For BMRB entry 25428: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.046 119.046 114.869 4.177 RESID 2 (S): HA 4.509 4.509 4.843 -0.334 RESID 2 (S): C 172.827 172.827 175.153 -2.326 RESID 2 (S): CA 55.872 55.872 56.714 -0.842 RESID 2 (S): CB 61.645 61.645 65.468 -3.823 RESID 3 (E): N 121.401 121.401 122.233 -0.832 RESID 3 (E): HA 4.172 4.172 3.954 0.218 RESID 3 (E): C 174.375 174.375 177.997 -3.622 RESID 3 (E): CA 55.645 55.645 59.814 -4.169 RESID 3 (E): CB 26.263 26.263 29.573 -3.310 RESID 4 (N): N 117.467 117.467 117.159 0.308 RESID 4 (N): HA 4.539 4.539 4.255 0.284 RESID 4 (N): C 172.792 172.792 177.380 -4.588 RESID 4 (N): CA 51.568 51.568 55.435 -3.867 RESID 4 (N): CB 36.628 36.628 38.237 -1.609 RESID 5 (F): N 121.588 121.588 121.934 -0.346 RESID 5 (F): HA 3.979 3.979 4.188 -0.209 RESID 5 (F): CA 58.679 58.679 61.784 -3.105 RESID 5 (F): CB 36.226 36.226 38.871 -2.645 RESID 6 (Q): N 117.868 117.868 117.656 0.212 RESID 6 (Q): HA 3.478 3.478 3.830 -0.352 RESID 6 (Q): C 174.670 174.670 178.305 -3.635 RESID 6 (Q): CA 55.301 55.301 58.607 -3.306 RESID 6 (Q): CB 25.257 25.257 27.954 -2.697 RESID 7 (T): N 114.124 114.124 117.950 -3.826 RESID 7 (T): HA 3.862 3.862 3.890 -0.028 RESID 7 (T): C 173.949 173.949 176.694 -2.745 RESID 7 (T): CA 62.909 62.909 66.666 -3.757 RESID 7 (T): CB 65.814 65.814 68.638 -2.824 RESID 8 (L): N 121.809 121.809 121.883 -0.074 RESID 8 (L): HA 3.893 3.893 3.946 -0.053 RESID 8 (L): C 175.915 175.915 178.593 -2.678 RESID 8 (L): CA 54.612 54.612 58.103 -3.491 RESID 8 (L): CB 39.027 39.027 41.691 -2.664 RESID 9 (L): N 119.407 119.407 117.985 1.422 RESID 9 (L): HA 3.999 3.999 3.883 0.116 RESID 9 (L): C 179.642 179.642 179.446 0.196 RESID 9 (L): CA 54.393 54.393 57.315 -2.922 RESID 9 (L): CB 38.343 38.343 41.578 -3.235 RESID 10 (D): N 122.019 122.019 118.583 3.436 RESID 10 (D): HA 4.229 4.229 4.485 -0.256 RESID 10 (D): C 174.743 174.743 176.959 -2.216 RESID 10 (D): CA 53.829 53.829 55.806 -1.977 RESID 10 (D): CB 36.965 36.965 41.026 -4.061 RESID 11 (A): N 121.088 121.088 120.469 0.619 RESID 11 (A): HA 4.208 4.208 4.335 -0.127 RESID 11 (A): C 174.553 174.553 177.820 -3.267 RESID 11 (A): CA 49.682 49.682 52.009 -2.327 RESID 11 (A): CB 15.391 15.391 18.044 -2.653 RESID 12 (G): N 104.096 104.096 105.855 -1.759 RESID 12 (G): C 172.183 172.183 174.903 -2.720 RESID 12 (G): CA 42.150 42.150 44.928 -2.779 RESID 13 (L): N 120.523 120.523 122.106 -1.583 RESID 13 (L): HA 4.365 4.365 4.598 -0.233 RESID 13 (L): CA 50.153 50.153 52.645 -2.492 RESID 13 (L): CB 38.486 38.486 41.687 -3.200 RESID 14 (P): HA 4.351 4.351 4.508 -0.157 RESID 14 (P): C 174.611 174.611 177.681 -3.070 RESID 14 (P): CA 59.728 59.728 62.592 -2.864 RESID 14 (P): CB 29.803 29.803 32.730 -2.927 RESID 15 (Q): N 124.429 124.429 123.102 1.327 RESID 15 (Q): HA 3.689 3.689 3.914 -0.225 RESID 15 (Q): C 174.848 174.848 178.047 -3.199 RESID 15 (Q): CA 57.850 57.850 60.351 -2.501 RESID 15 (Q): CB 25.333 25.333 28.607 -3.274 RESID 16 (K): N 115.638 115.638 118.648 -3.010 RESID 16 (K): HA 4.022 4.022 4.080 -0.058 RESID 16 (K): C 176.800 176.800 179.327 -2.527 RESID 16 (K): CA 56.624 56.624 59.196 -2.572 RESID 16 (K): CB 29.837 29.837 31.905 -2.068 RESID 17 (V): N 118.513 118.513 119.565 -1.052 RESID 17 (V): HA 3.390 3.390 3.720 -0.330 RESID 17 (V): C 173.946 173.946 177.423 -3.477 RESID 17 (V): CA 62.811 62.811 66.338 -3.527 RESID 17 (V): CB 29.088 29.088 31.875 -2.787 RESID 18 (A): N 121.811 121.811 122.427 -0.616 RESID 18 (A): HA 3.733 3.733 3.997 -0.264 RESID 18 (A): C 176.571 176.571 179.892 -3.321 RESID 18 (A): CA 52.519 52.519 55.565 -3.046 RESID 18 (A): CB 15.616 15.616 17.960 -2.344 RESID 19 (E): N 116.183 116.183 117.748 -1.565 RESID 19 (E): HA 3.913 3.913 4.027 -0.114 RESID 19 (E): C 176.184 176.184 179.367 -3.183 RESID 19 (E): CA 56.832 56.832 60.127 -3.295 RESID 19 (E): CB 27.114 27.114 29.459 -2.345 RESID 20 (K): N 120.202 120.202 118.665 1.537 RESID 20 (K): HA 4.063 4.063 4.064 -0.001 RESID 20 (K): C 175.707 175.707 179.152 -3.445 RESID 20 (K): CA 54.340 54.340 58.789 -4.449 RESID 20 (K): CB 27.152 27.152 32.051 -4.899 RESID 21 (L): N 120.188 120.188 119.709 0.479 RESID 21 (L): HA 3.904 3.904 4.000 -0.096 RESID 21 (L): C 175.138 175.138 178.711 -3.573 RESID 21 (L): CA 54.762 54.762 57.043 -2.281 RESID 21 (L): CB 38.389 38.389 41.700 -3.311 RESID 22 (D): N 118.729 118.729 120.426 -1.697 RESID 22 (D): HA 4.425 4.425 4.556 -0.131 RESID 22 (D): C 175.147 175.147 178.646 -3.499 RESID 22 (D): CA 55.276 55.276 57.729 -2.453 RESID 22 (D): CB 39.303 39.303 40.792 -1.490 RESID 23 (E): N 117.201 117.201 118.593 -1.392 RESID 23 (E): HA 3.889 3.889 4.091 -0.202 RESID 23 (E): C 177.140 177.140 178.673 -1.533 RESID 23 (E): CA 56.749 56.749 58.700 -1.950 RESID 23 (E): CB 27.041 27.041 29.436 -2.395 RESID 24 (I): N 121.465 121.465 119.188 2.277 RESID 24 (I): HA 3.607 3.607 3.684 -0.077 RESID 24 (I): C 174.918 174.918 177.608 -2.690 RESID 24 (I): CA 63.184 63.184 64.264 -1.080 RESID 24 (I): CB 34.967 34.967 37.724 -2.757 RESID 25 (Y): N 120.955 120.955 118.014 2.941 RESID 25 (Y): HA 4.812 4.812 4.935 -0.123 RESID 25 (Y): C 179.018 179.018 178.915 0.103 RESID 25 (Y): CA 56.172 56.172 58.132 -1.960 RESID 25 (Y): CB 34.419 34.419 38.112 -3.693 RESID 26 (V): N 123.429 123.429 119.934 3.495 RESID 26 (V): HA 3.591 3.591 3.817 -0.226 RESID 26 (V): C 175.383 175.383 176.911 -1.528 RESID 26 (V): CA 63.501 63.501 65.053 -1.552 RESID 26 (V): CB 28.993 28.993 31.934 -2.941 RESID 27 (A): N 120.082 120.082 120.099 -0.017 RESID 27 (A): HA 4.205 4.205 4.532 -0.327 RESID 27 (A): C 175.640 175.640 177.661 -2.021 RESID 27 (A): CA 50.270 50.270 51.312 -1.042 RESID 27 (A): CB 15.992 15.992 18.630 -2.638 RESID 28 (G): N 105.543 105.543 108.026 -2.483 RESID 28 (G): C 172.315 172.315 174.880 -2.565 RESID 28 (G): CA 42.539 42.539 46.074 -3.535 RESID 29 (L): N 119.155 119.155 119.517 -0.362 RESID 29 (L): HA 4.005 4.005 4.424 -0.419 RESID 29 (L): C 173.807 173.807 176.131 -2.324 RESID 29 (L): CA 54.080 54.080 56.193 -2.113 RESID 29 (L): CB 39.786 39.786 43.054 -3.268 RESID 30 (V): N 109.334 109.334 111.649 -2.315 RESID 30 (V): HA 4.216 4.216 4.653 -0.437 RESID 30 (V): C 170.244 170.244 174.601 -4.357 RESID 30 (V): CA 56.444 56.444 59.191 -2.747 RESID 30 (V): CB 32.365 32.365 34.384 -2.019 RESID 31 (A): N 126.238 126.238 123.316 2.922 RESID 31 (A): HA 4.559 4.559 4.661 -0.102 RESID 31 (A): C 176.016 176.016 178.466 -2.450 RESID 31 (A): CA 47.470 47.470 51.318 -3.848 RESID 31 (A): CB 18.040 18.040 20.112 -2.072 RESID 32 (H): N 120.680 120.680 120.019 0.661 RESID 32 (H): HA 3.990 3.990 3.268 0.722 RESID 32 (H): C 174.379 174.379 176.190 -1.811 RESID 32 (H): CA 56.668 56.668 58.445 -1.777 RESID 32 (H): CB 26.452 26.452 29.044 -2.592 RESID 33 (S): N 109.997 109.997 111.791 -1.794 RESID 33 (S): HA 4.125 4.125 3.947 0.178 RESID 33 (S): C 172.444 172.444 174.515 -2.071 RESID 33 (S): CA 56.158 56.158 58.151 -1.993 RESID 33 (S): CB 60.045 60.045 62.058 -2.013 RESID 34 (D): N 119.785 119.785 119.882 -0.097 RESID 34 (D): HA 4.520 4.520 4.635 -0.115 RESID 34 (D): CA 53.516 53.516 55.283 -1.767 RESID 34 (D): CB 39.490 39.490 41.335 -1.845 RESID 35 (L): N 118.248 118.248 119.939 -1.691 RESID 35 (L): HA 4.453 4.453 4.361 0.092 RESID 35 (L): CA 50.364 50.364 54.552 -4.188 RESID 35 (L): CB 38.642 38.642 42.032 -3.390 RESID 36 (D): N 122.922 122.922 119.977 2.945 RESID 36 (D): HA 4.425 4.425 4.719 -0.294 RESID 36 (D): C 173.050 173.050 177.244 -4.194 RESID 36 (D): CA 49.746 49.746 53.308 -3.562 RESID 36 (D): CB 39.169 39.169 42.173 -3.004 RESID 37 (E): N 119.277 119.277 121.326 -2.049 RESID 37 (E): HA 3.826 3.826 4.080 -0.254 RESID 37 (E): C 175.878 175.878 178.337 -2.459 RESID 37 (E): CA 56.924 56.924 59.591 -2.667 RESID 37 (E): CB 26.411 26.411 29.805 -3.394 RESID 38 (R): N 117.965 117.965 117.882 0.083 RESID 38 (R): HA 3.932 3.932 4.089 -0.157 RESID 38 (R): C 176.285 176.285 178.391 -2.106 RESID 38 (R): CA 55.806 55.806 58.724 -2.918 RESID 38 (R): CB 30.966 30.966 29.884 1.082 RESID 39 (A): N 123.247 123.247 123.893 -0.646 RESID 39 (A): HA 3.878 3.878 4.209 -0.331 RESID 39 (A): C 175.872 175.872 179.382 -3.510 RESID 39 (A): CA 52.242 52.242 54.787 -2.545 RESID 39 (A): CB 15.191 15.191 18.794 -3.603 RESID 40 (I): N 116.462 116.462 118.150 -1.688 RESID 40 (I): HA 3.444 3.444 3.723 -0.279 RESID 40 (I): C 175.056 175.056 178.474 -3.418 RESID 40 (I): CA 60.848 60.848 63.486 -2.638 RESID 40 (I): CB 33.621 33.621 36.260 -2.639 RESID 41 (E): N 117.817 117.817 120.084 -2.267 RESID 41 (E): HA 3.785 3.785 4.114 -0.329 RESID 41 (E): C 176.503 176.503 179.086 -2.583 RESID 41 (E): CA 56.411 56.411 59.114 -2.703 RESID 41 (E): CB 26.360 26.360 29.575 -3.215 RESID 42 (A): N 120.852 120.852 121.508 -0.656 RESID 42 (A): HA 4.068 4.068 4.085 -0.017 RESID 42 (A): CA 51.977 51.977 54.266 -2.289 RESID 42 (A): CB 15.329 15.329 18.505 -3.176 RESID 43 (L): N 120.443 120.443 118.411 2.032 RESID 43 (L): HA 4.139 4.139 4.239 -0.100 RESID 43 (L): C 176.351 176.351 179.298 -2.947 RESID 43 (L): CA 54.853 54.853 57.627 -2.775 RESID 43 (L): CB 39.586 39.586 42.321 -2.735 RESID 44 (K): N 116.644 116.644 118.304 -1.660 RESID 44 (K): HA 4.025 4.025 4.149 -0.124 RESID 44 (K): C 174.406 174.406 178.861 -4.455 RESID 44 (K): CA 55.431 55.431 58.567 -3.136 RESID 44 (K): CB 29.673 29.673 32.425 -2.752 RESID 45 (E): N 115.882 115.882 119.465 -3.583 RESID 45 (E): HA 4.014 4.014 4.118 -0.104 RESID 45 (E): C 174.383 174.383 175.568 -1.185 RESID 45 (E): CA 54.281 54.281 56.540 -2.259 RESID 45 (E): CB 26.997 26.997 28.506 -1.509 RESID 46 (F): N 118.293 118.293 118.963 -0.670 RESID 46 (F): HA 4.348 4.348 4.655 -0.307 RESID 46 (F): C 173.933 173.933 174.648 -0.715 RESID 46 (F): CA 55.339 55.339 56.148 -0.809 RESID 46 (F): CB 38.417 38.417 42.440 -4.023 RESID 47 (N): N 117.552 117.552 120.722 -3.170 RESID 47 (N): HA 4.607 4.607 4.762 -0.155 RESID 47 (N): C 172.500 172.500 176.183 -3.683 RESID 47 (N): CA 49.660 49.660 52.786 -3.126 RESID 47 (N): CB 35.186 35.186 39.353 -4.167 RESID 48 (E): N 121.194 121.194 120.020 1.174 RESID 48 (E): HA 3.678 3.678 3.942 -0.264 RESID 48 (E): C 174.313 174.313 178.220 -3.907 RESID 48 (E): CA 58.386 58.386 60.558 -2.172 RESID 48 (E): CB 27.594 27.594 29.593 -1.999 RESID 49 (D): N 115.316 115.316 117.876 -2.560 RESID 49 (D): HA 4.223 4.223 4.518 -0.295 RESID 49 (D): C 176.778 176.778 178.298 -1.520 RESID 49 (D): CA 54.688 54.688 56.761 -2.073 RESID 49 (D): CB 37.441 37.441 40.085 -2.644 RESID 50 (G): N 109.745 109.745 108.906 0.839 RESID 50 (G): C 171.469 171.469 175.516 -4.047 RESID 50 (G): CA 44.341 44.341 46.672 -2.331 RESID 51 (A): N 123.698 123.698 124.574 -0.876 RESID 51 (A): HA 3.367 3.367 3.570 -0.203 RESID 51 (A): C 177.022 177.022 179.667 -2.645 RESID 51 (A): CA 52.163 52.163 54.619 -2.456 RESID 51 (A): CB 16.810 16.810 18.232 -1.422 RESID 52 (L): N 115.728 115.728 118.298 -2.570 RESID 52 (L): HA 3.788 3.788 3.812 -0.024 RESID 52 (L): C 176.760 176.760 178.869 -2.109 RESID 52 (L): CA 55.261 55.261 57.749 -2.488 RESID 52 (L): CB 38.006 38.006 41.610 -3.604 RESID 53 (A): N 123.490 123.490 122.192 1.298 RESID 53 (A): HA 4.020 4.020 3.940 0.080 RESID 53 (A): CA 52.438 52.438 54.943 -2.505 RESID 53 (A): CB 15.446 15.446 18.017 -2.571 RESID 54 (V): N 119.648 119.648 118.452 1.196 RESID 54 (V): HA 3.078 3.078 3.123 -0.045 RESID 54 (V): CA 62.949 62.949 66.541 -3.592 RESID 54 (V): CB 28.357 28.357 30.862 -2.505 RESID 55 (L): N 118.185 118.185 118.978 -0.793 RESID 55 (L): HA 3.841 3.841 3.971 -0.130 RESID 55 (L): C 175.988 175.988 178.987 -2.999 RESID 55 (L): CA 54.655 54.655 57.926 -3.271 RESID 55 (L): CB 38.850 38.850 41.221 -2.371 RESID 56 (Q): N 120.271 120.271 119.322 0.949 RESID 56 (Q): HA 3.755 3.755 3.870 -0.115 RESID 56 (Q): C 174.357 174.357 178.267 -3.910 RESID 56 (Q): CA 55.719 55.719 59.513 -3.794 RESID 56 (Q): CB 25.217 25.217 28.483 -3.265 RESID 57 (Q): N 117.610 117.610 118.630 -1.020 RESID 57 (Q): HA 3.995 3.995 4.207 -0.212 RESID 57 (Q): C 177.125 177.125 178.250 -1.125 RESID 57 (Q): CA 56.060 56.060 58.754 -2.694 RESID 57 (Q): CB 25.148 25.148 28.962 -3.814 RESID 58 (F): N 120.365 120.365 120.331 0.034 RESID 58 (F): HA 4.200 4.200 4.467 -0.267 RESID 58 (F): C 172.960 172.960 176.826 -3.866 RESID 58 (F): CA 58.622 58.622 60.544 -1.923 RESID 58 (F): CB 37.309 37.309 39.394 -2.085 RESID 59 (K): N 117.757 117.757 118.897 -1.140 RESID 59 (K): HA 3.627 3.627 3.844 -0.217 RESID 59 (K): C 174.015 174.015 178.829 -4.814 RESID 59 (K): CA 56.227 56.227 58.554 -2.327 RESID 59 (K): CB 29.478 29.478 32.663 -3.184 RESID 60 (D): N 116.580 116.580 120.501 -3.921 RESID 60 (D): HA 4.630 4.630 4.681 -0.051 RESID 60 (D): C 174.154 174.154 175.774 -1.620 RESID 60 (D): CA 51.754 51.754 54.829 -3.075 RESID 60 (D): CB 38.013 38.013 39.380 -1.367 RESID 61 (S): N 117.142 117.142 114.341 2.801 RESID 61 (S): HA 4.383 4.383 4.697 -0.314 RESID 61 (S): C 169.538 169.538 173.113 -3.575 RESID 61 (S): CA 56.682 56.682 57.443 -0.761 RESID 61 (S): CB 61.698 61.698 65.758 -4.061 RESID 62 (D): N 120.580 120.580 121.276 -0.696 RESID 62 (D): HA 4.550 4.550 4.761 -0.211 RESID 62 (D): CA 50.266 50.266 53.558 -3.292 RESID 62 (D): CB 36.179 36.179 41.227 -5.048 RESID 63 (L): N 126.269 126.269 126.843 -0.574 RESID 63 (L): HA 3.811 3.811 4.304 -0.493 RESID 63 (L): CA 51.921 51.921 54.094 -2.173 RESID 63 (L): CB 39.003 39.003 41.178 -2.175 RESID 64 (S): N 116.388 116.388 117.119 -0.731 RESID 64 (S): HA 3.862 3.862 4.237 -0.375 RESID 64 (S): C 172.812 172.812 175.718 -2.906 RESID 64 (S): CA 58.914 58.914 60.771 -1.857 RESID 64 (S): CB 59.851 59.851 63.503 -3.652 RESID 65 (H): N 117.601 117.601 119.230 -1.629 RESID 65 (H): HA 4.713 4.713 4.580 0.133 RESID 65 (H): C 171.008 171.008 174.559 -3.551 RESID 65 (H): CA 52.236 52.236 55.998 -3.762 RESID 65 (H): CB 25.765 25.765 29.131 -3.366 RESID 66 (V): N 121.466 121.466 119.082 2.384 RESID 66 (V): HA 3.857 3.857 4.457 -0.600 RESID 66 (V): C 172.336 172.336 175.659 -3.323 RESID 66 (V): CA 59.147 59.147 60.492 -1.345 RESID 66 (V): CB 29.577 29.577 34.244 -4.667 RESID 67 (Q): N 127.282 127.282 122.647 4.635 RESID 67 (Q): HA 4.149 4.149 4.423 -0.274 RESID 67 (Q): CA 55.100 55.100 56.070 -0.970 RESID 67 (Q): CB 26.315 26.315 28.726 -2.411 RESID 68 (N): N 117.044 117.044 120.490 -3.446 RESID 68 (N): HA 4.935 4.935 4.601 0.334 RESID 68 (N): CA 48.730 48.730 53.193 -4.463 RESID 68 (N): CB 35.131 35.131 36.525 -1.394 RESID 69 (K): N 125.145 125.145 122.582 2.563 RESID 69 (K): HA 3.933 3.933 3.984 -0.051 RESID 69 (K): CA 57.605 57.605 59.068 -1.463 RESID 69 (K): CB 30.295 30.295 31.671 -1.376 RESID 70 (S): N 116.020 116.020 114.752 1.268 RESID 70 (S): HA 4.220 4.220 4.148 0.072 RESID 70 (S): CA 59.898 59.898 61.587 -1.690 RESID 70 (S): CB 59.848 59.848 62.333 -2.485 RESID 71 (A): N 123.444 123.444 125.277 -1.833 RESID 71 (A): HA 3.974 3.974 4.156 -0.182 RESID 71 (A): CA 51.870 51.870 54.580 -2.710 RESID 71 (A): CB 15.067 15.067 18.149 -3.082 RESID 72 (F): N 120.178 120.178 119.704 0.474 RESID 72 (F): HA 4.142 4.142 4.247 -0.105 RESID 72 (F): C 175.653 175.653 177.039 -1.386 RESID 72 (F): CA 58.917 58.917 61.747 -2.830 RESID 72 (F): CB 37.354 37.354 39.457 -2.103 RESID 73 (L): N 121.921 121.921 121.722 0.199 RESID 73 (L): HA 3.753 3.753 3.925 -0.172 RESID 73 (L): C 175.921 175.921 178.323 -2.402 RESID 73 (L): CA 55.684 55.684 58.267 -2.583 RESID 73 (L): CB 37.424 37.424 41.276 -3.852 RESID 74 (C): N 116.964 116.964 117.641 -0.677 RESID 74 (C): HA 4.112 4.112 3.968 0.144 RESID 74 (C): C 174.901 174.901 177.265 -2.364 RESID 74 (C): CA 61.104 61.104 64.260 -3.156 RESID 74 (C): CB 23.632 23.632 26.946 -3.314 RESID 75 (G): N 110.524 110.524 108.210 2.314 RESID 75 (G): C 173.633 173.633 175.580 -1.947 RESID 75 (G): CA 44.385 44.385 47.161 -2.776 RESID 76 (V): N 124.398 124.398 123.831 0.567 RESID 76 (V): HA 3.511 3.511 3.599 -0.088 RESID 76 (V): CA 63.391 63.391 66.368 -2.977 RESID 76 (V): CB 28.499 28.499 31.824 -3.325 RESID 77 (M): N 118.057 118.057 118.102 -0.045 RESID 77 (M): HA 3.755 3.755 4.160 -0.405 RESID 77 (M): CA 57.770 57.770 59.781 -2.011 RESID 77 (M): CB 31.029 31.029 32.292 -1.263 RESID 78 (K): N 118.765 118.765 119.010 -0.245 RESID 78 (K): HA 3.967 3.967 3.971 -0.004 RESID 78 (K): CA 57.157 57.157 60.129 -2.972 RESID 78 (K): CB 29.592 29.592 32.502 -2.910 RESID 79 (T): N 114.076 114.076 114.831 -0.755 RESID 79 (T): HA 3.893 3.893 4.064 -0.171 RESID 79 (T): CA 62.715 62.715 66.152 -3.437 RESID 79 (T): CB 65.978 65.978 68.419 -2.441 RESID 80 (Y): N 123.194 123.194 119.519 3.675 RESID 80 (Y): HA 4.018 4.018 4.366 -0.348 RESID 80 (Y): CA 58.832 58.832 61.702 -2.870 RESID 80 (Y): CB 36.159 36.159 38.761 -2.602 RESID 81 (R): N 118.541 118.541 117.165 1.376 RESID 81 (R): HA 4.056 4.056 4.263 -0.207 RESID 81 (R): CA 55.189 55.189 57.686 -2.497 RESID 81 (R): CB 27.670 27.670 30.273 -2.603 RESID 82 (Q): N 117.664 117.664 120.599 -2.935 RESID 82 (Q): HA 4.111 4.111 4.468 -0.357 RESID 82 (Q): CA 53.880 53.880 55.507 -1.627 RESID 82 (Q): CB 25.988 25.988 28.195 -2.207 RESID 83 (R): N 119.552 119.552 122.103 -2.551 RESID 83 (R): HA 4.115 4.115 4.525 -0.410 RESID 83 (R): CA 53.889 53.889 55.691 -1.802 RESID 83 (R): CB 27.811 27.811 30.663 -2.852 RESID 84 (E): N 121.362 121.362 121.855 -0.493 RESID 84 (E): HA 4.133 4.133 4.564 -0.431 RESID 84 (E): CA 53.838 53.838 56.303 -2.465 RESID 84 (E): CB 27.445 27.445 30.912 -3.467 N HA C CA CB H RESID 3 (E): -0.832 0.218 -3.622 -4.169 -3.310 ----- RESID 4 (N): 0.308 0.284 -4.588 -3.867 -1.609 ----- RESID 5 (F): -0.346 -0.209 ----- -3.105 -2.645 ----- RESID 6 (Q): 0.212 -0.352 -3.635 -3.306 -2.697 ----- RESID 7 (T): -3.826 -0.028 -2.745 -3.757 -2.824 ----- RESID 8 (L): -0.074 -0.053 -2.678 -3.491 -2.664 ----- RESID 9 (L): 1.422 0.116 0.196 -2.922 -3.235 ----- RESID 10 (D): 3.436 -0.256 -2.216 -1.977 -4.061 ----- RESID 11 (A): 0.619 -0.127 -3.267 -2.327 -2.653 ----- RESID 12 (G): -1.759 ----- -2.720 -2.779 ----- ----- RESID 13 (L): -1.583 -0.233 ----- -2.492 -3.200 ----- RESID 14 (P): ----- -0.157 -3.070 -2.864 -2.927 ----- RESID 15 (Q): 1.327 -0.225 -3.199 -2.501 -3.274 ----- RESID 16 (K): -3.010 -0.058 -2.527 -2.572 -2.068 ----- RESID 17 (V): -1.052 -0.330 -3.477 -3.527 -2.787 ----- RESID 18 (A): -0.616 -0.264 -3.321 -3.046 -2.344 ----- RESID 19 (E): -1.565 -0.114 -3.183 -3.295 -2.345 ----- RESID 20 (K): 1.537 -0.001 -3.445 -4.449 -4.899 ----- RESID 21 (L): 0.479 -0.096 -3.573 -2.281 -3.311 ----- RESID 22 (D): -1.697 -0.131 -3.499 -2.453 -1.490 ----- RESID 23 (E): -1.392 -0.202 -1.533 -1.950 -2.395 ----- RESID 24 (I): 2.277 -0.077 -2.690 -1.080 -2.757 ----- RESID 25 (Y): 2.941 -0.123 0.103 -1.960 -3.693 ----- RESID 26 (V): 3.495 -0.226 -1.528 -1.552 -2.941 ----- RESID 27 (A): -0.017 -0.327 -2.021 -1.042 -2.638 ----- RESID 28 (G): -2.483 ----- -2.565 -3.535 ----- ----- RESID 29 (L): -0.362 -0.419 -2.324 -2.113 -3.268 ----- RESID 30 (V): -2.315 -0.437 -4.357 -2.747 -2.019 ----- RESID 31 (A): 2.922 -0.102 -2.450 -3.848 -2.072 ----- RESID 32 (H): 0.661 0.722 -1.811 -1.777 -2.592 ----- RESID 33 (S): -1.794 0.178 -2.071 -1.993 -2.013 ----- RESID 34 (D): -0.097 -0.115 ----- -1.767 -1.845 ----- RESID 35 (L): -1.691 0.092 ----- -4.188 -3.390 ----- RESID 36 (D): 2.945 -0.294 -4.194 -3.562 -3.004 ----- RESID 37 (E): -2.049 -0.254 -2.459 -2.667 -3.394 ----- RESID 38 (R): 0.083 -0.157 -2.106 -2.918 1.082 ----- RESID 39 (A): -0.646 -0.331 -3.510 -2.545 -3.603 ----- RESID 40 (I): -1.688 -0.279 -3.418 -2.638 -2.639 ----- RESID 41 (E): -2.267 -0.329 -2.583 -2.703 -3.215 ----- RESID 42 (A): -0.656 -0.017 ----- -2.289 -3.176 ----- RESID 43 (L): 2.032 -0.100 -2.947 -2.775 -2.735 ----- RESID 44 (K): -1.660 -0.124 -4.455 -3.136 -2.752 ----- RESID 45 (E): -3.583 -0.104 -1.185 -2.259 -1.509 ----- RESID 46 (F): -0.670 -0.307 -0.715 -0.809 -4.023 ----- RESID 47 (N): -3.170 -0.155 -3.683 -3.126 -4.167 ----- RESID 48 (E): 1.174 -0.264 -3.907 -2.172 -1.999 ----- RESID 49 (D): -2.560 -0.295 -1.520 -2.073 -2.644 ----- RESID 50 (G): 0.839 ----- -4.047 -2.331 ----- ----- RESID 51 (A): -0.876 -0.203 -2.645 -2.456 -1.422 ----- RESID 52 (L): -2.570 -0.024 -2.109 -2.488 -3.604 ----- RESID 53 (A): 1.298 0.080 ----- -2.505 -2.571 ----- RESID 54 (V): 1.196 -0.045 ----- -3.592 -2.505 ----- RESID 55 (L): -0.793 -0.130 -2.999 -3.271 -2.371 ----- RESID 56 (Q): 0.949 -0.115 -3.910 -3.794 -3.265 ----- RESID 57 (Q): -1.020 -0.212 -1.125 -2.694 -3.814 ----- RESID 58 (F): 0.034 -0.267 -3.866 -1.923 -2.085 ----- RESID 59 (K): -1.140 -0.217 -4.814 -2.327 -3.184 ----- RESID 60 (D): -3.921 -0.051 -1.620 -3.075 -1.367 ----- RESID 61 (S): 2.801 -0.314 -3.575 -0.761 -4.061 ----- RESID 62 (D): -0.696 -0.211 ----- -3.292 -5.048 ----- RESID 63 (L): -0.574 -0.493 ----- -2.173 -2.175 ----- RESID 64 (S): -0.731 -0.375 -2.906 -1.857 -3.652 ----- RESID 65 (H): -1.629 0.133 -3.551 -3.762 -3.366 ----- RESID 66 (V): 2.384 -0.600 -3.323 -1.345 -4.667 ----- RESID 67 (Q): 4.635 -0.274 ----- -0.970 -2.411 ----- RESID 68 (N): -3.446 0.334 ----- -4.463 -1.394 ----- RESID 69 (K): 2.563 -0.051 ----- -1.463 -1.376 ----- RESID 70 (S): 1.268 0.072 ----- -1.690 -2.485 ----- RESID 71 (A): -1.833 -0.182 ----- -2.710 -3.082 ----- RESID 72 (F): 0.474 -0.105 -1.386 -2.830 -2.103 ----- RESID 73 (L): 0.199 -0.172 -2.402 -2.583 -3.852 ----- RESID 74 (C): -0.677 0.144 -2.364 -3.156 -3.314 ----- RESID 75 (G): 2.314 ----- -1.947 -2.776 ----- ----- RESID 76 (V): 0.567 -0.088 ----- -2.977 -3.325 ----- RESID 77 (M): -0.045 -0.405 ----- -2.011 -1.263 ----- RESID 78 (K): -0.245 -0.004 ----- -2.972 -2.910 ----- RESID 79 (T): -0.755 -0.171 ----- -3.437 -2.441 ----- RESID 80 (Y): 3.675 -0.348 ----- -2.870 -2.602 ----- RESID 81 (R): 1.376 -0.207 ----- -2.497 -2.603 ----- RESID 82 (Q): -2.935 -0.357 ----- -1.627 -2.207 ----- RESID 83 (R): -2.551 -0.410 ----- -1.802 -2.852 ----- RESID 84 (E): -0.493 -0.431 ----- -2.465 -3.467 ----- DATA CS_STAT_INFO N RMS: 1.970 ppm Count: 82 Average Difference: 0.168 +/- 1.975 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 80 Average Difference: 0.154 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 2.954 ppm Count: 60 Average Difference: 2.757 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 2.735 ppm Count: 83 Average Difference: 2.605 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 2.938 ppm Count: 79 Average Difference: 2.790 +/- 0.927 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.046 119.046 114.876 4.170 RESID 2 (S): HA 4.509 4.509 4.865 -0.356 RESID 2 (S): C 172.827 172.827 175.143 -2.316 RESID 2 (S): CA 55.872 55.872 56.212 -0.340 RESID 2 (S): CB 61.645 61.645 64.317 -2.672 RESID 3 (E): N 121.401 121.401 120.381 1.020 RESID 3 (E): HA 4.172 4.172 4.127 0.045 RESID 3 (E): C 174.375 174.375 178.025 -3.650 RESID 3 (E): CA 55.645 55.645 59.005 -3.360 RESID 3 (E): CB 26.263 26.263 29.395 -3.132 RESID 4 (N): N 117.467 117.467 118.332 -0.865 RESID 4 (N): HA 4.539 4.539 4.468 0.071 RESID 4 (N): C 172.792 172.792 176.819 -4.027 RESID 4 (N): CA 51.568 51.568 55.586 -4.018 RESID 4 (N): CB 36.628 36.628 38.330 -1.702 RESID 5 (F): N 121.588 121.588 120.344 1.244 RESID 5 (F): HA 3.979 3.979 4.066 -0.087 RESID 5 (F): CA 58.679 58.679 62.351 -3.672 RESID 5 (F): CB 36.226 36.226 38.688 -2.462 RESID 6 (Q): N 117.868 117.868 117.578 0.290 RESID 6 (Q): HA 3.478 3.478 3.775 -0.297 RESID 6 (Q): C 174.670 174.670 177.870 -3.200 RESID 6 (Q): CA 55.301 55.301 59.350 -4.049 RESID 6 (Q): CB 25.257 25.257 27.729 -2.472 RESID 7 (T): N 114.124 114.124 116.520 -2.396 RESID 7 (T): HA 3.862 3.862 3.984 -0.122 RESID 7 (T): C 173.949 173.949 176.592 -2.643 RESID 7 (T): CA 62.909 62.909 66.496 -3.587 RESID 7 (T): CB 65.814 65.814 68.260 -2.446 RESID 8 (L): N 121.809 121.809 121.920 -0.111 RESID 8 (L): HA 3.893 3.893 4.141 -0.248 RESID 8 (L): C 175.915 175.915 178.137 -2.222 RESID 8 (L): CA 54.612 54.612 57.521 -2.909 RESID 8 (L): CB 39.027 39.027 41.327 -2.300 RESID 9 (L): N 119.407 119.407 119.683 -0.276 RESID 9 (L): HA 3.999 3.999 3.998 0.001 RESID 9 (L): C 179.642 179.642 179.862 -0.220 RESID 9 (L): CA 54.393 54.393 57.671 -3.278 RESID 9 (L): CB 38.343 38.343 41.393 -3.050 RESID 10 (D): N 122.019 122.019 118.820 3.199 RESID 10 (D): HA 4.229 4.229 4.486 -0.257 RESID 10 (D): C 174.743 174.743 177.030 -2.287 RESID 10 (D): CA 53.829 53.829 55.912 -2.083 RESID 10 (D): CB 36.965 36.965 41.063 -4.098 RESID 11 (A): N 121.088 121.088 119.917 1.171 RESID 11 (A): HA 4.208 4.208 4.296 -0.088 RESID 11 (A): C 174.553 174.553 177.563 -3.010 RESID 11 (A): CA 49.682 49.682 52.448 -2.766 RESID 11 (A): CB 15.391 15.391 18.824 -3.433 RESID 12 (G): N 104.096 104.096 105.098 -1.002 RESID 12 (G): C 172.183 172.183 174.537 -2.354 RESID 12 (G): CA 42.150 42.150 44.718 -2.568 RESID 13 (L): N 120.523 120.523 122.257 -1.734 RESID 13 (L): HA 4.365 4.365 4.700 -0.335 RESID 13 (L): CA 50.153 50.153 52.273 -2.120 RESID 13 (L): CB 38.486 38.486 41.905 -3.419 RESID 14 (P): HA 4.351 4.351 4.486 -0.135 RESID 14 (P): C 174.611 174.611 177.809 -3.198 RESID 14 (P): CA 59.728 59.728 62.589 -2.861 RESID 14 (P): CB 29.803 29.803 32.692 -2.889 RESID 15 (Q): N 124.429 124.429 124.037 0.392 RESID 15 (Q): HA 3.689 3.689 3.916 -0.227 RESID 15 (Q): C 174.848 174.848 177.770 -2.922 RESID 15 (Q): CA 57.850 57.850 60.553 -2.703 RESID 15 (Q): CB 25.333 25.333 28.676 -3.343 RESID 16 (K): N 115.638 115.638 118.097 -2.459 RESID 16 (K): HA 4.022 4.022 4.086 -0.064 RESID 16 (K): C 176.800 176.800 178.978 -2.178 RESID 16 (K): CA 56.624 56.624 59.510 -2.886 RESID 16 (K): CB 29.837 29.837 31.464 -1.627 RESID 17 (V): N 118.513 118.513 118.951 -0.438 RESID 17 (V): HA 3.390 3.390 3.688 -0.298 RESID 17 (V): C 173.946 173.946 177.841 -3.895 RESID 17 (V): CA 62.811 62.811 65.791 -2.980 RESID 17 (V): CB 29.088 29.088 31.212 -2.124 RESID 18 (A): N 121.811 121.811 122.166 -0.355 RESID 18 (A): HA 3.733 3.733 3.978 -0.245 RESID 18 (A): C 176.571 176.571 179.924 -3.353 RESID 18 (A): CA 52.519 52.519 55.681 -3.162 RESID 18 (A): CB 15.616 15.616 18.161 -2.545 RESID 19 (E): N 116.183 116.183 117.287 -1.104 RESID 19 (E): HA 3.913 3.913 3.903 0.010 RESID 19 (E): C 176.184 176.184 179.468 -3.284 RESID 19 (E): CA 56.832 56.832 59.475 -2.643 RESID 19 (E): CB 27.114 27.114 29.460 -2.346 RESID 20 (K): N 120.202 120.202 118.847 1.355 RESID 20 (K): HA 4.063 4.063 4.136 -0.073 RESID 20 (K): C 175.707 175.707 179.091 -3.384 RESID 20 (K): CA 54.340 54.340 58.347 -4.007 RESID 20 (K): CB 27.152 27.152 32.216 -5.064 RESID 21 (L): N 120.188 120.188 120.098 0.090 RESID 21 (L): HA 3.904 3.904 4.105 -0.201 RESID 21 (L): C 175.138 175.138 178.754 -3.616 RESID 21 (L): CA 54.762 54.762 57.095 -2.333 RESID 21 (L): CB 38.389 38.389 41.872 -3.483 RESID 22 (D): N 118.729 118.729 120.400 -1.671 RESID 22 (D): HA 4.425 4.425 4.567 -0.142 RESID 22 (D): C 175.147 175.147 178.614 -3.467 RESID 22 (D): CA 55.276 55.276 57.734 -2.458 RESID 22 (D): CB 39.303 39.303 40.866 -1.563 RESID 23 (E): N 117.201 117.201 118.872 -1.671 RESID 23 (E): HA 3.889 3.889 4.075 -0.186 RESID 23 (E): C 177.140 177.140 178.757 -1.617 RESID 23 (E): CA 56.749 56.749 59.018 -2.269 RESID 23 (E): CB 27.041 27.041 29.545 -2.504 RESID 24 (I): N 121.465 121.465 118.314 3.151 RESID 24 (I): HA 3.607 3.607 3.691 -0.084 RESID 24 (I): C 174.918 174.918 177.382 -2.464 RESID 24 (I): CA 63.184 63.184 63.988 -0.804 RESID 24 (I): CB 34.967 34.967 37.749 -2.782 RESID 25 (Y): N 120.955 120.955 117.156 3.799 RESID 25 (Y): HA 4.812 4.812 4.947 -0.135 RESID 25 (Y): C 179.018 179.018 178.140 0.878 RESID 25 (Y): CA 56.172 56.172 58.773 -2.601 RESID 25 (Y): CB 34.419 34.419 38.292 -3.873 RESID 26 (V): N 123.429 123.429 118.901 4.528 RESID 26 (V): HA 3.591 3.591 3.937 -0.346 RESID 26 (V): C 175.383 175.383 176.974 -1.591 RESID 26 (V): CA 63.501 63.501 64.099 -0.598 RESID 26 (V): CB 28.993 28.993 31.761 -2.768 RESID 27 (A): N 120.082 120.082 120.528 -0.446 RESID 27 (A): HA 4.205 4.205 4.482 -0.277 RESID 27 (A): C 175.640 175.640 177.805 -2.165 RESID 27 (A): CA 50.270 50.270 51.551 -1.281 RESID 27 (A): CB 15.992 15.992 18.750 -2.758 RESID 28 (G): N 105.543 105.543 107.806 -2.263 RESID 28 (G): C 172.315 172.315 175.035 -2.720 RESID 28 (G): CA 42.539 42.539 46.321 -3.782 RESID 29 (L): N 119.155 119.155 119.120 0.035 RESID 29 (L): HA 4.005 4.005 4.233 -0.228 RESID 29 (L): C 173.807 173.807 176.565 -2.758 RESID 29 (L): CA 54.080 54.080 56.738 -2.658 RESID 29 (L): CB 39.786 39.786 42.789 -3.003 RESID 30 (V): N 109.334 109.334 109.759 -0.425 RESID 30 (V): HA 4.216 4.216 4.629 -0.413 RESID 30 (V): C 170.244 170.244 174.711 -4.467 RESID 30 (V): CA 56.444 56.444 59.614 -3.170 RESID 30 (V): CB 32.365 32.365 34.548 -2.183 RESID 31 (A): N 126.238 126.238 123.461 2.777 RESID 31 (A): HA 4.559 4.559 4.843 -0.284 RESID 31 (A): C 176.016 176.016 178.544 -2.528 RESID 31 (A): CA 47.470 47.470 50.827 -3.357 RESID 31 (A): CB 18.040 18.040 20.606 -2.566 RESID 32 (H): N 120.680 120.680 117.834 2.846 RESID 32 (H): HA 3.990 3.990 3.447 0.543 RESID 32 (H): C 174.379 174.379 174.738 -0.359 RESID 32 (H): CA 56.668 56.668 57.960 -1.292 RESID 32 (H): CB 26.452 26.452 29.126 -2.674 RESID 33 (S): N 109.997 109.997 111.994 -1.997 RESID 33 (S): HA 4.125 4.125 4.480 -0.355 RESID 33 (S): C 172.444 172.444 174.615 -2.171 RESID 33 (S): CA 56.158 56.158 57.294 -1.136 RESID 33 (S): CB 60.045 60.045 63.539 -3.494 RESID 34 (D): N 119.785 119.785 122.414 -2.629 RESID 34 (D): HA 4.520 4.520 4.712 -0.192 RESID 34 (D): CA 53.516 53.516 55.220 -1.704 RESID 34 (D): CB 39.490 39.490 41.460 -1.970 RESID 35 (L): N 118.248 118.248 118.952 -0.704 RESID 35 (L): HA 4.453 4.453 4.598 -0.145 RESID 35 (L): CA 50.364 50.364 54.474 -4.110 RESID 35 (L): CB 38.642 38.642 43.118 -4.476 RESID 36 (D): N 122.922 122.922 116.545 6.377 RESID 36 (D): HA 4.425 4.425 4.832 -0.407 RESID 36 (D): C 173.050 173.050 176.411 -3.361 RESID 36 (D): CA 49.746 49.746 52.264 -2.518 RESID 36 (D): CB 39.169 39.169 42.148 -2.979 RESID 37 (E): N 119.277 119.277 119.019 0.258 RESID 37 (E): HA 3.826 3.826 4.092 -0.266 RESID 37 (E): C 175.878 175.878 178.454 -2.576 RESID 37 (E): CA 56.924 56.924 59.590 -2.666 RESID 37 (E): CB 26.411 26.411 29.775 -3.364 RESID 38 (R): N 117.965 117.965 118.707 -0.742 RESID 38 (R): HA 3.932 3.932 4.057 -0.125 RESID 38 (R): C 176.285 176.285 178.489 -2.204 RESID 38 (R): CA 55.806 55.806 58.891 -3.085 RESID 38 (R): CB 30.966 30.966 29.855 1.111 RESID 39 (A): N 123.247 123.247 123.134 0.113 RESID 39 (A): HA 3.878 3.878 4.154 -0.276 RESID 39 (A): C 175.872 175.872 179.356 -3.484 RESID 39 (A): CA 52.242 52.242 55.262 -3.020 RESID 39 (A): CB 15.191 15.191 18.359 -3.168 RESID 40 (I): N 116.462 116.462 119.114 -2.652 RESID 40 (I): HA 3.444 3.444 3.796 -0.352 RESID 40 (I): C 175.056 175.056 178.448 -3.392 RESID 40 (I): CA 60.848 60.848 63.297 -2.449 RESID 40 (I): CB 33.621 33.621 36.474 -2.853 RESID 41 (E): N 117.817 117.817 120.814 -2.997 RESID 41 (E): HA 3.785 3.785 3.894 -0.109 RESID 41 (E): C 176.503 176.503 178.674 -2.171 RESID 41 (E): CA 56.411 56.411 59.520 -3.109 RESID 41 (E): CB 26.360 26.360 29.304 -2.944 RESID 42 (A): N 120.852 120.852 121.562 -0.710 RESID 42 (A): HA 4.068 4.068 4.113 -0.045 RESID 42 (A): CA 51.977 51.977 54.588 -2.611 RESID 42 (A): CB 15.329 15.329 18.368 -3.039 RESID 43 (L): N 120.443 120.443 119.050 1.393 RESID 43 (L): HA 4.139 4.139 4.054 0.085 RESID 43 (L): C 176.351 176.351 179.487 -3.136 RESID 43 (L): CA 54.853 54.853 57.848 -2.995 RESID 43 (L): CB 39.586 39.586 42.116 -2.530 RESID 44 (K): N 116.644 116.644 118.970 -2.326 RESID 44 (K): HA 4.025 4.025 4.070 -0.045 RESID 44 (K): C 174.406 174.406 179.327 -4.921 RESID 44 (K): CA 55.431 55.431 59.215 -3.784 RESID 44 (K): CB 29.673 29.673 32.512 -2.839 RESID 45 (E): N 115.882 115.882 119.659 -3.777 RESID 45 (E): HA 4.014 4.014 4.171 -0.157 RESID 45 (E): C 174.383 174.383 175.572 -1.189 RESID 45 (E): CA 54.281 54.281 56.294 -2.013 RESID 45 (E): CB 26.997 26.997 28.509 -1.512 RESID 46 (F): N 118.293 118.293 118.647 -0.354 RESID 46 (F): HA 4.348 4.348 4.601 -0.253 RESID 46 (F): C 173.933 173.933 173.938 -0.005 RESID 46 (F): CA 55.339 55.339 56.651 -1.312 RESID 46 (F): CB 38.417 38.417 42.222 -3.805 RESID 47 (N): N 117.552 117.552 121.305 -3.753 RESID 47 (N): HA 4.607 4.607 4.693 -0.086 RESID 47 (N): C 172.500 172.500 176.316 -3.816 RESID 47 (N): CA 49.660 49.660 53.091 -3.431 RESID 47 (N): CB 35.186 35.186 39.218 -4.032 RESID 48 (E): N 121.194 121.194 120.468 0.726 RESID 48 (E): HA 3.678 3.678 3.897 -0.219 RESID 48 (E): C 174.313 174.313 178.329 -4.016 RESID 48 (E): CA 58.386 58.386 60.678 -2.292 RESID 48 (E): CB 27.594 27.594 29.582 -1.988 RESID 49 (D): N 115.316 115.316 117.785 -2.469 RESID 49 (D): HA 4.223 4.223 4.496 -0.273 RESID 49 (D): C 176.778 176.778 178.264 -1.486 RESID 49 (D): CA 54.688 54.688 57.519 -2.831 RESID 49 (D): CB 37.441 37.441 40.237 -2.796 RESID 50 (G): N 109.745 109.745 108.111 1.634 RESID 50 (G): C 171.469 171.469 175.340 -3.871 RESID 50 (G): CA 44.341 44.341 46.360 -2.019 RESID 51 (A): N 123.698 123.698 124.673 -0.975 RESID 51 (A): HA 3.367 3.367 3.578 -0.211 RESID 51 (A): C 177.022 177.022 179.496 -2.474 RESID 51 (A): CA 52.163 52.163 54.694 -2.531 RESID 51 (A): CB 16.810 16.810 18.196 -1.386 RESID 52 (L): N 115.728 115.728 118.776 -3.048 RESID 52 (L): HA 3.788 3.788 3.910 -0.122 RESID 52 (L): C 176.760 176.760 178.720 -1.960 RESID 52 (L): CA 55.261 55.261 57.466 -2.205 RESID 52 (L): CB 38.006 38.006 40.578 -2.572 RESID 53 (A): N 123.490 123.490 122.024 1.466 RESID 53 (A): HA 4.020 4.020 3.852 0.168 RESID 53 (A): CA 52.438 52.438 54.719 -2.281 RESID 53 (A): CB 15.446 15.446 17.839 -2.393 RESID 54 (V): N 119.648 119.648 117.703 1.945 RESID 54 (V): HA 3.078 3.078 3.345 -0.267 RESID 54 (V): CA 62.949 62.949 65.798 -2.849 RESID 54 (V): CB 28.357 28.357 30.550 -2.193 RESID 55 (L): N 118.185 118.185 118.454 -0.269 RESID 55 (L): HA 3.841 3.841 4.043 -0.202 RESID 55 (L): C 175.988 175.988 179.056 -3.068 RESID 55 (L): CA 54.655 54.655 57.537 -2.882 RESID 55 (L): CB 38.850 38.850 41.698 -2.848 RESID 56 (Q): N 120.271 120.271 118.831 1.440 RESID 56 (Q): HA 3.755 3.755 3.881 -0.126 RESID 56 (Q): C 174.357 174.357 178.444 -4.087 RESID 56 (Q): CA 55.719 55.719 59.194 -3.475 RESID 56 (Q): CB 25.217 25.217 28.189 -2.972 RESID 57 (Q): N 117.610 117.610 117.691 -0.081 RESID 57 (Q): HA 3.995 3.995 4.322 -0.327 RESID 57 (Q): C 177.125 177.125 177.521 -0.396 RESID 57 (Q): CA 56.060 56.060 56.946 -0.886 RESID 57 (Q): CB 25.148 25.148 28.956 -3.808 RESID 58 (F): N 120.365 120.365 121.091 -0.726 RESID 58 (F): HA 4.200 4.200 4.384 -0.184 RESID 58 (F): C 172.960 172.960 176.868 -3.908 RESID 58 (F): CA 58.622 58.622 60.444 -1.821 RESID 58 (F): CB 37.309 37.309 39.279 -1.970 RESID 59 (K): N 117.757 117.757 117.298 0.459 RESID 59 (K): HA 3.627 3.627 3.851 -0.224 RESID 59 (K): C 174.015 174.015 178.311 -4.296 RESID 59 (K): CA 56.227 56.227 58.013 -1.786 RESID 59 (K): CB 29.478 29.478 32.631 -3.153 RESID 60 (D): N 116.580 116.580 120.283 -3.703 RESID 60 (D): HA 4.630 4.630 4.742 -0.112 RESID 60 (D): C 174.154 174.154 175.457 -1.303 RESID 60 (D): CA 51.754 51.754 53.999 -2.245 RESID 60 (D): CB 38.013 38.013 39.878 -1.865 RESID 61 (S): N 117.142 117.142 114.440 2.702 RESID 61 (S): HA 4.383 4.383 4.622 -0.239 RESID 61 (S): C 169.538 169.538 172.836 -3.298 RESID 61 (S): CA 56.682 56.682 57.660 -0.978 RESID 61 (S): CB 61.698 61.698 65.332 -3.634 RESID 62 (D): N 120.580 120.580 121.504 -0.924 RESID 62 (D): HA 4.550 4.550 4.745 -0.195 RESID 62 (D): CA 50.266 50.266 53.417 -3.151 RESID 62 (D): CB 36.179 36.179 40.975 -4.796 RESID 63 (L): N 126.269 126.269 125.855 0.414 RESID 63 (L): HA 3.811 3.811 4.334 -0.523 RESID 63 (L): CA 51.921 51.921 53.849 -1.928 RESID 63 (L): CB 39.003 39.003 41.428 -2.425 RESID 64 (S): N 116.388 116.388 116.369 0.019 RESID 64 (S): HA 3.862 3.862 4.247 -0.385 RESID 64 (S): C 172.812 172.812 175.013 -2.201 RESID 64 (S): CA 58.914 58.914 60.167 -1.253 RESID 64 (S): CB 59.851 59.851 63.211 -3.360 RESID 65 (H): N 117.601 117.601 118.389 -0.788 RESID 65 (H): HA 4.713 4.713 4.716 -0.003 RESID 65 (H): C 171.008 171.008 173.879 -2.871 RESID 65 (H): CA 52.236 52.236 54.642 -2.406 RESID 65 (H): CB 25.765 25.765 31.082 -5.317 RESID 66 (V): N 121.466 121.466 121.226 0.240 RESID 66 (V): HA 3.857 3.857 4.222 -0.365 RESID 66 (V): C 172.336 172.336 176.155 -3.819 RESID 66 (V): CA 59.147 59.147 61.536 -2.389 RESID 66 (V): CB 29.577 29.577 33.625 -4.048 RESID 67 (Q): N 127.282 127.282 125.747 1.535 RESID 67 (Q): HA 4.149 4.149 4.345 -0.196 RESID 67 (Q): CA 55.100 55.100 57.224 -2.124 RESID 67 (Q): CB 26.315 26.315 29.215 -2.900 RESID 68 (N): N 117.044 117.044 117.734 -0.690 RESID 68 (N): HA 4.935 4.935 4.912 0.023 RESID 68 (N): CA 48.730 48.730 52.403 -3.673 RESID 68 (N): CB 35.131 35.131 40.552 -5.421 RESID 69 (K): N 125.145 125.145 123.532 1.613 RESID 69 (K): HA 3.933 3.933 4.234 -0.301 RESID 69 (K): CA 57.605 57.605 59.043 -1.438 RESID 69 (K): CB 30.295 30.295 32.215 -1.919 RESID 70 (S): N 116.020 116.020 114.841 1.179 RESID 70 (S): HA 4.220 4.220 4.230 -0.010 RESID 70 (S): CA 59.898 59.898 61.737 -1.839 RESID 70 (S): CB 59.848 59.848 62.439 -2.591 RESID 71 (A): N 123.444 123.444 124.107 -0.663 RESID 71 (A): HA 3.974 3.974 4.257 -0.283 RESID 71 (A): CA 51.870 51.870 54.311 -2.441 RESID 71 (A): CB 15.067 15.067 18.098 -3.031 RESID 72 (F): N 120.178 120.178 120.715 -0.537 RESID 72 (F): HA 4.142 4.142 4.336 -0.194 RESID 72 (F): C 175.653 175.653 176.886 -1.233 RESID 72 (F): CA 58.917 58.917 61.749 -2.832 RESID 72 (F): CB 37.354 37.354 40.060 -2.706 RESID 73 (L): N 121.921 121.921 121.968 -0.047 RESID 73 (L): HA 3.753 3.753 4.024 -0.271 RESID 73 (L): C 175.921 175.921 178.166 -2.245 RESID 73 (L): CA 55.684 55.684 58.602 -2.918 RESID 73 (L): CB 37.424 37.424 41.720 -4.296 RESID 74 (C): N 116.964 116.964 116.095 0.869 RESID 74 (C): HA 4.112 4.112 4.160 -0.048 RESID 74 (C): C 174.901 174.901 176.962 -2.061 RESID 74 (C): CA 61.104 61.104 61.702 -0.598 RESID 74 (C): CB 23.632 23.632 26.237 -2.605 RESID 75 (G): N 110.524 110.524 109.856 0.668 RESID 75 (G): C 173.633 173.633 175.657 -2.024 RESID 75 (G): CA 44.385 44.385 46.865 -2.481 RESID 76 (V): N 124.398 124.398 123.345 1.053 RESID 76 (V): HA 3.511 3.511 3.672 -0.161 RESID 76 (V): CA 63.391 63.391 66.247 -2.856 RESID 76 (V): CB 28.499 28.499 31.593 -3.094 RESID 77 (M): N 118.057 118.057 117.817 0.240 RESID 77 (M): HA 3.755 3.755 4.213 -0.458 RESID 77 (M): CA 57.770 57.770 60.082 -2.312 RESID 77 (M): CB 31.029 31.029 32.074 -1.045 RESID 78 (K): N 118.765 118.765 119.778 -1.013 RESID 78 (K): HA 3.967 3.967 4.103 -0.136 RESID 78 (K): CA 57.157 57.157 59.288 -2.131 RESID 78 (K): CB 29.592 29.592 31.918 -2.326 RESID 79 (T): N 114.076 114.076 114.582 -0.506 RESID 79 (T): HA 3.893 3.893 4.109 -0.216 RESID 79 (T): CA 62.715 62.715 65.597 -2.882 RESID 79 (T): CB 65.978 65.978 68.333 -2.355 RESID 80 (Y): N 123.194 123.194 121.915 1.279 RESID 80 (Y): HA 4.018 4.018 4.273 -0.255 RESID 80 (Y): CA 58.832 58.832 61.813 -2.981 RESID 80 (Y): CB 36.159 36.159 38.362 -2.203 RESID 81 (R): N 118.541 118.541 116.589 1.952 RESID 81 (R): HA 4.056 4.056 4.373 -0.317 RESID 81 (R): CA 55.189 55.189 57.192 -2.003 RESID 81 (R): CB 27.670 27.670 30.520 -2.849 RESID 82 (Q): N 117.664 117.664 119.649 -1.985 RESID 82 (Q): HA 4.111 4.111 4.885 -0.773 RESID 82 (Q): CA 53.880 53.880 54.938 -1.058 RESID 82 (Q): CB 25.988 25.988 28.744 -2.756 RESID 83 (R): N 119.552 119.552 119.673 -0.121 RESID 83 (R): HA 4.115 4.115 4.405 -0.290 RESID 83 (R): CA 53.889 53.889 55.729 -1.840 RESID 83 (R): CB 27.811 27.811 30.791 -2.980 RESID 84 (E): N 121.362 121.362 121.294 0.068 RESID 84 (E): HA 4.133 4.133 4.282 -0.149 RESID 84 (E): CA 53.838 53.838 56.462 -2.624 RESID 84 (E): CB 27.445 27.445 30.579 -3.134 N HA C CA CB H RESID 3 (E): 1.020 0.045 -3.650 -3.360 -3.132 ----- RESID 4 (N): -0.865 0.071 -4.027 -4.018 -1.702 ----- RESID 5 (F): 1.244 -0.087 ----- -3.672 -2.462 ----- RESID 6 (Q): 0.290 -0.297 -3.200 -4.049 -2.472 ----- RESID 7 (T): -2.396 -0.122 -2.643 -3.587 -2.446 ----- RESID 8 (L): -0.111 -0.248 -2.222 -2.909 -2.300 ----- RESID 9 (L): -0.276 0.001 -0.220 -3.278 -3.050 ----- RESID 10 (D): 3.199 -0.257 -2.287 -2.083 -4.098 ----- RESID 11 (A): 1.171 -0.088 -3.010 -2.766 -3.433 ----- RESID 12 (G): -1.002 ----- -2.354 -2.568 ----- ----- RESID 13 (L): -1.734 -0.335 ----- -2.120 -3.419 ----- RESID 14 (P): ----- -0.135 -3.198 -2.861 -2.889 ----- RESID 15 (Q): 0.392 -0.227 -2.922 -2.703 -3.343 ----- RESID 16 (K): -2.459 -0.064 -2.178 -2.886 -1.627 ----- RESID 17 (V): -0.438 -0.298 -3.895 -2.980 -2.124 ----- RESID 18 (A): -0.355 -0.245 -3.353 -3.162 -2.545 ----- RESID 19 (E): -1.104 0.010 -3.284 -2.643 -2.346 ----- RESID 20 (K): 1.355 -0.073 -3.384 -4.007 -5.064 ----- RESID 21 (L): 0.090 -0.201 -3.616 -2.333 -3.483 ----- RESID 22 (D): -1.671 -0.142 -3.467 -2.458 -1.563 ----- RESID 23 (E): -1.671 -0.186 -1.617 -2.269 -2.504 ----- RESID 24 (I): 3.151 -0.084 -2.464 -0.804 -2.782 ----- RESID 25 (Y): 3.799 -0.135 0.878 -2.601 -3.873 ----- RESID 26 (V): 4.528 -0.346 -1.591 -0.598 -2.768 ----- RESID 27 (A): -0.446 -0.277 -2.165 -1.281 -2.758 ----- RESID 28 (G): -2.263 ----- -2.720 -3.782 ----- ----- RESID 29 (L): 0.035 -0.228 -2.758 -2.658 -3.003 ----- RESID 30 (V): -0.425 -0.413 -4.467 -3.170 -2.183 ----- RESID 31 (A): 2.777 -0.284 -2.528 -3.357 -2.566 ----- RESID 32 (H): 2.846 0.543 -0.359 -1.292 -2.674 ----- RESID 33 (S): -1.997 -0.355 -2.171 -1.136 -3.494 ----- RESID 34 (D): -2.629 -0.192 ----- -1.704 -1.970 ----- RESID 35 (L): -0.704 -0.145 ----- -4.110 -4.476 ----- RESID 36 (D): 6.377 -0.407 -3.361 -2.518 -2.979 ----- RESID 37 (E): 0.258 -0.266 -2.576 -2.666 -3.364 ----- RESID 38 (R): -0.742 -0.125 -2.204 -3.085 1.111 ----- RESID 39 (A): 0.113 -0.276 -3.484 -3.020 -3.168 ----- RESID 40 (I): -2.652 -0.352 -3.392 -2.449 -2.853 ----- RESID 41 (E): -2.997 -0.109 -2.171 -3.109 -2.944 ----- RESID 42 (A): -0.710 -0.045 ----- -2.611 -3.039 ----- RESID 43 (L): 1.393 0.085 -3.136 -2.995 -2.530 ----- RESID 44 (K): -2.326 -0.045 -4.921 -3.784 -2.839 ----- RESID 45 (E): -3.777 -0.157 -1.189 -2.013 -1.512 ----- RESID 46 (F): -0.354 -0.253 -0.005 -1.312 -3.805 ----- RESID 47 (N): -3.753 -0.086 -3.816 -3.431 -4.032 ----- RESID 48 (E): 0.726 -0.219 -4.016 -2.292 -1.988 ----- RESID 49 (D): -2.469 -0.273 -1.486 -2.831 -2.796 ----- RESID 50 (G): 1.634 ----- -3.871 -2.019 ----- ----- RESID 51 (A): -0.975 -0.211 -2.474 -2.531 -1.386 ----- RESID 52 (L): -3.048 -0.122 -1.960 -2.205 -2.572 ----- RESID 53 (A): 1.466 0.168 ----- -2.281 -2.393 ----- RESID 54 (V): 1.945 -0.267 ----- -2.849 -2.193 ----- RESID 55 (L): -0.269 -0.202 -3.068 -2.882 -2.848 ----- RESID 56 (Q): 1.440 -0.126 -4.087 -3.475 -2.972 ----- RESID 57 (Q): -0.081 -0.327 -0.396 -0.886 -3.808 ----- RESID 58 (F): -0.726 -0.184 -3.908 -1.821 -1.970 ----- RESID 59 (K): 0.459 -0.224 -4.296 -1.786 -3.153 ----- RESID 60 (D): -3.703 -0.112 -1.303 -2.245 -1.865 ----- RESID 61 (S): 2.702 -0.239 -3.298 -0.978 -3.634 ----- RESID 62 (D): -0.924 -0.195 ----- -3.151 -4.796 ----- RESID 63 (L): 0.414 -0.523 ----- -1.928 -2.425 ----- RESID 64 (S): 0.019 -0.385 -2.201 -1.253 -3.360 ----- RESID 65 (H): -0.788 -0.003 -2.871 -2.406 -5.317 ----- RESID 66 (V): 0.240 -0.365 -3.819 -2.389 -4.048 ----- RESID 67 (Q): 1.535 -0.196 ----- -2.124 -2.900 ----- RESID 68 (N): -0.690 0.023 ----- -3.673 -5.421 ----- RESID 69 (K): 1.613 -0.301 ----- -1.438 -1.919 ----- RESID 70 (S): 1.179 -0.010 ----- -1.839 -2.591 ----- RESID 71 (A): -0.663 -0.283 ----- -2.441 -3.031 ----- RESID 72 (F): -0.537 -0.194 -1.233 -2.832 -2.706 ----- RESID 73 (L): -0.047 -0.271 -2.245 -2.918 -4.296 ----- RESID 74 (C): 0.869 -0.048 -2.061 -0.598 -2.605 ----- RESID 75 (G): 0.668 ----- -2.024 -2.481 ----- ----- RESID 76 (V): 1.053 -0.161 ----- -2.856 -3.094 ----- RESID 77 (M): 0.240 -0.458 ----- -2.312 -1.045 ----- RESID 78 (K): -1.013 -0.136 ----- -2.131 -2.326 ----- RESID 79 (T): -0.506 -0.216 ----- -2.882 -2.355 ----- RESID 80 (Y): 1.279 -0.255 ----- -2.981 -2.203 ----- RESID 81 (R): 1.952 -0.317 ----- -2.003 -2.849 ----- RESID 82 (Q): -1.985 -0.773 ----- -1.058 -2.756 ----- RESID 83 (R): -0.121 -0.290 ----- -1.840 -2.980 ----- RESID 84 (E): 0.068 -0.149 ----- -2.624 -3.134 ----- DATA CS_STAT_INFO N RMS: 1.914 ppm Count: 82 Average Difference: -0.016 +/- 1.925 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 80 Average Difference: 0.191 +/- 0.168 ppm DATA CS_STAT_INFO C RMS: 2.877 ppm Count: 60 Average Difference: 2.634 +/- 1.167 ppm DATA CS_STAT_INFO CA RMS: 2.622 ppm Count: 83 Average Difference: 2.479 +/- 0.859 ppm DATA CS_STAT_INFO CB RMS: 3.004 ppm Count: 79 Average Difference: 2.847 +/- 0.966 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.046 119.046 114.473 4.573 RESID 2 (S): HA 4.509 4.509 4.810 -0.301 RESID 2 (S): C 172.827 172.827 174.718 -1.891 RESID 2 (S): CA 55.872 55.872 56.859 -0.987 RESID 2 (S): CB 61.645 61.645 65.598 -3.953 RESID 3 (E): N 121.401 121.401 122.173 -0.772 RESID 3 (E): HA 4.172 4.172 3.918 0.254 RESID 3 (E): C 174.375 174.375 177.978 -3.603 RESID 3 (E): CA 55.645 55.645 59.839 -4.194 RESID 3 (E): CB 26.263 26.263 29.533 -3.270 RESID 4 (N): N 117.467 117.467 117.398 0.069 RESID 4 (N): HA 4.539 4.539 4.318 0.221 RESID 4 (N): C 172.792 172.792 177.448 -4.656 RESID 4 (N): CA 51.568 51.568 55.724 -4.156 RESID 4 (N): CB 36.628 36.628 38.081 -1.453 RESID 5 (F): N 121.588 121.588 121.837 -0.249 RESID 5 (F): HA 3.979 3.979 4.109 -0.130 RESID 5 (F): CA 58.679 58.679 62.248 -3.569 RESID 5 (F): CB 36.226 36.226 38.924 -2.698 RESID 6 (Q): N 117.868 117.868 117.503 0.365 RESID 6 (Q): HA 3.478 3.478 3.929 -0.451 RESID 6 (Q): C 174.670 174.670 178.362 -3.692 RESID 6 (Q): CA 55.301 55.301 58.650 -3.349 RESID 6 (Q): CB 25.257 25.257 28.040 -2.783 RESID 7 (T): N 114.124 114.124 116.956 -2.832 RESID 7 (T): HA 3.862 3.862 3.941 -0.079 RESID 7 (T): C 173.949 173.949 176.769 -2.820 RESID 7 (T): CA 62.909 62.909 66.267 -3.358 RESID 7 (T): CB 65.814 65.814 68.530 -2.716 RESID 8 (L): N 121.809 121.809 121.966 -0.157 RESID 8 (L): HA 3.893 3.893 3.927 -0.034 RESID 8 (L): C 175.915 175.915 178.472 -2.557 RESID 8 (L): CA 54.612 54.612 57.695 -3.083 RESID 8 (L): CB 39.027 39.027 41.540 -2.513 RESID 9 (L): N 119.407 119.407 115.298 4.109 RESID 9 (L): HA 3.999 3.999 3.997 0.002 RESID 9 (L): C 179.642 179.642 177.719 1.923 RESID 9 (L): CA 54.393 54.393 56.331 -1.938 RESID 9 (L): CB 38.343 38.343 40.892 -2.550 RESID 10 (D): N 122.019 122.019 117.167 4.852 RESID 10 (D): HA 4.229 4.229 4.585 -0.356 RESID 10 (D): C 174.743 174.743 176.792 -2.049 RESID 10 (D): CA 53.829 53.829 54.972 -1.143 RESID 10 (D): CB 36.965 36.965 41.727 -4.762 RESID 11 (A): N 121.088 121.088 120.786 0.302 RESID 11 (A): HA 4.208 4.208 4.313 -0.105 RESID 11 (A): C 174.553 174.553 177.612 -3.059 RESID 11 (A): CA 49.682 49.682 52.808 -3.126 RESID 11 (A): CB 15.391 15.391 18.862 -3.471 RESID 12 (G): N 104.096 104.096 104.443 -0.347 RESID 12 (G): C 172.183 172.183 173.873 -1.690 RESID 12 (G): CA 42.150 42.150 44.786 -2.636 RESID 13 (L): N 120.523 120.523 120.513 0.010 RESID 13 (L): HA 4.365 4.365 4.839 -0.474 RESID 13 (L): CA 50.153 50.153 51.431 -1.278 RESID 13 (L): CB 38.486 38.486 43.078 -4.592 RESID 14 (P): HA 4.351 4.351 4.580 -0.229 RESID 14 (P): C 174.611 174.611 177.165 -2.554 RESID 14 (P): CA 59.728 59.728 62.353 -2.626 RESID 14 (P): CB 29.803 29.803 32.810 -3.007 RESID 15 (Q): N 124.429 124.429 122.126 2.303 RESID 15 (Q): HA 3.689 3.689 3.907 -0.218 RESID 15 (Q): C 174.848 174.848 177.635 -2.787 RESID 15 (Q): CA 57.850 57.850 59.940 -2.090 RESID 15 (Q): CB 25.333 25.333 28.737 -3.404 RESID 16 (K): N 115.638 115.638 117.041 -1.403 RESID 16 (K): HA 4.022 4.022 4.120 -0.098 RESID 16 (K): C 176.800 176.800 177.639 -0.839 RESID 16 (K): CA 56.624 56.624 59.131 -2.507 RESID 16 (K): CB 29.837 29.837 32.015 -2.178 RESID 17 (V): N 118.513 118.513 117.424 1.089 RESID 17 (V): HA 3.390 3.390 3.837 -0.447 RESID 17 (V): C 173.946 173.946 178.006 -4.060 RESID 17 (V): CA 62.811 62.811 65.672 -2.861 RESID 17 (V): CB 29.088 29.088 31.840 -2.752 RESID 18 (A): N 121.811 121.811 123.154 -1.343 RESID 18 (A): HA 3.733 3.733 3.978 -0.245 RESID 18 (A): C 176.571 176.571 179.665 -3.094 RESID 18 (A): CA 52.519 52.519 55.367 -2.848 RESID 18 (A): CB 15.616 15.616 17.890 -2.274 RESID 19 (E): N 116.183 116.183 116.040 0.143 RESID 19 (E): HA 3.913 3.913 4.280 -0.367 RESID 19 (E): C 176.184 176.184 178.192 -2.008 RESID 19 (E): CA 56.832 56.832 58.779 -1.946 RESID 19 (E): CB 27.114 27.114 29.796 -2.682 RESID 20 (K): N 120.202 120.202 115.700 4.502 RESID 20 (K): HA 4.063 4.063 4.445 -0.382 RESID 20 (K): C 175.707 175.707 176.356 -0.649 RESID 20 (K): CA 54.340 54.340 56.386 -2.046 RESID 20 (K): CB 27.152 27.152 32.774 -5.622 RESID 21 (L): N 120.188 120.188 121.617 -1.429 RESID 21 (L): HA 3.904 3.904 4.498 -0.594 RESID 21 (L): C 175.138 175.138 178.491 -3.353 RESID 21 (L): CA 54.762 54.762 56.089 -1.327 RESID 21 (L): CB 38.389 38.389 43.419 -5.030 RESID 22 (D): N 118.729 118.729 122.093 -3.364 RESID 22 (D): HA 4.425 4.425 4.629 -0.204 RESID 22 (D): C 175.147 175.147 178.421 -3.274 RESID 22 (D): CA 55.276 55.276 57.886 -2.610 RESID 22 (D): CB 39.303 39.303 40.812 -1.509 RESID 23 (E): N 117.201 117.201 119.367 -2.166 RESID 23 (E): HA 3.889 3.889 4.123 -0.234 RESID 23 (E): C 177.140 177.140 178.730 -1.590 RESID 23 (E): CA 56.749 56.749 59.092 -2.343 RESID 23 (E): CB 27.041 27.041 29.200 -2.159 RESID 24 (I): N 121.465 121.465 118.717 2.748 RESID 24 (I): HA 3.607 3.607 3.685 -0.078 RESID 24 (I): C 174.918 174.918 177.062 -2.144 RESID 24 (I): CA 63.184 63.184 63.924 -0.740 RESID 24 (I): CB 34.967 34.967 37.549 -2.582 RESID 25 (Y): N 120.955 120.955 118.311 2.644 RESID 25 (Y): HA 4.812 4.812 4.779 0.033 RESID 25 (Y): C 179.018 179.018 178.978 0.040 RESID 25 (Y): CA 56.172 56.172 59.270 -3.098 RESID 25 (Y): CB 34.419 34.419 38.721 -4.302 RESID 26 (V): N 123.429 123.429 121.317 2.112 RESID 26 (V): HA 3.591 3.591 3.666 -0.075 RESID 26 (V): C 175.383 175.383 177.307 -1.924 RESID 26 (V): CA 63.501 63.501 65.968 -2.467 RESID 26 (V): CB 28.993 28.993 31.913 -2.920 RESID 27 (A): N 120.082 120.082 120.202 -0.120 RESID 27 (A): HA 4.205 4.205 4.398 -0.193 RESID 27 (A): C 175.640 175.640 177.542 -1.902 RESID 27 (A): CA 50.270 50.270 51.776 -1.506 RESID 27 (A): CB 15.992 15.992 19.125 -3.133 RESID 28 (G): N 105.543 105.543 107.209 -1.666 RESID 28 (G): C 172.315 172.315 174.694 -2.379 RESID 28 (G): CA 42.539 42.539 45.688 -3.149 RESID 29 (L): N 119.155 119.155 119.170 -0.015 RESID 29 (L): HA 4.005 4.005 4.503 -0.498 RESID 29 (L): C 173.807 173.807 177.052 -3.245 RESID 29 (L): CA 54.080 54.080 56.438 -2.358 RESID 29 (L): CB 39.786 39.786 42.698 -2.912 RESID 30 (V): N 109.334 109.334 112.113 -2.779 RESID 30 (V): HA 4.216 4.216 4.410 -0.194 RESID 30 (V): C 170.244 170.244 176.668 -6.424 RESID 30 (V): CA 56.444 56.444 60.472 -4.028 RESID 30 (V): CB 32.365 32.365 32.773 -0.408 RESID 31 (A): N 126.238 126.238 128.068 -1.830 RESID 31 (A): HA 4.559 4.559 4.430 0.129 RESID 31 (A): C 176.016 176.016 177.736 -1.720 RESID 31 (A): CA 47.470 47.470 52.066 -4.596 RESID 31 (A): CB 18.040 18.040 17.583 0.457 RESID 32 (H): N 120.680 120.680 114.064 6.616 RESID 32 (H): HA 3.990 3.990 4.242 -0.253 RESID 32 (H): C 174.379 174.379 174.374 0.005 RESID 32 (H): CA 56.668 56.668 58.329 -1.661 RESID 32 (H): CB 26.452 26.452 27.331 -0.879 RESID 33 (S): N 109.997 109.997 113.704 -3.707 RESID 33 (S): HA 4.125 4.125 4.539 -0.414 RESID 33 (S): C 172.444 172.444 174.669 -2.225 RESID 33 (S): CA 56.158 56.158 57.564 -1.406 RESID 33 (S): CB 60.045 60.045 64.469 -4.424 RESID 34 (D): N 119.785 119.785 121.204 -1.419 RESID 34 (D): HA 4.520 4.520 4.580 -0.060 RESID 34 (D): CA 53.516 53.516 55.573 -2.057 RESID 34 (D): CB 39.490 39.490 41.229 -1.739 RESID 35 (L): N 118.248 118.248 118.072 0.176 RESID 35 (L): HA 4.453 4.453 4.447 0.006 RESID 35 (L): CA 50.364 50.364 54.483 -4.120 RESID 35 (L): CB 38.642 38.642 42.877 -4.234 RESID 36 (D): N 122.922 122.922 118.661 4.261 RESID 36 (D): HA 4.425 4.425 4.843 -0.418 RESID 36 (D): C 173.050 173.050 176.992 -3.942 RESID 36 (D): CA 49.746 49.746 53.247 -3.501 RESID 36 (D): CB 39.169 39.169 42.957 -3.788 RESID 37 (E): N 119.277 119.277 122.281 -3.004 RESID 37 (E): HA 3.826 3.826 3.896 -0.070 RESID 37 (E): C 175.878 175.878 178.343 -2.465 RESID 37 (E): CA 56.924 56.924 60.264 -3.340 RESID 37 (E): CB 26.411 26.411 29.960 -3.549 RESID 38 (R): N 117.965 117.965 117.167 0.798 RESID 38 (R): HA 3.932 3.932 4.065 -0.133 RESID 38 (R): C 176.285 176.285 178.653 -2.368 RESID 38 (R): CA 55.806 55.806 59.056 -3.250 RESID 38 (R): CB 30.966 30.966 29.885 1.081 RESID 39 (A): N 123.247 123.247 121.946 1.301 RESID 39 (A): HA 3.878 3.878 4.310 -0.432 RESID 39 (A): C 175.872 175.872 179.427 -3.555 RESID 39 (A): CA 52.242 52.242 54.672 -2.430 RESID 39 (A): CB 15.191 15.191 18.730 -3.539 RESID 40 (I): N 116.462 116.462 119.169 -2.707 RESID 40 (I): HA 3.444 3.444 3.805 -0.361 RESID 40 (I): C 175.056 175.056 178.026 -2.970 RESID 40 (I): CA 60.848 60.848 62.612 -1.764 RESID 40 (I): CB 33.621 33.621 36.660 -3.039 RESID 41 (E): N 117.817 117.817 121.105 -3.288 RESID 41 (E): HA 3.785 3.785 3.979 -0.194 RESID 41 (E): C 176.503 176.503 178.944 -2.441 RESID 41 (E): CA 56.411 56.411 59.691 -3.280 RESID 41 (E): CB 26.360 26.360 29.820 -3.460 RESID 42 (A): N 120.852 120.852 121.907 -1.055 RESID 42 (A): HA 4.068 4.068 4.219 -0.151 RESID 42 (A): CA 51.977 51.977 54.847 -2.870 RESID 42 (A): CB 15.329 15.329 18.596 -3.267 RESID 43 (L): N 120.443 120.443 118.168 2.275 RESID 43 (L): HA 4.139 4.139 3.985 0.154 RESID 43 (L): C 176.351 176.351 179.830 -3.479 RESID 43 (L): CA 54.853 54.853 57.904 -3.051 RESID 43 (L): CB 39.586 39.586 41.683 -2.097 RESID 44 (K): N 116.644 116.644 116.636 0.008 RESID 44 (K): HA 4.025 4.025 4.115 -0.090 RESID 44 (K): C 174.406 174.406 177.479 -3.073 RESID 44 (K): CA 55.431 55.431 58.574 -3.143 RESID 44 (K): CB 29.673 29.673 32.307 -2.634 RESID 45 (E): N 115.882 115.882 116.219 -0.337 RESID 45 (E): HA 4.014 4.014 4.118 -0.104 RESID 45 (E): C 174.383 174.383 176.893 -2.510 RESID 45 (E): CA 54.281 54.281 57.041 -2.760 RESID 45 (E): CB 26.997 26.997 29.684 -2.687 RESID 46 (F): N 118.293 118.293 119.513 -1.220 RESID 46 (F): HA 4.348 4.348 4.442 -0.094 RESID 46 (F): C 173.933 173.933 175.387 -1.454 RESID 46 (F): CA 55.339 55.339 58.088 -2.749 RESID 46 (F): CB 38.417 38.417 39.679 -1.262 RESID 47 (N): N 117.552 117.552 122.975 -5.423 RESID 47 (N): HA 4.607 4.607 4.598 0.009 RESID 47 (N): C 172.500 172.500 176.207 -3.707 RESID 47 (N): CA 49.660 49.660 52.971 -3.311 RESID 47 (N): CB 35.186 35.186 39.255 -4.069 RESID 48 (E): N 121.194 121.194 120.749 0.445 RESID 48 (E): HA 3.678 3.678 3.916 -0.238 RESID 48 (E): C 174.313 174.313 178.362 -4.049 RESID 48 (E): CA 58.386 58.386 60.663 -2.277 RESID 48 (E): CB 27.594 27.594 29.611 -2.017 RESID 49 (D): N 115.316 115.316 117.841 -2.525 RESID 49 (D): HA 4.223 4.223 4.479 -0.256 RESID 49 (D): C 176.778 176.778 178.262 -1.484 RESID 49 (D): CA 54.688 54.688 57.433 -2.745 RESID 49 (D): CB 37.441 37.441 40.225 -2.784 RESID 50 (G): N 109.745 109.745 108.449 1.296 RESID 50 (G): C 171.469 171.469 175.450 -3.981 RESID 50 (G): CA 44.341 44.341 46.642 -2.301 RESID 51 (A): N 123.698 123.698 124.774 -1.076 RESID 51 (A): HA 3.367 3.367 3.633 -0.266 RESID 51 (A): C 177.022 177.022 179.746 -2.724 RESID 51 (A): CA 52.163 52.163 54.686 -2.523 RESID 51 (A): CB 16.810 16.810 18.221 -1.411 RESID 52 (L): N 115.728 115.728 117.956 -2.228 RESID 52 (L): HA 3.788 3.788 3.800 -0.012 RESID 52 (L): C 176.760 176.760 179.003 -2.243 RESID 52 (L): CA 55.261 55.261 57.901 -2.640 RESID 52 (L): CB 38.006 38.006 41.587 -3.580 RESID 53 (A): N 123.490 123.490 121.719 1.771 RESID 53 (A): HA 4.020 4.020 3.996 0.024 RESID 53 (A): CA 52.438 52.438 54.600 -2.163 RESID 53 (A): CB 15.446 15.446 18.154 -2.708 RESID 54 (V): N 119.648 119.648 117.632 2.016 RESID 54 (V): HA 3.078 3.078 3.406 -0.328 RESID 54 (V): CA 62.949 62.949 65.801 -2.852 RESID 54 (V): CB 28.357 28.357 30.450 -2.093 RESID 55 (L): N 118.185 118.185 117.957 0.228 RESID 55 (L): HA 3.841 3.841 4.116 -0.275 RESID 55 (L): C 175.988 175.988 178.784 -2.796 RESID 55 (L): CA 54.655 54.655 57.249 -2.594 RESID 55 (L): CB 38.850 38.850 42.128 -3.278 RESID 56 (Q): N 120.271 120.271 119.479 0.792 RESID 56 (Q): HA 3.755 3.755 3.885 -0.130 RESID 56 (Q): C 174.357 174.357 178.289 -3.932 RESID 56 (Q): CA 55.719 55.719 59.653 -3.934 RESID 56 (Q): CB 25.217 25.217 28.647 -3.430 RESID 57 (Q): N 117.610 117.610 116.994 0.616 RESID 57 (Q): HA 3.995 3.995 4.262 -0.267 RESID 57 (Q): C 177.125 177.125 177.364 -0.239 RESID 57 (Q): CA 56.060 56.060 58.138 -2.078 RESID 57 (Q): CB 25.148 25.148 29.011 -3.862 RESID 58 (F): N 120.365 120.365 120.326 0.039 RESID 58 (F): HA 4.200 4.200 4.694 -0.494 RESID 58 (F): C 172.960 172.960 176.565 -3.605 RESID 58 (F): CA 58.622 58.622 59.805 -1.183 RESID 58 (F): CB 37.309 37.309 40.037 -2.728 RESID 59 (K): N 117.757 117.757 117.702 0.055 RESID 59 (K): HA 3.627 3.627 3.806 -0.179 RESID 59 (K): C 174.015 174.015 178.516 -4.501 RESID 59 (K): CA 56.227 56.227 58.735 -2.508 RESID 59 (K): CB 29.478 29.478 32.554 -3.076 RESID 60 (D): N 116.580 116.580 120.320 -3.740 RESID 60 (D): HA 4.630 4.630 4.633 -0.003 RESID 60 (D): C 174.154 174.154 175.240 -1.086 RESID 60 (D): CA 51.754 51.754 54.572 -2.818 RESID 60 (D): CB 38.013 38.013 38.948 -0.935 RESID 61 (S): N 117.142 117.142 113.898 3.244 RESID 61 (S): HA 4.383 4.383 4.518 -0.135 RESID 61 (S): C 169.538 169.538 172.536 -2.998 RESID 61 (S): CA 56.682 56.682 57.619 -0.937 RESID 61 (S): CB 61.698 61.698 66.253 -4.555 RESID 62 (D): N 120.580 120.580 121.857 -1.277 RESID 62 (D): HA 4.550 4.550 4.677 -0.127 RESID 62 (D): CA 50.266 50.266 52.980 -2.714 RESID 62 (D): CB 36.179 36.179 40.228 -4.049 RESID 63 (L): N 126.269 126.269 124.673 1.596 RESID 63 (L): HA 3.811 3.811 4.139 -0.328 RESID 63 (L): CA 51.921 51.921 54.579 -2.658 RESID 63 (L): CB 39.003 39.003 41.914 -2.911 RESID 64 (S): N 116.388 116.388 115.724 0.664 RESID 64 (S): HA 3.862 3.862 3.911 -0.049 RESID 64 (S): C 172.812 172.812 175.282 -2.470 RESID 64 (S): CA 58.914 58.914 61.367 -2.453 RESID 64 (S): CB 59.851 59.851 62.991 -3.140 RESID 65 (H): N 117.601 117.601 116.445 1.156 RESID 65 (H): HA 4.713 4.713 4.640 0.073 RESID 65 (H): C 171.008 171.008 174.569 -3.561 RESID 65 (H): CA 52.236 52.236 54.517 -2.281 RESID 65 (H): CB 25.765 25.765 29.920 -4.155 RESID 66 (V): N 121.466 121.466 123.970 -2.504 RESID 66 (V): HA 3.857 3.857 3.965 -0.108 RESID 66 (V): C 172.336 172.336 176.579 -4.243 RESID 66 (V): CA 59.147 59.147 63.003 -3.856 RESID 66 (V): CB 29.577 29.577 31.628 -2.051 RESID 67 (Q): N 127.282 127.282 128.706 -1.424 RESID 67 (Q): HA 4.149 4.149 4.096 0.053 RESID 67 (Q): CA 55.100 55.100 58.020 -2.920 RESID 67 (Q): CB 26.315 26.315 28.785 -2.470 RESID 68 (N): N 117.044 117.044 119.319 -2.275 RESID 68 (N): HA 4.935 4.935 4.923 0.012 RESID 68 (N): CA 48.730 48.730 52.300 -3.570 RESID 68 (N): CB 35.131 35.131 39.334 -4.203 RESID 69 (K): N 125.145 125.145 124.159 0.986 RESID 69 (K): HA 3.933 3.933 4.144 -0.211 RESID 69 (K): CA 57.605 57.605 59.327 -1.722 RESID 69 (K): CB 30.295 30.295 32.239 -1.944 RESID 70 (S): N 116.020 116.020 114.421 1.599 RESID 70 (S): HA 4.220 4.220 4.144 0.076 RESID 70 (S): CA 59.898 59.898 61.554 -1.656 RESID 70 (S): CB 59.848 59.848 62.828 -2.979 RESID 71 (A): N 123.444 123.444 124.894 -1.450 RESID 71 (A): HA 3.974 3.974 4.114 -0.140 RESID 71 (A): CA 51.870 51.870 54.476 -2.606 RESID 71 (A): CB 15.067 15.067 18.344 -3.277 RESID 72 (F): N 120.178 120.178 119.234 0.944 RESID 72 (F): HA 4.142 4.142 4.287 -0.145 RESID 72 (F): C 175.653 175.653 177.137 -1.484 RESID 72 (F): CA 58.917 58.917 61.704 -2.787 RESID 72 (F): CB 37.354 37.354 39.585 -2.231 RESID 73 (L): N 121.921 121.921 121.983 -0.062 RESID 73 (L): HA 3.753 3.753 4.040 -0.287 RESID 73 (L): C 175.921 175.921 178.402 -2.481 RESID 73 (L): CA 55.684 55.684 58.694 -3.010 RESID 73 (L): CB 37.424 37.424 41.684 -4.260 RESID 74 (C): N 116.964 116.964 116.802 0.162 RESID 74 (C): HA 4.112 4.112 4.243 -0.131 RESID 74 (C): C 174.901 174.901 177.422 -2.521 RESID 74 (C): CA 61.104 61.104 62.291 -1.187 RESID 74 (C): CB 23.632 23.632 26.770 -3.138 RESID 75 (G): N 110.524 110.524 108.900 1.624 RESID 75 (G): C 173.633 173.633 175.763 -2.130 RESID 75 (G): CA 44.385 44.385 47.112 -2.727 RESID 76 (V): N 124.398 124.398 124.130 0.268 RESID 76 (V): HA 3.511 3.511 3.726 -0.215 RESID 76 (V): CA 63.391 63.391 66.596 -3.205 RESID 76 (V): CB 28.499 28.499 31.488 -2.989 RESID 77 (M): N 118.057 118.057 118.698 -0.641 RESID 77 (M): HA 3.755 3.755 4.117 -0.362 RESID 77 (M): CA 57.770 57.770 60.074 -2.304 RESID 77 (M): CB 31.029 31.029 32.263 -1.234 RESID 78 (K): N 118.765 118.765 118.967 -0.202 RESID 78 (K): HA 3.967 3.967 4.059 -0.092 RESID 78 (K): CA 57.157 57.157 59.315 -2.158 RESID 78 (K): CB 29.592 29.592 32.165 -2.573 RESID 79 (T): N 114.076 114.076 115.453 -1.377 RESID 79 (T): HA 3.893 3.893 4.077 -0.184 RESID 79 (T): CA 62.715 62.715 66.134 -3.419 RESID 79 (T): CB 65.978 65.978 68.522 -2.544 RESID 80 (Y): N 123.194 123.194 123.259 -0.065 RESID 80 (Y): HA 4.018 4.018 4.214 -0.196 RESID 80 (Y): CA 58.832 58.832 61.670 -2.838 RESID 80 (Y): CB 36.159 36.159 38.334 -2.175 RESID 81 (R): N 118.541 118.541 116.676 1.865 RESID 81 (R): HA 4.056 4.056 4.232 -0.176 RESID 81 (R): CA 55.189 55.189 57.996 -2.807 RESID 81 (R): CB 27.670 27.670 30.509 -2.838 RESID 82 (Q): N 117.664 117.664 117.115 0.549 RESID 82 (Q): HA 4.111 4.111 4.592 -0.481 RESID 82 (Q): CA 53.880 53.880 54.864 -0.984 RESID 82 (Q): CB 25.988 25.988 29.480 -3.492 RESID 83 (R): N 119.552 119.552 121.826 -2.274 RESID 83 (R): HA 4.115 4.115 4.318 -0.203 RESID 83 (R): CA 53.889 53.889 56.410 -2.521 RESID 83 (R): CB 27.811 27.811 28.714 -0.903 RESID 84 (E): N 121.362 121.362 120.051 1.311 RESID 84 (E): HA 4.133 4.133 4.459 -0.326 RESID 84 (E): CA 53.838 53.838 55.631 -1.793 RESID 84 (E): CB 27.445 27.445 30.999 -3.554 N HA C CA CB H RESID 3 (E): -0.772 0.254 -3.603 -4.194 -3.270 ----- RESID 4 (N): 0.069 0.221 -4.656 -4.156 -1.453 ----- RESID 5 (F): -0.249 -0.130 ----- -3.569 -2.698 ----- RESID 6 (Q): 0.365 -0.451 -3.692 -3.349 -2.783 ----- RESID 7 (T): -2.832 -0.079 -2.820 -3.358 -2.716 ----- RESID 8 (L): -0.157 -0.034 -2.557 -3.083 -2.513 ----- RESID 9 (L): 4.109 0.002 1.923 -1.938 -2.550 ----- RESID 10 (D): 4.852 -0.356 -2.049 -1.143 -4.762 ----- RESID 11 (A): 0.302 -0.105 -3.059 -3.126 -3.471 ----- RESID 12 (G): -0.347 ----- -1.690 -2.636 ----- ----- RESID 13 (L): 0.010 -0.474 ----- -1.278 -4.592 ----- RESID 14 (P): ----- -0.229 -2.554 -2.626 -3.007 ----- RESID 15 (Q): 2.303 -0.218 -2.787 -2.090 -3.404 ----- RESID 16 (K): -1.403 -0.098 -0.839 -2.507 -2.178 ----- RESID 17 (V): 1.089 -0.447 -4.060 -2.861 -2.752 ----- RESID 18 (A): -1.343 -0.245 -3.094 -2.848 -2.274 ----- RESID 19 (E): 0.143 -0.367 -2.008 -1.946 -2.682 ----- RESID 20 (K): 4.502 -0.382 -0.649 -2.046 -5.622 ----- RESID 21 (L): -1.429 -0.594 -3.353 -1.327 -5.030 ----- RESID 22 (D): -3.364 -0.204 -3.274 -2.610 -1.509 ----- RESID 23 (E): -2.166 -0.234 -1.590 -2.343 -2.159 ----- RESID 24 (I): 2.748 -0.078 -2.144 -0.740 -2.582 ----- RESID 25 (Y): 2.644 0.033 0.040 -3.098 -4.302 ----- RESID 26 (V): 2.112 -0.075 -1.924 -2.467 -2.920 ----- RESID 27 (A): -0.120 -0.193 -1.902 -1.506 -3.133 ----- RESID 28 (G): -1.666 ----- -2.379 -3.149 ----- ----- RESID 29 (L): -0.015 -0.498 -3.245 -2.358 -2.912 ----- RESID 30 (V): -2.779 -0.194 -6.424 -4.028 -0.408 ----- RESID 31 (A): -1.830 0.129 -1.720 -4.596 0.457 ----- RESID 32 (H): 6.616 -0.253 0.005 -1.661 -0.879 ----- RESID 33 (S): -3.707 -0.414 -2.225 -1.406 -4.424 ----- RESID 34 (D): -1.419 -0.060 ----- -2.057 -1.739 ----- RESID 35 (L): 0.176 0.006 ----- -4.120 -4.234 ----- RESID 36 (D): 4.261 -0.418 -3.942 -3.501 -3.788 ----- RESID 37 (E): -3.004 -0.070 -2.465 -3.340 -3.549 ----- RESID 38 (R): 0.798 -0.133 -2.368 -3.250 1.081 ----- RESID 39 (A): 1.301 -0.432 -3.555 -2.430 -3.539 ----- RESID 40 (I): -2.707 -0.361 -2.970 -1.764 -3.039 ----- RESID 41 (E): -3.288 -0.194 -2.441 -3.280 -3.460 ----- RESID 42 (A): -1.055 -0.151 ----- -2.870 -3.267 ----- RESID 43 (L): 2.275 0.154 -3.479 -3.051 -2.097 ----- RESID 44 (K): 0.008 -0.090 -3.073 -3.143 -2.634 ----- RESID 45 (E): -0.337 -0.104 -2.510 -2.760 -2.687 ----- RESID 46 (F): -1.220 -0.094 -1.454 -2.749 -1.262 ----- RESID 47 (N): -5.423 0.009 -3.707 -3.311 -4.069 ----- RESID 48 (E): 0.445 -0.238 -4.049 -2.277 -2.017 ----- RESID 49 (D): -2.525 -0.256 -1.484 -2.745 -2.784 ----- RESID 50 (G): 1.296 ----- -3.981 -2.301 ----- ----- RESID 51 (A): -1.076 -0.266 -2.724 -2.523 -1.411 ----- RESID 52 (L): -2.228 -0.012 -2.243 -2.640 -3.580 ----- RESID 53 (A): 1.771 0.024 ----- -2.163 -2.708 ----- RESID 54 (V): 2.016 -0.328 ----- -2.852 -2.093 ----- RESID 55 (L): 0.228 -0.275 -2.796 -2.594 -3.278 ----- RESID 56 (Q): 0.792 -0.130 -3.932 -3.934 -3.430 ----- RESID 57 (Q): 0.616 -0.267 -0.239 -2.078 -3.862 ----- RESID 58 (F): 0.039 -0.494 -3.605 -1.183 -2.728 ----- RESID 59 (K): 0.055 -0.179 -4.501 -2.508 -3.076 ----- RESID 60 (D): -3.740 -0.003 -1.086 -2.818 -0.935 ----- RESID 61 (S): 3.244 -0.135 -2.998 -0.937 -4.555 ----- RESID 62 (D): -1.277 -0.127 ----- -2.714 -4.049 ----- RESID 63 (L): 1.596 -0.328 ----- -2.658 -2.911 ----- RESID 64 (S): 0.664 -0.049 -2.470 -2.453 -3.140 ----- RESID 65 (H): 1.156 0.073 -3.561 -2.281 -4.155 ----- RESID 66 (V): -2.504 -0.108 -4.243 -3.856 -2.051 ----- RESID 67 (Q): -1.424 0.053 ----- -2.920 -2.470 ----- RESID 68 (N): -2.275 0.012 ----- -3.570 -4.203 ----- RESID 69 (K): 0.986 -0.211 ----- -1.722 -1.944 ----- RESID 70 (S): 1.599 0.076 ----- -1.656 -2.979 ----- RESID 71 (A): -1.450 -0.140 ----- -2.606 -3.277 ----- RESID 72 (F): 0.944 -0.145 -1.484 -2.787 -2.231 ----- RESID 73 (L): -0.062 -0.287 -2.481 -3.010 -4.260 ----- RESID 74 (C): 0.162 -0.131 -2.521 -1.187 -3.138 ----- RESID 75 (G): 1.624 ----- -2.130 -2.727 ----- ----- RESID 76 (V): 0.268 -0.215 ----- -3.205 -2.989 ----- RESID 77 (M): -0.641 -0.362 ----- -2.304 -1.234 ----- RESID 78 (K): -0.202 -0.092 ----- -2.158 -2.573 ----- RESID 79 (T): -1.377 -0.184 ----- -3.419 -2.544 ----- RESID 80 (Y): -0.065 -0.196 ----- -2.838 -2.175 ----- RESID 81 (R): 1.865 -0.176 ----- -2.807 -2.838 ----- RESID 82 (Q): 0.549 -0.481 ----- -0.984 -3.492 ----- RESID 83 (R): -2.274 -0.203 ----- -2.521 -0.903 ----- RESID 84 (E): 1.311 -0.326 ----- -1.793 -3.554 ----- DATA CS_STAT_INFO N RMS: 2.167 ppm Count: 82 Average Difference: -0.033 +/- 2.181 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 80 Average Difference: 0.179 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 2.892 ppm Count: 60 Average Difference: 2.579 +/- 1.320 ppm DATA CS_STAT_INFO CA RMS: 2.711 ppm Count: 83 Average Difference: 2.583 +/- 0.828 ppm DATA CS_STAT_INFO CB RMS: 3.069 ppm Count: 79 Average Difference: 2.840 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.046 119.046 115.002 4.044 RESID 2 (S): HA 4.509 4.509 4.883 -0.374 RESID 2 (S): C 172.827 172.827 176.245 -3.418 RESID 2 (S): CA 55.872 55.872 56.125 -0.253 RESID 2 (S): CB 61.645 61.645 64.657 -3.012 RESID 3 (E): N 121.401 121.401 121.047 0.354 RESID 3 (E): HA 4.172 4.172 4.044 0.128 RESID 3 (E): C 174.375 174.375 177.804 -3.429 RESID 3 (E): CA 55.645 55.645 59.023 -3.378 RESID 3 (E): CB 26.263 26.263 29.335 -3.072 RESID 4 (N): N 117.467 117.467 118.211 -0.744 RESID 4 (N): HA 4.539 4.539 4.331 0.208 RESID 4 (N): C 172.792 172.792 176.856 -4.064 RESID 4 (N): CA 51.568 51.568 55.902 -4.334 RESID 4 (N): CB 36.628 36.628 38.106 -1.478 RESID 5 (F): N 121.588 121.588 121.501 0.087 RESID 5 (F): HA 3.979 3.979 4.134 -0.155 RESID 5 (F): CA 58.679 58.679 61.644 -2.965 RESID 5 (F): CB 36.226 36.226 38.642 -2.416 RESID 6 (Q): N 117.868 117.868 117.176 0.692 RESID 6 (Q): HA 3.478 3.478 3.796 -0.318 RESID 6 (Q): C 174.670 174.670 177.829 -3.159 RESID 6 (Q): CA 55.301 55.301 58.963 -3.662 RESID 6 (Q): CB 25.257 25.257 27.761 -2.504 RESID 7 (T): N 114.124 114.124 115.989 -1.865 RESID 7 (T): HA 3.862 3.862 3.928 -0.066 RESID 7 (T): C 173.949 173.949 176.114 -2.165 RESID 7 (T): CA 62.909 62.909 66.028 -3.119 RESID 7 (T): CB 65.814 65.814 68.077 -2.263 RESID 8 (L): N 121.809 121.809 120.553 1.256 RESID 8 (L): HA 3.893 3.893 4.045 -0.152 RESID 8 (L): C 175.915 175.915 178.519 -2.604 RESID 8 (L): CA 54.612 54.612 57.146 -2.534 RESID 8 (L): CB 39.027 39.027 41.169 -2.142 RESID 9 (L): N 119.407 119.407 119.237 0.170 RESID 9 (L): HA 3.999 3.999 3.959 0.040 RESID 9 (L): C 179.642 179.642 179.084 0.558 RESID 9 (L): CA 54.393 54.393 56.636 -2.244 RESID 9 (L): CB 38.343 38.343 40.224 -1.881 RESID 10 (D): N 122.019 122.019 118.541 3.478 RESID 10 (D): HA 4.229 4.229 4.514 -0.285 RESID 10 (D): C 174.743 174.743 176.876 -2.133 RESID 10 (D): CA 53.829 53.829 55.827 -1.998 RESID 10 (D): CB 36.965 36.965 41.360 -4.395 RESID 11 (A): N 121.088 121.088 119.958 1.130 RESID 11 (A): HA 4.208 4.208 4.376 -0.168 RESID 11 (A): C 174.553 174.553 177.769 -3.216 RESID 11 (A): CA 49.682 49.682 52.477 -2.795 RESID 11 (A): CB 15.391 15.391 19.004 -3.613 RESID 12 (G): N 104.096 104.096 105.566 -1.470 RESID 12 (G): C 172.183 172.183 174.301 -2.118 RESID 12 (G): CA 42.150 42.150 44.750 -2.600 RESID 13 (L): N 120.523 120.523 121.468 -0.945 RESID 13 (L): HA 4.365 4.365 4.765 -0.400 RESID 13 (L): CA 50.153 50.153 51.863 -1.710 RESID 13 (L): CB 38.486 38.486 42.351 -3.865 RESID 14 (P): HA 4.351 4.351 4.546 -0.195 RESID 14 (P): C 174.611 174.611 177.791 -3.180 RESID 14 (P): CA 59.728 59.728 62.384 -2.656 RESID 14 (P): CB 29.803 29.803 32.870 -3.067 RESID 15 (Q): N 124.429 124.429 122.995 1.434 RESID 15 (Q): HA 3.689 3.689 3.887 -0.198 RESID 15 (Q): C 174.848 174.848 177.740 -2.892 RESID 15 (Q): CA 57.850 57.850 60.336 -2.486 RESID 15 (Q): CB 25.333 25.333 28.601 -3.268 RESID 16 (K): N 115.638 115.638 117.133 -1.495 RESID 16 (K): HA 4.022 4.022 4.178 -0.156 RESID 16 (K): C 176.800 176.800 178.413 -1.613 RESID 16 (K): CA 56.624 56.624 58.998 -2.374 RESID 16 (K): CB 29.837 29.837 32.021 -2.184 RESID 17 (V): N 118.513 118.513 119.452 -0.939 RESID 17 (V): HA 3.390 3.390 3.843 -0.453 RESID 17 (V): C 173.946 173.946 177.761 -3.815 RESID 17 (V): CA 62.811 62.811 65.186 -2.375 RESID 17 (V): CB 29.088 29.088 31.649 -2.561 RESID 18 (A): N 121.811 121.811 122.665 -0.854 RESID 18 (A): HA 3.733 3.733 3.965 -0.232 RESID 18 (A): C 176.571 176.571 179.773 -3.202 RESID 18 (A): CA 52.519 52.519 55.622 -3.103 RESID 18 (A): CB 15.616 15.616 18.007 -2.391 RESID 19 (E): N 116.183 116.183 117.357 -1.174 RESID 19 (E): HA 3.913 3.913 4.180 -0.267 RESID 19 (E): C 176.184 176.184 179.272 -3.088 RESID 19 (E): CA 56.832 56.832 60.010 -3.178 RESID 19 (E): CB 27.114 27.114 29.675 -2.561 RESID 20 (K): N 120.202 120.202 117.652 2.550 RESID 20 (K): HA 4.063 4.063 4.224 -0.161 RESID 20 (K): C 175.707 175.707 178.807 -3.100 RESID 20 (K): CA 54.340 54.340 57.298 -2.958 RESID 20 (K): CB 27.152 27.152 32.345 -5.193 RESID 21 (L): N 120.188 120.188 120.552 -0.364 RESID 21 (L): HA 3.904 3.904 3.947 -0.043 RESID 21 (L): C 175.138 175.138 178.684 -3.546 RESID 21 (L): CA 54.762 54.762 58.487 -3.725 RESID 21 (L): CB 38.389 38.389 42.226 -3.837 RESID 22 (D): N 118.729 118.729 120.053 -1.324 RESID 22 (D): HA 4.425 4.425 4.531 -0.106 RESID 22 (D): C 175.147 175.147 178.209 -3.062 RESID 22 (D): CA 55.276 55.276 57.995 -2.719 RESID 22 (D): CB 39.303 39.303 40.777 -1.474 RESID 23 (E): N 117.201 117.201 119.697 -2.496 RESID 23 (E): HA 3.889 3.889 4.069 -0.180 RESID 23 (E): C 177.140 177.140 178.486 -1.346 RESID 23 (E): CA 56.749 56.749 59.059 -2.310 RESID 23 (E): CB 27.041 27.041 29.431 -2.390 RESID 24 (I): N 121.465 121.465 117.504 3.961 RESID 24 (I): HA 3.607 3.607 3.712 -0.105 RESID 24 (I): C 174.918 174.918 177.104 -2.186 RESID 24 (I): CA 63.184 63.184 63.505 -0.322 RESID 24 (I): CB 34.967 34.967 37.555 -2.588 RESID 25 (Y): N 120.955 120.955 115.503 5.452 RESID 25 (Y): HA 4.812 4.812 5.026 -0.214 RESID 25 (Y): C 179.018 179.018 177.058 1.960 RESID 25 (Y): CA 56.172 56.172 57.688 -1.516 RESID 25 (Y): CB 34.419 34.419 38.447 -4.028 RESID 26 (V): N 123.429 123.429 118.657 4.772 RESID 26 (V): HA 3.591 3.591 3.826 -0.235 RESID 26 (V): C 175.383 175.383 177.038 -1.655 RESID 26 (V): CA 63.501 63.501 64.391 -0.890 RESID 26 (V): CB 28.993 28.993 32.107 -3.114 RESID 27 (A): N 120.082 120.082 121.712 -1.630 RESID 27 (A): HA 4.205 4.205 4.334 -0.129 RESID 27 (A): C 175.640 175.640 177.956 -2.316 RESID 27 (A): CA 50.270 50.270 52.130 -1.860 RESID 27 (A): CB 15.992 15.992 18.990 -2.998 RESID 28 (G): N 105.543 105.543 106.465 -0.922 RESID 28 (G): C 172.315 172.315 174.943 -2.628 RESID 28 (G): CA 42.539 42.539 45.726 -3.187 RESID 29 (L): N 119.155 119.155 120.640 -1.485 RESID 29 (L): HA 4.005 4.005 4.142 -0.137 RESID 29 (L): C 173.807 173.807 177.095 -3.288 RESID 29 (L): CA 54.080 54.080 56.972 -2.892 RESID 29 (L): CB 39.786 39.786 42.473 -2.687 RESID 30 (V): N 109.334 109.334 111.125 -1.791 RESID 30 (V): HA 4.216 4.216 4.543 -0.327 RESID 30 (V): C 170.244 170.244 174.540 -4.296 RESID 30 (V): CA 56.444 56.444 59.594 -3.150 RESID 30 (V): CB 32.365 32.365 34.121 -1.756 RESID 31 (A): N 126.238 126.238 121.126 5.112 RESID 31 (A): HA 4.559 4.559 4.742 -0.183 RESID 31 (A): C 176.016 176.016 178.344 -2.328 RESID 31 (A): CA 47.470 47.470 50.480 -3.010 RESID 31 (A): CB 18.040 18.040 21.196 -3.156 RESID 32 (H): N 120.680 120.680 119.073 1.607 RESID 32 (H): HA 3.990 3.990 2.850 1.140 RESID 32 (H): C 174.379 174.379 176.330 -1.951 RESID 32 (H): CA 56.668 56.668 58.516 -1.848 RESID 32 (H): CB 26.452 26.452 28.855 -2.403 RESID 33 (S): N 109.997 109.997 112.856 -2.859 RESID 33 (S): HA 4.125 4.125 4.343 -0.218 RESID 33 (S): C 172.444 172.444 174.649 -2.205 RESID 33 (S): CA 56.158 56.158 57.837 -1.679 RESID 33 (S): CB 60.045 60.045 62.847 -2.802 RESID 34 (D): N 119.785 119.785 119.537 0.248 RESID 34 (D): HA 4.520 4.520 4.477 0.043 RESID 34 (D): CA 53.516 53.516 55.452 -1.936 RESID 34 (D): CB 39.490 39.490 41.157 -1.667 RESID 35 (L): N 118.248 118.248 119.898 -1.650 RESID 35 (L): HA 4.453 4.453 4.423 0.030 RESID 35 (L): CA 50.364 50.364 54.310 -3.946 RESID 35 (L): CB 38.642 38.642 42.952 -4.310 RESID 36 (D): N 122.922 122.922 122.244 0.678 RESID 36 (D): HA 4.425 4.425 4.651 -0.226 RESID 36 (D): C 173.050 173.050 177.218 -4.168 RESID 36 (D): CA 49.746 49.746 53.700 -3.954 RESID 36 (D): CB 39.169 39.169 41.923 -2.754 RESID 37 (E): N 119.277 119.277 121.842 -2.565 RESID 37 (E): HA 3.826 3.826 3.938 -0.112 RESID 37 (E): C 175.878 175.878 178.349 -2.471 RESID 37 (E): CA 56.924 56.924 59.962 -3.038 RESID 37 (E): CB 26.411 26.411 29.882 -3.471 RESID 38 (R): N 117.965 117.965 117.443 0.522 RESID 38 (R): HA 3.932 3.932 4.119 -0.187 RESID 38 (R): C 176.285 176.285 178.552 -2.267 RESID 38 (R): CA 55.806 55.806 59.195 -3.389 RESID 38 (R): CB 30.966 30.966 30.018 0.948 RESID 39 (A): N 123.247 123.247 123.604 -0.357 RESID 39 (A): HA 3.878 3.878 4.317 -0.439 RESID 39 (A): C 175.872 175.872 179.478 -3.606 RESID 39 (A): CA 52.242 52.242 54.544 -2.302 RESID 39 (A): CB 15.191 15.191 18.984 -3.793 RESID 40 (I): N 116.462 116.462 119.661 -3.199 RESID 40 (I): HA 3.444 3.444 3.634 -0.190 RESID 40 (I): C 175.056 175.056 177.975 -2.919 RESID 40 (I): CA 60.848 60.848 63.359 -2.511 RESID 40 (I): CB 33.621 33.621 36.407 -2.786 RESID 41 (E): N 117.817 117.817 120.825 -3.008 RESID 41 (E): HA 3.785 3.785 3.847 -0.062 RESID 41 (E): C 176.503 176.503 178.740 -2.237 RESID 41 (E): CA 56.411 56.411 59.786 -3.375 RESID 41 (E): CB 26.360 26.360 29.689 -3.329 RESID 42 (A): N 120.852 120.852 121.532 -0.680 RESID 42 (A): HA 4.068 4.068 4.184 -0.116 RESID 42 (A): CA 51.977 51.977 54.789 -2.812 RESID 42 (A): CB 15.329 15.329 18.417 -3.088 RESID 43 (L): N 120.443 120.443 118.603 1.840 RESID 43 (L): HA 4.139 4.139 3.959 0.180 RESID 43 (L): C 176.351 176.351 179.340 -2.989 RESID 43 (L): CA 54.853 54.853 57.705 -2.852 RESID 43 (L): CB 39.586 39.586 41.730 -2.144 RESID 44 (K): N 116.644 116.644 116.743 -0.099 RESID 44 (K): HA 4.025 4.025 4.096 -0.071 RESID 44 (K): C 174.406 174.406 177.847 -3.441 RESID 44 (K): CA 55.431 55.431 58.663 -3.232 RESID 44 (K): CB 29.673 29.673 31.950 -2.277 RESID 45 (E): N 115.882 115.882 116.173 -0.291 RESID 45 (E): HA 4.014 4.014 4.285 -0.271 RESID 45 (E): C 174.383 174.383 177.014 -2.631 RESID 45 (E): CA 54.281 54.281 56.396 -2.115 RESID 45 (E): CB 26.997 26.997 29.806 -2.809 RESID 46 (F): N 118.293 118.293 119.835 -1.542 RESID 46 (F): HA 4.348 4.348 4.499 -0.151 RESID 46 (F): C 173.933 173.933 174.872 -0.939 RESID 46 (F): CA 55.339 55.339 58.066 -2.727 RESID 46 (F): CB 38.417 38.417 39.411 -0.994 RESID 47 (N): N 117.552 117.552 122.542 -4.990 RESID 47 (N): HA 4.607 4.607 4.606 0.001 RESID 47 (N): C 172.500 172.500 176.250 -3.750 RESID 47 (N): CA 49.660 49.660 52.884 -3.224 RESID 47 (N): CB 35.186 35.186 39.298 -4.112 RESID 48 (E): N 121.194 121.194 120.497 0.697 RESID 48 (E): HA 3.678 3.678 3.905 -0.227 RESID 48 (E): C 174.313 174.313 178.413 -4.100 RESID 48 (E): CA 58.386 58.386 60.739 -2.353 RESID 48 (E): CB 27.594 27.594 29.597 -2.003 RESID 49 (D): N 115.316 115.316 117.698 -2.382 RESID 49 (D): HA 4.223 4.223 4.536 -0.313 RESID 49 (D): C 176.778 176.778 178.417 -1.639 RESID 49 (D): CA 54.688 54.688 57.600 -2.912 RESID 49 (D): CB 37.441 37.441 40.206 -2.765 RESID 50 (G): N 109.745 109.745 107.865 1.880 RESID 50 (G): C 171.469 171.469 175.950 -4.481 RESID 50 (G): CA 44.341 44.341 46.785 -2.444 RESID 51 (A): N 123.698 123.698 125.123 -1.425 RESID 51 (A): HA 3.367 3.367 3.868 -0.501 RESID 51 (A): C 177.022 177.022 179.584 -2.562 RESID 51 (A): CA 52.163 52.163 54.715 -2.553 RESID 51 (A): CB 16.810 16.810 18.278 -1.468 RESID 52 (L): N 115.728 115.728 119.259 -3.531 RESID 52 (L): HA 3.788 3.788 3.781 0.007 RESID 52 (L): C 176.760 176.760 178.952 -2.192 RESID 52 (L): CA 55.261 55.261 58.087 -2.826 RESID 52 (L): CB 38.006 38.006 41.625 -3.619 RESID 53 (A): N 123.490 123.490 121.432 2.058 RESID 53 (A): HA 4.020 4.020 3.982 0.038 RESID 53 (A): CA 52.438 52.438 54.970 -2.532 RESID 53 (A): CB 15.446 15.446 18.195 -2.749 RESID 54 (V): N 119.648 119.648 118.478 1.170 RESID 54 (V): HA 3.078 3.078 2.876 0.202 RESID 54 (V): CA 62.949 62.949 66.412 -3.463 RESID 54 (V): CB 28.357 28.357 31.111 -2.754 RESID 55 (L): N 118.185 118.185 118.893 -0.708 RESID 55 (L): HA 3.841 3.841 3.821 0.020 RESID 55 (L): C 175.988 175.988 178.679 -2.691 RESID 55 (L): CA 54.655 54.655 58.001 -3.346 RESID 55 (L): CB 38.850 38.850 40.962 -2.112 RESID 56 (Q): N 120.271 120.271 118.719 1.552 RESID 56 (Q): HA 3.755 3.755 3.926 -0.171 RESID 56 (Q): C 174.357 174.357 178.527 -4.170 RESID 56 (Q): CA 55.719 55.719 59.086 -3.367 RESID 56 (Q): CB 25.217 25.217 28.139 -2.922 RESID 57 (Q): N 117.610 117.610 119.521 -1.911 RESID 57 (Q): HA 3.995 3.995 4.204 -0.209 RESID 57 (Q): C 177.125 177.125 178.355 -1.230 RESID 57 (Q): CA 56.060 56.060 58.215 -2.155 RESID 57 (Q): CB 25.148 25.148 28.936 -3.788 RESID 58 (F): N 120.365 120.365 121.773 -1.408 RESID 58 (F): HA 4.200 4.200 4.328 -0.128 RESID 58 (F): C 172.960 172.960 177.633 -4.673 RESID 58 (F): CA 58.622 58.622 61.524 -2.902 RESID 58 (F): CB 37.309 37.309 39.219 -1.910 RESID 59 (K): N 117.757 117.757 118.105 -0.348 RESID 59 (K): HA 3.627 3.627 4.076 -0.449 RESID 59 (K): C 174.015 174.015 178.398 -4.383 RESID 59 (K): CA 56.227 56.227 58.400 -2.173 RESID 59 (K): CB 29.478 29.478 32.602 -3.123 RESID 60 (D): N 116.580 116.580 122.092 -5.512 RESID 60 (D): HA 4.630 4.630 4.670 -0.040 RESID 60 (D): C 174.154 174.154 175.092 -0.938 RESID 60 (D): CA 51.754 51.754 54.982 -3.228 RESID 60 (D): CB 38.013 38.013 39.059 -1.046 RESID 61 (S): N 117.142 117.142 114.338 2.804 RESID 61 (S): HA 4.383 4.383 4.552 -0.169 RESID 61 (S): C 169.538 169.538 172.887 -3.349 RESID 61 (S): CA 56.682 56.682 57.680 -0.998 RESID 61 (S): CB 61.698 61.698 66.213 -4.515 RESID 62 (D): N 120.580 120.580 123.542 -2.962 RESID 62 (D): HA 4.550 4.550 4.678 -0.128 RESID 62 (D): CA 50.266 50.266 53.066 -2.800 RESID 62 (D): CB 36.179 36.179 40.263 -4.084 RESID 63 (L): N 126.269 126.269 126.844 -0.575 RESID 63 (L): HA 3.811 3.811 4.031 -0.220 RESID 63 (L): CA 51.921 51.921 54.566 -2.645 RESID 63 (L): CB 39.003 39.003 39.983 -0.980 RESID 64 (S): N 116.388 116.388 114.090 2.298 RESID 64 (S): HA 3.862 3.862 4.430 -0.568 RESID 64 (S): C 172.812 172.812 174.636 -1.824 RESID 64 (S): CA 58.914 58.914 59.211 -0.297 RESID 64 (S): CB 59.851 59.851 63.577 -3.726 RESID 65 (H): N 117.601 117.601 119.843 -2.242 RESID 65 (H): HA 4.713 4.713 4.730 -0.017 RESID 65 (H): C 171.008 171.008 173.742 -2.734 RESID 65 (H): CA 52.236 52.236 55.257 -3.021 RESID 65 (H): CB 25.765 25.765 30.394 -4.629 RESID 66 (V): N 121.466 121.466 121.603 -0.137 RESID 66 (V): HA 3.857 3.857 4.528 -0.671 RESID 66 (V): C 172.336 172.336 175.705 -3.369 RESID 66 (V): CA 59.147 59.147 60.664 -1.517 RESID 66 (V): CB 29.577 29.577 33.227 -3.650 RESID 67 (Q): N 127.282 127.282 127.955 -0.673 RESID 67 (Q): HA 4.149 4.149 4.160 -0.011 RESID 67 (Q): CA 55.100 55.100 57.944 -2.844 RESID 67 (Q): CB 26.315 26.315 28.660 -2.345 RESID 68 (N): N 117.044 117.044 119.613 -2.569 RESID 68 (N): HA 4.935 4.935 4.938 -0.003 RESID 68 (N): CA 48.730 48.730 52.371 -3.641 RESID 68 (N): CB 35.131 35.131 38.861 -3.730 RESID 69 (K): N 125.145 125.145 124.459 0.686 RESID 69 (K): HA 3.933 3.933 4.098 -0.165 RESID 69 (K): CA 57.605 57.605 58.997 -1.392 RESID 69 (K): CB 30.295 30.295 32.233 -1.938 RESID 70 (S): N 116.020 116.020 114.323 1.697 RESID 70 (S): HA 4.220 4.220 4.235 -0.015 RESID 70 (S): CA 59.898 59.898 61.438 -1.540 RESID 70 (S): CB 59.848 59.848 62.853 -3.005 RESID 71 (A): N 123.444 123.444 124.718 -1.274 RESID 71 (A): HA 3.974 3.974 4.201 -0.227 RESID 71 (A): CA 51.870 51.870 54.463 -2.593 RESID 71 (A): CB 15.067 15.067 18.238 -3.171 RESID 72 (F): N 120.178 120.178 120.211 -0.033 RESID 72 (F): HA 4.142 4.142 4.211 -0.069 RESID 72 (F): C 175.653 175.653 176.996 -1.343 RESID 72 (F): CA 58.917 58.917 61.601 -2.684 RESID 72 (F): CB 37.354 37.354 39.448 -2.094 RESID 73 (L): N 121.921 121.921 121.522 0.399 RESID 73 (L): HA 3.753 3.753 4.327 -0.574 RESID 73 (L): C 175.921 175.921 178.669 -2.748 RESID 73 (L): CA 55.684 55.684 58.668 -2.984 RESID 73 (L): CB 37.424 37.424 41.416 -3.992 RESID 74 (C): N 116.964 116.964 117.129 -0.165 RESID 74 (C): HA 4.112 4.112 4.205 -0.093 RESID 74 (C): C 174.901 174.901 177.549 -2.648 RESID 74 (C): CA 61.104 61.104 63.295 -2.191 RESID 74 (C): CB 23.632 23.632 26.056 -2.424 RESID 75 (G): N 110.524 110.524 108.514 2.010 RESID 75 (G): C 173.633 173.633 175.858 -2.225 RESID 75 (G): CA 44.385 44.385 47.325 -2.940 RESID 76 (V): N 124.398 124.398 123.579 0.819 RESID 76 (V): HA 3.511 3.511 3.731 -0.220 RESID 76 (V): CA 63.391 63.391 66.592 -3.201 RESID 76 (V): CB 28.499 28.499 31.692 -3.193 RESID 77 (M): N 118.057 118.057 118.280 -0.223 RESID 77 (M): HA 3.755 3.755 4.037 -0.282 RESID 77 (M): CA 57.770 57.770 59.788 -2.018 RESID 77 (M): CB 31.029 31.029 32.105 -1.075 RESID 78 (K): N 118.765 118.765 119.770 -1.005 RESID 78 (K): HA 3.967 3.967 4.024 -0.057 RESID 78 (K): CA 57.157 57.157 59.913 -2.756 RESID 78 (K): CB 29.592 29.592 32.392 -2.800 RESID 79 (T): N 114.076 114.076 115.157 -1.081 RESID 79 (T): HA 3.893 3.893 4.240 -0.347 RESID 79 (T): CA 62.715 62.715 65.969 -3.254 RESID 79 (T): CB 65.978 65.978 68.605 -2.627 RESID 80 (Y): N 123.194 123.194 121.528 1.666 RESID 80 (Y): HA 4.018 4.018 4.242 -0.224 RESID 80 (Y): CA 58.832 58.832 62.072 -3.240 RESID 80 (Y): CB 36.159 36.159 38.514 -2.354 RESID 81 (R): N 118.541 118.541 114.638 3.903 RESID 81 (R): HA 4.056 4.056 4.476 -0.420 RESID 81 (R): CA 55.189 55.189 55.674 -0.485 RESID 81 (R): CB 27.670 27.670 31.303 -3.633 RESID 82 (Q): N 117.664 117.664 120.439 -2.775 RESID 82 (Q): HA 4.111 4.111 4.553 -0.442 RESID 82 (Q): CA 53.880 53.880 55.575 -1.695 RESID 82 (Q): CB 25.988 25.988 29.660 -3.672 RESID 83 (R): N 119.552 119.552 119.602 -0.050 RESID 83 (R): HA 4.115 4.115 4.486 -0.371 RESID 83 (R): CA 53.889 53.889 56.180 -2.291 RESID 83 (R): CB 27.811 27.811 30.548 -2.737 RESID 84 (E): N 121.362 121.362 119.243 2.119 RESID 84 (E): HA 4.133 4.133 4.437 -0.304 RESID 84 (E): CA 53.838 53.838 55.524 -1.686 RESID 84 (E): CB 27.445 27.445 27.526 -0.081 N HA C CA CB H RESID 3 (E): 0.354 0.128 -3.429 -3.378 -3.072 ----- RESID 4 (N): -0.744 0.208 -4.064 -4.334 -1.478 ----- RESID 5 (F): 0.087 -0.155 ----- -2.965 -2.416 ----- RESID 6 (Q): 0.692 -0.318 -3.159 -3.662 -2.504 ----- RESID 7 (T): -1.865 -0.066 -2.165 -3.119 -2.263 ----- RESID 8 (L): 1.256 -0.152 -2.604 -2.534 -2.142 ----- RESID 9 (L): 0.170 0.040 0.558 -2.244 -1.881 ----- RESID 10 (D): 3.478 -0.285 -2.133 -1.998 -4.395 ----- RESID 11 (A): 1.130 -0.168 -3.216 -2.795 -3.613 ----- RESID 12 (G): -1.470 ----- -2.118 -2.600 ----- ----- RESID 13 (L): -0.945 -0.400 ----- -1.710 -3.865 ----- RESID 14 (P): ----- -0.195 -3.180 -2.656 -3.067 ----- RESID 15 (Q): 1.434 -0.198 -2.892 -2.486 -3.268 ----- RESID 16 (K): -1.495 -0.156 -1.613 -2.374 -2.184 ----- RESID 17 (V): -0.939 -0.453 -3.815 -2.375 -2.561 ----- RESID 18 (A): -0.854 -0.232 -3.202 -3.103 -2.391 ----- RESID 19 (E): -1.174 -0.267 -3.088 -3.178 -2.561 ----- RESID 20 (K): 2.550 -0.161 -3.100 -2.958 -5.193 ----- RESID 21 (L): -0.364 -0.043 -3.546 -3.725 -3.837 ----- RESID 22 (D): -1.324 -0.106 -3.062 -2.719 -1.474 ----- RESID 23 (E): -2.496 -0.180 -1.346 -2.310 -2.390 ----- RESID 24 (I): 3.961 -0.105 -2.186 -0.322 -2.588 ----- RESID 25 (Y): 5.452 -0.214 1.960 -1.516 -4.028 ----- RESID 26 (V): 4.772 -0.235 -1.655 -0.890 -3.114 ----- RESID 27 (A): -1.630 -0.129 -2.316 -1.860 -2.998 ----- RESID 28 (G): -0.922 ----- -2.628 -3.187 ----- ----- RESID 29 (L): -1.485 -0.137 -3.288 -2.892 -2.687 ----- RESID 30 (V): -1.791 -0.327 -4.296 -3.150 -1.756 ----- RESID 31 (A): 5.112 -0.183 -2.328 -3.010 -3.156 ----- RESID 32 (H): 1.607 1.140 -1.951 -1.848 -2.403 ----- RESID 33 (S): -2.859 -0.218 -2.205 -1.679 -2.802 ----- RESID 34 (D): 0.248 0.043 ----- -1.936 -1.667 ----- RESID 35 (L): -1.650 0.030 ----- -3.946 -4.310 ----- RESID 36 (D): 0.678 -0.226 -4.168 -3.954 -2.754 ----- RESID 37 (E): -2.565 -0.112 -2.471 -3.038 -3.471 ----- RESID 38 (R): 0.522 -0.187 -2.267 -3.389 0.948 ----- RESID 39 (A): -0.357 -0.439 -3.606 -2.302 -3.793 ----- RESID 40 (I): -3.199 -0.190 -2.919 -2.511 -2.786 ----- RESID 41 (E): -3.008 -0.062 -2.237 -3.375 -3.329 ----- RESID 42 (A): -0.680 -0.116 ----- -2.812 -3.088 ----- RESID 43 (L): 1.840 0.180 -2.989 -2.852 -2.144 ----- RESID 44 (K): -0.099 -0.071 -3.441 -3.232 -2.277 ----- RESID 45 (E): -0.291 -0.271 -2.631 -2.115 -2.809 ----- RESID 46 (F): -1.542 -0.151 -0.939 -2.727 -0.994 ----- RESID 47 (N): -4.990 0.001 -3.750 -3.224 -4.112 ----- RESID 48 (E): 0.697 -0.227 -4.100 -2.353 -2.003 ----- RESID 49 (D): -2.382 -0.313 -1.639 -2.912 -2.765 ----- RESID 50 (G): 1.880 ----- -4.481 -2.444 ----- ----- RESID 51 (A): -1.425 -0.501 -2.562 -2.553 -1.468 ----- RESID 52 (L): -3.531 0.007 -2.192 -2.826 -3.619 ----- RESID 53 (A): 2.058 0.038 ----- -2.532 -2.749 ----- RESID 54 (V): 1.170 0.202 ----- -3.463 -2.754 ----- RESID 55 (L): -0.708 0.020 -2.691 -3.346 -2.112 ----- RESID 56 (Q): 1.552 -0.171 -4.170 -3.367 -2.922 ----- RESID 57 (Q): -1.911 -0.209 -1.230 -2.155 -3.788 ----- RESID 58 (F): -1.408 -0.128 -4.673 -2.902 -1.910 ----- RESID 59 (K): -0.348 -0.449 -4.383 -2.173 -3.123 ----- RESID 60 (D): -5.512 -0.040 -0.938 -3.228 -1.046 ----- RESID 61 (S): 2.804 -0.169 -3.349 -0.998 -4.515 ----- RESID 62 (D): -2.962 -0.128 ----- -2.800 -4.084 ----- RESID 63 (L): -0.575 -0.220 ----- -2.645 -0.980 ----- RESID 64 (S): 2.298 -0.568 -1.824 -0.297 -3.726 ----- RESID 65 (H): -2.242 -0.017 -2.734 -3.021 -4.629 ----- RESID 66 (V): -0.137 -0.671 -3.369 -1.517 -3.650 ----- RESID 67 (Q): -0.673 -0.011 ----- -2.844 -2.345 ----- RESID 68 (N): -2.569 -0.003 ----- -3.641 -3.730 ----- RESID 69 (K): 0.686 -0.165 ----- -1.392 -1.938 ----- RESID 70 (S): 1.697 -0.015 ----- -1.540 -3.005 ----- RESID 71 (A): -1.274 -0.227 ----- -2.593 -3.171 ----- RESID 72 (F): -0.033 -0.069 -1.343 -2.684 -2.094 ----- RESID 73 (L): 0.399 -0.574 -2.748 -2.984 -3.992 ----- RESID 74 (C): -0.165 -0.093 -2.648 -2.191 -2.424 ----- RESID 75 (G): 2.010 ----- -2.225 -2.940 ----- ----- RESID 76 (V): 0.819 -0.220 ----- -3.201 -3.193 ----- RESID 77 (M): -0.223 -0.282 ----- -2.018 -1.075 ----- RESID 78 (K): -1.005 -0.057 ----- -2.756 -2.800 ----- RESID 79 (T): -1.081 -0.347 ----- -3.254 -2.627 ----- RESID 80 (Y): 1.666 -0.224 ----- -3.240 -2.354 ----- RESID 81 (R): 3.903 -0.420 ----- -0.485 -3.633 ----- RESID 82 (Q): -2.775 -0.442 ----- -1.695 -3.672 ----- RESID 83 (R): -0.050 -0.371 ----- -2.291 -2.737 ----- RESID 84 (E): 2.119 -0.304 ----- -1.686 -0.081 ----- DATA CS_STAT_INFO N RMS: 2.156 ppm Count: 82 Average Difference: 0.105 +/- 2.167 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 80 Average Difference: 0.166 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 2.911 ppm Count: 60 Average Difference: 2.670 +/- 1.169 ppm DATA CS_STAT_INFO CA RMS: 2.688 ppm Count: 83 Average Difference: 2.557 +/- 0.835 ppm DATA CS_STAT_INFO CB RMS: 2.949 ppm Count: 79 Average Difference: 2.765 +/- 1.034 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.046 119.046 114.274 4.772 RESID 2 (S): HA 4.509 4.509 4.894 -0.385 RESID 2 (S): C 172.827 172.827 175.195 -2.368 RESID 2 (S): CA 55.872 55.872 56.503 -0.631 RESID 2 (S): CB 61.645 61.645 65.334 -3.689 RESID 3 (E): N 121.401 121.401 121.863 -0.462 RESID 3 (E): HA 4.172 4.172 3.987 0.185 RESID 3 (E): C 174.375 174.375 178.214 -3.839 RESID 3 (E): CA 55.645 55.645 59.911 -4.266 RESID 3 (E): CB 26.263 26.263 29.203 -2.940 RESID 4 (N): N 117.467 117.467 118.565 -1.098 RESID 4 (N): HA 4.539 4.539 4.350 0.189 RESID 4 (N): C 172.792 172.792 177.272 -4.480 RESID 4 (N): CA 51.568 51.568 55.604 -4.036 RESID 4 (N): CB 36.628 36.628 38.138 -1.510 RESID 5 (F): N 121.588 121.588 121.814 -0.226 RESID 5 (F): HA 3.979 3.979 4.215 -0.236 RESID 5 (F): CA 58.679 58.679 61.590 -2.910 RESID 5 (F): CB 36.226 36.226 38.837 -2.611 RESID 6 (Q): N 117.868 117.868 117.830 0.038 RESID 6 (Q): HA 3.478 3.478 3.865 -0.387 RESID 6 (Q): C 174.670 174.670 178.076 -3.406 RESID 6 (Q): CA 55.301 55.301 58.848 -3.547 RESID 6 (Q): CB 25.257 25.257 28.052 -2.795 RESID 7 (T): N 114.124 114.124 117.126 -3.002 RESID 7 (T): HA 3.862 3.862 3.916 -0.054 RESID 7 (T): C 173.949 173.949 177.364 -3.415 RESID 7 (T): CA 62.909 62.909 66.756 -3.847 RESID 7 (T): CB 65.814 65.814 68.482 -2.668 RESID 8 (L): N 121.809 121.809 121.817 -0.008 RESID 8 (L): HA 3.893 3.893 4.025 -0.132 RESID 8 (L): C 175.915 175.915 179.078 -3.163 RESID 8 (L): CA 54.612 54.612 57.868 -3.256 RESID 8 (L): CB 39.027 39.027 41.843 -2.816 RESID 9 (L): N 119.407 119.407 116.099 3.308 RESID 9 (L): HA 3.999 3.999 3.974 0.025 RESID 9 (L): C 179.642 179.642 177.313 2.329 RESID 9 (L): CA 54.393 54.393 56.493 -2.100 RESID 9 (L): CB 38.343 38.343 41.624 -3.281 RESID 10 (D): N 122.019 122.019 117.530 4.489 RESID 10 (D): HA 4.229 4.229 4.606 -0.377 RESID 10 (D): C 174.743 174.743 175.911 -1.168 RESID 10 (D): CA 53.829 53.829 54.323 -0.494 RESID 10 (D): CB 36.965 36.965 42.050 -5.085 RESID 11 (A): N 121.088 121.088 121.933 -0.845 RESID 11 (A): HA 4.208 4.208 4.608 -0.400 RESID 11 (A): C 174.553 174.553 177.453 -2.900 RESID 11 (A): CA 49.682 49.682 51.604 -1.922 RESID 11 (A): CB 15.391 15.391 18.829 -3.438 RESID 12 (G): N 104.096 104.096 106.519 -2.423 RESID 12 (G): C 172.183 172.183 174.216 -2.033 RESID 12 (G): CA 42.150 42.150 45.360 -3.210 RESID 13 (L): N 120.523 120.523 120.089 0.434 RESID 13 (L): HA 4.365 4.365 4.819 -0.454 RESID 13 (L): CA 50.153 50.153 51.558 -1.405 RESID 13 (L): CB 38.486 38.486 42.899 -4.413 RESID 14 (P): HA 4.351 4.351 4.621 -0.270 RESID 14 (P): C 174.611 174.611 177.437 -2.826 RESID 14 (P): CA 59.728 59.728 62.288 -2.560 RESID 14 (P): CB 29.803 29.803 32.951 -3.148 RESID 15 (Q): N 124.429 124.429 121.045 3.384 RESID 15 (Q): HA 3.689 3.689 4.026 -0.337 RESID 15 (Q): C 174.848 174.848 177.939 -3.091 RESID 15 (Q): CA 57.850 57.850 60.158 -2.308 RESID 15 (Q): CB 25.333 25.333 28.828 -3.495 RESID 16 (K): N 115.638 115.638 119.182 -3.544 RESID 16 (K): HA 4.022 4.022 4.089 -0.067 RESID 16 (K): C 176.800 176.800 178.813 -2.013 RESID 16 (K): CA 56.624 56.624 59.448 -2.824 RESID 16 (K): CB 29.837 29.837 31.931 -2.094 RESID 17 (V): N 118.513 118.513 119.110 -0.597 RESID 17 (V): HA 3.390 3.390 3.644 -0.254 RESID 17 (V): C 173.946 173.946 177.884 -3.938 RESID 17 (V): CA 62.811 62.811 66.023 -3.212 RESID 17 (V): CB 29.088 29.088 31.710 -2.622 RESID 18 (A): N 121.811 121.811 122.086 -0.275 RESID 18 (A): HA 3.733 3.733 3.927 -0.194 RESID 18 (A): C 176.571 176.571 179.748 -3.177 RESID 18 (A): CA 52.519 52.519 55.567 -3.048 RESID 18 (A): CB 15.616 15.616 17.963 -2.347 RESID 19 (E): N 116.183 116.183 117.905 -1.722 RESID 19 (E): HA 3.913 3.913 3.916 -0.003 RESID 19 (E): C 176.184 176.184 179.461 -3.277 RESID 19 (E): CA 56.832 56.832 59.959 -3.127 RESID 19 (E): CB 27.114 27.114 29.480 -2.366 RESID 20 (K): N 120.202 120.202 118.652 1.550 RESID 20 (K): HA 4.063 4.063 4.081 -0.018 RESID 20 (K): C 175.707 175.707 179.012 -3.305 RESID 20 (K): CA 54.340 54.340 58.545 -4.205 RESID 20 (K): CB 27.152 27.152 32.158 -5.006 RESID 21 (L): N 120.188 120.188 119.443 0.745 RESID 21 (L): HA 3.904 3.904 4.110 -0.206 RESID 21 (L): C 175.138 175.138 178.697 -3.559 RESID 21 (L): CA 54.762 54.762 56.935 -2.173 RESID 21 (L): CB 38.389 38.389 41.926 -3.538 RESID 22 (D): N 118.729 118.729 120.823 -2.094 RESID 22 (D): HA 4.425 4.425 4.539 -0.114 RESID 22 (D): C 175.147 175.147 178.224 -3.077 RESID 22 (D): CA 55.276 55.276 57.858 -2.582 RESID 22 (D): CB 39.303 39.303 40.819 -1.516 RESID 23 (E): N 117.201 117.201 118.320 -1.119 RESID 23 (E): HA 3.889 3.889 4.110 -0.221 RESID 23 (E): C 177.140 177.140 179.246 -2.106 RESID 23 (E): CA 56.749 56.749 58.680 -1.931 RESID 23 (E): CB 27.041 27.041 29.394 -2.353 RESID 24 (I): N 121.465 121.465 120.021 1.444 RESID 24 (I): HA 3.607 3.607 3.633 -0.026 RESID 24 (I): C 174.918 174.918 177.470 -2.552 RESID 24 (I): CA 63.184 63.184 64.390 -1.206 RESID 24 (I): CB 34.967 34.967 37.541 -2.574 RESID 25 (Y): N 120.955 120.955 119.082 1.873 RESID 25 (Y): HA 4.812 4.812 4.764 0.048 RESID 25 (Y): C 179.018 179.018 179.062 -0.044 RESID 25 (Y): CA 56.172 56.172 59.334 -3.162 RESID 25 (Y): CB 34.419 34.419 38.250 -3.831 RESID 26 (V): N 123.429 123.429 118.550 4.879 RESID 26 (V): HA 3.591 3.591 3.746 -0.155 RESID 26 (V): C 175.383 175.383 177.150 -1.767 RESID 26 (V): CA 63.501 63.501 65.546 -2.045 RESID 26 (V): CB 28.993 28.993 31.009 -2.016 RESID 27 (A): N 120.082 120.082 119.413 0.669 RESID 27 (A): HA 4.205 4.205 4.258 -0.053 RESID 27 (A): C 175.640 175.640 178.045 -2.405 RESID 27 (A): CA 50.270 50.270 52.426 -2.156 RESID 27 (A): CB 15.992 15.992 19.212 -3.220 RESID 28 (G): N 105.543 105.543 106.005 -0.462 RESID 28 (G): C 172.315 172.315 174.933 -2.618 RESID 28 (G): CA 42.539 42.539 45.476 -2.937 RESID 29 (L): N 119.155 119.155 120.247 -1.092 RESID 29 (L): HA 4.005 4.005 4.216 -0.211 RESID 29 (L): C 173.807 173.807 176.410 -2.603 RESID 29 (L): CA 54.080 54.080 56.442 -2.362 RESID 29 (L): CB 39.786 39.786 42.482 -2.696 RESID 30 (V): N 109.334 109.334 109.278 0.056 RESID 30 (V): HA 4.216 4.216 4.524 -0.308 RESID 30 (V): C 170.244 170.244 174.828 -4.584 RESID 30 (V): CA 56.444 56.444 59.470 -3.026 RESID 30 (V): CB 32.365 32.365 34.552 -2.187 RESID 31 (A): N 126.238 126.238 122.309 3.929 RESID 31 (A): HA 4.559 4.559 4.599 -0.040 RESID 31 (A): C 176.016 176.016 178.509 -2.493 RESID 31 (A): CA 47.470 47.470 51.275 -3.805 RESID 31 (A): CB 18.040 18.040 20.099 -2.059 RESID 32 (H): N 120.680 120.680 119.344 1.336 RESID 32 (H): HA 3.990 3.990 3.048 0.942 RESID 32 (H): C 174.379 174.379 176.672 -2.293 RESID 32 (H): CA 56.668 56.668 57.040 -0.372 RESID 32 (H): CB 26.452 26.452 28.843 -2.391 RESID 33 (S): N 109.997 109.997 113.325 -3.328 RESID 33 (S): HA 4.125 4.125 4.394 -0.269 RESID 33 (S): C 172.444 172.444 174.622 -2.178 RESID 33 (S): CA 56.158 56.158 59.188 -3.030 RESID 33 (S): CB 60.045 60.045 62.424 -2.379 RESID 34 (D): N 119.785 119.785 120.149 -0.364 RESID 34 (D): HA 4.520 4.520 4.626 -0.106 RESID 34 (D): CA 53.516 53.516 54.910 -1.394 RESID 34 (D): CB 39.490 39.490 41.460 -1.970 RESID 35 (L): N 118.248 118.248 118.242 0.006 RESID 35 (L): HA 4.453 4.453 4.647 -0.194 RESID 35 (L): CA 50.364 50.364 53.088 -2.724 RESID 35 (L): CB 38.642 38.642 43.432 -4.790 RESID 36 (D): N 122.922 122.922 118.954 3.968 RESID 36 (D): HA 4.425 4.425 4.832 -0.407 RESID 36 (D): C 173.050 173.050 177.209 -4.159 RESID 36 (D): CA 49.746 49.746 52.904 -3.158 RESID 36 (D): CB 39.169 39.169 43.141 -3.972 RESID 37 (E): N 119.277 119.277 121.682 -2.405 RESID 37 (E): HA 3.826 3.826 3.990 -0.164 RESID 37 (E): C 175.878 175.878 177.697 -1.819 RESID 37 (E): CA 56.924 56.924 59.937 -3.013 RESID 37 (E): CB 26.411 26.411 29.597 -3.186 RESID 38 (R): N 117.965 117.965 116.321 1.644 RESID 38 (R): HA 3.932 3.932 4.079 -0.147 RESID 38 (R): C 176.285 176.285 178.361 -2.076 RESID 38 (R): CA 55.806 55.806 58.588 -2.782 RESID 38 (R): CB 30.966 30.966 29.559 1.407 RESID 39 (A): N 123.247 123.247 122.288 0.959 RESID 39 (A): HA 3.878 3.878 4.289 -0.411 RESID 39 (A): C 175.872 175.872 179.144 -3.272 RESID 39 (A): CA 52.242 52.242 54.222 -1.980 RESID 39 (A): CB 15.191 15.191 19.030 -3.839 RESID 40 (I): N 116.462 116.462 120.141 -3.679 RESID 40 (I): HA 3.444 3.444 3.692 -0.248 RESID 40 (I): C 175.056 175.056 177.891 -2.835 RESID 40 (I): CA 60.848 60.848 63.513 -2.665 RESID 40 (I): CB 33.621 33.621 36.595 -2.974 RESID 41 (E): N 117.817 117.817 120.199 -2.382 RESID 41 (E): HA 3.785 3.785 3.965 -0.180 RESID 41 (E): C 176.503 176.503 178.970 -2.467 RESID 41 (E): CA 56.411 56.411 59.649 -3.238 RESID 41 (E): CB 26.360 26.360 29.716 -3.357 RESID 42 (A): N 120.852 120.852 121.099 -0.247 RESID 42 (A): HA 4.068 4.068 4.207 -0.139 RESID 42 (A): CA 51.977 51.977 54.500 -2.523 RESID 42 (A): CB 15.329 15.329 18.478 -3.149 RESID 43 (L): N 120.443 120.443 118.585 1.858 RESID 43 (L): HA 4.139 4.139 4.048 0.091 RESID 43 (L): C 176.351 176.351 178.976 -2.625 RESID 43 (L): CA 54.853 54.853 57.800 -2.946 RESID 43 (L): CB 39.586 39.586 41.849 -2.263 RESID 44 (K): N 116.644 116.644 116.140 0.504 RESID 44 (K): HA 4.025 4.025 4.111 -0.086 RESID 44 (K): C 174.406 174.406 177.689 -3.283 RESID 44 (K): CA 55.431 55.431 57.931 -2.500 RESID 44 (K): CB 29.673 29.673 31.720 -2.047 RESID 45 (E): N 115.882 115.882 116.516 -0.634 RESID 45 (E): HA 4.014 4.014 4.136 -0.122 RESID 45 (E): C 174.383 174.383 176.856 -2.473 RESID 45 (E): CA 54.281 54.281 56.926 -2.645 RESID 45 (E): CB 26.997 26.997 29.890 -2.893 RESID 46 (F): N 118.293 118.293 119.157 -0.864 RESID 46 (F): HA 4.348 4.348 4.467 -0.119 RESID 46 (F): C 173.933 173.933 175.249 -1.316 RESID 46 (F): CA 55.339 55.339 57.952 -2.613 RESID 46 (F): CB 38.417 38.417 39.895 -1.478 RESID 47 (N): N 117.552 117.552 122.431 -4.879 RESID 47 (N): HA 4.607 4.607 4.634 -0.027 RESID 47 (N): C 172.500 172.500 176.390 -3.890 RESID 47 (N): CA 49.660 49.660 52.932 -3.272 RESID 47 (N): CB 35.186 35.186 39.551 -4.365 RESID 48 (E): N 121.194 121.194 119.172 2.022 RESID 48 (E): HA 3.678 3.678 3.939 -0.261 RESID 48 (E): C 174.313 174.313 178.353 -4.040 RESID 48 (E): CA 58.386 58.386 60.083 -1.697 RESID 48 (E): CB 27.594 27.594 29.663 -2.070 RESID 49 (D): N 115.316 115.316 117.791 -2.475 RESID 49 (D): HA 4.223 4.223 4.580 -0.357 RESID 49 (D): C 176.778 176.778 178.580 -1.802 RESID 49 (D): CA 54.688 54.688 56.162 -1.474 RESID 49 (D): CB 37.441 37.441 40.807 -3.366 RESID 50 (G): N 109.745 109.745 108.496 1.249 RESID 50 (G): C 171.469 171.469 175.433 -3.964 RESID 50 (G): CA 44.341 44.341 47.140 -2.799 RESID 51 (A): N 123.698 123.698 124.757 -1.059 RESID 51 (A): HA 3.367 3.367 3.730 -0.363 RESID 51 (A): C 177.022 177.022 179.560 -2.538 RESID 51 (A): CA 52.163 52.163 54.910 -2.747 RESID 51 (A): CB 16.810 16.810 18.240 -1.430 RESID 52 (L): N 115.728 115.728 118.708 -2.980 RESID 52 (L): HA 3.788 3.788 3.973 -0.185 RESID 52 (L): C 176.760 176.760 179.003 -2.243 RESID 52 (L): CA 55.261 55.261 57.182 -1.921 RESID 52 (L): CB 38.006 38.006 40.665 -2.659 RESID 53 (A): N 123.490 123.490 122.825 0.665 RESID 53 (A): HA 4.020 4.020 4.025 -0.005 RESID 53 (A): CA 52.438 52.438 54.904 -2.466 RESID 53 (A): CB 15.446 15.446 18.279 -2.833 RESID 54 (V): N 119.648 119.648 119.686 -0.038 RESID 54 (V): HA 3.078 3.078 3.132 -0.054 RESID 54 (V): CA 62.949 62.949 66.453 -3.504 RESID 54 (V): CB 28.357 28.357 31.057 -2.700 RESID 55 (L): N 118.185 118.185 118.515 -0.330 RESID 55 (L): HA 3.841 3.841 4.059 -0.218 RESID 55 (L): C 175.988 175.988 178.766 -2.778 RESID 55 (L): CA 54.655 54.655 57.655 -3.000 RESID 55 (L): CB 38.850 38.850 41.410 -2.560 RESID 56 (Q): N 120.271 120.271 118.664 1.607 RESID 56 (Q): HA 3.755 3.755 3.977 -0.222 RESID 56 (Q): C 174.357 174.357 178.325 -3.968 RESID 56 (Q): CA 55.719 55.719 58.749 -3.030 RESID 56 (Q): CB 25.217 25.217 28.214 -2.997 RESID 57 (Q): N 117.610 117.610 119.766 -2.156 RESID 57 (Q): HA 3.995 3.995 4.210 -0.215 RESID 57 (Q): C 177.125 177.125 178.003 -0.878 RESID 57 (Q): CA 56.060 56.060 58.352 -2.292 RESID 57 (Q): CB 25.148 25.148 28.973 -3.825 RESID 58 (F): N 120.365 120.365 121.598 -1.233 RESID 58 (F): HA 4.200 4.200 4.319 -0.119 RESID 58 (F): C 172.960 172.960 177.776 -4.816 RESID 58 (F): CA 58.622 58.622 60.868 -2.246 RESID 58 (F): CB 37.309 37.309 38.974 -1.665 RESID 59 (K): N 117.757 117.757 117.482 0.275 RESID 59 (K): HA 3.627 3.627 3.703 -0.076 RESID 59 (K): C 174.015 174.015 177.296 -3.281 RESID 59 (K): CA 56.227 56.227 58.510 -2.283 RESID 59 (K): CB 29.478 29.478 32.216 -2.738 RESID 60 (D): N 116.580 116.580 118.729 -2.149 RESID 60 (D): HA 4.630 4.630 4.656 -0.026 RESID 60 (D): C 174.154 174.154 176.019 -1.865 RESID 60 (D): CA 51.754 51.754 55.031 -3.276 RESID 60 (D): CB 38.013 38.013 40.618 -2.605 RESID 61 (S): N 117.142 117.142 114.690 2.452 RESID 61 (S): HA 4.383 4.383 4.668 -0.285 RESID 61 (S): C 169.538 169.538 173.261 -3.723 RESID 61 (S): CA 56.682 56.682 57.428 -0.746 RESID 61 (S): CB 61.698 61.698 65.190 -3.492 RESID 62 (D): N 120.580 120.580 121.615 -1.035 RESID 62 (D): HA 4.550 4.550 4.670 -0.120 RESID 62 (D): CA 50.266 50.266 53.653 -3.387 RESID 62 (D): CB 36.179 36.179 40.679 -4.500 RESID 63 (L): N 126.269 126.269 125.815 0.454 RESID 63 (L): HA 3.811 3.811 4.241 -0.430 RESID 63 (L): CA 51.921 51.921 54.651 -2.730 RESID 63 (L): CB 39.003 39.003 41.881 -2.878 RESID 64 (S): N 116.388 116.388 115.004 1.384 RESID 64 (S): HA 3.862 3.862 4.049 -0.187 RESID 64 (S): C 172.812 172.812 174.802 -1.990 RESID 64 (S): CA 58.914 58.914 60.726 -1.812 RESID 64 (S): CB 59.851 59.851 63.071 -3.220 RESID 65 (H): N 117.601 117.601 115.885 1.716 RESID 65 (H): HA 4.713 4.713 4.738 -0.025 RESID 65 (H): C 171.008 171.008 174.615 -3.607 RESID 65 (H): CA 52.236 52.236 55.051 -2.815 RESID 65 (H): CB 25.765 25.765 30.327 -4.562 RESID 66 (V): N 121.466 121.466 122.280 -0.814 RESID 66 (V): HA 3.857 3.857 4.035 -0.178 RESID 66 (V): C 172.336 172.336 177.428 -5.092 RESID 66 (V): CA 59.147 59.147 63.329 -4.182 RESID 66 (V): CB 29.577 29.577 32.817 -3.240 RESID 67 (Q): N 127.282 127.282 122.691 4.591 RESID 67 (Q): HA 4.149 4.149 4.280 -0.131 RESID 67 (Q): CA 55.100 55.100 57.867 -2.767 RESID 67 (Q): CB 26.315 26.315 29.289 -2.974 RESID 68 (N): N 117.044 117.044 118.121 -1.077 RESID 68 (N): HA 4.935 4.935 4.849 0.086 RESID 68 (N): CA 48.730 48.730 52.415 -3.685 RESID 68 (N): CB 35.131 35.131 40.801 -5.670 RESID 69 (K): N 125.145 125.145 123.712 1.433 RESID 69 (K): HA 3.933 3.933 4.161 -0.228 RESID 69 (K): CA 57.605 57.605 59.129 -1.524 RESID 69 (K): CB 30.295 30.295 32.248 -1.954 RESID 70 (S): N 116.020 116.020 114.967 1.053 RESID 70 (S): HA 4.220 4.220 4.219 0.001 RESID 70 (S): CA 59.898 59.898 61.460 -1.562 RESID 70 (S): CB 59.848 59.848 62.359 -2.511 RESID 71 (A): N 123.444 123.444 125.670 -2.226 RESID 71 (A): HA 3.974 3.974 4.051 -0.077 RESID 71 (A): CA 51.870 51.870 54.825 -2.955 RESID 71 (A): CB 15.067 15.067 18.347 -3.280 RESID 72 (F): N 120.178 120.178 119.305 0.873 RESID 72 (F): HA 4.142 4.142 4.208 -0.066 RESID 72 (F): C 175.653 175.653 177.040 -1.387 RESID 72 (F): CA 58.917 58.917 61.881 -2.964 RESID 72 (F): CB 37.354 37.354 39.249 -1.895 RESID 73 (L): N 121.921 121.921 121.208 0.713 RESID 73 (L): HA 3.753 3.753 4.020 -0.267 RESID 73 (L): C 175.921 175.921 178.312 -2.391 RESID 73 (L): CA 55.684 55.684 58.557 -2.873 RESID 73 (L): CB 37.424 37.424 41.550 -4.126 RESID 74 (C): N 116.964 116.964 117.449 -0.485 RESID 74 (C): HA 4.112 4.112 4.051 0.061 RESID 74 (C): C 174.901 174.901 176.892 -1.991 RESID 74 (C): CA 61.104 61.104 62.831 -1.727 RESID 74 (C): CB 23.632 23.632 26.914 -3.282 RESID 75 (G): N 110.524 110.524 108.064 2.460 RESID 75 (G): C 173.633 173.633 175.753 -2.120 RESID 75 (G): CA 44.385 44.385 46.929 -2.544 RESID 76 (V): N 124.398 124.398 123.096 1.302 RESID 76 (V): HA 3.511 3.511 3.534 -0.023 RESID 76 (V): CA 63.391 63.391 66.417 -3.026 RESID 76 (V): CB 28.499 28.499 31.846 -3.347 RESID 77 (M): N 118.057 118.057 118.099 -0.042 RESID 77 (M): HA 3.755 3.755 4.045 -0.290 RESID 77 (M): CA 57.770 57.770 59.890 -2.120 RESID 77 (M): CB 31.029 31.029 32.141 -1.112 RESID 78 (K): N 118.765 118.765 119.065 -0.300 RESID 78 (K): HA 3.967 3.967 4.068 -0.101 RESID 78 (K): CA 57.157 57.157 59.887 -2.730 RESID 78 (K): CB 29.592 29.592 31.761 -2.169 RESID 79 (T): N 114.076 114.076 113.328 0.748 RESID 79 (T): HA 3.893 3.893 4.267 -0.374 RESID 79 (T): CA 62.715 62.715 65.030 -2.315 RESID 79 (T): CB 65.978 65.978 68.686 -2.708 RESID 80 (Y): N 123.194 123.194 120.194 3.000 RESID 80 (Y): HA 4.018 4.018 4.370 -0.352 RESID 80 (Y): CA 58.832 58.832 61.481 -2.649 RESID 80 (Y): CB 36.159 36.159 38.624 -2.465 RESID 81 (R): N 118.541 118.541 117.807 0.734 RESID 81 (R): HA 4.056 4.056 4.218 -0.162 RESID 81 (R): CA 55.189 55.189 57.352 -2.163 RESID 81 (R): CB 27.670 27.670 30.638 -2.968 RESID 82 (Q): N 117.664 117.664 118.210 -0.546 RESID 82 (Q): HA 4.111 4.111 4.573 -0.462 RESID 82 (Q): CA 53.880 53.880 55.201 -1.321 RESID 82 (Q): CB 25.988 25.988 29.913 -3.925 RESID 83 (R): N 119.552 119.552 122.136 -2.584 RESID 83 (R): HA 4.115 4.115 4.521 -0.406 RESID 83 (R): CA 53.889 53.889 56.139 -2.250 RESID 83 (R): CB 27.811 27.811 29.649 -1.838 RESID 84 (E): N 121.362 121.362 122.190 -0.828 RESID 84 (E): HA 4.133 4.133 4.658 -0.525 RESID 84 (E): CA 53.838 53.838 55.420 -1.582 RESID 84 (E): CB 27.445 27.445 30.574 -3.129 N HA C CA CB H RESID 3 (E): -0.462 0.185 -3.839 -4.266 -2.940 ----- RESID 4 (N): -1.098 0.189 -4.480 -4.036 -1.510 ----- RESID 5 (F): -0.226 -0.236 ----- -2.910 -2.611 ----- RESID 6 (Q): 0.038 -0.387 -3.406 -3.547 -2.795 ----- RESID 7 (T): -3.002 -0.054 -3.415 -3.847 -2.668 ----- RESID 8 (L): -0.008 -0.132 -3.163 -3.256 -2.816 ----- RESID 9 (L): 3.308 0.025 2.329 -2.100 -3.281 ----- RESID 10 (D): 4.489 -0.377 -1.168 -0.494 -5.085 ----- RESID 11 (A): -0.845 -0.400 -2.900 -1.922 -3.438 ----- RESID 12 (G): -2.423 ----- -2.033 -3.210 ----- ----- RESID 13 (L): 0.434 -0.454 ----- -1.405 -4.413 ----- RESID 14 (P): ----- -0.270 -2.826 -2.560 -3.148 ----- RESID 15 (Q): 3.384 -0.337 -3.091 -2.308 -3.495 ----- RESID 16 (K): -3.544 -0.067 -2.013 -2.824 -2.094 ----- RESID 17 (V): -0.597 -0.254 -3.938 -3.212 -2.622 ----- RESID 18 (A): -0.275 -0.194 -3.177 -3.048 -2.347 ----- RESID 19 (E): -1.722 -0.003 -3.277 -3.127 -2.366 ----- RESID 20 (K): 1.550 -0.018 -3.305 -4.205 -5.006 ----- RESID 21 (L): 0.745 -0.206 -3.559 -2.173 -3.538 ----- RESID 22 (D): -2.094 -0.114 -3.077 -2.582 -1.516 ----- RESID 23 (E): -1.119 -0.221 -2.106 -1.931 -2.353 ----- RESID 24 (I): 1.444 -0.026 -2.552 -1.206 -2.574 ----- RESID 25 (Y): 1.873 0.048 -0.044 -3.162 -3.831 ----- RESID 26 (V): 4.879 -0.155 -1.767 -2.045 -2.016 ----- RESID 27 (A): 0.669 -0.053 -2.405 -2.156 -3.220 ----- RESID 28 (G): -0.462 ----- -2.618 -2.937 ----- ----- RESID 29 (L): -1.092 -0.211 -2.603 -2.362 -2.696 ----- RESID 30 (V): 0.056 -0.308 -4.584 -3.026 -2.187 ----- RESID 31 (A): 3.929 -0.040 -2.493 -3.805 -2.059 ----- RESID 32 (H): 1.336 0.942 -2.293 -0.372 -2.391 ----- RESID 33 (S): -3.328 -0.269 -2.178 -3.030 -2.379 ----- RESID 34 (D): -0.364 -0.106 ----- -1.394 -1.970 ----- RESID 35 (L): 0.006 -0.194 ----- -2.724 -4.790 ----- RESID 36 (D): 3.968 -0.407 -4.159 -3.158 -3.972 ----- RESID 37 (E): -2.405 -0.164 -1.819 -3.013 -3.186 ----- RESID 38 (R): 1.644 -0.147 -2.076 -2.782 1.407 ----- RESID 39 (A): 0.959 -0.411 -3.272 -1.980 -3.839 ----- RESID 40 (I): -3.679 -0.248 -2.835 -2.665 -2.974 ----- RESID 41 (E): -2.382 -0.180 -2.467 -3.238 -3.357 ----- RESID 42 (A): -0.247 -0.139 ----- -2.523 -3.149 ----- RESID 43 (L): 1.858 0.091 -2.625 -2.946 -2.263 ----- RESID 44 (K): 0.504 -0.086 -3.283 -2.500 -2.047 ----- RESID 45 (E): -0.634 -0.122 -2.473 -2.645 -2.893 ----- RESID 46 (F): -0.864 -0.119 -1.316 -2.613 -1.478 ----- RESID 47 (N): -4.879 -0.027 -3.890 -3.272 -4.365 ----- RESID 48 (E): 2.022 -0.261 -4.040 -1.697 -2.070 ----- RESID 49 (D): -2.475 -0.357 -1.802 -1.474 -3.366 ----- RESID 50 (G): 1.249 ----- -3.964 -2.799 ----- ----- RESID 51 (A): -1.059 -0.363 -2.538 -2.747 -1.430 ----- RESID 52 (L): -2.980 -0.185 -2.243 -1.921 -2.659 ----- RESID 53 (A): 0.665 -0.005 ----- -2.466 -2.833 ----- RESID 54 (V): -0.038 -0.054 ----- -3.504 -2.700 ----- RESID 55 (L): -0.330 -0.218 -2.778 -3.000 -2.560 ----- RESID 56 (Q): 1.607 -0.222 -3.968 -3.030 -2.997 ----- RESID 57 (Q): -2.156 -0.215 -0.878 -2.292 -3.825 ----- RESID 58 (F): -1.233 -0.119 -4.816 -2.246 -1.665 ----- RESID 59 (K): 0.275 -0.076 -3.281 -2.283 -2.738 ----- RESID 60 (D): -2.149 -0.026 -1.865 -3.276 -2.605 ----- RESID 61 (S): 2.452 -0.285 -3.723 -0.746 -3.492 ----- RESID 62 (D): -1.035 -0.120 ----- -3.387 -4.500 ----- RESID 63 (L): 0.454 -0.430 ----- -2.730 -2.878 ----- RESID 64 (S): 1.384 -0.187 -1.990 -1.812 -3.220 ----- RESID 65 (H): 1.716 -0.025 -3.607 -2.815 -4.562 ----- RESID 66 (V): -0.814 -0.178 -5.092 -4.182 -3.240 ----- RESID 67 (Q): 4.591 -0.131 ----- -2.767 -2.974 ----- RESID 68 (N): -1.077 0.086 ----- -3.685 -5.670 ----- RESID 69 (K): 1.433 -0.228 ----- -1.524 -1.954 ----- RESID 70 (S): 1.053 0.001 ----- -1.562 -2.511 ----- RESID 71 (A): -2.226 -0.077 ----- -2.955 -3.280 ----- RESID 72 (F): 0.873 -0.066 -1.387 -2.964 -1.895 ----- RESID 73 (L): 0.713 -0.267 -2.391 -2.873 -4.126 ----- RESID 74 (C): -0.485 0.061 -1.991 -1.727 -3.282 ----- RESID 75 (G): 2.460 ----- -2.120 -2.544 ----- ----- RESID 76 (V): 1.302 -0.023 ----- -3.026 -3.347 ----- RESID 77 (M): -0.042 -0.290 ----- -2.120 -1.112 ----- RESID 78 (K): -0.300 -0.101 ----- -2.730 -2.169 ----- RESID 79 (T): 0.748 -0.374 ----- -2.315 -2.708 ----- RESID 80 (Y): 3.000 -0.352 ----- -2.649 -2.465 ----- RESID 81 (R): 0.734 -0.162 ----- -2.163 -2.968 ----- RESID 82 (Q): -0.546 -0.462 ----- -1.321 -3.925 ----- RESID 83 (R): -2.584 -0.406 ----- -2.250 -1.838 ----- RESID 84 (E): -0.828 -0.525 ----- -1.582 -3.129 ----- DATA CS_STAT_INFO N RMS: 2.054 ppm Count: 82 Average Difference: -0.128 +/- 2.063 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 80 Average Difference: 0.160 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 2.962 ppm Count: 60 Average Difference: 2.717 +/- 1.189 ppm DATA CS_STAT_INFO CA RMS: 2.686 ppm Count: 83 Average Difference: 2.558 +/- 0.824 ppm DATA CS_STAT_INFO CB RMS: 3.070 ppm Count: 79 Average Difference: 2.894 +/- 1.031 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.046 119.046 114.860 4.186 RESID 2 (S): HA 4.509 4.509 4.680 -0.171 RESID 2 (S): C 172.827 172.827 176.501 -3.674 RESID 2 (S): CA 55.872 55.872 57.037 -1.165 RESID 2 (S): CB 61.645 61.645 64.910 -3.265 RESID 3 (E): N 121.401 121.401 122.601 -1.200 RESID 3 (E): HA 4.172 4.172 3.994 0.178 RESID 3 (E): C 174.375 174.375 177.953 -3.578 RESID 3 (E): CA 55.645 55.645 59.380 -3.735 RESID 3 (E): CB 26.263 26.263 29.412 -3.149 RESID 4 (N): N 117.467 117.467 117.586 -0.119 RESID 4 (N): HA 4.539 4.539 4.230 0.309 RESID 4 (N): C 172.792 172.792 176.535 -3.743 RESID 4 (N): CA 51.568 51.568 55.078 -3.510 RESID 4 (N): CB 36.628 36.628 37.517 -0.889 RESID 5 (F): N 121.588 121.588 121.580 0.008 RESID 5 (F): HA 3.979 3.979 4.164 -0.185 RESID 5 (F): CA 58.679 58.679 61.369 -2.690 RESID 5 (F): CB 36.226 36.226 39.000 -2.774 RESID 6 (Q): N 117.868 117.868 117.851 0.017 RESID 6 (Q): HA 3.478 3.478 3.881 -0.403 RESID 6 (Q): C 174.670 174.670 178.335 -3.665 RESID 6 (Q): CA 55.301 55.301 59.025 -3.724 RESID 6 (Q): CB 25.257 25.257 27.866 -2.609 RESID 7 (T): N 114.124 114.124 115.056 -0.932 RESID 7 (T): HA 3.862 3.862 4.061 -0.199 RESID 7 (T): C 173.949 173.949 176.595 -2.646 RESID 7 (T): CA 62.909 62.909 65.175 -2.266 RESID 7 (T): CB 65.814 65.814 68.311 -2.498 RESID 8 (L): N 121.809 121.809 122.872 -1.063 RESID 8 (L): HA 3.893 3.893 3.997 -0.104 RESID 8 (L): C 175.915 175.915 178.322 -2.407 RESID 8 (L): CA 54.612 54.612 57.786 -3.174 RESID 8 (L): CB 39.027 39.027 41.090 -2.063 RESID 9 (L): N 119.407 119.407 116.806 2.601 RESID 9 (L): HA 3.999 3.999 4.169 -0.170 RESID 9 (L): C 179.642 179.642 178.657 0.985 RESID 9 (L): CA 54.393 54.393 56.658 -2.265 RESID 9 (L): CB 38.343 38.343 41.288 -2.945 RESID 10 (D): N 122.019 122.019 119.226 2.793 RESID 10 (D): HA 4.229 4.229 4.519 -0.290 RESID 10 (D): C 174.743 174.743 178.231 -3.488 RESID 10 (D): CA 53.829 53.829 55.957 -2.128 RESID 10 (D): CB 36.965 36.965 41.464 -4.499 RESID 11 (A): N 121.088 121.088 121.385 -0.297 RESID 11 (A): HA 4.208 4.208 4.223 -0.015 RESID 11 (A): C 174.553 174.553 177.324 -2.771 RESID 11 (A): CA 49.682 49.682 52.049 -2.367 RESID 11 (A): CB 15.391 15.391 17.905 -2.514 RESID 12 (G): N 104.096 104.096 105.375 -1.279 RESID 12 (G): C 172.183 172.183 174.563 -2.380 RESID 12 (G): CA 42.150 42.150 45.374 -3.224 RESID 13 (L): N 120.523 120.523 121.285 -0.762 RESID 13 (L): HA 4.365 4.365 4.669 -0.304 RESID 13 (L): CA 50.153 50.153 52.313 -2.160 RESID 13 (L): CB 38.486 38.486 42.007 -3.521 RESID 14 (P): HA 4.351 4.351 4.541 -0.190 RESID 14 (P): C 174.611 174.611 177.345 -2.734 RESID 14 (P): CA 59.728 59.728 62.332 -2.604 RESID 14 (P): CB 29.803 29.803 32.783 -2.980 RESID 15 (Q): N 124.429 124.429 120.861 3.568 RESID 15 (Q): HA 3.689 3.689 3.991 -0.302 RESID 15 (Q): C 174.848 174.848 177.830 -2.982 RESID 15 (Q): CA 57.850 57.850 60.173 -2.323 RESID 15 (Q): CB 25.333 25.333 28.764 -3.431 RESID 16 (K): N 115.638 115.638 119.220 -3.582 RESID 16 (K): HA 4.022 4.022 4.161 -0.139 RESID 16 (K): C 176.800 176.800 179.113 -2.313 RESID 16 (K): CA 56.624 56.624 59.267 -2.643 RESID 16 (K): CB 29.837 29.837 31.635 -1.798 RESID 17 (V): N 118.513 118.513 118.849 -0.336 RESID 17 (V): HA 3.390 3.390 3.589 -0.199 RESID 17 (V): C 173.946 173.946 177.626 -3.680 RESID 17 (V): CA 62.811 62.811 66.106 -3.295 RESID 17 (V): CB 29.088 29.088 31.618 -2.530 RESID 18 (A): N 121.811 121.811 122.064 -0.253 RESID 18 (A): HA 3.733 3.733 3.929 -0.196 RESID 18 (A): C 176.571 176.571 179.785 -3.214 RESID 18 (A): CA 52.519 52.519 55.552 -3.033 RESID 18 (A): CB 15.616 15.616 17.984 -2.368 RESID 19 (E): N 116.183 116.183 118.234 -2.051 RESID 19 (E): HA 3.913 3.913 4.106 -0.193 RESID 19 (E): C 176.184 176.184 179.388 -3.204 RESID 19 (E): CA 56.832 56.832 59.921 -3.089 RESID 19 (E): CB 27.114 27.114 29.613 -2.499 RESID 20 (K): N 120.202 120.202 118.472 1.730 RESID 20 (K): HA 4.063 4.063 4.188 -0.125 RESID 20 (K): C 175.707 175.707 178.783 -3.076 RESID 20 (K): CA 54.340 54.340 57.908 -3.568 RESID 20 (K): CB 27.152 27.152 32.101 -4.949 RESID 21 (L): N 120.188 120.188 119.676 0.512 RESID 21 (L): HA 3.904 3.904 4.084 -0.180 RESID 21 (L): C 175.138 175.138 178.855 -3.717 RESID 21 (L): CA 54.762 54.762 58.285 -3.523 RESID 21 (L): CB 38.389 38.389 42.326 -3.937 RESID 22 (D): N 118.729 118.729 121.021 -2.292 RESID 22 (D): HA 4.425 4.425 4.793 -0.368 RESID 22 (D): C 175.147 175.147 178.174 -3.027 RESID 22 (D): CA 55.276 55.276 57.627 -2.351 RESID 22 (D): CB 39.303 39.303 40.807 -1.504 RESID 23 (E): N 117.201 117.201 118.047 -0.846 RESID 23 (E): HA 3.889 3.889 4.134 -0.245 RESID 23 (E): C 177.140 177.140 178.965 -1.825 RESID 23 (E): CA 56.749 56.749 58.856 -2.107 RESID 23 (E): CB 27.041 27.041 29.308 -2.267 RESID 24 (I): N 121.465 121.465 119.744 1.721 RESID 24 (I): HA 3.607 3.607 3.708 -0.101 RESID 24 (I): C 174.918 174.918 177.541 -2.623 RESID 24 (I): CA 63.184 63.184 64.666 -1.482 RESID 24 (I): CB 34.967 34.967 37.824 -2.857 RESID 25 (Y): N 120.955 120.955 116.905 4.050 RESID 25 (Y): HA 4.812 4.812 4.743 0.069 RESID 25 (Y): C 179.018 179.018 177.429 1.589 RESID 25 (Y): CA 56.172 56.172 58.954 -2.782 RESID 25 (Y): CB 34.419 34.419 38.017 -3.598 RESID 26 (V): N 123.429 123.429 117.659 5.770 RESID 26 (V): HA 3.591 3.591 3.987 -0.396 RESID 26 (V): C 175.383 175.383 176.720 -1.337 RESID 26 (V): CA 63.501 63.501 63.615 -0.114 RESID 26 (V): CB 28.993 28.993 31.916 -2.923 RESID 27 (A): N 120.082 120.082 121.561 -1.479 RESID 27 (A): HA 4.205 4.205 4.368 -0.163 RESID 27 (A): C 175.640 175.640 177.618 -1.978 RESID 27 (A): CA 50.270 50.270 51.566 -1.296 RESID 27 (A): CB 15.992 15.992 19.163 -3.171 RESID 28 (G): N 105.543 105.543 107.230 -1.687 RESID 28 (G): C 172.315 172.315 175.330 -3.015 RESID 28 (G): CA 42.539 42.539 46.268 -3.729 RESID 29 (L): N 119.155 119.155 119.755 -0.600 RESID 29 (L): HA 4.005 4.005 4.189 -0.184 RESID 29 (L): C 173.807 173.807 177.466 -3.659 RESID 29 (L): CA 54.080 54.080 56.570 -2.490 RESID 29 (L): CB 39.786 39.786 42.345 -2.559 RESID 30 (V): N 109.334 109.334 110.036 -0.702 RESID 30 (V): HA 4.216 4.216 4.612 -0.396 RESID 30 (V): C 170.244 170.244 174.214 -3.970 RESID 30 (V): CA 56.444 56.444 60.053 -3.610 RESID 30 (V): CB 32.365 32.365 34.420 -2.055 RESID 31 (A): N 126.238 126.238 121.013 5.225 RESID 31 (A): HA 4.559 4.559 5.107 -0.548 RESID 31 (A): C 176.016 176.016 177.861 -1.845 RESID 31 (A): CA 47.470 47.470 50.547 -3.077 RESID 31 (A): CB 18.040 18.040 21.592 -3.552 RESID 32 (H): N 120.680 120.680 119.256 1.424 RESID 32 (H): HA 3.990 3.990 3.248 0.742 RESID 32 (H): C 174.379 174.379 175.873 -1.494 RESID 32 (H): CA 56.668 56.668 57.587 -0.919 RESID 32 (H): CB 26.452 26.452 29.407 -2.954 RESID 33 (S): N 109.997 109.997 113.244 -3.247 RESID 33 (S): HA 4.125 4.125 4.374 -0.249 RESID 33 (S): C 172.444 172.444 175.005 -2.561 RESID 33 (S): CA 56.158 56.158 57.465 -1.307 RESID 33 (S): CB 60.045 60.045 62.560 -2.515 RESID 34 (D): N 119.785 119.785 121.295 -1.510 RESID 34 (D): HA 4.520 4.520 4.487 0.033 RESID 34 (D): CA 53.516 53.516 55.760 -2.244 RESID 34 (D): CB 39.490 39.490 41.231 -1.741 RESID 35 (L): N 118.248 118.248 119.188 -0.940 RESID 35 (L): HA 4.453 4.453 4.442 0.011 RESID 35 (L): CA 50.364 50.364 54.605 -4.241 RESID 35 (L): CB 38.642 38.642 43.238 -4.596 RESID 36 (D): N 122.922 122.922 119.077 3.845 RESID 36 (D): HA 4.425 4.425 4.852 -0.427 RESID 36 (D): C 173.050 173.050 176.744 -3.694 RESID 36 (D): CA 49.746 49.746 53.115 -3.369 RESID 36 (D): CB 39.169 39.169 42.889 -3.720 RESID 37 (E): N 119.277 119.277 121.961 -2.684 RESID 37 (E): HA 3.826 3.826 4.079 -0.253 RESID 37 (E): C 175.878 175.878 178.139 -2.261 RESID 37 (E): CA 56.924 56.924 59.564 -2.640 RESID 37 (E): CB 26.411 26.411 29.851 -3.440 RESID 38 (R): N 117.965 117.965 117.570 0.395 RESID 38 (R): HA 3.932 3.932 4.069 -0.137 RESID 38 (R): C 176.285 176.285 178.054 -1.769 RESID 38 (R): CA 55.806 55.806 58.448 -2.642 RESID 38 (R): CB 30.966 30.966 29.788 1.178 RESID 39 (A): N 123.247 123.247 121.824 1.423 RESID 39 (A): HA 3.878 3.878 4.293 -0.415 RESID 39 (A): C 175.872 175.872 179.254 -3.382 RESID 39 (A): CA 52.242 52.242 54.194 -1.952 RESID 39 (A): CB 15.191 15.191 19.522 -4.331 RESID 40 (I): N 116.462 116.462 119.889 -3.427 RESID 40 (I): HA 3.444 3.444 3.628 -0.184 RESID 40 (I): C 175.056 175.056 178.205 -3.149 RESID 40 (I): CA 60.848 60.848 63.227 -2.380 RESID 40 (I): CB 33.621 33.621 36.422 -2.801 RESID 41 (E): N 117.817 117.817 119.941 -2.124 RESID 41 (E): HA 3.785 3.785 3.845 -0.060 RESID 41 (E): C 176.503 176.503 178.158 -1.655 RESID 41 (E): CA 56.411 56.411 59.502 -3.091 RESID 41 (E): CB 26.360 26.360 29.417 -3.057 RESID 42 (A): N 120.852 120.852 121.017 -0.165 RESID 42 (A): HA 4.068 4.068 4.147 -0.079 RESID 42 (A): CA 51.977 51.977 54.609 -2.632 RESID 42 (A): CB 15.329 15.329 18.277 -2.948 RESID 43 (L): N 120.443 120.443 118.183 2.260 RESID 43 (L): HA 4.139 4.139 4.182 -0.043 RESID 43 (L): C 176.351 176.351 179.139 -2.788 RESID 43 (L): CA 54.853 54.853 57.346 -2.493 RESID 43 (L): CB 39.586 39.586 41.826 -2.240 RESID 44 (K): N 116.644 116.644 116.265 0.379 RESID 44 (K): HA 4.025 4.025 4.084 -0.059 RESID 44 (K): C 174.406 174.406 177.822 -3.416 RESID 44 (K): CA 55.431 55.431 58.212 -2.781 RESID 44 (K): CB 29.673 29.673 31.732 -2.059 RESID 45 (E): N 115.882 115.882 116.315 -0.433 RESID 45 (E): HA 4.014 4.014 4.158 -0.144 RESID 45 (E): C 174.383 174.383 176.876 -2.493 RESID 45 (E): CA 54.281 54.281 56.885 -2.604 RESID 45 (E): CB 26.997 26.997 30.099 -3.102 RESID 46 (F): N 118.293 118.293 119.558 -1.265 RESID 46 (F): HA 4.348 4.348 4.442 -0.094 RESID 46 (F): C 173.933 173.933 175.301 -1.368 RESID 46 (F): CA 55.339 55.339 58.131 -2.792 RESID 46 (F): CB 38.417 38.417 39.822 -1.405 RESID 47 (N): N 117.552 117.552 119.996 -2.444 RESID 47 (N): HA 4.607 4.607 4.681 -0.074 RESID 47 (N): C 172.500 172.500 176.199 -3.699 RESID 47 (N): CA 49.660 49.660 52.740 -3.080 RESID 47 (N): CB 35.186 35.186 39.379 -4.193 RESID 48 (E): N 121.194 121.194 119.802 1.392 RESID 48 (E): HA 3.678 3.678 3.927 -0.249 RESID 48 (E): C 174.313 174.313 178.128 -3.815 RESID 48 (E): CA 58.386 58.386 60.673 -2.287 RESID 48 (E): CB 27.594 27.594 29.515 -1.921 RESID 49 (D): N 115.316 115.316 118.413 -3.097 RESID 49 (D): HA 4.223 4.223 4.481 -0.258 RESID 49 (D): C 176.778 176.778 178.510 -1.732 RESID 49 (D): CA 54.688 54.688 57.368 -2.680 RESID 49 (D): CB 37.441 37.441 40.042 -2.601 RESID 50 (G): N 109.745 109.745 107.850 1.895 RESID 50 (G): C 171.469 171.469 175.805 -4.336 RESID 50 (G): CA 44.341 44.341 46.828 -2.487 RESID 51 (A): N 123.698 123.698 124.671 -0.973 RESID 51 (A): HA 3.367 3.367 3.702 -0.335 RESID 51 (A): C 177.022 177.022 179.614 -2.592 RESID 51 (A): CA 52.163 52.163 54.824 -2.661 RESID 51 (A): CB 16.810 16.810 18.226 -1.416 RESID 52 (L): N 115.728 115.728 119.045 -3.317 RESID 52 (L): HA 3.788 3.788 3.879 -0.091 RESID 52 (L): C 176.760 176.760 179.064 -2.304 RESID 52 (L): CA 55.261 55.261 57.459 -2.198 RESID 52 (L): CB 38.006 38.006 40.665 -2.659 RESID 53 (A): N 123.490 123.490 121.910 1.580 RESID 53 (A): HA 4.020 4.020 3.900 0.120 RESID 53 (A): CA 52.438 52.438 55.007 -2.569 RESID 53 (A): CB 15.446 15.446 18.280 -2.834 RESID 54 (V): N 119.648 119.648 117.911 1.737 RESID 54 (V): HA 3.078 3.078 3.106 -0.028 RESID 54 (V): CA 62.949 62.949 66.671 -3.722 RESID 54 (V): CB 28.357 28.357 30.797 -2.440 RESID 55 (L): N 118.185 118.185 119.174 -0.989 RESID 55 (L): HA 3.841 3.841 3.911 -0.070 RESID 55 (L): C 175.988 175.988 178.844 -2.856 RESID 55 (L): CA 54.655 54.655 57.895 -3.240 RESID 55 (L): CB 38.850 38.850 40.902 -2.052 RESID 56 (Q): N 120.271 120.271 118.862 1.409 RESID 56 (Q): HA 3.755 3.755 3.874 -0.119 RESID 56 (Q): C 174.357 174.357 178.314 -3.957 RESID 56 (Q): CA 55.719 55.719 59.232 -3.513 RESID 56 (Q): CB 25.217 25.217 28.030 -2.813 RESID 57 (Q): N 117.610 117.610 119.429 -1.819 RESID 57 (Q): HA 3.995 3.995 4.140 -0.145 RESID 57 (Q): C 177.125 177.125 178.280 -1.155 RESID 57 (Q): CA 56.060 56.060 58.464 -2.404 RESID 57 (Q): CB 25.148 25.148 28.879 -3.731 RESID 58 (F): N 120.365 120.365 121.944 -1.579 RESID 58 (F): HA 4.200 4.200 4.045 0.155 RESID 58 (F): C 172.960 172.960 177.757 -4.797 RESID 58 (F): CA 58.622 58.622 61.365 -2.743 RESID 58 (F): CB 37.309 37.309 38.952 -1.643 RESID 59 (K): N 117.757 117.757 117.623 0.134 RESID 59 (K): HA 3.627 3.627 3.745 -0.118 RESID 59 (K): C 174.015 174.015 177.614 -3.599 RESID 59 (K): CA 56.227 56.227 59.178 -2.951 RESID 59 (K): CB 29.478 29.478 32.365 -2.888 RESID 60 (D): N 116.580 116.580 117.000 -0.420 RESID 60 (D): HA 4.630 4.630 4.635 -0.005 RESID 60 (D): C 174.154 174.154 175.811 -1.657 RESID 60 (D): CA 51.754 51.754 54.810 -3.056 RESID 60 (D): CB 38.013 38.013 41.261 -3.248 RESID 61 (S): N 117.142 117.142 114.269 2.873 RESID 61 (S): HA 4.383 4.383 4.665 -0.282 RESID 61 (S): C 169.538 169.538 172.896 -3.358 RESID 61 (S): CA 56.682 56.682 57.502 -0.820 RESID 61 (S): CB 61.698 61.698 65.387 -3.689 RESID 62 (D): N 120.580 120.580 120.689 -0.109 RESID 62 (D): HA 4.550 4.550 4.710 -0.160 RESID 62 (D): CA 50.266 50.266 53.640 -3.374 RESID 62 (D): CB 36.179 36.179 41.223 -5.044 RESID 63 (L): N 126.269 126.269 126.161 0.108 RESID 63 (L): HA 3.811 3.811 4.347 -0.536 RESID 63 (L): CA 51.921 51.921 54.990 -3.069 RESID 63 (L): CB 39.003 39.003 42.164 -3.162 RESID 64 (S): N 116.388 116.388 115.247 1.141 RESID 64 (S): HA 3.862 3.862 4.096 -0.234 RESID 64 (S): C 172.812 172.812 174.873 -2.061 RESID 64 (S): CA 58.914 58.914 60.603 -1.689 RESID 64 (S): CB 59.851 59.851 62.928 -3.077 RESID 65 (H): N 117.601 117.601 116.034 1.567 RESID 65 (H): HA 4.713 4.713 4.660 0.053 RESID 65 (H): C 171.008 171.008 174.366 -3.358 RESID 65 (H): CA 52.236 52.236 54.940 -2.704 RESID 65 (H): CB 25.765 25.765 30.551 -4.786 RESID 66 (V): N 121.466 121.466 122.399 -0.933 RESID 66 (V): HA 3.857 3.857 3.846 0.011 RESID 66 (V): C 172.336 172.336 176.828 -4.492 RESID 66 (V): CA 59.147 59.147 62.477 -3.330 RESID 66 (V): CB 29.577 29.577 31.475 -1.898 RESID 67 (Q): N 127.282 127.282 126.915 0.367 RESID 67 (Q): HA 4.149 4.149 4.123 0.026 RESID 67 (Q): CA 55.100 55.100 58.083 -2.983 RESID 67 (Q): CB 26.315 26.315 29.148 -2.833 RESID 68 (N): N 117.044 117.044 117.460 -0.416 RESID 68 (N): HA 4.935 4.935 4.949 -0.014 RESID 68 (N): CA 48.730 48.730 52.453 -3.723 RESID 68 (N): CB 35.131 35.131 40.294 -5.163 RESID 69 (K): N 125.145 125.145 124.251 0.894 RESID 69 (K): HA 3.933 3.933 4.212 -0.279 RESID 69 (K): CA 57.605 57.605 58.975 -1.370 RESID 69 (K): CB 30.295 30.295 32.292 -1.998 RESID 70 (S): N 116.020 116.020 114.626 1.394 RESID 70 (S): HA 4.220 4.220 4.232 -0.012 RESID 70 (S): CA 59.898 59.898 61.407 -1.509 RESID 70 (S): CB 59.848 59.848 62.483 -2.635 RESID 71 (A): N 123.444 123.444 125.193 -1.749 RESID 71 (A): HA 3.974 3.974 4.128 -0.154 RESID 71 (A): CA 51.870 51.870 54.681 -2.811 RESID 71 (A): CB 15.067 15.067 18.299 -3.232 RESID 72 (F): N 120.178 120.178 119.030 1.148 RESID 72 (F): HA 4.142 4.142 4.299 -0.157 RESID 72 (F): C 175.653 175.653 176.887 -1.234 RESID 72 (F): CA 58.917 58.917 60.859 -1.942 RESID 72 (F): CB 37.354 37.354 39.328 -1.974 RESID 73 (L): N 121.921 121.921 121.467 0.454 RESID 73 (L): HA 3.753 3.753 3.686 0.067 RESID 73 (L): C 175.921 175.921 178.260 -2.339 RESID 73 (L): CA 55.684 55.684 58.197 -2.513 RESID 73 (L): CB 37.424 37.424 41.248 -3.824 RESID 74 (C): N 116.964 116.964 115.558 1.406 RESID 74 (C): HA 4.112 4.112 4.090 0.022 RESID 74 (C): C 174.901 174.901 177.294 -2.393 RESID 74 (C): CA 61.104 61.104 63.773 -2.670 RESID 74 (C): CB 23.632 23.632 26.449 -2.817 RESID 75 (G): N 110.524 110.524 108.676 1.848 RESID 75 (G): C 173.633 173.633 175.861 -2.228 RESID 75 (G): CA 44.385 44.385 46.815 -2.429 RESID 76 (V): N 124.398 124.398 123.627 0.771 RESID 76 (V): HA 3.511 3.511 3.636 -0.125 RESID 76 (V): CA 63.391 63.391 66.040 -2.649 RESID 76 (V): CB 28.499 28.499 31.642 -3.143 RESID 77 (M): N 118.057 118.057 117.969 0.088 RESID 77 (M): HA 3.755 3.755 3.933 -0.178 RESID 77 (M): CA 57.770 57.770 59.944 -2.174 RESID 77 (M): CB 31.029 31.029 32.259 -1.230 RESID 78 (K): N 118.765 118.765 119.248 -0.483 RESID 78 (K): HA 3.967 3.967 4.143 -0.176 RESID 78 (K): CA 57.157 57.157 59.291 -2.134 RESID 78 (K): CB 29.592 29.592 32.208 -2.616 RESID 79 (T): N 114.076 114.076 114.779 -0.703 RESID 79 (T): HA 3.893 3.893 4.118 -0.225 RESID 79 (T): CA 62.715 62.715 65.791 -3.076 RESID 79 (T): CB 65.978 65.978 68.438 -2.460 RESID 80 (Y): N 123.194 123.194 122.438 0.756 RESID 80 (Y): HA 4.018 4.018 4.224 -0.206 RESID 80 (Y): CA 58.832 58.832 61.791 -2.959 RESID 80 (Y): CB 36.159 36.159 38.131 -1.972 RESID 81 (R): N 118.541 118.541 116.540 2.001 RESID 81 (R): HA 4.056 4.056 4.279 -0.223 RESID 81 (R): CA 55.189 55.189 57.731 -2.542 RESID 81 (R): CB 27.670 27.670 30.699 -3.029 RESID 82 (Q): N 117.664 117.664 119.369 -1.705 RESID 82 (Q): HA 4.111 4.111 4.567 -0.456 RESID 82 (Q): CA 53.880 53.880 55.359 -1.479 RESID 82 (Q): CB 25.988 25.988 29.001 -3.013 RESID 83 (R): N 119.552 119.552 119.791 -0.239 RESID 83 (R): HA 4.115 4.115 4.517 -0.402 RESID 83 (R): CA 53.889 53.889 55.637 -1.748 RESID 83 (R): CB 27.811 27.811 31.160 -3.349 RESID 84 (E): N 121.362 121.362 121.977 -0.615 RESID 84 (E): HA 4.133 4.133 4.230 -0.097 RESID 84 (E): CA 53.838 53.838 57.526 -3.688 RESID 84 (E): CB 27.445 27.445 29.204 -1.760 N HA C CA CB H RESID 3 (E): -1.200 0.178 -3.578 -3.735 -3.149 ----- RESID 4 (N): -0.119 0.309 -3.743 -3.510 -0.889 ----- RESID 5 (F): 0.008 -0.185 ----- -2.690 -2.774 ----- RESID 6 (Q): 0.017 -0.403 -3.665 -3.724 -2.609 ----- RESID 7 (T): -0.932 -0.199 -2.646 -2.266 -2.498 ----- RESID 8 (L): -1.063 -0.104 -2.407 -3.174 -2.063 ----- RESID 9 (L): 2.601 -0.170 0.985 -2.265 -2.945 ----- RESID 10 (D): 2.793 -0.290 -3.488 -2.128 -4.499 ----- RESID 11 (A): -0.297 -0.015 -2.771 -2.367 -2.514 ----- RESID 12 (G): -1.279 ----- -2.380 -3.224 ----- ----- RESID 13 (L): -0.762 -0.304 ----- -2.160 -3.521 ----- RESID 14 (P): ----- -0.190 -2.734 -2.604 -2.980 ----- RESID 15 (Q): 3.568 -0.302 -2.982 -2.323 -3.431 ----- RESID 16 (K): -3.582 -0.139 -2.313 -2.643 -1.798 ----- RESID 17 (V): -0.336 -0.199 -3.680 -3.295 -2.530 ----- RESID 18 (A): -0.253 -0.196 -3.214 -3.033 -2.368 ----- RESID 19 (E): -2.051 -0.193 -3.204 -3.089 -2.499 ----- RESID 20 (K): 1.730 -0.125 -3.076 -3.568 -4.949 ----- RESID 21 (L): 0.512 -0.180 -3.717 -3.523 -3.937 ----- RESID 22 (D): -2.292 -0.368 -3.027 -2.351 -1.504 ----- RESID 23 (E): -0.846 -0.245 -1.825 -2.107 -2.267 ----- RESID 24 (I): 1.721 -0.101 -2.623 -1.482 -2.857 ----- RESID 25 (Y): 4.050 0.069 1.589 -2.782 -3.598 ----- RESID 26 (V): 5.770 -0.396 -1.337 -0.114 -2.923 ----- RESID 27 (A): -1.479 -0.163 -1.978 -1.296 -3.171 ----- RESID 28 (G): -1.687 ----- -3.015 -3.729 ----- ----- RESID 29 (L): -0.600 -0.184 -3.659 -2.490 -2.559 ----- RESID 30 (V): -0.702 -0.396 -3.970 -3.610 -2.055 ----- RESID 31 (A): 5.225 -0.548 -1.845 -3.077 -3.552 ----- RESID 32 (H): 1.424 0.742 -1.494 -0.919 -2.954 ----- RESID 33 (S): -3.247 -0.249 -2.561 -1.307 -2.515 ----- RESID 34 (D): -1.510 0.033 ----- -2.244 -1.741 ----- RESID 35 (L): -0.940 0.011 ----- -4.241 -4.596 ----- RESID 36 (D): 3.845 -0.427 -3.694 -3.369 -3.720 ----- RESID 37 (E): -2.684 -0.253 -2.261 -2.640 -3.440 ----- RESID 38 (R): 0.395 -0.137 -1.769 -2.642 1.178 ----- RESID 39 (A): 1.423 -0.415 -3.382 -1.952 -4.331 ----- RESID 40 (I): -3.427 -0.184 -3.149 -2.380 -2.801 ----- RESID 41 (E): -2.124 -0.060 -1.655 -3.091 -3.057 ----- RESID 42 (A): -0.165 -0.079 ----- -2.632 -2.948 ----- RESID 43 (L): 2.260 -0.043 -2.788 -2.493 -2.240 ----- RESID 44 (K): 0.379 -0.059 -3.416 -2.781 -2.059 ----- RESID 45 (E): -0.433 -0.144 -2.493 -2.604 -3.102 ----- RESID 46 (F): -1.265 -0.094 -1.368 -2.792 -1.405 ----- RESID 47 (N): -2.444 -0.074 -3.699 -3.080 -4.193 ----- RESID 48 (E): 1.392 -0.249 -3.815 -2.287 -1.921 ----- RESID 49 (D): -3.097 -0.258 -1.732 -2.680 -2.601 ----- RESID 50 (G): 1.895 ----- -4.336 -2.487 ----- ----- RESID 51 (A): -0.973 -0.335 -2.592 -2.661 -1.416 ----- RESID 52 (L): -3.317 -0.091 -2.304 -2.198 -2.659 ----- RESID 53 (A): 1.580 0.120 ----- -2.569 -2.834 ----- RESID 54 (V): 1.737 -0.028 ----- -3.722 -2.440 ----- RESID 55 (L): -0.989 -0.070 -2.856 -3.240 -2.052 ----- RESID 56 (Q): 1.409 -0.119 -3.957 -3.513 -2.813 ----- RESID 57 (Q): -1.819 -0.145 -1.155 -2.404 -3.731 ----- RESID 58 (F): -1.579 0.155 -4.797 -2.743 -1.643 ----- RESID 59 (K): 0.134 -0.118 -3.599 -2.951 -2.888 ----- RESID 60 (D): -0.420 -0.005 -1.657 -3.056 -3.248 ----- RESID 61 (S): 2.873 -0.282 -3.358 -0.820 -3.689 ----- RESID 62 (D): -0.109 -0.160 ----- -3.374 -5.044 ----- RESID 63 (L): 0.108 -0.536 ----- -3.069 -3.162 ----- RESID 64 (S): 1.141 -0.234 -2.061 -1.689 -3.077 ----- RESID 65 (H): 1.567 0.053 -3.358 -2.704 -4.786 ----- RESID 66 (V): -0.933 0.011 -4.492 -3.330 -1.898 ----- RESID 67 (Q): 0.367 0.026 ----- -2.983 -2.833 ----- RESID 68 (N): -0.416 -0.014 ----- -3.723 -5.163 ----- RESID 69 (K): 0.894 -0.279 ----- -1.370 -1.998 ----- RESID 70 (S): 1.394 -0.012 ----- -1.509 -2.635 ----- RESID 71 (A): -1.749 -0.154 ----- -2.811 -3.232 ----- RESID 72 (F): 1.148 -0.157 -1.234 -1.942 -1.974 ----- RESID 73 (L): 0.454 0.067 -2.339 -2.513 -3.824 ----- RESID 74 (C): 1.406 0.022 -2.393 -2.670 -2.817 ----- RESID 75 (G): 1.848 ----- -2.228 -2.429 ----- ----- RESID 76 (V): 0.771 -0.125 ----- -2.649 -3.143 ----- RESID 77 (M): 0.088 -0.178 ----- -2.174 -1.230 ----- RESID 78 (K): -0.483 -0.176 ----- -2.134 -2.616 ----- RESID 79 (T): -0.703 -0.225 ----- -3.076 -2.460 ----- RESID 80 (Y): 0.756 -0.206 ----- -2.959 -1.972 ----- RESID 81 (R): 2.001 -0.223 ----- -2.542 -3.029 ----- RESID 82 (Q): -1.705 -0.456 ----- -1.479 -3.013 ----- RESID 83 (R): -0.239 -0.402 ----- -1.748 -3.349 ----- RESID 84 (E): -0.615 -0.097 ----- -3.688 -1.760 ----- DATA CS_STAT_INFO N RMS: 1.941 ppm Count: 82 Average Difference: -0.122 +/- 1.949 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 80 Average Difference: 0.146 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 2.928 ppm Count: 60 Average Difference: 2.699 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 2.717 ppm Count: 83 Average Difference: 2.609 +/- 0.762 ppm DATA CS_STAT_INFO CB RMS: 2.988 ppm Count: 79 Average Difference: 2.817 +/- 1.002 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.046 119.046 114.690 4.356 RESID 2 (S): HA 4.509 4.509 4.894 -0.385 RESID 2 (S): C 172.827 172.827 175.588 -2.761 RESID 2 (S): CA 55.872 55.872 56.460 -0.588 RESID 2 (S): CB 61.645 61.645 65.347 -3.702 RESID 3 (E): N 121.401 121.401 122.434 -1.033 RESID 3 (E): HA 4.172 4.172 3.955 0.217 RESID 3 (E): C 174.375 174.375 177.925 -3.550 RESID 3 (E): CA 55.645 55.645 59.642 -3.997 RESID 3 (E): CB 26.263 26.263 29.347 -3.084 RESID 4 (N): N 117.467 117.467 117.471 -0.004 RESID 4 (N): HA 4.539 4.539 4.323 0.216 RESID 4 (N): C 172.792 172.792 176.672 -3.880 RESID 4 (N): CA 51.568 51.568 55.063 -3.495 RESID 4 (N): CB 36.628 36.628 37.837 -1.209 RESID 5 (F): N 121.588 121.588 121.669 -0.081 RESID 5 (F): HA 3.979 3.979 4.090 -0.111 RESID 5 (F): CA 58.679 58.679 61.685 -3.006 RESID 5 (F): CB 36.226 36.226 38.936 -2.710 RESID 6 (Q): N 117.868 117.868 117.067 0.801 RESID 6 (Q): HA 3.478 3.478 3.730 -0.252 RESID 6 (Q): C 174.670 174.670 178.020 -3.350 RESID 6 (Q): CA 55.301 55.301 58.575 -3.273 RESID 6 (Q): CB 25.257 25.257 27.773 -2.516 RESID 7 (T): N 114.124 114.124 116.442 -2.318 RESID 7 (T): HA 3.862 3.862 3.960 -0.098 RESID 7 (T): C 173.949 173.949 176.240 -2.291 RESID 7 (T): CA 62.909 62.909 65.649 -2.740 RESID 7 (T): CB 65.814 65.814 68.501 -2.687 RESID 8 (L): N 121.809 121.809 122.198 -0.389 RESID 8 (L): HA 3.893 3.893 4.076 -0.183 RESID 8 (L): C 175.915 175.915 178.348 -2.433 RESID 8 (L): CA 54.612 54.612 57.417 -2.805 RESID 8 (L): CB 39.027 39.027 40.510 -1.483 RESID 9 (L): N 119.407 119.407 115.682 3.725 RESID 9 (L): HA 3.999 3.999 4.370 -0.371 RESID 9 (L): C 179.642 179.642 178.267 1.375 RESID 9 (L): CA 54.393 54.393 56.305 -1.912 RESID 9 (L): CB 38.343 38.343 40.393 -2.050 RESID 10 (D): N 122.019 122.019 118.931 3.088 RESID 10 (D): HA 4.229 4.229 4.538 -0.309 RESID 10 (D): C 174.743 174.743 177.609 -2.866 RESID 10 (D): CA 53.829 53.829 55.540 -1.711 RESID 10 (D): CB 36.965 36.965 42.323 -5.358 RESID 11 (A): N 121.088 121.088 121.029 0.059 RESID 11 (A): HA 4.208 4.208 4.211 -0.003 RESID 11 (A): C 174.553 174.553 177.639 -3.086 RESID 11 (A): CA 49.682 49.682 53.391 -3.709 RESID 11 (A): CB 15.391 15.391 18.524 -3.133 RESID 12 (G): N 104.096 104.096 104.658 -0.562 RESID 12 (G): C 172.183 172.183 174.344 -2.161 RESID 12 (G): CA 42.150 42.150 44.648 -2.498 RESID 13 (L): N 120.523 120.523 121.847 -1.324 RESID 13 (L): HA 4.365 4.365 4.857 -0.492 RESID 13 (L): CA 50.153 50.153 51.789 -1.636 RESID 13 (L): CB 38.486 38.486 42.534 -4.048 RESID 14 (P): HA 4.351 4.351 4.620 -0.269 RESID 14 (P): C 174.611 174.611 177.095 -2.484 RESID 14 (P): CA 59.728 59.728 62.122 -2.394 RESID 14 (P): CB 29.803 29.803 32.906 -3.103 RESID 15 (Q): N 124.429 124.429 120.115 4.314 RESID 15 (Q): HA 3.689 3.689 4.049 -0.360 RESID 15 (Q): C 174.848 174.848 177.885 -3.037 RESID 15 (Q): CA 57.850 57.850 60.068 -2.218 RESID 15 (Q): CB 25.333 25.333 28.605 -3.272 RESID 16 (K): N 115.638 115.638 119.392 -3.754 RESID 16 (K): HA 4.022 4.022 4.134 -0.112 RESID 16 (K): C 176.800 176.800 178.691 -1.891 RESID 16 (K): CA 56.624 56.624 59.418 -2.794 RESID 16 (K): CB 29.837 29.837 31.698 -1.861 RESID 17 (V): N 118.513 118.513 118.937 -0.424 RESID 17 (V): HA 3.390 3.390 3.606 -0.216 RESID 17 (V): C 173.946 173.946 177.750 -3.804 RESID 17 (V): CA 62.811 62.811 66.072 -3.261 RESID 17 (V): CB 29.088 29.088 31.505 -2.417 RESID 18 (A): N 121.811 121.811 122.285 -0.474 RESID 18 (A): HA 3.733 3.733 3.976 -0.243 RESID 18 (A): C 176.571 176.571 179.734 -3.163 RESID 18 (A): CA 52.519 52.519 55.424 -2.905 RESID 18 (A): CB 15.616 15.616 18.150 -2.534 RESID 19 (E): N 116.183 116.183 116.057 0.126 RESID 19 (E): HA 3.913 3.913 4.206 -0.293 RESID 19 (E): C 176.184 176.184 178.759 -2.575 RESID 19 (E): CA 56.832 56.832 58.901 -2.070 RESID 19 (E): CB 27.114 27.114 29.702 -2.588 RESID 20 (K): N 120.202 120.202 118.166 2.036 RESID 20 (K): HA 4.063 4.063 4.398 -0.335 RESID 20 (K): C 175.707 175.707 178.406 -2.699 RESID 20 (K): CA 54.340 54.340 57.160 -2.820 RESID 20 (K): CB 27.152 27.152 33.086 -5.934 RESID 21 (L): N 120.188 120.188 121.359 -1.171 RESID 21 (L): HA 3.904 3.904 4.103 -0.199 RESID 21 (L): C 175.138 175.138 178.823 -3.685 RESID 21 (L): CA 54.762 54.762 57.683 -2.921 RESID 21 (L): CB 38.389 38.389 42.220 -3.831 RESID 22 (D): N 118.729 118.729 120.634 -1.905 RESID 22 (D): HA 4.425 4.425 4.852 -0.427 RESID 22 (D): C 175.147 175.147 178.492 -3.345 RESID 22 (D): CA 55.276 55.276 57.344 -2.068 RESID 22 (D): CB 39.303 39.303 40.680 -1.377 RESID 23 (E): N 117.201 117.201 119.553 -2.352 RESID 23 (E): HA 3.889 3.889 4.032 -0.143 RESID 23 (E): C 177.140 177.140 178.752 -1.612 RESID 23 (E): CA 56.749 56.749 59.333 -2.584 RESID 23 (E): CB 27.041 27.041 29.343 -2.303 RESID 24 (I): N 121.465 121.465 117.984 3.481 RESID 24 (I): HA 3.607 3.607 3.535 0.072 RESID 24 (I): C 174.918 174.918 177.065 -2.147 RESID 24 (I): CA 63.184 63.184 64.274 -1.090 RESID 24 (I): CB 34.967 34.967 37.727 -2.760 RESID 25 (Y): N 120.955 120.955 113.646 7.309 RESID 25 (Y): HA 4.812 4.812 5.090 -0.278 RESID 25 (Y): C 179.018 179.018 176.359 2.659 RESID 25 (Y): CA 56.172 56.172 57.429 -1.257 RESID 25 (Y): CB 34.419 34.419 38.046 -3.627 RESID 26 (V): N 123.429 123.429 118.048 5.381 RESID 26 (V): HA 3.591 3.591 4.030 -0.439 RESID 26 (V): C 175.383 175.383 176.762 -1.379 RESID 26 (V): CA 63.501 63.501 62.944 0.557 RESID 26 (V): CB 28.993 28.993 33.001 -4.008 RESID 27 (A): N 120.082 120.082 121.567 -1.485 RESID 27 (A): HA 4.205 4.205 4.283 -0.078 RESID 27 (A): C 175.640 175.640 178.076 -2.436 RESID 27 (A): CA 50.270 50.270 52.336 -2.066 RESID 27 (A): CB 15.992 15.992 18.594 -2.602 RESID 28 (G): N 105.543 105.543 106.386 -0.843 RESID 28 (G): C 172.315 172.315 175.201 -2.886 RESID 28 (G): CA 42.539 42.539 45.926 -3.388 RESID 29 (L): N 119.155 119.155 119.411 -0.256 RESID 29 (L): HA 4.005 4.005 3.997 0.008 RESID 29 (L): C 173.807 173.807 176.188 -2.381 RESID 29 (L): CA 54.080 54.080 56.717 -2.636 RESID 29 (L): CB 39.786 39.786 42.447 -2.661 RESID 30 (V): N 109.334 109.334 108.516 0.818 RESID 30 (V): HA 4.216 4.216 4.602 -0.386 RESID 30 (V): C 170.244 170.244 174.437 -4.193 RESID 30 (V): CA 56.444 56.444 59.305 -2.861 RESID 30 (V): CB 32.365 32.365 34.575 -2.210 RESID 31 (A): N 126.238 126.238 122.338 3.900 RESID 31 (A): HA 4.559 4.559 4.981 -0.422 RESID 31 (A): C 176.016 176.016 178.656 -2.640 RESID 31 (A): CA 47.470 47.470 50.654 -3.184 RESID 31 (A): CB 18.040 18.040 20.759 -2.720 RESID 32 (H): N 120.680 120.680 119.504 1.176 RESID 32 (H): HA 3.990 3.990 3.698 0.292 RESID 32 (H): C 174.379 174.379 175.535 -1.156 RESID 32 (H): CA 56.668 56.668 57.809 -1.141 RESID 32 (H): CB 26.452 26.452 29.080 -2.628 RESID 33 (S): N 109.997 109.997 113.726 -3.729 RESID 33 (S): HA 4.125 4.125 4.334 -0.209 RESID 33 (S): C 172.444 172.444 174.368 -1.924 RESID 33 (S): CA 56.158 56.158 57.388 -1.230 RESID 33 (S): CB 60.045 60.045 63.154 -3.109 RESID 34 (D): N 119.785 119.785 120.998 -1.213 RESID 34 (D): HA 4.520 4.520 4.598 -0.078 RESID 34 (D): CA 53.516 53.516 55.750 -2.234 RESID 34 (D): CB 39.490 39.490 41.701 -2.211 RESID 35 (L): N 118.248 118.248 118.982 -0.734 RESID 35 (L): HA 4.453 4.453 4.295 0.158 RESID 35 (L): CA 50.364 50.364 54.731 -4.367 RESID 35 (L): CB 38.642 38.642 42.850 -4.208 RESID 36 (D): N 122.922 122.922 119.668 3.254 RESID 36 (D): HA 4.425 4.425 4.727 -0.302 RESID 36 (D): C 173.050 173.050 176.987 -3.937 RESID 36 (D): CA 49.746 49.746 52.126 -2.380 RESID 36 (D): CB 39.169 39.169 42.194 -3.025 RESID 37 (E): N 119.277 119.277 119.577 -0.300 RESID 37 (E): HA 3.826 3.826 4.076 -0.250 RESID 37 (E): C 175.878 175.878 178.355 -2.477 RESID 37 (E): CA 56.924 56.924 59.706 -2.782 RESID 37 (E): CB 26.411 26.411 29.719 -3.308 RESID 38 (R): N 117.965 117.965 118.264 -0.299 RESID 38 (R): HA 3.932 3.932 4.144 -0.212 RESID 38 (R): C 176.285 176.285 178.391 -2.106 RESID 38 (R): CA 55.806 55.806 58.714 -2.908 RESID 38 (R): CB 30.966 30.966 30.279 0.687 RESID 39 (A): N 123.247 123.247 122.868 0.379 RESID 39 (A): HA 3.878 3.878 4.286 -0.408 RESID 39 (A): C 175.872 175.872 178.885 -3.013 RESID 39 (A): CA 52.242 52.242 54.727 -2.485 RESID 39 (A): CB 15.191 15.191 19.038 -3.847 RESID 40 (I): N 116.462 116.462 119.532 -3.070 RESID 40 (I): HA 3.444 3.444 3.735 -0.291 RESID 40 (I): C 175.056 175.056 177.848 -2.792 RESID 40 (I): CA 60.848 60.848 63.233 -2.385 RESID 40 (I): CB 33.621 33.621 36.202 -2.581 RESID 41 (E): N 117.817 117.817 120.647 -2.830 RESID 41 (E): HA 3.785 3.785 3.950 -0.165 RESID 41 (E): C 176.503 176.503 178.438 -1.935 RESID 41 (E): CA 56.411 56.411 59.578 -3.167 RESID 41 (E): CB 26.360 26.360 29.672 -3.312 RESID 42 (A): N 120.852 120.852 121.387 -0.535 RESID 42 (A): HA 4.068 4.068 4.080 -0.012 RESID 42 (A): CA 51.977 51.977 54.712 -2.735 RESID 42 (A): CB 15.329 15.329 18.492 -3.163 RESID 43 (L): N 120.443 120.443 120.468 -0.025 RESID 43 (L): HA 4.139 4.139 4.189 -0.050 RESID 43 (L): C 176.351 176.351 179.635 -3.284 RESID 43 (L): CA 54.853 54.853 57.792 -2.939 RESID 43 (L): CB 39.586 39.586 41.919 -2.333 RESID 44 (K): N 116.644 116.644 116.176 0.468 RESID 44 (K): HA 4.025 4.025 4.079 -0.054 RESID 44 (K): C 174.406 174.406 177.931 -3.525 RESID 44 (K): CA 55.431 55.431 58.458 -3.027 RESID 44 (K): CB 29.673 29.673 31.999 -2.326 RESID 45 (E): N 115.882 115.882 116.535 -0.653 RESID 45 (E): HA 4.014 4.014 4.239 -0.225 RESID 45 (E): C 174.383 174.383 177.232 -2.849 RESID 45 (E): CA 54.281 54.281 57.174 -2.893 RESID 45 (E): CB 26.997 26.997 30.278 -3.281 RESID 46 (F): N 118.293 118.293 119.415 -1.122 RESID 46 (F): HA 4.348 4.348 4.515 -0.167 RESID 46 (F): C 173.933 173.933 175.558 -1.625 RESID 46 (F): CA 55.339 55.339 57.994 -2.655 RESID 46 (F): CB 38.417 38.417 39.730 -1.313 RESID 47 (N): N 117.552 117.552 121.432 -3.880 RESID 47 (N): HA 4.607 4.607 4.710 -0.103 RESID 47 (N): C 172.500 172.500 176.186 -3.686 RESID 47 (N): CA 49.660 49.660 52.828 -3.168 RESID 47 (N): CB 35.186 35.186 39.424 -4.238 RESID 48 (E): N 121.194 121.194 118.987 2.207 RESID 48 (E): HA 3.678 3.678 3.892 -0.214 RESID 48 (E): C 174.313 174.313 178.093 -3.780 RESID 48 (E): CA 58.386 58.386 60.124 -1.738 RESID 48 (E): CB 27.594 27.594 29.647 -2.053 RESID 49 (D): N 115.316 115.316 118.302 -2.986 RESID 49 (D): HA 4.223 4.223 4.474 -0.251 RESID 49 (D): C 176.778 176.778 178.446 -1.668 RESID 49 (D): CA 54.688 54.688 56.758 -2.070 RESID 49 (D): CB 37.441 37.441 40.873 -3.432 RESID 50 (G): N 109.745 109.745 107.883 1.862 RESID 50 (G): C 171.469 171.469 175.368 -3.899 RESID 50 (G): CA 44.341 44.341 47.161 -2.820 RESID 51 (A): N 123.698 123.698 124.552 -0.854 RESID 51 (A): HA 3.367 3.367 3.548 -0.181 RESID 51 (A): C 177.022 177.022 179.089 -2.067 RESID 51 (A): CA 52.163 52.163 54.443 -2.280 RESID 51 (A): CB 16.810 16.810 18.701 -1.891 RESID 52 (L): N 115.728 115.728 119.676 -3.948 RESID 52 (L): HA 3.788 3.788 3.901 -0.113 RESID 52 (L): C 176.760 176.760 178.931 -2.171 RESID 52 (L): CA 55.261 55.261 57.166 -1.905 RESID 52 (L): CB 38.006 38.006 40.614 -2.608 RESID 53 (A): N 123.490 123.490 121.344 2.146 RESID 53 (A): HA 4.020 4.020 3.853 0.167 RESID 53 (A): CA 52.438 52.438 55.001 -2.562 RESID 53 (A): CB 15.446 15.446 17.573 -2.127 RESID 54 (V): N 119.648 119.648 117.629 2.019 RESID 54 (V): HA 3.078 3.078 3.532 -0.454 RESID 54 (V): CA 62.949 62.949 66.069 -3.120 RESID 54 (V): CB 28.357 28.357 31.278 -2.921 RESID 55 (L): N 118.185 118.185 119.116 -0.931 RESID 55 (L): HA 3.841 3.841 4.054 -0.213 RESID 55 (L): C 175.988 175.988 178.757 -2.769 RESID 55 (L): CA 54.655 54.655 57.682 -3.027 RESID 55 (L): CB 38.850 38.850 41.313 -2.463 RESID 56 (Q): N 120.271 120.271 119.380 0.891 RESID 56 (Q): HA 3.755 3.755 3.814 -0.059 RESID 56 (Q): C 174.357 174.357 178.288 -3.931 RESID 56 (Q): CA 55.719 55.719 59.646 -3.927 RESID 56 (Q): CB 25.217 25.217 28.462 -3.245 RESID 57 (Q): N 117.610 117.610 118.486 -0.876 RESID 57 (Q): HA 3.995 3.995 4.148 -0.153 RESID 57 (Q): C 177.125 177.125 178.378 -1.253 RESID 57 (Q): CA 56.060 56.060 58.824 -2.764 RESID 57 (Q): CB 25.148 25.148 28.842 -3.694 RESID 58 (F): N 120.365 120.365 121.445 -1.080 RESID 58 (F): HA 4.200 4.200 4.410 -0.210 RESID 58 (F): C 172.960 172.960 177.454 -4.494 RESID 58 (F): CA 58.622 58.622 60.447 -1.825 RESID 58 (F): CB 37.309 37.309 39.111 -1.802 RESID 59 (K): N 117.757 117.757 118.104 -0.347 RESID 59 (K): HA 3.627 3.627 3.721 -0.094 RESID 59 (K): C 174.015 174.015 178.897 -4.882 RESID 59 (K): CA 56.227 56.227 58.587 -2.360 RESID 59 (K): CB 29.478 29.478 32.434 -2.956 RESID 60 (D): N 116.580 116.580 119.715 -3.135 RESID 60 (D): HA 4.630 4.630 4.666 -0.036 RESID 60 (D): C 174.154 174.154 175.310 -1.156 RESID 60 (D): CA 51.754 51.754 54.148 -2.394 RESID 60 (D): CB 38.013 38.013 39.923 -1.910 RESID 61 (S): N 117.142 117.142 113.629 3.513 RESID 61 (S): HA 4.383 4.383 4.643 -0.260 RESID 61 (S): C 169.538 169.538 172.525 -2.987 RESID 61 (S): CA 56.682 56.682 57.330 -0.648 RESID 61 (S): CB 61.698 61.698 66.387 -4.689 RESID 62 (D): N 120.580 120.580 121.232 -0.652 RESID 62 (D): HA 4.550 4.550 4.776 -0.226 RESID 62 (D): CA 50.266 50.266 53.275 -3.009 RESID 62 (D): CB 36.179 36.179 41.221 -5.042 RESID 63 (L): N 126.269 126.269 125.383 0.886 RESID 63 (L): HA 3.811 3.811 4.426 -0.615 RESID 63 (L): CA 51.921 51.921 53.683 -1.762 RESID 63 (L): CB 39.003 39.003 42.066 -3.063 RESID 64 (S): N 116.388 116.388 117.213 -0.825 RESID 64 (S): HA 3.862 3.862 4.040 -0.178 RESID 64 (S): C 172.812 172.812 174.908 -2.096 RESID 64 (S): CA 58.914 58.914 60.597 -1.683 RESID 64 (S): CB 59.851 59.851 63.316 -3.465 RESID 65 (H): N 117.601 117.601 117.691 -0.090 RESID 65 (H): HA 4.713 4.713 4.783 -0.070 RESID 65 (H): C 171.008 171.008 174.388 -3.380 RESID 65 (H): CA 52.236 52.236 55.025 -2.789 RESID 65 (H): CB 25.765 25.765 29.647 -3.882 RESID 66 (V): N 121.466 121.466 121.741 -0.275 RESID 66 (V): HA 3.857 3.857 4.392 -0.535 RESID 66 (V): C 172.336 172.336 175.863 -3.527 RESID 66 (V): CA 59.147 59.147 61.285 -2.138 RESID 66 (V): CB 29.577 29.577 32.962 -3.385 RESID 67 (Q): N 127.282 127.282 128.972 -1.690 RESID 67 (Q): HA 4.149 4.149 4.009 0.140 RESID 67 (Q): CA 55.100 55.100 59.190 -4.090 RESID 67 (Q): CB 26.315 26.315 28.854 -2.539 RESID 68 (N): N 117.044 117.044 118.891 -1.847 RESID 68 (N): HA 4.935 4.935 4.717 0.218 RESID 68 (N): CA 48.730 48.730 53.155 -4.425 RESID 68 (N): CB 35.131 35.131 37.279 -2.148 RESID 69 (K): N 125.145 125.145 123.956 1.189 RESID 69 (K): HA 3.933 3.933 4.097 -0.164 RESID 69 (K): CA 57.605 57.605 58.990 -1.385 RESID 69 (K): CB 30.295 30.295 32.083 -1.788 RESID 70 (S): N 116.020 116.020 115.009 1.011 RESID 70 (S): HA 4.220 4.220 4.120 0.100 RESID 70 (S): CA 59.898 59.898 61.777 -1.879 RESID 70 (S): CB 59.848 59.848 62.399 -2.551 RESID 71 (A): N 123.444 123.444 124.973 -1.529 RESID 71 (A): HA 3.974 3.974 4.236 -0.262 RESID 71 (A): CA 51.870 51.870 54.180 -2.310 RESID 71 (A): CB 15.067 15.067 18.332 -3.265 RESID 72 (F): N 120.178 120.178 120.187 -0.009 RESID 72 (F): HA 4.142 4.142 4.240 -0.098 RESID 72 (F): C 175.653 175.653 176.936 -1.283 RESID 72 (F): CA 58.917 58.917 61.316 -2.399 RESID 72 (F): CB 37.354 37.354 39.870 -2.516 RESID 73 (L): N 121.921 121.921 122.212 -0.291 RESID 73 (L): HA 3.753 3.753 3.662 0.091 RESID 73 (L): C 175.921 175.921 178.316 -2.395 RESID 73 (L): CA 55.684 55.684 58.156 -2.472 RESID 73 (L): CB 37.424 37.424 40.890 -3.466 RESID 74 (C): N 116.964 116.964 115.918 1.046 RESID 74 (C): HA 4.112 4.112 4.119 -0.007 RESID 74 (C): C 174.901 174.901 176.971 -2.070 RESID 74 (C): CA 61.104 61.104 61.936 -0.832 RESID 74 (C): CB 23.632 23.632 26.838 -3.206 RESID 75 (G): N 110.524 110.524 109.264 1.260 RESID 75 (G): C 173.633 173.633 175.572 -1.939 RESID 75 (G): CA 44.385 44.385 46.739 -2.354 RESID 76 (V): N 124.398 124.398 123.117 1.281 RESID 76 (V): HA 3.511 3.511 3.462 0.049 RESID 76 (V): CA 63.391 63.391 66.398 -3.007 RESID 76 (V): CB 28.499 28.499 31.672 -3.173 RESID 77 (M): N 118.057 118.057 116.701 1.356 RESID 77 (M): HA 3.755 3.755 4.269 -0.514 RESID 77 (M): CA 57.770 57.770 59.279 -1.509 RESID 77 (M): CB 31.029 31.029 32.083 -1.054 RESID 78 (K): N 118.765 118.765 120.337 -1.572 RESID 78 (K): HA 3.967 3.967 4.007 -0.040 RESID 78 (K): CA 57.157 57.157 60.152 -2.995 RESID 78 (K): CB 29.592 29.592 32.170 -2.578 RESID 79 (T): N 114.076 114.076 114.885 -0.809 RESID 79 (T): HA 3.893 3.893 4.016 -0.123 RESID 79 (T): CA 62.715 62.715 66.026 -3.312 RESID 79 (T): CB 65.978 65.978 68.448 -2.470 RESID 80 (Y): N 123.194 123.194 121.554 1.640 RESID 80 (Y): HA 4.018 4.018 4.327 -0.309 RESID 80 (Y): CA 58.832 58.832 61.460 -2.628 RESID 80 (Y): CB 36.159 36.159 38.246 -2.087 RESID 81 (R): N 118.541 118.541 117.477 1.064 RESID 81 (R): HA 4.056 4.056 4.362 -0.306 RESID 81 (R): CA 55.189 55.189 56.310 -1.121 RESID 81 (R): CB 27.670 27.670 30.590 -2.920 RESID 82 (Q): N 117.664 117.664 118.984 -1.320 RESID 82 (Q): HA 4.111 4.111 4.580 -0.469 RESID 82 (Q): CA 53.880 53.880 55.482 -1.602 RESID 82 (Q): CB 25.988 25.988 29.799 -3.811 RESID 83 (R): N 119.552 119.552 121.127 -1.575 RESID 83 (R): HA 4.115 4.115 4.550 -0.435 RESID 83 (R): CA 53.889 53.889 55.935 -2.046 RESID 83 (R): CB 27.811 27.811 29.811 -2.000 RESID 84 (E): N 121.362 121.362 120.365 0.997 RESID 84 (E): HA 4.133 4.133 4.691 -0.558 RESID 84 (E): CA 53.838 53.838 55.452 -1.613 RESID 84 (E): CB 27.445 27.445 30.959 -3.514 N HA C CA CB H RESID 3 (E): -1.033 0.217 -3.550 -3.997 -3.084 ----- RESID 4 (N): -0.004 0.216 -3.880 -3.495 -1.209 ----- RESID 5 (F): -0.081 -0.111 ----- -3.006 -2.710 ----- RESID 6 (Q): 0.801 -0.252 -3.350 -3.273 -2.516 ----- RESID 7 (T): -2.318 -0.098 -2.291 -2.740 -2.687 ----- RESID 8 (L): -0.389 -0.183 -2.433 -2.805 -1.483 ----- RESID 9 (L): 3.725 -0.371 1.375 -1.912 -2.050 ----- RESID 10 (D): 3.088 -0.309 -2.866 -1.711 -5.358 ----- RESID 11 (A): 0.059 -0.003 -3.086 -3.709 -3.133 ----- RESID 12 (G): -0.562 ----- -2.161 -2.498 ----- ----- RESID 13 (L): -1.324 -0.492 ----- -1.636 -4.048 ----- RESID 14 (P): ----- -0.269 -2.484 -2.394 -3.103 ----- RESID 15 (Q): 4.314 -0.360 -3.037 -2.218 -3.272 ----- RESID 16 (K): -3.754 -0.112 -1.891 -2.794 -1.861 ----- RESID 17 (V): -0.424 -0.216 -3.804 -3.261 -2.417 ----- RESID 18 (A): -0.474 -0.243 -3.163 -2.905 -2.534 ----- RESID 19 (E): 0.126 -0.293 -2.575 -2.070 -2.588 ----- RESID 20 (K): 2.036 -0.335 -2.699 -2.820 -5.934 ----- RESID 21 (L): -1.171 -0.199 -3.685 -2.921 -3.831 ----- RESID 22 (D): -1.905 -0.427 -3.345 -2.068 -1.377 ----- RESID 23 (E): -2.352 -0.143 -1.612 -2.584 -2.303 ----- RESID 24 (I): 3.481 0.072 -2.147 -1.090 -2.760 ----- RESID 25 (Y): 7.309 -0.278 2.659 -1.257 -3.627 ----- RESID 26 (V): 5.381 -0.439 -1.379 0.557 -4.008 ----- RESID 27 (A): -1.485 -0.078 -2.436 -2.066 -2.602 ----- RESID 28 (G): -0.843 ----- -2.886 -3.388 ----- ----- RESID 29 (L): -0.256 0.008 -2.381 -2.636 -2.661 ----- RESID 30 (V): 0.818 -0.386 -4.193 -2.861 -2.210 ----- RESID 31 (A): 3.900 -0.422 -2.640 -3.184 -2.720 ----- RESID 32 (H): 1.176 0.292 -1.156 -1.141 -2.628 ----- RESID 33 (S): -3.729 -0.209 -1.924 -1.230 -3.109 ----- RESID 34 (D): -1.213 -0.078 ----- -2.234 -2.211 ----- RESID 35 (L): -0.734 0.158 ----- -4.367 -4.208 ----- RESID 36 (D): 3.254 -0.302 -3.937 -2.380 -3.025 ----- RESID 37 (E): -0.300 -0.250 -2.477 -2.782 -3.308 ----- RESID 38 (R): -0.299 -0.212 -2.106 -2.908 0.687 ----- RESID 39 (A): 0.379 -0.408 -3.013 -2.485 -3.847 ----- RESID 40 (I): -3.070 -0.291 -2.792 -2.385 -2.581 ----- RESID 41 (E): -2.830 -0.165 -1.935 -3.167 -3.312 ----- RESID 42 (A): -0.535 -0.012 ----- -2.735 -3.163 ----- RESID 43 (L): -0.025 -0.050 -3.284 -2.939 -2.333 ----- RESID 44 (K): 0.468 -0.054 -3.525 -3.027 -2.326 ----- RESID 45 (E): -0.653 -0.225 -2.849 -2.893 -3.281 ----- RESID 46 (F): -1.122 -0.167 -1.625 -2.655 -1.313 ----- RESID 47 (N): -3.880 -0.103 -3.686 -3.168 -4.238 ----- RESID 48 (E): 2.207 -0.214 -3.780 -1.738 -2.053 ----- RESID 49 (D): -2.986 -0.251 -1.668 -2.070 -3.432 ----- RESID 50 (G): 1.862 ----- -3.899 -2.820 ----- ----- RESID 51 (A): -0.854 -0.181 -2.067 -2.280 -1.891 ----- RESID 52 (L): -3.948 -0.113 -2.171 -1.905 -2.608 ----- RESID 53 (A): 2.146 0.167 ----- -2.562 -2.127 ----- RESID 54 (V): 2.019 -0.454 ----- -3.120 -2.921 ----- RESID 55 (L): -0.931 -0.213 -2.769 -3.027 -2.463 ----- RESID 56 (Q): 0.891 -0.059 -3.931 -3.927 -3.245 ----- RESID 57 (Q): -0.876 -0.153 -1.253 -2.764 -3.694 ----- RESID 58 (F): -1.080 -0.210 -4.494 -1.825 -1.802 ----- RESID 59 (K): -0.347 -0.094 -4.882 -2.360 -2.956 ----- RESID 60 (D): -3.135 -0.036 -1.156 -2.394 -1.910 ----- RESID 61 (S): 3.513 -0.260 -2.987 -0.648 -4.689 ----- RESID 62 (D): -0.652 -0.226 ----- -3.009 -5.042 ----- RESID 63 (L): 0.886 -0.615 ----- -1.762 -3.063 ----- RESID 64 (S): -0.825 -0.178 -2.096 -1.683 -3.465 ----- RESID 65 (H): -0.090 -0.070 -3.380 -2.789 -3.882 ----- RESID 66 (V): -0.275 -0.535 -3.527 -2.138 -3.385 ----- RESID 67 (Q): -1.690 0.140 ----- -4.090 -2.539 ----- RESID 68 (N): -1.847 0.218 ----- -4.425 -2.148 ----- RESID 69 (K): 1.189 -0.164 ----- -1.385 -1.788 ----- RESID 70 (S): 1.011 0.100 ----- -1.879 -2.551 ----- RESID 71 (A): -1.529 -0.262 ----- -2.310 -3.265 ----- RESID 72 (F): -0.009 -0.098 -1.283 -2.399 -2.516 ----- RESID 73 (L): -0.291 0.091 -2.395 -2.472 -3.466 ----- RESID 74 (C): 1.046 -0.007 -2.070 -0.832 -3.206 ----- RESID 75 (G): 1.260 ----- -1.939 -2.354 ----- ----- RESID 76 (V): 1.281 0.049 ----- -3.007 -3.173 ----- RESID 77 (M): 1.356 -0.514 ----- -1.509 -1.054 ----- RESID 78 (K): -1.572 -0.040 ----- -2.995 -2.578 ----- RESID 79 (T): -0.809 -0.123 ----- -3.312 -2.470 ----- RESID 80 (Y): 1.640 -0.309 ----- -2.628 -2.087 ----- RESID 81 (R): 1.064 -0.306 ----- -1.121 -2.920 ----- RESID 82 (Q): -1.320 -0.469 ----- -1.602 -3.811 ----- RESID 83 (R): -1.575 -0.435 ----- -2.046 -2.000 ----- RESID 84 (E): 0.997 -0.558 ----- -1.613 -3.514 ----- DATA CS_STAT_INFO N RMS: 2.139 ppm Count: 82 Average Difference: -0.069 +/- 2.151 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 80 Average Difference: 0.179 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 2.852 ppm Count: 60 Average Difference: 2.579 +/- 1.227 ppm DATA CS_STAT_INFO CA RMS: 2.590 ppm Count: 83 Average Difference: 2.441 +/- 0.869 ppm DATA CS_STAT_INFO CB RMS: 3.022 ppm Count: 79 Average Difference: 2.857 +/- 0.992 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.046 119.046 114.931 4.115 RESID 2 (S): HA 4.509 4.509 4.649 -0.140 RESID 2 (S): C 172.827 172.827 176.561 -3.734 RESID 2 (S): CA 55.872 55.872 57.224 -1.352 RESID 2 (S): CB 61.645 61.645 64.594 -2.949 RESID 3 (E): N 121.401 121.401 121.602 -0.201 RESID 3 (E): HA 4.172 4.172 3.966 0.206 RESID 3 (E): C 174.375 174.375 177.797 -3.422 RESID 3 (E): CA 55.645 55.645 59.361 -3.716 RESID 3 (E): CB 26.263 26.263 29.214 -2.951 RESID 4 (N): N 117.467 117.467 118.083 -0.616 RESID 4 (N): HA 4.539 4.539 4.413 0.126 RESID 4 (N): C 172.792 172.792 177.125 -4.333 RESID 4 (N): CA 51.568 51.568 55.361 -3.793 RESID 4 (N): CB 36.628 36.628 38.100 -1.472 RESID 5 (F): N 121.588 121.588 121.817 -0.229 RESID 5 (F): HA 3.979 3.979 4.117 -0.138 RESID 5 (F): CA 58.679 58.679 61.776 -3.097 RESID 5 (F): CB 36.226 36.226 38.697 -2.471 RESID 6 (Q): N 117.868 117.868 117.145 0.723 RESID 6 (Q): HA 3.478 3.478 3.841 -0.363 RESID 6 (Q): C 174.670 174.670 178.142 -3.472 RESID 6 (Q): CA 55.301 55.301 58.549 -3.248 RESID 6 (Q): CB 25.257 25.257 28.038 -2.781 RESID 7 (T): N 114.124 114.124 117.445 -3.321 RESID 7 (T): HA 3.862 3.862 3.933 -0.071 RESID 7 (T): C 173.949 173.949 176.742 -2.793 RESID 7 (T): CA 62.909 62.909 66.606 -3.697 RESID 7 (T): CB 65.814 65.814 68.412 -2.598 RESID 8 (L): N 121.809 121.809 121.700 0.109 RESID 8 (L): HA 3.893 3.893 3.927 -0.034 RESID 8 (L): C 175.915 175.915 179.093 -3.178 RESID 8 (L): CA 54.612 54.612 57.982 -3.370 RESID 8 (L): CB 39.027 39.027 41.753 -2.726 RESID 9 (L): N 119.407 119.407 118.002 1.405 RESID 9 (L): HA 3.999 3.999 4.092 -0.093 RESID 9 (L): C 179.642 179.642 178.953 0.689 RESID 9 (L): CA 54.393 54.393 57.057 -2.664 RESID 9 (L): CB 38.343 38.343 41.370 -3.027 RESID 10 (D): N 122.019 122.019 118.864 3.155 RESID 10 (D): HA 4.229 4.229 4.480 -0.251 RESID 10 (D): C 174.743 174.743 176.865 -2.122 RESID 10 (D): CA 53.829 53.829 55.959 -2.130 RESID 10 (D): CB 36.965 36.965 41.263 -4.298 RESID 11 (A): N 121.088 121.088 119.909 1.179 RESID 11 (A): HA 4.208 4.208 4.382 -0.174 RESID 11 (A): C 174.553 174.553 177.514 -2.961 RESID 11 (A): CA 49.682 49.682 52.299 -2.617 RESID 11 (A): CB 15.391 15.391 18.700 -3.309 RESID 12 (G): N 104.096 104.096 105.104 -1.008 RESID 12 (G): C 172.183 172.183 174.169 -1.986 RESID 12 (G): CA 42.150 42.150 44.817 -2.667 RESID 13 (L): N 120.523 120.523 121.377 -0.854 RESID 13 (L): HA 4.365 4.365 4.796 -0.431 RESID 13 (L): CA 50.153 50.153 51.816 -1.663 RESID 13 (L): CB 38.486 38.486 42.182 -3.696 RESID 14 (P): HA 4.351 4.351 4.527 -0.176 RESID 14 (P): C 174.611 174.611 177.208 -2.597 RESID 14 (P): CA 59.728 59.728 62.391 -2.663 RESID 14 (P): CB 29.803 29.803 32.702 -2.898 RESID 15 (Q): N 124.429 124.429 119.374 5.055 RESID 15 (Q): HA 3.689 3.689 4.045 -0.356 RESID 15 (Q): C 174.848 174.848 177.867 -3.019 RESID 15 (Q): CA 57.850 57.850 59.760 -1.910 RESID 15 (Q): CB 25.333 25.333 28.671 -3.338 RESID 16 (K): N 115.638 115.638 118.213 -2.575 RESID 16 (K): HA 4.022 4.022 4.198 -0.176 RESID 16 (K): C 176.800 176.800 178.809 -2.009 RESID 16 (K): CA 56.624 56.624 58.873 -2.249 RESID 16 (K): CB 29.837 29.837 31.587 -1.750 RESID 17 (V): N 118.513 118.513 118.035 0.478 RESID 17 (V): HA 3.390 3.390 3.832 -0.442 RESID 17 (V): C 173.946 173.946 177.795 -3.849 RESID 17 (V): CA 62.811 62.811 65.735 -2.924 RESID 17 (V): CB 29.088 29.088 31.702 -2.614 RESID 18 (A): N 121.811 121.811 122.228 -0.417 RESID 18 (A): HA 3.733 3.733 4.035 -0.302 RESID 18 (A): C 176.571 176.571 180.054 -3.483 RESID 18 (A): CA 52.519 52.519 55.417 -2.898 RESID 18 (A): CB 15.616 15.616 17.984 -2.368 RESID 19 (E): N 116.183 116.183 117.899 -1.716 RESID 19 (E): HA 3.913 3.913 4.054 -0.141 RESID 19 (E): C 176.184 176.184 178.876 -2.692 RESID 19 (E): CA 56.832 56.832 59.397 -2.565 RESID 19 (E): CB 27.114 27.114 29.687 -2.573 RESID 20 (K): N 120.202 120.202 117.628 2.574 RESID 20 (K): HA 4.063 4.063 4.327 -0.264 RESID 20 (K): C 175.707 175.707 179.001 -3.294 RESID 20 (K): CA 54.340 54.340 57.609 -3.269 RESID 20 (K): CB 27.152 27.152 32.833 -5.681 RESID 21 (L): N 120.188 120.188 121.283 -1.095 RESID 21 (L): HA 3.904 3.904 4.160 -0.256 RESID 21 (L): C 175.138 175.138 178.599 -3.461 RESID 21 (L): CA 54.762 54.762 57.259 -2.497 RESID 21 (L): CB 38.389 38.389 42.267 -3.878 RESID 22 (D): N 118.729 118.729 120.695 -1.966 RESID 22 (D): HA 4.425 4.425 4.572 -0.147 RESID 22 (D): C 175.147 175.147 178.510 -3.363 RESID 22 (D): CA 55.276 55.276 57.675 -2.399 RESID 22 (D): CB 39.303 39.303 40.828 -1.525 RESID 23 (E): N 117.201 117.201 119.151 -1.950 RESID 23 (E): HA 3.889 3.889 4.069 -0.180 RESID 23 (E): C 177.140 177.140 178.798 -1.658 RESID 23 (E): CA 56.749 56.749 59.091 -2.342 RESID 23 (E): CB 27.041 27.041 29.556 -2.515 RESID 24 (I): N 121.465 121.465 118.855 2.610 RESID 24 (I): HA 3.607 3.607 3.599 0.008 RESID 24 (I): C 174.918 174.918 177.657 -2.739 RESID 24 (I): CA 63.184 63.184 64.312 -1.128 RESID 24 (I): CB 34.967 34.967 37.794 -2.827 RESID 25 (Y): N 120.955 120.955 117.259 3.696 RESID 25 (Y): HA 4.812 4.812 4.752 0.060 RESID 25 (Y): C 179.018 179.018 178.809 0.209 RESID 25 (Y): CA 56.172 56.172 59.976 -3.804 RESID 25 (Y): CB 34.419 34.419 38.268 -3.849 RESID 26 (V): N 123.429 123.429 121.311 2.118 RESID 26 (V): HA 3.591 3.591 3.739 -0.148 RESID 26 (V): C 175.383 175.383 177.359 -1.976 RESID 26 (V): CA 63.501 63.501 65.449 -1.948 RESID 26 (V): CB 28.993 28.993 31.559 -2.566 RESID 27 (A): N 120.082 120.082 120.502 -0.420 RESID 27 (A): HA 4.205 4.205 4.341 -0.136 RESID 27 (A): C 175.640 175.640 177.722 -2.082 RESID 27 (A): CA 50.270 50.270 52.155 -1.885 RESID 27 (A): CB 15.992 15.992 19.018 -3.026 RESID 28 (G): N 105.543 105.543 106.148 -0.605 RESID 28 (G): C 172.315 172.315 175.027 -2.712 RESID 28 (G): CA 42.539 42.539 45.298 -2.759 RESID 29 (L): N 119.155 119.155 120.036 -0.881 RESID 29 (L): HA 4.005 4.005 4.336 -0.331 RESID 29 (L): C 173.807 173.807 175.991 -2.184 RESID 29 (L): CA 54.080 54.080 56.803 -2.723 RESID 29 (L): CB 39.786 39.786 42.510 -2.724 RESID 30 (V): N 109.334 109.334 110.368 -1.034 RESID 30 (V): HA 4.216 4.216 4.541 -0.325 RESID 30 (V): C 170.244 170.244 174.029 -3.785 RESID 30 (V): CA 56.444 56.444 59.267 -2.824 RESID 30 (V): CB 32.365 32.365 34.736 -2.371 RESID 31 (A): N 126.238 126.238 124.675 1.563 RESID 31 (A): HA 4.559 4.559 4.644 -0.085 RESID 31 (A): C 176.016 176.016 178.678 -2.662 RESID 31 (A): CA 47.470 47.470 51.599 -4.128 RESID 31 (A): CB 18.040 18.040 19.942 -1.902 RESID 32 (H): N 120.680 120.680 119.837 0.843 RESID 32 (H): HA 3.990 3.990 4.345 -0.355 RESID 32 (H): C 174.379 174.379 176.449 -2.070 RESID 32 (H): CA 56.668 56.668 58.734 -2.066 RESID 32 (H): CB 26.452 26.452 29.031 -2.579 RESID 33 (S): N 109.997 109.997 115.699 -5.702 RESID 33 (S): HA 4.125 4.125 4.254 -0.129 RESID 33 (S): C 172.444 172.444 174.431 -1.987 RESID 33 (S): CA 56.158 56.158 58.633 -2.475 RESID 33 (S): CB 60.045 60.045 62.187 -2.142 RESID 34 (D): N 119.785 119.785 122.363 -2.578 RESID 34 (D): HA 4.520 4.520 4.567 -0.047 RESID 34 (D): CA 53.516 53.516 56.005 -2.489 RESID 34 (D): CB 39.490 39.490 41.681 -2.191 RESID 35 (L): N 118.248 118.248 121.333 -3.085 RESID 35 (L): HA 4.453 4.453 4.242 0.211 RESID 35 (L): CA 50.364 50.364 55.554 -5.190 RESID 35 (L): CB 38.642 38.642 41.281 -2.639 RESID 36 (D): N 122.922 122.922 122.402 0.520 RESID 36 (D): HA 4.425 4.425 4.637 -0.212 RESID 36 (D): C 173.050 173.050 177.139 -4.089 RESID 36 (D): CA 49.746 49.746 52.504 -2.758 RESID 36 (D): CB 39.169 39.169 42.258 -3.089 RESID 37 (E): N 119.277 119.277 119.668 -0.391 RESID 37 (E): HA 3.826 3.826 4.015 -0.189 RESID 37 (E): C 175.878 175.878 178.209 -2.331 RESID 37 (E): CA 56.924 56.924 59.651 -2.728 RESID 37 (E): CB 26.411 26.411 29.657 -3.246 RESID 38 (R): N 117.965 117.965 117.993 -0.028 RESID 38 (R): HA 3.932 3.932 4.065 -0.133 RESID 38 (R): C 176.285 176.285 178.545 -2.260 RESID 38 (R): CA 55.806 55.806 58.862 -3.056 RESID 38 (R): CB 30.966 30.966 29.832 1.134 RESID 39 (A): N 123.247 123.247 123.264 -0.017 RESID 39 (A): HA 3.878 3.878 4.306 -0.428 RESID 39 (A): C 175.872 175.872 179.682 -3.810 RESID 39 (A): CA 52.242 52.242 54.635 -2.393 RESID 39 (A): CB 15.191 15.191 18.860 -3.669 RESID 40 (I): N 116.462 116.462 119.309 -2.847 RESID 40 (I): HA 3.444 3.444 3.689 -0.245 RESID 40 (I): C 175.056 175.056 178.305 -3.249 RESID 40 (I): CA 60.848 60.848 63.282 -2.433 RESID 40 (I): CB 33.621 33.621 36.390 -2.769 RESID 41 (E): N 117.817 117.817 120.153 -2.336 RESID 41 (E): HA 3.785 3.785 3.985 -0.200 RESID 41 (E): C 176.503 176.503 179.077 -2.574 RESID 41 (E): CA 56.411 56.411 59.247 -2.836 RESID 41 (E): CB 26.360 26.360 29.303 -2.943 RESID 42 (A): N 120.852 120.852 121.998 -1.146 RESID 42 (A): HA 4.068 4.068 4.185 -0.117 RESID 42 (A): CA 51.977 51.977 54.554 -2.577 RESID 42 (A): CB 15.329 15.329 18.553 -3.224 RESID 43 (L): N 120.443 120.443 118.501 1.942 RESID 43 (L): HA 4.139 4.139 4.240 -0.101 RESID 43 (L): C 176.351 176.351 179.456 -3.105 RESID 43 (L): CA 54.853 54.853 57.660 -2.807 RESID 43 (L): CB 39.586 39.586 41.920 -2.334 RESID 44 (K): N 116.644 116.644 117.365 -0.721 RESID 44 (K): HA 4.025 4.025 4.081 -0.056 RESID 44 (K): C 174.406 174.406 177.481 -3.075 RESID 44 (K): CA 55.431 55.431 58.745 -3.314 RESID 44 (K): CB 29.673 29.673 32.313 -2.640 RESID 45 (E): N 115.882 115.882 115.749 0.133 RESID 45 (E): HA 4.014 4.014 4.075 -0.061 RESID 45 (E): C 174.383 174.383 176.811 -2.428 RESID 45 (E): CA 54.281 54.281 56.849 -2.568 RESID 45 (E): CB 26.997 26.997 29.611 -2.614 RESID 46 (F): N 118.293 118.293 119.512 -1.219 RESID 46 (F): HA 4.348 4.348 4.485 -0.137 RESID 46 (F): C 173.933 173.933 175.543 -1.610 RESID 46 (F): CA 55.339 55.339 57.772 -2.433 RESID 46 (F): CB 38.417 38.417 39.516 -1.099 RESID 47 (N): N 117.552 117.552 123.150 -5.598 RESID 47 (N): HA 4.607 4.607 4.619 -0.012 RESID 47 (N): C 172.500 172.500 176.206 -3.706 RESID 47 (N): CA 49.660 49.660 52.959 -3.299 RESID 47 (N): CB 35.186 35.186 39.291 -4.105 RESID 48 (E): N 121.194 121.194 120.072 1.122 RESID 48 (E): HA 3.678 3.678 3.940 -0.262 RESID 48 (E): C 174.313 174.313 178.533 -4.220 RESID 48 (E): CA 58.386 58.386 60.583 -2.197 RESID 48 (E): CB 27.594 27.594 29.590 -1.996 RESID 49 (D): N 115.316 115.316 117.435 -2.119 RESID 49 (D): HA 4.223 4.223 4.570 -0.347 RESID 49 (D): C 176.778 176.778 178.297 -1.519 RESID 49 (D): CA 54.688 54.688 56.963 -2.275 RESID 49 (D): CB 37.441 37.441 40.258 -2.817 RESID 50 (G): N 109.745 109.745 107.762 1.983 RESID 50 (G): C 171.469 171.469 175.747 -4.278 RESID 50 (G): CA 44.341 44.341 46.707 -2.366 RESID 51 (A): N 123.698 123.698 124.808 -1.110 RESID 51 (A): HA 3.367 3.367 3.770 -0.403 RESID 51 (A): C 177.022 177.022 179.404 -2.382 RESID 51 (A): CA 52.163 52.163 54.578 -2.415 RESID 51 (A): CB 16.810 16.810 18.322 -1.512 RESID 52 (L): N 115.728 115.728 119.218 -3.490 RESID 52 (L): HA 3.788 3.788 3.794 -0.006 RESID 52 (L): C 176.760 176.760 178.837 -2.077 RESID 52 (L): CA 55.261 55.261 57.867 -2.606 RESID 52 (L): CB 38.006 38.006 41.639 -3.633 RESID 53 (A): N 123.490 123.490 121.602 1.888 RESID 53 (A): HA 4.020 4.020 3.824 0.196 RESID 53 (A): CA 52.438 52.438 54.980 -2.542 RESID 53 (A): CB 15.446 15.446 17.878 -2.432 RESID 54 (V): N 119.648 119.648 117.311 2.337 RESID 54 (V): HA 3.078 3.078 2.955 0.123 RESID 54 (V): CA 62.949 62.949 66.513 -3.563 RESID 54 (V): CB 28.357 28.357 31.070 -2.713 RESID 55 (L): N 118.185 118.185 118.536 -0.351 RESID 55 (L): HA 3.841 3.841 4.052 -0.211 RESID 55 (L): C 175.988 175.988 178.835 -2.847 RESID 55 (L): CA 54.655 54.655 57.722 -3.067 RESID 55 (L): CB 38.850 38.850 41.266 -2.416 RESID 56 (Q): N 120.271 120.271 119.374 0.897 RESID 56 (Q): HA 3.755 3.755 3.824 -0.069 RESID 56 (Q): C 174.357 174.357 178.191 -3.834 RESID 56 (Q): CA 55.719 55.719 59.621 -3.902 RESID 56 (Q): CB 25.217 25.217 28.427 -3.210 RESID 57 (Q): N 117.610 117.610 118.850 -1.240 RESID 57 (Q): HA 3.995 3.995 4.129 -0.134 RESID 57 (Q): C 177.125 177.125 178.552 -1.427 RESID 57 (Q): CA 56.060 56.060 58.986 -2.926 RESID 57 (Q): CB 25.148 25.148 28.874 -3.726 RESID 58 (F): N 120.365 120.365 121.740 -1.375 RESID 58 (F): HA 4.200 4.200 4.479 -0.279 RESID 58 (F): C 172.960 172.960 178.275 -5.315 RESID 58 (F): CA 58.622 58.622 60.638 -2.016 RESID 58 (F): CB 37.309 37.309 38.886 -1.577 RESID 59 (K): N 117.757 117.757 118.769 -1.012 RESID 59 (K): HA 3.627 3.627 3.721 -0.094 RESID 59 (K): C 174.015 174.015 177.915 -3.900 RESID 59 (K): CA 56.227 56.227 57.558 -1.331 RESID 59 (K): CB 29.478 29.478 31.887 -2.409 RESID 60 (D): N 116.580 116.580 118.781 -2.201 RESID 60 (D): HA 4.630 4.630 4.608 0.022 RESID 60 (D): C 174.154 174.154 176.350 -2.196 RESID 60 (D): CA 51.754 51.754 54.784 -3.030 RESID 60 (D): CB 38.013 38.013 40.910 -2.897 RESID 61 (S): N 117.142 117.142 115.079 2.063 RESID 61 (S): HA 4.383 4.383 4.568 -0.185 RESID 61 (S): C 169.538 169.538 173.560 -4.022 RESID 61 (S): CA 56.682 56.682 58.194 -1.512 RESID 61 (S): CB 61.698 61.698 64.391 -2.693 RESID 62 (D): N 120.580 120.580 121.349 -0.769 RESID 62 (D): HA 4.550 4.550 4.654 -0.104 RESID 62 (D): CA 50.266 50.266 52.975 -2.709 RESID 62 (D): CB 36.179 36.179 40.562 -4.383 RESID 63 (L): N 126.269 126.269 124.435 1.834 RESID 63 (L): HA 3.811 3.811 4.002 -0.191 RESID 63 (L): CA 51.921 51.921 54.487 -2.566 RESID 63 (L): CB 39.003 39.003 41.880 -2.877 RESID 64 (S): N 116.388 116.388 116.656 -0.268 RESID 64 (S): HA 3.862 3.862 4.058 -0.196 RESID 64 (S): C 172.812 172.812 176.202 -3.390 RESID 64 (S): CA 58.914 58.914 60.864 -1.950 RESID 64 (S): CB 59.851 59.851 62.992 -3.141 RESID 65 (H): N 117.601 117.601 119.553 -1.952 RESID 65 (H): HA 4.713 4.713 4.574 0.139 RESID 65 (H): C 171.008 171.008 174.026 -3.018 RESID 65 (H): CA 52.236 52.236 54.779 -2.543 RESID 65 (H): CB 25.765 25.765 29.236 -3.471 RESID 66 (V): N 121.466 121.466 120.711 0.755 RESID 66 (V): HA 3.857 3.857 4.332 -0.475 RESID 66 (V): C 172.336 172.336 175.544 -3.208 RESID 66 (V): CA 59.147 59.147 61.024 -1.877 RESID 66 (V): CB 29.577 29.577 33.589 -4.012 RESID 67 (Q): N 127.282 127.282 125.582 1.700 RESID 67 (Q): HA 4.149 4.149 4.117 0.032 RESID 67 (Q): CA 55.100 55.100 58.701 -3.601 RESID 67 (Q): CB 26.315 26.315 29.267 -2.952 RESID 68 (N): N 117.044 117.044 115.906 1.138 RESID 68 (N): HA 4.935 4.935 4.954 -0.019 RESID 68 (N): CA 48.730 48.730 51.261 -2.531 RESID 68 (N): CB 35.131 35.131 37.652 -2.521 RESID 69 (K): N 125.145 125.145 123.929 1.216 RESID 69 (K): HA 3.933 3.933 4.016 -0.083 RESID 69 (K): CA 57.605 57.605 59.478 -1.873 RESID 69 (K): CB 30.295 30.295 32.259 -1.964 RESID 70 (S): N 116.020 116.020 115.143 0.877 RESID 70 (S): HA 4.220 4.220 4.122 0.098 RESID 70 (S): CA 59.898 59.898 62.055 -2.157 RESID 70 (S): CB 59.848 59.848 62.592 -2.744 RESID 71 (A): N 123.444 123.444 124.943 -1.499 RESID 71 (A): HA 3.974 3.974 4.039 -0.065 RESID 71 (A): CA 51.870 51.870 54.816 -2.946 RESID 71 (A): CB 15.067 15.067 18.273 -3.207 RESID 72 (F): N 120.178 120.178 119.912 0.266 RESID 72 (F): HA 4.142 4.142 4.241 -0.099 RESID 72 (F): C 175.653 175.653 177.056 -1.403 RESID 72 (F): CA 58.917 58.917 61.644 -2.727 RESID 72 (F): CB 37.354 37.354 39.599 -2.245 RESID 73 (L): N 121.921 121.921 121.407 0.514 RESID 73 (L): HA 3.753 3.753 3.590 0.163 RESID 73 (L): C 175.921 175.921 178.443 -2.522 RESID 73 (L): CA 55.684 55.684 58.245 -2.561 RESID 73 (L): CB 37.424 37.424 40.814 -3.390 RESID 74 (C): N 116.964 116.964 117.830 -0.866 RESID 74 (C): HA 4.112 4.112 4.070 0.042 RESID 74 (C): C 174.901 174.901 176.833 -1.932 RESID 74 (C): CA 61.104 61.104 62.762 -1.658 RESID 74 (C): CB 23.632 23.632 26.500 -2.868 RESID 75 (G): N 110.524 110.524 108.373 2.151 RESID 75 (G): C 173.633 173.633 175.755 -2.122 RESID 75 (G): CA 44.385 44.385 47.498 -3.113 RESID 76 (V): N 124.398 124.398 123.578 0.820 RESID 76 (V): HA 3.511 3.511 3.691 -0.180 RESID 76 (V): CA 63.391 63.391 65.853 -2.462 RESID 76 (V): CB 28.499 28.499 31.435 -2.936 RESID 77 (M): N 118.057 118.057 119.000 -0.943 RESID 77 (M): HA 3.755 3.755 3.956 -0.201 RESID 77 (M): CA 57.770 57.770 60.108 -2.338 RESID 77 (M): CB 31.029 31.029 32.069 -1.040 RESID 78 (K): N 118.765 118.765 119.435 -0.670 RESID 78 (K): HA 3.967 3.967 3.986 -0.019 RESID 78 (K): CA 57.157 57.157 60.074 -2.917 RESID 78 (K): CB 29.592 29.592 32.574 -2.982 RESID 79 (T): N 114.076 114.076 115.338 -1.262 RESID 79 (T): HA 3.893 3.893 4.028 -0.135 RESID 79 (T): CA 62.715 62.715 66.279 -3.564 RESID 79 (T): CB 65.978 65.978 68.415 -2.437 RESID 80 (Y): N 123.194 123.194 122.684 0.510 RESID 80 (Y): HA 4.018 4.018 4.230 -0.212 RESID 80 (Y): CA 58.832 58.832 61.614 -2.782 RESID 80 (Y): CB 36.159 36.159 38.214 -2.055 RESID 81 (R): N 118.541 118.541 116.624 1.917 RESID 81 (R): HA 4.056 4.056 4.296 -0.240 RESID 81 (R): CA 55.189 55.189 57.543 -2.354 RESID 81 (R): CB 27.670 27.670 30.600 -2.930 RESID 82 (Q): N 117.664 117.664 119.282 -1.618 RESID 82 (Q): HA 4.111 4.111 4.495 -0.384 RESID 82 (Q): CA 53.880 53.880 55.138 -1.258 RESID 82 (Q): CB 25.988 25.988 29.672 -3.684 RESID 83 (R): N 119.552 119.552 122.016 -2.464 RESID 83 (R): HA 4.115 4.115 4.527 -0.412 RESID 83 (R): CA 53.889 53.889 55.920 -2.031 RESID 83 (R): CB 27.811 27.811 30.320 -2.509 RESID 84 (E): N 121.362 121.362 122.781 -1.419 RESID 84 (E): HA 4.133 4.133 4.549 -0.416 RESID 84 (E): CA 53.838 53.838 55.496 -1.658 RESID 84 (E): CB 27.445 27.445 30.910 -3.465 N HA C CA CB H RESID 3 (E): -0.201 0.206 -3.422 -3.716 -2.951 ----- RESID 4 (N): -0.616 0.126 -4.333 -3.793 -1.472 ----- RESID 5 (F): -0.229 -0.138 ----- -3.097 -2.471 ----- RESID 6 (Q): 0.723 -0.363 -3.472 -3.248 -2.781 ----- RESID 7 (T): -3.321 -0.071 -2.793 -3.697 -2.598 ----- RESID 8 (L): 0.109 -0.034 -3.178 -3.370 -2.726 ----- RESID 9 (L): 1.405 -0.093 0.689 -2.664 -3.027 ----- RESID 10 (D): 3.155 -0.251 -2.122 -2.130 -4.298 ----- RESID 11 (A): 1.179 -0.174 -2.961 -2.617 -3.309 ----- RESID 12 (G): -1.008 ----- -1.986 -2.667 ----- ----- RESID 13 (L): -0.854 -0.431 ----- -1.663 -3.696 ----- RESID 14 (P): ----- -0.176 -2.597 -2.663 -2.898 ----- RESID 15 (Q): 5.055 -0.356 -3.019 -1.910 -3.338 ----- RESID 16 (K): -2.575 -0.176 -2.009 -2.249 -1.750 ----- RESID 17 (V): 0.478 -0.442 -3.849 -2.924 -2.614 ----- RESID 18 (A): -0.417 -0.302 -3.483 -2.898 -2.368 ----- RESID 19 (E): -1.716 -0.141 -2.692 -2.565 -2.573 ----- RESID 20 (K): 2.574 -0.264 -3.294 -3.269 -5.681 ----- RESID 21 (L): -1.095 -0.256 -3.461 -2.497 -3.878 ----- RESID 22 (D): -1.966 -0.147 -3.363 -2.399 -1.525 ----- RESID 23 (E): -1.950 -0.180 -1.658 -2.342 -2.515 ----- RESID 24 (I): 2.610 0.008 -2.739 -1.128 -2.827 ----- RESID 25 (Y): 3.696 0.060 0.209 -3.804 -3.849 ----- RESID 26 (V): 2.118 -0.148 -1.976 -1.948 -2.566 ----- RESID 27 (A): -0.420 -0.136 -2.082 -1.885 -3.026 ----- RESID 28 (G): -0.605 ----- -2.712 -2.759 ----- ----- RESID 29 (L): -0.881 -0.331 -2.184 -2.723 -2.724 ----- RESID 30 (V): -1.034 -0.325 -3.785 -2.824 -2.371 ----- RESID 31 (A): 1.563 -0.085 -2.662 -4.128 -1.902 ----- RESID 32 (H): 0.843 -0.355 -2.070 -2.066 -2.579 ----- RESID 33 (S): -5.702 -0.129 -1.987 -2.475 -2.142 ----- RESID 34 (D): -2.578 -0.047 ----- -2.489 -2.191 ----- RESID 35 (L): -3.085 0.211 ----- -5.190 -2.639 ----- RESID 36 (D): 0.520 -0.212 -4.089 -2.758 -3.089 ----- RESID 37 (E): -0.391 -0.189 -2.331 -2.728 -3.246 ----- RESID 38 (R): -0.028 -0.133 -2.260 -3.056 1.134 ----- RESID 39 (A): -0.017 -0.428 -3.810 -2.393 -3.669 ----- RESID 40 (I): -2.847 -0.245 -3.249 -2.433 -2.769 ----- RESID 41 (E): -2.336 -0.200 -2.574 -2.836 -2.943 ----- RESID 42 (A): -1.146 -0.117 ----- -2.577 -3.224 ----- RESID 43 (L): 1.942 -0.101 -3.105 -2.807 -2.334 ----- RESID 44 (K): -0.721 -0.056 -3.075 -3.314 -2.640 ----- RESID 45 (E): 0.133 -0.061 -2.428 -2.568 -2.614 ----- RESID 46 (F): -1.219 -0.137 -1.610 -2.433 -1.099 ----- RESID 47 (N): -5.598 -0.012 -3.706 -3.299 -4.105 ----- RESID 48 (E): 1.122 -0.262 -4.220 -2.197 -1.996 ----- RESID 49 (D): -2.119 -0.347 -1.519 -2.275 -2.817 ----- RESID 50 (G): 1.983 ----- -4.278 -2.366 ----- ----- RESID 51 (A): -1.110 -0.403 -2.382 -2.415 -1.512 ----- RESID 52 (L): -3.490 -0.006 -2.077 -2.606 -3.633 ----- RESID 53 (A): 1.888 0.196 ----- -2.542 -2.432 ----- RESID 54 (V): 2.337 0.123 ----- -3.563 -2.713 ----- RESID 55 (L): -0.351 -0.211 -2.847 -3.067 -2.416 ----- RESID 56 (Q): 0.897 -0.069 -3.834 -3.902 -3.210 ----- RESID 57 (Q): -1.240 -0.134 -1.427 -2.926 -3.726 ----- RESID 58 (F): -1.375 -0.279 -5.315 -2.016 -1.577 ----- RESID 59 (K): -1.012 -0.094 -3.900 -1.331 -2.409 ----- RESID 60 (D): -2.201 0.022 -2.196 -3.030 -2.897 ----- RESID 61 (S): 2.063 -0.185 -4.022 -1.512 -2.693 ----- RESID 62 (D): -0.769 -0.104 ----- -2.709 -4.383 ----- RESID 63 (L): 1.834 -0.191 ----- -2.566 -2.877 ----- RESID 64 (S): -0.268 -0.196 -3.390 -1.950 -3.141 ----- RESID 65 (H): -1.952 0.139 -3.018 -2.543 -3.471 ----- RESID 66 (V): 0.755 -0.475 -3.208 -1.877 -4.012 ----- RESID 67 (Q): 1.700 0.032 ----- -3.601 -2.952 ----- RESID 68 (N): 1.138 -0.019 ----- -2.531 -2.521 ----- RESID 69 (K): 1.216 -0.083 ----- -1.873 -1.964 ----- RESID 70 (S): 0.877 0.098 ----- -2.157 -2.744 ----- RESID 71 (A): -1.499 -0.065 ----- -2.946 -3.207 ----- RESID 72 (F): 0.266 -0.099 -1.403 -2.727 -2.245 ----- RESID 73 (L): 0.514 0.163 -2.522 -2.561 -3.390 ----- RESID 74 (C): -0.866 0.042 -1.932 -1.658 -2.868 ----- RESID 75 (G): 2.151 ----- -2.122 -3.113 ----- ----- RESID 76 (V): 0.820 -0.180 ----- -2.462 -2.936 ----- RESID 77 (M): -0.943 -0.201 ----- -2.338 -1.040 ----- RESID 78 (K): -0.670 -0.019 ----- -2.917 -2.982 ----- RESID 79 (T): -1.262 -0.135 ----- -3.564 -2.437 ----- RESID 80 (Y): 0.510 -0.212 ----- -2.782 -2.055 ----- RESID 81 (R): 1.917 -0.240 ----- -2.354 -2.930 ----- RESID 82 (Q): -1.618 -0.384 ----- -1.258 -3.684 ----- RESID 83 (R): -2.464 -0.412 ----- -2.031 -2.509 ----- RESID 84 (E): -1.419 -0.416 ----- -1.658 -3.465 ----- DATA CS_STAT_INFO N RMS: 1.958 ppm Count: 82 Average Difference: 0.183 +/- 1.961 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 80 Average Difference: 0.148 +/- 0.163 ppm DATA CS_STAT_INFO C RMS: 2.961 ppm Count: 60 Average Difference: 2.776 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 2.719 ppm Count: 83 Average Difference: 2.630 +/- 0.693 ppm DATA CS_STAT_INFO CB RMS: 2.902 ppm Count: 79 Average Difference: 2.768 +/- 0.878 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.046 119.046 115.406 3.640 RESID 2 (S): HA 4.509 4.509 4.668 -0.159 RESID 2 (S): C 172.827 172.827 175.577 -2.750 RESID 2 (S): CA 55.872 55.872 56.997 -1.125 RESID 2 (S): CB 61.645 61.645 64.036 -2.391 RESID 3 (E): N 121.401 121.401 121.417 -0.016 RESID 3 (E): HA 4.172 4.172 4.214 -0.042 RESID 3 (E): C 174.375 174.375 177.951 -3.576 RESID 3 (E): CA 55.645 55.645 58.960 -3.315 RESID 3 (E): CB 26.263 26.263 29.456 -3.193 RESID 4 (N): N 117.467 117.467 117.991 -0.524 RESID 4 (N): HA 4.539 4.539 4.414 0.125 RESID 4 (N): C 172.792 172.792 176.595 -3.803 RESID 4 (N): CA 51.568 51.568 54.900 -3.332 RESID 4 (N): CB 36.628 36.628 37.463 -0.835 RESID 5 (F): N 121.588 121.588 122.099 -0.511 RESID 5 (F): HA 3.979 3.979 4.058 -0.079 RESID 5 (F): CA 58.679 58.679 61.968 -3.289 RESID 5 (F): CB 36.226 36.226 39.042 -2.817 RESID 6 (Q): N 117.868 117.868 117.597 0.271 RESID 6 (Q): HA 3.478 3.478 4.064 -0.586 RESID 6 (Q): C 174.670 174.670 177.908 -3.238 RESID 6 (Q): CA 55.301 55.301 59.104 -3.803 RESID 6 (Q): CB 25.257 25.257 27.881 -2.624 RESID 7 (T): N 114.124 114.124 116.402 -2.278 RESID 7 (T): HA 3.862 3.862 3.940 -0.078 RESID 7 (T): C 173.949 173.949 175.980 -2.031 RESID 7 (T): CA 62.909 62.909 66.187 -3.278 RESID 7 (T): CB 65.814 65.814 68.103 -2.289 RESID 8 (L): N 121.809 121.809 119.636 2.173 RESID 8 (L): HA 3.893 3.893 4.076 -0.183 RESID 8 (L): C 175.915 175.915 179.039 -3.124 RESID 8 (L): CA 54.612 54.612 57.349 -2.737 RESID 8 (L): CB 39.027 39.027 41.828 -2.801 RESID 9 (L): N 119.407 119.407 119.074 0.333 RESID 9 (L): HA 3.999 3.999 3.897 0.102 RESID 9 (L): C 179.642 179.642 178.724 0.918 RESID 9 (L): CA 54.393 54.393 57.249 -2.856 RESID 9 (L): CB 38.343 38.343 41.693 -3.350 RESID 10 (D): N 122.019 122.019 118.426 3.593 RESID 10 (D): HA 4.229 4.229 4.555 -0.326 RESID 10 (D): C 174.743 174.743 176.769 -2.026 RESID 10 (D): CA 53.829 53.829 55.537 -1.708 RESID 10 (D): CB 36.965 36.965 41.292 -4.327 RESID 11 (A): N 121.088 121.088 121.162 -0.074 RESID 11 (A): HA 4.208 4.208 4.582 -0.374 RESID 11 (A): C 174.553 174.553 177.489 -2.936 RESID 11 (A): CA 49.682 49.682 51.646 -1.964 RESID 11 (A): CB 15.391 15.391 18.543 -3.152 RESID 12 (G): N 104.096 104.096 106.231 -2.135 RESID 12 (G): C 172.183 172.183 173.995 -1.812 RESID 12 (G): CA 42.150 42.150 45.505 -3.355 RESID 13 (L): N 120.523 120.523 119.981 0.542 RESID 13 (L): HA 4.365 4.365 4.785 -0.420 RESID 13 (L): CA 50.153 50.153 51.449 -1.296 RESID 13 (L): CB 38.486 38.486 43.150 -4.663 RESID 14 (P): HA 4.351 4.351 4.593 -0.242 RESID 14 (P): C 174.611 174.611 177.325 -2.714 RESID 14 (P): CA 59.728 59.728 62.222 -2.494 RESID 14 (P): CB 29.803 29.803 32.911 -3.108 RESID 15 (Q): N 124.429 124.429 120.647 3.782 RESID 15 (Q): HA 3.689 3.689 3.806 -0.117 RESID 15 (Q): C 174.848 174.848 177.585 -2.737 RESID 15 (Q): CA 57.850 57.850 59.899 -2.049 RESID 15 (Q): CB 25.333 25.333 28.543 -3.210 RESID 16 (K): N 115.638 115.638 117.652 -2.014 RESID 16 (K): HA 4.022 4.022 4.054 -0.032 RESID 16 (K): C 176.800 176.800 179.113 -2.313 RESID 16 (K): CA 56.624 56.624 59.042 -2.418 RESID 16 (K): CB 29.837 29.837 31.794 -1.957 RESID 17 (V): N 118.513 118.513 119.043 -0.530 RESID 17 (V): HA 3.390 3.390 3.668 -0.278 RESID 17 (V): C 173.946 173.946 177.808 -3.862 RESID 17 (V): CA 62.811 62.811 65.888 -3.077 RESID 17 (V): CB 29.088 29.088 31.692 -2.604 RESID 18 (A): N 121.811 121.811 122.756 -0.945 RESID 18 (A): HA 3.733 3.733 3.818 -0.085 RESID 18 (A): C 176.571 176.571 179.585 -3.014 RESID 18 (A): CA 52.519 52.519 55.498 -2.979 RESID 18 (A): CB 15.616 15.616 17.724 -2.108 RESID 19 (E): N 116.183 116.183 117.908 -1.725 RESID 19 (E): HA 3.913 3.913 4.375 -0.462 RESID 19 (E): C 176.184 176.184 179.380 -3.196 RESID 19 (E): CA 56.832 56.832 59.712 -2.880 RESID 19 (E): CB 27.114 27.114 29.599 -2.485 RESID 20 (K): N 120.202 120.202 117.202 3.000 RESID 20 (K): HA 4.063 4.063 4.336 -0.273 RESID 20 (K): C 175.707 175.707 178.363 -2.656 RESID 20 (K): CA 54.340 54.340 57.292 -2.952 RESID 20 (K): CB 27.152 27.152 32.502 -5.350 RESID 21 (L): N 120.188 120.188 120.542 -0.354 RESID 21 (L): HA 3.904 3.904 4.128 -0.224 RESID 21 (L): C 175.138 175.138 178.382 -3.244 RESID 21 (L): CA 54.762 54.762 56.535 -1.773 RESID 21 (L): CB 38.389 38.389 42.091 -3.702 RESID 22 (D): N 118.729 118.729 120.889 -2.160 RESID 22 (D): HA 4.425 4.425 4.812 -0.387 RESID 22 (D): C 175.147 175.147 178.505 -3.358 RESID 22 (D): CA 55.276 55.276 57.542 -2.266 RESID 22 (D): CB 39.303 39.303 41.116 -1.813 RESID 23 (E): N 117.201 117.201 119.405 -2.204 RESID 23 (E): HA 3.889 3.889 4.099 -0.210 RESID 23 (E): C 177.140 177.140 178.746 -1.606 RESID 23 (E): CA 56.749 56.749 59.204 -2.455 RESID 23 (E): CB 27.041 27.041 29.408 -2.367 RESID 24 (I): N 121.465 121.465 118.157 3.308 RESID 24 (I): HA 3.607 3.607 3.779 -0.172 RESID 24 (I): C 174.918 174.918 177.751 -2.833 RESID 24 (I): CA 63.184 63.184 62.363 0.821 RESID 24 (I): CB 34.967 34.967 36.867 -1.900 RESID 25 (Y): N 120.955 120.955 117.103 3.852 RESID 25 (Y): HA 4.812 4.812 4.948 -0.136 RESID 25 (Y): C 179.018 179.018 178.215 0.803 RESID 25 (Y): CA 56.172 56.172 58.822 -2.650 RESID 25 (Y): CB 34.419 34.419 37.938 -3.519 RESID 26 (V): N 123.429 123.429 117.791 5.638 RESID 26 (V): HA 3.591 3.591 3.927 -0.336 RESID 26 (V): C 175.383 175.383 177.170 -1.787 RESID 26 (V): CA 63.501 63.501 64.659 -1.157 RESID 26 (V): CB 28.993 28.993 31.642 -2.649 RESID 27 (A): N 120.082 120.082 120.142 -0.060 RESID 27 (A): HA 4.205 4.205 4.536 -0.331 RESID 27 (A): C 175.640 175.640 177.465 -1.825 RESID 27 (A): CA 50.270 50.270 50.854 -0.584 RESID 27 (A): CB 15.992 15.992 17.830 -1.838 RESID 28 (G): N 105.543 105.543 108.301 -2.758 RESID 28 (G): C 172.315 172.315 174.867 -2.552 RESID 28 (G): CA 42.539 42.539 46.299 -3.760 RESID 29 (L): N 119.155 119.155 119.025 0.130 RESID 29 (L): HA 4.005 4.005 4.279 -0.274 RESID 29 (L): C 173.807 173.807 176.380 -2.573 RESID 29 (L): CA 54.080 54.080 56.190 -2.110 RESID 29 (L): CB 39.786 39.786 42.637 -2.851 RESID 30 (V): N 109.334 109.334 109.966 -0.632 RESID 30 (V): HA 4.216 4.216 4.594 -0.378 RESID 30 (V): C 170.244 170.244 174.032 -3.788 RESID 30 (V): CA 56.444 56.444 59.601 -3.157 RESID 30 (V): CB 32.365 32.365 34.347 -1.982 RESID 31 (A): N 126.238 126.238 122.221 4.017 RESID 31 (A): HA 4.559 4.559 4.883 -0.324 RESID 31 (A): C 176.016 176.016 178.504 -2.488 RESID 31 (A): CA 47.470 47.470 50.845 -3.375 RESID 31 (A): CB 18.040 18.040 20.603 -2.563 RESID 32 (H): N 120.680 120.680 118.765 1.915 RESID 32 (H): HA 3.990 3.990 3.925 0.065 RESID 32 (H): C 174.379 174.379 176.349 -1.970 RESID 32 (H): CA 56.668 56.668 59.153 -2.485 RESID 32 (H): CB 26.452 26.452 29.045 -2.593 RESID 33 (S): N 109.997 109.997 111.835 -1.838 RESID 33 (S): HA 4.125 4.125 4.008 0.117 RESID 33 (S): C 172.444 172.444 175.304 -2.860 RESID 33 (S): CA 56.158 56.158 59.131 -2.973 RESID 33 (S): CB 60.045 60.045 62.205 -2.160 RESID 34 (D): N 119.785 119.785 120.130 -0.345 RESID 34 (D): HA 4.520 4.520 4.700 -0.180 RESID 34 (D): CA 53.516 53.516 55.987 -2.471 RESID 34 (D): CB 39.490 39.490 41.633 -2.143 RESID 35 (L): N 118.248 118.248 118.240 0.008 RESID 35 (L): HA 4.453 4.453 4.456 -0.003 RESID 35 (L): CA 50.364 50.364 53.989 -3.625 RESID 35 (L): CB 38.642 38.642 42.194 -3.552 RESID 36 (D): N 122.922 122.922 118.107 4.815 RESID 36 (D): HA 4.425 4.425 4.793 -0.368 RESID 36 (D): C 173.050 173.050 176.743 -3.693 RESID 36 (D): CA 49.746 49.746 52.928 -3.182 RESID 36 (D): CB 39.169 39.169 42.659 -3.490 RESID 37 (E): N 119.277 119.277 121.152 -1.875 RESID 37 (E): HA 3.826 3.826 4.035 -0.209 RESID 37 (E): C 175.878 175.878 178.379 -2.501 RESID 37 (E): CA 56.924 56.924 60.159 -3.235 RESID 37 (E): CB 26.411 26.411 29.864 -3.453 RESID 38 (R): N 117.965 117.965 117.126 0.839 RESID 38 (R): HA 3.932 3.932 4.078 -0.146 RESID 38 (R): C 176.285 176.285 178.540 -2.255 RESID 38 (R): CA 55.806 55.806 58.449 -2.643 RESID 38 (R): CB 30.966 30.966 29.858 1.107 RESID 39 (A): N 123.247 123.247 123.849 -0.602 RESID 39 (A): HA 3.878 3.878 4.082 -0.204 RESID 39 (A): C 175.872 175.872 179.047 -3.175 RESID 39 (A): CA 52.242 52.242 55.031 -2.789 RESID 39 (A): CB 15.191 15.191 18.623 -3.432 RESID 40 (I): N 116.462 116.462 119.086 -2.624 RESID 40 (I): HA 3.444 3.444 3.674 -0.230 RESID 40 (I): C 175.056 175.056 178.372 -3.316 RESID 40 (I): CA 60.848 60.848 63.786 -2.938 RESID 40 (I): CB 33.621 33.621 36.355 -2.735 RESID 41 (E): N 117.817 117.817 119.618 -1.801 RESID 41 (E): HA 3.785 3.785 3.876 -0.091 RESID 41 (E): C 176.503 176.503 178.343 -1.840 RESID 41 (E): CA 56.411 56.411 59.272 -2.861 RESID 41 (E): CB 26.360 26.360 29.292 -2.932 RESID 42 (A): N 120.852 120.852 122.117 -1.265 RESID 42 (A): HA 4.068 4.068 4.193 -0.125 RESID 42 (A): CA 51.977 51.977 54.555 -2.578 RESID 42 (A): CB 15.329 15.329 18.563 -3.234 RESID 43 (L): N 120.443 120.443 117.254 3.189 RESID 43 (L): HA 4.139 4.139 4.182 -0.043 RESID 43 (L): C 176.351 176.351 179.605 -3.254 RESID 43 (L): CA 54.853 54.853 57.640 -2.787 RESID 43 (L): CB 39.586 39.586 41.942 -2.356 RESID 44 (K): N 116.644 116.644 117.861 -1.217 RESID 44 (K): HA 4.025 4.025 4.043 -0.018 RESID 44 (K): C 174.406 174.406 177.904 -3.498 RESID 44 (K): CA 55.431 55.431 58.537 -3.106 RESID 44 (K): CB 29.673 29.673 32.224 -2.551 RESID 45 (E): N 115.882 115.882 115.573 0.309 RESID 45 (E): HA 4.014 4.014 4.128 -0.114 RESID 45 (E): C 174.383 174.383 176.636 -2.253 RESID 45 (E): CA 54.281 54.281 56.585 -2.304 RESID 45 (E): CB 26.997 26.997 29.214 -2.217 RESID 46 (F): N 118.293 118.293 120.102 -1.809 RESID 46 (F): HA 4.348 4.348 4.348 -0.000 RESID 46 (F): C 173.933 173.933 175.521 -1.588 RESID 46 (F): CA 55.339 55.339 57.901 -2.562 RESID 46 (F): CB 38.417 38.417 39.755 -1.338 RESID 47 (N): N 117.552 117.552 120.671 -3.119 RESID 47 (N): HA 4.607 4.607 4.704 -0.097 RESID 47 (N): C 172.500 172.500 176.124 -3.624 RESID 47 (N): CA 49.660 49.660 52.677 -3.017 RESID 47 (N): CB 35.186 35.186 38.977 -3.791 RESID 48 (E): N 121.194 121.194 119.793 1.401 RESID 48 (E): HA 3.678 3.678 3.897 -0.219 RESID 48 (E): C 174.313 174.313 178.194 -3.881 RESID 48 (E): CA 58.386 58.386 60.593 -2.207 RESID 48 (E): CB 27.594 27.594 29.566 -1.972 RESID 49 (D): N 115.316 115.316 115.905 -0.589 RESID 49 (D): HA 4.223 4.223 4.508 -0.285 RESID 49 (D): C 176.778 176.778 178.219 -1.441 RESID 49 (D): CA 54.688 54.688 56.534 -1.846 RESID 49 (D): CB 37.441 37.441 40.391 -2.950 RESID 50 (G): N 109.745 109.745 108.001 1.744 RESID 50 (G): C 171.469 171.469 175.168 -3.699 RESID 50 (G): CA 44.341 44.341 46.769 -2.428 RESID 51 (A): N 123.698 123.698 124.911 -1.213 RESID 51 (A): HA 3.367 3.367 3.501 -0.134 RESID 51 (A): C 177.022 177.022 178.989 -1.967 RESID 51 (A): CA 52.163 52.163 54.695 -2.532 RESID 51 (A): CB 16.810 16.810 18.576 -1.766 RESID 52 (L): N 115.728 115.728 118.820 -3.092 RESID 52 (L): HA 3.788 3.788 3.886 -0.098 RESID 52 (L): C 176.760 176.760 178.986 -2.226 RESID 52 (L): CA 55.261 55.261 57.207 -1.946 RESID 52 (L): CB 38.006 38.006 40.526 -2.520 RESID 53 (A): N 123.490 123.490 122.340 1.150 RESID 53 (A): HA 4.020 4.020 3.843 0.177 RESID 53 (A): CA 52.438 52.438 54.867 -2.429 RESID 53 (A): CB 15.446 15.446 17.968 -2.522 RESID 54 (V): N 119.648 119.648 118.010 1.638 RESID 54 (V): HA 3.078 3.078 3.191 -0.113 RESID 54 (V): CA 62.949 62.949 66.065 -3.116 RESID 54 (V): CB 28.357 28.357 30.616 -2.259 RESID 55 (L): N 118.185 118.185 118.556 -0.371 RESID 55 (L): HA 3.841 3.841 3.866 -0.025 RESID 55 (L): C 175.988 175.988 179.000 -3.012 RESID 55 (L): CA 54.655 54.655 57.564 -2.909 RESID 55 (L): CB 38.850 38.850 41.324 -2.474 RESID 56 (Q): N 120.271 120.271 119.811 0.460 RESID 56 (Q): HA 3.755 3.755 3.849 -0.094 RESID 56 (Q): C 174.357 174.357 178.196 -3.839 RESID 56 (Q): CA 55.719 55.719 59.426 -3.707 RESID 56 (Q): CB 25.217 25.217 28.619 -3.402 RESID 57 (Q): N 117.610 117.610 117.155 0.455 RESID 57 (Q): HA 3.995 3.995 4.219 -0.224 RESID 57 (Q): C 177.125 177.125 177.444 -0.319 RESID 57 (Q): CA 56.060 56.060 57.757 -1.697 RESID 57 (Q): CB 25.148 25.148 28.927 -3.779 RESID 58 (F): N 120.365 120.365 118.844 1.521 RESID 58 (F): HA 4.200 4.200 4.571 -0.371 RESID 58 (F): C 172.960 172.960 176.782 -3.822 RESID 58 (F): CA 58.622 58.622 59.797 -1.175 RESID 58 (F): CB 37.309 37.309 39.732 -2.423 RESID 59 (K): N 117.757 117.757 118.936 -1.179 RESID 59 (K): HA 3.627 3.627 3.958 -0.331 RESID 59 (K): C 174.015 174.015 178.280 -4.265 RESID 59 (K): CA 56.227 56.227 58.891 -2.664 RESID 59 (K): CB 29.478 29.478 32.429 -2.951 RESID 60 (D): N 116.580 116.580 120.623 -4.043 RESID 60 (D): HA 4.630 4.630 4.675 -0.045 RESID 60 (D): C 174.154 174.154 175.279 -1.125 RESID 60 (D): CA 51.754 51.754 54.740 -2.986 RESID 60 (D): CB 38.013 38.013 38.958 -0.945 RESID 61 (S): N 117.142 117.142 114.336 2.806 RESID 61 (S): HA 4.383 4.383 4.592 -0.209 RESID 61 (S): C 169.538 169.538 172.591 -3.053 RESID 61 (S): CA 56.682 56.682 57.268 -0.586 RESID 61 (S): CB 61.698 61.698 66.299 -4.601 RESID 62 (D): N 120.580 120.580 121.694 -1.114 RESID 62 (D): HA 4.550 4.550 4.641 -0.091 RESID 62 (D): CA 50.266 50.266 53.577 -3.311 RESID 62 (D): CB 36.179 36.179 40.910 -4.731 RESID 63 (L): N 126.269 126.269 124.948 1.321 RESID 63 (L): HA 3.811 3.811 4.287 -0.476 RESID 63 (L): CA 51.921 51.921 53.981 -2.060 RESID 63 (L): CB 39.003 39.003 42.111 -3.108 RESID 64 (S): N 116.388 116.388 118.170 -1.782 RESID 64 (S): HA 3.862 3.862 4.142 -0.280 RESID 64 (S): C 172.812 172.812 175.499 -2.687 RESID 64 (S): CA 58.914 58.914 61.212 -2.298 RESID 64 (S): CB 59.851 59.851 63.389 -3.538 RESID 65 (H): N 117.601 117.601 119.128 -1.527 RESID 65 (H): HA 4.713 4.713 4.497 0.216 RESID 65 (H): C 171.008 171.008 174.892 -3.884 RESID 65 (H): CA 52.236 52.236 57.215 -4.979 RESID 65 (H): CB 25.765 25.765 30.083 -4.318 RESID 66 (V): N 121.466 121.466 118.794 2.672 RESID 66 (V): HA 3.857 3.857 4.017 -0.160 RESID 66 (V): C 172.336 172.336 176.275 -3.939 RESID 66 (V): CA 59.147 59.147 62.442 -3.295 RESID 66 (V): CB 29.577 29.577 32.174 -2.597 RESID 67 (Q): N 127.282 127.282 124.307 2.975 RESID 67 (Q): HA 4.149 4.149 4.198 -0.049 RESID 67 (Q): CA 55.100 55.100 57.173 -2.073 RESID 67 (Q): CB 26.315 26.315 29.041 -2.726 RESID 68 (N): N 117.044 117.044 118.182 -1.138 RESID 68 (N): HA 4.935 4.935 4.841 0.094 RESID 68 (N): CA 48.730 48.730 51.663 -2.933 RESID 68 (N): CB 35.131 35.131 38.194 -3.063 RESID 69 (K): N 125.145 125.145 123.902 1.243 RESID 69 (K): HA 3.933 3.933 4.169 -0.236 RESID 69 (K): CA 57.605 57.605 58.836 -1.231 RESID 69 (K): CB 30.295 30.295 31.945 -1.651 RESID 70 (S): N 116.020 116.020 115.636 0.384 RESID 70 (S): HA 4.220 4.220 4.174 0.046 RESID 70 (S): CA 59.898 59.898 61.618 -1.720 RESID 70 (S): CB 59.848 59.848 62.748 -2.900 RESID 71 (A): N 123.444 123.444 121.969 1.475 RESID 71 (A): HA 3.974 3.974 4.266 -0.292 RESID 71 (A): CA 51.870 51.870 53.973 -2.103 RESID 71 (A): CB 15.067 15.067 18.305 -3.238 RESID 72 (F): N 120.178 120.178 119.267 0.911 RESID 72 (F): HA 4.142 4.142 4.524 -0.382 RESID 72 (F): C 175.653 175.653 176.630 -0.977 RESID 72 (F): CA 58.917 58.917 60.664 -1.747 RESID 72 (F): CB 37.354 37.354 40.981 -3.627 RESID 73 (L): N 121.921 121.921 122.338 -0.417 RESID 73 (L): HA 3.753 3.753 4.207 -0.454 RESID 73 (L): C 175.921 175.921 178.533 -2.612 RESID 73 (L): CA 55.684 55.684 58.768 -3.084 RESID 73 (L): CB 37.424 37.424 41.468 -4.044 RESID 74 (C): N 116.964 116.964 117.384 -0.420 RESID 74 (C): HA 4.112 4.112 4.128 -0.016 RESID 74 (C): C 174.901 174.901 176.929 -2.028 RESID 74 (C): CA 61.104 61.104 62.956 -1.852 RESID 74 (C): CB 23.632 23.632 26.693 -3.061 RESID 75 (G): N 110.524 110.524 107.265 3.259 RESID 75 (G): C 173.633 173.633 175.532 -1.899 RESID 75 (G): CA 44.385 44.385 47.321 -2.936 RESID 76 (V): N 124.398 124.398 123.619 0.779 RESID 76 (V): HA 3.511 3.511 3.693 -0.182 RESID 76 (V): CA 63.391 63.391 66.031 -2.640 RESID 76 (V): CB 28.499 28.499 31.773 -3.274 RESID 77 (M): N 118.057 118.057 118.276 -0.219 RESID 77 (M): HA 3.755 3.755 4.166 -0.411 RESID 77 (M): CA 57.770 57.770 59.678 -1.908 RESID 77 (M): CB 31.029 31.029 31.779 -0.750 RESID 78 (K): N 118.765 118.765 119.679 -0.914 RESID 78 (K): HA 3.967 3.967 3.999 -0.032 RESID 78 (K): CA 57.157 57.157 60.146 -2.989 RESID 78 (K): CB 29.592 29.592 32.231 -2.639 RESID 79 (T): N 114.076 114.076 114.146 -0.070 RESID 79 (T): HA 3.893 3.893 4.064 -0.171 RESID 79 (T): CA 62.715 62.715 65.935 -3.220 RESID 79 (T): CB 65.978 65.978 68.712 -2.734 RESID 80 (Y): N 123.194 123.194 121.864 1.330 RESID 80 (Y): HA 4.018 4.018 4.263 -0.245 RESID 80 (Y): CA 58.832 58.832 61.687 -2.855 RESID 80 (Y): CB 36.159 36.159 38.292 -2.133 RESID 81 (R): N 118.541 118.541 118.233 0.308 RESID 81 (R): HA 4.056 4.056 4.370 -0.314 RESID 81 (R): CA 55.189 55.189 57.344 -2.155 RESID 81 (R): CB 27.670 27.670 30.638 -2.968 RESID 82 (Q): N 117.664 117.664 117.933 -0.269 RESID 82 (Q): HA 4.111 4.111 4.681 -0.570 RESID 82 (Q): CA 53.880 53.880 55.356 -1.476 RESID 82 (Q): CB 25.988 25.988 29.759 -3.771 RESID 83 (R): N 119.552 119.552 118.756 0.796 RESID 83 (R): HA 4.115 4.115 4.468 -0.353 RESID 83 (R): CA 53.889 53.889 56.086 -2.197 RESID 83 (R): CB 27.811 27.811 30.599 -2.788 RESID 84 (E): N 121.362 121.362 121.089 0.273 RESID 84 (E): HA 4.133 4.133 4.210 -0.077 RESID 84 (E): CA 53.838 53.838 57.415 -3.577 RESID 84 (E): CB 27.445 27.445 29.426 -1.981 N HA C CA CB H RESID 3 (E): -0.016 -0.042 -3.576 -3.315 -3.193 ----- RESID 4 (N): -0.524 0.125 -3.803 -3.332 -0.835 ----- RESID 5 (F): -0.511 -0.079 ----- -3.289 -2.817 ----- RESID 6 (Q): 0.271 -0.586 -3.238 -3.803 -2.624 ----- RESID 7 (T): -2.278 -0.078 -2.031 -3.278 -2.289 ----- RESID 8 (L): 2.173 -0.183 -3.124 -2.737 -2.801 ----- RESID 9 (L): 0.333 0.102 0.918 -2.856 -3.350 ----- RESID 10 (D): 3.593 -0.326 -2.026 -1.708 -4.327 ----- RESID 11 (A): -0.074 -0.374 -2.936 -1.964 -3.152 ----- RESID 12 (G): -2.135 ----- -1.812 -3.355 ----- ----- RESID 13 (L): 0.542 -0.420 ----- -1.296 -4.663 ----- RESID 14 (P): ----- -0.242 -2.714 -2.494 -3.108 ----- RESID 15 (Q): 3.782 -0.117 -2.737 -2.049 -3.210 ----- RESID 16 (K): -2.014 -0.032 -2.313 -2.418 -1.957 ----- RESID 17 (V): -0.530 -0.278 -3.862 -3.077 -2.604 ----- RESID 18 (A): -0.945 -0.085 -3.014 -2.979 -2.108 ----- RESID 19 (E): -1.725 -0.462 -3.196 -2.880 -2.485 ----- RESID 20 (K): 3.000 -0.273 -2.656 -2.952 -5.350 ----- RESID 21 (L): -0.354 -0.224 -3.244 -1.773 -3.702 ----- RESID 22 (D): -2.160 -0.387 -3.358 -2.266 -1.813 ----- RESID 23 (E): -2.204 -0.210 -1.606 -2.455 -2.367 ----- RESID 24 (I): 3.308 -0.172 -2.833 0.821 -1.900 ----- RESID 25 (Y): 3.852 -0.136 0.803 -2.650 -3.519 ----- RESID 26 (V): 5.638 -0.336 -1.787 -1.157 -2.649 ----- RESID 27 (A): -0.060 -0.331 -1.825 -0.584 -1.838 ----- RESID 28 (G): -2.758 ----- -2.552 -3.760 ----- ----- RESID 29 (L): 0.130 -0.274 -2.573 -2.110 -2.851 ----- RESID 30 (V): -0.632 -0.378 -3.788 -3.157 -1.982 ----- RESID 31 (A): 4.017 -0.324 -2.488 -3.375 -2.563 ----- RESID 32 (H): 1.915 0.065 -1.970 -2.485 -2.593 ----- RESID 33 (S): -1.838 0.117 -2.860 -2.973 -2.160 ----- RESID 34 (D): -0.345 -0.180 ----- -2.471 -2.143 ----- RESID 35 (L): 0.008 -0.003 ----- -3.625 -3.552 ----- RESID 36 (D): 4.815 -0.368 -3.693 -3.182 -3.490 ----- RESID 37 (E): -1.875 -0.209 -2.501 -3.235 -3.453 ----- RESID 38 (R): 0.839 -0.146 -2.255 -2.643 1.107 ----- RESID 39 (A): -0.602 -0.204 -3.175 -2.789 -3.432 ----- RESID 40 (I): -2.624 -0.230 -3.316 -2.938 -2.735 ----- RESID 41 (E): -1.801 -0.091 -1.840 -2.861 -2.932 ----- RESID 42 (A): -1.265 -0.125 ----- -2.578 -3.234 ----- RESID 43 (L): 3.189 -0.043 -3.254 -2.787 -2.356 ----- RESID 44 (K): -1.217 -0.018 -3.498 -3.106 -2.551 ----- RESID 45 (E): 0.309 -0.114 -2.253 -2.304 -2.217 ----- RESID 46 (F): -1.809 -0.000 -1.588 -2.562 -1.338 ----- RESID 47 (N): -3.119 -0.097 -3.624 -3.017 -3.791 ----- RESID 48 (E): 1.401 -0.219 -3.881 -2.207 -1.972 ----- RESID 49 (D): -0.589 -0.285 -1.441 -1.846 -2.950 ----- RESID 50 (G): 1.744 ----- -3.699 -2.428 ----- ----- RESID 51 (A): -1.213 -0.134 -1.967 -2.532 -1.766 ----- RESID 52 (L): -3.092 -0.098 -2.226 -1.946 -2.520 ----- RESID 53 (A): 1.150 0.177 ----- -2.429 -2.522 ----- RESID 54 (V): 1.638 -0.113 ----- -3.116 -2.259 ----- RESID 55 (L): -0.371 -0.025 -3.012 -2.909 -2.474 ----- RESID 56 (Q): 0.460 -0.094 -3.839 -3.707 -3.402 ----- RESID 57 (Q): 0.455 -0.224 -0.319 -1.697 -3.779 ----- RESID 58 (F): 1.521 -0.371 -3.822 -1.175 -2.423 ----- RESID 59 (K): -1.179 -0.331 -4.265 -2.664 -2.951 ----- RESID 60 (D): -4.043 -0.045 -1.125 -2.986 -0.945 ----- RESID 61 (S): 2.806 -0.209 -3.053 -0.586 -4.601 ----- RESID 62 (D): -1.114 -0.091 ----- -3.311 -4.731 ----- RESID 63 (L): 1.321 -0.476 ----- -2.060 -3.108 ----- RESID 64 (S): -1.782 -0.280 -2.687 -2.298 -3.538 ----- RESID 65 (H): -1.527 0.216 -3.884 -4.979 -4.318 ----- RESID 66 (V): 2.672 -0.160 -3.939 -3.295 -2.597 ----- RESID 67 (Q): 2.975 -0.049 ----- -2.073 -2.726 ----- RESID 68 (N): -1.138 0.094 ----- -2.933 -3.063 ----- RESID 69 (K): 1.243 -0.236 ----- -1.231 -1.651 ----- RESID 70 (S): 0.384 0.046 ----- -1.720 -2.900 ----- RESID 71 (A): 1.475 -0.292 ----- -2.103 -3.238 ----- RESID 72 (F): 0.911 -0.382 -0.977 -1.747 -3.627 ----- RESID 73 (L): -0.417 -0.454 -2.612 -3.084 -4.044 ----- RESID 74 (C): -0.420 -0.016 -2.028 -1.852 -3.061 ----- RESID 75 (G): 3.259 ----- -1.899 -2.936 ----- ----- RESID 76 (V): 0.779 -0.182 ----- -2.640 -3.274 ----- RESID 77 (M): -0.219 -0.411 ----- -1.908 -0.750 ----- RESID 78 (K): -0.914 -0.032 ----- -2.989 -2.639 ----- RESID 79 (T): -0.070 -0.171 ----- -3.220 -2.734 ----- RESID 80 (Y): 1.330 -0.245 ----- -2.855 -2.133 ----- RESID 81 (R): 0.308 -0.314 ----- -2.155 -2.968 ----- RESID 82 (Q): -0.269 -0.570 ----- -1.476 -3.771 ----- RESID 83 (R): 0.796 -0.353 ----- -2.197 -2.788 ----- RESID 84 (E): 0.273 -0.077 ----- -3.577 -1.981 ----- DATA CS_STAT_INFO N RMS: 2.007 ppm Count: 82 Average Difference: -0.250 +/- 2.004 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 80 Average Difference: 0.180 +/- 0.169 ppm DATA CS_STAT_INFO C RMS: 2.817 ppm Count: 60 Average Difference: 2.610 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 2.665 ppm Count: 83 Average Difference: 2.528 +/- 0.848 ppm DATA CS_STAT_INFO CB RMS: 2.941 ppm Count: 79 Average Difference: 2.779 +/- 0.970 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.046 119.046 115.085 3.961 RESID 2 (S): HA 4.509 4.509 4.748 -0.239 RESID 2 (S): C 172.827 172.827 175.719 -2.892 RESID 2 (S): CA 55.872 55.872 56.393 -0.521 RESID 2 (S): CB 61.645 61.645 64.701 -3.056 RESID 3 (E): N 121.401 121.401 121.350 0.051 RESID 3 (E): HA 4.172 4.172 3.951 0.221 RESID 3 (E): C 174.375 174.375 178.308 -3.933 RESID 3 (E): CA 55.645 55.645 59.630 -3.985 RESID 3 (E): CB 26.263 26.263 29.191 -2.928 RESID 4 (N): N 117.467 117.467 118.335 -0.868 RESID 4 (N): HA 4.539 4.539 4.363 0.176 RESID 4 (N): C 172.792 172.792 177.063 -4.271 RESID 4 (N): CA 51.568 51.568 55.591 -4.023 RESID 4 (N): CB 36.628 36.628 38.046 -1.418 RESID 5 (F): N 121.588 121.588 121.760 -0.172 RESID 5 (F): HA 3.979 3.979 4.095 -0.116 RESID 5 (F): CA 58.679 58.679 62.240 -3.561 RESID 5 (F): CB 36.226 36.226 38.763 -2.537 RESID 6 (Q): N 117.868 117.868 116.389 1.479 RESID 6 (Q): HA 3.478 3.478 3.861 -0.383 RESID 6 (Q): C 174.670 174.670 178.123 -3.453 RESID 6 (Q): CA 55.301 55.301 58.861 -3.561 RESID 6 (Q): CB 25.257 25.257 27.777 -2.520 RESID 7 (T): N 114.124 114.124 116.728 -2.604 RESID 7 (T): HA 3.862 3.862 3.993 -0.131 RESID 7 (T): C 173.949 173.949 176.289 -2.340 RESID 7 (T): CA 62.909 62.909 66.020 -3.111 RESID 7 (T): CB 65.814 65.814 68.484 -2.670 RESID 8 (L): N 121.809 121.809 122.141 -0.332 RESID 8 (L): HA 3.893 3.893 4.042 -0.149 RESID 8 (L): C 175.915 175.915 178.355 -2.440 RESID 8 (L): CA 54.612 54.612 57.485 -2.873 RESID 8 (L): CB 39.027 39.027 40.511 -1.484 RESID 9 (L): N 119.407 119.407 115.499 3.908 RESID 9 (L): HA 3.999 3.999 4.246 -0.247 RESID 9 (L): C 179.642 179.642 178.023 1.619 RESID 9 (L): CA 54.393 54.393 56.481 -2.088 RESID 9 (L): CB 38.343 38.343 40.775 -2.432 RESID 10 (D): N 122.019 122.019 117.723 4.296 RESID 10 (D): HA 4.229 4.229 4.631 -0.402 RESID 10 (D): C 174.743 174.743 177.491 -2.748 RESID 10 (D): CA 53.829 53.829 54.739 -0.910 RESID 10 (D): CB 36.965 36.965 42.213 -5.248 RESID 11 (A): N 121.088 121.088 122.363 -1.275 RESID 11 (A): HA 4.208 4.208 4.506 -0.298 RESID 11 (A): C 174.553 174.553 177.398 -2.845 RESID 11 (A): CA 49.682 49.682 51.402 -1.720 RESID 11 (A): CB 15.391 15.391 17.321 -1.930 RESID 12 (G): N 104.096 104.096 106.274 -2.178 RESID 12 (G): C 172.183 172.183 174.342 -2.159 RESID 12 (G): CA 42.150 42.150 45.319 -3.170 RESID 13 (L): N 120.523 120.523 120.682 -0.159 RESID 13 (L): HA 4.365 4.365 4.806 -0.441 RESID 13 (L): CA 50.153 50.153 51.744 -1.591 RESID 13 (L): CB 38.486 38.486 42.479 -3.993 RESID 14 (P): HA 4.351 4.351 4.600 -0.249 RESID 14 (P): C 174.611 174.611 177.299 -2.688 RESID 14 (P): CA 59.728 59.728 62.228 -2.500 RESID 14 (P): CB 29.803 29.803 32.821 -3.018 RESID 15 (Q): N 124.429 124.429 120.569 3.860 RESID 15 (Q): HA 3.689 3.689 3.967 -0.278 RESID 15 (Q): C 174.848 174.848 177.793 -2.945 RESID 15 (Q): CA 57.850 57.850 60.077 -2.227 RESID 15 (Q): CB 25.333 25.333 28.689 -3.356 RESID 16 (K): N 115.638 115.638 118.835 -3.197 RESID 16 (K): HA 4.022 4.022 4.162 -0.140 RESID 16 (K): C 176.800 176.800 178.808 -2.008 RESID 16 (K): CA 56.624 56.624 59.334 -2.710 RESID 16 (K): CB 29.837 29.837 31.714 -1.877 RESID 17 (V): N 118.513 118.513 118.431 0.082 RESID 17 (V): HA 3.390 3.390 3.714 -0.324 RESID 17 (V): C 173.946 173.946 177.915 -3.969 RESID 17 (V): CA 62.811 62.811 65.703 -2.892 RESID 17 (V): CB 29.088 29.088 31.087 -1.999 RESID 18 (A): N 121.811 121.811 122.103 -0.292 RESID 18 (A): HA 3.733 3.733 3.948 -0.215 RESID 18 (A): C 176.571 176.571 180.012 -3.441 RESID 18 (A): CA 52.519 52.519 55.569 -3.050 RESID 18 (A): CB 15.616 15.616 17.960 -2.344 RESID 19 (E): N 116.183 116.183 117.411 -1.228 RESID 19 (E): HA 3.913 3.913 4.154 -0.241 RESID 19 (E): C 176.184 176.184 179.493 -3.309 RESID 19 (E): CA 56.832 56.832 59.986 -3.154 RESID 19 (E): CB 27.114 27.114 29.562 -2.448 RESID 20 (K): N 120.202 120.202 118.569 1.633 RESID 20 (K): HA 4.063 4.063 4.208 -0.145 RESID 20 (K): C 175.707 175.707 179.083 -3.376 RESID 20 (K): CA 54.340 54.340 58.095 -3.755 RESID 20 (K): CB 27.152 27.152 32.222 -5.070 RESID 21 (L): N 120.188 120.188 120.857 -0.669 RESID 21 (L): HA 3.904 3.904 3.996 -0.092 RESID 21 (L): C 175.138 175.138 178.710 -3.572 RESID 21 (L): CA 54.762 54.762 57.285 -2.523 RESID 21 (L): CB 38.389 38.389 41.752 -3.363 RESID 22 (D): N 118.729 118.729 120.292 -1.563 RESID 22 (D): HA 4.425 4.425 4.567 -0.142 RESID 22 (D): C 175.147 175.147 178.306 -3.159 RESID 22 (D): CA 55.276 55.276 58.151 -2.875 RESID 22 (D): CB 39.303 39.303 40.828 -1.525 RESID 23 (E): N 117.201 117.201 117.989 -0.788 RESID 23 (E): HA 3.889 3.889 4.081 -0.192 RESID 23 (E): C 177.140 177.140 178.727 -1.587 RESID 23 (E): CA 56.749 56.749 59.471 -2.722 RESID 23 (E): CB 27.041 27.041 29.523 -2.482 RESID 24 (I): N 121.465 121.465 118.354 3.111 RESID 24 (I): HA 3.607 3.607 3.666 -0.059 RESID 24 (I): C 174.918 174.918 177.672 -2.754 RESID 24 (I): CA 63.184 63.184 64.251 -1.067 RESID 24 (I): CB 34.967 34.967 37.571 -2.604 RESID 25 (Y): N 120.955 120.955 118.586 2.369 RESID 25 (Y): HA 4.812 4.812 5.029 -0.217 RESID 25 (Y): C 179.018 179.018 179.099 -0.081 RESID 25 (Y): CA 56.172 56.172 58.675 -2.503 RESID 25 (Y): CB 34.419 34.419 38.273 -3.854 RESID 26 (V): N 123.429 123.429 121.543 1.886 RESID 26 (V): HA 3.591 3.591 3.671 -0.080 RESID 26 (V): C 175.383 175.383 177.311 -1.928 RESID 26 (V): CA 63.501 63.501 65.892 -2.391 RESID 26 (V): CB 28.993 28.993 31.625 -2.632 RESID 27 (A): N 120.082 120.082 118.191 1.891 RESID 27 (A): HA 4.205 4.205 4.303 -0.098 RESID 27 (A): C 175.640 175.640 178.144 -2.504 RESID 27 (A): CA 50.270 50.270 52.041 -1.771 RESID 27 (A): CB 15.992 15.992 18.724 -2.732 RESID 28 (G): N 105.543 105.543 107.462 -1.919 RESID 28 (G): C 172.315 172.315 175.579 -3.264 RESID 28 (G): CA 42.539 42.539 45.976 -3.437 RESID 29 (L): N 119.155 119.155 119.513 -0.358 RESID 29 (L): HA 4.005 4.005 3.951 0.054 RESID 29 (L): C 173.807 173.807 176.369 -2.562 RESID 29 (L): CA 54.080 54.080 57.439 -3.359 RESID 29 (L): CB 39.786 39.786 42.078 -2.292 RESID 30 (V): N 109.334 109.334 109.546 -0.212 RESID 30 (V): HA 4.216 4.216 4.481 -0.265 RESID 30 (V): C 170.244 170.244 174.438 -4.194 RESID 30 (V): CA 56.444 56.444 60.130 -3.686 RESID 30 (V): CB 32.365 32.365 34.456 -2.091 RESID 31 (A): N 126.238 126.238 121.825 4.413 RESID 31 (A): HA 4.559 4.559 4.856 -0.297 RESID 31 (A): C 176.016 176.016 177.743 -1.727 RESID 31 (A): CA 47.470 47.470 50.780 -3.310 RESID 31 (A): CB 18.040 18.040 20.980 -2.940 RESID 32 (H): N 120.680 120.680 116.647 4.033 RESID 32 (H): HA 3.990 3.990 2.339 1.651 RESID 32 (H): C 174.379 174.379 174.608 -0.229 RESID 32 (H): CA 56.668 56.668 56.573 0.095 RESID 32 (H): CB 26.452 26.452 28.990 -2.538 RESID 33 (S): N 109.997 109.997 112.716 -2.719 RESID 33 (S): HA 4.125 4.125 4.443 -0.318 RESID 33 (S): C 172.444 172.444 174.517 -2.073 RESID 33 (S): CA 56.158 56.158 56.695 -0.537 RESID 33 (S): CB 60.045 60.045 63.388 -3.343 RESID 34 (D): N 119.785 119.785 120.857 -1.072 RESID 34 (D): HA 4.520 4.520 4.535 -0.015 RESID 34 (D): CA 53.516 53.516 55.161 -1.645 RESID 34 (D): CB 39.490 39.490 41.018 -1.528 RESID 35 (L): N 118.248 118.248 119.090 -0.842 RESID 35 (L): HA 4.453 4.453 4.478 -0.025 RESID 35 (L): CA 50.364 50.364 54.160 -3.796 RESID 35 (L): CB 38.642 38.642 43.632 -4.990 RESID 36 (D): N 122.922 122.922 119.869 3.053 RESID 36 (D): HA 4.425 4.425 4.728 -0.303 RESID 36 (D): C 173.050 173.050 176.555 -3.505 RESID 36 (D): CA 49.746 49.746 52.894 -3.148 RESID 36 (D): CB 39.169 39.169 41.699 -2.530 RESID 37 (E): N 119.277 119.277 121.173 -1.896 RESID 37 (E): HA 3.826 3.826 3.977 -0.151 RESID 37 (E): C 175.878 175.878 178.147 -2.269 RESID 37 (E): CA 56.924 56.924 59.651 -2.727 RESID 37 (E): CB 26.411 26.411 29.661 -3.250 RESID 38 (R): N 117.965 117.965 117.392 0.573 RESID 38 (R): HA 3.932 3.932 4.253 -0.321 RESID 38 (R): C 176.285 176.285 178.532 -2.247 RESID 38 (R): CA 55.806 55.806 57.707 -1.901 RESID 38 (R): CB 30.966 30.966 30.053 0.913 RESID 39 (A): N 123.247 123.247 124.358 -1.111 RESID 39 (A): HA 3.878 3.878 4.201 -0.323 RESID 39 (A): C 175.872 175.872 178.894 -3.022 RESID 39 (A): CA 52.242 52.242 54.816 -2.574 RESID 39 (A): CB 15.191 15.191 18.776 -3.585 RESID 40 (I): N 116.462 116.462 119.581 -3.119 RESID 40 (I): HA 3.444 3.444 3.553 -0.109 RESID 40 (I): C 175.056 175.056 178.026 -2.970 RESID 40 (I): CA 60.848 60.848 66.216 -5.368 RESID 40 (I): CB 33.621 33.621 37.806 -4.186 RESID 41 (E): N 117.817 117.817 119.929 -2.112 RESID 41 (E): HA 3.785 3.785 3.958 -0.173 RESID 41 (E): C 176.503 176.503 177.699 -1.196 RESID 41 (E): CA 56.411 56.411 59.463 -3.052 RESID 41 (E): CB 26.360 26.360 29.684 -3.324 RESID 42 (A): N 120.852 120.852 119.587 1.265 RESID 42 (A): HA 4.068 4.068 4.407 -0.339 RESID 42 (A): CA 51.977 51.977 53.938 -1.961 RESID 42 (A): CB 15.329 15.329 19.301 -3.972 RESID 43 (L): N 120.443 120.443 120.211 0.232 RESID 43 (L): HA 4.139 4.139 4.182 -0.043 RESID 43 (L): C 176.351 176.351 179.090 -2.739 RESID 43 (L): CA 54.853 54.853 57.498 -2.645 RESID 43 (L): CB 39.586 39.586 41.886 -2.300 RESID 44 (K): N 116.644 116.644 116.985 -0.341 RESID 44 (K): HA 4.025 4.025 4.123 -0.098 RESID 44 (K): C 174.406 174.406 177.356 -2.950 RESID 44 (K): CA 55.431 55.431 58.237 -2.806 RESID 44 (K): CB 29.673 29.673 32.189 -2.516 RESID 45 (E): N 115.882 115.882 116.577 -0.695 RESID 45 (E): HA 4.014 4.014 4.287 -0.273 RESID 45 (E): C 174.383 174.383 176.537 -2.154 RESID 45 (E): CA 54.281 54.281 56.037 -1.756 RESID 45 (E): CB 26.997 26.997 30.060 -3.063 RESID 46 (F): N 118.293 118.293 120.295 -2.002 RESID 46 (F): HA 4.348 4.348 4.509 -0.161 RESID 46 (F): C 173.933 173.933 175.200 -1.267 RESID 46 (F): CA 55.339 55.339 57.953 -2.614 RESID 46 (F): CB 38.417 38.417 40.164 -1.747 RESID 47 (N): N 117.552 117.552 119.900 -2.348 RESID 47 (N): HA 4.607 4.607 4.780 -0.173 RESID 47 (N): C 172.500 172.500 175.978 -3.478 RESID 47 (N): CA 49.660 49.660 52.462 -2.802 RESID 47 (N): CB 35.186 35.186 39.406 -4.220 RESID 48 (E): N 121.194 121.194 120.031 1.163 RESID 48 (E): HA 3.678 3.678 3.927 -0.249 RESID 48 (E): C 174.313 174.313 178.152 -3.839 RESID 48 (E): CA 58.386 58.386 60.521 -2.135 RESID 48 (E): CB 27.594 27.594 29.605 -2.011 RESID 49 (D): N 115.316 115.316 117.826 -2.510 RESID 49 (D): HA 4.223 4.223 4.502 -0.279 RESID 49 (D): C 176.778 176.778 178.299 -1.521 RESID 49 (D): CA 54.688 54.688 57.154 -2.466 RESID 49 (D): CB 37.441 37.441 40.163 -2.722 RESID 50 (G): N 109.745 109.745 108.171 1.574 RESID 50 (G): C 171.469 171.469 175.543 -4.074 RESID 50 (G): CA 44.341 44.341 46.596 -2.255 RESID 51 (A): N 123.698 123.698 124.770 -1.072 RESID 51 (A): HA 3.367 3.367 3.633 -0.266 RESID 51 (A): C 177.022 177.022 179.561 -2.539 RESID 51 (A): CA 52.163 52.163 54.882 -2.719 RESID 51 (A): CB 16.810 16.810 18.163 -1.353 RESID 52 (L): N 115.728 115.728 118.337 -2.609 RESID 52 (L): HA 3.788 3.788 3.939 -0.151 RESID 52 (L): C 176.760 176.760 179.132 -2.372 RESID 52 (L): CA 55.261 55.261 57.456 -2.195 RESID 52 (L): CB 38.006 38.006 40.645 -2.639 RESID 53 (A): N 123.490 123.490 122.341 1.149 RESID 53 (A): HA 4.020 4.020 3.939 0.081 RESID 53 (A): CA 52.438 52.438 54.983 -2.545 RESID 53 (A): CB 15.446 15.446 18.228 -2.782 RESID 54 (V): N 119.648 119.648 118.370 1.278 RESID 54 (V): HA 3.078 3.078 3.344 -0.266 RESID 54 (V): CA 62.949 62.949 65.853 -2.904 RESID 54 (V): CB 28.357 28.357 30.233 -1.876 RESID 55 (L): N 118.185 118.185 119.728 -1.543 RESID 55 (L): HA 3.841 3.841 3.862 -0.021 RESID 55 (L): C 175.988 175.988 178.849 -2.861 RESID 55 (L): CA 54.655 54.655 58.225 -3.570 RESID 55 (L): CB 38.850 38.850 41.200 -2.350 RESID 56 (Q): N 120.271 120.271 118.797 1.474 RESID 56 (Q): HA 3.755 3.755 3.851 -0.096 RESID 56 (Q): C 174.357 174.357 178.307 -3.950 RESID 56 (Q): CA 55.719 55.719 59.439 -3.720 RESID 56 (Q): CB 25.217 25.217 28.472 -3.255 RESID 57 (Q): N 117.610 117.610 118.861 -1.251 RESID 57 (Q): HA 3.995 3.995 4.139 -0.144 RESID 57 (Q): C 177.125 177.125 178.333 -1.208 RESID 57 (Q): CA 56.060 56.060 58.696 -2.636 RESID 57 (Q): CB 25.148 25.148 28.811 -3.663 RESID 58 (F): N 120.365 120.365 121.882 -1.517 RESID 58 (F): HA 4.200 4.200 4.280 -0.080 RESID 58 (F): C 172.960 172.960 177.396 -4.436 RESID 58 (F): CA 58.622 58.622 61.088 -2.466 RESID 58 (F): CB 37.309 37.309 39.009 -1.700 RESID 59 (K): N 117.757 117.757 118.954 -1.197 RESID 59 (K): HA 3.627 3.627 3.659 -0.032 RESID 59 (K): C 174.015 174.015 179.214 -5.199 RESID 59 (K): CA 56.227 56.227 58.218 -1.991 RESID 59 (K): CB 29.478 29.478 31.959 -2.482 RESID 60 (D): N 116.580 116.580 120.025 -3.445 RESID 60 (D): HA 4.630 4.630 4.622 0.008 RESID 60 (D): C 174.154 174.154 175.236 -1.082 RESID 60 (D): CA 51.754 51.754 54.791 -3.037 RESID 60 (D): CB 38.013 38.013 40.447 -2.434 RESID 61 (S): N 117.142 117.142 114.088 3.054 RESID 61 (S): HA 4.383 4.383 4.631 -0.248 RESID 61 (S): C 169.538 169.538 172.453 -2.915 RESID 61 (S): CA 56.682 56.682 57.241 -0.559 RESID 61 (S): CB 61.698 61.698 66.035 -4.337 RESID 62 (D): N 120.580 120.580 123.070 -2.490 RESID 62 (D): HA 4.550 4.550 4.710 -0.160 RESID 62 (D): CA 50.266 50.266 53.280 -3.014 RESID 62 (D): CB 36.179 36.179 38.957 -2.778 RESID 63 (L): N 126.269 126.269 122.372 3.897 RESID 63 (L): HA 3.811 3.811 4.013 -0.202 RESID 63 (L): CA 51.921 51.921 55.298 -3.377 RESID 63 (L): CB 39.003 39.003 41.596 -2.592 RESID 64 (S): N 116.388 116.388 114.783 1.605 RESID 64 (S): HA 3.862 3.862 4.139 -0.277 RESID 64 (S): C 172.812 172.812 175.286 -2.474 RESID 64 (S): CA 58.914 58.914 60.607 -1.693 RESID 64 (S): CB 59.851 59.851 62.987 -3.136 RESID 65 (H): N 117.601 117.601 119.319 -1.718 RESID 65 (H): HA 4.713 4.713 4.695 0.018 RESID 65 (H): C 171.008 171.008 173.801 -2.793 RESID 65 (H): CA 52.236 52.236 55.493 -3.257 RESID 65 (H): CB 25.765 25.765 29.055 -3.290 RESID 66 (V): N 121.466 121.466 121.984 -0.518 RESID 66 (V): HA 3.857 3.857 4.407 -0.550 RESID 66 (V): C 172.336 172.336 176.244 -3.908 RESID 66 (V): CA 59.147 59.147 60.664 -1.517 RESID 66 (V): CB 29.577 29.577 33.790 -4.213 RESID 67 (Q): N 127.282 127.282 124.965 2.317 RESID 67 (Q): HA 4.149 4.149 4.139 0.010 RESID 67 (Q): CA 55.100 55.100 57.963 -2.863 RESID 67 (Q): CB 26.315 26.315 28.870 -2.555 RESID 68 (N): N 117.044 117.044 116.689 0.355 RESID 68 (N): HA 4.935 4.935 4.924 0.011 RESID 68 (N): CA 48.730 48.730 51.611 -2.881 RESID 68 (N): CB 35.131 35.131 37.034 -1.903 RESID 69 (K): N 125.145 125.145 122.360 2.785 RESID 69 (K): HA 3.933 3.933 4.055 -0.122 RESID 69 (K): CA 57.605 57.605 59.438 -1.833 RESID 69 (K): CB 30.295 30.295 31.790 -1.494 RESID 70 (S): N 116.020 116.020 114.838 1.182 RESID 70 (S): HA 4.220 4.220 4.256 -0.036 RESID 70 (S): CA 59.898 59.898 61.808 -1.910 RESID 70 (S): CB 59.848 59.848 62.502 -2.654 RESID 71 (A): N 123.444 123.444 125.118 -1.674 RESID 71 (A): HA 3.974 3.974 4.136 -0.162 RESID 71 (A): CA 51.870 51.870 54.700 -2.830 RESID 71 (A): CB 15.067 15.067 18.158 -3.091 RESID 72 (F): N 120.178 120.178 120.227 -0.049 RESID 72 (F): HA 4.142 4.142 4.218 -0.076 RESID 72 (F): C 175.653 175.653 177.053 -1.400 RESID 72 (F): CA 58.917 58.917 61.671 -2.754 RESID 72 (F): CB 37.354 37.354 39.371 -2.017 RESID 73 (L): N 121.921 121.921 121.172 0.749 RESID 73 (L): HA 3.753 3.753 4.016 -0.263 RESID 73 (L): C 175.921 175.921 178.427 -2.506 RESID 73 (L): CA 55.684 55.684 58.489 -2.805 RESID 73 (L): CB 37.424 37.424 41.192 -3.768 RESID 74 (C): N 116.964 116.964 118.703 -1.739 RESID 74 (C): HA 4.112 4.112 3.979 0.133 RESID 74 (C): C 174.901 174.901 176.570 -1.669 RESID 74 (C): CA 61.104 61.104 63.979 -2.875 RESID 74 (C): CB 23.632 23.632 26.987 -3.355 RESID 75 (G): N 110.524 110.524 108.113 2.411 RESID 75 (G): C 173.633 173.633 175.995 -2.362 RESID 75 (G): CA 44.385 44.385 47.365 -2.980 RESID 76 (V): N 124.398 124.398 122.896 1.502 RESID 76 (V): HA 3.511 3.511 3.671 -0.160 RESID 76 (V): CA 63.391 63.391 66.356 -2.965 RESID 76 (V): CB 28.499 28.499 31.259 -2.760 RESID 77 (M): N 118.057 118.057 118.996 -0.939 RESID 77 (M): HA 3.755 3.755 4.159 -0.404 RESID 77 (M): CA 57.770 57.770 59.929 -2.159 RESID 77 (M): CB 31.029 31.029 32.231 -1.202 RESID 78 (K): N 118.765 118.765 119.569 -0.804 RESID 78 (K): HA 3.967 3.967 4.007 -0.040 RESID 78 (K): CA 57.157 57.157 59.863 -2.706 RESID 78 (K): CB 29.592 29.592 31.945 -2.353 RESID 79 (T): N 114.076 114.076 116.380 -2.304 RESID 79 (T): HA 3.893 3.893 4.199 -0.306 RESID 79 (T): CA 62.715 62.715 66.224 -3.509 RESID 79 (T): CB 65.978 65.978 68.659 -2.681 RESID 80 (Y): N 123.194 123.194 121.914 1.280 RESID 80 (Y): HA 4.018 4.018 4.301 -0.283 RESID 80 (Y): CA 58.832 58.832 61.450 -2.618 RESID 80 (Y): CB 36.159 36.159 38.179 -2.020 RESID 81 (R): N 118.541 118.541 117.217 1.324 RESID 81 (R): HA 4.056 4.056 4.367 -0.310 RESID 81 (R): CA 55.189 55.189 57.332 -2.143 RESID 81 (R): CB 27.670 27.670 31.134 -3.464 RESID 82 (Q): N 117.664 117.664 118.786 -1.122 RESID 82 (Q): HA 4.111 4.111 4.557 -0.446 RESID 82 (Q): CA 53.880 53.880 55.474 -1.594 RESID 82 (Q): CB 25.988 25.988 30.479 -4.491 RESID 83 (R): N 119.552 119.552 121.186 -1.634 RESID 83 (R): HA 4.115 4.115 4.657 -0.542 RESID 83 (R): CA 53.889 53.889 55.587 -1.698 RESID 83 (R): CB 27.811 27.811 29.581 -1.770 RESID 84 (E): N 121.362 121.362 120.764 0.598 RESID 84 (E): HA 4.133 4.133 4.525 -0.392 RESID 84 (E): CA 53.838 53.838 55.506 -1.668 RESID 84 (E): CB 27.445 27.445 30.641 -3.196 N HA C CA CB H RESID 3 (E): 0.051 0.221 -3.933 -3.985 -2.928 ----- RESID 4 (N): -0.868 0.176 -4.271 -4.023 -1.418 ----- RESID 5 (F): -0.172 -0.116 ----- -3.561 -2.537 ----- RESID 6 (Q): 1.479 -0.383 -3.453 -3.561 -2.520 ----- RESID 7 (T): -2.604 -0.131 -2.340 -3.111 -2.670 ----- RESID 8 (L): -0.332 -0.149 -2.440 -2.873 -1.484 ----- RESID 9 (L): 3.908 -0.247 1.619 -2.088 -2.432 ----- RESID 10 (D): 4.296 -0.402 -2.748 -0.910 -5.248 ----- RESID 11 (A): -1.275 -0.298 -2.845 -1.720 -1.930 ----- RESID 12 (G): -2.178 ----- -2.159 -3.170 ----- ----- RESID 13 (L): -0.159 -0.441 ----- -1.591 -3.993 ----- RESID 14 (P): ----- -0.249 -2.688 -2.500 -3.018 ----- RESID 15 (Q): 3.860 -0.278 -2.945 -2.227 -3.356 ----- RESID 16 (K): -3.197 -0.140 -2.008 -2.710 -1.877 ----- RESID 17 (V): 0.082 -0.324 -3.969 -2.892 -1.999 ----- RESID 18 (A): -0.292 -0.215 -3.441 -3.050 -2.344 ----- RESID 19 (E): -1.228 -0.241 -3.309 -3.154 -2.448 ----- RESID 20 (K): 1.633 -0.145 -3.376 -3.755 -5.070 ----- RESID 21 (L): -0.669 -0.092 -3.572 -2.523 -3.363 ----- RESID 22 (D): -1.563 -0.142 -3.159 -2.875 -1.525 ----- RESID 23 (E): -0.788 -0.192 -1.587 -2.722 -2.482 ----- RESID 24 (I): 3.111 -0.059 -2.754 -1.067 -2.604 ----- RESID 25 (Y): 2.369 -0.217 -0.081 -2.503 -3.854 ----- RESID 26 (V): 1.886 -0.080 -1.928 -2.391 -2.632 ----- RESID 27 (A): 1.891 -0.098 -2.504 -1.771 -2.732 ----- RESID 28 (G): -1.919 ----- -3.264 -3.437 ----- ----- RESID 29 (L): -0.358 0.054 -2.562 -3.359 -2.292 ----- RESID 30 (V): -0.212 -0.265 -4.194 -3.686 -2.091 ----- RESID 31 (A): 4.413 -0.297 -1.727 -3.310 -2.940 ----- RESID 32 (H): 4.033 1.651 -0.229 0.095 -2.538 ----- RESID 33 (S): -2.719 -0.318 -2.073 -0.537 -3.343 ----- RESID 34 (D): -1.072 -0.015 ----- -1.645 -1.528 ----- RESID 35 (L): -0.842 -0.025 ----- -3.796 -4.990 ----- RESID 36 (D): 3.053 -0.303 -3.505 -3.148 -2.530 ----- RESID 37 (E): -1.896 -0.151 -2.269 -2.727 -3.250 ----- RESID 38 (R): 0.573 -0.321 -2.247 -1.901 0.913 ----- RESID 39 (A): -1.111 -0.323 -3.022 -2.574 -3.585 ----- RESID 40 (I): -3.119 -0.109 -2.970 -5.368 -4.186 ----- RESID 41 (E): -2.112 -0.173 -1.196 -3.052 -3.324 ----- RESID 42 (A): 1.265 -0.339 ----- -1.961 -3.972 ----- RESID 43 (L): 0.232 -0.043 -2.739 -2.645 -2.300 ----- RESID 44 (K): -0.341 -0.098 -2.950 -2.806 -2.516 ----- RESID 45 (E): -0.695 -0.273 -2.154 -1.756 -3.063 ----- RESID 46 (F): -2.002 -0.161 -1.267 -2.614 -1.747 ----- RESID 47 (N): -2.348 -0.173 -3.478 -2.802 -4.220 ----- RESID 48 (E): 1.163 -0.249 -3.839 -2.135 -2.011 ----- RESID 49 (D): -2.510 -0.279 -1.521 -2.466 -2.722 ----- RESID 50 (G): 1.574 ----- -4.074 -2.255 ----- ----- RESID 51 (A): -1.072 -0.266 -2.539 -2.719 -1.353 ----- RESID 52 (L): -2.609 -0.151 -2.372 -2.195 -2.639 ----- RESID 53 (A): 1.149 0.081 ----- -2.545 -2.782 ----- RESID 54 (V): 1.278 -0.266 ----- -2.904 -1.876 ----- RESID 55 (L): -1.543 -0.021 -2.861 -3.570 -2.350 ----- RESID 56 (Q): 1.474 -0.096 -3.950 -3.720 -3.255 ----- RESID 57 (Q): -1.251 -0.144 -1.208 -2.636 -3.663 ----- RESID 58 (F): -1.517 -0.080 -4.436 -2.466 -1.700 ----- RESID 59 (K): -1.197 -0.032 -5.199 -1.991 -2.482 ----- RESID 60 (D): -3.445 0.008 -1.082 -3.037 -2.434 ----- RESID 61 (S): 3.054 -0.248 -2.915 -0.559 -4.337 ----- RESID 62 (D): -2.490 -0.160 ----- -3.014 -2.778 ----- RESID 63 (L): 3.897 -0.202 ----- -3.377 -2.592 ----- RESID 64 (S): 1.605 -0.277 -2.474 -1.693 -3.136 ----- RESID 65 (H): -1.718 0.018 -2.793 -3.257 -3.290 ----- RESID 66 (V): -0.518 -0.550 -3.908 -1.517 -4.213 ----- RESID 67 (Q): 2.317 0.010 ----- -2.863 -2.555 ----- RESID 68 (N): 0.355 0.011 ----- -2.881 -1.903 ----- RESID 69 (K): 2.785 -0.122 ----- -1.833 -1.494 ----- RESID 70 (S): 1.182 -0.036 ----- -1.910 -2.654 ----- RESID 71 (A): -1.674 -0.162 ----- -2.830 -3.091 ----- RESID 72 (F): -0.049 -0.076 -1.400 -2.754 -2.017 ----- RESID 73 (L): 0.749 -0.263 -2.506 -2.805 -3.768 ----- RESID 74 (C): -1.739 0.133 -1.669 -2.875 -3.355 ----- RESID 75 (G): 2.411 ----- -2.362 -2.980 ----- ----- RESID 76 (V): 1.502 -0.160 ----- -2.965 -2.760 ----- RESID 77 (M): -0.939 -0.404 ----- -2.159 -1.202 ----- RESID 78 (K): -0.804 -0.040 ----- -2.706 -2.353 ----- RESID 79 (T): -2.304 -0.306 ----- -3.509 -2.681 ----- RESID 80 (Y): 1.280 -0.283 ----- -2.618 -2.020 ----- RESID 81 (R): 1.324 -0.310 ----- -2.143 -3.464 ----- RESID 82 (Q): -1.122 -0.446 ----- -1.594 -4.491 ----- RESID 83 (R): -1.634 -0.542 ----- -1.698 -1.770 ----- RESID 84 (E): 0.598 -0.392 ----- -1.668 -3.196 ----- DATA CS_STAT_INFO N RMS: 2.016 ppm Count: 82 Average Difference: -0.068 +/- 2.027 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 80 Average Difference: 0.157 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 2.866 ppm Count: 60 Average Difference: 2.629 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 2.714 ppm Count: 83 Average Difference: 2.568 +/- 0.883 ppm DATA CS_STAT_INFO CB RMS: 2.920 ppm Count: 79 Average Difference: 2.752 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.046 119.046 115.267 3.779 RESID 2 (S): HA 4.509 4.509 4.840 -0.331 RESID 2 (S): C 172.827 172.827 175.699 -2.872 RESID 2 (S): CA 55.872 55.872 56.605 -0.733 RESID 2 (S): CB 61.645 61.645 64.479 -2.834 RESID 3 (E): N 121.401 121.401 120.816 0.585 RESID 3 (E): HA 4.172 4.172 4.154 0.018 RESID 3 (E): C 174.375 174.375 178.356 -3.981 RESID 3 (E): CA 55.645 55.645 59.125 -3.480 RESID 3 (E): CB 26.263 26.263 29.393 -3.130 RESID 4 (N): N 117.467 117.467 118.854 -1.387 RESID 4 (N): HA 4.539 4.539 4.411 0.128 RESID 4 (N): C 172.792 172.792 176.997 -4.205 RESID 4 (N): CA 51.568 51.568 55.601 -4.033 RESID 4 (N): CB 36.628 36.628 38.052 -1.424 RESID 5 (F): N 121.588 121.588 121.881 -0.293 RESID 5 (F): HA 3.979 3.979 4.127 -0.148 RESID 5 (F): CA 58.679 58.679 61.662 -2.983 RESID 5 (F): CB 36.226 36.226 38.791 -2.566 RESID 6 (Q): N 117.868 117.868 117.123 0.745 RESID 6 (Q): HA 3.478 3.478 3.866 -0.388 RESID 6 (Q): C 174.670 174.670 178.275 -3.605 RESID 6 (Q): CA 55.301 55.301 58.757 -3.456 RESID 6 (Q): CB 25.257 25.257 28.038 -2.781 RESID 7 (T): N 114.124 114.124 116.924 -2.800 RESID 7 (T): HA 3.862 3.862 3.932 -0.070 RESID 7 (T): C 173.949 173.949 176.594 -2.645 RESID 7 (T): CA 62.909 62.909 65.626 -2.717 RESID 7 (T): CB 65.814 65.814 68.543 -2.729 RESID 8 (L): N 121.809 121.809 122.146 -0.337 RESID 8 (L): HA 3.893 3.893 4.072 -0.179 RESID 8 (L): C 175.915 175.915 178.316 -2.401 RESID 8 (L): CA 54.612 54.612 57.660 -3.048 RESID 8 (L): CB 39.027 39.027 40.790 -1.763 RESID 9 (L): N 119.407 119.407 116.279 3.128 RESID 9 (L): HA 3.999 3.999 4.058 -0.059 RESID 9 (L): C 179.642 179.642 178.705 0.937 RESID 9 (L): CA 54.393 54.393 56.395 -2.002 RESID 9 (L): CB 38.343 38.343 40.666 -2.323 RESID 10 (D): N 122.019 122.019 118.710 3.309 RESID 10 (D): HA 4.229 4.229 4.575 -0.346 RESID 10 (D): C 174.743 174.743 177.915 -3.172 RESID 10 (D): CA 53.829 53.829 56.043 -2.214 RESID 10 (D): CB 36.965 36.965 41.561 -4.596 RESID 11 (A): N 121.088 121.088 121.431 -0.343 RESID 11 (A): HA 4.208 4.208 4.333 -0.125 RESID 11 (A): C 174.553 174.553 177.675 -3.122 RESID 11 (A): CA 49.682 49.682 52.398 -2.716 RESID 11 (A): CB 15.391 15.391 17.617 -2.226 RESID 12 (G): N 104.096 104.096 105.689 -1.593 RESID 12 (G): C 172.183 172.183 173.737 -1.554 RESID 12 (G): CA 42.150 42.150 44.950 -2.800 RESID 13 (L): N 120.523 120.523 119.815 0.708 RESID 13 (L): HA 4.365 4.365 4.827 -0.462 RESID 13 (L): CA 50.153 50.153 51.533 -1.380 RESID 13 (L): CB 38.486 38.486 43.142 -4.656 RESID 14 (P): HA 4.351 4.351 4.640 -0.289 RESID 14 (P): C 174.611 174.611 177.105 -2.494 RESID 14 (P): CA 59.728 59.728 62.196 -2.468 RESID 14 (P): CB 29.803 29.803 32.875 -3.072 RESID 15 (Q): N 124.429 124.429 120.103 4.326 RESID 15 (Q): HA 3.689 3.689 4.010 -0.321 RESID 15 (Q): C 174.848 174.848 177.771 -2.923 RESID 15 (Q): CA 57.850 57.850 59.862 -2.012 RESID 15 (Q): CB 25.333 25.333 28.706 -3.373 RESID 16 (K): N 115.638 115.638 118.724 -3.086 RESID 16 (K): HA 4.022 4.022 4.123 -0.101 RESID 16 (K): C 176.800 176.800 178.946 -2.146 RESID 16 (K): CA 56.624 56.624 59.562 -2.938 RESID 16 (K): CB 29.837 29.837 31.504 -1.667 RESID 17 (V): N 118.513 118.513 118.275 0.238 RESID 17 (V): HA 3.390 3.390 3.786 -0.396 RESID 17 (V): C 173.946 173.946 177.849 -3.903 RESID 17 (V): CA 62.811 62.811 65.611 -2.800 RESID 17 (V): CB 29.088 29.088 31.221 -2.133 RESID 18 (A): N 121.811 121.811 122.365 -0.554 RESID 18 (A): HA 3.733 3.733 3.959 -0.226 RESID 18 (A): C 176.571 176.571 179.932 -3.361 RESID 18 (A): CA 52.519 52.519 55.559 -3.040 RESID 18 (A): CB 15.616 15.616 17.998 -2.382 RESID 19 (E): N 116.183 116.183 117.966 -1.783 RESID 19 (E): HA 3.913 3.913 4.064 -0.151 RESID 19 (E): C 176.184 176.184 179.435 -3.251 RESID 19 (E): CA 56.832 56.832 59.981 -3.149 RESID 19 (E): CB 27.114 27.114 29.531 -2.417 RESID 20 (K): N 120.202 120.202 118.133 2.069 RESID 20 (K): HA 4.063 4.063 4.162 -0.099 RESID 20 (K): C 175.707 175.707 179.004 -3.297 RESID 20 (K): CA 54.340 54.340 58.158 -3.818 RESID 20 (K): CB 27.152 27.152 32.104 -4.952 RESID 21 (L): N 120.188 120.188 120.783 -0.595 RESID 21 (L): HA 3.904 3.904 4.038 -0.134 RESID 21 (L): C 175.138 175.138 178.593 -3.455 RESID 21 (L): CA 54.762 54.762 57.172 -2.410 RESID 21 (L): CB 38.389 38.389 41.870 -3.481 RESID 22 (D): N 118.729 118.729 120.225 -1.496 RESID 22 (D): HA 4.425 4.425 4.530 -0.105 RESID 22 (D): C 175.147 175.147 178.621 -3.474 RESID 22 (D): CA 55.276 55.276 57.667 -2.391 RESID 22 (D): CB 39.303 39.303 40.955 -1.652 RESID 23 (E): N 117.201 117.201 119.318 -2.117 RESID 23 (E): HA 3.889 3.889 4.022 -0.133 RESID 23 (E): C 177.140 177.140 179.096 -1.956 RESID 23 (E): CA 56.749 56.749 59.257 -2.508 RESID 23 (E): CB 27.041 27.041 29.459 -2.418 RESID 24 (I): N 121.465 121.465 118.824 2.641 RESID 24 (I): HA 3.607 3.607 3.598 0.009 RESID 24 (I): C 174.918 174.918 177.750 -2.832 RESID 24 (I): CA 63.184 63.184 64.431 -1.247 RESID 24 (I): CB 34.967 34.967 37.659 -2.692 RESID 25 (Y): N 120.955 120.955 114.696 6.259 RESID 25 (Y): HA 4.812 4.812 4.898 -0.086 RESID 25 (Y): C 179.018 179.018 177.212 1.806 RESID 25 (Y): CA 56.172 56.172 57.865 -1.693 RESID 25 (Y): CB 34.419 34.419 37.484 -3.065 RESID 26 (V): N 123.429 123.429 118.117 5.312 RESID 26 (V): HA 3.591 3.591 3.863 -0.272 RESID 26 (V): C 175.383 175.383 176.878 -1.495 RESID 26 (V): CA 63.501 63.501 64.076 -0.575 RESID 26 (V): CB 28.993 28.993 32.278 -3.285 RESID 27 (A): N 120.082 120.082 120.271 -0.189 RESID 27 (A): HA 4.205 4.205 4.242 -0.037 RESID 27 (A): C 175.640 175.640 178.014 -2.374 RESID 27 (A): CA 50.270 50.270 52.954 -2.684 RESID 27 (A): CB 15.992 15.992 19.037 -3.045 RESID 28 (G): N 105.543 105.543 106.103 -0.560 RESID 28 (G): C 172.315 172.315 175.710 -3.395 RESID 28 (G): CA 42.539 42.539 45.325 -2.786 RESID 29 (L): N 119.155 119.155 120.629 -1.474 RESID 29 (L): HA 4.005 4.005 4.008 -0.003 RESID 29 (L): C 173.807 173.807 176.793 -2.986 RESID 29 (L): CA 54.080 54.080 56.723 -2.643 RESID 29 (L): CB 39.786 39.786 42.180 -2.394 RESID 30 (V): N 109.334 109.334 108.724 0.610 RESID 30 (V): HA 4.216 4.216 4.519 -0.303 RESID 30 (V): C 170.244 170.244 174.838 -4.594 RESID 30 (V): CA 56.444 56.444 58.722 -2.278 RESID 30 (V): CB 32.365 32.365 34.082 -1.717 RESID 31 (A): N 126.238 126.238 122.853 3.385 RESID 31 (A): HA 4.559 4.559 4.628 -0.069 RESID 31 (A): C 176.016 176.016 178.811 -2.795 RESID 31 (A): CA 47.470 47.470 50.978 -3.508 RESID 31 (A): CB 18.040 18.040 20.374 -2.334 RESID 32 (H): N 120.680 120.680 119.349 1.331 RESID 32 (H): HA 3.990 3.990 3.197 0.793 RESID 32 (H): C 174.379 174.379 176.019 -1.640 RESID 32 (H): CA 56.668 56.668 57.359 -0.691 RESID 32 (H): CB 26.452 26.452 28.964 -2.512 RESID 33 (S): N 109.997 109.997 112.673 -2.676 RESID 33 (S): HA 4.125 4.125 4.423 -0.298 RESID 33 (S): C 172.444 172.444 174.521 -2.077 RESID 33 (S): CA 56.158 56.158 58.332 -2.174 RESID 33 (S): CB 60.045 60.045 63.211 -3.166 RESID 34 (D): N 119.785 119.785 121.501 -1.716 RESID 34 (D): HA 4.520 4.520 4.593 -0.073 RESID 34 (D): CA 53.516 53.516 54.982 -1.466 RESID 34 (D): CB 39.490 39.490 40.864 -1.374 RESID 35 (L): N 118.248 118.248 116.363 1.885 RESID 35 (L): HA 4.453 4.453 4.645 -0.192 RESID 35 (L): CA 50.364 50.364 53.264 -2.900 RESID 35 (L): CB 38.642 38.642 44.715 -6.073 RESID 36 (D): N 122.922 122.922 118.202 4.720 RESID 36 (D): HA 4.425 4.425 4.842 -0.417 RESID 36 (D): C 173.050 173.050 176.565 -3.515 RESID 36 (D): CA 49.746 49.746 53.069 -3.323 RESID 36 (D): CB 39.169 39.169 43.600 -4.431 RESID 37 (E): N 119.277 119.277 121.551 -2.274 RESID 37 (E): HA 3.826 3.826 4.090 -0.264 RESID 37 (E): C 175.878 175.878 178.201 -2.323 RESID 37 (E): CA 56.924 56.924 59.762 -2.838 RESID 37 (E): CB 26.411 26.411 29.729 -3.318 RESID 38 (R): N 117.965 117.965 117.869 0.096 RESID 38 (R): HA 3.932 3.932 4.004 -0.072 RESID 38 (R): C 176.285 176.285 178.620 -2.335 RESID 38 (R): CA 55.806 55.806 58.968 -3.162 RESID 38 (R): CB 30.966 30.966 29.805 1.161 RESID 39 (A): N 123.247 123.247 123.455 -0.208 RESID 39 (A): HA 3.878 3.878 4.269 -0.391 RESID 39 (A): C 175.872 175.872 179.529 -3.657 RESID 39 (A): CA 52.242 52.242 54.609 -2.367 RESID 39 (A): CB 15.191 15.191 18.957 -3.766 RESID 40 (I): N 116.462 116.462 119.557 -3.095 RESID 40 (I): HA 3.444 3.444 3.669 -0.225 RESID 40 (I): C 175.056 175.056 178.234 -3.178 RESID 40 (I): CA 60.848 60.848 63.824 -2.976 RESID 40 (I): CB 33.621 33.621 36.352 -2.731 RESID 41 (E): N 117.817 117.817 119.693 -1.876 RESID 41 (E): HA 3.785 3.785 3.977 -0.192 RESID 41 (E): C 176.503 176.503 178.717 -2.214 RESID 41 (E): CA 56.411 56.411 59.417 -3.006 RESID 41 (E): CB 26.360 26.360 29.345 -2.985 RESID 42 (A): N 120.852 120.852 121.823 -0.971 RESID 42 (A): HA 4.068 4.068 3.979 0.089 RESID 42 (A): CA 51.977 51.977 54.466 -2.489 RESID 42 (A): CB 15.329 15.329 18.355 -3.026 RESID 43 (L): N 120.443 120.443 118.638 1.805 RESID 43 (L): HA 4.139 4.139 4.268 -0.129 RESID 43 (L): C 176.351 176.351 179.278 -2.927 RESID 43 (L): CA 54.853 54.853 57.362 -2.509 RESID 43 (L): CB 39.586 39.586 42.223 -2.637 RESID 44 (K): N 116.644 116.644 118.140 -1.496 RESID 44 (K): HA 4.025 4.025 4.095 -0.070 RESID 44 (K): C 174.406 174.406 179.360 -4.954 RESID 44 (K): CA 55.431 55.431 58.332 -2.901 RESID 44 (K): CB 29.673 29.673 31.736 -2.063 RESID 45 (E): N 115.882 115.882 118.563 -2.681 RESID 45 (E): HA 4.014 4.014 4.120 -0.106 RESID 45 (E): C 174.383 174.383 175.548 -1.165 RESID 45 (E): CA 54.281 54.281 56.568 -2.287 RESID 45 (E): CB 26.997 26.997 28.777 -1.780 RESID 46 (F): N 118.293 118.293 117.956 0.337 RESID 46 (F): HA 4.348 4.348 4.648 -0.300 RESID 46 (F): C 173.933 173.933 175.956 -2.023 RESID 46 (F): CA 55.339 55.339 57.224 -1.885 RESID 46 (F): CB 38.417 38.417 40.352 -1.935 RESID 47 (N): N 117.552 117.552 121.492 -3.940 RESID 47 (N): HA 4.607 4.607 4.671 -0.064 RESID 47 (N): C 172.500 172.500 176.654 -4.154 RESID 47 (N): CA 49.660 49.660 53.840 -4.180 RESID 47 (N): CB 35.186 35.186 39.614 -4.428 RESID 48 (E): N 121.194 121.194 120.413 0.781 RESID 48 (E): HA 3.678 3.678 3.910 -0.232 RESID 48 (E): C 174.313 174.313 178.399 -4.086 RESID 48 (E): CA 58.386 58.386 60.402 -2.016 RESID 48 (E): CB 27.594 27.594 29.721 -2.127 RESID 49 (D): N 115.316 115.316 117.727 -2.411 RESID 49 (D): HA 4.223 4.223 4.519 -0.296 RESID 49 (D): C 176.778 176.778 178.204 -1.426 RESID 49 (D): CA 54.688 54.688 57.285 -2.597 RESID 49 (D): CB 37.441 37.441 40.176 -2.735 RESID 50 (G): N 109.745 109.745 108.468 1.277 RESID 50 (G): C 171.469 171.469 175.466 -3.997 RESID 50 (G): CA 44.341 44.341 46.883 -2.542 RESID 51 (A): N 123.698 123.698 124.114 -0.416 RESID 51 (A): HA 3.367 3.367 3.667 -0.300 RESID 51 (A): C 177.022 177.022 179.374 -2.352 RESID 51 (A): CA 52.163 52.163 54.713 -2.550 RESID 51 (A): CB 16.810 16.810 18.731 -1.921 RESID 52 (L): N 115.728 115.728 119.355 -3.627 RESID 52 (L): HA 3.788 3.788 3.925 -0.137 RESID 52 (L): C 176.760 176.760 178.942 -2.182 RESID 52 (L): CA 55.261 55.261 57.187 -1.926 RESID 52 (L): CB 38.006 38.006 40.689 -2.683 RESID 53 (A): N 123.490 123.490 122.105 1.385 RESID 53 (A): HA 4.020 4.020 3.816 0.204 RESID 53 (A): CA 52.438 52.438 54.866 -2.428 RESID 53 (A): CB 15.446 15.446 17.876 -2.430 RESID 54 (V): N 119.648 119.648 117.184 2.464 RESID 54 (V): HA 3.078 3.078 3.284 -0.206 RESID 54 (V): CA 62.949 62.949 66.421 -3.472 RESID 54 (V): CB 28.357 28.357 31.236 -2.879 RESID 55 (L): N 118.185 118.185 117.899 0.286 RESID 55 (L): HA 3.841 3.841 4.127 -0.286 RESID 55 (L): C 175.988 175.988 179.122 -3.134 RESID 55 (L): CA 54.655 54.655 57.624 -2.969 RESID 55 (L): CB 38.850 38.850 41.576 -2.726 RESID 56 (Q): N 120.271 120.271 117.971 2.300 RESID 56 (Q): HA 3.755 3.755 3.952 -0.197 RESID 56 (Q): C 174.357 174.357 178.591 -4.234 RESID 56 (Q): CA 55.719 55.719 59.409 -3.690 RESID 56 (Q): CB 25.217 25.217 28.665 -3.448 RESID 57 (Q): N 117.610 117.610 118.319 -0.709 RESID 57 (Q): HA 3.995 3.995 4.204 -0.209 RESID 57 (Q): C 177.125 177.125 177.644 -0.519 RESID 57 (Q): CA 56.060 56.060 58.514 -2.454 RESID 57 (Q): CB 25.148 25.148 29.025 -3.877 RESID 58 (F): N 120.365 120.365 118.695 1.670 RESID 58 (F): HA 4.200 4.200 4.610 -0.410 RESID 58 (F): C 172.960 172.960 176.504 -3.544 RESID 58 (F): CA 58.622 58.622 59.236 -0.614 RESID 58 (F): CB 37.309 37.309 39.365 -2.056 RESID 59 (K): N 117.757 117.757 117.855 -0.098 RESID 59 (K): HA 3.627 3.627 3.836 -0.209 RESID 59 (K): C 174.015 174.015 178.021 -4.006 RESID 59 (K): CA 56.227 56.227 58.086 -1.859 RESID 59 (K): CB 29.478 29.478 32.714 -3.236 RESID 60 (D): N 116.580 116.580 122.119 -5.539 RESID 60 (D): HA 4.630 4.630 4.668 -0.038 RESID 60 (D): C 174.154 174.154 175.180 -1.026 RESID 60 (D): CA 51.754 51.754 55.008 -3.254 RESID 60 (D): CB 38.013 38.013 39.069 -1.056 RESID 61 (S): N 117.142 117.142 114.300 2.842 RESID 61 (S): HA 4.383 4.383 4.593 -0.210 RESID 61 (S): C 169.538 169.538 173.034 -3.496 RESID 61 (S): CA 56.682 56.682 57.548 -0.866 RESID 61 (S): CB 61.698 61.698 66.239 -4.541 RESID 62 (D): N 120.580 120.580 124.130 -3.550 RESID 62 (D): HA 4.550 4.550 4.717 -0.167 RESID 62 (D): CA 50.266 50.266 53.349 -3.083 RESID 62 (D): CB 36.179 36.179 39.776 -3.597 RESID 63 (L): N 126.269 126.269 122.731 3.538 RESID 63 (L): HA 3.811 3.811 3.993 -0.182 RESID 63 (L): CA 51.921 51.921 55.695 -3.774 RESID 63 (L): CB 39.003 39.003 41.828 -2.825 RESID 64 (S): N 116.388 116.388 115.030 1.358 RESID 64 (S): HA 3.862 3.862 4.029 -0.167 RESID 64 (S): C 172.812 172.812 175.163 -2.351 RESID 64 (S): CA 58.914 58.914 60.630 -1.716 RESID 64 (S): CB 59.851 59.851 62.836 -2.985 RESID 65 (H): N 117.601 117.601 117.770 -0.169 RESID 65 (H): HA 4.713 4.713 4.672 0.041 RESID 65 (H): C 171.008 171.008 174.577 -3.569 RESID 65 (H): CA 52.236 52.236 55.634 -3.398 RESID 65 (H): CB 25.765 25.765 29.988 -4.223 RESID 66 (V): N 121.466 121.466 121.222 0.244 RESID 66 (V): HA 3.857 3.857 4.243 -0.386 RESID 66 (V): C 172.336 172.336 176.345 -4.009 RESID 66 (V): CA 59.147 59.147 61.376 -2.229 RESID 66 (V): CB 29.577 29.577 33.191 -3.614 RESID 67 (Q): N 127.282 127.282 127.496 -0.214 RESID 67 (Q): HA 4.149 4.149 4.106 0.043 RESID 67 (Q): CA 55.100 55.100 58.811 -3.711 RESID 67 (Q): CB 26.315 26.315 28.877 -2.562 RESID 68 (N): N 117.044 117.044 117.612 -0.568 RESID 68 (N): HA 4.935 4.935 4.847 0.088 RESID 68 (N): CA 48.730 48.730 52.060 -3.330 RESID 68 (N): CB 35.131 35.131 37.547 -2.417 RESID 69 (K): N 125.145 125.145 123.423 1.722 RESID 69 (K): HA 3.933 3.933 4.029 -0.096 RESID 69 (K): CA 57.605 57.605 58.934 -1.329 RESID 69 (K): CB 30.295 30.295 31.943 -1.648 RESID 70 (S): N 116.020 116.020 114.673 1.347 RESID 70 (S): HA 4.220 4.220 4.179 0.041 RESID 70 (S): CA 59.898 59.898 61.676 -1.778 RESID 70 (S): CB 59.848 59.848 62.431 -2.583 RESID 71 (A): N 123.444 123.444 125.259 -1.815 RESID 71 (A): HA 3.974 3.974 4.061 -0.087 RESID 71 (A): CA 51.870 51.870 54.856 -2.986 RESID 71 (A): CB 15.067 15.067 18.274 -3.207 RESID 72 (F): N 120.178 120.178 119.655 0.523 RESID 72 (F): HA 4.142 4.142 4.230 -0.088 RESID 72 (F): C 175.653 175.653 176.996 -1.343 RESID 72 (F): CA 58.917 58.917 61.621 -2.704 RESID 72 (F): CB 37.354 37.354 39.573 -2.219 RESID 73 (L): N 121.921 121.921 121.173 0.748 RESID 73 (L): HA 3.753 3.753 3.359 0.394 RESID 73 (L): C 175.921 175.921 178.418 -2.497 RESID 73 (L): CA 55.684 55.684 58.238 -2.554 RESID 73 (L): CB 37.424 37.424 40.947 -3.523 RESID 74 (C): N 116.964 116.964 117.694 -0.730 RESID 74 (C): HA 4.112 4.112 4.091 0.021 RESID 74 (C): C 174.901 174.901 177.057 -2.156 RESID 74 (C): CA 61.104 61.104 62.047 -0.943 RESID 74 (C): CB 23.632 23.632 26.188 -2.556 RESID 75 (G): N 110.524 110.524 108.408 2.116 RESID 75 (G): C 173.633 173.633 176.090 -2.457 RESID 75 (G): CA 44.385 44.385 47.235 -2.850 RESID 76 (V): N 124.398 124.398 123.931 0.467 RESID 76 (V): HA 3.511 3.511 3.466 0.045 RESID 76 (V): CA 63.391 63.391 66.017 -2.627 RESID 76 (V): CB 28.499 28.499 31.742 -3.243 RESID 77 (M): N 118.057 118.057 118.355 -0.298 RESID 77 (M): HA 3.755 3.755 4.080 -0.325 RESID 77 (M): CA 57.770 57.770 59.974 -2.204 RESID 77 (M): CB 31.029 31.029 32.145 -1.116 RESID 78 (K): N 118.765 118.765 119.219 -0.454 RESID 78 (K): HA 3.967 3.967 3.964 0.003 RESID 78 (K): CA 57.157 57.157 60.055 -2.898 RESID 78 (K): CB 29.592 29.592 32.474 -2.882 RESID 79 (T): N 114.076 114.076 115.504 -1.428 RESID 79 (T): HA 3.893 3.893 4.036 -0.143 RESID 79 (T): CA 62.715 62.715 66.624 -3.909 RESID 79 (T): CB 65.978 65.978 68.614 -2.636 RESID 80 (Y): N 123.194 123.194 118.550 4.644 RESID 80 (Y): HA 4.018 4.018 4.222 -0.204 RESID 80 (Y): CA 58.832 58.832 61.114 -2.282 RESID 80 (Y): CB 36.159 36.159 38.450 -2.291 RESID 81 (R): N 118.541 118.541 118.634 -0.093 RESID 81 (R): HA 4.056 4.056 4.219 -0.163 RESID 81 (R): CA 55.189 55.189 59.138 -3.949 RESID 81 (R): CB 27.670 27.670 30.677 -3.007 RESID 82 (Q): N 117.664 117.664 118.417 -0.753 RESID 82 (Q): HA 4.111 4.111 4.445 -0.334 RESID 82 (Q): CA 53.880 53.880 55.536 -1.656 RESID 82 (Q): CB 25.988 25.988 28.009 -2.021 RESID 83 (R): N 119.552 119.552 122.512 -2.960 RESID 83 (R): HA 4.115 4.115 4.467 -0.352 RESID 83 (R): CA 53.889 53.889 55.657 -1.768 RESID 83 (R): CB 27.811 27.811 30.115 -2.304 RESID 84 (E): N 121.362 121.362 123.604 -2.242 RESID 84 (E): HA 4.133 4.133 4.484 -0.351 RESID 84 (E): CA 53.838 53.838 56.241 -2.403 RESID 84 (E): CB 27.445 27.445 30.124 -2.679 N HA C CA CB H RESID 3 (E): 0.585 0.018 -3.981 -3.480 -3.130 ----- RESID 4 (N): -1.387 0.128 -4.205 -4.033 -1.424 ----- RESID 5 (F): -0.293 -0.148 ----- -2.983 -2.566 ----- RESID 6 (Q): 0.745 -0.388 -3.605 -3.456 -2.781 ----- RESID 7 (T): -2.800 -0.070 -2.645 -2.717 -2.729 ----- RESID 8 (L): -0.337 -0.179 -2.401 -3.048 -1.763 ----- RESID 9 (L): 3.128 -0.059 0.937 -2.002 -2.323 ----- RESID 10 (D): 3.309 -0.346 -3.172 -2.214 -4.596 ----- RESID 11 (A): -0.343 -0.125 -3.122 -2.716 -2.226 ----- RESID 12 (G): -1.593 ----- -1.554 -2.800 ----- ----- RESID 13 (L): 0.708 -0.462 ----- -1.380 -4.656 ----- RESID 14 (P): ----- -0.289 -2.494 -2.468 -3.072 ----- RESID 15 (Q): 4.326 -0.321 -2.923 -2.012 -3.373 ----- RESID 16 (K): -3.086 -0.101 -2.146 -2.938 -1.667 ----- RESID 17 (V): 0.238 -0.396 -3.903 -2.800 -2.133 ----- RESID 18 (A): -0.554 -0.226 -3.361 -3.040 -2.382 ----- RESID 19 (E): -1.783 -0.151 -3.251 -3.149 -2.417 ----- RESID 20 (K): 2.069 -0.099 -3.297 -3.818 -4.952 ----- RESID 21 (L): -0.595 -0.134 -3.455 -2.410 -3.481 ----- RESID 22 (D): -1.496 -0.105 -3.474 -2.391 -1.652 ----- RESID 23 (E): -2.117 -0.133 -1.956 -2.508 -2.418 ----- RESID 24 (I): 2.641 0.009 -2.832 -1.247 -2.692 ----- RESID 25 (Y): 6.259 -0.086 1.806 -1.693 -3.065 ----- RESID 26 (V): 5.312 -0.272 -1.495 -0.575 -3.285 ----- RESID 27 (A): -0.189 -0.037 -2.374 -2.684 -3.045 ----- RESID 28 (G): -0.560 ----- -3.395 -2.786 ----- ----- RESID 29 (L): -1.474 -0.003 -2.986 -2.643 -2.394 ----- RESID 30 (V): 0.610 -0.303 -4.594 -2.278 -1.717 ----- RESID 31 (A): 3.385 -0.069 -2.795 -3.508 -2.334 ----- RESID 32 (H): 1.331 0.793 -1.640 -0.691 -2.512 ----- RESID 33 (S): -2.676 -0.298 -2.077 -2.174 -3.166 ----- RESID 34 (D): -1.716 -0.073 ----- -1.466 -1.374 ----- RESID 35 (L): 1.885 -0.192 ----- -2.900 -6.073 ----- RESID 36 (D): 4.720 -0.417 -3.515 -3.323 -4.431 ----- RESID 37 (E): -2.274 -0.264 -2.323 -2.838 -3.318 ----- RESID 38 (R): 0.096 -0.072 -2.335 -3.162 1.161 ----- RESID 39 (A): -0.208 -0.391 -3.657 -2.367 -3.766 ----- RESID 40 (I): -3.095 -0.225 -3.178 -2.976 -2.731 ----- RESID 41 (E): -1.876 -0.192 -2.214 -3.006 -2.985 ----- RESID 42 (A): -0.971 0.089 ----- -2.489 -3.026 ----- RESID 43 (L): 1.805 -0.129 -2.927 -2.509 -2.637 ----- RESID 44 (K): -1.496 -0.070 -4.954 -2.901 -2.063 ----- RESID 45 (E): -2.681 -0.106 -1.165 -2.287 -1.780 ----- RESID 46 (F): 0.337 -0.300 -2.023 -1.885 -1.935 ----- RESID 47 (N): -3.940 -0.064 -4.154 -4.180 -4.428 ----- RESID 48 (E): 0.781 -0.232 -4.086 -2.016 -2.127 ----- RESID 49 (D): -2.411 -0.296 -1.426 -2.597 -2.735 ----- RESID 50 (G): 1.277 ----- -3.997 -2.542 ----- ----- RESID 51 (A): -0.416 -0.300 -2.352 -2.550 -1.921 ----- RESID 52 (L): -3.627 -0.137 -2.182 -1.926 -2.683 ----- RESID 53 (A): 1.385 0.204 ----- -2.428 -2.430 ----- RESID 54 (V): 2.464 -0.206 ----- -3.472 -2.879 ----- RESID 55 (L): 0.286 -0.286 -3.134 -2.969 -2.726 ----- RESID 56 (Q): 2.300 -0.197 -4.234 -3.690 -3.448 ----- RESID 57 (Q): -0.709 -0.209 -0.519 -2.454 -3.877 ----- RESID 58 (F): 1.670 -0.410 -3.544 -0.614 -2.056 ----- RESID 59 (K): -0.098 -0.209 -4.006 -1.859 -3.236 ----- RESID 60 (D): -5.539 -0.038 -1.026 -3.254 -1.056 ----- RESID 61 (S): 2.842 -0.210 -3.496 -0.866 -4.541 ----- RESID 62 (D): -3.550 -0.167 ----- -3.083 -3.597 ----- RESID 63 (L): 3.538 -0.182 ----- -3.774 -2.825 ----- RESID 64 (S): 1.358 -0.167 -2.351 -1.716 -2.985 ----- RESID 65 (H): -0.169 0.041 -3.569 -3.398 -4.223 ----- RESID 66 (V): 0.244 -0.386 -4.009 -2.229 -3.614 ----- RESID 67 (Q): -0.214 0.043 ----- -3.711 -2.562 ----- RESID 68 (N): -0.568 0.088 ----- -3.330 -2.417 ----- RESID 69 (K): 1.722 -0.096 ----- -1.329 -1.648 ----- RESID 70 (S): 1.347 0.041 ----- -1.778 -2.583 ----- RESID 71 (A): -1.815 -0.087 ----- -2.986 -3.207 ----- RESID 72 (F): 0.523 -0.088 -1.343 -2.704 -2.219 ----- RESID 73 (L): 0.748 0.394 -2.497 -2.554 -3.523 ----- RESID 74 (C): -0.730 0.021 -2.156 -0.943 -2.556 ----- RESID 75 (G): 2.116 ----- -2.457 -2.850 ----- ----- RESID 76 (V): 0.467 0.045 ----- -2.627 -3.243 ----- RESID 77 (M): -0.298 -0.325 ----- -2.204 -1.116 ----- RESID 78 (K): -0.454 0.003 ----- -2.898 -2.882 ----- RESID 79 (T): -1.428 -0.143 ----- -3.909 -2.636 ----- RESID 80 (Y): 4.644 -0.204 ----- -2.282 -2.291 ----- RESID 81 (R): -0.093 -0.163 ----- -3.949 -3.007 ----- RESID 82 (Q): -0.753 -0.334 ----- -1.656 -2.021 ----- RESID 83 (R): -2.960 -0.352 ----- -1.768 -2.304 ----- RESID 84 (E): -2.242 -0.351 ----- -2.403 -2.679 ----- DATA CS_STAT_INFO N RMS: 2.271 ppm Count: 82 Average Difference: -0.114 +/- 2.282 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 80 Average Difference: 0.142 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 2.991 ppm Count: 60 Average Difference: 2.735 +/- 1.221 ppm DATA CS_STAT_INFO CA RMS: 2.671 ppm Count: 83 Average Difference: 2.542 +/- 0.824 ppm DATA CS_STAT_INFO CB RMS: 2.935 ppm Count: 79 Average Difference: 2.760 +/- 1.005 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.046 119.046 115.536 3.510 RESID 2 (S): HA 4.509 4.509 4.834 -0.325 RESID 2 (S): C 172.827 172.827 175.489 -2.662 RESID 2 (S): CA 55.872 55.872 56.577 -0.705 RESID 2 (S): CB 61.645 61.645 65.542 -3.897 RESID 3 (E): N 121.401 121.401 120.331 1.070 RESID 3 (E): HA 4.172 4.172 3.975 0.197 RESID 3 (E): C 174.375 174.375 178.432 -4.057 RESID 3 (E): CA 55.645 55.645 59.647 -4.002 RESID 3 (E): CB 26.263 26.263 29.141 -2.878 RESID 4 (N): N 117.467 117.467 118.319 -0.852 RESID 4 (N): HA 4.539 4.539 4.424 0.115 RESID 4 (N): C 172.792 172.792 177.080 -4.288 RESID 4 (N): CA 51.568 51.568 55.486 -3.917 RESID 4 (N): CB 36.628 36.628 38.001 -1.373 RESID 5 (F): N 121.588 121.588 122.255 -0.667 RESID 5 (F): HA 3.979 3.979 4.144 -0.165 RESID 5 (F): CA 58.679 58.679 61.599 -2.920 RESID 5 (F): CB 36.226 36.226 38.673 -2.447 RESID 6 (Q): N 117.868 117.868 117.292 0.576 RESID 6 (Q): HA 3.478 3.478 3.905 -0.427 RESID 6 (Q): C 174.670 174.670 178.475 -3.805 RESID 6 (Q): CA 55.301 55.301 58.720 -3.419 RESID 6 (Q): CB 25.257 25.257 28.240 -2.983 RESID 7 (T): N 114.124 114.124 117.097 -2.973 RESID 7 (T): HA 3.862 3.862 3.916 -0.054 RESID 7 (T): C 173.949 173.949 176.779 -2.830 RESID 7 (T): CA 62.909 62.909 66.244 -3.335 RESID 7 (T): CB 65.814 65.814 68.615 -2.801 RESID 8 (L): N 121.809 121.809 122.116 -0.307 RESID 8 (L): HA 3.893 3.893 4.113 -0.220 RESID 8 (L): C 175.915 175.915 178.611 -2.696 RESID 8 (L): CA 54.612 54.612 57.407 -2.795 RESID 8 (L): CB 39.027 39.027 40.979 -1.952 RESID 9 (L): N 119.407 119.407 117.281 2.126 RESID 9 (L): HA 3.999 3.999 4.194 -0.195 RESID 9 (L): C 179.642 179.642 179.112 0.530 RESID 9 (L): CA 54.393 54.393 56.899 -2.506 RESID 9 (L): CB 38.343 38.343 40.707 -2.364 RESID 10 (D): N 122.019 122.019 117.599 4.420 RESID 10 (D): HA 4.229 4.229 4.619 -0.390 RESID 10 (D): C 174.743 174.743 176.474 -1.731 RESID 10 (D): CA 53.829 53.829 55.124 -1.295 RESID 10 (D): CB 36.965 36.965 41.310 -4.346 RESID 11 (A): N 121.088 121.088 120.675 0.413 RESID 11 (A): HA 4.208 4.208 4.304 -0.096 RESID 11 (A): C 174.553 174.553 177.772 -3.219 RESID 11 (A): CA 49.682 49.682 52.775 -3.093 RESID 11 (A): CB 15.391 15.391 18.906 -3.515 RESID 12 (G): N 104.096 104.096 104.515 -0.419 RESID 12 (G): C 172.183 172.183 174.427 -2.244 RESID 12 (G): CA 42.150 42.150 44.733 -2.583 RESID 13 (L): N 120.523 120.523 121.773 -1.250 RESID 13 (L): HA 4.365 4.365 4.848 -0.483 RESID 13 (L): CA 50.153 50.153 51.960 -1.807 RESID 13 (L): CB 38.486 38.486 42.527 -4.041 RESID 14 (P): HA 4.351 4.351 4.552 -0.201 RESID 14 (P): C 174.611 174.611 177.392 -2.781 RESID 14 (P): CA 59.728 59.728 62.367 -2.639 RESID 14 (P): CB 29.803 29.803 32.850 -3.047 RESID 15 (Q): N 124.429 124.429 121.886 2.543 RESID 15 (Q): HA 3.689 3.689 3.919 -0.230 RESID 15 (Q): C 174.848 174.848 177.629 -2.781 RESID 15 (Q): CA 57.850 57.850 60.425 -2.575 RESID 15 (Q): CB 25.333 25.333 28.674 -3.341 RESID 16 (K): N 115.638 115.638 117.957 -2.319 RESID 16 (K): HA 4.022 4.022 4.157 -0.135 RESID 16 (K): C 176.800 176.800 178.696 -1.896 RESID 16 (K): CA 56.624 56.624 59.272 -2.648 RESID 16 (K): CB 29.837 29.837 31.791 -1.954 RESID 17 (V): N 118.513 118.513 119.136 -0.623 RESID 17 (V): HA 3.390 3.390 3.818 -0.428 RESID 17 (V): C 173.946 173.946 178.059 -4.113 RESID 17 (V): CA 62.811 62.811 65.391 -2.580 RESID 17 (V): CB 29.088 29.088 31.254 -2.166 RESID 18 (A): N 121.811 121.811 122.578 -0.767 RESID 18 (A): HA 3.733 3.733 3.999 -0.266 RESID 18 (A): C 176.571 176.571 179.944 -3.373 RESID 18 (A): CA 52.519 52.519 55.568 -3.049 RESID 18 (A): CB 15.616 15.616 18.073 -2.457 RESID 19 (E): N 116.183 116.183 118.405 -2.222 RESID 19 (E): HA 3.913 3.913 3.953 -0.040 RESID 19 (E): C 176.184 176.184 179.442 -3.258 RESID 19 (E): CA 56.832 56.832 59.751 -2.919 RESID 19 (E): CB 27.114 27.114 29.525 -2.411 RESID 20 (K): N 120.202 120.202 118.287 1.915 RESID 20 (K): HA 4.063 4.063 4.178 -0.115 RESID 20 (K): C 175.707 175.707 179.072 -3.365 RESID 20 (K): CA 54.340 54.340 58.144 -3.804 RESID 20 (K): CB 27.152 27.152 32.287 -5.135 RESID 21 (L): N 120.188 120.188 120.439 -0.251 RESID 21 (L): HA 3.904 3.904 4.104 -0.200 RESID 21 (L): C 175.138 175.138 178.865 -3.727 RESID 21 (L): CA 54.762 54.762 57.611 -2.849 RESID 21 (L): CB 38.389 38.389 42.211 -3.822 RESID 22 (D): N 118.729 118.729 120.529 -1.800 RESID 22 (D): HA 4.425 4.425 4.584 -0.159 RESID 22 (D): C 175.147 175.147 178.608 -3.461 RESID 22 (D): CA 55.276 55.276 57.684 -2.408 RESID 22 (D): CB 39.303 39.303 40.847 -1.544 RESID 23 (E): N 117.201 117.201 118.761 -1.560 RESID 23 (E): HA 3.889 3.889 4.092 -0.203 RESID 23 (E): C 177.140 177.140 178.493 -1.353 RESID 23 (E): CA 56.749 56.749 58.940 -2.191 RESID 23 (E): CB 27.041 27.041 29.540 -2.499 RESID 24 (I): N 121.465 121.465 118.957 2.508 RESID 24 (I): HA 3.607 3.607 3.617 -0.010 RESID 24 (I): C 174.918 174.918 176.746 -1.828 RESID 24 (I): CA 63.184 63.184 63.838 -0.654 RESID 24 (I): CB 34.967 34.967 37.597 -2.630 RESID 25 (Y): N 120.955 120.955 114.988 5.967 RESID 25 (Y): HA 4.812 4.812 5.094 -0.282 RESID 25 (Y): C 179.018 179.018 176.846 2.172 RESID 25 (Y): CA 56.172 56.172 58.125 -1.953 RESID 25 (Y): CB 34.419 34.419 38.295 -3.876 RESID 26 (V): N 123.429 123.429 119.266 4.163 RESID 26 (V): HA 3.591 3.591 3.948 -0.357 RESID 26 (V): C 175.383 175.383 177.249 -1.866 RESID 26 (V): CA 63.501 63.501 64.792 -1.291 RESID 26 (V): CB 28.993 28.993 32.326 -3.333 RESID 27 (A): N 120.082 120.082 120.633 -0.551 RESID 27 (A): HA 4.205 4.205 4.423 -0.218 RESID 27 (A): C 175.640 175.640 177.468 -1.828 RESID 27 (A): CA 50.270 50.270 50.883 -0.613 RESID 27 (A): CB 15.992 15.992 17.276 -1.284 RESID 28 (G): N 105.543 105.543 108.457 -2.914 RESID 28 (G): C 172.315 172.315 174.803 -2.488 RESID 28 (G): CA 42.539 42.539 46.214 -3.675 RESID 29 (L): N 119.155 119.155 118.950 0.205 RESID 29 (L): HA 4.005 4.005 4.210 -0.205 RESID 29 (L): C 173.807 173.807 176.741 -2.934 RESID 29 (L): CA 54.080 54.080 56.033 -1.953 RESID 29 (L): CB 39.786 39.786 42.414 -2.628 RESID 30 (V): N 109.334 109.334 109.978 -0.644 RESID 30 (V): HA 4.216 4.216 4.589 -0.373 RESID 30 (V): C 170.244 170.244 174.307 -4.063 RESID 30 (V): CA 56.444 56.444 59.983 -3.539 RESID 30 (V): CB 32.365 32.365 34.765 -2.400 RESID 31 (A): N 126.238 126.238 123.259 2.979 RESID 31 (A): HA 4.559 4.559 5.009 -0.450 RESID 31 (A): C 176.016 176.016 178.675 -2.659 RESID 31 (A): CA 47.470 47.470 50.821 -3.351 RESID 31 (A): CB 18.040 18.040 20.672 -2.632 RESID 32 (H): N 120.680 120.680 118.491 2.189 RESID 32 (H): HA 3.990 3.990 3.996 -0.006 RESID 32 (H): C 174.379 174.379 176.991 -2.612 RESID 32 (H): CA 56.668 56.668 58.513 -1.845 RESID 32 (H): CB 26.452 26.452 29.262 -2.810 RESID 33 (S): N 109.997 109.997 113.382 -3.385 RESID 33 (S): HA 4.125 4.125 4.350 -0.225 RESID 33 (S): C 172.444 172.444 174.761 -2.317 RESID 33 (S): CA 56.158 56.158 57.197 -1.038 RESID 33 (S): CB 60.045 60.045 62.258 -2.213 RESID 34 (D): N 119.785 119.785 122.048 -2.263 RESID 34 (D): HA 4.520 4.520 4.693 -0.173 RESID 34 (D): CA 53.516 53.516 54.640 -1.124 RESID 34 (D): CB 39.490 39.490 41.268 -1.778 RESID 35 (L): N 118.248 118.248 119.071 -0.823 RESID 35 (L): HA 4.453 4.453 4.466 -0.013 RESID 35 (L): CA 50.364 50.364 54.555 -4.191 RESID 35 (L): CB 38.642 38.642 42.404 -3.761 RESID 36 (D): N 122.922 122.922 116.097 6.825 RESID 36 (D): HA 4.425 4.425 4.737 -0.312 RESID 36 (D): C 173.050 173.050 176.533 -3.483 RESID 36 (D): CA 49.746 49.746 52.619 -2.873 RESID 36 (D): CB 39.169 39.169 42.059 -2.890 RESID 37 (E): N 119.277 119.277 119.292 -0.015 RESID 37 (E): HA 3.826 3.826 4.014 -0.188 RESID 37 (E): C 175.878 175.878 178.353 -2.475 RESID 37 (E): CA 56.924 56.924 59.818 -2.894 RESID 37 (E): CB 26.411 26.411 29.705 -3.294 RESID 38 (R): N 117.965 117.965 117.481 0.484 RESID 38 (R): HA 3.932 3.932 4.111 -0.179 RESID 38 (R): C 176.285 176.285 178.439 -2.154 RESID 38 (R): CA 55.806 55.806 58.383 -2.577 RESID 38 (R): CB 30.966 30.966 30.163 0.803 RESID 39 (A): N 123.247 123.247 123.582 -0.335 RESID 39 (A): HA 3.878 3.878 4.164 -0.286 RESID 39 (A): C 175.872 175.872 179.119 -3.247 RESID 39 (A): CA 52.242 52.242 54.879 -2.637 RESID 39 (A): CB 15.191 15.191 18.824 -3.633 RESID 40 (I): N 116.462 116.462 119.264 -2.802 RESID 40 (I): HA 3.444 3.444 3.692 -0.248 RESID 40 (I): C 175.056 175.056 178.314 -3.258 RESID 40 (I): CA 60.848 60.848 63.596 -2.748 RESID 40 (I): CB 33.621 33.621 36.524 -2.903 RESID 41 (E): N 117.817 117.817 119.209 -1.392 RESID 41 (E): HA 3.785 3.785 3.867 -0.082 RESID 41 (E): C 176.503 176.503 178.868 -2.365 RESID 41 (E): CA 56.411 56.411 59.356 -2.946 RESID 41 (E): CB 26.360 26.360 29.772 -3.412 RESID 42 (A): N 120.852 120.852 122.036 -1.184 RESID 42 (A): HA 4.068 4.068 4.082 -0.014 RESID 42 (A): CA 51.977 51.977 54.620 -2.643 RESID 42 (A): CB 15.329 15.329 18.401 -3.072 RESID 43 (L): N 120.443 120.443 119.804 0.639 RESID 43 (L): HA 4.139 4.139 4.185 -0.046 RESID 43 (L): C 176.351 176.351 179.229 -2.878 RESID 43 (L): CA 54.853 54.853 57.679 -2.826 RESID 43 (L): CB 39.586 39.586 42.047 -2.461 RESID 44 (K): N 116.644 116.644 116.389 0.255 RESID 44 (K): HA 4.025 4.025 4.117 -0.092 RESID 44 (K): C 174.406 174.406 178.476 -4.070 RESID 44 (K): CA 55.431 55.431 58.416 -2.985 RESID 44 (K): CB 29.673 29.673 32.323 -2.650 RESID 45 (E): N 115.882 115.882 120.392 -4.510 RESID 45 (E): HA 4.014 4.014 4.132 -0.118 RESID 45 (E): C 174.383 174.383 175.271 -0.888 RESID 45 (E): CA 54.281 54.281 56.052 -1.771 RESID 45 (E): CB 26.997 26.997 28.511 -1.514 RESID 46 (F): N 118.293 118.293 117.618 0.675 RESID 46 (F): HA 4.348 4.348 4.640 -0.292 RESID 46 (F): C 173.933 173.933 174.104 -0.171 RESID 46 (F): CA 55.339 55.339 56.772 -1.433 RESID 46 (F): CB 38.417 38.417 42.030 -3.613 RESID 47 (N): N 117.552 117.552 120.869 -3.317 RESID 47 (N): HA 4.607 4.607 4.806 -0.199 RESID 47 (N): C 172.500 172.500 176.076 -3.576 RESID 47 (N): CA 49.660 49.660 52.495 -2.834 RESID 47 (N): CB 35.186 35.186 39.323 -4.137 RESID 48 (E): N 121.194 121.194 119.722 1.472 RESID 48 (E): HA 3.678 3.678 3.946 -0.268 RESID 48 (E): C 174.313 174.313 178.369 -4.056 RESID 48 (E): CA 58.386 58.386 60.389 -2.003 RESID 48 (E): CB 27.594 27.594 29.636 -2.042 RESID 49 (D): N 115.316 115.316 115.699 -0.383 RESID 49 (D): HA 4.223 4.223 4.556 -0.333 RESID 49 (D): C 176.778 176.778 178.122 -1.344 RESID 49 (D): CA 54.688 54.688 56.453 -1.765 RESID 49 (D): CB 37.441 37.441 40.529 -3.088 RESID 50 (G): N 109.745 109.745 108.136 1.609 RESID 50 (G): C 171.469 171.469 175.364 -3.895 RESID 50 (G): CA 44.341 44.341 46.756 -2.415 RESID 51 (A): N 123.698 123.698 125.242 -1.544 RESID 51 (A): HA 3.367 3.367 3.500 -0.133 RESID 51 (A): C 177.022 177.022 179.167 -2.145 RESID 51 (A): CA 52.163 52.163 54.764 -2.601 RESID 51 (A): CB 16.810 16.810 18.531 -1.721 RESID 52 (L): N 115.728 115.728 118.615 -2.887 RESID 52 (L): HA 3.788 3.788 3.807 -0.019 RESID 52 (L): C 176.760 176.760 178.753 -1.993 RESID 52 (L): CA 55.261 55.261 57.528 -2.267 RESID 52 (L): CB 38.006 38.006 41.685 -3.679 RESID 53 (A): N 123.490 123.490 122.331 1.159 RESID 53 (A): HA 4.020 4.020 3.838 0.182 RESID 53 (A): CA 52.438 52.438 54.841 -2.403 RESID 53 (A): CB 15.446 15.446 17.680 -2.233 RESID 54 (V): N 119.648 119.648 117.507 2.141 RESID 54 (V): HA 3.078 3.078 3.489 -0.411 RESID 54 (V): CA 62.949 62.949 66.384 -3.435 RESID 54 (V): CB 28.357 28.357 30.727 -2.370 RESID 55 (L): N 118.185 118.185 117.907 0.278 RESID 55 (L): HA 3.841 3.841 4.094 -0.253 RESID 55 (L): C 175.988 175.988 179.077 -3.089 RESID 55 (L): CA 54.655 54.655 57.106 -2.451 RESID 55 (L): CB 38.850 38.850 41.372 -2.522 RESID 56 (Q): N 120.271 120.271 120.441 -0.170 RESID 56 (Q): HA 3.755 3.755 3.846 -0.091 RESID 56 (Q): C 174.357 174.357 178.088 -3.731 RESID 56 (Q): CA 55.719 55.719 59.594 -3.875 RESID 56 (Q): CB 25.217 25.217 28.469 -3.252 RESID 57 (Q): N 117.610 117.610 117.198 0.412 RESID 57 (Q): HA 3.995 3.995 4.211 -0.216 RESID 57 (Q): C 177.125 177.125 177.297 -0.172 RESID 57 (Q): CA 56.060 56.060 58.022 -1.962 RESID 57 (Q): CB 25.148 25.148 28.901 -3.752 RESID 58 (F): N 120.365 120.365 118.970 1.395 RESID 58 (F): HA 4.200 4.200 4.471 -0.271 RESID 58 (F): C 172.960 172.960 176.730 -3.770 RESID 58 (F): CA 58.622 58.622 59.883 -1.261 RESID 58 (F): CB 37.309 37.309 39.660 -2.351 RESID 59 (K): N 117.757 117.757 118.045 -0.288 RESID 59 (K): HA 3.627 3.627 3.745 -0.118 RESID 59 (K): C 174.015 174.015 178.227 -4.212 RESID 59 (K): CA 56.227 56.227 58.407 -2.180 RESID 59 (K): CB 29.478 29.478 32.688 -3.210 RESID 60 (D): N 116.580 116.580 120.733 -4.153 RESID 60 (D): HA 4.630 4.630 4.697 -0.067 RESID 60 (D): C 174.154 174.154 174.853 -0.699 RESID 60 (D): CA 51.754 51.754 54.015 -2.261 RESID 60 (D): CB 38.013 38.013 39.587 -1.574 RESID 61 (S): N 117.142 117.142 115.044 2.098 RESID 61 (S): HA 4.383 4.383 4.552 -0.169 RESID 61 (S): C 169.538 169.538 172.504 -2.966 RESID 61 (S): CA 56.682 56.682 57.534 -0.852 RESID 61 (S): CB 61.698 61.698 66.182 -4.484 RESID 62 (D): N 120.580 120.580 120.783 -0.203 RESID 62 (D): HA 4.550 4.550 4.722 -0.172 RESID 62 (D): CA 50.266 50.266 53.615 -3.349 RESID 62 (D): CB 36.179 36.179 40.636 -4.457 RESID 63 (L): N 126.269 126.269 125.211 1.058 RESID 63 (L): HA 3.811 3.811 4.337 -0.526 RESID 63 (L): CA 51.921 51.921 53.841 -1.920 RESID 63 (L): CB 39.003 39.003 41.783 -2.780 RESID 64 (S): N 116.388 116.388 116.462 -0.074 RESID 64 (S): HA 3.862 3.862 4.048 -0.186 RESID 64 (S): C 172.812 172.812 173.965 -1.153 RESID 64 (S): CA 58.914 58.914 59.733 -0.820 RESID 64 (S): CB 59.851 59.851 63.274 -3.423 RESID 65 (H): N 117.601 117.601 116.039 1.562 RESID 65 (H): HA 4.713 4.713 4.226 0.487 RESID 65 (H): C 171.008 171.008 174.397 -3.389 RESID 65 (H): CA 52.236 52.236 56.944 -4.708 RESID 65 (H): CB 25.765 25.765 27.758 -1.993 RESID 66 (V): N 121.466 121.466 120.871 0.595 RESID 66 (V): HA 3.857 3.857 4.046 -0.189 RESID 66 (V): C 172.336 172.336 177.238 -4.902 RESID 66 (V): CA 59.147 59.147 62.577 -3.430 RESID 66 (V): CB 29.577 29.577 31.587 -2.010 RESID 67 (Q): N 127.282 127.282 127.014 0.268 RESID 67 (Q): HA 4.149 4.149 4.067 0.082 RESID 67 (Q): CA 55.100 55.100 58.901 -3.801 RESID 67 (Q): CB 26.315 26.315 28.870 -2.555 RESID 68 (N): N 117.044 117.044 118.401 -1.357 RESID 68 (N): HA 4.935 4.935 4.916 0.019 RESID 68 (N): CA 48.730 48.730 52.251 -3.521 RESID 68 (N): CB 35.131 35.131 39.234 -4.103 RESID 69 (K): N 125.145 125.145 124.021 1.124 RESID 69 (K): HA 3.933 3.933 4.211 -0.278 RESID 69 (K): CA 57.605 57.605 58.718 -1.113 RESID 69 (K): CB 30.295 30.295 31.937 -1.642 RESID 70 (S): N 116.020 116.020 115.485 0.535 RESID 70 (S): HA 4.220 4.220 4.169 0.051 RESID 70 (S): CA 59.898 59.898 61.950 -2.052 RESID 70 (S): CB 59.848 59.848 62.283 -2.435 RESID 71 (A): N 123.444 123.444 123.764 -0.320 RESID 71 (A): HA 3.974 3.974 4.242 -0.268 RESID 71 (A): CA 51.870 51.870 54.374 -2.504 RESID 71 (A): CB 15.067 15.067 18.183 -3.116 RESID 72 (F): N 120.178 120.178 120.734 -0.556 RESID 72 (F): HA 4.142 4.142 4.287 -0.145 RESID 72 (F): C 175.653 175.653 176.971 -1.318 RESID 72 (F): CA 58.917 58.917 60.808 -1.891 RESID 72 (F): CB 37.354 37.354 39.632 -2.278 RESID 73 (L): N 121.921 121.921 121.672 0.249 RESID 73 (L): HA 3.753 3.753 3.643 0.110 RESID 73 (L): C 175.921 175.921 178.543 -2.622 RESID 73 (L): CA 55.684 55.684 58.571 -2.887 RESID 73 (L): CB 37.424 37.424 40.939 -3.515 RESID 74 (C): N 116.964 116.964 116.716 0.248 RESID 74 (C): HA 4.112 4.112 4.149 -0.037 RESID 74 (C): C 174.901 174.901 176.848 -1.947 RESID 74 (C): CA 61.104 61.104 62.280 -1.176 RESID 74 (C): CB 23.632 23.632 26.709 -3.077 RESID 75 (G): N 110.524 110.524 108.723 1.801 RESID 75 (G): C 173.633 173.633 175.839 -2.206 RESID 75 (G): CA 44.385 44.385 47.409 -3.024 RESID 76 (V): N 124.398 124.398 123.785 0.613 RESID 76 (V): HA 3.511 3.511 3.623 -0.112 RESID 76 (V): CA 63.391 63.391 66.803 -3.412 RESID 76 (V): CB 28.499 28.499 31.559 -3.060 RESID 77 (M): N 118.057 118.057 118.188 -0.131 RESID 77 (M): HA 3.755 3.755 4.063 -0.308 RESID 77 (M): CA 57.770 57.770 59.703 -1.933 RESID 77 (M): CB 31.029 31.029 31.857 -0.828 RESID 78 (K): N 118.765 118.765 119.451 -0.686 RESID 78 (K): HA 3.967 3.967 3.964 0.003 RESID 78 (K): CA 57.157 57.157 60.244 -3.087 RESID 78 (K): CB 29.592 29.592 32.352 -2.760 RESID 79 (T): N 114.076 114.076 115.199 -1.123 RESID 79 (T): HA 3.893 3.893 3.955 -0.062 RESID 79 (T): CA 62.715 62.715 66.474 -3.759 RESID 79 (T): CB 65.978 65.978 68.797 -2.819 RESID 80 (Y): N 123.194 123.194 118.853 4.341 RESID 80 (Y): HA 4.018 4.018 4.281 -0.263 RESID 80 (Y): CA 58.832 58.832 61.241 -2.409 RESID 80 (Y): CB 36.159 36.159 38.380 -2.221 RESID 81 (R): N 118.541 118.541 117.392 1.149 RESID 81 (R): HA 4.056 4.056 4.236 -0.180 RESID 81 (R): CA 55.189 55.189 58.312 -3.123 RESID 81 (R): CB 27.670 27.670 30.670 -3.000 RESID 82 (Q): N 117.664 117.664 118.035 -0.371 RESID 82 (Q): HA 4.111 4.111 4.623 -0.512 RESID 82 (Q): CA 53.880 53.880 54.783 -0.903 RESID 82 (Q): CB 25.988 25.988 29.155 -3.167 RESID 83 (R): N 119.552 119.552 119.372 0.180 RESID 83 (R): HA 4.115 4.115 4.343 -0.228 RESID 83 (R): CA 53.889 53.889 56.641 -2.752 RESID 83 (R): CB 27.811 27.811 30.436 -2.625 RESID 84 (E): N 121.362 121.362 118.399 2.963 RESID 84 (E): HA 4.133 4.133 4.306 -0.173 RESID 84 (E): CA 53.838 53.838 56.071 -2.233 RESID 84 (E): CB 27.445 27.445 28.360 -0.915 N HA C CA CB H RESID 3 (E): 1.070 0.197 -4.057 -4.002 -2.878 ----- RESID 4 (N): -0.852 0.115 -4.288 -3.917 -1.373 ----- RESID 5 (F): -0.667 -0.165 ----- -2.920 -2.447 ----- RESID 6 (Q): 0.576 -0.427 -3.805 -3.419 -2.983 ----- RESID 7 (T): -2.973 -0.054 -2.830 -3.335 -2.801 ----- RESID 8 (L): -0.307 -0.220 -2.696 -2.795 -1.952 ----- RESID 9 (L): 2.126 -0.195 0.530 -2.506 -2.364 ----- RESID 10 (D): 4.420 -0.390 -1.731 -1.295 -4.346 ----- RESID 11 (A): 0.413 -0.096 -3.219 -3.093 -3.515 ----- RESID 12 (G): -0.419 ----- -2.244 -2.583 ----- ----- RESID 13 (L): -1.250 -0.483 ----- -1.807 -4.041 ----- RESID 14 (P): ----- -0.201 -2.781 -2.639 -3.047 ----- RESID 15 (Q): 2.543 -0.230 -2.781 -2.575 -3.341 ----- RESID 16 (K): -2.319 -0.135 -1.896 -2.648 -1.954 ----- RESID 17 (V): -0.623 -0.428 -4.113 -2.580 -2.166 ----- RESID 18 (A): -0.767 -0.266 -3.373 -3.049 -2.457 ----- RESID 19 (E): -2.222 -0.040 -3.258 -2.919 -2.411 ----- RESID 20 (K): 1.915 -0.115 -3.365 -3.804 -5.135 ----- RESID 21 (L): -0.251 -0.200 -3.727 -2.849 -3.822 ----- RESID 22 (D): -1.800 -0.159 -3.461 -2.408 -1.544 ----- RESID 23 (E): -1.560 -0.203 -1.353 -2.191 -2.499 ----- RESID 24 (I): 2.508 -0.010 -1.828 -0.654 -2.630 ----- RESID 25 (Y): 5.967 -0.282 2.172 -1.953 -3.876 ----- RESID 26 (V): 4.163 -0.357 -1.866 -1.291 -3.333 ----- RESID 27 (A): -0.551 -0.218 -1.828 -0.613 -1.284 ----- RESID 28 (G): -2.914 ----- -2.488 -3.675 ----- ----- RESID 29 (L): 0.205 -0.205 -2.934 -1.953 -2.628 ----- RESID 30 (V): -0.644 -0.373 -4.063 -3.539 -2.400 ----- RESID 31 (A): 2.979 -0.450 -2.659 -3.351 -2.632 ----- RESID 32 (H): 2.189 -0.006 -2.612 -1.845 -2.810 ----- RESID 33 (S): -3.385 -0.225 -2.317 -1.038 -2.213 ----- RESID 34 (D): -2.263 -0.173 ----- -1.124 -1.778 ----- RESID 35 (L): -0.823 -0.013 ----- -4.191 -3.761 ----- RESID 36 (D): 6.825 -0.312 -3.483 -2.873 -2.890 ----- RESID 37 (E): -0.015 -0.188 -2.475 -2.894 -3.294 ----- RESID 38 (R): 0.484 -0.179 -2.154 -2.577 0.803 ----- RESID 39 (A): -0.335 -0.286 -3.247 -2.637 -3.633 ----- RESID 40 (I): -2.802 -0.248 -3.258 -2.748 -2.903 ----- RESID 41 (E): -1.392 -0.082 -2.365 -2.946 -3.412 ----- RESID 42 (A): -1.184 -0.014 ----- -2.643 -3.072 ----- RESID 43 (L): 0.639 -0.046 -2.878 -2.826 -2.461 ----- RESID 44 (K): 0.255 -0.092 -4.070 -2.985 -2.650 ----- RESID 45 (E): -4.510 -0.118 -0.888 -1.771 -1.514 ----- RESID 46 (F): 0.675 -0.292 -0.171 -1.433 -3.613 ----- RESID 47 (N): -3.317 -0.199 -3.576 -2.834 -4.137 ----- RESID 48 (E): 1.472 -0.268 -4.056 -2.003 -2.042 ----- RESID 49 (D): -0.383 -0.333 -1.344 -1.765 -3.088 ----- RESID 50 (G): 1.609 ----- -3.895 -2.415 ----- ----- RESID 51 (A): -1.544 -0.133 -2.145 -2.601 -1.721 ----- RESID 52 (L): -2.887 -0.019 -1.993 -2.267 -3.679 ----- RESID 53 (A): 1.159 0.182 ----- -2.403 -2.233 ----- RESID 54 (V): 2.141 -0.411 ----- -3.435 -2.370 ----- RESID 55 (L): 0.278 -0.253 -3.089 -2.451 -2.522 ----- RESID 56 (Q): -0.170 -0.091 -3.731 -3.875 -3.252 ----- RESID 57 (Q): 0.412 -0.216 -0.172 -1.962 -3.752 ----- RESID 58 (F): 1.395 -0.271 -3.770 -1.261 -2.351 ----- RESID 59 (K): -0.288 -0.118 -4.212 -2.180 -3.210 ----- RESID 60 (D): -4.153 -0.067 -0.699 -2.261 -1.574 ----- RESID 61 (S): 2.098 -0.169 -2.966 -0.852 -4.484 ----- RESID 62 (D): -0.203 -0.172 ----- -3.349 -4.457 ----- RESID 63 (L): 1.058 -0.526 ----- -1.920 -2.780 ----- RESID 64 (S): -0.074 -0.186 -1.153 -0.820 -3.423 ----- RESID 65 (H): 1.562 0.487 -3.389 -4.708 -1.993 ----- RESID 66 (V): 0.595 -0.189 -4.902 -3.430 -2.010 ----- RESID 67 (Q): 0.268 0.082 ----- -3.801 -2.555 ----- RESID 68 (N): -1.357 0.019 ----- -3.521 -4.103 ----- RESID 69 (K): 1.124 -0.278 ----- -1.113 -1.642 ----- RESID 70 (S): 0.535 0.051 ----- -2.052 -2.435 ----- RESID 71 (A): -0.320 -0.268 ----- -2.504 -3.116 ----- RESID 72 (F): -0.556 -0.145 -1.318 -1.891 -2.278 ----- RESID 73 (L): 0.249 0.110 -2.622 -2.887 -3.515 ----- RESID 74 (C): 0.248 -0.037 -1.947 -1.176 -3.077 ----- RESID 75 (G): 1.801 ----- -2.206 -3.024 ----- ----- RESID 76 (V): 0.613 -0.112 ----- -3.412 -3.060 ----- RESID 77 (M): -0.131 -0.308 ----- -1.933 -0.828 ----- RESID 78 (K): -0.686 0.003 ----- -3.087 -2.760 ----- RESID 79 (T): -1.123 -0.062 ----- -3.759 -2.819 ----- RESID 80 (Y): 4.341 -0.263 ----- -2.409 -2.221 ----- RESID 81 (R): 1.149 -0.180 ----- -3.123 -3.000 ----- RESID 82 (Q): -0.371 -0.512 ----- -0.903 -3.167 ----- RESID 83 (R): 0.180 -0.228 ----- -2.752 -2.625 ----- RESID 84 (E): 2.963 -0.173 ----- -2.233 -0.915 ----- DATA CS_STAT_INFO N RMS: 2.080 ppm Count: 82 Average Difference: -0.199 +/- 2.083 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 80 Average Difference: 0.170 +/- 0.169 ppm DATA CS_STAT_INFO C RMS: 2.892 ppm Count: 60 Average Difference: 2.595 +/- 1.287 ppm DATA CS_STAT_INFO CA RMS: 2.664 ppm Count: 83 Average Difference: 2.506 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 2.916 ppm Count: 79 Average Difference: 2.761 +/- 0.941 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.046 119.046 114.015 5.031 RESID 2 (S): HA 4.509 4.509 4.814 -0.305 RESID 2 (S): C 172.827 172.827 174.055 -1.228 RESID 2 (S): CA 55.872 55.872 57.297 -1.425 RESID 2 (S): CB 61.645 61.645 65.963 -4.318 RESID 3 (E): N 121.401 121.401 119.397 2.004 RESID 3 (E): HA 4.172 4.172 4.222 -0.050 RESID 3 (E): C 174.375 174.375 176.608 -2.233 RESID 3 (E): CA 55.645 55.645 58.063 -2.418 RESID 3 (E): CB 26.263 26.263 28.725 -2.462 RESID 4 (N): N 117.467 117.467 116.510 0.957 RESID 4 (N): HA 4.539 4.539 4.601 -0.062 RESID 4 (N): C 172.792 172.792 176.096 -3.304 RESID 4 (N): CA 51.568 51.568 54.070 -2.502 RESID 4 (N): CB 36.628 36.628 38.948 -2.320 RESID 5 (F): N 121.588 121.588 122.919 -1.331 RESID 5 (F): HA 3.979 3.979 4.151 -0.172 RESID 5 (F): CA 58.679 58.679 61.581 -2.902 RESID 5 (F): CB 36.226 36.226 39.113 -2.887 RESID 6 (Q): N 117.868 117.868 117.336 0.532 RESID 6 (Q): HA 3.478 3.478 3.741 -0.263 RESID 6 (Q): C 174.670 174.670 177.591 -2.921 RESID 6 (Q): CA 55.301 55.301 58.640 -3.339 RESID 6 (Q): CB 25.257 25.257 27.787 -2.530 RESID 7 (T): N 114.124 114.124 115.897 -1.773 RESID 7 (T): HA 3.862 3.862 3.887 -0.025 RESID 7 (T): C 173.949 173.949 176.705 -2.756 RESID 7 (T): CA 62.909 62.909 66.211 -3.302 RESID 7 (T): CB 65.814 65.814 68.003 -2.189 RESID 8 (L): N 121.809 121.809 120.976 0.833 RESID 8 (L): HA 3.893 3.893 4.053 -0.160 RESID 8 (L): C 175.915 175.915 178.364 -2.449 RESID 8 (L): CA 54.612 54.612 56.920 -2.308 RESID 8 (L): CB 39.027 39.027 40.324 -1.297 RESID 9 (L): N 119.407 119.407 117.127 2.280 RESID 9 (L): HA 3.999 3.999 4.014 -0.015 RESID 9 (L): C 179.642 179.642 178.309 1.333 RESID 9 (L): CA 54.393 54.393 56.531 -2.138 RESID 9 (L): CB 38.343 38.343 40.233 -1.890 RESID 10 (D): N 122.019 122.019 117.679 4.340 RESID 10 (D): HA 4.229 4.229 4.588 -0.359 RESID 10 (D): C 174.743 174.743 176.404 -1.661 RESID 10 (D): CA 53.829 53.829 54.400 -0.571 RESID 10 (D): CB 36.965 36.965 41.405 -4.440 RESID 11 (A): N 121.088 121.088 121.218 -0.130 RESID 11 (A): HA 4.208 4.208 4.421 -0.213 RESID 11 (A): C 174.553 174.553 177.521 -2.968 RESID 11 (A): CA 49.682 49.682 52.247 -2.565 RESID 11 (A): CB 15.391 15.391 19.068 -3.677 RESID 12 (G): N 104.096 104.096 106.062 -1.966 RESID 12 (G): C 172.183 172.183 174.311 -2.128 RESID 12 (G): CA 42.150 42.150 45.329 -3.179 RESID 13 (L): N 120.523 120.523 120.015 0.508 RESID 13 (L): HA 4.365 4.365 4.857 -0.492 RESID 13 (L): CA 50.153 50.153 51.441 -1.288 RESID 13 (L): CB 38.486 38.486 42.879 -4.393 RESID 14 (P): HA 4.351 4.351 4.584 -0.233 RESID 14 (P): C 174.611 174.611 177.054 -2.443 RESID 14 (P): CA 59.728 59.728 62.383 -2.655 RESID 14 (P): CB 29.803 29.803 32.715 -2.912 RESID 15 (Q): N 124.429 124.429 119.836 4.593 RESID 15 (Q): HA 3.689 3.689 3.999 -0.310 RESID 15 (Q): C 174.848 174.848 177.755 -2.907 RESID 15 (Q): CA 57.850 57.850 59.712 -1.862 RESID 15 (Q): CB 25.333 25.333 28.706 -3.373 RESID 16 (K): N 115.638 115.638 118.893 -3.255 RESID 16 (K): HA 4.022 4.022 4.324 -0.302 RESID 16 (K): C 176.800 176.800 179.053 -2.253 RESID 16 (K): CA 56.624 56.624 59.300 -2.676 RESID 16 (K): CB 29.837 29.837 31.328 -1.491 RESID 17 (V): N 118.513 118.513 118.659 -0.146 RESID 17 (V): HA 3.390 3.390 3.746 -0.356 RESID 17 (V): C 173.946 173.946 177.795 -3.849 RESID 17 (V): CA 62.811 62.811 66.452 -3.641 RESID 17 (V): CB 29.088 29.088 31.537 -2.449 RESID 18 (A): N 121.811 121.811 122.180 -0.369 RESID 18 (A): HA 3.733 3.733 3.928 -0.195 RESID 18 (A): C 176.571 176.571 180.032 -3.461 RESID 18 (A): CA 52.519 52.519 55.403 -2.884 RESID 18 (A): CB 15.616 15.616 17.953 -2.337 RESID 19 (E): N 116.183 116.183 116.915 -0.732 RESID 19 (E): HA 3.913 3.913 4.263 -0.350 RESID 19 (E): C 176.184 176.184 178.478 -2.294 RESID 19 (E): CA 56.832 56.832 58.613 -1.781 RESID 19 (E): CB 27.114 27.114 29.895 -2.781 RESID 20 (K): N 120.202 120.202 116.143 4.059 RESID 20 (K): HA 4.063 4.063 4.467 -0.404 RESID 20 (K): C 175.707 175.707 178.146 -2.439 RESID 20 (K): CA 54.340 54.340 56.784 -2.444 RESID 20 (K): CB 27.152 27.152 33.520 -6.368 RESID 21 (L): N 120.188 120.188 123.173 -2.985 RESID 21 (L): HA 3.904 3.904 4.177 -0.273 RESID 21 (L): C 175.138 175.138 178.818 -3.680 RESID 21 (L): CA 54.762 54.762 56.843 -2.081 RESID 21 (L): CB 38.389 38.389 41.606 -3.217 RESID 22 (D): N 118.729 118.729 120.399 -1.670 RESID 22 (D): HA 4.425 4.425 4.548 -0.123 RESID 22 (D): C 175.147 175.147 178.142 -2.995 RESID 22 (D): CA 55.276 55.276 57.943 -2.667 RESID 22 (D): CB 39.303 39.303 40.921 -1.618 RESID 23 (E): N 117.201 117.201 118.624 -1.423 RESID 23 (E): HA 3.889 3.889 4.077 -0.188 RESID 23 (E): C 177.140 177.140 178.357 -1.217 RESID 23 (E): CA 56.749 56.749 58.915 -2.166 RESID 23 (E): CB 27.041 27.041 29.413 -2.372 RESID 24 (I): N 121.465 121.465 118.938 2.527 RESID 24 (I): HA 3.607 3.607 3.600 0.007 RESID 24 (I): C 174.918 174.918 177.822 -2.904 RESID 24 (I): CA 63.184 63.184 63.866 -0.682 RESID 24 (I): CB 34.967 34.967 36.573 -1.606 RESID 25 (Y): N 120.955 120.955 119.001 1.954 RESID 25 (Y): HA 4.812 4.812 4.775 0.037 RESID 25 (Y): C 179.018 179.018 179.202 -0.184 RESID 25 (Y): CA 56.172 56.172 60.450 -4.278 RESID 25 (Y): CB 34.419 34.419 38.278 -3.859 RESID 26 (V): N 123.429 123.429 119.038 4.391 RESID 26 (V): HA 3.591 3.591 3.749 -0.158 RESID 26 (V): C 175.383 175.383 177.228 -1.845 RESID 26 (V): CA 63.501 63.501 65.501 -2.000 RESID 26 (V): CB 28.993 28.993 31.334 -2.341 RESID 27 (A): N 120.082 120.082 118.695 1.387 RESID 27 (A): HA 4.205 4.205 4.267 -0.062 RESID 27 (A): C 175.640 175.640 178.207 -2.567 RESID 27 (A): CA 50.270 50.270 52.280 -2.010 RESID 27 (A): CB 15.992 15.992 18.988 -2.996 RESID 28 (G): N 105.543 105.543 107.310 -1.767 RESID 28 (G): C 172.315 172.315 175.269 -2.954 RESID 28 (G): CA 42.539 42.539 46.151 -3.612 RESID 29 (L): N 119.155 119.155 119.538 -0.383 RESID 29 (L): HA 4.005 4.005 4.056 -0.051 RESID 29 (L): C 173.807 173.807 177.243 -3.436 RESID 29 (L): CA 54.080 54.080 56.600 -2.520 RESID 29 (L): CB 39.786 39.786 42.020 -2.234 RESID 30 (V): N 109.334 109.334 109.907 -0.573 RESID 30 (V): HA 4.216 4.216 4.590 -0.374 RESID 30 (V): C 170.244 170.244 174.310 -4.066 RESID 30 (V): CA 56.444 56.444 58.757 -2.313 RESID 30 (V): CB 32.365 32.365 34.896 -2.531 RESID 31 (A): N 126.238 126.238 123.501 2.737 RESID 31 (A): HA 4.559 4.559 4.848 -0.289 RESID 31 (A): C 176.016 176.016 178.370 -2.354 RESID 31 (A): CA 47.470 47.470 50.522 -3.052 RESID 31 (A): CB 18.040 18.040 21.365 -3.325 RESID 32 (H): N 120.680 120.680 118.030 2.650 RESID 32 (H): HA 3.990 3.990 4.168 -0.178 RESID 32 (H): C 174.379 174.379 175.411 -1.032 RESID 32 (H): CA 56.668 56.668 57.385 -0.717 RESID 32 (H): CB 26.452 26.452 29.288 -2.836 RESID 33 (S): N 109.997 109.997 113.658 -3.661 RESID 33 (S): HA 4.125 4.125 4.564 -0.439 RESID 33 (S): C 172.444 172.444 174.291 -1.847 RESID 33 (S): CA 56.158 56.158 57.985 -1.827 RESID 33 (S): CB 60.045 60.045 63.590 -3.545 RESID 34 (D): N 119.785 119.785 122.440 -2.655 RESID 34 (D): HA 4.520 4.520 4.604 -0.084 RESID 34 (D): CA 53.516 53.516 55.790 -2.274 RESID 34 (D): CB 39.490 39.490 41.475 -1.985 RESID 35 (L): N 118.248 118.248 120.480 -2.232 RESID 35 (L): HA 4.453 4.453 4.408 0.045 RESID 35 (L): CA 50.364 50.364 55.106 -4.742 RESID 35 (L): CB 38.642 38.642 41.358 -2.716 RESID 36 (D): N 122.922 122.922 124.302 -1.380 RESID 36 (D): HA 4.425 4.425 4.657 -0.232 RESID 36 (D): C 173.050 173.050 177.554 -4.504 RESID 36 (D): CA 49.746 49.746 53.524 -3.778 RESID 36 (D): CB 39.169 39.169 42.394 -3.225 RESID 37 (E): N 119.277 119.277 122.123 -2.846 RESID 37 (E): HA 3.826 3.826 3.936 -0.110 RESID 37 (E): C 175.878 175.878 178.204 -2.326 RESID 37 (E): CA 56.924 56.924 60.380 -3.456 RESID 37 (E): CB 26.411 26.411 29.672 -3.261 RESID 38 (R): N 117.965 117.965 117.202 0.763 RESID 38 (R): HA 3.932 3.932 4.090 -0.158 RESID 38 (R): C 176.285 176.285 178.532 -2.247 RESID 38 (R): CA 55.806 55.806 58.736 -2.930 RESID 38 (R): CB 30.966 30.966 29.611 1.355 RESID 39 (A): N 123.247 123.247 122.010 1.237 RESID 39 (A): HA 3.878 3.878 4.339 -0.461 RESID 39 (A): C 175.872 175.872 179.152 -3.280 RESID 39 (A): CA 52.242 52.242 54.370 -2.128 RESID 39 (A): CB 15.191 15.191 18.820 -3.629 RESID 40 (I): N 116.462 116.462 119.121 -2.659 RESID 40 (I): HA 3.444 3.444 3.769 -0.325 RESID 40 (I): C 175.056 175.056 178.014 -2.958 RESID 40 (I): CA 60.848 60.848 63.343 -2.495 RESID 40 (I): CB 33.621 33.621 36.519 -2.898 RESID 41 (E): N 117.817 117.817 120.684 -2.867 RESID 41 (E): HA 3.785 3.785 3.977 -0.192 RESID 41 (E): C 176.503 176.503 178.666 -2.163 RESID 41 (E): CA 56.411 56.411 59.403 -2.992 RESID 41 (E): CB 26.360 26.360 29.293 -2.933 RESID 42 (A): N 120.852 120.852 121.325 -0.473 RESID 42 (A): HA 4.068 4.068 4.123 -0.055 RESID 42 (A): CA 51.977 51.977 54.748 -2.771 RESID 42 (A): CB 15.329 15.329 18.356 -3.027 RESID 43 (L): N 120.443 120.443 120.453 -0.010 RESID 43 (L): HA 4.139 4.139 4.124 0.015 RESID 43 (L): C 176.351 176.351 179.558 -3.207 RESID 43 (L): CA 54.853 54.853 57.735 -2.882 RESID 43 (L): CB 39.586 39.586 41.981 -2.395 RESID 44 (K): N 116.644 116.644 115.725 0.919 RESID 44 (K): HA 4.025 4.025 4.095 -0.070 RESID 44 (K): C 174.406 174.406 177.754 -3.348 RESID 44 (K): CA 55.431 55.431 58.528 -3.097 RESID 44 (K): CB 29.673 29.673 31.990 -2.317 RESID 45 (E): N 115.882 115.882 116.809 -0.927 RESID 45 (E): HA 4.014 4.014 4.133 -0.119 RESID 45 (E): C 174.383 174.383 177.072 -2.689 RESID 45 (E): CA 54.281 54.281 57.337 -3.056 RESID 45 (E): CB 26.997 26.997 29.933 -2.936 RESID 46 (F): N 118.293 118.293 118.801 -0.508 RESID 46 (F): HA 4.348 4.348 4.520 -0.172 RESID 46 (F): C 173.933 173.933 175.159 -1.226 RESID 46 (F): CA 55.339 55.339 57.834 -2.495 RESID 46 (F): CB 38.417 38.417 40.105 -1.688 RESID 47 (N): N 117.552 117.552 119.366 -1.814 RESID 47 (N): HA 4.607 4.607 4.734 -0.127 RESID 47 (N): C 172.500 172.500 176.372 -3.872 RESID 47 (N): CA 49.660 49.660 52.533 -2.873 RESID 47 (N): CB 35.186 35.186 39.784 -4.598 RESID 48 (E): N 121.194 121.194 118.617 2.577 RESID 48 (E): HA 3.678 3.678 4.017 -0.339 RESID 48 (E): C 174.313 174.313 177.785 -3.472 RESID 48 (E): CA 58.386 58.386 59.717 -1.331 RESID 48 (E): CB 27.594 27.594 29.575 -1.981 RESID 49 (D): N 115.316 115.316 117.403 -2.087 RESID 49 (D): HA 4.223 4.223 4.665 -0.442 RESID 49 (D): C 176.778 176.778 178.123 -1.345 RESID 49 (D): CA 54.688 54.688 55.526 -0.838 RESID 49 (D): CB 37.441 37.441 41.573 -4.132 RESID 50 (G): N 109.745 109.745 108.747 0.998 RESID 50 (G): C 171.469 171.469 175.541 -4.072 RESID 50 (G): CA 44.341 44.341 47.269 -2.928 RESID 51 (A): N 123.698 123.698 124.534 -0.836 RESID 51 (A): HA 3.367 3.367 3.605 -0.238 RESID 51 (A): C 177.022 177.022 178.820 -1.798 RESID 51 (A): CA 52.163 52.163 54.809 -2.646 RESID 51 (A): CB 16.810 16.810 18.576 -1.766 RESID 52 (L): N 115.728 115.728 119.437 -3.709 RESID 52 (L): HA 3.788 3.788 3.925 -0.137 RESID 52 (L): C 176.760 176.760 178.556 -1.796 RESID 52 (L): CA 55.261 55.261 57.256 -1.995 RESID 52 (L): CB 38.006 38.006 41.298 -3.292 RESID 53 (A): N 123.490 123.490 121.819 1.671 RESID 53 (A): HA 4.020 4.020 3.796 0.224 RESID 53 (A): CA 52.438 52.438 55.374 -2.936 RESID 53 (A): CB 15.446 15.446 17.456 -2.010 RESID 54 (V): N 119.648 119.648 118.138 1.510 RESID 54 (V): HA 3.078 3.078 3.415 -0.337 RESID 54 (V): CA 62.949 62.949 65.619 -2.670 RESID 54 (V): CB 28.357 28.357 30.740 -2.383 RESID 55 (L): N 118.185 118.185 119.290 -1.105 RESID 55 (L): HA 3.841 3.841 3.985 -0.144 RESID 55 (L): C 175.988 175.988 178.921 -2.933 RESID 55 (L): CA 54.655 54.655 58.034 -3.379 RESID 55 (L): CB 38.850 38.850 41.313 -2.463 RESID 56 (Q): N 120.271 120.271 117.577 2.694 RESID 56 (Q): HA 3.755 3.755 3.998 -0.243 RESID 56 (Q): C 174.357 174.357 177.931 -3.574 RESID 56 (Q): CA 55.719 55.719 58.517 -2.798 RESID 56 (Q): CB 25.217 25.217 28.339 -3.122 RESID 57 (Q): N 117.610 117.610 117.517 0.093 RESID 57 (Q): HA 3.995 3.995 4.306 -0.311 RESID 57 (Q): C 177.125 177.125 177.013 0.112 RESID 57 (Q): CA 56.060 56.060 58.053 -1.993 RESID 57 (Q): CB 25.148 25.148 29.597 -4.449 RESID 58 (F): N 120.365 120.365 118.811 1.554 RESID 58 (F): HA 4.200 4.200 4.506 -0.306 RESID 58 (F): C 172.960 172.960 178.254 -5.294 RESID 58 (F): CA 58.622 58.622 59.578 -0.956 RESID 58 (F): CB 37.309 37.309 39.701 -2.392 RESID 59 (K): N 117.757 117.757 120.478 -2.721 RESID 59 (K): HA 3.627 3.627 3.803 -0.176 RESID 59 (K): C 174.015 174.015 177.272 -3.257 RESID 59 (K): CA 56.227 56.227 58.837 -2.610 RESID 59 (K): CB 29.478 29.478 32.156 -2.678 RESID 60 (D): N 116.580 116.580 115.265 1.315 RESID 60 (D): HA 4.630 4.630 4.644 -0.014 RESID 60 (D): C 174.154 174.154 176.020 -1.866 RESID 60 (D): CA 51.754 51.754 54.376 -2.622 RESID 60 (D): CB 38.013 38.013 41.018 -3.005 RESID 61 (S): N 117.142 117.142 115.301 1.841 RESID 61 (S): HA 4.383 4.383 4.510 -0.127 RESID 61 (S): C 169.538 169.538 174.897 -5.359 RESID 61 (S): CA 56.682 56.682 58.550 -1.868 RESID 61 (S): CB 61.698 61.698 64.159 -2.462 RESID 62 (D): N 120.580 120.580 125.267 -4.687 RESID 62 (D): HA 4.550 4.550 4.618 -0.068 RESID 62 (D): CA 50.266 50.266 54.434 -4.168 RESID 62 (D): CB 36.179 36.179 39.045 -2.866 RESID 63 (L): N 126.269 126.269 120.405 5.864 RESID 63 (L): HA 3.811 3.811 3.824 -0.013 RESID 63 (L): CA 51.921 51.921 55.772 -3.851 RESID 63 (L): CB 39.003 39.003 41.028 -2.025 RESID 64 (S): N 116.388 116.388 116.515 -0.127 RESID 64 (S): HA 3.862 3.862 4.049 -0.187 RESID 64 (S): C 172.812 172.812 175.967 -3.155 RESID 64 (S): CA 58.914 58.914 60.797 -1.883 RESID 64 (S): CB 59.851 59.851 62.685 -2.834 RESID 65 (H): N 117.601 117.601 120.266 -2.665 RESID 65 (H): HA 4.713 4.713 4.595 0.118 RESID 65 (H): C 171.008 171.008 173.880 -2.872 RESID 65 (H): CA 52.236 52.236 55.580 -3.344 RESID 65 (H): CB 25.765 25.765 28.473 -2.708 RESID 66 (V): N 121.466 121.466 121.566 -0.100 RESID 66 (V): HA 3.857 3.857 4.284 -0.427 RESID 66 (V): C 172.336 172.336 175.619 -3.283 RESID 66 (V): CA 59.147 59.147 61.543 -2.396 RESID 66 (V): CB 29.577 29.577 34.487 -4.910 RESID 67 (Q): N 127.282 127.282 126.902 0.380 RESID 67 (Q): HA 4.149 4.149 4.157 -0.008 RESID 67 (Q): CA 55.100 55.100 58.943 -3.843 RESID 67 (Q): CB 26.315 26.315 29.044 -2.729 RESID 68 (N): N 117.044 117.044 119.893 -2.849 RESID 68 (N): HA 4.935 4.935 4.638 0.297 RESID 68 (N): CA 48.730 48.730 53.654 -4.925 RESID 68 (N): CB 35.131 35.131 37.587 -2.456 RESID 69 (K): N 125.145 125.145 122.622 2.523 RESID 69 (K): HA 3.933 3.933 4.081 -0.148 RESID 69 (K): CA 57.605 57.605 59.252 -1.647 RESID 69 (K): CB 30.295 30.295 32.146 -1.851 RESID 70 (S): N 116.020 116.020 115.586 0.434 RESID 70 (S): HA 4.220 4.220 4.251 -0.031 RESID 70 (S): CA 59.898 59.898 61.690 -1.792 RESID 70 (S): CB 59.848 59.848 62.705 -2.857 RESID 71 (A): N 123.444 123.444 125.367 -1.923 RESID 71 (A): HA 3.974 3.974 4.110 -0.136 RESID 71 (A): CA 51.870 51.870 54.729 -2.859 RESID 71 (A): CB 15.067 15.067 18.441 -3.374 RESID 72 (F): N 120.178 120.178 120.077 0.101 RESID 72 (F): HA 4.142 4.142 4.277 -0.135 RESID 72 (F): C 175.653 175.653 177.154 -1.501 RESID 72 (F): CA 58.917 58.917 61.335 -2.418 RESID 72 (F): CB 37.354 37.354 39.556 -2.202 RESID 73 (L): N 121.921 121.921 121.540 0.381 RESID 73 (L): HA 3.753 3.753 3.453 0.300 RESID 73 (L): C 175.921 175.921 178.508 -2.587 RESID 73 (L): CA 55.684 55.684 58.304 -2.620 RESID 73 (L): CB 37.424 37.424 40.745 -3.321 RESID 74 (C): N 116.964 116.964 117.881 -0.917 RESID 74 (C): HA 4.112 4.112 4.055 0.057 RESID 74 (C): C 174.901 174.901 177.128 -2.227 RESID 74 (C): CA 61.104 61.104 63.345 -2.241 RESID 74 (C): CB 23.632 23.632 26.575 -2.943 RESID 75 (G): N 110.524 110.524 108.182 2.342 RESID 75 (G): C 173.633 173.633 175.874 -2.241 RESID 75 (G): CA 44.385 44.385 47.188 -2.803 RESID 76 (V): N 124.398 124.398 123.080 1.318 RESID 76 (V): HA 3.511 3.511 3.526 -0.015 RESID 76 (V): CA 63.391 63.391 66.440 -3.049 RESID 76 (V): CB 28.499 28.499 31.805 -3.306 RESID 77 (M): N 118.057 118.057 117.884 0.173 RESID 77 (M): HA 3.755 3.755 4.196 -0.441 RESID 77 (M): CA 57.770 57.770 59.308 -1.538 RESID 77 (M): CB 31.029 31.029 31.910 -0.881 RESID 78 (K): N 118.765 118.765 119.451 -0.686 RESID 78 (K): HA 3.967 3.967 4.023 -0.056 RESID 78 (K): CA 57.157 57.157 60.300 -3.143 RESID 78 (K): CB 29.592 29.592 32.111 -2.519 RESID 79 (T): N 114.076 114.076 115.486 -1.410 RESID 79 (T): HA 3.893 3.893 4.226 -0.333 RESID 79 (T): CA 62.715 62.715 65.625 -2.910 RESID 79 (T): CB 65.978 65.978 68.507 -2.529 RESID 80 (Y): N 123.194 123.194 121.492 1.702 RESID 80 (Y): HA 4.018 4.018 4.308 -0.290 RESID 80 (Y): CA 58.832 58.832 61.848 -3.016 RESID 80 (Y): CB 36.159 36.159 38.090 -1.931 RESID 81 (R): N 118.541 118.541 116.696 1.845 RESID 81 (R): HA 4.056 4.056 4.260 -0.204 RESID 81 (R): CA 55.189 55.189 58.130 -2.941 RESID 81 (R): CB 27.670 27.670 30.864 -3.194 RESID 82 (Q): N 117.664 117.664 119.265 -1.601 RESID 82 (Q): HA 4.111 4.111 4.509 -0.398 RESID 82 (Q): CA 53.880 53.880 55.149 -1.269 RESID 82 (Q): CB 25.988 25.988 29.471 -3.483 RESID 83 (R): N 119.552 119.552 119.360 0.192 RESID 83 (R): HA 4.115 4.115 4.546 -0.431 RESID 83 (R): CA 53.889 53.889 56.044 -2.155 RESID 83 (R): CB 27.811 27.811 30.540 -2.729 RESID 84 (E): N 121.362 121.362 119.910 1.452 RESID 84 (E): HA 4.133 4.133 4.548 -0.415 RESID 84 (E): CA 53.838 53.838 55.623 -1.785 RESID 84 (E): CB 27.445 27.445 31.207 -3.762 N HA C CA CB H RESID 3 (E): 2.004 -0.050 -2.233 -2.418 -2.462 ----- RESID 4 (N): 0.957 -0.062 -3.304 -2.502 -2.320 ----- RESID 5 (F): -1.331 -0.172 ----- -2.902 -2.887 ----- RESID 6 (Q): 0.532 -0.263 -2.921 -3.339 -2.530 ----- RESID 7 (T): -1.773 -0.025 -2.756 -3.302 -2.189 ----- RESID 8 (L): 0.833 -0.160 -2.449 -2.308 -1.297 ----- RESID 9 (L): 2.280 -0.015 1.333 -2.138 -1.890 ----- RESID 10 (D): 4.340 -0.359 -1.661 -0.571 -4.440 ----- RESID 11 (A): -0.130 -0.213 -2.968 -2.565 -3.677 ----- RESID 12 (G): -1.966 ----- -2.128 -3.179 ----- ----- RESID 13 (L): 0.508 -0.492 ----- -1.288 -4.393 ----- RESID 14 (P): ----- -0.233 -2.443 -2.655 -2.912 ----- RESID 15 (Q): 4.593 -0.310 -2.907 -1.862 -3.373 ----- RESID 16 (K): -3.255 -0.302 -2.253 -2.676 -1.491 ----- RESID 17 (V): -0.146 -0.356 -3.849 -3.641 -2.449 ----- RESID 18 (A): -0.369 -0.195 -3.461 -2.884 -2.337 ----- RESID 19 (E): -0.732 -0.350 -2.294 -1.781 -2.781 ----- RESID 20 (K): 4.059 -0.404 -2.439 -2.444 -6.368 ----- RESID 21 (L): -2.985 -0.273 -3.680 -2.081 -3.217 ----- RESID 22 (D): -1.670 -0.123 -2.995 -2.667 -1.618 ----- RESID 23 (E): -1.423 -0.188 -1.217 -2.166 -2.372 ----- RESID 24 (I): 2.527 0.007 -2.904 -0.682 -1.606 ----- RESID 25 (Y): 1.954 0.037 -0.184 -4.278 -3.859 ----- RESID 26 (V): 4.391 -0.158 -1.845 -2.000 -2.341 ----- RESID 27 (A): 1.387 -0.062 -2.567 -2.010 -2.996 ----- RESID 28 (G): -1.767 ----- -2.954 -3.612 ----- ----- RESID 29 (L): -0.383 -0.051 -3.436 -2.520 -2.234 ----- RESID 30 (V): -0.573 -0.374 -4.066 -2.313 -2.531 ----- RESID 31 (A): 2.737 -0.289 -2.354 -3.052 -3.325 ----- RESID 32 (H): 2.650 -0.178 -1.032 -0.717 -2.836 ----- RESID 33 (S): -3.661 -0.439 -1.847 -1.827 -3.545 ----- RESID 34 (D): -2.655 -0.084 ----- -2.274 -1.985 ----- RESID 35 (L): -2.232 0.045 ----- -4.742 -2.716 ----- RESID 36 (D): -1.380 -0.232 -4.504 -3.778 -3.225 ----- RESID 37 (E): -2.846 -0.110 -2.326 -3.456 -3.261 ----- RESID 38 (R): 0.763 -0.158 -2.247 -2.930 1.355 ----- RESID 39 (A): 1.237 -0.461 -3.280 -2.128 -3.629 ----- RESID 40 (I): -2.659 -0.325 -2.958 -2.495 -2.898 ----- RESID 41 (E): -2.867 -0.192 -2.163 -2.992 -2.933 ----- RESID 42 (A): -0.473 -0.055 ----- -2.771 -3.027 ----- RESID 43 (L): -0.010 0.015 -3.207 -2.882 -2.395 ----- RESID 44 (K): 0.919 -0.070 -3.348 -3.097 -2.317 ----- RESID 45 (E): -0.927 -0.119 -2.689 -3.056 -2.936 ----- RESID 46 (F): -0.508 -0.172 -1.226 -2.495 -1.688 ----- RESID 47 (N): -1.814 -0.127 -3.872 -2.873 -4.598 ----- RESID 48 (E): 2.577 -0.339 -3.472 -1.331 -1.981 ----- RESID 49 (D): -2.087 -0.442 -1.345 -0.838 -4.132 ----- RESID 50 (G): 0.998 ----- -4.072 -2.928 ----- ----- RESID 51 (A): -0.836 -0.238 -1.798 -2.646 -1.766 ----- RESID 52 (L): -3.709 -0.137 -1.796 -1.995 -3.292 ----- RESID 53 (A): 1.671 0.224 ----- -2.936 -2.010 ----- RESID 54 (V): 1.510 -0.337 ----- -2.670 -2.383 ----- RESID 55 (L): -1.105 -0.144 -2.933 -3.379 -2.463 ----- RESID 56 (Q): 2.694 -0.243 -3.574 -2.798 -3.122 ----- RESID 57 (Q): 0.093 -0.311 0.112 -1.993 -4.449 ----- RESID 58 (F): 1.554 -0.306 -5.294 -0.956 -2.392 ----- RESID 59 (K): -2.721 -0.176 -3.257 -2.610 -2.678 ----- RESID 60 (D): 1.315 -0.014 -1.866 -2.622 -3.005 ----- RESID 61 (S): 1.841 -0.127 -5.359 -1.868 -2.462 ----- RESID 62 (D): -4.687 -0.068 ----- -4.168 -2.866 ----- RESID 63 (L): 5.864 -0.013 ----- -3.851 -2.025 ----- RESID 64 (S): -0.127 -0.187 -3.155 -1.883 -2.834 ----- RESID 65 (H): -2.665 0.118 -2.872 -3.344 -2.708 ----- RESID 66 (V): -0.100 -0.427 -3.283 -2.396 -4.910 ----- RESID 67 (Q): 0.380 -0.008 ----- -3.843 -2.729 ----- RESID 68 (N): -2.849 0.297 ----- -4.925 -2.456 ----- RESID 69 (K): 2.523 -0.148 ----- -1.647 -1.851 ----- RESID 70 (S): 0.434 -0.031 ----- -1.792 -2.857 ----- RESID 71 (A): -1.923 -0.136 ----- -2.859 -3.374 ----- RESID 72 (F): 0.101 -0.135 -1.501 -2.418 -2.202 ----- RESID 73 (L): 0.381 0.300 -2.587 -2.620 -3.321 ----- RESID 74 (C): -0.917 0.057 -2.227 -2.241 -2.943 ----- RESID 75 (G): 2.342 ----- -2.241 -2.803 ----- ----- RESID 76 (V): 1.318 -0.015 ----- -3.049 -3.306 ----- RESID 77 (M): 0.173 -0.441 ----- -1.538 -0.881 ----- RESID 78 (K): -0.686 -0.056 ----- -3.143 -2.519 ----- RESID 79 (T): -1.410 -0.333 ----- -2.910 -2.529 ----- RESID 80 (Y): 1.702 -0.290 ----- -3.016 -1.931 ----- RESID 81 (R): 1.845 -0.204 ----- -2.941 -3.194 ----- RESID 82 (Q): -1.601 -0.398 ----- -1.269 -3.483 ----- RESID 83 (R): 0.192 -0.431 ----- -2.155 -2.729 ----- RESID 84 (E): 1.452 -0.415 ----- -1.785 -3.762 ----- DATA CS_STAT_INFO N RMS: 2.190 ppm Count: 82 Average Difference: -0.106 +/- 2.201 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 80 Average Difference: 0.175 +/- 0.171 ppm DATA CS_STAT_INFO C RMS: 2.833 ppm Count: 60 Average Difference: 2.590 +/- 1.159 ppm DATA CS_STAT_INFO CA RMS: 2.692 ppm Count: 83 Average Difference: 2.553 +/- 0.859 ppm DATA CS_STAT_INFO CB RMS: 2.962 ppm Count: 79 Average Difference: 2.790 +/- 1.002 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.046 119.046 115.714 3.332 RESID 2 (S): HA 4.509 4.509 4.757 -0.248 RESID 2 (S): C 172.827 172.827 175.860 -3.033 RESID 2 (S): CA 55.872 55.872 56.502 -0.630 RESID 2 (S): CB 61.645 61.645 64.706 -3.061 RESID 3 (E): N 121.401 121.401 120.235 1.166 RESID 3 (E): HA 4.172 4.172 4.030 0.142 RESID 3 (E): C 174.375 174.375 176.906 -2.531 RESID 3 (E): CA 55.645 55.645 58.903 -3.258 RESID 3 (E): CB 26.263 26.263 29.022 -2.759 RESID 4 (N): N 117.467 117.467 118.104 -0.637 RESID 4 (N): HA 4.539 4.539 4.481 0.058 RESID 4 (N): C 172.792 172.792 176.960 -4.168 RESID 4 (N): CA 51.568 51.568 55.854 -4.286 RESID 4 (N): CB 36.628 36.628 38.458 -1.829 RESID 5 (F): N 121.588 121.588 122.265 -0.677 RESID 5 (F): HA 3.979 3.979 4.120 -0.141 RESID 5 (F): CA 58.679 58.679 61.764 -3.085 RESID 5 (F): CB 36.226 36.226 38.739 -2.513 RESID 6 (Q): N 117.868 117.868 117.415 0.453 RESID 6 (Q): HA 3.478 3.478 3.784 -0.306 RESID 6 (Q): C 174.670 174.670 177.911 -3.241 RESID 6 (Q): CA 55.301 55.301 59.087 -3.786 RESID 6 (Q): CB 25.257 25.257 27.879 -2.622 RESID 7 (T): N 114.124 114.124 116.862 -2.738 RESID 7 (T): HA 3.862 3.862 4.021 -0.159 RESID 7 (T): C 173.949 173.949 176.659 -2.710 RESID 7 (T): CA 62.909 62.909 66.484 -3.575 RESID 7 (T): CB 65.814 65.814 68.211 -2.397 RESID 8 (L): N 121.809 121.809 122.692 -0.883 RESID 8 (L): HA 3.893 3.893 4.028 -0.135 RESID 8 (L): C 175.915 175.915 178.254 -2.339 RESID 8 (L): CA 54.612 54.612 57.800 -3.188 RESID 8 (L): CB 39.027 39.027 40.874 -1.847 RESID 9 (L): N 119.407 119.407 116.737 2.670 RESID 9 (L): HA 3.999 3.999 4.171 -0.172 RESID 9 (L): C 179.642 179.642 178.243 1.399 RESID 9 (L): CA 54.393 54.393 56.861 -2.468 RESID 9 (L): CB 38.343 38.343 41.608 -3.264 RESID 10 (D): N 122.019 122.019 118.086 3.933 RESID 10 (D): HA 4.229 4.229 4.531 -0.302 RESID 10 (D): C 174.743 174.743 177.783 -3.040 RESID 10 (D): CA 53.829 53.829 55.604 -1.775 RESID 10 (D): CB 36.965 36.965 41.471 -4.506 RESID 11 (A): N 121.088 121.088 120.025 1.063 RESID 11 (A): HA 4.208 4.208 4.157 0.051 RESID 11 (A): C 174.553 174.553 178.245 -3.692 RESID 11 (A): CA 49.682 49.682 53.422 -3.740 RESID 11 (A): CB 15.391 15.391 19.040 -3.648 RESID 12 (G): N 104.096 104.096 103.786 0.310 RESID 12 (G): C 172.183 172.183 173.841 -1.658 RESID 12 (G): CA 42.150 42.150 44.677 -2.527 RESID 13 (L): N 120.523 120.523 121.715 -1.192 RESID 13 (L): HA 4.365 4.365 4.802 -0.437 RESID 13 (L): CA 50.153 50.153 51.922 -1.770 RESID 13 (L): CB 38.486 38.486 42.164 -3.678 RESID 14 (P): HA 4.351 4.351 4.542 -0.191 RESID 14 (P): C 174.611 174.611 177.371 -2.760 RESID 14 (P): CA 59.728 59.728 62.380 -2.652 RESID 14 (P): CB 29.803 29.803 32.749 -2.946 RESID 15 (Q): N 124.429 124.429 120.946 3.483 RESID 15 (Q): HA 3.689 3.689 3.968 -0.279 RESID 15 (Q): C 174.848 174.848 177.839 -2.991 RESID 15 (Q): CA 57.850 57.850 60.127 -2.277 RESID 15 (Q): CB 25.333 25.333 28.615 -3.282 RESID 16 (K): N 115.638 115.638 118.872 -3.234 RESID 16 (K): HA 4.022 4.022 4.073 -0.051 RESID 16 (K): C 176.800 176.800 178.912 -2.112 RESID 16 (K): CA 56.624 56.624 59.847 -3.223 RESID 16 (K): CB 29.837 29.837 31.331 -1.494 RESID 17 (V): N 118.513 118.513 118.729 -0.216 RESID 17 (V): HA 3.390 3.390 3.637 -0.247 RESID 17 (V): C 173.946 173.946 177.573 -3.627 RESID 17 (V): CA 62.811 62.811 66.782 -3.971 RESID 17 (V): CB 29.088 29.088 31.607 -2.519 RESID 18 (A): N 121.811 121.811 121.721 0.090 RESID 18 (A): HA 3.733 3.733 4.005 -0.272 RESID 18 (A): C 176.571 176.571 180.012 -3.441 RESID 18 (A): CA 52.519 52.519 55.542 -3.023 RESID 18 (A): CB 15.616 15.616 17.990 -2.374 RESID 19 (E): N 116.183 116.183 117.713 -1.530 RESID 19 (E): HA 3.913 3.913 4.004 -0.091 RESID 19 (E): C 176.184 176.184 179.129 -2.945 RESID 19 (E): CA 56.832 56.832 59.645 -2.813 RESID 19 (E): CB 27.114 27.114 29.600 -2.486 RESID 20 (K): N 120.202 120.202 117.713 2.489 RESID 20 (K): HA 4.063 4.063 4.192 -0.129 RESID 20 (K): C 175.707 175.707 178.690 -2.983 RESID 20 (K): CA 54.340 54.340 57.715 -3.375 RESID 20 (K): CB 27.152 27.152 32.415 -5.263 RESID 21 (L): N 120.188 120.188 120.123 0.065 RESID 21 (L): HA 3.904 3.904 4.086 -0.182 RESID 21 (L): C 175.138 175.138 178.336 -3.198 RESID 21 (L): CA 54.762 54.762 56.805 -2.043 RESID 21 (L): CB 38.389 38.389 42.089 -3.700 RESID 22 (D): N 118.729 118.729 120.332 -1.603 RESID 22 (D): HA 4.425 4.425 4.437 -0.012 RESID 22 (D): C 175.147 175.147 177.937 -2.790 RESID 22 (D): CA 55.276 55.276 58.287 -3.011 RESID 22 (D): CB 39.303 39.303 40.848 -1.545 RESID 23 (E): N 117.201 117.201 118.986 -1.785 RESID 23 (E): HA 3.889 3.889 4.017 -0.128 RESID 23 (E): C 177.140 177.140 178.349 -1.209 RESID 23 (E): CA 56.749 56.749 59.152 -2.403 RESID 23 (E): CB 27.041 27.041 29.429 -2.388 RESID 24 (I): N 121.465 121.465 118.651 2.814 RESID 24 (I): HA 3.607 3.607 3.684 -0.077 RESID 24 (I): C 174.918 174.918 178.059 -3.141 RESID 24 (I): CA 63.184 63.184 64.001 -0.817 RESID 24 (I): CB 34.967 34.967 36.506 -1.539 RESID 25 (Y): N 120.955 120.955 118.597 2.358 RESID 25 (Y): HA 4.812 4.812 4.745 0.067 RESID 25 (Y): C 179.018 179.018 179.463 -0.445 RESID 25 (Y): CA 56.172 56.172 59.623 -3.451 RESID 25 (Y): CB 34.419 34.419 38.020 -3.601 RESID 26 (V): N 123.429 123.429 119.619 3.810 RESID 26 (V): HA 3.591 3.591 3.680 -0.089 RESID 26 (V): C 175.383 175.383 177.331 -1.948 RESID 26 (V): CA 63.501 63.501 65.619 -2.118 RESID 26 (V): CB 28.993 28.993 31.236 -2.244 RESID 27 (A): N 120.082 120.082 118.753 1.329 RESID 27 (A): HA 4.205 4.205 4.263 -0.058 RESID 27 (A): C 175.640 175.640 178.026 -2.386 RESID 27 (A): CA 50.270 50.270 52.502 -2.232 RESID 27 (A): CB 15.992 15.992 19.084 -3.092 RESID 28 (G): N 105.543 105.543 106.258 -0.715 RESID 28 (G): C 172.315 172.315 174.920 -2.605 RESID 28 (G): CA 42.539 42.539 45.607 -3.068 RESID 29 (L): N 119.155 119.155 120.041 -0.886 RESID 29 (L): HA 4.005 4.005 4.410 -0.405 RESID 29 (L): C 173.807 173.807 177.441 -3.634 RESID 29 (L): CA 54.080 54.080 57.508 -3.428 RESID 29 (L): CB 39.786 39.786 42.538 -2.752 RESID 30 (V): N 109.334 109.334 111.459 -2.125 RESID 30 (V): HA 4.216 4.216 4.483 -0.267 RESID 30 (V): C 170.244 170.244 175.177 -4.933 RESID 30 (V): CA 56.444 56.444 60.499 -4.055 RESID 30 (V): CB 32.365 32.365 33.592 -1.227 RESID 31 (A): N 126.238 126.238 121.300 4.938 RESID 31 (A): HA 4.559 4.559 4.959 -0.400 RESID 31 (A): C 176.016 176.016 178.096 -2.080 RESID 31 (A): CA 47.470 47.470 50.414 -2.944 RESID 31 (A): CB 18.040 18.040 21.132 -3.092 RESID 32 (H): N 120.680 120.680 116.915 3.765 RESID 32 (H): HA 3.990 3.990 3.168 0.822 RESID 32 (H): C 174.379 174.379 175.138 -0.759 RESID 32 (H): CA 56.668 56.668 57.530 -0.862 RESID 32 (H): CB 26.452 26.452 29.102 -2.650 RESID 33 (S): N 109.997 109.997 111.991 -1.994 RESID 33 (S): HA 4.125 4.125 4.250 -0.125 RESID 33 (S): C 172.444 172.444 174.581 -2.137 RESID 33 (S): CA 56.158 56.158 56.161 -0.003 RESID 33 (S): CB 60.045 60.045 63.135 -3.090 RESID 34 (D): N 119.785 119.785 121.658 -1.873 RESID 34 (D): HA 4.520 4.520 4.563 -0.043 RESID 34 (D): CA 53.516 53.516 55.699 -2.183 RESID 34 (D): CB 39.490 39.490 41.530 -2.040 RESID 35 (L): N 118.248 118.248 117.402 0.846 RESID 35 (L): HA 4.453 4.453 4.541 -0.088 RESID 35 (L): CA 50.364 50.364 54.070 -3.706 RESID 35 (L): CB 38.642 38.642 43.132 -4.490 RESID 36 (D): N 122.922 122.922 120.991 1.931 RESID 36 (D): HA 4.425 4.425 4.733 -0.308 RESID 36 (D): C 173.050 173.050 177.020 -3.970 RESID 36 (D): CA 49.746 49.746 53.308 -3.562 RESID 36 (D): CB 39.169 39.169 41.974 -2.804 RESID 37 (E): N 119.277 119.277 121.794 -2.517 RESID 37 (E): HA 3.826 3.826 4.008 -0.182 RESID 37 (E): C 175.878 175.878 178.103 -2.225 RESID 37 (E): CA 56.924 56.924 59.672 -2.748 RESID 37 (E): CB 26.411 26.411 29.710 -3.299 RESID 38 (R): N 117.965 117.965 117.480 0.485 RESID 38 (R): HA 3.932 3.932 4.170 -0.238 RESID 38 (R): C 176.285 176.285 178.504 -2.219 RESID 38 (R): CA 55.806 55.806 58.907 -3.101 RESID 38 (R): CB 30.966 30.966 30.064 0.902 RESID 39 (A): N 123.247 123.247 123.474 -0.227 RESID 39 (A): HA 3.878 3.878 4.280 -0.402 RESID 39 (A): C 175.872 175.872 179.661 -3.789 RESID 39 (A): CA 52.242 52.242 54.592 -2.350 RESID 39 (A): CB 15.191 15.191 18.664 -3.473 RESID 40 (I): N 116.462 116.462 119.319 -2.857 RESID 40 (I): HA 3.444 3.444 3.682 -0.238 RESID 40 (I): C 175.056 175.056 177.910 -2.854 RESID 40 (I): CA 60.848 60.848 63.630 -2.782 RESID 40 (I): CB 33.621 33.621 36.430 -2.809 RESID 41 (E): N 117.817 117.817 120.670 -2.853 RESID 41 (E): HA 3.785 3.785 3.983 -0.198 RESID 41 (E): C 176.503 176.503 178.608 -2.105 RESID 41 (E): CA 56.411 56.411 59.499 -3.088 RESID 41 (E): CB 26.360 26.360 29.870 -3.510 RESID 42 (A): N 120.852 120.852 120.356 0.496 RESID 42 (A): HA 4.068 4.068 4.400 -0.332 RESID 42 (A): CA 51.977 51.977 54.462 -2.485 RESID 42 (A): CB 15.329 15.329 18.819 -3.490 RESID 43 (L): N 120.443 120.443 120.176 0.267 RESID 43 (L): HA 4.139 4.139 4.113 0.026 RESID 43 (L): C 176.351 176.351 178.741 -2.390 RESID 43 (L): CA 54.853 54.853 57.874 -3.021 RESID 43 (L): CB 39.586 39.586 41.451 -1.865 RESID 44 (K): N 116.644 116.644 115.278 1.366 RESID 44 (K): HA 4.025 4.025 4.068 -0.043 RESID 44 (K): C 174.406 174.406 177.592 -3.186 RESID 44 (K): CA 55.431 55.431 58.512 -3.081 RESID 44 (K): CB 29.673 29.673 31.471 -1.798 RESID 45 (E): N 115.882 115.882 117.008 -1.126 RESID 45 (E): HA 4.014 4.014 4.165 -0.151 RESID 45 (E): C 174.383 174.383 177.170 -2.787 RESID 45 (E): CA 54.281 54.281 57.134 -2.853 RESID 45 (E): CB 26.997 26.997 29.829 -2.832 RESID 46 (F): N 118.293 118.293 119.782 -1.489 RESID 46 (F): HA 4.348 4.348 4.528 -0.180 RESID 46 (F): C 173.933 173.933 175.386 -1.453 RESID 46 (F): CA 55.339 55.339 57.569 -2.230 RESID 46 (F): CB 38.417 38.417 39.914 -1.497 RESID 47 (N): N 117.552 117.552 119.448 -1.896 RESID 47 (N): HA 4.607 4.607 4.788 -0.181 RESID 47 (N): C 172.500 172.500 176.207 -3.707 RESID 47 (N): CA 49.660 49.660 52.213 -2.553 RESID 47 (N): CB 35.186 35.186 39.293 -4.107 RESID 48 (E): N 121.194 121.194 119.703 1.491 RESID 48 (E): HA 3.678 3.678 3.916 -0.238 RESID 48 (E): C 174.313 174.313 178.460 -4.147 RESID 48 (E): CA 58.386 58.386 60.603 -2.217 RESID 48 (E): CB 27.594 27.594 29.560 -1.966 RESID 49 (D): N 115.316 115.316 116.721 -1.405 RESID 49 (D): HA 4.223 4.223 4.469 -0.246 RESID 49 (D): C 176.778 176.778 178.390 -1.612 RESID 49 (D): CA 54.688 54.688 56.910 -2.221 RESID 49 (D): CB 37.441 37.441 40.200 -2.760 RESID 50 (G): N 109.745 109.745 108.285 1.460 RESID 50 (G): C 171.469 171.469 175.619 -4.150 RESID 50 (G): CA 44.341 44.341 47.081 -2.740 RESID 51 (A): N 123.698 123.698 124.423 -0.725 RESID 51 (A): HA 3.367 3.367 3.636 -0.269 RESID 51 (A): C 177.022 177.022 179.508 -2.486 RESID 51 (A): CA 52.163 52.163 54.592 -2.429 RESID 51 (A): CB 16.810 16.810 18.352 -1.542 RESID 52 (L): N 115.728 115.728 119.038 -3.310 RESID 52 (L): HA 3.788 3.788 3.906 -0.118 RESID 52 (L): C 176.760 176.760 178.500 -1.740 RESID 52 (L): CA 55.261 55.261 57.477 -2.216 RESID 52 (L): CB 38.006 38.006 41.532 -3.526 RESID 53 (A): N 123.490 123.490 121.543 1.947 RESID 53 (A): HA 4.020 4.020 4.018 0.002 RESID 53 (A): CA 52.438 52.438 54.993 -2.555 RESID 53 (A): CB 15.446 15.446 18.073 -2.627 RESID 54 (V): N 119.648 119.648 117.154 2.494 RESID 54 (V): HA 3.078 3.078 2.883 0.195 RESID 54 (V): CA 62.949 62.949 65.460 -2.511 RESID 54 (V): CB 28.357 28.357 30.797 -2.441 RESID 55 (L): N 118.185 118.185 119.447 -1.262 RESID 55 (L): HA 3.841 3.841 3.960 -0.119 RESID 55 (L): C 175.988 175.988 178.529 -2.541 RESID 55 (L): CA 54.655 54.655 57.452 -2.797 RESID 55 (L): CB 38.850 38.850 41.414 -2.564 RESID 56 (Q): N 120.271 120.271 118.391 1.880 RESID 56 (Q): HA 3.755 3.755 3.909 -0.154 RESID 56 (Q): C 174.357 174.357 178.499 -4.142 RESID 56 (Q): CA 55.719 55.719 58.856 -3.137 RESID 56 (Q): CB 25.217 25.217 28.136 -2.919 RESID 57 (Q): N 117.610 117.610 117.046 0.564 RESID 57 (Q): HA 3.995 3.995 4.271 -0.276 RESID 57 (Q): C 177.125 177.125 177.248 -0.123 RESID 57 (Q): CA 56.060 56.060 57.224 -1.163 RESID 57 (Q): CB 25.148 25.148 29.372 -4.224 RESID 58 (F): N 120.365 120.365 119.083 1.282 RESID 58 (F): HA 4.200 4.200 4.414 -0.214 RESID 58 (F): C 172.960 172.960 176.846 -3.886 RESID 58 (F): CA 58.622 58.622 60.440 -1.818 RESID 58 (F): CB 37.309 37.309 39.332 -2.023 RESID 59 (K): N 117.757 117.757 118.225 -0.468 RESID 59 (K): HA 3.627 3.627 4.080 -0.453 RESID 59 (K): C 174.015 174.015 177.585 -3.570 RESID 59 (K): CA 56.227 56.227 57.050 -0.823 RESID 59 (K): CB 29.478 29.478 32.409 -2.931 RESID 60 (D): N 116.580 116.580 120.188 -3.608 RESID 60 (D): HA 4.630 4.630 4.694 -0.064 RESID 60 (D): C 174.154 174.154 175.344 -1.190 RESID 60 (D): CA 51.754 51.754 54.476 -2.722 RESID 60 (D): CB 38.013 38.013 39.931 -1.917 RESID 61 (S): N 117.142 117.142 114.297 2.845 RESID 61 (S): HA 4.383 4.383 4.612 -0.229 RESID 61 (S): C 169.538 169.538 172.603 -3.065 RESID 61 (S): CA 56.682 56.682 57.684 -1.002 RESID 61 (S): CB 61.698 61.698 65.618 -3.920 RESID 62 (D): N 120.580 120.580 121.513 -0.933 RESID 62 (D): HA 4.550 4.550 4.760 -0.210 RESID 62 (D): CA 50.266 50.266 53.495 -3.229 RESID 62 (D): CB 36.179 36.179 38.770 -2.591 RESID 63 (L): N 126.269 126.269 121.078 5.191 RESID 63 (L): HA 3.811 3.811 3.881 -0.070 RESID 63 (L): CA 51.921 51.921 55.420 -3.499 RESID 63 (L): CB 39.003 39.003 41.254 -2.251 RESID 64 (S): N 116.388 116.388 114.975 1.413 RESID 64 (S): HA 3.862 3.862 4.161 -0.299 RESID 64 (S): C 172.812 172.812 174.529 -1.717 RESID 64 (S): CA 58.914 58.914 59.594 -0.680 RESID 64 (S): CB 59.851 59.851 62.664 -2.813 RESID 65 (H): N 117.601 117.601 119.060 -1.459 RESID 65 (H): HA 4.713 4.713 4.697 0.016 RESID 65 (H): C 171.008 171.008 173.623 -2.615 RESID 65 (H): CA 52.236 52.236 55.302 -3.066 RESID 65 (H): CB 25.765 25.765 30.963 -5.199 RESID 66 (V): N 121.466 121.466 122.295 -0.829 RESID 66 (V): HA 3.857 3.857 4.401 -0.544 RESID 66 (V): C 172.336 172.336 175.239 -2.903 RESID 66 (V): CA 59.147 59.147 60.472 -1.325 RESID 66 (V): CB 29.577 29.577 33.889 -4.312 RESID 67 (Q): N 127.282 127.282 128.560 -1.278 RESID 67 (Q): HA 4.149 4.149 4.144 0.005 RESID 67 (Q): CA 55.100 55.100 57.813 -2.713 RESID 67 (Q): CB 26.315 26.315 29.294 -2.979 RESID 68 (N): N 117.044 117.044 118.080 -1.036 RESID 68 (N): HA 4.935 4.935 4.695 0.240 RESID 68 (N): CA 48.730 48.730 53.204 -4.474 RESID 68 (N): CB 35.131 35.131 38.110 -2.979 RESID 69 (K): N 125.145 125.145 125.899 -0.754 RESID 69 (K): HA 3.933 3.933 4.309 -0.376 RESID 69 (K): CA 57.605 57.605 58.260 -0.655 RESID 69 (K): CB 30.295 30.295 32.280 -1.985 RESID 70 (S): N 116.020 116.020 116.921 -0.901 RESID 70 (S): HA 4.220 4.220 4.196 0.024 RESID 70 (S): CA 59.898 59.898 61.779 -1.881 RESID 70 (S): CB 59.848 59.848 62.919 -3.071 RESID 71 (A): N 123.444 123.444 123.973 -0.529 RESID 71 (A): HA 3.974 3.974 4.139 -0.165 RESID 71 (A): CA 51.870 51.870 54.998 -3.128 RESID 71 (A): CB 15.067 15.067 18.269 -3.202 RESID 72 (F): N 120.178 120.178 119.635 0.543 RESID 72 (F): HA 4.142 4.142 4.249 -0.107 RESID 72 (F): C 175.653 175.653 177.033 -1.380 RESID 72 (F): CA 58.917 58.917 61.601 -2.684 RESID 72 (F): CB 37.354 37.354 39.510 -2.156 RESID 73 (L): N 121.921 121.921 121.572 0.349 RESID 73 (L): HA 3.753 3.753 4.224 -0.471 RESID 73 (L): C 175.921 175.921 178.654 -2.733 RESID 73 (L): CA 55.684 55.684 58.738 -3.054 RESID 73 (L): CB 37.424 37.424 41.658 -4.234 RESID 74 (C): N 116.964 116.964 116.994 -0.030 RESID 74 (C): HA 4.112 4.112 4.126 -0.014 RESID 74 (C): C 174.901 174.901 177.405 -2.504 RESID 74 (C): CA 61.104 61.104 63.779 -2.675 RESID 74 (C): CB 23.632 23.632 26.208 -2.576 RESID 75 (G): N 110.524 110.524 108.606 1.918 RESID 75 (G): C 173.633 173.633 175.880 -2.247 RESID 75 (G): CA 44.385 44.385 47.141 -2.756 RESID 76 (V): N 124.398 124.398 122.812 1.586 RESID 76 (V): HA 3.511 3.511 3.547 -0.036 RESID 76 (V): CA 63.391 63.391 66.460 -3.068 RESID 76 (V): CB 28.499 28.499 31.790 -3.291 RESID 77 (M): N 118.057 118.057 118.552 -0.495 RESID 77 (M): HA 3.755 3.755 4.082 -0.327 RESID 77 (M): CA 57.770 57.770 59.856 -2.086 RESID 77 (M): CB 31.029 31.029 32.386 -1.357 RESID 78 (K): N 118.765 118.765 118.659 0.106 RESID 78 (K): HA 3.967 3.967 4.133 -0.166 RESID 78 (K): CA 57.157 57.157 59.245 -2.088 RESID 78 (K): CB 29.592 29.592 32.289 -2.697 RESID 79 (T): N 114.076 114.076 114.114 -0.038 RESID 79 (T): HA 3.893 3.893 4.131 -0.238 RESID 79 (T): CA 62.715 62.715 65.859 -3.144 RESID 79 (T): CB 65.978 65.978 69.110 -3.132 RESID 80 (Y): N 123.194 123.194 121.505 1.689 RESID 80 (Y): HA 4.018 4.018 4.310 -0.292 RESID 80 (Y): CA 58.832 58.832 61.786 -2.954 RESID 80 (Y): CB 36.159 36.159 38.517 -2.358 RESID 81 (R): N 118.541 118.541 116.571 1.970 RESID 81 (R): HA 4.056 4.056 4.309 -0.253 RESID 81 (R): CA 55.189 55.189 56.485 -1.296 RESID 81 (R): CB 27.670 27.670 30.748 -3.078 RESID 82 (Q): N 117.664 117.664 119.376 -1.712 RESID 82 (Q): HA 4.111 4.111 4.515 -0.404 RESID 82 (Q): CA 53.880 53.880 55.060 -1.180 RESID 82 (Q): CB 25.988 25.988 29.626 -3.638 RESID 83 (R): N 119.552 119.552 122.569 -3.017 RESID 83 (R): HA 4.115 4.115 4.497 -0.382 RESID 83 (R): CA 53.889 53.889 55.638 -1.749 RESID 83 (R): CB 27.811 27.811 30.343 -2.532 RESID 84 (E): N 121.362 121.362 125.318 -3.956 RESID 84 (E): HA 4.133 4.133 4.355 -0.222 RESID 84 (E): CA 53.838 53.838 56.777 -2.939 RESID 84 (E): CB 27.445 27.445 29.464 -2.019 N HA C CA CB H RESID 3 (E): 1.166 0.142 -2.531 -3.258 -2.759 ----- RESID 4 (N): -0.637 0.058 -4.168 -4.286 -1.829 ----- RESID 5 (F): -0.677 -0.141 ----- -3.085 -2.513 ----- RESID 6 (Q): 0.453 -0.306 -3.241 -3.786 -2.622 ----- RESID 7 (T): -2.738 -0.159 -2.710 -3.575 -2.397 ----- RESID 8 (L): -0.883 -0.135 -2.339 -3.188 -1.847 ----- RESID 9 (L): 2.670 -0.172 1.399 -2.468 -3.264 ----- RESID 10 (D): 3.933 -0.302 -3.040 -1.775 -4.506 ----- RESID 11 (A): 1.063 0.051 -3.692 -3.740 -3.648 ----- RESID 12 (G): 0.310 ----- -1.658 -2.527 ----- ----- RESID 13 (L): -1.192 -0.437 ----- -1.770 -3.678 ----- RESID 14 (P): ----- -0.191 -2.760 -2.652 -2.946 ----- RESID 15 (Q): 3.483 -0.279 -2.991 -2.277 -3.282 ----- RESID 16 (K): -3.234 -0.051 -2.112 -3.223 -1.494 ----- RESID 17 (V): -0.216 -0.247 -3.627 -3.971 -2.519 ----- RESID 18 (A): 0.090 -0.272 -3.441 -3.023 -2.374 ----- RESID 19 (E): -1.530 -0.091 -2.945 -2.813 -2.486 ----- RESID 20 (K): 2.489 -0.129 -2.983 -3.375 -5.263 ----- RESID 21 (L): 0.065 -0.182 -3.198 -2.043 -3.700 ----- RESID 22 (D): -1.603 -0.012 -2.790 -3.011 -1.545 ----- RESID 23 (E): -1.785 -0.128 -1.209 -2.403 -2.388 ----- RESID 24 (I): 2.814 -0.077 -3.141 -0.817 -1.539 ----- RESID 25 (Y): 2.358 0.067 -0.445 -3.451 -3.601 ----- RESID 26 (V): 3.810 -0.089 -1.948 -2.118 -2.244 ----- RESID 27 (A): 1.329 -0.058 -2.386 -2.232 -3.092 ----- RESID 28 (G): -0.715 ----- -2.605 -3.068 ----- ----- RESID 29 (L): -0.886 -0.405 -3.634 -3.428 -2.752 ----- RESID 30 (V): -2.125 -0.267 -4.933 -4.055 -1.227 ----- RESID 31 (A): 4.938 -0.400 -2.080 -2.944 -3.092 ----- RESID 32 (H): 3.765 0.822 -0.759 -0.862 -2.650 ----- RESID 33 (S): -1.994 -0.125 -2.137 -0.003 -3.090 ----- RESID 34 (D): -1.873 -0.043 ----- -2.183 -2.040 ----- RESID 35 (L): 0.846 -0.088 ----- -3.706 -4.490 ----- RESID 36 (D): 1.931 -0.308 -3.970 -3.562 -2.804 ----- RESID 37 (E): -2.517 -0.182 -2.225 -2.748 -3.299 ----- RESID 38 (R): 0.485 -0.238 -2.219 -3.101 0.902 ----- RESID 39 (A): -0.227 -0.402 -3.789 -2.350 -3.473 ----- RESID 40 (I): -2.857 -0.238 -2.854 -2.782 -2.809 ----- RESID 41 (E): -2.853 -0.198 -2.105 -3.088 -3.510 ----- RESID 42 (A): 0.496 -0.332 ----- -2.485 -3.490 ----- RESID 43 (L): 0.267 0.026 -2.390 -3.021 -1.865 ----- RESID 44 (K): 1.366 -0.043 -3.186 -3.081 -1.798 ----- RESID 45 (E): -1.126 -0.151 -2.787 -2.853 -2.832 ----- RESID 46 (F): -1.489 -0.180 -1.453 -2.230 -1.497 ----- RESID 47 (N): -1.896 -0.181 -3.707 -2.553 -4.107 ----- RESID 48 (E): 1.491 -0.238 -4.147 -2.217 -1.966 ----- RESID 49 (D): -1.405 -0.246 -1.612 -2.221 -2.760 ----- RESID 50 (G): 1.460 ----- -4.150 -2.740 ----- ----- RESID 51 (A): -0.725 -0.269 -2.486 -2.429 -1.542 ----- RESID 52 (L): -3.310 -0.118 -1.740 -2.216 -3.526 ----- RESID 53 (A): 1.947 0.002 ----- -2.555 -2.627 ----- RESID 54 (V): 2.494 0.195 ----- -2.511 -2.441 ----- RESID 55 (L): -1.262 -0.119 -2.541 -2.797 -2.564 ----- RESID 56 (Q): 1.880 -0.154 -4.142 -3.137 -2.919 ----- RESID 57 (Q): 0.564 -0.276 -0.123 -1.163 -4.224 ----- RESID 58 (F): 1.282 -0.214 -3.886 -1.818 -2.023 ----- RESID 59 (K): -0.468 -0.453 -3.570 -0.823 -2.931 ----- RESID 60 (D): -3.608 -0.064 -1.190 -2.722 -1.917 ----- RESID 61 (S): 2.845 -0.229 -3.065 -1.002 -3.920 ----- RESID 62 (D): -0.933 -0.210 ----- -3.229 -2.591 ----- RESID 63 (L): 5.191 -0.070 ----- -3.499 -2.251 ----- RESID 64 (S): 1.413 -0.299 -1.717 -0.680 -2.813 ----- RESID 65 (H): -1.459 0.016 -2.615 -3.066 -5.199 ----- RESID 66 (V): -0.829 -0.544 -2.903 -1.325 -4.312 ----- RESID 67 (Q): -1.278 0.005 ----- -2.713 -2.979 ----- RESID 68 (N): -1.036 0.240 ----- -4.474 -2.979 ----- RESID 69 (K): -0.754 -0.376 ----- -0.655 -1.985 ----- RESID 70 (S): -0.901 0.024 ----- -1.881 -3.071 ----- RESID 71 (A): -0.529 -0.165 ----- -3.128 -3.202 ----- RESID 72 (F): 0.543 -0.107 -1.380 -2.684 -2.156 ----- RESID 73 (L): 0.349 -0.471 -2.733 -3.054 -4.234 ----- RESID 74 (C): -0.030 -0.014 -2.504 -2.675 -2.576 ----- RESID 75 (G): 1.918 ----- -2.247 -2.756 ----- ----- RESID 76 (V): 1.586 -0.036 ----- -3.068 -3.291 ----- RESID 77 (M): -0.495 -0.327 ----- -2.086 -1.357 ----- RESID 78 (K): 0.106 -0.166 ----- -2.088 -2.697 ----- RESID 79 (T): -0.038 -0.238 ----- -3.144 -3.132 ----- RESID 80 (Y): 1.689 -0.292 ----- -2.954 -2.358 ----- RESID 81 (R): 1.970 -0.253 ----- -1.296 -3.078 ----- RESID 82 (Q): -1.712 -0.404 ----- -1.180 -3.638 ----- RESID 83 (R): -3.017 -0.382 ----- -1.749 -2.532 ----- RESID 84 (E): -3.956 -0.222 ----- -2.939 -2.019 ----- DATA CS_STAT_INFO N RMS: 2.027 ppm Count: 82 Average Difference: -0.114 +/- 2.036 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 80 Average Difference: 0.162 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 2.828 ppm Count: 60 Average Difference: 2.610 +/- 1.098 ppm DATA CS_STAT_INFO CA RMS: 2.711 ppm Count: 83 Average Difference: 2.558 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 2.945 ppm Count: 79 Average Difference: 2.789 +/- 0.953 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.046 119.046 114.245 4.801 RESID 2 (S): HA 4.509 4.509 4.869 -0.360 RESID 2 (S): C 172.827 172.827 174.386 -1.559 RESID 2 (S): CA 55.872 55.872 56.857 -0.985 RESID 2 (S): CB 61.645 61.645 64.039 -2.394 RESID 3 (E): N 121.401 121.401 119.530 1.871 RESID 3 (E): HA 4.172 4.172 4.068 0.104 RESID 3 (E): C 174.375 174.375 177.538 -3.163 RESID 3 (E): CA 55.645 55.645 59.161 -3.516 RESID 3 (E): CB 26.263 26.263 29.444 -3.181 RESID 4 (N): N 117.467 117.467 117.318 0.149 RESID 4 (N): HA 4.539 4.539 4.384 0.155 RESID 4 (N): C 172.792 172.792 177.120 -4.328 RESID 4 (N): CA 51.568 51.568 55.253 -3.685 RESID 4 (N): CB 36.628 36.628 38.464 -1.836 RESID 5 (F): N 121.588 121.588 122.530 -0.942 RESID 5 (F): HA 3.979 3.979 4.063 -0.084 RESID 5 (F): CA 58.679 58.679 62.049 -3.370 RESID 5 (F): CB 36.226 36.226 38.797 -2.571 RESID 6 (Q): N 117.868 117.868 117.265 0.603 RESID 6 (Q): HA 3.478 3.478 3.788 -0.310 RESID 6 (Q): C 174.670 174.670 178.128 -3.458 RESID 6 (Q): CA 55.301 55.301 58.733 -3.432 RESID 6 (Q): CB 25.257 25.257 27.942 -2.685 RESID 7 (T): N 114.124 114.124 116.397 -2.273 RESID 7 (T): HA 3.862 3.862 3.971 -0.109 RESID 7 (T): C 173.949 173.949 177.081 -3.132 RESID 7 (T): CA 62.909 62.909 65.348 -2.439 RESID 7 (T): CB 65.814 65.814 68.459 -2.645 RESID 8 (L): N 121.809 121.809 123.158 -1.349 RESID 8 (L): HA 3.893 3.893 4.014 -0.121 RESID 8 (L): C 175.915 175.915 178.778 -2.863 RESID 8 (L): CA 54.612 54.612 57.742 -3.130 RESID 8 (L): CB 39.027 39.027 41.349 -2.322 RESID 9 (L): N 119.407 119.407 115.932 3.475 RESID 9 (L): HA 3.999 3.999 3.944 0.055 RESID 9 (L): C 179.642 179.642 177.444 2.198 RESID 9 (L): CA 54.393 54.393 56.339 -1.946 RESID 9 (L): CB 38.343 38.343 41.599 -3.256 RESID 10 (D): N 122.019 122.019 116.881 5.138 RESID 10 (D): HA 4.229 4.229 4.563 -0.334 RESID 10 (D): C 174.743 174.743 176.829 -2.086 RESID 10 (D): CA 53.829 53.829 53.745 0.084 RESID 10 (D): CB 36.965 36.965 41.859 -4.894 RESID 11 (A): N 121.088 121.088 121.708 -0.620 RESID 11 (A): HA 4.208 4.208 4.451 -0.243 RESID 11 (A): C 174.553 174.553 177.403 -2.850 RESID 11 (A): CA 49.682 49.682 52.434 -2.752 RESID 11 (A): CB 15.391 15.391 18.658 -3.267 RESID 12 (G): N 104.096 104.096 105.357 -1.261 RESID 12 (G): C 172.183 172.183 174.258 -2.075 RESID 12 (G): CA 42.150 42.150 44.775 -2.625 RESID 13 (L): N 120.523 120.523 120.154 0.369 RESID 13 (L): HA 4.365 4.365 4.793 -0.428 RESID 13 (L): CA 50.153 50.153 52.114 -1.961 RESID 13 (L): CB 38.486 38.486 42.051 -3.565 RESID 14 (P): HA 4.351 4.351 4.447 -0.096 RESID 14 (P): C 174.611 174.611 176.839 -2.228 RESID 14 (P): CA 59.728 59.728 62.709 -2.981 RESID 14 (P): CB 29.803 29.803 32.655 -2.852 RESID 15 (Q): N 124.429 124.429 118.286 6.143 RESID 15 (Q): HA 3.689 3.689 4.088 -0.399 RESID 15 (Q): C 174.848 174.848 178.001 -3.153 RESID 15 (Q): CA 57.850 57.850 59.155 -1.305 RESID 15 (Q): CB 25.333 25.333 28.701 -3.369 RESID 16 (K): N 115.638 115.638 119.052 -3.414 RESID 16 (K): HA 4.022 4.022 4.091 -0.069 RESID 16 (K): C 176.800 176.800 179.170 -2.370 RESID 16 (K): CA 56.624 56.624 59.292 -2.668 RESID 16 (K): CB 29.837 29.837 31.367 -1.530 RESID 17 (V): N 118.513 118.513 117.626 0.887 RESID 17 (V): HA 3.390 3.390 3.664 -0.274 RESID 17 (V): C 173.946 173.946 178.115 -4.169 RESID 17 (V): CA 62.811 62.811 66.046 -3.235 RESID 17 (V): CB 29.088 29.088 31.244 -2.156 RESID 18 (A): N 121.811 121.811 122.642 -0.831 RESID 18 (A): HA 3.733 3.733 4.058 -0.325 RESID 18 (A): C 176.571 176.571 179.652 -3.081 RESID 18 (A): CA 52.519 52.519 55.169 -2.650 RESID 18 (A): CB 15.616 15.616 17.873 -2.257 RESID 19 (E): N 116.183 116.183 114.971 1.212 RESID 19 (E): HA 3.913 3.913 4.209 -0.296 RESID 19 (E): C 176.184 176.184 177.838 -1.654 RESID 19 (E): CA 56.832 56.832 58.495 -1.663 RESID 19 (E): CB 27.114 27.114 29.772 -2.658 RESID 20 (K): N 120.202 120.202 114.515 5.687 RESID 20 (K): HA 4.063 4.063 4.579 -0.516 RESID 20 (K): C 175.707 175.707 176.386 -0.679 RESID 20 (K): CA 54.340 54.340 55.482 -1.142 RESID 20 (K): CB 27.152 27.152 32.887 -5.735 RESID 21 (L): N 120.188 120.188 121.398 -1.210 RESID 21 (L): HA 3.904 3.904 4.443 -0.539 RESID 21 (L): C 175.138 175.138 177.993 -2.855 RESID 21 (L): CA 54.762 54.762 55.856 -1.094 RESID 21 (L): CB 38.389 38.389 43.743 -5.354 RESID 22 (D): N 118.729 118.729 121.697 -2.968 RESID 22 (D): HA 4.425 4.425 4.533 -0.108 RESID 22 (D): C 175.147 175.147 178.289 -3.142 RESID 22 (D): CA 55.276 55.276 58.118 -2.842 RESID 22 (D): CB 39.303 39.303 40.923 -1.620 RESID 23 (E): N 117.201 117.201 119.740 -2.539 RESID 23 (E): HA 3.889 3.889 3.967 -0.078 RESID 23 (E): C 177.140 177.140 178.843 -1.703 RESID 23 (E): CA 56.749 56.749 59.283 -2.534 RESID 23 (E): CB 27.041 27.041 28.916 -1.875 RESID 24 (I): N 121.465 121.465 118.035 3.430 RESID 24 (I): HA 3.607 3.607 3.642 -0.035 RESID 24 (I): C 174.918 174.918 177.131 -2.213 RESID 24 (I): CA 63.184 63.184 63.735 -0.551 RESID 24 (I): CB 34.967 34.967 37.517 -2.550 RESID 25 (Y): N 120.955 120.955 115.153 5.802 RESID 25 (Y): HA 4.812 4.812 5.082 -0.270 RESID 25 (Y): C 179.018 179.018 177.054 1.964 RESID 25 (Y): CA 56.172 56.172 57.920 -1.748 RESID 25 (Y): CB 34.419 34.419 38.582 -4.163 RESID 26 (V): N 123.429 123.429 118.608 4.821 RESID 26 (V): HA 3.591 3.591 3.944 -0.353 RESID 26 (V): C 175.383 175.383 177.078 -1.695 RESID 26 (V): CA 63.501 63.501 63.508 -0.007 RESID 26 (V): CB 28.993 28.993 32.079 -3.086 RESID 27 (A): N 120.082 120.082 122.263 -2.181 RESID 27 (A): HA 4.205 4.205 4.372 -0.167 RESID 27 (A): C 175.640 175.640 177.741 -2.101 RESID 27 (A): CA 50.270 50.270 52.073 -1.803 RESID 27 (A): CB 15.992 15.992 18.539 -2.547 RESID 28 (G): N 105.543 105.543 105.958 -0.415 RESID 28 (G): C 172.315 172.315 174.799 -2.484 RESID 28 (G): CA 42.539 42.539 45.721 -3.182 RESID 29 (L): N 119.155 119.155 121.298 -2.143 RESID 29 (L): HA 4.005 4.005 4.207 -0.202 RESID 29 (L): C 173.807 173.807 177.923 -4.116 RESID 29 (L): CA 54.080 54.080 56.580 -2.500 RESID 29 (L): CB 39.786 39.786 42.361 -2.575 RESID 30 (V): N 109.334 109.334 110.812 -1.478 RESID 30 (V): HA 4.216 4.216 4.659 -0.443 RESID 30 (V): C 170.244 170.244 174.689 -4.445 RESID 30 (V): CA 56.444 56.444 59.968 -3.524 RESID 30 (V): CB 32.365 32.365 34.337 -1.972 RESID 31 (A): N 126.238 126.238 122.530 3.708 RESID 31 (A): HA 4.559 4.559 4.647 -0.088 RESID 31 (A): C 176.016 176.016 178.287 -2.271 RESID 31 (A): CA 47.470 47.470 51.419 -3.949 RESID 31 (A): CB 18.040 18.040 20.397 -2.357 RESID 32 (H): N 120.680 120.680 117.836 2.844 RESID 32 (H): HA 3.990 3.990 3.283 0.707 RESID 32 (H): C 174.379 174.379 175.019 -0.640 RESID 32 (H): CA 56.668 56.668 56.609 0.059 RESID 32 (H): CB 26.452 26.452 29.261 -2.809 RESID 33 (S): N 109.997 109.997 113.932 -3.935 RESID 33 (S): HA 4.125 4.125 4.492 -0.367 RESID 33 (S): C 172.444 172.444 173.796 -1.352 RESID 33 (S): CA 56.158 56.158 56.992 -0.834 RESID 33 (S): CB 60.045 60.045 63.852 -3.807 RESID 34 (D): N 119.785 119.785 122.034 -2.249 RESID 34 (D): HA 4.520 4.520 4.694 -0.174 RESID 34 (D): CA 53.516 53.516 54.261 -0.745 RESID 34 (D): CB 39.490 39.490 41.406 -1.916 RESID 35 (L): N 118.248 118.248 118.442 -0.194 RESID 35 (L): HA 4.453 4.453 4.655 -0.202 RESID 35 (L): CA 50.364 50.364 53.682 -3.318 RESID 35 (L): CB 38.642 38.642 43.625 -4.983 RESID 36 (D): N 122.922 122.922 120.423 2.499 RESID 36 (D): HA 4.425 4.425 4.919 -0.494 RESID 36 (D): C 173.050 173.050 176.153 -3.103 RESID 36 (D): CA 49.746 49.746 53.150 -3.404 RESID 36 (D): CB 39.169 39.169 44.002 -4.833 RESID 37 (E): N 119.277 119.277 121.876 -2.599 RESID 37 (E): HA 3.826 3.826 4.065 -0.239 RESID 37 (E): C 175.878 175.878 178.310 -2.432 RESID 37 (E): CA 56.924 56.924 60.041 -3.116 RESID 37 (E): CB 26.411 26.411 29.901 -3.490 RESID 38 (R): N 117.965 117.965 117.311 0.654 RESID 38 (R): HA 3.932 3.932 4.060 -0.128 RESID 38 (R): C 176.285 176.285 178.537 -2.252 RESID 38 (R): CA 55.806 55.806 58.637 -2.831 RESID 38 (R): CB 30.966 30.966 29.866 1.100 RESID 39 (A): N 123.247 123.247 123.124 0.123 RESID 39 (A): HA 3.878 3.878 4.208 -0.330 RESID 39 (A): C 175.872 175.872 179.132 -3.260 RESID 39 (A): CA 52.242 52.242 54.796 -2.554 RESID 39 (A): CB 15.191 15.191 18.864 -3.674 RESID 40 (I): N 116.462 116.462 118.839 -2.377 RESID 40 (I): HA 3.444 3.444 3.700 -0.256 RESID 40 (I): C 175.056 175.056 178.540 -3.484 RESID 40 (I): CA 60.848 60.848 63.543 -2.695 RESID 40 (I): CB 33.621 33.621 36.253 -2.632 RESID 41 (E): N 117.817 117.817 121.432 -3.615 RESID 41 (E): HA 3.785 3.785 4.006 -0.221 RESID 41 (E): C 176.503 176.503 178.259 -1.756 RESID 41 (E): CA 56.411 56.411 59.720 -3.309 RESID 41 (E): CB 26.360 26.360 29.176 -2.816 RESID 42 (A): N 120.852 120.852 122.144 -1.292 RESID 42 (A): HA 4.068 4.068 4.148 -0.080 RESID 42 (A): CA 51.977 51.977 54.272 -2.295 RESID 42 (A): CB 15.329 15.329 18.241 -2.912 RESID 43 (L): N 120.443 120.443 120.375 0.068 RESID 43 (L): HA 4.139 4.139 4.127 0.012 RESID 43 (L): C 176.351 176.351 179.529 -3.178 RESID 43 (L): CA 54.853 54.853 57.873 -3.020 RESID 43 (L): CB 39.586 39.586 42.011 -2.425 RESID 44 (K): N 116.644 116.644 115.978 0.666 RESID 44 (K): HA 4.025 4.025 4.127 -0.102 RESID 44 (K): C 174.406 174.406 177.701 -3.295 RESID 44 (K): CA 55.431 55.431 58.410 -2.979 RESID 44 (K): CB 29.673 29.673 31.932 -2.259 RESID 45 (E): N 115.882 115.882 116.492 -0.610 RESID 45 (E): HA 4.014 4.014 4.149 -0.135 RESID 45 (E): C 174.383 174.383 176.309 -1.926 RESID 45 (E): CA 54.281 54.281 56.985 -2.704 RESID 45 (E): CB 26.997 26.997 29.856 -2.859 RESID 46 (F): N 118.293 118.293 118.615 -0.322 RESID 46 (F): HA 4.348 4.348 4.387 -0.039 RESID 46 (F): C 173.933 173.933 174.950 -1.017 RESID 46 (F): CA 55.339 55.339 58.143 -2.804 RESID 46 (F): CB 38.417 38.417 39.832 -1.415 RESID 47 (N): N 117.552 117.552 118.491 -0.939 RESID 47 (N): HA 4.607 4.607 4.840 -0.233 RESID 47 (N): C 172.500 172.500 176.188 -3.688 RESID 47 (N): CA 49.660 49.660 52.129 -2.469 RESID 47 (N): CB 35.186 35.186 39.912 -4.726 RESID 48 (E): N 121.194 121.194 119.769 1.425 RESID 48 (E): HA 3.678 3.678 3.850 -0.172 RESID 48 (E): C 174.313 174.313 178.381 -4.068 RESID 48 (E): CA 58.386 58.386 60.441 -2.055 RESID 48 (E): CB 27.594 27.594 29.570 -1.976 RESID 49 (D): N 115.316 115.316 118.309 -2.993 RESID 49 (D): HA 4.223 4.223 4.444 -0.221 RESID 49 (D): C 176.778 176.778 178.377 -1.599 RESID 49 (D): CA 54.688 54.688 57.093 -2.405 RESID 49 (D): CB 37.441 37.441 40.756 -3.315 RESID 50 (G): N 109.745 109.745 108.167 1.578 RESID 50 (G): C 171.469 171.469 175.574 -4.105 RESID 50 (G): CA 44.341 44.341 46.971 -2.630 RESID 51 (A): N 123.698 123.698 124.686 -0.988 RESID 51 (A): HA 3.367 3.367 3.779 -0.412 RESID 51 (A): C 177.022 177.022 179.588 -2.566 RESID 51 (A): CA 52.163 52.163 54.786 -2.623 RESID 51 (A): CB 16.810 16.810 18.236 -1.426 RESID 52 (L): N 115.728 115.728 118.961 -3.233 RESID 52 (L): HA 3.788 3.788 3.825 -0.037 RESID 52 (L): C 176.760 176.760 179.004 -2.244 RESID 52 (L): CA 55.261 55.261 57.544 -2.283 RESID 52 (L): CB 38.006 38.006 41.638 -3.632 RESID 53 (A): N 123.490 123.490 121.952 1.538 RESID 53 (A): HA 4.020 4.020 3.966 0.054 RESID 53 (A): CA 52.438 52.438 54.700 -2.262 RESID 53 (A): CB 15.446 15.446 18.034 -2.588 RESID 54 (V): N 119.648 119.648 118.984 0.664 RESID 54 (V): HA 3.078 3.078 3.043 0.035 RESID 54 (V): CA 62.949 62.949 66.418 -3.469 RESID 54 (V): CB 28.357 28.357 31.268 -2.911 RESID 55 (L): N 118.185 118.185 119.163 -0.978 RESID 55 (L): HA 3.841 3.841 3.939 -0.098 RESID 55 (L): C 175.988 175.988 178.706 -2.718 RESID 55 (L): CA 54.655 54.655 57.785 -3.130 RESID 55 (L): CB 38.850 38.850 41.316 -2.466 RESID 56 (Q): N 120.271 120.271 119.522 0.749 RESID 56 (Q): HA 3.755 3.755 3.820 -0.065 RESID 56 (Q): C 174.357 174.357 178.023 -3.666 RESID 56 (Q): CA 55.719 55.719 59.713 -3.994 RESID 56 (Q): CB 25.217 25.217 28.532 -3.315 RESID 57 (Q): N 117.610 117.610 118.269 -0.659 RESID 57 (Q): HA 3.995 3.995 4.133 -0.138 RESID 57 (Q): C 177.125 177.125 178.022 -0.897 RESID 57 (Q): CA 56.060 56.060 58.656 -2.596 RESID 57 (Q): CB 25.148 25.148 28.964 -3.816 RESID 58 (F): N 120.365 120.365 119.302 1.063 RESID 58 (F): HA 4.200 4.200 4.338 -0.138 RESID 58 (F): C 172.960 172.960 177.824 -4.864 RESID 58 (F): CA 58.622 58.622 61.243 -2.621 RESID 58 (F): CB 37.309 37.309 39.388 -2.079 RESID 59 (K): N 117.757 117.757 118.403 -0.646 RESID 59 (K): HA 3.627 3.627 3.983 -0.356 RESID 59 (K): C 174.015 174.015 177.873 -3.858 RESID 59 (K): CA 56.227 56.227 58.913 -2.686 RESID 59 (K): CB 29.478 29.478 32.115 -2.637 RESID 60 (D): N 116.580 116.580 118.163 -1.583 RESID 60 (D): HA 4.630 4.630 4.703 -0.073 RESID 60 (D): C 174.154 174.154 175.930 -1.776 RESID 60 (D): CA 51.754 51.754 54.353 -2.599 RESID 60 (D): CB 38.013 38.013 41.547 -3.534 RESID 61 (S): N 117.142 117.142 114.843 2.299 RESID 61 (S): HA 4.383 4.383 4.596 -0.213 RESID 61 (S): C 169.538 169.538 173.359 -3.821 RESID 61 (S): CA 56.682 56.682 57.730 -1.048 RESID 61 (S): CB 61.698 61.698 64.772 -3.074 RESID 62 (D): N 120.580 120.580 122.862 -2.282 RESID 62 (D): HA 4.550 4.550 4.644 -0.094 RESID 62 (D): CA 50.266 50.266 53.558 -3.292 RESID 62 (D): CB 36.179 36.179 40.263 -4.084 RESID 63 (L): N 126.269 126.269 127.876 -1.607 RESID 63 (L): HA 3.811 3.811 4.175 -0.364 RESID 63 (L): CA 51.921 51.921 53.369 -1.448 RESID 63 (L): CB 39.003 39.003 40.307 -1.304 RESID 64 (S): N 116.388 116.388 116.526 -0.138 RESID 64 (S): HA 3.862 3.862 3.906 -0.044 RESID 64 (S): C 172.812 172.812 174.402 -1.590 RESID 64 (S): CA 58.914 58.914 58.658 0.256 RESID 64 (S): CB 59.851 59.851 61.916 -2.065 RESID 65 (H): N 117.601 117.601 116.393 1.208 RESID 65 (H): HA 4.713 4.713 4.115 0.598 RESID 65 (H): C 171.008 171.008 174.625 -3.617 RESID 65 (H): CA 52.236 52.236 56.536 -4.300 RESID 65 (H): CB 25.765 25.765 26.702 -0.937 RESID 66 (V): N 121.466 121.466 120.348 1.118 RESID 66 (V): HA 3.857 3.857 3.948 -0.091 RESID 66 (V): C 172.336 172.336 177.065 -4.729 RESID 66 (V): CA 59.147 59.147 63.127 -3.980 RESID 66 (V): CB 29.577 29.577 32.592 -3.015 RESID 67 (Q): N 127.282 127.282 128.756 -1.474 RESID 67 (Q): HA 4.149 4.149 4.073 0.076 RESID 67 (Q): CA 55.100 55.100 58.368 -3.268 RESID 67 (Q): CB 26.315 26.315 28.459 -2.144 RESID 68 (N): N 117.044 117.044 117.197 -0.153 RESID 68 (N): HA 4.935 4.935 4.950 -0.015 RESID 68 (N): CA 48.730 48.730 51.607 -2.877 RESID 68 (N): CB 35.131 35.131 37.646 -2.515 RESID 69 (K): N 125.145 125.145 122.682 2.463 RESID 69 (K): HA 3.933 3.933 4.068 -0.135 RESID 69 (K): CA 57.605 57.605 59.090 -1.485 RESID 69 (K): CB 30.295 30.295 31.857 -1.562 RESID 70 (S): N 116.020 116.020 114.628 1.392 RESID 70 (S): HA 4.220 4.220 4.268 -0.048 RESID 70 (S): CA 59.898 59.898 61.815 -1.917 RESID 70 (S): CB 59.848 59.848 62.398 -2.550 RESID 71 (A): N 123.444 123.444 125.020 -1.576 RESID 71 (A): HA 3.974 3.974 4.200 -0.226 RESID 71 (A): CA 51.870 51.870 54.814 -2.944 RESID 71 (A): CB 15.067 15.067 18.151 -3.084 RESID 72 (F): N 120.178 120.178 119.459 0.719 RESID 72 (F): HA 4.142 4.142 4.252 -0.110 RESID 72 (F): C 175.653 175.653 177.087 -1.434 RESID 72 (F): CA 58.917 58.917 61.193 -2.276 RESID 72 (F): CB 37.354 37.354 39.398 -2.044 RESID 73 (L): N 121.921 121.921 121.661 0.260 RESID 73 (L): HA 3.753 3.753 4.250 -0.497 RESID 73 (L): C 175.921 175.921 178.476 -2.555 RESID 73 (L): CA 55.684 55.684 58.884 -3.200 RESID 73 (L): CB 37.424 37.424 41.645 -4.221 RESID 74 (C): N 116.964 116.964 118.332 -1.368 RESID 74 (C): HA 4.112 4.112 4.030 0.082 RESID 74 (C): C 174.901 174.901 176.616 -1.715 RESID 74 (C): CA 61.104 61.104 63.953 -2.849 RESID 74 (C): CB 23.632 23.632 27.158 -3.526 RESID 75 (G): N 110.524 110.524 107.829 2.695 RESID 75 (G): C 173.633 173.633 176.032 -2.399 RESID 75 (G): CA 44.385 44.385 47.367 -2.982 RESID 76 (V): N 124.398 124.398 122.812 1.586 RESID 76 (V): HA 3.511 3.511 3.787 -0.276 RESID 76 (V): CA 63.391 63.391 66.288 -2.897 RESID 76 (V): CB 28.499 28.499 31.373 -2.874 RESID 77 (M): N 118.057 118.057 118.822 -0.765 RESID 77 (M): HA 3.755 3.755 4.105 -0.350 RESID 77 (M): CA 57.770 57.770 59.844 -2.074 RESID 77 (M): CB 31.029 31.029 32.019 -0.990 RESID 78 (K): N 118.765 118.765 119.711 -0.946 RESID 78 (K): HA 3.967 3.967 3.923 0.044 RESID 78 (K): CA 57.157 57.157 60.560 -3.403 RESID 78 (K): CB 29.592 29.592 32.416 -2.824 RESID 79 (T): N 114.076 114.076 113.146 0.930 RESID 79 (T): HA 3.893 3.893 4.232 -0.339 RESID 79 (T): CA 62.715 62.715 64.961 -2.246 RESID 79 (T): CB 65.978 65.978 68.505 -2.527 RESID 80 (Y): N 123.194 123.194 119.446 3.748 RESID 80 (Y): HA 4.018 4.018 4.393 -0.375 RESID 80 (Y): CA 58.832 58.832 61.438 -2.606 RESID 80 (Y): CB 36.159 36.159 38.615 -2.456 RESID 81 (R): N 118.541 118.541 117.932 0.609 RESID 81 (R): HA 4.056 4.056 4.260 -0.204 RESID 81 (R): CA 55.189 55.189 58.230 -3.041 RESID 81 (R): CB 27.670 27.670 30.821 -3.151 RESID 82 (Q): N 117.664 117.664 118.594 -0.930 RESID 82 (Q): HA 4.111 4.111 4.587 -0.476 RESID 82 (Q): CA 53.880 53.880 55.399 -1.519 RESID 82 (Q): CB 25.988 25.988 27.695 -1.707 RESID 83 (R): N 119.552 119.552 118.519 1.033 RESID 83 (R): HA 4.115 4.115 4.538 -0.423 RESID 83 (R): CA 53.889 53.889 55.705 -1.816 RESID 83 (R): CB 27.811 27.811 31.096 -3.285 RESID 84 (E): N 121.362 121.362 122.405 -1.043 RESID 84 (E): HA 4.133 4.133 4.268 -0.135 RESID 84 (E): CA 53.838 53.838 57.011 -3.173 RESID 84 (E): CB 27.445 27.445 29.431 -1.986 N HA C CA CB H RESID 3 (E): 1.871 0.104 -3.163 -3.516 -3.181 ----- RESID 4 (N): 0.149 0.155 -4.328 -3.685 -1.836 ----- RESID 5 (F): -0.942 -0.084 ----- -3.370 -2.571 ----- RESID 6 (Q): 0.603 -0.310 -3.458 -3.432 -2.685 ----- RESID 7 (T): -2.273 -0.109 -3.132 -2.439 -2.645 ----- RESID 8 (L): -1.349 -0.121 -2.863 -3.130 -2.322 ----- RESID 9 (L): 3.475 0.055 2.198 -1.946 -3.256 ----- RESID 10 (D): 5.138 -0.334 -2.086 0.084 -4.894 ----- RESID 11 (A): -0.620 -0.243 -2.850 -2.752 -3.267 ----- RESID 12 (G): -1.261 ----- -2.075 -2.625 ----- ----- RESID 13 (L): 0.369 -0.428 ----- -1.961 -3.565 ----- RESID 14 (P): ----- -0.096 -2.228 -2.981 -2.852 ----- RESID 15 (Q): 6.143 -0.399 -3.153 -1.305 -3.369 ----- RESID 16 (K): -3.414 -0.069 -2.370 -2.668 -1.530 ----- RESID 17 (V): 0.887 -0.274 -4.169 -3.235 -2.156 ----- RESID 18 (A): -0.831 -0.325 -3.081 -2.650 -2.257 ----- RESID 19 (E): 1.212 -0.296 -1.654 -1.663 -2.658 ----- RESID 20 (K): 5.687 -0.516 -0.679 -1.142 -5.735 ----- RESID 21 (L): -1.210 -0.539 -2.855 -1.094 -5.354 ----- RESID 22 (D): -2.968 -0.108 -3.142 -2.842 -1.620 ----- RESID 23 (E): -2.539 -0.078 -1.703 -2.534 -1.875 ----- RESID 24 (I): 3.430 -0.035 -2.213 -0.551 -2.550 ----- RESID 25 (Y): 5.802 -0.270 1.964 -1.748 -4.163 ----- RESID 26 (V): 4.821 -0.353 -1.695 -0.007 -3.086 ----- RESID 27 (A): -2.181 -0.167 -2.101 -1.803 -2.547 ----- RESID 28 (G): -0.415 ----- -2.484 -3.182 ----- ----- RESID 29 (L): -2.143 -0.202 -4.116 -2.500 -2.575 ----- RESID 30 (V): -1.478 -0.443 -4.445 -3.524 -1.972 ----- RESID 31 (A): 3.708 -0.088 -2.271 -3.949 -2.357 ----- RESID 32 (H): 2.844 0.707 -0.640 0.059 -2.809 ----- RESID 33 (S): -3.935 -0.367 -1.352 -0.834 -3.807 ----- RESID 34 (D): -2.249 -0.174 ----- -0.745 -1.916 ----- RESID 35 (L): -0.194 -0.202 ----- -3.318 -4.983 ----- RESID 36 (D): 2.499 -0.494 -3.103 -3.404 -4.833 ----- RESID 37 (E): -2.599 -0.239 -2.432 -3.116 -3.490 ----- RESID 38 (R): 0.654 -0.128 -2.252 -2.831 1.100 ----- RESID 39 (A): 0.123 -0.330 -3.260 -2.554 -3.674 ----- RESID 40 (I): -2.377 -0.256 -3.484 -2.695 -2.632 ----- RESID 41 (E): -3.615 -0.221 -1.756 -3.309 -2.816 ----- RESID 42 (A): -1.292 -0.080 ----- -2.295 -2.912 ----- RESID 43 (L): 0.068 0.012 -3.178 -3.020 -2.425 ----- RESID 44 (K): 0.666 -0.102 -3.295 -2.979 -2.259 ----- RESID 45 (E): -0.610 -0.135 -1.926 -2.704 -2.859 ----- RESID 46 (F): -0.322 -0.039 -1.017 -2.804 -1.415 ----- RESID 47 (N): -0.939 -0.233 -3.688 -2.469 -4.726 ----- RESID 48 (E): 1.425 -0.172 -4.068 -2.055 -1.976 ----- RESID 49 (D): -2.993 -0.221 -1.599 -2.405 -3.315 ----- RESID 50 (G): 1.578 ----- -4.105 -2.630 ----- ----- RESID 51 (A): -0.988 -0.412 -2.566 -2.623 -1.426 ----- RESID 52 (L): -3.233 -0.037 -2.244 -2.283 -3.632 ----- RESID 53 (A): 1.538 0.054 ----- -2.262 -2.588 ----- RESID 54 (V): 0.664 0.035 ----- -3.469 -2.911 ----- RESID 55 (L): -0.978 -0.098 -2.718 -3.130 -2.466 ----- RESID 56 (Q): 0.749 -0.065 -3.666 -3.994 -3.315 ----- RESID 57 (Q): -0.659 -0.138 -0.897 -2.596 -3.816 ----- RESID 58 (F): 1.063 -0.138 -4.864 -2.621 -2.079 ----- RESID 59 (K): -0.646 -0.356 -3.858 -2.686 -2.637 ----- RESID 60 (D): -1.583 -0.073 -1.776 -2.599 -3.534 ----- RESID 61 (S): 2.299 -0.213 -3.821 -1.048 -3.074 ----- RESID 62 (D): -2.282 -0.094 ----- -3.292 -4.084 ----- RESID 63 (L): -1.607 -0.364 ----- -1.448 -1.304 ----- RESID 64 (S): -0.138 -0.044 -1.590 0.256 -2.065 ----- RESID 65 (H): 1.208 0.598 -3.617 -4.300 -0.937 ----- RESID 66 (V): 1.118 -0.091 -4.729 -3.980 -3.015 ----- RESID 67 (Q): -1.474 0.076 ----- -3.268 -2.144 ----- RESID 68 (N): -0.153 -0.015 ----- -2.877 -2.515 ----- RESID 69 (K): 2.463 -0.135 ----- -1.485 -1.562 ----- RESID 70 (S): 1.392 -0.048 ----- -1.917 -2.550 ----- RESID 71 (A): -1.576 -0.226 ----- -2.944 -3.084 ----- RESID 72 (F): 0.719 -0.110 -1.434 -2.276 -2.044 ----- RESID 73 (L): 0.260 -0.497 -2.555 -3.200 -4.221 ----- RESID 74 (C): -1.368 0.082 -1.715 -2.849 -3.526 ----- RESID 75 (G): 2.695 ----- -2.399 -2.982 ----- ----- RESID 76 (V): 1.586 -0.276 ----- -2.897 -2.874 ----- RESID 77 (M): -0.765 -0.350 ----- -2.074 -0.990 ----- RESID 78 (K): -0.946 0.044 ----- -3.403 -2.824 ----- RESID 79 (T): 0.930 -0.339 ----- -2.246 -2.527 ----- RESID 80 (Y): 3.748 -0.375 ----- -2.606 -2.456 ----- RESID 81 (R): 0.609 -0.204 ----- -3.041 -3.151 ----- RESID 82 (Q): -0.930 -0.476 ----- -1.519 -1.707 ----- RESID 83 (R): 1.033 -0.423 ----- -1.816 -3.285 ----- RESID 84 (E): -1.043 -0.135 ----- -3.173 -1.986 ----- DATA CS_STAT_INFO N RMS: 2.288 ppm Count: 82 Average Difference: -0.206 +/- 2.293 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 80 Average Difference: 0.169 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 2.849 ppm Count: 60 Average Difference: 2.522 +/- 1.337 ppm DATA CS_STAT_INFO CA RMS: 2.642 ppm Count: 83 Average Difference: 2.456 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 2.971 ppm Count: 79 Average Difference: 2.777 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.046 119.046 115.823 3.223 RESID 2 (S): HA 4.509 4.509 4.605 -0.096 RESID 2 (S): C 172.827 172.827 175.706 -2.879 RESID 2 (S): CA 55.872 55.872 57.854 -1.982 RESID 2 (S): CB 61.645 61.645 64.421 -2.776 RESID 3 (E): N 121.401 121.401 120.130 1.271 RESID 3 (E): HA 4.172 4.172 4.177 -0.005 RESID 3 (E): C 174.375 174.375 177.925 -3.550 RESID 3 (E): CA 55.645 55.645 58.898 -3.253 RESID 3 (E): CB 26.263 26.263 29.243 -2.980 RESID 4 (N): N 117.467 117.467 118.496 -1.029 RESID 4 (N): HA 4.539 4.539 4.268 0.271 RESID 4 (N): C 172.792 172.792 176.932 -4.140 RESID 4 (N): CA 51.568 51.568 54.929 -3.361 RESID 4 (N): CB 36.628 36.628 37.739 -1.111 RESID 5 (F): N 121.588 121.588 122.181 -0.593 RESID 5 (F): HA 3.979 3.979 4.104 -0.125 RESID 5 (F): CA 58.679 58.679 61.292 -2.613 RESID 5 (F): CB 36.226 36.226 38.830 -2.604 RESID 6 (Q): N 117.868 117.868 117.244 0.624 RESID 6 (Q): HA 3.478 3.478 3.860 -0.382 RESID 6 (Q): C 174.670 174.670 178.398 -3.728 RESID 6 (Q): CA 55.301 55.301 58.549 -3.248 RESID 6 (Q): CB 25.257 25.257 28.090 -2.833 RESID 7 (T): N 114.124 114.124 117.640 -3.516 RESID 7 (T): HA 3.862 3.862 3.917 -0.055 RESID 7 (T): C 173.949 173.949 176.431 -2.482 RESID 7 (T): CA 62.909 62.909 66.096 -3.187 RESID 7 (T): CB 65.814 65.814 68.560 -2.746 RESID 8 (L): N 121.809 121.809 121.871 -0.062 RESID 8 (L): HA 3.893 3.893 3.888 0.005 RESID 8 (L): C 175.915 175.915 178.436 -2.521 RESID 8 (L): CA 54.612 54.612 57.994 -3.382 RESID 8 (L): CB 39.027 39.027 41.526 -2.499 RESID 9 (L): N 119.407 119.407 117.644 1.763 RESID 9 (L): HA 3.999 3.999 4.004 -0.005 RESID 9 (L): C 179.642 179.642 179.620 0.022 RESID 9 (L): CA 54.393 54.393 57.299 -2.906 RESID 9 (L): CB 38.343 38.343 41.590 -3.247 RESID 10 (D): N 122.019 122.019 118.068 3.951 RESID 10 (D): HA 4.229 4.229 4.557 -0.328 RESID 10 (D): C 174.743 174.743 176.159 -1.416 RESID 10 (D): CA 53.829 53.829 54.924 -1.095 RESID 10 (D): CB 36.965 36.965 41.001 -4.036 RESID 11 (A): N 121.088 121.088 120.191 0.897 RESID 11 (A): HA 4.208 4.208 4.526 -0.318 RESID 11 (A): C 174.553 174.553 177.662 -3.109 RESID 11 (A): CA 49.682 49.682 51.987 -2.305 RESID 11 (A): CB 15.391 15.391 19.256 -3.865 RESID 12 (G): N 104.096 104.096 105.951 -1.855 RESID 12 (G): C 172.183 172.183 174.963 -2.780 RESID 12 (G): CA 42.150 42.150 44.574 -2.424 RESID 13 (L): N 120.523 120.523 123.369 -2.846 RESID 13 (L): HA 4.365 4.365 4.663 -0.298 RESID 13 (L): CA 50.153 50.153 52.767 -2.614 RESID 13 (L): CB 38.486 38.486 41.761 -3.275 RESID 14 (P): HA 4.351 4.351 4.501 -0.150 RESID 14 (P): C 174.611 174.611 177.484 -2.873 RESID 14 (P): CA 59.728 59.728 62.593 -2.865 RESID 14 (P): CB 29.803 29.803 32.781 -2.978 RESID 15 (Q): N 124.429 124.429 122.066 2.363 RESID 15 (Q): HA 3.689 3.689 3.994 -0.305 RESID 15 (Q): C 174.848 174.848 177.732 -2.884 RESID 15 (Q): CA 57.850 57.850 60.194 -2.344 RESID 15 (Q): CB 25.333 25.333 28.641 -3.308 RESID 16 (K): N 115.638 115.638 116.905 -1.267 RESID 16 (K): HA 4.022 4.022 4.112 -0.090 RESID 16 (K): C 176.800 176.800 179.123 -2.323 RESID 16 (K): CA 56.624 56.624 59.511 -2.887 RESID 16 (K): CB 29.837 29.837 31.764 -1.927 RESID 17 (V): N 118.513 118.513 119.693 -1.180 RESID 17 (V): HA 3.390 3.390 3.697 -0.307 RESID 17 (V): C 173.946 173.946 177.712 -3.766 RESID 17 (V): CA 62.811 62.811 66.309 -3.498 RESID 17 (V): CB 29.088 29.088 31.692 -2.604 RESID 18 (A): N 121.811 121.811 122.671 -0.860 RESID 18 (A): HA 3.733 3.733 3.920 -0.187 RESID 18 (A): C 176.571 176.571 179.851 -3.280 RESID 18 (A): CA 52.519 52.519 55.714 -3.195 RESID 18 (A): CB 15.616 15.616 18.108 -2.492 RESID 19 (E): N 116.183 116.183 118.480 -2.297 RESID 19 (E): HA 3.913 3.913 3.988 -0.075 RESID 19 (E): C 176.184 176.184 179.262 -3.078 RESID 19 (E): CA 56.832 56.832 60.012 -3.180 RESID 19 (E): CB 27.114 27.114 29.521 -2.407 RESID 20 (K): N 120.202 120.202 117.787 2.415 RESID 20 (K): HA 4.063 4.063 4.094 -0.031 RESID 20 (K): C 175.707 175.707 178.931 -3.224 RESID 20 (K): CA 54.340 54.340 58.632 -4.292 RESID 20 (K): CB 27.152 27.152 31.868 -4.716 RESID 21 (L): N 120.188 120.188 119.877 0.311 RESID 21 (L): HA 3.904 3.904 4.105 -0.201 RESID 21 (L): C 175.138 175.138 178.217 -3.079 RESID 21 (L): CA 54.762 54.762 56.945 -2.183 RESID 21 (L): CB 38.389 38.389 42.058 -3.669 RESID 22 (D): N 118.729 118.729 121.165 -2.436 RESID 22 (D): HA 4.425 4.425 4.693 -0.268 RESID 22 (D): C 175.147 175.147 178.702 -3.555 RESID 22 (D): CA 55.276 55.276 57.635 -2.359 RESID 22 (D): CB 39.303 39.303 40.692 -1.389 RESID 23 (E): N 117.201 117.201 119.581 -2.380 RESID 23 (E): HA 3.889 3.889 4.088 -0.199 RESID 23 (E): C 177.140 177.140 179.196 -2.056 RESID 23 (E): CA 56.749 56.749 58.847 -2.098 RESID 23 (E): CB 27.041 27.041 29.615 -2.574 RESID 24 (I): N 121.465 121.465 119.063 2.402 RESID 24 (I): HA 3.607 3.607 3.662 -0.055 RESID 24 (I): C 174.918 174.918 177.419 -2.501 RESID 24 (I): CA 63.184 63.184 64.484 -1.300 RESID 24 (I): CB 34.967 34.967 37.772 -2.805 RESID 25 (Y): N 120.955 120.955 114.268 6.687 RESID 25 (Y): HA 4.812 4.812 5.147 -0.335 RESID 25 (Y): C 179.018 179.018 176.843 2.175 RESID 25 (Y): CA 56.172 56.172 56.803 -0.631 RESID 25 (Y): CB 34.419 34.419 37.357 -2.938 RESID 26 (V): N 123.429 123.429 119.010 4.419 RESID 26 (V): HA 3.591 3.591 4.011 -0.420 RESID 26 (V): C 175.383 175.383 177.109 -1.726 RESID 26 (V): CA 63.501 63.501 63.749 -0.248 RESID 26 (V): CB 28.993 28.993 32.422 -3.429 RESID 27 (A): N 120.082 120.082 122.129 -2.047 RESID 27 (A): HA 4.205 4.205 4.299 -0.094 RESID 27 (A): C 175.640 175.640 178.071 -2.431 RESID 27 (A): CA 50.270 50.270 52.901 -2.631 RESID 27 (A): CB 15.992 15.992 19.141 -3.149 RESID 28 (G): N 105.543 105.543 105.380 0.163 RESID 28 (G): C 172.315 172.315 175.077 -2.762 RESID 28 (G): CA 42.539 42.539 45.090 -2.551 RESID 29 (L): N 119.155 119.155 119.614 -0.459 RESID 29 (L): HA 4.005 4.005 4.294 -0.289 RESID 29 (L): C 173.807 173.807 176.940 -3.133 RESID 29 (L): CA 54.080 54.080 56.335 -2.255 RESID 29 (L): CB 39.786 39.786 42.489 -2.703 RESID 30 (V): N 109.334 109.334 109.654 -0.320 RESID 30 (V): HA 4.216 4.216 4.927 -0.711 RESID 30 (V): C 170.244 170.244 174.215 -3.971 RESID 30 (V): CA 56.444 56.444 59.627 -3.183 RESID 30 (V): CB 32.365 32.365 35.769 -3.404 RESID 31 (A): N 126.238 126.238 123.811 2.427 RESID 31 (A): HA 4.559 4.559 4.744 -0.185 RESID 31 (A): C 176.016 176.016 178.484 -2.468 RESID 31 (A): CA 47.470 47.470 50.678 -3.208 RESID 31 (A): CB 18.040 18.040 20.541 -2.501 RESID 32 (H): N 120.680 120.680 118.794 1.886 RESID 32 (H): HA 3.990 3.990 2.816 1.174 RESID 32 (H): C 174.379 174.379 175.592 -1.213 RESID 32 (H): CA 56.668 56.668 57.520 -0.852 RESID 32 (H): CB 26.452 26.452 28.936 -2.485 RESID 33 (S): N 109.997 109.997 112.269 -2.272 RESID 33 (S): HA 4.125 4.125 4.473 -0.348 RESID 33 (S): C 172.444 172.444 174.744 -2.300 RESID 33 (S): CA 56.158 56.158 56.889 -0.731 RESID 33 (S): CB 60.045 60.045 62.825 -2.780 RESID 34 (D): N 119.785 119.785 121.475 -1.690 RESID 34 (D): HA 4.520 4.520 4.566 -0.045 RESID 34 (D): CA 53.516 53.516 55.831 -2.315 RESID 34 (D): CB 39.490 39.490 41.389 -1.899 RESID 35 (L): N 118.248 118.248 118.270 -0.022 RESID 35 (L): HA 4.453 4.453 4.425 0.028 RESID 35 (L): CA 50.364 50.364 54.952 -4.588 RESID 35 (L): CB 38.642 38.642 42.415 -3.773 RESID 36 (D): N 122.922 122.922 117.140 5.782 RESID 36 (D): HA 4.425 4.425 4.813 -0.388 RESID 36 (D): C 173.050 173.050 176.571 -3.521 RESID 36 (D): CA 49.746 49.746 53.016 -3.270 RESID 36 (D): CB 39.169 39.169 43.283 -4.114 RESID 37 (E): N 119.277 119.277 121.385 -2.108 RESID 37 (E): HA 3.826 3.826 4.027 -0.201 RESID 37 (E): C 175.878 175.878 178.309 -2.431 RESID 37 (E): CA 56.924 56.924 59.933 -3.009 RESID 37 (E): CB 26.411 26.411 29.771 -3.360 RESID 38 (R): N 117.965 117.965 117.732 0.233 RESID 38 (R): HA 3.932 3.932 4.054 -0.122 RESID 38 (R): C 176.285 176.285 178.607 -2.322 RESID 38 (R): CA 55.806 55.806 58.436 -2.630 RESID 38 (R): CB 30.966 30.966 29.764 1.202 RESID 39 (A): N 123.247 123.247 123.115 0.132 RESID 39 (A): HA 3.878 3.878 4.144 -0.266 RESID 39 (A): C 175.872 175.872 179.126 -3.254 RESID 39 (A): CA 52.242 52.242 55.081 -2.838 RESID 39 (A): CB 15.191 15.191 18.528 -3.337 RESID 40 (I): N 116.462 116.462 119.291 -2.829 RESID 40 (I): HA 3.444 3.444 3.610 -0.166 RESID 40 (I): C 175.056 175.056 177.960 -2.904 RESID 40 (I): CA 60.848 60.848 65.706 -4.858 RESID 40 (I): CB 33.621 33.621 37.669 -4.048 RESID 41 (E): N 117.817 117.817 119.724 -1.907 RESID 41 (E): HA 3.785 3.785 3.892 -0.107 RESID 41 (E): C 176.503 176.503 178.783 -2.280 RESID 41 (E): CA 56.411 56.411 59.699 -3.288 RESID 41 (E): CB 26.360 26.360 29.747 -3.387 RESID 42 (A): N 120.852 120.852 121.844 -0.992 RESID 42 (A): HA 4.068 4.068 4.066 0.002 RESID 42 (A): CA 51.977 51.977 54.635 -2.658 RESID 42 (A): CB 15.329 15.329 18.686 -3.357 RESID 43 (L): N 120.443 120.443 119.802 0.641 RESID 43 (L): HA 4.139 4.139 4.193 -0.054 RESID 43 (L): C 176.351 176.351 179.796 -3.445 RESID 43 (L): CA 54.853 54.853 57.842 -2.989 RESID 43 (L): CB 39.586 39.586 41.774 -2.188 RESID 44 (K): N 116.644 116.644 117.051 -0.407 RESID 44 (K): HA 4.025 4.025 4.108 -0.083 RESID 44 (K): C 174.406 174.406 177.530 -3.124 RESID 44 (K): CA 55.431 55.431 58.400 -2.969 RESID 44 (K): CB 29.673 29.673 32.069 -2.396 RESID 45 (E): N 115.882 115.882 116.356 -0.474 RESID 45 (E): HA 4.014 4.014 3.994 0.020 RESID 45 (E): C 174.383 174.383 176.827 -2.444 RESID 45 (E): CA 54.281 54.281 57.285 -3.004 RESID 45 (E): CB 26.997 26.997 29.663 -2.667 RESID 46 (F): N 118.293 118.293 118.443 -0.150 RESID 46 (F): HA 4.348 4.348 4.479 -0.131 RESID 46 (F): C 173.933 173.933 175.375 -1.442 RESID 46 (F): CA 55.339 55.339 57.619 -2.280 RESID 46 (F): CB 38.417 38.417 39.571 -1.153 RESID 47 (N): N 117.552 117.552 121.338 -3.786 RESID 47 (N): HA 4.607 4.607 4.606 0.001 RESID 47 (N): C 172.500 172.500 176.441 -3.941 RESID 47 (N): CA 49.660 49.660 52.845 -3.185 RESID 47 (N): CB 35.186 35.186 39.224 -4.038 RESID 48 (E): N 121.194 121.194 119.717 1.477 RESID 48 (E): HA 3.678 3.678 3.936 -0.258 RESID 48 (E): C 174.313 174.313 178.321 -4.008 RESID 48 (E): CA 58.386 58.386 60.457 -2.071 RESID 48 (E): CB 27.594 27.594 29.620 -2.026 RESID 49 (D): N 115.316 115.316 117.845 -2.529 RESID 49 (D): HA 4.223 4.223 4.516 -0.293 RESID 49 (D): C 176.778 176.778 178.572 -1.794 RESID 49 (D): CA 54.688 54.688 57.315 -2.627 RESID 49 (D): CB 37.441 37.441 40.462 -3.021 RESID 50 (G): N 109.745 109.745 107.656 2.089 RESID 50 (G): C 171.469 171.469 175.582 -4.113 RESID 50 (G): CA 44.341 44.341 46.298 -1.957 RESID 51 (A): N 123.698 123.698 125.073 -1.375 RESID 51 (A): HA 3.367 3.367 3.716 -0.349 RESID 51 (A): C 177.022 177.022 179.386 -2.364 RESID 51 (A): CA 52.163 52.163 54.640 -2.477 RESID 51 (A): CB 16.810 16.810 18.221 -1.411 RESID 52 (L): N 115.728 115.728 118.864 -3.136 RESID 52 (L): HA 3.788 3.788 3.788 -0.000 RESID 52 (L): C 176.760 176.760 178.784 -2.024 RESID 52 (L): CA 55.261 55.261 57.919 -2.658 RESID 52 (L): CB 38.006 38.006 41.572 -3.566 RESID 53 (A): N 123.490 123.490 121.965 1.525 RESID 53 (A): HA 4.020 4.020 3.940 0.080 RESID 53 (A): CA 52.438 52.438 54.950 -2.512 RESID 53 (A): CB 15.446 15.446 17.973 -2.527 RESID 54 (V): N 119.648 119.648 118.084 1.564 RESID 54 (V): HA 3.078 3.078 3.025 0.053 RESID 54 (V): CA 62.949 62.949 65.820 -2.871 RESID 54 (V): CB 28.357 28.357 30.423 -2.066 RESID 55 (L): N 118.185 118.185 118.828 -0.643 RESID 55 (L): HA 3.841 3.841 3.910 -0.069 RESID 55 (L): C 175.988 175.988 178.850 -2.862 RESID 55 (L): CA 54.655 54.655 57.759 -3.104 RESID 55 (L): CB 38.850 38.850 41.347 -2.497 RESID 56 (Q): N 120.271 120.271 118.566 1.705 RESID 56 (Q): HA 3.755 3.755 3.883 -0.128 RESID 56 (Q): C 174.357 174.357 178.168 -3.811 RESID 56 (Q): CA 55.719 55.719 58.731 -3.012 RESID 56 (Q): CB 25.217 25.217 27.473 -2.256 RESID 57 (Q): N 117.610 117.610 118.857 -1.247 RESID 57 (Q): HA 3.995 3.995 4.186 -0.191 RESID 57 (Q): C 177.125 177.125 177.854 -0.729 RESID 57 (Q): CA 56.060 56.060 58.393 -2.333 RESID 57 (Q): CB 25.148 25.148 28.996 -3.848 RESID 58 (F): N 120.365 120.365 120.619 -0.254 RESID 58 (F): HA 4.200 4.200 4.444 -0.244 RESID 58 (F): C 172.960 172.960 177.022 -4.062 RESID 58 (F): CA 58.622 58.622 59.951 -1.329 RESID 58 (F): CB 37.309 37.309 39.391 -2.082 RESID 59 (K): N 117.757 117.757 117.824 -0.067 RESID 59 (K): HA 3.627 3.627 3.784 -0.157 RESID 59 (K): C 174.015 174.015 177.690 -3.675 RESID 59 (K): CA 56.227 56.227 59.422 -3.195 RESID 59 (K): CB 29.478 29.478 32.285 -2.807 RESID 60 (D): N 116.580 116.580 116.872 -0.292 RESID 60 (D): HA 4.630 4.630 4.660 -0.030 RESID 60 (D): C 174.154 174.154 176.264 -2.110 RESID 60 (D): CA 51.754 51.754 54.305 -2.551 RESID 60 (D): CB 38.013 38.013 41.581 -3.568 RESID 61 (S): N 117.142 117.142 114.843 2.299 RESID 61 (S): HA 4.383 4.383 4.446 -0.063 RESID 61 (S): C 169.538 169.538 174.390 -4.852 RESID 61 (S): CA 56.682 56.682 58.263 -1.581 RESID 61 (S): CB 61.698 61.698 64.783 -3.085 RESID 62 (D): N 120.580 120.580 121.206 -0.626 RESID 62 (D): HA 4.550 4.550 4.710 -0.160 RESID 62 (D): CA 50.266 50.266 53.452 -3.186 RESID 62 (D): CB 36.179 36.179 40.602 -4.423 RESID 63 (L): N 126.269 126.269 125.579 0.690 RESID 63 (L): HA 3.811 3.811 4.363 -0.552 RESID 63 (L): CA 51.921 51.921 53.669 -1.748 RESID 63 (L): CB 39.003 39.003 41.367 -2.364 RESID 64 (S): N 116.388 116.388 114.636 1.752 RESID 64 (S): HA 3.862 3.862 4.140 -0.278 RESID 64 (S): C 172.812 172.812 175.493 -2.681 RESID 64 (S): CA 58.914 58.914 60.204 -1.290 RESID 64 (S): CB 59.851 59.851 63.299 -3.448 RESID 65 (H): N 117.601 117.601 116.595 1.006 RESID 65 (H): HA 4.713 4.713 4.757 -0.044 RESID 65 (H): C 171.008 171.008 174.462 -3.454 RESID 65 (H): CA 52.236 52.236 54.755 -2.519 RESID 65 (H): CB 25.765 25.765 30.750 -4.985 RESID 66 (V): N 121.466 121.466 121.553 -0.087 RESID 66 (V): HA 3.857 3.857 4.128 -0.271 RESID 66 (V): C 172.336 172.336 175.642 -3.306 RESID 66 (V): CA 59.147 59.147 63.292 -4.145 RESID 66 (V): CB 29.577 29.577 33.191 -3.614 RESID 67 (Q): N 127.282 127.282 122.445 4.837 RESID 67 (Q): HA 4.149 4.149 4.532 -0.383 RESID 67 (Q): CA 55.100 55.100 56.012 -0.912 RESID 67 (Q): CB 26.315 26.315 29.921 -3.606 RESID 68 (N): N 117.044 117.044 121.602 -4.558 RESID 68 (N): HA 4.935 4.935 4.663 0.272 RESID 68 (N): CA 48.730 48.730 53.315 -4.585 RESID 68 (N): CB 35.131 35.131 38.780 -3.649 RESID 69 (K): N 125.145 125.145 124.153 0.992 RESID 69 (K): HA 3.933 3.933 4.189 -0.256 RESID 69 (K): CA 57.605 57.605 58.815 -1.210 RESID 69 (K): CB 30.295 30.295 32.081 -1.786 RESID 70 (S): N 116.020 116.020 115.440 0.580 RESID 70 (S): HA 4.220 4.220 4.101 0.119 RESID 70 (S): CA 59.898 59.898 62.225 -2.327 RESID 70 (S): CB 59.848 59.848 62.409 -2.561 RESID 71 (A): N 123.444 123.444 123.563 -0.119 RESID 71 (A): HA 3.974 3.974 4.224 -0.250 RESID 71 (A): CA 51.870 51.870 54.313 -2.443 RESID 71 (A): CB 15.067 15.067 18.283 -3.216 RESID 72 (F): N 120.178 120.178 119.302 0.876 RESID 72 (F): HA 4.142 4.142 4.331 -0.189 RESID 72 (F): C 175.653 175.653 176.726 -1.073 RESID 72 (F): CA 58.917 58.917 60.882 -1.965 RESID 72 (F): CB 37.354 37.354 40.018 -2.664 RESID 73 (L): N 121.921 121.921 121.893 0.028 RESID 73 (L): HA 3.753 3.753 3.415 0.338 RESID 73 (L): C 175.921 175.921 178.279 -2.358 RESID 73 (L): CA 55.684 55.684 58.425 -2.741 RESID 73 (L): CB 37.424 37.424 40.984 -3.560 RESID 74 (C): N 116.964 116.964 116.002 0.962 RESID 74 (C): HA 4.112 4.112 4.147 -0.035 RESID 74 (C): C 174.901 174.901 177.167 -2.266 RESID 74 (C): CA 61.104 61.104 62.432 -1.328 RESID 74 (C): CB 23.632 23.632 26.458 -2.826 RESID 75 (G): N 110.524 110.524 108.960 1.564 RESID 75 (G): C 173.633 173.633 175.701 -2.068 RESID 75 (G): CA 44.385 44.385 46.752 -2.367 RESID 76 (V): N 124.398 124.398 123.728 0.670 RESID 76 (V): HA 3.511 3.511 3.459 0.052 RESID 76 (V): CA 63.391 63.391 66.903 -3.511 RESID 76 (V): CB 28.499 28.499 31.841 -3.342 RESID 77 (M): N 118.057 118.057 116.793 1.264 RESID 77 (M): HA 3.755 3.755 3.980 -0.225 RESID 77 (M): CA 57.770 57.770 59.861 -2.091 RESID 77 (M): CB 31.029 31.029 31.946 -0.917 RESID 78 (K): N 118.765 118.765 119.922 -1.157 RESID 78 (K): HA 3.967 3.967 3.995 -0.028 RESID 78 (K): CA 57.157 57.157 60.295 -3.138 RESID 78 (K): CB 29.592 29.592 32.352 -2.760 RESID 79 (T): N 114.076 114.076 114.655 -0.579 RESID 79 (T): HA 3.893 3.893 4.063 -0.170 RESID 79 (T): CA 62.715 62.715 66.147 -3.432 RESID 79 (T): CB 65.978 65.978 68.660 -2.682 RESID 80 (Y): N 123.194 123.194 119.619 3.575 RESID 80 (Y): HA 4.018 4.018 4.201 -0.183 RESID 80 (Y): CA 58.832 58.832 62.044 -3.212 RESID 80 (Y): CB 36.159 36.159 38.584 -2.425 RESID 81 (R): N 118.541 118.541 117.909 0.632 RESID 81 (R): HA 4.056 4.056 4.199 -0.143 RESID 81 (R): CA 55.189 55.189 58.759 -3.570 RESID 81 (R): CB 27.670 27.670 30.064 -2.393 RESID 82 (Q): N 117.664 117.664 117.641 0.023 RESID 82 (Q): HA 4.111 4.111 4.508 -0.397 RESID 82 (Q): CA 53.880 53.880 54.490 -0.610 RESID 82 (Q): CB 25.988 25.988 28.830 -2.842 RESID 83 (R): N 119.552 119.552 122.066 -2.514 RESID 83 (R): HA 4.115 4.115 4.212 -0.097 RESID 83 (R): CA 53.889 53.889 56.027 -2.138 RESID 83 (R): CB 27.811 27.811 28.834 -1.023 RESID 84 (E): N 121.362 121.362 124.567 -3.205 RESID 84 (E): HA 4.133 4.133 4.341 -0.208 RESID 84 (E): CA 53.838 53.838 56.309 -2.471 RESID 84 (E): CB 27.445 27.445 29.288 -1.843 N HA C CA CB H RESID 3 (E): 1.271 -0.005 -3.550 -3.253 -2.980 ----- RESID 4 (N): -1.029 0.271 -4.140 -3.361 -1.111 ----- RESID 5 (F): -0.593 -0.125 ----- -2.613 -2.604 ----- RESID 6 (Q): 0.624 -0.382 -3.728 -3.248 -2.833 ----- RESID 7 (T): -3.516 -0.055 -2.482 -3.187 -2.746 ----- RESID 8 (L): -0.062 0.005 -2.521 -3.382 -2.499 ----- RESID 9 (L): 1.763 -0.005 0.022 -2.906 -3.247 ----- RESID 10 (D): 3.951 -0.328 -1.416 -1.095 -4.036 ----- RESID 11 (A): 0.897 -0.318 -3.109 -2.305 -3.865 ----- RESID 12 (G): -1.855 ----- -2.780 -2.424 ----- ----- RESID 13 (L): -2.846 -0.298 ----- -2.614 -3.275 ----- RESID 14 (P): ----- -0.150 -2.873 -2.865 -2.978 ----- RESID 15 (Q): 2.363 -0.305 -2.884 -2.344 -3.308 ----- RESID 16 (K): -1.267 -0.090 -2.323 -2.887 -1.927 ----- RESID 17 (V): -1.180 -0.307 -3.766 -3.498 -2.604 ----- RESID 18 (A): -0.860 -0.187 -3.280 -3.195 -2.492 ----- RESID 19 (E): -2.297 -0.075 -3.078 -3.180 -2.407 ----- RESID 20 (K): 2.415 -0.031 -3.224 -4.292 -4.716 ----- RESID 21 (L): 0.311 -0.201 -3.079 -2.183 -3.669 ----- RESID 22 (D): -2.436 -0.268 -3.555 -2.359 -1.389 ----- RESID 23 (E): -2.380 -0.199 -2.056 -2.098 -2.574 ----- RESID 24 (I): 2.402 -0.055 -2.501 -1.300 -2.805 ----- RESID 25 (Y): 6.687 -0.335 2.175 -0.631 -2.938 ----- RESID 26 (V): 4.419 -0.420 -1.726 -0.248 -3.429 ----- RESID 27 (A): -2.047 -0.094 -2.431 -2.631 -3.149 ----- RESID 28 (G): 0.163 ----- -2.762 -2.551 ----- ----- RESID 29 (L): -0.459 -0.289 -3.133 -2.255 -2.703 ----- RESID 30 (V): -0.320 -0.711 -3.971 -3.183 -3.404 ----- RESID 31 (A): 2.427 -0.185 -2.468 -3.208 -2.501 ----- RESID 32 (H): 1.886 1.174 -1.213 -0.852 -2.485 ----- RESID 33 (S): -2.272 -0.348 -2.300 -0.731 -2.780 ----- RESID 34 (D): -1.690 -0.045 ----- -2.315 -1.899 ----- RESID 35 (L): -0.022 0.028 ----- -4.588 -3.773 ----- RESID 36 (D): 5.782 -0.388 -3.521 -3.270 -4.114 ----- RESID 37 (E): -2.108 -0.201 -2.431 -3.009 -3.360 ----- RESID 38 (R): 0.233 -0.122 -2.322 -2.630 1.202 ----- RESID 39 (A): 0.132 -0.266 -3.254 -2.838 -3.337 ----- RESID 40 (I): -2.829 -0.166 -2.904 -4.858 -4.048 ----- RESID 41 (E): -1.907 -0.107 -2.280 -3.288 -3.387 ----- RESID 42 (A): -0.992 0.002 ----- -2.658 -3.357 ----- RESID 43 (L): 0.641 -0.054 -3.445 -2.989 -2.188 ----- RESID 44 (K): -0.407 -0.083 -3.124 -2.969 -2.396 ----- RESID 45 (E): -0.474 0.020 -2.444 -3.004 -2.667 ----- RESID 46 (F): -0.150 -0.131 -1.442 -2.280 -1.153 ----- RESID 47 (N): -3.786 0.001 -3.941 -3.185 -4.038 ----- RESID 48 (E): 1.477 -0.258 -4.008 -2.071 -2.026 ----- RESID 49 (D): -2.529 -0.293 -1.794 -2.627 -3.021 ----- RESID 50 (G): 2.089 ----- -4.113 -1.957 ----- ----- RESID 51 (A): -1.375 -0.349 -2.364 -2.477 -1.411 ----- RESID 52 (L): -3.136 -0.000 -2.024 -2.658 -3.566 ----- RESID 53 (A): 1.525 0.080 ----- -2.512 -2.527 ----- RESID 54 (V): 1.564 0.053 ----- -2.871 -2.066 ----- RESID 55 (L): -0.643 -0.069 -2.862 -3.104 -2.497 ----- RESID 56 (Q): 1.705 -0.128 -3.811 -3.012 -2.256 ----- RESID 57 (Q): -1.247 -0.191 -0.729 -2.333 -3.848 ----- RESID 58 (F): -0.254 -0.244 -4.062 -1.329 -2.082 ----- RESID 59 (K): -0.067 -0.157 -3.675 -3.195 -2.807 ----- RESID 60 (D): -0.292 -0.030 -2.110 -2.551 -3.568 ----- RESID 61 (S): 2.299 -0.063 -4.852 -1.581 -3.085 ----- RESID 62 (D): -0.626 -0.160 ----- -3.186 -4.423 ----- RESID 63 (L): 0.690 -0.552 ----- -1.748 -2.364 ----- RESID 64 (S): 1.752 -0.278 -2.681 -1.290 -3.448 ----- RESID 65 (H): 1.006 -0.044 -3.454 -2.519 -4.985 ----- RESID 66 (V): -0.087 -0.271 -3.306 -4.145 -3.614 ----- RESID 67 (Q): 4.837 -0.383 ----- -0.912 -3.606 ----- RESID 68 (N): -4.558 0.272 ----- -4.585 -3.649 ----- RESID 69 (K): 0.992 -0.256 ----- -1.210 -1.786 ----- RESID 70 (S): 0.580 0.119 ----- -2.327 -2.561 ----- RESID 71 (A): -0.119 -0.250 ----- -2.443 -3.216 ----- RESID 72 (F): 0.876 -0.189 -1.073 -1.965 -2.664 ----- RESID 73 (L): 0.028 0.338 -2.358 -2.741 -3.560 ----- RESID 74 (C): 0.962 -0.035 -2.266 -1.328 -2.826 ----- RESID 75 (G): 1.564 ----- -2.068 -2.367 ----- ----- RESID 76 (V): 0.670 0.052 ----- -3.511 -3.342 ----- RESID 77 (M): 1.264 -0.225 ----- -2.091 -0.917 ----- RESID 78 (K): -1.157 -0.028 ----- -3.138 -2.760 ----- RESID 79 (T): -0.579 -0.170 ----- -3.432 -2.682 ----- RESID 80 (Y): 3.575 -0.183 ----- -3.212 -2.425 ----- RESID 81 (R): 0.632 -0.143 ----- -3.570 -2.393 ----- RESID 82 (Q): 0.023 -0.397 ----- -0.610 -2.842 ----- RESID 83 (R): -2.514 -0.097 ----- -2.138 -1.023 ----- RESID 84 (E): -3.205 -0.208 ----- -2.471 -1.843 ----- DATA CS_STAT_INFO N RMS: 2.138 ppm Count: 82 Average Difference: -0.116 +/- 2.148 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 80 Average Difference: 0.137 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 2.914 ppm Count: 60 Average Difference: 2.696 +/- 1.115 ppm DATA CS_STAT_INFO CA RMS: 2.732 ppm Count: 83 Average Difference: 2.578 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 2.966 ppm Count: 79 Average Difference: 2.816 +/- 0.939 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.046 119.046 115.616 3.430 RESID 2 (S): HA 4.509 4.509 4.888 -0.379 RESID 2 (S): C 172.827 172.827 174.993 -2.166 RESID 2 (S): CA 55.872 55.872 55.939 -0.067 RESID 2 (S): CB 61.645 61.645 64.249 -2.603 RESID 3 (E): N 121.401 121.401 121.320 0.081 RESID 3 (E): HA 4.172 4.172 4.163 0.009 RESID 3 (E): C 174.375 174.375 177.845 -3.470 RESID 3 (E): CA 55.645 55.645 58.779 -3.134 RESID 3 (E): CB 26.263 26.263 29.384 -3.122 RESID 4 (N): N 117.467 117.467 117.751 -0.284 RESID 4 (N): HA 4.539 4.539 4.453 0.086 RESID 4 (N): C 172.792 172.792 176.657 -3.865 RESID 4 (N): CA 51.568 51.568 54.826 -3.258 RESID 4 (N): CB 36.628 36.628 38.036 -1.408 RESID 5 (F): N 121.588 121.588 122.122 -0.534 RESID 5 (F): HA 3.979 3.979 4.045 -0.065 RESID 5 (F): CA 58.679 58.679 61.734 -3.055 RESID 5 (F): CB 36.226 36.226 38.593 -2.367 RESID 6 (Q): N 117.868 117.868 117.064 0.804 RESID 6 (Q): HA 3.478 3.478 3.788 -0.310 RESID 6 (Q): C 174.670 174.670 178.034 -3.364 RESID 6 (Q): CA 55.301 55.301 58.898 -3.597 RESID 6 (Q): CB 25.257 25.257 27.705 -2.448 RESID 7 (T): N 114.124 114.124 117.176 -3.052 RESID 7 (T): HA 3.862 3.862 3.968 -0.106 RESID 7 (T): C 173.949 173.949 177.180 -3.231 RESID 7 (T): CA 62.909 62.909 65.845 -2.936 RESID 7 (T): CB 65.814 65.814 68.642 -2.829 RESID 8 (L): N 121.809 121.809 122.848 -1.039 RESID 8 (L): HA 3.893 3.893 4.061 -0.168 RESID 8 (L): C 175.915 175.915 179.073 -3.158 RESID 8 (L): CA 54.612 54.612 58.221 -3.610 RESID 8 (L): CB 39.027 39.027 41.431 -2.404 RESID 9 (L): N 119.407 119.407 117.503 1.904 RESID 9 (L): HA 3.999 3.999 4.008 -0.009 RESID 9 (L): C 179.642 179.642 178.189 1.453 RESID 9 (L): CA 54.393 54.393 57.257 -2.864 RESID 9 (L): CB 38.343 38.343 41.481 -3.138 RESID 10 (D): N 122.019 122.019 116.819 5.200 RESID 10 (D): HA 4.229 4.229 4.629 -0.400 RESID 10 (D): C 174.743 174.743 176.406 -1.663 RESID 10 (D): CA 53.829 53.829 54.124 -0.295 RESID 10 (D): CB 36.965 36.965 41.647 -4.682 RESID 11 (A): N 121.088 121.088 121.189 -0.101 RESID 11 (A): HA 4.208 4.208 4.511 -0.303 RESID 11 (A): C 174.553 174.553 177.539 -2.986 RESID 11 (A): CA 49.682 49.682 52.399 -2.717 RESID 11 (A): CB 15.391 15.391 19.293 -3.902 RESID 12 (G): N 104.096 104.096 105.780 -1.684 RESID 12 (G): C 172.183 172.183 173.977 -1.794 RESID 12 (G): CA 42.150 42.150 44.932 -2.782 RESID 13 (L): N 120.523 120.523 120.481 0.042 RESID 13 (L): HA 4.365 4.365 4.876 -0.511 RESID 13 (L): CA 50.153 50.153 51.594 -1.442 RESID 13 (L): CB 38.486 38.486 42.865 -4.380 RESID 14 (P): HA 4.351 4.351 4.690 -0.339 RESID 14 (P): C 174.611 174.611 177.403 -2.792 RESID 14 (P): CA 59.728 59.728 62.168 -2.440 RESID 14 (P): CB 29.803 29.803 33.108 -3.305 RESID 15 (Q): N 124.429 124.429 121.727 2.702 RESID 15 (Q): HA 3.689 3.689 4.046 -0.357 RESID 15 (Q): C 174.848 174.848 177.831 -2.983 RESID 15 (Q): CA 57.850 57.850 60.225 -2.375 RESID 15 (Q): CB 25.333 25.333 28.703 -3.369 RESID 16 (K): N 115.638 115.638 119.829 -4.191 RESID 16 (K): HA 4.022 4.022 4.090 -0.069 RESID 16 (K): C 176.800 176.800 179.040 -2.240 RESID 16 (K): CA 56.624 56.624 59.538 -2.914 RESID 16 (K): CB 29.837 29.837 31.985 -2.148 RESID 17 (V): N 118.513 118.513 118.700 -0.187 RESID 17 (V): HA 3.390 3.390 3.626 -0.236 RESID 17 (V): C 173.946 173.946 177.507 -3.561 RESID 17 (V): CA 62.811 62.811 65.947 -3.136 RESID 17 (V): CB 29.088 29.088 31.613 -2.526 RESID 18 (A): N 121.811 121.811 123.035 -1.224 RESID 18 (A): HA 3.733 3.733 3.980 -0.247 RESID 18 (A): C 176.571 176.571 179.686 -3.115 RESID 18 (A): CA 52.519 52.519 55.687 -3.168 RESID 18 (A): CB 15.616 15.616 18.291 -2.675 RESID 19 (E): N 116.183 116.183 117.804 -1.621 RESID 19 (E): HA 3.913 3.913 3.539 0.374 RESID 19 (E): C 176.184 176.184 179.347 -3.163 RESID 19 (E): CA 56.832 56.832 59.398 -2.566 RESID 19 (E): CB 27.114 27.114 29.381 -2.267 RESID 20 (K): N 120.202 120.202 118.344 1.858 RESID 20 (K): HA 4.063 4.063 4.122 -0.059 RESID 20 (K): C 175.707 175.707 178.606 -2.899 RESID 20 (K): CA 54.340 54.340 58.202 -3.862 RESID 20 (K): CB 27.152 27.152 32.243 -5.091 RESID 21 (L): N 120.188 120.188 120.444 -0.256 RESID 21 (L): HA 3.904 3.904 4.001 -0.097 RESID 21 (L): C 175.138 175.138 178.067 -2.929 RESID 21 (L): CA 54.762 54.762 57.000 -2.238 RESID 21 (L): CB 38.389 38.389 42.094 -3.705 RESID 22 (D): N 118.729 118.729 120.319 -1.590 RESID 22 (D): HA 4.425 4.425 4.677 -0.252 RESID 22 (D): C 175.147 175.147 178.515 -3.368 RESID 22 (D): CA 55.276 55.276 57.487 -2.211 RESID 22 (D): CB 39.303 39.303 40.657 -1.354 RESID 23 (E): N 117.201 117.201 119.113 -1.912 RESID 23 (E): HA 3.889 3.889 4.105 -0.216 RESID 23 (E): C 177.140 177.140 179.132 -1.992 RESID 23 (E): CA 56.749 56.749 58.496 -1.747 RESID 23 (E): CB 27.041 27.041 29.424 -2.383 RESID 24 (I): N 121.465 121.465 119.531 1.934 RESID 24 (I): HA 3.607 3.607 3.717 -0.110 RESID 24 (I): C 174.918 174.918 176.603 -1.685 RESID 24 (I): CA 63.184 63.184 63.927 -0.743 RESID 24 (I): CB 34.967 34.967 37.795 -2.828 RESID 25 (Y): N 120.955 120.955 116.201 4.754 RESID 25 (Y): HA 4.812 4.812 5.143 -0.331 RESID 25 (Y): C 179.018 179.018 175.898 3.120 RESID 25 (Y): CA 56.172 56.172 55.686 0.486 RESID 25 (Y): CB 34.419 34.419 36.452 -2.033 RESID 26 (V): N 123.429 123.429 118.680 4.749 RESID 26 (V): HA 3.591 3.591 4.113 -0.522 RESID 26 (V): C 175.383 175.383 176.641 -1.258 RESID 26 (V): CA 63.501 63.501 62.742 0.758 RESID 26 (V): CB 28.993 28.993 32.944 -3.951 RESID 27 (A): N 120.082 120.082 121.656 -1.574 RESID 27 (A): HA 4.205 4.205 4.306 -0.101 RESID 27 (A): C 175.640 175.640 178.147 -2.507 RESID 27 (A): CA 50.270 50.270 52.776 -2.506 RESID 27 (A): CB 15.992 15.992 19.031 -3.039 RESID 28 (G): N 105.543 105.543 106.210 -0.667 RESID 28 (G): C 172.315 172.315 175.359 -3.044 RESID 28 (G): CA 42.539 42.539 45.328 -2.789 RESID 29 (L): N 119.155 119.155 120.537 -1.382 RESID 29 (L): HA 4.005 4.005 4.046 -0.041 RESID 29 (L): C 173.807 173.807 176.604 -2.797 RESID 29 (L): CA 54.080 54.080 56.502 -2.422 RESID 29 (L): CB 39.786 39.786 42.297 -2.511 RESID 30 (V): N 109.334 109.334 108.087 1.247 RESID 30 (V): HA 4.216 4.216 4.647 -0.431 RESID 30 (V): C 170.244 170.244 174.607 -4.363 RESID 30 (V): CA 56.444 56.444 59.916 -3.472 RESID 30 (V): CB 32.365 32.365 34.699 -2.334 RESID 31 (A): N 126.238 126.238 121.168 5.070 RESID 31 (A): HA 4.559 4.559 4.901 -0.342 RESID 31 (A): C 176.016 176.016 177.409 -1.393 RESID 31 (A): CA 47.470 47.470 50.223 -2.753 RESID 31 (A): CB 18.040 18.040 21.536 -3.496 RESID 32 (H): N 120.680 120.680 117.349 3.331 RESID 32 (H): HA 3.990 3.990 2.926 1.064 RESID 32 (H): C 174.379 174.379 174.723 -0.344 RESID 32 (H): CA 56.668 56.668 56.922 -0.254 RESID 32 (H): CB 26.452 26.452 29.112 -2.660 RESID 33 (S): N 109.997 109.997 112.133 -2.136 RESID 33 (S): HA 4.125 4.125 4.311 -0.186 RESID 33 (S): C 172.444 172.444 174.251 -1.807 RESID 33 (S): CA 56.158 56.158 57.080 -0.922 RESID 33 (S): CB 60.045 60.045 63.335 -3.290 RESID 34 (D): N 119.785 119.785 124.288 -4.503 RESID 34 (D): HA 4.520 4.520 4.575 -0.055 RESID 34 (D): CA 53.516 53.516 54.531 -1.014 RESID 34 (D): CB 39.490 39.490 39.865 -0.375 RESID 35 (L): N 118.248 118.248 117.054 1.194 RESID 35 (L): HA 4.453 4.453 4.597 -0.144 RESID 35 (L): CA 50.364 50.364 53.399 -3.035 RESID 35 (L): CB 38.642 38.642 44.800 -6.158 RESID 36 (D): N 122.922 122.922 118.541 4.381 RESID 36 (D): HA 4.425 4.425 4.864 -0.439 RESID 36 (D): C 173.050 173.050 176.127 -3.077 RESID 36 (D): CA 49.746 49.746 53.397 -3.651 RESID 36 (D): CB 39.169 39.169 44.204 -5.035 RESID 37 (E): N 119.277 119.277 121.488 -2.211 RESID 37 (E): HA 3.826 3.826 4.036 -0.210 RESID 37 (E): C 175.878 175.878 178.099 -2.221 RESID 37 (E): CA 56.924 56.924 60.290 -3.366 RESID 37 (E): CB 26.411 26.411 29.844 -3.433 RESID 38 (R): N 117.965 117.965 116.809 1.156 RESID 38 (R): HA 3.932 3.932 4.052 -0.120 RESID 38 (R): C 176.285 176.285 178.445 -2.160 RESID 38 (R): CA 55.806 55.806 58.753 -2.947 RESID 38 (R): CB 30.966 30.966 29.537 1.429 RESID 39 (A): N 123.247 123.247 123.088 0.159 RESID 39 (A): HA 3.878 3.878 4.330 -0.452 RESID 39 (A): C 175.872 175.872 179.527 -3.655 RESID 39 (A): CA 52.242 52.242 54.294 -2.053 RESID 39 (A): CB 15.191 15.191 19.102 -3.911 RESID 40 (I): N 116.462 116.462 119.525 -3.063 RESID 40 (I): HA 3.444 3.444 3.667 -0.223 RESID 40 (I): C 175.056 175.056 178.234 -3.178 RESID 40 (I): CA 60.848 60.848 63.254 -2.406 RESID 40 (I): CB 33.621 33.621 36.434 -2.813 RESID 41 (E): N 117.817 117.817 120.335 -2.518 RESID 41 (E): HA 3.785 3.785 3.961 -0.176 RESID 41 (E): C 176.503 176.503 178.781 -2.278 RESID 41 (E): CA 56.411 56.411 59.864 -3.453 RESID 41 (E): CB 26.360 26.360 29.644 -3.284 RESID 42 (A): N 120.852 120.852 121.589 -0.737 RESID 42 (A): HA 4.068 4.068 4.189 -0.121 RESID 42 (A): CA 51.977 51.977 54.415 -2.438 RESID 42 (A): CB 15.329 15.329 18.636 -3.307 RESID 43 (L): N 120.443 120.443 118.744 1.699 RESID 43 (L): HA 4.139 4.139 4.137 0.002 RESID 43 (L): C 176.351 176.351 179.387 -3.036 RESID 43 (L): CA 54.853 54.853 57.589 -2.736 RESID 43 (L): CB 39.586 39.586 42.244 -2.658 RESID 44 (K): N 116.644 116.644 118.981 -2.337 RESID 44 (K): HA 4.025 4.025 4.085 -0.060 RESID 44 (K): C 174.406 174.406 179.113 -4.707 RESID 44 (K): CA 55.431 55.431 59.083 -3.652 RESID 44 (K): CB 29.673 29.673 32.527 -2.854 RESID 45 (E): N 115.882 115.882 119.263 -3.381 RESID 45 (E): HA 4.014 4.014 4.148 -0.134 RESID 45 (E): C 174.383 174.383 175.668 -1.285 RESID 45 (E): CA 54.281 54.281 56.513 -2.232 RESID 45 (E): CB 26.997 26.997 28.512 -1.515 RESID 46 (F): N 118.293 118.293 119.301 -1.008 RESID 46 (F): HA 4.348 4.348 4.620 -0.272 RESID 46 (F): C 173.933 173.933 174.445 -0.512 RESID 46 (F): CA 55.339 55.339 56.203 -0.863 RESID 46 (F): CB 38.417 38.417 42.451 -4.034 RESID 47 (N): N 117.552 117.552 121.005 -3.453 RESID 47 (N): HA 4.607 4.607 4.712 -0.105 RESID 47 (N): C 172.500 172.500 176.206 -3.706 RESID 47 (N): CA 49.660 49.660 52.969 -3.309 RESID 47 (N): CB 35.186 35.186 39.205 -4.019 RESID 48 (E): N 121.194 121.194 120.709 0.485 RESID 48 (E): HA 3.678 3.678 3.909 -0.231 RESID 48 (E): C 174.313 174.313 178.278 -3.965 RESID 48 (E): CA 58.386 58.386 60.549 -2.163 RESID 48 (E): CB 27.594 27.594 29.650 -2.056 RESID 49 (D): N 115.316 115.316 117.729 -2.413 RESID 49 (D): HA 4.223 4.223 4.540 -0.317 RESID 49 (D): C 176.778 176.778 178.237 -1.459 RESID 49 (D): CA 54.688 54.688 56.420 -1.732 RESID 49 (D): CB 37.441 37.441 40.077 -2.636 RESID 50 (G): N 109.745 109.745 108.486 1.259 RESID 50 (G): C 171.469 171.469 175.519 -4.050 RESID 50 (G): CA 44.341 44.341 46.438 -2.097 RESID 51 (A): N 123.698 123.698 124.628 -0.930 RESID 51 (A): HA 3.367 3.367 3.594 -0.227 RESID 51 (A): C 177.022 177.022 179.581 -2.559 RESID 51 (A): CA 52.163 52.163 54.741 -2.578 RESID 51 (A): CB 16.810 16.810 18.203 -1.393 RESID 52 (L): N 115.728 115.728 118.350 -2.622 RESID 52 (L): HA 3.788 3.788 3.932 -0.144 RESID 52 (L): C 176.760 176.760 178.810 -2.050 RESID 52 (L): CA 55.261 55.261 57.639 -2.378 RESID 52 (L): CB 38.006 38.006 40.484 -2.478 RESID 53 (A): N 123.490 123.490 121.695 1.795 RESID 53 (A): HA 4.020 4.020 3.912 0.108 RESID 53 (A): CA 52.438 52.438 55.012 -2.574 RESID 53 (A): CB 15.446 15.446 17.942 -2.496 RESID 54 (V): N 119.648 119.648 117.921 1.727 RESID 54 (V): HA 3.078 3.078 3.361 -0.283 RESID 54 (V): CA 62.949 62.949 66.525 -3.576 RESID 54 (V): CB 28.357 28.357 30.899 -2.542 RESID 55 (L): N 118.185 118.185 119.249 -1.064 RESID 55 (L): HA 3.841 3.841 3.943 -0.102 RESID 55 (L): C 175.988 175.988 178.996 -3.008 RESID 55 (L): CA 54.655 54.655 57.867 -3.212 RESID 55 (L): CB 38.850 38.850 40.974 -2.124 RESID 56 (Q): N 120.271 120.271 119.443 0.828 RESID 56 (Q): HA 3.755 3.755 3.853 -0.098 RESID 56 (Q): C 174.357 174.357 178.344 -3.987 RESID 56 (Q): CA 55.719 55.719 59.617 -3.898 RESID 56 (Q): CB 25.217 25.217 28.486 -3.269 RESID 57 (Q): N 117.610 117.610 118.445 -0.835 RESID 57 (Q): HA 3.995 3.995 4.140 -0.145 RESID 57 (Q): C 177.125 177.125 178.156 -1.031 RESID 57 (Q): CA 56.060 56.060 58.673 -2.613 RESID 57 (Q): CB 25.148 25.148 28.794 -3.646 RESID 58 (F): N 120.365 120.365 118.966 1.399 RESID 58 (F): HA 4.200 4.200 4.473 -0.273 RESID 58 (F): C 172.960 172.960 177.158 -4.198 RESID 58 (F): CA 58.622 58.622 60.168 -1.546 RESID 58 (F): CB 37.309 37.309 39.444 -2.135 RESID 59 (K): N 117.757 117.757 117.991 -0.234 RESID 59 (K): HA 3.627 3.627 3.920 -0.293 RESID 59 (K): C 174.015 174.015 177.999 -3.984 RESID 59 (K): CA 56.227 56.227 58.509 -2.282 RESID 59 (K): CB 29.478 29.478 32.507 -3.029 RESID 60 (D): N 116.580 116.580 119.725 -3.145 RESID 60 (D): HA 4.630 4.630 4.643 -0.013 RESID 60 (D): C 174.154 174.154 175.045 -0.891 RESID 60 (D): CA 51.754 51.754 53.939 -2.185 RESID 60 (D): CB 38.013 38.013 39.913 -1.900 RESID 61 (S): N 117.142 117.142 114.844 2.298 RESID 61 (S): HA 4.383 4.383 4.564 -0.181 RESID 61 (S): C 169.538 169.538 173.245 -3.707 RESID 61 (S): CA 56.682 56.682 57.166 -0.485 RESID 61 (S): CB 61.698 61.698 65.888 -4.190 RESID 62 (D): N 120.580 120.580 123.088 -2.508 RESID 62 (D): HA 4.550 4.550 4.745 -0.195 RESID 62 (D): CA 50.266 50.266 53.529 -3.263 RESID 62 (D): CB 36.179 36.179 40.007 -3.828 RESID 63 (L): N 126.269 126.269 124.680 1.589 RESID 63 (L): HA 3.811 3.811 4.048 -0.237 RESID 63 (L): CA 51.921 51.921 54.454 -2.533 RESID 63 (L): CB 39.003 39.003 39.694 -0.691 RESID 64 (S): N 116.388 116.388 115.284 1.104 RESID 64 (S): HA 3.862 3.862 4.403 -0.541 RESID 64 (S): C 172.812 172.812 174.912 -2.100 RESID 64 (S): CA 58.914 58.914 59.017 -0.103 RESID 64 (S): CB 59.851 59.851 63.525 -3.674 RESID 65 (H): N 117.601 117.601 118.654 -1.053 RESID 65 (H): HA 4.713 4.713 4.722 -0.009 RESID 65 (H): C 171.008 171.008 174.251 -3.243 RESID 65 (H): CA 52.236 52.236 55.382 -3.146 RESID 65 (H): CB 25.765 25.765 31.216 -5.451 RESID 66 (V): N 121.466 121.466 124.878 -3.412 RESID 66 (V): HA 3.857 3.857 4.205 -0.348 RESID 66 (V): C 172.336 172.336 176.726 -4.390 RESID 66 (V): CA 59.147 59.147 61.898 -2.751 RESID 66 (V): CB 29.577 29.577 32.141 -2.564 RESID 67 (Q): N 127.282 127.282 128.175 -0.893 RESID 67 (Q): HA 4.149 4.149 4.110 0.039 RESID 67 (Q): CA 55.100 55.100 58.213 -3.113 RESID 67 (Q): CB 26.315 26.315 28.626 -2.311 RESID 68 (N): N 117.044 117.044 117.274 -0.230 RESID 68 (N): HA 4.935 4.935 4.960 -0.025 RESID 68 (N): CA 48.730 48.730 51.585 -2.855 RESID 68 (N): CB 35.131 35.131 38.261 -3.130 RESID 69 (K): N 125.145 125.145 123.233 1.912 RESID 69 (K): HA 3.933 3.933 4.016 -0.083 RESID 69 (K): CA 57.605 57.605 59.807 -2.202 RESID 69 (K): CB 30.295 30.295 31.915 -1.620 RESID 70 (S): N 116.020 116.020 115.385 0.635 RESID 70 (S): HA 4.220 4.220 4.080 0.140 RESID 70 (S): CA 59.898 59.898 61.825 -1.927 RESID 70 (S): CB 59.848 59.848 62.356 -2.508 RESID 71 (A): N 123.444 123.444 123.990 -0.546 RESID 71 (A): HA 3.974 3.974 4.108 -0.134 RESID 71 (A): CA 51.870 51.870 54.210 -2.340 RESID 71 (A): CB 15.067 15.067 18.267 -3.200 RESID 72 (F): N 120.178 120.178 120.045 0.133 RESID 72 (F): HA 4.142 4.142 4.235 -0.093 RESID 72 (F): C 175.653 175.653 177.069 -1.416 RESID 72 (F): CA 58.917 58.917 61.885 -2.968 RESID 72 (F): CB 37.354 37.354 39.581 -2.227 RESID 73 (L): N 121.921 121.921 121.522 0.399 RESID 73 (L): HA 3.753 3.753 3.957 -0.204 RESID 73 (L): C 175.921 175.921 178.475 -2.554 RESID 73 (L): CA 55.684 55.684 58.836 -3.152 RESID 73 (L): CB 37.424 37.424 41.428 -4.004 RESID 74 (C): N 116.964 116.964 116.230 0.734 RESID 74 (C): HA 4.112 4.112 4.298 -0.186 RESID 74 (C): C 174.901 174.901 177.631 -2.730 RESID 74 (C): CA 61.104 61.104 62.972 -1.868 RESID 74 (C): CB 23.632 23.632 26.025 -2.393 RESID 75 (G): N 110.524 110.524 109.046 1.478 RESID 75 (G): C 173.633 173.633 176.118 -2.485 RESID 75 (G): CA 44.385 44.385 47.076 -2.691 RESID 76 (V): N 124.398 124.398 123.215 1.183 RESID 76 (V): HA 3.511 3.511 3.624 -0.113 RESID 76 (V): CA 63.391 63.391 66.254 -2.863 RESID 76 (V): CB 28.499 28.499 31.372 -2.873 RESID 77 (M): N 118.057 118.057 117.683 0.374 RESID 77 (M): HA 3.755 3.755 4.151 -0.396 RESID 77 (M): CA 57.770 57.770 59.975 -2.205 RESID 77 (M): CB 31.029 31.029 32.277 -1.248 RESID 78 (K): N 118.765 118.765 119.565 -0.800 RESID 78 (K): HA 3.967 3.967 4.179 -0.212 RESID 78 (K): CA 57.157 57.157 58.996 -1.839 RESID 78 (K): CB 29.592 29.592 32.296 -2.704 RESID 79 (T): N 114.076 114.076 113.362 0.714 RESID 79 (T): HA 3.893 3.893 4.123 -0.230 RESID 79 (T): CA 62.715 62.715 65.542 -2.827 RESID 79 (T): CB 65.978 65.978 69.017 -3.039 RESID 80 (Y): N 123.194 123.194 121.353 1.841 RESID 80 (Y): HA 4.018 4.018 4.312 -0.294 RESID 80 (Y): CA 58.832 58.832 61.502 -2.671 RESID 80 (Y): CB 36.159 36.159 38.469 -2.310 RESID 81 (R): N 118.541 118.541 119.747 -1.206 RESID 81 (R): HA 4.056 4.056 4.346 -0.290 RESID 81 (R): CA 55.189 55.189 57.844 -2.655 RESID 81 (R): CB 27.670 27.670 29.326 -1.656 RESID 82 (Q): N 117.664 117.664 116.635 1.029 RESID 82 (Q): HA 4.111 4.111 4.497 -0.386 RESID 82 (Q): CA 53.880 53.880 55.868 -1.988 RESID 82 (Q): CB 25.988 25.988 30.035 -4.047 RESID 83 (R): N 119.552 119.552 119.987 -0.435 RESID 83 (R): HA 4.115 4.115 4.571 -0.456 RESID 83 (R): CA 53.889 53.889 56.064 -2.175 RESID 83 (R): CB 27.811 27.811 31.119 -3.308 RESID 84 (E): N 121.362 121.362 121.682 -0.320 RESID 84 (E): HA 4.133 4.133 4.412 -0.279 RESID 84 (E): CA 53.838 53.838 56.928 -3.090 RESID 84 (E): CB 27.445 27.445 30.364 -2.919 N HA C CA CB H RESID 3 (E): 0.081 0.009 -3.470 -3.134 -3.122 ----- RESID 4 (N): -0.284 0.086 -3.865 -3.258 -1.408 ----- RESID 5 (F): -0.534 -0.065 ----- -3.055 -2.367 ----- RESID 6 (Q): 0.804 -0.310 -3.364 -3.597 -2.448 ----- RESID 7 (T): -3.052 -0.106 -3.231 -2.936 -2.829 ----- RESID 8 (L): -1.039 -0.168 -3.158 -3.610 -2.404 ----- RESID 9 (L): 1.904 -0.009 1.453 -2.864 -3.138 ----- RESID 10 (D): 5.200 -0.400 -1.663 -0.295 -4.682 ----- RESID 11 (A): -0.101 -0.303 -2.986 -2.717 -3.902 ----- RESID 12 (G): -1.684 ----- -1.794 -2.782 ----- ----- RESID 13 (L): 0.042 -0.511 ----- -1.442 -4.380 ----- RESID 14 (P): ----- -0.339 -2.792 -2.440 -3.305 ----- RESID 15 (Q): 2.702 -0.357 -2.983 -2.375 -3.369 ----- RESID 16 (K): -4.191 -0.069 -2.240 -2.914 -2.148 ----- RESID 17 (V): -0.187 -0.236 -3.561 -3.136 -2.526 ----- RESID 18 (A): -1.224 -0.247 -3.115 -3.168 -2.675 ----- RESID 19 (E): -1.621 0.374 -3.163 -2.566 -2.267 ----- RESID 20 (K): 1.858 -0.059 -2.899 -3.862 -5.091 ----- RESID 21 (L): -0.256 -0.097 -2.929 -2.238 -3.705 ----- RESID 22 (D): -1.590 -0.252 -3.368 -2.211 -1.354 ----- RESID 23 (E): -1.912 -0.216 -1.992 -1.747 -2.383 ----- RESID 24 (I): 1.934 -0.110 -1.685 -0.743 -2.828 ----- RESID 25 (Y): 4.754 -0.331 3.120 0.486 -2.033 ----- RESID 26 (V): 4.749 -0.522 -1.258 0.758 -3.951 ----- RESID 27 (A): -1.574 -0.101 -2.507 -2.506 -3.039 ----- RESID 28 (G): -0.667 ----- -3.044 -2.789 ----- ----- RESID 29 (L): -1.382 -0.041 -2.797 -2.422 -2.511 ----- RESID 30 (V): 1.247 -0.431 -4.363 -3.472 -2.334 ----- RESID 31 (A): 5.070 -0.342 -1.393 -2.753 -3.496 ----- RESID 32 (H): 3.331 1.064 -0.344 -0.254 -2.660 ----- RESID 33 (S): -2.136 -0.186 -1.807 -0.922 -3.290 ----- RESID 34 (D): -4.503 -0.055 ----- -1.014 -0.375 ----- RESID 35 (L): 1.194 -0.144 ----- -3.035 -6.158 ----- RESID 36 (D): 4.381 -0.439 -3.077 -3.651 -5.035 ----- RESID 37 (E): -2.211 -0.210 -2.221 -3.366 -3.433 ----- RESID 38 (R): 1.156 -0.120 -2.160 -2.947 1.429 ----- RESID 39 (A): 0.159 -0.452 -3.655 -2.053 -3.911 ----- RESID 40 (I): -3.063 -0.223 -3.178 -2.406 -2.813 ----- RESID 41 (E): -2.518 -0.176 -2.278 -3.453 -3.284 ----- RESID 42 (A): -0.737 -0.121 ----- -2.438 -3.307 ----- RESID 43 (L): 1.699 0.002 -3.036 -2.736 -2.658 ----- RESID 44 (K): -2.337 -0.060 -4.707 -3.652 -2.854 ----- RESID 45 (E): -3.381 -0.134 -1.285 -2.232 -1.515 ----- RESID 46 (F): -1.008 -0.272 -0.512 -0.863 -4.034 ----- RESID 47 (N): -3.453 -0.105 -3.706 -3.309 -4.019 ----- RESID 48 (E): 0.485 -0.231 -3.965 -2.163 -2.056 ----- RESID 49 (D): -2.413 -0.317 -1.459 -1.732 -2.636 ----- RESID 50 (G): 1.259 ----- -4.050 -2.097 ----- ----- RESID 51 (A): -0.930 -0.227 -2.559 -2.578 -1.393 ----- RESID 52 (L): -2.622 -0.144 -2.050 -2.378 -2.478 ----- RESID 53 (A): 1.795 0.108 ----- -2.574 -2.496 ----- RESID 54 (V): 1.727 -0.283 ----- -3.576 -2.542 ----- RESID 55 (L): -1.064 -0.102 -3.008 -3.212 -2.124 ----- RESID 56 (Q): 0.828 -0.098 -3.987 -3.898 -3.269 ----- RESID 57 (Q): -0.835 -0.145 -1.031 -2.613 -3.646 ----- RESID 58 (F): 1.399 -0.273 -4.198 -1.546 -2.135 ----- RESID 59 (K): -0.234 -0.293 -3.984 -2.282 -3.029 ----- RESID 60 (D): -3.145 -0.013 -0.891 -2.185 -1.900 ----- RESID 61 (S): 2.298 -0.181 -3.707 -0.485 -4.190 ----- RESID 62 (D): -2.508 -0.195 ----- -3.263 -3.828 ----- RESID 63 (L): 1.589 -0.237 ----- -2.533 -0.691 ----- RESID 64 (S): 1.104 -0.541 -2.100 -0.103 -3.674 ----- RESID 65 (H): -1.053 -0.009 -3.243 -3.146 -5.451 ----- RESID 66 (V): -3.412 -0.348 -4.390 -2.751 -2.564 ----- RESID 67 (Q): -0.893 0.039 ----- -3.113 -2.311 ----- RESID 68 (N): -0.230 -0.025 ----- -2.855 -3.130 ----- RESID 69 (K): 1.912 -0.083 ----- -2.202 -1.620 ----- RESID 70 (S): 0.635 0.140 ----- -1.927 -2.508 ----- RESID 71 (A): -0.546 -0.134 ----- -2.340 -3.200 ----- RESID 72 (F): 0.133 -0.093 -1.416 -2.968 -2.227 ----- RESID 73 (L): 0.399 -0.204 -2.554 -3.152 -4.004 ----- RESID 74 (C): 0.734 -0.186 -2.730 -1.868 -2.393 ----- RESID 75 (G): 1.478 ----- -2.485 -2.691 ----- ----- RESID 76 (V): 1.183 -0.113 ----- -2.863 -2.873 ----- RESID 77 (M): 0.374 -0.396 ----- -2.205 -1.248 ----- RESID 78 (K): -0.800 -0.212 ----- -1.839 -2.704 ----- RESID 79 (T): 0.714 -0.230 ----- -2.827 -3.039 ----- RESID 80 (Y): 1.841 -0.294 ----- -2.671 -2.310 ----- RESID 81 (R): -1.206 -0.290 ----- -2.655 -1.656 ----- RESID 82 (Q): 1.029 -0.386 ----- -1.988 -4.047 ----- RESID 83 (R): -0.435 -0.456 ----- -2.175 -3.308 ----- RESID 84 (E): -0.320 -0.279 ----- -3.090 -2.919 ----- DATA CS_STAT_INFO N RMS: 2.122 ppm Count: 82 Average Difference: 0.008 +/- 2.135 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 80 Average Difference: 0.176 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 2.883 ppm Count: 60 Average Difference: 2.550 +/- 1.358 ppm DATA CS_STAT_INFO CA RMS: 2.589 ppm Count: 83 Average Difference: 2.394 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 3.071 ppm Count: 79 Average Difference: 2.858 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.046 119.046 115.674 3.372 RESID 2 (S): HA 4.509 4.509 4.530 -0.021 RESID 2 (S): C 172.827 172.827 176.364 -3.537 RESID 2 (S): CA 55.872 55.872 57.792 -1.920 RESID 2 (S): CB 61.645 61.645 64.133 -2.488 RESID 3 (E): N 121.401 121.401 121.486 -0.085 RESID 3 (E): HA 4.172 4.172 3.922 0.250 RESID 3 (E): C 174.375 174.375 178.217 -3.842 RESID 3 (E): CA 55.645 55.645 59.397 -3.752 RESID 3 (E): CB 26.263 26.263 29.235 -2.972 RESID 4 (N): N 117.467 117.467 118.424 -0.957 RESID 4 (N): HA 4.539 4.539 4.342 0.197 RESID 4 (N): C 172.792 172.792 176.964 -4.172 RESID 4 (N): CA 51.568 51.568 55.325 -3.757 RESID 4 (N): CB 36.628 36.628 37.925 -1.297 RESID 5 (F): N 121.588 121.588 122.235 -0.647 RESID 5 (F): HA 3.979 3.979 4.142 -0.163 RESID 5 (F): CA 58.679 58.679 61.495 -2.816 RESID 5 (F): CB 36.226 36.226 38.700 -2.474 RESID 6 (Q): N 117.868 117.868 116.745 1.123 RESID 6 (Q): HA 3.478 3.478 3.896 -0.418 RESID 6 (Q): C 174.670 174.670 178.215 -3.545 RESID 6 (Q): CA 55.301 55.301 58.727 -3.426 RESID 6 (Q): CB 25.257 25.257 27.926 -2.669 RESID 7 (T): N 114.124 114.124 117.149 -3.025 RESID 7 (T): HA 3.862 3.862 3.928 -0.066 RESID 7 (T): C 173.949 173.949 176.713 -2.764 RESID 7 (T): CA 62.909 62.909 66.186 -3.277 RESID 7 (T): CB 65.814 65.814 68.278 -2.464 RESID 8 (L): N 121.809 121.809 121.882 -0.073 RESID 8 (L): HA 3.893 3.893 4.087 -0.194 RESID 8 (L): C 175.915 175.915 178.887 -2.972 RESID 8 (L): CA 54.612 54.612 57.292 -2.680 RESID 8 (L): CB 39.027 39.027 40.529 -1.502 RESID 9 (L): N 119.407 119.407 115.955 3.452 RESID 9 (L): HA 3.999 3.999 4.015 -0.016 RESID 9 (L): C 179.642 179.642 178.213 1.429 RESID 9 (L): CA 54.393 54.393 56.593 -2.200 RESID 9 (L): CB 38.343 38.343 40.468 -2.124 RESID 10 (D): N 122.019 122.019 118.724 3.295 RESID 10 (D): HA 4.229 4.229 4.507 -0.278 RESID 10 (D): C 174.743 174.743 177.706 -2.963 RESID 10 (D): CA 53.829 53.829 55.720 -1.891 RESID 10 (D): CB 36.965 36.965 41.784 -4.819 RESID 11 (A): N 121.088 121.088 119.849 1.239 RESID 11 (A): HA 4.208 4.208 4.150 0.058 RESID 11 (A): C 174.553 174.553 177.640 -3.087 RESID 11 (A): CA 49.682 49.682 53.560 -3.878 RESID 11 (A): CB 15.391 15.391 19.321 -3.930 RESID 12 (G): N 104.096 104.096 103.504 0.592 RESID 12 (G): C 172.183 172.183 173.736 -1.553 RESID 12 (G): CA 42.150 42.150 44.458 -2.308 RESID 13 (L): N 120.523 120.523 121.182 -0.659 RESID 13 (L): HA 4.365 4.365 4.855 -0.490 RESID 13 (L): CA 50.153 50.153 51.606 -1.453 RESID 13 (L): CB 38.486 38.486 43.084 -4.598 RESID 14 (P): HA 4.351 4.351 4.556 -0.205 RESID 14 (P): C 174.611 174.611 177.143 -2.532 RESID 14 (P): CA 59.728 59.728 62.644 -2.916 RESID 14 (P): CB 29.803 29.803 32.792 -2.989 RESID 15 (Q): N 124.429 124.429 123.521 0.908 RESID 15 (Q): HA 3.689 3.689 3.875 -0.186 RESID 15 (Q): C 174.848 174.848 177.778 -2.930 RESID 15 (Q): CA 57.850 57.850 60.454 -2.604 RESID 15 (Q): CB 25.333 25.333 28.644 -3.311 RESID 16 (K): N 115.638 115.638 119.408 -3.770 RESID 16 (K): HA 4.022 4.022 4.220 -0.198 RESID 16 (K): C 176.800 176.800 178.821 -2.021 RESID 16 (K): CA 56.624 56.624 59.831 -3.207 RESID 16 (K): CB 29.837 29.837 31.100 -1.263 RESID 17 (V): N 118.513 118.513 117.993 0.520 RESID 17 (V): HA 3.390 3.390 3.686 -0.296 RESID 17 (V): C 173.946 173.946 177.854 -3.908 RESID 17 (V): CA 62.811 62.811 66.042 -3.231 RESID 17 (V): CB 29.088 29.088 31.141 -2.053 RESID 18 (A): N 121.811 121.811 121.768 0.043 RESID 18 (A): HA 3.733 3.733 3.998 -0.265 RESID 18 (A): C 176.571 176.571 179.887 -3.316 RESID 18 (A): CA 52.519 52.519 55.423 -2.904 RESID 18 (A): CB 15.616 15.616 18.103 -2.487 RESID 19 (E): N 116.183 116.183 117.809 -1.626 RESID 19 (E): HA 3.913 3.913 4.098 -0.185 RESID 19 (E): C 176.184 176.184 179.233 -3.049 RESID 19 (E): CA 56.832 56.832 59.475 -2.643 RESID 19 (E): CB 27.114 27.114 29.616 -2.502 RESID 20 (K): N 120.202 120.202 116.695 3.507 RESID 20 (K): HA 4.063 4.063 4.305 -0.242 RESID 20 (K): C 175.707 175.707 177.792 -2.085 RESID 20 (K): CA 54.340 54.340 56.574 -2.234 RESID 20 (K): CB 27.152 27.152 32.538 -5.386 RESID 21 (L): N 120.188 120.188 119.236 0.952 RESID 21 (L): HA 3.904 3.904 4.272 -0.368 RESID 21 (L): C 175.138 175.138 178.296 -3.158 RESID 21 (L): CA 54.762 54.762 57.573 -2.811 RESID 21 (L): CB 38.389 38.389 42.877 -4.488 RESID 22 (D): N 118.729 118.729 120.784 -2.055 RESID 22 (D): HA 4.425 4.425 4.551 -0.126 RESID 22 (D): C 175.147 175.147 178.444 -3.297 RESID 22 (D): CA 55.276 55.276 57.893 -2.617 RESID 22 (D): CB 39.303 39.303 40.792 -1.489 RESID 23 (E): N 117.201 117.201 118.883 -1.682 RESID 23 (E): HA 3.889 3.889 4.158 -0.269 RESID 23 (E): C 177.140 177.140 178.708 -1.568 RESID 23 (E): CA 56.749 56.749 58.349 -1.600 RESID 23 (E): CB 27.041 27.041 29.426 -2.385 RESID 24 (I): N 121.465 121.465 119.477 1.988 RESID 24 (I): HA 3.607 3.607 3.848 -0.241 RESID 24 (I): C 174.918 174.918 176.203 -1.285 RESID 24 (I): CA 63.184 63.184 63.122 0.062 RESID 24 (I): CB 34.967 34.967 37.743 -2.776 RESID 25 (Y): N 120.955 120.955 117.122 3.833 RESID 25 (Y): HA 4.812 4.812 5.160 -0.348 RESID 25 (Y): C 179.018 179.018 176.589 2.429 RESID 25 (Y): CA 56.172 56.172 58.131 -1.959 RESID 25 (Y): CB 34.419 34.419 39.263 -4.844 RESID 26 (V): N 123.429 123.429 116.790 6.639 RESID 26 (V): HA 3.591 3.591 4.119 -0.528 RESID 26 (V): C 175.383 175.383 175.963 -0.580 RESID 26 (V): CA 63.501 63.501 62.470 1.031 RESID 26 (V): CB 28.993 28.993 31.929 -2.936 RESID 27 (A): N 120.082 120.082 122.652 -2.570 RESID 27 (A): HA 4.205 4.205 4.438 -0.233 RESID 27 (A): C 175.640 175.640 178.222 -2.582 RESID 27 (A): CA 50.270 50.270 51.914 -1.644 RESID 27 (A): CB 15.992 15.992 19.025 -3.033 RESID 28 (G): N 105.543 105.543 107.199 -1.656 RESID 28 (G): C 172.315 172.315 174.982 -2.667 RESID 28 (G): CA 42.539 42.539 45.637 -3.098 RESID 29 (L): N 119.155 119.155 120.267 -1.112 RESID 29 (L): HA 4.005 4.005 4.104 -0.099 RESID 29 (L): C 173.807 173.807 176.563 -2.756 RESID 29 (L): CA 54.080 54.080 56.282 -2.203 RESID 29 (L): CB 39.786 39.786 42.455 -2.669 RESID 30 (V): N 109.334 109.334 109.297 0.037 RESID 30 (V): HA 4.216 4.216 4.504 -0.288 RESID 30 (V): C 170.244 170.244 174.734 -4.490 RESID 30 (V): CA 56.444 56.444 59.485 -3.041 RESID 30 (V): CB 32.365 32.365 35.037 -2.672 RESID 31 (A): N 126.238 126.238 123.581 2.657 RESID 31 (A): HA 4.559 4.559 4.664 -0.105 RESID 31 (A): C 176.016 176.016 178.868 -2.852 RESID 31 (A): CA 47.470 47.470 51.820 -4.350 RESID 31 (A): CB 18.040 18.040 19.931 -1.891 RESID 32 (H): N 120.680 120.680 119.754 0.926 RESID 32 (H): HA 3.990 3.990 3.643 0.347 RESID 32 (H): C 174.379 174.379 176.997 -2.618 RESID 32 (H): CA 56.668 56.668 58.545 -1.877 RESID 32 (H): CB 26.452 26.452 29.191 -2.739 RESID 33 (S): N 109.997 109.997 112.318 -2.321 RESID 33 (S): HA 4.125 4.125 4.266 -0.141 RESID 33 (S): C 172.444 172.444 174.888 -2.444 RESID 33 (S): CA 56.158 56.158 57.156 -0.998 RESID 33 (S): CB 60.045 60.045 62.278 -2.233 RESID 34 (D): N 119.785 119.785 121.139 -1.354 RESID 34 (D): HA 4.520 4.520 4.542 -0.022 RESID 34 (D): CA 53.516 53.516 55.687 -2.171 RESID 34 (D): CB 39.490 39.490 41.477 -1.987 RESID 35 (L): N 118.248 118.248 120.662 -2.414 RESID 35 (L): HA 4.453 4.453 4.251 0.202 RESID 35 (L): CA 50.364 50.364 55.108 -4.744 RESID 35 (L): CB 38.642 38.642 41.850 -3.208 RESID 36 (D): N 122.922 122.922 119.674 3.248 RESID 36 (D): HA 4.425 4.425 4.778 -0.353 RESID 36 (D): C 173.050 173.050 177.252 -4.202 RESID 36 (D): CA 49.746 49.746 52.566 -2.820 RESID 36 (D): CB 39.169 39.169 42.731 -3.562 RESID 37 (E): N 119.277 119.277 121.417 -2.140 RESID 37 (E): HA 3.826 3.826 4.039 -0.213 RESID 37 (E): C 175.878 175.878 178.004 -2.126 RESID 37 (E): CA 56.924 56.924 59.818 -2.894 RESID 37 (E): CB 26.411 26.411 29.650 -3.239 RESID 38 (R): N 117.965 117.965 118.741 -0.776 RESID 38 (R): HA 3.932 3.932 3.973 -0.041 RESID 38 (R): C 176.285 176.285 178.411 -2.126 RESID 38 (R): CA 55.806 55.806 59.447 -3.641 RESID 38 (R): CB 30.966 30.966 29.542 1.424 RESID 39 (A): N 123.247 123.247 123.231 0.016 RESID 39 (A): HA 3.878 3.878 4.203 -0.325 RESID 39 (A): C 175.872 175.872 179.627 -3.755 RESID 39 (A): CA 52.242 52.242 54.832 -2.590 RESID 39 (A): CB 15.191 15.191 18.707 -3.516 RESID 40 (I): N 116.462 116.462 119.415 -2.953 RESID 40 (I): HA 3.444 3.444 3.693 -0.249 RESID 40 (I): C 175.056 175.056 178.297 -3.241 RESID 40 (I): CA 60.848 60.848 63.135 -2.287 RESID 40 (I): CB 33.621 33.621 36.273 -2.652 RESID 41 (E): N 117.817 117.817 120.869 -3.052 RESID 41 (E): HA 3.785 3.785 3.983 -0.198 RESID 41 (E): C 176.503 176.503 178.861 -2.358 RESID 41 (E): CA 56.411 56.411 59.414 -3.003 RESID 41 (E): CB 26.360 26.360 29.319 -2.959 RESID 42 (A): N 120.852 120.852 121.250 -0.398 RESID 42 (A): HA 4.068 4.068 4.299 -0.231 RESID 42 (A): CA 51.977 51.977 54.834 -2.857 RESID 42 (A): CB 15.329 15.329 18.571 -3.242 RESID 43 (L): N 120.443 120.443 120.056 0.387 RESID 43 (L): HA 4.139 4.139 3.965 0.174 RESID 43 (L): C 176.351 176.351 179.236 -2.885 RESID 43 (L): CA 54.853 54.853 58.000 -3.147 RESID 43 (L): CB 39.586 39.586 41.751 -2.165 RESID 44 (K): N 116.644 116.644 116.190 0.454 RESID 44 (K): HA 4.025 4.025 4.092 -0.067 RESID 44 (K): C 174.406 174.406 177.674 -3.268 RESID 44 (K): CA 55.431 55.431 58.476 -3.045 RESID 44 (K): CB 29.673 29.673 32.147 -2.474 RESID 45 (E): N 115.882 115.882 117.255 -1.373 RESID 45 (E): HA 4.014 4.014 4.250 -0.236 RESID 45 (E): C 174.383 174.383 176.898 -2.515 RESID 45 (E): CA 54.281 54.281 56.745 -2.464 RESID 45 (E): CB 26.997 26.997 29.927 -2.930 RESID 46 (F): N 118.293 118.293 119.470 -1.177 RESID 46 (F): HA 4.348 4.348 4.445 -0.097 RESID 46 (F): C 173.933 173.933 174.595 -0.662 RESID 46 (F): CA 55.339 55.339 58.087 -2.748 RESID 46 (F): CB 38.417 38.417 40.089 -1.672 RESID 47 (N): N 117.552 117.552 118.979 -1.427 RESID 47 (N): HA 4.607 4.607 4.869 -0.262 RESID 47 (N): C 172.500 172.500 175.748 -3.248 RESID 47 (N): CA 49.660 49.660 52.136 -2.476 RESID 47 (N): CB 35.186 35.186 39.714 -4.527 RESID 48 (E): N 121.194 121.194 120.036 1.158 RESID 48 (E): HA 3.678 3.678 3.968 -0.290 RESID 48 (E): C 174.313 174.313 178.304 -3.991 RESID 48 (E): CA 58.386 58.386 60.394 -2.008 RESID 48 (E): CB 27.594 27.594 29.666 -2.072 RESID 49 (D): N 115.316 115.316 117.539 -2.223 RESID 49 (D): HA 4.223 4.223 4.531 -0.308 RESID 49 (D): C 176.778 176.778 178.367 -1.589 RESID 49 (D): CA 54.688 54.688 56.429 -1.741 RESID 49 (D): CB 37.441 37.441 40.428 -2.987 RESID 50 (G): N 109.745 109.745 109.213 0.532 RESID 50 (G): C 171.469 171.469 175.391 -3.922 RESID 50 (G): CA 44.341 44.341 46.047 -1.706 RESID 51 (A): N 123.698 123.698 124.866 -1.168 RESID 51 (A): HA 3.367 3.367 3.583 -0.216 RESID 51 (A): C 177.022 177.022 179.482 -2.460 RESID 51 (A): CA 52.163 52.163 54.629 -2.466 RESID 51 (A): CB 16.810 16.810 18.297 -1.487 RESID 52 (L): N 115.728 115.728 118.766 -3.038 RESID 52 (L): HA 3.788 3.788 3.944 -0.156 RESID 52 (L): C 176.760 176.760 178.076 -1.316 RESID 52 (L): CA 55.261 55.261 57.841 -2.580 RESID 52 (L): CB 38.006 38.006 41.683 -3.677 RESID 53 (A): N 123.490 123.490 121.221 2.269 RESID 53 (A): HA 4.020 4.020 3.953 0.067 RESID 53 (A): CA 52.438 52.438 54.868 -2.430 RESID 53 (A): CB 15.446 15.446 18.123 -2.677 RESID 54 (V): N 119.648 119.648 117.604 2.044 RESID 54 (V): HA 3.078 3.078 2.998 0.080 RESID 54 (V): CA 62.949 62.949 65.552 -2.603 RESID 54 (V): CB 28.357 28.357 30.385 -2.028 RESID 55 (L): N 118.185 118.185 118.061 0.124 RESID 55 (L): HA 3.841 3.841 4.016 -0.175 RESID 55 (L): C 175.988 175.988 178.817 -2.829 RESID 55 (L): CA 54.655 54.655 57.541 -2.886 RESID 55 (L): CB 38.850 38.850 41.659 -2.809 RESID 56 (Q): N 120.271 120.271 119.078 1.193 RESID 56 (Q): HA 3.755 3.755 3.853 -0.098 RESID 56 (Q): C 174.357 174.357 178.124 -3.767 RESID 56 (Q): CA 55.719 55.719 59.322 -3.603 RESID 56 (Q): CB 25.217 25.217 28.366 -3.149 RESID 57 (Q): N 117.610 117.610 116.598 1.012 RESID 57 (Q): HA 3.995 3.995 4.209 -0.214 RESID 57 (Q): C 177.125 177.125 176.678 0.447 RESID 57 (Q): CA 56.060 56.060 57.634 -1.574 RESID 57 (Q): CB 25.148 25.148 29.049 -3.901 RESID 58 (F): N 120.365 120.365 118.513 1.852 RESID 58 (F): HA 4.200 4.200 4.778 -0.578 RESID 58 (F): C 172.960 172.960 177.537 -4.577 RESID 58 (F): CA 58.622 58.622 58.955 -0.333 RESID 58 (F): CB 37.309 37.309 41.202 -3.893 RESID 59 (K): N 117.757 117.757 119.808 -2.051 RESID 59 (K): HA 3.627 3.627 3.950 -0.323 RESID 59 (K): C 174.015 174.015 177.495 -3.480 RESID 59 (K): CA 56.227 56.227 59.257 -3.030 RESID 59 (K): CB 29.478 29.478 32.180 -2.702 RESID 60 (D): N 116.580 116.580 116.699 -0.119 RESID 60 (D): HA 4.630 4.630 4.643 -0.013 RESID 60 (D): C 174.154 174.154 176.154 -2.000 RESID 60 (D): CA 51.754 51.754 54.404 -2.651 RESID 60 (D): CB 38.013 38.013 41.537 -3.524 RESID 61 (S): N 117.142 117.142 115.404 1.738 RESID 61 (S): HA 4.383 4.383 4.545 -0.162 RESID 61 (S): C 169.538 169.538 173.284 -3.746 RESID 61 (S): CA 56.682 56.682 57.767 -1.085 RESID 61 (S): CB 61.698 61.698 63.896 -2.198 RESID 62 (D): N 120.580 120.580 121.254 -0.674 RESID 62 (D): HA 4.550 4.550 4.631 -0.081 RESID 62 (D): CA 50.266 50.266 53.458 -3.192 RESID 62 (D): CB 36.179 36.179 39.882 -3.703 RESID 63 (L): N 126.269 126.269 121.594 4.675 RESID 63 (L): HA 3.811 3.811 4.077 -0.266 RESID 63 (L): CA 51.921 51.921 54.906 -2.985 RESID 63 (L): CB 39.003 39.003 40.556 -1.553 RESID 64 (S): N 116.388 116.388 116.705 -0.317 RESID 64 (S): HA 3.862 3.862 3.932 -0.070 RESID 64 (S): C 172.812 172.812 176.097 -3.285 RESID 64 (S): CA 58.914 58.914 61.119 -2.205 RESID 64 (S): CB 59.851 59.851 62.809 -2.958 RESID 65 (H): N 117.601 117.601 117.138 0.463 RESID 65 (H): HA 4.713 4.713 4.567 0.146 RESID 65 (H): C 171.008 171.008 175.024 -4.016 RESID 65 (H): CA 52.236 52.236 55.643 -3.407 RESID 65 (H): CB 25.765 25.765 29.538 -3.773 RESID 66 (V): N 121.466 121.466 121.417 0.049 RESID 66 (V): HA 3.857 3.857 3.925 -0.068 RESID 66 (V): C 172.336 172.336 177.309 -4.973 RESID 66 (V): CA 59.147 59.147 63.409 -4.262 RESID 66 (V): CB 29.577 29.577 32.629 -3.052 RESID 67 (Q): N 127.282 127.282 123.345 3.937 RESID 67 (Q): HA 4.149 4.149 4.168 -0.019 RESID 67 (Q): CA 55.100 55.100 58.083 -2.983 RESID 67 (Q): CB 26.315 26.315 28.866 -2.551 RESID 68 (N): N 117.044 117.044 119.687 -2.643 RESID 68 (N): HA 4.935 4.935 4.832 0.103 RESID 68 (N): CA 48.730 48.730 52.863 -4.133 RESID 68 (N): CB 35.131 35.131 39.058 -3.927 RESID 69 (K): N 125.145 125.145 124.906 0.239 RESID 69 (K): HA 3.933 3.933 4.119 -0.186 RESID 69 (K): CA 57.605 57.605 59.278 -1.673 RESID 69 (K): CB 30.295 30.295 32.202 -1.907 RESID 70 (S): N 116.020 116.020 115.357 0.663 RESID 70 (S): HA 4.220 4.220 4.142 0.078 RESID 70 (S): CA 59.898 59.898 61.727 -1.829 RESID 70 (S): CB 59.848 59.848 62.571 -2.723 RESID 71 (A): N 123.444 123.444 123.886 -0.442 RESID 71 (A): HA 3.974 3.974 4.162 -0.188 RESID 71 (A): CA 51.870 51.870 54.796 -2.926 RESID 71 (A): CB 15.067 15.067 18.068 -3.001 RESID 72 (F): N 120.178 120.178 119.887 0.291 RESID 72 (F): HA 4.142 4.142 4.307 -0.165 RESID 72 (F): C 175.653 175.653 177.047 -1.394 RESID 72 (F): CA 58.917 58.917 60.820 -1.903 RESID 72 (F): CB 37.354 37.354 39.389 -2.035 RESID 73 (L): N 121.921 121.921 121.411 0.510 RESID 73 (L): HA 3.753 3.753 4.040 -0.287 RESID 73 (L): C 175.921 175.921 178.584 -2.663 RESID 73 (L): CA 55.684 55.684 58.858 -3.174 RESID 73 (L): CB 37.424 37.424 41.507 -4.083 RESID 74 (C): N 116.964 116.964 116.131 0.833 RESID 74 (C): HA 4.112 4.112 4.324 -0.212 RESID 74 (C): C 174.901 174.901 177.452 -2.551 RESID 74 (C): CA 61.104 61.104 61.688 -0.584 RESID 74 (C): CB 23.632 23.632 25.791 -2.159 RESID 75 (G): N 110.524 110.524 108.945 1.579 RESID 75 (G): C 173.633 173.633 175.960 -2.327 RESID 75 (G): CA 44.385 44.385 47.066 -2.681 RESID 76 (V): N 124.398 124.398 123.757 0.641 RESID 76 (V): HA 3.511 3.511 3.607 -0.096 RESID 76 (V): CA 63.391 63.391 66.398 -3.007 RESID 76 (V): CB 28.499 28.499 31.882 -3.383 RESID 77 (M): N 118.057 118.057 117.749 0.308 RESID 77 (M): HA 3.755 3.755 4.119 -0.364 RESID 77 (M): CA 57.770 57.770 59.777 -2.007 RESID 77 (M): CB 31.029 31.029 32.259 -1.230 RESID 78 (K): N 118.765 118.765 119.450 -0.685 RESID 78 (K): HA 3.967 3.967 3.971 -0.004 RESID 78 (K): CA 57.157 57.157 59.858 -2.701 RESID 78 (K): CB 29.592 29.592 32.509 -2.917 RESID 79 (T): N 114.076 114.076 115.582 -1.506 RESID 79 (T): HA 3.893 3.893 4.047 -0.154 RESID 79 (T): CA 62.715 62.715 66.730 -4.015 RESID 79 (T): CB 65.978 65.978 68.517 -2.539 RESID 80 (Y): N 123.194 123.194 121.807 1.387 RESID 80 (Y): HA 4.018 4.018 4.252 -0.234 RESID 80 (Y): CA 58.832 58.832 61.695 -2.863 RESID 80 (Y): CB 36.159 36.159 38.423 -2.264 RESID 81 (R): N 118.541 118.541 115.614 2.927 RESID 81 (R): HA 4.056 4.056 4.264 -0.208 RESID 81 (R): CA 55.189 55.189 57.325 -2.136 RESID 81 (R): CB 27.670 27.670 30.799 -3.129 RESID 82 (Q): N 117.664 117.664 119.430 -1.766 RESID 82 (Q): HA 4.111 4.111 4.527 -0.416 RESID 82 (Q): CA 53.880 53.880 55.285 -1.405 RESID 82 (Q): CB 25.988 25.988 29.690 -3.702 RESID 83 (R): N 119.552 119.552 121.196 -1.644 RESID 83 (R): HA 4.115 4.115 4.535 -0.420 RESID 83 (R): CA 53.889 53.889 56.125 -2.236 RESID 83 (R): CB 27.811 27.811 31.637 -3.826 RESID 84 (E): N 121.362 121.362 124.471 -3.109 RESID 84 (E): HA 4.133 4.133 4.473 -0.340 RESID 84 (E): CA 53.838 53.838 56.458 -2.620 RESID 84 (E): CB 27.445 27.445 30.361 -2.916 N HA C CA CB H RESID 3 (E): -0.085 0.250 -3.842 -3.752 -2.972 ----- RESID 4 (N): -0.957 0.197 -4.172 -3.757 -1.297 ----- RESID 5 (F): -0.647 -0.163 ----- -2.816 -2.474 ----- RESID 6 (Q): 1.123 -0.418 -3.545 -3.426 -2.669 ----- RESID 7 (T): -3.025 -0.066 -2.764 -3.277 -2.464 ----- RESID 8 (L): -0.073 -0.194 -2.972 -2.680 -1.502 ----- RESID 9 (L): 3.452 -0.016 1.429 -2.200 -2.124 ----- RESID 10 (D): 3.295 -0.278 -2.963 -1.891 -4.819 ----- RESID 11 (A): 1.239 0.058 -3.087 -3.878 -3.930 ----- RESID 12 (G): 0.592 ----- -1.553 -2.308 ----- ----- RESID 13 (L): -0.659 -0.490 ----- -1.453 -4.598 ----- RESID 14 (P): ----- -0.205 -2.532 -2.916 -2.989 ----- RESID 15 (Q): 0.908 -0.186 -2.930 -2.604 -3.311 ----- RESID 16 (K): -3.770 -0.198 -2.021 -3.207 -1.263 ----- RESID 17 (V): 0.520 -0.296 -3.908 -3.231 -2.053 ----- RESID 18 (A): 0.043 -0.265 -3.316 -2.904 -2.487 ----- RESID 19 (E): -1.626 -0.185 -3.049 -2.643 -2.502 ----- RESID 20 (K): 3.507 -0.242 -2.085 -2.234 -5.386 ----- RESID 21 (L): 0.952 -0.368 -3.158 -2.811 -4.488 ----- RESID 22 (D): -2.055 -0.126 -3.297 -2.617 -1.489 ----- RESID 23 (E): -1.682 -0.269 -1.568 -1.600 -2.385 ----- RESID 24 (I): 1.988 -0.241 -1.285 0.062 -2.776 ----- RESID 25 (Y): 3.833 -0.348 2.429 -1.959 -4.844 ----- RESID 26 (V): 6.639 -0.528 -0.580 1.031 -2.936 ----- RESID 27 (A): -2.570 -0.233 -2.582 -1.644 -3.033 ----- RESID 28 (G): -1.656 ----- -2.667 -3.098 ----- ----- RESID 29 (L): -1.112 -0.099 -2.756 -2.203 -2.669 ----- RESID 30 (V): 0.037 -0.288 -4.490 -3.041 -2.672 ----- RESID 31 (A): 2.657 -0.105 -2.852 -4.350 -1.891 ----- RESID 32 (H): 0.926 0.347 -2.618 -1.877 -2.739 ----- RESID 33 (S): -2.321 -0.141 -2.444 -0.998 -2.233 ----- RESID 34 (D): -1.354 -0.022 ----- -2.171 -1.987 ----- RESID 35 (L): -2.414 0.202 ----- -4.744 -3.208 ----- RESID 36 (D): 3.248 -0.353 -4.202 -2.820 -3.562 ----- RESID 37 (E): -2.140 -0.213 -2.126 -2.894 -3.239 ----- RESID 38 (R): -0.776 -0.041 -2.126 -3.641 1.424 ----- RESID 39 (A): 0.016 -0.325 -3.755 -2.590 -3.516 ----- RESID 40 (I): -2.953 -0.249 -3.241 -2.287 -2.652 ----- RESID 41 (E): -3.052 -0.198 -2.358 -3.003 -2.959 ----- RESID 42 (A): -0.398 -0.231 ----- -2.857 -3.242 ----- RESID 43 (L): 0.387 0.174 -2.885 -3.147 -2.165 ----- RESID 44 (K): 0.454 -0.067 -3.268 -3.045 -2.474 ----- RESID 45 (E): -1.373 -0.236 -2.515 -2.464 -2.930 ----- RESID 46 (F): -1.177 -0.097 -0.662 -2.748 -1.672 ----- RESID 47 (N): -1.427 -0.262 -3.248 -2.476 -4.527 ----- RESID 48 (E): 1.158 -0.290 -3.991 -2.008 -2.072 ----- RESID 49 (D): -2.223 -0.308 -1.589 -1.741 -2.987 ----- RESID 50 (G): 0.532 ----- -3.922 -1.706 ----- ----- RESID 51 (A): -1.168 -0.216 -2.460 -2.466 -1.487 ----- RESID 52 (L): -3.038 -0.156 -1.316 -2.580 -3.677 ----- RESID 53 (A): 2.269 0.067 ----- -2.430 -2.677 ----- RESID 54 (V): 2.044 0.080 ----- -2.603 -2.028 ----- RESID 55 (L): 0.124 -0.175 -2.829 -2.886 -2.809 ----- RESID 56 (Q): 1.193 -0.098 -3.767 -3.603 -3.149 ----- RESID 57 (Q): 1.012 -0.214 0.447 -1.574 -3.901 ----- RESID 58 (F): 1.852 -0.578 -4.577 -0.333 -3.893 ----- RESID 59 (K): -2.051 -0.323 -3.480 -3.030 -2.702 ----- RESID 60 (D): -0.119 -0.013 -2.000 -2.651 -3.524 ----- RESID 61 (S): 1.738 -0.162 -3.746 -1.085 -2.198 ----- RESID 62 (D): -0.674 -0.081 ----- -3.192 -3.703 ----- RESID 63 (L): 4.675 -0.266 ----- -2.985 -1.553 ----- RESID 64 (S): -0.317 -0.070 -3.285 -2.205 -2.958 ----- RESID 65 (H): 0.463 0.146 -4.016 -3.407 -3.773 ----- RESID 66 (V): 0.049 -0.068 -4.973 -4.262 -3.052 ----- RESID 67 (Q): 3.937 -0.019 ----- -2.983 -2.551 ----- RESID 68 (N): -2.643 0.103 ----- -4.133 -3.927 ----- RESID 69 (K): 0.239 -0.186 ----- -1.673 -1.907 ----- RESID 70 (S): 0.663 0.078 ----- -1.829 -2.723 ----- RESID 71 (A): -0.442 -0.188 ----- -2.926 -3.001 ----- RESID 72 (F): 0.291 -0.165 -1.394 -1.903 -2.035 ----- RESID 73 (L): 0.510 -0.287 -2.663 -3.174 -4.083 ----- RESID 74 (C): 0.833 -0.212 -2.551 -0.584 -2.159 ----- RESID 75 (G): 1.579 ----- -2.327 -2.681 ----- ----- RESID 76 (V): 0.641 -0.096 ----- -3.007 -3.383 ----- RESID 77 (M): 0.308 -0.364 ----- -2.007 -1.230 ----- RESID 78 (K): -0.685 -0.004 ----- -2.701 -2.917 ----- RESID 79 (T): -1.506 -0.154 ----- -4.015 -2.539 ----- RESID 80 (Y): 1.387 -0.234 ----- -2.863 -2.264 ----- RESID 81 (R): 2.927 -0.208 ----- -2.136 -3.129 ----- RESID 82 (Q): -1.766 -0.416 ----- -1.405 -3.702 ----- RESID 83 (R): -1.644 -0.420 ----- -2.236 -3.826 ----- RESID 84 (E): -3.109 -0.340 ----- -2.620 -2.916 ----- DATA CS_STAT_INFO N RMS: 2.032 ppm Count: 82 Average Difference: -0.109 +/- 2.041 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 80 Average Difference: 0.165 +/- 0.177 ppm DATA CS_STAT_INFO C RMS: 2.972 ppm Count: 60 Average Difference: 2.659 +/- 1.339 ppm DATA CS_STAT_INFO CA RMS: 2.709 ppm Count: 83 Average Difference: 2.539 +/- 0.951 ppm DATA CS_STAT_INFO CB RMS: 2.990 ppm Count: 79 Average Difference: 2.818 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.046 119.046 114.975 4.071 RESID 2 (S): HA 4.509 4.509 4.854 -0.344 RESID 2 (S): C 172.827 172.827 175.146 -2.319 RESID 2 (S): CA 55.872 55.872 57.349 -1.477 RESID 2 (S): CB 61.645 61.645 65.965 -4.320 RESID 3 (E): N 121.401 121.401 121.197 0.204 RESID 3 (E): HA 4.172 4.172 4.016 0.156 RESID 3 (E): C 174.375 174.375 178.035 -3.660 RESID 3 (E): CA 55.645 55.645 59.295 -3.650 RESID 3 (E): CB 26.263 26.263 29.338 -3.075 RESID 4 (N): N 117.467 117.467 117.884 -0.417 RESID 4 (N): HA 4.539 4.539 4.383 0.156 RESID 4 (N): C 172.792 172.792 176.970 -4.178 RESID 4 (N): CA 51.568 51.568 55.450 -3.882 RESID 4 (N): CB 36.628 36.628 38.211 -1.583 RESID 5 (F): N 121.588 121.588 121.923 -0.335 RESID 5 (F): HA 3.979 3.979 4.108 -0.129 RESID 5 (F): CA 58.679 58.679 62.104 -3.425 RESID 5 (F): CB 36.226 36.226 38.775 -2.549 RESID 6 (Q): N 117.868 117.868 117.263 0.605 RESID 6 (Q): HA 3.478 3.478 3.785 -0.307 RESID 6 (Q): C 174.670 174.670 178.217 -3.547 RESID 6 (Q): CA 55.301 55.301 58.683 -3.382 RESID 6 (Q): CB 25.257 25.257 27.944 -2.687 RESID 7 (T): N 114.124 114.124 115.537 -1.413 RESID 7 (T): HA 3.862 3.862 4.038 -0.176 RESID 7 (T): C 173.949 173.949 176.645 -2.696 RESID 7 (T): CA 62.909 62.909 65.193 -2.284 RESID 7 (T): CB 65.814 65.814 68.472 -2.658 RESID 8 (L): N 121.809 121.809 122.379 -0.570 RESID 8 (L): HA 3.893 3.893 4.112 -0.219 RESID 8 (L): C 175.915 175.915 178.310 -2.395 RESID 8 (L): CA 54.612 54.612 57.449 -2.837 RESID 8 (L): CB 39.027 39.027 40.953 -1.926 RESID 9 (L): N 119.407 119.407 117.095 2.312 RESID 9 (L): HA 3.999 3.999 4.003 -0.004 RESID 9 (L): C 179.642 179.642 178.280 1.362 RESID 9 (L): CA 54.393 54.393 56.712 -2.318 RESID 9 (L): CB 38.343 38.343 40.926 -2.583 RESID 10 (D): N 122.019 122.019 117.521 4.498 RESID 10 (D): HA 4.229 4.229 4.598 -0.369 RESID 10 (D): C 174.743 174.743 177.003 -2.260 RESID 10 (D): CA 53.829 53.829 55.202 -1.373 RESID 10 (D): CB 36.965 36.965 41.419 -4.454 RESID 11 (A): N 121.088 121.088 121.302 -0.214 RESID 11 (A): HA 4.208 4.208 4.203 0.005 RESID 11 (A): C 174.553 174.553 177.141 -2.588 RESID 11 (A): CA 49.682 49.682 52.608 -2.926 RESID 11 (A): CB 15.391 15.391 18.806 -3.415 RESID 12 (G): N 104.096 104.096 104.966 -0.870 RESID 12 (G): C 172.183 172.183 174.496 -2.313 RESID 12 (G): CA 42.150 42.150 45.331 -3.181 RESID 13 (L): N 120.523 120.523 120.358 0.165 RESID 13 (L): HA 4.365 4.365 4.815 -0.450 RESID 13 (L): CA 50.153 50.153 51.679 -1.526 RESID 13 (L): CB 38.486 38.486 42.687 -4.201 RESID 14 (P): HA 4.351 4.351 4.609 -0.258 RESID 14 (P): C 174.611 174.611 177.251 -2.640 RESID 14 (P): CA 59.728 59.728 62.371 -2.643 RESID 14 (P): CB 29.803 29.803 32.846 -3.043 RESID 15 (Q): N 124.429 124.429 122.516 1.913 RESID 15 (Q): HA 3.689 3.689 3.994 -0.305 RESID 15 (Q): C 174.848 174.848 177.684 -2.836 RESID 15 (Q): CA 57.850 57.850 59.938 -2.088 RESID 15 (Q): CB 25.333 25.333 28.792 -3.459 RESID 16 (K): N 115.638 115.638 117.217 -1.579 RESID 16 (K): HA 4.022 4.022 4.180 -0.158 RESID 16 (K): C 176.800 176.800 177.949 -1.149 RESID 16 (K): CA 56.624 56.624 58.682 -2.058 RESID 16 (K): CB 29.837 29.837 32.049 -2.212 RESID 17 (V): N 118.513 118.513 118.952 -0.439 RESID 17 (V): HA 3.390 3.390 3.735 -0.345 RESID 17 (V): C 173.946 173.946 177.741 -3.795 RESID 17 (V): CA 62.811 62.811 65.977 -3.166 RESID 17 (V): CB 29.088 29.088 32.062 -2.974 RESID 18 (A): N 121.811 121.811 122.465 -0.654 RESID 18 (A): HA 3.733 3.733 4.002 -0.269 RESID 18 (A): C 176.571 176.571 179.939 -3.368 RESID 18 (A): CA 52.519 52.519 55.485 -2.966 RESID 18 (A): CB 15.616 15.616 18.021 -2.405 RESID 19 (E): N 116.183 116.183 116.191 -0.008 RESID 19 (E): HA 3.913 3.913 4.208 -0.295 RESID 19 (E): C 176.184 176.184 178.361 -2.177 RESID 19 (E): CA 56.832 56.832 58.615 -1.783 RESID 19 (E): CB 27.114 27.114 29.784 -2.670 RESID 20 (K): N 120.202 120.202 116.565 3.637 RESID 20 (K): HA 4.063 4.063 4.421 -0.358 RESID 20 (K): C 175.707 175.707 177.293 -1.586 RESID 20 (K): CA 54.340 54.340 56.551 -2.211 RESID 20 (K): CB 27.152 27.152 33.451 -6.299 RESID 21 (L): N 120.188 120.188 120.494 -0.306 RESID 21 (L): HA 3.904 3.904 4.382 -0.478 RESID 21 (L): C 175.138 175.138 178.185 -3.047 RESID 21 (L): CA 54.762 54.762 55.950 -1.188 RESID 21 (L): CB 38.389 38.389 42.593 -4.204 RESID 22 (D): N 118.729 118.729 121.605 -2.876 RESID 22 (D): HA 4.425 4.425 4.550 -0.125 RESID 22 (D): C 175.147 175.147 178.411 -3.264 RESID 22 (D): CA 55.276 55.276 57.914 -2.638 RESID 22 (D): CB 39.303 39.303 40.669 -1.366 RESID 23 (E): N 117.201 117.201 119.257 -2.056 RESID 23 (E): HA 3.889 3.889 4.083 -0.194 RESID 23 (E): C 177.140 177.140 178.619 -1.479 RESID 23 (E): CA 56.749 56.749 59.304 -2.555 RESID 23 (E): CB 27.041 27.041 29.341 -2.300 RESID 24 (I): N 121.465 121.465 118.869 2.596 RESID 24 (I): HA 3.607 3.607 3.691 -0.084 RESID 24 (I): C 174.918 174.918 177.060 -2.142 RESID 24 (I): CA 63.184 63.184 63.140 0.044 RESID 24 (I): CB 34.967 34.967 36.743 -1.776 RESID 25 (Y): N 120.955 120.955 114.244 6.711 RESID 25 (Y): HA 4.812 4.812 4.796 0.016 RESID 25 (Y): C 179.018 179.018 176.512 2.506 RESID 25 (Y): CA 56.172 56.172 57.386 -1.214 RESID 25 (Y): CB 34.419 34.419 37.745 -3.325 RESID 26 (V): N 123.429 123.429 118.277 5.152 RESID 26 (V): HA 3.591 3.591 4.127 -0.536 RESID 26 (V): C 175.383 175.383 176.629 -1.246 RESID 26 (V): CA 63.501 63.501 62.672 0.829 RESID 26 (V): CB 28.993 28.993 32.959 -3.966 RESID 27 (A): N 120.082 120.082 122.240 -2.158 RESID 27 (A): HA 4.205 4.205 4.380 -0.175 RESID 27 (A): C 175.640 175.640 177.931 -2.291 RESID 27 (A): CA 50.270 50.270 52.113 -1.843 RESID 27 (A): CB 15.992 15.992 18.847 -2.855 RESID 28 (G): N 105.543 105.543 106.224 -0.681 RESID 28 (G): C 172.315 172.315 175.101 -2.786 RESID 28 (G): CA 42.539 42.539 45.884 -3.345 RESID 29 (L): N 119.155 119.155 119.413 -0.258 RESID 29 (L): HA 4.005 4.005 4.151 -0.146 RESID 29 (L): C 173.807 173.807 176.604 -2.797 RESID 29 (L): CA 54.080 54.080 56.681 -2.601 RESID 29 (L): CB 39.786 39.786 42.537 -2.751 RESID 30 (V): N 109.334 109.334 110.953 -1.619 RESID 30 (V): HA 4.216 4.216 4.528 -0.312 RESID 30 (V): C 170.244 170.244 176.867 -6.623 RESID 30 (V): CA 56.444 56.444 59.154 -2.710 RESID 30 (V): CB 32.365 32.365 33.640 -1.275 RESID 31 (A): N 126.238 126.238 126.433 -0.195 RESID 31 (A): HA 4.559 4.559 4.263 0.296 RESID 31 (A): C 176.016 176.016 177.862 -1.846 RESID 31 (A): CA 47.470 47.470 52.468 -4.998 RESID 31 (A): CB 18.040 18.040 18.316 -0.276 RESID 32 (H): N 120.680 120.680 111.833 8.847 RESID 32 (H): HA 3.990 3.990 3.280 0.710 RESID 32 (H): C 174.379 174.379 174.049 0.330 RESID 32 (H): CA 56.668 56.668 58.196 -1.528 RESID 32 (H): CB 26.452 26.452 27.416 -0.965 RESID 33 (S): N 109.997 109.997 116.036 -6.039 RESID 33 (S): HA 4.125 4.125 4.524 -0.399 RESID 33 (S): C 172.444 172.444 174.736 -2.292 RESID 33 (S): CA 56.158 56.158 57.812 -1.653 RESID 33 (S): CB 60.045 60.045 63.733 -3.688 RESID 34 (D): N 119.785 119.785 123.242 -3.457 RESID 34 (D): HA 4.520 4.520 4.583 -0.063 RESID 34 (D): CA 53.516 53.516 54.233 -0.717 RESID 34 (D): CB 39.490 39.490 39.954 -0.464 RESID 35 (L): N 118.248 118.248 117.784 0.464 RESID 35 (L): HA 4.453 4.453 4.570 -0.117 RESID 35 (L): CA 50.364 50.364 53.712 -3.348 RESID 35 (L): CB 38.642 38.642 44.571 -5.929 RESID 36 (D): N 122.922 122.922 117.433 5.489 RESID 36 (D): HA 4.425 4.425 4.884 -0.459 RESID 36 (D): C 173.050 173.050 176.603 -3.553 RESID 36 (D): CA 49.746 49.746 52.550 -2.804 RESID 36 (D): CB 39.169 39.169 42.794 -3.625 RESID 37 (E): N 119.277 119.277 121.363 -2.086 RESID 37 (E): HA 3.826 3.826 4.023 -0.197 RESID 37 (E): C 175.878 175.878 178.113 -2.235 RESID 37 (E): CA 56.924 56.924 60.422 -3.498 RESID 37 (E): CB 26.411 26.411 29.609 -3.198 RESID 38 (R): N 117.965 117.965 117.522 0.443 RESID 38 (R): HA 3.932 3.932 4.068 -0.136 RESID 38 (R): C 176.285 176.285 178.418 -2.133 RESID 38 (R): CA 55.806 55.806 58.729 -2.923 RESID 38 (R): CB 30.966 30.966 29.499 1.467 RESID 39 (A): N 123.247 123.247 122.636 0.611 RESID 39 (A): HA 3.878 3.878 4.178 -0.300 RESID 39 (A): C 175.872 175.872 179.525 -3.653 RESID 39 (A): CA 52.242 52.242 54.642 -2.400 RESID 39 (A): CB 15.191 15.191 18.612 -3.421 RESID 40 (I): N 116.462 116.462 118.753 -2.291 RESID 40 (I): HA 3.444 3.444 3.659 -0.215 RESID 40 (I): C 175.056 175.056 177.890 -2.834 RESID 40 (I): CA 60.848 60.848 65.027 -4.179 RESID 40 (I): CB 33.621 33.621 37.789 -4.168 RESID 41 (E): N 117.817 117.817 119.903 -2.086 RESID 41 (E): HA 3.785 3.785 3.904 -0.119 RESID 41 (E): C 176.503 176.503 179.165 -2.662 RESID 41 (E): CA 56.411 56.411 59.349 -2.938 RESID 41 (E): CB 26.360 26.360 29.814 -3.454 RESID 42 (A): N 120.852 120.852 121.789 -0.937 RESID 42 (A): HA 4.068 4.068 4.181 -0.113 RESID 42 (A): CA 51.977 51.977 54.533 -2.556 RESID 42 (A): CB 15.329 15.329 18.343 -3.014 RESID 43 (L): N 120.443 120.443 118.637 1.806 RESID 43 (L): HA 4.139 4.139 4.113 0.026 RESID 43 (L): C 176.351 176.351 178.810 -2.459 RESID 43 (L): CA 54.853 54.853 57.453 -2.600 RESID 43 (L): CB 39.586 39.586 41.881 -2.295 RESID 44 (K): N 116.644 116.644 115.521 1.123 RESID 44 (K): HA 4.025 4.025 4.141 -0.116 RESID 44 (K): C 174.406 174.406 177.540 -3.134 RESID 44 (K): CA 55.431 55.431 57.633 -2.202 RESID 44 (K): CB 29.673 29.673 32.014 -2.341 RESID 45 (E): N 115.882 115.882 118.092 -2.210 RESID 45 (E): HA 4.014 4.014 4.283 -0.269 RESID 45 (E): C 174.383 174.383 175.796 -1.413 RESID 45 (E): CA 54.281 54.281 56.075 -1.794 RESID 45 (E): CB 26.997 26.997 29.584 -2.587 RESID 46 (F): N 118.293 118.293 119.000 -0.707 RESID 46 (F): HA 4.348 4.348 4.564 -0.216 RESID 46 (F): C 173.933 173.933 173.959 -0.026 RESID 46 (F): CA 55.339 55.339 56.727 -1.389 RESID 46 (F): CB 38.417 38.417 41.416 -2.999 RESID 47 (N): N 117.552 117.552 120.891 -3.339 RESID 47 (N): HA 4.607 4.607 4.693 -0.086 RESID 47 (N): C 172.500 172.500 176.181 -3.681 RESID 47 (N): CA 49.660 49.660 52.904 -3.244 RESID 47 (N): CB 35.186 35.186 39.141 -3.955 RESID 48 (E): N 121.194 121.194 120.311 0.883 RESID 48 (E): HA 3.678 3.678 3.925 -0.247 RESID 48 (E): C 174.313 174.313 178.055 -3.742 RESID 48 (E): CA 58.386 58.386 60.439 -2.053 RESID 48 (E): CB 27.594 27.594 29.628 -2.034 RESID 49 (D): N 115.316 115.316 115.796 -0.480 RESID 49 (D): HA 4.223 4.223 4.520 -0.297 RESID 49 (D): C 176.778 176.778 177.078 -0.300 RESID 49 (D): CA 54.688 54.688 55.480 -0.792 RESID 49 (D): CB 37.441 37.441 40.443 -3.002 RESID 50 (G): N 109.745 109.745 107.534 2.211 RESID 50 (G): C 171.469 171.469 174.840 -3.371 RESID 50 (G): CA 44.341 44.341 46.007 -1.666 RESID 51 (A): N 123.698 123.698 125.049 -1.351 RESID 51 (A): HA 3.367 3.367 3.721 -0.354 RESID 51 (A): C 177.022 177.022 179.563 -2.541 RESID 51 (A): CA 52.163 52.163 54.912 -2.749 RESID 51 (A): CB 16.810 16.810 18.326 -1.516 RESID 52 (L): N 115.728 115.728 118.116 -2.388 RESID 52 (L): HA 3.788 3.788 3.923 -0.135 RESID 52 (L): C 176.760 176.760 178.846 -2.086 RESID 52 (L): CA 55.261 55.261 57.618 -2.357 RESID 52 (L): CB 38.006 38.006 40.522 -2.516 RESID 53 (A): N 123.490 123.490 121.240 2.250 RESID 53 (A): HA 4.020 4.020 3.874 0.146 RESID 53 (A): CA 52.438 52.438 54.589 -2.151 RESID 53 (A): CB 15.446 15.446 17.940 -2.494 RESID 54 (V): N 119.648 119.648 118.180 1.468 RESID 54 (V): HA 3.078 3.078 3.196 -0.118 RESID 54 (V): CA 62.949 62.949 66.193 -3.244 RESID 54 (V): CB 28.357 28.357 31.122 -2.765 RESID 55 (L): N 118.185 118.185 119.101 -0.916 RESID 55 (L): HA 3.841 3.841 3.925 -0.084 RESID 55 (L): C 175.988 175.988 179.035 -3.047 RESID 55 (L): CA 54.655 54.655 57.831 -3.176 RESID 55 (L): CB 38.850 38.850 41.284 -2.434 RESID 56 (Q): N 120.271 120.271 117.812 2.459 RESID 56 (Q): HA 3.755 3.755 3.876 -0.121 RESID 56 (Q): C 174.357 174.357 178.281 -3.924 RESID 56 (Q): CA 55.719 55.719 58.999 -3.280 RESID 56 (Q): CB 25.217 25.217 28.245 -3.029 RESID 57 (Q): N 117.610 117.610 119.045 -1.435 RESID 57 (Q): HA 3.995 3.995 4.276 -0.281 RESID 57 (Q): C 177.125 177.125 178.182 -1.057 RESID 57 (Q): CA 56.060 56.060 57.617 -1.557 RESID 57 (Q): CB 25.148 25.148 29.371 -4.223 RESID 58 (F): N 120.365 120.365 119.652 0.713 RESID 58 (F): HA 4.200 4.200 4.432 -0.232 RESID 58 (F): C 172.960 172.960 176.477 -3.517 RESID 58 (F): CA 58.622 58.622 60.620 -1.998 RESID 58 (F): CB 37.309 37.309 39.145 -1.836 RESID 59 (K): N 117.757 117.757 116.585 1.172 RESID 59 (K): HA 3.627 3.627 4.125 -0.498 RESID 59 (K): C 174.015 174.015 177.060 -3.045 RESID 59 (K): CA 56.227 56.227 55.523 0.704 RESID 59 (K): CB 29.478 29.478 33.439 -3.961 RESID 60 (D): N 116.580 116.580 122.012 -5.432 RESID 60 (D): HA 4.630 4.630 4.670 -0.040 RESID 60 (D): C 174.154 174.154 175.380 -1.226 RESID 60 (D): CA 51.754 51.754 54.210 -2.456 RESID 60 (D): CB 38.013 38.013 39.326 -1.313 RESID 61 (S): N 117.142 117.142 114.989 2.153 RESID 61 (S): HA 4.383 4.383 4.591 -0.208 RESID 61 (S): C 169.538 169.538 172.411 -2.873 RESID 61 (S): CA 56.682 56.682 57.709 -1.027 RESID 61 (S): CB 61.698 61.698 66.566 -4.868 RESID 62 (D): N 120.580 120.580 121.601 -1.021 RESID 62 (D): HA 4.550 4.550 4.719 -0.169 RESID 62 (D): CA 50.266 50.266 53.433 -3.167 RESID 62 (D): CB 36.179 36.179 41.383 -5.204 RESID 63 (L): N 126.269 126.269 125.662 0.607 RESID 63 (L): HA 3.811 3.811 4.323 -0.512 RESID 63 (L): CA 51.921 51.921 53.401 -1.480 RESID 63 (L): CB 39.003 39.003 42.089 -3.086 RESID 64 (S): N 116.388 116.388 117.909 -1.521 RESID 64 (S): HA 3.862 3.862 3.921 -0.059 RESID 64 (S): C 172.812 172.812 173.970 -1.158 RESID 64 (S): CA 58.914 58.914 59.417 -0.503 RESID 64 (S): CB 59.851 59.851 62.182 -2.331 RESID 65 (H): N 117.601 117.601 117.556 0.045 RESID 65 (H): HA 4.713 4.713 4.094 0.619 RESID 65 (H): C 171.008 171.008 174.734 -3.726 RESID 65 (H): CA 52.236 52.236 56.540 -4.304 RESID 65 (H): CB 25.765 25.765 26.848 -1.083 RESID 66 (V): N 121.466 121.466 120.266 1.200 RESID 66 (V): HA 3.857 3.857 3.955 -0.098 RESID 66 (V): C 172.336 172.336 176.407 -4.071 RESID 66 (V): CA 59.147 59.147 63.269 -4.122 RESID 66 (V): CB 29.577 29.577 32.483 -2.905 RESID 67 (Q): N 127.282 127.282 129.465 -2.183 RESID 67 (Q): HA 4.149 4.149 4.129 0.020 RESID 67 (Q): CA 55.100 55.100 58.843 -3.743 RESID 67 (Q): CB 26.315 26.315 28.748 -2.433 RESID 68 (N): N 117.044 117.044 118.770 -1.726 RESID 68 (N): HA 4.935 4.935 4.681 0.254 RESID 68 (N): CA 48.730 48.730 53.729 -4.999 RESID 68 (N): CB 35.131 35.131 37.209 -2.078 RESID 69 (K): N 125.145 125.145 121.573 3.572 RESID 69 (K): HA 3.933 3.933 4.072 -0.139 RESID 69 (K): CA 57.605 57.605 59.388 -1.783 RESID 69 (K): CB 30.295 30.295 31.940 -1.645 RESID 70 (S): N 116.020 116.020 114.140 1.880 RESID 70 (S): HA 4.220 4.220 4.135 0.085 RESID 70 (S): CA 59.898 59.898 61.541 -1.643 RESID 70 (S): CB 59.848 59.848 62.660 -2.812 RESID 71 (A): N 123.444 123.444 125.244 -1.800 RESID 71 (A): HA 3.974 3.974 4.106 -0.132 RESID 71 (A): CA 51.870 51.870 54.483 -2.613 RESID 71 (A): CB 15.067 15.067 18.370 -3.303 RESID 72 (F): N 120.178 120.178 119.536 0.642 RESID 72 (F): HA 4.142 4.142 4.273 -0.131 RESID 72 (F): C 175.653 175.653 177.145 -1.492 RESID 72 (F): CA 58.917 58.917 61.280 -2.363 RESID 72 (F): CB 37.354 37.354 39.488 -2.134 RESID 73 (L): N 121.921 121.921 121.911 0.010 RESID 73 (L): HA 3.753 3.753 3.908 -0.155 RESID 73 (L): C 175.921 175.921 178.314 -2.393 RESID 73 (L): CA 55.684 55.684 58.771 -3.087 RESID 73 (L): CB 37.424 37.424 41.351 -3.927 RESID 74 (C): N 116.964 116.964 117.213 -0.249 RESID 74 (C): HA 4.112 4.112 4.315 -0.203 RESID 74 (C): C 174.901 174.901 177.348 -2.447 RESID 74 (C): CA 61.104 61.104 62.502 -1.398 RESID 74 (C): CB 23.632 23.632 26.702 -3.070 RESID 75 (G): N 110.524 110.524 108.837 1.687 RESID 75 (G): C 173.633 173.633 175.634 -2.001 RESID 75 (G): CA 44.385 44.385 47.078 -2.692 RESID 76 (V): N 124.398 124.398 123.807 0.591 RESID 76 (V): HA 3.511 3.511 3.522 -0.011 RESID 76 (V): CA 63.391 63.391 66.906 -3.515 RESID 76 (V): CB 28.499 28.499 31.922 -3.423 RESID 77 (M): N 118.057 118.057 118.214 -0.157 RESID 77 (M): HA 3.755 3.755 3.997 -0.242 RESID 77 (M): CA 57.770 57.770 60.077 -2.307 RESID 77 (M): CB 31.029 31.029 32.294 -1.266 RESID 78 (K): N 118.765 118.765 118.745 0.020 RESID 78 (K): HA 3.967 3.967 4.006 -0.039 RESID 78 (K): CA 57.157 57.157 59.715 -2.558 RESID 78 (K): CB 29.592 29.592 32.492 -2.900 RESID 79 (T): N 114.076 114.076 114.860 -0.784 RESID 79 (T): HA 3.893 3.893 4.319 -0.426 RESID 79 (T): CA 62.715 62.715 65.793 -3.078 RESID 79 (T): CB 65.978 65.978 68.418 -2.440 RESID 80 (Y): N 123.194 123.194 120.765 2.429 RESID 80 (Y): HA 4.018 4.018 4.244 -0.226 RESID 80 (Y): CA 58.832 58.832 63.027 -4.195 RESID 80 (Y): CB 36.159 36.159 38.428 -2.269 RESID 81 (R): N 118.541 118.541 117.259 1.282 RESID 81 (R): HA 4.056 4.056 4.426 -0.370 RESID 81 (R): CA 55.189 55.189 57.733 -2.544 RESID 81 (R): CB 27.670 27.670 30.521 -2.852 RESID 82 (Q): N 117.664 117.664 119.886 -2.222 RESID 82 (Q): HA 4.111 4.111 4.621 -0.510 RESID 82 (Q): CA 53.880 53.880 55.548 -1.668 RESID 82 (Q): CB 25.988 25.988 30.390 -4.402 RESID 83 (R): N 119.552 119.552 119.127 0.425 RESID 83 (R): HA 4.115 4.115 4.507 -0.392 RESID 83 (R): CA 53.889 53.889 55.428 -1.539 RESID 83 (R): CB 27.811 27.811 30.616 -2.805 RESID 84 (E): N 121.362 121.362 122.348 -0.986 RESID 84 (E): HA 4.133 4.133 4.149 -0.016 RESID 84 (E): CA 53.838 53.838 57.340 -3.502 RESID 84 (E): CB 27.445 27.445 29.766 -2.321 N HA C CA CB H RESID 3 (E): 0.204 0.156 -3.660 -3.650 -3.075 ----- RESID 4 (N): -0.417 0.156 -4.178 -3.882 -1.583 ----- RESID 5 (F): -0.335 -0.129 ----- -3.425 -2.549 ----- RESID 6 (Q): 0.605 -0.307 -3.547 -3.382 -2.687 ----- RESID 7 (T): -1.413 -0.176 -2.696 -2.284 -2.658 ----- RESID 8 (L): -0.570 -0.219 -2.395 -2.837 -1.926 ----- RESID 9 (L): 2.312 -0.004 1.362 -2.318 -2.583 ----- RESID 10 (D): 4.498 -0.369 -2.260 -1.373 -4.454 ----- RESID 11 (A): -0.214 0.005 -2.588 -2.926 -3.415 ----- RESID 12 (G): -0.870 ----- -2.313 -3.181 ----- ----- RESID 13 (L): 0.165 -0.450 ----- -1.526 -4.201 ----- RESID 14 (P): ----- -0.258 -2.640 -2.643 -3.043 ----- RESID 15 (Q): 1.913 -0.305 -2.836 -2.088 -3.459 ----- RESID 16 (K): -1.579 -0.158 -1.149 -2.058 -2.212 ----- RESID 17 (V): -0.439 -0.345 -3.795 -3.166 -2.974 ----- RESID 18 (A): -0.654 -0.269 -3.368 -2.966 -2.405 ----- RESID 19 (E): -0.008 -0.295 -2.177 -1.783 -2.670 ----- RESID 20 (K): 3.637 -0.358 -1.586 -2.211 -6.299 ----- RESID 21 (L): -0.306 -0.478 -3.047 -1.188 -4.204 ----- RESID 22 (D): -2.876 -0.125 -3.264 -2.638 -1.366 ----- RESID 23 (E): -2.056 -0.194 -1.479 -2.555 -2.300 ----- RESID 24 (I): 2.596 -0.084 -2.142 0.044 -1.776 ----- RESID 25 (Y): 6.711 0.016 2.506 -1.214 -3.325 ----- RESID 26 (V): 5.152 -0.536 -1.246 0.829 -3.966 ----- RESID 27 (A): -2.158 -0.175 -2.291 -1.843 -2.855 ----- RESID 28 (G): -0.681 ----- -2.786 -3.345 ----- ----- RESID 29 (L): -0.258 -0.146 -2.797 -2.601 -2.751 ----- RESID 30 (V): -1.619 -0.312 -6.623 -2.710 -1.275 ----- RESID 31 (A): -0.195 0.296 -1.846 -4.998 -0.276 ----- RESID 32 (H): 8.847 0.710 0.330 -1.528 -0.965 ----- RESID 33 (S): -6.039 -0.399 -2.292 -1.653 -3.688 ----- RESID 34 (D): -3.457 -0.063 ----- -0.717 -0.464 ----- RESID 35 (L): 0.464 -0.117 ----- -3.348 -5.929 ----- RESID 36 (D): 5.489 -0.459 -3.553 -2.804 -3.625 ----- RESID 37 (E): -2.086 -0.197 -2.235 -3.498 -3.198 ----- RESID 38 (R): 0.443 -0.136 -2.133 -2.923 1.467 ----- RESID 39 (A): 0.611 -0.300 -3.653 -2.400 -3.421 ----- RESID 40 (I): -2.291 -0.215 -2.834 -4.179 -4.168 ----- RESID 41 (E): -2.086 -0.119 -2.662 -2.938 -3.454 ----- RESID 42 (A): -0.937 -0.113 ----- -2.556 -3.014 ----- RESID 43 (L): 1.806 0.026 -2.459 -2.600 -2.295 ----- RESID 44 (K): 1.123 -0.116 -3.134 -2.202 -2.341 ----- RESID 45 (E): -2.210 -0.269 -1.413 -1.794 -2.587 ----- RESID 46 (F): -0.707 -0.216 -0.026 -1.389 -2.999 ----- RESID 47 (N): -3.339 -0.086 -3.681 -3.244 -3.955 ----- RESID 48 (E): 0.883 -0.247 -3.742 -2.053 -2.034 ----- RESID 49 (D): -0.480 -0.297 -0.300 -0.792 -3.002 ----- RESID 50 (G): 2.211 ----- -3.371 -1.666 ----- ----- RESID 51 (A): -1.351 -0.354 -2.541 -2.749 -1.516 ----- RESID 52 (L): -2.388 -0.135 -2.086 -2.357 -2.516 ----- RESID 53 (A): 2.250 0.146 ----- -2.151 -2.494 ----- RESID 54 (V): 1.468 -0.118 ----- -3.244 -2.765 ----- RESID 55 (L): -0.916 -0.084 -3.047 -3.176 -2.434 ----- RESID 56 (Q): 2.459 -0.121 -3.924 -3.280 -3.029 ----- RESID 57 (Q): -1.435 -0.281 -1.057 -1.557 -4.223 ----- RESID 58 (F): 0.713 -0.232 -3.517 -1.998 -1.836 ----- RESID 59 (K): 1.172 -0.498 -3.045 0.704 -3.961 ----- RESID 60 (D): -5.432 -0.040 -1.226 -2.456 -1.313 ----- RESID 61 (S): 2.153 -0.208 -2.873 -1.027 -4.868 ----- RESID 62 (D): -1.021 -0.169 ----- -3.167 -5.204 ----- RESID 63 (L): 0.607 -0.512 ----- -1.480 -3.086 ----- RESID 64 (S): -1.521 -0.059 -1.158 -0.503 -2.331 ----- RESID 65 (H): 0.045 0.619 -3.726 -4.304 -1.083 ----- RESID 66 (V): 1.200 -0.098 -4.071 -4.122 -2.905 ----- RESID 67 (Q): -2.183 0.020 ----- -3.743 -2.433 ----- RESID 68 (N): -1.726 0.254 ----- -4.999 -2.078 ----- RESID 69 (K): 3.572 -0.139 ----- -1.783 -1.645 ----- RESID 70 (S): 1.880 0.085 ----- -1.643 -2.812 ----- RESID 71 (A): -1.800 -0.132 ----- -2.613 -3.303 ----- RESID 72 (F): 0.642 -0.131 -1.492 -2.363 -2.134 ----- RESID 73 (L): 0.010 -0.155 -2.393 -3.087 -3.927 ----- RESID 74 (C): -0.249 -0.203 -2.447 -1.398 -3.070 ----- RESID 75 (G): 1.687 ----- -2.001 -2.692 ----- ----- RESID 76 (V): 0.591 -0.011 ----- -3.515 -3.423 ----- RESID 77 (M): -0.157 -0.242 ----- -2.307 -1.266 ----- RESID 78 (K): 0.020 -0.039 ----- -2.558 -2.900 ----- RESID 79 (T): -0.784 -0.426 ----- -3.078 -2.440 ----- RESID 80 (Y): 2.429 -0.226 ----- -4.195 -2.269 ----- RESID 81 (R): 1.282 -0.370 ----- -2.544 -2.852 ----- RESID 82 (Q): -2.222 -0.510 ----- -1.668 -4.402 ----- RESID 83 (R): 0.425 -0.392 ----- -1.539 -2.805 ----- RESID 84 (E): -0.986 -0.016 ----- -3.502 -2.321 ----- DATA CS_STAT_INFO N RMS: 2.405 ppm Count: 82 Average Difference: -0.169 +/- 2.414 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 80 Average Difference: 0.165 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 2.779 ppm Count: 60 Average Difference: 2.415 +/- 1.386 ppm DATA CS_STAT_INFO CA RMS: 2.665 ppm Count: 83 Average Difference: 2.431 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 3.056 ppm Count: 79 Average Difference: 2.809 +/- 1.211 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm