For BMRB entry 19252: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.204 4.204 4.499 -0.295 RESID 3 (E): CA 57.868 57.868 56.187 1.681 RESID 3 (E): CB 29.724 29.724 31.342 -1.618 RESID 4 (F): N 119.740 119.740 122.627 -2.887 RESID 4 (F): HA 4.424 4.424 4.589 -0.165 RESID 4 (F): CA 59.181 59.181 58.748 0.433 RESID 4 (F): CB 39.244 39.244 40.468 -1.224 RESID 4 (F): H 8.308 8.308 8.611 -0.303 RESID 5 (E): N 121.100 121.100 120.242 0.858 RESID 5 (E): HA 4.143 4.143 4.443 -0.300 RESID 5 (E): CA 57.557 57.557 55.802 1.755 RESID 5 (E): CB 29.709 29.709 30.090 -0.381 RESID 5 (E): H 8.106 8.106 8.347 -0.241 RESID 6 (L): N 122.001 122.001 121.400 0.601 RESID 6 (L): HA 4.188 4.188 4.577 -0.389 RESID 6 (L): CA 56.559 56.559 53.835 2.724 RESID 6 (L): CB 41.866 41.866 43.082 -1.216 RESID 6 (L): H 8.143 8.143 7.608 0.535 RESID 7 (R): N 120.759 120.759 122.006 -1.247 RESID 7 (R): HA 4.195 4.195 4.172 0.023 RESID 7 (R): CA 57.442 57.442 56.257 1.185 RESID 7 (R): CB 30.154 30.154 30.418 -0.264 RESID 7 (R): H 8.205 8.205 8.504 -0.299 RESID 9 (Q): HA 4.099 4.099 4.435 -0.336 RESID 9 (Q): CA 57.781 57.781 54.762 3.019 RESID 9 (Q): CB 30.151 30.151 31.250 -1.099 RESID 10 (Q): N 120.456 120.456 119.088 1.368 RESID 10 (Q): HA 4.163 4.163 4.078 0.085 RESID 10 (Q): CA 57.276 57.276 56.928 0.348 RESID 10 (Q): CB 28.838 28.838 28.862 -0.024 RESID 10 (Q): H 8.300 8.300 8.581 -0.281 RESID 11 (A): N 123.706 123.706 120.960 2.746 RESID 11 (A): HA 4.223 4.223 4.412 -0.189 RESID 11 (A): CA 53.647 53.647 51.217 2.430 RESID 11 (A): CB 18.506 18.506 20.670 -2.164 RESID 11 (A): H 8.164 8.164 7.529 0.635 RESID 12 (L): N 120.921 120.921 121.251 -0.330 RESID 12 (L): HA 4.194 4.194 4.445 -0.251 RESID 12 (L): CA 56.397 56.397 54.292 2.105 RESID 12 (L): CB 41.917 41.917 42.067 -0.150 RESID 12 (L): H 8.106 8.106 8.629 -0.523 RESID 13 (A): N 122.753 122.753 124.659 -1.906 RESID 13 (A): HA 4.241 4.241 4.495 -0.254 RESID 13 (A): CA 53.807 53.807 52.515 1.292 RESID 13 (A): CB 18.459 18.459 20.143 -1.684 RESID 13 (A): H 8.082 8.082 8.299 -0.217 RESID 14 (E): N 117.322 117.322 117.158 0.164 RESID 14 (E): HA 4.145 4.145 4.021 0.124 RESID 14 (E): CA 57.792 57.792 57.899 -0.107 RESID 14 (E): CB 33.094 33.094 29.285 3.809 RESID 14 (E): H 8.061 8.061 8.725 -0.664 RESID 15 (A): N 124.763 124.763 119.292 5.471 RESID 15 (A): HA 4.124 4.124 4.631 -0.507 RESID 15 (A): CA 54.878 54.878 51.489 3.389 RESID 15 (A): CB 18.338 18.338 21.797 -3.459 RESID 15 (A): H 8.187 8.187 7.758 0.429 RESID 16 (D): N 116.873 116.873 119.724 -2.851 RESID 16 (D): HA 4.792 4.792 4.859 -0.067 RESID 16 (D): CA 55.590 55.590 55.330 0.260 RESID 16 (D): CB 40.570 40.570 42.252 -1.682 RESID 16 (D): H 8.265 8.265 8.682 -0.417 RESID 17 (R): HA 4.622 4.622 4.382 0.240 RESID 17 (R): CA 56.102 56.102 55.984 0.118 RESID 17 (R): CB 31.110 31.110 31.817 -0.707 RESID 18 (T): N 116.427 116.427 114.163 2.264 RESID 18 (T): HA 5.705 5.705 4.878 0.827 RESID 18 (T): CA 61.803 61.803 61.663 0.140 RESID 18 (T): CB 71.287 71.287 70.751 0.536 RESID 18 (T): H 7.746 7.746 7.715 0.031 RESID 19 (L): N 123.139 123.139 127.366 -4.227 RESID 19 (L): HA 5.032 5.032 4.707 0.325 RESID 19 (L): CA 53.216 53.216 53.891 -0.675 RESID 19 (L): CB 45.957 45.957 43.596 2.361 RESID 19 (L): H 9.115 9.115 9.259 -0.144 RESID 20 (F): N 123.458 123.458 128.828 -5.370 RESID 20 (F): HA 5.003 5.003 4.310 0.693 RESID 20 (F): CA 56.576 56.576 57.123 -0.547 RESID 20 (F): CB 41.207 41.207 40.622 0.585 RESID 20 (F): H 8.698 8.698 8.286 0.412 RESID 21 (V): N 127.543 127.543 127.715 -0.172 RESID 21 (V): HA 4.477 4.477 4.800 -0.323 RESID 21 (V): CA 60.751 60.751 60.909 -0.158 RESID 21 (V): CB 33.228 33.228 34.141 -0.913 RESID 21 (V): H 8.747 8.747 7.781 0.966 RESID 22 (G): N 112.849 112.849 111.869 0.980 RESID 22 (G): CA 43.109 43.109 43.273 -0.164 RESID 22 (G): H 9.050 9.050 9.262 -0.212 RESID 23 (N): N 116.374 116.374 115.590 0.784 RESID 23 (N): HA 4.443 4.443 4.380 0.063 RESID 23 (N): CA 53.356 53.356 54.106 -0.750 RESID 23 (N): CB 38.951 38.951 38.157 0.794 RESID 23 (N): H 8.775 8.775 8.302 0.473 RESID 24 (L): N 113.779 113.779 119.554 -5.775 RESID 24 (L): HA 4.165 4.165 4.250 -0.085 RESID 24 (L): CA 53.988 53.988 55.531 -1.543 RESID 24 (L): CB 42.470 42.470 41.804 0.666 RESID 24 (L): H 7.484 7.484 7.792 -0.308 RESID 25 (E): N 125.494 125.494 121.672 3.822 RESID 25 (E): HA 4.237 4.237 4.172 0.065 RESID 25 (E): CA 56.922 56.922 57.586 -0.664 RESID 25 (E): CB 30.184 30.184 30.200 -0.015 RESID 25 (E): H 8.614 8.614 8.804 -0.190 RESID 26 (T): N 117.323 117.323 113.510 3.813 RESID 26 (T): HA 3.929 3.929 4.061 -0.132 RESID 26 (T): CA 65.338 65.338 64.898 0.439 RESID 26 (T): CB 68.869 68.869 69.016 -0.147 RESID 26 (T): H 8.446 8.446 8.455 -0.009 RESID 27 (K): N 116.583 116.583 120.596 -4.013 RESID 27 (K): HA 3.969 3.969 4.272 -0.303 RESID 27 (K): CA 57.154 57.154 54.047 3.107 RESID 27 (K): CB 31.640 31.640 30.981 0.659 RESID 27 (K): H 7.815 7.815 7.739 0.076 RESID 28 (V): N 119.890 119.890 120.470 -0.580 RESID 28 (V): HA 3.688 3.688 3.861 -0.173 RESID 28 (V): CA 65.494 65.494 63.256 2.238 RESID 28 (V): CB 31.235 31.235 32.736 -1.501 RESID 28 (V): H 7.729 7.729 7.047 0.682 RESID 29 (T): N 115.174 115.174 113.600 1.574 RESID 29 (T): HA 4.710 4.710 4.548 0.162 RESID 29 (T): CA 58.801 58.801 60.496 -1.695 RESID 29 (T): CB 72.384 72.384 71.628 0.756 RESID 29 (T): H 6.839 6.839 7.615 -0.776 RESID 30 (E): N 120.999 120.999 120.911 0.088 RESID 30 (E): HA 3.649 3.649 3.920 -0.271 RESID 30 (E): CA 60.107 60.107 60.408 -0.301 RESID 30 (E): CB 29.268 29.268 29.351 -0.083 RESID 30 (E): H 9.362 9.362 8.959 0.403 RESID 31 (E): N 117.782 117.782 118.567 -0.785 RESID 31 (E): HA 4.057 4.057 4.198 -0.141 RESID 31 (E): CA 60.557 60.557 58.944 1.613 RESID 31 (E): CB 28.222 28.222 29.198 -0.977 RESID 31 (E): H 8.855 8.855 8.760 0.095 RESID 32 (L): N 122.456 122.456 121.626 0.830 RESID 32 (L): HA 4.294 4.294 4.216 0.078 RESID 32 (L): CA 58.180 58.180 57.279 0.901 RESID 32 (L): CB 42.307 42.307 41.981 0.326 RESID 32 (L): H 7.873 7.873 7.712 0.161 RESID 33 (L): N 116.678 116.678 120.176 -3.498 RESID 33 (L): HA 4.143 4.143 3.874 0.269 RESID 33 (L): CA 57.557 57.557 58.469 -0.913 RESID 33 (L): CB 42.668 42.668 41.669 0.999 RESID 33 (L): H 7.705 7.705 7.893 -0.188 RESID 34 (F): N 121.458 121.458 119.520 1.938 RESID 34 (F): HA 3.787 3.787 4.157 -0.370 RESID 34 (F): CA 62.606 62.606 61.883 0.723 RESID 34 (F): CB 39.466 39.466 39.424 0.042 RESID 34 (F): H 9.047 9.047 8.808 0.239 RESID 35 (E): N 117.448 117.448 119.173 -1.725 RESID 35 (E): HA 4.081 4.081 3.968 0.113 RESID 35 (E): CA 59.195 59.195 58.931 0.264 RESID 35 (E): CB 29.744 29.744 29.425 0.319 RESID 35 (E): H 7.937 7.937 7.837 0.100 RESID 36 (L): N 119.947 119.947 120.604 -0.657 RESID 36 (L): HA 4.144 4.144 3.946 0.199 RESID 36 (L): CA 57.880 57.880 57.379 0.501 RESID 36 (L): CB 43.212 43.212 42.134 1.078 RESID 36 (L): H 8.247 8.247 7.605 0.642 RESID 37 (F): N 114.426 114.426 116.140 -1.714 RESID 37 (F): HA 4.032 4.032 4.372 -0.340 RESID 37 (F): CA 62.338 62.338 59.736 2.602 RESID 37 (F): CB 37.658 37.658 37.996 -0.338 RESID 37 (F): H 8.854 8.854 8.462 0.392 RESID 38 (H): CB 28.380 28.380 29.692 -1.312 RESID 39 (Q): N 116.348 116.348 115.779 0.569 RESID 39 (Q): HA 4.087 4.087 4.227 -0.140 RESID 39 (Q): CA 58.184 58.184 57.183 1.001 RESID 39 (Q): CB 29.694 29.694 29.110 0.584 RESID 39 (Q): H 7.461 7.461 7.703 -0.242 RESID 40 (A): N 118.672 118.672 119.843 -1.171 RESID 40 (A): HA 4.451 4.451 4.637 -0.186 RESID 40 (A): CA 51.865 51.865 52.337 -0.472 RESID 40 (A): CB 20.137 20.137 19.670 0.467 RESID 40 (A): H 8.045 8.045 7.654 0.391 RESID 41 (G): N 108.455 108.455 107.380 1.075 RESID 41 (G): CA 44.335 44.335 44.310 0.025 RESID 41 (G): H 7.644 7.644 7.338 0.306 RESID 43 (V): HA 3.826 3.826 4.463 -0.637 RESID 43 (V): CA 61.767 61.767 61.472 0.295 RESID 43 (V): CB 34.452 34.452 34.638 -0.186 RESID 44 (I): N 124.415 124.415 128.405 -3.990 RESID 44 (I): HA 4.165 4.165 4.245 -0.080 RESID 44 (I): CA 61.615 61.615 63.291 -1.676 RESID 44 (I): CB 37.807 37.807 39.344 -1.537 RESID 44 (I): H 8.882 8.882 9.065 -0.183 RESID 45 (K): N 116.560 116.560 118.454 -1.894 RESID 45 (K): HA 4.675 4.675 4.726 -0.051 RESID 45 (K): CA 55.730 55.730 55.426 0.304 RESID 45 (K): CB 35.879 35.879 35.136 0.743 RESID 45 (K): H 7.466 7.466 7.550 -0.084 RESID 46 (V): N 122.821 122.821 120.268 2.553 RESID 46 (V): HA 4.728 4.728 4.681 0.047 RESID 46 (V): CA 61.005 61.005 60.944 0.061 RESID 46 (V): CB 34.728 34.728 34.000 0.728 RESID 46 (V): H 8.662 8.662 8.612 0.050 RESID 47 (K): N 125.397 125.397 123.602 1.795 RESID 47 (K): HA 4.893 4.893 4.660 0.233 RESID 47 (K): CA 53.717 53.717 54.821 -1.104 RESID 47 (K): CB 36.707 36.707 35.241 1.466 RESID 47 (K): H 8.641 8.641 9.072 -0.430 RESID 48 (I): N 129.131 129.131 128.187 0.944 RESID 48 (I): HA 4.812 4.812 4.548 0.264 RESID 48 (I): CA 58.595 58.595 57.254 1.341 RESID 48 (I): CB 39.278 39.278 38.444 0.834 RESID 48 (I): H 9.727 9.727 8.285 1.442 RESID 49 (P): HA 4.376 4.376 4.629 -0.253 RESID 49 (P): CA 62.653 62.653 62.108 0.545 RESID 49 (P): CB 33.096 33.096 32.747 0.349 RESID 50 (K): N 117.247 117.247 118.570 -1.323 RESID 50 (K): HA 4.920 4.920 4.368 0.552 RESID 50 (K): CA 53.878 53.878 55.833 -1.955 RESID 50 (K): CB 36.073 36.073 34.753 1.320 RESID 50 (K): H 8.290 8.290 8.114 0.176 RESID 51 (D): N 121.090 121.090 125.450 -4.360 RESID 51 (D): HA 4.642 4.642 4.504 0.138 RESID 51 (D): CA 52.265 52.265 55.090 -2.825 RESID 51 (D): CB 41.700 41.700 42.620 -0.920 RESID 51 (D): H 8.867 8.867 8.726 0.141 RESID 52 (K): N 118.114 118.114 121.175 -3.061 RESID 52 (K): HA 4.137 4.137 4.098 0.039 RESID 52 (K): CA 58.561 58.561 58.576 -0.015 RESID 52 (K): CB 31.724 31.724 31.952 -0.228 RESID 52 (K): H 8.571 8.571 8.692 -0.121 RESID 53 (D): N 118.925 118.925 118.006 0.919 RESID 53 (D): HA 4.822 4.822 4.722 0.100 RESID 53 (D): CA 54.070 54.070 53.037 1.033 RESID 53 (D): CB 41.632 41.632 41.090 0.542 RESID 53 (D): H 8.201 8.201 8.033 0.168 RESID 54 (G): N 108.767 108.767 108.177 0.590 RESID 54 (G): CA 45.294 45.294 45.531 -0.237 RESID 54 (G): H 8.292 8.292 7.931 0.361 RESID 55 (K): N 123.673 123.673 119.457 4.216 RESID 55 (K): HA 4.664 4.664 4.758 -0.094 RESID 55 (K): CA 53.737 53.737 52.380 1.357 RESID 55 (K): CB 31.779 31.779 33.930 -2.151 RESID 55 (K): H 8.379 8.379 7.851 0.528 RESID 56 (P): HA 4.523 4.523 4.459 0.064 RESID 56 (P): CA 63.238 63.238 63.252 -0.014 RESID 56 (P): CB 32.665 32.665 31.357 1.308 RESID 57 (K): N 121.544 121.544 116.639 4.905 RESID 57 (K): HA 4.263 4.263 4.041 0.222 RESID 57 (K): CA 55.289 55.289 57.533 -2.244 RESID 57 (K): CB 32.036 32.036 30.640 1.395 RESID 57 (K): H 8.285 8.285 8.277 0.008 RESID 58 (Q): N 115.383 115.383 112.528 2.855 RESID 58 (Q): HA 4.346 4.346 4.116 0.230 RESID 58 (Q): CA 56.030 56.030 56.979 -0.949 RESID 58 (Q): CB 27.422 27.422 26.993 0.429 RESID 58 (Q): H 8.023 8.023 8.534 -0.511 RESID 59 (F): N 114.807 114.807 114.669 0.138 RESID 59 (F): HA 5.138 5.138 5.202 -0.064 RESID 59 (F): CA 54.994 54.994 56.309 -1.315 RESID 59 (F): CB 42.199 42.199 41.938 0.261 RESID 59 (F): H 7.020 7.020 7.887 -0.867 RESID 60 (A): N 116.568 116.568 119.884 -3.316 RESID 60 (A): HA 5.037 5.037 4.393 0.644 RESID 60 (A): CA 49.032 49.032 51.282 -2.251 RESID 60 (A): CB 25.505 25.505 22.097 3.408 RESID 60 (A): H 8.651 8.651 8.584 0.067 RESID 61 (F): N 115.303 115.303 116.209 -0.906 RESID 61 (F): HA 5.556 5.556 5.529 0.027 RESID 61 (F): CA 55.844 55.844 56.723 -0.879 RESID 61 (F): CB 41.864 41.864 44.642 -2.778 RESID 61 (F): H 8.693 8.693 8.559 0.134 RESID 62 (V): N 123.431 123.431 119.407 4.024 RESID 62 (V): HA 4.214 4.214 4.553 -0.339 RESID 62 (V): CA 61.261 61.261 60.936 0.325 RESID 62 (V): CB 34.004 34.004 35.503 -1.499 RESID 62 (V): H 8.919 8.919 8.932 -0.013 RESID 63 (N): N 124.921 124.921 124.014 0.907 RESID 63 (N): HA 5.405 5.405 5.284 0.121 RESID 63 (N): CA 51.879 51.879 53.229 -1.350 RESID 63 (N): CB 41.433 41.433 41.545 -0.112 RESID 63 (N): H 8.739 8.739 9.029 -0.290 RESID 64 (F): N 124.871 124.871 120.282 4.589 RESID 64 (F): H 9.366 9.366 8.217 1.149 RESID 71 (P): HA 4.337 4.337 4.570 -0.233 RESID 71 (P): CA 65.335 65.335 62.212 3.123 RESID 72 (Y): N 117.100 117.100 127.929 -10.829 RESID 72 (Y): HA 4.417 4.417 4.008 0.409 RESID 72 (Y): CA 60.059 60.059 61.871 -1.812 RESID 72 (Y): CB 38.417 38.417 38.771 -0.354 RESID 72 (Y): H 6.552 6.552 9.430 -2.878 RESID 73 (A): N 120.670 120.670 121.779 -1.109 RESID 73 (A): HA 3.689 3.689 3.826 -0.137 RESID 73 (A): CA 55.419 55.419 54.823 0.596 RESID 73 (A): CB 19.298 19.298 18.321 0.977 RESID 73 (A): H 8.655 8.655 8.573 0.082 RESID 74 (M): N 114.988 114.988 116.203 -1.215 RESID 74 (M): HA 3.976 3.976 4.211 -0.235 RESID 74 (M): CA 59.048 59.048 57.846 1.202 RESID 74 (M): CB 31.881 31.881 32.252 -0.370 RESID 74 (M): H 7.871 7.871 7.894 -0.023 RESID 75 (N): N 115.658 115.658 116.439 -0.781 RESID 75 (N): HA 4.461 4.461 4.634 -0.173 RESID 75 (N): CA 55.695 55.695 54.450 1.245 RESID 75 (N): CB 38.867 38.867 39.897 -1.030 RESID 75 (N): H 7.672 7.672 7.408 0.264 RESID 76 (L): N 119.070 119.070 120.348 -1.278 RESID 76 (L): HA 4.093 4.093 3.867 0.226 RESID 76 (L): CA 57.186 57.186 57.770 -0.584 RESID 76 (L): CB 44.334 44.334 42.067 2.267 RESID 76 (L): H 8.314 8.314 7.920 0.394 RESID 77 (L): HA 4.460 4.460 4.296 0.164 RESID 77 (L): CA 54.368 54.368 55.127 -0.759 RESID 77 (L): CB 43.182 43.182 41.443 1.739 RESID 78 (N): N 117.194 117.194 119.406 -2.212 RESID 78 (N): HA 4.344 4.344 4.394 -0.050 RESID 78 (N): CA 55.572 55.572 54.291 1.281 RESID 78 (N): CB 37.867 37.867 37.332 0.535 RESID 78 (N): H 7.365 7.365 8.076 -0.711 RESID 79 (G): N 113.761 113.761 108.582 5.179 RESID 79 (G): CA 45.708 45.708 44.874 0.834 RESID 79 (G): H 7.984 7.984 8.224 -0.240 RESID 80 (I): N 120.929 120.929 116.122 4.807 RESID 80 (I): HA 4.014 4.014 4.860 -0.846 RESID 80 (I): CA 61.916 61.916 59.153 2.764 RESID 80 (I): CB 37.786 37.786 41.171 -3.385 RESID 80 (I): H 7.608 7.608 7.608 0.000 RESID 81 (K): N 123.780 123.780 122.344 1.436 RESID 81 (K): HA 4.373 4.373 4.477 -0.104 RESID 81 (K): CA 56.191 56.191 56.001 0.191 RESID 81 (K): CB 33.566 33.566 33.050 0.516 RESID 81 (K): H 8.403 8.403 8.246 0.157 RESID 82 (L): N 123.379 123.379 118.379 5.000 RESID 82 (L): H 8.005 8.005 8.658 -0.653 RESID 83 (Y): HA 4.017 4.017 4.579 -0.562 RESID 83 (Y): CA 59.067 59.067 58.764 0.304 RESID 83 (Y): CB 35.388 35.388 40.457 -5.069 RESID 84 (G): N 101.910 101.910 105.887 -3.977 RESID 84 (G): CA 45.257 45.257 45.688 -0.430 RESID 84 (G): H 8.529 8.529 8.926 -0.397 RESID 85 (R): N 122.603 122.603 122.249 0.354 RESID 85 (R): HA 5.097 5.097 4.747 0.350 RESID 85 (R): CA 52.822 52.822 52.794 0.028 RESID 85 (R): CB 33.098 33.098 30.368 2.730 RESID 85 (R): H 7.702 7.702 7.691 0.011 RESID 86 (P): HA 4.574 4.574 4.305 0.269 RESID 86 (P): CA 61.715 61.715 62.474 -0.759 RESID 86 (P): CB 31.935 31.935 32.392 -0.457 RESID 87 (I): N 121.380 121.380 124.020 -2.640 RESID 87 (I): HA 4.604 4.604 3.848 0.756 RESID 87 (I): CA 62.152 62.152 60.915 1.237 RESID 87 (I): CB 38.662 38.662 37.152 1.510 RESID 87 (I): H 8.704 8.704 8.744 -0.040 RESID 88 (K): N 123.494 123.494 130.083 -6.589 RESID 88 (K): HA 4.953 4.953 4.736 0.217 RESID 88 (K): CA 54.448 54.448 54.022 0.426 RESID 88 (K): CB 34.341 34.341 33.586 0.755 RESID 88 (K): H 7.937 7.937 8.828 -0.891 RESID 89 (I): N 127.611 127.611 127.668 -0.057 RESID 89 (I): HA 5.085 5.085 4.637 0.448 RESID 89 (I): CA 60.925 60.925 61.673 -0.748 RESID 89 (I): CB 39.108 39.108 38.827 0.282 RESID 89 (I): H 8.854 8.854 8.762 0.092 RESID 90 (Q): N 124.381 124.381 125.875 -1.494 RESID 90 (Q): HA 4.747 4.747 4.944 -0.197 RESID 90 (Q): CA 54.322 54.322 54.069 0.253 RESID 90 (Q): CB 33.776 33.776 33.046 0.730 RESID 90 (Q): H 9.485 9.485 9.148 0.337 RESID 91 (F): N 121.091 121.091 118.265 2.826 RESID 91 (F): HA 4.645 4.645 5.042 -0.397 RESID 91 (F): CA 57.696 57.696 57.344 0.352 RESID 91 (F): CB 39.457 39.457 41.197 -1.740 RESID 91 (F): H 8.680 8.680 8.360 0.320 RESID 94 (G): CA 45.240 45.240 45.556 -0.316 RESID 95 (S): N 114.823 114.823 116.755 -1.932 RESID 95 (S): HA 4.018 4.018 4.607 -0.589 RESID 95 (S): CA 57.341 57.341 57.962 -0.620 RESID 95 (S): CB 64.102 64.102 63.892 0.210 RESID 95 (S): H 8.048 8.048 8.255 -0.207 RESID 98 (A): HA 4.525 4.525 4.558 -0.033 RESID 98 (A): CA 50.298 50.298 50.580 -0.282 RESID 98 (A): CB 18.359 18.359 19.605 -1.246 RESID 99 (P): HA 4.407 4.407 4.471 -0.064 RESID 99 (P): CA 63.189 63.189 62.685 0.504 RESID 99 (P): CB 32.066 32.066 32.369 -0.303 RESID 100 (Q): N 121.060 121.060 119.390 1.670 RESID 100 (Q): HA 4.342 4.342 4.216 0.126 RESID 100 (Q): CA 55.418 55.418 57.239 -1.821 RESID 100 (Q): CB 29.837 29.837 28.823 1.014 RESID 100 (Q): H 8.551 8.551 8.454 0.097 N HA C CA CB H RESID 4 (F): -2.887 -0.165 ----- 0.433 -1.224 -0.303 RESID 5 (E): 0.858 -0.300 ----- 1.755 -0.381 -0.241 RESID 6 (L): 0.601 -0.389 ----- 2.724 -1.216 0.535 RESID 7 (R): -1.247 0.023 ----- 1.185 -0.264 -0.299 RESID 9 (Q): ----- -0.336 ----- 3.019 -1.099 ----- RESID 10 (Q): 1.368 0.085 ----- 0.348 -0.024 -0.281 RESID 11 (A): 2.746 -0.189 ----- 2.430 -2.164 0.635 RESID 12 (L): -0.330 -0.251 ----- 2.105 -0.150 -0.523 RESID 13 (A): -1.906 -0.254 ----- 1.292 -1.684 -0.217 RESID 14 (E): 0.164 0.124 ----- -0.107 3.809 -0.664 RESID 15 (A): 5.471 -0.507 ----- 3.389 -3.459 0.429 RESID 16 (D): -2.851 -0.067 ----- 0.260 -1.682 -0.417 RESID 17 (R): ----- 0.240 ----- 0.118 -0.707 ----- RESID 18 (T): 2.264 0.827 ----- 0.140 0.536 0.031 RESID 19 (L): -4.227 0.325 ----- -0.675 2.361 -0.144 RESID 20 (F): -5.370 0.693 ----- -0.547 0.585 0.412 RESID 21 (V): -0.172 -0.323 ----- -0.158 -0.913 0.966 RESID 22 (G): 0.980 ----- ----- -0.164 ----- -0.212 RESID 23 (N): 0.784 0.063 ----- -0.750 0.794 0.473 RESID 24 (L): -5.775 -0.085 ----- -1.543 0.666 -0.308 RESID 25 (E): 3.822 0.065 ----- -0.664 -0.015 -0.190 RESID 26 (T): 3.813 -0.132 ----- 0.439 -0.147 -0.009 RESID 27 (K): -4.013 -0.303 ----- 3.107 0.659 0.076 RESID 28 (V): -0.580 -0.173 ----- 2.238 -1.501 0.682 RESID 29 (T): 1.574 0.162 ----- -1.695 0.756 -0.776 RESID 30 (E): 0.088 -0.271 ----- -0.301 -0.083 0.403 RESID 31 (E): -0.785 -0.141 ----- 1.613 -0.977 0.095 RESID 32 (L): 0.830 0.078 ----- 0.901 0.326 0.161 RESID 33 (L): -3.498 0.269 ----- -0.913 0.999 -0.188 RESID 34 (F): 1.938 -0.370 ----- 0.723 0.042 0.239 RESID 35 (E): -1.725 0.113 ----- 0.264 0.319 0.100 RESID 36 (L): -0.657 0.199 ----- 0.501 1.078 0.642 RESID 37 (F): -1.714 -0.340 ----- 2.602 -0.338 0.392 RESID 38 (H): ----- ----- ----- ----- -1.312 ----- RESID 39 (Q): 0.569 -0.140 ----- 1.001 0.584 -0.242 RESID 40 (A): -1.171 -0.186 ----- -0.472 0.467 0.391 RESID 41 (G): 1.075 ----- ----- 0.025 ----- 0.306 RESID 43 (V): ----- -0.637 ----- 0.295 -0.186 ----- RESID 44 (I): -3.990 -0.080 ----- -1.676 -1.537 -0.183 RESID 45 (K): -1.894 -0.051 ----- 0.304 0.743 -0.084 RESID 46 (V): 2.553 0.047 ----- 0.061 0.728 0.050 RESID 47 (K): 1.795 0.233 ----- -1.104 1.466 -0.430 RESID 48 (I): 0.944 0.264 ----- 1.341 0.834 1.442 RESID 49 (P): ----- -0.253 ----- 0.545 0.349 ----- RESID 50 (K): -1.323 0.552 ----- -1.955 1.320 0.176 RESID 51 (D): -4.360 0.138 ----- -2.825 -0.920 0.141 RESID 52 (K): -3.061 0.039 ----- -0.015 -0.228 -0.121 RESID 53 (D): 0.919 0.100 ----- 1.033 0.542 0.168 RESID 54 (G): 0.590 ----- ----- -0.237 ----- 0.361 RESID 55 (K): 4.216 -0.094 ----- 1.357 -2.151 0.528 RESID 56 (P): ----- 0.064 ----- -0.014 1.308 ----- RESID 57 (K): 4.905 0.222 ----- -2.244 1.395 0.008 RESID 58 (Q): 2.855 0.230 ----- -0.949 0.429 -0.511 RESID 59 (F): 0.138 -0.064 ----- -1.315 0.261 -0.867 RESID 60 (A): -3.316 0.644 ----- -2.251 3.408 0.067 RESID 61 (F): -0.906 0.027 ----- -0.879 -2.778 0.134 RESID 62 (V): 4.024 -0.339 ----- 0.325 -1.499 -0.013 RESID 63 (N): 0.907 0.121 ----- -1.350 -0.112 -0.290 RESID 64 (F): 4.589 ----- ----- ----- ----- 1.149 RESID 71 (P): ----- -0.233 ----- 3.123 ----- ----- RESID 72 (Y): -10.829 0.409 ----- -1.812 -0.354 -2.878 RESID 73 (A): -1.109 -0.137 ----- 0.596 0.977 0.082 RESID 74 (M): -1.215 -0.235 ----- 1.202 -0.370 -0.023 RESID 75 (N): -0.781 -0.173 ----- 1.245 -1.030 0.264 RESID 76 (L): -1.278 0.226 ----- -0.584 2.267 0.394 RESID 77 (L): ----- 0.164 ----- -0.759 1.739 ----- RESID 78 (N): -2.212 -0.050 ----- 1.281 0.535 -0.711 RESID 79 (G): 5.179 ----- ----- 0.834 ----- -0.240 RESID 80 (I): 4.807 -0.846 ----- 2.764 -3.385 0.000 RESID 81 (K): 1.436 -0.104 ----- 0.191 0.516 0.157 RESID 82 (L): 5.000 ----- ----- ----- ----- -0.653 RESID 83 (Y): ----- -0.562 ----- 0.304 -5.069 ----- RESID 84 (G): -3.977 ----- ----- -0.430 ----- -0.397 RESID 85 (R): 0.354 0.350 ----- 0.028 2.730 0.011 RESID 86 (P): ----- 0.269 ----- -0.759 -0.457 ----- RESID 87 (I): -2.640 0.756 ----- 1.237 1.510 -0.040 RESID 88 (K): -6.589 0.217 ----- 0.426 0.755 -0.891 RESID 89 (I): -0.057 0.448 ----- -0.748 0.282 0.092 RESID 90 (Q): -1.494 -0.197 ----- 0.253 0.730 0.337 RESID 91 (F): 2.826 -0.397 ----- 0.352 -1.740 0.320 RESID 94 (G): ----- ----- ----- -0.316 ----- ----- RESID 95 (S): -1.932 -0.589 ----- -0.620 0.210 -0.207 RESID 98 (A): ----- -0.033 ----- -0.282 -1.246 ----- RESID 99 (P): ----- -0.064 ----- 0.504 -0.303 ----- RESID 100 (Q): 1.670 0.126 ----- -1.821 1.014 0.097 DATA CS_STAT_INFO N RMS: 3.055 ppm Count: 72 Average Difference: 0.184 +/- 3.071 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 89 Average Difference: 0.009 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.363 ppm Count: 83 Average Difference: -0.253 +/- 1.347 ppm DATA CS_STAT_INFO CB RMS: 1.468 ppm Count: 77 Average Difference: 0.056 +/- 1.477 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 72 Average Difference: 0.008 +/- 0.555 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.204 4.204 4.528 -0.324 RESID 3 (E): CA 57.868 57.868 56.501 1.367 RESID 3 (E): CB 29.724 29.724 29.744 -0.020 RESID 4 (F): N 119.740 119.740 124.821 -5.081 RESID 4 (F): HA 4.424 4.424 4.657 -0.233 RESID 4 (F): CA 59.181 59.181 58.519 0.662 RESID 4 (F): CB 39.244 39.244 40.797 -1.553 RESID 4 (F): H 8.308 8.308 8.610 -0.302 RESID 5 (E): N 121.100 121.100 120.623 0.477 RESID 5 (E): HA 4.143 4.143 4.331 -0.188 RESID 5 (E): CA 57.557 57.557 56.258 1.299 RESID 5 (E): CB 29.709 29.709 29.854 -0.145 RESID 5 (E): H 8.106 8.106 8.613 -0.507 RESID 6 (L): N 122.001 122.001 121.953 0.048 RESID 6 (L): HA 4.188 4.188 4.311 -0.123 RESID 6 (L): CA 56.559 56.559 54.747 1.812 RESID 6 (L): CB 41.866 41.866 41.984 -0.118 RESID 6 (L): H 8.143 8.143 7.572 0.571 RESID 7 (R): N 120.759 120.759 123.302 -2.543 RESID 7 (R): HA 4.195 4.195 4.311 -0.116 RESID 7 (R): CA 57.442 57.442 56.316 1.126 RESID 7 (R): CB 30.154 30.154 30.470 -0.316 RESID 7 (R): H 8.205 8.205 8.431 -0.226 RESID 9 (Q): HA 4.099 4.099 4.448 -0.349 RESID 9 (Q): CA 57.781 57.781 54.654 3.127 RESID 9 (Q): CB 30.151 30.151 31.601 -1.450 RESID 10 (Q): N 120.456 120.456 118.305 2.151 RESID 10 (Q): HA 4.163 4.163 4.208 -0.045 RESID 10 (Q): CA 57.276 57.276 56.310 0.966 RESID 10 (Q): CB 28.838 28.838 29.103 -0.265 RESID 10 (Q): H 8.300 8.300 8.633 -0.333 RESID 11 (A): N 123.706 123.706 122.118 1.588 RESID 11 (A): HA 4.223 4.223 4.545 -0.322 RESID 11 (A): CA 53.647 53.647 51.623 2.024 RESID 11 (A): CB 18.506 18.506 19.671 -1.165 RESID 11 (A): H 8.164 8.164 7.482 0.682 RESID 12 (L): N 120.921 120.921 116.658 4.263 RESID 12 (L): HA 4.194 4.194 4.839 -0.645 RESID 12 (L): CA 56.397 56.397 54.268 2.129 RESID 12 (L): CB 41.917 41.917 43.545 -1.628 RESID 12 (L): H 8.106 8.106 8.251 -0.145 RESID 13 (A): N 122.753 122.753 124.831 -2.078 RESID 13 (A): HA 4.241 4.241 4.595 -0.354 RESID 13 (A): CA 53.807 53.807 51.246 2.561 RESID 13 (A): CB 18.459 18.459 20.577 -2.118 RESID 13 (A): H 8.082 8.082 8.126 -0.044 RESID 14 (E): N 117.322 117.322 118.329 -1.007 RESID 14 (E): HA 4.145 4.145 4.504 -0.359 RESID 14 (E): CA 57.792 57.792 55.498 2.294 RESID 14 (E): CB 33.094 33.094 33.018 0.076 RESID 14 (E): H 8.061 8.061 8.859 -0.798 RESID 15 (A): N 124.763 124.763 125.696 -0.933 RESID 15 (A): HA 4.124 4.124 4.395 -0.271 RESID 15 (A): CA 54.878 54.878 53.059 1.819 RESID 15 (A): CB 18.338 18.338 19.301 -0.963 RESID 15 (A): H 8.187 8.187 8.569 -0.382 RESID 16 (D): N 116.873 116.873 121.379 -4.506 RESID 16 (D): HA 4.792 4.792 4.811 -0.019 RESID 16 (D): CA 55.590 55.590 53.826 1.764 RESID 16 (D): CB 40.570 40.570 44.789 -4.220 RESID 16 (D): H 8.265 8.265 8.668 -0.403 RESID 17 (R): HA 4.622 4.622 4.518 0.104 RESID 17 (R): CA 56.102 56.102 56.660 -0.558 RESID 17 (R): CB 31.110 31.110 31.573 -0.463 RESID 18 (T): N 116.427 116.427 114.850 1.577 RESID 18 (T): HA 5.705 5.705 5.182 0.523 RESID 18 (T): CA 61.803 61.803 61.554 0.249 RESID 18 (T): CB 71.287 71.287 71.746 -0.459 RESID 18 (T): H 7.746 7.746 8.335 -0.589 RESID 19 (L): N 123.139 123.139 121.898 1.241 RESID 19 (L): HA 5.032 5.032 4.829 0.203 RESID 19 (L): CA 53.216 53.216 53.923 -0.707 RESID 19 (L): CB 45.957 45.957 46.143 -0.186 RESID 19 (L): H 9.115 9.115 8.755 0.360 RESID 20 (F): N 123.458 123.458 127.762 -4.304 RESID 20 (F): HA 5.003 5.003 4.002 1.001 RESID 20 (F): CA 56.576 56.576 56.539 0.037 RESID 20 (F): CB 41.207 41.207 40.331 0.875 RESID 20 (F): H 8.698 8.698 8.751 -0.053 RESID 21 (V): N 127.543 127.543 126.292 1.251 RESID 21 (V): HA 4.477 4.477 4.530 -0.053 RESID 21 (V): CA 60.751 60.751 60.524 0.227 RESID 21 (V): CB 33.228 33.228 34.674 -1.446 RESID 21 (V): H 8.747 8.747 7.479 1.268 RESID 22 (G): N 112.849 112.849 111.311 1.538 RESID 22 (G): CA 43.109 43.109 42.790 0.319 RESID 22 (G): H 9.050 9.050 8.700 0.350 RESID 23 (N): N 116.374 116.374 115.161 1.213 RESID 23 (N): HA 4.443 4.443 4.363 0.080 RESID 23 (N): CA 53.356 53.356 54.044 -0.688 RESID 23 (N): CB 38.951 38.951 38.193 0.758 RESID 23 (N): H 8.775 8.775 8.196 0.579 RESID 24 (L): N 113.779 113.779 119.902 -6.123 RESID 24 (L): HA 4.165 4.165 4.225 -0.060 RESID 24 (L): CA 53.988 53.988 55.423 -1.435 RESID 24 (L): CB 42.470 42.470 41.474 0.996 RESID 24 (L): H 7.484 7.484 7.562 -0.078 RESID 25 (E): N 125.494 125.494 122.956 2.538 RESID 25 (E): HA 4.237 4.237 4.118 0.119 RESID 25 (E): CA 56.922 56.922 57.900 -0.978 RESID 25 (E): CB 30.184 30.184 30.453 -0.269 RESID 25 (E): H 8.614 8.614 8.932 -0.318 RESID 26 (T): N 117.323 117.323 115.733 1.590 RESID 26 (T): HA 3.929 3.929 4.018 -0.089 RESID 26 (T): CA 65.338 65.338 64.824 0.514 RESID 26 (T): CB 68.869 68.869 69.013 -0.144 RESID 26 (T): H 8.446 8.446 8.520 -0.074 RESID 27 (K): N 116.583 116.583 118.298 -1.715 RESID 27 (K): HA 3.969 3.969 4.459 -0.490 RESID 27 (K): CA 57.154 57.154 54.425 2.729 RESID 27 (K): CB 31.640 31.640 31.377 0.263 RESID 27 (K): H 7.815 7.815 7.659 0.156 RESID 28 (V): N 119.890 119.890 121.167 -1.277 RESID 28 (V): HA 3.688 3.688 3.906 -0.218 RESID 28 (V): CA 65.494 65.494 63.429 2.065 RESID 28 (V): CB 31.235 31.235 32.808 -1.573 RESID 28 (V): H 7.729 7.729 7.425 0.304 RESID 29 (T): N 115.174 115.174 113.244 1.930 RESID 29 (T): HA 4.710 4.710 4.557 0.153 RESID 29 (T): CA 58.801 58.801 60.578 -1.778 RESID 29 (T): CB 72.384 72.384 71.594 0.790 RESID 29 (T): H 6.839 6.839 7.640 -0.801 RESID 30 (E): N 120.999 120.999 120.798 0.201 RESID 30 (E): HA 3.649 3.649 4.088 -0.439 RESID 30 (E): CA 60.107 60.107 60.029 0.078 RESID 30 (E): CB 29.268 29.268 29.428 -0.160 RESID 30 (E): H 9.362 9.362 8.839 0.523 RESID 31 (E): N 117.782 117.782 119.135 -1.353 RESID 31 (E): HA 4.057 4.057 4.103 -0.046 RESID 31 (E): CA 60.557 60.557 59.105 1.452 RESID 31 (E): CB 28.222 28.222 29.178 -0.956 RESID 31 (E): H 8.855 8.855 8.650 0.205 RESID 32 (L): N 122.456 122.456 121.131 1.325 RESID 32 (L): HA 4.294 4.294 4.164 0.130 RESID 32 (L): CA 58.180 58.180 57.370 0.810 RESID 32 (L): CB 42.307 42.307 41.992 0.315 RESID 32 (L): H 7.873 7.873 7.469 0.404 RESID 33 (L): N 116.678 116.678 119.330 -2.652 RESID 33 (L): HA 4.143 4.143 3.908 0.235 RESID 33 (L): CA 57.557 57.557 58.300 -0.743 RESID 33 (L): CB 42.668 42.668 41.782 0.886 RESID 33 (L): H 7.705 7.705 8.154 -0.449 RESID 34 (F): N 121.458 121.458 120.285 1.173 RESID 34 (F): HA 3.787 3.787 4.146 -0.359 RESID 34 (F): CA 62.606 62.606 61.828 0.778 RESID 34 (F): CB 39.466 39.466 39.479 -0.013 RESID 34 (F): H 9.047 9.047 8.662 0.385 RESID 35 (E): N 117.448 117.448 118.420 -0.972 RESID 35 (E): HA 4.081 4.081 4.017 0.064 RESID 35 (E): CA 59.195 59.195 58.965 0.230 RESID 35 (E): CB 29.744 29.744 29.398 0.346 RESID 35 (E): H 7.937 7.937 8.102 -0.165 RESID 36 (L): N 119.947 119.947 119.865 0.082 RESID 36 (L): HA 4.144 4.144 4.092 0.052 RESID 36 (L): CA 57.880 57.880 57.047 0.833 RESID 36 (L): CB 43.212 43.212 42.187 1.025 RESID 36 (L): H 8.247 8.247 7.109 1.138 RESID 37 (F): N 114.426 114.426 116.796 -2.370 RESID 37 (F): HA 4.032 4.032 4.405 -0.373 RESID 37 (F): CA 62.338 62.338 60.008 2.329 RESID 37 (F): CB 37.658 37.658 37.893 -0.235 RESID 37 (F): H 8.854 8.854 8.544 0.310 RESID 38 (H): CB 28.380 28.380 29.668 -1.288 RESID 39 (Q): N 116.348 116.348 116.992 -0.644 RESID 39 (Q): HA 4.087 4.087 4.175 -0.088 RESID 39 (Q): CA 58.184 58.184 57.465 0.719 RESID 39 (Q): CB 29.694 29.694 28.992 0.702 RESID 39 (Q): H 7.461 7.461 7.708 -0.247 RESID 40 (A): N 118.672 118.672 118.828 -0.156 RESID 40 (A): HA 4.451 4.451 4.666 -0.215 RESID 40 (A): CA 51.865 51.865 52.144 -0.279 RESID 40 (A): CB 20.137 20.137 19.633 0.504 RESID 40 (A): H 8.045 8.045 7.554 0.491 RESID 41 (G): N 108.455 108.455 107.162 1.293 RESID 41 (G): CA 44.335 44.335 44.571 -0.236 RESID 41 (G): H 7.644 7.644 7.329 0.315 RESID 43 (V): HA 3.826 3.826 3.357 0.469 RESID 43 (V): CA 61.767 61.767 62.376 -0.609 RESID 43 (V): CB 34.452 34.452 31.701 2.751 RESID 44 (I): N 124.415 124.415 127.543 -3.128 RESID 44 (I): HA 4.165 4.165 4.073 0.092 RESID 44 (I): CA 61.615 61.615 63.921 -2.306 RESID 44 (I): CB 37.807 37.807 38.625 -0.818 RESID 44 (I): H 8.882 8.882 8.437 0.445 RESID 45 (K): N 116.560 116.560 118.155 -1.595 RESID 45 (K): HA 4.675 4.675 4.645 0.030 RESID 45 (K): CA 55.730 55.730 55.393 0.337 RESID 45 (K): CB 35.879 35.879 35.001 0.878 RESID 45 (K): H 7.466 7.466 7.488 -0.022 RESID 46 (V): N 122.821 122.821 121.708 1.113 RESID 46 (V): HA 4.728 4.728 4.846 -0.118 RESID 46 (V): CA 61.005 61.005 60.874 0.131 RESID 46 (V): CB 34.728 34.728 34.046 0.682 RESID 46 (V): H 8.662 8.662 8.565 0.097 RESID 47 (K): N 125.397 125.397 126.671 -1.274 RESID 47 (K): HA 4.893 4.893 4.967 -0.074 RESID 47 (K): CA 53.717 53.717 54.487 -0.770 RESID 47 (K): CB 36.707 36.707 35.394 1.313 RESID 47 (K): H 8.641 8.641 9.235 -0.594 RESID 48 (I): N 129.131 129.131 128.127 1.004 RESID 48 (I): HA 4.812 4.812 4.651 0.161 RESID 48 (I): CA 58.595 58.595 57.379 1.216 RESID 48 (I): CB 39.278 39.278 38.732 0.546 RESID 48 (I): H 9.727 9.727 8.693 1.034 RESID 49 (P): HA 4.376 4.376 4.625 -0.249 RESID 49 (P): CA 62.653 62.653 62.251 0.402 RESID 49 (P): CB 33.096 33.096 32.708 0.388 RESID 50 (K): N 117.247 117.247 119.163 -1.916 RESID 50 (K): HA 4.920 4.920 4.396 0.524 RESID 50 (K): CA 53.878 53.878 55.439 -1.561 RESID 50 (K): CB 36.073 36.073 35.314 0.759 RESID 50 (K): H 8.290 8.290 8.104 0.186 RESID 51 (D): N 121.090 121.090 125.523 -4.433 RESID 51 (D): HA 4.642 4.642 4.493 0.149 RESID 51 (D): CA 52.265 52.265 54.821 -2.556 RESID 51 (D): CB 41.700 41.700 42.600 -0.900 RESID 51 (D): H 8.867 8.867 8.795 0.072 RESID 52 (K): N 118.114 118.114 121.893 -3.779 RESID 52 (K): HA 4.137 4.137 4.075 0.062 RESID 52 (K): CA 58.561 58.561 58.739 -0.178 RESID 52 (K): CB 31.724 31.724 31.965 -0.241 RESID 52 (K): H 8.571 8.571 8.688 -0.117 RESID 53 (D): N 118.925 118.925 117.714 1.211 RESID 53 (D): HA 4.822 4.822 4.561 0.261 RESID 53 (D): CA 54.070 54.070 53.665 0.405 RESID 53 (D): CB 41.632 41.632 40.871 0.761 RESID 53 (D): H 8.201 8.201 7.910 0.291 RESID 54 (G): N 108.767 108.767 107.489 1.278 RESID 54 (G): CA 45.294 45.294 45.299 -0.005 RESID 54 (G): H 8.292 8.292 7.820 0.472 RESID 55 (K): N 123.673 123.673 119.181 4.492 RESID 55 (K): HA 4.664 4.664 4.698 -0.034 RESID 55 (K): CA 53.737 53.737 52.529 1.208 RESID 55 (K): CB 31.779 31.779 34.082 -2.303 RESID 55 (K): H 8.379 8.379 7.670 0.709 RESID 56 (P): HA 4.523 4.523 4.462 0.061 RESID 56 (P): CA 63.238 63.238 63.307 -0.069 RESID 56 (P): CB 32.665 32.665 31.624 1.041 RESID 57 (K): N 121.544 121.544 116.788 4.756 RESID 57 (K): HA 4.263 4.263 4.007 0.256 RESID 57 (K): CA 55.289 55.289 57.233 -1.944 RESID 57 (K): CB 32.036 32.036 30.362 1.674 RESID 57 (K): H 8.285 8.285 8.196 0.089 RESID 58 (Q): N 115.383 115.383 112.770 2.613 RESID 58 (Q): HA 4.346 4.346 4.154 0.192 RESID 58 (Q): CA 56.030 56.030 57.048 -1.018 RESID 58 (Q): CB 27.422 27.422 27.152 0.270 RESID 58 (Q): H 8.023 8.023 8.542 -0.519 RESID 59 (F): N 114.807 114.807 113.774 1.033 RESID 59 (F): HA 5.138 5.138 5.180 -0.042 RESID 59 (F): CA 54.994 54.994 56.132 -1.138 RESID 59 (F): CB 42.199 42.199 42.044 0.155 RESID 59 (F): H 7.020 7.020 7.806 -0.786 RESID 60 (A): N 116.568 116.568 121.468 -4.900 RESID 60 (A): HA 5.037 5.037 4.778 0.259 RESID 60 (A): CA 49.032 49.032 51.649 -2.617 RESID 60 (A): CB 25.505 25.505 22.544 2.961 RESID 60 (A): H 8.651 8.651 8.891 -0.240 RESID 61 (F): N 115.303 115.303 116.168 -0.865 RESID 61 (F): HA 5.556 5.556 5.500 0.056 RESID 61 (F): CA 55.844 55.844 57.372 -1.528 RESID 61 (F): CB 41.864 41.864 44.425 -2.561 RESID 61 (F): H 8.693 8.693 8.833 -0.140 RESID 62 (V): N 123.431 123.431 121.356 2.075 RESID 62 (V): HA 4.214 4.214 4.679 -0.465 RESID 62 (V): CA 61.261 61.261 60.925 0.336 RESID 62 (V): CB 34.004 34.004 34.431 -0.427 RESID 62 (V): H 8.919 8.919 8.899 0.020 RESID 63 (N): N 124.921 124.921 123.417 1.504 RESID 63 (N): HA 5.405 5.405 5.284 0.121 RESID 63 (N): CA 51.879 51.879 52.912 -1.033 RESID 63 (N): CB 41.433 41.433 41.289 0.144 RESID 63 (N): H 8.739 8.739 8.945 -0.206 RESID 64 (F): N 124.871 124.871 122.405 2.466 RESID 64 (F): H 9.366 9.366 9.182 0.184 RESID 71 (P): HA 4.337 4.337 4.646 -0.309 RESID 71 (P): CA 65.335 65.335 61.823 3.512 RESID 72 (Y): N 117.100 117.100 123.971 -6.871 RESID 72 (Y): HA 4.417 4.417 3.930 0.487 RESID 72 (Y): CA 60.059 60.059 62.356 -2.297 RESID 72 (Y): CB 38.417 38.417 38.394 0.023 RESID 72 (Y): H 6.552 6.552 7.739 -1.187 RESID 73 (A): N 120.670 120.670 121.362 -0.692 RESID 73 (A): HA 3.689 3.689 4.063 -0.374 RESID 73 (A): CA 55.419 55.419 54.800 0.619 RESID 73 (A): CB 19.298 19.298 18.184 1.114 RESID 73 (A): H 8.655 8.655 8.555 0.100 RESID 74 (M): N 114.988 114.988 117.220 -2.232 RESID 74 (M): HA 3.976 3.976 4.227 -0.251 RESID 74 (M): CA 59.048 59.048 57.617 1.431 RESID 74 (M): CB 31.881 31.881 32.487 -0.606 RESID 74 (M): H 7.871 7.871 7.885 -0.014 RESID 75 (N): N 115.658 115.658 117.019 -1.361 RESID 75 (N): HA 4.461 4.461 4.658 -0.197 RESID 75 (N): CA 55.695 55.695 54.435 1.260 RESID 75 (N): CB 38.867 38.867 39.898 -1.031 RESID 75 (N): H 7.672 7.672 7.679 -0.007 RESID 76 (L): N 119.070 119.070 120.793 -1.723 RESID 76 (L): HA 4.093 4.093 4.147 -0.054 RESID 76 (L): CA 57.186 57.186 57.527 -0.341 RESID 76 (L): CB 44.334 44.334 42.173 2.161 RESID 76 (L): H 8.314 8.314 7.769 0.545 RESID 77 (L): HA 4.460 4.460 4.398 0.062 RESID 77 (L): CA 54.368 54.368 54.857 -0.489 RESID 77 (L): CB 43.182 43.182 41.502 1.680 RESID 78 (N): N 117.194 117.194 118.353 -1.159 RESID 78 (N): HA 4.344 4.344 4.506 -0.162 RESID 78 (N): CA 55.572 55.572 54.252 1.321 RESID 78 (N): CB 37.867 37.867 37.546 0.321 RESID 78 (N): H 7.365 7.365 8.515 -1.150 RESID 79 (G): N 113.761 113.761 106.255 7.506 RESID 79 (G): CA 45.708 45.708 44.857 0.851 RESID 79 (G): H 7.984 7.984 8.119 -0.135 RESID 80 (I): N 120.929 120.929 116.057 4.872 RESID 80 (I): HA 4.014 4.014 4.863 -0.849 RESID 80 (I): CA 61.916 61.916 59.077 2.839 RESID 80 (I): CB 37.786 37.786 41.292 -3.506 RESID 80 (I): H 7.608 7.608 7.594 0.014 RESID 81 (K): N 123.780 123.780 122.108 1.672 RESID 81 (K): HA 4.373 4.373 4.569 -0.196 RESID 81 (K): CA 56.191 56.191 55.590 0.601 RESID 81 (K): CB 33.566 33.566 33.306 0.260 RESID 81 (K): H 8.403 8.403 8.199 0.204 RESID 82 (L): N 123.379 123.379 119.931 3.448 RESID 82 (L): H 8.005 8.005 8.789 -0.784 RESID 83 (Y): HA 4.017 4.017 4.567 -0.550 RESID 83 (Y): CA 59.067 59.067 59.016 0.052 RESID 83 (Y): CB 35.388 35.388 39.975 -4.587 RESID 84 (G): N 101.910 101.910 105.069 -3.159 RESID 84 (G): CA 45.257 45.257 44.946 0.311 RESID 84 (G): H 8.529 8.529 8.781 -0.252 RESID 85 (R): N 122.603 122.603 122.248 0.355 RESID 85 (R): HA 5.097 5.097 4.772 0.325 RESID 85 (R): CA 52.822 52.822 53.193 -0.371 RESID 85 (R): CB 33.098 33.098 30.688 2.410 RESID 85 (R): H 7.702 7.702 8.333 -0.631 RESID 86 (P): HA 4.574 4.574 4.352 0.222 RESID 86 (P): CA 61.715 61.715 62.213 -0.498 RESID 86 (P): CB 31.935 31.935 32.351 -0.416 RESID 87 (I): N 121.380 121.380 125.642 -4.262 RESID 87 (I): HA 4.604 4.604 3.769 0.835 RESID 87 (I): CA 62.152 62.152 61.676 0.476 RESID 87 (I): CB 38.662 38.662 36.823 1.839 RESID 87 (I): H 8.704 8.704 8.640 0.064 RESID 88 (K): N 123.494 123.494 130.013 -6.519 RESID 88 (K): HA 4.953 4.953 4.728 0.225 RESID 88 (K): CA 54.448 54.448 54.072 0.376 RESID 88 (K): CB 34.341 34.341 33.743 0.598 RESID 88 (K): H 7.937 7.937 8.475 -0.538 RESID 89 (I): N 127.611 127.611 127.132 0.479 RESID 89 (I): HA 5.085 5.085 4.262 0.823 RESID 89 (I): CA 60.925 60.925 61.879 -0.954 RESID 89 (I): CB 39.108 39.108 39.115 -0.007 RESID 89 (I): H 8.854 8.854 8.707 0.147 RESID 90 (Q): N 124.381 124.381 123.198 1.183 RESID 90 (Q): HA 4.747 4.747 4.775 -0.028 RESID 90 (Q): CA 54.322 54.322 53.561 0.761 RESID 90 (Q): CB 33.776 33.776 33.047 0.729 RESID 90 (Q): H 9.485 9.485 8.712 0.773 RESID 91 (F): N 121.091 121.091 118.842 2.249 RESID 91 (F): HA 4.645 4.645 4.977 -0.332 RESID 91 (F): CA 57.696 57.696 56.332 1.364 RESID 91 (F): CB 39.457 39.457 40.705 -1.248 RESID 91 (F): H 8.680 8.680 8.373 0.307 RESID 94 (G): CA 45.240 45.240 44.637 0.603 RESID 95 (S): N 114.823 114.823 114.608 0.215 RESID 95 (S): HA 4.018 4.018 4.615 -0.597 RESID 95 (S): CA 57.341 57.341 57.376 -0.035 RESID 95 (S): CB 64.102 64.102 64.006 0.096 RESID 95 (S): H 8.048 8.048 8.365 -0.317 RESID 98 (A): HA 4.525 4.525 4.733 -0.208 RESID 98 (A): CA 50.298 50.298 51.039 -0.741 RESID 98 (A): CB 18.359 18.359 18.237 0.122 RESID 99 (P): HA 4.407 4.407 4.512 -0.105 RESID 99 (P): CA 63.189 63.189 62.669 0.520 RESID 99 (P): CB 32.066 32.066 32.265 -0.199 RESID 100 (Q): N 121.060 121.060 117.138 3.922 RESID 100 (Q): HA 4.342 4.342 4.431 -0.089 RESID 100 (Q): CA 55.418 55.418 55.832 -0.414 RESID 100 (Q): CB 29.837 29.837 30.557 -0.720 RESID 100 (Q): H 8.551 8.551 8.607 -0.056 N HA C CA CB H RESID 4 (F): -5.081 -0.233 ----- 0.662 -1.553 -0.302 RESID 5 (E): 0.477 -0.188 ----- 1.299 -0.145 -0.507 RESID 6 (L): 0.048 -0.123 ----- 1.812 -0.118 0.571 RESID 7 (R): -2.543 -0.116 ----- 1.126 -0.316 -0.226 RESID 9 (Q): ----- -0.349 ----- 3.127 -1.450 ----- RESID 10 (Q): 2.151 -0.045 ----- 0.966 -0.265 -0.333 RESID 11 (A): 1.588 -0.322 ----- 2.024 -1.165 0.682 RESID 12 (L): 4.263 -0.645 ----- 2.129 -1.628 -0.145 RESID 13 (A): -2.078 -0.354 ----- 2.561 -2.118 -0.044 RESID 14 (E): -1.007 -0.359 ----- 2.294 0.076 -0.798 RESID 15 (A): -0.933 -0.271 ----- 1.819 -0.963 -0.382 RESID 16 (D): -4.506 -0.019 ----- 1.764 -4.220 -0.403 RESID 17 (R): ----- 0.104 ----- -0.558 -0.463 ----- RESID 18 (T): 1.577 0.523 ----- 0.249 -0.459 -0.589 RESID 19 (L): 1.241 0.203 ----- -0.707 -0.186 0.360 RESID 20 (F): -4.304 1.001 ----- 0.037 0.875 -0.053 RESID 21 (V): 1.251 -0.053 ----- 0.227 -1.446 1.268 RESID 22 (G): 1.538 ----- ----- 0.319 ----- 0.350 RESID 23 (N): 1.213 0.080 ----- -0.688 0.758 0.579 RESID 24 (L): -6.123 -0.060 ----- -1.435 0.996 -0.078 RESID 25 (E): 2.538 0.119 ----- -0.978 -0.269 -0.318 RESID 26 (T): 1.590 -0.089 ----- 0.514 -0.144 -0.074 RESID 27 (K): -1.715 -0.490 ----- 2.729 0.263 0.156 RESID 28 (V): -1.277 -0.218 ----- 2.065 -1.573 0.304 RESID 29 (T): 1.930 0.153 ----- -1.778 0.790 -0.801 RESID 30 (E): 0.201 -0.439 ----- 0.078 -0.160 0.523 RESID 31 (E): -1.353 -0.046 ----- 1.452 -0.956 0.205 RESID 32 (L): 1.325 0.130 ----- 0.810 0.315 0.404 RESID 33 (L): -2.652 0.235 ----- -0.743 0.886 -0.449 RESID 34 (F): 1.173 -0.359 ----- 0.778 -0.013 0.385 RESID 35 (E): -0.972 0.064 ----- 0.230 0.346 -0.165 RESID 36 (L): 0.082 0.052 ----- 0.833 1.025 1.138 RESID 37 (F): -2.370 -0.373 ----- 2.329 -0.235 0.310 RESID 38 (H): ----- ----- ----- ----- -1.288 ----- RESID 39 (Q): -0.644 -0.088 ----- 0.719 0.702 -0.247 RESID 40 (A): -0.156 -0.215 ----- -0.279 0.504 0.491 RESID 41 (G): 1.293 ----- ----- -0.236 ----- 0.315 RESID 43 (V): ----- 0.469 ----- -0.609 2.751 ----- RESID 44 (I): -3.128 0.092 ----- -2.306 -0.818 0.445 RESID 45 (K): -1.595 0.030 ----- 0.337 0.878 -0.022 RESID 46 (V): 1.113 -0.118 ----- 0.131 0.682 0.097 RESID 47 (K): -1.274 -0.074 ----- -0.770 1.313 -0.594 RESID 48 (I): 1.004 0.161 ----- 1.216 0.546 1.034 RESID 49 (P): ----- -0.249 ----- 0.402 0.388 ----- RESID 50 (K): -1.916 0.524 ----- -1.561 0.759 0.186 RESID 51 (D): -4.433 0.149 ----- -2.556 -0.900 0.072 RESID 52 (K): -3.779 0.062 ----- -0.178 -0.241 -0.117 RESID 53 (D): 1.211 0.261 ----- 0.405 0.761 0.291 RESID 54 (G): 1.278 ----- ----- -0.005 ----- 0.472 RESID 55 (K): 4.492 -0.034 ----- 1.208 -2.303 0.709 RESID 56 (P): ----- 0.061 ----- -0.069 1.041 ----- RESID 57 (K): 4.756 0.256 ----- -1.944 1.674 0.089 RESID 58 (Q): 2.613 0.192 ----- -1.018 0.270 -0.519 RESID 59 (F): 1.033 -0.042 ----- -1.138 0.155 -0.786 RESID 60 (A): -4.900 0.259 ----- -2.617 2.961 -0.240 RESID 61 (F): -0.865 0.056 ----- -1.528 -2.561 -0.140 RESID 62 (V): 2.075 -0.465 ----- 0.336 -0.427 0.020 RESID 63 (N): 1.504 0.121 ----- -1.033 0.144 -0.206 RESID 64 (F): 2.466 ----- ----- ----- ----- 0.184 RESID 71 (P): ----- -0.309 ----- 3.512 ----- ----- RESID 72 (Y): -6.871 0.487 ----- -2.297 0.023 -1.187 RESID 73 (A): -0.692 -0.374 ----- 0.619 1.114 0.100 RESID 74 (M): -2.232 -0.251 ----- 1.431 -0.606 -0.014 RESID 75 (N): -1.361 -0.197 ----- 1.260 -1.031 -0.007 RESID 76 (L): -1.723 -0.054 ----- -0.341 2.161 0.545 RESID 77 (L): ----- 0.062 ----- -0.489 1.680 ----- RESID 78 (N): -1.159 -0.162 ----- 1.321 0.321 -1.150 RESID 79 (G): 7.506 ----- ----- 0.851 ----- -0.135 RESID 80 (I): 4.872 -0.849 ----- 2.839 -3.506 0.014 RESID 81 (K): 1.672 -0.196 ----- 0.601 0.260 0.204 RESID 82 (L): 3.448 ----- ----- ----- ----- -0.784 RESID 83 (Y): ----- -0.550 ----- 0.052 -4.587 ----- RESID 84 (G): -3.159 ----- ----- 0.311 ----- -0.252 RESID 85 (R): 0.355 0.325 ----- -0.371 2.410 -0.631 RESID 86 (P): ----- 0.222 ----- -0.498 -0.416 ----- RESID 87 (I): -4.262 0.835 ----- 0.476 1.839 0.064 RESID 88 (K): -6.519 0.225 ----- 0.376 0.598 -0.538 RESID 89 (I): 0.479 0.823 ----- -0.954 -0.007 0.147 RESID 90 (Q): 1.183 -0.028 ----- 0.761 0.729 0.773 RESID 91 (F): 2.249 -0.332 ----- 1.364 -1.248 0.307 RESID 94 (G): ----- ----- ----- 0.603 ----- ----- RESID 95 (S): 0.215 -0.597 ----- -0.035 0.096 -0.317 RESID 98 (A): ----- -0.208 ----- -0.741 0.122 ----- RESID 99 (P): ----- -0.105 ----- 0.520 -0.199 ----- RESID 100 (Q): 3.922 -0.089 ----- -0.414 -0.720 -0.056 DATA CS_STAT_INFO N RMS: 2.836 ppm Count: 72 Average Difference: 0.176 +/- 2.851 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 89 Average Difference: 0.014 +/- 0.339 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: 1.345 ppm Count: 83 Average Difference: -0.318 +/- 1.315 ppm DATA CS_STAT_INFO CB RMS: 1.349 ppm Count: 77 Average Difference: 0.098 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 72 Average Difference: -0.003 +/- 0.492 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.204 4.204 4.099 0.105 RESID 3 (E): CA 57.868 57.868 56.636 1.232 RESID 3 (E): CB 29.724 29.724 29.681 0.043 RESID 4 (F): N 119.740 119.740 122.856 -3.116 RESID 4 (F): HA 4.424 4.424 4.553 -0.129 RESID 4 (F): CA 59.181 59.181 59.303 -0.123 RESID 4 (F): CB 39.244 39.244 39.683 -0.439 RESID 4 (F): H 8.308 8.308 8.698 -0.390 RESID 5 (E): N 121.100 121.100 121.732 -0.632 RESID 5 (E): HA 4.143 4.143 4.178 -0.035 RESID 5 (E): CA 57.557 57.557 54.711 2.846 RESID 5 (E): CB 29.709 29.709 28.468 1.241 RESID 5 (E): H 8.106 8.106 8.394 -0.288 RESID 6 (L): N 122.001 122.001 121.366 0.635 RESID 6 (L): HA 4.188 4.188 4.114 0.074 RESID 6 (L): CA 56.559 56.559 54.724 1.835 RESID 6 (L): CB 41.866 41.866 42.586 -0.720 RESID 6 (L): H 8.143 8.143 7.471 0.672 RESID 7 (R): N 120.759 120.759 122.584 -1.825 RESID 7 (R): HA 4.195 4.195 4.136 0.059 RESID 7 (R): CA 57.442 57.442 56.514 0.928 RESID 7 (R): CB 30.154 30.154 29.985 0.169 RESID 7 (R): H 8.205 8.205 8.417 -0.212 RESID 9 (Q): HA 4.099 4.099 4.461 -0.362 RESID 9 (Q): CA 57.781 57.781 56.409 1.372 RESID 9 (Q): CB 30.151 30.151 29.650 0.501 RESID 10 (Q): N 120.456 120.456 119.160 1.296 RESID 10 (Q): HA 4.163 4.163 4.293 -0.130 RESID 10 (Q): CA 57.276 57.276 56.377 0.899 RESID 10 (Q): CB 28.838 28.838 29.264 -0.426 RESID 10 (Q): H 8.300 8.300 8.192 0.108 RESID 11 (A): N 123.706 123.706 120.846 2.860 RESID 11 (A): HA 4.223 4.223 4.413 -0.190 RESID 11 (A): CA 53.647 53.647 51.429 2.218 RESID 11 (A): CB 18.506 18.506 20.013 -1.507 RESID 11 (A): H 8.164 8.164 7.428 0.736 RESID 12 (L): N 120.921 120.921 120.393 0.528 RESID 12 (L): HA 4.194 4.194 4.130 0.064 RESID 12 (L): CA 56.397 56.397 54.813 1.584 RESID 12 (L): CB 41.917 41.917 42.325 -0.408 RESID 12 (L): H 8.106 8.106 8.132 -0.026 RESID 13 (A): N 122.753 122.753 124.185 -1.432 RESID 13 (A): HA 4.241 4.241 4.133 0.108 RESID 13 (A): CA 53.807 53.807 53.077 0.730 RESID 13 (A): CB 18.459 18.459 19.169 -0.710 RESID 13 (A): H 8.082 8.082 8.241 -0.159 RESID 14 (E): N 117.322 117.322 118.822 -1.500 RESID 14 (E): HA 4.145 4.145 4.012 0.133 RESID 14 (E): CA 57.792 57.792 56.301 1.491 RESID 14 (E): CB 33.094 33.094 28.397 4.697 RESID 14 (E): H 8.061 8.061 8.396 -0.335 RESID 15 (A): N 124.763 124.763 122.445 2.318 RESID 15 (A): HA 4.124 4.124 4.274 -0.150 RESID 15 (A): CA 54.878 54.878 52.465 2.413 RESID 15 (A): CB 18.338 18.338 19.629 -1.291 RESID 15 (A): H 8.187 8.187 8.127 0.060 RESID 16 (D): N 116.873 116.873 120.116 -3.243 RESID 16 (D): HA 4.792 4.792 4.707 0.085 RESID 16 (D): CA 55.590 55.590 53.252 2.338 RESID 16 (D): CB 40.570 40.570 43.186 -2.616 RESID 16 (D): H 8.265 8.265 8.375 -0.110 RESID 17 (R): HA 4.622 4.622 4.264 0.358 RESID 17 (R): CA 56.102 56.102 56.950 -0.848 RESID 17 (R): CB 31.110 31.110 30.345 0.765 RESID 18 (T): N 116.427 116.427 116.096 0.331 RESID 18 (T): HA 5.705 5.705 4.451 1.254 RESID 18 (T): CA 61.803 61.803 63.488 -1.685 RESID 18 (T): CB 71.287 71.287 69.426 1.861 RESID 18 (T): H 7.746 7.746 7.686 0.060 RESID 19 (L): N 123.139 123.139 128.834 -5.695 RESID 19 (L): HA 5.032 5.032 4.770 0.262 RESID 19 (L): CA 53.216 53.216 54.343 -1.127 RESID 19 (L): CB 45.957 45.957 43.329 2.628 RESID 19 (L): H 9.115 9.115 9.082 0.033 RESID 20 (F): N 123.458 123.458 128.475 -5.017 RESID 20 (F): HA 5.003 5.003 4.170 0.833 RESID 20 (F): CA 56.576 56.576 58.018 -1.442 RESID 20 (F): CB 41.207 41.207 40.475 0.732 RESID 20 (F): H 8.698 8.698 8.618 0.080 RESID 21 (V): N 127.543 127.543 125.940 1.603 RESID 21 (V): HA 4.477 4.477 4.779 -0.302 RESID 21 (V): CA 60.751 60.751 60.691 0.061 RESID 21 (V): CB 33.228 33.228 34.715 -1.487 RESID 21 (V): H 8.747 8.747 7.317 1.430 RESID 22 (G): N 112.849 112.849 111.731 1.118 RESID 22 (G): CA 43.109 43.109 43.047 0.062 RESID 22 (G): H 9.050 9.050 9.315 -0.265 RESID 23 (N): N 116.374 116.374 116.119 0.255 RESID 23 (N): HA 4.443 4.443 4.401 0.042 RESID 23 (N): CA 53.356 53.356 53.932 -0.576 RESID 23 (N): CB 38.951 38.951 37.926 1.025 RESID 23 (N): H 8.775 8.775 8.261 0.514 RESID 24 (L): N 113.779 113.779 118.311 -4.532 RESID 24 (L): HA 4.165 4.165 4.473 -0.308 RESID 24 (L): CA 53.988 53.988 54.479 -0.491 RESID 24 (L): CB 42.470 42.470 42.745 -0.275 RESID 24 (L): H 7.484 7.484 7.920 -0.436 RESID 25 (E): N 125.494 125.494 121.955 3.539 RESID 25 (E): HA 4.237 4.237 4.216 0.021 RESID 25 (E): CA 56.922 56.922 56.933 -0.011 RESID 25 (E): CB 30.184 30.184 30.596 -0.412 RESID 25 (E): H 8.614 8.614 8.728 -0.114 RESID 26 (T): N 117.323 117.323 113.065 4.258 RESID 26 (T): HA 3.929 3.929 4.038 -0.109 RESID 26 (T): CA 65.338 65.338 65.265 0.073 RESID 26 (T): CB 68.869 68.869 68.730 0.139 RESID 26 (T): H 8.446 8.446 8.481 -0.035 RESID 27 (K): N 116.583 116.583 119.466 -2.883 RESID 27 (K): HA 3.969 3.969 4.295 -0.326 RESID 27 (K): CA 57.154 57.154 54.517 2.637 RESID 27 (K): CB 31.640 31.640 31.658 -0.018 RESID 27 (K): H 7.815 7.815 7.332 0.482 RESID 28 (V): N 119.890 119.890 121.816 -1.926 RESID 28 (V): HA 3.688 3.688 4.054 -0.366 RESID 28 (V): CA 65.494 65.494 62.465 3.030 RESID 28 (V): CB 31.235 31.235 32.564 -1.329 RESID 28 (V): H 7.729 7.729 7.281 0.448 RESID 29 (T): N 115.174 115.174 114.900 0.274 RESID 29 (T): HA 4.710 4.710 4.686 0.024 RESID 29 (T): CA 58.801 58.801 60.610 -1.809 RESID 29 (T): CB 72.384 72.384 71.214 1.170 RESID 29 (T): H 6.839 6.839 7.922 -1.083 RESID 30 (E): N 120.999 120.999 120.388 0.611 RESID 30 (E): HA 3.649 3.649 3.924 -0.275 RESID 30 (E): CA 60.107 60.107 60.069 0.038 RESID 30 (E): CB 29.268 29.268 29.276 -0.008 RESID 30 (E): H 9.362 9.362 8.928 0.434 RESID 31 (E): N 117.782 117.782 118.488 -0.706 RESID 31 (E): HA 4.057 4.057 4.147 -0.090 RESID 31 (E): CA 60.557 60.557 58.987 1.570 RESID 31 (E): CB 28.222 28.222 29.125 -0.903 RESID 31 (E): H 8.855 8.855 8.763 0.092 RESID 32 (L): N 122.456 122.456 121.032 1.424 RESID 32 (L): HA 4.294 4.294 4.286 0.008 RESID 32 (L): CA 58.180 58.180 56.955 1.225 RESID 32 (L): CB 42.307 42.307 42.191 0.117 RESID 32 (L): H 7.873 7.873 7.757 0.116 RESID 33 (L): N 116.678 116.678 120.303 -3.625 RESID 33 (L): HA 4.143 4.143 3.969 0.174 RESID 33 (L): CA 57.557 57.557 58.432 -0.875 RESID 33 (L): CB 42.668 42.668 41.665 1.003 RESID 33 (L): H 7.705 7.705 7.888 -0.183 RESID 34 (F): N 121.458 121.458 118.248 3.210 RESID 34 (F): HA 3.787 3.787 4.158 -0.371 RESID 34 (F): CA 62.606 62.606 61.339 1.267 RESID 34 (F): CB 39.466 39.466 39.520 -0.054 RESID 34 (F): H 9.047 9.047 8.677 0.370 RESID 35 (E): N 117.448 117.448 117.927 -0.479 RESID 35 (E): HA 4.081 4.081 3.955 0.126 RESID 35 (E): CA 59.195 59.195 57.852 1.343 RESID 35 (E): CB 29.744 29.744 29.961 -0.217 RESID 35 (E): H 7.937 7.937 7.741 0.196 RESID 36 (L): N 119.947 119.947 121.601 -1.654 RESID 36 (L): HA 4.144 4.144 4.025 0.119 RESID 36 (L): CA 57.880 57.880 57.331 0.549 RESID 36 (L): CB 43.212 43.212 42.179 1.033 RESID 36 (L): H 8.247 8.247 7.822 0.425 RESID 37 (F): N 114.426 114.426 116.862 -2.436 RESID 37 (F): HA 4.032 4.032 4.527 -0.495 RESID 37 (F): CA 62.338 62.338 58.134 4.204 RESID 37 (F): CB 37.658 37.658 37.067 0.591 RESID 37 (F): H 8.854 8.854 8.323 0.531 RESID 38 (H): CB 28.380 28.380 29.726 -1.346 RESID 39 (Q): N 116.348 116.348 118.027 -1.679 RESID 39 (Q): HA 4.087 4.087 4.355 -0.268 RESID 39 (Q): CA 58.184 58.184 55.000 3.184 RESID 39 (Q): CB 29.694 29.694 29.465 0.229 RESID 39 (Q): H 7.461 7.461 8.336 -0.875 RESID 40 (A): N 118.672 118.672 123.246 -4.574 RESID 40 (A): HA 4.451 4.451 4.339 0.112 RESID 40 (A): CA 51.865 51.865 51.357 0.508 RESID 40 (A): CB 20.137 20.137 18.122 2.015 RESID 40 (A): H 8.045 8.045 7.556 0.489 RESID 41 (G): N 108.455 108.455 107.108 1.347 RESID 41 (G): CA 44.335 44.335 44.258 0.076 RESID 41 (G): H 7.644 7.644 7.215 0.429 RESID 43 (V): HA 3.826 3.826 3.984 -0.158 RESID 43 (V): CA 61.767 61.767 63.923 -2.156 RESID 43 (V): CB 34.452 34.452 32.357 2.095 RESID 44 (I): N 124.415 124.415 129.859 -5.444 RESID 44 (I): HA 4.165 4.165 4.182 -0.017 RESID 44 (I): CA 61.615 61.615 63.593 -1.978 RESID 44 (I): CB 37.807 37.807 38.769 -0.962 RESID 44 (I): H 8.882 8.882 9.118 -0.236 RESID 45 (K): N 116.560 116.560 117.685 -1.125 RESID 45 (K): HA 4.675 4.675 4.680 -0.005 RESID 45 (K): CA 55.730 55.730 55.822 -0.092 RESID 45 (K): CB 35.879 35.879 35.159 0.720 RESID 45 (K): H 7.466 7.466 7.841 -0.375 RESID 46 (V): N 122.821 122.821 119.999 2.822 RESID 46 (V): HA 4.728 4.728 4.749 -0.021 RESID 46 (V): CA 61.005 61.005 60.738 0.267 RESID 46 (V): CB 34.728 34.728 34.537 0.191 RESID 46 (V): H 8.662 8.662 8.482 0.180 RESID 47 (K): N 125.397 125.397 125.624 -0.227 RESID 47 (K): HA 4.893 4.893 4.676 0.217 RESID 47 (K): CA 53.717 53.717 54.506 -0.789 RESID 47 (K): CB 36.707 36.707 34.695 2.012 RESID 47 (K): H 8.641 8.641 9.028 -0.387 RESID 48 (I): N 129.131 129.131 128.253 0.878 RESID 48 (I): HA 4.812 4.812 4.503 0.309 RESID 48 (I): CA 58.595 58.595 57.303 1.292 RESID 48 (I): CB 39.278 39.278 37.995 1.283 RESID 48 (I): H 9.727 9.727 8.155 1.572 RESID 49 (P): HA 4.376 4.376 4.534 -0.158 RESID 49 (P): CA 62.653 62.653 62.331 0.322 RESID 49 (P): CB 33.096 33.096 32.437 0.659 RESID 50 (K): N 117.247 117.247 118.378 -1.131 RESID 50 (K): HA 4.920 4.920 4.371 0.549 RESID 50 (K): CA 53.878 53.878 55.736 -1.857 RESID 50 (K): CB 36.073 36.073 35.200 0.873 RESID 50 (K): H 8.290 8.290 8.121 0.169 RESID 51 (D): N 121.090 121.090 125.531 -4.441 RESID 51 (D): HA 4.642 4.642 4.530 0.112 RESID 51 (D): CA 52.265 52.265 54.837 -2.572 RESID 51 (D): CB 41.700 41.700 42.642 -0.942 RESID 51 (D): H 8.867 8.867 8.762 0.105 RESID 52 (K): N 118.114 118.114 121.825 -3.711 RESID 52 (K): HA 4.137 4.137 4.051 0.086 RESID 52 (K): CA 58.561 58.561 58.792 -0.231 RESID 52 (K): CB 31.724 31.724 31.935 -0.211 RESID 52 (K): H 8.571 8.571 8.725 -0.154 RESID 53 (D): N 118.925 118.925 117.964 0.961 RESID 53 (D): HA 4.822 4.822 4.592 0.230 RESID 53 (D): CA 54.070 54.070 53.786 0.284 RESID 53 (D): CB 41.632 41.632 41.247 0.385 RESID 53 (D): H 8.201 8.201 7.936 0.265 RESID 54 (G): N 108.767 108.767 107.085 1.682 RESID 54 (G): CA 45.294 45.294 45.181 0.113 RESID 54 (G): H 8.292 8.292 7.926 0.366 RESID 55 (K): N 123.673 123.673 119.215 4.458 RESID 55 (K): HA 4.664 4.664 4.710 -0.046 RESID 55 (K): CA 53.737 53.737 52.628 1.109 RESID 55 (K): CB 31.779 31.779 33.996 -2.217 RESID 55 (K): H 8.379 8.379 7.716 0.663 RESID 56 (P): HA 4.523 4.523 4.422 0.101 RESID 56 (P): CA 63.238 63.238 63.362 -0.124 RESID 56 (P): CB 32.665 32.665 31.580 1.085 RESID 57 (K): N 121.544 121.544 116.878 4.666 RESID 57 (K): HA 4.263 4.263 4.039 0.224 RESID 57 (K): CA 55.289 55.289 57.231 -1.942 RESID 57 (K): CB 32.036 32.036 30.250 1.786 RESID 57 (K): H 8.285 8.285 8.234 0.051 RESID 58 (Q): N 115.383 115.383 112.262 3.121 RESID 58 (Q): HA 4.346 4.346 4.063 0.283 RESID 58 (Q): CA 56.030 56.030 57.062 -1.032 RESID 58 (Q): CB 27.422 27.422 27.102 0.320 RESID 58 (Q): H 8.023 8.023 8.616 -0.593 RESID 59 (F): N 114.807 114.807 114.041 0.766 RESID 59 (F): HA 5.138 5.138 5.098 0.040 RESID 59 (F): CA 54.994 54.994 56.214 -1.220 RESID 59 (F): CB 42.199 42.199 41.878 0.321 RESID 59 (F): H 7.020 7.020 7.704 -0.684 RESID 60 (A): N 116.568 116.568 120.237 -3.669 RESID 60 (A): HA 5.037 5.037 4.466 0.571 RESID 60 (A): CA 49.032 49.032 51.264 -2.232 RESID 60 (A): CB 25.505 25.505 22.072 3.433 RESID 60 (A): H 8.651 8.651 8.738 -0.087 RESID 61 (F): N 115.303 115.303 115.166 0.137 RESID 61 (F): HA 5.556 5.556 5.527 0.029 RESID 61 (F): CA 55.844 55.844 56.918 -1.074 RESID 61 (F): CB 41.864 41.864 44.673 -2.809 RESID 61 (F): H 8.693 8.693 8.683 0.010 RESID 62 (V): N 123.431 123.431 119.310 4.121 RESID 62 (V): HA 4.214 4.214 4.525 -0.311 RESID 62 (V): CA 61.261 61.261 61.383 -0.122 RESID 62 (V): CB 34.004 34.004 34.951 -0.947 RESID 62 (V): H 8.919 8.919 9.034 -0.115 RESID 63 (N): N 124.921 124.921 124.010 0.911 RESID 63 (N): HA 5.405 5.405 5.157 0.248 RESID 63 (N): CA 51.879 51.879 52.528 -0.649 RESID 63 (N): CB 41.433 41.433 41.120 0.313 RESID 63 (N): H 8.739 8.739 8.654 0.085 RESID 64 (F): N 124.871 124.871 120.556 4.315 RESID 64 (F): H 9.366 9.366 8.690 0.676 RESID 71 (P): HA 4.337 4.337 4.721 -0.384 RESID 71 (P): CA 65.335 65.335 62.316 3.019 RESID 72 (Y): N 117.100 117.100 126.587 -9.487 RESID 72 (Y): HA 4.417 4.417 3.909 0.508 RESID 72 (Y): CA 60.059 60.059 62.512 -2.453 RESID 72 (Y): CB 38.417 38.417 38.486 -0.069 RESID 72 (Y): H 6.552 6.552 8.321 -1.769 RESID 73 (A): N 120.670 120.670 120.967 -0.297 RESID 73 (A): HA 3.689 3.689 4.025 -0.336 RESID 73 (A): CA 55.419 55.419 54.702 0.717 RESID 73 (A): CB 19.298 19.298 18.090 1.208 RESID 73 (A): H 8.655 8.655 8.555 0.100 RESID 74 (M): N 114.988 114.988 117.829 -2.841 RESID 74 (M): HA 3.976 3.976 4.195 -0.219 RESID 74 (M): CA 59.048 59.048 57.956 1.092 RESID 74 (M): CB 31.881 31.881 32.593 -0.712 RESID 74 (M): H 7.871 7.871 7.774 0.097 RESID 75 (N): N 115.658 115.658 116.895 -1.237 RESID 75 (N): HA 4.461 4.461 4.616 -0.155 RESID 75 (N): CA 55.695 55.695 54.872 0.823 RESID 75 (N): CB 38.867 38.867 39.338 -0.471 RESID 75 (N): H 7.672 7.672 7.649 0.023 RESID 76 (L): N 119.070 119.070 120.206 -1.136 RESID 76 (L): HA 4.093 4.093 4.208 -0.115 RESID 76 (L): CA 57.186 57.186 57.282 -0.096 RESID 76 (L): CB 44.334 44.334 42.745 1.589 RESID 76 (L): H 8.314 8.314 7.695 0.619 RESID 77 (L): HA 4.460 4.460 4.363 0.097 RESID 77 (L): CA 54.368 54.368 54.454 -0.086 RESID 77 (L): CB 43.182 43.182 42.863 0.319 RESID 78 (N): N 117.194 117.194 118.735 -1.541 RESID 78 (N): HA 4.344 4.344 4.498 -0.154 RESID 78 (N): CA 55.572 55.572 54.387 1.185 RESID 78 (N): CB 37.867 37.867 37.506 0.361 RESID 78 (N): H 7.365 7.365 8.298 -0.933 RESID 79 (G): N 113.761 113.761 108.279 5.482 RESID 79 (G): CA 45.708 45.708 44.739 0.969 RESID 79 (G): H 7.984 7.984 8.082 -0.098 RESID 80 (I): N 120.929 120.929 116.440 4.489 RESID 80 (I): HA 4.014 4.014 4.641 -0.627 RESID 80 (I): CA 61.916 61.916 59.871 2.045 RESID 80 (I): CB 37.786 37.786 40.855 -3.069 RESID 80 (I): H 7.608 7.608 7.315 0.293 RESID 81 (K): N 123.780 123.780 123.583 0.197 RESID 81 (K): HA 4.373 4.373 4.542 -0.169 RESID 81 (K): CA 56.191 56.191 56.459 -0.268 RESID 81 (K): CB 33.566 33.566 33.005 0.561 RESID 81 (K): H 8.403 8.403 8.052 0.351 RESID 82 (L): N 123.379 123.379 119.682 3.697 RESID 82 (L): H 8.005 8.005 8.551 -0.546 RESID 83 (Y): HA 4.017 4.017 4.297 -0.280 RESID 83 (Y): CA 59.067 59.067 59.546 -0.479 RESID 83 (Y): CB 35.388 35.388 38.259 -2.871 RESID 84 (G): N 101.910 101.910 105.984 -4.074 RESID 84 (G): CA 45.257 45.257 44.665 0.592 RESID 84 (G): H 8.529 8.529 7.924 0.605 RESID 85 (R): N 122.603 122.603 123.057 -0.454 RESID 85 (R): HA 5.097 5.097 4.661 0.436 RESID 85 (R): CA 52.822 52.822 53.344 -0.523 RESID 85 (R): CB 33.098 33.098 30.785 2.313 RESID 85 (R): H 7.702 7.702 8.247 -0.545 RESID 86 (P): HA 4.574 4.574 4.322 0.252 RESID 86 (P): CA 61.715 61.715 62.159 -0.444 RESID 86 (P): CB 31.935 31.935 32.347 -0.412 RESID 87 (I): N 121.380 121.380 125.651 -4.271 RESID 87 (I): HA 4.604 4.604 4.006 0.598 RESID 87 (I): CA 62.152 62.152 61.508 0.644 RESID 87 (I): CB 38.662 38.662 36.696 1.966 RESID 87 (I): H 8.704 8.704 8.597 0.107 RESID 88 (K): N 123.494 123.494 129.184 -5.690 RESID 88 (K): HA 4.953 4.953 4.738 0.215 RESID 88 (K): CA 54.448 54.448 54.049 0.399 RESID 88 (K): CB 34.341 34.341 34.155 0.186 RESID 88 (K): H 7.937 7.937 8.931 -0.994 RESID 89 (I): N 127.611 127.611 128.293 -0.682 RESID 89 (I): HA 5.085 5.085 4.744 0.341 RESID 89 (I): CA 60.925 60.925 61.363 -0.438 RESID 89 (I): CB 39.108 39.108 38.999 0.109 RESID 89 (I): H 8.854 8.854 8.483 0.371 RESID 90 (Q): N 124.381 124.381 124.958 -0.577 RESID 90 (Q): HA 4.747 4.747 4.772 -0.025 RESID 90 (Q): CA 54.322 54.322 54.166 0.156 RESID 90 (Q): CB 33.776 33.776 33.353 0.423 RESID 90 (Q): H 9.485 9.485 8.837 0.648 RESID 91 (F): N 121.091 121.091 119.618 1.473 RESID 91 (F): HA 4.645 4.645 4.886 -0.241 RESID 91 (F): CA 57.696 57.696 57.901 -0.205 RESID 91 (F): CB 39.457 39.457 41.293 -1.836 RESID 91 (F): H 8.680 8.680 8.534 0.146 RESID 94 (G): CA 45.240 45.240 45.219 0.021 RESID 95 (S): N 114.823 114.823 116.394 -1.571 RESID 95 (S): HA 4.018 4.018 4.662 -0.644 RESID 95 (S): CA 57.341 57.341 58.307 -0.966 RESID 95 (S): CB 64.102 64.102 62.443 1.659 RESID 95 (S): H 8.048 8.048 8.399 -0.351 RESID 98 (A): HA 4.525 4.525 5.014 -0.489 RESID 98 (A): CA 50.298 50.298 50.876 -0.578 RESID 98 (A): CB 18.359 18.359 19.614 -1.255 RESID 99 (P): HA 4.407 4.407 4.841 -0.434 RESID 99 (P): CA 63.189 63.189 62.716 0.473 RESID 99 (P): CB 32.066 32.066 33.123 -1.057 RESID 100 (Q): N 121.060 121.060 119.073 1.987 RESID 100 (Q): HA 4.342 4.342 4.219 0.123 RESID 100 (Q): CA 55.418 55.418 57.706 -2.288 RESID 100 (Q): CB 29.837 29.837 28.806 1.031 RESID 100 (Q): H 8.551 8.551 8.845 -0.294 N HA C CA CB H RESID 4 (F): -3.116 -0.129 ----- -0.123 -0.439 -0.390 RESID 5 (E): -0.632 -0.035 ----- 2.846 1.241 -0.288 RESID 6 (L): 0.635 0.074 ----- 1.835 -0.720 0.672 RESID 7 (R): -1.825 0.059 ----- 0.928 0.169 -0.212 RESID 9 (Q): ----- -0.362 ----- 1.372 0.501 ----- RESID 10 (Q): 1.296 -0.130 ----- 0.899 -0.426 0.108 RESID 11 (A): 2.860 -0.190 ----- 2.218 -1.507 0.736 RESID 12 (L): 0.528 0.064 ----- 1.584 -0.408 -0.026 RESID 13 (A): -1.432 0.108 ----- 0.730 -0.710 -0.159 RESID 14 (E): -1.500 0.133 ----- 1.491 4.697 -0.335 RESID 15 (A): 2.318 -0.150 ----- 2.413 -1.291 0.060 RESID 16 (D): -3.243 0.085 ----- 2.338 -2.616 -0.110 RESID 17 (R): ----- 0.358 ----- -0.848 0.765 ----- RESID 18 (T): 0.331 1.254 ----- -1.685 1.861 0.060 RESID 19 (L): -5.695 0.262 ----- -1.127 2.628 0.033 RESID 20 (F): -5.017 0.833 ----- -1.442 0.732 0.080 RESID 21 (V): 1.603 -0.302 ----- 0.061 -1.487 1.430 RESID 22 (G): 1.118 ----- ----- 0.062 ----- -0.265 RESID 23 (N): 0.255 0.042 ----- -0.576 1.025 0.514 RESID 24 (L): -4.532 -0.308 ----- -0.491 -0.275 -0.436 RESID 25 (E): 3.539 0.021 ----- -0.011 -0.412 -0.114 RESID 26 (T): 4.258 -0.109 ----- 0.073 0.139 -0.035 RESID 27 (K): -2.883 -0.326 ----- 2.637 -0.018 0.482 RESID 28 (V): -1.926 -0.366 ----- 3.030 -1.329 0.448 RESID 29 (T): 0.274 0.024 ----- -1.809 1.170 -1.083 RESID 30 (E): 0.611 -0.275 ----- 0.038 -0.008 0.434 RESID 31 (E): -0.706 -0.090 ----- 1.570 -0.903 0.092 RESID 32 (L): 1.424 0.008 ----- 1.225 0.117 0.116 RESID 33 (L): -3.625 0.174 ----- -0.875 1.003 -0.183 RESID 34 (F): 3.210 -0.371 ----- 1.267 -0.054 0.370 RESID 35 (E): -0.479 0.126 ----- 1.343 -0.217 0.196 RESID 36 (L): -1.654 0.119 ----- 0.549 1.033 0.425 RESID 37 (F): -2.436 -0.495 ----- 4.204 0.591 0.531 RESID 38 (H): ----- ----- ----- ----- -1.346 ----- RESID 39 (Q): -1.679 -0.268 ----- 3.184 0.229 -0.875 RESID 40 (A): -4.574 0.112 ----- 0.508 2.015 0.489 RESID 41 (G): 1.347 ----- ----- 0.076 ----- 0.429 RESID 43 (V): ----- -0.158 ----- -2.156 2.095 ----- RESID 44 (I): -5.444 -0.017 ----- -1.978 -0.962 -0.236 RESID 45 (K): -1.125 -0.005 ----- -0.092 0.720 -0.375 RESID 46 (V): 2.822 -0.021 ----- 0.267 0.191 0.180 RESID 47 (K): -0.227 0.217 ----- -0.789 2.012 -0.387 RESID 48 (I): 0.878 0.309 ----- 1.292 1.283 1.572 RESID 49 (P): ----- -0.158 ----- 0.322 0.659 ----- RESID 50 (K): -1.131 0.549 ----- -1.857 0.873 0.169 RESID 51 (D): -4.441 0.112 ----- -2.572 -0.942 0.105 RESID 52 (K): -3.711 0.086 ----- -0.231 -0.211 -0.154 RESID 53 (D): 0.961 0.230 ----- 0.284 0.385 0.265 RESID 54 (G): 1.682 ----- ----- 0.113 ----- 0.366 RESID 55 (K): 4.458 -0.046 ----- 1.109 -2.217 0.663 RESID 56 (P): ----- 0.101 ----- -0.124 1.085 ----- RESID 57 (K): 4.666 0.224 ----- -1.942 1.786 0.051 RESID 58 (Q): 3.121 0.283 ----- -1.032 0.320 -0.593 RESID 59 (F): 0.766 0.040 ----- -1.220 0.321 -0.684 RESID 60 (A): -3.669 0.571 ----- -2.232 3.433 -0.087 RESID 61 (F): 0.137 0.029 ----- -1.074 -2.809 0.010 RESID 62 (V): 4.121 -0.311 ----- -0.122 -0.947 -0.115 RESID 63 (N): 0.911 0.248 ----- -0.649 0.313 0.085 RESID 64 (F): 4.315 ----- ----- ----- ----- 0.676 RESID 71 (P): ----- -0.384 ----- 3.019 ----- ----- RESID 72 (Y): -9.487 0.508 ----- -2.453 -0.069 -1.769 RESID 73 (A): -0.297 -0.336 ----- 0.717 1.208 0.100 RESID 74 (M): -2.841 -0.219 ----- 1.092 -0.712 0.097 RESID 75 (N): -1.237 -0.155 ----- 0.823 -0.471 0.023 RESID 76 (L): -1.136 -0.115 ----- -0.096 1.589 0.619 RESID 77 (L): ----- 0.097 ----- -0.086 0.319 ----- RESID 78 (N): -1.541 -0.154 ----- 1.185 0.361 -0.933 RESID 79 (G): 5.482 ----- ----- 0.969 ----- -0.098 RESID 80 (I): 4.489 -0.627 ----- 2.045 -3.069 0.293 RESID 81 (K): 0.197 -0.169 ----- -0.268 0.561 0.351 RESID 82 (L): 3.697 ----- ----- ----- ----- -0.546 RESID 83 (Y): ----- -0.280 ----- -0.479 -2.871 ----- RESID 84 (G): -4.074 ----- ----- 0.592 ----- 0.605 RESID 85 (R): -0.454 0.436 ----- -0.523 2.313 -0.545 RESID 86 (P): ----- 0.252 ----- -0.444 -0.412 ----- RESID 87 (I): -4.271 0.598 ----- 0.644 1.966 0.107 RESID 88 (K): -5.690 0.215 ----- 0.399 0.186 -0.994 RESID 89 (I): -0.682 0.341 ----- -0.438 0.109 0.371 RESID 90 (Q): -0.577 -0.025 ----- 0.156 0.423 0.648 RESID 91 (F): 1.473 -0.241 ----- -0.205 -1.836 0.146 RESID 94 (G): ----- ----- ----- 0.021 ----- ----- RESID 95 (S): -1.571 -0.644 ----- -0.966 1.659 -0.351 RESID 98 (A): ----- -0.489 ----- -0.578 -1.255 ----- RESID 99 (P): ----- -0.434 ----- 0.473 -1.057 ----- RESID 100 (Q): 1.987 0.123 ----- -2.288 1.031 -0.294 DATA CS_STAT_INFO N RMS: 3.014 ppm Count: 72 Average Difference: 0.400 +/- 3.008 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 89 Average Difference: -0.010 +/- 0.330 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: 1.429 ppm Count: 83 Average Difference: -0.233 +/- 1.419 ppm DATA CS_STAT_INFO CB RMS: 1.396 ppm Count: 77 Average Difference: -0.171 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 72 Average Difference: -0.035 +/- 0.529 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.204 4.204 4.602 -0.398 RESID 3 (E): CA 57.868 57.868 56.106 1.762 RESID 3 (E): CB 29.724 29.724 30.431 -0.707 RESID 4 (F): N 119.740 119.740 122.867 -3.127 RESID 4 (F): HA 4.424 4.424 4.602 -0.178 RESID 4 (F): CA 59.181 59.181 58.566 0.614 RESID 4 (F): CB 39.244 39.244 39.816 -0.572 RESID 4 (F): H 8.308 8.308 8.411 -0.103 RESID 5 (E): N 121.100 121.100 121.231 -0.131 RESID 5 (E): HA 4.143 4.143 4.377 -0.234 RESID 5 (E): CA 57.557 57.557 56.017 1.540 RESID 5 (E): CB 29.709 29.709 29.494 0.215 RESID 5 (E): H 8.106 8.106 8.613 -0.507 RESID 6 (L): N 122.001 122.001 122.796 -0.795 RESID 6 (L): HA 4.188 4.188 4.332 -0.144 RESID 6 (L): CA 56.559 56.559 54.531 2.028 RESID 6 (L): CB 41.866 41.866 42.591 -0.725 RESID 6 (L): H 8.143 8.143 7.599 0.544 RESID 7 (R): N 120.759 120.759 121.403 -0.644 RESID 7 (R): HA 4.195 4.195 4.383 -0.188 RESID 7 (R): CA 57.442 57.442 55.710 1.732 RESID 7 (R): CB 30.154 30.154 30.787 -0.633 RESID 7 (R): H 8.205 8.205 8.363 -0.158 RESID 9 (Q): HA 4.099 4.099 4.131 -0.032 RESID 9 (Q): CA 57.781 57.781 55.850 1.931 RESID 9 (Q): CB 30.151 30.151 29.404 0.747 RESID 10 (Q): N 120.456 120.456 117.544 2.912 RESID 10 (Q): HA 4.163 4.163 4.535 -0.372 RESID 10 (Q): CA 57.276 57.276 56.028 1.248 RESID 10 (Q): CB 28.838 28.838 29.890 -1.052 RESID 10 (Q): H 8.300 8.300 8.510 -0.210 RESID 11 (A): N 123.706 123.706 122.271 1.435 RESID 11 (A): HA 4.223 4.223 4.615 -0.392 RESID 11 (A): CA 53.647 53.647 51.301 2.346 RESID 11 (A): CB 18.506 18.506 19.733 -1.227 RESID 11 (A): H 8.164 8.164 7.920 0.244 RESID 12 (L): N 120.921 120.921 121.873 -0.952 RESID 12 (L): HA 4.194 4.194 4.154 0.040 RESID 12 (L): CA 56.397 56.397 54.693 1.704 RESID 12 (L): CB 41.917 41.917 42.488 -0.571 RESID 12 (L): H 8.106 8.106 8.310 -0.204 RESID 13 (A): N 122.753 122.753 126.680 -3.927 RESID 13 (A): HA 4.241 4.241 4.560 -0.319 RESID 13 (A): CA 53.807 53.807 51.699 2.108 RESID 13 (A): CB 18.459 18.459 19.193 -0.734 RESID 13 (A): H 8.082 8.082 8.395 -0.313 RESID 14 (E): N 117.322 117.322 122.439 -5.117 RESID 14 (E): HA 4.145 4.145 4.541 -0.396 RESID 14 (E): CA 57.792 57.792 55.445 2.347 RESID 14 (E): CB 33.094 33.094 33.221 -0.127 RESID 14 (E): H 8.061 8.061 8.476 -0.415 RESID 15 (A): N 124.763 124.763 125.007 -0.244 RESID 15 (A): HA 4.124 4.124 4.638 -0.514 RESID 15 (A): CA 54.878 54.878 51.316 3.562 RESID 15 (A): CB 18.338 18.338 20.991 -2.653 RESID 15 (A): H 8.187 8.187 8.324 -0.137 RESID 16 (D): N 116.873 116.873 121.398 -4.525 RESID 16 (D): HA 4.792 4.792 4.796 -0.004 RESID 16 (D): CA 55.590 55.590 53.539 2.051 RESID 16 (D): CB 40.570 40.570 42.355 -1.785 RESID 16 (D): H 8.265 8.265 8.625 -0.360 RESID 17 (R): HA 4.622 4.622 4.073 0.549 RESID 17 (R): CA 56.102 56.102 57.928 -1.826 RESID 17 (R): CB 31.110 31.110 30.060 1.050 RESID 18 (T): N 116.427 116.427 116.800 -0.373 RESID 18 (T): HA 5.705 5.705 4.765 0.940 RESID 18 (T): CA 61.803 61.803 62.646 -0.843 RESID 18 (T): CB 71.287 71.287 71.097 0.190 RESID 18 (T): H 7.746 7.746 7.765 -0.019 RESID 19 (L): N 123.139 123.139 123.645 -0.506 RESID 19 (L): HA 5.032 5.032 4.637 0.395 RESID 19 (L): CA 53.216 53.216 54.043 -0.827 RESID 19 (L): CB 45.957 45.957 43.740 2.217 RESID 19 (L): H 9.115 9.115 8.832 0.283 RESID 20 (F): N 123.458 123.458 125.850 -2.392 RESID 20 (F): HA 5.003 5.003 4.342 0.661 RESID 20 (F): CA 56.576 56.576 57.396 -0.820 RESID 20 (F): CB 41.207 41.207 40.759 0.448 RESID 20 (F): H 8.698 8.698 8.224 0.474 RESID 21 (V): N 127.543 127.543 125.481 2.062 RESID 21 (V): HA 4.477 4.477 5.055 -0.578 RESID 21 (V): CA 60.751 60.751 60.715 0.035 RESID 21 (V): CB 33.228 33.228 35.046 -1.818 RESID 21 (V): H 8.747 8.747 8.091 0.656 RESID 22 (G): N 112.849 112.849 111.166 1.683 RESID 22 (G): CA 43.109 43.109 43.350 -0.241 RESID 22 (G): H 9.050 9.050 9.332 -0.282 RESID 23 (N): N 116.374 116.374 115.156 1.218 RESID 23 (N): HA 4.443 4.443 4.371 0.072 RESID 23 (N): CA 53.356 53.356 53.968 -0.612 RESID 23 (N): CB 38.951 38.951 38.150 0.801 RESID 23 (N): H 8.775 8.775 8.254 0.521 RESID 24 (L): N 113.779 113.779 119.667 -5.888 RESID 24 (L): HA 4.165 4.165 4.255 -0.090 RESID 24 (L): CA 53.988 53.988 55.434 -1.446 RESID 24 (L): CB 42.470 42.470 41.835 0.635 RESID 24 (L): H 7.484 7.484 7.480 0.004 RESID 25 (E): N 125.494 125.494 121.573 3.921 RESID 25 (E): HA 4.237 4.237 4.178 0.059 RESID 25 (E): CA 56.922 56.922 57.063 -0.141 RESID 25 (E): CB 30.184 30.184 30.687 -0.503 RESID 25 (E): H 8.614 8.614 8.760 -0.146 RESID 26 (T): N 117.323 117.323 114.595 2.728 RESID 26 (T): HA 3.929 3.929 4.045 -0.116 RESID 26 (T): CA 65.338 65.338 64.835 0.503 RESID 26 (T): CB 68.869 68.869 68.908 -0.039 RESID 26 (T): H 8.446 8.446 8.688 -0.242 RESID 27 (K): N 116.583 116.583 118.396 -1.813 RESID 27 (K): HA 3.969 3.969 4.586 -0.617 RESID 27 (K): CA 57.154 57.154 54.533 2.621 RESID 27 (K): CB 31.640 31.640 33.221 -1.581 RESID 27 (K): H 7.815 7.815 7.444 0.371 RESID 28 (V): N 119.890 119.890 121.892 -2.002 RESID 28 (V): HA 3.688 3.688 4.022 -0.334 RESID 28 (V): CA 65.494 65.494 63.215 2.279 RESID 28 (V): CB 31.235 31.235 32.383 -1.148 RESID 28 (V): H 7.729 7.729 7.570 0.159 RESID 29 (T): N 115.174 115.174 115.895 -0.721 RESID 29 (T): HA 4.710 4.710 4.783 -0.073 RESID 29 (T): CA 58.801 58.801 60.281 -1.480 RESID 29 (T): CB 72.384 72.384 70.949 1.435 RESID 29 (T): H 6.839 6.839 7.888 -1.049 RESID 30 (E): N 120.999 120.999 120.788 0.211 RESID 30 (E): HA 3.649 3.649 4.027 -0.378 RESID 30 (E): CA 60.107 60.107 59.930 0.177 RESID 30 (E): CB 29.268 29.268 29.458 -0.190 RESID 30 (E): H 9.362 9.362 8.992 0.370 RESID 31 (E): N 117.782 117.782 119.188 -1.406 RESID 31 (E): HA 4.057 4.057 4.072 -0.015 RESID 31 (E): CA 60.557 60.557 59.200 1.357 RESID 31 (E): CB 28.222 28.222 29.099 -0.877 RESID 31 (E): H 8.855 8.855 8.734 0.121 RESID 32 (L): N 122.456 122.456 120.565 1.891 RESID 32 (L): HA 4.294 4.294 4.153 0.141 RESID 32 (L): CA 58.180 58.180 57.640 0.540 RESID 32 (L): CB 42.307 42.307 42.050 0.257 RESID 32 (L): H 7.873 7.873 7.432 0.441 RESID 33 (L): N 116.678 116.678 119.623 -2.945 RESID 33 (L): HA 4.143 4.143 3.929 0.214 RESID 33 (L): CA 57.557 57.557 58.299 -0.742 RESID 33 (L): CB 42.668 42.668 41.677 0.991 RESID 33 (L): H 7.705 7.705 7.999 -0.294 RESID 34 (F): N 121.458 121.458 120.207 1.251 RESID 34 (F): HA 3.787 3.787 4.151 -0.364 RESID 34 (F): CA 62.606 62.606 62.102 0.503 RESID 34 (F): CB 39.466 39.466 39.304 0.162 RESID 34 (F): H 9.047 9.047 8.644 0.403 RESID 35 (E): N 117.448 117.448 119.772 -2.324 RESID 35 (E): HA 4.081 4.081 4.040 0.041 RESID 35 (E): CA 59.195 59.195 59.139 0.056 RESID 35 (E): CB 29.744 29.744 29.312 0.432 RESID 35 (E): H 7.937 7.937 8.110 -0.173 RESID 36 (L): N 119.947 119.947 119.860 0.087 RESID 36 (L): HA 4.144 4.144 3.972 0.172 RESID 36 (L): CA 57.880 57.880 57.034 0.846 RESID 36 (L): CB 43.212 43.212 42.112 1.100 RESID 36 (L): H 8.247 8.247 7.716 0.531 RESID 37 (F): N 114.426 114.426 113.359 1.067 RESID 37 (F): HA 4.032 4.032 4.546 -0.514 RESID 37 (F): CA 62.338 62.338 59.538 2.800 RESID 37 (F): CB 37.658 37.658 39.725 -2.067 RESID 37 (F): H 8.854 8.854 8.048 0.806 RESID 38 (H): CB 28.380 28.380 29.838 -1.458 RESID 39 (Q): N 116.348 116.348 116.222 0.126 RESID 39 (Q): HA 4.087 4.087 4.035 0.052 RESID 39 (Q): CA 58.184 58.184 57.170 1.014 RESID 39 (Q): CB 29.694 29.694 28.632 1.062 RESID 39 (Q): H 7.461 7.461 8.342 -0.881 RESID 40 (A): N 118.672 118.672 118.426 0.246 RESID 40 (A): HA 4.451 4.451 4.399 0.052 RESID 40 (A): CA 51.865 51.865 52.218 -0.352 RESID 40 (A): CB 20.137 20.137 19.993 0.144 RESID 40 (A): H 8.045 8.045 7.691 0.354 RESID 41 (G): N 108.455 108.455 106.518 1.937 RESID 41 (G): CA 44.335 44.335 44.551 -0.216 RESID 41 (G): H 7.644 7.644 7.060 0.584 RESID 43 (V): HA 3.826 3.826 4.209 -0.383 RESID 43 (V): CA 61.767 61.767 61.171 0.596 RESID 43 (V): CB 34.452 34.452 32.582 1.870 RESID 44 (I): N 124.415 124.415 126.528 -2.113 RESID 44 (I): HA 4.165 4.165 4.327 -0.162 RESID 44 (I): CA 61.615 61.615 62.649 -1.034 RESID 44 (I): CB 37.807 37.807 38.596 -0.789 RESID 44 (I): H 8.882 8.882 9.170 -0.288 RESID 45 (K): N 116.560 116.560 119.218 -2.658 RESID 45 (K): HA 4.675 4.675 4.744 -0.069 RESID 45 (K): CA 55.730 55.730 55.291 0.438 RESID 45 (K): CB 35.879 35.879 35.466 0.413 RESID 45 (K): H 7.466 7.466 7.546 -0.080 RESID 46 (V): N 122.821 122.821 120.468 2.353 RESID 46 (V): HA 4.728 4.728 4.676 0.052 RESID 46 (V): CA 61.005 61.005 61.063 -0.058 RESID 46 (V): CB 34.728 34.728 35.073 -0.345 RESID 46 (V): H 8.662 8.662 8.508 0.154 RESID 47 (K): N 125.397 125.397 126.005 -0.608 RESID 47 (K): HA 4.893 4.893 4.945 -0.052 RESID 47 (K): CA 53.717 53.717 54.653 -0.936 RESID 47 (K): CB 36.707 36.707 35.408 1.299 RESID 47 (K): H 8.641 8.641 9.060 -0.419 RESID 48 (I): N 129.131 129.131 128.275 0.856 RESID 48 (I): HA 4.812 4.812 4.558 0.254 RESID 48 (I): CA 58.595 58.595 57.317 1.278 RESID 48 (I): CB 39.278 39.278 38.400 0.878 RESID 48 (I): H 9.727 9.727 8.475 1.252 RESID 49 (P): HA 4.376 4.376 4.401 -0.025 RESID 49 (P): CA 62.653 62.653 62.203 0.450 RESID 49 (P): CB 33.096 33.096 32.468 0.628 RESID 50 (K): N 117.247 117.247 118.863 -1.616 RESID 50 (K): HA 4.920 4.920 4.423 0.497 RESID 50 (K): CA 53.878 53.878 55.394 -1.516 RESID 50 (K): CB 36.073 36.073 34.974 1.099 RESID 50 (K): H 8.290 8.290 8.170 0.120 RESID 51 (D): N 121.090 121.090 124.899 -3.809 RESID 51 (D): HA 4.642 4.642 4.561 0.081 RESID 51 (D): CA 52.265 52.265 55.133 -2.868 RESID 51 (D): CB 41.700 41.700 42.762 -1.062 RESID 51 (D): H 8.867 8.867 8.811 0.056 RESID 52 (K): N 118.114 118.114 121.910 -3.796 RESID 52 (K): HA 4.137 4.137 4.088 0.049 RESID 52 (K): CA 58.561 58.561 58.478 0.083 RESID 52 (K): CB 31.724 31.724 32.117 -0.393 RESID 52 (K): H 8.571 8.571 8.667 -0.096 RESID 53 (D): N 118.925 118.925 118.124 0.801 RESID 53 (D): HA 4.822 4.822 4.470 0.352 RESID 53 (D): CA 54.070 54.070 54.422 -0.352 RESID 53 (D): CB 41.632 41.632 41.083 0.549 RESID 53 (D): H 8.201 8.201 8.515 -0.314 RESID 54 (G): N 108.767 108.767 107.897 0.870 RESID 54 (G): CA 45.294 45.294 45.026 0.268 RESID 54 (G): H 8.292 8.292 7.993 0.299 RESID 55 (K): N 123.673 123.673 119.215 4.458 RESID 55 (K): HA 4.664 4.664 4.746 -0.082 RESID 55 (K): CA 53.737 53.737 52.503 1.234 RESID 55 (K): CB 31.779 31.779 34.335 -2.556 RESID 55 (K): H 8.379 8.379 7.320 1.059 RESID 56 (P): HA 4.523 4.523 4.341 0.182 RESID 56 (P): CA 63.238 63.238 63.330 -0.092 RESID 56 (P): CB 32.665 32.665 31.276 1.389 RESID 57 (K): N 121.544 121.544 116.182 5.362 RESID 57 (K): HA 4.263 4.263 3.959 0.304 RESID 57 (K): CA 55.289 55.289 57.362 -2.073 RESID 57 (K): CB 32.036 32.036 30.215 1.821 RESID 57 (K): H 8.285 8.285 8.168 0.117 RESID 58 (Q): N 115.383 115.383 112.352 3.031 RESID 58 (Q): HA 4.346 4.346 4.064 0.282 RESID 58 (Q): CA 56.030 56.030 57.032 -1.002 RESID 58 (Q): CB 27.422 27.422 27.204 0.218 RESID 58 (Q): H 8.023 8.023 8.415 -0.392 RESID 59 (F): N 114.807 114.807 113.976 0.831 RESID 59 (F): HA 5.138 5.138 5.208 -0.070 RESID 59 (F): CA 54.994 54.994 56.199 -1.205 RESID 59 (F): CB 42.199 42.199 41.915 0.284 RESID 59 (F): H 7.020 7.020 7.948 -0.928 RESID 60 (A): N 116.568 116.568 120.156 -3.588 RESID 60 (A): HA 5.037 5.037 4.416 0.621 RESID 60 (A): CA 49.032 49.032 51.388 -2.356 RESID 60 (A): CB 25.505 25.505 22.187 3.318 RESID 60 (A): H 8.651 8.651 8.652 -0.001 RESID 61 (F): N 115.303 115.303 115.926 -0.623 RESID 61 (F): HA 5.556 5.556 5.537 0.019 RESID 61 (F): CA 55.844 55.844 56.400 -0.556 RESID 61 (F): CB 41.864 41.864 44.160 -2.296 RESID 61 (F): H 8.693 8.693 8.734 -0.041 RESID 62 (V): N 123.431 123.431 119.815 3.616 RESID 62 (V): HA 4.214 4.214 4.475 -0.261 RESID 62 (V): CA 61.261 61.261 61.603 -0.342 RESID 62 (V): CB 34.004 34.004 34.935 -0.931 RESID 62 (V): H 8.919 8.919 8.557 0.362 RESID 63 (N): N 124.921 124.921 125.110 -0.189 RESID 63 (N): HA 5.405 5.405 4.915 0.490 RESID 63 (N): CA 51.879 51.879 52.685 -0.806 RESID 63 (N): CB 41.433 41.433 40.476 0.957 RESID 63 (N): H 8.739 8.739 8.935 -0.196 RESID 64 (F): N 124.871 124.871 126.362 -1.491 RESID 64 (F): H 9.366 9.366 7.942 1.424 RESID 71 (P): HA 4.337 4.337 4.327 0.010 RESID 71 (P): CA 65.335 65.335 62.343 2.992 RESID 72 (Y): N 117.100 117.100 128.781 -11.681 RESID 72 (Y): HA 4.417 4.417 3.899 0.518 RESID 72 (Y): CA 60.059 60.059 62.086 -2.027 RESID 72 (Y): CB 38.417 38.417 38.413 0.004 RESID 72 (Y): H 6.552 6.552 7.870 -1.318 RESID 73 (A): N 120.670 120.670 120.767 -0.097 RESID 73 (A): HA 3.689 3.689 4.162 -0.473 RESID 73 (A): CA 55.419 55.419 54.497 0.922 RESID 73 (A): CB 19.298 19.298 18.255 1.043 RESID 73 (A): H 8.655 8.655 8.501 0.154 RESID 74 (M): N 114.988 114.988 116.094 -1.106 RESID 74 (M): HA 3.976 3.976 4.274 -0.298 RESID 74 (M): CA 59.048 59.048 58.290 0.758 RESID 74 (M): CB 31.881 31.881 32.743 -0.862 RESID 74 (M): H 7.871 7.871 7.783 0.088 RESID 75 (N): N 115.658 115.658 117.419 -1.761 RESID 75 (N): HA 4.461 4.461 4.618 -0.157 RESID 75 (N): CA 55.695 55.695 55.363 0.332 RESID 75 (N): CB 38.867 38.867 39.009 -0.142 RESID 75 (N): H 7.672 7.672 7.771 -0.099 RESID 76 (L): N 119.070 119.070 120.079 -1.009 RESID 76 (L): HA 4.093 4.093 4.316 -0.223 RESID 76 (L): CA 57.186 57.186 57.544 -0.358 RESID 76 (L): CB 44.334 44.334 42.691 1.643 RESID 76 (L): H 8.314 8.314 7.596 0.718 RESID 77 (L): HA 4.460 4.460 4.371 0.089 RESID 77 (L): CA 54.368 54.368 55.261 -0.893 RESID 77 (L): CB 43.182 43.182 41.617 1.565 RESID 78 (N): N 117.194 117.194 118.074 -0.880 RESID 78 (N): HA 4.344 4.344 4.513 -0.169 RESID 78 (N): CA 55.572 55.572 54.467 1.105 RESID 78 (N): CB 37.867 37.867 37.408 0.459 RESID 78 (N): H 7.365 7.365 8.391 -1.026 RESID 79 (G): N 113.761 113.761 107.358 6.403 RESID 79 (G): CA 45.708 45.708 44.768 0.940 RESID 79 (G): H 7.984 7.984 8.257 -0.273 RESID 80 (I): N 120.929 120.929 116.455 4.474 RESID 80 (I): HA 4.014 4.014 4.663 -0.649 RESID 80 (I): CA 61.916 61.916 59.964 1.952 RESID 80 (I): CB 37.786 37.786 40.855 -3.069 RESID 80 (I): H 7.608 7.608 7.330 0.278 RESID 81 (K): N 123.780 123.780 123.277 0.503 RESID 81 (K): HA 4.373 4.373 4.562 -0.189 RESID 81 (K): CA 56.191 56.191 56.273 -0.082 RESID 81 (K): CB 33.566 33.566 33.247 0.319 RESID 81 (K): H 8.403 8.403 8.094 0.309 RESID 82 (L): N 123.379 123.379 120.977 2.402 RESID 82 (L): H 8.005 8.005 8.622 -0.617 RESID 83 (Y): HA 4.017 4.017 4.300 -0.283 RESID 83 (Y): CA 59.067 59.067 59.640 -0.573 RESID 83 (Y): CB 35.388 35.388 38.559 -3.171 RESID 84 (G): N 101.910 101.910 104.473 -2.563 RESID 84 (G): CA 45.257 45.257 44.866 0.391 RESID 84 (G): H 8.529 8.529 8.031 0.497 RESID 85 (R): N 122.603 122.603 122.619 -0.016 RESID 85 (R): HA 5.097 5.097 4.738 0.359 RESID 85 (R): CA 52.822 52.822 53.755 -0.933 RESID 85 (R): CB 33.098 33.098 30.628 2.470 RESID 85 (R): H 7.702 7.702 7.867 -0.165 RESID 86 (P): HA 4.574 4.574 4.448 0.126 RESID 86 (P): CA 61.715 61.715 61.982 -0.267 RESID 86 (P): CB 31.935 31.935 32.670 -0.735 RESID 87 (I): N 121.380 121.380 124.696 -3.316 RESID 87 (I): HA 4.604 4.604 3.906 0.698 RESID 87 (I): CA 62.152 62.152 60.775 1.377 RESID 87 (I): CB 38.662 38.662 37.080 1.582 RESID 87 (I): H 8.704 8.704 8.778 -0.074 RESID 88 (K): N 123.494 123.494 129.788 -6.294 RESID 88 (K): HA 4.953 4.953 4.767 0.186 RESID 88 (K): CA 54.448 54.448 53.813 0.635 RESID 88 (K): CB 34.341 34.341 33.733 0.609 RESID 88 (K): H 7.937 7.937 8.335 -0.398 RESID 89 (I): N 127.611 127.611 127.424 0.187 RESID 89 (I): HA 5.085 5.085 4.479 0.606 RESID 89 (I): CA 60.925 60.925 62.039 -1.114 RESID 89 (I): CB 39.108 39.108 38.749 0.359 RESID 89 (I): H 8.854 8.854 8.270 0.584 RESID 90 (Q): N 124.381 124.381 123.198 1.183 RESID 90 (Q): HA 4.747 4.747 4.640 0.107 RESID 90 (Q): CA 54.322 54.322 54.837 -0.516 RESID 90 (Q): CB 33.776 33.776 32.665 1.111 RESID 90 (Q): H 9.485 9.485 8.743 0.742 RESID 91 (F): N 121.091 121.091 121.706 -0.615 RESID 91 (F): HA 4.645 4.645 4.766 -0.121 RESID 91 (F): CA 57.696 57.696 58.134 -0.438 RESID 91 (F): CB 39.457 39.457 41.587 -2.130 RESID 91 (F): H 8.680 8.680 8.519 0.161 RESID 94 (G): CA 45.240 45.240 44.723 0.517 RESID 95 (S): N 114.823 114.823 114.092 0.731 RESID 95 (S): HA 4.018 4.018 5.094 -1.076 RESID 95 (S): CA 57.341 57.341 57.694 -0.353 RESID 95 (S): CB 64.102 64.102 64.234 -0.132 RESID 95 (S): H 8.048 8.048 8.547 -0.499 RESID 98 (A): HA 4.525 4.525 4.615 -0.090 RESID 98 (A): CA 50.298 50.298 50.942 -0.644 RESID 98 (A): CB 18.359 18.359 19.731 -1.372 RESID 99 (P): HA 4.407 4.407 4.647 -0.240 RESID 99 (P): CA 63.189 63.189 62.636 0.553 RESID 99 (P): CB 32.066 32.066 32.522 -0.456 RESID 100 (Q): N 121.060 121.060 120.507 0.553 RESID 100 (Q): HA 4.342 4.342 4.254 0.088 RESID 100 (Q): CA 55.418 55.418 57.103 -1.685 RESID 100 (Q): CB 29.837 29.837 28.714 1.123 RESID 100 (Q): H 8.551 8.551 8.698 -0.147 N HA C CA CB H RESID 4 (F): -3.127 -0.178 ----- 0.614 -0.572 -0.103 RESID 5 (E): -0.131 -0.234 ----- 1.540 0.215 -0.507 RESID 6 (L): -0.795 -0.144 ----- 2.028 -0.725 0.544 RESID 7 (R): -0.644 -0.188 ----- 1.732 -0.633 -0.158 RESID 9 (Q): ----- -0.032 ----- 1.931 0.747 ----- RESID 10 (Q): 2.912 -0.372 ----- 1.248 -1.052 -0.210 RESID 11 (A): 1.435 -0.392 ----- 2.346 -1.227 0.244 RESID 12 (L): -0.952 0.040 ----- 1.704 -0.571 -0.204 RESID 13 (A): -3.927 -0.319 ----- 2.108 -0.734 -0.313 RESID 14 (E): -5.117 -0.396 ----- 2.347 -0.127 -0.415 RESID 15 (A): -0.244 -0.514 ----- 3.562 -2.653 -0.137 RESID 16 (D): -4.525 -0.004 ----- 2.051 -1.785 -0.360 RESID 17 (R): ----- 0.549 ----- -1.826 1.050 ----- RESID 18 (T): -0.373 0.940 ----- -0.843 0.190 -0.019 RESID 19 (L): -0.506 0.395 ----- -0.827 2.217 0.283 RESID 20 (F): -2.392 0.661 ----- -0.820 0.448 0.474 RESID 21 (V): 2.062 -0.578 ----- 0.035 -1.818 0.656 RESID 22 (G): 1.683 ----- ----- -0.241 ----- -0.282 RESID 23 (N): 1.218 0.072 ----- -0.612 0.801 0.521 RESID 24 (L): -5.888 -0.090 ----- -1.446 0.635 0.004 RESID 25 (E): 3.921 0.059 ----- -0.141 -0.503 -0.146 RESID 26 (T): 2.728 -0.116 ----- 0.503 -0.039 -0.242 RESID 27 (K): -1.813 -0.617 ----- 2.621 -1.581 0.371 RESID 28 (V): -2.002 -0.334 ----- 2.279 -1.148 0.159 RESID 29 (T): -0.721 -0.073 ----- -1.480 1.435 -1.049 RESID 30 (E): 0.211 -0.378 ----- 0.177 -0.190 0.370 RESID 31 (E): -1.406 -0.015 ----- 1.357 -0.877 0.121 RESID 32 (L): 1.891 0.141 ----- 0.540 0.257 0.441 RESID 33 (L): -2.945 0.214 ----- -0.742 0.991 -0.294 RESID 34 (F): 1.251 -0.364 ----- 0.503 0.162 0.403 RESID 35 (E): -2.324 0.041 ----- 0.056 0.432 -0.173 RESID 36 (L): 0.087 0.172 ----- 0.846 1.100 0.531 RESID 37 (F): 1.067 -0.514 ----- 2.800 -2.067 0.806 RESID 38 (H): ----- ----- ----- ----- -1.458 ----- RESID 39 (Q): 0.126 0.052 ----- 1.014 1.062 -0.881 RESID 40 (A): 0.246 0.052 ----- -0.352 0.144 0.354 RESID 41 (G): 1.937 ----- ----- -0.216 ----- 0.584 RESID 43 (V): ----- -0.383 ----- 0.596 1.870 ----- RESID 44 (I): -2.113 -0.162 ----- -1.034 -0.789 -0.288 RESID 45 (K): -2.658 -0.069 ----- 0.438 0.413 -0.080 RESID 46 (V): 2.353 0.052 ----- -0.058 -0.345 0.154 RESID 47 (K): -0.608 -0.052 ----- -0.936 1.299 -0.419 RESID 48 (I): 0.856 0.254 ----- 1.278 0.878 1.252 RESID 49 (P): ----- -0.025 ----- 0.450 0.628 ----- RESID 50 (K): -1.616 0.497 ----- -1.516 1.099 0.120 RESID 51 (D): -3.809 0.081 ----- -2.868 -1.062 0.056 RESID 52 (K): -3.796 0.049 ----- 0.083 -0.393 -0.096 RESID 53 (D): 0.801 0.352 ----- -0.352 0.549 -0.314 RESID 54 (G): 0.870 ----- ----- 0.268 ----- 0.299 RESID 55 (K): 4.458 -0.082 ----- 1.234 -2.556 1.059 RESID 56 (P): ----- 0.182 ----- -0.092 1.389 ----- RESID 57 (K): 5.362 0.304 ----- -2.073 1.821 0.117 RESID 58 (Q): 3.031 0.282 ----- -1.002 0.218 -0.392 RESID 59 (F): 0.831 -0.070 ----- -1.205 0.284 -0.928 RESID 60 (A): -3.588 0.621 ----- -2.356 3.318 -0.001 RESID 61 (F): -0.623 0.019 ----- -0.556 -2.296 -0.041 RESID 62 (V): 3.616 -0.261 ----- -0.342 -0.931 0.362 RESID 63 (N): -0.189 0.490 ----- -0.806 0.957 -0.196 RESID 64 (F): -1.491 ----- ----- ----- ----- 1.424 RESID 71 (P): ----- 0.010 ----- 2.992 ----- ----- RESID 72 (Y): -11.681 0.518 ----- -2.027 0.004 -1.318 RESID 73 (A): -0.097 -0.473 ----- 0.922 1.043 0.154 RESID 74 (M): -1.106 -0.298 ----- 0.758 -0.862 0.088 RESID 75 (N): -1.761 -0.157 ----- 0.332 -0.142 -0.099 RESID 76 (L): -1.009 -0.223 ----- -0.358 1.643 0.718 RESID 77 (L): ----- 0.089 ----- -0.893 1.565 ----- RESID 78 (N): -0.880 -0.169 ----- 1.105 0.459 -1.026 RESID 79 (G): 6.403 ----- ----- 0.940 ----- -0.273 RESID 80 (I): 4.474 -0.649 ----- 1.952 -3.069 0.278 RESID 81 (K): 0.503 -0.189 ----- -0.082 0.319 0.309 RESID 82 (L): 2.402 ----- ----- ----- ----- -0.617 RESID 83 (Y): ----- -0.283 ----- -0.573 -3.171 ----- RESID 84 (G): -2.563 ----- ----- 0.391 ----- 0.497 RESID 85 (R): -0.016 0.359 ----- -0.933 2.470 -0.165 RESID 86 (P): ----- 0.126 ----- -0.267 -0.735 ----- RESID 87 (I): -3.316 0.698 ----- 1.377 1.582 -0.074 RESID 88 (K): -6.294 0.186 ----- 0.635 0.609 -0.398 RESID 89 (I): 0.187 0.606 ----- -1.114 0.359 0.584 RESID 90 (Q): 1.183 0.107 ----- -0.516 1.111 0.742 RESID 91 (F): -0.615 -0.121 ----- -0.438 -2.130 0.161 RESID 94 (G): ----- ----- ----- 0.517 ----- ----- RESID 95 (S): 0.731 -1.076 ----- -0.353 -0.132 -0.499 RESID 98 (A): ----- -0.090 ----- -0.644 -1.372 ----- RESID 99 (P): ----- -0.240 ----- 0.553 -0.456 ----- RESID 100 (Q): 0.553 0.088 ----- -1.685 1.123 -0.147 DATA CS_STAT_INFO N RMS: 2.883 ppm Count: 72 Average Difference: 0.393 +/- 2.876 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 89 Average Difference: 0.020 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.342 ppm Count: 83 Average Difference: -0.240 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 77 Average Difference: 0.026 +/- 1.304 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 72 Average Difference: -0.033 +/- 0.508 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.204 4.204 4.506 -0.302 RESID 3 (E): CA 57.868 57.868 56.162 1.706 RESID 3 (E): CB 29.724 29.724 30.881 -1.157 RESID 4 (F): N 119.740 119.740 123.079 -3.339 RESID 4 (F): HA 4.424 4.424 4.542 -0.118 RESID 4 (F): CA 59.181 59.181 58.608 0.573 RESID 4 (F): CB 39.244 39.244 40.251 -1.006 RESID 4 (F): H 8.308 8.308 8.523 -0.215 RESID 5 (E): N 121.100 121.100 121.653 -0.553 RESID 5 (E): HA 4.143 4.143 4.469 -0.326 RESID 5 (E): CA 57.557 57.557 55.993 1.564 RESID 5 (E): CB 29.709 29.709 30.857 -1.148 RESID 5 (E): H 8.106 8.106 8.502 -0.396 RESID 6 (L): N 122.001 122.001 123.467 -1.466 RESID 6 (L): HA 4.188 4.188 4.572 -0.384 RESID 6 (L): CA 56.559 56.559 54.325 2.234 RESID 6 (L): CB 41.866 41.866 44.246 -2.380 RESID 6 (L): H 8.143 8.143 8.420 -0.277 RESID 7 (R): N 120.759 120.759 121.885 -1.126 RESID 7 (R): HA 4.195 4.195 4.476 -0.281 RESID 7 (R): CA 57.442 57.442 55.681 1.761 RESID 7 (R): CB 30.154 30.154 30.295 -0.141 RESID 7 (R): H 8.205 8.205 8.563 -0.358 RESID 9 (Q): HA 4.099 4.099 4.182 -0.083 RESID 9 (Q): CA 57.781 57.781 57.694 0.087 RESID 9 (Q): CB 30.151 30.151 29.152 0.999 RESID 10 (Q): N 120.456 120.456 116.667 3.789 RESID 10 (Q): HA 4.163 4.163 3.992 0.171 RESID 10 (Q): CA 57.276 57.276 57.406 -0.130 RESID 10 (Q): CB 28.838 28.838 28.279 0.559 RESID 10 (Q): H 8.300 8.300 8.684 -0.384 RESID 11 (A): N 123.706 123.706 120.757 2.949 RESID 11 (A): HA 4.223 4.223 4.563 -0.340 RESID 11 (A): CA 53.647 53.647 51.630 2.017 RESID 11 (A): CB 18.506 18.506 20.577 -2.071 RESID 11 (A): H 8.164 8.164 7.845 0.319 RESID 12 (L): N 120.921 120.921 119.553 1.368 RESID 12 (L): HA 4.194 4.194 4.382 -0.188 RESID 12 (L): CA 56.397 56.397 55.074 1.323 RESID 12 (L): CB 41.917 41.917 42.425 -0.508 RESID 12 (L): H 8.106 8.106 8.107 -0.001 RESID 13 (A): N 122.753 122.753 122.686 0.067 RESID 13 (A): HA 4.241 4.241 4.692 -0.451 RESID 13 (A): CA 53.807 53.807 51.697 2.110 RESID 13 (A): CB 18.459 18.459 20.716 -2.257 RESID 13 (A): H 8.082 8.082 8.314 -0.232 RESID 14 (E): N 117.322 117.322 119.610 -2.288 RESID 14 (E): HA 4.145 4.145 4.657 -0.512 RESID 14 (E): CA 57.792 57.792 55.931 1.861 RESID 14 (E): CB 33.094 33.094 32.905 0.189 RESID 14 (E): H 8.061 8.061 8.569 -0.508 RESID 15 (A): N 124.763 124.763 124.689 0.074 RESID 15 (A): HA 4.124 4.124 4.621 -0.497 RESID 15 (A): CA 54.878 54.878 51.579 3.299 RESID 15 (A): CB 18.338 18.338 21.047 -2.709 RESID 15 (A): H 8.187 8.187 8.366 -0.179 RESID 16 (D): N 116.873 116.873 119.607 -2.734 RESID 16 (D): HA 4.792 4.792 4.481 0.311 RESID 16 (D): CA 55.590 55.590 55.174 0.416 RESID 16 (D): CB 40.570 40.570 40.189 0.381 RESID 16 (D): H 8.265 8.265 8.773 -0.508 RESID 17 (R): HA 4.622 4.622 4.347 0.275 RESID 17 (R): CA 56.102 56.102 56.435 -0.333 RESID 17 (R): CB 31.110 31.110 29.425 1.685 RESID 18 (T): N 116.427 116.427 115.837 0.590 RESID 18 (T): HA 5.705 5.705 5.055 0.650 RESID 18 (T): CA 61.803 61.803 61.759 0.044 RESID 18 (T): CB 71.287 71.287 72.508 -1.221 RESID 18 (T): H 7.746 7.746 7.496 0.250 RESID 19 (L): N 123.139 123.139 126.551 -3.412 RESID 19 (L): HA 5.032 5.032 5.076 -0.044 RESID 19 (L): CA 53.216 53.216 53.722 -0.506 RESID 19 (L): CB 45.957 45.957 45.735 0.222 RESID 19 (L): H 9.115 9.115 9.249 -0.134 RESID 20 (F): N 123.458 123.458 127.792 -4.334 RESID 20 (F): HA 5.003 5.003 4.244 0.759 RESID 20 (F): CA 56.576 56.576 58.209 -1.633 RESID 20 (F): CB 41.207 41.207 40.594 0.613 RESID 20 (F): H 8.698 8.698 8.581 0.117 RESID 21 (V): N 127.543 127.543 126.428 1.115 RESID 21 (V): HA 4.477 4.477 4.958 -0.481 RESID 21 (V): CA 60.751 60.751 61.174 -0.423 RESID 21 (V): CB 33.228 33.228 35.037 -1.809 RESID 21 (V): H 8.747 8.747 7.596 1.151 RESID 22 (G): N 112.849 112.849 111.941 0.908 RESID 22 (G): CA 43.109 43.109 42.970 0.139 RESID 22 (G): H 9.050 9.050 9.264 -0.214 RESID 23 (N): N 116.374 116.374 116.168 0.206 RESID 23 (N): HA 4.443 4.443 4.407 0.036 RESID 23 (N): CA 53.356 53.356 53.900 -0.544 RESID 23 (N): CB 38.951 38.951 37.912 1.039 RESID 23 (N): H 8.775 8.775 8.281 0.494 RESID 24 (L): N 113.779 113.779 118.465 -4.686 RESID 24 (L): HA 4.165 4.165 4.307 -0.142 RESID 24 (L): CA 53.988 53.988 55.622 -1.634 RESID 24 (L): CB 42.470 42.470 42.263 0.207 RESID 24 (L): H 7.484 7.484 7.853 -0.369 RESID 25 (E): N 125.494 125.494 120.045 5.449 RESID 25 (E): HA 4.237 4.237 4.495 -0.258 RESID 25 (E): CA 56.922 56.922 55.896 1.026 RESID 25 (E): CB 30.184 30.184 31.203 -1.019 RESID 25 (E): H 8.614 8.614 8.441 0.173 RESID 26 (T): N 117.323 117.323 111.229 6.094 RESID 26 (T): HA 3.929 3.929 4.277 -0.348 RESID 26 (T): CA 65.338 65.338 64.210 1.128 RESID 26 (T): CB 68.869 68.869 68.994 -0.125 RESID 26 (T): H 8.446 8.446 8.583 -0.137 RESID 27 (K): N 116.583 116.583 120.302 -3.719 RESID 27 (K): HA 3.969 3.969 4.628 -0.659 RESID 27 (K): CA 57.154 57.154 54.815 2.339 RESID 27 (K): CB 31.640 31.640 32.371 -0.731 RESID 27 (K): H 7.815 7.815 7.897 -0.082 RESID 28 (V): N 119.890 119.890 122.348 -2.458 RESID 28 (V): HA 3.688 3.688 4.072 -0.384 RESID 28 (V): CA 65.494 65.494 62.339 3.155 RESID 28 (V): CB 31.235 31.235 32.453 -1.218 RESID 28 (V): H 7.729 7.729 7.385 0.344 RESID 29 (T): N 115.174 115.174 115.637 -0.463 RESID 29 (T): HA 4.710 4.710 4.708 0.002 RESID 29 (T): CA 58.801 58.801 60.665 -1.864 RESID 29 (T): CB 72.384 72.384 71.231 1.153 RESID 29 (T): H 6.839 6.839 7.867 -1.028 RESID 30 (E): N 120.999 120.999 120.647 0.352 RESID 30 (E): HA 3.649 3.649 3.969 -0.320 RESID 30 (E): CA 60.107 60.107 59.745 0.361 RESID 30 (E): CB 29.268 29.268 29.354 -0.086 RESID 30 (E): H 9.362 9.362 8.978 0.384 RESID 31 (E): N 117.782 117.782 119.469 -1.687 RESID 31 (E): HA 4.057 4.057 4.203 -0.146 RESID 31 (E): CA 60.557 60.557 58.783 1.774 RESID 31 (E): CB 28.222 28.222 29.221 -0.999 RESID 31 (E): H 8.855 8.855 8.679 0.176 RESID 32 (L): N 122.456 122.456 122.234 0.222 RESID 32 (L): HA 4.294 4.294 4.128 0.166 RESID 32 (L): CA 58.180 58.180 57.783 0.397 RESID 32 (L): CB 42.307 42.307 41.636 0.671 RESID 32 (L): H 7.873 7.873 7.416 0.457 RESID 33 (L): N 116.678 116.678 119.138 -2.460 RESID 33 (L): HA 4.143 4.143 3.836 0.307 RESID 33 (L): CA 57.557 57.557 58.196 -0.639 RESID 33 (L): CB 42.668 42.668 41.626 1.042 RESID 33 (L): H 7.705 7.705 7.965 -0.260 RESID 34 (F): N 121.458 121.458 119.847 1.611 RESID 34 (F): HA 3.787 3.787 4.181 -0.394 RESID 34 (F): CA 62.606 62.606 61.939 0.667 RESID 34 (F): CB 39.466 39.466 39.331 0.135 RESID 34 (F): H 9.047 9.047 8.550 0.497 RESID 35 (E): N 117.448 117.448 120.178 -2.730 RESID 35 (E): HA 4.081 4.081 4.011 0.070 RESID 35 (E): CA 59.195 59.195 59.341 -0.146 RESID 35 (E): CB 29.744 29.744 29.629 0.115 RESID 35 (E): H 7.937 7.937 8.147 -0.210 RESID 36 (L): N 119.947 119.947 119.191 0.756 RESID 36 (L): HA 4.144 4.144 4.123 0.021 RESID 36 (L): CA 57.880 57.880 57.252 0.628 RESID 36 (L): CB 43.212 43.212 42.321 0.891 RESID 36 (L): H 8.247 8.247 7.969 0.278 RESID 37 (F): N 114.426 114.426 116.419 -1.993 RESID 37 (F): HA 4.032 4.032 4.494 -0.462 RESID 37 (F): CA 62.338 62.338 59.897 2.441 RESID 37 (F): CB 37.658 37.658 38.474 -0.816 RESID 37 (F): H 8.854 8.854 8.501 0.353 RESID 38 (H): CB 28.380 28.380 30.125 -1.745 RESID 39 (Q): N 116.348 116.348 115.888 0.460 RESID 39 (Q): HA 4.087 4.087 4.344 -0.257 RESID 39 (Q): CA 58.184 58.184 56.006 2.178 RESID 39 (Q): CB 29.694 29.694 28.599 1.095 RESID 39 (Q): H 7.461 7.461 8.175 -0.714 RESID 40 (A): N 118.672 118.672 121.094 -2.422 RESID 40 (A): HA 4.451 4.451 4.691 -0.240 RESID 40 (A): CA 51.865 51.865 52.048 -0.183 RESID 40 (A): CB 20.137 20.137 19.565 0.572 RESID 40 (A): H 8.045 8.045 7.782 0.263 RESID 41 (G): N 108.455 108.455 107.812 0.643 RESID 41 (G): CA 44.335 44.335 44.484 -0.149 RESID 41 (G): H 7.644 7.644 7.329 0.315 RESID 43 (V): HA 3.826 3.826 3.411 0.415 RESID 43 (V): CA 61.767 61.767 62.256 -0.489 RESID 43 (V): CB 34.452 34.452 31.912 2.540 RESID 44 (I): N 124.415 124.415 126.541 -2.126 RESID 44 (I): HA 4.165 4.165 4.057 0.108 RESID 44 (I): CA 61.615 61.615 62.842 -1.227 RESID 44 (I): CB 37.807 37.807 37.948 -0.141 RESID 44 (I): H 8.882 8.882 8.307 0.575 RESID 45 (K): N 116.560 116.560 117.061 -0.501 RESID 45 (K): HA 4.675 4.675 4.649 0.026 RESID 45 (K): CA 55.730 55.730 55.728 0.002 RESID 45 (K): CB 35.879 35.879 34.932 0.947 RESID 45 (K): H 7.466 7.466 7.349 0.117 RESID 46 (V): N 122.821 122.821 119.447 3.374 RESID 46 (V): HA 4.728 4.728 4.565 0.163 RESID 46 (V): CA 61.005 61.005 60.906 0.099 RESID 46 (V): CB 34.728 34.728 34.972 -0.244 RESID 46 (V): H 8.662 8.662 8.541 0.121 RESID 47 (K): N 125.397 125.397 125.627 -0.230 RESID 47 (K): HA 4.893 4.893 4.938 -0.045 RESID 47 (K): CA 53.717 53.717 54.316 -0.599 RESID 47 (K): CB 36.707 36.707 34.873 1.834 RESID 47 (K): H 8.641 8.641 8.892 -0.251 RESID 48 (I): N 129.131 129.131 128.354 0.777 RESID 48 (I): HA 4.812 4.812 4.589 0.223 RESID 48 (I): CA 58.595 58.595 57.571 1.024 RESID 48 (I): CB 39.278 39.278 38.564 0.714 RESID 48 (I): H 9.727 9.727 9.189 0.538 RESID 49 (P): HA 4.376 4.376 4.688 -0.312 RESID 49 (P): CA 62.653 62.653 62.098 0.555 RESID 49 (P): CB 33.096 33.096 32.877 0.219 RESID 50 (K): N 117.247 117.247 117.268 -0.021 RESID 50 (K): HA 4.920 4.920 4.368 0.552 RESID 50 (K): CA 53.878 53.878 55.949 -2.071 RESID 50 (K): CB 36.073 36.073 35.609 0.464 RESID 50 (K): H 8.290 8.290 8.038 0.252 RESID 51 (D): N 121.090 121.090 125.456 -4.366 RESID 51 (D): HA 4.642 4.642 4.459 0.183 RESID 51 (D): CA 52.265 52.265 54.415 -2.150 RESID 51 (D): CB 41.700 41.700 42.720 -1.020 RESID 51 (D): H 8.867 8.867 8.599 0.268 RESID 52 (K): N 118.114 118.114 121.441 -3.327 RESID 52 (K): HA 4.137 4.137 4.045 0.092 RESID 52 (K): CA 58.561 58.561 58.630 -0.069 RESID 52 (K): CB 31.724 31.724 32.091 -0.367 RESID 52 (K): H 8.571 8.571 8.581 -0.010 RESID 53 (D): N 118.925 118.925 117.991 0.934 RESID 53 (D): HA 4.822 4.822 4.497 0.325 RESID 53 (D): CA 54.070 54.070 54.510 -0.440 RESID 53 (D): CB 41.632 41.632 41.227 0.405 RESID 53 (D): H 8.201 8.201 8.229 -0.028 RESID 54 (G): N 108.767 108.767 106.401 2.366 RESID 54 (G): CA 45.294 45.294 44.913 0.381 RESID 54 (G): H 8.292 8.292 7.343 0.949 RESID 55 (K): N 123.673 123.673 119.166 4.507 RESID 55 (K): HA 4.664 4.664 4.725 -0.061 RESID 55 (K): CA 53.737 53.737 52.666 1.071 RESID 55 (K): CB 31.779 31.779 34.376 -2.597 RESID 55 (K): H 8.379 8.379 7.701 0.678 RESID 56 (P): HA 4.523 4.523 4.313 0.210 RESID 56 (P): CA 63.238 63.238 63.429 -0.192 RESID 56 (P): CB 32.665 32.665 31.471 1.194 RESID 57 (K): N 121.544 121.544 116.430 5.114 RESID 57 (K): HA 4.263 4.263 3.948 0.315 RESID 57 (K): CA 55.289 55.289 57.148 -1.859 RESID 57 (K): CB 32.036 32.036 30.059 1.977 RESID 57 (K): H 8.285 8.285 8.122 0.163 RESID 58 (Q): N 115.383 115.383 112.609 2.774 RESID 58 (Q): HA 4.346 4.346 3.977 0.369 RESID 58 (Q): CA 56.030 56.030 56.991 -0.961 RESID 58 (Q): CB 27.422 27.422 27.700 -0.278 RESID 58 (Q): H 8.023 8.023 8.541 -0.518 RESID 59 (F): N 114.807 114.807 113.606 1.201 RESID 59 (F): HA 5.138 5.138 5.396 -0.258 RESID 59 (F): CA 54.994 54.994 55.935 -0.942 RESID 59 (F): CB 42.199 42.199 41.618 0.581 RESID 59 (F): H 7.020 7.020 7.672 -0.652 RESID 60 (A): N 116.568 116.568 119.870 -3.302 RESID 60 (A): HA 5.037 5.037 4.685 0.352 RESID 60 (A): CA 49.032 49.032 52.053 -3.021 RESID 60 (A): CB 25.505 25.505 21.621 3.884 RESID 60 (A): H 8.651 8.651 8.713 -0.062 RESID 61 (F): N 115.303 115.303 114.900 0.403 RESID 61 (F): HA 5.556 5.556 5.520 0.036 RESID 61 (F): CA 55.844 55.844 56.895 -1.051 RESID 61 (F): CB 41.864 41.864 44.450 -2.586 RESID 61 (F): H 8.693 8.693 8.835 -0.142 RESID 62 (V): N 123.431 123.431 118.860 4.571 RESID 62 (V): HA 4.214 4.214 4.503 -0.289 RESID 62 (V): CA 61.261 61.261 61.094 0.167 RESID 62 (V): CB 34.004 34.004 35.340 -1.336 RESID 62 (V): H 8.919 8.919 8.947 -0.028 RESID 63 (N): N 124.921 124.921 122.213 2.708 RESID 63 (N): HA 5.405 5.405 5.240 0.165 RESID 63 (N): CA 51.879 51.879 52.245 -0.366 RESID 63 (N): CB 41.433 41.433 41.278 0.155 RESID 63 (N): H 8.739 8.739 8.675 0.064 RESID 64 (F): N 124.871 124.871 120.627 4.244 RESID 64 (F): H 9.366 9.366 8.711 0.655 RESID 71 (P): HA 4.337 4.337 4.174 0.163 RESID 71 (P): CA 65.335 65.335 62.832 2.503 RESID 72 (Y): N 117.100 117.100 127.751 -10.651 RESID 72 (Y): HA 4.417 4.417 3.937 0.480 RESID 72 (Y): CA 60.059 60.059 62.294 -2.235 RESID 72 (Y): CB 38.417 38.417 38.711 -0.294 RESID 72 (Y): H 6.552 6.552 8.563 -2.011 RESID 73 (A): N 120.670 120.670 120.499 0.171 RESID 73 (A): HA 3.689 3.689 4.098 -0.409 RESID 73 (A): CA 55.419 55.419 54.725 0.694 RESID 73 (A): CB 19.298 19.298 18.271 1.027 RESID 73 (A): H 8.655 8.655 8.543 0.112 RESID 74 (M): N 114.988 114.988 117.160 -2.172 RESID 74 (M): HA 3.976 3.976 4.280 -0.304 RESID 74 (M): CA 59.048 59.048 57.041 2.007 RESID 74 (M): CB 31.881 31.881 31.884 -0.003 RESID 74 (M): H 7.871 7.871 7.792 0.079 RESID 75 (N): N 115.658 115.658 116.985 -1.327 RESID 75 (N): HA 4.461 4.461 4.618 -0.157 RESID 75 (N): CA 55.695 55.695 54.918 0.777 RESID 75 (N): CB 38.867 38.867 39.561 -0.694 RESID 75 (N): H 7.672 7.672 7.657 0.015 RESID 76 (L): N 119.070 119.070 120.320 -1.250 RESID 76 (L): HA 4.093 4.093 4.196 -0.103 RESID 76 (L): CA 57.186 57.186 57.395 -0.209 RESID 76 (L): CB 44.334 44.334 42.264 2.071 RESID 76 (L): H 8.314 8.314 7.719 0.595 RESID 77 (L): HA 4.460 4.460 4.428 0.032 RESID 77 (L): CA 54.368 54.368 54.651 -0.283 RESID 77 (L): CB 43.182 43.182 41.514 1.668 RESID 78 (N): N 117.194 117.194 118.967 -1.773 RESID 78 (N): HA 4.344 4.344 4.514 -0.170 RESID 78 (N): CA 55.572 55.572 54.381 1.191 RESID 78 (N): CB 37.867 37.867 37.683 0.184 RESID 78 (N): H 7.365 7.365 8.299 -0.934 RESID 79 (G): N 113.761 113.761 109.728 4.033 RESID 79 (G): CA 45.708 45.708 44.725 0.983 RESID 79 (G): H 7.984 7.984 8.202 -0.218 RESID 80 (I): N 120.929 120.929 116.928 4.001 RESID 80 (I): HA 4.014 4.014 4.642 -0.628 RESID 80 (I): CA 61.916 61.916 59.940 1.976 RESID 80 (I): CB 37.786 37.786 40.710 -2.924 RESID 80 (I): H 7.608 7.608 7.458 0.150 RESID 81 (K): N 123.780 123.780 124.717 -0.937 RESID 81 (K): HA 4.373 4.373 4.575 -0.202 RESID 81 (K): CA 56.191 56.191 56.245 -0.054 RESID 81 (K): CB 33.566 33.566 33.155 0.411 RESID 81 (K): H 8.403 8.403 8.150 0.253 RESID 82 (L): N 123.379 123.379 120.047 3.332 RESID 82 (L): H 8.005 8.005 8.594 -0.589 RESID 83 (Y): HA 4.017 4.017 4.380 -0.363 RESID 83 (Y): CA 59.067 59.067 58.685 0.382 RESID 83 (Y): CB 35.388 35.388 38.145 -2.757 RESID 84 (G): N 101.910 101.910 105.272 -3.362 RESID 84 (G): CA 45.257 45.257 44.747 0.510 RESID 84 (G): H 8.529 8.529 8.105 0.424 RESID 85 (R): N 122.603 122.603 122.229 0.374 RESID 85 (R): HA 5.097 5.097 4.715 0.382 RESID 85 (R): CA 52.822 52.822 53.275 -0.453 RESID 85 (R): CB 33.098 33.098 30.945 2.153 RESID 85 (R): H 7.702 7.702 8.078 -0.376 RESID 86 (P): HA 4.574 4.574 4.490 0.084 RESID 86 (P): CA 61.715 61.715 62.083 -0.368 RESID 86 (P): CB 31.935 31.935 32.646 -0.711 RESID 87 (I): N 121.380 121.380 123.785 -2.405 RESID 87 (I): HA 4.604 4.604 3.872 0.732 RESID 87 (I): CA 62.152 62.152 61.135 1.017 RESID 87 (I): CB 38.662 38.662 37.468 1.194 RESID 87 (I): H 8.704 8.704 8.026 0.678 RESID 88 (K): N 123.494 123.494 130.303 -6.809 RESID 88 (K): HA 4.953 4.953 4.754 0.199 RESID 88 (K): CA 54.448 54.448 53.922 0.526 RESID 88 (K): CB 34.341 34.341 33.484 0.857 RESID 88 (K): H 7.937 7.937 8.701 -0.764 RESID 89 (I): N 127.611 127.611 127.839 -0.228 RESID 89 (I): HA 5.085 5.085 4.664 0.421 RESID 89 (I): CA 60.925 60.925 62.373 -1.448 RESID 89 (I): CB 39.108 39.108 38.821 0.287 RESID 89 (I): H 8.854 8.854 8.931 -0.077 RESID 90 (Q): N 124.381 124.381 124.821 -0.440 RESID 90 (Q): HA 4.747 4.747 4.651 0.096 RESID 90 (Q): CA 54.322 54.322 54.271 0.051 RESID 90 (Q): CB 33.776 33.776 33.943 -0.167 RESID 90 (Q): H 9.485 9.485 9.205 0.280 RESID 91 (F): N 121.091 121.091 118.851 2.240 RESID 91 (F): HA 4.645 4.645 4.834 -0.189 RESID 91 (F): CA 57.696 57.696 57.282 0.414 RESID 91 (F): CB 39.457 39.457 41.638 -2.181 RESID 91 (F): H 8.680 8.680 8.413 0.267 RESID 94 (G): CA 45.240 45.240 44.273 0.967 RESID 95 (S): N 114.823 114.823 116.358 -1.535 RESID 95 (S): HA 4.018 4.018 4.432 -0.414 RESID 95 (S): CA 57.341 57.341 58.861 -1.520 RESID 95 (S): CB 64.102 64.102 63.617 0.485 RESID 95 (S): H 8.048 8.048 8.316 -0.268 RESID 98 (A): HA 4.525 4.525 4.524 0.001 RESID 98 (A): CA 50.298 50.298 50.803 -0.505 RESID 98 (A): CB 18.359 18.359 19.443 -1.084 RESID 99 (P): HA 4.407 4.407 4.570 -0.163 RESID 99 (P): CA 63.189 63.189 62.719 0.470 RESID 99 (P): CB 32.066 32.066 32.468 -0.402 RESID 100 (Q): N 121.060 121.060 120.939 0.121 RESID 100 (Q): HA 4.342 4.342 4.214 0.128 RESID 100 (Q): CA 55.418 55.418 57.272 -1.854 RESID 100 (Q): CB 29.837 29.837 29.129 0.708 RESID 100 (Q): H 8.551 8.551 8.712 -0.161 N HA C CA CB H RESID 4 (F): -3.339 -0.118 ----- 0.573 -1.006 -0.215 RESID 5 (E): -0.553 -0.326 ----- 1.564 -1.148 -0.396 RESID 6 (L): -1.466 -0.384 ----- 2.234 -2.380 -0.277 RESID 7 (R): -1.126 -0.281 ----- 1.761 -0.141 -0.358 RESID 9 (Q): ----- -0.083 ----- 0.087 0.999 ----- RESID 10 (Q): 3.789 0.171 ----- -0.130 0.559 -0.384 RESID 11 (A): 2.949 -0.340 ----- 2.017 -2.071 0.319 RESID 12 (L): 1.368 -0.188 ----- 1.323 -0.508 -0.001 RESID 13 (A): 0.067 -0.451 ----- 2.110 -2.257 -0.232 RESID 14 (E): -2.288 -0.512 ----- 1.861 0.189 -0.508 RESID 15 (A): 0.074 -0.497 ----- 3.299 -2.709 -0.179 RESID 16 (D): -2.734 0.311 ----- 0.416 0.381 -0.508 RESID 17 (R): ----- 0.275 ----- -0.333 1.685 ----- RESID 18 (T): 0.590 0.650 ----- 0.044 -1.221 0.250 RESID 19 (L): -3.412 -0.044 ----- -0.506 0.222 -0.134 RESID 20 (F): -4.334 0.759 ----- -1.633 0.613 0.117 RESID 21 (V): 1.115 -0.481 ----- -0.423 -1.809 1.151 RESID 22 (G): 0.908 ----- ----- 0.139 ----- -0.214 RESID 23 (N): 0.206 0.036 ----- -0.544 1.039 0.494 RESID 24 (L): -4.686 -0.142 ----- -1.634 0.207 -0.369 RESID 25 (E): 5.449 -0.258 ----- 1.026 -1.019 0.173 RESID 26 (T): 6.094 -0.348 ----- 1.128 -0.125 -0.137 RESID 27 (K): -3.719 -0.659 ----- 2.339 -0.731 -0.082 RESID 28 (V): -2.458 -0.384 ----- 3.155 -1.218 0.344 RESID 29 (T): -0.463 0.002 ----- -1.864 1.153 -1.028 RESID 30 (E): 0.352 -0.320 ----- 0.361 -0.086 0.384 RESID 31 (E): -1.687 -0.146 ----- 1.774 -0.999 0.176 RESID 32 (L): 0.222 0.166 ----- 0.397 0.671 0.457 RESID 33 (L): -2.460 0.307 ----- -0.639 1.042 -0.260 RESID 34 (F): 1.611 -0.394 ----- 0.667 0.135 0.497 RESID 35 (E): -2.730 0.070 ----- -0.146 0.115 -0.210 RESID 36 (L): 0.756 0.021 ----- 0.628 0.891 0.278 RESID 37 (F): -1.993 -0.462 ----- 2.441 -0.816 0.353 RESID 38 (H): ----- ----- ----- ----- -1.745 ----- RESID 39 (Q): 0.460 -0.257 ----- 2.178 1.095 -0.714 RESID 40 (A): -2.422 -0.240 ----- -0.183 0.572 0.263 RESID 41 (G): 0.643 ----- ----- -0.149 ----- 0.315 RESID 43 (V): ----- 0.415 ----- -0.489 2.540 ----- RESID 44 (I): -2.126 0.108 ----- -1.227 -0.141 0.575 RESID 45 (K): -0.501 0.026 ----- 0.002 0.947 0.117 RESID 46 (V): 3.374 0.163 ----- 0.099 -0.244 0.121 RESID 47 (K): -0.230 -0.045 ----- -0.599 1.834 -0.251 RESID 48 (I): 0.777 0.223 ----- 1.024 0.714 0.538 RESID 49 (P): ----- -0.312 ----- 0.555 0.219 ----- RESID 50 (K): -0.021 0.552 ----- -2.071 0.464 0.252 RESID 51 (D): -4.366 0.183 ----- -2.150 -1.020 0.268 RESID 52 (K): -3.327 0.092 ----- -0.069 -0.367 -0.010 RESID 53 (D): 0.934 0.325 ----- -0.440 0.405 -0.028 RESID 54 (G): 2.366 ----- ----- 0.381 ----- 0.949 RESID 55 (K): 4.507 -0.061 ----- 1.071 -2.597 0.678 RESID 56 (P): ----- 0.210 ----- -0.192 1.194 ----- RESID 57 (K): 5.114 0.315 ----- -1.859 1.977 0.163 RESID 58 (Q): 2.774 0.369 ----- -0.961 -0.278 -0.518 RESID 59 (F): 1.201 -0.258 ----- -0.942 0.581 -0.652 RESID 60 (A): -3.302 0.352 ----- -3.021 3.884 -0.062 RESID 61 (F): 0.403 0.036 ----- -1.051 -2.586 -0.142 RESID 62 (V): 4.571 -0.289 ----- 0.167 -1.336 -0.028 RESID 63 (N): 2.708 0.165 ----- -0.366 0.155 0.064 RESID 64 (F): 4.244 ----- ----- ----- ----- 0.655 RESID 71 (P): ----- 0.163 ----- 2.503 ----- ----- RESID 72 (Y): -10.651 0.480 ----- -2.235 -0.294 -2.011 RESID 73 (A): 0.171 -0.409 ----- 0.694 1.027 0.112 RESID 74 (M): -2.172 -0.304 ----- 2.007 -0.003 0.079 RESID 75 (N): -1.327 -0.157 ----- 0.777 -0.694 0.015 RESID 76 (L): -1.250 -0.103 ----- -0.209 2.071 0.595 RESID 77 (L): ----- 0.032 ----- -0.283 1.668 ----- RESID 78 (N): -1.773 -0.170 ----- 1.191 0.184 -0.934 RESID 79 (G): 4.033 ----- ----- 0.983 ----- -0.218 RESID 80 (I): 4.001 -0.628 ----- 1.976 -2.924 0.150 RESID 81 (K): -0.937 -0.202 ----- -0.054 0.411 0.253 RESID 82 (L): 3.332 ----- ----- ----- ----- -0.589 RESID 83 (Y): ----- -0.363 ----- 0.382 -2.757 ----- RESID 84 (G): -3.362 ----- ----- 0.510 ----- 0.424 RESID 85 (R): 0.374 0.382 ----- -0.453 2.153 -0.376 RESID 86 (P): ----- 0.084 ----- -0.368 -0.711 ----- RESID 87 (I): -2.405 0.732 ----- 1.017 1.194 0.678 RESID 88 (K): -6.809 0.199 ----- 0.526 0.857 -0.764 RESID 89 (I): -0.228 0.421 ----- -1.448 0.287 -0.077 RESID 90 (Q): -0.440 0.096 ----- 0.051 -0.167 0.280 RESID 91 (F): 2.240 -0.189 ----- 0.414 -2.181 0.267 RESID 94 (G): ----- ----- ----- 0.967 ----- ----- RESID 95 (S): -1.535 -0.414 ----- -1.520 0.485 -0.268 RESID 98 (A): ----- 0.001 ----- -0.505 -1.084 ----- RESID 99 (P): ----- -0.163 ----- 0.470 -0.402 ----- RESID 100 (Q): 0.121 0.128 ----- -1.854 0.708 -0.161 DATA CS_STAT_INFO N RMS: 2.960 ppm Count: 72 Average Difference: 0.205 +/- 2.974 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 89 Average Difference: 0.023 +/- 0.339 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: 1.323 ppm Count: 83 Average Difference: -0.246 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 1.340 ppm Count: 77 Average Difference: 0.070 +/- 1.347 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 72 Average Difference: 0.007 +/- 0.485 