For BMRB entry 18709: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.832 119.832 123.742 -3.910 RESID 2 (K): HA 4.291 4.291 4.215 0.076 RESID 2 (K): C 178.301 178.301 178.252 0.049 RESID 2 (K): CA 57.039 57.039 57.484 -0.445 RESID 2 (K): CB 32.936 32.936 32.720 0.216 RESID 2 (K): H 8.346 8.346 8.310 0.036 RESID 3 (G): N 110.425 110.425 104.430 5.995 RESID 3 (G): C 174.723 174.723 174.118 0.605 RESID 3 (G): CA 44.945 44.945 45.786 -0.841 RESID 3 (G): H 8.651 8.651 7.987 0.664 RESID 4 (D): N 121.097 121.097 119.513 1.584 RESID 4 (D): HA 4.881 4.881 4.497 0.384 RESID 4 (D): CA 52.310 52.310 54.328 -2.018 RESID 4 (D): CB 41.108 41.108 39.826 1.282 RESID 4 (D): H 8.144 8.144 8.179 -0.035 RESID 5 (P): HA 4.457 4.457 4.478 -0.021 RESID 5 (P): C 178.183 178.183 176.798 1.385 RESID 5 (P): CA 63.501 63.501 63.611 -0.110 RESID 5 (P): CB 32.172 32.172 31.797 0.375 RESID 6 (K): N 119.845 119.845 118.634 1.211 RESID 6 (K): HA 4.280 4.280 4.534 -0.254 RESID 6 (K): C 177.086 177.086 176.241 0.845 RESID 6 (K): CA 55.802 55.802 55.602 0.200 RESID 6 (K): CB 32.733 32.733 33.308 -0.575 RESID 6 (K): H 8.351 8.351 7.648 0.703 RESID 7 (K): N 123.314 123.314 121.804 1.510 RESID 7 (K): HA 3.857 3.857 4.016 -0.159 RESID 7 (K): CA 54.542 54.542 55.405 -0.863 RESID 7 (K): CB 32.960 32.960 31.781 1.179 RESID 7 (K): H 7.906 7.906 7.517 0.389 RESID 8 (P): HA 4.237 4.237 4.489 -0.252 RESID 8 (P): C 177.256 177.256 177.118 0.138 RESID 8 (P): CA 62.899 62.899 62.650 0.249 RESID 8 (P): CB 31.806 31.806 32.401 -0.595 RESID 9 (R): N 124.175 124.175 120.493 3.682 RESID 9 (R): HA 4.127 4.127 4.050 0.077 RESID 9 (R): C 178.935 178.935 176.954 1.981 RESID 9 (R): CA 56.593 56.593 58.171 -1.578 RESID 9 (R): CB 30.292 30.292 30.637 -0.345 RESID 9 (R): H 8.914 8.914 8.589 0.325 RESID 10 (G): N 110.777 110.777 104.522 6.255 RESID 10 (G): C 174.366 174.366 172.452 1.914 RESID 10 (G): CA 45.288 45.288 44.411 0.877 RESID 10 (G): H 8.621 8.621 8.083 0.538 RESID 11 (K): N 119.463 119.463 120.076 -0.613 RESID 11 (K): HA 4.083 4.083 4.368 -0.285 RESID 11 (K): C 177.975 177.975 176.306 1.669 RESID 11 (K): CA 56.427 56.427 55.258 1.169 RESID 11 (K): CB 32.051 32.051 32.074 -0.023 RESID 11 (K): H 7.628 7.628 8.146 -0.518 RESID 12 (M): N 124.112 124.112 120.287 3.825 RESID 12 (M): HA 4.389 4.389 4.356 0.033 RESID 12 (M): C 176.746 176.746 175.950 0.796 RESID 12 (M): CA 54.936 54.936 56.197 -1.261 RESID 12 (M): CB 35.098 35.098 33.198 1.900 RESID 12 (M): H 8.969 8.969 7.853 1.116 RESID 13 (S): N 118.524 118.524 115.625 2.899 RESID 13 (S): HA 4.616 4.616 4.441 0.175 RESID 13 (S): C 175.799 175.799 176.386 -0.587 RESID 13 (S): CA 57.056 57.056 58.237 -1.181 RESID 13 (S): CB 65.745 65.745 63.931 1.814 RESID 13 (S): H 8.150 8.150 8.286 -0.136 RESID 14 (S): N 115.999 115.999 118.212 -2.213 RESID 14 (S): HA 4.386 4.386 4.143 0.243 RESID 14 (S): C 177.317 177.317 175.834 1.483 RESID 14 (S): CA 61.412 61.412 61.020 0.392 RESID 14 (S): CB 62.444 62.444 63.400 -0.956 RESID 14 (S): H 9.294 9.294 8.700 0.594 RESID 15 (Y): N 121.512 121.512 123.257 -1.745 RESID 15 (Y): HA 2.886 2.886 2.728 0.158 RESID 15 (Y): C 177.310 177.310 176.721 0.589 RESID 15 (Y): CA 60.365 60.365 58.753 1.612 RESID 15 (Y): CB 38.088 38.088 36.999 1.089 RESID 15 (Y): H 7.913 7.913 7.954 -0.041 RESID 16 (A): N 121.554 121.554 120.978 0.576 RESID 16 (A): HA 3.602 3.602 3.973 -0.371 RESID 16 (A): C 182.068 182.068 179.746 2.322 RESID 16 (A): CA 55.388 55.388 54.578 0.810 RESID 16 (A): CB 18.171 18.171 17.924 0.247 RESID 16 (A): H 7.879 7.879 7.742 0.137 RESID 17 (F): N 116.486 116.486 118.907 -2.421 RESID 17 (F): HA 4.147 4.147 4.210 -0.063 RESID 17 (F): C 180.287 180.287 177.307 2.980 RESID 17 (F): CA 63.688 63.688 61.361 2.327 RESID 17 (F): CB 39.751 39.751 38.599 1.153 RESID 17 (F): H 8.219 8.219 7.957 0.262 RESID 18 (F): N 124.588 124.588 121.214 3.374 RESID 18 (F): HA 3.728 3.728 3.617 0.111 RESID 18 (F): C 178.450 178.450 176.644 1.806 RESID 18 (F): CA 60.944 60.944 61.741 -0.797 RESID 18 (F): CB 38.501 38.501 38.322 0.179 RESID 18 (F): H 8.079 8.079 8.271 -0.192 RESID 19 (V): N 122.571 122.571 119.708 2.863 RESID 19 (V): HA 2.999 2.999 3.419 -0.420 RESID 19 (V): C 179.235 179.235 177.864 1.371 RESID 19 (V): CA 67.155 67.155 66.440 0.715 RESID 19 (V): CB 31.265 31.265 31.457 -0.192 RESID 19 (V): H 8.536 8.536 7.398 1.138 RESID 20 (Q): N 118.387 118.387 119.673 -1.286 RESID 20 (Q): HA 3.864 3.864 3.832 0.032 RESID 20 (Q): C 179.608 179.608 178.191 1.417 RESID 20 (Q): CA 59.599 59.599 59.790 -0.191 RESID 20 (Q): CB 28.988 28.988 28.388 0.600 RESID 20 (Q): H 8.130 8.130 8.553 -0.423 RESID 21 (T): N 116.315 116.315 114.394 1.921 RESID 21 (T): HA 4.132 4.132 4.134 -0.002 RESID 21 (T): C 178.154 178.154 176.307 1.847 RESID 21 (T): CA 67.176 67.176 66.043 1.133 RESID 21 (T): CB 68.901 68.901 68.787 0.114 RESID 21 (T): H 8.150 8.150 8.374 -0.224 RESID 22 (C): N 120.604 120.604 120.588 0.016 RESID 22 (C): HA 4.118 4.118 4.406 -0.288 RESID 22 (C): C 179.499 179.499 176.403 3.096 RESID 22 (C): CA 63.859 63.859 60.467 3.392 RESID 22 (C): CB 27.007 27.007 27.131 -0.124 RESID 22 (C): H 8.361 8.361 7.638 0.723 RESID 23 (R): N 122.556 122.556 121.323 1.233 RESID 23 (R): HA 3.756 3.756 3.624 0.132 RESID 23 (R): C 179.433 179.433 178.195 1.238 RESID 23 (R): CA 59.667 59.667 59.107 0.560 RESID 23 (R): CB 29.637 29.637 29.110 0.527 RESID 23 (R): H 8.883 8.883 8.640 0.243 RESID 24 (E): N 120.155 120.155 119.788 0.367 RESID 24 (E): HA 4.041 4.041 4.052 -0.011 RESID 24 (E): C 180.566 180.566 178.322 2.244 RESID 24 (E): CA 59.396 59.396 59.267 0.129 RESID 24 (E): CB 29.272 29.272 29.555 -0.283 RESID 24 (E): H 8.160 8.160 7.994 0.166 RESID 25 (E): N 119.304 119.304 119.747 -0.443 RESID 25 (E): HA 4.058 4.058 3.978 0.080 RESID 25 (E): C 180.029 180.029 178.620 1.409 RESID 25 (E): CA 59.291 59.291 59.445 -0.154 RESID 25 (E): CB 29.647 29.647 29.424 0.223 RESID 25 (E): H 8.262 8.262 8.083 0.179 RESID 26 (H): N 119.771 119.771 117.712 2.059 RESID 26 (H): HA 4.228 4.228 4.308 -0.080 RESID 26 (H): C 178.349 178.349 176.961 1.388 RESID 26 (H): CA 60.870 60.870 59.798 1.072 RESID 26 (H): CB 31.110 31.110 30.005 1.105 RESID 26 (H): H 8.234 8.234 7.801 0.433 RESID 27 (K): N 117.630 117.630 118.983 -1.353 RESID 27 (K): HA 3.978 3.978 4.118 -0.140 RESID 27 (K): C 179.155 179.155 178.487 0.668 RESID 27 (K): CA 58.453 58.453 57.956 0.497 RESID 27 (K): CB 32.390 32.390 32.168 0.222 RESID 27 (K): H 7.984 7.984 7.411 0.573 RESID 28 (K): N 116.168 116.168 119.053 -2.885 RESID 28 (K): HA 3.986 3.986 4.050 -0.064 RESID 28 (K): C 179.462 179.462 178.979 0.483 RESID 28 (K): CA 58.526 58.526 58.968 -0.442 RESID 28 (K): CB 32.611 32.611 32.497 0.114 RESID 28 (K): H 7.496 7.496 8.155 -0.659 RESID 29 (K): N 116.319 116.319 117.072 -0.753 RESID 29 (K): HA 3.979 3.979 4.046 -0.067 RESID 29 (K): C 177.422 177.422 177.119 0.303 RESID 29 (K): CA 57.474 57.474 58.136 -0.662 RESID 29 (K): CB 33.771 33.771 33.275 0.496 RESID 29 (K): H 7.439 7.439 7.592 -0.153 RESID 30 (H): N 115.706 115.706 117.567 -1.861 RESID 30 (H): HA 4.990 4.990 4.931 0.059 RESID 30 (H): CA 52.548 52.548 53.328 -0.780 RESID 30 (H): CB 29.144 29.144 30.265 -1.121 RESID 30 (H): H 8.030 8.030 7.727 0.303 RESID 31 (P): HA 4.501 4.501 4.453 0.048 RESID 31 (P): C 178.605 178.605 176.858 1.747 RESID 31 (P): CA 64.856 64.856 64.262 0.594 RESID 31 (P): CB 31.878 31.878 32.209 -0.331 RESID 32 (D): N 115.547 115.547 116.045 -0.498 RESID 32 (D): HA 4.665 4.665 4.481 0.184 RESID 32 (D): C 176.840 176.840 175.633 1.207 RESID 32 (D): CA 53.745 53.745 54.260 -0.515 RESID 32 (D): CB 40.886 40.886 40.550 0.336 RESID 32 (D): H 8.520 8.520 8.417 0.103 RESID 33 (A): N 122.453 122.453 122.453 0.000 RESID 33 (A): HA 4.431 4.431 4.698 -0.267 RESID 33 (A): C 178.778 178.778 175.797 2.981 RESID 33 (A): CA 52.119 52.119 51.188 0.931 RESID 33 (A): CB 20.290 20.290 21.482 -1.192 RESID 33 (A): H 7.494 7.494 7.595 -0.101 RESID 34 (S): N 117.373 117.373 114.248 3.125 RESID 34 (S): HA 4.507 4.507 4.582 -0.075 RESID 34 (S): C 175.445 175.445 173.145 2.300 RESID 34 (S): CA 57.848 57.848 57.011 0.837 RESID 34 (S): CB 63.625 63.625 64.032 -0.407 RESID 34 (S): H 8.567 8.567 8.293 0.274 RESID 35 (V): N 122.324 122.324 117.393 4.931 RESID 35 (V): HA 3.983 3.983 4.424 -0.441 RESID 35 (V): C 176.077 176.077 173.769 2.308 RESID 35 (V): CA 61.354 61.354 60.198 1.156 RESID 35 (V): CB 33.404 33.404 35.352 -1.948 RESID 35 (V): H 8.319 8.319 8.069 0.250 RESID 36 (N): N 124.887 124.887 119.279 5.608 RESID 36 (N): HA 4.779 4.779 5.012 -0.233 RESID 36 (N): C 176.712 176.712 175.687 1.025 RESID 36 (N): CA 52.464 52.464 52.221 0.243 RESID 36 (N): CB 38.618 38.618 39.182 -0.564 RESID 36 (N): H 8.656 8.656 8.385 0.271 RESID 37 (F): N 126.002 126.002 124.825 1.177 RESID 37 (F): HA 4.036 4.036 4.125 -0.089 RESID 37 (F): C 178.625 178.625 177.522 1.103 RESID 37 (F): CA 62.154 62.154 62.723 -0.569 RESID 37 (F): CB 38.985 38.985 38.943 0.042 RESID 37 (F): H 9.000 9.000 9.331 -0.331 RESID 38 (S): N 116.083 116.083 114.129 1.954 RESID 38 (S): HA 4.109 4.109 4.324 -0.215 RESID 38 (S): C 178.043 178.043 176.862 1.181 RESID 38 (S): CA 62.113 62.113 61.693 0.420 RESID 38 (S): CB 62.362 62.362 62.157 0.205 RESID 38 (S): H 8.645 8.645 8.535 0.110 RESID 39 (E): N 121.496 121.496 121.850 -0.354 RESID 39 (E): HA 4.062 4.062 4.157 -0.095 RESID 39 (E): C 179.743 179.743 178.800 0.943 RESID 39 (E): CA 58.726 58.726 58.944 -0.218 RESID 39 (E): CB 29.887 29.887 29.309 0.578 RESID 39 (E): H 7.795 7.795 8.291 -0.496 RESID 40 (F): N 121.185 121.185 120.881 0.304 RESID 40 (F): HA 4.036 4.036 4.108 -0.072 RESID 40 (F): C 178.959 178.959 177.889 1.070 RESID 40 (F): CA 61.762 61.762 61.553 0.209 RESID 40 (F): CB 39.928 39.928 39.126 0.802 RESID 40 (F): H 8.578 8.578 8.879 -0.301 RESID 41 (S): N 114.325 114.325 114.730 -0.405 RESID 41 (S): HA 3.755 3.755 4.048 -0.293 RESID 41 (S): C 177.666 177.666 176.093 1.573 RESID 41 (S): CA 61.842 61.842 62.398 -0.556 RESID 41 (S): CB 62.531 62.531 62.867 -0.336 RESID 41 (S): H 8.559 8.559 8.350 0.209 RESID 42 (K): N 121.621 121.621 122.863 -1.242 RESID 42 (K): HA 4.067 4.067 3.966 0.101 RESID 42 (K): C 180.095 180.095 178.287 1.808 RESID 42 (K): CA 59.495 59.495 59.488 0.007 RESID 42 (K): CB 32.382 32.382 32.200 0.182 RESID 42 (K): H 7.471 7.471 7.558 -0.087 RESID 43 (K): N 119.163 119.163 119.355 -0.192 RESID 43 (K): HA 4.075 4.075 4.027 0.048 RESID 43 (K): C 181.348 181.348 179.269 2.079 RESID 43 (K): CA 59.098 59.098 59.440 -0.341 RESID 43 (K): CB 31.702 31.702 32.144 -0.442 RESID 43 (K): H 7.788 7.788 8.060 -0.272 RESID 44 (C): N 117.281 117.281 117.616 -0.335 RESID 44 (C): HA 4.110 4.110 4.342 -0.232 RESID 44 (C): C 177.925 177.925 176.883 1.042 RESID 44 (C): CA 64.320 64.320 64.012 0.308 RESID 44 (C): CB 26.927 26.927 26.977 -0.050 RESID 44 (C): H 8.071 8.071 8.061 0.010 RESID 45 (S): N 117.053 117.053 117.315 -0.262 RESID 45 (S): HA 4.268 4.268 4.356 -0.088 RESID 45 (S): C 178.326 178.326 176.893 1.433 RESID 45 (S): CA 62.152 62.152 62.088 0.064 RESID 45 (S): CB 62.795 62.795 62.979 -0.184 RESID 45 (S): H 8.387 8.387 8.151 0.236 RESID 46 (E): N 120.506 120.506 120.880 -0.374 RESID 46 (E): HA 4.079 4.079 4.020 0.059 RESID 46 (E): C 180.437 180.437 179.102 1.335 RESID 46 (E): CA 59.298 59.298 59.302 -0.004 RESID 46 (E): CB 29.561 29.561 29.577 -0.016 RESID 46 (E): H 7.988 7.988 8.082 -0.094 RESID 47 (R): N 119.074 119.074 120.922 -1.848 RESID 47 (R): HA 4.162 4.162 4.099 0.063 RESID 47 (R): C 179.987 179.987 178.632 1.355 RESID 47 (R): CA 58.640 58.640 59.178 -0.538 RESID 47 (R): CB 30.582 30.582 30.657 -0.075 RESID 47 (R): H 7.954 7.954 7.998 -0.044 RESID 48 (W): N 120.896 120.896 120.682 0.214 RESID 48 (W): HA 4.356 4.356 3.776 0.580 RESID 48 (W): C 179.340 179.340 177.693 1.647 RESID 48 (W): CA 59.689 59.689 60.347 -0.658 RESID 48 (W): CB 30.744 30.744 28.994 1.750 RESID 48 (W): H 8.721 8.721 8.613 0.108 RESID 49 (K): N 114.334 114.334 116.944 -2.610 RESID 49 (K): HA 4.031 4.031 3.757 0.274 RESID 49 (K): C 179.267 179.267 178.160 1.107 RESID 49 (K): CA 58.932 58.932 59.604 -0.672 RESID 49 (K): CB 32.960 32.960 32.133 0.827 RESID 49 (K): H 7.684 7.684 7.682 0.002 RESID 50 (T): N 106.338 106.338 108.484 -2.146 RESID 50 (T): HA 4.387 4.387 4.167 0.220 RESID 50 (T): C 176.014 176.014 174.990 1.024 RESID 50 (T): CA 61.360 61.360 62.113 -0.753 RESID 50 (T): CB 69.777 69.777 68.623 1.154 RESID 50 (T): H 7.414 7.414 7.288 0.126 RESID 51 (M): N 123.497 123.497 120.894 2.603 RESID 51 (M): HA 4.208 4.208 4.281 -0.073 RESID 51 (M): C 177.029 177.029 175.057 1.972 RESID 51 (M): CA 56.413 56.413 56.348 0.065 RESID 51 (M): CB 35.103 35.103 34.081 1.022 RESID 51 (M): H 7.133 7.133 7.269 -0.136 RESID 52 (S): N 119.527 119.527 114.993 4.534 RESID 52 (S): HA 4.354 4.354 4.552 -0.198 RESID 52 (S): C 175.791 175.791 175.192 0.599 RESID 52 (S): CA 57.199 57.199 57.444 -0.245 RESID 52 (S): CB 65.433 65.433 64.296 1.137 RESID 52 (S): H 9.002 9.002 9.212 -0.210 RESID 53 (A): N 123.016 123.016 125.826 -2.810 RESID 53 (A): HA 3.919 3.919 3.954 -0.035 RESID 53 (A): C 182.403 182.403 179.431 2.972 RESID 53 (A): CA 55.462 55.462 55.211 0.251 RESID 53 (A): CB 17.818 17.818 18.177 -0.359 RESID 53 (A): H 8.862 8.862 8.717 0.145 RESID 54 (K): N 117.698 117.698 118.752 -1.054 RESID 54 (K): HA 4.057 4.057 3.976 0.081 RESID 54 (K): C 180.752 180.752 178.780 1.972 RESID 54 (K): CA 59.106 59.106 59.614 -0.508 RESID 54 (K): CB 32.398 32.398 32.051 0.347 RESID 54 (K): H 8.254 8.254 8.587 -0.333 RESID 55 (E): N 120.039 120.039 118.639 1.400 RESID 55 (E): HA 4.071 4.071 4.073 -0.002 RESID 55 (E): C 179.888 179.888 179.099 0.789 RESID 55 (E): CA 59.121 59.121 59.218 -0.097 RESID 55 (E): CB 30.230 30.230 29.561 0.668 RESID 55 (E): H 7.652 7.652 7.563 0.089 RESID 56 (K): N 116.710 116.710 119.922 -3.212 RESID 56 (K): HA 4.098 4.098 3.894 0.204 RESID 56 (K): C 180.132 180.132 179.356 0.776 RESID 56 (K): CA 59.502 59.502 59.469 0.033 RESID 56 (K): CB 32.855 32.855 32.025 0.830 RESID 56 (K): H 8.115 8.115 8.067 0.048 RESID 57 (G): N 106.706 106.706 106.802 -0.096 RESID 57 (G): C 176.353 176.353 175.584 0.769 RESID 57 (G): CA 47.874 47.874 46.794 1.080 RESID 57 (G): H 7.855 7.855 8.691 -0.836 RESID 58 (K): N 119.114 119.114 123.155 -4.041 RESID 58 (K): HA 4.067 4.067 3.950 0.117 RESID 58 (K): C 179.696 179.696 178.681 1.015 RESID 58 (K): CA 58.964 58.964 59.248 -0.284 RESID 58 (K): CB 31.733 31.733 32.224 -0.491 RESID 58 (K): H 7.865 7.865 7.555 0.310 RESID 59 (F): N 119.468 119.468 117.468 2.000 RESID 59 (F): HA 4.457 4.457 4.406 0.051 RESID 59 (F): C 179.638 179.638 178.001 1.637 RESID 59 (F): CA 60.845 60.845 62.046 -1.201 RESID 59 (F): CB 38.788 38.788 38.886 -0.098 RESID 59 (F): H 7.284 7.284 7.932 -0.648 RESID 60 (E): N 121.775 121.775 120.577 1.198 RESID 60 (E): HA 4.442 4.442 3.924 0.518 RESID 60 (E): C 181.322 181.322 178.279 3.043 RESID 60 (E): CA 59.269 59.269 59.765 -0.496 RESID 60 (E): CB 28.860 28.860 29.178 -0.318 RESID 60 (E): H 8.405 8.405 8.484 -0.079 RESID 61 (D): N 120.932 120.932 119.924 1.008 RESID 61 (D): HA 4.446 4.446 4.381 0.065 RESID 61 (D): C 180.889 180.889 178.694 2.195 RESID 61 (D): CA 57.675 57.675 57.242 0.433 RESID 61 (D): CB 39.619 39.619 40.891 -1.272 RESID 61 (D): H 8.607 8.607 8.292 0.315 RESID 62 (M): N 120.526 120.526 118.361 2.165 RESID 62 (M): HA 3.786 3.786 4.088 -0.302 RESID 62 (M): C 179.675 179.675 178.297 1.378 RESID 62 (M): CA 59.350 59.350 59.012 0.338 RESID 62 (M): CB 31.752 31.752 32.680 -0.928 RESID 62 (M): H 7.380 7.380 7.802 -0.422 RESID 63 (A): N 122.909 122.909 122.120 0.789 RESID 63 (A): HA 4.384 4.384 2.773 1.611 RESID 63 (A): C 181.806 181.806 178.983 2.823 RESID 63 (A): CA 55.498 55.498 54.734 0.764 RESID 63 (A): CB 18.506 18.506 17.454 1.052 RESID 63 (A): H 7.993 7.993 8.107 -0.114 RESID 64 (K): N 121.944 121.944 118.926 3.018 RESID 64 (K): HA 4.131 4.131 3.904 0.227 RESID 64 (K): C 180.987 180.987 178.793 2.194 RESID 64 (K): CA 60.097 60.097 59.536 0.561 RESID 64 (K): CB 32.576 32.576 32.293 0.283 RESID 64 (K): H 8.577 8.577 7.964 0.613 RESID 65 (A): N 122.617 122.617 121.666 0.951 RESID 65 (A): HA 4.297 4.297 4.126 0.171 RESID 65 (A): C 181.878 181.878 179.516 2.362 RESID 65 (A): CA 54.788 54.788 55.110 -0.322 RESID 65 (A): CB 17.725 17.725 18.140 -0.414 RESID 65 (A): H 7.917 7.917 7.621 0.296 RESID 66 (D): N 120.199 120.199 118.824 1.375 RESID 66 (D): HA 4.937 4.937 4.573 0.364 RESID 66 (D): C 178.903 178.903 178.439 0.464 RESID 66 (D): CA 57.464 57.464 57.435 0.029 RESID 66 (D): CB 42.815 42.815 41.459 1.356 RESID 66 (D): H 8.361 8.361 7.801 0.560 RESID 67 (K): N 120.267 120.267 121.178 -0.911 RESID 67 (K): HA 4.066 4.066 4.058 0.008 RESID 67 (K): C 178.960 178.960 178.718 0.242 RESID 67 (K): CA 59.765 59.765 59.559 0.206 RESID 67 (K): CB 32.476 32.476 32.362 0.114 RESID 67 (K): H 8.212 8.212 8.392 -0.180 RESID 68 (A): N 120.487 120.487 120.829 -0.342 RESID 68 (A): HA 4.306 4.306 4.199 0.107 RESID 68 (A): C 181.468 181.468 179.784 1.684 RESID 68 (A): CA 54.828 54.828 54.840 -0.012 RESID 68 (A): CB 17.809 17.809 18.448 -0.639 RESID 68 (A): H 7.467 7.467 7.891 -0.424 RESID 69 (R): N 120.652 120.652 119.516 1.136 RESID 69 (R): HA 4.078 4.078 4.058 0.020 RESID 69 (R): C 179.224 179.224 178.244 0.980 RESID 69 (R): CA 59.241 59.241 59.166 0.075 RESID 69 (R): CB 27.453 27.453 30.363 -2.910 RESID 69 (R): H 7.961 7.961 7.633 0.328 RESID 70 (Y): N 121.581 121.581 120.751 0.830 RESID 70 (Y): HA 3.992 3.992 4.114 -0.122 RESID 70 (Y): C 177.820 177.820 177.646 0.174 RESID 70 (Y): CA 62.371 62.371 61.830 0.541 RESID 70 (Y): CB 39.347 39.347 38.556 0.791 RESID 70 (Y): H 8.593 8.593 8.626 -0.033 RESID 71 (E): N 116.694 116.694 118.649 -1.955 RESID 71 (E): HA 3.779 3.779 3.891 -0.112 RESID 71 (E): C 180.547 180.547 178.931 1.616 RESID 71 (E): CA 59.386 59.386 59.669 -0.283 RESID 71 (E): CB 29.274 29.274 29.271 0.003 RESID 71 (E): H 8.430 8.430 8.298 0.132 RESID 72 (R): N 119.041 119.041 119.410 -0.369 RESID 72 (R): HA 4.105 4.105 4.013 0.092 RESID 72 (R): C 180.676 180.676 178.525 2.151 RESID 72 (R): CA 59.398 59.398 59.264 0.134 RESID 72 (R): CB 30.058 30.058 30.258 -0.200 RESID 72 (R): H 8.007 8.007 7.754 0.253 RESID 73 (E): N 119.530 119.530 119.409 0.121 RESID 73 (E): HA 4.020 4.020 4.198 -0.178 RESID 73 (E): C 180.892 180.892 179.214 1.678 RESID 73 (E): CA 59.356 59.356 58.352 1.004 RESID 73 (E): CB 27.460 27.460 29.564 -2.104 RESID 73 (E): H 8.483 8.483 7.664 0.819 RESID 74 (M): N 117.100 117.100 120.701 -3.601 RESID 74 (M): HA 4.447 4.447 3.942 0.505 RESID 74 (M): C 179.791 179.791 178.408 1.383 RESID 74 (M): CA 55.882 55.882 58.305 -2.423 RESID 74 (M): CB 30.671 30.671 32.306 -1.635 RESID 74 (M): H 8.449 8.449 8.368 0.081 RESID 75 (K): N 118.484 118.484 116.846 1.638 RESID 75 (K): HA 4.182 4.182 4.155 0.027 RESID 75 (K): C 179.046 179.046 177.825 1.221 RESID 75 (K): CA 58.633 58.633 58.155 0.478 RESID 75 (K): CB 32.531 32.531 31.883 0.648 RESID 75 (K): H 7.511 7.511 7.728 -0.217 RESID 76 (T): N 106.656 106.656 106.909 -0.253 RESID 76 (T): HA 4.391 4.391 4.302 0.089 RESID 76 (T): C 175.182 175.182 174.306 0.876 RESID 76 (T): CA 61.352 61.352 61.598 -0.246 RESID 76 (T): CB 69.207 69.207 69.180 0.027 RESID 76 (T): H 7.337 7.337 7.289 0.048 RESID 77 (Y): N 123.458 123.458 123.373 0.085 RESID 77 (Y): HA 4.532 4.532 4.483 0.049 RESID 77 (Y): C 175.532 175.532 174.012 1.520 RESID 77 (Y): CA 58.388 58.388 58.466 -0.078 RESID 77 (Y): CB 39.105 39.105 39.954 -0.849 RESID 77 (Y): H 7.495 7.495 7.359 0.136 RESID 78 (I): N 128.921 128.921 128.051 0.870 RESID 78 (I): HA 4.289 4.289 4.423 -0.134 RESID 78 (I): CA 57.281 57.281 56.925 0.356 RESID 78 (I): CB 39.063 39.063 38.498 0.564 RESID 78 (I): H 7.782 7.782 7.805 -0.023 RESID 79 (P): HA 4.417 4.417 4.965 -0.548 RESID 79 (P): CA 61.034 61.034 61.348 -0.314 RESID 79 (P): CB 30.895 30.895 31.364 -0.469 RESID 80 (P): HA 4.408 4.408 4.353 0.055 RESID 80 (P): C 178.001 178.001 176.410 1.591 RESID 80 (P): CA 62.759 62.759 62.995 -0.236 RESID 80 (P): CB 32.112 32.112 31.341 0.771 RESID 81 (K): N 121.427 121.427 123.607 -2.180 RESID 81 (K): HA 4.276 4.276 3.951 0.325 RESID 81 (K): C 178.331 178.331 175.767 2.564 RESID 81 (K): CA 56.655 56.655 56.541 0.114 RESID 81 (K): CB 33.123 33.123 30.984 2.139 RESID 81 (K): H 8.396 8.396 8.679 -0.283 RESID 82 (G): N 110.760 110.760 108.407 2.353 RESID 82 (G): C 174.296 174.296 174.598 -0.302 RESID 82 (G): CA 45.326 45.326 45.051 0.275 RESID 82 (G): H 8.455 8.455 7.614 0.841 N HA C CA CB H RESID 3 (G): 5.995 ----- 0.605 -0.841 ----- 0.664 RESID 4 (D): 1.584 0.384 ----- -2.018 1.282 -0.035 RESID 5 (P): ----- -0.021 1.385 -0.110 0.375 ----- RESID 6 (K): 1.211 -0.254 0.845 0.200 -0.575 0.703 RESID 7 (K): 1.510 -0.159 ----- -0.863 1.179 0.389 RESID 8 (P): ----- -0.252 0.138 0.249 -0.595 ----- RESID 9 (R): 3.682 0.077 1.981 -1.578 -0.345 0.325 RESID 10 (G): 6.255 ----- 1.914 0.877 ----- 0.538 RESID 11 (K): -0.613 -0.285 1.669 1.169 -0.023 -0.518 RESID 12 (M): 3.825 0.033 0.796 -1.261 1.900 1.116 RESID 13 (S): 2.899 0.175 -0.587 -1.181 1.814 -0.136 RESID 14 (S): -2.213 0.243 1.483 0.392 -0.956 0.594 RESID 15 (Y): -1.745 0.158 0.589 1.612 1.089 -0.041 RESID 16 (A): 0.576 -0.371 2.322 0.810 0.247 0.137 RESID 17 (F): -2.421 -0.063 2.980 2.327 1.153 0.262 RESID 18 (F): 3.374 0.111 1.806 -0.797 0.179 -0.192 RESID 19 (V): 2.863 -0.420 1.371 0.715 -0.192 1.138 RESID 20 (Q): -1.286 0.032 1.417 -0.191 0.600 -0.423 RESID 21 (T): 1.921 -0.002 1.847 1.133 0.114 -0.224 RESID 22 (C): 0.016 -0.288 3.096 3.392 -0.124 0.723 RESID 23 (R): 1.233 0.132 1.238 0.560 0.527 0.243 RESID 24 (E): 0.367 -0.011 2.244 0.129 -0.283 0.166 RESID 25 (E): -0.443 0.080 1.409 -0.154 0.223 0.179 RESID 26 (H): 2.059 -0.080 1.388 1.072 1.105 0.433 RESID 27 (K): -1.353 -0.140 0.668 0.497 0.222 0.573 RESID 28 (K): -2.885 -0.064 0.483 -0.442 0.114 -0.659 RESID 29 (K): -0.753 -0.067 0.303 -0.662 0.496 -0.153 RESID 30 (H): -1.861 0.059 ----- -0.780 -1.121 0.303 RESID 31 (P): ----- 0.048 1.747 0.594 -0.331 ----- RESID 32 (D): -0.498 0.184 1.207 -0.515 0.336 0.103 RESID 33 (A): 0.000 -0.267 2.981 0.931 -1.192 -0.101 RESID 34 (S): 3.125 -0.075 2.300 0.837 -0.407 0.274 RESID 35 (V): 4.931 -0.441 2.308 1.156 -1.948 0.250 RESID 36 (N): 5.608 -0.233 1.025 0.243 -0.564 0.271 RESID 37 (F): 1.177 -0.089 1.103 -0.569 0.042 -0.331 RESID 38 (S): 1.954 -0.215 1.181 0.420 0.205 0.110 RESID 39 (E): -0.354 -0.095 0.943 -0.218 0.578 -0.496 RESID 40 (F): 0.304 -0.072 1.070 0.209 0.802 -0.301 RESID 41 (S): -0.405 -0.293 1.573 -0.556 -0.336 0.209 RESID 42 (K): -1.242 0.101 1.808 0.007 0.182 -0.087 RESID 43 (K): -0.192 0.048 2.079 -0.341 -0.442 -0.272 RESID 44 (C): -0.335 -0.232 1.042 0.308 -0.050 0.010 RESID 45 (S): -0.262 -0.088 1.433 0.064 -0.184 0.236 RESID 46 (E): -0.374 0.059 1.335 -0.004 -0.016 -0.094 RESID 47 (R): -1.848 0.063 1.355 -0.538 -0.075 -0.044 RESID 48 (W): 0.214 0.580 1.647 -0.658 1.750 0.108 RESID 49 (K): -2.610 0.274 1.107 -0.672 0.827 0.002 RESID 50 (T): -2.146 0.220 1.024 -0.753 1.154 0.126 RESID 51 (M): 2.603 -0.073 1.972 0.065 1.022 -0.136 RESID 52 (S): 4.534 -0.198 0.599 -0.245 1.137 -0.210 RESID 53 (A): -2.810 -0.035 2.972 0.251 -0.359 0.145 RESID 54 (K): -1.054 0.081 1.972 -0.508 0.347 -0.333 RESID 55 (E): 1.400 -0.002 0.789 -0.097 0.668 0.089 RESID 56 (K): -3.212 0.204 0.776 0.033 0.830 0.048 RESID 57 (G): -0.096 ----- 0.769 1.080 ----- -0.836 RESID 58 (K): -4.041 0.117 1.015 -0.284 -0.491 0.310 RESID 59 (F): 2.000 0.051 1.637 -1.201 -0.098 -0.648 RESID 60 (E): 1.198 0.518 3.043 -0.496 -0.318 -0.079 RESID 61 (D): 1.008 0.065 2.195 0.433 -1.272 0.315 RESID 62 (M): 2.165 -0.302 1.378 0.338 -0.928 -0.422 RESID 63 (A): 0.789 1.611 2.823 0.764 1.052 -0.114 RESID 64 (K): 3.018 0.227 2.194 0.561 0.283 0.613 RESID 65 (A): 0.951 0.171 2.362 -0.322 -0.414 0.296 RESID 66 (D): 1.375 0.364 0.464 0.029 1.356 0.560 RESID 67 (K): -0.911 0.008 0.242 0.206 0.114 -0.180 RESID 68 (A): -0.342 0.107 1.684 -0.012 -0.639 -0.424 RESID 69 (R): 1.136 0.020 0.980 0.075 -2.910 0.328 RESID 70 (Y): 0.830 -0.122 0.174 0.541 0.791 -0.033 RESID 71 (E): -1.955 -0.112 1.616 -0.283 0.003 0.132 RESID 72 (R): -0.369 0.092 2.151 0.134 -0.200 0.253 RESID 73 (E): 0.121 -0.178 1.678 1.004 -2.104 0.819 RESID 74 (M): -3.601 0.505 1.383 -2.423 -1.635 0.081 RESID 75 (K): 1.638 0.027 1.221 0.478 0.648 -0.217 RESID 76 (T): -0.253 0.089 0.876 -0.246 0.027 0.048 RESID 77 (Y): 0.085 0.049 1.520 -0.078 -0.849 0.136 RESID 78 (I): 0.870 -0.134 ----- 0.356 0.564 -0.023 RESID 79 (P): ----- -0.548 ----- -0.314 -0.469 ----- RESID 80 (P): ----- 0.055 1.591 -0.236 0.771 ----- RESID 81 (K): -2.180 0.325 2.564 0.114 2.139 -0.283 RESID 82 (G): 2.353 ----- -0.302 0.275 ----- 0.841 DATA CS_STAT_INFO N RMS: 2.304 ppm Count: 76 Average Difference: -0.450 +/- 2.274 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 85 Average Difference: -0.032 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.625 ppm Count: 76 Average Difference: -1.422 +/- 0.793 ppm DATA CS_STAT_INFO CA RMS: 0.848 ppm Count: 81 Average Difference: -0.046 +/- 0.852 ppm DATA CS_STAT_INFO CB RMS: 0.910 ppm Count: 77 Average Difference: -0.104 +/- 0.910 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 76 Average Difference: -0.095 +/- 0.390 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.832 119.832 119.419 0.413 RESID 2 (K): HA 4.291 4.291 5.086 -0.795 RESID 2 (K): C 178.301 178.301 176.365 1.936 RESID 2 (K): CA 57.039 57.039 56.433 0.606 RESID 2 (K): CB 32.936 32.936 34.133 -1.197 RESID 2 (K): H 8.346 8.346 10.838 -2.492 RESID 3 (G): N 110.425 110.425 108.870 1.555 RESID 3 (G): C 174.723 174.723 172.405 2.318 RESID 3 (G): CA 44.945 44.945 44.655 0.290 RESID 3 (G): H 8.651 8.651 8.829 -0.178 RESID 4 (D): N 121.097 121.097 120.199 0.898 RESID 4 (D): HA 4.881 4.881 4.875 0.006 RESID 4 (D): CA 52.310 52.310 52.273 0.037 RESID 4 (D): CB 41.108 41.108 42.852 -1.744 RESID 4 (D): H 8.144 8.144 8.272 -0.128 RESID 5 (P): HA 4.457 4.457 4.613 -0.156 RESID 5 (P): C 178.183 178.183 175.982 2.201 RESID 5 (P): CA 63.501 63.501 63.685 -0.184 RESID 5 (P): CB 32.172 32.172 32.090 0.082 RESID 6 (K): N 119.845 119.845 116.892 2.953 RESID 6 (K): HA 4.280 4.280 4.607 -0.327 RESID 6 (K): C 177.086 177.086 175.468 1.618 RESID 6 (K): CA 55.802 55.802 55.052 0.750 RESID 6 (K): CB 32.733 32.733 32.837 -0.104 RESID 6 (K): H 8.351 8.351 7.933 0.418 RESID 7 (K): N 123.314 123.314 122.203 1.111 RESID 7 (K): HA 3.857 3.857 4.692 -0.835 RESID 7 (K): CA 54.542 54.542 53.928 0.614 RESID 7 (K): CB 32.960 32.960 33.187 -0.227 RESID 7 (K): H 7.906 7.906 7.421 0.485 RESID 8 (P): HA 4.237 4.237 4.613 -0.376 RESID 8 (P): C 177.256 177.256 177.100 0.156 RESID 8 (P): CA 62.899 62.899 62.766 0.133 RESID 8 (P): CB 31.806 31.806 32.596 -0.790 RESID 9 (R): N 124.175 124.175 125.505 -1.330 RESID 9 (R): HA 4.127 4.127 4.173 -0.046 RESID 9 (R): C 178.935 178.935 175.897 3.038 RESID 9 (R): CA 56.593 56.593 57.034 -0.441 RESID 9 (R): CB 30.292 30.292 30.444 -0.152 RESID 9 (R): H 8.914 8.914 8.827 0.087 RESID 10 (G): N 110.777 110.777 108.239 2.538 RESID 10 (G): C 174.366 174.366 172.763 1.603 RESID 10 (G): CA 45.288 45.288 44.299 0.989 RESID 10 (G): H 8.621 8.621 7.803 0.818 RESID 11 (K): N 119.463 119.463 120.160 -0.697 RESID 11 (K): HA 4.083 4.083 4.365 -0.282 RESID 11 (K): C 177.975 177.975 176.525 1.450 RESID 11 (K): CA 56.427 56.427 55.515 0.912 RESID 11 (K): CB 32.051 32.051 32.584 -0.533 RESID 11 (K): H 7.628 7.628 8.139 -0.511 RESID 12 (M): N 124.112 124.112 121.097 3.015 RESID 12 (M): HA 4.389 4.389 4.261 0.128 RESID 12 (M): C 176.746 176.746 176.062 0.684 RESID 12 (M): CA 54.936 54.936 55.986 -1.050 RESID 12 (M): CB 35.098 35.098 32.840 2.258 RESID 12 (M): H 8.969 8.969 7.699 1.270 RESID 13 (S): N 118.524 118.524 118.286 0.238 RESID 13 (S): HA 4.616 4.616 4.638 -0.022 RESID 13 (S): C 175.799 175.799 175.849 -0.050 RESID 13 (S): CA 57.056 57.056 57.786 -0.730 RESID 13 (S): CB 65.745 65.745 64.523 1.222 RESID 13 (S): H 8.150 8.150 8.248 -0.098 RESID 14 (S): N 115.999 115.999 117.078 -1.079 RESID 14 (S): HA 4.386 4.386 4.399 -0.013 RESID 14 (S): C 177.317 177.317 176.396 0.921 RESID 14 (S): CA 61.412 61.412 61.776 -0.364 RESID 14 (S): CB 62.444 62.444 63.052 -0.608 RESID 14 (S): H 9.294 9.294 8.992 0.302 RESID 15 (Y): N 121.512 121.512 122.553 -1.041 RESID 15 (Y): HA 2.886 2.886 2.455 0.431 RESID 15 (Y): C 177.310 177.310 176.811 0.499 RESID 15 (Y): CA 60.365 60.365 59.373 0.992 RESID 15 (Y): CB 38.088 38.088 37.219 0.869 RESID 15 (Y): H 7.913 7.913 7.975 -0.062 RESID 16 (A): N 121.554 121.554 121.334 0.220 RESID 16 (A): HA 3.602 3.602 3.792 -0.190 RESID 16 (A): C 182.068 182.068 179.648 2.420 RESID 16 (A): CA 55.388 55.388 54.542 0.846 RESID 16 (A): CB 18.171 18.171 17.637 0.534 RESID 16 (A): H 7.879 7.879 7.646 0.233 RESID 17 (F): N 116.486 116.486 119.031 -2.545 RESID 17 (F): HA 4.147 4.147 4.145 0.002 RESID 17 (F): C 180.287 180.287 177.213 3.074 RESID 17 (F): CA 63.688 63.688 61.921 1.767 RESID 17 (F): CB 39.751 39.751 39.060 0.691 RESID 17 (F): H 8.219 8.219 7.936 0.283 RESID 18 (F): N 124.588 124.588 120.914 3.674 RESID 18 (F): HA 3.728 3.728 3.168 0.560 RESID 18 (F): C 178.450 178.450 176.814 1.636 RESID 18 (F): CA 60.944 60.944 61.748 -0.805 RESID 18 (F): CB 38.501 38.501 38.310 0.191 RESID 18 (F): H 8.079 8.079 8.381 -0.302 RESID 19 (V): N 122.571 122.571 120.154 2.417 RESID 19 (V): HA 2.999 2.999 3.404 -0.405 RESID 19 (V): C 179.235 179.235 178.003 1.232 RESID 19 (V): CA 67.155 67.155 66.523 0.632 RESID 19 (V): CB 31.265 31.265 31.427 -0.163 RESID 19 (V): H 8.536 8.536 7.518 1.018 RESID 20 (Q): N 118.387 118.387 119.861 -1.474 RESID 20 (Q): HA 3.864 3.864 3.840 0.024 RESID 20 (Q): C 179.608 179.608 178.045 1.563 RESID 20 (Q): CA 59.599 59.599 59.579 0.020 RESID 20 (Q): CB 28.988 28.988 28.376 0.612 RESID 20 (Q): H 8.130 8.130 8.491 -0.361 RESID 21 (T): N 116.315 116.315 115.579 0.736 RESID 21 (T): HA 4.132 4.132 4.111 0.021 RESID 21 (T): C 178.154 178.154 176.959 1.195 RESID 21 (T): CA 67.176 67.176 66.200 0.977 RESID 21 (T): CB 68.901 68.901 69.008 -0.107 RESID 21 (T): H 8.150 8.150 8.731 -0.581 RESID 22 (C): N 120.604 120.604 117.890 2.714 RESID 22 (C): HA 4.118 4.118 4.627 -0.509 RESID 22 (C): C 179.499 179.499 176.693 2.806 RESID 22 (C): CA 63.859 63.859 60.864 2.995 RESID 22 (C): CB 27.007 27.007 27.765 -0.758 RESID 22 (C): H 8.361 8.361 7.585 0.776 RESID 23 (R): N 122.556 122.556 122.799 -0.243 RESID 23 (R): HA 3.756 3.756 3.715 0.041 RESID 23 (R): C 179.433 179.433 178.198 1.235 RESID 23 (R): CA 59.667 59.667 59.557 0.110 RESID 23 (R): CB 29.637 29.637 30.021 -0.384 RESID 23 (R): H 8.883 8.883 8.498 0.385 RESID 24 (E): N 120.155 120.155 118.632 1.523 RESID 24 (E): HA 4.041 4.041 4.108 -0.067 RESID 24 (E): C 180.566 180.566 178.635 1.931 RESID 24 (E): CA 59.396 59.396 59.219 0.177 RESID 24 (E): CB 29.272 29.272 29.341 -0.069 RESID 24 (E): H 8.160 8.160 8.625 -0.465 RESID 25 (E): N 119.304 119.304 119.100 0.204 RESID 25 (E): HA 4.058 4.058 4.052 0.006 RESID 25 (E): C 180.029 180.029 178.888 1.141 RESID 25 (E): CA 59.291 59.291 59.011 0.280 RESID 25 (E): CB 29.647 29.647 29.458 0.189 RESID 25 (E): H 8.262 8.262 7.808 0.454 RESID 26 (H): N 119.771 119.771 118.021 1.750 RESID 26 (H): HA 4.228 4.228 4.321 -0.093 RESID 26 (H): C 178.349 178.349 177.062 1.287 RESID 26 (H): CA 60.870 60.870 59.757 1.113 RESID 26 (H): CB 31.110 31.110 29.890 1.220 RESID 26 (H): H 8.234 8.234 7.858 0.376 RESID 27 (K): N 117.630 117.630 118.058 -0.428 RESID 27 (K): HA 3.978 3.978 4.435 -0.457 RESID 27 (K): C 179.155 179.155 178.656 0.499 RESID 27 (K): CA 58.453 58.453 58.260 0.193 RESID 27 (K): CB 32.390 32.390 32.617 -0.227 RESID 27 (K): H 7.984 7.984 7.541 0.443 RESID 28 (K): N 116.168 116.168 120.057 -3.889 RESID 28 (K): HA 3.986 3.986 4.038 -0.052 RESID 28 (K): C 179.462 179.462 178.501 0.961 RESID 28 (K): CA 58.526 58.526 59.391 -0.865 RESID 28 (K): CB 32.611 32.611 32.399 0.212 RESID 28 (K): H 7.496 7.496 8.061 -0.565 RESID 29 (K): N 116.319 116.319 116.327 -0.008 RESID 29 (K): HA 3.979 3.979 4.079 -0.100 RESID 29 (K): C 177.422 177.422 176.945 0.477 RESID 29 (K): CA 57.474 57.474 57.809 -0.335 RESID 29 (K): CB 33.771 33.771 33.582 0.189 RESID 29 (K): H 7.439 7.439 7.681 -0.242 RESID 30 (H): N 115.706 115.706 117.730 -2.024 RESID 30 (H): HA 4.990 4.990 4.917 0.073 RESID 30 (H): CA 52.548 52.548 53.114 -0.566 RESID 30 (H): CB 29.144 29.144 30.584 -1.440 RESID 30 (H): H 8.030 8.030 7.864 0.166 RESID 31 (P): HA 4.501 4.501 4.527 -0.026 RESID 31 (P): C 178.605 178.605 176.897 1.708 RESID 31 (P): CA 64.856 64.856 64.072 0.784 RESID 31 (P): CB 31.878 31.878 32.046 -0.168 RESID 32 (D): N 115.547 115.547 117.074 -1.527 RESID 32 (D): HA 4.665 4.665 4.672 -0.007 RESID 32 (D): C 176.840 176.840 175.105 1.735 RESID 32 (D): CA 53.745 53.745 54.497 -0.752 RESID 32 (D): CB 40.886 40.886 40.700 0.186 RESID 32 (D): H 8.520 8.520 8.501 0.019 RESID 33 (A): N 122.453 122.453 123.290 -0.837 RESID 33 (A): HA 4.431 4.431 4.686 -0.255 RESID 33 (A): C 178.778 178.778 175.843 2.935 RESID 33 (A): CA 52.119 52.119 51.214 0.905 RESID 33 (A): CB 20.290 20.290 19.441 0.849 RESID 33 (A): H 7.494 7.494 7.255 0.239 RESID 34 (S): N 117.373 117.373 118.466 -1.093 RESID 34 (S): HA 4.507 4.507 4.436 0.071 RESID 34 (S): C 175.445 175.445 174.508 0.937 RESID 34 (S): CA 57.848 57.848 58.288 -0.440 RESID 34 (S): CB 63.625 63.625 63.931 -0.306 RESID 34 (S): H 8.567 8.567 8.293 0.274 RESID 35 (V): N 122.324 122.324 121.345 0.979 RESID 35 (V): HA 3.983 3.983 4.059 -0.076 RESID 35 (V): C 176.077 176.077 175.095 0.982 RESID 35 (V): CA 61.354 61.354 61.426 -0.072 RESID 35 (V): CB 33.404 33.404 32.576 0.828 RESID 35 (V): H 8.319 8.319 7.837 0.482 RESID 36 (N): N 124.887 124.887 120.913 3.974 RESID 36 (N): HA 4.779 4.779 4.793 -0.014 RESID 36 (N): C 176.712 176.712 175.980 0.732 RESID 36 (N): CA 52.464 52.464 53.195 -0.731 RESID 36 (N): CB 38.618 38.618 39.494 -0.876 RESID 36 (N): H 8.656 8.656 8.123 0.533 RESID 37 (F): N 126.002 126.002 123.642 2.360 RESID 37 (F): HA 4.036 4.036 4.212 -0.176 RESID 37 (F): C 178.625 178.625 177.646 0.979 RESID 37 (F): CA 62.154 62.154 62.151 0.003 RESID 37 (F): CB 38.985 38.985 39.087 -0.102 RESID 37 (F): H 9.000 9.000 9.088 -0.088 RESID 38 (S): N 116.083 116.083 114.408 1.675 RESID 38 (S): HA 4.109 4.109 4.315 -0.206 RESID 38 (S): C 178.043 178.043 176.343 1.700 RESID 38 (S): CA 62.113 62.113 61.178 0.935 RESID 38 (S): CB 62.362 62.362 62.554 -0.192 RESID 38 (S): H 8.645 8.645 8.253 0.392 RESID 39 (E): N 121.496 121.496 121.470 0.026 RESID 39 (E): HA 4.062 4.062 4.166 -0.104 RESID 39 (E): C 179.743 179.743 178.704 1.039 RESID 39 (E): CA 58.726 58.726 58.821 -0.095 RESID 39 (E): CB 29.887 29.887 29.175 0.711 RESID 39 (E): H 7.795 7.795 8.393 -0.598 RESID 40 (F): N 121.185 121.185 120.558 0.627 RESID 40 (F): HA 4.036 4.036 4.176 -0.140 RESID 40 (F): C 178.959 178.959 177.800 1.159 RESID 40 (F): CA 61.762 61.762 61.620 0.142 RESID 40 (F): CB 39.928 39.928 39.440 0.488 RESID 40 (F): H 8.578 8.578 8.615 -0.037 RESID 41 (S): N 114.325 114.325 115.839 -1.514 RESID 41 (S): HA 3.755 3.755 4.014 -0.259 RESID 41 (S): C 177.666 177.666 176.053 1.613 RESID 41 (S): CA 61.842 61.842 61.973 -0.131 RESID 41 (S): CB 62.531 62.531 62.997 -0.466 RESID 41 (S): H 8.559 8.559 8.079 0.480 RESID 42 (K): N 121.621 121.621 123.018 -1.397 RESID 42 (K): HA 4.067 4.067 3.965 0.102 RESID 42 (K): C 180.095 180.095 178.317 1.778 RESID 42 (K): CA 59.495 59.495 59.912 -0.417 RESID 42 (K): CB 32.382 32.382 32.321 0.061 RESID 42 (K): H 7.471 7.471 7.666 -0.195 RESID 43 (K): N 119.163 119.163 118.074 1.089 RESID 43 (K): HA 4.075 4.075 4.145 -0.070 RESID 43 (K): C 181.348 181.348 179.062 2.286 RESID 43 (K): CA 59.098 59.098 59.010 0.088 RESID 43 (K): CB 31.702 31.702 31.770 -0.068 RESID 43 (K): H 7.788 7.788 7.675 0.113 RESID 44 (C): N 117.281 117.281 119.246 -1.965 RESID 44 (C): HA 4.110 4.110 4.278 -0.168 RESID 44 (C): C 177.925 177.925 176.978 0.947 RESID 44 (C): CA 64.320 64.320 63.985 0.335 RESID 44 (C): CB 26.927 26.927 27.035 -0.108 RESID 44 (C): H 8.071 8.071 8.100 -0.029 RESID 45 (S): N 117.053 117.053 117.351 -0.298 RESID 45 (S): HA 4.268 4.268 4.310 -0.042 RESID 45 (S): C 178.326 178.326 176.705 1.621 RESID 45 (S): CA 62.152 62.152 62.270 -0.118 RESID 45 (S): CB 62.795 62.795 62.992 -0.197 RESID 45 (S): H 8.387 8.387 8.556 -0.169 RESID 46 (E): N 120.506 120.506 121.000 -0.494 RESID 46 (E): HA 4.079 4.079 4.036 0.043 RESID 46 (E): C 180.437 180.437 179.408 1.029 RESID 46 (E): CA 59.298 59.298 59.645 -0.347 RESID 46 (E): CB 29.561 29.561 29.427 0.134 RESID 46 (E): H 7.988 7.988 8.209 -0.221 RESID 47 (R): N 119.074 119.074 120.376 -1.302 RESID 47 (R): HA 4.162 4.162 4.150 0.012 RESID 47 (R): C 179.987 179.987 178.957 1.030 RESID 47 (R): CA 58.640 58.640 59.245 -0.605 RESID 47 (R): CB 30.582 30.582 30.406 0.176 RESID 47 (R): H 7.954 7.954 8.251 -0.297 RESID 48 (W): N 120.896 120.896 121.721 -0.825 RESID 48 (W): HA 4.356 4.356 3.820 0.536 RESID 48 (W): C 179.340 179.340 176.782 2.558 RESID 48 (W): CA 59.689 59.689 59.904 -0.215 RESID 48 (W): CB 30.744 30.744 29.205 1.539 RESID 48 (W): H 8.721 8.721 8.533 0.188 RESID 49 (K): N 114.334 114.334 115.703 -1.369 RESID 49 (K): HA 4.031 4.031 3.945 0.086 RESID 49 (K): C 179.267 179.267 177.409 1.858 RESID 49 (K): CA 58.932 58.932 58.152 0.780 RESID 49 (K): CB 32.960 32.960 32.381 0.579 RESID 49 (K): H 7.684 7.684 7.982 -0.298 RESID 50 (T): N 106.338 106.338 109.969 -3.631 RESID 50 (T): HA 4.387 4.387 4.379 0.008 RESID 50 (T): C 176.014 176.014 173.897 2.117 RESID 50 (T): CA 61.360 61.360 61.239 0.122 RESID 50 (T): CB 69.777 69.777 69.085 0.691 RESID 50 (T): H 7.414 7.414 7.370 0.044 RESID 51 (M): N 123.497 123.497 121.531 1.966 RESID 51 (M): HA 4.208 4.208 4.524 -0.316 RESID 51 (M): C 177.029 177.029 175.160 1.869 RESID 51 (M): CA 56.413 56.413 55.307 1.106 RESID 51 (M): CB 35.103 35.103 34.162 0.941 RESID 51 (M): H 7.133 7.133 7.191 -0.058 RESID 52 (S): N 119.527 119.527 117.805 1.722 RESID 52 (S): HA 4.354 4.354 4.347 0.007 RESID 52 (S): C 175.791 175.791 175.444 0.347 RESID 52 (S): CA 57.199 57.199 57.798 -0.599 RESID 52 (S): CB 65.433 65.433 64.672 0.761 RESID 52 (S): H 9.002 9.002 8.326 0.676 RESID 53 (A): N 123.016 123.016 128.011 -4.995 RESID 53 (A): HA 3.919 3.919 4.038 -0.119 RESID 53 (A): C 182.403 182.403 179.449 2.954 RESID 53 (A): CA 55.462 55.462 54.330 1.132 RESID 53 (A): CB 17.818 17.818 18.829 -1.011 RESID 53 (A): H 8.862 8.862 8.768 0.094 RESID 54 (K): N 117.698 117.698 119.066 -1.368 RESID 54 (K): HA 4.057 4.057 3.912 0.145 RESID 54 (K): C 180.752 180.752 178.966 1.786 RESID 54 (K): CA 59.106 59.106 59.959 -0.853 RESID 54 (K): CB 32.398 32.398 32.098 0.300 RESID 54 (K): H 8.254 8.254 7.533 0.721 RESID 55 (E): N 120.039 120.039 118.295 1.744 RESID 55 (E): HA 4.071 4.071 3.993 0.078 RESID 55 (E): C 179.888 179.888 178.832 1.056 RESID 55 (E): CA 59.121 59.121 58.879 0.242 RESID 55 (E): CB 30.230 30.230 28.903 1.327 RESID 55 (E): H 7.652 7.652 8.079 -0.427 RESID 56 (K): N 116.710 116.710 120.197 -3.487 RESID 56 (K): HA 4.098 4.098 4.380 -0.282 RESID 56 (K): C 180.132 180.132 179.379 0.753 RESID 56 (K): CA 59.502 59.502 59.582 -0.080 RESID 56 (K): CB 32.855 32.855 32.157 0.697 RESID 56 (K): H 8.115 8.115 7.396 0.719 RESID 57 (G): N 106.706 106.706 106.604 0.102 RESID 57 (G): C 176.353 176.353 175.525 0.828 RESID 57 (G): CA 47.874 47.874 46.692 1.182 RESID 57 (G): H 7.855 7.855 8.555 -0.700 RESID 58 (K): N 119.114 119.114 122.901 -3.787 RESID 58 (K): HA 4.067 4.067 3.925 0.142 RESID 58 (K): C 179.696 179.696 178.595 1.101 RESID 58 (K): CA 58.964 58.964 59.067 -0.103 RESID 58 (K): CB 31.733 31.733 32.133 -0.400 RESID 58 (K): H 7.865 7.865 7.551 0.314 RESID 59 (F): N 119.468 119.468 116.669 2.799 RESID 59 (F): HA 4.457 4.457 4.420 0.037 RESID 59 (F): C 179.638 179.638 177.891 1.747 RESID 59 (F): CA 60.845 60.845 60.448 0.397 RESID 59 (F): CB 38.788 38.788 38.503 0.285 RESID 59 (F): H 7.284 7.284 7.898 -0.614 RESID 60 (E): N 121.775 121.775 121.567 0.208 RESID 60 (E): HA 4.442 4.442 3.989 0.453 RESID 60 (E): C 181.322 181.322 178.370 2.952 RESID 60 (E): CA 59.269 59.269 59.201 0.068 RESID 60 (E): CB 28.860 28.860 29.564 -0.704 RESID 60 (E): H 8.405 8.405 7.910 0.495 RESID 61 (D): N 120.932 120.932 120.467 0.465 RESID 61 (D): HA 4.446 4.446 4.338 0.108 RESID 61 (D): C 180.889 180.889 178.541 2.348 RESID 61 (D): CA 57.675 57.675 57.314 0.361 RESID 61 (D): CB 39.619 39.619 40.871 -1.252 RESID 61 (D): H 8.607 8.607 7.749 0.858 RESID 62 (M): N 120.526 120.526 116.688 3.838 RESID 62 (M): HA 3.786 3.786 4.222 -0.436 RESID 62 (M): C 179.675 179.675 177.771 1.904 RESID 62 (M): CA 59.350 59.350 58.783 0.566 RESID 62 (M): CB 31.752 31.752 32.349 -0.597 RESID 62 (M): H 7.380 7.380 7.636 -0.256 RESID 63 (A): N 122.909 122.909 122.981 -0.072 RESID 63 (A): HA 4.384 4.384 2.969 1.415 RESID 63 (A): C 181.806 181.806 179.340 2.466 RESID 63 (A): CA 55.498 55.498 54.442 1.056 RESID 63 (A): CB 18.506 18.506 17.891 0.615 RESID 63 (A): H 7.993 7.993 7.430 0.563 RESID 64 (K): N 121.944 121.944 118.772 3.172 RESID 64 (K): HA 4.131 4.131 3.975 0.156 RESID 64 (K): C 180.987 180.987 178.815 2.172 RESID 64 (K): CA 60.097 60.097 59.266 0.831 RESID 64 (K): CB 32.576 32.576 32.359 0.217 RESID 64 (K): H 8.577 8.577 7.765 0.812 RESID 65 (A): N 122.617 122.617 122.722 -0.105 RESID 65 (A): HA 4.297 4.297 4.108 0.189 RESID 65 (A): C 181.878 181.878 179.613 2.265 RESID 65 (A): CA 54.788 54.788 55.201 -0.413 RESID 65 (A): CB 17.725 17.725 18.219 -0.494 RESID 65 (A): H 7.917 7.917 7.881 0.036 RESID 66 (D): N 120.199 120.199 118.011 2.188 RESID 66 (D): HA 4.937 4.937 4.591 0.346 RESID 66 (D): C 178.903 178.903 178.666 0.237 RESID 66 (D): CA 57.464 57.464 57.435 0.029 RESID 66 (D): CB 42.815 42.815 41.175 1.640 RESID 66 (D): H 8.361 8.361 8.317 0.044 RESID 67 (K): N 120.267 120.267 121.681 -1.414 RESID 67 (K): HA 4.066 4.066 4.119 -0.053 RESID 67 (K): C 178.960 178.960 178.450 0.510 RESID 67 (K): CA 59.765 59.765 59.812 -0.047 RESID 67 (K): CB 32.476 32.476 32.478 -0.002 RESID 67 (K): H 8.212 8.212 8.135 0.077 RESID 68 (A): N 120.487 120.487 121.366 -0.879 RESID 68 (A): HA 4.306 4.306 4.156 0.150 RESID 68 (A): C 181.468 181.468 179.452 2.016 RESID 68 (A): CA 54.828 54.828 55.187 -0.359 RESID 68 (A): CB 17.809 17.809 18.190 -0.381 RESID 68 (A): H 7.467 7.467 8.014 -0.547 RESID 69 (R): N 120.652 120.652 119.404 1.248 RESID 69 (R): HA 4.078 4.078 4.061 0.017 RESID 69 (R): C 179.224 179.224 178.021 1.203 RESID 69 (R): CA 59.241 59.241 59.238 0.003 RESID 69 (R): CB 27.453 27.453 30.303 -2.850 RESID 69 (R): H 7.961 7.961 7.762 0.199 RESID 70 (Y): N 121.581 121.581 121.105 0.476 RESID 70 (Y): HA 3.992 3.992 4.182 -0.190 RESID 70 (Y): C 177.820 177.820 177.297 0.523 RESID 70 (Y): CA 62.371 62.371 61.569 0.802 RESID 70 (Y): CB 39.347 39.347 38.449 0.898 RESID 70 (Y): H 8.593 8.593 8.561 0.032 RESID 71 (E): N 116.694 116.694 118.133 -1.439 RESID 71 (E): HA 3.779 3.779 3.719 0.060 RESID 71 (E): C 180.547 180.547 179.622 0.925 RESID 71 (E): CA 59.386 59.386 59.654 -0.267 RESID 71 (E): CB 29.274 29.274 28.979 0.295 RESID 71 (E): H 8.430 8.430 8.421 0.009 RESID 72 (R): N 119.041 119.041 119.571 -0.530 RESID 72 (R): HA 4.105 4.105 3.980 0.125 RESID 72 (R): C 180.676 180.676 178.618 2.058 RESID 72 (R): CA 59.398 59.398 59.338 0.060 RESID 72 (R): CB 30.058 30.058 30.136 -0.078 RESID 72 (R): H 8.007 8.007 7.900 0.107 RESID 73 (E): N 119.530 119.530 119.822 -0.292 RESID 73 (E): HA 4.020 4.020 4.182 -0.162 RESID 73 (E): C 180.892 180.892 179.537 1.355 RESID 73 (E): CA 59.356 59.356 58.846 0.510 RESID 73 (E): CB 27.460 27.460 29.351 -1.891 RESID 73 (E): H 8.483 8.483 7.996 0.487 RESID 74 (M): N 117.100 117.100 117.588 -0.488 RESID 74 (M): HA 4.447 4.447 4.190 0.257 RESID 74 (M): C 179.791 179.791 177.554 2.237 RESID 74 (M): CA 55.882 55.882 57.583 -1.701 RESID 74 (M): CB 30.671 30.671 32.254 -1.583 RESID 74 (M): H 8.449 8.449 8.296 0.153 RESID 75 (K): N 118.484 118.484 116.772 1.712 RESID 75 (K): HA 4.182 4.182 4.212 -0.030 RESID 75 (K): C 179.046 179.046 178.162 0.884 RESID 75 (K): CA 58.633 58.633 57.984 0.649 RESID 75 (K): CB 32.531 32.531 32.383 0.148 RESID 75 (K): H 7.511 7.511 7.552 -0.041 RESID 76 (T): N 106.656 106.656 110.241 -3.585 RESID 76 (T): HA 4.391 4.391 4.271 0.120 RESID 76 (T): C 175.182 175.182 174.800 0.382 RESID 76 (T): CA 61.352 61.352 62.589 -1.237 RESID 76 (T): CB 69.207 69.207 69.555 -0.347 RESID 76 (T): H 7.337 7.337 7.531 -0.194 RESID 77 (Y): N 123.458 123.458 123.337 0.121 RESID 77 (Y): HA 4.532 4.532 4.378 0.154 RESID 77 (Y): C 175.532 175.532 174.347 1.185 RESID 77 (Y): CA 58.388 58.388 58.818 -0.430 RESID 77 (Y): CB 39.105 39.105 39.031 0.074 RESID 77 (Y): H 7.495 7.495 7.236 0.259 RESID 78 (I): N 128.921 128.921 128.520 0.401 RESID 78 (I): HA 4.289 4.289 4.363 -0.074 RESID 78 (I): CA 57.281 57.281 57.998 -0.717 RESID 78 (I): CB 39.063 39.063 37.742 1.321 RESID 78 (I): H 7.782 7.782 7.913 -0.131 RESID 79 (P): HA 4.417 4.417 4.868 -0.451 RESID 79 (P): CA 61.034 61.034 62.451 -1.417 RESID 79 (P): CB 30.895 30.895 31.219 -0.324 RESID 80 (P): HA 4.408 4.408 4.645 -0.237 RESID 80 (P): C 178.001 178.001 175.899 2.102 RESID 80 (P): CA 62.759 62.759 62.023 0.736 RESID 80 (P): CB 32.112 32.112 33.110 -0.998 RESID 81 (K): N 121.427 121.427 121.000 0.427 RESID 81 (K): HA 4.276 4.276 4.593 -0.317 RESID 81 (K): C 178.331 178.331 176.554 1.777 RESID 81 (K): CA 56.655 56.655 56.140 0.515 RESID 81 (K): CB 33.123 33.123 32.254 0.869 RESID 81 (K): H 8.396 8.396 8.406 -0.010 RESID 82 (G): N 110.760 110.760 112.514 -1.754 RESID 82 (G): C 174.296 174.296 174.479 -0.183 RESID 82 (G): CA 45.326 45.326 45.212 0.114 RESID 82 (G): H 8.455 8.455 8.503 -0.048 N HA C CA CB H RESID 3 (G): 1.555 ----- 2.318 0.290 ----- -0.178 RESID 4 (D): 0.898 0.006 ----- 0.037 -1.744 -0.128 RESID 5 (P): ----- -0.156 2.201 -0.184 0.082 ----- RESID 6 (K): 2.953 -0.327 1.618 0.750 -0.104 0.418 RESID 7 (K): 1.111 -0.835 ----- 0.614 -0.227 0.485 RESID 8 (P): ----- -0.376 0.156 0.133 -0.790 ----- RESID 9 (R): -1.330 -0.046 3.038 -0.441 -0.152 0.087 RESID 10 (G): 2.538 ----- 1.603 0.989 ----- 0.818 RESID 11 (K): -0.697 -0.282 1.450 0.912 -0.533 -0.511 RESID 12 (M): 3.015 0.128 0.684 -1.050 2.258 1.270 RESID 13 (S): 0.238 -0.022 -0.050 -0.730 1.222 -0.098 RESID 14 (S): -1.079 -0.013 0.921 -0.364 -0.608 0.302 RESID 15 (Y): -1.041 0.431 0.499 0.992 0.869 -0.062 RESID 16 (A): 0.220 -0.190 2.420 0.846 0.534 0.233 RESID 17 (F): -2.545 0.002 3.074 1.767 0.691 0.283 RESID 18 (F): 3.674 0.560 1.636 -0.805 0.191 -0.302 RESID 19 (V): 2.417 -0.405 1.232 0.632 -0.163 1.018 RESID 20 (Q): -1.474 0.024 1.563 0.020 0.612 -0.361 RESID 21 (T): 0.736 0.021 1.195 0.977 -0.107 -0.581 RESID 22 (C): 2.714 -0.509 2.806 2.995 -0.758 0.776 RESID 23 (R): -0.243 0.041 1.235 0.110 -0.384 0.385 RESID 24 (E): 1.523 -0.067 1.931 0.177 -0.069 -0.465 RESID 25 (E): 0.204 0.006 1.141 0.280 0.189 0.454 RESID 26 (H): 1.750 -0.093 1.287 1.113 1.220 0.376 RESID 27 (K): -0.428 -0.457 0.499 0.193 -0.227 0.443 RESID 28 (K): -3.889 -0.052 0.961 -0.865 0.212 -0.565 RESID 29 (K): -0.008 -0.100 0.477 -0.335 0.189 -0.242 RESID 30 (H): -2.024 0.073 ----- -0.566 -1.440 0.166 RESID 31 (P): ----- -0.026 1.708 0.784 -0.168 ----- RESID 32 (D): -1.527 -0.007 1.735 -0.752 0.186 0.019 RESID 33 (A): -0.837 -0.255 2.935 0.905 0.849 0.239 RESID 34 (S): -1.093 0.071 0.937 -0.440 -0.306 0.274 RESID 35 (V): 0.979 -0.076 0.982 -0.072 0.828 0.482 RESID 36 (N): 3.974 -0.014 0.732 -0.731 -0.876 0.533 RESID 37 (F): 2.360 -0.176 0.979 0.003 -0.102 -0.088 RESID 38 (S): 1.675 -0.206 1.700 0.935 -0.192 0.392 RESID 39 (E): 0.026 -0.104 1.039 -0.095 0.711 -0.598 RESID 40 (F): 0.627 -0.140 1.159 0.142 0.488 -0.037 RESID 41 (S): -1.514 -0.259 1.613 -0.131 -0.466 0.480 RESID 42 (K): -1.397 0.102 1.778 -0.417 0.061 -0.195 RESID 43 (K): 1.089 -0.070 2.286 0.088 -0.068 0.113 RESID 44 (C): -1.965 -0.168 0.947 0.335 -0.108 -0.029 RESID 45 (S): -0.298 -0.042 1.621 -0.118 -0.197 -0.169 RESID 46 (E): -0.494 0.043 1.029 -0.347 0.134 -0.221 RESID 47 (R): -1.302 0.012 1.030 -0.605 0.176 -0.297 RESID 48 (W): -0.825 0.536 2.558 -0.215 1.539 0.188 RESID 49 (K): -1.369 0.086 1.858 0.780 0.579 -0.298 RESID 50 (T): -3.631 0.008 2.117 0.122 0.691 0.044 RESID 51 (M): 1.966 -0.316 1.869 1.106 0.941 -0.058 RESID 52 (S): 1.722 0.007 0.347 -0.599 0.761 0.676 RESID 53 (A): -4.995 -0.119 2.954 1.132 -1.011 0.094 RESID 54 (K): -1.368 0.145 1.786 -0.853 0.300 0.721 RESID 55 (E): 1.744 0.078 1.056 0.242 1.327 -0.427 RESID 56 (K): -3.487 -0.282 0.753 -0.080 0.697 0.719 RESID 57 (G): 0.102 ----- 0.828 1.182 ----- -0.700 RESID 58 (K): -3.787 0.142 1.101 -0.103 -0.400 0.314 RESID 59 (F): 2.799 0.037 1.747 0.397 0.285 -0.614 RESID 60 (E): 0.208 0.453 2.952 0.068 -0.704 0.495 RESID 61 (D): 0.465 0.108 2.348 0.361 -1.252 0.858 RESID 62 (M): 3.838 -0.436 1.904 0.566 -0.597 -0.256 RESID 63 (A): -0.072 1.415 2.466 1.056 0.615 0.563 RESID 64 (K): 3.172 0.156 2.172 0.831 0.217 0.812 RESID 65 (A): -0.105 0.189 2.265 -0.413 -0.494 0.036 RESID 66 (D): 2.188 0.346 0.237 0.029 1.640 0.044 RESID 67 (K): -1.414 -0.053 0.510 -0.047 -0.002 0.077 RESID 68 (A): -0.879 0.150 2.016 -0.359 -0.381 -0.547 RESID 69 (R): 1.248 0.017 1.203 0.003 -2.850 0.199 RESID 70 (Y): 0.476 -0.190 0.523 0.802 0.898 0.032 RESID 71 (E): -1.439 0.060 0.925 -0.267 0.295 0.009 RESID 72 (R): -0.530 0.125 2.058 0.060 -0.078 0.107 RESID 73 (E): -0.292 -0.162 1.355 0.510 -1.891 0.487 RESID 74 (M): -0.488 0.257 2.237 -1.701 -1.583 0.153 RESID 75 (K): 1.712 -0.030 0.884 0.649 0.148 -0.041 RESID 76 (T): -3.585 0.120 0.382 -1.237 -0.347 -0.194 RESID 77 (Y): 0.121 0.154 1.185 -0.430 0.074 0.259 RESID 78 (I): 0.401 -0.074 ----- -0.717 1.321 -0.131 RESID 79 (P): ----- -0.451 ----- -1.417 -0.324 ----- RESID 80 (P): ----- -0.237 2.102 0.736 -0.998 ----- RESID 81 (K): 0.427 -0.317 1.777 0.515 0.869 -0.010 RESID 82 (G): -1.754 ----- -0.183 0.114 ----- -0.048 DATA CS_STAT_INFO N RMS: 1.914 ppm Count: 76 Average Difference: -0.054 +/- 1.926 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 85 Average Difference: 0.029 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.667 ppm Count: 76 Average Difference: -1.478 +/- 0.776 ppm DATA CS_STAT_INFO CA RMS: 0.752 ppm Count: 81 Average Difference: -0.141 +/- 0.744 ppm DATA CS_STAT_INFO CB RMS: 0.848 ppm Count: 77 Average Difference: -0.013 +/- 0.853 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 76 Average Difference: -0.079 +/- 0.512 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.832 119.832 119.605 0.227 RESID 2 (K): HA 4.291 4.291 4.528 -0.237 RESID 2 (K): C 178.301 178.301 177.136 1.165 RESID 2 (K): CA 57.039 57.039 56.290 0.749 RESID 2 (K): CB 32.936 32.936 33.284 -0.348 RESID 2 (K): H 8.346 8.346 8.066 0.280 RESID 3 (G): N 110.425 110.425 109.258 1.167 RESID 3 (G): C 174.723 174.723 172.879 1.844 RESID 3 (G): CA 44.945 44.945 44.803 0.142 RESID 3 (G): H 8.651 8.651 8.045 0.606 RESID 4 (D): N 121.097 121.097 123.065 -1.968 RESID 4 (D): HA 4.881 4.881 4.629 0.252 RESID 4 (D): CA 52.310 52.310 53.145 -0.835 RESID 4 (D): CB 41.108 41.108 42.336 -1.228 RESID 4 (D): H 8.144 8.144 8.386 -0.242 RESID 5 (P): HA 4.457 4.457 4.563 -0.106 RESID 5 (P): C 178.183 178.183 176.298 1.885 RESID 5 (P): CA 63.501 63.501 63.304 0.197 RESID 5 (P): CB 32.172 32.172 31.774 0.398 RESID 6 (K): N 119.845 119.845 118.029 1.816 RESID 6 (K): HA 4.280 4.280 4.321 -0.041 RESID 6 (K): C 177.086 177.086 174.865 2.221 RESID 6 (K): CA 55.802 55.802 54.925 0.877 RESID 6 (K): CB 32.733 32.733 32.774 -0.041 RESID 6 (K): H 8.351 8.351 7.945 0.406 RESID 7 (K): N 123.314 123.314 121.483 1.831 RESID 7 (K): HA 3.857 3.857 4.286 -0.429 RESID 7 (K): CA 54.542 54.542 53.262 1.280 RESID 7 (K): CB 32.960 32.960 33.761 -0.801 RESID 7 (K): H 7.906 7.906 7.261 0.645 RESID 8 (P): HA 4.237 4.237 4.511 -0.274 RESID 8 (P): C 177.256 177.256 176.528 0.728 RESID 8 (P): CA 62.899 62.899 62.862 0.037 RESID 8 (P): CB 31.806 31.806 32.572 -0.766 RESID 9 (R): N 124.175 124.175 122.944 1.231 RESID 9 (R): HA 4.127 4.127 4.339 -0.212 RESID 9 (R): C 178.935 178.935 175.961 2.974 RESID 9 (R): CA 56.593 56.593 56.145 0.448 RESID 9 (R): CB 30.292 30.292 30.187 0.105 RESID 9 (R): H 8.914 8.914 8.715 0.199 RESID 10 (G): N 110.777 110.777 107.171 3.606 RESID 10 (G): C 174.366 174.366 173.090 1.276 RESID 10 (G): CA 45.288 45.288 44.562 0.726 RESID 10 (G): H 8.621 8.621 8.154 0.467 RESID 11 (K): N 119.463 119.463 119.268 0.195 RESID 11 (K): HA 4.083 4.083 4.388 -0.305 RESID 11 (K): C 177.975 177.975 176.708 1.267 RESID 11 (K): CA 56.427 56.427 54.971 1.456 RESID 11 (K): CB 32.051 32.051 32.307 -0.256 RESID 11 (K): H 7.628 7.628 8.167 -0.539 RESID 12 (M): N 124.112 124.112 120.445 3.667 RESID 12 (M): HA 4.389 4.389 4.239 0.150 RESID 12 (M): C 176.746 176.746 176.093 0.653 RESID 12 (M): CA 54.936 54.936 56.674 -1.738 RESID 12 (M): CB 35.098 35.098 32.840 2.258 RESID 12 (M): H 8.969 8.969 8.032 0.937 RESID 13 (S): N 118.524 118.524 115.319 3.205 RESID 13 (S): HA 4.616 4.616 4.495 0.121 RESID 13 (S): C 175.799 175.799 175.887 -0.088 RESID 13 (S): CA 57.056 57.056 58.219 -1.163 RESID 13 (S): CB 65.745 65.745 64.023 1.722 RESID 13 (S): H 8.150 8.150 8.201 -0.051 RESID 14 (S): N 115.999 115.999 117.752 -1.753 RESID 14 (S): HA 4.386 4.386 4.219 0.167 RESID 14 (S): C 177.317 177.317 175.656 1.661 RESID 14 (S): CA 61.412 61.412 61.234 0.178 RESID 14 (S): CB 62.444 62.444 63.344 -0.901 RESID 14 (S): H 9.294 9.294 9.167 0.127 RESID 15 (Y): N 121.512 121.512 120.802 0.710 RESID 15 (Y): HA 2.886 2.886 2.931 -0.045 RESID 15 (Y): C 177.310 177.310 176.603 0.707 RESID 15 (Y): CA 60.365 60.365 59.398 0.967 RESID 15 (Y): CB 38.088 38.088 37.301 0.787 RESID 15 (Y): H 7.913 7.913 8.095 -0.182 RESID 16 (A): N 121.554 121.554 121.709 -0.155 RESID 16 (A): HA 3.602 3.602 3.936 -0.334 RESID 16 (A): C 182.068 182.068 179.375 2.693 RESID 16 (A): CA 55.388 55.388 54.776 0.612 RESID 16 (A): CB 18.171 18.171 17.877 0.294 RESID 16 (A): H 7.879 7.879 7.590 0.289 RESID 17 (F): N 116.486 116.486 119.009 -2.523 RESID 17 (F): HA 4.147 4.147 4.147 0.000 RESID 17 (F): C 180.287 180.287 177.313 2.974 RESID 17 (F): CA 63.688 63.688 62.111 1.577 RESID 17 (F): CB 39.751 39.751 38.904 0.847 RESID 17 (F): H 8.219 8.219 8.117 0.102 RESID 18 (F): N 124.588 124.588 121.106 3.482 RESID 18 (F): HA 3.728 3.728 3.553 0.175 RESID 18 (F): C 178.450 178.450 176.979 1.471 RESID 18 (F): CA 60.944 60.944 61.619 -0.675 RESID 18 (F): CB 38.501 38.501 38.199 0.302 RESID 18 (F): H 8.079 8.079 8.795 -0.716 RESID 19 (V): N 122.571 122.571 118.531 4.040 RESID 19 (V): HA 2.999 2.999 3.159 -0.160 RESID 19 (V): C 179.235 179.235 177.725 1.510 RESID 19 (V): CA 67.155 67.155 66.231 0.924 RESID 19 (V): CB 31.265 31.265 31.448 -0.183 RESID 19 (V): H 8.536 8.536 7.433 1.103 RESID 20 (Q): N 118.387 118.387 119.307 -0.920 RESID 20 (Q): HA 3.864 3.864 3.817 0.047 RESID 20 (Q): C 179.608 179.608 178.049 1.559 RESID 20 (Q): CA 59.599 59.599 59.275 0.324 RESID 20 (Q): CB 28.988 28.988 28.425 0.563 RESID 20 (Q): H 8.130 8.130 8.264 -0.134 RESID 21 (T): N 116.315 116.315 115.276 1.039 RESID 21 (T): HA 4.132 4.132 4.100 0.032 RESID 21 (T): C 178.154 178.154 176.692 1.462 RESID 21 (T): CA 67.176 67.176 66.446 0.730 RESID 21 (T): CB 68.901 68.901 68.933 -0.032 RESID 21 (T): H 8.150 8.150 8.508 -0.357 RESID 22 (C): N 120.604 120.604 118.572 2.032 RESID 22 (C): HA 4.118 4.118 4.309 -0.191 RESID 22 (C): C 179.499 179.499 176.509 2.990 RESID 22 (C): CA 63.859 63.859 62.937 0.923 RESID 22 (C): CB 27.007 27.007 27.498 -0.491 RESID 22 (C): H 8.361 8.361 7.722 0.639 RESID 23 (R): N 122.556 122.556 122.102 0.454 RESID 23 (R): HA 3.756 3.756 4.115 -0.359 RESID 23 (R): C 179.433 179.433 177.704 1.729 RESID 23 (R): CA 59.667 59.667 59.382 0.285 RESID 23 (R): CB 29.637 29.637 30.018 -0.381 RESID 23 (R): H 8.883 8.883 7.945 0.938 RESID 24 (E): N 120.155 120.155 119.560 0.595 RESID 24 (E): HA 4.041 4.041 3.988 0.053 RESID 24 (E): C 180.566 180.566 178.594 1.972 RESID 24 (E): CA 59.396 59.396 59.662 -0.266 RESID 24 (E): CB 29.272 29.272 29.468 -0.196 RESID 24 (E): H 8.160 8.160 8.542 -0.382 RESID 25 (E): N 119.304 119.304 119.392 -0.088 RESID 25 (E): HA 4.058 4.058 4.019 0.039 RESID 25 (E): C 180.029 180.029 178.617 1.412 RESID 25 (E): CA 59.291 59.291 59.193 0.098 RESID 25 (E): CB 29.647 29.647 29.380 0.267 RESID 25 (E): H 8.262 8.262 7.846 0.416 RESID 26 (H): N 119.771 119.771 118.704 1.067 RESID 26 (H): HA 4.228 4.228 4.246 -0.018 RESID 26 (H): C 178.349 178.349 177.262 1.087 RESID 26 (H): CA 60.870 60.870 58.568 2.302 RESID 26 (H): CB 31.110 31.110 30.017 1.093 RESID 26 (H): H 8.234 8.234 7.615 0.619 RESID 27 (K): N 117.630 117.630 120.475 -2.845 RESID 27 (K): HA 3.978 3.978 4.135 -0.157 RESID 27 (K): C 179.155 179.155 179.236 -0.081 RESID 27 (K): CA 58.453 58.453 58.340 0.112 RESID 27 (K): CB 32.390 32.390 31.831 0.559 RESID 27 (K): H 7.984 7.984 8.148 -0.164 RESID 28 (K): N 116.168 116.168 118.027 -1.859 RESID 28 (K): HA 3.986 3.986 4.098 -0.112 RESID 28 (K): C 179.462 179.462 178.630 0.832 RESID 28 (K): CA 58.526 58.526 58.683 -0.157 RESID 28 (K): CB 32.611 32.611 31.956 0.655 RESID 28 (K): H 7.496 7.496 8.276 -0.780 RESID 29 (K): N 116.319 116.319 116.013 0.306 RESID 29 (K): HA 3.979 3.979 4.271 -0.292 RESID 29 (K): C 177.422 177.422 176.904 0.518 RESID 29 (K): CA 57.474 57.474 57.234 0.240 RESID 29 (K): CB 33.771 33.771 33.989 -0.218 RESID 29 (K): H 7.439 7.439 7.618 -0.179 RESID 30 (H): N 115.706 115.706 118.419 -2.713 RESID 30 (H): HA 4.990 4.990 5.022 -0.032 RESID 30 (H): CA 52.548 52.548 53.455 -0.907 RESID 30 (H): CB 29.144 29.144 31.736 -2.592 RESID 30 (H): H 8.030 8.030 8.305 -0.275 RESID 31 (P): HA 4.501 4.501 4.538 -0.037 RESID 31 (P): C 178.605 178.605 177.088 1.517 RESID 31 (P): CA 64.856 64.856 63.962 0.895 RESID 31 (P): CB 31.878 31.878 32.187 -0.309 RESID 32 (D): N 115.547 115.547 117.378 -1.831 RESID 32 (D): HA 4.665 4.665 4.716 -0.051 RESID 32 (D): C 176.840 176.840 175.340 1.500 RESID 32 (D): CA 53.745 53.745 54.090 -0.345 RESID 32 (D): CB 40.886 40.886 40.319 0.567 RESID 32 (D): H 8.520 8.520 8.554 -0.034 RESID 33 (A): N 122.453 122.453 123.585 -1.132 RESID 33 (A): HA 4.431 4.431 4.421 0.010 RESID 33 (A): C 178.778 178.778 176.847 1.931 RESID 33 (A): CA 52.119 52.119 51.875 0.244 RESID 33 (A): CB 20.290 20.290 19.994 0.296 RESID 33 (A): H 7.494 7.494 7.452 0.042 RESID 34 (S): N 117.373 117.373 116.118 1.255 RESID 34 (S): HA 4.507 4.507 4.705 -0.198 RESID 34 (S): C 175.445 175.445 174.313 1.132 RESID 34 (S): CA 57.848 57.848 57.703 0.145 RESID 34 (S): CB 63.625 63.625 64.186 -0.561 RESID 34 (S): H 8.567 8.567 8.353 0.214 RESID 35 (V): N 122.324 122.324 120.196 2.128 RESID 35 (V): HA 3.983 3.983 4.159 -0.176 RESID 35 (V): C 176.077 176.077 175.614 0.463 RESID 35 (V): CA 61.354 61.354 62.052 -0.698 RESID 35 (V): CB 33.404 33.404 32.391 1.013 RESID 35 (V): H 8.319 8.319 7.973 0.346 RESID 36 (N): N 124.887 124.887 121.067 3.820 RESID 36 (N): HA 4.779 4.779 4.889 -0.110 RESID 36 (N): C 176.712 176.712 175.742 0.970 RESID 36 (N): CA 52.464 52.464 53.259 -0.795 RESID 36 (N): CB 38.618 38.618 39.603 -0.985 RESID 36 (N): H 8.656 8.656 8.392 0.264 RESID 37 (F): N 126.002 126.002 124.794 1.208 RESID 37 (F): HA 4.036 4.036 4.130 -0.094 RESID 37 (F): C 178.625 178.625 177.644 0.981 RESID 37 (F): CA 62.154 62.154 62.499 -0.346 RESID 37 (F): CB 38.985 38.985 38.801 0.184 RESID 37 (F): H 9.000 9.000 9.380 -0.380 RESID 38 (S): N 116.083 116.083 115.495 0.588 RESID 38 (S): HA 4.109 4.109 4.348 -0.239 RESID 38 (S): C 178.043 178.043 176.753 1.290 RESID 38 (S): CA 62.113 62.113 61.714 0.399 RESID 38 (S): CB 62.362 62.362 62.435 -0.073 RESID 38 (S): H 8.645 8.645 8.696 -0.051 RESID 39 (E): N 121.496 121.496 121.885 -0.389 RESID 39 (E): HA 4.062 4.062 4.158 -0.096 RESID 39 (E): C 179.743 179.743 178.840 0.903 RESID 39 (E): CA 58.726 58.726 59.205 -0.479 RESID 39 (E): CB 29.887 29.887 29.398 0.489 RESID 39 (E): H 7.795 7.795 8.267 -0.472 RESID 40 (F): N 121.185 121.185 119.978 1.207 RESID 40 (F): HA 4.036 4.036 4.247 -0.211 RESID 40 (F): C 178.959 178.959 177.645 1.314 RESID 40 (F): CA 61.762 61.762 60.920 0.842 RESID 40 (F): CB 39.928 39.928 39.536 0.392 RESID 40 (F): H 8.578 8.578 8.266 0.312 RESID 41 (S): N 114.325 114.325 114.932 -0.607 RESID 41 (S): HA 3.755 3.755 4.163 -0.408 RESID 41 (S): C 177.666 177.666 177.046 0.620 RESID 41 (S): CA 61.842 61.842 62.150 -0.308 RESID 41 (S): CB 62.531 62.531 62.727 -0.196 RESID 41 (S): H 8.559 8.559 8.468 0.091 RESID 42 (K): N 121.621 121.621 123.485 -1.864 RESID 42 (K): HA 4.067 4.067 4.095 -0.028 RESID 42 (K): C 180.095 180.095 178.855 1.240 RESID 42 (K): CA 59.495 59.495 59.562 -0.067 RESID 42 (K): CB 32.382 32.382 32.574 -0.192 RESID 42 (K): H 7.471 7.471 7.537 -0.066 RESID 43 (K): N 119.163 119.163 117.302 1.861 RESID 43 (K): HA 4.075 4.075 4.140 -0.065 RESID 43 (K): C 181.348 181.348 179.290 2.058 RESID 43 (K): CA 59.098 59.098 59.175 -0.077 RESID 43 (K): CB 31.702 31.702 31.996 -0.294 RESID 43 (K): H 7.788 7.788 7.657 0.131 RESID 44 (C): N 117.281 117.281 117.960 -0.679 RESID 44 (C): HA 4.110 4.110 4.605 -0.495 RESID 44 (C): C 177.925 177.925 177.126 0.799 RESID 44 (C): CA 64.320 64.320 62.281 2.039 RESID 44 (C): CB 26.927 26.927 28.383 -1.456 RESID 44 (C): H 8.071 8.071 8.054 0.017 RESID 45 (S): N 117.053 117.053 118.660 -1.607 RESID 45 (S): HA 4.268 4.268 4.593 -0.325 RESID 45 (S): C 178.326 178.326 176.948 1.378 RESID 45 (S): CA 62.152 62.152 62.395 -0.243 RESID 45 (S): CB 62.795 62.795 62.441 0.354 RESID 45 (S): H 8.387 8.387 8.723 -0.336 RESID 46 (E): N 120.506 120.506 122.538 -2.032 RESID 46 (E): HA 4.079 4.079 4.144 -0.065 RESID 46 (E): C 180.437 180.437 178.304 2.133 RESID 46 (E): CA 59.298 59.298 59.056 0.242 RESID 46 (E): CB 29.561 29.561 29.308 0.253 RESID 46 (E): H 7.988 7.988 7.833 0.155 RESID 47 (R): N 119.074 119.074 120.212 -1.138 RESID 47 (R): HA 4.162 4.162 4.029 0.133 RESID 47 (R): C 179.987 179.987 177.504 2.483 RESID 47 (R): CA 58.640 58.640 59.004 -0.364 RESID 47 (R): CB 30.582 30.582 30.312 0.270 RESID 47 (R): H 7.954 7.954 7.557 0.397 RESID 48 (W): N 120.896 120.896 120.059 0.837 RESID 48 (W): HA 4.356 4.356 3.835 0.521 RESID 48 (W): C 179.340 179.340 177.984 1.356 RESID 48 (W): CA 59.689 59.689 59.146 0.543 RESID 48 (W): CB 30.744 30.744 29.274 1.470 RESID 48 (W): H 8.721 8.721 7.955 0.766 RESID 49 (K): N 114.334 114.334 118.319 -3.985 RESID 49 (K): HA 4.031 4.031 3.810 0.221 RESID 49 (K): C 179.267 179.267 178.663 0.604 RESID 49 (K): CA 58.932 58.932 59.594 -0.662 RESID 49 (K): CB 32.960 32.960 32.355 0.605 RESID 49 (K): H 7.684 7.684 7.671 0.013 RESID 50 (T): N 106.338 106.338 112.374 -6.036 RESID 50 (T): HA 4.387 4.387 4.258 0.129 RESID 50 (T): C 176.014 176.014 174.287 1.727 RESID 50 (T): CA 61.360 61.360 61.218 0.142 RESID 50 (T): CB 69.777 69.777 68.502 1.275 RESID 50 (T): H 7.414 7.414 7.666 -0.252 RESID 51 (M): N 123.497 123.497 121.046 2.451 RESID 51 (M): HA 4.208 4.208 4.292 -0.084 RESID 51 (M): C 177.029 177.029 174.724 2.305 RESID 51 (M): CA 56.413 56.413 55.747 0.666 RESID 51 (M): CB 35.103 35.103 33.657 1.446 RESID 51 (M): H 7.133 7.133 7.276 -0.143 RESID 52 (S): N 119.527 119.527 117.031 2.496 RESID 52 (S): HA 4.354 4.354 4.291 0.063 RESID 52 (S): C 175.791 175.791 175.382 0.409 RESID 52 (S): CA 57.199 57.199 58.807 -1.609 RESID 52 (S): CB 65.433 65.433 64.019 1.415 RESID 52 (S): H 9.002 9.002 8.326 0.676 RESID 53 (A): N 123.016 123.016 129.395 -6.379 RESID 53 (A): HA 3.919 3.919 3.919 -0.000 RESID 53 (A): C 182.403 182.403 179.304 3.099 RESID 53 (A): CA 55.462 55.462 55.149 0.313 RESID 53 (A): CB 17.818 17.818 18.612 -0.794 RESID 53 (A): H 8.862 8.862 8.863 -0.001 RESID 54 (K): N 117.698 117.698 117.889 -0.191 RESID 54 (K): HA 4.057 4.057 4.110 -0.053 RESID 54 (K): C 180.752 180.752 179.125 1.627 RESID 54 (K): CA 59.106 59.106 58.846 0.260 RESID 54 (K): CB 32.398 32.398 31.509 0.889 RESID 54 (K): H 8.254 8.254 8.408 -0.154 RESID 55 (E): N 120.039 120.039 119.767 0.272 RESID 55 (E): HA 4.071 4.071 4.057 0.014 RESID 55 (E): C 179.888 179.888 178.840 1.048 RESID 55 (E): CA 59.121 59.121 58.809 0.312 RESID 55 (E): CB 30.230 30.230 29.323 0.907 RESID 55 (E): H 7.652 7.652 7.617 0.035 RESID 56 (K): N 116.710 116.710 120.223 -3.513 RESID 56 (K): HA 4.098 4.098 4.040 0.058 RESID 56 (K): C 180.132 180.132 179.322 0.810 RESID 56 (K): CA 59.502 59.502 59.501 0.001 RESID 56 (K): CB 32.855 32.855 31.901 0.954 RESID 56 (K): H 8.115 8.115 8.059 0.056 RESID 57 (G): N 106.706 106.706 106.591 0.115 RESID 57 (G): C 176.353 176.353 175.630 0.723 RESID 57 (G): CA 47.874 47.874 46.772 1.102 RESID 57 (G): H 7.855 7.855 8.210 -0.355 RESID 58 (K): N 119.114 119.114 123.046 -3.932 RESID 58 (K): HA 4.067 4.067 3.943 0.124 RESID 58 (K): C 179.696 179.696 178.637 1.059 RESID 58 (K): CA 58.964 58.964 59.130 -0.166 RESID 58 (K): CB 31.733 31.733 32.165 -0.432 RESID 58 (K): H 7.865 7.865 7.471 0.394 RESID 59 (F): N 119.468 119.468 116.949 2.519 RESID 59 (F): HA 4.457 4.457 4.417 0.040 RESID 59 (F): C 179.638 179.638 178.068 1.570 RESID 59 (F): CA 60.845 60.845 61.728 -0.883 RESID 59 (F): CB 38.788 38.788 38.783 0.005 RESID 59 (F): H 7.284 7.284 7.834 -0.550 RESID 60 (E): N 121.775 121.775 120.334 1.441 RESID 60 (E): HA 4.442 4.442 4.018 0.424 RESID 60 (E): C 181.322 181.322 178.546 2.776 RESID 60 (E): CA 59.269 59.269 59.211 0.058 RESID 60 (E): CB 28.860 28.860 29.220 -0.360 RESID 60 (E): H 8.405 8.405 8.219 0.186 RESID 61 (D): N 120.932 120.932 120.410 0.522 RESID 61 (D): HA 4.446 4.446 4.373 0.073 RESID 61 (D): C 180.889 180.889 178.594 2.295 RESID 61 (D): CA 57.675 57.675 57.105 0.570 RESID 61 (D): CB 39.619 39.619 40.869 -1.250 RESID 61 (D): H 8.607 8.607 8.261 0.346 RESID 62 (M): N 120.526 120.526 118.845 1.681 RESID 62 (M): HA 3.786 3.786 4.048 -0.262 RESID 62 (M): C 179.675 179.675 178.198 1.477 RESID 62 (M): CA 59.350 59.350 59.326 0.024 RESID 62 (M): CB 31.752 31.752 32.591 -0.839 RESID 62 (M): H 7.380 7.380 8.051 -0.671 RESID 63 (A): N 122.909 122.909 122.600 0.309 RESID 63 (A): HA 4.384 4.384 2.280 2.104 RESID 63 (A): C 181.806 181.806 179.086 2.720 RESID 63 (A): CA 55.498 55.498 54.904 0.594 RESID 63 (A): CB 18.506 18.506 17.624 0.882 RESID 63 (A): H 7.993 7.993 8.042 -0.049 RESID 64 (K): N 121.944 121.944 118.000 3.944 RESID 64 (K): HA 4.131 4.131 3.911 0.220 RESID 64 (K): C 180.987 180.987 178.803 2.184 RESID 64 (K): CA 60.097 60.097 59.540 0.557 RESID 64 (K): CB 32.576 32.576 32.379 0.197 RESID 64 (K): H 8.577 8.577 7.426 1.151 RESID 65 (A): N 122.617 122.617 122.818 -0.201 RESID 65 (A): HA 4.297 4.297 3.979 0.318 RESID 65 (A): C 181.878 181.878 179.610 2.268 RESID 65 (A): CA 54.788 54.788 55.377 -0.589 RESID 65 (A): CB 17.725 17.725 18.423 -0.698 RESID 65 (A): H 7.917 7.917 7.778 0.139 RESID 66 (D): N 120.199 120.199 118.432 1.767 RESID 66 (D): HA 4.937 4.937 4.538 0.399 RESID 66 (D): C 178.903 178.903 178.691 0.212 RESID 66 (D): CA 57.464 57.464 58.312 -0.848 RESID 66 (D): CB 42.815 42.815 41.108 1.707 RESID 66 (D): H 8.361 8.361 8.530 -0.169 RESID 67 (K): N 120.267 120.267 121.996 -1.729 RESID 67 (K): HA 4.066 4.066 4.137 -0.071 RESID 67 (K): C 178.960 178.960 178.425 0.535 RESID 67 (K): CA 59.765 59.765 59.592 0.173 RESID 67 (K): CB 32.476 32.476 32.631 -0.155 RESID 67 (K): H 8.212 8.212 8.224 -0.012 RESID 68 (A): N 120.487 120.487 121.544 -1.057 RESID 68 (A): HA 4.306 4.306 4.311 -0.005 RESID 68 (A): C 181.468 181.468 179.705 1.763 RESID 68 (A): CA 54.828 54.828 55.022 -0.194 RESID 68 (A): CB 17.809 17.809 18.333 -0.524 RESID 68 (A): H 7.467 7.467 8.526 -1.059 RESID 69 (R): N 120.652 120.652 119.478 1.174 RESID 69 (R): HA 4.078 4.078 4.054 0.024 RESID 69 (R): C 179.224 179.224 178.073 1.151 RESID 69 (R): CA 59.241 59.241 59.321 -0.080 RESID 69 (R): CB 27.453 27.453 30.370 -2.917 RESID 69 (R): H 7.961 7.961 7.751 0.210 RESID 70 (Y): N 121.581 121.581 121.969 -0.388 RESID 70 (Y): HA 3.992 3.992 4.201 -0.209 RESID 70 (Y): C 177.820 177.820 177.858 -0.038 RESID 70 (Y): CA 62.371 62.371 61.524 0.847 RESID 70 (Y): CB 39.347 39.347 38.351 0.996 RESID 70 (Y): H 8.593 8.593 8.765 -0.172 RESID 71 (E): N 116.694 116.694 118.661 -1.967 RESID 71 (E): HA 3.779 3.779 3.994 -0.215 RESID 71 (E): C 180.547 180.547 179.499 1.048 RESID 71 (E): CA 59.386 59.386 59.721 -0.334 RESID 71 (E): CB 29.274 29.274 29.450 -0.176 RESID 71 (E): H 8.430 8.430 8.813 -0.383 RESID 72 (R): N 119.041 119.041 118.383 0.658 RESID 72 (R): HA 4.105 4.105 4.183 -0.078 RESID 72 (R): C 180.676 180.676 178.575 2.101 RESID 72 (R): CA 59.398 59.398 57.972 1.426 RESID 72 (R): CB 30.058 30.058 29.875 0.183 RESID 72 (R): H 8.007 8.007 8.165 -0.158 RESID 73 (E): N 119.530 119.530 121.475 -1.945 RESID 73 (E): HA 4.020 4.020 4.105 -0.085 RESID 73 (E): C 180.892 180.892 179.451 1.441 RESID 73 (E): CA 59.356 59.356 59.106 0.250 RESID 73 (E): CB 27.460 27.460 29.507 -2.047 RESID 73 (E): H 8.483 8.483 8.592 -0.109 RESID 74 (M): N 117.100 117.100 118.438 -1.338 RESID 74 (M): HA 4.447 4.447 4.240 0.207 RESID 74 (M): C 179.791 179.791 177.044 2.747 RESID 74 (M): CA 55.882 55.882 56.725 -0.843 RESID 74 (M): CB 30.671 30.671 32.064 -1.393 RESID 74 (M): H 8.449 8.449 8.440 0.009 RESID 75 (K): N 118.484 118.484 117.850 0.634 RESID 75 (K): HA 4.182 4.182 4.107 0.075 RESID 75 (K): C 179.046 179.046 178.592 0.454 RESID 75 (K): CA 58.633 58.633 58.369 0.264 RESID 75 (K): CB 32.531 32.531 32.282 0.249 RESID 75 (K): H 7.511 7.511 7.450 0.061 RESID 76 (T): N 106.656 106.656 110.698 -4.042 RESID 76 (T): HA 4.391 4.391 4.212 0.179 RESID 76 (T): C 175.182 175.182 175.010 0.172 RESID 76 (T): CA 61.352 61.352 63.036 -1.684 RESID 76 (T): CB 69.207 69.207 69.875 -0.668 RESID 76 (T): H 7.337 7.337 7.659 -0.322 RESID 77 (Y): N 123.458 123.458 124.130 -0.672 RESID 77 (Y): HA 4.532 4.532 4.462 0.070 RESID 77 (Y): C 175.532 175.532 173.785 1.747 RESID 77 (Y): CA 58.388 58.388 57.904 0.485 RESID 77 (Y): CB 39.105 39.105 39.015 0.090 RESID 77 (Y): H 7.495 7.495 7.658 -0.163 RESID 78 (I): N 128.921 128.921 128.410 0.511 RESID 78 (I): HA 4.289 4.289 4.206 0.083 RESID 78 (I): CA 57.281 57.281 57.108 0.173 RESID 78 (I): CB 39.063 39.063 38.074 0.989 RESID 78 (I): H 7.782 7.782 8.122 -0.340 RESID 79 (P): HA 4.417 4.417 4.268 0.149 RESID 79 (P): CA 61.034 61.034 61.098 -0.064 RESID 79 (P): CB 30.895 30.895 30.742 0.152 RESID 80 (P): HA 4.408 4.408 4.324 0.084 RESID 80 (P): C 178.001 178.001 176.228 1.773 RESID 80 (P): CA 62.759 62.759 62.923 -0.164 RESID 80 (P): CB 32.112 32.112 32.458 -0.346 RESID 81 (K): N 121.427 121.427 123.969 -2.542 RESID 81 (K): HA 4.276 4.276 4.160 0.116 RESID 81 (K): C 178.331 178.331 176.152 2.179 RESID 81 (K): CA 56.655 56.655 56.323 0.332 RESID 81 (K): CB 33.123 33.123 31.141 1.982 RESID 81 (K): H 8.396 8.396 8.497 -0.101 RESID 82 (G): N 110.760 110.760 114.550 -3.790 RESID 82 (G): C 174.296 174.296 172.959 1.337 RESID 82 (G): CA 45.326 45.326 45.773 -0.447 RESID 82 (G): H 8.455 8.455 8.224 0.231 N HA C CA CB H RESID 3 (G): 1.167 ----- 1.844 0.142 ----- 0.606 RESID 4 (D): -1.968 0.252 ----- -0.835 -1.228 -0.242 RESID 5 (P): ----- -0.106 1.885 0.197 0.398 ----- RESID 6 (K): 1.816 -0.041 2.221 0.877 -0.041 0.406 RESID 7 (K): 1.831 -0.429 ----- 1.280 -0.801 0.645 RESID 8 (P): ----- -0.274 0.728 0.037 -0.766 ----- RESID 9 (R): 1.231 -0.212 2.974 0.448 0.105 0.199 RESID 10 (G): 3.606 ----- 1.276 0.726 ----- 0.467 RESID 11 (K): 0.195 -0.305 1.267 1.456 -0.256 -0.539 RESID 12 (M): 3.667 0.150 0.653 -1.738 2.258 0.937 RESID 13 (S): 3.205 0.121 -0.088 -1.163 1.722 -0.051 RESID 14 (S): -1.753 0.167 1.661 0.178 -0.901 0.127 RESID 15 (Y): 0.710 -0.045 0.707 0.967 0.787 -0.182 RESID 16 (A): -0.155 -0.334 2.693 0.612 0.294 0.289 RESID 17 (F): -2.523 0.000 2.974 1.577 0.847 0.102 RESID 18 (F): 3.482 0.175 1.471 -0.675 0.302 -0.716 RESID 19 (V): 4.040 -0.160 1.510 0.924 -0.183 1.103 RESID 20 (Q): -0.920 0.047 1.559 0.324 0.563 -0.134 RESID 21 (T): 1.039 0.032 1.462 0.730 -0.032 -0.357 RESID 22 (C): 2.032 -0.191 2.990 0.923 -0.491 0.639 RESID 23 (R): 0.454 -0.359 1.729 0.285 -0.381 0.938 RESID 24 (E): 0.595 0.053 1.972 -0.266 -0.196 -0.382 RESID 25 (E): -0.088 0.039 1.412 0.098 0.267 0.416 RESID 26 (H): 1.067 -0.018 1.087 2.302 1.093 0.619 RESID 27 (K): -2.845 -0.157 -0.081 0.112 0.559 -0.164 RESID 28 (K): -1.859 -0.112 0.832 -0.157 0.655 -0.780 RESID 29 (K): 0.306 -0.292 0.518 0.240 -0.218 -0.179 RESID 30 (H): -2.713 -0.032 ----- -0.907 -2.592 -0.275 RESID 31 (P): ----- -0.037 1.517 0.895 -0.309 ----- RESID 32 (D): -1.831 -0.051 1.500 -0.345 0.567 -0.034 RESID 33 (A): -1.132 0.010 1.931 0.244 0.296 0.042 RESID 34 (S): 1.255 -0.198 1.132 0.145 -0.561 0.214 RESID 35 (V): 2.128 -0.176 0.463 -0.698 1.013 0.346 RESID 36 (N): 3.820 -0.110 0.970 -0.795 -0.985 0.264 RESID 37 (F): 1.208 -0.094 0.981 -0.346 0.184 -0.380 RESID 38 (S): 0.588 -0.239 1.290 0.399 -0.073 -0.051 RESID 39 (E): -0.389 -0.096 0.903 -0.479 0.489 -0.472 RESID 40 (F): 1.207 -0.211 1.314 0.842 0.392 0.312 RESID 41 (S): -0.607 -0.408 0.620 -0.308 -0.196 0.091 RESID 42 (K): -1.864 -0.028 1.240 -0.067 -0.192 -0.066 RESID 43 (K): 1.861 -0.065 2.058 -0.077 -0.294 0.131 RESID 44 (C): -0.679 -0.495 0.799 2.039 -1.456 0.017 RESID 45 (S): -1.607 -0.325 1.378 -0.243 0.354 -0.336 RESID 46 (E): -2.032 -0.065 2.133 0.242 0.253 0.155 RESID 47 (R): -1.138 0.133 2.483 -0.364 0.270 0.397 RESID 48 (W): 0.837 0.521 1.356 0.543 1.470 0.766 RESID 49 (K): -3.985 0.221 0.604 -0.662 0.605 0.013 RESID 50 (T): -6.036 0.129 1.727 0.142 1.275 -0.252 RESID 51 (M): 2.451 -0.084 2.305 0.666 1.446 -0.143 RESID 52 (S): 2.496 0.063 0.409 -1.609 1.415 0.676 RESID 53 (A): -6.379 -0.000 3.099 0.313 -0.794 -0.001 RESID 54 (K): -0.191 -0.053 1.627 0.260 0.889 -0.154 RESID 55 (E): 0.272 0.014 1.048 0.312 0.907 0.035 RESID 56 (K): -3.513 0.058 0.810 0.001 0.954 0.056 RESID 57 (G): 0.115 ----- 0.723 1.102 ----- -0.355 RESID 58 (K): -3.932 0.124 1.059 -0.166 -0.432 0.394 RESID 59 (F): 2.519 0.040 1.570 -0.883 0.005 -0.550 RESID 60 (E): 1.441 0.424 2.776 0.058 -0.360 0.186 RESID 61 (D): 0.522 0.073 2.295 0.570 -1.250 0.346 RESID 62 (M): 1.681 -0.262 1.477 0.024 -0.839 -0.671 RESID 63 (A): 0.309 2.104 2.720 0.594 0.882 -0.049 RESID 64 (K): 3.944 0.220 2.184 0.557 0.197 1.151 RESID 65 (A): -0.201 0.318 2.268 -0.589 -0.698 0.139 RESID 66 (D): 1.767 0.399 0.212 -0.848 1.707 -0.169 RESID 67 (K): -1.729 -0.071 0.535 0.173 -0.155 -0.012 RESID 68 (A): -1.057 -0.005 1.763 -0.194 -0.524 -1.059 RESID 69 (R): 1.174 0.024 1.151 -0.080 -2.917 0.210 RESID 70 (Y): -0.388 -0.209 -0.038 0.847 0.996 -0.172 RESID 71 (E): -1.967 -0.215 1.048 -0.334 -0.176 -0.383 RESID 72 (R): 0.658 -0.078 2.101 1.426 0.183 -0.158 RESID 73 (E): -1.945 -0.085 1.441 0.250 -2.047 -0.109 RESID 74 (M): -1.338 0.207 2.747 -0.843 -1.393 0.009 RESID 75 (K): 0.634 0.075 0.454 0.264 0.249 0.061 RESID 76 (T): -4.042 0.179 0.172 -1.684 -0.668 -0.322 RESID 77 (Y): -0.672 0.070 1.747 0.485 0.090 -0.163 RESID 78 (I): 0.511 0.083 ----- 0.173 0.989 -0.340 RESID 79 (P): ----- 0.149 ----- -0.064 0.152 ----- RESID 80 (P): ----- 0.084 1.773 -0.164 -0.346 ----- RESID 81 (K): -2.542 0.116 2.179 0.332 1.982 -0.101 RESID 82 (G): -3.790 ----- 1.337 -0.447 ----- 0.231 DATA CS_STAT_INFO N RMS: 2.230 ppm Count: 76 Average Difference: 0.076 +/- 2.243 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 85 Average Difference: -0.004 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.638 ppm Count: 76 Average Difference: -1.445 +/- 0.778 ppm DATA CS_STAT_INFO CA RMS: 0.763 ppm Count: 81 Average Difference: -0.136 +/- 0.755 ppm DATA CS_STAT_INFO CB RMS: 0.944 ppm Count: 77 Average Difference: -0.064 +/- 0.948 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 76 Average Difference: -0.046 +/- 0.425 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.832 119.832 120.574 -0.742 RESID 2 (K): HA 4.291 4.291 4.781 -0.490 RESID 2 (K): C 178.301 178.301 177.283 1.018 RESID 2 (K): CA 57.039 57.039 57.884 -0.845 RESID 2 (K): CB 32.936 32.936 33.415 -0.479 RESID 2 (K): H 8.346 8.346 8.891 -0.545 RESID 3 (G): N 110.425 110.425 108.450 1.975 RESID 3 (G): C 174.723 174.723 172.604 2.119 RESID 3 (G): CA 44.945 44.945 44.772 0.173 RESID 3 (G): H 8.651 8.651 7.699 0.952 RESID 4 (D): N 121.097 121.097 120.035 1.062 RESID 4 (D): HA 4.881 4.881 4.887 -0.006 RESID 4 (D): CA 52.310 52.310 51.782 0.528 RESID 4 (D): CB 41.108 41.108 42.062 -0.954 RESID 4 (D): H 8.144 8.144 8.250 -0.106 RESID 5 (P): HA 4.457 4.457 4.532 -0.075 RESID 5 (P): C 178.183 178.183 176.324 1.859 RESID 5 (P): CA 63.501 63.501 63.076 0.425 RESID 5 (P): CB 32.172 32.172 32.081 0.091 RESID 6 (K): N 119.845 119.845 119.559 0.286 RESID 6 (K): HA 4.280 4.280 4.500 -0.220 RESID 6 (K): C 177.086 177.086 176.103 0.983 RESID 6 (K): CA 55.802 55.802 55.516 0.286 RESID 6 (K): CB 32.733 32.733 32.113 0.620 RESID 6 (K): H 8.351 8.351 7.789 0.562 RESID 7 (K): N 123.314 123.314 121.865 1.449 RESID 7 (K): HA 3.857 3.857 4.507 -0.650 RESID 7 (K): CA 54.542 54.542 54.174 0.368 RESID 7 (K): CB 32.960 32.960 33.458 -0.498 RESID 7 (K): H 7.906 7.906 7.416 0.490 RESID 8 (P): HA 4.237 4.237 4.728 -0.491 RESID 8 (P): C 177.256 177.256 176.835 0.421 RESID 8 (P): CA 62.899 62.899 62.381 0.518 RESID 8 (P): CB 31.806 31.806 33.053 -1.247 RESID 9 (R): N 124.175 124.175 121.609 2.566 RESID 9 (R): HA 4.127 4.127 4.343 -0.216 RESID 9 (R): C 178.935 178.935 177.783 1.152 RESID 9 (R): CA 56.593 56.593 58.148 -1.555 RESID 9 (R): CB 30.292 30.292 30.867 -0.575 RESID 9 (R): H 8.914 8.914 8.789 0.125 RESID 10 (G): N 110.777 110.777 107.794 2.983 RESID 10 (G): C 174.366 174.366 174.850 -0.484 RESID 10 (G): CA 45.288 45.288 46.535 -1.247 RESID 10 (G): H 8.621 8.621 8.203 0.418 RESID 11 (K): N 119.463 119.463 121.901 -2.438 RESID 11 (K): HA 4.083 4.083 4.094 -0.011 RESID 11 (K): C 177.975 177.975 176.098 1.877 RESID 11 (K): CA 56.427 56.427 55.610 0.817 RESID 11 (K): CB 32.051 32.051 31.949 0.102 RESID 11 (K): H 7.628 7.628 7.504 0.124 RESID 12 (M): N 124.112 124.112 118.898 5.214 RESID 12 (M): HA 4.389 4.389 4.346 0.043 RESID 12 (M): C 176.746 176.746 176.340 0.406 RESID 12 (M): CA 54.936 54.936 55.928 -0.992 RESID 12 (M): CB 35.098 35.098 33.200 1.898 RESID 12 (M): H 8.969 8.969 7.689 1.280 RESID 13 (S): N 118.524 118.524 117.966 0.558 RESID 13 (S): HA 4.616 4.616 4.423 0.193 RESID 13 (S): C 175.799 175.799 175.654 0.145 RESID 13 (S): CA 57.056 57.056 58.148 -1.092 RESID 13 (S): CB 65.745 65.745 64.300 1.445 RESID 13 (S): H 8.150 8.150 8.340 -0.190 RESID 14 (S): N 115.999 115.999 122.798 -6.799 RESID 14 (S): HA 4.386 4.386 4.348 0.038 RESID 14 (S): C 177.317 177.317 176.013 1.304 RESID 14 (S): CA 61.412 61.412 61.788 -0.376 RESID 14 (S): CB 62.444 62.444 63.278 -0.834 RESID 14 (S): H 9.294 9.294 8.976 0.318 RESID 15 (Y): N 121.512 121.512 122.442 -0.930 RESID 15 (Y): HA 2.886 2.886 2.603 0.283 RESID 15 (Y): C 177.310 177.310 176.615 0.695 RESID 15 (Y): CA 60.365 60.365 59.815 0.550 RESID 15 (Y): CB 38.088 38.088 37.375 0.713 RESID 15 (Y): H 7.913 7.913 7.624 0.289 RESID 16 (A): N 121.554 121.554 121.117 0.437 RESID 16 (A): HA 3.602 3.602 4.070 -0.468 RESID 16 (A): C 182.068 182.068 179.636 2.432 RESID 16 (A): CA 55.388 55.388 54.842 0.546 RESID 16 (A): CB 18.171 18.171 17.716 0.455 RESID 16 (A): H 7.879 7.879 8.097 -0.218 RESID 17 (F): N 116.486 116.486 119.808 -3.322 RESID 17 (F): HA 4.147 4.147 4.215 -0.068 RESID 17 (F): C 180.287 180.287 177.205 3.082 RESID 17 (F): CA 63.688 63.688 61.781 1.907 RESID 17 (F): CB 39.751 39.751 39.386 0.365 RESID 17 (F): H 8.219 8.219 8.846 -0.627 RESID 18 (F): N 124.588 124.588 120.766 3.822 RESID 18 (F): HA 3.728 3.728 3.766 -0.038 RESID 18 (F): C 178.450 178.450 176.720 1.730 RESID 18 (F): CA 60.944 60.944 61.748 -0.804 RESID 18 (F): CB 38.501 38.501 38.232 0.269 RESID 18 (F): H 8.079 8.079 8.674 -0.595 RESID 19 (V): N 122.571 122.571 119.566 3.005 RESID 19 (V): HA 2.999 2.999 3.189 -0.190 RESID 19 (V): C 179.235 179.235 177.668 1.567 RESID 19 (V): CA 67.155 67.155 67.215 -0.060 RESID 19 (V): CB 31.265 31.265 31.375 -0.110 RESID 19 (V): H 8.536 8.536 7.477 1.059 RESID 20 (Q): N 118.387 118.387 119.828 -1.441 RESID 20 (Q): HA 3.864 3.864 3.879 -0.015 RESID 20 (Q): C 179.608 179.608 178.171 1.437 RESID 20 (Q): CA 59.599 59.599 59.769 -0.170 RESID 20 (Q): CB 28.988 28.988 28.361 0.627 RESID 20 (Q): H 8.130 8.130 8.579 -0.449 RESID 21 (T): N 116.315 116.315 115.648 0.667 RESID 21 (T): HA 4.132 4.132 4.017 0.115 RESID 21 (T): C 178.154 178.154 176.991 1.163 RESID 21 (T): CA 67.176 67.176 66.412 0.764 RESID 21 (T): CB 68.901 68.901 68.829 0.072 RESID 21 (T): H 8.150 8.150 8.484 -0.334 RESID 22 (C): N 120.604 120.604 119.537 1.067 RESID 22 (C): HA 4.118 4.118 4.253 -0.135 RESID 22 (C): C 179.499 179.499 176.617 2.882 RESID 22 (C): CA 63.859 63.859 63.891 -0.032 RESID 22 (C): CB 27.007 27.007 27.457 -0.450 RESID 22 (C): H 8.361 8.361 7.695 0.666 RESID 23 (R): N 122.556 122.556 121.526 1.030 RESID 23 (R): HA 3.756 3.756 3.833 -0.077 RESID 23 (R): C 179.433 179.433 177.938 1.495 RESID 23 (R): CA 59.667 59.667 59.457 0.210 RESID 23 (R): CB 29.637 29.637 29.941 -0.304 RESID 23 (R): H 8.883 8.883 8.419 0.464 RESID 24 (E): N 120.155 120.155 119.385 0.770 RESID 24 (E): HA 4.041 4.041 3.973 0.068 RESID 24 (E): C 180.566 180.566 178.416 2.150 RESID 24 (E): CA 59.396 59.396 59.498 -0.102 RESID 24 (E): CB 29.272 29.272 29.462 -0.191 RESID 24 (E): H 8.160 8.160 8.731 -0.571 RESID 25 (E): N 119.304 119.304 119.810 -0.506 RESID 25 (E): HA 4.058 4.058 3.994 0.064 RESID 25 (E): C 180.029 180.029 178.268 1.761 RESID 25 (E): CA 59.291 59.291 59.525 -0.234 RESID 25 (E): CB 29.647 29.647 29.635 0.012 RESID 25 (E): H 8.262 8.262 8.031 0.231 RESID 26 (H): N 119.771 119.771 118.345 1.426 RESID 26 (H): HA 4.228 4.228 4.336 -0.108 RESID 26 (H): C 178.349 178.349 177.254 1.095 RESID 26 (H): CA 60.870 60.870 58.940 1.930 RESID 26 (H): CB 31.110 31.110 29.953 1.157 RESID 26 (H): H 8.234 8.234 7.749 0.485 RESID 27 (K): N 117.630 117.630 120.004 -2.374 RESID 27 (K): HA 3.978 3.978 4.165 -0.187 RESID 27 (K): C 179.155 179.155 178.510 0.645 RESID 27 (K): CA 58.453 58.453 57.669 0.784 RESID 27 (K): CB 32.390 32.390 31.838 0.552 RESID 27 (K): H 7.984 7.984 8.173 -0.189 RESID 28 (K): N 116.168 116.168 119.582 -3.414 RESID 28 (K): HA 3.986 3.986 4.131 -0.145 RESID 28 (K): C 179.462 179.462 178.927 0.535 RESID 28 (K): CA 58.526 58.526 58.751 -0.225 RESID 28 (K): CB 32.611 32.611 32.300 0.311 RESID 28 (K): H 7.496 7.496 7.770 -0.274 RESID 29 (K): N 116.319 116.319 117.810 -1.491 RESID 29 (K): HA 3.979 3.979 4.060 -0.081 RESID 29 (K): C 177.422 177.422 177.579 -0.157 RESID 29 (K): CA 57.474 57.474 58.579 -1.105 RESID 29 (K): CB 33.771 33.771 33.291 0.480 RESID 29 (K): H 7.439 7.439 7.809 -0.370 RESID 30 (H): N 115.706 115.706 116.469 -0.763 RESID 30 (H): HA 4.990 4.990 4.928 0.062 RESID 30 (H): CA 52.548 52.548 53.715 -1.167 RESID 30 (H): CB 29.144 29.144 29.895 -0.751 RESID 30 (H): H 8.030 8.030 8.000 0.030 RESID 31 (P): HA 4.501 4.501 4.596 -0.095 RESID 31 (P): C 178.605 178.605 177.905 0.700 RESID 31 (P): CA 64.856 64.856 64.583 0.273 RESID 31 (P): CB 31.878 31.878 32.227 -0.349 RESID 32 (D): N 115.547 115.547 117.634 -2.087 RESID 32 (D): HA 4.665 4.665 4.605 0.060 RESID 32 (D): C 176.840 176.840 175.359 1.481 RESID 32 (D): CA 53.745 53.745 55.065 -1.320 RESID 32 (D): CB 40.886 40.886 40.712 0.175 RESID 32 (D): H 8.520 8.520 8.709 -0.189 RESID 33 (A): N 122.453 122.453 123.533 -1.080 RESID 33 (A): HA 4.431 4.431 4.457 -0.026 RESID 33 (A): C 178.778 178.778 176.284 2.494 RESID 33 (A): CA 52.119 52.119 51.663 0.456 RESID 33 (A): CB 20.290 20.290 19.120 1.170 RESID 33 (A): H 7.494 7.494 7.213 0.281 RESID 34 (S): N 117.373 117.373 118.021 -0.648 RESID 34 (S): HA 4.507 4.507 4.619 -0.112 RESID 34 (S): C 175.445 175.445 174.763 0.682 RESID 34 (S): CA 57.848 57.848 57.331 0.517 RESID 34 (S): CB 63.625 63.625 64.268 -0.643 RESID 34 (S): H 8.567 8.567 8.333 0.234 RESID 35 (V): N 122.324 122.324 121.459 0.865 RESID 35 (V): HA 3.983 3.983 4.226 -0.243 RESID 35 (V): C 176.077 176.077 175.378 0.699 RESID 35 (V): CA 61.354 61.354 61.514 -0.160 RESID 35 (V): CB 33.404 33.404 32.675 0.729 RESID 35 (V): H 8.319 8.319 8.129 0.190 RESID 36 (N): N 124.887 124.887 122.012 2.875 RESID 36 (N): HA 4.779 4.779 4.781 -0.002 RESID 36 (N): C 176.712 176.712 175.629 1.083 RESID 36 (N): CA 52.464 52.464 53.120 -0.656 RESID 36 (N): CB 38.618 38.618 39.044 -0.426 RESID 36 (N): H 8.656 8.656 8.390 0.266 RESID 37 (F): N 126.002 126.002 127.150 -1.148 RESID 37 (F): HA 4.036 4.036 4.155 -0.119 RESID 37 (F): C 178.625 178.625 176.949 1.676 RESID 37 (F): CA 62.154 62.154 61.555 0.599 RESID 37 (F): CB 38.985 38.985 39.179 -0.194 RESID 37 (F): H 9.000 9.000 9.082 -0.082 RESID 38 (S): N 116.083 116.083 114.472 1.611 RESID 38 (S): HA 4.109 4.109 4.027 0.082 RESID 38 (S): C 178.043 178.043 176.779 1.264 RESID 38 (S): CA 62.113 62.113 61.533 0.580 RESID 38 (S): CB 62.362 62.362 62.191 0.170 RESID 38 (S): H 8.645 8.645 8.538 0.107 RESID 39 (E): N 121.496 121.496 121.630 -0.134 RESID 39 (E): HA 4.062 4.062 4.117 -0.055 RESID 39 (E): C 179.743 179.743 178.647 1.096 RESID 39 (E): CA 58.726 58.726 59.090 -0.363 RESID 39 (E): CB 29.887 29.887 29.485 0.402 RESID 39 (E): H 7.795 7.795 8.187 -0.392 RESID 40 (F): N 121.185 121.185 120.270 0.915 RESID 40 (F): HA 4.036 4.036 4.226 -0.190 RESID 40 (F): C 178.959 178.959 178.024 0.935 RESID 40 (F): CA 61.762 61.762 61.252 0.511 RESID 40 (F): CB 39.928 39.928 39.340 0.588 RESID 40 (F): H 8.578 8.578 8.907 -0.329 RESID 41 (S): N 114.325 114.325 114.171 0.154 RESID 41 (S): HA 3.755 3.755 3.935 -0.180 RESID 41 (S): C 177.666 177.666 176.573 1.093 RESID 41 (S): CA 61.842 61.842 61.710 0.132 RESID 41 (S): CB 62.531 62.531 62.470 0.061 RESID 41 (S): H 8.559 8.559 8.406 0.153 RESID 42 (K): N 121.621 121.621 121.730 -0.109 RESID 42 (K): HA 4.067 4.067 3.899 0.168 RESID 42 (K): C 180.095 180.095 178.395 1.700 RESID 42 (K): CA 59.495 59.495 59.591 -0.096 RESID 42 (K): CB 32.382 32.382 32.456 -0.074 RESID 42 (K): H 7.471 7.471 7.438 0.033 RESID 43 (K): N 119.163 119.163 118.678 0.485 RESID 43 (K): HA 4.075 4.075 4.348 -0.273 RESID 43 (K): C 181.348 181.348 179.321 2.027 RESID 43 (K): CA 59.098 59.098 58.968 0.130 RESID 43 (K): CB 31.702 31.702 31.772 -0.070 RESID 43 (K): H 7.788 7.788 7.963 -0.175 RESID 44 (C): N 117.281 117.281 118.576 -1.295 RESID 44 (C): HA 4.110 4.110 4.296 -0.186 RESID 44 (C): C 177.925 177.925 177.051 0.874 RESID 44 (C): CA 64.320 64.320 63.494 0.826 RESID 44 (C): CB 26.927 26.927 26.648 0.279 RESID 44 (C): H 8.071 8.071 8.121 -0.050 RESID 45 (S): N 117.053 117.053 116.755 0.298 RESID 45 (S): HA 4.268 4.268 4.330 -0.062 RESID 45 (S): C 178.326 178.326 176.040 2.286 RESID 45 (S): CA 62.152 62.152 62.290 -0.138 RESID 45 (S): CB 62.795 62.795 63.038 -0.243 RESID 45 (S): H 8.387 8.387 7.933 0.454 RESID 46 (E): N 120.506 120.506 121.422 -0.916 RESID 46 (E): HA 4.079 4.079 3.872 0.207 RESID 46 (E): C 180.437 180.437 178.909 1.528 RESID 46 (E): CA 59.298 59.298 59.691 -0.393 RESID 46 (E): CB 29.561 29.561 29.425 0.136 RESID 46 (E): H 7.988 7.988 8.355 -0.367 RESID 47 (R): N 119.074 119.074 121.120 -2.046 RESID 47 (R): HA 4.162 4.162 4.053 0.109 RESID 47 (R): C 179.987 179.987 178.814 1.173 RESID 47 (R): CA 58.640 58.640 59.146 -0.506 RESID 47 (R): CB 30.582 30.582 30.478 0.104 RESID 47 (R): H 7.954 7.954 7.881 0.073 RESID 48 (W): N 120.896 120.896 120.891 0.005 RESID 48 (W): HA 4.356 4.356 3.614 0.742 RESID 48 (W): C 179.340 179.340 177.930 1.410 RESID 48 (W): CA 59.689 59.689 59.992 -0.303 RESID 48 (W): CB 30.744 30.744 28.720 2.024 RESID 48 (W): H 8.721 8.721 8.513 0.208 RESID 49 (K): N 114.334 114.334 116.420 -2.086 RESID 49 (K): HA 4.031 4.031 3.692 0.339 RESID 49 (K): C 179.267 179.267 178.331 0.936 RESID 49 (K): CA 58.932 58.932 59.397 -0.465 RESID 49 (K): CB 32.960 32.960 32.374 0.586 RESID 49 (K): H 7.684 7.684 8.511 -0.827 RESID 50 (T): N 106.338 106.338 110.142 -3.804 RESID 50 (T): HA 4.387 4.387 4.251 0.136 RESID 50 (T): C 176.014 176.014 174.475 1.539 RESID 50 (T): CA 61.360 61.360 61.406 -0.046 RESID 50 (T): CB 69.777 69.777 68.978 0.799 RESID 50 (T): H 7.414 7.414 7.426 -0.012 RESID 51 (M): N 123.497 123.497 121.272 2.225 RESID 51 (M): HA 4.208 4.208 4.262 -0.054 RESID 51 (M): C 177.029 177.029 175.122 1.907 RESID 51 (M): CA 56.413 56.413 56.140 0.273 RESID 51 (M): CB 35.103 35.103 33.165 1.938 RESID 51 (M): H 7.133 7.133 7.273 -0.140 RESID 52 (S): N 119.527 119.527 115.725 3.802 RESID 52 (S): HA 4.354 4.354 4.450 -0.096 RESID 52 (S): C 175.791 175.791 175.364 0.427 RESID 52 (S): CA 57.199 57.199 58.118 -0.919 RESID 52 (S): CB 65.433 65.433 64.056 1.377 RESID 52 (S): H 9.002 9.002 8.172 0.830 RESID 53 (A): N 123.016 123.016 125.974 -2.958 RESID 53 (A): HA 3.919 3.919 3.982 -0.063 RESID 53 (A): C 182.403 182.403 179.369 3.034 RESID 53 (A): CA 55.462 55.462 55.398 0.064 RESID 53 (A): CB 17.818 17.818 18.338 -0.520 RESID 53 (A): H 8.862 8.862 8.781 0.081 RESID 54 (K): N 117.698 117.698 119.359 -1.661 RESID 54 (K): HA 4.057 4.057 4.035 0.022 RESID 54 (K): C 180.752 180.752 178.696 2.056 RESID 54 (K): CA 59.106 59.106 59.079 0.027 RESID 54 (K): CB 32.398 32.398 31.703 0.695 RESID 54 (K): H 8.254 8.254 8.401 -0.147 RESID 55 (E): N 120.039 120.039 117.882 2.157 RESID 55 (E): HA 4.071 4.071 4.081 -0.010 RESID 55 (E): C 179.888 179.888 179.282 0.606 RESID 55 (E): CA 59.121 59.121 59.502 -0.381 RESID 55 (E): CB 30.230 30.230 29.137 1.093 RESID 55 (E): H 7.652 7.652 7.731 -0.079 RESID 56 (K): N 116.710 116.710 119.509 -2.799 RESID 56 (K): HA 4.098 4.098 3.981 0.117 RESID 56 (K): C 180.132 180.132 179.425 0.707 RESID 56 (K): CA 59.502 59.502 59.439 0.063 RESID 56 (K): CB 32.855 32.855 32.035 0.820 RESID 56 (K): H 8.115 8.115 8.374 -0.259 RESID 57 (G): N 106.706 106.706 107.008 -0.302 RESID 57 (G): C 176.353 176.353 175.596 0.757 RESID 57 (G): CA 47.874 47.874 46.714 1.160 RESID 57 (G): H 7.855 7.855 8.467 -0.612 RESID 58 (K): N 119.114 119.114 123.816 -4.702 RESID 58 (K): HA 4.067 4.067 4.226 -0.159 RESID 58 (K): C 179.696 179.696 178.742 0.954 RESID 58 (K): CA 58.964 58.964 59.058 -0.094 RESID 58 (K): CB 31.733 31.733 32.289 -0.556 RESID 58 (K): H 7.865 7.865 7.900 -0.035 RESID 59 (F): N 119.468 119.468 117.167 2.301 RESID 59 (F): HA 4.457 4.457 4.443 0.014 RESID 59 (F): C 179.638 179.638 177.812 1.826 RESID 59 (F): CA 60.845 60.845 61.708 -0.863 RESID 59 (F): CB 38.788 38.788 39.023 -0.235 RESID 59 (F): H 7.284 7.284 8.300 -1.016 RESID 60 (E): N 121.775 121.775 121.903 -0.128 RESID 60 (E): HA 4.442 4.442 4.030 0.412 RESID 60 (E): C 181.322 181.322 178.712 2.610 RESID 60 (E): CA 59.269 59.269 59.676 -0.407 RESID 60 (E): CB 28.860 28.860 29.531 -0.671 RESID 60 (E): H 8.405 8.405 8.016 0.389 RESID 61 (D): N 120.932 120.932 120.316 0.616 RESID 61 (D): HA 4.446 4.446 4.344 0.102 RESID 61 (D): C 180.889 180.889 178.856 2.033 RESID 61 (D): CA 57.675 57.675 57.350 0.325 RESID 61 (D): CB 39.619 39.619 40.427 -0.808 RESID 61 (D): H 8.607 8.607 8.236 0.371 RESID 62 (M): N 120.526 120.526 118.116 2.410 RESID 62 (M): HA 3.786 3.786 4.144 -0.358 RESID 62 (M): C 179.675 179.675 178.191 1.484 RESID 62 (M): CA 59.350 59.350 58.861 0.489 RESID 62 (M): CB 31.752 31.752 32.598 -0.846 RESID 62 (M): H 7.380 7.380 7.683 -0.303 RESID 63 (A): N 122.909 122.909 122.315 0.594 RESID 63 (A): HA 4.384 4.384 2.731 1.653 RESID 63 (A): C 181.806 181.806 178.724 3.082 RESID 63 (A): CA 55.498 55.498 54.590 0.909 RESID 63 (A): CB 18.506 18.506 18.391 0.115 RESID 63 (A): H 7.993 7.993 7.992 0.001 RESID 64 (K): N 121.944 121.944 117.738 4.206 RESID 64 (K): HA 4.131 4.131 3.998 0.133 RESID 64 (K): C 180.987 180.987 178.507 2.480 RESID 64 (K): CA 60.097 60.097 59.060 1.037 RESID 64 (K): CB 32.576 32.576 32.256 0.320 RESID 64 (K): H 8.577 8.577 8.366 0.211 RESID 65 (A): N 122.617 122.617 123.250 -0.633 RESID 65 (A): HA 4.297 4.297 4.026 0.271 RESID 65 (A): C 181.878 181.878 179.343 2.535 RESID 65 (A): CA 54.788 54.788 55.253 -0.465 RESID 65 (A): CB 17.725 17.725 18.007 -0.282 RESID 65 (A): H 7.917 7.917 8.350 -0.433 RESID 66 (D): N 120.199 120.199 117.948 2.251 RESID 66 (D): HA 4.937 4.937 4.512 0.425 RESID 66 (D): C 178.903 178.903 178.309 0.594 RESID 66 (D): CA 57.464 57.464 57.171 0.293 RESID 66 (D): CB 42.815 42.815 41.203 1.612 RESID 66 (D): H 8.361 8.361 7.636 0.725 RESID 67 (K): N 120.267 120.267 120.803 -0.536 RESID 67 (K): HA 4.066 4.066 4.055 0.011 RESID 67 (K): C 178.960 178.960 178.636 0.324 RESID 67 (K): CA 59.765 59.765 59.520 0.245 RESID 67 (K): CB 32.476 32.476 32.219 0.257 RESID 67 (K): H 8.212 8.212 7.925 0.287 RESID 68 (A): N 120.487 120.487 120.360 0.127 RESID 68 (A): HA 4.306 4.306 4.448 -0.142 RESID 68 (A): C 181.468 181.468 179.570 1.898 RESID 68 (A): CA 54.828 54.828 54.628 0.200 RESID 68 (A): CB 17.809 17.809 18.459 -0.650 RESID 68 (A): H 7.467 7.467 7.745 -0.278 RESID 69 (R): N 120.652 120.652 120.036 0.616 RESID 69 (R): HA 4.078 4.078 4.001 0.077 RESID 69 (R): C 179.224 179.224 178.066 1.158 RESID 69 (R): CA 59.241 59.241 59.355 -0.114 RESID 69 (R): CB 27.453 27.453 30.199 -2.746 RESID 69 (R): H 7.961 7.961 7.582 0.379 RESID 70 (Y): N 121.581 121.581 120.886 0.695 RESID 70 (Y): HA 3.992 3.992 4.143 -0.151 RESID 70 (Y): C 177.820 177.820 177.421 0.399 RESID 70 (Y): CA 62.371 62.371 61.907 0.464 RESID 70 (Y): CB 39.347 39.347 38.461 0.886 RESID 70 (Y): H 8.593 8.593 8.790 -0.197 RESID 71 (E): N 116.694 116.694 118.234 -1.540 RESID 71 (E): HA 3.779 3.779 3.932 -0.153 RESID 71 (E): C 180.547 180.547 179.384 1.163 RESID 71 (E): CA 59.386 59.386 59.584 -0.198 RESID 71 (E): CB 29.274 29.274 29.327 -0.053 RESID 71 (E): H 8.430 8.430 7.868 0.562 RESID 72 (R): N 119.041 119.041 118.228 0.813 RESID 72 (R): HA 4.105 4.105 4.158 -0.053 RESID 72 (R): C 180.676 180.676 178.758 1.918 RESID 72 (R): CA 59.398 59.398 58.038 1.360 RESID 72 (R): CB 30.058 30.058 29.938 0.120 RESID 72 (R): H 8.007 8.007 8.180 -0.173 RESID 73 (E): N 119.530 119.530 120.912 -1.382 RESID 73 (E): HA 4.020 4.020 4.183 -0.163 RESID 73 (E): C 180.892 180.892 179.532 1.360 RESID 73 (E): CA 59.356 59.356 58.842 0.514 RESID 73 (E): CB 27.460 27.460 29.482 -2.022 RESID 73 (E): H 8.483 8.483 8.365 0.118 RESID 74 (M): N 117.100 117.100 117.619 -0.519 RESID 74 (M): HA 4.447 4.447 4.072 0.375 RESID 74 (M): C 179.791 179.791 178.421 1.370 RESID 74 (M): CA 55.882 55.882 58.125 -2.243 RESID 74 (M): CB 30.671 30.671 31.821 -1.150 RESID 74 (M): H 8.449 8.449 8.300 0.149 RESID 75 (K): N 118.484 118.484 118.501 -0.017 RESID 75 (K): HA 4.182 4.182 4.125 0.057 RESID 75 (K): C 179.046 179.046 177.388 1.658 RESID 75 (K): CA 58.633 58.633 57.956 0.677 RESID 75 (K): CB 32.531 32.531 31.928 0.603 RESID 75 (K): H 7.511 7.511 7.623 -0.112 RESID 76 (T): N 106.656 106.656 107.645 -0.989 RESID 76 (T): HA 4.391 4.391 4.281 0.110 RESID 76 (T): C 175.182 175.182 174.471 0.711 RESID 76 (T): CA 61.352 61.352 61.299 0.053 RESID 76 (T): CB 69.207 69.207 69.078 0.129 RESID 76 (T): H 7.337 7.337 7.201 0.136 RESID 77 (Y): N 123.458 123.458 123.889 -0.431 RESID 77 (Y): HA 4.532 4.532 4.502 0.030 RESID 77 (Y): C 175.532 175.532 174.020 1.512 RESID 77 (Y): CA 58.388 58.388 58.224 0.164 RESID 77 (Y): CB 39.105 39.105 39.568 -0.463 RESID 77 (Y): H 7.495 7.495 7.449 0.046 RESID 78 (I): N 128.921 128.921 129.695 -0.774 RESID 78 (I): HA 4.289 4.289 4.388 -0.099 RESID 78 (I): CA 57.281 57.281 57.478 -0.197 RESID 78 (I): CB 39.063 39.063 37.733 1.330 RESID 78 (I): H 7.782 7.782 7.987 -0.205 RESID 79 (P): HA 4.417 4.417 4.668 -0.251 RESID 79 (P): CA 61.034 61.034 62.075 -1.041 RESID 79 (P): CB 30.895 30.895 31.422 -0.527 RESID 80 (P): HA 4.408 4.408 4.353 0.055 RESID 80 (P): C 178.001 178.001 176.164 1.837 RESID 80 (P): CA 62.759 62.759 62.868 -0.109 RESID 80 (P): CB 32.112 32.112 32.363 -0.251 RESID 81 (K): N 121.427 121.427 122.074 -0.647 RESID 81 (K): HA 4.276 4.276 4.318 -0.042 RESID 81 (K): C 178.331 178.331 177.362 0.969 RESID 81 (K): CA 56.655 56.655 56.368 0.287 RESID 81 (K): CB 33.123 33.123 32.645 0.478 RESID 81 (K): H 8.396 8.396 8.312 0.084 RESID 82 (G): N 110.760 110.760 111.870 -1.110 RESID 82 (G): C 174.296 174.296 174.064 0.232 RESID 82 (G): CA 45.326 45.326 45.297 0.029 RESID 82 (G): H 8.455 8.455 8.793 -0.338 N HA C CA CB H RESID 3 (G): 1.975 ----- 2.119 0.173 ----- 0.952 RESID 4 (D): 1.062 -0.006 ----- 0.528 -0.954 -0.106 RESID 5 (P): ----- -0.075 1.859 0.425 0.091 ----- RESID 6 (K): 0.286 -0.220 0.983 0.286 0.620 0.562 RESID 7 (K): 1.449 -0.650 ----- 0.368 -0.498 0.490 RESID 8 (P): ----- -0.491 0.421 0.518 -1.247 ----- RESID 9 (R): 2.566 -0.216 1.152 -1.555 -0.575 0.125 RESID 10 (G): 2.983 ----- -0.484 -1.247 ----- 0.418 RESID 11 (K): -2.438 -0.011 1.877 0.817 0.102 0.124 RESID 12 (M): 5.214 0.043 0.406 -0.992 1.898 1.280 RESID 13 (S): 0.558 0.193 0.145 -1.092 1.445 -0.190 RESID 14 (S): -6.799 0.038 1.304 -0.376 -0.834 0.318 RESID 15 (Y): -0.930 0.283 0.695 0.550 0.713 0.289 RESID 16 (A): 0.437 -0.468 2.432 0.546 0.455 -0.218 RESID 17 (F): -3.322 -0.068 3.082 1.907 0.365 -0.627 RESID 18 (F): 3.822 -0.038 1.730 -0.804 0.269 -0.595 RESID 19 (V): 3.005 -0.190 1.567 -0.060 -0.110 1.059 RESID 20 (Q): -1.441 -0.015 1.437 -0.170 0.627 -0.449 RESID 21 (T): 0.667 0.115 1.163 0.764 0.072 -0.334 RESID 22 (C): 1.067 -0.135 2.882 -0.032 -0.450 0.666 RESID 23 (R): 1.030 -0.077 1.495 0.210 -0.304 0.464 RESID 24 (E): 0.770 0.068 2.150 -0.102 -0.191 -0.571 RESID 25 (E): -0.506 0.064 1.761 -0.234 0.012 0.231 RESID 26 (H): 1.426 -0.108 1.095 1.930 1.157 0.485 RESID 27 (K): -2.374 -0.187 0.645 0.784 0.552 -0.189 RESID 28 (K): -3.414 -0.145 0.535 -0.225 0.311 -0.274 RESID 29 (K): -1.491 -0.081 -0.157 -1.105 0.480 -0.370 RESID 30 (H): -0.763 0.062 ----- -1.167 -0.751 0.030 RESID 31 (P): ----- -0.095 0.700 0.273 -0.349 ----- RESID 32 (D): -2.087 0.060 1.481 -1.320 0.175 -0.189 RESID 33 (A): -1.080 -0.026 2.494 0.456 1.170 0.281 RESID 34 (S): -0.648 -0.112 0.682 0.517 -0.643 0.234 RESID 35 (V): 0.865 -0.243 0.699 -0.160 0.729 0.190 RESID 36 (N): 2.875 -0.002 1.083 -0.656 -0.426 0.266 RESID 37 (F): -1.148 -0.119 1.676 0.599 -0.194 -0.082 RESID 38 (S): 1.611 0.082 1.264 0.580 0.170 0.107 RESID 39 (E): -0.134 -0.055 1.096 -0.363 0.402 -0.392 RESID 40 (F): 0.915 -0.190 0.935 0.511 0.588 -0.329 RESID 41 (S): 0.154 -0.180 1.093 0.132 0.061 0.153 RESID 42 (K): -0.109 0.168 1.700 -0.096 -0.074 0.033 RESID 43 (K): 0.485 -0.273 2.027 0.130 -0.070 -0.175 RESID 44 (C): -1.295 -0.186 0.874 0.826 0.279 -0.050 RESID 45 (S): 0.298 -0.062 2.286 -0.138 -0.243 0.454 RESID 46 (E): -0.916 0.207 1.528 -0.393 0.136 -0.367 RESID 47 (R): -2.046 0.109 1.173 -0.506 0.104 0.073 RESID 48 (W): 0.005 0.742 1.410 -0.303 2.024 0.208 RESID 49 (K): -2.086 0.339 0.936 -0.465 0.586 -0.827 RESID 50 (T): -3.804 0.136 1.539 -0.046 0.799 -0.012 RESID 51 (M): 2.225 -0.054 1.907 0.273 1.938 -0.140 RESID 52 (S): 3.802 -0.096 0.427 -0.919 1.377 0.830 RESID 53 (A): -2.958 -0.063 3.034 0.064 -0.520 0.081 RESID 54 (K): -1.661 0.022 2.056 0.027 0.695 -0.147 RESID 55 (E): 2.157 -0.010 0.606 -0.381 1.093 -0.079 RESID 56 (K): -2.799 0.117 0.707 0.063 0.820 -0.259 RESID 57 (G): -0.302 ----- 0.757 1.160 ----- -0.612 RESID 58 (K): -4.702 -0.159 0.954 -0.094 -0.556 -0.035 RESID 59 (F): 2.301 0.014 1.826 -0.863 -0.235 -1.016 RESID 60 (E): -0.128 0.412 2.610 -0.407 -0.671 0.389 RESID 61 (D): 0.616 0.102 2.033 0.325 -0.808 0.371 RESID 62 (M): 2.410 -0.358 1.484 0.489 -0.846 -0.303 RESID 63 (A): 0.594 1.653 3.082 0.909 0.115 0.001 RESID 64 (K): 4.206 0.133 2.480 1.037 0.320 0.211 RESID 65 (A): -0.633 0.271 2.535 -0.465 -0.282 -0.433 RESID 66 (D): 2.251 0.425 0.594 0.293 1.612 0.725 RESID 67 (K): -0.536 0.011 0.324 0.245 0.257 0.287 RESID 68 (A): 0.127 -0.142 1.898 0.200 -0.650 -0.278 RESID 69 (R): 0.616 0.077 1.158 -0.114 -2.746 0.379 RESID 70 (Y): 0.695 -0.151 0.399 0.464 0.886 -0.197 RESID 71 (E): -1.540 -0.153 1.163 -0.198 -0.053 0.562 RESID 72 (R): 0.813 -0.053 1.918 1.360 0.120 -0.173 RESID 73 (E): -1.382 -0.163 1.360 0.514 -2.022 0.118 RESID 74 (M): -0.519 0.375 1.370 -2.243 -1.150 0.149 RESID 75 (K): -0.017 0.057 1.658 0.677 0.603 -0.112 RESID 76 (T): -0.989 0.110 0.711 0.053 0.129 0.136 RESID 77 (Y): -0.431 0.030 1.512 0.164 -0.463 0.046 RESID 78 (I): -0.774 -0.099 ----- -0.197 1.330 -0.205 RESID 79 (P): ----- -0.251 ----- -1.041 -0.527 ----- RESID 80 (P): ----- 0.055 1.837 -0.109 -0.251 ----- RESID 81 (K): -0.647 -0.042 0.969 0.287 0.478 0.084 RESID 82 (G): -1.110 ----- 0.232 0.029 ----- -0.338 DATA CS_STAT_INFO N RMS: 2.059 ppm Count: 76 Average Difference: 0.031 +/- 2.073 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 85 Average Difference: 0.004 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 1.561 ppm Count: 76 Average Difference: -1.363 +/- 0.765 ppm DATA CS_STAT_INFO CA RMS: 0.717 ppm Count: 81 Average Difference: -0.012 +/- 0.721 ppm DATA CS_STAT_INFO CB RMS: 0.831 ppm Count: 77 Average Difference: -0.104 +/- 0.830 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 76 Average Difference: -0.035 +/- 0.424 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.832 119.832 121.761 -1.929 RESID 2 (K): HA 4.291 4.291 4.721 -0.430 RESID 2 (K): C 178.301 178.301 175.840 2.461 RESID 2 (K): CA 57.039 57.039 55.949 1.090 RESID 2 (K): CB 32.936 32.936 33.173 -0.237 RESID 2 (K): H 8.346 8.346 8.466 -0.120 RESID 3 (G): N 110.425 110.425 112.464 -2.039 RESID 3 (G): C 174.723 174.723 173.379 1.344 RESID 3 (G): CA 44.945 44.945 45.824 -0.879 RESID 3 (G): H 8.651 8.651 8.727 -0.076 RESID 4 (D): N 121.097 121.097 121.806 -0.709 RESID 4 (D): HA 4.881 4.881 5.083 -0.202 RESID 4 (D): CA 52.310 52.310 52.323 -0.013 RESID 4 (D): CB 41.108 41.108 42.777 -1.669 RESID 4 (D): H 8.144 8.144 8.215 -0.071 RESID 5 (P): HA 4.457 4.457 4.667 -0.210 RESID 5 (P): C 178.183 178.183 176.525 1.658 RESID 5 (P): CA 63.501 63.501 62.983 0.518 RESID 5 (P): CB 32.172 32.172 31.896 0.276 RESID 6 (K): N 119.845 119.845 118.805 1.040 RESID 6 (K): HA 4.280 4.280 4.469 -0.189 RESID 6 (K): C 177.086 177.086 175.971 1.115 RESID 6 (K): CA 55.802 55.802 55.932 -0.131 RESID 6 (K): CB 32.733 32.733 32.929 -0.196 RESID 6 (K): H 8.351 8.351 8.916 -0.565 RESID 7 (K): N 123.314 123.314 119.816 3.498 RESID 7 (K): HA 3.857 3.857 4.526 -0.669 RESID 7 (K): CA 54.542 54.542 53.406 1.136 RESID 7 (K): CB 32.960 32.960 32.424 0.536 RESID 7 (K): H 7.906 7.906 7.441 0.465 RESID 8 (P): HA 4.237 4.237 4.542 -0.305 RESID 8 (P): C 177.256 177.256 177.347 -0.091 RESID 8 (P): CA 62.899 62.899 62.762 0.137 RESID 8 (P): CB 31.806 31.806 32.539 -0.734 RESID 9 (R): N 124.175 124.175 120.871 3.304 RESID 9 (R): HA 4.127 4.127 4.326 -0.199 RESID 9 (R): C 178.935 178.935 176.474 2.461 RESID 9 (R): CA 56.593 56.593 56.779 -0.186 RESID 9 (R): CB 30.292 30.292 31.027 -0.735 RESID 9 (R): H 8.914 8.914 8.716 0.198 RESID 10 (G): N 110.777 110.777 107.914 2.863 RESID 10 (G): C 174.366 174.366 172.896 1.470 RESID 10 (G): CA 45.288 45.288 44.895 0.393 RESID 10 (G): H 8.621 8.621 7.928 0.693 RESID 11 (K): N 119.463 119.463 119.755 -0.292 RESID 11 (K): HA 4.083 4.083 4.436 -0.353 RESID 11 (K): C 177.975 177.975 177.663 0.312 RESID 11 (K): CA 56.427 56.427 56.429 -0.002 RESID 11 (K): CB 32.051 32.051 33.272 -1.220 RESID 11 (K): H 7.628 7.628 8.273 -0.645 RESID 12 (M): N 124.112 124.112 117.569 6.543 RESID 12 (M): HA 4.389 4.389 4.195 0.194 RESID 12 (M): C 176.746 176.746 175.850 0.896 RESID 12 (M): CA 54.936 54.936 56.760 -1.824 RESID 12 (M): CB 35.098 35.098 32.165 2.933 RESID 12 (M): H 8.969 8.969 7.802 1.167 RESID 13 (S): N 118.524 118.524 114.215 4.309 RESID 13 (S): HA 4.616 4.616 4.923 -0.307 RESID 13 (S): C 175.799 175.799 175.684 0.115 RESID 13 (S): CA 57.056 57.056 57.205 -0.149 RESID 13 (S): CB 65.745 65.745 65.350 0.395 RESID 13 (S): H 8.150 8.150 8.179 -0.029 RESID 14 (S): N 115.999 115.999 118.374 -2.375 RESID 14 (S): HA 4.386 4.386 4.267 0.119 RESID 14 (S): C 177.317 177.317 175.763 1.554 RESID 14 (S): CA 61.412 61.412 61.546 -0.134 RESID 14 (S): CB 62.444 62.444 63.423 -0.979 RESID 14 (S): H 9.294 9.294 9.095 0.199 RESID 15 (Y): N 121.512 121.512 121.478 0.034 RESID 15 (Y): HA 2.886 2.886 2.997 -0.111 RESID 15 (Y): C 177.310 177.310 177.153 0.157 RESID 15 (Y): CA 60.365 60.365 59.846 0.519 RESID 15 (Y): CB 38.088 38.088 37.274 0.814 RESID 15 (Y): H 7.913 7.913 8.215 -0.302 RESID 16 (A): N 121.554 121.554 121.547 0.007 RESID 16 (A): HA 3.602 3.602 4.037 -0.435 RESID 16 (A): C 182.068 182.068 179.868 2.200 RESID 16 (A): CA 55.388 55.388 54.690 0.698 RESID 16 (A): CB 18.171 18.171 17.760 0.411 RESID 16 (A): H 7.879 7.879 7.729 0.150 RESID 17 (F): N 116.486 116.486 119.039 -2.553 RESID 17 (F): HA 4.147 4.147 4.207 -0.060 RESID 17 (F): C 180.287 180.287 177.381 2.906 RESID 17 (F): CA 63.688 63.688 62.208 1.480 RESID 17 (F): CB 39.751 39.751 38.892 0.859 RESID 17 (F): H 8.219 8.219 8.199 0.020 RESID 18 (F): N 124.588 124.588 121.164 3.424 RESID 18 (F): HA 3.728 3.728 4.117 -0.389 RESID 18 (F): C 178.450 178.450 177.187 1.263 RESID 18 (F): CA 60.944 60.944 62.034 -1.090 RESID 18 (F): CB 38.501 38.501 38.626 -0.125 RESID 18 (F): H 8.079 8.079 8.331 -0.252 RESID 19 (V): N 122.571 122.571 119.851 2.720 RESID 19 (V): HA 2.999 2.999 3.683 -0.684 RESID 19 (V): C 179.235 179.235 177.633 1.602 RESID 19 (V): CA 67.155 67.155 67.048 0.107 RESID 19 (V): CB 31.265 31.265 31.570 -0.305 RESID 19 (V): H 8.536 8.536 7.669 0.867 RESID 20 (Q): N 118.387 118.387 120.149 -1.762 RESID 20 (Q): HA 3.864 3.864 3.759 0.105 RESID 20 (Q): C 179.608 179.608 178.186 1.422 RESID 20 (Q): CA 59.599 59.599 59.752 -0.152 RESID 20 (Q): CB 28.988 28.988 28.428 0.560 RESID 20 (Q): H 8.130 8.130 8.590 -0.460 RESID 21 (T): N 116.315 116.315 114.802 1.513 RESID 21 (T): HA 4.132 4.132 4.102 0.030 RESID 21 (T): C 178.154 178.154 176.961 1.193 RESID 21 (T): CA 67.176 67.176 66.079 1.097 RESID 21 (T): CB 68.901 68.901 68.906 -0.005 RESID 21 (T): H 8.150 8.150 8.254 -0.104 RESID 22 (C): N 120.604 120.604 120.208 0.396 RESID 22 (C): HA 4.118 4.118 4.318 -0.200 RESID 22 (C): C 179.499 179.499 176.617 2.882 RESID 22 (C): CA 63.859 63.859 63.520 0.339 RESID 22 (C): CB 27.007 27.007 27.735 -0.729 RESID 22 (C): H 8.361 8.361 7.788 0.573 RESID 23 (R): N 122.556 122.556 120.883 1.673 RESID 23 (R): HA 3.756 3.756 3.744 0.012 RESID 23 (R): C 179.433 179.433 177.627 1.806 RESID 23 (R): CA 59.667 59.667 58.631 1.036 RESID 23 (R): CB 29.637 29.637 28.916 0.721 RESID 23 (R): H 8.883 8.883 8.623 0.260 RESID 24 (E): N 120.155 120.155 120.101 0.054 RESID 24 (E): HA 4.041 4.041 4.059 -0.018 RESID 24 (E): C 180.566 180.566 178.295 2.271 RESID 24 (E): CA 59.396 59.396 59.370 0.027 RESID 24 (E): CB 29.272 29.272 29.619 -0.347 RESID 24 (E): H 8.160 8.160 8.049 0.111 RESID 25 (E): N 119.304 119.304 119.992 -0.688 RESID 25 (E): HA 4.058 4.058 3.972 0.086 RESID 25 (E): C 180.029 180.029 178.478 1.551 RESID 25 (E): CA 59.291 59.291 59.593 -0.302 RESID 25 (E): CB 29.647 29.647 29.648 -0.001 RESID 25 (E): H 8.262 8.262 8.274 -0.012 RESID 26 (H): N 119.771 119.771 117.896 1.875 RESID 26 (H): HA 4.228 4.228 4.410 -0.182 RESID 26 (H): C 178.349 178.349 176.812 1.537 RESID 26 (H): CA 60.870 60.870 58.984 1.886 RESID 26 (H): CB 31.110 31.110 30.048 1.062 RESID 26 (H): H 8.234 8.234 7.774 0.460 RESID 27 (K): N 117.630 117.630 116.820 0.810 RESID 27 (K): HA 3.978 3.978 4.481 -0.503 RESID 27 (K): C 179.155 179.155 178.259 0.896 RESID 27 (K): CA 58.453 58.453 58.070 0.383 RESID 27 (K): CB 32.390 32.390 33.216 -0.826 RESID 27 (K): H 7.984 7.984 7.435 0.549 RESID 28 (K): N 116.168 116.168 120.886 -4.718 RESID 28 (K): HA 3.986 3.986 4.049 -0.063 RESID 28 (K): C 179.462 179.462 178.439 1.023 RESID 28 (K): CA 58.526 58.526 59.052 -0.526 RESID 28 (K): CB 32.611 32.611 32.548 0.063 RESID 28 (K): H 7.496 7.496 8.110 -0.614 RESID 29 (K): N 116.319 116.319 115.188 1.131 RESID 29 (K): HA 3.979 3.979 4.161 -0.182 RESID 29 (K): C 177.422 177.422 175.674 1.748 RESID 29 (K): CA 57.474 57.474 56.834 0.640 RESID 29 (K): CB 33.771 33.771 33.529 0.242 RESID 29 (K): H 7.439 7.439 7.816 -0.377 RESID 30 (H): N 115.706 115.706 117.005 -1.299 RESID 30 (H): HA 4.990 4.990 4.839 0.151 RESID 30 (H): CA 52.548 52.548 53.377 -0.828 RESID 30 (H): CB 29.144 29.144 30.814 -1.670 RESID 30 (H): H 8.030 8.030 7.264 0.766 RESID 31 (P): HA 4.501 4.501 4.546 -0.045 RESID 31 (P): C 178.605 178.605 177.500 1.105 RESID 31 (P): CA 64.856 64.856 64.660 0.196 RESID 31 (P): CB 31.878 31.878 32.163 -0.285 RESID 32 (D): N 115.547 115.547 117.300 -1.753 RESID 32 (D): HA 4.665 4.665 4.631 0.034 RESID 32 (D): C 176.840 176.840 174.986 1.854 RESID 32 (D): CA 53.745 53.745 54.610 -0.865 RESID 32 (D): CB 40.886 40.886 40.742 0.144 RESID 32 (D): H 8.520 8.520 8.505 0.015 RESID 33 (A): N 122.453 122.453 124.550 -2.097 RESID 33 (A): HA 4.431 4.431 4.349 0.082 RESID 33 (A): C 178.778 178.778 176.919 1.859 RESID 33 (A): CA 52.119 52.119 51.761 0.358 RESID 33 (A): CB 20.290 20.290 18.227 2.063 RESID 33 (A): H 7.494 7.494 7.381 0.113 RESID 34 (S): N 117.373 117.373 119.471 -2.098 RESID 34 (S): HA 4.507 4.507 4.493 0.014 RESID 34 (S): C 175.445 175.445 174.342 1.103 RESID 34 (S): CA 57.848 57.848 58.369 -0.521 RESID 34 (S): CB 63.625 63.625 63.338 0.287 RESID 34 (S): H 8.567 8.567 8.095 0.472 RESID 35 (V): N 122.324 122.324 120.988 1.336 RESID 35 (V): HA 3.983 3.983 4.224 -0.241 RESID 35 (V): C 176.077 176.077 175.088 0.989 RESID 35 (V): CA 61.354 61.354 61.742 -0.388 RESID 35 (V): CB 33.404 33.404 32.570 0.834 RESID 35 (V): H 8.319 8.319 8.054 0.265 RESID 36 (N): N 124.887 124.887 122.326 2.561 RESID 36 (N): HA 4.779 4.779 4.898 -0.119 RESID 36 (N): C 176.712 176.712 175.867 0.845 RESID 36 (N): CA 52.464 52.464 52.614 -0.150 RESID 36 (N): CB 38.618 38.618 40.251 -1.633 RESID 36 (N): H 8.656 8.656 8.403 0.253 RESID 37 (F): N 126.002 126.002 124.484 1.518 RESID 37 (F): HA 4.036 4.036 4.020 0.016 RESID 37 (F): C 178.625 178.625 177.648 0.977 RESID 37 (F): CA 62.154 62.154 62.822 -0.668 RESID 37 (F): CB 38.985 38.985 38.510 0.475 RESID 37 (F): H 9.000 9.000 9.159 -0.159 RESID 38 (S): N 116.083 116.083 114.885 1.198 RESID 38 (S): HA 4.109 4.109 4.210 -0.101 RESID 38 (S): C 178.043 178.043 176.474 1.569 RESID 38 (S): CA 62.113 62.113 61.270 0.843 RESID 38 (S): CB 62.362 62.362 62.694 -0.332 RESID 38 (S): H 8.645 8.645 8.505 0.140 RESID 39 (E): N 121.496 121.496 121.363 0.133 RESID 39 (E): HA 4.062 4.062 4.132 -0.070 RESID 39 (E): C 179.743 179.743 178.840 0.903 RESID 39 (E): CA 58.726 58.726 58.992 -0.266 RESID 39 (E): CB 29.887 29.887 29.289 0.598 RESID 39 (E): H 7.795 7.795 8.375 -0.580 RESID 40 (F): N 121.185 121.185 120.118 1.067 RESID 40 (F): HA 4.036 4.036 4.214 -0.178 RESID 40 (F): C 178.959 178.959 178.091 0.868 RESID 40 (F): CA 61.762 61.762 61.373 0.389 RESID 40 (F): CB 39.928 39.928 39.810 0.118 RESID 40 (F): H 8.578 8.578 8.857 -0.279 RESID 41 (S): N 114.325 114.325 115.444 -1.119 RESID 41 (S): HA 3.755 3.755 4.121 -0.366 RESID 41 (S): C 177.666 177.666 176.938 0.728 RESID 41 (S): CA 61.842 61.842 62.154 -0.312 RESID 41 (S): CB 62.531 62.531 62.775 -0.244 RESID 41 (S): H 8.559 8.559 8.852 -0.293 RESID 42 (K): N 121.621 121.621 123.536 -1.915 RESID 42 (K): HA 4.067 4.067 4.089 -0.022 RESID 42 (K): C 180.095 180.095 178.689 1.406 RESID 42 (K): CA 59.495 59.495 59.630 -0.135 RESID 42 (K): CB 32.382 32.382 32.554 -0.172 RESID 42 (K): H 7.471 7.471 7.593 -0.122 RESID 43 (K): N 119.163 119.163 117.268 1.895 RESID 43 (K): HA 4.075 4.075 4.146 -0.071 RESID 43 (K): C 181.348 181.348 179.239 2.109 RESID 43 (K): CA 59.098 59.098 59.033 0.064 RESID 43 (K): CB 31.702 31.702 31.844 -0.142 RESID 43 (K): H 7.788 7.788 7.516 0.272 RESID 44 (C): N 117.281 117.281 119.035 -1.754 RESID 44 (C): HA 4.110 4.110 4.392 -0.282 RESID 44 (C): C 177.925 177.925 177.190 0.735 RESID 44 (C): CA 64.320 64.320 63.646 0.674 RESID 44 (C): CB 26.927 26.927 27.833 -0.906 RESID 44 (C): H 8.071 8.071 7.931 0.140 RESID 45 (S): N 117.053 117.053 117.527 -0.474 RESID 45 (S): HA 4.268 4.268 4.328 -0.060 RESID 45 (S): C 178.326 178.326 176.895 1.431 RESID 45 (S): CA 62.152 62.152 62.569 -0.417 RESID 45 (S): CB 62.795 62.795 62.544 0.251 RESID 45 (S): H 8.387 8.387 8.818 -0.431 RESID 46 (E): N 120.506 120.506 121.991 -1.485 RESID 46 (E): HA 4.079 4.079 3.986 0.093 RESID 46 (E): C 180.437 180.437 178.849 1.588 RESID 46 (E): CA 59.298 59.298 59.213 0.085 RESID 46 (E): CB 29.561 29.561 29.320 0.241 RESID 46 (E): H 7.988 7.988 7.955 0.033 RESID 47 (R): N 119.074 119.074 120.979 -1.905 RESID 47 (R): HA 4.162 4.162 4.095 0.067 RESID 47 (R): C 179.987 179.987 178.651 1.336 RESID 47 (R): CA 58.640 58.640 59.179 -0.539 RESID 47 (R): CB 30.582 30.582 30.493 0.089 RESID 47 (R): H 7.954 7.954 7.462 0.492 RESID 48 (W): N 120.896 120.896 121.162 -0.266 RESID 48 (W): HA 4.356 4.356 3.998 0.358 RESID 48 (W): C 179.340 179.340 178.359 0.981 RESID 48 (W): CA 59.689 59.689 60.105 -0.416 RESID 48 (W): CB 30.744 30.744 28.974 1.770 RESID 48 (W): H 8.721 8.721 8.653 0.068 RESID 49 (K): N 114.334 114.334 115.903 -1.569 RESID 49 (K): HA 4.031 4.031 3.989 0.042 RESID 49 (K): C 179.267 179.267 178.232 1.035 RESID 49 (K): CA 58.932 58.932 59.493 -0.561 RESID 49 (K): CB 32.960 32.960 32.242 0.717 RESID 49 (K): H 7.684 7.684 8.255 -0.571 RESID 50 (T): N 106.338 106.338 109.333 -2.995 RESID 50 (T): HA 4.387 4.387 4.269 0.118 RESID 50 (T): C 176.014 176.014 174.424 1.590 RESID 50 (T): CA 61.360 61.360 61.735 -0.375 RESID 50 (T): CB 69.777 69.777 68.981 0.796 RESID 50 (T): H 7.414 7.414 7.453 -0.039 RESID 51 (M): N 123.497 123.497 121.295 2.202 RESID 51 (M): HA 4.208 4.208 4.163 0.045 RESID 51 (M): C 177.029 177.029 175.054 1.975 RESID 51 (M): CA 56.413 56.413 56.231 0.182 RESID 51 (M): CB 35.103 35.103 33.660 1.442 RESID 51 (M): H 7.133 7.133 7.225 -0.092 RESID 52 (S): N 119.527 119.527 117.305 2.222 RESID 52 (S): HA 4.354 4.354 4.474 -0.120 RESID 52 (S): C 175.791 175.791 175.284 0.507 RESID 52 (S): CA 57.199 57.199 57.592 -0.393 RESID 52 (S): CB 65.433 65.433 64.334 1.099 RESID 52 (S): H 9.002 9.002 8.304 0.698 RESID 53 (A): N 123.016 123.016 124.944 -1.928 RESID 53 (A): HA 3.919 3.919 3.935 -0.016 RESID 53 (A): C 182.403 182.403 179.361 3.042 RESID 53 (A): CA 55.462 55.462 55.312 0.150 RESID 53 (A): CB 17.818 17.818 18.142 -0.324 RESID 53 (A): H 8.862 8.862 8.637 0.225 RESID 54 (K): N 117.698 117.698 118.956 -1.258 RESID 54 (K): HA 4.057 4.057 3.975 0.082 RESID 54 (K): C 180.752 180.752 178.577 2.175 RESID 54 (K): CA 59.106 59.106 59.631 -0.525 RESID 54 (K): CB 32.398 32.398 32.025 0.373 RESID 54 (K): H 8.254 8.254 8.393 -0.139 RESID 55 (E): N 120.039 120.039 118.134 1.905 RESID 55 (E): HA 4.071 4.071 4.141 -0.070 RESID 55 (E): C 179.888 179.888 179.192 0.696 RESID 55 (E): CA 59.121 59.121 59.627 -0.506 RESID 55 (E): CB 30.230 30.230 29.031 1.199 RESID 55 (E): H 7.652 7.652 8.165 -0.513 RESID 56 (K): N 116.710 116.710 119.895 -3.185 RESID 56 (K): HA 4.098 4.098 3.805 0.293 RESID 56 (K): C 180.132 180.132 179.003 1.129 RESID 56 (K): CA 59.502 59.502 59.074 0.428 RESID 56 (K): CB 32.855 32.855 32.117 0.738 RESID 56 (K): H 8.115 8.115 7.541 0.574 RESID 57 (G): N 106.706 106.706 107.709 -1.003 RESID 57 (G): C 176.353 176.353 175.878 0.475 RESID 57 (G): CA 47.874 47.874 46.925 0.949 RESID 57 (G): H 7.855 7.855 8.660 -0.805 RESID 58 (K): N 119.114 119.114 123.485 -4.371 RESID 58 (K): HA 4.067 4.067 3.986 0.081 RESID 58 (K): C 179.696 179.696 178.800 0.896 RESID 58 (K): CA 58.964 58.964 58.629 0.335 RESID 58 (K): CB 31.733 31.733 32.083 -0.350 RESID 58 (K): H 7.865 7.865 7.778 0.087 RESID 59 (F): N 119.468 119.468 116.931 2.537 RESID 59 (F): HA 4.457 4.457 4.518 -0.061 RESID 59 (F): C 179.638 179.638 177.888 1.750 RESID 59 (F): CA 60.845 60.845 61.475 -0.630 RESID 59 (F): CB 38.788 38.788 39.237 -0.450 RESID 59 (F): H 7.284 7.284 7.960 -0.676 RESID 60 (E): N 121.775 121.775 121.319 0.456 RESID 60 (E): HA 4.442 4.442 3.969 0.473 RESID 60 (E): C 181.322 181.322 178.174 3.148 RESID 60 (E): CA 59.269 59.269 59.569 -0.300 RESID 60 (E): CB 28.860 28.860 29.511 -0.651 RESID 60 (E): H 8.405 8.405 8.264 0.141 RESID 61 (D): N 120.932 120.932 120.347 0.585 RESID 61 (D): HA 4.446 4.446 4.401 0.045 RESID 61 (D): C 180.889 180.889 178.623 2.266 RESID 61 (D): CA 57.675 57.675 57.110 0.565 RESID 61 (D): CB 39.619 39.619 40.829 -1.210 RESID 61 (D): H 8.607 8.607 8.420 0.187 RESID 62 (M): N 120.526 120.526 118.394 2.132 RESID 62 (M): HA 3.786 3.786 4.233 -0.447 RESID 62 (M): C 179.675 179.675 177.979 1.696 RESID 62 (M): CA 59.350 59.350 58.613 0.737 RESID 62 (M): CB 31.752 31.752 32.651 -0.899 RESID 62 (M): H 7.380 7.380 7.469 -0.089 RESID 63 (A): N 122.909 122.909 122.910 -0.001 RESID 63 (A): HA 4.384 4.384 2.235 2.149 RESID 63 (A): C 181.806 181.806 178.621 3.185 RESID 63 (A): CA 55.498 55.498 54.808 0.690 RESID 63 (A): CB 18.506 18.506 17.503 1.003 RESID 63 (A): H 7.993 7.993 7.956 0.037 RESID 64 (K): N 121.944 121.944 117.433 4.511 RESID 64 (K): HA 4.131 4.131 3.988 0.143 RESID 64 (K): C 180.987 180.987 178.510 2.477 RESID 64 (K): CA 60.097 60.097 58.904 1.193 RESID 64 (K): CB 32.576 32.576 32.193 0.383 RESID 64 (K): H 8.577 8.577 8.261 0.316 RESID 65 (A): N 122.617 122.617 122.929 -0.312 RESID 65 (A): HA 4.297 4.297 4.037 0.260 RESID 65 (A): C 181.878 181.878 179.108 2.770 RESID 65 (A): CA 54.788 54.788 55.034 -0.246 RESID 65 (A): CB 17.725 17.725 18.607 -0.882 RESID 65 (A): H 7.917 7.917 7.415 0.502 RESID 66 (D): N 120.199 120.199 118.216 1.983 RESID 66 (D): HA 4.937 4.937 4.538 0.399 RESID 66 (D): C 178.903 178.903 178.402 0.501 RESID 66 (D): CA 57.464 57.464 57.011 0.453 RESID 66 (D): CB 42.815 42.815 41.298 1.517 RESID 66 (D): H 8.361 8.361 8.158 0.203 RESID 67 (K): N 120.267 120.267 120.905 -0.638 RESID 67 (K): HA 4.066 4.066 4.034 0.032 RESID 67 (K): C 178.960 178.960 178.509 0.451 RESID 67 (K): CA 59.765 59.765 59.544 0.221 RESID 67 (K): CB 32.476 32.476 32.288 0.188 RESID 67 (K): H 8.212 8.212 8.197 0.015 RESID 68 (A): N 120.487 120.487 119.655 0.832 RESID 68 (A): HA 4.306 4.306 4.566 -0.260 RESID 68 (A): C 181.468 181.468 179.877 1.591 RESID 68 (A): CA 54.828 54.828 54.370 0.458 RESID 68 (A): CB 17.809 17.809 18.381 -0.572 RESID 68 (A): H 7.467 7.467 7.620 -0.153 RESID 69 (R): N 120.652 120.652 120.487 0.165 RESID 69 (R): HA 4.078 4.078 4.066 0.012 RESID 69 (R): C 179.224 179.224 178.026 1.198 RESID 69 (R): CA 59.241 59.241 58.336 0.905 RESID 69 (R): CB 27.453 27.453 29.698 -2.245 RESID 69 (R): H 7.961 7.961 7.664 0.297 RESID 70 (Y): N 121.581 121.581 120.361 1.220 RESID 70 (Y): HA 3.992 3.992 4.062 -0.070 RESID 70 (Y): C 177.820 177.820 177.717 0.103 RESID 70 (Y): CA 62.371 62.371 62.101 0.270 RESID 70 (Y): CB 39.347 39.347 38.499 0.848 RESID 70 (Y): H 8.593 8.593 8.627 -0.034 RESID 71 (E): N 116.694 116.694 118.140 -1.446 RESID 71 (E): HA 3.779 3.779 3.971 -0.192 RESID 71 (E): C 180.547 180.547 179.356 1.191 RESID 71 (E): CA 59.386 59.386 59.732 -0.346 RESID 71 (E): CB 29.274 29.274 29.442 -0.168 RESID 71 (E): H 8.430 8.430 7.876 0.554 RESID 72 (R): N 119.041 119.041 118.462 0.579 RESID 72 (R): HA 4.105 4.105 4.081 0.024 RESID 72 (R): C 180.676 180.676 178.992 1.684 RESID 72 (R): CA 59.398 59.398 58.989 0.409 RESID 72 (R): CB 30.058 30.058 30.398 -0.341 RESID 72 (R): H 8.007 8.007 8.152 -0.145 RESID 73 (E): N 119.530 119.530 119.291 0.239 RESID 73 (E): HA 4.020 4.020 4.253 -0.233 RESID 73 (E): C 180.892 180.892 178.464 2.428 RESID 73 (E): CA 59.356 59.356 57.994 1.362 RESID 73 (E): CB 27.460 27.460 29.166 -1.706 RESID 73 (E): H 8.483 8.483 8.121 0.362 RESID 74 (M): N 117.100 117.100 117.957 -0.857 RESID 74 (M): HA 4.447 4.447 4.115 0.332 RESID 74 (M): C 179.791 179.791 178.382 1.409 RESID 74 (M): CA 55.882 55.882 58.191 -2.309 RESID 74 (M): CB 30.671 30.671 32.143 -1.472 RESID 74 (M): H 8.449 8.449 7.697 0.752 RESID 75 (K): N 118.484 118.484 117.819 0.665 RESID 75 (K): HA 4.182 4.182 4.234 -0.052 RESID 75 (K): C 179.046 179.046 177.922 1.124 RESID 75 (K): CA 58.633 58.633 57.999 0.634 RESID 75 (K): CB 32.531 32.531 31.804 0.727 RESID 75 (K): H 7.511 7.511 7.795 -0.284 RESID 76 (T): N 106.656 106.656 110.160 -3.504 RESID 76 (T): HA 4.391 4.391 4.381 0.010 RESID 76 (T): C 175.182 175.182 173.802 1.380 RESID 76 (T): CA 61.352 61.352 61.331 0.021 RESID 76 (T): CB 69.207 69.207 69.434 -0.227 RESID 76 (T): H 7.337 7.337 7.544 -0.207 RESID 77 (Y): N 123.458 123.458 123.411 0.047 RESID 77 (Y): HA 4.532 4.532 4.616 -0.084 RESID 77 (Y): C 175.532 175.532 173.616 1.916 RESID 77 (Y): CA 58.388 58.388 58.225 0.163 RESID 77 (Y): CB 39.105 39.105 40.024 -0.919 RESID 77 (Y): H 7.495 7.495 7.406 0.089 RESID 78 (I): N 128.921 128.921 128.997 -0.076 RESID 78 (I): HA 4.289 4.289 4.352 -0.063 RESID 78 (I): CA 57.281 57.281 57.168 0.113 RESID 78 (I): CB 39.063 39.063 38.240 0.823 RESID 78 (I): H 7.782 7.782 7.939 -0.157 RESID 79 (P): HA 4.417 4.417 4.276 0.141 RESID 79 (P): CA 61.034 61.034 61.770 -0.736 RESID 79 (P): CB 30.895 30.895 31.428 -0.533 RESID 80 (P): HA 4.408 4.408 4.247 0.161 RESID 80 (P): C 178.001 178.001 176.614 1.387 RESID 80 (P): CA 62.759 62.759 63.335 -0.576 RESID 80 (P): CB 32.112 32.112 31.981 0.131 RESID 81 (K): N 121.427 121.427 120.517 0.910 RESID 81 (K): HA 4.276 4.276 4.272 0.004 RESID 81 (K): C 178.331 178.331 175.528 2.803 RESID 81 (K): CA 56.655 56.655 56.516 0.139 RESID 81 (K): CB 33.123 33.123 31.525 1.598 RESID 81 (K): H 8.396 8.396 8.663 -0.267 RESID 82 (G): N 110.760 110.760 109.180 1.580 RESID 82 (G): C 174.296 174.296 173.937 0.359 RESID 82 (G): CA 45.326 45.326 44.861 0.465 RESID 82 (G): H 8.455 8.455 8.141 0.314 N HA C CA CB H RESID 3 (G): -2.039 ----- 1.344 -0.879 ----- -0.076 RESID 4 (D): -0.709 -0.202 ----- -0.013 -1.669 -0.071 RESID 5 (P): ----- -0.210 1.658 0.518 0.276 ----- RESID 6 (K): 1.040 -0.189 1.115 -0.131 -0.196 -0.565 RESID 7 (K): 3.498 -0.669 ----- 1.136 0.536 0.465 RESID 8 (P): ----- -0.305 -0.091 0.137 -0.734 ----- RESID 9 (R): 3.304 -0.199 2.461 -0.186 -0.735 0.198 RESID 10 (G): 2.863 ----- 1.470 0.393 ----- 0.693 RESID 11 (K): -0.292 -0.353 0.312 -0.002 -1.220 -0.645 RESID 12 (M): 6.543 0.194 0.896 -1.824 2.933 1.167 RESID 13 (S): 4.309 -0.307 0.115 -0.149 0.395 -0.029 RESID 14 (S): -2.375 0.119 1.554 -0.134 -0.979 0.199 RESID 15 (Y): 0.034 -0.111 0.157 0.519 0.814 -0.302 RESID 16 (A): 0.007 -0.435 2.200 0.698 0.411 0.150 RESID 17 (F): -2.553 -0.060 2.906 1.480 0.859 0.020 RESID 18 (F): 3.424 -0.389 1.263 -1.090 -0.125 -0.252 RESID 19 (V): 2.720 -0.684 1.602 0.107 -0.305 0.867 RESID 20 (Q): -1.762 0.105 1.422 -0.152 0.560 -0.460 RESID 21 (T): 1.513 0.030 1.193 1.097 -0.005 -0.104 RESID 22 (C): 0.396 -0.200 2.882 0.339 -0.729 0.573 RESID 23 (R): 1.673 0.012 1.806 1.036 0.721 0.260 RESID 24 (E): 0.054 -0.018 2.271 0.027 -0.347 0.111 RESID 25 (E): -0.688 0.086 1.551 -0.302 -0.001 -0.012 RESID 26 (H): 1.875 -0.182 1.537 1.886 1.062 0.460 RESID 27 (K): 0.810 -0.503 0.896 0.383 -0.826 0.549 RESID 28 (K): -4.718 -0.063 1.023 -0.526 0.063 -0.614 RESID 29 (K): 1.131 -0.182 1.748 0.640 0.242 -0.377 RESID 30 (H): -1.299 0.151 ----- -0.828 -1.670 0.766 RESID 31 (P): ----- -0.045 1.105 0.196 -0.285 ----- RESID 32 (D): -1.753 0.034 1.854 -0.865 0.144 0.015 RESID 33 (A): -2.097 0.082 1.859 0.358 2.063 0.113 RESID 34 (S): -2.098 0.014 1.103 -0.521 0.287 0.472 RESID 35 (V): 1.336 -0.241 0.989 -0.388 0.834 0.265 RESID 36 (N): 2.561 -0.119 0.845 -0.150 -1.633 0.253 RESID 37 (F): 1.518 0.016 0.977 -0.668 0.475 -0.159 RESID 38 (S): 1.198 -0.101 1.569 0.843 -0.332 0.140 RESID 39 (E): 0.133 -0.070 0.903 -0.266 0.598 -0.580 RESID 40 (F): 1.067 -0.178 0.868 0.389 0.118 -0.279 RESID 41 (S): -1.119 -0.366 0.728 -0.312 -0.244 -0.293 RESID 42 (K): -1.915 -0.022 1.406 -0.135 -0.172 -0.122 RESID 43 (K): 1.895 -0.071 2.109 0.064 -0.142 0.272 RESID 44 (C): -1.754 -0.282 0.735 0.674 -0.906 0.140 RESID 45 (S): -0.474 -0.060 1.431 -0.417 0.251 -0.431 RESID 46 (E): -1.485 0.093 1.588 0.085 0.241 0.033 RESID 47 (R): -1.905 0.067 1.336 -0.539 0.089 0.492 RESID 48 (W): -0.266 0.358 0.981 -0.416 1.770 0.068 RESID 49 (K): -1.569 0.042 1.035 -0.561 0.717 -0.571 RESID 50 (T): -2.995 0.118 1.590 -0.375 0.796 -0.039 RESID 51 (M): 2.202 0.045 1.975 0.182 1.442 -0.092 RESID 52 (S): 2.222 -0.120 0.507 -0.393 1.099 0.698 RESID 53 (A): -1.928 -0.016 3.042 0.150 -0.324 0.225 RESID 54 (K): -1.258 0.082 2.175 -0.525 0.373 -0.139 RESID 55 (E): 1.905 -0.070 0.696 -0.506 1.199 -0.513 RESID 56 (K): -3.185 0.293 1.129 0.428 0.738 0.574 RESID 57 (G): -1.003 ----- 0.475 0.949 ----- -0.805 RESID 58 (K): -4.371 0.081 0.896 0.335 -0.350 0.087 RESID 59 (F): 2.537 -0.061 1.750 -0.630 -0.450 -0.676 RESID 60 (E): 0.456 0.473 3.148 -0.300 -0.651 0.141 RESID 61 (D): 0.585 0.045 2.266 0.565 -1.210 0.187 RESID 62 (M): 2.132 -0.447 1.696 0.737 -0.899 -0.089 RESID 63 (A): -0.001 2.149 3.185 0.690 1.003 0.037 RESID 64 (K): 4.511 0.143 2.477 1.193 0.383 0.316 RESID 65 (A): -0.312 0.260 2.770 -0.246 -0.882 0.502 RESID 66 (D): 1.983 0.399 0.501 0.453 1.517 0.203 RESID 67 (K): -0.638 0.032 0.451 0.221 0.188 0.015 RESID 68 (A): 0.832 -0.260 1.591 0.458 -0.572 -0.153 RESID 69 (R): 0.165 0.012 1.198 0.905 -2.245 0.297 RESID 70 (Y): 1.220 -0.070 0.103 0.270 0.848 -0.034 RESID 71 (E): -1.446 -0.192 1.191 -0.346 -0.168 0.554 RESID 72 (R): 0.579 0.024 1.684 0.409 -0.341 -0.145 RESID 73 (E): 0.239 -0.233 2.428 1.362 -1.706 0.362 RESID 74 (M): -0.857 0.332 1.409 -2.309 -1.472 0.752 RESID 75 (K): 0.665 -0.052 1.124 0.634 0.727 -0.284 RESID 76 (T): -3.504 0.010 1.380 0.021 -0.227 -0.207 RESID 77 (Y): 0.047 -0.084 1.916 0.163 -0.919 0.089 RESID 78 (I): -0.076 -0.063 ----- 0.113 0.823 -0.157 RESID 79 (P): ----- 0.141 ----- -0.736 -0.533 ----- RESID 80 (P): ----- 0.161 1.387 -0.576 0.131 ----- RESID 81 (K): 0.910 0.004 2.803 0.139 1.598 -0.267 RESID 82 (G): 1.580 ----- 0.359 0.465 ----- 0.314 DATA CS_STAT_INFO N RMS: 2.093 ppm Count: 76 Average Difference: -0.175 +/- 2.099 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 85 Average Difference: 0.027 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.640 ppm Count: 76 Average Difference: -1.454 +/- 0.764 ppm DATA CS_STAT_INFO CA RMS: 0.693 ppm Count: 81 Average Difference: -0.081 +/- 0.692 ppm DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 77 Average Difference: -0.037 +/- 0.933 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 76 Average Difference: -0.058 +/- 0.397 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.832 119.832 121.941 -2.109 RESID 2 (K): HA 4.291 4.291 4.557 -0.266 RESID 2 (K): C 178.301 178.301 176.297 2.004 RESID 2 (K): CA 57.039 57.039 56.216 0.823 RESID 2 (K): CB 32.936 32.936 33.575 -0.638 RESID 2 (K): H 8.346 8.346 8.380 -0.034 RESID 3 (G): N 110.425 110.425 111.536 -1.111 RESID 3 (G): C 174.723 174.723 173.821 0.902 RESID 3 (G): CA 44.945 44.945 44.866 0.079 RESID 3 (G): H 8.651 8.651 8.667 -0.016 RESID 4 (D): N 121.097 121.097 121.985 -0.888 RESID 4 (D): HA 4.881 4.881 4.886 -0.005 RESID 4 (D): CA 52.310 52.310 50.688 1.622 RESID 4 (D): CB 41.108 41.108 42.439 -1.331 RESID 4 (D): H 8.144 8.144 7.650 0.494 RESID 5 (P): HA 4.457 4.457 4.650 -0.193 RESID 5 (P): C 178.183 178.183 176.270 1.913 RESID 5 (P): CA 63.501 63.501 63.371 0.130 RESID 5 (P): CB 32.172 32.172 31.652 0.520 RESID 6 (K): N 119.845 119.845 117.910 1.935 RESID 6 (K): HA 4.280 4.280 4.441 -0.161 RESID 6 (K): C 177.086 177.086 176.146 0.940 RESID 6 (K): CA 55.802 55.802 54.990 0.812 RESID 6 (K): CB 32.733 32.733 33.235 -0.502 RESID 6 (K): H 8.351 8.351 7.991 0.360 RESID 7 (K): N 123.314 123.314 122.188 1.126 RESID 7 (K): HA 3.857 3.857 3.890 -0.033 RESID 7 (K): CA 54.542 54.542 54.360 0.182 RESID 7 (K): CB 32.960 32.960 31.927 1.033 RESID 7 (K): H 7.906 7.906 7.266 0.640 RESID 8 (P): HA 4.237 4.237 4.361 -0.124 RESID 8 (P): C 177.256 177.256 176.626 0.630 RESID 8 (P): CA 62.899 62.899 63.313 -0.414 RESID 8 (P): CB 31.806 31.806 32.104 -0.298 RESID 9 (R): N 124.175 124.175 121.648 2.527 RESID 9 (R): HA 4.127 4.127 4.516 -0.389 RESID 9 (R): C 178.935 178.935 176.257 2.678 RESID 9 (R): CA 56.593 56.593 55.542 1.051 RESID 9 (R): CB 30.292 30.292 30.594 -0.302 RESID 9 (R): H 8.914 8.914 8.823 0.091 RESID 10 (G): N 110.777 110.777 108.432 2.345 RESID 10 (G): C 174.366 174.366 175.163 -0.797 RESID 10 (G): CA 45.288 45.288 44.882 0.406 RESID 10 (G): H 8.621 8.621 8.282 0.339 RESID 11 (K): N 119.463 119.463 121.454 -1.991 RESID 11 (K): HA 4.083 4.083 3.817 0.266 RESID 11 (K): C 177.975 177.975 176.093 1.882 RESID 11 (K): CA 56.427 56.427 57.208 -0.781 RESID 11 (K): CB 32.051 32.051 29.380 2.671 RESID 11 (K): H 7.628 7.628 8.166 -0.538 RESID 12 (M): N 124.112 124.112 117.588 6.524 RESID 12 (M): HA 4.389 4.389 4.583 -0.194 RESID 12 (M): C 176.746 176.746 175.303 1.443 RESID 12 (M): CA 54.936 54.936 55.325 -0.389 RESID 12 (M): CB 35.098 35.098 33.931 1.167 RESID 12 (M): H 8.969 8.969 7.843 1.126 RESID 13 (S): N 118.524 118.524 115.572 2.952 RESID 13 (S): HA 4.616 4.616 4.710 -0.094 RESID 13 (S): C 175.799 175.799 175.613 0.186 RESID 13 (S): CA 57.056 57.056 57.904 -0.848 RESID 13 (S): CB 65.745 65.745 64.190 1.555 RESID 13 (S): H 8.150 8.150 8.401 -0.251 RESID 14 (S): N 115.999 115.999 118.715 -2.716 RESID 14 (S): HA 4.386 4.386 4.296 0.090 RESID 14 (S): C 177.317 177.317 176.647 0.670 RESID 14 (S): CA 61.412 61.412 61.670 -0.258 RESID 14 (S): CB 62.444 62.444 63.191 -0.747 RESID 14 (S): H 9.294 9.294 8.829 0.465 RESID 15 (Y): N 121.512 121.512 122.083 -0.571 RESID 15 (Y): HA 2.886 2.886 3.343 -0.457 RESID 15 (Y): C 177.310 177.310 176.871 0.439 RESID 15 (Y): CA 60.365 60.365 60.180 0.185 RESID 15 (Y): CB 38.088 38.088 37.712 0.377 RESID 15 (Y): H 7.913 7.913 8.047 -0.134 RESID 16 (A): N 121.554 121.554 121.033 0.521 RESID 16 (A): HA 3.602 3.602 3.853 -0.251 RESID 16 (A): C 182.068 182.068 179.616 2.452 RESID 16 (A): CA 55.388 55.388 54.372 1.016 RESID 16 (A): CB 18.171 18.171 17.796 0.375 RESID 16 (A): H 7.879 7.879 7.681 0.198 RESID 17 (F): N 116.486 116.486 119.861 -3.375 RESID 17 (F): HA 4.147 4.147 4.108 0.039 RESID 17 (F): C 180.287 180.287 176.877 3.410 RESID 17 (F): CA 63.688 63.688 62.123 1.565 RESID 17 (F): CB 39.751 39.751 39.322 0.429 RESID 17 (F): H 8.219 8.219 8.536 -0.317 RESID 18 (F): N 124.588 124.588 120.690 3.898 RESID 18 (F): HA 3.728 3.728 3.796 -0.068 RESID 18 (F): C 178.450 178.450 176.498 1.952 RESID 18 (F): CA 60.944 60.944 61.609 -0.665 RESID 18 (F): CB 38.501 38.501 38.455 0.046 RESID 18 (F): H 8.079 8.079 8.887 -0.808 RESID 19 (V): N 122.571 122.571 119.097 3.474 RESID 19 (V): HA 2.999 2.999 3.010 -0.011 RESID 19 (V): C 179.235 179.235 177.439 1.796 RESID 19 (V): CA 67.155 67.155 65.083 2.072 RESID 19 (V): CB 31.265 31.265 31.017 0.248 RESID 19 (V): H 8.536 8.536 7.281 1.255 RESID 20 (Q): N 118.387 118.387 120.387 -2.000 RESID 20 (Q): HA 3.864 3.864 3.904 -0.040 RESID 20 (Q): C 179.608 179.608 177.953 1.655 RESID 20 (Q): CA 59.599 59.599 59.763 -0.164 RESID 20 (Q): CB 28.988 28.988 28.450 0.538 RESID 20 (Q): H 8.130 8.130 8.280 -0.150 RESID 21 (T): N 116.315 116.315 116.139 0.176 RESID 21 (T): HA 4.132 4.132 4.019 0.113 RESID 21 (T): C 178.154 178.154 176.928 1.226 RESID 21 (T): CA 67.176 67.176 66.280 0.896 RESID 21 (T): CB 68.901 68.901 68.672 0.229 RESID 21 (T): H 8.150 8.150 8.428 -0.278 RESID 22 (C): N 120.604 120.604 119.296 1.308 RESID 22 (C): HA 4.118 4.118 4.229 -0.111 RESID 22 (C): C 179.499 179.499 176.490 3.009 RESID 22 (C): CA 63.859 63.859 63.865 -0.006 RESID 22 (C): CB 27.007 27.007 27.434 -0.427 RESID 22 (C): H 8.361 8.361 7.562 0.799 RESID 23 (R): N 122.556 122.556 121.376 1.180 RESID 23 (R): HA 3.756 3.756 3.688 0.068 RESID 23 (R): C 179.433 179.433 177.951 1.482 RESID 23 (R): CA 59.667 59.667 59.292 0.374 RESID 23 (R): CB 29.637 29.637 29.929 -0.292 RESID 23 (R): H 8.883 8.883 7.926 0.957 RESID 24 (E): N 120.155 120.155 118.686 1.469 RESID 24 (E): HA 4.041 4.041 4.033 0.008 RESID 24 (E): C 180.566 180.566 178.322 2.244 RESID 24 (E): CA 59.396 59.396 58.786 0.610 RESID 24 (E): CB 29.272 29.272 29.390 -0.118 RESID 24 (E): H 8.160 8.160 8.733 -0.573 RESID 25 (E): N 119.304 119.304 119.071 0.233 RESID 25 (E): HA 4.058 4.058 4.055 0.003 RESID 25 (E): C 180.029 180.029 178.373 1.656 RESID 25 (E): CA 59.291 59.291 58.877 0.415 RESID 25 (E): CB 29.647 29.647 29.695 -0.048 RESID 25 (E): H 8.262 8.262 7.968 0.294 RESID 26 (H): N 119.771 119.771 119.033 0.738 RESID 26 (H): HA 4.228 4.228 4.180 0.048 RESID 26 (H): C 178.349 178.349 177.341 1.008 RESID 26 (H): CA 60.870 60.870 58.822 2.049 RESID 26 (H): CB 31.110 31.110 29.757 1.353 RESID 26 (H): H 8.234 8.234 7.586 0.648 RESID 27 (K): N 117.630 117.630 118.672 -1.042 RESID 27 (K): HA 3.978 3.978 4.255 -0.277 RESID 27 (K): C 179.155 179.155 178.742 0.413 RESID 27 (K): CA 58.453 58.453 59.223 -0.770 RESID 27 (K): CB 32.390 32.390 32.363 0.027 RESID 27 (K): H 7.984 7.984 7.503 0.481 RESID 28 (K): N 116.168 116.168 118.367 -2.199 RESID 28 (K): HA 3.986 3.986 4.083 -0.097 RESID 28 (K): C 179.462 179.462 178.665 0.797 RESID 28 (K): CA 58.526 58.526 58.824 -0.298 RESID 28 (K): CB 32.611 32.611 32.450 0.161 RESID 28 (K): H 7.496 7.496 7.493 0.003 RESID 29 (K): N 116.319 116.319 115.628 0.691 RESID 29 (K): HA 3.979 3.979 4.249 -0.270 RESID 29 (K): C 177.422 177.422 176.791 0.631 RESID 29 (K): CA 57.474 57.474 57.356 0.118 RESID 29 (K): CB 33.771 33.771 34.217 -0.446 RESID 29 (K): H 7.439 7.439 7.542 -0.103 RESID 30 (H): N 115.706 115.706 118.066 -2.360 RESID 30 (H): HA 4.990 4.990 5.018 -0.028 RESID 30 (H): CA 52.548 52.548 53.676 -1.128 RESID 30 (H): CB 29.144 29.144 31.301 -2.157 RESID 30 (H): H 8.030 8.030 8.129 -0.099 RESID 31 (P): HA 4.501 4.501 4.425 0.076 RESID 31 (P): C 178.605 178.605 176.957 1.648 RESID 31 (P): CA 64.856 64.856 64.406 0.450 RESID 31 (P): CB 31.878 31.878 31.981 -0.103 RESID 32 (D): N 115.547 115.547 115.273 0.274 RESID 32 (D): HA 4.665 4.665 4.558 0.107 RESID 32 (D): C 176.840 176.840 175.168 1.672 RESID 32 (D): CA 53.745 53.745 53.195 0.550 RESID 32 (D): CB 40.886 40.886 39.891 0.996 RESID 32 (D): H 8.520 8.520 8.428 0.092 RESID 33 (A): N 122.453 122.453 124.142 -1.689 RESID 33 (A): HA 4.431 4.431 4.061 0.369 RESID 33 (A): C 178.778 178.778 176.398 2.380 RESID 33 (A): CA 52.119 52.119 52.062 0.057 RESID 33 (A): CB 20.290 20.290 17.664 2.626 RESID 33 (A): H 7.494 7.494 7.445 0.049 RESID 34 (S): N 117.373 117.373 120.742 -3.369 RESID 34 (S): HA 4.507 4.507 4.391 0.116 RESID 34 (S): C 175.445 175.445 173.763 1.682 RESID 34 (S): CA 57.848 57.848 57.820 0.028 RESID 34 (S): CB 63.625 63.625 63.337 0.288 RESID 34 (S): H 8.567 8.567 7.948 0.619 RESID 35 (V): N 122.324 122.324 121.759 0.565 RESID 35 (V): HA 3.983 3.983 4.007 -0.024 RESID 35 (V): C 176.077 176.077 175.256 0.821 RESID 35 (V): CA 61.354 61.354 61.034 0.320 RESID 35 (V): CB 33.404 33.404 32.681 0.723 RESID 35 (V): H 8.319 8.319 7.595 0.724 RESID 36 (N): N 124.887 124.887 121.570 3.317 RESID 36 (N): HA 4.779 4.779 4.839 -0.060 RESID 36 (N): C 176.712 176.712 176.067 0.645 RESID 36 (N): CA 52.464 52.464 53.057 -0.593 RESID 36 (N): CB 38.618 38.618 39.527 -0.909 RESID 36 (N): H 8.656 8.656 8.228 0.428 RESID 37 (F): N 126.002 126.002 124.777 1.225 RESID 37 (F): HA 4.036 4.036 4.072 -0.036 RESID 37 (F): C 178.625 178.625 177.456 1.169 RESID 37 (F): CA 62.154 62.154 62.539 -0.385 RESID 37 (F): CB 38.985 38.985 38.441 0.544 RESID 37 (F): H 9.000 9.000 9.290 -0.290 RESID 38 (S): N 116.083 116.083 114.902 1.181 RESID 38 (S): HA 4.109 4.109 4.227 -0.118 RESID 38 (S): C 178.043 178.043 176.563 1.480 RESID 38 (S): CA 62.113 62.113 61.224 0.889 RESID 38 (S): CB 62.362 62.362 62.225 0.137 RESID 38 (S): H 8.645 8.645 8.450 0.195 RESID 39 (E): N 121.496 121.496 121.528 -0.032 RESID 39 (E): HA 4.062 4.062 4.117 -0.055 RESID 39 (E): C 179.743 179.743 178.930 0.813 RESID 39 (E): CA 58.726 58.726 59.112 -0.386 RESID 39 (E): CB 29.887 29.887 29.313 0.574 RESID 39 (E): H 7.795 7.795 8.418 -0.623 RESID 40 (F): N 121.185 121.185 120.432 0.753 RESID 40 (F): HA 4.036 4.036 4.209 -0.173 RESID 40 (F): C 178.959 178.959 178.115 0.844 RESID 40 (F): CA 61.762 61.762 60.922 0.840 RESID 40 (F): CB 39.928 39.928 39.283 0.645 RESID 40 (F): H 8.578 8.578 8.884 -0.306 RESID 41 (S): N 114.325 114.325 115.035 -0.710 RESID 41 (S): HA 3.755 3.755 3.922 -0.167 RESID 41 (S): C 177.666 177.666 176.333 1.333 RESID 41 (S): CA 61.842 61.842 62.149 -0.307 RESID 41 (S): CB 62.531 62.531 62.965 -0.434 RESID 41 (S): H 8.559 8.559 8.330 0.229 RESID 42 (K): N 121.621 121.621 122.012 -0.391 RESID 42 (K): HA 4.067 4.067 3.971 0.096 RESID 42 (K): C 180.095 180.095 178.679 1.416 RESID 42 (K): CA 59.495 59.495 59.632 -0.137 RESID 42 (K): CB 32.382 32.382 32.502 -0.120 RESID 42 (K): H 7.471 7.471 7.990 -0.519 RESID 43 (K): N 119.163 119.163 117.568 1.595 RESID 43 (K): HA 4.075 4.075 4.180 -0.105 RESID 43 (K): C 181.348 181.348 179.069 2.279 RESID 43 (K): CA 59.098 59.098 59.000 0.098 RESID 43 (K): CB 31.702 31.702 31.929 -0.227 RESID 43 (K): H 7.788 7.788 7.618 0.170 RESID 44 (C): N 117.281 117.281 119.330 -2.049 RESID 44 (C): HA 4.110 4.110 4.169 -0.059 RESID 44 (C): C 177.925 177.925 177.074 0.851 RESID 44 (C): CA 64.320 64.320 64.215 0.105 RESID 44 (C): CB 26.927 26.927 27.175 -0.248 RESID 44 (C): H 8.071 8.071 8.009 0.062 RESID 45 (S): N 117.053 117.053 117.311 -0.258 RESID 45 (S): HA 4.268 4.268 4.325 -0.057 RESID 45 (S): C 178.326 178.326 176.735 1.591 RESID 45 (S): CA 62.152 62.152 62.464 -0.312 RESID 45 (S): CB 62.795 62.795 62.490 0.304 RESID 45 (S): H 8.387 8.387 8.640 -0.254 RESID 46 (E): N 120.506 120.506 122.420 -1.914 RESID 46 (E): HA 4.079 4.079 4.107 -0.028 RESID 46 (E): C 180.437 180.437 179.149 1.288 RESID 46 (E): CA 59.298 59.298 59.187 0.111 RESID 46 (E): CB 29.561 29.561 29.348 0.213 RESID 46 (E): H 7.988 7.988 7.716 0.272 RESID 47 (R): N 119.074 119.074 121.692 -2.618 RESID 47 (R): HA 4.162 4.162 4.126 0.036 RESID 47 (R): C 179.987 179.987 178.930 1.057 RESID 47 (R): CA 58.640 58.640 59.276 -0.636 RESID 47 (R): CB 30.582 30.582 30.482 0.100 RESID 47 (R): H 7.954 7.954 8.274 -0.320 RESID 48 (W): N 120.896 120.896 120.921 -0.025 RESID 48 (W): HA 4.356 4.356 4.105 0.251 RESID 48 (W): C 179.340 179.340 177.935 1.405 RESID 48 (W): CA 59.689 59.689 60.295 -0.606 RESID 48 (W): CB 30.744 30.744 29.274 1.470 RESID 48 (W): H 8.721 8.721 8.581 0.140 RESID 49 (K): N 114.334 114.334 117.081 -2.747 RESID 49 (K): HA 4.031 4.031 4.020 0.011 RESID 49 (K): C 179.267 179.267 177.519 1.748 RESID 49 (K): CA 58.932 58.932 58.577 0.355 RESID 49 (K): CB 32.960 32.960 32.441 0.519 RESID 49 (K): H 7.684 7.684 7.896 -0.212 RESID 50 (T): N 106.338 106.338 109.812 -3.474 RESID 50 (T): HA 4.387 4.387 4.396 -0.009 RESID 50 (T): C 176.014 176.014 173.984 2.030 RESID 50 (T): CA 61.360 61.360 61.185 0.175 RESID 50 (T): CB 69.777 69.777 69.267 0.510 RESID 50 (T): H 7.414 7.414 7.584 -0.170 RESID 51 (M): N 123.497 123.497 122.147 1.350 RESID 51 (M): HA 4.208 4.208 4.439 -0.231 RESID 51 (M): C 177.029 177.029 175.179 1.850 RESID 51 (M): CA 56.413 56.413 55.470 0.943 RESID 51 (M): CB 35.103 35.103 34.799 0.304 RESID 51 (M): H 7.133 7.133 7.158 -0.025 RESID 52 (S): N 119.527 119.527 119.042 0.485 RESID 52 (S): HA 4.354 4.354 4.394 -0.040 RESID 52 (S): C 175.791 175.791 175.417 0.374 RESID 52 (S): CA 57.199 57.199 57.954 -0.755 RESID 52 (S): CB 65.433 65.433 64.082 1.351 RESID 52 (S): H 9.002 9.002 8.429 0.573 RESID 53 (A): N 123.016 123.016 128.444 -5.428 RESID 53 (A): HA 3.919 3.919 3.931 -0.012 RESID 53 (A): C 182.403 182.403 179.310 3.093 RESID 53 (A): CA 55.462 55.462 55.069 0.393 RESID 53 (A): CB 17.818 17.818 18.384 -0.567 RESID 53 (A): H 8.862 8.862 8.807 0.055 RESID 54 (K): N 117.698 117.698 118.071 -0.373 RESID 54 (K): HA 4.057 4.057 3.947 0.110 RESID 54 (K): C 180.752 180.752 179.148 1.604 RESID 54 (K): CA 59.106 59.106 59.923 -0.817 RESID 54 (K): CB 32.398 32.398 32.034 0.364 RESID 54 (K): H 8.254 8.254 8.602 -0.348 RESID 55 (E): N 120.039 120.039 119.079 0.960 RESID 55 (E): HA 4.071 4.071 4.067 0.004 RESID 55 (E): C 179.888 179.888 178.912 0.976 RESID 55 (E): CA 59.121 59.121 58.858 0.263 RESID 55 (E): CB 30.230 30.230 29.579 0.651 RESID 55 (E): H 7.652 7.652 7.682 -0.030 RESID 56 (K): N 116.710 116.710 120.315 -3.605 RESID 56 (K): HA 4.098 4.098 4.225 -0.127 RESID 56 (K): C 180.132 180.132 179.241 0.891 RESID 56 (K): CA 59.502 59.502 59.656 -0.154 RESID 56 (K): CB 32.855 32.855 32.105 0.750 RESID 56 (K): H 8.115 8.115 8.077 0.038 RESID 57 (G): N 106.706 106.706 107.117 -0.411 RESID 57 (G): C 176.353 176.353 175.712 0.641 RESID 57 (G): CA 47.874 47.874 47.195 0.679 RESID 57 (G): H 7.855 7.855 8.502 -0.647 RESID 58 (K): N 119.114 119.114 122.382 -3.268 RESID 58 (K): HA 4.067 4.067 4.025 0.042 RESID 58 (K): C 179.696 179.696 178.685 1.011 RESID 58 (K): CA 58.964 58.964 58.819 0.145 RESID 58 (K): CB 31.733 31.733 32.095 -0.362 RESID 58 (K): H 7.865 7.865 7.246 0.619 RESID 59 (F): N 119.468 119.468 117.220 2.248 RESID 59 (F): HA 4.457 4.457 4.457 -0.000 RESID 59 (F): C 179.638 179.638 178.047 1.591 RESID 59 (F): CA 60.845 60.845 61.315 -0.470 RESID 59 (F): CB 38.788 38.788 38.786 0.002 RESID 59 (F): H 7.284 7.284 7.760 -0.476 RESID 60 (E): N 121.775 121.775 121.619 0.156 RESID 60 (E): HA 4.442 4.442 4.051 0.391 RESID 60 (E): C 181.322 181.322 178.592 2.730 RESID 60 (E): CA 59.269 59.269 59.319 -0.050 RESID 60 (E): CB 28.860 28.860 29.688 -0.828 RESID 60 (E): H 8.405 8.405 8.431 -0.026 RESID 61 (D): N 120.932 120.932 120.531 0.401 RESID 61 (D): HA 4.446 4.446 4.364 0.082 RESID 61 (D): C 180.889 180.889 178.755 2.134 RESID 61 (D): CA 57.675 57.675 57.283 0.392 RESID 61 (D): CB 39.619 39.619 40.829 -1.210 RESID 61 (D): H 8.607 8.607 8.306 0.301 RESID 62 (M): N 120.526 120.526 117.762 2.764 RESID 62 (M): HA 3.786 3.786 4.197 -0.411 RESID 62 (M): C 179.675 179.675 178.182 1.493 RESID 62 (M): CA 59.350 59.350 58.769 0.581 RESID 62 (M): CB 31.752 31.752 32.706 -0.954 RESID 62 (M): H 7.380 7.380 8.138 -0.758 RESID 63 (A): N 122.909 122.909 122.826 0.083 RESID 63 (A): HA 4.384 4.384 2.896 1.488 RESID 63 (A): C 181.806 181.806 179.011 2.795 RESID 63 (A): CA 55.498 55.498 54.603 0.895 RESID 63 (A): CB 18.506 18.506 17.927 0.579 RESID 63 (A): H 7.993 7.993 7.639 0.354 RESID 64 (K): N 121.944 121.944 118.481 3.463 RESID 64 (K): HA 4.131 4.131 3.937 0.194 RESID 64 (K): C 180.987 180.987 178.565 2.422 RESID 64 (K): CA 60.097 60.097 59.324 0.773 RESID 64 (K): CB 32.576 32.576 32.397 0.180 RESID 64 (K): H 8.577 8.577 8.162 0.415 RESID 65 (A): N 122.617 122.617 121.892 0.725 RESID 65 (A): HA 4.297 4.297 4.067 0.230 RESID 65 (A): C 181.878 181.878 179.116 2.762 RESID 65 (A): CA 54.788 54.788 54.934 -0.145 RESID 65 (A): CB 17.725 17.725 18.151 -0.426 RESID 65 (A): H 7.917 7.917 8.135 -0.218 RESID 66 (D): N 120.199 120.199 118.598 1.601 RESID 66 (D): HA 4.937 4.937 4.362 0.575 RESID 66 (D): C 178.903 178.903 178.266 0.637 RESID 66 (D): CA 57.464 57.464 57.450 0.014 RESID 66 (D): CB 42.815 42.815 40.803 2.012 RESID 66 (D): H 8.361 8.361 7.833 0.528 RESID 67 (K): N 120.267 120.267 119.759 0.508 RESID 67 (K): HA 4.066 4.066 3.943 0.123 RESID 67 (K): C 178.960 178.960 178.805 0.155 RESID 67 (K): CA 59.765 59.765 59.096 0.669 RESID 67 (K): CB 32.476 32.476 32.059 0.418 RESID 67 (K): H 8.212 8.212 7.550 0.662 RESID 68 (A): N 120.487 120.487 120.208 0.279 RESID 68 (A): HA 4.306 4.306 4.183 0.123 RESID 68 (A): C 181.468 181.468 179.428 2.040 RESID 68 (A): CA 54.828 54.828 54.932 -0.104 RESID 68 (A): CB 17.809 17.809 18.578 -0.768 RESID 68 (A): H 7.467 7.467 7.409 0.058 RESID 69 (R): N 120.652 120.652 120.101 0.551 RESID 69 (R): HA 4.078 4.078 4.030 0.048 RESID 69 (R): C 179.224 179.224 178.252 0.972 RESID 69 (R): CA 59.241 59.241 59.446 -0.205 RESID 69 (R): CB 27.453 27.453 30.391 -2.938 RESID 69 (R): H 7.961 7.961 8.305 -0.344 RESID 70 (Y): N 121.581 121.581 120.635 0.946 RESID 70 (Y): HA 3.992 3.992 4.317 -0.325 RESID 70 (Y): C 177.820 177.820 177.885 -0.065 RESID 70 (Y): CA 62.371 62.371 61.429 0.942 RESID 70 (Y): CB 39.347 39.347 38.524 0.823 RESID 70 (Y): H 8.593 8.593 9.145 -0.552 RESID 71 (E): N 116.694 116.694 119.000 -2.306 RESID 71 (E): HA 3.779 3.779 4.020 -0.241 RESID 71 (E): C 180.547 180.547 179.396 1.151 RESID 71 (E): CA 59.386 59.386 59.491 -0.105 RESID 71 (E): CB 29.274 29.274 29.471 -0.197 RESID 71 (E): H 8.430 8.430 7.847 0.583 RESID 72 (R): N 119.041 119.041 119.312 -0.271 RESID 72 (R): HA 4.105 4.105 4.084 0.021 RESID 72 (R): C 180.676 180.676 178.990 1.686 RESID 72 (R): CA 59.398 59.398 59.137 0.261 RESID 72 (R): CB 30.058 30.058 30.095 -0.037 RESID 72 (R): H 8.007 8.007 8.369 -0.362 RESID 73 (E): N 119.530 119.530 120.980 -1.450 RESID 73 (E): HA 4.020 4.020 4.061 -0.041 RESID 73 (E): C 180.892 180.892 178.837 2.055 RESID 73 (E): CA 59.356 59.356 59.108 0.248 RESID 73 (E): CB 27.460 27.460 29.539 -2.079 RESID 73 (E): H 8.483 8.483 8.283 0.200 RESID 74 (M): N 117.100 117.100 115.771 1.329 RESID 74 (M): HA 4.447 4.447 4.221 0.226 RESID 74 (M): C 179.791 179.791 177.140 2.651 RESID 74 (M): CA 55.882 55.882 57.261 -1.379 RESID 74 (M): CB 30.671 30.671 32.034 -1.363 RESID 74 (M): H 8.449 8.449 8.027 0.422 RESID 75 (K): N 118.484 118.484 115.692 2.792 RESID 75 (K): HA 4.182 4.182 4.212 -0.030 RESID 75 (K): C 179.046 179.046 177.859 1.187 RESID 75 (K): CA 58.633 58.633 57.190 1.443 RESID 75 (K): CB 32.531 32.531 32.315 0.216 RESID 75 (K): H 7.511 7.511 7.489 0.022 RESID 76 (T): N 106.656 106.656 109.146 -2.490 RESID 76 (T): HA 4.391 4.391 4.395 -0.004 RESID 76 (T): C 175.182 175.182 174.402 0.780 RESID 76 (T): CA 61.352 61.352 61.800 -0.448 RESID 76 (T): CB 69.207 69.207 70.712 -1.505 RESID 76 (T): H 7.337 7.337 7.678 -0.341 RESID 77 (Y): N 123.458 123.458 124.361 -0.903 RESID 77 (Y): HA 4.532 4.532 4.549 -0.017 RESID 77 (Y): C 175.532 175.532 173.876 1.656 RESID 77 (Y): CA 58.388 58.388 58.056 0.332 RESID 77 (Y): CB 39.105 39.105 39.281 -0.176 RESID 77 (Y): H 7.495 7.495 7.547 -0.052 RESID 78 (I): N 128.921 128.921 129.754 -0.833 RESID 78 (I): HA 4.289 4.289 4.210 0.079 RESID 78 (I): CA 57.281 57.281 57.153 0.128 RESID 78 (I): CB 39.063 39.063 38.264 0.799 RESID 78 (I): H 7.782 7.782 7.927 -0.145 RESID 79 (P): HA 4.417 4.417 4.328 0.089 RESID 79 (P): CA 61.034 61.034 61.158 -0.124 RESID 79 (P): CB 30.895 30.895 31.462 -0.567 RESID 80 (P): HA 4.408 4.408 4.282 0.126 RESID 80 (P): C 178.001 178.001 176.668 1.333 RESID 80 (P): CA 62.759 62.759 63.194 -0.435 RESID 80 (P): CB 32.112 32.112 31.428 0.684 RESID 81 (K): N 121.427 121.427 122.720 -1.293 RESID 81 (K): HA 4.276 4.276 4.002 0.274 RESID 81 (K): C 178.331 178.331 175.914 2.417 RESID 81 (K): CA 56.655 56.655 56.779 -0.124 RESID 81 (K): CB 33.123 33.123 32.542 0.581 RESID 81 (K): H 8.396 8.396 8.286 0.110 RESID 82 (G): N 110.760 110.760 112.342 -1.582 RESID 82 (G): C 174.296 174.296 173.728 0.568 RESID 82 (G): CA 45.326 45.326 45.992 -0.666 RESID 82 (G): H 8.455 8.455 8.834 -0.379 N HA C CA CB H RESID 3 (G): -1.111 ----- 0.902 0.079 ----- -0.016 RESID 4 (D): -0.888 -0.005 ----- 1.622 -1.331 0.494 RESID 5 (P): ----- -0.193 1.913 0.130 0.520 ----- RESID 6 (K): 1.935 -0.161 0.940 0.812 -0.502 0.360 RESID 7 (K): 1.126 -0.033 ----- 0.182 1.033 0.640 RESID 8 (P): ----- -0.124 0.630 -0.414 -0.298 ----- RESID 9 (R): 2.527 -0.389 2.678 1.051 -0.302 0.091 RESID 10 (G): 2.345 ----- -0.797 0.406 ----- 0.339 RESID 11 (K): -1.991 0.266 1.882 -0.781 2.671 -0.538 RESID 12 (M): 6.524 -0.194 1.443 -0.389 1.167 1.126 RESID 13 (S): 2.952 -0.094 0.186 -0.848 1.555 -0.251 RESID 14 (S): -2.716 0.090 0.670 -0.258 -0.747 0.465 RESID 15 (Y): -0.571 -0.457 0.439 0.185 0.377 -0.134 RESID 16 (A): 0.521 -0.251 2.452 1.016 0.375 0.198 RESID 17 (F): -3.375 0.039 3.410 1.565 0.429 -0.317 RESID 18 (F): 3.898 -0.068 1.952 -0.665 0.046 -0.808 RESID 19 (V): 3.474 -0.011 1.796 2.072 0.248 1.255 RESID 20 (Q): -2.000 -0.040 1.655 -0.164 0.538 -0.150 RESID 21 (T): 0.176 0.113 1.226 0.896 0.229 -0.278 RESID 22 (C): 1.308 -0.111 3.009 -0.006 -0.427 0.799 RESID 23 (R): 1.180 0.068 1.482 0.374 -0.292 0.957 RESID 24 (E): 1.469 0.008 2.244 0.610 -0.118 -0.573 RESID 25 (E): 0.233 0.003 1.656 0.415 -0.048 0.294 RESID 26 (H): 0.738 0.048 1.008 2.049 1.353 0.648 RESID 27 (K): -1.042 -0.277 0.413 -0.770 0.027 0.481 RESID 28 (K): -2.199 -0.097 0.797 -0.298 0.161 0.003 RESID 29 (K): 0.691 -0.270 0.631 0.118 -0.446 -0.103 RESID 30 (H): -2.360 -0.028 ----- -1.128 -2.157 -0.099 RESID 31 (P): ----- 0.076 1.648 0.450 -0.103 ----- RESID 32 (D): 0.274 0.107 1.672 0.550 0.996 0.092 RESID 33 (A): -1.689 0.369 2.380 0.057 2.626 0.049 RESID 34 (S): -3.369 0.116 1.682 0.028 0.288 0.619 RESID 35 (V): 0.565 -0.024 0.821 0.320 0.723 0.724 RESID 36 (N): 3.317 -0.060 0.645 -0.593 -0.909 0.428 RESID 37 (F): 1.225 -0.036 1.169 -0.385 0.544 -0.290 RESID 38 (S): 1.181 -0.118 1.480 0.889 0.137 0.195 RESID 39 (E): -0.032 -0.055 0.813 -0.386 0.574 -0.623 RESID 40 (F): 0.753 -0.173 0.844 0.840 0.645 -0.306 RESID 41 (S): -0.710 -0.167 1.333 -0.307 -0.434 0.229 RESID 42 (K): -0.391 0.096 1.416 -0.137 -0.120 -0.519 RESID 43 (K): 1.595 -0.105 2.279 0.098 -0.227 0.170 RESID 44 (C): -2.049 -0.059 0.851 0.105 -0.248 0.062 RESID 45 (S): -0.258 -0.057 1.591 -0.312 0.304 -0.254 RESID 46 (E): -1.914 -0.028 1.288 0.111 0.213 0.272 RESID 47 (R): -2.618 0.036 1.057 -0.636 0.100 -0.320 RESID 48 (W): -0.025 0.251 1.405 -0.606 1.470 0.140 RESID 49 (K): -2.747 0.011 1.748 0.355 0.519 -0.212 RESID 50 (T): -3.474 -0.009 2.030 0.175 0.510 -0.170 RESID 51 (M): 1.350 -0.231 1.850 0.943 0.304 -0.025 RESID 52 (S): 0.485 -0.040 0.374 -0.755 1.351 0.573 RESID 53 (A): -5.428 -0.012 3.093 0.393 -0.567 0.055 RESID 54 (K): -0.373 0.110 1.604 -0.817 0.364 -0.348 RESID 55 (E): 0.960 0.004 0.976 0.263 0.651 -0.030 RESID 56 (K): -3.605 -0.127 0.891 -0.154 0.750 0.038 RESID 57 (G): -0.411 ----- 0.641 0.679 ----- -0.647 RESID 58 (K): -3.268 0.042 1.011 0.145 -0.362 0.619 RESID 59 (F): 2.248 -0.000 1.591 -0.470 0.002 -0.476 RESID 60 (E): 0.156 0.391 2.730 -0.050 -0.828 -0.026 RESID 61 (D): 0.401 0.082 2.134 0.392 -1.210 0.301 RESID 62 (M): 2.764 -0.411 1.493 0.581 -0.954 -0.758 RESID 63 (A): 0.083 1.488 2.795 0.895 0.579 0.354 RESID 64 (K): 3.463 0.194 2.422 0.773 0.180 0.415 RESID 65 (A): 0.725 0.230 2.762 -0.145 -0.426 -0.218 RESID 66 (D): 1.601 0.575 0.637 0.014 2.012 0.528 RESID 67 (K): 0.508 0.123 0.155 0.669 0.418 0.662 RESID 68 (A): 0.279 0.123 2.040 -0.104 -0.768 0.058 RESID 69 (R): 0.551 0.048 0.972 -0.205 -2.938 -0.344 RESID 70 (Y): 0.946 -0.325 -0.065 0.942 0.823 -0.552 RESID 71 (E): -2.306 -0.241 1.151 -0.105 -0.197 0.583 RESID 72 (R): -0.271 0.021 1.686 0.261 -0.037 -0.362 RESID 73 (E): -1.450 -0.041 2.055 0.248 -2.079 0.200 RESID 74 (M): 1.329 0.226 2.651 -1.379 -1.363 0.422 RESID 75 (K): 2.792 -0.030 1.187 1.443 0.216 0.022 RESID 76 (T): -2.490 -0.004 0.780 -0.448 -1.505 -0.341 RESID 77 (Y): -0.903 -0.017 1.656 0.332 -0.176 -0.052 RESID 78 (I): -0.833 0.079 ----- 0.128 0.799 -0.145 RESID 79 (P): ----- 0.089 ----- -0.124 -0.567 ----- RESID 80 (P): ----- 0.126 1.333 -0.435 0.684 ----- RESID 81 (K): -1.293 0.274 2.417 -0.124 0.581 0.110 RESID 82 (G): -1.582 ----- 0.568 -0.666 ----- -0.379 DATA CS_STAT_INFO N RMS: 2.079 ppm Count: 76 Average Difference: 0.042 +/- 2.093 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 85 Average Difference: 0.017 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 1.658 ppm Count: 76 Average Difference: -1.452 +/- 0.805 ppm DATA CS_STAT_INFO CA RMS: 0.688 ppm Count: 81 Average Difference: -0.153 +/- 0.675 ppm DATA CS_STAT_INFO CB RMS: 0.942 ppm Count: 77 Average Difference: -0.088 +/- 0.944 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 76 Average Difference: -0.071 +/- 0.440 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.832 119.832 121.498 -1.666 RESID 2 (K): HA 4.291 4.291 4.151 0.140 RESID 2 (K): C 178.301 178.301 175.532 2.769 RESID 2 (K): CA 57.039 57.039 55.984 1.055 RESID 2 (K): CB 32.936 32.936 32.002 0.934 RESID 2 (K): H 8.346 8.346 8.270 0.076 RESID 3 (G): N 110.425 110.425 107.366 3.059 RESID 3 (G): C 174.723 174.723 172.980 1.743 RESID 3 (G): CA 44.945 44.945 45.535 -0.590 RESID 3 (G): H 8.651 8.651 8.091 0.560 RESID 4 (D): N 121.097 121.097 120.929 0.168 RESID 4 (D): HA 4.881 4.881 5.004 -0.123 RESID 4 (D): CA 52.310 52.310 53.204 -0.894 RESID 4 (D): CB 41.108 41.108 43.402 -2.294 RESID 4 (D): H 8.144 8.144 8.260 -0.116 RESID 5 (P): HA 4.457 4.457 4.589 -0.132 RESID 5 (P): C 178.183 178.183 176.456 1.727 RESID 5 (P): CA 63.501 63.501 63.260 0.241 RESID 5 (P): CB 32.172 32.172 32.032 0.140 RESID 6 (K): N 119.845 119.845 118.818 1.027 RESID 6 (K): HA 4.280 4.280 4.604 -0.324 RESID 6 (K): C 177.086 177.086 175.522 1.564 RESID 6 (K): CA 55.802 55.802 54.573 1.229 RESID 6 (K): CB 32.733 32.733 32.704 0.029 RESID 6 (K): H 8.351 8.351 8.571 -0.220 RESID 7 (K): N 123.314 123.314 122.383 0.931 RESID 7 (K): HA 3.857 3.857 4.738 -0.881 RESID 7 (K): CA 54.542 54.542 53.941 0.600 RESID 7 (K): CB 32.960 32.960 32.953 0.007 RESID 7 (K): H 7.906 7.906 7.434 0.472 RESID 8 (P): HA 4.237 4.237 4.461 -0.224 RESID 8 (P): C 177.256 177.256 176.906 0.350 RESID 8 (P): CA 62.899 62.899 63.367 -0.468 RESID 8 (P): CB 31.806 31.806 32.586 -0.780 RESID 9 (R): N 124.175 124.175 121.009 3.166 RESID 9 (R): HA 4.127 4.127 4.358 -0.231 RESID 9 (R): C 178.935 178.935 176.745 2.190 RESID 9 (R): CA 56.593 56.593 54.832 1.761 RESID 9 (R): CB 30.292 30.292 31.083 -0.791 RESID 9 (R): H 8.914 8.914 9.160 -0.246 RESID 10 (G): N 110.777 110.777 108.313 2.464 RESID 10 (G): C 174.366 174.366 174.657 -0.291 RESID 10 (G): CA 45.288 45.288 44.713 0.575 RESID 10 (G): H 8.621 8.621 8.236 0.385 RESID 11 (K): N 119.463 119.463 123.090 -3.627 RESID 11 (K): HA 4.083 4.083 4.202 -0.119 RESID 11 (K): C 177.975 177.975 177.236 0.739 RESID 11 (K): CA 56.427 56.427 57.202 -0.775 RESID 11 (K): CB 32.051 32.051 32.723 -0.672 RESID 11 (K): H 7.628 7.628 8.436 -0.808 RESID 12 (M): N 124.112 124.112 117.694 6.418 RESID 12 (M): HA 4.389 4.389 4.183 0.206 RESID 12 (M): C 176.746 176.746 175.369 1.377 RESID 12 (M): CA 54.936 54.936 56.615 -1.679 RESID 12 (M): CB 35.098 35.098 32.327 2.771 RESID 12 (M): H 8.969 8.969 8.025 0.944 RESID 13 (S): N 118.524 118.524 114.764 3.760 RESID 13 (S): HA 4.616 4.616 4.857 -0.241 RESID 13 (S): C 175.799 175.799 175.976 -0.177 RESID 13 (S): CA 57.056 57.056 56.789 0.267 RESID 13 (S): CB 65.745 65.745 64.595 1.150 RESID 13 (S): H 8.150 8.150 8.283 -0.133 RESID 14 (S): N 115.999 115.999 119.751 -3.752 RESID 14 (S): HA 4.386 4.386 4.262 0.124 RESID 14 (S): C 177.317 177.317 176.428 0.889 RESID 14 (S): CA 61.412 61.412 61.410 0.002 RESID 14 (S): CB 62.444 62.444 63.084 -0.640 RESID 14 (S): H 9.294 9.294 9.109 0.185 RESID 15 (Y): N 121.512 121.512 124.173 -2.661 RESID 15 (Y): HA 2.886 2.886 3.163 -0.277 RESID 15 (Y): C 177.310 177.310 177.072 0.238 RESID 15 (Y): CA 60.365 60.365 58.936 1.429 RESID 15 (Y): CB 38.088 38.088 37.090 0.998 RESID 15 (Y): H 7.913 7.913 8.257 -0.344 RESID 16 (A): N 121.554 121.554 120.443 1.111 RESID 16 (A): HA 3.602 3.602 3.901 -0.299 RESID 16 (A): C 182.068 182.068 179.644 2.424 RESID 16 (A): CA 55.388 55.388 54.633 0.755 RESID 16 (A): CB 18.171 18.171 17.565 0.606 RESID 16 (A): H 7.879 7.879 8.234 -0.355 RESID 17 (F): N 116.486 116.486 119.227 -2.741 RESID 17 (F): HA 4.147 4.147 4.129 0.018 RESID 17 (F): C 180.287 180.287 177.247 3.040 RESID 17 (F): CA 63.688 63.688 62.202 1.486 RESID 17 (F): CB 39.751 39.751 39.166 0.585 RESID 17 (F): H 8.219 8.219 8.217 0.002 RESID 18 (F): N 124.588 124.588 120.598 3.990 RESID 18 (F): HA 3.728 3.728 3.147 0.581 RESID 18 (F): C 178.450 178.450 176.965 1.485 RESID 18 (F): CA 60.944 60.944 61.793 -0.849 RESID 18 (F): CB 38.501 38.501 38.291 0.210 RESID 18 (F): H 8.079 8.079 7.922 0.157 RESID 19 (V): N 122.571 122.571 121.003 1.568 RESID 19 (V): HA 2.999 2.999 3.426 -0.427 RESID 19 (V): C 179.235 179.235 177.791 1.444 RESID 19 (V): CA 67.155 67.155 66.675 0.480 RESID 19 (V): CB 31.265 31.265 31.565 -0.300 RESID 19 (V): H 8.536 8.536 7.451 1.085 RESID 20 (Q): N 118.387 118.387 119.597 -1.210 RESID 20 (Q): HA 3.864 3.864 3.708 0.156 RESID 20 (Q): C 179.608 179.608 178.194 1.414 RESID 20 (Q): CA 59.599 59.599 59.650 -0.051 RESID 20 (Q): CB 28.988 28.988 28.293 0.695 RESID 20 (Q): H 8.130 8.130 8.559 -0.429 RESID 21 (T): N 116.315 116.315 115.039 1.276 RESID 21 (T): HA 4.132 4.132 4.145 -0.013 RESID 21 (T): C 178.154 178.154 176.525 1.629 RESID 21 (T): CA 67.176 67.176 65.542 1.634 RESID 21 (T): CB 68.901 68.901 68.883 0.018 RESID 21 (T): H 8.150 8.150 7.960 0.190 RESID 22 (C): N 120.604 120.604 120.057 0.547 RESID 22 (C): HA 4.118 4.118 4.527 -0.409 RESID 22 (C): C 179.499 179.499 177.019 2.480 RESID 22 (C): CA 63.859 63.859 60.895 2.964 RESID 22 (C): CB 27.007 27.007 27.173 -0.166 RESID 22 (C): H 8.361 8.361 7.568 0.793 RESID 23 (R): N 122.556 122.556 122.786 -0.230 RESID 23 (R): HA 3.756 3.756 3.489 0.267 RESID 23 (R): C 179.433 179.433 177.867 1.566 RESID 23 (R): CA 59.667 59.667 59.820 -0.153 RESID 23 (R): CB 29.637 29.637 29.735 -0.099 RESID 23 (R): H 8.883 8.883 8.689 0.194 RESID 24 (E): N 120.155 120.155 119.036 1.119 RESID 24 (E): HA 4.041 4.041 4.023 0.018 RESID 24 (E): C 180.566 180.566 178.443 2.123 RESID 24 (E): CA 59.396 59.396 59.078 0.318 RESID 24 (E): CB 29.272 29.272 29.525 -0.253 RESID 24 (E): H 8.160 8.160 7.841 0.319 RESID 25 (E): N 119.304 119.304 120.410 -1.106 RESID 25 (E): HA 4.058 4.058 3.893 0.165 RESID 25 (E): C 180.029 180.029 178.139 1.890 RESID 25 (E): CA 59.291 59.291 59.708 -0.417 RESID 25 (E): CB 29.647 29.647 29.523 0.123 RESID 25 (E): H 8.262 8.262 8.625 -0.363 RESID 26 (H): N 119.771 119.771 117.927 1.844 RESID 26 (H): HA 4.228 4.228 4.315 -0.087 RESID 26 (H): C 178.349 178.349 177.182 1.167 RESID 26 (H): CA 60.870 60.870 59.852 1.018 RESID 26 (H): CB 31.110 31.110 29.930 1.180 RESID 26 (H): H 8.234 8.234 7.816 0.418 RESID 27 (K): N 117.630 117.630 118.526 -0.896 RESID 27 (K): HA 3.978 3.978 4.298 -0.320 RESID 27 (K): C 179.155 179.155 178.602 0.553 RESID 27 (K): CA 58.453 58.453 58.221 0.232 RESID 27 (K): CB 32.390 32.390 32.366 0.024 RESID 27 (K): H 7.984 7.984 7.526 0.458 RESID 28 (K): N 116.168 116.168 120.012 -3.844 RESID 28 (K): HA 3.986 3.986 4.055 -0.069 RESID 28 (K): C 179.462 179.462 178.727 0.735 RESID 28 (K): CA 58.526 58.526 59.116 -0.590 RESID 28 (K): CB 32.611 32.611 32.627 -0.016 RESID 28 (K): H 7.496 7.496 7.741 -0.245 RESID 29 (K): N 116.319 116.319 115.675 0.644 RESID 29 (K): HA 3.979 3.979 4.153 -0.174 RESID 29 (K): C 177.422 177.422 176.596 0.826 RESID 29 (K): CA 57.474 57.474 57.326 0.148 RESID 29 (K): CB 33.771 33.771 33.765 0.006 RESID 29 (K): H 7.439 7.439 7.961 -0.522 RESID 30 (H): N 115.706 115.706 117.838 -2.132 RESID 30 (H): HA 4.990 4.990 4.772 0.218 RESID 30 (H): CA 52.548 52.548 53.066 -0.519 RESID 30 (H): CB 29.144 29.144 29.838 -0.694 RESID 30 (H): H 8.030 8.030 7.767 0.263 RESID 31 (P): HA 4.501 4.501 4.486 0.015 RESID 31 (P): C 178.605 178.605 178.161 0.444 RESID 31 (P): CA 64.856 64.856 65.006 -0.150 RESID 31 (P): CB 31.878 31.878 32.159 -0.281 RESID 32 (D): N 115.547 115.547 117.000 -1.453 RESID 32 (D): HA 4.665 4.665 4.512 0.153 RESID 32 (D): C 176.840 176.840 175.321 1.519 RESID 32 (D): CA 53.745 53.745 54.544 -0.799 RESID 32 (D): CB 40.886 40.886 40.791 0.095 RESID 32 (D): H 8.520 8.520 8.537 -0.017 RESID 33 (A): N 122.453 122.453 121.934 0.519 RESID 33 (A): HA 4.431 4.431 4.753 -0.322 RESID 33 (A): C 178.778 178.778 176.419 2.359 RESID 33 (A): CA 52.119 52.119 50.964 1.155 RESID 33 (A): CB 20.290 20.290 20.599 -0.309 RESID 33 (A): H 7.494 7.494 7.279 0.215 RESID 34 (S): N 117.373 117.373 118.363 -0.990 RESID 34 (S): HA 4.507 4.507 4.541 -0.034 RESID 34 (S): C 175.445 175.445 173.668 1.777 RESID 34 (S): CA 57.848 57.848 57.598 0.250 RESID 34 (S): CB 63.625 63.625 63.934 -0.309 RESID 34 (S): H 8.567 8.567 8.505 0.062 RESID 35 (V): N 122.324 122.324 115.863 6.461 RESID 35 (V): HA 3.983 3.983 4.271 -0.288 RESID 35 (V): C 176.077 176.077 174.218 1.859 RESID 35 (V): CA 61.354 61.354 60.148 1.206 RESID 35 (V): CB 33.404 33.404 34.604 -1.200 RESID 35 (V): H 8.319 8.319 7.928 0.391 RESID 36 (N): N 124.887 124.887 120.922 3.965 RESID 36 (N): HA 4.779 4.779 4.981 -0.202 RESID 36 (N): C 176.712 176.712 176.139 0.573 RESID 36 (N): CA 52.464 52.464 52.761 -0.297 RESID 36 (N): CB 38.618 38.618 38.897 -0.279 RESID 36 (N): H 8.656 8.656 8.352 0.304 RESID 37 (F): N 126.002 126.002 124.913 1.089 RESID 37 (F): HA 4.036 4.036 4.007 0.029 RESID 37 (F): C 178.625 178.625 177.525 1.100 RESID 37 (F): CA 62.154 62.154 62.762 -0.608 RESID 37 (F): CB 38.985 38.985 38.704 0.281 RESID 37 (F): H 9.000 9.000 9.223 -0.223 RESID 38 (S): N 116.083 116.083 113.456 2.627 RESID 38 (S): HA 4.109 4.109 4.351 -0.242 RESID 38 (S): C 178.043 178.043 177.073 0.970 RESID 38 (S): CA 62.113 62.113 61.426 0.687 RESID 38 (S): CB 62.362 62.362 62.266 0.096 RESID 38 (S): H 8.645 8.645 8.770 -0.125 RESID 39 (E): N 121.496 121.496 123.330 -1.834 RESID 39 (E): HA 4.062 4.062 4.231 -0.169 RESID 39 (E): C 179.743 179.743 178.660 1.083 RESID 39 (E): CA 58.726 58.726 58.756 -0.030 RESID 39 (E): CB 29.887 29.887 29.288 0.599 RESID 39 (E): H 7.795 7.795 7.494 0.301 RESID 40 (F): N 121.185 121.185 121.053 0.132 RESID 40 (F): HA 4.036 4.036 4.116 -0.080 RESID 40 (F): C 178.959 178.959 177.328 1.631 RESID 40 (F): CA 61.762 61.762 61.255 0.507 RESID 40 (F): CB 39.928 39.928 39.469 0.459 RESID 40 (F): H 8.578 8.578 8.889 -0.311 RESID 41 (S): N 114.325 114.325 115.753 -1.428 RESID 41 (S): HA 3.755 3.755 3.983 -0.228 RESID 41 (S): C 177.666 177.666 176.437 1.229 RESID 41 (S): CA 61.842 61.842 62.158 -0.316 RESID 41 (S): CB 62.531 62.531 63.086 -0.555 RESID 41 (S): H 8.559 8.559 8.234 0.325 RESID 42 (K): N 121.621 121.621 122.137 -0.516 RESID 42 (K): HA 4.067 4.067 4.013 0.054 RESID 42 (K): C 180.095 180.095 178.835 1.260 RESID 42 (K): CA 59.495 59.495 59.291 0.204 RESID 42 (K): CB 32.382 32.382 32.129 0.253 RESID 42 (K): H 7.471 7.471 7.409 0.062 RESID 43 (K): N 119.163 119.163 119.213 -0.050 RESID 43 (K): HA 4.075 4.075 4.441 -0.366 RESID 43 (K): C 181.348 181.348 179.033 2.315 RESID 43 (K): CA 59.098 59.098 58.751 0.347 RESID 43 (K): CB 31.702 31.702 31.962 -0.260 RESID 43 (K): H 7.788 7.788 7.637 0.151 RESID 44 (C): N 117.281 117.281 119.114 -1.833 RESID 44 (C): HA 4.110 4.110 4.235 -0.125 RESID 44 (C): C 177.925 177.925 177.297 0.628 RESID 44 (C): CA 64.320 64.320 63.595 0.725 RESID 44 (C): CB 26.927 26.927 26.858 0.069 RESID 44 (C): H 8.071 8.071 7.809 0.262 RESID 45 (S): N 117.053 117.053 116.160 0.893 RESID 45 (S): HA 4.268 4.268 4.266 0.002 RESID 45 (S): C 178.326 178.326 176.005 2.321 RESID 45 (S): CA 62.152 62.152 62.289 -0.137 RESID 45 (S): CB 62.795 62.795 63.028 -0.233 RESID 45 (S): H 8.387 8.387 8.380 0.007 RESID 46 (E): N 120.506 120.506 121.566 -1.060 RESID 46 (E): HA 4.079 4.079 3.953 0.126 RESID 46 (E): C 180.437 180.437 179.065 1.372 RESID 46 (E): CA 59.298 59.298 59.750 -0.452 RESID 46 (E): CB 29.561 29.561 29.374 0.187 RESID 46 (E): H 7.988 7.988 8.152 -0.164 RESID 47 (R): N 119.074 119.074 120.784 -1.710 RESID 47 (R): HA 4.162 4.162 4.140 0.022 RESID 47 (R): C 179.987 179.987 178.817 1.170 RESID 47 (R): CA 58.640 58.640 59.119 -0.479 RESID 47 (R): CB 30.582 30.582 30.558 0.024 RESID 47 (R): H 7.954 7.954 7.798 0.156 RESID 48 (W): N 120.896 120.896 121.046 -0.150 RESID 48 (W): HA 4.356 4.356 4.021 0.335 RESID 48 (W): C 179.340 179.340 177.816 1.524 RESID 48 (W): CA 59.689 59.689 60.132 -0.443 RESID 48 (W): CB 30.744 30.744 29.193 1.551 RESID 48 (W): H 8.721 8.721 8.376 0.345 RESID 49 (K): N 114.334 114.334 114.855 -0.521 RESID 49 (K): HA 4.031 4.031 4.005 0.026 RESID 49 (K): C 179.267 179.267 177.745 1.522 RESID 49 (K): CA 58.932 58.932 58.866 0.066 RESID 49 (K): CB 32.960 32.960 32.469 0.491 RESID 49 (K): H 7.684 7.684 8.239 -0.555 RESID 50 (T): N 106.338 106.338 106.989 -0.651 RESID 50 (T): HA 4.387 4.387 4.366 0.021 RESID 50 (T): C 176.014 176.014 174.320 1.694 RESID 50 (T): CA 61.360 61.360 60.554 0.806 RESID 50 (T): CB 69.777 69.777 69.432 0.345 RESID 50 (T): H 7.414 7.414 7.346 0.068 RESID 51 (M): N 123.497 123.497 122.366 1.131 RESID 51 (M): HA 4.208 4.208 4.605 -0.397 RESID 51 (M): C 177.029 177.029 174.813 2.216 RESID 51 (M): CA 56.413 56.413 55.158 1.255 RESID 51 (M): CB 35.103 35.103 35.187 -0.084 RESID 51 (M): H 7.133 7.133 7.343 -0.210 RESID 52 (S): N 119.527 119.527 117.566 1.961 RESID 52 (S): HA 4.354 4.354 4.315 0.039 RESID 52 (S): C 175.791 175.791 174.998 0.793 RESID 52 (S): CA 57.199 57.199 57.947 -0.748 RESID 52 (S): CB 65.433 65.433 64.012 1.421 RESID 52 (S): H 9.002 9.002 8.364 0.638 RESID 53 (A): N 123.016 123.016 126.926 -3.910 RESID 53 (A): HA 3.919 3.919 3.957 -0.038 RESID 53 (A): C 182.403 182.403 179.208 3.195 RESID 53 (A): CA 55.462 55.462 54.223 1.239 RESID 53 (A): CB 17.818 17.818 18.465 -0.647 RESID 53 (A): H 8.862 8.862 8.697 0.165 RESID 54 (K): N 117.698 117.698 118.877 -1.179 RESID 54 (K): HA 4.057 4.057 3.984 0.073 RESID 54 (K): C 180.752 180.752 178.988 1.764 RESID 54 (K): CA 59.106 59.106 59.766 -0.660 RESID 54 (K): CB 32.398 32.398 31.868 0.530 RESID 54 (K): H 8.254 8.254 8.385 -0.131 RESID 55 (E): N 120.039 120.039 119.013 1.026 RESID 55 (E): HA 4.071 4.071 4.020 0.051 RESID 55 (E): C 179.888 179.888 178.786 1.102 RESID 55 (E): CA 59.121 59.121 59.151 -0.030 RESID 55 (E): CB 30.230 30.230 28.727 1.503 RESID 55 (E): H 7.652 7.652 8.166 -0.514 RESID 56 (K): N 116.710 116.710 120.195 -3.485 RESID 56 (K): HA 4.098 4.098 4.346 -0.248 RESID 56 (K): C 180.132 180.132 179.215 0.917 RESID 56 (K): CA 59.502 59.502 59.720 -0.218 RESID 56 (K): CB 32.855 32.855 32.111 0.744 RESID 56 (K): H 8.115 8.115 7.359 0.756 RESID 57 (G): N 106.706 106.706 106.673 0.033 RESID 57 (G): C 176.353 176.353 175.692 0.661 RESID 57 (G): CA 47.874 47.874 46.787 1.087 RESID 57 (G): H 7.855 7.855 8.521 -0.666 RESID 58 (K): N 119.114 119.114 123.047 -3.933 RESID 58 (K): HA 4.067 4.067 3.949 0.118 RESID 58 (K): C 179.696 179.696 178.673 1.023 RESID 58 (K): CA 58.964 58.964 59.145 -0.181 RESID 58 (K): CB 31.733 31.733 32.173 -0.440 RESID 58 (K): H 7.865 7.865 7.699 0.166 RESID 59 (F): N 119.468 119.468 117.700 1.768 RESID 59 (F): HA 4.457 4.457 4.419 0.038 RESID 59 (F): C 179.638 179.638 177.988 1.650 RESID 59 (F): CA 60.845 60.845 61.645 -0.800 RESID 59 (F): CB 38.788 38.788 38.865 -0.077 RESID 59 (F): H 7.284 7.284 7.983 -0.699 RESID 60 (E): N 121.775 121.775 120.659 1.116 RESID 60 (E): HA 4.442 4.442 3.834 0.608 RESID 60 (E): C 181.322 181.322 178.203 3.119 RESID 60 (E): CA 59.269 59.269 59.480 -0.211 RESID 60 (E): CB 28.860 28.860 29.451 -0.591 RESID 60 (E): H 8.405 8.405 8.322 0.083 RESID 61 (D): N 120.932 120.932 120.366 0.566 RESID 61 (D): HA 4.446 4.446 4.369 0.077 RESID 61 (D): C 180.889 180.889 178.694 2.195 RESID 61 (D): CA 57.675 57.675 57.218 0.457 RESID 61 (D): CB 39.619 39.619 40.905 -1.286 RESID 61 (D): H 8.607 8.607 8.109 0.498 RESID 62 (M): N 120.526 120.526 118.314 2.212 RESID 62 (M): HA 3.786 3.786 4.211 -0.425 RESID 62 (M): C 179.675 179.675 177.951 1.724 RESID 62 (M): CA 59.350 59.350 58.600 0.750 RESID 62 (M): CB 31.752 31.752 32.733 -0.981 RESID 62 (M): H 7.380 7.380 7.907 -0.527 RESID 63 (A): N 122.909 122.909 122.621 0.288 RESID 63 (A): HA 4.384 4.384 2.464 1.920 RESID 63 (A): C 181.806 181.806 178.975 2.831 RESID 63 (A): CA 55.498 55.498 54.704 0.794 RESID 63 (A): CB 18.506 18.506 17.351 1.155 RESID 63 (A): H 7.993 7.993 7.967 0.026 RESID 64 (K): N 121.944 121.944 118.318 3.626 RESID 64 (K): HA 4.131 4.131 3.948 0.183 RESID 64 (K): C 180.987 180.987 178.712 2.275 RESID 64 (K): CA 60.097 60.097 59.241 0.856 RESID 64 (K): CB 32.576 32.576 32.264 0.312 RESID 64 (K): H 8.577 8.577 7.739 0.838 RESID 65 (A): N 122.617 122.617 122.828 -0.211 RESID 65 (A): HA 4.297 4.297 4.086 0.211 RESID 65 (A): C 181.878 181.878 179.505 2.373 RESID 65 (A): CA 54.788 54.788 55.241 -0.453 RESID 65 (A): CB 17.725 17.725 18.199 -0.474 RESID 65 (A): H 7.917 7.917 7.583 0.334 RESID 66 (D): N 120.199 120.199 118.448 1.751 RESID 66 (D): HA 4.937 4.937 4.490 0.447 RESID 66 (D): C 178.903 178.903 178.518 0.385 RESID 66 (D): CA 57.464 57.464 57.532 -0.068 RESID 66 (D): CB 42.815 42.815 41.256 1.559 RESID 66 (D): H 8.361 8.361 8.143 0.218 RESID 67 (K): N 120.267 120.267 120.106 0.161 RESID 67 (K): HA 4.066 4.066 4.015 0.051 RESID 67 (K): C 178.960 178.960 178.746 0.214 RESID 67 (K): CA 59.765 59.765 59.375 0.390 RESID 67 (K): CB 32.476 32.476 32.365 0.111 RESID 67 (K): H 8.212 8.212 8.211 0.001 RESID 68 (A): N 120.487 120.487 120.887 -0.400 RESID 68 (A): HA 4.306 4.306 4.601 -0.295 RESID 68 (A): C 181.468 181.468 180.396 1.072 RESID 68 (A): CA 54.828 54.828 54.631 0.197 RESID 68 (A): CB 17.809 17.809 18.536 -0.727 RESID 68 (A): H 7.467 7.467 8.117 -0.650 RESID 69 (R): N 120.652 120.652 120.421 0.231 RESID 69 (R): HA 4.078 4.078 4.068 0.010 RESID 69 (R): C 179.224 179.224 178.005 1.219 RESID 69 (R): CA 59.241 59.241 59.208 0.034 RESID 69 (R): CB 27.453 27.453 30.384 -2.931 RESID 69 (R): H 7.961 7.961 7.922 0.039 RESID 70 (Y): N 121.581 121.581 121.097 0.484 RESID 70 (Y): HA 3.992 3.992 4.120 -0.128 RESID 70 (Y): C 177.820 177.820 177.485 0.335 RESID 70 (Y): CA 62.371 62.371 61.920 0.451 RESID 70 (Y): CB 39.347 39.347 38.247 1.100 RESID 70 (Y): H 8.593 8.593 9.113 -0.520 RESID 71 (E): N 116.694 116.694 118.507 -1.813 RESID 71 (E): HA 3.779 3.779 3.978 -0.199 RESID 71 (E): C 180.547 180.547 179.351 1.196 RESID 71 (E): CA 59.386 59.386 59.872 -0.486 RESID 71 (E): CB 29.274 29.274 29.377 -0.103 RESID 71 (E): H 8.430 8.430 8.142 0.288 RESID 72 (R): N 119.041 119.041 117.814 1.227 RESID 72 (R): HA 4.105 4.105 4.234 -0.129 RESID 72 (R): C 180.676 180.676 178.996 1.680 RESID 72 (R): CA 59.398 59.398 58.183 1.215 RESID 72 (R): CB 30.058 30.058 29.994 0.064 RESID 72 (R): H 8.007 8.007 7.573 0.434 RESID 73 (E): N 119.530 119.530 122.674 -3.144 RESID 73 (E): HA 4.020 4.020 4.208 -0.188 RESID 73 (E): C 180.892 180.892 178.854 2.038 RESID 73 (E): CA 59.356 59.356 58.981 0.375 RESID 73 (E): CB 27.460 27.460 29.327 -1.867 RESID 73 (E): H 8.483 8.483 8.789 -0.306 RESID 74 (M): N 117.100 117.100 115.185 1.915 RESID 74 (M): HA 4.447 4.447 4.178 0.269 RESID 74 (M): C 179.791 179.791 177.625 2.166 RESID 74 (M): CA 55.882 55.882 57.008 -1.126 RESID 74 (M): CB 30.671 30.671 31.922 -1.251 RESID 74 (M): H 8.449 8.449 8.115 0.334 RESID 75 (K): N 118.484 118.484 116.067 2.417 RESID 75 (K): HA 4.182 4.182 4.303 -0.121 RESID 75 (K): C 179.046 179.046 178.361 0.685 RESID 75 (K): CA 58.633 58.633 57.128 1.505 RESID 75 (K): CB 32.531 32.531 32.736 -0.205 RESID 75 (K): H 7.511 7.511 7.415 0.096 RESID 76 (T): N 106.656 106.656 110.934 -4.278 RESID 76 (T): HA 4.391 4.391 4.321 0.070 RESID 76 (T): C 175.182 175.182 174.607 0.575 RESID 76 (T): CA 61.352 61.352 62.382 -1.030 RESID 76 (T): CB 69.207 69.207 69.513 -0.306 RESID 76 (T): H 7.337 7.337 7.822 -0.485 RESID 77 (Y): N 123.458 123.458 123.674 -0.216 RESID 77 (Y): HA 4.532 4.532 4.504 0.028 RESID 77 (Y): C 175.532 175.532 174.190 1.342 RESID 77 (Y): CA 58.388 58.388 57.710 0.678 RESID 77 (Y): CB 39.105 39.105 38.767 0.338 RESID 77 (Y): H 7.495 7.495 7.498 -0.003 RESID 78 (I): N 128.921 128.921 129.384 -0.463 RESID 78 (I): HA 4.289 4.289 4.478 -0.189 RESID 78 (I): CA 57.281 57.281 58.513 -1.232 RESID 78 (I): CB 39.063 39.063 37.586 1.477 RESID 78 (I): H 7.782 7.782 8.261 -0.479 RESID 79 (P): HA 4.417 4.417 5.115 -0.698 RESID 79 (P): CA 61.034 61.034 61.032 0.002 RESID 79 (P): CB 30.895 30.895 31.414 -0.519 RESID 80 (P): HA 4.408 4.408 4.446 -0.038 RESID 80 (P): C 178.001 178.001 176.188 1.813 RESID 80 (P): CA 62.759 62.759 62.823 -0.064 RESID 80 (P): CB 32.112 32.112 32.279 -0.167 RESID 81 (K): N 121.427 121.427 123.744 -2.317 RESID 81 (K): HA 4.276 4.276 4.245 0.031 RESID 81 (K): C 178.331 178.331 177.403 0.928 RESID 81 (K): CA 56.655 56.655 56.787 -0.132 RESID 81 (K): CB 33.123 33.123 31.966 1.157 RESID 81 (K): H 8.396 8.396 8.471 -0.075 RESID 82 (G): N 110.760 110.760 111.284 -0.524 RESID 82 (G): C 174.296 174.296 174.033 0.263 RESID 82 (G): CA 45.326 45.326 44.972 0.354 RESID 82 (G): H 8.455 8.455 8.265 0.190 N HA C CA CB H RESID 3 (G): 3.059 ----- 1.743 -0.590 ----- 0.560 RESID 4 (D): 0.168 -0.123 ----- -0.894 -2.294 -0.116 RESID 5 (P): ----- -0.132 1.727 0.241 0.140 ----- RESID 6 (K): 1.027 -0.324 1.564 1.229 0.029 -0.220 RESID 7 (K): 0.931 -0.881 ----- 0.600 0.007 0.472 RESID 8 (P): ----- -0.224 0.350 -0.468 -0.780 ----- RESID 9 (R): 3.166 -0.231 2.190 1.761 -0.791 -0.246 RESID 10 (G): 2.464 ----- -0.291 0.575 ----- 0.385 RESID 11 (K): -3.627 -0.119 0.739 -0.775 -0.672 -0.808 RESID 12 (M): 6.418 0.206 1.377 -1.679 2.771 0.944 RESID 13 (S): 3.760 -0.241 -0.177 0.267 1.150 -0.133 RESID 14 (S): -3.752 0.124 0.889 0.002 -0.640 0.185 RESID 15 (Y): -2.661 -0.277 0.238 1.429 0.998 -0.344 RESID 16 (A): 1.111 -0.299 2.424 0.755 0.606 -0.355 RESID 17 (F): -2.741 0.018 3.040 1.486 0.585 0.002 RESID 18 (F): 3.990 0.581 1.485 -0.849 0.210 0.157 RESID 19 (V): 1.568 -0.427 1.444 0.480 -0.300 1.085 RESID 20 (Q): -1.210 0.156 1.414 -0.051 0.695 -0.429 RESID 21 (T): 1.276 -0.013 1.629 1.634 0.018 0.190 RESID 22 (C): 0.547 -0.409 2.480 2.964 -0.166 0.793 RESID 23 (R): -0.230 0.267 1.566 -0.153 -0.099 0.194 RESID 24 (E): 1.119 0.018 2.123 0.318 -0.253 0.319 RESID 25 (E): -1.106 0.165 1.890 -0.417 0.123 -0.363 RESID 26 (H): 1.844 -0.087 1.167 1.018 1.180 0.418 RESID 27 (K): -0.896 -0.320 0.553 0.232 0.024 0.458 RESID 28 (K): -3.844 -0.069 0.735 -0.590 -0.016 -0.245 RESID 29 (K): 0.644 -0.174 0.826 0.148 0.006 -0.522 RESID 30 (H): -2.132 0.218 ----- -0.519 -0.694 0.263 RESID 31 (P): ----- 0.015 0.444 -0.150 -0.281 ----- RESID 32 (D): -1.453 0.153 1.519 -0.799 0.095 -0.017 RESID 33 (A): 0.519 -0.322 2.359 1.155 -0.309 0.215 RESID 34 (S): -0.990 -0.034 1.777 0.250 -0.309 0.062 RESID 35 (V): 6.461 -0.288 1.859 1.206 -1.200 0.391 RESID 36 (N): 3.965 -0.202 0.573 -0.297 -0.279 0.304 RESID 37 (F): 1.089 0.029 1.100 -0.608 0.281 -0.223 RESID 38 (S): 2.627 -0.242 0.970 0.687 0.096 -0.125 RESID 39 (E): -1.834 -0.169 1.083 -0.030 0.599 0.301 RESID 40 (F): 0.132 -0.080 1.631 0.507 0.459 -0.311 RESID 41 (S): -1.428 -0.228 1.229 -0.316 -0.555 0.325 RESID 42 (K): -0.516 0.054 1.260 0.204 0.253 0.062 RESID 43 (K): -0.050 -0.366 2.315 0.347 -0.260 0.151 RESID 44 (C): -1.833 -0.125 0.628 0.725 0.069 0.262 RESID 45 (S): 0.893 0.002 2.321 -0.137 -0.233 0.007 RESID 46 (E): -1.060 0.126 1.372 -0.452 0.187 -0.164 RESID 47 (R): -1.710 0.022 1.170 -0.479 0.024 0.156 RESID 48 (W): -0.150 0.335 1.524 -0.443 1.551 0.345 RESID 49 (K): -0.521 0.026 1.522 0.066 0.491 -0.555 RESID 50 (T): -0.651 0.021 1.694 0.806 0.345 0.068 RESID 51 (M): 1.131 -0.397 2.216 1.255 -0.084 -0.210 RESID 52 (S): 1.961 0.039 0.793 -0.748 1.421 0.638 RESID 53 (A): -3.910 -0.038 3.195 1.239 -0.647 0.165 RESID 54 (K): -1.179 0.073 1.764 -0.660 0.530 -0.131 RESID 55 (E): 1.026 0.051 1.102 -0.030 1.503 -0.514 RESID 56 (K): -3.485 -0.248 0.917 -0.218 0.744 0.756 RESID 57 (G): 0.033 ----- 0.661 1.087 ----- -0.666 RESID 58 (K): -3.933 0.118 1.023 -0.181 -0.440 0.166 RESID 59 (F): 1.768 0.038 1.650 -0.800 -0.077 -0.699 RESID 60 (E): 1.116 0.608 3.119 -0.211 -0.591 0.083 RESID 61 (D): 0.566 0.077 2.195 0.457 -1.286 0.498 RESID 62 (M): 2.212 -0.425 1.724 0.750 -0.981 -0.527 RESID 63 (A): 0.288 1.920 2.831 0.794 1.155 0.026 RESID 64 (K): 3.626 0.183 2.275 0.856 0.312 0.838 RESID 65 (A): -0.211 0.211 2.373 -0.453 -0.474 0.334 RESID 66 (D): 1.751 0.447 0.385 -0.068 1.559 0.218 RESID 67 (K): 0.161 0.051 0.214 0.390 0.111 0.001 RESID 68 (A): -0.400 -0.295 1.072 0.197 -0.727 -0.650 RESID 69 (R): 0.231 0.010 1.219 0.034 -2.931 0.039 RESID 70 (Y): 0.484 -0.128 0.335 0.451 1.100 -0.520 RESID 71 (E): -1.813 -0.199 1.196 -0.486 -0.103 0.288 RESID 72 (R): 1.227 -0.129 1.680 1.215 0.064 0.434 RESID 73 (E): -3.144 -0.188 2.038 0.375 -1.867 -0.306 RESID 74 (M): 1.915 0.269 2.166 -1.126 -1.251 0.334 RESID 75 (K): 2.417 -0.121 0.685 1.505 -0.205 0.096 RESID 76 (T): -4.278 0.070 0.575 -1.030 -0.306 -0.485 RESID 77 (Y): -0.216 0.028 1.342 0.678 0.338 -0.003 RESID 78 (I): -0.463 -0.189 ----- -1.232 1.477 -0.479 RESID 79 (P): ----- -0.698 ----- 0.002 -0.519 ----- RESID 80 (P): ----- -0.038 1.813 -0.064 -0.167 ----- RESID 81 (K): -2.317 0.031 0.928 -0.132 1.157 -0.075 RESID 82 (G): -0.524 ----- 0.263 0.354 ----- 0.190 DATA CS_STAT_INFO N RMS: 2.252 ppm Count: 76 Average Difference: -0.115 +/- 2.264 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 85 Average Difference: 0.024 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.616 ppm Count: 76 Average Difference: -1.421 +/- 0.774 ppm DATA CS_STAT_INFO CA RMS: 0.822 ppm Count: 81 Average Difference: -0.193 +/- 0.804 ppm DATA CS_STAT_INFO CB RMS: 0.880 ppm Count: 77 Average Difference: -0.034 +/- 0.885 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 76 Average Difference: -0.050 +/- 0.403 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.832 119.832 119.327 0.505 RESID 2 (K): HA 4.291 4.291 4.320 -0.029 RESID 2 (K): C 178.301 178.301 176.923 1.378 RESID 2 (K): CA 57.039 57.039 56.105 0.934 RESID 2 (K): CB 32.936 32.936 33.224 -0.288 RESID 2 (K): H 8.346 8.346 8.801 -0.455 RESID 3 (G): N 110.425 110.425 110.315 0.110 RESID 3 (G): C 174.723 174.723 173.430 1.293 RESID 3 (G): CA 44.945 44.945 44.530 0.415 RESID 3 (G): H 8.651 8.651 8.031 0.620 RESID 4 (D): N 121.097 121.097 121.893 -0.796 RESID 4 (D): HA 4.881 4.881 5.006 -0.125 RESID 4 (D): CA 52.310 52.310 50.987 1.323 RESID 4 (D): CB 41.108 41.108 42.938 -1.830 RESID 4 (D): H 8.144 8.144 8.445 -0.301 RESID 5 (P): HA 4.457 4.457 4.609 -0.152 RESID 5 (P): C 178.183 178.183 176.498 1.685 RESID 5 (P): CA 63.501 63.501 63.329 0.172 RESID 5 (P): CB 32.172 32.172 31.803 0.369 RESID 6 (K): N 119.845 119.845 118.386 1.459 RESID 6 (K): HA 4.280 4.280 4.513 -0.233 RESID 6 (K): C 177.086 177.086 175.130 1.956 RESID 6 (K): CA 55.802 55.802 55.256 0.546 RESID 6 (K): CB 32.733 32.733 32.850 -0.117 RESID 6 (K): H 8.351 8.351 7.695 0.656 RESID 7 (K): N 123.314 123.314 121.752 1.562 RESID 7 (K): HA 3.857 3.857 3.957 -0.100 RESID 7 (K): CA 54.542 54.542 54.250 0.292 RESID 7 (K): CB 32.960 32.960 32.856 0.104 RESID 7 (K): H 7.906 7.906 7.219 0.687 RESID 8 (P): HA 4.237 4.237 4.644 -0.407 RESID 8 (P): C 177.256 177.256 176.464 0.792 RESID 8 (P): CA 62.899 62.899 62.107 0.792 RESID 8 (P): CB 31.806 31.806 33.131 -1.325 RESID 9 (R): N 124.175 124.175 120.060 4.115 RESID 9 (R): HA 4.127 4.127 4.310 -0.183 RESID 9 (R): C 178.935 178.935 176.894 2.041 RESID 9 (R): CA 56.593 56.593 57.080 -0.487 RESID 9 (R): CB 30.292 30.292 31.177 -0.885 RESID 9 (R): H 8.914 8.914 8.919 -0.005 RESID 10 (G): N 110.777 110.777 106.532 4.245 RESID 10 (G): C 174.366 174.366 173.236 1.130 RESID 10 (G): CA 45.288 45.288 44.287 1.001 RESID 10 (G): H 8.621 8.621 7.615 1.006 RESID 11 (K): N 119.463 119.463 122.245 -2.782 RESID 11 (K): HA 4.083 4.083 4.269 -0.186 RESID 11 (K): C 177.975 177.975 176.039 1.936 RESID 11 (K): CA 56.427 56.427 55.681 0.745 RESID 11 (K): CB 32.051 32.051 32.163 -0.113 RESID 11 (K): H 7.628 7.628 8.058 -0.430 RESID 12 (M): N 124.112 124.112 119.935 4.177 RESID 12 (M): HA 4.389 4.389 4.324 0.065 RESID 12 (M): C 176.746 176.746 175.827 0.919 RESID 12 (M): CA 54.936 54.936 56.365 -1.429 RESID 12 (M): CB 35.098 35.098 32.326 2.772 RESID 12 (M): H 8.969 8.969 7.774 1.195 RESID 13 (S): N 118.524 118.524 119.253 -0.729 RESID 13 (S): HA 4.616 4.616 4.512 0.104 RESID 13 (S): C 175.799 175.799 176.079 -0.280 RESID 13 (S): CA 57.056 57.056 56.628 0.428 RESID 13 (S): CB 65.745 65.745 64.761 0.984 RESID 13 (S): H 8.150 8.150 8.381 -0.231 RESID 14 (S): N 115.999 115.999 117.797 -1.798 RESID 14 (S): HA 4.386 4.386 4.305 0.081 RESID 14 (S): C 177.317 177.317 176.508 0.809 RESID 14 (S): CA 61.412 61.412 61.125 0.287 RESID 14 (S): CB 62.444 62.444 62.823 -0.379 RESID 14 (S): H 9.294 9.294 8.841 0.453 RESID 15 (Y): N 121.512 121.512 121.531 -0.019 RESID 15 (Y): HA 2.886 2.886 2.915 -0.029 RESID 15 (Y): C 177.310 177.310 176.733 0.577 RESID 15 (Y): CA 60.365 60.365 59.629 0.736 RESID 15 (Y): CB 38.088 38.088 37.497 0.591 RESID 15 (Y): H 7.913 7.913 8.143 -0.230 RESID 16 (A): N 121.554 121.554 121.042 0.512 RESID 16 (A): HA 3.602 3.602 3.821 -0.219 RESID 16 (A): C 182.068 182.068 179.600 2.468 RESID 16 (A): CA 55.388 55.388 54.100 1.288 RESID 16 (A): CB 18.171 18.171 17.885 0.286 RESID 16 (A): H 7.879 7.879 7.699 0.180 RESID 17 (F): N 116.486 116.486 119.799 -3.313 RESID 17 (F): HA 4.147 4.147 4.102 0.045 RESID 17 (F): C 180.287 180.287 176.642 3.645 RESID 17 (F): CA 63.688 63.688 61.373 2.315 RESID 17 (F): CB 39.751 39.751 39.434 0.317 RESID 17 (F): H 8.219 8.219 8.563 -0.344 RESID 18 (F): N 124.588 124.588 120.923 3.665 RESID 18 (F): HA 3.728 3.728 3.173 0.555 RESID 18 (F): C 178.450 178.450 176.297 2.153 RESID 18 (F): CA 60.944 60.944 61.075 -0.131 RESID 18 (F): CB 38.501 38.501 38.348 0.153 RESID 18 (F): H 8.079 8.079 8.713 -0.634 RESID 19 (V): N 122.571 122.571 118.342 4.229 RESID 19 (V): HA 2.999 2.999 2.849 0.150 RESID 19 (V): C 179.235 179.235 177.774 1.461 RESID 19 (V): CA 67.155 67.155 65.699 1.456 RESID 19 (V): CB 31.265 31.265 30.095 1.170 RESID 19 (V): H 8.536 8.536 7.071 1.465 RESID 20 (Q): N 118.387 118.387 119.272 -0.885 RESID 20 (Q): HA 3.864 3.864 3.828 0.036 RESID 20 (Q): C 179.608 179.608 178.148 1.460 RESID 20 (Q): CA 59.599 59.599 58.682 0.917 RESID 20 (Q): CB 28.988 28.988 27.802 1.186 RESID 20 (Q): H 8.130 8.130 8.020 0.110 RESID 21 (T): N 116.315 116.315 114.358 1.957 RESID 21 (T): HA 4.132 4.132 3.975 0.157 RESID 21 (T): C 178.154 178.154 176.333 1.821 RESID 21 (T): CA 67.176 67.176 65.855 1.321 RESID 21 (T): CB 68.901 68.901 68.630 0.271 RESID 21 (T): H 8.150 8.150 8.325 -0.175 RESID 22 (C): N 120.604 120.604 119.433 1.171 RESID 22 (C): HA 4.118 4.118 4.389 -0.271 RESID 22 (C): C 179.499 179.499 176.081 3.418 RESID 22 (C): CA 63.859 63.859 62.395 1.464 RESID 22 (C): CB 27.007 27.007 28.031 -1.024 RESID 22 (C): H 8.361 8.361 7.342 1.019 RESID 23 (R): N 122.556 122.556 121.678 0.878 RESID 23 (R): HA 3.756 3.756 3.694 0.062 RESID 23 (R): C 179.433 179.433 178.099 1.334 RESID 23 (R): CA 59.667 59.667 59.827 -0.160 RESID 23 (R): CB 29.637 29.637 30.008 -0.371 RESID 23 (R): H 8.883 8.883 8.582 0.301 RESID 24 (E): N 120.155 120.155 118.251 1.904 RESID 24 (E): HA 4.041 4.041 3.994 0.047 RESID 24 (E): C 180.566 180.566 178.287 2.279 RESID 24 (E): CA 59.396 59.396 59.308 0.088 RESID 24 (E): CB 29.272 29.272 29.489 -0.217 RESID 24 (E): H 8.160 8.160 8.526 -0.366 RESID 25 (E): N 119.304 119.304 120.411 -1.107 RESID 25 (E): HA 4.058 4.058 3.986 0.072 RESID 25 (E): C 180.029 180.029 178.425 1.604 RESID 25 (E): CA 59.291 59.291 59.315 -0.024 RESID 25 (E): CB 29.647 29.647 29.300 0.347 RESID 25 (E): H 8.262 8.262 7.749 0.513 RESID 26 (H): N 119.771 119.771 117.618 2.153 RESID 26 (H): HA 4.228 4.228 4.312 -0.084 RESID 26 (H): C 178.349 178.349 177.367 0.982 RESID 26 (H): CA 60.870 60.870 58.826 2.044 RESID 26 (H): CB 31.110 31.110 29.956 1.154 RESID 26 (H): H 8.234 8.234 8.174 0.060 RESID 27 (K): N 117.630 117.630 119.904 -2.274 RESID 27 (K): HA 3.978 3.978 4.038 -0.060 RESID 27 (K): C 179.155 179.155 178.440 0.715 RESID 27 (K): CA 58.453 58.453 58.321 0.132 RESID 27 (K): CB 32.390 32.390 32.028 0.362 RESID 27 (K): H 7.984 7.984 7.670 0.314 RESID 28 (K): N 116.168 116.168 118.746 -2.578 RESID 28 (K): HA 3.986 3.986 4.093 -0.107 RESID 28 (K): C 179.462 179.462 179.104 0.358 RESID 28 (K): CA 58.526 58.526 58.449 0.077 RESID 28 (K): CB 32.611 32.611 32.219 0.392 RESID 28 (K): H 7.496 7.496 7.979 -0.483 RESID 29 (K): N 116.319 116.319 116.637 -0.318 RESID 29 (K): HA 3.979 3.979 4.076 -0.097 RESID 29 (K): C 177.422 177.422 177.125 0.297 RESID 29 (K): CA 57.474 57.474 57.948 -0.474 RESID 29 (K): CB 33.771 33.771 33.330 0.441 RESID 29 (K): H 7.439 7.439 7.973 -0.534 RESID 30 (H): N 115.706 115.706 117.088 -1.382 RESID 30 (H): HA 4.990 4.990 5.087 -0.097 RESID 30 (H): CA 52.548 52.548 53.788 -1.240 RESID 30 (H): CB 29.144 29.144 30.035 -0.891 RESID 30 (H): H 8.030 8.030 7.617 0.413 RESID 31 (P): HA 4.501 4.501 4.459 0.042 RESID 31 (P): C 178.605 178.605 177.871 0.734 RESID 31 (P): CA 64.856 64.856 64.328 0.528 RESID 31 (P): CB 31.878 31.878 32.250 -0.372 RESID 32 (D): N 115.547 115.547 116.214 -0.667 RESID 32 (D): HA 4.665 4.665 4.431 0.234 RESID 32 (D): C 176.840 176.840 175.339 1.501 RESID 32 (D): CA 53.745 53.745 54.762 -1.017 RESID 32 (D): CB 40.886 40.886 40.283 0.603 RESID 32 (D): H 8.520 8.520 8.817 -0.297 RESID 33 (A): N 122.453 122.453 122.940 -0.487 RESID 33 (A): HA 4.431 4.431 4.528 -0.097 RESID 33 (A): C 178.778 178.778 176.376 2.402 RESID 33 (A): CA 52.119 52.119 51.187 0.932 RESID 33 (A): CB 20.290 20.290 19.973 0.317 RESID 33 (A): H 7.494 7.494 7.219 0.275 RESID 34 (S): N 117.373 117.373 117.591 -0.218 RESID 34 (S): HA 4.507 4.507 4.681 -0.174 RESID 34 (S): C 175.445 175.445 173.838 1.607 RESID 34 (S): CA 57.848 57.848 57.515 0.333 RESID 34 (S): CB 63.625 63.625 64.587 -0.962 RESID 34 (S): H 8.567 8.567 8.404 0.163 RESID 35 (V): N 122.324 122.324 119.308 3.016 RESID 35 (V): HA 3.983 3.983 4.411 -0.428 RESID 35 (V): C 176.077 176.077 174.584 1.493 RESID 35 (V): CA 61.354 61.354 60.869 0.485 RESID 35 (V): CB 33.404 33.404 33.380 0.024 RESID 35 (V): H 8.319 8.319 8.189 0.130 RESID 36 (N): N 124.887 124.887 122.443 2.444 RESID 36 (N): HA 4.779 4.779 4.891 -0.112 RESID 36 (N): C 176.712 176.712 176.560 0.152 RESID 36 (N): CA 52.464 52.464 52.882 -0.418 RESID 36 (N): CB 38.618 38.618 39.667 -1.049 RESID 36 (N): H 8.656 8.656 8.536 0.120 RESID 37 (F): N 126.002 126.002 123.068 2.934 RESID 37 (F): HA 4.036 4.036 4.179 -0.143 RESID 37 (F): C 178.625 178.625 177.661 0.964 RESID 37 (F): CA 62.154 62.154 60.544 1.610 RESID 37 (F): CB 38.985 38.985 38.627 0.358 RESID 37 (F): H 9.000 9.000 9.093 -0.093 RESID 38 (S): N 116.083 116.083 114.357 1.726 RESID 38 (S): HA 4.109 4.109 4.337 -0.228 RESID 38 (S): C 178.043 178.043 176.568 1.475 RESID 38 (S): CA 62.113 62.113 61.617 0.496 RESID 38 (S): CB 62.362 62.362 62.597 -0.235 RESID 38 (S): H 8.645 8.645 8.547 0.098 RESID 39 (E): N 121.496 121.496 121.778 -0.282 RESID 39 (E): HA 4.062 4.062 4.109 -0.047 RESID 39 (E): C 179.743 179.743 178.730 1.013 RESID 39 (E): CA 58.726 58.726 59.056 -0.330 RESID 39 (E): CB 29.887 29.887 29.107 0.780 RESID 39 (E): H 7.795 7.795 8.501 -0.706 RESID 40 (F): N 121.185 121.185 120.112 1.073 RESID 40 (F): HA 4.036 4.036 4.195 -0.159 RESID 40 (F): C 178.959 178.959 177.554 1.405 RESID 40 (F): CA 61.762 61.762 61.317 0.445 RESID 40 (F): CB 39.928 39.928 39.218 0.710 RESID 40 (F): H 8.578 8.578 8.046 0.532 RESID 41 (S): N 114.325 114.325 115.590 -1.265 RESID 41 (S): HA 3.755 3.755 4.040 -0.285 RESID 41 (S): C 177.666 177.666 176.290 1.376 RESID 41 (S): CA 61.842 61.842 61.782 0.060 RESID 41 (S): CB 62.531 62.531 62.972 -0.441 RESID 41 (S): H 8.559 8.559 7.870 0.689 RESID 42 (K): N 121.621 121.621 122.800 -1.179 RESID 42 (K): HA 4.067 4.067 3.910 0.157 RESID 42 (K): C 180.095 180.095 178.579 1.516 RESID 42 (K): CA 59.495 59.495 59.953 -0.458 RESID 42 (K): CB 32.382 32.382 32.407 -0.026 RESID 42 (K): H 7.471 7.471 8.140 -0.669 RESID 43 (K): N 119.163 119.163 117.985 1.178 RESID 43 (K): HA 4.075 4.075 4.107 -0.032 RESID 43 (K): C 181.348 181.348 179.183 2.165 RESID 43 (K): CA 59.098 59.098 58.941 0.157 RESID 43 (K): CB 31.702 31.702 31.916 -0.214 RESID 43 (K): H 7.788 7.788 7.525 0.263 RESID 44 (C): N 117.281 117.281 119.046 -1.765 RESID 44 (C): HA 4.110 4.110 4.291 -0.181 RESID 44 (C): C 177.925 177.925 176.914 1.011 RESID 44 (C): CA 64.320 64.320 63.673 0.647 RESID 44 (C): CB 26.927 26.927 26.777 0.150 RESID 44 (C): H 8.071 8.071 7.903 0.168 RESID 45 (S): N 117.053 117.053 116.463 0.590 RESID 45 (S): HA 4.268 4.268 4.379 -0.111 RESID 45 (S): C 178.326 178.326 176.438 1.888 RESID 45 (S): CA 62.152 62.152 62.130 0.022 RESID 45 (S): CB 62.795 62.795 62.965 -0.170 RESID 45 (S): H 8.387 8.387 8.136 0.251 RESID 46 (E): N 120.506 120.506 120.907 -0.401 RESID 46 (E): HA 4.079 4.079 3.993 0.086 RESID 46 (E): C 180.437 180.437 179.054 1.383 RESID 46 (E): CA 59.298 59.298 59.476 -0.178 RESID 46 (E): CB 29.561 29.561 29.416 0.145 RESID 46 (E): H 7.988 7.988 7.814 0.174 RESID 47 (R): N 119.074 119.074 121.701 -2.627 RESID 47 (R): HA 4.162 4.162 4.064 0.098 RESID 47 (R): C 179.987 179.987 178.888 1.099 RESID 47 (R): CA 58.640 58.640 59.401 -0.761 RESID 47 (R): CB 30.582 30.582 30.395 0.187 RESID 47 (R): H 7.954 7.954 8.028 -0.074 RESID 48 (W): N 120.896 120.896 120.565 0.331 RESID 48 (W): HA 4.356 4.356 4.016 0.340 RESID 48 (W): C 179.340 179.340 177.893 1.447 RESID 48 (W): CA 59.689 59.689 60.129 -0.440 RESID 48 (W): CB 30.744 30.744 29.236 1.508 RESID 48 (W): H 8.721 8.721 8.546 0.175 RESID 49 (K): N 114.334 114.334 115.469 -1.135 RESID 49 (K): HA 4.031 4.031 3.916 0.115 RESID 49 (K): C 179.267 179.267 177.056 2.211 RESID 49 (K): CA 58.932 58.932 58.358 0.575 RESID 49 (K): CB 32.960 32.960 32.527 0.433 RESID 49 (K): H 7.684 7.684 7.937 -0.253 RESID 50 (T): N 106.338 106.338 107.070 -0.732 RESID 50 (T): HA 4.387 4.387 4.345 0.042 RESID 50 (T): C 176.014 176.014 174.109 1.905 RESID 50 (T): CA 61.360 61.360 60.758 0.602 RESID 50 (T): CB 69.777 69.777 69.653 0.124 RESID 50 (T): H 7.414 7.414 7.544 -0.130 RESID 51 (M): N 123.497 123.497 122.187 1.310 RESID 51 (M): HA 4.208 4.208 4.481 -0.273 RESID 51 (M): C 177.029 177.029 174.923 2.106 RESID 51 (M): CA 56.413 56.413 55.476 0.937 RESID 51 (M): CB 35.103 35.103 34.349 0.754 RESID 51 (M): H 7.133 7.133 7.220 -0.087 RESID 52 (S): N 119.527 119.527 118.046 1.481 RESID 52 (S): HA 4.354 4.354 4.321 0.033 RESID 52 (S): C 175.791 175.791 175.361 0.430 RESID 52 (S): CA 57.199 57.199 58.852 -1.653 RESID 52 (S): CB 65.433 65.433 64.179 1.254 RESID 52 (S): H 9.002 9.002 8.378 0.624 RESID 53 (A): N 123.016 123.016 127.695 -4.679 RESID 53 (A): HA 3.919 3.919 3.990 -0.071 RESID 53 (A): C 182.403 182.403 179.324 3.079 RESID 53 (A): CA 55.462 55.462 55.171 0.291 RESID 53 (A): CB 17.818 17.818 18.575 -0.757 RESID 53 (A): H 8.862 8.862 8.862 0.000 RESID 54 (K): N 117.698 117.698 119.371 -1.673 RESID 54 (K): HA 4.057 4.057 4.021 0.036 RESID 54 (K): C 180.752 180.752 178.663 2.089 RESID 54 (K): CA 59.106 59.106 59.507 -0.401 RESID 54 (K): CB 32.398 32.398 31.307 1.091 RESID 54 (K): H 8.254 8.254 8.558 -0.304 RESID 55 (E): N 120.039 120.039 118.243 1.796 RESID 55 (E): HA 4.071 4.071 3.751 0.321 RESID 55 (E): C 179.888 179.888 178.837 1.051 RESID 55 (E): CA 59.121 59.121 59.323 -0.202 RESID 55 (E): CB 30.230 30.230 28.919 1.311 RESID 55 (E): H 7.652 7.652 8.505 -0.853 RESID 56 (K): N 116.710 116.710 119.921 -3.211 RESID 56 (K): HA 4.098 4.098 4.225 -0.127 RESID 56 (K): C 180.132 180.132 179.238 0.894 RESID 56 (K): CA 59.502 59.502 59.625 -0.123 RESID 56 (K): CB 32.855 32.855 32.134 0.721 RESID 56 (K): H 8.115 8.115 7.836 0.279 RESID 57 (G): N 106.706 106.706 106.871 -0.165 RESID 57 (G): C 176.353 176.353 175.738 0.615 RESID 57 (G): CA 47.874 47.874 46.979 0.895 RESID 57 (G): H 7.855 7.855 8.546 -0.691 RESID 58 (K): N 119.114 119.114 122.843 -3.729 RESID 58 (K): HA 4.067 4.067 3.942 0.125 RESID 58 (K): C 179.696 179.696 178.782 0.914 RESID 58 (K): CA 58.964 58.964 59.252 -0.288 RESID 58 (K): CB 31.733 31.733 32.212 -0.479 RESID 58 (K): H 7.865 7.865 7.798 0.067 RESID 59 (F): N 119.468 119.468 117.770 1.698 RESID 59 (F): HA 4.457 4.457 4.479 -0.022 RESID 59 (F): C 179.638 179.638 178.167 1.471 RESID 59 (F): CA 60.845 60.845 60.056 0.789 RESID 59 (F): CB 38.788 38.788 38.517 0.271 RESID 59 (F): H 7.284 7.284 8.142 -0.858 RESID 60 (E): N 121.775 121.775 120.699 1.076 RESID 60 (E): HA 4.442 4.442 3.992 0.450 RESID 60 (E): C 181.322 181.322 178.427 2.895 RESID 60 (E): CA 59.269 59.269 59.762 -0.493 RESID 60 (E): CB 28.860 28.860 29.528 -0.668 RESID 60 (E): H 8.405 8.405 8.781 -0.376 RESID 61 (D): N 120.932 120.932 120.231 0.701 RESID 61 (D): HA 4.446 4.446 4.425 0.021 RESID 61 (D): C 180.889 180.889 178.630 2.259 RESID 61 (D): CA 57.675 57.675 57.258 0.417 RESID 61 (D): CB 39.619 39.619 41.067 -1.448 RESID 61 (D): H 8.607 8.607 8.126 0.481 RESID 62 (M): N 120.526 120.526 118.440 2.086 RESID 62 (M): HA 3.786 3.786 4.176 -0.390 RESID 62 (M): C 179.675 179.675 178.088 1.587 RESID 62 (M): CA 59.350 59.350 58.528 0.822 RESID 62 (M): CB 31.752 31.752 32.715 -0.963 RESID 62 (M): H 7.380 7.380 8.134 -0.754 RESID 63 (A): N 122.909 122.909 122.111 0.798 RESID 63 (A): HA 4.384 4.384 2.824 1.560 RESID 63 (A): C 181.806 181.806 178.630 3.176 RESID 63 (A): CA 55.498 55.498 54.846 0.652 RESID 63 (A): CB 18.506 18.506 18.166 0.340 RESID 63 (A): H 7.993 7.993 8.108 -0.115 RESID 64 (K): N 121.944 121.944 118.452 3.492 RESID 64 (K): HA 4.131 4.131 3.942 0.189 RESID 64 (K): C 180.987 180.987 178.486 2.501 RESID 64 (K): CA 60.097 60.097 59.081 1.016 RESID 64 (K): CB 32.576 32.576 32.071 0.505 RESID 64 (K): H 8.577 8.577 7.671 0.906 RESID 65 (A): N 122.617 122.617 123.002 -0.385 RESID 65 (A): HA 4.297 4.297 4.029 0.268 RESID 65 (A): C 181.878 181.878 179.461 2.417 RESID 65 (A): CA 54.788 54.788 55.052 -0.264 RESID 65 (A): CB 17.725 17.725 18.185 -0.460 RESID 65 (A): H 7.917 7.917 7.426 0.491 RESID 66 (D): N 120.199 120.199 117.908 2.291 RESID 66 (D): HA 4.937 4.937 4.449 0.488 RESID 66 (D): C 178.903 178.903 178.521 0.382 RESID 66 (D): CA 57.464 57.464 57.234 0.230 RESID 66 (D): CB 42.815 42.815 41.134 1.681 RESID 66 (D): H 8.361 8.361 7.588 0.773 RESID 67 (K): N 120.267 120.267 121.059 -0.792 RESID 67 (K): HA 4.066 4.066 4.358 -0.292 RESID 67 (K): C 178.960 178.960 178.617 0.343 RESID 67 (K): CA 59.765 59.765 59.435 0.330 RESID 67 (K): CB 32.476 32.476 32.439 0.037 RESID 67 (K): H 8.212 8.212 8.202 0.010 RESID 68 (A): N 120.487 120.487 120.581 -0.094 RESID 68 (A): HA 4.306 4.306 4.589 -0.283 RESID 68 (A): C 181.468 181.468 179.924 1.544 RESID 68 (A): CA 54.828 54.828 54.296 0.532 RESID 68 (A): CB 17.809 17.809 18.658 -0.849 RESID 68 (A): H 7.467 7.467 7.745 -0.278 RESID 69 (R): N 120.652 120.652 119.794 0.858 RESID 69 (R): HA 4.078 4.078 4.079 -0.001 RESID 69 (R): C 179.224 179.224 178.371 0.853 RESID 69 (R): CA 59.241 59.241 59.187 0.054 RESID 69 (R): CB 27.453 27.453 30.230 -2.777 RESID 69 (R): H 7.961 7.961 8.204 -0.243 RESID 70 (Y): N 121.581 121.581 121.664 -0.083 RESID 70 (Y): HA 3.992 3.992 4.109 -0.117 RESID 70 (Y): C 177.820 177.820 177.464 0.356 RESID 70 (Y): CA 62.371 62.371 61.299 1.072 RESID 70 (Y): CB 39.347 39.347 38.095 1.252 RESID 70 (Y): H 8.593 8.593 8.652 -0.059 RESID 71 (E): N 116.694 116.694 119.008 -2.314 RESID 71 (E): HA 3.779 3.779 3.740 0.039 RESID 71 (E): C 180.547 180.547 179.108 1.439 RESID 71 (E): CA 59.386 59.386 59.325 0.062 RESID 71 (E): CB 29.274 29.274 29.526 -0.252 RESID 71 (E): H 8.430 8.430 7.595 0.835 RESID 72 (R): N 119.041 119.041 117.824 1.217 RESID 72 (R): HA 4.105 4.105 4.107 -0.002 RESID 72 (R): C 180.676 180.676 179.046 1.630 RESID 72 (R): CA 59.398 59.398 58.023 1.375 RESID 72 (R): CB 30.058 30.058 30.009 0.049 RESID 72 (R): H 8.007 8.007 8.233 -0.226 RESID 73 (E): N 119.530 119.530 119.563 -0.033 RESID 73 (E): HA 4.020 4.020 4.264 -0.244 RESID 73 (E): C 180.892 180.892 178.440 2.452 RESID 73 (E): CA 59.356 59.356 58.289 1.067 RESID 73 (E): CB 27.460 27.460 29.362 -1.902 RESID 73 (E): H 8.483 8.483 8.427 0.056 RESID 74 (M): N 117.100 117.100 117.895 -0.795 RESID 74 (M): HA 4.447 4.447 4.427 0.020 RESID 74 (M): C 179.791 179.791 177.228 2.563 RESID 74 (M): CA 55.882 55.882 57.370 -1.488 RESID 74 (M): CB 30.671 30.671 32.508 -1.837 RESID 74 (M): H 8.449 8.449 7.549 0.900 RESID 75 (K): N 118.484 118.484 119.040 -0.556 RESID 75 (K): HA 4.182 4.182 4.106 0.076 RESID 75 (K): C 179.046 179.046 177.963 1.083 RESID 75 (K): CA 58.633 58.633 58.507 0.126 RESID 75 (K): CB 32.531 32.531 32.574 -0.043 RESID 75 (K): H 7.511 7.511 7.639 -0.128 RESID 76 (T): N 106.656 106.656 108.980 -2.324 RESID 76 (T): HA 4.391 4.391 4.384 0.007 RESID 76 (T): C 175.182 175.182 174.407 0.775 RESID 76 (T): CA 61.352 61.352 62.028 -0.676 RESID 76 (T): CB 69.207 69.207 70.214 -1.007 RESID 76 (T): H 7.337 7.337 7.848 -0.511 RESID 77 (Y): N 123.458 123.458 124.442 -0.984 RESID 77 (Y): HA 4.532 4.532 4.502 0.030 RESID 77 (Y): C 175.532 175.532 174.212 1.320 RESID 77 (Y): CA 58.388 58.388 58.724 -0.335 RESID 77 (Y): CB 39.105 39.105 39.367 -0.262 RESID 77 (Y): H 7.495 7.495 7.948 -0.453 RESID 78 (I): N 128.921 128.921 129.679 -0.758 RESID 78 (I): HA 4.289 4.289 4.252 0.037 RESID 78 (I): CA 57.281 57.281 57.205 0.076 RESID 78 (I): CB 39.063 39.063 38.206 0.857 RESID 78 (I): H 7.782 7.782 7.928 -0.146 RESID 79 (P): HA 4.417 4.417 4.270 0.147 RESID 79 (P): CA 61.034 61.034 61.703 -0.669 RESID 79 (P): CB 30.895 30.895 31.315 -0.420 RESID 80 (P): HA 4.408 4.408 4.278 0.130 RESID 80 (P): C 178.001 178.001 176.068 1.933 RESID 80 (P): CA 62.759 62.759 62.862 -0.103 RESID 80 (P): CB 32.112 32.112 32.534 -0.422 RESID 81 (K): N 121.427 121.427 125.212 -3.785 RESID 81 (K): HA 4.276 4.276 4.205 0.071 RESID 81 (K): C 178.331 178.331 176.464 1.867 RESID 81 (K): CA 56.655 56.655 56.295 0.360 RESID 81 (K): CB 33.123 33.123 31.521 1.602 RESID 81 (K): H 8.396 8.396 8.487 -0.091 RESID 82 (G): N 110.760 110.760 112.576 -1.816 RESID 82 (G): C 174.296 174.296 173.172 1.124 RESID 82 (G): CA 45.326 45.326 44.403 0.923 RESID 82 (G): H 8.455 8.455 8.145 0.310 N HA C CA CB H RESID 3 (G): 0.110 ----- 1.293 0.415 ----- 0.620 RESID 4 (D): -0.796 -0.125 ----- 1.323 -1.830 -0.301 RESID 5 (P): ----- -0.152 1.685 0.172 0.369 ----- RESID 6 (K): 1.459 -0.233 1.956 0.546 -0.117 0.656 RESID 7 (K): 1.562 -0.100 ----- 0.292 0.104 0.687 RESID 8 (P): ----- -0.407 0.792 0.792 -1.325 ----- RESID 9 (R): 4.115 -0.183 2.041 -0.487 -0.885 -0.005 RESID 10 (G): 4.245 ----- 1.130 1.001 ----- 1.006 RESID 11 (K): -2.782 -0.186 1.936 0.745 -0.113 -0.430 RESID 12 (M): 4.177 0.065 0.919 -1.429 2.772 1.195 RESID 13 (S): -0.729 0.104 -0.280 0.428 0.984 -0.231 RESID 14 (S): -1.798 0.081 0.809 0.287 -0.379 0.453 RESID 15 (Y): -0.019 -0.029 0.577 0.736 0.591 -0.230 RESID 16 (A): 0.512 -0.219 2.468 1.288 0.286 0.180 RESID 17 (F): -3.313 0.045 3.645 2.315 0.317 -0.344 RESID 18 (F): 3.665 0.555 2.153 -0.131 0.153 -0.634 RESID 19 (V): 4.229 0.150 1.461 1.456 1.170 1.465 RESID 20 (Q): -0.885 0.036 1.460 0.917 1.186 0.110 RESID 21 (T): 1.957 0.157 1.821 1.321 0.271 -0.175 RESID 22 (C): 1.171 -0.271 3.418 1.464 -1.024 1.019 RESID 23 (R): 0.878 0.062 1.334 -0.160 -0.371 0.301 RESID 24 (E): 1.904 0.047 2.279 0.088 -0.217 -0.366 RESID 25 (E): -1.107 0.072 1.604 -0.024 0.347 0.513 RESID 26 (H): 2.153 -0.084 0.982 2.044 1.154 0.060 RESID 27 (K): -2.274 -0.060 0.715 0.132 0.362 0.314 RESID 28 (K): -2.578 -0.107 0.358 0.077 0.392 -0.483 RESID 29 (K): -0.318 -0.097 0.297 -0.474 0.441 -0.534 RESID 30 (H): -1.382 -0.097 ----- -1.240 -0.891 0.413 RESID 31 (P): ----- 0.042 0.734 0.528 -0.372 ----- RESID 32 (D): -0.667 0.234 1.501 -1.017 0.603 -0.297 RESID 33 (A): -0.487 -0.097 2.402 0.932 0.317 0.275 RESID 34 (S): -0.218 -0.174 1.607 0.333 -0.962 0.163 RESID 35 (V): 3.016 -0.428 1.493 0.485 0.024 0.130 RESID 36 (N): 2.444 -0.112 0.152 -0.418 -1.049 0.120 RESID 37 (F): 2.934 -0.143 0.964 1.610 0.358 -0.093 RESID 38 (S): 1.726 -0.228 1.475 0.496 -0.235 0.098 RESID 39 (E): -0.282 -0.047 1.013 -0.330 0.780 -0.706 RESID 40 (F): 1.073 -0.159 1.405 0.445 0.710 0.532 RESID 41 (S): -1.265 -0.285 1.376 0.060 -0.441 0.689 RESID 42 (K): -1.179 0.157 1.516 -0.458 -0.026 -0.669 RESID 43 (K): 1.178 -0.032 2.165 0.157 -0.214 0.263 RESID 44 (C): -1.765 -0.181 1.011 0.647 0.150 0.168 RESID 45 (S): 0.590 -0.111 1.888 0.022 -0.170 0.251 RESID 46 (E): -0.401 0.086 1.383 -0.178 0.145 0.174 RESID 47 (R): -2.627 0.098 1.099 -0.761 0.187 -0.074 RESID 48 (W): 0.331 0.340 1.447 -0.440 1.508 0.175 RESID 49 (K): -1.135 0.115 2.211 0.575 0.433 -0.253 RESID 50 (T): -0.732 0.042 1.905 0.602 0.124 -0.130 RESID 51 (M): 1.310 -0.273 2.106 0.937 0.754 -0.087 RESID 52 (S): 1.481 0.033 0.430 -1.653 1.254 0.624 RESID 53 (A): -4.679 -0.071 3.079 0.291 -0.757 0.000 RESID 54 (K): -1.673 0.036 2.089 -0.401 1.091 -0.304 RESID 55 (E): 1.796 0.321 1.051 -0.202 1.311 -0.853 RESID 56 (K): -3.211 -0.127 0.894 -0.123 0.721 0.279 RESID 57 (G): -0.165 ----- 0.615 0.895 ----- -0.691 RESID 58 (K): -3.729 0.125 0.914 -0.288 -0.479 0.067 RESID 59 (F): 1.698 -0.022 1.471 0.789 0.271 -0.858 RESID 60 (E): 1.076 0.450 2.895 -0.493 -0.668 -0.376 RESID 61 (D): 0.701 0.021 2.259 0.417 -1.448 0.481 RESID 62 (M): 2.086 -0.390 1.587 0.822 -0.963 -0.754 RESID 63 (A): 0.798 1.560 3.176 0.652 0.340 -0.115 RESID 64 (K): 3.492 0.189 2.501 1.016 0.505 0.906 RESID 65 (A): -0.385 0.268 2.417 -0.264 -0.460 0.491 RESID 66 (D): 2.291 0.488 0.382 0.230 1.681 0.773 RESID 67 (K): -0.792 -0.292 0.343 0.330 0.037 0.010 RESID 68 (A): -0.094 -0.283 1.544 0.532 -0.849 -0.278 RESID 69 (R): 0.858 -0.001 0.853 0.054 -2.777 -0.243 RESID 70 (Y): -0.083 -0.117 0.356 1.072 1.252 -0.059 RESID 71 (E): -2.314 0.039 1.439 0.062 -0.252 0.835 RESID 72 (R): 1.217 -0.002 1.630 1.375 0.049 -0.226 RESID 73 (E): -0.033 -0.244 2.452 1.067 -1.902 0.056 RESID 74 (M): -0.795 0.020 2.563 -1.488 -1.837 0.900 RESID 75 (K): -0.556 0.076 1.083 0.126 -0.043 -0.128 RESID 76 (T): -2.324 0.007 0.775 -0.676 -1.007 -0.511 RESID 77 (Y): -0.984 0.030 1.320 -0.335 -0.262 -0.453 RESID 78 (I): -0.758 0.037 ----- 0.076 0.857 -0.146 RESID 79 (P): ----- 0.147 ----- -0.669 -0.420 ----- RESID 80 (P): ----- 0.130 1.933 -0.103 -0.422 ----- RESID 81 (K): -3.785 0.071 1.867 0.360 1.602 -0.091 RESID 82 (G): -1.816 ----- 1.124 0.923 ----- 0.310 DATA CS_STAT_INFO N RMS: 2.001 ppm Count: 76 Average Difference: -0.103 +/- 2.012 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 85 Average Difference: -0.029 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.693 ppm Count: 76 Average Difference: -1.502 +/- 0.788 ppm DATA CS_STAT_INFO CA RMS: 0.811 ppm Count: 81 Average Difference: -0.289 +/- 0.762 ppm DATA CS_STAT_INFO CB RMS: 0.913 ppm Count: 77 Average Difference: -0.033 +/- 0.918 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 76 Average Difference: -0.068 +/- 0.502 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.832 119.832 123.327 -3.495 RESID 2 (K): HA 4.291 4.291 4.647 -0.356 RESID 2 (K): C 178.301 178.301 176.695 1.606 RESID 2 (K): CA 57.039 57.039 55.821 1.218 RESID 2 (K): CB 32.936 32.936 33.687 -0.751 RESID 2 (K): H 8.346 8.346 8.196 0.150 RESID 3 (G): N 110.425 110.425 111.266 -0.841 RESID 3 (G): C 174.723 174.723 174.155 0.568 RESID 3 (G): CA 44.945 44.945 45.391 -0.446 RESID 3 (G): H 8.651 8.651 8.654 -0.003 RESID 4 (D): N 121.097 121.097 122.621 -1.524 RESID 4 (D): HA 4.881 4.881 4.804 0.077 RESID 4 (D): CA 52.310 52.310 52.433 -0.123 RESID 4 (D): CB 41.108 41.108 41.506 -0.398 RESID 4 (D): H 8.144 8.144 8.067 0.077 RESID 5 (P): HA 4.457 4.457 4.609 -0.152 RESID 5 (P): C 178.183 178.183 176.362 1.821 RESID 5 (P): CA 63.501 63.501 63.470 0.031 RESID 5 (P): CB 32.172 32.172 32.090 0.082 RESID 6 (K): N 119.845 119.845 118.520 1.325 RESID 6 (K): HA 4.280 4.280 4.515 -0.235 RESID 6 (K): C 177.086 177.086 176.229 0.857 RESID 6 (K): CA 55.802 55.802 55.624 0.178 RESID 6 (K): CB 32.733 32.733 33.334 -0.600 RESID 6 (K): H 8.351 8.351 8.027 0.324 RESID 7 (K): N 123.314 123.314 121.293 2.021 RESID 7 (K): HA 3.857 3.857 4.783 -0.926 RESID 7 (K): CA 54.542 54.542 54.965 -0.423 RESID 7 (K): CB 32.960 32.960 32.066 0.894 RESID 7 (K): H 7.906 7.906 7.440 0.466 RESID 8 (P): HA 4.237 4.237 4.433 -0.196 RESID 8 (P): C 177.256 177.256 177.470 -0.214 RESID 8 (P): CA 62.899 62.899 63.202 -0.303 RESID 8 (P): CB 31.806 31.806 32.548 -0.742 RESID 9 (R): N 124.175 124.175 120.149 4.026 RESID 9 (R): HA 4.127 4.127 4.163 -0.036 RESID 9 (R): C 178.935 178.935 176.465 2.470 RESID 9 (R): CA 56.593 56.593 58.379 -1.786 RESID 9 (R): CB 30.292 30.292 31.245 -0.953 RESID 9 (R): H 8.914 8.914 8.822 0.092 RESID 10 (G): N 110.777 110.777 106.254 4.523 RESID 10 (G): C 174.366 174.366 172.494 1.872 RESID 10 (G): CA 45.288 45.288 44.600 0.688 RESID 10 (G): H 8.621 8.621 7.935 0.686 RESID 11 (K): N 119.463 119.463 120.217 -0.754 RESID 11 (K): HA 4.083 4.083 4.437 -0.354 RESID 11 (K): C 177.975 177.975 176.361 1.614 RESID 11 (K): CA 56.427 56.427 55.501 0.926 RESID 11 (K): CB 32.051 32.051 32.173 -0.122 RESID 11 (K): H 7.628 7.628 8.376 -0.748 RESID 12 (M): N 124.112 124.112 119.899 4.213 RESID 12 (M): HA 4.389 4.389 4.351 0.038 RESID 12 (M): C 176.746 176.746 175.955 0.791 RESID 12 (M): CA 54.936 54.936 56.066 -1.130 RESID 12 (M): CB 35.098 35.098 33.060 2.038 RESID 12 (M): H 8.969 8.969 7.752 1.217 RESID 13 (S): N 118.524 118.524 115.449 3.075 RESID 13 (S): HA 4.616 4.616 4.565 0.051 RESID 13 (S): C 175.799 175.799 176.184 -0.385 RESID 13 (S): CA 57.056 57.056 57.582 -0.526 RESID 13 (S): CB 65.745 65.745 64.645 1.100 RESID 13 (S): H 8.150 8.150 8.267 -0.117 RESID 14 (S): N 115.999 115.999 118.841 -2.842 RESID 14 (S): HA 4.386 4.386 4.447 -0.061 RESID 14 (S): C 177.317 177.317 176.569 0.748 RESID 14 (S): CA 61.412 61.412 62.162 -0.750 RESID 14 (S): CB 62.444 62.444 63.054 -0.610 RESID 14 (S): H 9.294 9.294 8.996 0.298 RESID 15 (Y): N 121.512 121.512 121.894 -0.382 RESID 15 (Y): HA 2.886 2.886 2.750 0.136 RESID 15 (Y): C 177.310 177.310 177.358 -0.048 RESID 15 (Y): CA 60.365 60.365 60.264 0.101 RESID 15 (Y): CB 38.088 38.088 37.418 0.670 RESID 15 (Y): H 7.913 7.913 8.204 -0.291 RESID 16 (A): N 121.554 121.554 121.395 0.159 RESID 16 (A): HA 3.602 3.602 4.070 -0.468 RESID 16 (A): C 182.068 182.068 179.677 2.391 RESID 16 (A): CA 55.388 55.388 54.569 0.819 RESID 16 (A): CB 18.171 18.171 17.973 0.198 RESID 16 (A): H 7.879 7.879 7.637 0.242 RESID 17 (F): N 116.486 116.486 119.552 -3.066 RESID 17 (F): HA 4.147 4.147 4.170 -0.023 RESID 17 (F): C 180.287 180.287 177.233 3.054 RESID 17 (F): CA 63.688 63.688 62.317 1.371 RESID 17 (F): CB 39.751 39.751 39.103 0.648 RESID 17 (F): H 8.219 8.219 8.243 -0.024 RESID 18 (F): N 124.588 124.588 121.135 3.453 RESID 18 (F): HA 3.728 3.728 3.765 -0.037 RESID 18 (F): C 178.450 178.450 177.257 1.193 RESID 18 (F): CA 60.944 60.944 61.743 -0.799 RESID 18 (F): CB 38.501 38.501 38.298 0.202 RESID 18 (F): H 8.079 8.079 8.836 -0.757 RESID 19 (V): N 122.571 122.571 119.773 2.798 RESID 19 (V): HA 2.999 2.999 3.368 -0.369 RESID 19 (V): C 179.235 179.235 178.174 1.061 RESID 19 (V): CA 67.155 67.155 65.621 1.534 RESID 19 (V): CB 31.265 31.265 31.490 -0.225 RESID 19 (V): H 8.536 8.536 7.542 0.994 RESID 20 (Q): N 118.387 118.387 120.252 -1.865 RESID 20 (Q): HA 3.864 3.864 3.922 -0.058 RESID 20 (Q): C 179.608 179.608 178.177 1.431 RESID 20 (Q): CA 59.599 59.599 59.429 0.170 RESID 20 (Q): CB 28.988 28.988 28.503 0.485 RESID 20 (Q): H 8.130 8.130 8.375 -0.245 RESID 21 (T): N 116.315 116.315 115.701 0.614 RESID 21 (T): HA 4.132 4.132 4.105 0.027 RESID 21 (T): C 178.154 178.154 176.943 1.211 RESID 21 (T): CA 67.176 67.176 66.186 0.990 RESID 21 (T): CB 68.901 68.901 68.899 0.002 RESID 21 (T): H 8.150 8.150 8.621 -0.471 RESID 22 (C): N 120.604 120.604 118.892 1.712 RESID 22 (C): HA 4.118 4.118 4.524 -0.406 RESID 22 (C): C 179.499 179.499 176.674 2.825 RESID 22 (C): CA 63.859 63.859 61.225 2.634 RESID 22 (C): CB 27.007 27.007 27.436 -0.429 RESID 22 (C): H 8.361 8.361 7.658 0.703 RESID 23 (R): N 122.556 122.556 123.179 -0.623 RESID 23 (R): HA 3.756 3.756 3.408 0.348 RESID 23 (R): C 179.433 179.433 178.091 1.342 RESID 23 (R): CA 59.667 59.667 59.178 0.489 RESID 23 (R): CB 29.637 29.637 29.416 0.221 RESID 23 (R): H 8.883 8.883 8.316 0.567 RESID 24 (E): N 120.155 120.155 118.390 1.765 RESID 24 (E): HA 4.041 4.041 4.048 -0.007 RESID 24 (E): C 180.566 180.566 178.466 2.100 RESID 24 (E): CA 59.396 59.396 59.120 0.276 RESID 24 (E): CB 29.272 29.272 29.510 -0.238 RESID 24 (E): H 8.160 8.160 8.494 -0.334 RESID 25 (E): N 119.304 119.304 120.395 -1.091 RESID 25 (E): HA 4.058 4.058 4.042 0.016 RESID 25 (E): C 180.029 180.029 178.398 1.631 RESID 25 (E): CA 59.291 59.291 59.183 0.108 RESID 25 (E): CB 29.647 29.647 29.353 0.294 RESID 25 (E): H 8.262 8.262 7.851 0.411 RESID 26 (H): N 119.771 119.771 116.989 2.782 RESID 26 (H): HA 4.228 4.228 4.429 -0.201 RESID 26 (H): C 178.349 178.349 177.049 1.300 RESID 26 (H): CA 60.870 60.870 58.784 2.086 RESID 26 (H): CB 31.110 31.110 30.061 1.049 RESID 26 (H): H 8.234 8.234 7.978 0.256 RESID 27 (K): N 117.630 117.630 119.894 -2.264 RESID 27 (K): HA 3.978 3.978 4.302 -0.324 RESID 27 (K): C 179.155 179.155 178.116 1.039 RESID 27 (K): CA 58.453 58.453 57.302 1.151 RESID 27 (K): CB 32.390 32.390 31.876 0.514 RESID 27 (K): H 7.984 7.984 7.532 0.452 RESID 28 (K): N 116.168 116.168 118.987 -2.819 RESID 28 (K): HA 3.986 3.986 4.073 -0.087 RESID 28 (K): C 179.462 179.462 178.880 0.582 RESID 28 (K): CA 58.526 58.526 58.931 -0.405 RESID 28 (K): CB 32.611 32.611 32.542 0.069 RESID 28 (K): H 7.496 7.496 8.059 -0.563 RESID 29 (K): N 116.319 116.319 116.527 -0.208 RESID 29 (K): HA 3.979 3.979 4.088 -0.109 RESID 29 (K): C 177.422 177.422 176.572 0.850 RESID 29 (K): CA 57.474 57.474 57.720 -0.246 RESID 29 (K): CB 33.771 33.771 33.450 0.321 RESID 29 (K): H 7.439 7.439 7.534 -0.095 RESID 30 (H): N 115.706 115.706 117.319 -1.613 RESID 30 (H): HA 4.990 4.990 4.870 0.120 RESID 30 (H): CA 52.548 52.548 53.292 -0.744 RESID 30 (H): CB 29.144 29.144 30.458 -1.314 RESID 30 (H): H 8.030 8.030 7.580 0.450 RESID 31 (P): HA 4.501 4.501 4.428 0.073 RESID 31 (P): C 178.605 178.605 177.023 1.582 RESID 31 (P): CA 64.856 64.856 64.193 0.663 RESID 31 (P): CB 31.878 31.878 32.347 -0.469 RESID 32 (D): N 115.547 115.547 116.441 -0.894 RESID 32 (D): HA 4.665 4.665 4.499 0.166 RESID 32 (D): C 176.840 176.840 175.772 1.068 RESID 32 (D): CA 53.745 53.745 54.578 -0.833 RESID 32 (D): CB 40.886 40.886 40.713 0.173 RESID 32 (D): H 8.520 8.520 8.676 -0.156 RESID 33 (A): N 122.453 122.453 123.065 -0.612 RESID 33 (A): HA 4.431 4.431 4.460 -0.029 RESID 33 (A): C 178.778 178.778 176.385 2.393 RESID 33 (A): CA 52.119 52.119 50.966 1.153 RESID 33 (A): CB 20.290 20.290 18.392 1.898 RESID 33 (A): H 7.494 7.494 7.190 0.304 RESID 34 (S): N 117.373 117.373 118.759 -1.386 RESID 34 (S): HA 4.507 4.507 4.439 0.068 RESID 34 (S): C 175.445 175.445 174.839 0.606 RESID 34 (S): CA 57.848 57.848 57.473 0.375 RESID 34 (S): CB 63.625 63.625 63.741 -0.116 RESID 34 (S): H 8.567 8.567 8.157 0.410 RESID 35 (V): N 122.324 122.324 122.817 -0.493 RESID 35 (V): HA 3.983 3.983 4.139 -0.156 RESID 35 (V): C 176.077 176.077 175.202 0.875 RESID 35 (V): CA 61.354 61.354 61.380 -0.026 RESID 35 (V): CB 33.404 33.404 32.113 1.291 RESID 35 (V): H 8.319 8.319 8.145 0.174 RESID 36 (N): N 124.887 124.887 122.927 1.960 RESID 36 (N): HA 4.779 4.779 4.790 -0.011 RESID 36 (N): C 176.712 176.712 176.188 0.524 RESID 36 (N): CA 52.464 52.464 52.399 0.065 RESID 36 (N): CB 38.618 38.618 40.278 -1.660 RESID 36 (N): H 8.656 8.656 8.926 -0.270 RESID 37 (F): N 126.002 126.002 124.937 1.065 RESID 37 (F): HA 4.036 4.036 4.296 -0.260 RESID 37 (F): C 178.625 178.625 177.816 0.809 RESID 37 (F): CA 62.154 62.154 62.319 -0.165 RESID 37 (F): CB 38.985 38.985 39.135 -0.150 RESID 37 (F): H 9.000 9.000 9.231 -0.231 RESID 38 (S): N 116.083 116.083 114.415 1.668 RESID 38 (S): HA 4.109 4.109 4.195 -0.086 RESID 38 (S): C 178.043 178.043 176.287 1.756 RESID 38 (S): CA 62.113 62.113 61.824 0.289 RESID 38 (S): CB 62.362 62.362 62.905 -0.543 RESID 38 (S): H 8.645 8.645 8.178 0.467 RESID 39 (E): N 121.496 121.496 121.593 -0.097 RESID 39 (E): HA 4.062 4.062 4.173 -0.111 RESID 39 (E): C 179.743 179.743 178.668 1.075 RESID 39 (E): CA 58.726 58.726 58.822 -0.096 RESID 39 (E): CB 29.887 29.887 29.145 0.742 RESID 39 (E): H 7.795 7.795 8.328 -0.533 RESID 40 (F): N 121.185 121.185 120.855 0.330 RESID 40 (F): HA 4.036 4.036 4.316 -0.280 RESID 40 (F): C 178.959 178.959 177.411 1.548 RESID 40 (F): CA 61.762 61.762 61.529 0.233 RESID 40 (F): CB 39.928 39.928 40.178 -0.251 RESID 40 (F): H 8.578 8.578 8.541 0.037 RESID 41 (S): N 114.325 114.325 115.331 -1.006 RESID 41 (S): HA 3.755 3.755 4.024 -0.269 RESID 41 (S): C 177.666 177.666 176.512 1.154 RESID 41 (S): CA 61.842 61.842 62.736 -0.894 RESID 41 (S): CB 62.531 62.531 62.882 -0.351 RESID 41 (S): H 8.559 8.559 8.081 0.478 RESID 42 (K): N 121.621 121.621 121.740 -0.119 RESID 42 (K): HA 4.067 4.067 4.076 -0.009 RESID 42 (K): C 180.095 180.095 178.541 1.554 RESID 42 (K): CA 59.495 59.495 59.177 0.318 RESID 42 (K): CB 32.382 32.382 32.422 -0.040 RESID 42 (K): H 7.471 7.471 7.575 -0.104 RESID 43 (K): N 119.163 119.163 117.483 1.680 RESID 43 (K): HA 4.075 4.075 4.174 -0.099 RESID 43 (K): C 181.348 181.348 179.324 2.024 RESID 43 (K): CA 59.098 59.098 59.075 0.023 RESID 43 (K): CB 31.702 31.702 31.556 0.146 RESID 43 (K): H 7.788 7.788 7.461 0.327 RESID 44 (C): N 117.281 117.281 119.229 -1.948 RESID 44 (C): HA 4.110 4.110 4.240 -0.130 RESID 44 (C): C 177.925 177.925 177.342 0.583 RESID 44 (C): CA 64.320 64.320 63.182 1.138 RESID 44 (C): CB 26.927 26.927 26.994 -0.067 RESID 44 (C): H 8.071 8.071 8.295 -0.224 RESID 45 (S): N 117.053 117.053 117.585 -0.532 RESID 45 (S): HA 4.268 4.268 4.459 -0.191 RESID 45 (S): C 178.326 178.326 176.809 1.517 RESID 45 (S): CA 62.152 62.152 62.742 -0.590 RESID 45 (S): CB 62.795 62.795 63.048 -0.253 RESID 45 (S): H 8.387 8.387 8.428 -0.041 RESID 46 (E): N 120.506 120.506 121.469 -0.963 RESID 46 (E): HA 4.079 4.079 4.014 0.065 RESID 46 (E): C 180.437 180.437 178.601 1.836 RESID 46 (E): CA 59.298 59.298 59.208 0.090 RESID 46 (E): CB 29.561 29.561 29.423 0.138 RESID 46 (E): H 7.988 7.988 7.736 0.252 RESID 47 (R): N 119.074 119.074 121.720 -2.646 RESID 47 (R): HA 4.162 4.162 4.057 0.105 RESID 47 (R): C 179.987 179.987 178.760 1.227 RESID 47 (R): CA 58.640 58.640 59.409 -0.769 RESID 47 (R): CB 30.582 30.582 30.421 0.161 RESID 47 (R): H 7.954 7.954 8.156 -0.202 RESID 48 (W): N 120.896 120.896 120.726 0.170 RESID 48 (W): HA 4.356 4.356 3.850 0.506 RESID 48 (W): C 179.340 179.340 177.661 1.679 RESID 48 (W): CA 59.689 59.689 59.693 -0.004 RESID 48 (W): CB 30.744 30.744 28.949 1.795 RESID 48 (W): H 8.721 8.721 8.405 0.316 RESID 49 (K): N 114.334 114.334 115.040 -0.706 RESID 49 (K): HA 4.031 4.031 3.929 0.102 RESID 49 (K): C 179.267 179.267 177.379 1.888 RESID 49 (K): CA 58.932 58.932 58.557 0.375 RESID 49 (K): CB 32.960 32.960 32.367 0.592 RESID 49 (K): H 7.684 7.684 7.541 0.143 RESID 50 (T): N 106.338 106.338 108.269 -1.931 RESID 50 (T): HA 4.387 4.387 4.271 0.116 RESID 50 (T): C 176.014 176.014 174.731 1.283 RESID 50 (T): CA 61.360 61.360 61.403 -0.043 RESID 50 (T): CB 69.777 69.777 69.255 0.522 RESID 50 (T): H 7.414 7.414 7.312 0.102 RESID 51 (M): N 123.497 123.497 121.641 1.856 RESID 51 (M): HA 4.208 4.208 4.400 -0.192 RESID 51 (M): C 177.029 177.029 175.413 1.616 RESID 51 (M): CA 56.413 56.413 55.141 1.272 RESID 51 (M): CB 35.103 35.103 34.295 0.808 RESID 51 (M): H 7.133 7.133 7.318 -0.185 RESID 52 (S): N 119.527 119.527 116.534 2.993 RESID 52 (S): HA 4.354 4.354 4.447 -0.093 RESID 52 (S): C 175.791 175.791 175.211 0.580 RESID 52 (S): CA 57.199 57.199 57.212 -0.013 RESID 52 (S): CB 65.433 65.433 65.239 0.194 RESID 52 (S): H 9.002 9.002 8.562 0.440 RESID 53 (A): N 123.016 123.016 125.009 -1.993 RESID 53 (A): HA 3.919 3.919 3.959 -0.040 RESID 53 (A): C 182.403 182.403 179.239 3.164 RESID 53 (A): CA 55.462 55.462 54.886 0.577 RESID 53 (A): CB 17.818 17.818 18.178 -0.360 RESID 53 (A): H 8.862 8.862 8.722 0.140 RESID 54 (K): N 117.698 117.698 117.482 0.216 RESID 54 (K): HA 4.057 4.057 4.004 0.053 RESID 54 (K): C 180.752 180.752 178.827 1.925 RESID 54 (K): CA 59.106 59.106 59.046 0.060 RESID 54 (K): CB 32.398 32.398 31.687 0.711 RESID 54 (K): H 8.254 8.254 8.474 -0.220 RESID 55 (E): N 120.039 120.039 119.889 0.150 RESID 55 (E): HA 4.071 4.071 4.148 -0.077 RESID 55 (E): C 179.888 179.888 178.980 0.908 RESID 55 (E): CA 59.121 59.121 58.728 0.392 RESID 55 (E): CB 30.230 30.230 29.591 0.639 RESID 55 (E): H 7.652 7.652 7.880 -0.228 RESID 56 (K): N 116.710 116.710 119.781 -3.071 RESID 56 (K): HA 4.098 4.098 4.203 -0.105 RESID 56 (K): C 180.132 180.132 179.172 0.960 RESID 56 (K): CA 59.502 59.502 59.443 0.059 RESID 56 (K): CB 32.855 32.855 32.060 0.795 RESID 56 (K): H 8.115 8.115 8.125 -0.010 RESID 57 (G): N 106.706 106.706 107.292 -0.586 RESID 57 (G): C 176.353 176.353 175.687 0.666 RESID 57 (G): CA 47.874 47.874 47.005 0.869 RESID 57 (G): H 7.855 7.855 8.561 -0.706 RESID 58 (K): N 119.114 119.114 122.484 -3.370 RESID 58 (K): HA 4.067 4.067 4.000 0.067 RESID 58 (K): C 179.696 179.696 178.536 1.160 RESID 58 (K): CA 58.964 58.964 58.891 0.073 RESID 58 (K): CB 31.733 31.733 32.114 -0.381 RESID 58 (K): H 7.865 7.865 7.259 0.606 RESID 59 (F): N 119.468 119.468 116.710 2.758 RESID 59 (F): HA 4.457 4.457 4.465 -0.008 RESID 59 (F): C 179.638 179.638 178.020 1.618 RESID 59 (F): CA 60.845 60.845 61.387 -0.542 RESID 59 (F): CB 38.788 38.788 38.972 -0.184 RESID 59 (F): H 7.284 7.284 7.686 -0.402 RESID 60 (E): N 121.775 121.775 121.249 0.526 RESID 60 (E): HA 4.442 4.442 4.058 0.384 RESID 60 (E): C 181.322 181.322 178.389 2.933 RESID 60 (E): CA 59.269 59.269 59.057 0.212 RESID 60 (E): CB 28.860 28.860 29.760 -0.900 RESID 60 (E): H 8.405 8.405 8.435 -0.030 RESID 61 (D): N 120.932 120.932 120.877 0.055 RESID 61 (D): HA 4.446 4.446 4.356 0.090 RESID 61 (D): C 180.889 180.889 178.496 2.393 RESID 61 (D): CA 57.675 57.675 57.358 0.317 RESID 61 (D): CB 39.619 39.619 40.899 -1.280 RESID 61 (D): H 8.607 8.607 8.098 0.509 RESID 62 (M): N 120.526 120.526 116.508 4.018 RESID 62 (M): HA 3.786 3.786 4.224 -0.438 RESID 62 (M): C 179.675 179.675 177.837 1.838 RESID 62 (M): CA 59.350 59.350 58.642 0.708 RESID 62 (M): CB 31.752 31.752 32.380 -0.628 RESID 62 (M): H 7.380 7.380 8.166 -0.786 RESID 63 (A): N 122.909 122.909 123.125 -0.216 RESID 63 (A): HA 4.384 4.384 2.689 1.695 RESID 63 (A): C 181.806 181.806 178.908 2.898 RESID 63 (A): CA 55.498 55.498 54.292 1.206 RESID 63 (A): CB 18.506 18.506 18.221 0.285 RESID 63 (A): H 7.993 7.993 7.321 0.672 RESID 64 (K): N 121.944 121.944 118.432 3.512 RESID 64 (K): HA 4.131 4.131 4.057 0.074 RESID 64 (K): C 180.987 180.987 178.667 2.320 RESID 64 (K): CA 60.097 60.097 58.846 1.251 RESID 64 (K): CB 32.576 32.576 32.323 0.253 RESID 64 (K): H 8.577 8.577 8.058 0.519 RESID 65 (A): N 122.617 122.617 122.728 -0.111 RESID 65 (A): HA 4.297 4.297 3.998 0.299 RESID 65 (A): C 181.878 181.878 178.907 2.971 RESID 65 (A): CA 54.788 54.788 55.405 -0.617 RESID 65 (A): CB 17.725 17.725 18.405 -0.680 RESID 65 (A): H 7.917 7.917 8.409 -0.492 RESID 66 (D): N 120.199 120.199 118.635 1.564 RESID 66 (D): HA 4.937 4.937 4.494 0.443 RESID 66 (D): C 178.903 178.903 178.414 0.489 RESID 66 (D): CA 57.464 57.464 57.347 0.117 RESID 66 (D): CB 42.815 42.815 41.227 1.588 RESID 66 (D): H 8.361 8.361 7.682 0.679 RESID 67 (K): N 120.267 120.267 120.703 -0.436 RESID 67 (K): HA 4.066 4.066 4.015 0.051 RESID 67 (K): C 178.960 178.960 178.260 0.700 RESID 67 (K): CA 59.765 59.765 59.072 0.694 RESID 67 (K): CB 32.476 32.476 31.922 0.554 RESID 67 (K): H 8.212 8.212 8.154 0.058 RESID 68 (A): N 120.487 120.487 121.002 -0.515 RESID 68 (A): HA 4.306 4.306 4.167 0.139 RESID 68 (A): C 181.468 181.468 179.902 1.566 RESID 68 (A): CA 54.828 54.828 55.030 -0.202 RESID 68 (A): CB 17.809 17.809 18.249 -0.440 RESID 68 (A): H 7.467 7.467 7.654 -0.187 RESID 69 (R): N 120.652 120.652 120.151 0.501 RESID 69 (R): HA 4.078 4.078 4.072 0.006 RESID 69 (R): C 179.224 179.224 178.028 1.196 RESID 69 (R): CA 59.241 59.241 58.281 0.960 RESID 69 (R): CB 27.453 27.453 29.730 -2.277 RESID 69 (R): H 7.961 7.961 7.913 0.048 RESID 70 (Y): N 121.581 121.581 120.919 0.662 RESID 70 (Y): HA 3.992 3.992 4.108 -0.116 RESID 70 (Y): C 177.820 177.820 177.832 -0.012 RESID 70 (Y): CA 62.371 62.371 62.162 0.209 RESID 70 (Y): CB 39.347 39.347 38.451 0.896 RESID 70 (Y): H 8.593 8.593 9.043 -0.450 RESID 71 (E): N 116.694 116.694 118.292 -1.598 RESID 71 (E): HA 3.779 3.779 4.025 -0.246 RESID 71 (E): C 180.547 180.547 179.541 1.006 RESID 71 (E): CA 59.386 59.386 59.699 -0.312 RESID 71 (E): CB 29.274 29.274 29.168 0.106 RESID 71 (E): H 8.430 8.430 8.353 0.077 RESID 72 (R): N 119.041 119.041 117.977 1.064 RESID 72 (R): HA 4.105 4.105 4.154 -0.049 RESID 72 (R): C 180.676 180.676 178.952 1.724 RESID 72 (R): CA 59.398 59.398 57.301 2.097 RESID 72 (R): CB 30.058 30.058 29.791 0.267 RESID 72 (R): H 8.007 8.007 7.965 0.042 RESID 73 (E): N 119.530 119.530 121.131 -1.601 RESID 73 (E): HA 4.020 4.020 4.118 -0.098 RESID 73 (E): C 180.892 180.892 178.941 1.951 RESID 73 (E): CA 59.356 59.356 59.207 0.149 RESID 73 (E): CB 27.460 27.460 29.398 -1.938 RESID 73 (E): H 8.483 8.483 8.497 -0.014 RESID 74 (M): N 117.100 117.100 115.828 1.272 RESID 74 (M): HA 4.447 4.447 4.381 0.066 RESID 74 (M): C 179.791 179.791 177.943 1.848 RESID 74 (M): CA 55.882 55.882 55.912 -0.030 RESID 74 (M): CB 30.671 30.671 31.800 -1.129 RESID 74 (M): H 8.449 8.449 8.209 0.240 RESID 75 (K): N 118.484 118.484 116.767 1.717 RESID 75 (K): HA 4.182 4.182 4.231 -0.049 RESID 75 (K): C 179.046 179.046 177.535 1.511 RESID 75 (K): CA 58.633 58.633 57.814 0.819 RESID 75 (K): CB 32.531 32.531 32.598 -0.067 RESID 75 (K): H 7.511 7.511 7.704 -0.193 RESID 76 (T): N 106.656 106.656 112.575 -5.919 RESID 76 (T): HA 4.391 4.391 4.337 0.054 RESID 76 (T): C 175.182 175.182 174.886 0.296 RESID 76 (T): CA 61.352 61.352 62.057 -0.705 RESID 76 (T): CB 69.207 69.207 70.903 -1.696 RESID 76 (T): H 7.337 7.337 7.547 -0.210 RESID 77 (Y): N 123.458 123.458 122.472 0.986 RESID 77 (Y): HA 4.532 4.532 4.181 0.351 RESID 77 (Y): C 175.532 175.532 174.463 1.069 RESID 77 (Y): CA 58.388 58.388 58.930 -0.542 RESID 77 (Y): CB 39.105 39.105 38.062 1.044 RESID 77 (Y): H 7.495 7.495 8.376 -0.881 RESID 78 (I): N 128.921 128.921 129.265 -0.344 RESID 78 (I): HA 4.289 4.289 4.347 -0.058 RESID 78 (I): CA 57.281 57.281 58.160 -0.879 RESID 78 (I): CB 39.063 39.063 37.959 1.104 RESID 78 (I): H 7.782 7.782 8.040 -0.258 RESID 79 (P): HA 4.417 4.417 4.667 -0.250 RESID 79 (P): CA 61.034 61.034 61.100 -0.066 RESID 79 (P): CB 30.895 30.895 31.326 -0.430 RESID 80 (P): HA 4.408 4.408 4.433 -0.025 RESID 80 (P): C 178.001 178.001 176.953 1.048 RESID 80 (P): CA 62.759 62.759 62.248 0.511 RESID 80 (P): CB 32.112 32.112 32.720 -0.608 RESID 81 (K): N 121.427 121.427 120.658 0.769 RESID 81 (K): HA 4.276 4.276 4.304 -0.028 RESID 81 (K): C 178.331 178.331 176.211 2.120 RESID 81 (K): CA 56.655 56.655 56.547 0.108 RESID 81 (K): CB 33.123 33.123 30.412 2.711 RESID 81 (K): H 8.396 8.396 8.490 -0.094 RESID 82 (G): N 110.760 110.760 111.663 -0.903 RESID 82 (G): C 174.296 174.296 173.339 0.957 RESID 82 (G): CA 45.326 45.326 45.212 0.113 RESID 82 (G): H 8.455 8.455 8.163 0.292 N HA C CA CB H RESID 3 (G): -0.841 ----- 0.568 -0.446 ----- -0.003 RESID 4 (D): -1.524 0.077 ----- -0.123 -0.398 0.077 RESID 5 (P): ----- -0.152 1.821 0.031 0.082 ----- RESID 6 (K): 1.325 -0.235 0.857 0.178 -0.600 0.324 RESID 7 (K): 2.021 -0.926 ----- -0.423 0.894 0.466 RESID 8 (P): ----- -0.196 -0.214 -0.303 -0.742 ----- RESID 9 (R): 4.026 -0.036 2.470 -1.786 -0.953 0.092 RESID 10 (G): 4.523 ----- 1.872 0.688 ----- 0.686 RESID 11 (K): -0.754 -0.354 1.614 0.926 -0.122 -0.748 RESID 12 (M): 4.213 0.038 0.791 -1.130 2.038 1.217 RESID 13 (S): 3.075 0.051 -0.385 -0.526 1.100 -0.117 RESID 14 (S): -2.842 -0.061 0.748 -0.750 -0.610 0.298 RESID 15 (Y): -0.382 0.136 -0.048 0.101 0.670 -0.291 RESID 16 (A): 0.159 -0.468 2.391 0.819 0.198 0.242 RESID 17 (F): -3.066 -0.023 3.054 1.371 0.648 -0.024 RESID 18 (F): 3.453 -0.037 1.193 -0.799 0.202 -0.757 RESID 19 (V): 2.798 -0.369 1.061 1.534 -0.225 0.994 RESID 20 (Q): -1.865 -0.058 1.431 0.170 0.485 -0.245 RESID 21 (T): 0.614 0.027 1.211 0.990 0.002 -0.471 RESID 22 (C): 1.712 -0.406 2.825 2.634 -0.429 0.703 RESID 23 (R): -0.623 0.348 1.342 0.489 0.221 0.567 RESID 24 (E): 1.765 -0.007 2.100 0.276 -0.238 -0.334 RESID 25 (E): -1.091 0.016 1.631 0.108 0.294 0.411 RESID 26 (H): 2.782 -0.201 1.300 2.086 1.049 0.256 RESID 27 (K): -2.264 -0.324 1.039 1.151 0.514 0.452 RESID 28 (K): -2.819 -0.087 0.582 -0.405 0.069 -0.563 RESID 29 (K): -0.208 -0.109 0.850 -0.246 0.321 -0.095 RESID 30 (H): -1.613 0.120 ----- -0.744 -1.314 0.450 RESID 31 (P): ----- 0.073 1.582 0.663 -0.469 ----- RESID 32 (D): -0.894 0.166 1.068 -0.833 0.173 -0.156 RESID 33 (A): -0.612 -0.029 2.393 1.153 1.898 0.304 RESID 34 (S): -1.386 0.068 0.606 0.375 -0.116 0.410 RESID 35 (V): -0.493 -0.156 0.875 -0.026 1.291 0.174 RESID 36 (N): 1.960 -0.011 0.524 0.065 -1.660 -0.270 RESID 37 (F): 1.065 -0.260 0.809 -0.165 -0.150 -0.231 RESID 38 (S): 1.668 -0.086 1.756 0.289 -0.543 0.467 RESID 39 (E): -0.097 -0.111 1.075 -0.096 0.742 -0.533 RESID 40 (F): 0.330 -0.280 1.548 0.233 -0.251 0.037 RESID 41 (S): -1.006 -0.269 1.154 -0.894 -0.351 0.478 RESID 42 (K): -0.119 -0.009 1.554 0.318 -0.040 -0.104 RESID 43 (K): 1.680 -0.099 2.024 0.023 0.146 0.327 RESID 44 (C): -1.948 -0.130 0.583 1.138 -0.067 -0.224 RESID 45 (S): -0.532 -0.191 1.517 -0.590 -0.253 -0.041 RESID 46 (E): -0.963 0.065 1.836 0.090 0.138 0.252 RESID 47 (R): -2.646 0.105 1.227 -0.769 0.161 -0.202 RESID 48 (W): 0.170 0.506 1.679 -0.004 1.795 0.316 RESID 49 (K): -0.706 0.102 1.888 0.375 0.592 0.143 RESID 50 (T): -1.931 0.116 1.283 -0.043 0.522 0.102 RESID 51 (M): 1.856 -0.192 1.616 1.272 0.808 -0.185 RESID 52 (S): 2.993 -0.093 0.580 -0.013 0.194 0.440 RESID 53 (A): -1.993 -0.040 3.164 0.577 -0.360 0.140 RESID 54 (K): 0.216 0.053 1.925 0.060 0.711 -0.220 RESID 55 (E): 0.150 -0.077 0.908 0.392 0.639 -0.228 RESID 56 (K): -3.071 -0.105 0.960 0.059 0.795 -0.010 RESID 57 (G): -0.586 ----- 0.666 0.869 ----- -0.706 RESID 58 (K): -3.370 0.067 1.160 0.073 -0.381 0.606 RESID 59 (F): 2.758 -0.008 1.618 -0.542 -0.184 -0.402 RESID 60 (E): 0.526 0.384 2.933 0.212 -0.900 -0.030 RESID 61 (D): 0.055 0.090 2.393 0.317 -1.280 0.509 RESID 62 (M): 4.018 -0.438 1.838 0.708 -0.628 -0.786 RESID 63 (A): -0.216 1.695 2.898 1.206 0.285 0.672 RESID 64 (K): 3.512 0.074 2.320 1.251 0.253 0.519 RESID 65 (A): -0.111 0.299 2.971 -0.617 -0.680 -0.492 RESID 66 (D): 1.564 0.443 0.489 0.117 1.588 0.679 RESID 67 (K): -0.436 0.051 0.700 0.694 0.554 0.058 RESID 68 (A): -0.515 0.139 1.566 -0.202 -0.440 -0.187 RESID 69 (R): 0.501 0.006 1.196 0.960 -2.277 0.048 RESID 70 (Y): 0.662 -0.116 -0.012 0.209 0.896 -0.450 RESID 71 (E): -1.598 -0.246 1.006 -0.312 0.106 0.077 RESID 72 (R): 1.064 -0.049 1.724 2.097 0.267 0.042 RESID 73 (E): -1.601 -0.098 1.951 0.149 -1.938 -0.014 RESID 74 (M): 1.272 0.066 1.848 -0.030 -1.129 0.240 RESID 75 (K): 1.717 -0.049 1.511 0.819 -0.067 -0.193 RESID 76 (T): -5.919 0.054 0.296 -0.705 -1.696 -0.210 RESID 77 (Y): 0.986 0.351 1.069 -0.542 1.044 -0.881 RESID 78 (I): -0.344 -0.058 ----- -0.879 1.104 -0.258 RESID 79 (P): ----- -0.250 ----- -0.066 -0.430 ----- RESID 80 (P): ----- -0.025 1.048 0.511 -0.608 ----- RESID 81 (K): 0.769 -0.028 2.120 0.108 2.711 -0.094 RESID 82 (G): -0.903 ----- 0.957 0.113 ----- 0.292 DATA CS_STAT_INFO N RMS: 2.036 ppm Count: 76 Average Difference: -0.087 +/- 2.048 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 85 Average Difference: 0.026 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.593 ppm Count: 76 Average Difference: -1.396 +/- 0.771 ppm DATA CS_STAT_INFO CA RMS: 0.791 ppm Count: 81 Average Difference: -0.213 +/- 0.767 ppm DATA CS_STAT_INFO CB RMS: 0.886 ppm Count: 77 Average Difference: -0.064 +/- 0.889 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 76 Average Difference: -0.052 +/- 0.420 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.832 119.832 120.454 -0.622 RESID 2 (K): HA 4.291 4.291 4.442 -0.151 RESID 2 (K): C 178.301 178.301 177.687 0.614 RESID 2 (K): CA 57.039 57.039 56.645 0.394 RESID 2 (K): CB 32.936 32.936 33.016 -0.079 RESID 2 (K): H 8.346 8.346 8.413 -0.067 RESID 3 (G): N 110.425 110.425 108.441 1.984 RESID 3 (G): C 174.723 174.723 173.324 1.399 RESID 3 (G): CA 44.945 44.945 44.671 0.274 RESID 3 (G): H 8.651 8.651 8.012 0.639 RESID 4 (D): N 121.097 121.097 120.105 0.992 RESID 4 (D): HA 4.881 4.881 4.895 -0.014 RESID 4 (D): CA 52.310 52.310 52.707 -0.397 RESID 4 (D): CB 41.108 41.108 43.915 -2.807 RESID 4 (D): H 8.144 8.144 8.136 0.008 RESID 5 (P): HA 4.457 4.457 4.466 -0.009 RESID 5 (P): C 178.183 178.183 176.405 1.778 RESID 5 (P): CA 63.501 63.501 63.510 -0.009 RESID 5 (P): CB 32.172 32.172 31.980 0.192 RESID 6 (K): N 119.845 119.845 116.955 2.890 RESID 6 (K): HA 4.280 4.280 4.300 -0.020 RESID 6 (K): C 177.086 177.086 175.372 1.714 RESID 6 (K): CA 55.802 55.802 54.848 0.954 RESID 6 (K): CB 32.733 32.733 32.144 0.589 RESID 6 (K): H 8.351 8.351 8.083 0.268 RESID 7 (K): N 123.314 123.314 121.695 1.619 RESID 7 (K): HA 3.857 3.857 4.321 -0.464 RESID 7 (K): CA 54.542 54.542 53.286 1.256 RESID 7 (K): CB 32.960 32.960 32.876 0.084 RESID 7 (K): H 7.906 7.906 7.096 0.810 RESID 8 (P): HA 4.237 4.237 4.563 -0.326 RESID 8 (P): C 177.256 177.256 176.809 0.447 RESID 8 (P): CA 62.899 62.899 62.394 0.505 RESID 8 (P): CB 31.806 31.806 32.638 -0.832 RESID 9 (R): N 124.175 124.175 120.805 3.370 RESID 9 (R): HA 4.127 4.127 4.129 -0.002 RESID 9 (R): C 178.935 178.935 176.690 2.245 RESID 9 (R): CA 56.593 56.593 57.744 -1.151 RESID 9 (R): CB 30.292 30.292 30.743 -0.451 RESID 9 (R): H 8.914 8.914 8.690 0.224 RESID 10 (G): N 110.777 110.777 105.291 5.486 RESID 10 (G): C 174.366 174.366 172.905 1.461 RESID 10 (G): CA 45.288 45.288 44.236 1.052 RESID 10 (G): H 8.621 8.621 8.218 0.403 RESID 11 (K): N 119.463 119.463 120.386 -0.923 RESID 11 (K): HA 4.083 4.083 4.376 -0.293 RESID 11 (K): C 177.975 177.975 176.334 1.641 RESID 11 (K): CA 56.427 56.427 54.950 1.477 RESID 11 (K): CB 32.051 32.051 32.798 -0.747 RESID 11 (K): H 7.628 7.628 8.152 -0.524 RESID 12 (M): N 124.112 124.112 121.549 2.563 RESID 12 (M): HA 4.389 4.389 4.182 0.207 RESID 12 (M): C 176.746 176.746 175.618 1.128 RESID 12 (M): CA 54.936 54.936 56.639 -1.703 RESID 12 (M): CB 35.098 35.098 33.035 2.063 RESID 12 (M): H 8.969 8.969 8.066 0.903 RESID 13 (S): N 118.524 118.524 117.926 0.598 RESID 13 (S): HA 4.616 4.616 4.470 0.146 RESID 13 (S): C 175.799 175.799 175.906 -0.107 RESID 13 (S): CA 57.056 57.056 58.772 -1.716 RESID 13 (S): CB 65.745 65.745 64.163 1.582 RESID 13 (S): H 8.150 8.150 8.230 -0.080 RESID 14 (S): N 115.999 115.999 118.315 -2.316 RESID 14 (S): HA 4.386 4.386 4.435 -0.049 RESID 14 (S): C 177.317 177.317 176.398 0.919 RESID 14 (S): CA 61.412 61.412 61.176 0.236 RESID 14 (S): CB 62.444 62.444 63.110 -0.666 RESID 14 (S): H 9.294 9.294 8.838 0.456 RESID 15 (Y): N 121.512 121.512 122.625 -1.113 RESID 15 (Y): HA 2.886 2.886 2.514 0.372 RESID 15 (Y): C 177.310 177.310 177.119 0.191 RESID 15 (Y): CA 60.365 60.365 59.299 1.066 RESID 15 (Y): CB 38.088 38.088 37.403 0.685 RESID 15 (Y): H 7.913 7.913 8.115 -0.202 RESID 16 (A): N 121.554 121.554 121.181 0.373 RESID 16 (A): HA 3.602 3.602 3.940 -0.338 RESID 16 (A): C 182.068 182.068 179.691 2.377 RESID 16 (A): CA 55.388 55.388 54.412 0.976 RESID 16 (A): CB 18.171 18.171 17.859 0.312 RESID 16 (A): H 7.879 7.879 7.536 0.343 RESID 17 (F): N 116.486 116.486 120.174 -3.688 RESID 17 (F): HA 4.147 4.147 4.196 -0.049 RESID 17 (F): C 180.287 180.287 176.970 3.317 RESID 17 (F): CA 63.688 63.688 61.272 2.416 RESID 17 (F): CB 39.751 39.751 39.146 0.605 RESID 17 (F): H 8.219 8.219 8.644 -0.425 RESID 18 (F): N 124.588 124.588 120.916 3.672 RESID 18 (F): HA 3.728 3.728 3.581 0.147 RESID 18 (F): C 178.450 178.450 176.745 1.705 RESID 18 (F): CA 60.944 60.944 61.886 -0.942 RESID 18 (F): CB 38.501 38.501 38.371 0.130 RESID 18 (F): H 8.079 8.079 8.693 -0.614 RESID 19 (V): N 122.571 122.571 118.549 4.022 RESID 19 (V): HA 2.999 2.999 3.307 -0.308 RESID 19 (V): C 179.235 179.235 177.614 1.621 RESID 19 (V): CA 67.155 67.155 66.140 1.015 RESID 19 (V): CB 31.265 31.265 31.134 0.130 RESID 19 (V): H 8.536 8.536 7.297 1.239 RESID 20 (Q): N 118.387 118.387 120.299 -1.912 RESID 20 (Q): HA 3.864 3.864 3.792 0.072 RESID 20 (Q): C 179.608 179.608 177.942 1.666 RESID 20 (Q): CA 59.599 59.599 59.618 -0.019 RESID 20 (Q): CB 28.988 28.988 28.326 0.662 RESID 20 (Q): H 8.130 8.130 8.367 -0.237 RESID 21 (T): N 116.315 116.315 115.367 0.948 RESID 21 (T): HA 4.132 4.132 4.029 0.103 RESID 21 (T): C 178.154 178.154 177.054 1.100 RESID 21 (T): CA 67.176 67.176 66.052 1.124 RESID 21 (T): CB 68.901 68.901 68.720 0.181 RESID 21 (T): H 8.150 8.150 8.098 0.052 RESID 22 (C): N 120.604 120.604 119.752 0.852 RESID 22 (C): HA 4.118 4.118 4.233 -0.115 RESID 22 (C): C 179.499 179.499 176.612 2.887 RESID 22 (C): CA 63.859 63.859 63.602 0.257 RESID 22 (C): CB 27.007 27.007 27.654 -0.647 RESID 22 (C): H 8.361 8.361 7.499 0.862 RESID 23 (R): N 122.556 122.556 121.367 1.189 RESID 23 (R): HA 3.756 3.756 3.755 0.001 RESID 23 (R): C 179.433 179.433 177.919 1.514 RESID 23 (R): CA 59.667 59.667 59.468 0.199 RESID 23 (R): CB 29.637 29.637 29.955 -0.318 RESID 23 (R): H 8.883 8.883 8.475 0.408 RESID 24 (E): N 120.155 120.155 118.594 1.561 RESID 24 (E): HA 4.041 4.041 4.068 -0.027 RESID 24 (E): C 180.566 180.566 178.729 1.837 RESID 24 (E): CA 59.396 59.396 59.417 -0.021 RESID 24 (E): CB 29.272 29.272 29.626 -0.354 RESID 24 (E): H 8.160 8.160 8.638 -0.478 RESID 25 (E): N 119.304 119.304 119.140 0.164 RESID 25 (E): HA 4.058 4.058 3.967 0.091 RESID 25 (E): C 180.029 180.029 178.609 1.420 RESID 25 (E): CA 59.291 59.291 59.381 -0.090 RESID 25 (E): CB 29.647 29.647 29.469 0.178 RESID 25 (E): H 8.262 8.262 7.722 0.540 RESID 26 (H): N 119.771 119.771 118.510 1.261 RESID 26 (H): HA 4.228 4.228 4.339 -0.111 RESID 26 (H): C 178.349 178.349 177.237 1.112 RESID 26 (H): CA 60.870 60.870 59.445 1.425 RESID 26 (H): CB 31.110 31.110 29.895 1.215 RESID 26 (H): H 8.234 8.234 7.715 0.519 RESID 27 (K): N 117.630 117.630 118.808 -1.178 RESID 27 (K): HA 3.978 3.978 4.291 -0.313 RESID 27 (K): C 179.155 179.155 178.756 0.399 RESID 27 (K): CA 58.453 58.453 57.657 0.796 RESID 27 (K): CB 32.390 32.390 32.173 0.217 RESID 27 (K): H 7.984 7.984 7.641 0.343 RESID 28 (K): N 116.168 116.168 119.510 -3.342 RESID 28 (K): HA 3.986 3.986 4.060 -0.074 RESID 28 (K): C 179.462 179.462 178.964 0.498 RESID 28 (K): CA 58.526 58.526 58.875 -0.349 RESID 28 (K): CB 32.611 32.611 32.514 0.097 RESID 28 (K): H 7.496 7.496 8.126 -0.630 RESID 29 (K): N 116.319 116.319 116.177 0.142 RESID 29 (K): HA 3.979 3.979 4.075 -0.096 RESID 29 (K): C 177.422 177.422 176.458 0.964 RESID 29 (K): CA 57.474 57.474 57.406 0.068 RESID 29 (K): CB 33.771 33.771 33.536 0.235 RESID 29 (K): H 7.439 7.439 7.848 -0.409 RESID 30 (H): N 115.706 115.706 116.996 -1.290 RESID 30 (H): HA 4.990 4.990 4.869 0.121 RESID 30 (H): CA 52.548 52.548 53.179 -0.631 RESID 30 (H): CB 29.144 29.144 30.418 -1.274 RESID 30 (H): H 8.030 8.030 7.500 0.530 RESID 31 (P): HA 4.501 4.501 4.408 0.093 RESID 31 (P): C 178.605 178.605 178.252 0.353 RESID 31 (P): CA 64.856 64.856 64.746 0.110 RESID 31 (P): CB 31.878 31.878 32.295 -0.417 RESID 32 (D): N 115.547 115.547 116.817 -1.270 RESID 32 (D): HA 4.665 4.665 4.382 0.283 RESID 32 (D): C 176.840 176.840 175.496 1.344 RESID 32 (D): CA 53.745 53.745 56.107 -2.362 RESID 32 (D): CB 40.886 40.886 40.517 0.369 RESID 32 (D): H 8.520 8.520 8.726 -0.206 RESID 33 (A): N 122.453 122.453 123.357 -0.904 RESID 33 (A): HA 4.431 4.431 4.435 -0.004 RESID 33 (A): C 178.778 178.778 177.098 1.680 RESID 33 (A): CA 52.119 52.119 51.856 0.263 RESID 33 (A): CB 20.290 20.290 18.922 1.368 RESID 33 (A): H 7.494 7.494 7.170 0.324 RESID 34 (S): N 117.373 117.373 120.111 -2.738 RESID 34 (S): HA 4.507 4.507 4.672 -0.165 RESID 34 (S): C 175.445 175.445 174.387 1.058 RESID 34 (S): CA 57.848 57.848 58.308 -0.460 RESID 34 (S): CB 63.625 63.625 64.250 -0.625 RESID 34 (S): H 8.567 8.567 8.347 0.220 RESID 35 (V): N 122.324 122.324 120.018 2.306 RESID 35 (V): HA 3.983 3.983 4.328 -0.345 RESID 35 (V): C 176.077 176.077 175.404 0.673 RESID 35 (V): CA 61.354 61.354 61.308 0.046 RESID 35 (V): CB 33.404 33.404 32.834 0.570 RESID 35 (V): H 8.319 8.319 8.184 0.135 RESID 36 (N): N 124.887 124.887 121.407 3.480 RESID 36 (N): HA 4.779 4.779 4.909 -0.130 RESID 36 (N): C 176.712 176.712 175.622 1.090 RESID 36 (N): CA 52.464 52.464 52.888 -0.423 RESID 36 (N): CB 38.618 38.618 39.399 -0.781 RESID 36 (N): H 8.656 8.656 8.460 0.196 RESID 37 (F): N 126.002 126.002 127.253 -1.251 RESID 37 (F): HA 4.036 4.036 4.098 -0.062 RESID 37 (F): C 178.625 178.625 176.910 1.715 RESID 37 (F): CA 62.154 62.154 61.538 0.616 RESID 37 (F): CB 38.985 38.985 39.238 -0.253 RESID 37 (F): H 9.000 9.000 9.146 -0.146 RESID 38 (S): N 116.083 116.083 113.724 2.359 RESID 38 (S): HA 4.109 4.109 3.892 0.217 RESID 38 (S): C 178.043 178.043 176.798 1.245 RESID 38 (S): CA 62.113 62.113 61.737 0.376 RESID 38 (S): CB 62.362 62.362 61.913 0.449 RESID 38 (S): H 8.645 8.645 8.505 0.140 RESID 39 (E): N 121.496 121.496 121.750 -0.254 RESID 39 (E): HA 4.062 4.062 4.118 -0.056 RESID 39 (E): C 179.743 179.743 178.773 0.970 RESID 39 (E): CA 58.726 58.726 58.840 -0.114 RESID 39 (E): CB 29.887 29.887 29.196 0.691 RESID 39 (E): H 7.795 7.795 8.344 -0.549 RESID 40 (F): N 121.185 121.185 121.667 -0.482 RESID 40 (F): HA 4.036 4.036 4.145 -0.109 RESID 40 (F): C 178.959 178.959 177.533 1.426 RESID 40 (F): CA 61.762 61.762 61.997 -0.235 RESID 40 (F): CB 39.928 39.928 39.330 0.598 RESID 40 (F): H 8.578 8.578 8.872 -0.294 RESID 41 (S): N 114.325 114.325 114.823 -0.498 RESID 41 (S): HA 3.755 3.755 3.985 -0.230 RESID 41 (S): C 177.666 177.666 176.238 1.428 RESID 41 (S): CA 61.842 61.842 62.155 -0.313 RESID 41 (S): CB 62.531 62.531 62.709 -0.178 RESID 41 (S): H 8.559 8.559 8.152 0.407 RESID 42 (K): N 121.621 121.621 122.427 -0.806 RESID 42 (K): HA 4.067 4.067 3.972 0.095 RESID 42 (K): C 180.095 180.095 179.159 0.936 RESID 42 (K): CA 59.495 59.495 59.298 0.197 RESID 42 (K): CB 32.382 32.382 32.469 -0.088 RESID 42 (K): H 7.471 7.471 7.777 -0.306 RESID 43 (K): N 119.163 119.163 118.149 1.014 RESID 43 (K): HA 4.075 4.075 4.134 -0.059 RESID 43 (K): C 181.348 181.348 178.933 2.415 RESID 43 (K): CA 59.098 59.098 58.956 0.142 RESID 43 (K): CB 31.702 31.702 31.956 -0.254 RESID 43 (K): H 7.788 7.788 8.007 -0.219 RESID 44 (C): N 117.281 117.281 118.824 -1.543 RESID 44 (C): HA 4.110 4.110 4.410 -0.300 RESID 44 (C): C 177.925 177.925 177.325 0.600 RESID 44 (C): CA 64.320 64.320 63.562 0.758 RESID 44 (C): CB 26.927 26.927 27.050 -0.123 RESID 44 (C): H 8.071 8.071 8.486 -0.415 RESID 45 (S): N 117.053 117.053 117.836 -0.783 RESID 45 (S): HA 4.268 4.268 4.421 -0.153 RESID 45 (S): C 178.326 178.326 176.581 1.745 RESID 45 (S): CA 62.152 62.152 62.692 -0.540 RESID 45 (S): CB 62.795 62.795 62.637 0.158 RESID 45 (S): H 8.387 8.387 8.587 -0.200 RESID 46 (E): N 120.506 120.506 122.346 -1.840 RESID 46 (E): HA 4.079 4.079 4.037 0.042 RESID 46 (E): C 180.437 180.437 179.323 1.114 RESID 46 (E): CA 59.298 59.298 59.362 -0.064 RESID 46 (E): CB 29.561 29.561 29.279 0.282 RESID 46 (E): H 7.988 7.988 7.646 0.342 RESID 47 (R): N 119.074 119.074 120.758 -1.684 RESID 47 (R): HA 4.162 4.162 4.053 0.109 RESID 47 (R): C 179.987 179.987 178.178 1.809 RESID 47 (R): CA 58.640 58.640 59.555 -0.915 RESID 47 (R): CB 30.582 30.582 30.221 0.361 RESID 47 (R): H 7.954 7.954 8.060 -0.106 RESID 48 (W): N 120.896 120.896 119.711 1.185 RESID 48 (W): HA 4.356 4.356 3.626 0.730 RESID 48 (W): C 179.340 179.340 178.244 1.096 RESID 48 (W): CA 59.689 59.689 59.605 0.084 RESID 48 (W): CB 30.744 30.744 28.864 1.880 RESID 48 (W): H 8.721 8.721 8.438 0.283 RESID 49 (K): N 114.334 114.334 117.173 -2.839 RESID 49 (K): HA 4.031 4.031 3.627 0.404 RESID 49 (K): C 179.267 179.267 178.499 0.768 RESID 49 (K): CA 58.932 58.932 59.256 -0.324 RESID 49 (K): CB 32.960 32.960 32.484 0.475 RESID 49 (K): H 7.684 7.684 8.149 -0.465 RESID 50 (T): N 106.338 106.338 108.661 -2.323 RESID 50 (T): HA 4.387 4.387 4.241 0.146 RESID 50 (T): C 176.014 176.014 175.061 0.953 RESID 50 (T): CA 61.360 61.360 61.398 -0.038 RESID 50 (T): CB 69.777 69.777 68.917 0.860 RESID 50 (T): H 7.414 7.414 7.442 -0.028 RESID 51 (M): N 123.497 123.497 121.986 1.511 RESID 51 (M): HA 4.208 4.208 4.223 -0.015 RESID 51 (M): C 177.029 177.029 175.622 1.407 RESID 51 (M): CA 56.413 56.413 56.501 -0.088 RESID 51 (M): CB 35.103 35.103 34.050 1.052 RESID 51 (M): H 7.133 7.133 7.170 -0.037 RESID 52 (S): N 119.527 119.527 115.115 4.412 RESID 52 (S): HA 4.354 4.354 4.491 -0.137 RESID 52 (S): C 175.791 175.791 175.327 0.464 RESID 52 (S): CA 57.199 57.199 57.525 -0.326 RESID 52 (S): CB 65.433 65.433 64.910 0.523 RESID 52 (S): H 9.002 9.002 9.051 -0.049 RESID 53 (A): N 123.016 123.016 125.086 -2.070 RESID 53 (A): HA 3.919 3.919 3.992 -0.073 RESID 53 (A): C 182.403 182.403 179.561 2.842 RESID 53 (A): CA 55.462 55.462 55.325 0.137 RESID 53 (A): CB 17.818 17.818 18.307 -0.489 RESID 53 (A): H 8.862 8.862 8.848 0.014 RESID 54 (K): N 117.698 117.698 117.920 -0.222 RESID 54 (K): HA 4.057 4.057 4.032 0.025 RESID 54 (K): C 180.752 180.752 179.194 1.558 RESID 54 (K): CA 59.106 59.106 59.605 -0.499 RESID 54 (K): CB 32.398 32.398 32.114 0.284 RESID 54 (K): H 8.254 8.254 8.555 -0.301 RESID 55 (E): N 120.039 120.039 120.110 -0.071 RESID 55 (E): HA 4.071 4.071 4.138 -0.067 RESID 55 (E): C 179.888 179.888 178.883 1.005 RESID 55 (E): CA 59.121 59.121 59.236 -0.115 RESID 55 (E): CB 30.230 30.230 29.707 0.523 RESID 55 (E): H 7.652 7.652 7.634 0.018 RESID 56 (K): N 116.710 116.710 119.682 -2.972 RESID 56 (K): HA 4.098 4.098 4.055 0.043 RESID 56 (K): C 180.132 180.132 179.359 0.773 RESID 56 (K): CA 59.502 59.502 59.486 0.016 RESID 56 (K): CB 32.855 32.855 32.040 0.815 RESID 56 (K): H 8.115 8.115 8.326 -0.211 RESID 57 (G): N 106.706 106.706 106.938 -0.232 RESID 57 (G): C 176.353 176.353 175.511 0.842 RESID 57 (G): CA 47.874 47.874 46.927 0.947 RESID 57 (G): H 7.855 7.855 8.599 -0.744 RESID 58 (K): N 119.114 119.114 122.877 -3.763 RESID 58 (K): HA 4.067 4.067 3.941 0.126 RESID 58 (K): C 179.696 179.696 178.748 0.948 RESID 58 (K): CA 58.964 58.964 59.188 -0.224 RESID 58 (K): CB 31.733 31.733 32.209 -0.476 RESID 58 (K): H 7.865 7.865 7.389 0.476 RESID 59 (F): N 119.468 119.468 117.315 2.153 RESID 59 (F): HA 4.457 4.457 4.418 0.039 RESID 59 (F): C 179.638 179.638 178.366 1.272 RESID 59 (F): CA 60.845 60.845 61.770 -0.924 RESID 59 (F): CB 38.788 38.788 39.021 -0.233 RESID 59 (F): H 7.284 7.284 7.881 -0.597 RESID 60 (E): N 121.775 121.775 120.836 0.939 RESID 60 (E): HA 4.442 4.442 3.958 0.484 RESID 60 (E): C 181.322 181.322 178.028 3.294 RESID 60 (E): CA 59.269 59.269 59.860 -0.591 RESID 60 (E): CB 28.860 28.860 29.546 -0.686 RESID 60 (E): H 8.405 8.405 8.299 0.106 RESID 61 (D): N 120.932 120.932 119.986 0.946 RESID 61 (D): HA 4.446 4.446 4.465 -0.019 RESID 61 (D): C 180.889 180.889 178.822 2.067 RESID 61 (D): CA 57.675 57.675 56.966 0.709 RESID 61 (D): CB 39.619 39.619 40.882 -1.262 RESID 61 (D): H 8.607 8.607 8.236 0.371 RESID 62 (M): N 120.526 120.526 118.491 2.035 RESID 62 (M): HA 3.786 3.786 4.233 -0.447 RESID 62 (M): C 179.675 179.675 177.700 1.975 RESID 62 (M): CA 59.350 59.350 58.591 0.759 RESID 62 (M): CB 31.752 31.752 32.765 -1.013 RESID 62 (M): H 7.380 7.380 7.872 -0.492 RESID 63 (A): N 122.909 122.909 123.102 -0.193 RESID 63 (A): HA 4.384 4.384 3.040 1.344 RESID 63 (A): C 181.806 181.806 178.896 2.910 RESID 63 (A): CA 55.498 55.498 54.905 0.593 RESID 63 (A): CB 18.506 18.506 18.271 0.235 RESID 63 (A): H 7.993 7.993 7.825 0.168 RESID 64 (K): N 121.944 121.944 117.691 4.253 RESID 64 (K): HA 4.131 4.131 3.940 0.191 RESID 64 (K): C 180.987 180.987 178.532 2.455 RESID 64 (K): CA 60.097 60.097 59.273 0.824 RESID 64 (K): CB 32.576 32.576 32.032 0.544 RESID 64 (K): H 8.577 8.577 8.318 0.259 RESID 65 (A): N 122.617 122.617 122.738 -0.121 RESID 65 (A): HA 4.297 4.297 4.071 0.226 RESID 65 (A): C 181.878 181.878 179.418 2.460 RESID 65 (A): CA 54.788 54.788 55.074 -0.286 RESID 65 (A): CB 17.725 17.725 18.054 -0.329 RESID 65 (A): H 7.917 7.917 7.522 0.395 RESID 66 (D): N 120.199 120.199 118.812 1.387 RESID 66 (D): HA 4.937 4.937 4.469 0.468 RESID 66 (D): C 178.903 178.903 178.529 0.374 RESID 66 (D): CA 57.464 57.464 57.094 0.370 RESID 66 (D): CB 42.815 42.815 40.952 1.863 RESID 66 (D): H 8.361 8.361 7.962 0.399 RESID 67 (K): N 120.267 120.267 120.576 -0.309 RESID 67 (K): HA 4.066 4.066 4.010 0.056 RESID 67 (K): C 178.960 178.960 178.682 0.278 RESID 67 (K): CA 59.765 59.765 59.691 0.074 RESID 67 (K): CB 32.476 32.476 32.492 -0.016 RESID 67 (K): H 8.212 8.212 8.336 -0.124 RESID 68 (A): N 120.487 120.487 121.414 -0.927 RESID 68 (A): HA 4.306 4.306 4.102 0.204 RESID 68 (A): C 181.468 181.468 179.678 1.790 RESID 68 (A): CA 54.828 54.828 55.334 -0.506 RESID 68 (A): CB 17.809 17.809 18.226 -0.417 RESID 68 (A): H 7.467 7.467 8.110 -0.643 RESID 69 (R): N 120.652 120.652 117.904 2.748 RESID 69 (R): HA 4.078 4.078 4.046 0.032 RESID 69 (R): C 179.224 179.224 178.469 0.755 RESID 69 (R): CA 59.241 59.241 58.866 0.375 RESID 69 (R): CB 27.453 27.453 29.836 -2.383 RESID 69 (R): H 7.961 7.961 7.974 -0.013 RESID 70 (Y): N 121.581 121.581 123.078 -1.497 RESID 70 (Y): HA 3.992 3.992 4.237 -0.245 RESID 70 (Y): C 177.820 177.820 177.433 0.387 RESID 70 (Y): CA 62.371 62.371 61.072 1.298 RESID 70 (Y): CB 39.347 39.347 38.923 0.424 RESID 70 (Y): H 8.593 8.593 8.587 0.006 RESID 71 (E): N 116.694 116.694 118.333 -1.639 RESID 71 (E): HA 3.779 3.779 3.858 -0.079 RESID 71 (E): C 180.547 180.547 179.444 1.103 RESID 71 (E): CA 59.386 59.386 59.654 -0.268 RESID 71 (E): CB 29.274 29.274 28.974 0.300 RESID 71 (E): H 8.430 8.430 8.775 -0.345 RESID 72 (R): N 119.041 119.041 118.270 0.771 RESID 72 (R): HA 4.105 4.105 4.058 0.047 RESID 72 (R): C 180.676 180.676 178.670 2.006 RESID 72 (R): CA 59.398 59.398 58.505 0.893 RESID 72 (R): CB 30.058 30.058 29.847 0.211 RESID 72 (R): H 8.007 8.007 8.212 -0.205 RESID 73 (E): N 119.530 119.530 117.595 1.935 RESID 73 (E): HA 4.020 4.020 4.324 -0.304 RESID 73 (E): C 180.892 180.892 178.597 2.295 RESID 73 (E): CA 59.356 59.356 57.532 1.824 RESID 73 (E): CB 27.460 27.460 29.458 -1.998 RESID 73 (E): H 8.483 8.483 7.685 0.798 RESID 74 (M): N 117.100 117.100 121.184 -4.084 RESID 74 (M): HA 4.447 4.447 4.157 0.290 RESID 74 (M): C 179.791 179.791 176.853 2.938 RESID 74 (M): CA 55.882 55.882 57.488 -1.606 RESID 74 (M): CB 30.671 30.671 32.334 -1.663 RESID 74 (M): H 8.449 8.449 8.224 0.225 RESID 75 (K): N 118.484 118.484 116.918 1.566 RESID 75 (K): HA 4.182 4.182 4.103 0.079 RESID 75 (K): C 179.046 179.046 177.956 1.090 RESID 75 (K): CA 58.633 58.633 58.511 0.122 RESID 75 (K): CB 32.531 32.531 32.286 0.245 RESID 75 (K): H 7.511 7.511 7.751 -0.240 RESID 76 (T): N 106.656 106.656 110.564 -3.908 RESID 76 (T): HA 4.391 4.391 4.333 0.058 RESID 76 (T): C 175.182 175.182 174.658 0.524 RESID 76 (T): CA 61.352 61.352 62.661 -1.309 RESID 76 (T): CB 69.207 69.207 69.865 -0.658 RESID 76 (T): H 7.337 7.337 7.281 0.056 RESID 77 (Y): N 123.458 123.458 124.739 -1.281 RESID 77 (Y): HA 4.532 4.532 4.543 -0.011 RESID 77 (Y): C 175.532 175.532 173.591 1.941 RESID 77 (Y): CA 58.388 58.388 57.986 0.402 RESID 77 (Y): CB 39.105 39.105 38.801 0.304 RESID 77 (Y): H 7.495 7.495 8.349 -0.854 RESID 78 (I): N 128.921 128.921 130.187 -1.266 RESID 78 (I): HA 4.289 4.289 4.196 0.093 RESID 78 (I): CA 57.281 57.281 57.107 0.174 RESID 78 (I): CB 39.063 39.063 38.215 0.848 RESID 78 (I): H 7.782 7.782 7.769 0.013 RESID 79 (P): HA 4.417 4.417 4.119 0.298 RESID 79 (P): CA 61.034 61.034 61.965 -0.931 RESID 79 (P): CB 30.895 30.895 31.302 -0.407 RESID 80 (P): HA 4.408 4.408 4.393 0.015 RESID 80 (P): C 178.001 178.001 175.631 2.370 RESID 80 (P): CA 62.759 62.759 62.704 0.055 RESID 80 (P): CB 32.112 32.112 32.730 -0.618 RESID 81 (K): N 121.427 121.427 122.922 -1.495 RESID 81 (K): HA 4.276 4.276 4.423 -0.147 RESID 81 (K): C 178.331 178.331 176.112 2.219 RESID 81 (K): CA 56.655 56.655 55.711 0.944 RESID 81 (K): CB 33.123 33.123 32.300 0.823 RESID 81 (K): H 8.396 8.396 8.425 -0.029 RESID 82 (G): N 110.760 110.760 112.677 -1.917 RESID 82 (G): C 174.296 174.296 174.134 0.162 RESID 82 (G): CA 45.326 45.326 45.500 -0.174 RESID 82 (G): H 8.455 8.455 8.454 0.001 N HA C CA CB H RESID 3 (G): 1.984 ----- 1.399 0.274 ----- 0.639 RESID 4 (D): 0.992 -0.014 ----- -0.397 -2.807 0.008 RESID 5 (P): ----- -0.009 1.778 -0.009 0.192 ----- RESID 6 (K): 2.890 -0.020 1.714 0.954 0.589 0.268 RESID 7 (K): 1.619 -0.464 ----- 1.256 0.084 0.810 RESID 8 (P): ----- -0.326 0.447 0.505 -0.832 ----- RESID 9 (R): 3.370 -0.002 2.245 -1.151 -0.451 0.224 RESID 10 (G): 5.486 ----- 1.461 1.052 ----- 0.403 RESID 11 (K): -0.923 -0.293 1.641 1.477 -0.747 -0.524 RESID 12 (M): 2.563 0.207 1.128 -1.703 2.063 0.903 RESID 13 (S): 0.598 0.146 -0.107 -1.716 1.582 -0.080 RESID 14 (S): -2.316 -0.049 0.919 0.236 -0.666 0.456 RESID 15 (Y): -1.113 0.372 0.191 1.066 0.685 -0.202 RESID 16 (A): 0.373 -0.338 2.377 0.976 0.312 0.343 RESID 17 (F): -3.688 -0.049 3.317 2.416 0.605 -0.425 RESID 18 (F): 3.672 0.147 1.705 -0.942 0.130 -0.614 RESID 19 (V): 4.022 -0.308 1.621 1.015 0.130 1.239 RESID 20 (Q): -1.912 0.072 1.666 -0.019 0.662 -0.237 RESID 21 (T): 0.948 0.103 1.100 1.124 0.181 0.052 RESID 22 (C): 0.852 -0.115 2.887 0.257 -0.647 0.862 RESID 23 (R): 1.189 0.001 1.514 0.199 -0.318 0.408 RESID 24 (E): 1.561 -0.027 1.837 -0.021 -0.354 -0.478 RESID 25 (E): 0.164 0.091 1.420 -0.090 0.178 0.540 RESID 26 (H): 1.261 -0.111 1.112 1.425 1.215 0.519 RESID 27 (K): -1.178 -0.313 0.399 0.796 0.217 0.343 RESID 28 (K): -3.342 -0.074 0.498 -0.349 0.097 -0.630 RESID 29 (K): 0.142 -0.096 0.964 0.068 0.235 -0.409 RESID 30 (H): -1.290 0.121 ----- -0.631 -1.274 0.530 RESID 31 (P): ----- 0.093 0.353 0.110 -0.417 ----- RESID 32 (D): -1.270 0.283 1.344 -2.362 0.369 -0.206 RESID 33 (A): -0.904 -0.004 1.680 0.263 1.368 0.324 RESID 34 (S): -2.738 -0.165 1.058 -0.460 -0.625 0.220 RESID 35 (V): 2.306 -0.345 0.673 0.046 0.570 0.135 RESID 36 (N): 3.480 -0.130 1.090 -0.423 -0.781 0.196 RESID 37 (F): -1.251 -0.062 1.715 0.616 -0.253 -0.146 RESID 38 (S): 2.359 0.217 1.245 0.376 0.449 0.140 RESID 39 (E): -0.254 -0.056 0.970 -0.114 0.691 -0.549 RESID 40 (F): -0.482 -0.109 1.426 -0.235 0.598 -0.294 RESID 41 (S): -0.498 -0.230 1.428 -0.313 -0.178 0.407 RESID 42 (K): -0.806 0.095 0.936 0.197 -0.088 -0.306 RESID 43 (K): 1.014 -0.059 2.415 0.142 -0.254 -0.219 RESID 44 (C): -1.543 -0.300 0.600 0.758 -0.123 -0.415 RESID 45 (S): -0.783 -0.153 1.745 -0.540 0.158 -0.200 RESID 46 (E): -1.840 0.042 1.114 -0.064 0.282 0.342 RESID 47 (R): -1.684 0.109 1.809 -0.915 0.361 -0.106 RESID 48 (W): 1.185 0.730 1.096 0.084 1.880 0.283 RESID 49 (K): -2.839 0.404 0.768 -0.324 0.475 -0.465 RESID 50 (T): -2.323 0.146 0.953 -0.038 0.860 -0.028 RESID 51 (M): 1.511 -0.015 1.407 -0.088 1.052 -0.037 RESID 52 (S): 4.412 -0.137 0.464 -0.326 0.523 -0.049 RESID 53 (A): -2.070 -0.073 2.842 0.137 -0.489 0.014 RESID 54 (K): -0.222 0.025 1.558 -0.499 0.284 -0.301 RESID 55 (E): -0.071 -0.067 1.005 -0.115 0.523 0.018 RESID 56 (K): -2.972 0.043 0.773 0.016 0.815 -0.211 RESID 57 (G): -0.232 ----- 0.842 0.947 ----- -0.744 RESID 58 (K): -3.763 0.126 0.948 -0.224 -0.476 0.476 RESID 59 (F): 2.153 0.039 1.272 -0.924 -0.233 -0.597 RESID 60 (E): 0.939 0.484 3.294 -0.591 -0.686 0.106 RESID 61 (D): 0.946 -0.019 2.067 0.709 -1.262 0.371 RESID 62 (M): 2.035 -0.447 1.975 0.759 -1.013 -0.492 RESID 63 (A): -0.193 1.344 2.910 0.593 0.235 0.168 RESID 64 (K): 4.253 0.191 2.455 0.824 0.544 0.259 RESID 65 (A): -0.121 0.226 2.460 -0.286 -0.329 0.395 RESID 66 (D): 1.387 0.468 0.374 0.370 1.863 0.399 RESID 67 (K): -0.309 0.056 0.278 0.074 -0.016 -0.124 RESID 68 (A): -0.927 0.204 1.790 -0.506 -0.417 -0.643 RESID 69 (R): 2.748 0.032 0.755 0.375 -2.383 -0.013 RESID 70 (Y): -1.497 -0.245 0.387 1.298 0.424 0.006 RESID 71 (E): -1.639 -0.079 1.103 -0.268 0.300 -0.345 RESID 72 (R): 0.771 0.047 2.006 0.893 0.211 -0.205 RESID 73 (E): 1.935 -0.304 2.295 1.824 -1.998 0.798 RESID 74 (M): -4.084 0.290 2.938 -1.606 -1.663 0.225 RESID 75 (K): 1.566 0.079 1.090 0.122 0.245 -0.240 RESID 76 (T): -3.908 0.058 0.524 -1.309 -0.658 0.056 RESID 77 (Y): -1.281 -0.011 1.941 0.402 0.304 -0.854 RESID 78 (I): -1.266 0.093 ----- 0.174 0.848 0.013 RESID 79 (P): ----- 0.298 ----- -0.931 -0.407 ----- RESID 80 (P): ----- 0.015 2.370 0.055 -0.618 ----- RESID 81 (K): -1.495 -0.147 2.219 0.944 0.823 -0.029 RESID 82 (G): -1.917 ----- 0.162 -0.174 ----- 0.001 DATA CS_STAT_INFO N RMS: 2.122 ppm Count: 76 Average Difference: -0.067 +/- 2.135 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 85 Average Difference: -0.027 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.606 ppm Count: 76 Average Difference: -1.405 +/- 0.783 ppm DATA CS_STAT_INFO CA RMS: 0.817 ppm Count: 81 Average Difference: -0.098 +/- 0.817 ppm DATA CS_STAT_INFO CB RMS: 0.861 ppm Count: 77 Average Difference: -0.035 +/- 0.866 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 76 Average Difference: -0.032 +/- 0.422 ppm