID 21 (K): CB 31.684 31.684 32.224 -0.540 RESID 21 (K): H 8.864 8.864 8.111 0.753 RESID 22 (A): N 121.827 121.827 120.988 0.839 RESID 22 (A): HA 4.213 4.213 4.101 0.112 RESID 22 (A): CB 17.731 17.731 17.861 -0.130 RESID 22 (A): H 8.009 8.009 7.772 0.237 RESID 23 (A): N 119.945 119.945 121.120 -1.175 RESID 23 (A): HA 4.129 4.129 3.934 0.195 RESID 23 (A): CA 55.339 55.339 54.646 0.693 RESID 23 (A): CB 18.986 18.986 17.782 1.204 RESID 23 (A): H 8.178 8.178 7.204 0.974 RESID 24 (F): N 121.275 121.275 118.882 2.393 RESID 24 (F): HA 3.538 3.538 3.981 -0.443 RESID 24 (F): CA 62.413 62.413 61.308 1.105 RESID 24 (F): CB 39.741 39.741 39.429 0.312 RESID 24 (F): H 8.925 8.925 8.072 0.853 RESID 25 (D): N 117.407 117.407 120.928 -3.521 RESID 25 (D): HA 4.264 4.264 4.334 -0.070 RESID 25 (D): CA 57.014 57.014 58.085 -1.071 RESID 25 (D): CB 39.897 39.897 40.846 -0.949 RESID 25 (D): H 8.714 8.714 8.375 0.339 RESID 26 (I): N 119.320 119.320 115.802 3.518 RESID 26 (I): HA 3.817 3.817 3.778 0.039 RESID 26 (I): CA 63.414 63.414 64.501 -1.087 RESID 26 (I): CB 37.442 37.442 37.657 -0.215 RESID 26 (I): H 7.337 7.337 7.558 -0.221 RESID 27 (F): N 123.734 123.734 119.042 4.692 RESID 27 (F): CA 60.576 60.576 61.874 -1.298 RESID 27 (F): CB 40.618 40.618 39.551 1.067 RESID 27 (F): H 8.139 8.139 7.520 0.619 RESID 28 (V): N 105.007 105.007 117.577 -12.570 RESID 28 (V): HA 4.083 4.083 3.809 0.274 RESID 28 (V): CA 61.156 61.156 62.392 -1.236 RESID 28 (V): CB 31.392 31.392 32.098 -0.706 RESID 28 (V): H 7.505 7.505 8.102 -0.597 RESID 29 (L): N 126.175 126.175 121.905 4.270 RESID 29 (L): HA 4.095 4.095 4.072 0.022 RESID 29 (L): CA 57.496 57.496 56.705 0.791 RESID 29 (L): CB 41.575 41.575 41.836 -0.261 RESID 29 (L): H 7.274 7.274 7.262 0.012 RESID 30 (G): N 113.173 113.173 112.676 0.497 RESID 30 (G): CA 45.540 45.540 45.378 0.162 RESID 30 (G): H 8.950 8.950 8.577 0.373 RESID 31 (A): N 124.109 124.109 124.462 -0.353 RESID 31 (A): HA 4.457 4.457 4.514 -0.057 RESID 31 (A): CA 52.228 52.228 50.721 1.506 RESID 31 (A): CB 19.922 19.922 18.716 1.206 RESID 31 (A): H 8.131 8.131 7.804 0.327 RESID 32 (E): N 124.956 124.956 124.276 0.680 RESID 32 (E): HA 4.100 4.100 4.062 0.038 RESID 32 (E): CA 59.093 59.093 58.662 0.431 RESID 32 (E): CB 29.886 29.886 29.646 0.239 RESID 32 (E): H 9.204 9.204 8.892 0.312 RESID 33 (D): N 115.544 115.544 117.143 -1.599 RESID 33 (D): HA 4.765 4.765 4.508 0.257 RESID 33 (D): CA 53.071 53.071 54.662 -1.591 RESID 33 (D): CB 41.383 41.383 40.663 0.720 RESID 33 (D): H 8.156 8.156 8.089 0.067 RESID 34 (G): N 105.580 105.580 106.744 -1.164 RESID 34 (G): CA 46.739 46.739 45.345 1.394 RESID 34 (G): H 7.582 7.582 7.757 -0.175 RESID 35 (S): N 113.292 113.292 114.838 -1.546 RESID 35 (S): HA 4.960 4.960 4.646 0.314 RESID 35 (S): CA 57.390 57.390 57.120 0.270 RESID 35 (S): CB 66.240 66.240 66.176 0.064 RESID 35 (S): H 7.584 7.584 7.541 0.043 RESID 36 (I): N 119.513 119.513 119.855 -0.342 RESID 36 (I): HA 3.763 3.763 4.087 -0.324 RESID 36 (I): CA 63.288 63.288 62.429 0.859 RESID 36 (I): CB 39.605 39.605 37.729 1.876 RESID 36 (I): H 9.028 9.028 8.489 0.539 RESID 37 (S): N 126.146 126.146 120.581 5.565 RESID 37 (S): HA 5.198 5.198 4.893 0.305 RESID 37 (S): CA 57.010 57.010 56.393 0.617 RESID 37 (S): CB 67.563 67.563 66.564 0.999 RESID 37 (S): H 9.571 9.571 7.701 1.870 RESID 38 (T): N 111.059 111.059 113.749 -2.690 RESID 38 (T): HA 4.514 4.514 4.015 0.499 RESID 38 (T): CA 66.653 66.653 65.869 0.784 RESID 38 (T): CB 68.362 68.362 68.728 -0.366 RESID 38 (T): H 8.794 8.794 8.682 0.112 RESID 39 (K): N 123.369 123.369 121.757 1.612 RESID 39 (K): HA 4.056 4.056 3.994 0.062 RESID 39 (K): CA 59.766 59.766 59.398 0.368 RESID 39 (K): CB 32.203 32.203 32.252 -0.049 RESID 39 (K): H 8.044 8.044 7.649 0.395 RESID 40 (E): N 119.970 119.970 120.031 -0.061 RESID 40 (E): HA 4.174 4.174 4.085 0.089 RESID 40 (E): CA 61.272 61.272 58.731 2.541 RESID 40 (E): CB 30.192 30.192 29.616 0.576 RESID 40 (E): H 7.714 7.714 7.518 0.196 RESID 41 (L): N 119.088 119.088 119.813 -0.725 RESID 41 (L): HA 4.249 4.249 4.109 0.140 RESID 41 (L): CA 57.871 57.871 57.392 0.479 RESID 41 (L): CB 42.236 42.236 41.569 0.667 RESID 41 (L): H 8.375 8.375 8.641 -0.266 RESID 42 (G): N 106.311 106.311 106.575 -0.264 RESID 42 (G): CA 48.231 48.231 47.173 1.058 RESID 42 (G): H 8.581 8.581 8.402 0.179 RESID 43 (K): N 120.717 120.717 121.574 -0.857 RESID 43 (K): HA 3.971 3.971 3.987 -0.016 RESID 43 (K): CA 60.040 60.040 59.265 0.775 RESID 43 (K): CB 32.393 32.393 32.070 0.323 RESID 43 (K): H 7.293 7.293 7.473 -0.180 RESID 44 (V): N 119.884 119.884 119.741 0.143 RESID 44 (V): HA 3.641 3.641 3.724 -0.083 RESID 44 (V): CA 66.444 66.444 66.397 0.047 RESID 44 (V): CB 32.056 32.056 31.490 0.566 RESID 44 (V): H 7.560 7.560 7.274 0.286 RESID 45 (M): N 117.256 117.256 118.360 -1.104 RESID 45 (M): HA 4.179 4.179 4.067 0.112 RESID 45 (M): CA 57.934 57.934 58.271 -0.337 RESID 45 (M): CB 31.407 31.407 31.765 -0.358 RESID 45 (M): H 8.575 8.575 7.773 0.802 RESID 46 (R): N 118.652 118.652 119.112 -0.460 RESID 46 (R): HA 4.594 4.594 4.132 0.462 RESID 46 (R): CA 59.423 59.423 59.080 0.343 RESID 46 (R): CB 29.860 29.860 30.080 -0.220 RESID 46 (R): H 8.080 8.080 7.915 0.165 RESID 47 (M): N 122.632 122.632 119.262 3.370 RESID 47 (M): HA 4.179 4.179 4.154 0.025 RESID 47 (M): CA 59.178 59.178 58.598 0.580 RESID 47 (M): CB 32.669 32.669 32.709 -0.040 RESID 47 (M): H 7.864 7.864 7.827 0.037 RESID 48 (L): N 117.884 117.884 118.071 -0.187 RESID 48 (L): HA 4.362 4.362 4.300 0.062 RESID 48 (L): CA 54.538 54.538 55.787 -1.249 RESID 48 (L): CB 41.818 41.818 42.538 -0.720 RESID 48 (L): H 7.485 7.485 7.777 -0.292 RESID 49 (G): N 107.912 107.912 105.925 1.987 RESID 49 (G): CA 45.963 45.963 44.685 1.278 RESID 49 (G): H 7.884 7.884 7.539 0.345 RESID 50 (Q): N 117.606 117.606 120.765 -3.159 RESID 50 (Q): HA 4.501 4.501 4.419 0.082 RESID 50 (Q): CA 53.392 53.392 54.797 -1.405 RESID 50 (Q): CB 30.773 30.773 30.394 0.379 RESID 50 (Q): H 8.096 8.096 8.029 0.067 RESID 51 (N): N 116.663 116.663 121.005 -4.342 RESID 51 (N): HA 5.122 5.122 4.722 0.400 RESID 51 (N): CA 51.230 51.230 51.373 -0.143 RESID 51 (N): CB 39.146 39.146 38.039 1.107 RESID 51 (N): H 8.693 8.693 8.478 0.215 RESID 52 (P): HA 4.689 4.689 4.586 0.103 RESID 53 (T): N 113.865 113.865 112.666 1.199 RESID 53 (T): H 8.985 8.985 7.651 1.334 RESID 54 (P): HA 4.186 4.186 4.411 -0.225 RESID 54 (P): CA 66.262 66.262 64.662 1.600 RESID 54 (P): CB 31.890 31.890 32.066 -0.176 RESID 55 (E): N 117.475 117.475 119.443 -1.968 RESID 55 (E): HA 4.044 4.044 4.044 -0.000 RESID 55 (E): CA 60.615 60.615 59.782 0.833 RESID 55 (E): CB 28.735 28.735 28.972 -0.237 RESID 55 (E): H 8.785 8.785 8.784 0.001 RESID 56 (E): N 121.699 121.699 120.582 1.117 RESID 56 (E): HA 4.024 4.024 4.160 -0.136 RESID 56 (E): CA 59.255 59.255 58.940 0.315 RESID 56 (E): CB 30.096 30.096 29.120 0.976 RESID 56 (E): H 7.815 7.815 8.436 -0.621 RESID 57 (L): N 118.421 118.421 120.793 -2.372 RESID 57 (L): HA 4.013 4.013 3.950 0.063 RESID 57 (L): CA 56.562 56.562 58.123 -1.562 RESID 57 (L): CB 42.732 42.732 41.806 0.926 RESID 57 (L): H 8.246 8.246 8.270 -0.024 RESID 58 (Q): N 118.349 118.349 118.668 -0.319 RESID 58 (Q): HA 3.697 3.697 3.946 -0.249 RESID 58 (Q): CA 58.337 58.337 59.163 -0.826 RESID 58 (Q): CB 28.568 28.568 28.600 -0.032 RESID 58 (Q): H 8.003 8.003 7.980 0.023 RESID 59 (E): N 119.049 119.049 120.238 -1.189 RESID 59 (E): HA 4.097 4.097 4.113 -0.016 RESID 59 (E): CA 59.641 59.641 59.031 0.610 RESID 59 (E): CB 29.621 29.621 29.337 0.284 RESID 59 (E): H 7.979 7.979 7.656 0.323 RESID 60 (M): N 117.492 117.492 120.237 -2.745 RESID 60 (M): HA 4.083 4.083 4.226 -0.143 RESID 60 (M): CA 59.764 59.764 58.187 1.577 RESID 60 (M): CB 34.533 34.533 32.534 1.999 RESID 60 (M): H 7.776 7.776 8.452 -0.676 RESID 61 (I): N 118.035 118.035 119.673 -1.638 RESID 61 (I): HA 3.717 3.717 3.671 0.046 RESID 61 (I): CA 63.113 63.113 64.737 -1.624 RESID 61 (I): CB 36.290 36.290 38.060 -1.770 RESID 61 (I): H 7.564 7.564 8.348 -0.784 RESID 62 (D): N 119.355 119.355 120.096 -0.741 RESID 62 (D): HA 4.347 4.347 4.351 -0.004 RESID 62 (D): CA 57.676 57.676 56.999 0.676 RESID 62 (D): CB 40.352 40.352 40.617 -0.265 RESID 62 (D): H 8.801 8.801 7.819 0.982 RESID 63 (E): N 116.439 116.439 119.752 -3.313 RESID 63 (E): HA 4.063 4.063 4.114 -0.051 RESID 63 (E): CA 58.821 58.821 58.938 -0.117 RESID 63 (E): CB 30.124 30.124 29.933 0.191 RESID 63 (E): H 7.702 7.702 8.029 -0.327 RESID 64 (V): N 112.796 112.796 113.210 -0.414 RESID 64 (V): HA 4.194 4.194 3.958 0.236 RESID 64 (V): CA 61.611 61.611 63.201 -1.590 RESID 64 (V): CB 32.664 32.664 31.583 1.081 RESID 64 (V): H 7.151 7.151 7.796 -0.645 RESID 65 (D): N 121.138 121.138 119.229 1.909 RESID 65 (D): HA 4.510 4.510 4.302 0.208 RESID 65 (D): CA 53.565 53.565 55.509 -1.944 RESID 65 (D): CB 41.017 41.017 41.818 -0.801 RESID 65 (D): H 7.866 7.866 7.403 0.463 RESID 66 (E): N 128.324 128.324 124.912 3.412 RESID 66 (E): HA 4.194 4.194 4.090 0.104 RESID 66 (E): CA 58.452 58.452 58.639 -0.187 RESID 66 (E): CB 31.113 31.113 30.263 0.850 RESID 66 (E): H 8.187 8.187 8.795 -0.608 RESID 67 (D): N 114.662 114.662 116.632 -1.970 RESID 67 (D): HA 4.690 4.690 4.673 0.017 RESID 67 (D): CA 52.760 52.760 53.203 -0.443 RESID 67 (D): CB 40.354 40.354 40.949 -0.595 RESID 67 (D): H 8.111 8.111 7.900 0.211 RESID 68 (G): N 109.084 109.084 108.026 1.058 RESID 68 (G): CA 47.136 47.136 45.842 1.294 RESID 68 (G): H 7.771 7.771 8.357 -0.586 RESID 69 (S): N 117.283 117.283 116.768 0.515 RESID 69 (S): HA 4.217 4.217 4.254 -0.037 RESID 69 (S): CA 60.270 60.270 59.754 0.516 RESID 69 (S): CB 64.648 64.648 63.665 0.983 RESID 69 (S): H 8.632 8.632 8.305 0.327 RESID 70 (G): N 116.242 116.242 109.574 6.668 RESID 70 (G): CA 45.488 45.488 45.671 -0.183 RESID 70 (G): H 10.710 10.710 9.324 1.386 RESID 71 (T): N 106.843 106.843 110.625 -3.782 RESID 71 (T): HA 4.941 4.941 4.624 0.317 RESID 71 (T): CA 58.422 58.422 59.449 -1.027 RESID 71 (T): CB 73.822 73.822 72.450 1.372 RESID 71 (T): H 7.551 7.551 7.168 0.383 RESID 72 (V): N 127.231 127.231 122.801 4.430 RESID 72 (V): HA 5.074 5.074 4.674 0.400 RESID 72 (V): CA 61.797 61.797 61.359 0.438 RESID 72 (V): CB 33.925 33.925 32.677 1.248 RESID 72 (V): H 9.690 9.690 8.706 0.984 RESID 73 (D): N 129.232 129.232 126.424 2.808 RESID 73 (D): HA 5.092 5.092 4.821 0.271 RESID 73 (D): CA 52.381 52.381 54.896 -2.515 RESID 73 (D): CB 42.040 42.040 42.586 -0.546 RESID 73 (D): H 8.828 8.828 8.305 0.523 RESID 74 (F): N 118.313 118.313 119.233 -0.920 RESID 74 (F): HA 3.281 3.281 3.899 -0.618 RESID 74 (F): CA 61.369 61.369 63.273 -1.905 RESID 74 (F): CB 38.590 38.590 38.612 -0.022 RESID 74 (F): H 8.496 8.496 9.132 -0.636 RESID 75 (D): N 117.592 117.592 119.013 -1.421 RESID 75 (D): HA 3.924 3.924 4.530 -0.606 RESID 75 (D): CA 57.857 57.857 57.753 0.104 RESID 75 (D): CB 39.984 39.984 39.799 0.185 RESID 75 (D): H 7.708 7.708 8.838 -1.130 RESID 76 (E): N 120.100 120.100 120.458 -0.358 RESID 76 (E): HA 3.919 3.919 4.122 -0.203 RESID 76 (E): CA 58.410 58.410 59.160 -0.750 RESID 76 (E): CB 30.227 30.227 29.475 0.752 RESID 76 (E): H 8.267 8.267 8.460 -0.193 RESID 77 (F): N 122.101 122.101 121.491 0.610 RESID 77 (F): HA 3.691 3.691 4.155 -0.464 RESID 77 (F): CA 60.916 60.916 61.695 -0.779 RESID 77 (F): CB 40.070 40.070 39.163 0.906 RESID 77 (F): H 8.760 8.760 8.500 0.260 RESID 78 (L): N 120.110 120.110 119.823 0.287 RESID 78 (L): HA 3.227 3.227 3.946 -0.719 RESID 78 (L): CA 58.115 58.115 58.072 0.044 RESID 78 (L): CB 41.610 41.610 41.819 -0.209 RESID 78 (L): H 8.404 8.404 7.670 0.734 RESID 79 (V): N 116.259 116.259 118.253 -1.994 RESID 79 (V): HA 3.207 3.207 3.576 -0.369 RESID 79 (V): CA 66.629 66.629 66.431 0.198 RESID 79 (V): CB 31.437 31.437 31.504 -0.067 RESID 79 (V): H 7.132 7.132 7.783 -0.651 RESID 80 (M): N 118.429 118.429 119.272 -0.843 RESID 80 (M): HA 3.810 3.810 3.981 -0.171 RESID 80 (M): CA 57.828 57.828 58.333 -0.505 RESID 80 (M): CB 31.114 31.114 32.413 -1.299 RESID 80 (M): H 7.191 7.191 8.403 -1.212 RESID 81 (M): H 8.104 8.104 7.413 0.691 RESID 86 (K): N 118.058 118.058 122.016 -3.958 RESID 86 (K): HA 4.300 4.300 3.959 0.341 RESID 86 (K): CA 57.398 57.398 59.224 -1.826 RESID 86 (K): CB 32.846 32.846 32.553 0.293 RESID 86 (K): H 7.750 7.750 8.218 -0.468 RESID 87 (D): N 120.199 120.199 119.320 0.879 RESID 87 (D): HA 4.658 4.658 4.356 0.302 RESID 87 (D): CA 55.117 55.117 57.094 -1.977 RESID 87 (D): CB 41.376 41.376 40.672 0.704 RESID 87 (D): H 8.102 8.102 7.825 0.277 RESID 88 (D): N 121.497 121.497 118.907 2.590 RESID 88 (D): HA 4.690 4.690 4.467 0.223 RESID 88 (D): CA 54.666 54.666 57.168 -2.502 RESID 88 (D): CB 41.157 41.157 40.507 0.650 RESID 88 (D): H 8.363 8.363 8.559 -0.196 RESID 89 (S): N 115.602 115.602 116.590 -0.988 RESID 89 (S): HA 4.347 4.347 4.228 0.119 RESID 89 (S): CA 59.571 59.571 61.601 -2.030 RESID 89 (S): CB 63.999 63.999 62.733 1.266 RESID 89 (S): H 8.251 8.251 8.109 0.142 RESID 90 (E): N 121.265 121.265 121.508 -0.243 RESID 90 (E): HA 4.230 4.230 4.118 0.112 RESID 90 (E): CA 57.052 57.052 58.684 -1.632 RESID 90 (E): CB 29.810 29.810 29.552 0.258 RESID 90 (E): H 8.331 8.331 7.814 0.517 RESID 91 (N): N 118.544 118.544 116.285 2.259 RESID 91 (N): HA 4.655 4.655 4.707 -0.052 RESID 91 (N): CA 53.461 53.461 52.890 0.571 RESID 91 (N): CB 39.208 39.208 38.929 0.279 RESID 91 (N): H 8.131 8.131 7.581 0.550 RESID 95 (Q): HA 3.993 3.993 4.598 -0.605 RESID 95 (Q): CA 56.411 56.411 54.915 1.496 RESID 95 (Q): CB 29.282 29.282 30.662 -1.379 RESID 96 (G): N 109.372 109.372 109.759 -0.387 RESID 96 (G): CA 45.688 45.688 45.924 -0.236 RESID 96 (G): H 8.110 8.110 8.636 -0.526 RESID 97 (R): N 120.154 120.154 120.759 -0.605 RESID 97 (R): HA 4.467 4.467 4.554 -0.087 RESID 97 (R): CA 55.566 55.566 55.604 -0.038 RESID 97 (R): CB 31.505 31.505 31.183 0.322 RESID 97 (R): H 7.966 7.966 7.947 0.019 RESID 99 (V): HA 4.142 4.142 4.062 0.080 RESID 99 (V): CA 62.039 62.039 62.461 -0.422 RESID 99 (V): CB 30.875 30.875 32.140 -1.265 RESID 100 (R): N 125.661 125.661 126.174 -0.513 RESID 100 (R): HA 4.501 4.501 3.998 0.503 RESID 100 (R): CA 55.557 55.557 58.401 -2.844 RESID 100 (R): H 8.379 8.379 8.653 -0.274 RESID 102 (S): HA 4.356 4.356 4.466 -0.110 RESID 102 (S): CA 57.361 57.361 58.327 -0.966 RESID 102 (S): CB 65.237 65.237 64.505 0.732 RESID 103 (A): N 125.468 125.468 125.569 -0.101 RESID 103 (A): HA 4.011 4.011 4.114 -0.103 RESID 103 (A): CA 55.985 55.985 55.361 0.625 RESID 103 (A): CB 18.593 18.593 18.436 0.157 RESID 103 (A): H 9.148 9.148 8.747 0.401 RESID 104 (D): N 115.217 115.217 118.102 -2.885 RESID 104 (D): HA 4.308 4.308 4.504 -0.196 RESID 104 (D): CA 57.307 57.307 56.718 0.589 RESID 104 (D): CB 40.978 40.978 40.048 0.930 RESID 104 (D): H 8.517 8.517 8.640 -0.123 RESID 105 (A): N 122.884 122.884 122.082 0.802 RESID 105 (A): HA 4.080 4.080 4.145 -0.065 RESID 105 (A): CA 55.104 55.104 54.799 0.305 RESID 105 (A): CB 18.337 18.337 18.225 0.112 RESID 105 (A): H 7.953 7.953 8.121 -0.168 RESID 106 (M): N 118.710 118.710 119.017 -0.307 RESID 106 (M): HA 3.987 3.987 4.091 -0.104 RESID 106 (M): CA 59.704 59.704 59.134 0.570 RESID 106 (M): CB 33.450 33.450 32.838 0.612 RESID 106 (M): H 8.186 8.186 8.373 -0.187 RESID 107 (M): N 116.864 116.864 118.941 -2.077 RESID 107 (M): HA 4.446 4.446 4.104 0.342 RESID 107 (M): CA 57.649 57.649 57.866 -0.217 RESID 107 (M): CB 31.359 31.359 31.801 -0.442 RESID 107 (M): H 8.483 8.483 7.824 0.659 RESID 108 (Q): N 117.959 117.959 119.123 -1.164 RESID 108 (Q): HA 4.009 4.009 4.008 0.001 RESID 108 (Q): CA 58.986 58.986 59.043 -0.057 RESID 108 (Q): CB 28.520 28.520 28.615 -0.095 RESID 108 (Q): H 8.359 8.359 8.143 0.216 RESID 109 (A): N 121.657 121.657 122.718 -1.061 RESID 109 (A): HA 4.139 4.139 4.123 0.016 RESID 109 (A): CA 54.765 54.765 54.934 -0.169 RESID 109 (A): CB 18.439 18.439 18.473 -0.034 RESID 109 (A): H 7.855 7.855 8.323 -0.468 RESID 110 (L): N 116.183 116.183 119.024 -2.841 RESID 110 (L): HA 4.125 4.125 4.119 0.006 RESID 110 (L): CA 57.432 57.432 57.296 0.136 RESID 110 (L): CB 42.632 42.632 42.218 0.414 RESID 110 (L): H 7.933 7.933 7.947 -0.014 RESID 111 (L): CA 55.610 55.610 56.600 -0.990 RESID 111 (L): CB 42.892 42.892 42.748 0.144 RESID 112 (G): N 109.198 109.198 104.656 4.542 RESID 112 (G): CA 46.067 46.067 44.664 1.403 RESID 112 (G): H 7.928 7.928 7.894 0.034 RESID 113 (A): N 124.374 124.374 123.885 0.489 RESID 113 (A): HA 4.263 4.263 4.439 -0.176 RESID 113 (A): CA 53.404 53.404 52.258 1.146 RESID 113 (A): CB 18.713 18.713 19.571 -0.858 RESID 113 (A): H 8.211 8.211 8.308 -0.097 RESID 114 (R): N 117.947 117.947 120.988 -3.041 RESID 114 (R): HA 4.247 4.247 4.210 0.037 RESID 114 (R): CA 56.568 56.568 56.064 0.504 RESID 114 (R): CB 30.389 30.389 30.157 0.232 RESID 114 (R): H 7.974 7.974 8.181 -0.207 RESID 115 (A): N 123.079 123.079 126.573 -3.494 RESID 115 (A): HA 4.216 4.216 4.518 -0.302 RESID 115 (A): CA 52.783 52.783 51.442 1.341 RESID 115 (A): CB 18.915 18.915 20.179 -1.264 RESID 115 (A): H 7.969 7.969 8.339 -0.370 RESID 116 (K): N 120.562 120.562 119.768 0.794 RESID 116 (K): HA 4.239 4.239 4.495 -0.256 RESID 116 (K): CA 57.421 57.421 55.946 1.475 RESID 116 (K): CB 33.373 33.373 34.005 -0.632 RESID 116 (K): H 8.310 8.310 8.392 -0.082 RESID 117 (E): N 121.115 121.115 119.007 2.108 RESID 117 (E): HA 4.259 4.259 4.016 0.243 RESID 117 (E): CA 57.347 57.347 57.661 -0.314 RESID 117 (E): CB 30.037 30.037 29.575 0.462 RESID 117 (E): H 8.646 8.646 8.782 -0.136 RESID 118 (S): N 115.616 115.616 114.679 0.937 RESID 118 (S): HA 4.322 4.322 4.231 0.091 RESID 118 (S): CA 59.082 59.082 60.258 -1.176 RESID 118 (S): CB 63.624 63.624 63.174 0.450 RESID 118 (S): H 8.346 8.346 8.148 0.198 RESID 119 (L): N 122.984 122.984 120.906 2.078 RESID 119 (L): HA 4.308 4.308 4.205 0.103 RESID 119 (L): CA 55.503 55.503 55.974 -0.471 RESID 119 (L): CB 42.261 42.261 42.133 0.128 RESID 119 (L): H 7.970 7.970 7.674 0.296 RESID 120 (D): N 120.516 120.516 118.844 1.672 RESID 120 (D): HA 4.610 4.610 4.652 -0.042 RESID 120 (D): CA 54.452 54.452 54.480 -0.028 RESID 120 (D): CB 41.020 41.020 41.824 -0.804 RESID 120 (D): H 8.149 8.149 7.647 0.502 RESID 121 (L): N 122.598 122.598 120.721 1.877 RESID 121 (L): HA 4.275 4.275 4.659 -0.384 RESID 121 (L): CA 56.021 56.021 53.378 2.643 RESID 121 (L): CB 42.054 42.054 45.386 -3.332 RESID 121 (L): H 8.111 8.111 7.949 0.162 RESID 122 (R): N 119.425 119.425 119.967 -0.542 RESID 122 (R): HA 4.247 4.247 4.214 0.033 RESID 122 (R): CA 56.615 56.615 58.374 -1.760 RESID 122 (R): CB 30.436 30.436 29.890 0.546 RESID 122 (R): H 8.131 8.131 8.706 -0.575 RESID 123 (A): CA 53.144 53.144 52.851 0.293 RESID 123 (A): CB 19.123 19.123 18.938 0.185 RESID 124 (H): N 117.075 117.075 116.995 0.080 RESID 124 (H): CA 56.097 56.097 56.678 -0.581 RESID 124 (H): CB 30.425 30.425 27.676 2.749 RESID 124 (H): H 8.185 8.185 7.808 0.377 RESID 125 (L): HA 4.354 4.354 4.418 -0.064 RESID 125 (L): CA 55.257 55.257 55.285 -0.028 RESID 125 (L): CB 42.301 42.301 42.565 -0.264 N HA C CA CB H RESID -7 (G): -0.950 ----- ----- -0.297 ----- -0.746 RESID 0 (D): -0.465 -0.057 ----- -0.833 0.321 -0.262 RESID 1 (M): -0.214 -0.035 ----- 1.243 1.334 0.181 RESID 2 (D): -2.215 0.049 ----- -1.470 0.937 ----- RESID 3 (D): -0.146 0.139 ----- -0.315 1.352 -0.628 RESID 4 (I): -0.784 0.286 ----- -0.610 0.032 0.656 RESID 5 (Y): 2.999 0.236 ----- -0.941 0.046 0.378 RESID 6 (K): 0.682 -0.030 ----- 0.295 0.397 -0.614 RESID 7 (A): -1.093 0.028 ----- -0.421 -0.219 -0.107 RESID 8 (A): -1.255 0.211 ----- -0.328 0.066 0.075 RESID 9 (V): -0.995 -0.259 ----- -0.752 -0.159 -0.061 RESID 10 (E): -0.918 0.096 ----- -0.781 -0.145 -0.137 RESID 11 (Q): -1.253 0.114 ----- -1.849 -0.590 -0.302 RESID 12 (L): 1.324 -0.359 ----- 1.319 -1.253 -0.688 RESID 13 (T): 0.742 -0.260 ----- 1.434 -0.026 0.570 RESID 14 (E): 0.144 -0.071 ----- -0.716 0.099 0.105 RESID 15 (E): -1.239 -0.015 ----- 0.877 0.048 0.007 RESID 16 (Q): -0.662 -0.255 ----- 0.175 1.003 0.224 RESID 17 (K): -1.084 0.072 ----- 1.358 -0.141 0.538 RESID 18 (N): -0.131 0.054 ----- 0.122 -0.527 0.684 RESID 19 (E): 3.715 0.111 ----- 0.853 -0.385 0.294 RESID 20 (F): -4.314 0.553 ----- 0.244 -0.942 -0.590 RESID 21 (K): 1.668 0.035 ----- -1.201 -0.540 0.753 RESID 22 (A): 0.839 0.112 ----- ----- -0.130 0.237 RESID 23 (A): -1.175 0.195 ----- 0.693 1.204 0.974 RESID 24 (F): 2.393 -0.443 ----- 1.105 0.312 0.853 RESID 25 (D): -3.521 -0.070 ----- -1.071 -0.949 0.339 RESID 26 (I): 3.518 0.039 ----- -1.087 -0.215 -0.221 RESID 27 (F): 4.692 ----- ----- -1.298 1.067 0.619 RESID 28 (V): -12.570 0.274 ----- -1.236 -0.706 -0.597 RESID 29 (L): 4.270 0.022 ----- 0.791 -0.261 0.012 RESID 30 (G): 0.497 ----- ----- 0.162 ----- 0.373 RESID 31 (A): -0.353 -0.057 ----- 1.506 1.206 0.327 RESID 32 (E): 0.680 0.038 ----- 0.431 0.239 0.312 RESID 33 (D): -1.599 0.257 ----- -1.591 0.720 0.067 RESID 34 (G): -1.164 ----- ----- 1.394 ----- -0.175 RESID 35 (S): -1.546 0.314 ----- 0.270 0.064 0.043 RESID 36 (I): -0.342 -0.324 ----- 0.859 1.876 0.539 RESID 37 (S): 5.565 0.305 ----- 0.617 0.999 1.870 RESID 38 (T): -2.690 0.499 ----- 0.784 -0.366 0.112 RESID 39 (K): 1.612 0.062 ----- 0.368 -0.049 0.395 RESID 40 (E): -0.061 0.089 ----- 2.541 0.576 0.196 RESID 41 (L): -0.725 0.140 ----- 0.479 0.667 -0.266 RESID 42 (G): -0.264 ----- ----- 1.058 ----- 0.179 RESID 43 (K): -0.857 -0.016 ----- 0.775 0.323 -0.180 RESID 44 (V): 0.143 -0.083 ----- 0.047 0.566 0.286 RESID 45 (M): -1.104 0.112 ----- -0.337 -0.358 0.802 RESID 46 (R): -0.460 0.462 ----- 0.343 -0.220 0.165 RESID 47 (M): 3.370 0.025 ----- 0.580 -0.040 0.037 RESID 48 (L): -0.187 0.062 ----- -1.249 -0.720 -0.292 RESID 49 (G): 1.987 ----- ----- 1.278 ----- 0.345 RESID 50 (Q): -3.159 0.082 ----- -1.405 0.379 0.067 RESID 51 (N): -4.342 0.400 ----- -0.143 1.107 0.215 RESID 52 (P): ----- 0.103 ----- ----- ----- ----- RESID 53 (T): 1.199 ----- ----- ----- ----- 1.334 RESID 54 (P): ----- -0.225 ----- 1.600 -0.176 ----- RESID 55 (E): -1.968 -0.000 ----- 0.833 -0.237 0.001 RESID 56 (E): 1.117 -0.136 ----- 0.315 0.976 -0.621 RESID 57 (L): -2.372 0.063 ----- -1.562 0.926 -0.024 RESID 58 (Q): -0.319 -0.249 ----- -0.826 -0.032 0.023 RESID 59 (E): -1.189 -0.016 ----- 0.610 0.284 0.323 RESID 60 (M): -2.745 -0.143 ----- 1.577 1.999 -0.676 RESID 61 (I): -1.638 0.046 ----- -1.624 -1.770 -0.784 RESID 62 (D): -0.741 -0.004 ----- 0.676 -0.265 0.982 RESID 63 (E): -3.313 -0.051 ----- -0.117 0.191 -0.327 RESID 64 (V): -0.414 0.236 ----- -1.590 1.081 -0.645 RESID 65 (D): 1.909 0.208 ----- -1.944 -0.801 0.463 RESID 66 (E): 3.412 0.104 ----- -0.187 0.850 -0.608 RESID 67 (D): -1.970 0.017 ----- -0.443 -0.595 0.211 RESID 68 (G): 1.058 ----- ----- 1.294 ----- -0.586 RESID 69 (S): 0.515 -0.037 ----- 0.516 0.983 0.327 RESID 70 (G): 6.668 ----- ----- -0.183 ----- 1.386 RESID 71 (T): -3.782 0.317 ----- -1.027 1.372 0.383 RESID 72 (V): 4.430 0.400 ----- 0.438 1.248 0.984 RESID 73 (D): 2.808 0.271 ----- -2.515 -0.546 0.523 RESID 74 (F): -0.920 -0.618 ----- -1.905 -0.022 -0.636 RESID 75 (D): -1.421 -0.606 ----- 0.104 0.185 -1.130 RESID 76 (E): -0.358 -0.203 ----- -0.750 0.752 -0.193 RESID 77 (F): 0.610 -0.464 ----- -0.779 0.906 0.260 RESID 78 (L): 0.287 -0.719 ----- 0.044 -0.209 0.734 RESID 79 (V): -1.994 -0.369 ----- 0.198 -0.067 -0.651 RESID 80 (M): -0.843 -0.171 ----- -0.505 -1.299 -1.212 RESID 81 (M): ----- ----- ----- ----- ----- 0.691 RESID 86 (K): -3.958 0.341 ----- -1.826 0.293 -0.468 RESID 87 (D): 0.879 0.302 ----- -1.977 0.704 0.277 RESID 88 (D): 2.590 0.223 ----- -2.502 0.650 -0.196 RESID 89 (S): -0.988 0.119 ----- -2.030 1.266 0.142 RESID 90 (E): -0.243 0.112 ----- -1.632 0.258 0.517 RESID 91 (N): 2.259 -0.052 ----- 0.571 0.279 0.550 RESID 95 (Q): ----- -0.605 ----- 1.496 -1.379 ----- RESID 96 (G): -0.387 ----- ----- -0.236 ----- -0.526 RESID 97 (R): -0.605 -0.087 ----- -0.038 0.322 0.019 RESID 99 (V): ----- 0.080 ----- -0.422 -1.265 ----- RESID 100 (R): -0.513 0.503 ----- -2.844 ----- -0.274 RESID 102 (S): ----- -0.110 ----- -0.966 0.732 ----- RESID 103 (A): -0.101 -0.103 ----- 0.625 0.157 0.401 RESID 104 (D): -2.885 -0.196 ----- 0.589 0.930 -0.123 RESID 105 (A): 0.802 -0.065 ----- 0.305 0.112 -0.168 RESID 106 (M): -0.307 -0.104 ----- 0.570 0.612 -0.187 RESID 107 (M): -2.077 0.342 ----- -0.217 -0.442 0.659 RESID 108 (Q): -1.164 0.001 ----- -0.057 -0.095 0.216 RESID 109 (A): -1.061 0.016 ----- -0.169 -0.034 -0.468 RESID 110 (L): -2.841 0.006 ----- 0.136 0.414 -0.014 RESID 111 (L): ----- ----- ----- -0.990 0.144 ----- RESID 112 (G): 4.542 ----- ----- 1.403 ----- 0.034 RESID 113 (A): 0.489 -0.176 ----- 1.146 -0.858 -0.097 RESID 114 (R): -3.041 0.037 ----- 0.504 0.232 -0.207 RESID 115 (A): -3.494 -0.302 ----- 1.341 -1.264 -0.370 RESID 116 (K): 0.794 -0.256 ----- 1.475 -0.632 -0.082 RESID 117 (E): 2.108 0.243 ----- -0.314 0.462 -0.136 RESID 118 (S): 0.937 0.091 ----- -1.176 0.450 0.198 RESID 119 (L): 2.078 0.103 ----- -0.471 0.128 0.296 RESID 120 (D): 1.672 -0.042 ----- -0.028 -0.804 0.502 RESID 121 (L): 1.877 -0.384 ----- 2.643 -3.332 0.162 RESID 122 (R): -0.542 0.033 ----- -1.760 0.546 -0.575 RESID 123 (A): ----- ----- ----- 0.293 0.185 ----- RESID 124 (H): 0.080 ----- ----- -0.581 2.749 0.377 RESID 125 (L): ----- -0.064 ----- -0.028 -0.264 ----- DATA CS_STAT_INFO N RMS: 2.400 ppm Count: 114 Average Difference: 0.126 +/- 2.407 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 126 Average Difference: -0.032 +/- 0.246 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: 1.150 ppm Count: 120 Average Difference: 0.163 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 110 Average Difference: -0.154 +/- 0.829 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 115 Average Difference: -0.078 +/- 0.509 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID -9 (H): CB 30.577 30.577 31.698 -1.121 RESID -7 (G): N 108.818 108.818 109.506 -0.688 RESID -7 (G): CA 45.184 45.184 44.405 0.779 RESID -7 (G): H 8.330 8.330 8.624 -0.294 RESID 0 (D): N 115.716 115.716 117.294 -1.578 RESID 0 (D): HA 4.488 4.488 4.415 0.073 RESID 0 (D): CA 58.683 58.683 58.416 0.267 RESID 0 (D): CB 63.996 63.996 64.338 -0.342 RESID 0 (D): H 8.155 8.155 8.232 -0.077 RESID 1 (M): N 121.815 121.815 121.013 0.802 RESID 1 (M): HA 4.450 4.450 4.067 0.383 RESID 1 (M): CA 55.996 55.996 56.057 -0.061 RESID 1 (M): CB 32.334 32.334 30.213 2.121 RESID 1 (M): H 8.553 8.553 8.760 -0.207 RESID 2 (D): N 119.828 119.828 119.761 0.067 RESID 2 (D): HA 4.481 4.481 4.159 0.322 RESID 2 (D): CA 56.123 56.123 56.918 -0.795 RESID 2 (D): CB 41.111 41.111 40.155 0.956 RESID 3 (D): N 119.912 119.912 120.273 -0.361 RESID 3 (D): HA 4.476 4.476 4.447 0.029 RESID 3 (D): CA 56.220 56.220 56.863 -0.643 RESID 3 (D): CB 40.942 40.942 40.558 0.384 RESID 3 (D): H 8.098 8.098 8.466 -0.368 RESID 4 (I): N 120.617 120.617 119.640 0.977 RESID 4 (I): HA 3.847 3.847 3.730 0.117 RESID 4 (I): CA 63.837 63.837 64.327 -0.490 RESID 4 (I): CB 37.788 37.788 37.939 -0.151 RESID 4 (I): H 7.897 7.897 7.876 0.021 RESID 5 (Y): N 121.116 121.116 118.935 2.181 RESID 5 (Y): HA 4.308 4.308 4.023 0.285 RESID 5 (Y): CA 60.251 60.251 60.187 0.064 RESID 5 (Y): CB 37.589 37.589 37.408 0.181 RESID 5 (Y): H 7.961 7.961 8.020 -0.059 RESID 6 (K): N 120.005 120.005 119.669 0.336 RESID 6 (K): HA 3.923 3.923 3.910 0.013 RESID 6 (K): CA 59.544 59.544 59.018 0.526 RESID 6 (K): CB 32.355 32.355 32.148 0.207 RESID 6 (K): H 8.008 8.008 8.674 -0.666 RESID 7 (A): N 120.589 120.589 121.295 -0.706 RESID 7 (A): HA 4.154 4.154 4.069 0.085 RESID 7 (A): CA 54.517 54.517 55.066 -0.549 RESID 7 (A): CB 18.086 18.086 17.944 0.142 RESID 7 (A): H 7.816 7.816 7.878 -0.062 RESID 8 (A): N 120.065 120.065 121.082 -1.017 RESID 8 (A): HA 4.154 4.154 4.212 -0.058 RESID 8 (A): CA 54.698 54.698 54.606 0.092 RESID 8 (A): CB 18.483 18.483 18.297 0.186 RESID 8 (A): H 7.622 7.622 7.670 -0.048 RESID 9 (V): N 118.101 118.101 118.090 0.011 RESID 9 (V): HA 3.559 3.559 3.594 -0.035 RESID 9 (V): CA 66.034 66.034 66.417 -0.383 RESID 9 (V): CB 31.682 31.682 31.654 0.028 RESID 9 (V): H 7.974 7.974 7.423 0.551 RESID 10 (E): N 118.217 118.217 117.027 1.190 RESID 10 (E): HA 4.127 4.127 4.049 0.078 RESID 10 (E): CA 58.269 58.269 58.627 -0.358 RESID 10 (E): CB 29.564 29.564 30.079 -0.516 RESID 10 (E): H 7.682 7.682 8.106 -0.424 RESID 11 (Q): N 114.903 114.903 116.184 -1.281 RESID 11 (Q): HA 4.323 4.323 4.150 0.173 RESID 11 (Q): CA 55.652 55.652 57.323 -1.671 RESID 11 (Q): CB 29.447 29.447 28.868 0.579 RESID 11 (Q): H 7.404 7.404 7.785 -0.381 RESID 12 (L): N 120.467 120.467 122.753 -2.286 RESID 12 (L): HA 4.582 4.582 4.260 0.322 RESID 12 (L): CA 54.997 54.997 54.702 0.295 RESID 12 (L): CB 43.566 43.566 42.365 1.201 RESID 12 (L): H 7.354 7.354 7.558 -0.204 RESID 13 (T): N 113.431 113.431 113.743 -0.312 RESID 13 (T): HA 4.462 4.462 4.549 -0.087 RESID 13 (T): CA 60.759 60.759 59.982 0.777 RESID 13 (T): CB 71.101 71.101 70.304 0.797 RESID 13 (T): H 8.844 8.844 7.983 0.861 RESID 14 (E): N 121.790 121.790 121.635 0.155 RESID 14 (E): HA 3.963 3.963 4.002 -0.039 RESID 14 (E): CA 59.874 59.874 60.528 -0.654 RESID 14 (E): CB 29.318 29.318 29.353 -0.035 RESID 14 (E): H 9.013 9.013 8.879 0.134 RESID 15 (E): N 117.495 117.495 119.331 -1.836 RESID 15 (E): HA 4.060 4.060 4.044 0.016 RESID 15 (E): CA 60.332 60.332 59.575 0.757 RESID 15 (E): CB 29.176 29.176 29.252 -0.076 RESID 15 (E): H 8.653 8.653 8.686 -0.033 RESID 16 (Q): N 119.205 119.205 118.531 0.674 RESID 16 (Q): HA 3.857 3.857 4.094 -0.237 RESID 16 (Q): CA 58.948 58.948 58.778 0.170 RESID 16 (Q): CB 29.731 29.731 29.024 0.707 RESID 16 (Q): H 7.839 7.839 7.704 0.135 RESID 17 (K): N 119.027 119.027 120.436 -1.409 RESID 17 (K): HA 4.024 4.024 4.138 -0.114 RESID 17 (K): CA 61.688 61.688 59.649 2.039 RESID 17 (K): CB 32.056 32.056 32.408 -0.352 RESID 17 (K): H 8.539 8.539 8.452 0.087 RESID 18 (N): N 117.428 117.428 118.369 -0.941 RESID 18 (N): HA 4.562 4.562 4.467 0.095 RESID 18 (N): CA 56.173 56.173 56.696 -0.523 RESID 18 (N): CB 37.804 37.804 38.493 -0.689 RESID 18 (N): H 8.552 8.552 8.577 -0.025 RESID 19 (E): N 123.611 123.611 120.835 2.776 RESID 19 (E): HA 4.205 4.205 4.019 0.186 RESID 19 (E): CA 59.798 59.798 59.586 0.213 RESID 19 (E): CB 29.406 29.406 29.450 -0.044 RESID 19 (E): H 8.012 8.012 8.067 -0.055 RESID 20 (F): N 117.357 117.357 118.998 -1.641 RESID 20 (F): HA 4.854 4.854 4.366 0.488 RESID 20 (F): CA 60.733 60.733 61.745 -1.012 RESID 20 (F): CB 38.322 38.322 39.131 -0.809 RESID 20 (F): H 8.320 8.320 8.185 0.135 RESID 21 (K): N 122.064 122.064 120.554 1.510 RESID 21 (K): HA 4.025 4.025 4.147 -0.122 RESID 21 (K): CA 58.674 58.674 59.918 -1.244 RESID 21 (K): CB 31.684 31.684 32.449 -0.765 RESID 21 (K): H 8.864 8.864 8.643 0.221 RESID 22 (A): N 121.827 121.827 121.285 0.542 RESID 22 (A): HA 4.213 4.213 4.135 0.078 RESID 22 (A): CB 17.731 17.731 18.112 -0.381 RESID 22 (A): H 8.009 8.009 8.399 -0.390 RESID 23 (A): N 119.945 119.945 121.469 -1.524 RESID 23 (A): HA 4.129 4.129 4.135 -0.006 RESID 23 (A): CA 55.339 55.339 54.906 0.433 RESID 23 (A): CB 18.986 18.986 18.434 0.552 RESID 23 (A): H 8.178 8.178 8.041 0.137 RESID 24 (F): N 121.275 121.275 119.564 1.711 RESID 24 (F): HA 3.538 3.538 4.000 -0.462 RESID 24 (F): CA 62.413 62.413 61.176 1.237 RESID 24 (F): CB 39.741 39.741 39.262 0.479 RESID 24 (F): H 8.925 8.925 8.490 0.435 RESID 25 (D): N 117.407 117.407 119.904 -2.497 RESID 25 (D): HA 4.264 4.264 3.935 0.329 RESID 25 (D): CA 57.014 57.014 57.091 -0.077 RESID 25 (D): CB 39.897 39.897 40.569 -0.672 RESID 25 (D): H 8.714 8.714 8.289 0.425 RESID 26 (I): N 119.320 119.320 119.294 0.026 RESID 26 (I): HA 3.817 3.817 3.584 0.233 RESID 26 (I): CA 63.414 63.414 64.688 -1.274 RESID 26 (I): CB 37.442 37.442 37.876 -0.433 RESID 26 (I): H 7.337 7.337 7.504 -0.167 RESID 27 (F): N 123.734 123.734 117.704 6.030 RESID 27 (F): CA 60.576 60.576 61.158 -0.582 RESID 27 (F): CB 40.618 40.618 39.034 1.584 RESID 27 (F): H 8.139 8.139 7.642 0.497 RESID 28 (V): N 105.007 105.007 117.145 -12.138 RESID 28 (V): HA 4.083 4.083 3.700 0.383 RESID 28 (V): CA 61.156 61.156 63.433 -2.277 RESID 28 (V): CB 31.392 31.392 32.139 -0.747 RESID 28 (V): H 7.505 7.505 7.722 -0.217 RESID 29 (L): N 126.175 126.175 121.129 5.046 RESID 29 (L): HA 4.095 4.095 4.136 -0.041 RESID 29 (L): CA 57.496 57.496 56.742 0.754 RESID 29 (L): CB 41.575 41.575 41.022 0.553 RESID 29 (L): H 7.274 7.274 7.259 0.015 RESID 30 (G): N 113.173 113.173 110.811 2.362 RESID 30 (G): CA 45.540 45.540 44.818 0.722 RESID 30 (G): H 8.950 8.950 8.414 0.536 RESID 31 (A): N 124.109 124.109 124.142 -0.033 RESID 31 (A): HA 4.457 4.457 4.550 -0.093 RESID 31 (A): CA 52.228 52.228 51.102 1.126 RESID 31 (A): CB 19.922 19.922 19.786 0.136 RESID 31 (A): H 8.131 8.131 7.557 0.574 RESID 32 (E): N 124.956 124.956 123.980 0.976 RESID 32 (E): HA 4.100 4.100 3.981 0.119 RESID 32 (E): CA 59.093 59.093 58.795 0.298 RESID 32 (E): CB 29.886 29.886 29.551 0.335 RESID 32 (E): H 9.204 9.204 8.967 0.237 RESID 33 (D): N 115.544 115.544 117.771 -2.227 RESID 33 (D): HA 4.765 4.765 4.494 0.271 RESID 33 (D): CA 53.071 53.071 54.680 -1.609 RESID 33 (D): CB 41.383 41.383 40.931 0.452 RESID 33 (D): H 8.156 8.156 8.147 0.009 RESID 34 (G): N 105.580 105.580 106.851 -1.271 RESID 34 (G): CA 46.739 46.739 45.612 1.127 RESID 34 (G): H 7.582 7.582 7.691 -0.109 RESID 35 (S): N 113.292 113.292 112.231 1.061 RESID 35 (S): HA 4.960 4.960 4.910 0.050 RESID 35 (S): CA 57.390 57.390 55.746 1.644 RESID 35 (S): CB 66.240 66.240 66.686 -0.446 RESID 35 (S): H 7.584 7.584 7.377 0.207 RESID 36 (I): N 119.513 119.513 118.595 0.918 RESID 36 (I): HA 3.763 3.763 4.413 -0.650 RESID 36 (I): CA 63.288 63.288 61.357 1.931 RESID 36 (I): CB 39.605 39.605 37.335 2.270 RESID 36 (I): H 9.028 9.028 8.034 0.994 RESID 37 (S): N 126.146 126.146 121.753 4.393 RESID 37 (S): HA 5.198 5.198 5.011 0.187 RESID 37 (S): CA 57.010 57.010 56.761 0.249 RESID 37 (S): CB 67.563 67.563 65.915 1.648 RESID 37 (S): H 9.571 9.571 9.217 0.354 RESID 38 (T): N 111.059 111.059 113.161 -2.102 RESID 38 (T): HA 4.514 4.514 4.109 0.405 RESID 38 (T): CA 66.653 66.653 65.941 0.712 RESID 38 (T): CB 68.362 68.362 68.451 -0.089 RESID 38 (T): H 8.794 8.794 8.686 0.108 RESID 39 (K): N 123.369 123.369 121.358 2.011 RESID 39 (K): HA 4.056 4.056 3.966 0.090 RESID 39 (K): CA 59.766 59.766 59.653 0.113 RESID 39 (K): CB 32.203 32.203 32.320 -0.117 RESID 39 (K): H 8.044 8.044 7.551 0.493 RESID 40 (E): N 119.970 119.970 119.513 0.457 RESID 40 (E): HA 4.174 4.174 4.128 0.046 RESID 40 (E): CA 61.272 61.272 59.228 2.044 RESID 40 (E): CB 30.192 30.192 29.285 0.907 RESID 40 (E): H 7.714 7.714 7.988 -0.274 RESID 41 (L): N 119.088 119.088 120.579 -1.491 RESID 41 (L): HA 4.249 4.249 4.041 0.208 RESID 41 (L): CA 57.871 57.871 58.026 -0.155 RESID 41 (L): CB 42.236 42.236 41.806 0.430 RESID 41 (L): H 8.375 8.375 7.663 0.712 RESID 42 (G): N 106.311 106.311 106.832 -0.521 RESID 42 (G): CA 48.231 48.231 47.182 1.049 RESID 42 (G): H 8.581 8.581 8.578 0.003 RESID 43 (K): N 120.717 120.717 122.234 -1.517 RESID 43 (K): HA 3.971 3.971 4.063 -0.092 RESID 43 (K): CA 60.040 60.040 59.310 0.730 RESID 43 (K): CB 32.393 32.393 32.559 -0.166 RESID 43 (K): H 7.293 7.293 7.569 -0.276 RESID 44 (V): N 119.884 119.884 119.922 -0.038 RESID 44 (V): HA 3.641 3.641 3.850 -0.209 RESID 44 (V): CA 66.444 66.444 66.295 0.149 RESID 44 (V): CB 32.056 32.056 31.462 0.594 RESID 44 (V): H 7.560 7.560 7.705 -0.145 RESID 45 (M): N 117.256 117.256 118.046 -0.790 RESID 45 (M): HA 4.179 4.179 4.116 0.063 RESID 45 (M): CA 57.934 57.934 57.904 0.030 RESID 45 (M): CB 31.407 31.407 31.279 0.128 RESID 45 (M): H 8.575 8.575 8.142 0.433 RESID 46 (R): N 118.652 118.652 119.484 -0.832 RESID 46 (R): HA 4.594 4.594 4.176 0.418 RESID 46 (R): CA 59.423 59.423 59.291 0.132 RESID 46 (R): CB 29.860 29.860 29.956 -0.096 RESID 46 (R): H 8.080 8.080 8.058 0.022 RESID 47 (M): N 122.632 122.632 117.902 4.730 RESID 47 (M): HA 4.179 4.179 4.207 -0.029 RESID 47 (M): CA 59.178 59.178 58.629 0.549 RESID 47 (M): CB 32.669 32.669 32.570 0.099 RESID 47 (M): H 7.864 7.864 7.608 0.256 RESID 48 (L): N 117.884 117.884 116.922 0.962 RESID 48 (L): HA 4.362 4.362 4.271 0.091 RESID 48 (L): CA 54.538 54.538 55.512 -0.974 RESID 48 (L): CB 41.818 41.818 42.303 -0.485 RESID 48 (L): H 7.485 7.485 7.697 -0.212 RESID 49 (G): N 107.912 107.912 106.106 1.806 RESID 49 (G): CA 45.963 45.963 44.752 1.211 RESID 49 (G): H 7.884 7.884 7.642 0.242 RESID 50 (Q): N 117.606 117.606 119.410 -1.804 RESID 50 (Q): HA 4.501 4.501 4.538 -0.037 RESID 50 (Q): CA 53.392 53.392 54.345 -0.953 RESID 50 (Q): CB 30.773 30.773 32.104 -1.331 RESID 50 (Q): H 8.096 8.096 8.288 -0.192 RESID 51 (N): N 116.663 116.663 120.572 -3.909 RESID 51 (N): HA 5.122 5.122 5.067 0.055 RESID 51 (N): CA 51.230 51.230 50.502 0.728 RESID 51 (N): CB 39.146 39.146 39.684 -0.538 RESID 51 (N): H 8.693 8.693 8.615 0.078 RESID 52 (P): HA 4.689 4.689 4.473 0.216 RESID 53 (T): N 113.865 113.865 113.968 -0.103 RESID 53 (T): H 8.985 8.985 8.115 0.870 RESID 54 (P): HA 4.186 4.186 4.270 -0.084 RESID 54 (P): CA 66.262 66.262 65.684 0.578 RESID 54 (P): CB 31.890 31.890 31.892 -0.002 RESID 55 (E): N 117.475 117.475 117.883 -0.408 RESID 55 (E): HA 4.044 4.044 4.036 0.008 RESID 55 (E): CA 60.615 60.615 59.790 0.825 RESID 55 (E): CB 28.735 28.735 28.776 -0.041 RESID 55 (E): H 8.785 8.785 8.819 -0.034 RESID 56 (E): N 121.699 121.699 119.461 2.238 RESID 56 (E): HA 4.024 4.024 4.089 -0.065 RESID 56 (E): CA 59.255 59.255 59.118 0.137 RESID 56 (E): CB 30.096 30.096 29.289 0.807 RESID 56 (E): H 7.815 7.815 8.067 -0.252 RESID 57 (L): N 118.421 118.421 120.121 -1.700 RESID 57 (L): HA 4.013 4.013 4.005 0.008 RESID 57 (L): CA 56.562 56.562 58.139 -1.577 RESID 57 (L): CB 42.732 42.732 41.530 1.202 RESID 57 (L): H 8.246 8.246 7.749 0.497 RESID 58 (Q): N 118.349 118.349 118.816 -0.467 RESID 58 (Q): HA 3.697 3.697 3.989 -0.292 RESID 58 (Q): CA 58.337 58.337 58.733 -0.396 RESID 58 (Q): CB 28.568 28.568 28.225 0.343 RESID 58 (Q): H 8.003 8.003 8.264 -0.261 RESID 59 (E): N 119.049 119.049 119.769 -0.720 RESID 59 (E): HA 4.097 4.097 4.079 0.018 RESID 59 (E): CA 59.641 59.641 58.817 0.824 RESID 59 (E): CB 29.621 29.621 29.359 0.262 RESID 59 (E): H 7.979 7.979 7.825 0.154 RESID 60 (M): N 117.492 117.492 121.387 -3.895 RESID 60 (M): HA 4.083 4.083 4.176 -0.093 RESID 60 (M): CA 59.764 59.764 59.416 0.348 RESID 60 (M): CB 34.533 34.533 32.979 1.554 RESID 60 (M): H 7.776 7.776 8.515 -0.739 RESID 61 (I): N 118.035 118.035 119.302 -1.267 RESID 61 (I): HA 3.717 3.717 3.683 0.034 RESID 61 (I): CA 63.113 63.113 64.684 -1.571 RESID 61 (I): CB 36.290 36.290 37.921 -1.631 RESID 61 (I): H 7.564 7.564 8.305 -0.741 RESID 62 (D): N 119.355 119.355 120.931 -1.576 RESID 62 (D): HA 4.347 4.347 4.373 -0.026 RESID 62 (D): CA 57.676 57.676 57.658 0.018 RESID 62 (D): CB 40.352 40.352 40.218 0.134 RESID 62 (D): H 8.801 8.801 7.856 0.945 RESID 63 (E): N 116.439 116.439 119.234 -2.795 RESID 63 (E): HA 4.063 4.063 4.008 0.055 RESID 63 (E): CA 58.821 58.821 58.998 -0.177 RESID 63 (E): CB 30.124 30.124 29.884 0.239 RESID 63 (E): H 7.702 7.702 7.843 -0.141 RESID 64 (V): N 112.796 112.796 117.434 -4.638 RESID 64 (V): HA 4.194 4.194 3.764 0.430 RESID 64 (V): CA 61.611 61.611 65.461 -3.850 RESID 64 (V): CB 32.664 32.664 31.765 0.899 RESID 64 (V): H 7.151 7.151 7.448 -0.297 RESID 65 (D): N 121.138 121.138 118.876 2.262 RESID 65 (D): HA 4.510 4.510 4.308 0.202 RESID 65 (D): CA 53.565 53.565 55.981 -2.416 RESID 65 (D): CB 41.017 41.017 41.945 -0.928 RESID 65 (D): H 7.866 7.866 8.016 -0.150 RESID 66 (E): N 128.324 128.324 123.353 4.971 RESID 66 (E): HA 4.194 4.194 4.252 -0.058 RESID 66 (E): CA 58.452 58.452 58.421 0.031 RESID 66 (E): CB 31.113 31.113 30.653 0.460 RESID 66 (E): H 8.187 8.187 8.919 -0.732 RESID 67 (D): N 114.662 114.662 117.890 -3.228 RESID 67 (D): HA 4.690 4.690 4.795 -0.105 RESID 67 (D): CA 52.760 52.760 53.806 -1.046 RESID 67 (D): CB 40.354 40.354 41.564 -1.210 RESID 67 (D): H 8.111 8.111 8.291 -0.180 RESID 68 (G): N 109.084 109.084 108.206 0.878 RESID 68 (G): CA 47.136 47.136 46.092 1.044 RESID 68 (G): H 7.771 7.771 8.151 -0.380 RESID 69 (S): N 117.283 117.283 116.622 0.661 RESID 69 (S): HA 4.217 4.217 4.257 -0.040 RESID 69 (S): CA 60.270 60.270 59.596 0.674 RESID 69 (S): CB 64.648 64.648 63.764 0.884 RESID 69 (S): H 8.632 8.632 8.086 0.546 RESID 70 (G): N 116.242 116.242 109.700 6.542 RESID 70 (G): CA 45.488 45.488 45.607 -0.119 RESID 70 (G): H 10.710 10.710 8.897 1.813 RESID 71 (T): N 106.843 106.843 115.432 -8.589 RESID 71 (T): HA 4.941 4.941 4.580 0.361 RESID 71 (T): CA 58.422 58.422 61.435 -3.013 RESID 71 (T): CB 73.822 73.822 72.017 1.805 RESID 71 (T): H 7.551 7.551 7.490 0.061 RESID 72 (V): N 127.231 127.231 126.158 1.073 RESID 72 (V): HA 5.074 5.074 4.734 0.340 RESID 72 (V): CA 61.797 61.797 60.860 0.937 RESID 72 (V): CB 33.925 33.925 34.014 -0.089 RESID 72 (V): H 9.690 9.690 8.248 1.442 RESID 73 (D): N 129.232 129.232 126.246 2.986 RESID 73 (D): HA 5.092 5.092 5.057 0.035 RESID 73 (D): CA 52.381 52.381 52.197 0.184 RESID 73 (D): CB 42.040 42.040 43.830 -1.790 RESID 73 (D): H 8.828 8.828 8.048 0.780 RESID 74 (F): N 118.313 118.313 120.269 -1.956 RESID 74 (F): HA 3.281 3.281 3.250 0.031 RESID 74 (F): CA 61.369 61.369 61.470 -0.101 RESID 74 (F): CB 38.590 38.590 38.559 0.031 RESID 74 (F): H 8.496 8.496 8.751 -0.255 RESID 75 (D): N 117.592 117.592 118.605 -1.013 RESID 75 (D): HA 3.924 3.924 3.409 0.515 RESID 75 (D): CA 57.857 57.857 57.381 0.476 RESID 75 (D): CB 39.984 39.984 39.603 0.381 RESID 75 (D): H 7.708 7.708 8.485 -0.777 RESID 76 (E): N 120.100 120.100 119.588 0.512 RESID 76 (E): HA 3.919 3.919 3.972 -0.053 RESID 76 (E): CA 58.410 58.410 59.047 -0.637 RESID 76 (E): CB 30.227 30.227 29.459 0.768 RESID 76 (E): H 8.267 8.267 8.351 -0.084 RESID 77 (F): N 122.101 122.101 121.919 0.182 RESID 77 (F): HA 3.691 3.691 4.076 -0.385 RESID 77 (F): CA 60.916 60.916 61.208 -0.292 RESID 77 (F): CB 40.070 40.070 39.095 0.975 RESID 77 (F): H 8.760 8.760 8.506 0.254 RESID 78 (L): N 120.110 120.110 119.687 0.423 RESID 78 (L): HA 3.227 3.227 3.434 -0.207 RESID 78 (L): CA 58.115 58.115 57.855 0.260 RESID 78 (L): CB 41.610 41.610 40.690 0.920 RESID 78 (L): H 8.404 8.404 8.026 0.378 RESID 79 (V): N 116.259 116.259 114.526 1.733 RESID 79 (V): HA 3.207 3.207 3.260 -0.053 RESID 79 (V): CA 66.629 66.629 65.583 1.046 RESID 79 (V): CB 31.437 31.437 30.909 0.528 RESID 79 (V): H 7.132 7.132 7.276 -0.144 RESID 80 (M): N 118.429 118.429 120.592 -2.163 RESID 80 (M): HA 3.810 3.810 3.996 -0.186 RESID 80 (M): CA 57.828 57.828 57.653 0.175 RESID 80 (M): CB 31.114 31.114 31.776 -0.662 RESID 80 (M): H 7.191 7.191 8.425 -1.234 RESID 81 (M): H 8.104 8.104 7.903 0.201 RESID 86 (K): N 118.058 118.058 121.734 -3.676 RESID 86 (K): HA 4.300 4.300 3.969 0.331 RESID 86 (K): CA 57.398 57.398 59.285 -1.887 RESID 86 (K): CB 32.846 32.846 32.659 0.187 RESID 86 (K): H 7.750 7.750 8.414 -0.664 RESID 87 (D): N 120.199 120.199 118.715 1.484 RESID 87 (D): HA 4.658 4.658 4.360 0.298 RESID 87 (D): CA 55.117 55.117 57.582 -2.465 RESID 87 (D): CB 41.376 41.376 40.729 0.647 RESID 87 (D): H 8.102 8.102 7.972 0.130 RESID 88 (D): N 121.497 121.497 118.322 3.175 RESID 88 (D): HA 4.690 4.690 4.463 0.227 RESID 88 (D): CA 54.666 54.666 56.521 -1.855 RESID 88 (D): CB 41.157 41.157 41.188 -0.031 RESID 88 (D): H 8.363 8.363 7.805 0.558 RESID 89 (S): N 115.602 115.602 116.601 -0.999 RESID 89 (S): HA 4.347 4.347 4.299 0.048 RESID 89 (S): CA 59.571 59.571 61.149 -1.578 RESID 89 (S): CB 63.999 63.999 63.086 0.913 RESID 89 (S): H 8.251 8.251 7.766 0.485 RESID 90 (E): N 121.265 121.265 121.513 -0.248 RESID 90 (E): HA 4.230 4.230 4.043 0.187 RESID 90 (E): CA 57.052 57.052 58.773 -1.722 RESID 90 (E): CB 29.810 29.810 29.374 0.436 RESID 90 (E): H 8.331 8.331 8.235 0.096 RESID 91 (N): N 118.544 118.544 116.991 1.553 RESID 91 (N): HA 4.655 4.655 4.513 0.142 RESID 91 (N): CA 53.461 53.461 53.592 -0.131 RESID 91 (N): CB 39.208 39.208 39.169 0.039 RESID 91 (N): H 8.131 8.131 7.515 0.616 RESID 95 (Q): HA 3.993 3.993 4.278 -0.285 RESID 95 (Q): CA 56.411 56.411 56.510 -0.099 RESID 95 (Q): CB 29.282 29.282 29.357 -0.075 RESID 96 (G): N 109.372 109.372 108.831 0.541 RESID 96 (G): CA 45.688 45.688 44.639 1.049 RESID 96 (G): H 8.110 8.110 8.122 -0.012 RESID 97 (R): N 120.154 120.154 121.904 -1.750 RESID 97 (R): HA 4.467 4.467 4.544 -0.077 RESID 97 (R): CA 55.566 55.566 55.258 0.308 RESID 97 (R): CB 31.505 31.505 30.324 1.181 RESID 97 (R): H 7.966 7.966 8.208 -0.242 RESID 99 (V): HA 4.142 4.142 4.224 -0.082 RESID 99 (V): CA 62.039 62.039 61.552 0.487 RESID 99 (V): CB 30.875 30.875 33.991 -3.116 RESID 100 (R): N 125.661 125.661 127.077 -1.416 RESID 100 (R): HA 4.501 4.501 4.176 0.325 RESID 100 (R): CA 55.557 55.557 58.166 -2.609 RESID 100 (R): H 8.379 8.379 8.587 -0.208 RESID 102 (S): HA 4.356 4.356 4.357 -0.001 RESID 102 (S): CA 57.361 57.361 58.643 -1.282 RESID 102 (S): CB 65.237 65.237 64.283 0.954 RESID 103 (A): N 125.468 125.468 127.364 -1.896 RESID 103 (A): HA 4.011 4.011 4.034 -0.023 RESID 103 (A): CA 55.985 55.985 55.074 0.911 RESID 103 (A): CB 18.593 18.593 18.157 0.436 RESID 103 (A): H 9.148 9.148 8.849 0.299 RESID 104 (D): N 115.217 115.217 118.858 -3.641 RESID 104 (D): HA 4.308 4.308 4.359 -0.051 RESID 104 (D): CA 57.307 57.307 57.657 -0.350 RESID 104 (D): CB 40.978 40.978 40.080 0.898 RESID 104 (D): H 8.517 8.517 8.698 -0.181 RESID 105 (A): N 122.884 122.884 122.768 0.116 RESID 105 (A): HA 4.080 4.080 4.119 -0.039 RESID 105 (A): CA 55.104 55.104 55.001 0.103 RESID 105 (A): CB 18.337 18.337 18.421 -0.084 RESID 105 (A): H 7.953 7.953 7.545 0.408 RESID 106 (M): N 118.710 118.710 117.930 0.780 RESID 106 (M): HA 3.987 3.987 4.135 -0.148 RESID 106 (M): CA 59.704 59.704 58.157 1.547 RESID 106 (M): CB 33.450 33.450 31.921 1.529 RESID 106 (M): H 8.186 8.186 7.708 0.478 RESID 107 (M): N 116.864 116.864 118.696 -1.832 RESID 107 (M): HA 4.446 4.446 4.055 0.391 RESID 107 (M): CA 57.649 57.649 59.506 -1.857 RESID 107 (M): CB 31.359 31.359 32.270 -0.911 RESID 107 (M): H 8.483 8.483 8.466 0.017 RESID 108 (Q): N 117.959 117.959 118.384 -0.425 RESID 108 (Q): HA 4.009 4.009 4.004 0.005 RESID 108 (Q): CA 58.986 58.986 58.816 0.170 RESID 108 (Q): CB 28.520 28.520 28.178 0.342 RESID 108 (Q): H 8.359 8.359 8.364 -0.005 RESID 109 (A): N 121.657 121.657 122.692 -1.035 RESID 109 (A): HA 4.139 4.139 4.024 0.115 RESID 109 (A): CA 54.765 54.765 55.016 -0.251 RESID 109 (A): CB 18.439 18.439 18.379 0.060 RESID 109 (A): H 7.855 7.855 8.283 -0.428 RESID 110 (L): N 116.183 116.183 118.391 -2.208 RESID 110 (L): HA 4.125 4.125 4.063 0.062 RESID 110 (L): CA 57.432 57.432 57.357 0.075 RESID 110 (L): CB 42.632 42.632 41.696 0.936 RESID 110 (L): H 7.933 7.933 7.682 0.251 RESID 111 (L): CA 55.610 55.610 56.202 -0.592 RESID 111 (L): CB 42.892 42.892 42.534 0.358 RESID 112 (G): N 109.198 109.198 105.339 3.859 RESID 112 (G): CA 46.067 46.067 45.874 0.193 RESID 112 (G): H 7.928 7.928 8.361 -0.433 RESID 113 (A): N 124.374 124.374 121.298 3.076 RESID 113 (A): HA 4.263 4.263 4.068 0.195 RESID 113 (A): CA 53.404 53.404 53.686 -0.282 RESID 113 (A): CB 18.713 18.713 19.233 -0.520 RESID 113 (A): H 8.211 8.211 8.168 0.043 RESID 114 (R): N 117.947 117.947 119.108 -1.161 RESID 114 (R): HA 4.247 4.247 4.397 -0.150 RESID 114 (R): CA 56.568 56.568 55.459 1.109 RESID 114 (R): CB 30.389 30.389 31.131 -0.742 RESID 114 (R): H 7.974 7.974 8.159 -0.185 RESID 115 (A): N 123.079 123.079 125.510 -2.431 RESID 115 (A): HA 4.216 4.216 4.405 -0.189 RESID 115 (A): CA 52.783 52.783 51.436 1.347 RESID 115 (A): CB 18.915 18.915 20.032 -1.117 RESID 115 (A): H 7.969 7.969 8.274 -0.305 RESID 116 (K): N 120.562 120.562 119.673 0.889 RESID 116 (K): HA 4.239 4.239 4.435 -0.196 RESID 116 (K): CA 57.421 57.421 55.910 1.511 RESID 116 (K): CB 33.373 33.373 33.190 0.184 RESID 116 (K): H 8.310 8.310 8.262 0.048 RESID 117 (E): N 121.115 121.115 121.924 -0.809 RESID 117 (E): HA 4.259 4.259 4.535 -0.276 RESID 117 (E): CA 57.347 57.347 55.875 1.472 RESID 117 (E): CB 30.037 30.037 28.350 1.687 RESID 117 (E): H 8.646 8.646 8.578 0.068 RESID 118 (S): N 115.616 115.616 117.095 -1.479 RESID 118 (S): HA 4.322 4.322 4.265 0.057 RESID 118 (S): CA 59.082 59.082 60.904 -1.822 RESID 118 (S): CB 63.624 63.624 63.568 0.056 RESID 118 (S): H 8.346 8.346 8.706 -0.360 RESID 119 (L): N 122.984 122.984 120.581 2.403 RESID 119 (L): HA 4.308 4.308 4.355 -0.047 RESID 119 (L): CA 55.503 55.503 54.992 0.510 RESID 119 (L): CB 42.261 42.261 42.480 -0.218 RESID 119 (L): H 7.970 7.970 7.855 0.115 RESID 120 (D): N 120.516 120.516 117.350 3.166 RESID 120 (D): HA 4.610 4.610 4.230 0.380 RESID 120 (D): CA 54.452 54.452 55.249 -0.797 RESID 120 (D): CB 41.020 41.020 39.840 1.179 RESID 120 (D): H 8.149 8.149 7.768 0.381 RESID 121 (L): N 122.598 122.598 119.978 2.620 RESID 121 (L): HA 4.275 4.275 3.980 0.295 RESID 121 (L): CA 56.021 56.021 56.335 -0.314 RESID 121 (L): CB 42.054 42.054 42.098 -0.044 RESID 121 (L): H 8.111 8.111 8.426 -0.315 RESID 122 (R): N 119.425 119.425 118.996 0.429 RESID 122 (R): HA 4.247 4.247 4.009 0.238 RESID 122 (R): CA 56.615 56.615 57.164 -0.549 RESID 122 (R): CB 30.436 30.436 29.749 0.687 RESID 122 (R): H 8.131 8.131 8.764 -0.633 RESID 123 (A): CA 53.144 53.144 52.403 0.741 RESID 123 (A): CB 19.123 19.123 19.728 -0.605 RESID 124 (H): N 117.075 117.075 117.759 -0.684 RESID 124 (H): CA 56.097 56.097 55.361 0.736 RESID 124 (H): CB 30.425 30.425 31.248 -0.823 RESID 124 (H): H 8.185 8.185 8.294 -0.109 RESID 125 (L): HA 4.354 4.354 4.824 -0.470 RESID 125 (L): CA 55.257 55.257 54.448 0.809 RESID 125 (L): CB 42.301 42.301 43.123 -0.822 N HA C CA CB H RESID -7 (G): -0.688 ----- ----- 0.779 ----- -0.294 RESID 0 (D): -1.578 0.073 ----- 0.267 -0.342 -0.077 RESID 1 (M): 0.802 0.383 ----- -0.061 2.121 -0.207 RESID 2 (D): 0.067 0.322 ----- -0.795 0.956 ----- RESID 3 (D): -0.361 0.029 ----- -0.643 0.384 -0.368 RESID 4 (I): 0.977 0.117 ----- -0.490 -0.151 0.021 RESID 5 (Y): 2.181 0.285 ----- 0.064 0.181 -0.059 RESID 6 (K): 0.336 0.013 ----- 0.526 0.207 -0.666 RESID 7 (A): -0.706 0.085 ----- -0.549 0.142 -0.062 RESID 8 (A): -1.017 -0.058 ----- 0.092 0.186 -0.048 RESID 9 (V): 0.011 -0.035 ----- -0.383 0.028 0.551 RESID 10 (E): 1.190 0.078 ----- -0.358 -0.516 -0.424 RESID 11 (Q): -1.281 0.173 ----- -1.671 0.579 -0.381 RESID 12 (L): -2.286 0.322 ----- 0.295 1.201 -0.204 RESID 13 (T): -0.312 -0.087 ----- 0.777 0.797 0.861 RESID 14 (E): 0.155 -0.039 ----- -0.654 -0.035 0.134 RESID 15 (E): -1.836 0.016 ----- 0.757 -0.076 -0.033 RESID 16 (Q): 0.674 -0.237 ----- 0.170 0.707 0.135 RESID 17 (K): -1.409 -0.114 ----- 2.039 -0.352 0.087 RESID 18 (N): -0.941 0.095 ----- -0.523 -0.689 -0.025 RESID 19 (E): 2.776 0.186 ----- 0.213 -0.044 -0.055 RESID 20 (F): -1.641 0.488 ----- -1.012 -0.809 0.135 RESID 21 (K): 1.510 -0.122 ----- -1.244 -0.765 0.221 RESID 22 (A): 0.542 0.078 ----- ----- -0.381 -0.390 RESID 23 (A): -1.524 -0.006 ----- 0.433 0.552 0.137 RESID 24 (F): 1.711 -0.462 ----- 1.237 0.479 0.435 RESID 25 (D): -2.497 0.329 ----- -0.077 -0.672 0.425 RESID 26 (I): 0.026 0.233 ----- -1.274 -0.433 -0.167 RESID 27 (F): 6.030 ----- ----- -0.582 1.584 0.497 RESID 28 (V): -12.138 0.383 ----- -2.277 -0.747 -0.217 RESID 29 (L): 5.046 -0.041 ----- 0.754 0.553 0.015 RESID 30 (G): 2.362 ----- ----- 0.722 ----- 0.536 RESID 31 (A): -0.033 -0.093 ----- 1.126 0.136 0.574 RESID 32 (E): 0.976 0.119 ----- 0.298 0.335 0.237 RESID 33 (D): -2.227 0.271 ----- -1.609 0.452 0.009 RESID 34 (G): -1.271 ----- ----- 1.127 ----- -0.109 RESID 35 (S): 1.061 0.050 ----- 1.644 -0.446 0.207 RESID 36 (I): 0.918 -0.650 ----- 1.931 2.270 0.994 RESID 37 (S): 4.393 0.187 ----- 0.249 1.648 0.354 RESID 38 (T): -2.102 0.405 ----- 0.712 -0.089 0.108 RESID 39 (K): 2.011 0.090 ----- 0.113 -0.117 0.493 RESID 40 (E): 0.457 0.046 ----- 2.044 0.907 -0.274 RESID 41 (L): -1.491 0.208 ----- -0.155 0.430 0.712 RESID 42 (G): -0.521 ----- ----- 1.049 ----- 0.003 RESID 43 (K): -1.517 -0.092 ----- 0.730 -0.166 -0.276 RESID 44 (V): -0.038 -0.209 ----- 0.149 0.594 -0.145 RESID 45 (M): -0.790 0.063 ----- 0.030 0.128 0.433 RESID 46 (R): -0.832 0.418 ----- 0.132 -0.096 0.022 RESID 47 (M): 4.730 -0.029 ----- 0.549 0.099 0.256 RESID 48 (L): 0.962 0.091 ----- -0.974 -0.485 -0.212 RESID 49 (G): 1.806 ----- ----- 1.211 ----- 0.242 RESID 50 (Q): -1.804 -0.037 ----- -0.953 -1.331 -0.192 RESID 51 (N): -3.909 0.055 ----- 0.728 -0.538 0.078 RESID 52 (P): ----- 0.216 ----- ----- ----- ----- RESID 53 (T): -0.103 ----- ----- ----- ----- 0.870 RESID 54 (P): ----- -0.084 ----- 0.578 -0.002 ----- RESID 55 (E): -0.408 0.008 ----- 0.825 -0.041 -0.034 RESID 56 (E): 2.238 -0.065 ----- 0.137 0.807 -0.252 RESID 57 (L): -1.700 0.008 ----- -1.577 1.202 0.497 RESID 58 (Q): -0.467 -0.292 ----- -0.396 0.343 -0.261 RESID 59 (E): -0.720 0.018 ----- 0.824 0.262 0.154 RESID 60 (M): -3.895 -0.093 ----- 0.348 1.554 -0.739 RESID 61 (I): -1.267 0.034 ----- -1.571 -1.631 -0.741 RESID 62 (D): -1.576 -0.026 ----- 0.018 0.134 0.945 RESID 63 (E): -2.795 0.055 ----- -0.177 0.239 -0.141 RESID 64 (V): -4.638 0.430 ----- -3.850 0.899 -0.297 RESID 65 (D): 2.262 0.202 ----- -2.416 -0.928 -0.150 RESID 66 (E): 4.971 -0.058 ----- 0.031 0.460 -0.732 RESID 67 (D): -3.228 -0.105 ----- -1.046 -1.210 -0.180 RESID 68 (G): 0.878 ----- ----- 1.044 ----- -0.380 RESID 69 (S): 0.661 -0.040 ----- 0.674 0.884 0.546 RESID 70 (G): 6.542 ----- ----- -0.119 ----- 1.813 RESID 71 (T): -8.589 0.361 ----- -3.013 1.805 0.061 RESID 72 (V): 1.073 0.340 ----- 0.937 -0.089 1.442 RESID 73 (D): 2.986 0.035 ----- 0.184 -1.790 0.780 RESID 74 (F): -1.956 0.031 ----- -0.101 0.031 -0.255 RESID 75 (D): -1.013 0.515 ----- 0.476 0.381 -0.777 RESID 76 (E): 0.512 -0.053 ----- -0.637 0.768 -0.084 RESID 77 (F): 0.182 -0.385 ----- -0.292 0.975 0.254 RESID 78 (L): 0.423 -0.207 ----- 0.260 0.920 0.378 RESID 79 (V): 1.733 -0.053 ----- 1.046 0.528 -0.144 RESID 80 (M): -2.163 -0.186 ----- 0.175 -0.662 -1.234 RESID 81 (M): ----- ----- ----- ----- ----- 0.201 RESID 86 (K): -3.676 0.331 ----- -1.887 0.187 -0.664 RESID 87 (D): 1.484 0.298 ----- -2.465 0.647 0.130 RESID 88 (D): 3.175 0.227 ----- -1.855 -0.031 0.558 RESID 89 (S): -0.999 0.048 ----- -1.578 0.913 0.485 RESID 90 (E): -0.248 0.187 ----- -1.722 0.436 0.096 RESID 91 (N): 1.553 0.142 ----- -0.131 0.039 0.616 RESID 95 (Q): ----- -0.285 ----- -0.099 -0.075 ----- RESID 96 (G): 0.541 ----- ----- 1.049 ----- -0.012 RESID 97 (R): -1.750 -0.077 ----- 0.308 1.181 -0.242 RESID 99 (V): ----- -0.082 ----- 0.487 -3.116 ----- RESID 100 (R): -1.416 0.325 ----- -2.609 ----- -0.208 RESID 102 (S): ----- -0.001 ----- -1.282 0.954 ----- RESID 103 (A): -1.896 -0.023 ----- 0.911 0.436 0.299 RESID 104 (D): -3.641 -0.051 ----- -0.350 0.898 -0.181 RESID 105 (A): 0.116 -0.039 ----- 0.103 -0.084 0.408 RESID 106 (M): 0.780 -0.148 ----- 1.547 1.529 0.478 RESID 107 (M): -1.832 0.391 ----- -1.857 -0.911 0.017 RESID 108 (Q): -0.425 0.005 ----- 0.170 0.342 -0.005 RESID 109 (A): -1.035 0.115 ----- -0.251 0.060 -0.428 RESID 110 (L): -2.208 0.062 ----- 0.075 0.936 0.251 RESID 111 (L): ----- ----- ----- -0.592 0.358 ----- RESID 112 (G): 3.859 ----- ----- 0.193 ----- -0.433 RESID 113 (A): 3.076 0.195 ----- -0.282 -0.520 0.043 RESID 114 (R): -1.161 -0.150 ----- 1.109 -0.742 -0.185 RESID 115 (A): -2.431 -0.189 ----- 1.347 -1.117 -0.305 RESID 116 (K): 0.889 -0.196 ----- 1.511 0.184 0.048 RESID 117 (E): -0.809 -0.276 ----- 1.472 1.687 0.068 RESID 118 (S): -1.479 0.057 ----- -1.822 0.056 -0.360 RESID 119 (L): 2.403 -0.047 ----- 0.510 -0.218 0.115 RESID 120 (D): 3.166 0.380 ----- -0.797 1.179 0.381 RESID 121 (L): 2.620 0.295 ----- -0.314 -0.044 -0.315 RESID 122 (R): 0.429 0.238 ----- -0.549 0.687 -0.633 RESID 123 (A): ----- ----- ----- 0.741 -0.605 ----- RESID 124 (H): -0.684 ----- ----- 0.736 -0.823 -0.109 RESID 125 (L): ----- -0.470 ----- 0.809 -0.822 ----- DATA CS_STAT_INFO N RMS: 2.504 ppm Count: 114 Average Difference: 0.146 +/- 2.511 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 126 Average Difference: -0.073 +/- 0.217 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: 1.105 ppm Count: 120 Average Difference: 0.087 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 0.847 ppm Count: 110 Average Difference: -0.132 +/- 0.841 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 115 Average Difference: -0.058 +/- 0.443 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID -9 (H): CB 30.577 30.577 28.020 2.557 RESID -7 (G): N 108.818 108.818 108.845 -0.027 RESID -7 (G): CA 45.184 45.184 45.839 -0.655 RESID -7 (G): H 8.330 8.330 8.408 -0.078 RESID 0 (D): N 115.716 115.716 117.031 -1.315 RESID 0 (D): HA 4.488 4.488 4.568 -0.080 RESID 0 (D): CA 58.683 58.683 58.394 0.289 RESID 0 (D): CB 63.996 63.996 63.966 0.030 RESID 0 (D): H 8.155 8.155 8.357 -0.202 RESID 1 (M): N 121.815 121.815 125.558 -3.743 RESID 1 (M): HA 4.450 4.450 4.583 -0.133 RESID 1 (M): CA 55.996 55.996 54.847 1.149 RESID 1 (M): CB 32.334 32.334 33.462 -1.127 RESID 1 (M): H 8.553 8.553 8.391 0.162 RESID 2 (D): N 119.828 119.828 124.600 -4.772 RESID 2 (D): HA 4.481 4.481 4.160 0.321 RESID 2 (D): CA 56.123 56.123 57.120 -0.997 RESID 2 (D): CB 41.111 41.111 40.763 0.348 RESID 3 (D): N 119.912 119.912 120.050 -0.138 RESID 3 (D): HA 4.476 4.476 4.437 0.039 RESID 3 (D): CA 56.220 56.220 56.804 -0.584 RESID 3 (D): CB 40.942 40.942 40.751 0.191 RESID 3 (D): H 8.098 8.098 8.593 -0.495 RESID 4 (I): N 120.617 120.617 120.263 0.354 RESID 4 (I): HA 3.847 3.847 3.679 0.168 RESID 4 (I): CA 63.837 63.837 64.639 -0.803 RESID 4 (I): CB 37.788 37.788 38.100 -0.312 RESID 4 (I): H 7.897 7.897 7.462 0.435 RESID 5 (Y): N 121.116 121.116 118.966 2.150 RESID 5 (Y): HA 4.308 4.308 3.989 0.319 RESID 5 (Y): CA 60.251 60.251 61.582 -1.331 RESID 5 (Y): CB 37.589 37.589 37.664 -0.075 RESID 5 (Y): H 7.961 7.961 7.827 0.134 RESID 6 (K): N 120.005 120.005 119.558 0.447 RESID 6 (K): HA 3.923 3.923 3.925 -0.002 RESID 6 (K): CA 59.544 59.544 59.172 0.372 RESID 6 (K): CB 32.355 32.355 32.474 -0.119 RESID 6 (K): H 8.008 8.008 8.280 -0.272 RESID 7 (A): N 120.589 120.589 121.408 -0.819 RESID 7 (A): HA 4.154 4.154 4.079 0.075 RESID 7 (A): CA 54.517 54.517 54.889 -0.372 RESID 7 (A): CB 18.086 18.086 18.059 0.027 RESID 7 (A): H 7.816 7.816 8.024 -0.208 RESID 8 (A): N 120.065 120.065 120.421 -0.356 RESID 8 (A): HA 4.154 4.154 3.952 0.202 RESID 8 (A): CA 54.698 54.698 54.704 -0.006 RESID 8 (A): CB 18.483 18.483 18.584 -0.101 RESID 8 (A): H 7.622 7.622 7.910 -0.288 RESID 9 (V): N 118.101 118.101 116.718 1.383 RESID 9 (V): HA 3.559 3.559 3.684 -0.125 RESID 9 (V): CA 66.034 66.034 65.629 0.405 RESID 9 (V): CB 31.682 31.682 31.706 -0.024 RESID 9 (V): H 7.974 7.974 7.305 0.669 RESID 10 (E): N 118.217 118.217 120.075 -1.858 RESID 10 (E): HA 4.127 4.127 4.033 0.094 RESID 10 (E): CA 58.269 58.269 58.787 -0.518 RESID 10 (E): CB 29.564 29.564 29.535 0.028 RESID 10 (E): H 7.682 7.682 7.825 -0.143 RESID 11 (Q): N 114.903 114.903 116.999 -2.096 RESID 11 (Q): HA 4.323 4.323 4.276 0.047 RESID 11 (Q): CA 55.652 55.652 55.332 0.320 RESID 11 (Q): CB 29.447 29.447 29.117 0.330 RESID 11 (Q): H 7.404 7.404 7.606 -0.202 RESID 12 (L): N 120.467 120.467 118.816 1.651 RESID 12 (L): HA 4.582 4.582 4.394 0.188 RESID 12 (L): CA 54.997 54.997 55.501 -0.504 RESID 12 (L): CB 43.566 43.566 42.688 0.879 RESID 12 (L): H 7.354 7.354 7.367 -0.013 RESID 13 (T): N 113.431 113.431 110.180 3.251 RESID 13 (T): HA 4.462 4.462 4.535 -0.073 RESID 13 (T): CA 60.759 60.759 60.688 0.070 RESID 13 (T): CB 71.101 71.101 70.909 0.192 RESID 13 (T): H 8.844 8.844 7.981 0.863 RESID 14 (E): N 121.790 121.790 123.152 -1.362 RESID 14 (E): HA 3.963 3.963 4.040 -0.077 RESID 14 (E): CA 59.874 59.874 60.180 -0.306 RESID 14 (E): CB 29.318 29.318 29.266 0.052 RESID 14 (E): H 9.013 9.013 9.111 -0.098 RESID 15 (E): N 117.495 117.495 118.577 -1.082 RESID 15 (E): HA 4.060 4.060 4.098 -0.038 RESID 15 (E): CA 60.332 60.332 59.749 0.583 RESID 15 (E): CB 29.176 29.176 29.058 0.118 RESID 15 (E): H 8.653 8.653 8.735 -0.082 RESID 16 (Q): N 119.205 119.205 118.099 1.106 RESID 16 (Q): HA 3.857 3.857 4.197 -0.340 RESID 16 (Q): CA 58.948 58.948 58.256 0.692 RESID 16 (Q): CB 29.731 29.731 28.411 1.320 RESID 16 (Q): H 7.839 7.839 7.681 0.158 RESID 17 (K): N 119.027 119.027 121.214 -2.187 RESID 17 (K): HA 4.024 4.024 4.193 -0.169 RESID 17 (K): CA 61.688 61.688 59.828 1.860 RESID 17 (K): CB 32.056 32.056 32.411 -0.355 RESID 17 (K): H 8.539 8.539 8.064 0.475 RESID 18 (N): N 117.428 117.428 118.504 -1.076 RESID 18 (N): HA 4.562 4.562 4.440 0.122 RESID 18 (N): CA 56.173 56.173 56.861 -0.688 RESID 18 (N): CB 37.804 37.804 38.367 -0.563 RESID 18 (N): H 8.552 8.552 8.567 -0.015 RESID 19 (E): N 123.611 123.611 120.695 2.916 RESID 19 (E): HA 4.205 4.205 4.127 0.078 RESID 19 (E): CA 59.798 59.798 59.447 0.351 RESID 19 (E): CB 29.406 29.406 29.454 -0.048 RESID 19 (E): H 8.012 8.012 7.867 0.145 RESID 20 (F): N 117.357 117.357 121.190 -3.833 RESID 20 (F): HA 4.854 4.854 4.176 0.678 RESID 20 (F): CA 60.733 60.733 60.983 -0.250 RESID 20 (F): CB 38.322 38.322 39.260 -0.938 RESID 20 (F): H 8.320 8.320 8.504 -0.184 RESID 21 (K): N 122.064 122.064 119.887 2.177 RESID 21 (K): HA 4.025 4.025 3.748 0.277 RESID 21 (K): CA 58.674 58.674 59.711 -1.037 RESID 21 (K): CB 31.684 31.684 32.315 -0.631 RESID 21 (K): H 8.864 8.864 8.477 0.387 RESID 22 (A): N 121.827 121.827 120.535 1.292 RESID 22 (A): HA 4.213 4.213 4.164 0.049 RESID 22 (A): CB 17.731 17.731 18.507 -0.776 RESID 22 (A): H 8.009 8.009 7.527 0.482 RESID 23 (A): N 119.945 119.945 121.523 -1.578 RESID 23 (A): HA 4.129 4.129 4.101 0.028 RESID 23 (A): CA 55.339 55.339 54.385 0.954 RESID 23 (A): CB 18.986 18.986 18.193 0.793 RESID 23 (A): H 8.178 8.178 7.905 0.273 RESID 24 (F): N 121.275 121.275 118.955 2.320 RESID 24 (F): HA 3.538 3.538 3.635 -0.097 RESID 24 (F): CA 62.413 62.413 61.354 1.059 RESID 24 (F): CB 39.741 39.741 38.848 0.893 RESID 24 (F): H 8.925 8.925 8.342 0.583 RESID 25 (D): N 117.407 117.407 118.575 -1.168 RESID 25 (D): HA 4.264 4.264 4.258 0.006 RESID 25 (D): CA 57.014 57.014 57.650 -0.636 RESID 25 (D): CB 39.897 39.897 40.364 -0.467 RESID 25 (D): H 8.714 8.714 7.811 0.903 RESID 26 (I): N 119.320 119.320 118.880 0.440 RESID 26 (I): HA 3.817 3.817 3.703 0.114 RESID 26 (I): CA 63.414 63.414 64.040 -0.626 RESID 26 (I): CB 37.442 37.442 37.974 -0.532 RESID 26 (I): H 7.337 7.337 7.073 0.264 RESID 27 (F): N 123.734 123.734 118.862 4.872 RESID 27 (F): CA 60.576 60.576 61.585 -1.009 RESID 27 (F): CB 40.618 40.618 39.498 1.121 RESID 27 (F): H 8.139 8.139 8.313 -0.174 RESID 28 (V): N 105.007 105.007 109.380 -4.373 RESID 28 (V): HA 4.083 4.083 4.205 -0.122 RESID 28 (V): CA 61.156 61.156 60.268 0.888 RESID 28 (V): CB 31.392 31.392 31.755 -0.362 RESID 28 (V): H 7.505 7.505 7.326 0.179 RESID 29 (L): N 126.175 126.175 125.466 0.709 RESID 29 (L): HA 4.095 4.095 4.124 -0.029 RESID 29 (L): CA 57.496 57.496 56.165 1.331 RESID 29 (L): CB 41.575 41.575 40.148 1.427 RESID 29 (L): H 7.274 7.274 7.520 -0.246 RESID 30 (G): N 113.173 113.173 112.209 0.964 RESID 30 (G): CA 45.540 45.540 45.118 0.422 RESID 30 (G): H 8.950 8.950 8.346 0.604 RESID 31 (A): N 124.109 124.109 124.267 -0.158 RESID 31 (A): HA 4.457 4.457 4.425 0.032 RESID 31 (A): CA 52.228 52.228 51.035 1.193 RESID 31 (A): CB 19.922 19.922 18.713 1.209 RESID 31 (A): H 8.131 8.131 7.674 0.457 RESID 32 (E): N 124.956 124.956 124.545 0.411 RESID 32 (E): HA 4.100 4.100 4.076 0.024 RESID 32 (E): CA 59.093 59.093 58.245 0.848 RESID 32 (E): CB 29.886 29.886 29.476 0.410 RESID 32 (E): H 9.204 9.204 8.560 0.644 RESID 33 (D): N 115.544 115.544 117.869 -2.325 RESID 33 (D): HA 4.765 4.765 4.516 0.249 RESID 33 (D): CA 53.071 53.071 54.396 -1.325 RESID 33 (D): CB 41.383 41.383 41.021 0.362 RESID 33 (D): H 8.156 8.156 8.129 0.027 RESID 34 (G): N 105.580 105.580 107.334 -1.754 RESID 34 (G): CA 46.739 46.739 45.794 0.945 RESID 34 (G): H 7.582 7.582 7.731 -0.149 RESID 35 (S): N 113.292 113.292 114.054 -0.762 RESID 35 (S): HA 4.960 4.960 4.717 0.243 RESID 35 (S): CA 57.390 57.390 57.177 0.213 RESID 35 (S): CB 66.240 66.240 66.511 -0.271 RESID 35 (S): H 7.584 7.584 7.518 0.066 RESID 36 (I): N 119.513 119.513 124.490 -4.977 RESID 36 (I): HA 3.763 3.763 4.253 -0.490 RESID 36 (I): CA 63.288 63.288 61.734 1.554 RESID 36 (I): CB 39.605 39.605 37.717 1.888 RESID 36 (I): H 9.028 9.028 8.158 0.871 RESID 37 (S): N 126.146 126.146 122.679 3.467 RESID 37 (S): HA 5.198 5.198 4.926 0.272 RESID 37 (S): CA 57.010 57.010 56.331 0.679 RESID 37 (S): CB 67.563 67.563 65.701 1.862 RESID 37 (S): H 9.571 9.571 8.272 1.299 RESID 38 (T): N 111.059 111.059 113.591 -2.532 RESID 38 (T): HA 4.514 4.514 4.045 0.469 RESID 38 (T): CA 66.653 66.653 65.847 0.806 RESID 38 (T): CB 68.362 68.362 68.269 0.093 RESID 38 (T): H 8.794 8.794 8.883 -0.089 RESID 39 (K): N 123.369 123.369 121.635 1.734 RESID 39 (K): HA 4.056 4.056 4.034 0.022 RESID 39 (K): CA 59.766 59.766 59.512 0.254 RESID 39 (K): CB 32.203 32.203 32.087 0.116 RESID 39 (K): H 8.044 8.044 7.644 0.400 RESID 40 (E): N 119.970 119.970 120.353 -0.383 RESID 40 (E): HA 4.174 4.174 4.046 0.128 RESID 40 (E): CA 61.272 61.272 59.052 2.220 RESID 40 (E): CB 30.192 30.192 29.230 0.962 RESID 40 (E): H 7.714 7.714 7.499 0.215 RESID 41 (L): N 119.088 119.088 119.947 -0.859 RESID 41 (L): HA 4.249 4.249 4.224 0.025 RESID 41 (L): CA 57.871 57.871 57.733 0.138 RESID 41 (L): CB 42.236 42.236 41.292 0.944 RESID 41 (L): H 8.375 8.375 8.120 0.255 RESID 42 (G): N 106.311 106.311 106.996 -0.685 RESID 42 (G): CA 48.231 48.231 47.331 0.899 RESID 42 (G): H 8.581 8.581 8.655 -0.074 RESID 43 (K): N 120.717 120.717 122.592 -1.875 RESID 43 (K): HA 3.971 3.971 4.083 -0.112 RESID 43 (K): CA 60.040 60.040 58.846 1.194 RESID 43 (K): CB 32.393 32.393 32.136 0.257 RESID 43 (K): H 7.293 7.293 7.735 -0.442 RESID 44 (V): N 119.884 119.884 119.474 0.410 RESID 44 (V): HA 3.641 3.641 3.628 0.013 RESID 44 (V): CA 66.444 66.444 66.755 -0.311 RESID 44 (V): CB 32.056 32.056 31.252 0.804 RESID 44 (V): H 7.560 7.560 7.735 -0.175 RESID 45 (M): N 117.256 117.256 117.547 -0.291 RESID 45 (M): HA 4.179 4.179 4.148 0.031 RESID 45 (M): CA 57.934 57.934 57.200 0.733 RESID 45 (M): CB 31.407 31.407 30.943 0.464 RESID 45 (M): H 8.575 8.575 8.178 0.397 RESID 46 (R): N 118.652 118.652 121.204 -2.552 RESID 46 (R): HA 4.594 4.594 4.218 0.376 RESID 46 (R): CA 59.423 59.423 59.483 -0.060 RESID 46 (R): CB 29.860 29.860 30.202 -0.342 RESID 46 (R): H 8.080 8.080 8.181 -0.101 RESID 47 (M): N 122.632 122.632 117.923 4.709 RESID 47 (M): HA 4.179 4.179 4.135 0.044 RESID 47 (M): CA 59.178 59.178 58.407 0.770 RESID 47 (M): CB 32.669 32.669 32.711 -0.042 RESID 47 (M): H 7.864 7.864 7.634 0.230 RESID 48 (L): N 117.884 117.884 116.633 1.251 RESID 48 (L): HA 4.362 4.362 4.039 0.323 RESID 48 (L): CA 54.538 54.538 55.987 -1.449 RESID 48 (L): CB 41.818 41.818 41.927 -0.109 RESID 48 (L): H 7.485 7.485 7.598 -0.113 RESID 49 (G): N 107.912 107.912 104.670 3.242 RESID 49 (G): CA 45.963 45.963 44.811 1.152 RESID 49 (G): H 7.884 7.884 7.520 0.364 RESID 50 (Q): N 117.606 117.606 120.137 -2.531 RESID 50 (Q): HA 4.501 4.501 4.527 -0.026 RESID 50 (Q): CA 53.392 53.392 54.509 -1.117 RESID 50 (Q): CB 30.773 30.773 31.474 -0.701 RESID 50 (Q): H 8.096 8.096 8.002 0.094 RESID 51 (N): N 116.663 116.663 121.214 -4.551 RESID 51 (N): HA 5.122 5.122 5.159 -0.037 RESID 51 (N): CA 51.230 51.230 50.788 0.442 RESID 51 (N): CB 39.146 39.146 38.785 0.361 RESID 51 (N): H 8.693 8.693 8.685 0.008 RESID 52 (P): HA 4.689 4.689 4.529 0.160 RESID 53 (T): N 113.865 113.865 113.934 -0.069 RESID 53 (T): H 8.985 8.985 8.483 0.502 RESID 54 (P): HA 4.186 4.186 4.199 -0.013 RESID 54 (P): CA 66.262 66.262 65.382 0.881 RESID 54 (P): CB 31.890 31.890 31.786 0.104 RESID 55 (E): N 117.475 117.475 118.522 -1.047 RESID 55 (E): HA 4.044 4.044 3.981 0.063 RESID 55 (E): CA 60.615 60.615 59.952 0.663 RESID 55 (E): CB 28.735 28.735 29.427 -0.692 RESID 55 (E): H 8.785 8.785 8.896 -0.111 RESID 56 (E): N 121.699 121.699 119.388 2.311 RESID 56 (E): HA 4.024 4.024 4.342 -0.318 RESID 56 (E): CA 59.255 59.255 58.757 0.498 RESID 56 (E): CB 30.096 30.096 29.524 0.572 RESID 56 (E): H 7.815 7.815 7.581 0.234 RESID 57 (L): N 118.421 118.421 121.860 -3.439 RESID 57 (L): HA 4.013 4.013 4.010 0.003 RESID 57 (L): CA 56.562 56.562 57.875 -1.313 RESID 57 (L): CB 42.732 42.732 41.777 0.955 RESID 57 (L): H 8.246 8.246 7.827 0.419 RESID 58 (Q): N 118.349 118.349 119.233 -0.884 RESID 58 (Q): HA 3.697 3.697 3.978 -0.281 RESID 58 (Q): CA 58.337 58.337 59.200 -0.863 RESID 58 (Q): CB 28.568 28.568 28.521 0.047 RESID 58 (Q): H 8.003 8.003 8.549 -0.546 RESID 59 (E): N 119.049 119.049 120.177 -1.128 RESID 59 (E): HA 4.097 4.097 4.015 0.082 RESID 59 (E): CA 59.641 59.641 59.171 0.470 RESID 59 (E): CB 29.621 29.621 29.414 0.207 RESID 59 (E): H 7.979 7.979 7.805 0.174 RESID 60 (M): N 117.492 117.492 120.188 -2.696 RESID 60 (M): HA 4.083 4.083 4.125 -0.042 RESID 60 (M): CA 59.764 59.764 59.353 0.411 RESID 60 (M): CB 34.533 34.533 32.773 1.760 RESID 60 (M): H 7.776 7.776 8.183 -0.407 RESID 61 (I): N 118.035 118.035 119.692 -1.657 RESID 61 (I): HA 3.717 3.717 3.580 0.137 RESID 61 (I): CA 63.113 63.113 65.201 -2.088 RESID 61 (I): CB 36.290 36.290 37.715 -1.425 RESID 61 (I): H 7.564 7.564 7.931 -0.367 RESID 62 (D): N 119.355 119.355 119.679 -0.324 RESID 62 (D): HA 4.347 4.347 4.300 0.047 RESID 62 (D): CA 57.676 57.676 57.534 0.142 RESID 62 (D): CB 40.352 40.352 40.826 -0.474 RESID 62 (D): H 8.801 8.801 8.254 0.547 RESID 63 (E): N 116.439 116.439 118.858 -2.419 RESID 63 (E): HA 4.063 4.063 4.107 -0.044 RESID 63 (E): CA 58.821 58.821 58.745 0.076 RESID 63 (E): CB 30.124 30.124 29.831 0.293 RESID 63 (E): H 7.702 7.702 7.831 -0.129 RESID 64 (V): N 112.796 112.796 116.914 -4.118 RESID 64 (V): HA 4.194 4.194 4.022 0.172 RESID 64 (V): CA 61.611 61.611 63.745 -2.134 RESID 64 (V): CB 32.664 32.664 32.352 0.312 RESID 64 (V): H 7.151 7.151 7.424 -0.273 RESID 65 (D): N 121.138 121.138 119.567 1.571 RESID 65 (D): HA 4.510 4.510 4.747 -0.237 RESID 65 (D): CA 53.565 53.565 55.145 -1.580 RESID 65 (D): CB 41.017 41.017 41.871 -0.854 RESID 65 (D): H 7.866 7.866 7.631 0.235 RESID 66 (E): N 128.324 128.324 126.404 1.920 RESID 66 (E): HA 4.194 4.194 4.062 0.132 RESID 66 (E): CA 58.452 58.452 58.166 0.286 RESID 66 (E): CB 31.113 31.113 30.580 0.533 RESID 66 (E): H 8.187 8.187 8.998 -0.811 RESID 67 (D): N 114.662 114.662 115.651 -0.989 RESID 67 (D): HA 4.690 4.690 4.717 -0.027 RESID 67 (D): CA 52.760 52.760 52.945 -0.185 RESID 67 (D): CB 40.354 40.354 40.880 -0.526 RESID 67 (D): H 8.111 8.111 8.338 -0.227 RESID 68 (G): N 109.084 109.084 108.229 0.855 RESID 68 (G): CA 47.136 47.136 46.234 0.902 RESID 68 (G): H 7.771 7.771 8.459 -0.688 RESID 69 (S): N 117.283 117.283 116.921 0.362 RESID 69 (S): HA 4.217 4.217 4.205 0.012 RESID 69 (S): CA 60.270 60.270 58.800 1.470 RESID 69 (S): CB 64.648 64.648 64.117 0.531 RESID 69 (S): H 8.632 8.632 8.209 0.423 RESID 70 (G): N 116.242 116.242 111.669 4.573 RESID 70 (G): CA 45.488 45.488 45.637 -0.149 RESID 70 (G): H 10.710 10.710 9.433 1.277 RESID 71 (T): N 106.843 106.843 110.741 -3.898 RESID 71 (T): HA 4.941 4.941 4.676 0.265 RESID 71 (T): CA 58.422 58.422 59.914 -1.492 RESID 71 (T): CB 73.822 73.822 72.713 1.109 RESID 71 (T): H 7.551 7.551 7.481 0.070 RESID 72 (V): N 127.231 127.231 121.681 5.550 RESID 72 (V): HA 5.074 5.074 4.585 0.489 RESID 72 (V): CA 61.797 61.797 61.875 -0.078 RESID 72 (V): CB 33.925 33.925 33.973 -0.048 RESID 72 (V): H 9.690 9.690 8.404 1.286 RESID 73 (D): N 129.232 129.232 126.532 2.700 RESID 73 (D): HA 5.092 5.092 4.965 0.127 RESID 73 (D): CA 52.381 52.381 51.828 0.554 RESID 73 (D): CB 42.040 42.040 44.000 -1.960 RESID 73 (D): H 8.828 8.828 8.058 0.770 RESID 74 (F): N 118.313 118.313 119.658 -1.345 RESID 74 (F): HA 3.281 3.281 4.440 -1.159 RESID 74 (F): CA 61.369 61.369 63.236 -1.867 RESID 74 (F): CB 38.590 38.590 39.149 -0.559 RESID 74 (F): H 8.496 8.496 8.966 -0.470 RESID 75 (D): N 117.592 117.592 118.909 -1.317 RESID 75 (D): HA 3.924 3.924 4.501 -0.577 RESID 75 (D): CA 57.857 57.857 57.816 0.041 RESID 75 (D): CB 39.984 39.984 39.854 0.130 RESID 75 (D): H 7.708 7.708 8.826 -1.118 RESID 76 (E): N 120.100 120.100 119.195 0.905 RESID 76 (E): HA 3.919 3.919 4.131 -0.212 RESID 76 (E): CA 58.410 58.410 58.875 -0.465 RESID 76 (E): CB 30.227 30.227 29.490 0.737 RESID 76 (E): H 8.267 8.267 8.609 -0.342 RESID 77 (F): N 122.101 122.101 121.598 0.503 RESID 77 (F): HA 3.691 3.691 4.131 -0.440 RESID 77 (F): CA 60.916 60.916 60.348 0.568 RESID 77 (F): CB 40.070 40.070 38.499 1.571 RESID 77 (F): H 8.760 8.760 8.414 0.346 RESID 78 (L): N 120.110 120.110 118.977 1.133 RESID 78 (L): HA 3.227 3.227 2.773 0.454 RESID 78 (L): CA 58.115 58.115 57.632 0.483 RESID 78 (L): CB 41.610 41.610 41.429 0.181 RESID 78 (L): H 8.404 8.404 7.436 0.968 RESID 79 (V): N 116.259 116.259 116.067 0.192 RESID 79 (V): HA 3.207 3.207 3.410 -0.203 RESID 79 (V): CA 66.629 66.629 65.513 1.116 RESID 79 (V): CB 31.437 31.437 31.383 0.055 RESID 79 (V): H 7.132 7.132 7.067 0.065 RESID 80 (M): N 118.429 118.429 119.933 -1.504 RESID 80 (M): HA 3.810 3.810 4.012 -0.202 RESID 80 (M): CA 57.828 57.828 58.460 -0.632 RESID 80 (M): CB 31.114 31.114 32.607 -1.493 RESID 80 (M): H 7.191 7.191 7.540 -0.349 RESID 81 (M): H 8.104 8.104 7.841 0.263 RESID 86 (K): N 118.058 118.058 122.272 -4.214 RESID 86 (K): HA 4.300 4.300 3.990 0.310 RESID 86 (K): CA 57.398 57.398 59.563 -2.165 RESID 86 (K): CB 32.846 32.846 32.687 0.159 RESID 86 (K): H 7.750 7.750 8.276 -0.526 RESID 87 (D): N 120.199 120.199 119.314 0.885 RESID 87 (D): HA 4.658 4.658 4.414 0.244 RESID 87 (D): CA 55.117 55.117 57.524 -2.407 RESID 87 (D): CB 41.376 41.376 40.075 1.301 RESID 87 (D): H 8.102 8.102 8.127 -0.025 RESID 88 (D): N 121.497 121.497 119.307 2.190 RESID 88 (D): HA 4.690 4.690 4.417 0.273 RESID 88 (D): CA 54.666 54.666 57.489 -2.823 RESID 88 (D): CB 41.157 41.157 40.082 1.075 RESID 88 (D): H 8.363 8.363 8.575 -0.212 RESID 89 (S): N 115.602 115.602 116.102 -0.500 RESID 89 (S): HA 4.347 4.347 4.188 0.159 RESID 89 (S): CA 59.571 59.571 61.669 -2.098 RESID 89 (S): CB 63.999 63.999 63.223 0.776 RESID 89 (S): H 8.251 8.251 7.919 0.332 RESID 90 (E): N 121.265 121.265 120.667 0.598 RESID 90 (E): HA 4.230 4.230 4.180 0.050 RESID 90 (E): CA 57.052 57.052 59.295 -2.243 RESID 90 (E): CB 29.810 29.810 29.605 0.205 RESID 90 (E): H 8.331 8.331 7.780 0.551 RESID 91 (N): N 118.544 118.544 118.619 -0.075 RESID 91 (N): HA 4.655 4.655 4.757 -0.102 RESID 91 (N): CA 53.461 53.461 55.445 -1.984 RESID 91 (N): CB 39.208 39.208 38.236 0.972 RESID 91 (N): H 8.131 8.131 8.282 -0.151 RESID 95 (Q): HA 3.993 3.993 4.025 -0.032 RESID 95 (Q): CA 56.411 56.411 56.332 0.079 RESID 95 (Q): CB 29.282 29.282 28.619 0.663 RESID 96 (G): N 109.372 109.372 107.352 2.020 RESID 96 (G): CA 45.688 45.688 44.880 0.808 RESID 96 (G): H 8.110 8.110 8.254 -0.144 RESID 97 (R): N 120.154 120.154 118.826 1.328 RESID 97 (R): HA 4.467 4.467 4.297 0.170 RESID 97 (R): CA 55.566 55.566 55.894 -0.327 RESID 97 (R): CB 31.505 31.505 30.508 0.997 RESID 97 (R): H 7.966 7.966 8.418 -0.452 RESID 99 (V): HA 4.142 4.142 4.203 -0.061 RESID 99 (V): CA 62.039 62.039 62.154 -0.115 RESID 99 (V): CB 30.875 30.875 31.685 -0.810 RESID 100 (R): N 125.661 125.661 119.964 5.697 RESID 100 (R): HA 4.501 4.501 3.990 0.511 RESID 100 (R): CA 55.557 55.557 58.193 -2.635 RESID 100 (R): H 8.379 8.379 8.441 -0.062 RESID 102 (S): HA 4.356 4.356 4.618 -0.262 RESID 102 (S): CA 57.361 57.361 57.747 -0.386 RESID 102 (S): CB 65.237 65.237 64.964 0.273 RESID 103 (A): N 125.468 125.468 126.070 -0.602 RESID 103 (A): HA 4.011 4.011 4.015 -0.004 RESID 103 (A): CA 55.985 55.985 55.467 0.518 RESID 103 (A): CB 18.593 18.593 18.217 0.376 RESID 103 (A): H 9.148 9.148 9.115 0.033 RESID 104 (D): N 115.217 115.217 119.290 -4.073 RESID 104 (D): HA 4.308 4.308 4.418 -0.110 RESID 104 (D): CA 57.307 57.307 57.117 0.190 RESID 104 (D): CB 40.978 40.978 39.941 1.036 RESID 104 (D): H 8.517 8.517 8.695 -0.178 RESID 105 (A): N 122.884 122.884 123.380 -0.496 RESID 105 (A): HA 4.080 4.080 4.103 -0.023 RESID 105 (A): CA 55.104 55.104 55.042 0.062 RESID 105 (A): CB 18.337 18.337 18.621 -0.284 RESID 105 (A): H 7.953 7.953 8.106 -0.153 RESID 106 (M): N 118.710 118.710 119.385 -0.675 RESID 106 (M): HA 3.987 3.987 4.160 -0.173 RESID 106 (M): CA 59.704 59.704 58.069 1.635 RESID 106 (M): CB 33.450 33.450 32.278 1.172 RESID 106 (M): H 8.186 8.186 8.074 0.112 RESID 107 (M): N 116.864 116.864 119.381 -2.517 RESID 107 (M): HA 4.446 4.446 3.977 0.469 RESID 107 (M): CA 57.649 57.649 59.674 -2.025 RESID 107 (M): CB 31.359 31.359 32.178 -0.819 RESID 107 (M): H 8.483 8.483 8.195 0.288 RESID 108 (Q): N 117.959 117.959 119.169 -1.210 RESID 108 (Q): HA 4.009 4.009 3.916 0.093 RESID 108 (Q): CA 58.986 58.986 59.188 -0.202 RESID 108 (Q): CB 28.520 28.520 28.816 -0.295 RESID 108 (Q): H 8.359 8.359 7.925 0.434 RESID 109 (A): N 121.657 121.657 122.828 -1.171 RESID 109 (A): HA 4.139 4.139 4.069 0.070 RESID 109 (A): CA 54.765 54.765 54.962 -0.196 RESID 109 (A): CB 18.439 18.439 18.490 -0.051 RESID 109 (A): H 7.855 7.855 8.067 -0.212 RESID 110 (L): N 116.183 116.183 118.596 -2.413 RESID 110 (L): HA 4.125 4.125 4.034 0.091 RESID 110 (L): CA 57.432 57.432 57.338 0.094 RESID 110 (L): CB 42.632 42.632 42.059 0.572 RESID 110 (L): H 7.933 7.933 8.004 -0.071 RESID 111 (L): CA 55.610 55.610 56.798 -1.188 RESID 111 (L): CB 42.892 42.892 42.385 0.507 RESID 112 (G): N 109.198 109.198 107.335 1.863 RESID 112 (G): CA 46.067 46.067 46.267 -0.200 RESID 112 (G): H 7.928 7.928 8.494 -0.566 RESID 113 (A): N 124.374 124.374 125.574 -1.200 RESID 113 (A): HA 4.263 4.263 4.256 0.007 RESID 113 (A): CA 53.404 53.404 51.948 1.456 RESID 113 (A): CB 18.713 18.713 19.418 -0.705 RESID 113 (A): H 8.211 8.211 8.229 -0.018 RESID 114 (R): N 117.947 117.947 120.766 -2.819 RESID 114 (R): HA 4.247 4.247 4.116 0.131 RESID 114 (R): CA 56.568 56.568 56.435 0.133 RESID 114 (R): CB 30.389 30.389 30.896 -0.507 RESID 114 (R): H 7.974 7.974 8.388 -0.414 RESID 115 (A): N 123.079 123.079 124.074 -0.995 RESID 115 (A): HA 4.216 4.216 4.372 -0.157 RESID 115 (A): CA 52.783 52.783 51.657 1.126 RESID 115 (A): CB 18.915 18.915 19.540 -0.625 RESID 115 (A): H 7.969 7.969 8.287 -0.318 RESID 116 (K): N 120.562 120.562 120.385 0.177 RESID 116 (K): HA 4.239 4.239 4.116 0.123 RESID 116 (K): CA 57.421 57.421 56.967 0.454 RESID 116 (K): CB 33.373 33.373 32.311 1.062 RESID 116 (K): H 8.310 8.310 8.321 -0.011 RESID 117 (E): N 121.115 121.115 123.030 -1.915 RESID 117 (E): HA 4.259 4.259 4.495 -0.236 RESID 117 (E): CA 57.347 57.347 56.257 1.090 RESID 117 (E): CB 30.037 30.037 30.082 -0.045 RESID 117 (E): H 8.646 8.646 8.878 -0.232 RESID 118 (S): N 115.616 115.616 120.147 -4.531 RESID 118 (S): HA 4.322 4.322 4.169 0.153 RESID 118 (S): CA 59.082 59.082 61.377 -2.295 RESID 118 (S): CB 63.624 63.624 63.406 0.218 RESID 118 (S): H 8.346 8.346 8.922 -0.576 RESID 119 (L): N 122.984 122.984 120.481 2.503 RESID 119 (L): HA 4.308 4.308 3.966 0.342 RESID 119 (L): CA 55.503 55.503 56.373 -0.871 RESID 119 (L): CB 42.261 42.261 41.893 0.368 RESID 119 (L): H 7.970 7.970 8.065 -0.095 RESID 120 (D): N 120.516 120.516 118.837 1.679 RESID 120 (D): HA 4.610 4.610 4.415 0.195 RESID 120 (D): CA 54.452 54.452 55.303 -0.851 RESID 120 (D): CB 41.020 41.020 40.558 0.462 RESID 120 (D): H 8.149 8.149 7.428 0.721 RESID 121 (L): N 122.598 122.598 121.361 1.237 RESID 121 (L): HA 4.275 4.275 4.181 0.094 RESID 121 (L): CA 56.021 56.021 55.431 0.590 RESID 121 (L): CB 42.054 42.054 42.217 -0.163 RESID 121 (L): H 8.111 8.111 8.339 -0.228 RESID 122 (R): N 119.425 119.425 121.014 -1.589 RESID 122 (R): HA 4.247 4.247 4.364 -0.117 RESID 122 (R): CA 56.615 56.615 56.456 0.159 RESID 122 (R): CB 30.436 30.436 30.694 -0.258 RESID 122 (R): H 8.131 8.131 8.326 -0.195 RESID 123 (A): CA 53.144 53.144 51.263 1.881 RESID 123 (A): CB 19.123 19.123 20.816 -1.693 RESID 124 (H): N 117.075 117.075 121.268 -4.193 RESID 124 (H): CA 56.097 56.097 55.192 0.905 RESID 124 (H): CB 30.425 30.425 28.824 1.601 RESID 124 (H): H 8.185 8.185 8.536 -0.351 RESID 125 (L): HA 4.354 4.354 4.553 -0.199 RESID 125 (L): CA 55.257 55.257 54.671 0.586 RESID 125 (L): CB 42.301 42.301 42.613 -0.312 N HA C CA CB H RESID -7 (G): -0.027 ----- ----- -0.655 ----- -0.078 RESID 0 (D): -1.315 -0.080 ----- 0.289 0.030 -0.202 RESID 1 (M): -3.743 -0.133 ----- 1.149 -1.127 0.162 RESID 2 (D): -4.772 0.321 ----- -0.997 0.348 ----- RESID 3 (D): -0.138 0.039 ----- -0.584 0.191 -0.495 RESID 4 (I): 0.354 0.168 ----- -0.803 -0.312 0.435 RESID 5 (Y): 2.150 0.319 ----- -1.331 -0.075 0.134 RESID 6 (K): 0.447 -0.002 ----- 0.372 -0.119 -0.272 RESID 7 (A): -0.819 0.075 ----- -0.372 0.027 -0.208 RESID 8 (A): -0.356 0.202 ----- -0.006 -0.101 -0.288 RESID 9 (V): 1.383 -0.125 ----- 0.405 -0.024 0.669 RESID 10 (E): -1.858 0.094 ----- -0.518 0.028 -0.143 RESID 11 (Q): -2.096 0.047 ----- 0.320 0.330 -0.202 RESID 12 (L): 1.651 0.188 ----- -0.504 0.879 -0.013 RESID 13 (T): 3.251 -0.073 ----- 0.070 0.192 0.863 RESID 14 (E): -1.362 -0.077 ----- -0.306 0.052 -0.098 RESID 15 (E): -1.082 -0.038 ----- 0.583 0.118 -0.082 RESID 16 (Q): 1.106 -0.340 ----- 0.692 1.320 0.158 RESID 17 (K): -2.187 -0.169 ----- 1.860 -0.355 0.475 RESID 18 (N): -1.076 0.122 ----- -0.688 -0.563 -0.015 RESID 19 (E): 2.916 0.078 ----- 0.351 -0.048 0.145 RESID 20 (F): -3.833 0.678 ----- -0.250 -0.938 -0.184 RESID 21 (K): 2.177 0.277 ----- -1.037 -0.631 0.387 RESID 22 (A): 1.292 0.049 ----- ----- -0.776 0.482 RESID 23 (A): -1.578 0.028 ----- 0.954 0.793 0.273 RESID 24 (F): 2.320 -0.097 ----- 1.059 0.893 0.583 RESID 25 (D): -1.168 0.006 ----- -0.636 -0.467 0.903 RESID 26 (I): 0.440 0.114 ----- -0.626 -0.532 0.264 RESID 27 (F): 4.872 ----- ----- -1.009 1.121 -0.174 RESID 28 (V): -4.373 -0.122 ----- 0.888 -0.362 0.179 RESID 29 (L): 0.709 -0.029 ----- 1.331 1.427 -0.246 RESID 30 (G): 0.964 ----- ----- 0.422 ----- 0.604 RESID 31 (A): -0.158 0.032 ----- 1.193 1.209 0.457 RESID 32 (E): 0.411 0.024 ----- 0.848 0.410 0.644 RESID 33 (D): -2.325 0.249 ----- -1.325 0.362 0.027 RESID 34 (G): -1.754 ----- ----- 0.945 ----- -0.149 RESID 35 (S): -0.762 0.243 ----- 0.213 -0.271 0.066 RESID 36 (I): -4.977 -0.490 ----- 1.554 1.888 0.871 RESID 37 (S): 3.467 0.272 ----- 0.679 1.862 1.299 RESID 38 (T): -2.532 0.469 ----- 0.806 0.093 -0.089 RESID 39 (K): 1.734 0.022 ----- 0.254 0.116 0.400 RESID 40 (E): -0.383 0.128 ----- 2.220 0.962 0.215 RESID 41 (L): -0.859 0.025 ----- 0.138 0.944 0.255 RESID 42 (G): -0.685 ----- ----- 0.899 ----- -0.074 RESID 43 (K): -1.875 -0.112 ----- 1.194 0.257 -0.442 RESID 44 (V): 0.410 0.013 ----- -0.311 0.804 -0.175 RESID 45 (M): -0.291 0.031 ----- 0.733 0.464 0.397 RESID 46 (R): -2.552 0.376 ----- -0.060 -0.342 -0.101 RESID 47 (M): 4.709 0.044 ----- 0.770 -0.042 0.230 RESID 48 (L): 1.251 0.323 ----- -1.449 -0.109 -0.113 RESID 49 (G): 3.242 ----- ----- 1.152 ----- 0.364 RESID 50 (Q): -2.531 -0.026 ----- -1.117 -0.701 0.094 RESID 51 (N): -4.551 -0.037 ----- 0.442 0.361 0.008 RESID 52 (P): ----- 0.160 ----- ----- ----- ----- RESID 53 (T): -0.069 ----- ----- ----- ----- 0.502 RESID 54 (P): ----- -0.013 ----- 0.881 0.104 ----- RESID 55 (E): -1.047 0.063 ----- 0.663 -0.692 -0.111 RESID 56 (E): 2.311 -0.318 ----- 0.498 0.572 0.234 RESID 57 (L): -3.439 0.003 ----- -1.313 0.955 0.419 RESID 58 (Q): -0.884 -0.281 ----- -0.863 0.047 -0.546 RESID 59 (E): -1.128 0.082 ----- 0.470 0.207 0.174 RESID 60 (M): -2.696 -0.042 ----- 0.411 1.760 -0.407 RESID 61 (I): -1.657 0.137 ----- -2.088 -1.425 -0.367 RESID 62 (D): -0.324 0.047 ----- 0.142 -0.474 0.547 RESID 63 (E): -2.419 -0.044 ----- 0.076 0.293 -0.129 RESID 64 (V): -4.118 0.172 ----- -2.134 0.312 -0.273 RESID 65 (D): 1.571 -0.237 ----- -1.580 -0.854 0.235 RESID 66 (E): 1.920 0.132 ----- 0.286 0.533 -0.811 RESID 67 (D): -0.989 -0.027 ----- -0.185 -0.526 -0.227 RESID 68 (G): 0.855 ----- ----- 0.902 ----- -0.688 RESID 69 (S): 0.362 0.012 ----- 1.470 0.531 0.423 RESID 70 (G): 4.573 ----- ----- -0.149 ----- 1.277 RESID 71 (T): -3.898 0.265 ----- -1.492 1.109 0.070 RESID 72 (V): 5.550 0.489 ----- -0.078 -0.048 1.286 RESID 73 (D): 2.700 0.127 ----- 0.554 -1.960 0.770 RESID 74 (F): -1.345 -1.159 ----- -1.867 -0.559 -0.470 RESID 75 (D): -1.317 -0.577 ----- 0.041 0.130 -1.118 RESID 76 (E): 0.905 -0.212 ----- -0.465 0.737 -0.342 RESID 77 (F): 0.503 -0.440 ----- 0.568 1.571 0.346 RESID 78 (L): 1.133 0.454 ----- 0.483 0.181 0.968 RESID 79 (V): 0.192 -0.203 ----- 1.116 0.055 0.065 RESID 80 (M): -1.504 -0.202 ----- -0.632 -1.493 -0.349 RESID 81 (M): ----- ----- ----- ----- ----- 0.263 RESID 86 (K): -4.214 0.310 ----- -2.165 0.159 -0.526 RESID 87 (D): 0.885 0.244 ----- -2.407 1.301 -0.025 RESID 88 (D): 2.190 0.273 ----- -2.823 1.075 -0.212 RESID 89 (S): -0.500 0.159 ----- -2.098 0.776 0.332 RESID 90 (E): 0.598 0.050 ----- -2.243 0.205 0.551 RESID 91 (N): -0.075 -0.102 ----- -1.984 0.972 -0.151 RESID 95 (Q): ----- -0.032 ----- 0.079 0.663 ----- RESID 96 (G): 2.020 ----- ----- 0.808 ----- -0.144 RESID 97 (R): 1.328 0.170 ----- -0.327 0.997 -0.452 RESID 99 (V): ----- -0.061 ----- -0.115 -0.810 ----- RESID 100 (R): 5.697 0.511 ----- -2.635 ----- -0.062 RESID 102 (S): ----- -0.262 ----- -0.386 0.273 ----- RESID 103 (A): -0.602 -0.004 ----- 0.518 0.376 0.033 RESID 104 (D): -4.073 -0.110 ----- 0.190 1.036 -0.178 RESID 105 (A): -0.496 -0.023 ----- 0.062 -0.284 -0.153 RESID 106 (M): -0.675 -0.173 ----- 1.635 1.172 0.112 RESID 107 (M): -2.517 0.469 ----- -2.025 -0.819 0.288 RESID 108 (Q): -1.210 0.093 ----- -0.202 -0.295 0.434 RESID 109 (A): -1.171 0.070 ----- -0.196 -0.051 -0.212 RESID 110 (L): -2.413 0.091 ----- 0.094 0.572 -0.071 RESID 111 (L): ----- ----- ----- -1.188 0.507 ----- RESID 112 (G): 1.863 ----- ----- -0.200 ----- -0.566 RESID 113 (A): -1.200 0.007 ----- 1.456 -0.705 -0.018 RESID 114 (R): -2.819 0.131 ----- 0.133 -0.507 -0.414 RESID 115 (A): -0.995 -0.157 ----- 1.126 -0.625 -0.318 RESID 116 (K): 0.177 0.123 ----- 0.454 1.062 -0.011 RESID 117 (E): -1.915 -0.236 ----- 1.090 -0.045 -0.232 RESID 118 (S): -4.531 0.153 ----- -2.295 0.218 -0.576 RESID 119 (L): 2.503 0.342 ----- -0.871 0.368 -0.095 RESID 120 (D): 1.679 0.195 ----- -0.851 0.462 0.721 RESID 121 (L): 1.237 0.094 ----- 0.590 -0.163 -0.228 RESID 122 (R): -1.589 -0.117 ----- 0.159 -0.258 -0.195 RESID 123 (A): ----- ----- ----- 1.881 -1.693 ----- RESID 124 (H): -4.193 ----- ----- 0.905 1.601 -0.351 RESID 125 (L): ----- -0.199 ----- 0.586 -0.312 ----- DATA CS_STAT_INFO N RMS: 2.290 ppm Count: 114 Average Difference: 0.321 +/- 2.278 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 126 Average Difference: -0.051 +/- 0.250 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: 1.085 ppm Count: 120 Average Difference: 0.077 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 0.795 ppm Count: 110 Average Difference: -0.180 +/- 0.778 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 115 Average Difference: -0.066 +/- 0.428 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID -9 (H): CB 30.577 30.577 29.719 0.858 RESID -7 (G): N 108.818 108.818 108.870 -0.052 RESID -7 (G): CA 45.184 45.184 45.446 -0.262 RESID -7 (G): H 8.330 8.330 8.682 -0.352 RESID 0 (D): N 115.716 115.716 114.340 1.376 RESID 0 (D): HA 4.488 4.488 4.317 0.171 RESID 0 (D): CA 58.683 58.683 58.671 0.012 RESID 0 (D): CB 63.996 63.996 64.139 -0.143 RESID 0 (D): H 8.155 8.155 8.332 -0.177 RESID 1 (M): N 121.815 121.815 116.559 5.256 RESID 1 (M): HA 4.450 4.450 4.169 0.281 RESID 1 (M): CA 55.996 55.996 56.064 -0.068 RESID 1 (M): CB 32.334 32.334 31.643 0.691 RESID 1 (M): H 8.553 8.553 8.767 -0.214 RESID 2 (D): N 119.828 119.828 118.879 0.949 RESID 2 (D): HA 4.481 4.481 4.315 0.166 RESID 2 (D): CA 56.123 56.123 56.940 -0.817 RESID 2 (D): CB 41.111 41.111 40.106 1.005 RESID 3 (D): N 119.912 119.912 120.652 -0.740 RESID 3 (D): HA 4.476 4.476 4.393 0.083 RESID 3 (D): CA 56.220 56.220 56.415 -0.195 RESID 3 (D): CB 40.942 40.942 39.917 1.024 RESID 3 (D): H 8.098 8.098 8.805 -0.707 RESID 4 (I): N 120.617 120.617 120.816 -0.199 RESID 4 (I): HA 3.847 3.847 3.714 0.133 RESID 4 (I): CA 63.837 63.837 63.927 -0.090 RESID 4 (I): CB 37.788 37.788 37.835 -0.047 RESID 4 (I): H 7.897 7.897 7.690 0.207 RESID 5 (Y): N 121.116 121.116 120.815 0.301 RESID 5 (Y): HA 4.308 4.308 3.907 0.401 RESID 5 (Y): CA 60.251 60.251 61.427 -1.176 RESID 5 (Y): CB 37.589 37.589 38.212 -0.623 RESID 5 (Y): H 7.961 7.961 8.449 -0.488 RESID 6 (K): N 120.005 120.005 117.965 2.040 RESID 6 (K): HA 3.923 3.923 3.648 0.275 RESID 6 (K): CA 59.544 59.544 58.815 0.729 RESID 6 (K): CB 32.355 32.355 31.844 0.511 RESID 6 (K): H 8.008 8.008 8.461 -0.453 RESID 7 (A): N 120.589 120.589 121.450 -0.861 RESID 7 (A): HA 4.154 4.154 4.005 0.149 RESID 7 (A): CA 54.517 54.517 54.923 -0.406 RESID 7 (A): CB 18.086 18.086 17.918 0.168 RESID 7 (A): H 7.816 7.816 7.846 -0.030 RESID 8 (A): N 120.065 120.065 120.474 -0.409 RESID 8 (A): HA 4.154 4.154 3.788 0.366 RESID 8 (A): CA 54.698 54.698 54.881 -0.183 RESID 8 (A): CB 18.483 18.483 18.158 0.325 RESID 8 (A): H 7.622 7.622 7.398 0.224 RESID 9 (V): N 118.101 118.101 117.624 0.477 RESID 9 (V): HA 3.559 3.559 3.504 0.055 RESID 9 (V): CA 66.034 66.034 66.331 -0.297 RESID 9 (V): CB 31.682 31.682 31.045 0.637 RESID 9 (V): H 7.974 7.974 7.469 0.505 RESID 10 (E): N 118.217 118.217 117.311 0.906 RESID 10 (E): HA 4.127 4.127 3.997 0.130 RESID 10 (E): CA 58.269 58.269 58.497 -0.228 RESID 10 (E): CB 29.564 29.564 29.498 0.066 RESID 10 (E): H 7.682 7.682 7.965 -0.283 RESID 11 (Q): N 114.903 114.903 115.833 -0.930 RESID 11 (Q): HA 4.323 4.323 4.288 0.035 RESID 11 (Q): CA 55.652 55.652 56.492 -0.840 RESID 11 (Q): CB 29.447 29.447 30.159 -0.712 RESID 11 (Q): H 7.404 7.404 7.522 -0.118 RESID 12 (L): N 120.467 120.467 120.565 -0.098 RESID 12 (L): HA 4.582 4.582 4.534 0.048 RESID 12 (L): CA 54.997 54.997 54.017 0.980 RESID 12 (L): CB 43.566 43.566 43.043 0.523 RESID 12 (L): H 7.354 7.354 7.951 -0.597 RESID 13 (T): N 113.431 113.431 113.195 0.236 RESID 13 (T): HA 4.462 4.462 4.417 0.045 RESID 13 (T): CA 60.759 60.759 61.004 -0.245 RESID 13 (T): CB 71.101 71.101 70.482 0.619 RESID 13 (T): H 8.844 8.844 8.427 0.417 RESID 14 (E): N 121.790 121.790 121.687 0.103 RESID 14 (E): HA 3.963 3.963 3.957 0.006 RESID 14 (E): CA 59.874 59.874 59.812 0.062 RESID 14 (E): CB 29.318 29.318 28.930 0.388 RESID 14 (E): H 9.013 9.013 8.932 0.081 RESID 15 (E): N 117.495 117.495 120.023 -2.528 RESID 15 (E): HA 4.060 4.060 4.009 0.051 RESID 15 (E): CA 60.332 60.332 59.446 0.886 RESID 15 (E): CB 29.176 29.176 29.365 -0.189 RESID 15 (E): H 8.653 8.653 8.587 0.066 RESID 16 (Q): N 119.205 119.205 118.429 0.776 RESID 16 (Q): HA 3.857 3.857 4.235 -0.378 RESID 16 (Q): CA 58.948 58.948 58.559 0.389 RESID 16 (Q): CB 29.731 29.731 28.855 0.876 RESID 16 (Q): H 7.839 7.839 7.651 0.188 RESID 17 (K): N 119.027 119.027 120.195 -1.168 RESID 17 (K): HA 4.024 4.024 4.202 -0.178 RESID 17 (K): CA 61.688 61.688 59.277 2.411 RESID 17 (K): CB 32.056 32.056 32.196 -0.140 RESID 17 (K): H 8.539 8.539 7.876 0.663 RESID 18 (N): N 117.428 117.428 117.725 -0.297 RESID 18 (N): HA 4.562 4.562 4.546 0.016 RESID 18 (N): CA 56.173 56.173 56.381 -0.208 RESID 18 (N): CB 37.804 37.804 38.620 -0.816 RESID 18 (N): H 8.552 8.552 7.949 0.603 RESID 19 (E): N 123.611 123.611 120.912 2.699 RESID 19 (E): HA 4.205 4.205 4.011 0.194 RESID 19 (E): CA 59.798 59.798 59.388 0.410 RESID 19 (E): CB 29.406 29.406 29.454 -0.048 RESID 19 (E): H 8.012 8.012 7.756 0.256 RESID 20 (F): N 117.357 117.357 119.984 -2.627 RESID 20 (F): HA 4.854 4.854 4.266 0.588 RESID 20 (F): CA 60.733 60.733 62.780 -2.047 RESID 20 (F): CB 38.322 38.322 38.824 -0.502 RESID 20 (F): H 8.320 8.320 9.009 -0.689 RESID 21 (K): N 122.064 122.064 119.347 2.717 RESID 21 (K): HA 4.025 4.025 4.200 -0.175 RESID 21 (K): CA 58.674 58.674 59.785 -1.111 RESID 21 (K): CB 31.684 31.684 32.097 -0.413 RESID 21 (K): H 8.864 8.864 8.096 0.768 RESID 22 (A): N 121.827 121.827 121.275 0.552 RESID 22 (A): HA 4.213 4.213 4.242 -0.029 RESID 22 (A): CB 17.731 17.731 18.453 -0.722 RESID 22 (A): H 8.009 8.009 7.758 0.251 RESID 23 (A): N 119.945 119.945 122.384 -2.439 RESID 23 (A): HA 4.129 4.129 4.102 0.027 RESID 23 (A): CA 55.339 55.339 55.216 0.123 RESID 23 (A): CB 18.986 18.986 18.621 0.365 RESID 23 (A): H 8.178 8.178 8.768 -0.590 RESID 24 (F): N 121.275 121.275 119.058 2.217 RESID 24 (F): HA 3.538 3.538 4.130 -0.592 RESID 24 (F): CA 62.413 62.413 61.419 0.994 RESID 24 (F): CB 39.741 39.741 39.495 0.246 RESID 24 (F): H 8.925 8.925 8.962 -0.037 RESID 25 (D): N 117.407 117.407 119.754 -2.347 RESID 25 (D): HA 4.264 4.264 4.201 0.063 RESID 25 (D): CA 57.014 57.014 57.355 -0.341 RESID 25 (D): CB 39.897 39.897 40.333 -0.436 RESID 25 (D): H 8.714 8.714 8.158 0.556 RESID 26 (I): N 119.320 119.320 118.431 0.889 RESID 26 (I): HA 3.817 3.817 3.661 0.156 RESID 26 (I): CA 63.414 63.414 64.618 -1.204 RESID 26 (I): CB 37.442 37.442 38.042 -0.600 RESID 26 (I): H 7.337 7.337 7.702 -0.365 RESID 27 (F): N 123.734 123.734 118.982 4.752 RESID 27 (F): CA 60.576 60.576 61.274 -0.698 RESID 27 (F): CB 40.618 40.618 38.972 1.646 RESID 27 (F): H 8.139 8.139 7.683 0.456 RESID 28 (V): N 105.007 105.007 111.849 -6.842 RESID 28 (V): HA 4.083 4.083 4.025 0.058 RESID 28 (V): CA 61.156 61.156 60.272 0.884 RESID 28 (V): CB 31.392 31.392 30.084 1.308 RESID 28 (V): H 7.505 7.505 7.420 0.085 RESID 29 (L): N 126.175 126.175 123.534 2.641 RESID 29 (L): HA 4.095 4.095 4.244 -0.149 RESID 29 (L): CA 57.496 57.496 55.903 1.593 RESID 29 (L): CB 41.575 41.575 41.657 -0.082 RESID 29 (L): H 7.274 7.274 7.421 -0.147 RESID 30 (G): N 113.173 113.173 113.123 0.050 RESID 30 (G): CA 45.540 45.540 44.947 0.593 RESID 30 (G): H 8.950 8.950 8.457 0.493 RESID 31 (A): N 124.109 124.109 121.927 2.182 RESID 31 (A): HA 4.457 4.457 4.194 0.263 RESID 31 (A): CA 52.228 52.228 52.192 0.036 RESID 31 (A): CB 19.922 19.922 19.675 0.247 RESID 31 (A): H 8.131 8.131 7.394 0.737 RESID 32 (E): N 124.956 124.956 123.380 1.576 RESID 32 (E): HA 4.100 4.100 4.153 -0.053 RESID 32 (E): CA 59.093 59.093 58.499 0.594 RESID 32 (E): CB 29.886 29.886 29.895 -0.009 RESID 32 (E): H 9.204 9.204 8.998 0.206 RESID 33 (D): N 115.544 115.544 119.267 -3.723 RESID 33 (D): HA 4.765 4.765 4.778 -0.013 RESID 33 (D): CA 53.071 53.071 53.921 -0.850 RESID 33 (D): CB 41.383 41.383 41.039 0.344 RESID 33 (D): H 8.156 8.156 8.389 -0.233 RESID 34 (G): N 105.580 105.580 106.714 -1.134 RESID 34 (G): CA 46.739 46.739 45.455 1.284 RESID 34 (G): H 7.582 7.582 8.295 -0.713 RESID 35 (S): N 113.292 113.292 114.673 -1.381 RESID 35 (S): HA 4.960 4.960 4.678 0.282 RESID 35 (S): CA 57.390 57.390 56.372 1.018 RESID 35 (S): CB 66.240 66.240 65.118 1.122 RESID 35 (S): H 7.584 7.584 7.532 0.052 RESID 36 (I): N 119.513 119.513 124.583 -5.070 RESID 36 (I): HA 3.763 3.763 4.142 -0.379 RESID 36 (I): CA 63.288 63.288 62.531 0.757 RESID 36 (I): CB 39.605 39.605 38.852 0.753 RESID 36 (I): H 9.028 9.028 8.735 0.293 RESID 37 (S): N 126.146 126.146 122.071 4.075 RESID 37 (S): HA 5.198 5.198 4.823 0.375 RESID 37 (S): CA 57.010 57.010 56.756 0.254 RESID 37 (S): CB 67.563 67.563 66.309 1.254 RESID 37 (S): H 9.571 9.571 7.898 1.673 RESID 38 (T): N 111.059 111.059 118.002 -6.943 RESID 38 (T): HA 4.514 4.514 3.925 0.589 RESID 38 (T): CA 66.653 66.653 66.317 0.336 RESID 38 (T): CB 68.362 68.362 68.529 -0.167 RESID 38 (T): H 8.794 8.794 8.985 -0.191 RESID 39 (K): N 123.369 123.369 120.626 2.743 RESID 39 (K): HA 4.056 4.056 3.970 0.086 RESID 39 (K): CA 59.766 59.766 59.688 0.078 RESID 39 (K): CB 32.203 32.203 31.377 0.827 RESID 39 (K): H 8.044 8.044 8.389 -0.345 RESID 40 (E): N 119.970 119.970 120.093 -0.123 RESID 40 (E): HA 4.174 4.174 4.078 0.096 RESID 40 (E): CA 61.272 61.272 58.904 2.368 RESID 40 (E): CB 30.192 30.192 29.326 0.866 RESID 40 (E): H 7.714 7.714 7.674 0.040 RESID 41 (L): N 119.088 119.088 120.845 -1.757 RESID 41 (L): HA 4.249 4.249 4.148 0.101 RESID 41 (L): CA 57.871 57.871 57.686 0.185 RESID 41 (L): CB 42.236 42.236 41.228 1.008 RESID 41 (L): H 8.375 8.375 7.780 0.595 RESID 42 (G): N 106.311 106.311 106.537 -0.226 RESID 42 (G): CA 48.231 48.231 47.136 1.095 RESID 42 (G): H 8.581 8.581 8.645 -0.064 RESID 43 (K): N 120.717 120.717 122.262 -1.545 RESID 43 (K): HA 3.971 3.971 4.023 -0.052 RESID 43 (K): CA 60.040 60.040 59.172 0.868 RESID 43 (K): CB 32.393 32.393 32.452 -0.059 RESID 43 (K): H 7.293 7.293 7.458 -0.165 RESID 44 (V): N 119.884 119.884 119.333 0.551 RESID 44 (V): HA 3.641 3.641 3.707 -0.066 RESID 44 (V): CA 66.444 66.444 66.129 0.315 RESID 44 (V): CB 32.056 32.056 31.965 0.091 RESID 44 (V): H 7.560 7.560 7.684 -0.124 RESID 45 (M): N 117.256 117.256 118.848 -1.592 RESID 45 (M): HA 4.179 4.179 4.141 0.038 RESID 45 (M): CA 57.934 57.934 57.192 0.742 RESID 45 (M): CB 31.407 31.407 31.023 0.384 RESID 45 (M): H 8.575 8.575 8.296 0.279 RESID 46 (R): N 118.652 118.652 119.345 -0.693 RESID 46 (R): HA 4.594 4.594 4.244 0.350 RESID 46 (R): CA 59.423 59.423 59.233 0.189 RESID 46 (R): CB 29.860 29.860 29.945 -0.085 RESID 46 (R): H 8.080 8.080 7.980 0.100 RESID 47 (M): N 122.632 122.632 119.012 3.620 RESID 47 (M): HA 4.179 4.179 4.197 -0.018 RESID 47 (M): CA 59.178 59.178 58.299 0.879 RESID 47 (M): CB 32.669 32.669 32.679 -0.010 RESID 47 (M): H 7.864 7.864 7.618 0.246 RESID 48 (L): N 117.884 117.884 117.863 0.021 RESID 48 (L): HA 4.362 4.362 4.414 -0.052 RESID 48 (L): CA 54.538 54.538 54.592 -0.054 RESID 48 (L): CB 41.818 41.818 42.009 -0.191 RESID 48 (L): H 7.485 7.485 7.872 -0.387 RESID 49 (G): N 107.912 107.912 107.218 0.694 RESID 49 (G): CA 45.963 45.963 45.028 0.935 RESID 49 (G): H 7.884 7.884 7.843 0.041 RESID 50 (Q): N 117.606 117.606 120.706 -3.100 RESID 50 (Q): HA 4.501 4.501 4.418 0.083 RESID 50 (Q): CA 53.392 53.392 55.092 -1.700 RESID 50 (Q): CB 30.773 30.773 30.181 0.592 RESID 50 (Q): H 8.096 8.096 7.666 0.430 RESID 51 (N): N 116.663 116.663 123.029 -6.366 RESID 51 (N): HA 5.122 5.122 5.068 0.054 RESID 51 (N): CA 51.230 51.230 49.873 1.357 RESID 51 (N): CB 39.146 39.146 38.905 0.241 RESID 51 (N): H 8.693 8.693 8.739 -0.046 RESID 52 (P): HA 4.689 4.689 4.621 0.068 RESID 53 (T): N 113.865 113.865 113.194 0.671 RESID 53 (T): H 8.985 8.985 8.155 0.830 RESID 54 (P): HA 4.186 4.186 4.201 -0.015 RESID 54 (P): CA 66.262 66.262 65.648 0.614 RESID 54 (P): CB 31.890 31.890 31.714 0.176 RESID 55 (E): N 117.475 117.475 117.231 0.244 RESID 55 (E): HA 4.044 4.044 4.080 -0.036 RESID 55 (E): CA 60.615 60.615 60.067 0.548 RESID 55 (E): CB 28.735 28.735 28.879 -0.144 RESID 55 (E): H 8.785 8.785 8.929 -0.144 RESID 56 (E): N 121.699 121.699 120.357 1.342 RESID 56 (E): HA 4.024 4.024 4.095 -0.071 RESID 56 (E): CA 59.255 59.255 58.993 0.262 RESID 56 (E): CB 30.096 30.096 29.393 0.703 RESID 56 (E): H 7.815 7.815 7.923 -0.108 RESID 57 (L): N 118.421 118.421 119.960 -1.539 RESID 57 (L): HA 4.013 4.013 3.958 0.055 RESID 57 (L): CA 56.562 56.562 58.014 -1.452 RESID 57 (L): CB 42.732 42.732 41.684 1.048 RESID 57 (L): H 8.246 8.246 7.844 0.402 RESID 58 (Q): N 118.349 118.349 118.963 -0.614 RESID 58 (Q): HA 3.697 3.697 3.897 -0.200 RESID 58 (Q): CA 58.337 58.337 59.275 -0.938 RESID 58 (Q): CB 28.568 28.568 28.663 -0.095 RESID 58 (Q): H 8.003 8.003 7.988 0.015 RESID 59 (E): N 119.049 119.049 120.027 -0.978 RESID 59 (E): HA 4.097 4.097 4.051 0.046 RESID 59 (E): CA 59.641 59.641 59.289 0.352 RESID 59 (E): CB 29.621 29.621 29.331 0.290 RESID 59 (E): H 7.979 7.979 7.884 0.095 RESID 60 (M): N 117.492 117.492 118.336 -0.844 RESID 60 (M): HA 4.083 4.083 4.249 -0.166 RESID 60 (M): CA 59.764 59.764 57.618 2.146 RESID 60 (M): CB 34.533 34.533 32.091 2.442 RESID 60 (M): H 7.776 7.776 8.121 -0.345 RESID 61 (I): N 118.035 118.035 120.427 -2.392 RESID 61 (I): HA 3.717 3.717 3.712 0.005 RESID 61 (I): CA 63.113 63.113 65.018 -1.905 RESID 61 (I): CB 36.290 36.290 36.700 -0.410 RESID 61 (I): H 7.564 7.564 8.045 -0.481 RESID 62 (D): N 119.355 119.355 121.249 -1.894 RESID 62 (D): HA 4.347 4.347 4.328 0.019 RESID 62 (D): CA 57.676 57.676 57.313 0.363 RESID 62 (D): CB 40.352 40.352 40.594 -0.242 RESID 62 (D): H 8.801 8.801 8.282 0.519 RESID 63 (E): N 116.439 116.439 118.793 -2.354 RESID 63 (E): HA 4.063 4.063 4.037 0.026 RESID 63 (E): CA 58.821 58.821 58.920 -0.099 RESID 63 (E): CB 30.124 30.124 30.025 0.099 RESID 63 (E): H 7.702 7.702 7.725 -0.023 RESID 64 (V): N 112.796 112.796 117.140 -4.344 RESID 64 (V): HA 4.194 4.194 3.828 0.366 RESID 64 (V): CA 61.611 61.611 64.746 -3.135 RESID 64 (V): CB 32.664 32.664 32.065 0.599 RESID 64 (V): H 7.151 7.151 7.697 -0.546 RESID 65 (D): N 121.138 121.138 118.582 2.556 RESID 65 (D): HA 4.510 4.510 4.551 -0.041 RESID 65 (D): CA 53.565 53.565 55.597 -2.032 RESID 65 (D): CB 41.017 41.017 41.929 -0.912 RESID 65 (D): H 7.866 7.866 8.110 -0.244 RESID 66 (E): N 128.324 128.324 124.458 3.866 RESID 66 (E): HA 4.194 4.194 4.240 -0.046 RESID 66 (E): CA 58.452 58.452 58.492 -0.040 RESID 66 (E): CB 31.113 31.113 30.321 0.792 RESID 66 (E): H 8.187 8.187 8.459 -0.272 RESID 67 (D): N 114.662 114.662 115.233 -0.571 RESID 67 (D): HA 4.690 4.690 4.701 -0.011 RESID 67 (D): CA 52.760 52.760 53.123 -0.363 RESID 67 (D): CB 40.354 40.354 40.361 -0.007 RESID 67 (D): H 8.111 8.111 8.136 -0.025 RESID 68 (G): N 109.084 109.084 108.562 0.522 RESID 68 (G): CA 47.136 47.136 46.066 1.070 RESID 68 (G): H 7.771 7.771 8.037 -0.266 RESID 69 (S): N 117.283 117.283 116.014 1.269 RESID 69 (S): HA 4.217 4.217 4.203 0.014 RESID 69 (S): CA 60.270 60.270 59.539 0.731 RESID 69 (S): CB 64.648 64.648 64.064 0.584 RESID 69 (S): H 8.632 8.632 8.882 -0.250 RESID 70 (G): N 116.242 116.242 110.395 5.847 RESID 70 (G): CA 45.488 45.488 45.336 0.152 RESID 70 (G): H 10.710 10.710 9.253 1.457 RESID 71 (T): N 106.843 106.843 111.387 -4.544 RESID 71 (T): HA 4.941 4.941 4.745 0.196 RESID 71 (T): CA 58.422 58.422 59.841 -1.419 RESID 71 (T): CB 73.822 73.822 72.778 1.044 RESID 71 (T): H 7.551 7.551 7.483 0.068 RESID 72 (V): N 127.231 127.231 122.180 5.051 RESID 72 (V): HA 5.074 5.074 4.472 0.602 RESID 72 (V): CA 61.797 61.797 62.008 -0.211 RESID 72 (V): CB 33.925 33.925 33.066 0.860 RESID 72 (V): H 9.690 9.690 8.207 1.483 RESID 73 (D): N 129.232 129.232 127.158 2.074 RESID 73 (D): HA 5.092 5.092 4.881 0.211 RESID 73 (D): CA 52.381 52.381 52.199 0.182 RESID 73 (D): CB 42.040 42.040 43.060 -1.020 RESID 73 (D): H 8.828 8.828 8.382 0.446 RESID 74 (F): N 118.313 118.313 121.619 -3.306 RESID 74 (F): HA 3.281 3.281 3.265 0.016 RESID 74 (F): CA 61.369 61.369 62.125 -0.756 RESID 74 (F): CB 38.590 38.590 38.816 -0.226 RESID 74 (F): H 8.496 8.496 8.611 -0.115 RESID 75 (D): N 117.592 117.592 117.428 0.164 RESID 75 (D): HA 3.924 3.924 3.938 -0.014 RESID 75 (D): CA 57.857 57.857 57.342 0.515 RESID 75 (D): CB 39.984 39.984 39.323 0.661 RESID 75 (D): H 7.708 7.708 8.561 -0.853 RESID 76 (E): N 120.100 120.100 119.801 0.299 RESID 76 (E): HA 3.919 3.919 4.007 -0.088 RESID 76 (E): CA 58.410 58.410 58.886 -0.476 RESID 76 (E): CB 30.227 30.227 29.394 0.833 RESID 76 (E): H 8.267 8.267 8.169 0.098 RESID 77 (F): N 122.101 122.101 121.466 0.635 RESID 77 (F): HA 3.691 3.691 4.161 -0.470 RESID 77 (F): CA 60.916 60.916 60.479 0.437 RESID 77 (F): CB 40.070 40.070 38.929 1.141 RESID 77 (F): H 8.760 8.760 8.759 0.001 RESID 78 (L): N 120.110 120.110 118.564 1.546 RESID 78 (L): HA 3.227 3.227 3.234 -0.007 RESID 78 (L): CA 58.115 58.115 57.748 0.367 RESID 78 (L): CB 41.610 41.610 40.397 1.213 RESID 78 (L): H 8.404 8.404 7.638 0.766 RESID 79 (V): N 116.259 116.259 119.307 -3.048 RESID 79 (V): HA 3.207 3.207 3.467 -0.260 RESID 79 (V): CA 66.629 66.629 66.707 -0.078 RESID 79 (V): CB 31.437 31.437 31.230 0.207 RESID 79 (V): H 7.132 7.132 7.924 -0.792 RESID 80 (M): N 118.429 118.429 119.898 -1.469 RESID 80 (M): HA 3.810 3.810 3.960 -0.150 RESID 80 (M): CA 57.828 57.828 59.282 -1.454 RESID 80 (M): CB 31.114 31.114 32.613 -1.499 RESID 80 (M): H 7.191 7.191 8.228 -1.037 RESID 81 (M): H 8.104 8.104 7.581 0.523 RESID 86 (K): N 118.058 118.058 122.055 -3.997 RESID 86 (K): HA 4.300 4.300 4.007 0.293 RESID 86 (K): CA 57.398 57.398 59.190 -1.792 RESID 86 (K): CB 32.846 32.846 32.441 0.405 RESID 86 (K): H 7.750 7.750 8.275 -0.525 RESID 87 (D): N 120.199 120.199 119.736 0.463 RESID 87 (D): HA 4.658 4.658 4.355 0.303 RESID 87 (D): CA 55.117 55.117 57.711 -2.594 RESID 87 (D): CB 41.376 41.376 39.995 1.381 RESID 87 (D): H 8.102 8.102 8.500 -0.398 RESID 88 (D): N 121.497 121.497 118.372 3.125 RESID 88 (D): HA 4.690 4.690 4.528 0.162 RESID 88 (D): CA 54.666 54.666 56.842 -2.176 RESID 88 (D): CB 41.157 41.157 40.364 0.793 RESID 88 (D): H 8.363 8.363 8.557 -0.194 RESID 89 (S): N 115.602 115.602 114.437 1.165 RESID 89 (S): HA 4.347 4.347 4.230 0.117 RESID 89 (S): CA 59.571 59.571 60.782 -1.211 RESID 89 (S): CB 63.999 63.999 63.522 0.477 RESID 89 (S): H 8.251 8.251 7.940 0.311 RESID 90 (E): N 121.265 121.265 120.581 0.684 RESID 90 (E): HA 4.230 4.230 4.199 0.031 RESID 90 (E): CA 57.052 57.052 58.074 -1.022 RESID 90 (E): CB 29.810 29.810 30.454 -0.644 RESID 90 (E): H 8.331 8.331 8.204 0.127 RESID 91 (N): N 118.544 118.544 115.982 2.562 RESID 91 (N): HA 4.655 4.655 4.810 -0.155 RESID 91 (N): CA 53.461 53.461 52.213 1.248 RESID 91 (N): CB 39.208 39.208 39.873 -0.665 RESID 91 (N): H 8.131 8.131 7.841 0.290 RESID 95 (Q): HA 3.993 3.993 4.139 -0.146 RESID 95 (Q): CA 56.411 56.411 57.794 -1.383 RESID 95 (Q): CB 29.282 29.282 28.362 0.920 RESID 96 (G): N 109.372 109.372 107.863 1.509 RESID 96 (G): CA 45.688 45.688 46.075 -0.387 RESID 96 (G): H 8.110 8.110 8.647 -0.537 RESID 97 (R): N 120.154 120.154 119.597 0.557 RESID 97 (R): HA 4.467 4.467 4.249 0.218 RESID 97 (R): CA 55.566 55.566 56.548 -0.982 RESID 97 (R): CB 31.505 31.505 30.599 0.906 RESID 97 (R): H 7.966 7.966 7.590 0.376 RESID 99 (V): HA 4.142 4.142 3.803 0.339 RESID 99 (V): CA 62.039 62.039 63.490 -1.451 RESID 99 (V): CB 30.875 30.875 29.284 1.591 RESID 100 (R): N 125.661 125.661 118.588 7.073 RESID 100 (R): HA 4.501 4.501 4.057 0.444 RESID 100 (R): CA 55.557 55.557 57.826 -2.269 RESID 100 (R): H 8.379 8.379 7.837 0.542 RESID 102 (S): HA 4.356 4.356 4.446 -0.090 RESID 102 (S): CA 57.361 57.361 58.423 -1.062 RESID 102 (S): CB 65.237 65.237 64.160 1.077 RESID 103 (A): N 125.468 125.468 128.257 -2.789 RESID 103 (A): HA 4.011 4.011 4.052 -0.041 RESID 103 (A): CA 55.985 55.985 54.920 1.065 RESID 103 (A): CB 18.593 18.593 18.133 0.461 RESID 103 (A): H 9.148 9.148 8.797 0.351 RESID 104 (D): N 115.217 115.217 118.795 -3.578 RESID 104 (D): HA 4.308 4.308 4.330 -0.022 RESID 104 (D): CA 57.307 57.307 57.637 -0.330 RESID 104 (D): CB 40.978 40.978 40.400 0.578 RESID 104 (D): H 8.517 8.517 8.812 -0.295 RESID 105 (A): N 122.884 122.884 122.475 0.409 RESID 105 (A): HA 4.080 4.080 4.099 -0.019 RESID 105 (A): CA 55.104 55.104 54.885 0.219 RESID 105 (A): CB 18.337 18.337 18.320 0.017 RESID 105 (A): H 7.953 7.953 7.384 0.569 RESID 106 (M): N 118.710 118.710 117.934 0.776 RESID 106 (M): HA 3.987 3.987 4.070 -0.083 RESID 106 (M): CA 59.704 59.704 59.226 0.478 RESID 106 (M): CB 33.450 33.450 32.751 0.699 RESID 106 (M): H 8.186 8.186 7.564 0.622 RESID 107 (M): N 116.864 116.864 118.837 -1.973 RESID 107 (M): HA 4.446 4.446 4.189 0.257 RESID 107 (M): CA 57.649 57.649 57.616 0.033 RESID 107 (M): CB 31.359 31.359 32.011 -0.652 RESID 107 (M): H 8.483 8.483 8.318 0.165 RESID 108 (Q): N 117.959 117.959 120.867 -2.908 RESID 108 (Q): HA 4.009 4.009 3.991 0.018 RESID 108 (Q): CA 58.986 58.986 58.756 0.230 RESID 108 (Q): CB 28.520 28.520 28.407 0.113 RESID 108 (Q): H 8.359 8.359 8.123 0.236 RESID 109 (A): N 121.657 121.657 120.276 1.381 RESID 109 (A): HA 4.139 4.139 4.183 -0.044 RESID 109 (A): CA 54.765 54.765 54.172 0.593 RESID 109 (A): CB 18.439 18.439 18.558 -0.119 RESID 109 (A): H 7.855 7.855 7.605 0.250 RESID 110 (L): N 116.183 116.183 117.871 -1.688 RESID 110 (L): HA 4.125 4.125 4.056 0.069 RESID 110 (L): CA 57.432 57.432 57.066 0.365 RESID 110 (L): CB 42.632 42.632 42.715 -0.083 RESID 110 (L): H 7.933 7.933 7.520 0.413 RESID 111 (L): CA 55.610 55.610 55.456 0.154 RESID 111 (L): CB 42.892 42.892 44.144 -1.252 RESID 112 (G): N 109.198 109.198 107.371 1.827 RESID 112 (G): CA 46.067 46.067 45.633 0.434 RESID 112 (G): H 7.928 7.928 7.759 0.169 RESID 113 (A): N 124.374 124.374 122.650 1.724 RESID 113 (A): HA 4.263 4.263 3.960 0.303 RESID 113 (A): CA 53.404 53.404 53.464 -0.060 RESID 113 (A): CB 18.713 18.713 18.814 -0.101 RESID 113 (A): H 8.211 8.211 8.047 0.164 RESID 114 (R): N 117.947 117.947 119.339 -1.392 RESID 114 (R): HA 4.247 4.247 4.465 -0.218 RESID 114 (R): CA 56.568 56.568 54.770 1.798 RESID 114 (R): CB 30.389 30.389 32.472 -2.083 RESID 114 (R): H 7.974 7.974 8.456 -0.482 RESID 115 (A): N 123.079 123.079 123.827 -0.748 RESID 115 (A): HA 4.216 4.216 4.274 -0.058 RESID 115 (A): CA 52.783 52.783 53.113 -0.330 RESID 115 (A): CB 18.915 18.915 19.076 -0.161 RESID 115 (A): H 7.969 7.969 8.518 -0.549 RESID 116 (K): N 120.562 120.562 124.041 -3.479 RESID 116 (K): HA 4.239 4.239 4.310 -0.071 RESID 116 (K): CA 57.421 57.421 57.294 0.127 RESID 116 (K): CB 33.373 33.373 33.472 -0.099 RESID 116 (K): H 8.310 8.310 8.389 -0.079 RESID 117 (E): N 121.115 121.115 120.181 0.934 RESID 117 (E): HA 4.259 4.259 4.153 0.106 RESID 117 (E): CA 57.347 57.347 58.928 -1.581 RESID 117 (E): CB 30.037 30.037 29.144 0.893 RESID 117 (E): H 8.646 8.646 8.748 -0.102 RESID 118 (S): N 115.616 115.616 114.468 1.148 RESID 118 (S): HA 4.322 4.322 4.245 0.077 RESID 118 (S): CA 59.082 59.082 60.624 -1.542 RESID 118 (S): CB 63.624 63.624 63.266 0.358 RESID 118 (S): H 8.346 8.346 8.020 0.326 RESID 119 (L): N 122.984 122.984 119.791 3.193 RESID 119 (L): HA 4.308 4.308 4.149 0.159 RESID 119 (L): CA 55.503 55.503 56.311 -0.808 RESID 119 (L): CB 42.261 42.261 42.330 -0.069 RESID 119 (L): H 7.970 7.970 7.640 0.330 RESID 120 (D): N 120.516 120.516 118.552 1.964 RESID 120 (D): HA 4.610 4.610 4.811 -0.201 RESID 120 (D): CA 54.452 54.452 53.963 0.489 RESID 120 (D): CB 41.020 41.020 40.291 0.729 RESID 120 (D): H 8.149 8.149 7.767 0.382 RESID 121 (L): N 122.598 122.598 123.089 -0.491 RESID 121 (L): HA 4.275 4.275 4.661 -0.386 RESID 121 (L): CA 56.021 56.021 54.413 1.607 RESID 121 (L): CB 42.054 42.054 44.190 -2.136 RESID 121 (L): H 8.111 8.111 7.653 0.458 RESID 122 (R): N 119.425 119.425 121.238 -1.813 RESID 122 (R): HA 4.247 4.247 4.598 -0.351 RESID 122 (R): CA 56.615 56.615 55.371 1.244 RESID 122 (R): CB 30.436 30.436 31.646 -1.210 RESID 122 (R): H 8.131 8.131 8.465 -0.334 RESID 123 (A): CA 53.144 53.144 53.520 -0.376 RESID 123 (A): CB 19.123 19.123 18.891 0.232 RESID 124 (H): N 117.075 117.075 118.572 -1.497 RESID 124 (H): CA 56.097 56.097 56.013 0.084 RESID 124 (H): CB 30.425 30.425 30.247 0.178 RESID 124 (H): H 8.185 8.185 7.905 0.280 RESID 125 (L): HA 4.354 4.354 4.198 0.156 RESID 125 (L): CA 55.257 55.257 55.551 -0.294 RESID 125 (L): CB 42.301 42.301 41.719 0.582 N HA C CA CB H RESID -7 (G): -0.052 ----- ----- -0.262 ----- -0.352 RESID 0 (D): 1.376 0.171 ----- 0.012 -0.143 -0.177 RESID 1 (M): 5.256 0.281 ----- -0.068 0.691 -0.214 RESID 2 (D): 0.949 0.166 ----- -0.817 1.005 ----- RESID 3 (D): -0.740 0.083 ----- -0.195 1.024 -0.707 RESID 4 (I): -0.199 0.133 ----- -0.090 -0.047 0.207 RESID 5 (Y): 0.301 0.401 ----- -1.176 -0.623 -0.488 RESID 6 (K): 2.040 0.275 ----- 0.729 0.511 -0.453 RESID 7 (A): -0.861 0.149 ----- -0.406 0.168 -0.030 RESID 8 (A): -0.409 0.366 ----- -0.183 0.325 0.224 RESID 9 (V): 0.477 0.055 ----- -0.297 0.637 0.505 RESID 10 (E): 0.906 0.130 ----- -0.228 0.066 -0.283 RESID 11 (Q): -0.930 0.035 ----- -0.840 -0.712 -0.118 RESID 12 (L): -0.098 0.048 ----- 0.980 0.523 -0.597 RESID 13 (T): 0.236 0.045 ----- -0.245 0.619 0.417 RESID 14 (E): 0.103 0.006 ----- 0.062 0.388 0.081 RESID 15 (E): -2.528 0.051 ----- 0.886 -0.189 0.066 RESID 16 (Q): 0.776 -0.378 ----- 0.389 0.876 0.188 RESID 17 (K): -1.168 -0.178 ----- 2.411 -0.140 0.663 RESID 18 (N): -0.297 0.016 ----- -0.208 -0.816 0.603 RESID 19 (E): 2.699 0.194 ----- 0.410 -0.048 0.256 RESID 20 (F): -2.627 0.588 ----- -2.047 -0.502 -0.689 RESID 21 (K): 2.717 -0.175 ----- -1.111 -0.413 0.768 RESID 22 (A): 0.552 -0.029 ----- ----- -0.722 0.251 RESID 23 (A): -2.439 0.027 ----- 0.123 0.365 -0.590 RESID 24 (F): 2.217 -0.592 ----- 0.994 0.246 -0.037 RESID 25 (D): -2.347 0.063 ----- -0.341 -0.436 0.556 RESID 26 (I): 0.889 0.156 ----- -1.204 -0.600 -0.365 RESID 27 (F): 4.752 ----- ----- -0.698 1.646 0.456 RESID 28 (V): -6.842 0.058 ----- 0.884 1.308 0.085 RESID 29 (L): 2.641 -0.149 ----- 1.593 -0.082 -0.147 RESID 30 (G): 0.050 ----- ----- 0.593 ----- 0.493 RESID 31 (A): 2.182 0.263 ----- 0.036 0.247 0.737 RESID 32 (E): 1.576 -0.053 ----- 0.594 -0.009 0.206 RESID 33 (D): -3.723 -0.013 ----- -0.850 0.344 -0.233 RESID 34 (G): -1.134 ----- ----- 1.284 ----- -0.713 RESID 35 (S): -1.381 0.282 ----- 1.018 1.122 0.052 RESID 36 (I): -5.070 -0.379 ----- 0.757 0.753 0.293 RESID 37 (S): 4.075 0.375 ----- 0.254 1.254 1.673 RESID 38 (T): -6.943 0.589 ----- 0.336 -0.167 -0.191 RESID 39 (K): 2.743 0.086 ----- 0.078 0.827 -0.345 RESID 40 (E): -0.123 0.096 ----- 2.368 0.866 0.040 RESID 41 (L): -1.757 0.101 ----- 0.185 1.008 0.595 RESID 42 (G): -0.226 ----- ----- 1.095 ----- -0.064 RESID 43 (K): -1.545 -0.052 ----- 0.868 -0.059 -0.165 RESID 44 (V): 0.551 -0.066 ----- 0.315 0.091 -0.124 RESID 45 (M): -1.592 0.038 ----- 0.742 0.384 0.279 RESID 46 (R): -0.693 0.350 ----- 0.189 -0.085 0.100 RESID 47 (M): 3.620 -0.018 ----- 0.879 -0.010 0.246 RESID 48 (L): 0.021 -0.052 ----- -0.054 -0.191 -0.387 RESID 49 (G): 0.694 ----- ----- 0.935 ----- 0.041 RESID 50 (Q): -3.100 0.083 ----- -1.700 0.592 0.430 RESID 51 (N): -6.366 0.054 ----- 1.357 0.241 -0.046 RESID 52 (P): ----- 0.068 ----- ----- ----- ----- RESID 53 (T): 0.671 ----- ----- ----- ----- 0.830 RESID 54 (P): ----- -0.015 ----- 0.614 0.176 ----- RESID 55 (E): 0.244 -0.036 ----- 0.548 -0.144 -0.144 RESID 56 (E): 1.342 -0.071 ----- 0.262 0.703 -0.108 RESID 57 (L): -1.539 0.055 ----- -1.452 1.048 0.402 RESID 58 (Q): -0.614 -0.200 ----- -0.938 -0.095 0.015 RESID 59 (E): -0.978 0.046 ----- 0.352 0.290 0.095 RESID 60 (M): -0.844 -0.166 ----- 2.146 2.442 -0.345 RESID 61 (I): -2.392 0.005 ----- -1.905 -0.410 -0.481 RESID 62 (D): -1.894 0.019 ----- 0.363 -0.242 0.519 RESID 63 (E): -2.354 0.026 ----- -0.099 0.099 -0.023 RESID 64 (V): -4.344 0.366 ----- -3.135 0.599 -0.546 RESID 65 (D): 2.556 -0.041 ----- -2.032 -0.912 -0.244 RESID 66 (E): 3.866 -0.046 ----- -0.040 0.792 -0.272 RESID 67 (D): -0.571 -0.011 ----- -0.363 -0.007 -0.025 RESID 68 (G): 0.522 ----- ----- 1.070 ----- -0.266 RESID 69 (S): 1.269 0.014 ----- 0.731 0.584 -0.250 RESID 70 (G): 5.847 ----- ----- 0.152 ----- 1.457 RESID 71 (T): -4.544 0.196 ----- -1.419 1.044 0.068 RESID 72 (V): 5.051 0.602 ----- -0.211 0.860 1.483 RESID 73 (D): 2.074 0.211 ----- 0.182 -1.020 0.446 RESID 74 (F): -3.306 0.016 ----- -0.756 -0.226 -0.115 RESID 75 (D): 0.164 -0.014 ----- 0.515 0.661 -0.853 RESID 76 (E): 0.299 -0.088 ----- -0.476 0.833 0.098 RESID 77 (F): 0.635 -0.470 ----- 0.437 1.141 0.001 RESID 78 (L): 1.546 -0.007 ----- 0.367 1.213 0.766 RESID 79 (V): -3.048 -0.260 ----- -0.078 0.207 -0.792 RESID 80 (M): -1.469 -0.150 ----- -1.454 -1.499 -1.037 RESID 81 (M): ----- ----- ----- ----- ----- 0.523 RESID 86 (K): -3.997 0.293 ----- -1.792 0.405 -0.525 RESID 87 (D): 0.463 0.303 ----- -2.594 1.381 -0.398 RESID 88 (D): 3.125 0.162 ----- -2.176 0.793 -0.194 RESID 89 (S): 1.165 0.117 ----- -1.211 0.477 0.311 RESID 90 (E): 0.684 0.031 ----- -1.022 -0.644 0.127 RESID 91 (N): 2.562 -0.155 ----- 1.248 -0.665 0.290 RESID 95 (Q): ----- -0.146 ----- -1.383 0.920 ----- RESID 96 (G): 1.509 ----- ----- -0.387 ----- -0.537 RESID 97 (R): 0.557 0.218 ----- -0.982 0.906 0.376 RESID 99 (V): ----- 0.339 ----- -1.451 1.591 ----- RESID 100 (R): 7.073 0.444 ----- -2.269 ----- 0.542 RESID 102 (S): ----- -0.090 ----- -1.062 1.077 ----- RESID 103 (A): -2.789 -0.041 ----- 1.065 0.461 0.351 RESID 104 (D): -3.578 -0.022 ----- -0.330 0.578 -0.295 RESID 105 (A): 0.409 -0.019 ----- 0.219 0.017 0.569 RESID 106 (M): 0.776 -0.083 ----- 0.478 0.699 0.622 RESID 107 (M): -1.973 0.257 ----- 0.033 -0.652 0.165 RESID 108 (Q): -2.908 0.018 ----- 0.230 0.113 0.236 RESID 109 (A): 1.381 -0.044 ----- 0.593 -0.119 0.250 RESID 110 (L): -1.688 0.069 ----- 0.365 -0.083 0.413 RESID 111 (L): ----- ----- ----- 0.154 -1.252 ----- RESID 112 (G): 1.827 ----- ----- 0.434 ----- 0.169 RESID 113 (A): 1.724 0.303 ----- -0.060 -0.101 0.164 RESID 114 (R): -1.392 -0.218 ----- 1.798 -2.083 -0.482 RESID 115 (A): -0.748 -0.058 ----- -0.330 -0.161 -0.549 RESID 116 (K): -3.479 -0.071 ----- 0.127 -0.099 -0.079 RESID 117 (E): 0.934 0.106 ----- -1.581 0.893 -0.102 RESID 118 (S): 1.148 0.077 ----- -1.542 0.358 0.326 RESID 119 (L): 3.193 0.159 ----- -0.808 -0.069 0.330 RESID 120 (D): 1.964 -0.201 ----- 0.489 0.729 0.382 RESID 121 (L): -0.491 -0.386 ----- 1.607 -2.136 0.458 RESID 122 (R): -1.813 -0.351 ----- 1.244 -1.210 -0.334 RESID 123 (A): ----- ----- ----- -0.376 0.232 ----- RESID 124 (H): -1.497 ----- ----- 0.084 0.178 0.280 RESID 125 (L): ----- 0.156 ----- -0.294 0.582 ----- DATA CS_STAT_INFO N RMS: 2.537 ppm Count: 114 Average Difference: -0.039 +/- 2.548 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 126 Average Difference: -0.082 +/- 0.221 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: 1.049 ppm Count: 120 Average Difference: 0.095 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 0.765 ppm Count: 110 Average Difference: -0.208 +/- 0.740 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 115 Average Difference: -0.066 +/- 0.460 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID -9 (H): CB 30.577 30.577 30.768 -0.191 RESID -7 (G): N 108.818 108.818 109.888 -1.070 RESID -7 (G): CA 45.184 45.184 44.949 0.235 RESID -7 (G): H 8.330 8.330 8.804 -0.474 RESID 0 (D): N 115.716 115.716 116.242 -0.526 RESID 0 (D): HA 4.488 4.488 4.547 -0.059 RESID 0 (D): CA 58.683 58.683 58.039 0.643 RESID 0 (D): CB 63.996 63.996 63.447 0.549 RESID 0 (D): H 8.155 8.155 8.119 0.036 RESID 1 (M): N 121.815 121.815 122.020 -0.205 RESID 1 (M): HA 4.450 4.450 4.445 0.005 RESID 1 (M): CA 55.996 55.996 57.881 -1.885 RESID 1 (M): CB 32.334 32.334 31.887 0.447 RESID 1 (M): H 8.553 8.553 8.530 0.023 RESID 2 (D): N 119.828 119.828 118.913 0.915 RESID 2 (D): HA 4.481 4.481 4.340 0.141 RESID 2 (D): CA 56.123 56.123 57.463 -1.340 RESID 2 (D): CB 41.111 41.111 39.704 1.407 RESID 3 (D): N 119.912 119.912 120.079 -0.167 RESID 3 (D): HA 4.476 4.476 4.467 0.009 RESID 3 (D): CA 56.220 56.220 56.810 -0.590 RESID 3 (D): CB 40.942 40.942 40.501 0.441 RESID 3 (D): H 8.098 8.098 8.341 -0.243 RESID 4 (I): N 120.617 120.617 120.451 0.166 RESID 4 (I): HA 3.847 3.847 3.614 0.233 RESID 4 (I): CA 63.837 63.837 65.417 -1.580 RESID 4 (I): CB 37.788 37.788 38.089 -0.301 RESID 4 (I): H 7.897 7.897 7.647 0.250 RESID 5 (Y): N 121.116 121.116 119.019 2.097 RESID 5 (Y): HA 4.308 4.308 4.061 0.247 RESID 5 (Y): CA 60.251 60.251 61.788 -1.537 RESID 5 (Y): CB 37.589 37.589 37.792 -0.203 RESID 5 (Y): H 7.961 7.961 8.128 -0.167 RESID 6 (K): N 120.005 120.005 118.735 1.270 RESID 6 (K): HA 3.923 3.923 3.925 -0.002 RESID 6 (K): CA 59.544 59.544 59.228 0.316 RESID 6 (K): CB 32.355 32.355 32.023 0.332 RESID 6 (K): H 8.008 8.008 8.489 -0.481 RESID 7 (A): N 120.589 120.589 121.364 -0.775 RESID 7 (A): HA 4.154 4.154 4.115 0.039 RESID 7 (A): CA 54.517 54.517 54.945 -0.428 RESID 7 (A): CB 18.086 18.086 18.083 0.003 RESID 7 (A): H 7.816 7.816 8.303 -0.487 RESID 8 (A): N 120.065 120.065 121.045 -0.980 RESID 8 (A): HA 4.154 4.154 3.846 0.308 RESID 8 (A): CA 54.698 54.698 55.031 -0.333 RESID 8 (A): CB 18.483 18.483 18.353 0.130 RESID 8 (A): H 7.622 7.622 7.893 -0.271 RESID 9 (V): N 118.101 118.101 119.572 -1.471 RESID 9 (V): HA 3.559 3.559 3.918 -0.359 RESID 9 (V): CA 66.034 66.034 66.277 -0.243 RESID 9 (V): CB 31.682 31.682 31.304 0.378 RESID 9 (V): H 7.974 7.974 7.871 0.103 RESID 10 (E): N 118.217 118.217 118.586 -0.369 RESID 10 (E): HA 4.127 4.127 4.031 0.096 RESID 10 (E): CA 58.269 58.269 59.168 -0.899 RESID 10 (E): CB 29.564 29.564 29.617 -0.053 RESID 10 (E): H 7.682 7.682 7.677 0.005 RESID 11 (Q): N 114.903 114.903 115.656 -0.753 RESID 11 (Q): HA 4.323 4.323 4.275 0.048 RESID 11 (Q): CA 55.652 55.652 56.925 -1.272 RESID 11 (Q): CB 29.447 29.447 30.177 -0.730 RESID 11 (Q): H 7.404 7.404 7.804 -0.400 RESID 12 (L): N 120.467 120.467 120.470 -0.003 RESID 12 (L): HA 4.582 4.582 4.671 -0.089 RESID 12 (L): CA 54.997 54.997 53.631 1.366 RESID 12 (L): CB 43.566 43.566 43.671 -0.105 RESID 12 (L): H 7.354 7.354 8.383 -1.029 RESID 13 (T): N 113.431 113.431 113.699 -0.268 RESID 13 (T): HA 4.462 4.462 4.391 0.071 RESID 13 (T): CA 60.759 60.759 60.654 0.105 RESID 13 (T): CB 71.101 71.101 70.134 0.967 RESID 13 (T): H 8.844 8.844 8.403 0.441 RESID 14 (E): N 121.790 121.790 120.877 0.913 RESID 14 (E): HA 3.963 3.963 4.039 -0.076 RESID 14 (E): CA 59.874 59.874 60.561 -0.687 RESID 14 (E): CB 29.318 29.318 29.029 0.289 RESID 14 (E): H 9.013 9.013 9.061 -0.048 RESID 15 (E): N 117.495 117.495 117.947 -0.452 RESID 15 (E): HA 4.060 4.060 4.109 -0.049 RESID 15 (E): CA 60.332 60.332 59.473 0.859 RESID 15 (E): CB 29.176 29.176 28.958 0.218 RESID 15 (E): H 8.653 8.653 8.731 -0.078 RESID 16 (Q): N 119.205 119.205 118.863 0.342 RESID 16 (Q): HA 3.857 3.857 4.146 -0.289 RESID 16 (Q): CA 58.948 58.948 58.386 0.562 RESID 16 (Q): CB 29.731 29.731 28.670 1.061 RESID 16 (Q): H 7.839 7.839 7.672 0.167 RESID 17 (K): N 119.027 119.027 120.858 -1.831 RESID 17 (K): HA 4.024 4.024 4.056 -0.032 RESID 17 (K): CA 61.688 61.688 60.019 1.669 RESID 17 (K): CB 32.056 32.056 32.416 -0.360 RESID 17 (K): H 8.539 8.539 8.181 0.358 RESID 18 (N): N 117.428 117.428 117.684 -0.256 RESID 18 (N): HA 4.562 4.562 4.497 0.065 RESID 18 (N): CA 56.173 56.173 56.516 -0.343 RESID 18 (N): CB 37.804 37.804 38.438 -0.634 RESID 18 (N): H 8.552 8.552 8.187 0.365 RESID 19 (E): N 123.611 123.611 120.629 2.982 RESID 19 (E): HA 4.205 4.205 3.991 0.214 RESID 19 (E): CA 59.798 59.798 59.268 0.530 RESID 19 (E): CB 29.406 29.406 29.425 -0.019 RESID 19 (E): H 8.012 8.012 7.760 0.252 RESID 20 (F): N 117.357 117.357 119.598 -2.241 RESID 20 (F): HA 4.854 4.854 4.300 0.554 RESID 20 (F): CA 60.733 60.733 62.088 -1.355 RESID 20 (F): CB 38.322 38.322 38.803 -0.481 RESID 20 (F): H 8.320 8.320 8.541 -0.221 RESID 21 (K): N 122.064 122.064 119.109 2.955 RESID 21 (K): HA 4.025 4.025 4.036 -0.011 RESID 21 (K): CA 58.674 58.674 59.869 -1.195 RESID 21 (K): CB 31.684 31.684 32.389 -0.705 RESID 21 (K): H 8.864 8.864 8.454 0.410 RESID 22 (A): N 121.827 121.827 120.963 0.864 RESID 22 (A): HA 4.213 4.213 4.278 -0.065 RESID 22 (A): CB 17.731 17.731 18.606 -0.875 RESID 22 (A): H 8.009 8.009 7.646 0.363 RESID 23 (A): N 119.945 119.945 121.525 -1.580 RESID 23 (A): HA 4.129 4.129 4.189 -0.060 RESID 23 (A): CA 55.339 55.339 54.813 0.526 RESID 23 (A): CB 18.986 18.986 18.344 0.642 RESID 23 (A): H 8.178 8.178 7.996 0.182 RESID 24 (F): N 121.275 121.275 118.460 2.815 RESID 24 (F): HA 3.538 3.538 3.791 -0.253 RESID 24 (F): CA 62.413 62.413 61.189 1.224 RESID 24 (F): CB 39.741 39.741 38.965 0.776 RESID 24 (F): H 8.925 8.925 8.135 0.790 RESID 25 (D): N 117.407 117.407 119.397 -1.990 RESID 25 (D): HA 4.264 4.264 4.285 -0.021 RESID 25 (D): CA 57.014 57.014 57.576 -0.562 RESID 25 (D): CB 39.897 39.897 40.107 -0.210 RESID 25 (D): H 8.714 8.714 7.948 0.766 RESID 26 (I): N 119.320 119.320 119.697 -0.377 RESID 26 (I): HA 3.817 3.817 3.664 0.153 RESID 26 (I): CA 63.414 63.414 64.454 -1.040 RESID 26 (I): CB 37.442 37.442 38.005 -0.563 RESID 26 (I): H 7.337 7.337 7.268 0.069 RESID 27 (F): N 123.734 123.734 118.016 5.718 RESID 27 (F): CA 60.576 60.576 61.234 -0.658 RESID 27 (F): CB 40.618 40.618 38.566 2.052 RESID 27 (F): H 8.139 8.139 7.751 0.388 RESID 28 (V): N 105.007 105.007 117.708 -12.701 RESID 28 (V): HA 4.083 4.083 3.625 0.458 RESID 28 (V): CA 61.156 61.156 63.974 -2.818 RESID 28 (V): CB 31.392 31.392 31.301 0.091 RESID 28 (V): H 7.505 7.505 7.492 0.013 RESID 29 (L): N 126.175 126.175 119.424 6.751 RESID 29 (L): HA 4.095 4.095 4.207 -0.112 RESID 29 (L): CA 57.496 57.496 56.426 1.070 RESID 29 (L): CB 41.575 41.575 41.903 -0.328 RESID 29 (L): H 7.274 7.274 7.276 -0.002 RESID 30 (G): N 113.173 113.173 107.980 5.193 RESID 30 (G): CA 45.540 45.540 45.255 0.285 RESID 30 (G): H 8.950 8.950 8.792 0.158 RESID 31 (A): N 124.109 124.109 123.102 1.007 RESID 31 (A): HA 4.457 4.457 4.586 -0.129 RESID 31 (A): CA 52.228 52.228 50.915 1.313 RESID 31 (A): CB 19.922 19.922 19.605 0.317 RESID 31 (A): H 8.131 8.131 7.438 0.693 RESID 32 (E): N 124.956 124.956 124.537 0.419 RESID 32 (E): HA 4.100 4.100 4.060 0.040 RESID 32 (E): CA 59.093 59.093 58.682 0.411 RESID 32 (E): CB 29.886 29.886 29.426 0.460 RESID 32 (E): H 9.204 9.204 9.008 0.196 RESID 33 (D): N 115.544 115.544 116.239 -0.695 RESID 33 (D): HA 4.765 4.765 4.555 0.210 RESID 33 (D): CA 53.071 53.071 54.601 -1.530 RESID 33 (D): CB 41.383 41.383 40.700 0.683 RESID 33 (D): H 8.156 8.156 8.373 -0.217 RESID 34 (G): N 105.580 105.580 107.798 -2.218 RESID 34 (G): CA 46.739 46.739 45.465 1.274 RESID 34 (G): H 7.582 7.582 7.854 -0.272 RESID 35 (S): N 113.292 113.292 113.790 -0.498 RESID 35 (S): HA 4.960 4.960 4.720 0.240 RESID 35 (S): CA 57.390 57.390 56.063 1.327 RESID 35 (S): CB 66.240 66.240 65.523 0.716 RESID 35 (S): H 7.584 7.584 7.512 0.072 RESID 36 (I): N 119.513 119.513 125.421 -5.908 RESID 36 (I): HA 3.763 3.763 4.216 -0.453 RESID 36 (I): CA 63.288 63.288 60.443 2.845 RESID 36 (I): CB 39.605 39.605 35.512 4.093 RESID 36 (I): H 9.028 9.028 8.676 0.352 RESID 37 (S): N 126.146 126.146 123.027 3.119 RESID 37 (S): HA 5.198 5.198 4.668 0.530 RESID 37 (S): CA 57.010 57.010 57.714 -0.704 RESID 37 (S): CB 67.563 67.563 65.073 2.490 RESID 37 (S): H 9.571 9.571 8.310 1.261 RESID 38 (T): N 111.059 111.059 113.472 -2.413 RESID 38 (T): HA 4.514 4.514 4.118 0.396 RESID 38 (T): CA 66.653 66.653 65.678 0.975 RESID 38 (T): CB 68.362 68.362 68.405 -0.043 RESID 38 (T): H 8.794 8.794 8.599 0.195 RESID 39 (K): N 123.369 123.369 121.894 1.475 RESID 39 (K): HA 4.056 4.056 4.026 0.030 RESID 39 (K): CA 59.766 59.766 59.535 0.231 RESID 39 (K): CB 32.203 32.203 32.179 0.024 RESID 39 (K): H 8.044 8.044 7.828 0.216 RESID 40 (E): N 119.970 119.970 119.745 0.225 RESID 40 (E): HA 4.174 4.174 4.041 0.133 RESID 40 (E): CA 61.272 61.272 59.322 1.950 RESID 40 (E): CB 30.192 30.192 29.450 0.742 RESID 40 (E): H 7.714 7.714 7.617 0.097 RESID 41 (L): N 119.088 119.088 120.136 -1.048 RESID 41 (L): HA 4.249 4.249 4.196 0.053 RESID 41 (L): CA 57.871 57.871 57.918 -0.047 RESID 41 (L): CB 42.236 42.236 41.081 1.155 RESID 41 (L): H 8.375 8.375 7.955 0.420 RESID 42 (G): N 106.311 106.311 106.955 -0.644 RESID 42 (G): CA 48.231 48.231 47.253 0.978 RESID 42 (G): H 8.581 8.581 8.105 0.476 RESID 43 (K): N 120.717 120.717 122.400 -1.683 RESID 43 (K): HA 3.971 3.971 4.002 -0.031 RESID 43 (K): CA 60.040 60.040 59.387 0.653 RESID 43 (K): CB 32.393 32.393 32.420 -0.027 RESID 43 (K): H 7.293 7.293 7.596 -0.303 RESID 44 (V): N 119.884 119.884 120.968 -1.084 RESID 44 (V): HA 3.641 3.641 3.597 0.044 RESID 44 (V): CA 66.444 66.444 66.696 -0.252 RESID 44 (V): CB 32.056 32.056 31.877 0.179 RESID 44 (V): H 7.560 7.560 8.138 -0.578 RESID 45 (M): N 117.256 117.256 118.064 -0.808 RESID 45 (M): HA 4.179 4.179 4.121 0.058 RESID 45 (M): CA 57.934 57.934 57.996 -0.062 RESID 45 (M): CB 31.407 31.407 31.413 -0.006 RESID 45 (M): H 8.575 8.575 8.442 0.133 RESID 46 (R): N 118.652 118.652 119.620 -0.968 RESID 46 (R): HA 4.594 4.594 4.175 0.419 RESID 46 (R): CA 59.423 59.423 59.405 0.018 RESID 46 (R): CB 29.860 29.860 30.160 -0.300 RESID 46 (R): H 8.080 8.080 7.702 0.378 RESID 47 (M): N 122.632 122.632 119.358 3.274 RESID 47 (M): HA 4.179 4.179 4.157 0.022 RESID 47 (M): CA 59.178 59.178 58.880 0.298 RESID 47 (M): CB 32.669 32.669 32.520 0.149 RESID 47 (M): H 7.864 7.864 7.669 0.195 RESID 48 (L): N 117.884 117.884 117.269 0.615 RESID 48 (L): HA 4.362 4.362 4.252 0.110 RESID 48 (L): CA 54.538 54.538 55.613 -1.075 RESID 48 (L): CB 41.818 41.818 42.368 -0.550 RESID 48 (L): H 7.485 7.485 7.758 -0.273 RESID 49 (G): N 107.912 107.912 105.940 1.972 RESID 49 (G): CA 45.963 45.963 44.863 1.100 RESID 49 (G): H 7.884 7.884 7.795 0.089 RESID 50 (Q): N 117.606 117.606 119.632 -2.026 RESID 50 (Q): HA 4.501 4.501 4.598 -0.097 RESID 50 (Q): CA 53.392 53.392 53.661 -0.269 RESID 50 (Q): CB 30.773 30.773 31.488 -0.715 RESID 50 (Q): H 8.096 8.096 8.049 0.047 RESID 51 (N): N 116.663 116.663 120.052 -3.389 RESID 51 (N): HA 5.122 5.122 5.027 0.095 RESID 51 (N): CA 51.230 51.230 50.409 0.821 RESID 51 (N): CB 39.146 39.146 39.880 -0.734 RESID 51 (N): H 8.693 8.693 8.547 0.146 RESID 52 (P): HA 4.689 4.689 4.523 0.166 RESID 53 (T): N 113.865 113.865 114.547 -0.682 RESID 53 (T): H 8.985 8.985 8.561 0.424 RESID 54 (P): HA 4.186 4.186 4.115 0.071 RESID 54 (P): CA 66.262 66.262 65.826 0.436 RESID 54 (P): CB 31.890 31.890 31.720 0.170 RESID 55 (E): N 117.475 117.475 116.582 0.893 RESID 55 (E): HA 4.044 4.044 4.112 -0.068 RESID 55 (E): CA 60.615 60.615 59.614 1.001 RESID 55 (E): CB 28.735 28.735 29.300 -0.565 RESID 55 (E): H 8.785 8.785 8.832 -0.047 RESID 56 (E): N 121.699 121.699 120.029 1.670 RESID 56 (E): HA 4.024 4.024 4.040 -0.016 RESID 56 (E): CA 59.255 59.255 59.380 -0.125 RESID 56 (E): CB 30.096 30.096 29.673 0.423 RESID 56 (E): H 7.815 7.815 7.589 0.226 RESID 57 (L): N 118.421 118.421 117.257 1.164 RESID 57 (L): HA 4.013 4.013 4.181 -0.168 RESID 57 (L): CA 56.562 56.562 58.577 -2.015 RESID 57 (L): CB 42.732 42.732 41.127 1.605 RESID 57 (L): H 8.246 8.246 7.614 0.632 RESID 58 (Q): N 118.349 118.349 119.981 -1.632 RESID 58 (Q): HA 3.697 3.697 3.851 -0.154 RESID 58 (Q): CA 58.337 58.337 59.421 -1.084 RESID 58 (Q): CB 28.568 28.568 28.644 -0.076 RESID 58 (Q): H 8.003 8.003 8.321 -0.318 RESID 59 (E): N 119.049 119.049 120.289 -1.240 RESID 59 (E): HA 4.097 4.097 4.063 0.034 RESID 59 (E): CA 59.641 59.641 58.978 0.663 RESID 59 (E): CB 29.621 29.621 29.166 0.455 RESID 59 (E): H 7.979 7.979 8.273 -0.294 RESID 60 (M): N 117.492 117.492 120.240 -2.748 RESID 60 (M): HA 4.083 4.083 4.154 -0.071 RESID 60 (M): CA 59.764 59.764 59.324 0.440 RESID 60 (M): CB 34.533 34.533 32.660 1.873 RESID 60 (M): H 7.776 7.776 7.648 0.128 RESID 61 (I): N 118.035 118.035 119.387 -1.352 RESID 61 (I): HA 3.717 3.717 3.581 0.136 RESID 61 (I): CA 63.113 63.113 65.470 -2.357 RESID 61 (I): CB 36.290 36.290 37.673 -1.383 RESID 61 (I): H 7.564 7.564 8.039 -0.475 RESID 62 (D): N 119.355 119.355 120.144 -0.789 RESID 62 (D): HA 4.347 4.347 4.368 -0.021 RESID 62 (D): CA 57.676 57.676 56.963 0.713 RESID 62 (D): CB 40.352 40.352 40.718 -0.366 RESID 62 (D): H 8.801 8.801 7.986 0.815 RESID 63 (E): N 116.439 116.439 118.354 -1.915 RESID 63 (E): HA 4.063 4.063 4.114 -0.051 RESID 63 (E): CA 58.821 58.821 58.768 0.053 RESID 63 (E): CB 30.124 30.124 30.239 -0.115 RESID 63 (E): H 7.702 7.702 8.233 -0.531 RESID 64 (V): N 112.796 112.796 112.510 0.286 RESID 64 (V): HA 4.194 4.194 3.982 0.212 RESID 64 (V): CA 61.611 61.611 63.024 -1.413 RESID 64 (V): CB 32.664 32.664 31.858 0.807 RESID 64 (V): H 7.151 7.151 7.613 -0.462 RESID 65 (D): N 121.138 121.138 120.861 0.277 RESID 65 (D): HA 4.510 4.510 4.383 0.127 RESID 65 (D): CA 53.565 53.565 55.820 -2.255 RESID 65 (D): CB 41.017 41.017 41.223 -0.206 RESID 65 (D): H 7.866 7.866 7.634 0.232 RESID 66 (E): N 128.324 128.324 126.269 2.055 RESID 66 (E): HA 4.194 4.194 4.227 -0.033 RESID 66 (E): CA 58.452 58.452 58.421 0.031 RESID 66 (E): CB 31.113 31.113 30.668 0.445 RESID 66 (E): H 8.187 8.187 8.314 -0.127 RESID 67 (D): N 114.662 114.662 115.492 -0.830 RESID 67 (D): HA 4.690 4.690 4.685 0.005 RESID 67 (D): CA 52.760 52.760 53.324 -0.564 RESID 67 (D): CB 40.354 40.354 40.473 -0.119 RESID 67 (D): H 8.111 8.111 8.099 0.012 RESID 68 (G): N 109.084 109.084 108.476 0.608 RESID 68 (G): CA 47.136 47.136 46.196 0.940 RESID 68 (G): H 7.771 7.771 7.780 -0.009 RESID 69 (S): N 117.283 117.283 117.197 0.086 RESID 69 (S): HA 4.217 4.217 4.329 -0.112 RESID 69 (S): CA 60.270 60.270 59.013 1.257 RESID 69 (S): CB 64.648 64.648 63.918 0.730 RESID 69 (S): H 8.632 8.632 8.834 -0.202 RESID 70 (G): N 116.242 116.242 111.295 4.947 RESID 70 (G): CA 45.488 45.488 45.402 0.086 RESID 70 (G): H 10.710 10.710 9.297 1.413 RESID 71 (T): N 106.843 106.843 111.109 -4.266 RESID 71 (T): HA 4.941 4.941 4.775 0.166 RESID 71 (T): CA 58.422 58.422 59.647 -1.224 RESID 71 (T): CB 73.822 73.822 72.698 1.124 RESID 71 (T): H 7.551 7.551 7.450 0.101 RESID 72 (V): N 127.231 127.231 115.861 11.370 RESID 72 (V): HA 5.074 5.074 4.903 0.171 RESID 72 (V): CA 61.797 61.797 59.891 1.906 RESID 72 (V): CB 33.925 33.925 33.443 0.482 RESID 72 (V): H 9.690 9.690 8.158 1.532 RESID 73 (D): N 129.232 129.232 128.884 0.348 RESID 73 (D): HA 5.092 5.092 4.862 0.230 RESID 73 (D): CA 52.381 52.381 53.941 -1.560 RESID 73 (D): CB 42.040 42.040 42.144 -0.103 RESID 73 (D): H 8.828 8.828 8.209 0.619 RESID 74 (F): N 118.313 118.313 120.213 -1.900 RESID 74 (F): HA 3.281 3.281 3.870 -0.589 RESID 74 (F): CA 61.369 61.369 62.079 -0.710 RESID 74 (F): CB 38.590 38.590 39.469 -0.879 RESID 74 (F): H 8.496 8.496 8.784 -0.288 RESID 75 (D): N 117.592 117.592 116.871 0.721 RESID 75 (D): HA 3.924 3.924 4.312 -0.388 RESID 75 (D): CA 57.857 57.857 57.390 0.467 RESID 75 (D): CB 39.984 39.984 39.223 0.761 RESID 75 (D): H 7.708 7.708 9.001 -1.293 RESID 76 (E): N 120.100 120.100 119.815 0.285 RESID 76 (E): HA 3.919 3.919 4.030 -0.111 RESID 76 (E): CA 58.410 58.410 59.074 -0.664 RESID 76 (E): CB 30.227 30.227 29.305 0.922 RESID 76 (E): H 8.267 8.267 8.340 -0.073 RESID 77 (F): N 122.101 122.101 120.967 1.134 RESID 77 (F): HA 3.691 3.691 4.082 -0.391 RESID 77 (F): CA 60.916 60.916 61.194 -0.278 RESID 77 (F): CB 40.070 40.070 39.145 0.925 RESID 77 (F): H 8.760 8.760 8.494 0.266 RESID 78 (L): N 120.110 120.110 119.866 0.244 RESID 78 (L): HA 3.227 3.227 3.507 -0.280 RESID 78 (L): CA 58.115 58.115 58.320 -0.205 RESID 78 (L): CB 41.610 41.610 41.536 0.074 RESID 78 (L): H 8.404 8.404 7.560 0.844 RESID 79 (V): N 116.259 116.259 118.168 -1.909 RESID 79 (V): HA 3.207 3.207 3.406 -0.199 RESID 79 (V): CA 66.629 66.629 66.133 0.496 RESID 79 (V): CB 31.437 31.437 31.923 -0.486 RESID 79 (V): H 7.132 7.132 7.597 -0.465 RESID 80 (M): N 118.429 118.429 117.730 0.699 RESID 80 (M): HA 3.810 3.810 3.990 -0.180 RESID 80 (M): CA 57.828 57.828 57.703 0.125 RESID 80 (M): CB 31.114 31.114 31.435 -0.321 RESID 80 (M): H 7.191 7.191 7.729 -0.538 RESID 81 (M): H 8.104 8.104 7.309 0.795 RESID 86 (K): N 118.058 118.058 122.611 -4.553 RESID 86 (K): HA 4.300 4.300 4.025 0.275 RESID 86 (K): CA 57.398 57.398 58.921 -1.523 RESID 86 (K): CB 32.846 32.846 32.662 0.184 RESID 86 (K): H 7.750 7.750 8.154 -0.404 RESID 87 (D): N 120.199 120.199 118.669 1.530 RESID 87 (D): HA 4.658 4.658 4.261 0.397 RESID 87 (D): CA 55.117 55.117 58.789 -3.672 RESID 87 (D): CB 41.376 41.376 40.599 0.777 RESID 87 (D): H 8.102 8.102 8.062 0.040 RESID 88 (D): N 121.497 121.497 117.992 3.505 RESID 88 (D): HA 4.690 4.690 4.363 0.327 RESID 88 (D): CA 54.666 54.666 57.468 -2.802 RESID 88 (D): CB 41.157 41.157 40.429 0.728 RESID 88 (D): H 8.363 8.363 8.535 -0.172 RESID 89 (S): N 115.602 115.602 114.815 0.787 RESID 89 (S): HA 4.347 4.347 4.228 0.119 RESID 89 (S): CA 59.571 59.571 61.104 -1.533 RESID 89 (S): CB 63.999 63.999 63.388 0.611 RESID 89 (S): H 8.251 8.251 7.825 0.426 RESID 90 (E): N 121.265 121.265 121.928 -0.663 RESID 90 (E): HA 4.230 4.230 4.131 0.099 RESID 90 (E): CA 57.052 57.052 58.678 -1.626 RESID 90 (E): CB 29.810 29.810 29.869 -0.059 RESID 90 (E): H 8.331 8.331 7.846 0.485 RESID 91 (N): N 118.544 118.544 115.333 3.211 RESID 91 (N): HA 4.655 4.655 4.668 -0.013 RESID 91 (N): CA 53.461 53.461 53.527 -0.066 RESID 91 (N): CB 39.208 39.208 39.396 -0.188 RESID 91 (N): H 8.131 8.131 7.616 0.515 RESID 95 (Q): HA 3.993 3.993 4.444 -0.451 RESID 95 (Q): CA 56.411 56.411 55.348 1.063 RESID 95 (Q): CB 29.282 29.282 30.852 -1.570 RESID 96 (G): N 109.372 109.372 110.705 -1.333 RESID 96 (G): CA 45.688 45.688 45.348 0.340 RESID 96 (G): H 8.110 8.110 8.413 -0.303 RESID 97 (R): N 120.154 120.154 122.206 -2.052 RESID 97 (R): HA 4.467 4.467 4.462 0.005 RESID 97 (R): CA 55.566 55.566 55.618 -0.052 RESID 97 (R): CB 31.505 31.505 31.422 0.083 RESID 97 (R): H 7.966 7.966 8.595 -0.629 RESID 99 (V): HA 4.142 4.142 3.645 0.497 RESID 99 (V): CA 62.039 62.039 63.661 -1.622 RESID 99 (V): CB 30.875 30.875 32.182 -1.307 RESID 100 (R): N 125.661 125.661 117.245 8.416 RESID 100 (R): HA 4.501 4.501 4.391 0.110 RESID 100 (R): CA 55.557 55.557 55.920 -0.363 RESID 100 (R): H 8.379 8.379 8.193 0.186 RESID 102 (S): HA 4.356 4.356 4.463 -0.107 RESID 102 (S): CA 57.361 57.361 57.386 -0.025 RESID 102 (S): CB 65.237 65.237 65.124 0.113 RESID 103 (A): N 125.468 125.468 130.502 -5.034 RESID 103 (A): HA 4.011 4.011 4.103 -0.092 RESID 103 (A): CA 55.985 55.985 54.618 1.367 RESID 103 (A): CB 18.593 18.593 18.805 -0.212 RESID 103 (A): H 9.148 9.148 8.824 0.324 RESID 104 (D): N 115.217 115.217 119.292 -4.075 RESID 104 (D): HA 4.308 4.308 4.262 0.046 RESID 104 (D): CA 57.307 57.307 57.688 -0.382 RESID 104 (D): CB 40.978 40.978 40.468 0.510 RESID 104 (D): H 8.517 8.517 8.023 0.494 RESID 105 (A): N 122.884 122.884 121.867 1.017 RESID 105 (A): HA 4.080 4.080 4.133 -0.053 RESID 105 (A): CA 55.104 55.104 54.809 0.295 RESID 105 (A): CB 18.337 18.337 18.472 -0.135 RESID 105 (A): H 7.953 7.953 7.780 0.173 RESID 106 (M): N 118.710 118.710 119.268 -0.558 RESID 106 (M): HA 3.987 3.987 4.039 -0.052 RESID 106 (M): CA 59.704 59.704 58.983 0.721 RESID 106 (M): CB 33.450 33.450 32.741 0.709 RESID 106 (M): H 8.186 8.186 7.670 0.515 RESID 107 (M): N 116.864 116.864 118.949 -2.085 RESID 107 (M): HA 4.446 4.446 3.913 0.533 RESID 107 (M): CA 57.649 57.649 59.337 -1.688 RESID 107 (M): CB 31.359 31.359 32.288 -0.929 RESID 107 (M): H 8.483 8.483 8.336 0.147 RESID 108 (Q): N 117.959 117.959 118.257 -0.298 RESID 108 (Q): HA 4.009 4.009 3.898 0.111 RESID 108 (Q): CA 58.986 58.986 58.934 0.052 RESID 108 (Q): CB 28.520 28.520 28.558 -0.038 RESID 108 (Q): H 8.359 8.359 7.892 0.467 RESID 109 (A): N 121.657 121.657 122.836 -1.179 RESID 109 (A): HA 4.139 4.139 4.026 0.113 RESID 109 (A): CA 54.765 54.765 55.195 -0.430 RESID 109 (A): CB 18.439 18.439 18.460 -0.022 RESID 109 (A): H 7.855 7.855 8.248 -0.393 RESID 110 (L): N 116.183 116.183 119.302 -3.119 RESID 110 (L): HA 4.125 4.125 4.037 0.088 RESID 110 (L): CA 57.432 57.432 57.878 -0.446 RESID 110 (L): CB 42.632 42.632 42.094 0.538 RESID 110 (L): H 7.933 7.933 8.032 -0.099 RESID 111 (L): CA 55.610 55.610 56.730 -1.121 RESID 111 (L): CB 42.892 42.892 42.684 0.207 RESID 112 (G): N 109.198 109.198 105.009 4.189 RESID 112 (G): CA 46.067 46.067 46.132 -0.065 RESID 112 (G): H 7.928 7.928 8.206 -0.278 RESID 113 (A): N 124.374 124.374 124.070 0.304 RESID 113 (A): HA 4.263 4.263 3.797 0.466 RESID 113 (A): CA 53.404 53.404 54.366 -0.962 RESID 113 (A): CB 18.713 18.713 17.046 1.667 RESID 113 (A): H 8.211 8.211 8.093 0.118 RESID 114 (R): N 117.947 117.947 122.780 -4.833 RESID 114 (R): HA 4.247 4.247 4.468 -0.221 RESID 114 (R): CA 56.568 56.568 55.163 1.405 RESID 114 (R): CB 30.389 30.389 31.297 -0.908 RESID 114 (R): H 7.974 7.974 8.601 -0.627 RESID 115 (A): N 123.079 123.079 122.464 0.615 RESID 115 (A): HA 4.216 4.216 3.981 0.235 RESID 115 (A): CA 52.783 52.783 53.173 -0.390 RESID 115 (A): CB 18.915 18.915 18.561 0.354 RESID 115 (A): H 7.969 7.969 7.938 0.031 RESID 116 (K): N 120.562 120.562 119.872 0.690 RESID 116 (K): HA 4.239 4.239 4.541 -0.302 RESID 116 (K): CA 57.421 57.421 56.019 1.402 RESID 116 (K): CB 33.373 33.373 33.424 -0.051 RESID 116 (K): H 8.310 8.310 8.229 0.081 RESID 117 (E): N 121.115 121.115 122.618 -1.503 RESID 117 (E): HA 4.259 4.259 4.515 -0.256 RESID 117 (E): CA 57.347 57.347 56.919 0.428 RESID 117 (E): CB 30.037 30.037 30.001 0.036 RESID 117 (E): H 8.646 8.646 8.860 -0.214 RESID 118 (S): N 115.616 115.616 115.620 -0.004 RESID 118 (S): HA 4.322 4.322 4.427 -0.105 RESID 118 (S): CA 59.082 59.082 59.456 -0.374 RESID 118 (S): CB 63.624 63.624 63.854 -0.230 RESID 118 (S): H 8.346 8.346 8.339 0.007 RESID 119 (L): N 122.984 122.984 120.515 2.469 RESID 119 (L): HA 4.308 4.308 4.565 -0.257 RESID 119 (L): CA 55.503 55.503 54.967 0.536 RESID 119 (L): CB 42.261 42.261 42.818 -0.557 RESID 119 (L): H 7.970 7.970 7.566 0.404 RESID 120 (D): N 120.516 120.516 118.456 2.060 RESID 120 (D): HA 4.610 4.610 4.320 0.290 RESID 120 (D): CA 54.452 54.452 54.312 0.140 RESID 120 (D): CB 41.020 41.020 39.952 1.068 RESID 120 (D): H 8.149 8.149 8.269 -0.120 RESID 121 (L): N 122.598 122.598 120.300 2.298 RESID 121 (L): HA 4.275 4.275 4.176 0.099 RESID 121 (L): CA 56.021 56.021 54.914 1.107 RESID 121 (L): CB 42.054 42.054 42.205 -0.151 RESID 121 (L): H 8.111 8.111 7.910 0.201 RESID 122 (R): N 119.425 119.425 120.221 -0.796 RESID 122 (R): HA 4.247 4.247 4.160 0.087 RESID 122 (R): CA 56.615 56.615 55.867 0.748 RESID 122 (R): CB 30.436 30.436 30.360 0.076 RESID 122 (R): H 8.131 8.131 8.263 -0.132 RESID 123 (A): CA 53.144 53.144 51.509 1.635 RESID 123 (A): CB 19.123 19.123 19.527 -0.404 RESID 124 (H): N 117.075 117.075 115.713 1.362 RESID 124 (H): CA 56.097 56.097 56.502 -0.404 RESID 124 (H): CB 30.425 30.425 28.753 1.672 RESID 124 (H): H 8.185 8.185 8.413 -0.228 RESID 125 (L): HA 4.354 4.354 4.703 -0.349 RESID 125 (L): CA 55.257 55.257 54.053 1.204 RESID 125 (L): CB 42.301 42.301 44.932 -2.631 N HA C CA CB H RESID -7 (G): -1.070 ----- ----- 0.235 ----- -0.474 RESID 0 (D): -0.526 -0.059 ----- 0.643 0.549 0.036 RESID 1 (M): -0.205 0.005 ----- -1.885 0.447 0.023 RESID 2 (D): 0.915 0.141 ----- -1.340 1.407 ----- RESID 3 (D): -0.167 0.009 ----- -0.590 0.441 -0.243 RESID 4 (I): 0.166 0.233 ----- -1.580 -0.301 0.250 RESID 5 (Y): 2.097 0.247 ----- -1.537 -0.203 -0.167 RESID 6 (K): 1.270 -0.002 ----- 0.316 0.332 -0.481 RESID 7 (A): -0.775 0.039 ----- -0.428 0.003 -0.487 RESID 8 (A): -0.980 0.308 ----- -0.333 0.130 -0.271 RESID 9 (V): -1.471 -0.359 ----- -0.243 0.378 0.103 RESID 10 (E): -0.369 0.096 ----- -0.899 -0.053 0.005 RESID 11 (Q): -0.753 0.048 ----- -1.272 -0.730 -0.400 RESID 12 (L): -0.003 -0.089 ----- 1.366 -0.105 -1.029 RESID 13 (T): -0.268 0.071 ----- 0.105 0.967 0.441 RESID 14 (E): 0.913 -0.076 ----- -0.687 0.289 -0.048 RESID 15 (E): -0.452 -0.049 ----- 0.859 0.218 -0.078 RESID 16 (Q): 0.342 -0.289 ----- 0.562 1.061 0.167 RESID 17 (K): -1.831 -0.032 ----- 1.669 -0.360 0.358 RESID 18 (N): -0.256 0.065 ----- -0.343 -0.634 0.365 RESID 19 (E): 2.982 0.214 ----- 0.530 -0.019 0.252 RESID 20 (F): -2.241 0.554 ----- -1.355 -0.481 -0.221 RESID 21 (K): 2.955 -0.011 ----- -1.195 -0.705 0.410 RESID 22 (A): 0.864 -0.065 ----- ----- -0.875 0.363 RESID 23 (A): -1.580 -0.060 ----- 0.526 0.642 0.182 RESID 24 (F): 2.815 -0.253 ----- 1.224 0.776 0.790 RESID 25 (D): -1.990 -0.021 ----- -0.562 -0.210 0.766 RESID 26 (I): -0.377 0.153 ----- -1.040 -0.563 0.069 RESID 27 (F): 5.718 ----- ----- -0.658 2.052 0.388 RESID 28 (V): -12.701 0.458 ----- -2.818 0.091 0.013 RESID 29 (L): 6.751 -0.112 ----- 1.070 -0.328 -0.002 RESID 30 (G): 5.193 ----- ----- 0.285 ----- 0.158 RESID 31 (A): 1.007 -0.129 ----- 1.313 0.317 0.693 RESID 32 (E): 0.419 0.040 ----- 0.411 0.460 0.196 RESID 33 (D): -0.695 0.210 ----- -1.530 0.683 -0.217 RESID 34 (G): -2.218 ----- ----- 1.274 ----- -0.272 RESID 35 (S): -0.498 0.240 ----- 1.327 0.716 0.072 RESID 36 (I): -5.908 -0.453 ----- 2.845 4.093 0.352 RESID 37 (S): 3.119 0.530 ----- -0.704 2.490 1.261 RESID 38 (T): -2.413 0.396 ----- 0.975 -0.043 0.195 RESID 39 (K): 1.475 0.030 ----- 0.231 0.024 0.216 RESID 40 (E): 0.225 0.133 ----- 1.950 0.742 0.097 RESID 41 (L): -1.048 0.053 ----- -0.047 1.155 0.420 RESID 42 (G): -0.644 ----- ----- 0.978 ----- 0.476 RESID 43 (K): -1.683 -0.031 ----- 0.653 -0.027 -0.303 RESID 44 (V): -1.084 0.044 ----- -0.252 0.179 -0.578 RESID 45 (M): -0.808 0.058 ----- -0.062 -0.006 0.133 RESID 46 (R): -0.968 0.419 ----- 0.018 -0.300 0.378 RESID 47 (M): 3.274 0.022 ----- 0.298 0.149 0.195 RESID 48 (L): 0.615 0.110 ----- -1.075 -0.550 -0.273 RESID 49 (G): 1.972 ----- ----- 1.100 ----- 0.089 RESID 50 (Q): -2.026 -0.097 ----- -0.269 -0.715 0.047 RESID 51 (N): -3.389 0.095 ----- 0.821 -0.734 0.146 RESID 52 (P): ----- 0.166 ----- ----- ----- ----- RESID 53 (T): -0.682 ----- ----- ----- ----- 0.424 RESID 54 (P): ----- 0.071 ----- 0.436 0.170 ----- RESID 55 (E): 0.893 -0.068 ----- 1.001 -0.565 -0.047 RESID 56 (E): 1.670 -0.016 ----- -0.125 0.423 0.226 RESID 57 (L): 1.164 -0.168 ----- -2.015 1.605 0.632 RESID 58 (Q): -1.632 -0.154 ----- -1.084 -0.076 -0.318 RESID 59 (E): -1.240 0.034 ----- 0.663 0.455 -0.294 RESID 60 (M): -2.748 -0.071 ----- 0.440 1.873 0.128 RESID 61 (I): -1.352 0.136 ----- -2.357 -1.383 -0.475 RESID 62 (D): -0.789 -0.021 ----- 0.713 -0.366 0.815 RESID 63 (E): -1.915 -0.051 ----- 0.053 -0.115 -0.531 RESID 64 (V): 0.286 0.212 ----- -1.413 0.807 -0.462 RESID 65 (D): 0.277 0.127 ----- -2.255 -0.206 0.232 RESID 66 (E): 2.055 -0.033 ----- 0.031 0.445 -0.127 RESID 67 (D): -0.830 0.005 ----- -0.564 -0.119 0.012 RESID 68 (G): 0.608 ----- ----- 0.940 ----- -0.009 RESID 69 (S): 0.086 -0.112 ----- 1.257 0.730 -0.202 RESID 70 (G): 4.947 ----- ----- 0.086 ----- 1.413 RESID 71 (T): -4.266 0.166 ----- -1.224 1.124 0.101 RESID 72 (V): 11.370 0.171 ----- 1.906 0.482 1.532 RESID 73 (D): 0.348 0.230 ----- -1.560 -0.103 0.619 RESID 74 (F): -1.900 -0.589 ----- -0.710 -0.879 -0.288 RESID 75 (D): 0.721 -0.388 ----- 0.467 0.761 -1.293 RESID 76 (E): 0.285 -0.111 ----- -0.664 0.922 -0.073 RESID 77 (F): 1.134 -0.391 ----- -0.278 0.925 0.266 RESID 78 (L): 0.244 -0.280 ----- -0.205 0.074 0.844 RESID 79 (V): -1.909 -0.199 ----- 0.496 -0.486 -0.465 RESID 80 (M): 0.699 -0.180 ----- 0.125 -0.321 -0.538 RESID 81 (M): ----- ----- ----- ----- ----- 0.795 RESID 86 (K): -4.553 0.275 ----- -1.523 0.184 -0.404 RESID 87 (D): 1.530 0.397 ----- -3.672 0.777 0.040 RESID 88 (D): 3.505 0.327 ----- -2.802 0.728 -0.172 RESID 89 (S): 0.787 0.119 ----- -1.533 0.611 0.426 RESID 90 (E): -0.663 0.099 ----- -1.626 -0.059 0.485 RESID 91 (N): 3.211 -0.013 ----- -0.066 -0.188 0.515 RESID 95 (Q): ----- -0.451 ----- 1.063 -1.570 ----- RESID 96 (G): -1.333 ----- ----- 0.340 ----- -0.303 RESID 97 (R): -2.052 0.005 ----- -0.052 0.083 -0.629 RESID 99 (V): ----- 0.497 ----- -1.622 -1.307 ----- RESID 100 (R): 8.416 0.110 ----- -0.363 ----- 0.186 RESID 102 (S): ----- -0.107 ----- -0.025 0.113 ----- RESID 103 (A): -5.034 -0.092 ----- 1.367 -0.212 0.324 RESID 104 (D): -4.075 0.046 ----- -0.382 0.510 0.494 RESID 105 (A): 1.017 -0.053 ----- 0.295 -0.135 0.173 RESID 106 (M): -0.558 -0.052 ----- 0.721 0.709 0.515 RESID 107 (M): -2.085 0.533 ----- -1.688 -0.929 0.147 RESID 108 (Q): -0.298 0.111 ----- 0.052 -0.038 0.467 RESID 109 (A): -1.179 0.113 ----- -0.430 -0.022 -0.393 RESID 110 (L): -3.119 0.088 ----- -0.446 0.538 -0.099 RESID 111 (L): ----- ----- ----- -1.121 0.207 ----- RESID 112 (G): 4.189 ----- ----- -0.065 ----- -0.278 RESID 113 (A): 0.304 0.466 ----- -0.962 1.667 0.118 RESID 114 (R): -4.833 -0.221 ----- 1.405 -0.908 -0.627 RESID 115 (A): 0.615 0.235 ----- -0.390 0.354 0.031 RESID 116 (K): 0.690 -0.302 ----- 1.402 -0.051 0.081 RESID 117 (E): -1.503 -0.256 ----- 0.428 0.036 -0.214 RESID 118 (S): -0.004 -0.105 ----- -0.374 -0.230 0.007 RESID 119 (L): 2.469 -0.257 ----- 0.536 -0.557 0.404 RESID 120 (D): 2.060 0.290 ----- 0.140 1.068 -0.120 RESID 121 (L): 2.298 0.099 ----- 1.107 -0.151 0.201 RESID 122 (R): -0.796 0.087 ----- 0.748 0.076 -0.132 RESID 123 (A): ----- ----- ----- 1.635 -0.404 ----- RESID 124 (H): 1.362 ----- ----- -0.404 1.672 -0.228 RESID 125 (L): ----- -0.349 ----- 1.204 -2.631 ----- DATA CS_STAT_INFO N RMS: 2.775 ppm Count: 114 Average Difference: -0.043 +/- 2.787 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 126 Average Difference: -0.042 +/- 0.236 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: 1.130 ppm Count: 120 Average Difference: 0.099 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 0.853 ppm Count: 110 Average Difference: -0.183 +/- 0.837 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 115 Average Difference: -0.090 +/- 0.438 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID -9 (H): CB 30.577 30.577 30.554 0.023 RESID -7 (G): N 108.818 108.818 109.525 -0.707 RESID -7 (G): CA 45.184 45.184 45.556 -0.372 RESID -7 (G): H 8.330 8.330 8.380 -0.050 RESID 0 (D): N 115.716 115.716 113.873 1.843 RESID 0 (D): HA 4.488 4.488 4.322 0.166 RESID 0 (D): CA 58.683 58.683 58.268 0.415 RESID 0 (D): CB 63.996 63.996 63.203 0.793 RESID 0 (D): H 8.155 8.155 8.343 -0.188 RESID 1 (M): N 121.815 121.815 121.623 0.192 RESID 1 (M): HA 4.450 4.450 4.180 0.270 RESID 1 (M): CA 55.996 55.996 58.213 -2.217 RESID 1 (M): CB 32.334 32.334 32.018 0.316 RESID 1 (M): H 8.553 8.553 8.221 0.332 RESID 2 (D): N 119.828 119.828 117.975 1.853 RESID 2 (D): HA 4.481 4.481 4.339 0.142 RESID 2 (D): CA 56.123 56.123 58.379 -2.256 RESID 2 (D): CB 41.111 41.111 40.520 0.591 RESID 3 (D): N 119.912 119.912 120.719 -0.807 RESID 3 (D): HA 4.476 4.476 4.449 0.027 RESID 3 (D): CA 56.220 56.220 56.856 -0.636 RESID 3 (D): CB 40.942 40.942 40.611 0.331 RESID 3 (D): H 8.098 8.098 8.205 -0.107 RESID 4 (I): N 120.617 120.617 120.275 0.342 RESID 4 (I): HA 3.847 3.847 3.633 0.214 RESID 4 (I): CA 63.837 63.837 65.081 -1.244 RESID 4 (I): CB 37.788 37.788 38.001 -0.213 RESID 4 (I): H 7.897 7.897 7.617 0.280 RESID 5 (Y): N 121.116 121.116 121.171 -0.055 RESID 5 (Y): HA 4.308 4.308 3.941 0.367 RESID 5 (Y): CA 60.251 60.251 62.154 -1.903 RESID 5 (Y): CB 37.589 37.589 38.260 -0.671 RESID 5 (Y): H 7.961 7.961 8.287 -0.326 RESID 6 (K): N 120.005 120.005 118.706 1.299 RESID 6 (K): HA 3.923 3.923 3.672 0.251 RESID 6 (K): CA 59.544 59.544 59.597 -0.053 RESID 6 (K): CB 32.355 32.355 32.208 0.147 RESID 6 (K): H 8.008 8.008 8.471 -0.463 RESID 7 (A): N 120.589 120.589 121.290 -0.701 RESID 7 (A): HA 4.154 4.154 4.088 0.066 RESID 7 (A): CA 54.517 54.517 54.771 -0.254 RESID 7 (A): CB 18.086 18.086 18.025 0.061 RESID 7 (A): H 7.816 7.816 7.842 -0.026 RESID 8 (A): N 120.065 120.065 121.854 -1.789 RESID 8 (A): HA 4.154 4.154 3.948 0.206 RESID 8 (A): CA 54.698 54.698 54.979 -0.281 RESID 8 (A): CB 18.483 18.483 18.037 0.446 RESID 8 (A): H 7.622 7.622 7.919 -0.297 RESID 9 (V): N 118.101 118.101 117.403 0.698 RESID 9 (V): HA 3.559 3.559 3.506 0.053 RESID 9 (V): CA 66.034 66.034 65.411 0.623 RESID 9 (V): CB 31.682 31.682 31.615 0.067 RESID 9 (V): H 7.974 7.974 7.548 0.426 RESID 10 (E): N 118.217 118.217 118.395 -0.178 RESID 10 (E): HA 4.127 4.127 4.004 0.123 RESID 10 (E): CA 58.269 58.269 58.623 -0.354 RESID 10 (E): CB 29.564 29.564 29.568 -0.004 RESID 10 (E): H 7.682 7.682 7.526 0.156 RESID 11 (Q): N 114.903 114.903 116.205 -1.302 RESID 11 (Q): HA 4.323 4.323 4.224 0.099 RESID 11 (Q): CA 55.652 55.652 56.687 -1.034 RESID 11 (Q): CB 29.447 29.447 29.779 -0.332 RESID 11 (Q): H 7.404 7.404 7.733 -0.329 RESID 12 (L): N 120.467 120.467 121.609 -1.142 RESID 12 (L): HA 4.582 4.582 4.275 0.307 RESID 12 (L): CA 54.997 54.997 55.171 -0.174 RESID 12 (L): CB 43.566 43.566 42.516 1.050 RESID 12 (L): H 7.354 7.354 8.168 -0.814 RESID 13 (T): N 113.431 113.431 110.838 2.593 RESID 13 (T): HA 4.462 4.462 4.526 -0.064 RESID 13 (T): CA 60.759 60.759 59.747 1.012 RESID 13 (T): CB 71.101 71.101 70.790 0.311 RESID 13 (T): H 8.844 8.844 7.704 1.140 RESID 14 (E): N 121.790 121.790 121.108 0.682 RESID 14 (E): HA 3.963 3.963 3.986 -0.023 RESID 14 (E): CA 59.874 59.874 60.233 -0.358 RESID 14 (E): CB 29.318 29.318 29.600 -0.282 RESID 14 (E): H 9.013 9.013 8.933 0.080 RESID 15 (E): N 117.495 117.495 118.251 -0.756 RESID 15 (E): HA 4.060 4.060 4.031 0.029 RESID 15 (E): CA 60.332 60.332 59.574 0.758 RESID 15 (E): CB 29.176 29.176 28.921 0.255 RESID 15 (E): H 8.653 8.653 8.629 0.024 RESID 16 (Q): N 119.205 119.205 118.302 0.903 RESID 16 (Q): HA 3.857 3.857 4.054 -0.197 RESID 16 (Q): CA 58.948 58.948 58.396 0.552 RESID 16 (Q): CB 29.731 29.731 28.495 1.236 RESID 16 (Q): H 7.839 7.839 7.601 0.238 RESID 17 (K): N 119.027 119.027 120.648 -1.621 RESID 17 (K): HA 4.024 4.024 4.199 -0.175 RESID 17 (K): CA 61.688 61.688 59.533 2.155 RESID 17 (K): CB 32.056 32.056 32.317 -0.261 RESID 17 (K): H 8.539 8.539 7.777 0.762 RESID 18 (N): N 117.428 117.428 117.657 -0.229 RESID 18 (N): HA 4.562 4.562 4.470 0.092 RESID 18 (N): CA 56.173 56.173 56.577 -0.404 RESID 18 (N): CB 37.804 37.804 38.423 -0.619 RESID 18 (N): H 8.552 8.552 8.256 0.296 RESID 19 (E): N 123.611 123.611 120.123 3.488 RESID 19 (E): HA 4.205 4.205 3.986 0.219 RESID 19 (E): CA 59.798 59.798 59.526 0.272 RESID 19 (E): CB 29.406 29.406 29.198 0.208 RESID 19 (E): H 8.012 8.012 7.824 0.188 RESID 20 (F): N 117.357 117.357 118.218 -0.861 RESID 20 (F): HA 4.854 4.854 4.432 0.422 RESID 20 (F): CA 60.733 60.733 60.662 0.071 RESID 20 (F): CB 38.322 38.322 38.939 -0.617 RESID 20 (F): H 8.320 8.320 7.757 0.563 RESID 21 (K): N 122.064 122.064 121.401 0.663 RESID 21 (K): HA 4.025 4.025 4.146 -0.121 RESID 21 (K): CA 58.674 58.674 60.002 -1.328 RESID 21 (K): CB 31.684 31.684 32.414 -0.730 RESID 21 (K): H 8.864 8.864 8.503 0.361 RESID 22 (A): N 121.827 121.827 120.943 0.884 RESID 22 (A): HA 4.213 4.213 4.303 -0.090 RESID 22 (A): CB 17.731 17.731 18.338 -0.607 RESID 22 (A): H 8.009 8.009 7.682 0.327 RESID 23 (A): N 119.945 119.945 121.228 -1.283 RESID 23 (A): HA 4.129 4.129 4.206 -0.077 RESID 23 (A): CA 55.339 55.339 54.764 0.575 RESID 23 (A): CB 18.986 18.986 18.412 0.574 RESID 23 (A): H 8.178 8.178 7.632 0.546 RESID 24 (F): N 121.275 121.275 119.120 2.155 RESID 24 (F): HA 3.538 3.538 3.840 -0.302 RESID 24 (F): CA 62.413 62.413 61.444 0.969 RESID 24 (F): CB 39.741 39.741 39.103 0.638 RESID 24 (F): H 8.925 8.925 8.375 0.550 RESID 25 (D): N 117.407 117.407 118.450 -1.043 RESID 25 (D): HA 4.264 4.264 4.323 -0.059 RESID 25 (D): CA 57.014 57.014 58.038 -1.024 RESID 25 (D): CB 39.897 39.897 40.952 -1.055 RESID 25 (D): H 8.714 8.714 8.034 0.680 RESID 26 (I): N 119.320 119.320 118.502 0.818 RESID 26 (I): HA 3.817 3.817 3.788 0.029 RESID 26 (I): CA 63.414 63.414 63.739 -0.325 RESID 26 (I): CB 37.442 37.442 38.147 -0.705 RESID 26 (I): H 7.337 7.337 7.183 0.154 RESID 27 (F): N 123.734 123.734 119.458 4.276 RESID 27 (F): CA 60.576 60.576 61.566 -0.990 RESID 27 (F): CB 40.618 40.618 38.833 1.785 RESID 27 (F): H 8.139 8.139 8.297 -0.158 RESID 28 (V): N 105.007 105.007 113.702 -8.695 RESID 28 (V): HA 4.083 4.083 3.873 0.210 RESID 28 (V): CA 61.156 61.156 61.000 0.156 RESID 28 (V): CB 31.392 31.392 29.140 2.252 RESID 28 (V): H 7.505 7.505 7.544 -0.039 RESID 29 (L): N 126.175 126.175 118.805 7.370 RESID 29 (L): HA 4.095 4.095 4.082 0.013 RESID 29 (L): CA 57.496 57.496 56.338 1.158 RESID 29 (L): CB 41.575 41.575 41.230 0.345 RESID 29 (L): H 7.274 7.274 7.255 0.019 RESID 30 (G): N 113.173 113.173 109.019 4.154 RESID 30 (G): CA 45.540 45.540 45.224 0.316 RESID 30 (G): H 8.950 8.950 8.555 0.395 RESID 31 (A): N 124.109 124.109 123.657 0.452 RESID 31 (A): HA 4.457 4.457 4.599 -0.142 RESID 31 (A): CA 52.228 52.228 50.756 1.472 RESID 31 (A): CB 19.922 19.922 19.256 0.666 RESID 31 (A): H 8.131 8.131 7.918 0.213 RESID 32 (E): N 124.956 124.956 123.803 1.153 RESID 32 (E): HA 4.100 4.100 4.009 0.091 RESID 32 (E): CA 59.093 59.093 58.469 0.624 RESID 32 (E): CB 29.886 29.886 29.622 0.264 RESID 32 (E): H 9.204 9.204 8.780 0.424 RESID 33 (D): N 115.544 115.544 117.338 -1.794 RESID 33 (D): HA 4.765 4.765 4.493 0.272 RESID 33 (D): CA 53.071 53.071 54.499 -1.428 RESID 33 (D): CB 41.383 41.383 41.023 0.360 RESID 33 (D): H 8.156 8.156 7.990 0.166 RESID 34 (G): N 105.580 105.580 106.059 -0.479 RESID 34 (G): CA 46.739 46.739 45.259 1.480 RESID 34 (G): H 7.582 7.582 7.625 -0.043 RESID 35 (S): N 113.292 113.292 114.696 -1.404 RESID 35 (S): HA 4.960 4.960 4.607 0.353 RESID 35 (S): CA 57.390 57.390 57.376 0.014 RESID 35 (S): CB 66.240 66.240 65.046 1.194 RESID 35 (S): H 7.584 7.584 7.625 -0.041 RESID 36 (I): N 119.513 119.513 123.839 -4.326 RESID 36 (I): HA 3.763 3.763 4.250 -0.487 RESID 36 (I): CA 63.288 63.288 60.785 2.503 RESID 36 (I): CB 39.605 39.605 38.175 1.430 RESID 36 (I): H 9.028 9.028 8.674 0.354 RESID 37 (S): N 126.146 126.146 122.246 3.900 RESID 37 (S): HA 5.198 5.198 4.688 0.510 RESID 37 (S): CA 57.010 57.010 57.632 -0.622 RESID 37 (S): CB 67.563 67.563 64.936 2.627 RESID 37 (S): H 9.571 9.571 8.549 1.022 RESID 38 (T): N 111.059 111.059 113.465 -2.406 RESID 38 (T): HA 4.514 4.514 4.092 0.422 RESID 38 (T): CA 66.653 66.653 65.600 1.053 RESID 38 (T): CB 68.362 68.362 68.670 -0.308 RESID 38 (T): H 8.794 8.794 8.670 0.124 RESID 39 (K): N 123.369 123.369 120.431 2.938 RESID 39 (K): HA 4.056 4.056 4.004 0.052 RESID 39 (K): CA 59.766 59.766 59.812 -0.046 RESID 39 (K): CB 32.203 32.203 32.080 0.123 RESID 39 (K): H 8.044 8.044 8.182 -0.138 RESID 40 (E): N 119.970 119.970 119.973 -0.003 RESID 40 (E): HA 4.174 4.174 4.035 0.139 RESID 40 (E): CA 61.272 61.272 59.173 2.099 RESID 40 (E): CB 30.192 30.192 29.243 0.949 RESID 40 (E): H 7.714 7.714 7.590 0.124 RESID 41 (L): N 119.088 119.088 120.253 -1.165 RESID 41 (L): HA 4.249 4.249 4.067 0.182 RESID 41 (L): CA 57.871 57.871 57.666 0.205 RESID 41 (L): CB 42.236 42.236 41.905 0.331 RESID 41 (L): H 8.375 8.375 7.763 0.612 RESID 42 (G): N 106.311 106.311 107.178 -0.867 RESID 42 (G): CA 48.231 48.231 47.253 0.978 RESID 42 (G): H 8.581 8.581 8.485 0.096 RESID 43 (K): N 120.717 120.717 122.579 -1.862 RESID 43 (K): HA 3.971 3.971 4.059 -0.088 RESID 43 (K): CA 60.040 60.040 58.889 1.151 RESID 43 (K): CB 32.393 32.393 32.104 0.289 RESID 43 (K): H 7.293 7.293 7.670 -0.377 RESID 44 (V): N 119.884 119.884 120.293 -0.409 RESID 44 (V): HA 3.641 3.641 3.666 -0.025 RESID 44 (V): CA 66.444 66.444 66.376 0.068 RESID 44 (V): CB 32.056 32.056 31.475 0.581 RESID 44 (V): H 7.560 7.560 7.522 0.038 RESID 45 (M): N 117.256 117.256 118.326 -1.070 RESID 45 (M): HA 4.179 4.179 4.098 0.081 RESID 45 (M): CA 57.934 57.934 59.429 -1.495 RESID 45 (M): CB 31.407 31.407 32.392 -0.984 RESID 45 (M): H 8.575 8.575 8.135 0.440 RESID 46 (R): N 118.652 118.652 120.008 -1.356 RESID 46 (R): HA 4.594 4.594 4.221 0.373 RESID 46 (R): CA 59.423 59.423 59.455 -0.032 RESID 46 (R): CB 29.860 29.860 30.239 -0.379 RESID 46 (R): H 8.080 8.080 8.267 -0.187 RESID 47 (M): N 122.632 122.632 118.069 4.563 RESID 47 (M): HA 4.179 4.179 4.151 0.028 RESID 47 (M): CA 59.178 59.178 58.552 0.626 RESID 47 (M): CB 32.669 32.669 32.637 0.032 RESID 47 (M): H 7.864 7.864 7.697 0.167 RESID 48 (L): N 117.884 117.884 116.729 1.155 RESID 48 (L): HA 4.362 4.362 4.028 0.334 RESID 48 (L): CA 54.538 54.538 56.596 -2.058 RESID 48 (L): CB 41.818 41.818 42.164 -0.346 RESID 48 (L): H 7.485 7.485 7.521 -0.036 RESID 49 (G): N 107.912 107.912 104.026 3.886 RESID 49 (G): CA 45.963 45.963 44.651 1.312 RESID 49 (G): H 7.884 7.884 7.563 0.321 RESID 50 (Q): N 117.606 117.606 118.440 -0.834 RESID 50 (Q): HA 4.501 4.501 4.664 -0.163 RESID 50 (Q): CA 53.392 53.392 54.013 -0.621 RESID 50 (Q): CB 30.773 30.773 30.770 0.003 RESID 50 (Q): H 8.096 8.096 7.680 0.416 RESID 51 (N): N 116.663 116.663 118.446 -1.783 RESID 51 (N): HA 5.122 5.122 5.157 -0.035 RESID 51 (N): CA 51.230 51.230 50.915 0.315 RESID 51 (N): CB 39.146 39.146 38.426 0.720 RESID 51 (N): H 8.693 8.693 8.623 0.070 RESID 52 (P): HA 4.689 4.689 4.641 0.048 RESID 53 (T): N 113.865 113.865 116.556 -2.691 RESID 53 (T): H 8.985 8.985 7.846 1.139 RESID 54 (P): HA 4.186 4.186 4.181 0.005 RESID 54 (P): CA 66.262 66.262 65.439 0.823 RESID 54 (P): CB 31.890 31.890 31.968 -0.078 RESID 55 (E): N 117.475 117.475 117.364 0.111 RESID 55 (E): HA 4.044 4.044 3.969 0.075 RESID 55 (E): CA 60.615 60.615 59.841 0.774 RESID 55 (E): CB 28.735 28.735 29.228 -0.493 RESID 55 (E): H 8.785 8.785 8.814 -0.029 RESID 56 (E): N 121.699 121.699 119.511 2.188 RESID 56 (E): HA 4.024 4.024 4.107 -0.083 RESID 56 (E): CA 59.255 59.255 58.905 0.350 RESID 56 (E): CB 30.096 30.096 29.164 0.932 RESID 56 (E): H 7.815 7.815 7.659 0.156 RESID 57 (L): N 118.421 118.421 121.404 -2.983 RESID 57 (L): HA 4.013 4.013 3.890 0.123 RESID 57 (L): CA 56.562 56.562 58.615 -2.053 RESID 57 (L): CB 42.732 42.732 41.860 0.872 RESID 57 (L): H 8.246 8.246 8.950 -0.704 RESID 58 (Q): N 118.349 118.349 118.594 -0.245 RESID 58 (Q): HA 3.697 3.697 3.947 -0.250 RESID 58 (Q): CA 58.337 58.337 59.183 -0.846 RESID 58 (Q): CB 28.568 28.568 28.357 0.211 RESID 58 (Q): H 8.003 8.003 8.071 -0.068 RESID 59 (E): N 119.049 119.049 120.474 -1.425 RESID 59 (E): HA 4.097 4.097 4.103 -0.006 RESID 59 (E): CA 59.641 59.641 59.097 0.544 RESID 59 (E): CB 29.621 29.621 29.204 0.417 RESID 59 (E): H 7.979 7.979 7.904 0.075 RESID 60 (M): N 117.492 117.492 119.902 -2.410 RESID 60 (M): HA 4.083 4.083 4.205 -0.122 RESID 60 (M): CA 59.764 59.764 57.902 1.862 RESID 60 (M): CB 34.533 34.533 32.493 2.040 RESID 60 (M): H 7.776 7.776 8.336 -0.560 RESID 61 (I): N 118.035 118.035 119.985 -1.950 RESID 61 (I): HA 3.717 3.717 3.557 0.160 RESID 61 (I): CA 63.113 63.113 65.707 -2.594 RESID 61 (I): CB 36.290 36.290 37.414 -1.124 RESID 61 (I): H 7.564 7.564 8.555 -0.991 RESID 62 (D): N 119.355 119.355 120.294 -0.939 RESID 62 (D): HA 4.347 4.347 4.304 0.043 RESID 62 (D): CA 57.676 57.676 57.264 0.412 RESID 62 (D): CB 40.352 40.352 40.497 -0.145 RESID 62 (D): H 8.801 8.801 8.194 0.607 RESID 63 (E): N 116.439 116.439 118.228 -1.789 RESID 63 (E): HA 4.063 4.063 4.101 -0.038 RESID 63 (E): CA 58.821 58.821 58.705 0.116 RESID 63 (E): CB 30.124 30.124 30.065 0.059 RESID 63 (E): H 7.702 7.702 7.739 -0.037 RESID 64 (V): N 112.796 112.796 116.933 -4.137 RESID 64 (V): HA 4.194 4.194 3.895 0.299 RESID 64 (V): CA 61.611 61.611 63.540 -1.929 RESID 64 (V): CB 32.664 32.664 31.940 0.724 RESID 64 (V): H 7.151 7.151 7.445 -0.294 RESID 65 (D): N 121.138 121.138 119.405 1.733 RESID 65 (D): HA 4.510 4.510 4.677 -0.167 RESID 65 (D): CA 53.565 53.565 55.802 -2.237 RESID 65 (D): CB 41.017 41.017 40.601 0.416 RESID 65 (D): H 7.866 7.866 8.058 -0.192 RESID 66 (E): N 128.324 128.324 126.690 1.634 RESID 66 (E): HA 4.194 4.194 4.182 0.012 RESID 66 (E): CA 58.452 58.452 58.235 0.217 RESID 66 (E): CB 31.113 31.113 30.653 0.460 RESID 66 (E): H 8.187 8.187 9.149 -0.962 RESID 67 (D): N 114.662 114.662 116.481 -1.819 RESID 67 (D): HA 4.690 4.690 4.610 0.080 RESID 67 (D): CA 52.760 52.760 53.364 -0.604 RESID 67 (D): CB 40.354 40.354 40.720 -0.366 RESID 67 (D): H 8.111 8.111 8.379 -0.268 RESID 68 (G): N 109.084 109.084 108.117 0.967 RESID 68 (G): CA 47.136 47.136 45.979 1.157 RESID 68 (G): H 7.771 7.771 8.053 -0.282 RESID 69 (S): N 117.283 117.283 116.695 0.588 RESID 69 (S): HA 4.217 4.217 4.217 -0.000 RESID 69 (S): CA 60.270 60.270 59.114 1.157 RESID 69 (S): CB 64.648 64.648 63.995 0.653 RESID 69 (S): H 8.632 8.632 8.752 -0.120 RESID 70 (G): N 116.242 116.242 109.870 6.372 RESID 70 (G): CA 45.488 45.488 45.319 0.169 RESID 70 (G): H 10.710 10.710 9.249 1.461 RESID 71 (T): N 106.843 106.843 111.366 -4.523 RESID 71 (T): HA 4.941 4.941 4.644 0.297 RESID 71 (T): CA 58.422 58.422 59.541 -1.119 RESID 71 (T): CB 73.822 73.822 72.540 1.282 RESID 71 (T): H 7.551 7.551 7.520 0.031 RESID 72 (V): N 127.231 127.231 118.752 8.479 RESID 72 (V): HA 5.074 5.074 4.609 0.465 RESID 72 (V): CA 61.797 61.797 61.206 0.591 RESID 72 (V): CB 33.925 33.925 31.144 2.781 RESID 72 (V): H 9.690 9.690 8.564 1.126 RESID 73 (D): N 129.232 129.232 128.231 1.001 RESID 73 (D): HA 5.092 5.092 4.706 0.386 RESID 73 (D): CA 52.381 52.381 53.901 -1.520 RESID 73 (D): CB 42.040 42.040 43.405 -1.365 RESID 73 (D): H 8.828 8.828 8.133 0.695 RESID 74 (F): N 118.313 118.313 119.504 -1.191 RESID 74 (F): HA 3.281 3.281 3.893 -0.612 RESID 74 (F): CA 61.369 61.369 62.599 -1.230 RESID 74 (F): CB 38.590 38.590 38.374 0.216 RESID 74 (F): H 8.496 8.496 8.667 -0.171 RESID 75 (D): N 117.592 117.592 117.959 -0.367 RESID 75 (D): HA 3.924 3.924 4.455 -0.531 RESID 75 (D): CA 57.857 57.857 57.242 0.615 RESID 75 (D): CB 39.984 39.984 38.817 1.167 RESID 75 (D): H 7.708 7.708 8.760 -1.052 RESID 76 (E): N 120.100 120.100 119.980 0.120 RESID 76 (E): HA 3.919 3.919 4.017 -0.098 RESID 76 (E): CA 58.410 58.410 59.009 -0.599 RESID 76 (E): CB 30.227 30.227 29.300 0.927 RESID 76 (E): H 8.267 8.267 8.334 -0.067 RESID 77 (F): N 122.101 122.101 121.168 0.933 RESID 77 (F): HA 3.691 3.691 4.147 -0.456 RESID 77 (F): CA 60.916 60.916 60.560 0.356 RESID 77 (F): CB 40.070 40.070 38.963 1.107 RESID 77 (F): H 8.760 8.760 8.662 0.098 RESID 78 (L): N 120.110 120.110 119.851 0.259 RESID 78 (L): HA 3.227 3.227 3.225 0.002 RESID 78 (L): CA 58.115 58.115 58.318 -0.203 RESID 78 (L): CB 41.610 41.610 41.677 -0.067 RESID 78 (L): H 8.404 8.404 7.559 0.845 RESID 79 (V): N 116.259 116.259 118.714 -2.455 RESID 79 (V): HA 3.207 3.207 3.510 -0.303 RESID 79 (V): CA 66.629 66.629 66.749 -0.120 RESID 79 (V): CB 31.437 31.437 31.215 0.222 RESID 79 (V): H 7.132 7.132 7.629 -0.497 RESID 80 (M): N 118.429 118.429 119.438 -1.009 RESID 80 (M): HA 3.810 3.810 4.081 -0.271 RESID 80 (M): CA 57.828 57.828 57.634 0.194 RESID 80 (M): CB 31.114 31.114 32.340 -1.226 RESID 80 (M): H 7.191 7.191 7.617 -0.426 RESID 81 (M): H 8.104 8.104 7.318 0.786 RESID 86 (K): N 118.058 118.058 121.915 -3.857 RESID 86 (K): HA 4.300 4.300 3.906 0.394 RESID 86 (K): CA 57.398 57.398 59.603 -2.205 RESID 86 (K): CB 32.846 32.846 32.676 0.170 RESID 86 (K): H 7.750 7.750 8.303 -0.553 RESID 87 (D): N 120.199 120.199 118.264 1.935 RESID 87 (D): HA 4.658 4.658 4.405 0.253 RESID 87 (D): CA 55.117 55.117 56.942 -1.825 RESID 87 (D): CB 41.376 41.376 40.440 0.936 RESID 87 (D): H 8.102 8.102 7.750 0.352 RESID 88 (D): N 121.497 121.497 118.619 2.878 RESID 88 (D): HA 4.690 4.690 4.369 0.321 RESID 88 (D): CA 54.666 54.666 56.738 -2.072 RESID 88 (D): CB 41.157 41.157 40.911 0.246 RESID 88 (D): H 8.363 8.363 8.265 0.098 RESID 89 (S): N 115.602 115.602 114.240 1.362 RESID 89 (S): HA 4.347 4.347 4.214 0.133 RESID 89 (S): CA 59.571 59.571 61.390 -1.819 RESID 89 (S): CB 63.999 63.999 63.177 0.822 RESID 89 (S): H 8.251 8.251 7.793 0.458 RESID 90 (E): N 121.265 121.265 118.127 3.138 RESID 90 (E): HA 4.230 4.230 4.198 0.032 RESID 90 (E): CA 57.052 57.052 57.065 -0.013 RESID 90 (E): CB 29.810 29.810 29.949 -0.139 RESID 90 (E): H 8.331 8.331 7.765 0.566 RESID 91 (N): N 118.544 118.544 116.011 2.533 RESID 91 (N): HA 4.655 4.655 4.225 0.430 RESID 91 (N): CA 53.461 53.461 53.304 0.157 RESID 91 (N): CB 39.208 39.208 37.138 2.070 RESID 91 (N): H 8.131 8.131 7.793 0.338 RESID 95 (Q): HA 3.993 3.993 4.541 -0.548 RESID 95 (Q): CA 56.411 56.411 55.282 1.129 RESID 95 (Q): CB 29.282 29.282 28.383 0.899 RESID 96 (G): N 109.372 109.372 109.565 -0.193 RESID 96 (G): CA 45.688 45.688 45.208 0.480 RESID 96 (G): H 8.110 8.110 8.007 0.103 RESID 97 (R): N 120.154 120.154 122.529 -2.375 RESID 97 (R): HA 4.467 4.467 4.189 0.278 RESID 97 (R): CA 55.566 55.566 56.637 -1.071 RESID 97 (R): CB 31.505 31.505 31.022 0.483 RESID 97 (R): H 7.966 7.966 7.909 0.057 RESID 99 (V): HA 4.142 4.142 4.353 -0.211 RESID 99 (V): CA 62.039 62.039 60.655 1.384 RESID 99 (V): CB 30.875 30.875 33.069 -2.194 RESID 100 (R): N 125.661 125.661 125.052 0.609 RESID 100 (R): HA 4.501 4.501 4.175 0.326 RESID 100 (R): CA 55.557 55.557 57.894 -2.337 RESID 100 (R): H 8.379 8.379 8.471 -0.092 RESID 102 (S): HA 4.356 4.356 4.621 -0.265 RESID 102 (S): CA 57.361 57.361 57.208 0.153 RESID 102 (S): CB 65.237 65.237 65.483 -0.246 RESID 103 (A): N 125.468 125.468 124.009 1.459 RESID 103 (A): HA 4.011 4.011 4.109 -0.098 RESID 103 (A): CA 55.985 55.985 55.114 0.871 RESID 103 (A): CB 18.593 18.593 17.891 0.702 RESID 103 (A): H 9.148 9.148 8.835 0.313 RESID 104 (D): N 115.217 115.217 118.529 -3.312 RESID 104 (D): HA 4.308 4.308 4.417 -0.109 RESID 104 (D): CA 57.307 57.307 56.663 0.644 RESID 104 (D): CB 40.978 40.978 40.495 0.484 RESID 104 (D): H 8.517 8.517 8.482 0.035 RESID 105 (A): N 122.884 122.884 123.225 -0.341 RESID 105 (A): HA 4.080 4.080 4.047 0.033 RESID 105 (A): CA 55.104 55.104 54.929 0.174 RESID 105 (A): CB 18.337 18.337 18.561 -0.224 RESID 105 (A): H 7.953 7.953 7.779 0.174 RESID 106 (M): N 118.710 118.710 118.984 -0.274 RESID 106 (M): HA 3.987 3.987 4.131 -0.144 RESID 106 (M): CA 59.704 59.704 58.439 1.265 RESID 106 (M): CB 33.450 33.450 32.240 1.210 RESID 106 (M): H 8.186 8.186 8.047 0.139 RESID 107 (M): N 116.864 116.864 118.184 -1.320 RESID 107 (M): HA 4.446 4.446 4.066 0.380 RESID 107 (M): CA 57.649 57.649 59.487 -1.838 RESID 107 (M): CB 31.359 31.359 32.200 -0.841 RESID 107 (M): H 8.483 8.483 7.851 0.632 RESID 108 (Q): N 117.959 117.959 119.592 -1.633 RESID 108 (Q): HA 4.009 4.009 3.937 0.072 RESID 108 (Q): CA 58.986 58.986 59.199 -0.213 RESID 108 (Q): CB 28.520 28.520 28.834 -0.314 RESID 108 (Q): H 8.359 8.359 8.141 0.218 RESID 109 (A): N 121.657 121.657 122.287 -0.630 RESID 109 (A): HA 4.139 4.139 4.092 0.047 RESID 109 (A): CA 54.765 54.765 54.781 -0.016 RESID 109 (A): CB 18.439 18.439 18.378 0.061 RESID 109 (A): H 7.855 7.855 8.108 -0.253 RESID 110 (L): N 116.183 116.183 119.015 -2.832 RESID 110 (L): HA 4.125 4.125 3.994 0.131 RESID 110 (L): CA 57.432 57.432 57.666 -0.234 RESID 110 (L): CB 42.632 42.632 42.132 0.500 RESID 110 (L): H 7.933 7.933 8.048 -0.115 RESID 111 (L): CA 55.610 55.610 55.989 -0.379 RESID 111 (L): CB 42.892 42.892 42.853 0.039 RESID 112 (G): N 109.198 109.198 106.243 2.955 RESID 112 (G): CA 46.067 46.067 44.666 1.401 RESID 112 (G): H 7.928 7.928 7.639 0.289 RESID 113 (A): N 124.374 124.374 124.412 -0.038 RESID 113 (A): HA 4.263 4.263 4.749 -0.486 RESID 113 (A): CA 53.404 53.404 51.116 2.288 RESID 113 (A): CB 18.713 18.713 20.068 -1.355 RESID 113 (A): H 8.211 8.211 8.358 -0.147 RESID 114 (R): N 117.947 117.947 121.412 -3.465 RESID 114 (R): HA 4.247 4.247 3.947 0.300 RESID 114 (R): CA 56.568 56.568 56.652 -0.084 RESID 114 (R): CB 30.389 30.389 29.803 0.586 RESID 114 (R): H 7.974 7.974 8.687 -0.713 RESID 115 (A): N 123.079 123.079 125.100 -2.021 RESID 115 (A): HA 4.216 4.216 4.597 -0.381 RESID 115 (A): CA 52.783 52.783 51.734 1.048 RESID 115 (A): CB 18.915 18.915 19.004 -0.089 RESID 115 (A): H 7.969 7.969 8.346 -0.377 RESID 116 (K): N 120.562 120.562 123.327 -2.765 RESID 116 (K): HA 4.239 4.239 4.539 -0.300 RESID 116 (K): CA 57.421 57.421 55.944 1.477 RESID 116 (K): CB 33.373 33.373 35.421 -2.048 RESID 116 (K): H 8.310 8.310 8.153 0.157 RESID 117 (E): N 121.115 121.115 123.591 -2.476 RESID 117 (E): HA 4.259 4.259 4.579 -0.320 RESID 117 (E): CA 57.347 57.347 56.090 1.257 RESID 117 (E): CB 30.037 30.037 30.320 -0.283 RESID 117 (E): H 8.646 8.646 8.889 -0.243 RESID 118 (S): N 115.616 115.616 120.493 -4.877 RESID 118 (S): HA 4.322 4.322 4.111 0.211 RESID 118 (S): CA 59.082 59.082 60.508 -1.426 RESID 118 (S): CB 63.624 63.624 63.448 0.176 RESID 118 (S): H 8.346 8.346 8.957 -0.611 RESID 119 (L): N 122.984 122.984 119.040 3.944 RESID 119 (L): HA 4.308 4.308 4.037 0.271 RESID 119 (L): CA 55.503 55.503 56.480 -0.977 RESID 119 (L): CB 42.261 42.261 42.027 0.234 RESID 119 (L): H 7.970 7.970 7.766 0.203 RESID 120 (D): N 120.516 120.516 116.039 4.477 RESID 120 (D): HA 4.610 4.610 4.732 -0.122 RESID 120 (D): CA 54.452 54.452 53.353 1.099 RESID 120 (D): CB 41.020 41.020 42.989 -1.969 RESID 120 (D): H 8.149 8.149 7.581 0.568 RESID 121 (L): N 122.598 122.598 116.657 5.941 RESID 121 (L): HA 4.275 4.275 4.665 -0.390 RESID 121 (L): CA 56.021 56.021 54.941 1.080 RESID 121 (L): CB 42.054 42.054 42.218 -0.164 RESID 121 (L): H 8.111 8.111 8.103 0.008 RESID 122 (R): N 119.425 119.425 121.168 -1.743 RESID 122 (R): HA 4.247 4.247 4.178 0.069 RESID 122 (R): CA 56.615 56.615 57.436 -0.821 RESID 122 (R): CB 30.436 30.436 30.473 -0.037 RESID 122 (R): H 8.131 8.131 8.173 -0.042 RESID 123 (A): CA 53.144 53.144 52.262 0.882 RESID 123 (A): CB 19.123 19.123 19.482 -0.359 RESID 124 (H): N 117.075 117.075 117.158 -0.083 RESID 124 (H): CA 56.097 56.097 56.152 -0.055 RESID 124 (H): CB 30.425 30.425 29.788 0.637 RESID 124 (H): H 8.185 8.185 8.321 -0.136 RESID 125 (L): HA 4.354 4.354 3.837 0.517 RESID 125 (L): CA 55.257 55.257 55.114 0.143 RESID 125 (L): CB 42.301 42.301 42.250 0.051 N HA C CA CB H RESID -7 (G): -0.707 ----- ----- -0.372 ----- -0.050 RESID 0 (D): 1.843 0.166 ----- 0.415 0.793 -0.188 RESID 1 (M): 0.192 0.270 ----- -2.217 0.316 0.332 RESID 2 (D): 1.853 0.142 ----- -2.256 0.591 ----- RESID 3 (D): -0.807 0.027 ----- -0.636 0.331 -0.107 RESID 4 (I): 0.342 0.214 ----- -1.244 -0.213 0.280 RESID 5 (Y): -0.055 0.367 ----- -1.903 -0.671 -0.326 RESID 6 (K): 1.299 0.251 ----- -0.053 0.147 -0.463 RESID 7 (A): -0.701 0.066 ----- -0.254 0.061 -0.026 RESID 8 (A): -1.789 0.206 ----- -0.281 0.446 -0.297 RESID 9 (V): 0.698 0.053 ----- 0.623 0.067 0.426 RESID 10 (E): -0.178 0.123 ----- -0.354 -0.004 0.156 RESID 11 (Q): -1.302 0.099 ----- -1.034 -0.332 -0.329 RESID 12 (L): -1.142 0.307 ----- -0.174 1.050 -0.814 RESID 13 (T): 2.593 -0.064 ----- 1.012 0.311 1.140 RESID 14 (E): 0.682 -0.023 ----- -0.358 -0.282 0.080 RESID 15 (E): -0.756 0.029 ----- 0.758 0.255 0.024 RESID 16 (Q): 0.903 -0.197 ----- 0.552 1.236 0.238 RESID 17 (K): -1.621 -0.175 ----- 2.155 -0.261 0.762 RESID 18 (N): -0.229 0.092 ----- -0.404 -0.619 0.296 RESID 19 (E): 3.488 0.219 ----- 0.272 0.208 0.188 RESID 20 (F): -0.861 0.422 ----- 0.071 -0.617 0.563 RESID 21 (K): 0.663 -0.121 ----- -1.328 -0.730 0.361 RESID 22 (A): 0.884 -0.090 ----- ----- -0.607 0.327 RESID 23 (A): -1.283 -0.077 ----- 0.575 0.574 0.546 RESID 24 (F): 2.155 -0.302 ----- 0.969 0.638 0.550 RESID 25 (D): -1.043 -0.059 ----- -1.024 -1.055 0.680 RESID 26 (I): 0.818 0.029 ----- -0.325 -0.705 0.154 RESID 27 (F): 4.276 ----- ----- -0.990 1.785 -0.158 RESID 28 (V): -8.695 0.210 ----- 0.156 2.252 -0.039 RESID 29 (L): 7.370 0.013 ----- 1.158 0.345 0.019 RESID 30 (G): 4.154 ----- ----- 0.316 ----- 0.395 RESID 31 (A): 0.452 -0.142 ----- 1.472 0.666 0.213 RESID 32 (E): 1.153 0.091 ----- 0.624 0.264 0.424 RESID 33 (D): -1.794 0.272 ----- -1.428 0.360 0.166 RESID 34 (G): -0.479 ----- ----- 1.480 ----- -0.043 RESID 35 (S): -1.404 0.353 ----- 0.014 1.194 -0.041 RESID 36 (I): -4.326 -0.487 ----- 2.503 1.430 0.354 RESID 37 (S): 3.900 0.510 ----- -0.622 2.627 1.022 RESID 38 (T): -2.406 0.422 ----- 1.053 -0.308 0.124 RESID 39 (K): 2.938 0.052 ----- -0.046 0.123 -0.138 RESID 40 (E): -0.003 0.139 ----- 2.099 0.949 0.124 RESID 41 (L): -1.165 0.182 ----- 0.205 0.331 0.612 RESID 42 (G): -0.867 ----- ----- 0.978 ----- 0.096 RESID 43 (K): -1.862 -0.088 ----- 1.151 0.289 -0.377 RESID 44 (V): -0.409 -0.025 ----- 0.068 0.581 0.038 RESID 45 (M): -1.070 0.081 ----- -1.495 -0.984 0.440 RESID 46 (R): -1.356 0.373 ----- -0.032 -0.379 -0.187 RESID 47 (M): 4.563 0.028 ----- 0.626 0.032 0.167 RESID 48 (L): 1.155 0.334 ----- -2.058 -0.346 -0.036 RESID 49 (G): 3.886 ----- ----- 1.312 ----- 0.321 RESID 50 (Q): -0.834 -0.163 ----- -0.621 0.003 0.416 RESID 51 (N): -1.783 -0.035 ----- 0.315 0.720 0.070 RESID 52 (P): ----- 0.048 ----- ----- ----- ----- RESID 53 (T): -2.691 ----- ----- ----- ----- 1.139 RESID 54 (P): ----- 0.005 ----- 0.823 -0.078 ----- RESID 55 (E): 0.111 0.075 ----- 0.774 -0.493 -0.029 RESID 56 (E): 2.188 -0.083 ----- 0.350 0.932 0.156 RESID 57 (L): -2.983 0.123 ----- -2.053 0.872 -0.704 RESID 58 (Q): -0.245 -0.250 ----- -0.846 0.211 -0.068 RESID 59 (E): -1.425 -0.006 ----- 0.544 0.417 0.075 RESID 60 (M): -2.410 -0.122 ----- 1.862 2.040 -0.560 RESID 61 (I): -1.950 0.160 ----- -2.594 -1.124 -0.991 RESID 62 (D): -0.939 0.043 ----- 0.412 -0.145 0.607 RESID 63 (E): -1.789 -0.038 ----- 0.116 0.059 -0.037 RESID 64 (V): -4.137 0.299 ----- -1.929 0.724 -0.294 RESID 65 (D): 1.733 -0.167 ----- -2.237 0.416 -0.192 RESID 66 (E): 1.634 0.012 ----- 0.217 0.460 -0.962 RESID 67 (D): -1.819 0.080 ----- -0.604 -0.366 -0.268 RESID 68 (G): 0.967 ----- ----- 1.157 ----- -0.282 RESID 69 (S): 0.588 -0.000 ----- 1.157 0.653 -0.120 RESID 70 (G): 6.372 ----- ----- 0.169 ----- 1.461 RESID 71 (T): -4.523 0.297 ----- -1.119 1.282 0.031 RESID 72 (V): 8.479 0.465 ----- 0.591 2.781 1.126 RESID 73 (D): 1.001 0.386 ----- -1.520 -1.365 0.695 RESID 74 (F): -1.191 -0.612 ----- -1.230 0.216 -0.171 RESID 75 (D): -0.367 -0.531 ----- 0.615 1.167 -1.052 RESID 76 (E): 0.120 -0.098 ----- -0.599 0.927 -0.067 RESID 77 (F): 0.933 -0.456 ----- 0.356 1.107 0.098 RESID 78 (L): 0.259 0.002 ----- -0.203 -0.067 0.845 RESID 79 (V): -2.455 -0.303 ----- -0.120 0.222 -0.497 RESID 80 (M): -1.009 -0.271 ----- 0.194 -1.226 -0.426 RESID 81 (M): ----- ----- ----- ----- ----- 0.786 RESID 86 (K): -3.857 0.394 ----- -2.205 0.170 -0.553 RESID 87 (D): 1.935 0.253 ----- -1.825 0.936 0.352 RESID 88 (D): 2.878 0.321 ----- -2.072 0.246 0.098 RESID 89 (S): 1.362 0.133 ----- -1.819 0.822 0.458 RESID 90 (E): 3.138 0.032 ----- -0.013 -0.139 0.566 RESID 91 (N): 2.533 0.430 ----- 0.157 2.070 0.338 RESID 95 (Q): ----- -0.548 ----- 1.129 0.899 ----- RESID 96 (G): -0.193 ----- ----- 0.480 ----- 0.103 RESID 97 (R): -2.375 0.278 ----- -1.071 0.483 0.057 RESID 99 (V): ----- -0.211 ----- 1.384 -2.194 ----- RESID 100 (R): 0.609 0.326 ----- -2.337 ----- -0.092 RESID 102 (S): ----- -0.265 ----- 0.153 -0.246 ----- RESID 103 (A): 1.459 -0.098 ----- 0.871 0.702 0.313 RESID 104 (D): -3.312 -0.109 ----- 0.644 0.484 0.035 RESID 105 (A): -0.341 0.033 ----- 0.174 -0.224 0.174 RESID 106 (M): -0.274 -0.144 ----- 1.265 1.210 0.139 RESID 107 (M): -1.320 0.380 ----- -1.838 -0.841 0.632 RESID 108 (Q): -1.633 0.072 ----- -0.213 -0.314 0.218 RESID 109 (A): -0.630 0.047 ----- -0.016 0.061 -0.253 RESID 110 (L): -2.832 0.131 ----- -0.234 0.500 -0.115 RESID 111 (L): ----- ----- ----- -0.379 0.039 ----- RESID 112 (G): 2.955 ----- ----- 1.401 ----- 0.289 RESID 113 (A): -0.038 -0.486 ----- 2.288 -1.355 -0.147 RESID 114 (R): -3.465 0.300 ----- -0.084 0.586 -0.713 RESID 115 (A): -2.021 -0.381 ----- 1.048 -0.089 -0.377 RESID 116 (K): -2.765 -0.300 ----- 1.477 -2.048 0.157 RESID 117 (E): -2.476 -0.320 ----- 1.257 -0.283 -0.243 RESID 118 (S): -4.877 0.211 ----- -1.426 0.176 -0.611 RESID 119 (L): 3.944 0.271 ----- -0.977 0.234 0.203 RESID 120 (D): 4.477 -0.122 ----- 1.099 -1.969 0.568 RESID 121 (L): 5.941 -0.390 ----- 1.080 -0.164 0.008 RESID 122 (R): -1.743 0.069 ----- -0.821 -0.037 -0.042 RESID 123 (A): ----- ----- ----- 0.882 -0.359 ----- RESID 124 (H): -0.083 ----- ----- -0.055 0.637 -0.136 RESID 125 (L): ----- 0.517 ----- 0.143 0.051 ----- DATA CS_STAT_INFO N RMS: 2.632 ppm Count: 114 Average Difference: -0.158 +/- 2.639 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 126 Average Difference: -0.063 +/- 0.249 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: 1.139 ppm Count: 120 Average Difference: 0.049 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 0.878 ppm Count: 110 Average Difference: -0.227 +/- 0.852 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 115 Average Difference: -0.093 +/- 0.441 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID -9 (H): CB 30.577 30.577 30.250 0.327 RESID -7 (G): N 108.818 108.818 110.078 -1.260 RESID -7 (G): CA 45.184 45.184 44.887 0.297 RESID -7 (G): H 8.330 8.330 8.364 -0.034 RESID 0 (D): N 115.716 115.716 117.171 -1.455 RESID 0 (D): HA 4.488 4.488 4.632 -0.144 RESID 0 (D): CA 58.683 58.683 57.887 0.796 RESID 0 (D): CB 63.996 63.996 64.575 -0.579 RESID 0 (D): H 8.155 8.155 8.288 -0.133 RESID 1 (M): N 121.815 121.815 120.500 1.315 RESID 1 (M): HA 4.450 4.450 4.892 -0.442 RESID 1 (M): CA 55.996 55.996 54.857 1.139 RESID 1 (M): CB 32.334 32.334 32.505 -0.171 RESID 1 (M): H 8.553 8.553 8.910 -0.357 RESID 2 (D): N 119.828 119.828 123.715 -3.887 RESID 2 (D): HA 4.481 4.481 4.424 0.057 RESID 2 (D): CA 56.123 56.123 58.270 -2.147 RESID 2 (D): CB 41.111 41.111 41.307 -0.196 RESID 3 (D): N 119.912 119.912 119.970 -0.058 RESID 3 (D): HA 4.476 4.476 4.401 0.075 RESID 3 (D): CA 56.220 56.220 57.218 -0.998 RESID 3 (D): CB 40.942 40.942 40.806 0.136 RESID 3 (D): H 8.098 8.098 8.630 -0.532 RESID 4 (I): N 120.617 120.617 120.025 0.592 RESID 4 (I): HA 3.847 3.847 3.596 0.251 RESID 4 (I): CA 63.837 63.837 64.571 -0.734 RESID 4 (I): CB 37.788 37.788 37.816 -0.028 RESID 4 (I): H 7.897 7.897 7.272 0.625 RESID 5 (Y): N 121.116 121.116 118.765 2.351 RESID 5 (Y): HA 4.308 4.308 4.006 0.302 RESID 5 (Y): CA 60.251 60.251 61.860 -1.609 RESID 5 (Y): CB 37.589 37.589 37.586 0.004 RESID 5 (Y): H 7.961 7.961 7.819 0.142 RESID 6 (K): N 120.005 120.005 118.573 1.432 RESID 6 (K): HA 3.923 3.923 3.910 0.013 RESID 6 (K): CA 59.544 59.544 58.979 0.565 RESID 6 (K): CB 32.355 32.355 31.878 0.477 RESID 6 (K): H 8.008 8.008 8.463 -0.455 RESID 7 (A): N 120.589 120.589 121.221 -0.632 RESID 7 (A): HA 4.154 4.154 4.112 0.042 RESID 7 (A): CA 54.517 54.517 54.855 -0.338 RESID 7 (A): CB 18.086 18.086 18.076 0.010 RESID 7 (A): H 7.816 7.816 7.714 0.102 RESID 8 (A): N 120.065 120.065 121.588 -1.523 RESID 8 (A): HA 4.154 4.154 4.012 0.142 RESID 8 (A): CA 54.698 54.698 54.914 -0.216 RESID 8 (A): CB 18.483 18.483 18.200 0.284 RESID 8 (A): H 7.622 7.622 7.755 -0.133 RESID 9 (V): N 118.101 118.101 118.756 -0.655 RESID 9 (V): HA 3.559 3.559 3.583 -0.024 RESID 9 (V): CA 66.034 66.034 65.236 0.798 RESID 9 (V): CB 31.682 31.682 31.631 0.051 RESID 9 (V): H 7.974 7.974 7.735 0.239 RESID 10 (E): N 118.217 118.217 120.153 -1.936 RESID 10 (E): HA 4.127 4.127 3.959 0.168 RESID 10 (E): CA 58.269 58.269 59.061 -0.792 RESID 10 (E): CB 29.564 29.564 29.440 0.124 RESID 10 (E): H 7.682 7.682 7.992 -0.310 RESID 11 (Q): N 114.903 114.903 116.422 -1.519 RESID 11 (Q): HA 4.323 4.323 4.210 0.113 RESID 11 (Q): CA 55.652 55.652 55.599 0.053 RESID 11 (Q): CB 29.447 29.447 28.863 0.584 RESID 11 (Q): H 7.404 7.404 7.516 -0.112 RESID 12 (L): N 120.467 120.467 118.844 1.623 RESID 12 (L): HA 4.582 4.582 4.123 0.459 RESID 12 (L): CA 54.997 54.997 55.861 -0.864 RESID 12 (L): CB 43.566 43.566 42.072 1.494 RESID 12 (L): H 7.354 7.354 7.678 -0.324 RESID 13 (T): N 113.431 113.431 107.679 5.752 RESID 13 (T): HA 4.462 4.462 4.616 -0.154 RESID 13 (T): CA 60.759 60.759 60.221 0.538 RESID 13 (T): CB 71.101 71.101 71.934 -0.834 RESID 13 (T): H 8.844 8.844 7.803 1.041 RESID 14 (E): N 121.790 121.790 123.056 -1.266 RESID 14 (E): HA 3.963 3.963 3.928 0.035 RESID 14 (E): CA 59.874 59.874 60.259 -0.385 RESID 14 (E): CB 29.318 29.318 29.339 -0.021 RESID 14 (E): H 9.013 9.013 9.053 -0.040 RESID 15 (E): N 117.495 117.495 119.427 -1.932 RESID 15 (E): HA 4.060 4.060 4.114 -0.054 RESID 15 (E): CA 60.332 60.332 59.252 1.080 RESID 15 (E): CB 29.176 29.176 29.116 0.061 RESID 15 (E): H 8.653 8.653 8.544 0.109 RESID 16 (Q): N 119.205 119.205 118.893 0.312 RESID 16 (Q): HA 3.857 3.857 4.146 -0.289 RESID 16 (Q): CA 58.948 58.948 58.898 0.050 RESID 16 (Q): CB 29.731 29.731 28.746 0.985 RESID 16 (Q): H 7.839 7.839 7.706 0.133 RESID 17 (K): N 119.027 119.027 120.021 -0.994 RESID 17 (K): HA 4.024 4.024 4.025 -0.001 RESID 17 (K): CA 61.688 61.688 59.939 1.749 RESID 17 (K): CB 32.056 32.056 32.317 -0.261 RESID 17 (K): H 8.539 8.539 8.069 0.470 RESID 18 (N): N 117.428 117.428 117.872 -0.444 RESID 18 (N): HA 4.562 4.562 4.495 0.067 RESID 18 (N): CA 56.173 56.173 56.331 -0.159 RESID 18 (N): CB 37.804 37.804 38.338 -0.534 RESID 18 (N): H 8.552 8.552 8.270 0.282 RESID 19 (E): N 123.611 123.611 120.795 2.816 RESID 19 (E): HA 4.205 4.205 4.120 0.085 RESID 19 (E): CA 59.798 59.798 59.621 0.177 RESID 19 (E): CB 29.406 29.406 29.693 -0.287 RESID 19 (E): H 8.012 8.012 7.916 0.096 RESID 20 (F): N 117.357 117.357 119.569 -2.212 RESID 20 (F): HA 4.854 4.854 4.391 0.463 RESID 20 (F): CA 60.733 60.733 61.723 -0.990 RESID 20 (F): CB 38.322 38.322 38.968 -0.646 RESID 20 (F): H 8.320 8.320 8.865 -0.545 RESID 21 (K): N 122.064 122.064 119.926 2.138 RESID 21 (K): HA 4.025 4.025 4.117 -0.092 RESID 21 (K): CA 58.674 58.674 59.709 -1.035 RESID 21 (K): CB 31.684 31.684 31.922 -0.238 RESID 21 (K): H 8.864 8.864 8.725 0.139 RESID 22 (A): N 121.827 121.827 121.330 0.497 RESID 22 (A): HA 4.213 4.213 4.167 0.046 RESID 22 (A): CB 17.731 17.731 18.143 -0.412 RESID 22 (A): H 8.009 8.009 7.922 0.087 RESID 23 (A): N 119.945 119.945 121.360 -1.415 RESID 23 (A): HA 4.129 4.129 4.145 -0.016 RESID 23 (A): CA 55.339 55.339 54.797 0.542 RESID 23 (A): CB 18.986 18.986 18.424 0.562 RESID 23 (A): H 8.178 8.178 7.932 0.246 RESID 24 (F): N 121.275 121.275 119.275 2.000 RESID 24 (F): HA 3.538 3.538 4.150 -0.612 RESID 24 (F): CA 62.413 62.413 60.750 1.663 RESID 24 (F): CB 39.741 39.741 39.591 0.150 RESID 24 (F): H 8.925 8.925 8.841 0.084 RESID 25 (D): N 117.407 117.407 120.283 -2.876 RESID 25 (D): HA 4.264 4.264 4.171 0.093 RESID 25 (D): CA 57.014 57.014 58.153 -1.139 RESID 25 (D): CB 39.897 39.897 40.969 -1.072 RESID 25 (D): H 8.714 8.714 8.391 0.323 RESID 26 (I): N 119.320 119.320 116.587 2.733 RESID 26 (I): HA 3.817 3.817 3.717 0.100 RESID 26 (I): CA 63.414 63.414 64.435 -1.021 RESID 26 (I): CB 37.442 37.442 37.594 -0.152 RESID 26 (I): H 7.337 7.337 7.598 -0.261 RESID 27 (F): N 123.734 123.734 118.270 5.464 RESID 27 (F): CA 60.576 60.576 61.264 -0.688 RESID 27 (F): CB 40.618 40.618 39.106 1.512 RESID 27 (F): H 8.139 8.139 7.413 0.726 RESID 28 (V): N 105.007 105.007 117.188 -12.181 RESID 28 (V): HA 4.083 4.083 3.639 0.444 RESID 28 (V): CA 61.156 61.156 64.340 -3.183 RESID 28 (V): CB 31.392 31.392 31.802 -0.410 RESID 28 (V): H 7.505 7.505 7.691 -0.186 RESID 29 (L): N 126.175 126.175 121.171 5.004 RESID 29 (L): HA 4.095 4.095 3.934 0.161 RESID 29 (L): CA 57.496 57.496 57.032 0.464 RESID 29 (L): CB 41.575 41.575 42.120 -0.545 RESID 29 (L): H 7.274 7.274 7.262 0.012 RESID 30 (G): N 113.173 113.173 111.143 2.030 RESID 30 (G): CA 45.540 45.540 44.700 0.840 RESID 30 (G): H 8.950 8.950 8.494 0.456 RESID 31 (A): N 124.109 124.109 123.677 0.432 RESID 31 (A): HA 4.457 4.457 4.587 -0.130 RESID 31 (A): CA 52.228 52.228 51.326 0.902 RESID 31 (A): CB 19.922 19.922 19.933 -0.011 RESID 31 (A): H 8.131 8.131 7.794 0.337 RESID 32 (E): N 124.956 124.956 122.851 2.105 RESID 32 (E): HA 4.100 4.100 4.155 -0.055 RESID 32 (E): CA 59.093 59.093 58.695 0.398 RESID 32 (E): CB 29.886 29.886 29.754 0.132 RESID 32 (E): H 9.204 9.204 8.943 0.261 RESID 33 (D): N 115.544 115.544 118.323 -2.779 RESID 33 (D): HA 4.765 4.765 4.670 0.095 RESID 33 (D): CA 53.071 53.071 54.206 -1.135 RESID 33 (D): CB 41.383 41.383 40.705 0.678 RESID 33 (D): H 8.156 8.156 8.354 -0.198 RESID 34 (G): N 105.580 105.580 106.755 -1.175 RESID 34 (G): CA 46.739 46.739 45.533 1.206 RESID 34 (G): H 7.582 7.582 8.489 -0.907 RESID 35 (S): N 113.292 113.292 114.719 -1.427 RESID 35 (S): HA 4.960 4.960 4.720 0.240 RESID 35 (S): CA 57.390 57.390 57.193 0.197 RESID 35 (S): CB 66.240 66.240 66.449 -0.209 RESID 35 (S): H 7.584 7.584 7.547 0.037 RESID 36 (I): N 119.513 119.513 125.039 -5.526 RESID 36 (I): HA 3.763 3.763 4.166 -0.403 RESID 36 (I): CA 63.288 63.288 62.895 0.393 RESID 36 (I): CB 39.605 39.605 37.545 2.060 RESID 36 (I): H 9.028 9.028 8.174 0.854 RESID 37 (S): N 126.146 126.146 121.228 4.918 RESID 37 (S): HA 5.198 5.198 4.998 0.200 RESID 37 (S): CA 57.010 57.010 56.616 0.394 RESID 37 (S): CB 67.563 67.563 66.448 1.115 RESID 37 (S): H 9.571 9.571 9.138 0.433 RESID 38 (T): N 111.059 111.059 115.719 -4.660 RESID 38 (T): HA 4.514 4.514 4.017 0.497 RESID 38 (T): CA 66.653 66.653 65.812 0.841 RESID 38 (T): CB 68.362 68.362 68.707 -0.345 RESID 38 (T): H 8.794 8.794 8.778 0.016 RESID 39 (K): N 123.369 123.369 121.502 1.867 RESID 39 (K): HA 4.056 4.056 4.055 0.001 RESID 39 (K): CA 59.766 59.766 59.427 0.339 RESID 39 (K): CB 32.203 32.203 31.957 0.246 RESID 39 (K): H 8.044 8.044 8.221 -0.177 RESID 40 (E): N 119.970 119.970 119.463 0.507 RESID 40 (E): HA 4.174 4.174 4.060 0.114 RESID 40 (E): CA 61.272 61.272 59.963 1.309 RESID 40 (E): CB 30.192 30.192 29.286 0.906 RESID 40 (E): H 7.714 7.714 8.358 -0.644 RESID 41 (L): N 119.088 119.088 120.623 -1.535 RESID 41 (L): HA 4.249 4.249 4.041 0.208 RESID 41 (L): CA 57.871 57.871 57.584 0.287 RESID 41 (L): CB 42.236 42.236 41.958 0.279 RESID 41 (L): H 8.375 8.375 8.016 0.359 RESID 42 (G): N 106.311 106.311 106.947 -0.636 RESID 42 (G): CA 48.231 48.231 47.261 0.969 RESID 42 (G): H 8.581 8.581 8.765 -0.184 RESID 43 (K): N 120.717 120.717 122.786 -2.069 RESID 43 (K): HA 3.971 3.971 4.070 -0.099 RESID 43 (K): CA 60.040 60.040 59.037 1.003 RESID 43 (K): CB 32.393 32.393 32.182 0.211 RESID 43 (K): H 7.293 7.293 7.723 -0.430 RESID 44 (V): N 119.884 119.884 120.211 -0.327 RESID 44 (V): HA 3.641 3.641 3.807 -0.166 RESID 44 (V): CA 66.444 66.444 65.353 1.091 RESID 44 (V): CB 32.056 32.056 31.916 0.140 RESID 44 (V): H 7.560 7.560 7.636 -0.076 RESID 45 (M): N 117.256 117.256 118.930 -1.674 RESID 45 (M): HA 4.179 4.179 4.017 0.162 RESID 45 (M): CA 57.934 57.934 59.738 -1.804 RESID 45 (M): CB 31.407 31.407 32.495 -1.088 RESID 45 (M): H 8.575 8.575 8.190 0.385 RESID 46 (R): N 118.652 118.652 118.124 0.528 RESID 46 (R): HA 4.594 4.594 4.333 0.261 RESID 46 (R): CA 59.423 59.423 58.856 0.567 RESID 46 (R): CB 29.860 29.860 30.192 -0.332 RESID 46 (R): H 8.080 8.080 8.280 -0.200 RESID 47 (M): N 122.632 122.632 120.558 2.074 RESID 47 (M): HA 4.179 4.179 4.189 -0.010 RESID 47 (M): CA 59.178 59.178 58.588 0.590 RESID 47 (M): CB 32.669 32.669 32.569 0.100 RESID 47 (M): H 7.864 7.864 7.735 0.129 RESID 48 (L): N 117.884 117.884 117.900 -0.016 RESID 48 (L): HA 4.362 4.362 4.241 0.121 RESID 48 (L): CA 54.538 54.538 54.930 -0.392 RESID 48 (L): CB 41.818 41.818 41.741 0.077 RESID 48 (L): H 7.485 7.485 7.582 -0.097 RESID 49 (G): N 107.912 107.912 106.785 1.127 RESID 49 (G): CA 45.963 45.963 44.971 0.992 RESID 49 (G): H 7.884 7.884 7.758 0.126 RESID 50 (Q): N 117.606 117.606 118.322 -0.716 RESID 50 (Q): HA 4.501 4.501 4.533 -0.032 RESID 50 (Q): CA 53.392 53.392 54.110 -0.718 RESID 50 (Q): CB 30.773 30.773 32.379 -1.606 RESID 50 (Q): H 8.096 8.096 7.625 0.471 RESID 51 (N): N 116.663 116.663 119.160 -2.497 RESID 51 (N): HA 5.122 5.122 5.011 0.111 RESID 51 (N): CA 51.230 51.230 51.072 0.158 RESID 51 (N): CB 39.146 39.146 39.310 -0.164 RESID 51 (N): H 8.693 8.693 8.715 -0.022 RESID 52 (P): HA 4.689 4.689 4.634 0.055 RESID 53 (T): N 113.865 113.865 112.204 1.661 RESID 53 (T): H 8.985 8.985 7.886 1.099 RESID 54 (P): HA 4.186 4.186 4.112 0.074 RESID 54 (P): CA 66.262 66.262 65.940 0.322 RESID 54 (P): CB 31.890 31.890 31.810 0.080 RESID 55 (E): N 117.475 117.475 117.196 0.279 RESID 55 (E): HA 4.044 4.044 4.125 -0.081 RESID 55 (E): CA 60.615 60.615 59.856 0.759 RESID 55 (E): CB 28.735 28.735 29.037 -0.302 RESID 55 (E): H 8.785 8.785 8.757 0.028 RESID 56 (E): N 121.699 121.699 119.101 2.598 RESID 56 (E): HA 4.024 4.024 4.118 -0.094 RESID 56 (E): CA 59.255 59.255 59.460 -0.205 RESID 56 (E): CB 30.096 30.096 29.211 0.885 RESID 56 (E): H 7.815 7.815 8.285 -0.470 RESID 57 (L): N 118.421 118.421 116.372 2.049 RESID 57 (L): HA 4.013 4.013 4.266 -0.253 RESID 57 (L): CA 56.562 56.562 57.851 -1.289 RESID 57 (L): CB 42.732 42.732 41.053 1.679 RESID 57 (L): H 8.246 8.246 7.769 0.477 RESID 58 (Q): N 118.349 118.349 119.781 -1.432 RESID 58 (Q): HA 3.697 3.697 3.845 -0.148 RESID 58 (Q): CA 58.337 58.337 59.387 -1.050 RESID 58 (Q): CB 28.568 28.568 28.559 0.009 RESID 58 (Q): H 8.003 8.003 8.000 0.003 RESID 59 (E): N 119.049 119.049 119.793 -0.744 RESID 59 (E): HA 4.097 4.097 4.141 -0.044 RESID 59 (E): CA 59.641 59.641 58.754 0.887 RESID 59 (E): CB 29.621 29.621 29.351 0.270 RESID 59 (E): H 7.979 7.979 7.989 -0.010 RESID 60 (M): N 117.492 117.492 119.513 -2.021 RESID 60 (M): HA 4.083 4.083 4.088 -0.005 RESID 60 (M): CA 59.764 59.764 60.058 -0.294 RESID 60 (M): CB 34.533 34.533 32.827 1.706 RESID 60 (M): H 7.776 7.776 7.595 0.181 RESID 61 (I): N 118.035 118.035 119.879 -1.844 RESID 61 (I): HA 3.717 3.717 3.653 0.064 RESID 61 (I): CA 63.113 63.113 64.761 -1.648 RESID 61 (I): CB 36.290 36.290 38.053 -1.763 RESID 61 (I): H 7.564 7.564 8.242 -0.678 RESID 62 (D): N 119.355 119.355 121.098 -1.743 RESID 62 (D): HA 4.347 4.347 4.279 0.068 RESID 62 (D): CA 57.676 57.676 57.422 0.254 RESID 62 (D): CB 40.352 40.352 40.423 -0.071 RESID 62 (D): H 8.801 8.801 7.739 1.062 RESID 63 (E): N 116.439 116.439 119.510 -3.071 RESID 63 (E): HA 4.063 4.063 4.100 -0.037 RESID 63 (E): CA 58.821 58.821 58.831 -0.010 RESID 63 (E): CB 30.124 30.124 29.853 0.271 RESID 63 (E): H 7.702 7.702 7.833 -0.131 RESID 64 (V): N 112.796 112.796 118.576 -5.780 RESID 64 (V): HA 4.194 4.194 3.767 0.427 RESID 64 (V): CA 61.611 61.611 65.108 -3.497 RESID 64 (V): CB 32.664 32.664 32.137 0.527 RESID 64 (V): H 7.151 7.151 7.741 -0.590 RESID 65 (D): N 121.138 121.138 118.941 2.197 RESID 65 (D): HA 4.510 4.510 4.246 0.264 RESID 65 (D): CA 53.565 53.565 56.199 -2.634 RESID 65 (D): CB 41.017 41.017 41.454 -0.437 RESID 65 (D): H 7.866 7.866 7.855 0.011 RESID 66 (E): N 128.324 128.324 123.987 4.337 RESID 66 (E): HA 4.194 4.194 4.049 0.145 RESID 66 (E): CA 58.452 58.452 58.286 0.166 RESID 66 (E): CB 31.113 31.113 30.468 0.645 RESID 66 (E): H 8.187 8.187 9.209 -1.022 RESID 67 (D): N 114.662 114.662 115.238 -0.576 RESID 67 (D): HA 4.690 4.690 4.662 0.028 RESID 67 (D): CA 52.760 52.760 53.082 -0.322 RESID 67 (D): CB 40.354 40.354 40.675 -0.321 RESID 67 (D): H 8.111 8.111 8.162 -0.051 RESID 68 (G): N 109.084 109.084 108.779 0.305 RESID 68 (G): CA 47.136 47.136 46.114 1.022 RESID 68 (G): H 7.771 7.771 8.585 -0.814 RESID 69 (S): N 117.283 117.283 117.209 0.074 RESID 69 (S): HA 4.217 4.217 4.306 -0.089 RESID 69 (S): CA 60.270 60.270 58.995 1.275 RESID 69 (S): CB 64.648 64.648 63.743 0.905 RESID 69 (S): H 8.632 8.632 8.713 -0.081 RESID 70 (G): N 116.242 116.242 110.160 6.082 RESID 70 (G): CA 45.488 45.488 45.511 -0.023 RESID 70 (G): H 10.710 10.710 8.878 1.832 RESID 71 (T): N 106.843 106.843 114.869 -8.026 RESID 71 (T): HA 4.941 4.941 4.592 0.349 RESID 71 (T): CA 58.422 58.422 61.801 -3.379 RESID 71 (T): CB 73.822 73.822 72.626 1.196 RESID 71 (T): H 7.551 7.551 7.622 -0.071 RESID 72 (V): N 127.231 127.231 126.260 0.971 RESID 72 (V): HA 5.074 5.074 4.393 0.681 RESID 72 (V): CA 61.797 61.797 61.603 0.194 RESID 72 (V): CB 33.925 33.925 32.907 1.018 RESID 72 (V): H 9.690 9.690 8.328 1.362 RESID 73 (D): N 129.232 129.232 126.273 2.959 RESID 73 (D): HA 5.092 5.092 5.069 0.023 RESID 73 (D): CA 52.381 52.381 53.282 -0.901 RESID 73 (D): CB 42.040 42.040 42.978 -0.938 RESID 73 (D): H 8.828 8.828 8.053 0.775 RESID 74 (F): N 118.313 118.313 121.103 -2.790 RESID 74 (F): HA 3.281 3.281 3.524 -0.243 RESID 74 (F): CA 61.369 61.369 62.008 -0.639 RESID 74 (F): CB 38.590 38.590 39.015 -0.425 RESID 74 (F): H 8.496 8.496 8.866 -0.370 RESID 75 (D): N 117.592 117.592 117.525 0.067 RESID 75 (D): HA 3.924 3.924 4.180 -0.256 RESID 75 (D): CA 57.857 57.857 57.206 0.651 RESID 75 (D): CB 39.984 39.984 39.038 0.946 RESID 75 (D): H 7.708 7.708 8.752 -1.044 RESID 76 (E): N 120.100 120.100 120.049 0.051 RESID 76 (E): HA 3.919 3.919 4.009 -0.090 RESID 76 (E): CA 58.410 58.410 59.003 -0.593 RESID 76 (E): CB 30.227 30.227 29.227 0.999 RESID 76 (E): H 8.267 8.267 8.303 -0.036 RESID 77 (F): N 122.101 122.101 120.819 1.282 RESID 77 (F): HA 3.691 3.691 4.085 -0.394 RESID 77 (F): CA 60.916 60.916 61.751 -0.834 RESID 77 (F): CB 40.070 40.070 39.008 1.062 RESID 77 (F): H 8.760 8.760 8.543 0.217 RESID 78 (L): N 120.110 120.110 119.213 0.897 RESID 78 (L): HA 3.227 3.227 3.734 -0.507 RESID 78 (L): CA 58.115 58.115 58.763 -0.647 RESID 78 (L): CB 41.610 41.610 41.040 0.570 RESID 78 (L): H 8.404 8.404 7.538 0.866 RESID 79 (V): N 116.259 116.259 118.934 -2.675 RESID 79 (V): HA 3.207 3.207 3.560 -0.353 RESID 79 (V): CA 66.629 66.629 66.398 0.231 RESID 79 (V): CB 31.437 31.437 31.259 0.178 RESID 79 (V): H 7.132 7.132 7.508 -0.376 RESID 80 (M): N 118.429 118.429 118.926 -0.497 RESID 80 (M): HA 3.810 3.810 3.862 -0.052 RESID 80 (M): CA 57.828 57.828 57.948 -0.120 RESID 80 (M): CB 31.114 31.114 32.186 -1.072 RESID 80 (M): H 7.191 7.191 8.199 -1.008 RESID 81 (M): H 8.104 8.104 7.882 0.222 RESID 86 (K): N 118.058 118.058 121.795 -3.737 RESID 86 (K): HA 4.300 4.300 4.042 0.258 RESID 86 (K): CA 57.398 57.398 58.709 -1.311 RESID 86 (K): CB 32.846 32.846 32.615 0.231 RESID 86 (K): H 7.750 7.750 8.239 -0.489 RESID 87 (D): N 120.199 120.199 119.520 0.679 RESID 87 (D): HA 4.658 4.658 4.360 0.298 RESID 87 (D): CA 55.117 55.117 57.392 -2.275 RESID 87 (D): CB 41.376 41.376 40.438 0.938 RESID 87 (D): H 8.102 8.102 8.673 -0.571 RESID 88 (D): N 121.497 121.497 119.162 2.335 RESID 88 (D): HA 4.690 4.690 4.470 0.220 RESID 88 (D): CA 54.666 54.666 56.808 -2.142 RESID 88 (D): CB 41.157 41.157 40.469 0.688 RESID 88 (D): H 8.363 8.363 7.781 0.582 RESID 89 (S): N 115.602 115.602 114.286 1.316 RESID 89 (S): HA 4.347 4.347 4.258 0.089 RESID 89 (S): CA 59.571 59.571 60.859 -1.288 RESID 89 (S): CB 63.999 63.999 62.693 1.306 RESID 89 (S): H 8.251 8.251 7.502 0.749 RESID 90 (E): N 121.265 121.265 121.608 -0.343 RESID 90 (E): HA 4.230 4.230 4.124 0.106 RESID 90 (E): CA 57.052 57.052 58.837 -1.785 RESID 90 (E): CB 29.810 29.810 29.753 0.057 RESID 90 (E): H 8.331 8.331 7.846 0.485 RESID 91 (N): N 118.544 118.544 113.915 4.629 RESID 91 (N): HA 4.655 4.655 4.735 -0.080 RESID 91 (N): CA 53.461 53.461 52.544 0.917 RESID 91 (N): CB 39.208 39.208 39.440 -0.232 RESID 91 (N): H 8.131 8.131 7.812 0.319 RESID 95 (Q): HA 3.993 3.993 4.628 -0.635 RESID 95 (Q): CA 56.411 56.411 54.488 1.923 RESID 95 (Q): CB 29.282 29.282 29.896 -0.614 RESID 96 (G): N 109.372 109.372 108.072 1.300 RESID 96 (G): CA 45.688 45.688 44.831 0.857 RESID 96 (G): H 8.110 8.110 8.383 -0.273 RESID 97 (R): N 120.154 120.154 122.025 -1.871 RESID 97 (R): HA 4.467 4.467 3.975 0.492 RESID 97 (R): CA 55.566 55.566 58.516 -2.950 RESID 97 (R): CB 31.505 31.505 30.418 1.087 RESID 97 (R): H 7.966 7.966 8.502 -0.536 RESID 99 (V): HA 4.142 4.142 4.267 -0.125 RESID 99 (V): CA 62.039 62.039 62.411 -0.372 RESID 99 (V): CB 30.875 30.875 32.155 -1.280 RESID 100 (R): N 125.661 125.661 124.905 0.756 RESID 100 (R): HA 4.501 4.501 4.512 -0.011 RESID 100 (R): CA 55.557 55.557 56.349 -0.792 RESID 100 (R): H 8.379 8.379 8.743 -0.364 RESID 102 (S): HA 4.356 4.356 4.707 -0.351 RESID 102 (S): CA 57.361 57.361 57.265 0.096 RESID 102 (S): CB 65.237 65.237 65.184 0.052 RESID 103 (A): N 125.468 125.468 125.640 -0.172 RESID 103 (A): HA 4.011 4.011 4.065 -0.054 RESID 103 (A): CA 55.985 55.985 55.054 0.931 RESID 103 (A): CB 18.593 18.593 18.206 0.387 RESID 103 (A): H 9.148 9.148 8.853 0.295 RESID 104 (D): N 115.217 115.217 118.244 -3.027 RESID 104 (D): HA 4.308 4.308 4.450 -0.142 RESID 104 (D): CA 57.307 57.307 56.750 0.557 RESID 104 (D): CB 40.978 40.978 40.316 0.662 RESID 104 (D): H 8.517 8.517 8.808 -0.291 RESID 105 (A): N 122.884 122.884 123.021 -0.137 RESID 105 (A): HA 4.080 4.080 4.390 -0.310 RESID 105 (A): CA 55.104 55.104 54.585 0.519 RESID 105 (A): CB 18.337 18.337 18.718 -0.381 RESID 105 (A): H 7.953 7.953 7.997 -0.044 RESID 106 (M): N 118.710 118.710 119.304 -0.594 RESID 106 (M): HA 3.987 3.987 4.079 -0.092 RESID 106 (M): CA 59.704 59.704 59.274 0.430 RESID 106 (M): CB 33.450 33.450 32.924 0.526 RESID 106 (M): H 8.186 8.186 8.128 0.058 RESID 107 (M): N 116.864 116.864 117.510 -0.646 RESID 107 (M): HA 4.446 4.446 4.187 0.259 RESID 107 (M): CA 57.649 57.649 58.316 -0.667 RESID 107 (M): CB 31.359 31.359 31.455 -0.096 RESID 107 (M): H 8.483 8.483 8.082 0.401 RESID 108 (Q): N 117.959 117.959 119.674 -1.715 RESID 108 (Q): HA 4.009 4.009 3.941 0.068 RESID 108 (Q): CA 58.986 58.986 58.955 0.031 RESID 108 (Q): CB 28.520 28.520 28.557 -0.037 RESID 108 (Q): H 8.359 8.359 7.823 0.536 RESID 109 (A): N 121.657 121.657 122.814 -1.157 RESID 109 (A): HA 4.139 4.139 4.085 0.054 RESID 109 (A): CA 54.765 54.765 54.999 -0.235 RESID 109 (A): CB 18.439 18.439 18.405 0.034 RESID 109 (A): H 7.855 7.855 8.203 -0.348 RESID 110 (L): N 116.183 116.183 118.235 -2.052 RESID 110 (L): HA 4.125 4.125 4.033 0.092 RESID 110 (L): CA 57.432 57.432 57.546 -0.114 RESID 110 (L): CB 42.632 42.632 42.070 0.562 RESID 110 (L): H 7.933 7.933 7.744 0.189 RESID 111 (L): CA 55.610 55.610 54.611 0.999 RESID 111 (L): CB 42.892 42.892 41.529 1.363 RESID 112 (G): N 109.198 109.198 107.074 2.124 RESID 112 (G): CA 46.067 46.067 45.491 0.576 RESID 112 (G): H 7.928 7.928 7.596 0.332 RESID 113 (A): N 124.374 124.374 118.882 5.492 RESID 113 (A): HA 4.263 4.263 3.830 0.433 RESID 113 (A): CA 53.404 53.404 52.884 0.520 RESID 113 (A): CB 18.713 18.713 17.882 0.831 RESID 113 (A): H 8.211 8.211 8.402 -0.191 RESID 114 (R): N 117.947 117.947 119.126 -1.179 RESID 114 (R): HA 4.247 4.247 4.130 0.117 RESID 114 (R): CA 56.568 56.568 56.864 -0.296 RESID 114 (R): CB 30.389 30.389 30.575 -0.186 RESID 114 (R): H 7.974 7.974 7.510 0.464 RESID 115 (A): N 123.079 123.079 129.589 -6.510 RESID 115 (A): HA 4.216 4.216 4.638 -0.422 RESID 115 (A): CA 52.783 52.783 52.023 0.760 RESID 115 (A): CB 18.915 18.915 19.878 -0.963 RESID 115 (A): H 7.969 7.969 7.740 0.229 RESID 116 (K): N 120.562 120.562 121.519 -0.957 RESID 116 (K): HA 4.239 4.239 4.000 0.239 RESID 116 (K): CA 57.421 57.421 59.502 -2.081 RESID 116 (K): CB 33.373 33.373 32.305 1.068 RESID 116 (K): H 8.310 8.310 8.594 -0.284 RESID 117 (E): N 121.115 121.115 117.947 3.168 RESID 117 (E): HA 4.259 4.259 4.075 0.184 RESID 117 (E): CA 57.347 57.347 58.965 -1.618 RESID 117 (E): CB 30.037 30.037 29.077 0.960 RESID 117 (E): H 8.646 8.646 8.717 -0.071 RESID 118 (S): N 115.616 115.616 112.832 2.784 RESID 118 (S): HA 4.322 4.322 4.218 0.104 RESID 118 (S): CA 59.082 59.082 61.005 -1.923 RESID 118 (S): CB 63.624 63.624 63.660 -0.036 RESID 118 (S): H 8.346 8.346 7.513 0.833 RESID 119 (L): N 122.984 122.984 119.999 2.985 RESID 119 (L): HA 4.308 4.308 4.159 0.149 RESID 119 (L): CA 55.503 55.503 56.937 -1.434 RESID 119 (L): CB 42.261 42.261 42.467 -0.206 RESID 119 (L): H 7.970 7.970 7.905 0.065 RESID 120 (D): N 120.516 120.516 115.542 4.974 RESID 120 (D): HA 4.610 4.610 4.302 0.308 RESID 120 (D): CA 54.452 54.452 55.727 -1.275 RESID 120 (D): CB 41.020 41.020 39.422 1.598 RESID 120 (D): H 8.149 8.149 8.731 -0.582 RESID 121 (L): N 122.598 122.598 116.481 6.117 RESID 121 (L): HA 4.275 4.275 3.887 0.388 RESID 121 (L): CA 56.021 56.021 56.163 -0.143 RESID 121 (L): CB 42.054 42.054 41.157 0.897 RESID 121 (L): H 8.111 8.111 8.398 -0.287 RESID 122 (R): N 119.425 119.425 113.455 5.970 RESID 122 (R): HA 4.247 4.247 3.899 0.348 RESID 122 (R): CA 56.615 56.615 57.163 -0.548 RESID 122 (R): CB 30.436 30.436 26.824 3.612 RESID 122 (R): H 8.131 8.131 7.896 0.235 RESID 123 (A): CA 53.144 53.144 51.082 2.062 RESID 123 (A): CB 19.123 19.123 21.247 -2.124 RESID 124 (H): N 117.075 117.075 124.274 -7.199 RESID 124 (H): CA 56.097 56.097 55.868 0.229 RESID 124 (H): CB 30.425 30.425 29.108 1.317 RESID 124 (H): H 8.185 8.185 8.660 -0.475 RESID 125 (L): HA 4.354 4.354 4.716 -0.362 RESID 125 (L): CA 55.257 55.257 54.536 0.721 RESID 125 (L): CB 42.301 42.301 42.766 -0.465 N HA C CA CB H RESID -7 (G): -1.260 ----- ----- 0.297 ----- -0.034 RESID 0 (D): -1.455 -0.144 ----- 0.796 -0.579 -0.133 RESID 1 (M): 1.315 -0.442 ----- 1.139 -0.171 -0.357 RESID 2 (D): -3.887 0.057 ----- -2.147 -0.196 ----- RESID 3 (D): -0.058 0.075 ----- -0.998 0.136 -0.532 RESID 4 (I): 0.592 0.251 ----- -0.734 -0.028 0.625 RESID 5 (Y): 2.351 0.302 ----- -1.609 0.004 0.142 RESID 6 (K): 1.432 0.013 ----- 0.565 0.477 -0.455 RESID 7 (A): -0.632 0.042 ----- -0.338 0.010 0.102 RESID 8 (A): -1.523 0.142 ----- -0.216 0.284 -0.133 RESID 9 (V): -0.655 -0.024 ----- 0.798 0.051 0.239 RESID 10 (E): -1.936 0.168 ----- -0.792 0.124 -0.310 RESID 11 (Q): -1.519 0.113 ----- 0.053 0.584 -0.112 RESID 12 (L): 1.623 0.459 ----- -0.864 1.494 -0.324 RESID 13 (T): 5.752 -0.154 ----- 0.538 -0.834 1.041 RESID 14 (E): -1.266 0.035 ----- -0.385 -0.021 -0.040 RESID 15 (E): -1.932 -0.054 ----- 1.080 0.061 0.109 RESID 16 (Q): 0.312 -0.289 ----- 0.050 0.985 0.133 RESID 17 (K): -0.994 -0.001 ----- 1.749 -0.261 0.470 RESID 18 (N): -0.444 0.067 ----- -0.159 -0.534 0.282 RESID 19 (E): 2.816 0.085 ----- 0.177 -0.287 0.096 RESID 20 (F): -2.212 0.463 ----- -0.990 -0.646 -0.545 RESID 21 (K): 2.138 -0.092 ----- -1.035 -0.238 0.139 RESID 22 (A): 0.497 0.046 ----- ----- -0.412 0.087 RESID 23 (A): -1.415 -0.016 ----- 0.542 0.562 0.246 RESID 24 (F): 2.000 -0.612 ----- 1.663 0.150 0.084 RESID 25 (D): -2.876 0.093 ----- -1.139 -1.072 0.323 RESID 26 (I): 2.733 0.100 ----- -1.021 -0.152 -0.261 RESID 27 (F): 5.464 ----- ----- -0.688 1.512 0.726 RESID 28 (V): -12.181 0.444 ----- -3.183 -0.410 -0.186 RESID 29 (L): 5.004 0.161 ----- 0.464 -0.545 0.012 RESID 30 (G): 2.030 ----- ----- 0.840 ----- 0.456 RESID 31 (A): 0.432 -0.130 ----- 0.902 -0.011 0.337 RESID 32 (E): 2.105 -0.055 ----- 0.398 0.132 0.261 RESID 33 (D): -2.779 0.095 ----- -1.135 0.678 -0.198 RESID 34 (G): -1.175 ----- ----- 1.206 ----- -0.907 RESID 35 (S): -1.427 0.240 ----- 0.197 -0.209 0.037 RESID 36 (I): -5.526 -0.403 ----- 0.393 2.060 0.854 RESID 37 (S): 4.918 0.200 ----- 0.394 1.115 0.433 RESID 38 (T): -4.660 0.497 ----- 0.841 -0.345 0.016 RESID 39 (K): 1.867 0.001 ----- 0.339 0.246 -0.177 RESID 40 (E): 0.507 0.114 ----- 1.309 0.906 -0.644 RESID 41 (L): -1.535 0.208 ----- 0.287 0.279 0.359 RESID 42 (G): -0.636 ----- ----- 0.969 ----- -0.184 RESID 43 (K): -2.069 -0.099 ----- 1.003 0.211 -0.430 RESID 44 (V): -0.327 -0.166 ----- 1.091 0.140 -0.076 RESID 45 (M): -1.674 0.162 ----- -1.804 -1.088 0.385 RESID 46 (R): 0.528 0.261 ----- 0.567 -0.332 -0.200 RESID 47 (M): 2.074 -0.010 ----- 0.590 0.100 0.129 RESID 48 (L): -0.016 0.121 ----- -0.392 0.077 -0.097 RESID 49 (G): 1.127 ----- ----- 0.992 ----- 0.126 RESID 50 (Q): -0.716 -0.032 ----- -0.718 -1.606 0.471 RESID 51 (N): -2.497 0.111 ----- 0.158 -0.164 -0.022 RESID 52 (P): ----- 0.055 ----- ----- ----- ----- RESID 53 (T): 1.661 ----- ----- ----- ----- 1.099 RESID 54 (P): ----- 0.074 ----- 0.322 0.080 ----- RESID 55 (E): 0.279 -0.081 ----- 0.759 -0.302 0.028 RESID 56 (E): 2.598 -0.094 ----- -0.205 0.885 -0.470 RESID 57 (L): 2.049 -0.253 ----- -1.289 1.679 0.477 RESID 58 (Q): -1.432 -0.148 ----- -1.050 0.009 0.003 RESID 59 (E): -0.744 -0.044 ----- 0.887 0.270 -0.010 RESID 60 (M): -2.021 -0.005 ----- -0.294 1.706 0.181 RESID 61 (I): -1.844 0.064 ----- -1.648 -1.763 -0.678 RESID 62 (D): -1.743 0.068 ----- 0.254 -0.071 1.062 RESID 63 (E): -3.071 -0.037 ----- -0.010 0.271 -0.131 RESID 64 (V): -5.780 0.427 ----- -3.497 0.527 -0.590 RESID 65 (D): 2.197 0.264 ----- -2.634 -0.437 0.011 RESID 66 (E): 4.337 0.145 ----- 0.166 0.645 -1.022 RESID 67 (D): -0.576 0.028 ----- -0.322 -0.321 -0.051 RESID 68 (G): 0.305 ----- ----- 1.022 ----- -0.814 RESID 69 (S): 0.074 -0.089 ----- 1.275 0.905 -0.081 RESID 70 (G): 6.082 ----- ----- -0.023 ----- 1.832 RESID 71 (T): -8.026 0.349 ----- -3.379 1.196 -0.071 RESID 72 (V): 0.971 0.681 ----- 0.194 1.018 1.362 RESID 73 (D): 2.959 0.023 ----- -0.901 -0.938 0.775 RESID 74 (F): -2.790 -0.243 ----- -0.639 -0.425 -0.370 RESID 75 (D): 0.067 -0.256 ----- 0.651 0.946 -1.044 RESID 76 (E): 0.051 -0.090 ----- -0.593 0.999 -0.036 RESID 77 (F): 1.282 -0.394 ----- -0.834 1.062 0.217 RESID 78 (L): 0.897 -0.507 ----- -0.647 0.570 0.866 RESID 79 (V): -2.675 -0.353 ----- 0.231 0.178 -0.376 RESID 80 (M): -0.497 -0.052 ----- -0.120 -1.072 -1.008 RESID 81 (M): ----- ----- ----- ----- ----- 0.222 RESID 86 (K): -3.737 0.258 ----- -1.311 0.231 -0.489 RESID 87 (D): 0.679 0.298 ----- -2.275 0.938 -0.571 RESID 88 (D): 2.335 0.220 ----- -2.142 0.688 0.582 RESID 89 (S): 1.316 0.089 ----- -1.288 1.306 0.749 RESID 90 (E): -0.343 0.106 ----- -1.785 0.057 0.485 RESID 91 (N): 4.629 -0.080 ----- 0.917 -0.232 0.319 RESID 95 (Q): ----- -0.635 ----- 1.923 -0.614 ----- RESID 96 (G): 1.300 ----- ----- 0.857 ----- -0.273 RESID 97 (R): -1.871 0.492 ----- -2.950 1.087 -0.536 RESID 99 (V): ----- -0.125 ----- -0.372 -1.280 ----- RESID 100 (R): 0.756 -0.011 ----- -0.792 ----- -0.364 RESID 102 (S): ----- -0.351 ----- 0.096 0.052 ----- RESID 103 (A): -0.172 -0.054 ----- 0.931 0.387 0.295 RESID 104 (D): -3.027 -0.142 ----- 0.557 0.662 -0.291 RESID 105 (A): -0.137 -0.310 ----- 0.519 -0.381 -0.044 RESID 106 (M): -0.594 -0.092 ----- 0.430 0.526 0.058 RESID 107 (M): -0.646 0.259 ----- -0.667 -0.096 0.401 RESID 108 (Q): -1.715 0.068 ----- 0.031 -0.037 0.536 RESID 109 (A): -1.157 0.054 ----- -0.235 0.034 -0.348 RESID 110 (L): -2.052 0.092 ----- -0.114 0.562 0.189 RESID 111 (L): ----- ----- ----- 0.999 1.363 ----- RESID 112 (G): 2.124 ----- ----- 0.576 ----- 0.332 RESID 113 (A): 5.492 0.433 ----- 0.520 0.831 -0.191 RESID 114 (R): -1.179 0.117 ----- -0.296 -0.186 0.464 RESID 115 (A): -6.510 -0.422 ----- 0.760 -0.963 0.229 RESID 116 (K): -0.957 0.239 ----- -2.081 1.068 -0.284 RESID 117 (E): 3.168 0.184 ----- -1.618 0.960 -0.071 RESID 118 (S): 2.784 0.104 ----- -1.923 -0.036 0.833 RESID 119 (L): 2.985 0.149 ----- -1.434 -0.206 0.065 RESID 120 (D): 4.974 0.308 ----- -1.275 1.598 -0.582 RESID 121 (L): 6.117 0.388 ----- -0.143 0.897 -0.287 RESID 122 (R): 5.970 0.348 ----- -0.548 3.612 0.235 RESID 123 (A): ----- ----- ----- 2.062 -2.124 ----- RESID 124 (H): -7.199 ----- ----- 0.229 1.317 -0.475 RESID 125 (L): ----- -0.362 ----- 0.721 -0.465 ----- DATA CS_STAT_INFO N RMS: 2.951 ppm Count: 114 Average Difference: 0.044 +/- 2.963 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 126 Average Difference: -0.048 +/- 0.254 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: 1.150 ppm Count: 120 Average Difference: 0.169 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 0.853 ppm Count: 110 Average Difference: -0.169 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 115 Average Difference: -0.048 +/- 0.484 ppm