For BMRB entry 25849: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.365 4.365 4.446 -0.081 RESID 3 (P): C 177.410 177.410 176.289 1.121 RESID 3 (P): CA 63.261 63.261 62.928 0.333 RESID 3 (P): CB 31.782 31.782 31.241 0.541 RESID 4 (G): N 109.481 109.481 112.173 -2.692 RESID 4 (G): C 173.688 173.688 173.935 -0.247 RESID 4 (G): CA 45.075 45.075 45.651 -0.576 RESID 5 (G): N 108.665 108.665 109.718 -1.053 RESID 5 (G): C 174.231 174.231 173.650 0.581 RESID 5 (G): CA 45.382 45.382 44.411 0.971 RESID 6 (K): N 120.860 120.860 118.873 1.987 RESID 6 (K): HA 4.256 4.256 4.083 0.173 RESID 6 (K): C 176.715 176.715 175.118 1.597 RESID 6 (K): CA 56.292 56.292 56.782 -0.490 RESID 6 (K): CB 32.806 32.806 31.787 1.019 RESID 7 (S): N 116.762 116.762 113.711 3.051 RESID 7 (S): HA 4.344 4.344 4.534 -0.190 RESID 7 (S): C 174.437 174.437 174.637 -0.200 RESID 7 (S): CA 58.373 58.373 57.072 1.301 RESID 7 (S): CB 63.557 63.557 64.848 -1.291 RESID 8 (R): N 123.315 123.315 123.634 -0.319 RESID 8 (R): HA 4.263 4.263 4.231 0.032 RESID 8 (R): C 176.017 176.017 175.983 0.034 RESID 8 (R): CA 55.951 55.951 56.088 -0.137 RESID 8 (R): CB 30.533 30.533 29.203 1.330 RESID 9 (R): N 122.423 122.423 124.728 -2.305 RESID 9 (R): HA 4.228 4.228 4.184 0.044 RESID 9 (R): C 176.001 176.001 175.720 0.281 RESID 9 (R): CA 55.936 55.936 55.682 0.254 RESID 9 (R): CB 30.625 30.625 29.244 1.381 RESID 10 (R): N 123.297 123.297 124.334 -1.037 RESID 10 (R): HA 4.249 4.249 3.869 0.381 RESID 10 (R): C 176.008 176.008 174.607 1.401 RESID 10 (R): CA 55.866 55.866 57.541 -1.675 RESID 10 (R): CB 30.716 30.716 29.308 1.408 RESID 11 (R): N 123.308 123.308 119.495 3.813 RESID 11 (R): HA 4.312 4.312 4.514 -0.202 RESID 11 (R): C 176.115 176.115 175.951 0.164 RESID 11 (R): CA 56.079 56.079 55.092 0.987 RESID 11 (R): CB 30.783 30.783 32.423 -1.640 RESID 12 (T): N 116.294 116.294 115.634 0.660 RESID 12 (T): HA 4.193 4.193 4.382 -0.189 RESID 12 (T): C 173.498 173.498 174.032 -0.534 RESID 12 (T): CA 61.491 61.491 61.820 -0.329 RESID 12 (T): CB 69.706 69.706 69.358 0.348 RESID 13 (A): N 127.117 127.117 125.796 1.321 RESID 13 (A): HA 4.221 4.221 4.495 -0.274 RESID 13 (A): C 176.874 176.874 176.456 0.418 RESID 13 (A): CA 52.023 52.023 52.411 -0.388 RESID 13 (A): CB 19.632 19.632 18.334 1.298 RESID 14 (F): N 118.798 118.798 125.598 -6.800 RESID 14 (F): HA 4.892 4.892 5.116 -0.224 RESID 14 (F): C 176.653 176.653 176.128 0.525 RESID 14 (F): CA 56.134 56.134 56.233 -0.099 RESID 14 (F): CB 40.512 40.512 42.766 -2.254 RESID 15 (T): N 113.522 113.522 116.222 -2.700 RESID 15 (T): HA 4.426 4.426 4.511 -0.085 RESID 15 (T): C 175.371 175.371 175.880 -0.509 RESID 15 (T): CA 60.434 60.434 61.078 -0.645 RESID 15 (T): CB 70.826 70.826 70.300 0.526 RESID 16 (S): N 116.611 116.611 115.963 0.648 RESID 16 (S): HA 3.862 3.862 4.184 -0.322 RESID 16 (S): C 176.742 176.742 176.178 0.564 RESID 16 (S): CA 62.165 62.165 61.673 0.492 RESID 16 (S): CB 61.908 61.908 62.906 -0.998 RESID 17 (E): N 120.901 120.901 120.494 0.407 RESID 17 (E): HA 3.943 3.943 4.106 -0.163 RESID 17 (E): C 178.802 178.802 179.132 -0.330 RESID 17 (E): CA 60.081 60.081 59.123 0.958 RESID 17 (E): CB 29.106 29.106 29.328 -0.221 RESID 18 (Q): N 118.523 118.523 118.907 -0.384 RESID 18 (Q): HA 3.746 3.746 3.997 -0.251 RESID 18 (Q): C 177.493 177.493 178.159 -0.666 RESID 18 (Q): CA 58.884 58.884 58.424 0.460 RESID 18 (Q): CB 28.058 28.058 28.766 -0.708 RESID 19 (L): N 117.349 117.349 119.201 -1.852 RESID 19 (L): HA 3.532 3.532 3.840 -0.308 RESID 19 (L): C 178.289 178.289 178.385 -0.096 RESID 19 (L): CA 57.719 57.719 56.653 1.066 RESID 19 (L): CB 41.990 41.990 41.774 0.216 RESID 20 (L): N 118.800 118.800 120.845 -2.045 RESID 20 (L): HA 3.872 3.872 4.016 -0.144 RESID 20 (L): C 179.808 179.808 178.908 0.900 RESID 20 (L): CA 58.332 58.332 58.055 0.277 RESID 20 (L): CB 42.004 42.004 41.056 0.948 RESID 21 (E): N 118.036 118.036 118.248 -0.212 RESID 21 (E): HA 4.037 4.037 4.011 0.026 RESID 21 (E): C 175.996 175.996 179.266 -3.270 RESID 21 (E): CA 58.410 58.410 59.352 -0.942 RESID 21 (E): CB 29.813 29.813 29.061 0.752 RESID 22 (L): N 121.854 121.854 119.257 2.597 RESID 22 (L): HA 3.486 3.486 3.950 -0.464 RESID 22 (L): CA 58.255 58.255 58.285 -0.030 RESID 22 (L): CB 38.435 38.435 41.261 -2.826 RESID 23 (R): N 116.956 116.956 117.599 -0.643 RESID 23 (R): HA 3.925 3.925 4.085 -0.160 RESID 23 (R): CA 60.148 60.148 59.073 1.075 RESID 23 (R): CB 30.011 30.011 30.077 -0.066 RESID 24 (K): N 121.392 121.392 120.502 0.890 RESID 24 (K): HA 3.981 3.981 4.023 -0.042 RESID 24 (K): CA 59.709 59.709 60.041 -0.332 RESID 24 (K): CB 32.442 32.442 32.339 0.103 RESID 25 (E): N 119.698 119.698 119.647 0.051 RESID 25 (E): HA 4.240 4.240 4.144 0.096 RESID 25 (E): C 178.495 178.495 178.652 -0.157 RESID 25 (E): CA 58.763 58.763 59.215 -0.452 RESID 25 (E): CB 28.715 28.715 29.414 -0.699 RESID 26 (F): N 121.062 121.062 119.567 1.495 RESID 26 (F): HA 4.631 4.631 4.198 0.433 RESID 26 (F): C 176.071 176.071 176.844 -0.773 RESID 26 (F): CA 59.830 59.830 61.285 -1.455 RESID 26 (F): CB 39.581 39.581 39.273 0.308 RESID 27 (H): N 115.944 115.944 116.775 -0.831 RESID 27 (H): HA 4.034 4.034 4.340 -0.306 RESID 27 (H): CA 58.231 58.231 57.989 0.242 RESID 27 (H): CB 29.096 29.096 30.552 -1.456 RESID 28 (C): N 113.854 113.854 117.540 -3.686 RESID 28 (C): C 175.913 175.913 174.455 1.458 RESID 28 (C): CA 51.047 51.047 60.773 -9.726 RESID 28 (C): CB 49.898 49.898 30.075 19.823 RESID 29 (K): N 121.350 121.350 121.314 0.036 RESID 29 (K): HA 4.264 4.264 4.539 -0.275 RESID 29 (K): C 172.365 172.365 176.698 -4.333 RESID 29 (K): CA 56.072 56.072 55.224 0.848 RESID 29 (K): CB 35.073 35.073 33.082 1.991 RESID 30 (K): N 117.744 117.744 122.294 -4.550 RESID 30 (K): HA 3.716 3.716 3.758 -0.042 RESID 30 (K): C 174.932 174.932 175.531 -0.599 RESID 30 (K): CA 55.928 55.928 57.582 -1.654 RESID 30 (K): CB 32.548 32.548 32.409 0.139 RESID 31 (Y): N 113.437 113.437 117.710 -4.273 RESID 31 (Y): HA 4.500 4.500 4.684 -0.184 RESID 31 (Y): CA 56.394 56.394 56.757 -0.363 RESID 31 (Y): CB 41.161 41.161 40.693 0.468 RESID 32 (L): N 122.416 122.416 124.155 -1.739 RESID 32 (L): HA 4.621 4.621 4.509 0.112 RESID 32 (L): C 177.448 177.448 177.048 0.400 RESID 32 (L): CA 52.785 52.785 53.952 -1.167 RESID 32 (L): CB 44.699 44.699 42.778 1.921 RESID 33 (S): N 119.021 119.021 116.682 2.339 RESID 33 (S): HA 4.495 4.495 4.486 0.009 RESID 33 (S): C 174.599 174.599 175.710 -1.111 RESID 33 (S): CA 56.591 56.591 57.852 -1.261 RESID 33 (S): CB 64.944 64.944 64.005 0.939 RESID 34 (L): N 121.555 121.555 123.307 -1.752 RESID 34 (L): HA 3.906 3.906 4.132 -0.226 RESID 34 (L): C 179.869 179.869 178.925 0.944 RESID 34 (L): CA 58.918 58.918 58.713 0.205 RESID 34 (L): CB 41.385 41.385 40.206 1.179 RESID 35 (T): N 113.629 113.629 113.702 -0.073 RESID 35 (T): HA 3.861 3.861 3.990 -0.129 RESID 35 (T): C 176.846 176.846 176.495 0.351 RESID 35 (T): CA 65.790 65.790 66.137 -0.347 RESID 35 (T): CB 68.421 68.421 68.109 0.312 RESID 36 (E): N 122.918 122.918 121.213 1.705 RESID 36 (E): HA 3.911 3.911 4.057 -0.146 RESID 36 (E): C 178.858 178.858 178.949 -0.091 RESID 36 (E): CA 58.847 58.847 59.346 -0.499 RESID 36 (E): CB 30.538 30.538 28.639 1.899 RESID 37 (R): N 119.042 119.042 119.384 -0.342 RESID 37 (R): HA 3.684 3.684 3.956 -0.272 RESID 37 (R): C 177.748 177.748 179.109 -1.361 RESID 37 (R): CA 60.036 60.036 58.992 1.044 RESID 37 (R): CB 30.812 30.812 30.005 0.807 RESID 38 (S): N 113.447 113.447 113.413 0.034 RESID 38 (S): HA 4.004 4.004 4.233 -0.229 RESID 38 (S): C 176.517 176.517 176.338 0.179 RESID 38 (S): CA 61.804 61.804 61.434 0.370 RESID 38 (S): CB 62.810 62.810 62.950 -0.140 RESID 39 (Q): N 121.739 121.739 121.671 0.068 RESID 39 (Q): HA 4.047 4.047 4.024 0.023 RESID 39 (Q): C 178.889 178.889 178.174 0.715 RESID 39 (Q): CA 59.090 59.090 59.155 -0.065 RESID 39 (Q): CB 28.315 28.315 28.745 -0.430 RESID 40 (I): N 121.471 121.471 117.131 4.340 RESID 40 (I): HA 3.837 3.837 3.929 -0.092 RESID 40 (I): C 176.844 176.844 177.061 -0.217 RESID 40 (I): CA 64.398 64.398 61.845 2.553 RESID 40 (I): CB 38.175 38.175 36.119 2.056 RESID 41 (A): N 121.897 121.897 122.375 -0.478 RESID 41 (A): HA 3.594 3.594 4.098 -0.504 RESID 41 (A): C 179.238 179.238 178.552 0.686 RESID 41 (A): CA 55.926 55.926 54.401 1.524 RESID 41 (A): CB 17.584 17.584 18.926 -1.342 RESID 42 (H): N 114.139 114.139 120.421 -6.282 RESID 42 (H): HA 4.323 4.323 4.190 0.133 RESID 42 (H): C 178.003 178.003 178.022 -0.019 RESID 42 (H): CA 58.745 58.745 59.616 -0.871 RESID 42 (H): CB 28.762 28.762 30.031 -1.269 RESID 43 (A): N 121.931 121.931 121.899 0.032 RESID 43 (A): HA 3.992 3.992 4.185 -0.193 RESID 43 (A): C 179.235 179.235 177.936 1.299 RESID 43 (A): CA 54.911 54.911 54.727 0.183 RESID 43 (A): CB 18.403 18.403 18.762 -0.359 RESID 44 (L): N 114.067 114.067 114.150 -0.083 RESID 44 (L): HA 4.239 4.239 4.480 -0.241 RESID 44 (L): C 175.891 175.891 176.154 -0.263 RESID 44 (L): CA 54.236 54.236 53.809 0.427 RESID 44 (L): CB 42.580 42.580 42.919 -0.338 RESID 45 (K): N 116.940 116.940 116.511 0.429 RESID 45 (K): HA 3.877 3.877 3.871 0.006 RESID 45 (K): C 175.207 175.207 175.895 -0.688 RESID 45 (K): CA 57.254 57.254 57.495 -0.241 RESID 45 (K): CB 28.397 28.397 31.080 -2.683 RESID 46 (L): N 119.505 119.505 118.763 0.742 RESID 46 (L): HA 4.707 4.707 4.308 0.399 RESID 46 (L): C 175.958 175.958 175.959 -0.001 RESID 46 (L): CA 52.339 52.339 53.902 -1.563 RESID 46 (L): CB 47.312 47.312 43.346 3.966 RESID 47 (S): N 114.844 114.844 115.088 -0.244 RESID 47 (S): HA 4.641 4.641 4.503 0.138 RESID 47 (S): C 175.899 175.899 175.792 0.107 RESID 47 (S): CA 56.675 56.675 57.403 -0.728 RESID 47 (S): CB 64.911 64.911 64.740 0.171 RESID 48 (E): N 122.920 122.920 123.422 -0.502 RESID 48 (E): HA 3.595 3.595 4.062 -0.467 RESID 48 (E): C 178.430 178.430 178.534 -0.104 RESID 48 (E): CA 61.115 61.115 59.617 1.498 RESID 48 (E): CB 29.010 29.010 29.399 -0.389 RESID 49 (V): N 118.053 118.053 121.579 -3.526 RESID 49 (V): HA 3.690 3.690 3.911 -0.221 RESID 49 (V): C 177.001 177.001 177.584 -0.583 RESID 49 (V): CA 65.753 65.753 65.825 -0.072 RESID 49 (V): CB 31.809 31.809 31.313 0.496 RESID 50 (Q): N 119.121 119.121 118.656 0.465 RESID 50 (Q): HA 4.074 4.074 4.228 -0.154 RESID 50 (Q): C 179.480 179.480 179.207 0.273 RESID 50 (Q): CA 59.254 59.254 59.524 -0.270 RESID 50 (Q): CB 29.657 29.657 28.094 1.563 RESID 51 (V): N 118.983 118.983 118.737 0.246 RESID 51 (V): HA 3.644 3.644 4.035 -0.391 RESID 51 (V): C 176.652 176.652 177.662 -1.010 RESID 51 (V): CA 67.421 67.421 67.334 0.087 RESID 51 (V): CB 32.160 32.160 31.271 0.889 RESID 52 (K): N 120.962 120.962 121.237 -0.275 RESID 52 (K): HA 4.167 4.167 4.087 0.080 RESID 52 (K): C 179.592 179.592 179.169 0.423 RESID 52 (K): CA 59.948 59.948 59.660 0.288 RESID 52 (K): CB 33.291 33.291 31.966 1.325 RESID 53 (I): N 120.085 120.085 119.657 0.428 RESID 53 (I): HA 3.735 3.735 3.805 -0.070 RESID 53 (I): C 177.452 177.452 178.163 -0.711 RESID 53 (I): CA 64.226 64.226 65.009 -0.783 RESID 53 (I): CB 38.026 38.026 37.772 0.255 RESID 54 (W): N 122.169 122.169 122.379 -0.210 RESID 54 (W): HA 3.987 3.987 4.132 -0.145 RESID 54 (W): C 179.143 179.143 178.236 0.907 RESID 54 (W): CA 63.592 63.592 61.505 2.087 RESID 54 (W): CB 28.940 28.940 29.750 -0.809 RESID 55 (F): N 118.530 118.530 117.962 0.568 RESID 55 (F): HA 3.654 3.654 4.230 -0.576 RESID 55 (F): C 177.833 177.833 178.149 -0.316 RESID 55 (F): CA 63.202 63.202 63.102 0.100 RESID 55 (F): CB 39.539 39.539 38.920 0.619 RESID 56 (Q): N 118.313 118.313 117.342 0.971 RESID 56 (Q): HA 3.889 3.889 3.956 -0.067 RESID 56 (Q): C 179.052 179.052 177.817 1.235 RESID 56 (Q): CA 59.485 59.485 59.147 0.339 RESID 56 (Q): CB 28.569 28.569 28.193 0.376 RESID 57 (N): N 119.607 119.607 118.082 1.525 RESID 57 (N): HA 4.281 4.281 4.450 -0.169 RESID 57 (N): C 177.385 177.385 177.389 -0.004 RESID 57 (N): CA 55.392 55.392 55.739 -0.347 RESID 57 (N): CB 37.833 37.833 38.353 -0.520 RESID 58 (E): N 124.516 124.516 121.129 3.387 RESID 58 (E): HA 3.361 3.361 3.837 -0.476 RESID 58 (E): C 179.522 179.522 178.545 0.977 RESID 58 (E): CA 58.287 58.287 58.355 -0.068 RESID 58 (E): CB 27.532 27.532 29.115 -1.583 RESID 59 (R): N 118.692 118.692 119.603 -0.911 RESID 59 (R): HA 4.140 4.140 4.455 -0.315 RESID 59 (R): C 178.813 178.813 178.690 0.123 RESID 59 (R): CA 60.913 60.913 59.240 1.673 RESID 59 (R): CB 31.691 31.691 30.021 1.670 RESID 60 (A): N 120.662 120.662 120.775 -0.113 RESID 60 (A): HA 4.083 4.083 4.220 -0.137 RESID 60 (A): C 179.753 179.753 179.071 0.682 RESID 60 (A): CA 54.800 54.800 55.031 -0.231 RESID 60 (A): CB 17.898 17.898 18.246 -0.348 RESID 61 (K): N 118.620 118.620 119.628 -1.008 RESID 61 (K): HA 3.841 3.841 3.933 -0.092 RESID 61 (K): C 177.994 177.994 178.747 -0.753 RESID 61 (K): CA 58.772 58.772 59.047 -0.275 RESID 61 (K): CB 32.495 32.495 32.249 0.246 RESID 62 (W): N 120.517 120.517 120.493 0.024 RESID 62 (W): HA 4.327 4.327 4.359 -0.032 RESID 62 (W): C 177.118 177.118 178.741 -1.623 RESID 62 (W): CA 59.336 59.336 61.060 -1.724 RESID 62 (W): CB 29.119 29.119 30.069 -0.950 RESID 63 (K): N 119.074 119.074 119.667 -0.593 RESID 63 (K): HA 3.795 3.795 4.068 -0.273 RESID 63 (K): C 177.429 177.429 179.122 -1.693 RESID 63 (K): CA 58.089 58.089 59.912 -1.823 RESID 63 (K): CB 32.745 32.745 32.284 0.461 RESID 64 (R): N 118.825 118.825 117.879 0.946 RESID 64 (R): HA 4.084 4.084 4.103 -0.019 RESID 64 (R): C 177.231 177.231 177.817 -0.586 RESID 64 (R): CA 57.470 57.470 58.698 -1.228 RESID 64 (R): CB 30.278 30.278 29.560 0.718 RESID 65 (I): N 120.523 120.523 118.519 2.004 RESID 65 (I): HA 3.873 3.873 3.757 0.116 RESID 65 (I): C 177.198 177.198 176.642 0.556 RESID 65 (I): CA 62.392 62.392 62.542 -0.150 RESID 65 (I): CB 38.398 38.398 37.404 0.994 RESID 66 (K): N 123.201 123.201 121.187 2.014 RESID 66 (K): HA 4.073 4.073 4.129 -0.056 RESID 66 (K): C 176.387 176.387 176.430 -0.043 RESID 66 (K): CA 56.625 56.625 56.485 0.140 RESID 66 (K): CB 32.364 32.364 30.802 1.562 RESID 67 (A): N 123.500 123.500 126.232 -2.732 RESID 67 (A): HA 4.202 4.202 4.081 0.121 RESID 67 (A): C 177.870 177.870 178.827 -0.957 RESID 67 (A): CA 52.583 52.583 54.412 -1.829 RESID 67 (A): CB 19.086 19.086 19.236 -0.150 RESID 68 (G): N 107.120 107.120 105.746 1.374 RESID 68 (G): C 173.688 173.688 174.131 -0.443 RESID 68 (G): CA 45.348 45.348 44.760 0.589 RESID 69 (N): N 118.671 118.671 121.843 -3.172 RESID 69 (N): HA 4.683 4.683 4.859 -0.176 RESID 69 (N): C 174.792 174.792 176.217 -1.425 RESID 69 (N): CA 53.009 53.009 52.967 0.042 RESID 69 (N): CB 39.064 39.064 39.737 -0.673 RESID 70 (V): N 119.480 119.480 120.500 -1.020 RESID 70 (V): HA 4.130 4.130 3.959 0.171 RESID 70 (V): C 175.126 175.126 176.525 -1.399 RESID 70 (V): CA 62.091 62.091 64.283 -2.192 RESID 70 (V): CB 32.863 32.863 31.220 1.643 N HA C CA CB H RESID 4 (G): -2.692 ----- -0.247 -0.576 ----- ----- RESID 5 (G): -1.053 ----- 0.581 0.971 ----- ----- RESID 6 (K): 1.987 0.173 1.597 -0.490 1.019 ----- RESID 7 (S): 3.051 -0.190 -0.200 1.301 -1.291 ----- RESID 8 (R): -0.319 0.032 0.034 -0.137 1.330 ----- RESID 9 (R): -2.305 0.044 0.281 0.254 1.381 ----- RESID 10 (R): -1.037 0.381 1.401 -1.675 1.408 ----- RESID 11 (R): 3.813 -0.202 0.164 0.987 -1.640 ----- RESID 12 (T): 0.660 -0.189 -0.534 -0.329 0.348 ----- RESID 13 (A): 1.321 -0.274 0.418 -0.388 1.298 ----- RESID 14 (F): -6.800 -0.224 0.525 -0.099 -2.254 ----- RESID 15 (T): -2.700 -0.085 -0.509 -0.645 0.526 ----- RESID 16 (S): 0.648 -0.322 0.564 0.492 -0.998 ----- RESID 17 (E): 0.407 -0.163 -0.330 0.958 -0.221 ----- RESID 18 (Q): -0.384 -0.251 -0.666 0.460 -0.708 ----- RESID 19 (L): -1.852 -0.308 -0.096 1.066 0.216 ----- RESID 20 (L): -2.045 -0.144 0.900 0.277 0.948 ----- RESID 21 (E): -0.212 0.026 -3.270 -0.942 0.752 ----- RESID 22 (L): 2.597 -0.464 ----- -0.030 -2.826 ----- RESID 23 (R): -0.643 -0.160 ----- 1.075 -0.066 ----- RESID 24 (K): 0.890 -0.042 ----- -0.332 0.103 ----- RESID 25 (E): 0.051 0.096 -0.157 -0.452 -0.699 ----- RESID 26 (F): 1.495 0.433 -0.773 -1.455 0.308 ----- RESID 27 (H): -0.831 -0.306 ----- 0.242 -1.456 ----- RESID 28 (C): -3.686 ----- 1.458 -9.726 19.823 ----- RESID 29 (K): 0.036 -0.275 -4.333 0.848 1.991 ----- RESID 30 (K): -4.550 -0.042 -0.599 -1.654 0.139 ----- RESID 31 (Y): -4.273 -0.184 ----- -0.363 0.468 ----- RESID 32 (L): -1.739 0.112 0.400 -1.167 1.921 ----- RESID 33 (S): 2.339 0.009 -1.111 -1.261 0.939 ----- RESID 34 (L): -1.752 -0.226 0.944 0.205 1.179 ----- RESID 35 (T): -0.073 -0.129 0.351 -0.347 0.312 ----- RESID 36 (E): 1.705 -0.146 -0.091 -0.499 1.899 ----- RESID 37 (R): -0.342 -0.272 -1.361 1.044 0.807 ----- RESID 38 (S): 0.034 -0.229 0.179 0.370 -0.140 ----- RESID 39 (Q): 0.068 0.023 0.715 -0.065 -0.430 ----- RESID 40 (I): 4.340 -0.092 -0.217 2.553 2.056 ----- RESID 41 (A): -0.478 -0.504 0.686 1.524 -1.342 ----- RESID 42 (H): -6.282 0.133 -0.019 -0.871 -1.269 ----- RESID 43 (A): 0.032 -0.193 1.299 0.183 -0.359 ----- RESID 44 (L): -0.083 -0.241 -0.263 0.427 -0.338 ----- RESID 45 (K): 0.429 0.006 -0.688 -0.241 -2.683 ----- RESID 46 (L): 0.742 0.399 -0.001 -1.563 3.966 ----- RESID 47 (S): -0.244 0.138 0.107 -0.728 0.171 ----- RESID 48 (E): -0.502 -0.467 -0.104 1.498 -0.389 ----- RESID 49 (V): -3.526 -0.221 -0.583 -0.072 0.496 ----- RESID 50 (Q): 0.465 -0.154 0.273 -0.270 1.563 ----- RESID 51 (V): 0.246 -0.391 -1.010 0.087 0.889 ----- RESID 52 (K): -0.275 0.080 0.423 0.288 1.325 ----- RESID 53 (I): 0.428 -0.070 -0.711 -0.783 0.255 ----- RESID 54 (W): -0.210 -0.145 0.907 2.087 -0.809 ----- RESID 55 (F): 0.568 -0.576 -0.316 0.100 0.619 ----- RESID 56 (Q): 0.971 -0.067 1.235 0.339 0.376 ----- RESID 57 (N): 1.525 -0.169 -0.004 -0.347 -0.520 ----- RESID 58 (E): 3.387 -0.476 0.977 -0.068 -1.583 ----- RESID 59 (R): -0.911 -0.315 0.123 1.673 1.670 ----- RESID 60 (A): -0.113 -0.137 0.682 -0.231 -0.348 ----- RESID 61 (K): -1.008 -0.092 -0.753 -0.275 0.246 ----- RESID 62 (W): 0.024 -0.032 -1.623 -1.724 -0.950 ----- RESID 63 (K): -0.593 -0.273 -1.693 -1.823 0.461 ----- RESID 64 (R): 0.946 -0.019 -0.586 -1.228 0.718 ----- RESID 65 (I): 2.004 0.116 0.556 -0.150 0.994 ----- RESID 66 (K): 2.014 -0.056 -0.043 0.140 1.562 ----- RESID 67 (A): -2.732 0.121 -0.957 -1.829 -0.150 ----- RESID 68 (G): 1.374 ----- -0.443 0.589 ----- ----- RESID 69 (N): -3.172 -0.176 -1.425 0.042 -0.673 ----- RESID 70 (V): -1.020 0.171 -1.399 -2.192 1.643 ----- DATA CS_STAT_INFO N RMS: 2.130 ppm Count: 67 Average Difference: 0.296 +/- 2.126 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 66 Average Difference: 0.109 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 63 Average Difference: 0.130 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.522 ppm Count: 68 Average Difference: 0.215 +/- 1.518 ppm DATA CS_STAT_INFO CB RMS: 2.750 ppm Count: 65 Average Difference: -0.531 +/- 2.719 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.365 4.365 4.557 -0.192 RESID 3 (P): C 177.410 177.410 176.421 0.989 RESID 3 (P): CA 63.261 63.261 63.095 0.166 RESID 3 (P): CB 31.782 31.782 32.520 -0.738 RESID 4 (G): N 109.481 109.481 107.595 1.886 RESID 4 (G): C 173.688 173.688 173.556 0.132 RESID 4 (G): CA 45.075 45.075 44.945 0.130 RESID 5 (G): N 108.665 108.665 107.155 1.510 RESID 5 (G): C 174.231 174.231 174.773 -0.542 RESID 5 (G): CA 45.382 45.382 45.576 -0.194 RESID 6 (K): N 120.860 120.860 120.024 0.836 RESID 6 (K): HA 4.256 4.256 4.660 -0.404 RESID 6 (K): C 176.715 176.715 174.991 1.724 RESID 6 (K): CA 56.292 56.292 55.602 0.690 RESID 6 (K): CB 32.806 32.806 34.416 -1.610 RESID 7 (S): N 116.762 116.762 117.416 -0.654 RESID 7 (S): HA 4.344 4.344 4.756 -0.412 RESID 7 (S): C 174.437 174.437 174.384 0.053 RESID 7 (S): CA 58.373 58.373 57.970 0.403 RESID 7 (S): CB 63.557 63.557 63.973 -0.416 RESID 8 (R): N 123.315 123.315 126.199 -2.884 RESID 8 (R): HA 4.263 4.263 4.458 -0.195 RESID 8 (R): C 176.017 176.017 175.701 0.316 RESID 8 (R): CA 55.951 55.951 57.025 -1.074 RESID 8 (R): CB 30.533 30.533 30.821 -0.288 RESID 9 (R): N 122.423 122.423 118.645 3.778 RESID 9 (R): HA 4.228 4.228 4.692 -0.464 RESID 9 (R): C 176.001 176.001 174.657 1.344 RESID 9 (R): CA 55.936 55.936 55.654 0.282 RESID 9 (R): CB 30.625 30.625 31.197 -0.572 RESID 10 (R): N 123.297 123.297 120.578 2.719 RESID 10 (R): HA 4.249 4.249 4.719 -0.470 RESID 10 (R): C 176.008 176.008 176.501 -0.493 RESID 10 (R): CA 55.866 55.866 54.610 1.256 RESID 10 (R): CB 30.716 30.716 31.047 -0.331 RESID 11 (R): N 123.308 123.308 120.886 2.422 RESID 11 (R): HA 4.312 4.312 4.087 0.225 RESID 11 (R): C 176.115 176.115 175.477 0.638 RESID 11 (R): CA 56.079 56.079 56.987 -0.908 RESID 11 (R): CB 30.783 30.783 30.743 0.040 RESID 12 (T): N 116.294 116.294 117.547 -1.253 RESID 12 (T): HA 4.193 4.193 4.585 -0.392 RESID 12 (T): C 173.498 173.498 173.849 -0.351 RESID 12 (T): CA 61.491 61.491 60.839 0.652 RESID 12 (T): CB 69.706 69.706 70.811 -1.105 RESID 13 (A): N 127.117 127.117 125.285 1.832 RESID 13 (A): HA 4.221 4.221 4.430 -0.209 RESID 13 (A): C 176.874 176.874 176.739 0.135 RESID 13 (A): CA 52.023 52.023 52.989 -0.966 RESID 13 (A): CB 19.632 19.632 18.579 1.053 RESID 14 (F): N 118.798 118.798 124.617 -5.819 RESID 14 (F): HA 4.892 4.892 5.073 -0.181 RESID 14 (F): C 176.653 176.653 176.347 0.306 RESID 14 (F): CA 56.134 56.134 55.703 0.431 RESID 14 (F): CB 40.512 40.512 42.272 -1.760 RESID 15 (T): N 113.522 113.522 114.955 -1.433 RESID 15 (T): HA 4.426 4.426 4.655 -0.229 RESID 15 (T): C 175.371 175.371 175.527 -0.156 RESID 15 (T): CA 60.434 60.434 60.737 -0.303 RESID 15 (T): CB 70.826 70.826 70.639 0.187 RESID 16 (S): N 116.611 116.611 115.425 1.186 RESID 16 (S): HA 3.862 3.862 4.121 -0.259 RESID 16 (S): C 176.742 176.742 176.497 0.245 RESID 16 (S): CA 62.165 62.165 61.243 0.922 RESID 16 (S): CB 61.908 61.908 63.076 -1.168 RESID 17 (E): N 120.901 120.901 121.902 -1.001 RESID 17 (E): HA 3.943 3.943 3.973 -0.030 RESID 17 (E): C 178.802 178.802 178.737 0.065 RESID 17 (E): CA 60.081 60.081 59.171 0.910 RESID 17 (E): CB 29.106 29.106 29.348 -0.242 RESID 18 (Q): N 118.523 118.523 117.782 0.741 RESID 18 (Q): HA 3.746 3.746 4.030 -0.284 RESID 18 (Q): C 177.493 177.493 178.201 -0.708 RESID 18 (Q): CA 58.884 58.884 58.014 0.870 RESID 18 (Q): CB 28.058 28.058 28.745 -0.687 RESID 19 (L): N 117.349 117.349 119.484 -2.135 RESID 19 (L): HA 3.532 3.532 3.825 -0.293 RESID 19 (L): C 178.289 178.289 178.067 0.222 RESID 19 (L): CA 57.719 57.719 56.345 1.374 RESID 19 (L): CB 41.990 41.990 41.745 0.245 RESID 20 (L): N 118.800 118.800 121.242 -2.442 RESID 20 (L): HA 3.872 3.872 3.926 -0.054 RESID 20 (L): C 179.808 179.808 178.950 0.858 RESID 20 (L): CA 58.332 58.332 58.259 0.073 RESID 20 (L): CB 42.004 42.004 40.891 1.113 RESID 21 (E): N 118.036 118.036 117.946 0.090 RESID 21 (E): HA 4.037 4.037 3.994 0.043 RESID 21 (E): C 175.996 175.996 179.395 -3.399 RESID 21 (E): CA 58.410 58.410 59.249 -0.839 RESID 21 (E): CB 29.813 29.813 28.871 0.942 RESID 22 (L): N 121.854 121.854 120.050 1.804 RESID 22 (L): HA 3.486 3.486 3.930 -0.444 RESID 22 (L): CA 58.255 58.255 57.961 0.294 RESID 22 (L): CB 38.435 38.435 41.321 -2.886 RESID 23 (R): N 116.956 116.956 117.463 -0.507 RESID 23 (R): HA 3.925 3.925 3.989 -0.064 RESID 23 (R): CA 60.148 60.148 58.665 1.483 RESID 23 (R): CB 30.011 30.011 30.004 0.007 RESID 24 (K): N 121.392 121.392 120.268 1.124 RESID 24 (K): HA 3.981 3.981 4.061 -0.080 RESID 24 (K): CA 59.709 59.709 59.774 -0.065 RESID 24 (K): CB 32.442 32.442 32.535 -0.093 RESID 25 (E): N 119.698 119.698 118.471 1.227 RESID 25 (E): HA 4.240 4.240 4.121 0.119 RESID 25 (E): C 178.495 178.495 178.996 -0.501 RESID 25 (E): CA 58.763 58.763 58.801 -0.038 RESID 25 (E): CB 28.715 28.715 29.276 -0.561 RESID 26 (F): N 121.062 121.062 119.889 1.173 RESID 26 (F): HA 4.631 4.631 4.033 0.598 RESID 26 (F): C 176.071 176.071 176.065 0.006 RESID 26 (F): CA 59.830 59.830 60.574 -0.744 RESID 26 (F): CB 39.581 39.581 38.891 0.690 RESID 27 (H): N 115.944 115.944 115.979 -0.035 RESID 27 (H): HA 4.034 4.034 4.454 -0.420 RESID 27 (H): CA 58.231 58.231 57.543 0.688 RESID 27 (H): CB 29.096 29.096 31.024 -1.928 RESID 28 (C): N 113.854 113.854 117.548 -3.694 RESID 28 (C): C 175.913 175.913 175.325 0.588 RESID 28 (C): CA 51.047 51.047 61.503 -10.456 RESID 28 (C): CB 49.898 49.898 29.025 20.873 RESID 29 (K): N 121.350 121.350 118.579 2.771 RESID 29 (K): HA 4.264 4.264 4.397 -0.133 RESID 29 (K): C 172.365 172.365 174.711 -2.346 RESID 29 (K): CA 56.072 56.072 55.293 0.779 RESID 29 (K): CB 35.073 35.073 34.820 0.253 RESID 30 (K): N 117.744 117.744 117.084 0.660 RESID 30 (K): HA 3.716 3.716 4.269 -0.553 RESID 30 (K): C 174.932 174.932 174.996 -0.064 RESID 30 (K): CA 55.928 55.928 56.379 -0.451 RESID 30 (K): CB 32.548 32.548 34.485 -1.937 RESID 31 (Y): N 113.437 113.437 116.878 -3.441 RESID 31 (Y): HA 4.500 4.500 4.898 -0.398 RESID 31 (Y): CA 56.394 56.394 56.723 -0.329 RESID 31 (Y): CB 41.161 41.161 39.055 2.106 RESID 32 (L): N 122.416 122.416 122.688 -0.272 RESID 32 (L): HA 4.621 4.621 4.669 -0.048 RESID 32 (L): C 177.448 177.448 176.998 0.450 RESID 32 (L): CA 52.785 52.785 53.694 -0.909 RESID 32 (L): CB 44.699 44.699 43.590 1.109 RESID 33 (S): N 119.021 119.021 117.280 1.741 RESID 33 (S): HA 4.495 4.495 4.420 0.075 RESID 33 (S): C 174.599 174.599 176.186 -1.587 RESID 33 (S): CA 56.591 56.591 57.963 -1.372 RESID 33 (S): CB 64.944 64.944 63.950 0.994 RESID 34 (L): N 121.555 121.555 123.441 -1.886 RESID 34 (L): HA 3.906 3.906 4.069 -0.163 RESID 34 (L): C 179.869 179.869 178.920 0.949 RESID 34 (L): CA 58.918 58.918 58.696 0.222 RESID 34 (L): CB 41.385 41.385 40.002 1.383 RESID 35 (T): N 113.629 113.629 113.171 0.458 RESID 35 (T): HA 3.861 3.861 3.932 -0.071 RESID 35 (T): C 176.846 176.846 176.149 0.697 RESID 35 (T): CA 65.790 65.790 66.194 -0.403 RESID 35 (T): CB 68.421 68.421 68.297 0.124 RESID 36 (E): N 122.918 122.918 121.520 1.398 RESID 36 (E): HA 3.911 3.911 4.110 -0.199 RESID 36 (E): C 178.858 178.858 178.943 -0.085 RESID 36 (E): CA 58.847 58.847 59.433 -0.586 RESID 36 (E): CB 30.538 30.538 28.801 1.737 RESID 37 (R): N 119.042 119.042 118.720 0.322 RESID 37 (R): HA 3.684 3.684 3.940 -0.256 RESID 37 (R): C 177.748 177.748 179.257 -1.509 RESID 37 (R): CA 60.036 60.036 59.170 0.866 RESID 37 (R): CB 30.812 30.812 29.915 0.897 RESID 38 (S): N 113.447 113.447 115.619 -2.172 RESID 38 (S): HA 4.004 4.004 4.152 -0.148 RESID 38 (S): C 176.517 176.517 176.386 0.131 RESID 38 (S): CA 61.804 61.804 61.746 0.058 RESID 38 (S): CB 62.810 62.810 63.005 -0.195 RESID 39 (Q): N 121.739 121.739 120.886 0.853 RESID 39 (Q): HA 4.047 4.047 4.066 -0.019 RESID 39 (Q): C 178.889 178.889 178.580 0.309 RESID 39 (Q): CA 59.090 59.090 59.152 -0.062 RESID 39 (Q): CB 28.315 28.315 28.936 -0.621 RESID 40 (I): N 121.471 121.471 115.468 6.003 RESID 40 (I): HA 3.837 3.837 4.000 -0.163 RESID 40 (I): C 176.844 176.844 176.273 0.571 RESID 40 (I): CA 64.398 64.398 60.706 3.692 RESID 40 (I): CB 38.175 38.175 36.219 1.956 RESID 41 (A): N 121.897 121.897 121.812 0.085 RESID 41 (A): HA 3.594 3.594 4.132 -0.538 RESID 41 (A): C 179.238 179.238 178.740 0.498 RESID 41 (A): CA 55.926 55.926 54.366 1.560 RESID 41 (A): CB 17.584 17.584 19.553 -1.969 RESID 42 (H): N 114.139 114.139 121.249 -7.110 RESID 42 (H): HA 4.323 4.323 4.214 0.109 RESID 42 (H): C 178.003 178.003 177.844 0.159 RESID 42 (H): CA 58.745 58.745 59.494 -0.749 RESID 42 (H): CB 28.762 28.762 29.786 -1.024 RESID 43 (A): N 121.931 121.931 121.366 0.565 RESID 43 (A): HA 3.992 3.992 4.037 -0.045 RESID 43 (A): C 179.235 179.235 177.812 1.423 RESID 43 (A): CA 54.911 54.911 54.351 0.560 RESID 43 (A): CB 18.403 18.403 18.628 -0.225 RESID 44 (L): N 114.067 114.067 114.432 -0.365 RESID 44 (L): HA 4.239 4.239 4.476 -0.237 RESID 44 (L): C 175.891 175.891 176.115 -0.224 RESID 44 (L): CA 54.236 54.236 53.686 0.550 RESID 44 (L): CB 42.580 42.580 42.762 -0.182 RESID 45 (K): N 116.940 116.940 116.946 -0.006 RESID 45 (K): HA 3.877 3.877 3.751 0.126 RESID 45 (K): C 175.207 175.207 176.108 -0.901 RESID 45 (K): CA 57.254 57.254 57.791 -0.537 RESID 45 (K): CB 28.397 28.397 31.115 -2.718 RESID 46 (L): N 119.505 119.505 118.443 1.062 RESID 46 (L): HA 4.707 4.707 4.231 0.476 RESID 46 (L): C 175.958 175.958 175.865 0.093 RESID 46 (L): CA 52.339 52.339 55.029 -2.689 RESID 46 (L): CB 47.312 47.312 42.970 4.342 RESID 47 (S): N 114.844 114.844 113.680 1.164 RESID 47 (S): HA 4.641 4.641 4.668 -0.027 RESID 47 (S): C 175.899 175.899 175.680 0.219 RESID 47 (S): CA 56.675 56.675 57.449 -0.774 RESID 47 (S): CB 64.911 64.911 64.277 0.634 RESID 48 (E): N 122.920 122.920 122.830 0.090 RESID 48 (E): HA 3.595 3.595 3.981 -0.386 RESID 48 (E): C 178.430 178.430 178.609 -0.179 RESID 48 (E): CA 61.115 61.115 60.036 1.079 RESID 48 (E): CB 29.010 29.010 29.323 -0.313 RESID 49 (V): N 118.053 118.053 118.918 -0.865 RESID 49 (V): HA 3.690 3.690 3.792 -0.102 RESID 49 (V): C 177.001 177.001 178.360 -1.359 RESID 49 (V): CA 65.753 65.753 66.203 -0.450 RESID 49 (V): CB 31.809 31.809 30.946 0.863 RESID 50 (Q): N 119.121 119.121 118.387 0.734 RESID 50 (Q): HA 4.074 4.074 4.277 -0.203 RESID 50 (Q): C 179.480 179.480 179.305 0.175 RESID 50 (Q): CA 59.254 59.254 58.408 0.846 RESID 50 (Q): CB 29.657 29.657 28.108 1.548 RESID 51 (V): N 118.983 118.983 121.062 -2.079 RESID 51 (V): HA 3.644 3.644 3.890 -0.246 RESID 51 (V): C 176.652 176.652 177.935 -1.283 RESID 51 (V): CA 67.421 67.421 67.405 0.016 RESID 51 (V): CB 32.160 32.160 31.386 0.774 RESID 52 (K): N 120.962 120.962 120.576 0.386 RESID 52 (K): HA 4.167 4.167 3.963 0.204 RESID 52 (K): C 179.592 179.592 179.107 0.485 RESID 52 (K): CA 59.948 59.948 59.925 0.023 RESID 52 (K): CB 33.291 33.291 32.390 0.901 RESID 53 (I): N 120.085 120.085 118.820 1.265 RESID 53 (I): HA 3.735 3.735 4.117 -0.382 RESID 53 (I): C 177.452 177.452 178.398 -0.946 RESID 53 (I): CA 64.226 64.226 62.746 1.480 RESID 53 (I): CB 38.026 38.026 36.582 1.444 RESID 54 (W): N 122.169 122.169 122.597 -0.428 RESID 54 (W): HA 3.987 3.987 4.058 -0.071 RESID 54 (W): C 179.143 179.143 178.209 0.934 RESID 54 (W): CA 63.592 63.592 62.145 1.447 RESID 54 (W): CB 28.940 28.940 29.384 -0.444 RESID 55 (F): N 118.530 118.530 118.433 0.097 RESID 55 (F): HA 3.654 3.654 4.133 -0.479 RESID 55 (F): C 177.833 177.833 178.112 -0.279 RESID 55 (F): CA 63.202 63.202 63.016 0.186 RESID 55 (F): CB 39.539 39.539 38.695 0.844 RESID 56 (Q): N 118.313 118.313 117.613 0.700 RESID 56 (Q): HA 3.889 3.889 4.028 -0.139 RESID 56 (Q): C 179.052 179.052 177.787 1.265 RESID 56 (Q): CA 59.485 59.485 58.875 0.610 RESID 56 (Q): CB 28.569 28.569 28.126 0.443 RESID 57 (N): N 119.607 119.607 117.812 1.795 RESID 57 (N): HA 4.281 4.281 4.401 -0.120 RESID 57 (N): C 177.385 177.385 177.173 0.212 RESID 57 (N): CA 55.392 55.392 56.288 -0.896 RESID 57 (N): CB 37.833 37.833 38.670 -0.838 RESID 58 (E): N 124.516 124.516 120.742 3.774 RESID 58 (E): HA 3.361 3.361 3.818 -0.457 RESID 58 (E): C 179.522 179.522 178.553 0.969 RESID 58 (E): CA 58.287 58.287 58.411 -0.124 RESID 58 (E): CB 27.532 27.532 28.999 -1.467 RESID 59 (R): N 118.692 118.692 118.667 0.025 RESID 59 (R): HA 4.140 4.140 4.446 -0.305 RESID 59 (R): C 178.813 178.813 177.285 1.528 RESID 59 (R): CA 60.913 60.913 58.339 2.574 RESID 59 (R): CB 31.691 31.691 30.245 1.446 RESID 60 (A): N 120.662 120.662 121.546 -0.884 RESID 60 (A): HA 4.083 4.083 4.417 -0.334 RESID 60 (A): C 179.753 179.753 178.327 1.426 RESID 60 (A): CA 54.800 54.800 53.532 1.268 RESID 60 (A): CB 17.898 17.898 19.635 -1.737 RESID 61 (K): N 118.620 118.620 120.543 -1.923 RESID 61 (K): HA 3.841 3.841 3.954 -0.113 RESID 61 (K): C 177.994 177.994 178.619 -0.625 RESID 61 (K): CA 58.772 58.772 59.359 -0.587 RESID 61 (K): CB 32.495 32.495 32.349 0.146 RESID 62 (W): N 120.517 120.517 121.007 -0.490 RESID 62 (W): HA 4.327 4.327 4.334 -0.007 RESID 62 (W): C 177.118 177.118 177.997 -0.879 RESID 62 (W): CA 59.336 59.336 61.559 -2.223 RESID 62 (W): CB 29.119 29.119 29.906 -0.787 RESID 63 (K): N 119.074 119.074 116.484 2.590 RESID 63 (K): HA 3.795 3.795 4.206 -0.411 RESID 63 (K): C 177.429 177.429 177.733 -0.304 RESID 63 (K): CA 58.089 58.089 58.750 -0.661 RESID 63 (K): CB 32.745 32.745 32.151 0.594 RESID 64 (R): N 118.825 118.825 117.269 1.556 RESID 64 (R): HA 4.084 4.084 4.201 -0.117 RESID 64 (R): C 177.231 177.231 177.977 -0.746 RESID 64 (R): CA 57.470 57.470 57.287 0.183 RESID 64 (R): CB 30.278 30.278 30.561 -0.283 RESID 65 (I): N 120.523 120.523 120.354 0.169 RESID 65 (I): HA 3.873 3.873 3.614 0.259 RESID 65 (I): C 177.198 177.198 176.623 0.575 RESID 65 (I): CA 62.392 62.392 63.110 -0.718 RESID 65 (I): CB 38.398 38.398 37.912 0.486 RESID 66 (K): N 123.201 123.201 117.164 6.037 RESID 66 (K): HA 4.073 4.073 3.713 0.360 RESID 66 (K): C 176.387 176.387 177.227 -0.840 RESID 66 (K): CA 56.625 56.625 57.620 -0.995 RESID 66 (K): CB 32.364 32.364 32.076 0.288 RESID 67 (A): N 123.500 123.500 122.198 1.302 RESID 67 (A): HA 4.202 4.202 4.086 0.116 RESID 67 (A): C 177.870 177.870 177.830 0.040 RESID 67 (A): CA 52.583 52.583 54.117 -1.534 RESID 67 (A): CB 19.086 19.086 18.925 0.161 RESID 68 (G): N 107.120 107.120 105.461 1.659 RESID 68 (G): C 173.688 173.688 174.034 -0.346 RESID 68 (G): CA 45.348 45.348 44.995 0.353 RESID 69 (N): N 118.671 118.671 119.458 -0.787 RESID 69 (N): HA 4.683 4.683 4.853 -0.170 RESID 69 (N): C 174.792 174.792 175.939 -1.147 RESID 69 (N): CA 53.009 53.009 52.283 0.726 RESID 69 (N): CB 39.064 39.064 39.133 -0.069 RESID 70 (V): N 119.480 119.480 119.427 0.053 RESID 70 (V): HA 4.130 4.130 3.978 0.152 RESID 70 (V): C 175.126 175.126 175.408 -0.282 RESID 70 (V): CA 62.091 62.091 63.331 -1.240 RESID 70 (V): CB 32.863 32.863 31.494 1.369 N HA C CA CB H RESID 4 (G): 1.886 ----- 0.132 0.130 ----- ----- RESID 5 (G): 1.510 ----- -0.542 -0.194 ----- ----- RESID 6 (K): 0.836 -0.404 1.724 0.690 -1.610 ----- RESID 7 (S): -0.654 -0.412 0.053 0.403 -0.416 ----- RESID 8 (R): -2.884 -0.195 0.316 -1.074 -0.288 ----- RESID 9 (R): 3.778 -0.464 1.344 0.282 -0.572 ----- RESID 10 (R): 2.719 -0.470 -0.493 1.256 -0.331 ----- RESID 11 (R): 2.422 0.225 0.638 -0.908 0.040 ----- RESID 12 (T): -1.253 -0.392 -0.351 0.652 -1.105 ----- RESID 13 (A): 1.832 -0.209 0.135 -0.966 1.053 ----- RESID 14 (F): -5.819 -0.181 0.306 0.431 -1.760 ----- RESID 15 (T): -1.433 -0.229 -0.156 -0.303 0.187 ----- RESID 16 (S): 1.186 -0.259 0.245 0.922 -1.168 ----- RESID 17 (E): -1.001 -0.030 0.065 0.910 -0.242 ----- RESID 18 (Q): 0.741 -0.284 -0.708 0.870 -0.687 ----- RESID 19 (L): -2.135 -0.293 0.222 1.374 0.245 ----- RESID 20 (L): -2.442 -0.054 0.858 0.073 1.113 ----- RESID 21 (E): 0.090 0.043 -3.399 -0.839 0.942 ----- RESID 22 (L): 1.804 -0.444 ----- 0.294 -2.886 ----- RESID 23 (R): -0.507 -0.064 ----- 1.483 0.007 ----- RESID 24 (K): 1.124 -0.080 ----- -0.065 -0.093 ----- RESID 25 (E): 1.227 0.119 -0.501 -0.038 -0.561 ----- RESID 26 (F): 1.173 0.598 0.006 -0.744 0.690 ----- RESID 27 (H): -0.035 -0.420 ----- 0.688 -1.928 ----- RESID 28 (C): -3.694 ----- 0.588 -10.456 20.873 ----- RESID 29 (K): 2.771 -0.133 -2.346 0.779 0.253 ----- RESID 30 (K): 0.660 -0.553 -0.064 -0.451 -1.937 ----- RESID 31 (Y): -3.441 -0.398 ----- -0.329 2.106 ----- RESID 32 (L): -0.272 -0.048 0.450 -0.909 1.109 ----- RESID 33 (S): 1.741 0.075 -1.587 -1.372 0.994 ----- RESID 34 (L): -1.886 -0.163 0.949 0.222 1.383 ----- RESID 35 (T): 0.458 -0.071 0.697 -0.403 0.124 ----- RESID 36 (E): 1.398 -0.199 -0.085 -0.586 1.737 ----- RESID 37 (R): 0.322 -0.256 -1.509 0.866 0.897 ----- RESID 38 (S): -2.172 -0.148 0.131 0.058 -0.195 ----- RESID 39 (Q): 0.853 -0.019 0.309 -0.062 -0.621 ----- RESID 40 (I): 6.003 -0.163 0.571 3.692 1.956 ----- RESID 41 (A): 0.085 -0.538 0.498 1.560 -1.969 ----- RESID 42 (H): -7.110 0.109 0.159 -0.749 -1.024 ----- RESID 43 (A): 0.565 -0.045 1.423 0.560 -0.225 ----- RESID 44 (L): -0.365 -0.237 -0.224 0.550 -0.182 ----- RESID 45 (K): -0.006 0.126 -0.901 -0.537 -2.718 ----- RESID 46 (L): 1.062 0.476 0.093 -2.689 4.342 ----- RESID 47 (S): 1.164 -0.027 0.219 -0.774 0.634 ----- RESID 48 (E): 0.090 -0.386 -0.179 1.079 -0.313 ----- RESID 49 (V): -0.865 -0.102 -1.359 -0.450 0.863 ----- RESID 50 (Q): 0.734 -0.203 0.175 0.846 1.548 ----- RESID 51 (V): -2.079 -0.246 -1.283 0.016 0.774 ----- RESID 52 (K): 0.386 0.204 0.485 0.023 0.901 ----- RESID 53 (I): 1.265 -0.382 -0.946 1.480 1.444 ----- RESID 54 (W): -0.428 -0.071 0.934 1.447 -0.444 ----- RESID 55 (F): 0.097 -0.479 -0.279 0.186 0.844 ----- RESID 56 (Q): 0.700 -0.139 1.265 0.610 0.443 ----- RESID 57 (N): 1.795 -0.120 0.212 -0.896 -0.838 ----- RESID 58 (E): 3.774 -0.457 0.969 -0.124 -1.467 ----- RESID 59 (R): 0.025 -0.305 1.528 2.574 1.446 ----- RESID 60 (A): -0.884 -0.334 1.426 1.268 -1.737 ----- RESID 61 (K): -1.923 -0.113 -0.625 -0.587 0.146 ----- RESID 62 (W): -0.490 -0.007 -0.879 -2.223 -0.787 ----- RESID 63 (K): 2.590 -0.411 -0.304 -0.661 0.594 ----- RESID 64 (R): 1.556 -0.117 -0.746 0.183 -0.283 ----- RESID 65 (I): 0.169 0.259 0.575 -0.718 0.486 ----- RESID 66 (K): 6.037 0.360 -0.840 -0.995 0.288 ----- RESID 67 (A): 1.302 0.116 0.040 -1.534 0.161 ----- RESID 68 (G): 1.659 ----- -0.346 0.353 ----- ----- RESID 69 (N): -0.787 -0.170 -1.147 0.726 -0.069 ----- RESID 70 (V): 0.053 0.152 -0.282 -1.240 1.369 ----- DATA CS_STAT_INFO N RMS: 2.196 ppm Count: 67 Average Difference: -0.255 +/- 2.198 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 66 Average Difference: 0.148 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 63 Average Difference: 0.021 +/- 0.925 ppm DATA CS_STAT_INFO CA RMS: 1.634 ppm Count: 68 Average Difference: 0.061 +/- 1.645 ppm DATA CS_STAT_INFO CB RMS: 2.864 ppm Count: 65 Average Difference: -0.351 +/- 2.865 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.365 4.365 4.436 -0.071 RESID 3 (P): C 177.410 177.410 177.201 0.209 RESID 3 (P): CA 63.261 63.261 63.052 0.209 RESID 3 (P): CB 31.782 31.782 32.224 -0.442 RESID 4 (G): N 109.481 109.481 107.682 1.799 RESID 4 (G): C 173.688 173.688 174.171 -0.483 RESID 4 (G): CA 45.075 45.075 45.499 -0.424 RESID 5 (G): N 108.665 108.665 110.478 -1.813 RESID 5 (G): C 174.231 174.231 174.824 -0.593 RESID 5 (G): CA 45.382 45.382 45.244 0.138 RESID 6 (K): N 120.860 120.860 126.611 -5.751 RESID 6 (K): HA 4.256 4.256 4.504 -0.248 RESID 6 (K): C 176.715 176.715 175.521 1.194 RESID 6 (K): CA 56.292 56.292 55.700 0.592 RESID 6 (K): CB 32.806 32.806 32.091 0.715 RESID 7 (S): N 116.762 116.762 115.050 1.712 RESID 7 (S): HA 4.344 4.344 4.518 -0.174 RESID 7 (S): C 174.437 174.437 173.923 0.514 RESID 7 (S): CA 58.373 58.373 57.737 0.636 RESID 7 (S): CB 63.557 63.557 63.660 -0.103 RESID 8 (R): N 123.315 123.315 124.447 -1.132 RESID 8 (R): HA 4.263 4.263 4.321 -0.058 RESID 8 (R): C 176.017 176.017 175.869 0.148 RESID 8 (R): CA 55.951 55.951 56.210 -0.259 RESID 8 (R): CB 30.533 30.533 30.330 0.203 RESID 9 (R): N 122.423 122.423 124.337 -1.914 RESID 9 (R): HA 4.228 4.228 4.356 -0.128 RESID 9 (R): C 176.001 176.001 175.763 0.238 RESID 9 (R): CA 55.936 55.936 55.047 0.889 RESID 9 (R): CB 30.625 30.625 30.941 -0.316 RESID 10 (R): N 123.297 123.297 121.382 1.915 RESID 10 (R): HA 4.249 4.249 4.002 0.247 RESID 10 (R): C 176.008 176.008 175.289 0.719 RESID 10 (R): CA 55.866 55.866 56.386 -0.520 RESID 10 (R): CB 30.716 30.716 29.752 0.965 RESID 11 (R): N 123.308 123.308 122.471 0.837 RESID 11 (R): HA 4.312 4.312 4.229 0.083 RESID 11 (R): C 176.115 176.115 175.983 0.132 RESID 11 (R): CA 56.079 56.079 56.941 -0.862 RESID 11 (R): CB 30.783 30.783 29.683 1.100 RESID 12 (T): N 116.294 116.294 121.751 -5.457 RESID 12 (T): HA 4.193 4.193 4.479 -0.286 RESID 12 (T): C 173.498 173.498 173.440 0.058 RESID 12 (T): CA 61.491 61.491 62.055 -0.564 RESID 12 (T): CB 69.706 69.706 69.025 0.681 RESID 13 (A): N 127.117 127.117 121.228 5.889 RESID 13 (A): HA 4.221 4.221 4.174 0.047 RESID 13 (A): C 176.874 176.874 176.826 0.048 RESID 13 (A): CA 52.023 52.023 52.492 -0.469 RESID 13 (A): CB 19.632 19.632 17.784 1.849 RESID 14 (F): N 118.798 118.798 118.722 0.076 RESID 14 (F): HA 4.892 4.892 4.842 0.050 RESID 14 (F): C 176.653 176.653 177.434 -0.781 RESID 14 (F): CA 56.134 56.134 56.368 -0.234 RESID 14 (F): CB 40.512 40.512 39.852 0.660 RESID 15 (T): N 113.522 113.522 116.653 -3.131 RESID 15 (T): HA 4.426 4.426 4.501 -0.075 RESID 15 (T): C 175.371 175.371 175.754 -0.383 RESID 15 (T): CA 60.434 60.434 61.516 -1.082 RESID 15 (T): CB 70.826 70.826 70.083 0.743 RESID 16 (S): N 116.611 116.611 116.077 0.534 RESID 16 (S): HA 3.862 3.862 4.052 -0.190 RESID 16 (S): C 176.742 176.742 176.852 -0.110 RESID 16 (S): CA 62.165 62.165 61.895 0.270 RESID 16 (S): CB 61.908 61.908 62.587 -0.679 RESID 17 (E): N 120.901 120.901 120.788 0.113 RESID 17 (E): HA 3.943 3.943 3.933 0.010 RESID 17 (E): C 178.802 178.802 178.521 0.281 RESID 17 (E): CA 60.081 60.081 59.621 0.460 RESID 17 (E): CB 29.106 29.106 29.293 -0.186 RESID 18 (Q): N 118.523 118.523 117.428 1.095 RESID 18 (Q): HA 3.746 3.746 3.951 -0.205 RESID 18 (Q): C 177.493 177.493 178.571 -1.078 RESID 18 (Q): CA 58.884 58.884 58.251 0.633 RESID 18 (Q): CB 28.058 28.058 28.682 -0.624 RESID 19 (L): N 117.349 117.349 118.912 -1.563 RESID 19 (L): HA 3.532 3.532 3.817 -0.285 RESID 19 (L): C 178.289 178.289 178.363 -0.074 RESID 19 (L): CA 57.719 57.719 56.692 1.027 RESID 19 (L): CB 41.990 41.990 41.838 0.152 RESID 20 (L): N 118.800 118.800 120.636 -1.836 RESID 20 (L): HA 3.872 3.872 3.950 -0.078 RESID 20 (L): C 179.808 179.808 178.494 1.314 RESID 20 (L): CA 58.332 58.332 57.909 0.423 RESID 20 (L): CB 42.004 42.004 41.945 0.059 RESID 21 (E): N 118.036 118.036 118.487 -0.451 RESID 21 (E): HA 4.037 4.037 3.990 0.047 RESID 21 (E): C 175.996 175.996 179.322 -3.326 RESID 21 (E): CA 58.410 58.410 59.342 -0.932 RESID 21 (E): CB 29.813 29.813 29.042 0.771 RESID 22 (L): N 121.854 121.854 119.393 2.461 RESID 22 (L): HA 3.486 3.486 3.931 -0.445 RESID 22 (L): CA 58.255 58.255 57.981 0.274 RESID 22 (L): CB 38.435 38.435 40.959 -2.524 RESID 23 (R): N 116.956 116.956 118.273 -1.317 RESID 23 (R): HA 3.925 3.925 4.050 -0.125 RESID 23 (R): CA 60.148 60.148 59.305 0.843 RESID 23 (R): CB 30.011 30.011 30.136 -0.125 RESID 24 (K): N 121.392 121.392 120.256 1.136 RESID 24 (K): HA 3.981 3.981 4.142 -0.161 RESID 24 (K): CA 59.709 59.709 60.139 -0.430 RESID 24 (K): CB 32.442 32.442 32.291 0.151 RESID 25 (E): N 119.698 119.698 120.356 -0.658 RESID 25 (E): HA 4.240 4.240 4.255 -0.015 RESID 25 (E): C 178.495 178.495 178.599 -0.104 RESID 25 (E): CA 58.763 58.763 58.785 -0.021 RESID 25 (E): CB 28.715 28.715 29.585 -0.870 RESID 26 (F): N 121.062 121.062 118.113 2.949 RESID 26 (F): HA 4.631 4.631 4.422 0.209 RESID 26 (F): C 176.071 176.071 175.921 0.150 RESID 26 (F): CA 59.830 59.830 60.129 -0.299 RESID 26 (F): CB 39.581 39.581 39.294 0.287 RESID 27 (H): N 115.944 115.944 116.270 -0.326 RESID 27 (H): HA 4.034 4.034 4.612 -0.578 RESID 27 (H): CA 58.231 58.231 57.523 0.708 RESID 27 (H): CB 29.096 29.096 30.123 -1.027 RESID 28 (C): N 113.854 113.854 115.034 -1.180 RESID 28 (C): C 175.913 175.913 174.600 1.313 RESID 28 (C): CA 51.047 51.047 58.139 -7.092 RESID 28 (C): CB 49.898 49.898 31.329 18.569 RESID 29 (K): N 121.350 121.350 121.885 -0.535 RESID 29 (K): HA 4.264 4.264 4.390 -0.126 RESID 29 (K): C 172.365 172.365 176.334 -3.969 RESID 29 (K): CA 56.072 56.072 55.204 0.868 RESID 29 (K): CB 35.073 35.073 35.084 -0.011 RESID 30 (K): N 117.744 117.744 122.686 -4.942 RESID 30 (K): HA 3.716 3.716 4.088 -0.372 RESID 30 (K): C 174.932 174.932 175.502 -0.570 RESID 30 (K): CA 55.928 55.928 57.484 -1.556 RESID 30 (K): CB 32.548 32.548 32.680 -0.132 RESID 31 (Y): N 113.437 113.437 115.567 -2.130 RESID 31 (Y): HA 4.500 4.500 4.740 -0.240 RESID 31 (Y): CA 56.394 56.394 56.445 -0.051 RESID 31 (Y): CB 41.161 41.161 39.380 1.781 RESID 32 (L): N 122.416 122.416 123.481 -1.065 RESID 32 (L): HA 4.621 4.621 4.371 0.250 RESID 32 (L): C 177.448 177.448 176.552 0.896 RESID 32 (L): CA 52.785 52.785 54.609 -1.824 RESID 32 (L): CB 44.699 44.699 43.170 1.529 RESID 33 (S): N 119.021 119.021 115.969 3.052 RESID 33 (S): HA 4.495 4.495 4.714 -0.219 RESID 33 (S): C 174.599 174.599 175.639 -1.040 RESID 33 (S): CA 56.591 56.591 57.288 -0.697 RESID 33 (S): CB 64.944 64.944 64.862 0.082 RESID 34 (L): N 121.555 121.555 123.447 -1.892 RESID 34 (L): HA 3.906 3.906 4.179 -0.273 RESID 34 (L): C 179.869 179.869 178.587 1.282 RESID 34 (L): CA 58.918 58.918 58.304 0.614 RESID 34 (L): CB 41.385 41.385 40.294 1.091 RESID 35 (T): N 113.629 113.629 114.784 -1.155 RESID 35 (T): HA 3.861 3.861 3.992 -0.131 RESID 35 (T): C 176.846 176.846 176.380 0.466 RESID 35 (T): CA 65.790 65.790 66.110 -0.320 RESID 35 (T): CB 68.421 68.421 68.022 0.399 RESID 36 (E): N 122.918 122.918 121.838 1.080 RESID 36 (E): HA 3.911 3.911 4.031 -0.120 RESID 36 (E): C 178.858 178.858 179.043 -0.185 RESID 36 (E): CA 58.847 58.847 59.777 -0.930 RESID 36 (E): CB 30.538 30.538 28.815 1.723 RESID 37 (R): N 119.042 119.042 118.489 0.553 RESID 37 (R): HA 3.684 3.684 4.072 -0.388 RESID 37 (R): C 177.748 177.748 178.783 -1.035 RESID 37 (R): CA 60.036 60.036 59.029 1.007 RESID 37 (R): CB 30.812 30.812 30.288 0.524 RESID 38 (S): N 113.447 113.447 115.182 -1.735 RESID 38 (S): HA 4.004 4.004 4.297 -0.293 RESID 38 (S): C 176.517 176.517 176.533 -0.016 RESID 38 (S): CA 61.804 61.804 61.677 0.127 RESID 38 (S): CB 62.810 62.810 62.858 -0.047 RESID 39 (Q): N 121.739 121.739 120.914 0.825 RESID 39 (Q): HA 4.047 4.047 4.063 -0.016 RESID 39 (Q): C 178.889 178.889 178.547 0.342 RESID 39 (Q): CA 59.090 59.090 59.242 -0.152 RESID 39 (Q): CB 28.315 28.315 28.768 -0.453 RESID 40 (I): N 121.471 121.471 115.934 5.537 RESID 40 (I): HA 3.837 3.837 3.975 -0.139 RESID 40 (I): C 176.844 176.844 176.578 0.266 RESID 40 (I): CA 64.398 64.398 61.171 3.227 RESID 40 (I): CB 38.175 38.175 36.182 1.992 RESID 41 (A): N 121.897 121.897 122.462 -0.565 RESID 41 (A): HA 3.594 3.594 4.193 -0.599 RESID 41 (A): C 179.238 179.238 178.625 0.613 RESID 41 (A): CA 55.926 55.926 54.319 1.607 RESID 41 (A): CB 17.584 17.584 19.491 -1.907 RESID 42 (H): N 114.139 114.139 121.120 -6.981 RESID 42 (H): HA 4.323 4.323 4.254 0.069 RESID 42 (H): C 178.003 178.003 178.048 -0.045 RESID 42 (H): CA 58.745 58.745 59.592 -0.847 RESID 42 (H): CB 28.762 28.762 29.892 -1.130 RESID 43 (A): N 121.931 121.931 121.948 -0.017 RESID 43 (A): HA 3.992 3.992 4.050 -0.058 RESID 43 (A): C 179.235 179.235 178.224 1.011 RESID 43 (A): CA 54.911 54.911 54.472 0.439 RESID 43 (A): CB 18.403 18.403 18.528 -0.125 RESID 44 (L): N 114.067 114.067 116.576 -2.509 RESID 44 (L): HA 4.239 4.239 4.534 -0.295 RESID 44 (L): C 175.891 175.891 176.559 -0.668 RESID 44 (L): CA 54.236 54.236 53.562 0.674 RESID 44 (L): CB 42.580 42.580 42.695 -0.115 RESID 45 (K): N 116.940 116.940 116.327 0.613 RESID 45 (K): HA 3.877 3.877 3.882 -0.005 RESID 45 (K): C 175.207 175.207 175.858 -0.651 RESID 45 (K): CA 57.254 57.254 57.374 -0.120 RESID 45 (K): CB 28.397 28.397 31.484 -3.087 RESID 46 (L): N 119.505 119.505 119.616 -0.111 RESID 46 (L): HA 4.707 4.707 4.358 0.349 RESID 46 (L): C 175.958 175.958 176.547 -0.589 RESID 46 (L): CA 52.339 52.339 54.571 -2.232 RESID 46 (L): CB 47.312 47.312 43.065 4.247 RESID 47 (S): N 114.844 114.844 115.084 -0.240 RESID 47 (S): HA 4.641 4.641 4.584 0.057 RESID 47 (S): C 175.899 175.899 176.072 -0.173 RESID 47 (S): CA 56.675 56.675 58.223 -1.548 RESID 47 (S): CB 64.911 64.911 64.195 0.716 RESID 48 (E): N 122.920 122.920 123.429 -0.509 RESID 48 (E): HA 3.595 3.595 4.003 -0.408 RESID 48 (E): C 178.430 178.430 178.781 -0.351 RESID 48 (E): CA 61.115 61.115 60.322 0.793 RESID 48 (E): CB 29.010 29.010 29.379 -0.369 RESID 49 (V): N 118.053 118.053 119.279 -1.226 RESID 49 (V): HA 3.690 3.690 3.801 -0.111 RESID 49 (V): C 177.001 177.001 178.409 -1.408 RESID 49 (V): CA 65.753 65.753 66.270 -0.517 RESID 49 (V): CB 31.809 31.809 31.208 0.601 RESID 50 (Q): N 119.121 119.121 118.202 0.919 RESID 50 (Q): HA 4.074 4.074 4.211 -0.137 RESID 50 (Q): C 179.480 179.480 179.033 0.447 RESID 50 (Q): CA 59.254 59.254 58.538 0.716 RESID 50 (Q): CB 29.657 29.657 28.134 1.522 RESID 51 (V): N 118.983 118.983 120.364 -1.381 RESID 51 (V): HA 3.644 3.644 4.024 -0.380 RESID 51 (V): C 176.652 176.652 177.889 -1.237 RESID 51 (V): CA 67.421 67.421 67.480 -0.059 RESID 51 (V): CB 32.160 32.160 31.384 0.776 RESID 52 (K): N 120.962 120.962 121.034 -0.072 RESID 52 (K): HA 4.167 4.167 4.143 0.024 RESID 52 (K): C 179.592 179.592 179.409 0.183 RESID 52 (K): CA 59.948 59.948 59.821 0.127 RESID 52 (K): CB 33.291 33.291 32.145 1.146 RESID 53 (I): N 120.085 120.085 119.638 0.447 RESID 53 (I): HA 3.735 3.735 3.857 -0.122 RESID 53 (I): C 177.452 177.452 177.749 -0.297 RESID 53 (I): CA 64.226 64.226 64.910 -0.684 RESID 53 (I): CB 38.026 38.026 37.821 0.205 RESID 54 (W): N 122.169 122.169 123.000 -0.831 RESID 54 (W): HA 3.987 3.987 4.062 -0.075 RESID 54 (W): C 179.143 179.143 178.033 1.110 RESID 54 (W): CA 63.592 63.592 61.917 1.675 RESID 54 (W): CB 28.940 28.940 29.375 -0.435 RESID 55 (F): N 118.530 118.530 117.395 1.135 RESID 55 (F): HA 3.654 3.654 4.232 -0.578 RESID 55 (F): C 177.833 177.833 177.966 -0.133 RESID 55 (F): CA 63.202 63.202 62.912 0.290 RESID 55 (F): CB 39.539 39.539 39.087 0.452 RESID 56 (Q): N 118.313 118.313 118.894 -0.581 RESID 56 (Q): HA 3.889 3.889 3.987 -0.098 RESID 56 (Q): C 179.052 179.052 177.996 1.056 RESID 56 (Q): CA 59.485 59.485 59.259 0.226 RESID 56 (Q): CB 28.569 28.569 28.289 0.280 RESID 57 (N): N 119.607 119.607 119.300 0.307 RESID 57 (N): HA 4.281 4.281 4.368 -0.087 RESID 57 (N): C 177.385 177.385 177.615 -0.230 RESID 57 (N): CA 55.392 55.392 56.562 -1.169 RESID 57 (N): CB 37.833 37.833 38.386 -0.553 RESID 58 (E): N 124.516 124.516 120.595 3.921 RESID 58 (E): HA 3.361 3.361 3.840 -0.479 RESID 58 (E): C 179.522 179.522 178.373 1.149 RESID 58 (E): CA 58.287 58.287 58.972 -0.685 RESID 58 (E): CB 27.532 27.532 28.920 -1.388 RESID 59 (R): N 118.692 118.692 119.639 -0.947 RESID 59 (R): HA 4.140 4.140 4.470 -0.330 RESID 59 (R): C 178.813 178.813 178.692 0.121 RESID 59 (R): CA 60.913 60.913 59.454 1.459 RESID 59 (R): CB 31.691 31.691 29.922 1.769 RESID 60 (A): N 120.662 120.662 122.696 -2.034 RESID 60 (A): HA 4.083 4.083 4.143 -0.060 RESID 60 (A): C 179.753 179.753 179.235 0.518 RESID 60 (A): CA 54.800 54.800 54.981 -0.181 RESID 60 (A): CB 17.898 17.898 18.384 -0.486 RESID 61 (K): N 118.620 118.620 118.508 0.112 RESID 61 (K): HA 3.841 3.841 3.981 -0.140 RESID 61 (K): C 177.994 177.994 178.629 -0.635 RESID 61 (K): CA 58.772 58.772 58.464 0.308 RESID 61 (K): CB 32.495 32.495 31.837 0.658 RESID 62 (W): N 120.517 120.517 120.878 -0.361 RESID 62 (W): HA 4.327 4.327 4.563 -0.236 RESID 62 (W): C 177.118 177.118 178.379 -1.261 RESID 62 (W): CA 59.336 59.336 59.766 -0.430 RESID 62 (W): CB 29.119 29.119 30.689 -1.570 RESID 63 (K): N 119.074 119.074 120.575 -1.501 RESID 63 (K): HA 3.795 3.795 4.085 -0.290 RESID 63 (K): C 177.429 177.429 179.258 -1.829 RESID 63 (K): CA 58.089 58.089 60.043 -1.954 RESID 63 (K): CB 32.745 32.745 32.230 0.515 RESID 64 (R): N 118.825 118.825 117.242 1.583 RESID 64 (R): HA 4.084 4.084 4.088 -0.004 RESID 64 (R): C 177.231 177.231 177.957 -0.726 RESID 64 (R): CA 57.470 57.470 58.295 -0.826 RESID 64 (R): CB 30.278 30.278 29.880 0.398 RESID 65 (I): N 120.523 120.523 118.451 2.072 RESID 65 (I): HA 3.873 3.873 3.778 0.095 RESID 65 (I): C 177.198 177.198 176.392 0.806 RESID 65 (I): CA 62.392 62.392 62.120 0.272 RESID 65 (I): CB 38.398 38.398 37.394 1.004 RESID 66 (K): N 123.201 123.201 121.325 1.876 RESID 66 (K): HA 4.073 4.073 4.160 -0.087 RESID 66 (K): C 176.387 176.387 176.517 -0.130 RESID 66 (K): CA 56.625 56.625 56.098 0.527 RESID 66 (K): CB 32.364 32.364 30.061 2.303 RESID 67 (A): N 123.500 123.500 125.577 -2.077 RESID 67 (A): HA 4.202 4.202 4.142 0.060 RESID 67 (A): C 177.870 177.870 178.037 -0.167 RESID 67 (A): CA 52.583 52.583 54.047 -1.464 RESID 67 (A): CB 19.086 19.086 19.337 -0.251 RESID 68 (G): N 107.120 107.120 104.041 3.079 RESID 68 (G): C 173.688 173.688 174.171 -0.483 RESID 68 (G): CA 45.348 45.348 45.135 0.213 RESID 69 (N): N 118.671 118.671 117.292 1.379 RESID 69 (N): HA 4.683 4.683 4.842 -0.159 RESID 69 (N): C 174.792 174.792 176.430 -1.638 RESID 69 (N): CA 53.009 53.009 53.362 -0.353 RESID 69 (N): CB 39.064 39.064 38.962 0.101 RESID 70 (V): N 119.480 119.480 119.359 0.121 RESID 70 (V): HA 4.130 4.130 3.968 0.162 RESID 70 (V): C 175.126 175.126 175.680 -0.554 RESID 70 (V): CA 62.091 62.091 63.984 -1.893 RESID 70 (V): CB 32.863 32.863 32.028 0.835 N HA C CA CB H RESID 4 (G): 1.799 ----- -0.483 -0.424 ----- ----- RESID 5 (G): -1.813 ----- -0.593 0.138 ----- ----- RESID 6 (K): -5.751 -0.248 1.194 0.592 0.715 ----- RESID 7 (S): 1.712 -0.174 0.514 0.636 -0.103 ----- RESID 8 (R): -1.132 -0.058 0.148 -0.259 0.203 ----- RESID 9 (R): -1.914 -0.128 0.238 0.889 -0.316 ----- RESID 10 (R): 1.915 0.247 0.719 -0.520 0.965 ----- RESID 11 (R): 0.837 0.083 0.132 -0.862 1.100 ----- RESID 12 (T): -5.457 -0.286 0.058 -0.564 0.681 ----- RESID 13 (A): 5.889 0.047 0.048 -0.469 1.849 ----- RESID 14 (F): 0.076 0.050 -0.781 -0.234 0.660 ----- RESID 15 (T): -3.131 -0.075 -0.383 -1.082 0.743 ----- RESID 16 (S): 0.534 -0.190 -0.110 0.270 -0.679 ----- RESID 17 (E): 0.113 0.010 0.281 0.460 -0.186 ----- RESID 18 (Q): 1.095 -0.205 -1.078 0.633 -0.624 ----- RESID 19 (L): -1.563 -0.285 -0.074 1.027 0.152 ----- RESID 20 (L): -1.836 -0.078 1.314 0.423 0.059 ----- RESID 21 (E): -0.451 0.047 -3.326 -0.932 0.771 ----- RESID 22 (L): 2.461 -0.445 ----- 0.274 -2.524 ----- RESID 23 (R): -1.317 -0.125 ----- 0.843 -0.125 ----- RESID 24 (K): 1.136 -0.161 ----- -0.430 0.151 ----- RESID 25 (E): -0.658 -0.015 -0.104 -0.021 -0.870 ----- RESID 26 (F): 2.949 0.209 0.150 -0.299 0.287 ----- RESID 27 (H): -0.326 -0.578 ----- 0.708 -1.027 ----- RESID 28 (C): -1.180 ----- 1.313 -7.092 18.569 ----- RESID 29 (K): -0.535 -0.126 -3.969 0.868 -0.011 ----- RESID 30 (K): -4.942 -0.372 -0.570 -1.556 -0.132 ----- RESID 31 (Y): -2.130 -0.240 ----- -0.051 1.781 ----- RESID 32 (L): -1.065 0.250 0.896 -1.824 1.529 ----- RESID 33 (S): 3.052 -0.219 -1.040 -0.697 0.082 ----- RESID 34 (L): -1.892 -0.273 1.282 0.614 1.091 ----- RESID 35 (T): -1.155 -0.131 0.466 -0.320 0.399 ----- RESID 36 (E): 1.080 -0.120 -0.185 -0.930 1.723 ----- RESID 37 (R): 0.553 -0.388 -1.035 1.007 0.524 ----- RESID 38 (S): -1.735 -0.293 -0.016 0.127 -0.047 ----- RESID 39 (Q): 0.825 -0.016 0.342 -0.152 -0.453 ----- RESID 40 (I): 5.537 -0.139 0.266 3.227 1.992 ----- RESID 41 (A): -0.565 -0.599 0.613 1.607 -1.907 ----- RESID 42 (H): -6.981 0.069 -0.045 -0.847 -1.130 ----- RESID 43 (A): -0.017 -0.058 1.011 0.439 -0.125 ----- RESID 44 (L): -2.509 -0.295 -0.668 0.674 -0.115 ----- RESID 45 (K): 0.613 -0.005 -0.651 -0.120 -3.087 ----- RESID 46 (L): -0.111 0.349 -0.589 -2.232 4.247 ----- RESID 47 (S): -0.240 0.057 -0.173 -1.548 0.716 ----- RESID 48 (E): -0.509 -0.408 -0.351 0.793 -0.369 ----- RESID 49 (V): -1.226 -0.111 -1.408 -0.517 0.601 ----- RESID 50 (Q): 0.919 -0.137 0.447 0.716 1.522 ----- RESID 51 (V): -1.381 -0.380 -1.237 -0.059 0.776 ----- RESID 52 (K): -0.072 0.024 0.183 0.127 1.146 ----- RESID 53 (I): 0.447 -0.122 -0.297 -0.684 0.205 ----- RESID 54 (W): -0.831 -0.075 1.110 1.675 -0.435 ----- RESID 55 (F): 1.135 -0.578 -0.133 0.290 0.452 ----- RESID 56 (Q): -0.581 -0.098 1.056 0.226 0.280 ----- RESID 57 (N): 0.307 -0.087 -0.230 -1.169 -0.553 ----- RESID 58 (E): 3.921 -0.479 1.149 -0.685 -1.388 ----- RESID 59 (R): -0.947 -0.330 0.121 1.459 1.769 ----- RESID 60 (A): -2.034 -0.060 0.518 -0.181 -0.486 ----- RESID 61 (K): 0.112 -0.140 -0.635 0.308 0.658 ----- RESID 62 (W): -0.361 -0.236 -1.261 -0.430 -1.570 ----- RESID 63 (K): -1.501 -0.290 -1.829 -1.954 0.515 ----- RESID 64 (R): 1.583 -0.004 -0.726 -0.826 0.398 ----- RESID 65 (I): 2.072 0.095 0.806 0.272 1.004 ----- RESID 66 (K): 1.876 -0.087 -0.130 0.527 2.303 ----- RESID 67 (A): -2.077 0.060 -0.167 -1.464 -0.251 ----- RESID 68 (G): 3.079 ----- -0.483 0.213 ----- ----- RESID 69 (N): 1.379 -0.159 -1.638 -0.353 0.101 ----- RESID 70 (V): 0.121 0.162 -0.554 -1.893 0.835 ----- DATA CS_STAT_INFO N RMS: 2.271 ppm Count: 67 Average Difference: 0.191 +/- 2.280 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 66 Average Difference: 0.131 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.984 ppm Count: 63 Average Difference: 0.165 +/- 0.978 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 68 Average Difference: 0.168 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 2.575 ppm Count: 65 Average Difference: -0.532 +/- 2.539 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.365 4.365 4.536 -0.171 RESID 3 (P): C 177.410 177.410 176.385 1.025 RESID 3 (P): CA 63.261 63.261 62.399 0.862 RESID 3 (P): CB 31.782 31.782 32.658 -0.876 RESID 4 (G): N 109.481 109.481 105.085 4.396 RESID 4 (G): C 173.688 173.688 174.411 -0.723 RESID 4 (G): CA 45.075 45.075 44.789 0.286 RESID 5 (G): N 108.665 108.665 108.112 0.553 RESID 5 (G): C 174.231 174.231 174.529 -0.298 RESID 5 (G): CA 45.382 45.382 44.180 1.202 RESID 6 (K): N 120.860 120.860 118.101 2.759 RESID 6 (K): HA 4.256 4.256 4.067 0.189 RESID 6 (K): C 176.715 176.715 175.225 1.490 RESID 6 (K): CA 56.292 56.292 57.262 -0.970 RESID 6 (K): CB 32.806 32.806 30.319 2.487 RESID 7 (S): N 116.762 116.762 112.572 4.190 RESID 7 (S): HA 4.344 4.344 4.657 -0.313 RESID 7 (S): C 174.437 174.437 173.713 0.724 RESID 7 (S): CA 58.373 58.373 57.393 0.980 RESID 7 (S): CB 63.557 63.557 65.565 -2.008 RESID 8 (R): N 123.315 123.315 120.738 2.577 RESID 8 (R): HA 4.263 4.263 4.603 -0.340 RESID 8 (R): C 176.017 176.017 176.003 0.014 RESID 8 (R): CA 55.951 55.951 55.631 0.320 RESID 8 (R): CB 30.533 30.533 31.843 -1.310 RESID 9 (R): N 122.423 122.423 121.861 0.562 RESID 9 (R): HA 4.228 4.228 4.451 -0.223 RESID 9 (R): C 176.001 176.001 175.619 0.382 RESID 9 (R): CA 55.936 55.936 55.678 0.258 RESID 9 (R): CB 30.625 30.625 30.577 0.048 RESID 10 (R): N 123.297 123.297 123.332 -0.035 RESID 10 (R): HA 4.249 4.249 3.890 0.359 RESID 10 (R): C 176.008 176.008 175.279 0.729 RESID 10 (R): CA 55.866 55.866 56.979 -1.113 RESID 10 (R): CB 30.716 30.716 29.820 0.896 RESID 11 (R): N 123.308 123.308 122.753 0.555 RESID 11 (R): HA 4.312 4.312 4.683 -0.371 RESID 11 (R): C 176.115 176.115 174.803 1.312 RESID 11 (R): CA 56.079 56.079 55.569 0.510 RESID 11 (R): CB 30.783 30.783 29.268 1.515 RESID 12 (T): N 116.294 116.294 115.308 0.986 RESID 12 (T): HA 4.193 4.193 4.524 -0.331 RESID 12 (T): C 173.498 173.498 173.625 -0.127 RESID 12 (T): CA 61.491 61.491 61.084 0.407 RESID 12 (T): CB 69.706 69.706 71.279 -1.573 RESID 13 (A): N 127.117 127.117 125.723 1.394 RESID 13 (A): HA 4.221 4.221 4.496 -0.275 RESID 13 (A): C 176.874 176.874 176.889 -0.015 RESID 13 (A): CA 52.023 52.023 52.418 -0.395 RESID 13 (A): CB 19.632 19.632 18.044 1.588 RESID 14 (F): N 118.798 118.798 121.713 -2.915 RESID 14 (F): HA 4.892 4.892 5.118 -0.226 RESID 14 (F): C 176.653 176.653 176.109 0.544 RESID 14 (F): CA 56.134 56.134 55.044 1.090 RESID 14 (F): CB 40.512 40.512 41.412 -0.900 RESID 15 (T): N 113.522 113.522 116.789 -3.267 RESID 15 (T): HA 4.426 4.426 4.495 -0.069 RESID 15 (T): C 175.371 175.371 175.963 -0.592 RESID 15 (T): CA 60.434 60.434 60.981 -0.547 RESID 15 (T): CB 70.826 70.826 70.154 0.672 RESID 16 (S): N 116.611 116.611 116.107 0.504 RESID 16 (S): HA 3.862 3.862 4.153 -0.291 RESID 16 (S): C 176.742 176.742 175.611 1.131 RESID 16 (S): CA 62.165 62.165 61.839 0.327 RESID 16 (S): CB 61.908 61.908 62.789 -0.881 RESID 17 (E): N 120.901 120.901 119.646 1.255 RESID 17 (E): HA 3.943 3.943 4.116 -0.173 RESID 17 (E): C 178.802 178.802 178.960 -0.158 RESID 17 (E): CA 60.081 60.081 58.909 1.172 RESID 17 (E): CB 29.106 29.106 29.665 -0.559 RESID 18 (Q): N 118.523 118.523 118.627 -0.104 RESID 18 (Q): HA 3.746 3.746 4.086 -0.340 RESID 18 (Q): C 177.493 177.493 178.641 -1.148 RESID 18 (Q): CA 58.884 58.884 58.154 0.730 RESID 18 (Q): CB 28.058 28.058 28.835 -0.777 RESID 19 (L): N 117.349 117.349 118.374 -1.025 RESID 19 (L): HA 3.532 3.532 3.803 -0.271 RESID 19 (L): C 178.289 178.289 177.586 0.703 RESID 19 (L): CA 57.719 57.719 55.850 1.869 RESID 19 (L): CB 41.990 41.990 41.635 0.355 RESID 20 (L): N 118.800 118.800 119.496 -0.696 RESID 20 (L): HA 3.872 3.872 4.200 -0.328 RESID 20 (L): C 179.808 179.808 179.146 0.662 RESID 20 (L): CA 58.332 58.332 57.382 0.950 RESID 20 (L): CB 42.004 42.004 41.751 0.253 RESID 21 (E): N 118.036 118.036 120.851 -2.815 RESID 21 (E): HA 4.037 4.037 4.074 -0.037 RESID 21 (E): C 175.996 175.996 179.154 -3.158 RESID 21 (E): CA 58.410 58.410 58.970 -0.560 RESID 21 (E): CB 29.813 29.813 28.751 1.062 RESID 22 (L): N 121.854 121.854 120.352 1.502 RESID 22 (L): HA 3.486 3.486 3.986 -0.500 RESID 22 (L): CA 58.255 58.255 57.634 0.621 RESID 22 (L): CB 38.435 38.435 41.390 -2.955 RESID 23 (R): N 116.956 116.956 116.432 0.524 RESID 23 (R): HA 3.925 3.925 4.245 -0.320 RESID 23 (R): CA 60.148 60.148 57.635 2.513 RESID 23 (R): CB 30.011 30.011 30.074 -0.063 RESID 24 (K): N 121.392 121.392 119.581 1.811 RESID 24 (K): HA 3.981 3.981 4.145 -0.164 RESID 24 (K): CA 59.709 59.709 58.182 1.527 RESID 24 (K): CB 32.442 32.442 32.564 -0.122 RESID 25 (E): N 119.698 119.698 119.571 0.127 RESID 25 (E): HA 4.240 4.240 4.077 0.163 RESID 25 (E): C 178.495 178.495 178.920 -0.425 RESID 25 (E): CA 58.763 58.763 58.632 0.131 RESID 25 (E): CB 28.715 28.715 29.107 -0.392 RESID 26 (F): N 121.062 121.062 119.785 1.277 RESID 26 (F): HA 4.631 4.631 4.154 0.477 RESID 26 (F): C 176.071 176.071 176.562 -0.491 RESID 26 (F): CA 59.830 59.830 60.925 -1.095 RESID 26 (F): CB 39.581 39.581 39.133 0.448 RESID 27 (H): N 115.944 115.944 113.313 2.631 RESID 27 (H): HA 4.034 4.034 4.500 -0.466 RESID 27 (H): CA 58.231 58.231 55.890 2.341 RESID 27 (H): CB 29.096 29.096 28.982 0.114 RESID 28 (C): N 113.854 113.854 115.863 -2.009 RESID 28 (C): C 175.913 175.913 175.113 0.800 RESID 28 (C): CA 51.047 51.047 58.413 -7.366 RESID 28 (C): CB 49.898 49.898 30.385 19.513 RESID 29 (K): N 121.350 121.350 124.570 -3.220 RESID 29 (K): HA 4.264 4.264 4.171 0.093 RESID 29 (K): C 172.365 172.365 175.854 -3.489 RESID 29 (K): CA 56.072 56.072 57.684 -1.612 RESID 29 (K): CB 35.073 35.073 33.623 1.450 RESID 30 (K): N 117.744 117.744 122.157 -4.413 RESID 30 (K): HA 3.716 3.716 4.127 -0.411 RESID 30 (K): C 174.932 174.932 175.672 -0.740 RESID 30 (K): CA 55.928 55.928 57.041 -1.113 RESID 30 (K): CB 32.548 32.548 32.437 0.111 RESID 31 (Y): N 113.437 113.437 117.068 -3.631 RESID 31 (Y): HA 4.500 4.500 4.646 -0.146 RESID 31 (Y): CA 56.394 56.394 56.539 -0.145 RESID 31 (Y): CB 41.161 41.161 41.425 -0.264 RESID 32 (L): N 122.416 122.416 124.240 -1.824 RESID 32 (L): HA 4.621 4.621 4.311 0.310 RESID 32 (L): C 177.448 177.448 176.864 0.584 RESID 32 (L): CA 52.785 52.785 54.638 -1.853 RESID 32 (L): CB 44.699 44.699 41.965 2.734 RESID 33 (S): N 119.021 119.021 119.286 -0.265 RESID 33 (S): HA 4.495 4.495 4.473 0.022 RESID 33 (S): C 174.599 174.599 175.914 -1.315 RESID 33 (S): CA 56.591 56.591 57.671 -1.080 RESID 33 (S): CB 64.944 64.944 64.134 0.810 RESID 34 (L): N 121.555 121.555 122.887 -1.332 RESID 34 (L): HA 3.906 3.906 4.106 -0.200 RESID 34 (L): C 179.869 179.869 178.417 1.452 RESID 34 (L): CA 58.918 58.918 58.240 0.678 RESID 34 (L): CB 41.385 41.385 40.355 1.030 RESID 35 (T): N 113.629 113.629 113.474 0.155 RESID 35 (T): HA 3.861 3.861 4.136 -0.275 RESID 35 (T): C 176.846 176.846 176.666 0.180 RESID 35 (T): CA 65.790 65.790 65.525 0.265 RESID 35 (T): CB 68.421 68.421 68.279 0.142 RESID 36 (E): N 122.918 122.918 121.715 1.203 RESID 36 (E): HA 3.911 3.911 3.971 -0.060 RESID 36 (E): C 178.858 178.858 178.889 -0.031 RESID 36 (E): CA 58.847 58.847 59.653 -0.806 RESID 36 (E): CB 30.538 30.538 28.656 1.882 RESID 37 (R): N 119.042 119.042 118.331 0.711 RESID 37 (R): HA 3.684 3.684 3.921 -0.237 RESID 37 (R): C 177.748 177.748 178.025 -0.277 RESID 37 (R): CA 60.036 60.036 59.063 0.973 RESID 37 (R): CB 30.812 30.812 30.149 0.663 RESID 38 (S): N 113.447 113.447 114.357 -0.910 RESID 38 (S): HA 4.004 4.004 4.313 -0.309 RESID 38 (S): C 176.517 176.517 176.220 0.297 RESID 38 (S): CA 61.804 61.804 60.844 0.960 RESID 38 (S): CB 62.810 62.810 63.294 -0.484 RESID 39 (Q): N 121.739 121.739 122.560 -0.821 RESID 39 (Q): HA 4.047 4.047 3.973 0.074 RESID 39 (Q): C 178.889 178.889 178.280 0.609 RESID 39 (Q): CA 59.090 59.090 59.514 -0.424 RESID 39 (Q): CB 28.315 28.315 28.826 -0.511 RESID 40 (I): N 121.471 121.471 115.280 6.191 RESID 40 (I): HA 3.837 3.837 4.009 -0.172 RESID 40 (I): C 176.844 176.844 177.202 -0.358 RESID 40 (I): CA 64.398 64.398 61.536 2.862 RESID 40 (I): CB 38.175 38.175 36.120 2.055 RESID 41 (A): N 121.897 121.897 123.180 -1.283 RESID 41 (A): HA 3.594 3.594 4.143 -0.549 RESID 41 (A): C 179.238 179.238 178.956 0.282 RESID 41 (A): CA 55.926 55.926 54.529 1.397 RESID 41 (A): CB 17.584 17.584 19.079 -1.495 RESID 42 (H): N 114.139 114.139 120.641 -6.502 RESID 42 (H): HA 4.323 4.323 4.204 0.119 RESID 42 (H): C 178.003 178.003 178.243 -0.240 RESID 42 (H): CA 58.745 58.745 60.157 -1.412 RESID 42 (H): CB 28.762 28.762 29.967 -1.205 RESID 43 (A): N 121.931 121.931 122.486 -0.555 RESID 43 (A): HA 3.992 3.992 4.168 -0.176 RESID 43 (A): C 179.235 179.235 178.237 0.998 RESID 43 (A): CA 54.911 54.911 54.863 0.048 RESID 43 (A): CB 18.403 18.403 18.651 -0.248 RESID 44 (L): N 114.067 114.067 114.165 -0.098 RESID 44 (L): HA 4.239 4.239 4.488 -0.249 RESID 44 (L): C 175.891 175.891 176.207 -0.316 RESID 44 (L): CA 54.236 54.236 53.533 0.703 RESID 44 (L): CB 42.580 42.580 42.378 0.202 RESID 45 (K): N 116.940 116.940 115.333 1.607 RESID 45 (K): HA 3.877 3.877 3.792 0.085 RESID 45 (K): C 175.207 175.207 176.151 -0.944 RESID 45 (K): CA 57.254 57.254 57.183 0.071 RESID 45 (K): CB 28.397 28.397 30.413 -2.015 RESID 46 (L): N 119.505 119.505 118.841 0.664 RESID 46 (L): HA 4.707 4.707 4.275 0.432 RESID 46 (L): C 175.958 175.958 176.753 -0.795 RESID 46 (L): CA 52.339 52.339 54.239 -1.900 RESID 46 (L): CB 47.312 47.312 42.736 4.576 RESID 47 (S): N 114.844 114.844 114.582 0.262 RESID 47 (S): HA 4.641 4.641 4.454 0.187 RESID 47 (S): C 175.899 175.899 175.848 0.051 RESID 47 (S): CA 56.675 56.675 57.688 -1.013 RESID 47 (S): CB 64.911 64.911 64.469 0.443 RESID 48 (E): N 122.920 122.920 123.711 -0.791 RESID 48 (E): HA 3.595 3.595 4.185 -0.590 RESID 48 (E): C 178.430 178.430 178.955 -0.525 RESID 48 (E): CA 61.115 61.115 59.992 1.123 RESID 48 (E): CB 29.010 29.010 29.614 -0.604 RESID 49 (V): N 118.053 118.053 119.178 -1.125 RESID 49 (V): HA 3.690 3.690 3.724 -0.034 RESID 49 (V): C 177.001 177.001 178.274 -1.273 RESID 49 (V): CA 65.753 65.753 66.128 -0.375 RESID 49 (V): CB 31.809 31.809 31.227 0.582 RESID 50 (Q): N 119.121 119.121 118.775 0.346 RESID 50 (Q): HA 4.074 4.074 4.256 -0.182 RESID 50 (Q): C 179.480 179.480 179.173 0.307 RESID 50 (Q): CA 59.254 59.254 58.959 0.295 RESID 50 (Q): CB 29.657 29.657 28.211 1.446 RESID 51 (V): N 118.983 118.983 119.597 -0.614 RESID 51 (V): HA 3.644 3.644 4.098 -0.454 RESID 51 (V): C 176.652 176.652 178.115 -1.463 RESID 51 (V): CA 67.421 67.421 66.721 0.701 RESID 51 (V): CB 32.160 32.160 30.913 1.247 RESID 52 (K): N 120.962 120.962 121.310 -0.348 RESID 52 (K): HA 4.167 4.167 4.114 0.053 RESID 52 (K): C 179.592 179.592 179.228 0.364 RESID 52 (K): CA 59.948 59.948 59.993 -0.045 RESID 52 (K): CB 33.291 33.291 32.116 1.175 RESID 53 (I): N 120.085 120.085 120.016 0.069 RESID 53 (I): HA 3.735 3.735 3.779 -0.044 RESID 53 (I): C 177.452 177.452 178.071 -0.619 RESID 53 (I): CA 64.226 64.226 65.060 -0.834 RESID 53 (I): CB 38.026 38.026 37.785 0.241 RESID 54 (W): N 122.169 122.169 122.458 -0.289 RESID 54 (W): HA 3.987 3.987 4.085 -0.098 RESID 54 (W): C 179.143 179.143 178.084 1.059 RESID 54 (W): CA 63.592 63.592 62.095 1.497 RESID 54 (W): CB 28.940 28.940 29.400 -0.460 RESID 55 (F): N 118.530 118.530 117.840 0.690 RESID 55 (F): HA 3.654 3.654 4.221 -0.567 RESID 55 (F): C 177.833 177.833 178.238 -0.405 RESID 55 (F): CA 63.202 63.202 63.003 0.199 RESID 55 (F): CB 39.539 39.539 39.022 0.517 RESID 56 (Q): N 118.313 118.313 119.073 -0.760 RESID 56 (Q): HA 3.889 3.889 3.996 -0.107 RESID 56 (Q): C 179.052 179.052 178.312 0.740 RESID 56 (Q): CA 59.485 59.485 59.056 0.430 RESID 56 (Q): CB 28.569 28.569 28.138 0.431 RESID 57 (N): N 119.607 119.607 118.979 0.628 RESID 57 (N): HA 4.281 4.281 4.328 -0.047 RESID 57 (N): C 177.385 177.385 177.762 -0.377 RESID 57 (N): CA 55.392 55.392 56.384 -0.992 RESID 57 (N): CB 37.833 37.833 38.343 -0.510 RESID 58 (E): N 124.516 124.516 120.472 4.044 RESID 58 (E): HA 3.361 3.361 3.888 -0.527 RESID 58 (E): C 179.522 179.522 178.533 0.989 RESID 58 (E): CA 58.287 58.287 58.611 -0.324 RESID 58 (E): CB 27.532 27.532 28.997 -1.465 RESID 59 (R): N 118.692 118.692 120.196 -1.504 RESID 59 (R): HA 4.140 4.140 4.264 -0.124 RESID 59 (R): C 178.813 178.813 178.731 0.082 RESID 59 (R): CA 60.913 60.913 59.912 1.001 RESID 59 (R): CB 31.691 31.691 30.294 1.397 RESID 60 (A): N 120.662 120.662 120.975 -0.313 RESID 60 (A): HA 4.083 4.083 4.111 -0.028 RESID 60 (A): C 179.753 179.753 179.042 0.711 RESID 60 (A): CA 54.800 54.800 55.359 -0.560 RESID 60 (A): CB 17.898 17.898 18.252 -0.354 RESID 61 (K): N 118.620 118.620 118.715 -0.095 RESID 61 (K): HA 3.841 3.841 3.964 -0.123 RESID 61 (K): C 177.994 177.994 178.711 -0.717 RESID 61 (K): CA 58.772 58.772 58.875 -0.103 RESID 61 (K): CB 32.495 32.495 32.041 0.454 RESID 62 (W): N 120.517 120.517 121.583 -1.066 RESID 62 (W): HA 4.327 4.327 4.361 -0.034 RESID 62 (W): C 177.118 177.118 178.911 -1.793 RESID 62 (W): CA 59.336 59.336 60.609 -1.273 RESID 62 (W): CB 29.119 29.119 29.994 -0.875 RESID 63 (K): N 119.074 119.074 119.229 -0.155 RESID 63 (K): HA 3.795 3.795 4.037 -0.242 RESID 63 (K): C 177.429 177.429 179.063 -1.634 RESID 63 (K): CA 58.089 58.089 59.889 -1.800 RESID 63 (K): CB 32.745 32.745 32.191 0.553 RESID 64 (R): N 118.825 118.825 117.667 1.158 RESID 64 (R): HA 4.084 4.084 4.088 -0.004 RESID 64 (R): C 177.231 177.231 177.673 -0.442 RESID 64 (R): CA 57.470 57.470 58.784 -1.314 RESID 64 (R): CB 30.278 30.278 29.561 0.717 RESID 65 (I): N 120.523 120.523 118.360 2.163 RESID 65 (I): HA 3.873 3.873 3.823 0.050 RESID 65 (I): C 177.198 177.198 176.688 0.510 RESID 65 (I): CA 62.392 62.392 62.069 0.323 RESID 65 (I): CB 38.398 38.398 37.086 1.312 RESID 66 (K): N 123.201 123.201 121.959 1.242 RESID 66 (K): HA 4.073 4.073 4.190 -0.117 RESID 66 (K): C 176.387 176.387 176.150 0.237 RESID 66 (K): CA 56.625 56.625 55.825 0.800 RESID 66 (K): CB 32.364 32.364 29.913 2.451 RESID 67 (A): N 123.500 123.500 122.696 0.804 RESID 67 (A): HA 4.202 4.202 4.163 0.039 RESID 67 (A): C 177.870 177.870 178.976 -1.106 RESID 67 (A): CA 52.583 52.583 53.948 -1.365 RESID 67 (A): CB 19.086 19.086 19.227 -0.141 RESID 68 (G): N 107.120 107.120 105.682 1.438 RESID 68 (G): C 173.688 173.688 173.994 -0.306 RESID 68 (G): CA 45.348 45.348 44.647 0.701 RESID 69 (N): N 118.671 118.671 118.533 0.138 RESID 69 (N): HA 4.683 4.683 4.892 -0.209 RESID 69 (N): C 174.792 174.792 175.269 -0.477 RESID 69 (N): CA 53.009 53.009 52.563 0.445 RESID 69 (N): CB 39.064 39.064 40.540 -1.476 RESID 70 (V): N 119.480 119.480 117.656 1.824 RESID 70 (V): HA 4.130 4.130 3.797 0.333 RESID 70 (V): C 175.126 175.126 174.833 0.293 RESID 70 (V): CA 62.091 62.091 63.654 -1.563 RESID 70 (V): CB 32.863 32.863 29.291 3.572 N HA C CA CB H RESID 4 (G): 4.396 ----- -0.723 0.286 ----- ----- RESID 5 (G): 0.553 ----- -0.298 1.202 ----- ----- RESID 6 (K): 2.759 0.189 1.490 -0.970 2.487 ----- RESID 7 (S): 4.190 -0.313 0.724 0.980 -2.008 ----- RESID 8 (R): 2.577 -0.340 0.014 0.320 -1.310 ----- RESID 9 (R): 0.562 -0.223 0.382 0.258 0.048 ----- RESID 10 (R): -0.035 0.359 0.729 -1.113 0.896 ----- RESID 11 (R): 0.555 -0.371 1.312 0.510 1.515 ----- RESID 12 (T): 0.986 -0.331 -0.127 0.407 -1.573 ----- RESID 13 (A): 1.394 -0.275 -0.015 -0.395 1.588 ----- RESID 14 (F): -2.915 -0.226 0.544 1.090 -0.900 ----- RESID 15 (T): -3.267 -0.069 -0.592 -0.547 0.672 ----- RESID 16 (S): 0.504 -0.291 1.131 0.327 -0.881 ----- RESID 17 (E): 1.255 -0.173 -0.158 1.172 -0.559 ----- RESID 18 (Q): -0.104 -0.340 -1.148 0.730 -0.777 ----- RESID 19 (L): -1.025 -0.271 0.703 1.869 0.355 ----- RESID 20 (L): -0.696 -0.328 0.662 0.950 0.253 ----- RESID 21 (E): -2.815 -0.037 -3.158 -0.560 1.062 ----- RESID 22 (L): 1.502 -0.500 ----- 0.621 -2.955 ----- RESID 23 (R): 0.524 -0.320 ----- 2.513 -0.063 ----- RESID 24 (K): 1.811 -0.164 ----- 1.527 -0.122 ----- RESID 25 (E): 0.127 0.163 -0.425 0.131 -0.392 ----- RESID 26 (F): 1.277 0.477 -0.491 -1.095 0.448 ----- RESID 27 (H): 2.631 -0.466 ----- 2.341 0.114 ----- RESID 28 (C): -2.009 ----- 0.800 -7.366 19.513 ----- RESID 29 (K): -3.220 0.093 -3.489 -1.612 1.450 ----- RESID 30 (K): -4.413 -0.411 -0.740 -1.113 0.111 ----- RESID 31 (Y): -3.631 -0.146 ----- -0.145 -0.264 ----- RESID 32 (L): -1.824 0.310 0.584 -1.853 2.734 ----- RESID 33 (S): -0.265 0.022 -1.315 -1.080 0.810 ----- RESID 34 (L): -1.332 -0.200 1.452 0.678 1.030 ----- RESID 35 (T): 0.155 -0.275 0.180 0.265 0.142 ----- RESID 36 (E): 1.203 -0.060 -0.031 -0.806 1.882 ----- RESID 37 (R): 0.711 -0.237 -0.277 0.973 0.663 ----- RESID 38 (S): -0.910 -0.309 0.297 0.960 -0.484 ----- RESID 39 (Q): -0.821 0.074 0.609 -0.424 -0.511 ----- RESID 40 (I): 6.191 -0.172 -0.358 2.862 2.055 ----- RESID 41 (A): -1.283 -0.549 0.282 1.397 -1.495 ----- RESID 42 (H): -6.502 0.119 -0.240 -1.412 -1.205 ----- RESID 43 (A): -0.555 -0.176 0.998 0.048 -0.248 ----- RESID 44 (L): -0.098 -0.249 -0.316 0.703 0.202 ----- RESID 45 (K): 1.607 0.085 -0.944 0.071 -2.015 ----- RESID 46 (L): 0.664 0.432 -0.795 -1.900 4.576 ----- RESID 47 (S): 0.262 0.187 0.051 -1.013 0.443 ----- RESID 48 (E): -0.791 -0.590 -0.525 1.123 -0.604 ----- RESID 49 (V): -1.125 -0.034 -1.273 -0.375 0.582 ----- RESID 50 (Q): 0.346 -0.182 0.307 0.295 1.446 ----- RESID 51 (V): -0.614 -0.454 -1.463 0.701 1.247 ----- RESID 52 (K): -0.348 0.053 0.364 -0.045 1.175 ----- RESID 53 (I): 0.069 -0.044 -0.619 -0.834 0.241 ----- RESID 54 (W): -0.289 -0.098 1.059 1.497 -0.460 ----- RESID 55 (F): 0.690 -0.567 -0.405 0.199 0.517 ----- RESID 56 (Q): -0.760 -0.107 0.740 0.430 0.431 ----- RESID 57 (N): 0.628 -0.047 -0.377 -0.992 -0.510 ----- RESID 58 (E): 4.044 -0.527 0.989 -0.324 -1.465 ----- RESID 59 (R): -1.504 -0.124 0.082 1.001 1.397 ----- RESID 60 (A): -0.313 -0.028 0.711 -0.560 -0.354 ----- RESID 61 (K): -0.095 -0.123 -0.717 -0.103 0.454 ----- RESID 62 (W): -1.066 -0.034 -1.793 -1.273 -0.875 ----- RESID 63 (K): -0.155 -0.242 -1.634 -1.800 0.553 ----- RESID 64 (R): 1.158 -0.004 -0.442 -1.314 0.717 ----- RESID 65 (I): 2.163 0.050 0.510 0.323 1.312 ----- RESID 66 (K): 1.242 -0.117 0.237 0.800 2.451 ----- RESID 67 (A): 0.804 0.039 -1.106 -1.365 -0.141 ----- RESID 68 (G): 1.438 ----- -0.306 0.701 ----- ----- RESID 69 (N): 0.138 -0.209 -0.477 0.445 -1.476 ----- RESID 70 (V): 1.824 0.333 0.293 -1.563 3.572 ----- DATA CS_STAT_INFO N RMS: 2.040 ppm Count: 67 Average Difference: -0.122 +/- 2.051 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 66 Average Difference: 0.138 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.968 ppm Count: 63 Average Difference: 0.119 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 1.400 ppm Count: 68 Average Difference: 0.006 +/- 1.410 ppm DATA CS_STAT_INFO CB RMS: 2.772 ppm Count: 65 Average Difference: -0.563 +/- 2.735 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.365 4.365 4.577 -0.212 RESID 3 (P): C 177.410 177.410 176.241 1.169 RESID 3 (P): CA 63.261 63.261 62.698 0.563 RESID 3 (P): CB 31.782 31.782 32.701 -0.919 RESID 4 (G): N 109.481 109.481 106.400 3.081 RESID 4 (G): C 173.688 173.688 172.898 0.790 RESID 4 (G): CA 45.075 45.075 44.558 0.517 RESID 5 (G): N 108.665 108.665 107.568 1.097 RESID 5 (G): C 174.231 174.231 173.564 0.667 RESID 5 (G): CA 45.382 45.382 45.109 0.273 RESID 6 (K): N 120.860 120.860 122.167 -1.307 RESID 6 (K): HA 4.256 4.256 4.593 -0.337 RESID 6 (K): C 176.715 176.715 175.881 0.834 RESID 6 (K): CA 56.292 56.292 56.230 0.062 RESID 6 (K): CB 32.806 32.806 32.866 -0.060 RESID 7 (S): N 116.762 116.762 118.647 -1.885 RESID 7 (S): HA 4.344 4.344 4.804 -0.460 RESID 7 (S): C 174.437 174.437 174.313 0.124 RESID 7 (S): CA 58.373 58.373 57.704 0.669 RESID 7 (S): CB 63.557 63.557 64.124 -0.567 RESID 8 (R): N 123.315 123.315 121.979 1.336 RESID 8 (R): HA 4.263 4.263 4.607 -0.344 RESID 8 (R): C 176.017 176.017 175.387 0.630 RESID 8 (R): CA 55.951 55.951 55.466 0.485 RESID 8 (R): CB 30.533 30.533 30.764 -0.231 RESID 9 (R): N 122.423 122.423 119.070 3.353 RESID 9 (R): HA 4.228 4.228 4.116 0.112 RESID 9 (R): C 176.001 176.001 175.569 0.432 RESID 9 (R): CA 55.936 55.936 57.389 -1.453 RESID 9 (R): CB 30.625 30.625 29.700 0.925 RESID 10 (R): N 123.297 123.297 119.737 3.560 RESID 10 (R): HA 4.249 4.249 4.370 -0.121 RESID 10 (R): C 176.008 176.008 174.320 1.688 RESID 10 (R): CA 55.866 55.866 55.761 0.105 RESID 10 (R): CB 30.716 30.716 30.986 -0.270 RESID 11 (R): N 123.308 123.308 119.293 4.015 RESID 11 (R): HA 4.312 4.312 4.519 -0.207 RESID 11 (R): C 176.115 176.115 175.203 0.912 RESID 11 (R): CA 56.079 56.079 55.787 0.292 RESID 11 (R): CB 30.783 30.783 32.483 -1.700 RESID 12 (T): N 116.294 116.294 117.190 -0.896 RESID 12 (T): HA 4.193 4.193 4.422 -0.229 RESID 12 (T): C 173.498 173.498 175.820 -2.322 RESID 12 (T): CA 61.491 61.491 62.462 -0.971 RESID 12 (T): CB 69.706 69.706 69.543 0.163 RESID 13 (A): N 127.117 127.117 125.527 1.590 RESID 13 (A): HA 4.221 4.221 4.369 -0.148 RESID 13 (A): C 176.874 176.874 176.518 0.356 RESID 13 (A): CA 52.023 52.023 52.091 -0.068 RESID 13 (A): CB 19.632 19.632 17.472 2.160 RESID 14 (F): N 118.798 118.798 121.083 -2.285 RESID 14 (F): HA 4.892 4.892 4.856 0.036 RESID 14 (F): C 176.653 176.653 177.009 -0.356 RESID 14 (F): CA 56.134 56.134 56.147 -0.013 RESID 14 (F): CB 40.512 40.512 39.677 0.835 RESID 15 (T): N 113.522 113.522 117.822 -4.300 RESID 15 (T): HA 4.426 4.426 4.481 -0.055 RESID 15 (T): C 175.371 175.371 175.929 -0.558 RESID 15 (T): CA 60.434 60.434 61.096 -0.662 RESID 15 (T): CB 70.826 70.826 69.953 0.873 RESID 16 (S): N 116.611 116.611 116.775 -0.164 RESID 16 (S): HA 3.862 3.862 4.136 -0.274 RESID 16 (S): C 176.742 176.742 176.390 0.352 RESID 16 (S): CA 62.165 62.165 62.188 -0.023 RESID 16 (S): CB 61.908 61.908 62.849 -0.941 RESID 17 (E): N 120.901 120.901 120.280 0.621 RESID 17 (E): HA 3.943 3.943 4.017 -0.074 RESID 17 (E): C 178.802 178.802 178.457 0.345 RESID 17 (E): CA 60.081 60.081 59.323 0.758 RESID 17 (E): CB 29.106 29.106 29.526 -0.420 RESID 18 (Q): N 118.523 118.523 117.800 0.723 RESID 18 (Q): HA 3.746 3.746 4.014 -0.268 RESID 18 (Q): C 177.493 177.493 178.413 -0.920 RESID 18 (Q): CA 58.884 58.884 58.118 0.766 RESID 18 (Q): CB 28.058 28.058 28.753 -0.695 RESID 19 (L): N 117.349 117.349 118.591 -1.242 RESID 19 (L): HA 3.532 3.532 3.792 -0.260 RESID 19 (L): C 178.289 178.289 178.097 0.192 RESID 19 (L): CA 57.719 57.719 56.325 1.394 RESID 19 (L): CB 41.990 41.990 41.420 0.570 RESID 20 (L): N 118.800 118.800 119.987 -1.187 RESID 20 (L): HA 3.872 3.872 4.143 -0.271 RESID 20 (L): C 179.808 179.808 179.069 0.739 RESID 20 (L): CA 58.332 58.332 57.827 0.505 RESID 20 (L): CB 42.004 42.004 41.450 0.554 RESID 21 (E): N 118.036 118.036 118.773 -0.737 RESID 21 (E): HA 4.037 4.037 4.054 -0.017 RESID 21 (E): C 175.996 175.996 179.102 -3.106 RESID 21 (E): CA 58.410 58.410 58.672 -0.262 RESID 21 (E): CB 29.813 29.813 28.880 0.933 RESID 22 (L): N 121.854 121.854 120.588 1.266 RESID 22 (L): HA 3.486 3.486 3.752 -0.266 RESID 22 (L): CA 58.255 58.255 58.661 -0.406 RESID 22 (L): CB 38.435 38.435 41.094 -2.659 RESID 23 (R): N 116.956 116.956 116.444 0.512 RESID 23 (R): HA 3.925 3.925 4.114 -0.189 RESID 23 (R): CA 60.148 60.148 58.496 1.652 RESID 23 (R): CB 30.011 30.011 30.109 -0.098 RESID 24 (K): N 121.392 121.392 120.721 0.671 RESID 24 (K): HA 3.981 3.981 4.184 -0.203 RESID 24 (K): CA 59.709 59.709 59.169 0.540 RESID 24 (K): CB 32.442 32.442 32.070 0.372 RESID 25 (E): N 119.698 119.698 119.945 -0.247 RESID 25 (E): HA 4.240 4.240 4.208 0.032 RESID 25 (E): C 178.495 178.495 178.825 -0.330 RESID 25 (E): CA 58.763 58.763 59.136 -0.373 RESID 25 (E): CB 28.715 28.715 29.722 -1.007 RESID 26 (F): N 121.062 121.062 118.396 2.666 RESID 26 (F): HA 4.631 4.631 4.367 0.264 RESID 26 (F): C 176.071 176.071 175.956 0.115 RESID 26 (F): CA 59.830 59.830 59.854 -0.024 RESID 26 (F): CB 39.581 39.581 39.201 0.380 RESID 27 (H): N 115.944 115.944 116.040 -0.096 RESID 27 (H): HA 4.034 4.034 4.532 -0.498 RESID 27 (H): CA 58.231 58.231 57.056 1.175 RESID 27 (H): CB 29.096 29.096 30.138 -1.042 RESID 28 (C): N 113.854 113.854 119.148 -5.294 RESID 28 (C): C 175.913 175.913 174.040 1.873 RESID 28 (C): CA 51.047 51.047 59.086 -8.039 RESID 28 (C): CB 49.898 49.898 30.339 19.559 RESID 29 (K): N 121.350 121.350 119.108 2.242 RESID 29 (K): HA 4.264 4.264 4.480 -0.216 RESID 29 (K): C 172.365 172.365 175.943 -3.578 RESID 29 (K): CA 56.072 56.072 55.226 0.846 RESID 29 (K): CB 35.073 35.073 33.291 1.782 RESID 30 (K): N 117.744 117.744 118.374 -0.630 RESID 30 (K): HA 3.716 3.716 4.291 -0.575 RESID 30 (K): C 174.932 174.932 174.964 -0.032 RESID 30 (K): CA 55.928 55.928 56.623 -0.695 RESID 30 (K): CB 32.548 32.548 32.557 -0.009 RESID 31 (Y): N 113.437 113.437 115.034 -1.597 RESID 31 (Y): HA 4.500 4.500 4.782 -0.282 RESID 31 (Y): CA 56.394 56.394 55.763 0.631 RESID 31 (Y): CB 41.161 41.161 39.247 1.914 RESID 32 (L): N 122.416 122.416 123.316 -0.900 RESID 32 (L): HA 4.621 4.621 4.664 -0.043 RESID 32 (L): C 177.448 177.448 176.607 0.841 RESID 32 (L): CA 52.785 52.785 53.765 -0.980 RESID 32 (L): CB 44.699 44.699 43.635 1.064 RESID 33 (S): N 119.021 119.021 119.374 -0.353 RESID 33 (S): HA 4.495 4.495 4.396 0.099 RESID 33 (S): C 174.599 174.599 175.867 -1.268 RESID 33 (S): CA 56.591 56.591 58.447 -1.856 RESID 33 (S): CB 64.944 64.944 63.939 1.005 RESID 34 (L): N 121.555 121.555 123.512 -1.957 RESID 34 (L): HA 3.906 3.906 4.126 -0.220 RESID 34 (L): C 179.869 179.869 179.322 0.547 RESID 34 (L): CA 58.918 58.918 59.197 -0.279 RESID 34 (L): CB 41.385 41.385 40.556 0.829 RESID 35 (T): N 113.629 113.629 113.908 -0.279 RESID 35 (T): HA 3.861 3.861 4.095 -0.234 RESID 35 (T): C 176.846 176.846 176.509 0.337 RESID 35 (T): CA 65.790 65.790 66.284 -0.494 RESID 35 (T): CB 68.421 68.421 68.306 0.115 RESID 36 (E): N 122.918 122.918 121.279 1.639 RESID 36 (E): HA 3.911 3.911 4.151 -0.240 RESID 36 (E): C 178.858 178.858 178.927 -0.069 RESID 36 (E): CA 58.847 58.847 59.280 -0.433 RESID 36 (E): CB 30.538 30.538 28.681 1.857 RESID 37 (R): N 119.042 119.042 119.885 -0.843 RESID 37 (R): HA 3.684 3.684 3.860 -0.176 RESID 37 (R): C 177.748 177.748 178.868 -1.120 RESID 37 (R): CA 60.036 60.036 59.736 0.300 RESID 37 (R): CB 30.812 30.812 30.148 0.664 RESID 38 (S): N 113.447 113.447 114.036 -0.589 RESID 38 (S): HA 4.004 4.004 4.069 -0.065 RESID 38 (S): C 176.517 176.517 176.590 -0.073 RESID 38 (S): CA 61.804 61.804 62.038 -0.234 RESID 38 (S): CB 62.810 62.810 63.036 -0.226 RESID 39 (Q): N 121.739 121.739 120.632 1.107 RESID 39 (Q): HA 4.047 4.047 4.052 -0.005 RESID 39 (Q): C 178.889 178.889 178.706 0.183 RESID 39 (Q): CA 59.090 59.090 59.124 -0.034 RESID 39 (Q): CB 28.315 28.315 28.907 -0.592 RESID 40 (I): N 121.471 121.471 116.925 4.546 RESID 40 (I): HA 3.837 3.837 3.951 -0.114 RESID 40 (I): C 176.844 176.844 176.977 -0.133 RESID 40 (I): CA 64.398 64.398 61.576 2.822 RESID 40 (I): CB 38.175 38.175 36.227 1.948 RESID 41 (A): N 121.897 121.897 122.645 -0.748 RESID 41 (A): HA 3.594 3.594 4.117 -0.523 RESID 41 (A): C 179.238 179.238 178.528 0.710 RESID 41 (A): CA 55.926 55.926 54.350 1.576 RESID 41 (A): CB 17.584 17.584 19.115 -1.531 RESID 42 (H): N 114.139 114.139 120.208 -6.069 RESID 42 (H): HA 4.323 4.323 4.315 0.008 RESID 42 (H): C 178.003 178.003 178.185 -0.182 RESID 42 (H): CA 58.745 58.745 59.728 -0.984 RESID 42 (H): CB 28.762 28.762 30.160 -1.397 RESID 43 (A): N 121.931 121.931 122.330 -0.399 RESID 43 (A): HA 3.992 3.992 4.199 -0.207 RESID 43 (A): C 179.235 179.235 177.803 1.432 RESID 43 (A): CA 54.911 54.911 54.631 0.280 RESID 43 (A): CB 18.403 18.403 18.690 -0.287 RESID 44 (L): N 114.067 114.067 114.618 -0.551 RESID 44 (L): HA 4.239 4.239 4.569 -0.330 RESID 44 (L): C 175.891 175.891 176.056 -0.165 RESID 44 (L): CA 54.236 54.236 53.535 0.701 RESID 44 (L): CB 42.580 42.580 42.814 -0.234 RESID 45 (K): N 116.940 116.940 114.743 2.197 RESID 45 (K): HA 3.877 3.877 3.753 0.124 RESID 45 (K): C 175.207 175.207 176.081 -0.874 RESID 45 (K): CA 57.254 57.254 57.425 -0.171 RESID 45 (K): CB 28.397 28.397 30.595 -2.197 RESID 46 (L): N 119.505 119.505 119.154 0.351 RESID 46 (L): HA 4.707 4.707 4.226 0.480 RESID 46 (L): C 175.958 175.958 175.930 0.028 RESID 46 (L): CA 52.339 52.339 54.567 -2.228 RESID 46 (L): CB 47.312 47.312 42.917 4.395 RESID 47 (S): N 114.844 114.844 114.555 0.289 RESID 47 (S): HA 4.641 4.641 4.529 0.112 RESID 47 (S): C 175.899 175.899 175.847 0.052 RESID 47 (S): CA 56.675 56.675 57.891 -1.216 RESID 47 (S): CB 64.911 64.911 63.910 1.001 RESID 48 (E): N 122.920 122.920 123.154 -0.234 RESID 48 (E): HA 3.595 3.595 4.067 -0.472 RESID 48 (E): C 178.430 178.430 178.877 -0.447 RESID 48 (E): CA 61.115 61.115 60.065 1.050 RESID 48 (E): CB 29.010 29.010 29.416 -0.406 RESID 49 (V): N 118.053 118.053 119.193 -1.140 RESID 49 (V): HA 3.690 3.690 3.700 -0.010 RESID 49 (V): C 177.001 177.001 178.194 -1.193 RESID 49 (V): CA 65.753 65.753 66.047 -0.294 RESID 49 (V): CB 31.809 31.809 31.229 0.580 RESID 50 (Q): N 119.121 119.121 118.467 0.654 RESID 50 (Q): HA 4.074 4.074 4.198 -0.124 RESID 50 (Q): C 179.480 179.480 179.162 0.318 RESID 50 (Q): CA 59.254 59.254 58.826 0.428 RESID 50 (Q): CB 29.657 29.657 28.198 1.459 RESID 51 (V): N 118.983 118.983 120.817 -1.834 RESID 51 (V): HA 3.644 3.644 3.940 -0.296 RESID 51 (V): C 176.652 176.652 177.985 -1.333 RESID 51 (V): CA 67.421 67.421 67.303 0.118 RESID 51 (V): CB 32.160 32.160 31.644 0.516 RESID 52 (K): N 120.962 120.962 120.709 0.253 RESID 52 (K): HA 4.167 4.167 4.054 0.113 RESID 52 (K): C 179.592 179.592 179.348 0.244 RESID 52 (K): CA 59.948 59.948 59.932 0.016 RESID 52 (K): CB 33.291 33.291 32.370 0.921 RESID 53 (I): N 120.085 120.085 118.977 1.108 RESID 53 (I): HA 3.735 3.735 3.846 -0.111 RESID 53 (I): C 177.452 177.452 177.822 -0.370 RESID 53 (I): CA 64.226 64.226 64.925 -0.699 RESID 53 (I): CB 38.026 38.026 37.821 0.205 RESID 54 (W): N 122.169 122.169 122.293 -0.124 RESID 54 (W): HA 3.987 3.987 4.085 -0.098 RESID 54 (W): C 179.143 179.143 177.967 1.176 RESID 54 (W): CA 63.592 63.592 61.835 1.757 RESID 54 (W): CB 28.940 28.940 29.170 -0.230 RESID 55 (F): N 118.530 118.530 117.491 1.039 RESID 55 (F): HA 3.654 3.654 4.354 -0.700 RESID 55 (F): C 177.833 177.833 178.283 -0.450 RESID 55 (F): CA 63.202 63.202 61.973 1.229 RESID 55 (F): CB 39.539 39.539 39.046 0.493 RESID 56 (Q): N 118.313 118.313 118.798 -0.485 RESID 56 (Q): HA 3.889 3.889 4.009 -0.120 RESID 56 (Q): C 179.052 179.052 178.425 0.627 RESID 56 (Q): CA 59.485 59.485 58.945 0.540 RESID 56 (Q): CB 28.569 28.569 28.088 0.481 RESID 57 (N): N 119.607 119.607 118.803 0.804 RESID 57 (N): HA 4.281 4.281 4.367 -0.086 RESID 57 (N): C 177.385 177.385 177.584 -0.199 RESID 57 (N): CA 55.392 55.392 56.314 -0.922 RESID 57 (N): CB 37.833 37.833 38.570 -0.737 RESID 58 (E): N 124.516 124.516 119.455 5.061 RESID 58 (E): HA 3.361 3.361 4.039 -0.678 RESID 58 (E): C 179.522 179.522 178.469 1.053 RESID 58 (E): CA 58.287 58.287 58.386 -0.099 RESID 58 (E): CB 27.532 27.532 28.899 -1.367 RESID 59 (R): N 118.692 118.692 120.567 -1.875 RESID 59 (R): HA 4.140 4.140 4.509 -0.369 RESID 59 (R): C 178.813 178.813 177.232 1.581 RESID 59 (R): CA 60.913 60.913 58.561 2.352 RESID 59 (R): CB 31.691 31.691 30.318 1.373 RESID 60 (A): N 120.662 120.662 122.129 -1.467 RESID 60 (A): HA 4.083 4.083 4.423 -0.340 RESID 60 (A): C 179.753 179.753 178.129 1.624 RESID 60 (A): CA 54.800 54.800 54.029 0.771 RESID 60 (A): CB 17.898 17.898 19.211 -1.313 RESID 61 (K): N 118.620 118.620 119.759 -1.139 RESID 61 (K): HA 3.841 3.841 3.981 -0.140 RESID 61 (K): C 177.994 177.994 178.871 -0.877 RESID 61 (K): CA 58.772 58.772 59.120 -0.348 RESID 61 (K): CB 32.495 32.495 32.347 0.148 RESID 62 (W): N 120.517 120.517 120.719 -0.202 RESID 62 (W): HA 4.327 4.327 4.353 -0.026 RESID 62 (W): C 177.118 177.118 178.767 -1.649 RESID 62 (W): CA 59.336 59.336 60.754 -1.418 RESID 62 (W): CB 29.119 29.119 30.084 -0.965 RESID 63 (K): N 119.074 119.074 118.918 0.156 RESID 63 (K): HA 3.795 3.795 4.117 -0.322 RESID 63 (K): C 177.429 177.429 179.407 -1.978 RESID 63 (K): CA 58.089 58.089 59.896 -1.807 RESID 63 (K): CB 32.745 32.745 32.292 0.452 RESID 64 (R): N 118.825 118.825 118.713 0.112 RESID 64 (R): HA 4.084 4.084 4.142 -0.058 RESID 64 (R): C 177.231 177.231 178.833 -1.602 RESID 64 (R): CA 57.470 57.470 58.950 -1.480 RESID 64 (R): CB 30.278 30.278 29.665 0.613 RESID 65 (I): N 120.523 120.523 119.981 0.542 RESID 65 (I): HA 3.873 3.873 3.812 0.061 RESID 65 (I): C 177.198 177.198 177.360 -0.162 RESID 65 (I): CA 62.392 62.392 63.460 -1.068 RESID 65 (I): CB 38.398 38.398 37.435 0.962 RESID 66 (K): N 123.201 123.201 120.880 2.321 RESID 66 (K): HA 4.073 4.073 4.153 -0.080 RESID 66 (K): C 176.387 176.387 176.470 -0.083 RESID 66 (K): CA 56.625 56.625 57.107 -0.482 RESID 66 (K): CB 32.364 32.364 32.842 -0.478 RESID 67 (A): N 123.500 123.500 120.769 2.731 RESID 67 (A): HA 4.202 4.202 4.160 0.042 RESID 67 (A): C 177.870 177.870 178.104 -0.234 RESID 67 (A): CA 52.583 52.583 52.281 0.302 RESID 67 (A): CB 19.086 19.086 17.522 1.564 RESID 68 (G): N 107.120 107.120 109.695 -2.575 RESID 68 (G): C 173.688 173.688 174.011 -0.323 RESID 68 (G): CA 45.348 45.348 44.872 0.476 RESID 69 (N): N 118.671 118.671 117.852 0.819 RESID 69 (N): HA 4.683 4.683 4.793 -0.110 RESID 69 (N): C 174.792 174.792 175.366 -0.574 RESID 69 (N): CA 53.009 53.009 53.331 -0.322 RESID 69 (N): CB 39.064 39.064 39.451 -0.387 RESID 70 (V): N 119.480 119.480 120.078 -0.598 RESID 70 (V): HA 4.130 4.130 4.175 -0.045 RESID 70 (V): C 175.126 175.126 175.327 -0.201 RESID 70 (V): CA 62.091 62.091 63.298 -1.208 RESID 70 (V): CB 32.863 32.863 32.042 0.821 N HA C CA CB H RESID 4 (G): 3.081 ----- 0.790 0.517 ----- ----- RESID 5 (G): 1.097 ----- 0.667 0.273 ----- ----- RESID 6 (K): -1.307 -0.337 0.834 0.062 -0.060 ----- RESID 7 (S): -1.885 -0.460 0.124 0.669 -0.567 ----- RESID 8 (R): 1.336 -0.344 0.630 0.485 -0.231 ----- RESID 9 (R): 3.353 0.112 0.432 -1.453 0.925 ----- RESID 10 (R): 3.560 -0.121 1.688 0.105 -0.270 ----- RESID 11 (R): 4.015 -0.207 0.912 0.292 -1.700 ----- RESID 12 (T): -0.896 -0.229 -2.322 -0.971 0.163 ----- RESID 13 (A): 1.590 -0.148 0.356 -0.068 2.160 ----- RESID 14 (F): -2.285 0.036 -0.356 -0.013 0.835 ----- RESID 15 (T): -4.300 -0.055 -0.558 -0.662 0.873 ----- RESID 16 (S): -0.164 -0.274 0.352 -0.023 -0.941 ----- RESID 17 (E): 0.621 -0.074 0.345 0.758 -0.420 ----- RESID 18 (Q): 0.723 -0.268 -0.920 0.766 -0.695 ----- RESID 19 (L): -1.242 -0.260 0.192 1.394 0.570 ----- RESID 20 (L): -1.187 -0.271 0.739 0.505 0.554 ----- RESID 21 (E): -0.737 -0.017 -3.106 -0.262 0.933 ----- RESID 22 (L): 1.266 -0.266 ----- -0.406 -2.659 ----- RESID 23 (R): 0.512 -0.189 ----- 1.652 -0.098 ----- RESID 24 (K): 0.671 -0.203 ----- 0.540 0.372 ----- RESID 25 (E): -0.247 0.032 -0.330 -0.373 -1.007 ----- RESID 26 (F): 2.666 0.264 0.115 -0.024 0.380 ----- RESID 27 (H): -0.096 -0.498 ----- 1.175 -1.042 ----- RESID 28 (C): -5.294 ----- 1.873 -8.039 19.559 ----- RESID 29 (K): 2.242 -0.216 -3.578 0.846 1.782 ----- RESID 30 (K): -0.630 -0.575 -0.032 -0.695 -0.009 ----- RESID 31 (Y): -1.597 -0.282 ----- 0.631 1.914 ----- RESID 32 (L): -0.900 -0.043 0.841 -0.980 1.064 ----- RESID 33 (S): -0.353 0.099 -1.268 -1.856 1.005 ----- RESID 34 (L): -1.957 -0.220 0.547 -0.279 0.829 ----- RESID 35 (T): -0.279 -0.234 0.337 -0.494 0.115 ----- RESID 36 (E): 1.639 -0.240 -0.069 -0.433 1.857 ----- RESID 37 (R): -0.843 -0.176 -1.120 0.300 0.664 ----- RESID 38 (S): -0.589 -0.065 -0.073 -0.234 -0.226 ----- RESID 39 (Q): 1.107 -0.005 0.183 -0.034 -0.592 ----- RESID 40 (I): 4.546 -0.114 -0.133 2.822 1.948 ----- RESID 41 (A): -0.748 -0.523 0.710 1.576 -1.531 ----- RESID 42 (H): -6.069 0.008 -0.182 -0.984 -1.397 ----- RESID 43 (A): -0.399 -0.207 1.432 0.280 -0.287 ----- RESID 44 (L): -0.551 -0.330 -0.165 0.701 -0.234 ----- RESID 45 (K): 2.197 0.124 -0.874 -0.171 -2.197 ----- RESID 46 (L): 0.351 0.480 0.028 -2.228 4.395 ----- RESID 47 (S): 0.289 0.112 0.052 -1.216 1.001 ----- RESID 48 (E): -0.234 -0.472 -0.447 1.050 -0.406 ----- RESID 49 (V): -1.140 -0.010 -1.193 -0.294 0.580 ----- RESID 50 (Q): 0.654 -0.124 0.318 0.428 1.459 ----- RESID 51 (V): -1.834 -0.296 -1.333 0.118 0.516 ----- RESID 52 (K): 0.253 0.113 0.244 0.016 0.921 ----- RESID 53 (I): 1.108 -0.111 -0.370 -0.699 0.205 ----- RESID 54 (W): -0.124 -0.098 1.176 1.757 -0.230 ----- RESID 55 (F): 1.039 -0.700 -0.450 1.229 0.493 ----- RESID 56 (Q): -0.485 -0.120 0.627 0.540 0.481 ----- RESID 57 (N): 0.804 -0.086 -0.199 -0.922 -0.737 ----- RESID 58 (E): 5.061 -0.678 1.053 -0.099 -1.367 ----- RESID 59 (R): -1.875 -0.369 1.581 2.352 1.373 ----- RESID 60 (A): -1.467 -0.340 1.624 0.771 -1.313 ----- RESID 61 (K): -1.139 -0.140 -0.877 -0.348 0.148 ----- RESID 62 (W): -0.202 -0.026 -1.649 -1.418 -0.965 ----- RESID 63 (K): 0.156 -0.322 -1.978 -1.807 0.452 ----- RESID 64 (R): 0.112 -0.058 -1.602 -1.480 0.613 ----- RESID 65 (I): 0.542 0.061 -0.162 -1.068 0.962 ----- RESID 66 (K): 2.321 -0.080 -0.083 -0.482 -0.478 ----- RESID 67 (A): 2.731 0.042 -0.234 0.302 1.564 ----- RESID 68 (G): -2.575 ----- -0.323 0.476 ----- ----- RESID 69 (N): 0.819 -0.110 -0.574 -0.322 -0.387 ----- RESID 70 (V): -0.598 -0.045 -0.201 -1.208 0.821 ----- DATA CS_STAT_INFO N RMS: 2.007 ppm Count: 67 Average Difference: -0.093 +/- 2.020 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 66 Average Difference: 0.159 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 63 Average Difference: 0.076 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 1.369 ppm Count: 68 Average Difference: 0.090 +/- 1.376 ppm DATA CS_STAT_INFO CB RMS: 2.689 ppm Count: 65 Average Difference: -0.485 +/- 2.665 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.365 4.365 4.355 0.010 RESID 3 (P): C 177.410 177.410 177.112 0.298 RESID 3 (P): CA 63.261 63.261 62.727 0.534 RESID 3 (P): CB 31.782 31.782 32.398 -0.616 RESID 4 (G): N 109.481 109.481 110.174 -0.693 RESID 4 (G): C 173.688 173.688 173.389 0.299 RESID 4 (G): CA 45.075 45.075 44.666 0.409 RESID 5 (G): N 108.665 108.665 109.735 -1.070 RESID 5 (G): C 174.231 174.231 174.235 -0.004 RESID 5 (G): CA 45.382 45.382 44.413 0.969 RESID 6 (K): N 120.860 120.860 118.642 2.218 RESID 6 (K): HA 4.256 4.256 4.262 -0.006 RESID 6 (K): C 176.715 176.715 176.156 0.559 RESID 6 (K): CA 56.292 56.292 56.393 -0.101 RESID 6 (K): CB 32.806 32.806 33.100 -0.294 RESID 7 (S): N 116.762 116.762 115.150 1.612 RESID 7 (S): HA 4.344 4.344 4.611 -0.267 RESID 7 (S): C 174.437 174.437 173.339 1.098 RESID 7 (S): CA 58.373 58.373 57.984 0.389 RESID 7 (S): CB 63.557 63.557 63.575 -0.018 RESID 8 (R): N 123.315 123.315 120.661 2.654 RESID 8 (R): HA 4.263 4.263 4.614 -0.351 RESID 8 (R): C 176.017 176.017 175.104 0.913 RESID 8 (R): CA 55.951 55.951 55.414 0.537 RESID 8 (R): CB 30.533 30.533 31.859 -1.326 RESID 9 (R): N 122.423 122.423 118.921 3.502 RESID 9 (R): HA 4.228 4.228 4.053 0.175 RESID 9 (R): C 176.001 176.001 176.308 -0.307 RESID 9 (R): CA 55.936 55.936 57.116 -1.180 RESID 9 (R): CB 30.625 30.625 28.053 2.572 RESID 10 (R): N 123.297 123.297 118.403 4.894 RESID 10 (R): HA 4.249 4.249 4.283 -0.034 RESID 10 (R): C 176.008 176.008 175.680 0.328 RESID 10 (R): CA 55.866 55.866 56.062 -0.196 RESID 10 (R): CB 30.716 30.716 29.110 1.606 RESID 11 (R): N 123.308 123.308 119.428 3.880 RESID 11 (R): HA 4.312 4.312 4.419 -0.107 RESID 11 (R): C 176.115 176.115 174.467 1.648 RESID 11 (R): CA 56.079 56.079 55.339 0.740 RESID 11 (R): CB 30.783 30.783 32.612 -1.829 RESID 12 (T): N 116.294 116.294 118.317 -2.023 RESID 12 (T): HA 4.193 4.193 4.741 -0.548 RESID 12 (T): C 173.498 173.498 173.903 -0.405 RESID 12 (T): CA 61.491 61.491 61.334 0.157 RESID 12 (T): CB 69.706 69.706 71.160 -1.454 RESID 13 (A): N 127.117 127.117 125.863 1.254 RESID 13 (A): HA 4.221 4.221 4.458 -0.237 RESID 13 (A): C 176.874 176.874 176.531 0.343 RESID 13 (A): CA 52.023 52.023 52.818 -0.795 RESID 13 (A): CB 19.632 19.632 18.596 1.036 RESID 14 (F): N 118.798 118.798 122.427 -3.629 RESID 14 (F): HA 4.892 4.892 5.226 -0.334 RESID 14 (F): C 176.653 176.653 175.712 0.941 RESID 14 (F): CA 56.134 56.134 55.292 0.842 RESID 14 (F): CB 40.512 40.512 42.318 -1.806 RESID 15 (T): N 113.522 113.522 114.313 -0.791 RESID 15 (T): HA 4.426 4.426 4.715 -0.289 RESID 15 (T): C 175.371 175.371 175.941 -0.570 RESID 15 (T): CA 60.434 60.434 60.333 0.101 RESID 15 (T): CB 70.826 70.826 70.333 0.493 RESID 16 (S): N 116.611 116.611 117.232 -0.621 RESID 16 (S): HA 3.862 3.862 4.067 -0.205 RESID 16 (S): C 176.742 176.742 176.599 0.143 RESID 16 (S): CA 62.165 62.165 61.014 1.151 RESID 16 (S): CB 61.908 61.908 62.998 -1.090 RESID 17 (E): N 120.901 120.901 119.932 0.969 RESID 17 (E): HA 3.943 3.943 3.989 -0.046 RESID 17 (E): C 178.802 178.802 178.714 0.088 RESID 17 (E): CA 60.081 60.081 59.612 0.469 RESID 17 (E): CB 29.106 29.106 29.451 -0.345 RESID 18 (Q): N 118.523 118.523 117.819 0.704 RESID 18 (Q): HA 3.746 3.746 4.208 -0.462 RESID 18 (Q): C 177.493 177.493 178.537 -1.044 RESID 18 (Q): CA 58.884 58.884 57.858 1.026 RESID 18 (Q): CB 28.058 28.058 29.183 -1.125 RESID 19 (L): N 117.349 117.349 120.024 -2.675 RESID 19 (L): HA 3.532 3.532 3.798 -0.266 RESID 19 (L): C 178.289 178.289 177.891 0.398 RESID 19 (L): CA 57.719 57.719 56.812 0.907 RESID 19 (L): CB 41.990 41.990 41.310 0.680 RESID 20 (L): N 118.800 118.800 119.093 -0.293 RESID 20 (L): HA 3.872 3.872 4.120 -0.248 RESID 20 (L): C 179.808 179.808 179.273 0.535 RESID 20 (L): CA 58.332 58.332 57.997 0.335 RESID 20 (L): CB 42.004 42.004 41.372 0.632 RESID 21 (E): N 118.036 118.036 118.919 -0.883 RESID 21 (E): HA 4.037 4.037 4.077 -0.040 RESID 21 (E): C 175.996 175.996 179.356 -3.360 RESID 21 (E): CA 58.410 58.410 58.902 -0.492 RESID 21 (E): CB 29.813 29.813 28.960 0.853 RESID 22 (L): N 121.854 121.854 119.674 2.180 RESID 22 (L): HA 3.486 3.486 3.909 -0.423 RESID 22 (L): CA 58.255 58.255 57.112 1.143 RESID 22 (L): CB 38.435 38.435 41.046 -2.611 RESID 23 (R): N 116.956 116.956 118.164 -1.208 RESID 23 (R): HA 3.925 3.925 4.173 -0.248 RESID 23 (R): CA 60.148 60.148 59.462 0.685 RESID 23 (R): CB 30.011 30.011 30.128 -0.117 RESID 24 (K): N 121.392 121.392 115.810 5.582 RESID 24 (K): HA 3.981 3.981 4.042 -0.061 RESID 24 (K): CA 59.709 59.709 57.992 1.717 RESID 24 (K): CB 32.442 32.442 32.475 -0.033 RESID 25 (E): N 119.698 119.698 115.887 3.811 RESID 25 (E): HA 4.240 4.240 4.329 -0.089 RESID 25 (E): C 178.495 178.495 178.482 0.013 RESID 25 (E): CA 58.763 58.763 56.288 2.474 RESID 25 (E): CB 28.715 28.715 30.502 -1.787 RESID 26 (F): N 121.062 121.062 124.600 -3.538 RESID 26 (F): HA 4.631 4.631 3.942 0.689 RESID 26 (F): C 176.071 176.071 175.822 0.249 RESID 26 (F): CA 59.830 59.830 61.282 -1.452 RESID 26 (F): CB 39.581 39.581 39.310 0.271 RESID 27 (H): N 115.944 115.944 110.631 5.313 RESID 27 (H): HA 4.034 4.034 4.537 -0.503 RESID 27 (H): CA 58.231 58.231 54.157 4.074 RESID 27 (H): CB 29.096 29.096 28.471 0.625 RESID 28 (C): N 113.854 113.854 119.882 -6.028 RESID 28 (C): C 175.913 175.913 174.989 0.924 RESID 28 (C): CA 51.047 51.047 61.170 -10.123 RESID 28 (C): CB 49.898 49.898 28.601 21.297 RESID 29 (K): N 121.350 121.350 117.215 4.135 RESID 29 (K): HA 4.264 4.264 4.447 -0.183 RESID 29 (K): C 172.365 172.365 175.524 -3.159 RESID 29 (K): CA 56.072 56.072 55.084 0.988 RESID 29 (K): CB 35.073 35.073 35.075 -0.001 RESID 30 (K): N 117.744 117.744 120.128 -2.384 RESID 30 (K): HA 3.716 3.716 4.051 -0.335 RESID 30 (K): C 174.932 174.932 175.954 -1.022 RESID 30 (K): CA 55.928 55.928 58.639 -2.711 RESID 30 (K): CB 32.548 32.548 32.595 -0.047 RESID 31 (Y): N 113.437 113.437 114.151 -0.714 RESID 31 (Y): HA 4.500 4.500 4.763 -0.263 RESID 31 (Y): CA 56.394 56.394 56.744 -0.350 RESID 31 (Y): CB 41.161 41.161 39.595 1.566 RESID 32 (L): N 122.416 122.416 121.519 0.897 RESID 32 (L): HA 4.621 4.621 4.707 -0.086 RESID 32 (L): C 177.448 177.448 176.986 0.462 RESID 32 (L): CA 52.785 52.785 54.045 -1.260 RESID 32 (L): CB 44.699 44.699 43.457 1.242 RESID 33 (S): N 119.021 119.021 115.072 3.949 RESID 33 (S): HA 4.495 4.495 4.849 -0.354 RESID 33 (S): C 174.599 174.599 175.731 -1.132 RESID 33 (S): CA 56.591 56.591 56.452 0.139 RESID 33 (S): CB 64.944 64.944 65.306 -0.362 RESID 34 (L): N 121.555 121.555 123.639 -2.084 RESID 34 (L): HA 3.906 3.906 4.203 -0.297 RESID 34 (L): C 179.869 179.869 179.075 0.794 RESID 34 (L): CA 58.918 58.918 58.667 0.251 RESID 34 (L): CB 41.385 41.385 40.672 0.713 RESID 35 (T): N 113.629 113.629 114.756 -1.127 RESID 35 (T): HA 3.861 3.861 3.920 -0.059 RESID 35 (T): C 176.846 176.846 176.346 0.500 RESID 35 (T): CA 65.790 65.790 66.331 -0.541 RESID 35 (T): CB 68.421 68.421 68.334 0.087 RESID 36 (E): N 122.918 122.918 120.924 1.994 RESID 36 (E): HA 3.911 3.911 3.971 -0.060 RESID 36 (E): C 178.858 178.858 178.924 -0.066 RESID 36 (E): CA 58.847 58.847 59.620 -0.773 RESID 36 (E): CB 30.538 30.538 29.308 1.230 RESID 37 (R): N 119.042 119.042 118.954 0.088 RESID 37 (R): HA 3.684 3.684 3.974 -0.290 RESID 37 (R): C 177.748 177.748 179.023 -1.275 RESID 37 (R): CA 60.036 60.036 59.480 0.556 RESID 37 (R): CB 30.812 30.812 30.160 0.652 RESID 38 (S): N 113.447 113.447 114.924 -1.477 RESID 38 (S): HA 4.004 4.004 4.240 -0.236 RESID 38 (S): C 176.517 176.517 176.251 0.266 RESID 38 (S): CA 61.804 61.804 61.947 -0.143 RESID 38 (S): CB 62.810 62.810 63.068 -0.258 RESID 39 (Q): N 121.739 121.739 120.925 0.814 RESID 39 (Q): HA 4.047 4.047 3.949 0.098 RESID 39 (Q): C 178.889 178.889 178.341 0.548 RESID 39 (Q): CA 59.090 59.090 59.273 -0.183 RESID 39 (Q): CB 28.315 28.315 28.785 -0.470 RESID 40 (I): N 121.471 121.471 114.326 7.145 RESID 40 (I): HA 3.837 3.837 3.999 -0.162 RESID 40 (I): C 176.844 176.844 176.329 0.515 RESID 40 (I): CA 64.398 64.398 61.039 3.359 RESID 40 (I): CB 38.175 38.175 36.127 2.048 RESID 41 (A): N 121.897 121.897 121.380 0.517 RESID 41 (A): HA 3.594 3.594 4.224 -0.630 RESID 41 (A): C 179.238 179.238 178.559 0.679 RESID 41 (A): CA 55.926 55.926 53.861 2.065 RESID 41 (A): CB 17.584 17.584 19.933 -2.349 RESID 42 (H): N 114.139 114.139 121.369 -7.230 RESID 42 (H): HA 4.323 4.323 4.224 0.099 RESID 42 (H): C 178.003 178.003 178.110 -0.107 RESID 42 (H): CA 58.745 58.745 59.654 -0.909 RESID 42 (H): CB 28.762 28.762 30.155 -1.393 RESID 43 (A): N 121.931 121.931 121.084 0.847 RESID 43 (A): HA 3.992 3.992 4.255 -0.263 RESID 43 (A): C 179.235 179.235 178.435 0.800 RESID 43 (A): CA 54.911 54.911 54.391 0.520 RESID 43 (A): CB 18.403 18.403 18.847 -0.444 RESID 44 (L): N 114.067 114.067 116.375 -2.308 RESID 44 (L): HA 4.239 4.239 4.432 -0.193 RESID 44 (L): C 175.891 175.891 176.580 -0.689 RESID 44 (L): CA 54.236 54.236 53.903 0.333 RESID 44 (L): CB 42.580 42.580 42.149 0.431 RESID 45 (K): N 116.940 116.940 116.383 0.557 RESID 45 (K): HA 3.877 3.877 3.937 -0.060 RESID 45 (K): C 175.207 175.207 176.115 -0.908 RESID 45 (K): CA 57.254 57.254 57.332 -0.078 RESID 45 (K): CB 28.397 28.397 31.114 -2.717 RESID 46 (L): N 119.505 119.505 118.644 0.861 RESID 46 (L): HA 4.707 4.707 4.230 0.477 RESID 46 (L): C 175.958 175.958 175.905 0.053 RESID 46 (L): CA 52.339 52.339 54.539 -2.200 RESID 46 (L): CB 47.312 47.312 43.344 3.968 RESID 47 (S): N 114.844 114.844 113.865 0.979 RESID 47 (S): HA 4.641 4.641 4.470 0.171 RESID 47 (S): C 175.899 175.899 175.759 0.140 RESID 47 (S): CA 56.675 56.675 58.348 -1.673 RESID 47 (S): CB 64.911 64.911 64.041 0.870 RESID 48 (E): N 122.920 122.920 123.680 -0.760 RESID 48 (E): HA 3.595 3.595 4.091 -0.496 RESID 48 (E): C 178.430 178.430 178.858 -0.428 RESID 48 (E): CA 61.115 61.115 59.946 1.169 RESID 48 (E): CB 29.010 29.010 29.584 -0.574 RESID 49 (V): N 118.053 118.053 119.338 -1.285 RESID 49 (V): HA 3.690 3.690 3.721 -0.031 RESID 49 (V): C 177.001 177.001 178.077 -1.076 RESID 49 (V): CA 65.753 65.753 65.928 -0.175 RESID 49 (V): CB 31.809 31.809 31.346 0.463 RESID 50 (Q): N 119.121 119.121 118.629 0.492 RESID 50 (Q): HA 4.074 4.074 4.198 -0.124 RESID 50 (Q): C 179.480 179.480 178.944 0.536 RESID 50 (Q): CA 59.254 59.254 59.121 0.133 RESID 50 (Q): CB 29.657 29.657 28.508 1.149 RESID 51 (V): N 118.983 118.983 119.116 -0.133 RESID 51 (V): HA 3.644 3.644 4.204 -0.560 RESID 51 (V): C 176.652 176.652 177.678 -1.026 RESID 51 (V): CA 67.421 67.421 67.092 0.329 RESID 51 (V): CB 32.160 32.160 31.446 0.714 RESID 52 (K): N 120.962 120.962 121.268 -0.306 RESID 52 (K): HA 4.167 4.167 4.139 0.028 RESID 52 (K): C 179.592 179.592 179.208 0.384 RESID 52 (K): CA 59.948 59.948 59.594 0.353 RESID 52 (K): CB 33.291 33.291 32.112 1.179 RESID 53 (I): N 120.085 120.085 120.081 0.004 RESID 53 (I): HA 3.735 3.735 3.926 -0.191 RESID 53 (I): C 177.452 177.452 177.579 -0.127 RESID 53 (I): CA 64.226 64.226 64.500 -0.274 RESID 53 (I): CB 38.026 38.026 37.986 0.040 RESID 54 (W): N 122.169 122.169 122.967 -0.798 RESID 54 (W): HA 3.987 3.987 4.115 -0.128 RESID 54 (W): C 179.143 179.143 177.865 1.278 RESID 54 (W): CA 63.592 63.592 62.250 1.342 RESID 54 (W): CB 28.940 28.940 29.392 -0.452 RESID 55 (F): N 118.530 118.530 116.935 1.595 RESID 55 (F): HA 3.654 3.654 4.127 -0.473 RESID 55 (F): C 177.833 177.833 178.130 -0.297 RESID 55 (F): CA 63.202 63.202 63.012 0.190 RESID 55 (F): CB 39.539 39.539 38.730 0.809 RESID 56 (Q): N 118.313 118.313 117.190 1.123 RESID 56 (Q): HA 3.889 3.889 3.911 -0.022 RESID 56 (Q): C 179.052 179.052 177.798 1.254 RESID 56 (Q): CA 59.485 59.485 59.233 0.252 RESID 56 (Q): CB 28.569 28.569 28.095 0.474 RESID 57 (N): N 119.607 119.607 117.204 2.403 RESID 57 (N): HA 4.281 4.281 4.476 -0.196 RESID 57 (N): C 177.385 177.385 176.410 0.975 RESID 57 (N): CA 55.392 55.392 55.594 -0.202 RESID 57 (N): CB 37.833 37.833 38.410 -0.577 RESID 58 (E): N 124.516 124.516 120.284 4.232 RESID 58 (E): HA 3.361 3.361 3.745 -0.384 RESID 58 (E): C 179.522 179.522 178.168 1.354 RESID 58 (E): CA 58.287 58.287 57.913 0.373 RESID 58 (E): CB 27.532 27.532 28.704 -1.172 RESID 59 (R): N 118.692 118.692 120.064 -1.372 RESID 59 (R): HA 4.140 4.140 4.414 -0.274 RESID 59 (R): C 178.813 178.813 178.747 0.066 RESID 59 (R): CA 60.913 60.913 59.938 0.975 RESID 59 (R): CB 31.691 31.691 30.302 1.389 RESID 60 (A): N 120.662 120.662 118.710 1.952 RESID 60 (A): HA 4.083 4.083 4.342 -0.259 RESID 60 (A): C 179.753 179.753 177.475 2.278 RESID 60 (A): CA 54.800 54.800 53.965 0.835 RESID 60 (A): CB 17.898 17.898 18.311 -0.413 RESID 61 (K): N 118.620 118.620 118.569 0.051 RESID 61 (K): HA 3.841 3.841 4.221 -0.380 RESID 61 (K): C 177.994 177.994 178.782 -0.788 RESID 61 (K): CA 58.772 58.772 57.863 0.909 RESID 61 (K): CB 32.495 32.495 32.696 -0.201 RESID 62 (W): N 120.517 120.517 124.136 -3.619 RESID 62 (W): HA 4.327 4.327 4.322 0.005 RESID 62 (W): C 177.118 177.118 178.165 -1.047 RESID 62 (W): CA 59.336 59.336 61.940 -2.604 RESID 62 (W): CB 29.119 29.119 30.097 -0.978 RESID 63 (K): N 119.074 119.074 117.910 1.164 RESID 63 (K): HA 3.795 3.795 4.146 -0.351 RESID 63 (K): C 177.429 177.429 179.285 -1.856 RESID 63 (K): CA 58.089 58.089 59.525 -1.436 RESID 63 (K): CB 32.745 32.745 32.145 0.600 RESID 64 (R): N 118.825 118.825 117.445 1.380 RESID 64 (R): HA 4.084 4.084 4.160 -0.076 RESID 64 (R): C 177.231 177.231 177.635 -0.404 RESID 64 (R): CA 57.470 57.470 57.638 -0.168 RESID 64 (R): CB 30.278 30.278 30.114 0.164 RESID 65 (I): N 120.523 120.523 117.731 2.792 RESID 65 (I): HA 3.873 3.873 3.810 0.063 RESID 65 (I): C 177.198 177.198 176.150 1.048 RESID 65 (I): CA 62.392 62.392 62.254 0.138 RESID 65 (I): CB 38.398 38.398 37.656 0.743 RESID 66 (K): N 123.201 123.201 121.856 1.345 RESID 66 (K): HA 4.073 4.073 4.186 -0.113 RESID 66 (K): C 176.387 176.387 176.872 -0.485 RESID 66 (K): CA 56.625 56.625 55.973 0.652 RESID 66 (K): CB 32.364 32.364 30.924 1.440 RESID 67 (A): N 123.500 123.500 127.738 -4.238 RESID 67 (A): HA 4.202 4.202 4.162 0.040 RESID 67 (A): C 177.870 177.870 177.734 0.136 RESID 67 (A): CA 52.583 52.583 54.023 -1.440 RESID 67 (A): CB 19.086 19.086 19.138 -0.052 RESID 68 (G): N 107.120 107.120 106.625 0.495 RESID 68 (G): C 173.688 173.688 174.405 -0.717 RESID 68 (G): CA 45.348 45.348 44.697 0.651 RESID 69 (N): N 118.671 118.671 117.034 1.637 RESID 69 (N): HA 4.683 4.683 4.581 0.102 RESID 69 (N): C 174.792 174.792 175.415 -0.623 RESID 69 (N): CA 53.009 53.009 53.026 -0.017 RESID 69 (N): CB 39.064 39.064 37.907 1.157 RESID 70 (V): N 119.480 119.480 120.161 -0.681 RESID 70 (V): HA 4.130 4.130 4.116 0.014 RESID 70 (V): C 175.126 175.126 176.254 -1.128 RESID 70 (V): CA 62.091 62.091 63.824 -1.733 RESID 70 (V): CB 32.863 32.863 31.463 1.400 N HA C CA CB H RESID 4 (G): -0.693 ----- 0.299 0.409 ----- ----- RESID 5 (G): -1.070 ----- -0.004 0.969 ----- ----- RESID 6 (K): 2.218 -0.006 0.559 -0.101 -0.294 ----- RESID 7 (S): 1.612 -0.267 1.098 0.389 -0.018 ----- RESID 8 (R): 2.654 -0.351 0.913 0.537 -1.326 ----- RESID 9 (R): 3.502 0.175 -0.307 -1.180 2.572 ----- RESID 10 (R): 4.894 -0.034 0.328 -0.196 1.606 ----- RESID 11 (R): 3.880 -0.107 1.648 0.740 -1.829 ----- RESID 12 (T): -2.023 -0.548 -0.405 0.157 -1.454 ----- RESID 13 (A): 1.254 -0.237 0.343 -0.795 1.036 ----- RESID 14 (F): -3.629 -0.334 0.941 0.842 -1.806 ----- RESID 15 (T): -0.791 -0.289 -0.570 0.101 0.493 ----- RESID 16 (S): -0.621 -0.205 0.143 1.151 -1.090 ----- RESID 17 (E): 0.969 -0.046 0.088 0.469 -0.345 ----- RESID 18 (Q): 0.704 -0.462 -1.044 1.026 -1.125 ----- RESID 19 (L): -2.675 -0.266 0.398 0.907 0.680 ----- RESID 20 (L): -0.293 -0.248 0.535 0.335 0.632 ----- RESID 21 (E): -0.883 -0.040 -3.360 -0.492 0.853 ----- RESID 22 (L): 2.180 -0.423 ----- 1.143 -2.611 ----- RESID 23 (R): -1.208 -0.248 ----- 0.685 -0.117 ----- RESID 24 (K): 5.582 -0.061 ----- 1.717 -0.033 ----- RESID 25 (E): 3.811 -0.089 0.013 2.474 -1.787 ----- RESID 26 (F): -3.538 0.689 0.249 -1.452 0.271 ----- RESID 27 (H): 5.313 -0.503 ----- 4.074 0.625 ----- RESID 28 (C): -6.028 ----- 0.924 -10.123 21.297 ----- RESID 29 (K): 4.135 -0.183 -3.159 0.988 -0.001 ----- RESID 30 (K): -2.384 -0.335 -1.022 -2.711 -0.047 ----- RESID 31 (Y): -0.714 -0.263 ----- -0.350 1.566 ----- RESID 32 (L): 0.897 -0.086 0.462 -1.260 1.242 ----- RESID 33 (S): 3.949 -0.354 -1.132 0.139 -0.362 ----- RESID 34 (L): -2.084 -0.297 0.794 0.251 0.713 ----- RESID 35 (T): -1.127 -0.059 0.500 -0.541 0.087 ----- RESID 36 (E): 1.994 -0.060 -0.066 -0.773 1.230 ----- RESID 37 (R): 0.088 -0.290 -1.275 0.556 0.652 ----- RESID 38 (S): -1.477 -0.236 0.266 -0.143 -0.258 ----- RESID 39 (Q): 0.814 0.098 0.548 -0.183 -0.470 ----- RESID 40 (I): 7.145 -0.162 0.515 3.359 2.048 ----- RESID 41 (A): 0.517 -0.630 0.679 2.065 -2.349 ----- RESID 42 (H): -7.230 0.099 -0.107 -0.909 -1.393 ----- RESID 43 (A): 0.847 -0.263 0.800 0.520 -0.444 ----- RESID 44 (L): -2.308 -0.193 -0.689 0.333 0.431 ----- RESID 45 (K): 0.557 -0.060 -0.908 -0.078 -2.717 ----- RESID 46 (L): 0.861 0.477 0.053 -2.200 3.968 ----- RESID 47 (S): 0.979 0.171 0.140 -1.673 0.870 ----- RESID 48 (E): -0.760 -0.496 -0.428 1.169 -0.574 ----- RESID 49 (V): -1.285 -0.031 -1.076 -0.175 0.463 ----- RESID 50 (Q): 0.492 -0.124 0.536 0.133 1.149 ----- RESID 51 (V): -0.133 -0.560 -1.026 0.329 0.714 ----- RESID 52 (K): -0.306 0.028 0.384 0.353 1.179 ----- RESID 53 (I): 0.004 -0.191 -0.127 -0.274 0.040 ----- RESID 54 (W): -0.798 -0.128 1.278 1.342 -0.452 ----- RESID 55 (F): 1.595 -0.473 -0.297 0.190 0.809 ----- RESID 56 (Q): 1.123 -0.022 1.254 0.252 0.474 ----- RESID 57 (N): 2.403 -0.196 0.975 -0.202 -0.577 ----- RESID 58 (E): 4.232 -0.384 1.354 0.373 -1.172 ----- RESID 59 (R): -1.372 -0.274 0.066 0.975 1.389 ----- RESID 60 (A): 1.952 -0.259 2.278 0.835 -0.413 ----- RESID 61 (K): 0.051 -0.380 -0.788 0.909 -0.201 ----- RESID 62 (W): -3.619 0.005 -1.047 -2.604 -0.978 ----- RESID 63 (K): 1.164 -0.351 -1.856 -1.436 0.600 ----- RESID 64 (R): 1.380 -0.076 -0.404 -0.168 0.164 ----- RESID 65 (I): 2.792 0.063 1.048 0.138 0.743 ----- RESID 66 (K): 1.345 -0.113 -0.485 0.652 1.440 ----- RESID 67 (A): -4.238 0.040 0.136 -1.440 -0.052 ----- RESID 68 (G): 0.495 ----- -0.717 0.651 ----- ----- RESID 69 (N): 1.637 0.102 -0.623 -0.017 1.157 ----- RESID 70 (V): -0.681 0.014 -1.128 -1.733 1.400 ----- DATA CS_STAT_INFO N RMS: 2.658 ppm Count: 67 Average Difference: -0.419 +/- 2.644 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 66 Average Difference: 0.160 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 63 Average Difference: 0.019 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 1.706 ppm Count: 68 Average Difference: -0.029 +/- 1.718 ppm DATA CS_STAT_INFO CB RMS: 2.905 ppm Count: 65 Average Difference: -0.426 +/- 2.896 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.365 4.365 4.585 -0.220 RESID 3 (P): C 177.410 177.410 176.705 0.705 RESID 3 (P): CA 63.261 63.261 62.550 0.711 RESID 3 (P): CB 31.782 31.782 32.639 -0.857 RESID 4 (G): N 109.481 109.481 108.746 0.735 RESID 4 (G): C 173.688 173.688 173.838 -0.150 RESID 4 (G): CA 45.075 45.075 45.563 -0.488 RESID 5 (G): N 108.665 108.665 108.823 -0.158 RESID 5 (G): C 174.231 174.231 174.875 -0.644 RESID 5 (G): CA 45.382 45.382 44.861 0.521 RESID 6 (K): N 120.860 120.860 121.541 -0.681 RESID 6 (K): HA 4.256 4.256 4.280 -0.024 RESID 6 (K): C 176.715 176.715 176.859 -0.144 RESID 6 (K): CA 56.292 56.292 57.126 -0.834 RESID 6 (K): CB 32.806 32.806 33.121 -0.315 RESID 7 (S): N 116.762 116.762 114.926 1.836 RESID 7 (S): HA 4.344 4.344 4.550 -0.206 RESID 7 (S): C 174.437 174.437 173.288 1.149 RESID 7 (S): CA 58.373 58.373 58.564 -0.191 RESID 7 (S): CB 63.557 63.557 63.563 -0.007 RESID 8 (R): N 123.315 123.315 124.780 -1.465 RESID 8 (R): HA 4.263 4.263 4.004 0.259 RESID 8 (R): C 176.017 176.017 175.669 0.348 RESID 8 (R): CA 55.951 55.951 57.000 -1.049 RESID 8 (R): CB 30.533 30.533 28.829 1.704 RESID 9 (R): N 122.423 122.423 120.271 2.152 RESID 9 (R): HA 4.228 4.228 4.379 -0.151 RESID 9 (R): C 176.001 176.001 175.899 0.102 RESID 9 (R): CA 55.936 55.936 56.286 -0.350 RESID 9 (R): CB 30.625 30.625 31.590 -0.965 RESID 10 (R): N 123.297 123.297 120.731 2.566 RESID 10 (R): HA 4.249 4.249 4.577 -0.328 RESID 10 (R): C 176.008 176.008 175.899 0.109 RESID 10 (R): CA 55.866 55.866 55.892 -0.026 RESID 10 (R): CB 30.716 30.716 30.298 0.418 RESID 11 (R): N 123.308 123.308 123.555 -0.247 RESID 11 (R): HA 4.312 4.312 4.382 -0.070 RESID 11 (R): C 176.115 176.115 175.611 0.504 RESID 11 (R): CA 56.079 56.079 56.930 -0.851 RESID 11 (R): CB 30.783 30.783 30.380 0.403 RESID 12 (T): N 116.294 116.294 112.329 3.965 RESID 12 (T): HA 4.193 4.193 4.462 -0.269 RESID 12 (T): C 173.498 173.498 173.920 -0.422 RESID 12 (T): CA 61.491 61.491 61.183 0.308 RESID 12 (T): CB 69.706 69.706 70.314 -0.608 RESID 13 (A): N 127.117 127.117 124.334 2.783 RESID 13 (A): HA 4.221 4.221 4.381 -0.160 RESID 13 (A): C 176.874 176.874 176.363 0.511 RESID 13 (A): CA 52.023 52.023 52.466 -0.443 RESID 13 (A): CB 19.632 19.632 17.263 2.369 RESID 14 (F): N 118.798 118.798 119.253 -0.455 RESID 14 (F): HA 4.892 4.892 4.842 0.050 RESID 14 (F): C 176.653 176.653 176.428 0.225 RESID 14 (F): CA 56.134 56.134 56.614 -0.480 RESID 14 (F): CB 40.512 40.512 40.793 -0.281 RESID 15 (T): N 113.522 113.522 115.027 -1.505 RESID 15 (T): HA 4.426 4.426 4.659 -0.233 RESID 15 (T): C 175.371 175.371 175.471 -0.100 RESID 15 (T): CA 60.434 60.434 60.279 0.155 RESID 15 (T): CB 70.826 70.826 70.787 0.039 RESID 16 (S): N 116.611 116.611 116.509 0.102 RESID 16 (S): HA 3.862 3.862 4.298 -0.436 RESID 16 (S): C 176.742 176.742 175.746 0.996 RESID 16 (S): CA 62.165 62.165 60.299 1.866 RESID 16 (S): CB 61.908 61.908 62.797 -0.889 RESID 17 (E): N 120.901 120.901 119.545 1.356 RESID 17 (E): HA 3.943 3.943 4.094 -0.151 RESID 17 (E): C 178.802 178.802 178.030 0.772 RESID 17 (E): CA 60.081 60.081 59.038 1.043 RESID 17 (E): CB 29.106 29.106 29.540 -0.434 RESID 18 (Q): N 118.523 118.523 117.226 1.297 RESID 18 (Q): HA 3.746 3.746 4.130 -0.384 RESID 18 (Q): C 177.493 177.493 178.698 -1.205 RESID 18 (Q): CA 58.884 58.884 58.026 0.858 RESID 18 (Q): CB 28.058 28.058 29.092 -1.034 RESID 19 (L): N 117.349 117.349 118.993 -1.644 RESID 19 (L): HA 3.532 3.532 4.027 -0.495 RESID 19 (L): C 178.289 178.289 177.102 1.187 RESID 19 (L): CA 57.719 57.719 55.206 2.513 RESID 19 (L): CB 41.990 41.990 41.448 0.542 RESID 20 (L): N 118.800 118.800 120.469 -1.669 RESID 20 (L): HA 3.872 3.872 3.973 -0.101 RESID 20 (L): C 179.808 179.808 178.407 1.401 RESID 20 (L): CA 58.332 58.332 58.037 0.295 RESID 20 (L): CB 42.004 42.004 42.279 -0.275 RESID 21 (E): N 118.036 118.036 117.903 0.133 RESID 21 (E): HA 4.037 4.037 4.053 -0.016 RESID 21 (E): C 175.996 175.996 179.106 -3.110 RESID 21 (E): CA 58.410 58.410 58.957 -0.547 RESID 21 (E): CB 29.813 29.813 29.216 0.597 RESID 22 (L): N 121.854 121.854 118.575 3.279 RESID 22 (L): HA 3.486 3.486 3.853 -0.367 RESID 22 (L): CA 58.255 58.255 57.205 1.050 RESID 22 (L): CB 38.435 38.435 41.007 -2.572 RESID 23 (R): N 116.956 116.956 118.223 -1.267 RESID 23 (R): HA 3.925 3.925 4.290 -0.365 RESID 23 (R): CA 60.148 60.148 58.931 1.217 RESID 23 (R): CB 30.011 30.011 30.463 -0.452 RESID 24 (K): N 121.392 121.392 121.072 0.320 RESID 24 (K): HA 3.981 3.981 4.131 -0.150 RESID 24 (K): CA 59.709 59.709 59.695 0.014 RESID 24 (K): CB 32.442 32.442 32.438 0.004 RESID 25 (E): N 119.698 119.698 117.800 1.898 RESID 25 (E): HA 4.240 4.240 4.111 0.129 RESID 25 (E): C 178.495 178.495 178.483 0.012 RESID 25 (E): CA 58.763 58.763 58.278 0.485 RESID 25 (E): CB 28.715 28.715 29.428 -0.713 RESID 26 (F): N 121.062 121.062 120.020 1.042 RESID 26 (F): HA 4.631 4.631 4.339 0.292 RESID 26 (F): C 176.071 176.071 176.032 0.039 RESID 26 (F): CA 59.830 59.830 60.879 -1.049 RESID 26 (F): CB 39.581 39.581 39.103 0.478 RESID 27 (H): N 115.944 115.944 114.448 1.496 RESID 27 (H): HA 4.034 4.034 4.130 -0.096 RESID 27 (H): CA 58.231 58.231 55.915 2.316 RESID 27 (H): CB 29.096 29.096 29.166 -0.070 RESID 28 (C): N 113.854 113.854 115.739 -1.885 RESID 28 (C): C 175.913 175.913 174.862 1.051 RESID 28 (C): CA 51.047 51.047 58.538 -7.491 RESID 28 (C): CB 49.898 49.898 30.729 19.169 RESID 29 (K): N 121.350 121.350 124.017 -2.667 RESID 29 (K): HA 4.264 4.264 4.261 0.003 RESID 29 (K): C 172.365 172.365 177.163 -4.798 RESID 29 (K): CA 56.072 56.072 55.484 0.588 RESID 29 (K): CB 35.073 35.073 30.972 4.101 RESID 30 (K): N 117.744 117.744 122.862 -5.118 RESID 30 (K): HA 3.716 3.716 3.845 -0.129 RESID 30 (K): C 174.932 174.932 175.597 -0.665 RESID 30 (K): CA 55.928 55.928 58.773 -2.845 RESID 30 (K): CB 32.548 32.548 32.611 -0.063 RESID 31 (Y): N 113.437 113.437 113.105 0.332 RESID 31 (Y): HA 4.500 4.500 4.723 -0.223 RESID 31 (Y): CA 56.394 56.394 55.829 0.565 RESID 31 (Y): CB 41.161 41.161 40.041 1.120 RESID 32 (L): N 122.416 122.416 123.639 -1.223 RESID 32 (L): HA 4.621 4.621 4.409 0.212 RESID 32 (L): C 177.448 177.448 177.514 -0.066 RESID 32 (L): CA 52.785 52.785 54.800 -2.015 RESID 32 (L): CB 44.699 44.699 42.020 2.679 RESID 33 (S): N 119.021 119.021 119.566 -0.545 RESID 33 (S): HA 4.495 4.495 4.524 -0.029 RESID 33 (S): C 174.599 174.599 175.757 -1.158 RESID 33 (S): CA 56.591 56.591 58.486 -1.895 RESID 33 (S): CB 64.944 64.944 63.994 0.950 RESID 34 (L): N 121.555 121.555 122.679 -1.124 RESID 34 (L): HA 3.906 3.906 4.184 -0.278 RESID 34 (L): C 179.869 179.869 177.541 2.328 RESID 34 (L): CA 58.918 58.918 57.253 1.665 RESID 34 (L): CB 41.385 41.385 40.495 0.889 RESID 35 (T): N 113.629 113.629 114.761 -1.132 RESID 35 (T): HA 3.861 3.861 4.244 -0.383 RESID 35 (T): C 176.846 176.846 176.561 0.285 RESID 35 (T): CA 65.790 65.790 64.581 1.209 RESID 35 (T): CB 68.421 68.421 68.948 -0.527 RESID 36 (E): N 122.918 122.918 122.577 0.341 RESID 36 (E): HA 3.911 3.911 4.013 -0.102 RESID 36 (E): C 178.858 178.858 178.754 0.104 RESID 36 (E): CA 58.847 58.847 59.889 -1.042 RESID 36 (E): CB 30.538 30.538 29.194 1.344 RESID 37 (R): N 119.042 119.042 118.285 0.757 RESID 37 (R): HA 3.684 3.684 4.004 -0.320 RESID 37 (R): C 177.748 177.748 178.247 -0.499 RESID 37 (R): CA 60.036 60.036 58.884 1.152 RESID 37 (R): CB 30.812 30.812 30.150 0.662 RESID 38 (S): N 113.447 113.447 114.625 -1.178 RESID 38 (S): HA 4.004 4.004 4.194 -0.190 RESID 38 (S): C 176.517 176.517 176.168 0.349 RESID 38 (S): CA 61.804 61.804 60.832 0.972 RESID 38 (S): CB 62.810 62.810 63.016 -0.206 RESID 39 (Q): N 121.739 121.739 122.548 -0.809 RESID 39 (Q): HA 4.047 4.047 4.098 -0.051 RESID 39 (Q): C 178.889 178.889 178.621 0.268 RESID 39 (Q): CA 59.090 59.090 59.175 -0.085 RESID 39 (Q): CB 28.315 28.315 28.978 -0.663 RESID 40 (I): N 121.471 121.471 115.415 6.056 RESID 40 (I): HA 3.837 3.837 4.000 -0.163 RESID 40 (I): C 176.844 176.844 176.408 0.436 RESID 40 (I): CA 64.398 64.398 60.989 3.409 RESID 40 (I): CB 38.175 38.175 36.203 1.972 RESID 41 (A): N 121.897 121.897 121.449 0.448 RESID 41 (A): HA 3.594 3.594 4.226 -0.632 RESID 41 (A): C 179.238 179.238 178.913 0.325 RESID 41 (A): CA 55.926 55.926 54.261 1.665 RESID 41 (A): CB 17.584 17.584 19.984 -2.400 RESID 42 (H): N 114.139 114.139 119.795 -5.656 RESID 42 (H): HA 4.323 4.323 4.319 0.004 RESID 42 (H): C 178.003 178.003 177.650 0.353 RESID 42 (H): CA 58.745 58.745 59.272 -0.527 RESID 42 (H): CB 28.762 28.762 29.478 -0.716 RESID 43 (A): N 121.931 121.931 122.229 -0.298 RESID 43 (A): HA 3.992 3.992 3.808 0.184 RESID 43 (A): C 179.235 179.235 178.089 1.146 RESID 43 (A): CA 54.911 54.911 53.755 1.156 RESID 43 (A): CB 18.403 18.403 18.414 -0.011 RESID 44 (L): N 114.067 114.067 115.970 -1.903 RESID 44 (L): HA 4.239 4.239 4.383 -0.144 RESID 44 (L): C 175.891 175.891 176.218 -0.327 RESID 44 (L): CA 54.236 54.236 53.897 0.339 RESID 44 (L): CB 42.580 42.580 42.173 0.407 RESID 45 (K): N 116.940 116.940 117.048 -0.108 RESID 45 (K): HA 3.877 3.877 3.975 -0.098 RESID 45 (K): C 175.207 175.207 175.469 -0.262 RESID 45 (K): CA 57.254 57.254 57.451 -0.197 RESID 45 (K): CB 28.397 28.397 30.552 -2.155 RESID 46 (L): N 119.505 119.505 117.391 2.114 RESID 46 (L): HA 4.707 4.707 4.424 0.283 RESID 46 (L): C 175.958 175.958 175.702 0.256 RESID 46 (L): CA 52.339 52.339 52.760 -0.420 RESID 46 (L): CB 47.312 47.312 44.101 3.211 RESID 47 (S): N 114.844 114.844 114.633 0.211 RESID 47 (S): HA 4.641 4.641 4.468 0.173 RESID 47 (S): C 175.899 175.899 175.848 0.051 RESID 47 (S): CA 56.675 56.675 56.979 -0.304 RESID 47 (S): CB 64.911 64.911 64.535 0.376 RESID 48 (E): N 122.920 122.920 124.655 -1.735 RESID 48 (E): HA 3.595 3.595 4.093 -0.498 RESID 48 (E): C 178.430 178.430 178.189 0.241 RESID 48 (E): CA 61.115 61.115 59.422 1.693 RESID 48 (E): CB 29.010 29.010 29.720 -0.709 RESID 49 (V): N 118.053 118.053 119.068 -1.015 RESID 49 (V): HA 3.690 3.690 3.857 -0.167 RESID 49 (V): C 177.001 177.001 177.964 -0.963 RESID 49 (V): CA 65.753 65.753 66.122 -0.369 RESID 49 (V): CB 31.809 31.809 31.334 0.475 RESID 50 (Q): N 119.121 119.121 119.143 -0.022 RESID 50 (Q): HA 4.074 4.074 4.213 -0.139 RESID 50 (Q): C 179.480 179.480 179.257 0.223 RESID 50 (Q): CA 59.254 59.254 59.271 -0.017 RESID 50 (Q): CB 29.657 29.657 28.406 1.251 RESID 51 (V): N 118.983 118.983 119.205 -0.222 RESID 51 (V): HA 3.644 3.644 4.051 -0.407 RESID 51 (V): C 176.652 176.652 177.881 -1.229 RESID 51 (V): CA 67.421 67.421 66.726 0.695 RESID 51 (V): CB 32.160 32.160 31.008 1.152 RESID 52 (K): N 120.962 120.962 121.059 -0.097 RESID 52 (K): HA 4.167 4.167 4.213 -0.046 RESID 52 (K): C 179.592 179.592 179.423 0.169 RESID 52 (K): CA 59.948 59.948 59.805 0.143 RESID 52 (K): CB 33.291 33.291 32.060 1.231 RESID 53 (I): N 120.085 120.085 119.588 0.497 RESID 53 (I): HA 3.735 3.735 3.868 -0.133 RESID 53 (I): C 177.452 177.452 177.821 -0.369 RESID 53 (I): CA 64.226 64.226 64.846 -0.620 RESID 53 (I): CB 38.026 38.026 37.802 0.224 RESID 54 (W): N 122.169 122.169 122.917 -0.748 RESID 54 (W): HA 3.987 3.987 4.070 -0.083 RESID 54 (W): C 179.143 179.143 177.922 1.221 RESID 54 (W): CA 63.592 63.592 61.950 1.642 RESID 54 (W): CB 28.940 28.940 29.686 -0.746 RESID 55 (F): N 118.530 118.530 117.302 1.228 RESID 55 (F): HA 3.654 3.654 4.249 -0.595 RESID 55 (F): C 177.833 177.833 178.279 -0.446 RESID 55 (F): CA 63.202 63.202 62.806 0.396 RESID 55 (F): CB 39.539 39.539 39.167 0.372 RESID 56 (Q): N 118.313 118.313 119.009 -0.696 RESID 56 (Q): HA 3.889 3.889 4.024 -0.135 RESID 56 (Q): C 179.052 179.052 178.218 0.834 RESID 56 (Q): CA 59.485 59.485 58.987 0.498 RESID 56 (Q): CB 28.569 28.569 28.102 0.467 RESID 57 (N): N 119.607 119.607 118.843 0.764 RESID 57 (N): HA 4.281 4.281 4.317 -0.036 RESID 57 (N): C 177.385 177.385 177.704 -0.319 RESID 57 (N): CA 55.392 55.392 56.344 -0.952 RESID 57 (N): CB 37.833 37.833 38.253 -0.420 RESID 58 (E): N 124.516 124.516 120.268 4.248 RESID 58 (E): HA 3.361 3.361 3.890 -0.529 RESID 58 (E): C 179.522 179.522 178.381 1.141 RESID 58 (E): CA 58.287 58.287 58.047 0.240 RESID 58 (E): CB 27.532 27.532 28.831 -1.299 RESID 59 (R): N 118.692 118.692 120.229 -1.537 RESID 59 (R): HA 4.140 4.140 4.480 -0.340 RESID 59 (R): C 178.813 178.813 178.913 -0.100 RESID 59 (R): CA 60.913 60.913 59.777 1.136 RESID 59 (R): CB 31.691 31.691 30.524 1.167 RESID 60 (A): N 120.662 120.662 120.028 0.634 RESID 60 (A): HA 4.083 4.083 4.257 -0.174 RESID 60 (A): C 179.753 179.753 178.564 1.189 RESID 60 (A): CA 54.800 54.800 54.828 -0.028 RESID 60 (A): CB 17.898 17.898 18.508 -0.610 RESID 61 (K): N 118.620 118.620 118.411 0.209 RESID 61 (K): HA 3.841 3.841 4.036 -0.195 RESID 61 (K): C 177.994 177.994 178.940 -0.946 RESID 61 (K): CA 58.772 58.772 58.718 0.055 RESID 61 (K): CB 32.495 32.495 32.194 0.301 RESID 62 (W): N 120.517 120.517 122.605 -2.088 RESID 62 (W): HA 4.327 4.327 4.358 -0.031 RESID 62 (W): C 177.118 177.118 177.706 -0.588 RESID 62 (W): CA 59.336 59.336 61.472 -2.136 RESID 62 (W): CB 29.119 29.119 29.908 -0.789 RESID 63 (K): N 119.074 119.074 117.954 1.120 RESID 63 (K): HA 3.795 3.795 4.142 -0.347 RESID 63 (K): C 177.429 177.429 178.618 -1.189 RESID 63 (K): CA 58.089 58.089 59.003 -0.914 RESID 63 (K): CB 32.745 32.745 32.036 0.709 RESID 64 (R): N 118.825 118.825 117.629 1.196 RESID 64 (R): HA 4.084 4.084 4.254 -0.170 RESID 64 (R): C 177.231 177.231 178.049 -0.818 RESID 64 (R): CA 57.470 57.470 57.798 -0.328 RESID 64 (R): CB 30.278 30.278 30.382 -0.104 RESID 65 (I): N 120.523 120.523 118.769 1.754 RESID 65 (I): HA 3.873 3.873 3.736 0.137 RESID 65 (I): C 177.198 177.198 176.545 0.653 RESID 65 (I): CA 62.392 62.392 62.984 -0.592 RESID 65 (I): CB 38.398 38.398 37.836 0.562 RESID 66 (K): N 123.201 123.201 121.003 2.198 RESID 66 (K): HA 4.073 4.073 4.044 0.029 RESID 66 (K): C 176.387 176.387 176.746 -0.359 RESID 66 (K): CA 56.625 56.625 56.649 -0.024 RESID 66 (K): CB 32.364 32.364 30.024 2.340 RESID 67 (A): N 123.500 123.500 124.358 -0.858 RESID 67 (A): HA 4.202 4.202 4.101 0.101 RESID 67 (A): C 177.870 177.870 178.615 -0.745 RESID 67 (A): CA 52.583 52.583 54.098 -1.515 RESID 67 (A): CB 19.086 19.086 19.189 -0.103 RESID 68 (G): N 107.120 107.120 106.662 0.458 RESID 68 (G): C 173.688 173.688 173.879 -0.191 RESID 68 (G): CA 45.348 45.348 44.871 0.477 RESID 69 (N): N 118.671 118.671 121.386 -2.715 RESID 69 (N): HA 4.683 4.683 4.809 -0.126 RESID 69 (N): C 174.792 174.792 175.786 -0.994 RESID 69 (N): CA 53.009 53.009 53.728 -0.719 RESID 69 (N): CB 39.064 39.064 39.612 -0.548 RESID 70 (V): N 119.480 119.480 120.264 -0.784 RESID 70 (V): HA 4.130 4.130 3.966 0.164 RESID 70 (V): C 175.126 175.126 175.938 -0.812 RESID 70 (V): CA 62.091 62.091 64.456 -2.365 RESID 70 (V): CB 32.863 32.863 32.124 0.739 N HA C CA CB H RESID 4 (G): 0.735 ----- -0.150 -0.488 ----- ----- RESID 5 (G): -0.158 ----- -0.644 0.521 ----- ----- RESID 6 (K): -0.681 -0.024 -0.144 -0.834 -0.315 ----- RESID 7 (S): 1.836 -0.206 1.149 -0.191 -0.007 ----- RESID 8 (R): -1.465 0.259 0.348 -1.049 1.704 ----- RESID 9 (R): 2.152 -0.151 0.102 -0.350 -0.965 ----- RESID 10 (R): 2.566 -0.328 0.109 -0.026 0.418 ----- RESID 11 (R): -0.247 -0.070 0.504 -0.851 0.403 ----- RESID 12 (T): 3.965 -0.269 -0.422 0.308 -0.608 ----- RESID 13 (A): 2.783 -0.160 0.511 -0.443 2.369 ----- RESID 14 (F): -0.455 0.050 0.225 -0.480 -0.281 ----- RESID 15 (T): -1.505 -0.233 -0.100 0.155 0.039 ----- RESID 16 (S): 0.102 -0.436 0.996 1.866 -0.889 ----- RESID 17 (E): 1.356 -0.151 0.772 1.043 -0.434 ----- RESID 18 (Q): 1.297 -0.384 -1.205 0.858 -1.034 ----- RESID 19 (L): -1.644 -0.495 1.187 2.513 0.542 ----- RESID 20 (L): -1.669 -0.101 1.401 0.295 -0.275 ----- RESID 21 (E): 0.133 -0.016 -3.110 -0.547 0.597 ----- RESID 22 (L): 3.279 -0.367 ----- 1.050 -2.572 ----- RESID 23 (R): -1.267 -0.365 ----- 1.217 -0.452 ----- RESID 24 (K): 0.320 -0.150 ----- 0.014 0.004 ----- RESID 25 (E): 1.898 0.129 0.012 0.485 -0.713 ----- RESID 26 (F): 1.042 0.292 0.039 -1.049 0.478 ----- RESID 27 (H): 1.496 -0.096 ----- 2.316 -0.070 ----- RESID 28 (C): -1.885 ----- 1.051 -7.491 19.169 ----- RESID 29 (K): -2.667 0.003 -4.798 0.588 4.101 ----- RESID 30 (K): -5.118 -0.129 -0.665 -2.845 -0.063 ----- RESID 31 (Y): 0.332 -0.223 ----- 0.565 1.120 ----- RESID 32 (L): -1.223 0.212 -0.066 -2.015 2.679 ----- RESID 33 (S): -0.545 -0.029 -1.158 -1.895 0.950 ----- RESID 34 (L): -1.124 -0.278 2.328 1.665 0.889 ----- RESID 35 (T): -1.132 -0.383 0.285 1.209 -0.527 ----- RESID 36 (E): 0.341 -0.102 0.104 -1.042 1.344 ----- RESID 37 (R): 0.757 -0.320 -0.499 1.152 0.662 ----- RESID 38 (S): -1.178 -0.190 0.349 0.972 -0.206 ----- RESID 39 (Q): -0.809 -0.051 0.268 -0.085 -0.663 ----- RESID 40 (I): 6.056 -0.163 0.436 3.409 1.972 ----- RESID 41 (A): 0.448 -0.632 0.325 1.665 -2.400 ----- RESID 42 (H): -5.656 0.004 0.353 -0.527 -0.716 ----- RESID 43 (A): -0.298 0.184 1.146 1.156 -0.011 ----- RESID 44 (L): -1.903 -0.144 -0.327 0.339 0.407 ----- RESID 45 (K): -0.108 -0.098 -0.262 -0.197 -2.155 ----- RESID 46 (L): 2.114 0.283 0.256 -0.420 3.211 ----- RESID 47 (S): 0.211 0.173 0.051 -0.304 0.376 ----- RESID 48 (E): -1.735 -0.498 0.241 1.693 -0.709 ----- RESID 49 (V): -1.015 -0.167 -0.963 -0.369 0.475 ----- RESID 50 (Q): -0.022 -0.139 0.223 -0.017 1.251 ----- RESID 51 (V): -0.222 -0.407 -1.229 0.695 1.152 ----- RESID 52 (K): -0.097 -0.046 0.169 0.143 1.231 ----- RESID 53 (I): 0.497 -0.133 -0.369 -0.620 0.224 ----- RESID 54 (W): -0.748 -0.083 1.221 1.642 -0.746 ----- RESID 55 (F): 1.228 -0.595 -0.446 0.396 0.372 ----- RESID 56 (Q): -0.696 -0.135 0.834 0.498 0.467 ----- RESID 57 (N): 0.764 -0.036 -0.319 -0.952 -0.420 ----- RESID 58 (E): 4.248 -0.529 1.141 0.240 -1.299 ----- RESID 59 (R): -1.537 -0.340 -0.100 1.136 1.167 ----- RESID 60 (A): 0.634 -0.174 1.189 -0.028 -0.610 ----- RESID 61 (K): 0.209 -0.195 -0.946 0.055 0.301 ----- RESID 62 (W): -2.088 -0.031 -0.588 -2.136 -0.789 ----- RESID 63 (K): 1.120 -0.347 -1.189 -0.914 0.709 ----- RESID 64 (R): 1.196 -0.170 -0.818 -0.328 -0.104 ----- RESID 65 (I): 1.754 0.137 0.653 -0.592 0.562 ----- RESID 66 (K): 2.198 0.029 -0.359 -0.024 2.340 ----- RESID 67 (A): -0.858 0.101 -0.745 -1.515 -0.103 ----- RESID 68 (G): 0.458 ----- -0.191 0.477 ----- ----- RESID 69 (N): -2.715 -0.126 -0.994 -0.719 -0.548 ----- RESID 70 (V): -0.784 0.164 -0.812 -2.365 0.739 ----- DATA CS_STAT_INFO N RMS: 1.914 ppm Count: 67 Average Difference: -0.064 +/- 1.928 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 66 Average Difference: 0.139 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 63 Average Difference: 0.047 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.464 ppm Count: 68 Average Difference: 0.010 +/- 1.475 ppm DATA CS_STAT_INFO CB RMS: 2.665 ppm Count: 65 Average Difference: -0.506 +/- 2.637 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.365 4.365 4.498 -0.133 RESID 3 (P): C 177.410 177.410 176.251 1.159 RESID 3 (P): CA 63.261 63.261 62.311 0.950 RESID 3 (P): CB 31.782 31.782 32.608 -0.826 RESID 4 (G): N 109.481 109.481 106.842 2.639 RESID 4 (G): C 173.688 173.688 174.407 -0.719 RESID 4 (G): CA 45.075 45.075 45.039 0.036 RESID 5 (G): N 108.665 108.665 111.036 -2.371 RESID 5 (G): C 174.231 174.231 173.715 0.516 RESID 5 (G): CA 45.382 45.382 44.643 0.739 RESID 6 (K): N 120.860 120.860 119.747 1.113 RESID 6 (K): HA 4.256 4.256 4.354 -0.098 RESID 6 (K): C 176.715 176.715 176.069 0.646 RESID 6 (K): CA 56.292 56.292 56.204 0.088 RESID 6 (K): CB 32.806 32.806 33.028 -0.222 RESID 7 (S): N 116.762 116.762 113.942 2.820 RESID 7 (S): HA 4.344 4.344 4.109 0.235 RESID 7 (S): C 174.437 174.437 173.624 0.813 RESID 7 (S): CA 58.373 58.373 59.265 -0.892 RESID 7 (S): CB 63.557 63.557 62.652 0.905 RESID 8 (R): N 123.315 123.315 121.831 1.484 RESID 8 (R): HA 4.263 4.263 4.232 0.031 RESID 8 (R): C 176.017 176.017 176.260 -0.243 RESID 8 (R): CA 55.951 55.951 56.258 -0.307 RESID 8 (R): CB 30.533 30.533 30.322 0.211 RESID 9 (R): N 122.423 122.423 121.501 0.922 RESID 9 (R): HA 4.228 4.228 4.020 0.208 RESID 9 (R): C 176.001 176.001 175.418 0.583 RESID 9 (R): CA 55.936 55.936 55.671 0.265 RESID 9 (R): CB 30.625 30.625 31.267 -0.642 RESID 10 (R): N 123.297 123.297 123.583 -0.286 RESID 10 (R): HA 4.249 4.249 4.242 0.007 RESID 10 (R): C 176.008 176.008 176.089 -0.081 RESID 10 (R): CA 55.866 55.866 56.898 -1.032 RESID 10 (R): CB 30.716 30.716 30.871 -0.155 RESID 11 (R): N 123.308 123.308 121.774 1.534 RESID 11 (R): HA 4.312 4.312 4.847 -0.535 RESID 11 (R): C 176.115 176.115 175.189 0.926 RESID 11 (R): CA 56.079 56.079 55.014 1.065 RESID 11 (R): CB 30.783 30.783 31.915 -1.132 RESID 12 (T): N 116.294 116.294 115.137 1.157 RESID 12 (T): HA 4.193 4.193 4.566 -0.373 RESID 12 (T): C 173.498 173.498 173.872 -0.374 RESID 12 (T): CA 61.491 61.491 61.589 -0.098 RESID 12 (T): CB 69.706 69.706 70.818 -1.112 RESID 13 (A): N 127.117 127.117 126.347 0.770 RESID 13 (A): HA 4.221 4.221 4.499 -0.278 RESID 13 (A): C 176.874 176.874 176.293 0.581 RESID 13 (A): CA 52.023 52.023 52.814 -0.791 RESID 13 (A): CB 19.632 19.632 18.553 1.079 RESID 14 (F): N 118.798 118.798 125.437 -6.639 RESID 14 (F): HA 4.892 4.892 5.122 -0.230 RESID 14 (F): C 176.653 176.653 175.981 0.672 RESID 14 (F): CA 56.134 56.134 56.306 -0.172 RESID 14 (F): CB 40.512 40.512 42.944 -2.433 RESID 15 (T): N 113.522 113.522 114.711 -1.189 RESID 15 (T): HA 4.426 4.426 4.631 -0.205 RESID 15 (T): C 175.371 175.371 175.950 -0.579 RESID 15 (T): CA 60.434 60.434 60.860 -0.426 RESID 15 (T): CB 70.826 70.826 70.396 0.430 RESID 16 (S): N 116.611 116.611 115.707 0.904 RESID 16 (S): HA 3.862 3.862 4.265 -0.403 RESID 16 (S): C 176.742 176.742 175.751 0.991 RESID 16 (S): CA 62.165 62.165 61.048 1.117 RESID 16 (S): CB 61.908 61.908 62.690 -0.782 RESID 17 (E): N 120.901 120.901 120.957 -0.056 RESID 17 (E): HA 3.943 3.943 4.082 -0.139 RESID 17 (E): C 178.802 178.802 178.221 0.581 RESID 17 (E): CA 60.081 60.081 59.125 0.956 RESID 17 (E): CB 29.106 29.106 29.541 -0.435 RESID 18 (Q): N 118.523 118.523 117.925 0.598 RESID 18 (Q): HA 3.746 3.746 4.013 -0.267 RESID 18 (Q): C 177.493 177.493 178.565 -1.072 RESID 18 (Q): CA 58.884 58.884 58.380 0.504 RESID 18 (Q): CB 28.058 28.058 28.930 -0.872 RESID 19 (L): N 117.349 117.349 118.157 -0.808 RESID 19 (L): HA 3.532 3.532 3.891 -0.359 RESID 19 (L): C 178.289 178.289 177.962 0.327 RESID 19 (L): CA 57.719 57.719 56.225 1.494 RESID 19 (L): CB 41.990 41.990 41.694 0.296 RESID 20 (L): N 118.800 118.800 120.107 -1.307 RESID 20 (L): HA 3.872 3.872 4.111 -0.239 RESID 20 (L): C 179.808 179.808 178.766 1.042 RESID 20 (L): CA 58.332 58.332 57.199 1.133 RESID 20 (L): CB 42.004 42.004 42.309 -0.305 RESID 21 (E): N 118.036 118.036 119.806 -1.770 RESID 21 (E): HA 4.037 4.037 3.899 0.138 RESID 21 (E): C 175.996 175.996 178.815 -2.819 RESID 21 (E): CA 58.410 58.410 59.636 -1.226 RESID 21 (E): CB 29.813 29.813 29.300 0.513 RESID 22 (L): N 121.854 121.854 118.280 3.574 RESID 22 (L): HA 3.486 3.486 4.015 -0.529 RESID 22 (L): CA 58.255 58.255 57.552 0.703 RESID 22 (L): CB 38.435 38.435 40.913 -2.478 RESID 23 (R): N 116.956 116.956 117.182 -0.226 RESID 23 (R): HA 3.925 3.925 4.207 -0.282 RESID 23 (R): CA 60.148 60.148 58.768 1.380 RESID 23 (R): CB 30.011 30.011 30.117 -0.106 RESID 24 (K): N 121.392 121.392 119.250 2.142 RESID 24 (K): HA 3.981 3.981 3.955 0.026 RESID 24 (K): CA 59.709 59.709 57.908 1.801 RESID 24 (K): CB 32.442 32.442 32.556 -0.114 RESID 25 (E): N 119.698 119.698 120.047 -0.349 RESID 25 (E): HA 4.240 4.240 4.071 0.169 RESID 25 (E): C 178.495 178.495 179.365 -0.870 RESID 25 (E): CA 58.763 58.763 59.170 -0.407 RESID 25 (E): CB 28.715 28.715 29.301 -0.586 RESID 26 (F): N 121.062 121.062 119.469 1.593 RESID 26 (F): HA 4.631 4.631 4.097 0.534 RESID 26 (F): C 176.071 176.071 175.643 0.428 RESID 26 (F): CA 59.830 59.830 60.159 -0.329 RESID 26 (F): CB 39.581 39.581 39.242 0.339 RESID 27 (H): N 115.944 115.944 112.585 3.359 RESID 27 (H): HA 4.034 4.034 4.533 -0.499 RESID 27 (H): CA 58.231 58.231 54.309 3.922 RESID 27 (H): CB 29.096 29.096 29.438 -0.342 RESID 28 (C): N 113.854 113.854 119.975 -6.121 RESID 28 (C): C 175.913 175.913 175.049 0.864 RESID 28 (C): CA 51.047 51.047 61.948 -10.901 RESID 28 (C): CB 49.898 49.898 29.227 20.671 RESID 29 (K): N 121.350 121.350 119.671 1.679 RESID 29 (K): HA 4.264 4.264 4.358 -0.094 RESID 29 (K): C 172.365 172.365 175.972 -3.607 RESID 29 (K): CA 56.072 56.072 55.381 0.691 RESID 29 (K): CB 35.073 35.073 34.241 0.832 RESID 30 (K): N 117.744 117.744 122.669 -4.925 RESID 30 (K): HA 3.716 3.716 4.015 -0.299 RESID 30 (K): C 174.932 174.932 176.390 -1.458 RESID 30 (K): CA 55.928 55.928 57.900 -1.972 RESID 30 (K): CB 32.548 32.548 32.129 0.419 RESID 31 (Y): N 113.437 113.437 114.562 -1.125 RESID 31 (Y): HA 4.500 4.500 4.639 -0.139 RESID 31 (Y): CA 56.394 56.394 56.009 0.385 RESID 31 (Y): CB 41.161 41.161 39.742 1.419 RESID 32 (L): N 122.416 122.416 123.739 -1.323 RESID 32 (L): HA 4.621 4.621 4.601 0.020 RESID 32 (L): C 177.448 177.448 176.638 0.810 RESID 32 (L): CA 52.785 52.785 54.199 -1.414 RESID 32 (L): CB 44.699 44.699 43.492 1.207 RESID 33 (S): N 119.021 119.021 119.332 -0.311 RESID 33 (S): HA 4.495 4.495 4.466 0.029 RESID 33 (S): C 174.599 174.599 176.052 -1.453 RESID 33 (S): CA 56.591 56.591 58.632 -2.041 RESID 33 (S): CB 64.944 64.944 63.871 1.073 RESID 34 (L): N 121.555 121.555 123.556 -2.001 RESID 34 (L): HA 3.906 3.906 4.179 -0.273 RESID 34 (L): C 179.869 179.869 179.241 0.628 RESID 34 (L): CA 58.918 58.918 58.707 0.211 RESID 34 (L): CB 41.385 41.385 41.700 -0.315 RESID 35 (T): N 113.629 113.629 114.625 -0.996 RESID 35 (T): HA 3.861 3.861 3.969 -0.108 RESID 35 (T): C 176.846 176.846 176.426 0.420 RESID 35 (T): CA 65.790 65.790 66.853 -1.063 RESID 35 (T): CB 68.421 68.421 68.419 0.002 RESID 36 (E): N 122.918 122.918 120.315 2.603 RESID 36 (E): HA 3.911 3.911 4.050 -0.139 RESID 36 (E): C 178.858 178.858 178.914 -0.056 RESID 36 (E): CA 58.847 58.847 59.226 -0.379 RESID 36 (E): CB 30.538 30.538 28.544 1.994 RESID 37 (R): N 119.042 119.042 118.754 0.288 RESID 37 (R): HA 3.684 3.684 3.908 -0.224 RESID 37 (R): C 177.748 177.748 178.584 -0.836 RESID 37 (R): CA 60.036 60.036 58.902 1.134 RESID 37 (R): CB 30.812 30.812 30.189 0.624 RESID 38 (S): N 113.447 113.447 115.441 -1.994 RESID 38 (S): HA 4.004 4.004 4.094 -0.090 RESID 38 (S): C 176.517 176.517 176.426 0.091 RESID 38 (S): CA 61.804 61.804 61.842 -0.038 RESID 38 (S): CB 62.810 62.810 62.938 -0.128 RESID 39 (Q): N 121.739 121.739 120.766 0.973 RESID 39 (Q): HA 4.047 4.047 4.037 0.010 RESID 39 (Q): C 178.889 178.889 178.738 0.151 RESID 39 (Q): CA 59.090 59.090 59.042 0.048 RESID 39 (Q): CB 28.315 28.315 28.807 -0.492 RESID 40 (I): N 121.471 121.471 118.208 3.263 RESID 40 (I): HA 3.837 3.837 3.823 0.014 RESID 40 (I): C 176.844 176.844 178.212 -1.368 RESID 40 (I): CA 64.398 64.398 62.226 2.172 RESID 40 (I): CB 38.175 38.175 35.971 2.204 RESID 41 (A): N 121.897 121.897 123.763 -1.866 RESID 41 (A): HA 3.594 3.594 3.989 -0.395 RESID 41 (A): C 179.238 179.238 179.269 -0.031 RESID 41 (A): CA 55.926 55.926 55.148 0.778 RESID 41 (A): CB 17.584 17.584 18.116 -0.532 RESID 42 (H): N 114.139 114.139 119.672 -5.533 RESID 42 (H): HA 4.323 4.323 4.372 -0.049 RESID 42 (H): C 178.003 178.003 178.239 -0.236 RESID 42 (H): CA 58.745 58.745 59.405 -0.660 RESID 42 (H): CB 28.762 28.762 29.927 -1.165 RESID 43 (A): N 121.931 121.931 122.785 -0.854 RESID 43 (A): HA 3.992 3.992 4.171 -0.179 RESID 43 (A): C 179.235 179.235 177.805 1.430 RESID 43 (A): CA 54.911 54.911 54.688 0.223 RESID 43 (A): CB 18.403 18.403 18.587 -0.184 RESID 44 (L): N 114.067 114.067 115.368 -1.301 RESID 44 (L): HA 4.239 4.239 4.455 -0.216 RESID 44 (L): C 175.891 175.891 176.325 -0.434 RESID 44 (L): CA 54.236 54.236 53.378 0.858 RESID 44 (L): CB 42.580 42.580 42.562 0.018 RESID 45 (K): N 116.940 116.940 117.977 -1.037 RESID 45 (K): HA 3.877 3.877 3.739 0.138 RESID 45 (K): C 175.207 175.207 175.839 -0.632 RESID 45 (K): CA 57.254 57.254 57.156 0.098 RESID 45 (K): CB 28.397 28.397 31.241 -2.844 RESID 46 (L): N 119.505 119.505 118.957 0.548 RESID 46 (L): HA 4.707 4.707 4.411 0.296 RESID 46 (L): C 175.958 175.958 176.443 -0.485 RESID 46 (L): CA 52.339 52.339 53.998 -1.659 RESID 46 (L): CB 47.312 47.312 43.477 3.835 RESID 47 (S): N 114.844 114.844 114.387 0.457 RESID 47 (S): HA 4.641 4.641 4.552 0.089 RESID 47 (S): C 175.899 175.899 176.134 -0.235 RESID 47 (S): CA 56.675 56.675 57.882 -1.206 RESID 47 (S): CB 64.911 64.911 64.570 0.341 RESID 48 (E): N 122.920 122.920 123.422 -0.502 RESID 48 (E): HA 3.595 3.595 3.996 -0.401 RESID 48 (E): C 178.430 178.430 178.647 -0.217 RESID 48 (E): CA 61.115 61.115 60.199 0.916 RESID 48 (E): CB 29.010 29.010 29.395 -0.385 RESID 49 (V): N 118.053 118.053 119.185 -1.132 RESID 49 (V): HA 3.690 3.690 3.805 -0.115 RESID 49 (V): C 177.001 177.001 178.073 -1.072 RESID 49 (V): CA 65.753 65.753 66.129 -0.377 RESID 49 (V): CB 31.809 31.809 31.095 0.714 RESID 50 (Q): N 119.121 119.121 118.902 0.219 RESID 50 (Q): HA 4.074 4.074 4.162 -0.088 RESID 50 (Q): C 179.480 179.480 178.964 0.516 RESID 50 (Q): CA 59.254 59.254 59.227 0.028 RESID 50 (Q): CB 29.657 29.657 28.366 1.291 RESID 51 (V): N 118.983 118.983 119.580 -0.597 RESID 51 (V): HA 3.644 3.644 4.070 -0.426 RESID 51 (V): C 176.652 176.652 178.109 -1.457 RESID 51 (V): CA 67.421 67.421 66.258 1.163 RESID 51 (V): CB 32.160 32.160 30.693 1.467 RESID 52 (K): N 120.962 120.962 121.237 -0.275 RESID 52 (K): HA 4.167 4.167 4.073 0.094 RESID 52 (K): C 179.592 179.592 179.299 0.293 RESID 52 (K): CA 59.948 59.948 60.164 -0.216 RESID 52 (K): CB 33.291 33.291 32.371 0.920 RESID 53 (I): N 120.085 120.085 118.746 1.339 RESID 53 (I): HA 3.735 3.735 3.808 -0.073 RESID 53 (I): C 177.452 177.452 178.032 -0.580 RESID 53 (I): CA 64.226 64.226 64.884 -0.658 RESID 53 (I): CB 38.026 38.026 37.829 0.197 RESID 54 (W): N 122.169 122.169 122.717 -0.548 RESID 54 (W): HA 3.987 3.987 4.138 -0.151 RESID 54 (W): C 179.143 179.143 177.879 1.264 RESID 54 (W): CA 63.592 63.592 62.130 1.462 RESID 54 (W): CB 28.940 28.940 29.768 -0.828 RESID 55 (F): N 118.530 118.530 117.812 0.718 RESID 55 (F): HA 3.654 3.654 4.341 -0.687 RESID 55 (F): C 177.833 177.833 178.450 -0.617 RESID 55 (F): CA 63.202 63.202 62.690 0.513 RESID 55 (F): CB 39.539 39.539 38.896 0.643 RESID 56 (Q): N 118.313 118.313 119.280 -0.967 RESID 56 (Q): HA 3.889 3.889 4.045 -0.156 RESID 56 (Q): C 179.052 179.052 178.236 0.816 RESID 56 (Q): CA 59.485 59.485 59.105 0.381 RESID 56 (Q): CB 28.569 28.569 28.137 0.432 RESID 57 (N): N 119.607 119.607 118.946 0.661 RESID 57 (N): HA 4.281 4.281 4.396 -0.115 RESID 57 (N): C 177.385 177.385 177.736 -0.351 RESID 57 (N): CA 55.392 55.392 56.332 -0.940 RESID 57 (N): CB 37.833 37.833 38.346 -0.513 RESID 58 (E): N 124.516 124.516 120.744 3.772 RESID 58 (E): HA 3.361 3.361 3.760 -0.399 RESID 58 (E): C 179.522 179.522 178.212 1.310 RESID 58 (E): CA 58.287 58.287 58.921 -0.634 RESID 58 (E): CB 27.532 27.532 28.976 -1.444 RESID 59 (R): N 118.692 118.692 120.336 -1.644 RESID 59 (R): HA 4.140 4.140 4.415 -0.275 RESID 59 (R): C 178.813 178.813 178.748 0.065 RESID 59 (R): CA 60.913 60.913 59.517 1.396 RESID 59 (R): CB 31.691 31.691 30.429 1.262 RESID 60 (A): N 120.662 120.662 120.765 -0.103 RESID 60 (A): HA 4.083 4.083 4.150 -0.067 RESID 60 (A): C 179.753 179.753 179.136 0.617 RESID 60 (A): CA 54.800 54.800 55.177 -0.377 RESID 60 (A): CB 17.898 17.898 18.270 -0.371 RESID 61 (K): N 118.620 118.620 118.756 -0.136 RESID 61 (K): HA 3.841 3.841 4.001 -0.160 RESID 61 (K): C 177.994 177.994 179.046 -1.052 RESID 61 (K): CA 58.772 58.772 58.811 -0.039 RESID 61 (K): CB 32.495 32.495 32.062 0.433 RESID 62 (W): N 120.517 120.517 122.066 -1.549 RESID 62 (W): HA 4.327 4.327 4.342 -0.015 RESID 62 (W): C 177.118 177.118 178.525 -1.407 RESID 62 (W): CA 59.336 59.336 61.301 -1.965 RESID 62 (W): CB 29.119 29.119 29.873 -0.754 RESID 63 (K): N 119.074 119.074 118.322 0.752 RESID 63 (K): HA 3.795 3.795 4.196 -0.401 RESID 63 (K): C 177.429 177.429 178.970 -1.541 RESID 63 (K): CA 58.089 58.089 59.365 -1.276 RESID 63 (K): CB 32.745 32.745 32.108 0.637 RESID 64 (R): N 118.825 118.825 118.565 0.260 RESID 64 (R): HA 4.084 4.084 4.186 -0.102 RESID 64 (R): C 177.231 177.231 178.497 -1.266 RESID 64 (R): CA 57.470 57.470 58.346 -0.876 RESID 64 (R): CB 30.278 30.278 30.472 -0.194 RESID 65 (I): N 120.523 120.523 119.939 0.584 RESID 65 (I): HA 3.873 3.873 3.712 0.161 RESID 65 (I): C 177.198 177.198 176.831 0.367 RESID 65 (I): CA 62.392 62.392 63.287 -0.895 RESID 65 (I): CB 38.398 38.398 36.962 1.436 RESID 66 (K): N 123.201 123.201 119.054 4.147 RESID 66 (K): HA 4.073 4.073 4.104 -0.031 RESID 66 (K): C 176.387 176.387 176.217 0.170 RESID 66 (K): CA 56.625 56.625 56.664 -0.039 RESID 66 (K): CB 32.364 32.364 31.988 0.376 RESID 67 (A): N 123.500 123.500 121.719 1.781 RESID 67 (A): HA 4.202 4.202 4.019 0.183 RESID 67 (A): C 177.870 177.870 177.406 0.464 RESID 67 (A): CA 52.583 52.583 52.503 0.080 RESID 67 (A): CB 19.086 19.086 17.784 1.302 RESID 68 (G): N 107.120 107.120 108.375 -1.255 RESID 68 (G): C 173.688 173.688 173.503 0.185 RESID 68 (G): CA 45.348 45.348 45.136 0.212 RESID 69 (N): N 118.671 118.671 122.232 -3.561 RESID 69 (N): HA 4.683 4.683 4.790 -0.107 RESID 69 (N): C 174.792 174.792 175.212 -0.420 RESID 69 (N): CA 53.009 53.009 53.842 -0.833 RESID 69 (N): CB 39.064 39.064 39.143 -0.079 RESID 70 (V): N 119.480 119.480 114.744 4.736 RESID 70 (V): HA 4.130 4.130 3.777 0.353 RESID 70 (V): C 175.126 175.126 174.615 0.511 RESID 70 (V): CA 62.091 62.091 63.789 -1.698 RESID 70 (V): CB 32.863 32.863 30.052 2.811 N HA C CA CB H RESID 4 (G): 2.639 ----- -0.719 0.036 ----- ----- RESID 5 (G): -2.371 ----- 0.516 0.739 ----- ----- RESID 6 (K): 1.113 -0.098 0.646 0.088 -0.222 ----- RESID 7 (S): 2.820 0.235 0.813 -0.892 0.905 ----- RESID 8 (R): 1.484 0.031 -0.243 -0.307 0.211 ----- RESID 9 (R): 0.922 0.208 0.583 0.265 -0.642 ----- RESID 10 (R): -0.286 0.007 -0.081 -1.032 -0.155 ----- RESID 11 (R): 1.534 -0.535 0.926 1.065 -1.132 ----- RESID 12 (T): 1.157 -0.373 -0.374 -0.098 -1.112 ----- RESID 13 (A): 0.770 -0.278 0.581 -0.791 1.079 ----- RESID 14 (F): -6.639 -0.230 0.672 -0.172 -2.433 ----- RESID 15 (T): -1.189 -0.205 -0.579 -0.426 0.430 ----- RESID 16 (S): 0.904 -0.403 0.991 1.117 -0.782 ----- RESID 17 (E): -0.056 -0.139 0.581 0.956 -0.435 ----- RESID 18 (Q): 0.598 -0.267 -1.072 0.504 -0.872 ----- RESID 19 (L): -0.808 -0.359 0.327 1.494 0.296 ----- RESID 20 (L): -1.307 -0.239 1.042 1.133 -0.305 ----- RESID 21 (E): -1.770 0.138 -2.819 -1.226 0.513 ----- RESID 22 (L): 3.574 -0.529 ----- 0.703 -2.478 ----- RESID 23 (R): -0.226 -0.282 ----- 1.380 -0.106 ----- RESID 24 (K): 2.142 0.026 ----- 1.801 -0.114 ----- RESID 25 (E): -0.349 0.169 -0.870 -0.407 -0.586 ----- RESID 26 (F): 1.593 0.534 0.428 -0.329 0.339 ----- RESID 27 (H): 3.359 -0.499 ----- 3.922 -0.342 ----- RESID 28 (C): -6.121 ----- 0.864 -10.901 20.671 ----- RESID 29 (K): 1.679 -0.094 -3.607 0.691 0.832 ----- RESID 30 (K): -4.925 -0.299 -1.458 -1.972 0.419 ----- RESID 31 (Y): -1.125 -0.139 ----- 0.385 1.419 ----- RESID 32 (L): -1.323 0.020 0.810 -1.414 1.207 ----- RESID 33 (S): -0.311 0.029 -1.453 -2.041 1.073 ----- RESID 34 (L): -2.001 -0.273 0.628 0.211 -0.315 ----- RESID 35 (T): -0.996 -0.108 0.420 -1.063 0.002 ----- RESID 36 (E): 2.603 -0.139 -0.056 -0.379 1.994 ----- RESID 37 (R): 0.288 -0.224 -0.836 1.134 0.624 ----- RESID 38 (S): -1.994 -0.090 0.091 -0.038 -0.128 ----- RESID 39 (Q): 0.973 0.010 0.151 0.048 -0.492 ----- RESID 40 (I): 3.263 0.014 -1.368 2.172 2.204 ----- RESID 41 (A): -1.866 -0.395 -0.031 0.778 -0.532 ----- RESID 42 (H): -5.533 -0.049 -0.236 -0.660 -1.165 ----- RESID 43 (A): -0.854 -0.179 1.430 0.223 -0.184 ----- RESID 44 (L): -1.301 -0.216 -0.434 0.858 0.018 ----- RESID 45 (K): -1.037 0.138 -0.632 0.098 -2.844 ----- RESID 46 (L): 0.548 0.296 -0.485 -1.659 3.835 ----- RESID 47 (S): 0.457 0.089 -0.235 -1.206 0.341 ----- RESID 48 (E): -0.502 -0.401 -0.217 0.916 -0.385 ----- RESID 49 (V): -1.132 -0.115 -1.072 -0.377 0.714 ----- RESID 50 (Q): 0.219 -0.088 0.516 0.028 1.291 ----- RESID 51 (V): -0.597 -0.426 -1.457 1.163 1.467 ----- RESID 52 (K): -0.275 0.094 0.293 -0.216 0.920 ----- RESID 53 (I): 1.339 -0.073 -0.580 -0.658 0.197 ----- RESID 54 (W): -0.548 -0.151 1.264 1.462 -0.828 ----- RESID 55 (F): 0.718 -0.687 -0.617 0.513 0.643 ----- RESID 56 (Q): -0.967 -0.156 0.816 0.381 0.432 ----- RESID 57 (N): 0.661 -0.115 -0.351 -0.940 -0.513 ----- RESID 58 (E): 3.772 -0.399 1.310 -0.634 -1.444 ----- RESID 59 (R): -1.644 -0.275 0.065 1.396 1.262 ----- RESID 60 (A): -0.103 -0.067 0.617 -0.377 -0.371 ----- RESID 61 (K): -0.136 -0.160 -1.052 -0.039 0.433 ----- RESID 62 (W): -1.549 -0.015 -1.407 -1.965 -0.754 ----- RESID 63 (K): 0.752 -0.401 -1.541 -1.276 0.637 ----- RESID 64 (R): 0.260 -0.102 -1.266 -0.876 -0.194 ----- RESID 65 (I): 0.584 0.161 0.367 -0.895 1.436 ----- RESID 66 (K): 4.147 -0.031 0.170 -0.039 0.376 ----- RESID 67 (A): 1.781 0.183 0.464 0.080 1.302 ----- RESID 68 (G): -1.255 ----- 0.185 0.212 ----- ----- RESID 69 (N): -3.561 -0.107 -0.420 -0.833 -0.079 ----- RESID 70 (V): 4.736 0.353 0.511 -1.698 2.811 ----- DATA CS_STAT_INFO N RMS: 2.217 ppm Count: 67 Average Difference: 0.049 +/- 2.233 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 66 Average Difference: 0.120 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 63 Average Difference: 0.116 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 1.700 ppm Count: 68 Average Difference: 0.131 +/- 1.707 ppm DATA CS_STAT_INFO CB RMS: 2.805 ppm Count: 65 Average Difference: -0.455 +/- 2.789 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.365 4.365 4.557 -0.192 RESID 3 (P): C 177.410 177.410 176.293 1.117 RESID 3 (P): CA 63.261 63.261 62.789 0.471 RESID 3 (P): CB 31.782 31.782 32.898 -1.116 RESID 4 (G): N 109.481 109.481 106.512 2.969 RESID 4 (G): C 173.688 173.688 174.557 -0.869 RESID 4 (G): CA 45.075 45.075 45.220 -0.145 RESID 5 (G): N 108.665 108.665 109.826 -1.161 RESID 5 (G): C 174.231 174.231 173.514 0.717 RESID 5 (G): CA 45.382 45.382 44.949 0.433 RESID 6 (K): N 120.860 120.860 121.711 -0.851 RESID 6 (K): HA 4.256 4.256 4.486 -0.230 RESID 6 (K): C 176.715 176.715 175.546 1.169 RESID 6 (K): CA 56.292 56.292 56.173 0.119 RESID 6 (K): CB 32.806 32.806 32.757 0.049 RESID 7 (S): N 116.762 116.762 116.540 0.222 RESID 7 (S): HA 4.344 4.344 4.821 -0.477 RESID 7 (S): C 174.437 174.437 173.175 1.262 RESID 7 (S): CA 58.373 58.373 57.590 0.783 RESID 7 (S): CB 63.557 63.557 64.912 -1.355 RESID 8 (R): N 123.315 123.315 121.739 1.576 RESID 8 (R): HA 4.263 4.263 4.746 -0.483 RESID 8 (R): C 176.017 176.017 175.440 0.577 RESID 8 (R): CA 55.951 55.951 55.630 0.321 RESID 8 (R): CB 30.533 30.533 31.463 -0.930 RESID 9 (R): N 122.423 122.423 123.021 -0.598 RESID 9 (R): HA 4.228 4.228 4.613 -0.385 RESID 9 (R): C 176.001 176.001 175.538 0.463 RESID 9 (R): CA 55.936 55.936 55.848 0.088 RESID 9 (R): CB 30.625 30.625 32.123 -1.498 RESID 10 (R): N 123.297 123.297 120.161 3.136 RESID 10 (R): HA 4.249 4.249 4.618 -0.369 RESID 10 (R): C 176.008 176.008 175.035 0.973 RESID 10 (R): CA 55.866 55.866 55.394 0.472 RESID 10 (R): CB 30.716 30.716 31.750 -1.034 RESID 11 (R): N 123.308 123.308 118.090 5.218 RESID 11 (R): HA 4.312 4.312 4.255 0.057 RESID 11 (R): C 176.115 176.115 174.281 1.834 RESID 11 (R): CA 56.079 56.079 54.835 1.244 RESID 11 (R): CB 30.783 30.783 32.758 -1.974 RESID 12 (T): N 116.294 116.294 115.776 0.518 RESID 12 (T): HA 4.193 4.193 4.648 -0.455 RESID 12 (T): C 173.498 173.498 173.268 0.230 RESID 12 (T): CA 61.491 61.491 61.738 -0.247 RESID 12 (T): CB 69.706 69.706 71.720 -2.014 RESID 13 (A): N 127.117 127.117 125.964 1.153 RESID 13 (A): HA 4.221 4.221 4.541 -0.320 RESID 13 (A): C 176.874 176.874 176.349 0.525 RESID 13 (A): CA 52.023 52.023 52.816 -0.794 RESID 13 (A): CB 19.632 19.632 18.017 1.615 RESID 14 (F): N 118.798 118.798 124.529 -5.731 RESID 14 (F): HA 4.892 4.892 5.256 -0.364 RESID 14 (F): C 176.653 176.653 176.156 0.497 RESID 14 (F): CA 56.134 56.134 56.684 -0.549 RESID 14 (F): CB 40.512 40.512 42.722 -2.210 RESID 15 (T): N 113.522 113.522 115.791 -2.269 RESID 15 (T): HA 4.426 4.426 4.675 -0.249 RESID 15 (T): C 175.371 175.371 175.506 -0.135 RESID 15 (T): CA 60.434 60.434 60.610 -0.176 RESID 15 (T): CB 70.826 70.826 70.430 0.396 RESID 16 (S): N 116.611 116.611 117.604 -0.993 RESID 16 (S): HA 3.862 3.862 4.074 -0.212 RESID 16 (S): C 176.742 176.742 176.559 0.183 RESID 16 (S): CA 62.165 62.165 62.211 -0.046 RESID 16 (S): CB 61.908 61.908 62.662 -0.754 RESID 17 (E): N 120.901 120.901 120.474 0.427 RESID 17 (E): HA 3.943 3.943 3.896 0.047 RESID 17 (E): C 178.802 178.802 178.733 0.069 RESID 17 (E): CA 60.081 60.081 59.520 0.561 RESID 17 (E): CB 29.106 29.106 29.177 -0.071 RESID 18 (Q): N 118.523 118.523 118.145 0.378 RESID 18 (Q): HA 3.746 3.746 4.069 -0.323 RESID 18 (Q): C 177.493 177.493 178.672 -1.179 RESID 18 (Q): CA 58.884 58.884 58.320 0.564 RESID 18 (Q): CB 28.058 28.058 28.827 -0.769 RESID 19 (L): N 117.349 117.349 119.640 -2.291 RESID 19 (L): HA 3.532 3.532 3.586 -0.054 RESID 19 (L): C 178.289 178.289 178.556 -0.267 RESID 19 (L): CA 57.719 57.719 57.649 0.070 RESID 19 (L): CB 41.990 41.990 41.189 0.801 RESID 20 (L): N 118.800 118.800 120.133 -1.333 RESID 20 (L): HA 3.872 3.872 3.984 -0.112 RESID 20 (L): C 179.808 179.808 178.786 1.022 RESID 20 (L): CA 58.332 58.332 58.120 0.212 RESID 20 (L): CB 42.004 42.004 40.848 1.156 RESID 21 (E): N 118.036 118.036 118.497 -0.461 RESID 21 (E): HA 4.037 4.037 4.007 0.030 RESID 21 (E): C 175.996 175.996 179.544 -3.548 RESID 21 (E): CA 58.410 58.410 59.170 -0.760 RESID 21 (E): CB 29.813 29.813 29.010 0.803 RESID 22 (L): N 121.854 121.854 119.427 2.427 RESID 22 (L): HA 3.486 3.486 3.993 -0.507 RESID 22 (L): CA 58.255 58.255 57.975 0.280 RESID 22 (L): CB 38.435 38.435 40.888 -2.453 RESID 23 (R): N 116.956 116.956 118.051 -1.095 RESID 23 (R): HA 3.925 3.925 4.005 -0.080 RESID 23 (R): CA 60.148 60.148 59.221 0.927 RESID 23 (R): CB 30.011 30.011 30.030 -0.019 RESID 24 (K): N 121.392 121.392 120.002 1.390 RESID 24 (K): HA 3.981 3.981 4.139 -0.158 RESID 24 (K): CA 59.709 59.709 59.295 0.414 RESID 24 (K): CB 32.442 32.442 32.054 0.388 RESID 25 (E): N 119.698 119.698 118.016 1.682 RESID 25 (E): HA 4.240 4.240 4.291 -0.051 RESID 25 (E): C 178.495 178.495 178.477 0.018 RESID 25 (E): CA 58.763 58.763 58.352 0.411 RESID 25 (E): CB 28.715 28.715 29.869 -1.154 RESID 26 (F): N 121.062 121.062 121.354 -0.292 RESID 26 (F): HA 4.631 4.631 4.277 0.353 RESID 26 (F): C 176.071 176.071 176.017 0.054 RESID 26 (F): CA 59.830 59.830 61.009 -1.179 RESID 26 (F): CB 39.581 39.581 39.120 0.461 RESID 27 (H): N 115.944 115.944 115.087 0.857 RESID 27 (H): HA 4.034 4.034 4.302 -0.268 RESID 27 (H): CA 58.231 58.231 57.487 0.744 RESID 27 (H): CB 29.096 29.096 29.586 -0.490 RESID 28 (C): N 113.854 113.854 117.659 -3.805 RESID 28 (C): C 175.913 175.913 174.289 1.624 RESID 28 (C): CA 51.047 51.047 60.209 -9.162 RESID 28 (C): CB 49.898 49.898 30.785 19.113 RESID 29 (K): N 121.350 121.350 121.108 0.242 RESID 29 (K): HA 4.264 4.264 4.394 -0.130 RESID 29 (K): C 172.365 172.365 176.574 -4.209 RESID 29 (K): CA 56.072 56.072 55.256 0.816 RESID 29 (K): CB 35.073 35.073 33.200 1.873 RESID 30 (K): N 117.744 117.744 122.094 -4.350 RESID 30 (K): HA 3.716 3.716 3.875 -0.159 RESID 30 (K): C 174.932 174.932 175.638 -0.706 RESID 30 (K): CA 55.928 55.928 57.748 -1.820 RESID 30 (K): CB 32.548 32.548 32.198 0.350 RESID 31 (Y): N 113.437 113.437 114.738 -1.301 RESID 31 (Y): HA 4.500 4.500 4.654 -0.154 RESID 31 (Y): CA 56.394 56.394 56.512 -0.118 RESID 31 (Y): CB 41.161 41.161 39.024 2.137 RESID 32 (L): N 122.416 122.416 123.185 -0.769 RESID 32 (L): HA 4.621 4.621 4.623 -0.002 RESID 32 (L): C 177.448 177.448 176.314 1.134 RESID 32 (L): CA 52.785 52.785 54.093 -1.308 RESID 32 (L): CB 44.699 44.699 43.487 1.212 RESID 33 (S): N 119.021 119.021 117.496 1.525 RESID 33 (S): HA 4.495 4.495 4.623 -0.128 RESID 33 (S): C 174.599 174.599 175.651 -1.052 RESID 33 (S): CA 56.591 56.591 57.165 -0.574 RESID 33 (S): CB 64.944 64.944 64.402 0.542 RESID 34 (L): N 121.555 121.555 121.148 0.407 RESID 34 (L): HA 3.906 3.906 4.272 -0.366 RESID 34 (L): C 179.869 179.869 177.759 2.110 RESID 34 (L): CA 58.918 58.918 57.224 1.694 RESID 34 (L): CB 41.385 41.385 41.325 0.060 RESID 35 (T): N 113.629 113.629 112.599 1.030 RESID 35 (T): HA 3.861 3.861 4.387 -0.526 RESID 35 (T): C 176.846 176.846 175.944 0.902 RESID 35 (T): CA 65.790 65.790 64.161 1.629 RESID 35 (T): CB 68.421 68.421 68.989 -0.568 RESID 36 (E): N 122.918 122.918 122.877 0.041 RESID 36 (E): HA 3.911 3.911 3.901 0.010 RESID 36 (E): C 178.858 178.858 179.054 -0.196 RESID 36 (E): CA 58.847 58.847 59.784 -0.937 RESID 36 (E): CB 30.538 30.538 28.633 1.905 RESID 37 (R): N 119.042 119.042 118.228 0.814 RESID 37 (R): HA 3.684 3.684 3.996 -0.312 RESID 37 (R): C 177.748 177.748 178.754 -1.006 RESID 37 (R): CA 60.036 60.036 58.783 1.253 RESID 37 (R): CB 30.812 30.812 30.303 0.509 RESID 38 (S): N 113.447 113.447 114.447 -1.000 RESID 38 (S): HA 4.004 4.004 4.236 -0.232 RESID 38 (S): C 176.517 176.517 176.590 -0.073 RESID 38 (S): CA 61.804 61.804 61.237 0.567 RESID 38 (S): CB 62.810 62.810 62.989 -0.178 RESID 39 (Q): N 121.739 121.739 121.479 0.260 RESID 39 (Q): HA 4.047 4.047 4.055 -0.008 RESID 39 (Q): C 178.889 178.889 178.654 0.235 RESID 39 (Q): CA 59.090 59.090 59.200 -0.110 RESID 39 (Q): CB 28.315 28.315 28.900 -0.585 RESID 40 (I): N 121.471 121.471 116.565 4.906 RESID 40 (I): HA 3.837 3.837 3.942 -0.105 RESID 40 (I): C 176.844 176.844 176.801 0.043 RESID 40 (I): CA 64.398 64.398 61.678 2.720 RESID 40 (I): CB 38.175 38.175 36.425 1.750 RESID 41 (A): N 121.897 121.897 121.976 -0.079 RESID 41 (A): HA 3.594 3.594 4.167 -0.573 RESID 41 (A): C 179.238 179.238 178.597 0.641 RESID 41 (A): CA 55.926 55.926 54.585 1.341 RESID 41 (A): CB 17.584 17.584 19.305 -1.721 RESID 42 (H): N 114.139 114.139 120.272 -6.133 RESID 42 (H): HA 4.323 4.323 4.304 0.019 RESID 42 (H): C 178.003 178.003 178.046 -0.043 RESID 42 (H): CA 58.745 58.745 59.382 -0.637 RESID 42 (H): CB 28.762 28.762 30.003 -1.242 RESID 43 (A): N 121.931 121.931 122.424 -0.493 RESID 43 (A): HA 3.992 3.992 4.133 -0.141 RESID 43 (A): C 179.235 179.235 177.862 1.373 RESID 43 (A): CA 54.911 54.911 54.609 0.302 RESID 43 (A): CB 18.403 18.403 18.622 -0.219 RESID 44 (L): N 114.067 114.067 114.501 -0.434 RESID 44 (L): HA 4.239 4.239 4.446 -0.207 RESID 44 (L): C 175.891 175.891 176.070 -0.179 RESID 44 (L): CA 54.236 54.236 53.857 0.379 RESID 44 (L): CB 42.580 42.580 42.566 0.014 RESID 45 (K): N 116.940 116.940 116.605 0.335 RESID 45 (K): HA 3.877 3.877 3.789 0.088 RESID 45 (K): C 175.207 175.207 176.351 -1.144 RESID 45 (K): CA 57.254 57.254 57.749 -0.495 RESID 45 (K): CB 28.397 28.397 31.264 -2.867 RESID 46 (L): N 119.505 119.505 119.132 0.373 RESID 46 (L): HA 4.707 4.707 4.217 0.490 RESID 46 (L): C 175.958 175.958 176.870 -0.912 RESID 46 (L): CA 52.339 52.339 54.642 -2.303 RESID 46 (L): CB 47.312 47.312 42.877 4.435 RESID 47 (S): N 114.844 114.844 114.146 0.698 RESID 47 (S): HA 4.641 4.641 4.358 0.283 RESID 47 (S): C 175.899 175.899 176.047 -0.148 RESID 47 (S): CA 56.675 56.675 58.384 -1.709 RESID 47 (S): CB 64.911 64.911 64.359 0.552 RESID 48 (E): N 122.920 122.920 123.639 -0.719 RESID 48 (E): HA 3.595 3.595 4.090 -0.495 RESID 48 (E): C 178.430 178.430 178.267 0.163 RESID 48 (E): CA 61.115 61.115 59.570 1.545 RESID 48 (E): CB 29.010 29.010 29.778 -0.768 RESID 49 (V): N 118.053 118.053 119.474 -1.421 RESID 49 (V): HA 3.690 3.690 3.872 -0.182 RESID 49 (V): C 177.001 177.001 178.060 -1.059 RESID 49 (V): CA 65.753 65.753 66.364 -0.611 RESID 49 (V): CB 31.809 31.809 31.262 0.547 RESID 50 (Q): N 119.121 119.121 118.603 0.518 RESID 50 (Q): HA 4.074 4.074 4.226 -0.152 RESID 50 (Q): C 179.480 179.480 178.779 0.701 RESID 50 (Q): CA 59.254 59.254 59.676 -0.422 RESID 50 (Q): CB 29.657 29.657 27.955 1.702 RESID 51 (V): N 118.983 118.983 118.837 0.146 RESID 51 (V): HA 3.644 3.644 4.123 -0.479 RESID 51 (V): C 176.652 176.652 178.036 -1.384 RESID 51 (V): CA 67.421 67.421 66.848 0.573 RESID 51 (V): CB 32.160 32.160 31.017 1.143 RESID 52 (K): N 120.962 120.962 120.815 0.147 RESID 52 (K): HA 4.167 4.167 4.202 -0.035 RESID 52 (K): C 179.592 179.592 179.420 0.172 RESID 52 (K): CA 59.948 59.948 59.784 0.164 RESID 52 (K): CB 33.291 33.291 32.102 1.189 RESID 53 (I): N 120.085 120.085 120.419 -0.334 RESID 53 (I): HA 3.735 3.735 3.819 -0.084 RESID 53 (I): C 177.452 177.452 177.790 -0.338 RESID 53 (I): CA 64.226 64.226 65.173 -0.947 RESID 53 (I): CB 38.026 38.026 37.787 0.239 RESID 54 (W): N 122.169 122.169 122.395 -0.226 RESID 54 (W): HA 3.987 3.987 4.024 -0.037 RESID 54 (W): C 179.143 179.143 177.981 1.162 RESID 54 (W): CA 63.592 63.592 62.084 1.508 RESID 54 (W): CB 28.940 28.940 29.243 -0.303 RESID 55 (F): N 118.530 118.530 117.858 0.672 RESID 55 (F): HA 3.654 3.654 4.185 -0.531 RESID 55 (F): C 177.833 177.833 178.004 -0.171 RESID 55 (F): CA 63.202 63.202 62.995 0.207 RESID 55 (F): CB 39.539 39.539 39.158 0.381 RESID 56 (Q): N 118.313 118.313 118.597 -0.284 RESID 56 (Q): HA 3.889 3.889 3.957 -0.068 RESID 56 (Q): C 179.052 179.052 178.015 1.037 RESID 56 (Q): CA 59.485 59.485 59.250 0.235 RESID 56 (Q): CB 28.569 28.569 28.367 0.202 RESID 57 (N): N 119.607 119.607 118.874 0.733 RESID 57 (N): HA 4.281 4.281 4.356 -0.075 RESID 57 (N): C 177.385 177.385 177.722 -0.337 RESID 57 (N): CA 55.392 55.392 56.417 -1.026 RESID 57 (N): CB 37.833 37.833 38.327 -0.494 RESID 58 (E): N 124.516 124.516 120.910 3.606 RESID 58 (E): HA 3.361 3.361 3.771 -0.410 RESID 58 (E): C 179.522 179.522 178.306 1.216 RESID 58 (E): CA 58.287 58.287 58.143 0.144 RESID 58 (E): CB 27.532 27.532 28.853 -1.321 RESID 59 (R): N 118.692 118.692 120.210 -1.518 RESID 59 (R): HA 4.140 4.140 4.433 -0.293 RESID 59 (R): C 178.813 178.813 178.793 0.020 RESID 59 (R): CA 60.913 60.913 59.587 1.326 RESID 59 (R): CB 31.691 31.691 30.346 1.345 RESID 60 (A): N 120.662 120.662 120.958 -0.296 RESID 60 (A): HA 4.083 4.083 4.170 -0.087 RESID 60 (A): C 179.753 179.753 178.991 0.762 RESID 60 (A): CA 54.800 54.800 55.346 -0.546 RESID 60 (A): CB 17.898 17.898 18.333 -0.435 RESID 61 (K): N 118.620 118.620 118.713 -0.093 RESID 61 (K): HA 3.841 3.841 4.013 -0.172 RESID 61 (K): C 177.994 177.994 178.864 -0.870 RESID 61 (K): CA 58.772 58.772 58.525 0.247 RESID 61 (K): CB 32.495 32.495 31.837 0.658 RESID 62 (W): N 120.517 120.517 121.882 -1.365 RESID 62 (W): HA 4.327 4.327 4.370 -0.043 RESID 62 (W): C 177.118 177.118 178.268 -1.150 RESID 62 (W): CA 59.336 59.336 61.493 -2.157 RESID 62 (W): CB 29.119 29.119 30.258 -1.139 RESID 63 (K): N 119.074 119.074 119.574 -0.500 RESID 63 (K): HA 3.795 3.795 4.154 -0.359 RESID 63 (K): C 177.429 177.429 179.444 -2.015 RESID 63 (K): CA 58.089 58.089 60.010 -1.921 RESID 63 (K): CB 32.745 32.745 32.207 0.538 RESID 64 (R): N 118.825 118.825 118.264 0.561 RESID 64 (R): HA 4.084 4.084 4.058 0.026 RESID 64 (R): C 177.231 177.231 178.849 -1.618 RESID 64 (R): CA 57.470 57.470 59.198 -1.728 RESID 64 (R): CB 30.278 30.278 30.036 0.242 RESID 65 (I): N 120.523 120.523 118.878 1.645 RESID 65 (I): HA 3.873 3.873 3.625 0.248 RESID 65 (I): C 177.198 177.198 176.353 0.845 RESID 65 (I): CA 62.392 62.392 63.361 -0.969 RESID 65 (I): CB 38.398 38.398 36.901 1.498 RESID 66 (K): N 123.201 123.201 117.641 5.560 RESID 66 (K): HA 4.073 4.073 4.073 -0.000 RESID 66 (K): C 176.387 176.387 177.454 -1.067 RESID 66 (K): CA 56.625 56.625 57.674 -1.049 RESID 66 (K): CB 32.364 32.364 33.097 -0.733 RESID 67 (A): N 123.500 123.500 119.837 3.663 RESID 67 (A): HA 4.202 4.202 3.974 0.228 RESID 67 (A): C 177.870 177.870 177.566 0.304 RESID 67 (A): CA 52.583 52.583 53.259 -0.676 RESID 67 (A): CB 19.086 19.086 17.530 1.556 RESID 68 (G): N 107.120 107.120 107.696 -0.576 RESID 68 (G): C 173.688 173.688 173.931 -0.243 RESID 68 (G): CA 45.348 45.348 44.630 0.718 RESID 69 (N): N 118.671 118.671 117.373 1.298 RESID 69 (N): HA 4.683 4.683 4.555 0.128 RESID 69 (N): C 174.792 174.792 175.224 -0.432 RESID 69 (N): CA 53.009 53.009 53.787 -0.778 RESID 69 (N): CB 39.064 39.064 37.763 1.301 RESID 70 (V): N 119.480 119.480 114.534 4.946 RESID 70 (V): HA 4.130 4.130 3.729 0.401 RESID 70 (V): C 175.126 175.126 176.243 -1.117 RESID 70 (V): CA 62.091 62.091 63.255 -1.164 RESID 70 (V): CB 32.863 32.863 30.027 2.836 N HA C CA CB H RESID 4 (G): 2.969 ----- -0.869 -0.145 ----- ----- RESID 5 (G): -1.161 ----- 0.717 0.433 ----- ----- RESID 6 (K): -0.851 -0.230 1.169 0.119 0.049 ----- RESID 7 (S): 0.222 -0.477 1.262 0.783 -1.355 ----- RESID 8 (R): 1.576 -0.483 0.577 0.321 -0.930 ----- RESID 9 (R): -0.598 -0.385 0.463 0.088 -1.498 ----- RESID 10 (R): 3.136 -0.369 0.973 0.472 -1.034 ----- RESID 11 (R): 5.218 0.057 1.834 1.244 -1.974 ----- RESID 12 (T): 0.518 -0.455 0.230 -0.247 -2.014 ----- RESID 13 (A): 1.153 -0.320 0.525 -0.794 1.615 ----- RESID 14 (F): -5.731 -0.364 0.497 -0.549 -2.210 ----- RESID 15 (T): -2.269 -0.249 -0.135 -0.176 0.396 ----- RESID 16 (S): -0.993 -0.212 0.183 -0.046 -0.754 ----- RESID 17 (E): 0.427 0.047 0.069 0.561 -0.071 ----- RESID 18 (Q): 0.378 -0.323 -1.179 0.564 -0.769 ----- RESID 19 (L): -2.291 -0.054 -0.267 0.070 0.801 ----- RESID 20 (L): -1.333 -0.112 1.022 0.212 1.156 ----- RESID 21 (E): -0.461 0.030 -3.548 -0.760 0.803 ----- RESID 22 (L): 2.427 -0.507 ----- 0.280 -2.453 ----- RESID 23 (R): -1.095 -0.080 ----- 0.927 -0.019 ----- RESID 24 (K): 1.390 -0.158 ----- 0.414 0.388 ----- RESID 25 (E): 1.682 -0.051 0.018 0.411 -1.154 ----- RESID 26 (F): -0.292 0.353 0.054 -1.179 0.461 ----- RESID 27 (H): 0.857 -0.268 ----- 0.744 -0.490 ----- RESID 28 (C): -3.805 ----- 1.624 -9.162 19.113 ----- RESID 29 (K): 0.242 -0.130 -4.209 0.816 1.873 ----- RESID 30 (K): -4.350 -0.159 -0.706 -1.820 0.350 ----- RESID 31 (Y): -1.301 -0.154 ----- -0.118 2.137 ----- RESID 32 (L): -0.769 -0.002 1.134 -1.308 1.212 ----- RESID 33 (S): 1.525 -0.128 -1.052 -0.574 0.542 ----- RESID 34 (L): 0.407 -0.366 2.110 1.694 0.060 ----- RESID 35 (T): 1.030 -0.526 0.902 1.629 -0.568 ----- RESID 36 (E): 0.041 0.010 -0.196 -0.937 1.905 ----- RESID 37 (R): 0.814 -0.312 -1.006 1.253 0.509 ----- RESID 38 (S): -1.000 -0.232 -0.073 0.567 -0.178 ----- RESID 39 (Q): 0.260 -0.008 0.235 -0.110 -0.585 ----- RESID 40 (I): 4.906 -0.105 0.043 2.720 1.750 ----- RESID 41 (A): -0.079 -0.573 0.641 1.341 -1.721 ----- RESID 42 (H): -6.133 0.019 -0.043 -0.637 -1.242 ----- RESID 43 (A): -0.493 -0.141 1.373 0.302 -0.219 ----- RESID 44 (L): -0.434 -0.207 -0.179 0.379 0.014 ----- RESID 45 (K): 0.335 0.088 -1.144 -0.495 -2.867 ----- RESID 46 (L): 0.373 0.490 -0.912 -2.303 4.435 ----- RESID 47 (S): 0.698 0.283 -0.148 -1.709 0.552 ----- RESID 48 (E): -0.719 -0.495 0.163 1.545 -0.768 ----- RESID 49 (V): -1.421 -0.182 -1.059 -0.611 0.547 ----- RESID 50 (Q): 0.518 -0.152 0.701 -0.422 1.702 ----- RESID 51 (V): 0.146 -0.479 -1.384 0.573 1.143 ----- RESID 52 (K): 0.147 -0.035 0.172 0.164 1.189 ----- RESID 53 (I): -0.334 -0.084 -0.338 -0.947 0.239 ----- RESID 54 (W): -0.226 -0.037 1.162 1.508 -0.303 ----- RESID 55 (F): 0.672 -0.531 -0.171 0.207 0.381 ----- RESID 56 (Q): -0.284 -0.068 1.037 0.235 0.202 ----- RESID 57 (N): 0.733 -0.075 -0.337 -1.026 -0.494 ----- RESID 58 (E): 3.606 -0.410 1.216 0.144 -1.321 ----- RESID 59 (R): -1.518 -0.293 0.020 1.326 1.345 ----- RESID 60 (A): -0.296 -0.087 0.762 -0.546 -0.435 ----- RESID 61 (K): -0.093 -0.172 -0.870 0.247 0.658 ----- RESID 62 (W): -1.365 -0.043 -1.150 -2.157 -1.139 ----- RESID 63 (K): -0.500 -0.359 -2.015 -1.921 0.538 ----- RESID 64 (R): 0.561 0.026 -1.618 -1.728 0.242 ----- RESID 65 (I): 1.645 0.248 0.845 -0.969 1.498 ----- RESID 66 (K): 5.560 -0.000 -1.067 -1.049 -0.733 ----- RESID 67 (A): 3.663 0.228 0.304 -0.676 1.556 ----- RESID 68 (G): -0.576 ----- -0.243 0.718 ----- ----- RESID 69 (N): 1.298 0.128 -0.432 -0.778 1.301 ----- RESID 70 (V): 4.946 0.401 -1.117 -1.164 2.836 ----- DATA CS_STAT_INFO N RMS: 2.154 ppm Count: 67 Average Difference: -0.199 +/- 2.161 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 66 Average Difference: 0.145 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 1.132 ppm Count: 63 Average Difference: 0.037 +/- 1.140 ppm DATA CS_STAT_INFO CA RMS: 1.491 ppm Count: 68 Average Difference: 0.170 +/- 1.492 ppm DATA CS_STAT_INFO CB RMS: 2.712 ppm Count: 65 Average Difference: -0.386 +/- 2.705 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.365 4.365 4.373 -0.008 RESID 3 (P): C 177.410 177.410 176.206 1.204 RESID 3 (P): CA 63.261 63.261 62.534 0.727 RESID 3 (P): CB 31.782 31.782 32.443 -0.661 RESID 4 (G): N 109.481 109.481 107.149 2.332 RESID 4 (G): C 173.688 173.688 174.203 -0.515 RESID 4 (G): CA 45.075 45.075 45.002 0.073 RESID 5 (G): N 108.665 108.665 109.483 -0.818 RESID 5 (G): C 174.231 174.231 173.866 0.365 RESID 5 (G): CA 45.382 45.382 44.735 0.647 RESID 6 (K): N 120.860 120.860 120.892 -0.032 RESID 6 (K): HA 4.256 4.256 4.460 -0.204 RESID 6 (K): C 176.715 176.715 175.057 1.658 RESID 6 (K): CA 56.292 56.292 55.919 0.374 RESID 6 (K): CB 32.806 32.806 32.951 -0.145 RESID 7 (S): N 116.762 116.762 116.369 0.393 RESID 7 (S): HA 4.344 4.344 4.803 -0.459 RESID 7 (S): C 174.437 174.437 173.746 0.691 RESID 7 (S): CA 58.373 58.373 57.731 0.642 RESID 7 (S): CB 63.557 63.557 64.793 -1.236 RESID 8 (R): N 123.315 123.315 120.478 2.837 RESID 8 (R): HA 4.263 4.263 4.377 -0.114 RESID 8 (R): C 176.017 176.017 174.614 1.403 RESID 8 (R): CA 55.951 55.951 56.810 -0.859 RESID 8 (R): CB 30.533 30.533 31.791 -1.258 RESID 9 (R): N 122.423 122.423 123.429 -1.006 RESID 9 (R): HA 4.228 4.228 4.500 -0.272 RESID 9 (R): C 176.001 176.001 174.636 1.365 RESID 9 (R): CA 55.936 55.936 56.000 -0.064 RESID 9 (R): CB 30.625 30.625 31.185 -0.560 RESID 10 (R): N 123.297 123.297 122.704 0.593 RESID 10 (R): HA 4.249 4.249 4.644 -0.395 RESID 10 (R): C 176.008 176.008 175.728 0.280 RESID 10 (R): CA 55.866 55.866 55.149 0.717 RESID 10 (R): CB 30.716 30.716 31.683 -0.968 RESID 11 (R): N 123.308 123.308 125.241 -1.933 RESID 11 (R): HA 4.312 4.312 3.907 0.405 RESID 11 (R): C 176.115 176.115 174.965 1.150 RESID 11 (R): CA 56.079 56.079 56.551 -0.472 RESID 11 (R): CB 30.783 30.783 29.755 1.028 RESID 12 (T): N 116.294 116.294 117.404 -1.110 RESID 12 (T): HA 4.193 4.193 4.378 -0.185 RESID 12 (T): C 173.498 173.498 174.984 -1.486 RESID 12 (T): CA 61.491 61.491 62.554 -1.063 RESID 12 (T): CB 69.706 69.706 69.758 -0.052 RESID 13 (A): N 127.117 127.117 125.600 1.517 RESID 13 (A): HA 4.221 4.221 4.261 -0.040 RESID 13 (A): C 176.874 176.874 176.376 0.498 RESID 13 (A): CA 52.023 52.023 52.857 -0.834 RESID 13 (A): CB 19.632 19.632 18.032 1.600 RESID 14 (F): N 118.798 118.798 124.522 -5.724 RESID 14 (F): HA 4.892 4.892 5.026 -0.134 RESID 14 (F): C 176.653 176.653 176.367 0.286 RESID 14 (F): CA 56.134 56.134 55.771 0.363 RESID 14 (F): CB 40.512 40.512 41.498 -0.986 RESID 15 (T): N 113.522 113.522 115.816 -2.294 RESID 15 (T): HA 4.426 4.426 4.659 -0.233 RESID 15 (T): C 175.371 175.371 175.976 -0.605 RESID 15 (T): CA 60.434 60.434 61.295 -0.861 RESID 15 (T): CB 70.826 70.826 70.435 0.391 RESID 16 (S): N 116.611 116.611 116.507 0.104 RESID 16 (S): HA 3.862 3.862 4.013 -0.150 RESID 16 (S): C 176.742 176.742 176.806 -0.064 RESID 16 (S): CA 62.165 62.165 61.333 0.832 RESID 16 (S): CB 61.908 61.908 62.654 -0.746 RESID 17 (E): N 120.901 120.901 120.946 -0.045 RESID 17 (E): HA 3.943 3.943 3.976 -0.033 RESID 17 (E): C 178.802 178.802 178.561 0.241 RESID 17 (E): CA 60.081 60.081 59.564 0.517 RESID 17 (E): CB 29.106 29.106 29.334 -0.228 RESID 18 (Q): N 118.523 118.523 117.693 0.830 RESID 18 (Q): HA 3.746 3.746 3.995 -0.249 RESID 18 (Q): C 177.493 177.493 178.603 -1.110 RESID 18 (Q): CA 58.884 58.884 58.356 0.527 RESID 18 (Q): CB 28.058 28.058 28.782 -0.724 RESID 19 (L): N 117.349 117.349 118.538 -1.189 RESID 19 (L): HA 3.532 3.532 3.892 -0.360 RESID 19 (L): C 178.289 178.289 178.409 -0.120 RESID 19 (L): CA 57.719 57.719 56.263 1.456 RESID 19 (L): CB 41.990 41.990 41.633 0.357 RESID 20 (L): N 118.800 118.800 120.814 -2.014 RESID 20 (L): HA 3.872 3.872 4.016 -0.144 RESID 20 (L): C 179.808 179.808 178.674 1.134 RESID 20 (L): CA 58.332 58.332 57.955 0.377 RESID 20 (L): CB 42.004 42.004 41.111 0.893 RESID 21 (E): N 118.036 118.036 118.690 -0.654 RESID 21 (E): HA 4.037 4.037 3.995 0.042 RESID 21 (E): C 175.996 175.996 179.350 -3.354 RESID 21 (E): CA 58.410 58.410 59.417 -1.007 RESID 21 (E): CB 29.813 29.813 29.140 0.673 RESID 22 (L): N 121.854 121.854 119.114 2.740 RESID 22 (L): HA 3.486 3.486 3.988 -0.502 RESID 22 (L): CA 58.255 58.255 57.945 0.310 RESID 22 (L): CB 38.435 38.435 41.073 -2.638 RESID 23 (R): N 116.956 116.956 117.535 -0.579 RESID 23 (R): HA 3.925 3.925 4.204 -0.279 RESID 23 (R): CA 60.148 60.148 58.754 1.394 RESID 23 (R): CB 30.011 30.011 30.210 -0.199 RESID 24 (K): N 121.392 121.392 120.378 1.014 RESID 24 (K): HA 3.981 3.981 4.052 -0.071 RESID 24 (K): CA 59.709 59.709 59.337 0.372 RESID 24 (K): CB 32.442 32.442 32.063 0.379 RESID 25 (E): N 119.698 119.698 118.611 1.087 RESID 25 (E): HA 4.240 4.240 4.202 0.038 RESID 25 (E): C 178.495 178.495 179.172 -0.677 RESID 25 (E): CA 58.763 58.763 58.953 -0.190 RESID 25 (E): CB 28.715 28.715 29.363 -0.648 RESID 26 (F): N 121.062 121.062 119.646 1.416 RESID 26 (F): HA 4.631 4.631 4.175 0.456 RESID 26 (F): C 176.071 176.071 176.644 -0.573 RESID 26 (F): CA 59.830 59.830 61.067 -1.237 RESID 26 (F): CB 39.581 39.581 39.386 0.195 RESID 27 (H): N 115.944 115.944 115.558 0.386 RESID 27 (H): HA 4.034 4.034 4.552 -0.518 RESID 27 (H): CA 58.231 58.231 57.886 0.345 RESID 27 (H): CB 29.096 29.096 32.378 -3.282 RESID 28 (C): N 113.854 113.854 118.811 -4.957 RESID 28 (C): C 175.913 175.913 174.677 1.236 RESID 28 (C): CA 51.047 51.047 62.350 -11.303 RESID 28 (C): CB 49.898 49.898 28.816 21.082 RESID 29 (K): N 121.350 121.350 118.940 2.410 RESID 29 (K): HA 4.264 4.264 4.388 -0.124 RESID 29 (K): C 172.365 172.365 174.643 -2.278 RESID 29 (K): CA 56.072 56.072 54.996 1.076 RESID 29 (K): CB 35.073 35.073 34.680 0.393 RESID 30 (K): N 117.744 117.744 118.308 -0.564 RESID 30 (K): HA 3.716 3.716 4.376 -0.660 RESID 30 (K): C 174.932 174.932 175.444 -0.512 RESID 30 (K): CA 55.928 55.928 56.217 -0.289 RESID 30 (K): CB 32.548 32.548 32.815 -0.267 RESID 31 (Y): N 113.437 113.437 115.775 -2.338 RESID 31 (Y): HA 4.500 4.500 4.884 -0.384 RESID 31 (Y): CA 56.394 56.394 55.975 0.419 RESID 31 (Y): CB 41.161 41.161 39.344 1.817 RESID 32 (L): N 122.416 122.416 123.754 -1.338 RESID 32 (L): HA 4.621 4.621 4.642 -0.021 RESID 32 (L): C 177.448 177.448 177.071 0.377 RESID 32 (L): CA 52.785 52.785 53.784 -0.999 RESID 32 (L): CB 44.699 44.699 42.796 1.903 RESID 33 (S): N 119.021 119.021 120.343 -1.322 RESID 33 (S): HA 4.495 4.495 4.383 0.112 RESID 33 (S): C 174.599 174.599 175.807 -1.208 RESID 33 (S): CA 56.591 56.591 58.583 -1.992 RESID 33 (S): CB 64.944 64.944 63.854 1.090 RESID 34 (L): N 121.555 121.555 123.559 -2.004 RESID 34 (L): HA 3.906 3.906 4.102 -0.196 RESID 34 (L): C 179.869 179.869 178.354 1.515 RESID 34 (L): CA 58.918 58.918 58.535 0.383 RESID 34 (L): CB 41.385 41.385 40.719 0.666 RESID 35 (T): N 113.629 113.629 111.727 1.902 RESID 35 (T): HA 3.861 3.861 4.182 -0.321 RESID 35 (T): C 176.846 176.846 176.618 0.228 RESID 35 (T): CA 65.790 65.790 65.793 -0.003 RESID 35 (T): CB 68.421 68.421 68.397 0.024 RESID 36 (E): N 122.918 122.918 122.261 0.657 RESID 36 (E): HA 3.911 3.911 4.050 -0.139 RESID 36 (E): C 178.858 178.858 178.681 0.177 RESID 36 (E): CA 58.847 58.847 59.375 -0.528 RESID 36 (E): CB 30.538 30.538 29.137 1.401 RESID 37 (R): N 119.042 119.042 119.284 -0.242 RESID 37 (R): HA 3.684 3.684 4.027 -0.343 RESID 37 (R): C 177.748 177.748 178.180 -0.432 RESID 37 (R): CA 60.036 60.036 58.628 1.408 RESID 37 (R): CB 30.812 30.812 30.158 0.654 RESID 38 (S): N 113.447 113.447 114.581 -1.134 RESID 38 (S): HA 4.004 4.004 4.229 -0.225 RESID 38 (S): C 176.517 176.517 176.271 0.246 RESID 38 (S): CA 61.804 61.804 61.517 0.288 RESID 38 (S): CB 62.810 62.810 63.066 -0.256 RESID 39 (Q): N 121.739 121.739 122.229 -0.490 RESID 39 (Q): HA 4.047 4.047 4.050 -0.003 RESID 39 (Q): C 178.889 178.889 178.610 0.279 RESID 39 (Q): CA 59.090 59.090 59.291 -0.201 RESID 39 (Q): CB 28.315 28.315 28.946 -0.631 RESID 40 (I): N 121.471 121.471 114.400 7.071 RESID 40 (I): HA 3.837 3.837 3.950 -0.113 RESID 40 (I): C 176.844 176.844 176.568 0.276 RESID 40 (I): CA 64.398 64.398 60.953 3.445 RESID 40 (I): CB 38.175 38.175 36.106 2.069 RESID 41 (A): N 121.897 121.897 121.808 0.089 RESID 41 (A): HA 3.594 3.594 4.148 -0.554 RESID 41 (A): C 179.238 179.238 178.912 0.326 RESID 41 (A): CA 55.926 55.926 54.350 1.576 RESID 41 (A): CB 17.584 17.584 19.598 -2.014 RESID 42 (H): N 114.139 114.139 120.851 -6.712 RESID 42 (H): HA 4.323 4.323 4.315 0.008 RESID 42 (H): C 178.003 178.003 178.110 -0.107 RESID 42 (H): CA 58.745 58.745 59.228 -0.483 RESID 42 (H): CB 28.762 28.762 29.931 -1.169 RESID 43 (A): N 121.931 121.931 122.476 -0.545 RESID 43 (A): HA 3.992 3.992 4.079 -0.087 RESID 43 (A): C 179.235 179.235 178.072 1.163 RESID 43 (A): CA 54.911 54.911 54.597 0.314 RESID 43 (A): CB 18.403 18.403 18.663 -0.261 RESID 44 (L): N 114.067 114.067 114.854 -0.787 RESID 44 (L): HA 4.239 4.239 4.408 -0.169 RESID 44 (L): C 175.891 175.891 175.832 0.059 RESID 44 (L): CA 54.236 54.236 53.758 0.478 RESID 44 (L): CB 42.580 42.580 42.466 0.114 RESID 45 (K): N 116.940 116.940 116.104 0.836 RESID 45 (K): HA 3.877 3.877 3.791 0.086 RESID 45 (K): C 175.207 175.207 175.826 -0.619 RESID 45 (K): CA 57.254 57.254 57.335 -0.081 RESID 45 (K): CB 28.397 28.397 29.884 -1.487 RESID 46 (L): N 119.505 119.505 118.315 1.190 RESID 46 (L): HA 4.707 4.707 4.381 0.326 RESID 46 (L): C 175.958 175.958 176.073 -0.115 RESID 46 (L): CA 52.339 52.339 53.402 -1.063 RESID 46 (L): CB 47.312 47.312 43.572 3.740 RESID 47 (S): N 114.844 114.844 114.580 0.264 RESID 47 (S): HA 4.641 4.641 4.464 0.177 RESID 47 (S): C 175.899 175.899 175.732 0.167 RESID 47 (S): CA 56.675 56.675 57.298 -0.623 RESID 47 (S): CB 64.911 64.911 64.268 0.643 RESID 48 (E): N 122.920 122.920 125.553 -2.633 RESID 48 (E): HA 3.595 3.595 4.046 -0.451 RESID 48 (E): C 178.430 178.430 178.604 -0.174 RESID 48 (E): CA 61.115 61.115 59.704 1.411 RESID 48 (E): CB 29.010 29.010 29.783 -0.773 RESID 49 (V): N 118.053 118.053 119.028 -0.975 RESID 49 (V): HA 3.690 3.690 3.728 -0.038 RESID 49 (V): C 177.001 177.001 178.118 -1.117 RESID 49 (V): CA 65.753 65.753 65.975 -0.222 RESID 49 (V): CB 31.809 31.809 31.675 0.134 RESID 50 (Q): N 119.121 119.121 118.553 0.568 RESID 50 (Q): HA 4.074 4.074 4.205 -0.131 RESID 50 (Q): C 179.480 179.480 178.950 0.530 RESID 50 (Q): CA 59.254 59.254 59.097 0.157 RESID 50 (Q): CB 29.657 29.657 28.685 0.972 RESID 51 (V): N 118.983 118.983 119.112 -0.129 RESID 51 (V): HA 3.644 3.644 4.068 -0.424 RESID 51 (V): C 176.652 176.652 177.948 -1.296 RESID 51 (V): CA 67.421 67.421 66.445 0.976 RESID 51 (V): CB 32.160 32.160 30.647 1.513 RESID 52 (K): N 120.962 120.962 120.979 -0.017 RESID 52 (K): HA 4.167 4.167 4.120 0.047 RESID 52 (K): C 179.592 179.592 179.434 0.158 RESID 52 (K): CA 59.948 59.948 59.795 0.153 RESID 52 (K): CB 33.291 33.291 32.097 1.194 RESID 53 (I): N 120.085 120.085 119.462 0.623 RESID 53 (I): HA 3.735 3.735 3.953 -0.218 RESID 53 (I): C 177.452 177.452 177.657 -0.205 RESID 53 (I): CA 64.226 64.226 64.420 -0.194 RESID 53 (I): CB 38.026 38.026 38.024 0.002 RESID 54 (W): N 122.169 122.169 123.115 -0.946 RESID 54 (W): HA 3.987 3.987 4.121 -0.134 RESID 54 (W): C 179.143 179.143 178.013 1.130 RESID 54 (W): CA 63.592 63.592 62.340 1.252 RESID 54 (W): CB 28.940 28.940 29.714 -0.774 RESID 55 (F): N 118.530 118.530 117.090 1.440 RESID 55 (F): HA 3.654 3.654 4.327 -0.673 RESID 55 (F): C 177.833 177.833 178.108 -0.275 RESID 55 (F): CA 63.202 63.202 62.790 0.412 RESID 55 (F): CB 39.539 39.539 38.864 0.675 RESID 56 (Q): N 118.313 118.313 118.796 -0.483 RESID 56 (Q): HA 3.889 3.889 4.039 -0.150 RESID 56 (Q): C 179.052 179.052 178.402 0.650 RESID 56 (Q): CA 59.485 59.485 58.865 0.620 RESID 56 (Q): CB 28.569 28.569 28.096 0.473 RESID 57 (N): N 119.607 119.607 118.844 0.763 RESID 57 (N): HA 4.281 4.281 4.327 -0.046 RESID 57 (N): C 177.385 177.385 177.474 -0.089 RESID 57 (N): CA 55.392 55.392 56.194 -0.802 RESID 57 (N): CB 37.833 37.833 38.303 -0.470 RESID 58 (E): N 124.516 124.516 121.011 3.505 RESID 58 (E): HA 3.361 3.361 3.792 -0.431 RESID 58 (E): C 179.522 179.522 178.702 0.820 RESID 58 (E): CA 58.287 58.287 58.748 -0.461 RESID 58 (E): CB 27.532 27.532 29.013 -1.481 RESID 59 (R): N 118.692 118.692 118.291 0.401 RESID 59 (R): HA 4.140 4.140 4.489 -0.349 RESID 59 (R): C 178.813 178.813 178.316 0.497 RESID 59 (R): CA 60.913 60.913 59.053 1.860 RESID 59 (R): CB 31.691 31.691 30.269 1.422 RESID 60 (A): N 120.662 120.662 121.197 -0.535 RESID 60 (A): HA 4.083 4.083 4.550 -0.467 RESID 60 (A): C 179.753 179.753 178.599 1.154 RESID 60 (A): CA 54.800 54.800 54.245 0.555 RESID 60 (A): CB 17.898 17.898 19.488 -1.590 RESID 61 (K): N 118.620 118.620 119.261 -0.641 RESID 61 (K): HA 3.841 3.841 3.964 -0.123 RESID 61 (K): C 177.994 177.994 178.221 -0.227 RESID 61 (K): CA 58.772 58.772 58.440 0.332 RESID 61 (K): CB 32.495 32.495 31.745 0.750 RESID 62 (W): N 120.517 120.517 121.012 -0.495 RESID 62 (W): HA 4.327 4.327 4.380 -0.053 RESID 62 (W): C 177.118 177.118 178.082 -0.964 RESID 62 (W): CA 59.336 59.336 61.160 -1.825 RESID 62 (W): CB 29.119 29.119 30.526 -1.407 RESID 63 (K): N 119.074 119.074 117.940 1.134 RESID 63 (K): HA 3.795 3.795 4.150 -0.355 RESID 63 (K): C 177.429 177.429 177.711 -0.282 RESID 63 (K): CA 58.089 58.089 58.567 -0.478 RESID 63 (K): CB 32.745 32.745 32.030 0.715 RESID 64 (R): N 118.825 118.825 118.102 0.723 RESID 64 (R): HA 4.084 4.084 4.085 -0.001 RESID 64 (R): C 177.231 177.231 177.957 -0.726 RESID 64 (R): CA 57.470 57.470 58.033 -0.563 RESID 64 (R): CB 30.278 30.278 30.249 0.029 RESID 65 (I): N 120.523 120.523 117.377 3.146 RESID 65 (I): HA 3.873 3.873 3.917 -0.044 RESID 65 (I): C 177.198 177.198 175.836 1.362 RESID 65 (I): CA 62.392 62.392 62.188 0.204 RESID 65 (I): CB 38.398 38.398 38.545 -0.147 RESID 66 (K): N 123.201 123.201 121.623 1.578 RESID 66 (K): HA 4.073 4.073 4.194 -0.121 RESID 66 (K): C 176.387 176.387 176.910 -0.523 RESID 66 (K): CA 56.625 56.625 56.055 0.570 RESID 66 (K): CB 32.364 32.364 29.931 2.433 RESID 67 (A): N 123.500 123.500 127.304 -3.804 RESID 67 (A): HA 4.202 4.202 4.003 0.199 RESID 67 (A): C 177.870 177.870 177.726 0.144 RESID 67 (A): CA 52.583 52.583 54.461 -1.878 RESID 67 (A): CB 19.086 19.086 18.963 0.123 RESID 68 (G): N 107.120 107.120 105.012 2.108 RESID 68 (G): C 173.688 173.688 174.255 -0.567 RESID 68 (G): CA 45.348 45.348 45.038 0.310 RESID 69 (N): N 118.671 118.671 118.987 -0.316 RESID 69 (N): HA 4.683 4.683 4.984 -0.301 RESID 69 (N): C 174.792 174.792 176.220 -1.428 RESID 69 (N): CA 53.009 53.009 53.344 -0.335 RESID 69 (N): CB 39.064 39.064 40.564 -1.500 RESID 70 (V): N 119.480 119.480 119.168 0.312 RESID 70 (V): HA 4.130 4.130 3.705 0.425 RESID 70 (V): C 175.126 175.126 175.352 -0.226 RESID 70 (V): CA 62.091 62.091 63.221 -1.130 RESID 70 (V): CB 32.863 32.863 31.731 1.132 N HA C CA CB H RESID 4 (G): 2.332 ----- -0.515 0.073 ----- ----- RESID 5 (G): -0.818 ----- 0.365 0.647 ----- ----- RESID 6 (K): -0.032 -0.204 1.658 0.374 -0.145 ----- RESID 7 (S): 0.393 -0.459 0.691 0.642 -1.236 ----- RESID 8 (R): 2.837 -0.114 1.403 -0.859 -1.258 ----- RESID 9 (R): -1.006 -0.272 1.365 -0.064 -0.560 ----- RESID 10 (R): 0.593 -0.395 0.280 0.717 -0.968 ----- RESID 11 (R): -1.933 0.405 1.150 -0.472 1.028 ----- RESID 12 (T): -1.110 -0.185 -1.486 -1.063 -0.052 ----- RESID 13 (A): 1.517 -0.040 0.498 -0.834 1.600 ----- RESID 14 (F): -5.724 -0.134 0.286 0.363 -0.986 ----- RESID 15 (T): -2.294 -0.233 -0.605 -0.861 0.391 ----- RESID 16 (S): 0.104 -0.150 -0.064 0.832 -0.746 ----- RESID 17 (E): -0.045 -0.033 0.241 0.517 -0.228 ----- RESID 18 (Q): 0.830 -0.249 -1.110 0.527 -0.724 ----- RESID 19 (L): -1.189 -0.360 -0.120 1.456 0.357 ----- RESID 20 (L): -2.014 -0.144 1.134 0.377 0.893 ----- RESID 21 (E): -0.654 0.042 -3.354 -1.007 0.673 ----- RESID 22 (L): 2.740 -0.502 ----- 0.310 -2.638 ----- RESID 23 (R): -0.579 -0.279 ----- 1.394 -0.199 ----- RESID 24 (K): 1.014 -0.071 ----- 0.372 0.379 ----- RESID 25 (E): 1.087 0.038 -0.677 -0.190 -0.648 ----- RESID 26 (F): 1.416 0.456 -0.573 -1.237 0.195 ----- RESID 27 (H): 0.386 -0.518 ----- 0.345 -3.282 ----- RESID 28 (C): -4.957 ----- 1.236 -11.303 21.082 ----- RESID 29 (K): 2.410 -0.124 -2.278 1.076 0.393 ----- RESID 30 (K): -0.564 -0.660 -0.512 -0.289 -0.267 ----- RESID 31 (Y): -2.338 -0.384 ----- 0.419 1.817 ----- RESID 32 (L): -1.338 -0.021 0.377 -0.999 1.903 ----- RESID 33 (S): -1.322 0.112 -1.208 -1.992 1.090 ----- RESID 34 (L): -2.004 -0.196 1.515 0.383 0.666 ----- RESID 35 (T): 1.902 -0.321 0.228 -0.003 0.024 ----- RESID 36 (E): 0.657 -0.139 0.177 -0.528 1.401 ----- RESID 37 (R): -0.242 -0.343 -0.432 1.408 0.654 ----- RESID 38 (S): -1.134 -0.225 0.246 0.288 -0.256 ----- RESID 39 (Q): -0.490 -0.003 0.279 -0.201 -0.631 ----- RESID 40 (I): 7.071 -0.113 0.276 3.445 2.069 ----- RESID 41 (A): 0.089 -0.554 0.326 1.576 -2.014 ----- RESID 42 (H): -6.712 0.008 -0.107 -0.483 -1.169 ----- RESID 43 (A): -0.545 -0.087 1.163 0.314 -0.261 ----- RESID 44 (L): -0.787 -0.169 0.059 0.478 0.114 ----- RESID 45 (K): 0.836 0.086 -0.619 -0.081 -1.487 ----- RESID 46 (L): 1.190 0.326 -0.115 -1.063 3.740 ----- RESID 47 (S): 0.264 0.177 0.167 -0.623 0.643 ----- RESID 48 (E): -2.633 -0.451 -0.174 1.411 -0.773 ----- RESID 49 (V): -0.975 -0.038 -1.117 -0.222 0.134 ----- RESID 50 (Q): 0.568 -0.131 0.530 0.157 0.972 ----- RESID 51 (V): -0.129 -0.424 -1.296 0.976 1.513 ----- RESID 52 (K): -0.017 0.047 0.158 0.153 1.194 ----- RESID 53 (I): 0.623 -0.218 -0.205 -0.194 0.002 ----- RESID 54 (W): -0.946 -0.134 1.130 1.252 -0.774 ----- RESID 55 (F): 1.440 -0.673 -0.275 0.412 0.675 ----- RESID 56 (Q): -0.483 -0.150 0.650 0.620 0.473 ----- RESID 57 (N): 0.763 -0.046 -0.089 -0.802 -0.470 ----- RESID 58 (E): 3.505 -0.431 0.820 -0.461 -1.481 ----- RESID 59 (R): 0.401 -0.349 0.497 1.860 1.422 ----- RESID 60 (A): -0.535 -0.467 1.154 0.555 -1.590 ----- RESID 61 (K): -0.641 -0.123 -0.227 0.332 0.750 ----- RESID 62 (W): -0.495 -0.053 -0.964 -1.825 -1.407 ----- RESID 63 (K): 1.134 -0.355 -0.282 -0.478 0.715 ----- RESID 64 (R): 0.723 -0.001 -0.726 -0.563 0.029 ----- RESID 65 (I): 3.146 -0.044 1.362 0.204 -0.147 ----- RESID 66 (K): 1.578 -0.121 -0.523 0.570 2.433 ----- RESID 67 (A): -3.804 0.199 0.144 -1.878 0.123 ----- RESID 68 (G): 2.108 ----- -0.567 0.310 ----- ----- RESID 69 (N): -0.316 -0.301 -1.428 -0.335 -1.500 ----- RESID 70 (V): 0.312 0.425 -0.226 -1.130 1.132 ----- DATA CS_STAT_INFO N RMS: 2.067 ppm Count: 67 Average Difference: 0.072 +/- 2.082 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 66 Average Difference: 0.151 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.931 ppm Count: 63 Average Difference: -0.014 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 1.655 ppm Count: 68 Average Difference: 0.061 +/- 1.667 ppm DATA CS_STAT_INFO CB RMS: 2.880 ppm Count: 65 Average Difference: -0.371 +/- 2.878 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.365 4.365 4.329 0.036 RESID 3 (P): C 177.410 177.410 177.165 0.245 RESID 3 (P): CA 63.261 63.261 63.754 -0.493 RESID 3 (P): CB 31.782 31.782 32.432 -0.650 RESID 4 (G): N 109.481 109.481 107.664 1.817 RESID 4 (G): C 173.688 173.688 174.505 -0.817 RESID 4 (G): CA 45.075 45.075 44.967 0.109 RESID 5 (G): N 108.665 108.665 110.284 -1.619 RESID 5 (G): C 174.231 174.231 174.372 -0.141 RESID 5 (G): CA 45.382 45.382 44.452 0.930 RESID 6 (K): N 120.860 120.860 119.425 1.435 RESID 6 (K): HA 4.256 4.256 4.458 -0.202 RESID 6 (K): C 176.715 176.715 175.491 1.224 RESID 6 (K): CA 56.292 56.292 56.912 -0.620 RESID 6 (K): CB 32.806 32.806 33.099 -0.293 RESID 7 (S): N 116.762 116.762 115.173 1.589 RESID 7 (S): HA 4.344 4.344 4.614 -0.270 RESID 7 (S): C 174.437 174.437 173.329 1.108 RESID 7 (S): CA 58.373 58.373 57.345 1.028 RESID 7 (S): CB 63.557 63.557 64.852 -1.295 RESID 8 (R): N 123.315 123.315 121.563 1.752 RESID 8 (R): HA 4.263 4.263 4.588 -0.325 RESID 8 (R): C 176.017 176.017 176.161 -0.144 RESID 8 (R): CA 55.951 55.951 55.653 0.298 RESID 8 (R): CB 30.533 30.533 30.930 -0.397 RESID 9 (R): N 122.423 122.423 121.297 1.126 RESID 9 (R): HA 4.228 4.228 4.587 -0.359 RESID 9 (R): C 176.001 176.001 174.597 1.404 RESID 9 (R): CA 55.936 55.936 55.064 0.872 RESID 9 (R): CB 30.625 30.625 32.431 -1.806 RESID 10 (R): N 123.297 123.297 125.099 -1.802 RESID 10 (R): HA 4.249 4.249 4.384 -0.135 RESID 10 (R): C 176.008 176.008 176.461 -0.453 RESID 10 (R): CA 55.866 55.866 56.642 -0.776 RESID 10 (R): CB 30.716 30.716 30.328 0.388 RESID 11 (R): N 123.308 123.308 125.652 -2.344 RESID 11 (R): HA 4.312 4.312 4.453 -0.141 RESID 11 (R): C 176.115 176.115 174.821 1.294 RESID 11 (R): CA 56.079 56.079 55.131 0.948 RESID 11 (R): CB 30.783 30.783 30.316 0.467 RESID 12 (T): N 116.294 116.294 113.536 2.758 RESID 12 (T): HA 4.193 4.193 4.167 0.026 RESID 12 (T): C 173.498 173.498 173.964 -0.466 RESID 12 (T): CA 61.491 61.491 62.744 -1.253 RESID 12 (T): CB 69.706 69.706 69.149 0.557 RESID 13 (A): N 127.117 127.117 125.286 1.831 RESID 13 (A): HA 4.221 4.221 4.533 -0.312 RESID 13 (A): C 176.874 176.874 176.450 0.424 RESID 13 (A): CA 52.023 52.023 52.409 -0.386 RESID 13 (A): CB 19.632 19.632 18.460 1.172 RESID 14 (F): N 118.798 118.798 123.403 -4.605 RESID 14 (F): HA 4.892 4.892 4.886 0.006 RESID 14 (F): C 176.653 176.653 176.176 0.477 RESID 14 (F): CA 56.134 56.134 55.930 0.204 RESID 14 (F): CB 40.512 40.512 41.332 -0.820 RESID 15 (T): N 113.522 113.522 115.705 -2.183 RESID 15 (T): HA 4.426 4.426 4.583 -0.157 RESID 15 (T): C 175.371 175.371 175.743 -0.372 RESID 15 (T): CA 60.434 60.434 61.016 -0.582 RESID 15 (T): CB 70.826 70.826 70.200 0.626 RESID 16 (S): N 116.611 116.611 116.366 0.245 RESID 16 (S): HA 3.862 3.862 4.100 -0.238 RESID 16 (S): C 176.742 176.742 175.974 0.768 RESID 16 (S): CA 62.165 62.165 61.600 0.565 RESID 16 (S): CB 61.908 61.908 62.914 -1.006 RESID 17 (E): N 120.901 120.901 121.147 -0.246 RESID 17 (E): HA 3.943 3.943 4.036 -0.093 RESID 17 (E): C 178.802 178.802 178.278 0.524 RESID 17 (E): CA 60.081 60.081 59.039 1.042 RESID 17 (E): CB 29.106 29.106 29.442 -0.336 RESID 18 (Q): N 118.523 118.523 118.217 0.306 RESID 18 (Q): HA 3.746 3.746 4.012 -0.266 RESID 18 (Q): C 177.493 177.493 178.802 -1.309 RESID 18 (Q): CA 58.884 58.884 58.330 0.554 RESID 18 (Q): CB 28.058 28.058 28.659 -0.601 RESID 19 (L): N 117.349 117.349 118.545 -1.196 RESID 19 (L): HA 3.532 3.532 3.744 -0.212 RESID 19 (L): C 178.289 178.289 178.403 -0.114 RESID 19 (L): CA 57.719 57.719 56.565 1.154 RESID 19 (L): CB 41.990 41.990 41.604 0.386 RESID 20 (L): N 118.800 118.800 120.266 -1.466 RESID 20 (L): HA 3.872 3.872 4.036 -0.164 RESID 20 (L): C 179.808 179.808 178.228 1.580 RESID 20 (L): CA 58.332 58.332 57.497 0.835 RESID 20 (L): CB 42.004 42.004 42.296 -0.292 RESID 21 (E): N 118.036 118.036 119.026 -0.990 RESID 21 (E): HA 4.037 4.037 3.982 0.055 RESID 21 (E): C 175.996 175.996 179.347 -3.351 RESID 21 (E): CA 58.410 58.410 59.504 -1.094 RESID 21 (E): CB 29.813 29.813 29.487 0.326 RESID 22 (L): N 121.854 121.854 119.705 2.149 RESID 22 (L): HA 3.486 3.486 3.958 -0.472 RESID 22 (L): CA 58.255 58.255 58.439 -0.184 RESID 22 (L): CB 38.435 38.435 41.202 -2.767 RESID 23 (R): N 116.956 116.956 116.816 0.140 RESID 23 (R): HA 3.925 3.925 4.138 -0.213 RESID 23 (R): CA 60.148 60.148 59.090 1.058 RESID 23 (R): CB 30.011 30.011 30.323 -0.312 RESID 24 (K): N 121.392 121.392 118.647 2.745 RESID 24 (K): HA 3.981 3.981 4.531 -0.550 RESID 24 (K): CA 59.709 59.709 58.360 1.349 RESID 24 (K): CB 32.442 32.442 31.999 0.443 RESID 25 (E): N 119.698 119.698 118.118 1.580 RESID 25 (E): HA 4.240 4.240 4.297 -0.057 RESID 25 (E): C 178.495 178.495 177.928 0.567 RESID 25 (E): CA 58.763 58.763 58.422 0.341 RESID 25 (E): CB 28.715 28.715 30.293 -1.578 RESID 26 (F): N 121.062 121.062 120.160 0.902 RESID 26 (F): HA 4.631 4.631 4.349 0.282 RESID 26 (F): C 176.071 176.071 176.073 -0.002 RESID 26 (F): CA 59.830 59.830 61.145 -1.315 RESID 26 (F): CB 39.581 39.581 39.443 0.138 RESID 27 (H): N 115.944 115.944 113.662 2.282 RESID 27 (H): HA 4.034 4.034 4.274 -0.240 RESID 27 (H): CA 58.231 58.231 56.837 1.394 RESID 27 (H): CB 29.096 29.096 29.484 -0.388 RESID 28 (C): N 113.854 113.854 118.910 -5.056 RESID 28 (C): C 175.913 175.913 174.373 1.540 RESID 28 (C): CA 51.047 51.047 59.661 -8.614 RESID 28 (C): CB 49.898 49.898 30.296 19.602 RESID 29 (K): N 121.350 121.350 121.296 0.054 RESID 29 (K): HA 4.264 4.264 4.393 -0.129 RESID 29 (K): C 172.365 172.365 177.041 -4.676 RESID 29 (K): CA 56.072 56.072 55.340 0.732 RESID 29 (K): CB 35.073 35.073 33.546 1.527 RESID 30 (K): N 117.744 117.744 123.919 -6.175 RESID 30 (K): HA 3.716 3.716 3.954 -0.238 RESID 30 (K): C 174.932 174.932 176.039 -1.107 RESID 30 (K): CA 55.928 55.928 57.724 -1.796 RESID 30 (K): CB 32.548 32.548 32.774 -0.226 RESID 31 (Y): N 113.437 113.437 114.362 -0.925 RESID 31 (Y): HA 4.500 4.500 4.658 -0.158 RESID 31 (Y): CA 56.394 56.394 55.702 0.693 RESID 31 (Y): CB 41.161 41.161 39.188 1.973 RESID 32 (L): N 122.416 122.416 122.742 -0.326 RESID 32 (L): HA 4.621 4.621 4.551 0.070 RESID 32 (L): C 177.448 177.448 177.232 0.216 RESID 32 (L): CA 52.785 52.785 54.116 -1.331 RESID 32 (L): CB 44.699 44.699 41.731 2.968 RESID 33 (S): N 119.021 119.021 119.251 -0.230 RESID 33 (S): HA 4.495 4.495 4.483 0.012 RESID 33 (S): C 174.599 174.599 176.021 -1.422 RESID 33 (S): CA 56.591 56.591 58.519 -1.928 RESID 33 (S): CB 64.944 64.944 64.100 0.844 RESID 34 (L): N 121.555 121.555 123.693 -2.138 RESID 34 (L): HA 3.906 3.906 4.092 -0.186 RESID 34 (L): C 179.869 179.869 178.741 1.128 RESID 34 (L): CA 58.918 58.918 59.140 -0.222 RESID 34 (L): CB 41.385 41.385 40.520 0.865 RESID 35 (T): N 113.629 113.629 113.519 0.110 RESID 35 (T): HA 3.861 3.861 4.066 -0.205 RESID 35 (T): C 176.846 176.846 176.694 0.152 RESID 35 (T): CA 65.790 65.790 66.106 -0.316 RESID 35 (T): CB 68.421 68.421 68.358 0.063 RESID 36 (E): N 122.918 122.918 122.252 0.666 RESID 36 (E): HA 3.911 3.911 3.867 0.044 RESID 36 (E): C 178.858 178.858 178.674 0.184 RESID 36 (E): CA 58.847 58.847 60.048 -1.201 RESID 36 (E): CB 30.538 30.538 29.042 1.496 RESID 37 (R): N 119.042 119.042 117.449 1.593 RESID 37 (R): HA 3.684 3.684 4.009 -0.325 RESID 37 (R): C 177.748 177.748 176.781 0.967 RESID 37 (R): CA 60.036 60.036 58.480 1.556 RESID 37 (R): CB 30.812 30.812 30.130 0.682 RESID 38 (S): N 113.447 113.447 113.921 -0.474 RESID 38 (S): HA 4.004 4.004 4.468 -0.464 RESID 38 (S): C 176.517 176.517 176.215 0.302 RESID 38 (S): CA 61.804 61.804 60.069 1.735 RESID 38 (S): CB 62.810 62.810 63.541 -0.731 RESID 39 (Q): N 121.739 121.739 123.277 -1.538 RESID 39 (Q): HA 4.047 4.047 4.013 0.034 RESID 39 (Q): C 178.889 178.889 178.130 0.759 RESID 39 (Q): CA 59.090 59.090 59.540 -0.450 RESID 39 (Q): CB 28.315 28.315 28.886 -0.571 RESID 40 (I): N 121.471 121.471 116.914 4.557 RESID 40 (I): HA 3.837 3.837 3.970 -0.133 RESID 40 (I): C 176.844 176.844 177.382 -0.538 RESID 40 (I): CA 64.398 64.398 61.356 3.042 RESID 40 (I): CB 38.175 38.175 36.349 1.826 RESID 41 (A): N 121.897 121.897 122.642 -0.745 RESID 41 (A): HA 3.594 3.594 4.092 -0.498 RESID 41 (A): C 179.238 179.238 178.621 0.617 RESID 41 (A): CA 55.926 55.926 54.400 1.526 RESID 41 (A): CB 17.584 17.584 18.926 -1.342 RESID 42 (H): N 114.139 114.139 120.079 -5.940 RESID 42 (H): HA 4.323 4.323 4.258 0.065 RESID 42 (H): C 178.003 178.003 178.202 -0.199 RESID 42 (H): CA 58.745 58.745 59.610 -0.865 RESID 42 (H): CB 28.762 28.762 30.073 -1.310 RESID 43 (A): N 121.931 121.931 122.811 -0.880 RESID 43 (A): HA 3.992 3.992 4.182 -0.190 RESID 43 (A): C 179.235 179.235 177.752 1.483 RESID 43 (A): CA 54.911 54.911 54.831 0.080 RESID 43 (A): CB 18.403 18.403 18.842 -0.439 RESID 44 (L): N 114.067 114.067 111.924 2.143 RESID 44 (L): HA 4.239 4.239 4.626 -0.387 RESID 44 (L): C 175.891 175.891 175.824 0.067 RESID 44 (L): CA 54.236 54.236 53.459 0.777 RESID 44 (L): CB 42.580 42.580 42.307 0.273 RESID 45 (K): N 116.940 116.940 114.574 2.366 RESID 45 (K): HA 3.877 3.877 3.746 0.131 RESID 45 (K): C 175.207 175.207 176.036 -0.829 RESID 45 (K): CA 57.254 57.254 57.380 -0.126 RESID 45 (K): CB 28.397 28.397 30.376 -1.979 RESID 46 (L): N 119.505 119.505 118.926 0.579 RESID 46 (L): HA 4.707 4.707 4.363 0.344 RESID 46 (L): C 175.958 175.958 176.259 -0.301 RESID 46 (L): CA 52.339 52.339 54.148 -1.810 RESID 46 (L): CB 47.312 47.312 42.953 4.359 RESID 47 (S): N 114.844 114.844 115.011 -0.167 RESID 47 (S): HA 4.641 4.641 4.486 0.155 RESID 47 (S): C 175.899 175.899 175.883 0.016 RESID 47 (S): CA 56.675 56.675 58.223 -1.548 RESID 47 (S): CB 64.911 64.911 64.041 0.870 RESID 48 (E): N 122.920 122.920 123.295 -0.375 RESID 48 (E): HA 3.595 3.595 4.125 -0.530 RESID 48 (E): C 178.430 178.430 178.705 -0.275 RESID 48 (E): CA 61.115 61.115 59.805 1.310 RESID 48 (E): CB 29.010 29.010 29.495 -0.485 RESID 49 (V): N 118.053 118.053 119.158 -1.105 RESID 49 (V): HA 3.690 3.690 3.832 -0.142 RESID 49 (V): C 177.001 177.001 178.261 -1.260 RESID 49 (V): CA 65.753 65.753 66.198 -0.445 RESID 49 (V): CB 31.809 31.809 30.885 0.924 RESID 50 (Q): N 119.121 119.121 118.194 0.927 RESID 50 (Q): HA 4.074 4.074 4.158 -0.084 RESID 50 (Q): C 179.480 179.480 179.076 0.404 RESID 50 (Q): CA 59.254 59.254 59.144 0.110 RESID 50 (Q): CB 29.657 29.657 28.425 1.232 RESID 51 (V): N 118.983 118.983 119.795 -0.812 RESID 51 (V): HA 3.644 3.644 3.990 -0.346 RESID 51 (V): C 176.652 176.652 178.067 -1.415 RESID 51 (V): CA 67.421 67.421 66.823 0.598 RESID 51 (V): CB 32.160 32.160 30.920 1.240 RESID 52 (K): N 120.962 120.962 120.662 0.300 RESID 52 (K): HA 4.167 4.167 4.098 0.069 RESID 52 (K): C 179.592 179.592 179.467 0.125 RESID 52 (K): CA 59.948 59.948 59.843 0.105 RESID 52 (K): CB 33.291 33.291 32.403 0.888 RESID 53 (I): N 120.085 120.085 117.861 2.224 RESID 53 (I): HA 3.735 3.735 3.956 -0.221 RESID 53 (I): C 177.452 177.452 178.265 -0.813 RESID 53 (I): CA 64.226 64.226 62.365 1.861 RESID 53 (I): CB 38.026 38.026 36.511 1.515 RESID 54 (W): N 122.169 122.169 123.022 -0.853 RESID 54 (W): HA 3.987 3.987 4.145 -0.158 RESID 54 (W): C 179.143 179.143 178.254 0.889 RESID 54 (W): CA 63.592 63.592 62.080 1.512 RESID 54 (W): CB 28.940 28.940 29.489 -0.549 RESID 55 (F): N 118.530 118.530 118.198 0.332 RESID 55 (F): HA 3.654 3.654 4.486 -0.832 RESID 55 (F): C 177.833 177.833 178.323 -0.490 RESID 55 (F): CA 63.202 63.202 61.934 1.268 RESID 55 (F): CB 39.539 39.539 39.139 0.400 RESID 56 (Q): N 118.313 118.313 118.834 -0.521 RESID 56 (Q): HA 3.889 3.889 4.056 -0.167 RESID 56 (Q): C 179.052 179.052 178.300 0.752 RESID 56 (Q): CA 59.485 59.485 59.272 0.213 RESID 56 (Q): CB 28.569 28.569 28.106 0.463 RESID 57 (N): N 119.607 119.607 118.050 1.557 RESID 57 (N): HA 4.281 4.281 4.471 -0.190 RESID 57 (N): C 177.385 177.385 177.267 0.118 RESID 57 (N): CA 55.392 55.392 55.923 -0.531 RESID 57 (N): CB 37.833 37.833 38.349 -0.516 RESID 58 (E): N 124.516 124.516 120.672 3.844 RESID 58 (E): HA 3.361 3.361 3.972 -0.611 RESID 58 (E): C 179.522 179.522 178.112 1.410 RESID 58 (E): CA 58.287 58.287 58.852 -0.565 RESID 58 (E): CB 27.532 27.532 29.632 -2.100 RESID 59 (R): N 118.692 118.692 119.850 -1.158 RESID 59 (R): HA 4.140 4.140 4.408 -0.268 RESID 59 (R): C 178.813 178.813 178.600 0.213 RESID 59 (R): CA 60.913 60.913 59.477 1.437 RESID 59 (R): CB 31.691 31.691 29.882 1.809 RESID 60 (A): N 120.662 120.662 121.715 -1.053 RESID 60 (A): HA 4.083 4.083 4.187 -0.104 RESID 60 (A): C 179.753 179.753 178.795 0.958 RESID 60 (A): CA 54.800 54.800 54.851 -0.051 RESID 60 (A): CB 17.898 17.898 18.272 -0.374 RESID 61 (K): N 118.620 118.620 118.637 -0.017 RESID 61 (K): HA 3.841 3.841 4.030 -0.189 RESID 61 (K): C 177.994 177.994 179.067 -1.073 RESID 61 (K): CA 58.772 58.772 58.711 0.062 RESID 61 (K): CB 32.495 32.495 32.080 0.415 RESID 62 (W): N 120.517 120.517 122.513 -1.996 RESID 62 (W): HA 4.327 4.327 4.434 -0.107 RESID 62 (W): C 177.118 177.118 178.531 -1.413 RESID 62 (W): CA 59.336 59.336 60.860 -1.524 RESID 62 (W): CB 29.119 29.119 30.012 -0.893 RESID 63 (K): N 119.074 119.074 118.220 0.854 RESID 63 (K): HA 3.795 3.795 4.242 -0.447 RESID 63 (K): C 177.429 177.429 178.797 -1.368 RESID 63 (K): CA 58.089 58.089 58.998 -0.909 RESID 63 (K): CB 32.745 32.745 32.082 0.663 RESID 64 (R): N 118.825 118.825 117.897 0.928 RESID 64 (R): HA 4.084 4.084 4.222 -0.138 RESID 64 (R): C 177.231 177.231 177.454 -0.223 RESID 64 (R): CA 57.470 57.470 57.619 -0.149 RESID 64 (R): CB 30.278 30.278 30.601 -0.323 RESID 65 (I): N 120.523 120.523 116.819 3.704 RESID 65 (I): HA 3.873 3.873 4.194 -0.321 RESID 65 (I): C 177.198 177.198 175.832 1.366 RESID 65 (I): CA 62.392 62.392 60.589 1.803 RESID 65 (I): CB 38.398 38.398 38.260 0.139 RESID 66 (K): N 123.201 123.201 122.739 0.462 RESID 66 (K): HA 4.073 4.073 4.319 -0.246 RESID 66 (K): C 176.387 176.387 177.014 -0.627 RESID 66 (K): CA 56.625 56.625 56.216 0.409 RESID 66 (K): CB 32.364 32.364 29.963 2.401 RESID 67 (A): N 123.500 123.500 123.675 -0.175 RESID 67 (A): HA 4.202 4.202 4.287 -0.085 RESID 67 (A): C 177.870 177.870 177.795 0.075 RESID 67 (A): CA 52.583 52.583 51.855 0.729 RESID 67 (A): CB 19.086 19.086 17.954 1.132 RESID 68 (G): N 107.120 107.120 107.741 -0.621 RESID 68 (G): C 173.688 173.688 174.138 -0.450 RESID 68 (G): CA 45.348 45.348 45.391 -0.043 RESID 69 (N): N 118.671 118.671 118.103 0.568 RESID 69 (N): HA 4.683 4.683 4.800 -0.117 RESID 69 (N): C 174.792 174.792 175.546 -0.754 RESID 69 (N): CA 53.009 53.009 53.338 -0.329 RESID 69 (N): CB 39.064 39.064 39.809 -0.746 RESID 70 (V): N 119.480 119.480 120.308 -0.828 RESID 70 (V): HA 4.130 4.130 3.641 0.489 RESID 70 (V): C 175.126 175.126 175.642 -0.516 RESID 70 (V): CA 62.091 62.091 63.427 -1.336 RESID 70 (V): CB 32.863 32.863 31.191 1.672 N HA C CA CB H RESID 4 (G): 1.817 ----- -0.817 0.109 ----- ----- RESID 5 (G): -1.619 ----- -0.141 0.930 ----- ----- RESID 6 (K): 1.435 -0.202 1.224 -0.620 -0.293 ----- RESID 7 (S): 1.589 -0.270 1.108 1.028 -1.295 ----- RESID 8 (R): 1.752 -0.325 -0.144 0.298 -0.397 ----- RESID 9 (R): 1.126 -0.359 1.404 0.872 -1.806 ----- RESID 10 (R): -1.802 -0.135 -0.453 -0.776 0.388 ----- RESID 11 (R): -2.344 -0.141 1.294 0.948 0.467 ----- RESID 12 (T): 2.758 0.026 -0.466 -1.253 0.557 ----- RESID 13 (A): 1.831 -0.312 0.424 -0.386 1.172 ----- RESID 14 (F): -4.605 0.006 0.477 0.204 -0.820 ----- RESID 15 (T): -2.183 -0.157 -0.372 -0.582 0.626 ----- RESID 16 (S): 0.245 -0.238 0.768 0.565 -1.006 ----- RESID 17 (E): -0.246 -0.093 0.524 1.042 -0.336 ----- RESID 18 (Q): 0.306 -0.266 -1.309 0.554 -0.601 ----- RESID 19 (L): -1.196 -0.212 -0.114 1.154 0.386 ----- RESID 20 (L): -1.466 -0.164 1.580 0.835 -0.292 ----- RESID 21 (E): -0.990 0.055 -3.351 -1.094 0.326 ----- RESID 22 (L): 2.149 -0.472 ----- -0.184 -2.767 ----- RESID 23 (R): 0.140 -0.213 ----- 1.058 -0.312 ----- RESID 24 (K): 2.745 -0.550 ----- 1.349 0.443 ----- RESID 25 (E): 1.580 -0.057 0.567 0.341 -1.578 ----- RESID 26 (F): 0.902 0.282 -0.002 -1.315 0.138 ----- RESID 27 (H): 2.282 -0.240 ----- 1.394 -0.388 ----- RESID 28 (C): -5.056 ----- 1.540 -8.614 19.602 ----- RESID 29 (K): 0.054 -0.129 -4.676 0.732 1.527 ----- RESID 30 (K): -6.175 -0.238 -1.107 -1.796 -0.226 ----- RESID 31 (Y): -0.925 -0.158 ----- 0.693 1.973 ----- RESID 32 (L): -0.326 0.070 0.216 -1.331 2.968 ----- RESID 33 (S): -0.230 0.012 -1.422 -1.928 0.844 ----- RESID 34 (L): -2.138 -0.186 1.128 -0.222 0.865 ----- RESID 35 (T): 0.110 -0.205 0.152 -0.316 0.063 ----- RESID 36 (E): 0.666 0.044 0.184 -1.201 1.496 ----- RESID 37 (R): 1.593 -0.325 0.967 1.556 0.682 ----- RESID 38 (S): -0.474 -0.464 0.302 1.735 -0.731 ----- RESID 39 (Q): -1.538 0.034 0.759 -0.450 -0.571 ----- RESID 40 (I): 4.557 -0.133 -0.538 3.042 1.826 ----- RESID 41 (A): -0.745 -0.498 0.617 1.526 -1.342 ----- RESID 42 (H): -5.940 0.065 -0.199 -0.865 -1.310 ----- RESID 43 (A): -0.880 -0.190 1.483 0.080 -0.439 ----- RESID 44 (L): 2.143 -0.387 0.067 0.777 0.273 ----- RESID 45 (K): 2.366 0.131 -0.829 -0.126 -1.979 ----- RESID 46 (L): 0.579 0.344 -0.301 -1.810 4.359 ----- RESID 47 (S): -0.167 0.155 0.016 -1.548 0.870 ----- RESID 48 (E): -0.375 -0.530 -0.275 1.310 -0.485 ----- RESID 49 (V): -1.105 -0.142 -1.260 -0.445 0.924 ----- RESID 50 (Q): 0.927 -0.084 0.404 0.110 1.232 ----- RESID 51 (V): -0.812 -0.346 -1.415 0.598 1.240 ----- RESID 52 (K): 0.300 0.069 0.125 0.105 0.888 ----- RESID 53 (I): 2.224 -0.221 -0.813 1.861 1.515 ----- RESID 54 (W): -0.853 -0.158 0.889 1.512 -0.549 ----- RESID 55 (F): 0.332 -0.832 -0.490 1.268 0.400 ----- RESID 56 (Q): -0.521 -0.167 0.752 0.213 0.463 ----- RESID 57 (N): 1.557 -0.190 0.118 -0.531 -0.516 ----- RESID 58 (E): 3.844 -0.611 1.410 -0.565 -2.100 ----- RESID 59 (R): -1.158 -0.268 0.213 1.437 1.809 ----- RESID 60 (A): -1.053 -0.104 0.958 -0.051 -0.374 ----- RESID 61 (K): -0.017 -0.189 -1.073 0.062 0.415 ----- RESID 62 (W): -1.996 -0.107 -1.413 -1.524 -0.893 ----- RESID 63 (K): 0.854 -0.447 -1.368 -0.909 0.663 ----- RESID 64 (R): 0.928 -0.138 -0.223 -0.149 -0.323 ----- RESID 65 (I): 3.704 -0.321 1.366 1.803 0.139 ----- RESID 66 (K): 0.462 -0.246 -0.627 0.409 2.401 ----- RESID 67 (A): -0.175 -0.085 0.075 0.729 1.132 ----- RESID 68 (G): -0.621 ----- -0.450 -0.043 ----- ----- RESID 69 (N): 0.568 -0.117 -0.754 -0.329 -0.746 ----- RESID 70 (V): -0.828 0.489 -0.516 -1.336 1.672 ----- DATA CS_STAT_INFO N RMS: 2.038 ppm Count: 67 Average Difference: 0.002 +/- 2.054 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 66 Average Difference: 0.160 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 1.101 ppm Count: 63 Average Difference: 0.057 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 1.485 ppm Count: 68 Average Difference: -0.021 +/- 1.495 ppm DATA CS_STAT_INFO CB RMS: 2.729 ppm Count: 65 Average Difference: -0.486 +/- 2.707 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.365 4.365 4.366 -0.001 RESID 3 (P): C 177.410 177.410 177.403 0.007 RESID 3 (P): CA 63.261 63.261 62.762 0.499 RESID 3 (P): CB 31.782 31.782 32.297 -0.515 RESID 4 (G): N 109.481 109.481 107.473 2.008 RESID 4 (G): C 173.688 173.688 174.703 -1.015 RESID 4 (G): CA 45.075 45.075 44.415 0.660 RESID 5 (G): N 108.665 108.665 107.655 1.010 RESID 5 (G): C 174.231 174.231 173.840 0.391 RESID 5 (G): CA 45.382 45.382 44.830 0.552 RESID 6 (K): N 120.860 120.860 121.286 -0.426 RESID 6 (K): HA 4.256 4.256 4.400 -0.144 RESID 6 (K): C 176.715 176.715 175.418 1.297 RESID 6 (K): CA 56.292 56.292 55.615 0.677 RESID 6 (K): CB 32.806 32.806 34.190 -1.384 RESID 7 (S): N 116.762 116.762 117.848 -1.086 RESID 7 (S): HA 4.344 4.344 4.441 -0.097 RESID 7 (S): C 174.437 174.437 173.403 1.034 RESID 7 (S): CA 58.373 58.373 58.843 -0.470 RESID 7 (S): CB 63.557 63.557 63.803 -0.246 RESID 8 (R): N 123.315 123.315 123.224 0.091 RESID 8 (R): HA 4.263 4.263 4.515 -0.252 RESID 8 (R): C 176.017 176.017 175.208 0.809 RESID 8 (R): CA 55.951 55.951 55.492 0.459 RESID 8 (R): CB 30.533 30.533 30.733 -0.200 RESID 9 (R): N 122.423 122.423 123.129 -0.706 RESID 9 (R): HA 4.228 4.228 4.326 -0.098 RESID 9 (R): C 176.001 176.001 176.193 -0.192 RESID 9 (R): CA 55.936 55.936 55.554 0.382 RESID 9 (R): CB 30.625 30.625 31.003 -0.378 RESID 10 (R): N 123.297 123.297 121.519 1.778 RESID 10 (R): HA 4.249 4.249 3.921 0.328 RESID 10 (R): C 176.008 176.008 174.535 1.473 RESID 10 (R): CA 55.866 55.866 56.579 -0.713 RESID 10 (R): CB 30.716 30.716 29.364 1.352 RESID 11 (R): N 123.308 123.308 122.843 0.465 RESID 11 (R): HA 4.312 4.312 4.439 -0.127 RESID 11 (R): C 176.115 176.115 175.566 0.549 RESID 11 (R): CA 56.079 56.079 55.664 0.415 RESID 11 (R): CB 30.783 30.783 31.963 -1.180 RESID 12 (T): N 116.294 116.294 119.107 -2.813 RESID 12 (T): HA 4.193 4.193 4.377 -0.184 RESID 12 (T): C 173.498 173.498 175.265 -1.767 RESID 12 (T): CA 61.491 61.491 62.525 -1.034 RESID 12 (T): CB 69.706 69.706 69.554 0.152 RESID 13 (A): N 127.117 127.117 125.532 1.585 RESID 13 (A): HA 4.221 4.221 4.490 -0.269 RESID 13 (A): C 176.874 176.874 176.371 0.503 RESID 13 (A): CA 52.023 52.023 51.718 0.305 RESID 13 (A): CB 19.632 19.632 18.028 1.604 RESID 14 (F): N 118.798 118.798 122.793 -3.995 RESID 14 (F): HA 4.892 4.892 5.051 -0.159 RESID 14 (F): C 176.653 176.653 176.869 -0.216 RESID 14 (F): CA 56.134 56.134 54.807 1.327 RESID 14 (F): CB 40.512 40.512 40.137 0.375 RESID 15 (T): N 113.522 113.522 115.775 -2.253 RESID 15 (T): HA 4.426 4.426 4.530 -0.104 RESID 15 (T): C 175.371 175.371 175.752 -0.381 RESID 15 (T): CA 60.434 60.434 61.263 -0.829 RESID 15 (T): CB 70.826 70.826 70.343 0.483 RESID 16 (S): N 116.611 116.611 116.972 -0.361 RESID 16 (S): HA 3.862 3.862 4.079 -0.217 RESID 16 (S): C 176.742 176.742 176.434 0.308 RESID 16 (S): CA 62.165 62.165 62.254 -0.089 RESID 16 (S): CB 61.908 61.908 62.902 -0.994 RESID 17 (E): N 120.901 120.901 120.293 0.608 RESID 17 (E): HA 3.943 3.943 3.935 0.008 RESID 17 (E): C 178.802 178.802 178.531 0.271 RESID 17 (E): CA 60.081 60.081 59.786 0.295 RESID 17 (E): CB 29.106 29.106 28.846 0.260 RESID 18 (Q): N 118.523 118.523 118.395 0.128 RESID 18 (Q): HA 3.746 3.746 3.880 -0.134 RESID 18 (Q): C 177.493 177.493 178.259 -0.766 RESID 18 (Q): CA 58.884 58.884 58.434 0.450 RESID 18 (Q): CB 28.058 28.058 28.738 -0.680 RESID 19 (L): N 117.349 117.349 118.697 -1.348 RESID 19 (L): HA 3.532 3.532 3.676 -0.144 RESID 19 (L): C 178.289 178.289 178.680 -0.391 RESID 19 (L): CA 57.719 57.719 56.784 0.935 RESID 19 (L): CB 41.990 41.990 41.503 0.487 RESID 20 (L): N 118.800 118.800 120.577 -1.777 RESID 20 (L): HA 3.872 3.872 3.843 0.029 RESID 20 (L): C 179.808 179.808 178.635 1.173 RESID 20 (L): CA 58.332 58.332 57.918 0.414 RESID 20 (L): CB 42.004 42.004 41.821 0.183 RESID 21 (E): N 118.036 118.036 118.596 -0.560 RESID 21 (E): HA 4.037 4.037 3.946 0.091 RESID 21 (E): C 175.996 175.996 179.247 -3.251 RESID 21 (E): CA 58.410 58.410 59.362 -0.952 RESID 21 (E): CB 29.813 29.813 29.149 0.663 RESID 22 (L): N 121.854 121.854 117.360 4.494 RESID 22 (L): HA 3.486 3.486 3.884 -0.398 RESID 22 (L): CA 58.255 58.255 56.523 1.732 RESID 22 (L): CB 38.435 38.435 40.895 -2.460 RESID 23 (R): N 116.956 116.956 117.832 -0.876 RESID 23 (R): HA 3.925 3.925 4.153 -0.228 RESID 23 (R): CA 60.148 60.148 58.389 1.759 RESID 23 (R): CB 30.011 30.011 30.145 -0.134 RESID 24 (K): N 121.392 121.392 118.958 2.434 RESID 24 (K): HA 3.981 3.981 4.207 -0.226 RESID 24 (K): CA 59.709 59.709 58.534 1.175 RESID 24 (K): CB 32.442 32.442 32.670 -0.228 RESID 25 (E): N 119.698 119.698 119.760 -0.062 RESID 25 (E): HA 4.240 4.240 4.219 0.021 RESID 25 (E): C 178.495 178.495 179.289 -0.794 RESID 25 (E): CA 58.763 58.763 58.628 0.135 RESID 25 (E): CB 28.715 28.715 29.136 -0.421 RESID 26 (F): N 121.062 121.062 121.577 -0.515 RESID 26 (F): HA 4.631 4.631 4.400 0.231 RESID 26 (F): C 176.071 176.071 177.021 -0.950 RESID 26 (F): CA 59.830 59.830 61.154 -1.324 RESID 26 (F): CB 39.581 39.581 39.116 0.465 RESID 27 (H): N 115.944 115.944 116.287 -0.343 RESID 27 (H): HA 4.034 4.034 4.274 -0.240 RESID 27 (H): CA 58.231 58.231 57.870 0.361 RESID 27 (H): CB 29.096 29.096 29.873 -0.777 RESID 28 (C): N 113.854 113.854 118.175 -4.321 RESID 28 (C): C 175.913 175.913 174.554 1.359 RESID 28 (C): CA 51.047 51.047 60.376 -9.329 RESID 28 (C): CB 49.898 49.898 28.918 20.980 RESID 29 (K): N 121.350 121.350 116.462 4.888 RESID 29 (K): HA 4.264 4.264 4.365 -0.101 RESID 29 (K): C 172.365 172.365 174.731 -2.366 RESID 29 (K): CA 56.072 56.072 55.992 0.080 RESID 29 (K): CB 35.073 35.073 34.635 0.438 RESID 30 (K): N 117.744 117.744 117.526 0.218 RESID 30 (K): HA 3.716 3.716 4.377 -0.661 RESID 30 (K): C 174.932 174.932 175.222 -0.290 RESID 30 (K): CA 55.928 55.928 57.060 -1.132 RESID 30 (K): CB 32.548 32.548 33.844 -1.296 RESID 31 (Y): N 113.437 113.437 118.571 -5.134 RESID 31 (Y): HA 4.500 4.500 4.575 -0.075 RESID 31 (Y): CA 56.394 56.394 57.021 -0.627 RESID 31 (Y): CB 41.161 41.161 41.033 0.127 RESID 32 (L): N 122.416 122.416 122.329 0.087 RESID 32 (L): HA 4.621 4.621 4.752 -0.131 RESID 32 (L): C 177.448 177.448 176.427 1.021 RESID 32 (L): CA 52.785 52.785 53.377 -0.592 RESID 32 (L): CB 44.699 44.699 44.547 0.152 RESID 33 (S): N 119.021 119.021 116.357 2.664 RESID 33 (S): HA 4.495 4.495 4.489 0.006 RESID 33 (S): C 174.599 174.599 176.019 -1.420 RESID 33 (S): CA 56.591 56.591 58.274 -1.683 RESID 33 (S): CB 64.944 64.944 64.332 0.612 RESID 34 (L): N 121.555 121.555 124.275 -2.720 RESID 34 (L): HA 3.906 3.906 4.139 -0.233 RESID 34 (L): C 179.869 179.869 178.952 0.917 RESID 34 (L): CA 58.918 58.918 58.715 0.203 RESID 34 (L): CB 41.385 41.385 40.595 0.790 RESID 35 (T): N 113.629 113.629 113.343 0.286 RESID 35 (T): HA 3.861 3.861 3.998 -0.137 RESID 35 (T): C 176.846 176.846 175.966 0.880 RESID 35 (T): CA 65.790 65.790 65.786 0.004 RESID 35 (T): CB 68.421 68.421 68.566 -0.145 RESID 36 (E): N 122.918 122.918 120.368 2.550 RESID 36 (E): HA 3.911 3.911 4.244 -0.333 RESID 36 (E): C 178.858 178.858 178.507 0.351 RESID 36 (E): CA 58.847 58.847 58.378 0.469 RESID 36 (E): CB 30.538 30.538 29.254 1.284 RESID 37 (R): N 119.042 119.042 120.417 -1.375 RESID 37 (R): HA 3.684 3.684 3.971 -0.287 RESID 37 (R): C 177.748 177.748 178.809 -1.061 RESID 37 (R): CA 60.036 60.036 59.420 0.616 RESID 37 (R): CB 30.812 30.812 29.985 0.827 RESID 38 (S): N 113.447 113.447 113.240 0.207 RESID 38 (S): HA 4.004 4.004 4.138 -0.134 RESID 38 (S): C 176.517 176.517 176.482 0.035 RESID 38 (S): CA 61.804 61.804 60.960 0.844 RESID 38 (S): CB 62.810 62.810 62.946 -0.136 RESID 39 (Q): N 121.739 121.739 121.539 0.200 RESID 39 (Q): HA 4.047 4.047 4.137 -0.090 RESID 39 (Q): C 178.889 178.889 178.202 0.687 RESID 39 (Q): CA 59.090 59.090 58.725 0.365 RESID 39 (Q): CB 28.315 28.315 29.017 -0.702 RESID 40 (I): N 121.471 121.471 119.505 1.966 RESID 40 (I): HA 3.837 3.837 3.728 0.109 RESID 40 (I): C 176.844 176.844 177.900 -1.056 RESID 40 (I): CA 64.398 64.398 65.065 -0.667 RESID 40 (I): CB 38.175 38.175 37.762 0.413 RESID 41 (A): N 121.897 121.897 121.419 0.478 RESID 41 (A): HA 3.594 3.594 4.009 -0.415 RESID 41 (A): C 179.238 179.238 178.796 0.442 RESID 41 (A): CA 55.926 55.926 54.950 0.975 RESID 41 (A): CB 17.584 17.584 18.374 -0.790 RESID 42 (H): N 114.139 114.139 120.072 -5.933 RESID 42 (H): HA 4.323 4.323 4.293 0.030 RESID 42 (H): C 178.003 178.003 177.881 0.122 RESID 42 (H): CA 58.745 58.745 59.387 -0.642 RESID 42 (H): CB 28.762 28.762 29.683 -0.922 RESID 43 (A): N 121.931 121.931 121.002 0.929 RESID 43 (A): HA 3.992 3.992 4.198 -0.206 RESID 43 (A): C 179.235 179.235 177.915 1.320 RESID 43 (A): CA 54.911 54.911 54.214 0.697 RESID 43 (A): CB 18.403 18.403 18.872 -0.469 RESID 44 (L): N 114.067 114.067 115.942 -1.875 RESID 44 (L): HA 4.239 4.239 4.361 -0.122 RESID 44 (L): C 175.891 175.891 175.958 -0.067 RESID 44 (L): CA 54.236 54.236 53.846 0.390 RESID 44 (L): CB 42.580 42.580 42.441 0.139 RESID 45 (K): N 116.940 116.940 116.970 -0.030 RESID 45 (K): HA 3.877 3.877 3.762 0.115 RESID 45 (K): C 175.207 175.207 176.022 -0.815 RESID 45 (K): CA 57.254 57.254 57.467 -0.213 RESID 45 (K): CB 28.397 28.397 30.486 -2.089 RESID 46 (L): N 119.505 119.505 118.668 0.837 RESID 46 (L): HA 4.707 4.707 4.304 0.403 RESID 46 (L): C 175.958 175.958 176.036 -0.078 RESID 46 (L): CA 52.339 52.339 54.066 -1.727 RESID 46 (L): CB 47.312 47.312 43.403 3.909 RESID 47 (S): N 114.844 114.844 115.009 -0.165 RESID 47 (S): HA 4.641 4.641 4.516 0.125 RESID 47 (S): C 175.899 175.899 175.591 0.308 RESID 47 (S): CA 56.675 56.675 58.318 -1.643 RESID 47 (S): CB 64.911 64.911 64.071 0.840 RESID 48 (E): N 122.920 122.920 124.682 -1.762 RESID 48 (E): HA 3.595 3.595 4.034 -0.439 RESID 48 (E): C 178.430 178.430 178.872 -0.442 RESID 48 (E): CA 61.115 61.115 60.175 0.940 RESID 48 (E): CB 29.010 29.010 29.250 -0.240 RESID 49 (V): N 118.053 118.053 119.328 -1.275 RESID 49 (V): HA 3.690 3.690 3.708 -0.018 RESID 49 (V): C 177.001 177.001 178.032 -1.031 RESID 49 (V): CA 65.753 65.753 66.044 -0.291 RESID 49 (V): CB 31.809 31.809 31.378 0.431 RESID 50 (Q): N 119.121 119.121 118.565 0.556 RESID 50 (Q): HA 4.074 4.074 4.170 -0.096 RESID 50 (Q): C 179.480 179.480 178.928 0.552 RESID 50 (Q): CA 59.254 59.254 58.989 0.265 RESID 50 (Q): CB 29.657 29.657 28.395 1.262 RESID 51 (V): N 118.983 118.983 120.041 -1.058 RESID 51 (V): HA 3.644 3.644 3.817 -0.173 RESID 51 (V): C 176.652 176.652 177.782 -1.130 RESID 51 (V): CA 67.421 67.421 67.195 0.226 RESID 51 (V): CB 32.160 32.160 31.438 0.722 RESID 52 (K): N 120.962 120.962 119.976 0.986 RESID 52 (K): HA 4.167 4.167 3.994 0.173 RESID 52 (K): C 179.592 179.592 179.134 0.458 RESID 52 (K): CA 59.948 59.948 59.689 0.259 RESID 52 (K): CB 33.291 33.291 32.116 1.175 RESID 53 (I): N 120.085 120.085 120.707 -0.622 RESID 53 (I): HA 3.735 3.735 4.019 -0.284 RESID 53 (I): C 177.452 177.452 177.731 -0.279 RESID 53 (I): CA 64.226 64.226 65.239 -1.013 RESID 53 (I): CB 38.026 38.026 38.259 -0.233 RESID 54 (W): N 122.169 122.169 122.488 -0.319 RESID 54 (W): HA 3.987 3.987 4.156 -0.169 RESID 54 (W): C 179.143 179.143 177.829 1.314 RESID 54 (W): CA 63.592 63.592 61.906 1.686 RESID 54 (W): CB 28.940 28.940 29.911 -0.971 RESID 55 (F): N 118.530 118.530 118.121 0.409 RESID 55 (F): HA 3.654 3.654 4.220 -0.566 RESID 55 (F): C 177.833 177.833 178.131 -0.298 RESID 55 (F): CA 63.202 63.202 63.258 -0.056 RESID 55 (F): CB 39.539 39.539 38.877 0.662 RESID 56 (Q): N 118.313 118.313 118.105 0.208 RESID 56 (Q): HA 3.889 3.889 4.076 -0.187 RESID 56 (Q): C 179.052 179.052 178.533 0.519 RESID 56 (Q): CA 59.485 59.485 59.119 0.366 RESID 56 (Q): CB 28.569 28.569 28.340 0.229 RESID 57 (N): N 119.607 119.607 119.312 0.295 RESID 57 (N): HA 4.281 4.281 4.423 -0.142 RESID 57 (N): C 177.385 177.385 177.606 -0.221 RESID 57 (N): CA 55.392 55.392 56.613 -1.221 RESID 57 (N): CB 37.833 37.833 38.388 -0.555 RESID 58 (E): N 124.516 124.516 120.356 4.160 RESID 58 (E): HA 3.361 3.361 3.919 -0.558 RESID 58 (E): C 179.522 179.522 178.984 0.538 RESID 58 (E): CA 58.287 58.287 58.783 -0.496 RESID 58 (E): CB 27.532 27.532 29.006 -1.474 RESID 59 (R): N 118.692 118.692 120.586 -1.894 RESID 59 (R): HA 4.140 4.140 4.546 -0.406 RESID 59 (R): C 178.813 178.813 178.616 0.197 RESID 59 (R): CA 60.913 60.913 58.917 1.996 RESID 59 (R): CB 31.691 31.691 29.893 1.798 RESID 60 (A): N 120.662 120.662 121.649 -0.987 RESID 60 (A): HA 4.083 4.083 4.142 -0.059 RESID 60 (A): C 179.753 179.753 179.321 0.432 RESID 60 (A): CA 54.800 54.800 55.316 -0.516 RESID 60 (A): CB 17.898 17.898 18.315 -0.417 RESID 61 (K): N 118.620 118.620 118.167 0.453 RESID 61 (K): HA 3.841 3.841 4.047 -0.206 RESID 61 (K): C 177.994 177.994 179.199 -1.205 RESID 61 (K): CA 58.772 58.772 58.840 -0.068 RESID 61 (K): CB 32.495 32.495 32.146 0.349 RESID 62 (W): N 120.517 120.517 122.526 -2.009 RESID 62 (W): HA 4.327 4.327 4.460 -0.133 RESID 62 (W): C 177.118 177.118 178.543 -1.425 RESID 62 (W): CA 59.336 59.336 60.852 -1.516 RESID 62 (W): CB 29.119 29.119 29.918 -0.799 RESID 63 (K): N 119.074 119.074 118.714 0.360 RESID 63 (K): HA 3.795 3.795 4.207 -0.412 RESID 63 (K): C 177.429 177.429 178.809 -1.380 RESID 63 (K): CA 58.089 58.089 59.230 -1.141 RESID 63 (K): CB 32.745 32.745 32.217 0.528 RESID 64 (R): N 118.825 118.825 116.879 1.946 RESID 64 (R): HA 4.084 4.084 4.237 -0.153 RESID 64 (R): C 177.231 177.231 177.482 -0.251 RESID 64 (R): CA 57.470 57.470 57.531 -0.061 RESID 64 (R): CB 30.278 30.278 30.410 -0.132 RESID 65 (I): N 120.523 120.523 118.199 2.324 RESID 65 (I): HA 3.873 3.873 3.814 0.059 RESID 65 (I): C 177.198 177.198 176.237 0.961 RESID 65 (I): CA 62.392 62.392 62.284 0.108 RESID 65 (I): CB 38.398 38.398 37.643 0.755 RESID 66 (K): N 123.201 123.201 121.817 1.384 RESID 66 (K): HA 4.073 4.073 4.091 -0.018 RESID 66 (K): C 176.387 176.387 176.551 -0.164 RESID 66 (K): CA 56.625 56.625 56.172 0.452 RESID 66 (K): CB 32.364 32.364 30.586 1.778 RESID 67 (A): N 123.500 123.500 126.907 -3.407 RESID 67 (A): HA 4.202 4.202 4.250 -0.048 RESID 67 (A): C 177.870 177.870 178.054 -0.184 RESID 67 (A): CA 52.583 52.583 53.167 -0.584 RESID 67 (A): CB 19.086 19.086 19.317 -0.231 RESID 68 (G): N 107.120 107.120 105.975 1.145 RESID 68 (G): C 173.688 173.688 173.885 -0.197 RESID 68 (G): CA 45.348 45.348 45.231 0.117 RESID 69 (N): N 118.671 118.671 116.496 2.175 RESID 69 (N): HA 4.683 4.683 4.827 -0.144 RESID 69 (N): C 174.792 174.792 175.587 -0.795 RESID 69 (N): CA 53.009 53.009 52.370 0.638 RESID 69 (N): CB 39.064 39.064 40.175 -1.111 RESID 70 (V): N 119.480 119.480 121.083 -1.603 RESID 70 (V): HA 4.130 4.130 4.238 -0.108 RESID 70 (V): C 175.126 175.126 175.712 -0.586 RESID 70 (V): CA 62.091 62.091 63.011 -0.920 RESID 70 (V): CB 32.863 32.863 29.701 3.162 N HA C CA CB H RESID 4 (G): 2.008 ----- -1.015 0.660 ----- ----- RESID 5 (G): 1.010 ----- 0.391 0.552 ----- ----- RESID 6 (K): -0.426 -0.144 1.297 0.677 -1.384 ----- RESID 7 (S): -1.086 -0.097 1.034 -0.470 -0.246 ----- RESID 8 (R): 0.091 -0.252 0.809 0.459 -0.200 ----- RESID 9 (R): -0.706 -0.098 -0.192 0.382 -0.378 ----- RESID 10 (R): 1.778 0.328 1.473 -0.713 1.352 ----- RESID 11 (R): 0.465 -0.127 0.549 0.415 -1.180 ----- RESID 12 (T): -2.813 -0.184 -1.767 -1.034 0.152 ----- RESID 13 (A): 1.585 -0.269 0.503 0.305 1.604 ----- RESID 14 (F): -3.995 -0.159 -0.216 1.327 0.375 ----- RESID 15 (T): -2.253 -0.104 -0.381 -0.829 0.483 ----- RESID 16 (S): -0.361 -0.217 0.308 -0.089 -0.994 ----- RESID 17 (E): 0.608 0.008 0.271 0.295 0.260 ----- RESID 18 (Q): 0.128 -0.134 -0.766 0.450 -0.680 ----- RESID 19 (L): -1.348 -0.144 -0.391 0.935 0.487 ----- RESID 20 (L): -1.777 0.029 1.173 0.414 0.183 ----- RESID 21 (E): -0.560 0.091 -3.251 -0.952 0.663 ----- RESID 22 (L): 4.494 -0.398 ----- 1.732 -2.460 ----- RESID 23 (R): -0.876 -0.228 ----- 1.759 -0.134 ----- RESID 24 (K): 2.434 -0.226 ----- 1.175 -0.228 ----- RESID 25 (E): -0.062 0.021 -0.794 0.135 -0.421 ----- RESID 26 (F): -0.515 0.231 -0.950 -1.324 0.465 ----- RESID 27 (H): -0.343 -0.240 ----- 0.361 -0.777 ----- RESID 28 (C): -4.321 ----- 1.359 -9.329 20.980 ----- RESID 29 (K): 4.888 -0.101 -2.366 0.080 0.438 ----- RESID 30 (K): 0.218 -0.661 -0.290 -1.132 -1.296 ----- RESID 31 (Y): -5.134 -0.075 ----- -0.627 0.127 ----- RESID 32 (L): 0.087 -0.131 1.021 -0.592 0.152 ----- RESID 33 (S): 2.664 0.006 -1.420 -1.683 0.612 ----- RESID 34 (L): -2.720 -0.233 0.917 0.203 0.790 ----- RESID 35 (T): 0.286 -0.137 0.880 0.004 -0.145 ----- RESID 36 (E): 2.550 -0.333 0.351 0.469 1.284 ----- RESID 37 (R): -1.375 -0.287 -1.061 0.616 0.827 ----- RESID 38 (S): 0.207 -0.134 0.035 0.844 -0.136 ----- RESID 39 (Q): 0.200 -0.090 0.687 0.365 -0.702 ----- RESID 40 (I): 1.966 0.109 -1.056 -0.667 0.413 ----- RESID 41 (A): 0.478 -0.415 0.442 0.975 -0.790 ----- RESID 42 (H): -5.933 0.030 0.122 -0.642 -0.922 ----- RESID 43 (A): 0.929 -0.206 1.320 0.697 -0.469 ----- RESID 44 (L): -1.875 -0.122 -0.067 0.390 0.139 ----- RESID 45 (K): -0.030 0.115 -0.815 -0.213 -2.089 ----- RESID 46 (L): 0.837 0.403 -0.078 -1.727 3.909 ----- RESID 47 (S): -0.165 0.125 0.308 -1.643 0.840 ----- RESID 48 (E): -1.762 -0.439 -0.442 0.940 -0.240 ----- RESID 49 (V): -1.275 -0.018 -1.031 -0.291 0.431 ----- RESID 50 (Q): 0.556 -0.096 0.552 0.265 1.262 ----- RESID 51 (V): -1.058 -0.173 -1.130 0.226 0.722 ----- RESID 52 (K): 0.986 0.173 0.458 0.259 1.175 ----- RESID 53 (I): -0.622 -0.284 -0.279 -1.013 -0.233 ----- RESID 54 (W): -0.319 -0.169 1.314 1.686 -0.971 ----- RESID 55 (F): 0.409 -0.566 -0.298 -0.056 0.662 ----- RESID 56 (Q): 0.208 -0.187 0.519 0.366 0.229 ----- RESID 57 (N): 0.295 -0.142 -0.221 -1.221 -0.555 ----- RESID 58 (E): 4.160 -0.558 0.538 -0.496 -1.474 ----- RESID 59 (R): -1.894 -0.406 0.197 1.996 1.798 ----- RESID 60 (A): -0.987 -0.059 0.432 -0.516 -0.417 ----- RESID 61 (K): 0.453 -0.206 -1.205 -0.068 0.349 ----- RESID 62 (W): -2.009 -0.133 -1.425 -1.516 -0.799 ----- RESID 63 (K): 0.360 -0.412 -1.380 -1.141 0.528 ----- RESID 64 (R): 1.946 -0.153 -0.251 -0.061 -0.132 ----- RESID 65 (I): 2.324 0.059 0.961 0.108 0.755 ----- RESID 66 (K): 1.384 -0.018 -0.164 0.452 1.778 ----- RESID 67 (A): -3.407 -0.048 -0.184 -0.584 -0.231 ----- RESID 68 (G): 1.145 ----- -0.197 0.117 ----- ----- RESID 69 (N): 2.175 -0.144 -0.795 0.638 -1.111 ----- RESID 70 (V): -1.603 -0.108 -0.586 -0.920 3.162 ----- DATA CS_STAT_INFO N RMS: 2.032 ppm Count: 67 Average Difference: 0.109 +/- 2.045 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 66 Average Difference: 0.128 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 63 Average Difference: 0.099 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 1.415 ppm Count: 68 Average Difference: 0.108 +/- 1.421 ppm DATA CS_STAT_INFO CB RMS: 2.810 ppm Count: 65 Average Difference: -0.417 +/- 2.801 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.365 4.365 4.453 -0.088 RESID 3 (P): C 177.410 177.410 177.582 -0.172 RESID 3 (P): CA 63.261 63.261 62.590 0.671 RESID 3 (P): CB 31.782 31.782 32.760 -0.978 RESID 4 (G): N 109.481 109.481 108.676 0.805 RESID 4 (G): C 173.688 173.688 174.819 -1.131 RESID 4 (G): CA 45.075 45.075 44.863 0.212 RESID 5 (G): N 108.665 108.665 109.911 -1.246 RESID 5 (G): C 174.231 174.231 174.909 -0.678 RESID 5 (G): CA 45.382 45.382 44.954 0.428 RESID 6 (K): N 120.860 120.860 120.257 0.603 RESID 6 (K): HA 4.256 4.256 3.971 0.285 RESID 6 (K): C 176.715 176.715 174.894 1.821 RESID 6 (K): CA 56.292 56.292 57.191 -0.899 RESID 6 (K): CB 32.806 32.806 31.911 0.895 RESID 7 (S): N 116.762 116.762 114.810 1.952 RESID 7 (S): HA 4.344 4.344 4.607 -0.263 RESID 7 (S): C 174.437 174.437 173.978 0.459 RESID 7 (S): CA 58.373 58.373 58.213 0.160 RESID 7 (S): CB 63.557 63.557 63.660 -0.103 RESID 8 (R): N 123.315 123.315 122.273 1.042 RESID 8 (R): HA 4.263 4.263 4.373 -0.110 RESID 8 (R): C 176.017 176.017 176.203 -0.186 RESID 8 (R): CA 55.951 55.951 56.172 -0.221 RESID 8 (R): CB 30.533 30.533 31.172 -0.639 RESID 9 (R): N 122.423 122.423 122.250 0.173 RESID 9 (R): HA 4.228 4.228 4.484 -0.256 RESID 9 (R): C 176.001 176.001 176.241 -0.240 RESID 9 (R): CA 55.936 55.936 56.089 -0.153 RESID 9 (R): CB 30.625 30.625 30.222 0.403 RESID 10 (R): N 123.297 123.297 123.266 0.031 RESID 10 (R): HA 4.249 4.249 4.460 -0.211 RESID 10 (R): C 176.008 176.008 175.270 0.738 RESID 10 (R): CA 55.866 55.866 55.804 0.062 RESID 10 (R): CB 30.716 30.716 31.400 -0.684 RESID 11 (R): N 123.308 123.308 118.737 4.571 RESID 11 (R): HA 4.312 4.312 4.375 -0.063 RESID 11 (R): C 176.115 176.115 174.702 1.413 RESID 11 (R): CA 56.079 56.079 55.309 0.770 RESID 11 (R): CB 30.783 30.783 32.592 -1.809 RESID 12 (T): N 116.294 116.294 114.703 1.591 RESID 12 (T): HA 4.193 4.193 4.598 -0.405 RESID 12 (T): C 173.498 173.498 173.348 0.150 RESID 12 (T): CA 61.491 61.491 60.949 0.542 RESID 12 (T): CB 69.706 69.706 70.996 -1.290 RESID 13 (A): N 127.117 127.117 125.581 1.536 RESID 13 (A): HA 4.221 4.221 4.550 -0.329 RESID 13 (A): C 176.874 176.874 176.767 0.107 RESID 13 (A): CA 52.023 52.023 52.301 -0.278 RESID 13 (A): CB 19.632 19.632 18.261 1.371 RESID 14 (F): N 118.798 118.798 122.854 -4.056 RESID 14 (F): HA 4.892 4.892 4.965 -0.073 RESID 14 (F): C 176.653 176.653 176.299 0.354 RESID 14 (F): CA 56.134 56.134 55.657 0.477 RESID 14 (F): CB 40.512 40.512 41.018 -0.506 RESID 15 (T): N 113.522 113.522 116.092 -2.570 RESID 15 (T): HA 4.426 4.426 4.525 -0.099 RESID 15 (T): C 175.371 175.371 175.493 -0.122 RESID 15 (T): CA 60.434 60.434 61.390 -0.956 RESID 15 (T): CB 70.826 70.826 70.159 0.667 RESID 16 (S): N 116.611 116.611 117.760 -1.149 RESID 16 (S): HA 3.862 3.862 4.105 -0.243 RESID 16 (S): C 176.742 176.742 176.749 -0.007 RESID 16 (S): CA 62.165 62.165 61.641 0.524 RESID 16 (S): CB 61.908 61.908 62.881 -0.973 RESID 17 (E): N 120.901 120.901 119.620 1.281 RESID 17 (E): HA 3.943 3.943 4.033 -0.090 RESID 17 (E): C 178.802 178.802 178.257 0.545 RESID 17 (E): CA 60.081 60.081 59.220 0.861 RESID 17 (E): CB 29.106 29.106 29.093 0.013 RESID 18 (Q): N 118.523 118.523 117.779 0.744 RESID 18 (Q): HA 3.746 3.746 4.205 -0.459 RESID 18 (Q): C 177.493 177.493 178.128 -0.635 RESID 18 (Q): CA 58.884 58.884 57.861 1.023 RESID 18 (Q): CB 28.058 28.058 29.445 -1.387 RESID 19 (L): N 117.349 117.349 121.112 -3.763 RESID 19 (L): HA 3.532 3.532 3.766 -0.234 RESID 19 (L): C 178.289 178.289 179.211 -0.922 RESID 19 (L): CA 57.719 57.719 57.357 0.362 RESID 19 (L): CB 41.990 41.990 41.429 0.561 RESID 20 (L): N 118.800 118.800 119.418 -0.618 RESID 20 (L): HA 3.872 3.872 4.006 -0.134 RESID 20 (L): C 179.808 179.808 179.133 0.675 RESID 20 (L): CA 58.332 58.332 58.423 -0.091 RESID 20 (L): CB 42.004 42.004 40.820 1.184 RESID 21 (E): N 118.036 118.036 118.241 -0.205 RESID 21 (E): HA 4.037 4.037 4.134 -0.097 RESID 21 (E): C 175.996 175.996 179.407 -3.411 RESID 21 (E): CA 58.410 58.410 58.793 -0.383 RESID 21 (E): CB 29.813 29.813 29.189 0.623 RESID 22 (L): N 121.854 121.854 118.815 3.039 RESID 22 (L): HA 3.486 3.486 4.044 -0.558 RESID 22 (L): CA 58.255 58.255 55.925 2.330 RESID 22 (L): CB 38.435 38.435 40.948 -2.513 RESID 23 (R): N 116.956 116.956 117.966 -1.010 RESID 23 (R): HA 3.925 3.925 4.274 -0.349 RESID 23 (R): CA 60.148 60.148 58.700 1.448 RESID 23 (R): CB 30.011 30.011 30.343 -0.332 RESID 24 (K): N 121.392 121.392 119.180 2.212 RESID 24 (K): HA 3.981 3.981 4.271 -0.290 RESID 24 (K): CA 59.709 59.709 58.388 1.321 RESID 24 (K): CB 32.442 32.442 32.339 0.103 RESID 25 (E): N 119.698 119.698 120.124 -0.426 RESID 25 (E): HA 4.240 4.240 4.185 0.055 RESID 25 (E): C 178.495 178.495 178.095 0.400 RESID 25 (E): CA 58.763 58.763 58.852 -0.090 RESID 25 (E): CB 28.715 28.715 29.510 -0.795 RESID 26 (F): N 121.062 121.062 117.489 3.573 RESID 26 (F): HA 4.631 4.631 4.239 0.392 RESID 26 (F): C 176.071 176.071 175.621 0.450 RESID 26 (F): CA 59.830 59.830 59.565 0.265 RESID 26 (F): CB 39.581 39.581 39.343 0.238 RESID 27 (H): N 115.944 115.944 116.960 -1.016 RESID 27 (H): HA 4.034 4.034 4.537 -0.503 RESID 27 (H): CA 58.231 58.231 56.259 1.972 RESID 27 (H): CB 29.096 29.096 29.967 -0.871 RESID 28 (C): N 113.854 113.854 117.651 -3.797 RESID 28 (C): C 175.913 175.913 174.583 1.330 RESID 28 (C): CA 51.047 51.047 59.801 -8.754 RESID 28 (C): CB 49.898 49.898 31.205 18.693 RESID 29 (K): N 121.350 121.350 121.683 -0.333 RESID 29 (K): HA 4.264 4.264 4.318 -0.054 RESID 29 (K): C 172.365 172.365 176.863 -4.498 RESID 29 (K): CA 56.072 56.072 55.544 0.528 RESID 29 (K): CB 35.073 35.073 33.677 1.396 RESID 30 (K): N 117.744 117.744 123.812 -6.068 RESID 30 (K): HA 3.716 3.716 3.995 -0.279 RESID 30 (K): C 174.932 174.932 175.968 -1.036 RESID 30 (K): CA 55.928 55.928 57.392 -1.464 RESID 30 (K): CB 32.548 32.548 32.696 -0.148 RESID 31 (Y): N 113.437 113.437 115.024 -1.587 RESID 31 (Y): HA 4.500 4.500 4.766 -0.266 RESID 31 (Y): CA 56.394 56.394 56.394 0.000 RESID 31 (Y): CB 41.161 41.161 38.887 2.274 RESID 32 (L): N 122.416 122.416 123.515 -1.099 RESID 32 (L): HA 4.621 4.621 4.635 -0.014 RESID 32 (L): C 177.448 177.448 176.509 0.939 RESID 32 (L): CA 52.785 52.785 54.113 -1.328 RESID 32 (L): CB 44.699 44.699 43.154 1.545 RESID 33 (S): N 119.021 119.021 119.292 -0.271 RESID 33 (S): HA 4.495 4.495 4.569 -0.074 RESID 33 (S): C 174.599 174.599 175.924 -1.325 RESID 33 (S): CA 56.591 56.591 58.019 -1.428 RESID 33 (S): CB 64.944 64.944 64.147 0.797 RESID 34 (L): N 121.555 121.555 123.977 -2.422 RESID 34 (L): HA 3.906 3.906 4.044 -0.138 RESID 34 (L): C 179.869 179.869 179.066 0.803 RESID 34 (L): CA 58.918 58.918 59.063 -0.145 RESID 34 (L): CB 41.385 41.385 40.040 1.345 RESID 35 (T): N 113.629 113.629 113.699 -0.070 RESID 35 (T): HA 3.861 3.861 3.988 -0.127 RESID 35 (T): C 176.846 176.846 176.784 0.062 RESID 35 (T): CA 65.790 65.790 66.281 -0.491 RESID 35 (T): CB 68.421 68.421 67.934 0.487 RESID 36 (E): N 122.918 122.918 120.758 2.160 RESID 36 (E): HA 3.911 3.911 4.048 -0.137 RESID 36 (E): C 178.858 178.858 178.993 -0.135 RESID 36 (E): CA 58.847 58.847 59.401 -0.554 RESID 36 (E): CB 30.538 30.538 28.672 1.866 RESID 37 (R): N 119.042 119.042 119.559 -0.517 RESID 37 (R): HA 3.684 3.684 4.054 -0.370 RESID 37 (R): C 177.748 177.748 179.032 -1.284 RESID 37 (R): CA 60.036 60.036 58.409 1.627 RESID 37 (R): CB 30.812 30.812 30.257 0.555 RESID 38 (S): N 113.447 113.447 115.819 -2.372 RESID 38 (S): HA 4.004 4.004 4.135 -0.131 RESID 38 (S): C 176.517 176.517 176.367 0.150 RESID 38 (S): CA 61.804 61.804 61.450 0.354 RESID 38 (S): CB 62.810 62.810 62.905 -0.095 RESID 39 (Q): N 121.739 121.739 120.968 0.771 RESID 39 (Q): HA 4.047 4.047 3.984 0.063 RESID 39 (Q): C 178.889 178.889 178.285 0.604 RESID 39 (Q): CA 59.090 59.090 59.158 -0.068 RESID 39 (Q): CB 28.315 28.315 28.782 -0.467 RESID 40 (I): N 121.471 121.471 117.039 4.432 RESID 40 (I): HA 3.837 3.837 3.869 -0.032 RESID 40 (I): C 176.844 176.844 176.738 0.106 RESID 40 (I): CA 64.398 64.398 61.632 2.767 RESID 40 (I): CB 38.175 38.175 36.332 1.843 RESID 41 (A): N 121.897 121.897 121.446 0.451 RESID 41 (A): HA 3.594 3.594 4.062 -0.468 RESID 41 (A): C 179.238 179.238 178.749 0.489 RESID 41 (A): CA 55.926 55.926 54.361 1.565 RESID 41 (A): CB 17.584 17.584 19.157 -1.573 RESID 42 (H): N 114.139 114.139 120.716 -6.577 RESID 42 (H): HA 4.323 4.323 4.341 -0.018 RESID 42 (H): C 178.003 178.003 178.039 -0.036 RESID 42 (H): CA 58.745 58.745 59.854 -1.109 RESID 42 (H): CB 28.762 28.762 30.134 -1.373 RESID 43 (A): N 121.931 121.931 122.161 -0.230 RESID 43 (A): HA 3.992 3.992 4.203 -0.211 RESID 43 (A): C 179.235 179.235 177.701 1.534 RESID 43 (A): CA 54.911 54.911 54.545 0.366 RESID 43 (A): CB 18.403 18.403 18.972 -0.569 RESID 44 (L): N 114.067 114.067 116.643 -2.576 RESID 44 (L): HA 4.239 4.239 4.474 -0.235 RESID 44 (L): C 175.891 175.891 176.108 -0.217 RESID 44 (L): CA 54.236 54.236 53.677 0.559 RESID 44 (L): CB 42.580 42.580 42.317 0.263 RESID 45 (K): N 116.940 116.940 116.966 -0.026 RESID 45 (K): HA 3.877 3.877 3.818 0.059 RESID 45 (K): C 175.207 175.207 175.371 -0.164 RESID 45 (K): CA 57.254 57.254 57.377 -0.123 RESID 45 (K): CB 28.397 28.397 30.018 -1.621 RESID 46 (L): N 119.505 119.505 117.638 1.867 RESID 46 (L): HA 4.707 4.707 4.525 0.182 RESID 46 (L): C 175.958 175.958 175.401 0.557 RESID 46 (L): CA 52.339 52.339 53.209 -0.870 RESID 46 (L): CB 47.312 47.312 45.565 1.747 RESID 47 (S): N 114.844 114.844 114.215 0.629 RESID 47 (S): HA 4.641 4.641 4.574 0.067 RESID 47 (S): C 175.899 175.899 175.972 -0.073 RESID 47 (S): CA 56.675 56.675 57.101 -0.426 RESID 47 (S): CB 64.911 64.911 64.919 -0.008 RESID 48 (E): N 122.920 122.920 122.520 0.400 RESID 48 (E): HA 3.595 3.595 3.987 -0.392 RESID 48 (E): C 178.430 178.430 178.842 -0.412 RESID 48 (E): CA 61.115 61.115 60.106 1.009 RESID 48 (E): CB 29.010 29.010 29.488 -0.478 RESID 49 (V): N 118.053 118.053 118.801 -0.748 RESID 49 (V): HA 3.690 3.690 3.692 -0.002 RESID 49 (V): C 177.001 177.001 178.113 -1.112 RESID 49 (V): CA 65.753 65.753 65.843 -0.090 RESID 49 (V): CB 31.809 31.809 31.303 0.506 RESID 50 (Q): N 119.121 119.121 119.098 0.023 RESID 50 (Q): HA 4.074 4.074 4.200 -0.126 RESID 50 (Q): C 179.480 179.480 178.907 0.573 RESID 50 (Q): CA 59.254 59.254 59.114 0.140 RESID 50 (Q): CB 29.657 29.657 28.385 1.272 RESID 51 (V): N 118.983 118.983 119.974 -0.991 RESID 51 (V): HA 3.644 3.644 3.881 -0.237 RESID 51 (V): C 176.652 176.652 177.916 -1.264 RESID 51 (V): CA 67.421 67.421 67.443 -0.022 RESID 51 (V): CB 32.160 32.160 31.115 1.045 RESID 52 (K): N 120.962 120.962 120.784 0.178 RESID 52 (K): HA 4.167 4.167 4.019 0.148 RESID 52 (K): C 179.592 179.592 179.218 0.374 RESID 52 (K): CA 59.948 59.948 59.975 -0.027 RESID 52 (K): CB 33.291 33.291 32.339 0.952 RESID 53 (I): N 120.085 120.085 119.464 0.621 RESID 53 (I): HA 3.735 3.735 3.791 -0.056 RESID 53 (I): C 177.452 177.452 178.083 -0.631 RESID 53 (I): CA 64.226 64.226 65.203 -0.977 RESID 53 (I): CB 38.026 38.026 37.909 0.117 RESID 54 (W): N 122.169 122.169 122.155 0.014 RESID 54 (W): HA 3.987 3.987 4.206 -0.219 RESID 54 (W): C 179.143 179.143 178.449 0.694 RESID 54 (W): CA 63.592 63.592 61.667 1.925 RESID 54 (W): CB 28.940 28.940 29.865 -0.925 RESID 55 (F): N 118.530 118.530 118.243 0.287 RESID 55 (F): HA 3.654 3.654 4.229 -0.575 RESID 55 (F): C 177.833 177.833 178.240 -0.407 RESID 55 (F): CA 63.202 63.202 62.776 0.425 RESID 55 (F): CB 39.539 39.539 38.800 0.739 RESID 56 (Q): N 118.313 118.313 118.529 -0.216 RESID 56 (Q): HA 3.889 3.889 4.070 -0.181 RESID 56 (Q): C 179.052 179.052 178.659 0.393 RESID 56 (Q): CA 59.485 59.485 59.094 0.390 RESID 56 (Q): CB 28.569 28.569 28.217 0.352 RESID 57 (N): N 119.607 119.607 117.898 1.709 RESID 57 (N): HA 4.281 4.281 4.491 -0.210 RESID 57 (N): C 177.385 177.385 176.946 0.439 RESID 57 (N): CA 55.392 55.392 55.874 -0.482 RESID 57 (N): CB 37.833 37.833 38.356 -0.523 RESID 58 (E): N 124.516 124.516 119.711 4.805 RESID 58 (E): HA 3.361 3.361 4.046 -0.685 RESID 58 (E): C 179.522 179.522 178.188 1.334 RESID 58 (E): CA 58.287 58.287 58.340 -0.053 RESID 58 (E): CB 27.532 27.532 29.712 -2.180 RESID 59 (R): N 118.692 118.692 119.859 -1.167 RESID 59 (R): HA 4.140 4.140 4.446 -0.306 RESID 59 (R): C 178.813 178.813 178.597 0.216 RESID 59 (R): CA 60.913 60.913 59.721 1.192 RESID 59 (R): CB 31.691 31.691 30.089 1.602 RESID 60 (A): N 120.662 120.662 119.594 1.068 RESID 60 (A): HA 4.083 4.083 4.376 -0.293 RESID 60 (A): C 179.753 179.753 178.064 1.689 RESID 60 (A): CA 54.800 54.800 53.595 1.205 RESID 60 (A): CB 17.898 17.898 18.394 -0.496 RESID 61 (K): N 118.620 118.620 117.878 0.742 RESID 61 (K): HA 3.841 3.841 4.230 -0.389 RESID 61 (K): C 177.994 177.994 178.741 -0.747 RESID 61 (K): CA 58.772 58.772 58.209 0.563 RESID 61 (K): CB 32.495 32.495 32.898 -0.403 RESID 62 (W): N 120.517 120.517 122.474 -1.957 RESID 62 (W): HA 4.327 4.327 4.311 0.016 RESID 62 (W): C 177.118 177.118 178.245 -1.127 RESID 62 (W): CA 59.336 59.336 61.296 -1.960 RESID 62 (W): CB 29.119 29.119 29.933 -0.814 RESID 63 (K): N 119.074 119.074 118.796 0.278 RESID 63 (K): HA 3.795 3.795 4.229 -0.434 RESID 63 (K): C 177.429 177.429 177.487 -0.058 RESID 63 (K): CA 58.089 58.089 58.507 -0.418 RESID 63 (K): CB 32.745 32.745 32.079 0.666 RESID 64 (R): N 118.825 118.825 116.263 2.562 RESID 64 (R): HA 4.084 4.084 4.424 -0.340 RESID 64 (R): C 177.231 177.231 177.263 -0.032 RESID 64 (R): CA 57.470 57.470 56.462 1.008 RESID 64 (R): CB 30.278 30.278 31.185 -0.907 RESID 65 (I): N 120.523 120.523 120.456 0.067 RESID 65 (I): HA 3.873 3.873 3.699 0.174 RESID 65 (I): C 177.198 177.198 176.618 0.580 RESID 65 (I): CA 62.392 62.392 63.501 -1.109 RESID 65 (I): CB 38.398 38.398 37.962 0.436 RESID 66 (K): N 123.201 123.201 115.159 8.042 RESID 66 (K): HA 4.073 4.073 3.858 0.215 RESID 66 (K): C 176.387 176.387 175.905 0.482 RESID 66 (K): CA 56.625 56.625 57.740 -1.115 RESID 66 (K): CB 32.364 32.364 30.690 1.674 RESID 67 (A): N 123.500 123.500 120.811 2.689 RESID 67 (A): HA 4.202 4.202 3.956 0.246 RESID 67 (A): C 177.870 177.870 177.982 -0.112 RESID 67 (A): CA 52.583 52.583 52.462 0.121 RESID 67 (A): CB 19.086 19.086 17.938 1.149 RESID 68 (G): N 107.120 107.120 106.799 0.321 RESID 68 (G): C 173.688 173.688 173.665 0.023 RESID 68 (G): CA 45.348 45.348 44.912 0.436 RESID 69 (N): N 118.671 118.671 121.046 -2.375 RESID 69 (N): HA 4.683 4.683 4.777 -0.094 RESID 69 (N): C 174.792 174.792 176.378 -1.586 RESID 69 (N): CA 53.009 53.009 52.760 0.249 RESID 69 (N): CB 39.064 39.064 39.917 -0.853 RESID 70 (V): N 119.480 119.480 120.134 -0.654 RESID 70 (V): HA 4.130 4.130 3.925 0.205 RESID 70 (V): C 175.126 175.126 176.074 -0.948 RESID 70 (V): CA 62.091 62.091 63.526 -1.435 RESID 70 (V): CB 32.863 32.863 32.053 0.810 N HA C CA CB H RESID 4 (G): 0.805 ----- -1.131 0.212 ----- ----- RESID 5 (G): -1.246 ----- -0.678 0.428 ----- ----- RESID 6 (K): 0.603 0.285 1.821 -0.899 0.895 ----- RESID 7 (S): 1.952 -0.263 0.459 0.160 -0.103 ----- RESID 8 (R): 1.042 -0.110 -0.186 -0.221 -0.639 ----- RESID 9 (R): 0.173 -0.256 -0.240 -0.153 0.403 ----- RESID 10 (R): 0.031 -0.211 0.738 0.062 -0.684 ----- RESID 11 (R): 4.571 -0.063 1.413 0.770 -1.809 ----- RESID 12 (T): 1.591 -0.405 0.150 0.542 -1.290 ----- RESID 13 (A): 1.536 -0.329 0.107 -0.278 1.371 ----- RESID 14 (F): -4.056 -0.073 0.354 0.477 -0.506 ----- RESID 15 (T): -2.570 -0.099 -0.122 -0.956 0.667 ----- RESID 16 (S): -1.149 -0.243 -0.007 0.524 -0.973 ----- RESID 17 (E): 1.281 -0.090 0.545 0.861 0.013 ----- RESID 18 (Q): 0.744 -0.459 -0.635 1.023 -1.387 ----- RESID 19 (L): -3.763 -0.234 -0.922 0.362 0.561 ----- RESID 20 (L): -0.618 -0.134 0.675 -0.091 1.184 ----- RESID 21 (E): -0.205 -0.097 -3.411 -0.383 0.623 ----- RESID 22 (L): 3.039 -0.558 ----- 2.330 -2.513 ----- RESID 23 (R): -1.010 -0.349 ----- 1.448 -0.332 ----- RESID 24 (K): 2.212 -0.290 ----- 1.321 0.103 ----- RESID 25 (E): -0.426 0.055 0.400 -0.090 -0.795 ----- RESID 26 (F): 3.573 0.392 0.450 0.265 0.238 ----- RESID 27 (H): -1.016 -0.503 ----- 1.972 -0.871 ----- RESID 28 (C): -3.797 ----- 1.330 -8.754 18.693 ----- RESID 29 (K): -0.333 -0.054 -4.498 0.528 1.396 ----- RESID 30 (K): -6.068 -0.279 -1.036 -1.464 -0.148 ----- RESID 31 (Y): -1.587 -0.266 ----- 0.000 2.274 ----- RESID 32 (L): -1.099 -0.014 0.939 -1.328 1.545 ----- RESID 33 (S): -0.271 -0.074 -1.325 -1.428 0.797 ----- RESID 34 (L): -2.422 -0.138 0.803 -0.145 1.345 ----- RESID 35 (T): -0.070 -0.127 0.062 -0.491 0.487 ----- RESID 36 (E): 2.160 -0.137 -0.135 -0.554 1.866 ----- RESID 37 (R): -0.517 -0.370 -1.284 1.627 0.555 ----- RESID 38 (S): -2.372 -0.131 0.150 0.354 -0.095 ----- RESID 39 (Q): 0.771 0.063 0.604 -0.068 -0.467 ----- RESID 40 (I): 4.432 -0.032 0.106 2.767 1.843 ----- RESID 41 (A): 0.451 -0.468 0.489 1.565 -1.573 ----- RESID 42 (H): -6.577 -0.018 -0.036 -1.109 -1.373 ----- RESID 43 (A): -0.230 -0.211 1.534 0.366 -0.569 ----- RESID 44 (L): -2.576 -0.235 -0.217 0.559 0.263 ----- RESID 45 (K): -0.026 0.059 -0.164 -0.123 -1.621 ----- RESID 46 (L): 1.867 0.182 0.557 -0.870 1.747 ----- RESID 47 (S): 0.629 0.067 -0.073 -0.426 -0.008 ----- RESID 48 (E): 0.400 -0.392 -0.412 1.009 -0.478 ----- RESID 49 (V): -0.748 -0.002 -1.112 -0.090 0.506 ----- RESID 50 (Q): 0.023 -0.126 0.573 0.140 1.272 ----- RESID 51 (V): -0.991 -0.237 -1.264 -0.022 1.045 ----- RESID 52 (K): 0.178 0.148 0.374 -0.027 0.952 ----- RESID 53 (I): 0.621 -0.056 -0.631 -0.977 0.117 ----- RESID 54 (W): 0.014 -0.219 0.694 1.925 -0.925 ----- RESID 55 (F): 0.287 -0.575 -0.407 0.425 0.739 ----- RESID 56 (Q): -0.216 -0.181 0.393 0.390 0.352 ----- RESID 57 (N): 1.709 -0.210 0.439 -0.482 -0.523 ----- RESID 58 (E): 4.805 -0.685 1.334 -0.053 -2.180 ----- RESID 59 (R): -1.167 -0.306 0.216 1.192 1.602 ----- RESID 60 (A): 1.068 -0.293 1.689 1.205 -0.496 ----- RESID 61 (K): 0.742 -0.389 -0.747 0.563 -0.403 ----- RESID 62 (W): -1.957 0.016 -1.127 -1.960 -0.814 ----- RESID 63 (K): 0.278 -0.434 -0.058 -0.418 0.666 ----- RESID 64 (R): 2.562 -0.340 -0.032 1.008 -0.907 ----- RESID 65 (I): 0.067 0.174 0.580 -1.109 0.436 ----- RESID 66 (K): 8.042 0.215 0.482 -1.115 1.674 ----- RESID 67 (A): 2.689 0.246 -0.112 0.121 1.149 ----- RESID 68 (G): 0.321 ----- 0.023 0.436 ----- ----- RESID 69 (N): -2.375 -0.094 -1.586 0.249 -0.853 ----- RESID 70 (V): -0.654 0.205 -0.948 -1.435 0.810 ----- DATA CS_STAT_INFO N RMS: 2.348 ppm Count: 67 Average Difference: -0.077 +/- 2.364 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 66 Average Difference: 0.146 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 63 Average Difference: 0.067 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 1.422 ppm Count: 68 Average Difference: -0.034 +/- 1.432 ppm DATA CS_STAT_INFO CB RMS: 2.554 ppm Count: 65 Average Difference: -0.367 +/- 2.547 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.365 4.365 4.467 -0.102 RESID 3 (P): C 177.410 177.410 177.100 0.310 RESID 3 (P): CA 63.261 63.261 62.884 0.377 RESID 3 (P): CB 31.782 31.782 32.508 -0.726 RESID 4 (G): N 109.481 109.481 110.313 -0.832 RESID 4 (G): C 173.688 173.688 174.795 -1.107 RESID 4 (G): CA 45.075 45.075 45.041 0.034 RESID 5 (G): N 108.665 108.665 108.151 0.514 RESID 5 (G): C 174.231 174.231 173.817 0.414 RESID 5 (G): CA 45.382 45.382 44.734 0.648 RESID 6 (K): N 120.860 120.860 120.049 0.811 RESID 6 (K): HA 4.256 4.256 4.548 -0.292 RESID 6 (K): C 176.715 176.715 176.875 -0.160 RESID 6 (K): CA 56.292 56.292 55.621 0.671 RESID 6 (K): CB 32.806 32.806 34.727 -1.921 RESID 7 (S): N 116.762 116.762 116.263 0.499 RESID 7 (S): HA 4.344 4.344 4.058 0.286 RESID 7 (S): C 174.437 174.437 174.147 0.290 RESID 7 (S): CA 58.373 58.373 60.373 -2.000 RESID 7 (S): CB 63.557 63.557 62.635 0.922 RESID 8 (R): N 123.315 123.315 119.376 3.939 RESID 8 (R): HA 4.263 4.263 3.939 0.324 RESID 8 (R): C 176.017 176.017 175.262 0.755 RESID 8 (R): CA 55.951 55.951 56.803 -0.852 RESID 8 (R): CB 30.533 30.533 27.390 3.143 RESID 9 (R): N 122.423 122.423 120.045 2.378 RESID 9 (R): HA 4.228 4.228 4.473 -0.245 RESID 9 (R): C 176.001 176.001 175.356 0.645 RESID 9 (R): CA 55.936 55.936 55.297 0.639 RESID 9 (R): CB 30.625 30.625 32.001 -1.376 RESID 10 (R): N 123.297 123.297 121.166 2.131 RESID 10 (R): HA 4.249 4.249 4.018 0.231 RESID 10 (R): C 176.008 176.008 175.360 0.648 RESID 10 (R): CA 55.866 55.866 56.690 -0.824 RESID 10 (R): CB 30.716 30.716 30.671 0.045 RESID 11 (R): N 123.308 123.308 119.979 3.329 RESID 11 (R): HA 4.312 4.312 4.344 -0.032 RESID 11 (R): C 176.115 176.115 176.447 -0.332 RESID 11 (R): CA 56.079 56.079 56.404 -0.325 RESID 11 (R): CB 30.783 30.783 30.766 0.017 RESID 12 (T): N 116.294 116.294 117.400 -1.106 RESID 12 (T): HA 4.193 4.193 4.409 -0.216 RESID 12 (T): C 173.498 173.498 173.517 -0.019 RESID 12 (T): CA 61.491 61.491 61.934 -0.443 RESID 12 (T): CB 69.706 69.706 69.096 0.610 RESID 13 (A): N 127.117 127.117 121.308 5.809 RESID 13 (A): HA 4.221 4.221 4.182 0.039 RESID 13 (A): C 176.874 176.874 176.712 0.162 RESID 13 (A): CA 52.023 52.023 52.514 -0.491 RESID 13 (A): CB 19.632 19.632 17.864 1.768 RESID 14 (F): N 118.798 118.798 118.923 -0.125 RESID 14 (F): HA 4.892 4.892 5.017 -0.125 RESID 14 (F): C 176.653 176.653 177.340 -0.687 RESID 14 (F): CA 56.134 56.134 54.708 1.427 RESID 14 (F): CB 40.512 40.512 39.704 0.808 RESID 15 (T): N 113.522 113.522 116.182 -2.660 RESID 15 (T): HA 4.426 4.426 4.386 0.040 RESID 15 (T): C 175.371 175.371 175.791 -0.420 RESID 15 (T): CA 60.434 60.434 61.365 -0.931 RESID 15 (T): CB 70.826 70.826 70.187 0.639 RESID 16 (S): N 116.611 116.611 116.702 -0.091 RESID 16 (S): HA 3.862 3.862 4.110 -0.248 RESID 16 (S): C 176.742 176.742 176.938 -0.196 RESID 16 (S): CA 62.165 62.165 62.062 0.103 RESID 16 (S): CB 61.908 61.908 62.503 -0.595 RESID 17 (E): N 120.901 120.901 120.800 0.101 RESID 17 (E): HA 3.943 3.943 3.899 0.044 RESID 17 (E): C 178.802 178.802 178.377 0.425 RESID 17 (E): CA 60.081 60.081 59.842 0.239 RESID 17 (E): CB 29.106 29.106 29.324 -0.218 RESID 18 (Q): N 118.523 118.523 115.684 2.839 RESID 18 (Q): HA 3.746 3.746 3.933 -0.187 RESID 18 (Q): C 177.493 177.493 176.658 0.835 RESID 18 (Q): CA 58.884 58.884 57.379 1.505 RESID 18 (Q): CB 28.058 28.058 28.513 -0.455 RESID 19 (L): N 117.349 117.349 117.954 -0.605 RESID 19 (L): HA 3.532 3.532 3.960 -0.428 RESID 19 (L): C 178.289 178.289 178.102 0.187 RESID 19 (L): CA 57.719 57.719 55.320 2.399 RESID 19 (L): CB 41.990 41.990 42.474 -0.484 RESID 20 (L): N 118.800 118.800 121.232 -2.432 RESID 20 (L): HA 3.872 3.872 3.854 0.018 RESID 20 (L): C 179.808 179.808 178.731 1.077 RESID 20 (L): CA 58.332 58.332 58.497 -0.165 RESID 20 (L): CB 42.004 42.004 41.873 0.131 RESID 21 (E): N 118.036 118.036 117.859 0.177 RESID 21 (E): HA 4.037 4.037 3.938 0.099 RESID 21 (E): C 175.996 175.996 178.732 -2.736 RESID 21 (E): CA 58.410 58.410 59.038 -0.628 RESID 21 (E): CB 29.813 29.813 28.975 0.838 RESID 22 (L): N 121.854 121.854 118.800 3.054 RESID 22 (L): HA 3.486 3.486 3.870 -0.384 RESID 22 (L): CA 58.255 58.255 57.924 0.331 RESID 22 (L): CB 38.435 38.435 41.117 -2.682 RESID 23 (R): N 116.956 116.956 117.796 -0.840 RESID 23 (R): HA 3.925 3.925 4.136 -0.211 RESID 23 (R): CA 60.148 60.148 59.178 0.970 RESID 23 (R): CB 30.011 30.011 30.112 -0.101 RESID 24 (K): N 121.392 121.392 119.647 1.745 RESID 24 (K): HA 3.981 3.981 3.983 -0.002 RESID 24 (K): CA 59.709 59.709 59.822 -0.113 RESID 24 (K): CB 32.442 32.442 32.564 -0.122 RESID 25 (E): N 119.698 119.698 119.037 0.661 RESID 25 (E): HA 4.240 4.240 4.210 0.030 RESID 25 (E): C 178.495 178.495 179.006 -0.511 RESID 25 (E): CA 58.763 58.763 59.430 -0.667 RESID 25 (E): CB 28.715 28.715 29.690 -0.975 RESID 26 (F): N 121.062 121.062 119.216 1.846 RESID 26 (F): HA 4.631 4.631 4.706 -0.075 RESID 26 (F): C 176.071 176.071 176.815 -0.744 RESID 26 (F): CA 59.830 59.830 60.948 -1.118 RESID 26 (F): CB 39.581 39.581 39.485 0.096 RESID 27 (H): N 115.944 115.944 116.358 -0.414 RESID 27 (H): HA 4.034 4.034 4.329 -0.295 RESID 27 (H): CA 58.231 58.231 57.752 0.479 RESID 27 (H): CB 29.096 29.096 30.946 -1.850 RESID 28 (C): N 113.854 113.854 117.722 -3.868 RESID 28 (C): C 175.913 175.913 175.222 0.691 RESID 28 (C): CA 51.047 51.047 61.750 -10.703 RESID 28 (C): CB 49.898 49.898 28.227 21.671 RESID 29 (K): N 121.350 121.350 115.385 5.965 RESID 29 (K): HA 4.264 4.264 4.368 -0.104 RESID 29 (K): C 172.365 172.365 174.723 -2.358 RESID 29 (K): CA 56.072 56.072 55.393 0.679 RESID 29 (K): CB 35.073 35.073 35.035 0.038 RESID 30 (K): N 117.744 117.744 117.079 0.665 RESID 30 (K): HA 3.716 3.716 4.191 -0.475 RESID 30 (K): C 174.932 174.932 174.709 0.223 RESID 30 (K): CA 55.928 55.928 57.048 -1.120 RESID 30 (K): CB 32.548 32.548 33.452 -0.904 RESID 31 (Y): N 113.437 113.437 114.041 -0.604 RESID 31 (Y): HA 4.500 4.500 4.351 0.149 RESID 31 (Y): CA 56.394 56.394 55.273 1.121 RESID 31 (Y): CB 41.161 41.161 39.469 1.692 RESID 32 (L): N 122.416 122.416 120.989 1.427 RESID 32 (L): HA 4.621 4.621 4.680 -0.059 RESID 32 (L): C 177.448 177.448 176.624 0.824 RESID 32 (L): CA 52.785 52.785 53.173 -0.388 RESID 32 (L): CB 44.699 44.699 43.439 1.260 RESID 33 (S): N 119.021 119.021 115.028 3.993 RESID 33 (S): HA 4.495 4.495 4.569 -0.074 RESID 33 (S): C 174.599 174.599 176.106 -1.507 RESID 33 (S): CA 56.591 56.591 57.391 -0.800 RESID 33 (S): CB 64.944 64.944 64.808 0.136 RESID 34 (L): N 121.555 121.555 124.384 -2.829 RESID 34 (L): HA 3.906 3.906 4.072 -0.166 RESID 34 (L): C 179.869 179.869 179.271 0.598 RESID 34 (L): CA 58.918 58.918 58.775 0.143 RESID 34 (L): CB 41.385 41.385 40.409 0.976 RESID 35 (T): N 113.629 113.629 114.266 -0.637 RESID 35 (T): HA 3.861 3.861 3.997 -0.136 RESID 35 (T): C 176.846 176.846 176.813 0.033 RESID 35 (T): CA 65.790 65.790 66.191 -0.400 RESID 35 (T): CB 68.421 68.421 68.579 -0.158 RESID 36 (E): N 122.918 122.918 121.376 1.542 RESID 36 (E): HA 3.911 3.911 4.081 -0.170 RESID 36 (E): C 178.858 178.858 178.745 0.113 RESID 36 (E): CA 58.847 58.847 59.462 -0.615 RESID 36 (E): CB 30.538 30.538 29.245 1.293 RESID 37 (R): N 119.042 119.042 119.492 -0.450 RESID 37 (R): HA 3.684 3.684 4.110 -0.426 RESID 37 (R): C 177.748 177.748 178.806 -1.058 RESID 37 (R): CA 60.036 60.036 58.682 1.353 RESID 37 (R): CB 30.812 30.812 30.027 0.785 RESID 38 (S): N 113.447 113.447 114.698 -1.251 RESID 38 (S): HA 4.004 4.004 4.249 -0.245 RESID 38 (S): C 176.517 176.517 176.261 0.256 RESID 38 (S): CA 61.804 61.804 61.644 0.161 RESID 38 (S): CB 62.810 62.810 62.814 -0.004 RESID 39 (Q): N 121.739 121.739 120.623 1.116 RESID 39 (Q): HA 4.047 4.047 4.016 0.031 RESID 39 (Q): C 178.889 178.889 178.257 0.632 RESID 39 (Q): CA 59.090 59.090 58.965 0.124 RESID 39 (Q): CB 28.315 28.315 28.630 -0.315 RESID 40 (I): N 121.471 121.471 115.288 6.183 RESID 40 (I): HA 3.837 3.837 3.974 -0.137 RESID 40 (I): C 176.844 176.844 176.108 0.736 RESID 40 (I): CA 64.398 64.398 60.853 3.545 RESID 40 (I): CB 38.175 38.175 35.920 2.255 RESID 41 (A): N 121.897 121.897 121.415 0.482 RESID 41 (A): HA 3.594 3.594 4.208 -0.614 RESID 41 (A): C 179.238 179.238 178.649 0.589 RESID 41 (A): CA 55.926 55.926 53.674 2.252 RESID 41 (A): CB 17.584 17.584 19.880 -2.296 RESID 42 (H): N 114.139 114.139 121.151 -7.012 RESID 42 (H): HA 4.323 4.323 4.261 0.062 RESID 42 (H): C 178.003 178.003 178.056 -0.053 RESID 42 (H): CA 58.745 58.745 59.911 -1.166 RESID 42 (H): CB 28.762 28.762 30.161 -1.399 RESID 43 (A): N 121.931 121.931 122.200 -0.269 RESID 43 (A): HA 3.992 3.992 4.226 -0.234 RESID 43 (A): C 179.235 179.235 177.933 1.302 RESID 43 (A): CA 54.911 54.911 54.536 0.375 RESID 43 (A): CB 18.403 18.403 18.730 -0.327 RESID 44 (L): N 114.067 114.067 114.226 -0.159 RESID 44 (L): HA 4.239 4.239 4.415 -0.176 RESID 44 (L): C 175.891 175.891 175.971 -0.080 RESID 44 (L): CA 54.236 54.236 53.922 0.313 RESID 44 (L): CB 42.580 42.580 42.374 0.206 RESID 45 (K): N 116.940 116.940 115.189 1.751 RESID 45 (K): HA 3.877 3.877 3.766 0.111 RESID 45 (K): C 175.207 175.207 176.265 -1.058 RESID 45 (K): CA 57.254 57.254 57.689 -0.435 RESID 45 (K): CB 28.397 28.397 30.667 -2.270 RESID 46 (L): N 119.505 119.505 118.587 0.918 RESID 46 (L): HA 4.707 4.707 4.237 0.470 RESID 46 (L): C 175.958 175.958 176.471 -0.513 RESID 46 (L): CA 52.339 52.339 54.605 -2.266 RESID 46 (L): CB 47.312 47.312 42.969 4.343 RESID 47 (S): N 114.844 114.844 114.780 0.064 RESID 47 (S): HA 4.641 4.641 4.546 0.095 RESID 47 (S): C 175.899 175.899 175.442 0.457 RESID 47 (S): CA 56.675 56.675 57.258 -0.583 RESID 47 (S): CB 64.911 64.911 64.409 0.502 RESID 48 (E): N 122.920 122.920 124.694 -1.774 RESID 48 (E): HA 3.595 3.595 4.012 -0.417 RESID 48 (E): C 178.430 178.430 178.516 -0.086 RESID 48 (E): CA 61.115 61.115 60.125 0.990 RESID 48 (E): CB 29.010 29.010 29.467 -0.457 RESID 49 (V): N 118.053 118.053 119.087 -1.034 RESID 49 (V): HA 3.690 3.690 3.807 -0.117 RESID 49 (V): C 177.001 177.001 178.231 -1.230 RESID 49 (V): CA 65.753 65.753 66.165 -0.412 RESID 49 (V): CB 31.809 31.809 31.231 0.578 RESID 50 (Q): N 119.121 119.121 118.965 0.156 RESID 50 (Q): HA 4.074 4.074 4.187 -0.113 RESID 50 (Q): C 179.480 179.480 179.044 0.436 RESID 50 (Q): CA 59.254 59.254 59.091 0.163 RESID 50 (Q): CB 29.657 29.657 28.264 1.393 RESID 51 (V): N 118.983 118.983 120.678 -1.695 RESID 51 (V): HA 3.644 3.644 3.942 -0.298 RESID 51 (V): C 176.652 176.652 178.138 -1.486 RESID 51 (V): CA 67.421 67.421 67.667 -0.246 RESID 51 (V): CB 32.160 32.160 31.447 0.713 RESID 52 (K): N 120.962 120.962 120.478 0.484 RESID 52 (K): HA 4.167 4.167 4.202 -0.035 RESID 52 (K): C 179.592 179.592 179.197 0.395 RESID 52 (K): CA 59.948 59.948 60.155 -0.207 RESID 52 (K): CB 33.291 33.291 32.394 0.897 RESID 53 (I): N 120.085 120.085 119.554 0.531 RESID 53 (I): HA 3.735 3.735 3.832 -0.097 RESID 53 (I): C 177.452 177.452 177.817 -0.365 RESID 53 (I): CA 64.226 64.226 64.911 -0.685 RESID 53 (I): CB 38.026 38.026 37.892 0.135 RESID 54 (W): N 122.169 122.169 122.527 -0.358 RESID 54 (W): HA 3.987 3.987 4.100 -0.113 RESID 54 (W): C 179.143 179.143 177.891 1.252 RESID 54 (W): CA 63.592 63.592 62.183 1.409 RESID 54 (W): CB 28.940 28.940 29.548 -0.608 RESID 55 (F): N 118.530 118.530 117.832 0.698 RESID 55 (F): HA 3.654 3.654 4.289 -0.635 RESID 55 (F): C 177.833 177.833 178.365 -0.532 RESID 55 (F): CA 63.202 63.202 63.180 0.022 RESID 55 (F): CB 39.539 39.539 39.121 0.418 RESID 56 (Q): N 118.313 118.313 116.916 1.397 RESID 56 (Q): HA 3.889 3.889 4.186 -0.297 RESID 56 (Q): C 179.052 179.052 177.223 1.829 RESID 56 (Q): CA 59.485 59.485 58.861 0.624 RESID 56 (Q): CB 28.569 28.569 28.393 0.176 RESID 57 (N): N 119.607 119.607 117.371 2.236 RESID 57 (N): HA 4.281 4.281 4.591 -0.310 RESID 57 (N): C 177.385 177.385 177.104 0.281 RESID 57 (N): CA 55.392 55.392 55.487 -0.095 RESID 57 (N): CB 37.833 37.833 38.750 -0.917 RESID 58 (E): N 124.516 124.516 121.606 2.910 RESID 58 (E): HA 3.361 3.361 3.739 -0.378 RESID 58 (E): C 179.522 179.522 178.290 1.232 RESID 58 (E): CA 58.287 58.287 58.399 -0.112 RESID 58 (E): CB 27.532 27.532 28.811 -1.280 RESID 59 (R): N 118.692 118.692 117.869 0.823 RESID 59 (R): HA 4.140 4.140 4.570 -0.430 RESID 59 (R): C 178.813 178.813 177.539 1.274 RESID 59 (R): CA 60.913 60.913 58.869 2.044 RESID 59 (R): CB 31.691 31.691 30.238 1.453 RESID 60 (A): N 120.662 120.662 121.349 -0.687 RESID 60 (A): HA 4.083 4.083 4.438 -0.355 RESID 60 (A): C 179.753 179.753 178.852 0.901 RESID 60 (A): CA 54.800 54.800 53.450 1.350 RESID 60 (A): CB 17.898 17.898 19.598 -1.700 RESID 61 (K): N 118.620 118.620 119.850 -1.230 RESID 61 (K): HA 3.841 3.841 4.003 -0.162 RESID 61 (K): C 177.994 177.994 178.394 -0.400 RESID 61 (K): CA 58.772 58.772 58.592 0.180 RESID 61 (K): CB 32.495 32.495 32.086 0.409 RESID 62 (W): N 120.517 120.517 121.608 -1.091 RESID 62 (W): HA 4.327 4.327 4.488 -0.161 RESID 62 (W): C 177.118 177.118 178.227 -1.109 RESID 62 (W): CA 59.336 59.336 60.088 -0.752 RESID 62 (W): CB 29.119 29.119 30.261 -1.142 RESID 63 (K): N 119.074 119.074 119.080 -0.006 RESID 63 (K): HA 3.795 3.795 4.128 -0.333 RESID 63 (K): C 177.429 177.429 178.621 -1.192 RESID 63 (K): CA 58.089 58.089 59.819 -1.730 RESID 63 (K): CB 32.745 32.745 32.179 0.566 RESID 64 (R): N 118.825 118.825 116.919 1.906 RESID 64 (R): HA 4.084 4.084 4.117 -0.033 RESID 64 (R): C 177.231 177.231 177.416 -0.185 RESID 64 (R): CA 57.470 57.470 58.358 -0.888 RESID 64 (R): CB 30.278 30.278 29.303 0.975 RESID 65 (I): N 120.523 120.523 118.645 1.878 RESID 65 (I): HA 3.873 3.873 3.672 0.201 RESID 65 (I): C 177.198 177.198 177.005 0.193 RESID 65 (I): CA 62.392 62.392 61.995 0.397 RESID 65 (I): CB 38.398 38.398 36.553 1.845 RESID 66 (K): N 123.201 123.201 120.925 2.276 RESID 66 (K): HA 4.073 4.073 4.138 -0.065 RESID 66 (K): C 176.387 176.387 176.594 -0.207 RESID 66 (K): CA 56.625 56.625 56.391 0.234 RESID 66 (K): CB 32.364 32.364 31.107 1.257 RESID 67 (A): N 123.500 123.500 126.807 -3.307 RESID 67 (A): HA 4.202 4.202 4.106 0.096 RESID 67 (A): C 177.870 177.870 177.978 -0.108 RESID 67 (A): CA 52.583 52.583 54.270 -1.687 RESID 67 (A): CB 19.086 19.086 19.191 -0.105 RESID 68 (G): N 107.120 107.120 104.851 2.269 RESID 68 (G): C 173.688 173.688 174.211 -0.523 RESID 68 (G): CA 45.348 45.348 45.134 0.214 RESID 69 (N): N 118.671 118.671 117.534 1.137 RESID 69 (N): HA 4.683 4.683 4.976 -0.293 RESID 69 (N): C 174.792 174.792 175.933 -1.141 RESID 69 (N): CA 53.009 53.009 52.766 0.243 RESID 69 (N): CB 39.064 39.064 38.767 0.297 RESID 70 (V): N 119.480 119.480 119.028 0.452 RESID 70 (V): HA 4.130 4.130 4.000 0.130 RESID 70 (V): C 175.126 175.126 175.557 -0.431 RESID 70 (V): CA 62.091 62.091 63.898 -1.808 RESID 70 (V): CB 32.863 32.863 32.188 0.675 N HA C CA CB H RESID 4 (G): -0.832 ----- -1.107 0.034 ----- ----- RESID 5 (G): 0.514 ----- 0.414 0.648 ----- ----- RESID 6 (K): 0.811 -0.292 -0.160 0.671 -1.921 ----- RESID 7 (S): 0.499 0.286 0.290 -2.000 0.922 ----- RESID 8 (R): 3.939 0.324 0.755 -0.852 3.143 ----- RESID 9 (R): 2.378 -0.245 0.645 0.639 -1.376 ----- RESID 10 (R): 2.131 0.231 0.648 -0.824 0.045 ----- RESID 11 (R): 3.329 -0.032 -0.332 -0.325 0.017 ----- RESID 12 (T): -1.106 -0.216 -0.019 -0.443 0.610 ----- RESID 13 (A): 5.809 0.039 0.162 -0.491 1.768 ----- RESID 14 (F): -0.125 -0.125 -0.687 1.427 0.808 ----- RESID 15 (T): -2.660 0.040 -0.420 -0.931 0.639 ----- RESID 16 (S): -0.091 -0.248 -0.196 0.103 -0.595 ----- RESID 17 (E): 0.101 0.044 0.425 0.239 -0.218 ----- RESID 18 (Q): 2.839 -0.187 0.835 1.505 -0.455 ----- RESID 19 (L): -0.605 -0.428 0.187 2.399 -0.484 ----- RESID 20 (L): -2.432 0.018 1.077 -0.165 0.131 ----- RESID 21 (E): 0.177 0.099 -2.736 -0.628 0.838 ----- RESID 22 (L): 3.054 -0.384 ----- 0.331 -2.682 ----- RESID 23 (R): -0.840 -0.211 ----- 0.970 -0.101 ----- RESID 24 (K): 1.745 -0.002 ----- -0.113 -0.122 ----- RESID 25 (E): 0.661 0.030 -0.511 -0.667 -0.975 ----- RESID 26 (F): 1.846 -0.075 -0.744 -1.118 0.096 ----- RESID 27 (H): -0.414 -0.295 ----- 0.479 -1.850 ----- RESID 28 (C): -3.868 ----- 0.691 -10.703 21.671 ----- RESID 29 (K): 5.965 -0.104 -2.358 0.679 0.038 ----- RESID 30 (K): 0.665 -0.475 0.223 -1.120 -0.904 ----- RESID 31 (Y): -0.604 0.149 ----- 1.121 1.692 ----- RESID 32 (L): 1.427 -0.059 0.824 -0.388 1.260 ----- RESID 33 (S): 3.993 -0.074 -1.507 -0.800 0.136 ----- RESID 34 (L): -2.829 -0.166 0.598 0.143 0.976 ----- RESID 35 (T): -0.637 -0.136 0.033 -0.400 -0.158 ----- RESID 36 (E): 1.542 -0.170 0.113 -0.615 1.293 ----- RESID 37 (R): -0.450 -0.426 -1.058 1.353 0.785 ----- RESID 38 (S): -1.251 -0.245 0.256 0.161 -0.004 ----- RESID 39 (Q): 1.116 0.031 0.632 0.124 -0.315 ----- RESID 40 (I): 6.183 -0.137 0.736 3.545 2.255 ----- RESID 41 (A): 0.482 -0.614 0.589 2.252 -2.296 ----- RESID 42 (H): -7.012 0.062 -0.053 -1.166 -1.399 ----- RESID 43 (A): -0.269 -0.234 1.302 0.375 -0.327 ----- RESID 44 (L): -0.159 -0.176 -0.080 0.313 0.206 ----- RESID 45 (K): 1.751 0.111 -1.058 -0.435 -2.270 ----- RESID 46 (L): 0.918 0.470 -0.513 -2.266 4.343 ----- RESID 47 (S): 0.064 0.095 0.457 -0.583 0.502 ----- RESID 48 (E): -1.774 -0.417 -0.086 0.990 -0.457 ----- RESID 49 (V): -1.034 -0.117 -1.230 -0.412 0.578 ----- RESID 50 (Q): 0.156 -0.113 0.436 0.163 1.393 ----- RESID 51 (V): -1.695 -0.298 -1.486 -0.246 0.713 ----- RESID 52 (K): 0.484 -0.035 0.395 -0.207 0.897 ----- RESID 53 (I): 0.531 -0.097 -0.365 -0.685 0.135 ----- RESID 54 (W): -0.358 -0.113 1.252 1.409 -0.608 ----- RESID 55 (F): 0.698 -0.635 -0.532 0.022 0.418 ----- RESID 56 (Q): 1.397 -0.297 1.829 0.624 0.176 ----- RESID 57 (N): 2.236 -0.310 0.281 -0.095 -0.917 ----- RESID 58 (E): 2.910 -0.378 1.232 -0.112 -1.280 ----- RESID 59 (R): 0.823 -0.430 1.274 2.044 1.453 ----- RESID 60 (A): -0.687 -0.355 0.901 1.350 -1.700 ----- RESID 61 (K): -1.230 -0.162 -0.400 0.180 0.409 ----- RESID 62 (W): -1.091 -0.161 -1.109 -0.752 -1.142 ----- RESID 63 (K): -0.006 -0.333 -1.192 -1.730 0.566 ----- RESID 64 (R): 1.906 -0.033 -0.185 -0.888 0.975 ----- RESID 65 (I): 1.878 0.201 0.193 0.397 1.845 ----- RESID 66 (K): 2.276 -0.065 -0.207 0.234 1.257 ----- RESID 67 (A): -3.307 0.096 -0.108 -1.687 -0.105 ----- RESID 68 (G): 2.269 ----- -0.523 0.214 ----- ----- RESID 69 (N): 1.137 -0.293 -1.141 0.243 0.297 ----- RESID 70 (V): 0.452 0.130 -0.431 -1.808 0.675 ----- DATA CS_STAT_INFO N RMS: 2.267 ppm Count: 67 Average Difference: -0.533 +/- 2.220 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 66 Average Difference: 0.124 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.868 ppm Count: 63 Average Difference: 0.040 +/- 0.874 ppm DATA CS_STAT_INFO CA RMS: 1.664 ppm Count: 68 Average Difference: 0.116 +/- 1.673 ppm DATA CS_STAT_INFO CB RMS: 2.961 ppm Count: 65 Average Difference: -0.470 +/- 2.946 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.365 4.365 4.293 0.072 RESID 3 (P): C 177.410 177.410 177.700 -0.290 RESID 3 (P): CA 63.261 63.261 63.580 -0.319 RESID 3 (P): CB 31.782 31.782 32.328 -0.546 RESID 4 (G): N 109.481 109.481 106.368 3.113 RESID 4 (G): C 173.688 173.688 173.651 0.037 RESID 4 (G): CA 45.075 45.075 44.836 0.240 RESID 5 (G): N 108.665 108.665 110.492 -1.827 RESID 5 (G): C 174.231 174.231 174.108 0.123 RESID 5 (G): CA 45.382 45.382 45.074 0.308 RESID 6 (K): N 120.860 120.860 122.900 -2.040 RESID 6 (K): HA 4.256 4.256 4.654 -0.398 RESID 6 (K): C 176.715 176.715 175.483 1.232 RESID 6 (K): CA 56.292 56.292 56.177 0.115 RESID 6 (K): CB 32.806 32.806 31.834 0.972 RESID 7 (S): N 116.762 116.762 116.909 -0.147 RESID 7 (S): HA 4.344 4.344 4.901 -0.557 RESID 7 (S): C 174.437 174.437 174.056 0.381 RESID 7 (S): CA 58.373 58.373 57.677 0.696 RESID 7 (S): CB 63.557 63.557 64.454 -0.897 RESID 8 (R): N 123.315 123.315 123.161 0.154 RESID 8 (R): HA 4.263 4.263 4.211 0.052 RESID 8 (R): C 176.017 176.017 176.352 -0.335 RESID 8 (R): CA 55.951 55.951 57.243 -1.292 RESID 8 (R): CB 30.533 30.533 30.720 -0.186 RESID 9 (R): N 122.423 122.423 121.363 1.060 RESID 9 (R): HA 4.228 4.228 3.887 0.341 RESID 9 (R): C 176.001 176.001 174.878 1.123 RESID 9 (R): CA 55.936 55.936 57.382 -1.446 RESID 9 (R): CB 30.625 30.625 30.730 -0.105 RESID 10 (R): N 123.297 123.297 120.747 2.550 RESID 10 (R): HA 4.249 4.249 4.131 0.118 RESID 10 (R): C 176.008 176.008 175.259 0.749 RESID 10 (R): CA 55.866 55.866 56.996 -1.130 RESID 10 (R): CB 30.716 30.716 29.549 1.167 RESID 11 (R): N 123.308 123.308 121.942 1.366 RESID 11 (R): HA 4.312 4.312 4.211 0.101 RESID 11 (R): C 176.115 176.115 176.117 -0.002 RESID 11 (R): CA 56.079 56.079 55.946 0.133 RESID 11 (R): CB 30.783 30.783 30.671 0.112 RESID 12 (T): N 116.294 116.294 114.572 1.722 RESID 12 (T): HA 4.193 4.193 4.531 -0.338 RESID 12 (T): C 173.498 173.498 173.541 -0.043 RESID 12 (T): CA 61.491 61.491 61.656 -0.165 RESID 12 (T): CB 69.706 69.706 71.109 -1.403 RESID 13 (A): N 127.117 127.117 126.437 0.680 RESID 13 (A): HA 4.221 4.221 4.558 -0.337 RESID 13 (A): C 176.874 176.874 176.443 0.431 RESID 13 (A): CA 52.023 52.023 52.695 -0.672 RESID 13 (A): CB 19.632 19.632 18.463 1.169 RESID 14 (F): N 118.798 118.798 125.030 -6.232 RESID 14 (F): HA 4.892 4.892 5.218 -0.326 RESID 14 (F): C 176.653 176.653 176.371 0.282 RESID 14 (F): CA 56.134 56.134 55.955 0.179 RESID 14 (F): CB 40.512 40.512 42.440 -1.928 RESID 15 (T): N 113.522 113.522 115.204 -1.682 RESID 15 (T): HA 4.426 4.426 4.651 -0.225 RESID 15 (T): C 175.371 175.371 175.906 -0.535 RESID 15 (T): CA 60.434 60.434 60.468 -0.034 RESID 15 (T): CB 70.826 70.826 70.375 0.451 RESID 16 (S): N 116.611 116.611 117.811 -1.200 RESID 16 (S): HA 3.862 3.862 4.194 -0.332 RESID 16 (S): C 176.742 176.742 175.735 1.007 RESID 16 (S): CA 62.165 62.165 61.228 0.937 RESID 16 (S): CB 61.908 61.908 62.653 -0.745 RESID 17 (E): N 120.901 120.901 121.466 -0.565 RESID 17 (E): HA 3.943 3.943 4.044 -0.101 RESID 17 (E): C 178.802 178.802 178.560 0.242 RESID 17 (E): CA 60.081 60.081 59.174 0.907 RESID 17 (E): CB 29.106 29.106 29.288 -0.182 RESID 18 (Q): N 118.523 118.523 118.633 -0.110 RESID 18 (Q): HA 3.746 3.746 3.924 -0.178 RESID 18 (Q): C 177.493 177.493 178.339 -0.846 RESID 18 (Q): CA 58.884 58.884 58.584 0.300 RESID 18 (Q): CB 28.058 28.058 28.641 -0.583 RESID 19 (L): N 117.349 117.349 118.877 -1.528 RESID 19 (L): HA 3.532 3.532 3.629 -0.097 RESID 19 (L): C 178.289 178.289 178.288 0.001 RESID 19 (L): CA 57.719 57.719 57.207 0.512 RESID 19 (L): CB 41.990 41.990 41.611 0.379 RESID 20 (L): N 118.800 118.800 120.814 -2.014 RESID 20 (L): HA 3.872 3.872 3.948 -0.076 RESID 20 (L): C 179.808 179.808 178.412 1.396 RESID 20 (L): CA 58.332 58.332 57.969 0.363 RESID 20 (L): CB 42.004 42.004 41.770 0.234 RESID 21 (E): N 118.036 118.036 117.890 0.146 RESID 21 (E): HA 4.037 4.037 4.004 0.033 RESID 21 (E): C 175.996 175.996 179.367 -3.371 RESID 21 (E): CA 58.410 58.410 58.727 -0.318 RESID 21 (E): CB 29.813 29.813 28.876 0.937 RESID 22 (L): N 121.854 121.854 119.469 2.385 RESID 22 (L): HA 3.486 3.486 3.924 -0.438 RESID 22 (L): CA 58.255 58.255 56.926 1.329 RESID 22 (L): CB 38.435 38.435 41.010 -2.575 RESID 23 (R): N 116.956 116.956 118.970 -2.014 RESID 23 (R): HA 3.925 3.925 4.156 -0.231 RESID 23 (R): CA 60.148 60.148 59.214 0.934 RESID 23 (R): CB 30.011 30.011 30.102 -0.091 RESID 24 (K): N 121.392 121.392 119.060 2.332 RESID 24 (K): HA 3.981 3.981 3.590 0.391 RESID 24 (K): CA 59.709 59.709 58.485 1.224 RESID 24 (K): CB 32.442 32.442 31.991 0.451 RESID 25 (E): N 119.698 119.698 116.356 3.342 RESID 25 (E): HA 4.240 4.240 4.188 0.052 RESID 25 (E): C 178.495 178.495 178.874 -0.379 RESID 25 (E): CA 58.763 58.763 57.835 0.928 RESID 25 (E): CB 28.715 28.715 29.931 -1.216 RESID 26 (F): N 121.062 121.062 121.243 -0.181 RESID 26 (F): HA 4.631 4.631 4.117 0.514 RESID 26 (F): C 176.071 176.071 176.292 -0.221 RESID 26 (F): CA 59.830 59.830 60.982 -1.152 RESID 26 (F): CB 39.581 39.581 39.249 0.332 RESID 27 (H): N 115.944 115.944 113.085 2.859 RESID 27 (H): HA 4.034 4.034 4.531 -0.497 RESID 27 (H): CA 58.231 58.231 55.734 2.497 RESID 27 (H): CB 29.096 29.096 29.348 -0.252 RESID 28 (C): N 113.854 113.854 119.835 -5.981 RESID 28 (C): C 175.913 175.913 174.315 1.598 RESID 28 (C): CA 51.047 51.047 59.206 -8.159 RESID 28 (C): CB 49.898 49.898 29.969 19.929 RESID 29 (K): N 121.350 121.350 120.724 0.626 RESID 29 (K): HA 4.264 4.264 4.294 -0.030 RESID 29 (K): C 172.365 172.365 176.961 -4.596 RESID 29 (K): CA 56.072 56.072 55.764 0.308 RESID 29 (K): CB 35.073 35.073 32.801 2.272 RESID 30 (K): N 117.744 117.744 121.297 -3.553 RESID 30 (K): HA 3.716 3.716 3.902 -0.186 RESID 30 (K): C 174.932 174.932 175.807 -0.875 RESID 30 (K): CA 55.928 55.928 57.902 -1.974 RESID 30 (K): CB 32.548 32.548 32.360 0.188 RESID 31 (Y): N 113.437 113.437 114.538 -1.101 RESID 31 (Y): HA 4.500 4.500 4.807 -0.307 RESID 31 (Y): CA 56.394 56.394 56.254 0.140 RESID 31 (Y): CB 41.161 41.161 39.420 1.740 RESID 32 (L): N 122.416 122.416 123.107 -0.691 RESID 32 (L): HA 4.621 4.621 4.420 0.201 RESID 32 (L): C 177.448 177.448 176.326 1.122 RESID 32 (L): CA 52.785 52.785 53.983 -1.198 RESID 32 (L): CB 44.699 44.699 42.449 2.250 RESID 33 (S): N 119.021 119.021 114.712 4.309 RESID 33 (S): HA 4.495 4.495 4.669 -0.174 RESID 33 (S): C 174.599 174.599 175.203 -0.604 RESID 33 (S): CA 56.591 56.591 57.380 -0.789 RESID 33 (S): CB 64.944 64.944 65.439 -0.495 RESID 34 (L): N 121.555 121.555 123.667 -2.112 RESID 34 (L): HA 3.906 3.906 4.154 -0.248 RESID 34 (L): C 179.869 179.869 178.979 0.890 RESID 34 (L): CA 58.918 58.918 58.390 0.528 RESID 34 (L): CB 41.385 41.385 40.486 0.899 RESID 35 (T): N 113.629 113.629 114.448 -0.819 RESID 35 (T): HA 3.861 3.861 3.968 -0.107 RESID 35 (T): C 176.846 176.846 176.438 0.408 RESID 35 (T): CA 65.790 65.790 66.213 -0.423 RESID 35 (T): CB 68.421 68.421 67.829 0.591 RESID 36 (E): N 122.918 122.918 120.856 2.062 RESID 36 (E): HA 3.911 3.911 4.018 -0.107 RESID 36 (E): C 178.858 178.858 179.128 -0.270 RESID 36 (E): CA 58.847 58.847 59.618 -0.771 RESID 36 (E): CB 30.538 30.538 28.932 1.606 RESID 37 (R): N 119.042 119.042 118.858 0.184 RESID 37 (R): HA 3.684 3.684 4.000 -0.316 RESID 37 (R): C 177.748 177.748 178.676 -0.928 RESID 37 (R): CA 60.036 60.036 58.969 1.067 RESID 37 (R): CB 30.812 30.812 30.043 0.769 RESID 38 (S): N 113.447 113.447 114.881 -1.434 RESID 38 (S): HA 4.004 4.004 4.113 -0.109 RESID 38 (S): C 176.517 176.517 176.646 -0.129 RESID 38 (S): CA 61.804 61.804 61.227 0.577 RESID 38 (S): CB 62.810 62.810 62.616 0.194 RESID 39 (Q): N 121.739 121.739 121.116 0.623 RESID 39 (Q): HA 4.047 4.047 4.028 0.019 RESID 39 (Q): C 178.889 178.889 178.563 0.326 RESID 39 (Q): CA 59.090 59.090 58.990 0.100 RESID 39 (Q): CB 28.315 28.315 28.782 -0.467 RESID 40 (I): N 121.471 121.471 117.587 3.884 RESID 40 (I): HA 3.837 3.837 3.892 -0.055 RESID 40 (I): C 176.844 176.844 177.478 -0.634 RESID 40 (I): CA 64.398 64.398 62.210 2.188 RESID 40 (I): CB 38.175 38.175 36.345 1.830 RESID 41 (A): N 121.897 121.897 122.050 -0.153 RESID 41 (A): HA 3.594 3.594 4.082 -0.488 RESID 41 (A): C 179.238 179.238 178.621 0.617 RESID 41 (A): CA 55.926 55.926 54.665 1.261 RESID 41 (A): CB 17.584 17.584 19.027 -1.443 RESID 42 (H): N 114.139 114.139 120.700 -6.561 RESID 42 (H): HA 4.323 4.323 4.211 0.112 RESID 42 (H): C 178.003 178.003 177.910 0.093 RESID 42 (H): CA 58.745 58.745 59.736 -0.991 RESID 42 (H): CB 28.762 28.762 29.820 -1.058 RESID 43 (A): N 121.931 121.931 121.677 0.254 RESID 43 (A): HA 3.992 3.992 4.132 -0.140 RESID 43 (A): C 179.235 179.235 177.896 1.339 RESID 43 (A): CA 54.911 54.911 54.612 0.298 RESID 43 (A): CB 18.403 18.403 18.729 -0.326 RESID 44 (L): N 114.067 114.067 115.515 -1.448 RESID 44 (L): HA 4.239 4.239 4.435 -0.196 RESID 44 (L): C 175.891 175.891 176.135 -0.244 RESID 44 (L): CA 54.236 54.236 53.976 0.260 RESID 44 (L): CB 42.580 42.580 42.789 -0.209 RESID 45 (K): N 116.940 116.940 116.541 0.399 RESID 45 (K): HA 3.877 3.877 3.850 0.027 RESID 45 (K): C 175.207 175.207 175.839 -0.632 RESID 45 (K): CA 57.254 57.254 57.348 -0.094 RESID 45 (K): CB 28.397 28.397 31.029 -2.632 RESID 46 (L): N 119.505 119.505 118.606 0.899 RESID 46 (L): HA 4.707 4.707 4.397 0.310 RESID 46 (L): C 175.958 175.958 175.936 0.022 RESID 46 (L): CA 52.339 52.339 53.675 -1.336 RESID 46 (L): CB 47.312 47.312 43.449 3.863 RESID 47 (S): N 114.844 114.844 114.770 0.074 RESID 47 (S): HA 4.641 4.641 4.572 0.069 RESID 47 (S): C 175.899 175.899 175.460 0.439 RESID 47 (S): CA 56.675 56.675 57.053 -0.378 RESID 47 (S): CB 64.911 64.911 64.465 0.446 RESID 48 (E): N 122.920 122.920 124.579 -1.659 RESID 48 (E): HA 3.595 3.595 4.026 -0.431 RESID 48 (E): C 178.430 178.430 178.345 0.085 RESID 48 (E): CA 61.115 61.115 59.977 1.138 RESID 48 (E): CB 29.010 29.010 29.316 -0.305 RESID 49 (V): N 118.053 118.053 118.766 -0.713 RESID 49 (V): HA 3.690 3.690 3.799 -0.109 RESID 49 (V): C 177.001 177.001 178.026 -1.025 RESID 49 (V): CA 65.753 65.753 65.962 -0.209 RESID 49 (V): CB 31.809 31.809 31.234 0.575 RESID 50 (Q): N 119.121 119.121 118.848 0.273 RESID 50 (Q): HA 4.074 4.074 4.187 -0.113 RESID 50 (Q): C 179.480 179.480 178.778 0.702 RESID 50 (Q): CA 59.254 59.254 59.103 0.151 RESID 50 (Q): CB 29.657 29.657 29.029 0.628 RESID 51 (V): N 118.983 118.983 120.219 -1.236 RESID 51 (V): HA 3.644 3.644 4.037 -0.393 RESID 51 (V): C 176.652 176.652 177.733 -1.081 RESID 51 (V): CA 67.421 67.421 67.400 0.021 RESID 51 (V): CB 32.160 32.160 31.466 0.694 RESID 52 (K): N 120.962 120.962 119.885 1.077 RESID 52 (K): HA 4.167 4.167 4.064 0.103 RESID 52 (K): C 179.592 179.592 179.084 0.508 RESID 52 (K): CA 59.948 59.948 59.613 0.335 RESID 52 (K): CB 33.291 33.291 32.010 1.282 RESID 53 (I): N 120.085 120.085 119.651 0.434 RESID 53 (I): HA 3.735 3.735 3.954 -0.219 RESID 53 (I): C 177.452 177.452 177.590 -0.138 RESID 53 (I): CA 64.226 64.226 64.028 0.198 RESID 53 (I): CB 38.026 38.026 38.072 -0.046 RESID 54 (W): N 122.169 122.169 122.263 -0.094 RESID 54 (W): HA 3.987 3.987 4.042 -0.055 RESID 54 (W): C 179.143 179.143 178.205 0.938 RESID 54 (W): CA 63.592 63.592 61.962 1.629 RESID 54 (W): CB 28.940 28.940 29.607 -0.667 RESID 55 (F): N 118.530 118.530 117.719 0.811 RESID 55 (F): HA 3.654 3.654 4.239 -0.585 RESID 55 (F): C 177.833 177.833 177.987 -0.154 RESID 55 (F): CA 63.202 63.202 63.365 -0.163 RESID 55 (F): CB 39.539 39.539 38.822 0.717 RESID 56 (Q): N 118.313 118.313 117.851 0.462 RESID 56 (Q): HA 3.889 3.889 3.990 -0.101 RESID 56 (Q): C 179.052 179.052 178.415 0.637 RESID 56 (Q): CA 59.485 59.485 59.203 0.282 RESID 56 (Q): CB 28.569 28.569 28.061 0.508 RESID 57 (N): N 119.607 119.607 118.620 0.987 RESID 57 (N): HA 4.281 4.281 4.354 -0.073 RESID 57 (N): C 177.385 177.385 177.554 -0.169 RESID 57 (N): CA 55.392 55.392 56.519 -1.127 RESID 57 (N): CB 37.833 37.833 38.149 -0.316 RESID 58 (E): N 124.516 124.516 121.130 3.386 RESID 58 (E): HA 3.361 3.361 3.862 -0.501 RESID 58 (E): C 179.522 179.522 178.680 0.842 RESID 58 (E): CA 58.287 58.287 58.588 -0.301 RESID 58 (E): CB 27.532 27.532 29.008 -1.476 RESID 59 (R): N 118.692 118.692 120.210 -1.518 RESID 59 (R): HA 4.140 4.140 4.312 -0.172 RESID 59 (R): C 178.813 178.813 178.978 -0.165 RESID 59 (R): CA 60.913 60.913 59.897 1.016 RESID 59 (R): CB 31.691 31.691 30.304 1.387 RESID 60 (A): N 120.662 120.662 120.727 -0.065 RESID 60 (A): HA 4.083 4.083 4.220 -0.137 RESID 60 (A): C 179.753 179.753 178.488 1.265 RESID 60 (A): CA 54.800 54.800 54.911 -0.112 RESID 60 (A): CB 17.898 17.898 18.398 -0.500 RESID 61 (K): N 118.620 118.620 118.040 0.580 RESID 61 (K): HA 3.841 3.841 4.045 -0.204 RESID 61 (K): C 177.994 177.994 179.114 -1.120 RESID 61 (K): CA 58.772 58.772 58.629 0.143 RESID 61 (K): CB 32.495 32.495 32.255 0.240 RESID 62 (W): N 120.517 120.517 122.959 -2.442 RESID 62 (W): HA 4.327 4.327 4.303 0.024 RESID 62 (W): C 177.118 177.118 177.735 -0.617 RESID 62 (W): CA 59.336 59.336 61.495 -2.159 RESID 62 (W): CB 29.119 29.119 30.022 -0.903 RESID 63 (K): N 119.074 119.074 118.092 0.982 RESID 63 (K): HA 3.795 3.795 4.248 -0.453 RESID 63 (K): C 177.429 177.429 177.674 -0.245 RESID 63 (K): CA 58.089 58.089 58.371 -0.282 RESID 63 (K): CB 32.745 32.745 32.274 0.471 RESID 64 (R): N 118.825 118.825 118.903 -0.078 RESID 64 (R): HA 4.084 4.084 4.218 -0.134 RESID 64 (R): C 177.231 177.231 177.295 -0.064 RESID 64 (R): CA 57.470 57.470 58.205 -0.735 RESID 64 (R): CB 30.278 30.278 30.498 -0.220 RESID 65 (I): N 120.523 120.523 119.492 1.031 RESID 65 (I): HA 3.873 3.873 3.997 -0.124 RESID 65 (I): C 177.198 177.198 176.680 0.518 RESID 65 (I): CA 62.392 62.392 61.645 0.747 RESID 65 (I): CB 38.398 38.398 38.295 0.103 RESID 66 (K): N 123.201 123.201 118.795 4.406 RESID 66 (K): HA 4.073 4.073 4.214 -0.141 RESID 66 (K): C 176.387 176.387 176.824 -0.437 RESID 66 (K): CA 56.625 56.625 57.529 -0.904 RESID 66 (K): CB 32.364 32.364 31.164 1.200 RESID 67 (A): N 123.500 123.500 120.183 3.317 RESID 67 (A): HA 4.202 4.202 4.172 0.030 RESID 67 (A): C 177.870 177.870 177.530 0.340 RESID 67 (A): CA 52.583 52.583 53.353 -0.770 RESID 67 (A): CB 19.086 19.086 18.874 0.212 RESID 68 (G): N 107.120 107.120 106.715 0.405 RESID 68 (G): C 173.688 173.688 174.606 -0.918 RESID 68 (G): CA 45.348 45.348 44.932 0.416 RESID 69 (N): N 118.671 118.671 117.011 1.660 RESID 69 (N): HA 4.683 4.683 4.406 0.277 RESID 69 (N): C 174.792 174.792 175.112 -0.320 RESID 69 (N): CA 53.009 53.009 53.342 -0.333 RESID 69 (N): CB 39.064 39.064 37.787 1.277 RESID 70 (V): N 119.480 119.480 119.507 -0.027 RESID 70 (V): HA 4.130 4.130 4.194 -0.064 RESID 70 (V): C 175.126 175.126 176.595 -1.469 RESID 70 (V): CA 62.091 62.091 62.767 -0.676 RESID 70 (V): CB 32.863 32.863 32.090 0.773 N HA C CA CB H RESID 4 (G): 3.113 ----- 0.037 0.240 ----- ----- RESID 5 (G): -1.827 ----- 0.123 0.308 ----- ----- RESID 6 (K): -2.040 -0.398 1.232 0.115 0.972 ----- RESID 7 (S): -0.147 -0.557 0.381 0.696 -0.897 ----- RESID 8 (R): 0.154 0.052 -0.335 -1.292 -0.186 ----- RESID 9 (R): 1.060 0.341 1.123 -1.446 -0.105 ----- RESID 10 (R): 2.550 0.118 0.749 -1.130 1.167 ----- RESID 11 (R): 1.366 0.101 -0.002 0.133 0.112 ----- RESID 12 (T): 1.722 -0.338 -0.043 -0.165 -1.403 ----- RESID 13 (A): 0.680 -0.337 0.431 -0.672 1.169 ----- RESID 14 (F): -6.232 -0.326 0.282 0.179 -1.928 ----- RESID 15 (T): -1.682 -0.225 -0.535 -0.034 0.451 ----- RESID 16 (S): -1.200 -0.332 1.007 0.937 -0.745 ----- RESID 17 (E): -0.565 -0.101 0.242 0.907 -0.182 ----- RESID 18 (Q): -0.110 -0.178 -0.846 0.300 -0.583 ----- RESID 19 (L): -1.528 -0.097 0.001 0.512 0.379 ----- RESID 20 (L): -2.014 -0.076 1.396 0.363 0.234 ----- RESID 21 (E): 0.146 0.033 -3.371 -0.318 0.937 ----- RESID 22 (L): 2.385 -0.438 ----- 1.329 -2.575 ----- RESID 23 (R): -2.014 -0.231 ----- 0.934 -0.091 ----- RESID 24 (K): 2.332 0.391 ----- 1.224 0.451 ----- RESID 25 (E): 3.342 0.052 -0.379 0.928 -1.216 ----- RESID 26 (F): -0.181 0.514 -0.221 -1.152 0.332 ----- RESID 27 (H): 2.859 -0.497 ----- 2.497 -0.252 ----- RESID 28 (C): -5.981 ----- 1.598 -8.159 19.929 ----- RESID 29 (K): 0.626 -0.030 -4.596 0.308 2.272 ----- RESID 30 (K): -3.553 -0.186 -0.875 -1.974 0.188 ----- RESID 31 (Y): -1.101 -0.307 ----- 0.140 1.740 ----- RESID 32 (L): -0.691 0.201 1.122 -1.198 2.250 ----- RESID 33 (S): 4.309 -0.174 -0.604 -0.789 -0.495 ----- RESID 34 (L): -2.112 -0.248 0.890 0.528 0.899 ----- RESID 35 (T): -0.819 -0.107 0.408 -0.423 0.591 ----- RESID 36 (E): 2.062 -0.107 -0.270 -0.771 1.606 ----- RESID 37 (R): 0.184 -0.316 -0.928 1.067 0.769 ----- RESID 38 (S): -1.434 -0.109 -0.129 0.577 0.194 ----- RESID 39 (Q): 0.623 0.019 0.326 0.100 -0.467 ----- RESID 40 (I): 3.884 -0.055 -0.634 2.188 1.830 ----- RESID 41 (A): -0.153 -0.488 0.617 1.261 -1.443 ----- RESID 42 (H): -6.561 0.112 0.093 -0.991 -1.058 ----- RESID 43 (A): 0.254 -0.140 1.339 0.298 -0.326 ----- RESID 44 (L): -1.448 -0.196 -0.244 0.260 -0.209 ----- RESID 45 (K): 0.399 0.027 -0.632 -0.094 -2.632 ----- RESID 46 (L): 0.899 0.310 0.022 -1.336 3.863 ----- RESID 47 (S): 0.074 0.069 0.439 -0.378 0.446 ----- RESID 48 (E): -1.659 -0.431 0.085 1.138 -0.305 ----- RESID 49 (V): -0.713 -0.109 -1.025 -0.209 0.575 ----- RESID 50 (Q): 0.273 -0.113 0.702 0.151 0.628 ----- RESID 51 (V): -1.236 -0.393 -1.081 0.021 0.694 ----- RESID 52 (K): 1.077 0.103 0.508 0.335 1.282 ----- RESID 53 (I): 0.434 -0.219 -0.138 0.198 -0.046 ----- RESID 54 (W): -0.094 -0.055 0.938 1.629 -0.667 ----- RESID 55 (F): 0.811 -0.585 -0.154 -0.163 0.717 ----- RESID 56 (Q): 0.462 -0.101 0.637 0.282 0.508 ----- RESID 57 (N): 0.987 -0.073 -0.169 -1.127 -0.316 ----- RESID 58 (E): 3.386 -0.501 0.842 -0.301 -1.476 ----- RESID 59 (R): -1.518 -0.172 -0.165 1.016 1.387 ----- RESID 60 (A): -0.065 -0.137 1.265 -0.112 -0.500 ----- RESID 61 (K): 0.580 -0.204 -1.120 0.143 0.240 ----- RESID 62 (W): -2.442 0.024 -0.617 -2.159 -0.903 ----- RESID 63 (K): 0.982 -0.453 -0.245 -0.282 0.471 ----- RESID 64 (R): -0.078 -0.134 -0.064 -0.735 -0.220 ----- RESID 65 (I): 1.031 -0.124 0.518 0.747 0.103 ----- RESID 66 (K): 4.406 -0.141 -0.437 -0.904 1.200 ----- RESID 67 (A): 3.317 0.030 0.340 -0.770 0.212 ----- RESID 68 (G): 0.405 ----- -0.918 0.416 ----- ----- RESID 69 (N): 1.660 0.277 -0.320 -0.333 1.277 ----- RESID 70 (V): -0.027 -0.064 -1.469 -0.676 0.773 ----- DATA CS_STAT_INFO N RMS: 2.186 ppm Count: 67 Average Difference: -0.054 +/- 2.202 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 66 Average Difference: 0.114 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 63 Average Difference: 0.050 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.331 ppm Count: 68 Average Difference: 0.088 +/- 1.338 ppm DATA CS_STAT_INFO CB RMS: 2.714 ppm Count: 65 Average Difference: -0.478 +/- 2.692 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.365 4.365 4.417 -0.052 RESID 3 (P): C 177.410 177.410 176.814 0.596 RESID 3 (P): CA 63.261 63.261 62.843 0.418 RESID 3 (P): CB 31.782 31.782 32.536 -0.754 RESID 4 (G): N 109.481 109.481 108.686 0.795 RESID 4 (G): C 173.688 173.688 174.746 -1.058 RESID 4 (G): CA 45.075 45.075 45.575 -0.500 RESID 5 (G): N 108.665 108.665 111.403 -2.738 RESID 5 (G): C 174.231 174.231 175.228 -0.997 RESID 5 (G): CA 45.382 45.382 45.434 -0.052 RESID 6 (K): N 120.860 120.860 123.571 -2.711 RESID 6 (K): HA 4.256 4.256 4.116 0.140 RESID 6 (K): C 176.715 176.715 175.525 1.190 RESID 6 (K): CA 56.292 56.292 57.127 -0.835 RESID 6 (K): CB 32.806 32.806 32.670 0.136 RESID 7 (S): N 116.762 116.762 117.435 -0.673 RESID 7 (S): HA 4.344 4.344 4.598 -0.254 RESID 7 (S): C 174.437 174.437 173.043 1.394 RESID 7 (S): CA 58.373 58.373 58.150 0.223 RESID 7 (S): CB 63.557 63.557 64.937 -1.380 RESID 8 (R): N 123.315 123.315 122.621 0.694 RESID 8 (R): HA 4.263 4.263 4.654 -0.391 RESID 8 (R): C 176.017 176.017 174.943 1.074 RESID 8 (R): CA 55.951 55.951 56.140 -0.189 RESID 8 (R): CB 30.533 30.533 32.241 -1.708 RESID 9 (R): N 122.423 122.423 122.081 0.342 RESID 9 (R): HA 4.228 4.228 4.550 -0.322 RESID 9 (R): C 176.001 176.001 174.578 1.423 RESID 9 (R): CA 55.936 55.936 55.053 0.883 RESID 9 (R): CB 30.625 30.625 33.537 -2.912 RESID 10 (R): N 123.297 123.297 122.361 0.936 RESID 10 (R): HA 4.249 4.249 4.462 -0.213 RESID 10 (R): C 176.008 176.008 176.454 -0.446 RESID 10 (R): CA 55.866 55.866 56.297 -0.431 RESID 10 (R): CB 30.716 30.716 30.292 0.424 RESID 11 (R): N 123.308 123.308 124.388 -1.080 RESID 11 (R): HA 4.312 4.312 4.635 -0.323 RESID 11 (R): C 176.115 176.115 175.966 0.149 RESID 11 (R): CA 56.079 56.079 55.059 1.020 RESID 11 (R): CB 30.783 30.783 32.005 -1.222 RESID 12 (T): N 116.294 116.294 117.376 -1.082 RESID 12 (T): HA 4.193 4.193 4.460 -0.267 RESID 12 (T): C 173.498 173.498 175.015 -1.517 RESID 12 (T): CA 61.491 61.491 62.545 -1.054 RESID 12 (T): CB 69.706 69.706 69.877 -0.171 RESID 13 (A): N 127.117 127.117 127.768 -0.651 RESID 13 (A): HA 4.221 4.221 4.355 -0.134 RESID 13 (A): C 176.874 176.874 176.521 0.353 RESID 13 (A): CA 52.023 52.023 52.640 -0.617 RESID 13 (A): CB 19.632 19.632 18.180 1.452 RESID 14 (F): N 118.798 118.798 125.431 -6.633 RESID 14 (F): HA 4.892 4.892 5.121 -0.229 RESID 14 (F): C 176.653 176.653 176.495 0.158 RESID 14 (F): CA 56.134 56.134 56.404 -0.270 RESID 14 (F): CB 40.512 40.512 42.261 -1.749 RESID 15 (T): N 113.522 113.522 115.786 -2.264 RESID 15 (T): HA 4.426 4.426 4.607 -0.181 RESID 15 (T): C 175.371 175.371 175.940 -0.569 RESID 15 (T): CA 60.434 60.434 61.208 -0.774 RESID 15 (T): CB 70.826 70.826 70.570 0.256 RESID 16 (S): N 116.611 116.611 116.826 -0.215 RESID 16 (S): HA 3.862 3.862 4.188 -0.326 RESID 16 (S): C 176.742 176.742 176.772 -0.030 RESID 16 (S): CA 62.165 62.165 61.975 0.190 RESID 16 (S): CB 61.908 61.908 62.688 -0.780 RESID 17 (E): N 120.901 120.901 119.744 1.157 RESID 17 (E): HA 3.943 3.943 3.980 -0.037 RESID 17 (E): C 178.802 178.802 178.557 0.245 RESID 17 (E): CA 60.081 60.081 59.745 0.336 RESID 17 (E): CB 29.106 29.106 29.069 0.037 RESID 18 (Q): N 118.523 118.523 118.181 0.342 RESID 18 (Q): HA 3.746 3.746 4.098 -0.352 RESID 18 (Q): C 177.493 177.493 178.072 -0.579 RESID 18 (Q): CA 58.884 58.884 58.313 0.571 RESID 18 (Q): CB 28.058 28.058 29.092 -1.034 RESID 19 (L): N 117.349 117.349 119.901 -2.552 RESID 19 (L): HA 3.532 3.532 3.858 -0.326 RESID 19 (L): C 178.289 178.289 178.576 -0.287 RESID 19 (L): CA 57.719 57.719 56.685 1.034 RESID 19 (L): CB 41.990 41.990 41.488 0.502 RESID 20 (L): N 118.800 118.800 120.738 -1.938 RESID 20 (L): HA 3.872 3.872 4.024 -0.152 RESID 20 (L): C 179.808 179.808 178.665 1.143 RESID 20 (L): CA 58.332 58.332 58.003 0.329 RESID 20 (L): CB 42.004 42.004 41.070 0.934 RESID 21 (E): N 118.036 118.036 118.714 -0.678 RESID 21 (E): HA 4.037 4.037 3.994 0.043 RESID 21 (E): C 175.996 175.996 179.310 -3.314 RESID 21 (E): CA 58.410 58.410 59.208 -0.798 RESID 21 (E): CB 29.813 29.813 29.137 0.676 RESID 22 (L): N 121.854 121.854 118.902 2.952 RESID 22 (L): HA 3.486 3.486 3.928 -0.442 RESID 22 (L): CA 58.255 58.255 57.766 0.489 RESID 22 (L): CB 38.435 38.435 40.920 -2.486 RESID 23 (R): N 116.956 116.956 117.721 -0.765 RESID 23 (R): HA 3.925 3.925 4.055 -0.130 RESID 23 (R): CA 60.148 60.148 59.321 0.827 RESID 23 (R): CB 30.011 30.011 30.261 -0.250 RESID 24 (K): N 121.392 121.392 118.440 2.952 RESID 24 (K): HA 3.981 3.981 4.157 -0.176 RESID 24 (K): CA 59.709 59.709 58.919 0.790 RESID 24 (K): CB 32.442 32.442 32.220 0.222 RESID 25 (E): N 119.698 119.698 120.453 -0.755 RESID 25 (E): HA 4.240 4.240 4.219 0.021 RESID 25 (E): C 178.495 178.495 179.027 -0.532 RESID 25 (E): CA 58.763 58.763 58.834 -0.071 RESID 25 (E): CB 28.715 28.715 29.246 -0.531 RESID 26 (F): N 121.062 121.062 119.400 1.662 RESID 26 (F): HA 4.631 4.631 4.120 0.511 RESID 26 (F): C 176.071 176.071 175.842 0.229 RESID 26 (F): CA 59.830 59.830 60.668 -0.838 RESID 26 (F): CB 39.581 39.581 39.342 0.239 RESID 27 (H): N 115.944 115.944 116.662 -0.718 RESID 27 (H): HA 4.034 4.034 4.622 -0.588 RESID 27 (H): CA 58.231 58.231 55.749 2.482 RESID 27 (H): CB 29.096 29.096 29.457 -0.361 RESID 28 (C): N 113.854 113.854 118.628 -4.774 RESID 28 (C): C 175.913 175.913 174.040 1.873 RESID 28 (C): CA 51.047 51.047 59.322 -8.275 RESID 28 (C): CB 49.898 49.898 30.528 19.370 RESID 29 (K): N 121.350 121.350 122.592 -1.242 RESID 29 (K): HA 4.264 4.264 4.302 -0.038 RESID 29 (K): C 172.365 172.365 176.732 -4.367 RESID 29 (K): CA 56.072 56.072 55.995 0.077 RESID 29 (K): CB 35.073 35.073 32.681 2.392 RESID 30 (K): N 117.744 117.744 120.828 -3.084 RESID 30 (K): HA 3.716 3.716 3.969 -0.253 RESID 30 (K): C 174.932 174.932 176.054 -1.122 RESID 30 (K): CA 55.928 55.928 57.853 -1.925 RESID 30 (K): CB 32.548 32.548 32.421 0.127 RESID 31 (Y): N 113.437 113.437 113.589 -0.152 RESID 31 (Y): HA 4.500 4.500 4.705 -0.205 RESID 31 (Y): CA 56.394 56.394 55.164 1.230 RESID 31 (Y): CB 41.161 41.161 39.856 1.305 RESID 32 (L): N 122.416 122.416 123.526 -1.110 RESID 32 (L): HA 4.621 4.621 4.216 0.405 RESID 32 (L): C 177.448 177.448 176.807 0.641 RESID 32 (L): CA 52.785 52.785 54.691 -1.907 RESID 32 (L): CB 44.699 44.699 41.504 3.195 RESID 33 (S): N 119.021 119.021 119.100 -0.079 RESID 33 (S): HA 4.495 4.495 4.515 -0.020 RESID 33 (S): C 174.599 174.599 175.700 -1.101 RESID 33 (S): CA 56.591 56.591 58.712 -2.121 RESID 33 (S): CB 64.944 64.944 63.965 0.979 RESID 34 (L): N 121.555 121.555 122.941 -1.386 RESID 34 (L): HA 3.906 3.906 4.095 -0.189 RESID 34 (L): C 179.869 179.869 178.960 0.909 RESID 34 (L): CA 58.918 58.918 59.090 -0.172 RESID 34 (L): CB 41.385 41.385 41.515 -0.130 RESID 35 (T): N 113.629 113.629 114.394 -0.765 RESID 35 (T): HA 3.861 3.861 3.898 -0.037 RESID 35 (T): C 176.846 176.846 176.158 0.688 RESID 35 (T): CA 65.790 65.790 66.958 -1.168 RESID 35 (T): CB 68.421 68.421 68.132 0.289 RESID 36 (E): N 122.918 122.918 121.349 1.569 RESID 36 (E): HA 3.911 3.911 4.067 -0.156 RESID 36 (E): C 178.858 178.858 178.721 0.137 RESID 36 (E): CA 58.847 58.847 59.399 -0.552 RESID 36 (E): CB 30.538 30.538 28.503 2.034 RESID 37 (R): N 119.042 119.042 119.624 -0.582 RESID 37 (R): HA 3.684 3.684 3.913 -0.229 RESID 37 (R): C 177.748 177.748 178.752 -1.004 RESID 37 (R): CA 60.036 60.036 59.268 0.768 RESID 37 (R): CB 30.812 30.812 30.214 0.598 RESID 38 (S): N 113.447 113.447 115.210 -1.763 RESID 38 (S): HA 4.004 4.004 4.080 -0.076 RESID 38 (S): C 176.517 176.517 176.323 0.194 RESID 38 (S): CA 61.804 61.804 61.382 0.422 RESID 38 (S): CB 62.810 62.810 63.028 -0.218 RESID 39 (Q): N 121.739 121.739 121.419 0.320 RESID 39 (Q): HA 4.047 4.047 4.033 0.014 RESID 39 (Q): C 178.889 178.889 178.685 0.204 RESID 39 (Q): CA 59.090 59.090 59.117 -0.027 RESID 39 (Q): CB 28.315 28.315 28.908 -0.593 RESID 40 (I): N 121.471 121.471 115.880 5.591 RESID 40 (I): HA 3.837 3.837 3.934 -0.097 RESID 40 (I): C 176.844 176.844 177.358 -0.514 RESID 40 (I): CA 64.398 64.398 61.492 2.906 RESID 40 (I): CB 38.175 38.175 36.450 1.725 RESID 41 (A): N 121.897 121.897 122.014 -0.117 RESID 41 (A): HA 3.594 3.594 4.094 -0.500 RESID 41 (A): C 179.238 179.238 178.903 0.335 RESID 41 (A): CA 55.926 55.926 54.627 1.299 RESID 41 (A): CB 17.584 17.584 19.044 -1.460 RESID 42 (H): N 114.139 114.139 120.355 -6.216 RESID 42 (H): HA 4.323 4.323 4.290 0.033 RESID 42 (H): C 178.003 178.003 178.113 -0.110 RESID 42 (H): CA 58.745 58.745 60.051 -1.306 RESID 42 (H): CB 28.762 28.762 29.997 -1.235 RESID 43 (A): N 121.931 121.931 121.840 0.091 RESID 43 (A): HA 3.992 3.992 4.205 -0.213 RESID 43 (A): C 179.235 179.235 177.681 1.554 RESID 43 (A): CA 54.911 54.911 54.548 0.363 RESID 43 (A): CB 18.403 18.403 18.647 -0.244 RESID 44 (L): N 114.067 114.067 115.042 -0.975 RESID 44 (L): HA 4.239 4.239 4.500 -0.261 RESID 44 (L): C 175.891 175.891 176.187 -0.296 RESID 44 (L): CA 54.236 54.236 53.428 0.808 RESID 44 (L): CB 42.580 42.580 43.038 -0.458 RESID 45 (K): N 116.940 116.940 117.126 -0.186 RESID 45 (K): HA 3.877 3.877 3.798 0.079 RESID 45 (K): C 175.207 175.207 175.866 -0.659 RESID 45 (K): CA 57.254 57.254 56.953 0.301 RESID 45 (K): CB 28.397 28.397 30.138 -1.741 RESID 46 (L): N 119.505 119.505 118.841 0.664 RESID 46 (L): HA 4.707 4.707 4.435 0.272 RESID 46 (L): C 175.958 175.958 175.562 0.396 RESID 46 (L): CA 52.339 52.339 53.826 -1.487 RESID 46 (L): CB 47.312 47.312 43.988 3.324 RESID 47 (S): N 114.844 114.844 114.248 0.596 RESID 47 (S): HA 4.641 4.641 4.544 0.097 RESID 47 (S): C 175.899 175.899 175.784 0.115 RESID 47 (S): CA 56.675 56.675 57.530 -0.855 RESID 47 (S): CB 64.911 64.911 63.940 0.971 RESID 48 (E): N 122.920 122.920 122.171 0.749 RESID 48 (E): HA 3.595 3.595 3.988 -0.393 RESID 48 (E): C 178.430 178.430 178.687 -0.257 RESID 48 (E): CA 61.115 61.115 59.927 1.188 RESID 48 (E): CB 29.010 29.010 29.421 -0.410 RESID 49 (V): N 118.053 118.053 118.942 -0.889 RESID 49 (V): HA 3.690 3.690 3.792 -0.102 RESID 49 (V): C 177.001 177.001 178.100 -1.099 RESID 49 (V): CA 65.753 65.753 66.084 -0.331 RESID 49 (V): CB 31.809 31.809 31.158 0.651 RESID 50 (Q): N 119.121 119.121 118.814 0.307 RESID 50 (Q): HA 4.074 4.074 4.221 -0.147 RESID 50 (Q): C 179.480 179.480 178.955 0.525 RESID 50 (Q): CA 59.254 59.254 58.827 0.427 RESID 50 (Q): CB 29.657 29.657 28.129 1.528 RESID 51 (V): N 118.983 118.983 119.659 -0.676 RESID 51 (V): HA 3.644 3.644 3.972 -0.328 RESID 51 (V): C 176.652 176.652 178.022 -1.370 RESID 51 (V): CA 67.421 67.421 66.629 0.792 RESID 51 (V): CB 32.160 32.160 31.201 0.959 RESID 52 (K): N 120.962 120.962 121.260 -0.298 RESID 52 (K): HA 4.167 4.167 4.016 0.151 RESID 52 (K): C 179.592 179.592 179.129 0.463 RESID 52 (K): CA 59.948 59.948 59.898 0.050 RESID 52 (K): CB 33.291 33.291 32.408 0.883 RESID 53 (I): N 120.085 120.085 119.292 0.793 RESID 53 (I): HA 3.735 3.735 3.822 -0.087 RESID 53 (I): C 177.452 177.452 177.828 -0.376 RESID 53 (I): CA 64.226 64.226 65.115 -0.890 RESID 53 (I): CB 38.026 38.026 38.047 -0.021 RESID 54 (W): N 122.169 122.169 122.472 -0.303 RESID 54 (W): HA 3.987 3.987 4.127 -0.140 RESID 54 (W): C 179.143 179.143 178.000 1.143 RESID 54 (W): CA 63.592 63.592 62.129 1.463 RESID 54 (W): CB 28.940 28.940 29.634 -0.694 RESID 55 (F): N 118.530 118.530 117.840 0.690 RESID 55 (F): HA 3.654 3.654 4.272 -0.618 RESID 55 (F): C 177.833 177.833 178.084 -0.251 RESID 55 (F): CA 63.202 63.202 62.611 0.591 RESID 55 (F): CB 39.539 39.539 38.751 0.788 RESID 56 (Q): N 118.313 118.313 119.087 -0.774 RESID 56 (Q): HA 3.889 3.889 3.966 -0.077 RESID 56 (Q): C 179.052 179.052 178.446 0.606 RESID 56 (Q): CA 59.485 59.485 59.164 0.321 RESID 56 (Q): CB 28.569 28.569 28.087 0.482 RESID 57 (N): N 119.607 119.607 118.768 0.839 RESID 57 (N): HA 4.281 4.281 4.364 -0.083 RESID 57 (N): C 177.385 177.385 177.772 -0.387 RESID 57 (N): CA 55.392 55.392 56.450 -1.058 RESID 57 (N): CB 37.833 37.833 38.328 -0.495 RESID 58 (E): N 124.516 124.516 120.993 3.523 RESID 58 (E): HA 3.361 3.361 3.863 -0.502 RESID 58 (E): C 179.522 179.522 178.434 1.088 RESID 58 (E): CA 58.287 58.287 58.783 -0.496 RESID 58 (E): CB 27.532 27.532 29.037 -1.505 RESID 59 (R): N 118.692 118.692 120.432 -1.740 RESID 59 (R): HA 4.140 4.140 4.294 -0.154 RESID 59 (R): C 178.813 178.813 178.850 -0.037 RESID 59 (R): CA 60.913 60.913 59.689 1.224 RESID 59 (R): CB 31.691 31.691 30.397 1.294 RESID 60 (A): N 120.662 120.662 120.679 -0.017 RESID 60 (A): HA 4.083 4.083 4.163 -0.080 RESID 60 (A): C 179.753 179.753 179.134 0.619 RESID 60 (A): CA 54.800 54.800 55.143 -0.343 RESID 60 (A): CB 17.898 17.898 18.359 -0.461 RESID 61 (K): N 118.620 118.620 118.732 -0.112 RESID 61 (K): HA 3.841 3.841 4.013 -0.172 RESID 61 (K): C 177.994 177.994 179.147 -1.153 RESID 61 (K): CA 58.772 58.772 58.786 -0.014 RESID 61 (K): CB 32.495 32.495 32.096 0.399 RESID 62 (W): N 120.517 120.517 122.661 -2.144 RESID 62 (W): HA 4.327 4.327 4.324 0.003 RESID 62 (W): C 177.118 177.118 178.247 -1.129 RESID 62 (W): CA 59.336 59.336 61.381 -2.045 RESID 62 (W): CB 29.119 29.119 29.885 -0.766 RESID 63 (K): N 119.074 119.074 118.405 0.669 RESID 63 (K): HA 3.795 3.795 4.102 -0.307 RESID 63 (K): C 177.429 177.429 178.395 -0.966 RESID 63 (K): CA 58.089 58.089 59.384 -1.295 RESID 63 (K): CB 32.745 32.745 32.162 0.583 RESID 64 (R): N 118.825 118.825 117.612 1.213 RESID 64 (R): HA 4.084 4.084 4.110 -0.026 RESID 64 (R): C 177.231 177.231 178.480 -1.249 RESID 64 (R): CA 57.470 57.470 58.011 -0.541 RESID 64 (R): CB 30.278 30.278 30.098 0.180 RESID 65 (I): N 120.523 120.523 120.115 0.408 RESID 65 (I): HA 3.873 3.873 3.694 0.179 RESID 65 (I): C 177.198 177.198 177.434 -0.236 RESID 65 (I): CA 62.392 62.392 64.000 -1.608 RESID 65 (I): CB 38.398 38.398 37.429 0.968 RESID 66 (K): N 123.201 123.201 119.026 4.175 RESID 66 (K): HA 4.073 4.073 4.093 -0.020 RESID 66 (K): C 176.387 176.387 176.382 0.005 RESID 66 (K): CA 56.625 56.625 56.556 0.069 RESID 66 (K): CB 32.364 32.364 32.091 0.273 RESID 67 (A): N 123.500 123.500 118.938 4.562 RESID 67 (A): HA 4.202 4.202 4.057 0.145 RESID 67 (A): C 177.870 177.870 177.494 0.376 RESID 67 (A): CA 52.583 52.583 52.992 -0.409 RESID 67 (A): CB 19.086 19.086 17.526 1.560 RESID 68 (G): N 107.120 107.120 107.216 -0.096 RESID 68 (G): C 173.688 173.688 174.432 -0.744 RESID 68 (G): CA 45.348 45.348 44.893 0.455 RESID 69 (N): N 118.671 118.671 120.617 -1.946 RESID 69 (N): HA 4.683 4.683 4.592 0.091 RESID 69 (N): C 174.792 174.792 175.730 -0.938 RESID 69 (N): CA 53.009 53.009 53.690 -0.681 RESID 69 (N): CB 39.064 39.064 38.324 0.740 RESID 70 (V): N 119.480 119.480 121.018 -1.538 RESID 70 (V): HA 4.130 4.130 3.725 0.405 RESID 70 (V): C 175.126 175.126 175.179 -0.053 RESID 70 (V): CA 62.091 62.091 63.201 -1.110 RESID 70 (V): CB 32.863 32.863 30.132 2.731 N HA C CA CB H RESID 4 (G): 0.795 ----- -1.058 -0.500 ----- ----- RESID 5 (G): -2.738 ----- -0.997 -0.052 ----- ----- RESID 6 (K): -2.711 0.140 1.190 -0.835 0.136 ----- RESID 7 (S): -0.673 -0.254 1.394 0.223 -1.380 ----- RESID 8 (R): 0.694 -0.391 1.074 -0.189 -1.708 ----- RESID 9 (R): 0.342 -0.322 1.423 0.883 -2.912 ----- RESID 10 (R): 0.936 -0.213 -0.446 -0.431 0.424 ----- RESID 11 (R): -1.080 -0.323 0.149 1.020 -1.222 ----- RESID 12 (T): -1.082 -0.267 -1.517 -1.054 -0.171 ----- RESID 13 (A): -0.651 -0.134 0.353 -0.617 1.452 ----- RESID 14 (F): -6.633 -0.229 0.158 -0.270 -1.749 ----- RESID 15 (T): -2.264 -0.181 -0.569 -0.774 0.256 ----- RESID 16 (S): -0.215 -0.326 -0.030 0.190 -0.780 ----- RESID 17 (E): 1.157 -0.037 0.245 0.336 0.037 ----- RESID 18 (Q): 0.342 -0.352 -0.579 0.571 -1.034 ----- RESID 19 (L): -2.552 -0.326 -0.287 1.034 0.502 ----- RESID 20 (L): -1.938 -0.152 1.143 0.329 0.934 ----- RESID 21 (E): -0.678 0.043 -3.314 -0.798 0.676 ----- RESID 22 (L): 2.952 -0.442 ----- 0.489 -2.486 ----- RESID 23 (R): -0.765 -0.130 ----- 0.827 -0.250 ----- RESID 24 (K): 2.952 -0.176 ----- 0.790 0.222 ----- RESID 25 (E): -0.755 0.021 -0.532 -0.071 -0.531 ----- RESID 26 (F): 1.662 0.511 0.229 -0.838 0.239 ----- RESID 27 (H): -0.718 -0.588 ----- 2.482 -0.361 ----- RESID 28 (C): -4.774 ----- 1.873 -8.275 19.370 ----- RESID 29 (K): -1.242 -0.038 -4.367 0.077 2.392 ----- RESID 30 (K): -3.084 -0.253 -1.122 -1.925 0.127 ----- RESID 31 (Y): -0.152 -0.205 ----- 1.230 1.305 ----- RESID 32 (L): -1.110 0.405 0.641 -1.907 3.195 ----- RESID 33 (S): -0.079 -0.020 -1.101 -2.121 0.979 ----- RESID 34 (L): -1.386 -0.189 0.909 -0.172 -0.130 ----- RESID 35 (T): -0.765 -0.037 0.688 -1.168 0.289 ----- RESID 36 (E): 1.569 -0.156 0.137 -0.552 2.034 ----- RESID 37 (R): -0.582 -0.229 -1.004 0.768 0.598 ----- RESID 38 (S): -1.763 -0.076 0.194 0.422 -0.218 ----- RESID 39 (Q): 0.320 0.014 0.204 -0.027 -0.593 ----- RESID 40 (I): 5.591 -0.097 -0.514 2.906 1.725 ----- RESID 41 (A): -0.117 -0.500 0.335 1.299 -1.460 ----- RESID 42 (H): -6.216 0.033 -0.110 -1.306 -1.235 ----- RESID 43 (A): 0.091 -0.213 1.554 0.363 -0.244 ----- RESID 44 (L): -0.975 -0.261 -0.296 0.808 -0.458 ----- RESID 45 (K): -0.186 0.079 -0.659 0.301 -1.741 ----- RESID 46 (L): 0.664 0.272 0.396 -1.487 3.324 ----- RESID 47 (S): 0.596 0.097 0.115 -0.855 0.971 ----- RESID 48 (E): 0.749 -0.393 -0.257 1.188 -0.410 ----- RESID 49 (V): -0.889 -0.102 -1.099 -0.331 0.651 ----- RESID 50 (Q): 0.307 -0.147 0.525 0.427 1.528 ----- RESID 51 (V): -0.676 -0.328 -1.370 0.792 0.959 ----- RESID 52 (K): -0.298 0.151 0.463 0.050 0.883 ----- RESID 53 (I): 0.793 -0.087 -0.376 -0.890 -0.021 ----- RESID 54 (W): -0.303 -0.140 1.143 1.463 -0.694 ----- RESID 55 (F): 0.690 -0.618 -0.251 0.591 0.788 ----- RESID 56 (Q): -0.774 -0.077 0.606 0.321 0.482 ----- RESID 57 (N): 0.839 -0.083 -0.387 -1.058 -0.495 ----- RESID 58 (E): 3.523 -0.502 1.088 -0.496 -1.505 ----- RESID 59 (R): -1.740 -0.154 -0.037 1.224 1.294 ----- RESID 60 (A): -0.017 -0.080 0.619 -0.343 -0.461 ----- RESID 61 (K): -0.112 -0.172 -1.153 -0.014 0.399 ----- RESID 62 (W): -2.144 0.003 -1.129 -2.045 -0.766 ----- RESID 63 (K): 0.669 -0.307 -0.966 -1.295 0.583 ----- RESID 64 (R): 1.213 -0.026 -1.249 -0.541 0.180 ----- RESID 65 (I): 0.408 0.179 -0.236 -1.608 0.968 ----- RESID 66 (K): 4.175 -0.020 0.005 0.069 0.273 ----- RESID 67 (A): 4.562 0.145 0.376 -0.409 1.560 ----- RESID 68 (G): -0.096 ----- -0.744 0.455 ----- ----- RESID 69 (N): -1.946 0.091 -0.938 -0.681 0.740 ----- RESID 70 (V): -1.538 0.405 -0.053 -1.110 2.731 ----- DATA CS_STAT_INFO N RMS: 2.080 ppm Count: 67 Average Difference: 0.296 +/- 2.074 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 66 Average Difference: 0.108 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 63 Average Difference: 0.142 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 1.412 ppm Count: 68 Average Difference: 0.187 +/- 1.410 ppm DATA CS_STAT_INFO CB RMS: 2.702 ppm Count: 65 Average Difference: -0.453 +/- 2.684 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.365 4.365 4.341 0.024 RESID 3 (P): C 177.410 177.410 177.537 -0.127 RESID 3 (P): CA 63.261 63.261 63.786 -0.525 RESID 3 (P): CB 31.782 31.782 32.187 -0.405 RESID 4 (G): N 109.481 109.481 105.668 3.813 RESID 4 (G): C 173.688 173.688 174.575 -0.887 RESID 4 (G): CA 45.075 45.075 44.419 0.656 RESID 5 (G): N 108.665 108.665 108.352 0.313 RESID 5 (G): C 174.231 174.231 173.760 0.471 RESID 5 (G): CA 45.382 45.382 45.395 -0.013 RESID 6 (K): N 120.860 120.860 123.185 -2.325 RESID 6 (K): HA 4.256 4.256 4.246 0.010 RESID 6 (K): C 176.715 176.715 175.449 1.266 RESID 6 (K): CA 56.292 56.292 56.032 0.260 RESID 6 (K): CB 32.806 32.806 32.935 -0.129 RESID 7 (S): N 116.762 116.762 117.046 -0.284 RESID 7 (S): HA 4.344 4.344 4.338 0.006 RESID 7 (S): C 174.437 174.437 173.502 0.935 RESID 7 (S): CA 58.373 58.373 58.684 -0.310 RESID 7 (S): CB 63.557 63.557 63.113 0.444 RESID 8 (R): N 123.315 123.315 123.715 -0.400 RESID 8 (R): HA 4.263 4.263 4.559 -0.296 RESID 8 (R): C 176.017 176.017 175.353 0.664 RESID 8 (R): CA 55.951 55.951 55.721 0.230 RESID 8 (R): CB 30.533 30.533 31.729 -1.196 RESID 9 (R): N 122.423 122.423 123.626 -1.203 RESID 9 (R): HA 4.228 4.228 4.790 -0.562 RESID 9 (R): C 176.001 176.001 175.282 0.719 RESID 9 (R): CA 55.936 55.936 55.265 0.671 RESID 9 (R): CB 30.625 30.625 32.436 -1.811 RESID 10 (R): N 123.297 123.297 120.522 2.775 RESID 10 (R): HA 4.249 4.249 4.377 -0.128 RESID 10 (R): C 176.008 176.008 174.946 1.062 RESID 10 (R): CA 55.866 55.866 55.704 0.162 RESID 10 (R): CB 30.716 30.716 30.974 -0.258 RESID 11 (R): N 123.308 123.308 122.038 1.270 RESID 11 (R): HA 4.312 4.312 4.491 -0.179 RESID 11 (R): C 176.115 176.115 175.435 0.680 RESID 11 (R): CA 56.079 56.079 56.000 0.079 RESID 11 (R): CB 30.783 30.783 30.718 0.065 RESID 12 (T): N 116.294 116.294 114.335 1.959 RESID 12 (T): HA 4.193 4.193 4.357 -0.164 RESID 12 (T): C 173.498 173.498 175.683 -2.185 RESID 12 (T): CA 61.491 61.491 61.321 0.170 RESID 12 (T): CB 69.706 69.706 69.348 0.358 RESID 13 (A): N 127.117 127.117 124.846 2.271 RESID 13 (A): HA 4.221 4.221 4.431 -0.210 RESID 13 (A): C 176.874 176.874 176.493 0.381 RESID 13 (A): CA 52.023 52.023 51.960 0.063 RESID 13 (A): CB 19.632 19.632 17.699 1.933 RESID 14 (F): N 118.798 118.798 120.640 -1.842 RESID 14 (F): HA 4.892 4.892 4.822 0.070 RESID 14 (F): C 176.653 176.653 177.049 -0.396 RESID 14 (F): CA 56.134 56.134 55.583 0.551 RESID 14 (F): CB 40.512 40.512 39.848 0.664 RESID 15 (T): N 113.522 113.522 116.937 -3.415 RESID 15 (T): HA 4.426 4.426 4.600 -0.174 RESID 15 (T): C 175.371 175.371 175.745 -0.374 RESID 15 (T): CA 60.434 60.434 60.613 -0.179 RESID 15 (T): CB 70.826 70.826 70.358 0.468 RESID 16 (S): N 116.611 116.611 118.216 -1.605 RESID 16 (S): HA 3.862 3.862 4.109 -0.247 RESID 16 (S): C 176.742 176.742 176.399 0.343 RESID 16 (S): CA 62.165 62.165 61.923 0.242 RESID 16 (S): CB 61.908 61.908 62.496 -0.588 RESID 17 (E): N 120.901 120.901 119.541 1.360 RESID 17 (E): HA 3.943 3.943 4.131 -0.188 RESID 17 (E): C 178.802 178.802 178.127 0.675 RESID 17 (E): CA 60.081 60.081 58.875 1.206 RESID 17 (E): CB 29.106 29.106 28.907 0.200 RESID 18 (Q): N 118.523 118.523 116.383 2.140 RESID 18 (Q): HA 3.746 3.746 4.204 -0.458 RESID 18 (Q): C 177.493 177.493 176.989 0.504 RESID 18 (Q): CA 58.884 58.884 56.665 2.219 RESID 18 (Q): CB 28.058 28.058 29.242 -1.184 RESID 19 (L): N 117.349 117.349 120.717 -3.368 RESID 19 (L): HA 3.532 3.532 3.667 -0.136 RESID 19 (L): C 178.289 178.289 178.067 0.222 RESID 19 (L): CA 57.719 57.719 56.987 0.732 RESID 19 (L): CB 41.990 41.990 41.870 0.120 RESID 20 (L): N 118.800 118.800 120.371 -1.571 RESID 20 (L): HA 3.872 3.872 3.909 -0.037 RESID 20 (L): C 179.808 179.808 178.289 1.519 RESID 20 (L): CA 58.332 58.332 58.513 -0.181 RESID 20 (L): CB 42.004 42.004 41.562 0.442 RESID 21 (E): N 118.036 118.036 117.838 0.198 RESID 21 (E): HA 4.037 4.037 3.936 0.101 RESID 21 (E): C 175.996 175.996 179.161 -3.165 RESID 21 (E): CA 58.410 58.410 59.356 -0.946 RESID 21 (E): CB 29.813 29.813 28.693 1.120 RESID 22 (L): N 121.854 121.854 118.508 3.346 RESID 22 (L): HA 3.486 3.486 4.015 -0.529 RESID 22 (L): CA 58.255 58.255 57.930 0.325 RESID 22 (L): CB 38.435 38.435 41.421 -2.986 RESID 23 (R): N 116.956 116.956 117.402 -0.446 RESID 23 (R): HA 3.925 3.925 4.216 -0.291 RESID 23 (R): CA 60.148 60.148 58.571 1.577 RESID 23 (R): CB 30.011 30.011 30.192 -0.181 RESID 24 (K): N 121.392 121.392 120.975 0.417 RESID 24 (K): HA 3.981 3.981 4.025 -0.044 RESID 24 (K): CA 59.709 59.709 60.087 -0.378 RESID 24 (K): CB 32.442 32.442 32.138 0.304 RESID 25 (E): N 119.698 119.698 119.209 0.489 RESID 25 (E): HA 4.240 4.240 4.165 0.075 RESID 25 (E): C 178.495 178.495 178.690 -0.195 RESID 25 (E): CA 58.763 58.763 59.253 -0.490 RESID 25 (E): CB 28.715 28.715 29.585 -0.870 RESID 26 (F): N 121.062 121.062 118.868 2.194 RESID 26 (F): HA 4.631 4.631 4.264 0.367 RESID 26 (F): C 176.071 176.071 176.723 -0.652 RESID 26 (F): CA 59.830 59.830 60.964 -1.134 RESID 26 (F): CB 39.581 39.581 39.452 0.129 RESID 27 (H): N 115.944 115.944 116.239 -0.295 RESID 27 (H): HA 4.034 4.034 4.481 -0.447 RESID 27 (H): CA 58.231 58.231 56.813 1.418 RESID 27 (H): CB 29.096 29.096 30.065 -0.969 RESID 28 (C): N 113.854 113.854 116.731 -2.877 RESID 28 (C): C 175.913 175.913 173.794 2.119 RESID 28 (C): CA 51.047 51.047 59.333 -8.286 RESID 28 (C): CB 49.898 49.898 29.488 20.410 RESID 29 (K): N 121.350 121.350 120.176 1.174 RESID 29 (K): HA 4.264 4.264 4.131 0.133 RESID 29 (K): C 172.365 172.365 175.935 -3.570 RESID 29 (K): CA 56.072 56.072 57.069 -0.997 RESID 29 (K): CB 35.073 35.073 33.185 1.888 RESID 30 (K): N 117.744 117.744 115.131 2.613 RESID 30 (K): HA 3.716 3.716 4.206 -0.490 RESID 30 (K): C 174.932 174.932 174.800 0.132 RESID 30 (K): CA 55.928 55.928 56.258 -0.330 RESID 30 (K): CB 32.548 32.548 33.936 -1.388 RESID 31 (Y): N 113.437 113.437 117.099 -3.662 RESID 31 (Y): HA 4.500 4.500 4.877 -0.377 RESID 31 (Y): CA 56.394 56.394 56.407 -0.014 RESID 31 (Y): CB 41.161 41.161 39.240 1.921 RESID 32 (L): N 122.416 122.416 123.849 -1.433 RESID 32 (L): HA 4.621 4.621 4.467 0.154 RESID 32 (L): C 177.448 177.448 176.875 0.573 RESID 32 (L): CA 52.785 52.785 53.980 -1.194 RESID 32 (L): CB 44.699 44.699 42.237 2.462 RESID 33 (S): N 119.021 119.021 117.297 1.724 RESID 33 (S): HA 4.495 4.495 4.482 0.013 RESID 33 (S): C 174.599 174.599 176.218 -1.619 RESID 33 (S): CA 56.591 56.591 57.243 -0.652 RESID 33 (S): CB 64.944 64.944 64.642 0.302 RESID 34 (L): N 121.555 121.555 121.069 0.486 RESID 34 (L): HA 3.906 3.906 4.131 -0.225 RESID 34 (L): C 179.869 179.869 178.880 0.989 RESID 34 (L): CA 58.918 58.918 58.969 -0.051 RESID 34 (L): CB 41.385 41.385 41.092 0.293 RESID 35 (T): N 113.629 113.629 112.627 1.002 RESID 35 (T): HA 3.861 3.861 4.020 -0.159 RESID 35 (T): C 176.846 176.846 176.246 0.600 RESID 35 (T): CA 65.790 65.790 66.782 -0.992 RESID 35 (T): CB 68.421 68.421 68.336 0.085 RESID 36 (E): N 122.918 122.918 121.905 1.013 RESID 36 (E): HA 3.911 3.911 4.033 -0.122 RESID 36 (E): C 178.858 178.858 178.975 -0.117 RESID 36 (E): CA 58.847 58.847 59.332 -0.485 RESID 36 (E): CB 30.538 30.538 28.528 2.010 RESID 37 (R): N 119.042 119.042 118.867 0.175 RESID 37 (R): HA 3.684 3.684 3.842 -0.158 RESID 37 (R): C 177.748 177.748 178.896 -1.148 RESID 37 (R): CA 60.036 60.036 59.936 0.100 RESID 37 (R): CB 30.812 30.812 29.902 0.910 RESID 38 (S): N 113.447 113.447 112.959 0.488 RESID 38 (S): HA 4.004 4.004 4.223 -0.219 RESID 38 (S): C 176.517 176.517 176.501 0.016 RESID 38 (S): CA 61.804 61.804 61.601 0.203 RESID 38 (S): CB 62.810 62.810 62.770 0.041 RESID 39 (Q): N 121.739 121.739 121.643 0.096 RESID 39 (Q): HA 4.047 4.047 3.946 0.102 RESID 39 (Q): C 178.889 178.889 178.402 0.487 RESID 39 (Q): CA 59.090 59.090 59.352 -0.262 RESID 39 (Q): CB 28.315 28.315 28.761 -0.446 RESID 40 (I): N 121.471 121.471 118.066 3.405 RESID 40 (I): HA 3.837 3.837 3.841 -0.004 RESID 40 (I): C 176.844 176.844 178.216 -1.372 RESID 40 (I): CA 64.398 64.398 62.940 1.458 RESID 40 (I): CB 38.175 38.175 36.139 2.036 RESID 41 (A): N 121.897 121.897 123.032 -1.135 RESID 41 (A): HA 3.594 3.594 4.018 -0.424 RESID 41 (A): C 179.238 179.238 178.957 0.281 RESID 41 (A): CA 55.926 55.926 54.922 1.004 RESID 41 (A): CB 17.584 17.584 18.228 -0.644 RESID 42 (H): N 114.139 114.139 120.547 -6.408 RESID 42 (H): HA 4.323 4.323 4.184 0.139 RESID 42 (H): C 178.003 178.003 178.172 -0.169 RESID 42 (H): CA 58.745 58.745 59.852 -1.107 RESID 42 (H): CB 28.762 28.762 29.881 -1.119 RESID 43 (A): N 121.931 121.931 123.372 -1.441 RESID 43 (A): HA 3.992 3.992 4.157 -0.165 RESID 43 (A): C 179.235 179.235 178.411 0.824 RESID 43 (A): CA 54.911 54.911 54.859 0.052 RESID 43 (A): CB 18.403 18.403 18.430 -0.027 RESID 44 (L): N 114.067 114.067 115.061 -0.994 RESID 44 (L): HA 4.239 4.239 4.264 -0.025 RESID 44 (L): C 175.891 175.891 176.529 -0.638 RESID 44 (L): CA 54.236 54.236 53.986 0.250 RESID 44 (L): CB 42.580 42.580 41.830 0.750 RESID 45 (K): N 116.940 116.940 116.861 0.079 RESID 45 (K): HA 3.877 3.877 3.900 -0.023 RESID 45 (K): C 175.207 175.207 176.207 -1.000 RESID 45 (K): CA 57.254 57.254 57.422 -0.168 RESID 45 (K): CB 28.397 28.397 31.272 -2.875 RESID 46 (L): N 119.505 119.505 118.713 0.792 RESID 46 (L): HA 4.707 4.707 4.308 0.399 RESID 46 (L): C 175.958 175.958 176.221 -0.263 RESID 46 (L): CA 52.339 52.339 54.438 -2.099 RESID 46 (L): CB 47.312 47.312 43.227 4.085 RESID 47 (S): N 114.844 114.844 114.637 0.207 RESID 47 (S): HA 4.641 4.641 4.488 0.153 RESID 47 (S): C 175.899 175.899 175.773 0.126 RESID 47 (S): CA 56.675 56.675 58.160 -1.485 RESID 47 (S): CB 64.911 64.911 64.134 0.777 RESID 48 (E): N 122.920 122.920 123.241 -0.321 RESID 48 (E): HA 3.595 3.595 4.089 -0.494 RESID 48 (E): C 178.430 178.430 178.955 -0.525 RESID 48 (E): CA 61.115 61.115 59.861 1.254 RESID 48 (E): CB 29.010 29.010 29.462 -0.452 RESID 49 (V): N 118.053 118.053 119.012 -0.959 RESID 49 (V): HA 3.690 3.690 3.731 -0.041 RESID 49 (V): C 177.001 177.001 178.133 -1.132 RESID 49 (V): CA 65.753 65.753 65.879 -0.127 RESID 49 (V): CB 31.809 31.809 31.288 0.521 RESID 50 (Q): N 119.121 119.121 118.687 0.434 RESID 50 (Q): HA 4.074 4.074 4.188 -0.114 RESID 50 (Q): C 179.480 179.480 178.962 0.518 RESID 50 (Q): CA 59.254 59.254 59.111 0.143 RESID 50 (Q): CB 29.657 29.657 28.665 0.992 RESID 51 (V): N 118.983 118.983 120.143 -1.160 RESID 51 (V): HA 3.644 3.644 4.040 -0.396 RESID 51 (V): C 176.652 176.652 177.841 -1.189 RESID 51 (V): CA 67.421 67.421 67.192 0.229 RESID 51 (V): CB 32.160 32.160 31.634 0.525 RESID 52 (K): N 120.962 120.962 120.435 0.527 RESID 52 (K): HA 4.167 4.167 4.121 0.046 RESID 52 (K): C 179.592 179.592 179.244 0.348 RESID 52 (K): CA 59.948 59.948 59.756 0.192 RESID 52 (K): CB 33.291 33.291 32.067 1.224 RESID 53 (I): N 120.085 120.085 118.997 1.088 RESID 53 (I): HA 3.735 3.735 3.892 -0.157 RESID 53 (I): C 177.452 177.452 177.874 -0.422 RESID 53 (I): CA 64.226 64.226 64.532 -0.306 RESID 53 (I): CB 38.026 38.026 37.803 0.223 RESID 54 (W): N 122.169 122.169 122.629 -0.460 RESID 54 (W): HA 3.987 3.987 4.160 -0.173 RESID 54 (W): C 179.143 179.143 178.182 0.961 RESID 54 (W): CA 63.592 63.592 61.475 2.117 RESID 54 (W): CB 28.940 28.940 29.639 -0.699 RESID 55 (F): N 118.530 118.530 117.745 0.785 RESID 55 (F): HA 3.654 3.654 4.224 -0.570 RESID 55 (F): C 177.833 177.833 178.044 -0.211 RESID 55 (F): CA 63.202 63.202 63.343 -0.141 RESID 55 (F): CB 39.539 39.539 39.000 0.539 RESID 56 (Q): N 118.313 118.313 117.323 0.990 RESID 56 (Q): HA 3.889 3.889 4.035 -0.146 RESID 56 (Q): C 179.052 179.052 177.964 1.088 RESID 56 (Q): CA 59.485 59.485 59.158 0.327 RESID 56 (Q): CB 28.569 28.569 28.214 0.355 RESID 57 (N): N 119.607 119.607 118.574 1.033 RESID 57 (N): HA 4.281 4.281 4.516 -0.235 RESID 57 (N): C 177.385 177.385 177.421 -0.036 RESID 57 (N): CA 55.392 55.392 55.891 -0.499 RESID 57 (N): CB 37.833 37.833 38.366 -0.533 RESID 58 (E): N 124.516 124.516 121.480 3.036 RESID 58 (E): HA 3.361 3.361 3.886 -0.525 RESID 58 (E): C 179.522 179.522 178.293 1.229 RESID 58 (E): CA 58.287 58.287 58.917 -0.630 RESID 58 (E): CB 27.532 27.532 29.236 -1.704 RESID 59 (R): N 118.692 118.692 119.472 -0.780 RESID 59 (R): HA 4.140 4.140 4.510 -0.370 RESID 59 (R): C 178.813 178.813 178.559 0.254 RESID 59 (R): CA 60.913 60.913 59.608 1.305 RESID 59 (R): CB 31.691 31.691 29.954 1.737 RESID 60 (A): N 120.662 120.662 122.709 -2.047 RESID 60 (A): HA 4.083 4.083 4.126 -0.043 RESID 60 (A): C 179.753 179.753 179.328 0.425 RESID 60 (A): CA 54.800 54.800 55.089 -0.289 RESID 60 (A): CB 17.898 17.898 18.300 -0.403 RESID 61 (K): N 118.620 118.620 118.682 -0.062 RESID 61 (K): HA 3.841 3.841 3.984 -0.143 RESID 61 (K): C 177.994 177.994 178.465 -0.471 RESID 61 (K): CA 58.772 58.772 58.541 0.231 RESID 61 (K): CB 32.495 32.495 31.785 0.709 RESID 62 (W): N 120.517 120.517 120.661 -0.144 RESID 62 (W): HA 4.327 4.327 4.573 -0.246 RESID 62 (W): C 177.118 177.118 178.603 -1.485 RESID 62 (W): CA 59.336 59.336 59.710 -0.374 RESID 62 (W): CB 29.119 29.119 30.853 -1.734 RESID 63 (K): N 119.074 119.074 120.160 -1.086 RESID 63 (K): HA 3.795 3.795 4.125 -0.330 RESID 63 (K): C 177.429 177.429 179.344 -1.915 RESID 63 (K): CA 58.089 58.089 59.929 -1.840 RESID 63 (K): CB 32.745 32.745 32.414 0.331 RESID 64 (R): N 118.825 118.825 118.017 0.808 RESID 64 (R): HA 4.084 4.084 4.147 -0.063 RESID 64 (R): C 177.231 177.231 177.837 -0.606 RESID 64 (R): CA 57.470 57.470 58.645 -1.175 RESID 64 (R): CB 30.278 30.278 29.684 0.594 RESID 65 (I): N 120.523 120.523 118.691 1.832 RESID 65 (I): HA 3.873 3.873 3.840 0.033 RESID 65 (I): C 177.198 177.198 176.724 0.474 RESID 65 (I): CA 62.392 62.392 62.782 -0.390 RESID 65 (I): CB 38.398 38.398 37.717 0.681 RESID 66 (K): N 123.201 123.201 121.133 2.068 RESID 66 (K): HA 4.073 4.073 4.095 -0.022 RESID 66 (K): C 176.387 176.387 176.750 -0.363 RESID 66 (K): CA 56.625 56.625 56.693 -0.068 RESID 66 (K): CB 32.364 32.364 30.763 1.601 RESID 67 (A): N 123.500 123.500 127.011 -3.511 RESID 67 (A): HA 4.202 4.202 4.013 0.189 RESID 67 (A): C 177.870 177.870 178.282 -0.412 RESID 67 (A): CA 52.583 52.583 54.033 -1.450 RESID 67 (A): CB 19.086 19.086 19.150 -0.064 RESID 68 (G): N 107.120 107.120 106.775 0.345 RESID 68 (G): C 173.688 173.688 174.206 -0.518 RESID 68 (G): CA 45.348 45.348 45.344 0.004 RESID 69 (N): N 118.671 118.671 120.606 -1.935 RESID 69 (N): HA 4.683 4.683 4.741 -0.058 RESID 69 (N): C 174.792 174.792 175.648 -0.856 RESID 69 (N): CA 53.009 53.009 52.992 0.017 RESID 69 (N): CB 39.064 39.064 38.817 0.247 RESID 70 (V): N 119.480 119.480 120.527 -1.047 RESID 70 (V): HA 4.130 4.130 3.967 0.163 RESID 70 (V): C 175.126 175.126 176.081 -0.955 RESID 70 (V): CA 62.091 62.091 63.617 -1.526 RESID 70 (V): CB 32.863 32.863 32.580 0.283 N HA C CA CB H RESID 4 (G): 3.813 ----- -0.887 0.656 ----- ----- RESID 5 (G): 0.313 ----- 0.471 -0.013 ----- ----- RESID 6 (K): -2.325 0.010 1.266 0.260 -0.129 ----- RESID 7 (S): -0.284 0.006 0.935 -0.310 0.444 ----- RESID 8 (R): -0.400 -0.296 0.664 0.230 -1.196 ----- RESID 9 (R): -1.203 -0.562 0.719 0.671 -1.811 ----- RESID 10 (R): 2.775 -0.128 1.062 0.162 -0.258 ----- RESID 11 (R): 1.270 -0.179 0.680 0.079 0.065 ----- RESID 12 (T): 1.959 -0.164 -2.185 0.170 0.358 ----- RESID 13 (A): 2.271 -0.210 0.381 0.063 1.933 ----- RESID 14 (F): -1.842 0.070 -0.396 0.551 0.664 ----- RESID 15 (T): -3.415 -0.174 -0.374 -0.179 0.468 ----- RESID 16 (S): -1.605 -0.247 0.343 0.242 -0.588 ----- RESID 17 (E): 1.360 -0.188 0.675 1.206 0.200 ----- RESID 18 (Q): 2.140 -0.458 0.504 2.219 -1.184 ----- RESID 19 (L): -3.368 -0.136 0.222 0.732 0.120 ----- RESID 20 (L): -1.571 -0.037 1.519 -0.181 0.442 ----- RESID 21 (E): 0.198 0.101 -3.165 -0.946 1.120 ----- RESID 22 (L): 3.346 -0.529 ----- 0.325 -2.986 ----- RESID 23 (R): -0.446 -0.291 ----- 1.577 -0.181 ----- RESID 24 (K): 0.417 -0.044 ----- -0.378 0.304 ----- RESID 25 (E): 0.489 0.075 -0.195 -0.490 -0.870 ----- RESID 26 (F): 2.194 0.367 -0.652 -1.134 0.129 ----- RESID 27 (H): -0.295 -0.447 ----- 1.418 -0.969 ----- RESID 28 (C): -2.877 ----- 2.119 -8.286 20.410 ----- RESID 29 (K): 1.174 0.133 -3.570 -0.997 1.888 ----- RESID 30 (K): 2.613 -0.490 0.132 -0.330 -1.388 ----- RESID 31 (Y): -3.662 -0.377 ----- -0.014 1.921 ----- RESID 32 (L): -1.433 0.154 0.573 -1.194 2.462 ----- RESID 33 (S): 1.724 0.013 -1.619 -0.652 0.302 ----- RESID 34 (L): 0.486 -0.225 0.989 -0.051 0.293 ----- RESID 35 (T): 1.002 -0.159 0.600 -0.992 0.085 ----- RESID 36 (E): 1.013 -0.122 -0.117 -0.485 2.010 ----- RESID 37 (R): 0.175 -0.158 -1.148 0.100 0.910 ----- RESID 38 (S): 0.488 -0.219 0.016 0.203 0.041 ----- RESID 39 (Q): 0.096 0.102 0.487 -0.262 -0.446 ----- RESID 40 (I): 3.405 -0.004 -1.372 1.458 2.036 ----- RESID 41 (A): -1.135 -0.424 0.281 1.004 -0.644 ----- RESID 42 (H): -6.408 0.139 -0.169 -1.107 -1.119 ----- RESID 43 (A): -1.441 -0.165 0.824 0.052 -0.027 ----- RESID 44 (L): -0.994 -0.025 -0.638 0.250 0.750 ----- RESID 45 (K): 0.079 -0.023 -1.000 -0.168 -2.875 ----- RESID 46 (L): 0.792 0.399 -0.263 -2.099 4.085 ----- RESID 47 (S): 0.207 0.153 0.126 -1.485 0.777 ----- RESID 48 (E): -0.321 -0.494 -0.525 1.254 -0.452 ----- RESID 49 (V): -0.959 -0.041 -1.132 -0.127 0.521 ----- RESID 50 (Q): 0.434 -0.114 0.518 0.143 0.992 ----- RESID 51 (V): -1.160 -0.396 -1.189 0.229 0.525 ----- RESID 52 (K): 0.527 0.046 0.348 0.192 1.224 ----- RESID 53 (I): 1.088 -0.157 -0.422 -0.306 0.223 ----- RESID 54 (W): -0.460 -0.173 0.961 2.117 -0.699 ----- RESID 55 (F): 0.785 -0.570 -0.211 -0.141 0.539 ----- RESID 56 (Q): 0.990 -0.146 1.088 0.327 0.355 ----- RESID 57 (N): 1.033 -0.235 -0.036 -0.499 -0.533 ----- RESID 58 (E): 3.036 -0.525 1.229 -0.630 -1.704 ----- RESID 59 (R): -0.780 -0.370 0.254 1.305 1.737 ----- RESID 60 (A): -2.047 -0.043 0.425 -0.289 -0.403 ----- RESID 61 (K): -0.062 -0.143 -0.471 0.231 0.709 ----- RESID 62 (W): -0.144 -0.246 -1.485 -0.374 -1.734 ----- RESID 63 (K): -1.086 -0.330 -1.915 -1.840 0.331 ----- RESID 64 (R): 0.808 -0.063 -0.606 -1.175 0.594 ----- RESID 65 (I): 1.832 0.033 0.474 -0.390 0.681 ----- RESID 66 (K): 2.068 -0.022 -0.363 -0.068 1.601 ----- RESID 67 (A): -3.511 0.189 -0.412 -1.450 -0.064 ----- RESID 68 (G): 0.345 ----- -0.518 0.004 ----- ----- RESID 69 (N): -1.935 -0.058 -0.856 0.017 0.247 ----- RESID 70 (V): -1.047 0.163 -0.955 -1.526 0.283 ----- DATA CS_STAT_INFO N RMS: 1.883 ppm Count: 67 Average Difference: -0.008 +/- 1.897 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 66 Average Difference: 0.124 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 1.043 ppm Count: 63 Average Difference: 0.128 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.319 ppm Count: 68 Average Difference: 0.171 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 2.802 ppm Count: 65 Average Difference: -0.494 +/- 2.780 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.365 4.365 4.518 -0.153 RESID 3 (P): C 177.410 177.410 176.373 1.037 RESID 3 (P): CA 63.261 63.261 62.563 0.698 RESID 3 (P): CB 31.782 31.782 32.636 -0.854 RESID 4 (G): N 109.481 109.481 105.913 3.568 RESID 4 (G): C 173.688 173.688 174.909 -1.221 RESID 4 (G): CA 45.075 45.075 45.351 -0.276 RESID 5 (G): N 108.665 108.665 110.652 -1.987 RESID 5 (G): C 174.231 174.231 175.145 -0.914 RESID 5 (G): CA 45.382 45.382 45.211 0.171 RESID 6 (K): N 120.860 120.860 123.787 -2.927 RESID 6 (K): HA 4.256 4.256 4.392 -0.136 RESID 6 (K): C 176.715 176.715 175.621 1.094 RESID 6 (K): CA 56.292 56.292 56.433 -0.141 RESID 6 (K): CB 32.806 32.806 32.980 -0.174 RESID 7 (S): N 116.762 116.762 116.986 -0.224 RESID 7 (S): HA 4.344 4.344 4.589 -0.245 RESID 7 (S): C 174.437 174.437 173.268 1.169 RESID 7 (S): CA 58.373 58.373 59.353 -0.980 RESID 7 (S): CB 63.557 63.557 65.153 -1.596 RESID 8 (R): N 123.315 123.315 120.694 2.621 RESID 8 (R): HA 4.263 4.263 4.778 -0.515 RESID 8 (R): C 176.017 176.017 177.000 -0.983 RESID 8 (R): CA 55.951 55.951 55.734 0.217 RESID 8 (R): CB 30.533 30.533 30.253 0.280 RESID 9 (R): N 122.423 122.423 120.302 2.121 RESID 9 (R): HA 4.228 4.228 4.243 -0.015 RESID 9 (R): C 176.001 176.001 176.425 -0.424 RESID 9 (R): CA 55.936 55.936 57.678 -1.742 RESID 9 (R): CB 30.625 30.625 30.706 -0.080 RESID 10 (R): N 123.297 123.297 115.814 7.483 RESID 10 (R): HA 4.249 4.249 4.648 -0.399 RESID 10 (R): C 176.008 176.008 174.877 1.131 RESID 10 (R): CA 55.866 55.866 54.873 0.993 RESID 10 (R): CB 30.716 30.716 32.738 -2.022 RESID 11 (R): N 123.308 123.308 119.670 3.638 RESID 11 (R): HA 4.312 4.312 4.110 0.202 RESID 11 (R): C 176.115 176.115 175.984 0.131 RESID 11 (R): CA 56.079 56.079 56.863 -0.784 RESID 11 (R): CB 30.783 30.783 30.523 0.260 RESID 12 (T): N 116.294 116.294 114.242 2.052 RESID 12 (T): HA 4.193 4.193 4.560 -0.367 RESID 12 (T): C 173.498 173.498 174.295 -0.797 RESID 12 (T): CA 61.491 61.491 60.935 0.556 RESID 12 (T): CB 69.706 69.706 70.743 -1.037 RESID 13 (A): N 127.117 127.117 125.513 1.604 RESID 13 (A): HA 4.221 4.221 4.494 -0.273 RESID 13 (A): C 176.874 176.874 176.397 0.477 RESID 13 (A): CA 52.023 52.023 53.035 -1.012 RESID 13 (A): CB 19.632 19.632 18.449 1.183 RESID 14 (F): N 118.798 118.798 123.601 -4.803 RESID 14 (F): HA 4.892 4.892 5.261 -0.369 RESID 14 (F): C 176.653 176.653 176.634 0.019 RESID 14 (F): CA 56.134 56.134 56.145 -0.011 RESID 14 (F): CB 40.512 40.512 42.837 -2.325 RESID 15 (T): N 113.522 113.522 114.135 -0.613 RESID 15 (T): HA 4.426 4.426 4.832 -0.406 RESID 15 (T): C 175.371 175.371 175.508 -0.137 RESID 15 (T): CA 60.434 60.434 59.787 0.647 RESID 15 (T): CB 70.826 70.826 70.736 0.090 RESID 16 (S): N 116.611 116.611 118.541 -1.930 RESID 16 (S): HA 3.862 3.862 4.174 -0.312 RESID 16 (S): C 176.742 176.742 176.579 0.163 RESID 16 (S): CA 62.165 62.165 61.435 0.730 RESID 16 (S): CB 61.908 61.908 62.674 -0.766 RESID 17 (E): N 120.901 120.901 121.691 -0.790 RESID 17 (E): HA 3.943 3.943 3.954 -0.011 RESID 17 (E): C 178.802 178.802 178.996 -0.194 RESID 17 (E): CA 60.081 60.081 59.572 0.509 RESID 17 (E): CB 29.106 29.106 29.187 -0.081 RESID 18 (Q): N 118.523 118.523 118.269 0.254 RESID 18 (Q): HA 3.746 3.746 3.999 -0.253 RESID 18 (Q): C 177.493 177.493 178.459 -0.966 RESID 18 (Q): CA 58.884 58.884 58.600 0.284 RESID 18 (Q): CB 28.058 28.058 28.779 -0.721 RESID 19 (L): N 117.349 117.349 118.878 -1.529 RESID 19 (L): HA 3.532 3.532 3.548 -0.016 RESID 19 (L): C 178.289 178.289 178.373 -0.084 RESID 19 (L): CA 57.719 57.719 57.480 0.239 RESID 19 (L): CB 41.990 41.990 41.596 0.394 RESID 20 (L): N 118.800 118.800 119.727 -0.927 RESID 20 (L): HA 3.872 3.872 3.963 -0.091 RESID 20 (L): C 179.808 179.808 178.689 1.119 RESID 20 (L): CA 58.332 58.332 57.761 0.571 RESID 20 (L): CB 42.004 42.004 41.831 0.173 RESID 21 (E): N 118.036 118.036 118.667 -0.631 RESID 21 (E): HA 4.037 4.037 4.004 0.033 RESID 21 (E): C 175.996 175.996 179.362 -3.366 RESID 21 (E): CA 58.410 58.410 58.939 -0.529 RESID 21 (E): CB 29.813 29.813 28.952 0.861 RESID 22 (L): N 121.854 121.854 118.280 3.574 RESID 22 (L): HA 3.486 3.486 3.978 -0.492 RESID 22 (L): CA 58.255 58.255 56.835 1.420 RESID 22 (L): CB 38.435 38.435 40.927 -2.492 RESID 23 (R): N 116.956 116.956 117.067 -0.111 RESID 23 (R): HA 3.925 3.925 4.317 -0.392 RESID 23 (R): CA 60.148 60.148 58.349 1.799 RESID 23 (R): CB 30.011 30.011 30.417 -0.406 RESID 24 (K): N 121.392 121.392 121.400 -0.008 RESID 24 (K): HA 3.981 3.981 4.103 -0.122 RESID 24 (K): CA 59.709 59.709 59.846 -0.137 RESID 24 (K): CB 32.442 32.442 32.193 0.249 RESID 25 (E): N 119.698 119.698 116.978 2.720 RESID 25 (E): HA 4.240 4.240 4.319 -0.079 RESID 25 (E): C 178.495 178.495 177.355 1.140 RESID 25 (E): CA 58.763 58.763 57.988 0.775 RESID 25 (E): CB 28.715 28.715 29.317 -0.602 RESID 26 (F): N 121.062 121.062 119.893 1.169 RESID 26 (F): HA 4.631 4.631 4.390 0.241 RESID 26 (F): C 176.071 176.071 176.926 -0.855 RESID 26 (F): CA 59.830 59.830 59.687 0.143 RESID 26 (F): CB 39.581 39.581 39.547 0.034 RESID 27 (H): N 115.944 115.944 118.380 -2.436 RESID 27 (H): HA 4.034 4.034 4.369 -0.335 RESID 27 (H): CA 58.231 58.231 59.350 -1.119 RESID 27 (H): CB 29.096 29.096 30.518 -1.422 RESID 28 (C): N 113.854 113.854 116.529 -2.675 RESID 28 (C): C 175.913 175.913 173.430 2.483 RESID 28 (C): CA 51.047 51.047 57.986 -6.939 RESID 28 (C): CB 49.898 49.898 28.109 21.789 RESID 29 (K): N 121.350 121.350 123.280 -1.930 RESID 29 (K): HA 4.264 4.264 4.336 -0.072 RESID 29 (K): C 172.365 172.365 176.761 -4.396 RESID 29 (K): CA 56.072 56.072 56.220 -0.148 RESID 29 (K): CB 35.073 35.073 34.662 0.411 RESID 30 (K): N 117.744 117.744 123.283 -5.539 RESID 30 (K): HA 3.716 3.716 4.103 -0.387 RESID 30 (K): C 174.932 174.932 175.486 -0.554 RESID 30 (K): CA 55.928 55.928 57.758 -1.830 RESID 30 (K): CB 32.548 32.548 32.231 0.317 RESID 31 (Y): N 113.437 113.437 113.423 0.014 RESID 31 (Y): HA 4.500 4.500 4.609 -0.109 RESID 31 (Y): CA 56.394 56.394 55.942 0.452 RESID 31 (Y): CB 41.161 41.161 39.162 1.999 RESID 32 (L): N 122.416 122.416 123.050 -0.634 RESID 32 (L): HA 4.621 4.621 4.557 0.064 RESID 32 (L): C 177.448 177.448 177.437 0.011 RESID 32 (L): CA 52.785 52.785 54.281 -1.496 RESID 32 (L): CB 44.699 44.699 43.185 1.514 RESID 33 (S): N 119.021 119.021 118.287 0.734 RESID 33 (S): HA 4.495 4.495 4.609 -0.114 RESID 33 (S): C 174.599 174.599 175.970 -1.371 RESID 33 (S): CA 56.591 56.591 58.014 -1.423 RESID 33 (S): CB 64.944 64.944 64.191 0.753 RESID 34 (L): N 121.555 121.555 123.740 -2.185 RESID 34 (L): HA 3.906 3.906 4.197 -0.291 RESID 34 (L): C 179.869 179.869 179.503 0.366 RESID 34 (L): CA 58.918 58.918 58.478 0.440 RESID 34 (L): CB 41.385 41.385 40.910 0.475 RESID 35 (T): N 113.629 113.629 114.465 -0.836 RESID 35 (T): HA 3.861 3.861 4.078 -0.217 RESID 35 (T): C 176.846 176.846 176.293 0.553 RESID 35 (T): CA 65.790 65.790 66.013 -0.223 RESID 35 (T): CB 68.421 68.421 68.600 -0.180 RESID 36 (E): N 122.918 122.918 121.498 1.420 RESID 36 (E): HA 3.911 3.911 4.038 -0.127 RESID 36 (E): C 178.858 178.858 178.897 -0.039 RESID 36 (E): CA 58.847 58.847 59.547 -0.700 RESID 36 (E): CB 30.538 30.538 28.777 1.761 RESID 37 (R): N 119.042 119.042 117.762 1.280 RESID 37 (R): HA 3.684 3.684 3.911 -0.227 RESID 37 (R): C 177.748 177.748 178.697 -0.949 RESID 37 (R): CA 60.036 60.036 59.042 0.994 RESID 37 (R): CB 30.812 30.812 30.163 0.649 RESID 38 (S): N 113.447 113.447 114.813 -1.366 RESID 38 (S): HA 4.004 4.004 4.213 -0.209 RESID 38 (S): C 176.517 176.517 176.276 0.241 RESID 38 (S): CA 61.804 61.804 61.406 0.398 RESID 38 (S): CB 62.810 62.810 63.062 -0.252 RESID 39 (Q): N 121.739 121.739 121.251 0.488 RESID 39 (Q): HA 4.047 4.047 3.989 0.058 RESID 39 (Q): C 178.889 178.889 178.600 0.289 RESID 39 (Q): CA 59.090 59.090 59.328 -0.238 RESID 39 (Q): CB 28.315 28.315 28.752 -0.437 RESID 40 (I): N 121.471 121.471 118.260 3.211 RESID 40 (I): HA 3.837 3.837 3.904 -0.067 RESID 40 (I): C 176.844 176.844 177.561 -0.717 RESID 40 (I): CA 64.398 64.398 62.702 1.696 RESID 40 (I): CB 38.175 38.175 36.526 1.649 RESID 41 (A): N 121.897 121.897 122.301 -0.404 RESID 41 (A): HA 3.594 3.594 4.070 -0.476 RESID 41 (A): C 179.238 179.238 179.199 0.039 RESID 41 (A): CA 55.926 55.926 55.075 0.851 RESID 41 (A): CB 17.584 17.584 18.466 -0.882 RESID 42 (H): N 114.139 114.139 119.928 -5.789 RESID 42 (H): HA 4.323 4.323 4.221 0.102 RESID 42 (H): C 178.003 178.003 177.994 0.009 RESID 42 (H): CA 58.745 58.745 59.814 -1.069 RESID 42 (H): CB 28.762 28.762 29.842 -1.080 RESID 43 (A): N 121.931 121.931 121.815 0.116 RESID 43 (A): HA 3.992 3.992 4.183 -0.191 RESID 43 (A): C 179.235 179.235 177.753 1.482 RESID 43 (A): CA 54.911 54.911 54.573 0.338 RESID 43 (A): CB 18.403 18.403 18.752 -0.349 RESID 44 (L): N 114.067 114.067 115.040 -0.973 RESID 44 (L): HA 4.239 4.239 4.451 -0.212 RESID 44 (L): C 175.891 175.891 175.954 -0.063 RESID 44 (L): CA 54.236 54.236 53.875 0.361 RESID 44 (L): CB 42.580 42.580 42.843 -0.263 RESID 45 (K): N 116.940 116.940 117.973 -1.033 RESID 45 (K): HA 3.877 3.877 3.797 0.080 RESID 45 (K): C 175.207 175.207 175.763 -0.556 RESID 45 (K): CA 57.254 57.254 57.458 -0.204 RESID 45 (K): CB 28.397 28.397 31.198 -2.801 RESID 46 (L): N 119.505 119.505 118.728 0.777 RESID 46 (L): HA 4.707 4.707 4.365 0.342 RESID 46 (L): C 175.958 175.958 175.625 0.333 RESID 46 (L): CA 52.339 52.339 53.677 -1.338 RESID 46 (L): CB 47.312 47.312 44.094 3.218 RESID 47 (S): N 114.844 114.844 115.533 -0.689 RESID 47 (S): HA 4.641 4.641 4.525 0.116 RESID 47 (S): C 175.899 175.899 175.312 0.587 RESID 47 (S): CA 56.675 56.675 58.052 -1.377 RESID 47 (S): CB 64.911 64.911 63.998 0.913 RESID 48 (E): N 122.920 122.920 125.321 -2.401 RESID 48 (E): HA 3.595 3.595 4.098 -0.503 RESID 48 (E): C 178.430 178.430 178.686 -0.256 RESID 48 (E): CA 61.115 61.115 60.109 1.006 RESID 48 (E): CB 29.010 29.010 29.763 -0.753 RESID 49 (V): N 118.053 118.053 119.017 -0.964 RESID 49 (V): HA 3.690 3.690 3.743 -0.053 RESID 49 (V): C 177.001 177.001 178.340 -1.339 RESID 49 (V): CA 65.753 65.753 65.693 0.060 RESID 49 (V): CB 31.809 31.809 31.470 0.339 RESID 50 (Q): N 119.121 119.121 118.857 0.264 RESID 50 (Q): HA 4.074 4.074 4.220 -0.146 RESID 50 (Q): C 179.480 179.480 178.994 0.486 RESID 50 (Q): CA 59.254 59.254 59.064 0.190 RESID 50 (Q): CB 29.657 29.657 28.589 1.068 RESID 51 (V): N 118.983 118.983 120.350 -1.367 RESID 51 (V): HA 3.644 3.644 4.051 -0.407 RESID 51 (V): C 176.652 176.652 177.845 -1.193 RESID 51 (V): CA 67.421 67.421 67.370 0.051 RESID 51 (V): CB 32.160 32.160 31.454 0.706 RESID 52 (K): N 120.962 120.962 120.560 0.402 RESID 52 (K): HA 4.167 4.167 4.121 0.046 RESID 52 (K): C 179.592 179.592 179.360 0.232 RESID 52 (K): CA 59.948 59.948 59.684 0.264 RESID 52 (K): CB 33.291 33.291 32.061 1.230 RESID 53 (I): N 120.085 120.085 120.853 -0.768 RESID 53 (I): HA 3.735 3.735 3.972 -0.237 RESID 53 (I): C 177.452 177.452 177.931 -0.479 RESID 53 (I): CA 64.226 64.226 64.863 -0.637 RESID 53 (I): CB 38.026 38.026 38.166 -0.140 RESID 54 (W): N 122.169 122.169 122.031 0.138 RESID 54 (W): HA 3.987 3.987 4.040 -0.053 RESID 54 (W): C 179.143 179.143 178.243 0.900 RESID 54 (W): CA 63.592 63.592 61.895 1.697 RESID 54 (W): CB 28.940 28.940 29.499 -0.559 RESID 55 (F): N 118.530 118.530 117.875 0.655 RESID 55 (F): HA 3.654 3.654 4.232 -0.578 RESID 55 (F): C 177.833 177.833 177.991 -0.158 RESID 55 (F): CA 63.202 63.202 63.312 -0.110 RESID 55 (F): CB 39.539 39.539 38.866 0.673 RESID 56 (Q): N 118.313 118.313 117.709 0.604 RESID 56 (Q): HA 3.889 3.889 3.981 -0.092 RESID 56 (Q): C 179.052 179.052 178.495 0.557 RESID 56 (Q): CA 59.485 59.485 58.954 0.531 RESID 56 (Q): CB 28.569 28.569 28.048 0.521 RESID 57 (N): N 119.607 119.607 118.465 1.142 RESID 57 (N): HA 4.281 4.281 4.403 -0.122 RESID 57 (N): C 177.385 177.385 177.501 -0.116 RESID 57 (N): CA 55.392 55.392 56.035 -0.643 RESID 57 (N): CB 37.833 37.833 38.295 -0.462 RESID 58 (E): N 124.516 124.516 120.977 3.539 RESID 58 (E): HA 3.361 3.361 3.856 -0.495 RESID 58 (E): C 179.522 179.522 178.540 0.982 RESID 58 (E): CA 58.287 58.287 58.453 -0.166 RESID 58 (E): CB 27.532 27.532 29.109 -1.577 RESID 59 (R): N 118.692 118.692 119.528 -0.836 RESID 59 (R): HA 4.140 4.140 4.535 -0.395 RESID 59 (R): C 178.813 178.813 178.746 0.067 RESID 59 (R): CA 60.913 60.913 59.315 1.598 RESID 59 (R): CB 31.691 31.691 30.371 1.320 RESID 60 (A): N 120.662 120.662 122.165 -1.503 RESID 60 (A): HA 4.083 4.083 4.286 -0.203 RESID 60 (A): C 179.753 179.753 179.023 0.730 RESID 60 (A): CA 54.800 54.800 54.933 -0.133 RESID 60 (A): CB 17.898 17.898 18.425 -0.527 RESID 61 (K): N 118.620 118.620 119.122 -0.502 RESID 61 (K): HA 3.841 3.841 3.921 -0.080 RESID 61 (K): C 177.994 177.994 178.549 -0.555 RESID 61 (K): CA 58.772 58.772 58.917 -0.145 RESID 61 (K): CB 32.495 32.495 32.399 0.096 RESID 62 (W): N 120.517 120.517 119.990 0.527 RESID 62 (W): HA 4.327 4.327 4.382 -0.055 RESID 62 (W): C 177.118 177.118 178.503 -1.385 RESID 62 (W): CA 59.336 59.336 60.876 -1.540 RESID 62 (W): CB 29.119 29.119 30.028 -0.909 RESID 63 (K): N 119.074 119.074 119.977 -0.903 RESID 63 (K): HA 3.795 3.795 4.249 -0.454 RESID 63 (K): C 177.429 177.429 179.350 -1.921 RESID 63 (K): CA 58.089 58.089 59.102 -1.013 RESID 63 (K): CB 32.745 32.745 32.079 0.666 RESID 64 (R): N 118.825 118.825 119.655 -0.830 RESID 64 (R): HA 4.084 4.084 4.066 0.018 RESID 64 (R): C 177.231 177.231 177.764 -0.533 RESID 64 (R): CA 57.470 57.470 58.797 -1.327 RESID 64 (R): CB 30.278 30.278 29.669 0.609 RESID 65 (I): N 120.523 120.523 118.168 2.355 RESID 65 (I): HA 3.873 3.873 3.904 -0.031 RESID 65 (I): C 177.198 177.198 176.562 0.636 RESID 65 (I): CA 62.392 62.392 61.841 0.551 RESID 65 (I): CB 38.398 38.398 37.075 1.323 RESID 66 (K): N 123.201 123.201 121.288 1.913 RESID 66 (K): HA 4.073 4.073 4.228 -0.155 RESID 66 (K): C 176.387 176.387 176.396 -0.009 RESID 66 (K): CA 56.625 56.625 56.385 0.240 RESID 66 (K): CB 32.364 32.364 29.845 2.519 RESID 67 (A): N 123.500 123.500 124.448 -0.948 RESID 67 (A): HA 4.202 4.202 4.062 0.140 RESID 67 (A): C 177.870 177.870 178.697 -0.827 RESID 67 (A): CA 52.583 52.583 54.674 -2.091 RESID 67 (A): CB 19.086 19.086 18.968 0.118 RESID 68 (G): N 107.120 107.120 105.806 1.314 RESID 68 (G): C 173.688 173.688 174.163 -0.475 RESID 68 (G): CA 45.348 45.348 45.068 0.280 RESID 69 (N): N 118.671 118.671 120.444 -1.773 RESID 69 (N): HA 4.683 4.683 4.744 -0.061 RESID 69 (N): C 174.792 174.792 175.866 -1.074 RESID 69 (N): CA 53.009 53.009 53.292 -0.284 RESID 69 (N): CB 39.064 39.064 39.897 -0.833 RESID 70 (V): N 119.480 119.480 120.285 -0.805 RESID 70 (V): HA 4.130 4.130 3.837 0.293 RESID 70 (V): C 175.126 175.126 176.504 -1.378 RESID 70 (V): CA 62.091 62.091 64.048 -1.957 RESID 70 (V): CB 32.863 32.863 31.738 1.125 N HA C CA CB H RESID 4 (G): 3.568 ----- -1.221 -0.276 ----- ----- RESID 5 (G): -1.987 ----- -0.914 0.171 ----- ----- RESID 6 (K): -2.927 -0.136 1.094 -0.141 -0.174 ----- RESID 7 (S): -0.224 -0.245 1.169 -0.980 -1.596 ----- RESID 8 (R): 2.621 -0.515 -0.983 0.217 0.280 ----- RESID 9 (R): 2.121 -0.015 -0.424 -1.742 -0.080 ----- RESID 10 (R): 7.483 -0.399 1.131 0.993 -2.022 ----- RESID 11 (R): 3.638 0.202 0.131 -0.784 0.260 ----- RESID 12 (T): 2.052 -0.367 -0.797 0.556 -1.037 ----- RESID 13 (A): 1.604 -0.273 0.477 -1.012 1.183 ----- RESID 14 (F): -4.803 -0.369 0.019 -0.011 -2.325 ----- RESID 15 (T): -0.613 -0.406 -0.137 0.647 0.090 ----- RESID 16 (S): -1.930 -0.312 0.163 0.730 -0.766 ----- RESID 17 (E): -0.790 -0.011 -0.194 0.509 -0.081 ----- RESID 18 (Q): 0.254 -0.253 -0.966 0.284 -0.721 ----- RESID 19 (L): -1.529 -0.016 -0.084 0.239 0.394 ----- RESID 20 (L): -0.927 -0.091 1.119 0.571 0.173 ----- RESID 21 (E): -0.631 0.033 -3.366 -0.529 0.861 ----- RESID 22 (L): 3.574 -0.492 ----- 1.420 -2.492 ----- RESID 23 (R): -0.111 -0.392 ----- 1.799 -0.406 ----- RESID 24 (K): -0.008 -0.122 ----- -0.137 0.249 ----- RESID 25 (E): 2.720 -0.079 1.140 0.775 -0.602 ----- RESID 26 (F): 1.169 0.241 -0.855 0.143 0.034 ----- RESID 27 (H): -2.436 -0.335 ----- -1.119 -1.422 ----- RESID 28 (C): -2.675 ----- 2.483 -6.939 21.789 ----- RESID 29 (K): -1.930 -0.072 -4.396 -0.148 0.411 ----- RESID 30 (K): -5.539 -0.387 -0.554 -1.830 0.317 ----- RESID 31 (Y): 0.014 -0.109 ----- 0.452 1.999 ----- RESID 32 (L): -0.634 0.064 0.011 -1.496 1.514 ----- RESID 33 (S): 0.734 -0.114 -1.371 -1.423 0.753 ----- RESID 34 (L): -2.185 -0.291 0.366 0.440 0.475 ----- RESID 35 (T): -0.836 -0.217 0.553 -0.223 -0.180 ----- RESID 36 (E): 1.420 -0.127 -0.039 -0.700 1.761 ----- RESID 37 (R): 1.280 -0.227 -0.949 0.994 0.649 ----- RESID 38 (S): -1.366 -0.209 0.241 0.398 -0.252 ----- RESID 39 (Q): 0.488 0.058 0.289 -0.238 -0.437 ----- RESID 40 (I): 3.211 -0.067 -0.717 1.696 1.649 ----- RESID 41 (A): -0.404 -0.476 0.039 0.851 -0.882 ----- RESID 42 (H): -5.789 0.102 0.009 -1.069 -1.080 ----- RESID 43 (A): 0.116 -0.191 1.482 0.338 -0.349 ----- RESID 44 (L): -0.973 -0.212 -0.063 0.361 -0.263 ----- RESID 45 (K): -1.033 0.080 -0.556 -0.204 -2.801 ----- RESID 46 (L): 0.777 0.342 0.333 -1.338 3.218 ----- RESID 47 (S): -0.689 0.116 0.587 -1.377 0.913 ----- RESID 48 (E): -2.401 -0.503 -0.256 1.006 -0.753 ----- RESID 49 (V): -0.964 -0.053 -1.339 0.060 0.339 ----- RESID 50 (Q): 0.264 -0.146 0.486 0.190 1.068 ----- RESID 51 (V): -1.367 -0.407 -1.193 0.051 0.706 ----- RESID 52 (K): 0.402 0.046 0.232 0.264 1.230 ----- RESID 53 (I): -0.768 -0.237 -0.479 -0.637 -0.140 ----- RESID 54 (W): 0.138 -0.053 0.900 1.697 -0.559 ----- RESID 55 (F): 0.655 -0.578 -0.158 -0.110 0.673 ----- RESID 56 (Q): 0.604 -0.092 0.557 0.531 0.521 ----- RESID 57 (N): 1.142 -0.122 -0.116 -0.643 -0.462 ----- RESID 58 (E): 3.539 -0.495 0.982 -0.166 -1.577 ----- RESID 59 (R): -0.836 -0.395 0.067 1.598 1.320 ----- RESID 60 (A): -1.503 -0.203 0.730 -0.133 -0.527 ----- RESID 61 (K): -0.502 -0.080 -0.555 -0.145 0.096 ----- RESID 62 (W): 0.527 -0.055 -1.385 -1.540 -0.909 ----- RESID 63 (K): -0.903 -0.454 -1.921 -1.013 0.666 ----- RESID 64 (R): -0.830 0.018 -0.533 -1.327 0.609 ----- RESID 65 (I): 2.355 -0.031 0.636 0.551 1.323 ----- RESID 66 (K): 1.913 -0.155 -0.009 0.240 2.519 ----- RESID 67 (A): -0.948 0.140 -0.827 -2.091 0.118 ----- RESID 68 (G): 1.314 ----- -0.475 0.280 ----- ----- RESID 69 (N): -1.773 -0.061 -1.074 -0.284 -0.833 ----- RESID 70 (V): -0.805 0.293 -1.378 -1.957 1.125 ----- DATA CS_STAT_INFO N RMS: 2.175 ppm Count: 67 Average Difference: 0.073 +/- 2.191 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 66 Average Difference: 0.146 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 63 Average Difference: 0.188 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 68 Average Difference: 0.177 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 2.928 ppm Count: 65 Average Difference: -0.380 +/- 2.926 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.365 4.365 4.277 0.088 RESID 3 (P): C 177.410 177.410 176.162 1.248 RESID 3 (P): CA 63.261 63.261 63.265 -0.004 RESID 3 (P): CB 31.782 31.782 31.591 0.191 RESID 4 (G): N 109.481 109.481 112.586 -3.105 RESID 4 (G): C 173.688 173.688 173.899 -0.211 RESID 4 (G): CA 45.075 45.075 45.723 -0.648 RESID 5 (G): N 108.665 108.665 109.688 -1.023 RESID 5 (G): C 174.231 174.231 174.111 0.120 RESID 5 (G): CA 45.382 45.382 45.030 0.352 RESID 6 (K): N 120.860 120.860 120.941 -0.081 RESID 6 (K): HA 4.256 4.256 4.622 -0.366 RESID 6 (K): C 176.715 176.715 176.825 -0.110 RESID 6 (K): CA 56.292 56.292 55.437 0.855 RESID 6 (K): CB 32.806 32.806 34.191 -1.385 RESID 7 (S): N 116.762 116.762 116.588 0.174 RESID 7 (S): HA 4.344 4.344 4.534 -0.190 RESID 7 (S): C 174.437 174.437 174.481 -0.044 RESID 7 (S): CA 58.373 58.373 59.431 -1.058 RESID 7 (S): CB 63.557 63.557 63.745 -0.188 RESID 8 (R): N 123.315 123.315 117.823 5.492 RESID 8 (R): HA 4.263 4.263 4.092 0.171 RESID 8 (R): C 176.017 176.017 176.250 -0.233 RESID 8 (R): CA 55.951 55.951 57.403 -1.452 RESID 8 (R): CB 30.533 30.533 28.649 1.884 RESID 9 (R): N 122.423 122.423 119.548 2.875 RESID 9 (R): HA 4.228 4.228 4.373 -0.145 RESID 9 (R): C 176.001 176.001 176.521 -0.520 RESID 9 (R): CA 55.936 55.936 56.913 -0.977 RESID 9 (R): CB 30.625 30.625 31.703 -1.078 RESID 10 (R): N 123.297 123.297 121.575 1.722 RESID 10 (R): HA 4.249 4.249 4.529 -0.280 RESID 10 (R): C 176.008 176.008 174.634 1.374 RESID 10 (R): CA 55.866 55.866 55.669 0.197 RESID 10 (R): CB 30.716 30.716 29.956 0.760 RESID 11 (R): N 123.308 123.308 120.008 3.300 RESID 11 (R): HA 4.312 4.312 4.272 0.040 RESID 11 (R): C 176.115 176.115 175.370 0.745 RESID 11 (R): CA 56.079 56.079 56.032 0.047 RESID 11 (R): CB 30.783 30.783 32.345 -1.562 RESID 12 (T): N 116.294 116.294 116.053 0.241 RESID 12 (T): HA 4.193 4.193 4.490 -0.297 RESID 12 (T): C 173.498 173.498 176.200 -2.702 RESID 12 (T): CA 61.491 61.491 61.194 0.297 RESID 12 (T): CB 69.706 69.706 69.693 0.013 RESID 13 (A): N 127.117 127.117 124.589 2.528 RESID 13 (A): HA 4.221 4.221 4.413 -0.192 RESID 13 (A): C 176.874 176.874 176.515 0.359 RESID 13 (A): CA 52.023 52.023 52.022 0.001 RESID 13 (A): CB 19.632 19.632 17.625 2.007 RESID 14 (F): N 118.798 118.798 121.462 -2.664 RESID 14 (F): HA 4.892 4.892 4.865 0.027 RESID 14 (F): C 176.653 176.653 176.438 0.215 RESID 14 (F): CA 56.134 56.134 55.676 0.458 RESID 14 (F): CB 40.512 40.512 38.940 1.572 RESID 15 (T): N 113.522 113.522 115.831 -2.309 RESID 15 (T): HA 4.426 4.426 4.377 0.050 RESID 15 (T): C 175.371 175.371 176.015 -0.644 RESID 15 (T): CA 60.434 60.434 61.607 -1.173 RESID 15 (T): CB 70.826 70.826 69.929 0.897 RESID 16 (S): N 116.611 116.611 116.620 -0.009 RESID 16 (S): HA 3.862 3.862 4.039 -0.177 RESID 16 (S): C 176.742 176.742 176.598 0.144 RESID 16 (S): CA 62.165 62.165 61.763 0.402 RESID 16 (S): CB 61.908 61.908 62.763 -0.855 RESID 17 (E): N 120.901 120.901 120.639 0.262 RESID 17 (E): HA 3.943 3.943 3.899 0.044 RESID 17 (E): C 178.802 178.802 178.565 0.237 RESID 17 (E): CA 60.081 60.081 59.321 0.760 RESID 17 (E): CB 29.106 29.106 29.208 -0.102 RESID 18 (Q): N 118.523 118.523 117.744 0.779 RESID 18 (Q): HA 3.746 3.746 3.871 -0.125 RESID 18 (Q): C 177.493 177.493 178.306 -0.813 RESID 18 (Q): CA 58.884 58.884 58.165 0.719 RESID 18 (Q): CB 28.058 28.058 28.482 -0.424 RESID 19 (L): N 117.349 117.349 118.491 -1.142 RESID 19 (L): HA 3.532 3.532 3.791 -0.259 RESID 19 (L): C 178.289 178.289 178.207 0.082 RESID 19 (L): CA 57.719 57.719 56.108 1.611 RESID 19 (L): CB 41.990 41.990 41.739 0.251 RESID 20 (L): N 118.800 118.800 120.865 -2.065 RESID 20 (L): HA 3.872 3.872 4.047 -0.175 RESID 20 (L): C 179.808 179.808 178.918 0.890 RESID 20 (L): CA 58.332 58.332 57.818 0.514 RESID 20 (L): CB 42.004 42.004 41.310 0.694 RESID 21 (E): N 118.036 118.036 117.978 0.058 RESID 21 (E): HA 4.037 4.037 4.021 0.016 RESID 21 (E): C 175.996 175.996 179.293 -3.297 RESID 21 (E): CA 58.410 58.410 59.088 -0.678 RESID 21 (E): CB 29.813 29.813 29.046 0.767 RESID 22 (L): N 121.854 121.854 118.722 3.132 RESID 22 (L): HA 3.486 3.486 3.914 -0.428 RESID 22 (L): CA 58.255 58.255 57.876 0.379 RESID 22 (L): CB 38.435 38.435 41.211 -2.776 RESID 23 (R): N 116.956 116.956 115.845 1.111 RESID 23 (R): HA 3.925 3.925 4.072 -0.147 RESID 23 (R): CA 60.148 60.148 57.733 2.415 RESID 23 (R): CB 30.011 30.011 29.962 0.049 RESID 24 (K): N 121.392 121.392 120.153 1.239 RESID 24 (K): HA 3.981 3.981 4.210 -0.229 RESID 24 (K): CA 59.709 59.709 58.364 1.345 RESID 24 (K): CB 32.442 32.442 32.339 0.103 RESID 25 (E): N 119.698 119.698 120.707 -1.009 RESID 25 (E): HA 4.240 4.240 4.146 0.094 RESID 25 (E): C 178.495 178.495 179.027 -0.532 RESID 25 (E): CA 58.763 58.763 59.786 -1.023 RESID 25 (E): CB 28.715 28.715 29.725 -1.010 RESID 26 (F): N 121.062 121.062 118.697 2.365 RESID 26 (F): HA 4.631 4.631 4.334 0.297 RESID 26 (F): C 176.071 176.071 176.010 0.061 RESID 26 (F): CA 59.830 59.830 60.371 -0.541 RESID 26 (F): CB 39.581 39.581 39.180 0.401 RESID 27 (H): N 115.944 115.944 114.296 1.648 RESID 27 (H): HA 4.034 4.034 4.339 -0.305 RESID 27 (H): CA 58.231 58.231 56.477 1.754 RESID 27 (H): CB 29.096 29.096 30.524 -1.428 RESID 28 (C): N 113.854 113.854 114.788 -0.934 RESID 28 (C): C 175.913 175.913 174.923 0.990 RESID 28 (C): CA 51.047 51.047 58.353 -7.306 RESID 28 (C): CB 49.898 49.898 30.480 19.418 RESID 29 (K): N 121.350 121.350 121.119 0.231 RESID 29 (K): HA 4.264 4.264 4.457 -0.193 RESID 29 (K): C 172.365 172.365 176.106 -3.741 RESID 29 (K): CA 56.072 56.072 54.624 1.448 RESID 29 (K): CB 35.073 35.073 35.570 -0.497 RESID 30 (K): N 117.744 117.744 119.635 -1.891 RESID 30 (K): HA 3.716 3.716 4.110 -0.394 RESID 30 (K): C 174.932 174.932 176.207 -1.275 RESID 30 (K): CA 55.928 55.928 57.755 -1.827 RESID 30 (K): CB 32.548 32.548 32.454 0.094 RESID 31 (Y): N 113.437 113.437 116.616 -3.179 RESID 31 (Y): HA 4.500 4.500 4.787 -0.287 RESID 31 (Y): CA 56.394 56.394 56.506 -0.112 RESID 31 (Y): CB 41.161 41.161 39.600 1.561 RESID 32 (L): N 122.416 122.416 119.244 3.172 RESID 32 (L): HA 4.621 4.621 4.777 -0.156 RESID 32 (L): C 177.448 177.448 175.973 1.475 RESID 32 (L): CA 52.785 52.785 53.396 -0.611 RESID 32 (L): CB 44.699 44.699 43.618 1.081 RESID 33 (S): N 119.021 119.021 114.997 4.024 RESID 33 (S): HA 4.495 4.495 4.709 -0.214 RESID 33 (S): C 174.599 174.599 175.344 -0.745 RESID 33 (S): CA 56.591 56.591 57.273 -0.682 RESID 33 (S): CB 64.944 64.944 66.363 -1.419 RESID 34 (L): N 121.555 121.555 123.897 -2.342 RESID 34 (L): HA 3.906 3.906 4.105 -0.199 RESID 34 (L): C 179.869 179.869 179.047 0.822 RESID 34 (L): CA 58.918 58.918 58.887 0.031 RESID 34 (L): CB 41.385 41.385 40.551 0.834 RESID 35 (T): N 113.629 113.629 112.849 0.780 RESID 35 (T): HA 3.861 3.861 4.071 -0.210 RESID 35 (T): C 176.846 176.846 176.631 0.215 RESID 35 (T): CA 65.790 65.790 66.290 -0.500 RESID 35 (T): CB 68.421 68.421 68.280 0.141 RESID 36 (E): N 122.918 122.918 120.753 2.165 RESID 36 (E): HA 3.911 3.911 4.055 -0.144 RESID 36 (E): C 178.858 178.858 178.937 -0.079 RESID 36 (E): CA 58.847 58.847 58.946 -0.099 RESID 36 (E): CB 30.538 30.538 28.896 1.642 RESID 37 (R): N 119.042 119.042 120.166 -1.124 RESID 37 (R): HA 3.684 3.684 3.925 -0.241 RESID 37 (R): C 177.748 177.748 178.666 -0.918 RESID 37 (R): CA 60.036 60.036 59.471 0.565 RESID 37 (R): CB 30.812 30.812 29.933 0.878 RESID 38 (S): N 113.447 113.447 114.490 -1.043 RESID 38 (S): HA 4.004 4.004 4.100 -0.096 RESID 38 (S): C 176.517 176.517 176.938 -0.421 RESID 38 (S): CA 61.804 61.804 61.419 0.385 RESID 38 (S): CB 62.810 62.810 62.941 -0.131 RESID 39 (Q): N 121.739 121.739 120.761 0.978 RESID 39 (Q): HA 4.047 4.047 4.131 -0.084 RESID 39 (Q): C 178.889 178.889 178.368 0.521 RESID 39 (Q): CA 59.090 59.090 58.855 0.235 RESID 39 (Q): CB 28.315 28.315 29.038 -0.723 RESID 40 (I): N 121.471 121.471 120.071 1.400 RESID 40 (I): HA 3.837 3.837 3.800 0.037 RESID 40 (I): C 176.844 176.844 177.861 -1.017 RESID 40 (I): CA 64.398 64.398 64.455 -0.057 RESID 40 (I): CB 38.175 38.175 37.675 0.500 RESID 41 (A): N 121.897 121.897 122.399 -0.502 RESID 41 (A): HA 3.594 3.594 4.039 -0.445 RESID 41 (A): C 179.238 179.238 178.524 0.714 RESID 41 (A): CA 55.926 55.926 55.089 0.837 RESID 41 (A): CB 17.584 17.584 18.103 -0.519 RESID 42 (H): N 114.139 114.139 120.275 -6.136 RESID 42 (H): HA 4.323 4.323 4.230 0.093 RESID 42 (H): C 178.003 178.003 177.871 0.132 RESID 42 (H): CA 58.745 58.745 59.938 -1.193 RESID 42 (H): CB 28.762 28.762 29.778 -1.016 RESID 43 (A): N 121.931 121.931 122.013 -0.082 RESID 43 (A): HA 3.992 3.992 4.270 -0.278 RESID 43 (A): C 179.235 179.235 178.251 0.984 RESID 43 (A): CA 54.911 54.911 54.761 0.150 RESID 43 (A): CB 18.403 18.403 18.758 -0.355 RESID 44 (L): N 114.067 114.067 115.871 -1.804 RESID 44 (L): HA 4.239 4.239 4.420 -0.181 RESID 44 (L): C 175.891 175.891 176.038 -0.147 RESID 44 (L): CA 54.236 54.236 53.947 0.289 RESID 44 (L): CB 42.580 42.580 42.398 0.182 RESID 45 (K): N 116.940 116.940 117.405 -0.465 RESID 45 (K): HA 3.877 3.877 3.859 0.018 RESID 45 (K): C 175.207 175.207 175.667 -0.460 RESID 45 (K): CA 57.254 57.254 57.178 0.076 RESID 45 (K): CB 28.397 28.397 30.097 -1.700 RESID 46 (L): N 119.505 119.505 118.810 0.695 RESID 46 (L): HA 4.707 4.707 4.390 0.317 RESID 46 (L): C 175.958 175.958 176.154 -0.196 RESID 46 (L): CA 52.339 52.339 54.423 -2.084 RESID 46 (L): CB 47.312 47.312 43.160 4.152 RESID 47 (S): N 114.844 114.844 115.243 -0.399 RESID 47 (S): HA 4.641 4.641 4.659 -0.018 RESID 47 (S): C 175.899 175.899 175.489 0.410 RESID 47 (S): CA 56.675 56.675 57.018 -0.343 RESID 47 (S): CB 64.911 64.911 64.398 0.513 RESID 48 (E): N 122.920 122.920 122.797 0.123 RESID 48 (E): HA 3.595 3.595 4.025 -0.430 RESID 48 (E): C 178.430 178.430 178.648 -0.218 RESID 48 (E): CA 61.115 61.115 60.004 1.111 RESID 48 (E): CB 29.010 29.010 29.423 -0.413 RESID 49 (V): N 118.053 118.053 119.950 -1.897 RESID 49 (V): HA 3.690 3.690 3.768 -0.078 RESID 49 (V): C 177.001 177.001 178.154 -1.153 RESID 49 (V): CA 65.753 65.753 66.378 -0.625 RESID 49 (V): CB 31.809 31.809 31.342 0.467 RESID 50 (Q): N 119.121 119.121 118.329 0.792 RESID 50 (Q): HA 4.074 4.074 4.181 -0.107 RESID 50 (Q): C 179.480 179.480 179.187 0.293 RESID 50 (Q): CA 59.254 59.254 58.599 0.655 RESID 50 (Q): CB 29.657 29.657 28.097 1.560 RESID 51 (V): N 118.983 118.983 119.773 -0.790 RESID 51 (V): HA 3.644 3.644 4.014 -0.370 RESID 51 (V): C 176.652 176.652 177.828 -1.176 RESID 51 (V): CA 67.421 67.421 66.901 0.520 RESID 51 (V): CB 32.160 32.160 31.300 0.860 RESID 52 (K): N 120.962 120.962 120.811 0.151 RESID 52 (K): HA 4.167 4.167 4.179 -0.012 RESID 52 (K): C 179.592 179.592 179.390 0.202 RESID 52 (K): CA 59.948 59.948 59.654 0.295 RESID 52 (K): CB 33.291 33.291 32.109 1.182 RESID 53 (I): N 120.085 120.085 118.986 1.099 RESID 53 (I): HA 3.735 3.735 3.881 -0.146 RESID 53 (I): C 177.452 177.452 177.739 -0.287 RESID 53 (I): CA 64.226 64.226 64.444 -0.218 RESID 53 (I): CB 38.026 38.026 37.784 0.242 RESID 54 (W): N 122.169 122.169 122.048 0.121 RESID 54 (W): HA 3.987 3.987 4.057 -0.070 RESID 54 (W): C 179.143 179.143 178.215 0.928 RESID 54 (W): CA 63.592 63.592 61.948 1.644 RESID 54 (W): CB 28.940 28.940 29.690 -0.750 RESID 55 (F): N 118.530 118.530 117.067 1.463 RESID 55 (F): HA 3.654 3.654 4.530 -0.876 RESID 55 (F): C 177.833 177.833 178.405 -0.572 RESID 55 (F): CA 63.202 63.202 61.563 1.639 RESID 55 (F): CB 39.539 39.539 39.175 0.364 RESID 56 (Q): N 118.313 118.313 118.384 -0.071 RESID 56 (Q): HA 3.889 3.889 4.130 -0.241 RESID 56 (Q): C 179.052 179.052 178.220 0.832 RESID 56 (Q): CA 59.485 59.485 58.732 0.753 RESID 56 (Q): CB 28.569 28.569 28.175 0.394 RESID 57 (N): N 119.607 119.607 119.021 0.586 RESID 57 (N): HA 4.281 4.281 4.479 -0.198 RESID 57 (N): C 177.385 177.385 177.193 0.192 RESID 57 (N): CA 55.392 55.392 56.060 -0.668 RESID 57 (N): CB 37.833 37.833 38.763 -0.930 RESID 58 (E): N 124.516 124.516 120.608 3.908 RESID 58 (E): HA 3.361 3.361 3.709 -0.348 RESID 58 (E): C 179.522 179.522 178.116 1.406 RESID 58 (E): CA 58.287 58.287 58.996 -0.709 RESID 58 (E): CB 27.532 27.532 28.790 -1.258 RESID 59 (R): N 118.692 118.692 120.671 -1.979 RESID 59 (R): HA 4.140 4.140 4.405 -0.265 RESID 59 (R): C 178.813 178.813 178.466 0.347 RESID 59 (R): CA 60.913 60.913 59.186 1.727 RESID 59 (R): CB 31.691 31.691 29.925 1.766 RESID 60 (A): N 120.662 120.662 120.931 -0.269 RESID 60 (A): HA 4.083 4.083 4.163 -0.080 RESID 60 (A): C 179.753 179.753 179.169 0.584 RESID 60 (A): CA 54.800 54.800 55.211 -0.411 RESID 60 (A): CB 17.898 17.898 18.264 -0.366 RESID 61 (K): N 118.620 118.620 118.651 -0.031 RESID 61 (K): HA 3.841 3.841 3.995 -0.154 RESID 61 (K): C 177.994 177.994 178.470 -0.476 RESID 61 (K): CA 58.772 58.772 58.731 0.041 RESID 61 (K): CB 32.495 32.495 32.304 0.191 RESID 62 (W): N 120.517 120.517 120.135 0.382 RESID 62 (W): HA 4.327 4.327 4.524 -0.197 RESID 62 (W): C 177.118 177.118 178.483 -1.365 RESID 62 (W): CA 59.336 59.336 59.920 -0.584 RESID 62 (W): CB 29.119 29.119 30.591 -1.472 RESID 63 (K): N 119.074 119.074 119.284 -0.210 RESID 63 (K): HA 3.795 3.795 4.201 -0.406 RESID 63 (K): C 177.429 177.429 179.472 -2.043 RESID 63 (K): CA 58.089 58.089 59.632 -1.543 RESID 63 (K): CB 32.745 32.745 32.105 0.640 RESID 64 (R): N 118.825 118.825 118.680 0.145 RESID 64 (R): HA 4.084 4.084 4.202 -0.118 RESID 64 (R): C 177.231 177.231 178.410 -1.179 RESID 64 (R): CA 57.470 57.470 58.295 -0.825 RESID 64 (R): CB 30.278 30.278 30.309 -0.031 RESID 65 (I): N 120.523 120.523 119.070 1.453 RESID 65 (I): HA 3.873 3.873 3.827 0.046 RESID 65 (I): C 177.198 177.198 176.779 0.419 RESID 65 (I): CA 62.392 62.392 62.055 0.337 RESID 65 (I): CB 38.398 38.398 36.491 1.907 RESID 66 (K): N 123.201 123.201 121.124 2.077 RESID 66 (K): HA 4.073 4.073 4.075 -0.002 RESID 66 (K): C 176.387 176.387 176.899 -0.512 RESID 66 (K): CA 56.625 56.625 58.868 -2.243 RESID 66 (K): CB 32.364 32.364 32.011 0.353 RESID 67 (A): N 123.500 123.500 118.985 4.515 RESID 67 (A): HA 4.202 4.202 4.586 -0.384 RESID 67 (A): C 177.870 177.870 178.889 -1.019 RESID 67 (A): CA 52.583 52.583 52.155 0.428 RESID 67 (A): CB 19.086 19.086 20.039 -0.953 RESID 68 (G): N 107.120 107.120 107.544 -0.424 RESID 68 (G): C 173.688 173.688 173.680 0.008 RESID 68 (G): CA 45.348 45.348 45.360 -0.012 RESID 69 (N): N 118.671 118.671 117.499 1.172 RESID 69 (N): HA 4.683 4.683 4.729 -0.046 RESID 69 (N): C 174.792 174.792 175.702 -0.910 RESID 69 (N): CA 53.009 53.009 53.462 -0.453 RESID 69 (N): CB 39.064 39.064 40.112 -1.048 RESID 70 (V): N 119.480 119.480 120.344 -0.864 RESID 70 (V): HA 4.130 4.130 4.200 -0.070 RESID 70 (V): C 175.126 175.126 175.674 -0.548 RESID 70 (V): CA 62.091 62.091 63.964 -1.873 RESID 70 (V): CB 32.863 32.863 31.478 1.385 N HA C CA CB H RESID 4 (G): -3.105 ----- -0.211 -0.648 ----- ----- RESID 5 (G): -1.023 ----- 0.120 0.352 ----- ----- RESID 6 (K): -0.081 -0.366 -0.110 0.855 -1.385 ----- RESID 7 (S): 0.174 -0.190 -0.044 -1.058 -0.188 ----- RESID 8 (R): 5.492 0.171 -0.233 -1.452 1.884 ----- RESID 9 (R): 2.875 -0.145 -0.520 -0.977 -1.078 ----- RESID 10 (R): 1.722 -0.280 1.374 0.197 0.760 ----- RESID 11 (R): 3.300 0.040 0.745 0.047 -1.562 ----- RESID 12 (T): 0.241 -0.297 -2.702 0.297 0.013 ----- RESID 13 (A): 2.528 -0.192 0.359 0.001 2.007 ----- RESID 14 (F): -2.664 0.027 0.215 0.458 1.572 ----- RESID 15 (T): -2.309 0.050 -0.644 -1.173 0.897 ----- RESID 16 (S): -0.009 -0.177 0.144 0.402 -0.855 ----- RESID 17 (E): 0.262 0.044 0.237 0.760 -0.102 ----- RESID 18 (Q): 0.779 -0.125 -0.813 0.719 -0.424 ----- RESID 19 (L): -1.142 -0.259 0.082 1.611 0.251 ----- RESID 20 (L): -2.065 -0.175 0.890 0.514 0.694 ----- RESID 21 (E): 0.058 0.016 -3.297 -0.678 0.767 ----- RESID 22 (L): 3.132 -0.428 ----- 0.379 -2.776 ----- RESID 23 (R): 1.111 -0.147 ----- 2.415 0.049 ----- RESID 24 (K): 1.239 -0.229 ----- 1.345 0.103 ----- RESID 25 (E): -1.009 0.094 -0.532 -1.023 -1.010 ----- RESID 26 (F): 2.365 0.297 0.061 -0.541 0.401 ----- RESID 27 (H): 1.648 -0.305 ----- 1.754 -1.428 ----- RESID 28 (C): -0.934 ----- 0.990 -7.306 19.418 ----- RESID 29 (K): 0.231 -0.193 -3.741 1.448 -0.497 ----- RESID 30 (K): -1.891 -0.394 -1.275 -1.827 0.094 ----- RESID 31 (Y): -3.179 -0.287 ----- -0.112 1.561 ----- RESID 32 (L): 3.172 -0.156 1.475 -0.611 1.081 ----- RESID 33 (S): 4.024 -0.214 -0.745 -0.682 -1.419 ----- RESID 34 (L): -2.342 -0.199 0.822 0.031 0.834 ----- RESID 35 (T): 0.780 -0.210 0.215 -0.500 0.141 ----- RESID 36 (E): 2.165 -0.144 -0.079 -0.099 1.642 ----- RESID 37 (R): -1.124 -0.241 -0.918 0.565 0.878 ----- RESID 38 (S): -1.043 -0.096 -0.421 0.385 -0.131 ----- RESID 39 (Q): 0.978 -0.084 0.521 0.235 -0.723 ----- RESID 40 (I): 1.400 0.037 -1.017 -0.057 0.500 ----- RESID 41 (A): -0.502 -0.445 0.714 0.837 -0.519 ----- RESID 42 (H): -6.136 0.093 0.132 -1.193 -1.016 ----- RESID 43 (A): -0.082 -0.278 0.984 0.150 -0.355 ----- RESID 44 (L): -1.804 -0.181 -0.147 0.289 0.182 ----- RESID 45 (K): -0.465 0.018 -0.460 0.076 -1.700 ----- RESID 46 (L): 0.695 0.317 -0.196 -2.084 4.152 ----- RESID 47 (S): -0.399 -0.018 0.410 -0.343 0.513 ----- RESID 48 (E): 0.123 -0.430 -0.218 1.111 -0.413 ----- RESID 49 (V): -1.897 -0.078 -1.153 -0.625 0.467 ----- RESID 50 (Q): 0.792 -0.107 0.293 0.655 1.560 ----- RESID 51 (V): -0.790 -0.370 -1.176 0.520 0.860 ----- RESID 52 (K): 0.151 -0.012 0.202 0.295 1.182 ----- RESID 53 (I): 1.099 -0.146 -0.287 -0.218 0.242 ----- RESID 54 (W): 0.121 -0.070 0.928 1.644 -0.750 ----- RESID 55 (F): 1.463 -0.876 -0.572 1.639 0.364 ----- RESID 56 (Q): -0.071 -0.241 0.832 0.753 0.394 ----- RESID 57 (N): 0.586 -0.198 0.192 -0.668 -0.930 ----- RESID 58 (E): 3.908 -0.348 1.406 -0.709 -1.258 ----- RESID 59 (R): -1.979 -0.265 0.347 1.727 1.766 ----- RESID 60 (A): -0.269 -0.080 0.584 -0.411 -0.366 ----- RESID 61 (K): -0.031 -0.154 -0.476 0.041 0.191 ----- RESID 62 (W): 0.382 -0.197 -1.365 -0.584 -1.472 ----- RESID 63 (K): -0.210 -0.406 -2.043 -1.543 0.640 ----- RESID 64 (R): 0.145 -0.118 -1.179 -0.825 -0.031 ----- RESID 65 (I): 1.453 0.046 0.419 0.337 1.907 ----- RESID 66 (K): 2.077 -0.002 -0.512 -2.243 0.353 ----- RESID 67 (A): 4.515 -0.384 -1.019 0.428 -0.953 ----- RESID 68 (G): -0.424 ----- 0.008 -0.012 ----- ----- RESID 69 (N): 1.172 -0.046 -0.910 -0.453 -1.048 ----- RESID 70 (V): -0.864 -0.070 -0.548 -1.873 1.385 ----- DATA CS_STAT_INFO N RMS: 1.993 ppm Count: 67 Average Difference: -0.276 +/- 1.989 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 66 Average Difference: 0.150 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 63 Average Difference: 0.200 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 68 Average Difference: 0.107 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 2.665 ppm Count: 65 Average Difference: -0.423 +/- 2.652 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.365 4.365 4.370 -0.005 RESID 3 (P): C 177.410 177.410 176.385 1.025 RESID 3 (P): CA 63.261 63.261 62.727 0.534 RESID 3 (P): CB 31.782 31.782 30.553 1.228 RESID 4 (G): N 109.481 109.481 110.005 -0.524 RESID 4 (G): C 173.688 173.688 173.606 0.082 RESID 4 (G): CA 45.075 45.075 45.808 -0.733 RESID 5 (G): N 108.665 108.665 109.304 -0.639 RESID 5 (G): C 174.231 174.231 173.068 1.163 RESID 5 (G): CA 45.382 45.382 45.594 -0.212 RESID 6 (K): N 120.860 120.860 121.721 -0.861 RESID 6 (K): HA 4.256 4.256 4.406 -0.150 RESID 6 (K): C 176.715 176.715 175.500 1.215 RESID 6 (K): CA 56.292 56.292 55.751 0.541 RESID 6 (K): CB 32.806 32.806 32.753 0.053 RESID 7 (S): N 116.762 116.762 121.627 -4.865 RESID 7 (S): HA 4.344 4.344 4.648 -0.304 RESID 7 (S): C 174.437 174.437 173.459 0.978 RESID 7 (S): CA 58.373 58.373 58.200 0.173 RESID 7 (S): CB 63.557 63.557 65.754 -2.197 RESID 8 (R): N 123.315 123.315 122.501 0.814 RESID 8 (R): HA 4.263 4.263 4.516 -0.253 RESID 8 (R): C 176.017 176.017 175.787 0.230 RESID 8 (R): CA 55.951 55.951 55.953 -0.002 RESID 8 (R): CB 30.533 30.533 30.962 -0.429 RESID 9 (R): N 122.423 122.423 119.998 2.425 RESID 9 (R): HA 4.228 4.228 4.557 -0.329 RESID 9 (R): C 176.001 176.001 175.178 0.823 RESID 9 (R): CA 55.936 55.936 55.444 0.492 RESID 9 (R): CB 30.625 30.625 31.834 -1.209 RESID 10 (R): N 123.297 123.297 119.329 3.968 RESID 10 (R): HA 4.249 4.249 4.112 0.137 RESID 10 (R): C 176.008 176.008 175.368 0.640 RESID 10 (R): CA 55.866 55.866 56.925 -1.059 RESID 10 (R): CB 30.716 30.716 28.147 2.569 RESID 11 (R): N 123.308 123.308 119.548 3.760 RESID 11 (R): HA 4.312 4.312 4.705 -0.393 RESID 11 (R): C 176.115 176.115 175.776 0.339 RESID 11 (R): CA 56.079 56.079 55.068 1.011 RESID 11 (R): CB 30.783 30.783 31.987 -1.204 RESID 12 (T): N 116.294 116.294 115.409 0.885 RESID 12 (T): HA 4.193 4.193 4.592 -0.399 RESID 12 (T): C 173.498 173.498 173.707 -0.209 RESID 12 (T): CA 61.491 61.491 61.272 0.219 RESID 12 (T): CB 69.706 69.706 70.052 -0.346 RESID 13 (A): N 127.117 127.117 124.914 2.203 RESID 13 (A): HA 4.221 4.221 4.610 -0.389 RESID 13 (A): C 176.874 176.874 176.540 0.334 RESID 13 (A): CA 52.023 52.023 51.996 0.027 RESID 13 (A): CB 19.632 19.632 18.070 1.562 RESID 14 (F): N 118.798 118.798 122.760 -3.962 RESID 14 (F): HA 4.892 4.892 4.896 -0.004 RESID 14 (F): C 176.653 176.653 176.318 0.335 RESID 14 (F): CA 56.134 56.134 55.446 0.688 RESID 14 (F): CB 40.512 40.512 39.600 0.912 RESID 15 (T): N 113.522 113.522 116.973 -3.451 RESID 15 (T): HA 4.426 4.426 4.421 0.005 RESID 15 (T): C 175.371 175.371 175.893 -0.522 RESID 15 (T): CA 60.434 60.434 61.311 -0.877 RESID 15 (T): CB 70.826 70.826 69.901 0.925 RESID 16 (S): N 116.611 116.611 116.403 0.208 RESID 16 (S): HA 3.862 3.862 4.171 -0.309 RESID 16 (S): C 176.742 176.742 175.596 1.146 RESID 16 (S): CA 62.165 62.165 60.764 1.401 RESID 16 (S): CB 61.908 61.908 62.837 -0.928 RESID 17 (E): N 120.901 120.901 120.166 0.735 RESID 17 (E): HA 3.943 3.943 4.005 -0.062 RESID 17 (E): C 178.802 178.802 178.252 0.550 RESID 17 (E): CA 60.081 60.081 59.015 1.066 RESID 17 (E): CB 29.106 29.106 29.403 -0.297 RESID 18 (Q): N 118.523 118.523 118.537 -0.014 RESID 18 (Q): HA 3.746 3.746 4.000 -0.254 RESID 18 (Q): C 177.493 177.493 178.361 -0.868 RESID 18 (Q): CA 58.884 58.884 58.418 0.466 RESID 18 (Q): CB 28.058 28.058 28.839 -0.781 RESID 19 (L): N 117.349 117.349 119.077 -1.728 RESID 19 (L): HA 3.532 3.532 3.649 -0.117 RESID 19 (L): C 178.289 178.289 178.495 -0.206 RESID 19 (L): CA 57.719 57.719 56.751 0.968 RESID 19 (L): CB 41.990 41.990 41.390 0.600 RESID 20 (L): N 118.800 118.800 120.197 -1.397 RESID 20 (L): HA 3.872 3.872 3.987 -0.115 RESID 20 (L): C 179.808 179.808 178.871 0.937 RESID 20 (L): CA 58.332 58.332 58.011 0.321 RESID 20 (L): CB 42.004 42.004 41.177 0.827 RESID 21 (E): N 118.036 118.036 117.515 0.521 RESID 21 (E): HA 4.037 4.037 4.115 -0.078 RESID 21 (E): C 175.996 175.996 179.338 -3.342 RESID 21 (E): CA 58.410 58.410 58.347 0.063 RESID 21 (E): CB 29.813 29.813 29.199 0.614 RESID 22 (L): N 121.854 121.854 119.685 2.169 RESID 22 (L): HA 3.486 3.486 3.836 -0.350 RESID 22 (L): CA 58.255 58.255 57.646 0.609 RESID 22 (L): CB 38.435 38.435 40.922 -2.486 RESID 23 (R): N 116.956 116.956 117.456 -0.500 RESID 23 (R): HA 3.925 3.925 4.145 -0.220 RESID 23 (R): CA 60.148 60.148 59.168 0.980 RESID 23 (R): CB 30.011 30.011 30.183 -0.172 RESID 24 (K): N 121.392 121.392 119.614 1.778 RESID 24 (K): HA 3.981 3.981 4.126 -0.145 RESID 24 (K): CA 59.709 59.709 59.330 0.379 RESID 24 (K): CB 32.442 32.442 32.017 0.425 RESID 25 (E): N 119.698 119.698 119.131 0.567 RESID 25 (E): HA 4.240 4.240 4.253 -0.013 RESID 25 (E): C 178.495 178.495 178.713 -0.218 RESID 25 (E): CA 58.763 58.763 58.237 0.526 RESID 25 (E): CB 28.715 28.715 29.393 -0.678 RESID 26 (F): N 121.062 121.062 121.183 -0.121 RESID 26 (F): HA 4.631 4.631 4.350 0.281 RESID 26 (F): C 176.071 176.071 176.730 -0.659 RESID 26 (F): CA 59.830 59.830 61.959 -2.129 RESID 26 (F): CB 39.581 39.581 39.154 0.427 RESID 27 (H): N 115.944 115.944 116.306 -0.362 RESID 27 (H): HA 4.034 4.034 4.284 -0.250 RESID 27 (H): CA 58.231 58.231 57.404 0.827 RESID 27 (H): CB 29.096 29.096 30.256 -1.160 RESID 28 (C): N 113.854 113.854 117.399 -3.545 RESID 28 (C): C 175.913 175.913 174.811 1.102 RESID 28 (C): CA 51.047 51.047 60.184 -9.137 RESID 28 (C): CB 49.898 49.898 29.142 20.756 RESID 29 (K): N 121.350 121.350 119.821 1.529 RESID 29 (K): HA 4.264 4.264 4.506 -0.242 RESID 29 (K): C 172.365 172.365 175.987 -3.622 RESID 29 (K): CA 56.072 56.072 55.056 1.016 RESID 29 (K): CB 35.073 35.073 33.897 1.176 RESID 30 (K): N 117.744 117.744 122.839 -5.095 RESID 30 (K): HA 3.716 3.716 3.647 0.069 RESID 30 (K): C 174.932 174.932 175.181 -0.249 RESID 30 (K): CA 55.928 55.928 57.746 -1.819 RESID 30 (K): CB 32.548 32.548 32.681 -0.133 RESID 31 (Y): N 113.437 113.437 116.926 -3.489 RESID 31 (Y): HA 4.500 4.500 4.644 -0.144 RESID 31 (Y): CA 56.394 56.394 56.610 -0.216 RESID 31 (Y): CB 41.161 41.161 40.172 0.989 RESID 32 (L): N 122.416 122.416 125.188 -2.772 RESID 32 (L): HA 4.621 4.621 4.303 0.318 RESID 32 (L): C 177.448 177.448 177.150 0.298 RESID 32 (L): CA 52.785 52.785 54.662 -1.877 RESID 32 (L): CB 44.699 44.699 42.215 2.484 RESID 33 (S): N 119.021 119.021 118.572 0.449 RESID 33 (S): HA 4.495 4.495 4.407 0.088 RESID 33 (S): C 174.599 174.599 175.948 -1.349 RESID 33 (S): CA 56.591 56.591 58.165 -1.574 RESID 33 (S): CB 64.944 64.944 63.926 1.018 RESID 34 (L): N 121.555 121.555 123.752 -2.197 RESID 34 (L): HA 3.906 3.906 4.075 -0.169 RESID 34 (L): C 179.869 179.869 179.189 0.680 RESID 34 (L): CA 58.918 58.918 59.119 -0.201 RESID 34 (L): CB 41.385 41.385 40.640 0.745 RESID 35 (T): N 113.629 113.629 113.426 0.203 RESID 35 (T): HA 3.861 3.861 3.960 -0.099 RESID 35 (T): C 176.846 176.846 176.151 0.695 RESID 35 (T): CA 65.790 65.790 66.583 -0.793 RESID 35 (T): CB 68.421 68.421 68.556 -0.135 RESID 36 (E): N 122.918 122.918 120.971 1.947 RESID 36 (E): HA 3.911 3.911 4.017 -0.106 RESID 36 (E): C 178.858 178.858 178.901 -0.043 RESID 36 (E): CA 58.847 58.847 59.665 -0.818 RESID 36 (E): CB 30.538 30.538 29.260 1.278 RESID 37 (R): N 119.042 119.042 117.863 1.179 RESID 37 (R): HA 3.684 3.684 4.017 -0.333 RESID 37 (R): C 177.748 177.748 178.662 -0.914 RESID 37 (R): CA 60.036 60.036 57.746 2.290 RESID 37 (R): CB 30.812 30.812 29.113 1.699 RESID 38 (S): N 113.447 113.447 115.407 -1.960 RESID 38 (S): HA 4.004 4.004 4.050 -0.046 RESID 38 (S): C 176.517 176.517 176.794 -0.277 RESID 38 (S): CA 61.804 61.804 61.569 0.235 RESID 38 (S): CB 62.810 62.810 62.617 0.193 RESID 39 (Q): N 121.739 121.739 120.397 1.342 RESID 39 (Q): HA 4.047 4.047 4.075 -0.028 RESID 39 (Q): C 178.889 178.889 178.382 0.507 RESID 39 (Q): CA 59.090 59.090 59.315 -0.225 RESID 39 (Q): CB 28.315 28.315 28.835 -0.520 RESID 40 (I): N 121.471 121.471 116.903 4.568 RESID 40 (I): HA 3.837 3.837 3.868 -0.031 RESID 40 (I): C 176.844 176.844 176.232 0.612 RESID 40 (I): CA 64.398 64.398 63.216 1.182 RESID 40 (I): CB 38.175 38.175 37.394 0.781 RESID 41 (A): N 121.897 121.897 122.326 -0.429 RESID 41 (A): HA 3.594 3.594 4.111 -0.517 RESID 41 (A): C 179.238 179.238 178.744 0.494 RESID 41 (A): CA 55.926 55.926 54.640 1.286 RESID 41 (A): CB 17.584 17.584 18.995 -1.411 RESID 42 (H): N 114.139 114.139 120.964 -6.825 RESID 42 (H): HA 4.323 4.323 4.226 0.097 RESID 42 (H): C 178.003 178.003 177.820 0.183 RESID 42 (H): CA 58.745 58.745 59.367 -0.622 RESID 42 (H): CB 28.762 28.762 29.722 -0.960 RESID 43 (A): N 121.931 121.931 121.225 0.706 RESID 43 (A): HA 3.992 3.992 4.037 -0.045 RESID 43 (A): C 179.235 179.235 177.702 1.533 RESID 43 (A): CA 54.911 54.911 54.059 0.853 RESID 43 (A): CB 18.403 18.403 18.718 -0.316 RESID 44 (L): N 114.067 114.067 115.133 -1.066 RESID 44 (L): HA 4.239 4.239 4.445 -0.206 RESID 44 (L): C 175.891 175.891 176.028 -0.137 RESID 44 (L): CA 54.236 54.236 53.865 0.371 RESID 44 (L): CB 42.580 42.580 42.704 -0.124 RESID 45 (K): N 116.940 116.940 117.699 -0.759 RESID 45 (K): HA 3.877 3.877 3.866 0.011 RESID 45 (K): C 175.207 175.207 175.812 -0.605 RESID 45 (K): CA 57.254 57.254 57.402 -0.148 RESID 45 (K): CB 28.397 28.397 30.981 -2.584 RESID 46 (L): N 119.505 119.505 118.338 1.167 RESID 46 (L): HA 4.707 4.707 4.424 0.283 RESID 46 (L): C 175.958 175.958 175.686 0.272 RESID 46 (L): CA 52.339 52.339 53.422 -1.083 RESID 46 (L): CB 47.312 47.312 44.480 2.832 RESID 47 (S): N 114.844 114.844 114.306 0.538 RESID 47 (S): HA 4.641 4.641 4.580 0.061 RESID 47 (S): C 175.899 175.899 175.546 0.353 RESID 47 (S): CA 56.675 56.675 57.214 -0.539 RESID 47 (S): CB 64.911 64.911 64.408 0.503 RESID 48 (E): N 122.920 122.920 122.861 0.059 RESID 48 (E): HA 3.595 3.595 4.057 -0.462 RESID 48 (E): C 178.430 178.430 178.506 -0.076 RESID 48 (E): CA 61.115 61.115 60.060 1.055 RESID 48 (E): CB 29.010 29.010 28.980 0.030 RESID 49 (V): N 118.053 118.053 119.604 -1.551 RESID 49 (V): HA 3.690 3.690 3.817 -0.127 RESID 49 (V): C 177.001 177.001 178.137 -1.136 RESID 49 (V): CA 65.753 65.753 66.148 -0.395 RESID 49 (V): CB 31.809 31.809 31.052 0.757 RESID 50 (Q): N 119.121 119.121 118.213 0.908 RESID 50 (Q): HA 4.074 4.074 4.199 -0.125 RESID 50 (Q): C 179.480 179.480 178.992 0.488 RESID 50 (Q): CA 59.254 59.254 59.204 0.050 RESID 50 (Q): CB 29.657 29.657 28.200 1.457 RESID 51 (V): N 118.983 118.983 119.992 -1.009 RESID 51 (V): HA 3.644 3.644 4.057 -0.413 RESID 51 (V): C 176.652 176.652 178.081 -1.429 RESID 51 (V): CA 67.421 67.421 66.951 0.470 RESID 51 (V): CB 32.160 32.160 30.980 1.180 RESID 52 (K): N 120.962 120.962 120.539 0.423 RESID 52 (K): HA 4.167 4.167 4.154 0.013 RESID 52 (K): C 179.592 179.592 179.471 0.121 RESID 52 (K): CA 59.948 59.948 59.818 0.130 RESID 52 (K): CB 33.291 33.291 32.117 1.174 RESID 53 (I): N 120.085 120.085 120.090 -0.005 RESID 53 (I): HA 3.735 3.735 3.908 -0.173 RESID 53 (I): C 177.452 177.452 177.822 -0.370 RESID 53 (I): CA 64.226 64.226 64.674 -0.448 RESID 53 (I): CB 38.026 38.026 37.969 0.057 RESID 54 (W): N 122.169 122.169 123.073 -0.904 RESID 54 (W): HA 3.987 3.987 4.069 -0.082 RESID 54 (W): C 179.143 179.143 177.927 1.216 RESID 54 (W): CA 63.592 63.592 62.296 1.296 RESID 54 (W): CB 28.940 28.940 29.530 -0.590 RESID 55 (F): N 118.530 118.530 117.466 1.064 RESID 55 (F): HA 3.654 3.654 4.224 -0.570 RESID 55 (F): C 177.833 177.833 178.070 -0.237 RESID 55 (F): CA 63.202 63.202 63.295 -0.093 RESID 55 (F): CB 39.539 39.539 38.921 0.618 RESID 56 (Q): N 118.313 118.313 118.536 -0.223 RESID 56 (Q): HA 3.889 3.889 3.922 -0.033 RESID 56 (Q): C 179.052 179.052 178.197 0.855 RESID 56 (Q): CA 59.485 59.485 59.062 0.423 RESID 56 (Q): CB 28.569 28.569 28.194 0.375 RESID 57 (N): N 119.607 119.607 118.896 0.711 RESID 57 (N): HA 4.281 4.281 4.365 -0.084 RESID 57 (N): C 177.385 177.385 177.516 -0.131 RESID 57 (N): CA 55.392 55.392 56.270 -0.878 RESID 57 (N): CB 37.833 37.833 38.379 -0.546 RESID 58 (E): N 124.516 124.516 120.560 3.956 RESID 58 (E): HA 3.361 3.361 3.728 -0.367 RESID 58 (E): C 179.522 179.522 178.504 1.018 RESID 58 (E): CA 58.287 58.287 58.685 -0.398 RESID 58 (E): CB 27.532 27.532 28.732 -1.200 RESID 59 (R): N 118.692 118.692 119.680 -0.988 RESID 59 (R): HA 4.140 4.140 4.401 -0.261 RESID 59 (R): C 178.813 178.813 178.633 0.180 RESID 59 (R): CA 60.913 60.913 59.283 1.630 RESID 59 (R): CB 31.691 31.691 30.061 1.631 RESID 60 (A): N 120.662 120.662 120.170 0.492 RESID 60 (A): HA 4.083 4.083 4.217 -0.134 RESID 60 (A): C 179.753 179.753 178.597 1.156 RESID 60 (A): CA 54.800 54.800 54.503 0.297 RESID 60 (A): CB 17.898 17.898 18.278 -0.380 RESID 61 (K): N 118.620 118.620 119.093 -0.473 RESID 61 (K): HA 3.841 3.841 4.002 -0.161 RESID 61 (K): C 177.994 177.994 178.853 -0.859 RESID 61 (K): CA 58.772 58.772 59.144 -0.372 RESID 61 (K): CB 32.495 32.495 32.358 0.137 RESID 62 (W): N 120.517 120.517 121.068 -0.551 RESID 62 (W): HA 4.327 4.327 4.302 0.025 RESID 62 (W): C 177.118 177.118 178.145 -1.027 RESID 62 (W): CA 59.336 59.336 61.281 -1.944 RESID 62 (W): CB 29.119 29.119 29.696 -0.577 RESID 63 (K): N 119.074 119.074 118.974 0.100 RESID 63 (K): HA 3.795 3.795 4.173 -0.378 RESID 63 (K): C 177.429 177.429 177.496 -0.067 RESID 63 (K): CA 58.089 58.089 58.527 -0.438 RESID 63 (K): CB 32.745 32.745 32.245 0.499 RESID 64 (R): N 118.825 118.825 116.486 2.339 RESID 64 (R): HA 4.084 4.084 4.333 -0.249 RESID 64 (R): C 177.231 177.231 176.600 0.631 RESID 64 (R): CA 57.470 57.470 57.110 0.360 RESID 64 (R): CB 30.278 30.278 30.355 -0.077 RESID 65 (I): N 120.523 120.523 117.718 2.805 RESID 65 (I): HA 3.873 3.873 3.986 -0.113 RESID 65 (I): C 177.198 177.198 175.255 1.943 RESID 65 (I): CA 62.392 62.392 61.093 1.299 RESID 65 (I): CB 38.398 38.398 39.000 -0.602 RESID 66 (K): N 123.201 123.201 122.457 0.744 RESID 66 (K): HA 4.073 4.073 4.144 -0.071 RESID 66 (K): C 176.387 176.387 176.601 -0.214 RESID 66 (K): CA 56.625 56.625 56.151 0.474 RESID 66 (K): CB 32.364 32.364 30.119 2.245 RESID 67 (A): N 123.500 123.500 126.170 -2.670 RESID 67 (A): HA 4.202 4.202 4.080 0.122 RESID 67 (A): C 177.870 177.870 177.968 -0.098 RESID 67 (A): CA 52.583 52.583 53.853 -1.270 RESID 67 (A): CB 19.086 19.086 18.964 0.122 RESID 68 (G): N 107.120 107.120 104.680 2.440 RESID 68 (G): C 173.688 173.688 174.082 -0.394 RESID 68 (G): CA 45.348 45.348 44.666 0.682 RESID 69 (N): N 118.671 118.671 118.133 0.538 RESID 69 (N): HA 4.683 4.683 4.974 -0.291 RESID 69 (N): C 174.792 174.792 174.387 0.405 RESID 69 (N): CA 53.009 53.009 52.380 0.629 RESID 69 (N): CB 39.064 39.064 40.919 -1.855 RESID 70 (V): N 119.480 119.480 122.802 -3.322 RESID 70 (V): HA 4.130 4.130 4.002 0.128 RESID 70 (V): C 175.126 175.126 175.754 -0.628 RESID 70 (V): CA 62.091 62.091 63.283 -1.192 RESID 70 (V): CB 32.863 32.863 31.100 1.763 N HA C CA CB H RESID 4 (G): -0.524 ----- 0.082 -0.733 ----- ----- RESID 5 (G): -0.639 ----- 1.163 -0.212 ----- ----- RESID 6 (K): -0.861 -0.150 1.215 0.541 0.053 ----- RESID 7 (S): -4.865 -0.304 0.978 0.173 -2.197 ----- RESID 8 (R): 0.814 -0.253 0.230 -0.002 -0.429 ----- RESID 9 (R): 2.425 -0.329 0.823 0.492 -1.209 ----- RESID 10 (R): 3.968 0.137 0.640 -1.059 2.569 ----- RESID 11 (R): 3.760 -0.393 0.339 1.011 -1.204 ----- RESID 12 (T): 0.885 -0.399 -0.209 0.219 -0.346 ----- RESID 13 (A): 2.203 -0.389 0.334 0.027 1.562 ----- RESID 14 (F): -3.962 -0.004 0.335 0.688 0.912 ----- RESID 15 (T): -3.451 0.005 -0.522 -0.877 0.925 ----- RESID 16 (S): 0.208 -0.309 1.146 1.401 -0.928 ----- RESID 17 (E): 0.735 -0.062 0.550 1.066 -0.297 ----- RESID 18 (Q): -0.014 -0.254 -0.868 0.466 -0.781 ----- RESID 19 (L): -1.728 -0.117 -0.206 0.968 0.600 ----- RESID 20 (L): -1.397 -0.115 0.937 0.321 0.827 ----- RESID 21 (E): 0.521 -0.078 -3.342 0.063 0.614 ----- RESID 22 (L): 2.169 -0.350 ----- 0.609 -2.486 ----- RESID 23 (R): -0.500 -0.220 ----- 0.980 -0.172 ----- RESID 24 (K): 1.778 -0.145 ----- 0.379 0.425 ----- RESID 25 (E): 0.567 -0.013 -0.218 0.526 -0.678 ----- RESID 26 (F): -0.121 0.281 -0.659 -2.129 0.427 ----- RESID 27 (H): -0.362 -0.250 ----- 0.827 -1.160 ----- RESID 28 (C): -3.545 ----- 1.102 -9.137 20.756 ----- RESID 29 (K): 1.529 -0.242 -3.622 1.016 1.176 ----- RESID 30 (K): -5.095 0.069 -0.249 -1.819 -0.133 ----- RESID 31 (Y): -3.489 -0.144 ----- -0.216 0.989 ----- RESID 32 (L): -2.772 0.318 0.298 -1.877 2.484 ----- RESID 33 (S): 0.449 0.088 -1.349 -1.574 1.018 ----- RESID 34 (L): -2.197 -0.169 0.680 -0.201 0.745 ----- RESID 35 (T): 0.203 -0.099 0.695 -0.793 -0.135 ----- RESID 36 (E): 1.947 -0.106 -0.043 -0.818 1.278 ----- RESID 37 (R): 1.179 -0.333 -0.914 2.290 1.699 ----- RESID 38 (S): -1.960 -0.046 -0.277 0.235 0.193 ----- RESID 39 (Q): 1.342 -0.028 0.507 -0.225 -0.520 ----- RESID 40 (I): 4.568 -0.031 0.612 1.182 0.781 ----- RESID 41 (A): -0.429 -0.517 0.494 1.286 -1.411 ----- RESID 42 (H): -6.825 0.097 0.183 -0.622 -0.960 ----- RESID 43 (A): 0.706 -0.045 1.533 0.853 -0.316 ----- RESID 44 (L): -1.066 -0.206 -0.137 0.371 -0.124 ----- RESID 45 (K): -0.759 0.011 -0.605 -0.148 -2.584 ----- RESID 46 (L): 1.167 0.283 0.272 -1.083 2.832 ----- RESID 47 (S): 0.538 0.061 0.353 -0.539 0.503 ----- RESID 48 (E): 0.059 -0.462 -0.076 1.055 0.030 ----- RESID 49 (V): -1.551 -0.127 -1.136 -0.395 0.757 ----- RESID 50 (Q): 0.908 -0.125 0.488 0.050 1.457 ----- RESID 51 (V): -1.009 -0.413 -1.429 0.470 1.180 ----- RESID 52 (K): 0.423 0.013 0.121 0.130 1.174 ----- RESID 53 (I): -0.005 -0.173 -0.370 -0.448 0.057 ----- RESID 54 (W): -0.904 -0.082 1.216 1.296 -0.590 ----- RESID 55 (F): 1.064 -0.570 -0.237 -0.093 0.618 ----- RESID 56 (Q): -0.223 -0.033 0.855 0.423 0.375 ----- RESID 57 (N): 0.711 -0.084 -0.131 -0.878 -0.546 ----- RESID 58 (E): 3.956 -0.367 1.018 -0.398 -1.200 ----- RESID 59 (R): -0.988 -0.261 0.180 1.630 1.631 ----- RESID 60 (A): 0.492 -0.134 1.156 0.297 -0.380 ----- RESID 61 (K): -0.473 -0.161 -0.859 -0.372 0.137 ----- RESID 62 (W): -0.551 0.025 -1.027 -1.944 -0.577 ----- RESID 63 (K): 0.100 -0.378 -0.067 -0.438 0.499 ----- RESID 64 (R): 2.339 -0.249 0.631 0.360 -0.077 ----- RESID 65 (I): 2.805 -0.113 1.943 1.299 -0.602 ----- RESID 66 (K): 0.744 -0.071 -0.214 0.474 2.245 ----- RESID 67 (A): -2.670 0.122 -0.098 -1.270 0.122 ----- RESID 68 (G): 2.440 ----- -0.394 0.682 ----- ----- RESID 69 (N): 0.538 -0.291 0.405 0.629 -1.855 ----- RESID 70 (V): -3.322 0.128 -0.628 -1.192 1.763 ----- DATA CS_STAT_INFO N RMS: 2.185 ppm Count: 67 Average Difference: 0.120 +/- 2.198 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 66 Average Difference: 0.128 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.966 ppm Count: 63 Average Difference: -0.074 +/- 0.970 ppm DATA CS_STAT_INFO CA RMS: 1.434 ppm Count: 68 Average Difference: 0.061 +/- 1.443 ppm DATA CS_STAT_INFO CB RMS: 2.827 ppm Count: 65 Average Difference: -0.504 +/- 2.804 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm