For BMRB entry 18844: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 123.532 2.482 RESID 2 (A): HA 4.033 4.033 4.485 -0.452 RESID 2 (A): CA 53.215 53.215 51.745 1.470 RESID 2 (A): CB 19.376 19.376 19.597 -0.221 RESID 2 (A): H 8.410 8.410 8.275 0.135 RESID 3 (L): N 123.255 123.255 123.355 -0.100 RESID 3 (L): HA 4.646 4.646 4.632 0.014 RESID 3 (L): CA 51.817 51.817 51.829 -0.012 RESID 3 (L): CB 43.557 43.557 43.336 0.221 RESID 3 (L): H 8.271 8.271 8.439 -0.168 RESID 4 (P): HA 4.606 4.606 4.719 -0.113 RESID 4 (P): CA 63.240 63.240 62.528 0.712 RESID 4 (P): CB 32.070 32.070 33.066 -0.996 RESID 5 (I): N 122.161 122.161 118.183 3.978 RESID 5 (I): HA 4.359 4.359 4.836 -0.477 RESID 5 (I): CA 60.833 60.833 60.456 0.377 RESID 5 (I): CB 43.943 43.943 42.786 1.157 RESID 5 (I): H 8.317 8.317 7.697 0.620 RESID 6 (I): N 125.649 125.649 125.793 -0.144 RESID 6 (I): HA 4.921 4.921 4.752 0.169 RESID 6 (I): CA 59.865 59.865 60.655 -0.790 RESID 6 (I): CB 40.264 40.264 40.258 0.006 RESID 6 (I): H 8.408 8.408 8.427 -0.019 RESID 7 (V): N 125.741 125.741 126.165 -0.424 RESID 7 (V): HA 4.930 4.930 4.735 0.195 RESID 7 (V): CA 60.363 60.363 60.194 0.169 RESID 7 (V): CB 34.759 34.759 34.430 0.329 RESID 7 (V): H 9.155 9.155 9.160 -0.005 RESID 8 (K): N 128.098 128.098 128.438 -0.340 RESID 8 (K): HA 5.232 5.232 5.186 0.046 RESID 8 (K): CA 55.275 55.275 54.795 0.480 RESID 8 (K): CB 34.935 34.935 33.752 1.183 RESID 8 (K): H 9.174 9.174 8.727 0.447 RESID 9 (W): N 125.952 125.952 128.629 -2.677 RESID 9 (W): HA 5.185 5.185 4.883 0.302 RESID 9 (W): CA 57.734 57.734 56.758 0.976 RESID 9 (W): CB 31.561 31.561 30.804 0.757 RESID 9 (W): H 8.844 8.844 8.464 0.380 RESID 10 (G): N 117.044 117.044 116.247 0.797 RESID 10 (G): CA 47.101 47.101 45.204 1.897 RESID 10 (G): H 8.683 8.683 8.532 0.151 RESID 11 (G): N 109.364 109.364 109.950 -0.586 RESID 11 (G): CA 45.460 45.460 45.414 0.046 RESID 11 (G): H 8.600 8.600 8.192 0.408 RESID 12 (Q): N 119.388 119.388 118.922 0.466 RESID 12 (Q): HA 4.483 4.483 4.645 -0.162 RESID 12 (Q): CA 54.502 54.502 54.547 -0.045 RESID 12 (Q): CB 32.178 32.178 32.022 0.156 RESID 12 (Q): H 7.865 7.865 7.852 0.013 RESID 13 (E): N 119.756 119.756 118.617 1.139 RESID 13 (E): HA 4.880 4.880 4.853 0.027 RESID 13 (E): CA 55.655 55.655 55.347 0.308 RESID 13 (E): CB 32.306 32.306 32.600 -0.294 RESID 13 (E): H 8.172 8.172 8.379 -0.207 RESID 14 (Y): N 122.812 122.812 121.492 1.320 RESID 14 (Y): HA 4.601 4.601 4.781 -0.180 RESID 14 (Y): CA 57.246 57.246 56.791 0.455 RESID 14 (Y): CB 40.544 40.544 41.292 -0.748 RESID 14 (Y): H 9.381 9.381 8.820 0.561 RESID 15 (S): N 118.339 118.339 119.128 -0.789 RESID 15 (S): HA 4.747 4.747 4.624 0.123 RESID 15 (S): CA 58.099 58.099 58.057 0.042 RESID 15 (S): CB 63.394 63.394 63.926 -0.532 RESID 15 (S): H 8.802 8.802 8.841 -0.039 RESID 16 (V): N 128.611 128.611 125.549 3.062 RESID 16 (V): HA 4.205 4.205 4.362 -0.157 RESID 16 (V): CA 62.344 62.344 62.342 0.002 RESID 16 (V): CB 32.528 32.528 32.942 -0.414 RESID 16 (V): H 9.005 9.005 8.767 0.238 RESID 17 (T): N 116.170 116.170 119.900 -3.730 RESID 17 (T): HA 4.533 4.533 4.703 -0.170 RESID 17 (T): CA 62.331 62.331 61.518 0.813 RESID 17 (T): CB 70.040 70.040 68.813 1.227 RESID 17 (T): H 8.746 8.746 8.662 0.084 RESID 18 (T): N 107.517 107.517 116.322 -8.805 RESID 18 (T): HA 4.173 4.173 4.159 0.014 RESID 18 (T): CA 61.772 61.772 63.002 -1.230 RESID 18 (T): CB 69.121 69.121 68.955 0.166 RESID 18 (T): H 6.812 6.812 8.115 -1.303 RESID 19 (L): N 123.019 123.019 123.182 -0.163 RESID 19 (L): HA 4.583 4.583 4.331 0.252 RESID 19 (L): CA 54.180 54.180 54.202 -0.022 RESID 19 (L): CB 42.711 42.711 42.788 -0.077 RESID 19 (L): H 8.388 8.388 7.790 0.598 RESID 20 (S): N 117.870 117.870 115.381 2.489 RESID 20 (S): HA 4.863 4.863 4.931 -0.068 RESID 20 (S): CA 56.832 56.832 56.617 0.215 RESID 20 (S): CB 67.845 67.845 66.511 1.334 RESID 20 (S): H 9.714 9.714 8.825 0.889 RESID 21 (E): N 116.130 116.130 122.016 -5.886 RESID 21 (E): HA 3.740 3.740 3.995 -0.255 RESID 21 (E): CA 59.134 59.134 59.202 -0.068 RESID 21 (E): CB 30.854 30.854 29.262 1.592 RESID 21 (E): H 8.491 8.491 9.187 -0.696 RESID 22 (D): N 115.741 115.741 118.508 -2.767 RESID 22 (D): HA 4.650 4.650 4.583 0.067 RESID 22 (D): CA 55.156 55.156 55.232 -0.076 RESID 22 (D): CB 42.579 42.579 40.866 1.713 RESID 22 (D): H 7.936 7.936 8.424 -0.488 RESID 23 (D): N 119.945 119.945 118.459 1.486 RESID 23 (D): HA 4.841 4.841 4.965 -0.124 RESID 23 (D): CA 55.223 55.223 53.776 1.447 RESID 23 (D): CB 42.782 42.782 42.257 0.526 RESID 23 (D): H 7.313 7.313 8.084 -0.771 RESID 24 (T): N 107.918 107.918 109.519 -1.601 RESID 24 (T): HA 5.328 5.328 4.806 0.522 RESID 24 (T): CA 60.989 60.989 60.234 0.755 RESID 24 (T): CB 74.287 74.287 71.822 2.465 RESID 24 (T): H 9.630 9.630 7.792 1.838 RESID 25 (V): N 120.192 120.192 121.782 -1.590 RESID 25 (V): HA 3.334 3.334 3.780 -0.446 RESID 25 (V): CA 67.626 67.626 66.588 1.038 RESID 25 (V): CB 32.149 32.149 31.296 0.853 RESID 25 (V): H 8.260 8.260 8.714 -0.454 RESID 26 (L): N 119.941 119.941 119.042 0.899 RESID 26 (L): HA 3.872 3.872 4.006 -0.134 RESID 26 (L): CA 58.592 58.592 58.572 0.020 RESID 26 (L): CB 41.716 41.716 41.347 0.369 RESID 26 (L): H 8.523 8.523 7.236 1.287 RESID 27 (D): N 118.322 118.322 118.351 -0.029 RESID 27 (D): HA 4.273 4.273 4.444 -0.171 RESID 27 (D): CA 58.663 58.663 57.050 1.613 RESID 27 (D): CB 40.931 40.931 40.740 0.191 RESID 27 (D): H 7.581 7.581 8.355 -0.774 RESID 28 (L): N 122.021 122.021 119.849 2.172 RESID 28 (L): HA 4.083 4.083 4.195 -0.112 RESID 28 (L): CA 58.772 58.772 57.738 1.034 RESID 28 (L): CB 41.225 41.225 42.363 -1.138 RESID 28 (L): H 7.837 7.837 7.383 0.454 RESID 29 (K): N 119.086 119.086 119.566 -0.480 RESID 29 (K): HA 4.520 4.520 3.955 0.565 RESID 29 (K): CA 59.787 59.787 60.563 -0.777 RESID 29 (K): CB 34.297 34.297 32.155 2.142 RESID 29 (K): H 8.467 8.467 8.512 -0.045 RESID 30 (Q): N 119.268 119.268 118.790 0.478 RESID 30 (Q): HA 3.932 3.932 4.036 -0.104 RESID 30 (Q): CA 59.663 59.663 58.574 1.089 RESID 30 (Q): CB 27.806 27.806 28.026 -0.220 RESID 30 (Q): H 9.049 9.049 8.065 0.984 RESID 31 (F): N 121.690 121.690 120.202 1.488 RESID 31 (F): HA 4.218 4.218 4.311 -0.093 RESID 31 (F): CA 61.967 61.967 60.458 1.509 RESID 31 (F): CB 39.374 39.374 39.638 -0.264 RESID 31 (F): H 8.039 8.039 7.435 0.604 RESID 32 (L): N 118.232 118.232 118.096 0.136 RESID 32 (L): HA 3.637 3.637 3.955 -0.318 RESID 32 (L): CA 57.708 57.708 58.152 -0.444 RESID 32 (L): CB 41.270 41.270 41.297 -0.027 RESID 32 (L): H 8.776 8.776 8.413 0.363 RESID 33 (K): N 125.920 125.920 118.730 7.190 RESID 33 (K): HA 3.802 3.802 3.877 -0.075 RESID 33 (K): CA 60.116 60.116 59.162 0.954 RESID 33 (K): CB 31.701 31.701 31.551 0.150 RESID 33 (K): H 8.237 8.237 8.519 -0.282 RESID 34 (T): N 114.544 114.544 112.153 2.391 RESID 34 (T): HA 3.773 3.773 4.087 -0.314 RESID 34 (T): CA 65.749 65.749 64.528 1.221 RESID 34 (T): CB 68.620 68.620 68.764 -0.145 RESID 34 (T): H 7.281 7.281 7.090 0.191 RESID 35 (L): N 117.590 117.590 120.155 -2.565 RESID 35 (L): HA 4.018 4.018 4.113 -0.095 RESID 35 (L): CA 57.015 57.015 57.025 -0.010 RESID 35 (L): CB 44.003 44.003 42.515 1.488 RESID 35 (L): H 6.752 6.752 7.556 -0.804 RESID 36 (T): N 104.865 104.865 109.633 -4.768 RESID 36 (T): HA 3.967 3.967 4.303 -0.336 RESID 36 (T): CA 62.756 62.756 62.032 0.724 RESID 36 (T): CB 72.343 72.343 70.249 2.094 RESID 36 (T): H 7.675 7.675 7.594 0.081 RESID 37 (G): N 109.795 109.795 108.956 0.839 RESID 37 (G): CA 45.559 45.559 44.403 1.156 RESID 37 (G): H 7.971 7.971 7.393 0.578 RESID 38 (V): N 122.557 122.557 119.791 2.766 RESID 38 (V): HA 3.638 3.638 4.002 -0.364 RESID 38 (V): CA 62.437 62.437 60.392 2.045 RESID 38 (V): CB 31.390 31.390 33.137 -1.747 RESID 38 (V): H 7.533 7.533 7.663 -0.130 RESID 39 (L): N 127.828 127.828 122.850 4.978 RESID 39 (L): HA 3.994 3.994 4.426 -0.432 RESID 39 (L): CA 54.437 54.437 53.351 1.086 RESID 39 (L): CB 40.557 40.557 40.030 0.527 RESID 39 (L): H 8.634 8.634 8.274 0.360 RESID 40 (P): HA 3.839 3.839 4.571 -0.732 RESID 40 (P): CA 66.989 66.989 64.725 2.264 RESID 40 (P): CB 32.322 32.322 31.978 0.344 RESID 41 (E): N 114.752 114.752 117.981 -3.229 RESID 41 (E): HA 4.071 4.071 4.077 -0.006 RESID 41 (E): CA 58.938 58.938 58.648 0.290 RESID 41 (E): CB 28.824 28.824 29.449 -0.625 RESID 41 (E): H 9.746 9.746 8.642 1.104 RESID 42 (R): N 118.145 118.145 115.880 2.265 RESID 42 (R): HA 4.315 4.315 4.442 -0.127 RESID 42 (R): CA 55.448 55.448 56.819 -1.371 RESID 42 (R): CB 31.105 31.105 31.819 -0.714 RESID 42 (R): H 7.938 7.938 7.557 0.381 RESID 43 (Q): N 118.250 118.250 118.526 -0.276 RESID 43 (Q): HA 4.251 4.251 4.800 -0.549 RESID 43 (Q): CA 56.537 56.537 54.728 1.809 RESID 43 (Q): CB 30.992 30.992 30.852 0.140 RESID 43 (Q): H 7.034 7.034 7.790 -0.756 RESID 44 (K): N 122.693 122.693 119.733 2.960 RESID 44 (K): HA 4.464 4.464 4.740 -0.276 RESID 44 (K): CA 55.552 55.552 54.517 1.035 RESID 44 (K): CB 34.325 34.325 34.967 -0.642 RESID 44 (K): H 8.806 8.806 8.954 -0.148 RESID 45 (L): N 124.806 124.806 123.987 0.819 RESID 45 (L): HA 4.943 4.943 4.260 0.683 RESID 45 (L): CA 53.542 53.542 55.050 -1.508 RESID 45 (L): CB 41.821 41.821 40.936 0.885 RESID 45 (L): H 8.704 8.704 8.711 -0.007 RESID 46 (L): N 124.709 124.709 125.794 -1.085 RESID 46 (L): HA 4.358 4.358 4.376 -0.018 RESID 46 (L): CA 55.759 55.759 56.879 -1.119 RESID 46 (L): CB 42.526 42.526 41.765 0.761 RESID 46 (L): H 8.751 8.751 7.903 0.848 RESID 47 (G): N 109.276 109.276 107.147 2.129 RESID 47 (G): CA 45.560 45.560 44.705 0.855 RESID 47 (G): H 8.300 8.300 8.374 -0.074 RESID 48 (L): N 119.707 119.707 117.452 2.255 RESID 48 (L): HA 4.590 4.590 4.218 0.372 RESID 48 (L): CA 53.945 53.945 56.405 -2.460 RESID 48 (L): CB 41.414 41.414 42.159 -0.745 RESID 48 (L): H 7.581 7.581 7.427 0.154 RESID 49 (K): N 124.527 124.527 117.818 6.709 RESID 49 (K): HA 4.852 4.852 4.561 0.291 RESID 49 (K): CA 55.663 55.663 54.839 0.824 RESID 49 (K): CB 37.581 37.581 34.895 2.686 RESID 49 (K): H 8.606 8.606 7.275 1.331 RESID 50 (V): N 119.184 119.184 120.878 -1.694 RESID 50 (V): HA 4.113 4.113 4.299 -0.186 RESID 50 (V): CA 61.865 61.865 61.182 0.683 RESID 50 (V): CB 34.734 34.734 35.587 -0.853 RESID 50 (V): H 8.799 8.799 8.390 0.408 RESID 51 (K): N 127.069 127.069 124.640 2.429 RESID 51 (K): HA 3.824 3.824 3.961 -0.137 RESID 51 (K): CA 57.407 57.407 57.016 0.392 RESID 51 (K): CB 30.655 30.655 31.082 -0.427 RESID 51 (K): H 9.451 9.451 9.129 0.322 RESID 52 (G): N 102.671 102.671 103.728 -1.057 RESID 52 (G): CA 45.810 45.810 45.122 0.688 RESID 52 (G): H 8.512 8.512 8.192 0.320 RESID 53 (K): N 121.307 121.307 121.837 -0.530 RESID 53 (K): HA 4.829 4.829 4.652 0.177 RESID 53 (K): CA 53.616 53.616 53.001 0.615 RESID 53 (K): CB 33.940 33.940 32.618 1.321 RESID 53 (K): H 7.781 7.781 7.827 -0.046 RESID 54 (P): HA 4.376 4.376 4.219 0.157 RESID 54 (P): CA 63.817 63.817 64.229 -0.412 RESID 54 (P): CB 32.151 32.151 31.917 0.234 RESID 55 (A): N 125.654 125.654 120.309 5.345 RESID 55 (A): HA 4.138 4.138 3.994 0.144 RESID 55 (A): CA 52.664 52.664 52.890 -0.226 RESID 55 (A): CB 20.044 20.044 17.804 2.240 RESID 55 (A): H 8.114 8.114 7.974 0.140 RESID 56 (E): N 122.313 122.313 118.878 3.435 RESID 56 (E): HA 4.215 4.215 4.032 0.183 RESID 56 (E): CA 56.089 56.089 59.109 -3.020 RESID 56 (E): CB 31.086 31.086 30.050 1.036 RESID 56 (E): H 8.179 8.179 8.684 -0.505 RESID 57 (N): N 115.140 115.140 109.076 6.064 RESID 57 (N): HA 4.229 4.229 4.701 -0.472 RESID 57 (N): CA 55.199 55.199 53.740 1.459 RESID 57 (N): CB 39.227 39.227 38.755 0.472 RESID 57 (N): H 8.504 8.504 7.933 0.571 RESID 58 (D): N 112.832 112.832 120.836 -8.004 RESID 58 (D): HA 4.488 4.488 4.531 -0.043 RESID 58 (D): CA 53.608 53.608 55.226 -1.618 RESID 58 (D): CB 40.304 40.304 40.396 -0.092 RESID 58 (D): H 8.198 8.198 8.577 -0.379 RESID 59 (V): N 122.073 122.073 120.041 2.032 RESID 59 (V): HA 3.593 3.593 4.011 -0.418 RESID 59 (V): CA 63.840 63.840 62.084 1.756 RESID 59 (V): CB 32.322 32.322 32.367 -0.045 RESID 59 (V): H 7.353 7.353 7.604 -0.251 RESID 60 (K): N 125.064 125.064 124.310 0.754 RESID 60 (K): HA 4.447 4.447 4.558 -0.111 RESID 60 (K): CA 56.185 56.185 55.494 0.691 RESID 60 (K): CB 33.105 33.105 33.665 -0.560 RESID 60 (K): H 8.339 8.339 8.264 0.075 RESID 61 (L): N 121.612 121.612 122.025 -0.413 RESID 61 (L): HA 3.776 3.776 3.991 -0.215 RESID 61 (L): CA 57.987 57.987 58.395 -0.408 RESID 61 (L): CB 40.832 40.832 41.727 -0.895 RESID 61 (L): H 9.423 9.423 8.850 0.573 RESID 62 (G): N 104.008 104.008 102.693 1.315 RESID 62 (G): CA 46.772 46.772 45.617 1.155 RESID 62 (G): H 9.107 9.107 8.282 0.825 RESID 63 (A): N 122.025 122.025 124.255 -2.230 RESID 63 (A): HA 4.273 4.273 4.271 0.002 RESID 63 (A): CA 53.421 53.421 54.290 -0.869 RESID 63 (A): CB 18.816 18.816 18.540 0.276 RESID 63 (A): H 7.755 7.755 7.706 0.049 RESID 64 (L): N 115.454 115.454 115.340 0.114 RESID 64 (L): HA 4.068 4.068 4.175 -0.107 RESID 64 (L): CA 55.567 55.567 55.632 -0.065 RESID 64 (L): CB 42.136 42.136 42.279 -0.143 RESID 64 (L): H 7.214 7.214 7.524 -0.310 RESID 65 (K): N 114.830 114.830 113.691 1.139 RESID 65 (K): HA 3.838 3.838 3.872 -0.034 RESID 65 (K): CA 56.737 56.737 56.581 0.156 RESID 65 (K): CB 29.307 29.307 29.107 0.200 RESID 65 (K): H 7.642 7.642 7.552 0.090 RESID 66 (L): N 119.305 119.305 120.195 -0.890 RESID 66 (L): HA 4.163 4.163 4.358 -0.195 RESID 66 (L): CA 54.847 54.847 54.394 0.453 RESID 66 (L): CB 42.712 42.712 42.919 -0.207 RESID 66 (L): H 8.516 8.516 7.631 0.885 RESID 67 (K): N 121.480 121.480 122.564 -1.084 RESID 67 (K): HA 4.497 4.497 4.412 0.085 RESID 67 (K): CA 54.152 54.152 55.645 -1.493 RESID 67 (K): CB 31.999 31.999 32.368 -0.369 RESID 67 (K): H 7.955 7.955 8.182 -0.227 RESID 68 (P): HA 4.169 4.169 4.698 -0.529 RESID 68 (P): CA 64.389 64.389 65.125 -0.736 RESID 68 (P): CB 32.214 32.214 32.189 0.025 RESID 69 (N): N 115.414 115.414 114.925 0.489 RESID 69 (N): HA 3.962 3.962 4.579 -0.617 RESID 69 (N): CA 55.021 55.021 53.659 1.362 RESID 69 (N): CB 37.047 37.047 37.532 -0.485 RESID 69 (N): H 8.966 8.966 8.143 0.823 RESID 70 (T): N 115.426 115.426 115.911 -0.485 RESID 70 (T): HA 3.949 3.949 4.079 -0.130 RESID 70 (T): CA 65.247 65.247 64.553 0.694 RESID 70 (T): CB 70.132 70.132 68.772 1.360 RESID 70 (T): H 7.712 7.712 7.765 -0.053 RESID 71 (K): N 124.603 124.603 125.739 -1.136 RESID 71 (K): HA 5.179 5.179 5.083 0.096 RESID 71 (K): CA 55.340 55.340 55.520 -0.180 RESID 71 (K): CB 33.729 33.729 34.167 -0.438 RESID 71 (K): H 8.284 8.284 8.461 -0.177 RESID 72 (I): N 123.505 123.505 123.688 -0.183 RESID 72 (I): HA 4.511 4.511 4.385 0.126 RESID 72 (I): CA 59.636 59.636 59.224 0.412 RESID 72 (I): CB 40.827 40.827 39.288 1.539 RESID 72 (I): H 9.142 9.142 8.439 0.703 RESID 73 (M): N 123.090 123.090 125.844 -2.754 RESID 73 (M): HA 5.122 5.122 5.101 0.021 RESID 73 (M): CA 54.949 54.949 55.274 -0.325 RESID 73 (M): CB 35.143 35.143 35.041 0.102 RESID 73 (M): H 8.556 8.556 8.916 -0.360 RESID 74 (M): N 124.481 124.481 121.279 3.202 RESID 74 (M): HA 5.288 5.288 4.949 0.339 RESID 74 (M): CA 54.862 54.862 55.091 -0.229 RESID 74 (M): CB 36.294 36.294 35.248 1.046 RESID 74 (M): H 8.924 8.924 8.735 0.189 RESID 75 (M): N 123.963 123.963 123.713 0.250 RESID 75 (M): HA 5.093 5.093 5.024 0.069 RESID 75 (M): CA 54.265 54.265 54.399 -0.134 RESID 75 (M): CB 35.566 35.566 33.941 1.625 RESID 75 (M): H 9.112 9.112 8.395 0.718 RESID 76 (G): N 109.773 109.773 110.730 -0.957 RESID 76 (G): CA 45.901 45.901 45.202 0.700 RESID 76 (G): H 8.711 8.711 8.774 -0.063 RESID 77 (T): N 113.345 113.345 114.546 -1.201 RESID 77 (T): HA 4.787 4.787 4.651 0.136 RESID 77 (T): CA 60.728 60.728 60.480 0.248 RESID 77 (T): CB 71.481 71.481 70.487 0.994 RESID 77 (T): H 8.280 8.280 8.305 -0.025 RESID 78 (R): N 122.844 122.844 124.887 -2.043 RESID 78 (R): HA 4.148 4.148 4.167 -0.019 RESID 78 (R): CA 56.881 56.881 56.581 0.299 RESID 78 (R): CB 31.607 31.607 30.809 0.798 RESID 78 (R): H 8.852 8.852 8.475 0.377 RESID 79 (E): N 122.181 122.181 120.231 1.950 RESID 79 (E): HA 4.206 4.206 4.075 0.131 RESID 79 (E): CA 57.007 57.007 57.244 -0.237 RESID 79 (E): CB 30.764 30.764 30.139 0.625 RESID 79 (E): H 8.300 8.300 8.482 -0.182 RESID 80 (E): N 126.965 126.965 122.597 4.368 RESID 80 (E): HA 4.049 4.049 4.402 -0.353 RESID 80 (E): CA 58.328 58.328 56.400 1.928 RESID 80 (E): CB 31.287 31.287 28.648 2.639 RESID 80 (E): H 8.015 8.015 8.764 -0.749 N HA C CA CB H RESID 3 (L): -0.100 0.014 ----- -0.012 0.221 -0.168 RESID 4 (P): ----- -0.113 ----- 0.712 -0.996 ----- RESID 5 (I): 3.978 -0.477 ----- 0.377 1.157 0.620 RESID 6 (I): -0.144 0.169 ----- -0.790 0.006 -0.019 RESID 7 (V): -0.424 0.195 ----- 0.169 0.329 -0.005 RESID 8 (K): -0.340 0.046 ----- 0.480 1.183 0.447 RESID 9 (W): -2.677 0.302 ----- 0.976 0.757 0.380 RESID 10 (G): 0.797 ----- ----- 1.897 ----- 0.151 RESID 11 (G): -0.586 ----- ----- 0.046 ----- 0.408 RESID 12 (Q): 0.466 -0.162 ----- -0.045 0.156 0.013 RESID 13 (E): 1.139 0.027 ----- 0.308 -0.294 -0.207 RESID 14 (Y): 1.320 -0.180 ----- 0.455 -0.748 0.561 RESID 15 (S): -0.789 0.123 ----- 0.042 -0.532 -0.039 RESID 16 (V): 3.062 -0.157 ----- 0.002 -0.414 0.238 RESID 17 (T): -3.730 -0.170 ----- 0.813 1.227 0.084 RESID 18 (T): -8.805 0.014 ----- -1.230 0.166 -1.303 RESID 19 (L): -0.163 0.252 ----- -0.022 -0.077 0.598 RESID 20 (S): 2.489 -0.068 ----- 0.215 1.334 0.889 RESID 21 (E): -5.886 -0.255 ----- -0.068 1.592 -0.696 RESID 22 (D): -2.767 0.067 ----- -0.076 1.713 -0.488 RESID 23 (D): 1.486 -0.124 ----- 1.447 0.526 -0.771 RESID 24 (T): -1.601 0.522 ----- 0.755 2.465 1.838 RESID 25 (V): -1.590 -0.446 ----- 1.038 0.853 -0.454 RESID 26 (L): 0.899 -0.134 ----- 0.020 0.369 1.287 RESID 27 (D): -0.029 -0.171 ----- 1.613 0.191 -0.774 RESID 28 (L): 2.172 -0.112 ----- 1.034 -1.138 0.454 RESID 29 (K): -0.480 0.565 ----- -0.777 2.142 -0.045 RESID 30 (Q): 0.478 -0.104 ----- 1.089 -0.220 0.984 RESID 31 (F): 1.488 -0.093 ----- 1.509 -0.264 0.604 RESID 32 (L): 0.136 -0.318 ----- -0.444 -0.027 0.363 RESID 33 (K): 7.190 -0.075 ----- 0.954 0.150 -0.282 RESID 34 (T): 2.391 -0.314 ----- 1.221 -0.145 0.191 RESID 35 (L): -2.565 -0.095 ----- -0.010 1.488 -0.804 RESID 36 (T): -4.768 -0.336 ----- 0.724 2.094 0.081 RESID 37 (G): 0.839 ----- ----- 1.156 ----- 0.578 RESID 38 (V): 2.766 -0.364 ----- 2.045 -1.747 -0.130 RESID 39 (L): 4.978 -0.432 ----- 1.086 0.527 0.360 RESID 40 (P): ----- -0.732 ----- 2.264 0.344 ----- RESID 41 (E): -3.229 -0.006 ----- 0.290 -0.625 1.104 RESID 42 (R): 2.265 -0.127 ----- -1.371 -0.714 0.381 RESID 43 (Q): -0.276 -0.549 ----- 1.809 0.140 -0.756 RESID 44 (K): 2.960 -0.276 ----- 1.035 -0.642 -0.148 RESID 45 (L): 0.819 0.683 ----- -1.508 0.885 -0.007 RESID 46 (L): -1.085 -0.018 ----- -1.119 0.761 0.848 RESID 47 (G): 2.129 ----- ----- 0.855 ----- -0.074 RESID 48 (L): 2.255 0.372 ----- -2.460 -0.745 0.154 RESID 49 (K): 6.709 0.291 ----- 0.824 2.686 1.331 RESID 50 (V): -1.694 -0.186 ----- 0.683 -0.853 0.408 RESID 51 (K): 2.429 -0.137 ----- 0.392 -0.427 0.322 RESID 52 (G): -1.057 ----- ----- 0.688 ----- 0.320 RESID 53 (K): -0.530 0.177 ----- 0.615 1.321 -0.046 RESID 54 (P): ----- 0.157 ----- -0.412 0.234 ----- RESID 55 (A): 5.345 0.144 ----- -0.226 2.240 0.140 RESID 56 (E): 3.435 0.183 ----- -3.020 1.036 -0.505 RESID 57 (N): 6.064 -0.472 ----- 1.459 0.472 0.571 RESID 58 (D): -8.004 -0.043 ----- -1.618 -0.092 -0.379 RESID 59 (V): 2.032 -0.418 ----- 1.756 -0.045 -0.251 RESID 60 (K): 0.754 -0.111 ----- 0.691 -0.560 0.075 RESID 61 (L): -0.413 -0.215 ----- -0.408 -0.895 0.573 RESID 62 (G): 1.315 ----- ----- 1.155 ----- 0.825 RESID 63 (A): -2.230 0.002 ----- -0.869 0.276 0.049 RESID 64 (L): 0.114 -0.107 ----- -0.065 -0.143 -0.310 RESID 65 (K): 1.139 -0.034 ----- 0.156 0.200 0.090 RESID 66 (L): -0.890 -0.195 ----- 0.453 -0.207 0.885 RESID 67 (K): -1.084 0.085 ----- -1.493 -0.369 -0.227 RESID 68 (P): ----- -0.529 ----- -0.736 0.025 ----- RESID 69 (N): 0.489 -0.617 ----- 1.362 -0.485 0.823 RESID 70 (T): -0.485 -0.130 ----- 0.694 1.360 -0.053 RESID 71 (K): -1.136 0.096 ----- -0.180 -0.438 -0.177 RESID 72 (I): -0.183 0.126 ----- 0.412 1.539 0.703 RESID 73 (M): -2.754 0.021 ----- -0.325 0.102 -0.360 RESID 74 (M): 3.202 0.339 ----- -0.229 1.046 0.189 RESID 75 (M): 0.250 0.069 ----- -0.134 1.625 0.718 RESID 76 (G): -0.957 ----- ----- 0.700 ----- -0.063 RESID 77 (T): -1.201 0.136 ----- 0.248 0.994 -0.025 RESID 78 (R): -2.043 -0.019 ----- 0.299 0.798 0.377 RESID 79 (E): 1.950 0.131 ----- -0.237 0.625 -0.182 RESID 80 (E): 4.368 -0.353 ----- 1.928 2.639 -0.749 DATA CS_STAT_INFO N RMS: 2.864 ppm Count: 75 Average Difference: -0.318 +/- 2.866 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 86 Average Difference: 0.055 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 79 Average Difference: -0.311 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 1.028 ppm Count: 72 Average Difference: -0.388 +/- 0.958 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 75 Average Difference: -0.155 +/- 0.554 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 123.745 2.269 RESID 2 (A): HA 4.033 4.033 4.494 -0.461 RESID 2 (A): CA 53.215 53.215 51.737 1.478 RESID 2 (A): CB 19.376 19.376 19.681 -0.305 RESID 2 (A): H 8.410 8.410 8.320 0.090 RESID 3 (L): N 123.255 123.255 124.083 -0.828 RESID 3 (L): HA 4.646 4.646 4.622 0.024 RESID 3 (L): CA 51.817 51.817 52.118 -0.301 RESID 3 (L): CB 43.557 43.557 43.355 0.202 RESID 3 (L): H 8.271 8.271 8.509 -0.238 RESID 4 (P): HA 4.606 4.606 4.550 0.056 RESID 4 (P): CA 63.240 63.240 62.414 0.826 RESID 4 (P): CB 32.070 32.070 32.728 -0.658 RESID 5 (I): N 122.161 122.161 118.034 4.127 RESID 5 (I): HA 4.359 4.359 4.836 -0.477 RESID 5 (I): CA 60.833 60.833 60.471 0.362 RESID 5 (I): CB 43.943 43.943 42.733 1.210 RESID 5 (I): H 8.317 8.317 7.688 0.629 RESID 6 (I): N 125.649 125.649 126.000 -0.351 RESID 6 (I): HA 4.921 4.921 4.708 0.213 RESID 6 (I): CA 59.865 59.865 60.814 -0.949 RESID 6 (I): CB 40.264 40.264 40.358 -0.094 RESID 6 (I): H 8.408 8.408 8.560 -0.152 RESID 7 (V): N 125.741 125.741 126.700 -0.959 RESID 7 (V): HA 4.930 4.930 4.602 0.328 RESID 7 (V): CA 60.363 60.363 60.462 -0.099 RESID 7 (V): CB 34.759 34.759 35.104 -0.345 RESID 7 (V): H 9.155 9.155 9.129 0.026 RESID 8 (K): N 128.098 128.098 128.628 -0.530 RESID 8 (K): HA 5.232 5.232 5.189 0.043 RESID 8 (K): CA 55.275 55.275 54.774 0.501 RESID 8 (K): CB 34.935 34.935 34.016 0.919 RESID 8 (K): H 9.174 9.174 8.759 0.415 RESID 9 (W): N 125.952 125.952 128.495 -2.543 RESID 9 (W): HA 5.185 5.185 4.878 0.307 RESID 9 (W): CA 57.734 57.734 56.739 0.995 RESID 9 (W): CB 31.561 31.561 30.855 0.706 RESID 9 (W): H 8.844 8.844 8.477 0.367 RESID 10 (G): N 117.044 117.044 116.284 0.760 RESID 10 (G): CA 47.101 47.101 44.901 2.200 RESID 10 (G): H 8.683 8.683 8.542 0.141 RESID 11 (G): N 109.364 109.364 109.336 0.028 RESID 11 (G): CA 45.460 45.460 45.465 -0.005 RESID 11 (G): H 8.600 8.600 8.181 0.419 RESID 12 (Q): N 119.388 119.388 118.871 0.517 RESID 12 (Q): HA 4.483 4.483 4.633 -0.150 RESID 12 (Q): CA 54.502 54.502 54.476 0.026 RESID 12 (Q): CB 32.178 32.178 31.971 0.207 RESID 12 (Q): H 7.865 7.865 7.847 0.018 RESID 13 (E): N 119.756 119.756 118.595 1.161 RESID 13 (E): HA 4.880 4.880 4.838 0.042 RESID 13 (E): CA 55.655 55.655 55.337 0.318 RESID 13 (E): CB 32.306 32.306 32.613 -0.307 RESID 13 (E): H 8.172 8.172 8.372 -0.200 RESID 14 (Y): N 122.812 122.812 121.485 1.327 RESID 14 (Y): HA 4.601 4.601 4.809 -0.208 RESID 14 (Y): CA 57.246 57.246 56.845 0.401 RESID 14 (Y): CB 40.544 40.544 41.320 -0.776 RESID 14 (Y): H 9.381 9.381 8.842 0.539 RESID 15 (S): N 118.339 118.339 119.410 -1.071 RESID 15 (S): HA 4.747 4.747 4.719 0.028 RESID 15 (S): CA 58.099 58.099 57.988 0.111 RESID 15 (S): CB 63.394 63.394 63.968 -0.574 RESID 15 (S): H 8.802 8.802 8.811 -0.009 RESID 16 (V): N 128.611 128.611 125.024 3.587 RESID 16 (V): HA 4.205 4.205 4.372 -0.167 RESID 16 (V): CA 62.344 62.344 62.363 -0.019 RESID 16 (V): CB 32.528 32.528 32.962 -0.434 RESID 16 (V): H 9.005 9.005 8.778 0.227 RESID 17 (T): N 116.170 116.170 117.996 -1.826 RESID 17 (T): HA 4.533 4.533 4.653 -0.120 RESID 17 (T): CA 62.331 62.331 61.808 0.523 RESID 17 (T): CB 70.040 70.040 69.174 0.867 RESID 17 (T): H 8.746 8.746 8.559 0.187 RESID 18 (T): N 107.517 107.517 116.215 -8.698 RESID 18 (T): HA 4.173 4.173 4.157 0.016 RESID 18 (T): CA 61.772 61.772 62.948 -1.176 RESID 18 (T): CB 69.121 69.121 68.909 0.213 RESID 18 (T): H 6.812 6.812 8.043 -1.231 RESID 19 (L): N 123.019 123.019 122.850 0.169 RESID 19 (L): HA 4.583 4.583 4.341 0.242 RESID 19 (L): CA 54.180 54.180 54.127 0.053 RESID 19 (L): CB 42.711 42.711 42.900 -0.189 RESID 19 (L): H 8.388 8.388 7.725 0.663 RESID 20 (S): N 117.870 117.870 115.251 2.619 RESID 20 (S): HA 4.863 4.863 4.932 -0.069 RESID 20 (S): CA 56.832 56.832 56.618 0.214 RESID 20 (S): CB 67.845 67.845 66.462 1.383 RESID 20 (S): H 9.714 9.714 8.809 0.905 RESID 21 (E): N 116.130 116.130 120.779 -4.649 RESID 21 (E): HA 3.740 3.740 3.998 -0.258 RESID 21 (E): CA 59.134 59.134 59.299 -0.165 RESID 21 (E): CB 30.854 30.854 29.166 1.688 RESID 21 (E): H 8.491 8.491 9.145 -0.654 RESID 22 (D): N 115.741 115.741 118.703 -2.962 RESID 22 (D): HA 4.650 4.650 4.558 0.092 RESID 22 (D): CA 55.156 55.156 55.445 -0.289 RESID 22 (D): CB 42.579 42.579 40.644 1.935 RESID 22 (D): H 7.936 7.936 8.449 -0.513 RESID 23 (D): N 119.945 119.945 118.646 1.299 RESID 23 (D): HA 4.841 4.841 4.796 0.045 RESID 23 (D): CA 55.223 55.223 53.832 1.391 RESID 23 (D): CB 42.782 42.782 42.384 0.398 RESID 23 (D): H 7.313 7.313 8.010 -0.697 RESID 24 (T): N 107.918 107.918 109.519 -1.601 RESID 24 (T): HA 5.328 5.328 4.789 0.539 RESID 24 (T): CA 60.989 60.989 60.118 0.871 RESID 24 (T): CB 74.287 74.287 72.093 2.195 RESID 24 (T): H 9.630 9.630 7.839 1.791 RESID 25 (V): N 120.192 120.192 121.298 -1.106 RESID 25 (V): HA 3.334 3.334 3.741 -0.407 RESID 25 (V): CA 67.626 67.626 67.120 0.506 RESID 25 (V): CB 32.149 32.149 31.291 0.858 RESID 25 (V): H 8.260 8.260 8.555 -0.295 RESID 26 (L): N 119.941 119.941 117.968 1.973 RESID 26 (L): HA 3.872 3.872 4.025 -0.153 RESID 26 (L): CA 58.592 58.592 58.160 0.432 RESID 26 (L): CB 41.716 41.716 41.152 0.564 RESID 26 (L): H 8.523 8.523 7.344 1.179 RESID 27 (D): N 118.322 118.322 118.709 -0.387 RESID 27 (D): HA 4.273 4.273 4.420 -0.147 RESID 27 (D): CA 58.663 58.663 56.847 1.816 RESID 27 (D): CB 40.931 40.931 40.548 0.383 RESID 27 (D): H 7.581 7.581 8.308 -0.727 RESID 28 (L): N 122.021 122.021 120.159 1.862 RESID 28 (L): HA 4.083 4.083 4.204 -0.121 RESID 28 (L): CA 58.772 58.772 57.592 1.181 RESID 28 (L): CB 41.225 41.225 42.404 -1.179 RESID 28 (L): H 7.837 7.837 7.437 0.400 RESID 29 (K): N 119.086 119.086 119.610 -0.524 RESID 29 (K): HA 4.520 4.520 3.944 0.576 RESID 29 (K): CA 59.787 59.787 60.640 -0.853 RESID 29 (K): CB 34.297 34.297 32.168 2.129 RESID 29 (K): H 8.467 8.467 8.565 -0.098 RESID 30 (Q): N 119.268 119.268 118.770 0.498 RESID 30 (Q): HA 3.932 3.932 4.039 -0.107 RESID 30 (Q): CA 59.663 59.663 58.571 1.092 RESID 30 (Q): CB 27.806 27.806 28.026 -0.220 RESID 30 (Q): H 9.049 9.049 7.991 1.058 RESID 31 (F): N 121.690 121.690 120.312 1.378 RESID 31 (F): HA 4.218 4.218 4.300 -0.082 RESID 31 (F): CA 61.967 61.967 60.514 1.452 RESID 31 (F): CB 39.374 39.374 39.612 -0.238 RESID 31 (F): H 8.039 8.039 7.433 0.606 RESID 32 (L): N 118.232 118.232 118.079 0.153 RESID 32 (L): HA 3.637 3.637 3.941 -0.304 RESID 32 (L): CA 57.708 57.708 58.183 -0.475 RESID 32 (L): CB 41.270 41.270 41.304 -0.034 RESID 32 (L): H 8.776 8.776 8.424 0.352 RESID 33 (K): N 125.920 125.920 118.933 6.987 RESID 33 (K): HA 3.802 3.802 3.881 -0.079 RESID 33 (K): CA 60.116 60.116 59.102 1.014 RESID 33 (K): CB 31.701 31.701 31.487 0.214 RESID 33 (K): H 8.237 8.237 8.466 -0.229 RESID 34 (T): N 114.544 114.544 112.009 2.535 RESID 34 (T): HA 3.773 3.773 4.068 -0.295 RESID 34 (T): CA 65.749 65.749 63.873 1.876 RESID 34 (T): CB 68.620 68.620 68.717 -0.097 RESID 34 (T): H 7.281 7.281 7.089 0.192 RESID 35 (L): N 117.590 117.590 120.308 -2.718 RESID 35 (L): HA 4.018 4.018 4.089 -0.071 RESID 35 (L): CA 57.015 57.015 57.092 -0.077 RESID 35 (L): CB 44.003 44.003 42.603 1.400 RESID 35 (L): H 6.752 6.752 7.610 -0.858 RESID 36 (T): N 104.865 104.865 109.911 -5.046 RESID 36 (T): HA 3.967 3.967 4.333 -0.366 RESID 36 (T): CA 62.756 62.756 62.002 0.754 RESID 36 (T): CB 72.343 72.343 70.265 2.078 RESID 36 (T): H 7.675 7.675 7.632 0.043 RESID 37 (G): N 109.795 109.795 108.984 0.811 RESID 37 (G): CA 45.559 45.559 44.347 1.212 RESID 37 (G): H 7.971 7.971 7.409 0.562 RESID 38 (V): N 122.557 122.557 119.813 2.744 RESID 38 (V): HA 3.638 3.638 4.053 -0.415 RESID 38 (V): CA 62.437 62.437 60.426 2.011 RESID 38 (V): CB 31.390 31.390 33.255 -1.865 RESID 38 (V): H 7.533 7.533 7.583 -0.050 RESID 39 (L): N 127.828 127.828 122.607 5.221 RESID 39 (L): HA 3.994 3.994 4.424 -0.430 RESID 39 (L): CA 54.437 54.437 53.327 1.110 RESID 39 (L): CB 40.557 40.557 40.047 0.510 RESID 39 (L): H 8.634 8.634 8.285 0.349 RESID 40 (P): HA 3.839 3.839 4.560 -0.721 RESID 40 (P): CA 66.989 66.989 64.729 2.260 RESID 40 (P): CB 32.322 32.322 31.980 0.342 RESID 41 (E): N 114.752 114.752 118.007 -3.255 RESID 41 (E): HA 4.071 4.071 4.071 0.000 RESID 41 (E): CA 58.938 58.938 58.607 0.331 RESID 41 (E): CB 28.824 28.824 29.465 -0.641 RESID 41 (E): H 9.746 9.746 8.659 1.087 RESID 42 (R): N 118.145 118.145 115.950 2.195 RESID 42 (R): HA 4.315 4.315 4.420 -0.105 RESID 42 (R): CA 55.448 55.448 56.833 -1.385 RESID 42 (R): CB 31.105 31.105 31.843 -0.738 RESID 42 (R): H 7.938 7.938 7.554 0.384 RESID 43 (Q): N 118.250 118.250 118.377 -0.127 RESID 43 (Q): HA 4.251 4.251 4.760 -0.509 RESID 43 (Q): CA 56.537 56.537 54.669 1.868 RESID 43 (Q): CB 30.992 30.992 30.873 0.119 RESID 43 (Q): H 7.034 7.034 7.783 -0.749 RESID 44 (K): N 122.693 122.693 119.818 2.875 RESID 44 (K): HA 4.464 4.464 4.724 -0.260 RESID 44 (K): CA 55.552 55.552 54.525 1.027 RESID 44 (K): CB 34.325 34.325 34.875 -0.550 RESID 44 (K): H 8.806 8.806 8.814 -0.008 RESID 45 (L): N 124.806 124.806 124.159 0.647 RESID 45 (L): HA 4.943 4.943 4.235 0.708 RESID 45 (L): CA 53.542 53.542 55.089 -1.547 RESID 45 (L): CB 41.821 41.821 40.910 0.911 RESID 45 (L): H 8.704 8.704 8.708 -0.004 RESID 46 (L): N 124.709 124.709 126.056 -1.347 RESID 46 (L): HA 4.358 4.358 4.359 -0.001 RESID 46 (L): CA 55.759 55.759 56.958 -1.199 RESID 46 (L): CB 42.526 42.526 41.684 0.842 RESID 46 (L): H 8.751 8.751 7.862 0.889 RESID 47 (G): N 109.276 109.276 106.993 2.283 RESID 47 (G): CA 45.560 45.560 44.721 0.839 RESID 47 (G): H 8.300 8.300 8.385 -0.085 RESID 48 (L): N 119.707 119.707 117.297 2.410 RESID 48 (L): HA 4.590 4.590 4.192 0.398 RESID 48 (L): CA 53.945 53.945 56.491 -2.546 RESID 48 (L): CB 41.414 41.414 42.128 -0.714 RESID 48 (L): H 7.581 7.581 7.386 0.195 RESID 49 (K): N 124.527 124.527 117.881 6.646 RESID 49 (K): HA 4.852 4.852 4.591 0.261 RESID 49 (K): CA 55.663 55.663 54.981 0.681 RESID 49 (K): CB 37.581 37.581 34.565 3.016 RESID 49 (K): H 8.606 8.606 7.331 1.275 RESID 50 (V): N 119.184 119.184 121.284 -2.100 RESID 50 (V): HA 4.113 4.113 4.285 -0.172 RESID 50 (V): CA 61.865 61.865 61.185 0.680 RESID 50 (V): CB 34.734 34.734 35.458 -0.724 RESID 50 (V): H 8.799 8.799 8.667 0.132 RESID 51 (K): N 127.069 127.069 124.786 2.283 RESID 51 (K): HA 3.824 3.824 3.988 -0.164 RESID 51 (K): CA 57.407 57.407 56.911 0.496 RESID 51 (K): CB 30.655 30.655 30.805 -0.150 RESID 51 (K): H 9.451 9.451 9.131 0.320 RESID 52 (G): N 102.671 102.671 104.624 -1.953 RESID 52 (G): CA 45.810 45.810 44.998 0.812 RESID 52 (G): H 8.512 8.512 8.257 0.255 RESID 53 (K): N 121.307 121.307 121.797 -0.490 RESID 53 (K): HA 4.829 4.829 4.652 0.177 RESID 53 (K): CA 53.616 53.616 53.333 0.283 RESID 53 (K): CB 33.940 33.940 32.179 1.761 RESID 53 (K): H 7.781 7.781 7.889 -0.108 RESID 54 (P): HA 4.376 4.376 4.296 0.080 RESID 54 (P): CA 63.817 63.817 64.173 -0.356 RESID 54 (P): CB 32.151 32.151 31.904 0.247 RESID 55 (A): N 125.654 125.654 118.578 7.076 RESID 55 (A): HA 4.138 4.138 3.933 0.205 RESID 55 (A): CA 52.664 52.664 52.907 -0.243 RESID 55 (A): CB 20.044 20.044 17.887 2.157 RESID 55 (A): H 8.114 8.114 8.100 0.014 RESID 56 (E): N 122.313 122.313 118.230 4.083 RESID 56 (E): HA 4.215 4.215 4.044 0.171 RESID 56 (E): CA 56.089 56.089 59.258 -3.169 RESID 56 (E): CB 31.086 31.086 30.207 0.878 RESID 56 (E): H 8.179 8.179 8.624 -0.445 RESID 57 (N): N 115.140 115.140 109.871 5.269 RESID 57 (N): HA 4.229 4.229 4.699 -0.470 RESID 57 (N): CA 55.199 55.199 53.970 1.229 RESID 57 (N): CB 39.227 39.227 38.646 0.581 RESID 57 (N): H 8.504 8.504 7.978 0.526 RESID 58 (D): N 112.832 112.832 119.892 -7.060 RESID 58 (D): HA 4.488 4.488 4.574 -0.086 RESID 58 (D): CA 53.608 53.608 55.022 -1.414 RESID 58 (D): CB 40.304 40.304 40.476 -0.172 RESID 58 (D): H 8.198 8.198 8.597 -0.399 RESID 59 (V): N 122.073 122.073 119.185 2.888 RESID 59 (V): HA 3.593 3.593 4.110 -0.517 RESID 59 (V): CA 63.840 63.840 60.990 2.850 RESID 59 (V): CB 32.322 32.322 33.092 -0.770 RESID 59 (V): H 7.353 7.353 7.482 -0.129 RESID 60 (K): N 125.064 125.064 124.038 1.026 RESID 60 (K): HA 4.447 4.447 4.544 -0.097 RESID 60 (K): CA 56.185 56.185 55.508 0.677 RESID 60 (K): CB 33.105 33.105 33.541 -0.436 RESID 60 (K): H 8.339 8.339 8.282 0.057 RESID 61 (L): N 121.612 121.612 122.739 -1.127 RESID 61 (L): HA 3.776 3.776 3.997 -0.221 RESID 61 (L): CA 57.987 57.987 57.927 0.060 RESID 61 (L): CB 40.832 40.832 41.723 -0.891 RESID 61 (L): H 9.423 9.423 8.896 0.527 RESID 62 (G): N 104.008 104.008 103.423 0.585 RESID 62 (G): CA 46.772 46.772 45.693 1.079 RESID 62 (G): H 9.107 9.107 7.925 1.182 RESID 63 (A): N 122.025 122.025 122.412 -0.387 RESID 63 (A): HA 4.273 4.273 4.434 -0.161 RESID 63 (A): CA 53.421 53.421 53.198 0.223 RESID 63 (A): CB 18.816 18.816 18.996 -0.180 RESID 63 (A): H 7.755 7.755 7.634 0.121 RESID 64 (L): N 115.454 115.454 115.710 -0.256 RESID 64 (L): HA 4.068 4.068 4.262 -0.194 RESID 64 (L): CA 55.567 55.567 55.018 0.549 RESID 64 (L): CB 42.136 42.136 42.274 -0.138 RESID 64 (L): H 7.214 7.214 7.301 -0.087 RESID 65 (K): N 114.830 114.830 114.567 0.263 RESID 65 (K): HA 3.838 3.838 3.902 -0.064 RESID 65 (K): CA 56.737 56.737 56.713 0.024 RESID 65 (K): CB 29.307 29.307 29.310 -0.003 RESID 65 (K): H 7.642 7.642 7.723 -0.081 RESID 66 (L): N 119.305 119.305 120.134 -0.829 RESID 66 (L): HA 4.163 4.163 4.308 -0.145 RESID 66 (L): CA 54.847 54.847 54.411 0.436 RESID 66 (L): CB 42.712 42.712 43.172 -0.460 RESID 66 (L): H 8.516 8.516 7.735 0.781 RESID 67 (K): N 121.480 121.480 123.091 -1.611 RESID 67 (K): HA 4.497 4.497 4.396 0.101 RESID 67 (K): CA 54.152 54.152 55.733 -1.581 RESID 67 (K): CB 31.999 31.999 32.222 -0.223 RESID 67 (K): H 7.955 7.955 8.127 -0.172 RESID 68 (P): HA 4.169 4.169 4.677 -0.508 RESID 68 (P): CA 64.389 64.389 65.123 -0.734 RESID 68 (P): CB 32.214 32.214 32.297 -0.083 RESID 69 (N): N 115.414 115.414 116.266 -0.852 RESID 69 (N): HA 3.962 3.962 4.618 -0.656 RESID 69 (N): CA 55.021 55.021 53.894 1.127 RESID 69 (N): CB 37.047 37.047 37.991 -0.944 RESID 69 (N): H 8.966 8.966 8.272 0.694 RESID 70 (T): N 115.426 115.426 117.614 -2.188 RESID 70 (T): HA 3.949 3.949 4.141 -0.192 RESID 70 (T): CA 65.247 65.247 64.391 0.856 RESID 70 (T): CB 70.132 70.132 69.558 0.574 RESID 70 (T): H 7.712 7.712 7.767 -0.055 RESID 71 (K): N 124.603 124.603 125.009 -0.406 RESID 71 (K): HA 5.179 5.179 5.036 0.143 RESID 71 (K): CA 55.340 55.340 55.354 -0.014 RESID 71 (K): CB 33.729 33.729 34.107 -0.378 RESID 71 (K): H 8.284 8.284 8.275 0.009 RESID 72 (I): N 123.505 123.505 123.670 -0.165 RESID 72 (I): HA 4.511 4.511 4.382 0.129 RESID 72 (I): CA 59.636 59.636 59.235 0.401 RESID 72 (I): CB 40.827 40.827 39.446 1.381 RESID 72 (I): H 9.142 9.142 8.460 0.682 RESID 73 (M): N 123.090 123.090 125.818 -2.728 RESID 73 (M): HA 5.122 5.122 5.111 0.011 RESID 73 (M): CA 54.949 54.949 55.236 -0.287 RESID 73 (M): CB 35.143 35.143 35.050 0.093 RESID 73 (M): H 8.556 8.556 8.895 -0.339 RESID 74 (M): N 124.481 124.481 120.893 3.588 RESID 74 (M): HA 5.288 5.288 4.970 0.318 RESID 74 (M): CA 54.862 54.862 55.134 -0.272 RESID 74 (M): CB 36.294 36.294 35.771 0.523 RESID 74 (M): H 8.924 8.924 8.664 0.260 RESID 75 (M): N 123.963 123.963 122.778 1.185 RESID 75 (M): HA 5.093 5.093 5.027 0.066 RESID 75 (M): CA 54.265 54.265 54.349 -0.084 RESID 75 (M): CB 35.566 35.566 34.818 0.748 RESID 75 (M): H 9.112 9.112 8.756 0.356 RESID 76 (G): N 109.773 109.773 110.736 -0.963 RESID 76 (G): CA 45.901 45.901 45.110 0.791 RESID 76 (G): H 8.711 8.711 8.742 -0.031 RESID 77 (T): N 113.345 113.345 115.267 -1.922 RESID 77 (T): HA 4.787 4.787 4.650 0.137 RESID 77 (T): CA 60.728 60.728 60.174 0.554 RESID 77 (T): CB 71.481 71.481 70.100 1.381 RESID 77 (T): H 8.280 8.280 8.214 0.066 RESID 78 (R): N 122.844 122.844 126.491 -3.647 RESID 78 (R): HA 4.148 4.148 4.520 -0.372 RESID 78 (R): CA 56.881 56.881 54.822 2.059 RESID 78 (R): CB 31.607 31.607 31.149 0.458 RESID 78 (R): H 8.852 8.852 8.321 0.531 RESID 79 (E): N 122.181 122.181 121.618 0.563 RESID 79 (E): HA 4.206 4.206 4.124 0.082 RESID 79 (E): CA 57.007 57.007 56.616 0.391 RESID 79 (E): CB 30.764 30.764 30.156 0.608 RESID 79 (E): H 8.300 8.300 8.445 -0.145 RESID 80 (E): N 126.965 126.965 120.814 6.151 RESID 80 (E): HA 4.049 4.049 4.471 -0.422 RESID 80 (E): CA 58.328 58.328 56.173 2.155 RESID 80 (E): CB 31.287 31.287 28.898 2.389 RESID 80 (E): H 8.015 8.015 8.587 -0.572 N HA C CA CB H RESID 3 (L): -0.828 0.024 ----- -0.301 0.202 -0.238 RESID 4 (P): ----- 0.056 ----- 0.826 -0.658 ----- RESID 5 (I): 4.127 -0.477 ----- 0.362 1.210 0.629 RESID 6 (I): -0.351 0.213 ----- -0.949 -0.094 -0.152 RESID 7 (V): -0.959 0.328 ----- -0.099 -0.345 0.026 RESID 8 (K): -0.530 0.043 ----- 0.501 0.919 0.415 RESID 9 (W): -2.543 0.307 ----- 0.995 0.706 0.367 RESID 10 (G): 0.760 ----- ----- 2.200 ----- 0.141 RESID 11 (G): 0.028 ----- ----- -0.005 ----- 0.419 RESID 12 (Q): 0.517 -0.150 ----- 0.026 0.207 0.018 RESID 13 (E): 1.161 0.042 ----- 0.318 -0.307 -0.200 RESID 14 (Y): 1.327 -0.208 ----- 0.401 -0.776 0.539 RESID 15 (S): -1.071 0.028 ----- 0.111 -0.574 -0.009 RESID 16 (V): 3.587 -0.167 ----- -0.019 -0.434 0.227 RESID 17 (T): -1.826 -0.120 ----- 0.523 0.867 0.187 RESID 18 (T): -8.698 0.016 ----- -1.176 0.213 -1.231 RESID 19 (L): 0.169 0.242 ----- 0.053 -0.189 0.663 RESID 20 (S): 2.619 -0.069 ----- 0.214 1.383 0.905 RESID 21 (E): -4.649 -0.258 ----- -0.165 1.688 -0.654 RESID 22 (D): -2.962 0.092 ----- -0.289 1.935 -0.513 RESID 23 (D): 1.299 0.045 ----- 1.391 0.398 -0.697 RESID 24 (T): -1.601 0.539 ----- 0.871 2.195 1.791 RESID 25 (V): -1.106 -0.407 ----- 0.506 0.858 -0.295 RESID 26 (L): 1.973 -0.153 ----- 0.432 0.564 1.179 RESID 27 (D): -0.387 -0.147 ----- 1.816 0.383 -0.727 RESID 28 (L): 1.862 -0.121 ----- 1.181 -1.179 0.400 RESID 29 (K): -0.524 0.576 ----- -0.853 2.129 -0.098 RESID 30 (Q): 0.498 -0.107 ----- 1.092 -0.220 1.058 RESID 31 (F): 1.378 -0.082 ----- 1.452 -0.238 0.606 RESID 32 (L): 0.153 -0.304 ----- -0.475 -0.034 0.352 RESID 33 (K): 6.987 -0.079 ----- 1.014 0.214 -0.229 RESID 34 (T): 2.535 -0.295 ----- 1.876 -0.097 0.192 RESID 35 (L): -2.718 -0.071 ----- -0.077 1.400 -0.858 RESID 36 (T): -5.046 -0.366 ----- 0.754 2.078 0.043 RESID 37 (G): 0.811 ----- ----- 1.212 ----- 0.562 RESID 38 (V): 2.744 -0.415 ----- 2.011 -1.865 -0.050 RESID 39 (L): 5.221 -0.430 ----- 1.110 0.510 0.349 RESID 40 (P): ----- -0.721 ----- 2.260 0.342 ----- RESID 41 (E): -3.255 0.000 ----- 0.331 -0.641 1.087 RESID 42 (R): 2.195 -0.105 ----- -1.385 -0.738 0.384 RESID 43 (Q): -0.127 -0.509 ----- 1.868 0.119 -0.749 RESID 44 (K): 2.875 -0.260 ----- 1.027 -0.550 -0.008 RESID 45 (L): 0.647 0.708 ----- -1.547 0.911 -0.004 RESID 46 (L): -1.347 -0.001 ----- -1.199 0.842 0.889 RESID 47 (G): 2.283 ----- ----- 0.839 ----- -0.085 RESID 48 (L): 2.410 0.398 ----- -2.546 -0.714 0.195 RESID 49 (K): 6.646 0.261 ----- 0.681 3.016 1.275 RESID 50 (V): -2.100 -0.172 ----- 0.680 -0.724 0.132 RESID 51 (K): 2.283 -0.164 ----- 0.496 -0.150 0.320 RESID 52 (G): -1.953 ----- ----- 0.812 ----- 0.255 RESID 53 (K): -0.490 0.177 ----- 0.283 1.761 -0.108 RESID 54 (P): ----- 0.080 ----- -0.356 0.247 ----- RESID 55 (A): 7.076 0.205 ----- -0.243 2.157 0.014 RESID 56 (E): 4.083 0.171 ----- -3.169 0.878 -0.445 RESID 57 (N): 5.269 -0.470 ----- 1.229 0.581 0.526 RESID 58 (D): -7.060 -0.086 ----- -1.414 -0.172 -0.399 RESID 59 (V): 2.888 -0.517 ----- 2.850 -0.770 -0.129 RESID 60 (K): 1.026 -0.097 ----- 0.677 -0.436 0.057 RESID 61 (L): -1.127 -0.221 ----- 0.060 -0.891 0.527 RESID 62 (G): 0.585 ----- ----- 1.079 ----- 1.182 RESID 63 (A): -0.387 -0.161 ----- 0.223 -0.180 0.121 RESID 64 (L): -0.256 -0.194 ----- 0.549 -0.138 -0.087 RESID 65 (K): 0.263 -0.064 ----- 0.024 -0.003 -0.081 RESID 66 (L): -0.829 -0.145 ----- 0.436 -0.460 0.781 RESID 67 (K): -1.611 0.101 ----- -1.581 -0.223 -0.172 RESID 68 (P): ----- -0.508 ----- -0.734 -0.083 ----- RESID 69 (N): -0.852 -0.656 ----- 1.127 -0.944 0.694 RESID 70 (T): -2.188 -0.192 ----- 0.856 0.574 -0.055 RESID 71 (K): -0.406 0.143 ----- -0.014 -0.378 0.009 RESID 72 (I): -0.165 0.129 ----- 0.401 1.381 0.682 RESID 73 (M): -2.728 0.011 ----- -0.287 0.093 -0.339 RESID 74 (M): 3.588 0.318 ----- -0.272 0.523 0.260 RESID 75 (M): 1.185 0.066 ----- -0.084 0.748 0.356 RESID 76 (G): -0.963 ----- ----- 0.791 ----- -0.031 RESID 77 (T): -1.922 0.137 ----- 0.554 1.381 0.066 RESID 78 (R): -3.647 -0.372 ----- 2.059 0.458 0.531 RESID 79 (E): 0.563 0.082 ----- 0.391 0.608 -0.145 RESID 80 (E): 6.151 -0.422 ----- 2.155 2.389 -0.572 DATA CS_STAT_INFO N RMS: 2.924 ppm Count: 75 Average Difference: -0.331 +/- 2.924 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 86 Average Difference: 0.055 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 79 Average Difference: -0.383 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.004 ppm Count: 72 Average Difference: -0.327 +/- 0.956 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 75 Average Difference: -0.162 +/- 0.534 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 123.581 2.433 RESID 2 (A): HA 4.033 4.033 4.554 -0.521 RESID 2 (A): CA 53.215 53.215 51.573 1.642 RESID 2 (A): CB 19.376 19.376 19.834 -0.459 RESID 2 (A): H 8.410 8.410 8.282 0.128 RESID 3 (L): N 123.255 123.255 123.693 -0.438 RESID 3 (L): HA 4.646 4.646 4.605 0.041 RESID 3 (L): CA 51.817 51.817 52.213 -0.396 RESID 3 (L): CB 43.557 43.557 43.202 0.355 RESID 3 (L): H 8.271 8.271 8.469 -0.198 RESID 4 (P): HA 4.606 4.606 4.613 -0.007 RESID 4 (P): CA 63.240 63.240 62.360 0.880 RESID 4 (P): CB 32.070 32.070 32.794 -0.724 RESID 5 (I): N 122.161 122.161 118.147 4.014 RESID 5 (I): HA 4.359 4.359 4.841 -0.482 RESID 5 (I): CA 60.833 60.833 60.473 0.360 RESID 5 (I): CB 43.943 43.943 42.806 1.137 RESID 5 (I): H 8.317 8.317 7.699 0.618 RESID 6 (I): N 125.649 125.649 126.107 -0.458 RESID 6 (I): HA 4.921 4.921 4.732 0.189 RESID 6 (I): CA 59.865 59.865 60.837 -0.972 RESID 6 (I): CB 40.264 40.264 40.324 -0.060 RESID 6 (I): H 8.408 8.408 8.412 -0.004 RESID 7 (V): N 125.741 125.741 126.839 -1.098 RESID 7 (V): HA 4.930 4.930 4.608 0.322 RESID 7 (V): CA 60.363 60.363 60.457 -0.094 RESID 7 (V): CB 34.759 34.759 35.158 -0.399 RESID 7 (V): H 9.155 9.155 9.131 0.024 RESID 8 (K): N 128.098 128.098 128.744 -0.646 RESID 8 (K): HA 5.232 5.232 5.457 -0.225 RESID 8 (K): CA 55.275 55.275 54.539 0.736 RESID 8 (K): CB 34.935 34.935 34.331 0.604 RESID 8 (K): H 9.174 9.174 8.713 0.461 RESID 9 (W): N 125.952 125.952 128.314 -2.362 RESID 9 (W): HA 5.185 5.185 4.902 0.283 RESID 9 (W): CA 57.734 57.734 56.575 1.159 RESID 9 (W): CB 31.561 31.561 31.181 0.380 RESID 9 (W): H 8.844 8.844 8.454 0.390 RESID 10 (G): N 117.044 117.044 116.433 0.611 RESID 10 (G): CA 47.101 47.101 45.502 1.599 RESID 10 (G): H 8.683 8.683 8.592 0.091 RESID 11 (G): N 109.364 109.364 111.376 -2.012 RESID 11 (G): CA 45.460 45.460 45.059 0.401 RESID 11 (G): H 8.600 8.600 7.955 0.645 RESID 12 (Q): N 119.388 119.388 119.885 -0.497 RESID 12 (Q): HA 4.483 4.483 4.604 -0.121 RESID 12 (Q): CA 54.502 54.502 54.939 -0.437 RESID 12 (Q): CB 32.178 32.178 31.877 0.301 RESID 12 (Q): H 7.865 7.865 7.680 0.185 RESID 13 (E): N 119.756 119.756 121.741 -1.985 RESID 13 (E): HA 4.880 4.880 4.894 -0.014 RESID 13 (E): CA 55.655 55.655 55.364 0.291 RESID 13 (E): CB 32.306 32.306 31.743 0.563 RESID 13 (E): H 8.172 8.172 8.490 -0.318 RESID 14 (Y): N 122.812 122.812 121.952 0.860 RESID 14 (Y): HA 4.601 4.601 4.796 -0.195 RESID 14 (Y): CA 57.246 57.246 56.830 0.416 RESID 14 (Y): CB 40.544 40.544 41.587 -1.043 RESID 14 (Y): H 9.381 9.381 8.866 0.515 RESID 15 (S): N 118.339 118.339 118.965 -0.626 RESID 15 (S): HA 4.747 4.747 4.616 0.131 RESID 15 (S): CA 58.099 58.099 58.076 0.023 RESID 15 (S): CB 63.394 63.394 63.835 -0.441 RESID 15 (S): H 8.802 8.802 8.807 -0.005 RESID 16 (V): N 128.611 128.611 124.915 3.696 RESID 16 (V): HA 4.205 4.205 4.364 -0.159 RESID 16 (V): CA 62.344 62.344 62.397 -0.053 RESID 16 (V): CB 32.528 32.528 32.801 -0.273 RESID 16 (V): H 9.005 9.005 8.805 0.200 RESID 17 (T): N 116.170 116.170 118.706 -2.536 RESID 17 (T): HA 4.533 4.533 4.665 -0.132 RESID 17 (T): CA 62.331 62.331 61.765 0.566 RESID 17 (T): CB 70.040 70.040 68.677 1.363 RESID 17 (T): H 8.746 8.746 8.719 0.027 RESID 18 (T): N 107.517 107.517 115.730 -8.213 RESID 18 (T): HA 4.173 4.173 4.146 0.027 RESID 18 (T): CA 61.772 61.772 62.723 -0.951 RESID 18 (T): CB 69.121 69.121 68.839 0.282 RESID 18 (T): H 6.812 6.812 8.221 -1.409 RESID 19 (L): N 123.019 123.019 123.194 -0.175 RESID 19 (L): HA 4.583 4.583 4.502 0.081 RESID 19 (L): CA 54.180 54.180 54.639 -0.459 RESID 19 (L): CB 42.711 42.711 42.672 0.039 RESID 19 (L): H 8.388 8.388 7.698 0.690 RESID 20 (S): N 117.870 117.870 115.367 2.503 RESID 20 (S): HA 4.863 4.863 4.942 -0.079 RESID 20 (S): CA 56.832 56.832 56.809 0.023 RESID 20 (S): CB 67.845 67.845 66.517 1.328 RESID 20 (S): H 9.714 9.714 9.019 0.695 RESID 21 (E): N 116.130 116.130 122.354 -6.224 RESID 21 (E): HA 3.740 3.740 4.000 -0.260 RESID 21 (E): CA 59.134 59.134 59.639 -0.505 RESID 21 (E): CB 30.854 30.854 29.367 1.487 RESID 21 (E): H 8.491 8.491 8.851 -0.360 RESID 22 (D): N 115.741 115.741 117.215 -1.474 RESID 22 (D): HA 4.650 4.650 4.566 0.084 RESID 22 (D): CA 55.156 55.156 55.555 -0.399 RESID 22 (D): CB 42.579 42.579 41.140 1.439 RESID 22 (D): H 7.936 7.936 8.404 -0.468 RESID 23 (D): N 119.945 119.945 117.455 2.490 RESID 23 (D): HA 4.841 4.841 4.815 0.026 RESID 23 (D): CA 55.223 55.223 53.826 1.397 RESID 23 (D): CB 42.782 42.782 42.922 -0.140 RESID 23 (D): H 7.313 7.313 8.018 -0.705 RESID 24 (T): N 107.918 107.918 108.705 -0.787 RESID 24 (T): HA 5.328 5.328 4.785 0.543 RESID 24 (T): CA 60.989 60.989 60.183 0.806 RESID 24 (T): CB 74.287 74.287 72.189 2.098 RESID 24 (T): H 9.630 9.630 7.857 1.773 RESID 25 (V): N 120.192 120.192 121.564 -1.372 RESID 25 (V): HA 3.334 3.334 3.743 -0.409 RESID 25 (V): CA 67.626 67.626 66.861 0.765 RESID 25 (V): CB 32.149 32.149 31.349 0.800 RESID 25 (V): H 8.260 8.260 8.736 -0.476 RESID 26 (L): N 119.941 119.941 118.160 1.781 RESID 26 (L): HA 3.872 3.872 4.014 -0.142 RESID 26 (L): CA 58.592 58.592 58.318 0.274 RESID 26 (L): CB 41.716 41.716 41.213 0.503 RESID 26 (L): H 8.523 8.523 7.306 1.217 RESID 27 (D): N 118.322 118.322 118.632 -0.310 RESID 27 (D): HA 4.273 4.273 4.436 -0.163 RESID 27 (D): CA 58.663 58.663 57.152 1.511 RESID 27 (D): CB 40.931 40.931 40.651 0.280 RESID 27 (D): H 7.581 7.581 8.342 -0.761 RESID 28 (L): N 122.021 122.021 120.582 1.439 RESID 28 (L): HA 4.083 4.083 4.157 -0.074 RESID 28 (L): CA 58.772 58.772 58.069 0.703 RESID 28 (L): CB 41.225 41.225 42.346 -1.121 RESID 28 (L): H 7.837 7.837 7.348 0.489 RESID 29 (K): N 119.086 119.086 119.540 -0.454 RESID 29 (K): HA 4.520 4.520 3.956 0.564 RESID 29 (K): CA 59.787 59.787 60.538 -0.750 RESID 29 (K): CB 34.297 34.297 32.145 2.152 RESID 29 (K): H 8.467 8.467 8.499 -0.032 RESID 30 (Q): N 119.268 119.268 118.780 0.488 RESID 30 (Q): HA 3.932 3.932 4.036 -0.104 RESID 30 (Q): CA 59.663 59.663 58.570 1.093 RESID 30 (Q): CB 27.806 27.806 28.021 -0.215 RESID 30 (Q): H 9.049 9.049 8.051 0.998 RESID 31 (F): N 121.690 121.690 120.216 1.474 RESID 31 (F): HA 4.218 4.218 4.306 -0.088 RESID 31 (F): CA 61.967 61.967 60.489 1.478 RESID 31 (F): CB 39.374 39.374 39.639 -0.265 RESID 31 (F): H 8.039 8.039 7.436 0.603 RESID 32 (L): N 118.232 118.232 118.043 0.189 RESID 32 (L): HA 3.637 3.637 3.935 -0.298 RESID 32 (L): CA 57.708 57.708 58.136 -0.428 RESID 32 (L): CB 41.270 41.270 41.290 -0.020 RESID 32 (L): H 8.776 8.776 8.386 0.390 RESID 33 (K): N 125.920 125.920 118.299 7.621 RESID 33 (K): HA 3.802 3.802 3.870 -0.068 RESID 33 (K): CA 60.116 60.116 59.088 1.028 RESID 33 (K): CB 31.701 31.701 31.486 0.215 RESID 33 (K): H 8.237 8.237 8.474 -0.237 RESID 34 (T): N 114.544 114.544 112.298 2.246 RESID 34 (T): HA 3.773 3.773 4.101 -0.328 RESID 34 (T): CA 65.749 65.749 63.708 2.041 RESID 34 (T): CB 68.620 68.620 68.584 0.036 RESID 34 (T): H 7.281 7.281 7.105 0.176 RESID 35 (L): N 117.590 117.590 120.286 -2.696 RESID 35 (L): HA 4.018 4.018 4.091 -0.073 RESID 35 (L): CA 57.015 57.015 57.100 -0.085 RESID 35 (L): CB 44.003 44.003 42.525 1.478 RESID 35 (L): H 6.752 6.752 7.599 -0.847 RESID 36 (T): N 104.865 104.865 110.030 -5.165 RESID 36 (T): HA 3.967 3.967 4.305 -0.338 RESID 36 (T): CA 62.756 62.756 62.208 0.548 RESID 36 (T): CB 72.343 72.343 70.342 2.001 RESID 36 (T): H 7.675 7.675 7.578 0.097 RESID 37 (G): N 109.795 109.795 109.531 0.264 RESID 37 (G): CA 45.559 45.559 44.700 0.859 RESID 37 (G): H 7.971 7.971 7.321 0.650 RESID 38 (V): N 122.557 122.557 119.559 2.998 RESID 38 (V): HA 3.638 3.638 3.991 -0.353 RESID 38 (V): CA 62.437 62.437 59.812 2.625 RESID 38 (V): CB 31.390 31.390 33.673 -2.283 RESID 38 (V): H 7.533 7.533 7.591 -0.058 RESID 39 (L): N 127.828 127.828 123.739 4.089 RESID 39 (L): HA 3.994 3.994 4.415 -0.421 RESID 39 (L): CA 54.437 54.437 53.404 1.033 RESID 39 (L): CB 40.557 40.557 40.191 0.367 RESID 39 (L): H 8.634 8.634 8.248 0.386 RESID 40 (P): HA 3.839 3.839 4.765 -0.926 RESID 40 (P): CA 66.989 66.989 64.663 2.326 RESID 40 (P): CB 32.322 32.322 31.890 0.432 RESID 41 (E): N 114.752 114.752 117.951 -3.199 RESID 41 (E): HA 4.071 4.071 4.106 -0.035 RESID 41 (E): CA 58.938 58.938 58.556 0.383 RESID 41 (E): CB 28.824 28.824 29.259 -0.436 RESID 41 (E): H 9.746 9.746 8.605 1.141 RESID 42 (R): N 118.145 118.145 115.826 2.319 RESID 42 (R): HA 4.315 4.315 4.467 -0.152 RESID 42 (R): CA 55.448 55.448 56.742 -1.294 RESID 42 (R): CB 31.105 31.105 31.705 -0.600 RESID 42 (R): H 7.938 7.938 7.570 0.368 RESID 43 (Q): N 118.250 118.250 118.726 -0.476 RESID 43 (Q): HA 4.251 4.251 4.768 -0.517 RESID 43 (Q): CA 56.537 56.537 54.668 1.869 RESID 43 (Q): CB 30.992 30.992 30.655 0.337 RESID 43 (Q): H 7.034 7.034 7.799 -0.765 RESID 44 (K): N 122.693 122.693 119.571 3.122 RESID 44 (K): HA 4.464 4.464 4.722 -0.258 RESID 44 (K): CA 55.552 55.552 54.746 0.806 RESID 44 (K): CB 34.325 34.325 34.799 -0.474 RESID 44 (K): H 8.806 8.806 8.902 -0.096 RESID 45 (L): N 124.806 124.806 123.776 1.030 RESID 45 (L): HA 4.943 4.943 4.275 0.668 RESID 45 (L): CA 53.542 53.542 55.328 -1.786 RESID 45 (L): CB 41.821 41.821 40.861 0.960 RESID 45 (L): H 8.704 8.704 8.596 0.108 RESID 46 (L): N 124.709 124.709 126.197 -1.488 RESID 46 (L): HA 4.358 4.358 4.382 -0.024 RESID 46 (L): CA 55.759 55.759 57.434 -1.675 RESID 46 (L): CB 42.526 42.526 42.500 0.026 RESID 46 (L): H 8.751 8.751 7.950 0.801 RESID 47 (G): N 109.276 109.276 107.341 1.935 RESID 47 (G): CA 45.560 45.560 44.828 0.732 RESID 47 (G): H 8.300 8.300 8.358 -0.058 RESID 48 (L): N 119.707 119.707 117.183 2.524 RESID 48 (L): HA 4.590 4.590 4.230 0.360 RESID 48 (L): CA 53.945 53.945 56.344 -2.399 RESID 48 (L): CB 41.414 41.414 42.186 -0.772 RESID 48 (L): H 7.581 7.581 7.420 0.161 RESID 49 (K): N 124.527 124.527 117.491 7.036 RESID 49 (K): HA 4.852 4.852 4.566 0.286 RESID 49 (K): CA 55.663 55.663 54.721 0.942 RESID 49 (K): CB 37.581 37.581 34.812 2.769 RESID 49 (K): H 8.606 8.606 7.234 1.372 RESID 50 (V): N 119.184 119.184 122.088 -2.904 RESID 50 (V): HA 4.113 4.113 4.292 -0.179 RESID 50 (V): CA 61.865 61.865 60.268 1.597 RESID 50 (V): CB 34.734 34.734 35.144 -0.410 RESID 50 (V): H 8.799 8.799 8.525 0.274 RESID 51 (K): N 127.069 127.069 127.124 -0.055 RESID 51 (K): HA 3.824 3.824 4.001 -0.177 RESID 51 (K): CA 57.407 57.407 56.815 0.592 RESID 51 (K): CB 30.655 30.655 30.391 0.264 RESID 51 (K): H 9.451 9.451 9.061 0.390 RESID 52 (G): N 102.671 102.671 103.369 -0.698 RESID 52 (G): CA 45.810 45.810 45.121 0.689 RESID 52 (G): H 8.512 8.512 8.210 0.302 RESID 53 (K): N 121.307 121.307 121.881 -0.574 RESID 53 (K): HA 4.829 4.829 4.654 0.175 RESID 53 (K): CA 53.616 53.616 52.990 0.626 RESID 53 (K): CB 33.940 33.940 32.617 1.323 RESID 53 (K): H 7.781 7.781 7.833 -0.052 RESID 54 (P): HA 4.376 4.376 4.303 0.073 RESID 54 (P): CA 63.817 63.817 64.093 -0.276 RESID 54 (P): CB 32.151 32.151 31.892 0.259 RESID 55 (A): N 125.654 125.654 119.992 5.662 RESID 55 (A): HA 4.138 4.138 3.961 0.177 RESID 55 (A): CA 52.664 52.664 52.763 -0.099 RESID 55 (A): CB 20.044 20.044 17.715 2.329 RESID 55 (A): H 8.114 8.114 7.981 0.133 RESID 56 (E): N 122.313 122.313 118.482 3.831 RESID 56 (E): HA 4.215 4.215 4.029 0.186 RESID 56 (E): CA 56.089 56.089 59.264 -3.175 RESID 56 (E): CB 31.086 31.086 30.100 0.986 RESID 56 (E): H 8.179 8.179 8.685 -0.506 RESID 57 (N): N 115.140 115.140 110.341 4.799 RESID 57 (N): HA 4.229 4.229 4.697 -0.468 RESID 57 (N): CA 55.199 55.199 53.939 1.260 RESID 57 (N): CB 39.227 39.227 38.481 0.746 RESID 57 (N): H 8.504 8.504 7.963 0.541 RESID 58 (D): N 112.832 112.832 119.923 -7.091 RESID 58 (D): HA 4.488 4.488 4.463 0.025 RESID 58 (D): CA 53.608 53.608 55.040 -1.432 RESID 58 (D): CB 40.304 40.304 40.850 -0.546 RESID 58 (D): H 8.198 8.198 8.414 -0.216 RESID 59 (V): N 122.073 122.073 120.001 2.072 RESID 59 (V): HA 3.593 3.593 4.010 -0.417 RESID 59 (V): CA 63.840 63.840 62.240 1.600 RESID 59 (V): CB 32.322 32.322 32.873 -0.551 RESID 59 (V): H 7.353 7.353 7.502 -0.149 RESID 60 (K): N 125.064 125.064 124.475 0.589 RESID 60 (K): HA 4.447 4.447 4.566 -0.119 RESID 60 (K): CA 56.185 56.185 55.434 0.752 RESID 60 (K): CB 33.105 33.105 33.752 -0.647 RESID 60 (K): H 8.339 8.339 8.173 0.166 RESID 61 (L): N 121.612 121.612 122.009 -0.397 RESID 61 (L): HA 3.776 3.776 3.989 -0.213 RESID 61 (L): CA 57.987 57.987 58.414 -0.427 RESID 61 (L): CB 40.832 40.832 41.729 -0.897 RESID 61 (L): H 9.423 9.423 8.855 0.568 RESID 62 (G): N 104.008 104.008 102.737 1.271 RESID 62 (G): CA 46.772 46.772 45.458 1.314 RESID 62 (G): H 9.107 9.107 8.285 0.822 RESID 63 (A): N 122.025 122.025 122.978 -0.953 RESID 63 (A): HA 4.273 4.273 4.350 -0.077 RESID 63 (A): CA 53.421 53.421 53.737 -0.316 RESID 63 (A): CB 18.816 18.816 18.910 -0.094 RESID 63 (A): H 7.755 7.755 7.589 0.166 RESID 64 (L): N 115.454 115.454 115.621 -0.167 RESID 64 (L): HA 4.068 4.068 4.170 -0.102 RESID 64 (L): CA 55.567 55.567 55.717 -0.150 RESID 64 (L): CB 42.136 42.136 42.286 -0.150 RESID 64 (L): H 7.214 7.214 7.569 -0.355 RESID 65 (K): N 114.830 114.830 113.704 1.126 RESID 65 (K): HA 3.838 3.838 3.868 -0.030 RESID 65 (K): CA 56.737 56.737 56.567 0.170 RESID 65 (K): CB 29.307 29.307 29.139 0.168 RESID 65 (K): H 7.642 7.642 7.562 0.080 RESID 66 (L): N 119.305 119.305 120.352 -1.047 RESID 66 (L): HA 4.163 4.163 4.346 -0.183 RESID 66 (L): CA 54.847 54.847 54.477 0.369 RESID 66 (L): CB 42.712 42.712 42.923 -0.211 RESID 66 (L): H 8.516 8.516 7.629 0.887 RESID 67 (K): N 121.480 121.480 123.070 -1.590 RESID 67 (K): HA 4.497 4.497 4.400 0.097 RESID 67 (K): CA 54.152 54.152 55.767 -1.615 RESID 67 (K): CB 31.999 31.999 32.238 -0.239 RESID 67 (K): H 7.955 7.955 8.161 -0.206 RESID 68 (P): HA 4.169 4.169 4.679 -0.510 RESID 68 (P): CA 64.389 64.389 65.098 -0.709 RESID 68 (P): CB 32.214 32.214 32.280 -0.066 RESID 69 (N): N 115.414 115.414 116.224 -0.810 RESID 69 (N): HA 3.962 3.962 4.634 -0.672 RESID 69 (N): CA 55.021 55.021 53.879 1.142 RESID 69 (N): CB 37.047 37.047 38.041 -0.994 RESID 69 (N): H 8.966 8.966 8.286 0.680 RESID 70 (T): N 115.426 115.426 117.419 -1.993 RESID 70 (T): HA 3.949 3.949 4.142 -0.193 RESID 70 (T): CA 65.247 65.247 64.312 0.935 RESID 70 (T): CB 70.132 70.132 69.498 0.634 RESID 70 (T): H 7.712 7.712 7.793 -0.081 RESID 71 (K): N 124.603 124.603 125.594 -0.991 RESID 71 (K): HA 5.179 5.179 5.021 0.158 RESID 71 (K): CA 55.340 55.340 55.459 -0.119 RESID 71 (K): CB 33.729 33.729 33.891 -0.162 RESID 71 (K): H 8.284 8.284 8.281 0.003 RESID 72 (I): N 123.505 123.505 123.456 0.049 RESID 72 (I): HA 4.511 4.511 4.387 0.124 RESID 72 (I): CA 59.636 59.636 59.223 0.413 RESID 72 (I): CB 40.827 40.827 39.544 1.283 RESID 72 (I): H 9.142 9.142 8.447 0.695 RESID 73 (M): N 123.090 123.090 125.162 -2.072 RESID 73 (M): HA 5.122 5.122 4.951 0.171 RESID 73 (M): CA 54.949 54.949 55.198 -0.249 RESID 73 (M): CB 35.143 35.143 35.323 -0.180 RESID 73 (M): H 8.556 8.556 8.878 -0.322 RESID 74 (M): N 124.481 124.481 121.219 3.262 RESID 74 (M): HA 5.288 5.288 4.832 0.456 RESID 74 (M): CA 54.862 54.862 55.077 -0.215 RESID 74 (M): CB 36.294 36.294 35.404 0.890 RESID 74 (M): H 8.924 8.924 8.821 0.103 RESID 75 (M): N 123.963 123.963 123.855 0.108 RESID 75 (M): HA 5.093 5.093 5.010 0.083 RESID 75 (M): CA 54.265 54.265 54.400 -0.135 RESID 75 (M): CB 35.566 35.566 33.915 1.651 RESID 75 (M): H 9.112 9.112 8.302 0.810 RESID 76 (G): N 109.773 109.773 110.794 -1.021 RESID 76 (G): CA 45.901 45.901 45.197 0.704 RESID 76 (G): H 8.711 8.711 8.757 -0.045 RESID 77 (T): N 113.345 113.345 114.456 -1.111 RESID 77 (T): HA 4.787 4.787 4.655 0.132 RESID 77 (T): CA 60.728 60.728 60.595 0.133 RESID 77 (T): CB 71.481 71.481 70.460 1.020 RESID 77 (T): H 8.280 8.280 8.310 -0.030 RESID 78 (R): N 122.844 122.844 125.500 -2.656 RESID 78 (R): HA 4.148 4.148 4.255 -0.107 RESID 78 (R): CA 56.881 56.881 56.723 0.158 RESID 78 (R): CB 31.607 31.607 30.795 0.812 RESID 78 (R): H 8.852 8.852 8.456 0.396 RESID 79 (E): N 122.181 122.181 121.777 0.404 RESID 79 (E): HA 4.206 4.206 4.278 -0.072 RESID 79 (E): CA 57.007 57.007 56.329 0.678 RESID 79 (E): CB 30.764 30.764 30.188 0.576 RESID 79 (E): H 8.300 8.300 8.441 -0.141 RESID 80 (E): N 126.965 126.965 119.152 7.813 RESID 80 (E): HA 4.049 4.049 4.128 -0.079 RESID 80 (E): CA 58.328 58.328 57.170 1.158 RESID 80 (E): CB 31.287 31.287 29.523 1.764 RESID 80 (E): H 8.015 8.015 8.738 -0.723 N HA C CA CB H RESID 3 (L): -0.438 0.041 ----- -0.396 0.355 -0.198 RESID 4 (P): ----- -0.007 ----- 0.880 -0.724 ----- RESID 5 (I): 4.014 -0.482 ----- 0.360 1.137 0.618 RESID 6 (I): -0.458 0.189 ----- -0.972 -0.060 -0.004 RESID 7 (V): -1.098 0.322 ----- -0.094 -0.399 0.024 RESID 8 (K): -0.646 -0.225 ----- 0.736 0.604 0.461 RESID 9 (W): -2.362 0.283 ----- 1.159 0.380 0.390 RESID 10 (G): 0.611 ----- ----- 1.599 ----- 0.091 RESID 11 (G): -2.012 ----- ----- 0.401 ----- 0.645 RESID 12 (Q): -0.497 -0.121 ----- -0.437 0.301 0.185 RESID 13 (E): -1.985 -0.014 ----- 0.291 0.563 -0.318 RESID 14 (Y): 0.860 -0.195 ----- 0.416 -1.043 0.515 RESID 15 (S): -0.626 0.131 ----- 0.023 -0.441 -0.005 RESID 16 (V): 3.696 -0.159 ----- -0.053 -0.273 0.200 RESID 17 (T): -2.536 -0.132 ----- 0.566 1.363 0.027 RESID 18 (T): -8.213 0.027 ----- -0.951 0.282 -1.409 RESID 19 (L): -0.175 0.081 ----- -0.459 0.039 0.690 RESID 20 (S): 2.503 -0.079 ----- 0.023 1.328 0.695 RESID 21 (E): -6.224 -0.260 ----- -0.505 1.487 -0.360 RESID 22 (D): -1.474 0.084 ----- -0.399 1.439 -0.468 RESID 23 (D): 2.490 0.026 ----- 1.397 -0.140 -0.705 RESID 24 (T): -0.787 0.543 ----- 0.806 2.098 1.773 RESID 25 (V): -1.372 -0.409 ----- 0.765 0.800 -0.476 RESID 26 (L): 1.781 -0.142 ----- 0.274 0.503 1.217 RESID 27 (D): -0.310 -0.163 ----- 1.511 0.280 -0.761 RESID 28 (L): 1.439 -0.074 ----- 0.703 -1.121 0.489 RESID 29 (K): -0.454 0.564 ----- -0.750 2.152 -0.032 RESID 30 (Q): 0.488 -0.104 ----- 1.093 -0.215 0.998 RESID 31 (F): 1.474 -0.088 ----- 1.478 -0.265 0.603 RESID 32 (L): 0.189 -0.298 ----- -0.428 -0.020 0.390 RESID 33 (K): 7.621 -0.068 ----- 1.028 0.215 -0.237 RESID 34 (T): 2.246 -0.328 ----- 2.041 0.036 0.176 RESID 35 (L): -2.696 -0.073 ----- -0.085 1.478 -0.847 RESID 36 (T): -5.165 -0.338 ----- 0.548 2.001 0.097 RESID 37 (G): 0.264 ----- ----- 0.859 ----- 0.650 RESID 38 (V): 2.998 -0.353 ----- 2.625 -2.283 -0.058 RESID 39 (L): 4.089 -0.421 ----- 1.033 0.367 0.386 RESID 40 (P): ----- -0.926 ----- 2.326 0.432 ----- RESID 41 (E): -3.199 -0.035 ----- 0.383 -0.436 1.141 RESID 42 (R): 2.319 -0.152 ----- -1.294 -0.600 0.368 RESID 43 (Q): -0.476 -0.517 ----- 1.869 0.337 -0.765 RESID 44 (K): 3.122 -0.258 ----- 0.806 -0.474 -0.096 RESID 45 (L): 1.030 0.668 ----- -1.786 0.960 0.108 RESID 46 (L): -1.488 -0.024 ----- -1.675 0.026 0.801 RESID 47 (G): 1.935 ----- ----- 0.732 ----- -0.058 RESID 48 (L): 2.524 0.360 ----- -2.399 -0.772 0.161 RESID 49 (K): 7.036 0.286 ----- 0.942 2.769 1.372 RESID 50 (V): -2.904 -0.179 ----- 1.597 -0.410 0.274 RESID 51 (K): -0.055 -0.177 ----- 0.592 0.264 0.390 RESID 52 (G): -0.698 ----- ----- 0.689 ----- 0.302 RESID 53 (K): -0.574 0.175 ----- 0.626 1.323 -0.052 RESID 54 (P): ----- 0.073 ----- -0.276 0.259 ----- RESID 55 (A): 5.662 0.177 ----- -0.099 2.329 0.133 RESID 56 (E): 3.831 0.186 ----- -3.175 0.986 -0.506 RESID 57 (N): 4.799 -0.468 ----- 1.260 0.746 0.541 RESID 58 (D): -7.091 0.025 ----- -1.432 -0.546 -0.216 RESID 59 (V): 2.072 -0.417 ----- 1.600 -0.551 -0.149 RESID 60 (K): 0.589 -0.119 ----- 0.752 -0.647 0.166 RESID 61 (L): -0.397 -0.213 ----- -0.427 -0.897 0.568 RESID 62 (G): 1.271 ----- ----- 1.314 ----- 0.822 RESID 63 (A): -0.953 -0.077 ----- -0.316 -0.094 0.166 RESID 64 (L): -0.167 -0.102 ----- -0.150 -0.150 -0.355 RESID 65 (K): 1.126 -0.030 ----- 0.170 0.168 0.080 RESID 66 (L): -1.047 -0.183 ----- 0.369 -0.211 0.887 RESID 67 (K): -1.590 0.097 ----- -1.615 -0.239 -0.206 RESID 68 (P): ----- -0.510 ----- -0.709 -0.066 ----- RESID 69 (N): -0.810 -0.672 ----- 1.142 -0.994 0.680 RESID 70 (T): -1.993 -0.193 ----- 0.935 0.634 -0.081 RESID 71 (K): -0.991 0.158 ----- -0.119 -0.162 0.003 RESID 72 (I): 0.049 0.124 ----- 0.413 1.283 0.695 RESID 73 (M): -2.072 0.171 ----- -0.249 -0.180 -0.322 RESID 74 (M): 3.262 0.456 ----- -0.215 0.890 0.103 RESID 75 (M): 0.108 0.083 ----- -0.135 1.651 0.810 RESID 76 (G): -1.021 ----- ----- 0.704 ----- -0.045 RESID 77 (T): -1.111 0.132 ----- 0.133 1.020 -0.030 RESID 78 (R): -2.656 -0.107 ----- 0.158 0.812 0.396 RESID 79 (E): 0.404 -0.072 ----- 0.678 0.576 -0.141 RESID 80 (E): 7.813 -0.079 ----- 1.158 1.764 -0.723 DATA CS_STAT_INFO N RMS: 2.909 ppm Count: 75 Average Difference: -0.231 +/- 2.920 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 86 Average Difference: 0.052 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 79 Average Difference: -0.304 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 0.976 ppm Count: 72 Average Difference: -0.327 +/- 0.926 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 75 Average Difference: -0.171 +/- 0.543 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 122.981 3.033 RESID 2 (A): HA 4.033 4.033 4.545 -0.512 RESID 2 (A): CA 53.215 53.215 51.141 2.074 RESID 2 (A): CB 19.376 19.376 19.993 -0.617 RESID 2 (A): H 8.410 8.410 8.325 0.085 RESID 3 (L): N 123.255 123.255 124.115 -0.860 RESID 3 (L): HA 4.646 4.646 4.609 0.037 RESID 3 (L): CA 51.817 51.817 52.060 -0.243 RESID 3 (L): CB 43.557 43.557 43.174 0.383 RESID 3 (L): H 8.271 8.271 8.429 -0.158 RESID 4 (P): HA 4.606 4.606 4.575 0.031 RESID 4 (P): CA 63.240 63.240 62.423 0.817 RESID 4 (P): CB 32.070 32.070 32.753 -0.683 RESID 5 (I): N 122.161 122.161 118.070 4.091 RESID 5 (I): HA 4.359 4.359 4.849 -0.490 RESID 5 (I): CA 60.833 60.833 60.480 0.353 RESID 5 (I): CB 43.943 43.943 42.747 1.196 RESID 5 (I): H 8.317 8.317 7.703 0.614 RESID 6 (I): N 125.649 125.649 126.103 -0.454 RESID 6 (I): HA 4.921 4.921 4.751 0.170 RESID 6 (I): CA 59.865 59.865 60.794 -0.929 RESID 6 (I): CB 40.264 40.264 40.372 -0.108 RESID 6 (I): H 8.408 8.408 8.486 -0.078 RESID 7 (V): N 125.741 125.741 126.772 -1.031 RESID 7 (V): HA 4.930 4.930 4.708 0.222 RESID 7 (V): CA 60.363 60.363 60.432 -0.069 RESID 7 (V): CB 34.759 34.759 35.120 -0.361 RESID 7 (V): H 9.155 9.155 9.124 0.031 RESID 8 (K): N 128.098 128.098 128.662 -0.564 RESID 8 (K): HA 5.232 5.232 5.203 0.029 RESID 8 (K): CA 55.275 55.275 54.739 0.536 RESID 8 (K): CB 34.935 34.935 33.956 0.979 RESID 8 (K): H 9.174 9.174 8.720 0.454 RESID 9 (W): N 125.952 125.952 128.576 -2.624 RESID 9 (W): HA 5.185 5.185 4.876 0.309 RESID 9 (W): CA 57.734 57.734 56.730 1.004 RESID 9 (W): CB 31.561 31.561 30.857 0.705 RESID 9 (W): H 8.844 8.844 8.417 0.427 RESID 10 (G): N 117.044 117.044 116.262 0.782 RESID 10 (G): CA 47.101 47.101 45.251 1.851 RESID 10 (G): H 8.683 8.683 8.539 0.144 RESID 11 (G): N 109.364 109.364 110.445 -1.081 RESID 11 (G): CA 45.460 45.460 45.277 0.183 RESID 11 (G): H 8.600 8.600 8.164 0.436 RESID 12 (Q): N 119.388 119.388 118.831 0.557 RESID 12 (Q): HA 4.483 4.483 4.616 -0.133 RESID 12 (Q): CA 54.502 54.502 54.591 -0.089 RESID 12 (Q): CB 32.178 32.178 32.103 0.075 RESID 12 (Q): H 7.865 7.865 7.837 0.028 RESID 13 (E): N 119.756 119.756 118.584 1.172 RESID 13 (E): HA 4.880 4.880 4.859 0.021 RESID 13 (E): CA 55.655 55.655 55.332 0.323 RESID 13 (E): CB 32.306 32.306 32.583 -0.277 RESID 13 (E): H 8.172 8.172 8.397 -0.225 RESID 14 (Y): N 122.812 122.812 121.920 0.892 RESID 14 (Y): HA 4.601 4.601 4.724 -0.123 RESID 14 (Y): CA 57.246 57.246 56.773 0.473 RESID 14 (Y): CB 40.544 40.544 40.942 -0.398 RESID 14 (Y): H 9.381 9.381 8.763 0.618 RESID 15 (S): N 118.339 118.339 119.664 -1.325 RESID 15 (S): HA 4.747 4.747 4.522 0.225 RESID 15 (S): CA 58.099 58.099 58.315 -0.216 RESID 15 (S): CB 63.394 63.394 63.846 -0.452 RESID 15 (S): H 8.802 8.802 8.683 0.119 RESID 16 (V): N 128.611 128.611 125.586 3.025 RESID 16 (V): HA 4.205 4.205 4.388 -0.183 RESID 16 (V): CA 62.344 62.344 61.823 0.521 RESID 16 (V): CB 32.528 32.528 32.762 -0.234 RESID 16 (V): H 9.005 9.005 8.884 0.121 RESID 17 (T): N 116.170 116.170 119.168 -2.998 RESID 17 (T): HA 4.533 4.533 4.621 -0.088 RESID 17 (T): CA 62.331 62.331 61.662 0.669 RESID 17 (T): CB 70.040 70.040 68.927 1.113 RESID 17 (T): H 8.746 8.746 8.620 0.126 RESID 18 (T): N 107.517 107.517 116.285 -8.768 RESID 18 (T): HA 4.173 4.173 4.158 0.015 RESID 18 (T): CA 61.772 61.772 63.140 -1.368 RESID 18 (T): CB 69.121 69.121 68.794 0.327 RESID 18 (T): H 6.812 6.812 8.118 -1.306 RESID 19 (L): N 123.019 123.019 122.895 0.124 RESID 19 (L): HA 4.583 4.583 4.355 0.228 RESID 19 (L): CA 54.180 54.180 54.212 -0.032 RESID 19 (L): CB 42.711 42.711 42.840 -0.129 RESID 19 (L): H 8.388 8.388 7.724 0.664 RESID 20 (S): N 117.870 117.870 115.176 2.694 RESID 20 (S): HA 4.863 4.863 4.899 -0.036 RESID 20 (S): CA 56.832 56.832 56.688 0.144 RESID 20 (S): CB 67.845 67.845 66.846 0.999 RESID 20 (S): H 9.714 9.714 8.908 0.806 RESID 21 (E): N 116.130 116.130 121.606 -5.476 RESID 21 (E): HA 3.740 3.740 4.080 -0.340 RESID 21 (E): CA 59.134 59.134 58.589 0.545 RESID 21 (E): CB 30.854 30.854 28.950 1.904 RESID 21 (E): H 8.491 8.491 8.926 -0.435 RESID 22 (D): N 115.741 115.741 118.961 -3.220 RESID 22 (D): HA 4.650 4.650 4.501 0.149 RESID 22 (D): CA 55.156 55.156 56.178 -1.022 RESID 22 (D): CB 42.579 42.579 40.891 1.688 RESID 22 (D): H 7.936 7.936 8.636 -0.700 RESID 23 (D): N 119.945 119.945 118.310 1.635 RESID 23 (D): HA 4.841 4.841 4.754 0.087 RESID 23 (D): CA 55.223 55.223 54.383 0.840 RESID 23 (D): CB 42.782 42.782 42.790 -0.008 RESID 23 (D): H 7.313 7.313 8.075 -0.762 RESID 24 (T): N 107.918 107.918 109.100 -1.182 RESID 24 (T): HA 5.328 5.328 4.858 0.470 RESID 24 (T): CA 60.989 60.989 60.411 0.578 RESID 24 (T): CB 74.287 74.287 72.691 1.596 RESID 24 (T): H 9.630 9.630 7.649 1.981 RESID 25 (V): N 120.192 120.192 121.434 -1.242 RESID 25 (V): HA 3.334 3.334 3.678 -0.344 RESID 25 (V): CA 67.626 67.626 67.411 0.215 RESID 25 (V): CB 32.149 32.149 31.591 0.558 RESID 25 (V): H 8.260 8.260 8.645 -0.385 RESID 26 (L): N 119.941 119.941 118.406 1.535 RESID 26 (L): HA 3.872 3.872 4.004 -0.132 RESID 26 (L): CA 58.592 58.592 58.142 0.450 RESID 26 (L): CB 41.716 41.716 41.252 0.464 RESID 26 (L): H 8.523 8.523 7.349 1.174 RESID 27 (D): N 118.322 118.322 118.625 -0.303 RESID 27 (D): HA 4.273 4.273 4.425 -0.152 RESID 27 (D): CA 58.663 58.663 56.858 1.805 RESID 27 (D): CB 40.931 40.931 40.556 0.375 RESID 27 (D): H 7.581 7.581 8.301 -0.720 RESID 28 (L): N 122.021 122.021 120.106 1.915 RESID 28 (L): HA 4.083 4.083 4.220 -0.137 RESID 28 (L): CA 58.772 58.772 57.673 1.099 RESID 28 (L): CB 41.225 41.225 42.376 -1.151 RESID 28 (L): H 7.837 7.837 7.416 0.421 RESID 29 (K): N 119.086 119.086 119.602 -0.516 RESID 29 (K): HA 4.520 4.520 3.941 0.579 RESID 29 (K): CA 59.787 59.787 60.663 -0.876 RESID 29 (K): CB 34.297 34.297 32.178 2.119 RESID 29 (K): H 8.467 8.467 8.590 -0.123 RESID 30 (Q): N 119.268 119.268 118.750 0.518 RESID 30 (Q): HA 3.932 3.932 4.037 -0.105 RESID 30 (Q): CA 59.663 59.663 58.569 1.095 RESID 30 (Q): CB 27.806 27.806 28.031 -0.225 RESID 30 (Q): H 9.049 9.049 7.972 1.077 RESID 31 (F): N 121.690 121.690 120.323 1.367 RESID 31 (F): HA 4.218 4.218 4.303 -0.085 RESID 31 (F): CA 61.967 61.967 60.450 1.518 RESID 31 (F): CB 39.374 39.374 39.593 -0.219 RESID 31 (F): H 8.039 8.039 7.432 0.607 RESID 32 (L): N 118.232 118.232 118.002 0.230 RESID 32 (L): HA 3.637 3.637 3.861 -0.224 RESID 32 (L): CA 57.708 57.708 58.114 -0.406 RESID 32 (L): CB 41.270 41.270 41.272 -0.002 RESID 32 (L): H 8.776 8.776 8.385 0.391 RESID 33 (K): N 125.920 125.920 118.259 7.661 RESID 33 (K): HA 3.802 3.802 3.864 -0.062 RESID 33 (K): CA 60.116 60.116 59.067 1.049 RESID 33 (K): CB 31.701 31.701 31.501 0.200 RESID 33 (K): H 8.237 8.237 8.424 -0.187 RESID 34 (T): N 114.544 114.544 112.250 2.294 RESID 34 (T): HA 3.773 3.773 4.104 -0.331 RESID 34 (T): CA 65.749 65.749 63.709 2.040 RESID 34 (T): CB 68.620 68.620 68.585 0.035 RESID 34 (T): H 7.281 7.281 7.097 0.184 RESID 35 (L): N 117.590 117.590 120.626 -3.036 RESID 35 (L): HA 4.018 4.018 4.135 -0.117 RESID 35 (L): CA 57.015 57.015 57.119 -0.104 RESID 35 (L): CB 44.003 44.003 42.506 1.497 RESID 35 (L): H 6.752 6.752 7.624 -0.872 RESID 36 (T): N 104.865 104.865 109.025 -4.160 RESID 36 (T): HA 3.967 3.967 4.291 -0.324 RESID 36 (T): CA 62.756 62.756 61.858 0.898 RESID 36 (T): CB 72.343 72.343 69.678 2.665 RESID 36 (T): H 7.675 7.675 7.499 0.176 RESID 37 (G): N 109.795 109.795 111.305 -1.510 RESID 37 (G): CA 45.559 45.559 44.538 1.021 RESID 37 (G): H 7.971 7.971 7.454 0.517 RESID 38 (V): N 122.557 122.557 119.804 2.753 RESID 38 (V): HA 3.638 3.638 4.014 -0.376 RESID 38 (V): CA 62.437 62.437 60.384 2.053 RESID 38 (V): CB 31.390 31.390 33.200 -1.810 RESID 38 (V): H 7.533 7.533 7.584 -0.051 RESID 39 (L): N 127.828 127.828 122.743 5.085 RESID 39 (L): HA 3.994 3.994 4.420 -0.426 RESID 39 (L): CA 54.437 54.437 53.376 1.061 RESID 39 (L): CB 40.557 40.557 40.026 0.531 RESID 39 (L): H 8.634 8.634 8.274 0.360 RESID 40 (P): HA 3.839 3.839 4.573 -0.734 RESID 40 (P): CA 66.989 66.989 64.723 2.266 RESID 40 (P): CB 32.322 32.322 31.982 0.340 RESID 41 (E): N 114.752 114.752 117.891 -3.139 RESID 41 (E): HA 4.071 4.071 4.074 -0.003 RESID 41 (E): CA 58.938 58.938 58.683 0.255 RESID 41 (E): CB 28.824 28.824 29.472 -0.648 RESID 41 (E): H 9.746 9.746 8.621 1.125 RESID 42 (R): N 118.145 118.145 115.856 2.289 RESID 42 (R): HA 4.315 4.315 4.451 -0.136 RESID 42 (R): CA 55.448 55.448 56.691 -1.242 RESID 42 (R): CB 31.105 31.105 31.745 -0.640 RESID 42 (R): H 7.938 7.938 7.561 0.377 RESID 43 (Q): N 118.250 118.250 118.459 -0.209 RESID 43 (Q): HA 4.251 4.251 4.798 -0.547 RESID 43 (Q): CA 56.537 56.537 54.684 1.853 RESID 43 (Q): CB 30.992 30.992 30.928 0.064 RESID 43 (Q): H 7.034 7.034 7.796 -0.762 RESID 44 (K): N 122.693 122.693 119.668 3.025 RESID 44 (K): HA 4.464 4.464 4.735 -0.271 RESID 44 (K): CA 55.552 55.552 54.536 1.016 RESID 44 (K): CB 34.325 34.325 34.927 -0.602 RESID 44 (K): H 8.806 8.806 8.892 -0.086 RESID 45 (L): N 124.806 124.806 124.166 0.640 RESID 45 (L): HA 4.943 4.943 4.253 0.690 RESID 45 (L): CA 53.542 53.542 55.090 -1.548 RESID 45 (L): CB 41.821 41.821 40.899 0.922 RESID 45 (L): H 8.704 8.704 8.714 -0.010 RESID 46 (L): N 124.709 124.709 126.136 -1.427 RESID 46 (L): HA 4.358 4.358 4.370 -0.012 RESID 46 (L): CA 55.759 55.759 56.899 -1.140 RESID 46 (L): CB 42.526 42.526 41.704 0.822 RESID 46 (L): H 8.751 8.751 7.873 0.878 RESID 47 (G): N 109.276 109.276 107.112 2.164 RESID 47 (G): CA 45.560 45.560 44.705 0.855 RESID 47 (G): H 8.300 8.300 8.385 -0.085 RESID 48 (L): N 119.707 119.707 117.449 2.258 RESID 48 (L): HA 4.590 4.590 4.186 0.404 RESID 48 (L): CA 53.945 53.945 56.519 -2.574 RESID 48 (L): CB 41.414 41.414 42.121 -0.707 RESID 48 (L): H 7.581 7.581 7.407 0.174 RESID 49 (K): N 124.527 124.527 117.077 7.450 RESID 49 (K): HA 4.852 4.852 4.550 0.302 RESID 49 (K): CA 55.663 55.663 54.892 0.771 RESID 49 (K): CB 37.581 37.581 34.367 3.214 RESID 49 (K): H 8.606 8.606 7.282 1.324 RESID 50 (V): N 119.184 119.184 121.364 -2.180 RESID 50 (V): HA 4.113 4.113 4.373 -0.260 RESID 50 (V): CA 61.865 61.865 60.701 1.164 RESID 50 (V): CB 34.734 34.734 34.597 0.137 RESID 50 (V): H 8.799 8.799 8.642 0.157 RESID 51 (K): N 127.069 127.069 126.377 0.692 RESID 51 (K): HA 3.824 3.824 3.971 -0.147 RESID 51 (K): CA 57.407 57.407 57.008 0.399 RESID 51 (K): CB 30.655 30.655 30.732 -0.077 RESID 51 (K): H 9.451 9.451 9.128 0.323 RESID 52 (G): N 102.671 102.671 104.664 -1.993 RESID 52 (G): CA 45.810 45.810 44.989 0.821 RESID 52 (G): H 8.512 8.512 8.255 0.257 RESID 53 (K): N 121.307 121.307 121.816 -0.509 RESID 53 (K): HA 4.829 4.829 4.657 0.172 RESID 53 (K): CA 53.616 53.616 53.365 0.251 RESID 53 (K): CB 33.940 33.940 32.179 1.761 RESID 53 (K): H 7.781 7.781 7.887 -0.106 RESID 54 (P): HA 4.376 4.376 4.297 0.079 RESID 54 (P): CA 63.817 63.817 64.206 -0.389 RESID 54 (P): CB 32.151 32.151 31.907 0.244 RESID 55 (A): N 125.654 125.654 118.572 7.082 RESID 55 (A): HA 4.138 4.138 3.936 0.202 RESID 55 (A): CA 52.664 52.664 52.947 -0.283 RESID 55 (A): CB 20.044 20.044 17.889 2.155 RESID 55 (A): H 8.114 8.114 8.102 0.012 RESID 56 (E): N 122.313 122.313 118.167 4.146 RESID 56 (E): HA 4.215 4.215 4.048 0.167 RESID 56 (E): CA 56.089 56.089 59.271 -3.182 RESID 56 (E): CB 31.086 31.086 30.216 0.870 RESID 56 (E): H 8.179 8.179 8.616 -0.437 RESID 57 (N): N 115.140 115.140 110.123 5.017 RESID 57 (N): HA 4.229 4.229 4.689 -0.460 RESID 57 (N): CA 55.199 55.199 53.958 1.241 RESID 57 (N): CB 39.227 39.227 38.519 0.708 RESID 57 (N): H 8.504 8.504 7.955 0.549 RESID 58 (D): N 112.832 112.832 119.577 -6.745 RESID 58 (D): HA 4.488 4.488 4.545 -0.057 RESID 58 (D): CA 53.608 53.608 54.255 -0.647 RESID 58 (D): CB 40.304 40.304 40.890 -0.586 RESID 58 (D): H 8.198 8.198 8.480 -0.282 RESID 59 (V): N 122.073 122.073 119.110 2.963 RESID 59 (V): HA 3.593 3.593 4.129 -0.536 RESID 59 (V): CA 63.840 63.840 61.205 2.635 RESID 59 (V): CB 32.322 32.322 32.924 -0.602 RESID 59 (V): H 7.353 7.353 7.529 -0.176 RESID 60 (K): N 125.064 125.064 123.448 1.616 RESID 60 (K): HA 4.447 4.447 4.647 -0.200 RESID 60 (K): CA 56.185 56.185 55.308 0.877 RESID 60 (K): CB 33.105 33.105 33.679 -0.575 RESID 60 (K): H 8.339 8.339 8.325 0.014 RESID 61 (L): N 121.612 121.612 122.057 -0.445 RESID 61 (L): HA 3.776 3.776 3.999 -0.223 RESID 61 (L): CA 57.987 57.987 58.006 -0.019 RESID 61 (L): CB 40.832 40.832 41.809 -0.977 RESID 61 (L): H 9.423 9.423 8.790 0.633 RESID 62 (G): N 104.008 104.008 103.223 0.785 RESID 62 (G): CA 46.772 46.772 45.887 0.885 RESID 62 (G): H 9.107 9.107 8.038 1.069 RESID 63 (A): N 122.025 122.025 123.777 -1.752 RESID 63 (A): HA 4.273 4.273 4.347 -0.074 RESID 63 (A): CA 53.421 53.421 53.963 -0.542 RESID 63 (A): CB 18.816 18.816 18.492 0.324 RESID 63 (A): H 7.755 7.755 7.775 -0.020 RESID 64 (L): N 115.454 115.454 115.052 0.402 RESID 64 (L): HA 4.068 4.068 4.267 -0.199 RESID 64 (L): CA 55.567 55.567 54.960 0.607 RESID 64 (L): CB 42.136 42.136 42.219 -0.083 RESID 64 (L): H 7.214 7.214 7.281 -0.067 RESID 65 (K): N 114.830 114.830 114.471 0.359 RESID 65 (K): HA 3.838 3.838 3.905 -0.067 RESID 65 (K): CA 56.737 56.737 56.683 0.054 RESID 65 (K): CB 29.307 29.307 29.274 0.032 RESID 65 (K): H 7.642 7.642 7.727 -0.085 RESID 66 (L): N 119.305 119.305 119.984 -0.679 RESID 66 (L): HA 4.163 4.163 4.325 -0.162 RESID 66 (L): CA 54.847 54.847 54.220 0.627 RESID 66 (L): CB 42.712 42.712 43.290 -0.578 RESID 66 (L): H 8.516 8.516 7.776 0.740 RESID 67 (K): N 121.480 121.480 122.603 -1.123 RESID 67 (K): HA 4.497 4.497 4.410 0.087 RESID 67 (K): CA 54.152 54.152 55.536 -1.384 RESID 67 (K): CB 31.999 31.999 32.241 -0.242 RESID 67 (K): H 7.955 7.955 8.157 -0.202 RESID 68 (P): HA 4.169 4.169 4.702 -0.533 RESID 68 (P): CA 64.389 64.389 65.142 -0.753 RESID 68 (P): CB 32.214 32.214 32.282 -0.068 RESID 69 (N): N 115.414 115.414 115.464 -0.050 RESID 69 (N): HA 3.962 3.962 4.574 -0.612 RESID 69 (N): CA 55.021 55.021 53.668 1.353 RESID 69 (N): CB 37.047 37.047 37.487 -0.440 RESID 69 (N): H 8.966 8.966 8.196 0.770 RESID 70 (T): N 115.426 115.426 115.928 -0.502 RESID 70 (T): HA 3.949 3.949 4.041 -0.092 RESID 70 (T): CA 65.247 65.247 63.869 1.378 RESID 70 (T): CB 70.132 70.132 68.966 1.166 RESID 70 (T): H 7.712 7.712 7.696 0.016 RESID 71 (K): N 124.603 124.603 125.823 -1.220 RESID 71 (K): HA 5.179 5.179 5.107 0.072 RESID 71 (K): CA 55.340 55.340 55.478 -0.138 RESID 71 (K): CB 33.729 33.729 34.291 -0.562 RESID 71 (K): H 8.284 8.284 8.456 -0.172 RESID 72 (I): N 123.505 123.505 123.730 -0.225 RESID 72 (I): HA 4.511 4.511 4.382 0.129 RESID 72 (I): CA 59.636 59.636 59.206 0.430 RESID 72 (I): CB 40.827 40.827 39.413 1.414 RESID 72 (I): H 9.142 9.142 8.451 0.691 RESID 73 (M): N 123.090 123.090 125.772 -2.682 RESID 73 (M): HA 5.122 5.122 5.090 0.032 RESID 73 (M): CA 54.949 54.949 55.259 -0.310 RESID 73 (M): CB 35.143 35.143 35.031 0.112 RESID 73 (M): H 8.556 8.556 8.902 -0.346 RESID 74 (M): N 124.481 124.481 121.238 3.243 RESID 74 (M): HA 5.288 5.288 4.937 0.351 RESID 74 (M): CA 54.862 54.862 55.052 -0.190 RESID 74 (M): CB 36.294 36.294 35.154 1.140 RESID 74 (M): H 8.924 8.924 8.765 0.159 RESID 75 (M): N 123.963 123.963 123.761 0.202 RESID 75 (M): HA 5.093 5.093 5.004 0.089 RESID 75 (M): CA 54.265 54.265 54.405 -0.140 RESID 75 (M): CB 35.566 35.566 33.764 1.802 RESID 75 (M): H 9.112 9.112 8.383 0.729 RESID 76 (G): N 109.773 109.773 111.057 -1.284 RESID 76 (G): CA 45.901 45.901 45.327 0.574 RESID 76 (G): H 8.711 8.711 8.730 -0.019 RESID 77 (T): N 113.345 113.345 113.793 -0.448 RESID 77 (T): HA 4.787 4.787 4.681 0.106 RESID 77 (T): CA 60.728 60.728 60.133 0.595 RESID 77 (T): CB 71.481 71.481 70.788 0.693 RESID 77 (T): H 8.280 8.280 8.276 0.004 RESID 78 (R): N 122.844 122.844 124.957 -2.113 RESID 78 (R): HA 4.148 4.148 4.316 -0.168 RESID 78 (R): CA 56.881 56.881 56.591 0.290 RESID 78 (R): CB 31.607 31.607 30.901 0.706 RESID 78 (R): H 8.852 8.852 8.547 0.305 RESID 79 (E): N 122.181 122.181 121.507 0.674 RESID 79 (E): HA 4.206 4.206 4.262 -0.056 RESID 79 (E): CA 57.007 57.007 56.584 0.423 RESID 79 (E): CB 30.764 30.764 30.129 0.635 RESID 79 (E): H 8.300 8.300 8.475 -0.175 RESID 80 (E): N 126.965 126.965 120.346 6.619 RESID 80 (E): HA 4.049 4.049 4.125 -0.076 RESID 80 (E): CA 58.328 58.328 58.127 0.201 RESID 80 (E): CB 31.287 31.287 29.615 1.672 RESID 80 (E): H 8.015 8.015 8.677 -0.662 N HA C CA CB H RESID 3 (L): -0.860 0.037 ----- -0.243 0.383 -0.158 RESID 4 (P): ----- 0.031 ----- 0.817 -0.683 ----- RESID 5 (I): 4.091 -0.490 ----- 0.353 1.196 0.614 RESID 6 (I): -0.454 0.170 ----- -0.929 -0.108 -0.078 RESID 7 (V): -1.031 0.222 ----- -0.069 -0.361 0.031 RESID 8 (K): -0.564 0.029 ----- 0.536 0.979 0.454 RESID 9 (W): -2.624 0.309 ----- 1.004 0.705 0.427 RESID 10 (G): 0.782 ----- ----- 1.851 ----- 0.144 RESID 11 (G): -1.081 ----- ----- 0.183 ----- 0.436 RESID 12 (Q): 0.557 -0.133 ----- -0.089 0.075 0.028 RESID 13 (E): 1.172 0.021 ----- 0.323 -0.277 -0.225 RESID 14 (Y): 0.892 -0.123 ----- 0.473 -0.398 0.618 RESID 15 (S): -1.325 0.225 ----- -0.216 -0.452 0.119 RESID 16 (V): 3.025 -0.183 ----- 0.521 -0.234 0.121 RESID 17 (T): -2.998 -0.088 ----- 0.669 1.113 0.126 RESID 18 (T): -8.768 0.015 ----- -1.368 0.327 -1.306 RESID 19 (L): 0.124 0.228 ----- -0.032 -0.129 0.664 RESID 20 (S): 2.694 -0.036 ----- 0.144 0.999 0.806 RESID 21 (E): -5.476 -0.340 ----- 0.545 1.904 -0.435 RESID 22 (D): -3.220 0.149 ----- -1.022 1.688 -0.700 RESID 23 (D): 1.635 0.087 ----- 0.840 -0.008 -0.762 RESID 24 (T): -1.182 0.470 ----- 0.578 1.596 1.981 RESID 25 (V): -1.242 -0.344 ----- 0.215 0.558 -0.385 RESID 26 (L): 1.535 -0.132 ----- 0.450 0.464 1.174 RESID 27 (D): -0.303 -0.152 ----- 1.805 0.375 -0.720 RESID 28 (L): 1.915 -0.137 ----- 1.099 -1.151 0.421 RESID 29 (K): -0.516 0.579 ----- -0.876 2.119 -0.123 RESID 30 (Q): 0.518 -0.105 ----- 1.095 -0.225 1.077 RESID 31 (F): 1.367 -0.085 ----- 1.518 -0.219 0.607 RESID 32 (L): 0.230 -0.224 ----- -0.406 -0.002 0.391 RESID 33 (K): 7.661 -0.062 ----- 1.049 0.200 -0.187 RESID 34 (T): 2.294 -0.331 ----- 2.040 0.035 0.184 RESID 35 (L): -3.036 -0.117 ----- -0.104 1.497 -0.872 RESID 36 (T): -4.160 -0.324 ----- 0.898 2.665 0.176 RESID 37 (G): -1.510 ----- ----- 1.021 ----- 0.517 RESID 38 (V): 2.753 -0.376 ----- 2.053 -1.810 -0.051 RESID 39 (L): 5.085 -0.426 ----- 1.061 0.531 0.360 RESID 40 (P): ----- -0.734 ----- 2.266 0.340 ----- RESID 41 (E): -3.139 -0.003 ----- 0.255 -0.648 1.125 RESID 42 (R): 2.289 -0.136 ----- -1.242 -0.640 0.377 RESID 43 (Q): -0.209 -0.547 ----- 1.853 0.064 -0.762 RESID 44 (K): 3.025 -0.271 ----- 1.016 -0.602 -0.086 RESID 45 (L): 0.640 0.690 ----- -1.548 0.922 -0.010 RESID 46 (L): -1.427 -0.012 ----- -1.140 0.822 0.878 RESID 47 (G): 2.164 ----- ----- 0.855 ----- -0.085 RESID 48 (L): 2.258 0.404 ----- -2.574 -0.707 0.174 RESID 49 (K): 7.450 0.302 ----- 0.771 3.214 1.324 RESID 50 (V): -2.180 -0.260 ----- 1.164 0.137 0.157 RESID 51 (K): 0.692 -0.147 ----- 0.399 -0.077 0.323 RESID 52 (G): -1.993 ----- ----- 0.821 ----- 0.257 RESID 53 (K): -0.509 0.172 ----- 0.251 1.761 -0.106 RESID 54 (P): ----- 0.079 ----- -0.389 0.244 ----- RESID 55 (A): 7.082 0.202 ----- -0.283 2.155 0.012 RESID 56 (E): 4.146 0.167 ----- -3.182 0.870 -0.437 RESID 57 (N): 5.017 -0.460 ----- 1.241 0.708 0.549 RESID 58 (D): -6.745 -0.057 ----- -0.647 -0.586 -0.282 RESID 59 (V): 2.963 -0.536 ----- 2.635 -0.602 -0.176 RESID 60 (K): 1.616 -0.200 ----- 0.877 -0.575 0.014 RESID 61 (L): -0.445 -0.223 ----- -0.019 -0.977 0.633 RESID 62 (G): 0.785 ----- ----- 0.885 ----- 1.069 RESID 63 (A): -1.752 -0.074 ----- -0.542 0.324 -0.020 RESID 64 (L): 0.402 -0.199 ----- 0.607 -0.083 -0.067 RESID 65 (K): 0.359 -0.067 ----- 0.054 0.032 -0.085 RESID 66 (L): -0.679 -0.162 ----- 0.627 -0.578 0.740 RESID 67 (K): -1.123 0.087 ----- -1.384 -0.242 -0.202 RESID 68 (P): ----- -0.533 ----- -0.753 -0.068 ----- RESID 69 (N): -0.050 -0.612 ----- 1.353 -0.440 0.770 RESID 70 (T): -0.502 -0.092 ----- 1.378 1.166 0.016 RESID 71 (K): -1.220 0.072 ----- -0.138 -0.562 -0.172 RESID 72 (I): -0.225 0.129 ----- 0.430 1.414 0.691 RESID 73 (M): -2.682 0.032 ----- -0.310 0.112 -0.346 RESID 74 (M): 3.243 0.351 ----- -0.190 1.140 0.159 RESID 75 (M): 0.202 0.089 ----- -0.140 1.802 0.729 RESID 76 (G): -1.284 ----- ----- 0.574 ----- -0.019 RESID 77 (T): -0.448 0.106 ----- 0.595 0.693 0.004 RESID 78 (R): -2.113 -0.168 ----- 0.290 0.706 0.305 RESID 79 (E): 0.674 -0.056 ----- 0.423 0.635 -0.175 RESID 80 (E): 6.619 -0.076 ----- 0.201 1.672 -0.662 DATA CS_STAT_INFO N RMS: 2.946 ppm Count: 75 Average Difference: -0.319 +/- 2.949 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 86 Average Difference: 0.048 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 79 Average Difference: -0.344 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 1.009 ppm Count: 72 Average Difference: -0.365 +/- 0.947 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 75 Average Difference: -0.162 +/- 0.552 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 123.272 2.742 RESID 2 (A): HA 4.033 4.033 4.535 -0.502 RESID 2 (A): CA 53.215 53.215 51.609 1.606 RESID 2 (A): CB 19.376 19.376 19.607 -0.231 RESID 2 (A): H 8.410 8.410 8.244 0.166 RESID 3 (L): N 123.255 123.255 122.856 0.399 RESID 3 (L): HA 4.646 4.646 4.688 -0.042 RESID 3 (L): CA 51.817 51.817 51.852 -0.035 RESID 3 (L): CB 43.557 43.557 43.117 0.440 RESID 3 (L): H 8.271 8.271 8.396 -0.125 RESID 4 (P): HA 4.606 4.606 4.776 -0.170 RESID 4 (P): CA 63.240 63.240 62.521 0.719 RESID 4 (P): CB 32.070 32.070 33.086 -1.016 RESID 5 (I): N 122.161 122.161 118.160 4.001 RESID 5 (I): HA 4.359 4.359 4.836 -0.477 RESID 5 (I): CA 60.833 60.833 60.467 0.367 RESID 5 (I): CB 43.943 43.943 42.803 1.140 RESID 5 (I): H 8.317 8.317 7.714 0.603 RESID 6 (I): N 125.649 125.649 125.790 -0.141 RESID 6 (I): HA 4.921 4.921 4.779 0.142 RESID 6 (I): CA 59.865 59.865 60.629 -0.764 RESID 6 (I): CB 40.264 40.264 40.262 0.002 RESID 6 (I): H 8.408 8.408 8.419 -0.011 RESID 7 (V): N 125.741 125.741 126.150 -0.409 RESID 7 (V): HA 4.930 4.930 4.632 0.298 RESID 7 (V): CA 60.363 60.363 60.202 0.161 RESID 7 (V): CB 34.759 34.759 34.473 0.286 RESID 7 (V): H 9.155 9.155 9.171 -0.016 RESID 8 (K): N 128.098 128.098 128.406 -0.308 RESID 8 (K): HA 5.232 5.232 5.195 0.037 RESID 8 (K): CA 55.275 55.275 54.779 0.496 RESID 8 (K): CB 34.935 34.935 33.746 1.189 RESID 8 (K): H 9.174 9.174 8.728 0.446 RESID 9 (W): N 125.952 125.952 128.471 -2.519 RESID 9 (W): HA 5.185 5.185 4.873 0.312 RESID 9 (W): CA 57.734 57.734 56.758 0.976 RESID 9 (W): CB 31.561 31.561 30.931 0.630 RESID 9 (W): H 8.844 8.844 8.479 0.365 RESID 10 (G): N 117.044 117.044 116.310 0.734 RESID 10 (G): CA 47.101 47.101 44.894 2.207 RESID 10 (G): H 8.683 8.683 8.583 0.100 RESID 11 (G): N 109.364 109.364 109.179 0.185 RESID 11 (G): CA 45.460 45.460 45.476 -0.016 RESID 11 (G): H 8.600 8.600 8.171 0.429 RESID 12 (Q): N 119.388 119.388 118.886 0.502 RESID 12 (Q): HA 4.483 4.483 4.643 -0.160 RESID 12 (Q): CA 54.502 54.502 54.549 -0.047 RESID 12 (Q): CB 32.178 32.178 31.947 0.231 RESID 12 (Q): H 7.865 7.865 7.865 0.000 RESID 13 (E): N 119.756 119.756 118.600 1.156 RESID 13 (E): HA 4.880 4.880 4.876 0.004 RESID 13 (E): CA 55.655 55.655 55.289 0.366 RESID 13 (E): CB 32.306 32.306 32.646 -0.340 RESID 13 (E): H 8.172 8.172 8.369 -0.197 RESID 14 (Y): N 122.812 122.812 121.175 1.637 RESID 14 (Y): HA 4.601 4.601 4.811 -0.210 RESID 14 (Y): CA 57.246 57.246 57.245 0.001 RESID 14 (Y): CB 40.544 40.544 41.603 -1.060 RESID 14 (Y): H 9.381 9.381 8.879 0.502 RESID 15 (S): N 118.339 118.339 119.525 -1.186 RESID 15 (S): HA 4.747 4.747 4.700 0.047 RESID 15 (S): CA 58.099 58.099 58.035 0.064 RESID 15 (S): CB 63.394 63.394 63.890 -0.496 RESID 15 (S): H 8.802 8.802 8.826 -0.024 RESID 16 (V): N 128.611 128.611 126.103 2.508 RESID 16 (V): HA 4.205 4.205 4.351 -0.146 RESID 16 (V): CA 62.344 62.344 62.262 0.082 RESID 16 (V): CB 32.528 32.528 32.713 -0.185 RESID 16 (V): H 9.005 9.005 8.835 0.170 RESID 17 (T): N 116.170 116.170 117.736 -1.566 RESID 17 (T): HA 4.533 4.533 4.703 -0.170 RESID 17 (T): CA 62.331 62.331 61.820 0.511 RESID 17 (T): CB 70.040 70.040 68.959 1.081 RESID 17 (T): H 8.746 8.746 8.722 0.024 RESID 18 (T): N 107.517 107.517 116.281 -8.764 RESID 18 (T): HA 4.173 4.173 4.151 0.022 RESID 18 (T): CA 61.772 61.772 62.457 -0.685 RESID 18 (T): CB 69.121 69.121 68.975 0.146 RESID 18 (T): H 6.812 6.812 8.218 -1.406 RESID 19 (L): N 123.019 123.019 123.622 -0.603 RESID 19 (L): HA 4.583 4.583 4.398 0.185 RESID 19 (L): CA 54.180 54.180 54.553 -0.373 RESID 19 (L): CB 42.711 42.711 43.165 -0.454 RESID 19 (L): H 8.388 8.388 7.685 0.703 RESID 20 (S): N 117.870 117.870 115.282 2.588 RESID 20 (S): HA 4.863 4.863 4.941 -0.078 RESID 20 (S): CA 56.832 56.832 56.581 0.251 RESID 20 (S): CB 67.845 67.845 66.247 1.598 RESID 20 (S): H 9.714 9.714 9.053 0.661 RESID 21 (E): N 116.130 116.130 122.994 -6.864 RESID 21 (E): HA 3.740 3.740 4.001 -0.261 RESID 21 (E): CA 59.134 59.134 59.853 -0.719 RESID 21 (E): CB 30.854 30.854 29.365 1.489 RESID 21 (E): H 8.491 8.491 8.833 -0.342 RESID 22 (D): N 115.741 115.741 117.290 -1.549 RESID 22 (D): HA 4.650 4.650 4.563 0.087 RESID 22 (D): CA 55.156 55.156 55.766 -0.610 RESID 22 (D): CB 42.579 42.579 41.063 1.516 RESID 22 (D): H 7.936 7.936 8.426 -0.490 RESID 23 (D): N 119.945 119.945 117.629 2.316 RESID 23 (D): HA 4.841 4.841 4.831 0.010 RESID 23 (D): CA 55.223 55.223 53.735 1.488 RESID 23 (D): CB 42.782 42.782 43.067 -0.285 RESID 23 (D): H 7.313 7.313 8.024 -0.711 RESID 24 (T): N 107.918 107.918 108.939 -1.021 RESID 24 (T): HA 5.328 5.328 4.822 0.506 RESID 24 (T): CA 60.989 60.989 60.008 0.981 RESID 24 (T): CB 74.287 74.287 72.301 1.986 RESID 24 (T): H 9.630 9.630 7.818 1.812 RESID 25 (V): N 120.192 120.192 121.420 -1.228 RESID 25 (V): HA 3.334 3.334 3.728 -0.394 RESID 25 (V): CA 67.626 67.626 66.899 0.727 RESID 25 (V): CB 32.149 32.149 31.361 0.788 RESID 25 (V): H 8.260 8.260 8.802 -0.542 RESID 26 (L): N 119.941 119.941 118.214 1.727 RESID 26 (L): HA 3.872 3.872 4.017 -0.145 RESID 26 (L): CA 58.592 58.592 58.422 0.170 RESID 26 (L): CB 41.716 41.716 41.175 0.541 RESID 26 (L): H 8.523 8.523 7.255 1.268 RESID 27 (D): N 118.322 118.322 118.622 -0.300 RESID 27 (D): HA 4.273 4.273 4.438 -0.165 RESID 27 (D): CA 58.663 58.663 56.918 1.745 RESID 27 (D): CB 40.931 40.931 40.556 0.374 RESID 27 (D): H 7.581 7.581 8.356 -0.775 RESID 28 (L): N 122.021 122.021 120.133 1.888 RESID 28 (L): HA 4.083 4.083 4.198 -0.115 RESID 28 (L): CA 58.772 58.772 57.685 1.087 RESID 28 (L): CB 41.225 41.225 42.383 -1.158 RESID 28 (L): H 7.837 7.837 7.329 0.508 RESID 29 (K): N 119.086 119.086 119.552 -0.466 RESID 29 (K): HA 4.520 4.520 3.950 0.570 RESID 29 (K): CA 59.787 59.787 60.535 -0.748 RESID 29 (K): CB 34.297 34.297 32.136 2.161 RESID 29 (K): H 8.467 8.467 8.512 -0.045 RESID 30 (Q): N 119.268 119.268 118.868 0.400 RESID 30 (Q): HA 3.932 3.932 4.018 -0.086 RESID 30 (Q): CA 59.663 59.663 58.724 0.939 RESID 30 (Q): CB 27.806 27.806 27.954 -0.148 RESID 30 (Q): H 9.049 9.049 8.139 0.910 RESID 31 (F): N 121.690 121.690 120.325 1.365 RESID 31 (F): HA 4.218 4.218 4.294 -0.076 RESID 31 (F): CA 61.967 61.967 60.729 1.238 RESID 31 (F): CB 39.374 39.374 39.412 -0.038 RESID 31 (F): H 8.039 8.039 7.455 0.584 RESID 32 (L): N 118.232 118.232 118.044 0.188 RESID 32 (L): HA 3.637 3.637 3.911 -0.274 RESID 32 (L): CA 57.708 57.708 58.150 -0.442 RESID 32 (L): CB 41.270 41.270 41.284 -0.014 RESID 32 (L): H 8.776 8.776 8.400 0.376 RESID 33 (K): N 125.920 125.920 118.268 7.652 RESID 33 (K): HA 3.802 3.802 3.874 -0.072 RESID 33 (K): CA 60.116 60.116 59.102 1.014 RESID 33 (K): CB 31.701 31.701 31.504 0.197 RESID 33 (K): H 8.237 8.237 8.466 -0.230 RESID 34 (T): N 114.544 114.544 112.266 2.278 RESID 34 (T): HA 3.773 3.773 4.114 -0.341 RESID 34 (T): CA 65.749 65.749 63.706 2.043 RESID 34 (T): CB 68.620 68.620 68.595 0.025 RESID 34 (T): H 7.281 7.281 7.108 0.173 RESID 35 (L): N 117.590 117.590 120.811 -3.221 RESID 35 (L): HA 4.018 4.018 4.128 -0.110 RESID 35 (L): CA 57.015 57.015 57.157 -0.142 RESID 35 (L): CB 44.003 44.003 42.481 1.522 RESID 35 (L): H 6.752 6.752 7.603 -0.851 RESID 36 (T): N 104.865 104.865 110.373 -5.508 RESID 36 (T): HA 3.967 3.967 4.376 -0.409 RESID 36 (T): CA 62.756 62.756 62.143 0.613 RESID 36 (T): CB 72.343 72.343 70.523 1.820 RESID 36 (T): H 7.675 7.675 7.665 0.010 RESID 37 (G): N 109.795 109.795 109.527 0.268 RESID 37 (G): CA 45.559 45.559 44.306 1.253 RESID 37 (G): H 7.971 7.971 7.427 0.544 RESID 38 (V): N 122.557 122.557 119.909 2.648 RESID 38 (V): HA 3.638 3.638 4.055 -0.417 RESID 38 (V): CA 62.437 62.437 60.415 2.022 RESID 38 (V): CB 31.390 31.390 33.154 -1.764 RESID 38 (V): H 7.533 7.533 7.603 -0.070 RESID 39 (L): N 127.828 127.828 123.051 4.777 RESID 39 (L): HA 3.994 3.994 4.409 -0.415 RESID 39 (L): CA 54.437 54.437 53.443 0.994 RESID 39 (L): CB 40.557 40.557 40.040 0.517 RESID 39 (L): H 8.634 8.634 8.299 0.335 RESID 40 (P): HA 3.839 3.839 4.704 -0.865 RESID 40 (P): CA 66.989 66.989 64.725 2.264 RESID 40 (P): CB 32.322 32.322 31.964 0.358 RESID 41 (E): N 114.752 114.752 117.926 -3.174 RESID 41 (E): HA 4.071 4.071 4.078 -0.007 RESID 41 (E): CA 58.938 58.938 58.629 0.309 RESID 41 (E): CB 28.824 28.824 29.432 -0.608 RESID 41 (E): H 9.746 9.746 8.639 1.107 RESID 42 (R): N 118.145 118.145 115.770 2.375 RESID 42 (R): HA 4.315 4.315 4.438 -0.123 RESID 42 (R): CA 55.448 55.448 56.842 -1.394 RESID 42 (R): CB 31.105 31.105 31.839 -0.734 RESID 42 (R): H 7.938 7.938 7.542 0.396 RESID 43 (Q): N 118.250 118.250 118.584 -0.334 RESID 43 (Q): HA 4.251 4.251 4.757 -0.506 RESID 43 (Q): CA 56.537 56.537 54.617 1.920 RESID 43 (Q): CB 30.992 30.992 30.664 0.328 RESID 43 (Q): H 7.034 7.034 7.772 -0.738 RESID 44 (K): N 122.693 122.693 119.380 3.313 RESID 44 (K): HA 4.464 4.464 4.698 -0.234 RESID 44 (K): CA 55.552 55.552 54.751 0.801 RESID 44 (K): CB 34.325 34.325 34.774 -0.449 RESID 44 (K): H 8.806 8.806 8.809 -0.003 RESID 45 (L): N 124.806 124.806 124.010 0.796 RESID 45 (L): HA 4.943 4.943 4.242 0.701 RESID 45 (L): CA 53.542 53.542 55.139 -1.597 RESID 45 (L): CB 41.821 41.821 40.842 0.979 RESID 45 (L): H 8.704 8.704 8.614 0.090 RESID 46 (L): N 124.709 124.709 126.075 -1.366 RESID 46 (L): HA 4.358 4.358 4.345 0.013 RESID 46 (L): CA 55.759 55.759 56.958 -1.199 RESID 46 (L): CB 42.526 42.526 41.694 0.832 RESID 46 (L): H 8.751 8.751 7.878 0.873 RESID 47 (G): N 109.276 109.276 107.041 2.235 RESID 47 (G): CA 45.560 45.560 44.700 0.860 RESID 47 (G): H 8.300 8.300 8.366 -0.066 RESID 48 (L): N 119.707 119.707 117.616 2.091 RESID 48 (L): HA 4.590 4.590 4.207 0.383 RESID 48 (L): CA 53.945 53.945 56.437 -2.492 RESID 48 (L): CB 41.414 41.414 42.123 -0.709 RESID 48 (L): H 7.581 7.581 7.408 0.173 RESID 49 (K): N 124.527 124.527 117.463 7.064 RESID 49 (K): HA 4.852 4.852 4.584 0.268 RESID 49 (K): CA 55.663 55.663 54.798 0.865 RESID 49 (K): CB 37.581 37.581 34.615 2.966 RESID 49 (K): H 8.606 8.606 7.253 1.353 RESID 50 (V): N 119.184 119.184 121.780 -2.596 RESID 50 (V): HA 4.113 4.113 4.297 -0.184 RESID 50 (V): CA 61.865 61.865 60.217 1.648 RESID 50 (V): CB 34.734 34.734 35.148 -0.414 RESID 50 (V): H 8.799 8.799 8.348 0.451 RESID 51 (K): N 127.069 127.069 126.549 0.520 RESID 51 (K): HA 3.824 3.824 3.975 -0.151 RESID 51 (K): CA 57.407 57.407 57.005 0.402 RESID 51 (K): CB 30.655 30.655 30.865 -0.210 RESID 51 (K): H 9.451 9.451 9.075 0.376 RESID 52 (G): N 102.671 102.671 104.562 -1.891 RESID 52 (G): CA 45.810 45.810 45.019 0.791 RESID 52 (G): H 8.512 8.512 8.242 0.270 RESID 53 (K): N 121.307 121.307 121.593 -0.286 RESID 53 (K): HA 4.829 4.829 4.647 0.182 RESID 53 (K): CA 53.616 53.616 53.369 0.247 RESID 53 (K): CB 33.940 33.940 32.168 1.772 RESID 53 (K): H 7.781 7.781 7.878 -0.097 RESID 54 (P): HA 4.376 4.376 4.221 0.155 RESID 54 (P): CA 63.817 63.817 64.137 -0.320 RESID 54 (P): CB 32.151 32.151 31.767 0.384 RESID 55 (A): N 125.654 125.654 120.346 5.308 RESID 55 (A): HA 4.138 4.138 3.993 0.145 RESID 55 (A): CA 52.664 52.664 52.882 -0.218 RESID 55 (A): CB 20.044 20.044 17.797 2.247 RESID 55 (A): H 8.114 8.114 7.970 0.144 RESID 56 (E): N 122.313 122.313 118.898 3.415 RESID 56 (E): HA 4.215 4.215 4.027 0.188 RESID 56 (E): CA 56.089 56.089 59.108 -3.019 RESID 56 (E): CB 31.086 31.086 30.050 1.036 RESID 56 (E): H 8.179 8.179 8.691 -0.512 RESID 57 (N): N 115.140 115.140 109.309 5.831 RESID 57 (N): HA 4.229 4.229 4.671 -0.442 RESID 57 (N): CA 55.199 55.199 53.667 1.532 RESID 57 (N): CB 39.227 39.227 38.649 0.578 RESID 57 (N): H 8.504 8.504 7.931 0.573 RESID 58 (D): N 112.832 112.832 121.385 -8.553 RESID 58 (D): HA 4.488 4.488 4.507 -0.019 RESID 58 (D): CA 53.608 53.608 54.988 -1.380 RESID 58 (D): CB 40.304 40.304 40.601 -0.297 RESID 58 (D): H 8.198 8.198 8.505 -0.307 RESID 59 (V): N 122.073 122.073 120.089 1.984 RESID 59 (V): HA 3.593 3.593 4.001 -0.408 RESID 59 (V): CA 63.840 63.840 62.148 1.692 RESID 59 (V): CB 32.322 32.322 32.819 -0.497 RESID 59 (V): H 7.353 7.353 7.528 -0.175 RESID 60 (K): N 125.064 125.064 124.503 0.561 RESID 60 (K): HA 4.447 4.447 4.563 -0.116 RESID 60 (K): CA 56.185 56.185 55.495 0.690 RESID 60 (K): CB 33.105 33.105 33.693 -0.588 RESID 60 (K): H 8.339 8.339 8.171 0.168 RESID 61 (L): N 121.612 121.612 122.063 -0.451 RESID 61 (L): HA 3.776 3.776 3.988 -0.212 RESID 61 (L): CA 57.987 57.987 58.407 -0.420 RESID 61 (L): CB 40.832 40.832 41.724 -0.892 RESID 61 (L): H 9.423 9.423 8.849 0.574 RESID 62 (G): N 104.008 104.008 102.771 1.237 RESID 62 (G): CA 46.772 46.772 45.471 1.301 RESID 62 (G): H 9.107 9.107 8.286 0.821 RESID 63 (A): N 122.025 122.025 123.078 -1.053 RESID 63 (A): HA 4.273 4.273 4.347 -0.074 RESID 63 (A): CA 53.421 53.421 53.775 -0.354 RESID 63 (A): CB 18.816 18.816 18.906 -0.090 RESID 63 (A): H 7.755 7.755 7.589 0.166 RESID 64 (L): N 115.454 115.454 115.418 0.036 RESID 64 (L): HA 4.068 4.068 4.176 -0.108 RESID 64 (L): CA 55.567 55.567 55.690 -0.123 RESID 64 (L): CB 42.136 42.136 42.299 -0.163 RESID 64 (L): H 7.214 7.214 7.556 -0.342 RESID 65 (K): N 114.830 114.830 113.702 1.128 RESID 65 (K): HA 3.838 3.838 3.867 -0.029 RESID 65 (K): CA 56.737 56.737 56.580 0.157 RESID 65 (K): CB 29.307 29.307 29.153 0.154 RESID 65 (K): H 7.642 7.642 7.536 0.106 RESID 66 (L): N 119.305 119.305 120.326 -1.021 RESID 66 (L): HA 4.163 4.163 4.318 -0.155 RESID 66 (L): CA 54.847 54.847 54.542 0.305 RESID 66 (L): CB 42.712 42.712 42.870 -0.158 RESID 66 (L): H 8.516 8.516 7.585 0.931 RESID 67 (K): N 121.480 121.480 122.772 -1.292 RESID 67 (K): HA 4.497 4.497 4.407 0.090 RESID 67 (K): CA 54.152 54.152 55.145 -0.993 RESID 67 (K): CB 31.999 31.999 32.110 -0.111 RESID 67 (K): H 7.955 7.955 8.153 -0.198 RESID 68 (P): HA 4.169 4.169 4.701 -0.532 RESID 68 (P): CA 64.389 64.389 65.150 -0.760 RESID 68 (P): CB 32.214 32.214 32.444 -0.230 RESID 69 (N): N 115.414 115.414 116.386 -0.972 RESID 69 (N): HA 3.962 3.962 4.638 -0.676 RESID 69 (N): CA 55.021 55.021 53.466 1.555 RESID 69 (N): CB 37.047 37.047 38.218 -1.171 RESID 69 (N): H 8.966 8.966 8.178 0.787 RESID 70 (T): N 115.426 115.426 117.222 -1.796 RESID 70 (T): HA 3.949 3.949 4.082 -0.133 RESID 70 (T): CA 65.247 65.247 63.901 1.346 RESID 70 (T): CB 70.132 70.132 69.439 0.693 RESID 70 (T): H 7.712 7.712 7.699 0.013 RESID 71 (K): N 124.603 124.603 125.987 -1.384 RESID 71 (K): HA 5.179 5.179 4.969 0.210 RESID 71 (K): CA 55.340 55.340 55.552 -0.212 RESID 71 (K): CB 33.729 33.729 33.819 -0.090 RESID 71 (K): H 8.284 8.284 8.254 0.030 RESID 72 (I): N 123.505 123.505 123.586 -0.081 RESID 72 (I): HA 4.511 4.511 4.380 0.131 RESID 72 (I): CA 59.636 59.636 59.196 0.440 RESID 72 (I): CB 40.827 40.827 39.354 1.473 RESID 72 (I): H 9.142 9.142 8.458 0.684 RESID 73 (M): N 123.090 123.090 125.661 -2.571 RESID 73 (M): HA 5.122 5.122 4.940 0.182 RESID 73 (M): CA 54.949 54.949 55.265 -0.316 RESID 73 (M): CB 35.143 35.143 35.149 -0.006 RESID 73 (M): H 8.556 8.556 8.908 -0.352 RESID 74 (M): N 124.481 124.481 121.177 3.304 RESID 74 (M): HA 5.288 5.288 4.803 0.485 RESID 74 (M): CA 54.862 54.862 55.011 -0.149 RESID 74 (M): CB 36.294 36.294 35.641 0.653 RESID 74 (M): H 8.924 8.924 8.725 0.199 RESID 75 (M): N 123.963 123.963 123.623 0.340 RESID 75 (M): HA 5.093 5.093 5.004 0.089 RESID 75 (M): CA 54.265 54.265 54.325 -0.060 RESID 75 (M): CB 35.566 35.566 34.308 1.258 RESID 75 (M): H 9.112 9.112 8.285 0.827 RESID 76 (G): N 109.773 109.773 111.831 -2.058 RESID 76 (G): CA 45.901 45.901 45.367 0.534 RESID 76 (G): H 8.711 8.711 8.680 0.031 RESID 77 (T): N 113.345 113.345 114.183 -0.838 RESID 77 (T): HA 4.787 4.787 4.682 0.105 RESID 77 (T): CA 60.728 60.728 60.351 0.377 RESID 77 (T): CB 71.481 71.481 70.924 0.557 RESID 77 (T): H 8.280 8.280 8.266 0.014 RESID 78 (R): N 122.844 122.844 124.310 -1.466 RESID 78 (R): HA 4.148 4.148 4.228 -0.080 RESID 78 (R): CA 56.881 56.881 56.723 0.158 RESID 78 (R): CB 31.607 31.607 30.733 0.874 RESID 78 (R): H 8.852 8.852 8.536 0.316 RESID 79 (E): N 122.181 122.181 121.928 0.253 RESID 79 (E): HA 4.206 4.206 4.158 0.048 RESID 79 (E): CA 57.007 57.007 56.628 0.379 RESID 79 (E): CB 30.764 30.764 30.211 0.553 RESID 79 (E): H 8.300 8.300 8.505 -0.205 RESID 80 (E): N 126.965 126.965 119.833 7.132 RESID 80 (E): HA 4.049 4.049 4.708 -0.659 RESID 80 (E): CA 58.328 58.328 56.354 1.974 RESID 80 (E): CB 31.287 31.287 30.067 1.220 RESID 80 (E): H 8.015 8.015 8.567 -0.552 N HA C CA CB H RESID 3 (L): 0.399 -0.042 ----- -0.035 0.440 -0.125 RESID 4 (P): ----- -0.170 ----- 0.719 -1.016 ----- RESID 5 (I): 4.001 -0.477 ----- 0.367 1.140 0.603 RESID 6 (I): -0.141 0.142 ----- -0.764 0.002 -0.011 RESID 7 (V): -0.409 0.298 ----- 0.161 0.286 -0.016 RESID 8 (K): -0.308 0.037 ----- 0.496 1.189 0.446 RESID 9 (W): -2.519 0.312 ----- 0.976 0.630 0.365 RESID 10 (G): 0.734 ----- ----- 2.207 ----- 0.100 RESID 11 (G): 0.185 ----- ----- -0.016 ----- 0.429 RESID 12 (Q): 0.502 -0.160 ----- -0.047 0.231 0.000 RESID 13 (E): 1.156 0.004 ----- 0.366 -0.340 -0.197 RESID 14 (Y): 1.637 -0.210 ----- 0.001 -1.060 0.502 RESID 15 (S): -1.186 0.047 ----- 0.064 -0.496 -0.024 RESID 16 (V): 2.508 -0.146 ----- 0.082 -0.185 0.170 RESID 17 (T): -1.566 -0.170 ----- 0.511 1.081 0.024 RESID 18 (T): -8.764 0.022 ----- -0.685 0.146 -1.406 RESID 19 (L): -0.603 0.185 ----- -0.373 -0.454 0.703 RESID 20 (S): 2.588 -0.078 ----- 0.251 1.598 0.661 RESID 21 (E): -6.864 -0.261 ----- -0.719 1.489 -0.342 RESID 22 (D): -1.549 0.087 ----- -0.610 1.516 -0.490 RESID 23 (D): 2.316 0.010 ----- 1.488 -0.285 -0.711 RESID 24 (T): -1.021 0.506 ----- 0.981 1.986 1.812 RESID 25 (V): -1.228 -0.394 ----- 0.727 0.788 -0.542 RESID 26 (L): 1.727 -0.145 ----- 0.170 0.541 1.268 RESID 27 (D): -0.300 -0.165 ----- 1.745 0.374 -0.775 RESID 28 (L): 1.888 -0.115 ----- 1.087 -1.158 0.508 RESID 29 (K): -0.466 0.570 ----- -0.748 2.161 -0.045 RESID 30 (Q): 0.400 -0.086 ----- 0.939 -0.148 0.910 RESID 31 (F): 1.365 -0.076 ----- 1.238 -0.038 0.584 RESID 32 (L): 0.188 -0.274 ----- -0.442 -0.014 0.376 RESID 33 (K): 7.652 -0.072 ----- 1.014 0.197 -0.230 RESID 34 (T): 2.278 -0.341 ----- 2.043 0.025 0.173 RESID 35 (L): -3.221 -0.110 ----- -0.142 1.522 -0.851 RESID 36 (T): -5.508 -0.409 ----- 0.613 1.820 0.010 RESID 37 (G): 0.268 ----- ----- 1.253 ----- 0.544 RESID 38 (V): 2.648 -0.417 ----- 2.022 -1.764 -0.070 RESID 39 (L): 4.777 -0.415 ----- 0.994 0.517 0.335 RESID 40 (P): ----- -0.865 ----- 2.264 0.358 ----- RESID 41 (E): -3.174 -0.007 ----- 0.309 -0.608 1.107 RESID 42 (R): 2.375 -0.123 ----- -1.394 -0.734 0.396 RESID 43 (Q): -0.334 -0.506 ----- 1.920 0.328 -0.738 RESID 44 (K): 3.313 -0.234 ----- 0.801 -0.449 -0.003 RESID 45 (L): 0.796 0.701 ----- -1.597 0.979 0.090 RESID 46 (L): -1.366 0.013 ----- -1.199 0.832 0.873 RESID 47 (G): 2.235 ----- ----- 0.860 ----- -0.066 RESID 48 (L): 2.091 0.383 ----- -2.492 -0.709 0.173 RESID 49 (K): 7.064 0.268 ----- 0.865 2.966 1.353 RESID 50 (V): -2.596 -0.184 ----- 1.648 -0.414 0.451 RESID 51 (K): 0.520 -0.151 ----- 0.402 -0.210 0.376 RESID 52 (G): -1.891 ----- ----- 0.791 ----- 0.270 RESID 53 (K): -0.286 0.182 ----- 0.247 1.772 -0.097 RESID 54 (P): ----- 0.155 ----- -0.320 0.384 ----- RESID 55 (A): 5.308 0.145 ----- -0.218 2.247 0.144 RESID 56 (E): 3.415 0.188 ----- -3.019 1.036 -0.512 RESID 57 (N): 5.831 -0.442 ----- 1.532 0.578 0.573 RESID 58 (D): -8.553 -0.019 ----- -1.380 -0.297 -0.307 RESID 59 (V): 1.984 -0.408 ----- 1.692 -0.497 -0.175 RESID 60 (K): 0.561 -0.116 ----- 0.690 -0.588 0.168 RESID 61 (L): -0.451 -0.212 ----- -0.420 -0.892 0.574 RESID 62 (G): 1.237 ----- ----- 1.301 ----- 0.821 RESID 63 (A): -1.053 -0.074 ----- -0.354 -0.090 0.166 RESID 64 (L): 0.036 -0.108 ----- -0.123 -0.163 -0.342 RESID 65 (K): 1.128 -0.029 ----- 0.157 0.154 0.106 RESID 66 (L): -1.021 -0.155 ----- 0.305 -0.158 0.931 RESID 67 (K): -1.292 0.090 ----- -0.993 -0.111 -0.198 RESID 68 (P): ----- -0.532 ----- -0.760 -0.230 ----- RESID 69 (N): -0.972 -0.676 ----- 1.555 -1.171 0.787 RESID 70 (T): -1.796 -0.133 ----- 1.346 0.693 0.013 RESID 71 (K): -1.384 0.210 ----- -0.212 -0.090 0.030 RESID 72 (I): -0.081 0.131 ----- 0.440 1.473 0.684 RESID 73 (M): -2.571 0.182 ----- -0.316 -0.006 -0.352 RESID 74 (M): 3.304 0.485 ----- -0.149 0.653 0.199 RESID 75 (M): 0.340 0.089 ----- -0.060 1.258 0.827 RESID 76 (G): -2.058 ----- ----- 0.534 ----- 0.031 RESID 77 (T): -0.838 0.105 ----- 0.377 0.557 0.014 RESID 78 (R): -1.466 -0.080 ----- 0.158 0.874 0.316 RESID 79 (E): 0.253 0.048 ----- 0.379 0.553 -0.205 RESID 80 (E): 7.132 -0.659 ----- 1.974 1.220 -0.552 DATA CS_STAT_INFO N RMS: 2.986 ppm Count: 75 Average Difference: -0.294 +/- 2.992 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 86 Average Difference: 0.053 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 79 Average Difference: -0.343 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 0.968 ppm Count: 72 Average Difference: -0.333 +/- 0.915 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 75 Average Difference: -0.170 +/- 0.541 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 122.596 3.418 RESID 2 (A): HA 4.033 4.033 4.745 -0.712 RESID 2 (A): CA 53.215 53.215 51.346 1.869 RESID 2 (A): CB 19.376 19.376 20.396 -1.020 RESID 2 (A): H 8.410 8.410 8.300 0.110 RESID 3 (L): N 123.255 123.255 123.924 -0.669 RESID 3 (L): HA 4.646 4.646 4.611 0.035 RESID 3 (L): CA 51.817 51.817 52.241 -0.424 RESID 3 (L): CB 43.557 43.557 43.218 0.339 RESID 3 (L): H 8.271 8.271 8.489 -0.218 RESID 4 (P): HA 4.606 4.606 4.548 0.058 RESID 4 (P): CA 63.240 63.240 62.419 0.821 RESID 4 (P): CB 32.070 32.070 32.722 -0.652 RESID 5 (I): N 122.161 122.161 118.174 3.987 RESID 5 (I): HA 4.359 4.359 4.838 -0.479 RESID 5 (I): CA 60.833 60.833 60.489 0.344 RESID 5 (I): CB 43.943 43.943 42.708 1.235 RESID 5 (I): H 8.317 8.317 7.698 0.619 RESID 6 (I): N 125.649 125.649 126.311 -0.662 RESID 6 (I): HA 4.921 4.921 4.722 0.199 RESID 6 (I): CA 59.865 59.865 60.861 -0.996 RESID 6 (I): CB 40.264 40.264 40.312 -0.048 RESID 6 (I): H 8.408 8.408 8.448 -0.040 RESID 7 (V): N 125.741 125.741 126.769 -1.028 RESID 7 (V): HA 4.930 4.930 4.711 0.219 RESID 7 (V): CA 60.363 60.363 60.480 -0.117 RESID 7 (V): CB 34.759 34.759 35.138 -0.379 RESID 7 (V): H 9.155 9.155 9.138 0.017 RESID 8 (K): N 128.098 128.098 128.774 -0.676 RESID 8 (K): HA 5.232 5.232 5.461 -0.229 RESID 8 (K): CA 55.275 55.275 54.555 0.720 RESID 8 (K): CB 34.935 34.935 34.510 0.425 RESID 8 (K): H 9.174 9.174 8.933 0.241 RESID 9 (W): N 125.952 125.952 128.219 -2.267 RESID 9 (W): HA 5.185 5.185 4.917 0.268 RESID 9 (W): CA 57.734 57.734 56.630 1.104 RESID 9 (W): CB 31.561 31.561 31.349 0.211 RESID 9 (W): H 8.844 8.844 8.385 0.459 RESID 10 (G): N 117.044 117.044 116.446 0.598 RESID 10 (G): CA 47.101 47.101 45.130 1.971 RESID 10 (G): H 8.683 8.683 8.501 0.182 RESID 11 (G): N 109.364 109.364 110.957 -1.593 RESID 11 (G): CA 45.460 45.460 45.302 0.158 RESID 11 (G): H 8.600 8.600 8.101 0.499 RESID 12 (Q): N 119.388 119.388 119.837 -0.449 RESID 12 (Q): HA 4.483 4.483 4.625 -0.142 RESID 12 (Q): CA 54.502 54.502 54.766 -0.264 RESID 12 (Q): CB 32.178 32.178 31.869 0.309 RESID 12 (Q): H 7.865 7.865 7.704 0.161 RESID 13 (E): N 119.756 119.756 121.755 -1.999 RESID 13 (E): HA 4.880 4.880 4.825 0.055 RESID 13 (E): CA 55.655 55.655 55.449 0.206 RESID 13 (E): CB 32.306 32.306 31.697 0.609 RESID 13 (E): H 8.172 8.172 8.472 -0.300 RESID 14 (Y): N 122.812 122.812 122.069 0.743 RESID 14 (Y): HA 4.601 4.601 4.771 -0.170 RESID 14 (Y): CA 57.246 57.246 56.773 0.473 RESID 14 (Y): CB 40.544 40.544 41.228 -0.685 RESID 14 (Y): H 9.381 9.381 8.790 0.591 RESID 15 (S): N 118.339 118.339 119.677 -1.338 RESID 15 (S): HA 4.747 4.747 4.597 0.150 RESID 15 (S): CA 58.099 58.099 57.958 0.141 RESID 15 (S): CB 63.394 63.394 63.786 -0.392 RESID 15 (S): H 8.802 8.802 8.669 0.133 RESID 16 (V): N 128.611 128.611 125.295 3.316 RESID 16 (V): HA 4.205 4.205 4.332 -0.127 RESID 16 (V): CA 62.344 62.344 62.390 -0.046 RESID 16 (V): CB 32.528 32.528 32.828 -0.300 RESID 16 (V): H 9.005 9.005 8.881 0.124 RESID 17 (T): N 116.170 116.170 117.475 -1.305 RESID 17 (T): HA 4.533 4.533 4.669 -0.136 RESID 17 (T): CA 62.331 62.331 61.910 0.421 RESID 17 (T): CB 70.040 70.040 68.830 1.210 RESID 17 (T): H 8.746 8.746 8.595 0.151 RESID 18 (T): N 107.517 107.517 115.990 -8.473 RESID 18 (T): HA 4.173 4.173 4.152 0.021 RESID 18 (T): CA 61.772 61.772 62.424 -0.652 RESID 18 (T): CB 69.121 69.121 68.913 0.208 RESID 18 (T): H 6.812 6.812 7.977 -1.165 RESID 19 (L): N 123.019 123.019 122.939 0.080 RESID 19 (L): HA 4.583 4.583 4.386 0.197 RESID 19 (L): CA 54.180 54.180 54.406 -0.226 RESID 19 (L): CB 42.711 42.711 43.015 -0.304 RESID 19 (L): H 8.388 8.388 7.818 0.570 RESID 20 (S): N 117.870 117.870 115.553 2.317 RESID 20 (S): HA 4.863 4.863 4.906 -0.043 RESID 20 (S): CA 56.832 56.832 56.760 0.072 RESID 20 (S): CB 67.845 67.845 66.751 1.094 RESID 20 (S): H 9.714 9.714 8.852 0.862 RESID 21 (E): N 116.130 116.130 121.916 -5.786 RESID 21 (E): HA 3.740 3.740 4.003 -0.263 RESID 21 (E): CA 59.134 59.134 59.551 -0.417 RESID 21 (E): CB 30.854 30.854 29.306 1.548 RESID 21 (E): H 8.491 8.491 8.882 -0.391 RESID 22 (D): N 115.741 115.741 118.009 -2.268 RESID 22 (D): HA 4.650 4.650 4.521 0.129 RESID 22 (D): CA 55.156 55.156 55.861 -0.705 RESID 22 (D): CB 42.579 42.579 41.078 1.500 RESID 22 (D): H 7.936 7.936 8.441 -0.505 RESID 23 (D): N 119.945 119.945 118.191 1.754 RESID 23 (D): HA 4.841 4.841 4.785 0.056 RESID 23 (D): CA 55.223 55.223 53.777 1.446 RESID 23 (D): CB 42.782 42.782 42.489 0.293 RESID 23 (D): H 7.313 7.313 8.022 -0.709 RESID 24 (T): N 107.918 107.918 109.593 -1.675 RESID 24 (T): HA 5.328 5.328 4.819 0.509 RESID 24 (T): CA 60.989 60.989 60.207 0.782 RESID 24 (T): CB 74.287 74.287 72.083 2.204 RESID 24 (T): H 9.630 9.630 7.808 1.822 RESID 25 (V): N 120.192 120.192 121.359 -1.167 RESID 25 (V): HA 3.334 3.334 3.701 -0.367 RESID 25 (V): CA 67.626 67.626 67.196 0.430 RESID 25 (V): CB 32.149 32.149 31.560 0.589 RESID 25 (V): H 8.260 8.260 8.561 -0.301 RESID 26 (L): N 119.941 119.941 118.502 1.439 RESID 26 (L): HA 3.872 3.872 4.023 -0.151 RESID 26 (L): CA 58.592 58.592 58.167 0.425 RESID 26 (L): CB 41.716 41.716 41.274 0.442 RESID 26 (L): H 8.523 8.523 7.279 1.244 RESID 27 (D): N 118.322 118.322 118.809 -0.487 RESID 27 (D): HA 4.273 4.273 4.425 -0.152 RESID 27 (D): CA 58.663 58.663 56.863 1.800 RESID 27 (D): CB 40.931 40.931 40.519 0.412 RESID 27 (D): H 7.581 7.581 8.352 -0.771 RESID 28 (L): N 122.021 122.021 120.184 1.837 RESID 28 (L): HA 4.083 4.083 4.154 -0.071 RESID 28 (L): CA 58.772 58.772 58.121 0.651 RESID 28 (L): CB 41.225 41.225 42.285 -1.060 RESID 28 (L): H 7.837 7.837 7.300 0.537 RESID 29 (K): N 119.086 119.086 119.925 -0.839 RESID 29 (K): HA 4.520 4.520 3.930 0.590 RESID 29 (K): CA 59.787 59.787 60.392 -0.605 RESID 29 (K): CB 34.297 34.297 32.123 2.174 RESID 29 (K): H 8.467 8.467 8.571 -0.104 RESID 30 (Q): N 119.268 119.268 118.035 1.233 RESID 30 (Q): HA 3.932 3.932 4.034 -0.102 RESID 30 (Q): CA 59.663 59.663 58.667 0.996 RESID 30 (Q): CB 27.806 27.806 28.010 -0.204 RESID 30 (Q): H 9.049 9.049 8.021 1.028 RESID 31 (F): N 121.690 121.690 120.289 1.401 RESID 31 (F): HA 4.218 4.218 4.302 -0.084 RESID 31 (F): CA 61.967 61.967 60.469 1.498 RESID 31 (F): CB 39.374 39.374 39.611 -0.237 RESID 31 (F): H 8.039 8.039 7.432 0.607 RESID 32 (L): N 118.232 118.232 118.073 0.159 RESID 32 (L): HA 3.637 3.637 3.880 -0.243 RESID 32 (L): CA 57.708 57.708 58.159 -0.451 RESID 32 (L): CB 41.270 41.270 41.264 0.006 RESID 32 (L): H 8.776 8.776 8.419 0.357 RESID 33 (K): N 125.920 125.920 118.897 7.023 RESID 33 (K): HA 3.802 3.802 3.867 -0.065 RESID 33 (K): CA 60.116 60.116 59.094 1.022 RESID 33 (K): CB 31.701 31.701 31.465 0.236 RESID 33 (K): H 8.237 8.237 8.459 -0.222 RESID 34 (T): N 114.544 114.544 112.072 2.472 RESID 34 (T): HA 3.773 3.773 4.058 -0.285 RESID 34 (T): CA 65.749 65.749 63.858 1.891 RESID 34 (T): CB 68.620 68.620 68.722 -0.102 RESID 34 (T): H 7.281 7.281 7.060 0.221 RESID 35 (L): N 117.590 117.590 120.654 -3.064 RESID 35 (L): HA 4.018 4.018 4.079 -0.061 RESID 35 (L): CA 57.015 57.015 57.094 -0.079 RESID 35 (L): CB 44.003 44.003 42.526 1.477 RESID 35 (L): H 6.752 6.752 7.634 -0.882 RESID 36 (T): N 104.865 104.865 110.004 -5.139 RESID 36 (T): HA 3.967 3.967 4.312 -0.345 RESID 36 (T): CA 62.756 62.756 62.252 0.505 RESID 36 (T): CB 72.343 72.343 69.931 2.412 RESID 36 (T): H 7.675 7.675 7.608 0.067 RESID 37 (G): N 109.795 109.795 109.501 0.294 RESID 37 (G): CA 45.559 45.559 44.386 1.173 RESID 37 (G): H 7.971 7.971 7.376 0.595 RESID 38 (V): N 122.557 122.557 119.802 2.755 RESID 38 (V): HA 3.638 3.638 4.014 -0.376 RESID 38 (V): CA 62.437 62.437 60.395 2.042 RESID 38 (V): CB 31.390 31.390 33.218 -1.828 RESID 38 (V): H 7.533 7.533 7.371 0.162 RESID 39 (L): N 127.828 127.828 123.029 4.799 RESID 39 (L): HA 3.994 3.994 4.445 -0.451 RESID 39 (L): CA 54.437 54.437 53.497 0.940 RESID 39 (L): CB 40.557 40.557 40.186 0.371 RESID 39 (L): H 8.634 8.634 8.260 0.374 RESID 40 (P): HA 3.839 3.839 4.563 -0.724 RESID 40 (P): CA 66.989 66.989 64.728 2.261 RESID 40 (P): CB 32.322 32.322 31.978 0.344 RESID 41 (E): N 114.752 114.752 118.021 -3.269 RESID 41 (E): HA 4.071 4.071 4.074 -0.003 RESID 41 (E): CA 58.938 58.938 58.550 0.389 RESID 41 (E): CB 28.824 28.824 29.460 -0.636 RESID 41 (E): H 9.746 9.746 8.677 1.069 RESID 42 (R): N 118.145 118.145 115.847 2.298 RESID 42 (R): HA 4.315 4.315 4.420 -0.105 RESID 42 (R): CA 55.448 55.448 56.911 -1.463 RESID 42 (R): CB 31.105 31.105 31.944 -0.839 RESID 42 (R): H 7.938 7.938 7.549 0.389 RESID 43 (Q): N 118.250 118.250 118.400 -0.150 RESID 43 (Q): HA 4.251 4.251 4.791 -0.540 RESID 43 (Q): CA 56.537 56.537 54.733 1.804 RESID 43 (Q): CB 30.992 30.992 30.951 0.041 RESID 43 (Q): H 7.034 7.034 7.783 -0.749 RESID 44 (K): N 122.693 122.693 119.621 3.072 RESID 44 (K): HA 4.464 4.464 4.737 -0.273 RESID 44 (K): CA 55.552 55.552 54.542 1.010 RESID 44 (K): CB 34.325 34.325 34.930 -0.605 RESID 44 (K): H 8.806 8.806 8.951 -0.145 RESID 45 (L): N 124.806 124.806 124.256 0.550 RESID 45 (L): HA 4.943 4.943 4.249 0.694 RESID 45 (L): CA 53.542 53.542 55.114 -1.572 RESID 45 (L): CB 41.821 41.821 40.877 0.944 RESID 45 (L): H 8.704 8.704 8.725 -0.021 RESID 46 (L): N 124.709 124.709 126.218 -1.509 RESID 46 (L): HA 4.358 4.358 4.355 0.003 RESID 46 (L): CA 55.759 55.759 56.988 -1.229 RESID 46 (L): CB 42.526 42.526 41.672 0.854 RESID 46 (L): H 8.751 8.751 7.861 0.890 RESID 47 (G): N 109.276 109.276 106.966 2.310 RESID 47 (G): CA 45.560 45.560 44.721 0.839 RESID 47 (G): H 8.300 8.300 8.388 -0.088 RESID 48 (L): N 119.707 119.707 117.388 2.319 RESID 48 (L): HA 4.590 4.590 4.191 0.399 RESID 48 (L): CA 53.945 53.945 56.518 -2.573 RESID 48 (L): CB 41.414 41.414 42.126 -0.712 RESID 48 (L): H 7.581 7.581 7.398 0.183 RESID 49 (K): N 124.527 124.527 117.582 6.945 RESID 49 (K): HA 4.852 4.852 4.558 0.294 RESID 49 (K): CA 55.663 55.663 54.892 0.771 RESID 49 (K): CB 37.581 37.581 34.387 3.194 RESID 49 (K): H 8.606 8.606 7.304 1.302 RESID 50 (V): N 119.184 119.184 122.245 -3.061 RESID 50 (V): HA 4.113 4.113 4.283 -0.170 RESID 50 (V): CA 61.865 61.865 60.198 1.667 RESID 50 (V): CB 34.734 34.734 35.172 -0.438 RESID 50 (V): H 8.799 8.799 8.741 0.058 RESID 51 (K): N 127.069 127.069 126.426 0.643 RESID 51 (K): HA 3.824 3.824 3.987 -0.163 RESID 51 (K): CA 57.407 57.407 57.124 0.283 RESID 51 (K): CB 30.655 30.655 30.190 0.465 RESID 51 (K): H 9.451 9.451 9.046 0.405 RESID 52 (G): N 102.671 102.671 101.670 1.001 RESID 52 (G): CA 45.810 45.810 44.867 0.943 RESID 52 (G): H 8.512 8.512 8.323 0.189 RESID 53 (K): N 121.307 121.307 122.033 -0.726 RESID 53 (K): HA 4.829 4.829 4.663 0.166 RESID 53 (K): CA 53.616 53.616 52.959 0.657 RESID 53 (K): CB 33.940 33.940 32.621 1.319 RESID 53 (K): H 7.781 7.781 7.833 -0.052 RESID 54 (P): HA 4.376 4.376 4.216 0.160 RESID 54 (P): CA 63.817 63.817 64.309 -0.492 RESID 54 (P): CB 32.151 32.151 31.859 0.292 RESID 55 (A): N 125.654 125.654 118.571 7.083 RESID 55 (A): HA 4.138 4.138 3.935 0.203 RESID 55 (A): CA 52.664 52.664 52.928 -0.264 RESID 55 (A): CB 20.044 20.044 17.889 2.155 RESID 55 (A): H 8.114 8.114 8.101 0.013 RESID 56 (E): N 122.313 122.313 118.203 4.110 RESID 56 (E): HA 4.215 4.215 4.042 0.173 RESID 56 (E): CA 56.089 56.089 59.315 -3.226 RESID 56 (E): CB 31.086 31.086 30.179 0.907 RESID 56 (E): H 8.179 8.179 8.632 -0.453 RESID 57 (N): N 115.140 115.140 109.998 5.142 RESID 57 (N): HA 4.229 4.229 4.693 -0.464 RESID 57 (N): CA 55.199 55.199 53.930 1.269 RESID 57 (N): CB 39.227 39.227 38.445 0.782 RESID 57 (N): H 8.504 8.504 7.952 0.552 RESID 58 (D): N 112.832 112.832 119.803 -6.971 RESID 58 (D): HA 4.488 4.488 4.524 -0.036 RESID 58 (D): CA 53.608 53.608 54.516 -0.908 RESID 58 (D): CB 40.304 40.304 40.776 -0.472 RESID 58 (D): H 8.198 8.198 8.491 -0.293 RESID 59 (V): N 122.073 122.073 119.341 2.732 RESID 59 (V): HA 3.593 3.593 4.096 -0.503 RESID 59 (V): CA 63.840 63.840 61.129 2.711 RESID 59 (V): CB 32.322 32.322 33.157 -0.835 RESID 59 (V): H 7.353 7.353 7.472 -0.119 RESID 60 (K): N 125.064 125.064 124.264 0.800 RESID 60 (K): HA 4.447 4.447 4.540 -0.093 RESID 60 (K): CA 56.185 56.185 55.537 0.648 RESID 60 (K): CB 33.105 33.105 33.548 -0.443 RESID 60 (K): H 8.339 8.339 8.282 0.057 RESID 61 (L): N 121.612 121.612 122.686 -1.074 RESID 61 (L): HA 3.776 3.776 3.995 -0.219 RESID 61 (L): CA 57.987 57.987 57.913 0.074 RESID 61 (L): CB 40.832 40.832 41.715 -0.883 RESID 61 (L): H 9.423 9.423 8.896 0.527 RESID 62 (G): N 104.008 104.008 103.470 0.538 RESID 62 (G): CA 46.772 46.772 45.701 1.071 RESID 62 (G): H 9.107 9.107 7.930 1.177 RESID 63 (A): N 122.025 122.025 122.435 -0.410 RESID 63 (A): HA 4.273 4.273 4.418 -0.145 RESID 63 (A): CA 53.421 53.421 53.234 0.187 RESID 63 (A): CB 18.816 18.816 18.996 -0.180 RESID 63 (A): H 7.755 7.755 7.707 0.048 RESID 64 (L): N 115.454 115.454 114.626 0.828 RESID 64 (L): HA 4.068 4.068 4.262 -0.194 RESID 64 (L): CA 55.567 55.567 54.734 0.833 RESID 64 (L): CB 42.136 42.136 42.191 -0.055 RESID 64 (L): H 7.214 7.214 7.261 -0.047 RESID 65 (K): N 114.830 114.830 115.032 -0.202 RESID 65 (K): HA 3.838 3.838 3.893 -0.055 RESID 65 (K): CA 56.737 56.737 56.886 -0.149 RESID 65 (K): CB 29.307 29.307 29.410 -0.103 RESID 65 (K): H 7.642 7.642 7.789 -0.147 RESID 66 (L): N 119.305 119.305 119.299 0.006 RESID 66 (L): HA 4.163 4.163 4.352 -0.189 RESID 66 (L): CA 54.847 54.847 54.120 0.727 RESID 66 (L): CB 42.712 42.712 43.644 -0.932 RESID 66 (L): H 8.516 8.516 7.832 0.684 RESID 67 (K): N 121.480 121.480 122.964 -1.484 RESID 67 (K): HA 4.497 4.497 4.413 0.084 RESID 67 (K): CA 54.152 54.152 55.701 -1.549 RESID 67 (K): CB 31.999 31.999 32.226 -0.227 RESID 67 (K): H 7.955 7.955 8.151 -0.196 RESID 68 (P): HA 4.169 4.169 4.637 -0.468 RESID 68 (P): CA 64.389 64.389 65.126 -0.737 RESID 68 (P): CB 32.214 32.214 32.327 -0.113 RESID 69 (N): N 115.414 115.414 116.349 -0.935 RESID 69 (N): HA 3.962 3.962 4.627 -0.665 RESID 69 (N): CA 55.021 55.021 53.690 1.331 RESID 69 (N): CB 37.047 37.047 38.485 -1.438 RESID 69 (N): H 8.966 8.966 8.246 0.720 RESID 70 (T): N 115.426 115.426 117.013 -1.587 RESID 70 (T): HA 3.949 3.949 4.122 -0.173 RESID 70 (T): CA 65.247 65.247 64.082 1.165 RESID 70 (T): CB 70.132 70.132 69.530 0.602 RESID 70 (T): H 7.712 7.712 7.696 0.016 RESID 71 (K): N 124.603 124.603 125.734 -1.131 RESID 71 (K): HA 5.179 5.179 4.866 0.313 RESID 71 (K): CA 55.340 55.340 55.475 -0.135 RESID 71 (K): CB 33.729 33.729 33.868 -0.139 RESID 71 (K): H 8.284 8.284 8.268 0.016 RESID 72 (I): N 123.505 123.505 123.554 -0.049 RESID 72 (I): HA 4.511 4.511 4.385 0.126 RESID 72 (I): CA 59.636 59.636 59.268 0.368 RESID 72 (I): CB 40.827 40.827 39.703 1.123 RESID 72 (I): H 9.142 9.142 8.469 0.673 RESID 73 (M): N 123.090 123.090 125.424 -2.334 RESID 73 (M): HA 5.122 5.122 5.180 -0.058 RESID 73 (M): CA 54.949 54.949 55.028 -0.079 RESID 73 (M): CB 35.143 35.143 35.343 -0.200 RESID 73 (M): H 8.556 8.556 8.859 -0.303 RESID 74 (M): N 124.481 124.481 121.201 3.280 RESID 74 (M): HA 5.288 5.288 4.937 0.351 RESID 74 (M): CA 54.862 54.862 55.029 -0.167 RESID 74 (M): CB 36.294 36.294 35.320 0.974 RESID 74 (M): H 8.924 8.924 8.778 0.146 RESID 75 (M): N 123.963 123.963 123.477 0.486 RESID 75 (M): HA 5.093 5.093 5.024 0.069 RESID 75 (M): CA 54.265 54.265 54.360 -0.095 RESID 75 (M): CB 35.566 35.566 33.944 1.622 RESID 75 (M): H 9.112 9.112 8.384 0.728 RESID 76 (G): N 109.773 109.773 110.779 -1.006 RESID 76 (G): CA 45.901 45.901 45.168 0.733 RESID 76 (G): H 8.711 8.711 8.786 -0.075 RESID 77 (T): N 113.345 113.345 114.335 -0.990 RESID 77 (T): HA 4.787 4.787 4.638 0.149 RESID 77 (T): CA 60.728 60.728 60.485 0.243 RESID 77 (T): CB 71.481 71.481 70.646 0.835 RESID 77 (T): H 8.280 8.280 8.286 -0.006 RESID 78 (R): N 122.844 122.844 124.542 -1.698 RESID 78 (R): HA 4.148 4.148 4.296 -0.148 RESID 78 (R): CA 56.881 56.881 56.355 0.526 RESID 78 (R): CB 31.607 31.607 30.785 0.822 RESID 78 (R): H 8.852 8.852 8.527 0.325 RESID 79 (E): N 122.181 122.181 123.628 -1.447 RESID 79 (E): HA 4.206 4.206 4.174 0.032 RESID 79 (E): CA 57.007 57.007 57.394 -0.387 RESID 79 (E): CB 30.764 30.764 30.008 0.756 RESID 79 (E): H 8.300 8.300 8.629 -0.329 RESID 80 (E): N 126.965 126.965 119.771 7.194 RESID 80 (E): HA 4.049 4.049 4.528 -0.479 RESID 80 (E): CA 58.328 58.328 56.426 1.902 RESID 80 (E): CB 31.287 31.287 29.512 1.775 RESID 80 (E): H 8.015 8.015 8.573 -0.558 N HA C CA CB H RESID 3 (L): -0.669 0.035 ----- -0.424 0.339 -0.218 RESID 4 (P): ----- 0.058 ----- 0.821 -0.652 ----- RESID 5 (I): 3.987 -0.479 ----- 0.344 1.235 0.619 RESID 6 (I): -0.662 0.199 ----- -0.996 -0.048 -0.040 RESID 7 (V): -1.028 0.219 ----- -0.117 -0.379 0.017 RESID 8 (K): -0.676 -0.229 ----- 0.720 0.425 0.241 RESID 9 (W): -2.267 0.268 ----- 1.104 0.211 0.459 RESID 10 (G): 0.598 ----- ----- 1.971 ----- 0.182 RESID 11 (G): -1.593 ----- ----- 0.158 ----- 0.499 RESID 12 (Q): -0.449 -0.142 ----- -0.264 0.309 0.161 RESID 13 (E): -1.999 0.055 ----- 0.206 0.609 -0.300 RESID 14 (Y): 0.743 -0.170 ----- 0.473 -0.685 0.591 RESID 15 (S): -1.338 0.150 ----- 0.141 -0.392 0.133 RESID 16 (V): 3.316 -0.127 ----- -0.046 -0.300 0.124 RESID 17 (T): -1.305 -0.136 ----- 0.421 1.210 0.151 RESID 18 (T): -8.473 0.021 ----- -0.652 0.208 -1.165 RESID 19 (L): 0.080 0.197 ----- -0.226 -0.304 0.570 RESID 20 (S): 2.317 -0.043 ----- 0.072 1.094 0.862 RESID 21 (E): -5.786 -0.263 ----- -0.417 1.548 -0.391 RESID 22 (D): -2.268 0.129 ----- -0.705 1.500 -0.505 RESID 23 (D): 1.754 0.056 ----- 1.446 0.293 -0.709 RESID 24 (T): -1.675 0.509 ----- 0.782 2.204 1.822 RESID 25 (V): -1.167 -0.367 ----- 0.430 0.589 -0.301 RESID 26 (L): 1.439 -0.151 ----- 0.425 0.442 1.244 RESID 27 (D): -0.487 -0.152 ----- 1.800 0.412 -0.771 RESID 28 (L): 1.837 -0.071 ----- 0.651 -1.060 0.537 RESID 29 (K): -0.839 0.590 ----- -0.605 2.174 -0.104 RESID 30 (Q): 1.233 -0.102 ----- 0.996 -0.204 1.028 RESID 31 (F): 1.401 -0.084 ----- 1.498 -0.237 0.607 RESID 32 (L): 0.159 -0.243 ----- -0.451 0.006 0.357 RESID 33 (K): 7.023 -0.065 ----- 1.022 0.236 -0.222 RESID 34 (T): 2.472 -0.285 ----- 1.891 -0.102 0.221 RESID 35 (L): -3.064 -0.061 ----- -0.079 1.477 -0.882 RESID 36 (T): -5.139 -0.345 ----- 0.505 2.412 0.067 RESID 37 (G): 0.294 ----- ----- 1.173 ----- 0.595 RESID 38 (V): 2.755 -0.376 ----- 2.042 -1.828 0.162 RESID 39 (L): 4.799 -0.451 ----- 0.940 0.371 0.374 RESID 40 (P): ----- -0.724 ----- 2.261 0.344 ----- RESID 41 (E): -3.269 -0.003 ----- 0.389 -0.636 1.069 RESID 42 (R): 2.298 -0.105 ----- -1.463 -0.839 0.389 RESID 43 (Q): -0.150 -0.540 ----- 1.804 0.041 -0.749 RESID 44 (K): 3.072 -0.273 ----- 1.010 -0.605 -0.145 RESID 45 (L): 0.550 0.694 ----- -1.572 0.944 -0.021 RESID 46 (L): -1.509 0.003 ----- -1.229 0.854 0.890 RESID 47 (G): 2.310 ----- ----- 0.839 ----- -0.088 RESID 48 (L): 2.319 0.399 ----- -2.573 -0.712 0.183 RESID 49 (K): 6.945 0.294 ----- 0.771 3.194 1.302 RESID 50 (V): -3.061 -0.170 ----- 1.667 -0.438 0.058 RESID 51 (K): 0.643 -0.163 ----- 0.283 0.465 0.405 RESID 52 (G): 1.001 ----- ----- 0.943 ----- 0.189 RESID 53 (K): -0.726 0.166 ----- 0.657 1.319 -0.052 RESID 54 (P): ----- 0.160 ----- -0.492 0.292 ----- RESID 55 (A): 7.083 0.203 ----- -0.264 2.155 0.013 RESID 56 (E): 4.110 0.173 ----- -3.226 0.907 -0.453 RESID 57 (N): 5.142 -0.464 ----- 1.269 0.782 0.552 RESID 58 (D): -6.971 -0.036 ----- -0.908 -0.472 -0.293 RESID 59 (V): 2.732 -0.503 ----- 2.711 -0.835 -0.119 RESID 60 (K): 0.800 -0.093 ----- 0.648 -0.443 0.057 RESID 61 (L): -1.074 -0.219 ----- 0.074 -0.883 0.527 RESID 62 (G): 0.538 ----- ----- 1.071 ----- 1.177 RESID 63 (A): -0.410 -0.145 ----- 0.187 -0.180 0.048 RESID 64 (L): 0.828 -0.194 ----- 0.833 -0.055 -0.047 RESID 65 (K): -0.202 -0.055 ----- -0.149 -0.103 -0.147 RESID 66 (L): 0.006 -0.189 ----- 0.727 -0.932 0.684 RESID 67 (K): -1.484 0.084 ----- -1.549 -0.227 -0.196 RESID 68 (P): ----- -0.468 ----- -0.737 -0.113 ----- RESID 69 (N): -0.935 -0.665 ----- 1.331 -1.438 0.720 RESID 70 (T): -1.587 -0.173 ----- 1.165 0.602 0.016 RESID 71 (K): -1.131 0.313 ----- -0.135 -0.139 0.016 RESID 72 (I): -0.049 0.126 ----- 0.368 1.123 0.673 RESID 73 (M): -2.334 -0.058 ----- -0.079 -0.200 -0.303 RESID 74 (M): 3.280 0.351 ----- -0.167 0.974 0.146 RESID 75 (M): 0.486 0.069 ----- -0.095 1.622 0.728 RESID 76 (G): -1.006 ----- ----- 0.733 ----- -0.075 RESID 77 (T): -0.990 0.149 ----- 0.243 0.835 -0.006 RESID 78 (R): -1.698 -0.148 ----- 0.526 0.822 0.325 RESID 79 (E): -1.447 0.032 ----- -0.387 0.756 -0.329 RESID 80 (E): 7.194 -0.479 ----- 1.902 1.775 -0.558 DATA CS_STAT_INFO N RMS: 2.932 ppm Count: 75 Average Difference: -0.267 +/- 2.940 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 86 Average Difference: 0.054 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 79 Average Difference: -0.358 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.005 ppm Count: 72 Average Difference: -0.315 +/- 0.962 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 75 Average Difference: -0.169 +/- 0.534 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 123.586 2.428 RESID 2 (A): HA 4.033 4.033 4.502 -0.469 RESID 2 (A): CA 53.215 53.215 51.703 1.512 RESID 2 (A): CB 19.376 19.376 19.678 -0.302 RESID 2 (A): H 8.410 8.410 8.297 0.113 RESID 3 (L): N 123.255 123.255 123.790 -0.535 RESID 3 (L): HA 4.646 4.646 4.600 0.046 RESID 3 (L): CA 51.817 51.817 52.257 -0.440 RESID 3 (L): CB 43.557 43.557 43.194 0.363 RESID 3 (L): H 8.271 8.271 8.460 -0.189 RESID 4 (P): HA 4.606 4.606 4.544 0.062 RESID 4 (P): CA 63.240 63.240 62.413 0.827 RESID 4 (P): CB 32.070 32.070 32.722 -0.652 RESID 5 (I): N 122.161 122.161 118.119 4.042 RESID 5 (I): HA 4.359 4.359 4.843 -0.484 RESID 5 (I): CA 60.833 60.833 60.466 0.367 RESID 5 (I): CB 43.943 43.943 42.727 1.216 RESID 5 (I): H 8.317 8.317 7.694 0.623 RESID 6 (I): N 125.649 125.649 126.303 -0.654 RESID 6 (I): HA 4.921 4.921 4.695 0.226 RESID 6 (I): CA 59.865 59.865 60.932 -1.067 RESID 6 (I): CB 40.264 40.264 40.383 -0.118 RESID 6 (I): H 8.408 8.408 8.506 -0.098 RESID 7 (V): N 125.741 125.741 126.981 -1.240 RESID 7 (V): HA 4.930 4.930 4.632 0.298 RESID 7 (V): CA 60.363 60.363 59.526 0.837 RESID 7 (V): CB 34.759 34.759 35.032 -0.273 RESID 7 (V): H 9.155 9.155 9.144 0.011 RESID 8 (K): N 128.098 128.098 128.848 -0.750 RESID 8 (K): HA 5.232 5.232 5.445 -0.213 RESID 8 (K): CA 55.275 55.275 54.596 0.679 RESID 8 (K): CB 34.935 34.935 34.285 0.650 RESID 8 (K): H 9.174 9.174 8.850 0.324 RESID 9 (W): N 125.952 125.952 128.148 -2.196 RESID 9 (W): HA 5.185 5.185 4.913 0.272 RESID 9 (W): CA 57.734 57.734 56.566 1.168 RESID 9 (W): CB 31.561 31.561 31.288 0.273 RESID 9 (W): H 8.844 8.844 8.496 0.348 RESID 10 (G): N 117.044 117.044 116.430 0.614 RESID 10 (G): CA 47.101 47.101 45.511 1.591 RESID 10 (G): H 8.683 8.683 8.633 0.050 RESID 11 (G): N 109.364 109.364 111.474 -2.110 RESID 11 (G): CA 45.460 45.460 45.021 0.439 RESID 11 (G): H 8.600 8.600 7.960 0.640 RESID 12 (Q): N 119.388 119.388 119.891 -0.503 RESID 12 (Q): HA 4.483 4.483 4.615 -0.132 RESID 12 (Q): CA 54.502 54.502 54.821 -0.319 RESID 12 (Q): CB 32.178 32.178 31.827 0.351 RESID 12 (Q): H 7.865 7.865 7.674 0.191 RESID 13 (E): N 119.756 119.756 121.810 -2.054 RESID 13 (E): HA 4.880 4.880 4.843 0.037 RESID 13 (E): CA 55.655 55.655 55.425 0.230 RESID 13 (E): CB 32.306 32.306 31.718 0.588 RESID 13 (E): H 8.172 8.172 8.485 -0.313 RESID 14 (Y): N 122.812 122.812 122.708 0.104 RESID 14 (Y): HA 4.601 4.601 4.724 -0.123 RESID 14 (Y): CA 57.246 57.246 56.890 0.356 RESID 14 (Y): CB 40.544 40.544 40.985 -0.441 RESID 14 (Y): H 9.381 9.381 8.853 0.528 RESID 15 (S): N 118.339 118.339 120.405 -2.066 RESID 15 (S): HA 4.747 4.747 4.603 0.144 RESID 15 (S): CA 58.099 58.099 58.183 -0.084 RESID 15 (S): CB 63.394 63.394 63.712 -0.318 RESID 15 (S): H 8.802 8.802 8.673 0.129 RESID 16 (V): N 128.611 128.611 124.157 4.454 RESID 16 (V): HA 4.205 4.205 4.393 -0.188 RESID 16 (V): CA 62.344 62.344 61.989 0.355 RESID 16 (V): CB 32.528 32.528 32.754 -0.226 RESID 16 (V): H 9.005 9.005 8.830 0.175 RESID 17 (T): N 116.170 116.170 118.363 -2.193 RESID 17 (T): HA 4.533 4.533 4.627 -0.094 RESID 17 (T): CA 62.331 62.331 61.743 0.588 RESID 17 (T): CB 70.040 70.040 69.477 0.563 RESID 17 (T): H 8.746 8.746 8.592 0.154 RESID 18 (T): N 107.517 107.517 115.946 -8.429 RESID 18 (T): HA 4.173 4.173 4.158 0.015 RESID 18 (T): CA 61.772 61.772 63.008 -1.236 RESID 18 (T): CB 69.121 69.121 68.980 0.141 RESID 18 (T): H 6.812 6.812 8.188 -1.376 RESID 19 (L): N 123.019 123.019 123.134 -0.115 RESID 19 (L): HA 4.583 4.583 4.298 0.285 RESID 19 (L): CA 54.180 54.180 54.328 -0.148 RESID 19 (L): CB 42.711 42.711 42.860 -0.149 RESID 19 (L): H 8.388 8.388 7.764 0.624 RESID 20 (S): N 117.870 117.870 115.027 2.843 RESID 20 (S): HA 4.863 4.863 4.924 -0.061 RESID 20 (S): CA 56.832 56.832 56.713 0.119 RESID 20 (S): CB 67.845 67.845 66.342 1.503 RESID 20 (S): H 9.714 9.714 8.850 0.864 RESID 21 (E): N 116.130 116.130 122.039 -5.909 RESID 21 (E): HA 3.740 3.740 3.949 -0.209 RESID 21 (E): CA 59.134 59.134 59.822 -0.688 RESID 21 (E): CB 30.854 30.854 29.383 1.472 RESID 21 (E): H 8.491 8.491 8.908 -0.417 RESID 22 (D): N 115.741 115.741 117.507 -1.766 RESID 22 (D): HA 4.650 4.650 4.513 0.137 RESID 22 (D): CA 55.156 55.156 55.811 -0.655 RESID 22 (D): CB 42.579 42.579 40.983 1.596 RESID 22 (D): H 7.936 7.936 8.545 -0.609 RESID 23 (D): N 119.945 119.945 117.693 2.252 RESID 23 (D): HA 4.841 4.841 4.778 0.063 RESID 23 (D): CA 55.223 55.223 53.922 1.300 RESID 23 (D): CB 42.782 42.782 42.409 0.373 RESID 23 (D): H 7.313 7.313 8.021 -0.708 RESID 24 (T): N 107.918 107.918 109.648 -1.730 RESID 24 (T): HA 5.328 5.328 4.778 0.550 RESID 24 (T): CA 60.989 60.989 60.306 0.683 RESID 24 (T): CB 74.287 74.287 72.415 1.872 RESID 24 (T): H 9.630 9.630 7.788 1.842 RESID 25 (V): N 120.192 120.192 121.172 -0.980 RESID 25 (V): HA 3.334 3.334 3.754 -0.420 RESID 25 (V): CA 67.626 67.626 67.011 0.615 RESID 25 (V): CB 32.149 32.149 31.323 0.826 RESID 25 (V): H 8.260 8.260 8.620 -0.360 RESID 26 (L): N 119.941 119.941 118.047 1.894 RESID 26 (L): HA 3.872 3.872 4.031 -0.159 RESID 26 (L): CA 58.592 58.592 58.163 0.429 RESID 26 (L): CB 41.716 41.716 41.173 0.543 RESID 26 (L): H 8.523 8.523 7.356 1.167 RESID 27 (D): N 118.322 118.322 118.876 -0.554 RESID 27 (D): HA 4.273 4.273 4.415 -0.142 RESID 27 (D): CA 58.663 58.663 56.990 1.673 RESID 27 (D): CB 40.931 40.931 40.532 0.399 RESID 27 (D): H 7.581 7.581 8.343 -0.762 RESID 28 (L): N 122.021 122.021 120.556 1.465 RESID 28 (L): HA 4.083 4.083 4.159 -0.076 RESID 28 (L): CA 58.772 58.772 58.051 0.721 RESID 28 (L): CB 41.225 41.225 42.327 -1.102 RESID 28 (L): H 7.837 7.837 7.312 0.525 RESID 29 (K): N 119.086 119.086 119.609 -0.523 RESID 29 (K): HA 4.520 4.520 3.946 0.574 RESID 29 (K): CA 59.787 59.787 60.628 -0.841 RESID 29 (K): CB 34.297 34.297 32.170 2.127 RESID 29 (K): H 8.467 8.467 8.591 -0.124 RESID 30 (Q): N 119.268 119.268 118.755 0.513 RESID 30 (Q): HA 3.932 3.932 4.040 -0.108 RESID 30 (Q): CA 59.663 59.663 58.566 1.097 RESID 30 (Q): CB 27.806 27.806 28.032 -0.226 RESID 30 (Q): H 9.049 9.049 7.970 1.079 RESID 31 (F): N 121.690 121.690 120.255 1.435 RESID 31 (F): HA 4.218 4.218 4.305 -0.087 RESID 31 (F): CA 61.967 61.967 60.475 1.492 RESID 31 (F): CB 39.374 39.374 39.630 -0.257 RESID 31 (F): H 8.039 8.039 7.432 0.607 RESID 32 (L): N 118.232 118.232 118.085 0.147 RESID 32 (L): HA 3.637 3.637 3.906 -0.269 RESID 32 (L): CA 57.708 57.708 58.165 -0.457 RESID 32 (L): CB 41.270 41.270 41.279 -0.009 RESID 32 (L): H 8.776 8.776 8.436 0.340 RESID 33 (K): N 125.920 125.920 118.215 7.705 RESID 33 (K): HA 3.802 3.802 3.818 -0.016 RESID 33 (K): CA 60.116 60.116 59.071 1.045 RESID 33 (K): CB 31.701 31.701 31.490 0.211 RESID 33 (K): H 8.237 8.237 8.439 -0.202 RESID 34 (T): N 114.544 114.544 112.328 2.216 RESID 34 (T): HA 3.773 3.773 4.105 -0.332 RESID 34 (T): CA 65.749 65.749 63.730 2.019 RESID 34 (T): CB 68.620 68.620 68.587 0.033 RESID 34 (T): H 7.281 7.281 7.089 0.192 RESID 35 (L): N 117.590 117.590 120.733 -3.143 RESID 35 (L): HA 4.018 4.018 4.093 -0.075 RESID 35 (L): CA 57.015 57.015 57.133 -0.118 RESID 35 (L): CB 44.003 44.003 42.452 1.552 RESID 35 (L): H 6.752 6.752 7.573 -0.821 RESID 36 (T): N 104.865 104.865 109.721 -4.856 RESID 36 (T): HA 3.967 3.967 4.312 -0.345 RESID 36 (T): CA 62.756 62.756 61.496 1.260 RESID 36 (T): CB 72.343 72.343 69.747 2.596 RESID 36 (T): H 7.675 7.675 7.464 0.211 RESID 37 (G): N 109.795 109.795 111.129 -1.334 RESID 37 (G): CA 45.559 45.559 44.647 0.912 RESID 37 (G): H 7.971 7.971 7.395 0.576 RESID 38 (V): N 122.557 122.557 118.901 3.656 RESID 38 (V): HA 3.638 3.638 4.027 -0.389 RESID 38 (V): CA 62.437 62.437 60.333 2.104 RESID 38 (V): CB 31.390 31.390 33.553 -2.163 RESID 38 (V): H 7.533 7.533 7.480 0.053 RESID 39 (L): N 127.828 127.828 122.714 5.114 RESID 39 (L): HA 3.994 3.994 4.392 -0.398 RESID 39 (L): CA 54.437 54.437 53.334 1.103 RESID 39 (L): CB 40.557 40.557 40.083 0.474 RESID 39 (L): H 8.634 8.634 8.322 0.312 RESID 40 (P): HA 3.839 3.839 4.576 -0.737 RESID 40 (P): CA 66.989 66.989 64.723 2.266 RESID 40 (P): CB 32.322 32.322 31.983 0.339 RESID 41 (E): N 114.752 114.752 117.971 -3.219 RESID 41 (E): HA 4.071 4.071 4.079 -0.008 RESID 41 (E): CA 58.938 58.938 58.553 0.385 RESID 41 (E): CB 28.824 28.824 29.453 -0.630 RESID 41 (E): H 9.746 9.746 8.669 1.077 RESID 42 (R): N 118.145 118.145 115.842 2.303 RESID 42 (R): HA 4.315 4.315 4.418 -0.103 RESID 42 (R): CA 55.448 55.448 56.950 -1.502 RESID 42 (R): CB 31.105 31.105 31.931 -0.826 RESID 42 (R): H 7.938 7.938 7.549 0.389 RESID 43 (Q): N 118.250 118.250 118.200 0.050 RESID 43 (Q): HA 4.251 4.251 4.778 -0.527 RESID 43 (Q): CA 56.537 56.537 54.667 1.869 RESID 43 (Q): CB 30.992 30.992 30.930 0.062 RESID 43 (Q): H 7.034 7.034 7.750 -0.716 RESID 44 (K): N 122.693 122.693 119.824 2.869 RESID 44 (K): HA 4.464 4.464 4.740 -0.276 RESID 44 (K): CA 55.552 55.552 54.537 1.015 RESID 44 (K): CB 34.325 34.325 34.921 -0.596 RESID 44 (K): H 8.806 8.806 8.972 -0.166 RESID 45 (L): N 124.806 124.806 124.170 0.636 RESID 45 (L): HA 4.943 4.943 4.290 0.653 RESID 45 (L): CA 53.542 53.542 55.223 -1.681 RESID 45 (L): CB 41.821 41.821 40.904 0.917 RESID 45 (L): H 8.704 8.704 8.672 0.032 RESID 46 (L): N 124.709 124.709 126.761 -2.052 RESID 46 (L): HA 4.358 4.358 4.350 0.008 RESID 46 (L): CA 55.759 55.759 57.473 -1.714 RESID 46 (L): CB 42.526 42.526 42.419 0.107 RESID 46 (L): H 8.751 8.751 7.887 0.864 RESID 47 (G): N 109.276 109.276 107.177 2.099 RESID 47 (G): CA 45.560 45.560 44.834 0.726 RESID 47 (G): H 8.300 8.300 8.370 -0.070 RESID 48 (L): N 119.707 119.707 117.259 2.448 RESID 48 (L): HA 4.590 4.590 4.184 0.406 RESID 48 (L): CA 53.945 53.945 56.535 -2.590 RESID 48 (L): CB 41.414 41.414 42.110 -0.696 RESID 48 (L): H 7.581 7.581 7.395 0.186 RESID 49 (K): N 124.527 124.527 117.557 6.970 RESID 49 (K): HA 4.852 4.852 4.558 0.294 RESID 49 (K): CA 55.663 55.663 54.917 0.746 RESID 49 (K): CB 37.581 37.581 34.351 3.230 RESID 49 (K): H 8.606 8.606 7.312 1.294 RESID 50 (V): N 119.184 119.184 121.931 -2.747 RESID 50 (V): HA 4.113 4.113 4.294 -0.181 RESID 50 (V): CA 61.865 61.865 60.068 1.797 RESID 50 (V): CB 34.734 34.734 35.188 -0.454 RESID 50 (V): H 8.799 8.799 8.632 0.167 RESID 51 (K): N 127.069 127.069 127.002 0.067 RESID 51 (K): HA 3.824 3.824 3.965 -0.141 RESID 51 (K): CA 57.407 57.407 57.037 0.370 RESID 51 (K): CB 30.655 30.655 30.923 -0.268 RESID 51 (K): H 9.451 9.451 9.091 0.360 RESID 52 (G): N 102.671 102.671 104.805 -2.134 RESID 52 (G): CA 45.810 45.810 44.992 0.818 RESID 52 (G): H 8.512 8.512 8.208 0.304 RESID 53 (K): N 121.307 121.307 121.705 -0.398 RESID 53 (K): HA 4.829 4.829 4.667 0.162 RESID 53 (K): CA 53.616 53.616 53.292 0.324 RESID 53 (K): CB 33.940 33.940 32.215 1.725 RESID 53 (K): H 7.781 7.781 7.887 -0.106 RESID 54 (P): HA 4.376 4.376 4.297 0.079 RESID 54 (P): CA 63.817 63.817 64.204 -0.387 RESID 54 (P): CB 32.151 32.151 31.907 0.244 RESID 55 (A): N 125.654 125.654 118.601 7.053 RESID 55 (A): HA 4.138 4.138 3.934 0.204 RESID 55 (A): CA 52.664 52.664 52.939 -0.275 RESID 55 (A): CB 20.044 20.044 17.912 2.132 RESID 55 (A): H 8.114 8.114 8.107 0.007 RESID 56 (E): N 122.313 122.313 118.056 4.257 RESID 56 (E): HA 4.215 4.215 4.035 0.180 RESID 56 (E): CA 56.089 56.089 59.186 -3.097 RESID 56 (E): CB 31.086 31.086 30.168 0.918 RESID 56 (E): H 8.179 8.179 8.605 -0.426 RESID 57 (N): N 115.140 115.140 109.260 5.880 RESID 57 (N): HA 4.229 4.229 4.705 -0.476 RESID 57 (N): CA 55.199 55.199 53.890 1.309 RESID 57 (N): CB 39.227 39.227 39.033 0.194 RESID 57 (N): H 8.504 8.504 7.935 0.569 RESID 58 (D): N 112.832 112.832 120.489 -7.657 RESID 58 (D): HA 4.488 4.488 4.595 -0.107 RESID 58 (D): CA 53.608 53.608 55.437 -1.829 RESID 58 (D): CB 40.304 40.304 40.961 -0.657 RESID 58 (D): H 8.198 8.198 8.612 -0.414 RESID 59 (V): N 122.073 122.073 119.429 2.644 RESID 59 (V): HA 3.593 3.593 4.140 -0.547 RESID 59 (V): CA 63.840 63.840 61.179 2.661 RESID 59 (V): CB 32.322 32.322 32.770 -0.448 RESID 59 (V): H 7.353 7.353 7.524 -0.171 RESID 60 (K): N 125.064 125.064 123.785 1.279 RESID 60 (K): HA 4.447 4.447 4.540 -0.093 RESID 60 (K): CA 56.185 56.185 55.520 0.665 RESID 60 (K): CB 33.105 33.105 33.516 -0.411 RESID 60 (K): H 8.339 8.339 8.348 -0.009 RESID 61 (L): N 121.612 121.612 122.698 -1.086 RESID 61 (L): HA 3.776 3.776 3.998 -0.222 RESID 61 (L): CA 57.987 57.987 57.896 0.091 RESID 61 (L): CB 40.832 40.832 41.721 -0.889 RESID 61 (L): H 9.423 9.423 8.887 0.536 RESID 62 (G): N 104.008 104.008 103.466 0.542 RESID 62 (G): CA 46.772 46.772 45.706 1.066 RESID 62 (G): H 9.107 9.107 7.906 1.201 RESID 63 (A): N 122.025 122.025 122.475 -0.450 RESID 63 (A): HA 4.273 4.273 4.432 -0.159 RESID 63 (A): CA 53.421 53.421 53.227 0.194 RESID 63 (A): CB 18.816 18.816 18.994 -0.178 RESID 63 (A): H 7.755 7.755 7.630 0.125 RESID 64 (L): N 115.454 115.454 115.476 -0.022 RESID 64 (L): HA 4.068 4.068 4.263 -0.195 RESID 64 (L): CA 55.567 55.567 54.988 0.579 RESID 64 (L): CB 42.136 42.136 42.276 -0.140 RESID 64 (L): H 7.214 7.214 7.296 -0.082 RESID 65 (K): N 114.830 114.830 114.769 0.061 RESID 65 (K): HA 3.838 3.838 3.884 -0.046 RESID 65 (K): CA 56.737 56.737 56.667 0.070 RESID 65 (K): CB 29.307 29.307 29.284 0.023 RESID 65 (K): H 7.642 7.642 7.686 -0.044 RESID 66 (L): N 119.305 119.305 119.583 -0.278 RESID 66 (L): HA 4.163 4.163 4.342 -0.179 RESID 66 (L): CA 54.847 54.847 54.348 0.499 RESID 66 (L): CB 42.712 42.712 43.283 -0.571 RESID 66 (L): H 8.516 8.516 7.780 0.736 RESID 67 (K): N 121.480 121.480 122.631 -1.151 RESID 67 (K): HA 4.497 4.497 4.413 0.084 RESID 67 (K): CA 54.152 54.152 55.601 -1.449 RESID 67 (K): CB 31.999 31.999 32.273 -0.274 RESID 67 (K): H 7.955 7.955 8.147 -0.192 RESID 68 (P): HA 4.169 4.169 4.707 -0.538 RESID 68 (P): CA 64.389 64.389 65.151 -0.762 RESID 68 (P): CB 32.214 32.214 32.311 -0.097 RESID 69 (N): N 115.414 115.414 116.212 -0.798 RESID 69 (N): HA 3.962 3.962 4.624 -0.662 RESID 69 (N): CA 55.021 55.021 53.624 1.397 RESID 69 (N): CB 37.047 37.047 38.086 -1.039 RESID 69 (N): H 8.966 8.966 8.165 0.801 RESID 70 (T): N 115.426 115.426 117.222 -1.796 RESID 70 (T): HA 3.949 3.949 4.102 -0.153 RESID 70 (T): CA 65.247 65.247 64.268 0.979 RESID 70 (T): CB 70.132 70.132 69.420 0.712 RESID 70 (T): H 7.712 7.712 7.757 -0.045 RESID 71 (K): N 124.603 124.603 125.312 -0.709 RESID 71 (K): HA 5.179 5.179 5.005 0.174 RESID 71 (K): CA 55.340 55.340 55.435 -0.095 RESID 71 (K): CB 33.729 33.729 33.983 -0.254 RESID 71 (K): H 8.284 8.284 8.283 0.001 RESID 72 (I): N 123.505 123.505 123.535 -0.030 RESID 72 (I): HA 4.511 4.511 4.379 0.132 RESID 72 (I): CA 59.636 59.636 59.231 0.405 RESID 72 (I): CB 40.827 40.827 39.566 1.261 RESID 72 (I): H 9.142 9.142 8.446 0.696 RESID 73 (M): N 123.090 123.090 125.552 -2.462 RESID 73 (M): HA 5.122 5.122 4.957 0.165 RESID 73 (M): CA 54.949 54.949 55.240 -0.291 RESID 73 (M): CB 35.143 35.143 35.206 -0.063 RESID 73 (M): H 8.556 8.556 8.892 -0.336 RESID 74 (M): N 124.481 124.481 121.249 3.232 RESID 74 (M): HA 5.288 5.288 4.937 0.351 RESID 74 (M): CA 54.862 54.862 55.057 -0.195 RESID 74 (M): CB 36.294 36.294 35.117 1.177 RESID 74 (M): H 8.924 8.924 8.772 0.152 RESID 75 (M): N 123.963 123.963 123.193 0.770 RESID 75 (M): HA 5.093 5.093 5.017 0.076 RESID 75 (M): CA 54.265 54.265 54.358 -0.093 RESID 75 (M): CB 35.566 35.566 34.166 1.400 RESID 75 (M): H 9.112 9.112 8.356 0.756 RESID 76 (G): N 109.773 109.773 110.474 -0.701 RESID 76 (G): CA 45.901 45.901 45.097 0.804 RESID 76 (G): H 8.711 8.711 8.757 -0.046 RESID 77 (T): N 113.345 113.345 115.746 -2.401 RESID 77 (T): HA 4.787 4.787 4.738 0.049 RESID 77 (T): CA 60.728 60.728 59.597 1.131 RESID 77 (T): CB 71.481 71.481 69.788 1.693 RESID 77 (T): H 8.280 8.280 8.285 -0.005 RESID 78 (R): N 122.844 122.844 126.405 -3.561 RESID 78 (R): HA 4.148 4.148 4.415 -0.267 RESID 78 (R): CA 56.881 56.881 55.248 1.633 RESID 78 (R): CB 31.607 31.607 31.338 0.269 RESID 78 (R): H 8.852 8.852 8.538 0.314 RESID 79 (E): N 122.181 122.181 122.510 -0.329 RESID 79 (E): HA 4.206 4.206 4.321 -0.115 RESID 79 (E): CA 57.007 57.007 56.362 0.645 RESID 79 (E): CB 30.764 30.764 28.088 2.676 RESID 79 (E): H 8.300 8.300 8.490 -0.190 RESID 80 (E): N 126.965 126.965 123.876 3.089 RESID 80 (E): HA 4.049 4.049 4.342 -0.293 RESID 80 (E): CA 58.328 58.328 56.913 1.415 RESID 80 (E): CB 31.287 31.287 30.343 0.944 RESID 80 (E): H 8.015 8.015 8.254 -0.238 N HA C CA CB H RESID 3 (L): -0.535 0.046 ----- -0.440 0.363 -0.189 RESID 4 (P): ----- 0.062 ----- 0.827 -0.652 ----- RESID 5 (I): 4.042 -0.484 ----- 0.367 1.216 0.623 RESID 6 (I): -0.654 0.226 ----- -1.067 -0.118 -0.098 RESID 7 (V): -1.240 0.298 ----- 0.837 -0.273 0.011 RESID 8 (K): -0.750 -0.213 ----- 0.679 0.650 0.324 RESID 9 (W): -2.196 0.272 ----- 1.168 0.273 0.348 RESID 10 (G): 0.614 ----- ----- 1.591 ----- 0.050 RESID 11 (G): -2.110 ----- ----- 0.439 ----- 0.640 RESID 12 (Q): -0.503 -0.132 ----- -0.319 0.351 0.191 RESID 13 (E): -2.054 0.037 ----- 0.230 0.588 -0.313 RESID 14 (Y): 0.104 -0.123 ----- 0.356 -0.441 0.528 RESID 15 (S): -2.066 0.144 ----- -0.084 -0.318 0.129 RESID 16 (V): 4.454 -0.188 ----- 0.355 -0.226 0.175 RESID 17 (T): -2.193 -0.094 ----- 0.588 0.563 0.154 RESID 18 (T): -8.429 0.015 ----- -1.236 0.141 -1.376 RESID 19 (L): -0.115 0.285 ----- -0.148 -0.149 0.624 RESID 20 (S): 2.843 -0.061 ----- 0.119 1.503 0.864 RESID 21 (E): -5.909 -0.209 ----- -0.688 1.472 -0.417 RESID 22 (D): -1.766 0.137 ----- -0.655 1.596 -0.609 RESID 23 (D): 2.252 0.063 ----- 1.300 0.373 -0.708 RESID 24 (T): -1.730 0.550 ----- 0.683 1.872 1.842 RESID 25 (V): -0.980 -0.420 ----- 0.615 0.826 -0.360 RESID 26 (L): 1.894 -0.159 ----- 0.429 0.543 1.167 RESID 27 (D): -0.554 -0.142 ----- 1.673 0.399 -0.762 RESID 28 (L): 1.465 -0.076 ----- 0.721 -1.102 0.525 RESID 29 (K): -0.523 0.574 ----- -0.841 2.127 -0.124 RESID 30 (Q): 0.513 -0.108 ----- 1.097 -0.226 1.079 RESID 31 (F): 1.435 -0.087 ----- 1.492 -0.257 0.607 RESID 32 (L): 0.147 -0.269 ----- -0.457 -0.009 0.340 RESID 33 (K): 7.705 -0.016 ----- 1.045 0.211 -0.202 RESID 34 (T): 2.216 -0.332 ----- 2.019 0.033 0.192 RESID 35 (L): -3.143 -0.075 ----- -0.118 1.552 -0.821 RESID 36 (T): -4.856 -0.345 ----- 1.260 2.596 0.211 RESID 37 (G): -1.334 ----- ----- 0.912 ----- 0.576 RESID 38 (V): 3.656 -0.389 ----- 2.104 -2.163 0.053 RESID 39 (L): 5.114 -0.398 ----- 1.103 0.474 0.312 RESID 40 (P): ----- -0.737 ----- 2.266 0.339 ----- RESID 41 (E): -3.219 -0.008 ----- 0.385 -0.630 1.077 RESID 42 (R): 2.303 -0.103 ----- -1.502 -0.826 0.389 RESID 43 (Q): 0.050 -0.527 ----- 1.869 0.062 -0.716 RESID 44 (K): 2.869 -0.276 ----- 1.015 -0.596 -0.166 RESID 45 (L): 0.636 0.653 ----- -1.681 0.917 0.032 RESID 46 (L): -2.052 0.008 ----- -1.714 0.107 0.864 RESID 47 (G): 2.099 ----- ----- 0.726 ----- -0.070 RESID 48 (L): 2.448 0.406 ----- -2.590 -0.696 0.186 RESID 49 (K): 6.970 0.294 ----- 0.746 3.230 1.294 RESID 50 (V): -2.747 -0.181 ----- 1.797 -0.454 0.167 RESID 51 (K): 0.067 -0.141 ----- 0.370 -0.268 0.360 RESID 52 (G): -2.134 ----- ----- 0.818 ----- 0.304 RESID 53 (K): -0.398 0.162 ----- 0.324 1.725 -0.106 RESID 54 (P): ----- 0.079 ----- -0.387 0.244 ----- RESID 55 (A): 7.053 0.204 ----- -0.275 2.132 0.007 RESID 56 (E): 4.257 0.180 ----- -3.097 0.918 -0.426 RESID 57 (N): 5.880 -0.476 ----- 1.309 0.194 0.569 RESID 58 (D): -7.657 -0.107 ----- -1.829 -0.657 -0.414 RESID 59 (V): 2.644 -0.547 ----- 2.661 -0.448 -0.171 RESID 60 (K): 1.279 -0.093 ----- 0.665 -0.411 -0.009 RESID 61 (L): -1.086 -0.222 ----- 0.091 -0.889 0.536 RESID 62 (G): 0.542 ----- ----- 1.066 ----- 1.201 RESID 63 (A): -0.450 -0.159 ----- 0.194 -0.178 0.125 RESID 64 (L): -0.022 -0.195 ----- 0.579 -0.140 -0.082 RESID 65 (K): 0.061 -0.046 ----- 0.070 0.023 -0.044 RESID 66 (L): -0.278 -0.179 ----- 0.499 -0.571 0.736 RESID 67 (K): -1.151 0.084 ----- -1.449 -0.274 -0.192 RESID 68 (P): ----- -0.538 ----- -0.762 -0.097 ----- RESID 69 (N): -0.798 -0.662 ----- 1.397 -1.039 0.801 RESID 70 (T): -1.796 -0.153 ----- 0.979 0.712 -0.045 RESID 71 (K): -0.709 0.174 ----- -0.095 -0.254 0.001 RESID 72 (I): -0.030 0.132 ----- 0.405 1.261 0.696 RESID 73 (M): -2.462 0.165 ----- -0.291 -0.063 -0.336 RESID 74 (M): 3.232 0.351 ----- -0.195 1.177 0.152 RESID 75 (M): 0.770 0.076 ----- -0.093 1.400 0.756 RESID 76 (G): -0.701 ----- ----- 0.804 ----- -0.046 RESID 77 (T): -2.401 0.049 ----- 1.131 1.693 -0.005 RESID 78 (R): -3.561 -0.267 ----- 1.633 0.269 0.314 RESID 79 (E): -0.329 -0.115 ----- 0.645 2.676 -0.190 RESID 80 (E): 3.089 -0.293 ----- 1.415 0.944 -0.238 DATA CS_STAT_INFO N RMS: 2.977 ppm Count: 75 Average Difference: -0.127 +/- 2.994 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 86 Average Difference: 0.048 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 79 Average Difference: -0.372 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.036 ppm Count: 72 Average Difference: -0.347 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 75 Average Difference: -0.173 +/- 0.541 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 123.996 2.018 RESID 2 (A): HA 4.033 4.033 4.526 -0.493 RESID 2 (A): CA 53.215 53.215 51.633 1.582 RESID 2 (A): CB 19.376 19.376 19.643 -0.267 RESID 2 (A): H 8.410 8.410 8.372 0.038 RESID 3 (L): N 123.255 123.255 124.050 -0.795 RESID 3 (L): HA 4.646 4.646 4.618 0.028 RESID 3 (L): CA 51.817 51.817 52.131 -0.314 RESID 3 (L): CB 43.557 43.557 43.323 0.234 RESID 3 (L): H 8.271 8.271 8.503 -0.232 RESID 4 (P): HA 4.606 4.606 4.672 -0.066 RESID 4 (P): CA 63.240 63.240 62.341 0.899 RESID 4 (P): CB 32.070 32.070 32.815 -0.745 RESID 5 (I): N 122.161 122.161 118.147 4.014 RESID 5 (I): HA 4.359 4.359 4.849 -0.490 RESID 5 (I): CA 60.833 60.833 60.520 0.313 RESID 5 (I): CB 43.943 43.943 42.742 1.201 RESID 5 (I): H 8.317 8.317 7.723 0.594 RESID 6 (I): N 125.649 125.649 125.769 -0.120 RESID 6 (I): HA 4.921 4.921 4.804 0.117 RESID 6 (I): CA 59.865 59.865 60.581 -0.716 RESID 6 (I): CB 40.264 40.264 40.291 -0.028 RESID 6 (I): H 8.408 8.408 8.558 -0.150 RESID 7 (V): N 125.741 125.741 126.144 -0.403 RESID 7 (V): HA 4.930 4.930 4.736 0.194 RESID 7 (V): CA 60.363 60.363 60.174 0.189 RESID 7 (V): CB 34.759 34.759 34.414 0.345 RESID 7 (V): H 9.155 9.155 9.161 -0.006 RESID 8 (K): N 128.098 128.098 128.425 -0.327 RESID 8 (K): HA 5.232 5.232 5.179 0.053 RESID 8 (K): CA 55.275 55.275 54.789 0.485 RESID 8 (K): CB 34.935 34.935 33.684 1.251 RESID 8 (K): H 9.174 9.174 8.704 0.470 RESID 9 (W): N 125.952 125.952 128.621 -2.669 RESID 9 (W): HA 5.185 5.185 4.872 0.313 RESID 9 (W): CA 57.734 57.734 56.733 1.001 RESID 9 (W): CB 31.561 31.561 30.810 0.751 RESID 9 (W): H 8.844 8.844 8.450 0.394 RESID 10 (G): N 117.044 117.044 116.233 0.811 RESID 10 (G): CA 47.101 47.101 45.253 1.848 RESID 10 (G): H 8.683 8.683 8.526 0.157 RESID 11 (G): N 109.364 109.364 110.111 -0.747 RESID 11 (G): CA 45.460 45.460 45.427 0.033 RESID 11 (G): H 8.600 8.600 8.142 0.458 RESID 12 (Q): N 119.388 119.388 118.777 0.611 RESID 12 (Q): HA 4.483 4.483 4.630 -0.147 RESID 12 (Q): CA 54.502 54.502 54.475 0.027 RESID 12 (Q): CB 32.178 32.178 31.976 0.202 RESID 12 (Q): H 7.865 7.865 7.837 0.028 RESID 13 (E): N 119.756 119.756 118.569 1.187 RESID 13 (E): HA 4.880 4.880 4.870 0.010 RESID 13 (E): CA 55.655 55.655 55.317 0.338 RESID 13 (E): CB 32.306 32.306 32.674 -0.368 RESID 13 (E): H 8.172 8.172 8.381 -0.209 RESID 14 (Y): N 122.812 122.812 121.586 1.226 RESID 14 (Y): HA 4.601 4.601 4.805 -0.204 RESID 14 (Y): CA 57.246 57.246 56.896 0.350 RESID 14 (Y): CB 40.544 40.544 41.492 -0.948 RESID 14 (Y): H 9.381 9.381 8.783 0.598 RESID 15 (S): N 118.339 118.339 119.032 -0.693 RESID 15 (S): HA 4.747 4.747 4.724 0.023 RESID 15 (S): CA 58.099 58.099 58.164 -0.065 RESID 15 (S): CB 63.394 63.394 63.838 -0.444 RESID 15 (S): H 8.802 8.802 8.697 0.105 RESID 16 (V): N 128.611 128.611 126.304 2.307 RESID 16 (V): HA 4.205 4.205 4.359 -0.154 RESID 16 (V): CA 62.344 62.344 62.460 -0.116 RESID 16 (V): CB 32.528 32.528 32.773 -0.245 RESID 16 (V): H 9.005 9.005 8.863 0.142 RESID 17 (T): N 116.170 116.170 119.037 -2.867 RESID 17 (T): HA 4.533 4.533 4.706 -0.173 RESID 17 (T): CA 62.331 62.331 61.403 0.929 RESID 17 (T): CB 70.040 70.040 68.771 1.269 RESID 17 (T): H 8.746 8.746 8.664 0.082 RESID 18 (T): N 107.517 107.517 116.369 -8.852 RESID 18 (T): HA 4.173 4.173 4.159 0.014 RESID 18 (T): CA 61.772 61.772 62.807 -1.035 RESID 18 (T): CB 69.121 69.121 68.818 0.303 RESID 18 (T): H 6.812 6.812 8.331 -1.519 RESID 19 (L): N 123.019 123.019 123.326 -0.307 RESID 19 (L): HA 4.583 4.583 4.303 0.280 RESID 19 (L): CA 54.180 54.180 54.481 -0.301 RESID 19 (L): CB 42.711 42.711 42.665 0.046 RESID 19 (L): H 8.388 8.388 7.785 0.603 RESID 20 (S): N 117.870 117.870 115.235 2.635 RESID 20 (S): HA 4.863 4.863 4.929 -0.066 RESID 20 (S): CA 56.832 56.832 56.803 0.029 RESID 20 (S): CB 67.845 67.845 66.516 1.329 RESID 20 (S): H 9.714 9.714 8.818 0.896 RESID 21 (E): N 116.130 116.130 121.663 -5.533 RESID 21 (E): HA 3.740 3.740 3.960 -0.220 RESID 21 (E): CA 59.134 59.134 59.728 -0.594 RESID 21 (E): CB 30.854 30.854 29.285 1.569 RESID 21 (E): H 8.491 8.491 8.917 -0.426 RESID 22 (D): N 115.741 115.741 117.783 -2.042 RESID 22 (D): HA 4.650 4.650 4.487 0.163 RESID 22 (D): CA 55.156 55.156 55.552 -0.396 RESID 22 (D): CB 42.579 42.579 40.691 1.888 RESID 22 (D): H 7.936 7.936 8.364 -0.428 RESID 23 (D): N 119.945 119.945 118.895 1.050 RESID 23 (D): HA 4.841 4.841 4.814 0.027 RESID 23 (D): CA 55.223 55.223 53.649 1.574 RESID 23 (D): CB 42.782 42.782 42.645 0.137 RESID 23 (D): H 7.313 7.313 7.966 -0.653 RESID 24 (T): N 107.918 107.918 108.902 -0.984 RESID 24 (T): HA 5.328 5.328 4.810 0.518 RESID 24 (T): CA 60.989 60.989 59.946 1.044 RESID 24 (T): CB 74.287 74.287 72.447 1.840 RESID 24 (T): H 9.630 9.630 7.779 1.851 RESID 25 (V): N 120.192 120.192 121.090 -0.898 RESID 25 (V): HA 3.334 3.334 3.713 -0.379 RESID 25 (V): CA 67.626 67.626 67.136 0.490 RESID 25 (V): CB 32.149 32.149 31.371 0.778 RESID 25 (V): H 8.260 8.260 8.715 -0.455 RESID 26 (L): N 119.941 119.941 117.933 2.008 RESID 26 (L): HA 3.872 3.872 4.033 -0.161 RESID 26 (L): CA 58.592 58.592 58.136 0.456 RESID 26 (L): CB 41.716 41.716 41.178 0.538 RESID 26 (L): H 8.523 8.523 7.365 1.158 RESID 27 (D): N 118.322 118.322 118.762 -0.440 RESID 27 (D): HA 4.273 4.273 4.420 -0.147 RESID 27 (D): CA 58.663 58.663 56.807 1.856 RESID 27 (D): CB 40.931 40.931 40.504 0.427 RESID 27 (D): H 7.581 7.581 8.311 -0.730 RESID 28 (L): N 122.021 122.021 120.095 1.926 RESID 28 (L): HA 4.083 4.083 4.216 -0.133 RESID 28 (L): CA 58.772 58.772 57.658 1.114 RESID 28 (L): CB 41.225 41.225 42.389 -1.164 RESID 28 (L): H 7.837 7.837 7.318 0.519 RESID 29 (K): N 119.086 119.086 119.610 -0.524 RESID 29 (K): HA 4.520 4.520 3.947 0.573 RESID 29 (K): CA 59.787 59.787 60.606 -0.820 RESID 29 (K): CB 34.297 34.297 32.155 2.142 RESID 29 (K): H 8.467 8.467 8.592 -0.125 RESID 30 (Q): N 119.268 119.268 118.791 0.477 RESID 30 (Q): HA 3.932 3.932 4.037 -0.105 RESID 30 (Q): CA 59.663 59.663 58.567 1.096 RESID 30 (Q): CB 27.806 27.806 28.035 -0.229 RESID 30 (Q): H 9.049 9.049 7.966 1.083 RESID 31 (F): N 121.690 121.690 120.270 1.420 RESID 31 (F): HA 4.218 4.218 4.307 -0.089 RESID 31 (F): CA 61.967 61.967 60.426 1.541 RESID 31 (F): CB 39.374 39.374 39.606 -0.232 RESID 31 (F): H 8.039 8.039 7.432 0.607 RESID 32 (L): N 118.232 118.232 118.034 0.198 RESID 32 (L): HA 3.637 3.637 3.862 -0.225 RESID 32 (L): CA 57.708 57.708 58.113 -0.405 RESID 32 (L): CB 41.270 41.270 41.274 -0.004 RESID 32 (L): H 8.776 8.776 8.395 0.381 RESID 33 (K): N 125.920 125.920 118.245 7.675 RESID 33 (K): HA 3.802 3.802 3.797 0.005 RESID 33 (K): CA 60.116 60.116 59.054 1.062 RESID 33 (K): CB 31.701 31.701 31.493 0.208 RESID 33 (K): H 8.237 8.237 8.415 -0.178 RESID 34 (T): N 114.544 114.544 112.273 2.271 RESID 34 (T): HA 3.773 3.773 4.103 -0.330 RESID 34 (T): CA 65.749 65.749 63.732 2.017 RESID 34 (T): CB 68.620 68.620 68.588 0.032 RESID 34 (T): H 7.281 7.281 7.093 0.188 RESID 35 (L): N 117.590 117.590 120.714 -3.124 RESID 35 (L): HA 4.018 4.018 4.102 -0.084 RESID 35 (L): CA 57.015 57.015 57.129 -0.114 RESID 35 (L): CB 44.003 44.003 42.454 1.549 RESID 35 (L): H 6.752 6.752 7.565 -0.813 RESID 36 (T): N 104.865 104.865 109.718 -4.853 RESID 36 (T): HA 3.967 3.967 4.336 -0.369 RESID 36 (T): CA 62.756 62.756 61.484 1.272 RESID 36 (T): CB 72.343 72.343 69.801 2.542 RESID 36 (T): H 7.675 7.675 7.457 0.218 RESID 37 (G): N 109.795 109.795 111.069 -1.274 RESID 37 (G): CA 45.559 45.559 44.587 0.972 RESID 37 (G): H 7.971 7.971 7.380 0.591 RESID 38 (V): N 122.557 122.557 118.867 3.690 RESID 38 (V): HA 3.638 3.638 3.993 -0.355 RESID 38 (V): CA 62.437 62.437 60.301 2.136 RESID 38 (V): CB 31.390 31.390 33.503 -2.113 RESID 38 (V): H 7.533 7.533 7.434 0.099 RESID 39 (L): N 127.828 127.828 122.827 5.001 RESID 39 (L): HA 3.994 3.994 4.389 -0.395 RESID 39 (L): CA 54.437 54.437 53.319 1.119 RESID 39 (L): CB 40.557 40.557 40.095 0.462 RESID 39 (L): H 8.634 8.634 8.314 0.320 RESID 40 (P): HA 3.839 3.839 4.567 -0.728 RESID 40 (P): CA 66.989 66.989 64.726 2.263 RESID 40 (P): CB 32.322 32.322 31.979 0.343 RESID 41 (E): N 114.752 114.752 117.958 -3.206 RESID 41 (E): HA 4.071 4.071 4.079 -0.008 RESID 41 (E): CA 58.938 58.938 58.557 0.381 RESID 41 (E): CB 28.824 28.824 29.448 -0.624 RESID 41 (E): H 9.746 9.746 8.670 1.076 RESID 42 (R): N 118.145 118.145 115.780 2.365 RESID 42 (R): HA 4.315 4.315 4.425 -0.110 RESID 42 (R): CA 55.448 55.448 56.948 -1.500 RESID 42 (R): CB 31.105 31.105 31.932 -0.827 RESID 42 (R): H 7.938 7.938 7.553 0.385 RESID 43 (Q): N 118.250 118.250 118.464 -0.214 RESID 43 (Q): HA 4.251 4.251 4.792 -0.541 RESID 43 (Q): CA 56.537 56.537 54.754 1.783 RESID 43 (Q): CB 30.992 30.992 30.918 0.074 RESID 43 (Q): H 7.034 7.034 7.780 -0.746 RESID 44 (K): N 122.693 122.693 119.642 3.051 RESID 44 (K): HA 4.464 4.464 4.735 -0.271 RESID 44 (K): CA 55.552 55.552 54.531 1.021 RESID 44 (K): CB 34.325 34.325 34.936 -0.611 RESID 44 (K): H 8.806 8.806 8.877 -0.071 RESID 45 (L): N 124.806 124.806 124.122 0.684 RESID 45 (L): HA 4.943 4.943 4.252 0.691 RESID 45 (L): CA 53.542 53.542 55.103 -1.561 RESID 45 (L): CB 41.821 41.821 40.909 0.912 RESID 45 (L): H 8.704 8.704 8.714 -0.010 RESID 46 (L): N 124.709 124.709 126.264 -1.555 RESID 46 (L): HA 4.358 4.358 4.367 -0.009 RESID 46 (L): CA 55.759 55.759 56.946 -1.187 RESID 46 (L): CB 42.526 42.526 41.670 0.856 RESID 46 (L): H 8.751 8.751 7.888 0.863 RESID 47 (G): N 109.276 109.276 107.127 2.149 RESID 47 (G): CA 45.560 45.560 44.707 0.853 RESID 47 (G): H 8.300 8.300 8.408 -0.108 RESID 48 (L): N 119.707 119.707 117.862 1.845 RESID 48 (L): HA 4.590 4.590 4.144 0.446 RESID 48 (L): CA 53.945 53.945 56.581 -2.636 RESID 48 (L): CB 41.414 41.414 42.107 -0.693 RESID 48 (L): H 7.581 7.581 7.405 0.176 RESID 49 (K): N 124.527 124.527 119.074 5.453 RESID 49 (K): HA 4.852 4.852 4.439 0.413 RESID 49 (K): CA 55.663 55.663 55.668 -0.005 RESID 49 (K): CB 37.581 37.581 34.360 3.221 RESID 49 (K): H 8.606 8.606 7.450 1.156 RESID 50 (V): N 119.184 119.184 123.047 -3.863 RESID 50 (V): HA 4.113 4.113 4.334 -0.221 RESID 50 (V): CA 61.865 61.865 60.497 1.368 RESID 50 (V): CB 34.734 34.734 34.768 -0.034 RESID 50 (V): H 8.799 8.799 8.686 0.113 RESID 51 (K): N 127.069 127.069 127.378 -0.309 RESID 51 (K): HA 3.824 3.824 3.970 -0.146 RESID 51 (K): CA 57.407 57.407 57.043 0.364 RESID 51 (K): CB 30.655 30.655 30.846 -0.191 RESID 51 (K): H 9.451 9.451 9.101 0.350 RESID 52 (G): N 102.671 102.671 104.023 -1.352 RESID 52 (G): CA 45.810 45.810 44.920 0.890 RESID 52 (G): H 8.512 8.512 8.223 0.289 RESID 53 (K): N 121.307 121.307 121.811 -0.504 RESID 53 (K): HA 4.829 4.829 4.697 0.132 RESID 53 (K): CA 53.616 53.616 53.242 0.374 RESID 53 (K): CB 33.940 33.940 32.131 1.809 RESID 53 (K): H 7.781 7.781 7.887 -0.106 RESID 54 (P): HA 4.376 4.376 4.295 0.081 RESID 54 (P): CA 63.817 63.817 64.268 -0.451 RESID 54 (P): CB 32.151 32.151 31.903 0.248 RESID 55 (A): N 125.654 125.654 118.578 7.076 RESID 55 (A): HA 4.138 4.138 3.937 0.201 RESID 55 (A): CA 52.664 52.664 52.954 -0.290 RESID 55 (A): CB 20.044 20.044 17.868 2.176 RESID 55 (A): H 8.114 8.114 8.100 0.014 RESID 56 (E): N 122.313 122.313 118.246 4.067 RESID 56 (E): HA 4.215 4.215 4.039 0.176 RESID 56 (E): CA 56.089 56.089 59.291 -3.202 RESID 56 (E): CB 31.086 31.086 30.172 0.914 RESID 56 (E): H 8.179 8.179 8.621 -0.442 RESID 57 (N): N 115.140 115.140 110.052 5.088 RESID 57 (N): HA 4.229 4.229 4.683 -0.454 RESID 57 (N): CA 55.199 55.199 53.932 1.267 RESID 57 (N): CB 39.227 39.227 38.552 0.675 RESID 57 (N): H 8.504 8.504 7.955 0.549 RESID 58 (D): N 112.832 112.832 120.178 -7.346 RESID 58 (D): HA 4.488 4.488 4.531 -0.043 RESID 58 (D): CA 53.608 53.608 54.107 -0.499 RESID 58 (D): CB 40.304 40.304 40.667 -0.363 RESID 58 (D): H 8.198 8.198 8.580 -0.382 RESID 59 (V): N 122.073 122.073 118.402 3.671 RESID 59 (V): HA 3.593 3.593 4.117 -0.524 RESID 59 (V): CA 63.840 63.840 61.274 2.566 RESID 59 (V): CB 32.322 32.322 33.241 -0.919 RESID 59 (V): H 7.353 7.353 7.441 -0.088 RESID 60 (K): N 125.064 125.064 123.136 1.928 RESID 60 (K): HA 4.447 4.447 4.579 -0.132 RESID 60 (K): CA 56.185 56.185 55.395 0.790 RESID 60 (K): CB 33.105 33.105 33.773 -0.668 RESID 60 (K): H 8.339 8.339 8.338 0.001 RESID 61 (L): N 121.612 121.612 122.894 -1.282 RESID 61 (L): HA 3.776 3.776 4.030 -0.254 RESID 61 (L): CA 57.987 57.987 57.878 0.109 RESID 61 (L): CB 40.832 40.832 41.837 -1.005 RESID 61 (L): H 9.423 9.423 8.848 0.575 RESID 62 (G): N 104.008 104.008 103.590 0.418 RESID 62 (G): CA 46.772 46.772 45.834 0.938 RESID 62 (G): H 9.107 9.107 7.927 1.180 RESID 63 (A): N 122.025 122.025 122.334 -0.309 RESID 63 (A): HA 4.273 4.273 4.337 -0.064 RESID 63 (A): CA 53.421 53.421 53.535 -0.114 RESID 63 (A): CB 18.816 18.816 18.759 0.057 RESID 63 (A): H 7.755 7.755 7.664 0.091 RESID 64 (L): N 115.454 115.454 114.886 0.568 RESID 64 (L): HA 4.068 4.068 4.278 -0.210 RESID 64 (L): CA 55.567 55.567 54.899 0.668 RESID 64 (L): CB 42.136 42.136 42.209 -0.073 RESID 64 (L): H 7.214 7.214 7.278 -0.064 RESID 65 (K): N 114.830 114.830 114.720 0.110 RESID 65 (K): HA 3.838 3.838 3.876 -0.038 RESID 65 (K): CA 56.737 56.737 56.660 0.077 RESID 65 (K): CB 29.307 29.307 29.324 -0.017 RESID 65 (K): H 7.642 7.642 7.707 -0.065 RESID 66 (L): N 119.305 119.305 119.502 -0.197 RESID 66 (L): HA 4.163 4.163 4.331 -0.168 RESID 66 (L): CA 54.847 54.847 54.377 0.470 RESID 66 (L): CB 42.712 42.712 43.204 -0.492 RESID 66 (L): H 8.516 8.516 7.725 0.791 RESID 67 (K): N 121.480 121.480 123.149 -1.669 RESID 67 (K): HA 4.497 4.497 4.406 0.091 RESID 67 (K): CA 54.152 54.152 55.707 -1.555 RESID 67 (K): CB 31.999 31.999 32.256 -0.257 RESID 67 (K): H 7.955 7.955 8.118 -0.163 RESID 68 (P): HA 4.169 4.169 4.734 -0.565 RESID 68 (P): CA 64.389 64.389 65.146 -0.757 RESID 68 (P): CB 32.214 32.214 32.243 -0.029 RESID 69 (N): N 115.414 115.414 116.455 -1.041 RESID 69 (N): HA 3.962 3.962 4.654 -0.692 RESID 69 (N): CA 55.021 55.021 53.704 1.317 RESID 69 (N): CB 37.047 37.047 37.565 -0.518 RESID 69 (N): H 8.966 8.966 8.344 0.622 RESID 70 (T): N 115.426 115.426 117.672 -2.246 RESID 70 (T): HA 3.949 3.949 4.127 -0.178 RESID 70 (T): CA 65.247 65.247 64.683 0.564 RESID 70 (T): CB 70.132 70.132 69.419 0.713 RESID 70 (T): H 7.712 7.712 7.689 0.023 RESID 71 (K): N 124.603 124.603 125.143 -0.540 RESID 71 (K): HA 5.179 5.179 5.013 0.166 RESID 71 (K): CA 55.340 55.340 55.379 -0.039 RESID 71 (K): CB 33.729 33.729 34.039 -0.311 RESID 71 (K): H 8.284 8.284 8.204 0.080 RESID 72 (I): N 123.505 123.505 123.771 -0.266 RESID 72 (I): HA 4.511 4.511 4.385 0.126 RESID 72 (I): CA 59.636 59.636 59.229 0.407 RESID 72 (I): CB 40.827 40.827 39.386 1.442 RESID 72 (I): H 9.142 9.142 8.470 0.672 RESID 73 (M): N 123.090 123.090 125.776 -2.686 RESID 73 (M): HA 5.122 5.122 4.939 0.183 RESID 73 (M): CA 54.949 54.949 55.258 -0.309 RESID 73 (M): CB 35.143 35.143 34.991 0.152 RESID 73 (M): H 8.556 8.556 8.905 -0.349 RESID 74 (M): N 124.481 124.481 121.274 3.207 RESID 74 (M): HA 5.288 5.288 4.936 0.352 RESID 74 (M): CA 54.862 54.862 55.051 -0.189 RESID 74 (M): CB 36.294 36.294 35.084 1.210 RESID 74 (M): H 8.924 8.924 8.774 0.150 RESID 75 (M): N 123.963 123.963 123.776 0.187 RESID 75 (M): HA 5.093 5.093 4.995 0.098 RESID 75 (M): CA 54.265 54.265 54.414 -0.149 RESID 75 (M): CB 35.566 35.566 33.714 1.852 RESID 75 (M): H 9.112 9.112 8.362 0.750 RESID 76 (G): N 109.773 109.773 110.867 -1.094 RESID 76 (G): CA 45.901 45.901 45.179 0.722 RESID 76 (G): H 8.711 8.711 8.738 -0.027 RESID 77 (T): N 113.345 113.345 114.271 -0.926 RESID 77 (T): HA 4.787 4.787 4.650 0.137 RESID 77 (T): CA 60.728 60.728 60.527 0.201 RESID 77 (T): CB 71.481 71.481 70.618 0.864 RESID 77 (T): H 8.280 8.280 8.298 -0.018 RESID 78 (R): N 122.844 122.844 125.334 -2.490 RESID 78 (R): HA 4.148 4.148 4.282 -0.134 RESID 78 (R): CA 56.881 56.881 56.516 0.366 RESID 78 (R): CB 31.607 31.607 30.889 0.718 RESID 78 (R): H 8.852 8.852 8.473 0.379 RESID 79 (E): N 122.181 122.181 122.350 -0.169 RESID 79 (E): HA 4.206 4.206 4.236 -0.030 RESID 79 (E): CA 57.007 57.007 56.452 0.555 RESID 79 (E): CB 30.764 30.764 30.012 0.751 RESID 79 (E): H 8.300 8.300 8.327 -0.027 RESID 80 (E): N 126.965 126.965 119.698 7.267 RESID 80 (E): HA 4.049 4.049 4.085 -0.036 RESID 80 (E): CA 58.328 58.328 57.770 0.558 RESID 80 (E): CB 31.287 31.287 29.315 1.972 RESID 80 (E): H 8.015 8.015 8.576 -0.561 N HA C CA CB H RESID 3 (L): -0.795 0.028 ----- -0.314 0.234 -0.232 RESID 4 (P): ----- -0.066 ----- 0.899 -0.745 ----- RESID 5 (I): 4.014 -0.490 ----- 0.313 1.201 0.594 RESID 6 (I): -0.120 0.117 ----- -0.716 -0.028 -0.150 RESID 7 (V): -0.403 0.194 ----- 0.189 0.345 -0.006 RESID 8 (K): -0.327 0.053 ----- 0.485 1.251 0.470 RESID 9 (W): -2.669 0.313 ----- 1.001 0.751 0.394 RESID 10 (G): 0.811 ----- ----- 1.848 ----- 0.157 RESID 11 (G): -0.747 ----- ----- 0.033 ----- 0.458 RESID 12 (Q): 0.611 -0.147 ----- 0.027 0.202 0.028 RESID 13 (E): 1.187 0.010 ----- 0.338 -0.368 -0.209 RESID 14 (Y): 1.226 -0.204 ----- 0.350 -0.948 0.598 RESID 15 (S): -0.693 0.023 ----- -0.065 -0.444 0.105 RESID 16 (V): 2.307 -0.154 ----- -0.116 -0.245 0.142 RESID 17 (T): -2.867 -0.173 ----- 0.929 1.269 0.082 RESID 18 (T): -8.852 0.014 ----- -1.035 0.303 -1.519 RESID 19 (L): -0.307 0.280 ----- -0.301 0.046 0.603 RESID 20 (S): 2.635 -0.066 ----- 0.029 1.329 0.896 RESID 21 (E): -5.533 -0.220 ----- -0.594 1.569 -0.426 RESID 22 (D): -2.042 0.163 ----- -0.396 1.888 -0.428 RESID 23 (D): 1.050 0.027 ----- 1.574 0.137 -0.653 RESID 24 (T): -0.984 0.518 ----- 1.044 1.840 1.851 RESID 25 (V): -0.898 -0.379 ----- 0.490 0.778 -0.455 RESID 26 (L): 2.008 -0.161 ----- 0.456 0.538 1.158 RESID 27 (D): -0.440 -0.147 ----- 1.856 0.427 -0.730 RESID 28 (L): 1.926 -0.133 ----- 1.114 -1.164 0.519 RESID 29 (K): -0.524 0.573 ----- -0.820 2.142 -0.125 RESID 30 (Q): 0.477 -0.105 ----- 1.096 -0.229 1.083 RESID 31 (F): 1.420 -0.089 ----- 1.541 -0.232 0.607 RESID 32 (L): 0.198 -0.225 ----- -0.405 -0.004 0.381 RESID 33 (K): 7.675 0.005 ----- 1.062 0.208 -0.178 RESID 34 (T): 2.271 -0.330 ----- 2.017 0.032 0.188 RESID 35 (L): -3.124 -0.084 ----- -0.114 1.549 -0.813 RESID 36 (T): -4.853 -0.369 ----- 1.272 2.542 0.218 RESID 37 (G): -1.274 ----- ----- 0.972 ----- 0.591 RESID 38 (V): 3.690 -0.355 ----- 2.136 -2.113 0.099 RESID 39 (L): 5.001 -0.395 ----- 1.119 0.462 0.320 RESID 40 (P): ----- -0.728 ----- 2.263 0.343 ----- RESID 41 (E): -3.206 -0.008 ----- 0.381 -0.624 1.076 RESID 42 (R): 2.365 -0.110 ----- -1.500 -0.827 0.385 RESID 43 (Q): -0.214 -0.541 ----- 1.783 0.074 -0.746 RESID 44 (K): 3.051 -0.271 ----- 1.021 -0.611 -0.071 RESID 45 (L): 0.684 0.691 ----- -1.561 0.912 -0.010 RESID 46 (L): -1.555 -0.009 ----- -1.187 0.856 0.863 RESID 47 (G): 2.149 ----- ----- 0.853 ----- -0.108 RESID 48 (L): 1.845 0.446 ----- -2.636 -0.693 0.176 RESID 49 (K): 5.453 0.413 ----- -0.005 3.221 1.156 RESID 50 (V): -3.863 -0.221 ----- 1.368 -0.034 0.113 RESID 51 (K): -0.309 -0.146 ----- 0.364 -0.191 0.350 RESID 52 (G): -1.352 ----- ----- 0.890 ----- 0.289 RESID 53 (K): -0.504 0.132 ----- 0.374 1.809 -0.106 RESID 54 (P): ----- 0.081 ----- -0.451 0.248 ----- RESID 55 (A): 7.076 0.201 ----- -0.290 2.176 0.014 RESID 56 (E): 4.067 0.176 ----- -3.202 0.914 -0.442 RESID 57 (N): 5.088 -0.454 ----- 1.267 0.675 0.549 RESID 58 (D): -7.346 -0.043 ----- -0.499 -0.363 -0.382 RESID 59 (V): 3.671 -0.524 ----- 2.566 -0.919 -0.088 RESID 60 (K): 1.928 -0.132 ----- 0.790 -0.668 0.001 RESID 61 (L): -1.282 -0.254 ----- 0.109 -1.005 0.575 RESID 62 (G): 0.418 ----- ----- 0.938 ----- 1.180 RESID 63 (A): -0.309 -0.064 ----- -0.114 0.057 0.091 RESID 64 (L): 0.568 -0.210 ----- 0.668 -0.073 -0.064 RESID 65 (K): 0.110 -0.038 ----- 0.077 -0.017 -0.065 RESID 66 (L): -0.197 -0.168 ----- 0.470 -0.492 0.791 RESID 67 (K): -1.669 0.091 ----- -1.555 -0.257 -0.163 RESID 68 (P): ----- -0.565 ----- -0.757 -0.029 ----- RESID 69 (N): -1.041 -0.692 ----- 1.317 -0.518 0.622 RESID 70 (T): -2.246 -0.178 ----- 0.564 0.713 0.023 RESID 71 (K): -0.540 0.166 ----- -0.039 -0.311 0.080 RESID 72 (I): -0.266 0.126 ----- 0.407 1.442 0.672 RESID 73 (M): -2.686 0.183 ----- -0.309 0.152 -0.349 RESID 74 (M): 3.207 0.352 ----- -0.189 1.210 0.150 RESID 75 (M): 0.187 0.098 ----- -0.149 1.852 0.750 RESID 76 (G): -1.094 ----- ----- 0.722 ----- -0.027 RESID 77 (T): -0.926 0.137 ----- 0.201 0.864 -0.018 RESID 78 (R): -2.490 -0.134 ----- 0.366 0.718 0.379 RESID 79 (E): -0.169 -0.030 ----- 0.555 0.751 -0.027 RESID 80 (E): 7.267 -0.036 ----- 0.558 1.972 -0.561 DATA CS_STAT_INFO N RMS: 2.955 ppm Count: 75 Average Difference: -0.253 +/- 2.964 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 86 Average Difference: 0.048 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 79 Average Difference: -0.346 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 72 Average Difference: -0.383 +/- 0.982 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 75 Average Difference: -0.170 +/- 0.540 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 123.960 2.054 RESID 2 (A): HA 4.033 4.033 4.470 -0.437 RESID 2 (A): CA 53.215 53.215 51.598 1.617 RESID 2 (A): CB 19.376 19.376 19.590 -0.214 RESID 2 (A): H 8.410 8.410 8.370 0.040 RESID 3 (L): N 123.255 123.255 124.318 -1.063 RESID 3 (L): HA 4.646 4.646 4.588 0.058 RESID 3 (L): CA 51.817 51.817 52.101 -0.284 RESID 3 (L): CB 43.557 43.557 43.189 0.368 RESID 3 (L): H 8.271 8.271 8.432 -0.161 RESID 4 (P): HA 4.606 4.606 4.534 0.072 RESID 4 (P): CA 63.240 63.240 62.437 0.803 RESID 4 (P): CB 32.070 32.070 32.714 -0.644 RESID 5 (I): N 122.161 122.161 118.198 3.963 RESID 5 (I): HA 4.359 4.359 4.826 -0.467 RESID 5 (I): CA 60.833 60.833 60.451 0.382 RESID 5 (I): CB 43.943 43.943 42.771 1.172 RESID 5 (I): H 8.317 8.317 7.686 0.631 RESID 6 (I): N 125.649 125.649 126.357 -0.708 RESID 6 (I): HA 4.921 4.921 4.715 0.206 RESID 6 (I): CA 59.865 59.865 60.925 -1.060 RESID 6 (I): CB 40.264 40.264 40.357 -0.093 RESID 6 (I): H 8.408 8.408 8.399 0.009 RESID 7 (V): N 125.741 125.741 127.045 -1.304 RESID 7 (V): HA 4.930 4.930 4.736 0.194 RESID 7 (V): CA 60.363 60.363 59.566 0.797 RESID 7 (V): CB 34.759 34.759 35.033 -0.274 RESID 7 (V): H 9.155 9.155 9.135 0.020 RESID 8 (K): N 128.098 128.098 128.836 -0.738 RESID 8 (K): HA 5.232 5.232 5.454 -0.222 RESID 8 (K): CA 55.275 55.275 54.565 0.710 RESID 8 (K): CB 34.935 34.935 34.163 0.772 RESID 8 (K): H 9.174 9.174 9.005 0.169 RESID 9 (W): N 125.952 125.952 128.358 -2.406 RESID 9 (W): HA 5.185 5.185 4.920 0.265 RESID 9 (W): CA 57.734 57.734 56.616 1.118 RESID 9 (W): CB 31.561 31.561 31.337 0.224 RESID 9 (W): H 8.844 8.844 8.410 0.434 RESID 10 (G): N 117.044 117.044 116.482 0.562 RESID 10 (G): CA 47.101 47.101 45.468 1.633 RESID 10 (G): H 8.683 8.683 8.588 0.095 RESID 11 (G): N 109.364 109.364 111.382 -2.018 RESID 11 (G): CA 45.460 45.460 45.053 0.406 RESID 11 (G): H 8.600 8.600 7.971 0.629 RESID 12 (Q): N 119.388 119.388 119.908 -0.520 RESID 12 (Q): HA 4.483 4.483 4.603 -0.120 RESID 12 (Q): CA 54.502 54.502 54.961 -0.459 RESID 12 (Q): CB 32.178 32.178 31.945 0.233 RESID 12 (Q): H 7.865 7.865 7.693 0.172 RESID 13 (E): N 119.756 119.756 121.833 -2.077 RESID 13 (E): HA 4.880 4.880 4.848 0.032 RESID 13 (E): CA 55.655 55.655 55.338 0.317 RESID 13 (E): CB 32.306 32.306 31.707 0.599 RESID 13 (E): H 8.172 8.172 8.481 -0.309 RESID 14 (Y): N 122.812 122.812 122.134 0.678 RESID 14 (Y): HA 4.601 4.601 4.737 -0.136 RESID 14 (Y): CA 57.246 57.246 56.804 0.442 RESID 14 (Y): CB 40.544 40.544 41.132 -0.588 RESID 14 (Y): H 9.381 9.381 8.828 0.553 RESID 15 (S): N 118.339 118.339 119.673 -1.334 RESID 15 (S): HA 4.747 4.747 4.579 0.168 RESID 15 (S): CA 58.099 58.099 58.334 -0.235 RESID 15 (S): CB 63.394 63.394 63.743 -0.349 RESID 15 (S): H 8.802 8.802 8.667 0.135 RESID 16 (V): N 128.611 128.611 124.090 4.521 RESID 16 (V): HA 4.205 4.205 4.323 -0.118 RESID 16 (V): CA 62.344 62.344 62.514 -0.170 RESID 16 (V): CB 32.528 32.528 33.152 -0.624 RESID 16 (V): H 9.005 9.005 8.781 0.224 RESID 17 (T): N 116.170 116.170 116.885 -0.715 RESID 17 (T): HA 4.533 4.533 4.650 -0.117 RESID 17 (T): CA 62.331 62.331 62.078 0.253 RESID 17 (T): CB 70.040 70.040 69.077 0.963 RESID 17 (T): H 8.746 8.746 8.567 0.179 RESID 18 (T): N 107.517 107.517 116.522 -9.005 RESID 18 (T): HA 4.173 4.173 4.160 0.013 RESID 18 (T): CA 61.772 61.772 62.515 -0.743 RESID 18 (T): CB 69.121 69.121 68.998 0.123 RESID 18 (T): H 6.812 6.812 8.171 -1.359 RESID 19 (L): N 123.019 123.019 123.683 -0.664 RESID 19 (L): HA 4.583 4.583 4.340 0.243 RESID 19 (L): CA 54.180 54.180 54.292 -0.112 RESID 19 (L): CB 42.711 42.711 42.864 -0.153 RESID 19 (L): H 8.388 8.388 7.812 0.576 RESID 20 (S): N 117.870 117.870 115.166 2.704 RESID 20 (S): HA 4.863 4.863 4.900 -0.037 RESID 20 (S): CA 56.832 56.832 56.538 0.294 RESID 20 (S): CB 67.845 67.845 66.752 1.093 RESID 20 (S): H 9.714 9.714 8.927 0.787 RESID 21 (E): N 116.130 116.130 121.608 -5.478 RESID 21 (E): HA 3.740 3.740 4.074 -0.334 RESID 21 (E): CA 59.134 59.134 58.446 0.688 RESID 21 (E): CB 30.854 30.854 28.889 1.965 RESID 21 (E): H 8.491 8.491 9.279 -0.788 RESID 22 (D): N 115.741 115.741 118.352 -2.611 RESID 22 (D): HA 4.650 4.650 4.526 0.124 RESID 22 (D): CA 55.156 55.156 55.635 -0.479 RESID 22 (D): CB 42.579 42.579 40.981 1.598 RESID 22 (D): H 7.936 7.936 8.392 -0.456 RESID 23 (D): N 119.945 119.945 118.233 1.712 RESID 23 (D): HA 4.841 4.841 4.928 -0.087 RESID 23 (D): CA 55.223 55.223 53.834 1.389 RESID 23 (D): CB 42.782 42.782 42.321 0.461 RESID 23 (D): H 7.313 7.313 8.296 -0.983 RESID 24 (T): N 107.918 107.918 109.493 -1.575 RESID 24 (T): HA 5.328 5.328 4.766 0.562 RESID 24 (T): CA 60.989 60.989 60.214 0.775 RESID 24 (T): CB 74.287 74.287 72.022 2.265 RESID 24 (T): H 9.630 9.630 7.813 1.817 RESID 25 (V): N 120.192 120.192 121.855 -1.663 RESID 25 (V): HA 3.334 3.334 3.741 -0.407 RESID 25 (V): CA 67.626 67.626 66.895 0.731 RESID 25 (V): CB 32.149 32.149 31.222 0.927 RESID 25 (V): H 8.260 8.260 8.739 -0.479 RESID 26 (L): N 119.941 119.941 118.283 1.658 RESID 26 (L): HA 3.872 3.872 4.026 -0.154 RESID 26 (L): CA 58.592 58.592 58.332 0.260 RESID 26 (L): CB 41.716 41.716 41.223 0.493 RESID 26 (L): H 8.523 8.523 7.262 1.261 RESID 27 (D): N 118.322 118.322 118.441 -0.119 RESID 27 (D): HA 4.273 4.273 4.439 -0.166 RESID 27 (D): CA 58.663 58.663 57.071 1.592 RESID 27 (D): CB 40.931 40.931 40.758 0.173 RESID 27 (D): H 7.581 7.581 8.336 -0.755 RESID 28 (L): N 122.021 122.021 120.037 1.984 RESID 28 (L): HA 4.083 4.083 4.196 -0.113 RESID 28 (L): CA 58.772 58.772 57.729 1.043 RESID 28 (L): CB 41.225 41.225 42.319 -1.094 RESID 28 (L): H 7.837 7.837 7.455 0.382 RESID 29 (K): N 119.086 119.086 119.633 -0.547 RESID 29 (K): HA 4.520 4.520 3.947 0.573 RESID 29 (K): CA 59.787 59.787 60.563 -0.776 RESID 29 (K): CB 34.297 34.297 32.132 2.165 RESID 29 (K): H 8.467 8.467 8.549 -0.082 RESID 30 (Q): N 119.268 119.268 118.008 1.260 RESID 30 (Q): HA 3.932 3.932 4.036 -0.104 RESID 30 (Q): CA 59.663 59.663 58.643 1.020 RESID 30 (Q): CB 27.806 27.806 27.987 -0.181 RESID 30 (Q): H 9.049 9.049 8.088 0.961 RESID 31 (F): N 121.690 121.690 120.183 1.507 RESID 31 (F): HA 4.218 4.218 4.304 -0.086 RESID 31 (F): CA 61.967 61.967 60.571 1.396 RESID 31 (F): CB 39.374 39.374 39.675 -0.300 RESID 31 (F): H 8.039 8.039 7.431 0.608 RESID 32 (L): N 118.232 118.232 118.092 0.140 RESID 32 (L): HA 3.637 3.637 3.963 -0.326 RESID 32 (L): CA 57.708 57.708 58.209 -0.501 RESID 32 (L): CB 41.270 41.270 41.271 -0.001 RESID 32 (L): H 8.776 8.776 8.415 0.361 RESID 33 (K): N 125.920 125.920 118.253 7.667 RESID 33 (K): HA 3.802 3.802 3.872 -0.070 RESID 33 (K): CA 60.116 60.116 59.102 1.014 RESID 33 (K): CB 31.701 31.701 31.483 0.218 RESID 33 (K): H 8.237 8.237 8.474 -0.237 RESID 34 (T): N 114.544 114.544 112.352 2.192 RESID 34 (T): HA 3.773 3.773 4.099 -0.326 RESID 34 (T): CA 65.749 65.749 63.727 2.022 RESID 34 (T): CB 68.620 68.620 68.579 0.041 RESID 34 (T): H 7.281 7.281 7.096 0.185 RESID 35 (L): N 117.590 117.590 120.577 -2.987 RESID 35 (L): HA 4.018 4.018 4.128 -0.110 RESID 35 (L): CA 57.015 57.015 57.127 -0.112 RESID 35 (L): CB 44.003 44.003 42.528 1.475 RESID 35 (L): H 6.752 6.752 7.660 -0.908 RESID 36 (T): N 104.865 104.865 109.007 -4.142 RESID 36 (T): HA 3.967 3.967 4.278 -0.311 RESID 36 (T): CA 62.756 62.756 61.848 0.908 RESID 36 (T): CB 72.343 72.343 69.578 2.765 RESID 36 (T): H 7.675 7.675 7.514 0.161 RESID 37 (G): N 109.795 109.795 111.441 -1.646 RESID 37 (G): CA 45.559 45.559 44.744 0.815 RESID 37 (G): H 7.971 7.971 7.448 0.523 RESID 38 (V): N 122.557 122.557 119.441 3.116 RESID 38 (V): HA 3.638 3.638 3.995 -0.357 RESID 38 (V): CA 62.437 62.437 59.780 2.657 RESID 38 (V): CB 31.390 31.390 33.712 -2.322 RESID 38 (V): H 7.533 7.533 7.367 0.166 RESID 39 (L): N 127.828 127.828 123.572 4.256 RESID 39 (L): HA 3.994 3.994 4.429 -0.435 RESID 39 (L): CA 54.437 54.437 53.433 1.004 RESID 39 (L): CB 40.557 40.557 40.286 0.271 RESID 39 (L): H 8.634 8.634 8.230 0.404 RESID 40 (P): HA 3.839 3.839 4.612 -0.772 RESID 40 (P): CA 66.989 66.989 64.663 2.325 RESID 40 (P): CB 32.322 32.322 31.895 0.427 RESID 41 (E): N 114.752 114.752 117.944 -3.192 RESID 41 (E): HA 4.071 4.071 4.105 -0.034 RESID 41 (E): CA 58.938 58.938 58.566 0.372 RESID 41 (E): CB 28.824 28.824 29.270 -0.446 RESID 41 (E): H 9.746 9.746 8.602 1.144 RESID 42 (R): N 118.145 118.145 115.861 2.284 RESID 42 (R): HA 4.315 4.315 4.468 -0.153 RESID 42 (R): CA 55.448 55.448 56.724 -1.276 RESID 42 (R): CB 31.105 31.105 31.687 -0.582 RESID 42 (R): H 7.938 7.938 7.584 0.354 RESID 43 (Q): N 118.250 118.250 118.571 -0.321 RESID 43 (Q): HA 4.251 4.251 4.793 -0.542 RESID 43 (Q): CA 56.537 56.537 54.716 1.821 RESID 43 (Q): CB 30.992 30.992 30.867 0.125 RESID 43 (Q): H 7.034 7.034 7.815 -0.781 RESID 44 (K): N 122.693 122.693 119.657 3.036 RESID 44 (K): HA 4.464 4.464 4.741 -0.277 RESID 44 (K): CA 55.552 55.552 54.518 1.034 RESID 44 (K): CB 34.325 34.325 34.965 -0.640 RESID 44 (K): H 8.806 8.806 8.892 -0.086 RESID 45 (L): N 124.806 124.806 124.073 0.733 RESID 45 (L): HA 4.943 4.943 4.252 0.691 RESID 45 (L): CA 53.542 53.542 55.096 -1.554 RESID 45 (L): CB 41.821 41.821 40.934 0.887 RESID 45 (L): H 8.704 8.704 8.729 -0.025 RESID 46 (L): N 124.709 124.709 125.809 -1.100 RESID 46 (L): HA 4.358 4.358 4.375 -0.017 RESID 46 (L): CA 55.759 55.759 56.911 -1.152 RESID 46 (L): CB 42.526 42.526 41.748 0.778 RESID 46 (L): H 8.751 8.751 7.901 0.850 RESID 47 (G): N 109.276 109.276 107.140 2.136 RESID 47 (G): CA 45.560 45.560 44.718 0.842 RESID 47 (G): H 8.300 8.300 8.393 -0.093 RESID 48 (L): N 119.707 119.707 117.528 2.179 RESID 48 (L): HA 4.590 4.590 4.221 0.369 RESID 48 (L): CA 53.945 53.945 56.386 -2.441 RESID 48 (L): CB 41.414 41.414 42.166 -0.752 RESID 48 (L): H 7.581 7.581 7.435 0.146 RESID 49 (K): N 124.527 124.527 117.422 7.105 RESID 49 (K): HA 4.852 4.852 4.524 0.328 RESID 49 (K): CA 55.663 55.663 54.758 0.905 RESID 49 (K): CB 37.581 37.581 34.727 2.854 RESID 49 (K): H 8.606 8.606 7.234 1.372 RESID 50 (V): N 119.184 119.184 122.038 -2.854 RESID 50 (V): HA 4.113 4.113 4.293 -0.180 RESID 50 (V): CA 61.865 61.865 60.341 1.524 RESID 50 (V): CB 34.734 34.734 35.114 -0.380 RESID 50 (V): H 8.799 8.799 8.418 0.381 RESID 51 (K): N 127.069 127.069 126.946 0.123 RESID 51 (K): HA 3.824 3.824 4.004 -0.180 RESID 51 (K): CA 57.407 57.407 56.821 0.586 RESID 51 (K): CB 30.655 30.655 30.477 0.178 RESID 51 (K): H 9.451 9.451 9.055 0.396 RESID 52 (G): N 102.671 102.671 103.399 -0.728 RESID 52 (G): CA 45.810 45.810 45.128 0.682 RESID 52 (G): H 8.512 8.512 8.207 0.305 RESID 53 (K): N 121.307 121.307 121.825 -0.518 RESID 53 (K): HA 4.829 4.829 4.649 0.180 RESID 53 (K): CA 53.616 53.616 53.021 0.595 RESID 53 (K): CB 33.940 33.940 32.608 1.332 RESID 53 (K): H 7.781 7.781 7.840 -0.059 RESID 54 (P): HA 4.376 4.376 4.219 0.157 RESID 54 (P): CA 63.817 63.817 64.238 -0.421 RESID 54 (P): CB 32.151 32.151 31.924 0.227 RESID 55 (A): N 125.654 125.654 119.986 5.668 RESID 55 (A): HA 4.138 4.138 3.961 0.177 RESID 55 (A): CA 52.664 52.664 52.778 -0.114 RESID 55 (A): CB 20.044 20.044 17.714 2.330 RESID 55 (A): H 8.114 8.114 7.990 0.124 RESID 56 (E): N 122.313 122.313 118.303 4.010 RESID 56 (E): HA 4.215 4.215 4.016 0.199 RESID 56 (E): CA 56.089 56.089 59.116 -3.027 RESID 56 (E): CB 31.086 31.086 30.069 1.017 RESID 56 (E): H 8.179 8.179 8.651 -0.472 RESID 57 (N): N 115.140 115.140 109.761 5.379 RESID 57 (N): HA 4.229 4.229 4.690 -0.461 RESID 57 (N): CA 55.199 55.199 53.816 1.383 RESID 57 (N): CB 39.227 39.227 38.719 0.508 RESID 57 (N): H 8.504 8.504 7.930 0.574 RESID 58 (D): N 112.832 112.832 120.865 -8.033 RESID 58 (D): HA 4.488 4.488 4.492 -0.004 RESID 58 (D): CA 53.608 53.608 55.211 -1.603 RESID 58 (D): CB 40.304 40.304 40.906 -0.602 RESID 58 (D): H 8.198 8.198 8.472 -0.274 RESID 59 (V): N 122.073 122.073 119.966 2.107 RESID 59 (V): HA 3.593 3.593 4.017 -0.424 RESID 59 (V): CA 63.840 63.840 62.176 1.664 RESID 59 (V): CB 32.322 32.322 32.915 -0.593 RESID 59 (V): H 7.353 7.353 7.500 -0.147 RESID 60 (K): N 125.064 125.064 124.032 1.032 RESID 60 (K): HA 4.447 4.447 4.669 -0.222 RESID 60 (K): CA 56.185 56.185 55.359 0.826 RESID 60 (K): CB 33.105 33.105 33.857 -0.752 RESID 60 (K): H 8.339 8.339 8.217 0.122 RESID 61 (L): N 121.612 121.612 122.687 -1.075 RESID 61 (L): HA 3.776 3.776 4.015 -0.239 RESID 61 (L): CA 57.987 57.987 58.390 -0.403 RESID 61 (L): CB 40.832 40.832 41.767 -0.935 RESID 61 (L): H 9.423 9.423 8.836 0.587 RESID 62 (G): N 104.008 104.008 102.840 1.168 RESID 62 (G): CA 46.772 46.772 45.457 1.315 RESID 62 (G): H 9.107 9.107 8.236 0.871 RESID 63 (A): N 122.025 122.025 123.499 -1.474 RESID 63 (A): HA 4.273 4.273 4.376 -0.103 RESID 63 (A): CA 53.421 53.421 53.794 -0.373 RESID 63 (A): CB 18.816 18.816 18.926 -0.110 RESID 63 (A): H 7.755 7.755 7.552 0.203 RESID 64 (L): N 115.454 115.454 115.690 -0.236 RESID 64 (L): HA 4.068 4.068 4.146 -0.078 RESID 64 (L): CA 55.567 55.567 55.875 -0.308 RESID 64 (L): CB 42.136 42.136 42.263 -0.127 RESID 64 (L): H 7.214 7.214 7.622 -0.408 RESID 65 (K): N 114.830 114.830 113.727 1.103 RESID 65 (K): HA 3.838 3.838 3.893 -0.055 RESID 65 (K): CA 56.737 56.737 56.669 0.068 RESID 65 (K): CB 29.307 29.307 29.169 0.138 RESID 65 (K): H 7.642 7.642 7.671 -0.029 RESID 66 (L): N 119.305 119.305 120.285 -0.980 RESID 66 (L): HA 4.163 4.163 4.281 -0.118 RESID 66 (L): CA 54.847 54.847 54.415 0.432 RESID 66 (L): CB 42.712 42.712 42.927 -0.215 RESID 66 (L): H 8.516 8.516 7.746 0.770 RESID 67 (K): N 121.480 121.480 122.559 -1.079 RESID 67 (K): HA 4.497 4.497 4.398 0.099 RESID 67 (K): CA 54.152 54.152 55.452 -1.300 RESID 67 (K): CB 31.999 31.999 32.230 -0.231 RESID 67 (K): H 7.955 7.955 8.164 -0.209 RESID 68 (P): HA 4.169 4.169 4.713 -0.544 RESID 68 (P): CA 64.389 64.389 65.116 -0.727 RESID 68 (P): CB 32.214 32.214 32.294 -0.080 RESID 69 (N): N 115.414 115.414 115.520 -0.106 RESID 69 (N): HA 3.962 3.962 4.586 -0.624 RESID 69 (N): CA 55.021 55.021 53.594 1.427 RESID 69 (N): CB 37.047 37.047 37.161 -0.114 RESID 69 (N): H 8.966 8.966 8.252 0.714 RESID 70 (T): N 115.426 115.426 116.072 -0.646 RESID 70 (T): HA 3.949 3.949 4.052 -0.103 RESID 70 (T): CA 65.247 65.247 63.788 1.459 RESID 70 (T): CB 70.132 70.132 68.905 1.227 RESID 70 (T): H 7.712 7.712 7.729 -0.017 RESID 71 (K): N 124.603 124.603 126.149 -1.546 RESID 71 (K): HA 5.179 5.179 5.063 0.116 RESID 71 (K): CA 55.340 55.340 55.575 -0.235 RESID 71 (K): CB 33.729 33.729 34.215 -0.486 RESID 71 (K): H 8.284 8.284 8.400 -0.116 RESID 72 (I): N 123.505 123.505 123.516 -0.011 RESID 72 (I): HA 4.511 4.511 4.391 0.120 RESID 72 (I): CA 59.636 59.636 59.384 0.252 RESID 72 (I): CB 40.827 40.827 39.608 1.219 RESID 72 (I): H 9.142 9.142 8.465 0.677 RESID 73 (M): N 123.090 123.090 125.554 -2.464 RESID 73 (M): HA 5.122 5.122 5.243 -0.121 RESID 73 (M): CA 54.949 54.949 54.995 -0.046 RESID 73 (M): CB 35.143 35.143 35.335 -0.192 RESID 73 (M): H 8.556 8.556 8.872 -0.316 RESID 74 (M): N 124.481 124.481 121.083 3.398 RESID 74 (M): HA 5.288 5.288 4.945 0.343 RESID 74 (M): CA 54.862 54.862 55.061 -0.199 RESID 74 (M): CB 36.294 36.294 35.617 0.677 RESID 74 (M): H 8.924 8.924 8.680 0.244 RESID 75 (M): N 123.963 123.963 123.417 0.546 RESID 75 (M): HA 5.093 5.093 5.061 0.032 RESID 75 (M): CA 54.265 54.265 54.328 -0.063 RESID 75 (M): CB 35.566 35.566 34.210 1.356 RESID 75 (M): H 9.112 9.112 8.487 0.625 RESID 76 (G): N 109.773 109.773 110.680 -0.907 RESID 76 (G): CA 45.901 45.901 45.230 0.671 RESID 76 (G): H 8.711 8.711 8.814 -0.103 RESID 77 (T): N 113.345 113.345 114.656 -1.311 RESID 77 (T): HA 4.787 4.787 4.642 0.145 RESID 77 (T): CA 60.728 60.728 60.635 0.093 RESID 77 (T): CB 71.481 71.481 70.389 1.092 RESID 77 (T): H 8.280 8.280 8.312 -0.032 RESID 78 (R): N 122.844 122.844 124.965 -2.121 RESID 78 (R): HA 4.148 4.148 4.202 -0.054 RESID 78 (R): CA 56.881 56.881 56.648 0.233 RESID 78 (R): CB 31.607 31.607 30.794 0.813 RESID 78 (R): H 8.852 8.852 8.415 0.437 RESID 79 (E): N 122.181 122.181 121.285 0.896 RESID 79 (E): HA 4.206 4.206 4.345 -0.139 RESID 79 (E): CA 57.007 57.007 56.314 0.693 RESID 79 (E): CB 30.764 30.764 29.754 1.010 RESID 79 (E): H 8.300 8.300 8.601 -0.301 RESID 80 (E): N 126.965 126.965 122.887 4.078 RESID 80 (E): HA 4.049 4.049 4.197 -0.148 RESID 80 (E): CA 58.328 58.328 57.809 0.519 RESID 80 (E): CB 31.287 31.287 29.927 1.360 RESID 80 (E): H 8.015 8.015 8.614 -0.599 N HA C CA CB H RESID 3 (L): -1.063 0.058 ----- -0.284 0.368 -0.161 RESID 4 (P): ----- 0.072 ----- 0.803 -0.644 ----- RESID 5 (I): 3.963 -0.467 ----- 0.382 1.172 0.631 RESID 6 (I): -0.708 0.206 ----- -1.060 -0.093 0.009 RESID 7 (V): -1.304 0.194 ----- 0.797 -0.274 0.020 RESID 8 (K): -0.738 -0.222 ----- 0.710 0.772 0.169 RESID 9 (W): -2.406 0.265 ----- 1.118 0.224 0.434 RESID 10 (G): 0.562 ----- ----- 1.633 ----- 0.095 RESID 11 (G): -2.018 ----- ----- 0.406 ----- 0.629 RESID 12 (Q): -0.520 -0.120 ----- -0.459 0.233 0.172 RESID 13 (E): -2.077 0.032 ----- 0.317 0.599 -0.309 RESID 14 (Y): 0.678 -0.136 ----- 0.442 -0.588 0.553 RESID 15 (S): -1.334 0.168 ----- -0.235 -0.349 0.135 RESID 16 (V): 4.521 -0.118 ----- -0.170 -0.624 0.224 RESID 17 (T): -0.715 -0.117 ----- 0.253 0.963 0.179 RESID 18 (T): -9.005 0.013 ----- -0.743 0.123 -1.359 RESID 19 (L): -0.664 0.243 ----- -0.112 -0.153 0.576 RESID 20 (S): 2.704 -0.037 ----- 0.294 1.093 0.787 RESID 21 (E): -5.478 -0.334 ----- 0.688 1.965 -0.788 RESID 22 (D): -2.611 0.124 ----- -0.479 1.598 -0.456 RESID 23 (D): 1.712 -0.087 ----- 1.389 0.461 -0.983 RESID 24 (T): -1.575 0.562 ----- 0.775 2.265 1.817 RESID 25 (V): -1.663 -0.407 ----- 0.731 0.927 -0.479 RESID 26 (L): 1.658 -0.154 ----- 0.260 0.493 1.261 RESID 27 (D): -0.119 -0.166 ----- 1.592 0.173 -0.755 RESID 28 (L): 1.984 -0.113 ----- 1.043 -1.094 0.382 RESID 29 (K): -0.547 0.573 ----- -0.776 2.165 -0.082 RESID 30 (Q): 1.260 -0.104 ----- 1.020 -0.181 0.961 RESID 31 (F): 1.507 -0.086 ----- 1.396 -0.300 0.608 RESID 32 (L): 0.140 -0.326 ----- -0.501 -0.001 0.361 RESID 33 (K): 7.667 -0.070 ----- 1.014 0.218 -0.237 RESID 34 (T): 2.192 -0.326 ----- 2.022 0.041 0.185 RESID 35 (L): -2.987 -0.110 ----- -0.112 1.475 -0.908 RESID 36 (T): -4.142 -0.311 ----- 0.908 2.765 0.161 RESID 37 (G): -1.646 ----- ----- 0.815 ----- 0.523 RESID 38 (V): 3.116 -0.357 ----- 2.657 -2.322 0.166 RESID 39 (L): 4.256 -0.435 ----- 1.004 0.271 0.404 RESID 40 (P): ----- -0.772 ----- 2.325 0.427 ----- RESID 41 (E): -3.192 -0.034 ----- 0.372 -0.446 1.144 RESID 42 (R): 2.284 -0.153 ----- -1.276 -0.582 0.354 RESID 43 (Q): -0.321 -0.542 ----- 1.821 0.125 -0.781 RESID 44 (K): 3.036 -0.277 ----- 1.034 -0.640 -0.086 RESID 45 (L): 0.733 0.691 ----- -1.554 0.887 -0.025 RESID 46 (L): -1.100 -0.017 ----- -1.152 0.778 0.850 RESID 47 (G): 2.136 ----- ----- 0.842 ----- -0.093 RESID 48 (L): 2.179 0.369 ----- -2.441 -0.752 0.146 RESID 49 (K): 7.105 0.328 ----- 0.905 2.854 1.372 RESID 50 (V): -2.854 -0.180 ----- 1.524 -0.380 0.381 RESID 51 (K): 0.123 -0.180 ----- 0.586 0.178 0.396 RESID 52 (G): -0.728 ----- ----- 0.682 ----- 0.305 RESID 53 (K): -0.518 0.180 ----- 0.595 1.332 -0.059 RESID 54 (P): ----- 0.157 ----- -0.421 0.227 ----- RESID 55 (A): 5.668 0.177 ----- -0.114 2.330 0.124 RESID 56 (E): 4.010 0.199 ----- -3.027 1.017 -0.472 RESID 57 (N): 5.379 -0.461 ----- 1.383 0.508 0.574 RESID 58 (D): -8.033 -0.004 ----- -1.603 -0.602 -0.274 RESID 59 (V): 2.107 -0.424 ----- 1.664 -0.593 -0.147 RESID 60 (K): 1.032 -0.222 ----- 0.826 -0.752 0.122 RESID 61 (L): -1.075 -0.239 ----- -0.403 -0.935 0.587 RESID 62 (G): 1.168 ----- ----- 1.315 ----- 0.871 RESID 63 (A): -1.474 -0.103 ----- -0.373 -0.110 0.203 RESID 64 (L): -0.236 -0.078 ----- -0.308 -0.127 -0.408 RESID 65 (K): 1.103 -0.055 ----- 0.068 0.138 -0.029 RESID 66 (L): -0.980 -0.118 ----- 0.432 -0.215 0.770 RESID 67 (K): -1.079 0.099 ----- -1.300 -0.231 -0.209 RESID 68 (P): ----- -0.544 ----- -0.727 -0.080 ----- RESID 69 (N): -0.106 -0.624 ----- 1.427 -0.114 0.714 RESID 70 (T): -0.646 -0.103 ----- 1.459 1.227 -0.017 RESID 71 (K): -1.546 0.116 ----- -0.235 -0.486 -0.116 RESID 72 (I): -0.011 0.120 ----- 0.252 1.219 0.677 RESID 73 (M): -2.464 -0.121 ----- -0.046 -0.192 -0.316 RESID 74 (M): 3.398 0.343 ----- -0.199 0.677 0.244 RESID 75 (M): 0.546 0.032 ----- -0.063 1.356 0.625 RESID 76 (G): -0.907 ----- ----- 0.671 ----- -0.103 RESID 77 (T): -1.311 0.145 ----- 0.093 1.092 -0.032 RESID 78 (R): -2.121 -0.054 ----- 0.233 0.813 0.437 RESID 79 (E): 0.896 -0.139 ----- 0.693 1.010 -0.301 RESID 80 (E): 4.078 -0.148 ----- 0.519 1.360 -0.599 DATA CS_STAT_INFO N RMS: 2.881 ppm Count: 75 Average Difference: -0.172 +/- 2.895 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 86 Average Difference: 0.050 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 79 Average Difference: -0.350 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 72 Average Difference: -0.359 +/- 0.947 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 75 Average Difference: -0.157 +/- 0.556 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 123.448 2.566 RESID 2 (A): HA 4.033 4.033 4.592 -0.559 RESID 2 (A): CA 53.215 53.215 51.422 1.792 RESID 2 (A): CB 19.376 19.376 20.020 -0.644 RESID 2 (A): H 8.410 8.410 8.329 0.081 RESID 3 (L): N 123.255 123.255 122.707 0.548 RESID 3 (L): HA 4.646 4.646 4.686 -0.040 RESID 3 (L): CA 51.817 51.817 51.893 -0.076 RESID 3 (L): CB 43.557 43.557 43.020 0.537 RESID 3 (L): H 8.271 8.271 8.392 -0.121 RESID 4 (P): HA 4.606 4.606 4.794 -0.188 RESID 4 (P): CA 63.240 63.240 62.509 0.731 RESID 4 (P): CB 32.070 32.070 33.091 -1.021 RESID 5 (I): N 122.161 122.161 118.194 3.967 RESID 5 (I): HA 4.359 4.359 4.825 -0.466 RESID 5 (I): CA 60.833 60.833 60.471 0.362 RESID 5 (I): CB 43.943 43.943 42.782 1.161 RESID 5 (I): H 8.317 8.317 7.716 0.601 RESID 6 (I): N 125.649 125.649 125.793 -0.144 RESID 6 (I): HA 4.921 4.921 4.757 0.164 RESID 6 (I): CA 59.865 59.865 60.629 -0.764 RESID 6 (I): CB 40.264 40.264 40.285 -0.021 RESID 6 (I): H 8.408 8.408 8.409 -0.001 RESID 7 (V): N 125.741 125.741 126.141 -0.400 RESID 7 (V): HA 4.930 4.930 4.736 0.194 RESID 7 (V): CA 60.363 60.363 60.219 0.144 RESID 7 (V): CB 34.759 34.759 34.417 0.342 RESID 7 (V): H 9.155 9.155 9.165 -0.010 RESID 8 (K): N 128.098 128.098 128.433 -0.335 RESID 8 (K): HA 5.232 5.232 5.194 0.038 RESID 8 (K): CA 55.275 55.275 54.779 0.496 RESID 8 (K): CB 34.935 34.935 33.764 1.171 RESID 8 (K): H 9.174 9.174 8.742 0.432 RESID 9 (W): N 125.952 125.952 128.511 -2.559 RESID 9 (W): HA 5.185 5.185 4.872 0.313 RESID 9 (W): CA 57.734 57.734 56.748 0.986 RESID 9 (W): CB 31.561 31.561 30.874 0.687 RESID 9 (W): H 8.844 8.844 8.461 0.383 RESID 10 (G): N 117.044 117.044 116.147 0.897 RESID 10 (G): CA 47.101 47.101 45.191 1.910 RESID 10 (G): H 8.683 8.683 8.562 0.121 RESID 11 (G): N 109.364 109.364 110.173 -0.809 RESID 11 (G): CA 45.460 45.460 45.322 0.138 RESID 11 (G): H 8.600 8.600 8.259 0.341 RESID 12 (Q): N 119.388 119.388 118.982 0.406 RESID 12 (Q): HA 4.483 4.483 4.581 -0.098 RESID 12 (Q): CA 54.502 54.502 54.631 -0.129 RESID 12 (Q): CB 32.178 32.178 32.203 -0.025 RESID 12 (Q): H 7.865 7.865 7.827 0.038 RESID 13 (E): N 119.756 119.756 118.615 1.141 RESID 13 (E): HA 4.880 4.880 4.863 0.017 RESID 13 (E): CA 55.655 55.655 55.401 0.254 RESID 13 (E): CB 32.306 32.306 32.490 -0.184 RESID 13 (E): H 8.172 8.172 8.361 -0.189 RESID 14 (Y): N 122.812 122.812 121.910 0.902 RESID 14 (Y): HA 4.601 4.601 4.799 -0.198 RESID 14 (Y): CA 57.246 57.246 56.862 0.384 RESID 14 (Y): CB 40.544 40.544 41.362 -0.818 RESID 14 (Y): H 9.381 9.381 8.865 0.516 RESID 15 (S): N 118.339 118.339 118.742 -0.403 RESID 15 (S): HA 4.747 4.747 4.694 0.053 RESID 15 (S): CA 58.099 58.099 58.051 0.048 RESID 15 (S): CB 63.394 63.394 63.890 -0.496 RESID 15 (S): H 8.802 8.802 8.826 -0.024 RESID 16 (V): N 128.611 128.611 125.881 2.730 RESID 16 (V): HA 4.205 4.205 4.418 -0.213 RESID 16 (V): CA 62.344 62.344 62.332 0.012 RESID 16 (V): CB 32.528 32.528 32.962 -0.434 RESID 16 (V): H 9.005 9.005 8.726 0.279 RESID 17 (T): N 116.170 116.170 118.412 -2.242 RESID 17 (T): HA 4.533 4.533 4.702 -0.169 RESID 17 (T): CA 62.331 62.331 61.383 0.948 RESID 17 (T): CB 70.040 70.040 68.605 1.435 RESID 17 (T): H 8.746 8.746 8.676 0.070 RESID 18 (T): N 107.517 107.517 116.022 -8.505 RESID 18 (T): HA 4.173 4.173 4.153 0.020 RESID 18 (T): CA 61.772 61.772 62.792 -1.020 RESID 18 (T): CB 69.121 69.121 68.796 0.325 RESID 18 (T): H 6.812 6.812 8.158 -1.346 RESID 19 (L): N 123.019 123.019 123.095 -0.076 RESID 19 (L): HA 4.583 4.583 4.468 0.115 RESID 19 (L): CA 54.180 54.180 54.565 -0.385 RESID 19 (L): CB 42.711 42.711 42.708 0.003 RESID 19 (L): H 8.388 8.388 7.674 0.714 RESID 20 (S): N 117.870 117.870 115.432 2.438 RESID 20 (S): HA 4.863 4.863 4.939 -0.076 RESID 20 (S): CA 56.832 56.832 56.891 -0.059 RESID 20 (S): CB 67.845 67.845 66.570 1.275 RESID 20 (S): H 9.714 9.714 8.996 0.718 RESID 21 (E): N 116.130 116.130 122.415 -6.285 RESID 21 (E): HA 3.740 3.740 4.015 -0.275 RESID 21 (E): CA 59.134 59.134 59.596 -0.462 RESID 21 (E): CB 30.854 30.854 29.235 1.619 RESID 21 (E): H 8.491 8.491 8.793 -0.302 RESID 22 (D): N 115.741 115.741 117.845 -2.104 RESID 22 (D): HA 4.650 4.650 4.595 0.055 RESID 22 (D): CA 55.156 55.156 56.157 -1.000 RESID 22 (D): CB 42.579 42.579 41.081 1.498 RESID 22 (D): H 7.936 7.936 8.486 -0.550 RESID 23 (D): N 119.945 119.945 118.584 1.361 RESID 23 (D): HA 4.841 4.841 4.766 0.075 RESID 23 (D): CA 55.223 55.223 54.318 0.905 RESID 23 (D): CB 42.782 42.782 42.437 0.345 RESID 23 (D): H 7.313 7.313 8.038 -0.725 RESID 24 (T): N 107.918 107.918 108.514 -0.596 RESID 24 (T): HA 5.328 5.328 4.795 0.533 RESID 24 (T): CA 60.989 60.989 60.424 0.565 RESID 24 (T): CB 74.287 74.287 71.957 2.330 RESID 24 (T): H 9.630 9.630 7.800 1.830 RESID 25 (V): N 120.192 120.192 121.656 -1.464 RESID 25 (V): HA 3.334 3.334 3.766 -0.432 RESID 25 (V): CA 67.626 67.626 66.615 1.011 RESID 25 (V): CB 32.149 32.149 31.379 0.770 RESID 25 (V): H 8.260 8.260 8.782 -0.522 RESID 26 (L): N 119.941 119.941 118.776 1.165 RESID 26 (L): HA 3.872 3.872 3.997 -0.125 RESID 26 (L): CA 58.592 58.592 58.544 0.048 RESID 26 (L): CB 41.716 41.716 41.292 0.424 RESID 26 (L): H 8.523 8.523 7.261 1.262 RESID 27 (D): N 118.322 118.322 118.685 -0.363 RESID 27 (D): HA 4.273 4.273 4.439 -0.166 RESID 27 (D): CA 58.663 58.663 57.076 1.587 RESID 27 (D): CB 40.931 40.931 40.581 0.350 RESID 27 (D): H 7.581 7.581 8.341 -0.760 RESID 28 (L): N 122.021 122.021 120.569 1.452 RESID 28 (L): HA 4.083 4.083 4.145 -0.062 RESID 28 (L): CA 58.772 58.772 58.100 0.672 RESID 28 (L): CB 41.225 41.225 42.318 -1.093 RESID 28 (L): H 7.837 7.837 7.320 0.517 RESID 29 (K): N 119.086 119.086 119.528 -0.442 RESID 29 (K): HA 4.520 4.520 3.951 0.569 RESID 29 (K): CA 59.787 59.787 60.528 -0.741 RESID 29 (K): CB 34.297 34.297 32.132 2.165 RESID 29 (K): H 8.467 8.467 8.503 -0.036 RESID 30 (Q): N 119.268 119.268 117.894 1.374 RESID 30 (Q): HA 3.932 3.932 4.047 -0.115 RESID 30 (Q): CA 59.663 59.663 58.623 1.040 RESID 30 (Q): CB 27.806 27.806 28.009 -0.203 RESID 30 (Q): H 9.049 9.049 8.072 0.977 RESID 31 (F): N 121.690 121.690 120.277 1.413 RESID 31 (F): HA 4.218 4.218 4.306 -0.088 RESID 31 (F): CA 61.967 61.967 60.504 1.463 RESID 31 (F): CB 39.374 39.374 39.636 -0.262 RESID 31 (F): H 8.039 8.039 7.430 0.609 RESID 32 (L): N 118.232 118.232 118.119 0.113 RESID 32 (L): HA 3.637 3.637 3.953 -0.316 RESID 32 (L): CA 57.708 57.708 58.171 -0.463 RESID 32 (L): CB 41.270 41.270 41.292 -0.022 RESID 32 (L): H 8.776 8.776 8.436 0.340 RESID 33 (K): N 125.920 125.920 118.941 6.979 RESID 33 (K): HA 3.802 3.802 3.870 -0.068 RESID 33 (K): CA 60.116 60.116 59.108 1.008 RESID 33 (K): CB 31.701 31.701 31.431 0.270 RESID 33 (K): H 8.237 8.237 8.504 -0.267 RESID 34 (T): N 114.544 114.544 112.721 1.823 RESID 34 (T): HA 3.773 3.773 4.070 -0.297 RESID 34 (T): CA 65.749 65.749 63.909 1.840 RESID 34 (T): CB 68.620 68.620 68.740 -0.119 RESID 34 (T): H 7.281 7.281 7.092 0.189 RESID 35 (L): N 117.590 117.590 118.417 -0.827 RESID 35 (L): HA 4.018 4.018 4.091 -0.073 RESID 35 (L): CA 57.015 57.015 56.885 0.130 RESID 35 (L): CB 44.003 44.003 42.523 1.480 RESID 35 (L): H 6.752 6.752 7.425 -0.673 RESID 36 (T): N 104.865 104.865 109.333 -4.468 RESID 36 (T): HA 3.967 3.967 4.425 -0.458 RESID 36 (T): CA 62.756 62.756 62.127 0.629 RESID 36 (T): CB 72.343 72.343 71.049 1.294 RESID 36 (T): H 7.675 7.675 7.585 0.090 RESID 37 (G): N 109.795 109.795 109.467 0.328 RESID 37 (G): CA 45.559 45.559 44.612 0.947 RESID 37 (G): H 7.971 7.971 7.341 0.630 RESID 38 (V): N 122.557 122.557 119.269 3.288 RESID 38 (V): HA 3.638 3.638 4.011 -0.373 RESID 38 (V): CA 62.437 62.437 59.899 2.538 RESID 38 (V): CB 31.390 31.390 33.911 -2.521 RESID 38 (V): H 7.533 7.533 7.483 0.050 RESID 39 (L): N 127.828 127.828 122.977 4.851 RESID 39 (L): HA 3.994 3.994 4.434 -0.440 RESID 39 (L): CA 54.437 54.437 53.272 1.165 RESID 39 (L): CB 40.557 40.557 40.197 0.360 RESID 39 (L): H 8.634 8.634 8.286 0.348 RESID 40 (P): HA 3.839 3.839 4.575 -0.736 RESID 40 (P): CA 66.989 66.989 64.720 2.269 RESID 40 (P): CB 32.322 32.322 31.975 0.347 RESID 41 (E): N 114.752 114.752 117.965 -3.213 RESID 41 (E): HA 4.071 4.071 4.080 -0.009 RESID 41 (E): CA 58.938 58.938 58.613 0.325 RESID 41 (E): CB 28.824 28.824 29.451 -0.627 RESID 41 (E): H 9.746 9.746 8.643 1.103 RESID 42 (R): N 118.145 118.145 115.982 2.163 RESID 42 (R): HA 4.315 4.315 4.434 -0.119 RESID 42 (R): CA 55.448 55.448 56.867 -1.419 RESID 42 (R): CB 31.105 31.105 31.886 -0.781 RESID 42 (R): H 7.938 7.938 7.575 0.363 RESID 43 (Q): N 118.250 118.250 117.797 0.453 RESID 43 (Q): HA 4.251 4.251 4.706 -0.455 RESID 43 (Q): CA 56.537 56.537 54.874 1.663 RESID 43 (Q): CB 30.992 30.992 31.270 -0.278 RESID 43 (Q): H 7.034 7.034 7.852 -0.818 RESID 44 (K): N 122.693 122.693 120.631 2.062 RESID 44 (K): HA 4.464 4.464 4.710 -0.246 RESID 44 (K): CA 55.552 55.552 53.969 1.583 RESID 44 (K): CB 34.325 34.325 34.908 -0.583 RESID 44 (K): H 8.806 8.806 8.648 0.158 RESID 45 (L): N 124.806 124.806 124.113 0.693 RESID 45 (L): HA 4.943 4.943 4.295 0.648 RESID 45 (L): CA 53.542 53.542 55.411 -1.869 RESID 45 (L): CB 41.821 41.821 40.912 0.909 RESID 45 (L): H 8.704 8.704 8.717 -0.013 RESID 46 (L): N 124.709 124.709 125.768 -1.059 RESID 46 (L): HA 4.358 4.358 4.435 -0.077 RESID 46 (L): CA 55.759 55.759 57.182 -1.423 RESID 46 (L): CB 42.526 42.526 42.564 -0.038 RESID 46 (L): H 8.751 8.751 8.037 0.714 RESID 47 (G): N 109.276 109.276 107.739 1.537 RESID 47 (G): CA 45.560 45.560 44.915 0.645 RESID 47 (G): H 8.300 8.300 8.426 -0.126 RESID 48 (L): N 119.707 119.707 116.582 3.125 RESID 48 (L): HA 4.590 4.590 4.236 0.354 RESID 48 (L): CA 53.945 53.945 56.259 -2.314 RESID 48 (L): CB 41.414 41.414 42.197 -0.783 RESID 48 (L): H 7.581 7.581 7.379 0.202 RESID 49 (K): N 124.527 124.527 117.633 6.894 RESID 49 (K): HA 4.852 4.852 4.558 0.294 RESID 49 (K): CA 55.663 55.663 54.694 0.969 RESID 49 (K): CB 37.581 37.581 34.742 2.838 RESID 49 (K): H 8.606 8.606 7.233 1.373 RESID 50 (V): N 119.184 119.184 121.209 -2.025 RESID 50 (V): HA 4.113 4.113 4.310 -0.197 RESID 50 (V): CA 61.865 61.865 61.034 0.831 RESID 50 (V): CB 34.734 34.734 35.248 -0.514 RESID 50 (V): H 8.799 8.799 8.399 0.400 RESID 51 (K): N 127.069 127.069 126.650 0.419 RESID 51 (K): HA 3.824 3.824 3.957 -0.133 RESID 51 (K): CA 57.407 57.407 57.050 0.358 RESID 51 (K): CB 30.655 30.655 30.763 -0.108 RESID 51 (K): H 9.451 9.451 9.153 0.298 RESID 52 (G): N 102.671 102.671 103.633 -0.962 RESID 52 (G): CA 45.810 45.810 45.110 0.700 RESID 52 (G): H 8.512 8.512 8.189 0.323 RESID 53 (K): N 121.307 121.307 121.845 -0.538 RESID 53 (K): HA 4.829 4.829 4.649 0.180 RESID 53 (K): CA 53.616 53.616 53.015 0.601 RESID 53 (K): CB 33.940 33.940 32.613 1.327 RESID 53 (K): H 7.781 7.781 7.826 -0.045 RESID 54 (P): HA 4.376 4.376 4.301 0.075 RESID 54 (P): CA 63.817 63.817 64.076 -0.259 RESID 54 (P): CB 32.151 32.151 31.887 0.264 RESID 55 (A): N 125.654 125.654 120.016 5.638 RESID 55 (A): HA 4.138 4.138 3.957 0.181 RESID 55 (A): CA 52.664 52.664 52.742 -0.078 RESID 55 (A): CB 20.044 20.044 17.731 2.313 RESID 55 (A): H 8.114 8.114 7.980 0.134 RESID 56 (E): N 122.313 122.313 118.501 3.812 RESID 56 (E): HA 4.215 4.215 4.023 0.192 RESID 56 (E): CA 56.089 56.089 59.274 -3.185 RESID 56 (E): CB 31.086 31.086 30.092 0.994 RESID 56 (E): H 8.179 8.179 8.686 -0.507 RESID 57 (N): N 115.140 115.140 109.851 5.289 RESID 57 (N): HA 4.229 4.229 4.708 -0.479 RESID 57 (N): CA 55.199 55.199 53.913 1.286 RESID 57 (N): CB 39.227 39.227 38.462 0.765 RESID 57 (N): H 8.504 8.504 7.981 0.523 RESID 58 (D): N 112.832 112.832 119.889 -7.057 RESID 58 (D): HA 4.488 4.488 4.517 -0.029 RESID 58 (D): CA 53.608 53.608 55.120 -1.512 RESID 58 (D): CB 40.304 40.304 40.501 -0.196 RESID 58 (D): H 8.198 8.198 8.507 -0.309 RESID 59 (V): N 122.073 122.073 119.736 2.337 RESID 59 (V): HA 3.593 3.593 4.010 -0.417 RESID 59 (V): CA 63.840 63.840 62.090 1.750 RESID 59 (V): CB 32.322 32.322 32.390 -0.068 RESID 59 (V): H 7.353 7.353 7.598 -0.245 RESID 60 (K): N 125.064 125.064 124.309 0.755 RESID 60 (K): HA 4.447 4.447 4.556 -0.109 RESID 60 (K): CA 56.185 56.185 55.431 0.754 RESID 60 (K): CB 33.105 33.105 33.724 -0.619 RESID 60 (K): H 8.339 8.339 8.241 0.098 RESID 61 (L): N 121.612 121.612 121.907 -0.295 RESID 61 (L): HA 3.776 3.776 3.989 -0.213 RESID 61 (L): CA 57.987 57.987 58.406 -0.419 RESID 61 (L): CB 40.832 40.832 41.731 -0.899 RESID 61 (L): H 9.423 9.423 8.859 0.564 RESID 62 (G): N 104.008 104.008 102.739 1.269 RESID 62 (G): CA 46.772 46.772 45.449 1.323 RESID 62 (G): H 9.107 9.107 8.284 0.823 RESID 63 (A): N 122.025 122.025 123.319 -1.294 RESID 63 (A): HA 4.273 4.273 4.400 -0.127 RESID 63 (A): CA 53.421 53.421 53.739 -0.318 RESID 63 (A): CB 18.816 18.816 18.822 -0.006 RESID 63 (A): H 7.755 7.755 7.553 0.202 RESID 64 (L): N 115.454 115.454 116.210 -0.756 RESID 64 (L): HA 4.068 4.068 4.233 -0.165 RESID 64 (L): CA 55.567 55.567 55.661 -0.094 RESID 64 (L): CB 42.136 42.136 42.334 -0.198 RESID 64 (L): H 7.214 7.214 7.571 -0.357 RESID 65 (K): N 114.830 114.830 113.741 1.089 RESID 65 (K): HA 3.838 3.838 3.891 -0.053 RESID 65 (K): CA 56.737 56.737 56.672 0.065 RESID 65 (K): CB 29.307 29.307 29.141 0.166 RESID 65 (K): H 7.642 7.642 7.564 0.078 RESID 66 (L): N 119.305 119.305 120.618 -1.313 RESID 66 (L): HA 4.163 4.163 4.303 -0.140 RESID 66 (L): CA 54.847 54.847 54.406 0.441 RESID 66 (L): CB 42.712 42.712 42.817 -0.105 RESID 66 (L): H 8.516 8.516 7.675 0.841 RESID 67 (K): N 121.480 121.480 122.705 -1.225 RESID 67 (K): HA 4.497 4.497 4.409 0.088 RESID 67 (K): CA 54.152 54.152 55.247 -1.095 RESID 67 (K): CB 31.999 31.999 32.156 -0.157 RESID 67 (K): H 7.955 7.955 8.162 -0.207 RESID 68 (P): HA 4.169 4.169 4.707 -0.538 RESID 68 (P): CA 64.389 64.389 65.141 -0.752 RESID 68 (P): CB 32.214 32.214 32.414 -0.200 RESID 69 (N): N 115.414 115.414 116.548 -1.134 RESID 69 (N): HA 3.962 3.962 4.622 -0.660 RESID 69 (N): CA 55.021 55.021 53.642 1.379 RESID 69 (N): CB 37.047 37.047 38.098 -1.051 RESID 69 (N): H 8.966 8.966 8.145 0.821 RESID 70 (T): N 115.426 115.426 117.333 -1.907 RESID 70 (T): HA 3.949 3.949 4.102 -0.153 RESID 70 (T): CA 65.247 65.247 64.365 0.882 RESID 70 (T): CB 70.132 70.132 69.229 0.903 RESID 70 (T): H 7.712 7.712 7.684 0.028 RESID 71 (K): N 124.603 124.603 125.482 -0.879 RESID 71 (K): HA 5.179 5.179 4.943 0.236 RESID 71 (K): CA 55.340 55.340 55.554 -0.214 RESID 71 (K): CB 33.729 33.729 33.841 -0.112 RESID 71 (K): H 8.284 8.284 8.200 0.084 RESID 72 (I): N 123.505 123.505 123.572 -0.067 RESID 72 (I): HA 4.511 4.511 4.375 0.136 RESID 72 (I): CA 59.636 59.636 59.214 0.422 RESID 72 (I): CB 40.827 40.827 39.405 1.422 RESID 72 (I): H 9.142 9.142 8.453 0.689 RESID 73 (M): N 123.090 123.090 125.696 -2.606 RESID 73 (M): HA 5.122 5.122 4.950 0.172 RESID 73 (M): CA 54.949 54.949 55.274 -0.325 RESID 73 (M): CB 35.143 35.143 35.139 0.004 RESID 73 (M): H 8.556 8.556 8.892 -0.336 RESID 74 (M): N 124.481 124.481 120.777 3.704 RESID 74 (M): HA 5.288 5.288 4.843 0.445 RESID 74 (M): CA 54.862 54.862 55.037 -0.175 RESID 74 (M): CB 36.294 36.294 36.189 0.105 RESID 74 (M): H 8.924 8.924 8.707 0.217 RESID 75 (M): N 123.963 123.963 122.812 1.151 RESID 75 (M): HA 5.093 5.093 5.034 0.059 RESID 75 (M): CA 54.265 54.265 54.474 -0.209 RESID 75 (M): CB 35.566 35.566 35.127 0.439 RESID 75 (M): H 9.112 9.112 8.321 0.791 RESID 76 (G): N 109.773 109.773 110.865 -1.092 RESID 76 (G): CA 45.901 45.901 45.274 0.627 RESID 76 (G): H 8.711 8.711 8.711 -0.000 RESID 77 (T): N 113.345 113.345 115.389 -2.044 RESID 77 (T): HA 4.787 4.787 4.674 0.113 RESID 77 (T): CA 60.728 60.728 59.610 1.118 RESID 77 (T): CB 71.481 71.481 69.951 1.530 RESID 77 (T): H 8.280 8.280 8.255 0.025 RESID 78 (R): N 122.844 122.844 127.175 -4.331 RESID 78 (R): HA 4.148 4.148 4.533 -0.385 RESID 78 (R): CA 56.881 56.881 54.908 1.973 RESID 78 (R): CB 31.607 31.607 31.168 0.439 RESID 78 (R): H 8.852 8.852 8.484 0.368 RESID 79 (E): N 122.181 122.181 121.314 0.867 RESID 79 (E): HA 4.206 4.206 4.139 0.067 RESID 79 (E): CA 57.007 57.007 56.420 0.587 RESID 79 (E): CB 30.764 30.764 30.232 0.532 RESID 79 (E): H 8.300 8.300 8.467 -0.167 RESID 80 (E): N 126.965 126.965 121.479 5.486 RESID 80 (E): HA 4.049 4.049 4.380 -0.331 RESID 80 (E): CA 58.328 58.328 55.983 2.345 RESID 80 (E): CB 31.287 31.287 29.875 1.412 RESID 80 (E): H 8.015 8.015 8.630 -0.615 N HA C CA CB H RESID 3 (L): 0.548 -0.040 ----- -0.076 0.537 -0.121 RESID 4 (P): ----- -0.188 ----- 0.731 -1.021 ----- RESID 5 (I): 3.967 -0.466 ----- 0.362 1.161 0.601 RESID 6 (I): -0.144 0.164 ----- -0.764 -0.021 -0.001 RESID 7 (V): -0.400 0.194 ----- 0.144 0.342 -0.010 RESID 8 (K): -0.335 0.038 ----- 0.496 1.171 0.432 RESID 9 (W): -2.559 0.313 ----- 0.986 0.687 0.383 RESID 10 (G): 0.897 ----- ----- 1.910 ----- 0.121 RESID 11 (G): -0.809 ----- ----- 0.138 ----- 0.341 RESID 12 (Q): 0.406 -0.098 ----- -0.129 -0.025 0.038 RESID 13 (E): 1.141 0.017 ----- 0.254 -0.184 -0.189 RESID 14 (Y): 0.902 -0.198 ----- 0.384 -0.818 0.516 RESID 15 (S): -0.403 0.053 ----- 0.048 -0.496 -0.024 RESID 16 (V): 2.730 -0.213 ----- 0.012 -0.434 0.279 RESID 17 (T): -2.242 -0.169 ----- 0.948 1.435 0.070 RESID 18 (T): -8.505 0.020 ----- -1.020 0.325 -1.346 RESID 19 (L): -0.076 0.115 ----- -0.385 0.003 0.714 RESID 20 (S): 2.438 -0.076 ----- -0.059 1.275 0.718 RESID 21 (E): -6.285 -0.275 ----- -0.462 1.619 -0.302 RESID 22 (D): -2.104 0.055 ----- -1.000 1.498 -0.550 RESID 23 (D): 1.361 0.075 ----- 0.905 0.345 -0.725 RESID 24 (T): -0.596 0.533 ----- 0.565 2.330 1.830 RESID 25 (V): -1.464 -0.432 ----- 1.011 0.770 -0.522 RESID 26 (L): 1.165 -0.125 ----- 0.048 0.424 1.262 RESID 27 (D): -0.363 -0.166 ----- 1.587 0.350 -0.760 RESID 28 (L): 1.452 -0.062 ----- 0.672 -1.093 0.517 RESID 29 (K): -0.442 0.569 ----- -0.741 2.165 -0.036 RESID 30 (Q): 1.374 -0.115 ----- 1.040 -0.203 0.977 RESID 31 (F): 1.413 -0.088 ----- 1.463 -0.262 0.609 RESID 32 (L): 0.113 -0.316 ----- -0.463 -0.022 0.340 RESID 33 (K): 6.979 -0.068 ----- 1.008 0.270 -0.267 RESID 34 (T): 1.823 -0.297 ----- 1.840 -0.119 0.189 RESID 35 (L): -0.827 -0.073 ----- 0.130 1.480 -0.673 RESID 36 (T): -4.468 -0.458 ----- 0.629 1.294 0.090 RESID 37 (G): 0.328 ----- ----- 0.947 ----- 0.630 RESID 38 (V): 3.288 -0.373 ----- 2.538 -2.521 0.050 RESID 39 (L): 4.851 -0.440 ----- 1.165 0.360 0.348 RESID 40 (P): ----- -0.736 ----- 2.269 0.347 ----- RESID 41 (E): -3.213 -0.009 ----- 0.325 -0.627 1.103 RESID 42 (R): 2.163 -0.119 ----- -1.419 -0.781 0.363 RESID 43 (Q): 0.453 -0.455 ----- 1.663 -0.278 -0.818 RESID 44 (K): 2.062 -0.246 ----- 1.583 -0.583 0.158 RESID 45 (L): 0.693 0.648 ----- -1.869 0.909 -0.013 RESID 46 (L): -1.059 -0.077 ----- -1.423 -0.038 0.714 RESID 47 (G): 1.537 ----- ----- 0.645 ----- -0.126 RESID 48 (L): 3.125 0.354 ----- -2.314 -0.783 0.202 RESID 49 (K): 6.894 0.294 ----- 0.969 2.838 1.373 RESID 50 (V): -2.025 -0.197 ----- 0.831 -0.514 0.400 RESID 51 (K): 0.419 -0.133 ----- 0.358 -0.108 0.298 RESID 52 (G): -0.962 ----- ----- 0.700 ----- 0.323 RESID 53 (K): -0.538 0.180 ----- 0.601 1.327 -0.045 RESID 54 (P): ----- 0.075 ----- -0.259 0.264 ----- RESID 55 (A): 5.638 0.181 ----- -0.078 2.313 0.134 RESID 56 (E): 3.812 0.192 ----- -3.185 0.994 -0.507 RESID 57 (N): 5.289 -0.479 ----- 1.286 0.765 0.523 RESID 58 (D): -7.057 -0.029 ----- -1.512 -0.196 -0.309 RESID 59 (V): 2.337 -0.417 ----- 1.750 -0.068 -0.245 RESID 60 (K): 0.755 -0.109 ----- 0.754 -0.619 0.098 RESID 61 (L): -0.295 -0.213 ----- -0.419 -0.899 0.564 RESID 62 (G): 1.269 ----- ----- 1.323 ----- 0.823 RESID 63 (A): -1.294 -0.127 ----- -0.318 -0.006 0.202 RESID 64 (L): -0.756 -0.165 ----- -0.094 -0.198 -0.357 RESID 65 (K): 1.089 -0.053 ----- 0.065 0.166 0.078 RESID 66 (L): -1.313 -0.140 ----- 0.441 -0.105 0.841 RESID 67 (K): -1.225 0.088 ----- -1.095 -0.157 -0.207 RESID 68 (P): ----- -0.538 ----- -0.752 -0.200 ----- RESID 69 (N): -1.134 -0.660 ----- 1.379 -1.051 0.821 RESID 70 (T): -1.907 -0.153 ----- 0.882 0.903 0.028 RESID 71 (K): -0.879 0.236 ----- -0.214 -0.112 0.084 RESID 72 (I): -0.067 0.136 ----- 0.422 1.422 0.689 RESID 73 (M): -2.606 0.172 ----- -0.325 0.004 -0.336 RESID 74 (M): 3.704 0.445 ----- -0.175 0.105 0.217 RESID 75 (M): 1.151 0.059 ----- -0.209 0.439 0.791 RESID 76 (G): -1.092 ----- ----- 0.627 ----- -0.000 RESID 77 (T): -2.044 0.113 ----- 1.118 1.530 0.025 RESID 78 (R): -4.331 -0.385 ----- 1.973 0.439 0.368 RESID 79 (E): 0.867 0.067 ----- 0.587 0.532 -0.167 RESID 80 (E): 5.486 -0.331 ----- 2.345 1.412 -0.615 DATA CS_STAT_INFO N RMS: 2.815 ppm Count: 75 Average Difference: -0.302 +/- 2.818 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 86 Average Difference: 0.065 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 79 Average Difference: -0.353 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 0.973 ppm Count: 72 Average Difference: -0.297 +/- 0.933 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 75 Average Difference: -0.174 +/- 0.536 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 123.380 2.634 RESID 2 (A): HA 4.033 4.033 4.581 -0.548 RESID 2 (A): CA 53.215 53.215 51.468 1.747 RESID 2 (A): CB 19.376 19.376 19.867 -0.491 RESID 2 (A): H 8.410 8.410 8.325 0.085 RESID 3 (L): N 123.255 123.255 123.963 -0.708 RESID 3 (L): HA 4.646 4.646 4.617 0.029 RESID 3 (L): CA 51.817 51.817 52.230 -0.413 RESID 3 (L): CB 43.557 43.557 43.288 0.269 RESID 3 (L): H 8.271 8.271 8.503 -0.232 RESID 4 (P): HA 4.606 4.606 4.536 0.070 RESID 4 (P): CA 63.240 63.240 62.413 0.827 RESID 4 (P): CB 32.070 32.070 32.704 -0.634 RESID 5 (I): N 122.161 122.161 118.053 4.108 RESID 5 (I): HA 4.359 4.359 4.855 -0.496 RESID 5 (I): CA 60.833 60.833 60.465 0.368 RESID 5 (I): CB 43.943 43.943 42.751 1.192 RESID 5 (I): H 8.317 8.317 7.696 0.621 RESID 6 (I): N 125.649 125.649 126.198 -0.549 RESID 6 (I): HA 4.921 4.921 4.759 0.162 RESID 6 (I): CA 59.865 59.865 60.860 -0.995 RESID 6 (I): CB 40.264 40.264 40.409 -0.145 RESID 6 (I): H 8.408 8.408 8.530 -0.122 RESID 7 (V): N 125.741 125.741 126.995 -1.254 RESID 7 (V): HA 4.930 4.930 4.739 0.191 RESID 7 (V): CA 60.363 60.363 59.537 0.826 RESID 7 (V): CB 34.759 34.759 34.984 -0.225 RESID 7 (V): H 9.155 9.155 9.138 0.017 RESID 8 (K): N 128.098 128.098 128.748 -0.650 RESID 8 (K): HA 5.232 5.232 5.206 0.026 RESID 8 (K): CA 55.275 55.275 54.755 0.520 RESID 8 (K): CB 34.935 34.935 33.756 1.179 RESID 8 (K): H 9.174 9.174 8.849 0.325 RESID 9 (W): N 125.952 125.952 128.451 -2.499 RESID 9 (W): HA 5.185 5.185 4.898 0.287 RESID 9 (W): CA 57.734 57.734 56.840 0.894 RESID 9 (W): CB 31.561 31.561 31.134 0.427 RESID 9 (W): H 8.844 8.844 8.410 0.434 RESID 10 (G): N 117.044 117.044 116.393 0.651 RESID 10 (G): CA 47.101 47.101 44.925 2.176 RESID 10 (G): H 8.683 8.683 8.479 0.204 RESID 11 (G): N 109.364 109.364 109.269 0.095 RESID 11 (G): CA 45.460 45.460 45.431 0.029 RESID 11 (G): H 8.600 8.600 8.132 0.468 RESID 12 (Q): N 119.388 119.388 118.885 0.503 RESID 12 (Q): HA 4.483 4.483 4.642 -0.159 RESID 12 (Q): CA 54.502 54.502 54.549 -0.047 RESID 12 (Q): CB 32.178 32.178 32.078 0.100 RESID 12 (Q): H 7.865 7.865 7.875 -0.010 RESID 13 (E): N 119.756 119.756 118.588 1.168 RESID 13 (E): HA 4.880 4.880 4.837 0.043 RESID 13 (E): CA 55.655 55.655 55.319 0.336 RESID 13 (E): CB 32.306 32.306 32.553 -0.247 RESID 13 (E): H 8.172 8.172 8.377 -0.205 RESID 14 (Y): N 122.812 122.812 121.625 1.187 RESID 14 (Y): HA 4.601 4.601 4.768 -0.167 RESID 14 (Y): CA 57.246 57.246 56.776 0.470 RESID 14 (Y): CB 40.544 40.544 41.086 -0.542 RESID 14 (Y): H 9.381 9.381 8.824 0.557 RESID 15 (S): N 118.339 118.339 119.317 -0.978 RESID 15 (S): HA 4.747 4.747 4.598 0.149 RESID 15 (S): CA 58.099 58.099 58.094 0.005 RESID 15 (S): CB 63.394 63.394 63.730 -0.336 RESID 15 (S): H 8.802 8.802 8.662 0.140 RESID 16 (V): N 128.611 128.611 124.461 4.150 RESID 16 (V): HA 4.205 4.205 4.349 -0.144 RESID 16 (V): CA 62.344 62.344 62.556 -0.212 RESID 16 (V): CB 32.528 32.528 33.239 -0.711 RESID 16 (V): H 9.005 9.005 8.834 0.171 RESID 17 (T): N 116.170 116.170 116.218 -0.048 RESID 17 (T): HA 4.533 4.533 4.673 -0.140 RESID 17 (T): CA 62.331 62.331 62.044 0.287 RESID 17 (T): CB 70.040 70.040 68.905 1.135 RESID 17 (T): H 8.746 8.746 8.602 0.144 RESID 18 (T): N 107.517 107.517 115.970 -8.453 RESID 18 (T): HA 4.173 4.173 4.148 0.025 RESID 18 (T): CA 61.772 61.772 62.385 -0.613 RESID 18 (T): CB 69.121 69.121 68.929 0.192 RESID 18 (T): H 6.812 6.812 8.058 -1.246 RESID 19 (L): N 123.019 123.019 123.490 -0.471 RESID 19 (L): HA 4.583 4.583 4.412 0.171 RESID 19 (L): CA 54.180 54.180 54.488 -0.308 RESID 19 (L): CB 42.711 42.711 43.294 -0.583 RESID 19 (L): H 8.388 8.388 7.690 0.698 RESID 20 (S): N 117.870 117.870 115.000 2.870 RESID 20 (S): HA 4.863 4.863 4.927 -0.064 RESID 20 (S): CA 56.832 56.832 56.809 0.023 RESID 20 (S): CB 67.845 67.845 66.371 1.474 RESID 20 (S): H 9.714 9.714 8.930 0.784 RESID 21 (E): N 116.130 116.130 121.667 -5.537 RESID 21 (E): HA 3.740 3.740 3.960 -0.220 RESID 21 (E): CA 59.134 59.134 59.916 -0.782 RESID 21 (E): CB 30.854 30.854 29.274 1.580 RESID 21 (E): H 8.491 8.491 8.796 -0.305 RESID 22 (D): N 115.741 115.741 118.251 -2.510 RESID 22 (D): HA 4.650 4.650 4.511 0.139 RESID 22 (D): CA 55.156 55.156 55.878 -0.722 RESID 22 (D): CB 42.579 42.579 40.863 1.716 RESID 22 (D): H 7.936 7.936 8.499 -0.563 RESID 23 (D): N 119.945 119.945 118.600 1.345 RESID 23 (D): HA 4.841 4.841 4.762 0.079 RESID 23 (D): CA 55.223 55.223 54.146 1.077 RESID 23 (D): CB 42.782 42.782 42.544 0.238 RESID 23 (D): H 7.313 7.313 7.982 -0.669 RESID 24 (T): N 107.918 107.918 109.712 -1.794 RESID 24 (T): HA 5.328 5.328 4.782 0.546 RESID 24 (T): CA 60.989 60.989 60.310 0.679 RESID 24 (T): CB 74.287 74.287 72.393 1.894 RESID 24 (T): H 9.630 9.630 7.793 1.837 RESID 25 (V): N 120.192 120.192 121.194 -1.002 RESID 25 (V): HA 3.334 3.334 3.763 -0.429 RESID 25 (V): CA 67.626 67.626 66.957 0.669 RESID 25 (V): CB 32.149 32.149 31.308 0.841 RESID 25 (V): H 8.260 8.260 8.661 -0.401 RESID 26 (L): N 119.941 119.941 118.131 1.810 RESID 26 (L): HA 3.872 3.872 4.041 -0.169 RESID 26 (L): CA 58.592 58.592 58.227 0.365 RESID 26 (L): CB 41.716 41.716 41.169 0.547 RESID 26 (L): H 8.523 8.523 7.302 1.221 RESID 27 (D): N 118.322 118.322 118.943 -0.621 RESID 27 (D): HA 4.273 4.273 4.414 -0.141 RESID 27 (D): CA 58.663 58.663 56.904 1.759 RESID 27 (D): CB 40.931 40.931 40.466 0.465 RESID 27 (D): H 7.581 7.581 8.365 -0.784 RESID 28 (L): N 122.021 122.021 120.396 1.625 RESID 28 (L): HA 4.083 4.083 4.166 -0.083 RESID 28 (L): CA 58.772 58.772 58.089 0.683 RESID 28 (L): CB 41.225 41.225 42.299 -1.074 RESID 28 (L): H 7.837 7.837 7.284 0.553 RESID 29 (K): N 119.086 119.086 119.946 -0.860 RESID 29 (K): HA 4.520 4.520 3.931 0.589 RESID 29 (K): CA 59.787 59.787 60.360 -0.573 RESID 29 (K): CB 34.297 34.297 32.118 2.179 RESID 29 (K): H 8.467 8.467 8.598 -0.131 RESID 30 (Q): N 119.268 119.268 118.100 1.168 RESID 30 (Q): HA 3.932 3.932 4.000 -0.068 RESID 30 (Q): CA 59.663 59.663 58.879 0.784 RESID 30 (Q): CB 27.806 27.806 27.928 -0.122 RESID 30 (Q): H 9.049 9.049 8.117 0.932 RESID 31 (F): N 121.690 121.690 120.371 1.319 RESID 31 (F): HA 4.218 4.218 4.285 -0.067 RESID 31 (F): CA 61.967 61.967 60.703 1.264 RESID 31 (F): CB 39.374 39.374 39.384 -0.010 RESID 31 (F): H 8.039 8.039 7.454 0.585 RESID 32 (L): N 118.232 118.232 118.027 0.205 RESID 32 (L): HA 3.637 3.637 3.858 -0.221 RESID 32 (L): CA 57.708 57.708 58.157 -0.449 RESID 32 (L): CB 41.270 41.270 41.261 0.009 RESID 32 (L): H 8.776 8.776 8.396 0.380 RESID 33 (K): N 125.920 125.920 118.282 7.638 RESID 33 (K): HA 3.802 3.802 3.858 -0.056 RESID 33 (K): CA 60.116 60.116 59.076 1.040 RESID 33 (K): CB 31.701 31.701 31.510 0.191 RESID 33 (K): H 8.237 8.237 8.411 -0.174 RESID 34 (T): N 114.544 114.544 112.239 2.305 RESID 34 (T): HA 3.773 3.773 4.097 -0.324 RESID 34 (T): CA 65.749 65.749 63.719 2.030 RESID 34 (T): CB 68.620 68.620 68.587 0.033 RESID 34 (T): H 7.281 7.281 7.094 0.187 RESID 35 (L): N 117.590 117.590 120.156 -2.566 RESID 35 (L): HA 4.018 4.018 4.102 -0.084 RESID 35 (L): CA 57.015 57.015 57.112 -0.097 RESID 35 (L): CB 44.003 44.003 42.521 1.482 RESID 35 (L): H 6.752 6.752 7.620 -0.868 RESID 36 (T): N 104.865 104.865 109.254 -4.389 RESID 36 (T): HA 3.967 3.967 4.278 -0.311 RESID 36 (T): CA 62.756 62.756 62.065 0.691 RESID 36 (T): CB 72.343 72.343 69.903 2.440 RESID 36 (T): H 7.675 7.675 7.551 0.124 RESID 37 (G): N 109.795 109.795 108.836 0.959 RESID 37 (G): CA 45.559 45.559 44.521 1.038 RESID 37 (G): H 7.971 7.971 7.306 0.665 RESID 38 (V): N 122.557 122.557 118.920 3.637 RESID 38 (V): HA 3.638 3.638 3.998 -0.360 RESID 38 (V): CA 62.437 62.437 60.364 2.073 RESID 38 (V): CB 31.390 31.390 33.507 -2.116 RESID 38 (V): H 7.533 7.533 7.232 0.301 RESID 39 (L): N 127.828 127.828 123.184 4.644 RESID 39 (L): HA 3.994 3.994 4.416 -0.422 RESID 39 (L): CA 54.437 54.437 53.342 1.095 RESID 39 (L): CB 40.557 40.557 40.172 0.384 RESID 39 (L): H 8.634 8.634 8.268 0.366 RESID 40 (P): HA 3.839 3.839 4.716 -0.877 RESID 40 (P): CA 66.989 66.989 64.731 2.258 RESID 40 (P): CB 32.322 32.322 31.970 0.352 RESID 41 (E): N 114.752 114.752 117.880 -3.128 RESID 41 (E): HA 4.071 4.071 4.082 -0.011 RESID 41 (E): CA 58.938 58.938 58.672 0.266 RESID 41 (E): CB 28.824 28.824 29.437 -0.613 RESID 41 (E): H 9.746 9.746 8.627 1.119 RESID 42 (R): N 118.145 118.145 115.729 2.416 RESID 42 (R): HA 4.315 4.315 4.454 -0.139 RESID 42 (R): CA 55.448 55.448 56.767 -1.319 RESID 42 (R): CB 31.105 31.105 31.797 -0.692 RESID 42 (R): H 7.938 7.938 7.553 0.385 RESID 43 (Q): N 118.250 118.250 118.623 -0.373 RESID 43 (Q): HA 4.251 4.251 4.767 -0.516 RESID 43 (Q): CA 56.537 56.537 54.645 1.892 RESID 43 (Q): CB 30.992 30.992 30.724 0.268 RESID 43 (Q): H 7.034 7.034 7.802 -0.768 RESID 44 (K): N 122.693 122.693 119.404 3.289 RESID 44 (K): HA 4.464 4.464 4.715 -0.251 RESID 44 (K): CA 55.552 55.552 54.798 0.754 RESID 44 (K): CB 34.325 34.325 34.759 -0.434 RESID 44 (K): H 8.806 8.806 8.939 -0.133 RESID 45 (L): N 124.806 124.806 123.823 0.983 RESID 45 (L): HA 4.943 4.943 4.276 0.667 RESID 45 (L): CA 53.542 53.542 55.334 -1.792 RESID 45 (L): CB 41.821 41.821 40.817 1.004 RESID 45 (L): H 8.704 8.704 8.578 0.126 RESID 46 (L): N 124.709 124.709 126.892 -2.183 RESID 46 (L): HA 4.358 4.358 4.346 0.012 RESID 46 (L): CA 55.759 55.759 57.483 -1.724 RESID 46 (L): CB 42.526 42.526 42.415 0.111 RESID 46 (L): H 8.751 8.751 7.888 0.863 RESID 47 (G): N 109.276 109.276 107.180 2.096 RESID 47 (G): CA 45.560 45.560 44.838 0.722 RESID 47 (G): H 8.300 8.300 8.382 -0.082 RESID 48 (L): N 119.707 119.707 117.277 2.430 RESID 48 (L): HA 4.590 4.590 4.188 0.402 RESID 48 (L): CA 53.945 53.945 56.504 -2.558 RESID 48 (L): CB 41.414 41.414 42.122 -0.708 RESID 48 (L): H 7.581 7.581 7.398 0.183 RESID 49 (K): N 124.527 124.527 117.759 6.768 RESID 49 (K): HA 4.852 4.852 4.540 0.312 RESID 49 (K): CA 55.663 55.663 54.939 0.724 RESID 49 (K): CB 37.581 37.581 34.212 3.369 RESID 49 (K): H 8.606 8.606 7.292 1.314 RESID 50 (V): N 119.184 119.184 121.391 -2.207 RESID 50 (V): HA 4.113 4.113 4.311 -0.198 RESID 50 (V): CA 61.865 61.865 61.040 0.825 RESID 50 (V): CB 34.734 34.734 35.218 -0.484 RESID 50 (V): H 8.799 8.799 8.656 0.143 RESID 51 (K): N 127.069 127.069 125.844 1.225 RESID 51 (K): HA 3.824 3.824 3.951 -0.127 RESID 51 (K): CA 57.407 57.407 57.254 0.153 RESID 51 (K): CB 30.655 30.655 30.279 0.376 RESID 51 (K): H 9.451 9.451 9.065 0.386 RESID 52 (G): N 102.671 102.671 101.891 0.780 RESID 52 (G): CA 45.810 45.810 44.864 0.946 RESID 52 (G): H 8.512 8.512 8.312 0.200 RESID 53 (K): N 121.307 121.307 122.038 -0.731 RESID 53 (K): HA 4.829 4.829 4.661 0.168 RESID 53 (K): CA 53.616 53.616 52.973 0.643 RESID 53 (K): CB 33.940 33.940 32.633 1.307 RESID 53 (K): H 7.781 7.781 7.826 -0.045 RESID 54 (P): HA 4.376 4.376 4.296 0.080 RESID 54 (P): CA 63.817 63.817 64.210 -0.393 RESID 54 (P): CB 32.151 32.151 31.908 0.243 RESID 55 (A): N 125.654 125.654 119.763 5.891 RESID 55 (A): HA 4.138 4.138 3.967 0.171 RESID 55 (A): CA 52.664 52.664 52.882 -0.218 RESID 55 (A): CB 20.044 20.044 17.796 2.248 RESID 55 (A): H 8.114 8.114 7.998 0.116 RESID 56 (E): N 122.313 122.313 118.070 4.243 RESID 56 (E): HA 4.215 4.215 4.035 0.180 RESID 56 (E): CA 56.089 56.089 59.209 -3.120 RESID 56 (E): CB 31.086 31.086 30.151 0.935 RESID 56 (E): H 8.179 8.179 8.607 -0.428 RESID 57 (N): N 115.140 115.140 109.115 6.025 RESID 57 (N): HA 4.229 4.229 4.705 -0.476 RESID 57 (N): CA 55.199 55.199 53.867 1.332 RESID 57 (N): CB 39.227 39.227 39.026 0.201 RESID 57 (N): H 8.504 8.504 7.935 0.569 RESID 58 (D): N 112.832 112.832 120.974 -8.142 RESID 58 (D): HA 4.488 4.488 4.597 -0.109 RESID 58 (D): CA 53.608 53.608 55.289 -1.681 RESID 58 (D): CB 40.304 40.304 40.742 -0.438 RESID 58 (D): H 8.198 8.198 8.654 -0.456 RESID 59 (V): N 122.073 122.073 119.135 2.938 RESID 59 (V): HA 3.593 3.593 4.105 -0.512 RESID 59 (V): CA 63.840 63.840 61.398 2.442 RESID 59 (V): CB 32.322 32.322 33.014 -0.692 RESID 59 (V): H 7.353 7.353 7.475 -0.122 RESID 60 (K): N 125.064 125.064 123.665 1.399 RESID 60 (K): HA 4.447 4.447 4.492 -0.045 RESID 60 (K): CA 56.185 56.185 55.628 0.557 RESID 60 (K): CB 33.105 33.105 33.581 -0.476 RESID 60 (K): H 8.339 8.339 8.370 -0.031 RESID 61 (L): N 121.612 121.612 122.761 -1.149 RESID 61 (L): HA 3.776 3.776 3.997 -0.221 RESID 61 (L): CA 57.987 57.987 57.892 0.095 RESID 61 (L): CB 40.832 40.832 41.722 -0.890 RESID 61 (L): H 9.423 9.423 8.893 0.530 RESID 62 (G): N 104.008 104.008 103.500 0.508 RESID 62 (G): CA 46.772 46.772 45.697 1.075 RESID 62 (G): H 9.107 9.107 7.899 1.208 RESID 63 (A): N 122.025 122.025 122.641 -0.616 RESID 63 (A): HA 4.273 4.273 4.396 -0.123 RESID 63 (A): CA 53.421 53.421 53.347 0.074 RESID 63 (A): CB 18.816 18.816 19.050 -0.234 RESID 63 (A): H 7.755 7.755 7.757 -0.002 RESID 64 (L): N 115.454 115.454 114.797 0.657 RESID 64 (L): HA 4.068 4.068 4.233 -0.165 RESID 64 (L): CA 55.567 55.567 54.798 0.769 RESID 64 (L): CB 42.136 42.136 42.141 -0.005 RESID 64 (L): H 7.214 7.214 7.288 -0.074 RESID 65 (K): N 114.830 114.830 114.773 0.057 RESID 65 (K): HA 3.838 3.838 3.859 -0.021 RESID 65 (K): CA 56.737 56.737 56.826 -0.089 RESID 65 (K): CB 29.307 29.307 29.307 0.000 RESID 65 (K): H 7.642 7.642 7.737 -0.095 RESID 66 (L): N 119.305 119.305 118.627 0.678 RESID 66 (L): HA 4.163 4.163 4.346 -0.183 RESID 66 (L): CA 54.847 54.847 54.301 0.546 RESID 66 (L): CB 42.712 42.712 43.484 -0.772 RESID 66 (L): H 8.516 8.516 7.744 0.772 RESID 67 (K): N 121.480 121.480 123.188 -1.708 RESID 67 (K): HA 4.497 4.497 4.411 0.086 RESID 67 (K): CA 54.152 54.152 55.471 -1.319 RESID 67 (K): CB 31.999 31.999 32.145 -0.146 RESID 67 (K): H 7.955 7.955 8.145 -0.190 RESID 68 (P): HA 4.169 4.169 4.725 -0.556 RESID 68 (P): CA 64.389 64.389 65.052 -0.663 RESID 68 (P): CB 32.214 32.214 32.403 -0.189 RESID 69 (N): N 115.414 115.414 116.482 -1.068 RESID 69 (N): HA 3.962 3.962 4.618 -0.656 RESID 69 (N): CA 55.021 55.021 53.566 1.455 RESID 69 (N): CB 37.047 37.047 38.077 -1.030 RESID 69 (N): H 8.966 8.966 8.155 0.811 RESID 70 (T): N 115.426 115.426 117.343 -1.917 RESID 70 (T): HA 3.949 3.949 4.101 -0.152 RESID 70 (T): CA 65.247 65.247 64.576 0.671 RESID 70 (T): CB 70.132 70.132 69.336 0.796 RESID 70 (T): H 7.712 7.712 7.670 0.042 RESID 71 (K): N 124.603 124.603 125.229 -0.626 RESID 71 (K): HA 5.179 5.179 5.006 0.173 RESID 71 (K): CA 55.340 55.340 55.418 -0.078 RESID 71 (K): CB 33.729 33.729 34.010 -0.281 RESID 71 (K): H 8.284 8.284 8.206 0.078 RESID 72 (I): N 123.505 123.505 123.635 -0.130 RESID 72 (I): HA 4.511 4.511 4.393 0.118 RESID 72 (I): CA 59.636 59.636 59.197 0.440 RESID 72 (I): CB 40.827 40.827 39.638 1.189 RESID 72 (I): H 9.142 9.142 8.505 0.637 RESID 73 (M): N 123.090 123.090 125.361 -2.271 RESID 73 (M): HA 5.122 5.122 5.142 -0.020 RESID 73 (M): CA 54.949 54.949 55.091 -0.142 RESID 73 (M): CB 35.143 35.143 35.196 -0.053 RESID 73 (M): H 8.556 8.556 8.863 -0.307 RESID 74 (M): N 124.481 124.481 121.276 3.205 RESID 74 (M): HA 5.288 5.288 4.841 0.447 RESID 74 (M): CA 54.862 54.862 55.000 -0.138 RESID 74 (M): CB 36.294 36.294 35.633 0.661 RESID 74 (M): H 8.924 8.924 8.766 0.158 RESID 75 (M): N 123.963 123.963 123.609 0.354 RESID 75 (M): HA 5.093 5.093 5.039 0.054 RESID 75 (M): CA 54.265 54.265 54.307 -0.042 RESID 75 (M): CB 35.566 35.566 34.035 1.531 RESID 75 (M): H 9.112 9.112 8.292 0.820 RESID 76 (G): N 109.773 109.773 110.717 -0.944 RESID 76 (G): CA 45.901 45.901 45.212 0.689 RESID 76 (G): H 8.711 8.711 8.786 -0.075 RESID 77 (T): N 113.345 113.345 114.559 -1.214 RESID 77 (T): HA 4.787 4.787 4.636 0.151 RESID 77 (T): CA 60.728 60.728 60.600 0.128 RESID 77 (T): CB 71.481 71.481 70.432 1.049 RESID 77 (T): H 8.280 8.280 8.307 -0.027 RESID 78 (R): N 122.844 122.844 125.006 -2.162 RESID 78 (R): HA 4.148 4.148 4.203 -0.055 RESID 78 (R): CA 56.881 56.881 56.647 0.234 RESID 78 (R): CB 31.607 31.607 30.808 0.799 RESID 78 (R): H 8.852 8.852 8.414 0.438 RESID 79 (E): N 122.181 122.181 122.031 0.150 RESID 79 (E): HA 4.206 4.206 4.325 -0.119 RESID 79 (E): CA 57.007 57.007 56.706 0.301 RESID 79 (E): CB 30.764 30.764 29.843 0.921 RESID 79 (E): H 8.300 8.300 8.543 -0.243 RESID 80 (E): N 126.965 126.965 123.367 3.598 RESID 80 (E): HA 4.049 4.049 4.023 0.026 RESID 80 (E): CA 58.328 58.328 56.751 1.577 RESID 80 (E): CB 31.287 31.287 29.367 1.920 RESID 80 (E): H 8.015 8.015 8.775 -0.760 N HA C CA CB H RESID 3 (L): -0.708 0.029 ----- -0.413 0.269 -0.232 RESID 4 (P): ----- 0.070 ----- 0.827 -0.634 ----- RESID 5 (I): 4.108 -0.496 ----- 0.368 1.192 0.621 RESID 6 (I): -0.549 0.162 ----- -0.995 -0.145 -0.122 RESID 7 (V): -1.254 0.191 ----- 0.826 -0.225 0.017 RESID 8 (K): -0.650 0.026 ----- 0.520 1.179 0.325 RESID 9 (W): -2.499 0.287 ----- 0.894 0.427 0.434 RESID 10 (G): 0.651 ----- ----- 2.176 ----- 0.204 RESID 11 (G): 0.095 ----- ----- 0.029 ----- 0.468 RESID 12 (Q): 0.503 -0.159 ----- -0.047 0.100 -0.010 RESID 13 (E): 1.168 0.043 ----- 0.336 -0.247 -0.205 RESID 14 (Y): 1.187 -0.167 ----- 0.470 -0.542 0.557 RESID 15 (S): -0.978 0.149 ----- 0.005 -0.336 0.140 RESID 16 (V): 4.150 -0.144 ----- -0.212 -0.711 0.171 RESID 17 (T): -0.048 -0.140 ----- 0.287 1.135 0.144 RESID 18 (T): -8.453 0.025 ----- -0.613 0.192 -1.246 RESID 19 (L): -0.471 0.171 ----- -0.308 -0.583 0.698 RESID 20 (S): 2.870 -0.064 ----- 0.023 1.474 0.784 RESID 21 (E): -5.537 -0.220 ----- -0.782 1.580 -0.305 RESID 22 (D): -2.510 0.139 ----- -0.722 1.716 -0.563 RESID 23 (D): 1.345 0.079 ----- 1.077 0.238 -0.669 RESID 24 (T): -1.794 0.546 ----- 0.679 1.894 1.837 RESID 25 (V): -1.002 -0.429 ----- 0.669 0.841 -0.401 RESID 26 (L): 1.810 -0.169 ----- 0.365 0.547 1.221 RESID 27 (D): -0.621 -0.141 ----- 1.759 0.465 -0.784 RESID 28 (L): 1.625 -0.083 ----- 0.683 -1.074 0.553 RESID 29 (K): -0.860 0.589 ----- -0.573 2.179 -0.131 RESID 30 (Q): 1.168 -0.068 ----- 0.784 -0.122 0.932 RESID 31 (F): 1.319 -0.067 ----- 1.264 -0.010 0.585 RESID 32 (L): 0.205 -0.221 ----- -0.449 0.009 0.380 RESID 33 (K): 7.638 -0.056 ----- 1.040 0.191 -0.174 RESID 34 (T): 2.305 -0.324 ----- 2.030 0.033 0.187 RESID 35 (L): -2.566 -0.084 ----- -0.097 1.482 -0.868 RESID 36 (T): -4.389 -0.311 ----- 0.691 2.440 0.124 RESID 37 (G): 0.959 ----- ----- 1.038 ----- 0.665 RESID 38 (V): 3.637 -0.360 ----- 2.073 -2.116 0.301 RESID 39 (L): 4.644 -0.422 ----- 1.095 0.384 0.366 RESID 40 (P): ----- -0.877 ----- 2.258 0.352 ----- RESID 41 (E): -3.128 -0.011 ----- 0.266 -0.613 1.119 RESID 42 (R): 2.416 -0.139 ----- -1.319 -0.692 0.385 RESID 43 (Q): -0.373 -0.516 ----- 1.892 0.268 -0.768 RESID 44 (K): 3.289 -0.251 ----- 0.754 -0.434 -0.133 RESID 45 (L): 0.983 0.667 ----- -1.792 1.004 0.126 RESID 46 (L): -2.183 0.012 ----- -1.724 0.111 0.863 RESID 47 (G): 2.096 ----- ----- 0.722 ----- -0.082 RESID 48 (L): 2.430 0.402 ----- -2.558 -0.708 0.183 RESID 49 (K): 6.768 0.312 ----- 0.724 3.369 1.314 RESID 50 (V): -2.207 -0.198 ----- 0.825 -0.484 0.143 RESID 51 (K): 1.225 -0.127 ----- 0.153 0.376 0.386 RESID 52 (G): 0.780 ----- ----- 0.946 ----- 0.200 RESID 53 (K): -0.731 0.168 ----- 0.643 1.307 -0.045 RESID 54 (P): ----- 0.080 ----- -0.393 0.243 ----- RESID 55 (A): 5.891 0.171 ----- -0.218 2.248 0.116 RESID 56 (E): 4.243 0.180 ----- -3.120 0.935 -0.428 RESID 57 (N): 6.025 -0.476 ----- 1.332 0.201 0.569 RESID 58 (D): -8.142 -0.109 ----- -1.681 -0.438 -0.456 RESID 59 (V): 2.938 -0.512 ----- 2.442 -0.692 -0.122 RESID 60 (K): 1.399 -0.045 ----- 0.557 -0.476 -0.031 RESID 61 (L): -1.149 -0.221 ----- 0.095 -0.890 0.530 RESID 62 (G): 0.508 ----- ----- 1.075 ----- 1.208 RESID 63 (A): -0.616 -0.123 ----- 0.074 -0.234 -0.002 RESID 64 (L): 0.657 -0.165 ----- 0.769 -0.005 -0.074 RESID 65 (K): 0.057 -0.021 ----- -0.089 0.000 -0.095 RESID 66 (L): 0.678 -0.183 ----- 0.546 -0.772 0.772 RESID 67 (K): -1.708 0.086 ----- -1.319 -0.146 -0.190 RESID 68 (P): ----- -0.556 ----- -0.663 -0.189 ----- RESID 69 (N): -1.068 -0.656 ----- 1.455 -1.030 0.811 RESID 70 (T): -1.917 -0.152 ----- 0.671 0.796 0.042 RESID 71 (K): -0.626 0.173 ----- -0.078 -0.281 0.078 RESID 72 (I): -0.130 0.118 ----- 0.440 1.189 0.637 RESID 73 (M): -2.271 -0.020 ----- -0.142 -0.053 -0.307 RESID 74 (M): 3.205 0.447 ----- -0.138 0.661 0.158 RESID 75 (M): 0.354 0.054 ----- -0.042 1.531 0.820 RESID 76 (G): -0.944 ----- ----- 0.689 ----- -0.075 RESID 77 (T): -1.214 0.151 ----- 0.128 1.049 -0.027 RESID 78 (R): -2.162 -0.055 ----- 0.234 0.799 0.438 RESID 79 (E): 0.150 -0.119 ----- 0.301 0.921 -0.243 RESID 80 (E): 3.598 0.026 ----- 1.577 1.920 -0.760 DATA CS_STAT_INFO N RMS: 2.878 ppm Count: 75 Average Difference: -0.377 +/- 2.872 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 86 Average Difference: 0.047 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 79 Average Difference: -0.314 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.017 ppm Count: 72 Average Difference: -0.332 +/- 0.968 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 75 Average Difference: -0.175 +/- 0.546 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 123.456 2.558 RESID 2 (A): HA 4.033 4.033 4.571 -0.538 RESID 2 (A): CA 53.215 53.215 51.511 1.704 RESID 2 (A): CB 19.376 19.376 19.885 -0.509 RESID 2 (A): H 8.410 8.410 8.302 0.108 RESID 3 (L): N 123.255 123.255 123.936 -0.681 RESID 3 (L): HA 4.646 4.646 4.625 0.021 RESID 3 (L): CA 51.817 51.817 52.114 -0.297 RESID 3 (L): CB 43.557 43.557 43.296 0.261 RESID 3 (L): H 8.271 8.271 8.493 -0.222 RESID 4 (P): HA 4.606 4.606 4.662 -0.056 RESID 4 (P): CA 63.240 63.240 62.342 0.898 RESID 4 (P): CB 32.070 32.070 32.820 -0.750 RESID 5 (I): N 122.161 122.161 118.184 3.977 RESID 5 (I): HA 4.359 4.359 4.840 -0.481 RESID 5 (I): CA 60.833 60.833 60.497 0.336 RESID 5 (I): CB 43.943 43.943 42.776 1.167 RESID 5 (I): H 8.317 8.317 7.717 0.600 RESID 6 (I): N 125.649 125.649 125.815 -0.166 RESID 6 (I): HA 4.921 4.921 4.761 0.160 RESID 6 (I): CA 59.865 59.865 60.631 -0.766 RESID 6 (I): CB 40.264 40.264 40.261 0.003 RESID 6 (I): H 8.408 8.408 8.496 -0.088 RESID 7 (V): N 125.741 125.741 126.126 -0.385 RESID 7 (V): HA 4.930 4.930 4.732 0.198 RESID 7 (V): CA 60.363 60.363 60.200 0.163 RESID 7 (V): CB 34.759 34.759 34.425 0.334 RESID 7 (V): H 9.155 9.155 9.152 0.003 RESID 8 (K): N 128.098 128.098 128.441 -0.343 RESID 8 (K): HA 5.232 5.232 5.167 0.065 RESID 8 (K): CA 55.275 55.275 54.827 0.448 RESID 8 (K): CB 34.935 34.935 33.664 1.271 RESID 8 (K): H 9.174 9.174 8.724 0.450 RESID 9 (W): N 125.952 125.952 128.615 -2.663 RESID 9 (W): HA 5.185 5.185 4.886 0.299 RESID 9 (W): CA 57.734 57.734 56.776 0.958 RESID 9 (W): CB 31.561 31.561 30.816 0.745 RESID 9 (W): H 8.844 8.844 8.483 0.361 RESID 10 (G): N 117.044 117.044 116.344 0.700 RESID 10 (G): CA 47.101 47.101 44.892 2.209 RESID 10 (G): H 8.683 8.683 8.477 0.206 RESID 11 (G): N 109.364 109.364 109.189 0.175 RESID 11 (G): CA 45.460 45.460 45.493 -0.033 RESID 11 (G): H 8.600 8.600 8.169 0.431 RESID 12 (Q): N 119.388 119.388 118.887 0.501 RESID 12 (Q): HA 4.483 4.483 4.642 -0.159 RESID 12 (Q): CA 54.502 54.502 54.411 0.090 RESID 12 (Q): CB 32.178 32.178 31.916 0.262 RESID 12 (Q): H 7.865 7.865 7.849 0.016 RESID 13 (E): N 119.756 119.756 118.561 1.195 RESID 13 (E): HA 4.880 4.880 4.832 0.048 RESID 13 (E): CA 55.655 55.655 55.329 0.326 RESID 13 (E): CB 32.306 32.306 32.626 -0.320 RESID 13 (E): H 8.172 8.172 8.354 -0.182 RESID 14 (Y): N 122.812 122.812 121.590 1.222 RESID 14 (Y): HA 4.601 4.601 4.816 -0.215 RESID 14 (Y): CA 57.246 57.246 56.897 0.349 RESID 14 (Y): CB 40.544 40.544 41.469 -0.925 RESID 14 (Y): H 9.381 9.381 8.789 0.592 RESID 15 (S): N 118.339 118.339 119.732 -1.393 RESID 15 (S): HA 4.747 4.747 4.690 0.057 RESID 15 (S): CA 58.099 58.099 58.189 -0.090 RESID 15 (S): CB 63.394 63.394 63.902 -0.508 RESID 15 (S): H 8.802 8.802 8.699 0.103 RESID 16 (V): N 128.611 128.611 125.812 2.799 RESID 16 (V): HA 4.205 4.205 4.357 -0.152 RESID 16 (V): CA 62.344 62.344 61.860 0.484 RESID 16 (V): CB 32.528 32.528 32.713 -0.185 RESID 16 (V): H 9.005 9.005 8.913 0.092 RESID 17 (T): N 116.170 116.170 117.920 -1.750 RESID 17 (T): HA 4.533 4.533 4.705 -0.172 RESID 17 (T): CA 62.331 62.331 61.819 0.512 RESID 17 (T): CB 70.040 70.040 68.939 1.101 RESID 17 (T): H 8.746 8.746 8.736 0.010 RESID 18 (T): N 107.517 107.517 116.291 -8.774 RESID 18 (T): HA 4.173 4.173 4.153 0.020 RESID 18 (T): CA 61.772 61.772 62.480 -0.708 RESID 18 (T): CB 69.121 69.121 69.008 0.113 RESID 18 (T): H 6.812 6.812 8.230 -1.418 RESID 19 (L): N 123.019 123.019 123.055 -0.036 RESID 19 (L): HA 4.583 4.583 4.347 0.236 RESID 19 (L): CA 54.180 54.180 54.534 -0.354 RESID 19 (L): CB 42.711 42.711 42.833 -0.122 RESID 19 (L): H 8.388 8.388 7.810 0.578 RESID 20 (S): N 117.870 117.870 115.616 2.254 RESID 20 (S): HA 4.863 4.863 4.935 -0.072 RESID 20 (S): CA 56.832 56.832 56.730 0.102 RESID 20 (S): CB 67.845 67.845 66.559 1.286 RESID 20 (S): H 9.714 9.714 8.820 0.894 RESID 21 (E): N 116.130 116.130 121.832 -5.702 RESID 21 (E): HA 3.740 3.740 3.991 -0.251 RESID 21 (E): CA 59.134 59.134 59.569 -0.435 RESID 21 (E): CB 30.854 30.854 29.271 1.583 RESID 21 (E): H 8.491 8.491 8.863 -0.372 RESID 22 (D): N 115.741 115.741 117.420 -1.679 RESID 22 (D): HA 4.650 4.650 4.557 0.093 RESID 22 (D): CA 55.156 55.156 55.397 -0.241 RESID 22 (D): CB 42.579 42.579 40.783 1.796 RESID 22 (D): H 7.936 7.936 8.514 -0.578 RESID 23 (D): N 119.945 119.945 118.067 1.878 RESID 23 (D): HA 4.841 4.841 4.863 -0.022 RESID 23 (D): CA 55.223 55.223 53.871 1.352 RESID 23 (D): CB 42.782 42.782 42.470 0.312 RESID 23 (D): H 7.313 7.313 8.097 -0.784 RESID 24 (T): N 107.918 107.918 109.446 -1.528 RESID 24 (T): HA 5.328 5.328 4.778 0.550 RESID 24 (T): CA 60.989 60.989 60.140 0.849 RESID 24 (T): CB 74.287 74.287 72.028 2.260 RESID 24 (T): H 9.630 9.630 7.830 1.800 RESID 25 (V): N 120.192 120.192 121.676 -1.484 RESID 25 (V): HA 3.334 3.334 3.726 -0.392 RESID 25 (V): CA 67.626 67.626 67.025 0.601 RESID 25 (V): CB 32.149 32.149 31.187 0.962 RESID 25 (V): H 8.260 8.260 8.767 -0.507 RESID 26 (L): N 119.941 119.941 118.200 1.741 RESID 26 (L): HA 3.872 3.872 4.030 -0.158 RESID 26 (L): CA 58.592 58.592 58.316 0.276 RESID 26 (L): CB 41.716 41.716 41.225 0.491 RESID 26 (L): H 8.523 8.523 7.273 1.250 RESID 27 (D): N 118.322 118.322 118.353 -0.031 RESID 27 (D): HA 4.273 4.273 4.442 -0.169 RESID 27 (D): CA 58.663 58.663 57.149 1.514 RESID 27 (D): CB 40.931 40.931 40.741 0.190 RESID 27 (D): H 7.581 7.581 8.348 -0.767 RESID 28 (L): N 122.021 122.021 119.806 2.215 RESID 28 (L): HA 4.083 4.083 4.217 -0.134 RESID 28 (L): CA 58.772 58.772 57.748 1.024 RESID 28 (L): CB 41.225 41.225 42.391 -1.166 RESID 28 (L): H 7.837 7.837 7.440 0.397 RESID 29 (K): N 119.086 119.086 119.594 -0.508 RESID 29 (K): HA 4.520 4.520 3.952 0.568 RESID 29 (K): CA 59.787 59.787 60.568 -0.781 RESID 29 (K): CB 34.297 34.297 32.133 2.164 RESID 29 (K): H 8.467 8.467 8.534 -0.067 RESID 30 (Q): N 119.268 119.268 118.786 0.482 RESID 30 (Q): HA 3.932 3.932 4.039 -0.107 RESID 30 (Q): CA 59.663 59.663 58.574 1.089 RESID 30 (Q): CB 27.806 27.806 28.042 -0.236 RESID 30 (Q): H 9.049 9.049 8.058 0.991 RESID 31 (F): N 121.690 121.690 120.238 1.452 RESID 31 (F): HA 4.218 4.218 4.312 -0.094 RESID 31 (F): CA 61.967 61.967 60.407 1.560 RESID 31 (F): CB 39.374 39.374 39.617 -0.243 RESID 31 (F): H 8.039 8.039 7.432 0.607 RESID 32 (L): N 118.232 118.232 118.101 0.131 RESID 32 (L): HA 3.637 3.637 3.873 -0.236 RESID 32 (L): CA 57.708 57.708 58.122 -0.414 RESID 32 (L): CB 41.270 41.270 41.272 -0.002 RESID 32 (L): H 8.776 8.776 8.440 0.336 RESID 33 (K): N 125.920 125.920 118.244 7.676 RESID 33 (K): HA 3.802 3.802 3.862 -0.060 RESID 33 (K): CA 60.116 60.116 59.066 1.050 RESID 33 (K): CB 31.701 31.701 31.464 0.237 RESID 33 (K): H 8.237 8.237 8.441 -0.204 RESID 34 (T): N 114.544 114.544 112.339 2.205 RESID 34 (T): HA 3.773 3.773 4.103 -0.330 RESID 34 (T): CA 65.749 65.749 63.709 2.040 RESID 34 (T): CB 68.620 68.620 68.606 0.015 RESID 34 (T): H 7.281 7.281 7.091 0.190 RESID 35 (L): N 117.590 117.590 120.354 -2.764 RESID 35 (L): HA 4.018 4.018 4.125 -0.107 RESID 35 (L): CA 57.015 57.015 57.099 -0.084 RESID 35 (L): CB 44.003 44.003 42.531 1.472 RESID 35 (L): H 6.752 6.752 7.626 -0.874 RESID 36 (T): N 104.865 104.865 109.197 -4.332 RESID 36 (T): HA 3.967 3.967 4.300 -0.333 RESID 36 (T): CA 62.756 62.756 61.891 0.865 RESID 36 (T): CB 72.343 72.343 69.834 2.509 RESID 36 (T): H 7.675 7.675 7.619 0.056 RESID 37 (G): N 109.795 109.795 109.142 0.653 RESID 37 (G): CA 45.559 45.559 44.570 0.989 RESID 37 (G): H 7.971 7.971 7.343 0.628 RESID 38 (V): N 122.557 122.557 118.870 3.687 RESID 38 (V): HA 3.638 3.638 3.991 -0.353 RESID 38 (V): CA 62.437 62.437 60.345 2.092 RESID 38 (V): CB 31.390 31.390 33.448 -2.058 RESID 38 (V): H 7.533 7.533 7.446 0.087 RESID 39 (L): N 127.828 127.828 122.938 4.890 RESID 39 (L): HA 3.994 3.994 4.400 -0.406 RESID 39 (L): CA 54.437 54.437 53.267 1.170 RESID 39 (L): CB 40.557 40.557 40.094 0.462 RESID 39 (L): H 8.634 8.634 8.312 0.322 RESID 40 (P): HA 3.839 3.839 4.617 -0.778 RESID 40 (P): CA 66.989 66.989 64.653 2.336 RESID 40 (P): CB 32.322 32.322 31.882 0.440 RESID 41 (E): N 114.752 114.752 118.102 -3.350 RESID 41 (E): HA 4.071 4.071 4.105 -0.034 RESID 41 (E): CA 58.938 58.938 58.543 0.395 RESID 41 (E): CB 28.824 28.824 29.237 -0.413 RESID 41 (E): H 9.746 9.746 8.612 1.134 RESID 42 (R): N 118.145 118.145 115.890 2.255 RESID 42 (R): HA 4.315 4.315 4.459 -0.144 RESID 42 (R): CA 55.448 55.448 56.852 -1.404 RESID 42 (R): CB 31.105 31.105 31.768 -0.663 RESID 42 (R): H 7.938 7.938 7.580 0.358 RESID 43 (Q): N 118.250 118.250 118.463 -0.213 RESID 43 (Q): HA 4.251 4.251 4.778 -0.527 RESID 43 (Q): CA 56.537 56.537 54.733 1.804 RESID 43 (Q): CB 30.992 30.992 30.917 0.075 RESID 43 (Q): H 7.034 7.034 7.794 -0.760 RESID 44 (K): N 122.693 122.693 119.660 3.033 RESID 44 (K): HA 4.464 4.464 4.739 -0.275 RESID 44 (K): CA 55.552 55.552 54.542 1.010 RESID 44 (K): CB 34.325 34.325 34.902 -0.577 RESID 44 (K): H 8.806 8.806 8.967 -0.161 RESID 45 (L): N 124.806 124.806 124.209 0.597 RESID 45 (L): HA 4.943 4.943 4.249 0.694 RESID 45 (L): CA 53.542 53.542 55.126 -1.584 RESID 45 (L): CB 41.821 41.821 40.972 0.849 RESID 45 (L): H 8.704 8.704 8.732 -0.028 RESID 46 (L): N 124.709 124.709 125.622 -0.913 RESID 46 (L): HA 4.358 4.358 4.406 -0.048 RESID 46 (L): CA 55.759 55.759 56.825 -1.066 RESID 46 (L): CB 42.526 42.526 41.760 0.766 RESID 46 (L): H 8.751 8.751 7.915 0.836 RESID 47 (G): N 109.276 109.276 107.655 1.621 RESID 47 (G): CA 45.560 45.560 44.803 0.757 RESID 47 (G): H 8.300 8.300 8.390 -0.090 RESID 48 (L): N 119.707 119.707 117.412 2.295 RESID 48 (L): HA 4.590 4.590 4.270 0.320 RESID 48 (L): CA 53.945 53.945 56.118 -2.173 RESID 48 (L): CB 41.414 41.414 41.661 -0.247 RESID 48 (L): H 7.581 7.581 7.468 0.113 RESID 49 (K): N 124.527 124.527 117.106 7.421 RESID 49 (K): HA 4.852 4.852 4.769 0.083 RESID 49 (K): CA 55.663 55.663 54.492 1.171 RESID 49 (K): CB 37.581 37.581 35.059 2.522 RESID 49 (K): H 8.606 8.606 7.134 1.472 RESID 50 (V): N 119.184 119.184 120.940 -1.756 RESID 50 (V): HA 4.113 4.113 4.325 -0.212 RESID 50 (V): CA 61.865 61.865 61.054 0.811 RESID 50 (V): CB 34.734 34.734 35.147 -0.413 RESID 50 (V): H 8.799 8.799 8.386 0.413 RESID 51 (K): N 127.069 127.069 126.787 0.282 RESID 51 (K): HA 3.824 3.824 3.954 -0.130 RESID 51 (K): CA 57.407 57.407 57.068 0.339 RESID 51 (K): CB 30.655 30.655 30.815 -0.160 RESID 51 (K): H 9.451 9.451 9.159 0.292 RESID 52 (G): N 102.671 102.671 103.570 -0.899 RESID 52 (G): CA 45.810 45.810 45.100 0.710 RESID 52 (G): H 8.512 8.512 8.176 0.336 RESID 53 (K): N 121.307 121.307 121.860 -0.553 RESID 53 (K): HA 4.829 4.829 4.647 0.182 RESID 53 (K): CA 53.616 53.616 53.027 0.589 RESID 53 (K): CB 33.940 33.940 32.600 1.339 RESID 53 (K): H 7.781 7.781 7.868 -0.087 RESID 54 (P): HA 4.376 4.376 4.305 0.071 RESID 54 (P): CA 63.817 63.817 64.058 -0.241 RESID 54 (P): CB 32.151 32.151 31.881 0.270 RESID 55 (A): N 125.654 125.654 120.086 5.568 RESID 55 (A): HA 4.138 4.138 3.958 0.180 RESID 55 (A): CA 52.664 52.664 52.781 -0.117 RESID 55 (A): CB 20.044 20.044 17.723 2.321 RESID 55 (A): H 8.114 8.114 7.988 0.126 RESID 56 (E): N 122.313 122.313 118.510 3.803 RESID 56 (E): HA 4.215 4.215 4.024 0.191 RESID 56 (E): CA 56.089 56.089 59.270 -3.181 RESID 56 (E): CB 31.086 31.086 30.087 0.999 RESID 56 (E): H 8.179 8.179 8.691 -0.512 RESID 57 (N): N 115.140 115.140 110.001 5.139 RESID 57 (N): HA 4.229 4.229 4.692 -0.463 RESID 57 (N): CA 55.199 55.199 53.868 1.331 RESID 57 (N): CB 39.227 39.227 38.449 0.778 RESID 57 (N): H 8.504 8.504 7.958 0.546 RESID 58 (D): N 112.832 112.832 119.853 -7.021 RESID 58 (D): HA 4.488 4.488 4.487 0.001 RESID 58 (D): CA 53.608 53.608 54.746 -1.138 RESID 58 (D): CB 40.304 40.304 40.841 -0.537 RESID 58 (D): H 8.198 8.198 8.406 -0.208 RESID 59 (V): N 122.073 122.073 120.066 2.007 RESID 59 (V): HA 3.593 3.593 4.010 -0.417 RESID 59 (V): CA 63.840 63.840 62.264 1.577 RESID 59 (V): CB 32.322 32.322 32.479 -0.157 RESID 59 (V): H 7.353 7.353 7.594 -0.241 RESID 60 (K): N 125.064 125.064 123.739 1.325 RESID 60 (K): HA 4.447 4.447 4.660 -0.213 RESID 60 (K): CA 56.185 56.185 55.292 0.893 RESID 60 (K): CB 33.105 33.105 33.875 -0.770 RESID 60 (K): H 8.339 8.339 8.243 0.096 RESID 61 (L): N 121.612 121.612 122.195 -0.583 RESID 61 (L): HA 3.776 3.776 3.998 -0.222 RESID 61 (L): CA 57.987 57.987 58.102 -0.115 RESID 61 (L): CB 40.832 40.832 41.773 -0.941 RESID 61 (L): H 9.423 9.423 8.788 0.635 RESID 62 (G): N 104.008 104.008 103.131 0.877 RESID 62 (G): CA 46.772 46.772 45.721 1.051 RESID 62 (G): H 9.107 9.107 8.264 0.843 RESID 63 (A): N 122.025 122.025 123.913 -1.888 RESID 63 (A): HA 4.273 4.273 4.274 -0.001 RESID 63 (A): CA 53.421 53.421 54.102 -0.681 RESID 63 (A): CB 18.816 18.816 18.541 0.275 RESID 63 (A): H 7.755 7.755 7.694 0.061 RESID 64 (L): N 115.454 115.454 115.799 -0.345 RESID 64 (L): HA 4.068 4.068 4.129 -0.061 RESID 64 (L): CA 55.567 55.567 55.771 -0.204 RESID 64 (L): CB 42.136 42.136 42.266 -0.130 RESID 64 (L): H 7.214 7.214 7.561 -0.347 RESID 65 (K): N 114.830 114.830 113.573 1.257 RESID 65 (K): HA 3.838 3.838 3.867 -0.029 RESID 65 (K): CA 56.737 56.737 56.652 0.085 RESID 65 (K): CB 29.307 29.307 29.186 0.121 RESID 65 (K): H 7.642 7.642 7.629 0.013 RESID 66 (L): N 119.305 119.305 120.187 -0.882 RESID 66 (L): HA 4.163 4.163 4.334 -0.171 RESID 66 (L): CA 54.847 54.847 54.506 0.341 RESID 66 (L): CB 42.712 42.712 42.968 -0.256 RESID 66 (L): H 8.516 8.516 7.645 0.871 RESID 67 (K): N 121.480 121.480 122.385 -0.905 RESID 67 (K): HA 4.497 4.497 4.402 0.095 RESID 67 (K): CA 54.152 54.152 55.567 -1.415 RESID 67 (K): CB 31.999 31.999 32.362 -0.363 RESID 67 (K): H 7.955 7.955 8.142 -0.187 RESID 68 (P): HA 4.169 4.169 4.695 -0.526 RESID 68 (P): CA 64.389 64.389 65.190 -0.801 RESID 68 (P): CB 32.214 32.214 32.223 -0.009 RESID 69 (N): N 115.414 115.414 116.347 -0.933 RESID 69 (N): HA 3.962 3.962 4.644 -0.682 RESID 69 (N): CA 55.021 55.021 53.696 1.325 RESID 69 (N): CB 37.047 37.047 37.718 -0.671 RESID 69 (N): H 8.966 8.966 8.363 0.603 RESID 70 (T): N 115.426 115.426 117.602 -2.176 RESID 70 (T): HA 3.949 3.949 4.110 -0.161 RESID 70 (T): CA 65.247 65.247 64.029 1.218 RESID 70 (T): CB 70.132 70.132 69.587 0.545 RESID 70 (T): H 7.712 7.712 7.695 0.017 RESID 71 (K): N 124.603 124.603 125.678 -1.075 RESID 71 (K): HA 5.179 5.179 5.003 0.176 RESID 71 (K): CA 55.340 55.340 55.412 -0.072 RESID 71 (K): CB 33.729 33.729 33.930 -0.201 RESID 71 (K): H 8.284 8.284 8.263 0.021 RESID 72 (I): N 123.505 123.505 123.634 -0.129 RESID 72 (I): HA 4.511 4.511 4.385 0.126 RESID 72 (I): CA 59.636 59.636 59.236 0.400 RESID 72 (I): CB 40.827 40.827 39.392 1.435 RESID 72 (I): H 9.142 9.142 8.416 0.726 RESID 73 (M): N 123.090 123.090 125.888 -2.798 RESID 73 (M): HA 5.122 5.122 5.099 0.023 RESID 73 (M): CA 54.949 54.949 55.268 -0.319 RESID 73 (M): CB 35.143 35.143 35.033 0.110 RESID 73 (M): H 8.556 8.556 8.914 -0.358 RESID 74 (M): N 124.481 124.481 121.205 3.276 RESID 74 (M): HA 5.288 5.288 4.937 0.351 RESID 74 (M): CA 54.862 54.862 55.080 -0.218 RESID 74 (M): CB 36.294 36.294 35.174 1.120 RESID 74 (M): H 8.924 8.924 8.743 0.181 RESID 75 (M): N 123.963 123.963 123.557 0.406 RESID 75 (M): HA 5.093 5.093 5.026 0.067 RESID 75 (M): CA 54.265 54.265 54.413 -0.148 RESID 75 (M): CB 35.566 35.566 33.922 1.644 RESID 75 (M): H 9.112 9.112 8.357 0.755 RESID 76 (G): N 109.773 109.773 111.725 -1.952 RESID 76 (G): CA 45.901 45.901 45.371 0.530 RESID 76 (G): H 8.711 8.711 8.743 -0.032 RESID 77 (T): N 113.345 113.345 114.171 -0.826 RESID 77 (T): HA 4.787 4.787 4.703 0.084 RESID 77 (T): CA 60.728 60.728 60.302 0.426 RESID 77 (T): CB 71.481 71.481 71.094 0.387 RESID 77 (T): H 8.280 8.280 8.282 -0.002 RESID 78 (R): N 122.844 122.844 124.108 -1.264 RESID 78 (R): HA 4.148 4.148 4.195 -0.047 RESID 78 (R): CA 56.881 56.881 56.579 0.302 RESID 78 (R): CB 31.607 31.607 30.739 0.868 RESID 78 (R): H 8.852 8.852 8.506 0.346 RESID 79 (E): N 122.181 122.181 121.080 1.101 RESID 79 (E): HA 4.206 4.206 4.047 0.159 RESID 79 (E): CA 57.007 57.007 57.277 -0.270 RESID 79 (E): CB 30.764 30.764 30.132 0.632 RESID 79 (E): H 8.300 8.300 8.493 -0.193 RESID 80 (E): N 126.965 126.965 120.616 6.349 RESID 80 (E): HA 4.049 4.049 4.589 -0.540 RESID 80 (E): CA 58.328 58.328 55.934 2.394 RESID 80 (E): CB 31.287 31.287 31.327 -0.040 RESID 80 (E): H 8.015 8.015 8.638 -0.623 N HA C CA CB H RESID 3 (L): -0.681 0.021 ----- -0.297 0.261 -0.222 RESID 4 (P): ----- -0.056 ----- 0.898 -0.750 ----- RESID 5 (I): 3.977 -0.481 ----- 0.336 1.167 0.600 RESID 6 (I): -0.166 0.160 ----- -0.766 0.003 -0.088 RESID 7 (V): -0.385 0.198 ----- 0.163 0.334 0.003 RESID 8 (K): -0.343 0.065 ----- 0.448 1.271 0.450 RESID 9 (W): -2.663 0.299 ----- 0.958 0.745 0.361 RESID 10 (G): 0.700 ----- ----- 2.209 ----- 0.206 RESID 11 (G): 0.175 ----- ----- -0.033 ----- 0.431 RESID 12 (Q): 0.501 -0.159 ----- 0.090 0.262 0.016 RESID 13 (E): 1.195 0.048 ----- 0.326 -0.320 -0.182 RESID 14 (Y): 1.222 -0.215 ----- 0.349 -0.925 0.592 RESID 15 (S): -1.393 0.057 ----- -0.090 -0.508 0.103 RESID 16 (V): 2.799 -0.152 ----- 0.484 -0.185 0.092 RESID 17 (T): -1.750 -0.172 ----- 0.512 1.101 0.010 RESID 18 (T): -8.774 0.020 ----- -0.708 0.113 -1.418 RESID 19 (L): -0.036 0.236 ----- -0.354 -0.122 0.578 RESID 20 (S): 2.254 -0.072 ----- 0.102 1.286 0.894 RESID 21 (E): -5.702 -0.251 ----- -0.435 1.583 -0.372 RESID 22 (D): -1.679 0.093 ----- -0.241 1.796 -0.578 RESID 23 (D): 1.878 -0.022 ----- 1.352 0.312 -0.784 RESID 24 (T): -1.528 0.550 ----- 0.849 2.260 1.800 RESID 25 (V): -1.484 -0.392 ----- 0.601 0.962 -0.507 RESID 26 (L): 1.741 -0.158 ----- 0.276 0.491 1.250 RESID 27 (D): -0.031 -0.169 ----- 1.514 0.190 -0.767 RESID 28 (L): 2.215 -0.134 ----- 1.024 -1.166 0.397 RESID 29 (K): -0.508 0.568 ----- -0.781 2.164 -0.067 RESID 30 (Q): 0.482 -0.107 ----- 1.089 -0.236 0.991 RESID 31 (F): 1.452 -0.094 ----- 1.560 -0.243 0.607 RESID 32 (L): 0.131 -0.236 ----- -0.414 -0.002 0.336 RESID 33 (K): 7.676 -0.060 ----- 1.050 0.237 -0.204 RESID 34 (T): 2.205 -0.330 ----- 2.040 0.015 0.190 RESID 35 (L): -2.764 -0.107 ----- -0.084 1.472 -0.874 RESID 36 (T): -4.332 -0.333 ----- 0.865 2.509 0.056 RESID 37 (G): 0.653 ----- ----- 0.989 ----- 0.628 RESID 38 (V): 3.687 -0.353 ----- 2.092 -2.058 0.087 RESID 39 (L): 4.890 -0.406 ----- 1.170 0.462 0.322 RESID 40 (P): ----- -0.778 ----- 2.336 0.440 ----- RESID 41 (E): -3.350 -0.034 ----- 0.395 -0.413 1.134 RESID 42 (R): 2.255 -0.144 ----- -1.404 -0.663 0.358 RESID 43 (Q): -0.213 -0.527 ----- 1.804 0.075 -0.760 RESID 44 (K): 3.033 -0.275 ----- 1.010 -0.577 -0.161 RESID 45 (L): 0.597 0.694 ----- -1.584 0.849 -0.028 RESID 46 (L): -0.913 -0.048 ----- -1.066 0.766 0.836 RESID 47 (G): 1.621 ----- ----- 0.757 ----- -0.090 RESID 48 (L): 2.295 0.320 ----- -2.173 -0.247 0.113 RESID 49 (K): 7.421 0.083 ----- 1.171 2.522 1.472 RESID 50 (V): -1.756 -0.212 ----- 0.811 -0.413 0.413 RESID 51 (K): 0.282 -0.130 ----- 0.339 -0.160 0.292 RESID 52 (G): -0.899 ----- ----- 0.710 ----- 0.336 RESID 53 (K): -0.553 0.182 ----- 0.589 1.339 -0.087 RESID 54 (P): ----- 0.071 ----- -0.241 0.270 ----- RESID 55 (A): 5.568 0.180 ----- -0.117 2.321 0.126 RESID 56 (E): 3.803 0.191 ----- -3.181 0.999 -0.512 RESID 57 (N): 5.139 -0.463 ----- 1.331 0.778 0.546 RESID 58 (D): -7.021 0.001 ----- -1.138 -0.537 -0.208 RESID 59 (V): 2.007 -0.417 ----- 1.577 -0.157 -0.241 RESID 60 (K): 1.325 -0.213 ----- 0.893 -0.770 0.096 RESID 61 (L): -0.583 -0.222 ----- -0.115 -0.941 0.635 RESID 62 (G): 0.877 ----- ----- 1.051 ----- 0.843 RESID 63 (A): -1.888 -0.001 ----- -0.681 0.275 0.061 RESID 64 (L): -0.345 -0.061 ----- -0.204 -0.130 -0.347 RESID 65 (K): 1.257 -0.029 ----- 0.085 0.121 0.013 RESID 66 (L): -0.882 -0.171 ----- 0.341 -0.256 0.871 RESID 67 (K): -0.905 0.095 ----- -1.415 -0.363 -0.187 RESID 68 (P): ----- -0.526 ----- -0.801 -0.009 ----- RESID 69 (N): -0.933 -0.682 ----- 1.325 -0.671 0.603 RESID 70 (T): -2.176 -0.161 ----- 1.218 0.545 0.017 RESID 71 (K): -1.075 0.176 ----- -0.072 -0.201 0.021 RESID 72 (I): -0.129 0.126 ----- 0.400 1.435 0.726 RESID 73 (M): -2.798 0.023 ----- -0.319 0.110 -0.358 RESID 74 (M): 3.276 0.351 ----- -0.218 1.120 0.181 RESID 75 (M): 0.406 0.067 ----- -0.148 1.644 0.755 RESID 76 (G): -1.952 ----- ----- 0.530 ----- -0.032 RESID 77 (T): -0.826 0.084 ----- 0.426 0.387 -0.002 RESID 78 (R): -1.264 -0.047 ----- 0.302 0.868 0.346 RESID 79 (E): 1.101 0.159 ----- -0.270 0.632 -0.193 RESID 80 (E): 6.349 -0.540 ----- 2.394 -0.040 -0.623 DATA CS_STAT_INFO N RMS: 2.859 ppm Count: 75 Average Difference: -0.351 +/- 2.856 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 86 Average Difference: 0.054 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 79 Average Difference: -0.348 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 0.973 ppm Count: 72 Average Difference: -0.346 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 75 Average Difference: -0.160 +/- 0.551 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 123.400 2.614 RESID 2 (A): HA 4.033 4.033 4.523 -0.490 RESID 2 (A): CA 53.215 53.215 51.605 1.610 RESID 2 (A): CB 19.376 19.376 19.726 -0.350 RESID 2 (A): H 8.410 8.410 8.273 0.137 RESID 3 (L): N 123.255 123.255 122.891 0.364 RESID 3 (L): HA 4.646 4.646 4.679 -0.033 RESID 3 (L): CA 51.817 51.817 51.897 -0.080 RESID 3 (L): CB 43.557 43.557 43.027 0.530 RESID 3 (L): H 8.271 8.271 8.398 -0.127 RESID 4 (P): HA 4.606 4.606 4.650 -0.044 RESID 4 (P): CA 63.240 63.240 62.541 0.699 RESID 4 (P): CB 32.070 32.070 33.024 -0.954 RESID 5 (I): N 122.161 122.161 118.249 3.912 RESID 5 (I): HA 4.359 4.359 4.820 -0.461 RESID 5 (I): CA 60.833 60.833 60.448 0.385 RESID 5 (I): CB 43.943 43.943 42.732 1.211 RESID 5 (I): H 8.317 8.317 7.680 0.637 RESID 6 (I): N 125.649 125.649 126.488 -0.839 RESID 6 (I): HA 4.921 4.921 4.689 0.232 RESID 6 (I): CA 59.865 59.865 61.002 -1.137 RESID 6 (I): CB 40.264 40.264 40.292 -0.028 RESID 6 (I): H 8.408 8.408 8.359 0.049 RESID 7 (V): N 125.741 125.741 127.043 -1.302 RESID 7 (V): HA 4.930 4.930 4.630 0.300 RESID 7 (V): CA 60.363 60.363 59.562 0.801 RESID 7 (V): CB 34.759 34.759 35.026 -0.267 RESID 7 (V): H 9.155 9.155 9.140 0.015 RESID 8 (K): N 128.098 128.098 128.787 -0.689 RESID 8 (K): HA 5.232 5.232 5.443 -0.211 RESID 8 (K): CA 55.275 55.275 54.559 0.716 RESID 8 (K): CB 34.935 34.935 34.137 0.798 RESID 8 (K): H 9.174 9.174 8.812 0.362 RESID 9 (W): N 125.952 125.952 128.150 -2.198 RESID 9 (W): HA 5.185 5.185 4.894 0.291 RESID 9 (W): CA 57.734 57.734 56.556 1.178 RESID 9 (W): CB 31.561 31.561 31.228 0.333 RESID 9 (W): H 8.844 8.844 8.389 0.455 RESID 10 (G): N 117.044 117.044 116.318 0.726 RESID 10 (G): CA 47.101 47.101 45.427 1.674 RESID 10 (G): H 8.683 8.683 8.677 0.006 RESID 11 (G): N 109.364 109.364 111.565 -2.201 RESID 11 (G): CA 45.460 45.460 45.064 0.396 RESID 11 (G): H 8.600 8.600 8.065 0.535 RESID 12 (Q): N 119.388 119.388 120.000 -0.612 RESID 12 (Q): HA 4.483 4.483 4.547 -0.064 RESID 12 (Q): CA 54.502 54.502 54.835 -0.333 RESID 12 (Q): CB 32.178 32.178 31.725 0.453 RESID 12 (Q): H 7.865 7.865 7.678 0.187 RESID 13 (E): N 119.756 119.756 121.857 -2.101 RESID 13 (E): HA 4.880 4.880 4.842 0.038 RESID 13 (E): CA 55.655 55.655 55.444 0.210 RESID 13 (E): CB 32.306 32.306 31.817 0.489 RESID 13 (E): H 8.172 8.172 8.485 -0.313 RESID 14 (Y): N 122.812 122.812 122.112 0.700 RESID 14 (Y): HA 4.601 4.601 4.756 -0.155 RESID 14 (Y): CA 57.246 57.246 56.840 0.406 RESID 14 (Y): CB 40.544 40.544 41.313 -0.770 RESID 14 (Y): H 9.381 9.381 8.909 0.472 RESID 15 (S): N 118.339 118.339 118.791 -0.452 RESID 15 (S): HA 4.747 4.747 4.563 0.184 RESID 15 (S): CA 58.099 58.099 58.048 0.050 RESID 15 (S): CB 63.394 63.394 63.701 -0.307 RESID 15 (S): H 8.802 8.802 8.634 0.168 RESID 16 (V): N 128.611 128.611 125.354 3.257 RESID 16 (V): HA 4.205 4.205 4.337 -0.132 RESID 16 (V): CA 62.344 62.344 62.457 -0.113 RESID 16 (V): CB 32.528 32.528 32.859 -0.331 RESID 16 (V): H 9.005 9.005 8.753 0.252 RESID 17 (T): N 116.170 116.170 119.081 -2.911 RESID 17 (T): HA 4.533 4.533 4.674 -0.141 RESID 17 (T): CA 62.331 62.331 61.740 0.591 RESID 17 (T): CB 70.040 70.040 68.805 1.235 RESID 17 (T): H 8.746 8.746 8.573 0.173 RESID 18 (T): N 107.517 107.517 116.143 -8.626 RESID 18 (T): HA 4.173 4.173 4.159 0.014 RESID 18 (T): CA 61.772 61.772 62.962 -1.190 RESID 18 (T): CB 69.121 69.121 68.930 0.191 RESID 18 (T): H 6.812 6.812 8.047 -1.235 RESID 19 (L): N 123.019 123.019 123.260 -0.241 RESID 19 (L): HA 4.583 4.583 4.427 0.156 RESID 19 (L): CA 54.180 54.180 54.256 -0.076 RESID 19 (L): CB 42.711 42.711 43.086 -0.375 RESID 19 (L): H 8.388 8.388 7.678 0.710 RESID 20 (S): N 117.870 117.870 115.420 2.450 RESID 20 (S): HA 4.863 4.863 4.938 -0.075 RESID 20 (S): CA 56.832 56.832 56.670 0.162 RESID 20 (S): CB 67.845 67.845 66.491 1.354 RESID 20 (S): H 9.714 9.714 8.892 0.822 RESID 21 (E): N 116.130 116.130 122.429 -6.299 RESID 21 (E): HA 3.740 3.740 4.008 -0.268 RESID 21 (E): CA 59.134 59.134 59.539 -0.405 RESID 21 (E): CB 30.854 30.854 29.442 1.412 RESID 21 (E): H 8.491 8.491 8.922 -0.431 RESID 22 (D): N 115.741 115.741 117.214 -1.473 RESID 22 (D): HA 4.650 4.650 4.605 0.045 RESID 22 (D): CA 55.156 55.156 55.805 -0.649 RESID 22 (D): CB 42.579 42.579 40.916 1.663 RESID 22 (D): H 7.936 7.936 8.538 -0.602 RESID 23 (D): N 119.945 119.945 117.512 2.433 RESID 23 (D): HA 4.841 4.841 4.813 0.028 RESID 23 (D): CA 55.223 55.223 53.870 1.353 RESID 23 (D): CB 42.782 42.782 42.743 0.039 RESID 23 (D): H 7.313 7.313 8.031 -0.718 RESID 24 (T): N 107.918 107.918 109.031 -1.113 RESID 24 (T): HA 5.328 5.328 4.818 0.510 RESID 24 (T): CA 60.989 60.989 60.063 0.926 RESID 24 (T): CB 74.287 74.287 72.551 1.736 RESID 24 (T): H 9.630 9.630 7.762 1.868 RESID 25 (V): N 120.192 120.192 121.381 -1.189 RESID 25 (V): HA 3.334 3.334 3.640 -0.306 RESID 25 (V): CA 67.626 67.626 67.071 0.555 RESID 25 (V): CB 32.149 32.149 31.794 0.355 RESID 25 (V): H 8.260 8.260 8.719 -0.459 RESID 26 (L): N 119.941 119.941 118.263 1.678 RESID 26 (L): HA 3.872 3.872 3.987 -0.115 RESID 26 (L): CA 58.592 58.592 58.235 0.357 RESID 26 (L): CB 41.716 41.716 41.191 0.525 RESID 26 (L): H 8.523 8.523 7.279 1.244 RESID 27 (D): N 118.322 118.322 118.635 -0.313 RESID 27 (D): HA 4.273 4.273 4.439 -0.166 RESID 27 (D): CA 58.663 58.663 56.997 1.666 RESID 27 (D): CB 40.931 40.931 40.637 0.294 RESID 27 (D): H 7.581 7.581 8.315 -0.734 RESID 28 (L): N 122.021 122.021 120.245 1.776 RESID 28 (L): HA 4.083 4.083 4.199 -0.116 RESID 28 (L): CA 58.772 58.772 57.602 1.170 RESID 28 (L): CB 41.225 41.225 42.415 -1.190 RESID 28 (L): H 7.837 7.837 7.459 0.378 RESID 29 (K): N 119.086 119.086 119.546 -0.460 RESID 29 (K): HA 4.520 4.520 3.949 0.571 RESID 29 (K): CA 59.787 59.787 60.512 -0.725 RESID 29 (K): CB 34.297 34.297 32.129 2.168 RESID 29 (K): H 8.467 8.467 8.529 -0.062 RESID 30 (Q): N 119.268 119.268 118.770 0.498 RESID 30 (Q): HA 3.932 3.932 4.038 -0.106 RESID 30 (Q): CA 59.663 59.663 58.562 1.101 RESID 30 (Q): CB 27.806 27.806 28.016 -0.210 RESID 30 (Q): H 9.049 9.049 8.045 1.004 RESID 31 (F): N 121.690 121.690 120.203 1.487 RESID 31 (F): HA 4.218 4.218 4.307 -0.089 RESID 31 (F): CA 61.967 61.967 60.513 1.454 RESID 31 (F): CB 39.374 39.374 39.639 -0.265 RESID 31 (F): H 8.039 8.039 7.440 0.599 RESID 32 (L): N 118.232 118.232 118.109 0.123 RESID 32 (L): HA 3.637 3.637 4.014 -0.377 RESID 32 (L): CA 57.708 57.708 58.218 -0.510 RESID 32 (L): CB 41.270 41.270 41.302 -0.032 RESID 32 (L): H 8.776 8.776 8.410 0.366 RESID 33 (K): N 125.920 125.920 118.729 7.191 RESID 33 (K): HA 3.802 3.802 3.903 -0.101 RESID 33 (K): CA 60.116 60.116 59.186 0.930 RESID 33 (K): CB 31.701 31.701 31.572 0.129 RESID 33 (K): H 8.237 8.237 8.521 -0.284 RESID 34 (T): N 114.544 114.544 112.133 2.411 RESID 34 (T): HA 3.773 3.773 4.099 -0.326 RESID 34 (T): CA 65.749 65.749 64.558 1.191 RESID 34 (T): CB 68.620 68.620 68.757 -0.137 RESID 34 (T): H 7.281 7.281 7.105 0.176 RESID 35 (L): N 117.590 117.590 120.792 -3.202 RESID 35 (L): HA 4.018 4.018 4.124 -0.106 RESID 35 (L): CA 57.015 57.015 57.154 -0.140 RESID 35 (L): CB 44.003 44.003 42.456 1.547 RESID 35 (L): H 6.752 6.752 7.605 -0.853 RESID 36 (T): N 104.865 104.865 109.970 -5.105 RESID 36 (T): HA 3.967 3.967 4.350 -0.383 RESID 36 (T): CA 62.756 62.756 62.104 0.652 RESID 36 (T): CB 72.343 72.343 70.513 1.830 RESID 36 (T): H 7.675 7.675 7.646 0.029 RESID 37 (G): N 109.795 109.795 109.316 0.479 RESID 37 (G): CA 45.559 45.559 44.497 1.062 RESID 37 (G): H 7.971 7.971 7.401 0.570 RESID 38 (V): N 122.557 122.557 119.043 3.514 RESID 38 (V): HA 3.638 3.638 4.075 -0.437 RESID 38 (V): CA 62.437 62.437 60.384 2.053 RESID 38 (V): CB 31.390 31.390 33.589 -2.199 RESID 38 (V): H 7.533 7.533 7.541 -0.008 RESID 39 (L): N 127.828 127.828 123.007 4.821 RESID 39 (L): HA 3.994 3.994 4.387 -0.393 RESID 39 (L): CA 54.437 54.437 53.393 1.044 RESID 39 (L): CB 40.557 40.557 40.113 0.444 RESID 39 (L): H 8.634 8.634 8.350 0.284 RESID 40 (P): HA 3.839 3.839 4.696 -0.857 RESID 40 (P): CA 66.989 66.989 64.712 2.277 RESID 40 (P): CB 32.322 32.322 31.966 0.356 RESID 41 (E): N 114.752 114.752 118.025 -3.273 RESID 41 (E): HA 4.071 4.071 4.069 0.002 RESID 41 (E): CA 58.938 58.938 58.568 0.370 RESID 41 (E): CB 28.824 28.824 29.462 -0.638 RESID 41 (E): H 9.746 9.746 8.665 1.081 RESID 42 (R): N 118.145 118.145 115.881 2.264 RESID 42 (R): HA 4.315 4.315 4.416 -0.101 RESID 42 (R): CA 55.448 55.448 56.847 -1.399 RESID 42 (R): CB 31.105 31.105 31.949 -0.844 RESID 42 (R): H 7.938 7.938 7.527 0.411 RESID 43 (Q): N 118.250 118.250 117.937 0.313 RESID 43 (Q): HA 4.251 4.251 4.701 -0.450 RESID 43 (Q): CA 56.537 56.537 54.585 1.952 RESID 43 (Q): CB 30.992 30.992 31.134 -0.142 RESID 43 (Q): H 7.034 7.034 7.766 -0.732 RESID 44 (K): N 122.693 122.693 120.507 2.186 RESID 44 (K): HA 4.464 4.464 4.683 -0.219 RESID 44 (K): CA 55.552 55.552 54.197 1.355 RESID 44 (K): CB 34.325 34.325 34.799 -0.474 RESID 44 (K): H 8.806 8.806 8.902 -0.096 RESID 45 (L): N 124.806 124.806 124.306 0.500 RESID 45 (L): HA 4.943 4.943 4.274 0.669 RESID 45 (L): CA 53.542 53.542 55.227 -1.685 RESID 45 (L): CB 41.821 41.821 40.902 0.919 RESID 45 (L): H 8.704 8.704 8.675 0.029 RESID 46 (L): N 124.709 124.709 126.042 -1.333 RESID 46 (L): HA 4.358 4.358 4.339 0.019 RESID 46 (L): CA 55.759 55.759 56.951 -1.192 RESID 46 (L): CB 42.526 42.526 41.664 0.862 RESID 46 (L): H 8.751 8.751 7.899 0.852 RESID 47 (G): N 109.276 109.276 107.028 2.248 RESID 47 (G): CA 45.560 45.560 44.694 0.866 RESID 47 (G): H 8.300 8.300 8.363 -0.063 RESID 48 (L): N 119.707 119.707 117.572 2.135 RESID 48 (L): HA 4.590 4.590 4.205 0.385 RESID 48 (L): CA 53.945 53.945 56.453 -2.508 RESID 48 (L): CB 41.414 41.414 42.131 -0.717 RESID 48 (L): H 7.581 7.581 7.421 0.160 RESID 49 (K): N 124.527 124.527 117.079 7.448 RESID 49 (K): HA 4.852 4.852 4.587 0.265 RESID 49 (K): CA 55.663 55.663 54.771 0.892 RESID 49 (K): CB 37.581 37.581 34.633 2.948 RESID 49 (K): H 8.606 8.606 7.235 1.371 RESID 50 (V): N 119.184 119.184 121.167 -1.983 RESID 50 (V): HA 4.113 4.113 4.371 -0.258 RESID 50 (V): CA 61.865 61.865 60.696 1.169 RESID 50 (V): CB 34.734 34.734 34.588 0.146 RESID 50 (V): H 8.799 8.799 8.353 0.446 RESID 51 (K): N 127.069 127.069 126.117 0.952 RESID 51 (K): HA 3.824 3.824 3.971 -0.147 RESID 51 (K): CA 57.407 57.407 57.020 0.387 RESID 51 (K): CB 30.655 30.655 30.925 -0.270 RESID 51 (K): H 9.451 9.451 9.124 0.327 RESID 52 (G): N 102.671 102.671 103.684 -1.013 RESID 52 (G): CA 45.810 45.810 45.125 0.685 RESID 52 (G): H 8.512 8.512 8.190 0.322 RESID 53 (K): N 121.307 121.307 121.823 -0.516 RESID 53 (K): HA 4.829 4.829 4.647 0.182 RESID 53 (K): CA 53.616 53.616 53.010 0.606 RESID 53 (K): CB 33.940 33.940 32.595 1.345 RESID 53 (K): H 7.781 7.781 7.828 -0.047 RESID 54 (P): HA 4.376 4.376 4.217 0.159 RESID 54 (P): CA 63.817 63.817 64.232 -0.415 RESID 54 (P): CB 32.151 32.151 31.925 0.226 RESID 55 (A): N 125.654 125.654 120.323 5.331 RESID 55 (A): HA 4.138 4.138 3.993 0.145 RESID 55 (A): CA 52.664 52.664 52.887 -0.223 RESID 55 (A): CB 20.044 20.044 17.802 2.242 RESID 55 (A): H 8.114 8.114 7.973 0.141 RESID 56 (E): N 122.313 122.313 118.885 3.428 RESID 56 (E): HA 4.215 4.215 4.030 0.185 RESID 56 (E): CA 56.089 56.089 59.093 -3.004 RESID 56 (E): CB 31.086 31.086 30.047 1.040 RESID 56 (E): H 8.179 8.179 8.681 -0.502 RESID 57 (N): N 115.140 115.140 109.486 5.654 RESID 57 (N): HA 4.229 4.229 4.703 -0.474 RESID 57 (N): CA 55.199 55.199 53.812 1.387 RESID 57 (N): CB 39.227 39.227 38.714 0.513 RESID 57 (N): H 8.504 8.504 7.919 0.585 RESID 58 (D): N 112.832 112.832 120.941 -8.109 RESID 58 (D): HA 4.488 4.488 4.521 -0.033 RESID 58 (D): CA 53.608 53.608 55.637 -2.029 RESID 58 (D): CB 40.304 40.304 40.635 -0.331 RESID 58 (D): H 8.198 8.198 8.537 -0.339 RESID 59 (V): N 122.073 122.073 119.674 2.399 RESID 59 (V): HA 3.593 3.593 4.010 -0.417 RESID 59 (V): CA 63.840 63.840 62.105 1.735 RESID 59 (V): CB 32.322 32.322 32.860 -0.538 RESID 59 (V): H 7.353 7.353 7.509 -0.156 RESID 60 (K): N 125.064 125.064 124.496 0.568 RESID 60 (K): HA 4.447 4.447 4.560 -0.113 RESID 60 (K): CA 56.185 56.185 55.469 0.716 RESID 60 (K): CB 33.105 33.105 33.700 -0.595 RESID 60 (K): H 8.339 8.339 8.182 0.157 RESID 61 (L): N 121.612 121.612 122.028 -0.416 RESID 61 (L): HA 3.776 3.776 3.985 -0.209 RESID 61 (L): CA 57.987 57.987 58.429 -0.443 RESID 61 (L): CB 40.832 40.832 41.719 -0.887 RESID 61 (L): H 9.423 9.423 8.858 0.565 RESID 62 (G): N 104.008 104.008 102.617 1.391 RESID 62 (G): CA 46.772 46.772 45.536 1.236 RESID 62 (G): H 9.107 9.107 8.268 0.839 RESID 63 (A): N 122.025 122.025 123.189 -1.164 RESID 63 (A): HA 4.273 4.273 4.209 0.064 RESID 63 (A): CA 53.421 53.421 54.040 -0.619 RESID 63 (A): CB 18.816 18.816 18.875 -0.059 RESID 63 (A): H 7.755 7.755 7.681 0.074 RESID 64 (L): N 115.454 115.454 115.325 0.129 RESID 64 (L): HA 4.068 4.068 4.173 -0.105 RESID 64 (L): CA 55.567 55.567 55.633 -0.066 RESID 64 (L): CB 42.136 42.136 42.277 -0.141 RESID 64 (L): H 7.214 7.214 7.525 -0.311 RESID 65 (K): N 114.830 114.830 113.829 1.001 RESID 65 (K): HA 3.838 3.838 3.870 -0.032 RESID 65 (K): CA 56.737 56.737 56.551 0.186 RESID 65 (K): CB 29.307 29.307 29.178 0.129 RESID 65 (K): H 7.642 7.642 7.527 0.115 RESID 66 (L): N 119.305 119.305 120.266 -0.961 RESID 66 (L): HA 4.163 4.163 4.324 -0.161 RESID 66 (L): CA 54.847 54.847 54.553 0.294 RESID 66 (L): CB 42.712 42.712 42.851 -0.139 RESID 66 (L): H 8.516 8.516 7.605 0.911 RESID 67 (K): N 121.480 121.480 122.655 -1.175 RESID 67 (K): HA 4.497 4.497 4.400 0.097 RESID 67 (K): CA 54.152 54.152 55.281 -1.129 RESID 67 (K): CB 31.999 31.999 32.138 -0.139 RESID 67 (K): H 7.955 7.955 8.159 -0.204 RESID 68 (P): HA 4.169 4.169 4.690 -0.521 RESID 68 (P): CA 64.389 64.389 65.069 -0.680 RESID 68 (P): CB 32.214 32.214 32.393 -0.179 RESID 69 (N): N 115.414 115.414 115.277 0.137 RESID 69 (N): HA 3.962 3.962 4.573 -0.611 RESID 69 (N): CA 55.021 55.021 53.793 1.228 RESID 69 (N): CB 37.047 37.047 37.470 -0.423 RESID 69 (N): H 8.966 8.966 8.144 0.822 RESID 70 (T): N 115.426 115.426 115.961 -0.535 RESID 70 (T): HA 3.949 3.949 4.065 -0.116 RESID 70 (T): CA 65.247 65.247 64.669 0.578 RESID 70 (T): CB 70.132 70.132 68.694 1.438 RESID 70 (T): H 7.712 7.712 7.761 -0.049 RESID 71 (K): N 124.603 124.603 125.851 -1.248 RESID 71 (K): HA 5.179 5.179 5.057 0.122 RESID 71 (K): CA 55.340 55.340 55.677 -0.337 RESID 71 (K): CB 33.729 33.729 34.141 -0.411 RESID 71 (K): H 8.284 8.284 8.413 -0.129 RESID 72 (I): N 123.505 123.505 123.534 -0.029 RESID 72 (I): HA 4.511 4.511 4.377 0.134 RESID 72 (I): CA 59.636 59.636 59.224 0.412 RESID 72 (I): CB 40.827 40.827 39.446 1.381 RESID 72 (I): H 9.142 9.142 8.434 0.708 RESID 73 (M): N 123.090 123.090 125.573 -2.483 RESID 73 (M): HA 5.122 5.122 5.117 0.005 RESID 73 (M): CA 54.949 54.949 55.196 -0.247 RESID 73 (M): CB 35.143 35.143 35.223 -0.080 RESID 73 (M): H 8.556 8.556 8.885 -0.329 RESID 74 (M): N 124.481 124.481 121.138 3.343 RESID 74 (M): HA 5.288 5.288 4.811 0.477 RESID 74 (M): CA 54.862 54.862 54.993 -0.131 RESID 74 (M): CB 36.294 36.294 35.798 0.496 RESID 74 (M): H 8.924 8.924 8.687 0.237 RESID 75 (M): N 123.963 123.963 122.870 1.093 RESID 75 (M): HA 5.093 5.093 5.005 0.088 RESID 75 (M): CA 54.265 54.265 54.390 -0.125 RESID 75 (M): CB 35.566 35.566 35.321 0.246 RESID 75 (M): H 9.112 9.112 8.281 0.831 RESID 76 (G): N 109.773 109.773 110.613 -0.840 RESID 76 (G): CA 45.901 45.901 45.171 0.730 RESID 76 (G): H 8.711 8.711 8.698 0.013 RESID 77 (T): N 113.345 113.345 116.357 -3.012 RESID 77 (T): HA 4.787 4.787 4.679 0.108 RESID 77 (T): CA 60.728 60.728 60.291 0.437 RESID 77 (T): CB 71.481 71.481 69.738 1.743 RESID 77 (T): H 8.280 8.280 8.284 -0.004 RESID 78 (R): N 122.844 122.844 127.999 -5.155 RESID 78 (R): HA 4.148 4.148 4.484 -0.336 RESID 78 (R): CA 56.881 56.881 55.508 1.373 RESID 78 (R): CB 31.607 31.607 31.071 0.536 RESID 78 (R): H 8.852 8.852 8.498 0.354 RESID 79 (E): N 122.181 122.181 122.801 -0.620 RESID 79 (E): HA 4.206 4.206 4.234 -0.028 RESID 79 (E): CA 57.007 57.007 56.492 0.515 RESID 79 (E): CB 30.764 30.764 30.120 0.643 RESID 79 (E): H 8.300 8.300 8.453 -0.153 RESID 80 (E): N 126.965 126.965 119.486 7.479 RESID 80 (E): HA 4.049 4.049 4.337 -0.288 RESID 80 (E): CA 58.328 58.328 57.175 1.153 RESID 80 (E): CB 31.287 31.287 30.230 1.057 RESID 80 (E): H 8.015 8.015 8.561 -0.546 N HA C CA CB H RESID 3 (L): 0.364 -0.033 ----- -0.080 0.530 -0.127 RESID 4 (P): ----- -0.044 ----- 0.699 -0.954 ----- RESID 5 (I): 3.912 -0.461 ----- 0.385 1.211 0.637 RESID 6 (I): -0.839 0.232 ----- -1.137 -0.028 0.049 RESID 7 (V): -1.302 0.300 ----- 0.801 -0.267 0.015 RESID 8 (K): -0.689 -0.211 ----- 0.716 0.798 0.362 RESID 9 (W): -2.198 0.291 ----- 1.178 0.333 0.455 RESID 10 (G): 0.726 ----- ----- 1.674 ----- 0.006 RESID 11 (G): -2.201 ----- ----- 0.396 ----- 0.535 RESID 12 (Q): -0.612 -0.064 ----- -0.333 0.453 0.187 RESID 13 (E): -2.101 0.038 ----- 0.210 0.489 -0.313 RESID 14 (Y): 0.700 -0.155 ----- 0.406 -0.770 0.472 RESID 15 (S): -0.452 0.184 ----- 0.050 -0.307 0.168 RESID 16 (V): 3.257 -0.132 ----- -0.113 -0.331 0.252 RESID 17 (T): -2.911 -0.141 ----- 0.591 1.235 0.173 RESID 18 (T): -8.626 0.014 ----- -1.190 0.191 -1.235 RESID 19 (L): -0.241 0.156 ----- -0.076 -0.375 0.710 RESID 20 (S): 2.450 -0.075 ----- 0.162 1.354 0.822 RESID 21 (E): -6.299 -0.268 ----- -0.405 1.412 -0.431 RESID 22 (D): -1.473 0.045 ----- -0.649 1.663 -0.602 RESID 23 (D): 2.433 0.028 ----- 1.353 0.039 -0.718 RESID 24 (T): -1.113 0.510 ----- 0.926 1.736 1.868 RESID 25 (V): -1.189 -0.306 ----- 0.555 0.355 -0.459 RESID 26 (L): 1.678 -0.115 ----- 0.357 0.525 1.244 RESID 27 (D): -0.313 -0.166 ----- 1.666 0.294 -0.734 RESID 28 (L): 1.776 -0.116 ----- 1.170 -1.190 0.378 RESID 29 (K): -0.460 0.571 ----- -0.725 2.168 -0.062 RESID 30 (Q): 0.498 -0.106 ----- 1.101 -0.210 1.004 RESID 31 (F): 1.487 -0.089 ----- 1.454 -0.265 0.599 RESID 32 (L): 0.123 -0.377 ----- -0.510 -0.032 0.366 RESID 33 (K): 7.191 -0.101 ----- 0.930 0.129 -0.284 RESID 34 (T): 2.411 -0.326 ----- 1.191 -0.137 0.176 RESID 35 (L): -3.202 -0.106 ----- -0.140 1.547 -0.853 RESID 36 (T): -5.105 -0.383 ----- 0.652 1.830 0.029 RESID 37 (G): 0.479 ----- ----- 1.062 ----- 0.570 RESID 38 (V): 3.514 -0.437 ----- 2.053 -2.199 -0.008 RESID 39 (L): 4.821 -0.393 ----- 1.044 0.444 0.284 RESID 40 (P): ----- -0.857 ----- 2.277 0.356 ----- RESID 41 (E): -3.273 0.002 ----- 0.370 -0.638 1.081 RESID 42 (R): 2.264 -0.101 ----- -1.399 -0.844 0.411 RESID 43 (Q): 0.313 -0.450 ----- 1.952 -0.142 -0.732 RESID 44 (K): 2.186 -0.219 ----- 1.355 -0.474 -0.096 RESID 45 (L): 0.500 0.669 ----- -1.685 0.919 0.029 RESID 46 (L): -1.333 0.019 ----- -1.192 0.862 0.852 RESID 47 (G): 2.248 ----- ----- 0.866 ----- -0.063 RESID 48 (L): 2.135 0.385 ----- -2.508 -0.717 0.160 RESID 49 (K): 7.448 0.265 ----- 0.892 2.948 1.371 RESID 50 (V): -1.983 -0.258 ----- 1.169 0.146 0.446 RESID 51 (K): 0.952 -0.147 ----- 0.387 -0.270 0.327 RESID 52 (G): -1.013 ----- ----- 0.685 ----- 0.322 RESID 53 (K): -0.516 0.182 ----- 0.606 1.345 -0.047 RESID 54 (P): ----- 0.159 ----- -0.415 0.226 ----- RESID 55 (A): 5.331 0.145 ----- -0.223 2.242 0.141 RESID 56 (E): 3.428 0.185 ----- -3.004 1.040 -0.502 RESID 57 (N): 5.654 -0.474 ----- 1.387 0.513 0.585 RESID 58 (D): -8.109 -0.033 ----- -2.029 -0.331 -0.339 RESID 59 (V): 2.399 -0.417 ----- 1.735 -0.538 -0.156 RESID 60 (K): 0.568 -0.113 ----- 0.716 -0.595 0.157 RESID 61 (L): -0.416 -0.209 ----- -0.443 -0.887 0.565 RESID 62 (G): 1.391 ----- ----- 1.236 ----- 0.839 RESID 63 (A): -1.164 0.064 ----- -0.619 -0.059 0.074 RESID 64 (L): 0.129 -0.105 ----- -0.066 -0.141 -0.311 RESID 65 (K): 1.001 -0.032 ----- 0.186 0.129 0.115 RESID 66 (L): -0.961 -0.161 ----- 0.294 -0.139 0.911 RESID 67 (K): -1.175 0.097 ----- -1.129 -0.139 -0.204 RESID 68 (P): ----- -0.521 ----- -0.680 -0.179 ----- RESID 69 (N): 0.137 -0.611 ----- 1.228 -0.423 0.822 RESID 70 (T): -0.535 -0.116 ----- 0.578 1.438 -0.049 RESID 71 (K): -1.248 0.122 ----- -0.337 -0.411 -0.129 RESID 72 (I): -0.029 0.134 ----- 0.412 1.381 0.708 RESID 73 (M): -2.483 0.005 ----- -0.247 -0.080 -0.329 RESID 74 (M): 3.343 0.477 ----- -0.131 0.496 0.237 RESID 75 (M): 1.093 0.088 ----- -0.125 0.246 0.831 RESID 76 (G): -0.840 ----- ----- 0.730 ----- 0.013 RESID 77 (T): -3.012 0.108 ----- 0.437 1.743 -0.004 RESID 78 (R): -5.155 -0.336 ----- 1.373 0.536 0.354 RESID 79 (E): -0.620 -0.028 ----- 0.515 0.643 -0.153 RESID 80 (E): 7.479 -0.288 ----- 1.153 1.057 -0.546 DATA CS_STAT_INFO N RMS: 3.027 ppm Count: 75 Average Difference: -0.203 +/- 3.040 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 86 Average Difference: 0.054 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 79 Average Difference: -0.321 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 0.953 ppm Count: 72 Average Difference: -0.314 +/- 0.907 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 75 Average Difference: -0.178 +/- 0.543 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 123.056 2.958 RESID 2 (A): HA 4.033 4.033 4.728 -0.695 RESID 2 (A): CA 53.215 53.215 51.052 2.163 RESID 2 (A): CB 19.376 19.376 20.023 -0.647 RESID 2 (A): H 8.410 8.410 8.298 0.112 RESID 3 (L): N 123.255 123.255 123.595 -0.340 RESID 3 (L): HA 4.646 4.646 4.603 0.043 RESID 3 (L): CA 51.817 51.817 52.086 -0.269 RESID 3 (L): CB 43.557 43.557 43.260 0.297 RESID 3 (L): H 8.271 8.271 8.474 -0.203 RESID 4 (P): HA 4.606 4.606 4.525 0.081 RESID 4 (P): CA 63.240 63.240 62.418 0.822 RESID 4 (P): CB 32.070 32.070 32.671 -0.601 RESID 5 (I): N 122.161 122.161 118.027 4.134 RESID 5 (I): HA 4.359 4.359 4.838 -0.479 RESID 5 (I): CA 60.833 60.833 60.396 0.437 RESID 5 (I): CB 43.943 43.943 42.774 1.169 RESID 5 (I): H 8.317 8.317 7.704 0.613 RESID 6 (I): N 125.649 125.649 125.827 -0.178 RESID 6 (I): HA 4.921 4.921 4.694 0.227 RESID 6 (I): CA 59.865 59.865 60.820 -0.955 RESID 6 (I): CB 40.264 40.264 40.361 -0.097 RESID 6 (I): H 8.408 8.408 8.520 -0.112 RESID 7 (V): N 125.741 125.741 126.721 -0.980 RESID 7 (V): HA 4.930 4.930 4.703 0.227 RESID 7 (V): CA 60.363 60.363 60.449 -0.086 RESID 7 (V): CB 34.759 34.759 35.145 -0.386 RESID 7 (V): H 9.155 9.155 9.118 0.037 RESID 8 (K): N 128.098 128.098 128.689 -0.591 RESID 8 (K): HA 5.232 5.232 5.166 0.066 RESID 8 (K): CA 55.275 55.275 54.804 0.471 RESID 8 (K): CB 34.935 34.935 33.818 1.117 RESID 8 (K): H 9.174 9.174 8.715 0.459 RESID 9 (W): N 125.952 125.952 128.580 -2.628 RESID 9 (W): HA 5.185 5.185 4.890 0.295 RESID 9 (W): CA 57.734 57.734 56.802 0.932 RESID 9 (W): CB 31.561 31.561 30.893 0.668 RESID 9 (W): H 8.844 8.844 8.473 0.371 RESID 10 (G): N 117.044 117.044 116.400 0.644 RESID 10 (G): CA 47.101 47.101 44.902 2.199 RESID 10 (G): H 8.683 8.683 8.478 0.205 RESID 11 (G): N 109.364 109.364 109.258 0.106 RESID 11 (G): CA 45.460 45.460 45.467 -0.007 RESID 11 (G): H 8.600 8.600 8.157 0.443 RESID 12 (Q): N 119.388 119.388 118.917 0.471 RESID 12 (Q): HA 4.483 4.483 4.655 -0.172 RESID 12 (Q): CA 54.502 54.502 54.443 0.059 RESID 12 (Q): CB 32.178 32.178 32.015 0.163 RESID 12 (Q): H 7.865 7.865 7.870 -0.005 RESID 13 (E): N 119.756 119.756 118.513 1.243 RESID 13 (E): HA 4.880 4.880 4.837 0.043 RESID 13 (E): CA 55.655 55.655 55.308 0.347 RESID 13 (E): CB 32.306 32.306 32.639 -0.333 RESID 13 (E): H 8.172 8.172 8.361 -0.189 RESID 14 (Y): N 122.812 122.812 121.564 1.248 RESID 14 (Y): HA 4.601 4.601 4.728 -0.127 RESID 14 (Y): CA 57.246 57.246 56.993 0.253 RESID 14 (Y): CB 40.544 40.544 40.947 -0.403 RESID 14 (Y): H 9.381 9.381 8.742 0.639 RESID 15 (S): N 118.339 118.339 118.800 -0.461 RESID 15 (S): HA 4.747 4.747 4.675 0.072 RESID 15 (S): CA 58.099 58.099 58.564 -0.465 RESID 15 (S): CB 63.394 63.394 64.119 -0.725 RESID 15 (S): H 8.802 8.802 8.800 0.002 RESID 16 (V): N 128.611 128.611 125.743 2.868 RESID 16 (V): HA 4.205 4.205 4.348 -0.143 RESID 16 (V): CA 62.344 62.344 61.923 0.421 RESID 16 (V): CB 32.528 32.528 32.886 -0.358 RESID 16 (V): H 9.005 9.005 8.753 0.252 RESID 17 (T): N 116.170 116.170 117.194 -1.024 RESID 17 (T): HA 4.533 4.533 4.599 -0.066 RESID 17 (T): CA 62.331 62.331 62.234 0.097 RESID 17 (T): CB 70.040 70.040 68.994 1.046 RESID 17 (T): H 8.746 8.746 8.417 0.329 RESID 18 (T): N 107.517 107.517 116.260 -8.743 RESID 18 (T): HA 4.173 4.173 4.248 -0.075 RESID 18 (T): CA 61.772 61.772 62.119 -0.347 RESID 18 (T): CB 69.121 69.121 69.192 -0.071 RESID 18 (T): H 6.812 6.812 8.282 -1.470 RESID 19 (L): N 123.019 123.019 123.448 -0.429 RESID 19 (L): HA 4.583 4.583 4.399 0.184 RESID 19 (L): CA 54.180 54.180 55.060 -0.880 RESID 19 (L): CB 42.711 42.711 43.843 -1.132 RESID 19 (L): H 8.388 8.388 7.571 0.817 RESID 20 (S): N 117.870 117.870 114.086 3.784 RESID 20 (S): HA 4.863 4.863 4.817 0.046 RESID 20 (S): CA 56.832 56.832 56.709 0.123 RESID 20 (S): CB 67.845 67.845 66.460 1.385 RESID 20 (S): H 9.714 9.714 9.156 0.558 RESID 21 (E): N 116.130 116.130 121.527 -5.397 RESID 21 (E): HA 3.740 3.740 4.039 -0.299 RESID 21 (E): CA 59.134 59.134 59.448 -0.314 RESID 21 (E): CB 30.854 30.854 29.407 1.447 RESID 21 (E): H 8.491 8.491 8.549 -0.058 RESID 22 (D): N 115.741 115.741 116.900 -1.159 RESID 22 (D): HA 4.650 4.650 4.571 0.079 RESID 22 (D): CA 55.156 55.156 55.471 -0.315 RESID 22 (D): CB 42.579 42.579 40.912 1.667 RESID 22 (D): H 7.936 7.936 8.487 -0.551 RESID 23 (D): N 119.945 119.945 118.553 1.392 RESID 23 (D): HA 4.841 4.841 4.926 -0.085 RESID 23 (D): CA 55.223 55.223 53.318 1.905 RESID 23 (D): CB 42.782 42.782 42.410 0.372 RESID 23 (D): H 7.313 7.313 7.972 -0.659 RESID 24 (T): N 107.918 107.918 108.745 -0.827 RESID 24 (T): HA 5.328 5.328 4.766 0.562 RESID 24 (T): CA 60.989 60.989 59.968 1.022 RESID 24 (T): CB 74.287 74.287 72.640 1.647 RESID 24 (T): H 9.630 9.630 7.792 1.838 RESID 25 (V): N 120.192 120.192 121.848 -1.656 RESID 25 (V): HA 3.334 3.334 3.710 -0.376 RESID 25 (V): CA 67.626 67.626 66.962 0.664 RESID 25 (V): CB 32.149 32.149 31.206 0.943 RESID 25 (V): H 8.260 8.260 8.955 -0.695 RESID 26 (L): N 119.941 119.941 118.400 1.541 RESID 26 (L): HA 3.872 3.872 4.040 -0.168 RESID 26 (L): CA 58.592 58.592 58.414 0.178 RESID 26 (L): CB 41.716 41.716 41.299 0.417 RESID 26 (L): H 8.523 8.523 7.275 1.248 RESID 27 (D): N 118.322 118.322 119.153 -0.831 RESID 27 (D): HA 4.273 4.273 4.437 -0.164 RESID 27 (D): CA 58.663 58.663 57.199 1.464 RESID 27 (D): CB 40.931 40.931 40.851 0.080 RESID 27 (D): H 7.581 7.581 8.129 -0.548 RESID 28 (L): N 122.021 122.021 120.554 1.467 RESID 28 (L): HA 4.083 4.083 4.131 -0.048 RESID 28 (L): CA 58.772 58.772 58.273 0.499 RESID 28 (L): CB 41.225 41.225 42.260 -1.035 RESID 28 (L): H 7.837 7.837 7.689 0.148 RESID 29 (K): N 119.086 119.086 119.454 -0.368 RESID 29 (K): HA 4.520 4.520 3.951 0.569 RESID 29 (K): CA 59.787 59.787 60.543 -0.756 RESID 29 (K): CB 34.297 34.297 32.169 2.128 RESID 29 (K): H 8.467 8.467 8.540 -0.073 RESID 30 (Q): N 119.268 119.268 118.740 0.528 RESID 30 (Q): HA 3.932 3.932 4.030 -0.098 RESID 30 (Q): CA 59.663 59.663 58.534 1.129 RESID 30 (Q): CB 27.806 27.806 27.975 -0.169 RESID 30 (Q): H 9.049 9.049 8.065 0.984 RESID 31 (F): N 121.690 121.690 120.146 1.544 RESID 31 (F): HA 4.218 4.218 4.293 -0.075 RESID 31 (F): CA 61.967 61.967 60.709 1.258 RESID 31 (F): CB 39.374 39.374 39.677 -0.303 RESID 31 (F): H 8.039 8.039 7.439 0.600 RESID 32 (L): N 118.232 118.232 117.922 0.310 RESID 32 (L): HA 3.637 3.637 4.048 -0.411 RESID 32 (L): CA 57.708 57.708 58.207 -0.499 RESID 32 (L): CB 41.270 41.270 41.327 -0.057 RESID 32 (L): H 8.776 8.776 8.187 0.589 RESID 33 (K): N 125.920 125.920 118.335 7.585 RESID 33 (K): HA 3.802 3.802 3.880 -0.078 RESID 33 (K): CA 60.116 60.116 59.109 1.007 RESID 33 (K): CB 31.701 31.701 31.507 0.194 RESID 33 (K): H 8.237 8.237 8.489 -0.252 RESID 34 (T): N 114.544 114.544 112.276 2.268 RESID 34 (T): HA 3.773 3.773 4.105 -0.332 RESID 34 (T): CA 65.749 65.749 63.718 2.031 RESID 34 (T): CB 68.620 68.620 68.577 0.043 RESID 34 (T): H 7.281 7.281 7.126 0.155 RESID 35 (L): N 117.590 117.590 120.402 -2.812 RESID 35 (L): HA 4.018 4.018 4.152 -0.134 RESID 35 (L): CA 57.015 57.015 57.142 -0.126 RESID 35 (L): CB 44.003 44.003 42.600 1.403 RESID 35 (L): H 6.752 6.752 7.699 -0.947 RESID 36 (T): N 104.865 104.865 109.220 -4.355 RESID 36 (T): HA 3.967 3.967 4.313 -0.346 RESID 36 (T): CA 62.756 62.756 61.907 0.849 RESID 36 (T): CB 72.343 72.343 69.857 2.486 RESID 36 (T): H 7.675 7.675 7.654 0.021 RESID 37 (G): N 109.795 109.795 109.190 0.605 RESID 37 (G): CA 45.559 45.559 44.444 1.115 RESID 37 (G): H 7.971 7.971 7.411 0.560 RESID 38 (V): N 122.557 122.557 119.752 2.805 RESID 38 (V): HA 3.638 3.638 3.996 -0.358 RESID 38 (V): CA 62.437 62.437 60.384 2.053 RESID 38 (V): CB 31.390 31.390 33.123 -1.733 RESID 38 (V): H 7.533 7.533 7.674 -0.141 RESID 39 (L): N 127.828 127.828 122.803 5.025 RESID 39 (L): HA 3.994 3.994 4.426 -0.432 RESID 39 (L): CA 54.437 54.437 53.347 1.090 RESID 39 (L): CB 40.557 40.557 40.029 0.527 RESID 39 (L): H 8.634 8.634 8.270 0.364 RESID 40 (P): HA 3.839 3.839 4.623 -0.784 RESID 40 (P): CA 66.989 66.989 64.642 2.347 RESID 40 (P): CB 32.322 32.322 31.878 0.444 RESID 41 (E): N 114.752 114.752 118.133 -3.381 RESID 41 (E): HA 4.071 4.071 4.109 -0.038 RESID 41 (E): CA 58.938 58.938 58.440 0.498 RESID 41 (E): CB 28.824 28.824 29.193 -0.369 RESID 41 (E): H 9.746 9.746 8.635 1.111 RESID 42 (R): N 118.145 118.145 115.838 2.307 RESID 42 (R): HA 4.315 4.315 4.435 -0.120 RESID 42 (R): CA 55.448 55.448 57.011 -1.563 RESID 42 (R): CB 31.105 31.105 31.899 -0.794 RESID 42 (R): H 7.938 7.938 7.574 0.364 RESID 43 (Q): N 118.250 118.250 118.062 0.188 RESID 43 (Q): HA 4.251 4.251 4.771 -0.520 RESID 43 (Q): CA 56.537 56.537 54.743 1.794 RESID 43 (Q): CB 30.992 30.992 31.265 -0.272 RESID 43 (Q): H 7.034 7.034 7.808 -0.774 RESID 44 (K): N 122.693 122.693 121.005 1.688 RESID 44 (K): HA 4.464 4.464 4.724 -0.260 RESID 44 (K): CA 55.552 55.552 53.905 1.647 RESID 44 (K): CB 34.325 34.325 34.987 -0.662 RESID 44 (K): H 8.806 8.806 8.862 -0.056 RESID 45 (L): N 124.806 124.806 124.007 0.799 RESID 45 (L): HA 4.943 4.943 4.321 0.622 RESID 45 (L): CA 53.542 53.542 55.418 -1.876 RESID 45 (L): CB 41.821 41.821 40.883 0.938 RESID 45 (L): H 8.704 8.704 8.730 -0.026 RESID 46 (L): N 124.709 124.709 125.863 -1.154 RESID 46 (L): HA 4.358 4.358 4.446 -0.088 RESID 46 (L): CA 55.759 55.759 57.114 -1.355 RESID 46 (L): CB 42.526 42.526 42.558 -0.032 RESID 46 (L): H 8.751 8.751 8.060 0.691 RESID 47 (G): N 109.276 109.276 107.937 1.339 RESID 47 (G): CA 45.560 45.560 44.912 0.648 RESID 47 (G): H 8.300 8.300 8.420 -0.120 RESID 48 (L): N 119.707 119.707 116.523 3.184 RESID 48 (L): HA 4.590 4.590 4.220 0.370 RESID 48 (L): CA 53.945 53.945 56.295 -2.350 RESID 48 (L): CB 41.414 41.414 42.182 -0.768 RESID 48 (L): H 7.581 7.581 7.448 0.133 RESID 49 (K): N 124.527 124.527 116.964 7.563 RESID 49 (K): HA 4.852 4.852 4.569 0.283 RESID 49 (K): CA 55.663 55.663 54.681 0.982 RESID 49 (K): CB 37.581 37.581 34.837 2.744 RESID 49 (K): H 8.606 8.606 7.222 1.384 RESID 50 (V): N 119.184 119.184 121.345 -2.161 RESID 50 (V): HA 4.113 4.113 4.372 -0.259 RESID 50 (V): CA 61.865 61.865 60.709 1.156 RESID 50 (V): CB 34.734 34.734 34.604 0.130 RESID 50 (V): H 8.799 8.799 8.417 0.382 RESID 51 (K): N 127.069 127.069 126.137 0.932 RESID 51 (K): HA 3.824 3.824 3.981 -0.157 RESID 51 (K): CA 57.407 57.407 57.011 0.396 RESID 51 (K): CB 30.655 30.655 30.787 -0.132 RESID 51 (K): H 9.451 9.451 9.127 0.324 RESID 52 (G): N 102.671 102.671 103.661 -0.990 RESID 52 (G): CA 45.810 45.810 45.119 0.691 RESID 52 (G): H 8.512 8.512 8.204 0.308 RESID 53 (K): N 121.307 121.307 121.836 -0.529 RESID 53 (K): HA 4.829 4.829 4.651 0.178 RESID 53 (K): CA 53.616 53.616 53.015 0.601 RESID 53 (K): CB 33.940 33.940 32.623 1.317 RESID 53 (K): H 7.781 7.781 7.841 -0.060 RESID 54 (P): HA 4.376 4.376 4.215 0.161 RESID 54 (P): CA 63.817 63.817 64.163 -0.346 RESID 54 (P): CB 32.151 32.151 31.813 0.338 RESID 55 (A): N 125.654 125.654 120.003 5.651 RESID 55 (A): HA 4.138 4.138 3.958 0.180 RESID 55 (A): CA 52.664 52.664 52.744 -0.080 RESID 55 (A): CB 20.044 20.044 17.742 2.302 RESID 55 (A): H 8.114 8.114 7.982 0.132 RESID 56 (E): N 122.313 122.313 118.550 3.763 RESID 56 (E): HA 4.215 4.215 4.033 0.182 RESID 56 (E): CA 56.089 56.089 59.239 -3.151 RESID 56 (E): CB 31.086 31.086 30.085 1.001 RESID 56 (E): H 8.179 8.179 8.688 -0.509 RESID 57 (N): N 115.140 115.140 110.630 4.510 RESID 57 (N): HA 4.229 4.229 4.722 -0.493 RESID 57 (N): CA 55.199 55.199 54.003 1.196 RESID 57 (N): CB 39.227 39.227 38.482 0.745 RESID 57 (N): H 8.504 8.504 8.001 0.503 RESID 58 (D): N 112.832 112.832 120.002 -7.170 RESID 58 (D): HA 4.488 4.488 4.480 0.008 RESID 58 (D): CA 53.608 53.608 55.707 -2.099 RESID 58 (D): CB 40.304 40.304 40.545 -0.241 RESID 58 (D): H 8.198 8.198 8.485 -0.287 RESID 59 (V): N 122.073 122.073 119.642 2.431 RESID 59 (V): HA 3.593 3.593 4.006 -0.413 RESID 59 (V): CA 63.840 63.840 62.202 1.638 RESID 59 (V): CB 32.322 32.322 32.765 -0.443 RESID 59 (V): H 7.353 7.353 7.510 -0.157 RESID 60 (K): N 125.064 125.064 123.916 1.148 RESID 60 (K): HA 4.447 4.447 4.685 -0.238 RESID 60 (K): CA 56.185 56.185 55.239 0.946 RESID 60 (K): CB 33.105 33.105 33.988 -0.883 RESID 60 (K): H 8.339 8.339 8.190 0.149 RESID 61 (L): N 121.612 121.612 122.148 -0.536 RESID 61 (L): HA 3.776 3.776 3.981 -0.205 RESID 61 (L): CA 57.987 57.987 58.248 -0.261 RESID 61 (L): CB 40.832 40.832 41.826 -0.994 RESID 61 (L): H 9.423 9.423 8.800 0.623 RESID 62 (G): N 104.008 104.008 102.678 1.330 RESID 62 (G): CA 46.772 46.772 45.613 1.159 RESID 62 (G): H 9.107 9.107 8.207 0.900 RESID 63 (A): N 122.025 122.025 123.726 -1.701 RESID 63 (A): HA 4.273 4.273 4.270 0.003 RESID 63 (A): CA 53.421 53.421 54.126 -0.705 RESID 63 (A): CB 18.816 18.816 18.509 0.307 RESID 63 (A): H 7.755 7.755 7.653 0.102 RESID 64 (L): N 115.454 115.454 115.667 -0.213 RESID 64 (L): HA 4.068 4.068 4.138 -0.070 RESID 64 (L): CA 55.567 55.567 55.762 -0.195 RESID 64 (L): CB 42.136 42.136 42.252 -0.116 RESID 64 (L): H 7.214 7.214 7.569 -0.355 RESID 65 (K): N 114.830 114.830 113.757 1.073 RESID 65 (K): HA 3.838 3.838 3.895 -0.057 RESID 65 (K): CA 56.737 56.737 56.655 0.082 RESID 65 (K): CB 29.307 29.307 29.127 0.180 RESID 65 (K): H 7.642 7.642 7.688 -0.046 RESID 66 (L): N 119.305 119.305 120.562 -1.257 RESID 66 (L): HA 4.163 4.163 4.349 -0.186 RESID 66 (L): CA 54.847 54.847 54.319 0.528 RESID 66 (L): CB 42.712 42.712 42.964 -0.252 RESID 66 (L): H 8.516 8.516 7.712 0.804 RESID 67 (K): N 121.480 121.480 122.770 -1.290 RESID 67 (K): HA 4.497 4.497 4.397 0.100 RESID 67 (K): CA 54.152 54.152 55.740 -1.588 RESID 67 (K): CB 31.999 31.999 32.385 -0.386 RESID 67 (K): H 7.955 7.955 8.159 -0.204 RESID 68 (P): HA 4.169 4.169 4.735 -0.566 RESID 68 (P): CA 64.389 64.389 65.110 -0.721 RESID 68 (P): CB 32.214 32.214 32.218 -0.004 RESID 69 (N): N 115.414 115.414 116.117 -0.703 RESID 69 (N): HA 3.962 3.962 4.647 -0.685 RESID 69 (N): CA 55.021 55.021 53.528 1.493 RESID 69 (N): CB 37.047 37.047 37.768 -0.721 RESID 69 (N): H 8.966 8.966 8.290 0.676 RESID 70 (T): N 115.426 115.426 117.523 -2.097 RESID 70 (T): HA 3.949 3.949 4.104 -0.155 RESID 70 (T): CA 65.247 65.247 64.048 1.199 RESID 70 (T): CB 70.132 70.132 69.577 0.555 RESID 70 (T): H 7.712 7.712 7.697 0.015 RESID 71 (K): N 124.603 124.603 125.584 -0.981 RESID 71 (K): HA 5.179 5.179 5.020 0.159 RESID 71 (K): CA 55.340 55.340 55.414 -0.074 RESID 71 (K): CB 33.729 33.729 33.987 -0.258 RESID 71 (K): H 8.284 8.284 8.260 0.024 RESID 72 (I): N 123.505 123.505 123.449 0.056 RESID 72 (I): HA 4.511 4.511 4.385 0.126 RESID 72 (I): CA 59.636 59.636 59.182 0.454 RESID 72 (I): CB 40.827 40.827 39.505 1.323 RESID 72 (I): H 9.142 9.142 8.438 0.704 RESID 73 (M): N 123.090 123.090 125.714 -2.624 RESID 73 (M): HA 5.122 5.122 4.937 0.185 RESID 73 (M): CA 54.949 54.949 55.311 -0.362 RESID 73 (M): CB 35.143 35.143 35.133 0.010 RESID 73 (M): H 8.556 8.556 8.915 -0.359 RESID 74 (M): N 124.481 124.481 121.293 3.188 RESID 74 (M): HA 5.288 5.288 4.945 0.343 RESID 74 (M): CA 54.862 54.862 55.092 -0.230 RESID 74 (M): CB 36.294 36.294 35.205 1.089 RESID 74 (M): H 8.924 8.924 8.739 0.185 RESID 75 (M): N 123.963 123.963 123.541 0.422 RESID 75 (M): HA 5.093 5.093 5.044 0.049 RESID 75 (M): CA 54.265 54.265 54.395 -0.130 RESID 75 (M): CB 35.566 35.566 34.020 1.546 RESID 75 (M): H 9.112 9.112 8.335 0.777 RESID 76 (G): N 109.773 109.773 110.930 -1.157 RESID 76 (G): CA 45.901 45.901 45.360 0.541 RESID 76 (G): H 8.711 8.711 8.765 -0.054 RESID 77 (T): N 113.345 113.345 114.150 -0.805 RESID 77 (T): HA 4.787 4.787 4.684 0.103 RESID 77 (T): CA 60.728 60.728 60.139 0.589 RESID 77 (T): CB 71.481 71.481 70.736 0.745 RESID 77 (T): H 8.280 8.280 8.290 -0.010 RESID 78 (R): N 122.844 122.844 124.955 -2.111 RESID 78 (R): HA 4.148 4.148 4.165 -0.017 RESID 78 (R): CA 56.881 56.881 56.619 0.262 RESID 78 (R): CB 31.607 31.607 30.956 0.651 RESID 78 (R): H 8.852 8.852 8.540 0.312 RESID 79 (E): N 122.181 122.181 121.617 0.564 RESID 79 (E): HA 4.206 4.206 4.108 0.098 RESID 79 (E): CA 57.007 57.007 57.782 -0.775 RESID 79 (E): CB 30.764 30.764 30.003 0.761 RESID 79 (E): H 8.300 8.300 8.542 -0.242 RESID 80 (E): N 126.965 126.965 121.360 5.605 RESID 80 (E): HA 4.049 4.049 4.519 -0.470 RESID 80 (E): CA 58.328 58.328 56.352 1.976 RESID 80 (E): CB 31.287 31.287 30.054 1.233 RESID 80 (E): H 8.015 8.015 8.811 -0.796 N HA C CA CB H RESID 3 (L): -0.340 0.043 ----- -0.269 0.297 -0.203 RESID 4 (P): ----- 0.081 ----- 0.822 -0.601 ----- RESID 5 (I): 4.134 -0.479 ----- 0.437 1.169 0.613 RESID 6 (I): -0.178 0.227 ----- -0.955 -0.097 -0.112 RESID 7 (V): -0.980 0.227 ----- -0.086 -0.386 0.037 RESID 8 (K): -0.591 0.066 ----- 0.471 1.117 0.459 RESID 9 (W): -2.628 0.295 ----- 0.932 0.668 0.371 RESID 10 (G): 0.644 ----- ----- 2.199 ----- 0.205 RESID 11 (G): 0.106 ----- ----- -0.007 ----- 0.443 RESID 12 (Q): 0.471 -0.172 ----- 0.059 0.163 -0.005 RESID 13 (E): 1.243 0.043 ----- 0.347 -0.333 -0.189 RESID 14 (Y): 1.248 -0.127 ----- 0.253 -0.403 0.639 RESID 15 (S): -0.461 0.072 ----- -0.465 -0.725 0.002 RESID 16 (V): 2.868 -0.143 ----- 0.421 -0.358 0.252 RESID 17 (T): -1.024 -0.066 ----- 0.097 1.046 0.329 RESID 18 (T): -8.743 -0.075 ----- -0.347 -0.071 -1.470 RESID 19 (L): -0.429 0.184 ----- -0.880 -1.132 0.817 RESID 20 (S): 3.784 0.046 ----- 0.123 1.385 0.558 RESID 21 (E): -5.397 -0.299 ----- -0.314 1.447 -0.058 RESID 22 (D): -1.159 0.079 ----- -0.315 1.667 -0.551 RESID 23 (D): 1.392 -0.085 ----- 1.905 0.372 -0.659 RESID 24 (T): -0.827 0.562 ----- 1.022 1.647 1.838 RESID 25 (V): -1.656 -0.376 ----- 0.664 0.943 -0.695 RESID 26 (L): 1.541 -0.168 ----- 0.178 0.417 1.248 RESID 27 (D): -0.831 -0.164 ----- 1.464 0.080 -0.548 RESID 28 (L): 1.467 -0.048 ----- 0.499 -1.035 0.148 RESID 29 (K): -0.368 0.569 ----- -0.756 2.128 -0.073 RESID 30 (Q): 0.528 -0.098 ----- 1.129 -0.169 0.984 RESID 31 (F): 1.544 -0.075 ----- 1.258 -0.303 0.600 RESID 32 (L): 0.310 -0.411 ----- -0.499 -0.057 0.589 RESID 33 (K): 7.585 -0.078 ----- 1.007 0.194 -0.252 RESID 34 (T): 2.268 -0.332 ----- 2.031 0.043 0.155 RESID 35 (L): -2.812 -0.134 ----- -0.126 1.403 -0.947 RESID 36 (T): -4.355 -0.346 ----- 0.849 2.486 0.021 RESID 37 (G): 0.605 ----- ----- 1.115 ----- 0.560 RESID 38 (V): 2.805 -0.358 ----- 2.053 -1.733 -0.141 RESID 39 (L): 5.025 -0.432 ----- 1.090 0.527 0.364 RESID 40 (P): ----- -0.784 ----- 2.347 0.444 ----- RESID 41 (E): -3.381 -0.038 ----- 0.498 -0.369 1.111 RESID 42 (R): 2.307 -0.120 ----- -1.563 -0.794 0.364 RESID 43 (Q): 0.188 -0.520 ----- 1.794 -0.272 -0.774 RESID 44 (K): 1.688 -0.260 ----- 1.647 -0.662 -0.056 RESID 45 (L): 0.799 0.622 ----- -1.876 0.938 -0.026 RESID 46 (L): -1.154 -0.088 ----- -1.355 -0.032 0.691 RESID 47 (G): 1.339 ----- ----- 0.648 ----- -0.120 RESID 48 (L): 3.184 0.370 ----- -2.350 -0.768 0.133 RESID 49 (K): 7.563 0.283 ----- 0.982 2.744 1.384 RESID 50 (V): -2.161 -0.259 ----- 1.156 0.130 0.382 RESID 51 (K): 0.932 -0.157 ----- 0.396 -0.132 0.324 RESID 52 (G): -0.990 ----- ----- 0.691 ----- 0.308 RESID 53 (K): -0.529 0.178 ----- 0.601 1.317 -0.060 RESID 54 (P): ----- 0.161 ----- -0.346 0.338 ----- RESID 55 (A): 5.651 0.180 ----- -0.080 2.302 0.132 RESID 56 (E): 3.763 0.182 ----- -3.151 1.001 -0.509 RESID 57 (N): 4.510 -0.493 ----- 1.196 0.745 0.503 RESID 58 (D): -7.170 0.008 ----- -2.099 -0.241 -0.287 RESID 59 (V): 2.431 -0.413 ----- 1.638 -0.443 -0.157 RESID 60 (K): 1.148 -0.238 ----- 0.946 -0.883 0.149 RESID 61 (L): -0.536 -0.205 ----- -0.261 -0.994 0.623 RESID 62 (G): 1.330 ----- ----- 1.159 ----- 0.900 RESID 63 (A): -1.701 0.003 ----- -0.705 0.307 0.102 RESID 64 (L): -0.213 -0.070 ----- -0.195 -0.116 -0.355 RESID 65 (K): 1.073 -0.057 ----- 0.082 0.180 -0.046 RESID 66 (L): -1.257 -0.186 ----- 0.528 -0.252 0.804 RESID 67 (K): -1.290 0.100 ----- -1.588 -0.386 -0.204 RESID 68 (P): ----- -0.566 ----- -0.721 -0.004 ----- RESID 69 (N): -0.703 -0.685 ----- 1.493 -0.721 0.676 RESID 70 (T): -2.097 -0.155 ----- 1.199 0.555 0.015 RESID 71 (K): -0.981 0.159 ----- -0.074 -0.258 0.024 RESID 72 (I): 0.056 0.126 ----- 0.454 1.323 0.704 RESID 73 (M): -2.624 0.185 ----- -0.362 0.010 -0.359 RESID 74 (M): 3.188 0.343 ----- -0.230 1.089 0.185 RESID 75 (M): 0.422 0.049 ----- -0.130 1.546 0.777 RESID 76 (G): -1.157 ----- ----- 0.541 ----- -0.054 RESID 77 (T): -0.805 0.103 ----- 0.589 0.745 -0.010 RESID 78 (R): -2.111 -0.017 ----- 0.262 0.651 0.312 RESID 79 (E): 0.564 0.098 ----- -0.775 0.761 -0.242 RESID 80 (E): 5.605 -0.470 ----- 1.976 1.233 -0.796 DATA CS_STAT_INFO N RMS: 2.825 ppm Count: 75 Average Difference: -0.355 +/- 2.822 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 86 Average Difference: 0.056 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 79 Average Difference: -0.311 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 72 Average Difference: -0.308 +/- 0.914 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 75 Average Difference: -0.160 +/- 0.550 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 122.304 3.710 RESID 2 (A): HA 4.033 4.033 4.742 -0.709 RESID 2 (A): CA 53.215 53.215 51.156 2.059 RESID 2 (A): CB 19.376 19.376 20.453 -1.077 RESID 2 (A): H 8.410 8.410 8.290 0.120 RESID 3 (L): N 123.255 123.255 124.081 -0.826 RESID 3 (L): HA 4.646 4.646 4.588 0.058 RESID 3 (L): CA 51.817 51.817 52.078 -0.261 RESID 3 (L): CB 43.557 43.557 43.226 0.331 RESID 3 (L): H 8.271 8.271 8.356 -0.085 RESID 4 (P): HA 4.606 4.606 4.595 0.011 RESID 4 (P): CA 63.240 63.240 62.366 0.874 RESID 4 (P): CB 32.070 32.070 32.739 -0.669 RESID 5 (I): N 122.161 122.161 118.155 4.006 RESID 5 (I): HA 4.359 4.359 4.815 -0.456 RESID 5 (I): CA 60.833 60.833 60.494 0.339 RESID 5 (I): CB 43.943 43.943 42.763 1.180 RESID 5 (I): H 8.317 8.317 7.686 0.631 RESID 6 (I): N 125.649 125.649 125.910 -0.261 RESID 6 (I): HA 4.921 4.921 4.727 0.194 RESID 6 (I): CA 59.865 59.865 60.844 -0.979 RESID 6 (I): CB 40.264 40.264 40.410 -0.146 RESID 6 (I): H 8.408 8.408 8.704 -0.296 RESID 7 (V): N 125.741 125.741 126.944 -1.203 RESID 7 (V): HA 4.930 4.930 4.731 0.199 RESID 7 (V): CA 60.363 60.363 59.511 0.852 RESID 7 (V): CB 34.759 34.759 34.959 -0.200 RESID 7 (V): H 9.155 9.155 9.123 0.032 RESID 8 (K): N 128.098 128.098 128.721 -0.623 RESID 8 (K): HA 5.232 5.232 5.176 0.056 RESID 8 (K): CA 55.275 55.275 54.787 0.488 RESID 8 (K): CB 34.935 34.935 33.467 1.468 RESID 8 (K): H 9.174 9.174 8.693 0.481 RESID 9 (W): N 125.952 125.952 128.673 -2.721 RESID 9 (W): HA 5.185 5.185 4.885 0.300 RESID 9 (W): CA 57.734 57.734 56.791 0.943 RESID 9 (W): CB 31.561 31.561 30.779 0.782 RESID 9 (W): H 8.844 8.844 8.495 0.349 RESID 10 (G): N 117.044 117.044 116.286 0.758 RESID 10 (G): CA 47.101 47.101 45.187 1.914 RESID 10 (G): H 8.683 8.683 8.514 0.169 RESID 11 (G): N 109.364 109.364 110.120 -0.756 RESID 11 (G): CA 45.460 45.460 45.403 0.057 RESID 11 (G): H 8.600 8.600 8.191 0.409 RESID 12 (Q): N 119.388 119.388 118.929 0.459 RESID 12 (Q): HA 4.483 4.483 4.655 -0.172 RESID 12 (Q): CA 54.502 54.502 54.327 0.175 RESID 12 (Q): CB 32.178 32.178 31.896 0.282 RESID 12 (Q): H 7.865 7.865 7.862 0.003 RESID 13 (E): N 119.756 119.756 118.523 1.233 RESID 13 (E): HA 4.880 4.880 4.850 0.030 RESID 13 (E): CA 55.655 55.655 55.310 0.345 RESID 13 (E): CB 32.306 32.306 32.698 -0.392 RESID 13 (E): H 8.172 8.172 8.349 -0.177 RESID 14 (Y): N 122.812 122.812 121.423 1.389 RESID 14 (Y): HA 4.601 4.601 4.754 -0.153 RESID 14 (Y): CA 57.246 57.246 56.871 0.374 RESID 14 (Y): CB 40.544 40.544 41.281 -0.737 RESID 14 (Y): H 9.381 9.381 8.712 0.669 RESID 15 (S): N 118.339 118.339 119.607 -1.268 RESID 15 (S): HA 4.747 4.747 4.698 0.049 RESID 15 (S): CA 58.099 58.099 58.219 -0.120 RESID 15 (S): CB 63.394 63.394 63.994 -0.600 RESID 15 (S): H 8.802 8.802 8.698 0.104 RESID 16 (V): N 128.611 128.611 124.983 3.628 RESID 16 (V): HA 4.205 4.205 4.300 -0.095 RESID 16 (V): CA 62.344 62.344 62.036 0.308 RESID 16 (V): CB 32.528 32.528 32.457 0.071 RESID 16 (V): H 9.005 9.005 8.795 0.210 RESID 17 (T): N 116.170 116.170 116.981 -0.811 RESID 17 (T): HA 4.533 4.533 4.670 -0.137 RESID 17 (T): CA 62.331 62.331 61.948 0.383 RESID 17 (T): CB 70.040 70.040 69.297 0.743 RESID 17 (T): H 8.746 8.746 8.610 0.136 RESID 18 (T): N 107.517 107.517 116.061 -8.544 RESID 18 (T): HA 4.173 4.173 4.194 -0.021 RESID 18 (T): CA 61.772 61.772 62.425 -0.653 RESID 18 (T): CB 69.121 69.121 68.806 0.315 RESID 18 (T): H 6.812 6.812 8.107 -1.295 RESID 19 (L): N 123.019 123.019 122.537 0.482 RESID 19 (L): HA 4.583 4.583 4.262 0.321 RESID 19 (L): CA 54.180 54.180 54.986 -0.806 RESID 19 (L): CB 42.711 42.711 43.687 -0.976 RESID 19 (L): H 8.388 8.388 7.501 0.887 RESID 20 (S): N 117.870 117.870 113.755 4.115 RESID 20 (S): HA 4.863 4.863 4.782 0.081 RESID 20 (S): CA 56.832 56.832 56.447 0.385 RESID 20 (S): CB 67.845 67.845 66.090 1.755 RESID 20 (S): H 9.714 9.714 8.887 0.827 RESID 21 (E): N 116.130 116.130 121.751 -5.621 RESID 21 (E): HA 3.740 3.740 4.016 -0.276 RESID 21 (E): CA 59.134 59.134 59.638 -0.504 RESID 21 (E): CB 30.854 30.854 29.339 1.515 RESID 21 (E): H 8.491 8.491 8.526 -0.035 RESID 22 (D): N 115.741 115.741 118.439 -2.698 RESID 22 (D): HA 4.650 4.650 4.458 0.192 RESID 22 (D): CA 55.156 55.156 56.312 -1.156 RESID 22 (D): CB 42.579 42.579 41.147 1.432 RESID 22 (D): H 7.936 7.936 8.492 -0.556 RESID 23 (D): N 119.945 119.945 117.756 2.189 RESID 23 (D): HA 4.841 4.841 4.713 0.128 RESID 23 (D): CA 55.223 55.223 54.555 0.668 RESID 23 (D): CB 42.782 42.782 41.715 1.067 RESID 23 (D): H 7.313 7.313 7.747 -0.434 RESID 24 (T): N 107.918 107.918 109.035 -1.117 RESID 24 (T): HA 5.328 5.328 4.741 0.587 RESID 24 (T): CA 60.989 60.989 60.317 0.672 RESID 24 (T): CB 74.287 74.287 72.201 2.087 RESID 24 (T): H 9.630 9.630 7.766 1.864 RESID 25 (V): N 120.192 120.192 121.977 -1.785 RESID 25 (V): HA 3.334 3.334 3.604 -0.271 RESID 25 (V): CA 67.626 67.626 67.552 0.074 RESID 25 (V): CB 32.149 32.149 31.450 0.699 RESID 25 (V): H 8.260 8.260 8.690 -0.430 RESID 26 (L): N 119.941 119.941 117.706 2.235 RESID 26 (L): HA 3.872 3.872 4.043 -0.171 RESID 26 (L): CA 58.592 58.592 58.170 0.422 RESID 26 (L): CB 41.716 41.716 41.298 0.418 RESID 26 (L): H 8.523 8.523 7.710 0.813 RESID 27 (D): N 118.322 118.322 119.123 -0.801 RESID 27 (D): HA 4.273 4.273 4.447 -0.174 RESID 27 (D): CA 58.663 58.663 57.355 1.308 RESID 27 (D): CB 40.931 40.931 40.910 0.021 RESID 27 (D): H 7.581 7.581 7.469 0.112 RESID 28 (L): N 122.021 122.021 120.510 1.511 RESID 28 (L): HA 4.083 4.083 4.129 -0.046 RESID 28 (L): CA 58.772 58.772 58.056 0.716 RESID 28 (L): CB 41.225 41.225 42.285 -1.060 RESID 28 (L): H 7.837 7.837 7.658 0.179 RESID 29 (K): N 119.086 119.086 119.413 -0.327 RESID 29 (K): HA 4.520 4.520 3.940 0.580 RESID 29 (K): CA 59.787 59.787 60.678 -0.891 RESID 29 (K): CB 34.297 34.297 32.170 2.127 RESID 29 (K): H 8.467 8.467 8.469 -0.002 RESID 30 (Q): N 119.268 119.268 118.793 0.475 RESID 30 (Q): HA 3.932 3.932 4.013 -0.081 RESID 30 (Q): CA 59.663 59.663 58.644 1.019 RESID 30 (Q): CB 27.806 27.806 27.904 -0.098 RESID 30 (Q): H 9.049 9.049 8.152 0.897 RESID 31 (F): N 121.690 121.690 120.543 1.147 RESID 31 (F): HA 4.218 4.218 4.276 -0.058 RESID 31 (F): CA 61.967 61.967 60.970 0.997 RESID 31 (F): CB 39.374 39.374 39.447 -0.073 RESID 31 (F): H 8.039 8.039 7.454 0.585 RESID 32 (L): N 118.232 118.232 117.883 0.349 RESID 32 (L): HA 3.637 3.637 4.090 -0.453 RESID 32 (L): CA 57.708 57.708 58.228 -0.520 RESID 32 (L): CB 41.270 41.270 41.362 -0.092 RESID 32 (L): H 8.776 8.776 8.237 0.539 RESID 33 (K): N 125.920 125.920 119.029 6.891 RESID 33 (K): HA 3.802 3.802 3.815 -0.013 RESID 33 (K): CA 60.116 60.116 59.152 0.964 RESID 33 (K): CB 31.701 31.701 31.512 0.189 RESID 33 (K): H 8.237 8.237 8.529 -0.292 RESID 34 (T): N 114.544 114.544 111.983 2.561 RESID 34 (T): HA 3.773 3.773 4.065 -0.292 RESID 34 (T): CA 65.749 65.749 63.866 1.883 RESID 34 (T): CB 68.620 68.620 68.702 -0.082 RESID 34 (T): H 7.281 7.281 7.117 0.164 RESID 35 (L): N 117.590 117.590 120.392 -2.802 RESID 35 (L): HA 4.018 4.018 4.126 -0.108 RESID 35 (L): CA 57.015 57.015 57.107 -0.092 RESID 35 (L): CB 44.003 44.003 42.663 1.340 RESID 35 (L): H 6.752 6.752 7.703 -0.951 RESID 36 (T): N 104.865 104.865 109.225 -4.360 RESID 36 (T): HA 3.967 3.967 4.317 -0.350 RESID 36 (T): CA 62.756 62.756 61.912 0.844 RESID 36 (T): CB 72.343 72.343 69.839 2.504 RESID 36 (T): H 7.675 7.675 7.654 0.021 RESID 37 (G): N 109.795 109.795 109.444 0.351 RESID 37 (G): CA 45.559 45.559 44.718 0.841 RESID 37 (G): H 7.971 7.971 7.390 0.581 RESID 38 (V): N 122.557 122.557 119.390 3.167 RESID 38 (V): HA 3.638 3.638 3.969 -0.331 RESID 38 (V): CA 62.437 62.437 59.789 2.648 RESID 38 (V): CB 31.390 31.390 33.606 -2.216 RESID 38 (V): H 7.533 7.533 7.554 -0.021 RESID 39 (L): N 127.828 127.828 123.518 4.310 RESID 39 (L): HA 3.994 3.994 4.424 -0.430 RESID 39 (L): CA 54.437 54.437 53.323 1.114 RESID 39 (L): CB 40.557 40.557 40.167 0.390 RESID 39 (L): H 8.634 8.634 8.231 0.403 RESID 40 (P): HA 3.839 3.839 4.565 -0.726 RESID 40 (P): CA 66.989 66.989 64.709 2.280 RESID 40 (P): CB 32.322 32.322 31.974 0.348 RESID 41 (E): N 114.752 114.752 118.046 -3.294 RESID 41 (E): HA 4.071 4.071 4.069 0.002 RESID 41 (E): CA 58.938 58.938 58.619 0.319 RESID 41 (E): CB 28.824 28.824 29.478 -0.654 RESID 41 (E): H 9.746 9.746 8.653 1.093 RESID 42 (R): N 118.145 118.145 115.971 2.174 RESID 42 (R): HA 4.315 4.315 4.433 -0.118 RESID 42 (R): CA 55.448 55.448 56.797 -1.349 RESID 42 (R): CB 31.105 31.105 31.865 -0.760 RESID 42 (R): H 7.938 7.938 7.551 0.387 RESID 43 (Q): N 118.250 118.250 118.052 0.198 RESID 43 (Q): HA 4.251 4.251 4.778 -0.527 RESID 43 (Q): CA 56.537 56.537 54.682 1.855 RESID 43 (Q): CB 30.992 30.992 31.314 -0.322 RESID 43 (Q): H 7.034 7.034 7.818 -0.784 RESID 44 (K): N 122.693 122.693 121.014 1.679 RESID 44 (K): HA 4.464 4.464 4.721 -0.257 RESID 44 (K): CA 55.552 55.552 53.939 1.613 RESID 44 (K): CB 34.325 34.325 34.955 -0.630 RESID 44 (K): H 8.806 8.806 8.846 -0.040 RESID 45 (L): N 124.806 124.806 124.118 0.688 RESID 45 (L): HA 4.943 4.943 4.318 0.625 RESID 45 (L): CA 53.542 53.542 55.418 -1.876 RESID 45 (L): CB 41.821 41.821 40.829 0.992 RESID 45 (L): H 8.704 8.704 8.732 -0.028 RESID 46 (L): N 124.709 124.709 126.251 -1.542 RESID 46 (L): HA 4.358 4.358 4.441 -0.083 RESID 46 (L): CA 55.759 55.759 57.264 -1.505 RESID 46 (L): CB 42.526 42.526 42.551 -0.025 RESID 46 (L): H 8.751 8.751 8.021 0.730 RESID 47 (G): N 109.276 109.276 107.662 1.614 RESID 47 (G): CA 45.560 45.560 44.872 0.688 RESID 47 (G): H 8.300 8.300 8.427 -0.127 RESID 48 (L): N 119.707 119.707 116.435 3.272 RESID 48 (L): HA 4.590 4.590 4.184 0.406 RESID 48 (L): CA 53.945 53.945 56.498 -2.553 RESID 48 (L): CB 41.414 41.414 42.181 -0.767 RESID 48 (L): H 7.581 7.581 7.372 0.209 RESID 49 (K): N 124.527 124.527 117.836 6.691 RESID 49 (K): HA 4.852 4.852 4.597 0.255 RESID 49 (K): CA 55.663 55.663 54.979 0.684 RESID 49 (K): CB 37.581 37.581 34.561 3.020 RESID 49 (K): H 8.606 8.606 7.368 1.238 RESID 50 (V): N 119.184 119.184 121.401 -2.217 RESID 50 (V): HA 4.113 4.113 4.286 -0.173 RESID 50 (V): CA 61.865 61.865 61.166 0.699 RESID 50 (V): CB 34.734 34.734 35.523 -0.789 RESID 50 (V): H 8.799 8.799 8.652 0.147 RESID 51 (K): N 127.069 127.069 124.728 2.341 RESID 51 (K): HA 3.824 3.824 3.986 -0.162 RESID 51 (K): CA 57.407 57.407 56.922 0.485 RESID 51 (K): CB 30.655 30.655 30.781 -0.126 RESID 51 (K): H 9.451 9.451 9.127 0.325 RESID 52 (G): N 102.671 102.671 103.555 -0.884 RESID 52 (G): CA 45.810 45.810 45.081 0.729 RESID 52 (G): H 8.512 8.512 8.195 0.317 RESID 53 (K): N 121.307 121.307 122.053 -0.746 RESID 53 (K): HA 4.829 4.829 4.660 0.169 RESID 53 (K): CA 53.616 53.616 52.984 0.632 RESID 53 (K): CB 33.940 33.940 32.667 1.273 RESID 53 (K): H 7.781 7.781 7.837 -0.056 RESID 54 (P): HA 4.376 4.376 4.218 0.158 RESID 54 (P): CA 63.817 63.817 64.212 -0.395 RESID 54 (P): CB 32.151 32.151 31.790 0.362 RESID 55 (A): N 125.654 125.654 118.626 7.028 RESID 55 (A): HA 4.138 4.138 3.933 0.205 RESID 55 (A): CA 52.664 52.664 52.934 -0.270 RESID 55 (A): CB 20.044 20.044 17.928 2.116 RESID 55 (A): H 8.114 8.114 8.102 0.012 RESID 56 (E): N 122.313 122.313 118.171 4.142 RESID 56 (E): HA 4.215 4.215 4.056 0.159 RESID 56 (E): CA 56.089 56.089 59.218 -3.128 RESID 56 (E): CB 31.086 31.086 30.283 0.803 RESID 56 (E): H 8.179 8.179 8.594 -0.415 RESID 57 (N): N 115.140 115.140 110.040 5.100 RESID 57 (N): HA 4.229 4.229 4.706 -0.477 RESID 57 (N): CA 55.199 55.199 53.925 1.274 RESID 57 (N): CB 39.227 39.227 38.828 0.399 RESID 57 (N): H 8.504 8.504 7.968 0.536 RESID 58 (D): N 112.832 112.832 119.814 -6.982 RESID 58 (D): HA 4.488 4.488 4.564 -0.076 RESID 58 (D): CA 53.608 53.608 55.027 -1.419 RESID 58 (D): CB 40.304 40.304 40.448 -0.144 RESID 58 (D): H 8.198 8.198 8.616 -0.418 RESID 59 (V): N 122.073 122.073 119.033 3.040 RESID 59 (V): HA 3.593 3.593 4.132 -0.539 RESID 59 (V): CA 63.840 63.840 60.928 2.912 RESID 59 (V): CB 32.322 32.322 33.196 -0.874 RESID 59 (V): H 7.353 7.353 7.480 -0.127 RESID 60 (K): N 125.064 125.064 123.774 1.290 RESID 60 (K): HA 4.447 4.447 4.641 -0.194 RESID 60 (K): CA 56.185 56.185 55.205 0.980 RESID 60 (K): CB 33.105 33.105 33.876 -0.771 RESID 60 (K): H 8.339 8.339 8.305 0.034 RESID 61 (L): N 121.612 121.612 122.812 -1.200 RESID 61 (L): HA 3.776 3.776 4.023 -0.247 RESID 61 (L): CA 57.987 57.987 57.908 0.079 RESID 61 (L): CB 40.832 40.832 41.837 -1.005 RESID 61 (L): H 9.423 9.423 8.866 0.557 RESID 62 (G): N 104.008 104.008 103.420 0.588 RESID 62 (G): CA 46.772 46.772 45.714 1.058 RESID 62 (G): H 9.107 9.107 7.867 1.240 RESID 63 (A): N 122.025 122.025 122.487 -0.462 RESID 63 (A): HA 4.273 4.273 4.436 -0.163 RESID 63 (A): CA 53.421 53.421 53.227 0.195 RESID 63 (A): CB 18.816 18.816 19.008 -0.192 RESID 63 (A): H 7.755 7.755 7.648 0.107 RESID 64 (L): N 115.454 115.454 115.571 -0.117 RESID 64 (L): HA 4.068 4.068 4.269 -0.201 RESID 64 (L): CA 55.567 55.567 54.959 0.608 RESID 64 (L): CB 42.136 42.136 42.265 -0.129 RESID 64 (L): H 7.214 7.214 7.300 -0.086 RESID 65 (K): N 114.830 114.830 114.638 0.192 RESID 65 (K): HA 3.838 3.838 3.869 -0.031 RESID 65 (K): CA 56.737 56.737 56.613 0.124 RESID 65 (K): CB 29.307 29.307 29.302 0.005 RESID 65 (K): H 7.642 7.642 7.695 -0.053 RESID 66 (L): N 119.305 119.305 119.545 -0.240 RESID 66 (L): HA 4.163 4.163 4.312 -0.149 RESID 66 (L): CA 54.847 54.847 54.452 0.395 RESID 66 (L): CB 42.712 42.712 43.043 -0.331 RESID 66 (L): H 8.516 8.516 7.703 0.813 RESID 67 (K): N 121.480 121.480 122.930 -1.450 RESID 67 (K): HA 4.497 4.497 4.399 0.098 RESID 67 (K): CA 54.152 54.152 55.681 -1.528 RESID 67 (K): CB 31.999 31.999 32.315 -0.316 RESID 67 (K): H 7.955 7.955 8.121 -0.166 RESID 68 (P): HA 4.169 4.169 4.724 -0.555 RESID 68 (P): CA 64.389 64.389 65.025 -0.636 RESID 68 (P): CB 32.214 32.214 32.298 -0.084 RESID 69 (N): N 115.414 115.414 114.899 0.515 RESID 69 (N): HA 3.962 3.962 4.570 -0.608 RESID 69 (N): CA 55.021 55.021 53.642 1.379 RESID 69 (N): CB 37.047 37.047 37.668 -0.621 RESID 69 (N): H 8.966 8.966 8.124 0.842 RESID 70 (T): N 115.426 115.426 115.947 -0.521 RESID 70 (T): HA 3.949 3.949 4.065 -0.116 RESID 70 (T): CA 65.247 65.247 64.654 0.592 RESID 70 (T): CB 70.132 70.132 68.997 1.135 RESID 70 (T): H 7.712 7.712 7.755 -0.043 RESID 71 (K): N 124.603 124.603 124.491 0.112 RESID 71 (K): HA 5.179 5.179 5.186 -0.007 RESID 71 (K): CA 55.340 55.340 55.203 0.137 RESID 71 (K): CB 33.729 33.729 34.644 -0.915 RESID 71 (K): H 8.284 8.284 8.441 -0.157 RESID 72 (I): N 123.505 123.505 123.697 -0.192 RESID 72 (I): HA 4.511 4.511 4.387 0.124 RESID 72 (I): CA 59.636 59.636 59.193 0.443 RESID 72 (I): CB 40.827 40.827 39.483 1.344 RESID 72 (I): H 9.142 9.142 8.511 0.631 RESID 73 (M): N 123.090 123.090 125.768 -2.678 RESID 73 (M): HA 5.122 5.122 4.927 0.195 RESID 73 (M): CA 54.949 54.949 55.308 -0.359 RESID 73 (M): CB 35.143 35.143 35.068 0.075 RESID 73 (M): H 8.556 8.556 8.917 -0.361 RESID 74 (M): N 124.481 124.481 121.302 3.179 RESID 74 (M): HA 5.288 5.288 4.941 0.347 RESID 74 (M): CA 54.862 54.862 55.076 -0.214 RESID 74 (M): CB 36.294 36.294 35.150 1.145 RESID 74 (M): H 8.924 8.924 8.754 0.170 RESID 75 (M): N 123.963 123.963 123.492 0.471 RESID 75 (M): HA 5.093 5.093 5.035 0.058 RESID 75 (M): CA 54.265 54.265 54.398 -0.133 RESID 75 (M): CB 35.566 35.566 33.998 1.568 RESID 75 (M): H 9.112 9.112 8.310 0.802 RESID 76 (G): N 109.773 109.773 111.572 -1.799 RESID 76 (G): CA 45.901 45.901 45.353 0.548 RESID 76 (G): H 8.711 8.711 8.742 -0.031 RESID 77 (T): N 113.345 113.345 114.273 -0.928 RESID 77 (T): HA 4.787 4.787 4.711 0.076 RESID 77 (T): CA 60.728 60.728 60.344 0.384 RESID 77 (T): CB 71.481 71.481 70.988 0.493 RESID 77 (T): H 8.280 8.280 8.290 -0.010 RESID 78 (R): N 122.844 122.844 125.705 -2.861 RESID 78 (R): HA 4.148 4.148 4.281 -0.133 RESID 78 (R): CA 56.881 56.881 56.571 0.310 RESID 78 (R): CB 31.607 31.607 30.884 0.723 RESID 78 (R): H 8.852 8.852 8.501 0.351 RESID 79 (E): N 122.181 122.181 120.944 1.237 RESID 79 (E): HA 4.206 4.206 4.259 -0.053 RESID 79 (E): CA 57.007 57.007 56.596 0.411 RESID 79 (E): CB 30.764 30.764 30.237 0.527 RESID 79 (E): H 8.300 8.300 8.279 0.021 RESID 80 (E): N 126.965 126.965 118.927 8.038 RESID 80 (E): HA 4.049 4.049 4.451 -0.402 RESID 80 (E): CA 58.328 58.328 56.438 1.890 RESID 80 (E): CB 31.287 31.287 30.634 0.653 RESID 80 (E): H 8.015 8.015 8.895 -0.880 N HA C CA CB H RESID 3 (L): -0.826 0.058 ----- -0.261 0.331 -0.085 RESID 4 (P): ----- 0.011 ----- 0.874 -0.669 ----- RESID 5 (I): 4.006 -0.456 ----- 0.339 1.180 0.631 RESID 6 (I): -0.261 0.194 ----- -0.979 -0.146 -0.296 RESID 7 (V): -1.203 0.199 ----- 0.852 -0.200 0.032 RESID 8 (K): -0.623 0.056 ----- 0.488 1.468 0.481 RESID 9 (W): -2.721 0.300 ----- 0.943 0.782 0.349 RESID 10 (G): 0.758 ----- ----- 1.914 ----- 0.169 RESID 11 (G): -0.756 ----- ----- 0.057 ----- 0.409 RESID 12 (Q): 0.459 -0.172 ----- 0.175 0.282 0.003 RESID 13 (E): 1.233 0.030 ----- 0.345 -0.392 -0.177 RESID 14 (Y): 1.389 -0.153 ----- 0.374 -0.737 0.669 RESID 15 (S): -1.268 0.049 ----- -0.120 -0.600 0.104 RESID 16 (V): 3.628 -0.095 ----- 0.308 0.071 0.210 RESID 17 (T): -0.811 -0.137 ----- 0.383 0.743 0.136 RESID 18 (T): -8.544 -0.021 ----- -0.653 0.315 -1.295 RESID 19 (L): 0.482 0.321 ----- -0.806 -0.976 0.887 RESID 20 (S): 4.115 0.081 ----- 0.385 1.755 0.827 RESID 21 (E): -5.621 -0.276 ----- -0.504 1.515 -0.035 RESID 22 (D): -2.698 0.192 ----- -1.156 1.432 -0.556 RESID 23 (D): 2.189 0.128 ----- 0.668 1.067 -0.434 RESID 24 (T): -1.117 0.587 ----- 0.672 2.087 1.864 RESID 25 (V): -1.785 -0.271 ----- 0.074 0.699 -0.430 RESID 26 (L): 2.235 -0.171 ----- 0.422 0.418 0.813 RESID 27 (D): -0.801 -0.174 ----- 1.308 0.021 0.112 RESID 28 (L): 1.511 -0.046 ----- 0.716 -1.060 0.179 RESID 29 (K): -0.327 0.580 ----- -0.891 2.127 -0.002 RESID 30 (Q): 0.475 -0.081 ----- 1.019 -0.098 0.897 RESID 31 (F): 1.147 -0.058 ----- 0.997 -0.073 0.585 RESID 32 (L): 0.349 -0.453 ----- -0.520 -0.092 0.539 RESID 33 (K): 6.891 -0.013 ----- 0.964 0.189 -0.292 RESID 34 (T): 2.561 -0.292 ----- 1.883 -0.082 0.164 RESID 35 (L): -2.802 -0.108 ----- -0.092 1.340 -0.951 RESID 36 (T): -4.360 -0.350 ----- 0.844 2.504 0.021 RESID 37 (G): 0.351 ----- ----- 0.841 ----- 0.581 RESID 38 (V): 3.167 -0.331 ----- 2.648 -2.216 -0.021 RESID 39 (L): 4.310 -0.430 ----- 1.114 0.390 0.403 RESID 40 (P): ----- -0.726 ----- 2.280 0.348 ----- RESID 41 (E): -3.294 0.002 ----- 0.319 -0.654 1.093 RESID 42 (R): 2.174 -0.118 ----- -1.349 -0.760 0.387 RESID 43 (Q): 0.198 -0.527 ----- 1.855 -0.322 -0.784 RESID 44 (K): 1.679 -0.257 ----- 1.613 -0.630 -0.040 RESID 45 (L): 0.688 0.625 ----- -1.876 0.992 -0.028 RESID 46 (L): -1.542 -0.083 ----- -1.505 -0.025 0.730 RESID 47 (G): 1.614 ----- ----- 0.688 ----- -0.127 RESID 48 (L): 3.272 0.406 ----- -2.553 -0.767 0.209 RESID 49 (K): 6.691 0.255 ----- 0.684 3.020 1.238 RESID 50 (V): -2.217 -0.173 ----- 0.699 -0.789 0.147 RESID 51 (K): 2.341 -0.162 ----- 0.485 -0.126 0.325 RESID 52 (G): -0.884 ----- ----- 0.729 ----- 0.317 RESID 53 (K): -0.746 0.169 ----- 0.632 1.273 -0.056 RESID 54 (P): ----- 0.158 ----- -0.395 0.362 ----- RESID 55 (A): 7.028 0.205 ----- -0.270 2.116 0.012 RESID 56 (E): 4.142 0.159 ----- -3.128 0.803 -0.415 RESID 57 (N): 5.100 -0.477 ----- 1.274 0.399 0.536 RESID 58 (D): -6.982 -0.076 ----- -1.419 -0.144 -0.418 RESID 59 (V): 3.040 -0.539 ----- 2.912 -0.874 -0.127 RESID 60 (K): 1.290 -0.194 ----- 0.980 -0.771 0.034 RESID 61 (L): -1.200 -0.247 ----- 0.079 -1.005 0.557 RESID 62 (G): 0.588 ----- ----- 1.058 ----- 1.240 RESID 63 (A): -0.462 -0.163 ----- 0.195 -0.192 0.107 RESID 64 (L): -0.117 -0.201 ----- 0.608 -0.129 -0.086 RESID 65 (K): 0.192 -0.031 ----- 0.124 0.005 -0.053 RESID 66 (L): -0.240 -0.149 ----- 0.395 -0.331 0.813 RESID 67 (K): -1.450 0.098 ----- -1.528 -0.316 -0.166 RESID 68 (P): ----- -0.555 ----- -0.636 -0.084 ----- RESID 69 (N): 0.515 -0.608 ----- 1.379 -0.621 0.842 RESID 70 (T): -0.521 -0.116 ----- 0.592 1.135 -0.043 RESID 71 (K): 0.112 -0.007 ----- 0.137 -0.915 -0.157 RESID 72 (I): -0.192 0.124 ----- 0.443 1.344 0.631 RESID 73 (M): -2.678 0.195 ----- -0.359 0.075 -0.361 RESID 74 (M): 3.179 0.347 ----- -0.214 1.145 0.170 RESID 75 (M): 0.471 0.058 ----- -0.133 1.568 0.802 RESID 76 (G): -1.799 ----- ----- 0.548 ----- -0.031 RESID 77 (T): -0.928 0.076 ----- 0.384 0.493 -0.010 RESID 78 (R): -2.861 -0.133 ----- 0.310 0.723 0.351 RESID 79 (E): 1.237 -0.053 ----- 0.411 0.527 0.021 RESID 80 (E): 8.038 -0.402 ----- 1.890 0.653 -0.880 DATA CS_STAT_INFO N RMS: 2.970 ppm Count: 75 Average Difference: -0.452 +/- 2.955 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 86 Average Difference: 0.056 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 79 Average Difference: -0.329 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.009 ppm Count: 72 Average Difference: -0.275 +/- 0.978 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 75 Average Difference: -0.178 +/- 0.527 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 123.586 2.428 RESID 2 (A): HA 4.033 4.033 4.473 -0.440 RESID 2 (A): CA 53.215 53.215 51.603 1.612 RESID 2 (A): CB 19.376 19.376 19.814 -0.438 RESID 2 (A): H 8.410 8.410 8.238 0.172 RESID 3 (L): N 123.255 123.255 124.012 -0.757 RESID 3 (L): HA 4.646 4.646 4.574 0.072 RESID 3 (L): CA 51.817 51.817 52.611 -0.794 RESID 3 (L): CB 43.557 43.557 42.043 1.514 RESID 3 (L): H 8.271 8.271 8.427 -0.156 RESID 4 (P): HA 4.606 4.606 4.563 0.043 RESID 4 (P): CA 63.240 63.240 62.397 0.843 RESID 4 (P): CB 32.070 32.070 32.897 -0.827 RESID 5 (I): N 122.161 122.161 118.076 4.085 RESID 5 (I): HA 4.359 4.359 4.849 -0.490 RESID 5 (I): CA 60.833 60.833 60.447 0.386 RESID 5 (I): CB 43.943 43.943 42.726 1.217 RESID 5 (I): H 8.317 8.317 7.687 0.630 RESID 6 (I): N 125.649 125.649 126.313 -0.664 RESID 6 (I): HA 4.921 4.921 4.738 0.183 RESID 6 (I): CA 59.865 59.865 60.895 -1.030 RESID 6 (I): CB 40.264 40.264 40.370 -0.106 RESID 6 (I): H 8.408 8.408 8.497 -0.089 RESID 7 (V): N 125.741 125.741 126.976 -1.235 RESID 7 (V): HA 4.930 4.930 4.736 0.194 RESID 7 (V): CA 60.363 60.363 59.552 0.811 RESID 7 (V): CB 34.759 34.759 35.007 -0.248 RESID 7 (V): H 9.155 9.155 9.145 0.010 RESID 8 (K): N 128.098 128.098 128.731 -0.633 RESID 8 (K): HA 5.232 5.232 5.213 0.019 RESID 8 (K): CA 55.275 55.275 54.748 0.527 RESID 8 (K): CB 34.935 34.935 33.818 1.117 RESID 8 (K): H 9.174 9.174 8.842 0.332 RESID 9 (W): N 125.952 125.952 128.282 -2.330 RESID 9 (W): HA 5.185 5.185 4.898 0.287 RESID 9 (W): CA 57.734 57.734 56.831 0.903 RESID 9 (W): CB 31.561 31.561 31.277 0.284 RESID 9 (W): H 8.844 8.844 8.404 0.440 RESID 10 (G): N 117.044 117.044 116.306 0.738 RESID 10 (G): CA 47.101 47.101 45.193 1.908 RESID 10 (G): H 8.683 8.683 8.603 0.080 RESID 11 (G): N 109.364 109.364 110.248 -0.884 RESID 11 (G): CA 45.460 45.460 45.392 0.068 RESID 11 (G): H 8.600 8.600 8.151 0.449 RESID 12 (Q): N 119.388 119.388 118.837 0.551 RESID 12 (Q): HA 4.483 4.483 4.630 -0.147 RESID 12 (Q): CA 54.502 54.502 54.456 0.046 RESID 12 (Q): CB 32.178 32.178 32.057 0.121 RESID 12 (Q): H 7.865 7.865 7.868 -0.003 RESID 13 (E): N 119.756 119.756 118.603 1.153 RESID 13 (E): HA 4.880 4.880 4.833 0.047 RESID 13 (E): CA 55.655 55.655 55.384 0.271 RESID 13 (E): CB 32.306 32.306 32.560 -0.254 RESID 13 (E): H 8.172 8.172 8.387 -0.215 RESID 14 (Y): N 122.812 122.812 122.089 0.723 RESID 14 (Y): HA 4.601 4.601 4.784 -0.183 RESID 14 (Y): CA 57.246 57.246 56.829 0.417 RESID 14 (Y): CB 40.544 40.544 41.046 -0.502 RESID 14 (Y): H 9.381 9.381 8.892 0.489 RESID 15 (S): N 118.339 118.339 120.750 -2.411 RESID 15 (S): HA 4.747 4.747 4.547 0.200 RESID 15 (S): CA 58.099 58.099 58.351 -0.252 RESID 15 (S): CB 63.394 63.394 63.795 -0.401 RESID 15 (S): H 8.802 8.802 8.679 0.123 RESID 16 (V): N 128.611 128.611 125.709 2.902 RESID 16 (V): HA 4.205 4.205 4.334 -0.129 RESID 16 (V): CA 62.344 62.344 61.826 0.518 RESID 16 (V): CB 32.528 32.528 32.872 -0.344 RESID 16 (V): H 9.005 9.005 8.913 0.092 RESID 17 (T): N 116.170 116.170 117.538 -1.368 RESID 17 (T): HA 4.533 4.533 4.604 -0.071 RESID 17 (T): CA 62.331 62.331 61.882 0.449 RESID 17 (T): CB 70.040 70.040 68.567 1.474 RESID 17 (T): H 8.746 8.746 8.561 0.185 RESID 18 (T): N 107.517 107.517 115.962 -8.445 RESID 18 (T): HA 4.173 4.173 4.149 0.024 RESID 18 (T): CA 61.772 61.772 62.416 -0.644 RESID 18 (T): CB 69.121 69.121 68.900 0.221 RESID 18 (T): H 6.812 6.812 7.956 -1.144 RESID 19 (L): N 123.019 123.019 122.997 0.022 RESID 19 (L): HA 4.583 4.583 4.382 0.201 RESID 19 (L): CA 54.180 54.180 54.321 -0.140 RESID 19 (L): CB 42.711 42.711 43.049 -0.338 RESID 19 (L): H 8.388 8.388 7.758 0.630 RESID 20 (S): N 117.870 117.870 115.495 2.375 RESID 20 (S): HA 4.863 4.863 4.898 -0.035 RESID 20 (S): CA 56.832 56.832 56.550 0.283 RESID 20 (S): CB 67.845 67.845 66.698 1.147 RESID 20 (S): H 9.714 9.714 8.835 0.879 RESID 21 (E): N 116.130 116.130 121.873 -5.743 RESID 21 (E): HA 3.740 3.740 3.974 -0.234 RESID 21 (E): CA 59.134 59.134 59.685 -0.551 RESID 21 (E): CB 30.854 30.854 29.422 1.432 RESID 21 (E): H 8.491 8.491 8.971 -0.480 RESID 22 (D): N 115.741 115.741 118.112 -2.371 RESID 22 (D): HA 4.650 4.650 4.523 0.127 RESID 22 (D): CA 55.156 55.156 56.207 -1.051 RESID 22 (D): CB 42.579 42.579 41.053 1.526 RESID 22 (D): H 7.936 7.936 8.503 -0.567 RESID 23 (D): N 119.945 119.945 117.892 2.053 RESID 23 (D): HA 4.841 4.841 4.757 0.084 RESID 23 (D): CA 55.223 55.223 54.232 0.991 RESID 23 (D): CB 42.782 42.782 42.286 0.496 RESID 23 (D): H 7.313 7.313 7.988 -0.675 RESID 24 (T): N 107.918 107.918 108.630 -0.712 RESID 24 (T): HA 5.328 5.328 4.801 0.527 RESID 24 (T): CA 60.989 60.989 60.131 0.858 RESID 24 (T): CB 74.287 74.287 72.202 2.085 RESID 24 (T): H 9.630 9.630 7.853 1.777 RESID 25 (V): N 120.192 120.192 121.213 -1.021 RESID 25 (V): HA 3.334 3.334 3.740 -0.406 RESID 25 (V): CA 67.626 67.626 67.032 0.594 RESID 25 (V): CB 32.149 32.149 31.341 0.808 RESID 25 (V): H 8.260 8.260 8.611 -0.351 RESID 26 (L): N 119.941 119.941 117.979 1.962 RESID 26 (L): HA 3.872 3.872 4.020 -0.148 RESID 26 (L): CA 58.592 58.592 58.144 0.448 RESID 26 (L): CB 41.716 41.716 41.156 0.560 RESID 26 (L): H 8.523 8.523 7.380 1.143 RESID 27 (D): N 118.322 118.322 118.777 -0.455 RESID 27 (D): HA 4.273 4.273 4.414 -0.141 RESID 27 (D): CA 58.663 58.663 56.980 1.683 RESID 27 (D): CB 40.931 40.931 40.567 0.364 RESID 27 (D): H 7.581 7.581 8.315 -0.734 RESID 28 (L): N 122.021 122.021 120.302 1.719 RESID 28 (L): HA 4.083 4.083 4.211 -0.128 RESID 28 (L): CA 58.772 58.772 57.566 1.206 RESID 28 (L): CB 41.225 41.225 42.401 -1.176 RESID 28 (L): H 7.837 7.837 7.387 0.450 RESID 29 (K): N 119.086 119.086 119.943 -0.857 RESID 29 (K): HA 4.520 4.520 3.925 0.595 RESID 29 (K): CA 59.787 59.787 60.396 -0.609 RESID 29 (K): CB 34.297 34.297 32.123 2.174 RESID 29 (K): H 8.467 8.467 8.602 -0.135 RESID 30 (Q): N 119.268 119.268 118.086 1.182 RESID 30 (Q): HA 3.932 3.932 3.999 -0.067 RESID 30 (Q): CA 59.663 59.663 58.881 0.782 RESID 30 (Q): CB 27.806 27.806 27.934 -0.128 RESID 30 (Q): H 9.049 9.049 8.108 0.941 RESID 31 (F): N 121.690 121.690 120.374 1.316 RESID 31 (F): HA 4.218 4.218 4.286 -0.068 RESID 31 (F): CA 61.967 61.967 60.763 1.204 RESID 31 (F): CB 39.374 39.374 39.408 -0.034 RESID 31 (F): H 8.039 8.039 7.455 0.584 RESID 32 (L): N 118.232 118.232 118.049 0.183 RESID 32 (L): HA 3.637 3.637 3.921 -0.283 RESID 32 (L): CA 57.708 57.708 58.189 -0.481 RESID 32 (L): CB 41.270 41.270 41.288 -0.019 RESID 32 (L): H 8.776 8.776 8.439 0.337 RESID 33 (K): N 125.920 125.920 118.905 7.015 RESID 33 (K): HA 3.802 3.802 3.869 -0.067 RESID 33 (K): CA 60.116 60.116 59.127 0.990 RESID 33 (K): CB 31.701 31.701 31.500 0.201 RESID 33 (K): H 8.237 8.237 8.460 -0.223 RESID 34 (T): N 114.544 114.544 112.024 2.520 RESID 34 (T): HA 3.773 3.773 4.064 -0.291 RESID 34 (T): CA 65.749 65.749 63.875 1.874 RESID 34 (T): CB 68.620 68.620 68.713 -0.093 RESID 34 (T): H 7.281 7.281 7.075 0.206 RESID 35 (L): N 117.590 117.590 120.691 -3.101 RESID 35 (L): HA 4.018 4.018 4.098 -0.080 RESID 35 (L): CA 57.015 57.015 57.114 -0.099 RESID 35 (L): CB 44.003 44.003 42.549 1.454 RESID 35 (L): H 6.752 6.752 7.649 -0.897 RESID 36 (T): N 104.865 104.865 109.455 -4.590 RESID 36 (T): HA 3.967 3.967 4.312 -0.345 RESID 36 (T): CA 62.756 62.756 62.204 0.552 RESID 36 (T): CB 72.343 72.343 70.093 2.250 RESID 36 (T): H 7.675 7.675 7.618 0.057 RESID 37 (G): N 109.795 109.795 109.679 0.116 RESID 37 (G): CA 45.559 45.559 44.825 0.734 RESID 37 (G): H 7.971 7.971 7.371 0.600 RESID 38 (V): N 122.557 122.557 119.557 3.000 RESID 38 (V): HA 3.638 3.638 4.028 -0.390 RESID 38 (V): CA 62.437 62.437 59.765 2.672 RESID 38 (V): CB 31.390 31.390 33.693 -2.303 RESID 38 (V): H 7.533 7.533 7.110 0.423 RESID 39 (L): N 127.828 127.828 123.705 4.123 RESID 39 (L): HA 3.994 3.994 4.420 -0.426 RESID 39 (L): CA 54.437 54.437 53.477 0.960 RESID 39 (L): CB 40.557 40.557 40.304 0.252 RESID 39 (L): H 8.634 8.634 8.239 0.395 RESID 40 (P): HA 3.839 3.839 4.700 -0.861 RESID 40 (P): CA 66.989 66.989 64.726 2.263 RESID 40 (P): CB 32.322 32.322 31.970 0.352 RESID 41 (E): N 114.752 114.752 118.007 -3.255 RESID 41 (E): HA 4.071 4.071 4.072 -0.001 RESID 41 (E): CA 58.938 58.938 58.586 0.352 RESID 41 (E): CB 28.824 28.824 29.446 -0.622 RESID 41 (E): H 9.746 9.746 8.660 1.086 RESID 42 (R): N 118.145 118.145 115.854 2.291 RESID 42 (R): HA 4.315 4.315 4.421 -0.106 RESID 42 (R): CA 55.448 55.448 56.864 -1.415 RESID 42 (R): CB 31.105 31.105 31.905 -0.800 RESID 42 (R): H 7.938 7.938 7.534 0.404 RESID 43 (Q): N 118.250 118.250 118.302 -0.052 RESID 43 (Q): HA 4.251 4.251 4.733 -0.482 RESID 43 (Q): CA 56.537 56.537 54.567 1.970 RESID 43 (Q): CB 30.992 30.992 30.741 0.251 RESID 43 (Q): H 7.034 7.034 7.743 -0.709 RESID 44 (K): N 122.693 122.693 119.411 3.282 RESID 44 (K): HA 4.464 4.464 4.707 -0.243 RESID 44 (K): CA 55.552 55.552 54.771 0.781 RESID 44 (K): CB 34.325 34.325 34.742 -0.417 RESID 44 (K): H 8.806 8.806 8.908 -0.102 RESID 45 (L): N 124.806 124.806 124.031 0.775 RESID 45 (L): HA 4.943 4.943 4.251 0.692 RESID 45 (L): CA 53.542 53.542 55.174 -1.632 RESID 45 (L): CB 41.821 41.821 40.857 0.964 RESID 45 (L): H 8.704 8.704 8.606 0.098 RESID 46 (L): N 124.709 124.709 126.154 -1.445 RESID 46 (L): HA 4.358 4.358 4.356 0.002 RESID 46 (L): CA 55.759 55.759 56.968 -1.209 RESID 46 (L): CB 42.526 42.526 41.685 0.841 RESID 46 (L): H 8.751 8.751 7.874 0.877 RESID 47 (G): N 109.276 109.276 107.017 2.259 RESID 47 (G): CA 45.560 45.560 44.699 0.862 RESID 47 (G): H 8.300 8.300 8.383 -0.083 RESID 48 (L): N 119.707 119.707 117.390 2.317 RESID 48 (L): HA 4.590 4.590 4.181 0.409 RESID 48 (L): CA 53.945 53.945 56.531 -2.586 RESID 48 (L): CB 41.414 41.414 42.113 -0.699 RESID 48 (L): H 7.581 7.581 7.404 0.177 RESID 49 (K): N 124.527 124.527 117.519 7.008 RESID 49 (K): HA 4.852 4.852 4.560 0.292 RESID 49 (K): CA 55.663 55.663 54.901 0.762 RESID 49 (K): CB 37.581 37.581 34.375 3.206 RESID 49 (K): H 8.606 8.606 7.293 1.313 RESID 50 (V): N 119.184 119.184 122.291 -3.107 RESID 50 (V): HA 4.113 4.113 4.285 -0.172 RESID 50 (V): CA 61.865 61.865 60.245 1.619 RESID 50 (V): CB 34.734 34.734 35.120 -0.386 RESID 50 (V): H 8.799 8.799 8.756 0.043 RESID 51 (K): N 127.069 127.069 127.324 -0.255 RESID 51 (K): HA 3.824 3.824 4.000 -0.176 RESID 51 (K): CA 57.407 57.407 56.820 0.587 RESID 51 (K): CB 30.655 30.655 30.398 0.257 RESID 51 (K): H 9.451 9.451 9.065 0.386 RESID 52 (G): N 102.671 102.671 103.354 -0.683 RESID 52 (G): CA 45.810 45.810 45.095 0.715 RESID 52 (G): H 8.512 8.512 8.205 0.307 RESID 53 (K): N 121.307 121.307 122.045 -0.738 RESID 53 (K): HA 4.829 4.829 4.659 0.170 RESID 53 (K): CA 53.616 53.616 52.989 0.627 RESID 53 (K): CB 33.940 33.940 32.650 1.290 RESID 53 (K): H 7.781 7.781 7.819 -0.038 RESID 54 (P): HA 4.376 4.376 4.216 0.160 RESID 54 (P): CA 63.817 63.817 64.291 -0.474 RESID 54 (P): CB 32.151 32.151 31.845 0.306 RESID 55 (A): N 125.654 125.654 118.585 7.069 RESID 55 (A): HA 4.138 4.138 3.933 0.205 RESID 55 (A): CA 52.664 52.664 52.930 -0.266 RESID 55 (A): CB 20.044 20.044 17.895 2.149 RESID 55 (A): H 8.114 8.114 8.102 0.012 RESID 56 (E): N 122.313 122.313 118.204 4.109 RESID 56 (E): HA 4.215 4.215 4.045 0.170 RESID 56 (E): CA 56.089 56.089 59.279 -3.191 RESID 56 (E): CB 31.086 31.086 30.198 0.888 RESID 56 (E): H 8.179 8.179 8.622 -0.443 RESID 57 (N): N 115.140 115.140 110.214 4.926 RESID 57 (N): HA 4.229 4.229 4.685 -0.456 RESID 57 (N): CA 55.199 55.199 53.941 1.258 RESID 57 (N): CB 39.227 39.227 38.554 0.673 RESID 57 (N): H 8.504 8.504 7.948 0.556 RESID 58 (D): N 112.832 112.832 120.005 -7.173 RESID 58 (D): HA 4.488 4.488 4.530 -0.042 RESID 58 (D): CA 53.608 53.608 54.149 -0.541 RESID 58 (D): CB 40.304 40.304 40.776 -0.472 RESID 58 (D): H 8.198 8.198 8.551 -0.353 RESID 59 (V): N 122.073 122.073 118.485 3.588 RESID 59 (V): HA 3.593 3.593 4.119 -0.526 RESID 59 (V): CA 63.840 63.840 61.266 2.574 RESID 59 (V): CB 32.322 32.322 33.274 -0.952 RESID 59 (V): H 7.353 7.353 7.432 -0.079 RESID 60 (K): N 125.064 125.064 123.380 1.684 RESID 60 (K): HA 4.447 4.447 4.502 -0.055 RESID 60 (K): CA 56.185 56.185 55.500 0.685 RESID 60 (K): CB 33.105 33.105 33.643 -0.538 RESID 60 (K): H 8.339 8.339 8.347 -0.008 RESID 61 (L): N 121.612 121.612 122.741 -1.129 RESID 61 (L): HA 3.776 3.776 3.993 -0.217 RESID 61 (L): CA 57.987 57.987 57.947 0.040 RESID 61 (L): CB 40.832 40.832 41.716 -0.884 RESID 61 (L): H 9.423 9.423 8.894 0.529 RESID 62 (G): N 104.008 104.008 103.355 0.653 RESID 62 (G): CA 46.772 46.772 45.685 1.087 RESID 62 (G): H 9.107 9.107 7.970 1.137 RESID 63 (A): N 122.025 122.025 122.468 -0.443 RESID 63 (A): HA 4.273 4.273 4.432 -0.159 RESID 63 (A): CA 53.421 53.421 53.239 0.183 RESID 63 (A): CB 18.816 18.816 18.945 -0.129 RESID 63 (A): H 7.755 7.755 7.633 0.122 RESID 64 (L): N 115.454 115.454 115.496 -0.042 RESID 64 (L): HA 4.068 4.068 4.262 -0.194 RESID 64 (L): CA 55.567 55.567 54.983 0.584 RESID 64 (L): CB 42.136 42.136 42.274 -0.138 RESID 64 (L): H 7.214 7.214 7.294 -0.080 RESID 65 (K): N 114.830 114.830 114.697 0.133 RESID 65 (K): HA 3.838 3.838 3.884 -0.046 RESID 65 (K): CA 56.737 56.737 56.599 0.138 RESID 65 (K): CB 29.307 29.307 29.274 0.033 RESID 65 (K): H 7.642 7.642 7.720 -0.078 RESID 66 (L): N 119.305 119.305 119.649 -0.344 RESID 66 (L): HA 4.163 4.163 4.350 -0.187 RESID 66 (L): CA 54.847 54.847 54.387 0.460 RESID 66 (L): CB 42.712 42.712 43.208 -0.496 RESID 66 (L): H 8.516 8.516 7.783 0.733 RESID 67 (K): N 121.480 121.480 123.313 -1.833 RESID 67 (K): HA 4.497 4.497 4.424 0.073 RESID 67 (K): CA 54.152 54.152 54.927 -0.775 RESID 67 (K): CB 31.999 31.999 31.862 0.137 RESID 67 (K): H 7.955 7.955 8.169 -0.214 RESID 68 (P): HA 4.169 4.169 4.720 -0.551 RESID 68 (P): CA 64.389 64.389 65.059 -0.670 RESID 68 (P): CB 32.214 32.214 32.376 -0.162 RESID 69 (N): N 115.414 115.414 116.348 -0.934 RESID 69 (N): HA 3.962 3.962 4.649 -0.687 RESID 69 (N): CA 55.021 55.021 53.766 1.255 RESID 69 (N): CB 37.047 37.047 37.926 -0.879 RESID 69 (N): H 8.966 8.966 8.357 0.609 RESID 70 (T): N 115.426 115.426 117.426 -2.000 RESID 70 (T): HA 3.949 3.949 4.115 -0.166 RESID 70 (T): CA 65.247 65.247 64.052 1.195 RESID 70 (T): CB 70.132 70.132 69.558 0.574 RESID 70 (T): H 7.712 7.712 7.706 0.006 RESID 71 (K): N 124.603 124.603 125.677 -1.074 RESID 71 (K): HA 5.179 5.179 4.997 0.182 RESID 71 (K): CA 55.340 55.340 55.444 -0.103 RESID 71 (K): CB 33.729 33.729 33.934 -0.205 RESID 71 (K): H 8.284 8.284 8.267 0.017 RESID 72 (I): N 123.505 123.505 123.687 -0.182 RESID 72 (I): HA 4.511 4.511 4.387 0.124 RESID 72 (I): CA 59.636 59.636 59.245 0.391 RESID 72 (I): CB 40.827 40.827 39.509 1.318 RESID 72 (I): H 9.142 9.142 8.463 0.679 RESID 73 (M): N 123.090 123.090 125.679 -2.589 RESID 73 (M): HA 5.122 5.122 5.152 -0.030 RESID 73 (M): CA 54.949 54.949 55.072 -0.123 RESID 73 (M): CB 35.143 35.143 35.141 0.002 RESID 73 (M): H 8.556 8.556 8.870 -0.314 RESID 74 (M): N 124.481 124.481 121.160 3.321 RESID 74 (M): HA 5.288 5.288 4.834 0.454 RESID 74 (M): CA 54.862 54.862 54.945 -0.083 RESID 74 (M): CB 36.294 36.294 35.883 0.411 RESID 74 (M): H 8.924 8.924 8.746 0.178 RESID 75 (M): N 123.963 123.963 122.989 0.974 RESID 75 (M): HA 5.093 5.093 5.039 0.054 RESID 75 (M): CA 54.265 54.265 54.244 0.021 RESID 75 (M): CB 35.566 35.566 34.774 0.792 RESID 75 (M): H 9.112 9.112 8.319 0.793 RESID 76 (G): N 109.773 109.773 110.658 -0.885 RESID 76 (G): CA 45.901 45.901 45.102 0.799 RESID 76 (G): H 8.711 8.711 8.760 -0.049 RESID 77 (T): N 113.345 113.345 115.670 -2.325 RESID 77 (T): HA 4.787 4.787 4.684 0.103 RESID 77 (T): CA 60.728 60.728 60.339 0.389 RESID 77 (T): CB 71.481 71.481 70.006 1.475 RESID 77 (T): H 8.280 8.280 8.230 0.050 RESID 78 (R): N 122.844 122.844 127.293 -4.449 RESID 78 (R): HA 4.148 4.148 4.503 -0.355 RESID 78 (R): CA 56.881 56.881 55.147 1.734 RESID 78 (R): CB 31.607 31.607 31.295 0.312 RESID 78 (R): H 8.852 8.852 8.370 0.482 RESID 79 (E): N 122.181 122.181 122.243 -0.062 RESID 79 (E): HA 4.206 4.206 4.193 0.013 RESID 79 (E): CA 57.007 57.007 56.395 0.612 RESID 79 (E): CB 30.764 30.764 30.093 0.671 RESID 79 (E): H 8.300 8.300 8.485 -0.185 RESID 80 (E): N 126.965 126.965 120.335 6.630 RESID 80 (E): HA 4.049 4.049 4.443 -0.394 RESID 80 (E): CA 58.328 58.328 56.287 2.041 RESID 80 (E): CB 31.287 31.287 29.119 2.168 RESID 80 (E): H 8.015 8.015 8.657 -0.642 N HA C CA CB H RESID 3 (L): -0.757 0.072 ----- -0.794 1.514 -0.156 RESID 4 (P): ----- 0.043 ----- 0.843 -0.827 ----- RESID 5 (I): 4.085 -0.490 ----- 0.386 1.217 0.630 RESID 6 (I): -0.664 0.183 ----- -1.030 -0.106 -0.089 RESID 7 (V): -1.235 0.194 ----- 0.811 -0.248 0.010 RESID 8 (K): -0.633 0.019 ----- 0.527 1.117 0.332 RESID 9 (W): -2.330 0.287 ----- 0.903 0.284 0.440 RESID 10 (G): 0.738 ----- ----- 1.908 ----- 0.080 RESID 11 (G): -0.884 ----- ----- 0.068 ----- 0.449 RESID 12 (Q): 0.551 -0.147 ----- 0.046 0.121 -0.003 RESID 13 (E): 1.153 0.047 ----- 0.271 -0.254 -0.215 RESID 14 (Y): 0.723 -0.183 ----- 0.417 -0.502 0.489 RESID 15 (S): -2.411 0.200 ----- -0.252 -0.401 0.123 RESID 16 (V): 2.902 -0.129 ----- 0.518 -0.344 0.092 RESID 17 (T): -1.368 -0.071 ----- 0.449 1.474 0.185 RESID 18 (T): -8.445 0.024 ----- -0.644 0.221 -1.144 RESID 19 (L): 0.022 0.201 ----- -0.140 -0.338 0.630 RESID 20 (S): 2.375 -0.035 ----- 0.283 1.147 0.879 RESID 21 (E): -5.743 -0.234 ----- -0.551 1.432 -0.480 RESID 22 (D): -2.371 0.127 ----- -1.051 1.526 -0.567 RESID 23 (D): 2.053 0.084 ----- 0.991 0.496 -0.675 RESID 24 (T): -0.712 0.527 ----- 0.858 2.085 1.777 RESID 25 (V): -1.021 -0.406 ----- 0.594 0.808 -0.351 RESID 26 (L): 1.962 -0.148 ----- 0.448 0.560 1.143 RESID 27 (D): -0.455 -0.141 ----- 1.683 0.364 -0.734 RESID 28 (L): 1.719 -0.128 ----- 1.206 -1.176 0.450 RESID 29 (K): -0.857 0.595 ----- -0.609 2.174 -0.135 RESID 30 (Q): 1.182 -0.067 ----- 0.782 -0.128 0.941 RESID 31 (F): 1.316 -0.068 ----- 1.204 -0.034 0.584 RESID 32 (L): 0.183 -0.283 ----- -0.481 -0.019 0.337 RESID 33 (K): 7.015 -0.067 ----- 0.990 0.201 -0.223 RESID 34 (T): 2.520 -0.291 ----- 1.874 -0.093 0.206 RESID 35 (L): -3.101 -0.080 ----- -0.099 1.454 -0.897 RESID 36 (T): -4.590 -0.345 ----- 0.552 2.250 0.057 RESID 37 (G): 0.116 ----- ----- 0.734 ----- 0.600 RESID 38 (V): 3.000 -0.390 ----- 2.672 -2.303 0.423 RESID 39 (L): 4.123 -0.426 ----- 0.960 0.252 0.395 RESID 40 (P): ----- -0.861 ----- 2.263 0.352 ----- RESID 41 (E): -3.255 -0.001 ----- 0.352 -0.622 1.086 RESID 42 (R): 2.291 -0.106 ----- -1.415 -0.800 0.404 RESID 43 (Q): -0.052 -0.482 ----- 1.970 0.251 -0.709 RESID 44 (K): 3.282 -0.243 ----- 0.781 -0.417 -0.102 RESID 45 (L): 0.775 0.692 ----- -1.632 0.964 0.098 RESID 46 (L): -1.445 0.002 ----- -1.209 0.841 0.877 RESID 47 (G): 2.259 ----- ----- 0.862 ----- -0.083 RESID 48 (L): 2.317 0.409 ----- -2.586 -0.699 0.177 RESID 49 (K): 7.008 0.292 ----- 0.762 3.206 1.313 RESID 50 (V): -3.107 -0.172 ----- 1.619 -0.386 0.043 RESID 51 (K): -0.255 -0.176 ----- 0.587 0.257 0.386 RESID 52 (G): -0.683 ----- ----- 0.715 ----- 0.307 RESID 53 (K): -0.738 0.170 ----- 0.627 1.290 -0.038 RESID 54 (P): ----- 0.160 ----- -0.474 0.306 ----- RESID 55 (A): 7.069 0.205 ----- -0.266 2.149 0.012 RESID 56 (E): 4.109 0.170 ----- -3.191 0.888 -0.443 RESID 57 (N): 4.926 -0.456 ----- 1.258 0.673 0.556 RESID 58 (D): -7.173 -0.042 ----- -0.541 -0.472 -0.353 RESID 59 (V): 3.588 -0.526 ----- 2.574 -0.952 -0.079 RESID 60 (K): 1.684 -0.055 ----- 0.685 -0.538 -0.008 RESID 61 (L): -1.129 -0.217 ----- 0.040 -0.884 0.529 RESID 62 (G): 0.653 ----- ----- 1.087 ----- 1.137 RESID 63 (A): -0.443 -0.159 ----- 0.183 -0.129 0.122 RESID 64 (L): -0.042 -0.194 ----- 0.584 -0.138 -0.080 RESID 65 (K): 0.133 -0.046 ----- 0.138 0.033 -0.078 RESID 66 (L): -0.344 -0.187 ----- 0.460 -0.496 0.733 RESID 67 (K): -1.833 0.073 ----- -0.775 0.137 -0.214 RESID 68 (P): ----- -0.551 ----- -0.670 -0.162 ----- RESID 69 (N): -0.934 -0.687 ----- 1.255 -0.879 0.609 RESID 70 (T): -2.000 -0.166 ----- 1.195 0.574 0.006 RESID 71 (K): -1.074 0.182 ----- -0.103 -0.205 0.017 RESID 72 (I): -0.182 0.124 ----- 0.391 1.318 0.679 RESID 73 (M): -2.589 -0.030 ----- -0.123 0.002 -0.314 RESID 74 (M): 3.321 0.454 ----- -0.083 0.411 0.178 RESID 75 (M): 0.974 0.054 ----- 0.021 0.792 0.793 RESID 76 (G): -0.885 ----- ----- 0.799 ----- -0.049 RESID 77 (T): -2.325 0.103 ----- 0.389 1.475 0.050 RESID 78 (R): -4.449 -0.355 ----- 1.734 0.312 0.482 RESID 79 (E): -0.062 0.013 ----- 0.612 0.671 -0.185 RESID 80 (E): 6.630 -0.394 ----- 2.041 2.168 -0.642 DATA CS_STAT_INFO N RMS: 2.951 ppm Count: 75 Average Difference: -0.248 +/- 2.960 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 86 Average Difference: 0.049 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 79 Average Difference: -0.403 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 72 Average Difference: -0.344 +/- 0.963 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 75 Average Difference: -0.173 +/- 0.527 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 123.932 2.082 RESID 2 (A): HA 4.033 4.033 4.463 -0.430 RESID 2 (A): CA 53.215 53.215 51.860 1.355 RESID 2 (A): CB 19.376 19.376 19.381 -0.005 RESID 2 (A): H 8.410 8.410 8.195 0.215 RESID 3 (L): N 123.255 123.255 124.717 -1.462 RESID 3 (L): HA 4.646 4.646 4.732 -0.086 RESID 3 (L): CA 51.817 51.817 51.510 0.307 RESID 3 (L): CB 43.557 43.557 43.479 0.078 RESID 3 (L): H 8.271 8.271 8.236 0.035 RESID 4 (P): HA 4.606 4.606 4.629 -0.023 RESID 4 (P): CA 63.240 63.240 62.390 0.850 RESID 4 (P): CB 32.070 32.070 32.968 -0.898 RESID 5 (I): N 122.161 122.161 118.200 3.961 RESID 5 (I): HA 4.359 4.359 4.830 -0.471 RESID 5 (I): CA 60.833 60.833 60.523 0.310 RESID 5 (I): CB 43.943 43.943 42.667 1.276 RESID 5 (I): H 8.317 8.317 7.710 0.607 RESID 6 (I): N 125.649 125.649 126.184 -0.535 RESID 6 (I): HA 4.921 4.921 4.779 0.142 RESID 6 (I): CA 59.865 59.865 60.630 -0.765 RESID 6 (I): CB 40.264 40.264 40.255 0.009 RESID 6 (I): H 8.408 8.408 8.600 -0.192 RESID 7 (V): N 125.741 125.741 126.118 -0.377 RESID 7 (V): HA 4.930 4.930 4.739 0.191 RESID 7 (V): CA 60.363 60.363 60.207 0.156 RESID 7 (V): CB 34.759 34.759 34.430 0.329 RESID 7 (V): H 9.155 9.155 9.150 0.005 RESID 8 (K): N 128.098 128.098 128.502 -0.404 RESID 8 (K): HA 5.232 5.232 5.211 0.021 RESID 8 (K): CA 55.275 55.275 54.767 0.508 RESID 8 (K): CB 34.935 34.935 33.759 1.176 RESID 8 (K): H 9.174 9.174 8.888 0.286 RESID 9 (W): N 125.952 125.952 128.525 -2.573 RESID 9 (W): HA 5.185 5.185 4.901 0.284 RESID 9 (W): CA 57.734 57.734 56.841 0.893 RESID 9 (W): CB 31.561 31.561 31.189 0.372 RESID 9 (W): H 8.844 8.844 8.396 0.448 RESID 10 (G): N 117.044 117.044 116.385 0.659 RESID 10 (G): CA 47.101 47.101 44.925 2.175 RESID 10 (G): H 8.683 8.683 8.477 0.206 RESID 11 (G): N 109.364 109.364 109.571 -0.207 RESID 11 (G): CA 45.460 45.460 45.341 0.119 RESID 11 (G): H 8.600 8.600 8.134 0.466 RESID 12 (Q): N 119.388 119.388 118.860 0.528 RESID 12 (Q): HA 4.483 4.483 4.613 -0.130 RESID 12 (Q): CA 54.502 54.502 54.582 -0.080 RESID 12 (Q): CB 32.178 32.178 32.139 0.039 RESID 12 (Q): H 7.865 7.865 7.876 -0.011 RESID 13 (E): N 119.756 119.756 118.534 1.222 RESID 13 (E): HA 4.880 4.880 4.861 0.019 RESID 13 (E): CA 55.655 55.655 55.305 0.350 RESID 13 (E): CB 32.306 32.306 32.550 -0.244 RESID 13 (E): H 8.172 8.172 8.372 -0.200 RESID 14 (Y): N 122.812 122.812 121.957 0.855 RESID 14 (Y): HA 4.601 4.601 4.789 -0.188 RESID 14 (Y): CA 57.246 57.246 56.866 0.380 RESID 14 (Y): CB 40.544 40.544 41.282 -0.739 RESID 14 (Y): H 9.381 9.381 8.819 0.562 RESID 15 (S): N 118.339 118.339 119.293 -0.954 RESID 15 (S): HA 4.747 4.747 4.582 0.165 RESID 15 (S): CA 58.099 58.099 58.037 0.062 RESID 15 (S): CB 63.394 63.394 63.823 -0.429 RESID 15 (S): H 8.802 8.802 8.662 0.140 RESID 16 (V): N 128.611 128.611 124.493 4.118 RESID 16 (V): HA 4.205 4.205 4.363 -0.158 RESID 16 (V): CA 62.344 62.344 62.306 0.038 RESID 16 (V): CB 32.528 32.528 32.520 0.008 RESID 16 (V): H 9.005 9.005 8.881 0.124 RESID 17 (T): N 116.170 116.170 118.618 -2.448 RESID 17 (T): HA 4.533 4.533 4.651 -0.118 RESID 17 (T): CA 62.331 62.331 61.828 0.503 RESID 17 (T): CB 70.040 70.040 69.124 0.916 RESID 17 (T): H 8.746 8.746 8.644 0.102 RESID 18 (T): N 107.517 107.517 116.496 -8.979 RESID 18 (T): HA 4.173 4.173 4.152 0.021 RESID 18 (T): CA 61.772 61.772 62.586 -0.814 RESID 18 (T): CB 69.121 69.121 69.080 0.041 RESID 18 (T): H 6.812 6.812 8.321 -1.509 RESID 19 (L): N 123.019 123.019 123.367 -0.348 RESID 19 (L): HA 4.583 4.583 4.337 0.246 RESID 19 (L): CA 54.180 54.180 54.334 -0.154 RESID 19 (L): CB 42.711 42.711 42.922 -0.211 RESID 19 (L): H 8.388 8.388 7.847 0.541 RESID 20 (S): N 117.870 117.870 115.200 2.670 RESID 20 (S): HA 4.863 4.863 4.834 0.029 RESID 20 (S): CA 56.832 56.832 56.991 -0.159 RESID 20 (S): CB 67.845 67.845 66.594 1.251 RESID 20 (S): H 9.714 9.714 8.748 0.966 RESID 21 (E): N 116.130 116.130 122.011 -5.881 RESID 21 (E): HA 3.740 3.740 3.946 -0.206 RESID 21 (E): CA 59.134 59.134 60.045 -0.911 RESID 21 (E): CB 30.854 30.854 29.280 1.574 RESID 21 (E): H 8.491 8.491 8.811 -0.320 RESID 22 (D): N 115.741 115.741 117.869 -2.128 RESID 22 (D): HA 4.650 4.650 4.466 0.184 RESID 22 (D): CA 55.156 55.156 55.669 -0.513 RESID 22 (D): CB 42.579 42.579 40.758 1.821 RESID 22 (D): H 7.936 7.936 8.362 -0.426 RESID 23 (D): N 119.945 119.945 118.797 1.148 RESID 23 (D): HA 4.841 4.841 4.789 0.052 RESID 23 (D): CA 55.223 55.223 53.972 1.251 RESID 23 (D): CB 42.782 42.782 42.212 0.570 RESID 23 (D): H 7.313 7.313 8.194 -0.881 RESID 24 (T): N 107.918 107.918 109.308 -1.390 RESID 24 (T): HA 5.328 5.328 4.835 0.493 RESID 24 (T): CA 60.989 60.989 60.269 0.720 RESID 24 (T): CB 74.287 74.287 71.743 2.544 RESID 24 (T): H 9.630 9.630 7.844 1.786 RESID 25 (V): N 120.192 120.192 121.346 -1.154 RESID 25 (V): HA 3.334 3.334 3.739 -0.405 RESID 25 (V): CA 67.626 67.626 67.209 0.417 RESID 25 (V): CB 32.149 32.149 31.631 0.518 RESID 25 (V): H 8.260 8.260 8.430 -0.170 RESID 26 (L): N 119.941 119.941 118.459 1.482 RESID 26 (L): HA 3.872 3.872 3.997 -0.125 RESID 26 (L): CA 58.592 58.592 58.206 0.386 RESID 26 (L): CB 41.716 41.716 41.205 0.512 RESID 26 (L): H 8.523 8.523 7.312 1.211 RESID 27 (D): N 118.322 118.322 118.819 -0.497 RESID 27 (D): HA 4.273 4.273 4.413 -0.140 RESID 27 (D): CA 58.663 58.663 56.983 1.680 RESID 27 (D): CB 40.931 40.931 40.555 0.376 RESID 27 (D): H 7.581 7.581 8.333 -0.752 RESID 28 (L): N 122.021 122.021 120.270 1.751 RESID 28 (L): HA 4.083 4.083 4.219 -0.136 RESID 28 (L): CA 58.772 58.772 57.555 1.217 RESID 28 (L): CB 41.225 41.225 42.403 -1.178 RESID 28 (L): H 7.837 7.837 7.358 0.479 RESID 29 (K): N 119.086 119.086 119.726 -0.640 RESID 29 (K): HA 4.520 4.520 3.942 0.578 RESID 29 (K): CA 59.787 59.787 60.704 -0.917 RESID 29 (K): CB 34.297 34.297 32.195 2.102 RESID 29 (K): H 8.467 8.467 8.622 -0.155 RESID 30 (Q): N 119.268 119.268 118.057 1.211 RESID 30 (Q): HA 3.932 3.932 4.032 -0.100 RESID 30 (Q): CA 59.663 59.663 58.670 0.993 RESID 30 (Q): CB 27.806 27.806 28.007 -0.201 RESID 30 (Q): H 9.049 9.049 8.045 1.004 RESID 31 (F): N 121.690 121.690 120.283 1.407 RESID 31 (F): HA 4.218 4.218 4.301 -0.083 RESID 31 (F): CA 61.967 61.967 60.471 1.496 RESID 31 (F): CB 39.374 39.374 39.612 -0.238 RESID 31 (F): H 8.039 8.039 7.431 0.608 RESID 32 (L): N 118.232 118.232 118.027 0.205 RESID 32 (L): HA 3.637 3.637 3.877 -0.240 RESID 32 (L): CA 57.708 57.708 58.138 -0.430 RESID 32 (L): CB 41.270 41.270 41.271 -0.001 RESID 32 (L): H 8.776 8.776 8.400 0.376 RESID 33 (K): N 125.920 125.920 118.839 7.081 RESID 33 (K): HA 3.802 3.802 3.788 0.014 RESID 33 (K): CA 60.116 60.116 59.111 1.005 RESID 33 (K): CB 31.701 31.701 31.473 0.228 RESID 33 (K): H 8.237 8.237 8.462 -0.225 RESID 34 (T): N 114.544 114.544 112.052 2.492 RESID 34 (T): HA 3.773 3.773 4.057 -0.284 RESID 34 (T): CA 65.749 65.749 63.851 1.898 RESID 34 (T): CB 68.620 68.620 68.723 -0.103 RESID 34 (T): H 7.281 7.281 7.061 0.220 RESID 35 (L): N 117.590 117.590 120.692 -3.102 RESID 35 (L): HA 4.018 4.018 4.094 -0.076 RESID 35 (L): CA 57.015 57.015 57.097 -0.082 RESID 35 (L): CB 44.003 44.003 42.537 1.466 RESID 35 (L): H 6.752 6.752 7.633 -0.881 RESID 36 (T): N 104.865 104.865 110.030 -5.165 RESID 36 (T): HA 3.967 3.967 4.304 -0.337 RESID 36 (T): CA 62.756 62.756 62.215 0.541 RESID 36 (T): CB 72.343 72.343 70.160 2.183 RESID 36 (T): H 7.675 7.675 7.607 0.068 RESID 37 (G): N 109.795 109.795 109.558 0.237 RESID 37 (G): CA 45.559 45.559 44.423 1.136 RESID 37 (G): H 7.971 7.971 7.375 0.596 RESID 38 (V): N 122.557 122.557 119.707 2.850 RESID 38 (V): HA 3.638 3.638 3.982 -0.344 RESID 38 (V): CA 62.437 62.437 60.352 2.085 RESID 38 (V): CB 31.390 31.390 33.138 -1.748 RESID 38 (V): H 7.533 7.533 7.464 0.069 RESID 39 (L): N 127.828 127.828 123.032 4.796 RESID 39 (L): HA 3.994 3.994 4.440 -0.446 RESID 39 (L): CA 54.437 54.437 53.493 0.944 RESID 39 (L): CB 40.557 40.557 40.184 0.373 RESID 39 (L): H 8.634 8.634 8.250 0.384 RESID 40 (P): HA 3.839 3.839 4.614 -0.775 RESID 40 (P): CA 66.989 66.989 64.651 2.338 RESID 40 (P): CB 32.322 32.322 31.879 0.443 RESID 41 (E): N 114.752 114.752 118.032 -3.280 RESID 41 (E): HA 4.071 4.071 4.105 -0.034 RESID 41 (E): CA 58.938 58.938 58.532 0.406 RESID 41 (E): CB 28.824 28.824 29.242 -0.418 RESID 41 (E): H 9.746 9.746 8.602 1.144 RESID 42 (R): N 118.145 118.145 115.849 2.296 RESID 42 (R): HA 4.315 4.315 4.460 -0.145 RESID 42 (R): CA 55.448 55.448 56.829 -1.381 RESID 42 (R): CB 31.105 31.105 31.788 -0.683 RESID 42 (R): H 7.938 7.938 7.580 0.358 RESID 43 (Q): N 118.250 118.250 118.055 0.195 RESID 43 (Q): HA 4.251 4.251 4.757 -0.506 RESID 43 (Q): CA 56.537 56.537 54.684 1.853 RESID 43 (Q): CB 30.992 30.992 31.300 -0.308 RESID 43 (Q): H 7.034 7.034 7.825 -0.791 RESID 44 (K): N 122.693 122.693 120.909 1.784 RESID 44 (K): HA 4.464 4.464 4.719 -0.255 RESID 44 (K): CA 55.552 55.552 53.921 1.631 RESID 44 (K): CB 34.325 34.325 34.943 -0.618 RESID 44 (K): H 8.806 8.806 8.842 -0.036 RESID 45 (L): N 124.806 124.806 124.583 0.223 RESID 45 (L): HA 4.943 4.943 4.289 0.654 RESID 45 (L): CA 53.542 53.542 55.218 -1.676 RESID 45 (L): CB 41.821 41.821 40.894 0.927 RESID 45 (L): H 8.704 8.704 8.769 -0.065 RESID 46 (L): N 124.709 124.709 126.340 -1.631 RESID 46 (L): HA 4.358 4.358 4.359 -0.001 RESID 46 (L): CA 55.759 55.759 56.930 -1.171 RESID 46 (L): CB 42.526 42.526 41.641 0.885 RESID 46 (L): H 8.751 8.751 7.873 0.878 RESID 47 (G): N 109.276 109.276 107.042 2.234 RESID 47 (G): CA 45.560 45.560 44.710 0.850 RESID 47 (G): H 8.300 8.300 8.390 -0.090 RESID 48 (L): N 119.707 119.707 117.291 2.416 RESID 48 (L): HA 4.590 4.590 4.187 0.403 RESID 48 (L): CA 53.945 53.945 56.532 -2.587 RESID 48 (L): CB 41.414 41.414 42.128 -0.714 RESID 48 (L): H 7.581 7.581 7.394 0.187 RESID 49 (K): N 124.527 124.527 118.454 6.073 RESID 49 (K): HA 4.852 4.852 4.595 0.257 RESID 49 (K): CA 55.663 55.663 54.984 0.679 RESID 49 (K): CB 37.581 37.581 34.459 3.122 RESID 49 (K): H 8.606 8.606 7.355 1.251 RESID 50 (V): N 119.184 119.184 122.003 -2.819 RESID 50 (V): HA 4.113 4.113 4.250 -0.137 RESID 50 (V): CA 61.865 61.865 60.241 1.624 RESID 50 (V): CB 34.734 34.734 35.311 -0.577 RESID 50 (V): H 8.799 8.799 8.704 0.095 RESID 51 (K): N 127.069 127.069 125.908 1.161 RESID 51 (K): HA 3.824 3.824 3.986 -0.162 RESID 51 (K): CA 57.407 57.407 56.823 0.584 RESID 51 (K): CB 30.655 30.655 30.493 0.162 RESID 51 (K): H 9.451 9.451 9.124 0.327 RESID 52 (G): N 102.671 102.671 103.326 -0.655 RESID 52 (G): CA 45.810 45.810 45.094 0.716 RESID 52 (G): H 8.512 8.512 8.202 0.310 RESID 53 (K): N 121.307 121.307 122.039 -0.732 RESID 53 (K): HA 4.829 4.829 4.662 0.167 RESID 53 (K): CA 53.616 53.616 52.953 0.663 RESID 53 (K): CB 33.940 33.940 32.630 1.310 RESID 53 (K): H 7.781 7.781 7.824 -0.043 RESID 54 (P): HA 4.376 4.376 4.297 0.079 RESID 54 (P): CA 63.817 63.817 64.183 -0.366 RESID 54 (P): CB 32.151 32.151 31.907 0.244 RESID 55 (A): N 125.654 125.654 118.587 7.067 RESID 55 (A): HA 4.138 4.138 3.934 0.204 RESID 55 (A): CA 52.664 52.664 52.908 -0.244 RESID 55 (A): CB 20.044 20.044 17.903 2.141 RESID 55 (A): H 8.114 8.114 8.102 0.012 RESID 56 (E): N 122.313 122.313 118.226 4.087 RESID 56 (E): HA 4.215 4.215 4.045 0.170 RESID 56 (E): CA 56.089 56.089 59.287 -3.198 RESID 56 (E): CB 31.086 31.086 30.181 0.905 RESID 56 (E): H 8.179 8.179 8.639 -0.460 RESID 57 (N): N 115.140 115.140 109.695 5.445 RESID 57 (N): HA 4.229 4.229 4.708 -0.479 RESID 57 (N): CA 55.199 55.199 53.919 1.280 RESID 57 (N): CB 39.227 39.227 38.547 0.680 RESID 57 (N): H 8.504 8.504 7.961 0.543 RESID 58 (D): N 112.832 112.832 120.199 -7.367 RESID 58 (D): HA 4.488 4.488 4.577 -0.089 RESID 58 (D): CA 53.608 53.608 54.667 -1.059 RESID 58 (D): CB 40.304 40.304 40.520 -0.216 RESID 58 (D): H 8.198 8.198 8.625 -0.427 RESID 59 (V): N 122.073 122.073 118.664 3.409 RESID 59 (V): HA 3.593 3.593 4.111 -0.518 RESID 59 (V): CA 63.840 63.840 61.231 2.609 RESID 59 (V): CB 32.322 32.322 33.143 -0.821 RESID 59 (V): H 7.353 7.353 7.451 -0.098 RESID 60 (K): N 125.064 125.064 123.427 1.637 RESID 60 (K): HA 4.447 4.447 4.497 -0.050 RESID 60 (K): CA 56.185 56.185 55.568 0.617 RESID 60 (K): CB 33.105 33.105 33.549 -0.444 RESID 60 (K): H 8.339 8.339 8.360 -0.021 RESID 61 (L): N 121.612 121.612 122.814 -1.202 RESID 61 (L): HA 3.776 3.776 3.996 -0.220 RESID 61 (L): CA 57.987 57.987 57.907 0.079 RESID 61 (L): CB 40.832 40.832 41.708 -0.876 RESID 61 (L): H 9.423 9.423 8.885 0.538 RESID 62 (G): N 104.008 104.008 103.454 0.554 RESID 62 (G): CA 46.772 46.772 45.708 1.064 RESID 62 (G): H 9.107 9.107 7.886 1.221 RESID 63 (A): N 122.025 122.025 122.659 -0.634 RESID 63 (A): HA 4.273 4.273 4.430 -0.157 RESID 63 (A): CA 53.421 53.421 53.316 0.105 RESID 63 (A): CB 18.816 18.816 18.922 -0.106 RESID 63 (A): H 7.755 7.755 7.647 0.108 RESID 64 (L): N 115.454 115.454 115.194 0.260 RESID 64 (L): HA 4.068 4.068 4.276 -0.208 RESID 64 (L): CA 55.567 55.567 54.932 0.635 RESID 64 (L): CB 42.136 42.136 42.286 -0.150 RESID 64 (L): H 7.214 7.214 7.286 -0.072 RESID 65 (K): N 114.830 114.830 114.605 0.225 RESID 65 (K): HA 3.838 3.838 3.880 -0.042 RESID 65 (K): CA 56.737 56.737 56.564 0.173 RESID 65 (K): CB 29.307 29.307 29.262 0.045 RESID 65 (K): H 7.642 7.642 7.693 -0.051 RESID 66 (L): N 119.305 119.305 119.580 -0.275 RESID 66 (L): HA 4.163 4.163 4.322 -0.159 RESID 66 (L): CA 54.847 54.847 54.448 0.399 RESID 66 (L): CB 42.712 42.712 43.092 -0.380 RESID 66 (L): H 8.516 8.516 7.697 0.819 RESID 67 (K): N 121.480 121.480 123.265 -1.785 RESID 67 (K): HA 4.497 4.497 4.407 0.090 RESID 67 (K): CA 54.152 54.152 55.420 -1.268 RESID 67 (K): CB 31.999 31.999 32.108 -0.110 RESID 67 (K): H 7.955 7.955 8.117 -0.162 RESID 68 (P): HA 4.169 4.169 4.700 -0.531 RESID 68 (P): CA 64.389 64.389 65.158 -0.769 RESID 68 (P): CB 32.214 32.214 32.331 -0.117 RESID 69 (N): N 115.414 115.414 116.440 -1.026 RESID 69 (N): HA 3.962 3.962 4.644 -0.682 RESID 69 (N): CA 55.021 55.021 53.835 1.186 RESID 69 (N): CB 37.047 37.047 37.693 -0.646 RESID 69 (N): H 8.966 8.966 8.319 0.647 RESID 70 (T): N 115.426 115.426 117.577 -2.151 RESID 70 (T): HA 3.949 3.949 4.120 -0.171 RESID 70 (T): CA 65.247 65.247 64.624 0.623 RESID 70 (T): CB 70.132 70.132 69.430 0.702 RESID 70 (T): H 7.712 7.712 7.696 0.016 RESID 71 (K): N 124.603 124.603 124.807 -0.204 RESID 71 (K): HA 5.179 5.179 5.036 0.143 RESID 71 (K): CA 55.340 55.340 55.300 0.040 RESID 71 (K): CB 33.729 33.729 34.147 -0.418 RESID 71 (K): H 8.284 8.284 8.203 0.081 RESID 72 (I): N 123.505 123.505 123.755 -0.250 RESID 72 (I): HA 4.511 4.511 4.386 0.125 RESID 72 (I): CA 59.636 59.636 59.247 0.389 RESID 72 (I): CB 40.827 40.827 39.521 1.306 RESID 72 (I): H 9.142 9.142 8.500 0.642 RESID 73 (M): N 123.090 123.090 125.858 -2.768 RESID 73 (M): HA 5.122 5.122 5.162 -0.040 RESID 73 (M): CA 54.949 54.949 55.139 -0.190 RESID 73 (M): CB 35.143 35.143 35.213 -0.070 RESID 73 (M): H 8.556 8.556 8.898 -0.342 RESID 74 (M): N 124.481 124.481 121.286 3.195 RESID 74 (M): HA 5.288 5.288 4.939 0.349 RESID 74 (M): CA 54.862 54.862 55.045 -0.183 RESID 74 (M): CB 36.294 36.294 35.252 1.042 RESID 74 (M): H 8.924 8.924 8.710 0.214 RESID 75 (M): N 123.963 123.963 123.391 0.572 RESID 75 (M): HA 5.093 5.093 5.040 0.053 RESID 75 (M): CA 54.265 54.265 54.387 -0.122 RESID 75 (M): CB 35.566 35.566 34.007 1.560 RESID 75 (M): H 9.112 9.112 8.329 0.783 RESID 76 (G): N 109.773 109.773 111.583 -1.810 RESID 76 (G): CA 45.901 45.901 45.363 0.538 RESID 76 (G): H 8.711 8.711 8.761 -0.050 RESID 77 (T): N 113.345 113.345 114.294 -0.949 RESID 77 (T): HA 4.787 4.787 4.704 0.083 RESID 77 (T): CA 60.728 60.728 60.323 0.405 RESID 77 (T): CB 71.481 71.481 71.040 0.441 RESID 77 (T): H 8.280 8.280 8.285 -0.005 RESID 78 (R): N 122.844 122.844 125.122 -2.278 RESID 78 (R): HA 4.148 4.148 4.156 -0.008 RESID 78 (R): CA 56.881 56.881 56.361 0.520 RESID 78 (R): CB 31.607 31.607 30.826 0.781 RESID 78 (R): H 8.852 8.852 8.492 0.360 RESID 79 (E): N 122.181 122.181 122.096 0.085 RESID 79 (E): HA 4.206 4.206 4.119 0.087 RESID 79 (E): CA 57.007 57.007 57.187 -0.180 RESID 79 (E): CB 30.764 30.764 29.513 1.251 RESID 79 (E): H 8.300 8.300 8.514 -0.214 RESID 80 (E): N 126.965 126.965 122.628 4.337 RESID 80 (E): HA 4.049 4.049 4.048 0.001 RESID 80 (E): CA 58.328 58.328 58.027 0.301 RESID 80 (E): CB 31.287 31.287 30.019 1.268 RESID 80 (E): H 8.015 8.015 8.656 -0.641 N HA C CA CB H RESID 3 (L): -1.462 -0.086 ----- 0.307 0.078 0.035 RESID 4 (P): ----- -0.023 ----- 0.850 -0.898 ----- RESID 5 (I): 3.961 -0.471 ----- 0.310 1.276 0.607 RESID 6 (I): -0.535 0.142 ----- -0.765 0.009 -0.192 RESID 7 (V): -0.377 0.191 ----- 0.156 0.329 0.005 RESID 8 (K): -0.404 0.021 ----- 0.508 1.176 0.286 RESID 9 (W): -2.573 0.284 ----- 0.893 0.372 0.448 RESID 10 (G): 0.659 ----- ----- 2.175 ----- 0.206 RESID 11 (G): -0.207 ----- ----- 0.119 ----- 0.466 RESID 12 (Q): 0.528 -0.130 ----- -0.080 0.039 -0.011 RESID 13 (E): 1.222 0.019 ----- 0.350 -0.244 -0.200 RESID 14 (Y): 0.855 -0.188 ----- 0.380 -0.739 0.562 RESID 15 (S): -0.954 0.165 ----- 0.062 -0.429 0.140 RESID 16 (V): 4.118 -0.158 ----- 0.038 0.008 0.124 RESID 17 (T): -2.448 -0.118 ----- 0.503 0.916 0.102 RESID 18 (T): -8.979 0.021 ----- -0.814 0.041 -1.509 RESID 19 (L): -0.348 0.246 ----- -0.154 -0.211 0.541 RESID 20 (S): 2.670 0.029 ----- -0.159 1.251 0.966 RESID 21 (E): -5.881 -0.206 ----- -0.911 1.574 -0.320 RESID 22 (D): -2.128 0.184 ----- -0.513 1.821 -0.426 RESID 23 (D): 1.148 0.052 ----- 1.251 0.570 -0.881 RESID 24 (T): -1.390 0.493 ----- 0.720 2.544 1.786 RESID 25 (V): -1.154 -0.405 ----- 0.417 0.518 -0.170 RESID 26 (L): 1.482 -0.125 ----- 0.386 0.512 1.211 RESID 27 (D): -0.497 -0.140 ----- 1.680 0.376 -0.752 RESID 28 (L): 1.751 -0.136 ----- 1.217 -1.178 0.479 RESID 29 (K): -0.640 0.578 ----- -0.917 2.102 -0.155 RESID 30 (Q): 1.211 -0.100 ----- 0.993 -0.201 1.004 RESID 31 (F): 1.407 -0.083 ----- 1.496 -0.238 0.608 RESID 32 (L): 0.205 -0.240 ----- -0.430 -0.001 0.376 RESID 33 (K): 7.081 0.014 ----- 1.005 0.228 -0.225 RESID 34 (T): 2.492 -0.284 ----- 1.898 -0.103 0.220 RESID 35 (L): -3.102 -0.076 ----- -0.082 1.466 -0.881 RESID 36 (T): -5.165 -0.337 ----- 0.541 2.183 0.068 RESID 37 (G): 0.237 ----- ----- 1.136 ----- 0.596 RESID 38 (V): 2.850 -0.344 ----- 2.085 -1.748 0.069 RESID 39 (L): 4.796 -0.446 ----- 0.944 0.373 0.384 RESID 40 (P): ----- -0.775 ----- 2.338 0.443 ----- RESID 41 (E): -3.280 -0.034 ----- 0.406 -0.418 1.144 RESID 42 (R): 2.296 -0.145 ----- -1.381 -0.683 0.358 RESID 43 (Q): 0.195 -0.506 ----- 1.853 -0.308 -0.791 RESID 44 (K): 1.784 -0.255 ----- 1.631 -0.618 -0.036 RESID 45 (L): 0.223 0.654 ----- -1.676 0.927 -0.065 RESID 46 (L): -1.631 -0.001 ----- -1.171 0.885 0.878 RESID 47 (G): 2.234 ----- ----- 0.850 ----- -0.090 RESID 48 (L): 2.416 0.403 ----- -2.587 -0.714 0.187 RESID 49 (K): 6.073 0.257 ----- 0.679 3.122 1.251 RESID 50 (V): -2.819 -0.137 ----- 1.624 -0.577 0.095 RESID 51 (K): 1.161 -0.162 ----- 0.584 0.162 0.327 RESID 52 (G): -0.655 ----- ----- 0.716 ----- 0.310 RESID 53 (K): -0.732 0.167 ----- 0.663 1.310 -0.043 RESID 54 (P): ----- 0.079 ----- -0.366 0.244 ----- RESID 55 (A): 7.067 0.204 ----- -0.244 2.141 0.012 RESID 56 (E): 4.087 0.170 ----- -3.198 0.905 -0.460 RESID 57 (N): 5.445 -0.479 ----- 1.280 0.680 0.543 RESID 58 (D): -7.367 -0.089 ----- -1.059 -0.216 -0.427 RESID 59 (V): 3.409 -0.518 ----- 2.609 -0.821 -0.098 RESID 60 (K): 1.637 -0.050 ----- 0.617 -0.444 -0.021 RESID 61 (L): -1.202 -0.220 ----- 0.079 -0.876 0.538 RESID 62 (G): 0.554 ----- ----- 1.064 ----- 1.221 RESID 63 (A): -0.634 -0.157 ----- 0.105 -0.106 0.108 RESID 64 (L): 0.260 -0.208 ----- 0.635 -0.150 -0.072 RESID 65 (K): 0.225 -0.042 ----- 0.173 0.045 -0.051 RESID 66 (L): -0.275 -0.159 ----- 0.399 -0.380 0.819 RESID 67 (K): -1.785 0.090 ----- -1.268 -0.110 -0.162 RESID 68 (P): ----- -0.531 ----- -0.769 -0.117 ----- RESID 69 (N): -1.026 -0.682 ----- 1.186 -0.646 0.647 RESID 70 (T): -2.151 -0.171 ----- 0.623 0.702 0.016 RESID 71 (K): -0.204 0.143 ----- 0.040 -0.418 0.081 RESID 72 (I): -0.250 0.125 ----- 0.389 1.306 0.642 RESID 73 (M): -2.768 -0.040 ----- -0.190 -0.070 -0.342 RESID 74 (M): 3.195 0.349 ----- -0.183 1.042 0.214 RESID 75 (M): 0.572 0.053 ----- -0.122 1.560 0.783 RESID 76 (G): -1.810 ----- ----- 0.538 ----- -0.050 RESID 77 (T): -0.949 0.083 ----- 0.405 0.441 -0.005 RESID 78 (R): -2.278 -0.008 ----- 0.520 0.781 0.360 RESID 79 (E): 0.085 0.087 ----- -0.180 1.251 -0.214 RESID 80 (E): 4.337 0.001 ----- 0.301 1.268 -0.641 DATA CS_STAT_INFO N RMS: 2.883 ppm Count: 75 Average Difference: -0.239 +/- 2.893 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 86 Average Difference: 0.042 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 79 Average Difference: -0.340 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 0.986 ppm Count: 72 Average Difference: -0.352 +/- 0.928 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 75 Average Difference: -0.170 +/- 0.548 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 124.415 1.599 RESID 2 (A): HA 4.033 4.033 4.498 -0.465 RESID 2 (A): CA 53.215 53.215 51.678 1.537 RESID 2 (A): CB 19.376 19.376 19.704 -0.328 RESID 2 (A): H 8.410 8.410 8.410 -0.000 RESID 3 (L): N 123.255 123.255 124.338 -1.083 RESID 3 (L): HA 4.646 4.646 4.590 0.056 RESID 3 (L): CA 51.817 51.817 52.197 -0.380 RESID 3 (L): CB 43.557 43.557 43.285 0.272 RESID 3 (L): H 8.271 8.271 8.472 -0.201 RESID 4 (P): HA 4.606 4.606 4.784 -0.178 RESID 4 (P): CA 63.240 63.240 62.245 0.995 RESID 4 (P): CB 32.070 32.070 32.885 -0.815 RESID 5 (I): N 122.161 122.161 118.260 3.901 RESID 5 (I): HA 4.359 4.359 4.840 -0.481 RESID 5 (I): CA 60.833 60.833 60.502 0.331 RESID 5 (I): CB 43.943 43.943 42.769 1.174 RESID 5 (I): H 8.317 8.317 7.743 0.574 RESID 6 (I): N 125.649 125.649 126.232 -0.583 RESID 6 (I): HA 4.921 4.921 4.759 0.162 RESID 6 (I): CA 59.865 59.865 60.834 -0.969 RESID 6 (I): CB 40.264 40.264 40.272 -0.008 RESID 6 (I): H 8.408 8.408 8.379 0.029 RESID 7 (V): N 125.741 125.741 126.889 -1.148 RESID 7 (V): HA 4.930 4.930 4.716 0.214 RESID 7 (V): CA 60.363 60.363 60.482 -0.119 RESID 7 (V): CB 34.759 34.759 35.161 -0.402 RESID 7 (V): H 9.155 9.155 9.152 0.003 RESID 8 (K): N 128.098 128.098 128.727 -0.629 RESID 8 (K): HA 5.232 5.232 5.465 -0.233 RESID 8 (K): CA 55.275 55.275 54.506 0.769 RESID 8 (K): CB 34.935 34.935 34.307 0.628 RESID 8 (K): H 9.174 9.174 8.885 0.289 RESID 9 (W): N 125.952 125.952 128.347 -2.395 RESID 9 (W): HA 5.185 5.185 4.912 0.273 RESID 9 (W): CA 57.734 57.734 56.603 1.131 RESID 9 (W): CB 31.561 31.561 31.297 0.264 RESID 9 (W): H 8.844 8.844 8.386 0.458 RESID 10 (G): N 117.044 117.044 116.495 0.549 RESID 10 (G): CA 47.101 47.101 45.455 1.646 RESID 10 (G): H 8.683 8.683 8.601 0.082 RESID 11 (G): N 109.364 109.364 111.367 -2.003 RESID 11 (G): CA 45.460 45.460 45.059 0.401 RESID 11 (G): H 8.600 8.600 7.945 0.655 RESID 12 (Q): N 119.388 119.388 119.905 -0.517 RESID 12 (Q): HA 4.483 4.483 4.584 -0.101 RESID 12 (Q): CA 54.502 54.502 55.005 -0.503 RESID 12 (Q): CB 32.178 32.178 31.948 0.230 RESID 12 (Q): H 7.865 7.865 7.689 0.176 RESID 13 (E): N 119.756 119.756 121.829 -2.073 RESID 13 (E): HA 4.880 4.880 4.886 -0.006 RESID 13 (E): CA 55.655 55.655 55.380 0.274 RESID 13 (E): CB 32.306 32.306 31.687 0.619 RESID 13 (E): H 8.172 8.172 8.469 -0.297 RESID 14 (Y): N 122.812 122.812 121.790 1.022 RESID 14 (Y): HA 4.601 4.601 4.772 -0.171 RESID 14 (Y): CA 57.246 57.246 56.782 0.464 RESID 14 (Y): CB 40.544 40.544 41.624 -1.081 RESID 14 (Y): H 9.381 9.381 8.843 0.538 RESID 15 (S): N 118.339 118.339 119.241 -0.902 RESID 15 (S): HA 4.747 4.747 4.781 -0.034 RESID 15 (S): CA 58.099 58.099 57.869 0.230 RESID 15 (S): CB 63.394 63.394 64.079 -0.685 RESID 15 (S): H 8.802 8.802 8.790 0.012 RESID 16 (V): N 128.611 128.611 125.933 2.678 RESID 16 (V): HA 4.205 4.205 4.359 -0.154 RESID 16 (V): CA 62.344 62.344 62.312 0.032 RESID 16 (V): CB 32.528 32.528 31.750 0.778 RESID 16 (V): H 9.005 9.005 8.935 0.070 RESID 17 (T): N 116.170 116.170 120.187 -4.017 RESID 17 (T): HA 4.533 4.533 4.725 -0.192 RESID 17 (T): CA 62.331 62.331 61.286 1.045 RESID 17 (T): CB 70.040 70.040 69.207 0.834 RESID 17 (T): H 8.746 8.746 8.708 0.038 RESID 18 (T): N 107.517 107.517 116.562 -9.045 RESID 18 (T): HA 4.173 4.173 4.167 0.006 RESID 18 (T): CA 61.772 61.772 63.284 -1.512 RESID 18 (T): CB 69.121 69.121 69.106 0.015 RESID 18 (T): H 6.812 6.812 8.464 -1.652 RESID 19 (L): N 123.019 123.019 122.634 0.385 RESID 19 (L): HA 4.583 4.583 4.325 0.258 RESID 19 (L): CA 54.180 54.180 54.163 0.017 RESID 19 (L): CB 42.711 42.711 42.823 -0.112 RESID 19 (L): H 8.388 8.388 7.778 0.610 RESID 20 (S): N 117.870 117.870 115.586 2.284 RESID 20 (S): HA 4.863 4.863 4.889 -0.026 RESID 20 (S): CA 56.832 56.832 56.548 0.284 RESID 20 (S): CB 67.845 67.845 66.705 1.140 RESID 20 (S): H 9.714 9.714 8.834 0.880 RESID 21 (E): N 116.130 116.130 121.329 -5.199 RESID 21 (E): HA 3.740 3.740 4.037 -0.297 RESID 21 (E): CA 59.134 59.134 59.193 -0.059 RESID 21 (E): CB 30.854 30.854 29.153 1.701 RESID 21 (E): H 8.491 8.491 9.151 -0.660 RESID 22 (D): N 115.741 115.741 118.411 -2.670 RESID 22 (D): HA 4.650 4.650 4.611 0.039 RESID 22 (D): CA 55.156 55.156 54.923 0.233 RESID 22 (D): CB 42.579 42.579 40.688 1.891 RESID 22 (D): H 7.936 7.936 8.415 -0.479 RESID 23 (D): N 119.945 119.945 118.042 1.903 RESID 23 (D): HA 4.841 4.841 4.780 0.061 RESID 23 (D): CA 55.223 55.223 53.895 1.328 RESID 23 (D): CB 42.782 42.782 42.445 0.337 RESID 23 (D): H 7.313 7.313 8.089 -0.776 RESID 24 (T): N 107.918 107.918 109.351 -1.433 RESID 24 (T): HA 5.328 5.328 4.793 0.535 RESID 24 (T): CA 60.989 60.989 60.220 0.769 RESID 24 (T): CB 74.287 74.287 71.873 2.414 RESID 24 (T): H 9.630 9.630 7.768 1.862 RESID 25 (V): N 120.192 120.192 121.773 -1.581 RESID 25 (V): HA 3.334 3.334 3.781 -0.447 RESID 25 (V): CA 67.626 67.626 66.308 1.318 RESID 25 (V): CB 32.149 32.149 31.056 1.093 RESID 25 (V): H 8.260 8.260 8.785 -0.525 RESID 26 (L): N 119.941 119.941 118.698 1.243 RESID 26 (L): HA 3.872 3.872 3.985 -0.113 RESID 26 (L): CA 58.592 58.592 58.513 0.079 RESID 26 (L): CB 41.716 41.716 41.252 0.464 RESID 26 (L): H 8.523 8.523 7.322 1.201 RESID 27 (D): N 118.322 118.322 118.602 -0.280 RESID 27 (D): HA 4.273 4.273 4.425 -0.152 RESID 27 (D): CA 58.663 58.663 57.102 1.561 RESID 27 (D): CB 40.931 40.931 40.637 0.294 RESID 27 (D): H 7.581 7.581 8.316 -0.735 RESID 28 (L): N 122.021 122.021 120.633 1.388 RESID 28 (L): HA 4.083 4.083 4.181 -0.098 RESID 28 (L): CA 58.772 58.772 58.054 0.718 RESID 28 (L): CB 41.225 41.225 42.375 -1.150 RESID 28 (L): H 7.837 7.837 7.519 0.318 RESID 29 (K): N 119.086 119.086 119.672 -0.586 RESID 29 (K): HA 4.520 4.520 3.948 0.572 RESID 29 (K): CA 59.787 59.787 60.568 -0.781 RESID 29 (K): CB 34.297 34.297 32.135 2.162 RESID 29 (K): H 8.467 8.467 8.609 -0.142 RESID 30 (Q): N 119.268 119.268 118.115 1.153 RESID 30 (Q): HA 3.932 3.932 3.996 -0.064 RESID 30 (Q): CA 59.663 59.663 58.896 0.767 RESID 30 (Q): CB 27.806 27.806 27.930 -0.124 RESID 30 (Q): H 9.049 9.049 8.197 0.852 RESID 31 (F): N 121.690 121.690 120.344 1.346 RESID 31 (F): HA 4.218 4.218 4.291 -0.073 RESID 31 (F): CA 61.967 61.967 60.615 1.352 RESID 31 (F): CB 39.374 39.374 39.360 0.014 RESID 31 (F): H 8.039 8.039 7.455 0.584 RESID 32 (L): N 118.232 118.232 117.705 0.527 RESID 32 (L): HA 3.637 3.637 3.759 -0.122 RESID 32 (L): CA 57.708 57.708 58.301 -0.593 RESID 32 (L): CB 41.270 41.270 41.152 0.118 RESID 32 (L): H 8.776 8.776 8.404 0.372 RESID 33 (K): N 125.920 125.920 118.879 7.041 RESID 33 (K): HA 3.802 3.802 3.794 0.008 RESID 33 (K): CA 60.116 60.116 59.107 1.009 RESID 33 (K): CB 31.701 31.701 31.466 0.235 RESID 33 (K): H 8.237 8.237 8.458 -0.221 RESID 34 (T): N 114.544 114.544 112.066 2.478 RESID 34 (T): HA 3.773 3.773 4.061 -0.288 RESID 34 (T): CA 65.749 65.749 63.856 1.893 RESID 34 (T): CB 68.620 68.620 68.731 -0.111 RESID 34 (T): H 7.281 7.281 7.054 0.227 RESID 35 (L): N 117.590 117.590 120.132 -2.542 RESID 35 (L): HA 4.018 4.018 4.071 -0.053 RESID 35 (L): CA 57.015 57.015 57.053 -0.038 RESID 35 (L): CB 44.003 44.003 42.565 1.438 RESID 35 (L): H 6.752 6.752 7.578 -0.826 RESID 36 (T): N 104.865 104.865 109.367 -4.502 RESID 36 (T): HA 3.967 3.967 4.276 -0.309 RESID 36 (T): CA 62.756 62.756 62.085 0.671 RESID 36 (T): CB 72.343 72.343 70.025 2.318 RESID 36 (T): H 7.675 7.675 7.547 0.128 RESID 37 (G): N 109.795 109.795 108.787 1.008 RESID 37 (G): CA 45.559 45.559 44.587 0.972 RESID 37 (G): H 7.971 7.971 7.325 0.646 RESID 38 (V): N 122.557 122.557 118.923 3.634 RESID 38 (V): HA 3.638 3.638 4.004 -0.366 RESID 38 (V): CA 62.437 62.437 60.339 2.098 RESID 38 (V): CB 31.390 31.390 33.541 -2.151 RESID 38 (V): H 7.533 7.533 7.242 0.291 RESID 39 (L): N 127.828 127.828 123.270 4.558 RESID 39 (L): HA 3.994 3.994 4.419 -0.425 RESID 39 (L): CA 54.437 54.437 53.361 1.076 RESID 39 (L): CB 40.557 40.557 40.183 0.374 RESID 39 (L): H 8.634 8.634 8.273 0.361 RESID 40 (P): HA 3.839 3.839 4.752 -0.913 RESID 40 (P): CA 66.989 66.989 64.646 2.343 RESID 40 (P): CB 32.322 32.322 31.867 0.455 RESID 41 (E): N 114.752 114.752 118.151 -3.399 RESID 41 (E): HA 4.071 4.071 4.106 -0.035 RESID 41 (E): CA 58.938 58.938 58.513 0.425 RESID 41 (E): CB 28.824 28.824 29.201 -0.377 RESID 41 (E): H 9.746 9.746 8.620 1.126 RESID 42 (R): N 118.145 118.145 115.875 2.270 RESID 42 (R): HA 4.315 4.315 4.452 -0.137 RESID 42 (R): CA 55.448 55.448 56.871 -1.423 RESID 42 (R): CB 31.105 31.105 31.805 -0.700 RESID 42 (R): H 7.938 7.938 7.565 0.373 RESID 43 (Q): N 118.250 118.250 118.600 -0.350 RESID 43 (Q): HA 4.251 4.251 4.746 -0.495 RESID 43 (Q): CA 56.537 56.537 54.692 1.845 RESID 43 (Q): CB 30.992 30.992 30.661 0.331 RESID 43 (Q): H 7.034 7.034 7.791 -0.757 RESID 44 (K): N 122.693 122.693 119.335 3.358 RESID 44 (K): HA 4.464 4.464 4.716 -0.252 RESID 44 (K): CA 55.552 55.552 54.813 0.739 RESID 44 (K): CB 34.325 34.325 34.726 -0.401 RESID 44 (K): H 8.806 8.806 8.924 -0.118 RESID 45 (L): N 124.806 124.806 124.094 0.712 RESID 45 (L): HA 4.943 4.943 4.285 0.658 RESID 45 (L): CA 53.542 53.542 55.147 -1.605 RESID 45 (L): CB 41.821 41.821 40.804 1.017 RESID 45 (L): H 8.704 8.704 8.629 0.075 RESID 46 (L): N 124.709 124.709 126.009 -1.300 RESID 46 (L): HA 4.358 4.358 4.400 -0.042 RESID 46 (L): CA 55.759 55.759 57.336 -1.577 RESID 46 (L): CB 42.526 42.526 42.462 0.064 RESID 46 (L): H 8.751 8.751 7.945 0.806 RESID 47 (G): N 109.276 109.276 105.067 4.209 RESID 47 (G): CA 45.560 45.560 44.441 1.119 RESID 47 (G): H 8.300 8.300 8.116 0.184 RESID 48 (L): N 119.707 119.707 119.522 0.185 RESID 48 (L): HA 4.590 4.590 4.056 0.534 RESID 48 (L): CA 53.945 53.945 56.630 -2.685 RESID 48 (L): CB 41.414 41.414 42.511 -1.097 RESID 48 (L): H 7.581 7.581 7.922 -0.341 RESID 49 (K): N 124.527 124.527 115.611 8.916 RESID 49 (K): HA 4.852 4.852 4.556 0.296 RESID 49 (K): CA 55.663 55.663 55.127 0.536 RESID 49 (K): CB 37.581 37.581 34.556 3.025 RESID 49 (K): H 8.606 8.606 7.412 1.194 RESID 50 (V): N 119.184 119.184 120.406 -1.222 RESID 50 (V): HA 4.113 4.113 4.317 -0.204 RESID 50 (V): CA 61.865 61.865 60.331 1.534 RESID 50 (V): CB 34.734 34.734 35.383 -0.649 RESID 50 (V): H 8.799 8.799 8.248 0.551 RESID 51 (K): N 127.069 127.069 126.831 0.238 RESID 51 (K): HA 3.824 3.824 3.957 -0.133 RESID 51 (K): CA 57.407 57.407 57.089 0.318 RESID 51 (K): CB 30.655 30.655 30.835 -0.180 RESID 51 (K): H 9.451 9.451 9.140 0.311 RESID 52 (G): N 102.671 102.671 103.679 -1.008 RESID 52 (G): CA 45.810 45.810 45.120 0.690 RESID 52 (G): H 8.512 8.512 8.186 0.326 RESID 53 (K): N 121.307 121.307 121.888 -0.581 RESID 53 (K): HA 4.829 4.829 4.655 0.174 RESID 53 (K): CA 53.616 53.616 52.968 0.648 RESID 53 (K): CB 33.940 33.940 32.598 1.342 RESID 53 (K): H 7.781 7.781 7.845 -0.064 RESID 54 (P): HA 4.376 4.376 4.222 0.154 RESID 54 (P): CA 63.817 63.817 64.151 -0.334 RESID 54 (P): CB 32.151 32.151 31.829 0.322 RESID 55 (A): N 125.654 125.654 120.292 5.362 RESID 55 (A): HA 4.138 4.138 3.990 0.148 RESID 55 (A): CA 52.664 52.664 52.885 -0.220 RESID 55 (A): CB 20.044 20.044 17.831 2.213 RESID 55 (A): H 8.114 8.114 7.974 0.140 RESID 56 (E): N 122.313 122.313 118.795 3.518 RESID 56 (E): HA 4.215 4.215 4.022 0.193 RESID 56 (E): CA 56.089 56.089 59.154 -3.064 RESID 56 (E): CB 31.086 31.086 30.024 1.062 RESID 56 (E): H 8.179 8.179 8.676 -0.497 RESID 57 (N): N 115.140 115.140 109.212 5.928 RESID 57 (N): HA 4.229 4.229 4.694 -0.465 RESID 57 (N): CA 55.199 55.199 53.796 1.403 RESID 57 (N): CB 39.227 39.227 38.762 0.465 RESID 57 (N): H 8.504 8.504 7.924 0.580 RESID 58 (D): N 112.832 112.832 120.948 -8.116 RESID 58 (D): HA 4.488 4.488 4.552 -0.064 RESID 58 (D): CA 53.608 53.608 55.302 -1.694 RESID 58 (D): CB 40.304 40.304 40.596 -0.292 RESID 58 (D): H 8.198 8.198 8.527 -0.329 RESID 59 (V): N 122.073 122.073 119.098 2.975 RESID 59 (V): HA 3.593 3.593 4.038 -0.445 RESID 59 (V): CA 63.840 63.840 61.842 1.998 RESID 59 (V): CB 32.322 32.322 32.838 -0.516 RESID 59 (V): H 7.353 7.353 7.570 -0.217 RESID 60 (K): N 125.064 125.064 123.842 1.222 RESID 60 (K): HA 4.447 4.447 4.697 -0.250 RESID 60 (K): CA 56.185 56.185 55.160 1.025 RESID 60 (K): CB 33.105 33.105 34.062 -0.957 RESID 60 (K): H 8.339 8.339 8.221 0.118 RESID 61 (L): N 121.612 121.612 122.198 -0.586 RESID 61 (L): HA 3.776 3.776 3.989 -0.213 RESID 61 (L): CA 57.987 57.987 58.204 -0.217 RESID 61 (L): CB 40.832 40.832 41.826 -0.994 RESID 61 (L): H 9.423 9.423 8.811 0.612 RESID 62 (G): N 104.008 104.008 102.828 1.180 RESID 62 (G): CA 46.772 46.772 45.534 1.238 RESID 62 (G): H 9.107 9.107 8.247 0.860 RESID 63 (A): N 122.025 122.025 123.300 -1.275 RESID 63 (A): HA 4.273 4.273 4.374 -0.101 RESID 63 (A): CA 53.421 53.421 53.682 -0.261 RESID 63 (A): CB 18.816 18.816 18.904 -0.087 RESID 63 (A): H 7.755 7.755 7.590 0.165 RESID 64 (L): N 115.454 115.454 115.897 -0.443 RESID 64 (L): HA 4.068 4.068 4.109 -0.041 RESID 64 (L): CA 55.567 55.567 55.936 -0.369 RESID 64 (L): CB 42.136 42.136 42.257 -0.121 RESID 64 (L): H 7.214 7.214 7.652 -0.438 RESID 65 (K): N 114.830 114.830 113.566 1.264 RESID 65 (K): HA 3.838 3.838 3.900 -0.062 RESID 65 (K): CA 56.737 56.737 56.664 0.073 RESID 65 (K): CB 29.307 29.307 29.174 0.133 RESID 65 (K): H 7.642 7.642 7.688 -0.046 RESID 66 (L): N 119.305 119.305 120.509 -1.204 RESID 66 (L): HA 4.163 4.163 4.355 -0.192 RESID 66 (L): CA 54.847 54.847 54.310 0.537 RESID 66 (L): CB 42.712 42.712 43.047 -0.334 RESID 66 (L): H 8.516 8.516 7.736 0.780 RESID 67 (K): N 121.480 121.480 122.932 -1.452 RESID 67 (K): HA 4.497 4.497 4.405 0.092 RESID 67 (K): CA 54.152 54.152 55.725 -1.573 RESID 67 (K): CB 31.999 31.999 32.291 -0.292 RESID 67 (K): H 7.955 7.955 8.150 -0.195 RESID 68 (P): HA 4.169 4.169 4.735 -0.566 RESID 68 (P): CA 64.389 64.389 65.032 -0.643 RESID 68 (P): CB 32.214 32.214 32.248 -0.035 RESID 69 (N): N 115.414 115.414 115.506 -0.092 RESID 69 (N): HA 3.962 3.962 4.580 -0.618 RESID 69 (N): CA 55.021 55.021 53.651 1.370 RESID 69 (N): CB 37.047 37.047 37.318 -0.271 RESID 69 (N): H 8.966 8.966 8.221 0.745 RESID 70 (T): N 115.426 115.426 116.025 -0.599 RESID 70 (T): HA 3.949 3.949 4.045 -0.096 RESID 70 (T): CA 65.247 65.247 63.852 1.395 RESID 70 (T): CB 70.132 70.132 68.900 1.232 RESID 70 (T): H 7.712 7.712 7.703 0.009 RESID 71 (K): N 124.603 124.603 126.175 -1.572 RESID 71 (K): HA 5.179 5.179 5.081 0.098 RESID 71 (K): CA 55.340 55.340 55.540 -0.200 RESID 71 (K): CB 33.729 33.729 34.166 -0.437 RESID 71 (K): H 8.284 8.284 8.458 -0.174 RESID 72 (I): N 123.505 123.505 123.733 -0.228 RESID 72 (I): HA 4.511 4.511 4.387 0.124 RESID 72 (I): CA 59.636 59.636 59.285 0.351 RESID 72 (I): CB 40.827 40.827 39.434 1.393 RESID 72 (I): H 9.142 9.142 8.463 0.679 RESID 73 (M): N 123.090 123.090 125.720 -2.630 RESID 73 (M): HA 5.122 5.122 5.171 -0.049 RESID 73 (M): CA 54.949 54.949 55.107 -0.158 RESID 73 (M): CB 35.143 35.143 35.177 -0.034 RESID 73 (M): H 8.556 8.556 8.887 -0.331 RESID 74 (M): N 124.481 124.481 121.281 3.200 RESID 74 (M): HA 5.288 5.288 4.848 0.441 RESID 74 (M): CA 54.862 54.862 55.035 -0.173 RESID 74 (M): CB 36.294 36.294 35.678 0.616 RESID 74 (M): H 8.924 8.924 8.721 0.203 RESID 75 (M): N 123.963 123.963 123.578 0.385 RESID 75 (M): HA 5.093 5.093 5.055 0.038 RESID 75 (M): CA 54.265 54.265 54.326 -0.061 RESID 75 (M): CB 35.566 35.566 34.119 1.447 RESID 75 (M): H 9.112 9.112 8.292 0.820 RESID 76 (G): N 109.773 109.773 111.100 -1.327 RESID 76 (G): CA 45.901 45.901 45.381 0.520 RESID 76 (G): H 8.711 8.711 8.780 -0.069 RESID 77 (T): N 113.345 113.345 114.274 -0.929 RESID 77 (T): HA 4.787 4.787 4.669 0.118 RESID 77 (T): CA 60.728 60.728 60.201 0.527 RESID 77 (T): CB 71.481 71.481 70.666 0.815 RESID 77 (T): H 8.280 8.280 8.285 -0.005 RESID 78 (R): N 122.844 122.844 126.009 -3.165 RESID 78 (R): HA 4.148 4.148 4.154 -0.006 RESID 78 (R): CA 56.881 56.881 56.495 0.386 RESID 78 (R): CB 31.607 31.607 30.979 0.628 RESID 78 (R): H 8.852 8.852 8.505 0.347 RESID 79 (E): N 122.181 122.181 122.076 0.105 RESID 79 (E): HA 4.206 4.206 4.125 0.081 RESID 79 (E): CA 57.007 57.007 57.385 -0.378 RESID 79 (E): CB 30.764 30.764 29.606 1.158 RESID 79 (E): H 8.300 8.300 8.531 -0.231 RESID 80 (E): N 126.965 126.965 120.972 5.993 RESID 80 (E): HA 4.049 4.049 4.012 0.037 RESID 80 (E): CA 58.328 58.328 57.377 0.951 RESID 80 (E): CB 31.287 31.287 29.939 1.348 RESID 80 (E): H 8.015 8.015 8.409 -0.394 N HA C CA CB H RESID 3 (L): -1.083 0.056 ----- -0.380 0.272 -0.201 RESID 4 (P): ----- -0.178 ----- 0.995 -0.815 ----- RESID 5 (I): 3.901 -0.481 ----- 0.331 1.174 0.574 RESID 6 (I): -0.583 0.162 ----- -0.969 -0.008 0.029 RESID 7 (V): -1.148 0.214 ----- -0.119 -0.402 0.003 RESID 8 (K): -0.629 -0.233 ----- 0.769 0.628 0.289 RESID 9 (W): -2.395 0.273 ----- 1.131 0.264 0.458 RESID 10 (G): 0.549 ----- ----- 1.646 ----- 0.082 RESID 11 (G): -2.003 ----- ----- 0.401 ----- 0.655 RESID 12 (Q): -0.517 -0.101 ----- -0.503 0.230 0.176 RESID 13 (E): -2.073 -0.006 ----- 0.274 0.619 -0.297 RESID 14 (Y): 1.022 -0.171 ----- 0.464 -1.081 0.538 RESID 15 (S): -0.902 -0.034 ----- 0.230 -0.685 0.012 RESID 16 (V): 2.678 -0.154 ----- 0.032 0.778 0.070 RESID 17 (T): -4.017 -0.192 ----- 1.045 0.834 0.038 RESID 18 (T): -9.045 0.006 ----- -1.512 0.015 -1.652 RESID 19 (L): 0.385 0.258 ----- 0.017 -0.112 0.610 RESID 20 (S): 2.284 -0.026 ----- 0.284 1.140 0.880 RESID 21 (E): -5.199 -0.297 ----- -0.059 1.701 -0.660 RESID 22 (D): -2.670 0.039 ----- 0.233 1.891 -0.479 RESID 23 (D): 1.903 0.061 ----- 1.328 0.337 -0.776 RESID 24 (T): -1.433 0.535 ----- 0.769 2.414 1.862 RESID 25 (V): -1.581 -0.447 ----- 1.318 1.093 -0.525 RESID 26 (L): 1.243 -0.113 ----- 0.079 0.464 1.201 RESID 27 (D): -0.280 -0.152 ----- 1.561 0.294 -0.735 RESID 28 (L): 1.388 -0.098 ----- 0.718 -1.150 0.318 RESID 29 (K): -0.586 0.572 ----- -0.781 2.162 -0.142 RESID 30 (Q): 1.153 -0.064 ----- 0.767 -0.124 0.852 RESID 31 (F): 1.346 -0.073 ----- 1.352 0.014 0.584 RESID 32 (L): 0.527 -0.122 ----- -0.593 0.118 0.372 RESID 33 (K): 7.041 0.008 ----- 1.009 0.235 -0.221 RESID 34 (T): 2.478 -0.288 ----- 1.893 -0.111 0.227 RESID 35 (L): -2.542 -0.053 ----- -0.038 1.438 -0.826 RESID 36 (T): -4.502 -0.309 ----- 0.671 2.318 0.128 RESID 37 (G): 1.008 ----- ----- 0.972 ----- 0.646 RESID 38 (V): 3.634 -0.366 ----- 2.098 -2.151 0.291 RESID 39 (L): 4.558 -0.425 ----- 1.076 0.374 0.361 RESID 40 (P): ----- -0.913 ----- 2.343 0.455 ----- RESID 41 (E): -3.399 -0.035 ----- 0.425 -0.377 1.126 RESID 42 (R): 2.270 -0.137 ----- -1.423 -0.700 0.373 RESID 43 (Q): -0.350 -0.495 ----- 1.845 0.331 -0.757 RESID 44 (K): 3.358 -0.252 ----- 0.739 -0.401 -0.118 RESID 45 (L): 0.712 0.658 ----- -1.605 1.017 0.075 RESID 46 (L): -1.300 -0.042 ----- -1.577 0.064 0.806 RESID 47 (G): 4.209 ----- ----- 1.119 ----- 0.184 RESID 48 (L): 0.185 0.534 ----- -2.685 -1.097 -0.341 RESID 49 (K): 8.916 0.296 ----- 0.536 3.025 1.194 RESID 50 (V): -1.222 -0.204 ----- 1.534 -0.649 0.551 RESID 51 (K): 0.238 -0.133 ----- 0.318 -0.180 0.311 RESID 52 (G): -1.008 ----- ----- 0.690 ----- 0.326 RESID 53 (K): -0.581 0.174 ----- 0.648 1.342 -0.064 RESID 54 (P): ----- 0.154 ----- -0.334 0.322 ----- RESID 55 (A): 5.362 0.148 ----- -0.220 2.213 0.140 RESID 56 (E): 3.518 0.193 ----- -3.064 1.062 -0.497 RESID 57 (N): 5.928 -0.465 ----- 1.403 0.465 0.580 RESID 58 (D): -8.116 -0.064 ----- -1.694 -0.292 -0.329 RESID 59 (V): 2.975 -0.445 ----- 1.998 -0.516 -0.217 RESID 60 (K): 1.222 -0.250 ----- 1.025 -0.957 0.118 RESID 61 (L): -0.586 -0.213 ----- -0.217 -0.994 0.612 RESID 62 (G): 1.180 ----- ----- 1.238 ----- 0.860 RESID 63 (A): -1.275 -0.101 ----- -0.261 -0.087 0.165 RESID 64 (L): -0.443 -0.041 ----- -0.369 -0.121 -0.438 RESID 65 (K): 1.264 -0.062 ----- 0.073 0.133 -0.046 RESID 66 (L): -1.204 -0.192 ----- 0.537 -0.334 0.780 RESID 67 (K): -1.452 0.092 ----- -1.573 -0.292 -0.195 RESID 68 (P): ----- -0.566 ----- -0.643 -0.035 ----- RESID 69 (N): -0.092 -0.618 ----- 1.370 -0.271 0.745 RESID 70 (T): -0.599 -0.096 ----- 1.395 1.232 0.009 RESID 71 (K): -1.572 0.098 ----- -0.200 -0.437 -0.174 RESID 72 (I): -0.228 0.124 ----- 0.351 1.393 0.679 RESID 73 (M): -2.630 -0.049 ----- -0.158 -0.034 -0.331 RESID 74 (M): 3.200 0.441 ----- -0.173 0.616 0.203 RESID 75 (M): 0.385 0.038 ----- -0.061 1.447 0.820 RESID 76 (G): -1.327 ----- ----- 0.520 ----- -0.069 RESID 77 (T): -0.929 0.118 ----- 0.527 0.815 -0.005 RESID 78 (R): -3.165 -0.006 ----- 0.386 0.628 0.347 RESID 79 (E): 0.105 0.081 ----- -0.378 1.158 -0.231 RESID 80 (E): 5.993 0.037 ----- 0.951 1.348 -0.394 DATA CS_STAT_INFO N RMS: 3.001 ppm Count: 75 Average Difference: -0.201 +/- 3.014 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 86 Average Difference: 0.053 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.093 ppm Count: 79 Average Difference: -0.321 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 1.012 ppm Count: 72 Average Difference: -0.349 +/- 0.957 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 75 Average Difference: -0.154 +/- 0.558 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 124.237 1.777 RESID 2 (A): HA 4.033 4.033 4.410 -0.377 RESID 2 (A): CA 53.215 53.215 52.058 1.157 RESID 2 (A): CB 19.376 19.376 19.292 0.084 RESID 2 (A): H 8.410 8.410 8.197 0.213 RESID 3 (L): N 123.255 123.255 124.682 -1.427 RESID 3 (L): HA 4.646 4.646 4.672 -0.026 RESID 3 (L): CA 51.817 51.817 51.676 0.141 RESID 3 (L): CB 43.557 43.557 43.421 0.136 RESID 3 (L): H 8.271 8.271 8.149 0.122 RESID 4 (P): HA 4.606 4.606 4.591 0.015 RESID 4 (P): CA 63.240 63.240 62.414 0.826 RESID 4 (P): CB 32.070 32.070 32.942 -0.872 RESID 5 (I): N 122.161 122.161 118.173 3.988 RESID 5 (I): HA 4.359 4.359 4.835 -0.476 RESID 5 (I): CA 60.833 60.833 60.465 0.368 RESID 5 (I): CB 43.943 43.943 42.681 1.262 RESID 5 (I): H 8.317 8.317 7.696 0.621 RESID 6 (I): N 125.649 125.649 126.501 -0.852 RESID 6 (I): HA 4.921 4.921 4.727 0.194 RESID 6 (I): CA 59.865 59.865 60.892 -1.027 RESID 6 (I): CB 40.264 40.264 40.379 -0.115 RESID 6 (I): H 8.408 8.408 8.566 -0.158 RESID 7 (V): N 125.741 125.741 126.893 -1.152 RESID 7 (V): HA 4.930 4.930 4.730 0.200 RESID 7 (V): CA 60.363 60.363 59.519 0.844 RESID 7 (V): CB 34.759 34.759 34.972 -0.213 RESID 7 (V): H 9.155 9.155 9.132 0.023 RESID 8 (K): N 128.098 128.098 128.669 -0.571 RESID 8 (K): HA 5.232 5.232 5.193 0.039 RESID 8 (K): CA 55.275 55.275 54.748 0.527 RESID 8 (K): CB 34.935 34.935 33.692 1.243 RESID 8 (K): H 9.174 9.174 8.774 0.400 RESID 9 (W): N 125.952 125.952 128.580 -2.628 RESID 9 (W): HA 5.185 5.185 4.878 0.307 RESID 9 (W): CA 57.734 57.734 56.717 1.017 RESID 9 (W): CB 31.561 31.561 30.875 0.686 RESID 9 (W): H 8.844 8.844 8.433 0.411 RESID 10 (G): N 117.044 117.044 116.261 0.783 RESID 10 (G): CA 47.101 47.101 45.242 1.859 RESID 10 (G): H 8.683 8.683 8.582 0.101 RESID 11 (G): N 109.364 109.364 110.159 -0.795 RESID 11 (G): CA 45.460 45.460 45.392 0.068 RESID 11 (G): H 8.600 8.600 8.164 0.436 RESID 12 (Q): N 119.388 119.388 118.844 0.544 RESID 12 (Q): HA 4.483 4.483 4.628 -0.145 RESID 12 (Q): CA 54.502 54.502 54.538 -0.035 RESID 12 (Q): CB 32.178 32.178 32.041 0.137 RESID 12 (Q): H 7.865 7.865 7.841 0.024 RESID 13 (E): N 119.756 119.756 118.603 1.153 RESID 13 (E): HA 4.880 4.880 4.851 0.029 RESID 13 (E): CA 55.655 55.655 55.346 0.309 RESID 13 (E): CB 32.306 32.306 32.601 -0.295 RESID 13 (E): H 8.172 8.172 8.394 -0.222 RESID 14 (Y): N 122.812 122.812 121.609 1.203 RESID 14 (Y): HA 4.601 4.601 4.782 -0.181 RESID 14 (Y): CA 57.246 57.246 56.807 0.438 RESID 14 (Y): CB 40.544 40.544 41.105 -0.562 RESID 14 (Y): H 9.381 9.381 8.805 0.576 RESID 15 (S): N 118.339 118.339 119.344 -1.005 RESID 15 (S): HA 4.747 4.747 4.603 0.144 RESID 15 (S): CA 58.099 58.099 58.039 0.059 RESID 15 (S): CB 63.394 63.394 63.802 -0.408 RESID 15 (S): H 8.802 8.802 8.656 0.146 RESID 16 (V): N 128.611 128.611 124.881 3.730 RESID 16 (V): HA 4.205 4.205 4.352 -0.147 RESID 16 (V): CA 62.344 62.344 62.440 -0.096 RESID 16 (V): CB 32.528 32.528 33.228 -0.700 RESID 16 (V): H 9.005 9.005 8.804 0.201 RESID 17 (T): N 116.170 116.170 118.620 -2.450 RESID 17 (T): HA 4.533 4.533 4.674 -0.141 RESID 17 (T): CA 62.331 62.331 61.772 0.559 RESID 17 (T): CB 70.040 70.040 68.820 1.220 RESID 17 (T): H 8.746 8.746 8.590 0.156 RESID 18 (T): N 107.517 107.517 116.198 -8.681 RESID 18 (T): HA 4.173 4.173 4.157 0.016 RESID 18 (T): CA 61.772 61.772 62.958 -1.186 RESID 18 (T): CB 69.121 69.121 68.911 0.210 RESID 18 (T): H 6.812 6.812 8.055 -1.243 RESID 19 (L): N 123.019 123.019 123.099 -0.080 RESID 19 (L): HA 4.583 4.583 4.317 0.266 RESID 19 (L): CA 54.180 54.180 54.201 -0.021 RESID 19 (L): CB 42.711 42.711 42.905 -0.194 RESID 19 (L): H 8.388 8.388 7.823 0.565 RESID 20 (S): N 117.870 117.870 114.837 3.033 RESID 20 (S): HA 4.863 4.863 4.832 0.031 RESID 20 (S): CA 56.832 56.832 56.810 0.022 RESID 20 (S): CB 67.845 67.845 66.448 1.397 RESID 20 (S): H 9.714 9.714 8.673 1.041 RESID 21 (E): N 116.130 116.130 121.095 -4.965 RESID 21 (E): HA 3.740 3.740 3.965 -0.225 RESID 21 (E): CA 59.134 59.134 59.537 -0.403 RESID 21 (E): CB 30.854 30.854 29.163 1.692 RESID 21 (E): H 8.491 8.491 9.131 -0.640 RESID 22 (D): N 115.741 115.741 117.976 -2.235 RESID 22 (D): HA 4.650 4.650 4.516 0.134 RESID 22 (D): CA 55.156 55.156 55.717 -0.561 RESID 22 (D): CB 42.579 42.579 40.681 1.898 RESID 22 (D): H 7.936 7.936 8.436 -0.500 RESID 23 (D): N 119.945 119.945 118.494 1.451 RESID 23 (D): HA 4.841 4.841 4.760 0.081 RESID 23 (D): CA 55.223 55.223 54.102 1.121 RESID 23 (D): CB 42.782 42.782 42.508 0.274 RESID 23 (D): H 7.313 7.313 8.107 -0.794 RESID 24 (T): N 107.918 107.918 108.989 -1.071 RESID 24 (T): HA 5.328 5.328 4.842 0.486 RESID 24 (T): CA 60.989 60.989 59.972 1.017 RESID 24 (T): CB 74.287 74.287 72.499 1.788 RESID 24 (T): H 9.630 9.630 7.738 1.892 RESID 25 (V): N 120.192 120.192 121.069 -0.877 RESID 25 (V): HA 3.334 3.334 3.697 -0.363 RESID 25 (V): CA 67.626 67.626 67.272 0.353 RESID 25 (V): CB 32.149 32.149 31.693 0.456 RESID 25 (V): H 8.260 8.260 8.615 -0.355 RESID 26 (L): N 119.941 119.941 118.499 1.442 RESID 26 (L): HA 3.872 3.872 4.004 -0.132 RESID 26 (L): CA 58.592 58.592 58.198 0.394 RESID 26 (L): CB 41.716 41.716 41.227 0.489 RESID 26 (L): H 8.523 8.523 7.303 1.220 RESID 27 (D): N 118.322 118.322 118.754 -0.432 RESID 27 (D): HA 4.273 4.273 4.419 -0.146 RESID 27 (D): CA 58.663 58.663 56.842 1.821 RESID 27 (D): CB 40.931 40.931 40.533 0.398 RESID 27 (D): H 7.581 7.581 8.322 -0.741 RESID 28 (L): N 122.021 122.021 120.105 1.916 RESID 28 (L): HA 4.083 4.083 4.210 -0.127 RESID 28 (L): CA 58.772 58.772 57.600 1.172 RESID 28 (L): CB 41.225 41.225 42.373 -1.148 RESID 28 (L): H 7.837 7.837 7.375 0.462 RESID 29 (K): N 119.086 119.086 119.631 -0.545 RESID 29 (K): HA 4.520 4.520 3.944 0.576 RESID 29 (K): CA 59.787 59.787 60.627 -0.840 RESID 29 (K): CB 34.297 34.297 32.167 2.130 RESID 29 (K): H 8.467 8.467 8.585 -0.118 RESID 30 (Q): N 119.268 119.268 118.760 0.508 RESID 30 (Q): HA 3.932 3.932 4.038 -0.106 RESID 30 (Q): CA 59.663 59.663 58.566 1.097 RESID 30 (Q): CB 27.806 27.806 28.026 -0.221 RESID 30 (Q): H 9.049 9.049 7.984 1.065 RESID 31 (F): N 121.690 121.690 120.323 1.367 RESID 31 (F): HA 4.218 4.218 4.300 -0.082 RESID 31 (F): CA 61.967 61.967 60.510 1.457 RESID 31 (F): CB 39.374 39.374 39.607 -0.233 RESID 31 (F): H 8.039 8.039 7.434 0.605 RESID 32 (L): N 118.232 118.232 118.041 0.191 RESID 32 (L): HA 3.637 3.637 3.907 -0.270 RESID 32 (L): CA 57.708 57.708 58.156 -0.448 RESID 32 (L): CB 41.270 41.270 41.286 -0.016 RESID 32 (L): H 8.776 8.776 8.408 0.368 RESID 33 (K): N 125.920 125.920 118.717 7.203 RESID 33 (K): HA 3.802 3.802 3.883 -0.081 RESID 33 (K): CA 60.116 60.116 59.145 0.972 RESID 33 (K): CB 31.701 31.701 31.573 0.128 RESID 33 (K): H 8.237 8.237 8.480 -0.243 RESID 34 (T): N 114.544 114.544 112.089 2.455 RESID 34 (T): HA 3.773 3.773 4.092 -0.319 RESID 34 (T): CA 65.749 65.749 64.544 1.205 RESID 34 (T): CB 68.620 68.620 68.769 -0.149 RESID 34 (T): H 7.281 7.281 7.089 0.192 RESID 35 (L): N 117.590 117.590 120.609 -3.019 RESID 35 (L): HA 4.018 4.018 4.126 -0.108 RESID 35 (L): CA 57.015 57.015 57.152 -0.137 RESID 35 (L): CB 44.003 44.003 42.463 1.540 RESID 35 (L): H 6.752 6.752 7.603 -0.851 RESID 36 (T): N 104.865 104.865 109.792 -4.927 RESID 36 (T): HA 3.967 3.967 4.337 -0.370 RESID 36 (T): CA 62.756 62.756 62.250 0.506 RESID 36 (T): CB 72.343 72.343 70.047 2.296 RESID 36 (T): H 7.675 7.675 7.638 0.037 RESID 37 (G): N 109.795 109.795 109.461 0.334 RESID 37 (G): CA 45.559 45.559 44.485 1.074 RESID 37 (G): H 7.971 7.971 7.357 0.614 RESID 38 (V): N 122.557 122.557 118.897 3.660 RESID 38 (V): HA 3.638 3.638 4.035 -0.397 RESID 38 (V): CA 62.437 62.437 60.366 2.071 RESID 38 (V): CB 31.390 31.390 33.541 -2.151 RESID 38 (V): H 7.533 7.533 7.471 0.062 RESID 39 (L): N 127.828 127.828 122.740 5.088 RESID 39 (L): HA 3.994 3.994 4.392 -0.398 RESID 39 (L): CA 54.437 54.437 53.288 1.149 RESID 39 (L): CB 40.557 40.557 40.106 0.451 RESID 39 (L): H 8.634 8.634 8.324 0.310 RESID 40 (P): HA 3.839 3.839 4.559 -0.720 RESID 40 (P): CA 66.989 66.989 64.721 2.268 RESID 40 (P): CB 32.322 32.322 31.977 0.345 RESID 41 (E): N 114.752 114.752 118.022 -3.270 RESID 41 (E): HA 4.071 4.071 4.073 -0.002 RESID 41 (E): CA 58.938 58.938 58.538 0.401 RESID 41 (E): CB 28.824 28.824 29.453 -0.629 RESID 41 (E): H 9.746 9.746 8.678 1.068 RESID 42 (R): N 118.145 118.145 115.899 2.246 RESID 42 (R): HA 4.315 4.315 4.408 -0.093 RESID 42 (R): CA 55.448 55.448 56.887 -1.439 RESID 42 (R): CB 31.105 31.105 31.935 -0.830 RESID 42 (R): H 7.938 7.938 7.547 0.391 RESID 43 (Q): N 118.250 118.250 117.911 0.339 RESID 43 (Q): HA 4.251 4.251 4.724 -0.473 RESID 43 (Q): CA 56.537 56.537 54.668 1.869 RESID 43 (Q): CB 30.992 30.992 31.291 -0.299 RESID 43 (Q): H 7.034 7.034 7.790 -0.756 RESID 44 (K): N 122.693 122.693 120.898 1.795 RESID 44 (K): HA 4.464 4.464 4.710 -0.246 RESID 44 (K): CA 55.552 55.552 53.924 1.628 RESID 44 (K): CB 34.325 34.325 34.914 -0.589 RESID 44 (K): H 8.806 8.806 8.761 0.045 RESID 45 (L): N 124.806 124.806 124.480 0.326 RESID 45 (L): HA 4.943 4.943 4.282 0.661 RESID 45 (L): CA 53.542 53.542 55.222 -1.680 RESID 45 (L): CB 41.821 41.821 40.934 0.887 RESID 45 (L): H 8.704 8.704 8.756 -0.052 RESID 46 (L): N 124.709 124.709 126.139 -1.430 RESID 46 (L): HA 4.358 4.358 4.371 -0.013 RESID 46 (L): CA 55.759 55.759 56.877 -1.118 RESID 46 (L): CB 42.526 42.526 41.668 0.858 RESID 46 (L): H 8.751 8.751 7.882 0.869 RESID 47 (G): N 109.276 109.276 107.168 2.108 RESID 47 (G): CA 45.560 45.560 44.718 0.842 RESID 47 (G): H 8.300 8.300 8.397 -0.097 RESID 48 (L): N 119.707 119.707 117.210 2.497 RESID 48 (L): HA 4.590 4.590 4.190 0.400 RESID 48 (L): CA 53.945 53.945 56.496 -2.551 RESID 48 (L): CB 41.414 41.414 42.131 -0.717 RESID 48 (L): H 7.581 7.581 7.393 0.188 RESID 49 (K): N 124.527 124.527 118.357 6.170 RESID 49 (K): HA 4.852 4.852 4.576 0.276 RESID 49 (K): CA 55.663 55.663 55.037 0.626 RESID 49 (K): CB 37.581 37.581 34.439 3.142 RESID 49 (K): H 8.606 8.606 7.336 1.270 RESID 50 (V): N 119.184 119.184 120.967 -1.783 RESID 50 (V): HA 4.113 4.113 4.297 -0.184 RESID 50 (V): CA 61.865 61.865 61.529 0.336 RESID 50 (V): CB 34.734 34.734 35.692 -0.958 RESID 50 (V): H 8.799 8.799 8.682 0.117 RESID 51 (K): N 127.069 127.069 125.337 1.732 RESID 51 (K): HA 3.824 3.824 3.932 -0.108 RESID 51 (K): CA 57.407 57.407 56.859 0.548 RESID 51 (K): CB 30.655 30.655 30.800 -0.145 RESID 51 (K): H 9.451 9.451 9.148 0.303 RESID 52 (G): N 102.671 102.671 103.508 -0.837 RESID 52 (G): CA 45.810 45.810 45.068 0.742 RESID 52 (G): H 8.512 8.512 8.170 0.342 RESID 53 (K): N 121.307 121.307 122.052 -0.745 RESID 53 (K): HA 4.829 4.829 4.662 0.167 RESID 53 (K): CA 53.616 53.616 52.954 0.662 RESID 53 (K): CB 33.940 33.940 32.634 1.306 RESID 53 (K): H 7.781 7.781 7.831 -0.050 RESID 54 (P): HA 4.376 4.376 4.298 0.078 RESID 54 (P): CA 63.817 63.817 64.171 -0.354 RESID 54 (P): CB 32.151 32.151 31.908 0.243 RESID 55 (A): N 125.654 125.654 118.591 7.063 RESID 55 (A): HA 4.138 4.138 3.933 0.205 RESID 55 (A): CA 52.664 52.664 52.903 -0.239 RESID 55 (A): CB 20.044 20.044 17.899 2.144 RESID 55 (A): H 8.114 8.114 8.100 0.014 RESID 56 (E): N 122.313 122.313 118.246 4.067 RESID 56 (E): HA 4.215 4.215 4.044 0.171 RESID 56 (E): CA 56.089 56.089 59.262 -3.173 RESID 56 (E): CB 31.086 31.086 30.193 0.893 RESID 56 (E): H 8.179 8.179 8.631 -0.452 RESID 57 (N): N 115.140 115.140 109.957 5.183 RESID 57 (N): HA 4.229 4.229 4.684 -0.455 RESID 57 (N): CA 55.199 55.199 54.083 1.116 RESID 57 (N): CB 39.227 39.227 38.771 0.456 RESID 57 (N): H 8.504 8.504 7.966 0.538 RESID 58 (D): N 112.832 112.832 119.689 -6.857 RESID 58 (D): HA 4.488 4.488 4.584 -0.096 RESID 58 (D): CA 53.608 53.608 55.371 -1.763 RESID 58 (D): CB 40.304 40.304 40.868 -0.564 RESID 58 (D): H 8.198 8.198 8.571 -0.373 RESID 59 (V): N 122.073 122.073 119.257 2.816 RESID 59 (V): HA 3.593 3.593 4.139 -0.546 RESID 59 (V): CA 63.840 63.840 61.152 2.688 RESID 59 (V): CB 32.322 32.322 32.779 -0.457 RESID 59 (V): H 7.353 7.353 7.517 -0.164 RESID 60 (K): N 125.064 125.064 123.689 1.375 RESID 60 (K): HA 4.447 4.447 4.544 -0.097 RESID 60 (K): CA 56.185 56.185 55.510 0.675 RESID 60 (K): CB 33.105 33.105 33.498 -0.393 RESID 60 (K): H 8.339 8.339 8.329 0.010 RESID 61 (L): N 121.612 121.612 122.772 -1.160 RESID 61 (L): HA 3.776 3.776 3.995 -0.219 RESID 61 (L): CA 57.987 57.987 57.926 0.061 RESID 61 (L): CB 40.832 40.832 41.713 -0.881 RESID 61 (L): H 9.423 9.423 8.890 0.533 RESID 62 (G): N 104.008 104.008 103.428 0.580 RESID 62 (G): CA 46.772 46.772 45.708 1.064 RESID 62 (G): H 9.107 9.107 7.883 1.224 RESID 63 (A): N 122.025 122.025 122.525 -0.500 RESID 63 (A): HA 4.273 4.273 4.431 -0.158 RESID 63 (A): CA 53.421 53.421 53.253 0.168 RESID 63 (A): CB 18.816 18.816 18.949 -0.133 RESID 63 (A): H 7.755 7.755 7.639 0.116 RESID 64 (L): N 115.454 115.454 115.512 -0.058 RESID 64 (L): HA 4.068 4.068 4.269 -0.201 RESID 64 (L): CA 55.567 55.567 54.980 0.588 RESID 64 (L): CB 42.136 42.136 42.295 -0.159 RESID 64 (L): H 7.214 7.214 7.301 -0.087 RESID 65 (K): N 114.830 114.830 114.517 0.313 RESID 65 (K): HA 3.838 3.838 3.879 -0.041 RESID 65 (K): CA 56.737 56.737 56.621 0.116 RESID 65 (K): CB 29.307 29.307 29.294 0.013 RESID 65 (K): H 7.642 7.642 7.691 -0.049 RESID 66 (L): N 119.305 119.305 119.550 -0.245 RESID 66 (L): HA 4.163 4.163 4.308 -0.145 RESID 66 (L): CA 54.847 54.847 54.553 0.294 RESID 66 (L): CB 42.712 42.712 43.096 -0.383 RESID 66 (L): H 8.516 8.516 7.637 0.879 RESID 67 (K): N 121.480 121.480 122.950 -1.470 RESID 67 (K): HA 4.497 4.497 4.398 0.099 RESID 67 (K): CA 54.152 54.152 55.696 -1.544 RESID 67 (K): CB 31.999 31.999 32.301 -0.302 RESID 67 (K): H 7.955 7.955 8.088 -0.133 RESID 68 (P): HA 4.169 4.169 4.672 -0.503 RESID 68 (P): CA 64.389 64.389 65.131 -0.742 RESID 68 (P): CB 32.214 32.214 32.188 0.027 RESID 69 (N): N 115.414 115.414 115.840 -0.426 RESID 69 (N): HA 3.962 3.962 4.541 -0.579 RESID 69 (N): CA 55.021 55.021 53.895 1.126 RESID 69 (N): CB 37.047 37.047 37.348 -0.301 RESID 69 (N): H 8.966 8.966 8.298 0.668 RESID 70 (T): N 115.426 115.426 117.192 -1.766 RESID 70 (T): HA 3.949 3.949 4.079 -0.130 RESID 70 (T): CA 65.247 65.247 64.088 1.159 RESID 70 (T): CB 70.132 70.132 69.650 0.482 RESID 70 (T): H 7.712 7.712 7.776 -0.064 RESID 71 (K): N 124.603 124.603 125.296 -0.693 RESID 71 (K): HA 5.179 5.179 5.036 0.143 RESID 71 (K): CA 55.340 55.340 55.335 0.005 RESID 71 (K): CB 33.729 33.729 34.078 -0.349 RESID 71 (K): H 8.284 8.284 8.276 0.008 RESID 72 (I): N 123.505 123.505 123.702 -0.197 RESID 72 (I): HA 4.511 4.511 4.382 0.129 RESID 72 (I): CA 59.636 59.636 59.274 0.362 RESID 72 (I): CB 40.827 40.827 39.428 1.399 RESID 72 (I): H 9.142 9.142 8.438 0.704 RESID 73 (M): N 123.090 123.090 125.898 -2.808 RESID 73 (M): HA 5.122 5.122 5.126 -0.004 RESID 73 (M): CA 54.949 54.949 55.232 -0.283 RESID 73 (M): CB 35.143 35.143 35.021 0.122 RESID 73 (M): H 8.556 8.556 8.894 -0.338 RESID 74 (M): N 124.481 124.481 120.924 3.557 RESID 74 (M): HA 5.288 5.288 4.981 0.307 RESID 74 (M): CA 54.862 54.862 55.152 -0.290 RESID 74 (M): CB 36.294 36.294 35.731 0.562 RESID 74 (M): H 8.924 8.924 8.625 0.299 RESID 75 (M): N 123.963 123.963 122.671 1.292 RESID 75 (M): HA 5.093 5.093 5.041 0.052 RESID 75 (M): CA 54.265 54.265 54.329 -0.064 RESID 75 (M): CB 35.566 35.566 34.886 0.680 RESID 75 (M): H 9.112 9.112 8.674 0.438 RESID 76 (G): N 109.773 109.773 111.644 -1.871 RESID 76 (G): CA 45.901 45.901 45.259 0.642 RESID 76 (G): H 8.711 8.711 8.718 -0.007 RESID 77 (T): N 113.345 113.345 115.053 -1.708 RESID 77 (T): HA 4.787 4.787 4.634 0.153 RESID 77 (T): CA 60.728 60.728 59.860 0.868 RESID 77 (T): CB 71.481 71.481 70.566 0.916 RESID 77 (T): H 8.280 8.280 8.170 0.110 RESID 78 (R): N 122.844 122.844 126.442 -3.598 RESID 78 (R): HA 4.148 4.148 4.493 -0.345 RESID 78 (R): CA 56.881 56.881 54.639 2.242 RESID 78 (R): CB 31.607 31.607 31.176 0.431 RESID 78 (R): H 8.852 8.852 8.302 0.550 RESID 79 (E): N 122.181 122.181 121.459 0.722 RESID 79 (E): HA 4.206 4.206 4.146 0.060 RESID 79 (E): CA 57.007 57.007 56.387 0.620 RESID 79 (E): CB 30.764 30.764 30.111 0.653 RESID 79 (E): H 8.300 8.300 8.288 0.012 RESID 80 (E): N 126.965 126.965 120.132 6.833 RESID 80 (E): HA 4.049 4.049 4.061 -0.012 RESID 80 (E): CA 58.328 58.328 58.180 0.148 RESID 80 (E): CB 31.287 31.287 29.660 1.627 RESID 80 (E): H 8.015 8.015 8.691 -0.676 N HA C CA CB H RESID 3 (L): -1.427 -0.026 ----- 0.141 0.136 0.122 RESID 4 (P): ----- 0.015 ----- 0.826 -0.872 ----- RESID 5 (I): 3.988 -0.476 ----- 0.368 1.262 0.621 RESID 6 (I): -0.852 0.194 ----- -1.027 -0.115 -0.158 RESID 7 (V): -1.152 0.200 ----- 0.844 -0.213 0.023 RESID 8 (K): -0.571 0.039 ----- 0.527 1.243 0.400 RESID 9 (W): -2.628 0.307 ----- 1.017 0.686 0.411 RESID 10 (G): 0.783 ----- ----- 1.859 ----- 0.101 RESID 11 (G): -0.795 ----- ----- 0.068 ----- 0.436 RESID 12 (Q): 0.544 -0.145 ----- -0.035 0.137 0.024 RESID 13 (E): 1.153 0.029 ----- 0.309 -0.295 -0.222 RESID 14 (Y): 1.203 -0.181 ----- 0.438 -0.562 0.576 RESID 15 (S): -1.005 0.144 ----- 0.059 -0.408 0.146 RESID 16 (V): 3.730 -0.147 ----- -0.096 -0.700 0.201 RESID 17 (T): -2.450 -0.141 ----- 0.559 1.220 0.156 RESID 18 (T): -8.681 0.016 ----- -1.186 0.210 -1.243 RESID 19 (L): -0.080 0.266 ----- -0.021 -0.194 0.565 RESID 20 (S): 3.033 0.031 ----- 0.022 1.397 1.041 RESID 21 (E): -4.965 -0.225 ----- -0.403 1.692 -0.640 RESID 22 (D): -2.235 0.134 ----- -0.561 1.898 -0.500 RESID 23 (D): 1.451 0.081 ----- 1.121 0.274 -0.794 RESID 24 (T): -1.071 0.486 ----- 1.017 1.788 1.892 RESID 25 (V): -0.877 -0.363 ----- 0.353 0.456 -0.355 RESID 26 (L): 1.442 -0.132 ----- 0.394 0.489 1.220 RESID 27 (D): -0.432 -0.146 ----- 1.821 0.398 -0.741 RESID 28 (L): 1.916 -0.127 ----- 1.172 -1.148 0.462 RESID 29 (K): -0.545 0.576 ----- -0.840 2.130 -0.118 RESID 30 (Q): 0.508 -0.106 ----- 1.097 -0.221 1.065 RESID 31 (F): 1.367 -0.082 ----- 1.457 -0.233 0.605 RESID 32 (L): 0.191 -0.270 ----- -0.448 -0.016 0.368 RESID 33 (K): 7.203 -0.081 ----- 0.972 0.128 -0.243 RESID 34 (T): 2.455 -0.319 ----- 1.205 -0.149 0.192 RESID 35 (L): -3.019 -0.108 ----- -0.137 1.540 -0.851 RESID 36 (T): -4.927 -0.370 ----- 0.506 2.296 0.037 RESID 37 (G): 0.334 ----- ----- 1.074 ----- 0.614 RESID 38 (V): 3.660 -0.397 ----- 2.071 -2.151 0.062 RESID 39 (L): 5.088 -0.398 ----- 1.149 0.451 0.310 RESID 40 (P): ----- -0.720 ----- 2.268 0.345 ----- RESID 41 (E): -3.270 -0.002 ----- 0.401 -0.629 1.068 RESID 42 (R): 2.246 -0.093 ----- -1.439 -0.830 0.391 RESID 43 (Q): 0.339 -0.473 ----- 1.869 -0.299 -0.756 RESID 44 (K): 1.795 -0.246 ----- 1.628 -0.589 0.045 RESID 45 (L): 0.326 0.661 ----- -1.680 0.887 -0.052 RESID 46 (L): -1.430 -0.013 ----- -1.118 0.858 0.869 RESID 47 (G): 2.108 ----- ----- 0.842 ----- -0.097 RESID 48 (L): 2.497 0.400 ----- -2.551 -0.717 0.188 RESID 49 (K): 6.170 0.276 ----- 0.626 3.142 1.270 RESID 50 (V): -1.783 -0.184 ----- 0.336 -0.958 0.117 RESID 51 (K): 1.732 -0.108 ----- 0.548 -0.145 0.303 RESID 52 (G): -0.837 ----- ----- 0.742 ----- 0.342 RESID 53 (K): -0.745 0.167 ----- 0.662 1.306 -0.050 RESID 54 (P): ----- 0.078 ----- -0.354 0.243 ----- RESID 55 (A): 7.063 0.205 ----- -0.239 2.144 0.014 RESID 56 (E): 4.067 0.171 ----- -3.173 0.893 -0.452 RESID 57 (N): 5.183 -0.455 ----- 1.116 0.456 0.538 RESID 58 (D): -6.857 -0.096 ----- -1.763 -0.564 -0.373 RESID 59 (V): 2.816 -0.546 ----- 2.688 -0.457 -0.164 RESID 60 (K): 1.375 -0.097 ----- 0.675 -0.393 0.010 RESID 61 (L): -1.160 -0.219 ----- 0.061 -0.881 0.533 RESID 62 (G): 0.580 ----- ----- 1.064 ----- 1.224 RESID 63 (A): -0.500 -0.158 ----- 0.168 -0.133 0.116 RESID 64 (L): -0.058 -0.201 ----- 0.588 -0.159 -0.087 RESID 65 (K): 0.313 -0.041 ----- 0.116 0.013 -0.049 RESID 66 (L): -0.245 -0.145 ----- 0.294 -0.383 0.879 RESID 67 (K): -1.470 0.099 ----- -1.544 -0.302 -0.133 RESID 68 (P): ----- -0.503 ----- -0.742 0.027 ----- RESID 69 (N): -0.426 -0.579 ----- 1.126 -0.301 0.668 RESID 70 (T): -1.766 -0.130 ----- 1.159 0.482 -0.064 RESID 71 (K): -0.693 0.143 ----- 0.005 -0.349 0.008 RESID 72 (I): -0.197 0.129 ----- 0.362 1.399 0.704 RESID 73 (M): -2.808 -0.004 ----- -0.283 0.122 -0.338 RESID 74 (M): 3.557 0.307 ----- -0.290 0.562 0.299 RESID 75 (M): 1.292 0.052 ----- -0.064 0.680 0.438 RESID 76 (G): -1.871 ----- ----- 0.642 ----- -0.007 RESID 77 (T): -1.708 0.153 ----- 0.868 0.916 0.110 RESID 78 (R): -3.598 -0.345 ----- 2.242 0.431 0.550 RESID 79 (E): 0.722 0.060 ----- 0.620 0.653 0.012 RESID 80 (E): 6.833 -0.012 ----- 0.148 1.627 -0.676 DATA CS_STAT_INFO N RMS: 2.915 ppm Count: 75 Average Difference: -0.316 +/- 2.917 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 86 Average Difference: 0.045 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 79 Average Difference: -0.348 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 72 Average Difference: -0.302 +/- 0.936 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 75 Average Difference: -0.179 +/- 0.546 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 122.849 3.165 RESID 2 (A): HA 4.033 4.033 4.544 -0.511 RESID 2 (A): CA 53.215 53.215 51.661 1.554 RESID 2 (A): CB 19.376 19.376 19.776 -0.401 RESID 2 (A): H 8.410 8.410 8.432 -0.022 RESID 3 (L): N 123.255 123.255 123.846 -0.591 RESID 3 (L): HA 4.646 4.646 4.573 0.073 RESID 3 (L): CA 51.817 51.817 52.020 -0.203 RESID 3 (L): CB 43.557 43.557 43.413 0.144 RESID 3 (L): H 8.271 8.271 8.353 -0.082 RESID 4 (P): HA 4.606 4.606 4.585 0.021 RESID 4 (P): CA 63.240 63.240 62.385 0.855 RESID 4 (P): CB 32.070 32.070 32.740 -0.670 RESID 5 (I): N 122.161 122.161 118.106 4.055 RESID 5 (I): HA 4.359 4.359 4.861 -0.502 RESID 5 (I): CA 60.833 60.833 60.442 0.391 RESID 5 (I): CB 43.943 43.943 42.797 1.146 RESID 5 (I): H 8.317 8.317 7.678 0.639 RESID 6 (I): N 125.649 125.649 125.942 -0.293 RESID 6 (I): HA 4.921 4.921 4.739 0.182 RESID 6 (I): CA 59.865 59.865 60.879 -1.014 RESID 6 (I): CB 40.264 40.264 40.379 -0.115 RESID 6 (I): H 8.408 8.408 8.556 -0.148 RESID 7 (V): N 125.741 125.741 127.005 -1.264 RESID 7 (V): HA 4.930 4.930 4.734 0.196 RESID 7 (V): CA 60.363 60.363 59.517 0.847 RESID 7 (V): CB 34.759 34.759 34.958 -0.199 RESID 7 (V): H 9.155 9.155 9.150 0.005 RESID 8 (K): N 128.098 128.098 128.760 -0.662 RESID 8 (K): HA 5.232 5.232 5.206 0.026 RESID 8 (K): CA 55.275 55.275 54.750 0.525 RESID 8 (K): CB 34.935 34.935 33.599 1.336 RESID 8 (K): H 9.174 9.174 8.826 0.348 RESID 9 (W): N 125.952 125.952 128.447 -2.495 RESID 9 (W): HA 5.185 5.185 4.906 0.279 RESID 9 (W): CA 57.734 57.734 56.858 0.876 RESID 9 (W): CB 31.561 31.561 31.203 0.358 RESID 9 (W): H 8.844 8.844 8.438 0.406 RESID 10 (G): N 117.044 117.044 116.423 0.621 RESID 10 (G): CA 47.101 47.101 44.918 2.183 RESID 10 (G): H 8.683 8.683 8.486 0.197 RESID 11 (G): N 109.364 109.364 109.219 0.145 RESID 11 (G): CA 45.460 45.460 45.457 0.003 RESID 11 (G): H 8.600 8.600 8.126 0.474 RESID 12 (Q): N 119.388 119.388 118.911 0.477 RESID 12 (Q): HA 4.483 4.483 4.648 -0.165 RESID 12 (Q): CA 54.502 54.502 54.449 0.053 RESID 12 (Q): CB 32.178 32.178 32.043 0.135 RESID 12 (Q): H 7.865 7.865 7.883 -0.018 RESID 13 (E): N 119.756 119.756 118.549 1.207 RESID 13 (E): HA 4.880 4.880 4.839 0.041 RESID 13 (E): CA 55.655 55.655 55.290 0.365 RESID 13 (E): CB 32.306 32.306 32.606 -0.300 RESID 13 (E): H 8.172 8.172 8.348 -0.176 RESID 14 (Y): N 122.812 122.812 121.630 1.182 RESID 14 (Y): HA 4.601 4.601 4.765 -0.164 RESID 14 (Y): CA 57.246 57.246 56.824 0.422 RESID 14 (Y): CB 40.544 40.544 41.297 -0.753 RESID 14 (Y): H 9.381 9.381 8.796 0.585 RESID 15 (S): N 118.339 118.339 119.414 -1.075 RESID 15 (S): HA 4.747 4.747 4.604 0.143 RESID 15 (S): CA 58.099 58.099 58.304 -0.205 RESID 15 (S): CB 63.394 63.394 63.861 -0.467 RESID 15 (S): H 8.802 8.802 8.863 -0.061 RESID 16 (V): N 128.611 128.611 124.797 3.814 RESID 16 (V): HA 4.205 4.205 4.276 -0.071 RESID 16 (V): CA 62.344 62.344 62.612 -0.268 RESID 16 (V): CB 32.528 32.528 32.936 -0.408 RESID 16 (V): H 9.005 9.005 8.721 0.284 RESID 17 (T): N 116.170 116.170 117.636 -1.466 RESID 17 (T): HA 4.533 4.533 4.676 -0.143 RESID 17 (T): CA 62.331 62.331 61.971 0.360 RESID 17 (T): CB 70.040 70.040 69.454 0.586 RESID 17 (T): H 8.746 8.746 8.575 0.171 RESID 18 (T): N 107.517 107.517 116.338 -8.821 RESID 18 (T): HA 4.173 4.173 4.165 0.008 RESID 18 (T): CA 61.772 61.772 62.872 -1.100 RESID 18 (T): CB 69.121 69.121 68.731 0.390 RESID 18 (T): H 6.812 6.812 8.022 -1.210 RESID 19 (L): N 123.019 123.019 121.894 1.125 RESID 19 (L): HA 4.583 4.583 4.199 0.384 RESID 19 (L): CA 54.180 54.180 54.580 -0.400 RESID 19 (L): CB 42.711 42.711 43.702 -0.991 RESID 19 (L): H 8.388 8.388 7.651 0.737 RESID 20 (S): N 117.870 117.870 113.822 4.048 RESID 20 (S): HA 4.863 4.863 4.782 0.081 RESID 20 (S): CA 56.832 56.832 56.673 0.159 RESID 20 (S): CB 67.845 67.845 66.467 1.378 RESID 20 (S): H 9.714 9.714 8.822 0.892 RESID 21 (E): N 116.130 116.130 120.651 -4.521 RESID 21 (E): HA 3.740 3.740 4.066 -0.326 RESID 21 (E): CA 59.134 59.134 59.220 -0.086 RESID 21 (E): CB 30.854 30.854 29.184 1.670 RESID 21 (E): H 8.491 8.491 9.031 -0.540 RESID 22 (D): N 115.741 115.741 118.095 -2.354 RESID 22 (D): HA 4.650 4.650 4.618 0.032 RESID 22 (D): CA 55.156 55.156 55.683 -0.527 RESID 22 (D): CB 42.579 42.579 40.550 2.029 RESID 22 (D): H 7.936 7.936 8.501 -0.565 RESID 23 (D): N 119.945 119.945 119.067 0.878 RESID 23 (D): HA 4.841 4.841 4.910 -0.069 RESID 23 (D): CA 55.223 55.223 54.132 1.091 RESID 23 (D): CB 42.782 42.782 42.393 0.389 RESID 23 (D): H 7.313 7.313 7.783 -0.470 RESID 24 (T): N 107.918 107.918 108.409 -0.491 RESID 24 (T): HA 5.328 5.328 4.817 0.511 RESID 24 (T): CA 60.989 60.989 60.171 0.818 RESID 24 (T): CB 74.287 74.287 72.295 1.992 RESID 24 (T): H 9.630 9.630 7.847 1.783 RESID 25 (V): N 120.192 120.192 121.630 -1.438 RESID 25 (V): HA 3.334 3.334 3.682 -0.348 RESID 25 (V): CA 67.626 67.626 67.151 0.475 RESID 25 (V): CB 32.149 32.149 31.179 0.970 RESID 25 (V): H 8.260 8.260 8.900 -0.640 RESID 26 (L): N 119.941 119.941 118.379 1.562 RESID 26 (L): HA 3.872 3.872 4.038 -0.166 RESID 26 (L): CA 58.592 58.592 58.273 0.320 RESID 26 (L): CB 41.716 41.716 41.307 0.409 RESID 26 (L): H 8.523 8.523 7.302 1.221 RESID 27 (D): N 118.322 118.322 119.127 -0.805 RESID 27 (D): HA 4.273 4.273 4.421 -0.148 RESID 27 (D): CA 58.663 58.663 57.560 1.103 RESID 27 (D): CB 40.931 40.931 40.988 -0.057 RESID 27 (D): H 7.581 7.581 8.138 -0.557 RESID 28 (L): N 122.021 122.021 120.199 1.822 RESID 28 (L): HA 4.083 4.083 4.163 -0.080 RESID 28 (L): CA 58.772 58.772 58.044 0.728 RESID 28 (L): CB 41.225 41.225 42.359 -1.134 RESID 28 (L): H 7.837 7.837 7.626 0.211 RESID 29 (K): N 119.086 119.086 119.708 -0.622 RESID 29 (K): HA 4.520 4.520 3.927 0.593 RESID 29 (K): CA 59.787 59.787 60.358 -0.571 RESID 29 (K): CB 34.297 34.297 32.142 2.155 RESID 29 (K): H 8.467 8.467 8.538 -0.071 RESID 30 (Q): N 119.268 119.268 117.981 1.287 RESID 30 (Q): HA 3.932 3.932 4.033 -0.101 RESID 30 (Q): CA 59.663 59.663 58.639 1.024 RESID 30 (Q): CB 27.806 27.806 27.959 -0.153 RESID 30 (Q): H 9.049 9.049 8.130 0.919 RESID 31 (F): N 121.690 121.690 120.171 1.519 RESID 31 (F): HA 4.218 4.218 4.289 -0.071 RESID 31 (F): CA 61.967 61.967 60.705 1.262 RESID 31 (F): CB 39.374 39.374 39.665 -0.291 RESID 31 (F): H 8.039 8.039 7.435 0.604 RESID 32 (L): N 118.232 118.232 117.997 0.235 RESID 32 (L): HA 3.637 3.637 4.049 -0.412 RESID 32 (L): CA 57.708 57.708 58.254 -0.546 RESID 32 (L): CB 41.270 41.270 41.304 -0.034 RESID 32 (L): H 8.776 8.776 8.236 0.540 RESID 33 (K): N 125.920 125.920 118.699 7.221 RESID 33 (K): HA 3.802 3.802 3.883 -0.081 RESID 33 (K): CA 60.116 60.116 59.179 0.937 RESID 33 (K): CB 31.701 31.701 31.594 0.107 RESID 33 (K): H 8.237 8.237 8.517 -0.280 RESID 34 (T): N 114.544 114.544 112.141 2.403 RESID 34 (T): HA 3.773 3.773 4.087 -0.314 RESID 34 (T): CA 65.749 65.749 64.547 1.202 RESID 34 (T): CB 68.620 68.620 68.756 -0.136 RESID 34 (T): H 7.281 7.281 7.102 0.179 RESID 35 (L): N 117.590 117.590 120.324 -2.734 RESID 35 (L): HA 4.018 4.018 4.140 -0.122 RESID 35 (L): CA 57.015 57.015 57.145 -0.130 RESID 35 (L): CB 44.003 44.003 42.541 1.462 RESID 35 (L): H 6.752 6.752 7.665 -0.913 RESID 36 (T): N 104.865 104.865 109.215 -4.350 RESID 36 (T): HA 3.967 3.967 4.310 -0.343 RESID 36 (T): CA 62.756 62.756 61.898 0.858 RESID 36 (T): CB 72.343 72.343 69.832 2.511 RESID 36 (T): H 7.675 7.675 7.629 0.046 RESID 37 (G): N 109.795 109.795 109.170 0.625 RESID 37 (G): CA 45.559 45.559 44.589 0.970 RESID 37 (G): H 7.971 7.971 7.352 0.619 RESID 38 (V): N 122.557 122.557 118.850 3.707 RESID 38 (V): HA 3.638 3.638 3.988 -0.350 RESID 38 (V): CA 62.437 62.437 60.321 2.116 RESID 38 (V): CB 31.390 31.390 33.478 -2.088 RESID 38 (V): H 7.533 7.533 7.316 0.217 RESID 39 (L): N 127.828 127.828 123.093 4.735 RESID 39 (L): HA 3.994 3.994 4.425 -0.431 RESID 39 (L): CA 54.437 54.437 53.317 1.120 RESID 39 (L): CB 40.557 40.557 40.169 0.388 RESID 39 (L): H 8.634 8.634 8.263 0.371 RESID 40 (P): HA 3.839 3.839 4.617 -0.778 RESID 40 (P): CA 66.989 66.989 64.647 2.342 RESID 40 (P): CB 32.322 32.322 31.875 0.447 RESID 41 (E): N 114.752 114.752 118.097 -3.345 RESID 41 (E): HA 4.071 4.071 4.105 -0.034 RESID 41 (E): CA 58.938 58.938 58.545 0.393 RESID 41 (E): CB 28.824 28.824 29.220 -0.396 RESID 41 (E): H 9.746 9.746 8.606 1.140 RESID 42 (R): N 118.145 118.145 115.911 2.234 RESID 42 (R): HA 4.315 4.315 4.463 -0.148 RESID 42 (R): CA 55.448 55.448 56.796 -1.348 RESID 42 (R): CB 31.105 31.105 31.753 -0.648 RESID 42 (R): H 7.938 7.938 7.582 0.356 RESID 43 (Q): N 118.250 118.250 118.541 -0.291 RESID 43 (Q): HA 4.251 4.251 4.793 -0.542 RESID 43 (Q): CA 56.537 56.537 54.728 1.809 RESID 43 (Q): CB 30.992 30.992 30.865 0.127 RESID 43 (Q): H 7.034 7.034 7.804 -0.770 RESID 44 (K): N 122.693 122.693 119.700 2.993 RESID 44 (K): HA 4.464 4.464 4.741 -0.277 RESID 44 (K): CA 55.552 55.552 54.512 1.040 RESID 44 (K): CB 34.325 34.325 34.953 -0.628 RESID 44 (K): H 8.806 8.806 8.959 -0.153 RESID 45 (L): N 124.806 124.806 124.232 0.574 RESID 45 (L): HA 4.943 4.943 4.251 0.692 RESID 45 (L): CA 53.542 53.542 55.062 -1.520 RESID 45 (L): CB 41.821 41.821 40.888 0.933 RESID 45 (L): H 8.704 8.704 8.738 -0.034 RESID 46 (L): N 124.709 124.709 126.124 -1.415 RESID 46 (L): HA 4.358 4.358 4.337 0.021 RESID 46 (L): CA 55.759 55.759 57.050 -1.291 RESID 46 (L): CB 42.526 42.526 41.678 0.848 RESID 46 (L): H 8.751 8.751 7.890 0.861 RESID 47 (G): N 109.276 109.276 106.962 2.314 RESID 47 (G): CA 45.560 45.560 44.699 0.861 RESID 47 (G): H 8.300 8.300 8.386 -0.086 RESID 48 (L): N 119.707 119.707 117.470 2.237 RESID 48 (L): HA 4.590 4.590 4.203 0.387 RESID 48 (L): CA 53.945 53.945 56.494 -2.549 RESID 48 (L): CB 41.414 41.414 42.151 -0.737 RESID 48 (L): H 7.581 7.581 7.423 0.158 RESID 49 (K): N 124.527 124.527 117.074 7.453 RESID 49 (K): HA 4.852 4.852 4.603 0.249 RESID 49 (K): CA 55.663 55.663 54.757 0.906 RESID 49 (K): CB 37.581 37.581 34.642 2.938 RESID 49 (K): H 8.606 8.606 7.222 1.384 RESID 50 (V): N 119.184 119.184 121.032 -1.848 RESID 50 (V): HA 4.113 4.113 4.388 -0.275 RESID 50 (V): CA 61.865 61.865 60.595 1.270 RESID 50 (V): CB 34.734 34.734 34.557 0.177 RESID 50 (V): H 8.799 8.799 8.351 0.448 RESID 51 (K): N 127.069 127.069 124.402 2.667 RESID 51 (K): HA 3.824 3.824 3.954 -0.130 RESID 51 (K): CA 57.407 57.407 57.103 0.304 RESID 51 (K): CB 30.655 30.655 30.816 -0.161 RESID 51 (K): H 9.451 9.451 9.171 0.280 RESID 52 (G): N 102.671 102.671 102.763 -0.092 RESID 52 (G): CA 45.810 45.810 45.122 0.688 RESID 52 (G): H 8.512 8.512 8.361 0.151 RESID 53 (K): N 121.307 121.307 121.837 -0.530 RESID 53 (K): HA 4.829 4.829 4.650 0.179 RESID 53 (K): CA 53.616 53.616 53.011 0.605 RESID 53 (K): CB 33.940 33.940 32.606 1.334 RESID 53 (K): H 7.781 7.781 7.850 -0.069 RESID 54 (P): HA 4.376 4.376 4.303 0.073 RESID 54 (P): CA 63.817 63.817 64.066 -0.249 RESID 54 (P): CB 32.151 32.151 31.886 0.265 RESID 55 (A): N 125.654 125.654 120.358 5.296 RESID 55 (A): HA 4.138 4.138 3.995 0.143 RESID 55 (A): CA 52.664 52.664 52.885 -0.221 RESID 55 (A): CB 20.044 20.044 17.811 2.233 RESID 55 (A): H 8.114 8.114 7.972 0.142 RESID 56 (E): N 122.313 122.313 118.923 3.390 RESID 56 (E): HA 4.215 4.215 4.037 0.178 RESID 56 (E): CA 56.089 56.089 59.075 -2.986 RESID 56 (E): CB 31.086 31.086 30.066 1.020 RESID 56 (E): H 8.179 8.179 8.679 -0.500 RESID 57 (N): N 115.140 115.140 109.781 5.359 RESID 57 (N): HA 4.229 4.229 4.693 -0.464 RESID 57 (N): CA 55.199 55.199 53.826 1.373 RESID 57 (N): CB 39.227 39.227 38.721 0.506 RESID 57 (N): H 8.504 8.504 7.927 0.577 RESID 58 (D): N 112.832 112.832 120.979 -8.147 RESID 58 (D): HA 4.488 4.488 4.504 -0.016 RESID 58 (D): CA 53.608 53.608 54.979 -1.371 RESID 58 (D): CB 40.304 40.304 40.892 -0.588 RESID 58 (D): H 8.198 8.198 8.488 -0.290 RESID 59 (V): N 122.073 122.073 119.409 2.664 RESID 59 (V): HA 3.593 3.593 4.012 -0.419 RESID 59 (V): CA 63.840 63.840 62.217 1.623 RESID 59 (V): CB 32.322 32.322 32.818 -0.496 RESID 59 (V): H 7.353 7.353 7.490 -0.137 RESID 60 (K): N 125.064 125.064 123.416 1.648 RESID 60 (K): HA 4.447 4.447 4.637 -0.190 RESID 60 (K): CA 56.185 56.185 55.314 0.871 RESID 60 (K): CB 33.105 33.105 34.080 -0.975 RESID 60 (K): H 8.339 8.339 8.282 0.057 RESID 61 (L): N 121.612 121.612 122.253 -0.641 RESID 61 (L): HA 3.776 3.776 4.018 -0.242 RESID 61 (L): CA 57.987 57.987 58.017 -0.031 RESID 61 (L): CB 40.832 40.832 41.842 -1.010 RESID 61 (L): H 9.423 9.423 8.842 0.581 RESID 62 (G): N 104.008 104.008 103.376 0.632 RESID 62 (G): CA 46.772 46.772 45.725 1.047 RESID 62 (G): H 9.107 9.107 8.084 1.023 RESID 63 (A): N 122.025 122.025 123.081 -1.056 RESID 63 (A): HA 4.273 4.273 4.408 -0.135 RESID 63 (A): CA 53.421 53.421 53.495 -0.074 RESID 63 (A): CB 18.816 18.816 18.933 -0.117 RESID 63 (A): H 7.755 7.755 7.606 0.149 RESID 64 (L): N 115.454 115.454 116.322 -0.868 RESID 64 (L): HA 4.068 4.068 4.087 -0.019 RESID 64 (L): CA 55.567 55.567 55.961 -0.394 RESID 64 (L): CB 42.136 42.136 42.190 -0.054 RESID 64 (L): H 7.214 7.214 7.700 -0.486 RESID 65 (K): N 114.830 114.830 113.135 1.695 RESID 65 (K): HA 3.838 3.838 3.862 -0.024 RESID 65 (K): CA 56.737 56.737 56.642 0.096 RESID 65 (K): CB 29.307 29.307 29.259 0.048 RESID 65 (K): H 7.642 7.642 7.649 -0.007 RESID 66 (L): N 119.305 119.305 119.477 -0.172 RESID 66 (L): HA 4.163 4.163 4.261 -0.098 RESID 66 (L): CA 54.847 54.847 54.657 0.190 RESID 66 (L): CB 42.712 42.712 42.843 -0.131 RESID 66 (L): H 8.516 8.516 7.721 0.795 RESID 67 (K): N 121.480 121.480 122.885 -1.405 RESID 67 (K): HA 4.497 4.497 4.390 0.107 RESID 67 (K): CA 54.152 54.152 55.742 -1.590 RESID 67 (K): CB 31.999 31.999 32.341 -0.342 RESID 67 (K): H 7.955 7.955 8.120 -0.165 RESID 68 (P): HA 4.169 4.169 4.732 -0.563 RESID 68 (P): CA 64.389 64.389 64.988 -0.599 RESID 68 (P): CB 32.214 32.214 32.320 -0.106 RESID 69 (N): N 115.414 115.414 115.415 -0.001 RESID 69 (N): HA 3.962 3.962 4.580 -0.618 RESID 69 (N): CA 55.021 55.021 53.611 1.410 RESID 69 (N): CB 37.047 37.047 37.491 -0.444 RESID 69 (N): H 8.966 8.966 8.192 0.774 RESID 70 (T): N 115.426 115.426 115.894 -0.468 RESID 70 (T): HA 3.949 3.949 4.039 -0.090 RESID 70 (T): CA 65.247 65.247 63.903 1.344 RESID 70 (T): CB 70.132 70.132 69.039 1.093 RESID 70 (T): H 7.712 7.712 7.691 0.021 RESID 71 (K): N 124.603 124.603 125.395 -0.792 RESID 71 (K): HA 5.179 5.179 5.154 0.025 RESID 71 (K): CA 55.340 55.340 55.342 -0.002 RESID 71 (K): CB 33.729 33.729 34.552 -0.823 RESID 71 (K): H 8.284 8.284 8.412 -0.128 RESID 72 (I): N 123.505 123.505 123.460 0.045 RESID 72 (I): HA 4.511 4.511 4.389 0.122 RESID 72 (I): CA 59.636 59.636 59.231 0.405 RESID 72 (I): CB 40.827 40.827 39.525 1.302 RESID 72 (I): H 9.142 9.142 8.427 0.715 RESID 73 (M): N 123.090 123.090 125.909 -2.819 RESID 73 (M): HA 5.122 5.122 5.173 -0.051 RESID 73 (M): CA 54.949 54.949 55.134 -0.185 RESID 73 (M): CB 35.143 35.143 35.241 -0.098 RESID 73 (M): H 8.556 8.556 8.907 -0.351 RESID 74 (M): N 124.481 124.481 121.350 3.131 RESID 74 (M): HA 5.288 5.288 4.942 0.346 RESID 74 (M): CA 54.862 54.862 55.022 -0.160 RESID 74 (M): CB 36.294 36.294 35.276 1.018 RESID 74 (M): H 8.924 8.924 8.727 0.197 RESID 75 (M): N 123.963 123.963 123.610 0.353 RESID 75 (M): HA 5.093 5.093 5.023 0.070 RESID 75 (M): CA 54.265 54.265 54.389 -0.124 RESID 75 (M): CB 35.566 35.566 33.826 1.740 RESID 75 (M): H 9.112 9.112 8.385 0.727 RESID 76 (G): N 109.773 109.773 111.126 -1.353 RESID 76 (G): CA 45.901 45.901 45.363 0.538 RESID 76 (G): H 8.711 8.711 8.765 -0.054 RESID 77 (T): N 113.345 113.345 114.174 -0.829 RESID 77 (T): HA 4.787 4.787 4.694 0.093 RESID 77 (T): CA 60.728 60.728 60.182 0.546 RESID 77 (T): CB 71.481 71.481 70.746 0.736 RESID 77 (T): H 8.280 8.280 8.291 -0.011 RESID 78 (R): N 122.844 122.844 125.404 -2.560 RESID 78 (R): HA 4.148 4.148 4.164 -0.016 RESID 78 (R): CA 56.881 56.881 56.620 0.261 RESID 78 (R): CB 31.607 31.607 30.896 0.711 RESID 78 (R): H 8.852 8.852 8.512 0.340 RESID 79 (E): N 122.181 122.181 121.520 0.661 RESID 79 (E): HA 4.206 4.206 4.132 0.074 RESID 79 (E): CA 57.007 57.007 57.418 -0.411 RESID 79 (E): CB 30.764 30.764 29.410 1.354 RESID 79 (E): H 8.300 8.300 8.534 -0.234 RESID 80 (E): N 126.965 126.965 122.613 4.352 RESID 80 (E): HA 4.049 4.049 4.255 -0.206 RESID 80 (E): CA 58.328 58.328 57.523 0.805 RESID 80 (E): CB 31.287 31.287 30.173 1.114 RESID 80 (E): H 8.015 8.015 8.618 -0.603 N HA C CA CB H RESID 3 (L): -0.591 0.073 ----- -0.203 0.144 -0.082 RESID 4 (P): ----- 0.021 ----- 0.855 -0.670 ----- RESID 5 (I): 4.055 -0.502 ----- 0.391 1.146 0.639 RESID 6 (I): -0.293 0.182 ----- -1.014 -0.115 -0.148 RESID 7 (V): -1.264 0.196 ----- 0.847 -0.199 0.005 RESID 8 (K): -0.662 0.026 ----- 0.525 1.336 0.348 RESID 9 (W): -2.495 0.279 ----- 0.876 0.358 0.406 RESID 10 (G): 0.621 ----- ----- 2.183 ----- 0.197 RESID 11 (G): 0.145 ----- ----- 0.003 ----- 0.474 RESID 12 (Q): 0.477 -0.165 ----- 0.053 0.135 -0.018 RESID 13 (E): 1.207 0.041 ----- 0.365 -0.300 -0.176 RESID 14 (Y): 1.182 -0.164 ----- 0.422 -0.753 0.585 RESID 15 (S): -1.075 0.143 ----- -0.205 -0.467 -0.061 RESID 16 (V): 3.814 -0.071 ----- -0.268 -0.408 0.284 RESID 17 (T): -1.466 -0.143 ----- 0.360 0.586 0.171 RESID 18 (T): -8.821 0.008 ----- -1.100 0.390 -1.210 RESID 19 (L): 1.125 0.384 ----- -0.400 -0.991 0.737 RESID 20 (S): 4.048 0.081 ----- 0.159 1.378 0.892 RESID 21 (E): -4.521 -0.326 ----- -0.086 1.670 -0.540 RESID 22 (D): -2.354 0.032 ----- -0.527 2.029 -0.565 RESID 23 (D): 0.878 -0.069 ----- 1.091 0.389 -0.470 RESID 24 (T): -0.491 0.511 ----- 0.818 1.992 1.783 RESID 25 (V): -1.438 -0.348 ----- 0.475 0.970 -0.640 RESID 26 (L): 1.562 -0.166 ----- 0.320 0.409 1.221 RESID 27 (D): -0.805 -0.148 ----- 1.103 -0.057 -0.557 RESID 28 (L): 1.822 -0.080 ----- 0.728 -1.134 0.211 RESID 29 (K): -0.622 0.593 ----- -0.571 2.155 -0.071 RESID 30 (Q): 1.287 -0.101 ----- 1.024 -0.153 0.919 RESID 31 (F): 1.519 -0.071 ----- 1.262 -0.291 0.604 RESID 32 (L): 0.235 -0.412 ----- -0.546 -0.034 0.540 RESID 33 (K): 7.221 -0.081 ----- 0.937 0.107 -0.280 RESID 34 (T): 2.403 -0.314 ----- 1.202 -0.136 0.179 RESID 35 (L): -2.734 -0.122 ----- -0.130 1.462 -0.913 RESID 36 (T): -4.350 -0.343 ----- 0.858 2.511 0.046 RESID 37 (G): 0.625 ----- ----- 0.970 ----- 0.619 RESID 38 (V): 3.707 -0.350 ----- 2.116 -2.088 0.217 RESID 39 (L): 4.735 -0.431 ----- 1.120 0.388 0.371 RESID 40 (P): ----- -0.778 ----- 2.342 0.447 ----- RESID 41 (E): -3.345 -0.034 ----- 0.393 -0.396 1.140 RESID 42 (R): 2.234 -0.148 ----- -1.348 -0.648 0.356 RESID 43 (Q): -0.291 -0.542 ----- 1.809 0.127 -0.770 RESID 44 (K): 2.993 -0.277 ----- 1.040 -0.628 -0.153 RESID 45 (L): 0.574 0.692 ----- -1.520 0.933 -0.034 RESID 46 (L): -1.415 0.021 ----- -1.291 0.848 0.861 RESID 47 (G): 2.314 ----- ----- 0.861 ----- -0.086 RESID 48 (L): 2.237 0.387 ----- -2.549 -0.737 0.158 RESID 49 (K): 7.453 0.249 ----- 0.906 2.938 1.384 RESID 50 (V): -1.848 -0.275 ----- 1.270 0.177 0.448 RESID 51 (K): 2.667 -0.130 ----- 0.304 -0.161 0.280 RESID 52 (G): -0.092 ----- ----- 0.688 ----- 0.151 RESID 53 (K): -0.530 0.179 ----- 0.605 1.334 -0.069 RESID 54 (P): ----- 0.073 ----- -0.249 0.265 ----- RESID 55 (A): 5.296 0.143 ----- -0.221 2.233 0.142 RESID 56 (E): 3.390 0.178 ----- -2.986 1.020 -0.500 RESID 57 (N): 5.359 -0.464 ----- 1.373 0.506 0.577 RESID 58 (D): -8.147 -0.016 ----- -1.371 -0.588 -0.290 RESID 59 (V): 2.664 -0.419 ----- 1.623 -0.496 -0.137 RESID 60 (K): 1.648 -0.190 ----- 0.871 -0.975 0.057 RESID 61 (L): -0.641 -0.242 ----- -0.031 -1.010 0.581 RESID 62 (G): 0.632 ----- ----- 1.047 ----- 1.023 RESID 63 (A): -1.056 -0.135 ----- -0.074 -0.117 0.149 RESID 64 (L): -0.868 -0.019 ----- -0.394 -0.054 -0.486 RESID 65 (K): 1.695 -0.024 ----- 0.096 0.048 -0.007 RESID 66 (L): -0.172 -0.098 ----- 0.190 -0.131 0.795 RESID 67 (K): -1.405 0.107 ----- -1.590 -0.342 -0.165 RESID 68 (P): ----- -0.563 ----- -0.599 -0.106 ----- RESID 69 (N): -0.001 -0.618 ----- 1.410 -0.444 0.774 RESID 70 (T): -0.468 -0.090 ----- 1.344 1.093 0.021 RESID 71 (K): -0.792 0.025 ----- -0.002 -0.823 -0.128 RESID 72 (I): 0.045 0.122 ----- 0.405 1.302 0.715 RESID 73 (M): -2.819 -0.051 ----- -0.185 -0.098 -0.351 RESID 74 (M): 3.131 0.346 ----- -0.160 1.018 0.197 RESID 75 (M): 0.353 0.070 ----- -0.124 1.740 0.727 RESID 76 (G): -1.353 ----- ----- 0.538 ----- -0.054 RESID 77 (T): -0.829 0.093 ----- 0.546 0.736 -0.011 RESID 78 (R): -2.560 -0.016 ----- 0.261 0.711 0.340 RESID 79 (E): 0.661 0.074 ----- -0.411 1.354 -0.234 RESID 80 (E): 4.352 -0.206 ----- 0.805 1.114 -0.603 DATA CS_STAT_INFO N RMS: 2.866 ppm Count: 75 Average Difference: -0.439 +/- 2.852 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 86 Average Difference: 0.050 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 79 Average Difference: -0.294 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 72 Average Difference: -0.327 +/- 0.969 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 75 Average Difference: -0.167 +/- 0.544 ppm