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.204 4.204 4.465 -0.261 RESID 3 (E): CA 57.868 57.868 56.126 1.742 RESID 3 (E): CB 29.724 29.724 30.454 -0.730 RESID 4 (F): N 119.740 119.740 121.678 -1.938 RESID 4 (F): HA 4.424 4.424 4.632 -0.208 RESID 4 (F): CA 59.181 59.181 59.144 0.037 RESID 4 (F): CB 39.244 39.244 41.095 -1.851 RESID 4 (F): H 8.308 8.308 8.625 -0.317 RESID 5 (E): N 121.100 121.100 120.454 0.646 RESID 5 (E): HA 4.143 4.143 4.253 -0.110 RESID 5 (E): CA 57.557 57.557 55.835 1.722 RESID 5 (E): CB 29.709 29.709 30.215 -0.506 RESID 5 (E): H 8.106 8.106 8.498 -0.392 RESID 6 (L): N 122.001 122.001 122.337 -0.336 RESID 6 (L): HA 4.188 4.188 4.296 -0.108 RESID 6 (L): CA 56.559 56.559 54.715 1.845 RESID 6 (L): CB 41.866 41.866 41.303 0.563 RESID 6 (L): H 8.143 8.143 7.814 0.329 RESID 7 (R): N 120.759 120.759 122.612 -1.853 RESID 7 (R): HA 4.195 4.195 4.110 0.085 RESID 7 (R): CA 57.442 57.442 56.287 1.155 RESID 7 (R): CB 30.154 30.154 30.270 -0.116 RESID 7 (R): H 8.205 8.205 8.339 -0.134 RESID 9 (Q): HA 4.099 4.099 4.649 -0.550 RESID 9 (Q): CA 57.781 57.781 54.678 3.103 RESID 9 (Q): CB 30.151 30.151 30.755 -0.604 RESID 10 (Q): N 120.456 120.456 119.447 1.009 RESID 10 (Q): HA 4.163 4.163 4.110 0.053 RESID 10 (Q): CA 57.276 57.276 58.104 -0.828 RESID 10 (Q): CB 28.838 28.838 29.217 -0.379 RESID 10 (Q): H 8.300 8.300 8.714 -0.414 RESID 11 (A): N 123.706 123.706 117.324 6.382 RESID 11 (A): HA 4.223 4.223 4.319 -0.096 RESID 11 (A): CA 53.647 53.647 51.029 2.618 RESID 11 (A): CB 18.506 18.506 20.035 -1.529 RESID 11 (A): H 8.164 8.164 7.564 0.600 RESID 12 (L): N 120.921 120.921 121.643 -0.722 RESID 12 (L): HA 4.194 4.194 4.188 0.006 RESID 12 (L): CA 56.397 56.397 55.523 0.874 RESID 12 (L): CB 41.917 41.917 42.270 -0.353 RESID 12 (L): H 8.106 8.106 8.220 -0.114 RESID 13 (A): N 122.753 122.753 124.510 -1.757 RESID 13 (A): HA 4.241 4.241 4.634 -0.393 RESID 13 (A): CA 53.807 53.807 52.362 1.445 RESID 13 (A): CB 18.459 18.459 20.156 -1.697 RESID 13 (A): H 8.082 8.082 8.471 -0.389 RESID 14 (E): N 117.322 117.322 116.592 0.730 RESID 14 (E): HA 4.145 4.145 4.466 -0.321 RESID 14 (E): CA 57.792 57.792 56.309 1.483 RESID 14 (E): CB 33.094 33.094 29.683 3.411 RESID 14 (E): H 8.061 8.061 8.294 -0.233 RESID 15 (A): N 124.763 124.763 122.497 2.266 RESID 15 (A): HA 4.124 4.124 4.315 -0.191 RESID 15 (A): CA 54.878 54.878 52.621 2.256 RESID 15 (A): CB 18.338 18.338 18.969 -0.631 RESID 15 (A): H 8.187 8.187 8.003 0.184 RESID 16 (D): N 116.873 116.873 116.677 0.196 RESID 16 (D): HA 4.792 4.792 4.660 0.132 RESID 16 (D): CA 55.590 55.590 53.480 2.110 RESID 16 (D): CB 40.570 40.570 42.327 -1.757 RESID 16 (D): H 8.265 8.265 7.837 0.428 RESID 17 (R): HA 4.622 4.622 4.488 0.134 RESID 17 (R): CA 56.102 56.102 55.958 0.144 RESID 17 (R): CB 31.110 31.110 32.100 -0.990 RESID 18 (T): N 116.427 116.427 114.287 2.140 RESID 18 (T): HA 5.705 5.705 5.176 0.529 RESID 18 (T): CA 61.803 61.803 61.392 0.411 RESID 18 (T): CB 71.287 71.287 71.119 0.168 RESID 18 (T): H 7.746 7.746 7.732 0.014 RESID 19 (L): N 123.139 123.139 126.003 -2.864 RESID 19 (L): HA 5.032 5.032 4.705 0.327 RESID 19 (L): CA 53.216 53.216 53.386 -0.170 RESID 19 (L): CB 45.957 45.957 45.089 0.868 RESID 19 (L): H 9.115 9.115 9.106 0.009 RESID 20 (F): N 123.458 123.458 127.920 -4.462 RESID 20 (F): HA 5.003 5.003 4.232 0.771 RESID 20 (F): CA 56.576 56.576 57.667 -1.091 RESID 20 (F): CB 41.207 41.207 40.558 0.649 RESID 20 (F): H 8.698 8.698 8.201 0.497 RESID 21 (V): N 127.543 127.543 126.988 0.555 RESID 21 (V): HA 4.477 4.477 4.998 -0.521 RESID 21 (V): CA 60.751 60.751 60.737 0.014 RESID 21 (V): CB 33.228 33.228 34.408 -1.180 RESID 21 (V): H 8.747 8.747 7.615 1.132 RESID 22 (G): N 112.849 112.849 111.891 0.958 RESID 22 (G): CA 43.109 43.109 43.021 0.088 RESID 22 (G): H 9.050 9.050 9.211 -0.161 RESID 23 (N): N 116.374 116.374 115.435 0.939 RESID 23 (N): HA 4.443 4.443 4.384 0.059 RESID 23 (N): CA 53.356 53.356 54.056 -0.700 RESID 23 (N): CB 38.951 38.951 38.087 0.863 RESID 23 (N): H 8.775 8.775 8.274 0.501 RESID 24 (L): N 113.779 113.779 118.445 -4.666 RESID 24 (L): HA 4.165 4.165 4.244 -0.079 RESID 24 (L): CA 53.988 53.988 55.573 -1.585 RESID 24 (L): CB 42.470 42.470 42.127 0.343 RESID 24 (L): H 7.484 7.484 7.859 -0.375 RESID 25 (E): N 125.494 125.494 119.004 6.490 RESID 25 (E): HA 4.237 4.237 4.397 -0.160 RESID 25 (E): CA 56.922 56.922 56.368 0.554 RESID 25 (E): CB 30.184 30.184 31.269 -1.085 RESID 25 (E): H 8.614 8.614 8.302 0.312 RESID 26 (T): N 117.323 117.323 112.181 5.142 RESID 26 (T): HA 3.929 3.929 4.165 -0.236 RESID 26 (T): CA 65.338 65.338 64.809 0.529 RESID 26 (T): CB 68.869 68.869 68.933 -0.064 RESID 26 (T): H 8.446 8.446 8.729 -0.283 RESID 27 (K): N 116.583 116.583 119.974 -3.391 RESID 27 (K): HA 3.969 3.969 4.525 -0.556 RESID 27 (K): CA 57.154 57.154 54.513 2.642 RESID 27 (K): CB 31.640 31.640 32.522 -0.882 RESID 27 (K): H 7.815 7.815 7.747 0.068 RESID 28 (V): N 119.890 119.890 120.992 -1.102 RESID 28 (V): HA 3.688 3.688 4.213 -0.525 RESID 28 (V): CA 65.494 65.494 62.704 2.790 RESID 28 (V): CB 31.235 31.235 32.730 -1.495 RESID 28 (V): H 7.729 7.729 7.670 0.059 RESID 29 (T): N 115.174 115.174 113.608 1.566 RESID 29 (T): HA 4.710 4.710 4.692 0.018 RESID 29 (T): CA 58.801 58.801 60.650 -1.849 RESID 29 (T): CB 72.384 72.384 71.254 1.130 RESID 29 (T): H 6.839 6.839 7.897 -1.058 RESID 30 (E): N 120.999 120.999 120.061 0.938 RESID 30 (E): HA 3.649 3.649 4.044 -0.395 RESID 30 (E): CA 60.107 60.107 59.700 0.407 RESID 30 (E): CB 29.268 29.268 29.389 -0.121 RESID 30 (E): H 9.362 9.362 8.910 0.452 RESID 31 (E): N 117.782 117.782 120.170 -2.388 RESID 31 (E): HA 4.057 4.057 4.120 -0.063 RESID 31 (E): CA 60.557 60.557 59.117 1.440 RESID 31 (E): CB 28.222 28.222 29.142 -0.920 RESID 31 (E): H 8.855 8.855 8.758 0.097 RESID 32 (L): N 122.456 122.456 121.200 1.256 RESID 32 (L): HA 4.294 4.294 4.091 0.203 RESID 32 (L): CA 58.180 58.180 57.554 0.626 RESID 32 (L): CB 42.307 42.307 41.443 0.864 RESID 32 (L): H 7.873 7.873 7.326 0.547 RESID 33 (L): N 116.678 116.678 119.569 -2.891 RESID 33 (L): HA 4.143 4.143 3.809 0.334 RESID 33 (L): CA 57.557 57.557 58.219 -0.662 RESID 33 (L): CB 42.668 42.668 41.640 1.028 RESID 33 (L): H 7.705 7.705 7.830 -0.125 RESID 34 (F): N 121.458 121.458 119.845 1.613 RESID 34 (F): HA 3.787 3.787 4.198 -0.411 RESID 34 (F): CA 62.606 62.606 61.603 1.003 RESID 34 (F): CB 39.466 39.466 39.486 -0.020 RESID 34 (F): H 9.047 9.047 8.364 0.683 RESID 35 (E): N 117.448 117.448 118.050 -0.602 RESID 35 (E): HA 4.081 4.081 4.229 -0.148 RESID 35 (E): CA 59.195 59.195 58.282 0.913 RESID 35 (E): CB 29.744 29.744 29.856 -0.112 RESID 35 (E): H 7.937 7.937 8.001 -0.064 RESID 36 (L): N 119.947 119.947 121.679 -1.732 RESID 36 (L): HA 4.144 4.144 3.938 0.206 RESID 36 (L): CA 57.880 57.880 57.397 0.483 RESID 36 (L): CB 43.212 43.212 42.098 1.114 RESID 36 (L): H 8.247 8.247 7.846 0.401 RESID 37 (F): N 114.426 114.426 113.625 0.801 RESID 37 (F): HA 4.032 4.032 4.508 -0.476 RESID 37 (F): CA 62.338 62.338 58.672 3.666 RESID 37 (F): CB 37.658 37.658 38.294 -0.636 RESID 37 (F): H 8.854 8.854 8.173 0.681 RESID 38 (H): CB 28.380 28.380 30.158 -1.778 RESID 39 (Q): N 116.348 116.348 116.548 -0.200 RESID 39 (Q): HA 4.087 4.087 4.277 -0.190 RESID 39 (Q): CA 58.184 58.184 57.161 1.023 RESID 39 (Q): CB 29.694 29.694 28.957 0.737 RESID 39 (Q): H 7.461 7.461 8.659 -1.198 RESID 40 (A): N 118.672 118.672 120.616 -1.944 RESID 40 (A): HA 4.451 4.451 4.583 -0.132 RESID 40 (A): CA 51.865 51.865 52.933 -1.068 RESID 40 (A): CB 20.137 20.137 20.117 0.020 RESID 40 (A): H 8.045 8.045 7.790 0.255 RESID 41 (G): N 108.455 108.455 106.025 2.430 RESID 41 (G): CA 44.335 44.335 44.952 -0.617 RESID 41 (G): H 7.644 7.644 7.408 0.236 RESID 43 (V): HA 3.826 3.826 3.865 -0.039 RESID 43 (V): CA 61.767 61.767 62.821 -1.054 RESID 43 (V): CB 34.452 34.452 31.883 2.569 RESID 44 (I): N 124.415 124.415 127.131 -2.716 RESID 44 (I): HA 4.165 4.165 4.036 0.129 RESID 44 (I): CA 61.615 61.615 63.686 -2.071 RESID 44 (I): CB 37.807 37.807 38.381 -0.574 RESID 44 (I): H 8.882 8.882 8.718 0.164 RESID 45 (K): N 116.560 116.560 117.570 -1.010 RESID 45 (K): HA 4.675 4.675 4.735 -0.060 RESID 45 (K): CA 55.730 55.730 55.404 0.326 RESID 45 (K): CB 35.879 35.879 35.427 0.452 RESID 45 (K): H 7.466 7.466 7.532 -0.066 RESID 46 (V): N 122.821 122.821 119.520 3.301 RESID 46 (V): HA 4.728 4.728 4.784 -0.056 RESID 46 (V): CA 61.005 61.005 60.836 0.169 RESID 46 (V): CB 34.728 34.728 35.104 -0.376 RESID 46 (V): H 8.662 8.662 8.534 0.128 RESID 47 (K): N 125.397 125.397 124.757 0.640 RESID 47 (K): HA 4.893 4.893 4.909 -0.016 RESID 47 (K): CA 53.717 53.717 54.842 -1.125 RESID 47 (K): CB 36.707 36.707 35.581 1.126 RESID 47 (K): H 8.641 8.641 8.967 -0.326 RESID 48 (I): N 129.131 129.131 127.951 1.180 RESID 48 (I): HA 4.812 4.812 4.533 0.279 RESID 48 (I): CA 58.595 58.595 57.361 1.234 RESID 48 (I): CB 39.278 39.278 38.289 0.988 RESID 48 (I): H 9.727 9.727 9.251 0.476 RESID 49 (P): HA 4.376 4.376 4.589 -0.213 RESID 49 (P): CA 62.653 62.653 62.160 0.493 RESID 49 (P): CB 33.096 33.096 32.571 0.525 RESID 50 (K): N 117.247 117.247 118.291 -1.044 RESID 50 (K): HA 4.920 4.920 4.373 0.547 RESID 50 (K): CA 53.878 53.878 55.805 -1.927 RESID 50 (K): CB 36.073 36.073 35.194 0.879 RESID 50 (K): H 8.290 8.290 8.077 0.213 RESID 51 (D): N 121.090 121.090 125.714 -4.624 RESID 51 (D): HA 4.642 4.642 4.509 0.133 RESID 51 (D): CA 52.265 52.265 54.915 -2.650 RESID 51 (D): CB 41.700 41.700 42.501 -0.800 RESID 51 (D): H 8.867 8.867 8.701 0.166 RESID 52 (K): N 118.114 118.114 121.506 -3.392 RESID 52 (K): HA 4.137 4.137 4.086 0.051 RESID 52 (K): CA 58.561 58.561 58.679 -0.118 RESID 52 (K): CB 31.724 31.724 31.954 -0.230 RESID 52 (K): H 8.571 8.571 8.682 -0.111 RESID 53 (D): N 118.925 118.925 117.904 1.021 RESID 53 (D): HA 4.822 4.822 4.559 0.263 RESID 53 (D): CA 54.070 54.070 54.248 -0.178 RESID 53 (D): CB 41.632 41.632 40.971 0.661 RESID 53 (D): H 8.201 8.201 7.997 0.204 RESID 54 (G): N 108.767 108.767 107.666 1.101 RESID 54 (G): CA 45.294 45.294 45.371 -0.077 RESID 54 (G): H 8.292 8.292 7.681 0.611 RESID 55 (K): N 123.673 123.673 119.330 4.343 RESID 55 (K): HA 4.664 4.664 4.715 -0.051 RESID 55 (K): CA 53.737 53.737 52.924 0.813 RESID 55 (K): CB 31.779 31.779 34.397 -2.618 RESID 55 (K): H 8.379 8.379 7.742 0.637 RESID 56 (P): HA 4.523 4.523 4.522 0.001 RESID 56 (P): CA 63.238 63.238 63.073 0.165 RESID 56 (P): CB 32.665 32.665 31.319 1.346 RESID 57 (K): N 121.544 121.544 116.854 4.690 RESID 57 (K): HA 4.263 4.263 4.013 0.250 RESID 57 (K): CA 55.289 55.289 57.456 -2.167 RESID 57 (K): CB 32.036 32.036 30.401 1.635 RESID 57 (K): H 8.285 8.285 8.303 -0.018 RESID 58 (Q): N 115.383 115.383 112.682 2.701 RESID 58 (Q): HA 4.346 4.346 4.049 0.297 RESID 58 (Q): CA 56.030 56.030 57.094 -1.064 RESID 58 (Q): CB 27.422 27.422 27.253 0.169 RESID 58 (Q): H 8.023 8.023 8.587 -0.564 RESID 59 (F): N 114.807 114.807 114.380 0.427 RESID 59 (F): HA 5.138 5.138 5.047 0.091 RESID 59 (F): CA 54.994 54.994 56.170 -1.176 RESID 59 (F): CB 42.199 42.199 41.923 0.276 RESID 59 (F): H 7.020 7.020 8.081 -1.061 RESID 60 (A): N 116.568 116.568 120.950 -4.382 RESID 60 (A): HA 5.037 5.037 4.463 0.574 RESID 60 (A): CA 49.032 49.032 51.154 -2.122 RESID 60 (A): CB 25.505 25.505 22.355 3.150 RESID 60 (A): H 8.651 8.651 8.688 -0.037 RESID 61 (F): N 115.303 115.303 116.404 -1.101 RESID 61 (F): HA 5.556 5.556 5.475 0.081 RESID 61 (F): CA 55.844 55.844 56.209 -0.365 RESID 61 (F): CB 41.864 41.864 44.325 -2.461 RESID 61 (F): H 8.693 8.693 8.746 -0.053 RESID 62 (V): N 123.431 123.431 120.256 3.175 RESID 62 (V): HA 4.214 4.214 4.497 -0.283 RESID 62 (V): CA 61.261 61.261 61.189 0.072 RESID 62 (V): CB 34.004 34.004 34.808 -0.804 RESID 62 (V): H 8.919 8.919 8.739 0.180 RESID 63 (N): N 124.921 124.921 126.329 -1.408 RESID 63 (N): HA 5.405 5.405 5.582 -0.177 RESID 63 (N): CA 51.879 51.879 52.827 -0.947 RESID 63 (N): CB 41.433 41.433 41.262 0.171 RESID 63 (N): H 8.739 8.739 8.958 -0.219 RESID 64 (F): N 124.871 124.871 122.943 1.928 RESID 64 (F): H 9.366 9.366 8.528 0.838 RESID 71 (P): HA 4.337 4.337 4.633 -0.296 RESID 71 (P): CA 65.335 65.335 62.599 2.736 RESID 72 (Y): N 117.100 117.100 129.140 -12.040 RESID 72 (Y): HA 4.417 4.417 3.984 0.433 RESID 72 (Y): CA 60.059 60.059 62.400 -2.341 RESID 72 (Y): CB 38.417 38.417 38.531 -0.114 RESID 72 (Y): H 6.552 6.552 8.504 -1.952 RESID 73 (A): N 120.670 120.670 121.275 -0.605 RESID 73 (A): HA 3.689 3.689 4.053 -0.364 RESID 73 (A): CA 55.419 55.419 54.572 0.847 RESID 73 (A): CB 19.298 19.298 18.242 1.056 RESID 73 (A): H 8.655 8.655 8.345 0.310 RESID 74 (M): N 114.988 114.988 116.442 -1.454 RESID 74 (M): HA 3.976 3.976 4.301 -0.325 RESID 74 (M): CA 59.048 59.048 57.641 1.407 RESID 74 (M): CB 31.881 31.881 32.756 -0.875 RESID 74 (M): H 7.871 7.871 8.125 -0.254 RESID 75 (N): N 115.658 115.658 117.211 -1.553 RESID 75 (N): HA 4.461 4.461 4.641 -0.180 RESID 75 (N): CA 55.695 55.695 54.489 1.206 RESID 75 (N): CB 38.867 38.867 39.432 -0.565 RESID 75 (N): H 7.672 7.672 7.669 0.003 RESID 76 (L): N 119.070 119.070 120.664 -1.594 RESID 76 (L): HA 4.093 4.093 4.177 -0.084 RESID 76 (L): CA 57.186 57.186 57.475 -0.289 RESID 76 (L): CB 44.334 44.334 42.525 1.809 RESID 76 (L): H 8.314 8.314 7.617 0.697 RESID 77 (L): HA 4.460 4.460 4.393 0.067 RESID 77 (L): CA 54.368 54.368 54.245 0.123 RESID 77 (L): CB 43.182 43.182 41.545 1.637 RESID 78 (N): N 117.194 117.194 117.890 -0.696 RESID 78 (N): HA 4.344 4.344 4.476 -0.132 RESID 78 (N): CA 55.572 55.572 54.260 1.312 RESID 78 (N): CB 37.867 37.867 37.511 0.356 RESID 78 (N): H 7.365 7.365 8.576 -1.211 RESID 79 (G): N 113.761 113.761 107.480 6.281 RESID 79 (G): CA 45.708 45.708 44.766 0.942 RESID 79 (G): H 7.984 7.984 8.452 -0.468 RESID 80 (I): N 120.929 120.929 116.555 4.374 RESID 80 (I): HA 4.014 4.014 4.625 -0.611 RESID 80 (I): CA 61.916 61.916 59.870 2.046 RESID 80 (I): CB 37.786 37.786 40.844 -3.058 RESID 80 (I): H 7.608 7.608 7.269 0.339 RESID 81 (K): N 123.780 123.780 123.612 0.168 RESID 81 (K): HA 4.373 4.373 4.472 -0.099 RESID 81 (K): CA 56.191 56.191 56.153 0.039 RESID 81 (K): CB 33.566 33.566 33.109 0.457 RESID 81 (K): H 8.403 8.403 8.016 0.387 RESID 82 (L): N 123.379 123.379 120.203 3.176 RESID 82 (L): H 8.005 8.005 8.482 -0.477 RESID 83 (Y): HA 4.017 4.017 4.441 -0.424 RESID 83 (Y): CA 59.067 59.067 57.981 1.086 RESID 83 (Y): CB 35.388 35.388 38.432 -3.044 RESID 84 (G): N 101.910 101.910 106.221 -4.311 RESID 84 (G): CA 45.257 45.257 44.805 0.452 RESID 84 (G): H 8.529 8.529 8.006 0.523 RESID 85 (R): N 122.603 122.603 122.210 0.393 RESID 85 (R): HA 5.097 5.097 4.725 0.372 RESID 85 (R): CA 52.822 52.822 53.491 -0.669 RESID 85 (R): CB 33.098 33.098 30.908 2.190 RESID 85 (R): H 7.702 7.702 8.075 -0.373 RESID 86 (P): HA 4.574 4.574 4.376 0.198 RESID 86 (P): CA 61.715 61.715 62.100 -0.385 RESID 86 (P): CB 31.935 31.935 32.619 -0.684 RESID 87 (I): N 121.380 121.380 123.874 -2.494 RESID 87 (I): HA 4.604 4.604 3.852 0.752 RESID 87 (I): CA 62.152 62.152 61.015 1.137 RESID 87 (I): CB 38.662 38.662 37.548 1.114 RESID 87 (I): H 8.704 8.704 8.736 -0.032 RESID 88 (K): N 123.494 123.494 128.788 -5.294 RESID 88 (K): HA 4.953 4.953 4.664 0.289 RESID 88 (K): CA 54.448 54.448 53.902 0.546 RESID 88 (K): CB 34.341 34.341 33.775 0.566 RESID 88 (K): H 7.937 7.937 8.679 -0.742 RESID 89 (I): N 127.611 127.611 127.278 0.333 RESID 89 (I): HA 5.085 5.085 4.573 0.512 RESID 89 (I): CA 60.925 60.925 61.359 -0.434 RESID 89 (I): CB 39.108 39.108 38.866 0.242 RESID 89 (I): H 8.854 8.854 8.225 0.629 RESID 90 (Q): N 124.381 124.381 123.819 0.562 RESID 90 (Q): HA 4.747 4.747 4.682 0.065 RESID 90 (Q): CA 54.322 54.322 53.822 0.500 RESID 90 (Q): CB 33.776 33.776 33.254 0.522 RESID 90 (Q): H 9.485 9.485 8.759 0.726 RESID 91 (F): N 121.091 121.091 121.500 -0.409 RESID 91 (F): HA 4.645 4.645 4.581 0.064 RESID 91 (F): CA 57.696 57.696 57.649 0.047 RESID 91 (F): CB 39.457 39.457 40.532 -1.075 RESID 91 (F): H 8.680 8.680 8.713 -0.033 RESID 94 (G): CA 45.240 45.240 44.619 0.621 RESID 95 (S): N 114.823 114.823 116.203 -1.380 RESID 95 (S): HA 4.018 4.018 4.457 -0.439 RESID 95 (S): CA 57.341 57.341 58.202 -0.861 RESID 95 (S): CB 64.102 64.102 63.888 0.214 RESID 95 (S): H 8.048 8.048 8.187 -0.139 RESID 98 (A): HA 4.525 4.525 4.500 0.025 RESID 98 (A): CA 50.298 50.298 49.983 0.315 RESID 98 (A): CB 18.359 18.359 19.810 -1.451 RESID 99 (P): HA 4.407 4.407 4.374 0.033 RESID 99 (P): CA 63.189 63.189 62.673 0.516 RESID 99 (P): CB 32.066 32.066 32.170 -0.104 RESID 100 (Q): N 121.060 121.060 120.959 0.101 RESID 100 (Q): HA 4.342 4.342 4.076 0.266 RESID 100 (Q): CA 55.418 55.418 57.843 -2.425 RESID 100 (Q): CB 29.837 29.837 28.934 0.903 RESID 100 (Q): H 8.551 8.551 8.605 -0.054 N HA C CA CB H RESID 4 (F): -1.938 -0.208 ----- 0.037 -1.851 -0.317 RESID 5 (E): 0.646 -0.110 ----- 1.722 -0.506 -0.392 RESID 6 (L): -0.336 -0.108 ----- 1.845 0.563 0.329 RESID 7 (R): -1.853 0.085 ----- 1.155 -0.116 -0.134 RESID 9 (Q): ----- -0.550 ----- 3.103 -0.604 ----- RESID 10 (Q): 1.009 0.053 ----- -0.828 -0.379 -0.414 RESID 11 (A): 6.382 -0.096 ----- 2.618 -1.529 0.600 RESID 12 (L): -0.722 0.006 ----- 0.874 -0.353 -0.114 RESID 13 (A): -1.757 -0.393 ----- 1.445 -1.697 -0.389 RESID 14 (E): 0.730 -0.321 ----- 1.483 3.411 -0.233 RESID 15 (A): 2.266 -0.191 ----- 2.256 -0.631 0.184 RESID 16 (D): 0.196 0.132 ----- 2.110 -1.757 0.428 RESID 17 (R): ----- 0.134 ----- 0.144 -0.990 ----- RESID 18 (T): 2.140 0.529 ----- 0.411 0.168 0.014 RESID 19 (L): -2.864 0.327 ----- -0.170 0.868 0.009 RESID 20 (F): -4.462 0.771 ----- -1.091 0.649 0.497 RESID 21 (V): 0.555 -0.521 ----- 0.014 -1.180 1.132 RESID 22 (G): 0.958 ----- ----- 0.088 ----- -0.161 RESID 23 (N): 0.939 0.059 ----- -0.700 0.863 0.501 RESID 24 (L): -4.666 -0.079 ----- -1.585 0.343 -0.375 RESID 25 (E): 6.490 -0.160 ----- 0.554 -1.085 0.312 RESID 26 (T): 5.142 -0.236 ----- 0.529 -0.064 -0.283 RESID 27 (K): -3.391 -0.556 ----- 2.642 -0.882 0.068 RESID 28 (V): -1.102 -0.525 ----- 2.790 -1.495 0.059 RESID 29 (T): 1.566 0.018 ----- -1.849 1.130 -1.058 RESID 30 (E): 0.938 -0.395 ----- 0.407 -0.121 0.452 RESID 31 (E): -2.388 -0.063 ----- 1.440 -0.920 0.097 RESID 32 (L): 1.256 0.203 ----- 0.626 0.864 0.547 RESID 33 (L): -2.891 0.334 ----- -0.662 1.028 -0.125 RESID 34 (F): 1.613 -0.411 ----- 1.003 -0.020 0.683 RESID 35 (E): -0.602 -0.148 ----- 0.913 -0.112 -0.064 RESID 36 (L): -1.732 0.206 ----- 0.483 1.114 0.401 RESID 37 (F): 0.801 -0.476 ----- 3.666 -0.636 0.681 RESID 38 (H): ----- ----- ----- ----- -1.778 ----- RESID 39 (Q): -0.200 -0.190 ----- 1.023 0.737 -1.198 RESID 40 (A): -1.944 -0.132 ----- -1.068 0.020 0.255 RESID 41 (G): 2.430 ----- ----- -0.617 ----- 0.236 RESID 43 (V): ----- -0.039 ----- -1.054 2.569 ----- RESID 44 (I): -2.716 0.129 ----- -2.071 -0.574 0.164 RESID 45 (K): -1.010 -0.060 ----- 0.326 0.452 -0.066 RESID 46 (V): 3.301 -0.056 ----- 0.169 -0.376 0.128 RESID 47 (K): 0.640 -0.016 ----- -1.125 1.126 -0.326 RESID 48 (I): 1.180 0.279 ----- 1.234 0.988 0.476 RESID 49 (P): ----- -0.213 ----- 0.493 0.525 ----- RESID 50 (K): -1.044 0.547 ----- -1.927 0.879 0.213 RESID 51 (D): -4.624 0.133 ----- -2.650 -0.800 0.166 RESID 52 (K): -3.392 0.051 ----- -0.118 -0.230 -0.111 RESID 53 (D): 1.021 0.263 ----- -0.178 0.661 0.204 RESID 54 (G): 1.101 ----- ----- -0.077 ----- 0.611 RESID 55 (K): 4.343 -0.051 ----- 0.813 -2.618 0.637 RESID 56 (P): ----- 0.001 ----- 0.165 1.346 ----- RESID 57 (K): 4.690 0.250 ----- -2.167 1.635 -0.018 RESID 58 (Q): 2.701 0.297 ----- -1.064 0.169 -0.564 RESID 59 (F): 0.427 0.091 ----- -1.176 0.276 -1.061 RESID 60 (A): -4.382 0.574 ----- -2.122 3.150 -0.037 RESID 61 (F): -1.101 0.081 ----- -0.365 -2.461 -0.053 RESID 62 (V): 3.175 -0.283 ----- 0.072 -0.804 0.180 RESID 63 (N): -1.408 -0.177 ----- -0.947 0.171 -0.219 RESID 64 (F): 1.928 ----- ----- ----- ----- 0.838 RESID 71 (P): ----- -0.296 ----- 2.736 ----- ----- RESID 72 (Y): -12.040 0.433 ----- -2.341 -0.114 -1.952 RESID 73 (A): -0.605 -0.364 ----- 0.847 1.056 0.310 RESID 74 (M): -1.454 -0.325 ----- 1.407 -0.875 -0.254 RESID 75 (N): -1.553 -0.180 ----- 1.206 -0.565 0.003 RESID 76 (L): -1.594 -0.084 ----- -0.289 1.809 0.697 RESID 77 (L): ----- 0.067 ----- 0.123 1.637 ----- RESID 78 (N): -0.696 -0.132 ----- 1.312 0.356 -1.211 RESID 79 (G): 6.281 ----- ----- 0.942 ----- -0.468 RESID 80 (I): 4.374 -0.611 ----- 2.046 -3.058 0.339 RESID 81 (K): 0.168 -0.099 ----- 0.039 0.457 0.387 RESID 82 (L): 3.176 ----- ----- ----- ----- -0.477 RESID 83 (Y): ----- -0.424 ----- 1.086 -3.044 ----- RESID 84 (G): -4.311 ----- ----- 0.452 ----- 0.523 RESID 85 (R): 0.393 0.372 ----- -0.669 2.190 -0.373 RESID 86 (P): ----- 0.198 ----- -0.385 -0.684 ----- RESID 87 (I): -2.494 0.752 ----- 1.137 1.114 -0.032 RESID 88 (K): -5.294 0.289 ----- 0.546 0.566 -0.742 RESID 89 (I): 0.333 0.512 ----- -0.434 0.242 0.629 RESID 90 (Q): 0.562 0.065 ----- 0.500 0.522 0.726 RESID 91 (F): -0.409 0.064 ----- 0.047 -1.075 -0.033 RESID 94 (G): ----- ----- ----- 0.621 ----- ----- RESID 95 (S): -1.380 -0.439 ----- -0.861 0.214 -0.139 RESID 98 (A): ----- 0.025 ----- 0.315 -1.451 ----- RESID 99 (P): ----- 0.033 ----- 0.516 -0.104 ----- RESID 100 (Q): 0.101 0.266 ----- -2.425 0.903 -0.054 DATA CS_STAT_INFO N RMS: 3.007 ppm Count: 72 Average Difference: 0.117 +/- 3.025 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 89 Average Difference: 0.010 +/- 0.321 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: 1.367 ppm Count: 83 Average Difference: -0.280 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 1.257 ppm Count: 77 Average Difference: 0.020 +/- 1.265 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 72 Average Difference: -0.018 +/- 0.528 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.204 4.204 4.283 -0.079 RESID 3 (E): CA 57.868 57.868 56.318 1.550 RESID 3 (E): CB 29.724 29.724 30.055 -0.331 RESID 4 (F): N 119.740 119.740 124.642 -4.902 RESID 4 (F): HA 4.424 4.424 4.221 0.203 RESID 4 (F): CA 59.181 59.181 60.950 -1.768 RESID 4 (F): CB 39.244 39.244 39.446 -0.202 RESID 4 (F): H 8.308 8.308 8.915 -0.607 RESID 5 (E): N 121.100 121.100 118.629 2.471 RESID 5 (E): HA 4.143 4.143 4.242 -0.099 RESID 5 (E): CA 57.557 57.557 56.540 1.017 RESID 5 (E): CB 29.709 29.709 28.723 0.986 RESID 5 (E): H 8.106 8.106 8.538 -0.432 RESID 6 (L): N 122.001 122.001 121.573 0.428 RESID 6 (L): HA 4.188 4.188 4.315 -0.127 RESID 6 (L): CA 56.559 56.559 54.383 2.176 RESID 6 (L): CB 41.866 41.866 42.723 -0.857 RESID 6 (L): H 8.143 8.143 7.543 0.600 RESID 7 (R): N 120.759 120.759 123.866 -3.107 RESID 7 (R): HA 4.195 4.195 4.214 -0.019 RESID 7 (R): CA 57.442 57.442 56.225 1.217 RESID 7 (R): CB 30.154 30.154 29.262 0.892 RESID 7 (R): H 8.205 8.205 8.602 -0.398 RESID 9 (Q): HA 4.099 4.099 4.508 -0.409 RESID 9 (Q): CA 57.781 57.781 55.011 2.770 RESID 9 (Q): CB 30.151 30.151 31.067 -0.916 RESID 10 (Q): N 120.456 120.456 121.107 -0.651 RESID 10 (Q): HA 4.163 4.163 4.150 0.013 RESID 10 (Q): CA 57.276 57.276 57.168 0.108 RESID 10 (Q): CB 28.838 28.838 28.871 -0.033 RESID 10 (Q): H 8.300 8.300 8.651 -0.351 RESID 11 (A): N 123.706 123.706 120.617 3.089 RESID 11 (A): HA 4.223 4.223 4.418 -0.195 RESID 11 (A): CA 53.647 53.647 51.254 2.393 RESID 11 (A): CB 18.506 18.506 20.223 -1.717 RESID 11 (A): H 8.164 8.164 7.865 0.299 RESID 12 (L): N 120.921 120.921 117.416 3.505 RESID 12 (L): HA 4.194 4.194 4.045 0.149 RESID 12 (L): CA 56.397 56.397 56.141 0.256 RESID 12 (L): CB 41.917 41.917 41.005 0.912 RESID 12 (L): H 8.106 8.106 8.640 -0.534 RESID 13 (A): N 122.753 122.753 120.348 2.405 RESID 13 (A): HA 4.241 4.241 4.156 0.085 RESID 13 (A): CA 53.807 53.807 52.291 1.516 RESID 13 (A): CB 18.459 18.459 19.280 -0.821 RESID 13 (A): H 8.082 8.082 7.605 0.477 RESID 14 (E): N 117.322 117.322 118.383 -1.061 RESID 14 (E): HA 4.145 4.145 4.384 -0.239 RESID 14 (E): CA 57.792 57.792 54.987 2.804 RESID 14 (E): CB 33.094 33.094 32.076 1.018 RESID 14 (E): H 8.061 8.061 7.944 0.117 RESID 15 (A): N 124.763 124.763 125.315 -0.552 RESID 15 (A): HA 4.124 4.124 4.521 -0.397 RESID 15 (A): CA 54.878 54.878 51.365 3.513 RESID 15 (A): CB 18.338 18.338 20.357 -2.018 RESID 15 (A): H 8.187 8.187 8.209 -0.022 RESID 16 (D): N 116.873 116.873 119.036 -2.163 RESID 16 (D): HA 4.792 4.792 4.799 -0.007 RESID 16 (D): CA 55.590 55.590 53.331 2.259 RESID 16 (D): CB 40.570 40.570 42.791 -2.221 RESID 16 (D): H 8.265 8.265 8.525 -0.260 RESID 17 (R): HA 4.622 4.622 4.269 0.353 RESID 17 (R): CA 56.102 56.102 57.980 -1.878 RESID 17 (R): CB 31.110 31.110 30.472 0.638 RESID 18 (T): N 116.427 116.427 115.698 0.729 RESID 18 (T): HA 5.705 5.705 4.365 1.340 RESID 18 (T): CA 61.803 61.803 64.507 -2.704 RESID 18 (T): CB 71.287 71.287 69.639 1.647 RESID 18 (T): H 7.746 7.746 8.320 -0.574 RESID 19 (L): N 123.139 123.139 126.196 -3.057 RESID 19 (L): HA 5.032 5.032 4.856 0.176 RESID 19 (L): CA 53.216 53.216 54.055 -0.839 RESID 19 (L): CB 45.957 45.957 44.133 1.824 RESID 19 (L): H 9.115 9.115 9.098 0.017 RESID 20 (F): N 123.458 123.458 127.343 -3.885 RESID 20 (F): HA 5.003 5.003 4.456 0.547 RESID 20 (F): CA 56.576 56.576 57.625 -1.049 RESID 20 (F): CB 41.207 41.207 40.365 0.842 RESID 20 (F): H 8.698 8.698 8.391 0.307 RESID 21 (V): N 127.543 127.543 127.446 0.097 RESID 21 (V): HA 4.477 4.477 5.002 -0.525 RESID 21 (V): CA 60.751 60.751 61.029 -0.278 RESID 21 (V): CB 33.228 33.228 34.602 -1.374 RESID 21 (V): H 8.747 8.747 8.238 0.509 RESID 22 (G): N 112.849 112.849 112.093 0.756 RESID 22 (G): CA 43.109 43.109 43.453 -0.344 RESID 22 (G): H 9.050 9.050 9.416 -0.366 RESID 23 (N): N 116.374 116.374 116.045 0.329 RESID 23 (N): HA 4.443 4.443 4.412 0.031 RESID 23 (N): CA 53.356 53.356 53.876 -0.520 RESID 23 (N): CB 38.951 38.951 37.923 1.028 RESID 23 (N): H 8.775 8.775 8.313 0.462 RESID 24 (L): N 113.779 113.779 118.458 -4.679 RESID 24 (L): HA 4.165 4.165 4.336 -0.171 RESID 24 (L): CA 53.988 53.988 55.248 -1.260 RESID 24 (L): CB 42.470 42.470 42.265 0.205 RESID 24 (L): H 7.484 7.484 7.932 -0.448 RESID 25 (E): N 125.494 125.494 120.403 5.091 RESID 25 (E): HA 4.237 4.237 4.295 -0.058 RESID 25 (E): CA 56.922 56.922 56.935 -0.013 RESID 25 (E): CB 30.184 30.184 30.794 -0.610 RESID 25 (E): H 8.614 8.614 8.516 0.098 RESID 26 (T): N 117.323 117.323 113.099 4.224 RESID 26 (T): HA 3.929 3.929 4.226 -0.297 RESID 26 (T): CA 65.338 65.338 64.603 0.735 RESID 26 (T): CB 68.869 68.869 68.701 0.168 RESID 26 (T): H 8.446 8.446 8.764 -0.318 RESID 27 (K): N 116.583 116.583 119.286 -2.703 RESID 27 (K): HA 3.969 3.969 4.772 -0.803 RESID 27 (K): CA 57.154 57.154 54.280 2.874 RESID 27 (K): CB 31.640 31.640 32.711 -1.071 RESID 27 (K): H 7.815 7.815 7.787 0.028 RESID 28 (V): N 119.890 119.890 122.571 -2.681 RESID 28 (V): HA 3.688 3.688 3.851 -0.163 RESID 28 (V): CA 65.494 65.494 63.278 2.216 RESID 28 (V): CB 31.235 31.235 32.459 -1.224 RESID 28 (V): H 7.729 7.729 7.499 0.230 RESID 29 (T): N 115.174 115.174 114.417 0.757 RESID 29 (T): HA 4.710 4.710 4.689 0.021 RESID 29 (T): CA 58.801 58.801 60.773 -1.972 RESID 29 (T): CB 72.384 72.384 71.351 1.033 RESID 29 (T): H 6.839 6.839 7.828 -0.989 RESID 30 (E): N 120.999 120.999 120.973 0.026 RESID 30 (E): HA 3.649 3.649 4.002 -0.353 RESID 30 (E): CA 60.107 60.107 59.651 0.455 RESID 30 (E): CB 29.268 29.268 29.311 -0.043 RESID 30 (E): H 9.362 9.362 8.939 0.423 RESID 31 (E): N 117.782 117.782 119.019 -1.237 RESID 31 (E): HA 4.057 4.057 4.139 -0.082 RESID 31 (E): CA 60.557 60.557 58.984 1.573 RESID 31 (E): CB 28.222 28.222 29.176 -0.954 RESID 31 (E): H 8.855 8.855 8.773 0.082 RESID 32 (L): N 122.456 122.456 121.123 1.333 RESID 32 (L): HA 4.294 4.294 4.151 0.143 RESID 32 (L): CA 58.180 58.180 57.448 0.732 RESID 32 (L): CB 42.307 42.307 41.900 0.407 RESID 32 (L): H 7.873 7.873 7.524 0.349 RESID 33 (L): N 116.678 116.678 119.930 -3.252 RESID 33 (L): HA 4.143 4.143 3.901 0.242 RESID 33 (L): CA 57.557 57.557 58.374 -0.817 RESID 33 (L): CB 42.668 42.668 41.736 0.932 RESID 33 (L): H 7.705 7.705 7.871 -0.166 RESID 34 (F): N 121.458 121.458 119.648 1.810 RESID 34 (F): HA 3.787 3.787 4.133 -0.346 RESID 34 (F): CA 62.606 62.606 62.201 0.405 RESID 34 (F): CB 39.466 39.466 39.303 0.163 RESID 34 (F): H 9.047 9.047 8.534 0.513 RESID 35 (E): N 117.448 117.448 119.318 -1.870 RESID 35 (E): HA 4.081 4.081 4.052 0.029 RESID 35 (E): CA 59.195 59.195 59.224 -0.029 RESID 35 (E): CB 29.744 29.744 29.334 0.410 RESID 35 (E): H 7.937 7.937 7.959 -0.022 RESID 36 (L): N 119.947 119.947 120.274 -0.327 RESID 36 (L): HA 4.144 4.144 4.014 0.130 RESID 36 (L): CA 57.880 57.880 57.388 0.492 RESID 36 (L): CB 43.212 43.212 42.183 1.029 RESID 36 (L): H 8.247 8.247 7.500 0.747 RESID 37 (F): N 114.426 114.426 115.834 -1.408 RESID 37 (F): HA 4.032 4.032 4.430 -0.398 RESID 37 (F): CA 62.338 62.338 60.615 1.723 RESID 37 (F): CB 37.658 37.658 39.039 -1.381 RESID 37 (F): H 8.854 8.854 8.179 0.675 RESID 38 (H): CB 28.380 28.380 29.971 -1.591 RESID 39 (Q): N 116.348 116.348 117.205 -0.857 RESID 39 (Q): HA 4.087 4.087 4.153 -0.066 RESID 39 (Q): CA 58.184 58.184 57.807 0.377 RESID 39 (Q): CB 29.694 29.694 28.217 1.477 RESID 39 (Q): H 7.461 7.461 8.105 -0.644 RESID 40 (A): N 118.672 118.672 118.905 -0.233 RESID 40 (A): HA 4.451 4.451 4.647 -0.196 RESID 40 (A): CA 51.865 51.865 51.907 -0.042 RESID 40 (A): CB 20.137 20.137 19.461 0.676 RESID 40 (A): H 8.045 8.045 7.560 0.485 RESID 41 (G): N 108.455 108.455 107.249 1.206 RESID 41 (G): CA 44.335 44.335 44.582 -0.247 RESID 41 (G): H 7.644 7.644 7.324 0.320 RESID 43 (V): HA 3.826 3.826 2.915 0.911 RESID 43 (V): CA 61.767 61.767 63.641 -1.874 RESID 43 (V): CB 34.452 34.452 31.840 2.612 RESID 44 (I): N 124.415 124.415 125.763 -1.348 RESID 44 (I): HA 4.165 4.165 4.166 -0.001 RESID 44 (I): CA 61.615 61.615 62.682 -1.067 RESID 44 (I): CB 37.807 37.807 38.272 -0.465 RESID 44 (I): H 8.882 8.882 8.648 0.234 RESID 45 (K): N 116.560 116.560 118.048 -1.488 RESID 45 (K): HA 4.675 4.675 4.654 0.021 RESID 45 (K): CA 55.730 55.730 55.679 0.051 RESID 45 (K): CB 35.879 35.879 35.426 0.453 RESID 45 (K): H 7.466 7.466 7.484 -0.018 RESID 46 (V): N 122.821 122.821 119.899 2.922 RESID 46 (V): HA 4.728 4.728 4.921 -0.193 RESID 46 (V): CA 61.005 61.005 60.262 0.743 RESID 46 (V): CB 34.728 34.728 35.273 -0.544 RESID 46 (V): H 8.662 8.662 8.419 0.243 RESID 47 (K): N 125.397 125.397 123.738 1.659 RESID 47 (K): HA 4.893 4.893 4.928 -0.035 RESID 47 (K): CA 53.717 53.717 54.469 -0.752 RESID 47 (K): CB 36.707 36.707 36.325 0.382 RESID 47 (K): H 8.641 8.641 8.966 -0.325 RESID 48 (I): N 129.131 129.131 126.580 2.551 RESID 48 (I): HA 4.812 4.812 4.528 0.284 RESID 48 (I): CA 58.595 58.595 57.255 1.340 RESID 48 (I): CB 39.278 39.278 38.938 0.340 RESID 48 (I): H 9.727 9.727 8.594 1.133 RESID 49 (P): HA 4.376 4.376 4.622 -0.246 RESID 49 (P): CA 62.653 62.653 62.140 0.513 RESID 49 (P): CB 33.096 33.096 32.776 0.320 RESID 50 (K): N 117.247 117.247 118.386 -1.139 RESID 50 (K): HA 4.920 4.920 4.412 0.508 RESID 50 (K): CA 53.878 53.878 55.671 -1.793 RESID 50 (K): CB 36.073 36.073 35.381 0.692 RESID 50 (K): H 8.290 8.290 8.117 0.173 RESID 51 (D): N 121.090 121.090 125.656 -4.566 RESID 51 (D): HA 4.642 4.642 4.486 0.156 RESID 51 (D): CA 52.265 52.265 55.030 -2.765 RESID 51 (D): CB 41.700 41.700 42.587 -0.887 RESID 51 (D): H 8.867 8.867 8.799 0.068 RESID 52 (K): N 118.114 118.114 123.248 -5.134 RESID 52 (K): HA 4.137 4.137 4.080 0.057 RESID 52 (K): CA 58.561 58.561 58.730 -0.169 RESID 52 (K): CB 31.724 31.724 32.059 -0.335 RESID 52 (K): H 8.571 8.571 8.718 -0.147 RESID 53 (D): N 118.925 118.925 117.824 1.101 RESID 53 (D): HA 4.822 4.822 4.594 0.228 RESID 53 (D): CA 54.070 54.070 53.867 0.203 RESID 53 (D): CB 41.632 41.632 41.214 0.418 RESID 53 (D): H 8.201 8.201 8.025 0.176 RESID 54 (G): N 108.767 108.767 107.191 1.576 RESID 54 (G): CA 45.294 45.294 45.127 0.167 RESID 54 (G): H 8.292 8.292 7.835 0.457 RESID 55 (K): N 123.673 123.673 119.017 4.656 RESID 55 (K): HA 4.664 4.664 4.761 -0.097 RESID 55 (K): CA 53.737 53.737 52.810 0.927 RESID 55 (K): CB 31.779 31.779 34.389 -2.610 RESID 55 (K): H 8.379 8.379 7.743 0.636 RESID 56 (P): HA 4.523 4.523 4.571 -0.048 RESID 56 (P): CA 63.238 63.238 63.262 -0.024 RESID 56 (P): CB 32.665 32.665 31.299 1.366 RESID 57 (K): N 121.544 121.544 115.925 5.619 RESID 57 (K): HA 4.263 4.263 4.009 0.254 RESID 57 (K): CA 55.289 55.289 57.467 -2.178 RESID 57 (K): CB 32.036 32.036 30.682 1.354 RESID 57 (K): H 8.285 8.285 7.514 0.771 RESID 58 (Q): N 115.383 115.383 112.401 2.982 RESID 58 (Q): HA 4.346 4.346 4.015 0.331 RESID 58 (Q): CA 56.030 56.030 56.949 -0.919 RESID 58 (Q): CB 27.422 27.422 27.453 -0.031 RESID 58 (Q): H 8.023 8.023 8.539 -0.516 RESID 59 (F): N 114.807 114.807 116.181 -1.374 RESID 59 (F): HA 5.138 5.138 5.253 -0.115 RESID 59 (F): CA 54.994 54.994 56.310 -1.316 RESID 59 (F): CB 42.199 42.199 42.392 -0.193 RESID 59 (F): H 7.020 7.020 7.991 -0.971 RESID 60 (A): N 116.568 116.568 121.153 -4.585 RESID 60 (A): HA 5.037 5.037 4.072 0.965 RESID 60 (A): CA 49.032 49.032 51.187 -2.155 RESID 60 (A): CB 25.505 25.505 22.271 3.234 RESID 60 (A): H 8.651 8.651 8.683 -0.032 RESID 61 (F): N 115.303 115.303 116.636 -1.333 RESID 61 (F): HA 5.556 5.556 5.508 0.048 RESID 61 (F): CA 55.844 55.844 56.537 -0.693 RESID 61 (F): CB 41.864 41.864 43.727 -1.863 RESID 61 (F): H 8.693 8.693 8.097 0.596 RESID 62 (V): N 123.431 123.431 119.740 3.691 RESID 62 (V): HA 4.214 4.214 4.540 -0.326 RESID 62 (V): CA 61.261 61.261 61.093 0.168 RESID 62 (V): CB 34.004 34.004 35.922 -1.918 RESID 62 (V): H 8.919 8.919 8.655 0.264 RESID 63 (N): N 124.921 124.921 120.530 4.391 RESID 63 (N): HA 5.405 5.405 5.105 0.300 RESID 63 (N): CA 51.879 51.879 51.760 0.119 RESID 63 (N): CB 41.433 41.433 42.117 -0.684 RESID 63 (N): H 8.739 8.739 8.606 0.133 RESID 64 (F): N 124.871 124.871 119.800 5.071 RESID 64 (F): H 9.366 9.366 8.804 0.562 RESID 71 (P): HA 4.337 4.337 4.233 0.104 RESID 71 (P): CA 65.335 65.335 63.363 1.972 RESID 72 (Y): N 117.100 117.100 126.543 -9.443 RESID 72 (Y): HA 4.417 4.417 3.977 0.440 RESID 72 (Y): CA 60.059 60.059 61.851 -1.792 RESID 72 (Y): CB 38.417 38.417 38.644 -0.227 RESID 72 (Y): H 6.552 6.552 8.760 -2.208 RESID 73 (A): N 120.670 120.670 121.265 -0.595 RESID 73 (A): HA 3.689 3.689 4.050 -0.361 RESID 73 (A): CA 55.419 55.419 54.802 0.617 RESID 73 (A): CB 19.298 19.298 18.407 0.891 RESID 73 (A): H 8.655 8.655 8.670 -0.015 RESID 74 (M): N 114.988 114.988 116.332 -1.344 RESID 74 (M): HA 3.976 3.976 4.348 -0.372 RESID 74 (M): CA 59.048 59.048 57.182 1.865 RESID 74 (M): CB 31.881 31.881 32.236 -0.355 RESID 74 (M): H 7.871 7.871 7.773 0.098 RESID 75 (N): N 115.658 115.658 115.797 -0.139 RESID 75 (N): HA 4.461 4.461 4.619 -0.158 RESID 75 (N): CA 55.695 55.695 54.805 0.890 RESID 75 (N): CB 38.867 38.867 39.298 -0.431 RESID 75 (N): H 7.672 7.672 7.741 -0.069 RESID 76 (L): N 119.070 119.070 119.365 -0.295 RESID 76 (L): HA 4.093 4.093 4.307 -0.214 RESID 76 (L): CA 57.186 57.186 56.390 0.796 RESID 76 (L): CB 44.334 44.334 42.852 1.482 RESID 76 (L): H 8.314 8.314 7.528 0.786 RESID 77 (L): HA 4.460 4.460 4.469 -0.009 RESID 77 (L): CA 54.368 54.368 54.387 -0.019 RESID 77 (L): CB 43.182 43.182 41.686 1.496 RESID 78 (N): N 117.194 117.194 119.168 -1.974 RESID 78 (N): HA 4.344 4.344 4.517 -0.173 RESID 78 (N): CA 55.572 55.572 54.305 1.267 RESID 78 (N): CB 37.867 37.867 37.177 0.690 RESID 78 (N): H 7.365 7.365 8.630 -1.265 RESID 79 (G): N 113.761 113.761 107.857 5.904 RESID 79 (G): CA 45.708 45.708 44.870 0.838 RESID 79 (G): H 7.984 7.984 8.035 -0.051 RESID 80 (I): N 120.929 120.929 116.509 4.420 RESID 80 (I): HA 4.014 4.014 4.616 -0.602 RESID 80 (I): CA 61.916 61.916 60.239 1.677 RESID 80 (I): CB 37.786 37.786 40.912 -3.126 RESID 80 (I): H 7.608 7.608 7.375 0.233 RESID 81 (K): N 123.780 123.780 124.110 -0.330 RESID 81 (K): HA 4.373 4.373 4.580 -0.207 RESID 81 (K): CA 56.191 56.191 56.078 0.113 RESID 81 (K): CB 33.566 33.566 33.463 0.103 RESID 81 (K): H 8.403 8.403 8.221 0.182 RESID 82 (L): N 123.379 123.379 120.159 3.220 RESID 82 (L): H 8.005 8.005 8.546 -0.541 RESID 83 (Y): HA 4.017 4.017 4.816 -0.799 RESID 83 (Y): CA 59.067 59.067 58.443 0.624 RESID 83 (Y): CB 35.388 35.388 38.664 -3.276 RESID 84 (G): N 101.910 101.910 106.208 -4.298 RESID 84 (G): CA 45.257 45.257 45.017 0.240 RESID 84 (G): H 8.529 8.529 8.044 0.485 RESID 85 (R): N 122.603 122.603 122.424 0.179 RESID 85 (R): HA 5.097 5.097 4.766 0.331 RESID 85 (R): CA 52.822 52.822 53.054 -0.232 RESID 85 (R): CB 33.098 33.098 31.413 1.685 RESID 85 (R): H 7.702 7.702 8.213 -0.511 RESID 86 (P): HA 4.574 4.574 4.441 0.133 RESID 86 (P): CA 61.715 61.715 62.122 -0.407 RESID 86 (P): CB 31.935 31.935 32.393 -0.458 RESID 87 (I): N 121.380 121.380 126.232 -4.852 RESID 87 (I): HA 4.604 4.604 3.775 0.829 RESID 87 (I): CA 62.152 62.152 61.411 0.741 RESID 87 (I): CB 38.662 38.662 36.457 2.205 RESID 87 (I): H 8.704 8.704 8.299 0.405 RESID 88 (K): N 123.494 123.494 130.063 -6.569 RESID 88 (K): HA 4.953 4.953 4.706 0.247 RESID 88 (K): CA 54.448 54.448 53.813 0.635 RESID 88 (K): CB 34.341 34.341 33.639 0.702 RESID 88 (K): H 7.937 7.937 8.598 -0.661 RESID 89 (I): N 127.611 127.611 127.029 0.582 RESID 89 (I): HA 5.085 5.085 4.461 0.624 RESID 89 (I): CA 60.925 60.925 61.985 -1.060 RESID 89 (I): CB 39.108 39.108 39.126 -0.018 RESID 89 (I): H 8.854 8.854 8.836 0.018 RESID 90 (Q): N 124.381 124.381 123.581 0.800 RESID 90 (Q): HA 4.747 4.747 4.660 0.087 RESID 90 (Q): CA 54.322 54.322 54.674 -0.352 RESID 90 (Q): CB 33.776 33.776 33.004 0.772 RESID 90 (Q): H 9.485 9.485 8.839 0.646 RESID 91 (F): N 121.091 121.091 119.363 1.728 RESID 91 (F): HA 4.645 4.645 4.868 -0.223 RESID 91 (F): CA 57.696 57.696 57.617 0.079 RESID 91 (F): CB 39.457 39.457 42.090 -2.633 RESID 91 (F): H 8.680 8.680 8.385 0.295 RESID 94 (G): CA 45.240 45.240 45.020 0.220 RESID 95 (S): N 114.823 114.823 115.399 -0.576 RESID 95 (S): HA 4.018 4.018 4.064 -0.046 RESID 95 (S): CA 57.341 57.341 59.100 -1.759 RESID 95 (S): CB 64.102 64.102 61.898 2.204 RESID 95 (S): H 8.048 8.048 8.700 -0.652 RESID 98 (A): HA 4.525 4.525 4.785 -0.260 RESID 98 (A): CA 50.298 50.298 50.756 -0.458 RESID 98 (A): CB 18.359 18.359 19.024 -0.665 RESID 99 (P): HA 4.407 4.407 4.716 -0.309 RESID 99 (P): CA 63.189 63.189 62.597 0.591 RESID 99 (P): CB 32.066 32.066 33.224 -1.158 RESID 100 (Q): N 121.060 121.060 118.273 2.787 RESID 100 (Q): HA 4.342 4.342 4.448 -0.106 RESID 100 (Q): CA 55.418 55.418 56.612 -1.194 RESID 100 (Q): CB 29.837 29.837 29.352 0.485 RESID 100 (Q): H 8.551 8.551 8.611 -0.060 N HA C CA CB H RESID 4 (F): -4.902 0.203 ----- -1.768 -0.202 -0.607 RESID 5 (E): 2.471 -0.099 ----- 1.017 0.986 -0.432 RESID 6 (L): 0.428 -0.127 ----- 2.176 -0.857 0.600 RESID 7 (R): -3.107 -0.019 ----- 1.217 0.892 -0.398 RESID 9 (Q): ----- -0.409 ----- 2.770 -0.916 ----- RESID 10 (Q): -0.651 0.013 ----- 0.108 -0.033 -0.351 RESID 11 (A): 3.089 -0.195 ----- 2.393 -1.717 0.299 RESID 12 (L): 3.505 0.149 ----- 0.256 0.912 -0.534 RESID 13 (A): 2.405 0.085 ----- 1.516 -0.821 0.477 RESID 14 (E): -1.061 -0.239 ----- 2.804 1.018 0.117 RESID 15 (A): -0.552 -0.397 ----- 3.513 -2.018 -0.022 RESID 16 (D): -2.163 -0.007 ----- 2.259 -2.221 -0.260 RESID 17 (R): ----- 0.353 ----- -1.878 0.638 ----- RESID 18 (T): 0.729 1.340 ----- -2.704 1.647 -0.574 RESID 19 (L): -3.057 0.176 ----- -0.839 1.824 0.017 RESID 20 (F): -3.885 0.547 ----- -1.049 0.842 0.307 RESID 21 (V): 0.097 -0.525 ----- -0.278 -1.374 0.509 RESID 22 (G): 0.756 ----- ----- -0.344 ----- -0.366 RESID 23 (N): 0.329 0.031 ----- -0.520 1.028 0.462 RESID 24 (L): -4.679 -0.171 ----- -1.260 0.205 -0.448 RESID 25 (E): 5.091 -0.058 ----- -0.013 -0.610 0.098 RESID 26 (T): 4.224 -0.297 ----- 0.735 0.168 -0.318 RESID 27 (K): -2.703 -0.803 ----- 2.874 -1.071 0.028 RESID 28 (V): -2.681 -0.163 ----- 2.216 -1.224 0.230 RESID 29 (T): 0.757 0.021 ----- -1.972 1.033 -0.989 RESID 30 (E): 0.026 -0.353 ----- 0.455 -0.043 0.423 RESID 31 (E): -1.237 -0.082 ----- 1.573 -0.954 0.082 RESID 32 (L): 1.333 0.143 ----- 0.732 0.407 0.349 RESID 33 (L): -3.252 0.242 ----- -0.817 0.932 -0.166 RESID 34 (F): 1.810 -0.346 ----- 0.405 0.163 0.513 RESID 35 (E): -1.870 0.029 ----- -0.029 0.410 -0.022 RESID 36 (L): -0.327 0.130 ----- 0.492 1.029 0.747 RESID 37 (F): -1.408 -0.398 ----- 1.723 -1.381 0.675 RESID 38 (H): ----- ----- ----- ----- -1.591 ----- RESID 39 (Q): -0.857 -0.066 ----- 0.377 1.477 -0.644 RESID 40 (A): -0.233 -0.196 ----- -0.042 0.676 0.485 RESID 41 (G): 1.206 ----- ----- -0.247 ----- 0.320 RESID 43 (V): ----- 0.911 ----- -1.874 2.612 ----- RESID 44 (I): -1.348 -0.001 ----- -1.067 -0.465 0.234 RESID 45 (K): -1.488 0.021 ----- 0.051 0.453 -0.018 RESID 46 (V): 2.922 -0.193 ----- 0.743 -0.544 0.243 RESID 47 (K): 1.659 -0.035 ----- -0.752 0.382 -0.325 RESID 48 (I): 2.551 0.284 ----- 1.340 0.340 1.133 RESID 49 (P): ----- -0.246 ----- 0.513 0.320 ----- RESID 50 (K): -1.139 0.508 ----- -1.793 0.692 0.173 RESID 51 (D): -4.566 0.156 ----- -2.765 -0.887 0.068 RESID 52 (K): -5.134 0.057 ----- -0.169 -0.335 -0.147 RESID 53 (D): 1.101 0.228 ----- 0.203 0.418 0.176 RESID 54 (G): 1.576 ----- ----- 0.167 ----- 0.457 RESID 55 (K): 4.656 -0.097 ----- 0.927 -2.610 0.636 RESID 56 (P): ----- -0.048 ----- -0.024 1.366 ----- RESID 57 (K): 5.619 0.254 ----- -2.178 1.354 0.771 RESID 58 (Q): 2.982 0.331 ----- -0.919 -0.031 -0.516 RESID 59 (F): -1.374 -0.115 ----- -1.316 -0.193 -0.971 RESID 60 (A): -4.585 0.965 ----- -2.155 3.234 -0.032 RESID 61 (F): -1.333 0.048 ----- -0.693 -1.863 0.596 RESID 62 (V): 3.691 -0.326 ----- 0.168 -1.918 0.264 RESID 63 (N): 4.391 0.300 ----- 0.119 -0.684 0.133 RESID 64 (F): 5.071 ----- ----- ----- ----- 0.562 RESID 71 (P): ----- 0.104 ----- 1.972 ----- ----- RESID 72 (Y): -9.443 0.440 ----- -1.792 -0.227 -2.208 RESID 73 (A): -0.595 -0.361 ----- 0.617 0.891 -0.015 RESID 74 (M): -1.344 -0.372 ----- 1.865 -0.355 0.098 RESID 75 (N): -0.139 -0.158 ----- 0.890 -0.431 -0.069 RESID 76 (L): -0.295 -0.214 ----- 0.796 1.482 0.786 RESID 77 (L): ----- -0.009 ----- -0.019 1.496 ----- RESID 78 (N): -1.974 -0.173 ----- 1.267 0.690 -1.265 RESID 79 (G): 5.904 ----- ----- 0.838 ----- -0.051 RESID 80 (I): 4.420 -0.602 ----- 1.677 -3.126 0.233 RESID 81 (K): -0.330 -0.207 ----- 0.113 0.103 0.182 RESID 82 (L): 3.220 ----- ----- ----- ----- -0.541 RESID 83 (Y): ----- -0.799 ----- 0.624 -3.276 ----- RESID 84 (G): -4.298 ----- ----- 0.240 ----- 0.485 RESID 85 (R): 0.179 0.331 ----- -0.232 1.685 -0.511 RESID 86 (P): ----- 0.133 ----- -0.407 -0.458 ----- RESID 87 (I): -4.852 0.829 ----- 0.741 2.205 0.405 RESID 88 (K): -6.569 0.247 ----- 0.635 0.702 -0.661 RESID 89 (I): 0.582 0.624 ----- -1.060 -0.018 0.018 RESID 90 (Q): 0.800 0.087 ----- -0.352 0.772 0.646 RESID 91 (F): 1.728 -0.223 ----- 0.079 -2.633 0.295 RESID 94 (G): ----- ----- ----- 0.220 ----- ----- RESID 95 (S): -0.576 -0.046 ----- -1.759 2.204 -0.652 RESID 98 (A): ----- -0.260 ----- -0.458 -0.665 ----- RESID 99 (P): ----- -0.309 ----- 0.591 -1.158 ----- RESID 100 (Q): 2.787 -0.106 ----- -1.194 0.485 -0.060 DATA CS_STAT_INFO N RMS: 3.079 ppm Count: 72 Average Difference: 0.082 +/- 3.099 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 89 Average Difference: -0.006 +/- 0.371 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: 1.350 ppm Count: 83 Average Difference: -0.167 +/- 1.348 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 77 Average Difference: -0.012 +/- 1.308 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 72 Average Difference: -0.016 +/- 0.542 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.204 4.204 4.612 -0.408 RESID 3 (E): CA 57.868 57.868 55.864 2.004 RESID 3 (E): CB 29.724 29.724 32.244 -2.520 RESID 4 (F): N 119.740 119.740 120.193 -0.453 RESID 4 (F): HA 4.424 4.424 4.331 0.093 RESID 4 (F): CA 59.181 59.181 59.073 0.108 RESID 4 (F): CB 39.244 39.244 39.177 0.067 RESID 4 (F): H 8.308 8.308 8.645 -0.337 RESID 5 (E): N 121.100 121.100 119.342 1.758 RESID 5 (E): HA 4.143 4.143 4.302 -0.159 RESID 5 (E): CA 57.557 57.557 55.703 1.854 RESID 5 (E): CB 29.709 29.709 30.463 -0.754 RESID 5 (E): H 8.106 8.106 7.075 1.031 RESID 6 (L): N 122.001 122.001 121.921 0.080 RESID 6 (L): HA 4.188 4.188 4.571 -0.383 RESID 6 (L): CA 56.559 56.559 53.504 3.055 RESID 6 (L): CB 41.866 41.866 44.770 -2.904 RESID 6 (L): H 8.143 8.143 8.013 0.130 RESID 7 (R): N 120.759 120.759 120.868 -0.109 RESID 7 (R): HA 4.195 4.195 4.561 -0.366 RESID 7 (R): CA 57.442 57.442 56.182 1.260 RESID 7 (R): CB 30.154 30.154 30.678 -0.524 RESID 7 (R): H 8.205 8.205 8.398 -0.193 RESID 9 (Q): HA 4.099 4.099 4.434 -0.335 RESID 9 (Q): CA 57.781 57.781 56.177 1.604 RESID 9 (Q): CB 30.151 30.151 29.515 0.636 RESID 10 (Q): N 120.456 120.456 120.257 0.199 RESID 10 (Q): HA 4.163 4.163 4.318 -0.155 RESID 10 (Q): CA 57.276 57.276 55.725 1.551 RESID 10 (Q): CB 28.838 28.838 28.483 0.354 RESID 10 (Q): H 8.300 8.300 8.429 -0.129 RESID 11 (A): N 123.706 123.706 121.409 2.297 RESID 11 (A): HA 4.223 4.223 4.484 -0.261 RESID 11 (A): CA 53.647 53.647 51.370 2.277 RESID 11 (A): CB 18.506 18.506 20.473 -1.967 RESID 11 (A): H 8.164 8.164 7.149 1.015 RESID 12 (L): N 120.921 120.921 118.740 2.181 RESID 12 (L): HA 4.194 4.194 4.794 -0.600 RESID 12 (L): CA 56.397 56.397 54.650 1.747 RESID 12 (L): CB 41.917 41.917 42.806 -0.889 RESID 12 (L): H 8.106 8.106 8.166 -0.060 RESID 13 (A): N 122.753 122.753 122.635 0.118 RESID 13 (A): HA 4.241 4.241 4.404 -0.163 RESID 13 (A): CA 53.807 53.807 52.194 1.613 RESID 13 (A): CB 18.459 18.459 20.737 -2.278 RESID 13 (A): H 8.082 8.082 8.388 -0.306 RESID 14 (E): N 117.322 117.322 120.141 -2.819 RESID 14 (E): HA 4.145 4.145 4.491 -0.346 RESID 14 (E): CA 57.792 57.792 56.435 1.357 RESID 14 (E): CB 33.094 33.094 31.805 1.289 RESID 14 (E): H 8.061 8.061 8.505 -0.444 RESID 15 (A): N 124.763 124.763 128.908 -4.145 RESID 15 (A): HA 4.124 4.124 4.397 -0.273 RESID 15 (A): CA 54.878 54.878 52.151 2.727 RESID 15 (A): CB 18.338 18.338 19.546 -1.208 RESID 15 (A): H 8.187 8.187 8.419 -0.232 RESID 16 (D): N 116.873 116.873 123.467 -6.594 RESID 16 (D): HA 4.792 4.792 4.791 0.001 RESID 16 (D): CA 55.590 55.590 53.154 2.437 RESID 16 (D): CB 40.570 40.570 40.461 0.109 RESID 16 (D): H 8.265 8.265 8.919 -0.654 RESID 17 (R): HA 4.622 4.622 3.915 0.707 RESID 17 (R): CA 56.102 56.102 57.838 -1.736 RESID 17 (R): CB 31.110 31.110 29.553 1.557 RESID 18 (T): N 116.427 116.427 111.437 4.990 RESID 18 (T): HA 5.705 5.705 5.409 0.296 RESID 18 (T): CA 61.803 61.803 61.564 0.239 RESID 18 (T): CB 71.287 71.287 72.355 -1.068 RESID 18 (T): H 7.746 7.746 7.543 0.203 RESID 19 (L): N 123.139 123.139 124.667 -1.528 RESID 19 (L): HA 5.032 5.032 4.918 0.114 RESID 19 (L): CA 53.216 53.216 53.699 -0.483 RESID 19 (L): CB 45.957 45.957 46.008 -0.051 RESID 19 (L): H 9.115 9.115 9.102 0.013 RESID 20 (F): N 123.458 123.458 128.108 -4.650 RESID 20 (F): HA 5.003 5.003 4.061 0.942 RESID 20 (F): CA 56.576 56.576 57.205 -0.629 RESID 20 (F): CB 41.207 41.207 40.262 0.945 RESID 20 (F): H 8.698 8.698 8.573 0.125 RESID 21 (V): N 127.543 127.543 127.330 0.213 RESID 21 (V): HA 4.477 4.477 4.852 -0.375 RESID 21 (V): CA 60.751 60.751 60.521 0.230 RESID 21 (V): CB 33.228 33.228 34.145 -0.917 RESID 21 (V): H 8.747 8.747 7.438 1.309 RESID 22 (G): N 112.849 112.849 111.897 0.952 RESID 22 (G): CA 43.109 43.109 43.619 -0.510 RESID 22 (G): H 9.050 9.050 9.155 -0.105 RESID 23 (N): N 116.374 116.374 116.264 0.110 RESID 23 (N): HA 4.443 4.443 4.417 0.026 RESID 23 (N): CA 53.356 53.356 53.839 -0.483 RESID 23 (N): CB 38.951 38.951 37.925 1.026 RESID 23 (N): H 8.775 8.775 8.277 0.498 RESID 24 (L): N 113.779 113.779 118.600 -4.821 RESID 24 (L): HA 4.165 4.165 4.332 -0.167 RESID 24 (L): CA 53.988 53.988 55.225 -1.237 RESID 24 (L): CB 42.470 42.470 42.270 0.200 RESID 24 (L): H 7.484 7.484 7.706 -0.222 RESID 25 (E): N 125.494 125.494 119.497 5.997 RESID 25 (E): HA 4.237 4.237 4.380 -0.143 RESID 25 (E): CA 56.922 56.922 56.650 0.272 RESID 25 (E): CB 30.184 30.184 31.332 -1.148 RESID 25 (E): H 8.614 8.614 8.371 0.243 RESID 26 (T): N 117.323 117.323 114.407 2.916 RESID 26 (T): HA 3.929 3.929 4.148 -0.219 RESID 26 (T): CA 65.338 65.338 64.589 0.749 RESID 26 (T): CB 68.869 68.869 69.147 -0.278 RESID 26 (T): H 8.446 8.446 8.630 -0.184 RESID 27 (K): N 116.583 116.583 118.842 -2.259 RESID 27 (K): HA 3.969 3.969 4.565 -0.596 RESID 27 (K): CA 57.154 57.154 54.678 2.476 RESID 27 (K): CB 31.640 31.640 32.038 -0.398 RESID 27 (K): H 7.815 7.815 7.846 -0.031 RESID 28 (V): N 119.890 119.890 121.875 -1.985 RESID 28 (V): HA 3.688 3.688 3.981 -0.293 RESID 28 (V): CA 65.494 65.494 63.483 2.011 RESID 28 (V): CB 31.235 31.235 32.656 -1.421 RESID 28 (V): H 7.729 7.729 7.510 0.219 RESID 29 (T): N 115.174 115.174 114.664 0.510 RESID 29 (T): HA 4.710 4.710 4.729 -0.019 RESID 29 (T): CA 58.801 58.801 60.294 -1.493 RESID 29 (T): CB 72.384 72.384 71.546 0.838 RESID 29 (T): H 6.839 6.839 7.957 -1.118 RESID 30 (E): N 120.999 120.999 121.038 -0.039 RESID 30 (E): HA 3.649 3.649 3.923 -0.274 RESID 30 (E): CA 60.107 60.107 60.558 -0.451 RESID 30 (E): CB 29.268 29.268 29.345 -0.076 RESID 30 (E): H 9.362 9.362 8.977 0.385 RESID 31 (E): N 117.782 117.782 118.418 -0.636 RESID 31 (E): HA 4.057 4.057 4.187 -0.130 RESID 31 (E): CA 60.557 60.557 58.940 1.617 RESID 31 (E): CB 28.222 28.222 29.176 -0.954 RESID 31 (E): H 8.855 8.855 8.768 0.087 RESID 32 (L): N 122.456 122.456 121.408 1.048 RESID 32 (L): HA 4.294 4.294 4.357 -0.063 RESID 32 (L): CA 58.180 58.180 57.350 0.830 RESID 32 (L): CB 42.307 42.307 42.286 0.021 RESID 32 (L): H 7.873 7.873 7.474 0.399 RESID 33 (L): N 116.678 116.678 120.187 -3.509 RESID 33 (L): HA 4.143 4.143 4.040 0.103 RESID 33 (L): CA 57.557 57.557 58.365 -0.808 RESID 33 (L): CB 42.668 42.668 41.714 0.954 RESID 33 (L): H 7.705 7.705 7.975 -0.270 RESID 34 (F): N 121.458 121.458 120.178 1.280 RESID 34 (F): HA 3.787 3.787 4.059 -0.272 RESID 34 (F): CA 62.606 62.606 62.679 -0.073 RESID 34 (F): CB 39.466 39.466 39.293 0.173 RESID 34 (F): H 9.047 9.047 8.899 0.148 RESID 35 (E): N 117.448 117.448 118.926 -1.478 RESID 35 (E): HA 4.081 4.081 4.166 -0.085 RESID 35 (E): CA 59.195 59.195 58.855 0.340 RESID 35 (E): CB 29.744 29.744 29.434 0.309 RESID 35 (E): H 7.937 7.937 8.039 -0.102 RESID 36 (L): N 119.947 119.947 120.727 -0.780 RESID 36 (L): HA 4.144 4.144 4.091 0.053 RESID 36 (L): CA 57.880 57.880 57.317 0.563 RESID 36 (L): CB 43.212 43.212 42.286 0.926 RESID 36 (L): H 8.247 8.247 7.437 0.810 RESID 37 (F): N 114.426 114.426 117.032 -2.606 RESID 37 (F): HA 4.032 4.032 4.339 -0.307 RESID 37 (F): CA 62.338 62.338 61.096 1.242 RESID 37 (F): CB 37.658 37.658 38.499 -0.841 RESID 37 (F): H 8.854 8.854 8.616 0.238 RESID 38 (H): CB 28.380 28.380 29.787 -1.407 RESID 39 (Q): N 116.348 116.348 117.133 -0.785 RESID 39 (Q): HA 4.087 4.087 3.984 0.103 RESID 39 (Q): CA 58.184 58.184 57.862 0.322 RESID 39 (Q): CB 29.694 29.694 28.886 0.808 RESID 39 (Q): H 7.461 7.461 7.842 -0.381 RESID 40 (A): N 118.672 118.672 119.285 -0.613 RESID 40 (A): HA 4.451 4.451 4.471 -0.020 RESID 40 (A): CA 51.865 51.865 52.628 -0.763 RESID 40 (A): CB 20.137 20.137 20.546 -0.409 RESID 40 (A): H 8.045 8.045 7.830 0.215 RESID 41 (G): N 108.455 108.455 106.019 2.436 RESID 41 (G): CA 44.335 44.335 44.976 -0.641 RESID 41 (G): H 7.644 7.644 7.505 0.139 RESID 43 (V): HA 3.826 3.826 3.376 0.450 RESID 43 (V): CA 61.767 61.767 62.136 -0.369 RESID 43 (V): CB 34.452 34.452 31.417 3.035 RESID 44 (I): N 124.415 124.415 127.916 -3.501 RESID 44 (I): HA 4.165 4.165 3.937 0.228 RESID 44 (I): CA 61.615 61.615 62.597 -0.982 RESID 44 (I): CB 37.807 37.807 37.462 0.345 RESID 44 (I): H 8.882 8.882 8.435 0.447 RESID 45 (K): N 116.560 116.560 115.063 1.497 RESID 45 (K): HA 4.675 4.675 4.588 0.087 RESID 45 (K): CA 55.730 55.730 55.610 0.120 RESID 45 (K): CB 35.879 35.879 34.103 1.776 RESID 45 (K): H 7.466 7.466 7.212 0.254 RESID 46 (V): N 122.821 122.821 120.320 2.501 RESID 46 (V): HA 4.728 4.728 4.604 0.124 RESID 46 (V): CA 61.005 61.005 61.080 -0.075 RESID 46 (V): CB 34.728 34.728 34.519 0.209 RESID 46 (V): H 8.662 8.662 8.476 0.186 RESID 47 (K): N 125.397 125.397 127.091 -1.694 RESID 47 (K): HA 4.893 4.893 4.899 -0.006 RESID 47 (K): CA 53.717 53.717 54.352 -0.635 RESID 47 (K): CB 36.707 36.707 34.754 1.953 RESID 47 (K): H 8.641 8.641 9.093 -0.452 RESID 48 (I): N 129.131 129.131 128.653 0.478 RESID 48 (I): HA 4.812 4.812 4.625 0.187 RESID 48 (I): CA 58.595 58.595 57.069 1.526 RESID 48 (I): CB 39.278 39.278 38.136 1.142 RESID 48 (I): H 9.727 9.727 9.077 0.650 RESID 49 (P): HA 4.376 4.376 4.557 -0.181 RESID 49 (P): CA 62.653 62.653 62.355 0.298 RESID 49 (P): CB 33.096 33.096 32.523 0.574 RESID 50 (K): N 117.247 117.247 118.443 -1.196 RESID 50 (K): HA 4.920 4.920 4.364 0.556 RESID 50 (K): CA 53.878 53.878 55.769 -1.891 RESID 50 (K): CB 36.073 36.073 35.313 0.760 RESID 50 (K): H 8.290 8.290 8.159 0.131 RESID 51 (D): N 121.090 121.090 125.432 -4.342 RESID 51 (D): HA 4.642 4.642 4.579 0.063 RESID 51 (D): CA 52.265 52.265 54.131 -1.866 RESID 51 (D): CB 41.700 41.700 42.601 -0.901 RESID 51 (D): H 8.867 8.867 8.562 0.305 RESID 52 (K): N 118.114 118.114 120.950 -2.836 RESID 52 (K): HA 4.137 4.137 4.026 0.111 RESID 52 (K): CA 58.561 58.561 59.055 -0.494 RESID 52 (K): CB 31.724 31.724 31.982 -0.258 RESID 52 (K): H 8.571 8.571 8.704 -0.133 RESID 53 (D): N 118.925 118.925 117.037 1.888 RESID 53 (D): HA 4.822 4.822 4.564 0.258 RESID 53 (D): CA 54.070 54.070 53.427 0.643 RESID 53 (D): CB 41.632 41.632 40.565 1.067 RESID 53 (D): H 8.201 8.201 8.091 0.110 RESID 54 (G): N 108.767 108.767 107.316 1.451 RESID 54 (G): CA 45.294 45.294 45.234 0.060 RESID 54 (G): H 8.292 8.292 7.868 0.424 RESID 55 (K): N 123.673 123.673 119.603 4.070 RESID 55 (K): HA 4.664 4.664 4.723 -0.059 RESID 55 (K): CA 53.737 53.737 52.591 1.146 RESID 55 (K): CB 31.779 31.779 34.286 -2.507 RESID 55 (K): H 8.379 8.379 7.684 0.695 RESID 56 (P): HA 4.523 4.523 4.495 0.028 RESID 56 (P): CA 63.238 63.238 63.344 -0.106 RESID 56 (P): CB 32.665 32.665 31.922 0.743 RESID 57 (K): N 121.544 121.544 115.649 5.895 RESID 57 (K): HA 4.263 4.263 3.916 0.347 RESID 57 (K): CA 55.289 55.289 57.019 -1.730 RESID 57 (K): CB 32.036 32.036 30.311 1.725 RESID 57 (K): H 8.285 8.285 8.200 0.085 RESID 58 (Q): N 115.383 115.383 112.958 2.425 RESID 58 (Q): HA 4.346 4.346 4.015 0.331 RESID 58 (Q): CA 56.030 56.030 56.980 -0.951 RESID 58 (Q): CB 27.422 27.422 27.504 -0.082 RESID 58 (Q): H 8.023 8.023 8.489 -0.466 RESID 59 (F): N 114.807 114.807 113.975 0.832 RESID 59 (F): HA 5.138 5.138 4.938 0.200 RESID 59 (F): CA 54.994 54.994 56.104 -1.110 RESID 59 (F): CB 42.199 42.199 41.824 0.375 RESID 59 (F): H 7.020 7.020 7.909 -0.889 RESID 60 (A): N 116.568 116.568 121.018 -4.450 RESID 60 (A): HA 5.037 5.037 4.939 0.098 RESID 60 (A): CA 49.032 49.032 51.046 -2.014 RESID 60 (A): CB 25.505 25.505 22.596 2.909 RESID 60 (A): H 8.651 8.651 8.593 0.058 RESID 61 (F): N 115.303 115.303 115.941 -0.638 RESID 61 (F): HA 5.556 5.556 5.621 -0.065 RESID 61 (F): CA 55.844 55.844 56.373 -0.529 RESID 61 (F): CB 41.864 41.864 44.107 -2.243 RESID 61 (F): H 8.693 8.693 8.583 0.110 RESID 62 (V): N 123.431 123.431 119.246 4.185 RESID 62 (V): HA 4.214 4.214 4.472 -0.258 RESID 62 (V): CA 61.261 61.261 61.208 0.053 RESID 62 (V): CB 34.004 34.004 34.926 -0.922 RESID 62 (V): H 8.919 8.919 8.349 0.570 RESID 63 (N): N 124.921 124.921 122.716 2.205 RESID 63 (N): HA 5.405 5.405 5.608 -0.203 RESID 63 (N): CA 51.879 51.879 51.989 -0.110 RESID 63 (N): CB 41.433 41.433 41.933 -0.500 RESID 63 (N): H 8.739 8.739 8.622 0.117 RESID 64 (F): N 124.871 124.871 120.892 3.979 RESID 64 (F): H 9.366 9.366 9.023 0.343 RESID 71 (P): HA 4.337 4.337 4.074 0.263 RESID 71 (P): CA 65.335 65.335 62.635 2.700 RESID 72 (Y): N 117.100 117.100 128.125 -11.025 RESID 72 (Y): HA 4.417 4.417 3.853 0.564 RESID 72 (Y): CA 60.059 60.059 61.850 -1.791 RESID 72 (Y): CB 38.417 38.417 38.188 0.229 RESID 72 (Y): H 6.552 6.552 8.622 -2.070 RESID 73 (A): N 120.670 120.670 120.326 0.344 RESID 73 (A): HA 3.689 3.689 4.065 -0.376 RESID 73 (A): CA 55.419 55.419 54.714 0.705 RESID 73 (A): CB 19.298 19.298 18.343 0.955 RESID 73 (A): H 8.655 8.655 8.531 0.124 RESID 74 (M): N 114.988 114.988 115.457 -0.469 RESID 74 (M): HA 3.976 3.976 4.272 -0.296 RESID 74 (M): CA 59.048 59.048 58.156 0.892 RESID 74 (M): CB 31.881 31.881 32.688 -0.807 RESID 74 (M): H 7.871 7.871 7.784 0.087 RESID 75 (N): N 115.658 115.658 116.906 -1.248 RESID 75 (N): HA 4.461 4.461 4.593 -0.132 RESID 75 (N): CA 55.695 55.695 54.950 0.745 RESID 75 (N): CB 38.867 38.867 39.042 -0.175 RESID 75 (N): H 7.672 7.672 7.650 0.022 RESID 76 (L): N 119.070 119.070 119.564 -0.494 RESID 76 (L): HA 4.093 4.093 4.251 -0.158 RESID 76 (L): CA 57.186 57.186 57.077 0.109 RESID 76 (L): CB 44.334 44.334 42.712 1.622 RESID 76 (L): H 8.314 8.314 7.500 0.814 RESID 77 (L): HA 4.460 4.460 4.335 0.125 RESID 77 (L): CA 54.368 54.368 54.954 -0.586 RESID 77 (L): CB 43.182 43.182 41.500 1.682 RESID 78 (N): N 117.194 117.194 118.118 -0.924 RESID 78 (N): HA 4.344 4.344 4.418 -0.074 RESID 78 (N): CA 55.572 55.572 54.330 1.242 RESID 78 (N): CB 37.867 37.867 37.551 0.316 RESID 78 (N): H 7.365 7.365 8.368 -1.003 RESID 79 (G): N 113.761 113.761 109.573 4.188 RESID 79 (G): CA 45.708 45.708 44.762 0.946 RESID 79 (G): H 7.984 7.984 8.771 -0.787 RESID 80 (I): N 120.929 120.929 116.408 4.521 RESID 80 (I): HA 4.014 4.014 4.661 -0.647 RESID 80 (I): CA 61.916 61.916 59.868 2.047 RESID 80 (I): CB 37.786 37.786 40.834 -3.048 RESID 80 (I): H 7.608 7.608 7.275 0.333 RESID 81 (K): N 123.780 123.780 124.470 -0.690 RESID 81 (K): HA 4.373 4.373 4.530 -0.157 RESID 81 (K): CA 56.191 56.191 56.386 -0.195 RESID 81 (K): CB 33.566 33.566 32.919 0.647 RESID 81 (K): H 8.403 8.403 8.128 0.275 RESID 82 (L): N 123.379 123.379 119.631 3.748 RESID 82 (L): H 8.005 8.005 8.408 -0.403 RESID 83 (Y): HA 4.017 4.017 4.366 -0.349 RESID 83 (Y): CA 59.067 59.067 58.952 0.115 RESID 83 (Y): CB 35.388 35.388 38.201 -2.813 RESID 84 (G): N 101.910 101.910 105.627 -3.717 RESID 84 (G): CA 45.257 45.257 45.066 0.191 RESID 84 (G): H 8.529 8.529 7.989 0.540 RESID 85 (R): N 122.603 122.603 122.384 0.219 RESID 85 (R): HA 5.097 5.097 4.737 0.360 RESID 85 (R): CA 52.822 52.822 53.429 -0.607 RESID 85 (R): CB 33.098 33.098 30.882 2.216 RESID 85 (R): H 7.702 7.702 8.121 -0.419 RESID 86 (P): HA 4.574 4.574 4.402 0.172 RESID 86 (P): CA 61.715 61.715 62.206 -0.491 RESID 86 (P): CB 31.935 31.935 32.487 -0.552 RESID 87 (I): N 121.380 121.380 124.988 -3.608 RESID 87 (I): HA 4.604 4.604 3.817 0.787 RESID 87 (I): CA 62.152 62.152 61.777 0.375 RESID 87 (I): CB 38.662 38.662 37.303 1.359 RESID 87 (I): H 8.704 8.704 8.534 0.170 RESID 88 (K): N 123.494 123.494 130.386 -6.892 RESID 88 (K): HA 4.953 4.953 4.727 0.226 RESID 88 (K): CA 54.448 54.448 54.131 0.317 RESID 88 (K): CB 34.341 34.341 33.903 0.438 RESID 88 (K): H 7.937 7.937 8.526 -0.589 RESID 89 (I): N 127.611 127.611 126.961 0.650 RESID 89 (I): HA 5.085 5.085 4.465 0.620 RESID 89 (I): CA 60.925 60.925 60.936 -0.011 RESID 89 (I): CB 39.108 39.108 39.479 -0.371 RESID 89 (I): H 8.854 8.854 8.912 -0.058 RESID 90 (Q): N 124.381 124.381 124.430 -0.049 RESID 90 (Q): HA 4.747 4.747 4.769 -0.022 RESID 90 (Q): CA 54.322 54.322 54.773 -0.451 RESID 90 (Q): CB 33.776 33.776 32.223 1.553 RESID 90 (Q): H 9.485 9.485 8.902 0.583 RESID 91 (F): N 121.091 121.091 122.052 -0.961 RESID 91 (F): HA 4.645 4.645 4.665 -0.020 RESID 91 (F): CA 57.696 57.696 57.761 -0.065 RESID 91 (F): CB 39.457 39.457 42.607 -3.150 RESID 91 (F): H 8.680 8.680 8.593 0.087 RESID 94 (G): CA 45.240 45.240 44.949 0.291 RESID 95 (S): N 114.823 114.823 118.119 -3.296 RESID 95 (S): HA 4.018 4.018 4.278 -0.260 RESID 95 (S): CA 57.341 57.341 58.977 -1.636 RESID 95 (S): CB 64.102 64.102 63.401 0.701 RESID 95 (S): H 8.048 8.048 8.444 -0.396 RESID 98 (A): HA 4.525 4.525 4.442 0.083 RESID 98 (A): CA 50.298 50.298 50.261 0.037 RESID 98 (A): CB 18.359 18.359 18.851 -0.492 RESID 99 (P): HA 4.407 4.407 4.530 -0.123 RESID 99 (P): CA 63.189 63.189 62.617 0.571 RESID 99 (P): CB 32.066 32.066 32.463 -0.397 RESID 100 (Q): N 121.060 121.060 121.672 -0.612 RESID 100 (Q): HA 4.342 4.342 4.139 0.203 RESID 100 (Q): CA 55.418 55.418 57.543 -2.125 RESID 100 (Q): CB 29.837 29.837 29.229 0.608 RESID 100 (Q): H 8.551 8.551 8.759 -0.208 N HA C CA CB H RESID 4 (F): -0.453 0.093 ----- 0.108 0.067 -0.337 RESID 5 (E): 1.758 -0.159 ----- 1.854 -0.754 1.031 RESID 6 (L): 0.080 -0.383 ----- 3.055 -2.904 0.130 RESID 7 (R): -0.109 -0.366 ----- 1.260 -0.524 -0.193 RESID 9 (Q): ----- -0.335 ----- 1.604 0.636 ----- RESID 10 (Q): 0.199 -0.155 ----- 1.551 0.354 -0.129 RESID 11 (A): 2.297 -0.261 ----- 2.277 -1.967 1.015 RESID 12 (L): 2.181 -0.600 ----- 1.747 -0.889 -0.060 RESID 13 (A): 0.118 -0.163 ----- 1.613 -2.278 -0.306 RESID 14 (E): -2.819 -0.346 ----- 1.357 1.289 -0.444 RESID 15 (A): -4.145 -0.273 ----- 2.727 -1.208 -0.232 RESID 16 (D): -6.594 0.001 ----- 2.437 0.109 -0.654 RESID 17 (R): ----- 0.707 ----- -1.736 1.557 ----- RESID 18 (T): 4.990 0.296 ----- 0.239 -1.068 0.203 RESID 19 (L): -1.528 0.114 ----- -0.483 -0.051 0.013 RESID 20 (F): -4.650 0.942 ----- -0.629 0.945 0.125 RESID 21 (V): 0.213 -0.375 ----- 0.230 -0.917 1.309 RESID 22 (G): 0.952 ----- ----- -0.510 ----- -0.105 RESID 23 (N): 0.110 0.026 ----- -0.483 1.026 0.498 RESID 24 (L): -4.821 -0.167 ----- -1.237 0.200 -0.222 RESID 25 (E): 5.997 -0.143 ----- 0.272 -1.148 0.243 RESID 26 (T): 2.916 -0.219 ----- 0.749 -0.278 -0.184 RESID 27 (K): -2.259 -0.596 ----- 2.476 -0.398 -0.031 RESID 28 (V): -1.985 -0.293 ----- 2.011 -1.421 0.219 RESID 29 (T): 0.510 -0.019 ----- -1.493 0.838 -1.118 RESID 30 (E): -0.039 -0.274 ----- -0.451 -0.076 0.385 RESID 31 (E): -0.636 -0.130 ----- 1.617 -0.954 0.087 RESID 32 (L): 1.048 -0.063 ----- 0.830 0.021 0.399 RESID 33 (L): -3.509 0.103 ----- -0.808 0.954 -0.270 RESID 34 (F): 1.280 -0.272 ----- -0.073 0.173 0.148 RESID 35 (E): -1.478 -0.085 ----- 0.340 0.309 -0.102 RESID 36 (L): -0.780 0.053 ----- 0.563 0.926 0.810 RESID 37 (F): -2.606 -0.307 ----- 1.242 -0.841 0.238 RESID 38 (H): ----- ----- ----- ----- -1.407 ----- RESID 39 (Q): -0.785 0.103 ----- 0.322 0.808 -0.381 RESID 40 (A): -0.613 -0.020 ----- -0.763 -0.409 0.215 RESID 41 (G): 2.436 ----- ----- -0.641 ----- 0.139 RESID 43 (V): ----- 0.450 ----- -0.369 3.035 ----- RESID 44 (I): -3.501 0.228 ----- -0.982 0.345 0.447 RESID 45 (K): 1.497 0.087 ----- 0.120 1.776 0.254 RESID 46 (V): 2.501 0.124 ----- -0.075 0.209 0.186 RESID 47 (K): -1.694 -0.006 ----- -0.635 1.953 -0.452 RESID 48 (I): 0.478 0.187 ----- 1.526 1.142 0.650 RESID 49 (P): ----- -0.181 ----- 0.298 0.574 ----- RESID 50 (K): -1.196 0.556 ----- -1.891 0.760 0.131 RESID 51 (D): -4.342 0.063 ----- -1.866 -0.901 0.305 RESID 52 (K): -2.836 0.111 ----- -0.494 -0.258 -0.133 RESID 53 (D): 1.888 0.258 ----- 0.643 1.067 0.110 RESID 54 (G): 1.451 ----- ----- 0.060 ----- 0.424 RESID 55 (K): 4.070 -0.059 ----- 1.146 -2.507 0.695 RESID 56 (P): ----- 0.028 ----- -0.106 0.743 ----- RESID 57 (K): 5.895 0.347 ----- -1.730 1.725 0.085 RESID 58 (Q): 2.425 0.331 ----- -0.951 -0.082 -0.466 RESID 59 (F): 0.832 0.200 ----- -1.110 0.375 -0.889 RESID 60 (A): -4.450 0.098 ----- -2.014 2.909 0.058 RESID 61 (F): -0.638 -0.065 ----- -0.529 -2.243 0.110 RESID 62 (V): 4.185 -0.258 ----- 0.053 -0.922 0.570 RESID 63 (N): 2.205 -0.203 ----- -0.110 -0.500 0.117 RESID 64 (F): 3.979 ----- ----- ----- ----- 0.343 RESID 71 (P): ----- 0.263 ----- 2.700 ----- ----- RESID 72 (Y): -11.025 0.564 ----- -1.791 0.229 -2.070 RESID 73 (A): 0.344 -0.376 ----- 0.705 0.955 0.124 RESID 74 (M): -0.469 -0.296 ----- 0.892 -0.807 0.087 RESID 75 (N): -1.248 -0.132 ----- 0.745 -0.175 0.022 RESID 76 (L): -0.494 -0.158 ----- 0.109 1.622 0.814 RESID 77 (L): ----- 0.125 ----- -0.586 1.682 ----- RESID 78 (N): -0.924 -0.074 ----- 1.242 0.316 -1.003 RESID 79 (G): 4.188 ----- ----- 0.946 ----- -0.787 RESID 80 (I): 4.521 -0.647 ----- 2.047 -3.048 0.333 RESID 81 (K): -0.690 -0.157 ----- -0.195 0.647 0.275 RESID 82 (L): 3.748 ----- ----- ----- ----- -0.403 RESID 83 (Y): ----- -0.349 ----- 0.115 -2.813 ----- RESID 84 (G): -3.717 ----- ----- 0.191 ----- 0.540 RESID 85 (R): 0.219 0.360 ----- -0.607 2.216 -0.419 RESID 86 (P): ----- 0.172 ----- -0.491 -0.552 ----- RESID 87 (I): -3.608 0.787 ----- 0.375 1.359 0.170 RESID 88 (K): -6.892 0.226 ----- 0.317 0.438 -0.589 RESID 89 (I): 0.650 0.620 ----- -0.011 -0.371 -0.058 RESID 90 (Q): -0.049 -0.022 ----- -0.451 1.553 0.583 RESID 91 (F): -0.961 -0.020 ----- -0.065 -3.150 0.087 RESID 94 (G): ----- ----- ----- 0.291 ----- ----- RESID 95 (S): -3.296 -0.260 ----- -1.636 0.701 -0.396 RESID 98 (A): ----- 0.083 ----- 0.037 -0.492 ----- RESID 99 (P): ----- -0.123 ----- 0.571 -0.397 ----- RESID 100 (Q): -0.612 0.203 ----- -2.125 0.608 -0.208 DATA CS_STAT_INFO N RMS: 3.071 ppm Count: 72 Average Difference: 0.282 +/- 3.079 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 89 Average Difference: 0.002 +/- 0.322 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: 1.232 ppm Count: 83 Average Difference: -0.235 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 1.334 ppm Count: 77 Average Difference: 0.027 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 72 Average Difference: -0.029 +/- 0.522 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.204 4.204 3.974 0.230 RESID 3 (E): CA 57.868 57.868 57.762 0.106 RESID 3 (E): CB 29.724 29.724 28.118 1.606 RESID 4 (F): N 119.740 119.740 118.879 0.861 RESID 4 (F): HA 4.424 4.424 4.181 0.243 RESID 4 (F): CA 59.181 59.181 60.205 -1.024 RESID 4 (F): CB 39.244 39.244 39.529 -0.285 RESID 4 (F): H 8.308 8.308 7.802 0.506 RESID 5 (E): N 121.100 121.100 117.648 3.452 RESID 5 (E): HA 4.143 4.143 4.238 -0.095 RESID 5 (E): CA 57.557 57.557 56.510 1.047 RESID 5 (E): CB 29.709 29.709 29.582 0.127 RESID 5 (E): H 8.106 8.106 8.418 -0.312 RESID 6 (L): N 122.001 122.001 121.345 0.656 RESID 6 (L): HA 4.188 4.188 4.528 -0.340 RESID 6 (L): CA 56.559 56.559 53.549 3.010 RESID 6 (L): CB 41.866 41.866 43.394 -1.528 RESID 6 (L): H 8.143 8.143 7.420 0.723 RESID 7 (R): N 120.759 120.759 120.390 0.369 RESID 7 (R): HA 4.195 4.195 4.246 -0.051 RESID 7 (R): CA 57.442 57.442 55.970 1.472 RESID 7 (R): CB 30.154 30.154 30.383 -0.229 RESID 7 (R): H 8.205 8.205 8.445 -0.240 RESID 9 (Q): HA 4.099 4.099 4.541 -0.442 RESID 9 (Q): CA 57.781 57.781 54.974 2.807 RESID 9 (Q): CB 30.151 30.151 30.369 -0.218 RESID 10 (Q): N 120.456 120.456 117.802 2.654 RESID 10 (Q): HA 4.163 4.163 4.267 -0.104 RESID 10 (Q): CA 57.276 57.276 56.586 0.690 RESID 10 (Q): CB 28.838 28.838 28.617 0.221 RESID 10 (Q): H 8.300 8.300 8.659 -0.359 RESID 11 (A): N 123.706 123.706 120.372 3.334 RESID 11 (A): HA 4.223 4.223 4.404 -0.181 RESID 11 (A): CA 53.647 53.647 51.279 2.368 RESID 11 (A): CB 18.506 18.506 19.991 -1.484 RESID 11 (A): H 8.164 8.164 7.414 0.750 RESID 12 (L): N 120.921 120.921 120.137 0.784 RESID 12 (L): HA 4.194 4.194 4.262 -0.068 RESID 12 (L): CA 56.397 56.397 55.385 1.012 RESID 12 (L): CB 41.917 41.917 42.079 -0.162 RESID 12 (L): H 8.106 8.106 8.096 0.010 RESID 13 (A): N 122.753 122.753 124.701 -1.948 RESID 13 (A): HA 4.241 4.241 4.363 -0.122 RESID 13 (A): CA 53.807 53.807 52.310 1.497 RESID 13 (A): CB 18.459 18.459 19.369 -0.910 RESID 13 (A): H 8.082 8.082 8.325 -0.243 RESID 14 (E): N 117.322 117.322 119.916 -2.594 RESID 14 (E): HA 4.145 4.145 4.395 -0.250 RESID 14 (E): CA 57.792 57.792 56.299 1.493 RESID 14 (E): CB 33.094 33.094 30.020 3.074 RESID 14 (E): H 8.061 8.061 8.672 -0.611 RESID 15 (A): N 124.763 124.763 122.143 2.620 RESID 15 (A): HA 4.124 4.124 4.337 -0.213 RESID 15 (A): CA 54.878 54.878 51.453 3.425 RESID 15 (A): CB 18.338 18.338 21.549 -3.211 RESID 15 (A): H 8.187 8.187 7.485 0.702 RESID 16 (D): N 116.873 116.873 117.229 -0.356 RESID 16 (D): HA 4.792 4.792 4.586 0.206 RESID 16 (D): CA 55.590 55.590 54.924 0.666 RESID 16 (D): CB 40.570 40.570 41.800 -1.230 RESID 16 (D): H 8.265 8.265 8.444 -0.179 RESID 17 (R): HA 4.622 4.622 4.489 0.133 RESID 17 (R): CA 56.102 56.102 55.523 0.580 RESID 17 (R): CB 31.110 31.110 30.232 0.878 RESID 18 (T): N 116.427 116.427 112.331 4.096 RESID 18 (T): HA 5.705 5.705 4.552 1.153 RESID 18 (T): CA 61.803 61.803 61.574 0.229 RESID 18 (T): CB 71.287 71.287 71.703 -0.416 RESID 18 (T): H 7.746 7.746 7.471 0.275 RESID 19 (L): N 123.139 123.139 126.456 -3.317 RESID 19 (L): HA 5.032 5.032 4.840 0.192 RESID 19 (L): CA 53.216 53.216 54.045 -0.829 RESID 19 (L): CB 45.957 45.957 43.842 2.115 RESID 19 (L): H 9.115 9.115 9.122 -0.007 RESID 20 (F): N 123.458 123.458 128.234 -4.776 RESID 20 (F): HA 5.003 5.003 3.799 1.204 RESID 20 (F): CA 56.576 56.576 58.251 -1.675 RESID 20 (F): CB 41.207 41.207 40.135 1.072 RESID 20 (F): H 8.698 8.698 8.471 0.227 RESID 21 (V): N 127.543 127.543 126.585 0.958 RESID 21 (V): HA 4.477 4.477 4.922 -0.445 RESID 21 (V): CA 60.751 60.751 61.063 -0.312 RESID 21 (V): CB 33.228 33.228 34.878 -1.650 RESID 21 (V): H 8.747 8.747 8.048 0.699 RESID 22 (G): N 112.849 112.849 111.368 1.481 RESID 22 (G): CA 43.109 43.109 43.428 -0.319 RESID 22 (G): H 9.050 9.050 9.258 -0.208 RESID 23 (N): N 116.374 116.374 115.804 0.570 RESID 23 (N): HA 4.443 4.443 4.378 0.065 RESID 23 (N): CA 53.356 53.356 54.095 -0.739 RESID 23 (N): CB 38.951 38.951 38.057 0.894 RESID 23 (N): H 8.775 8.775 8.293 0.482 RESID 24 (L): N 113.779 113.779 118.583 -4.804 RESID 24 (L): HA 4.165 4.165 4.260 -0.095 RESID 24 (L): CA 53.988 53.988 55.510 -1.522 RESID 24 (L): CB 42.470 42.470 42.096 0.374 RESID 24 (L): H 7.484 7.484 7.749 -0.265 RESID 25 (E): N 125.494 125.494 119.776 5.718 RESID 25 (E): HA 4.237 4.237 4.299 -0.062 RESID 25 (E): CA 56.922 56.922 56.709 0.213 RESID 25 (E): CB 30.184 30.184 31.311 -1.127 RESID 25 (E): H 8.614 8.614 8.364 0.250 RESID 26 (T): N 117.323 117.323 114.911 2.412 RESID 26 (T): HA 3.929 3.929 4.135 -0.206 RESID 26 (T): CA 65.338 65.338 65.249 0.090 RESID 26 (T): CB 68.869 68.869 68.959 -0.090 RESID 26 (T): H 8.446 8.446 8.915 -0.469 RESID 27 (K): N 116.583 116.583 119.852 -3.269 RESID 27 (K): HA 3.969 3.969 4.720 -0.751 RESID 27 (K): CA 57.154 57.154 54.309 2.845 RESID 27 (K): CB 31.640 31.640 32.900 -1.260 RESID 27 (K): H 7.815 7.815 7.821 -0.006 RESID 28 (V): N 119.890 119.890 122.987 -3.097 RESID 28 (V): HA 3.688 3.688 3.843 -0.155 RESID 28 (V): CA 65.494 65.494 63.630 1.864 RESID 28 (V): CB 31.235 31.235 32.390 -1.155 RESID 28 (V): H 7.729 7.729 7.528 0.201 RESID 29 (T): N 115.174 115.174 114.006 1.168 RESID 29 (T): HA 4.710 4.710 4.706 0.004 RESID 29 (T): CA 58.801 58.801 60.691 -1.890 RESID 29 (T): CB 72.384 72.384 71.124 1.261 RESID 29 (T): H 6.839 6.839 7.790 -0.951 RESID 30 (E): N 120.999 120.999 121.392 -0.393 RESID 30 (E): HA 3.649 3.649 3.900 -0.251 RESID 30 (E): CA 60.107 60.107 60.660 -0.553 RESID 30 (E): CB 29.268 29.268 29.321 -0.053 RESID 30 (E): H 9.362 9.362 8.983 0.379 RESID 31 (E): N 117.782 117.782 117.891 -0.109 RESID 31 (E): HA 4.057 4.057 4.163 -0.106 RESID 31 (E): CA 60.557 60.557 58.858 1.699 RESID 31 (E): CB 28.222 28.222 29.098 -0.876 RESID 31 (E): H 8.855 8.855 8.827 0.028 RESID 32 (L): N 122.456 122.456 121.405 1.051 RESID 32 (L): HA 4.294 4.294 4.094 0.200 RESID 32 (L): CA 58.180 58.180 57.352 0.828 RESID 32 (L): CB 42.307 42.307 41.696 0.611 RESID 32 (L): H 7.873 7.873 7.527 0.346 RESID 33 (L): N 116.678 116.678 120.180 -3.502 RESID 33 (L): HA 4.143 4.143 3.788 0.355 RESID 33 (L): CA 57.557 57.557 58.467 -0.910 RESID 33 (L): CB 42.668 42.668 41.667 1.001 RESID 33 (L): H 7.705 7.705 8.267 -0.562 RESID 34 (F): N 121.458 121.458 119.185 2.273 RESID 34 (F): HA 3.787 3.787 4.119 -0.332 RESID 34 (F): CA 62.606 62.606 62.275 0.331 RESID 34 (F): CB 39.466 39.466 39.355 0.111 RESID 34 (F): H 9.047 9.047 9.036 0.011 RESID 35 (E): N 117.448 117.448 118.803 -1.355 RESID 35 (E): HA 4.081 4.081 3.995 0.086 RESID 35 (E): CA 59.195 59.195 59.078 0.117 RESID 35 (E): CB 29.744 29.744 29.280 0.464 RESID 35 (E): H 7.937 7.937 7.868 0.069 RESID 36 (L): N 119.947 119.947 120.373 -0.426 RESID 36 (L): HA 4.144 4.144 3.960 0.184 RESID 36 (L): CA 57.880 57.880 57.191 0.688 RESID 36 (L): CB 43.212 43.212 42.088 1.124 RESID 36 (L): H 8.247 8.247 7.456 0.791 RESID 37 (F): N 114.426 114.426 114.401 0.025 RESID 37 (F): HA 4.032 4.032 4.421 -0.389 RESID 37 (F): CA 62.338 62.338 59.397 2.941 RESID 37 (F): CB 37.658 37.658 38.722 -1.064 RESID 37 (F): H 8.854 8.854 8.149 0.705 RESID 38 (H): CB 28.380 28.380 29.956 -1.575 RESID 39 (Q): N 116.348 116.348 118.326 -1.978 RESID 39 (Q): HA 4.087 4.087 4.007 0.080 RESID 39 (Q): CA 58.184 58.184 57.920 0.264 RESID 39 (Q): CB 29.694 29.694 28.049 1.645 RESID 39 (Q): H 7.461 7.461 8.110 -0.649 RESID 40 (A): N 118.672 118.672 118.894 -0.222 RESID 40 (A): HA 4.451 4.451 4.486 -0.035 RESID 40 (A): CA 51.865 51.865 52.071 -0.206 RESID 40 (A): CB 20.137 20.137 19.308 0.828 RESID 40 (A): H 8.045 8.045 7.855 0.190 RESID 41 (G): N 108.455 108.455 105.801 2.654 RESID 41 (G): CA 44.335 44.335 44.624 -0.289 RESID 41 (G): H 7.644 7.644 7.265 0.379 RESID 43 (V): HA 3.826 3.826 4.043 -0.217 RESID 43 (V): CA 61.767 61.767 61.645 0.122 RESID 43 (V): CB 34.452 34.452 32.536 1.916 RESID 44 (I): N 124.415 124.415 129.326 -4.911 RESID 44 (I): HA 4.165 4.165 4.205 -0.040 RESID 44 (I): CA 61.615 61.615 63.145 -1.530 RESID 44 (I): CB 37.807 37.807 38.169 -0.362 RESID 44 (I): H 8.882 8.882 8.738 0.144 RESID 45 (K): N 116.560 116.560 116.956 -0.396 RESID 45 (K): HA 4.675 4.675 4.684 -0.009 RESID 45 (K): CA 55.730 55.730 55.961 -0.231 RESID 45 (K): CB 35.879 35.879 34.774 1.105 RESID 45 (K): H 7.466 7.466 7.623 -0.157 RESID 46 (V): N 122.821 122.821 121.389 1.432 RESID 46 (V): HA 4.728 4.728 5.054 -0.326 RESID 46 (V): CA 61.005 61.005 60.578 0.427 RESID 46 (V): CB 34.728 34.728 34.620 0.108 RESID 46 (V): H 8.662 8.662 8.510 0.152 RESID 47 (K): N 125.397 125.397 125.695 -0.298 RESID 47 (K): HA 4.893 4.893 4.833 0.060 RESID 47 (K): CA 53.717 53.717 54.488 -0.771 RESID 47 (K): CB 36.707 36.707 35.180 1.527 RESID 47 (K): H 8.641 8.641 9.174 -0.533 RESID 48 (I): N 129.131 129.131 128.201 0.930 RESID 48 (I): HA 4.812 4.812 4.544 0.268 RESID 48 (I): CA 58.595 58.595 57.385 1.210 RESID 48 (I): CB 39.278 39.278 38.269 1.009 RESID 48 (I): H 9.727 9.727 8.897 0.830 RESID 49 (P): HA 4.376 4.376 4.534 -0.158 RESID 49 (P): CA 62.653 62.653 62.272 0.381 RESID 49 (P): CB 33.096 33.096 32.500 0.596 RESID 50 (K): N 117.247 117.247 118.811 -1.564 RESID 50 (K): HA 4.920 4.920 4.377 0.543 RESID 50 (K): CA 53.878 53.878 55.719 -1.841 RESID 50 (K): CB 36.073 36.073 35.299 0.774 RESID 50 (K): H 8.290 8.290 8.094 0.196 RESID 51 (D): N 121.090 121.090 125.543 -4.453 RESID 51 (D): HA 4.642 4.642 4.498 0.144 RESID 51 (D): CA 52.265 52.265 55.017 -2.752 RESID 51 (D): CB 41.700 41.700 42.517 -0.817 RESID 51 (D): H 8.867 8.867 8.781 0.086 RESID 52 (K): N 118.114 118.114 122.295 -4.181 RESID 52 (K): HA 4.137 4.137 4.103 0.034 RESID 52 (K): CA 58.561 58.561 58.524 0.037 RESID 52 (K): CB 31.724 31.724 31.983 -0.259 RESID 52 (K): H 8.571 8.571 8.693 -0.122 RESID 53 (D): N 118.925 118.925 117.845 1.080 RESID 53 (D): HA 4.822 4.822 4.657 0.165 RESID 53 (D): CA 54.070 54.070 53.213 0.857 RESID 53 (D): CB 41.632 41.632 41.040 0.592 RESID 53 (D): H 8.201 8.201 8.138 0.063 RESID 54 (G): N 108.767 108.767 107.456 1.311 RESID 54 (G): CA 45.294 45.294 45.322 -0.028 RESID 54 (G): H 8.292 8.292 7.680 0.612 RESID 55 (K): N 123.673 123.673 118.925 4.748 RESID 55 (K): HA 4.664 4.664 4.717 -0.053 RESID 55 (K): CA 53.737 53.737 52.700 1.037 RESID 55 (K): CB 31.779 31.779 34.236 -2.457 RESID 55 (K): H 8.379 8.379 7.731 0.648 RESID 56 (P): HA 4.523 4.523 4.479 0.044 RESID 56 (P): CA 63.238 63.238 63.294 -0.056 RESID 56 (P): CB 32.665 32.665 31.892 0.773 RESID 57 (K): N 121.544 121.544 116.105 5.439 RESID 57 (K): HA 4.263 4.263 3.971 0.292 RESID 57 (K): CA 55.289 55.289 57.117 -1.828 RESID 57 (K): CB 32.036 32.036 30.321 1.715 RESID 57 (K): H 8.285 8.285 8.179 0.106 RESID 58 (Q): N 115.383 115.383 112.548 2.835 RESID 58 (Q): HA 4.346 4.346 3.987 0.359 RESID 58 (Q): CA 56.030 56.030 57.038 -1.008 RESID 58 (Q): CB 27.422 27.422 27.343 0.079 RESID 58 (Q): H 8.023 8.023 8.612 -0.589 RESID 59 (F): N 114.807 114.807 114.198 0.609 RESID 59 (F): HA 5.138 5.138 5.348 -0.210 RESID 59 (F): CA 54.994 54.994 56.016 -1.022 RESID 59 (F): CB 42.199 42.199 42.178 0.021 RESID 59 (F): H 7.020 7.020 7.865 -0.845 RESID 60 (A): N 116.568 116.568 120.616 -4.048 RESID 60 (A): HA 5.037 5.037 4.486 0.551 RESID 60 (A): CA 49.032 49.032 51.600 -2.568 RESID 60 (A): CB 25.505 25.505 22.091 3.414 RESID 60 (A): H 8.651 8.651 8.738 -0.087 RESID 61 (F): N 115.303 115.303 115.708 -0.405 RESID 61 (F): HA 5.556 5.556 5.556 -0.000 RESID 61 (F): CA 55.844 55.844 56.522 -0.678 RESID 61 (F): CB 41.864 41.864 44.235 -2.371 RESID 61 (F): H 8.693 8.693 8.849 -0.156 RESID 62 (V): N 123.431 123.431 119.563 3.868 RESID 62 (V): HA 4.214 4.214 4.649 -0.435 RESID 62 (V): CA 61.261 61.261 61.206 0.055 RESID 62 (V): CB 34.004 34.004 34.905 -0.901 RESID 62 (V): H 8.919 8.919 8.655 0.264 RESID 63 (N): N 124.921 124.921 122.424 2.497 RESID 63 (N): HA 5.405 5.405 5.175 0.230 RESID 63 (N): CA 51.879 51.879 52.364 -0.485 RESID 63 (N): CB 41.433 41.433 41.657 -0.224 RESID 63 (N): H 8.739 8.739 9.098 -0.359 RESID 64 (F): N 124.871 124.871 117.868 7.003 RESID 64 (F): H 9.366 9.366 8.473 0.893 RESID 71 (P): HA 4.337 4.337 4.367 -0.030 RESID 71 (P): CA 65.335 65.335 61.878 3.457 RESID 72 (Y): N 117.100 117.100 122.883 -5.783 RESID 72 (Y): HA 4.417 4.417 4.220 0.197 RESID 72 (Y): CA 60.059 60.059 59.530 0.529 RESID 72 (Y): CB 38.417 38.417 38.604 -0.187 RESID 72 (Y): H 6.552 6.552 8.541 -1.989 RESID 73 (A): N 120.670 120.670 122.075 -1.405 RESID 73 (A): HA 3.689 3.689 3.779 -0.090 RESID 73 (A): CA 55.419 55.419 55.153 0.266 RESID 73 (A): CB 19.298 19.298 18.155 1.143 RESID 73 (A): H 8.655 8.655 8.561 0.094 RESID 74 (M): N 114.988 114.988 115.789 -0.801 RESID 74 (M): HA 3.976 3.976 4.133 -0.157 RESID 74 (M): CA 59.048 59.048 57.801 1.247 RESID 74 (M): CB 31.881 31.881 31.869 0.012 RESID 74 (M): H 7.871 7.871 8.013 -0.142 RESID 75 (N): N 115.658 115.658 115.839 -0.181 RESID 75 (N): HA 4.461 4.461 4.682 -0.221 RESID 75 (N): CA 55.695 55.695 53.990 1.705 RESID 75 (N): CB 38.867 38.867 39.884 -1.017 RESID 75 (N): H 7.672 7.672 7.723 -0.051 RESID 76 (L): N 119.070 119.070 121.118 -2.048 RESID 76 (L): HA 4.093 4.093 3.814 0.279 RESID 76 (L): CA 57.186 57.186 57.700 -0.514 RESID 76 (L): CB 44.334 44.334 41.596 2.738 RESID 76 (L): H 8.314 8.314 7.768 0.546 RESID 77 (L): HA 4.460 4.460 4.241 0.219 RESID 77 (L): CA 54.368 54.368 54.944 -0.576 RESID 77 (L): CB 43.182 43.182 41.353 1.829 RESID 78 (N): N 117.194 117.194 118.952 -1.758 RESID 78 (N): HA 4.344 4.344 4.389 -0.045 RESID 78 (N): CA 55.572 55.572 54.144 1.428 RESID 78 (N): CB 37.867 37.867 37.260 0.607 RESID 78 (N): H 7.365 7.365 8.190 -0.825 RESID 79 (G): N 113.761 113.761 107.936 5.825 RESID 79 (G): CA 45.708 45.708 44.798 0.910 RESID 79 (G): H 7.984 7.984 7.944 0.040 RESID 80 (I): N 120.929 120.929 116.387 4.542 RESID 80 (I): HA 4.014 4.014 4.610 -0.596 RESID 80 (I): CA 61.916 61.916 60.296 1.620 RESID 80 (I): CB 37.786 37.786 40.852 -3.066 RESID 80 (I): H 7.608 7.608 7.457 0.151 RESID 81 (K): N 123.780 123.780 124.218 -0.438 RESID 81 (K): HA 4.373 4.373 4.551 -0.178 RESID 81 (K): CA 56.191 56.191 56.346 -0.155 RESID 81 (K): CB 33.566 33.566 33.228 0.338 RESID 81 (K): H 8.403 8.403 8.112 0.291 RESID 82 (L): N 123.379 123.379 120.192 3.187 RESID 82 (L): H 8.005 8.005 8.596 -0.591 RESID 83 (Y): HA 4.017 4.017 4.467 -0.450 RESID 83 (Y): CA 59.067 59.067 58.062 1.004 RESID 83 (Y): CB 35.388 35.388 38.705 -3.317 RESID 84 (G): N 101.910 101.910 106.962 -5.052 RESID 84 (G): CA 45.257 45.257 44.804 0.453 RESID 84 (G): H 8.529 8.529 8.020 0.509 RESID 85 (R): N 122.603 122.603 122.182 0.421 RESID 85 (R): HA 5.097 5.097 4.791 0.306 RESID 85 (R): CA 52.822 52.822 53.126 -0.304 RESID 85 (R): CB 33.098 33.098 31.205 1.893 RESID 85 (R): H 7.702 7.702 8.084 -0.382 RESID 86 (P): HA 4.574 4.574 4.388 0.186 RESID 86 (P): CA 61.715 61.715 62.072 -0.357 RESID 86 (P): CB 31.935 31.935 32.554 -0.620 RESID 87 (I): N 121.380 121.380 123.955 -2.575 RESID 87 (I): HA 4.604 4.604 3.829 0.775 RESID 87 (I): CA 62.152 62.152 61.120 1.032 RESID 87 (I): CB 38.662 38.662 37.199 1.463 RESID 87 (I): H 8.704 8.704 8.278 0.426 RESID 88 (K): N 123.494 123.494 129.805 -6.311 RESID 88 (K): HA 4.953 4.953 4.735 0.218 RESID 88 (K): CA 54.448 54.448 53.976 0.472 RESID 88 (K): CB 34.341 34.341 34.081 0.260 RESID 88 (K): H 7.937 7.937 8.686 -0.749 RESID 89 (I): N 127.611 127.611 127.507 0.104 RESID 89 (I): HA 5.085 5.085 4.467 0.618 RESID 89 (I): CA 60.925 60.925 61.434 -0.509 RESID 89 (I): CB 39.108 39.108 38.430 0.678 RESID 89 (I): H 8.854 8.854 8.824 0.030 RESID 90 (Q): N 124.381 124.381 125.281 -0.900 RESID 90 (Q): HA 4.747 4.747 4.662 0.085 RESID 90 (Q): CA 54.322 54.322 54.597 -0.275 RESID 90 (Q): CB 33.776 33.776 32.709 1.067 RESID 90 (Q): H 9.485 9.485 8.733 0.752 RESID 91 (F): N 121.091 121.091 120.422 0.669 RESID 91 (F): HA 4.645 4.645 4.152 0.493 RESID 91 (F): CA 57.696 57.696 59.356 -1.660 RESID 91 (F): CB 39.457 39.457 39.976 -0.519 RESID 91 (F): H 8.680 8.680 8.675 0.005 RESID 94 (G): CA 45.240 45.240 45.605 -0.365 RESID 95 (S): N 114.823 114.823 118.076 -3.253 RESID 95 (S): HA 4.018 4.018 4.780 -0.762 RESID 95 (S): CA 57.341 57.341 57.844 -0.503 RESID 95 (S): CB 64.102 64.102 65.538 -1.436 RESID 95 (S): H 8.048 8.048 8.613 -0.565 RESID 98 (A): HA 4.525 4.525 3.857 0.668 RESID 98 (A): CA 50.298 50.298 50.844 -0.546 RESID 98 (A): CB 18.359 18.359 16.918 1.441 RESID 99 (P): HA 4.407 4.407 4.469 -0.062 RESID 99 (P): CA 63.189 63.189 62.721 0.468 RESID 99 (P): CB 32.066 32.066 32.048 0.018 RESID 100 (Q): N 121.060 121.060 119.453 1.607 RESID 100 (Q): HA 4.342 4.342 4.366 -0.024 RESID 100 (Q): CA 55.418 55.418 55.676 -0.258 RESID 100 (Q): CB 29.837 29.837 29.850 -0.013 RESID 100 (Q): H 8.551 8.551 8.768 -0.217 N HA C CA CB H RESID 4 (F): 0.861 0.243 ----- -1.024 -0.285 0.506 RESID 5 (E): 3.452 -0.095 ----- 1.047 0.127 -0.312 RESID 6 (L): 0.656 -0.340 ----- 3.010 -1.528 0.723 RESID 7 (R): 0.369 -0.051 ----- 1.472 -0.229 -0.240 RESID 9 (Q): ----- -0.442 ----- 2.807 -0.218 ----- RESID 10 (Q): 2.654 -0.104 ----- 0.690 0.221 -0.359 RESID 11 (A): 3.334 -0.181 ----- 2.368 -1.484 0.750 RESID 12 (L): 0.784 -0.068 ----- 1.012 -0.162 0.010 RESID 13 (A): -1.948 -0.122 ----- 1.497 -0.910 -0.243 RESID 14 (E): -2.594 -0.250 ----- 1.493 3.074 -0.611 RESID 15 (A): 2.620 -0.213 ----- 3.425 -3.211 0.702 RESID 16 (D): -0.356 0.206 ----- 0.666 -1.230 -0.179 RESID 17 (R): ----- 0.133 ----- 0.580 0.878 ----- RESID 18 (T): 4.096 1.153 ----- 0.229 -0.416 0.275 RESID 19 (L): -3.317 0.192 ----- -0.829 2.115 -0.007 RESID 20 (F): -4.776 1.204 ----- -1.675 1.072 0.227 RESID 21 (V): 0.958 -0.445 ----- -0.312 -1.650 0.699 RESID 22 (G): 1.481 ----- ----- -0.319 ----- -0.208 RESID 23 (N): 0.570 0.065 ----- -0.739 0.894 0.482 RESID 24 (L): -4.804 -0.095 ----- -1.522 0.374 -0.265 RESID 25 (E): 5.718 -0.062 ----- 0.213 -1.127 0.250 RESID 26 (T): 2.412 -0.206 ----- 0.090 -0.090 -0.469 RESID 27 (K): -3.269 -0.751 ----- 2.845 -1.260 -0.006 RESID 28 (V): -3.097 -0.155 ----- 1.864 -1.155 0.201 RESID 29 (T): 1.168 0.004 ----- -1.890 1.261 -0.951 RESID 30 (E): -0.393 -0.251 ----- -0.553 -0.053 0.379 RESID 31 (E): -0.109 -0.106 ----- 1.699 -0.876 0.028 RESID 32 (L): 1.051 0.200 ----- 0.828 0.611 0.346 RESID 33 (L): -3.502 0.355 ----- -0.910 1.001 -0.562 RESID 34 (F): 2.273 -0.332 ----- 0.331 0.111 0.011 RESID 35 (E): -1.355 0.086 ----- 0.117 0.464 0.069 RESID 36 (L): -0.426 0.184 ----- 0.688 1.124 0.791 RESID 37 (F): 0.025 -0.389 ----- 2.941 -1.064 0.705 RESID 38 (H): ----- ----- ----- ----- -1.575 ----- RESID 39 (Q): -1.978 0.080 ----- 0.264 1.645 -0.649 RESID 40 (A): -0.222 -0.035 ----- -0.206 0.828 0.190 RESID 41 (G): 2.654 ----- ----- -0.289 ----- 0.379 RESID 43 (V): ----- -0.217 ----- 0.122 1.916 ----- RESID 44 (I): -4.911 -0.040 ----- -1.530 -0.362 0.144 RESID 45 (K): -0.396 -0.009 ----- -0.231 1.105 -0.157 RESID 46 (V): 1.432 -0.326 ----- 0.427 0.108 0.152 RESID 47 (K): -0.298 0.060 ----- -0.771 1.527 -0.533 RESID 48 (I): 0.930 0.268 ----- 1.210 1.009 0.830 RESID 49 (P): ----- -0.158 ----- 0.381 0.596 ----- RESID 50 (K): -1.564 0.543 ----- -1.841 0.774 0.196 RESID 51 (D): -4.453 0.144 ----- -2.752 -0.817 0.086 RESID 52 (K): -4.181 0.034 ----- 0.037 -0.259 -0.122 RESID 53 (D): 1.080 0.165 ----- 0.857 0.592 0.063 RESID 54 (G): 1.311 ----- ----- -0.028 ----- 0.612 RESID 55 (K): 4.748 -0.053 ----- 1.037 -2.457 0.648 RESID 56 (P): ----- 0.044 ----- -0.056 0.773 ----- RESID 57 (K): 5.439 0.292 ----- -1.828 1.715 0.106 RESID 58 (Q): 2.835 0.359 ----- -1.008 0.079 -0.589 RESID 59 (F): 0.609 -0.210 ----- -1.022 0.021 -0.845 RESID 60 (A): -4.048 0.551 ----- -2.568 3.414 -0.087 RESID 61 (F): -0.405 -0.000 ----- -0.678 -2.371 -0.156 RESID 62 (V): 3.868 -0.435 ----- 0.055 -0.901 0.264 RESID 63 (N): 2.497 0.230 ----- -0.485 -0.224 -0.359 RESID 64 (F): 7.003 ----- ----- ----- ----- 0.893 RESID 71 (P): ----- -0.030 ----- 3.457 ----- ----- RESID 72 (Y): -5.783 0.197 ----- 0.529 -0.187 -1.989 RESID 73 (A): -1.405 -0.090 ----- 0.266 1.143 0.094 RESID 74 (M): -0.801 -0.157 ----- 1.247 0.012 -0.142 RESID 75 (N): -0.181 -0.221 ----- 1.705 -1.017 -0.051 RESID 76 (L): -2.048 0.279 ----- -0.514 2.738 0.546 RESID 77 (L): ----- 0.219 ----- -0.576 1.829 ----- RESID 78 (N): -1.758 -0.045 ----- 1.428 0.607 -0.825 RESID 79 (G): 5.825 ----- ----- 0.910 ----- 0.040 RESID 80 (I): 4.542 -0.596 ----- 1.620 -3.066 0.151 RESID 81 (K): -0.438 -0.178 ----- -0.155 0.338 0.291 RESID 82 (L): 3.187 ----- ----- ----- ----- -0.591 RESID 83 (Y): ----- -0.450 ----- 1.004 -3.317 ----- RESID 84 (G): -5.052 ----- ----- 0.453 ----- 0.509 RESID 85 (R): 0.421 0.306 ----- -0.304 1.893 -0.382 RESID 86 (P): ----- 0.186 ----- -0.357 -0.620 ----- RESID 87 (I): -2.575 0.775 ----- 1.032 1.463 0.426 RESID 88 (K): -6.311 0.218 ----- 0.472 0.260 -0.749 RESID 89 (I): 0.104 0.618 ----- -0.509 0.678 0.030 RESID 90 (Q): -0.900 0.085 ----- -0.275 1.067 0.752 RESID 91 (F): 0.669 0.493 ----- -1.660 -0.519 0.005 RESID 94 (G): ----- ----- ----- -0.365 ----- ----- RESID 95 (S): -3.253 -0.762 ----- -0.503 -1.436 -0.565 RESID 98 (A): ----- 0.668 ----- -0.546 1.441 ----- RESID 99 (P): ----- -0.062 ----- 0.468 0.018 ----- RESID 100 (Q): 1.607 -0.024 ----- -0.258 -0.013 -0.217 DATA CS_STAT_INFO N RMS: 2.959 ppm Count: 72 Average Difference: -0.032 +/- 2.980 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 89 Average Difference: -0.024 +/- 0.369 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: 1.304 ppm Count: 83 Average Difference: -0.240 +/- 1.290 ppm DATA CS_STAT_INFO CB RMS: 1.351 ppm Count: 77 Average Difference: -0.110 +/- 1.356 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 72 Average Difference: -0.016 +/- 0.511 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.204 4.204 4.167 0.037 RESID 3 (E): CA 57.868 57.868 57.023 0.845 RESID 3 (E): CB 29.724 29.724 29.389 0.335 RESID 4 (F): N 119.740 119.740 119.811 -0.071 RESID 4 (F): HA 4.424 4.424 4.629 -0.205 RESID 4 (F): CA 59.181 59.181 59.072 0.109 RESID 4 (F): CB 39.244 39.244 39.820 -0.576 RESID 4 (F): H 8.308 8.308 8.281 0.027 RESID 5 (E): N 121.100 121.100 120.978 0.122 RESID 5 (E): HA 4.143 4.143 4.245 -0.102 RESID 5 (E): CA 57.557 57.557 55.699 1.858 RESID 5 (E): CB 29.709 29.709 28.555 1.153 RESID 5 (E): H 8.106 8.106 8.599 -0.493 RESID 6 (L): N 122.001 122.001 121.263 0.738 RESID 6 (L): HA 4.188 4.188 4.353 -0.165 RESID 6 (L): CA 56.559 56.559 54.006 2.553 RESID 6 (L): CB 41.866 41.866 42.727 -0.861 RESID 6 (L): H 8.143 8.143 7.143 1.000 RESID 7 (R): N 120.759 120.759 120.143 0.616 RESID 7 (R): HA 4.195 4.195 4.214 -0.019 RESID 7 (R): CA 57.442 57.442 56.510 0.932 RESID 7 (R): CB 30.154 30.154 30.417 -0.263 RESID 7 (R): H 8.205 8.205 8.273 -0.068 RESID 9 (Q): HA 4.099 4.099 4.456 -0.357 RESID 9 (Q): CA 57.781 57.781 57.065 0.716 RESID 9 (Q): CB 30.151 30.151 29.542 0.609 RESID 10 (Q): N 120.456 120.456 118.570 1.886 RESID 10 (Q): HA 4.163 4.163 4.277 -0.114 RESID 10 (Q): CA 57.276 57.276 55.910 1.366 RESID 10 (Q): CB 28.838 28.838 28.976 -0.138 RESID 10 (Q): H 8.300 8.300 8.185 0.115 RESID 11 (A): N 123.706 123.706 121.072 2.634 RESID 11 (A): HA 4.223 4.223 4.550 -0.327 RESID 11 (A): CA 53.647 53.647 51.271 2.376 RESID 11 (A): CB 18.506 18.506 21.081 -2.575 RESID 11 (A): H 8.164 8.164 7.334 0.830 RESID 12 (L): N 120.921 120.921 119.521 1.400 RESID 12 (L): HA 4.194 4.194 4.303 -0.109 RESID 12 (L): CA 56.397 56.397 55.043 1.354 RESID 12 (L): CB 41.917 41.917 41.920 -0.003 RESID 12 (L): H 8.106 8.106 8.515 -0.409 RESID 13 (A): N 122.753 122.753 125.239 -2.486 RESID 13 (A): HA 4.241 4.241 3.977 0.264 RESID 13 (A): CA 53.807 53.807 53.734 0.073 RESID 13 (A): CB 18.459 18.459 18.878 -0.419 RESID 13 (A): H 8.082 8.082 8.483 -0.401 RESID 14 (E): N 117.322 117.322 116.403 0.919 RESID 14 (E): HA 4.145 4.145 3.963 0.182 RESID 14 (E): CA 57.792 57.792 56.501 1.291 RESID 14 (E): CB 33.094 33.094 27.883 5.211 RESID 14 (E): H 8.061 8.061 8.609 -0.548 RESID 15 (A): N 124.763 124.763 121.287 3.476 RESID 15 (A): HA 4.124 4.124 4.368 -0.244 RESID 15 (A): CA 54.878 54.878 52.227 2.651 RESID 15 (A): CB 18.338 18.338 20.044 -1.706 RESID 15 (A): H 8.187 8.187 7.808 0.379 RESID 16 (D): N 116.873 116.873 122.003 -5.130 RESID 16 (D): HA 4.792 4.792 4.714 0.078 RESID 16 (D): CA 55.590 55.590 53.016 2.574 RESID 16 (D): CB 40.570 40.570 42.187 -1.617 RESID 16 (D): H 8.265 8.265 8.327 -0.062 RESID 17 (R): HA 4.622 4.622 4.480 0.142 RESID 17 (R): CA 56.102 56.102 56.461 -0.359 RESID 17 (R): CB 31.110 31.110 30.133 0.977 RESID 18 (T): N 116.427 116.427 115.810 0.617 RESID 18 (T): HA 5.705 5.705 5.206 0.499 RESID 18 (T): CA 61.803 61.803 62.268 -0.465 RESID 18 (T): CB 71.287 71.287 70.827 0.460 RESID 18 (T): H 7.746 7.746 7.963 -0.217 RESID 19 (L): N 123.139 123.139 125.858 -2.719 RESID 19 (L): HA 5.032 5.032 4.863 0.169 RESID 19 (L): CA 53.216 53.216 53.742 -0.527 RESID 19 (L): CB 45.957 45.957 45.350 0.607 RESID 19 (L): H 9.115 9.115 9.221 -0.106 RESID 20 (F): N 123.458 123.458 128.575 -5.117 RESID 20 (F): HA 5.003 5.003 4.311 0.692 RESID 20 (F): CA 56.576 56.576 57.850 -1.274 RESID 20 (F): CB 41.207 41.207 40.653 0.554 RESID 20 (F): H 8.698 8.698 8.424 0.274 RESID 21 (V): N 127.543 127.543 126.057 1.486 RESID 21 (V): HA 4.477 4.477 4.834 -0.357 RESID 21 (V): CA 60.751 60.751 60.809 -0.058 RESID 21 (V): CB 33.228 33.228 35.534 -2.306 RESID 21 (V): H 8.747 8.747 7.358 1.389 RESID 22 (G): N 112.849 112.849 111.054 1.795 RESID 22 (G): CA 43.109 43.109 43.686 -0.577 RESID 22 (G): H 9.050 9.050 9.104 -0.054 RESID 23 (N): N 116.374 116.374 115.516 0.858 RESID 23 (N): HA 4.443 4.443 4.397 0.046 RESID 23 (N): CA 53.356 53.356 54.003 -0.647 RESID 23 (N): CB 38.951 38.951 38.103 0.848 RESID 23 (N): H 8.775 8.775 8.277 0.498 RESID 24 (L): N 113.779 113.779 119.186 -5.407 RESID 24 (L): HA 4.165 4.165 4.281 -0.116 RESID 24 (L): CA 53.988 53.988 55.059 -1.071 RESID 24 (L): CB 42.470 42.470 41.869 0.601 RESID 24 (L): H 7.484 7.484 7.758 -0.274 RESID 25 (E): N 125.494 125.494 121.846 3.648 RESID 25 (E): HA 4.237 4.237 4.263 -0.026 RESID 25 (E): CA 56.922 56.922 57.202 -0.280 RESID 25 (E): CB 30.184 30.184 31.091 -0.907 RESID 25 (E): H 8.614 8.614 8.860 -0.246 RESID 26 (T): N 117.323 117.323 113.404 3.919 RESID 26 (T): HA 3.929 3.929 4.138 -0.209 RESID 26 (T): CA 65.338 65.338 64.651 0.687 RESID 26 (T): CB 68.869 68.869 68.774 0.095 RESID 26 (T): H 8.446 8.446 8.724 -0.278 RESID 27 (K): N 116.583 116.583 120.225 -3.642 RESID 27 (K): HA 3.969 3.969 4.622 -0.653 RESID 27 (K): CA 57.154 57.154 54.665 2.489 RESID 27 (K): CB 31.640 31.640 32.435 -0.795 RESID 27 (K): H 7.815 7.815 7.845 -0.030 RESID 28 (V): N 119.890 119.890 121.845 -1.955 RESID 28 (V): HA 3.688 3.688 3.790 -0.102 RESID 28 (V): CA 65.494 65.494 63.429 2.065 RESID 28 (V): CB 31.235 31.235 32.581 -1.346 RESID 28 (V): H 7.729 7.729 7.662 0.067 RESID 29 (T): N 115.174 115.174 115.083 0.091 RESID 29 (T): HA 4.710 4.710 4.683 0.027 RESID 29 (T): CA 58.801 58.801 60.310 -1.509 RESID 29 (T): CB 72.384 72.384 71.513 0.871 RESID 29 (T): H 6.839 6.839 7.798 -0.959 RESID 30 (E): N 120.999 120.999 120.885 0.114 RESID 30 (E): HA 3.649 3.649 3.957 -0.308 RESID 30 (E): CA 60.107 60.107 60.136 -0.029 RESID 30 (E): CB 29.268 29.268 29.348 -0.080 RESID 30 (E): H 9.362 9.362 8.968 0.394 RESID 31 (E): N 117.782 117.782 118.245 -0.463 RESID 31 (E): HA 4.057 4.057 4.179 -0.122 RESID 31 (E): CA 60.557 60.557 58.785 1.772 RESID 31 (E): CB 28.222 28.222 29.194 -0.972 RESID 31 (E): H 8.855 8.855 8.681 0.174 RESID 32 (L): N 122.456 122.456 121.620 0.836 RESID 32 (L): HA 4.294 4.294 4.214 0.080 RESID 32 (L): CA 58.180 58.180 56.972 1.208 RESID 32 (L): CB 42.307 42.307 42.042 0.265 RESID 32 (L): H 7.873 7.873 7.295 0.578 RESID 33 (L): N 116.678 116.678 119.830 -3.152 RESID 33 (L): HA 4.143 4.143 3.791 0.352 RESID 33 (L): CA 57.557 57.557 58.107 -0.550 RESID 33 (L): CB 42.668 42.668 41.752 0.916 RESID 33 (L): H 7.705 7.705 7.998 -0.293 RESID 34 (F): N 121.458 121.458 119.846 1.612 RESID 34 (F): HA 3.787 3.787 4.186 -0.399 RESID 34 (F): CA 62.606 62.606 61.919 0.687 RESID 34 (F): CB 39.466 39.466 39.566 -0.100 RESID 34 (F): H 9.047 9.047 8.486 0.561 RESID 35 (E): N 117.448 117.448 118.012 -0.564 RESID 35 (E): HA 4.081 4.081 3.981 0.100 RESID 35 (E): CA 59.195 59.195 58.507 0.688 RESID 35 (E): CB 29.744 29.744 29.588 0.156 RESID 35 (E): H 7.937 7.937 7.802 0.135 RESID 36 (L): N 119.947 119.947 121.311 -1.364 RESID 36 (L): HA 4.144 4.144 4.004 0.140 RESID 36 (L): CA 57.880 57.880 57.041 0.839 RESID 36 (L): CB 43.212 43.212 42.251 0.961 RESID 36 (L): H 8.247 8.247 7.243 1.004 RESID 37 (F): N 114.426 114.426 113.564 0.862 RESID 37 (F): HA 4.032 4.032 4.633 -0.601 RESID 37 (F): CA 62.338 62.338 56.758 5.580 RESID 37 (F): CB 37.658 37.658 37.809 -0.151 RESID 37 (F): H 8.854 8.854 8.134 0.720 RESID 38 (H): CB 28.380 28.380 30.292 -1.912 RESID 39 (Q): N 116.348 116.348 116.771 -0.423 RESID 39 (Q): HA 4.087 4.087 4.323 -0.236 RESID 39 (Q): CA 58.184 58.184 55.718 2.466 RESID 39 (Q): CB 29.694 29.694 29.245 0.449 RESID 39 (Q): H 7.461 7.461 8.506 -1.045 RESID 40 (A): N 118.672 118.672 123.080 -4.408 RESID 40 (A): HA 4.451 4.451 4.505 -0.054 RESID 40 (A): CA 51.865 51.865 51.409 0.456 RESID 40 (A): CB 20.137 20.137 18.252 1.885 RESID 40 (A): H 8.045 8.045 7.346 0.699 RESID 41 (G): N 108.455 108.455 106.878 1.577 RESID 41 (G): CA 44.335 44.335 44.274 0.061 RESID 41 (G): H 7.644 7.644 7.160 0.484 RESID 43 (V): HA 3.826 3.826 4.456 -0.630 RESID 43 (V): CA 61.767 61.767 61.599 0.168 RESID 43 (V): CB 34.452 34.452 31.720 2.732 RESID 44 (I): N 124.415 124.415 129.865 -5.450 RESID 44 (I): HA 4.165 4.165 3.930 0.235 RESID 44 (I): CA 61.615 61.615 63.783 -2.168 RESID 44 (I): CB 37.807 37.807 38.319 -0.512 RESID 44 (I): H 8.882 8.882 8.863 0.019 RESID 45 (K): N 116.560 116.560 114.813 1.747 RESID 45 (K): HA 4.675 4.675 4.661 0.014 RESID 45 (K): CA 55.730 55.730 55.220 0.510 RESID 45 (K): CB 35.879 35.879 34.623 1.256 RESID 45 (K): H 7.466 7.466 7.558 -0.092 RESID 46 (V): N 122.821 122.821 119.597 3.224 RESID 46 (V): HA 4.728 4.728 5.005 -0.277 RESID 46 (V): CA 61.005 61.005 60.406 0.599 RESID 46 (V): CB 34.728 34.728 35.084 -0.356 RESID 46 (V): H 8.662 8.662 8.404 0.258 RESID 47 (K): N 125.397 125.397 123.805 1.592 RESID 47 (K): HA 4.893 4.893 4.907 -0.014 RESID 47 (K): CA 53.717 53.717 54.834 -1.117 RESID 47 (K): CB 36.707 36.707 35.653 1.054 RESID 47 (K): H 8.641 8.641 9.055 -0.414 RESID 48 (I): N 129.131 129.131 127.832 1.299 RESID 48 (I): HA 4.812 4.812 4.624 0.188 RESID 48 (I): CA 58.595 58.595 57.265 1.330 RESID 48 (I): CB 39.278 39.278 38.696 0.582 RESID 48 (I): H 9.727 9.727 9.233 0.494 RESID 49 (P): HA 4.376 4.376 4.651 -0.275 RESID 49 (P): CA 62.653 62.653 62.191 0.463 RESID 49 (P): CB 33.096 33.096 32.784 0.312 RESID 50 (K): N 117.247 117.247 118.819 -1.572 RESID 50 (K): HA 4.920 4.920 4.398 0.522 RESID 50 (K): CA 53.878 53.878 55.736 -1.857 RESID 50 (K): CB 36.073 36.073 35.452 0.621 RESID 50 (K): H 8.290 8.290 8.116 0.174 RESID 51 (D): N 121.090 121.090 124.830 -3.740 RESID 51 (D): HA 4.642 4.642 4.525 0.117 RESID 51 (D): CA 52.265 52.265 54.905 -2.640 RESID 51 (D): CB 41.700 41.700 42.684 -0.984 RESID 51 (D): H 8.867 8.867 8.648 0.219 RESID 52 (K): N 118.114 118.114 122.216 -4.102 RESID 52 (K): HA 4.137 4.137 4.100 0.037 RESID 52 (K): CA 58.561 58.561 58.625 -0.064 RESID 52 (K): CB 31.724 31.724 32.070 -0.346 RESID 52 (K): H 8.571 8.571 8.702 -0.131 RESID 53 (D): N 118.925 118.925 118.076 0.849 RESID 53 (D): HA 4.822 4.822 4.719 0.103 RESID 53 (D): CA 54.070 54.070 53.072 0.998 RESID 53 (D): CB 41.632 41.632 40.774 0.858 RESID 53 (D): H 8.201 8.201 7.989 0.212 RESID 54 (G): N 108.767 108.767 107.558 1.209 RESID 54 (G): CA 45.294 45.294 45.383 -0.089 RESID 54 (G): H 8.292 8.292 7.726 0.566 RESID 55 (K): N 123.673 123.673 118.943 4.730 RESID 55 (K): HA 4.664 4.664 4.748 -0.084 RESID 55 (K): CA 53.737 53.737 52.888 0.849 RESID 55 (K): CB 31.779 31.779 34.601 -2.822 RESID 55 (K): H 8.379 8.379 7.761 0.618 RESID 56 (P): HA 4.523 4.523 4.576 -0.053 RESID 56 (P): CA 63.238 63.238 63.092 0.146 RESID 56 (P): CB 32.665 32.665 32.039 0.626 RESID 57 (K): N 121.544 121.544 116.426 5.118 RESID 57 (K): HA 4.263 4.263 3.941 0.322 RESID 57 (K): CA 55.289 55.289 57.062 -1.773 RESID 57 (K): CB 32.036 32.036 30.252 1.784 RESID 57 (K): H 8.285 8.285 8.160 0.125 RESID 58 (Q): N 115.383 115.383 112.416 2.967 RESID 58 (Q): HA 4.346 4.346 4.125 0.221 RESID 58 (Q): CA 56.030 56.030 57.027 -0.997 RESID 58 (Q): CB 27.422 27.422 27.081 0.341 RESID 58 (Q): H 8.023 8.023 8.528 -0.505 RESID 59 (F): N 114.807 114.807 114.461 0.346 RESID 59 (F): HA 5.138 5.138 5.117 0.021 RESID 59 (F): CA 54.994 54.994 56.095 -1.101 RESID 59 (F): CB 42.199 42.199 41.974 0.225 RESID 59 (F): H 7.020 7.020 7.932 -0.912 RESID 60 (A): N 116.568 116.568 122.125 -5.557 RESID 60 (A): HA 5.037 5.037 4.737 0.300 RESID 60 (A): CA 49.032 49.032 51.198 -2.166 RESID 60 (A): CB 25.505 25.505 22.333 3.172 RESID 60 (A): H 8.651 8.651 8.596 0.055 RESID 61 (F): N 115.303 115.303 115.527 -0.224 RESID 61 (F): HA 5.556 5.556 5.493 0.063 RESID 61 (F): CA 55.844 55.844 56.522 -0.678 RESID 61 (F): CB 41.864 41.864 44.480 -2.616 RESID 61 (F): H 8.693 8.693 8.827 -0.134 RESID 62 (V): N 123.431 123.431 117.682 5.749 RESID 62 (V): HA 4.214 4.214 4.699 -0.485 RESID 62 (V): CA 61.261 61.261 60.830 0.431 RESID 62 (V): CB 34.004 34.004 36.011 -2.007 RESID 62 (V): H 8.919 8.919 8.566 0.353 RESID 63 (N): N 124.921 124.921 122.733 2.188 RESID 63 (N): HA 5.405 5.405 5.705 -0.300 RESID 63 (N): CA 51.879 51.879 52.305 -0.426 RESID 63 (N): CB 41.433 41.433 42.369 -0.936 RESID 63 (N): H 8.739 8.739 8.926 -0.187 RESID 64 (F): N 124.871 124.871 127.286 -2.415 RESID 64 (F): H 9.366 9.366 9.326 0.040 RESID 71 (P): HA 4.337 4.337 4.354 -0.017 RESID 71 (P): CA 65.335 65.335 61.817 3.518 RESID 72 (Y): N 117.100 117.100 127.230 -10.130 RESID 72 (Y): HA 4.417 4.417 3.915 0.502 RESID 72 (Y): CA 60.059 60.059 62.191 -2.132 RESID 72 (Y): CB 38.417 38.417 38.552 -0.135 RESID 72 (Y): H 6.552 6.552 7.708 -1.156 RESID 73 (A): N 120.670 120.670 121.414 -0.744 RESID 73 (A): HA 3.689 3.689 4.028 -0.339 RESID 73 (A): CA 55.419 55.419 54.813 0.606 RESID 73 (A): CB 19.298 19.298 18.070 1.228 RESID 73 (A): H 8.655 8.655 8.622 0.033 RESID 74 (M): N 114.988 114.988 116.360 -1.372 RESID 74 (M): HA 3.976 3.976 4.229 -0.253 RESID 74 (M): CA 59.048 59.048 57.998 1.050 RESID 74 (M): CB 31.881 31.881 32.596 -0.715 RESID 74 (M): H 7.871 7.871 7.827 0.044 RESID 75 (N): N 115.658 115.658 117.731 -2.073 RESID 75 (N): HA 4.461 4.461 4.585 -0.124 RESID 75 (N): CA 55.695 55.695 55.098 0.597 RESID 75 (N): CB 38.867 38.867 39.245 -0.378 RESID 75 (N): H 7.672 7.672 7.708 -0.036 RESID 76 (L): N 119.070 119.070 119.838 -0.768 RESID 76 (L): HA 4.093 4.093 4.107 -0.014 RESID 76 (L): CA 57.186 57.186 57.652 -0.466 RESID 76 (L): CB 44.334 44.334 42.724 1.610 RESID 76 (L): H 8.314 8.314 7.800 0.514 RESID 77 (L): HA 4.460 4.460 4.352 0.108 RESID 77 (L): CA 54.368 54.368 54.590 -0.222 RESID 77 (L): CB 43.182 43.182 43.113 0.069 RESID 78 (N): N 117.194 117.194 118.642 -1.448 RESID 78 (N): HA 4.344 4.344 4.467 -0.123 RESID 78 (N): CA 55.572 55.572 54.397 1.175 RESID 78 (N): CB 37.867 37.867 37.322 0.545 RESID 78 (N): H 7.365 7.365 8.223 -0.858 RESID 79 (G): N 113.761 113.761 108.726 5.035 RESID 79 (G): CA 45.708 45.708 44.768 0.940 RESID 79 (G): H 7.984 7.984 8.437 -0.453 RESID 80 (I): N 120.929 120.929 116.047 4.882 RESID 80 (I): HA 4.014 4.014 4.650 -0.636 RESID 80 (I): CA 61.916 61.916 59.970 1.946 RESID 80 (I): CB 37.786 37.786 40.958 -3.172 RESID 80 (I): H 7.608 7.608 7.266 0.342 RESID 81 (K): N 123.780 123.780 123.354 0.426 RESID 81 (K): HA 4.373 4.373 4.540 -0.167 RESID 81 (K): CA 56.191 56.191 56.250 -0.059 RESID 81 (K): CB 33.566 33.566 33.245 0.322 RESID 81 (K): H 8.403 8.403 8.072 0.331 RESID 82 (L): N 123.379 123.379 120.817 2.562 RESID 82 (L): H 8.005 8.005 8.490 -0.485 RESID 83 (Y): HA 4.017 4.017 4.584 -0.567 RESID 83 (Y): CA 59.067 59.067 57.469 1.598 RESID 83 (Y): CB 35.388 35.388 38.388 -3.000 RESID 84 (G): N 101.910 101.910 106.974 -5.064 RESID 84 (G): CA 45.257 45.257 45.184 0.073 RESID 84 (G): H 8.529 8.529 8.037 0.492 RESID 85 (R): N 122.603 122.603 122.312 0.291 RESID 85 (R): HA 5.097 5.097 4.774 0.323 RESID 85 (R): CA 52.822 52.822 52.882 -0.060 RESID 85 (R): CB 33.098 33.098 30.791 2.307 RESID 85 (R): H 7.702 7.702 8.070 -0.368 RESID 86 (P): HA 4.574 4.574 4.291 0.283 RESID 86 (P): CA 61.715 61.715 62.368 -0.653 RESID 86 (P): CB 31.935 31.935 32.333 -0.398 RESID 87 (I): N 121.380 121.380 124.750 -3.370 RESID 87 (I): HA 4.604 4.604 3.811 0.793 RESID 87 (I): CA 62.152 62.152 61.203 0.949 RESID 87 (I): CB 38.662 38.662 37.136 1.526 RESID 87 (I): H 8.704 8.704 8.743 -0.039 RESID 88 (K): N 123.494 123.494 129.954 -6.460 RESID 88 (K): HA 4.953 4.953 4.762 0.191 RESID 88 (K): CA 54.448 54.448 54.069 0.379 RESID 88 (K): CB 34.341 34.341 33.654 0.687 RESID 88 (K): H 7.937 7.937 8.629 -0.692 RESID 89 (I): N 127.611 127.611 127.950 -0.339 RESID 89 (I): HA 5.085 5.085 4.410 0.675 RESID 89 (I): CA 60.925 60.925 61.642 -0.716 RESID 89 (I): CB 39.108 39.108 39.245 -0.137 RESID 89 (I): H 8.854 8.854 8.253 0.601 RESID 90 (Q): N 124.381 124.381 124.870 -0.489 RESID 90 (Q): HA 4.747 4.747 4.743 0.004 RESID 90 (Q): CA 54.322 54.322 54.533 -0.211 RESID 90 (Q): CB 33.776 33.776 33.555 0.221 RESID 90 (Q): H 9.485 9.485 9.050 0.435 RESID 91 (F): N 121.091 121.091 120.553 0.538 RESID 91 (F): HA 4.645 4.645 4.875 -0.230 RESID 91 (F): CA 57.696 57.696 58.366 -0.670 RESID 91 (F): CB 39.457 39.457 41.282 -1.825 RESID 91 (F): H 8.680 8.680 8.587 0.093 RESID 94 (G): CA 45.240 45.240 45.865 -0.625 RESID 95 (S): N 114.823 114.823 115.895 -1.072 RESID 95 (S): HA 4.018 4.018 4.914 -0.896 RESID 95 (S): CA 57.341 57.341 58.288 -0.946 RESID 95 (S): CB 64.102 64.102 64.007 0.095 RESID 95 (S): H 8.048 8.048 8.280 -0.232 RESID 98 (A): HA 4.525 4.525 4.741 -0.216 RESID 98 (A): CA 50.298 50.298 50.604 -0.306 RESID 98 (A): CB 18.359 18.359 19.548 -1.189 RESID 99 (P): HA 4.407 4.407 4.681 -0.274 RESID 99 (P): CA 63.189 63.189 62.892 0.297 RESID 99 (P): CB 32.066 32.066 33.316 -1.250 RESID 100 (Q): N 121.060 121.060 120.075 0.985 RESID 100 (Q): HA 4.342 4.342 4.247 0.095 RESID 100 (Q): CA 55.418 55.418 57.420 -2.002 RESID 100 (Q): CB 29.837 29.837 28.996 0.841 RESID 100 (Q): H 8.551 8.551 8.784 -0.233 N HA C CA CB H RESID 4 (F): -0.071 -0.205 ----- 0.109 -0.576 0.027 RESID 5 (E): 0.122 -0.102 ----- 1.858 1.153 -0.493 RESID 6 (L): 0.738 -0.165 ----- 2.553 -0.861 1.000 RESID 7 (R): 0.616 -0.019 ----- 0.932 -0.263 -0.068 RESID 9 (Q): ----- -0.357 ----- 0.716 0.609 ----- RESID 10 (Q): 1.886 -0.114 ----- 1.366 -0.138 0.115 RESID 11 (A): 2.634 -0.327 ----- 2.376 -2.575 0.830 RESID 12 (L): 1.400 -0.109 ----- 1.354 -0.003 -0.409 RESID 13 (A): -2.486 0.264 ----- 0.073 -0.419 -0.401 RESID 14 (E): 0.919 0.182 ----- 1.291 5.211 -0.548 RESID 15 (A): 3.476 -0.244 ----- 2.651 -1.706 0.379 RESID 16 (D): -5.130 0.078 ----- 2.574 -1.617 -0.062 RESID 17 (R): ----- 0.142 ----- -0.359 0.977 ----- RESID 18 (T): 0.617 0.499 ----- -0.465 0.460 -0.217 RESID 19 (L): -2.719 0.169 ----- -0.527 0.607 -0.106 RESID 20 (F): -5.117 0.692 ----- -1.274 0.554 0.274 RESID 21 (V): 1.486 -0.357 ----- -0.058 -2.306 1.389 RESID 22 (G): 1.795 ----- ----- -0.577 ----- -0.054 RESID 23 (N): 0.858 0.046 ----- -0.647 0.848 0.498 RESID 24 (L): -5.407 -0.116 ----- -1.071 0.601 -0.274 RESID 25 (E): 3.648 -0.026 ----- -0.280 -0.907 -0.246 RESID 26 (T): 3.919 -0.209 ----- 0.687 0.095 -0.278 RESID 27 (K): -3.642 -0.653 ----- 2.489 -0.795 -0.030 RESID 28 (V): -1.955 -0.102 ----- 2.065 -1.346 0.067 RESID 29 (T): 0.091 0.027 ----- -1.509 0.871 -0.959 RESID 30 (E): 0.114 -0.308 ----- -0.029 -0.080 0.394 RESID 31 (E): -0.463 -0.122 ----- 1.772 -0.972 0.174 RESID 32 (L): 0.836 0.080 ----- 1.208 0.265 0.578 RESID 33 (L): -3.152 0.352 ----- -0.550 0.916 -0.293 RESID 34 (F): 1.612 -0.399 ----- 0.687 -0.100 0.561 RESID 35 (E): -0.564 0.100 ----- 0.688 0.156 0.135 RESID 36 (L): -1.364 0.140 ----- 0.839 0.961 1.004 RESID 37 (F): 0.862 -0.601 ----- 5.580 -0.151 0.720 RESID 38 (H): ----- ----- ----- ----- -1.912 ----- RESID 39 (Q): -0.423 -0.236 ----- 2.466 0.449 -1.045 RESID 40 (A): -4.408 -0.054 ----- 0.456 1.885 0.699 RESID 41 (G): 1.577 ----- ----- 0.061 ----- 0.484 RESID 43 (V): ----- -0.630 ----- 0.168 2.732 ----- RESID 44 (I): -5.450 0.235 ----- -2.168 -0.512 0.019 RESID 45 (K): 1.747 0.014 ----- 0.510 1.256 -0.092 RESID 46 (V): 3.224 -0.277 ----- 0.599 -0.356 0.258 RESID 47 (K): 1.592 -0.014 ----- -1.117 1.054 -0.414 RESID 48 (I): 1.299 0.188 ----- 1.330 0.582 0.494 RESID 49 (P): ----- -0.275 ----- 0.463 0.312 ----- RESID 50 (K): -1.572 0.522 ----- -1.857 0.621 0.174 RESID 51 (D): -3.740 0.117 ----- -2.640 -0.984 0.219 RESID 52 (K): -4.102 0.037 ----- -0.064 -0.346 -0.131 RESID 53 (D): 0.849 0.103 ----- 0.998 0.858 0.212 RESID 54 (G): 1.209 ----- ----- -0.089 ----- 0.566 RESID 55 (K): 4.730 -0.084 ----- 0.849 -2.822 0.618 RESID 56 (P): ----- -0.053 ----- 0.146 0.626 ----- RESID 57 (K): 5.118 0.322 ----- -1.773 1.784 0.125 RESID 58 (Q): 2.967 0.221 ----- -0.997 0.341 -0.505 RESID 59 (F): 0.346 0.021 ----- -1.101 0.225 -0.912 RESID 60 (A): -5.557 0.300 ----- -2.166 3.172 0.055 RESID 61 (F): -0.224 0.063 ----- -0.678 -2.616 -0.134 RESID 62 (V): 5.749 -0.485 ----- 0.431 -2.007 0.353 RESID 63 (N): 2.188 -0.300 ----- -0.426 -0.936 -0.187 RESID 64 (F): -2.415 ----- ----- ----- ----- 0.040 RESID 71 (P): ----- -0.017 ----- 3.518 ----- ----- RESID 72 (Y): -10.130 0.502 ----- -2.132 -0.135 -1.156 RESID 73 (A): -0.744 -0.339 ----- 0.606 1.228 0.033 RESID 74 (M): -1.372 -0.253 ----- 1.050 -0.715 0.044 RESID 75 (N): -2.073 -0.124 ----- 0.597 -0.378 -0.036 RESID 76 (L): -0.768 -0.014 ----- -0.466 1.610 0.514 RESID 77 (L): ----- 0.108 ----- -0.222 0.069 ----- RESID 78 (N): -1.448 -0.123 ----- 1.175 0.545 -0.858 RESID 79 (G): 5.035 ----- ----- 0.940 ----- -0.453 RESID 80 (I): 4.882 -0.636 ----- 1.946 -3.172 0.342 RESID 81 (K): 0.426 -0.167 ----- -0.059 0.322 0.331 RESID 82 (L): 2.562 ----- ----- ----- ----- -0.485 RESID 83 (Y): ----- -0.567 ----- 1.598 -3.000 ----- RESID 84 (G): -5.064 ----- ----- 0.073 ----- 0.492 RESID 85 (R): 0.291 0.323 ----- -0.060 2.307 -0.368 RESID 86 (P): ----- 0.283 ----- -0.653 -0.398 ----- RESID 87 (I): -3.370 0.793 ----- 0.949 1.526 -0.039 RESID 88 (K): -6.460 0.191 ----- 0.379 0.687 -0.692 RESID 89 (I): -0.339 0.675 ----- -0.716 -0.137 0.601 RESID 90 (Q): -0.489 0.004 ----- -0.211 0.221 0.435 RESID 91 (F): 0.538 -0.230 ----- -0.670 -1.825 0.093 RESID 94 (G): ----- ----- ----- -0.625 ----- ----- RESID 95 (S): -1.072 -0.896 ----- -0.946 0.095 -0.232 RESID 98 (A): ----- -0.216 ----- -0.306 -1.189 ----- RESID 99 (P): ----- -0.274 ----- 0.297 -1.250 ----- RESID 100 (Q): 0.985 0.095 ----- -2.002 0.841 -0.233 DATA CS_STAT_INFO N RMS: 3.066 ppm Count: 72 Average Difference: 0.255 +/- 3.077 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 89 Average Difference: 0.021 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.411 ppm Count: 83 Average Difference: -0.299 +/- 1.388 ppm DATA CS_STAT_INFO CB RMS: 1.402 ppm Count: 77 Average Difference: -0.006 +/- 1.411 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 72 Average Difference: -0.041 +/- 0.496 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.204 4.204 4.735 -0.531 RESID 3 (E): CA 57.868 57.868 56.554 1.314 RESID 3 (E): CB 29.724 29.724 31.413 -1.689 RESID 4 (F): N 119.740 119.740 122.952 -3.212 RESID 4 (F): HA 4.424 4.424 4.720 -0.296 RESID 4 (F): CA 59.181 59.181 58.533 0.648 RESID 4 (F): CB 39.244 39.244 41.721 -2.477 RESID 4 (F): H 8.308 8.308 8.676 -0.368 RESID 5 (E): N 121.100 121.100 121.658 -0.558 RESID 5 (E): HA 4.143 4.143 4.322 -0.179 RESID 5 (E): CA 57.557 57.557 55.180 2.377 RESID 5 (E): CB 29.709 29.709 28.567 1.142 RESID 5 (E): H 8.106 8.106 8.646 -0.540 RESID 6 (L): N 122.001 122.001 122.131 -0.130 RESID 6 (L): HA 4.188 4.188 4.445 -0.257 RESID 6 (L): CA 56.559 56.559 53.880 2.679 RESID 6 (L): CB 41.866 41.866 43.601 -1.735 RESID 6 (L): H 8.143 8.143 7.303 0.840 RESID 7 (R): N 120.759 120.759 122.161 -1.402 RESID 7 (R): HA 4.195 4.195 4.306 -0.111 RESID 7 (R): CA 57.442 57.442 57.160 0.283 RESID 7 (R): CB 30.154 30.154 30.078 0.076 RESID 7 (R): H 8.205 8.205 8.546 -0.341 RESID 9 (Q): HA 4.099 4.099 4.504 -0.405 RESID 9 (Q): CA 57.781 57.781 54.546 3.235 RESID 9 (Q): CB 30.151 30.151 31.573 -1.422 RESID 10 (Q): N 120.456 120.456 118.524 1.932 RESID 10 (Q): HA 4.163 4.163 4.467 -0.304 RESID 10 (Q): CA 57.276 57.276 56.607 0.669 RESID 10 (Q): CB 28.838 28.838 29.772 -0.934 RESID 10 (Q): H 8.300 8.300 8.620 -0.320 RESID 11 (A): N 123.706 123.706 121.165 2.541 RESID 11 (A): HA 4.223 4.223 4.372 -0.149 RESID 11 (A): CA 53.647 53.647 51.423 2.224 RESID 11 (A): CB 18.506 18.506 19.525 -1.019 RESID 11 (A): H 8.164 8.164 7.426 0.738 RESID 12 (L): N 120.921 120.921 121.387 -0.466 RESID 12 (L): HA 4.194 4.194 4.182 0.012 RESID 12 (L): CA 56.397 56.397 54.986 1.411 RESID 12 (L): CB 41.917 41.917 42.065 -0.148 RESID 12 (L): H 8.106 8.106 7.980 0.126 RESID 13 (A): N 122.753 122.753 128.439 -5.686 RESID 13 (A): HA 4.241 4.241 4.641 -0.400 RESID 13 (A): CA 53.807 53.807 51.450 2.357 RESID 13 (A): CB 18.459 18.459 20.746 -2.287 RESID 13 (A): H 8.082 8.082 8.148 -0.066 RESID 14 (E): N 117.322 117.322 121.947 -4.625 RESID 14 (E): HA 4.145 4.145 4.485 -0.340 RESID 14 (E): CA 57.792 57.792 55.399 2.393 RESID 14 (E): CB 33.094 33.094 32.003 1.091 RESID 14 (E): H 8.061 8.061 8.382 -0.321 RESID 15 (A): N 124.763 124.763 126.603 -1.840 RESID 15 (A): HA 4.124 4.124 4.355 -0.231 RESID 15 (A): CA 54.878 54.878 52.600 2.277 RESID 15 (A): CB 18.338 18.338 19.631 -1.293 RESID 15 (A): H 8.187 8.187 8.481 -0.294 RESID 16 (D): N 116.873 116.873 122.782 -5.909 RESID 16 (D): HA 4.792 4.792 4.768 0.024 RESID 16 (D): CA 55.590 55.590 54.061 1.529 RESID 16 (D): CB 40.570 40.570 42.219 -1.649 RESID 16 (D): H 8.265 8.265 8.740 -0.475 RESID 17 (R): HA 4.622 4.622 3.874 0.748 RESID 17 (R): CA 56.102 56.102 58.187 -2.085 RESID 17 (R): CB 31.110 31.110 29.566 1.544 RESID 18 (T): N 116.427 116.427 109.124 7.303 RESID 18 (T): HA 5.705 5.705 4.605 1.100 RESID 18 (T): CA 61.803 61.803 60.833 0.970 RESID 18 (T): CB 71.287 71.287 71.467 -0.180 RESID 18 (T): H 7.746 7.746 7.314 0.432 RESID 19 (L): N 123.139 123.139 122.659 0.480 RESID 19 (L): HA 5.032 5.032 5.018 0.014 RESID 19 (L): CA 53.216 53.216 53.775 -0.559 RESID 19 (L): CB 45.957 45.957 45.740 0.217 RESID 19 (L): H 9.115 9.115 8.877 0.238 RESID 20 (F): N 123.458 123.458 128.199 -4.741 RESID 20 (F): HA 5.003 5.003 3.997 1.006 RESID 20 (F): CA 56.576 56.576 58.353 -1.777 RESID 20 (F): CB 41.207 41.207 40.238 0.969 RESID 20 (F): H 8.698 8.698 8.899 -0.201 RESID 21 (V): N 127.543 127.543 127.512 0.031 RESID 21 (V): HA 4.477 4.477 4.774 -0.297 RESID 21 (V): CA 60.751 60.751 61.334 -0.583 RESID 21 (V): CB 33.228 33.228 34.391 -1.163 RESID 21 (V): H 8.747 8.747 7.561 1.185 RESID 22 (G): N 112.849 112.849 112.827 0.022 RESID 22 (G): CA 43.109 43.109 43.042 0.067 RESID 22 (G): H 9.050 9.050 9.402 -0.352 RESID 23 (N): N 116.374 116.374 115.438 0.936 RESID 23 (N): HA 4.443 4.443 4.410 0.033 RESID 23 (N): CA 53.356 53.356 53.913 -0.557 RESID 23 (N): CB 38.951 38.951 37.913 1.038 RESID 23 (N): H 8.775 8.775 8.272 0.503 RESID 24 (L): N 113.779 113.779 118.878 -5.099 RESID 24 (L): HA 4.165 4.165 4.356 -0.191 RESID 24 (L): CA 53.988 53.988 54.962 -0.974 RESID 24 (L): CB 42.470 42.470 42.219 0.251 RESID 24 (L): H 7.484 7.484 7.820 -0.336 RESID 25 (E): N 125.494 125.494 120.680 4.814 RESID 25 (E): HA 4.237 4.237 4.313 -0.076 RESID 25 (E): CA 56.922 56.922 56.848 0.074 RESID 25 (E): CB 30.184 30.184 30.787 -0.603 RESID 25 (E): H 8.614 8.614 8.606 0.008 RESID 26 (T): N 117.323 117.323 114.907 2.416 RESID 26 (T): HA 3.929 3.929 4.170 -0.241 RESID 26 (T): CA 65.338 65.338 64.775 0.563 RESID 26 (T): CB 68.869 68.869 68.760 0.109 RESID 26 (T): H 8.446 8.446 8.781 -0.335 RESID 27 (K): N 116.583 116.583 119.816 -3.233 RESID 27 (K): HA 3.969 3.969 4.714 -0.745 RESID 27 (K): CA 57.154 57.154 55.027 2.127 RESID 27 (K): CB 31.640 31.640 33.332 -1.692 RESID 27 (K): H 7.815 7.815 8.113 -0.298 RESID 28 (V): N 119.890 119.890 122.079 -2.189 RESID 28 (V): HA 3.688 3.688 3.838 -0.150 RESID 28 (V): CA 65.494 65.494 63.135 2.359 RESID 28 (V): CB 31.235 31.235 32.592 -1.357 RESID 28 (V): H 7.729 7.729 7.302 0.427 RESID 29 (T): N 115.174 115.174 114.617 0.557 RESID 29 (T): HA 4.710 4.710 4.624 0.086 RESID 29 (T): CA 58.801 58.801 60.409 -1.608 RESID 29 (T): CB 72.384 72.384 71.171 1.213 RESID 29 (T): H 6.839 6.839 7.738 -0.899 RESID 30 (E): N 120.999 120.999 120.030 0.969 RESID 30 (E): HA 3.649 3.649 3.988 -0.339 RESID 30 (E): CA 60.107 60.107 60.071 0.036 RESID 30 (E): CB 29.268 29.268 29.442 -0.174 RESID 30 (E): H 9.362 9.362 8.925 0.437 RESID 31 (E): N 117.782 117.782 118.650 -0.868 RESID 31 (E): HA 4.057 4.057 4.233 -0.176 RESID 31 (E): CA 60.557 60.557 58.403 2.154 RESID 31 (E): CB 28.222 28.222 29.268 -1.046 RESID 31 (E): H 8.855 8.855 7.961 0.894 RESID 32 (L): N 122.456 122.456 120.705 1.751 RESID 32 (L): HA 4.294 4.294 4.257 0.037 RESID 32 (L): CA 58.180 58.180 56.549 1.631 RESID 32 (L): CB 42.307 42.307 42.017 0.290 RESID 32 (L): H 7.873 7.873 7.349 0.524 RESID 33 (L): N 116.678 116.678 117.437 -0.759 RESID 33 (L): HA 4.143 4.143 4.153 -0.010 RESID 33 (L): CA 57.557 57.557 57.497 0.060 RESID 33 (L): CB 42.668 42.668 42.445 0.223 RESID 33 (L): H 7.705 7.705 7.589 0.116 RESID 34 (F): N 121.458 121.458 120.208 1.250 RESID 34 (F): HA 3.787 3.787 4.209 -0.422 RESID 34 (F): CA 62.606 62.606 61.981 0.625 RESID 34 (F): CB 39.466 39.466 39.624 -0.158 RESID 34 (F): H 9.047 9.047 8.821 0.226 RESID 35 (E): N 117.448 117.448 117.738 -0.290 RESID 35 (E): HA 4.081 4.081 4.041 0.040 RESID 35 (E): CA 59.195 59.195 58.841 0.354 RESID 35 (E): CB 29.744 29.744 29.383 0.361 RESID 35 (E): H 7.937 7.937 8.108 -0.171 RESID 36 (L): N 119.947 119.947 119.317 0.630 RESID 36 (L): HA 4.144 4.144 4.552 -0.408 RESID 36 (L): CA 57.880 57.880 56.297 1.583 RESID 36 (L): CB 43.212 43.212 43.031 0.181 RESID 36 (L): H 8.247 8.247 7.295 0.952 RESID 37 (F): N 114.426 114.426 117.547 -3.121 RESID 37 (F): HA 4.032 4.032 4.352 -0.320 RESID 37 (F): CA 62.338 62.338 60.576 1.762 RESID 37 (F): CB 37.658 37.658 38.526 -0.868 RESID 37 (F): H 8.854 8.854 8.188 0.666 RESID 38 (H): CB 28.380 28.380 29.976 -1.596 RESID 39 (Q): N 116.348 116.348 116.142 0.206 RESID 39 (Q): HA 4.087 4.087 4.135 -0.048 RESID 39 (Q): CA 58.184 58.184 57.389 0.795 RESID 39 (Q): CB 29.694 29.694 28.783 0.911 RESID 39 (Q): H 7.461 7.461 7.810 -0.349 RESID 40 (A): N 118.672 118.672 118.630 0.042 RESID 40 (A): HA 4.451 4.451 4.535 -0.084 RESID 40 (A): CA 51.865 51.865 52.676 -0.811 RESID 40 (A): CB 20.137 20.137 20.235 -0.098 RESID 40 (A): H 8.045 8.045 7.485 0.560 RESID 41 (G): N 108.455 108.455 106.628 1.827 RESID 41 (G): CA 44.335 44.335 44.899 -0.564 RESID 41 (G): H 7.644 7.644 7.625 0.019 RESID 43 (V): HA 3.826 3.826 4.449 -0.623 RESID 43 (V): CA 61.767 61.767 60.822 0.945 RESID 43 (V): CB 34.452 34.452 33.055 1.397 RESID 44 (I): N 124.415 124.415 129.260 -4.845 RESID 44 (I): HA 4.165 4.165 3.933 0.232 RESID 44 (I): CA 61.615 61.615 63.954 -2.339 RESID 44 (I): CB 37.807 37.807 38.346 -0.539 RESID 44 (I): H 8.882 8.882 8.650 0.232 RESID 45 (K): N 116.560 116.560 115.740 0.820 RESID 45 (K): HA 4.675 4.675 4.711 -0.036 RESID 45 (K): CA 55.730 55.730 55.111 0.619 RESID 45 (K): CB 35.879 35.879 34.846 1.033 RESID 45 (K): H 7.466 7.466 7.498 -0.032 RESID 46 (V): N 122.821 122.821 120.067 2.754 RESID 46 (V): HA 4.728 4.728 4.701 0.027 RESID 46 (V): CA 61.005 61.005 60.997 0.008 RESID 46 (V): CB 34.728 34.728 34.772 -0.044 RESID 46 (V): H 8.662 8.662 8.474 0.188 RESID 47 (K): N 125.397 125.397 125.892 -0.495 RESID 47 (K): HA 4.893 4.893 4.976 -0.083 RESID 47 (K): CA 53.717 53.717 54.315 -0.598 RESID 47 (K): CB 36.707 36.707 35.528 1.179 RESID 47 (K): H 8.641 8.641 9.080 -0.439 RESID 48 (I): N 129.131 129.131 127.873 1.258 RESID 48 (I): HA 4.812 4.812 4.599 0.213 RESID 48 (I): CA 58.595 58.595 57.284 1.311 RESID 48 (I): CB 39.278 39.278 38.413 0.864 RESID 48 (I): H 9.727 9.727 8.344 1.383 RESID 49 (P): HA 4.376 4.376 4.598 -0.222 RESID 49 (P): CA 62.653 62.653 62.213 0.440 RESID 49 (P): CB 33.096 33.096 32.638 0.459 RESID 50 (K): N 117.247 117.247 118.073 -0.826 RESID 50 (K): HA 4.920 4.920 4.396 0.524 RESID 50 (K): CA 53.878 53.878 55.634 -1.756 RESID 50 (K): CB 36.073 36.073 35.488 0.585 RESID 50 (K): H 8.290 8.290 8.055 0.235 RESID 51 (D): N 121.090 121.090 125.338 -4.248 RESID 51 (D): HA 4.642 4.642 4.516 0.126 RESID 51 (D): CA 52.265 52.265 54.851 -2.586 RESID 51 (D): CB 41.700 41.700 42.609 -0.909 RESID 51 (D): H 8.867 8.867 8.529 0.338 RESID 52 (K): N 118.114 118.114 123.001 -4.887 RESID 52 (K): HA 4.137 4.137 4.070 0.067 RESID 52 (K): CA 58.561 58.561 58.598 -0.037 RESID 52 (K): CB 31.724 31.724 31.968 -0.244 RESID 52 (K): H 8.571 8.571 8.709 -0.138 RESID 53 (D): N 118.925 118.925 118.585 0.340 RESID 53 (D): HA 4.822 4.822 4.615 0.207 RESID 53 (D): CA 54.070 54.070 53.984 0.086 RESID 53 (D): CB 41.632 41.632 41.254 0.378 RESID 53 (D): H 8.201 8.201 8.246 -0.045 RESID 54 (G): N 108.767 108.767 106.991 1.776 RESID 54 (G): CA 45.294 45.294 45.149 0.145 RESID 54 (G): H 8.292 8.292 7.738 0.554 RESID 55 (K): N 123.673 123.673 119.061 4.612 RESID 55 (K): HA 4.664 4.664 4.717 -0.053 RESID 55 (K): CA 53.737 53.737 52.741 0.996 RESID 55 (K): CB 31.779 31.779 34.246 -2.467 RESID 55 (K): H 8.379 8.379 7.721 0.657 RESID 56 (P): HA 4.523 4.523 4.375 0.148 RESID 56 (P): CA 63.238 63.238 63.381 -0.143 RESID 56 (P): CB 32.665 32.665 31.550 1.115 RESID 57 (K): N 121.544 121.544 116.283 5.261 RESID 57 (K): HA 4.263 4.263 4.011 0.252 RESID 57 (K): CA 55.289 55.289 57.365 -2.076 RESID 57 (K): CB 32.036 32.036 30.397 1.639 RESID 57 (K): H 8.285 8.285 8.225 0.060 RESID 58 (Q): N 115.383 115.383 112.699 2.684 RESID 58 (Q): HA 4.346 4.346 4.117 0.229 RESID 58 (Q): CA 56.030 56.030 57.027 -0.997 RESID 58 (Q): CB 27.422 27.422 27.434 -0.012 RESID 58 (Q): H 8.023 8.023 8.578 -0.555 RESID 59 (F): N 114.807 114.807 114.790 0.017 RESID 59 (F): HA 5.138 5.138 5.273 -0.135 RESID 59 (F): CA 54.994 54.994 56.117 -1.123 RESID 59 (F): CB 42.199 42.199 41.966 0.233 RESID 59 (F): H 7.020 7.020 7.906 -0.886 RESID 60 (A): N 116.568 116.568 121.259 -4.691 RESID 60 (A): HA 5.037 5.037 4.667 0.370 RESID 60 (A): CA 49.032 49.032 51.564 -2.532 RESID 60 (A): CB 25.505 25.505 22.153 3.352 RESID 60 (A): H 8.651 8.651 8.804 -0.153 RESID 61 (F): N 115.303 115.303 115.542 -0.239 RESID 61 (F): HA 5.556 5.556 5.451 0.105 RESID 61 (F): CA 55.844 55.844 56.728 -0.884 RESID 61 (F): CB 41.864 41.864 44.476 -2.612 RESID 61 (F): H 8.693 8.693 8.608 0.085 RESID 62 (V): N 123.431 123.431 119.154 4.277 RESID 62 (V): HA 4.214 4.214 4.395 -0.181 RESID 62 (V): CA 61.261 61.261 60.634 0.627 RESID 62 (V): CB 34.004 34.004 34.705 -0.701 RESID 62 (V): H 8.919 8.919 8.832 0.087 RESID 63 (N): N 124.921 124.921 123.430 1.491 RESID 63 (N): HA 5.405 5.405 4.730 0.675 RESID 63 (N): CA 51.879 51.879 52.012 -0.133 RESID 63 (N): CB 41.433 41.433 41.032 0.401 RESID 63 (N): H 8.739 8.739 8.729 0.010 RESID 64 (F): N 124.871 124.871 122.276 2.595 RESID 64 (F): H 9.366 9.366 7.362 2.004 RESID 71 (P): HA 4.337 4.337 4.448 -0.111 RESID 71 (P): CA 65.335 65.335 62.312 3.023 RESID 72 (Y): N 117.100 117.100 128.521 -11.421 RESID 72 (Y): HA 4.417 4.417 4.014 0.403 RESID 72 (Y): CA 60.059 60.059 62.056 -1.996 RESID 72 (Y): CB 38.417 38.417 38.990 -0.573 RESID 72 (Y): H 6.552 6.552 9.458 -2.906 RESID 73 (A): N 120.670 120.670 121.775 -1.105 RESID 73 (A): HA 3.689 3.689 4.076 -0.387 RESID 73 (A): CA 55.419 55.419 54.269 1.150 RESID 73 (A): CB 19.298 19.298 18.314 0.984 RESID 73 (A): H 8.655 8.655 8.617 0.038 RESID 74 (M): N 114.988 114.988 118.491 -3.503 RESID 74 (M): HA 3.976 3.976 4.194 -0.218 RESID 74 (M): CA 59.048 59.048 57.882 1.166 RESID 74 (M): CB 31.881 31.881 32.661 -0.780 RESID 74 (M): H 7.871 7.871 8.023 -0.152 RESID 75 (N): N 115.658 115.658 117.066 -1.408 RESID 75 (N): HA 4.461 4.461 4.637 -0.176 RESID 75 (N): CA 55.695 55.695 54.650 1.045 RESID 75 (N): CB 38.867 38.867 39.675 -0.808 RESID 75 (N): H 7.672 7.672 7.585 0.087 RESID 76 (L): N 119.070 119.070 120.602 -1.532 RESID 76 (L): HA 4.093 4.093 4.103 -0.010 RESID 76 (L): CA 57.186 57.186 57.572 -0.385 RESID 76 (L): CB 44.334 44.334 42.285 2.049 RESID 76 (L): H 8.314 8.314 7.817 0.497 RESID 77 (L): HA 4.460 4.460 4.436 0.024 RESID 77 (L): CA 54.368 54.368 54.614 -0.246 RESID 77 (L): CB 43.182 43.182 41.823 1.359 RESID 78 (N): N 117.194 117.194 118.563 -1.369 RESID 78 (N): HA 4.344 4.344 4.447 -0.103 RESID 78 (N): CA 55.572 55.572 54.416 1.156 RESID 78 (N): CB 37.867 37.867 37.606 0.261 RESID 78 (N): H 7.365 7.365 8.165 -0.800 RESID 79 (G): N 113.761 113.761 107.354 6.407 RESID 79 (G): CA 45.708 45.708 44.688 1.020 RESID 79 (G): H 7.984 7.984 8.583 -0.599 RESID 80 (I): N 120.929 120.929 116.921 4.008 RESID 80 (I): HA 4.014 4.014 4.638 -0.624 RESID 80 (I): CA 61.916 61.916 59.788 2.128 RESID 80 (I): CB 37.786 37.786 40.749 -2.963 RESID 80 (I): H 7.608 7.608 7.317 0.291 RESID 81 (K): N 123.780 123.780 123.712 0.068 RESID 81 (K): HA 4.373 4.373 4.562 -0.189 RESID 81 (K): CA 56.191 56.191 56.284 -0.093 RESID 81 (K): CB 33.566 33.566 33.261 0.305 RESID 81 (K): H 8.403 8.403 8.039 0.364 RESID 82 (L): N 123.379 123.379 120.603 2.776 RESID 82 (L): H 8.005 8.005 8.642 -0.637 RESID 83 (Y): HA 4.017 4.017 4.373 -0.356 RESID 83 (Y): CA 59.067 59.067 58.840 0.227 RESID 83 (Y): CB 35.388 35.388 38.293 -2.905 RESID 84 (G): N 101.910 101.910 105.891 -3.981 RESID 84 (G): CA 45.257 45.257 44.791 0.466 RESID 84 (G): H 8.529 8.529 7.929 0.600 RESID 85 (R): N 122.603 122.603 122.731 -0.128 RESID 85 (R): HA 5.097 5.097 4.702 0.395 RESID 85 (R): CA 52.822 52.822 53.225 -0.403 RESID 85 (R): CB 33.098 33.098 31.114 1.984 RESID 85 (R): H 7.702 7.702 8.217 -0.515 RESID 86 (P): HA 4.574 4.574 4.328 0.246 RESID 86 (P): CA 61.715 61.715 62.245 -0.530 RESID 86 (P): CB 31.935 31.935 32.184 -0.249 RESID 87 (I): N 121.380 121.380 126.740 -5.360 RESID 87 (I): HA 4.604 4.604 3.742 0.862 RESID 87 (I): CA 62.152 62.152 62.025 0.127 RESID 87 (I): CB 38.662 38.662 37.075 1.587 RESID 87 (I): H 8.704 8.704 8.481 0.223 RESID 88 (K): N 123.494 123.494 129.944 -6.450 RESID 88 (K): HA 4.953 4.953 4.717 0.236 RESID 88 (K): CA 54.448 54.448 53.559 0.889 RESID 88 (K): CB 34.341 34.341 34.072 0.270 RESID 88 (K): H 7.937 7.937 8.880 -0.943 RESID 89 (I): N 127.611 127.611 127.442 0.169 RESID 89 (I): HA 5.085 5.085 4.430 0.655 RESID 89 (I): CA 60.925 60.925 61.453 -0.528 RESID 89 (I): CB 39.108 39.108 38.353 0.755 RESID 89 (I): H 8.854 8.854 8.928 -0.074 RESID 90 (Q): N 124.381 124.381 126.907 -2.526 RESID 90 (Q): HA 4.747 4.747 4.718 0.029 RESID 90 (Q): CA 54.322 54.322 54.852 -0.530 RESID 90 (Q): CB 33.776 33.776 32.416 1.360 RESID 90 (Q): H 9.485 9.485 8.923 0.562 RESID 91 (F): N 121.091 121.091 120.007 1.084 RESID 91 (F): HA 4.645 4.645 4.686 -0.041 RESID 91 (F): CA 57.696 57.696 57.833 -0.137 RESID 91 (F): CB 39.457 39.457 41.880 -2.423 RESID 91 (F): H 8.680 8.680 8.521 0.159 RESID 94 (G): CA 45.240 45.240 44.856 0.384 RESID 95 (S): N 114.823 114.823 116.559 -1.736 RESID 95 (S): HA 4.018 4.018 4.711 -0.693 RESID 95 (S): CA 57.341 57.341 58.366 -1.025 RESID 95 (S): CB 64.102 64.102 63.683 0.419 RESID 95 (S): H 8.048 8.048 8.066 -0.018 RESID 98 (A): HA 4.525 4.525 4.121 0.404 RESID 98 (A): CA 50.298 50.298 52.345 -2.047 RESID 98 (A): CB 18.359 18.359 17.353 1.006 RESID 99 (P): HA 4.407 4.407 4.661 -0.254 RESID 99 (P): CA 63.189 63.189 62.739 0.451 RESID 99 (P): CB 32.066 32.066 32.456 -0.390 RESID 100 (Q): N 121.060 121.060 116.837 4.223 RESID 100 (Q): HA 4.342 4.342 4.456 -0.114 RESID 100 (Q): CA 55.418 55.418 55.705 -0.287 RESID 100 (Q): CB 29.837 29.837 29.586 0.251 RESID 100 (Q): H 8.551 8.551 8.476 0.075 N HA C CA CB H RESID 4 (F): -3.212 -0.296 ----- 0.648 -2.477 -0.368 RESID 5 (E): -0.558 -0.179 ----- 2.377 1.142 -0.540 RESID 6 (L): -0.130 -0.257 ----- 2.679 -1.735 0.840 RESID 7 (R): -1.402 -0.111 ----- 0.283 0.076 -0.341 RESID 9 (Q): ----- -0.405 ----- 3.235 -1.422 ----- RESID 10 (Q): 1.932 -0.304 ----- 0.669 -0.934 -0.320 RESID 11 (A): 2.541 -0.149 ----- 2.224 -1.019 0.738 RESID 12 (L): -0.466 0.012 ----- 1.411 -0.148 0.126 RESID 13 (A): -5.686 -0.400 ----- 2.357 -2.287 -0.066 RESID 14 (E): -4.625 -0.340 ----- 2.393 1.091 -0.321 RESID 15 (A): -1.840 -0.231 ----- 2.277 -1.293 -0.294 RESID 16 (D): -5.909 0.024 ----- 1.529 -1.649 -0.475 RESID 17 (R): ----- 0.748 ----- -2.085 1.544 ----- RESID 18 (T): 7.303 1.100 ----- 0.970 -0.180 0.432 RESID 19 (L): 0.480 0.014 ----- -0.559 0.217 0.238 RESID 20 (F): -4.741 1.006 ----- -1.777 0.969 -0.201 RESID 21 (V): 0.031 -0.297 ----- -0.583 -1.163 1.185 RESID 22 (G): 0.022 ----- ----- 0.067 ----- -0.352 RESID 23 (N): 0.936 0.033 ----- -0.557 1.038 0.503 RESID 24 (L): -5.099 -0.191 ----- -0.974 0.251 -0.336 RESID 25 (E): 4.814 -0.076 ----- 0.074 -0.603 0.008 RESID 26 (T): 2.416 -0.241 ----- 0.563 0.109 -0.335 RESID 27 (K): -3.233 -0.745 ----- 2.127 -1.692 -0.298 RESID 28 (V): -2.189 -0.150 ----- 2.359 -1.357 0.427 RESID 29 (T): 0.557 0.086 ----- -1.608 1.213 -0.899 RESID 30 (E): 0.969 -0.339 ----- 0.036 -0.174 0.437 RESID 31 (E): -0.868 -0.176 ----- 2.154 -1.046 0.894 RESID 32 (L): 1.751 0.037 ----- 1.631 0.290 0.524 RESID 33 (L): -0.759 -0.010 ----- 0.060 0.223 0.116 RESID 34 (F): 1.250 -0.422 ----- 0.625 -0.158 0.226 RESID 35 (E): -0.290 0.040 ----- 0.354 0.361 -0.171 RESID 36 (L): 0.630 -0.408 ----- 1.583 0.181 0.952 RESID 37 (F): -3.121 -0.320 ----- 1.762 -0.868 0.666 RESID 38 (H): ----- ----- ----- ----- -1.596 ----- RESID 39 (Q): 0.206 -0.048 ----- 0.795 0.911 -0.349 RESID 40 (A): 0.042 -0.084 ----- -0.811 -0.098 0.560 RESID 41 (G): 1.827 ----- ----- -0.564 ----- 0.019 RESID 43 (V): ----- -0.623 ----- 0.945 1.397 ----- RESID 44 (I): -4.845 0.232 ----- -2.339 -0.539 0.232 RESID 45 (K): 0.820 -0.036 ----- 0.619 1.033 -0.032 RESID 46 (V): 2.754 0.027 ----- 0.008 -0.044 0.188 RESID 47 (K): -0.495 -0.083 ----- -0.598 1.179 -0.439 RESID 48 (I): 1.258 0.213 ----- 1.311 0.864 1.383 RESID 49 (P): ----- -0.222 ----- 0.440 0.459 ----- RESID 50 (K): -0.826 0.524 ----- -1.756 0.585 0.235 RESID 51 (D): -4.248 0.126 ----- -2.586 -0.909 0.338 RESID 52 (K): -4.887 0.067 ----- -0.037 -0.244 -0.138 RESID 53 (D): 0.340 0.207 ----- 0.086 0.378 -0.045 RESID 54 (G): 1.776 ----- ----- 0.145 ----- 0.554 RESID 55 (K): 4.612 -0.053 ----- 0.996 -2.467 0.657 RESID 56 (P): ----- 0.148 ----- -0.143 1.115 ----- RESID 57 (K): 5.261 0.252 ----- -2.076 1.639 0.060 RESID 58 (Q): 2.684 0.229 ----- -0.997 -0.012 -0.555 RESID 59 (F): 0.017 -0.135 ----- -1.123 0.233 -0.886 RESID 60 (A): -4.691 0.370 ----- -2.532 3.352 -0.153 RESID 61 (F): -0.239 0.105 ----- -0.884 -2.612 0.085 RESID 62 (V): 4.277 -0.181 ----- 0.627 -0.701 0.087 RESID 63 (N): 1.491 0.675 ----- -0.133 0.401 0.010 RESID 64 (F): 2.595 ----- ----- ----- ----- 2.004 RESID 71 (P): ----- -0.111 ----- 3.023 ----- ----- RESID 72 (Y): -11.421 0.403 ----- -1.996 -0.573 -2.906 RESID 73 (A): -1.105 -0.387 ----- 1.150 0.984 0.038 RESID 74 (M): -3.503 -0.218 ----- 1.166 -0.780 -0.152 RESID 75 (N): -1.408 -0.176 ----- 1.045 -0.808 0.087 RESID 76 (L): -1.532 -0.010 ----- -0.385 2.049 0.497 RESID 77 (L): ----- 0.024 ----- -0.246 1.359 ----- RESID 78 (N): -1.369 -0.103 ----- 1.156 0.261 -0.800 RESID 79 (G): 6.407 ----- ----- 1.020 ----- -0.599 RESID 80 (I): 4.008 -0.624 ----- 2.128 -2.963 0.291 RESID 81 (K): 0.068 -0.189 ----- -0.093 0.305 0.364 RESID 82 (L): 2.776 ----- ----- ----- ----- -0.637 RESID 83 (Y): ----- -0.356 ----- 0.227 -2.905 ----- RESID 84 (G): -3.981 ----- ----- 0.466 ----- 0.600 RESID 85 (R): -0.128 0.395 ----- -0.403 1.984 -0.515 RESID 86 (P): ----- 0.246 ----- -0.530 -0.249 ----- RESID 87 (I): -5.360 0.862 ----- 0.127 1.587 0.223 RESID 88 (K): -6.450 0.236 ----- 0.889 0.270 -0.943 RESID 89 (I): 0.169 0.655 ----- -0.528 0.755 -0.074 RESID 90 (Q): -2.526 0.029 ----- -0.530 1.360 0.562 RESID 91 (F): 1.084 -0.041 ----- -0.137 -2.423 0.159 RESID 94 (G): ----- ----- ----- 0.384 ----- ----- RESID 95 (S): -1.736 -0.693 ----- -1.025 0.419 -0.018 RESID 98 (A): ----- 0.404 ----- -2.047 1.006 ----- RESID 99 (P): ----- -0.254 ----- 0.451 -0.390 ----- RESID 100 (Q): 4.223 -0.114 ----- -0.287 0.251 0.075 DATA CS_STAT_INFO N RMS: 3.328 ppm Count: 72 Average Difference: 0.424 +/- 3.324 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 89 Average Difference: 0.017 +/- 0.375 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: 1.371 ppm Count: 83 Average Difference: -0.290 +/- 1.348 ppm DATA CS_STAT_INFO CB RMS: 1.270 ppm Count: 77 Average Difference: 0.096 +/- 1.275 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 72 Average Difference: -0.043 +/- 0.642 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.204 4.204 4.284 -0.080 RESID 3 (E): CA 57.868 57.868 56.280 1.588 RESID 3 (E): CB 29.724 29.724 30.415 -0.691 RESID 4 (F): N 119.740 119.740 123.618 -3.878 RESID 4 (F): HA 4.424 4.424 4.268 0.156 RESID 4 (F): CA 59.181 59.181 60.704 -1.523 RESID 4 (F): CB 39.244 39.244 39.416 -0.172 RESID 4 (F): H 8.308 8.308 8.901 -0.593 RESID 5 (E): N 121.100 121.100 119.044 2.056 RESID 5 (E): HA 4.143 4.143 4.022 0.121 RESID 5 (E): CA 57.557 57.557 55.753 1.804 RESID 5 (E): CB 29.709 29.709 27.885 1.824 RESID 5 (E): H 8.106 8.106 8.681 -0.575 RESID 6 (L): N 122.001 122.001 120.686 1.315 RESID 6 (L): HA 4.188 4.188 4.484 -0.296 RESID 6 (L): CA 56.559 56.559 53.309 3.250 RESID 6 (L): CB 41.866 41.866 44.277 -2.411 RESID 6 (L): H 8.143 8.143 7.281 0.862 RESID 7 (R): N 120.759 120.759 123.165 -2.406 RESID 7 (R): HA 4.195 4.195 4.099 0.096 RESID 7 (R): CA 57.442 57.442 56.744 0.698 RESID 7 (R): CB 30.154 30.154 28.555 1.599 RESID 7 (R): H 8.205 8.205 8.658 -0.453 RESID 9 (Q): HA 4.099 4.099 4.376 -0.277 RESID 9 (Q): CA 57.781 57.781 55.275 2.506 RESID 9 (Q): CB 30.151 30.151 29.724 0.427 RESID 10 (Q): N 120.456 120.456 119.826 0.630 RESID 10 (Q): HA 4.163 4.163 4.056 0.107 RESID 10 (Q): CA 57.276 57.276 57.748 -0.472 RESID 10 (Q): CB 28.838 28.838 28.767 0.071 RESID 10 (Q): H 8.300 8.300 8.567 -0.267 RESID 11 (A): N 123.706 123.706 119.592 4.114 RESID 11 (A): HA 4.223 4.223 4.500 -0.277 RESID 11 (A): CA 53.647 53.647 51.449 2.198 RESID 11 (A): CB 18.506 18.506 20.768 -2.262 RESID 11 (A): H 8.164 8.164 7.291 0.873 RESID 12 (L): N 120.921 120.921 117.559 3.362 RESID 12 (L): HA 4.194 4.194 4.020 0.174 RESID 12 (L): CA 56.397 56.397 56.127 0.270 RESID 12 (L): CB 41.917 41.917 40.824 1.093 RESID 12 (L): H 8.106 8.106 8.665 -0.559 RESID 13 (A): N 122.753 122.753 119.976 2.777 RESID 13 (A): HA 4.241 4.241 4.042 0.199 RESID 13 (A): CA 53.807 53.807 53.096 0.711 RESID 13 (A): CB 18.459 18.459 19.250 -0.791 RESID 13 (A): H 8.082 8.082 8.317 -0.235 RESID 14 (E): N 117.322 117.322 117.555 -0.233 RESID 14 (E): HA 4.145 4.145 4.442 -0.297 RESID 14 (E): CA 57.792 57.792 54.670 3.122 RESID 14 (E): CB 33.094 33.094 32.452 0.642 RESID 14 (E): H 8.061 8.061 7.870 0.191 RESID 15 (A): N 124.763 124.763 123.517 1.246 RESID 15 (A): HA 4.124 4.124 4.172 -0.048 RESID 15 (A): CA 54.878 54.878 52.696 2.183 RESID 15 (A): CB 18.338 18.338 19.294 -0.956 RESID 15 (A): H 8.187 8.187 8.465 -0.278 RESID 16 (D): N 116.873 116.873 120.626 -3.753 RESID 16 (D): HA 4.792 4.792 4.683 0.109 RESID 16 (D): CA 55.590 55.590 53.698 1.892 RESID 16 (D): CB 40.570 40.570 42.475 -1.905 RESID 16 (D): H 8.265 8.265 8.162 0.103 RESID 17 (R): HA 4.622 4.622 4.398 0.224 RESID 17 (R): CA 56.102 56.102 57.221 -1.119 RESID 17 (R): CB 31.110 31.110 31.026 0.084 RESID 18 (T): N 116.427 116.427 114.563 1.864 RESID 18 (T): HA 5.705 5.705 4.615 1.090 RESID 18 (T): CA 61.803 61.803 62.507 -0.704 RESID 18 (T): CB 71.287 71.287 70.439 0.848 RESID 18 (T): H 7.746 7.746 8.079 -0.333 RESID 19 (L): N 123.139 123.139 127.736 -4.597 RESID 19 (L): HA 5.032 5.032 4.965 0.067 RESID 19 (L): CA 53.216 53.216 54.983 -1.767 RESID 19 (L): CB 45.957 45.957 43.188 2.769 RESID 19 (L): H 9.115 9.115 9.107 0.008 RESID 20 (F): N 123.458 123.458 128.341 -4.883 RESID 20 (F): HA 5.003 5.003 4.182 0.821 RESID 20 (F): CA 56.576 56.576 56.858 -0.282 RESID 20 (F): CB 41.207 41.207 40.789 0.418 RESID 20 (F): H 8.698 8.698 8.340 0.358 RESID 21 (V): N 127.543 127.543 127.680 -0.137 RESID 21 (V): HA 4.477 4.477 4.775 -0.298 RESID 21 (V): CA 60.751 60.751 61.365 -0.614 RESID 21 (V): CB 33.228 33.228 34.046 -0.818 RESID 21 (V): H 8.747 8.747 8.122 0.625 RESID 22 (G): N 112.849 112.849 112.528 0.321 RESID 22 (G): CA 43.109 43.109 43.053 0.056 RESID 22 (G): H 9.050 9.050 9.183 -0.133 RESID 23 (N): N 116.374 116.374 115.679 0.695 RESID 23 (N): HA 4.443 4.443 4.445 -0.002 RESID 23 (N): CA 53.356 53.356 53.871 -0.515 RESID 23 (N): CB 38.951 38.951 37.942 1.009 RESID 23 (N): H 8.775 8.775 8.336 0.439 RESID 24 (L): N 113.779 113.779 119.021 -5.242 RESID 24 (L): HA 4.165 4.165 4.372 -0.207 RESID 24 (L): CA 53.988 53.988 55.203 -1.215 RESID 24 (L): CB 42.470 42.470 42.091 0.379 RESID 24 (L): H 7.484 7.484 7.494 -0.010 RESID 25 (E): N 125.494 125.494 120.662 4.832 RESID 25 (E): HA 4.237 4.237 4.354 -0.117 RESID 25 (E): CA 56.922 56.922 57.008 -0.086 RESID 25 (E): CB 30.184 30.184 31.021 -0.837 RESID 25 (E): H 8.614 8.614 8.485 0.129 RESID 26 (T): N 117.323 117.323 111.142 6.181 RESID 26 (T): HA 3.929 3.929 4.233 -0.304 RESID 26 (T): CA 65.338 65.338 64.524 0.814 RESID 26 (T): CB 68.869 68.869 68.910 -0.041 RESID 26 (T): H 8.446 8.446 8.653 -0.207 RESID 27 (K): N 116.583 116.583 119.722 -3.139 RESID 27 (K): HA 3.969 3.969 4.722 -0.753 RESID 27 (K): CA 57.154 57.154 54.346 2.808 RESID 27 (K): CB 31.640 31.640 32.713 -1.073 RESID 27 (K): H 7.815 7.815 7.806 0.009 RESID 28 (V): N 119.890 119.890 121.773 -1.883 RESID 28 (V): HA 3.688 3.688 4.051 -0.363 RESID 28 (V): CA 65.494 65.494 62.409 3.085 RESID 28 (V): CB 31.235 31.235 32.552 -1.317 RESID 28 (V): H 7.729 7.729 7.441 0.288 RESID 29 (T): N 115.174 115.174 115.048 0.126 RESID 29 (T): HA 4.710 4.710 4.722 -0.012 RESID 29 (T): CA 58.801 58.801 60.597 -1.796 RESID 29 (T): CB 72.384 72.384 71.263 1.121 RESID 29 (T): H 6.839 6.839 7.877 -1.038 RESID 30 (E): N 120.999 120.999 120.571 0.428 RESID 30 (E): HA 3.649 3.649 3.950 -0.301 RESID 30 (E): CA 60.107 60.107 60.178 -0.071 RESID 30 (E): CB 29.268 29.268 29.354 -0.086 RESID 30 (E): H 9.362 9.362 8.919 0.443 RESID 31 (E): N 117.782 117.782 119.290 -1.508 RESID 31 (E): HA 4.057 4.057 4.112 -0.055 RESID 31 (E): CA 60.557 60.557 59.147 1.410 RESID 31 (E): CB 28.222 28.222 29.217 -0.995 RESID 31 (E): H 8.855 8.855 8.602 0.253 RESID 32 (L): N 122.456 122.456 120.854 1.602 RESID 32 (L): HA 4.294 4.294 4.068 0.226 RESID 32 (L): CA 58.180 58.180 57.541 0.639 RESID 32 (L): CB 42.307 42.307 41.821 0.486 RESID 32 (L): H 7.873 7.873 7.405 0.468 RESID 33 (L): N 116.678 116.678 119.716 -3.038 RESID 33 (L): HA 4.143 4.143 3.840 0.303 RESID 33 (L): CA 57.557 57.557 58.279 -0.722 RESID 33 (L): CB 42.668 42.668 41.711 0.957 RESID 33 (L): H 7.705 7.705 7.954 -0.249 RESID 34 (F): N 121.458 121.458 120.121 1.337 RESID 34 (F): HA 3.787 3.787 4.061 -0.274 RESID 34 (F): CA 62.606 62.606 61.767 0.839 RESID 34 (F): CB 39.466 39.466 39.458 0.008 RESID 34 (F): H 9.047 9.047 8.276 0.771 RESID 35 (E): N 117.448 117.448 116.942 0.506 RESID 35 (E): HA 4.081 4.081 4.108 -0.027 RESID 35 (E): CA 59.195 59.195 58.522 0.673 RESID 35 (E): CB 29.744 29.744 29.709 0.035 RESID 35 (E): H 7.937 7.937 8.122 -0.185 RESID 36 (L): N 119.947 119.947 121.192 -1.245 RESID 36 (L): HA 4.144 4.144 4.026 0.118 RESID 36 (L): CA 57.880 57.880 57.012 0.868 RESID 36 (L): CB 43.212 43.212 42.264 0.948 RESID 36 (L): H 8.247 8.247 7.290 0.957 RESID 37 (F): N 114.426 114.426 114.770 -0.344 RESID 37 (F): HA 4.032 4.032 4.587 -0.555 RESID 37 (F): CA 62.338 62.338 58.056 4.282 RESID 37 (F): CB 37.658 37.658 37.795 -0.137 RESID 37 (F): H 8.854 8.854 8.207 0.647 RESID 38 (H): CB 28.380 28.380 29.913 -1.533 RESID 39 (Q): N 116.348 116.348 116.450 -0.102 RESID 39 (Q): HA 4.087 4.087 4.505 -0.418 RESID 39 (Q): CA 58.184 58.184 55.151 3.033 RESID 39 (Q): CB 29.694 29.694 28.693 1.001 RESID 39 (Q): H 7.461 7.461 8.599 -1.138 RESID 40 (A): N 118.672 118.672 120.289 -1.617 RESID 40 (A): HA 4.451 4.451 4.653 -0.202 RESID 40 (A): CA 51.865 51.865 52.691 -0.826 RESID 40 (A): CB 20.137 20.137 19.730 0.407 RESID 40 (A): H 8.045 8.045 7.628 0.417 RESID 41 (G): N 108.455 108.455 106.615 1.840 RESID 41 (G): CA 44.335 44.335 44.443 -0.108 RESID 41 (G): H 7.644 7.644 7.287 0.357 RESID 43 (V): HA 3.826 3.826 3.499 0.327 RESID 43 (V): CA 61.767 61.767 62.901 -1.134 RESID 43 (V): CB 34.452 34.452 31.533 2.919 RESID 44 (I): N 124.415 124.415 129.706 -5.291 RESID 44 (I): HA 4.165 4.165 4.027 0.138 RESID 44 (I): CA 61.615 61.615 62.771 -1.156 RESID 44 (I): CB 37.807 37.807 37.824 -0.017 RESID 44 (I): H 8.882 8.882 8.569 0.313 RESID 45 (K): N 116.560 116.560 116.498 0.062 RESID 45 (K): HA 4.675 4.675 4.590 0.085 RESID 45 (K): CA 55.730 55.730 55.330 0.400 RESID 45 (K): CB 35.879 35.879 34.937 0.942 RESID 45 (K): H 7.466 7.466 7.455 0.011 RESID 46 (V): N 122.821 122.821 120.994 1.827 RESID 46 (V): HA 4.728 4.728 4.718 0.010 RESID 46 (V): CA 61.005 61.005 60.709 0.296 RESID 46 (V): CB 34.728 34.728 34.723 0.005 RESID 46 (V): H 8.662 8.662 8.393 0.269 RESID 47 (K): N 125.397 125.397 125.277 0.120 RESID 47 (K): HA 4.893 4.893 4.983 -0.090 RESID 47 (K): CA 53.717 53.717 54.306 -0.589 RESID 47 (K): CB 36.707 36.707 35.544 1.163 RESID 47 (K): H 8.641 8.641 8.984 -0.343 RESID 48 (I): N 129.131 129.131 127.881 1.250 RESID 48 (I): HA 4.812 4.812 4.534 0.278 RESID 48 (I): CA 58.595 58.595 57.424 1.171 RESID 48 (I): CB 39.278 39.278 38.527 0.751 RESID 48 (I): H 9.727 9.727 8.438 1.289 RESID 49 (P): HA 4.376 4.376 4.537 -0.161 RESID 49 (P): CA 62.653 62.653 62.204 0.449 RESID 49 (P): CB 33.096 33.096 32.478 0.618 RESID 50 (K): N 117.247 117.247 118.453 -1.206 RESID 50 (K): HA 4.920 4.920 4.357 0.563 RESID 50 (K): CA 53.878 53.878 55.684 -1.806 RESID 50 (K): CB 36.073 36.073 35.295 0.778 RESID 50 (K): H 8.290 8.290 8.128 0.162 RESID 51 (D): N 121.090 121.090 124.817 -3.727 RESID 51 (D): HA 4.642 4.642 4.607 0.035 RESID 51 (D): CA 52.265 52.265 55.032 -2.767 RESID 51 (D): CB 41.700 41.700 42.812 -1.112 RESID 51 (D): H 8.867 8.867 8.541 0.326 RESID 52 (K): N 118.114 118.114 121.005 -2.891 RESID 52 (K): HA 4.137 4.137 4.096 0.041 RESID 52 (K): CA 58.561 58.561 58.699 -0.138 RESID 52 (K): CB 31.724 31.724 32.045 -0.321 RESID 52 (K): H 8.571 8.571 8.672 -0.101 RESID 53 (D): N 118.925 118.925 117.403 1.522 RESID 53 (D): HA 4.822 4.822 4.585 0.237 RESID 53 (D): CA 54.070 54.070 53.308 0.762 RESID 53 (D): CB 41.632 41.632 40.551 1.081 RESID 53 (D): H 8.201 8.201 8.092 0.109 RESID 54 (G): N 108.767 108.767 107.570 1.197 RESID 54 (G): CA 45.294 45.294 45.432 -0.138 RESID 54 (G): H 8.292 8.292 8.035 0.257 RESID 55 (K): N 123.673 123.673 118.616 5.057 RESID 55 (K): HA 4.664 4.664 4.724 -0.060 RESID 55 (K): CA 53.737 53.737 52.620 1.117 RESID 55 (K): CB 31.779 31.779 34.578 -2.799 RESID 55 (K): H 8.379 8.379 7.388 0.991 RESID 56 (P): HA 4.523 4.523 4.368 0.155 RESID 56 (P): CA 63.238 63.238 63.293 -0.055 RESID 56 (P): CB 32.665 32.665 31.383 1.282 RESID 57 (K): N 121.544 121.544 117.111 4.433 RESID 57 (K): HA 4.263 4.263 4.030 0.233 RESID 57 (K): CA 55.289 55.289 57.321 -2.032 RESID 57 (K): CB 32.036 32.036 30.354 1.682 RESID 57 (K): H 8.285 8.285 8.213 0.072 RESID 58 (Q): N 115.383 115.383 112.620 2.763 RESID 58 (Q): HA 4.346 4.346 3.969 0.377 RESID 58 (Q): CA 56.030 56.030 56.896 -0.866 RESID 58 (Q): CB 27.422 27.422 27.198 0.224 RESID 58 (Q): H 8.023 8.023 8.584 -0.561 RESID 59 (F): N 114.807 114.807 113.521 1.286 RESID 59 (F): HA 5.138 5.138 5.433 -0.295 RESID 59 (F): CA 54.994 54.994 56.109 -1.115 RESID 59 (F): CB 42.199 42.199 42.097 0.102 RESID 59 (F): H 7.020 7.020 7.838 -0.818 RESID 60 (A): N 116.568 116.568 119.158 -2.590 RESID 60 (A): HA 5.037 5.037 4.398 0.639 RESID 60 (A): CA 49.032 49.032 51.895 -2.863 RESID 60 (A): CB 25.505 25.505 21.678 3.827 RESID 60 (A): H 8.651 8.651 8.756 -0.105 RESID 61 (F): N 115.303 115.303 116.397 -1.094 RESID 61 (F): HA 5.556 5.556 5.623 -0.067 RESID 61 (F): CA 55.844 55.844 56.573 -0.729 RESID 61 (F): CB 41.864 41.864 44.162 -2.298 RESID 61 (F): H 8.693 8.693 8.253 0.440 RESID 62 (V): N 123.431 123.431 119.292 4.139 RESID 62 (V): HA 4.214 4.214 4.565 -0.351 RESID 62 (V): CA 61.261 61.261 60.821 0.440 RESID 62 (V): CB 34.004 34.004 35.147 -1.143 RESID 62 (V): H 8.919 8.919 8.653 0.266 RESID 63 (N): N 124.921 124.921 121.616 3.305 RESID 63 (N): HA 5.405 5.405 5.049 0.356 RESID 63 (N): CA 51.879 51.879 51.617 0.262 RESID 63 (N): CB 41.433 41.433 41.445 -0.012 RESID 63 (N): H 8.739 8.739 8.476 0.263 RESID 64 (F): N 124.871 124.871 122.002 2.869 RESID 64 (F): H 9.366 9.366 8.621 0.745 RESID 71 (P): HA 4.337 4.337 4.472 -0.135 RESID 71 (P): CA 65.335 65.335 62.079 3.256 RESID 72 (Y): N 117.100 117.100 126.693 -9.593 RESID 72 (Y): HA 4.417 4.417 3.942 0.475 RESID 72 (Y): CA 60.059 60.059 62.305 -2.246 RESID 72 (Y): CB 38.417 38.417 38.587 -0.170 RESID 72 (Y): H 6.552 6.552 8.688 -2.136 RESID 73 (A): N 120.670 120.670 120.800 -0.130 RESID 73 (A): HA 3.689 3.689 4.070 -0.381 RESID 73 (A): CA 55.419 55.419 54.661 0.758 RESID 73 (A): CB 19.298 19.298 18.403 0.895 RESID 73 (A): H 8.655 8.655 8.615 0.040 RESID 74 (M): N 114.988 114.988 117.370 -2.382 RESID 74 (M): HA 3.976 3.976 4.389 -0.413 RESID 74 (M): CA 59.048 59.048 55.684 3.364 RESID 74 (M): CB 31.881 31.881 32.305 -0.424 RESID 74 (M): H 7.871 7.871 8.022 -0.151 RESID 75 (N): N 115.658 115.658 116.804 -1.146 RESID 75 (N): HA 4.461 4.461 4.643 -0.182 RESID 75 (N): CA 55.695 55.695 54.710 0.985 RESID 75 (N): CB 38.867 38.867 39.542 -0.675 RESID 75 (N): H 7.672 7.672 7.673 -0.001 RESID 76 (L): N 119.070 119.070 120.413 -1.343 RESID 76 (L): HA 4.093 4.093 4.202 -0.109 RESID 76 (L): CA 57.186 57.186 57.302 -0.116 RESID 76 (L): CB 44.334 44.334 42.285 2.049 RESID 76 (L): H 8.314 8.314 7.641 0.673 RESID 77 (L): HA 4.460 4.460 4.460 0.000 RESID 77 (L): CA 54.368 54.368 54.448 -0.080 RESID 77 (L): CB 43.182 43.182 41.652 1.530 RESID 78 (N): N 117.194 117.194 119.188 -1.994 RESID 78 (N): HA 4.344 4.344 4.511 -0.167 RESID 78 (N): CA 55.572 55.572 54.238 1.334 RESID 78 (N): CB 37.867 37.867 37.241 0.626 RESID 78 (N): H 7.365 7.365 8.610 -1.245 RESID 79 (G): N 113.761 113.761 106.437 7.324 RESID 79 (G): CA 45.708 45.708 44.889 0.819 RESID 79 (G): H 7.984 7.984 7.985 -0.001 RESID 80 (I): N 120.929 120.929 116.492 4.437 RESID 80 (I): HA 4.014 4.014 4.644 -0.630 RESID 80 (I): CA 61.916 61.916 60.002 1.913 RESID 80 (I): CB 37.786 37.786 40.957 -3.171 RESID 80 (I): H 7.608 7.608 7.371 0.237 RESID 81 (K): N 123.780 123.780 123.808 -0.028 RESID 81 (K): HA 4.373 4.373 4.515 -0.142 RESID 81 (K): CA 56.191 56.191 56.286 -0.095 RESID 81 (K): CB 33.566 33.566 33.181 0.385 RESID 81 (K): H 8.403 8.403 8.100 0.303 RESID 82 (L): N 123.379 123.379 120.255 3.124 RESID 82 (L): H 8.005 8.005 8.469 -0.464 RESID 83 (Y): HA 4.017 4.017 4.524 -0.507 RESID 83 (Y): CA 59.067 59.067 57.798 1.269 RESID 83 (Y): CB 35.388 35.388 38.250 -2.862 RESID 84 (G): N 101.910 101.910 106.530 -4.620 RESID 84 (G): CA 45.257 45.257 44.931 0.326 RESID 84 (G): H 8.529 8.529 7.968 0.561 RESID 85 (R): N 122.603 122.603 123.346 -0.743 RESID 85 (R): HA 5.097 5.097 4.676 0.421 RESID 85 (R): CA 52.822 52.822 53.468 -0.646 RESID 85 (R): CB 33.098 33.098 30.753 2.345 RESID 85 (R): H 7.702 7.702 8.297 -0.595 RESID 86 (P): HA 4.574 4.574 4.355 0.219 RESID 86 (P): CA 61.715 61.715 62.138 -0.423 RESID 86 (P): CB 31.935 31.935 32.532 -0.597 RESID 87 (I): N 121.380 121.380 125.110 -3.730 RESID 87 (I): HA 4.604 4.604 3.842 0.762 RESID 87 (I): CA 62.152 62.152 61.095 1.057 RESID 87 (I): CB 38.662 38.662 37.114 1.548 RESID 87 (I): H 8.704 8.704 8.545 0.159 RESID 88 (K): N 123.494 123.494 130.614 -7.120 RESID 88 (K): HA 4.953 4.953 4.655 0.298 RESID 88 (K): CA 54.448 54.448 53.479 0.969 RESID 88 (K): CB 34.341 34.341 32.256 2.085 RESID 88 (K): H 7.937 7.937 8.479 -0.542 RESID 89 (I): N 127.611 127.611 126.883 0.728 RESID 89 (I): HA 5.085 5.085 4.331 0.754 RESID 89 (I): CA 60.925 60.925 63.374 -2.449 RESID 89 (I): CB 39.108 39.108 38.279 0.829 RESID 89 (I): H 8.854 8.854 8.307 0.547 RESID 90 (Q): N 124.381 124.381 123.984 0.397 RESID 90 (Q): HA 4.747 4.747 4.672 0.075 RESID 90 (Q): CA 54.322 54.322 54.447 -0.125 RESID 90 (Q): CB 33.776 33.776 32.932 0.844 RESID 90 (Q): H 9.485 9.485 8.828 0.657 RESID 91 (F): N 121.091 121.091 118.966 2.125 RESID 91 (F): HA 4.645 4.645 4.829 -0.184 RESID 91 (F): CA 57.696 57.696 57.492 0.204 RESID 91 (F): CB 39.457 39.457 42.367 -2.910 RESID 91 (F): H 8.680 8.680 8.530 0.150 RESID 94 (G): CA 45.240 45.240 45.145 0.095 RESID 95 (S): N 114.823 114.823 115.193 -0.370 RESID 95 (S): HA 4.018 4.018 4.242 -0.224 RESID 95 (S): CA 57.341 57.341 58.812 -1.472 RESID 95 (S): CB 64.102 64.102 62.509 1.593 RESID 95 (S): H 8.048 8.048 8.658 -0.610 RESID 98 (A): HA 4.525 4.525 4.341 0.184 RESID 98 (A): CA 50.298 50.298 51.042 -0.744 RESID 98 (A): CB 18.359 18.359 18.697 -0.338 RESID 99 (P): HA 4.407 4.407 4.592 -0.185 RESID 99 (P): CA 63.189 63.189 62.758 0.430 RESID 99 (P): CB 32.066 32.066 32.498 -0.432 RESID 100 (Q): N 121.060 121.060 122.545 -1.485 RESID 100 (Q): HA 4.342 4.342 4.340 0.002 RESID 100 (Q): CA 55.418 55.418 56.789 -1.371 RESID 100 (Q): CB 29.837 29.837 29.437 0.400 RESID 100 (Q): H 8.551 8.551 8.801 -0.250 N HA C CA CB H RESID 4 (F): -3.878 0.156 ----- -1.523 -0.172 -0.593 RESID 5 (E): 2.056 0.121 ----- 1.804 1.824 -0.575 RESID 6 (L): 1.315 -0.296 ----- 3.250 -2.411 0.862 RESID 7 (R): -2.406 0.096 ----- 0.698 1.599 -0.453 RESID 9 (Q): ----- -0.277 ----- 2.506 0.427 ----- RESID 10 (Q): 0.630 0.107 ----- -0.472 0.071 -0.267 RESID 11 (A): 4.114 -0.277 ----- 2.198 -2.262 0.873 RESID 12 (L): 3.362 0.174 ----- 0.270 1.093 -0.559 RESID 13 (A): 2.777 0.199 ----- 0.711 -0.791 -0.235 RESID 14 (E): -0.233 -0.297 ----- 3.122 0.642 0.191 RESID 15 (A): 1.246 -0.048 ----- 2.183 -0.956 -0.278 RESID 16 (D): -3.753 0.109 ----- 1.892 -1.905 0.103 RESID 17 (R): ----- 0.224 ----- -1.119 0.084 ----- RESID 18 (T): 1.864 1.090 ----- -0.704 0.848 -0.333 RESID 19 (L): -4.597 0.067 ----- -1.767 2.769 0.008 RESID 20 (F): -4.883 0.821 ----- -0.282 0.418 0.358 RESID 21 (V): -0.137 -0.298 ----- -0.614 -0.818 0.625 RESID 22 (G): 0.321 ----- ----- 0.056 ----- -0.133 RESID 23 (N): 0.695 -0.002 ----- -0.515 1.009 0.439 RESID 24 (L): -5.242 -0.207 ----- -1.215 0.379 -0.010 RESID 25 (E): 4.832 -0.117 ----- -0.086 -0.837 0.129 RESID 26 (T): 6.181 -0.304 ----- 0.814 -0.041 -0.207 RESID 27 (K): -3.139 -0.753 ----- 2.808 -1.073 0.009 RESID 28 (V): -1.883 -0.363 ----- 3.085 -1.317 0.288 RESID 29 (T): 0.126 -0.012 ----- -1.796 1.121 -1.038 RESID 30 (E): 0.428 -0.301 ----- -0.071 -0.086 0.443 RESID 31 (E): -1.508 -0.055 ----- 1.410 -0.995 0.253 RESID 32 (L): 1.602 0.226 ----- 0.639 0.486 0.468 RESID 33 (L): -3.038 0.303 ----- -0.722 0.957 -0.249 RESID 34 (F): 1.337 -0.274 ----- 0.839 0.008 0.771 RESID 35 (E): 0.506 -0.027 ----- 0.673 0.035 -0.185 RESID 36 (L): -1.245 0.118 ----- 0.868 0.948 0.957 RESID 37 (F): -0.344 -0.555 ----- 4.282 -0.137 0.647 RESID 38 (H): ----- ----- ----- ----- -1.533 ----- RESID 39 (Q): -0.102 -0.418 ----- 3.033 1.001 -1.138 RESID 40 (A): -1.617 -0.202 ----- -0.826 0.407 0.417 RESID 41 (G): 1.840 ----- ----- -0.108 ----- 0.357 RESID 43 (V): ----- 0.327 ----- -1.134 2.919 ----- RESID 44 (I): -5.291 0.138 ----- -1.156 -0.017 0.313 RESID 45 (K): 0.062 0.085 ----- 0.400 0.942 0.011 RESID 46 (V): 1.827 0.010 ----- 0.296 0.005 0.269 RESID 47 (K): 0.120 -0.090 ----- -0.589 1.163 -0.343 RESID 48 (I): 1.250 0.278 ----- 1.171 0.751 1.289 RESID 49 (P): ----- -0.161 ----- 0.449 0.618 ----- RESID 50 (K): -1.206 0.563 ----- -1.806 0.778 0.162 RESID 51 (D): -3.727 0.035 ----- -2.767 -1.112 0.326 RESID 52 (K): -2.891 0.041 ----- -0.138 -0.321 -0.101 RESID 53 (D): 1.522 0.237 ----- 0.762 1.081 0.109 RESID 54 (G): 1.197 ----- ----- -0.138 ----- 0.257 RESID 55 (K): 5.057 -0.060 ----- 1.117 -2.799 0.991 RESID 56 (P): ----- 0.155 ----- -0.055 1.282 ----- RESID 57 (K): 4.433 0.233 ----- -2.032 1.682 0.072 RESID 58 (Q): 2.763 0.377 ----- -0.866 0.224 -0.561 RESID 59 (F): 1.286 -0.295 ----- -1.115 0.102 -0.818 RESID 60 (A): -2.590 0.639 ----- -2.863 3.827 -0.105 RESID 61 (F): -1.094 -0.067 ----- -0.729 -2.298 0.440 RESID 62 (V): 4.139 -0.351 ----- 0.440 -1.143 0.266 RESID 63 (N): 3.305 0.356 ----- 0.262 -0.012 0.263 RESID 64 (F): 2.869 ----- ----- ----- ----- 0.745 RESID 71 (P): ----- -0.135 ----- 3.256 ----- ----- RESID 72 (Y): -9.593 0.475 ----- -2.246 -0.170 -2.136 RESID 73 (A): -0.130 -0.381 ----- 0.758 0.895 0.040 RESID 74 (M): -2.382 -0.413 ----- 3.364 -0.424 -0.151 RESID 75 (N): -1.146 -0.182 ----- 0.985 -0.675 -0.001 RESID 76 (L): -1.343 -0.109 ----- -0.116 2.049 0.673 RESID 77 (L): ----- 0.000 ----- -0.080 1.530 ----- RESID 78 (N): -1.994 -0.167 ----- 1.334 0.626 -1.245 RESID 79 (G): 7.324 ----- ----- 0.819 ----- -0.001 RESID 80 (I): 4.437 -0.630 ----- 1.913 -3.171 0.237 RESID 81 (K): -0.028 -0.142 ----- -0.095 0.385 0.303 RESID 82 (L): 3.124 ----- ----- ----- ----- -0.464 RESID 83 (Y): ----- -0.507 ----- 1.269 -2.862 ----- RESID 84 (G): -4.620 ----- ----- 0.326 ----- 0.561 RESID 85 (R): -0.743 0.421 ----- -0.646 2.345 -0.595 RESID 86 (P): ----- 0.219 ----- -0.423 -0.597 ----- RESID 87 (I): -3.730 0.762 ----- 1.057 1.548 0.159 RESID 88 (K): -7.120 0.298 ----- 0.969 2.085 -0.542 RESID 89 (I): 0.728 0.754 ----- -2.449 0.829 0.547 RESID 90 (Q): 0.397 0.075 ----- -0.125 0.844 0.657 RESID 91 (F): 2.125 -0.184 ----- 0.204 -2.910 0.150 RESID 94 (G): ----- ----- ----- 0.095 ----- ----- RESID 95 (S): -0.370 -0.224 ----- -1.472 1.593 -0.610 RESID 98 (A): ----- 0.184 ----- -0.744 -0.338 ----- RESID 99 (P): ----- -0.185 ----- 0.430 -0.432 ----- RESID 100 (Q): -1.485 0.002 ----- -1.371 0.400 -0.250 DATA CS_STAT_INFO N RMS: 3.108 ppm Count: 72 Average Difference: 0.087 +/- 3.128 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 89 Average Difference: -0.014 +/- 0.352 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: 1.525 ppm Count: 83 Average Difference: -0.282 +/- 1.508 ppm DATA CS_STAT_INFO CB RMS: 1.381 ppm Count: 77 Average Difference: -0.147 +/- 1.382 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 72 Average Difference: -0.040 +/- 0.571 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.204 4.204 4.345 -0.141 RESID 3 (E): CA 57.868 57.868 57.318 0.550 RESID 3 (E): CB 29.724 29.724 29.957 -0.233 RESID 4 (F): N 119.740 119.740 122.616 -2.876 RESID 4 (F): HA 4.424 4.424 4.632 -0.208 RESID 4 (F): CA 59.181 59.181 58.862 0.319 RESID 4 (F): CB 39.244 39.244 40.101 -0.857 RESID 4 (F): H 8.308 8.308 8.424 -0.116 RESID 5 (E): N 121.100 121.100 119.903 1.197 RESID 5 (E): HA 4.143 4.143 4.520 -0.377 RESID 5 (E): CA 57.557 57.557 55.922 1.635 RESID 5 (E): CB 29.709 29.709 30.102 -0.393 RESID 5 (E): H 8.106 8.106 8.402 -0.296 RESID 6 (L): N 122.001 122.001 122.830 -0.829 RESID 6 (L): HA 4.188 4.188 4.252 -0.064 RESID 6 (L): CA 56.559 56.559 54.621 1.938 RESID 6 (L): CB 41.866 41.866 42.493 -0.627 RESID 6 (L): H 8.143 8.143 7.689 0.454 RESID 7 (R): N 120.759 120.759 120.680 0.079 RESID 7 (R): HA 4.195 4.195 4.215 -0.020 RESID 7 (R): CA 57.442 57.442 56.442 1.000 RESID 7 (R): CB 30.154 30.154 30.396 -0.242 RESID 7 (R): H 8.205 8.205 8.465 -0.260 RESID 9 (Q): HA 4.099 4.099 4.430 -0.331 RESID 9 (Q): CA 57.781 57.781 55.321 2.460 RESID 9 (Q): CB 30.151 30.151 30.089 0.062 RESID 10 (Q): N 120.456 120.456 118.194 2.262 RESID 10 (Q): HA 4.163 4.163 4.091 0.072 RESID 10 (Q): CA 57.276 57.276 57.033 0.243 RESID 10 (Q): CB 28.838 28.838 28.680 0.158 RESID 10 (Q): H 8.300 8.300 8.460 -0.160 RESID 11 (A): N 123.706 123.706 120.809 2.897 RESID 11 (A): HA 4.223 4.223 4.388 -0.165 RESID 11 (A): CA 53.647 53.647 51.181 2.466 RESID 11 (A): CB 18.506 18.506 20.856 -2.350 RESID 11 (A): H 8.164 8.164 7.628 0.536 RESID 12 (L): N 120.921 120.921 117.954 2.967 RESID 12 (L): HA 4.194 4.194 4.386 -0.192 RESID 12 (L): CA 56.397 56.397 55.750 0.647 RESID 12 (L): CB 41.917 41.917 42.358 -0.441 RESID 12 (L): H 8.106 8.106 7.934 0.172 RESID 13 (A): N 122.753 122.753 123.233 -0.480 RESID 13 (A): HA 4.241 4.241 4.435 -0.194 RESID 13 (A): CA 53.807 53.807 52.368 1.439 RESID 13 (A): CB 18.459 18.459 19.636 -1.177 RESID 13 (A): H 8.082 8.082 8.608 -0.526 RESID 14 (E): N 117.322 117.322 119.580 -2.258 RESID 14 (E): HA 4.145 4.145 4.618 -0.473 RESID 14 (E): CA 57.792 57.792 56.449 1.343 RESID 14 (E): CB 33.094 33.094 31.635 1.459 RESID 14 (E): H 8.061 8.061 8.110 -0.049 RESID 15 (A): N 124.763 124.763 126.311 -1.548 RESID 15 (A): HA 4.124 4.124 4.625 -0.501 RESID 15 (A): CA 54.878 54.878 51.935 2.943 RESID 15 (A): CB 18.338 18.338 20.774 -2.436 RESID 15 (A): H 8.187 8.187 8.118 0.069 RESID 16 (D): N 116.873 116.873 118.328 -1.455 RESID 16 (D): HA 4.792 4.792 4.785 0.007 RESID 16 (D): CA 55.590 55.590 53.714 1.876 RESID 16 (D): CB 40.570 40.570 43.609 -3.039 RESID 16 (D): H 8.265 8.265 8.469 -0.204 RESID 17 (R): HA 4.622 4.622 4.385 0.237 RESID 17 (R): CA 56.102 56.102 55.968 0.134 RESID 17 (R): CB 31.110 31.110 30.136 0.975 RESID 18 (T): N 116.427 116.427 112.477 3.950 RESID 18 (T): HA 5.705 5.705 5.122 0.583 RESID 18 (T): CA 61.803 61.803 61.250 0.553 RESID 18 (T): CB 71.287 71.287 72.632 -1.345 RESID 18 (T): H 7.746 7.746 7.491 0.255 RESID 19 (L): N 123.139 123.139 124.810 -1.671 RESID 19 (L): HA 5.032 5.032 4.506 0.526 RESID 19 (L): CA 53.216 53.216 53.454 -0.238 RESID 19 (L): CB 45.957 45.957 44.724 1.233 RESID 19 (L): H 9.115 9.115 8.952 0.163 RESID 20 (F): N 123.458 123.458 128.013 -4.555 RESID 20 (F): HA 5.003 5.003 3.886 1.117 RESID 20 (F): CA 56.576 56.576 56.619 -0.043 RESID 20 (F): CB 41.207 41.207 40.723 0.484 RESID 20 (F): H 8.698 8.698 8.179 0.519 RESID 21 (V): N 127.543 127.543 127.641 -0.098 RESID 21 (V): HA 4.477 4.477 5.054 -0.577 RESID 21 (V): CA 60.751 60.751 60.917 -0.166 RESID 21 (V): CB 33.228 33.228 34.351 -1.123 RESID 21 (V): H 8.747 8.747 7.908 0.839 RESID 22 (G): N 112.849 112.849 112.423 0.426 RESID 22 (G): CA 43.109 43.109 43.152 -0.043 RESID 22 (G): H 9.050 9.050 9.297 -0.247 RESID 23 (N): N 116.374 116.374 115.610 0.764 RESID 23 (N): HA 4.443 4.443 4.422 0.021 RESID 23 (N): CA 53.356 53.356 53.786 -0.430 RESID 23 (N): CB 38.951 38.951 38.116 0.835 RESID 23 (N): H 8.775 8.775 8.214 0.561 RESID 24 (L): N 113.779 113.779 117.940 -4.161 RESID 24 (L): HA 4.165 4.165 4.234 -0.069 RESID 24 (L): CA 53.988 53.988 55.435 -1.447 RESID 24 (L): CB 42.470 42.470 42.483 -0.013 RESID 24 (L): H 7.484 7.484 7.419 0.065 RESID 25 (E): N 125.494 125.494 119.197 6.297 RESID 25 (E): HA 4.237 4.237 4.395 -0.158 RESID 25 (E): CA 56.922 56.922 56.351 0.571 RESID 25 (E): CB 30.184 30.184 31.583 -1.399 RESID 25 (E): H 8.614 8.614 8.592 0.022 RESID 26 (T): N 117.323 117.323 113.368 3.955 RESID 26 (T): HA 3.929 3.929 4.100 -0.171 RESID 26 (T): CA 65.338 65.338 64.871 0.467 RESID 26 (T): CB 68.869 68.869 68.919 -0.050 RESID 26 (T): H 8.446 8.446 8.510 -0.064 RESID 27 (K): N 116.583 116.583 121.147 -4.564 RESID 27 (K): HA 3.969 3.969 4.472 -0.503 RESID 27 (K): CA 57.154 57.154 54.340 2.814 RESID 27 (K): CB 31.640 31.640 32.336 -0.696 RESID 27 (K): H 7.815 7.815 7.999 -0.184 RESID 28 (V): N 119.890 119.890 120.649 -0.759 RESID 28 (V): HA 3.688 3.688 4.100 -0.412 RESID 28 (V): CA 65.494 65.494 63.045 2.449 RESID 28 (V): CB 31.235 31.235 32.500 -1.265 RESID 28 (V): H 7.729 7.729 7.359 0.370 RESID 29 (T): N 115.174 115.174 114.690 0.484 RESID 29 (T): HA 4.710 4.710 4.720 -0.010 RESID 29 (T): CA 58.801 58.801 60.782 -1.981 RESID 29 (T): CB 72.384 72.384 71.177 1.206 RESID 29 (T): H 6.839 6.839 7.904 -1.065 RESID 30 (E): N 120.999 120.999 121.020 -0.021 RESID 30 (E): HA 3.649 3.649 3.943 -0.294 RESID 30 (E): CA 60.107 60.107 60.218 -0.111 RESID 30 (E): CB 29.268 29.268 29.342 -0.074 RESID 30 (E): H 9.362 9.362 8.965 0.397 RESID 31 (E): N 117.782 117.782 119.297 -1.515 RESID 31 (E): HA 4.057 4.057 4.100 -0.043 RESID 31 (E): CA 60.557 60.557 59.105 1.452 RESID 31 (E): CB 28.222 28.222 29.124 -0.902 RESID 31 (E): H 8.855 8.855 8.800 0.055 RESID 32 (L): N 122.456 122.456 121.279 1.177 RESID 32 (L): HA 4.294 4.294 4.170 0.124 RESID 32 (L): CA 58.180 58.180 57.782 0.398 RESID 32 (L): CB 42.307 42.307 41.593 0.714 RESID 32 (L): H 7.873 7.873 7.590 0.283 RESID 33 (L): N 116.678 116.678 119.653 -2.975 RESID 33 (L): HA 4.143 4.143 3.767 0.376 RESID 33 (L): CA 57.557 57.557 58.224 -0.667 RESID 33 (L): CB 42.668 42.668 41.613 1.055 RESID 33 (L): H 7.705 7.705 8.102 -0.397 RESID 34 (F): N 121.458 121.458 119.858 1.600 RESID 34 (F): HA 3.787 3.787 4.149 -0.362 RESID 34 (F): CA 62.606 62.606 62.164 0.442 RESID 34 (F): CB 39.466 39.466 39.210 0.256 RESID 34 (F): H 9.047 9.047 8.733 0.314 RESID 35 (E): N 117.448 117.448 119.883 -2.435 RESID 35 (E): HA 4.081 4.081 4.043 0.038 RESID 35 (E): CA 59.195 59.195 59.130 0.065 RESID 35 (E): CB 29.744 29.744 29.429 0.315 RESID 35 (E): H 7.937 7.937 7.910 0.027 RESID 36 (L): N 119.947 119.947 119.060 0.887 RESID 36 (L): HA 4.144 4.144 4.104 0.040 RESID 36 (L): CA 57.880 57.880 57.337 0.543 RESID 36 (L): CB 43.212 43.212 42.099 1.113 RESID 36 (L): H 8.247 8.247 8.037 0.210 RESID 37 (F): N 114.426 114.426 116.996 -2.570 RESID 37 (F): HA 4.032 4.032 4.355 -0.323 RESID 37 (F): CA 62.338 62.338 59.467 2.871 RESID 37 (F): CB 37.658 37.658 37.776 -0.118 RESID 37 (F): H 8.854 8.854 8.205 0.649 RESID 38 (H): CB 28.380 28.380 29.945 -1.565 RESID 39 (Q): N 116.348 116.348 116.184 0.164 RESID 39 (Q): HA 4.087 4.087 4.009 0.078 RESID 39 (Q): CA 58.184 58.184 56.279 1.905 RESID 39 (Q): CB 29.694 29.694 28.351 1.343 RESID 39 (Q): H 7.461 7.461 7.864 -0.403 RESID 40 (A): N 118.672 118.672 118.612 0.060 RESID 40 (A): HA 4.451 4.451 4.407 0.044 RESID 40 (A): CA 51.865 51.865 52.266 -0.401 RESID 40 (A): CB 20.137 20.137 19.844 0.293 RESID 40 (A): H 8.045 8.045 7.427 0.618 RESID 41 (G): N 108.455 108.455 106.805 1.650 RESID 41 (G): CA 44.335 44.335 44.430 -0.095 RESID 41 (G): H 7.644 7.644 7.411 0.233 RESID 43 (V): HA 3.826 3.826 4.374 -0.548 RESID 43 (V): CA 61.767 61.767 60.678 1.089 RESID 43 (V): CB 34.452 34.452 34.603 -0.151 RESID 44 (I): N 124.415 124.415 123.837 0.578 RESID 44 (I): HA 4.165 4.165 4.283 -0.118 RESID 44 (I): CA 61.615 61.615 63.241 -1.626 RESID 44 (I): CB 37.807 37.807 38.416 -0.609 RESID 44 (I): H 8.882 8.882 9.026 -0.144 RESID 45 (K): N 116.560 116.560 117.971 -1.411 RESID 45 (K): HA 4.675 4.675 4.702 -0.027 RESID 45 (K): CA 55.730 55.730 55.383 0.347 RESID 45 (K): CB 35.879 35.879 35.316 0.563 RESID 45 (K): H 7.466 7.466 7.631 -0.165 RESID 46 (V): N 122.821 122.821 119.374 3.447 RESID 46 (V): HA 4.728 4.728 4.779 -0.051 RESID 46 (V): CA 61.005 61.005 60.705 0.300 RESID 46 (V): CB 34.728 34.728 34.630 0.098 RESID 46 (V): H 8.662 8.662 8.447 0.215 RESID 47 (K): N 125.397 125.397 126.385 -0.988 RESID 47 (K): HA 4.893 4.893 4.894 -0.001 RESID 47 (K): CA 53.717 53.717 54.384 -0.667 RESID 47 (K): CB 36.707 36.707 35.338 1.369 RESID 47 (K): H 8.641 8.641 9.238 -0.597 RESID 48 (I): N 129.131 129.131 127.949 1.182 RESID 48 (I): HA 4.812 4.812 4.553 0.259 RESID 48 (I): CA 58.595 58.595 57.369 1.226 RESID 48 (I): CB 39.278 39.278 38.760 0.518 RESID 48 (I): H 9.727 9.727 8.325 1.402 RESID 49 (P): HA 4.376 4.376 4.635 -0.259 RESID 49 (P): CA 62.653 62.653 62.079 0.574 RESID 49 (P): CB 33.096 33.096 32.820 0.276 RESID 50 (K): N 117.247 117.247 118.149 -0.902 RESID 50 (K): HA 4.920 4.920 4.383 0.537 RESID 50 (K): CA 53.878 53.878 55.861 -1.982 RESID 50 (K): CB 36.073 36.073 35.433 0.640 RESID 50 (K): H 8.290 8.290 8.099 0.191 RESID 51 (D): N 121.090 121.090 125.830 -4.740 RESID 51 (D): HA 4.642 4.642 4.474 0.168 RESID 51 (D): CA 52.265 52.265 54.872 -2.607 RESID 51 (D): CB 41.700 41.700 42.782 -1.082 RESID 51 (D): H 8.867 8.867 8.676 0.191 RESID 52 (K): N 118.114 118.114 121.294 -3.180 RESID 52 (K): HA 4.137 4.137 4.083 0.054 RESID 52 (K): CA 58.561 58.561 58.417 0.144 RESID 52 (K): CB 31.724 31.724 32.133 -0.409 RESID 52 (K): H 8.571 8.571 8.588 -0.017 RESID 53 (D): N 118.925 118.925 117.343 1.582 RESID 53 (D): HA 4.822 4.822 4.668 0.154 RESID 53 (D): CA 54.070 54.070 53.330 0.740 RESID 53 (D): CB 41.632 41.632 41.260 0.373 RESID 53 (D): H 8.201 8.201 8.250 -0.049 RESID 54 (G): N 108.767 108.767 107.588 1.179 RESID 54 (G): CA 45.294 45.294 45.109 0.184 RESID 54 (G): H 8.292 8.292 7.720 0.572 RESID 55 (K): N 123.673 123.673 119.479 4.194 RESID 55 (K): HA 4.664 4.664 4.785 -0.121 RESID 55 (K): CA 53.737 53.737 53.077 0.660 RESID 55 (K): CB 31.779 31.779 34.604 -2.825 RESID 55 (K): H 8.379 8.379 7.800 0.579 RESID 56 (P): HA 4.523 4.523 4.427 0.096 RESID 56 (P): CA 63.238 63.238 63.475 -0.237 RESID 56 (P): CB 32.665 32.665 31.547 1.117 RESID 57 (K): N 121.544 121.544 116.255 5.289 RESID 57 (K): HA 4.263 4.263 4.070 0.193 RESID 57 (K): CA 55.289 55.289 57.425 -2.136 RESID 57 (K): CB 32.036 32.036 30.587 1.449 RESID 57 (K): H 8.285 8.285 8.265 0.020 RESID 58 (Q): N 115.383 115.383 112.873 2.510 RESID 58 (Q): HA 4.346 4.346 4.006 0.340 RESID 58 (Q): CA 56.030 56.030 56.779 -0.749 RESID 58 (Q): CB 27.422 27.422 27.386 0.036 RESID 58 (Q): H 8.023 8.023 8.569 -0.546 RESID 59 (F): N 114.807 114.807 113.951 0.856 RESID 59 (F): HA 5.138 5.138 5.428 -0.290 RESID 59 (F): CA 54.994 54.994 56.285 -1.291 RESID 59 (F): CB 42.199 42.199 42.167 0.032 RESID 59 (F): H 7.020 7.020 7.860 -0.840 RESID 60 (A): N 116.568 116.568 120.573 -4.005 RESID 60 (A): HA 5.037 5.037 4.412 0.625 RESID 60 (A): CA 49.032 49.032 51.843 -2.811 RESID 60 (A): CB 25.505 25.505 21.953 3.553 RESID 60 (A): H 8.651 8.651 8.872 -0.221 RESID 61 (F): N 115.303 115.303 115.682 -0.379 RESID 61 (F): HA 5.556 5.556 5.515 0.041 RESID 61 (F): CA 55.844 55.844 56.934 -1.091 RESID 61 (F): CB 41.864 41.864 44.737 -2.873 RESID 61 (F): H 8.693 8.693 8.862 -0.169 RESID 62 (V): N 123.431 123.431 120.415 3.016 RESID 62 (V): HA 4.214 4.214 4.602 -0.388 RESID 62 (V): CA 61.261 61.261 60.715 0.546 RESID 62 (V): CB 34.004 34.004 34.876 -0.872 RESID 62 (V): H 8.919 8.919 8.590 0.329 RESID 63 (N): N 124.921 124.921 126.996 -2.075 RESID 63 (N): HA 5.405 5.405 5.130 0.275 RESID 63 (N): CA 51.879 51.879 54.036 -2.157 RESID 63 (N): CB 41.433 41.433 40.007 1.426 RESID 63 (N): H 8.739 8.739 8.612 0.127 RESID 64 (F): N 124.871 124.871 124.551 0.320 RESID 64 (F): H 9.366 9.366 9.010 0.356 RESID 71 (P): HA 4.337 4.337 4.762 -0.425 RESID 71 (P): CA 65.335 65.335 62.861 2.474 RESID 72 (Y): N 117.100 117.100 128.531 -11.431 RESID 72 (Y): HA 4.417 4.417 4.002 0.415 RESID 72 (Y): CA 60.059 60.059 62.174 -2.115 RESID 72 (Y): CB 38.417 38.417 38.418 -0.001 RESID 72 (Y): H 6.552 6.552 8.930 -2.378 RESID 73 (A): N 120.670 120.670 120.838 -0.168 RESID 73 (A): HA 3.689 3.689 4.195 -0.506 RESID 73 (A): CA 55.419 55.419 54.620 0.799 RESID 73 (A): CB 19.298 19.298 18.284 1.014 RESID 73 (A): H 8.655 8.655 8.495 0.160 RESID 74 (M): N 114.988 114.988 118.195 -3.207 RESID 74 (M): HA 3.976 3.976 4.242 -0.266 RESID 74 (M): CA 59.048 59.048 58.076 0.972 RESID 74 (M): CB 31.881 31.881 32.719 -0.838 RESID 74 (M): H 7.871 7.871 8.264 -0.393 RESID 75 (N): N 115.658 115.658 116.795 -1.137 RESID 75 (N): HA 4.461 4.461 4.661 -0.200 RESID 75 (N): CA 55.695 55.695 55.032 0.662 RESID 75 (N): CB 38.867 38.867 39.736 -0.869 RESID 75 (N): H 7.672 7.672 7.637 0.035 RESID 76 (L): N 119.070 119.070 120.216 -1.146 RESID 76 (L): HA 4.093 4.093 4.301 -0.208 RESID 76 (L): CA 57.186 57.186 57.231 -0.045 RESID 76 (L): CB 44.334 44.334 42.690 1.644 RESID 76 (L): H 8.314 8.314 7.912 0.402 RESID 77 (L): HA 4.460 4.460 4.499 -0.039 RESID 77 (L): CA 54.368 54.368 54.842 -0.474 RESID 77 (L): CB 43.182 43.182 41.993 1.189 RESID 78 (N): N 117.194 117.194 118.552 -1.358 RESID 78 (N): HA 4.344 4.344 4.489 -0.145 RESID 78 (N): CA 55.572 55.572 54.502 1.070 RESID 78 (N): CB 37.867 37.867 37.436 0.431 RESID 78 (N): H 7.365 7.365 8.204 -0.839 RESID 79 (G): N 113.761 113.761 106.462 7.299 RESID 79 (G): CA 45.708 45.708 44.788 0.920 RESID 79 (G): H 7.984 7.984 8.367 -0.383 RESID 80 (I): N 120.929 120.929 116.628 4.301 RESID 80 (I): HA 4.014 4.014 4.591 -0.577 RESID 80 (I): CA 61.916 61.916 60.114 1.802 RESID 80 (I): CB 37.786 37.786 41.059 -3.273 RESID 80 (I): H 7.608 7.608 7.320 0.288 RESID 81 (K): N 123.780 123.780 124.206 -0.426 RESID 81 (K): HA 4.373 4.373 4.461 -0.088 RESID 81 (K): CA 56.191 56.191 55.964 0.227 RESID 81 (K): CB 33.566 33.566 33.551 0.015 RESID 81 (K): H 8.403 8.403 8.160 0.243 RESID 82 (L): N 123.379 123.379 121.305 2.074 RESID 82 (L): H 8.005 8.005 8.301 -0.296 RESID 83 (Y): HA 4.017 4.017 4.698 -0.681 RESID 83 (Y): CA 59.067 59.067 57.002 2.065 RESID 83 (Y): CB 35.388 35.388 38.781 -3.393 RESID 84 (G): N 101.910 101.910 107.349 -5.439 RESID 84 (G): CA 45.257 45.257 45.522 -0.265 RESID 84 (G): H 8.529 8.529 8.118 0.411 RESID 85 (R): N 122.603 122.603 122.145 0.458 RESID 85 (R): HA 5.097 5.097 4.719 0.378 RESID 85 (R): CA 52.822 52.822 53.327 -0.505 RESID 85 (R): CB 33.098 33.098 31.014 2.084 RESID 85 (R): H 7.702 7.702 8.027 -0.325 RESID 86 (P): HA 4.574 4.574 4.373 0.201 RESID 86 (P): CA 61.715 61.715 62.047 -0.332 RESID 86 (P): CB 31.935 31.935 32.373 -0.438 RESID 87 (I): N 121.380 121.380 126.160 -4.780 RESID 87 (I): HA 4.604 4.604 3.797 0.807 RESID 87 (I): CA 62.152 62.152 61.156 0.996 RESID 87 (I): CB 38.662 38.662 36.745 1.917 RESID 87 (I): H 8.704 8.704 8.537 0.167 RESID 88 (K): N 123.494 123.494 129.546 -6.052 RESID 88 (K): HA 4.953 4.953 4.689 0.264 RESID 88 (K): CA 54.448 54.448 53.882 0.566 RESID 88 (K): CB 34.341 34.341 33.940 0.401 RESID 88 (K): H 7.937 7.937 9.032 -1.095 RESID 89 (I): N 127.611 127.611 127.563 0.048 RESID 89 (I): HA 5.085 5.085 4.770 0.315 RESID 89 (I): CA 60.925 60.925 61.440 -0.515 RESID 89 (I): CB 39.108 39.108 39.556 -0.447 RESID 89 (I): H 8.854 8.854 8.914 -0.060 RESID 90 (Q): N 124.381 124.381 123.400 0.981 RESID 90 (Q): HA 4.747 4.747 4.704 0.043 RESID 90 (Q): CA 54.322 54.322 53.416 0.906 RESID 90 (Q): CB 33.776 33.776 33.278 0.498 RESID 90 (Q): H 9.485 9.485 9.089 0.396 RESID 91 (F): N 121.091 121.091 117.897 3.194 RESID 91 (F): HA 4.645 4.645 4.979 -0.335 RESID 91 (F): CA 57.696 57.696 55.988 1.708 RESID 91 (F): CB 39.457 39.457 41.241 -1.784 RESID 91 (F): H 8.680 8.680 8.244 0.436 RESID 94 (G): CA 45.240 45.240 45.031 0.209 RESID 95 (S): N 114.823 114.823 117.417 -2.594 RESID 95 (S): HA 4.018 4.018 4.744 -0.726 RESID 95 (S): CA 57.341 57.341 57.639 -0.298 RESID 95 (S): CB 64.102 64.102 65.251 -1.149 RESID 95 (S): H 8.048 8.048 8.440 -0.392 RESID 98 (A): HA 4.525 4.525 4.666 -0.141 RESID 98 (A): CA 50.298 50.298 50.670 -0.372 RESID 98 (A): CB 18.359 18.359 19.411 -1.052 RESID 99 (P): HA 4.407 4.407 4.590 -0.183 RESID 99 (P): CA 63.189 63.189 63.000 0.189 RESID 99 (P): CB 32.066 32.066 33.019 -0.953 RESID 100 (Q): N 121.060 121.060 119.735 1.325 RESID 100 (Q): HA 4.342 4.342 4.330 0.012 RESID 100 (Q): CA 55.418 55.418 57.474 -2.056 RESID 100 (Q): CB 29.837 29.837 28.825 1.012 RESID 100 (Q): H 8.551 8.551 8.724 -0.173 N HA C CA CB H RESID 4 (F): -2.876 -0.208 ----- 0.319 -0.857 -0.116 RESID 5 (E): 1.197 -0.377 ----- 1.635 -0.393 -0.296 RESID 6 (L): -0.829 -0.064 ----- 1.938 -0.627 0.454 RESID 7 (R): 0.079 -0.020 ----- 1.000 -0.242 -0.260 RESID 9 (Q): ----- -0.331 ----- 2.460 0.062 ----- RESID 10 (Q): 2.262 0.072 ----- 0.243 0.158 -0.160 RESID 11 (A): 2.897 -0.165 ----- 2.466 -2.350 0.536 RESID 12 (L): 2.967 -0.192 ----- 0.647 -0.441 0.172 RESID 13 (A): -0.480 -0.194 ----- 1.439 -1.177 -0.526 RESID 14 (E): -2.258 -0.473 ----- 1.343 1.459 -0.049 RESID 15 (A): -1.548 -0.501 ----- 2.943 -2.436 0.069 RESID 16 (D): -1.455 0.007 ----- 1.876 -3.039 -0.204 RESID 17 (R): ----- 0.237 ----- 0.134 0.975 ----- RESID 18 (T): 3.950 0.583 ----- 0.553 -1.345 0.255 RESID 19 (L): -1.671 0.526 ----- -0.238 1.233 0.163 RESID 20 (F): -4.555 1.117 ----- -0.043 0.484 0.519 RESID 21 (V): -0.098 -0.577 ----- -0.166 -1.123 0.839 RESID 22 (G): 0.426 ----- ----- -0.043 ----- -0.247 RESID 23 (N): 0.764 0.021 ----- -0.430 0.835 0.561 RESID 24 (L): -4.161 -0.069 ----- -1.447 -0.013 0.065 RESID 25 (E): 6.297 -0.158 ----- 0.571 -1.399 0.022 RESID 26 (T): 3.955 -0.171 ----- 0.467 -0.050 -0.064 RESID 27 (K): -4.564 -0.503 ----- 2.814 -0.696 -0.184 RESID 28 (V): -0.759 -0.412 ----- 2.449 -1.265 0.370 RESID 29 (T): 0.484 -0.010 ----- -1.981 1.206 -1.065 RESID 30 (E): -0.021 -0.294 ----- -0.111 -0.074 0.397 RESID 31 (E): -1.515 -0.043 ----- 1.452 -0.902 0.055 RESID 32 (L): 1.177 0.124 ----- 0.398 0.714 0.283 RESID 33 (L): -2.975 0.376 ----- -0.667 1.055 -0.397 RESID 34 (F): 1.600 -0.362 ----- 0.442 0.256 0.314 RESID 35 (E): -2.435 0.038 ----- 0.065 0.315 0.027 RESID 36 (L): 0.887 0.040 ----- 0.543 1.113 0.210 RESID 37 (F): -2.570 -0.323 ----- 2.871 -0.118 0.649 RESID 38 (H): ----- ----- ----- ----- -1.565 ----- RESID 39 (Q): 0.164 0.078 ----- 1.905 1.343 -0.403 RESID 40 (A): 0.060 0.044 ----- -0.401 0.293 0.618 RESID 41 (G): 1.650 ----- ----- -0.095 ----- 0.233 RESID 43 (V): ----- -0.548 ----- 1.089 -0.151 ----- RESID 44 (I): 0.578 -0.118 ----- -1.626 -0.609 -0.144 RESID 45 (K): -1.411 -0.027 ----- 0.347 0.563 -0.165 RESID 46 (V): 3.447 -0.051 ----- 0.300 0.098 0.215 RESID 47 (K): -0.988 -0.001 ----- -0.667 1.369 -0.597 RESID 48 (I): 1.182 0.259 ----- 1.226 0.518 1.402 RESID 49 (P): ----- -0.259 ----- 0.574 0.276 ----- RESID 50 (K): -0.902 0.537 ----- -1.982 0.640 0.191 RESID 51 (D): -4.740 0.168 ----- -2.607 -1.082 0.191 RESID 52 (K): -3.180 0.054 ----- 0.144 -0.409 -0.017 RESID 53 (D): 1.582 0.154 ----- 0.740 0.373 -0.049 RESID 54 (G): 1.179 ----- ----- 0.184 ----- 0.572 RESID 55 (K): 4.194 -0.121 ----- 0.660 -2.825 0.579 RESID 56 (P): ----- 0.096 ----- -0.237 1.117 ----- RESID 57 (K): 5.289 0.193 ----- -2.136 1.449 0.020 RESID 58 (Q): 2.510 0.340 ----- -0.749 0.036 -0.546 RESID 59 (F): 0.856 -0.290 ----- -1.291 0.032 -0.840 RESID 60 (A): -4.005 0.625 ----- -2.811 3.553 -0.221 RESID 61 (F): -0.379 0.041 ----- -1.091 -2.873 -0.169 RESID 62 (V): 3.016 -0.388 ----- 0.546 -0.872 0.329 RESID 63 (N): -2.075 0.275 ----- -2.157 1.426 0.127 RESID 64 (F): 0.320 ----- ----- ----- ----- 0.356 RESID 71 (P): ----- -0.425 ----- 2.474 ----- ----- RESID 72 (Y): -11.431 0.415 ----- -2.115 -0.001 -2.378 RESID 73 (A): -0.168 -0.506 ----- 0.799 1.014 0.160 RESID 74 (M): -3.207 -0.266 ----- 0.972 -0.838 -0.393 RESID 75 (N): -1.137 -0.200 ----- 0.662 -0.869 0.035 RESID 76 (L): -1.146 -0.208 ----- -0.045 1.644 0.402 RESID 77 (L): ----- -0.039 ----- -0.474 1.189 ----- RESID 78 (N): -1.358 -0.145 ----- 1.070 0.431 -0.839 RESID 79 (G): 7.299 ----- ----- 0.920 ----- -0.383 RESID 80 (I): 4.301 -0.577 ----- 1.802 -3.273 0.288 RESID 81 (K): -0.426 -0.088 ----- 0.227 0.015 0.243 RESID 82 (L): 2.074 ----- ----- ----- ----- -0.296 RESID 83 (Y): ----- -0.681 ----- 2.065 -3.393 ----- RESID 84 (G): -5.439 ----- ----- -0.265 ----- 0.411 RESID 85 (R): 0.458 0.378 ----- -0.505 2.084 -0.325 RESID 86 (P): ----- 0.201 ----- -0.332 -0.438 ----- RESID 87 (I): -4.780 0.807 ----- 0.996 1.917 0.167 RESID 88 (K): -6.052 0.264 ----- 0.566 0.401 -1.095 RESID 89 (I): 0.048 0.315 ----- -0.515 -0.447 -0.060 RESID 90 (Q): 0.981 0.043 ----- 0.906 0.498 0.396 RESID 91 (F): 3.194 -0.335 ----- 1.708 -1.784 0.436 RESID 94 (G): ----- ----- ----- 0.209 ----- ----- RESID 95 (S): -2.594 -0.726 ----- -0.298 -1.149 -0.392 RESID 98 (A): ----- -0.141 ----- -0.372 -1.052 ----- RESID 99 (P): ----- -0.183 ----- 0.189 -0.953 ----- RESID 100 (Q): 1.325 0.012 ----- -2.056 1.012 -0.173 DATA CS_STAT_INFO N RMS: 3.061 ppm Count: 72 Average Difference: 0.216 +/- 3.075 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 89 Average Difference: 0.033 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.319 ppm Count: 83 Average Difference: -0.301 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 1.305 ppm Count: 77 Average Difference: 0.133 +/- 1.307 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 72 Average Difference: -0.004 +/- 0.517 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.204 4.204 4.430 -0.226 RESID 3 (E): CA 57.868 57.868 56.205 1.663 RESID 3 (E): CB 29.724 29.724 29.670 0.054 RESID 4 (F): N 119.740 119.740 126.700 -6.960 RESID 4 (F): HA 4.424 4.424 4.626 -0.202 RESID 4 (F): CA 59.181 59.181 58.591 0.590 RESID 4 (F): CB 39.244 39.244 40.311 -1.067 RESID 4 (F): H 8.308 8.308 8.673 -0.365 RESID 5 (E): N 121.100 121.100 119.287 1.813 RESID 5 (E): HA 4.143 4.143 4.463 -0.320 RESID 5 (E): CA 57.557 57.557 55.814 1.743 RESID 5 (E): CB 29.709 29.709 30.005 -0.296 RESID 5 (E): H 8.106 8.106 8.309 -0.203 RESID 6 (L): N 122.001 122.001 121.417 0.584 RESID 6 (L): HA 4.188 4.188 4.190 -0.002 RESID 6 (L): CA 56.559 56.559 54.560 1.999 RESID 6 (L): CB 41.866 41.866 42.471 -0.605 RESID 6 (L): H 8.143 8.143 7.634 0.509 RESID 7 (R): N 120.759 120.759 120.887 -0.128 RESID 7 (R): HA 4.195 4.195 4.594 -0.399 RESID 7 (R): CA 57.442 57.442 55.484 1.958 RESID 7 (R): CB 30.154 30.154 30.933 -0.779 RESID 7 (R): H 8.205 8.205 8.548 -0.343 RESID 9 (Q): HA 4.099 4.099 4.222 -0.123 RESID 9 (Q): CA 57.781 57.781 55.881 1.900 RESID 9 (Q): CB 30.151 30.151 29.630 0.521 RESID 10 (Q): N 120.456 120.456 118.066 2.390 RESID 10 (Q): HA 4.163 4.163 4.012 0.151 RESID 10 (Q): CA 57.276 57.276 57.403 -0.127 RESID 10 (Q): CB 28.838 28.838 28.924 -0.086 RESID 10 (Q): H 8.300 8.300 8.584 -0.284 RESID 11 (A): N 123.706 123.706 119.699 4.007 RESID 11 (A): HA 4.223 4.223 4.379 -0.156 RESID 11 (A): CA 53.647 53.647 51.169 2.478 RESID 11 (A): CB 18.506 18.506 20.082 -1.576 RESID 11 (A): H 8.164 8.164 7.533 0.631 RESID 12 (L): N 120.921 120.921 120.106 0.815 RESID 12 (L): HA 4.194 4.194 4.535 -0.341 RESID 12 (L): CA 56.397 56.397 54.717 1.680 RESID 12 (L): CB 41.917 41.917 42.031 -0.114 RESID 12 (L): H 8.106 8.106 8.326 -0.220 RESID 13 (A): N 122.753 122.753 123.414 -0.661 RESID 13 (A): HA 4.241 4.241 4.601 -0.360 RESID 13 (A): CA 53.807 53.807 51.541 2.266 RESID 13 (A): CB 18.459 18.459 21.170 -2.711 RESID 13 (A): H 8.082 8.082 8.102 -0.020 RESID 14 (E): N 117.322 117.322 119.329 -2.007 RESID 14 (E): HA 4.145 4.145 4.692 -0.547 RESID 14 (E): CA 57.792 57.792 55.245 2.547 RESID 14 (E): CB 33.094 33.094 33.204 -0.110 RESID 14 (E): H 8.061 8.061 8.810 -0.749 RESID 15 (A): N 124.763 124.763 123.047 1.716 RESID 15 (A): HA 4.124 4.124 4.689 -0.565 RESID 15 (A): CA 54.878 54.878 51.580 3.298 RESID 15 (A): CB 18.338 18.338 20.208 -1.870 RESID 15 (A): H 8.187 8.187 8.346 -0.159 RESID 16 (D): N 116.873 116.873 122.348 -5.475 RESID 16 (D): HA 4.792 4.792 4.957 -0.165 RESID 16 (D): CA 55.590 55.590 53.934 1.656 RESID 16 (D): CB 40.570 40.570 43.842 -3.272 RESID 16 (D): H 8.265 8.265 8.728 -0.463 RESID 17 (R): HA 4.622 4.622 4.575 0.047 RESID 17 (R): CA 56.102 56.102 55.852 0.249 RESID 17 (R): CB 31.110 31.110 30.919 0.191 RESID 18 (T): N 116.427 116.427 114.907 1.520 RESID 18 (T): HA 5.705 5.705 5.094 0.611 RESID 18 (T): CA 61.803 61.803 61.594 0.209 RESID 18 (T): CB 71.287 71.287 70.988 0.299 RESID 18 (T): H 7.746 7.746 8.283 -0.537 RESID 19 (L): N 123.139 123.139 127.766 -4.627 RESID 19 (L): HA 5.032 5.032 4.723 0.309 RESID 19 (L): CA 53.216 53.216 53.649 -0.433 RESID 19 (L): CB 45.957 45.957 44.859 1.098 RESID 19 (L): H 9.115 9.115 9.240 -0.125 RESID 20 (F): N 123.458 123.458 127.031 -3.573 RESID 20 (F): HA 5.003 5.003 4.279 0.724 RESID 20 (F): CA 56.576 56.576 57.543 -0.967 RESID 20 (F): CB 41.207 41.207 41.094 0.113 RESID 20 (F): H 8.698 8.698 8.158 0.540 RESID 21 (V): N 127.543 127.543 126.358 1.185 RESID 21 (V): HA 4.477 4.477 5.028 -0.551 RESID 21 (V): CA 60.751 60.751 61.029 -0.278 RESID 21 (V): CB 33.228 33.228 35.050 -1.822 RESID 21 (V): H 8.747 8.747 7.624 1.123 RESID 22 (G): N 112.849 112.849 111.938 0.911 RESID 22 (G): CA 43.109 43.109 43.367 -0.258 RESID 22 (G): H 9.050 9.050 9.256 -0.206 RESID 23 (N): N 116.374 116.374 115.344 1.030 RESID 23 (N): HA 4.443 4.443 4.400 0.043 RESID 23 (N): CA 53.356 53.356 54.258 -0.902 RESID 23 (N): CB 38.951 38.951 38.357 0.594 RESID 23 (N): H 8.775 8.775 8.300 0.475 RESID 24 (L): N 113.779 113.779 119.616 -5.837 RESID 24 (L): HA 4.165 4.165 4.275 -0.110 RESID 24 (L): CA 53.988 53.988 55.589 -1.601 RESID 24 (L): CB 42.470 42.470 41.800 0.670 RESID 24 (L): H 7.484 7.484 7.592 -0.108 RESID 25 (E): N 125.494 125.494 121.534 3.960 RESID 25 (E): HA 4.237 4.237 4.158 0.079 RESID 25 (E): CA 56.922 56.922 58.325 -1.403 RESID 25 (E): CB 30.184 30.184 30.215 -0.031 RESID 25 (E): H 8.614 8.614 8.920 -0.306 RESID 26 (T): N 117.323 117.323 114.089 3.234 RESID 26 (T): HA 3.929 3.929 4.086 -0.157 RESID 26 (T): CA 65.338 65.338 64.905 0.433 RESID 26 (T): CB 68.869 68.869 69.191 -0.322 RESID 26 (T): H 8.446 8.446 8.510 -0.064 RESID 27 (K): N 116.583 116.583 119.177 -2.594 RESID 27 (K): HA 3.969 3.969 4.510 -0.541 RESID 27 (K): CA 57.154 57.154 54.701 2.453 RESID 27 (K): CB 31.640 31.640 31.991 -0.351 RESID 27 (K): H 7.815 7.815 8.019 -0.204 RESID 28 (V): N 119.890 119.890 120.961 -1.071 RESID 28 (V): HA 3.688 3.688 4.053 -0.365 RESID 28 (V): CA 65.494 65.494 63.151 2.342 RESID 28 (V): CB 31.235 31.235 32.607 -1.372 RESID 28 (V): H 7.729 7.729 7.248 0.481 RESID 29 (T): N 115.174 115.174 112.422 2.752 RESID 29 (T): HA 4.710 4.710 4.586 0.124 RESID 29 (T): CA 58.801 58.801 60.855 -2.054 RESID 29 (T): CB 72.384 72.384 71.785 0.599 RESID 29 (T): H 6.839 6.839 7.804 -0.965 RESID 30 (E): N 120.999 120.999 120.301 0.698 RESID 30 (E): HA 3.649 3.649 3.970 -0.321 RESID 30 (E): CA 60.107 60.107 59.908 0.199 RESID 30 (E): CB 29.268 29.268 29.326 -0.058 RESID 30 (E): H 9.362 9.362 8.924 0.438 RESID 31 (E): N 117.782 117.782 119.360 -1.578 RESID 31 (E): HA 4.057 4.057 4.143 -0.086 RESID 31 (E): CA 60.557 60.557 59.221 1.336 RESID 31 (E): CB 28.222 28.222 29.264 -1.042 RESID 31 (E): H 8.855 8.855 8.559 0.296 RESID 32 (L): N 122.456 122.456 121.553 0.903 RESID 32 (L): HA 4.294 4.294 4.132 0.162 RESID 32 (L): CA 58.180 58.180 57.739 0.441 RESID 32 (L): CB 42.307 42.307 41.982 0.325 RESID 32 (L): H 7.873 7.873 7.470 0.403 RESID 33 (L): N 116.678 116.678 118.806 -2.128 RESID 33 (L): HA 4.143 4.143 4.029 0.114 RESID 33 (L): CA 57.557 57.557 58.179 -0.622 RESID 33 (L): CB 42.668 42.668 41.625 1.043 RESID 33 (L): H 7.705 7.705 8.106 -0.401 RESID 34 (F): N 121.458 121.458 120.547 0.911 RESID 34 (F): HA 3.787 3.787 4.121 -0.334 RESID 34 (F): CA 62.606 62.606 62.080 0.526 RESID 34 (F): CB 39.466 39.466 39.304 0.162 RESID 34 (F): H 9.047 9.047 8.491 0.556 RESID 35 (E): N 117.448 117.448 119.579 -2.131 RESID 35 (E): HA 4.081 4.081 4.108 -0.027 RESID 35 (E): CA 59.195 59.195 58.848 0.347 RESID 35 (E): CB 29.744 29.744 29.857 -0.113 RESID 35 (E): H 7.937 7.937 8.163 -0.226 RESID 36 (L): N 119.947 119.947 119.590 0.357 RESID 36 (L): HA 4.144 4.144 4.261 -0.117 RESID 36 (L): CA 57.880 57.880 56.928 0.952 RESID 36 (L): CB 43.212 43.212 42.602 0.610 RESID 36 (L): H 8.247 8.247 7.651 0.596 RESID 37 (F): N 114.426 114.426 118.218 -3.792 RESID 37 (F): HA 4.032 4.032 4.339 -0.307 RESID 37 (F): CA 62.338 62.338 61.246 1.092 RESID 37 (F): CB 37.658 37.658 38.635 -0.977 RESID 37 (F): H 8.854 8.854 8.549 0.305 RESID 38 (H): CB 28.380 28.380 29.533 -1.153 RESID 39 (Q): N 116.348 116.348 117.870 -1.522 RESID 39 (Q): HA 4.087 4.087 3.966 0.121 RESID 39 (Q): CA 58.184 58.184 57.617 0.567 RESID 39 (Q): CB 29.694 29.694 28.737 0.957 RESID 39 (Q): H 7.461 7.461 7.633 -0.172 RESID 40 (A): N 118.672 118.672 118.148 0.524 RESID 40 (A): HA 4.451 4.451 4.572 -0.121 RESID 40 (A): CA 51.865 51.865 52.196 -0.330 RESID 40 (A): CB 20.137 20.137 19.774 0.363 RESID 40 (A): H 8.045 8.045 7.590 0.455 RESID 41 (G): N 108.455 108.455 106.504 1.951 RESID 41 (G): CA 44.335 44.335 44.614 -0.279 RESID 41 (G): H 7.644 7.644 7.290 0.354 RESID 43 (V): HA 3.826 3.826 3.163 0.663 RESID 43 (V): CA 61.767 61.767 62.202 -0.435 RESID 43 (V): CB 34.452 34.452 31.774 2.678 RESID 44 (I): N 124.415 124.415 129.492 -5.077 RESID 44 (I): HA 4.165 4.165 4.044 0.121 RESID 44 (I): CA 61.615 61.615 63.830 -2.215 RESID 44 (I): CB 37.807 37.807 38.692 -0.885 RESID 44 (I): H 8.882 8.882 8.953 -0.071 RESID 45 (K): N 116.560 116.560 117.959 -1.399 RESID 45 (K): HA 4.675 4.675 4.686 -0.011 RESID 45 (K): CA 55.730 55.730 55.328 0.402 RESID 45 (K): CB 35.879 35.879 36.074 -0.195 RESID 45 (K): H 7.466 7.466 7.571 -0.105 RESID 46 (V): N 122.821 122.821 121.065 1.756 RESID 46 (V): HA 4.728 4.728 4.369 0.359 RESID 46 (V): CA 61.005 61.005 61.228 -0.223 RESID 46 (V): CB 34.728 34.728 33.968 0.760 RESID 46 (V): H 8.662 8.662 8.502 0.160 RESID 47 (K): N 125.397 125.397 126.160 -0.763 RESID 47 (K): HA 4.893 4.893 4.840 0.053 RESID 47 (K): CA 53.717 53.717 54.476 -0.759 RESID 47 (K): CB 36.707 36.707 35.299 1.408 RESID 47 (K): H 8.641 8.641 8.938 -0.297 RESID 48 (I): N 129.131 129.131 128.155 0.976 RESID 48 (I): HA 4.812 4.812 4.522 0.290 RESID 48 (I): CA 58.595 58.595 57.201 1.394 RESID 48 (I): CB 39.278 39.278 37.987 1.291 RESID 48 (I): H 9.727 9.727 8.389 1.338 RESID 49 (P): HA 4.376 4.376 4.552 -0.176 RESID 49 (P): CA 62.653 62.653 62.264 0.389 RESID 49 (P): CB 33.096 33.096 32.625 0.471 RESID 50 (K): N 117.247 117.247 118.431 -1.184 RESID 50 (K): HA 4.920 4.920 4.397 0.523 RESID 50 (K): CA 53.878 53.878 55.725 -1.847 RESID 50 (K): CB 36.073 36.073 35.313 0.760 RESID 50 (K): H 8.290 8.290 8.104 0.186 RESID 51 (D): N 121.090 121.090 125.663 -4.573 RESID 51 (D): HA 4.642 4.642 4.509 0.133 RESID 51 (D): CA 52.265 52.265 55.221 -2.956 RESID 51 (D): CB 41.700 41.700 42.649 -0.949 RESID 51 (D): H 8.867 8.867 8.793 0.074 RESID 52 (K): N 118.114 118.114 122.797 -4.683 RESID 52 (K): HA 4.137 4.137 4.077 0.060 RESID 52 (K): CA 58.561 58.561 58.561 0.000 RESID 52 (K): CB 31.724 31.724 32.026 -0.302 RESID 52 (K): H 8.571 8.571 8.694 -0.123 RESID 53 (D): N 118.925 118.925 117.715 1.210 RESID 53 (D): HA 4.822 4.822 4.651 0.171 RESID 53 (D): CA 54.070 54.070 53.362 0.708 RESID 53 (D): CB 41.632 41.632 40.969 0.662 RESID 53 (D): H 8.201 8.201 8.239 -0.038 RESID 54 (G): N 108.767 108.767 107.397 1.370 RESID 54 (G): CA 45.294 45.294 45.234 0.059 RESID 54 (G): H 8.292 8.292 7.759 0.533 RESID 55 (K): N 123.673 123.673 119.316 4.357 RESID 55 (K): HA 4.664 4.664 4.774 -0.110 RESID 55 (K): CA 53.737 53.737 52.549 1.188 RESID 55 (K): CB 31.779 31.779 34.057 -2.278 RESID 55 (K): H 8.379 8.379 7.817 0.562 RESID 56 (P): HA 4.523 4.523 4.459 0.064 RESID 56 (P): CA 63.238 63.238 63.435 -0.197 RESID 56 (P): CB 32.665 32.665 31.512 1.153 RESID 57 (K): N 121.544 121.544 116.515 5.029 RESID 57 (K): HA 4.263 4.263 4.042 0.221 RESID 57 (K): CA 55.289 55.289 57.370 -2.081 RESID 57 (K): CB 32.036 32.036 30.323 1.713 RESID 57 (K): H 8.285 8.285 8.304 -0.019 RESID 58 (Q): N 115.383 115.383 112.353 3.030 RESID 58 (Q): HA 4.346 4.346 4.098 0.248 RESID 58 (Q): CA 56.030 56.030 57.019 -0.989 RESID 58 (Q): CB 27.422 27.422 26.989 0.433 RESID 58 (Q): H 8.023 8.023 8.602 -0.579 RESID 59 (F): N 114.807 114.807 115.018 -0.211 RESID 59 (F): HA 5.138 5.138 4.970 0.168 RESID 59 (F): CA 54.994 54.994 56.288 -1.294 RESID 59 (F): CB 42.199 42.199 42.128 0.071 RESID 59 (F): H 7.020 7.020 7.777 -0.757 RESID 60 (A): N 116.568 116.568 120.765 -4.197 RESID 60 (A): HA 5.037 5.037 4.306 0.731 RESID 60 (A): CA 49.032 49.032 50.995 -1.963 RESID 60 (A): CB 25.505 25.505 22.070 3.435 RESID 60 (A): H 8.651 8.651 8.676 -0.025 RESID 61 (F): N 115.303 115.303 115.622 -0.319 RESID 61 (F): HA 5.556 5.556 5.517 0.039 RESID 61 (F): CA 55.844 55.844 56.420 -0.576 RESID 61 (F): CB 41.864 41.864 44.589 -2.725 RESID 61 (F): H 8.693 8.693 8.349 0.344 RESID 62 (V): N 123.431 123.431 118.530 4.901 RESID 62 (V): HA 4.214 4.214 4.610 -0.396 RESID 62 (V): CA 61.261 61.261 61.098 0.163 RESID 62 (V): CB 34.004 34.004 35.558 -1.554 RESID 62 (V): H 8.919 8.919 8.346 0.573 RESID 63 (N): N 124.921 124.921 122.631 2.290 RESID 63 (N): HA 5.405 5.405 5.776 -0.371 RESID 63 (N): CA 51.879 51.879 51.854 0.025 RESID 63 (N): CB 41.433 41.433 42.554 -1.121 RESID 63 (N): H 8.739 8.739 9.080 -0.341 RESID 64 (F): N 124.871 124.871 121.831 3.040 RESID 64 (F): H 9.366 9.366 8.962 0.404 RESID 71 (P): HA 4.337 4.337 4.589 -0.252 RESID 71 (P): CA 65.335 65.335 62.150 3.186 RESID 72 (Y): N 117.100 117.100 125.357 -8.257 RESID 72 (Y): HA 4.417 4.417 3.946 0.471 RESID 72 (Y): CA 60.059 60.059 62.179 -2.120 RESID 72 (Y): CB 38.417 38.417 38.590 -0.173 RESID 72 (Y): H 6.552 6.552 8.055 -1.503 RESID 73 (A): N 120.670 120.670 120.852 -0.182 RESID 73 (A): HA 3.689 3.689 4.134 -0.445 RESID 73 (A): CA 55.419 55.419 54.366 1.053 RESID 73 (A): CB 19.298 19.298 18.478 0.820 RESID 73 (A): H 8.655 8.655 8.345 0.310 RESID 74 (M): N 114.988 114.988 116.530 -1.542 RESID 74 (M): HA 3.976 3.976 4.280 -0.304 RESID 74 (M): CA 59.048 59.048 58.455 0.594 RESID 74 (M): CB 31.881 31.881 32.677 -0.796 RESID 74 (M): H 7.871 7.871 7.977 -0.106 RESID 75 (N): N 115.658 115.658 116.622 -0.964 RESID 75 (N): HA 4.461 4.461 4.618 -0.157 RESID 75 (N): CA 55.695 55.695 54.902 0.793 RESID 75 (N): CB 38.867 38.867 39.175 -0.308 RESID 75 (N): H 7.672 7.672 7.785 -0.113 RESID 76 (L): N 119.070 119.070 119.315 -0.245 RESID 76 (L): HA 4.093 4.093 4.370 -0.277 RESID 76 (L): CA 57.186 57.186 56.446 0.741 RESID 76 (L): CB 44.334 44.334 43.097 1.237 RESID 76 (L): H 8.314 8.314 7.712 0.602 RESID 77 (L): HA 4.460 4.460 4.421 0.039 RESID 77 (L): CA 54.368 54.368 54.291 0.077 RESID 77 (L): CB 43.182 43.182 41.658 1.524 RESID 78 (N): N 117.194 117.194 117.505 -0.311 RESID 78 (N): HA 4.344 4.344 4.560 -0.216 RESID 78 (N): CA 55.572 55.572 54.336 1.236 RESID 78 (N): CB 37.867 37.867 37.571 0.296 RESID 78 (N): H 7.365 7.365 8.611 -1.246 RESID 79 (G): N 113.761 113.761 104.114 9.647 RESID 79 (G): CA 45.708 45.708 44.791 0.917 RESID 79 (G): H 7.984 7.984 8.038 -0.054 RESID 80 (I): N 120.929 120.929 116.468 4.461 RESID 80 (I): HA 4.014 4.014 4.602 -0.588 RESID 80 (I): CA 61.916 61.916 60.218 1.698 RESID 80 (I): CB 37.786 37.786 41.057 -3.271 RESID 80 (I): H 7.608 7.608 7.342 0.266 RESID 81 (K): N 123.780 123.780 123.524 0.256 RESID 81 (K): HA 4.373 4.373 4.527 -0.154 RESID 81 (K): CA 56.191 56.191 55.813 0.378 RESID 81 (K): CB 33.566 33.566 33.478 0.088 RESID 81 (K): H 8.403 8.403 8.083 0.320 RESID 82 (L): N 123.379 123.379 120.788 2.591 RESID 82 (L): H 8.005 8.005 8.314 -0.309 RESID 83 (Y): HA 4.017 4.017 4.691 -0.674 RESID 83 (Y): CA 59.067 59.067 58.073 0.994 RESID 83 (Y): CB 35.388 35.388 40.017 -4.629 RESID 84 (G): N 101.910 101.910 105.775 -3.865 RESID 84 (G): CA 45.257 45.257 45.377 -0.120 RESID 84 (G): H 8.529 8.529 8.310 0.219 RESID 85 (R): N 122.603 122.603 122.548 0.055 RESID 85 (R): HA 5.097 5.097 4.785 0.312 RESID 85 (R): CA 52.822 52.822 53.197 -0.375 RESID 85 (R): CB 33.098 33.098 30.523 2.575 RESID 85 (R): H 7.702 7.702 8.273 -0.571 RESID 86 (P): HA 4.574 4.574 4.311 0.263 RESID 86 (P): CA 61.715 61.715 62.312 -0.597 RESID 86 (P): CB 31.935 31.935 32.051 -0.116 RESID 87 (I): N 121.380 121.380 126.362 -4.982 RESID 87 (I): HA 4.604 4.604 3.772 0.832 RESID 87 (I): CA 62.152 62.152 61.323 0.829 RESID 87 (I): CB 38.662 38.662 36.525 2.138 RESID 87 (I): H 8.704 8.704 8.285 0.419 RESID 88 (K): N 123.494 123.494 129.775 -6.281 RESID 88 (K): HA 4.953 4.953 4.765 0.188 RESID 88 (K): CA 54.448 54.448 54.029 0.419 RESID 88 (K): CB 34.341 34.341 33.470 0.871 RESID 88 (K): H 7.937 7.937 8.756 -0.819 RESID 89 (I): N 127.611 127.611 128.597 -0.986 RESID 89 (I): HA 5.085 5.085 4.813 0.272 RESID 89 (I): CA 60.925 60.925 61.919 -0.994 RESID 89 (I): CB 39.108 39.108 39.210 -0.102 RESID 89 (I): H 8.854 8.854 8.313 0.541 RESID 90 (Q): N 124.381 124.381 125.215 -0.834 RESID 90 (Q): HA 4.747 4.747 4.787 -0.040 RESID 90 (Q): CA 54.322 54.322 54.023 0.299 RESID 90 (Q): CB 33.776 33.776 33.958 -0.182 RESID 90 (Q): H 9.485 9.485 8.864 0.621 RESID 91 (F): N 121.091 121.091 114.726 6.365 RESID 91 (F): HA 4.645 4.645 4.996 -0.351 RESID 91 (F): CA 57.696 57.696 56.922 0.774 RESID 91 (F): CB 39.457 39.457 40.548 -1.091 RESID 91 (F): H 8.680 8.680 8.047 0.633 RESID 94 (G): CA 45.240 45.240 44.839 0.401 RESID 95 (S): N 114.823 114.823 116.584 -1.761 RESID 95 (S): HA 4.018 4.018 4.738 -0.720 RESID 95 (S): CA 57.341 57.341 57.628 -0.287 RESID 95 (S): CB 64.102 64.102 63.330 0.772 RESID 95 (S): H 8.048 8.048 8.402 -0.354 RESID 98 (A): HA 4.525 4.525 4.819 -0.294 RESID 98 (A): CA 50.298 50.298 50.426 -0.128 RESID 98 (A): CB 18.359 18.359 18.945 -0.586 RESID 99 (P): HA 4.407 4.407 4.621 -0.214 RESID 99 (P): CA 63.189 63.189 62.627 0.562 RESID 99 (P): CB 32.066 32.066 32.887 -0.821 RESID 100 (Q): N 121.060 121.060 118.713 2.347 RESID 100 (Q): HA 4.342 4.342 4.411 -0.069 RESID 100 (Q): CA 55.418 55.418 56.335 -0.917 RESID 100 (Q): CB 29.837 29.837 30.052 -0.215 RESID 100 (Q): H 8.551 8.551 8.773 -0.222 N HA C CA CB H RESID 4 (F): -6.960 -0.202 ----- 0.590 -1.067 -0.365 RESID 5 (E): 1.813 -0.320 ----- 1.743 -0.296 -0.203 RESID 6 (L): 0.584 -0.002 ----- 1.999 -0.605 0.509 RESID 7 (R): -0.128 -0.399 ----- 1.958 -0.779 -0.343 RESID 9 (Q): ----- -0.123 ----- 1.900 0.521 ----- RESID 10 (Q): 2.390 0.151 ----- -0.127 -0.086 -0.284 RESID 11 (A): 4.007 -0.156 ----- 2.478 -1.576 0.631 RESID 12 (L): 0.815 -0.341 ----- 1.680 -0.114 -0.220 RESID 13 (A): -0.661 -0.360 ----- 2.266 -2.711 -0.020 RESID 14 (E): -2.007 -0.547 ----- 2.547 -0.110 -0.749 RESID 15 (A): 1.716 -0.565 ----- 3.298 -1.870 -0.159 RESID 16 (D): -5.475 -0.165 ----- 1.656 -3.272 -0.463 RESID 17 (R): ----- 0.047 ----- 0.249 0.191 ----- RESID 18 (T): 1.520 0.611 ----- 0.209 0.299 -0.537 RESID 19 (L): -4.627 0.309 ----- -0.433 1.098 -0.125 RESID 20 (F): -3.573 0.724 ----- -0.967 0.113 0.540 RESID 21 (V): 1.185 -0.551 ----- -0.278 -1.822 1.123 RESID 22 (G): 0.911 ----- ----- -0.258 ----- -0.206 RESID 23 (N): 1.030 0.043 ----- -0.902 0.594 0.475 RESID 24 (L): -5.837 -0.110 ----- -1.601 0.670 -0.108 RESID 25 (E): 3.960 0.079 ----- -1.403 -0.031 -0.306 RESID 26 (T): 3.234 -0.157 ----- 0.433 -0.322 -0.064 RESID 27 (K): -2.594 -0.541 ----- 2.453 -0.351 -0.204 RESID 28 (V): -1.071 -0.365 ----- 2.342 -1.372 0.481 RESID 29 (T): 2.752 0.124 ----- -2.054 0.599 -0.965 RESID 30 (E): 0.698 -0.321 ----- 0.199 -0.058 0.438 RESID 31 (E): -1.578 -0.086 ----- 1.336 -1.042 0.296 RESID 32 (L): 0.903 0.162 ----- 0.441 0.325 0.403 RESID 33 (L): -2.128 0.114 ----- -0.622 1.043 -0.401 RESID 34 (F): 0.911 -0.334 ----- 0.526 0.162 0.556 RESID 35 (E): -2.131 -0.027 ----- 0.347 -0.113 -0.226 RESID 36 (L): 0.357 -0.117 ----- 0.952 0.610 0.596 RESID 37 (F): -3.792 -0.307 ----- 1.092 -0.977 0.305 RESID 38 (H): ----- ----- ----- ----- -1.153 ----- RESID 39 (Q): -1.522 0.121 ----- 0.567 0.957 -0.172 RESID 40 (A): 0.524 -0.121 ----- -0.330 0.363 0.455 RESID 41 (G): 1.951 ----- ----- -0.279 ----- 0.354 RESID 43 (V): ----- 0.663 ----- -0.435 2.678 ----- RESID 44 (I): -5.077 0.121 ----- -2.215 -0.885 -0.071 RESID 45 (K): -1.399 -0.011 ----- 0.402 -0.195 -0.105 RESID 46 (V): 1.756 0.359 ----- -0.223 0.760 0.160 RESID 47 (K): -0.763 0.053 ----- -0.759 1.408 -0.297 RESID 48 (I): 0.976 0.290 ----- 1.394 1.291 1.338 RESID 49 (P): ----- -0.176 ----- 0.389 0.471 ----- RESID 50 (K): -1.184 0.523 ----- -1.847 0.760 0.186 RESID 51 (D): -4.573 0.133 ----- -2.956 -0.949 0.074 RESID 52 (K): -4.683 0.060 ----- 0.000 -0.302 -0.123 RESID 53 (D): 1.210 0.171 ----- 0.708 0.662 -0.038 RESID 54 (G): 1.370 ----- ----- 0.059 ----- 0.533 RESID 55 (K): 4.357 -0.110 ----- 1.188 -2.278 0.562 RESID 56 (P): ----- 0.064 ----- -0.197 1.153 ----- RESID 57 (K): 5.029 0.221 ----- -2.081 1.713 -0.019 RESID 58 (Q): 3.030 0.248 ----- -0.989 0.433 -0.579 RESID 59 (F): -0.211 0.168 ----- -1.294 0.071 -0.757 RESID 60 (A): -4.197 0.731 ----- -1.963 3.435 -0.025 RESID 61 (F): -0.319 0.039 ----- -0.576 -2.725 0.344 RESID 62 (V): 4.901 -0.396 ----- 0.163 -1.554 0.573 RESID 63 (N): 2.290 -0.371 ----- 0.025 -1.121 -0.341 RESID 64 (F): 3.040 ----- ----- ----- ----- 0.404 RESID 71 (P): ----- -0.252 ----- 3.186 ----- ----- RESID 72 (Y): -8.257 0.471 ----- -2.120 -0.173 -1.503 RESID 73 (A): -0.182 -0.445 ----- 1.053 0.820 0.310 RESID 74 (M): -1.542 -0.304 ----- 0.594 -0.796 -0.106 RESID 75 (N): -0.964 -0.157 ----- 0.793 -0.308 -0.113 RESID 76 (L): -0.245 -0.277 ----- 0.741 1.237 0.602 RESID 77 (L): ----- 0.039 ----- 0.077 1.524 ----- RESID 78 (N): -0.311 -0.216 ----- 1.236 0.296 -1.246 RESID 79 (G): 9.647 ----- ----- 0.917 ----- -0.054 RESID 80 (I): 4.461 -0.588 ----- 1.698 -3.271 0.266 RESID 81 (K): 0.256 -0.154 ----- 0.378 0.088 0.320 RESID 82 (L): 2.591 ----- ----- ----- ----- -0.309 RESID 83 (Y): ----- -0.674 ----- 0.994 -4.629 ----- RESID 84 (G): -3.865 ----- ----- -0.120 ----- 0.219 RESID 85 (R): 0.055 0.312 ----- -0.375 2.575 -0.571 RESID 86 (P): ----- 0.263 ----- -0.597 -0.116 ----- RESID 87 (I): -4.982 0.832 ----- 0.829 2.138 0.419 RESID 88 (K): -6.281 0.188 ----- 0.419 0.871 -0.819 RESID 89 (I): -0.986 0.272 ----- -0.994 -0.102 0.541 RESID 90 (Q): -0.834 -0.040 ----- 0.299 -0.182 0.621 RESID 91 (F): 6.365 -0.351 ----- 0.774 -1.091 0.633 RESID 94 (G): ----- ----- ----- 0.401 ----- ----- RESID 95 (S): -1.761 -0.720 ----- -0.287 0.772 -0.354 RESID 98 (A): ----- -0.294 ----- -0.128 -0.586 ----- RESID 99 (P): ----- -0.214 ----- 0.562 -0.821 ----- RESID 100 (Q): 2.347 -0.069 ----- -0.917 -0.215 -0.222 DATA CS_STAT_INFO N RMS: 3.277 ppm Count: 72 Average Difference: 0.163 +/- 3.296 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 89 Average Difference: 0.040 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 83 Average Difference: -0.288 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 1.348 ppm Count: 77 Average Difference: 0.120 +/- 1.351 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 72 Average Difference: -0.021 +/- 0.508 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.204 4.204 4.470 -0.266 RESID 3 (E): CA 57.868 57.868 56.138 1.730 RESID 3 (E): CB 29.724 29.724 30.712 -0.988 RESID 4 (F): N 119.740 119.740 123.873 -4.133 RESID 4 (F): HA 4.424 4.424 4.611 -0.186 RESID 4 (F): CA 59.181 59.181 59.253 -0.072 RESID 4 (F): CB 39.244 39.244 40.505 -1.261 RESID 4 (F): H 8.308 8.308 8.984 -0.676 RESID 5 (E): N 121.100 121.100 121.058 0.042 RESID 5 (E): HA 4.143 4.143 4.327 -0.184 RESID 5 (E): CA 57.557 57.557 56.654 0.903 RESID 5 (E): CB 29.709 29.709 29.957 -0.248 RESID 5 (E): H 8.106 8.106 8.613 -0.507 RESID 6 (L): N 122.001 122.001 122.004 -0.003 RESID 6 (L): HA 4.188 4.188 4.475 -0.287 RESID 6 (L): CA 56.559 56.559 54.037 2.522 RESID 6 (L): CB 41.866 41.866 42.127 -0.261 RESID 6 (L): H 8.143 8.143 7.617 0.526 RESID 7 (R): N 120.759 120.759 120.997 -0.238 RESID 7 (R): HA 4.195 4.195 4.157 0.038 RESID 7 (R): CA 57.442 57.442 57.099 0.343 RESID 7 (R): CB 30.154 30.154 30.298 -0.144 RESID 7 (R): H 8.205 8.205 8.346 -0.141 RESID 9 (Q): HA 4.099 4.099 4.268 -0.169 RESID 9 (Q): CA 57.781 57.781 55.785 1.996 RESID 9 (Q): CB 30.151 30.151 29.381 0.770 RESID 10 (Q): N 120.456 120.456 119.099 1.357 RESID 10 (Q): HA 4.163 4.163 4.117 0.046 RESID 10 (Q): CA 57.276 57.276 56.519 0.757 RESID 10 (Q): CB 28.838 28.838 29.094 -0.256 RESID 10 (Q): H 8.300 8.300 8.593 -0.293 RESID 11 (A): N 123.706 123.706 121.071 2.635 RESID 11 (A): HA 4.223 4.223 4.312 -0.089 RESID 11 (A): CA 53.647 53.647 51.266 2.381 RESID 11 (A): CB 18.506 18.506 20.626 -2.120 RESID 11 (A): H 8.164 8.164 7.699 0.465 RESID 12 (L): N 120.921 120.921 120.043 0.878 RESID 12 (L): HA 4.194 4.194 4.367 -0.173 RESID 12 (L): CA 56.397 56.397 53.921 2.476 RESID 12 (L): CB 41.917 41.917 42.529 -0.612 RESID 12 (L): H 8.106 8.106 8.216 -0.110 RESID 13 (A): N 122.753 122.753 122.313 0.440 RESID 13 (A): HA 4.241 4.241 4.537 -0.296 RESID 13 (A): CA 53.807 53.807 52.422 1.385 RESID 13 (A): CB 18.459 18.459 20.260 -1.801 RESID 13 (A): H 8.082 8.082 8.164 -0.082 RESID 14 (E): N 117.322 117.322 117.483 -0.161 RESID 14 (E): HA 4.145 4.145 4.048 0.097 RESID 14 (E): CA 57.792 57.792 58.051 -0.259 RESID 14 (E): CB 33.094 33.094 29.541 3.553 RESID 14 (E): H 8.061 8.061 8.995 -0.934 RESID 15 (A): N 124.763 124.763 119.630 5.133 RESID 15 (A): HA 4.124 4.124 4.538 -0.414 RESID 15 (A): CA 54.878 54.878 51.657 3.221 RESID 15 (A): CB 18.338 18.338 20.370 -2.033 RESID 15 (A): H 8.187 8.187 7.607 0.580 RESID 16 (D): N 116.873 116.873 117.338 -0.465 RESID 16 (D): HA 4.792 4.792 4.827 -0.035 RESID 16 (D): CA 55.590 55.590 54.738 0.852 RESID 16 (D): CB 40.570 40.570 41.913 -1.343 RESID 16 (D): H 8.265 8.265 8.602 -0.337 RESID 17 (R): HA 4.622 4.622 4.556 0.067 RESID 17 (R): CA 56.102 56.102 56.684 -0.582 RESID 17 (R): CB 31.110 31.110 30.599 0.512 RESID 18 (T): N 116.427 116.427 113.992 2.435 RESID 18 (T): HA 5.705 5.705 4.835 0.870 RESID 18 (T): CA 61.803 61.803 61.769 0.034 RESID 18 (T): CB 71.287 71.287 70.945 0.342 RESID 18 (T): H 7.746 7.746 7.685 0.061 RESID 19 (L): N 123.139 123.139 126.902 -3.763 RESID 19 (L): HA 5.032 5.032 4.521 0.511 RESID 19 (L): CA 53.216 53.216 53.278 -0.062 RESID 19 (L): CB 45.957 45.957 44.007 1.950 RESID 19 (L): H 9.115 9.115 8.634 0.481 RESID 20 (F): N 123.458 123.458 127.998 -4.540 RESID 20 (F): HA 5.003 5.003 3.939 1.064 RESID 20 (F): CA 56.576 56.576 57.713 -1.137 RESID 20 (F): CB 41.207 41.207 40.235 0.972 RESID 20 (F): H 8.698 8.698 8.827 -0.129 RESID 21 (V): N 127.543 127.543 126.563 0.980 RESID 21 (V): HA 4.477 4.477 4.931 -0.454 RESID 21 (V): CA 60.751 60.751 60.713 0.038 RESID 21 (V): CB 33.228 33.228 35.320 -2.092 RESID 21 (V): H 8.747 8.747 6.896 1.851 RESID 22 (G): N 112.849 112.849 111.537 1.312 RESID 22 (G): CA 43.109 43.109 43.343 -0.234 RESID 22 (G): H 9.050 9.050 9.065 -0.015 RESID 23 (N): N 116.374 116.374 115.197 1.177 RESID 23 (N): HA 4.443 4.443 4.388 0.055 RESID 23 (N): CA 53.356 53.356 54.055 -0.699 RESID 23 (N): CB 38.951 38.951 38.273 0.678 RESID 23 (N): H 8.775 8.775 8.326 0.449 RESID 24 (L): N 113.779 113.779 120.118 -6.339 RESID 24 (L): HA 4.165 4.165 4.239 -0.074 RESID 24 (L): CA 53.988 53.988 55.638 -1.650 RESID 24 (L): CB 42.470 42.470 41.643 0.827 RESID 24 (L): H 7.484 7.484 7.782 -0.298 RESID 25 (E): N 125.494 125.494 122.341 3.153 RESID 25 (E): HA 4.237 4.237 4.152 0.085 RESID 25 (E): CA 56.922 56.922 57.794 -0.872 RESID 25 (E): CB 30.184 30.184 30.446 -0.262 RESID 25 (E): H 8.614 8.614 8.814 -0.200 RESID 26 (T): N 117.323 117.323 113.827 3.496 RESID 26 (T): HA 3.929 3.929 4.029 -0.100 RESID 26 (T): CA 65.338 65.338 65.291 0.047 RESID 26 (T): CB 68.869 68.869 68.933 -0.064 RESID 26 (T): H 8.446 8.446 8.527 -0.081 RESID 27 (K): N 116.583 116.583 119.314 -2.731 RESID 27 (K): HA 3.969 3.969 4.262 -0.293 RESID 27 (K): CA 57.154 57.154 53.618 3.536 RESID 27 (K): CB 31.640 31.640 32.145 -0.505 RESID 27 (K): H 7.815 7.815 7.680 0.135 RESID 28 (V): N 119.890 119.890 120.603 -0.713 RESID 28 (V): HA 3.688 3.688 3.898 -0.210 RESID 28 (V): CA 65.494 65.494 63.122 2.372 RESID 28 (V): CB 31.235 31.235 32.607 -1.372 RESID 28 (V): H 7.729 7.729 7.144 0.586 RESID 29 (T): N 115.174 115.174 111.659 3.515 RESID 29 (T): HA 4.710 4.710 4.603 0.107 RESID 29 (T): CA 58.801 58.801 60.755 -1.954 RESID 29 (T): CB 72.384 72.384 71.367 1.018 RESID 29 (T): H 6.839 6.839 7.658 -0.819 RESID 30 (E): N 120.999 120.999 120.582 0.417 RESID 30 (E): HA 3.649 3.649 3.939 -0.290 RESID 30 (E): CA 60.107 60.107 59.986 0.121 RESID 30 (E): CB 29.268 29.268 29.331 -0.063 RESID 30 (E): H 9.362 9.362 8.938 0.424 RESID 31 (E): N 117.782 117.782 118.494 -0.712 RESID 31 (E): HA 4.057 4.057 4.099 -0.042 RESID 31 (E): CA 60.557 60.557 59.043 1.514 RESID 31 (E): CB 28.222 28.222 29.204 -0.983 RESID 31 (E): H 8.855 8.855 8.693 0.162 RESID 32 (L): N 122.456 122.456 121.165 1.291 RESID 32 (L): HA 4.294 4.294 4.203 0.091 RESID 32 (L): CA 58.180 58.180 57.638 0.542 RESID 32 (L): CB 42.307 42.307 41.957 0.350 RESID 32 (L): H 7.873 7.873 7.531 0.342 RESID 33 (L): N 116.678 116.678 119.871 -3.193 RESID 33 (L): HA 4.143 4.143 3.855 0.288 RESID 33 (L): CA 57.557 57.557 58.289 -0.732 RESID 33 (L): CB 42.668 42.668 41.538 1.131 RESID 33 (L): H 7.705 7.705 8.046 -0.342 RESID 34 (F): N 121.458 121.458 120.353 1.105 RESID 34 (F): HA 3.787 3.787 4.147 -0.360 RESID 34 (F): CA 62.606 62.606 61.846 0.760 RESID 34 (F): CB 39.466 39.466 39.493 -0.027 RESID 34 (F): H 9.047 9.047 8.499 0.548 RESID 35 (E): N 117.448 117.448 117.959 -0.511 RESID 35 (E): HA 4.081 4.081 4.077 0.004 RESID 35 (E): CA 59.195 59.195 58.695 0.500 RESID 35 (E): CB 29.744 29.744 29.766 -0.022 RESID 35 (E): H 7.937 7.937 8.119 -0.182 RESID 36 (L): N 119.947 119.947 121.726 -1.779 RESID 36 (L): HA 4.144 4.144 4.005 0.139 RESID 36 (L): CA 57.880 57.880 57.338 0.542 RESID 36 (L): CB 43.212 43.212 42.255 0.957 RESID 36 (L): H 8.247 8.247 8.060 0.187 RESID 37 (F): N 114.426 114.426 113.324 1.102 RESID 37 (F): HA 4.032 4.032 4.638 -0.606 RESID 37 (F): CA 62.338 62.338 57.624 4.714 RESID 37 (F): CB 37.658 37.658 38.033 -0.375 RESID 37 (F): H 8.854 8.854 8.302 0.552 RESID 38 (H): CB 28.380 28.380 29.987 -1.607 RESID 39 (Q): N 116.348 116.348 117.120 -0.772 RESID 39 (Q): HA 4.087 4.087 4.048 0.039 RESID 39 (Q): CA 58.184 58.184 56.810 1.374 RESID 39 (Q): CB 29.694 29.694 28.838 0.856 RESID 39 (Q): H 7.461 7.461 8.625 -1.164 RESID 40 (A): N 118.672 118.672 122.222 -3.550 RESID 40 (A): HA 4.451 4.451 4.751 -0.300 RESID 40 (A): CA 51.865 51.865 51.078 0.787 RESID 40 (A): CB 20.137 20.137 18.141 1.996 RESID 40 (A): H 8.045 8.045 7.363 0.682 RESID 41 (G): N 108.455 108.455 108.414 0.041 RESID 41 (G): CA 44.335 44.335 44.497 -0.162 RESID 41 (G): H 7.644 7.644 7.328 0.316 RESID 43 (V): HA 3.826 3.826 4.138 -0.312 RESID 43 (V): CA 61.767 61.767 63.440 -1.673 RESID 43 (V): CB 34.452 34.452 32.065 2.387 RESID 44 (I): N 124.415 124.415 129.821 -5.406 RESID 44 (I): HA 4.165 4.165 4.198 -0.033 RESID 44 (I): CA 61.615 61.615 63.728 -2.113 RESID 44 (I): CB 37.807 37.807 38.890 -1.083 RESID 44 (I): H 8.882 8.882 9.185 -0.303 RESID 45 (K): N 116.560 116.560 118.873 -2.313 RESID 45 (K): HA 4.675 4.675 4.751 -0.076 RESID 45 (K): CA 55.730 55.730 55.473 0.257 RESID 45 (K): CB 35.879 35.879 35.618 0.261 RESID 45 (K): H 7.466 7.466 7.647 -0.181 RESID 46 (V): N 122.821 122.821 120.436 2.385 RESID 46 (V): HA 4.728 4.728 4.610 0.118 RESID 46 (V): CA 61.005 61.005 61.124 -0.119 RESID 46 (V): CB 34.728 34.728 34.444 0.284 RESID 46 (V): H 8.662 8.662 8.466 0.196 RESID 47 (K): N 125.397 125.397 126.148 -0.751 RESID 47 (K): HA 4.893 4.893 5.053 -0.160 RESID 47 (K): CA 53.717 53.717 54.298 -0.582 RESID 47 (K): CB 36.707 36.707 35.832 0.875 RESID 47 (K): H 8.641 8.641 9.073 -0.432 RESID 48 (I): N 129.131 129.131 127.558 1.573 RESID 48 (I): HA 4.812 4.812 4.663 0.149 RESID 48 (I): CA 58.595 58.595 57.384 1.211 RESID 48 (I): CB 39.278 39.278 39.223 0.055 RESID 48 (I): H 9.727 9.727 8.836 0.891 RESID 49 (P): HA 4.376 4.376 4.630 -0.254 RESID 49 (P): CA 62.653 62.653 62.179 0.474 RESID 49 (P): CB 33.096 33.096 32.741 0.355 RESID 50 (K): N 117.247 117.247 118.430 -1.183 RESID 50 (K): HA 4.920 4.920 4.327 0.593 RESID 50 (K): CA 53.878 53.878 55.344 -1.466 RESID 50 (K): CB 36.073 36.073 34.987 1.086 RESID 50 (K): H 8.290 8.290 8.048 0.242 RESID 51 (D): N 121.090 121.090 125.900 -4.810 RESID 51 (D): HA 4.642 4.642 4.400 0.242 RESID 51 (D): CA 52.265 52.265 55.253 -2.988 RESID 51 (D): CB 41.700 41.700 42.437 -0.737 RESID 51 (D): H 8.867 8.867 8.743 0.124 RESID 52 (K): N 118.114 118.114 122.426 -4.312 RESID 52 (K): HA 4.137 4.137 4.064 0.073 RESID 52 (K): CA 58.561 58.561 58.526 0.035 RESID 52 (K): CB 31.724 31.724 32.020 -0.296 RESID 52 (K): H 8.571 8.571 8.699 -0.128 RESID 53 (D): N 118.925 118.925 117.824 1.101 RESID 53 (D): HA 4.822 4.822 4.692 0.130 RESID 53 (D): CA 54.070 54.070 53.774 0.296 RESID 53 (D): CB 41.632 41.632 41.505 0.127 RESID 53 (D): H 8.201 8.201 8.234 -0.033 RESID 54 (G): N 108.767 108.767 107.338 1.429 RESID 54 (G): CA 45.294 45.294 45.008 0.286 RESID 54 (G): H 8.292 8.292 7.535 0.757 RESID 55 (K): N 123.673 123.673 119.081 4.592 RESID 55 (K): HA 4.664 4.664 4.717 -0.053 RESID 55 (K): CA 53.737 53.737 52.814 0.923 RESID 55 (K): CB 31.779 31.779 34.627 -2.848 RESID 55 (K): H 8.379 8.379 7.737 0.642 RESID 56 (P): HA 4.523 4.523 4.353 0.170 RESID 56 (P): CA 63.238 63.238 63.381 -0.143 RESID 56 (P): CB 32.665 32.665 31.424 1.241 RESID 57 (K): N 121.544 121.544 116.264 5.280 RESID 57 (K): HA 4.263 4.263 3.913 0.350 RESID 57 (K): CA 55.289 55.289 57.225 -1.936 RESID 57 (K): CB 32.036 32.036 30.055 1.981 RESID 57 (K): H 8.285 8.285 8.147 0.138 RESID 58 (Q): N 115.383 115.383 112.512 2.871 RESID 58 (Q): HA 4.346 4.346 4.090 0.256 RESID 58 (Q): CA 56.030 56.030 56.955 -0.925 RESID 58 (Q): CB 27.422 27.422 26.971 0.451 RESID 58 (Q): H 8.023 8.023 8.469 -0.446 RESID 59 (F): N 114.807 114.807 113.643 1.164 RESID 59 (F): HA 5.138 5.138 5.223 -0.085 RESID 59 (F): CA 54.994 54.994 56.048 -1.054 RESID 59 (F): CB 42.199 42.199 41.718 0.481 RESID 59 (F): H 7.020 7.020 7.881 -0.861 RESID 60 (A): N 116.568 116.568 120.471 -3.903 RESID 60 (A): HA 5.037 5.037 4.676 0.361 RESID 60 (A): CA 49.032 49.032 52.156 -3.124 RESID 60 (A): CB 25.505 25.505 22.088 3.417 RESID 60 (A): H 8.651 8.651 8.752 -0.101 RESID 61 (F): N 115.303 115.303 116.135 -0.832 RESID 61 (F): HA 5.556 5.556 5.462 0.094 RESID 61 (F): CA 55.844 55.844 56.099 -0.255 RESID 61 (F): CB 41.864 41.864 43.919 -2.055 RESID 61 (F): H 8.693 8.693 8.512 0.181 RESID 62 (V): N 123.431 123.431 120.232 3.199 RESID 62 (V): HA 4.214 4.214 4.391 -0.177 RESID 62 (V): CA 61.261 61.261 61.317 -0.056 RESID 62 (V): CB 34.004 34.004 33.993 0.011 RESID 62 (V): H 8.919 8.919 8.301 0.618 RESID 63 (N): N 124.921 124.921 126.788 -1.867 RESID 63 (N): HA 5.405 5.405 5.218 0.187 RESID 63 (N): CA 51.879 51.879 53.496 -1.617 RESID 63 (N): CB 41.433 41.433 40.235 1.198 RESID 63 (N): H 8.739 8.739 8.937 -0.198 RESID 64 (F): N 124.871 124.871 122.598 2.273 RESID 64 (F): H 9.366 9.366 9.278 0.088 RESID 71 (P): HA 4.337 4.337 4.837 -0.500 RESID 71 (P): CA 65.335 65.335 62.773 2.562 RESID 72 (Y): N 117.100 117.100 128.278 -11.178 RESID 72 (Y): HA 4.417 4.417 4.053 0.364 RESID 72 (Y): CA 60.059 60.059 62.068 -2.009 RESID 72 (Y): CB 38.417 38.417 38.822 -0.405 RESID 72 (Y): H 6.552 6.552 8.469 -1.917 RESID 73 (A): N 120.670 120.670 120.984 -0.314 RESID 73 (A): HA 3.689 3.689 4.034 -0.345 RESID 73 (A): CA 55.419 55.419 54.446 0.973 RESID 73 (A): CB 19.298 19.298 18.563 0.735 RESID 73 (A): H 8.655 8.655 8.725 -0.070 RESID 74 (M): N 114.988 114.988 117.472 -2.484 RESID 74 (M): HA 3.976 3.976 4.323 -0.347 RESID 74 (M): CA 59.048 59.048 57.776 1.272 RESID 74 (M): CB 31.881 31.881 32.532 -0.651 RESID 74 (M): H 7.871 7.871 8.161 -0.290 RESID 75 (N): N 115.658 115.658 115.829 -0.171 RESID 75 (N): HA 4.461 4.461 4.746 -0.285 RESID 75 (N): CA 55.695 55.695 54.154 1.541 RESID 75 (N): CB 38.867 38.867 40.248 -1.381 RESID 75 (N): H 7.672 7.672 7.686 -0.014 RESID 76 (L): N 119.070 119.070 120.435 -1.365 RESID 76 (L): HA 4.093 4.093 4.029 0.064 RESID 76 (L): CA 57.186 57.186 57.602 -0.416 RESID 76 (L): CB 44.334 44.334 42.534 1.800 RESID 76 (L): H 8.314 8.314 7.694 0.620 RESID 77 (L): HA 4.460 4.460 4.440 0.020 RESID 77 (L): CA 54.368 54.368 54.584 -0.216 RESID 77 (L): CB 43.182 43.182 41.869 1.313 RESID 78 (N): N 117.194 117.194 119.019 -1.825 RESID 78 (N): HA 4.344 4.344 4.502 -0.158 RESID 78 (N): CA 55.572 55.572 54.546 1.026 RESID 78 (N): CB 37.867 37.867 37.616 0.251 RESID 78 (N): H 7.365 7.365 8.107 -0.742 RESID 79 (G): N 113.761 113.761 108.401 5.360 RESID 79 (G): CA 45.708 45.708 44.800 0.908 RESID 79 (G): H 7.984 7.984 8.372 -0.388 RESID 80 (I): N 120.929 120.929 115.482 5.447 RESID 80 (I): HA 4.014 4.014 4.774 -0.760 RESID 80 (I): CA 61.916 61.916 59.777 2.139 RESID 80 (I): CB 37.786 37.786 40.696 -2.910 RESID 80 (I): H 7.608 7.608 7.431 0.177 RESID 81 (K): N 123.780 123.780 123.318 0.462 RESID 81 (K): HA 4.373 4.373 4.592 -0.219 RESID 81 (K): CA 56.191 56.191 55.871 0.320 RESID 81 (K): CB 33.566 33.566 33.848 -0.282 RESID 81 (K): H 8.403 8.403 8.309 0.094 RESID 82 (L): N 123.379 123.379 119.024 4.355 RESID 82 (L): H 8.005 8.005 8.749 -0.744 RESID 83 (Y): HA 4.017 4.017 4.567 -0.550 RESID 83 (Y): CA 59.067 59.067 58.841 0.226 RESID 83 (Y): CB 35.388 35.388 40.183 -4.795 RESID 84 (G): N 101.910 101.910 105.741 -3.831 RESID 84 (G): CA 45.257 45.257 45.620 -0.363 RESID 84 (G): H 8.529 8.529 8.853 -0.324 RESID 85 (R): N 122.603 122.603 122.332 0.271 RESID 85 (R): HA 5.097 5.097 4.713 0.384 RESID 85 (R): CA 52.822 52.822 52.901 -0.079 RESID 85 (R): CB 33.098 33.098 30.597 2.501 RESID 85 (R): H 7.702 7.702 7.917 -0.215 RESID 86 (P): HA 4.574 4.574 4.265 0.309 RESID 86 (P): CA 61.715 61.715 62.315 -0.600 RESID 86 (P): CB 31.935 31.935 32.163 -0.228 RESID 87 (I): N 121.380 121.380 126.419 -5.039 RESID 87 (I): HA 4.604 4.604 3.745 0.859 RESID 87 (I): CA 62.152 62.152 62.229 -0.077 RESID 87 (I): CB 38.662 38.662 37.599 1.063 RESID 87 (I): H 8.704 8.704 8.689 0.015 RESID 88 (K): N 123.494 123.494 128.880 -5.386 RESID 88 (K): HA 4.953 4.953 4.668 0.285 RESID 88 (K): CA 54.448 54.448 54.028 0.420 RESID 88 (K): CB 34.341 34.341 33.695 0.646 RESID 88 (K): H 7.937 7.937 8.582 -0.645 RESID 89 (I): N 127.611 127.611 127.377 0.234 RESID 89 (I): HA 5.085 5.085 4.586 0.499 RESID 89 (I): CA 60.925 60.925 61.018 -0.093 RESID 89 (I): CB 39.108 39.108 39.027 0.081 RESID 89 (I): H 8.854 8.854 8.200 0.654 RESID 90 (Q): N 124.381 124.381 125.870 -1.489 RESID 90 (Q): HA 4.747 4.747 4.662 0.085 RESID 90 (Q): CA 54.322 54.322 54.286 0.036 RESID 90 (Q): CB 33.776 33.776 31.963 1.813 RESID 90 (Q): H 9.485 9.485 8.763 0.722 RESID 91 (F): N 121.091 121.091 118.845 2.246 RESID 91 (F): HA 4.645 4.645 4.905 -0.260 RESID 91 (F): CA 57.696 57.696 56.480 1.216 RESID 91 (F): CB 39.457 39.457 40.837 -1.379 RESID 91 (F): H 8.680 8.680 8.061 0.619 RESID 94 (G): CA 45.240 45.240 45.479 -0.239 RESID 95 (S): N 114.823 114.823 114.820 0.003 RESID 95 (S): HA 4.018 4.018 4.522 -0.504 RESID 95 (S): CA 57.341 57.341 58.283 -0.942 RESID 95 (S): CB 64.102 64.102 64.175 -0.073 RESID 95 (S): H 8.048 8.048 8.301 -0.253 RESID 98 (A): HA 4.525 4.525 4.654 -0.129 RESID 98 (A): CA 50.298 50.298 50.753 -0.455 RESID 98 (A): CB 18.359 18.359 19.674 -1.315 RESID 99 (P): HA 4.407 4.407 4.607 -0.201 RESID 99 (P): CA 63.189 63.189 62.742 0.447 RESID 99 (P): CB 32.066 32.066 32.586 -0.520 RESID 100 (Q): N 121.060 121.060 120.248 0.812 RESID 100 (Q): HA 4.342 4.342 4.364 -0.022 RESID 100 (Q): CA 55.418 55.418 56.784 -1.366 RESID 100 (Q): CB 29.837 29.837 29.258 0.579 RESID 100 (Q): H 8.551 8.551 8.607 -0.056 N HA C CA CB H RESID 4 (F): -4.133 -0.186 ----- -0.072 -1.261 -0.676 RESID 5 (E): 0.042 -0.184 ----- 0.903 -0.248 -0.507 RESID 6 (L): -0.003 -0.287 ----- 2.522 -0.261 0.526 RESID 7 (R): -0.238 0.038 ----- 0.343 -0.144 -0.141 RESID 9 (Q): ----- -0.169 ----- 1.996 0.770 ----- RESID 10 (Q): 1.357 0.046 ----- 0.757 -0.256 -0.293 RESID 11 (A): 2.635 -0.089 ----- 2.381 -2.120 0.465 RESID 12 (L): 0.878 -0.173 ----- 2.476 -0.612 -0.110 RESID 13 (A): 0.440 -0.296 ----- 1.385 -1.801 -0.082 RESID 14 (E): -0.161 0.097 ----- -0.259 3.553 -0.934 RESID 15 (A): 5.133 -0.414 ----- 3.221 -2.033 0.580 RESID 16 (D): -0.465 -0.035 ----- 0.852 -1.343 -0.337 RESID 17 (R): ----- 0.067 ----- -0.582 0.512 ----- RESID 18 (T): 2.435 0.870 ----- 0.034 0.342 0.061 RESID 19 (L): -3.763 0.511 ----- -0.062 1.950 0.481 RESID 20 (F): -4.540 1.064 ----- -1.137 0.972 -0.129 RESID 21 (V): 0.980 -0.454 ----- 0.038 -2.092 1.851 RESID 22 (G): 1.312 ----- ----- -0.234 ----- -0.015 RESID 23 (N): 1.177 0.055 ----- -0.699 0.678 0.449 RESID 24 (L): -6.339 -0.074 ----- -1.650 0.827 -0.298 RESID 25 (E): 3.153 0.085 ----- -0.872 -0.262 -0.200 RESID 26 (T): 3.496 -0.100 ----- 0.047 -0.064 -0.081 RESID 27 (K): -2.731 -0.293 ----- 3.536 -0.505 0.135 RESID 28 (V): -0.713 -0.210 ----- 2.372 -1.372 0.586 RESID 29 (T): 3.515 0.107 ----- -1.954 1.018 -0.819 RESID 30 (E): 0.417 -0.290 ----- 0.121 -0.063 0.424 RESID 31 (E): -0.712 -0.042 ----- 1.514 -0.983 0.162 RESID 32 (L): 1.291 0.091 ----- 0.542 0.350 0.342 RESID 33 (L): -3.193 0.288 ----- -0.732 1.131 -0.342 RESID 34 (F): 1.105 -0.360 ----- 0.760 -0.027 0.548 RESID 35 (E): -0.511 0.004 ----- 0.500 -0.022 -0.182 RESID 36 (L): -1.779 0.139 ----- 0.542 0.957 0.187 RESID 37 (F): 1.102 -0.606 ----- 4.714 -0.375 0.552 RESID 38 (H): ----- ----- ----- ----- -1.607 ----- RESID 39 (Q): -0.772 0.039 ----- 1.374 0.856 -1.164 RESID 40 (A): -3.550 -0.300 ----- 0.787 1.996 0.682 RESID 41 (G): 0.041 ----- ----- -0.162 ----- 0.316 RESID 43 (V): ----- -0.312 ----- -1.673 2.387 ----- RESID 44 (I): -5.406 -0.033 ----- -2.113 -1.083 -0.303 RESID 45 (K): -2.313 -0.076 ----- 0.257 0.261 -0.181 RESID 46 (V): 2.385 0.118 ----- -0.119 0.284 0.196 RESID 47 (K): -0.751 -0.160 ----- -0.582 0.875 -0.432 RESID 48 (I): 1.573 0.149 ----- 1.211 0.055 0.891 RESID 49 (P): ----- -0.254 ----- 0.474 0.355 ----- RESID 50 (K): -1.183 0.593 ----- -1.466 1.086 0.242 RESID 51 (D): -4.810 0.242 ----- -2.988 -0.737 0.124 RESID 52 (K): -4.312 0.073 ----- 0.035 -0.296 -0.128 RESID 53 (D): 1.101 0.130 ----- 0.296 0.127 -0.033 RESID 54 (G): 1.429 ----- ----- 0.286 ----- 0.757 RESID 55 (K): 4.592 -0.053 ----- 0.923 -2.848 0.642 RESID 56 (P): ----- 0.170 ----- -0.143 1.241 ----- RESID 57 (K): 5.280 0.350 ----- -1.936 1.981 0.138 RESID 58 (Q): 2.871 0.256 ----- -0.925 0.451 -0.446 RESID 59 (F): 1.164 -0.085 ----- -1.054 0.481 -0.861 RESID 60 (A): -3.903 0.361 ----- -3.124 3.417 -0.101 RESID 61 (F): -0.832 0.094 ----- -0.255 -2.055 0.181 RESID 62 (V): 3.199 -0.177 ----- -0.056 0.011 0.618 RESID 63 (N): -1.867 0.187 ----- -1.617 1.198 -0.198 RESID 64 (F): 2.273 ----- ----- ----- ----- 0.088 RESID 71 (P): ----- -0.500 ----- 2.562 ----- ----- RESID 72 (Y): -11.178 0.364 ----- -2.009 -0.405 -1.917 RESID 73 (A): -0.314 -0.345 ----- 0.973 0.735 -0.070 RESID 74 (M): -2.484 -0.347 ----- 1.272 -0.651 -0.290 RESID 75 (N): -0.171 -0.285 ----- 1.541 -1.381 -0.014 RESID 76 (L): -1.365 0.064 ----- -0.416 1.800 0.620 RESID 77 (L): ----- 0.020 ----- -0.216 1.313 ----- RESID 78 (N): -1.825 -0.158 ----- 1.026 0.251 -0.742 RESID 79 (G): 5.360 ----- ----- 0.908 ----- -0.388 RESID 80 (I): 5.447 -0.760 ----- 2.139 -2.910 0.177 RESID 81 (K): 0.462 -0.219 ----- 0.320 -0.282 0.094 RESID 82 (L): 4.355 ----- ----- ----- ----- -0.744 RESID 83 (Y): ----- -0.550 ----- 0.226 -4.795 ----- RESID 84 (G): -3.831 ----- ----- -0.363 ----- -0.324 RESID 85 (R): 0.271 0.384 ----- -0.079 2.501 -0.215 RESID 86 (P): ----- 0.309 ----- -0.600 -0.228 ----- RESID 87 (I): -5.039 0.859 ----- -0.077 1.063 0.015 RESID 88 (K): -5.386 0.285 ----- 0.420 0.646 -0.645 RESID 89 (I): 0.234 0.499 ----- -0.093 0.081 0.654 RESID 90 (Q): -1.489 0.085 ----- 0.036 1.813 0.722 RESID 91 (F): 2.246 -0.260 ----- 1.216 -1.379 0.619 RESID 94 (G): ----- ----- ----- -0.239 ----- ----- RESID 95 (S): 0.003 -0.504 ----- -0.942 -0.073 -0.253 RESID 98 (A): ----- -0.129 ----- -0.455 -1.315 ----- RESID 99 (P): ----- -0.201 ----- 0.447 -0.520 ----- RESID 100 (Q): 0.812 -0.022 ----- -1.366 0.579 -0.056 DATA CS_STAT_INFO N RMS: 3.088 ppm Count: 72 Average Difference: 0.229 +/- 3.101 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 89 Average Difference: 0.011 +/- 0.347 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: 1.405 ppm Count: 83 Average Difference: -0.225 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 1.399 ppm Count: 77 Average Difference: -0.020 +/- 1.408 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 72 Average Difference: -0.007 +/- 0.554 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.204 4.204 4.200 0.004 RESID 3 (E): CA 57.868 57.868 56.273 1.595 RESID 3 (E): CB 29.724 29.724 30.348 -0.624 RESID 4 (F): N 119.740 119.740 119.421 0.319 RESID 4 (F): HA 4.424 4.424 4.454 -0.030 RESID 4 (F): CA 59.181 59.181 58.597 0.584 RESID 4 (F): CB 39.244 39.244 39.344 -0.100 RESID 4 (F): H 8.308 8.308 8.190 0.118 RESID 5 (E): N 121.100 121.100 119.937 1.163 RESID 5 (E): HA 4.143 4.143 4.538 -0.395 RESID 5 (E): CA 57.557 57.557 55.740 1.817 RESID 5 (E): CB 29.709 29.709 29.400 0.309 RESID 5 (E): H 8.106 8.106 8.038 0.068 RESID 6 (L): N 122.001 122.001 122.680 -0.679 RESID 6 (L): HA 4.188 4.188 4.275 -0.087 RESID 6 (L): CA 56.559 56.559 54.648 1.911 RESID 6 (L): CB 41.866 41.866 42.733 -0.868 RESID 6 (L): H 8.143 8.143 8.043 0.100 RESID 7 (R): N 120.759 120.759 122.422 -1.663 RESID 7 (R): HA 4.195 4.195 4.253 -0.058 RESID 7 (R): CA 57.442 57.442 56.639 0.803 RESID 7 (R): CB 30.154 30.154 30.421 -0.267 RESID 7 (R): H 8.205 8.205 8.426 -0.221 RESID 9 (Q): HA 4.099 4.099 4.373 -0.274 RESID 9 (Q): CA 57.781 57.781 55.813 1.968 RESID 9 (Q): CB 30.151 30.151 30.219 -0.068 RESID 10 (Q): N 120.456 120.456 118.934 1.522 RESID 10 (Q): HA 4.163 4.163 4.242 -0.079 RESID 10 (Q): CA 57.276 57.276 57.053 0.223 RESID 10 (Q): CB 28.838 28.838 29.228 -0.390 RESID 10 (Q): H 8.300 8.300 8.456 -0.156 RESID 11 (A): N 123.706 123.706 121.298 2.408 RESID 11 (A): HA 4.223 4.223 4.477 -0.254 RESID 11 (A): CA 53.647 53.647 51.198 2.449 RESID 11 (A): CB 18.506 18.506 20.577 -2.071 RESID 11 (A): H 8.164 8.164 7.649 0.515 RESID 12 (L): N 120.921 120.921 120.266 0.655 RESID 12 (L): HA 4.194 4.194 4.619 -0.425 RESID 12 (L): CA 56.397 56.397 55.684 0.712 RESID 12 (L): CB 41.917 41.917 41.901 0.016 RESID 12 (L): H 8.106 8.106 8.232 -0.126 RESID 13 (A): N 122.753 122.753 126.691 -3.938 RESID 13 (A): HA 4.241 4.241 4.433 -0.192 RESID 13 (A): CA 53.807 53.807 51.744 2.063 RESID 13 (A): CB 18.459 18.459 21.232 -2.773 RESID 13 (A): H 8.082 8.082 8.193 -0.111 RESID 14 (E): N 117.322 117.322 119.979 -2.657 RESID 14 (E): HA 4.145 4.145 4.403 -0.258 RESID 14 (E): CA 57.792 57.792 54.733 3.059 RESID 14 (E): CB 33.094 33.094 31.446 1.648 RESID 14 (E): H 8.061 8.061 8.389 -0.328 RESID 15 (A): N 124.763 124.763 124.384 0.379 RESID 15 (A): HA 4.124 4.124 4.318 -0.194 RESID 15 (A): CA 54.878 54.878 52.418 2.460 RESID 15 (A): CB 18.338 18.338 19.672 -1.335 RESID 15 (A): H 8.187 8.187 8.519 -0.332 RESID 16 (D): N 116.873 116.873 119.625 -2.752 RESID 16 (D): HA 4.792 4.792 4.732 0.060 RESID 16 (D): CA 55.590 55.590 53.366 2.224 RESID 16 (D): CB 40.570 40.570 40.964 -0.394 RESID 16 (D): H 8.265 8.265 8.740 -0.475 RESID 17 (R): HA 4.622 4.622 3.983 0.639 RESID 17 (R): CA 56.102 56.102 57.718 -1.616 RESID 17 (R): CB 31.110 31.110 29.268 1.842 RESID 18 (T): N 116.427 116.427 110.051 6.376 RESID 18 (T): HA 5.705 5.705 4.685 1.020 RESID 18 (T): CA 61.803 61.803 60.922 0.881 RESID 18 (T): CB 71.287 71.287 71.041 0.246 RESID 18 (T): H 7.746 7.746 7.321 0.425 RESID 19 (L): N 123.139 123.139 124.764 -1.625 RESID 19 (L): HA 5.032 5.032 4.875 0.157 RESID 19 (L): CA 53.216 53.216 54.451 -1.235 RESID 19 (L): CB 45.957 45.957 43.731 2.225 RESID 19 (L): H 9.115 9.115 9.032 0.083 RESID 20 (F): N 123.458 123.458 128.989 -5.531 RESID 20 (F): HA 5.003 5.003 4.327 0.676 RESID 20 (F): CA 56.576 56.576 58.342 -1.766 RESID 20 (F): CB 41.207 41.207 40.663 0.544 RESID 20 (F): H 8.698 8.698 8.381 0.317 RESID 21 (V): N 127.543 127.543 126.590 0.953 RESID 21 (V): HA 4.477 4.477 4.879 -0.402 RESID 21 (V): CA 60.751 60.751 61.521 -0.770 RESID 21 (V): CB 33.228 33.228 34.580 -1.352 RESID 21 (V): H 8.747 8.747 7.559 1.188 RESID 22 (G): N 112.849 112.849 112.622 0.227 RESID 22 (G): CA 43.109 43.109 43.035 0.074 RESID 22 (G): H 9.050 9.050 9.310 -0.260 RESID 23 (N): N 116.374 116.374 115.669 0.705 RESID 23 (N): HA 4.443 4.443 4.449 -0.006 RESID 23 (N): CA 53.356 53.356 53.929 -0.573 RESID 23 (N): CB 38.951 38.951 37.766 1.185 RESID 23 (N): H 8.775 8.775 8.276 0.499 RESID 24 (L): N 113.779 113.779 118.490 -4.711 RESID 24 (L): HA 4.165 4.165 4.417 -0.252 RESID 24 (L): CA 53.988 53.988 55.380 -1.392 RESID 24 (L): CB 42.470 42.470 42.542 -0.072 RESID 24 (L): H 7.484 7.484 7.369 0.115 RESID 25 (E): N 125.494 125.494 120.016 5.478 RESID 25 (E): HA 4.237 4.237 4.438 -0.201 RESID 25 (E): CA 56.922 56.922 56.024 0.898 RESID 25 (E): CB 30.184 30.184 31.178 -0.994 RESID 25 (E): H 8.614 8.614 8.342 0.272 RESID 26 (T): N 117.323 117.323 114.373 2.950 RESID 26 (T): HA 3.929 3.929 4.153 -0.224 RESID 26 (T): CA 65.338 65.338 64.719 0.619 RESID 26 (T): CB 68.869 68.869 69.045 -0.176 RESID 26 (T): H 8.446 8.446 8.561 -0.115 RESID 27 (K): N 116.583 116.583 120.353 -3.770 RESID 27 (K): HA 3.969 3.969 4.442 -0.473 RESID 27 (K): CA 57.154 57.154 54.231 2.923 RESID 27 (K): CB 31.640 31.640 31.826 -0.187 RESID 27 (K): H 7.815 7.815 7.802 0.013 RESID 28 (V): N 119.890 119.890 122.374 -2.484 RESID 28 (V): HA 3.688 3.688 4.148 -0.460 RESID 28 (V): CA 65.494 65.494 63.119 2.375 RESID 28 (V): CB 31.235 31.235 32.649 -1.414 RESID 28 (V): H 7.729 7.729 7.527 0.202 RESID 29 (T): N 115.174 115.174 115.605 -0.431 RESID 29 (T): HA 4.710 4.710 4.784 -0.074 RESID 29 (T): CA 58.801 58.801 60.477 -1.676 RESID 29 (T): CB 72.384 72.384 70.886 1.498 RESID 29 (T): H 6.839 6.839 7.917 -1.078 RESID 30 (E): N 120.999 120.999 121.126 -0.127 RESID 30 (E): HA 3.649 3.649 4.059 -0.410 RESID 30 (E): CA 60.107 60.107 59.641 0.466 RESID 30 (E): CB 29.268 29.268 29.420 -0.152 RESID 30 (E): H 9.362 9.362 9.006 0.356 RESID 31 (E): N 117.782 117.782 119.201 -1.419 RESID 31 (E): HA 4.057 4.057 4.150 -0.093 RESID 31 (E): CA 60.557 60.557 59.082 1.475 RESID 31 (E): CB 28.222 28.222 29.252 -1.030 RESID 31 (E): H 8.855 8.855 8.576 0.279 RESID 32 (L): N 122.456 122.456 121.362 1.094 RESID 32 (L): HA 4.294 4.294 4.105 0.189 RESID 32 (L): CA 58.180 58.180 57.771 0.409 RESID 32 (L): CB 42.307 42.307 41.914 0.393 RESID 32 (L): H 7.873 7.873 7.384 0.489 RESID 33 (L): N 116.678 116.678 118.677 -1.999 RESID 33 (L): HA 4.143 4.143 3.999 0.144 RESID 33 (L): CA 57.557 57.557 58.001 -0.444 RESID 33 (L): CB 42.668 42.668 41.604 1.064 RESID 33 (L): H 7.705 7.705 8.111 -0.406 RESID 34 (F): N 121.458 121.458 120.455 1.003 RESID 34 (F): HA 3.787 3.787 4.217 -0.430 RESID 34 (F): CA 62.606 62.606 61.944 0.662 RESID 34 (F): CB 39.466 39.466 39.621 -0.155 RESID 34 (F): H 9.047 9.047 8.277 0.770 RESID 35 (E): N 117.448 117.448 119.384 -1.936 RESID 35 (E): HA 4.081 4.081 4.012 0.069 RESID 35 (E): CA 59.195 59.195 59.071 0.124 RESID 35 (E): CB 29.744 29.744 29.332 0.412 RESID 35 (E): H 7.937 7.937 8.141 -0.204 RESID 36 (L): N 119.947 119.947 120.382 -0.435 RESID 36 (L): HA 4.144 4.144 4.167 -0.023 RESID 36 (L): CA 57.880 57.880 57.101 0.779 RESID 36 (L): CB 43.212 43.212 42.349 0.863 RESID 36 (L): H 8.247 8.247 7.535 0.712 RESID 37 (F): N 114.426 114.426 117.110 -2.684 RESID 37 (F): HA 4.032 4.032 4.470 -0.438 RESID 37 (F): CA 62.338 62.338 60.668 1.670 RESID 37 (F): CB 37.658 37.658 38.886 -1.228 RESID 37 (F): H 8.854 8.854 8.005 0.849 RESID 38 (H): CB 28.380 28.380 29.963 -1.583 RESID 39 (Q): N 116.348 116.348 117.269 -0.921 RESID 39 (Q): HA 4.087 4.087 4.167 -0.080 RESID 39 (Q): CA 58.184 58.184 57.928 0.256 RESID 39 (Q): CB 29.694 29.694 28.812 0.881 RESID 39 (Q): H 7.461 7.461 8.060 -0.599 RESID 40 (A): N 118.672 118.672 119.699 -1.027 RESID 40 (A): HA 4.451 4.451 4.599 -0.148 RESID 40 (A): CA 51.865 51.865 52.637 -0.772 RESID 40 (A): CB 20.137 20.137 20.244 -0.107 RESID 40 (A): H 8.045 8.045 7.875 0.170 RESID 41 (G): N 108.455 108.455 106.724 1.731 RESID 41 (G): CA 44.335 44.335 44.857 -0.522 RESID 41 (G): H 7.644 7.644 7.406 0.238 RESID 43 (V): HA 3.826 3.826 3.265 0.561 RESID 43 (V): CA 61.767 61.767 61.799 -0.032 RESID 43 (V): CB 34.452 34.452 32.002 2.450 RESID 44 (I): N 124.415 124.415 126.544 -2.129 RESID 44 (I): HA 4.165 4.165 3.990 0.175 RESID 44 (I): CA 61.615 61.615 63.264 -1.649 RESID 44 (I): CB 37.807 37.807 37.890 -0.083 RESID 44 (I): H 8.882 8.882 8.437 0.445 RESID 45 (K): N 116.560 116.560 116.319 0.241 RESID 45 (K): HA 4.675 4.675 4.654 0.021 RESID 45 (K): CA 55.730 55.730 55.892 -0.162 RESID 45 (K): CB 35.879 35.879 34.874 1.005 RESID 45 (K): H 7.466 7.466 7.374 0.092 RESID 46 (V): N 122.821 122.821 120.031 2.790 RESID 46 (V): HA 4.728 4.728 4.898 -0.170 RESID 46 (V): CA 61.005 61.005 60.643 0.362 RESID 46 (V): CB 34.728 34.728 35.372 -0.644 RESID 46 (V): H 8.662 8.662 8.517 0.145 RESID 47 (K): N 125.397 125.397 124.394 1.003 RESID 47 (K): HA 4.893 4.893 4.947 -0.054 RESID 47 (K): CA 53.717 53.717 54.273 -0.556 RESID 47 (K): CB 36.707 36.707 36.283 0.424 RESID 47 (K): H 8.641 8.641 9.015 -0.374 RESID 48 (I): N 129.131 129.131 126.035 3.096 RESID 48 (I): HA 4.812 4.812 4.590 0.222 RESID 48 (I): CA 58.595 58.595 57.380 1.215 RESID 48 (I): CB 39.278 39.278 39.500 -0.222 RESID 48 (I): H 9.727 9.727 8.607 1.120 RESID 49 (P): HA 4.376 4.376 4.558 -0.182 RESID 49 (P): CA 62.653 62.653 62.199 0.454 RESID 49 (P): CB 33.096 33.096 32.411 0.685 RESID 50 (K): N 117.247 117.247 117.589 -0.342 RESID 50 (K): HA 4.920 4.920 4.414 0.506 RESID 50 (K): CA 53.878 53.878 55.529 -1.651 RESID 50 (K): CB 36.073 36.073 35.560 0.513 RESID 50 (K): H 8.290 8.290 7.997 0.293 RESID 51 (D): N 121.090 121.090 124.891 -3.801 RESID 51 (D): HA 4.642 4.642 4.513 0.129 RESID 51 (D): CA 52.265 52.265 54.759 -2.494 RESID 51 (D): CB 41.700 41.700 42.644 -0.944 RESID 51 (D): H 8.867 8.867 8.641 0.226 RESID 52 (K): N 118.114 118.114 122.635 -4.521 RESID 52 (K): HA 4.137 4.137 4.079 0.058 RESID 52 (K): CA 58.561 58.561 58.568 -0.007 RESID 52 (K): CB 31.724 31.724 31.997 -0.273 RESID 52 (K): H 8.571 8.571 8.729 -0.158 RESID 53 (D): N 118.925 118.925 117.476 1.449 RESID 53 (D): HA 4.822 4.822 4.737 0.085 RESID 53 (D): CA 54.070 54.070 52.967 1.103 RESID 53 (D): CB 41.632 41.632 41.299 0.333 RESID 53 (D): H 8.201 8.201 8.120 0.081 RESID 54 (G): N 108.767 108.767 107.894 0.873 RESID 54 (G): CA 45.294 45.294 45.252 0.042 RESID 54 (G): H 8.292 8.292 7.931 0.361 RESID 55 (K): N 123.673 123.673 119.045 4.628 RESID 55 (K): HA 4.664 4.664 4.731 -0.067 RESID 55 (K): CA 53.737 53.737 52.885 0.852 RESID 55 (K): CB 31.779 31.779 34.341 -2.562 RESID 55 (K): H 8.379 8.379 7.729 0.650 RESID 56 (P): HA 4.523 4.523 4.369 0.154 RESID 56 (P): CA 63.238 63.238 63.487 -0.249 RESID 56 (P): CB 32.665 32.665 31.459 1.206 RESID 57 (K): N 121.544 121.544 116.925 4.619 RESID 57 (K): HA 4.263 4.263 4.042 0.221 RESID 57 (K): CA 55.289 55.289 57.301 -2.012 RESID 57 (K): CB 32.036 32.036 30.407 1.629 RESID 57 (K): H 8.285 8.285 8.244 0.041 RESID 58 (Q): N 115.383 115.383 112.575 2.808 RESID 58 (Q): HA 4.346 4.346 4.006 0.340 RESID 58 (Q): CA 56.030 56.030 56.850 -0.820 RESID 58 (Q): CB 27.422 27.422 27.398 0.024 RESID 58 (Q): H 8.023 8.023 8.574 -0.551 RESID 59 (F): N 114.807 114.807 113.168 1.639 RESID 59 (F): HA 5.138 5.138 5.496 -0.358 RESID 59 (F): CA 54.994 54.994 56.052 -1.058 RESID 59 (F): CB 42.199 42.199 42.294 -0.095 RESID 59 (F): H 7.020 7.020 7.782 -0.762 RESID 60 (A): N 116.568 116.568 120.956 -4.388 RESID 60 (A): HA 5.037 5.037 4.795 0.242 RESID 60 (A): CA 49.032 49.032 51.496 -2.464 RESID 60 (A): CB 25.505 25.505 22.397 3.108 RESID 60 (A): H 8.651 8.651 8.914 -0.263 RESID 61 (F): N 115.303 115.303 115.392 -0.089 RESID 61 (F): HA 5.556 5.556 5.391 0.165 RESID 61 (F): CA 55.844 55.844 56.765 -0.921 RESID 61 (F): CB 41.864 41.864 44.269 -2.405 RESID 61 (F): H 8.693 8.693 8.148 0.545 RESID 62 (V): N 123.431 123.431 119.465 3.966 RESID 62 (V): HA 4.214 4.214 4.677 -0.463 RESID 62 (V): CA 61.261 61.261 60.750 0.511 RESID 62 (V): CB 34.004 34.004 35.215 -1.211 RESID 62 (V): H 8.919 8.919 8.477 0.442 RESID 63 (N): N 124.921 124.921 122.052 2.869 RESID 63 (N): HA 5.405 5.405 5.095 0.310 RESID 63 (N): CA 51.879 51.879 52.023 -0.144 RESID 63 (N): CB 41.433 41.433 41.383 0.050 RESID 63 (N): H 8.739 8.739 8.660 0.079 RESID 64 (F): N 124.871 124.871 119.529 5.342 RESID 64 (F): H 9.366 9.366 8.590 0.776 RESID 71 (P): HA 4.337 4.337 4.175 0.162 RESID 71 (P): CA 65.335 65.335 62.970 2.365 RESID 72 (Y): N 117.100 117.100 127.738 -10.638 RESID 72 (Y): HA 4.417 4.417 3.872 0.545 RESID 72 (Y): CA 60.059 60.059 62.473 -2.414 RESID 72 (Y): CB 38.417 38.417 38.498 -0.081 RESID 72 (Y): H 6.552 6.552 8.748 -2.196 RESID 73 (A): N 120.670 120.670 120.798 -0.128 RESID 73 (A): HA 3.689 3.689 3.990 -0.301 RESID 73 (A): CA 55.419 55.419 54.605 0.814 RESID 73 (A): CB 19.298 19.298 18.256 1.042 RESID 73 (A): H 8.655 8.655 8.376 0.279 RESID 74 (M): N 114.988 114.988 115.539 -0.551 RESID 74 (M): HA 3.976 3.976 4.213 -0.237 RESID 74 (M): CA 59.048 59.048 57.972 1.076 RESID 74 (M): CB 31.881 31.881 32.741 -0.860 RESID 74 (M): H 7.871 7.871 7.727 0.144 RESID 75 (N): N 115.658 115.658 115.238 0.420 RESID 75 (N): HA 4.461 4.461 4.689 -0.228 RESID 75 (N): CA 55.695 55.695 54.386 1.309 RESID 75 (N): CB 38.867 38.867 39.509 -0.642 RESID 75 (N): H 7.672 7.672 7.698 -0.026 RESID 76 (L): N 119.070 119.070 120.521 -1.451 RESID 76 (L): HA 4.093 4.093 4.000 0.093 RESID 76 (L): CA 57.186 57.186 56.972 0.214 RESID 76 (L): CB 44.334 44.334 41.951 2.383 RESID 76 (L): H 8.314 8.314 7.866 0.448 RESID 77 (L): HA 4.460 4.460 4.356 0.104 RESID 77 (L): CA 54.368 54.368 54.807 -0.439 RESID 77 (L): CB 43.182 43.182 41.457 1.725 RESID 78 (N): N 117.194 117.194 118.185 -0.991 RESID 78 (N): HA 4.344 4.344 4.508 -0.164 RESID 78 (N): CA 55.572 55.572 54.399 1.173 RESID 78 (N): CB 37.867 37.867 37.495 0.372 RESID 78 (N): H 7.365 7.365 8.310 -0.945 RESID 79 (G): N 113.761 113.761 107.396 6.365 RESID 79 (G): CA 45.708 45.708 44.726 0.982 RESID 79 (G): H 7.984 7.984 8.156 -0.172 RESID 80 (I): N 120.929 120.929 117.339 3.590 RESID 80 (I): HA 4.014 4.014 4.633 -0.619 RESID 80 (I): CA 61.916 61.916 60.037 1.879 RESID 80 (I): CB 37.786 37.786 40.701 -2.915 RESID 80 (I): H 7.608 7.608 7.348 0.260 RESID 81 (K): N 123.780 123.780 124.129 -0.349 RESID 81 (K): HA 4.373 4.373 4.562 -0.189 RESID 81 (K): CA 56.191 56.191 56.384 -0.193 RESID 81 (K): CB 33.566 33.566 33.219 0.347 RESID 81 (K): H 8.403 8.403 8.080 0.323 RESID 82 (L): N 123.379 123.379 119.786 3.593 RESID 82 (L): H 8.005 8.005 8.379 -0.374 RESID 83 (Y): HA 4.017 4.017 4.303 -0.286 RESID 83 (Y): CA 59.067 59.067 59.578 -0.510 RESID 83 (Y): CB 35.388 35.388 38.203 -2.815 RESID 84 (G): N 101.910 101.910 105.390 -3.480 RESID 84 (G): CA 45.257 45.257 45.153 0.104 RESID 84 (G): H 8.529 8.529 7.951 0.578 RESID 85 (R): N 122.603 122.603 122.032 0.571 RESID 85 (R): HA 5.097 5.097 4.797 0.300 RESID 85 (R): CA 52.822 52.822 53.185 -0.363 RESID 85 (R): CB 33.098 33.098 31.217 1.881 RESID 85 (R): H 7.702 7.702 8.175 -0.473 RESID 86 (P): HA 4.574 4.574 4.434 0.140 RESID 86 (P): CA 61.715 61.715 62.002 -0.287 RESID 86 (P): CB 31.935 31.935 32.635 -0.700 RESID 87 (I): N 121.380 121.380 124.132 -2.752 RESID 87 (I): HA 4.604 4.604 3.865 0.739 RESID 87 (I): CA 62.152 62.152 61.416 0.736 RESID 87 (I): CB 38.662 38.662 37.046 1.616 RESID 87 (I): H 8.704 8.704 8.481 0.223 RESID 88 (K): N 123.494 123.494 130.235 -6.741 RESID 88 (K): HA 4.953 4.953 4.667 0.286 RESID 88 (K): CA 54.448 54.448 53.746 0.702 RESID 88 (K): CB 34.341 34.341 32.953 1.388 RESID 88 (K): H 7.937 7.937 8.849 -0.912 RESID 89 (I): N 127.611 127.611 127.203 0.408 RESID 89 (I): HA 5.085 5.085 4.430 0.655 RESID 89 (I): CA 60.925 60.925 62.393 -1.468 RESID 89 (I): CB 39.108 39.108 38.709 0.399 RESID 89 (I): H 8.854 8.854 8.957 -0.103 RESID 90 (Q): N 124.381 124.381 125.080 -0.699 RESID 90 (Q): HA 4.747 4.747 4.720 0.027 RESID 90 (Q): CA 54.322 54.322 54.844 -0.522 RESID 90 (Q): CB 33.776 33.776 32.503 1.273 RESID 90 (Q): H 9.485 9.485 8.778 0.707 RESID 91 (F): N 121.091 121.091 122.067 -0.976 RESID 91 (F): HA 4.645 4.645 4.788 -0.143 RESID 91 (F): CA 57.696 57.696 57.651 0.045 RESID 91 (F): CB 39.457 39.457 42.118 -2.661 RESID 91 (F): H 8.680 8.680 8.618 0.062 RESID 94 (G): CA 45.240 45.240 44.550 0.690 RESID 95 (S): N 114.823 114.823 120.192 -5.369 RESID 95 (S): HA 4.018 4.018 4.264 -0.246 RESID 95 (S): CA 57.341 57.341 59.764 -2.423 RESID 95 (S): CB 64.102 64.102 64.304 -0.202 RESID 95 (S): H 8.048 8.048 8.798 -0.750 RESID 98 (A): HA 4.525 4.525 4.423 0.102 RESID 98 (A): CA 50.298 50.298 50.400 -0.102 RESID 98 (A): CB 18.359 18.359 18.625 -0.266 RESID 99 (P): HA 4.407 4.407 4.313 0.094 RESID 99 (P): CA 63.189 63.189 63.150 0.039 RESID 99 (P): CB 32.066 32.066 32.502 -0.435 RESID 100 (Q): N 121.060 121.060 120.605 0.455 RESID 100 (Q): HA 4.342 4.342 4.109 0.233 RESID 100 (Q): CA 55.418 55.418 57.505 -2.087 RESID 100 (Q): CB 29.837 29.837 29.104 0.733 RESID 100 (Q): H 8.551 8.551 8.422 0.129 N HA C CA CB H RESID 4 (F): 0.319 -0.030 ----- 0.584 -0.100 0.118 RESID 5 (E): 1.163 -0.395 ----- 1.817 0.309 0.068 RESID 6 (L): -0.679 -0.087 ----- 1.911 -0.868 0.100 RESID 7 (R): -1.663 -0.058 ----- 0.803 -0.267 -0.221 RESID 9 (Q): ----- -0.274 ----- 1.968 -0.068 ----- RESID 10 (Q): 1.522 -0.079 ----- 0.223 -0.390 -0.156 RESID 11 (A): 2.408 -0.254 ----- 2.449 -2.071 0.515 RESID 12 (L): 0.655 -0.425 ----- 0.712 0.016 -0.126 RESID 13 (A): -3.938 -0.192 ----- 2.063 -2.773 -0.111 RESID 14 (E): -2.657 -0.258 ----- 3.059 1.648 -0.328 RESID 15 (A): 0.379 -0.194 ----- 2.460 -1.335 -0.332 RESID 16 (D): -2.752 0.060 ----- 2.224 -0.394 -0.475 RESID 17 (R): ----- 0.639 ----- -1.616 1.842 ----- RESID 18 (T): 6.376 1.020 ----- 0.881 0.246 0.425 RESID 19 (L): -1.625 0.157 ----- -1.235 2.225 0.083 RESID 20 (F): -5.531 0.676 ----- -1.766 0.544 0.317 RESID 21 (V): 0.953 -0.402 ----- -0.770 -1.352 1.188 RESID 22 (G): 0.227 ----- ----- 0.074 ----- -0.260 RESID 23 (N): 0.705 -0.006 ----- -0.573 1.185 0.499 RESID 24 (L): -4.711 -0.252 ----- -1.392 -0.072 0.115 RESID 25 (E): 5.478 -0.201 ----- 0.898 -0.994 0.272 RESID 26 (T): 2.950 -0.224 ----- 0.619 -0.176 -0.115 RESID 27 (K): -3.770 -0.473 ----- 2.923 -0.187 0.013 RESID 28 (V): -2.484 -0.460 ----- 2.375 -1.414 0.202 RESID 29 (T): -0.431 -0.074 ----- -1.676 1.498 -1.078 RESID 30 (E): -0.127 -0.410 ----- 0.466 -0.152 0.356 RESID 31 (E): -1.419 -0.093 ----- 1.475 -1.030 0.279 RESID 32 (L): 1.094 0.189 ----- 0.409 0.393 0.489 RESID 33 (L): -1.999 0.144 ----- -0.444 1.064 -0.406 RESID 34 (F): 1.003 -0.430 ----- 0.662 -0.155 0.770 RESID 35 (E): -1.936 0.069 ----- 0.124 0.412 -0.204 RESID 36 (L): -0.435 -0.023 ----- 0.779 0.863 0.712 RESID 37 (F): -2.684 -0.438 ----- 1.670 -1.228 0.849 RESID 38 (H): ----- ----- ----- ----- -1.583 ----- RESID 39 (Q): -0.921 -0.080 ----- 0.256 0.881 -0.599 RESID 40 (A): -1.027 -0.148 ----- -0.772 -0.107 0.170 RESID 41 (G): 1.731 ----- ----- -0.522 ----- 0.238 RESID 43 (V): ----- 0.561 ----- -0.032 2.450 ----- RESID 44 (I): -2.129 0.175 ----- -1.649 -0.083 0.445 RESID 45 (K): 0.241 0.021 ----- -0.162 1.005 0.092 RESID 46 (V): 2.790 -0.170 ----- 0.362 -0.644 0.145 RESID 47 (K): 1.003 -0.054 ----- -0.556 0.424 -0.374 RESID 48 (I): 3.096 0.222 ----- 1.215 -0.222 1.120 RESID 49 (P): ----- -0.182 ----- 0.454 0.685 ----- RESID 50 (K): -0.342 0.506 ----- -1.651 0.513 0.293 RESID 51 (D): -3.801 0.129 ----- -2.494 -0.944 0.226 RESID 52 (K): -4.521 0.058 ----- -0.007 -0.273 -0.158 RESID 53 (D): 1.449 0.085 ----- 1.103 0.333 0.081 RESID 54 (G): 0.873 ----- ----- 0.042 ----- 0.361 RESID 55 (K): 4.628 -0.067 ----- 0.852 -2.562 0.650 RESID 56 (P): ----- 0.154 ----- -0.249 1.206 ----- RESID 57 (K): 4.619 0.221 ----- -2.012 1.629 0.041 RESID 58 (Q): 2.808 0.340 ----- -0.820 0.024 -0.551 RESID 59 (F): 1.639 -0.358 ----- -1.058 -0.095 -0.762 RESID 60 (A): -4.388 0.242 ----- -2.464 3.108 -0.263 RESID 61 (F): -0.089 0.165 ----- -0.921 -2.405 0.545 RESID 62 (V): 3.966 -0.463 ----- 0.511 -1.211 0.442 RESID 63 (N): 2.869 0.310 ----- -0.144 0.050 0.079 RESID 64 (F): 5.342 ----- ----- ----- ----- 0.776 RESID 71 (P): ----- 0.162 ----- 2.365 ----- ----- RESID 72 (Y): -10.638 0.545 ----- -2.414 -0.081 -2.196 RESID 73 (A): -0.128 -0.301 ----- 0.814 1.042 0.279 RESID 74 (M): -0.551 -0.237 ----- 1.076 -0.860 0.144 RESID 75 (N): 0.420 -0.228 ----- 1.309 -0.642 -0.026 RESID 76 (L): -1.451 0.093 ----- 0.214 2.383 0.448 RESID 77 (L): ----- 0.104 ----- -0.439 1.725 ----- RESID 78 (N): -0.991 -0.164 ----- 1.173 0.372 -0.945 RESID 79 (G): 6.365 ----- ----- 0.982 ----- -0.172 RESID 80 (I): 3.590 -0.619 ----- 1.879 -2.915 0.260 RESID 81 (K): -0.349 -0.189 ----- -0.193 0.347 0.323 RESID 82 (L): 3.593 ----- ----- ----- ----- -0.374 RESID 83 (Y): ----- -0.286 ----- -0.510 -2.815 ----- RESID 84 (G): -3.480 ----- ----- 0.104 ----- 0.578 RESID 85 (R): 0.571 0.300 ----- -0.363 1.881 -0.473 RESID 86 (P): ----- 0.140 ----- -0.287 -0.700 ----- RESID 87 (I): -2.752 0.739 ----- 0.736 1.616 0.223 RESID 88 (K): -6.741 0.286 ----- 0.702 1.388 -0.912 RESID 89 (I): 0.408 0.655 ----- -1.468 0.399 -0.103 RESID 90 (Q): -0.699 0.027 ----- -0.522 1.273 0.707 RESID 91 (F): -0.976 -0.143 ----- 0.045 -2.661 0.062 RESID 94 (G): ----- ----- ----- 0.690 ----- ----- RESID 95 (S): -5.369 -0.246 ----- -2.423 -0.202 -0.750 RESID 98 (A): ----- 0.102 ----- -0.102 -0.266 ----- RESID 99 (P): ----- 0.094 ----- 0.039 -0.435 ----- RESID 100 (Q): 0.455 0.233 ----- -2.087 0.733 0.129 DATA CS_STAT_INFO N RMS: 3.095 ppm Count: 72 Average Difference: 0.174 +/- 3.112 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 89 Average Difference: 0.002 +/- 0.336 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: 1.330 ppm Count: 83 Average Difference: -0.197 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 77 Average Difference: -0.005 +/- 1.289 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 72 Average Difference: -0.052 +/- 0.533 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.204 4.204 4.659 -0.455 RESID 3 (E): CA 57.868 57.868 56.371 1.497 RESID 3 (E): CB 29.724 29.724 30.428 -0.704 RESID 4 (F): N 119.740 119.740 125.471 -5.731 RESID 4 (F): HA 4.424 4.424 4.546 -0.122 RESID 4 (F): CA 59.181 59.181 59.158 0.022 RESID 4 (F): CB 39.244 39.244 40.613 -1.369 RESID 4 (F): H 8.308 8.308 8.829 -0.522 RESID 5 (E): N 121.100 121.100 121.242 -0.142 RESID 5 (E): HA 4.143 4.143 4.289 -0.146 RESID 5 (E): CA 57.557 57.557 56.346 1.211 RESID 5 (E): CB 29.709 29.709 28.707 1.002 RESID 5 (E): H 8.106 8.106 8.741 -0.635 RESID 6 (L): N 122.001 122.001 121.753 0.248 RESID 6 (L): HA 4.188 4.188 4.497 -0.309 RESID 6 (L): CA 56.559 56.559 54.188 2.371 RESID 6 (L): CB 41.866 41.866 43.478 -1.612 RESID 6 (L): H 8.143 8.143 7.238 0.905 RESID 7 (R): N 120.759 120.759 122.668 -1.909 RESID 7 (R): HA 4.195 4.195 4.254 -0.059 RESID 7 (R): CA 57.442 57.442 56.584 0.858 RESID 7 (R): CB 30.154 30.154 30.569 -0.415 RESID 7 (R): H 8.205 8.205 8.426 -0.221 RESID 9 (Q): HA 4.099 4.099 4.539 -0.440 RESID 9 (Q): CA 57.781 57.781 54.598 3.183 RESID 9 (Q): CB 30.151 30.151 30.561 -0.410 RESID 10 (Q): N 120.456 120.456 118.652 1.804 RESID 10 (Q): HA 4.163 4.163 4.212 -0.049 RESID 10 (Q): CA 57.276 57.276 56.671 0.605 RESID 10 (Q): CB 28.838 28.838 29.050 -0.212 RESID 10 (Q): H 8.300 8.300 8.657 -0.357 RESID 11 (A): N 123.706 123.706 120.196 3.510 RESID 11 (A): HA 4.223 4.223 4.373 -0.150 RESID 11 (A): CA 53.647 53.647 51.396 2.251 RESID 11 (A): CB 18.506 18.506 19.319 -0.812 RESID 11 (A): H 8.164 8.164 7.447 0.717 RESID 12 (L): N 120.921 120.921 120.402 0.519 RESID 12 (L): HA 4.194 4.194 4.902 -0.708 RESID 12 (L): CA 56.397 56.397 54.758 1.639 RESID 12 (L): CB 41.917 41.917 43.526 -1.609 RESID 12 (L): H 8.106 8.106 8.854 -0.748 RESID 13 (A): N 122.753 122.753 123.963 -1.210 RESID 13 (A): HA 4.241 4.241 5.045 -0.804 RESID 13 (A): CA 53.807 53.807 51.748 2.059 RESID 13 (A): CB 18.459 18.459 21.658 -3.199 RESID 13 (A): H 8.082 8.082 8.491 -0.409 RESID 14 (E): N 117.322 117.322 119.431 -2.109 RESID 14 (E): HA 4.145 4.145 4.559 -0.414 RESID 14 (E): CA 57.792 57.792 55.663 2.128 RESID 14 (E): CB 33.094 33.094 31.907 1.187 RESID 14 (E): H 8.061 8.061 8.678 -0.617 RESID 15 (A): N 124.763 124.763 125.274 -0.511 RESID 15 (A): HA 4.124 4.124 4.706 -0.582 RESID 15 (A): CA 54.878 54.878 51.918 2.960 RESID 15 (A): CB 18.338 18.338 21.093 -2.755 RESID 15 (A): H 8.187 8.187 8.327 -0.140 RESID 16 (D): N 116.873 116.873 120.867 -3.994 RESID 16 (D): HA 4.792 4.792 4.725 0.067 RESID 16 (D): CA 55.590 55.590 54.184 1.405 RESID 16 (D): CB 40.570 40.570 42.012 -1.442 RESID 16 (D): H 8.265 8.265 8.643 -0.378 RESID 17 (R): HA 4.622 4.622 2.764 1.858 RESID 17 (R): CA 56.102 56.102 56.502 -0.400 RESID 17 (R): CB 31.110 31.110 28.928 2.182 RESID 18 (T): N 116.427 116.427 110.759 5.668 RESID 18 (T): HA 5.705 5.705 5.255 0.450 RESID 18 (T): CA 61.803 61.803 61.214 0.589 RESID 18 (T): CB 71.287 71.287 71.437 -0.150 RESID 18 (T): H 7.746 7.746 7.450 0.296 RESID 19 (L): N 123.139 123.139 127.038 -3.899 RESID 19 (L): HA 5.032 5.032 5.113 -0.081 RESID 19 (L): CA 53.216 53.216 53.582 -0.366 RESID 19 (L): CB 45.957 45.957 45.435 0.522 RESID 19 (L): H 9.115 9.115 9.401 -0.286 RESID 20 (F): N 123.458 123.458 128.900 -5.442 RESID 20 (F): HA 5.003 5.003 3.764 1.239 RESID 20 (F): CA 56.576 56.576 57.535 -0.959 RESID 20 (F): CB 41.207 41.207 40.174 1.033 RESID 20 (F): H 8.698 8.698 8.397 0.301 RESID 21 (V): N 127.543 127.543 127.348 0.195 RESID 21 (V): HA 4.477 4.477 4.747 -0.270 RESID 21 (V): CA 60.751 60.751 60.713 0.038 RESID 21 (V): CB 33.228 33.228 34.578 -1.351 RESID 21 (V): H 8.747 8.747 7.881 0.866 RESID 22 (G): N 112.849 112.849 111.927 0.922 RESID 22 (G): CA 43.109 43.109 42.874 0.235 RESID 22 (G): H 9.050 9.050 8.937 0.113 RESID 23 (N): N 116.374 116.374 115.541 0.833 RESID 23 (N): HA 4.443 4.443 4.387 0.056 RESID 23 (N): CA 53.356 53.356 53.976 -0.620 RESID 23 (N): CB 38.951 38.951 37.948 1.003 RESID 23 (N): H 8.775 8.775 8.239 0.536 RESID 24 (L): N 113.779 113.779 118.657 -4.878 RESID 24 (L): HA 4.165 4.165 4.299 -0.134 RESID 24 (L): CA 53.988 53.988 55.297 -1.309 RESID 24 (L): CB 42.470 42.470 42.255 0.215 RESID 24 (L): H 7.484 7.484 7.587 -0.103 RESID 25 (E): N 125.494 125.494 119.429 6.065 RESID 25 (E): HA 4.237 4.237 4.372 -0.135 RESID 25 (E): CA 56.922 56.922 56.186 0.736 RESID 25 (E): CB 30.184 30.184 31.335 -1.151 RESID 25 (E): H 8.614 8.614 8.457 0.157 RESID 26 (T): N 117.323 117.323 112.771 4.552 RESID 26 (T): HA 3.929 3.929 4.116 -0.187 RESID 26 (T): CA 65.338 65.338 64.764 0.574 RESID 26 (T): CB 68.869 68.869 68.723 0.146 RESID 26 (T): H 8.446 8.446 8.668 -0.223 RESID 27 (K): N 116.583 116.583 119.283 -2.700 RESID 27 (K): HA 3.969 3.969 4.471 -0.502 RESID 27 (K): CA 57.154 57.154 55.182 1.972 RESID 27 (K): CB 31.640 31.640 32.546 -0.906 RESID 27 (K): H 7.815 7.815 7.550 0.265 RESID 28 (V): N 119.890 119.890 122.247 -2.357 RESID 28 (V): HA 3.688 3.688 4.044 -0.356 RESID 28 (V): CA 65.494 65.494 63.023 2.471 RESID 28 (V): CB 31.235 31.235 32.532 -1.296 RESID 28 (V): H 7.729 7.729 7.401 0.328 RESID 29 (T): N 115.174 115.174 115.727 -0.553 RESID 29 (T): HA 4.710 4.710 4.729 -0.019 RESID 29 (T): CA 58.801 58.801 60.382 -1.581 RESID 29 (T): CB 72.384 72.384 71.321 1.063 RESID 29 (T): H 6.839 6.839 7.895 -1.056 RESID 30 (E): N 120.999 120.999 119.605 1.394 RESID 30 (E): HA 3.649 3.649 4.162 -0.513 RESID 30 (E): CA 60.107 60.107 59.297 0.809 RESID 30 (E): CB 29.268 29.268 29.523 -0.255 RESID 30 (E): H 9.362 9.362 8.931 0.431 RESID 31 (E): N 117.782 117.782 120.491 -2.709 RESID 31 (E): HA 4.057 4.057 4.186 -0.129 RESID 31 (E): CA 60.557 60.557 58.897 1.660 RESID 31 (E): CB 28.222 28.222 29.476 -1.254 RESID 31 (E): H 8.855 8.855 7.849 1.006 RESID 32 (L): N 122.456 122.456 121.829 0.627 RESID 32 (L): HA 4.294 4.294 4.357 -0.063 RESID 32 (L): CA 58.180 58.180 57.568 0.612 RESID 32 (L): CB 42.307 42.307 42.053 0.254 RESID 32 (L): H 7.873 7.873 7.595 0.278 RESID 33 (L): N 116.678 116.678 118.806 -2.128 RESID 33 (L): HA 4.143 4.143 3.867 0.276 RESID 33 (L): CA 57.557 57.557 57.987 -0.430 RESID 33 (L): CB 42.668 42.668 41.788 0.880 RESID 33 (L): H 7.705 7.705 7.833 -0.128 RESID 34 (F): N 121.458 121.458 120.083 1.375 RESID 34 (F): HA 3.787 3.787 4.143 -0.356 RESID 34 (F): CA 62.606 62.606 61.715 0.891 RESID 34 (F): CB 39.466 39.466 39.482 -0.016 RESID 34 (F): H 9.047 9.047 8.002 1.045 RESID 35 (E): N 117.448 117.448 119.005 -1.557 RESID 35 (E): HA 4.081 4.081 4.047 0.034 RESID 35 (E): CA 59.195 59.195 59.019 0.176 RESID 35 (E): CB 29.744 29.744 29.374 0.370 RESID 35 (E): H 7.937 7.937 8.309 -0.372 RESID 36 (L): N 119.947 119.947 120.148 -0.201 RESID 36 (L): HA 4.144 4.144 4.019 0.125 RESID 36 (L): CA 57.880 57.880 57.311 0.569 RESID 36 (L): CB 43.212 43.212 42.240 0.972 RESID 36 (L): H 8.247 8.247 7.228 1.019 RESID 37 (F): N 114.426 114.426 116.618 -2.192 RESID 37 (F): HA 4.032 4.032 4.449 -0.417 RESID 37 (F): CA 62.338 62.338 58.834 3.504 RESID 37 (F): CB 37.658 37.658 38.118 -0.460 RESID 37 (F): H 8.854 8.854 8.096 0.758 RESID 38 (H): CB 28.380 28.380 29.700 -1.320 RESID 39 (Q): N 116.348 116.348 116.986 -0.638 RESID 39 (Q): HA 4.087 4.087 3.964 0.123 RESID 39 (Q): CA 58.184 58.184 57.758 0.426 RESID 39 (Q): CB 29.694 29.694 28.730 0.965 RESID 39 (Q): H 7.461 7.461 7.877 -0.416 RESID 40 (A): N 118.672 118.672 117.282 1.390 RESID 40 (A): HA 4.451 4.451 4.674 -0.223 RESID 40 (A): CA 51.865 51.865 52.071 -0.206 RESID 40 (A): CB 20.137 20.137 20.122 0.015 RESID 40 (A): H 8.045 8.045 7.414 0.631 RESID 41 (G): N 108.455 108.455 107.545 0.910 RESID 41 (G): CA 44.335 44.335 44.622 -0.287 RESID 41 (G): H 7.644 7.644 7.470 0.174 RESID 43 (V): HA 3.826 3.826 4.289 -0.463 RESID 43 (V): CA 61.767 61.767 61.479 0.288 RESID 43 (V): CB 34.452 34.452 32.863 1.589 RESID 44 (I): N 124.415 124.415 129.986 -5.571 RESID 44 (I): HA 4.165 4.165 4.100 0.065 RESID 44 (I): CA 61.615 61.615 63.787 -2.172 RESID 44 (I): CB 37.807 37.807 38.639 -0.832 RESID 44 (I): H 8.882 8.882 8.952 -0.070 RESID 45 (K): N 116.560 116.560 117.406 -0.846 RESID 45 (K): HA 4.675 4.675 4.711 -0.036 RESID 45 (K): CA 55.730 55.730 55.717 0.013 RESID 45 (K): CB 35.879 35.879 34.971 0.908 RESID 45 (K): H 7.466 7.466 7.626 -0.160 RESID 46 (V): N 122.821 122.821 120.203 2.618 RESID 46 (V): HA 4.728 4.728 4.866 -0.138 RESID 46 (V): CA 61.005 61.005 61.053 -0.049 RESID 46 (V): CB 34.728 34.728 34.989 -0.261 RESID 46 (V): H 8.662 8.662 8.508 0.154 RESID 47 (K): N 125.397 125.397 126.229 -0.832 RESID 47 (K): HA 4.893 4.893 4.979 -0.086 RESID 47 (K): CA 53.717 53.717 54.491 -0.774 RESID 47 (K): CB 36.707 36.707 35.271 1.436 RESID 47 (K): H 8.641 8.641 9.287 -0.646 RESID 48 (I): N 129.131 129.131 128.288 0.843 RESID 48 (I): HA 4.812 4.812 4.676 0.136 RESID 48 (I): CA 58.595 58.595 57.322 1.272 RESID 48 (I): CB 39.278 39.278 38.866 0.412 RESID 48 (I): H 9.727 9.727 8.467 1.260 RESID 49 (P): HA 4.376 4.376 4.648 -0.272 RESID 49 (P): CA 62.653 62.653 62.196 0.457 RESID 49 (P): CB 33.096 33.096 32.742 0.353 RESID 50 (K): N 117.247 117.247 117.836 -0.589 RESID 50 (K): HA 4.920 4.920 4.378 0.542 RESID 50 (K): CA 53.878 53.878 55.757 -1.879 RESID 50 (K): CB 36.073 36.073 35.105 0.968 RESID 50 (K): H 8.290 8.290 8.063 0.227 RESID 51 (D): N 121.090 121.090 125.767 -4.677 RESID 51 (D): HA 4.642 4.642 4.508 0.134 RESID 51 (D): CA 52.265 52.265 54.609 -2.344 RESID 51 (D): CB 41.700 41.700 42.648 -0.948 RESID 51 (D): H 8.867 8.867 8.621 0.246 RESID 52 (K): N 118.114 118.114 122.406 -4.292 RESID 52 (K): HA 4.137 4.137 4.049 0.088 RESID 52 (K): CA 58.561 58.561 58.734 -0.173 RESID 52 (K): CB 31.724 31.724 31.943 -0.219 RESID 52 (K): H 8.571 8.571 8.710 -0.139 RESID 53 (D): N 118.925 118.925 118.110 0.815 RESID 53 (D): HA 4.822 4.822 4.537 0.285 RESID 53 (D): CA 54.070 54.070 53.910 0.160 RESID 53 (D): CB 41.632 41.632 41.170 0.462 RESID 53 (D): H 8.201 8.201 7.931 0.270 RESID 54 (G): N 108.767 108.767 108.394 0.373 RESID 54 (G): CA 45.294 45.294 45.404 -0.110 RESID 54 (G): H 8.292 8.292 8.125 0.167 RESID 55 (K): N 123.673 123.673 119.397 4.276 RESID 55 (K): HA 4.664 4.664 4.732 -0.068 RESID 55 (K): CA 53.737 53.737 52.892 0.845 RESID 55 (K): CB 31.779 31.779 34.810 -3.031 RESID 55 (K): H 8.379 8.379 7.318 1.061 RESID 56 (P): HA 4.523 4.523 4.377 0.146 RESID 56 (P): CA 63.238 63.238 63.318 -0.080 RESID 56 (P): CB 32.665 32.665 31.317 1.348 RESID 57 (K): N 121.544 121.544 116.739 4.805 RESID 57 (K): HA 4.263 4.263 3.955 0.308 RESID 57 (K): CA 55.289 55.289 57.294 -2.005 RESID 57 (K): CB 32.036 32.036 30.192 1.845 RESID 57 (K): H 8.285 8.285 8.199 0.086 RESID 58 (Q): N 115.383 115.383 112.944 2.439 RESID 58 (Q): HA 4.346 4.346 3.984 0.362 RESID 58 (Q): CA 56.030 56.030 56.989 -0.959 RESID 58 (Q): CB 27.422 27.422 27.419 0.003 RESID 58 (Q): H 8.023 8.023 8.484 -0.461 RESID 59 (F): N 114.807 114.807 113.705 1.102 RESID 59 (F): HA 5.138 5.138 5.177 -0.039 RESID 59 (F): CA 54.994 54.994 56.054 -1.060 RESID 59 (F): CB 42.199 42.199 41.639 0.560 RESID 59 (F): H 7.020 7.020 7.932 -0.912 RESID 60 (A): N 116.568 116.568 119.781 -3.213 RESID 60 (A): HA 5.037 5.037 4.753 0.284 RESID 60 (A): CA 49.032 49.032 52.083 -3.051 RESID 60 (A): CB 25.505 25.505 22.263 3.242 RESID 60 (A): H 8.651 8.651 8.813 -0.162 RESID 61 (F): N 115.303 115.303 116.722 -1.419 RESID 61 (F): HA 5.556 5.556 5.661 -0.105 RESID 61 (F): CA 55.844 55.844 56.691 -0.847 RESID 61 (F): CB 41.864 41.864 44.287 -2.423 RESID 61 (F): H 8.693 8.693 8.915 -0.222 RESID 62 (V): N 123.431 123.431 121.004 2.427 RESID 62 (V): HA 4.214 4.214 4.692 -0.478 RESID 62 (V): CA 61.261 61.261 60.892 0.369 RESID 62 (V): CB 34.004 34.004 34.328 -0.324 RESID 62 (V): H 8.919 8.919 8.778 0.141 RESID 63 (N): N 124.921 124.921 124.162 0.759 RESID 63 (N): HA 5.405 5.405 5.418 -0.013 RESID 63 (N): CA 51.879 51.879 52.602 -0.723 RESID 63 (N): CB 41.433 41.433 41.198 0.235 RESID 63 (N): H 8.739 8.739 8.963 -0.224 RESID 64 (F): N 124.871 124.871 121.592 3.279 RESID 64 (F): H 9.366 9.366 8.888 0.478 RESID 71 (P): HA 4.337 4.337 4.128 0.209 RESID 71 (P): CA 65.335 65.335 62.537 2.798 RESID 72 (Y): N 117.100 117.100 127.473 -10.373 RESID 72 (Y): HA 4.417 4.417 4.012 0.405 RESID 72 (Y): CA 60.059 60.059 61.889 -1.830 RESID 72 (Y): CB 38.417 38.417 39.180 -0.763 RESID 72 (Y): H 6.552 6.552 9.255 -2.703 RESID 73 (A): N 120.670 120.670 121.005 -0.335 RESID 73 (A): HA 3.689 3.689 4.035 -0.346 RESID 73 (A): CA 55.419 55.419 54.992 0.427 RESID 73 (A): CB 19.298 19.298 18.311 0.987 RESID 73 (A): H 8.655 8.655 8.258 0.397 RESID 74 (M): N 114.988 114.988 118.160 -3.172 RESID 74 (M): HA 3.976 3.976 4.205 -0.229 RESID 74 (M): CA 59.048 59.048 57.847 1.201 RESID 74 (M): CB 31.881 31.881 32.556 -0.674 RESID 74 (M): H 7.871 7.871 7.817 0.054 RESID 75 (N): N 115.658 115.658 116.813 -1.155 RESID 75 (N): HA 4.461 4.461 4.602 -0.141 RESID 75 (N): CA 55.695 55.695 54.814 0.881 RESID 75 (N): CB 38.867 38.867 39.452 -0.585 RESID 75 (N): H 7.672 7.672 7.688 -0.016 RESID 76 (L): N 119.070 119.070 120.042 -0.972 RESID 76 (L): HA 4.093 4.093 4.285 -0.192 RESID 76 (L): CA 57.186 57.186 56.789 0.397 RESID 76 (L): CB 44.334 44.334 42.334 2.000 RESID 76 (L): H 8.314 8.314 7.556 0.758 RESID 77 (L): HA 4.460 4.460 4.450 0.010 RESID 77 (L): CA 54.368 54.368 54.557 -0.189 RESID 77 (L): CB 43.182 43.182 41.671 1.511 RESID 78 (N): N 117.194 117.194 117.690 -0.496 RESID 78 (N): HA 4.344 4.344 4.490 -0.146 RESID 78 (N): CA 55.572 55.572 54.331 1.241 RESID 78 (N): CB 37.867 37.867 37.443 0.424 RESID 78 (N): H 7.365 7.365 8.585 -1.220 RESID 79 (G): N 113.761 113.761 105.490 8.271 RESID 79 (G): CA 45.708 45.708 44.833 0.875 RESID 79 (G): H 7.984 7.984 8.296 -0.312 RESID 80 (I): N 120.929 120.929 117.126 3.803 RESID 80 (I): HA 4.014 4.014 4.647 -0.633 RESID 80 (I): CA 61.916 61.916 59.945 1.971 RESID 80 (I): CB 37.786 37.786 40.754 -2.968 RESID 80 (I): H 7.608 7.608 7.289 0.319 RESID 81 (K): N 123.780 123.780 123.948 -0.168 RESID 81 (K): HA 4.373 4.373 4.562 -0.189 RESID 81 (K): CA 56.191 56.191 56.378 -0.187 RESID 81 (K): CB 33.566 33.566 33.206 0.360 RESID 81 (K): H 8.403 8.403 8.089 0.314 RESID 82 (L): N 123.379 123.379 120.226 3.153 RESID 82 (L): H 8.005 8.005 8.415 -0.410 RESID 83 (Y): HA 4.017 4.017 4.415 -0.398 RESID 83 (Y): CA 59.067 59.067 58.697 0.370 RESID 83 (Y): CB 35.388 35.388 38.291 -2.903 RESID 84 (G): N 101.910 101.910 106.809 -4.899 RESID 84 (G): CA 45.257 45.257 45.047 0.210 RESID 84 (G): H 8.529 8.529 8.021 0.508 RESID 85 (R): N 122.603 122.603 122.068 0.535 RESID 85 (R): HA 5.097 5.097 4.769 0.328 RESID 85 (R): CA 52.822 52.822 53.018 -0.196 RESID 85 (R): CB 33.098 33.098 31.076 2.022 RESID 85 (R): H 7.702 7.702 8.137 -0.435 RESID 86 (P): HA 4.574 4.574 4.493 0.081 RESID 86 (P): CA 61.715 61.715 62.226 -0.511 RESID 86 (P): CB 31.935 31.935 32.549 -0.614 RESID 87 (I): N 121.380 121.380 124.465 -3.085 RESID 87 (I): HA 4.604 4.604 3.768 0.836 RESID 87 (I): CA 62.152 62.152 61.651 0.501 RESID 87 (I): CB 38.662 38.662 36.989 1.673 RESID 87 (I): H 8.704 8.704 8.422 0.282 RESID 88 (K): N 123.494 123.494 128.907 -5.413 RESID 88 (K): HA 4.953 4.953 4.711 0.242 RESID 88 (K): CA 54.448 54.448 53.641 0.807 RESID 88 (K): CB 34.341 34.341 34.463 -0.122 RESID 88 (K): H 7.937 7.937 8.855 -0.918 RESID 89 (I): N 127.611 127.611 126.808 0.803 RESID 89 (I): HA 5.085 5.085 4.322 0.763 RESID 89 (I): CA 60.925 60.925 61.265 -0.340 RESID 89 (I): CB 39.108 39.108 38.869 0.239 RESID 89 (I): H 8.854 8.854 8.881 -0.027 RESID 90 (Q): N 124.381 124.381 124.797 -0.416 RESID 90 (Q): HA 4.747 4.747 4.780 -0.033 RESID 90 (Q): CA 54.322 54.322 54.359 -0.037 RESID 90 (Q): CB 33.776 33.776 33.070 0.706 RESID 90 (Q): H 9.485 9.485 8.940 0.545 RESID 91 (F): N 121.091 121.091 120.335 0.756 RESID 91 (F): HA 4.645 4.645 4.720 -0.075 RESID 91 (F): CA 57.696 57.696 58.248 -0.552 RESID 91 (F): CB 39.457 39.457 41.226 -1.769 RESID 91 (F): H 8.680 8.680 8.529 0.151 RESID 94 (G): CA 45.240 45.240 45.467 -0.227 RESID 95 (S): N 114.823 114.823 114.415 0.408 RESID 95 (S): HA 4.018 4.018 4.645 -0.627 RESID 95 (S): CA 57.341 57.341 57.982 -0.641 RESID 95 (S): CB 64.102 64.102 65.896 -1.794 RESID 95 (S): H 8.048 8.048 7.912 0.136 RESID 98 (A): HA 4.525 4.525 4.201 0.324 RESID 98 (A): CA 50.298 50.298 51.281 -0.983 RESID 98 (A): CB 18.359 18.359 17.771 0.588 RESID 99 (P): HA 4.407 4.407 4.519 -0.112 RESID 99 (P): CA 63.189 63.189 62.655 0.534 RESID 99 (P): CB 32.066 32.066 32.284 -0.218 RESID 100 (Q): N 121.060 121.060 118.993 2.067 RESID 100 (Q): HA 4.342 4.342 4.230 0.112 RESID 100 (Q): CA 55.418 55.418 56.090 -0.672 RESID 100 (Q): CB 29.837 29.837 28.983 0.854 RESID 100 (Q): H 8.551 8.551 8.395 0.156 N HA C CA CB H RESID 4 (F): -5.731 -0.122 ----- 0.022 -1.369 -0.522 RESID 5 (E): -0.142 -0.146 ----- 1.211 1.002 -0.635 RESID 6 (L): 0.248 -0.309 ----- 2.371 -1.612 0.905 RESID 7 (R): -1.909 -0.059 ----- 0.858 -0.415 -0.221 RESID 9 (Q): ----- -0.440 ----- 3.183 -0.410 ----- RESID 10 (Q): 1.804 -0.049 ----- 0.605 -0.212 -0.357 RESID 11 (A): 3.510 -0.150 ----- 2.251 -0.812 0.717 RESID 12 (L): 0.519 -0.708 ----- 1.639 -1.609 -0.748 RESID 13 (A): -1.210 -0.804 ----- 2.059 -3.199 -0.409 RESID 14 (E): -2.109 -0.414 ----- 2.128 1.187 -0.617 RESID 15 (A): -0.511 -0.582 ----- 2.960 -2.755 -0.140 RESID 16 (D): -3.994 0.067 ----- 1.405 -1.442 -0.378 RESID 17 (R): ----- 1.858 ----- -0.400 2.182 ----- RESID 18 (T): 5.668 0.450 ----- 0.589 -0.150 0.296 RESID 19 (L): -3.899 -0.081 ----- -0.366 0.522 -0.286 RESID 20 (F): -5.442 1.239 ----- -0.959 1.033 0.301 RESID 21 (V): 0.195 -0.270 ----- 0.038 -1.351 0.866 RESID 22 (G): 0.922 ----- ----- 0.235 ----- 0.113 RESID 23 (N): 0.833 0.056 ----- -0.620 1.003 0.536 RESID 24 (L): -4.878 -0.134 ----- -1.309 0.215 -0.103 RESID 25 (E): 6.065 -0.135 ----- 0.736 -1.151 0.157 RESID 26 (T): 4.552 -0.187 ----- 0.574 0.146 -0.223 RESID 27 (K): -2.700 -0.502 ----- 1.972 -0.906 0.265 RESID 28 (V): -2.357 -0.356 ----- 2.471 -1.296 0.328 RESID 29 (T): -0.553 -0.019 ----- -1.581 1.063 -1.056 RESID 30 (E): 1.394 -0.513 ----- 0.809 -0.255 0.431 RESID 31 (E): -2.709 -0.129 ----- 1.660 -1.254 1.006 RESID 32 (L): 0.627 -0.063 ----- 0.612 0.254 0.278 RESID 33 (L): -2.128 0.276 ----- -0.430 0.880 -0.128 RESID 34 (F): 1.375 -0.356 ----- 0.891 -0.016 1.045 RESID 35 (E): -1.557 0.034 ----- 0.176 0.370 -0.372 RESID 36 (L): -0.201 0.125 ----- 0.569 0.972 1.019 RESID 37 (F): -2.192 -0.417 ----- 3.504 -0.460 0.758 RESID 38 (H): ----- ----- ----- ----- -1.320 ----- RESID 39 (Q): -0.638 0.123 ----- 0.426 0.965 -0.416 RESID 40 (A): 1.390 -0.223 ----- -0.206 0.015 0.631 RESID 41 (G): 0.910 ----- ----- -0.287 ----- 0.174 RESID 43 (V): ----- -0.463 ----- 0.288 1.589 ----- RESID 44 (I): -5.571 0.065 ----- -2.172 -0.832 -0.070 RESID 45 (K): -0.846 -0.036 ----- 0.013 0.908 -0.160 RESID 46 (V): 2.618 -0.138 ----- -0.049 -0.261 0.154 RESID 47 (K): -0.832 -0.086 ----- -0.774 1.436 -0.646 RESID 48 (I): 0.843 0.136 ----- 1.272 0.412 1.260 RESID 49 (P): ----- -0.272 ----- 0.457 0.353 ----- RESID 50 (K): -0.589 0.542 ----- -1.879 0.968 0.227 RESID 51 (D): -4.677 0.134 ----- -2.344 -0.948 0.246 RESID 52 (K): -4.292 0.088 ----- -0.173 -0.219 -0.139 RESID 53 (D): 0.815 0.285 ----- 0.160 0.462 0.270 RESID 54 (G): 0.373 ----- ----- -0.110 ----- 0.167 RESID 55 (K): 4.276 -0.068 ----- 0.845 -3.031 1.061 RESID 56 (P): ----- 0.146 ----- -0.080 1.348 ----- RESID 57 (K): 4.805 0.308 ----- -2.005 1.845 0.086 RESID 58 (Q): 2.439 0.362 ----- -0.959 0.003 -0.461 RESID 59 (F): 1.102 -0.039 ----- -1.060 0.560 -0.912 RESID 60 (A): -3.213 0.284 ----- -3.051 3.242 -0.162 RESID 61 (F): -1.419 -0.105 ----- -0.847 -2.423 -0.222 RESID 62 (V): 2.427 -0.478 ----- 0.369 -0.324 0.141 RESID 63 (N): 0.759 -0.013 ----- -0.723 0.235 -0.224 RESID 64 (F): 3.279 ----- ----- ----- ----- 0.478 RESID 71 (P): ----- 0.209 ----- 2.798 ----- ----- RESID 72 (Y): -10.373 0.405 ----- -1.830 -0.763 -2.703 RESID 73 (A): -0.335 -0.346 ----- 0.427 0.987 0.397 RESID 74 (M): -3.172 -0.229 ----- 1.201 -0.674 0.054 RESID 75 (N): -1.155 -0.141 ----- 0.881 -0.585 -0.016 RESID 76 (L): -0.972 -0.192 ----- 0.397 2.000 0.758 RESID 77 (L): ----- 0.010 ----- -0.189 1.511 ----- RESID 78 (N): -0.496 -0.146 ----- 1.241 0.424 -1.220 RESID 79 (G): 8.271 ----- ----- 0.875 ----- -0.312 RESID 80 (I): 3.803 -0.633 ----- 1.971 -2.968 0.319 RESID 81 (K): -0.168 -0.189 ----- -0.187 0.360 0.314 RESID 82 (L): 3.153 ----- ----- ----- ----- -0.410 RESID 83 (Y): ----- -0.398 ----- 0.370 -2.903 ----- RESID 84 (G): -4.899 ----- ----- 0.210 ----- 0.508 RESID 85 (R): 0.535 0.328 ----- -0.196 2.022 -0.435 RESID 86 (P): ----- 0.081 ----- -0.511 -0.614 ----- RESID 87 (I): -3.085 0.836 ----- 0.501 1.673 0.282 RESID 88 (K): -5.413 0.242 ----- 0.807 -0.122 -0.918 RESID 89 (I): 0.803 0.763 ----- -0.340 0.239 -0.027 RESID 90 (Q): -0.416 -0.033 ----- -0.037 0.706 0.545 RESID 91 (F): 0.756 -0.075 ----- -0.552 -1.769 0.151 RESID 94 (G): ----- ----- ----- -0.227 ----- ----- RESID 95 (S): 0.408 -0.627 ----- -0.641 -1.794 0.136 RESID 98 (A): ----- 0.324 ----- -0.983 0.588 ----- RESID 99 (P): ----- -0.112 ----- 0.534 -0.218 ----- RESID 100 (Q): 2.067 0.112 ----- -0.672 0.854 0.156 DATA CS_STAT_INFO N RMS: 3.153 ppm Count: 72 Average Difference: 0.323 +/- 3.158 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 89 Average Difference: 0.024 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 83 Average Difference: -0.293 +/- 1.275 ppm DATA CS_STAT_INFO CB RMS: 1.313 ppm Count: 77 Average Difference: 0.086 +/- 1.318 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 72 Average Difference: -0.026 +/- 0.621 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.204 4.204 3.970 0.234 RESID 3 (E): CA 57.868 57.868 57.566 0.302 RESID 3 (E): CB 29.724 29.724 28.445 1.279 RESID 4 (F): N 119.740 119.740 120.808 -1.068 RESID 4 (F): HA 4.424 4.424 4.052 0.372 RESID 4 (F): CA 59.181 59.181 61.053 -1.872 RESID 4 (F): CB 39.244 39.244 39.445 -0.201 RESID 4 (F): H 8.308 8.308 7.793 0.515 RESID 5 (E): N 121.100 121.100 116.286 4.814 RESID 5 (E): HA 4.143 4.143 4.028 0.115 RESID 5 (E): CA 57.557 57.557 56.110 1.447 RESID 5 (E): CB 29.709 29.709 29.251 0.458 RESID 5 (E): H 8.106 8.106 8.631 -0.525 RESID 6 (L): N 122.001 122.001 122.021 -0.020 RESID 6 (L): HA 4.188 4.188 4.253 -0.065 RESID 6 (L): CA 56.559 56.559 54.572 1.987 RESID 6 (L): CB 41.866 41.866 42.539 -0.673 RESID 6 (L): H 8.143 8.143 7.168 0.975 RESID 7 (R): N 120.759 120.759 120.388 0.371 RESID 7 (R): HA 4.195 4.195 4.196 -0.001 RESID 7 (R): CA 57.442 57.442 56.816 0.626 RESID 7 (R): CB 30.154 30.154 29.825 0.330 RESID 7 (R): H 8.205 8.205 8.423 -0.218 RESID 9 (Q): HA 4.099 4.099 4.196 -0.097 RESID 9 (Q): CA 57.781 57.781 56.208 1.573 RESID 9 (Q): CB 30.151 30.151 29.044 1.107 RESID 10 (Q): N 120.456 120.456 118.343 2.113 RESID 10 (Q): HA 4.163 4.163 4.039 0.124 RESID 10 (Q): CA 57.276 57.276 57.035 0.241 RESID 10 (Q): CB 28.838 28.838 28.748 0.089 RESID 10 (Q): H 8.300 8.300 8.383 -0.083 RESID 11 (A): N 123.706 123.706 121.838 1.868 RESID 11 (A): HA 4.223 4.223 4.855 -0.632 RESID 11 (A): CA 53.647 53.647 50.945 2.702 RESID 11 (A): CB 18.506 18.506 20.523 -2.017 RESID 11 (A): H 8.164 8.164 7.929 0.234 RESID 12 (L): N 120.921 120.921 119.698 1.223 RESID 12 (L): HA 4.194 4.194 4.322 -0.128 RESID 12 (L): CA 56.397 56.397 54.836 1.561 RESID 12 (L): CB 41.917 41.917 42.773 -0.856 RESID 12 (L): H 8.106 8.106 8.163 -0.057 RESID 13 (A): N 122.753 122.753 122.144 0.609 RESID 13 (A): HA 4.241 4.241 4.384 -0.143 RESID 13 (A): CA 53.807 53.807 52.291 1.516 RESID 13 (A): CB 18.459 18.459 19.515 -1.056 RESID 13 (A): H 8.082 8.082 8.719 -0.637 RESID 14 (E): N 117.322 117.322 119.527 -2.205 RESID 14 (E): HA 4.145 4.145 4.513 -0.368 RESID 14 (E): CA 57.792 57.792 56.024 1.768 RESID 14 (E): CB 33.094 33.094 30.671 2.423 RESID 14 (E): H 8.061 8.061 8.603 -0.542 RESID 15 (A): N 124.763 124.763 122.122 2.641 RESID 15 (A): HA 4.124 4.124 4.569 -0.445 RESID 15 (A): CA 54.878 54.878 52.318 2.560 RESID 15 (A): CB 18.338 18.338 20.316 -1.978 RESID 15 (A): H 8.187 8.187 7.510 0.677 RESID 16 (D): N 116.873 116.873 119.281 -2.408 RESID 16 (D): HA 4.792 4.792 4.643 0.149 RESID 16 (D): CA 55.590 55.590 55.026 0.563 RESID 16 (D): CB 40.570 40.570 41.738 -1.168 RESID 16 (D): H 8.265 8.265 8.447 -0.182 RESID 17 (R): HA 4.622 4.622 4.640 -0.018 RESID 17 (R): CA 56.102 56.102 55.806 0.296 RESID 17 (R): CB 31.110 31.110 31.594 -0.484 RESID 18 (T): N 116.427 116.427 114.695 1.732 RESID 18 (T): HA 5.705 5.705 4.770 0.935 RESID 18 (T): CA 61.803 61.803 61.901 -0.098 RESID 18 (T): CB 71.287 71.287 70.318 0.969 RESID 18 (T): H 7.746 7.746 7.678 0.068 RESID 19 (L): N 123.139 123.139 125.418 -2.279 RESID 19 (L): HA 5.032 5.032 4.891 0.141 RESID 19 (L): CA 53.216 53.216 53.839 -0.623 RESID 19 (L): CB 45.957 45.957 44.244 1.713 RESID 19 (L): H 9.115 9.115 9.130 -0.015 RESID 20 (F): N 123.458 123.458 127.474 -4.016 RESID 20 (F): HA 5.003 5.003 3.877 1.126 RESID 20 (F): CA 56.576 56.576 57.209 -0.633 RESID 20 (F): CB 41.207 41.207 40.635 0.572 RESID 20 (F): H 8.698 8.698 8.114 0.584 RESID 21 (V): N 127.543 127.543 127.318 0.225 RESID 21 (V): HA 4.477 4.477 4.877 -0.400 RESID 21 (V): CA 60.751 60.751 60.974 -0.223 RESID 21 (V): CB 33.228 33.228 34.794 -1.566 RESID 21 (V): H 8.747 8.747 7.614 1.133 RESID 22 (G): N 112.849 112.849 111.779 1.070 RESID 22 (G): CA 43.109 43.109 43.314 -0.205 RESID 22 (G): H 9.050 9.050 9.169 -0.119 RESID 23 (N): N 116.374 116.374 115.920 0.454 RESID 23 (N): HA 4.443 4.443 4.425 0.018 RESID 23 (N): CA 53.356 53.356 53.931 -0.575 RESID 23 (N): CB 38.951 38.951 38.048 0.903 RESID 23 (N): H 8.775 8.775 8.302 0.473 RESID 24 (L): N 113.779 113.779 118.558 -4.779 RESID 24 (L): HA 4.165 4.165 4.306 -0.141 RESID 24 (L): CA 53.988 53.988 55.392 -1.404 RESID 24 (L): CB 42.470 42.470 42.103 0.367 RESID 24 (L): H 7.484 7.484 7.875 -0.391 RESID 25 (E): N 125.494 125.494 120.586 4.908 RESID 25 (E): HA 4.237 4.237 4.358 -0.121 RESID 25 (E): CA 56.922 56.922 56.566 0.355 RESID 25 (E): CB 30.184 30.184 31.056 -0.872 RESID 25 (E): H 8.614 8.614 8.508 0.106 RESID 26 (T): N 117.323 117.323 114.652 2.671 RESID 26 (T): HA 3.929 3.929 4.184 -0.255 RESID 26 (T): CA 65.338 65.338 65.055 0.283 RESID 26 (T): CB 68.869 68.869 68.800 0.069 RESID 26 (T): H 8.446 8.446 8.752 -0.306 RESID 27 (K): N 116.583 116.583 119.671 -3.088 RESID 27 (K): HA 3.969 3.969 4.777 -0.808 RESID 27 (K): CA 57.154 57.154 54.356 2.798 RESID 27 (K): CB 31.640 31.640 32.141 -0.501 RESID 27 (K): H 7.815 7.815 8.061 -0.246 RESID 28 (V): N 119.890 119.890 121.816 -1.926 RESID 28 (V): HA 3.688 3.688 3.976 -0.288 RESID 28 (V): CA 65.494 65.494 62.980 2.514 RESID 28 (V): CB 31.235 31.235 32.467 -1.232 RESID 28 (V): H 7.729 7.729 7.490 0.239 RESID 29 (T): N 115.174 115.174 111.599 3.575 RESID 29 (T): HA 4.710 4.710 4.718 -0.008 RESID 29 (T): CA 58.801 58.801 60.741 -1.940 RESID 29 (T): CB 72.384 72.384 70.887 1.497 RESID 29 (T): H 6.839 6.839 7.791 -0.952 RESID 30 (E): N 120.999 120.999 121.350 -0.351 RESID 30 (E): HA 3.649 3.649 3.980 -0.331 RESID 30 (E): CA 60.107 60.107 59.611 0.496 RESID 30 (E): CB 29.268 29.268 29.441 -0.173 RESID 30 (E): H 9.362 9.362 9.009 0.353 RESID 31 (E): N 117.782 117.782 118.632 -0.850 RESID 31 (E): HA 4.057 4.057 4.195 -0.138 RESID 31 (E): CA 60.557 60.557 58.715 1.842 RESID 31 (E): CB 28.222 28.222 29.281 -1.059 RESID 31 (E): H 8.855 8.855 8.676 0.179 RESID 32 (L): N 122.456 122.456 122.275 0.181 RESID 32 (L): HA 4.294 4.294 4.119 0.175 RESID 32 (L): CA 58.180 58.180 57.562 0.618 RESID 32 (L): CB 42.307 42.307 41.764 0.543 RESID 32 (L): H 7.873 7.873 7.539 0.334 RESID 33 (L): N 116.678 116.678 119.086 -2.408 RESID 33 (L): HA 4.143 4.143 3.724 0.419 RESID 33 (L): CA 57.557 57.557 58.234 -0.677 RESID 33 (L): CB 42.668 42.668 41.668 1.000 RESID 33 (L): H 7.705 7.705 7.957 -0.252 RESID 34 (F): N 121.458 121.458 119.692 1.766 RESID 34 (F): HA 3.787 3.787 4.188 -0.401 RESID 34 (F): CA 62.606 62.606 61.479 1.127 RESID 34 (F): CB 39.466 39.466 39.486 -0.020 RESID 34 (F): H 9.047 9.047 8.099 0.948 RESID 35 (E): N 117.448 117.448 118.751 -1.303 RESID 35 (E): HA 4.081 4.081 3.916 0.165 RESID 35 (E): CA 59.195 59.195 58.808 0.387 RESID 35 (E): CB 29.744 29.744 29.353 0.391 RESID 35 (E): H 7.937 7.937 8.015 -0.078 RESID 36 (L): N 119.947 119.947 119.920 0.027 RESID 36 (L): HA 4.144 4.144 4.047 0.097 RESID 36 (L): CA 57.880 57.880 57.224 0.656 RESID 36 (L): CB 43.212 43.212 42.284 0.928 RESID 36 (L): H 8.247 8.247 7.476 0.771 RESID 37 (F): N 114.426 114.426 116.047 -1.621 RESID 37 (F): HA 4.032 4.032 4.406 -0.374 RESID 37 (F): CA 62.338 62.338 58.992 3.345 RESID 37 (F): CB 37.658 37.658 38.410 -0.752 RESID 37 (F): H 8.854 8.854 8.115 0.739 RESID 38 (H): CB 28.380 28.380 29.886 -1.506 RESID 39 (Q): N 116.348 116.348 117.614 -1.266 RESID 39 (Q): HA 4.087 4.087 4.186 -0.099 RESID 39 (Q): CA 58.184 58.184 55.807 2.377 RESID 39 (Q): CB 29.694 29.694 28.514 1.180 RESID 39 (Q): H 7.461 7.461 8.202 -0.741 RESID 40 (A): N 118.672 118.672 118.906 -0.234 RESID 40 (A): HA 4.451 4.451 4.383 0.068 RESID 40 (A): CA 51.865 51.865 51.957 -0.092 RESID 40 (A): CB 20.137 20.137 18.143 1.994 RESID 40 (A): H 8.045 8.045 7.957 0.088 RESID 41 (G): N 108.455 108.455 108.003 0.452 RESID 41 (G): CA 44.335 44.335 44.381 -0.046 RESID 41 (G): H 7.644 7.644 7.382 0.262 RESID 43 (V): HA 3.826 3.826 4.408 -0.582 RESID 43 (V): CA 61.767 61.767 61.258 0.509 RESID 43 (V): CB 34.452 34.452 34.837 -0.385 RESID 44 (I): N 124.415 124.415 127.830 -3.415 RESID 44 (I): HA 4.165 4.165 4.323 -0.158 RESID 44 (I): CA 61.615 61.615 62.821 -1.206 RESID 44 (I): CB 37.807 37.807 38.774 -0.967 RESID 44 (I): H 8.882 8.882 9.118 -0.236 RESID 45 (K): N 116.560 116.560 118.117 -1.557 RESID 45 (K): HA 4.675 4.675 4.714 -0.039 RESID 45 (K): CA 55.730 55.730 55.351 0.379 RESID 45 (K): CB 35.879 35.879 35.511 0.368 RESID 45 (K): H 7.466 7.466 7.652 -0.186 RESID 46 (V): N 122.821 122.821 120.978 1.843 RESID 46 (V): HA 4.728 4.728 4.887 -0.159 RESID 46 (V): CA 61.005 61.005 60.642 0.364 RESID 46 (V): CB 34.728 34.728 35.130 -0.402 RESID 46 (V): H 8.662 8.662 8.520 0.142 RESID 47 (K): N 125.397 125.397 125.634 -0.237 RESID 47 (K): HA 4.893 4.893 4.934 -0.041 RESID 47 (K): CA 53.717 53.717 54.600 -0.883 RESID 47 (K): CB 36.707 36.707 35.343 1.363 RESID 47 (K): H 8.641 8.641 9.002 -0.361 RESID 48 (I): N 129.131 129.131 128.165 0.966 RESID 48 (I): HA 4.812 4.812 4.570 0.242 RESID 48 (I): CA 58.595 58.595 57.130 1.464 RESID 48 (I): CB 39.278 39.278 38.201 1.077 RESID 48 (I): H 9.727 9.727 8.891 0.836 RESID 49 (P): HA 4.376 4.376 4.590 -0.214 RESID 49 (P): CA 62.653 62.653 62.276 0.377 RESID 49 (P): CB 33.096 33.096 32.713 0.383 RESID 50 (K): N 117.247 117.247 118.549 -1.302 RESID 50 (K): HA 4.920 4.920 4.382 0.538 RESID 50 (K): CA 53.878 53.878 55.652 -1.774 RESID 50 (K): CB 36.073 36.073 35.386 0.687 RESID 50 (K): H 8.290 8.290 8.126 0.164 RESID 51 (D): N 121.090 121.090 125.690 -4.600 RESID 51 (D): HA 4.642 4.642 4.544 0.098 RESID 51 (D): CA 52.265 52.265 54.680 -2.415 RESID 51 (D): CB 41.700 41.700 42.546 -0.846 RESID 51 (D): H 8.867 8.867 8.595 0.272 RESID 52 (K): N 118.114 118.114 122.318 -4.204 RESID 52 (K): HA 4.137 4.137 4.073 0.064 RESID 52 (K): CA 58.561 58.561 58.684 -0.123 RESID 52 (K): CB 31.724 31.724 32.014 -0.290 RESID 52 (K): H 8.571 8.571 8.704 -0.133 RESID 53 (D): N 118.925 118.925 118.192 0.733 RESID 53 (D): HA 4.822 4.822 4.691 0.131 RESID 53 (D): CA 54.070 54.070 53.260 0.810 RESID 53 (D): CB 41.632 41.632 40.788 0.844 RESID 53 (D): H 8.201 8.201 7.959 0.242 RESID 54 (G): N 108.767 108.767 107.625 1.142 RESID 54 (G): CA 45.294 45.294 45.440 -0.146 RESID 54 (G): H 8.292 8.292 7.744 0.548 RESID 55 (K): N 123.673 123.673 118.851 4.822 RESID 55 (K): HA 4.664 4.664 4.705 -0.041 RESID 55 (K): CA 53.737 53.737 52.765 0.972 RESID 55 (K): CB 31.779 31.779 34.332 -2.553 RESID 55 (K): H 8.379 8.379 7.729 0.650 RESID 56 (P): HA 4.523 4.523 4.463 0.060 RESID 56 (P): CA 63.238 63.238 63.490 -0.253 RESID 56 (P): CB 32.665 32.665 31.968 0.698 RESID 57 (K): N 121.544 121.544 115.568 5.976 RESID 57 (K): HA 4.263 4.263 3.985 0.278 RESID 57 (K): CA 55.289 55.289 57.062 -1.773 RESID 57 (K): CB 32.036 32.036 30.329 1.707 RESID 57 (K): H 8.285 8.285 8.197 0.088 RESID 58 (Q): N 115.383 115.383 112.162 3.221 RESID 58 (Q): HA 4.346 4.346 4.080 0.266 RESID 58 (Q): CA 56.030 56.030 57.218 -1.188 RESID 58 (Q): CB 27.422 27.422 27.693 -0.271 RESID 58 (Q): H 8.023 8.023 8.643 -0.620 RESID 59 (F): N 114.807 114.807 114.106 0.701 RESID 59 (F): HA 5.138 5.138 5.270 -0.132 RESID 59 (F): CA 54.994 54.994 56.181 -1.187 RESID 59 (F): CB 42.199 42.199 42.054 0.145 RESID 59 (F): H 7.020 7.020 7.747 -0.727 RESID 60 (A): N 116.568 116.568 119.735 -3.167 RESID 60 (A): HA 5.037 5.037 4.598 0.439 RESID 60 (A): CA 49.032 49.032 51.807 -2.775 RESID 60 (A): CB 25.505 25.505 21.806 3.699 RESID 60 (A): H 8.651 8.651 8.711 -0.060 RESID 61 (F): N 115.303 115.303 115.721 -0.418 RESID 61 (F): HA 5.556 5.556 5.616 -0.060 RESID 61 (F): CA 55.844 55.844 56.477 -0.633 RESID 61 (F): CB 41.864 41.864 44.417 -2.553 RESID 61 (F): H 8.693 8.693 8.646 0.047 RESID 62 (V): N 123.431 123.431 120.016 3.415 RESID 62 (V): HA 4.214 4.214 4.685 -0.471 RESID 62 (V): CA 61.261 61.261 61.177 0.084 RESID 62 (V): CB 34.004 34.004 34.995 -0.991 RESID 62 (V): H 8.919 8.919 8.397 0.522 RESID 63 (N): N 124.921 124.921 123.364 1.557 RESID 63 (N): HA 5.405 5.405 5.311 0.094 RESID 63 (N): CA 51.879 51.879 52.479 -0.600 RESID 63 (N): CB 41.433 41.433 41.817 -0.384 RESID 63 (N): H 8.739 8.739 9.135 -0.396 RESID 64 (F): N 124.871 124.871 120.314 4.557 RESID 64 (F): H 9.366 9.366 8.789 0.577 RESID 71 (P): HA 4.337 4.337 4.714 -0.377 RESID 71 (P): CA 65.335 65.335 61.870 3.465 RESID 72 (Y): N 117.100 117.100 128.568 -11.468 RESID 72 (Y): HA 4.417 4.417 3.887 0.530 RESID 72 (Y): CA 60.059 60.059 62.497 -2.438 RESID 72 (Y): CB 38.417 38.417 38.597 -0.180 RESID 72 (Y): H 6.552 6.552 8.900 -2.348 RESID 73 (A): N 120.670 120.670 120.018 0.652 RESID 73 (A): HA 3.689 3.689 4.126 -0.437 RESID 73 (A): CA 55.419 55.419 54.373 1.046 RESID 73 (A): CB 19.298 19.298 18.149 1.149 RESID 73 (A): H 8.655 8.655 8.393 0.262 RESID 74 (M): N 114.988 114.988 117.387 -2.399 RESID 74 (M): HA 3.976 3.976 4.257 -0.281 RESID 74 (M): CA 59.048 59.048 57.858 1.190 RESID 74 (M): CB 31.881 31.881 32.646 -0.765 RESID 74 (M): H 7.871 7.871 8.115 -0.244 RESID 75 (N): N 115.658 115.658 117.498 -1.840 RESID 75 (N): HA 4.461 4.461 4.597 -0.136 RESID 75 (N): CA 55.695 55.695 55.270 0.425 RESID 75 (N): CB 38.867 38.867 39.061 -0.194 RESID 75 (N): H 7.672 7.672 7.771 -0.099 RESID 76 (L): N 119.070 119.070 120.118 -1.048 RESID 76 (L): HA 4.093 4.093 4.240 -0.147 RESID 76 (L): CA 57.186 57.186 57.581 -0.395 RESID 76 (L): CB 44.334 44.334 42.719 1.615 RESID 76 (L): H 8.314 8.314 7.739 0.575 RESID 77 (L): HA 4.460 4.460 4.389 0.071 RESID 77 (L): CA 54.368 54.368 54.663 -0.296 RESID 77 (L): CB 43.182 43.182 41.569 1.613 RESID 78 (N): N 117.194 117.194 118.824 -1.630 RESID 78 (N): HA 4.344 4.344 4.442 -0.098 RESID 78 (N): CA 55.572 55.572 54.022 1.550 RESID 78 (N): CB 37.867 37.867 37.398 0.469 RESID 78 (N): H 7.365 7.365 8.438 -1.073 RESID 79 (G): N 113.761 113.761 106.793 6.968 RESID 79 (G): CA 45.708 45.708 44.858 0.849 RESID 79 (G): H 7.984 7.984 8.549 -0.565 RESID 80 (I): N 120.929 120.929 116.937 3.992 RESID 80 (I): HA 4.014 4.014 4.623 -0.609 RESID 80 (I): CA 61.916 61.916 59.912 2.004 RESID 80 (I): CB 37.786 37.786 40.627 -2.841 RESID 80 (I): H 7.608 7.608 7.331 0.277 RESID 81 (K): N 123.780 123.780 124.397 -0.617 RESID 81 (K): HA 4.373 4.373 4.515 -0.142 RESID 81 (K): CA 56.191 56.191 56.151 0.040 RESID 81 (K): CB 33.566 33.566 33.345 0.221 RESID 81 (K): H 8.403 8.403 8.185 0.218 RESID 82 (L): N 123.379 123.379 120.490 2.889 RESID 82 (L): H 8.005 8.005 8.454 -0.449 RESID 83 (Y): HA 4.017 4.017 4.778 -0.761 RESID 83 (Y): CA 59.067 59.067 58.546 0.521 RESID 83 (Y): CB 35.388 35.388 38.536 -3.148 RESID 84 (G): N 101.910 101.910 106.357 -4.447 RESID 84 (G): CA 45.257 45.257 44.877 0.380 RESID 84 (G): H 8.529 8.529 8.042 0.487 RESID 85 (R): N 122.603 122.603 123.035 -0.432 RESID 85 (R): HA 5.097 5.097 4.640 0.457 RESID 85 (R): CA 52.822 52.822 53.429 -0.607 RESID 85 (R): CB 33.098 33.098 30.614 2.484 RESID 85 (R): H 7.702 7.702 8.233 -0.531 RESID 86 (P): HA 4.574 4.574 4.312 0.262 RESID 86 (P): CA 61.715 61.715 62.236 -0.521 RESID 86 (P): CB 31.935 31.935 32.483 -0.548 RESID 87 (I): N 121.380 121.380 124.800 -3.420 RESID 87 (I): HA 4.604 4.604 3.835 0.769 RESID 87 (I): CA 62.152 62.152 61.370 0.782 RESID 87 (I): CB 38.662 38.662 37.453 1.209 RESID 87 (I): H 8.704 8.704 8.418 0.286 RESID 88 (K): N 123.494 123.494 130.294 -6.800 RESID 88 (K): HA 4.953 4.953 4.739 0.214 RESID 88 (K): CA 54.448 54.448 54.226 0.222 RESID 88 (K): CB 34.341 34.341 33.966 0.375 RESID 88 (K): H 7.937 7.937 8.236 -0.299 RESID 89 (I): N 127.611 127.611 127.043 0.568 RESID 89 (I): HA 5.085 5.085 4.585 0.500 RESID 89 (I): CA 60.925 60.925 61.222 -0.297 RESID 89 (I): CB 39.108 39.108 39.177 -0.069 RESID 89 (I): H 8.854 8.854 8.788 0.066 RESID 90 (Q): N 124.381 124.381 125.317 -0.936 RESID 90 (Q): HA 4.747 4.747 4.689 0.058 RESID 90 (Q): CA 54.322 54.322 54.375 -0.053 RESID 90 (Q): CB 33.776 33.776 32.891 0.885 RESID 90 (Q): H 9.485 9.485 8.854 0.631 RESID 91 (F): N 121.091 121.091 118.813 2.278 RESID 91 (F): HA 4.645 4.645 4.232 0.413 RESID 91 (F): CA 57.696 57.696 59.749 -2.053 RESID 91 (F): CB 39.457 39.457 39.764 -0.307 RESID 91 (F): H 8.680 8.680 8.453 0.227 RESID 94 (G): CA 45.240 45.240 45.063 0.177 RESID 95 (S): N 114.823 114.823 114.651 0.172 RESID 95 (S): HA 4.018 4.018 4.707 -0.689 RESID 95 (S): CA 57.341 57.341 57.593 -0.252 RESID 95 (S): CB 64.102 64.102 64.959 -0.857 RESID 95 (S): H 8.048 8.048 8.318 -0.270 RESID 98 (A): HA 4.525 4.525 3.960 0.565 RESID 98 (A): CA 50.298 50.298 51.398 -1.100 RESID 98 (A): CB 18.359 18.359 17.858 0.501 RESID 99 (P): HA 4.407 4.407 4.540 -0.133 RESID 99 (P): CA 63.189 63.189 62.332 0.857 RESID 99 (P): CB 32.066 32.066 32.488 -0.422 RESID 100 (Q): N 121.060 121.060 118.783 2.277 RESID 100 (Q): HA 4.342 4.342 4.085 0.257 RESID 100 (Q): CA 55.418 55.418 57.659 -2.241 RESID 100 (Q): CB 29.837 29.837 28.837 1.000 RESID 100 (Q): H 8.551 8.551 8.400 0.151 N HA C CA CB H RESID 4 (F): -1.068 0.372 ----- -1.872 -0.201 0.515 RESID 5 (E): 4.814 0.115 ----- 1.447 0.458 -0.525 RESID 6 (L): -0.020 -0.065 ----- 1.987 -0.673 0.975 RESID 7 (R): 0.371 -0.001 ----- 0.626 0.330 -0.218 RESID 9 (Q): ----- -0.097 ----- 1.573 1.107 ----- RESID 10 (Q): 2.113 0.124 ----- 0.241 0.089 -0.083 RESID 11 (A): 1.868 -0.632 ----- 2.702 -2.017 0.234 RESID 12 (L): 1.223 -0.128 ----- 1.561 -0.856 -0.057 RESID 13 (A): 0.609 -0.143 ----- 1.516 -1.056 -0.637 RESID 14 (E): -2.205 -0.368 ----- 1.768 2.423 -0.542 RESID 15 (A): 2.641 -0.445 ----- 2.560 -1.978 0.677 RESID 16 (D): -2.408 0.149 ----- 0.563 -1.168 -0.182 RESID 17 (R): ----- -0.018 ----- 0.296 -0.484 ----- RESID 18 (T): 1.732 0.935 ----- -0.098 0.969 0.068 RESID 19 (L): -2.279 0.141 ----- -0.623 1.713 -0.015 RESID 20 (F): -4.016 1.126 ----- -0.633 0.572 0.584 RESID 21 (V): 0.225 -0.400 ----- -0.223 -1.566 1.133 RESID 22 (G): 1.070 ----- ----- -0.205 ----- -0.119 RESID 23 (N): 0.454 0.018 ----- -0.575 0.903 0.473 RESID 24 (L): -4.779 -0.141 ----- -1.404 0.367 -0.391 RESID 25 (E): 4.908 -0.121 ----- 0.355 -0.872 0.106 RESID 26 (T): 2.671 -0.255 ----- 0.283 0.069 -0.306 RESID 27 (K): -3.088 -0.808 ----- 2.798 -0.501 -0.246 RESID 28 (V): -1.926 -0.288 ----- 2.514 -1.232 0.239 RESID 29 (T): 3.575 -0.008 ----- -1.940 1.497 -0.952 RESID 30 (E): -0.351 -0.331 ----- 0.496 -0.173 0.353 RESID 31 (E): -0.850 -0.138 ----- 1.842 -1.059 0.179 RESID 32 (L): 0.181 0.175 ----- 0.618 0.543 0.334 RESID 33 (L): -2.408 0.419 ----- -0.677 1.000 -0.252 RESID 34 (F): 1.766 -0.401 ----- 1.127 -0.020 0.948 RESID 35 (E): -1.303 0.165 ----- 0.387 0.391 -0.078 RESID 36 (L): 0.027 0.097 ----- 0.656 0.928 0.771 RESID 37 (F): -1.621 -0.374 ----- 3.345 -0.752 0.739 RESID 38 (H): ----- ----- ----- ----- -1.506 ----- RESID 39 (Q): -1.266 -0.099 ----- 2.377 1.180 -0.741 RESID 40 (A): -0.234 0.068 ----- -0.092 1.994 0.088 RESID 41 (G): 0.452 ----- ----- -0.046 ----- 0.262 RESID 43 (V): ----- -0.582 ----- 0.509 -0.385 ----- RESID 44 (I): -3.415 -0.158 ----- -1.206 -0.967 -0.236 RESID 45 (K): -1.557 -0.039 ----- 0.379 0.368 -0.186 RESID 46 (V): 1.843 -0.159 ----- 0.364 -0.402 0.142 RESID 47 (K): -0.237 -0.041 ----- -0.883 1.363 -0.361 RESID 48 (I): 0.966 0.242 ----- 1.464 1.077 0.836 RESID 49 (P): ----- -0.214 ----- 0.377 0.383 ----- RESID 50 (K): -1.302 0.538 ----- -1.774 0.687 0.164 RESID 51 (D): -4.600 0.098 ----- -2.415 -0.846 0.272 RESID 52 (K): -4.204 0.064 ----- -0.123 -0.290 -0.133 RESID 53 (D): 0.733 0.131 ----- 0.810 0.844 0.242 RESID 54 (G): 1.142 ----- ----- -0.146 ----- 0.548 RESID 55 (K): 4.822 -0.041 ----- 0.972 -2.553 0.650 RESID 56 (P): ----- 0.060 ----- -0.253 0.698 ----- RESID 57 (K): 5.976 0.278 ----- -1.773 1.707 0.088 RESID 58 (Q): 3.221 0.266 ----- -1.188 -0.271 -0.620 RESID 59 (F): 0.701 -0.132 ----- -1.187 0.145 -0.727 RESID 60 (A): -3.167 0.439 ----- -2.775 3.699 -0.060 RESID 61 (F): -0.418 -0.060 ----- -0.633 -2.553 0.047 RESID 62 (V): 3.415 -0.471 ----- 0.084 -0.991 0.522 RESID 63 (N): 1.557 0.094 ----- -0.600 -0.384 -0.396 RESID 64 (F): 4.557 ----- ----- ----- ----- 0.577 RESID 71 (P): ----- -0.377 ----- 3.465 ----- ----- RESID 72 (Y): -11.468 0.530 ----- -2.438 -0.180 -2.348 RESID 73 (A): 0.652 -0.437 ----- 1.046 1.149 0.262 RESID 74 (M): -2.399 -0.281 ----- 1.190 -0.765 -0.244 RESID 75 (N): -1.840 -0.136 ----- 0.425 -0.194 -0.099 RESID 76 (L): -1.048 -0.147 ----- -0.395 1.615 0.575 RESID 77 (L): ----- 0.071 ----- -0.296 1.613 ----- RESID 78 (N): -1.630 -0.098 ----- 1.550 0.469 -1.073 RESID 79 (G): 6.968 ----- ----- 0.849 ----- -0.565 RESID 80 (I): 3.992 -0.609 ----- 2.004 -2.841 0.277 RESID 81 (K): -0.617 -0.142 ----- 0.040 0.221 0.218 RESID 82 (L): 2.889 ----- ----- ----- ----- -0.449 RESID 83 (Y): ----- -0.761 ----- 0.521 -3.148 ----- RESID 84 (G): -4.447 ----- ----- 0.380 ----- 0.487 RESID 85 (R): -0.432 0.457 ----- -0.607 2.484 -0.531 RESID 86 (P): ----- 0.262 ----- -0.521 -0.548 ----- RESID 87 (I): -3.420 0.769 ----- 0.782 1.209 0.286 RESID 88 (K): -6.800 0.214 ----- 0.222 0.375 -0.299 RESID 89 (I): 0.568 0.500 ----- -0.297 -0.069 0.066 RESID 90 (Q): -0.936 0.058 ----- -0.053 0.885 0.631 RESID 91 (F): 2.278 0.413 ----- -2.053 -0.307 0.227 RESID 94 (G): ----- ----- ----- 0.177 ----- ----- RESID 95 (S): 0.172 -0.689 ----- -0.252 -0.857 -0.270 RESID 98 (A): ----- 0.565 ----- -1.100 0.501 ----- RESID 99 (P): ----- -0.133 ----- 0.857 -0.422 ----- RESID 100 (Q): 2.277 0.257 ----- -2.241 1.000 0.151 DATA CS_STAT_INFO N RMS: 3.021 ppm Count: 72 Average Difference: 0.060 +/- 3.041 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 89 Average Difference: -0.008 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.346 ppm Count: 83 Average Difference: -0.227 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 1.245 ppm Count: 77 Average Difference: -0.068 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 72 Average Difference: -0.028 +/- 0.549 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.204 4.204 4.356 -0.152 RESID 3 (E): CA 57.868 57.868 56.632 1.236 RESID 3 (E): CB 29.724 29.724 29.647 0.077 RESID 4 (F): N 119.740 119.740 126.021 -6.281 RESID 4 (F): HA 4.424 4.424 4.602 -0.178 RESID 4 (F): CA 59.181 59.181 59.159 0.022 RESID 4 (F): CB 39.244 39.244 39.812 -0.568 RESID 4 (F): H 8.308 8.308 8.753 -0.445 RESID 5 (E): N 121.100 121.100 118.018 3.082 RESID 5 (E): HA 4.143 4.143 4.417 -0.274 RESID 5 (E): CA 57.557 57.557 55.936 1.621 RESID 5 (E): CB 29.709 29.709 30.456 -0.747 RESID 5 (E): H 8.106 8.106 8.357 -0.251 RESID 6 (L): N 122.001 122.001 122.035 -0.034 RESID 6 (L): HA 4.188 4.188 4.131 0.057 RESID 6 (L): CA 56.559 56.559 54.596 1.963 RESID 6 (L): CB 41.866 41.866 42.246 -0.380 RESID 6 (L): H 8.143 8.143 7.680 0.463 RESID 7 (R): N 120.759 120.759 122.875 -2.116 RESID 7 (R): HA 4.195 4.195 4.191 0.004 RESID 7 (R): CA 57.442 57.442 56.587 0.855 RESID 7 (R): CB 30.154 30.154 30.538 -0.384 RESID 7 (R): H 8.205 8.205 8.458 -0.253 RESID 9 (Q): HA 4.099 4.099 4.236 -0.137 RESID 9 (Q): CA 57.781 57.781 56.271 1.510 RESID 9 (Q): CB 30.151 30.151 29.118 1.033 RESID 10 (Q): N 120.456 120.456 120.501 -0.045 RESID 10 (Q): HA 4.163 4.163 4.154 0.009 RESID 10 (Q): CA 57.276 57.276 56.640 0.636 RESID 10 (Q): CB 28.838 28.838 29.128 -0.290 RESID 10 (Q): H 8.300 8.300 8.654 -0.354 RESID 11 (A): N 123.706 123.706 122.076 1.630 RESID 11 (A): HA 4.223 4.223 4.477 -0.254 RESID 11 (A): CA 53.647 53.647 51.403 2.244 RESID 11 (A): CB 18.506 18.506 20.351 -1.845 RESID 11 (A): H 8.164 8.164 7.739 0.425 RESID 12 (L): N 120.921 120.921 117.579 3.342 RESID 12 (L): HA 4.194 4.194 4.824 -0.630 RESID 12 (L): CA 56.397 56.397 55.005 1.392 RESID 12 (L): CB 41.917 41.917 42.763 -0.846 RESID 12 (L): H 8.106 8.106 8.226 -0.120 RESID 13 (A): N 122.753 122.753 126.441 -3.688 RESID 13 (A): HA 4.241 4.241 4.393 -0.152 RESID 13 (A): CA 53.807 53.807 52.094 1.713 RESID 13 (A): CB 18.459 18.459 19.003 -0.544 RESID 13 (A): H 8.082 8.082 8.542 -0.460 RESID 14 (E): N 117.322 117.322 121.203 -3.881 RESID 14 (E): HA 4.145 4.145 4.255 -0.110 RESID 14 (E): CA 57.792 57.792 56.390 1.402 RESID 14 (E): CB 33.094 33.094 30.219 2.875 RESID 14 (E): H 8.061 8.061 8.247 -0.186 RESID 15 (A): N 124.763 124.763 129.310 -4.547 RESID 15 (A): HA 4.124 4.124 4.667 -0.543 RESID 15 (A): CA 54.878 54.878 51.422 3.456 RESID 15 (A): CB 18.338 18.338 21.483 -3.145 RESID 15 (A): H 8.187 8.187 8.305 -0.118 RESID 16 (D): N 116.873 116.873 119.673 -2.800 RESID 16 (D): HA 4.792 4.792 4.899 -0.107 RESID 16 (D): CA 55.590 55.590 53.690 1.900 RESID 16 (D): CB 40.570 40.570 44.193 -3.623 RESID 16 (D): H 8.265 8.265 8.732 -0.467 RESID 17 (R): HA 4.622 4.622 4.247 0.375 RESID 17 (R): CA 56.102 56.102 54.992 1.110 RESID 17 (R): CB 31.110 31.110 31.786 -0.676 RESID 18 (T): N 116.427 116.427 114.588 1.839 RESID 18 (T): HA 5.705 5.705 4.790 0.915 RESID 18 (T): CA 61.803 61.803 60.832 0.971 RESID 18 (T): CB 71.287 71.287 71.677 -0.390 RESID 18 (T): H 7.746 7.746 7.907 -0.161 RESID 19 (L): N 123.139 123.139 125.977 -2.838 RESID 19 (L): HA 5.032 5.032 4.715 0.317 RESID 19 (L): CA 53.216 53.216 54.480 -1.264 RESID 19 (L): CB 45.957 45.957 43.620 2.337 RESID 19 (L): H 9.115 9.115 8.915 0.200 RESID 20 (F): N 123.458 123.458 128.680 -5.222 RESID 20 (F): HA 5.003 5.003 4.037 0.966 RESID 20 (F): CA 56.576 56.576 57.679 -1.103 RESID 20 (F): CB 41.207 41.207 40.857 0.350 RESID 20 (F): H 8.698 8.698 8.112 0.586 RESID 21 (V): N 127.543 127.543 125.641 1.902 RESID 21 (V): HA 4.477 4.477 4.802 -0.325 RESID 21 (V): CA 60.751 60.751 60.986 -0.235 RESID 21 (V): CB 33.228 33.228 35.338 -2.110 RESID 21 (V): H 8.747 8.747 7.127 1.620 RESID 22 (G): N 112.849 112.849 111.275 1.574 RESID 22 (G): CA 43.109 43.109 42.976 0.133 RESID 22 (G): H 9.050 9.050 9.045 0.005 RESID 23 (N): N 116.374 116.374 115.382 0.992 RESID 23 (N): HA 4.443 4.443 4.376 0.067 RESID 23 (N): CA 53.356 53.356 54.010 -0.654 RESID 23 (N): CB 38.951 38.951 38.145 0.806 RESID 23 (N): H 8.775 8.775 8.230 0.545 RESID 24 (L): N 113.779 113.779 119.183 -5.404 RESID 24 (L): HA 4.165 4.165 4.251 -0.086 RESID 24 (L): CA 53.988 53.988 55.330 -1.342 RESID 24 (L): CB 42.470 42.470 41.502 0.968 RESID 24 (L): H 7.484 7.484 7.669 -0.185 RESID 25 (E): N 125.494 125.494 122.696 2.798 RESID 25 (E): HA 4.237 4.237 4.196 0.041 RESID 25 (E): CA 56.922 56.922 57.230 -0.308 RESID 25 (E): CB 30.184 30.184 30.787 -0.603 RESID 25 (E): H 8.614 8.614 8.892 -0.278 RESID 26 (T): N 117.323 117.323 111.818 5.505 RESID 26 (T): HA 3.929 3.929 4.077 -0.148 RESID 26 (T): CA 65.338 65.338 64.916 0.422 RESID 26 (T): CB 68.869 68.869 68.856 0.013 RESID 26 (T): H 8.446 8.446 8.601 -0.155 RESID 27 (K): N 116.583 116.583 119.260 -2.677 RESID 27 (K): HA 3.969 3.969 4.477 -0.508 RESID 27 (K): CA 57.154 57.154 54.615 2.539 RESID 27 (K): CB 31.640 31.640 32.854 -1.214 RESID 27 (K): H 7.815 7.815 7.777 0.038 RESID 28 (V): N 119.890 119.890 120.657 -0.767 RESID 28 (V): HA 3.688 3.688 3.854 -0.166 RESID 28 (V): CA 65.494 65.494 63.865 1.629 RESID 28 (V): CB 31.235 31.235 32.328 -1.093 RESID 28 (V): H 7.729 7.729 7.474 0.255 RESID 29 (T): N 115.174 115.174 114.637 0.537 RESID 29 (T): HA 4.710 4.710 4.757 -0.047 RESID 29 (T): CA 58.801 58.801 60.484 -1.683 RESID 29 (T): CB 72.384 72.384 70.874 1.511 RESID 29 (T): H 6.839 6.839 7.898 -1.059 RESID 30 (E): N 120.999 120.999 120.726 0.273 RESID 30 (E): HA 3.649 3.649 4.025 -0.376 RESID 30 (E): CA 60.107 60.107 60.101 0.006 RESID 30 (E): CB 29.268 29.268 29.486 -0.218 RESID 30 (E): H 9.362 9.362 8.991 0.371 RESID 31 (E): N 117.782 117.782 119.121 -1.339 RESID 31 (E): HA 4.057 4.057 4.194 -0.137 RESID 31 (E): CA 60.557 60.557 58.949 1.608 RESID 31 (E): CB 28.222 28.222 29.166 -0.944 RESID 31 (E): H 8.855 8.855 8.776 0.079 RESID 32 (L): N 122.456 122.456 121.353 1.103 RESID 32 (L): HA 4.294 4.294 4.184 0.110 RESID 32 (L): CA 58.180 58.180 57.833 0.347 RESID 32 (L): CB 42.307 42.307 41.623 0.684 RESID 32 (L): H 7.873 7.873 7.472 0.401 RESID 33 (L): N 116.678 116.678 120.028 -3.350 RESID 33 (L): HA 4.143 4.143 3.851 0.292 RESID 33 (L): CA 57.557 57.557 58.403 -0.846 RESID 33 (L): CB 42.668 42.668 41.772 0.896 RESID 33 (L): H 7.705 7.705 7.755 -0.050 RESID 34 (F): N 121.458 121.458 119.398 2.060 RESID 34 (F): HA 3.787 3.787 4.198 -0.411 RESID 34 (F): CA 62.606 62.606 61.960 0.646 RESID 34 (F): CB 39.466 39.466 39.225 0.241 RESID 34 (F): H 9.047 9.047 8.693 0.354 RESID 35 (E): N 117.448 117.448 119.601 -2.153 RESID 35 (E): HA 4.081 4.081 4.036 0.045 RESID 35 (E): CA 59.195 59.195 58.894 0.301 RESID 35 (E): CB 29.744 29.744 29.272 0.472 RESID 35 (E): H 7.937 7.937 7.916 0.021 RESID 36 (L): N 119.947 119.947 120.642 -0.695 RESID 36 (L): HA 4.144 4.144 4.037 0.107 RESID 36 (L): CA 57.880 57.880 57.426 0.454 RESID 36 (L): CB 43.212 43.212 42.092 1.120 RESID 36 (L): H 8.247 8.247 8.066 0.181 RESID 37 (F): N 114.426 114.426 115.768 -1.342 RESID 37 (F): HA 4.032 4.032 4.449 -0.417 RESID 37 (F): CA 62.338 62.338 59.240 3.098 RESID 37 (F): CB 37.658 37.658 37.810 -0.152 RESID 37 (F): H 8.854 8.854 8.570 0.284 RESID 38 (H): CB 28.380 28.380 30.031 -1.651 RESID 39 (Q): N 116.348 116.348 117.941 -1.593 RESID 39 (Q): HA 4.087 4.087 4.177 -0.090 RESID 39 (Q): CA 58.184 58.184 57.701 0.483 RESID 39 (Q): CB 29.694 29.694 28.899 0.795 RESID 39 (Q): H 7.461 7.461 7.539 -0.078 RESID 40 (A): N 118.672 118.672 117.761 0.911 RESID 40 (A): HA 4.451 4.451 4.604 -0.153 RESID 40 (A): CA 51.865 51.865 52.856 -0.991 RESID 40 (A): CB 20.137 20.137 19.857 0.280 RESID 40 (A): H 8.045 8.045 7.816 0.229 RESID 41 (G): N 108.455 108.455 106.704 1.751 RESID 41 (G): CA 44.335 44.335 44.921 -0.586 RESID 41 (G): H 7.644 7.644 7.716 -0.072 RESID 43 (V): HA 3.826 3.826 4.681 -0.855 RESID 43 (V): CA 61.767 61.767 60.100 1.667 RESID 43 (V): CB 34.452 34.452 33.352 1.100 RESID 44 (I): N 124.415 124.415 127.470 -3.055 RESID 44 (I): HA 4.165 4.165 4.001 0.164 RESID 44 (I): CA 61.615 61.615 63.613 -1.998 RESID 44 (I): CB 37.807 37.807 37.716 0.091 RESID 44 (I): H 8.882 8.882 8.724 0.158 RESID 45 (K): N 116.560 116.560 115.689 0.871 RESID 45 (K): HA 4.675 4.675 4.644 0.031 RESID 45 (K): CA 55.730 55.730 55.408 0.322 RESID 45 (K): CB 35.879 35.879 34.617 1.262 RESID 45 (K): H 7.466 7.466 7.618 -0.152 RESID 46 (V): N 122.821 122.821 119.699 3.122 RESID 46 (V): HA 4.728 4.728 4.529 0.199 RESID 46 (V): CA 61.005 61.005 60.278 0.727 RESID 46 (V): CB 34.728 34.728 34.809 -0.081 RESID 46 (V): H 8.662 8.662 8.404 0.258 RESID 47 (K): N 125.397 125.397 123.149 2.248 RESID 47 (K): HA 4.893 4.893 4.929 -0.036 RESID 47 (K): CA 53.717 53.717 54.404 -0.687 RESID 47 (K): CB 36.707 36.707 35.989 0.718 RESID 47 (K): H 8.641 8.641 8.948 -0.307 RESID 48 (I): N 129.131 129.131 126.785 2.346 RESID 48 (I): HA 4.812 4.812 4.620 0.192 RESID 48 (I): CA 58.595 58.595 57.325 1.270 RESID 48 (I): CB 39.278 39.278 39.199 0.079 RESID 48 (I): H 9.727 9.727 8.473 1.254 RESID 49 (P): HA 4.376 4.376 4.602 -0.226 RESID 49 (P): CA 62.653 62.653 62.168 0.485 RESID 49 (P): CB 33.096 33.096 32.596 0.500 RESID 50 (K): N 117.247 117.247 118.452 -1.205 RESID 50 (K): HA 4.920 4.920 4.352 0.568 RESID 50 (K): CA 53.878 53.878 55.788 -1.910 RESID 50 (K): CB 36.073 36.073 35.378 0.695 RESID 50 (K): H 8.290 8.290 8.093 0.197 RESID 51 (D): N 121.090 121.090 125.234 -4.144 RESID 51 (D): HA 4.642 4.642 4.527 0.115 RESID 51 (D): CA 52.265 52.265 54.746 -2.481 RESID 51 (D): CB 41.700 41.700 42.535 -0.835 RESID 51 (D): H 8.867 8.867 8.733 0.134 RESID 52 (K): N 118.114 118.114 121.367 -3.253 RESID 52 (K): HA 4.137 4.137 4.096 0.041 RESID 52 (K): CA 58.561 58.561 58.556 0.006 RESID 52 (K): CB 31.724 31.724 31.845 -0.121 RESID 52 (K): H 8.571 8.571 8.686 -0.115 RESID 53 (D): N 118.925 118.925 118.304 0.621 RESID 53 (D): HA 4.822 4.822 4.620 0.202 RESID 53 (D): CA 54.070 54.070 53.231 0.839 RESID 53 (D): CB 41.632 41.632 40.841 0.791 RESID 53 (D): H 8.201 8.201 7.941 0.260 RESID 54 (G): N 108.767 108.767 107.030 1.737 RESID 54 (G): CA 45.294 45.294 45.539 -0.245 RESID 54 (G): H 8.292 8.292 7.697 0.595 RESID 55 (K): N 123.673 123.673 119.500 4.173 RESID 55 (K): HA 4.664 4.664 4.660 0.004 RESID 55 (K): CA 53.737 53.737 52.828 0.909 RESID 55 (K): CB 31.779 31.779 34.251 -2.472 RESID 55 (K): H 8.379 8.379 7.637 0.742 RESID 56 (P): HA 4.523 4.523 4.454 0.069 RESID 56 (P): CA 63.238 63.238 63.285 -0.047 RESID 56 (P): CB 32.665 32.665 31.475 1.190 RESID 57 (K): N 121.544 121.544 117.124 4.420 RESID 57 (K): HA 4.263 4.263 3.995 0.268 RESID 57 (K): CA 55.289 55.289 57.353 -2.064 RESID 57 (K): CB 32.036 32.036 30.344 1.692 RESID 57 (K): H 8.285 8.285 8.233 0.052 RESID 58 (Q): N 115.383 115.383 112.356 3.027 RESID 58 (Q): HA 4.346 4.346 4.088 0.258 RESID 58 (Q): CA 56.030 56.030 56.993 -0.963 RESID 58 (Q): CB 27.422 27.422 27.078 0.344 RESID 58 (Q): H 8.023 8.023 8.472 -0.449 RESID 59 (F): N 114.807 114.807 114.288 0.519 RESID 59 (F): HA 5.138 5.138 5.176 -0.038 RESID 59 (F): CA 54.994 54.994 55.942 -0.948 RESID 59 (F): CB 42.199 42.199 42.048 0.151 RESID 59 (F): H 7.020 7.020 7.911 -0.891 RESID 60 (A): N 116.568 116.568 120.865 -4.297 RESID 60 (A): HA 5.037 5.037 4.597 0.440 RESID 60 (A): CA 49.032 49.032 51.867 -2.836 RESID 60 (A): CB 25.505 25.505 21.891 3.614 RESID 60 (A): H 8.651 8.651 8.786 -0.135 RESID 61 (F): N 115.303 115.303 115.357 -0.054 RESID 61 (F): HA 5.556 5.556 5.556 0.000 RESID 61 (F): CA 55.844 55.844 56.806 -0.962 RESID 61 (F): CB 41.864 41.864 44.487 -2.623 RESID 61 (F): H 8.693 8.693 8.242 0.451 RESID 62 (V): N 123.431 123.431 119.293 4.138 RESID 62 (V): HA 4.214 4.214 4.361 -0.147 RESID 62 (V): CA 61.261 61.261 60.817 0.444 RESID 62 (V): CB 34.004 34.004 34.550 -0.546 RESID 62 (V): H 8.919 8.919 8.801 0.118 RESID 63 (N): N 124.921 124.921 123.025 1.896 RESID 63 (N): HA 5.405 5.405 5.114 0.291 RESID 63 (N): CA 51.879 51.879 52.462 -0.583 RESID 63 (N): CB 41.433 41.433 41.065 0.368 RESID 63 (N): H 8.739 8.739 8.477 0.262 RESID 64 (F): N 124.871 124.871 122.647 2.224 RESID 64 (F): H 9.366 9.366 7.808 1.558 RESID 71 (P): HA 4.337 4.337 4.799 -0.462 RESID 71 (P): CA 65.335 65.335 62.057 3.278 RESID 72 (Y): N 117.100 117.100 123.750 -6.650 RESID 72 (Y): HA 4.417 4.417 4.002 0.415 RESID 72 (Y): CA 60.059 60.059 62.494 -2.435 RESID 72 (Y): CB 38.417 38.417 38.580 -0.163 RESID 72 (Y): H 6.552 6.552 8.389 -1.837 RESID 73 (A): N 120.670 120.670 120.413 0.257 RESID 73 (A): HA 3.689 3.689 4.073 -0.384 RESID 73 (A): CA 55.419 55.419 54.976 0.443 RESID 73 (A): CB 19.298 19.298 18.382 0.916 RESID 73 (A): H 8.655 8.655 8.756 -0.101 RESID 74 (M): N 114.988 114.988 115.460 -0.472 RESID 74 (M): HA 3.976 3.976 4.386 -0.410 RESID 74 (M): CA 59.048 59.048 57.432 1.616 RESID 74 (M): CB 31.881 31.881 31.915 -0.034 RESID 74 (M): H 7.871 7.871 8.120 -0.249 RESID 75 (N): N 115.658 115.658 116.272 -0.614 RESID 75 (N): HA 4.461 4.461 4.678 -0.217 RESID 75 (N): CA 55.695 55.695 54.656 1.039 RESID 75 (N): CB 38.867 38.867 39.749 -0.882 RESID 75 (N): H 7.672 7.672 7.699 -0.027 RESID 76 (L): N 119.070 119.070 120.204 -1.134 RESID 76 (L): HA 4.093 4.093 4.209 -0.116 RESID 76 (L): CA 57.186 57.186 57.040 0.146 RESID 76 (L): CB 44.334 44.334 42.386 1.948 RESID 76 (L): H 8.314 8.314 8.013 0.301 RESID 77 (L): HA 4.460 4.460 4.477 -0.017 RESID 77 (L): CA 54.368 54.368 54.916 -0.548 RESID 77 (L): CB 43.182 43.182 42.081 1.101 RESID 78 (N): N 117.194 117.194 118.985 -1.791 RESID 78 (N): HA 4.344 4.344 4.486 -0.142 RESID 78 (N): CA 55.572 55.572 54.515 1.057 RESID 78 (N): CB 37.867 37.867 37.605 0.263 RESID 78 (N): H 7.365 7.365 8.220 -0.855 RESID 79 (G): N 113.761 113.761 108.004 5.757 RESID 79 (G): CA 45.708 45.708 44.771 0.937 RESID 79 (G): H 7.984 7.984 8.055 -0.071 RESID 80 (I): N 120.929 120.929 116.540 4.389 RESID 80 (I): HA 4.014 4.014 4.631 -0.617 RESID 80 (I): CA 61.916 61.916 59.866 2.050 RESID 80 (I): CB 37.786 37.786 40.958 -3.171 RESID 80 (I): H 7.608 7.608 7.373 0.235 RESID 81 (K): N 123.780 123.780 123.331 0.449 RESID 81 (K): HA 4.373 4.373 4.555 -0.182 RESID 81 (K): CA 56.191 56.191 56.273 -0.082 RESID 81 (K): CB 33.566 33.566 33.232 0.334 RESID 81 (K): H 8.403 8.403 8.172 0.231 RESID 82 (L): N 123.379 123.379 119.848 3.531 RESID 82 (L): H 8.005 8.005 8.455 -0.450 RESID 83 (Y): HA 4.017 4.017 4.901 -0.884 RESID 83 (Y): CA 59.067 59.067 59.742 -0.675 RESID 83 (Y): CB 35.388 35.388 40.200 -4.812 RESID 84 (G): N 101.910 101.910 107.059 -5.149 RESID 84 (G): CA 45.257 45.257 45.164 0.093 RESID 84 (G): H 8.529 8.529 8.044 0.485 RESID 85 (R): N 122.603 122.603 122.951 -0.348 RESID 85 (R): HA 5.097 5.097 4.659 0.438 RESID 85 (R): CA 52.822 52.822 53.435 -0.613 RESID 85 (R): CB 33.098 33.098 30.865 2.233 RESID 85 (R): H 7.702 7.702 8.339 -0.637 RESID 86 (P): HA 4.574 4.574 4.369 0.205 RESID 86 (P): CA 61.715 61.715 62.283 -0.568 RESID 86 (P): CB 31.935 31.935 32.465 -0.530 RESID 87 (I): N 121.380 121.380 124.767 -3.387 RESID 87 (I): HA 4.604 4.604 3.841 0.763 RESID 87 (I): CA 62.152 62.152 61.455 0.697 RESID 87 (I): CB 38.662 38.662 37.183 1.479 RESID 87 (I): H 8.704 8.704 8.719 -0.015 RESID 88 (K): N 123.494 123.494 129.674 -6.180 RESID 88 (K): HA 4.953 4.953 4.651 0.302 RESID 88 (K): CA 54.448 54.448 53.952 0.496 RESID 88 (K): CB 34.341 34.341 33.629 0.712 RESID 88 (K): H 7.937 7.937 8.485 -0.548 RESID 89 (I): N 127.611 127.611 126.945 0.666 RESID 89 (I): HA 5.085 5.085 4.544 0.541 RESID 89 (I): CA 60.925 60.925 61.274 -0.349 RESID 89 (I): CB 39.108 39.108 39.502 -0.394 RESID 89 (I): H 8.854 8.854 8.697 0.157 RESID 90 (Q): N 124.381 124.381 123.364 1.017 RESID 90 (Q): HA 4.747 4.747 4.434 0.313 RESID 90 (Q): CA 54.322 54.322 53.465 0.857 RESID 90 (Q): CB 33.776 33.776 33.029 0.747 RESID 90 (Q): H 9.485 9.485 8.948 0.537 RESID 91 (F): N 121.091 121.091 118.002 3.089 RESID 91 (F): HA 4.645 4.645 5.024 -0.379 RESID 91 (F): CA 57.696 57.696 56.661 1.035 RESID 91 (F): CB 39.457 39.457 39.904 -0.447 RESID 91 (F): H 8.680 8.680 7.685 0.995 RESID 94 (G): CA 45.240 45.240 44.121 1.119 RESID 95 (S): N 114.823 114.823 115.052 -0.229 RESID 95 (S): HA 4.018 4.018 4.741 -0.723 RESID 95 (S): CA 57.341 57.341 57.947 -0.606 RESID 95 (S): CB 64.102 64.102 64.443 -0.341 RESID 95 (S): H 8.048 8.048 8.281 -0.233 RESID 98 (A): HA 4.525 4.525 4.614 -0.089 RESID 98 (A): CA 50.298 50.298 50.941 -0.643 RESID 98 (A): CB 18.359 18.359 20.205 -1.846 RESID 99 (P): HA 4.407 4.407 4.616 -0.209 RESID 99 (P): CA 63.189 63.189 62.627 0.562 RESID 99 (P): CB 32.066 32.066 33.067 -1.001 RESID 100 (Q): N 121.060 121.060 121.044 0.016 RESID 100 (Q): HA 4.342 4.342 4.133 0.209 RESID 100 (Q): CA 55.418 55.418 57.545 -2.127 RESID 100 (Q): CB 29.837 29.837 29.113 0.724 RESID 100 (Q): H 8.551 8.551 8.587 -0.036 N HA C CA CB H RESID 4 (F): -6.281 -0.178 ----- 0.022 -0.568 -0.445 RESID 5 (E): 3.082 -0.274 ----- 1.621 -0.747 -0.251 RESID 6 (L): -0.034 0.057 ----- 1.963 -0.380 0.463 RESID 7 (R): -2.116 0.004 ----- 0.855 -0.384 -0.253 RESID 9 (Q): ----- -0.137 ----- 1.510 1.033 ----- RESID 10 (Q): -0.045 0.009 ----- 0.636 -0.290 -0.354 RESID 11 (A): 1.630 -0.254 ----- 2.244 -1.845 0.425 RESID 12 (L): 3.342 -0.630 ----- 1.392 -0.846 -0.120 RESID 13 (A): -3.688 -0.152 ----- 1.713 -0.544 -0.460 RESID 14 (E): -3.881 -0.110 ----- 1.402 2.875 -0.186 RESID 15 (A): -4.547 -0.543 ----- 3.456 -3.145 -0.118 RESID 16 (D): -2.800 -0.107 ----- 1.900 -3.623 -0.467 RESID 17 (R): ----- 0.375 ----- 1.110 -0.676 ----- RESID 18 (T): 1.839 0.915 ----- 0.971 -0.390 -0.161 RESID 19 (L): -2.838 0.317 ----- -1.264 2.337 0.200 RESID 20 (F): -5.222 0.966 ----- -1.103 0.350 0.586 RESID 21 (V): 1.902 -0.325 ----- -0.235 -2.110 1.620 RESID 22 (G): 1.574 ----- ----- 0.133 ----- 0.005 RESID 23 (N): 0.992 0.067 ----- -0.654 0.806 0.545 RESID 24 (L): -5.404 -0.086 ----- -1.342 0.968 -0.185 RESID 25 (E): 2.798 0.041 ----- -0.308 -0.603 -0.278 RESID 26 (T): 5.505 -0.148 ----- 0.422 0.013 -0.155 RESID 27 (K): -2.677 -0.508 ----- 2.539 -1.214 0.038 RESID 28 (V): -0.767 -0.166 ----- 1.629 -1.093 0.255 RESID 29 (T): 0.537 -0.047 ----- -1.683 1.511 -1.059 RESID 30 (E): 0.273 -0.376 ----- 0.006 -0.218 0.371 RESID 31 (E): -1.339 -0.137 ----- 1.608 -0.944 0.079 RESID 32 (L): 1.103 0.110 ----- 0.347 0.684 0.401 RESID 33 (L): -3.350 0.292 ----- -0.846 0.896 -0.050 RESID 34 (F): 2.060 -0.411 ----- 0.646 0.241 0.354 RESID 35 (E): -2.153 0.045 ----- 0.301 0.472 0.021 RESID 36 (L): -0.695 0.107 ----- 0.454 1.120 0.181 RESID 37 (F): -1.342 -0.417 ----- 3.098 -0.152 0.284 RESID 38 (H): ----- ----- ----- ----- -1.651 ----- RESID 39 (Q): -1.593 -0.090 ----- 0.483 0.795 -0.078 RESID 40 (A): 0.911 -0.153 ----- -0.991 0.280 0.229 RESID 41 (G): 1.751 ----- ----- -0.586 ----- -0.072 RESID 43 (V): ----- -0.855 ----- 1.667 1.100 ----- RESID 44 (I): -3.055 0.164 ----- -1.998 0.091 0.158 RESID 45 (K): 0.871 0.031 ----- 0.322 1.262 -0.152 RESID 46 (V): 3.122 0.199 ----- 0.727 -0.081 0.258 RESID 47 (K): 2.248 -0.036 ----- -0.687 0.718 -0.307 RESID 48 (I): 2.346 0.192 ----- 1.270 0.079 1.254 RESID 49 (P): ----- -0.226 ----- 0.485 0.500 ----- RESID 50 (K): -1.205 0.568 ----- -1.910 0.695 0.197 RESID 51 (D): -4.144 0.115 ----- -2.481 -0.835 0.134 RESID 52 (K): -3.253 0.041 ----- 0.006 -0.121 -0.115 RESID 53 (D): 0.621 0.202 ----- 0.839 0.791 0.260 RESID 54 (G): 1.737 ----- ----- -0.245 ----- 0.595 RESID 55 (K): 4.173 0.004 ----- 0.909 -2.472 0.742 RESID 56 (P): ----- 0.069 ----- -0.047 1.190 ----- RESID 57 (K): 4.420 0.268 ----- -2.064 1.692 0.052 RESID 58 (Q): 3.027 0.258 ----- -0.963 0.344 -0.449 RESID 59 (F): 0.519 -0.038 ----- -0.948 0.151 -0.891 RESID 60 (A): -4.297 0.440 ----- -2.836 3.614 -0.135 RESID 61 (F): -0.054 0.000 ----- -0.962 -2.623 0.451 RESID 62 (V): 4.138 -0.147 ----- 0.444 -0.546 0.118 RESID 63 (N): 1.896 0.291 ----- -0.583 0.368 0.262 RESID 64 (F): 2.224 ----- ----- ----- ----- 1.558 RESID 71 (P): ----- -0.462 ----- 3.278 ----- ----- RESID 72 (Y): -6.650 0.415 ----- -2.435 -0.163 -1.837 RESID 73 (A): 0.257 -0.384 ----- 0.443 0.916 -0.101 RESID 74 (M): -0.472 -0.410 ----- 1.616 -0.034 -0.249 RESID 75 (N): -0.614 -0.217 ----- 1.039 -0.882 -0.027 RESID 76 (L): -1.134 -0.116 ----- 0.146 1.948 0.301 RESID 77 (L): ----- -0.017 ----- -0.548 1.101 ----- RESID 78 (N): -1.791 -0.142 ----- 1.057 0.263 -0.855 RESID 79 (G): 5.757 ----- ----- 0.937 ----- -0.071 RESID 80 (I): 4.389 -0.617 ----- 2.050 -3.171 0.235 RESID 81 (K): 0.449 -0.182 ----- -0.082 0.334 0.231 RESID 82 (L): 3.531 ----- ----- ----- ----- -0.450 RESID 83 (Y): ----- -0.884 ----- -0.675 -4.812 ----- RESID 84 (G): -5.149 ----- ----- 0.093 ----- 0.485 RESID 85 (R): -0.348 0.438 ----- -0.613 2.233 -0.637 RESID 86 (P): ----- 0.205 ----- -0.568 -0.530 ----- RESID 87 (I): -3.387 0.763 ----- 0.697 1.479 -0.015 RESID 88 (K): -6.180 0.302 ----- 0.496 0.712 -0.548 RESID 89 (I): 0.666 0.541 ----- -0.349 -0.394 0.157 RESID 90 (Q): 1.017 0.313 ----- 0.857 0.747 0.537 RESID 91 (F): 3.089 -0.379 ----- 1.035 -0.447 0.995 RESID 94 (G): ----- ----- ----- 1.119 ----- ----- RESID 95 (S): -0.229 -0.723 ----- -0.606 -0.341 -0.233 RESID 98 (A): ----- -0.089 ----- -0.643 -1.846 ----- RESID 99 (P): ----- -0.209 ----- 0.562 -1.001 ----- RESID 100 (Q): 0.016 0.209 ----- -2.127 0.724 -0.036 DATA CS_STAT_INFO N RMS: 2.965 ppm Count: 72 Average Difference: 0.179 +/- 2.980 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 89 Average Difference: 0.008 +/- 0.369 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: 1.336 ppm Count: 83 Average Difference: -0.270 +/- 1.316 ppm DATA CS_STAT_INFO CB RMS: 1.410 ppm Count: 77 Average Difference: 0.055 +/- 1.418 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 72 Average Difference: -0.045 +/- 0.529 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.204 4.204 4.275 -0.071 RESID 3 (E): CA 57.868 57.868 55.996 1.872 RESID 3 (E): CB 29.724 29.724 30.662 -0.938 RESID 4 (F): N 119.740 119.740 121.093 -1.353 RESID 4 (F): HA 4.424 4.424 4.715 -0.291 RESID 4 (F): CA 59.181 59.181 58.364 0.818 RESID 4 (F): CB 39.244 39.244 39.872 -0.628 RESID 4 (F): H 8.308 8.308 7.996 0.312 RESID 5 (E): N 121.100 121.100 122.771 -1.671 RESID 5 (E): HA 4.143 4.143 4.615 -0.472 RESID 5 (E): CA 57.557 57.557 55.834 1.723 RESID 5 (E): CB 29.709 29.709 29.321 0.388 RESID 5 (E): H 8.106 8.106 8.097 0.009 RESID 6 (L): N 122.001 122.001 119.904 2.097 RESID 6 (L): HA 4.188 4.188 4.405 -0.217 RESID 6 (L): CA 56.559 56.559 54.444 2.115 RESID 6 (L): CB 41.866 41.866 42.464 -0.598 RESID 6 (L): H 8.143 8.143 8.056 0.087 RESID 7 (R): N 120.759 120.759 117.861 2.898 RESID 7 (R): HA 4.195 4.195 3.987 0.208 RESID 7 (R): CA 57.442 57.442 56.594 0.848 RESID 7 (R): CB 30.154 30.154 28.394 1.760 RESID 7 (R): H 8.205 8.205 8.332 -0.127 RESID 9 (Q): HA 4.099 4.099 4.592 -0.493 RESID 9 (Q): CA 57.781 57.781 55.272 2.509 RESID 9 (Q): CB 30.151 30.151 30.449 -0.298 RESID 10 (Q): N 120.456 120.456 119.205 1.251 RESID 10 (Q): HA 4.163 4.163 4.218 -0.055 RESID 10 (Q): CA 57.276 57.276 57.376 -0.100 RESID 10 (Q): CB 28.838 28.838 29.029 -0.191 RESID 10 (Q): H 8.300 8.300 8.384 -0.084 RESID 11 (A): N 123.706 123.706 120.865 2.841 RESID 11 (A): HA 4.223 4.223 4.520 -0.297 RESID 11 (A): CA 53.647 53.647 51.209 2.438 RESID 11 (A): CB 18.506 18.506 20.078 -1.572 RESID 11 (A): H 8.164 8.164 7.772 0.392 RESID 12 (L): N 120.921 120.921 121.109 -0.188 RESID 12 (L): HA 4.194 4.194 4.412 -0.218 RESID 12 (L): CA 56.397 56.397 54.552 1.845 RESID 12 (L): CB 41.917 41.917 42.103 -0.186 RESID 12 (L): H 8.106 8.106 8.416 -0.310 RESID 13 (A): N 122.753 122.753 120.760 1.993 RESID 13 (A): HA 4.241 4.241 4.042 0.199 RESID 13 (A): CA 53.807 53.807 53.754 0.053 RESID 13 (A): CB 18.459 18.459 18.066 0.393 RESID 13 (A): H 8.082 8.082 8.011 0.071 RESID 14 (E): N 117.322 117.322 116.267 1.055 RESID 14 (E): HA 4.145 4.145 4.563 -0.418 RESID 14 (E): CA 57.792 57.792 55.584 2.208 RESID 14 (E): CB 33.094 33.094 32.936 0.158 RESID 14 (E): H 8.061 8.061 7.468 0.593 RESID 15 (A): N 124.763 124.763 122.112 2.651 RESID 15 (A): HA 4.124 4.124 4.910 -0.786 RESID 15 (A): CA 54.878 54.878 52.688 2.190 RESID 15 (A): CB 18.338 18.338 20.774 -2.436 RESID 15 (A): H 8.187 8.187 8.335 -0.148 RESID 16 (D): N 116.873 116.873 121.892 -5.019 RESID 16 (D): HA 4.792 4.792 4.879 -0.087 RESID 16 (D): CA 55.590 55.590 53.403 2.187 RESID 16 (D): CB 40.570 40.570 43.041 -2.471 RESID 16 (D): H 8.265 8.265 8.576 -0.311 RESID 17 (R): HA 4.622 4.622 4.448 0.174 RESID 17 (R): CA 56.102 56.102 58.131 -2.029 RESID 17 (R): CB 31.110 31.110 30.971 0.139 RESID 18 (T): N 116.427 116.427 114.102 2.325 RESID 18 (T): HA 5.705 5.705 5.123 0.582 RESID 18 (T): CA 61.803 61.803 62.683 -0.880 RESID 18 (T): CB 71.287 71.287 69.698 1.589 RESID 18 (T): H 7.746 7.746 7.765 -0.019 RESID 19 (L): N 123.139 123.139 128.506 -5.367 RESID 19 (L): HA 5.032 5.032 4.822 0.210 RESID 19 (L): CA 53.216 53.216 53.605 -0.389 RESID 19 (L): CB 45.957 45.957 45.468 0.489 RESID 19 (L): H 9.115 9.115 9.339 -0.224 RESID 20 (F): N 123.458 123.458 127.949 -4.491 RESID 20 (F): HA 5.003 5.003 4.288 0.715 RESID 20 (F): CA 56.576 56.576 56.722 -0.146 RESID 20 (F): CB 41.207 41.207 40.813 0.394 RESID 20 (F): H 8.698 8.698 8.215 0.483 RESID 21 (V): N 127.543 127.543 126.717 0.826 RESID 21 (V): HA 4.477 4.477 4.821 -0.344 RESID 21 (V): CA 60.751 60.751 61.168 -0.417 RESID 21 (V): CB 33.228 33.228 34.605 -1.377 RESID 21 (V): H 8.747 8.747 7.399 1.348 RESID 22 (G): N 112.849 112.849 112.151 0.698 RESID 22 (G): CA 43.109 43.109 43.050 0.059 RESID 22 (G): H 9.050 9.050 9.255 -0.205 RESID 23 (N): N 116.374 116.374 115.624 0.750 RESID 23 (N): HA 4.443 4.443 4.385 0.058 RESID 23 (N): CA 53.356 53.356 54.112 -0.756 RESID 23 (N): CB 38.951 38.951 38.160 0.791 RESID 23 (N): H 8.775 8.775 8.293 0.482 RESID 24 (L): N 113.779 113.779 119.304 -5.525 RESID 24 (L): HA 4.165 4.165 4.224 -0.059 RESID 24 (L): CA 53.988 53.988 55.268 -1.280 RESID 24 (L): CB 42.470 42.470 41.623 0.847 RESID 24 (L): H 7.484 7.484 7.820 -0.336 RESID 25 (E): N 125.494 125.494 122.899 2.595 RESID 25 (E): HA 4.237 4.237 4.220 0.017 RESID 25 (E): CA 56.922 56.922 57.540 -0.618 RESID 25 (E): CB 30.184 30.184 30.765 -0.581 RESID 25 (E): H 8.614 8.614 8.852 -0.238 RESID 26 (T): N 117.323 117.323 112.102 5.221 RESID 26 (T): HA 3.929 3.929 4.129 -0.200 RESID 26 (T): CA 65.338 65.338 65.554 -0.216 RESID 26 (T): CB 68.869 68.869 68.897 -0.028 RESID 26 (T): H 8.446 8.446 8.673 -0.227 RESID 27 (K): N 116.583 116.583 119.904 -3.321 RESID 27 (K): HA 3.969 3.969 4.563 -0.594 RESID 27 (K): CA 57.154 57.154 54.225 2.929 RESID 27 (K): CB 31.640 31.640 32.653 -1.013 RESID 27 (K): H 7.815 7.815 7.641 0.174 RESID 28 (V): N 119.890 119.890 121.979 -2.089 RESID 28 (V): HA 3.688 3.688 3.810 -0.122 RESID 28 (V): CA 65.494 65.494 63.554 1.940 RESID 28 (V): CB 31.235 31.235 32.514 -1.279 RESID 28 (V): H 7.729 7.729 7.543 0.186 RESID 29 (T): N 115.174 115.174 115.515 -0.341 RESID 29 (T): HA 4.710 4.710 4.684 0.026 RESID 29 (T): CA 58.801 58.801 60.255 -1.454 RESID 29 (T): CB 72.384 72.384 71.517 0.867 RESID 29 (T): H 6.839 6.839 7.797 -0.958 RESID 30 (E): N 120.999 120.999 121.345 -0.346 RESID 30 (E): HA 3.649 3.649 3.923 -0.274 RESID 30 (E): CA 60.107 60.107 60.174 -0.067 RESID 30 (E): CB 29.268 29.268 29.262 0.005 RESID 30 (E): H 9.362 9.362 9.007 0.355 RESID 31 (E): N 117.782 117.782 118.628 -0.846 RESID 31 (E): HA 4.057 4.057 4.131 -0.074 RESID 31 (E): CA 60.557 60.557 58.993 1.564 RESID 31 (E): CB 28.222 28.222 29.176 -0.954 RESID 31 (E): H 8.855 8.855 8.669 0.186 RESID 32 (L): N 122.456 122.456 121.658 0.798 RESID 32 (L): HA 4.294 4.294 4.073 0.221 RESID 32 (L): CA 58.180 58.180 57.519 0.661 RESID 32 (L): CB 42.307 42.307 41.781 0.526 RESID 32 (L): H 7.873 7.873 7.305 0.568 RESID 33 (L): N 116.678 116.678 119.516 -2.838 RESID 33 (L): HA 4.143 4.143 3.863 0.280 RESID 33 (L): CA 57.557 57.557 58.354 -0.797 RESID 33 (L): CB 42.668 42.668 41.700 0.968 RESID 33 (L): H 7.705 7.705 8.025 -0.320 RESID 34 (F): N 121.458 121.458 119.694 1.764 RESID 34 (F): HA 3.787 3.787 4.123 -0.336 RESID 34 (F): CA 62.606 62.606 61.928 0.678 RESID 34 (F): CB 39.466 39.466 39.359 0.107 RESID 34 (F): H 9.047 9.047 8.645 0.402 RESID 35 (E): N 117.448 117.448 119.174 -1.726 RESID 35 (E): HA 4.081 4.081 4.007 0.074 RESID 35 (E): CA 59.195 59.195 59.140 0.055 RESID 35 (E): CB 29.744 29.744 29.313 0.431 RESID 35 (E): H 7.937 7.937 7.988 -0.051 RESID 36 (L): N 119.947 119.947 120.086 -0.139 RESID 36 (L): HA 4.144 4.144 3.979 0.165 RESID 36 (L): CA 57.880 57.880 57.472 0.408 RESID 36 (L): CB 43.212 43.212 42.240 0.972 RESID 36 (L): H 8.247 8.247 7.423 0.824 RESID 37 (F): N 114.426 114.426 116.651 -2.225 RESID 37 (F): HA 4.032 4.032 4.429 -0.397 RESID 37 (F): CA 62.338 62.338 60.195 2.143 RESID 37 (F): CB 37.658 37.658 38.431 -0.773 RESID 37 (F): H 8.854 8.854 8.461 0.393 RESID 38 (H): CB 28.380 28.380 29.612 -1.232 RESID 39 (Q): N 116.348 116.348 117.322 -0.974 RESID 39 (Q): HA 4.087 4.087 4.145 -0.058 RESID 39 (Q): CA 58.184 58.184 56.941 1.243 RESID 39 (Q): CB 29.694 29.694 28.497 1.198 RESID 39 (Q): H 7.461 7.461 7.764 -0.303 RESID 40 (A): N 118.672 118.672 118.870 -0.198 RESID 40 (A): HA 4.451 4.451 4.637 -0.186 RESID 40 (A): CA 51.865 51.865 51.898 -0.033 RESID 40 (A): CB 20.137 20.137 19.290 0.847 RESID 40 (A): H 8.045 8.045 7.577 0.468 RESID 41 (G): N 108.455 108.455 107.506 0.949 RESID 41 (G): CA 44.335 44.335 44.585 -0.250 RESID 41 (G): H 7.644 7.644 7.390 0.254 RESID 43 (V): HA 3.826 3.826 3.827 -0.001 RESID 43 (V): CA 61.767 61.767 61.149 0.618 RESID 43 (V): CB 34.452 34.452 32.655 1.797 RESID 44 (I): N 124.415 124.415 130.347 -5.932 RESID 44 (I): HA 4.165 4.165 3.997 0.168 RESID 44 (I): CA 61.615 61.615 63.654 -2.039 RESID 44 (I): CB 37.807 37.807 38.098 -0.291 RESID 44 (I): H 8.882 8.882 8.500 0.382 RESID 45 (K): N 116.560 116.560 116.757 -0.197 RESID 45 (K): HA 4.675 4.675 4.619 0.056 RESID 45 (K): CA 55.730 55.730 55.754 -0.024 RESID 45 (K): CB 35.879 35.879 35.020 0.859 RESID 45 (K): H 7.466 7.466 7.389 0.077 RESID 46 (V): N 122.821 122.821 119.904 2.917 RESID 46 (V): HA 4.728 4.728 4.853 -0.125 RESID 46 (V): CA 61.005 61.005 60.534 0.471 RESID 46 (V): CB 34.728 34.728 34.562 0.166 RESID 46 (V): H 8.662 8.662 8.433 0.229 RESID 47 (K): N 125.397 125.397 124.909 0.488 RESID 47 (K): HA 4.893 4.893 4.860 0.033 RESID 47 (K): CA 53.717 53.717 54.514 -0.797 RESID 47 (K): CB 36.707 36.707 35.593 1.114 RESID 47 (K): H 8.641 8.641 9.048 -0.407 RESID 48 (I): N 129.131 129.131 127.858 1.273 RESID 48 (I): HA 4.812 4.812 4.507 0.305 RESID 48 (I): CA 58.595 58.595 57.295 1.300 RESID 48 (I): CB 39.278 39.278 38.463 0.815 RESID 48 (I): H 9.727 9.727 9.010 0.717 RESID 49 (P): HA 4.376 4.376 4.507 -0.131 RESID 49 (P): CA 62.653 62.653 62.328 0.325 RESID 49 (P): CB 33.096 33.096 32.477 0.619 RESID 50 (K): N 117.247 117.247 119.555 -2.308 RESID 50 (K): HA 4.920 4.920 4.434 0.486 RESID 50 (K): CA 53.878 53.878 55.659 -1.781 RESID 50 (K): CB 36.073 36.073 35.179 0.894 RESID 50 (K): H 8.290 8.290 8.219 0.071 RESID 51 (D): N 121.090 121.090 124.431 -3.341 RESID 51 (D): HA 4.642 4.642 4.532 0.110 RESID 51 (D): CA 52.265 52.265 55.609 -3.344 RESID 51 (D): CB 41.700 41.700 42.752 -1.052 RESID 51 (D): H 8.867 8.867 8.734 0.133 RESID 52 (K): N 118.114 118.114 120.364 -2.250 RESID 52 (K): HA 4.137 4.137 4.090 0.047 RESID 52 (K): CA 58.561 58.561 58.578 -0.017 RESID 52 (K): CB 31.724 31.724 32.060 -0.336 RESID 52 (K): H 8.571 8.571 8.696 -0.125 RESID 53 (D): N 118.925 118.925 116.830 2.095 RESID 53 (D): HA 4.822 4.822 4.652 0.170 RESID 53 (D): CA 54.070 54.070 52.978 1.092 RESID 53 (D): CB 41.632 41.632 41.050 0.582 RESID 53 (D): H 8.201 8.201 8.139 0.062 RESID 54 (G): N 108.767 108.767 108.567 0.200 RESID 54 (G): CA 45.294 45.294 45.260 0.034 RESID 54 (G): H 8.292 8.292 7.799 0.493 RESID 55 (K): N 123.673 123.673 119.747 3.926 RESID 55 (K): HA 4.664 4.664 4.740 -0.076 RESID 55 (K): CA 53.737 53.737 53.009 0.728 RESID 55 (K): CB 31.779 31.779 34.776 -2.997 RESID 55 (K): H 8.379 8.379 7.517 0.862 RESID 56 (P): HA 4.523 4.523 4.522 0.001 RESID 56 (P): CA 63.238 63.238 63.497 -0.259 RESID 56 (P): CB 32.665 32.665 31.997 0.668 RESID 57 (K): N 121.544 121.544 115.999 5.545 RESID 57 (K): HA 4.263 4.263 3.983 0.280 RESID 57 (K): CA 55.289 55.289 57.321 -2.032 RESID 57 (K): CB 32.036 32.036 30.512 1.524 RESID 57 (K): H 8.285 8.285 8.304 -0.019 RESID 58 (Q): N 115.383 115.383 112.693 2.690 RESID 58 (Q): HA 4.346 4.346 4.124 0.222 RESID 58 (Q): CA 56.030 56.030 57.011 -0.981 RESID 58 (Q): CB 27.422 27.422 27.133 0.289 RESID 58 (Q): H 8.023 8.023 8.564 -0.541 RESID 59 (F): N 114.807 114.807 114.775 0.032 RESID 59 (F): HA 5.138 5.138 5.259 -0.121 RESID 59 (F): CA 54.994 54.994 56.001 -1.007 RESID 59 (F): CB 42.199 42.199 42.143 0.056 RESID 59 (F): H 7.020 7.020 7.905 -0.885 RESID 60 (A): N 116.568 116.568 119.747 -3.179 RESID 60 (A): HA 5.037 5.037 4.284 0.753 RESID 60 (A): CA 49.032 49.032 51.598 -2.566 RESID 60 (A): CB 25.505 25.505 21.994 3.511 RESID 60 (A): H 8.651 8.651 8.592 0.059 RESID 61 (F): N 115.303 115.303 116.295 -0.992 RESID 61 (F): HA 5.556 5.556 5.394 0.162 RESID 61 (F): CA 55.844 55.844 56.669 -0.825 RESID 61 (F): CB 41.864 41.864 44.019 -2.155 RESID 61 (F): H 8.693 8.693 8.537 0.156 RESID 62 (V): N 123.431 123.431 120.571 2.860 RESID 62 (V): HA 4.214 4.214 4.479 -0.265 RESID 62 (V): CA 61.261 61.261 61.031 0.230 RESID 62 (V): CB 34.004 34.004 34.926 -0.922 RESID 62 (V): H 8.919 8.919 8.935 -0.016 RESID 63 (N): N 124.921 124.921 122.523 2.398 RESID 63 (N): HA 5.405 5.405 5.479 -0.074 RESID 63 (N): CA 51.879 51.879 51.655 0.224 RESID 63 (N): CB 41.433 41.433 41.969 -0.536 RESID 63 (N): H 8.739 8.739 8.598 0.141 RESID 64 (F): N 124.871 124.871 122.711 2.160 RESID 64 (F): H 9.366 9.366 9.084 0.282 RESID 71 (P): HA 4.337 4.337 4.510 -0.173 RESID 71 (P): CA 65.335 65.335 62.562 2.773 RESID 72 (Y): N 117.100 117.100 124.071 -6.971 RESID 72 (Y): HA 4.417 4.417 3.932 0.485 RESID 72 (Y): CA 60.059 60.059 60.856 -0.797 RESID 72 (Y): CB 38.417 38.417 38.073 0.344 RESID 72 (Y): H 6.552 6.552 8.282 -1.730 RESID 73 (A): N 120.670 120.670 120.325 0.345 RESID 73 (A): HA 3.689 3.689 3.856 -0.167 RESID 73 (A): CA 55.419 55.419 54.591 0.828 RESID 73 (A): CB 19.298 19.298 18.210 1.088 RESID 73 (A): H 8.655 8.655 8.442 0.213 RESID 74 (M): N 114.988 114.988 117.612 -2.624 RESID 74 (M): HA 3.976 3.976 4.239 -0.263 RESID 74 (M): CA 59.048 59.048 58.255 0.792 RESID 74 (M): CB 31.881 31.881 32.858 -0.977 RESID 74 (M): H 7.871 7.871 8.024 -0.153 RESID 75 (N): N 115.658 115.658 117.982 -2.324 RESID 75 (N): HA 4.461 4.461 4.622 -0.161 RESID 75 (N): CA 55.695 55.695 55.241 0.454 RESID 75 (N): CB 38.867 38.867 38.932 -0.065 RESID 75 (N): H 7.672 7.672 7.829 -0.157 RESID 76 (L): N 119.070 119.070 119.238 -0.168 RESID 76 (L): HA 4.093 4.093 4.209 -0.116 RESID 76 (L): CA 57.186 57.186 56.951 0.235 RESID 76 (L): CB 44.334 44.334 42.350 1.984 RESID 76 (L): H 8.314 8.314 7.627 0.687 RESID 77 (L): HA 4.460 4.460 4.323 0.137 RESID 77 (L): CA 54.368 54.368 54.687 -0.319 RESID 77 (L): CB 43.182 43.182 42.820 0.362 RESID 78 (N): N 117.194 117.194 118.033 -0.839 RESID 78 (N): HA 4.344 4.344 4.488 -0.144 RESID 78 (N): CA 55.572 55.572 54.353 1.219 RESID 78 (N): CB 37.867 37.867 37.462 0.405 RESID 78 (N): H 7.365 7.365 8.297 -0.932 RESID 79 (G): N 113.761 113.761 105.517 8.244 RESID 79 (G): CA 45.708 45.708 44.769 0.939 RESID 79 (G): H 7.984 7.984 8.010 -0.026 RESID 80 (I): N 120.929 120.929 116.638 4.291 RESID 80 (I): HA 4.014 4.014 4.631 -0.617 RESID 80 (I): CA 61.916 61.916 60.010 1.906 RESID 80 (I): CB 37.786 37.786 40.837 -3.051 RESID 80 (I): H 7.608 7.608 7.341 0.267 RESID 81 (K): N 123.780 123.780 123.506 0.274 RESID 81 (K): HA 4.373 4.373 4.521 -0.148 RESID 81 (K): CA 56.191 56.191 56.355 -0.164 RESID 81 (K): CB 33.566 33.566 33.134 0.432 RESID 81 (K): H 8.403 8.403 8.138 0.265 RESID 82 (L): N 123.379 123.379 120.410 2.969 RESID 82 (L): H 8.005 8.005 8.527 -0.522 RESID 83 (Y): HA 4.017 4.017 4.476 -0.459 RESID 83 (Y): CA 59.067 59.067 58.436 0.631 RESID 83 (Y): CB 35.388 35.388 38.561 -3.173 RESID 84 (G): N 101.910 101.910 106.032 -4.122 RESID 84 (G): CA 45.257 45.257 44.758 0.499 RESID 84 (G): H 8.529 8.529 7.906 0.623 RESID 85 (R): N 122.603 122.603 123.031 -0.428 RESID 85 (R): HA 5.097 5.097 4.769 0.328 RESID 85 (R): CA 52.822 52.822 52.958 -0.136 RESID 85 (R): CB 33.098 33.098 30.775 2.323 RESID 85 (R): H 7.702 7.702 8.264 -0.562 RESID 86 (P): HA 4.574 4.574 4.341 0.233 RESID 86 (P): CA 61.715 61.715 62.317 -0.602 RESID 86 (P): CB 31.935 31.935 32.261 -0.326 RESID 87 (I): N 121.380 121.380 125.627 -4.247 RESID 87 (I): HA 4.604 4.604 3.823 0.781 RESID 87 (I): CA 62.152 62.152 60.923 1.229 RESID 87 (I): CB 38.662 38.662 36.849 1.813 RESID 87 (I): H 8.704 8.704 8.696 0.008 RESID 88 (K): N 123.494 123.494 129.887 -6.393 RESID 88 (K): HA 4.953 4.953 4.674 0.279 RESID 88 (K): CA 54.448 54.448 53.755 0.693 RESID 88 (K): CB 34.341 34.341 33.062 1.279 RESID 88 (K): H 7.937 7.937 8.877 -0.940 RESID 89 (I): N 127.611 127.611 127.022 0.589 RESID 89 (I): HA 5.085 5.085 4.542 0.543 RESID 89 (I): CA 60.925 60.925 61.996 -1.071 RESID 89 (I): CB 39.108 39.108 38.749 0.359 RESID 89 (I): H 8.854 8.854 8.879 -0.025 RESID 90 (Q): N 124.381 124.381 123.920 0.461 RESID 90 (Q): HA 4.747 4.747 4.677 0.070 RESID 90 (Q): CA 54.322 54.322 54.146 0.176 RESID 90 (Q): CB 33.776 33.776 33.276 0.500 RESID 90 (Q): H 9.485 9.485 9.110 0.375 RESID 91 (F): N 121.091 121.091 120.318 0.773 RESID 91 (F): HA 4.645 4.645 4.936 -0.291 RESID 91 (F): CA 57.696 57.696 57.199 0.497 RESID 91 (F): CB 39.457 39.457 40.818 -1.361 RESID 91 (F): H 8.680 8.680 8.613 0.067 RESID 94 (G): CA 45.240 45.240 45.248 -0.008 RESID 95 (S): N 114.823 114.823 117.116 -2.293 RESID 95 (S): HA 4.018 4.018 4.846 -0.828 RESID 95 (S): CA 57.341 57.341 57.914 -0.573 RESID 95 (S): CB 64.102 64.102 64.818 -0.716 RESID 95 (S): H 8.048 8.048 8.289 -0.241 RESID 98 (A): HA 4.525 4.525 4.456 0.069 RESID 98 (A): CA 50.298 50.298 50.289 0.009 RESID 98 (A): CB 18.359 18.359 19.228 -0.869 RESID 99 (P): HA 4.407 4.407 4.279 0.128 RESID 99 (P): CA 63.189 63.189 62.672 0.517 RESID 99 (P): CB 32.066 32.066 32.448 -0.382 RESID 100 (Q): N 121.060 121.060 121.680 -0.620 RESID 100 (Q): HA 4.342 4.342 4.335 0.007 RESID 100 (Q): CA 55.418 55.418 57.013 -1.595 RESID 100 (Q): CB 29.837 29.837 29.097 0.740 RESID 100 (Q): H 8.551 8.551 8.652 -0.101 N HA C CA CB H RESID 4 (F): -1.353 -0.291 ----- 0.818 -0.628 0.312 RESID 5 (E): -1.671 -0.472 ----- 1.723 0.388 0.009 RESID 6 (L): 2.097 -0.217 ----- 2.115 -0.598 0.087 RESID 7 (R): 2.898 0.208 ----- 0.848 1.760 -0.127 RESID 9 (Q): ----- -0.493 ----- 2.509 -0.298 ----- RESID 10 (Q): 1.251 -0.055 ----- -0.100 -0.191 -0.084 RESID 11 (A): 2.841 -0.297 ----- 2.438 -1.572 0.392 RESID 12 (L): -0.188 -0.218 ----- 1.845 -0.186 -0.310 RESID 13 (A): 1.993 0.199 ----- 0.053 0.393 0.071 RESID 14 (E): 1.055 -0.418 ----- 2.208 0.158 0.593 RESID 15 (A): 2.651 -0.786 ----- 2.190 -2.436 -0.148 RESID 16 (D): -5.019 -0.087 ----- 2.187 -2.471 -0.311 RESID 17 (R): ----- 0.174 ----- -2.029 0.139 ----- RESID 18 (T): 2.325 0.582 ----- -0.880 1.589 -0.019 RESID 19 (L): -5.367 0.210 ----- -0.389 0.489 -0.224 RESID 20 (F): -4.491 0.715 ----- -0.146 0.394 0.483 RESID 21 (V): 0.826 -0.344 ----- -0.417 -1.377 1.348 RESID 22 (G): 0.698 ----- ----- 0.059 ----- -0.205 RESID 23 (N): 0.750 0.058 ----- -0.756 0.791 0.482 RESID 24 (L): -5.525 -0.059 ----- -1.280 0.847 -0.336 RESID 25 (E): 2.595 0.017 ----- -0.618 -0.581 -0.238 RESID 26 (T): 5.221 -0.200 ----- -0.216 -0.028 -0.227 RESID 27 (K): -3.321 -0.594 ----- 2.929 -1.013 0.174 RESID 28 (V): -2.089 -0.122 ----- 1.940 -1.279 0.186 RESID 29 (T): -0.341 0.026 ----- -1.454 0.867 -0.958 RESID 30 (E): -0.346 -0.274 ----- -0.067 0.005 0.355 RESID 31 (E): -0.846 -0.074 ----- 1.564 -0.954 0.186 RESID 32 (L): 0.798 0.221 ----- 0.661 0.526 0.568 RESID 33 (L): -2.838 0.280 ----- -0.797 0.968 -0.320 RESID 34 (F): 1.764 -0.336 ----- 0.678 0.107 0.402 RESID 35 (E): -1.726 0.074 ----- 0.055 0.431 -0.051 RESID 36 (L): -0.139 0.165 ----- 0.408 0.972 0.824 RESID 37 (F): -2.225 -0.397 ----- 2.143 -0.773 0.393 RESID 38 (H): ----- ----- ----- ----- -1.232 ----- RESID 39 (Q): -0.974 -0.058 ----- 1.243 1.198 -0.303 RESID 40 (A): -0.198 -0.186 ----- -0.033 0.847 0.468 RESID 41 (G): 0.949 ----- ----- -0.250 ----- 0.254 RESID 43 (V): ----- -0.001 ----- 0.618 1.797 ----- RESID 44 (I): -5.932 0.168 ----- -2.039 -0.291 0.382 RESID 45 (K): -0.197 0.056 ----- -0.024 0.859 0.077 RESID 46 (V): 2.917 -0.125 ----- 0.471 0.166 0.229 RESID 47 (K): 0.488 0.033 ----- -0.797 1.114 -0.407 RESID 48 (I): 1.273 0.305 ----- 1.300 0.815 0.717 RESID 49 (P): ----- -0.131 ----- 0.325 0.619 ----- RESID 50 (K): -2.308 0.486 ----- -1.781 0.894 0.071 RESID 51 (D): -3.341 0.110 ----- -3.344 -1.052 0.133 RESID 52 (K): -2.250 0.047 ----- -0.017 -0.336 -0.125 RESID 53 (D): 2.095 0.170 ----- 1.092 0.582 0.062 RESID 54 (G): 0.200 ----- ----- 0.034 ----- 0.493 RESID 55 (K): 3.926 -0.076 ----- 0.728 -2.997 0.862 RESID 56 (P): ----- 0.001 ----- -0.259 0.668 ----- RESID 57 (K): 5.545 0.280 ----- -2.032 1.524 -0.019 RESID 58 (Q): 2.690 0.222 ----- -0.981 0.289 -0.541 RESID 59 (F): 0.032 -0.121 ----- -1.007 0.056 -0.885 RESID 60 (A): -3.179 0.753 ----- -2.566 3.511 0.059 RESID 61 (F): -0.992 0.162 ----- -0.825 -2.155 0.156 RESID 62 (V): 2.860 -0.265 ----- 0.230 -0.922 -0.016 RESID 63 (N): 2.398 -0.074 ----- 0.224 -0.536 0.141 RESID 64 (F): 2.160 ----- ----- ----- ----- 0.282 RESID 71 (P): ----- -0.173 ----- 2.773 ----- ----- RESID 72 (Y): -6.971 0.485 ----- -0.797 0.344 -1.730 RESID 73 (A): 0.345 -0.167 ----- 0.828 1.088 0.213 RESID 74 (M): -2.624 -0.263 ----- 0.792 -0.977 -0.153 RESID 75 (N): -2.324 -0.161 ----- 0.454 -0.065 -0.157 RESID 76 (L): -0.168 -0.116 ----- 0.235 1.984 0.687 RESID 77 (L): ----- 0.137 ----- -0.319 0.362 ----- RESID 78 (N): -0.839 -0.144 ----- 1.219 0.405 -0.932 RESID 79 (G): 8.244 ----- ----- 0.939 ----- -0.026 RESID 80 (I): 4.291 -0.617 ----- 1.906 -3.051 0.267 RESID 81 (K): 0.274 -0.148 ----- -0.164 0.432 0.265 RESID 82 (L): 2.969 ----- ----- ----- ----- -0.522 RESID 83 (Y): ----- -0.459 ----- 0.631 -3.173 ----- RESID 84 (G): -4.122 ----- ----- 0.499 ----- 0.623 RESID 85 (R): -0.428 0.328 ----- -0.136 2.323 -0.562 RESID 86 (P): ----- 0.233 ----- -0.602 -0.326 ----- RESID 87 (I): -4.247 0.781 ----- 1.229 1.813 0.008 RESID 88 (K): -6.393 0.279 ----- 0.693 1.279 -0.940 RESID 89 (I): 0.589 0.543 ----- -1.071 0.359 -0.025 RESID 90 (Q): 0.461 0.070 ----- 0.176 0.500 0.375 RESID 91 (F): 0.773 -0.291 ----- 0.497 -1.361 0.067 RESID 94 (G): ----- ----- ----- -0.008 ----- ----- RESID 95 (S): -2.293 -0.828 ----- -0.573 -0.716 -0.241 RESID 98 (A): ----- 0.069 ----- 0.009 -0.869 ----- RESID 99 (P): ----- 0.128 ----- 0.517 -0.382 ----- RESID 100 (Q): -0.620 0.007 ----- -1.595 0.740 -0.101 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 72 Average Difference: 0.176 +/- 2.944 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 89 Average Difference: 0.017 +/- 0.331 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: 1.278 ppm Count: 83 Average Difference: -0.247 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.230 ppm Count: 77 Average Difference: -0.021 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 72 Average Difference: -0.035 +/- 0.476 ppm