For BMRB entry 18787: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.814 4.814 4.447 0.367 RESID 3 (D): N 117.096 117.096 119.241 -2.145 RESID 3 (D): HA 4.773 4.773 4.583 0.190 RESID 3 (D): H 7.358 7.358 8.329 -0.971 RESID 4 (I): N 121.741 121.741 128.951 -7.210 RESID 4 (I): HA 3.950 3.950 4.229 -0.279 RESID 4 (I): H 8.157 8.157 7.821 0.336 RESID 5 (V): N 127.721 127.721 127.527 0.194 RESID 5 (V): HA 4.333 4.333 3.955 0.378 RESID 5 (V): H 8.678 8.678 8.420 0.258 RESID 6 (L): N 133.376 133.376 129.664 3.712 RESID 6 (L): HA 4.965 4.965 4.687 0.278 RESID 6 (L): H 9.644 9.644 8.322 1.322 RESID 7 (K): N 123.987 123.987 119.122 4.865 RESID 7 (K): HA 4.295 4.295 4.569 -0.274 RESID 7 (K): H 8.600 8.600 8.291 0.309 RESID 8 (A): N 124.059 124.059 124.874 -0.815 RESID 8 (A): HA 4.885 4.885 4.487 0.398 RESID 8 (A): H 8.640 8.640 8.559 0.081 RESID 9 (K): N 125.221 125.221 122.437 2.784 RESID 9 (K): HA 4.010 4.010 4.057 -0.047 RESID 9 (K): H 10.291 10.291 8.787 1.504 RESID 10 (N): N 114.013 114.013 114.523 -0.510 RESID 10 (N): HA 4.291 4.291 4.642 -0.351 RESID 10 (N): H 8.848 8.848 7.806 1.042 RESID 11 (G): N 110.695 110.695 107.608 3.087 RESID 11 (G): H 6.961 6.961 7.738 -0.777 RESID 12 (D): N 129.394 129.394 123.991 5.403 RESID 12 (D): HA 4.310 4.310 4.526 -0.216 RESID 12 (D): H 8.062 8.062 8.488 -0.426 RESID 13 (V): N 121.995 121.995 120.930 1.065 RESID 13 (V): HA 4.182 4.182 4.220 -0.038 RESID 13 (V): H 8.586 8.586 8.372 0.214 RESID 14 (K): N 129.052 129.052 127.983 1.069 RESID 14 (K): HA 4.757 4.757 4.171 0.586 RESID 14 (K): H 9.015 9.015 8.254 0.761 RESID 15 (L): N 128.888 128.888 128.129 0.759 RESID 15 (L): HA 4.734 4.734 4.868 -0.134 RESID 15 (L): H 9.237 9.237 8.069 1.168 RESID 16 (P): HA 4.837 4.837 4.473 0.364 RESID 17 (H): N 132.791 132.791 122.803 9.988 RESID 17 (H): HA 1.649 1.649 4.009 -2.360 RESID 17 (H): H 7.135 7.135 9.040 -1.905 RESID 18 (K): N 119.290 119.290 119.572 -0.282 RESID 18 (K): HA 2.956 2.956 4.152 -1.196 RESID 18 (K): H 7.446 7.446 8.474 -1.028 RESID 19 (A): N 120.287 120.287 119.310 0.977 RESID 19 (A): HA 3.485 3.485 4.081 -0.596 RESID 19 (A): H 7.305 7.305 8.146 -0.841 RESID 20 (H): N 116.668 116.668 117.401 -0.733 RESID 20 (H): HA 2.573 2.573 4.262 -1.689 RESID 20 (H): H 6.618 6.618 9.064 -2.446 RESID 21 (Q): N 117.664 117.664 116.735 0.929 RESID 21 (Q): HA 4.026 4.026 4.081 -0.055 RESID 21 (Q): H 7.026 7.026 8.478 -1.452 RESID 22 (K): N 115.540 115.540 119.401 -3.861 RESID 22 (K): HA 4.013 4.013 4.289 -0.276 RESID 22 (K): H 6.749 6.749 7.964 -1.215 RESID 23 (A): N 120.162 120.162 122.144 -1.982 RESID 23 (A): HA 4.246 4.246 4.195 0.051 RESID 23 (A): H 7.009 7.009 8.191 -1.182 RESID 24 (V): N 120.084 120.084 117.686 2.398 RESID 24 (V): HA 4.614 4.614 4.583 0.031 RESID 24 (V): H 8.228 8.228 7.445 0.783 RESID 25 (P): HA 4.755 4.755 4.291 0.464 RESID 26 (D): N 116.823 116.823 119.229 -2.406 RESID 26 (D): HA 5.084 5.084 4.683 0.401 RESID 26 (D): H 7.790 7.790 8.453 -0.663 RESID 27 (C): N 123.015 123.015 124.442 -1.427 RESID 27 (C): HA 4.955 4.955 4.459 0.496 RESID 27 (C): H 8.561 8.561 8.438 0.123 RESID 28 (K): N 115.314 115.314 119.372 -4.058 RESID 28 (K): HA 3.517 3.517 4.965 -1.448 RESID 28 (K): H 8.139 8.139 8.150 -0.011 RESID 29 (K): N 118.227 118.227 121.416 -3.189 RESID 29 (K): HA 4.081 4.081 4.073 0.008 RESID 29 (K): H 7.727 7.727 7.954 -0.227 RESID 30 (C): N 111.351 111.351 113.942 -2.591 RESID 30 (C): HA 4.716 4.716 4.477 0.239 RESID 30 (C): H 6.391 6.391 8.157 -1.766 RESID 31 (H): N 118.380 118.380 119.267 -0.887 RESID 31 (H): HA 3.143 3.143 4.827 -1.684 RESID 31 (H): H 7.187 7.187 7.945 -0.758 RESID 32 (E): N 125.425 125.425 125.924 -0.499 RESID 32 (E): HA 3.742 3.742 4.150 -0.408 RESID 32 (E): H 7.993 7.993 8.649 -0.656 RESID 33 (K): N 114.958 114.958 119.156 -4.198 RESID 33 (K): HA 4.238 4.238 4.080 0.158 RESID 33 (K): H 8.269 8.269 8.497 -0.228 RESID 34 (G): N 107.549 107.549 104.388 3.161 RESID 34 (G): H 6.687 6.687 7.631 -0.944 RESID 35 (P): HA 0.774 0.774 3.413 -2.639 RESID 36 (G): N 108.941 108.941 110.652 -1.711 RESID 36 (G): H 3.990 3.990 7.614 -3.624 RESID 37 (K): N 117.153 117.153 119.938 -2.785 RESID 37 (K): HA 4.080 4.080 4.275 -0.195 RESID 37 (K): H 7.939 7.939 8.327 -0.388 RESID 38 (I): N 128.347 128.347 122.550 5.797 RESID 38 (I): HA 3.731 3.731 4.323 -0.592 RESID 38 (I): H 10.189 10.189 8.231 1.958 RESID 39 (E): N 130.732 130.732 127.252 3.480 RESID 39 (E): HA 4.091 4.091 4.560 -0.469 RESID 39 (E): H 8.648 8.648 8.760 -0.112 RESID 40 (G): N 113.178 113.178 113.592 -0.414 RESID 40 (G): H 9.180 9.180 8.648 0.532 RESID 41 (F): N 121.641 121.641 121.365 0.276 RESID 41 (F): HA 4.484 4.484 4.338 0.146 RESID 41 (F): H 8.009 8.009 7.956 0.053 RESID 42 (G): N 114.323 114.323 109.276 5.047 RESID 42 (G): H 5.985 5.985 6.455 -0.470 RESID 43 (K): N 122.849 122.849 121.916 0.933 RESID 43 (K): HA 2.366 2.366 3.859 -1.493 RESID 43 (K): H 8.990 8.990 8.230 0.760 RESID 44 (E): N 115.299 115.299 117.957 -2.658 RESID 44 (E): HA 3.154 3.154 4.067 -0.913 RESID 44 (E): H 8.112 8.112 8.612 -0.500 RESID 45 (M): N 117.944 117.944 117.386 0.558 RESID 45 (M): HA 3.998 3.998 4.102 -0.104 RESID 45 (M): H 7.584 7.584 7.609 -0.025 RESID 46 (A): N 121.955 121.955 122.382 -0.427 RESID 46 (A): HA 4.186 4.186 4.115 0.071 RESID 46 (A): H 7.902 7.902 7.711 0.191 RESID 47 (H): N 113.351 113.351 114.980 -1.629 RESID 47 (H): HA 2.787 2.787 4.425 -1.638 RESID 47 (H): H 7.104 7.104 7.814 -0.710 RESID 48 (G): N 109.160 109.160 106.457 2.703 RESID 48 (G): H 6.696 6.696 8.086 -1.390 RESID 49 (K): N 124.625 124.625 123.640 0.985 RESID 49 (K): HA 3.761 3.761 4.109 -0.348 RESID 49 (K): H 8.734 8.734 8.523 0.211 RESID 50 (G): N 105.576 105.576 109.649 -4.073 RESID 50 (G): H 8.456 8.456 8.487 -0.031 RESID 51 (C): N 111.492 111.492 117.633 -6.141 RESID 51 (C): HA 5.596 5.596 4.421 1.175 RESID 51 (C): H 6.733 6.733 7.843 -1.110 RESID 52 (K): N 120.106 120.106 122.356 -2.250 RESID 52 (K): HA 2.538 2.538 4.323 -1.785 RESID 52 (K): H 7.982 7.982 8.291 -0.309 RESID 53 (G): N 102.100 102.100 107.517 -5.417 RESID 53 (G): H 8.436 8.436 8.663 -0.227 RESID 54 (C): N 121.145 121.145 121.577 -0.432 RESID 54 (C): HA 4.416 4.416 4.285 0.131 RESID 54 (C): H 6.596 6.596 8.350 -1.754 RESID 55 (H): N 117.698 117.698 119.474 -1.776 RESID 55 (H): HA 3.725 3.725 4.150 -0.425 RESID 55 (H): H 5.393 5.393 8.037 -2.644 RESID 56 (E): N 117.010 117.010 118.608 -1.598 RESID 56 (E): HA 3.653 3.653 4.222 -0.569 RESID 56 (E): H 8.000 8.000 9.272 -1.272 RESID 57 (E): N 120.653 120.653 119.746 0.907 RESID 57 (E): HA 4.032 4.032 4.228 -0.196 RESID 57 (E): H 7.584 7.584 8.023 -0.439 RESID 58 (M): N 115.249 115.249 116.356 -1.107 RESID 58 (M): HA 4.404 4.404 4.463 -0.059 RESID 58 (M): H 8.807 8.807 8.352 0.455 RESID 59 (K): N 114.434 114.434 115.403 -0.969 RESID 59 (K): HA 3.736 3.736 4.197 -0.461 RESID 59 (K): H 7.700 7.700 8.539 -0.839 RESID 60 (K): N 118.674 118.674 117.426 1.248 RESID 60 (K): HA 4.315 4.315 4.354 -0.039 RESID 60 (K): H 7.631 7.631 7.960 -0.329 RESID 61 (G): N 104.053 104.053 109.226 -5.173 RESID 61 (G): H 7.600 7.600 7.968 -0.368 RESID 62 (P): HA 3.968 3.968 4.726 -0.758 RESID 63 (T): N 108.819 108.819 111.063 -2.244 RESID 63 (T): HA 4.411 4.411 4.645 -0.234 RESID 63 (T): H 8.296 8.296 9.000 -0.704 RESID 64 (K): N 124.202 124.202 120.086 4.116 RESID 64 (K): HA 5.172 5.172 4.622 0.550 RESID 64 (K): H 8.449 8.449 7.503 0.946 RESID 65 (C): N 117.905 117.905 120.261 -2.356 RESID 65 (C): HA 4.840 4.840 4.405 0.435 RESID 65 (C): H 8.751 8.751 8.898 -0.147 RESID 66 (G): N 101.931 101.931 106.029 -4.098 RESID 66 (G): H 8.859 8.859 8.674 0.185 RESID 67 (E): N 116.570 116.570 118.778 -2.208 RESID 67 (E): HA 4.173 4.173 4.584 -0.411 RESID 67 (E): H 7.711 7.711 8.177 -0.466 RESID 68 (C): N 114.622 114.622 117.527 -2.905 RESID 68 (C): HA 4.682 4.682 4.544 0.138 RESID 68 (C): H 6.445 6.445 7.527 -1.082 RESID 69 (H): N 117.976 117.976 121.096 -3.120 RESID 69 (H): HA 2.758 2.758 4.708 -1.950 RESID 69 (H): H 6.882 6.882 7.904 -1.022 RESID 70 (K): N 123.658 123.658 126.442 -2.784 RESID 70 (K): HA 4.241 4.241 4.658 -0.417 RESID 70 (K): H 7.073 7.073 7.700 -0.627 N HA C CA CB H RESID 3 (D): -2.145 0.190 ----- ----- ----- -0.971 RESID 4 (I): -7.210 -0.279 ----- ----- ----- 0.336 RESID 5 (V): 0.194 0.378 ----- ----- ----- 0.258 RESID 6 (L): 3.712 0.278 ----- ----- ----- 1.322 RESID 7 (K): 4.865 -0.274 ----- ----- ----- 0.309 RESID 8 (A): -0.815 0.398 ----- ----- ----- 0.081 RESID 9 (K): 2.784 -0.047 ----- ----- ----- 1.504 RESID 10 (N): -0.510 -0.351 ----- ----- ----- 1.042 RESID 11 (G): 3.087 ----- ----- ----- ----- -0.777 RESID 12 (D): 5.403 -0.216 ----- ----- ----- -0.426 RESID 13 (V): 1.065 -0.038 ----- ----- ----- 0.214 RESID 14 (K): 1.069 0.586 ----- ----- ----- 0.761 RESID 15 (L): 0.759 -0.134 ----- ----- ----- 1.168 RESID 16 (P): ----- 0.364 ----- ----- ----- ----- RESID 17 (H): 9.988 -2.360 ----- ----- ----- -1.905 RESID 18 (K): -0.282 -1.196 ----- ----- ----- -1.028 RESID 19 (A): 0.977 -0.596 ----- ----- ----- -0.841 RESID 20 (H): -0.733 -1.689 ----- ----- ----- -2.446 RESID 21 (Q): 0.929 -0.055 ----- ----- ----- -1.452 RESID 22 (K): -3.861 -0.276 ----- ----- ----- -1.215 RESID 23 (A): -1.982 0.051 ----- ----- ----- -1.182 RESID 24 (V): 2.398 0.031 ----- ----- ----- 0.783 RESID 25 (P): ----- 0.464 ----- ----- ----- ----- RESID 26 (D): -2.406 0.401 ----- ----- ----- -0.663 RESID 27 (C): -1.427 0.496 ----- ----- ----- 0.123 RESID 28 (K): -4.058 -1.448 ----- ----- ----- -0.011 RESID 29 (K): -3.189 0.008 ----- ----- ----- -0.227 RESID 30 (C): -2.591 0.239 ----- ----- ----- -1.766 RESID 31 (H): -0.887 -1.684 ----- ----- ----- -0.758 RESID 32 (E): -0.499 -0.408 ----- ----- ----- -0.656 RESID 33 (K): -4.198 0.158 ----- ----- ----- -0.228 RESID 34 (G): 3.161 ----- ----- ----- ----- -0.944 RESID 35 (P): ----- -2.639 ----- ----- ----- ----- RESID 36 (G): -1.711 ----- ----- ----- ----- -3.624 RESID 37 (K): -2.785 -0.195 ----- ----- ----- -0.388 RESID 38 (I): 5.797 -0.592 ----- ----- ----- 1.958 RESID 39 (E): 3.480 -0.469 ----- ----- ----- -0.112 RESID 40 (G): -0.414 ----- ----- ----- ----- 0.532 RESID 41 (F): 0.276 0.146 ----- ----- ----- 0.053 RESID 42 (G): 5.047 ----- ----- ----- ----- -0.470 RESID 43 (K): 0.933 -1.493 ----- ----- ----- 0.760 RESID 44 (E): -2.658 -0.913 ----- ----- ----- -0.500 RESID 45 (M): 0.558 -0.104 ----- ----- ----- -0.025 RESID 46 (A): -0.427 0.071 ----- ----- ----- 0.191 RESID 47 (H): -1.629 -1.638 ----- ----- ----- -0.710 RESID 48 (G): 2.703 ----- ----- ----- ----- -1.390 RESID 49 (K): 0.985 -0.348 ----- ----- ----- 0.211 RESID 50 (G): -4.073 ----- ----- ----- ----- -0.031 RESID 51 (C): -6.141 1.175 ----- ----- ----- -1.110 RESID 52 (K): -2.250 -1.785 ----- ----- ----- -0.309 RESID 53 (G): -5.417 ----- ----- ----- ----- -0.227 RESID 54 (C): -0.432 0.131 ----- ----- ----- -1.754 RESID 55 (H): -1.776 -0.425 ----- ----- ----- -2.644 RESID 56 (E): -1.598 -0.569 ----- ----- ----- -1.272 RESID 57 (E): 0.907 -0.196 ----- ----- ----- -0.439 RESID 58 (M): -1.107 -0.059 ----- ----- ----- 0.455 RESID 59 (K): -0.969 -0.461 ----- ----- ----- -0.839 RESID 60 (K): 1.248 -0.039 ----- ----- ----- -0.329 RESID 61 (G): -5.173 ----- ----- ----- ----- -0.368 RESID 62 (P): ----- -0.758 ----- ----- ----- ----- RESID 63 (T): -2.244 -0.234 ----- ----- ----- -0.704 RESID 64 (K): 4.116 0.550 ----- ----- ----- 0.946 RESID 65 (C): -2.356 0.435 ----- ----- ----- -0.147 RESID 66 (G): -4.098 ----- ----- ----- ----- 0.185 RESID 67 (E): -2.208 -0.411 ----- ----- ----- -0.466 RESID 68 (C): -2.905 0.138 ----- ----- ----- -1.082 RESID 69 (H): -3.120 -1.950 ----- ----- ----- -1.022 RESID 70 (K): -2.784 -0.417 ----- ----- ----- -0.627 DATA CS_STAT_INFO N RMS: 3.171 ppm Count: 64 Average Difference: 0.447 +/- 3.164 ppm DATA CS_STAT_INFO HA RMS: 0.828 ppm Count: 79 Average Difference: 0.352 +/- 0.754 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.056 ppm Count: 64 Average Difference: 0.389 +/- 0.989 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.814 4.814 4.463 0.351 RESID 3 (D): N 117.096 117.096 119.160 -2.064 RESID 3 (D): HA 4.773 4.773 4.597 0.176 RESID 3 (D): H 7.358 7.358 8.247 -0.889 RESID 4 (I): N 121.741 121.741 128.234 -6.493 RESID 4 (I): HA 3.950 3.950 4.308 -0.358 RESID 4 (I): H 8.157 8.157 8.014 0.143 RESID 5 (V): N 127.721 127.721 128.071 -0.350 RESID 5 (V): HA 4.333 4.333 4.116 0.217 RESID 5 (V): H 8.678 8.678 8.507 0.171 RESID 6 (L): N 133.376 133.376 128.695 4.681 RESID 6 (L): HA 4.965 4.965 4.778 0.187 RESID 6 (L): H 9.644 9.644 8.262 1.382 RESID 7 (K): N 123.987 123.987 120.158 3.829 RESID 7 (K): HA 4.295 4.295 4.417 -0.122 RESID 7 (K): H 8.600 8.600 8.410 0.190 RESID 8 (A): N 124.059 124.059 126.032 -1.973 RESID 8 (A): HA 4.885 4.885 4.597 0.288 RESID 8 (A): H 8.640 8.640 8.665 -0.025 RESID 9 (K): N 125.221 125.221 122.189 3.032 RESID 9 (K): HA 4.010 4.010 4.155 -0.145 RESID 9 (K): H 10.291 10.291 8.673 1.618 RESID 10 (N): N 114.013 114.013 116.885 -2.872 RESID 10 (N): HA 4.291 4.291 4.652 -0.361 RESID 10 (N): H 8.848 8.848 7.941 0.907 RESID 11 (G): N 110.695 110.695 107.724 2.971 RESID 11 (G): H 6.961 6.961 7.743 -0.782 RESID 12 (D): N 129.394 129.394 124.520 4.874 RESID 12 (D): HA 4.310 4.310 4.567 -0.257 RESID 12 (D): H 8.062 8.062 8.505 -0.443 RESID 13 (V): N 121.995 121.995 121.097 0.898 RESID 13 (V): HA 4.182 4.182 4.438 -0.256 RESID 13 (V): H 8.586 8.586 8.220 0.366 RESID 14 (K): N 129.052 129.052 127.423 1.629 RESID 14 (K): HA 4.757 4.757 4.129 0.628 RESID 14 (K): H 9.015 9.015 8.304 0.711 RESID 15 (L): N 128.888 128.888 127.740 1.148 RESID 15 (L): HA 4.734 4.734 4.865 -0.131 RESID 15 (L): H 9.237 9.237 8.039 1.198 RESID 16 (P): HA 4.837 4.837 4.630 0.207 RESID 17 (H): N 132.791 132.791 123.508 9.283 RESID 17 (H): HA 1.649 1.649 4.007 -2.358 RESID 17 (H): H 7.135 7.135 8.663 -1.528 RESID 18 (K): N 119.290 119.290 120.049 -0.759 RESID 18 (K): HA 2.956 2.956 4.096 -1.140 RESID 18 (K): H 7.446 7.446 8.530 -1.084 RESID 19 (A): N 120.287 120.287 121.459 -1.172 RESID 19 (A): HA 3.485 3.485 4.063 -0.578 RESID 19 (A): H 7.305 7.305 8.317 -1.012 RESID 20 (H): N 116.668 116.668 117.193 -0.525 RESID 20 (H): HA 2.573 2.573 4.266 -1.693 RESID 20 (H): H 6.618 6.618 8.813 -2.195 RESID 21 (Q): N 117.664 117.664 116.921 0.743 RESID 21 (Q): HA 4.026 4.026 4.095 -0.069 RESID 21 (Q): H 7.026 7.026 8.290 -1.264 RESID 22 (K): N 115.540 115.540 118.900 -3.360 RESID 22 (K): HA 4.013 4.013 4.252 -0.239 RESID 22 (K): H 6.749 6.749 7.840 -1.091 RESID 23 (A): N 120.162 120.162 121.485 -1.323 RESID 23 (A): HA 4.246 4.246 4.221 0.025 RESID 23 (A): H 7.009 7.009 8.454 -1.445 RESID 24 (V): N 120.084 120.084 119.313 0.771 RESID 24 (V): HA 4.614 4.614 4.468 0.146 RESID 24 (V): H 8.228 8.228 7.391 0.837 RESID 25 (P): HA 4.755 4.755 4.581 0.174 RESID 26 (D): N 116.823 116.823 119.517 -2.694 RESID 26 (D): HA 5.084 5.084 4.629 0.455 RESID 26 (D): H 7.790 7.790 8.062 -0.272 RESID 27 (C): N 123.015 123.015 124.809 -1.794 RESID 27 (C): HA 4.955 4.955 4.521 0.434 RESID 27 (C): H 8.561 8.561 8.674 -0.113 RESID 28 (K): N 115.314 115.314 120.586 -5.272 RESID 28 (K): HA 3.517 3.517 4.923 -1.406 RESID 28 (K): H 8.139 8.139 8.141 -0.002 RESID 29 (K): N 118.227 118.227 120.624 -2.397 RESID 29 (K): HA 4.081 4.081 4.064 0.017 RESID 29 (K): H 7.727 7.727 8.424 -0.697 RESID 30 (C): N 111.351 111.351 113.717 -2.366 RESID 30 (C): HA 4.716 4.716 4.458 0.258 RESID 30 (C): H 6.391 6.391 8.016 -1.625 RESID 31 (H): N 118.380 118.380 118.912 -0.532 RESID 31 (H): HA 3.143 3.143 4.827 -1.684 RESID 31 (H): H 7.187 7.187 8.023 -0.836 RESID 32 (E): N 125.425 125.425 125.983 -0.558 RESID 32 (E): HA 3.742 3.742 4.112 -0.370 RESID 32 (E): H 7.993 7.993 8.841 -0.848 RESID 33 (K): N 114.958 114.958 119.592 -4.634 RESID 33 (K): HA 4.238 4.238 4.080 0.158 RESID 33 (K): H 8.269 8.269 8.449 -0.180 RESID 34 (G): N 107.549 107.549 104.530 3.019 RESID 34 (G): H 6.687 6.687 7.606 -0.919 RESID 35 (P): HA 0.774 0.774 3.331 -2.557 RESID 36 (G): N 108.941 108.941 110.362 -1.421 RESID 36 (G): H 3.990 3.990 7.375 -3.385 RESID 37 (K): N 117.153 117.153 119.578 -2.425 RESID 37 (K): HA 4.080 4.080 4.120 -0.040 RESID 37 (K): H 7.939 7.939 8.163 -0.224 RESID 38 (I): N 128.347 128.347 121.948 6.399 RESID 38 (I): HA 3.731 3.731 4.269 -0.538 RESID 38 (I): H 10.189 10.189 8.197 1.992 RESID 39 (E): N 130.732 130.732 127.531 3.201 RESID 39 (E): HA 4.091 4.091 4.318 -0.227 RESID 39 (E): H 8.648 8.648 8.689 -0.041 RESID 40 (G): N 113.178 113.178 115.015 -1.837 RESID 40 (G): H 9.180 9.180 8.704 0.476 RESID 41 (F): N 121.641 121.641 122.329 -0.688 RESID 41 (F): HA 4.484 4.484 4.305 0.179 RESID 41 (F): H 8.009 8.009 7.956 0.053 RESID 42 (G): N 114.323 114.323 113.866 0.457 RESID 42 (G): H 5.985 5.985 7.925 -1.940 RESID 43 (K): N 122.849 122.849 119.735 3.114 RESID 43 (K): HA 2.366 2.366 4.075 -1.709 RESID 43 (K): H 8.990 8.990 7.453 1.537 RESID 44 (E): N 115.299 115.299 120.487 -5.188 RESID 44 (E): HA 3.154 3.154 3.992 -0.838 RESID 44 (E): H 8.112 8.112 8.524 -0.412 RESID 45 (M): N 117.944 117.944 117.995 -0.051 RESID 45 (M): HA 3.998 3.998 3.977 0.021 RESID 45 (M): H 7.584 7.584 8.038 -0.454 RESID 46 (A): N 121.955 121.955 120.914 1.041 RESID 46 (A): HA 4.186 4.186 4.091 0.095 RESID 46 (A): H 7.902 7.902 7.745 0.157 RESID 47 (H): N 113.351 113.351 117.307 -3.956 RESID 47 (H): HA 2.787 2.787 4.174 -1.387 RESID 47 (H): H 7.104 7.104 7.800 -0.696 RESID 48 (G): N 109.160 109.160 105.036 4.124 RESID 48 (G): H 6.696 6.696 8.045 -1.349 RESID 49 (K): N 124.625 124.625 121.907 2.718 RESID 49 (K): HA 3.761 3.761 4.024 -0.263 RESID 49 (K): H 8.734 8.734 8.514 0.220 RESID 50 (G): N 105.576 105.576 110.090 -4.514 RESID 50 (G): H 8.456 8.456 8.525 -0.069 RESID 51 (C): N 111.492 111.492 118.043 -6.551 RESID 51 (C): HA 5.596 5.596 4.372 1.224 RESID 51 (C): H 6.733 6.733 7.852 -1.119 RESID 52 (K): N 120.106 120.106 122.118 -2.012 RESID 52 (K): HA 2.538 2.538 4.316 -1.778 RESID 52 (K): H 7.982 7.982 8.815 -0.833 RESID 53 (G): N 102.100 102.100 107.343 -5.243 RESID 53 (G): H 8.436 8.436 8.535 -0.099 RESID 54 (C): N 121.145 121.145 121.438 -0.293 RESID 54 (C): HA 4.416 4.416 4.300 0.116 RESID 54 (C): H 6.596 6.596 8.342 -1.746 RESID 55 (H): N 117.698 117.698 119.467 -1.769 RESID 55 (H): HA 3.725 3.725 4.139 -0.414 RESID 55 (H): H 5.393 5.393 8.119 -2.726 RESID 56 (E): N 117.010 117.010 118.109 -1.099 RESID 56 (E): HA 3.653 3.653 4.193 -0.540 RESID 56 (E): H 8.000 8.000 9.081 -1.081 RESID 57 (E): N 120.653 120.653 119.295 1.358 RESID 57 (E): HA 4.032 4.032 4.211 -0.179 RESID 57 (E): H 7.584 7.584 8.033 -0.449 RESID 58 (M): N 115.249 115.249 117.397 -2.148 RESID 58 (M): HA 4.404 4.404 4.467 -0.063 RESID 58 (M): H 8.807 8.807 8.432 0.375 RESID 59 (K): N 114.434 114.434 117.074 -2.640 RESID 59 (K): HA 3.736 3.736 4.123 -0.387 RESID 59 (K): H 7.700 7.700 8.444 -0.744 RESID 60 (K): N 118.674 118.674 117.064 1.610 RESID 60 (K): HA 4.315 4.315 4.422 -0.107 RESID 60 (K): H 7.631 7.631 7.938 -0.307 RESID 61 (G): N 104.053 104.053 109.880 -5.827 RESID 61 (G): H 7.600 7.600 8.006 -0.406 RESID 62 (P): HA 3.968 3.968 4.628 -0.660 RESID 63 (T): N 108.819 108.819 109.869 -1.050 RESID 63 (T): HA 4.411 4.411 4.660 -0.249 RESID 63 (T): H 8.296 8.296 9.027 -0.731 RESID 64 (K): N 124.202 124.202 121.426 2.776 RESID 64 (K): HA 5.172 5.172 4.640 0.532 RESID 64 (K): H 8.449 8.449 7.513 0.936 RESID 65 (C): N 117.905 117.905 120.173 -2.268 RESID 65 (C): HA 4.840 4.840 4.398 0.442 RESID 65 (C): H 8.751 8.751 8.864 -0.113 RESID 66 (G): N 101.931 101.931 105.547 -3.616 RESID 66 (G): H 8.859 8.859 8.264 0.595 RESID 67 (E): N 116.570 116.570 118.033 -1.463 RESID 67 (E): HA 4.173 4.173 4.580 -0.407 RESID 67 (E): H 7.711 7.711 8.016 -0.305 RESID 68 (C): N 114.622 114.622 117.265 -2.643 RESID 68 (C): HA 4.682 4.682 4.545 0.137 RESID 68 (C): H 6.445 6.445 7.634 -1.189 RESID 69 (H): N 117.976 117.976 121.160 -3.184 RESID 69 (H): HA 2.758 2.758 4.897 -2.139 RESID 69 (H): H 6.882 6.882 7.913 -1.031 RESID 70 (K): N 123.658 123.658 125.938 -2.280 RESID 70 (K): HA 4.241 4.241 4.602 -0.361 RESID 70 (K): H 7.073 7.073 7.759 -0.686 N HA C CA CB H RESID 3 (D): -2.064 0.176 ----- ----- ----- -0.889 RESID 4 (I): -6.493 -0.358 ----- ----- ----- 0.143 RESID 5 (V): -0.350 0.217 ----- ----- ----- 0.171 RESID 6 (L): 4.681 0.187 ----- ----- ----- 1.382 RESID 7 (K): 3.829 -0.122 ----- ----- ----- 0.190 RESID 8 (A): -1.973 0.288 ----- ----- ----- -0.025 RESID 9 (K): 3.032 -0.145 ----- ----- ----- 1.618 RESID 10 (N): -2.872 -0.361 ----- ----- ----- 0.907 RESID 11 (G): 2.971 ----- ----- ----- ----- -0.782 RESID 12 (D): 4.874 -0.257 ----- ----- ----- -0.443 RESID 13 (V): 0.898 -0.256 ----- ----- ----- 0.366 RESID 14 (K): 1.629 0.628 ----- ----- ----- 0.711 RESID 15 (L): 1.148 -0.131 ----- ----- ----- 1.198 RESID 16 (P): ----- 0.207 ----- ----- ----- ----- RESID 17 (H): 9.283 -2.358 ----- ----- ----- -1.528 RESID 18 (K): -0.759 -1.140 ----- ----- ----- -1.084 RESID 19 (A): -1.172 -0.578 ----- ----- ----- -1.012 RESID 20 (H): -0.525 -1.693 ----- ----- ----- -2.195 RESID 21 (Q): 0.743 -0.069 ----- ----- ----- -1.264 RESID 22 (K): -3.360 -0.239 ----- ----- ----- -1.091 RESID 23 (A): -1.323 0.025 ----- ----- ----- -1.445 RESID 24 (V): 0.771 0.146 ----- ----- ----- 0.837 RESID 25 (P): ----- 0.174 ----- ----- ----- ----- RESID 26 (D): -2.694 0.455 ----- ----- ----- -0.272 RESID 27 (C): -1.794 0.434 ----- ----- ----- -0.113 RESID 28 (K): -5.272 -1.406 ----- ----- ----- -0.002 RESID 29 (K): -2.397 0.017 ----- ----- ----- -0.697 RESID 30 (C): -2.366 0.258 ----- ----- ----- -1.625 RESID 31 (H): -0.532 -1.684 ----- ----- ----- -0.836 RESID 32 (E): -0.558 -0.370 ----- ----- ----- -0.848 RESID 33 (K): -4.634 0.158 ----- ----- ----- -0.180 RESID 34 (G): 3.019 ----- ----- ----- ----- -0.919 RESID 35 (P): ----- -2.557 ----- ----- ----- ----- RESID 36 (G): -1.421 ----- ----- ----- ----- -3.385 RESID 37 (K): -2.425 -0.040 ----- ----- ----- -0.224 RESID 38 (I): 6.399 -0.538 ----- ----- ----- 1.992 RESID 39 (E): 3.201 -0.227 ----- ----- ----- -0.041 RESID 40 (G): -1.837 ----- ----- ----- ----- 0.476 RESID 41 (F): -0.688 0.179 ----- ----- ----- 0.053 RESID 42 (G): 0.457 ----- ----- ----- ----- -1.940 RESID 43 (K): 3.114 -1.709 ----- ----- ----- 1.537 RESID 44 (E): -5.188 -0.838 ----- ----- ----- -0.412 RESID 45 (M): -0.051 0.021 ----- ----- ----- -0.454 RESID 46 (A): 1.041 0.095 ----- ----- ----- 0.157 RESID 47 (H): -3.956 -1.387 ----- ----- ----- -0.696 RESID 48 (G): 4.124 ----- ----- ----- ----- -1.349 RESID 49 (K): 2.718 -0.263 ----- ----- ----- 0.220 RESID 50 (G): -4.514 ----- ----- ----- ----- -0.069 RESID 51 (C): -6.551 1.224 ----- ----- ----- -1.119 RESID 52 (K): -2.012 -1.778 ----- ----- ----- -0.833 RESID 53 (G): -5.243 ----- ----- ----- ----- -0.099 RESID 54 (C): -0.293 0.116 ----- ----- ----- -1.746 RESID 55 (H): -1.769 -0.414 ----- ----- ----- -2.726 RESID 56 (E): -1.099 -0.540 ----- ----- ----- -1.081 RESID 57 (E): 1.358 -0.179 ----- ----- ----- -0.449 RESID 58 (M): -2.148 -0.063 ----- ----- ----- 0.375 RESID 59 (K): -2.640 -0.387 ----- ----- ----- -0.744 RESID 60 (K): 1.610 -0.107 ----- ----- ----- -0.307 RESID 61 (G): -5.827 ----- ----- ----- ----- -0.406 RESID 62 (P): ----- -0.660 ----- ----- ----- ----- RESID 63 (T): -1.050 -0.249 ----- ----- ----- -0.731 RESID 64 (K): 2.776 0.532 ----- ----- ----- 0.936 RESID 65 (C): -2.268 0.442 ----- ----- ----- -0.113 RESID 66 (G): -3.616 ----- ----- ----- ----- 0.595 RESID 67 (E): -1.463 -0.407 ----- ----- ----- -0.305 RESID 68 (C): -2.643 0.137 ----- ----- ----- -1.189 RESID 69 (H): -3.184 -2.139 ----- ----- ----- -1.031 RESID 70 (K): -2.280 -0.361 ----- ----- ----- -0.686 DATA CS_STAT_INFO N RMS: 3.228 ppm Count: 64 Average Difference: 0.650 +/- 3.187 ppm DATA CS_STAT_INFO HA RMS: 0.829 ppm Count: 79 Average Difference: 0.352 +/- 0.755 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.073 ppm Count: 64 Average Difference: 0.399 +/- 1.004 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.814 4.814 4.656 0.158 RESID 3 (D): N 117.096 117.096 120.104 -3.008 RESID 3 (D): HA 4.773 4.773 4.420 0.353 RESID 3 (D): H 7.358 7.358 8.238 -0.880 RESID 4 (I): N 121.741 121.741 128.526 -6.785 RESID 4 (I): HA 3.950 3.950 4.265 -0.315 RESID 4 (I): H 8.157 8.157 7.852 0.305 RESID 5 (V): N 127.721 127.721 127.836 -0.115 RESID 5 (V): HA 4.333 4.333 4.065 0.268 RESID 5 (V): H 8.678 8.678 8.487 0.191 RESID 6 (L): N 133.376 133.376 127.693 5.683 RESID 6 (L): HA 4.965 4.965 4.563 0.402 RESID 6 (L): H 9.644 9.644 8.197 1.447 RESID 7 (K): N 123.987 123.987 120.377 3.610 RESID 7 (K): HA 4.295 4.295 4.489 -0.194 RESID 7 (K): H 8.600 8.600 8.464 0.136 RESID 8 (A): N 124.059 124.059 127.550 -3.491 RESID 8 (A): HA 4.885 4.885 4.494 0.391 RESID 8 (A): H 8.640 8.640 8.514 0.126 RESID 9 (K): N 125.221 125.221 122.778 2.443 RESID 9 (K): HA 4.010 4.010 4.199 -0.189 RESID 9 (K): H 10.291 10.291 8.733 1.558 RESID 10 (N): N 114.013 114.013 115.831 -1.818 RESID 10 (N): HA 4.291 4.291 4.662 -0.371 RESID 10 (N): H 8.848 8.848 7.929 0.919 RESID 11 (G): N 110.695 110.695 107.535 3.160 RESID 11 (G): H 6.961 6.961 7.687 -0.726 RESID 12 (D): N 129.394 129.394 124.492 4.902 RESID 12 (D): HA 4.310 4.310 4.493 -0.183 RESID 12 (D): H 8.062 8.062 8.513 -0.451 RESID 13 (V): N 121.995 121.995 121.441 0.554 RESID 13 (V): HA 4.182 4.182 4.212 -0.030 RESID 13 (V): H 8.586 8.586 8.464 0.122 RESID 14 (K): N 129.052 129.052 128.116 0.936 RESID 14 (K): HA 4.757 4.757 4.077 0.680 RESID 14 (K): H 9.015 9.015 8.239 0.776 RESID 15 (L): N 128.888 128.888 128.271 0.617 RESID 15 (L): HA 4.734 4.734 4.876 -0.142 RESID 15 (L): H 9.237 9.237 8.011 1.226 RESID 16 (P): HA 4.837 4.837 4.481 0.356 RESID 17 (H): N 132.791 132.791 122.974 9.817 RESID 17 (H): HA 1.649 1.649 3.997 -2.348 RESID 17 (H): H 7.135 7.135 9.091 -1.956 RESID 18 (K): N 119.290 119.290 120.113 -0.823 RESID 18 (K): HA 2.956 2.956 4.035 -1.079 RESID 18 (K): H 7.446 7.446 8.474 -1.028 RESID 19 (A): N 120.287 120.287 121.302 -1.015 RESID 19 (A): HA 3.485 3.485 4.072 -0.587 RESID 19 (A): H 7.305 7.305 8.309 -1.004 RESID 20 (H): N 116.668 116.668 117.285 -0.617 RESID 20 (H): HA 2.573 2.573 4.269 -1.696 RESID 20 (H): H 6.618 6.618 9.041 -2.423 RESID 21 (Q): N 117.664 117.664 116.720 0.944 RESID 21 (Q): HA 4.026 4.026 4.099 -0.073 RESID 21 (Q): H 7.026 7.026 8.457 -1.431 RESID 22 (K): N 115.540 115.540 119.407 -3.867 RESID 22 (K): HA 4.013 4.013 4.249 -0.236 RESID 22 (K): H 6.749 6.749 7.920 -1.171 RESID 23 (A): N 120.162 120.162 121.189 -1.027 RESID 23 (A): HA 4.246 4.246 4.252 -0.006 RESID 23 (A): H 7.009 7.009 8.197 -1.188 RESID 24 (V): N 120.084 120.084 118.255 1.829 RESID 24 (V): HA 4.614 4.614 4.427 0.187 RESID 24 (V): H 8.228 8.228 7.522 0.706 RESID 25 (P): HA 4.755 4.755 4.313 0.442 RESID 26 (D): N 116.823 116.823 118.342 -1.519 RESID 26 (D): HA 5.084 5.084 4.737 0.347 RESID 26 (D): H 7.790 7.790 8.044 -0.254 RESID 27 (C): N 123.015 123.015 124.336 -1.321 RESID 27 (C): HA 4.955 4.955 4.454 0.501 RESID 27 (C): H 8.561 8.561 8.573 -0.012 RESID 28 (K): N 115.314 115.314 119.927 -4.613 RESID 28 (K): HA 3.517 3.517 4.962 -1.445 RESID 28 (K): H 8.139 8.139 8.179 -0.040 RESID 29 (K): N 118.227 118.227 121.489 -3.262 RESID 29 (K): HA 4.081 4.081 4.077 0.004 RESID 29 (K): H 7.727 7.727 7.874 -0.147 RESID 30 (C): N 111.351 111.351 113.724 -2.373 RESID 30 (C): HA 4.716 4.716 4.492 0.224 RESID 30 (C): H 6.391 6.391 8.186 -1.795 RESID 31 (H): N 118.380 118.380 119.677 -1.297 RESID 31 (H): HA 3.143 3.143 4.809 -1.666 RESID 31 (H): H 7.187 7.187 7.992 -0.805 RESID 32 (E): N 125.425 125.425 126.845 -1.420 RESID 32 (E): HA 3.742 3.742 4.112 -0.370 RESID 32 (E): H 7.993 7.993 8.807 -0.814 RESID 33 (K): N 114.958 114.958 119.117 -4.159 RESID 33 (K): HA 4.238 4.238 4.082 0.156 RESID 33 (K): H 8.269 8.269 8.470 -0.201 RESID 34 (G): N 107.549 107.549 103.868 3.681 RESID 34 (G): H 6.687 6.687 7.492 -0.805 RESID 35 (P): HA 0.774 0.774 3.251 -2.477 RESID 36 (G): N 108.941 108.941 110.663 -1.722 RESID 36 (G): H 3.990 3.990 7.237 -3.247 RESID 37 (K): N 117.153 117.153 119.617 -2.464 RESID 37 (K): HA 4.080 4.080 4.180 -0.100 RESID 37 (K): H 7.939 7.939 8.178 -0.239 RESID 38 (I): N 128.347 128.347 121.686 6.661 RESID 38 (I): HA 3.731 3.731 4.295 -0.564 RESID 38 (I): H 10.189 10.189 8.226 1.963 RESID 39 (E): N 130.732 130.732 127.753 2.979 RESID 39 (E): HA 4.091 4.091 4.427 -0.336 RESID 39 (E): H 8.648 8.648 8.639 0.009 RESID 40 (G): N 113.178 113.178 113.448 -0.270 RESID 40 (G): H 9.180 9.180 8.589 0.591 RESID 41 (F): N 121.641 121.641 122.167 -0.526 RESID 41 (F): HA 4.484 4.484 4.398 0.086 RESID 41 (F): H 8.009 8.009 7.947 0.062 RESID 42 (G): N 114.323 114.323 112.562 1.761 RESID 42 (G): H 5.985 5.985 7.780 -1.795 RESID 43 (K): N 122.849 122.849 119.054 3.795 RESID 43 (K): HA 2.366 2.366 4.040 -1.674 RESID 43 (K): H 8.990 8.990 7.507 1.483 RESID 44 (E): N 115.299 115.299 120.785 -5.486 RESID 44 (E): HA 3.154 3.154 4.050 -0.896 RESID 44 (E): H 8.112 8.112 8.638 -0.526 RESID 45 (M): N 117.944 117.944 117.178 0.766 RESID 45 (M): HA 3.998 3.998 4.154 -0.156 RESID 45 (M): H 7.584 7.584 8.055 -0.471 RESID 46 (A): N 121.955 121.955 122.252 -0.297 RESID 46 (A): HA 4.186 4.186 4.078 0.108 RESID 46 (A): H 7.902 7.902 7.459 0.443 RESID 47 (H): N 113.351 113.351 114.504 -1.153 RESID 47 (H): HA 2.787 2.787 4.358 -1.571 RESID 47 (H): H 7.104 7.104 7.836 -0.732 RESID 48 (G): N 109.160 109.160 105.943 3.217 RESID 48 (G): H 6.696 6.696 7.825 -1.129 RESID 49 (K): N 124.625 124.625 123.571 1.054 RESID 49 (K): HA 3.761 3.761 4.129 -0.368 RESID 49 (K): H 8.734 8.734 8.474 0.260 RESID 50 (G): N 105.576 105.576 110.865 -5.289 RESID 50 (G): H 8.456 8.456 8.455 0.001 RESID 51 (C): N 111.492 111.492 117.668 -6.176 RESID 51 (C): HA 5.596 5.596 4.443 1.153 RESID 51 (C): H 6.733 6.733 7.805 -1.072 RESID 52 (K): N 120.106 120.106 122.348 -2.242 RESID 52 (K): HA 2.538 2.538 4.321 -1.783 RESID 52 (K): H 7.982 7.982 8.283 -0.301 RESID 53 (G): N 102.100 102.100 107.515 -5.415 RESID 53 (G): H 8.436 8.436 8.622 -0.186 RESID 54 (C): N 121.145 121.145 121.599 -0.454 RESID 54 (C): HA 4.416 4.416 4.297 0.119 RESID 54 (C): H 6.596 6.596 8.334 -1.738 RESID 55 (H): N 117.698 117.698 119.493 -1.795 RESID 55 (H): HA 3.725 3.725 4.141 -0.416 RESID 55 (H): H 5.393 5.393 8.124 -2.731 RESID 56 (E): N 117.010 117.010 118.622 -1.612 RESID 56 (E): HA 3.653 3.653 4.221 -0.568 RESID 56 (E): H 8.000 8.000 9.267 -1.267 RESID 57 (E): N 120.653 120.653 119.832 0.821 RESID 57 (E): HA 4.032 4.032 4.220 -0.188 RESID 57 (E): H 7.584 7.584 8.004 -0.420 RESID 58 (M): N 115.249 115.249 117.438 -2.189 RESID 58 (M): HA 4.404 4.404 4.440 -0.036 RESID 58 (M): H 8.807 8.807 8.513 0.294 RESID 59 (K): N 114.434 114.434 115.102 -0.668 RESID 59 (K): HA 3.736 3.736 4.123 -0.387 RESID 59 (K): H 7.700 7.700 8.553 -0.853 RESID 60 (K): N 118.674 118.674 117.276 1.398 RESID 60 (K): HA 4.315 4.315 4.359 -0.044 RESID 60 (K): H 7.631 7.631 7.948 -0.317 RESID 61 (G): N 104.053 104.053 109.340 -5.287 RESID 61 (G): H 7.600 7.600 7.981 -0.381 RESID 62 (P): HA 3.968 3.968 4.704 -0.736 RESID 63 (T): N 108.819 108.819 112.178 -3.359 RESID 63 (T): HA 4.411 4.411 4.650 -0.239 RESID 63 (T): H 8.296 8.296 9.082 -0.786 RESID 64 (K): N 124.202 124.202 119.846 4.356 RESID 64 (K): HA 5.172 5.172 4.651 0.521 RESID 64 (K): H 8.449 8.449 7.678 0.771 RESID 65 (C): N 117.905 117.905 120.344 -2.439 RESID 65 (C): HA 4.840 4.840 4.406 0.434 RESID 65 (C): H 8.751 8.751 8.903 -0.152 RESID 66 (G): N 101.931 101.931 106.031 -4.100 RESID 66 (G): H 8.859 8.859 8.683 0.176 RESID 67 (E): N 116.570 116.570 118.915 -2.345 RESID 67 (E): HA 4.173 4.173 4.490 -0.317 RESID 67 (E): H 7.711 7.711 8.214 -0.503 RESID 68 (C): N 114.622 114.622 117.317 -2.695 RESID 68 (C): HA 4.682 4.682 4.529 0.153 RESID 68 (C): H 6.445 6.445 7.576 -1.131 RESID 69 (H): N 117.976 117.976 121.350 -3.374 RESID 69 (H): HA 2.758 2.758 4.744 -1.986 RESID 69 (H): H 6.882 6.882 7.986 -1.104 RESID 70 (K): N 123.658 123.658 125.951 -2.293 RESID 70 (K): HA 4.241 4.241 4.632 -0.391 RESID 70 (K): H 7.073 7.073 7.577 -0.504 N HA C CA CB H RESID 3 (D): -3.008 0.353 ----- ----- ----- -0.880 RESID 4 (I): -6.785 -0.315 ----- ----- ----- 0.305 RESID 5 (V): -0.115 0.268 ----- ----- ----- 0.191 RESID 6 (L): 5.683 0.402 ----- ----- ----- 1.447 RESID 7 (K): 3.610 -0.194 ----- ----- ----- 0.136 RESID 8 (A): -3.491 0.391 ----- ----- ----- 0.126 RESID 9 (K): 2.443 -0.189 ----- ----- ----- 1.558 RESID 10 (N): -1.818 -0.371 ----- ----- ----- 0.919 RESID 11 (G): 3.160 ----- ----- ----- ----- -0.726 RESID 12 (D): 4.902 -0.183 ----- ----- ----- -0.451 RESID 13 (V): 0.554 -0.030 ----- ----- ----- 0.122 RESID 14 (K): 0.936 0.680 ----- ----- ----- 0.776 RESID 15 (L): 0.617 -0.142 ----- ----- ----- 1.226 RESID 16 (P): ----- 0.356 ----- ----- ----- ----- RESID 17 (H): 9.817 -2.348 ----- ----- ----- -1.956 RESID 18 (K): -0.823 -1.079 ----- ----- ----- -1.028 RESID 19 (A): -1.015 -0.587 ----- ----- ----- -1.004 RESID 20 (H): -0.617 -1.696 ----- ----- ----- -2.423 RESID 21 (Q): 0.944 -0.073 ----- ----- ----- -1.431 RESID 22 (K): -3.867 -0.236 ----- ----- ----- -1.171 RESID 23 (A): -1.027 -0.006 ----- ----- ----- -1.188 RESID 24 (V): 1.829 0.187 ----- ----- ----- 0.706 RESID 25 (P): ----- 0.442 ----- ----- ----- ----- RESID 26 (D): -1.519 0.347 ----- ----- ----- -0.254 RESID 27 (C): -1.321 0.501 ----- ----- ----- -0.012 RESID 28 (K): -4.613 -1.445 ----- ----- ----- -0.040 RESID 29 (K): -3.262 0.004 ----- ----- ----- -0.147 RESID 30 (C): -2.373 0.224 ----- ----- ----- -1.795 RESID 31 (H): -1.297 -1.666 ----- ----- ----- -0.805 RESID 32 (E): -1.420 -0.370 ----- ----- ----- -0.814 RESID 33 (K): -4.159 0.156 ----- ----- ----- -0.201 RESID 34 (G): 3.681 ----- ----- ----- ----- -0.805 RESID 35 (P): ----- -2.477 ----- ----- ----- ----- RESID 36 (G): -1.722 ----- ----- ----- ----- -3.247 RESID 37 (K): -2.464 -0.100 ----- ----- ----- -0.239 RESID 38 (I): 6.661 -0.564 ----- ----- ----- 1.963 RESID 39 (E): 2.979 -0.336 ----- ----- ----- 0.009 RESID 40 (G): -0.270 ----- ----- ----- ----- 0.591 RESID 41 (F): -0.526 0.086 ----- ----- ----- 0.062 RESID 42 (G): 1.761 ----- ----- ----- ----- -1.795 RESID 43 (K): 3.795 -1.674 ----- ----- ----- 1.483 RESID 44 (E): -5.486 -0.896 ----- ----- ----- -0.526 RESID 45 (M): 0.766 -0.156 ----- ----- ----- -0.471 RESID 46 (A): -0.297 0.108 ----- ----- ----- 0.443 RESID 47 (H): -1.153 -1.571 ----- ----- ----- -0.732 RESID 48 (G): 3.217 ----- ----- ----- ----- -1.129 RESID 49 (K): 1.054 -0.368 ----- ----- ----- 0.260 RESID 50 (G): -5.289 ----- ----- ----- ----- 0.001 RESID 51 (C): -6.176 1.153 ----- ----- ----- -1.072 RESID 52 (K): -2.242 -1.783 ----- ----- ----- -0.301 RESID 53 (G): -5.415 ----- ----- ----- ----- -0.186 RESID 54 (C): -0.454 0.119 ----- ----- ----- -1.738 RESID 55 (H): -1.795 -0.416 ----- ----- ----- -2.731 RESID 56 (E): -1.612 -0.568 ----- ----- ----- -1.267 RESID 57 (E): 0.821 -0.188 ----- ----- ----- -0.420 RESID 58 (M): -2.189 -0.036 ----- ----- ----- 0.294 RESID 59 (K): -0.668 -0.387 ----- ----- ----- -0.853 RESID 60 (K): 1.398 -0.044 ----- ----- ----- -0.317 RESID 61 (G): -5.287 ----- ----- ----- ----- -0.381 RESID 62 (P): ----- -0.736 ----- ----- ----- ----- RESID 63 (T): -3.359 -0.239 ----- ----- ----- -0.786 RESID 64 (K): 4.356 0.521 ----- ----- ----- 0.771 RESID 65 (C): -2.439 0.434 ----- ----- ----- -0.152 RESID 66 (G): -4.100 ----- ----- ----- ----- 0.176 RESID 67 (E): -2.345 -0.317 ----- ----- ----- -0.503 RESID 68 (C): -2.695 0.153 ----- ----- ----- -1.131 RESID 69 (H): -3.374 -1.986 ----- ----- ----- -1.104 RESID 70 (K): -2.293 -0.391 ----- ----- ----- -0.504 DATA CS_STAT_INFO N RMS: 3.309 ppm Count: 64 Average Difference: 0.644 +/- 3.271 ppm DATA CS_STAT_INFO HA RMS: 0.824 ppm Count: 79 Average Difference: 0.346 +/- 0.753 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.070 ppm Count: 64 Average Difference: 0.393 +/- 1.003 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.814 4.814 4.447 0.367 RESID 3 (D): N 117.096 117.096 119.437 -2.341 RESID 3 (D): HA 4.773 4.773 4.421 0.352 RESID 3 (D): H 7.358 7.358 8.315 -0.957 RESID 4 (I): N 121.741 121.741 129.067 -7.326 RESID 4 (I): HA 3.950 3.950 4.202 -0.252 RESID 4 (I): H 8.157 8.157 7.759 0.398 RESID 5 (V): N 127.721 127.721 127.947 -0.226 RESID 5 (V): HA 4.333 4.333 4.080 0.253 RESID 5 (V): H 8.678 8.678 8.390 0.288 RESID 6 (L): N 133.376 133.376 128.631 4.745 RESID 6 (L): HA 4.965 4.965 4.553 0.412 RESID 6 (L): H 9.644 9.644 8.189 1.455 RESID 7 (K): N 123.987 123.987 122.179 1.808 RESID 7 (K): HA 4.295 4.295 4.311 -0.016 RESID 7 (K): H 8.600 8.600 8.514 0.086 RESID 8 (A): N 124.059 124.059 127.710 -3.651 RESID 8 (A): HA 4.885 4.885 4.635 0.250 RESID 8 (A): H 8.640 8.640 8.508 0.132 RESID 9 (K): N 125.221 125.221 122.505 2.716 RESID 9 (K): HA 4.010 4.010 4.162 -0.152 RESID 9 (K): H 10.291 10.291 8.692 1.599 RESID 10 (N): N 114.013 114.013 116.828 -2.815 RESID 10 (N): HA 4.291 4.291 4.642 -0.351 RESID 10 (N): H 8.848 8.848 7.970 0.878 RESID 11 (G): N 110.695 110.695 107.653 3.042 RESID 11 (G): H 6.961 6.961 7.728 -0.767 RESID 12 (D): N 129.394 129.394 125.010 4.384 RESID 12 (D): HA 4.310 4.310 4.672 -0.362 RESID 12 (D): H 8.062 8.062 8.505 -0.443 RESID 13 (V): N 121.995 121.995 120.988 1.007 RESID 13 (V): HA 4.182 4.182 4.413 -0.231 RESID 13 (V): H 8.586 8.586 8.197 0.389 RESID 14 (K): N 129.052 129.052 127.376 1.676 RESID 14 (K): HA 4.757 4.757 4.059 0.698 RESID 14 (K): H 9.015 9.015 8.243 0.772 RESID 15 (L): N 128.888 128.888 128.315 0.573 RESID 15 (L): HA 4.734 4.734 4.880 -0.146 RESID 15 (L): H 9.237 9.237 8.007 1.230 RESID 16 (P): HA 4.837 4.837 4.462 0.375 RESID 17 (H): N 132.791 132.791 122.754 10.037 RESID 17 (H): HA 1.649 1.649 3.990 -2.341 RESID 17 (H): H 7.135 7.135 9.042 -1.907 RESID 18 (K): N 119.290 119.290 119.659 -0.369 RESID 18 (K): HA 2.956 2.956 4.173 -1.217 RESID 18 (K): H 7.446 7.446 8.455 -1.009 RESID 19 (A): N 120.287 120.287 118.770 1.517 RESID 19 (A): HA 3.485 3.485 4.116 -0.631 RESID 19 (A): H 7.305 7.305 8.040 -0.735 RESID 20 (H): N 116.668 116.668 117.519 -0.851 RESID 20 (H): HA 2.573 2.573 4.252 -1.679 RESID 20 (H): H 6.618 6.618 9.135 -2.517 RESID 21 (Q): N 117.664 117.664 116.479 1.185 RESID 21 (Q): HA 4.026 4.026 4.086 -0.060 RESID 21 (Q): H 7.026 7.026 8.408 -1.382 RESID 22 (K): N 115.540 115.540 118.939 -3.399 RESID 22 (K): HA 4.013 4.013 4.285 -0.272 RESID 22 (K): H 6.749 6.749 7.916 -1.167 RESID 23 (A): N 120.162 120.162 122.126 -1.964 RESID 23 (A): HA 4.246 4.246 4.205 0.041 RESID 23 (A): H 7.009 7.009 8.097 -1.088 RESID 24 (V): N 120.084 120.084 119.152 0.932 RESID 24 (V): HA 4.614 4.614 4.462 0.152 RESID 24 (V): H 8.228 8.228 7.646 0.582 RESID 25 (P): HA 4.755 4.755 4.547 0.208 RESID 26 (D): N 116.823 116.823 119.705 -2.882 RESID 26 (D): HA 5.084 5.084 4.702 0.382 RESID 26 (D): H 7.790 7.790 8.488 -0.698 RESID 27 (C): N 123.015 123.015 123.168 -0.153 RESID 27 (C): HA 4.955 4.955 4.466 0.489 RESID 27 (C): H 8.561 8.561 8.768 -0.207 RESID 28 (K): N 115.314 115.314 119.532 -4.218 RESID 28 (K): HA 3.517 3.517 4.963 -1.446 RESID 28 (K): H 8.139 8.139 8.291 -0.152 RESID 29 (K): N 118.227 118.227 121.411 -3.184 RESID 29 (K): HA 4.081 4.081 4.065 0.016 RESID 29 (K): H 7.727 7.727 7.935 -0.208 RESID 30 (C): N 111.351 111.351 113.909 -2.558 RESID 30 (C): HA 4.716 4.716 4.500 0.216 RESID 30 (C): H 6.391 6.391 8.087 -1.696 RESID 31 (H): N 118.380 118.380 119.311 -0.931 RESID 31 (H): HA 3.143 3.143 4.857 -1.714 RESID 31 (H): H 7.187 7.187 7.960 -0.773 RESID 32 (E): N 125.425 125.425 127.249 -1.824 RESID 32 (E): HA 3.742 3.742 4.117 -0.375 RESID 32 (E): H 7.993 7.993 8.729 -0.736 RESID 33 (K): N 114.958 114.958 121.174 -6.216 RESID 33 (K): HA 4.238 4.238 4.088 0.150 RESID 33 (K): H 8.269 8.269 8.534 -0.265 RESID 34 (G): N 107.549 107.549 103.620 3.929 RESID 34 (G): H 6.687 6.687 7.510 -0.823 RESID 35 (P): HA 0.774 0.774 3.407 -2.633 RESID 36 (G): N 108.941 108.941 109.801 -0.860 RESID 36 (G): H 3.990 3.990 7.471 -3.481 RESID 37 (K): N 117.153 117.153 119.596 -2.443 RESID 37 (K): HA 4.080 4.080 4.115 -0.035 RESID 37 (K): H 7.939 7.939 8.195 -0.256 RESID 38 (I): N 128.347 128.347 122.872 5.475 RESID 38 (I): HA 3.731 3.731 4.267 -0.536 RESID 38 (I): H 10.189 10.189 8.286 1.903 RESID 39 (E): N 130.732 130.732 127.649 3.083 RESID 39 (E): HA 4.091 4.091 4.378 -0.287 RESID 39 (E): H 8.648 8.648 8.685 -0.037 RESID 40 (G): N 113.178 113.178 112.765 0.413 RESID 40 (G): H 9.180 9.180 8.822 0.358 RESID 41 (F): N 121.641 121.641 123.132 -1.491 RESID 41 (F): HA 4.484 4.484 4.372 0.112 RESID 41 (F): H 8.009 8.009 8.160 -0.151 RESID 42 (G): N 114.323 114.323 114.182 0.141 RESID 42 (G): H 5.985 5.985 8.193 -2.208 RESID 43 (K): N 122.849 122.849 120.149 2.700 RESID 43 (K): HA 2.366 2.366 4.087 -1.721 RESID 43 (K): H 8.990 8.990 7.501 1.489 RESID 44 (E): N 115.299 115.299 120.270 -4.971 RESID 44 (E): HA 3.154 3.154 4.015 -0.861 RESID 44 (E): H 8.112 8.112 8.606 -0.494 RESID 45 (M): N 117.944 117.944 117.361 0.583 RESID 45 (M): HA 3.998 3.998 4.130 -0.132 RESID 45 (M): H 7.584 7.584 8.012 -0.428 RESID 46 (A): N 121.955 121.955 122.263 -0.308 RESID 46 (A): HA 4.186 4.186 4.031 0.155 RESID 46 (A): H 7.902 7.902 7.379 0.523 RESID 47 (H): N 113.351 113.351 114.630 -1.279 RESID 47 (H): HA 2.787 2.787 4.365 -1.578 RESID 47 (H): H 7.104 7.104 7.969 -0.865 RESID 48 (G): N 109.160 109.160 106.666 2.494 RESID 48 (G): H 6.696 6.696 7.838 -1.142 RESID 49 (K): N 124.625 124.625 123.522 1.103 RESID 49 (K): HA 3.761 3.761 4.086 -0.325 RESID 49 (K): H 8.734 8.734 8.540 0.194 RESID 50 (G): N 105.576 105.576 109.856 -4.280 RESID 50 (G): H 8.456 8.456 8.560 -0.104 RESID 51 (C): N 111.492 111.492 117.608 -6.116 RESID 51 (C): HA 5.596 5.596 4.446 1.150 RESID 51 (C): H 6.733 6.733 7.750 -1.017 RESID 52 (K): N 120.106 120.106 122.356 -2.250 RESID 52 (K): HA 2.538 2.538 4.340 -1.802 RESID 52 (K): H 7.982 7.982 8.407 -0.425 RESID 53 (G): N 102.100 102.100 107.511 -5.411 RESID 53 (G): H 8.436 8.436 8.770 -0.334 RESID 54 (C): N 121.145 121.145 121.772 -0.627 RESID 54 (C): HA 4.416 4.416 4.295 0.121 RESID 54 (C): H 6.596 6.596 8.363 -1.767 RESID 55 (H): N 117.698 117.698 119.421 -1.723 RESID 55 (H): HA 3.725 3.725 4.151 -0.426 RESID 55 (H): H 5.393 5.393 8.027 -2.634 RESID 56 (E): N 117.010 117.010 118.623 -1.613 RESID 56 (E): HA 3.653 3.653 4.254 -0.601 RESID 56 (E): H 8.000 8.000 9.278 -1.278 RESID 57 (E): N 120.653 120.653 119.565 1.088 RESID 57 (E): HA 4.032 4.032 4.208 -0.176 RESID 57 (E): H 7.584 7.584 8.126 -0.542 RESID 58 (M): N 115.249 115.249 116.508 -1.259 RESID 58 (M): HA 4.404 4.404 4.508 -0.104 RESID 58 (M): H 8.807 8.807 8.315 0.492 RESID 59 (K): N 114.434 114.434 117.035 -2.601 RESID 59 (K): HA 3.736 3.736 4.095 -0.359 RESID 59 (K): H 7.700 7.700 8.491 -0.791 RESID 60 (K): N 118.674 118.674 116.419 2.255 RESID 60 (K): HA 4.315 4.315 4.397 -0.082 RESID 60 (K): H 7.631 7.631 7.962 -0.331 RESID 61 (G): N 104.053 104.053 109.785 -5.732 RESID 61 (G): H 7.600 7.600 7.987 -0.387 RESID 62 (P): HA 3.968 3.968 4.732 -0.764 RESID 63 (T): N 108.819 108.819 112.720 -3.901 RESID 63 (T): HA 4.411 4.411 4.623 -0.212 RESID 63 (T): H 8.296 8.296 8.608 -0.312 RESID 64 (K): N 124.202 124.202 120.481 3.721 RESID 64 (K): HA 5.172 5.172 4.661 0.511 RESID 64 (K): H 8.449 8.449 7.748 0.701 RESID 65 (C): N 117.905 117.905 120.360 -2.455 RESID 65 (C): HA 4.840 4.840 4.413 0.427 RESID 65 (C): H 8.751 8.751 8.870 -0.119 RESID 66 (G): N 101.931 101.931 105.395 -3.464 RESID 66 (G): H 8.859 8.859 8.327 0.532 RESID 67 (E): N 116.570 116.570 118.083 -1.513 RESID 67 (E): HA 4.173 4.173 4.658 -0.485 RESID 67 (E): H 7.711 7.711 8.064 -0.353 RESID 68 (C): N 114.622 114.622 116.392 -1.770 RESID 68 (C): HA 4.682 4.682 4.598 0.084 RESID 68 (C): H 6.445 6.445 7.454 -1.009 RESID 69 (H): N 117.976 117.976 121.318 -3.342 RESID 69 (H): HA 2.758 2.758 4.907 -2.149 RESID 69 (H): H 6.882 6.882 7.947 -1.065 RESID 70 (K): N 123.658 123.658 125.935 -2.277 RESID 70 (K): HA 4.241 4.241 4.593 -0.352 RESID 70 (K): H 7.073 7.073 7.734 -0.661 N HA C CA CB H RESID 3 (D): -2.341 0.352 ----- ----- ----- -0.957 RESID 4 (I): -7.326 -0.252 ----- ----- ----- 0.398 RESID 5 (V): -0.226 0.253 ----- ----- ----- 0.288 RESID 6 (L): 4.745 0.412 ----- ----- ----- 1.455 RESID 7 (K): 1.808 -0.016 ----- ----- ----- 0.086 RESID 8 (A): -3.651 0.250 ----- ----- ----- 0.132 RESID 9 (K): 2.716 -0.152 ----- ----- ----- 1.599 RESID 10 (N): -2.815 -0.351 ----- ----- ----- 0.878 RESID 11 (G): 3.042 ----- ----- ----- ----- -0.767 RESID 12 (D): 4.384 -0.362 ----- ----- ----- -0.443 RESID 13 (V): 1.007 -0.231 ----- ----- ----- 0.389 RESID 14 (K): 1.676 0.698 ----- ----- ----- 0.772 RESID 15 (L): 0.573 -0.146 ----- ----- ----- 1.230 RESID 16 (P): ----- 0.375 ----- ----- ----- ----- RESID 17 (H): 10.037 -2.341 ----- ----- ----- -1.907 RESID 18 (K): -0.369 -1.217 ----- ----- ----- -1.009 RESID 19 (A): 1.517 -0.631 ----- ----- ----- -0.735 RESID 20 (H): -0.851 -1.679 ----- ----- ----- -2.517 RESID 21 (Q): 1.185 -0.060 ----- ----- ----- -1.382 RESID 22 (K): -3.399 -0.272 ----- ----- ----- -1.167 RESID 23 (A): -1.964 0.041 ----- ----- ----- -1.088 RESID 24 (V): 0.932 0.152 ----- ----- ----- 0.582 RESID 25 (P): ----- 0.208 ----- ----- ----- ----- RESID 26 (D): -2.882 0.382 ----- ----- ----- -0.698 RESID 27 (C): -0.153 0.489 ----- ----- ----- -0.207 RESID 28 (K): -4.218 -1.446 ----- ----- ----- -0.152 RESID 29 (K): -3.184 0.016 ----- ----- ----- -0.208 RESID 30 (C): -2.558 0.216 ----- ----- ----- -1.696 RESID 31 (H): -0.931 -1.714 ----- ----- ----- -0.773 RESID 32 (E): -1.824 -0.375 ----- ----- ----- -0.736 RESID 33 (K): -6.216 0.150 ----- ----- ----- -0.265 RESID 34 (G): 3.929 ----- ----- ----- ----- -0.823 RESID 35 (P): ----- -2.633 ----- ----- ----- ----- RESID 36 (G): -0.860 ----- ----- ----- ----- -3.481 RESID 37 (K): -2.443 -0.035 ----- ----- ----- -0.256 RESID 38 (I): 5.475 -0.536 ----- ----- ----- 1.903 RESID 39 (E): 3.083 -0.287 ----- ----- ----- -0.037 RESID 40 (G): 0.413 ----- ----- ----- ----- 0.358 RESID 41 (F): -1.491 0.112 ----- ----- ----- -0.151 RESID 42 (G): 0.141 ----- ----- ----- ----- -2.208 RESID 43 (K): 2.700 -1.721 ----- ----- ----- 1.489 RESID 44 (E): -4.971 -0.861 ----- ----- ----- -0.494 RESID 45 (M): 0.583 -0.132 ----- ----- ----- -0.428 RESID 46 (A): -0.308 0.155 ----- ----- ----- 0.523 RESID 47 (H): -1.279 -1.578 ----- ----- ----- -0.865 RESID 48 (G): 2.494 ----- ----- ----- ----- -1.142 RESID 49 (K): 1.103 -0.325 ----- ----- ----- 0.194 RESID 50 (G): -4.280 ----- ----- ----- ----- -0.104 RESID 51 (C): -6.116 1.150 ----- ----- ----- -1.017 RESID 52 (K): -2.250 -1.802 ----- ----- ----- -0.425 RESID 53 (G): -5.411 ----- ----- ----- ----- -0.334 RESID 54 (C): -0.627 0.121 ----- ----- ----- -1.767 RESID 55 (H): -1.723 -0.426 ----- ----- ----- -2.634 RESID 56 (E): -1.613 -0.601 ----- ----- ----- -1.278 RESID 57 (E): 1.088 -0.176 ----- ----- ----- -0.542 RESID 58 (M): -1.259 -0.104 ----- ----- ----- 0.492 RESID 59 (K): -2.601 -0.359 ----- ----- ----- -0.791 RESID 60 (K): 2.255 -0.082 ----- ----- ----- -0.331 RESID 61 (G): -5.732 ----- ----- ----- ----- -0.387 RESID 62 (P): ----- -0.764 ----- ----- ----- ----- RESID 63 (T): -3.901 -0.212 ----- ----- ----- -0.312 RESID 64 (K): 3.721 0.511 ----- ----- ----- 0.701 RESID 65 (C): -2.455 0.427 ----- ----- ----- -0.119 RESID 66 (G): -3.464 ----- ----- ----- ----- 0.532 RESID 67 (E): -1.513 -0.485 ----- ----- ----- -0.353 RESID 68 (C): -1.770 0.084 ----- ----- ----- -1.009 RESID 69 (H): -3.342 -2.149 ----- ----- ----- -1.065 RESID 70 (K): -2.277 -0.352 ----- ----- ----- -0.661 DATA CS_STAT_INFO N RMS: 3.239 ppm Count: 64 Average Difference: 0.719 +/- 3.183 ppm DATA CS_STAT_INFO HA RMS: 0.844 ppm Count: 79 Average Difference: 0.356 +/- 0.770 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.084 ppm Count: 64 Average Difference: 0.402 +/- 1.015 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.814 4.814 4.447 0.367 RESID 3 (D): N 117.096 117.096 119.086 -1.990 RESID 3 (D): HA 4.773 4.773 4.578 0.195 RESID 3 (D): H 7.358 7.358 8.309 -0.951 RESID 4 (I): N 121.741 121.741 128.648 -6.907 RESID 4 (I): HA 3.950 3.950 4.240 -0.290 RESID 4 (I): H 8.157 8.157 7.828 0.329 RESID 5 (V): N 127.721 127.721 127.762 -0.041 RESID 5 (V): HA 4.333 4.333 3.996 0.337 RESID 5 (V): H 8.678 8.678 8.375 0.303 RESID 6 (L): N 133.376 133.376 128.020 5.356 RESID 6 (L): HA 4.965 4.965 4.596 0.369 RESID 6 (L): H 9.644 9.644 8.176 1.468 RESID 7 (K): N 123.987 123.987 121.465 2.522 RESID 7 (K): HA 4.295 4.295 4.382 -0.087 RESID 7 (K): H 8.600 8.600 8.484 0.116 RESID 8 (A): N 124.059 124.059 127.868 -3.809 RESID 8 (A): HA 4.885 4.885 4.597 0.288 RESID 8 (A): H 8.640 8.640 8.603 0.037 RESID 9 (K): N 125.221 125.221 122.214 3.007 RESID 9 (K): HA 4.010 4.010 4.174 -0.164 RESID 9 (K): H 10.291 10.291 8.681 1.610 RESID 10 (N): N 114.013 114.013 117.135 -3.122 RESID 10 (N): HA 4.291 4.291 4.657 -0.366 RESID 10 (N): H 8.848 8.848 7.963 0.885 RESID 11 (G): N 110.695 110.695 107.635 3.060 RESID 11 (G): H 6.961 6.961 7.694 -0.733 RESID 12 (D): N 129.394 129.394 124.127 5.267 RESID 12 (D): HA 4.310 4.310 4.643 -0.333 RESID 12 (D): H 8.062 8.062 8.493 -0.431 RESID 13 (V): N 121.995 121.995 122.108 -0.113 RESID 13 (V): HA 4.182 4.182 4.396 -0.214 RESID 13 (V): H 8.586 8.586 8.253 0.333 RESID 14 (K): N 129.052 129.052 127.037 2.015 RESID 14 (K): HA 4.757 4.757 4.152 0.605 RESID 14 (K): H 9.015 9.015 8.231 0.784 RESID 15 (L): N 128.888 128.888 128.225 0.663 RESID 15 (L): HA 4.734 4.734 4.866 -0.132 RESID 15 (L): H 9.237 9.237 7.977 1.260 RESID 16 (P): HA 4.837 4.837 4.473 0.364 RESID 17 (H): N 132.791 132.791 123.012 9.779 RESID 17 (H): HA 1.649 1.649 4.006 -2.357 RESID 17 (H): H 7.135 7.135 9.002 -1.867 RESID 18 (K): N 119.290 119.290 119.641 -0.351 RESID 18 (K): HA 2.956 2.956 4.166 -1.210 RESID 18 (K): H 7.446 7.446 8.463 -1.017 RESID 19 (A): N 120.287 120.287 119.452 0.835 RESID 19 (A): HA 3.485 3.485 4.069 -0.584 RESID 19 (A): H 7.305 7.305 8.231 -0.926 RESID 20 (H): N 116.668 116.668 117.316 -0.648 RESID 20 (H): HA 2.573 2.573 4.253 -1.680 RESID 20 (H): H 6.618 6.618 9.059 -2.441 RESID 21 (Q): N 117.664 117.664 116.962 0.702 RESID 21 (Q): HA 4.026 4.026 4.085 -0.059 RESID 21 (Q): H 7.026 7.026 8.379 -1.353 RESID 22 (K): N 115.540 115.540 117.964 -2.424 RESID 22 (K): HA 4.013 4.013 4.277 -0.264 RESID 22 (K): H 6.749 6.749 7.785 -1.036 RESID 23 (A): N 120.162 120.162 121.434 -1.272 RESID 23 (A): HA 4.246 4.246 4.295 -0.049 RESID 23 (A): H 7.009 7.009 8.117 -1.108 RESID 24 (V): N 120.084 120.084 119.791 0.293 RESID 24 (V): HA 4.614 4.614 4.574 0.040 RESID 24 (V): H 8.228 8.228 7.545 0.683 RESID 25 (P): HA 4.755 4.755 4.538 0.217 RESID 26 (D): N 116.823 116.823 119.189 -2.366 RESID 26 (D): HA 5.084 5.084 4.666 0.418 RESID 26 (D): H 7.790 7.790 8.800 -1.010 RESID 27 (C): N 123.015 123.015 123.278 -0.263 RESID 27 (C): HA 4.955 4.955 4.503 0.452 RESID 27 (C): H 8.561 8.561 8.786 -0.225 RESID 28 (K): N 115.314 115.314 119.657 -4.343 RESID 28 (K): HA 3.517 3.517 4.949 -1.432 RESID 28 (K): H 8.139 8.139 8.275 -0.136 RESID 29 (K): N 118.227 118.227 121.495 -3.268 RESID 29 (K): HA 4.081 4.081 4.074 0.007 RESID 29 (K): H 7.727 7.727 7.880 -0.153 RESID 30 (C): N 111.351 111.351 114.028 -2.677 RESID 30 (C): HA 4.716 4.716 4.508 0.208 RESID 30 (C): H 6.391 6.391 8.142 -1.751 RESID 31 (H): N 118.380 118.380 119.429 -1.049 RESID 31 (H): HA 3.143 3.143 4.837 -1.694 RESID 31 (H): H 7.187 7.187 7.916 -0.729 RESID 32 (E): N 125.425 125.425 127.580 -2.155 RESID 32 (E): HA 3.742 3.742 4.105 -0.363 RESID 32 (E): H 7.993 7.993 8.810 -0.817 RESID 33 (K): N 114.958 114.958 119.300 -4.342 RESID 33 (K): HA 4.238 4.238 4.067 0.171 RESID 33 (K): H 8.269 8.269 8.528 -0.259 RESID 34 (G): N 107.549 107.549 104.023 3.526 RESID 34 (G): H 6.687 6.687 7.480 -0.793 RESID 35 (P): HA 0.774 0.774 3.365 -2.591 RESID 36 (G): N 108.941 108.941 110.022 -1.081 RESID 36 (G): H 3.990 3.990 7.388 -3.398 RESID 37 (K): N 117.153 117.153 119.799 -2.646 RESID 37 (K): HA 4.080 4.080 4.312 -0.232 RESID 37 (K): H 7.939 7.939 8.332 -0.393 RESID 38 (I): N 128.347 128.347 122.181 6.166 RESID 38 (I): HA 3.731 3.731 4.321 -0.590 RESID 38 (I): H 10.189 10.189 8.214 1.975 RESID 39 (E): N 130.732 130.732 127.651 3.081 RESID 39 (E): HA 4.091 4.091 4.385 -0.294 RESID 39 (E): H 8.648 8.648 8.726 -0.078 RESID 40 (G): N 113.178 113.178 115.272 -2.094 RESID 40 (G): H 9.180 9.180 8.756 0.424 RESID 41 (F): N 121.641 121.641 122.329 -0.688 RESID 41 (F): HA 4.484 4.484 4.429 0.055 RESID 41 (F): H 8.009 8.009 8.022 -0.013 RESID 42 (G): N 114.323 114.323 114.362 -0.039 RESID 42 (G): H 5.985 5.985 8.026 -2.041 RESID 43 (K): N 122.849 122.849 120.240 2.609 RESID 43 (K): HA 2.366 2.366 4.074 -1.708 RESID 43 (K): H 8.990 8.990 7.386 1.604 RESID 44 (E): N 115.299 115.299 120.502 -5.203 RESID 44 (E): HA 3.154 3.154 3.976 -0.822 RESID 44 (E): H 8.112 8.112 8.556 -0.444 RESID 45 (M): N 117.944 117.944 116.696 1.248 RESID 45 (M): HA 3.998 3.998 4.007 -0.009 RESID 45 (M): H 7.584 7.584 8.030 -0.446 RESID 46 (A): N 121.955 121.955 120.936 1.019 RESID 46 (A): HA 4.186 4.186 4.056 0.130 RESID 46 (A): H 7.902 7.902 7.358 0.544 RESID 47 (H): N 113.351 113.351 115.203 -1.852 RESID 47 (H): HA 2.787 2.787 4.312 -1.525 RESID 47 (H): H 7.104 7.104 8.097 -0.993 RESID 48 (G): N 109.160 109.160 105.659 3.501 RESID 48 (G): H 6.696 6.696 7.599 -0.903 RESID 49 (K): N 124.625 124.625 123.065 1.560 RESID 49 (K): HA 3.761 3.761 4.025 -0.264 RESID 49 (K): H 8.734 8.734 8.515 0.219 RESID 50 (G): N 105.576 105.576 109.940 -4.364 RESID 50 (G): H 8.456 8.456 8.517 -0.061 RESID 51 (C): N 111.492 111.492 117.622 -6.130 RESID 51 (C): HA 5.596 5.596 4.426 1.170 RESID 51 (C): H 6.733 6.733 7.818 -1.085 RESID 52 (K): N 120.106 120.106 122.252 -2.146 RESID 52 (K): HA 2.538 2.538 4.356 -1.818 RESID 52 (K): H 7.982 7.982 8.608 -0.626 RESID 53 (G): N 102.100 102.100 107.458 -5.358 RESID 53 (G): H 8.436 8.436 8.683 -0.247 RESID 54 (C): N 121.145 121.145 121.466 -0.321 RESID 54 (C): HA 4.416 4.416 4.144 0.272 RESID 54 (C): H 6.596 6.596 8.350 -1.754 RESID 55 (H): N 117.698 117.698 119.490 -1.792 RESID 55 (H): HA 3.725 3.725 4.144 -0.419 RESID 55 (H): H 5.393 5.393 8.070 -2.677 RESID 56 (E): N 117.010 117.010 118.610 -1.600 RESID 56 (E): HA 3.653 3.653 4.226 -0.573 RESID 56 (E): H 8.000 8.000 9.267 -1.267 RESID 57 (E): N 120.653 120.653 119.910 0.743 RESID 57 (E): HA 4.032 4.032 4.220 -0.188 RESID 57 (E): H 7.584 7.584 7.990 -0.406 RESID 58 (M): N 115.249 115.249 116.584 -1.335 RESID 58 (M): HA 4.404 4.404 4.524 -0.120 RESID 58 (M): H 8.807 8.807 8.435 0.372 RESID 59 (K): N 114.434 114.434 115.564 -1.130 RESID 59 (K): HA 3.736 3.736 4.124 -0.388 RESID 59 (K): H 7.700 7.700 8.469 -0.769 RESID 60 (K): N 118.674 118.674 117.316 1.358 RESID 60 (K): HA 4.315 4.315 4.359 -0.044 RESID 60 (K): H 7.631 7.631 7.991 -0.360 RESID 61 (G): N 104.053 104.053 108.610 -4.557 RESID 61 (G): H 7.600 7.600 8.021 -0.421 RESID 62 (P): HA 3.968 3.968 4.519 -0.551 RESID 63 (T): N 108.819 108.819 109.790 -0.971 RESID 63 (T): HA 4.411 4.411 4.660 -0.249 RESID 63 (T): H 8.296 8.296 9.546 -1.250 RESID 64 (K): N 124.202 124.202 121.155 3.047 RESID 64 (K): HA 5.172 5.172 4.662 0.510 RESID 64 (K): H 8.449 8.449 7.466 0.983 RESID 65 (C): N 117.905 117.905 120.163 -2.258 RESID 65 (C): HA 4.840 4.840 4.420 0.420 RESID 65 (C): H 8.751 8.751 8.870 -0.119 RESID 66 (G): N 101.931 101.931 106.207 -4.276 RESID 66 (G): H 8.859 8.859 8.714 0.145 RESID 67 (E): N 116.570 116.570 118.958 -2.388 RESID 67 (E): HA 4.173 4.173 4.516 -0.343 RESID 67 (E): H 7.711 7.711 8.181 -0.470 RESID 68 (C): N 114.622 114.622 117.307 -2.685 RESID 68 (C): HA 4.682 4.682 4.545 0.137 RESID 68 (C): H 6.445 6.445 7.577 -1.132 RESID 69 (H): N 117.976 117.976 121.395 -3.419 RESID 69 (H): HA 2.758 2.758 4.903 -2.145 RESID 69 (H): H 6.882 6.882 7.958 -1.076 RESID 70 (K): N 123.658 123.658 125.878 -2.220 RESID 70 (K): HA 4.241 4.241 4.639 -0.398 RESID 70 (K): H 7.073 7.073 7.687 -0.614 N HA C CA CB H RESID 3 (D): -1.990 0.195 ----- ----- ----- -0.951 RESID 4 (I): -6.907 -0.290 ----- ----- ----- 0.329 RESID 5 (V): -0.041 0.337 ----- ----- ----- 0.303 RESID 6 (L): 5.356 0.369 ----- ----- ----- 1.468 RESID 7 (K): 2.522 -0.087 ----- ----- ----- 0.116 RESID 8 (A): -3.809 0.288 ----- ----- ----- 0.037 RESID 9 (K): 3.007 -0.164 ----- ----- ----- 1.610 RESID 10 (N): -3.122 -0.366 ----- ----- ----- 0.885 RESID 11 (G): 3.060 ----- ----- ----- ----- -0.733 RESID 12 (D): 5.267 -0.333 ----- ----- ----- -0.431 RESID 13 (V): -0.113 -0.214 ----- ----- ----- 0.333 RESID 14 (K): 2.015 0.605 ----- ----- ----- 0.784 RESID 15 (L): 0.663 -0.132 ----- ----- ----- 1.260 RESID 16 (P): ----- 0.364 ----- ----- ----- ----- RESID 17 (H): 9.779 -2.357 ----- ----- ----- -1.867 RESID 18 (K): -0.351 -1.210 ----- ----- ----- -1.017 RESID 19 (A): 0.835 -0.584 ----- ----- ----- -0.926 RESID 20 (H): -0.648 -1.680 ----- ----- ----- -2.441 RESID 21 (Q): 0.702 -0.059 ----- ----- ----- -1.353 RESID 22 (K): -2.424 -0.264 ----- ----- ----- -1.036 RESID 23 (A): -1.272 -0.049 ----- ----- ----- -1.108 RESID 24 (V): 0.293 0.040 ----- ----- ----- 0.683 RESID 25 (P): ----- 0.217 ----- ----- ----- ----- RESID 26 (D): -2.366 0.418 ----- ----- ----- -1.010 RESID 27 (C): -0.263 0.452 ----- ----- ----- -0.225 RESID 28 (K): -4.343 -1.432 ----- ----- ----- -0.136 RESID 29 (K): -3.268 0.007 ----- ----- ----- -0.153 RESID 30 (C): -2.677 0.208 ----- ----- ----- -1.751 RESID 31 (H): -1.049 -1.694 ----- ----- ----- -0.729 RESID 32 (E): -2.155 -0.363 ----- ----- ----- -0.817 RESID 33 (K): -4.342 0.171 ----- ----- ----- -0.259 RESID 34 (G): 3.526 ----- ----- ----- ----- -0.793 RESID 35 (P): ----- -2.591 ----- ----- ----- ----- RESID 36 (G): -1.081 ----- ----- ----- ----- -3.398 RESID 37 (K): -2.646 -0.232 ----- ----- ----- -0.393 RESID 38 (I): 6.166 -0.590 ----- ----- ----- 1.975 RESID 39 (E): 3.081 -0.294 ----- ----- ----- -0.078 RESID 40 (G): -2.094 ----- ----- ----- ----- 0.424 RESID 41 (F): -0.688 0.055 ----- ----- ----- -0.013 RESID 42 (G): -0.039 ----- ----- ----- ----- -2.041 RESID 43 (K): 2.609 -1.708 ----- ----- ----- 1.604 RESID 44 (E): -5.203 -0.822 ----- ----- ----- -0.444 RESID 45 (M): 1.248 -0.009 ----- ----- ----- -0.446 RESID 46 (A): 1.019 0.130 ----- ----- ----- 0.544 RESID 47 (H): -1.852 -1.525 ----- ----- ----- -0.993 RESID 48 (G): 3.501 ----- ----- ----- ----- -0.903 RESID 49 (K): 1.560 -0.264 ----- ----- ----- 0.219 RESID 50 (G): -4.364 ----- ----- ----- ----- -0.061 RESID 51 (C): -6.130 1.170 ----- ----- ----- -1.085 RESID 52 (K): -2.146 -1.818 ----- ----- ----- -0.626 RESID 53 (G): -5.358 ----- ----- ----- ----- -0.247 RESID 54 (C): -0.321 0.272 ----- ----- ----- -1.754 RESID 55 (H): -1.792 -0.419 ----- ----- ----- -2.677 RESID 56 (E): -1.600 -0.573 ----- ----- ----- -1.267 RESID 57 (E): 0.743 -0.188 ----- ----- ----- -0.406 RESID 58 (M): -1.335 -0.120 ----- ----- ----- 0.372 RESID 59 (K): -1.130 -0.388 ----- ----- ----- -0.769 RESID 60 (K): 1.358 -0.044 ----- ----- ----- -0.360 RESID 61 (G): -4.557 ----- ----- ----- ----- -0.421 RESID 62 (P): ----- -0.551 ----- ----- ----- ----- RESID 63 (T): -0.971 -0.249 ----- ----- ----- -1.250 RESID 64 (K): 3.047 0.510 ----- ----- ----- 0.983 RESID 65 (C): -2.258 0.420 ----- ----- ----- -0.119 RESID 66 (G): -4.276 ----- ----- ----- ----- 0.145 RESID 67 (E): -2.388 -0.343 ----- ----- ----- -0.470 RESID 68 (C): -2.685 0.137 ----- ----- ----- -1.132 RESID 69 (H): -3.419 -2.145 ----- ----- ----- -1.076 RESID 70 (K): -2.220 -0.398 ----- ----- ----- -0.614 DATA CS_STAT_INFO N RMS: 3.178 ppm Count: 64 Average Difference: 0.630 +/- 3.139 ppm DATA CS_STAT_INFO HA RMS: 0.837 ppm Count: 79 Average Difference: 0.357 +/- 0.762 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.097 ppm Count: 64 Average Difference: 0.417 +/- 1.023 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.814 4.814 4.439 0.375 RESID 3 (D): N 117.096 117.096 118.950 -1.854 RESID 3 (D): HA 4.773 4.773 4.587 0.186 RESID 3 (D): H 7.358 7.358 8.241 -0.883 RESID 4 (I): N 121.741 121.741 129.360 -7.619 RESID 4 (I): HA 3.950 3.950 4.280 -0.330 RESID 4 (I): H 8.157 8.157 7.984 0.173 RESID 5 (V): N 127.721 127.721 127.514 0.207 RESID 5 (V): HA 4.333 4.333 4.036 0.297 RESID 5 (V): H 8.678 8.678 8.498 0.180 RESID 6 (L): N 133.376 133.376 129.398 3.978 RESID 6 (L): HA 4.965 4.965 4.669 0.296 RESID 6 (L): H 9.644 9.644 8.253 1.391 RESID 7 (K): N 123.987 123.987 120.953 3.034 RESID 7 (K): HA 4.295 4.295 4.426 -0.131 RESID 7 (K): H 8.600 8.600 8.455 0.145 RESID 8 (A): N 124.059 124.059 127.786 -3.727 RESID 8 (A): HA 4.885 4.885 4.638 0.247 RESID 8 (A): H 8.640 8.640 8.525 0.115 RESID 9 (K): N 125.221 125.221 122.152 3.069 RESID 9 (K): HA 4.010 4.010 4.166 -0.156 RESID 9 (K): H 10.291 10.291 8.676 1.615 RESID 10 (N): N 114.013 114.013 117.013 -3.000 RESID 10 (N): HA 4.291 4.291 4.672 -0.381 RESID 10 (N): H 8.848 8.848 7.940 0.908 RESID 11 (G): N 110.695 110.695 107.855 2.840 RESID 11 (G): H 6.961 6.961 7.718 -0.757 RESID 12 (D): N 129.394 129.394 123.886 5.508 RESID 12 (D): HA 4.310 4.310 4.544 -0.234 RESID 12 (D): H 8.062 8.062 8.535 -0.473 RESID 13 (V): N 121.995 121.995 119.886 2.109 RESID 13 (V): HA 4.182 4.182 4.445 -0.263 RESID 13 (V): H 8.586 8.586 8.388 0.198 RESID 14 (K): N 129.052 129.052 127.740 1.312 RESID 14 (K): HA 4.757 4.757 4.096 0.661 RESID 14 (K): H 9.015 9.015 8.303 0.712 RESID 15 (L): N 128.888 128.888 127.150 1.738 RESID 15 (L): HA 4.734 4.734 4.842 -0.108 RESID 15 (L): H 9.237 9.237 8.125 1.112 RESID 16 (P): HA 4.837 4.837 4.632 0.205 RESID 17 (H): N 132.791 132.791 123.543 9.248 RESID 17 (H): HA 1.649 1.649 4.009 -2.360 RESID 17 (H): H 7.135 7.135 8.528 -1.393 RESID 18 (K): N 119.290 119.290 119.390 -0.100 RESID 18 (K): HA 2.956 2.956 4.003 -1.047 RESID 18 (K): H 7.446 7.446 8.484 -1.038 RESID 19 (A): N 120.287 120.287 119.092 1.195 RESID 19 (A): HA 3.485 3.485 4.064 -0.579 RESID 19 (A): H 7.305 7.305 8.199 -0.894 RESID 20 (H): N 116.668 116.668 117.418 -0.750 RESID 20 (H): HA 2.573 2.573 4.250 -1.677 RESID 20 (H): H 6.618 6.618 8.836 -2.218 RESID 21 (Q): N 117.664 117.664 116.740 0.924 RESID 21 (Q): HA 4.026 4.026 4.104 -0.078 RESID 21 (Q): H 7.026 7.026 8.502 -1.476 RESID 22 (K): N 115.540 115.540 119.262 -3.722 RESID 22 (K): HA 4.013 4.013 4.258 -0.245 RESID 22 (K): H 6.749 6.749 7.991 -1.242 RESID 23 (A): N 120.162 120.162 121.571 -1.409 RESID 23 (A): HA 4.246 4.246 4.251 -0.005 RESID 23 (A): H 7.009 7.009 8.485 -1.476 RESID 24 (V): N 120.084 120.084 118.936 1.148 RESID 24 (V): HA 4.614 4.614 4.469 0.145 RESID 24 (V): H 8.228 8.228 7.438 0.790 RESID 25 (P): HA 4.755 4.755 4.315 0.440 RESID 26 (D): N 116.823 116.823 118.188 -1.365 RESID 26 (D): HA 5.084 5.084 4.754 0.330 RESID 26 (D): H 7.790 7.790 8.026 -0.236 RESID 27 (C): N 123.015 123.015 124.346 -1.331 RESID 27 (C): HA 4.955 4.955 4.547 0.408 RESID 27 (C): H 8.561 8.561 8.645 -0.084 RESID 28 (K): N 115.314 115.314 119.325 -4.011 RESID 28 (K): HA 3.517 3.517 4.908 -1.391 RESID 28 (K): H 8.139 8.139 8.004 0.135 RESID 29 (K): N 118.227 118.227 120.821 -2.594 RESID 29 (K): HA 4.081 4.081 4.058 0.023 RESID 29 (K): H 7.727 7.727 8.350 -0.623 RESID 30 (C): N 111.351 111.351 113.562 -2.211 RESID 30 (C): HA 4.716 4.716 4.480 0.236 RESID 30 (C): H 6.391 6.391 8.185 -1.794 RESID 31 (H): N 118.380 118.380 119.014 -0.634 RESID 31 (H): HA 3.143 3.143 4.818 -1.675 RESID 31 (H): H 7.187 7.187 7.931 -0.744 RESID 32 (E): N 125.425 125.425 126.485 -1.060 RESID 32 (E): HA 3.742 3.742 4.133 -0.391 RESID 32 (E): H 7.993 7.993 8.772 -0.779 RESID 33 (K): N 114.958 114.958 119.449 -4.491 RESID 33 (K): HA 4.238 4.238 4.090 0.148 RESID 33 (K): H 8.269 8.269 8.511 -0.242 RESID 34 (G): N 107.549 107.549 103.960 3.589 RESID 34 (G): H 6.687 6.687 7.495 -0.808 RESID 35 (P): HA 0.774 0.774 3.458 -2.684 RESID 36 (G): N 108.941 108.941 110.281 -1.340 RESID 36 (G): H 3.990 3.990 7.518 -3.528 RESID 37 (K): N 117.153 117.153 119.457 -2.304 RESID 37 (K): HA 4.080 4.080 4.274 -0.194 RESID 37 (K): H 7.939 7.939 8.216 -0.277 RESID 38 (I): N 128.347 128.347 122.140 6.207 RESID 38 (I): HA 3.731 3.731 4.318 -0.587 RESID 38 (I): H 10.189 10.189 8.248 1.941 RESID 39 (E): N 130.732 130.732 126.812 3.920 RESID 39 (E): HA 4.091 4.091 4.470 -0.379 RESID 39 (E): H 8.648 8.648 8.684 -0.036 RESID 40 (G): N 113.178 113.178 113.623 -0.445 RESID 40 (G): H 9.180 9.180 8.633 0.547 RESID 41 (F): N 121.641 121.641 123.916 -2.275 RESID 41 (F): HA 4.484 4.484 4.355 0.129 RESID 41 (F): H 8.009 8.009 8.170 -0.161 RESID 42 (G): N 114.323 114.323 113.145 1.178 RESID 42 (G): H 5.985 5.985 8.295 -2.310 RESID 43 (K): N 122.849 122.849 119.114 3.735 RESID 43 (K): HA 2.366 2.366 3.923 -1.557 RESID 43 (K): H 8.990 8.990 7.590 1.400 RESID 44 (E): N 115.299 115.299 121.305 -6.006 RESID 44 (E): HA 3.154 3.154 3.984 -0.830 RESID 44 (E): H 8.112 8.112 8.622 -0.510 RESID 45 (M): N 117.944 117.944 117.307 0.637 RESID 45 (M): HA 3.998 3.998 4.011 -0.013 RESID 45 (M): H 7.584 7.584 7.914 -0.330 RESID 46 (A): N 121.955 121.955 121.894 0.061 RESID 46 (A): HA 4.186 4.186 4.010 0.176 RESID 46 (A): H 7.902 7.902 7.234 0.668 RESID 47 (H): N 113.351 113.351 114.479 -1.128 RESID 47 (H): HA 2.787 2.787 4.399 -1.612 RESID 47 (H): H 7.104 7.104 8.143 -1.039 RESID 48 (G): N 109.160 109.160 106.995 2.165 RESID 48 (G): H 6.696 6.696 7.770 -1.074 RESID 49 (K): N 124.625 124.625 123.612 1.013 RESID 49 (K): HA 3.761 3.761 4.165 -0.404 RESID 49 (K): H 8.734 8.734 8.500 0.234 RESID 50 (G): N 105.576 105.576 109.108 -3.532 RESID 50 (G): H 8.456 8.456 8.576 -0.120 RESID 51 (C): N 111.492 111.492 117.563 -6.071 RESID 51 (C): HA 5.596 5.596 4.453 1.143 RESID 51 (C): H 6.733 6.733 7.630 -0.897 RESID 52 (K): N 120.106 120.106 122.394 -2.288 RESID 52 (K): HA 2.538 2.538 4.329 -1.791 RESID 52 (K): H 7.982 7.982 8.362 -0.380 RESID 53 (G): N 102.100 102.100 107.495 -5.395 RESID 53 (G): H 8.436 8.436 8.830 -0.394 RESID 54 (C): N 121.145 121.145 121.892 -0.747 RESID 54 (C): HA 4.416 4.416 4.239 0.177 RESID 54 (C): H 6.596 6.596 8.367 -1.771 RESID 55 (H): N 117.698 117.698 119.499 -1.801 RESID 55 (H): HA 3.725 3.725 4.149 -0.424 RESID 55 (H): H 5.393 5.393 8.123 -2.730 RESID 56 (E): N 117.010 117.010 117.899 -0.889 RESID 56 (E): HA 3.653 3.653 4.179 -0.526 RESID 56 (E): H 8.000 8.000 9.128 -1.128 RESID 57 (E): N 120.653 120.653 119.106 1.547 RESID 57 (E): HA 4.032 4.032 4.194 -0.162 RESID 57 (E): H 7.584 7.584 7.893 -0.309 RESID 58 (M): N 115.249 115.249 116.886 -1.637 RESID 58 (M): HA 4.404 4.404 4.485 -0.081 RESID 58 (M): H 8.807 8.807 8.363 0.444 RESID 59 (K): N 114.434 114.434 116.268 -1.834 RESID 59 (K): HA 3.736 3.736 4.178 -0.442 RESID 59 (K): H 7.700 7.700 8.409 -0.709 RESID 60 (K): N 118.674 118.674 117.405 1.269 RESID 60 (K): HA 4.315 4.315 4.361 -0.046 RESID 60 (K): H 7.631 7.631 8.031 -0.400 RESID 61 (G): N 104.053 104.053 108.726 -4.673 RESID 61 (G): H 7.600 7.600 8.082 -0.482 RESID 62 (P): HA 3.968 3.968 4.513 -0.545 RESID 63 (T): N 108.819 108.819 109.711 -0.892 RESID 63 (T): HA 4.411 4.411 4.672 -0.261 RESID 63 (T): H 8.296 8.296 9.331 -1.035 RESID 64 (K): N 124.202 124.202 120.919 3.283 RESID 64 (K): HA 5.172 5.172 4.675 0.497 RESID 64 (K): H 8.449 8.449 7.473 0.976 RESID 65 (C): N 117.905 117.905 120.185 -2.280 RESID 65 (C): HA 4.840 4.840 4.403 0.437 RESID 65 (C): H 8.751 8.751 8.901 -0.150 RESID 66 (G): N 101.931 101.931 106.172 -4.241 RESID 66 (G): H 8.859 8.859 8.716 0.143 RESID 67 (E): N 116.570 116.570 118.964 -2.394 RESID 67 (E): HA 4.173 4.173 4.519 -0.345 RESID 67 (E): H 7.711 7.711 8.224 -0.513 RESID 68 (C): N 114.622 114.622 117.597 -2.975 RESID 68 (C): HA 4.682 4.682 4.562 0.120 RESID 68 (C): H 6.445 6.445 7.614 -1.169 RESID 69 (H): N 117.976 117.976 121.483 -3.507 RESID 69 (H): HA 2.758 2.758 5.044 -2.286 RESID 69 (H): H 6.882 6.882 7.868 -0.986 RESID 70 (K): N 123.658 123.658 125.655 -1.997 RESID 70 (K): HA 4.241 4.241 4.581 -0.340 RESID 70 (K): H 7.073 7.073 7.974 -0.901 N HA C CA CB H RESID 3 (D): -1.854 0.186 ----- ----- ----- -0.883 RESID 4 (I): -7.619 -0.330 ----- ----- ----- 0.173 RESID 5 (V): 0.207 0.297 ----- ----- ----- 0.180 RESID 6 (L): 3.978 0.296 ----- ----- ----- 1.391 RESID 7 (K): 3.034 -0.131 ----- ----- ----- 0.145 RESID 8 (A): -3.727 0.247 ----- ----- ----- 0.115 RESID 9 (K): 3.069 -0.156 ----- ----- ----- 1.615 RESID 10 (N): -3.000 -0.381 ----- ----- ----- 0.908 RESID 11 (G): 2.840 ----- ----- ----- ----- -0.757 RESID 12 (D): 5.508 -0.234 ----- ----- ----- -0.473 RESID 13 (V): 2.109 -0.263 ----- ----- ----- 0.198 RESID 14 (K): 1.312 0.661 ----- ----- ----- 0.712 RESID 15 (L): 1.738 -0.108 ----- ----- ----- 1.112 RESID 16 (P): ----- 0.205 ----- ----- ----- ----- RESID 17 (H): 9.248 -2.360 ----- ----- ----- -1.393 RESID 18 (K): -0.100 -1.047 ----- ----- ----- -1.038 RESID 19 (A): 1.195 -0.579 ----- ----- ----- -0.894 RESID 20 (H): -0.750 -1.677 ----- ----- ----- -2.218 RESID 21 (Q): 0.924 -0.078 ----- ----- ----- -1.476 RESID 22 (K): -3.722 -0.245 ----- ----- ----- -1.242 RESID 23 (A): -1.409 -0.005 ----- ----- ----- -1.476 RESID 24 (V): 1.148 0.145 ----- ----- ----- 0.790 RESID 25 (P): ----- 0.440 ----- ----- ----- ----- RESID 26 (D): -1.365 0.330 ----- ----- ----- -0.236 RESID 27 (C): -1.331 0.408 ----- ----- ----- -0.084 RESID 28 (K): -4.011 -1.391 ----- ----- ----- 0.135 RESID 29 (K): -2.594 0.023 ----- ----- ----- -0.623 RESID 30 (C): -2.211 0.236 ----- ----- ----- -1.794 RESID 31 (H): -0.634 -1.675 ----- ----- ----- -0.744 RESID 32 (E): -1.060 -0.391 ----- ----- ----- -0.779 RESID 33 (K): -4.491 0.148 ----- ----- ----- -0.242 RESID 34 (G): 3.589 ----- ----- ----- ----- -0.808 RESID 35 (P): ----- -2.684 ----- ----- ----- ----- RESID 36 (G): -1.340 ----- ----- ----- ----- -3.528 RESID 37 (K): -2.304 -0.194 ----- ----- ----- -0.277 RESID 38 (I): 6.207 -0.587 ----- ----- ----- 1.941 RESID 39 (E): 3.920 -0.379 ----- ----- ----- -0.036 RESID 40 (G): -0.445 ----- ----- ----- ----- 0.547 RESID 41 (F): -2.275 0.129 ----- ----- ----- -0.161 RESID 42 (G): 1.178 ----- ----- ----- ----- -2.310 RESID 43 (K): 3.735 -1.557 ----- ----- ----- 1.400 RESID 44 (E): -6.006 -0.830 ----- ----- ----- -0.510 RESID 45 (M): 0.637 -0.013 ----- ----- ----- -0.330 RESID 46 (A): 0.061 0.176 ----- ----- ----- 0.668 RESID 47 (H): -1.128 -1.612 ----- ----- ----- -1.039 RESID 48 (G): 2.165 ----- ----- ----- ----- -1.074 RESID 49 (K): 1.013 -0.404 ----- ----- ----- 0.234 RESID 50 (G): -3.532 ----- ----- ----- ----- -0.120 RESID 51 (C): -6.071 1.143 ----- ----- ----- -0.897 RESID 52 (K): -2.288 -1.791 ----- ----- ----- -0.380 RESID 53 (G): -5.395 ----- ----- ----- ----- -0.394 RESID 54 (C): -0.747 0.177 ----- ----- ----- -1.771 RESID 55 (H): -1.801 -0.424 ----- ----- ----- -2.730 RESID 56 (E): -0.889 -0.526 ----- ----- ----- -1.128 RESID 57 (E): 1.547 -0.162 ----- ----- ----- -0.309 RESID 58 (M): -1.637 -0.081 ----- ----- ----- 0.444 RESID 59 (K): -1.834 -0.442 ----- ----- ----- -0.709 RESID 60 (K): 1.269 -0.046 ----- ----- ----- -0.400 RESID 61 (G): -4.673 ----- ----- ----- ----- -0.482 RESID 62 (P): ----- -0.545 ----- ----- ----- ----- RESID 63 (T): -0.892 -0.261 ----- ----- ----- -1.035 RESID 64 (K): 3.283 0.497 ----- ----- ----- 0.976 RESID 65 (C): -2.280 0.437 ----- ----- ----- -0.150 RESID 66 (G): -4.241 ----- ----- ----- ----- 0.143 RESID 67 (E): -2.394 -0.345 ----- ----- ----- -0.513 RESID 68 (C): -2.975 0.120 ----- ----- ----- -1.169 RESID 69 (H): -3.507 -2.286 ----- ----- ----- -0.986 RESID 70 (K): -1.997 -0.340 ----- ----- ----- -0.901 DATA CS_STAT_INFO N RMS: 3.184 ppm Count: 64 Average Difference: 0.556 +/- 3.160 ppm DATA CS_STAT_INFO HA RMS: 0.845 ppm Count: 79 Average Difference: 0.364 +/- 0.767 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.092 ppm Count: 64 Average Difference: 0.417 +/- 1.017 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.814 4.814 4.486 0.328 RESID 3 (D): N 117.096 117.096 118.838 -1.742 RESID 3 (D): HA 4.773 4.773 4.420 0.353 RESID 3 (D): H 7.358 7.358 8.261 -0.903 RESID 4 (I): N 121.741 121.741 129.311 -7.570 RESID 4 (I): HA 3.950 3.950 4.231 -0.281 RESID 4 (I): H 8.157 8.157 7.778 0.379 RESID 5 (V): N 127.721 127.721 127.844 -0.123 RESID 5 (V): HA 4.333 4.333 4.003 0.330 RESID 5 (V): H 8.678 8.678 8.444 0.234 RESID 6 (L): N 133.376 133.376 127.602 5.774 RESID 6 (L): HA 4.965 4.965 4.575 0.390 RESID 6 (L): H 9.644 9.644 8.278 1.366 RESID 7 (K): N 123.987 123.987 120.891 3.096 RESID 7 (K): HA 4.295 4.295 4.472 -0.177 RESID 7 (K): H 8.600 8.600 8.575 0.025 RESID 8 (A): N 124.059 124.059 126.801 -2.742 RESID 8 (A): HA 4.885 4.885 4.527 0.358 RESID 8 (A): H 8.640 8.640 8.435 0.205 RESID 9 (K): N 125.221 125.221 122.595 2.626 RESID 9 (K): HA 4.010 4.010 4.213 -0.203 RESID 9 (K): H 10.291 10.291 8.728 1.563 RESID 10 (N): N 114.013 114.013 115.947 -1.934 RESID 10 (N): HA 4.291 4.291 4.723 -0.432 RESID 10 (N): H 8.848 8.848 7.929 0.919 RESID 11 (G): N 110.695 110.695 108.280 2.415 RESID 11 (G): H 6.961 6.961 7.593 -0.632 RESID 12 (D): N 129.394 129.394 124.010 5.384 RESID 12 (D): HA 4.310 4.310 4.515 -0.205 RESID 12 (D): H 8.062 8.062 8.459 -0.397 RESID 13 (V): N 121.995 121.995 121.735 0.260 RESID 13 (V): HA 4.182 4.182 4.350 -0.168 RESID 13 (V): H 8.586 8.586 8.351 0.235 RESID 14 (K): N 129.052 129.052 126.956 2.096 RESID 14 (K): HA 4.757 4.757 4.058 0.699 RESID 14 (K): H 9.015 9.015 8.124 0.891 RESID 15 (L): N 128.888 128.888 128.231 0.657 RESID 15 (L): HA 4.734 4.734 4.876 -0.142 RESID 15 (L): H 9.237 9.237 8.059 1.178 RESID 16 (P): HA 4.837 4.837 4.472 0.365 RESID 17 (H): N 132.791 132.791 122.727 10.064 RESID 17 (H): HA 1.649 1.649 4.005 -2.356 RESID 17 (H): H 7.135 7.135 9.043 -1.908 RESID 18 (K): N 119.290 119.290 119.541 -0.251 RESID 18 (K): HA 2.956 2.956 4.241 -1.285 RESID 18 (K): H 7.446 7.446 8.457 -1.011 RESID 19 (A): N 120.287 120.287 119.049 1.238 RESID 19 (A): HA 3.485 3.485 4.109 -0.624 RESID 19 (A): H 7.305 7.305 8.011 -0.706 RESID 20 (H): N 116.668 116.668 117.310 -0.642 RESID 20 (H): HA 2.573 2.573 4.267 -1.694 RESID 20 (H): H 6.618 6.618 9.144 -2.526 RESID 21 (Q): N 117.664 117.664 116.687 0.977 RESID 21 (Q): HA 4.026 4.026 4.115 -0.089 RESID 21 (Q): H 7.026 7.026 8.307 -1.281 RESID 22 (K): N 115.540 115.540 119.010 -3.470 RESID 22 (K): HA 4.013 4.013 4.268 -0.255 RESID 22 (K): H 6.749 6.749 7.961 -1.212 RESID 23 (A): N 120.162 120.162 121.836 -1.674 RESID 23 (A): HA 4.246 4.246 4.234 0.012 RESID 23 (A): H 7.009 7.009 8.267 -1.258 RESID 24 (V): N 120.084 120.084 119.255 0.829 RESID 24 (V): HA 4.614 4.614 4.498 0.116 RESID 24 (V): H 8.228 8.228 7.602 0.626 RESID 25 (P): HA 4.755 4.755 4.552 0.203 RESID 26 (D): N 116.823 116.823 119.183 -2.360 RESID 26 (D): HA 5.084 5.084 4.619 0.465 RESID 26 (D): H 7.790 7.790 8.201 -0.411 RESID 27 (C): N 123.015 123.015 123.037 -0.022 RESID 27 (C): HA 4.955 4.955 4.475 0.480 RESID 27 (C): H 8.561 8.561 8.705 -0.144 RESID 28 (K): N 115.314 115.314 120.392 -5.078 RESID 28 (K): HA 3.517 3.517 4.960 -1.443 RESID 28 (K): H 8.139 8.139 8.240 -0.101 RESID 29 (K): N 118.227 118.227 119.632 -1.405 RESID 29 (K): HA 4.081 4.081 4.047 0.034 RESID 29 (K): H 7.727 7.727 8.205 -0.478 RESID 30 (C): N 111.351 111.351 114.279 -2.928 RESID 30 (C): HA 4.716 4.716 4.422 0.294 RESID 30 (C): H 6.391 6.391 8.005 -1.614 RESID 31 (H): N 118.380 118.380 118.680 -0.300 RESID 31 (H): HA 3.143 3.143 4.811 -1.668 RESID 31 (H): H 7.187 7.187 7.969 -0.782 RESID 32 (E): N 125.425 125.425 126.469 -1.044 RESID 32 (E): HA 3.742 3.742 4.134 -0.392 RESID 32 (E): H 7.993 7.993 8.829 -0.836 RESID 33 (K): N 114.958 114.958 119.477 -4.519 RESID 33 (K): HA 4.238 4.238 4.084 0.154 RESID 33 (K): H 8.269 8.269 8.500 -0.231 RESID 34 (G): N 107.549 107.549 104.043 3.506 RESID 34 (G): H 6.687 6.687 7.478 -0.791 RESID 35 (P): HA 0.774 0.774 3.262 -2.488 RESID 36 (G): N 108.941 108.941 110.484 -1.543 RESID 36 (G): H 3.990 3.990 7.512 -3.522 RESID 37 (K): N 117.153 117.153 119.966 -2.813 RESID 37 (K): HA 4.080 4.080 4.307 -0.227 RESID 37 (K): H 7.939 7.939 8.332 -0.393 RESID 38 (I): N 128.347 128.347 122.475 5.872 RESID 38 (I): HA 3.731 3.731 4.312 -0.581 RESID 38 (I): H 10.189 10.189 8.214 1.975 RESID 39 (E): N 130.732 130.732 127.175 3.557 RESID 39 (E): HA 4.091 4.091 4.403 -0.312 RESID 39 (E): H 8.648 8.648 8.706 -0.058 RESID 40 (G): N 113.178 113.178 114.901 -1.723 RESID 40 (G): H 9.180 9.180 8.715 0.465 RESID 41 (F): N 121.641 121.641 121.916 -0.275 RESID 41 (F): HA 4.484 4.484 4.545 -0.061 RESID 41 (F): H 8.009 8.009 7.956 0.053 RESID 42 (G): N 114.323 114.323 111.910 2.413 RESID 42 (G): H 5.985 5.985 7.690 -1.705 RESID 43 (K): N 122.849 122.849 119.117 3.732 RESID 43 (K): HA 2.366 2.366 4.061 -1.695 RESID 43 (K): H 8.990 8.990 7.506 1.484 RESID 44 (E): N 115.299 115.299 120.805 -5.506 RESID 44 (E): HA 3.154 3.154 4.060 -0.906 RESID 44 (E): H 8.112 8.112 8.608 -0.496 RESID 45 (M): N 117.944 117.944 117.513 0.431 RESID 45 (M): HA 3.998 3.998 4.100 -0.102 RESID 45 (M): H 7.584 7.584 8.069 -0.485 RESID 46 (A): N 121.955 121.955 122.179 -0.224 RESID 46 (A): HA 4.186 4.186 4.073 0.113 RESID 46 (A): H 7.902 7.902 7.485 0.417 RESID 47 (H): N 113.351 113.351 114.972 -1.621 RESID 47 (H): HA 2.787 2.787 4.422 -1.635 RESID 47 (H): H 7.104 7.104 7.745 -0.641 RESID 48 (G): N 109.160 109.160 106.049 3.111 RESID 48 (G): H 6.696 6.696 7.934 -1.238 RESID 49 (K): N 124.625 124.625 122.310 2.315 RESID 49 (K): HA 3.761 3.761 4.052 -0.291 RESID 49 (K): H 8.734 8.734 8.484 0.250 RESID 50 (G): N 105.576 105.576 109.946 -4.370 RESID 50 (G): H 8.456 8.456 8.497 -0.041 RESID 51 (C): N 111.492 111.492 117.712 -6.220 RESID 51 (C): HA 5.596 5.596 4.431 1.165 RESID 51 (C): H 6.733 6.733 7.730 -0.997 RESID 52 (K): N 120.106 120.106 122.439 -2.333 RESID 52 (K): HA 2.538 2.538 4.315 -1.777 RESID 52 (K): H 7.982 7.982 8.237 -0.255 RESID 53 (G): N 102.100 102.100 107.450 -5.350 RESID 53 (G): H 8.436 8.436 8.631 -0.195 RESID 54 (C): N 121.145 121.145 121.556 -0.411 RESID 54 (C): HA 4.416 4.416 4.302 0.114 RESID 54 (C): H 6.596 6.596 8.296 -1.700 RESID 55 (H): N 117.698 117.698 119.402 -1.704 RESID 55 (H): HA 3.725 3.725 4.130 -0.405 RESID 55 (H): H 5.393 5.393 8.186 -2.793 RESID 56 (E): N 117.010 117.010 118.685 -1.675 RESID 56 (E): HA 3.653 3.653 4.260 -0.607 RESID 56 (E): H 8.000 8.000 9.264 -1.264 RESID 57 (E): N 120.653 120.653 119.563 1.090 RESID 57 (E): HA 4.032 4.032 4.181 -0.149 RESID 57 (E): H 7.584 7.584 8.068 -0.484 RESID 58 (M): N 115.249 115.249 116.705 -1.456 RESID 58 (M): HA 4.404 4.404 4.468 -0.064 RESID 58 (M): H 8.807 8.807 8.243 0.564 RESID 59 (K): N 114.434 114.434 115.607 -1.173 RESID 59 (K): HA 3.736 3.736 4.112 -0.376 RESID 59 (K): H 7.700 7.700 8.564 -0.864 RESID 60 (K): N 118.674 118.674 116.986 1.688 RESID 60 (K): HA 4.315 4.315 4.408 -0.093 RESID 60 (K): H 7.631 7.631 7.974 -0.343 RESID 61 (G): N 104.053 104.053 109.625 -5.572 RESID 61 (G): H 7.600 7.600 7.982 -0.382 RESID 62 (P): HA 3.968 3.968 4.761 -0.793 RESID 63 (T): N 108.819 108.819 111.984 -3.165 RESID 63 (T): HA 4.411 4.411 4.636 -0.225 RESID 63 (T): H 8.296 8.296 8.800 -0.504 RESID 64 (K): N 124.202 124.202 120.477 3.725 RESID 64 (K): HA 5.172 5.172 4.663 0.509 RESID 64 (K): H 8.449 8.449 7.791 0.658 RESID 65 (C): N 117.905 117.905 120.473 -2.568 RESID 65 (C): HA 4.840 4.840 4.412 0.428 RESID 65 (C): H 8.751 8.751 8.811 -0.060 RESID 66 (G): N 101.931 101.931 106.085 -4.154 RESID 66 (G): H 8.859 8.859 8.685 0.174 RESID 67 (E): N 116.570 116.570 118.911 -2.341 RESID 67 (E): HA 4.173 4.173 4.493 -0.320 RESID 67 (E): H 7.711 7.711 8.253 -0.542 RESID 68 (C): N 114.622 114.622 117.370 -2.748 RESID 68 (C): HA 4.682 4.682 4.530 0.152 RESID 68 (C): H 6.445 6.445 7.628 -1.183 RESID 69 (H): N 117.976 117.976 121.426 -3.450 RESID 69 (H): HA 2.758 2.758 4.797 -2.039 RESID 69 (H): H 6.882 6.882 7.996 -1.114 RESID 70 (K): N 123.658 123.658 125.634 -1.976 RESID 70 (K): HA 4.241 4.241 4.647 -0.406 RESID 70 (K): H 7.073 7.073 7.550 -0.477 N HA C CA CB H RESID 3 (D): -1.742 0.353 ----- ----- ----- -0.903 RESID 4 (I): -7.570 -0.281 ----- ----- ----- 0.379 RESID 5 (V): -0.123 0.330 ----- ----- ----- 0.234 RESID 6 (L): 5.774 0.390 ----- ----- ----- 1.366 RESID 7 (K): 3.096 -0.177 ----- ----- ----- 0.025 RESID 8 (A): -2.742 0.358 ----- ----- ----- 0.205 RESID 9 (K): 2.626 -0.203 ----- ----- ----- 1.563 RESID 10 (N): -1.934 -0.432 ----- ----- ----- 0.919 RESID 11 (G): 2.415 ----- ----- ----- ----- -0.632 RESID 12 (D): 5.384 -0.205 ----- ----- ----- -0.397 RESID 13 (V): 0.260 -0.168 ----- ----- ----- 0.235 RESID 14 (K): 2.096 0.699 ----- ----- ----- 0.891 RESID 15 (L): 0.657 -0.142 ----- ----- ----- 1.178 RESID 16 (P): ----- 0.365 ----- ----- ----- ----- RESID 17 (H): 10.064 -2.356 ----- ----- ----- -1.908 RESID 18 (K): -0.251 -1.285 ----- ----- ----- -1.011 RESID 19 (A): 1.238 -0.624 ----- ----- ----- -0.706 RESID 20 (H): -0.642 -1.694 ----- ----- ----- -2.526 RESID 21 (Q): 0.977 -0.089 ----- ----- ----- -1.281 RESID 22 (K): -3.470 -0.255 ----- ----- ----- -1.212 RESID 23 (A): -1.674 0.012 ----- ----- ----- -1.258 RESID 24 (V): 0.829 0.116 ----- ----- ----- 0.626 RESID 25 (P): ----- 0.203 ----- ----- ----- ----- RESID 26 (D): -2.360 0.465 ----- ----- ----- -0.411 RESID 27 (C): -0.022 0.480 ----- ----- ----- -0.144 RESID 28 (K): -5.078 -1.443 ----- ----- ----- -0.101 RESID 29 (K): -1.405 0.034 ----- ----- ----- -0.478 RESID 30 (C): -2.928 0.294 ----- ----- ----- -1.614 RESID 31 (H): -0.300 -1.668 ----- ----- ----- -0.782 RESID 32 (E): -1.044 -0.392 ----- ----- ----- -0.836 RESID 33 (K): -4.519 0.154 ----- ----- ----- -0.231 RESID 34 (G): 3.506 ----- ----- ----- ----- -0.791 RESID 35 (P): ----- -2.488 ----- ----- ----- ----- RESID 36 (G): -1.543 ----- ----- ----- ----- -3.522 RESID 37 (K): -2.813 -0.227 ----- ----- ----- -0.393 RESID 38 (I): 5.872 -0.581 ----- ----- ----- 1.975 RESID 39 (E): 3.557 -0.312 ----- ----- ----- -0.058 RESID 40 (G): -1.723 ----- ----- ----- ----- 0.465 RESID 41 (F): -0.275 -0.061 ----- ----- ----- 0.053 RESID 42 (G): 2.413 ----- ----- ----- ----- -1.705 RESID 43 (K): 3.732 -1.695 ----- ----- ----- 1.484 RESID 44 (E): -5.506 -0.906 ----- ----- ----- -0.496 RESID 45 (M): 0.431 -0.102 ----- ----- ----- -0.485 RESID 46 (A): -0.224 0.113 ----- ----- ----- 0.417 RESID 47 (H): -1.621 -1.635 ----- ----- ----- -0.641 RESID 48 (G): 3.111 ----- ----- ----- ----- -1.238 RESID 49 (K): 2.315 -0.291 ----- ----- ----- 0.250 RESID 50 (G): -4.370 ----- ----- ----- ----- -0.041 RESID 51 (C): -6.220 1.165 ----- ----- ----- -0.997 RESID 52 (K): -2.333 -1.777 ----- ----- ----- -0.255 RESID 53 (G): -5.350 ----- ----- ----- ----- -0.195 RESID 54 (C): -0.411 0.114 ----- ----- ----- -1.700 RESID 55 (H): -1.704 -0.405 ----- ----- ----- -2.793 RESID 56 (E): -1.675 -0.607 ----- ----- ----- -1.264 RESID 57 (E): 1.090 -0.149 ----- ----- ----- -0.484 RESID 58 (M): -1.456 -0.064 ----- ----- ----- 0.564 RESID 59 (K): -1.173 -0.376 ----- ----- ----- -0.864 RESID 60 (K): 1.688 -0.093 ----- ----- ----- -0.343 RESID 61 (G): -5.572 ----- ----- ----- ----- -0.382 RESID 62 (P): ----- -0.793 ----- ----- ----- ----- RESID 63 (T): -3.165 -0.225 ----- ----- ----- -0.504 RESID 64 (K): 3.725 0.509 ----- ----- ----- 0.658 RESID 65 (C): -2.568 0.428 ----- ----- ----- -0.060 RESID 66 (G): -4.154 ----- ----- ----- ----- 0.174 RESID 67 (E): -2.341 -0.320 ----- ----- ----- -0.542 RESID 68 (C): -2.748 0.152 ----- ----- ----- -1.183 RESID 69 (H): -3.450 -2.039 ----- ----- ----- -1.114 RESID 70 (K): -1.976 -0.406 ----- ----- ----- -0.477 DATA CS_STAT_INFO N RMS: 3.303 ppm Count: 64 Average Difference: 0.552 +/- 3.282 ppm DATA CS_STAT_INFO HA RMS: 0.835 ppm Count: 79 Average Difference: 0.358 +/- 0.760 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.075 ppm Count: 64 Average Difference: 0.395 +/- 1.007 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.814 4.814 4.454 0.360 RESID 3 (D): N 117.096 117.096 118.948 -1.852 RESID 3 (D): HA 4.773 4.773 4.559 0.214 RESID 3 (D): H 7.358 7.358 8.298 -0.940 RESID 4 (I): N 121.741 121.741 129.165 -7.424 RESID 4 (I): HA 3.950 3.950 4.246 -0.296 RESID 4 (I): H 8.157 8.157 7.769 0.388 RESID 5 (V): N 127.721 127.721 126.656 1.065 RESID 5 (V): HA 4.333 4.333 3.940 0.393 RESID 5 (V): H 8.678 8.678 8.355 0.323 RESID 6 (L): N 133.376 133.376 129.464 3.912 RESID 6 (L): HA 4.965 4.965 4.609 0.356 RESID 6 (L): H 9.644 9.644 8.257 1.387 RESID 7 (K): N 123.987 123.987 119.155 4.832 RESID 7 (K): HA 4.295 4.295 4.505 -0.210 RESID 7 (K): H 8.600 8.600 8.370 0.230 RESID 8 (A): N 124.059 124.059 128.091 -4.032 RESID 8 (A): HA 4.885 4.885 4.644 0.241 RESID 8 (A): H 8.640 8.640 8.582 0.058 RESID 9 (K): N 125.221 125.221 122.544 2.677 RESID 9 (K): HA 4.010 4.010 4.172 -0.162 RESID 9 (K): H 10.291 10.291 8.687 1.604 RESID 10 (N): N 114.013 114.013 116.793 -2.780 RESID 10 (N): HA 4.291 4.291 4.646 -0.355 RESID 10 (N): H 8.848 8.848 7.982 0.866 RESID 11 (G): N 110.695 110.695 107.726 2.969 RESID 11 (G): H 6.961 6.961 7.705 -0.744 RESID 12 (D): N 129.394 129.394 124.155 5.239 RESID 12 (D): HA 4.310 4.310 4.486 -0.176 RESID 12 (D): H 8.062 8.062 8.480 -0.418 RESID 13 (V): N 121.995 121.995 122.024 -0.029 RESID 13 (V): HA 4.182 4.182 4.225 -0.043 RESID 13 (V): H 8.586 8.586 8.393 0.193 RESID 14 (K): N 129.052 129.052 126.981 2.071 RESID 14 (K): HA 4.757 4.757 4.035 0.722 RESID 14 (K): H 9.015 9.015 8.122 0.893 RESID 15 (L): N 128.888 128.888 127.385 1.503 RESID 15 (L): HA 4.734 4.734 4.868 -0.134 RESID 15 (L): H 9.237 9.237 8.235 1.002 RESID 16 (P): HA 4.837 4.837 4.474 0.363 RESID 17 (H): N 132.791 132.791 122.735 10.056 RESID 17 (H): HA 1.649 1.649 4.006 -2.357 RESID 17 (H): H 7.135 7.135 9.038 -1.903 RESID 18 (K): N 119.290 119.290 119.623 -0.333 RESID 18 (K): HA 2.956 2.956 4.167 -1.211 RESID 18 (K): H 7.446 7.446 8.483 -1.037 RESID 19 (A): N 120.287 120.287 119.292 0.995 RESID 19 (A): HA 3.485 3.485 4.090 -0.605 RESID 19 (A): H 7.305 7.305 8.081 -0.776 RESID 20 (H): N 116.668 116.668 117.359 -0.691 RESID 20 (H): HA 2.573 2.573 4.264 -1.691 RESID 20 (H): H 6.618 6.618 9.037 -2.419 RESID 21 (Q): N 117.664 117.664 116.879 0.785 RESID 21 (Q): HA 4.026 4.026 4.082 -0.056 RESID 21 (Q): H 7.026 7.026 8.480 -1.454 RESID 22 (K): N 115.540 115.540 119.367 -3.827 RESID 22 (K): HA 4.013 4.013 4.283 -0.270 RESID 22 (K): H 6.749 6.749 7.995 -1.246 RESID 23 (A): N 120.162 120.162 121.825 -1.663 RESID 23 (A): HA 4.246 4.246 4.223 0.023 RESID 23 (A): H 7.009 7.009 8.242 -1.233 RESID 24 (V): N 120.084 120.084 118.218 1.866 RESID 24 (V): HA 4.614 4.614 4.469 0.145 RESID 24 (V): H 8.228 8.228 7.546 0.682 RESID 25 (P): HA 4.755 4.755 4.286 0.469 RESID 26 (D): N 116.823 116.823 119.088 -2.265 RESID 26 (D): HA 5.084 5.084 4.686 0.398 RESID 26 (D): H 7.790 7.790 8.375 -0.585 RESID 27 (C): N 123.015 123.015 125.462 -2.447 RESID 27 (C): HA 4.955 4.955 4.553 0.402 RESID 27 (C): H 8.561 8.561 8.696 -0.135 RESID 28 (K): N 115.314 115.314 120.260 -4.946 RESID 28 (K): HA 3.517 3.517 4.914 -1.397 RESID 28 (K): H 8.139 8.139 7.968 0.171 RESID 29 (K): N 118.227 118.227 120.696 -2.469 RESID 29 (K): HA 4.081 4.081 4.065 0.016 RESID 29 (K): H 7.727 7.727 8.422 -0.695 RESID 30 (C): N 111.351 111.351 113.677 -2.326 RESID 30 (C): HA 4.716 4.716 4.470 0.246 RESID 30 (C): H 6.391 6.391 8.155 -1.764 RESID 31 (H): N 118.380 118.380 118.650 -0.270 RESID 31 (H): HA 3.143 3.143 4.781 -1.638 RESID 31 (H): H 7.187 7.187 7.833 -0.646 RESID 32 (E): N 125.425 125.425 127.209 -1.784 RESID 32 (E): HA 3.742 3.742 4.098 -0.356 RESID 32 (E): H 7.993 7.993 8.817 -0.824 RESID 33 (K): N 114.958 114.958 119.226 -4.268 RESID 33 (K): HA 4.238 4.238 4.065 0.173 RESID 33 (K): H 8.269 8.269 8.491 -0.222 RESID 34 (G): N 107.549 107.549 103.862 3.687 RESID 34 (G): H 6.687 6.687 7.521 -0.834 RESID 35 (P): HA 0.774 0.774 3.242 -2.468 RESID 36 (G): N 108.941 108.941 112.061 -3.120 RESID 36 (G): H 3.990 3.990 6.895 -2.905 RESID 37 (K): N 117.153 117.153 119.189 -2.036 RESID 37 (K): HA 4.080 4.080 4.310 -0.230 RESID 37 (K): H 7.939 7.939 8.233 -0.294 RESID 38 (I): N 128.347 128.347 122.072 6.275 RESID 38 (I): HA 3.731 3.731 4.326 -0.595 RESID 38 (I): H 10.189 10.189 8.266 1.923 RESID 39 (E): N 130.732 130.732 127.081 3.651 RESID 39 (E): HA 4.091 4.091 4.414 -0.323 RESID 39 (E): H 8.648 8.648 8.747 -0.099 RESID 40 (G): N 113.178 113.178 113.513 -0.335 RESID 40 (G): H 9.180 9.180 8.803 0.377 RESID 41 (F): N 121.641 121.641 122.958 -1.317 RESID 41 (F): HA 4.484 4.484 4.438 0.046 RESID 41 (F): H 8.009 8.009 8.261 -0.252 RESID 42 (G): N 114.323 114.323 114.032 0.291 RESID 42 (G): H 5.985 5.985 7.890 -1.905 RESID 43 (K): N 122.849 122.849 120.063 2.786 RESID 43 (K): HA 2.366 2.366 4.176 -1.810 RESID 43 (K): H 8.990 8.990 7.464 1.526 RESID 44 (E): N 115.299 115.299 119.997 -4.698 RESID 44 (E): HA 3.154 3.154 4.004 -0.850 RESID 44 (E): H 8.112 8.112 8.582 -0.470 RESID 45 (M): N 117.944 117.944 117.064 0.880 RESID 45 (M): HA 3.998 3.998 4.037 -0.039 RESID 45 (M): H 7.584 7.584 7.943 -0.359 RESID 46 (A): N 121.955 121.955 121.932 0.023 RESID 46 (A): HA 4.186 4.186 4.092 0.094 RESID 46 (A): H 7.902 7.902 7.359 0.543 RESID 47 (H): N 113.351 113.351 114.647 -1.296 RESID 47 (H): HA 2.787 2.787 4.382 -1.595 RESID 47 (H): H 7.104 7.104 8.043 -0.939 RESID 48 (G): N 109.160 109.160 106.754 2.406 RESID 48 (G): H 6.696 6.696 7.756 -1.060 RESID 49 (K): N 124.625 124.625 123.711 0.914 RESID 49 (K): HA 3.761 3.761 4.135 -0.374 RESID 49 (K): H 8.734 8.734 8.483 0.251 RESID 50 (G): N 105.576 105.576 110.348 -4.772 RESID 50 (G): H 8.456 8.456 8.523 -0.067 RESID 51 (C): N 111.492 111.492 117.715 -6.223 RESID 51 (C): HA 5.596 5.596 4.421 1.175 RESID 51 (C): H 6.733 6.733 7.729 -0.996 RESID 52 (K): N 120.106 120.106 122.352 -2.246 RESID 52 (K): HA 2.538 2.538 4.324 -1.786 RESID 52 (K): H 7.982 7.982 8.335 -0.353 RESID 53 (G): N 102.100 102.100 107.481 -5.381 RESID 53 (G): H 8.436 8.436 8.702 -0.266 RESID 54 (C): N 121.145 121.145 121.511 -0.366 RESID 54 (C): HA 4.416 4.416 4.287 0.129 RESID 54 (C): H 6.596 6.596 8.342 -1.746 RESID 55 (H): N 117.698 117.698 119.522 -1.824 RESID 55 (H): HA 3.725 3.725 4.148 -0.423 RESID 55 (H): H 5.393 5.393 8.136 -2.743 RESID 56 (E): N 117.010 117.010 117.723 -0.713 RESID 56 (E): HA 3.653 3.653 4.151 -0.498 RESID 56 (E): H 8.000 8.000 9.173 -1.173 RESID 57 (E): N 120.653 120.653 118.759 1.894 RESID 57 (E): HA 4.032 4.032 4.224 -0.192 RESID 57 (E): H 7.584 7.584 7.786 -0.202 RESID 58 (M): N 115.249 115.249 116.698 -1.449 RESID 58 (M): HA 4.404 4.404 4.488 -0.084 RESID 58 (M): H 8.807 8.807 8.479 0.328 RESID 59 (K): N 114.434 114.434 115.149 -0.715 RESID 59 (K): HA 3.736 3.736 4.216 -0.480 RESID 59 (K): H 7.700 7.700 8.495 -0.795 RESID 60 (K): N 118.674 118.674 117.840 0.834 RESID 60 (K): HA 4.315 4.315 4.359 -0.044 RESID 60 (K): H 7.631 7.631 8.101 -0.470 RESID 61 (G): N 104.053 104.053 109.405 -5.352 RESID 61 (G): H 7.600 7.600 7.996 -0.396 RESID 62 (P): HA 3.968 3.968 4.679 -0.711 RESID 63 (T): N 108.819 108.819 109.786 -0.967 RESID 63 (T): HA 4.411 4.411 4.688 -0.277 RESID 63 (T): H 8.296 8.296 9.190 -0.894 RESID 64 (K): N 124.202 124.202 120.672 3.530 RESID 64 (K): HA 5.172 5.172 4.603 0.569 RESID 64 (K): H 8.449 8.449 7.728 0.721 RESID 65 (C): N 117.905 117.905 120.329 -2.424 RESID 65 (C): HA 4.840 4.840 4.408 0.432 RESID 65 (C): H 8.751 8.751 8.909 -0.158 RESID 66 (G): N 101.931 101.931 105.307 -3.376 RESID 66 (G): H 8.859 8.859 8.531 0.328 RESID 67 (E): N 116.570 116.570 118.074 -1.504 RESID 67 (E): HA 4.173 4.173 4.517 -0.344 RESID 67 (E): H 7.711 7.711 8.026 -0.315 RESID 68 (C): N 114.622 114.622 117.304 -2.682 RESID 68 (C): HA 4.682 4.682 4.529 0.153 RESID 68 (C): H 6.445 6.445 7.585 -1.140 RESID 69 (H): N 117.976 117.976 120.851 -2.875 RESID 69 (H): HA 2.758 2.758 4.740 -1.982 RESID 69 (H): H 6.882 6.882 7.948 -1.066 RESID 70 (K): N 123.658 123.658 126.149 -2.491 RESID 70 (K): HA 4.241 4.241 4.694 -0.453 RESID 70 (K): H 7.073 7.073 7.658 -0.585 N HA C CA CB H RESID 3 (D): -1.852 0.214 ----- ----- ----- -0.940 RESID 4 (I): -7.424 -0.296 ----- ----- ----- 0.388 RESID 5 (V): 1.065 0.393 ----- ----- ----- 0.323 RESID 6 (L): 3.912 0.356 ----- ----- ----- 1.387 RESID 7 (K): 4.832 -0.210 ----- ----- ----- 0.230 RESID 8 (A): -4.032 0.241 ----- ----- ----- 0.058 RESID 9 (K): 2.677 -0.162 ----- ----- ----- 1.604 RESID 10 (N): -2.780 -0.355 ----- ----- ----- 0.866 RESID 11 (G): 2.969 ----- ----- ----- ----- -0.744 RESID 12 (D): 5.239 -0.176 ----- ----- ----- -0.418 RESID 13 (V): -0.029 -0.043 ----- ----- ----- 0.193 RESID 14 (K): 2.071 0.722 ----- ----- ----- 0.893 RESID 15 (L): 1.503 -0.134 ----- ----- ----- 1.002 RESID 16 (P): ----- 0.363 ----- ----- ----- ----- RESID 17 (H): 10.056 -2.357 ----- ----- ----- -1.903 RESID 18 (K): -0.333 -1.211 ----- ----- ----- -1.037 RESID 19 (A): 0.995 -0.605 ----- ----- ----- -0.776 RESID 20 (H): -0.691 -1.691 ----- ----- ----- -2.419 RESID 21 (Q): 0.785 -0.056 ----- ----- ----- -1.454 RESID 22 (K): -3.827 -0.270 ----- ----- ----- -1.246 RESID 23 (A): -1.663 0.023 ----- ----- ----- -1.233 RESID 24 (V): 1.866 0.145 ----- ----- ----- 0.682 RESID 25 (P): ----- 0.469 ----- ----- ----- ----- RESID 26 (D): -2.265 0.398 ----- ----- ----- -0.585 RESID 27 (C): -2.447 0.402 ----- ----- ----- -0.135 RESID 28 (K): -4.946 -1.397 ----- ----- ----- 0.171 RESID 29 (K): -2.469 0.016 ----- ----- ----- -0.695 RESID 30 (C): -2.326 0.246 ----- ----- ----- -1.764 RESID 31 (H): -0.270 -1.638 ----- ----- ----- -0.646 RESID 32 (E): -1.784 -0.356 ----- ----- ----- -0.824 RESID 33 (K): -4.268 0.173 ----- ----- ----- -0.222 RESID 34 (G): 3.687 ----- ----- ----- ----- -0.834 RESID 35 (P): ----- -2.468 ----- ----- ----- ----- RESID 36 (G): -3.120 ----- ----- ----- ----- -2.905 RESID 37 (K): -2.036 -0.230 ----- ----- ----- -0.294 RESID 38 (I): 6.275 -0.595 ----- ----- ----- 1.923 RESID 39 (E): 3.651 -0.323 ----- ----- ----- -0.099 RESID 40 (G): -0.335 ----- ----- ----- ----- 0.377 RESID 41 (F): -1.317 0.046 ----- ----- ----- -0.252 RESID 42 (G): 0.291 ----- ----- ----- ----- -1.905 RESID 43 (K): 2.786 -1.810 ----- ----- ----- 1.526 RESID 44 (E): -4.698 -0.850 ----- ----- ----- -0.470 RESID 45 (M): 0.880 -0.039 ----- ----- ----- -0.359 RESID 46 (A): 0.023 0.094 ----- ----- ----- 0.543 RESID 47 (H): -1.296 -1.595 ----- ----- ----- -0.939 RESID 48 (G): 2.406 ----- ----- ----- ----- -1.060 RESID 49 (K): 0.914 -0.374 ----- ----- ----- 0.251 RESID 50 (G): -4.772 ----- ----- ----- ----- -0.067 RESID 51 (C): -6.223 1.175 ----- ----- ----- -0.996 RESID 52 (K): -2.246 -1.786 ----- ----- ----- -0.353 RESID 53 (G): -5.381 ----- ----- ----- ----- -0.266 RESID 54 (C): -0.366 0.129 ----- ----- ----- -1.746 RESID 55 (H): -1.824 -0.423 ----- ----- ----- -2.743 RESID 56 (E): -0.713 -0.498 ----- ----- ----- -1.173 RESID 57 (E): 1.894 -0.192 ----- ----- ----- -0.202 RESID 58 (M): -1.449 -0.084 ----- ----- ----- 0.328 RESID 59 (K): -0.715 -0.480 ----- ----- ----- -0.795 RESID 60 (K): 0.834 -0.044 ----- ----- ----- -0.470 RESID 61 (G): -5.352 ----- ----- ----- ----- -0.396 RESID 62 (P): ----- -0.711 ----- ----- ----- ----- RESID 63 (T): -0.967 -0.277 ----- ----- ----- -0.894 RESID 64 (K): 3.530 0.569 ----- ----- ----- 0.721 RESID 65 (C): -2.424 0.432 ----- ----- ----- -0.158 RESID 66 (G): -3.376 ----- ----- ----- ----- 0.328 RESID 67 (E): -1.504 -0.344 ----- ----- ----- -0.315 RESID 68 (C): -2.682 0.153 ----- ----- ----- -1.140 RESID 69 (H): -2.875 -1.982 ----- ----- ----- -1.066 RESID 70 (K): -2.491 -0.453 ----- ----- ----- -0.585 DATA CS_STAT_INFO N RMS: 3.249 ppm Count: 64 Average Difference: 0.569 +/- 3.224 ppm DATA CS_STAT_INFO HA RMS: 0.829 ppm Count: 79 Average Difference: 0.350 +/- 0.757 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.056 ppm Count: 64 Average Difference: 0.402 +/- 0.984 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.814 4.814 4.452 0.362 RESID 3 (D): N 117.096 117.096 118.592 -1.496 RESID 3 (D): HA 4.773 4.773 4.601 0.172 RESID 3 (D): H 7.358 7.358 8.171 -0.813 RESID 4 (I): N 121.741 121.741 127.893 -6.152 RESID 4 (I): HA 3.950 3.950 4.323 -0.373 RESID 4 (I): H 8.157 8.157 7.972 0.185 RESID 5 (V): N 127.721 127.721 127.655 0.066 RESID 5 (V): HA 4.333 4.333 4.025 0.308 RESID 5 (V): H 8.678 8.678 8.415 0.263 RESID 6 (L): N 133.376 133.376 128.948 4.428 RESID 6 (L): HA 4.965 4.965 4.564 0.401 RESID 6 (L): H 9.644 9.644 8.187 1.457 RESID 7 (K): N 123.987 123.987 122.223 1.764 RESID 7 (K): HA 4.295 4.295 4.289 0.006 RESID 7 (K): H 8.600 8.600 8.516 0.084 RESID 8 (A): N 124.059 124.059 128.366 -4.307 RESID 8 (A): HA 4.885 4.885 4.597 0.288 RESID 8 (A): H 8.640 8.640 8.620 0.020 RESID 9 (K): N 125.221 125.221 122.676 2.545 RESID 9 (K): HA 4.010 4.010 4.148 -0.138 RESID 9 (K): H 10.291 10.291 8.770 1.521 RESID 10 (N): N 114.013 114.013 115.998 -1.985 RESID 10 (N): HA 4.291 4.291 4.673 -0.382 RESID 10 (N): H 8.848 8.848 7.903 0.945 RESID 11 (G): N 110.695 110.695 107.670 3.025 RESID 11 (G): H 6.961 6.961 7.710 -0.749 RESID 12 (D): N 129.394 129.394 124.190 5.204 RESID 12 (D): HA 4.310 4.310 4.682 -0.372 RESID 12 (D): H 8.062 8.062 8.512 -0.450 RESID 13 (V): N 121.995 121.995 122.143 -0.148 RESID 13 (V): HA 4.182 4.182 4.412 -0.230 RESID 13 (V): H 8.586 8.586 8.186 0.400 RESID 14 (K): N 129.052 129.052 127.086 1.966 RESID 14 (K): HA 4.757 4.757 4.104 0.653 RESID 14 (K): H 9.015 9.015 8.257 0.758 RESID 15 (L): N 128.888 128.888 127.729 1.159 RESID 15 (L): HA 4.734 4.734 4.857 -0.123 RESID 15 (L): H 9.237 9.237 7.934 1.303 RESID 16 (P): HA 4.837 4.837 4.628 0.209 RESID 17 (H): N 132.791 132.791 123.624 9.167 RESID 17 (H): HA 1.649 1.649 3.998 -2.349 RESID 17 (H): H 7.135 7.135 8.709 -1.574 RESID 18 (K): N 119.290 119.290 119.791 -0.501 RESID 18 (K): HA 2.956 2.956 4.177 -1.221 RESID 18 (K): H 7.446 7.446 8.507 -1.061 RESID 19 (A): N 120.287 120.287 119.498 0.789 RESID 19 (A): HA 3.485 3.485 4.056 -0.571 RESID 19 (A): H 7.305 7.305 8.303 -0.998 RESID 20 (H): N 116.668 116.668 116.306 0.362 RESID 20 (H): HA 2.573 2.573 4.308 -1.735 RESID 20 (H): H 6.618 6.618 8.953 -2.335 RESID 21 (Q): N 117.664 117.664 116.672 0.992 RESID 21 (Q): HA 4.026 4.026 4.079 -0.053 RESID 21 (Q): H 7.026 7.026 8.190 -1.164 RESID 22 (K): N 115.540 115.540 118.758 -3.218 RESID 22 (K): HA 4.013 4.013 4.231 -0.218 RESID 22 (K): H 6.749 6.749 7.533 -0.784 RESID 23 (A): N 120.162 120.162 122.069 -1.907 RESID 23 (A): HA 4.246 4.246 4.217 0.029 RESID 23 (A): H 7.009 7.009 8.433 -1.424 RESID 24 (V): N 120.084 120.084 119.291 0.793 RESID 24 (V): HA 4.614 4.614 4.458 0.156 RESID 24 (V): H 8.228 8.228 7.519 0.709 RESID 25 (P): HA 4.755 4.755 4.591 0.164 RESID 26 (D): N 116.823 116.823 119.341 -2.518 RESID 26 (D): HA 5.084 5.084 4.683 0.401 RESID 26 (D): H 7.790 7.790 8.262 -0.472 RESID 27 (C): N 123.015 123.015 122.899 0.116 RESID 27 (C): HA 4.955 4.955 4.476 0.479 RESID 27 (C): H 8.561 8.561 8.798 -0.237 RESID 28 (K): N 115.314 115.314 119.533 -4.219 RESID 28 (K): HA 3.517 3.517 4.943 -1.426 RESID 28 (K): H 8.139 8.139 8.289 -0.150 RESID 29 (K): N 118.227 118.227 121.415 -3.188 RESID 29 (K): HA 4.081 4.081 4.073 0.008 RESID 29 (K): H 7.727 7.727 7.898 -0.171 RESID 30 (C): N 111.351 111.351 113.889 -2.538 RESID 30 (C): HA 4.716 4.716 4.479 0.237 RESID 30 (C): H 6.391 6.391 8.046 -1.655 RESID 31 (H): N 118.380 118.380 119.662 -1.282 RESID 31 (H): HA 3.143 3.143 4.853 -1.710 RESID 31 (H): H 7.187 7.187 7.984 -0.797 RESID 32 (E): N 125.425 125.425 126.252 -0.827 RESID 32 (E): HA 3.742 3.742 4.253 -0.511 RESID 32 (E): H 7.993 7.993 8.870 -0.877 RESID 33 (K): N 114.958 114.958 119.921 -4.963 RESID 33 (K): HA 4.238 4.238 4.085 0.153 RESID 33 (K): H 8.269 8.269 8.416 -0.147 RESID 34 (G): N 107.549 107.549 104.367 3.182 RESID 34 (G): H 6.687 6.687 7.629 -0.942 RESID 35 (P): HA 0.774 0.774 3.417 -2.643 RESID 36 (G): N 108.941 108.941 110.518 -1.577 RESID 36 (G): H 3.990 3.990 7.632 -3.642 RESID 37 (K): N 117.153 117.153 120.155 -3.002 RESID 37 (K): HA 4.080 4.080 4.295 -0.215 RESID 37 (K): H 7.939 7.939 8.317 -0.378 RESID 38 (I): N 128.347 128.347 122.891 5.456 RESID 38 (I): HA 3.731 3.731 4.267 -0.536 RESID 38 (I): H 10.189 10.189 8.250 1.939 RESID 39 (E): N 130.732 130.732 127.804 2.928 RESID 39 (E): HA 4.091 4.091 4.365 -0.274 RESID 39 (E): H 8.648 8.648 8.718 -0.070 RESID 40 (G): N 113.178 113.178 114.070 -0.892 RESID 40 (G): H 9.180 9.180 8.801 0.379 RESID 41 (F): N 121.641 121.641 122.281 -0.640 RESID 41 (F): HA 4.484 4.484 4.451 0.033 RESID 41 (F): H 8.009 8.009 8.011 -0.002 RESID 42 (G): N 114.323 114.323 113.730 0.593 RESID 42 (G): H 5.985 5.985 7.849 -1.864 RESID 43 (K): N 122.849 122.849 119.986 2.863 RESID 43 (K): HA 2.366 2.366 4.180 -1.814 RESID 43 (K): H 8.990 8.990 7.402 1.588 RESID 44 (E): N 115.299 115.299 120.397 -5.098 RESID 44 (E): HA 3.154 3.154 4.013 -0.859 RESID 44 (E): H 8.112 8.112 8.534 -0.422 RESID 45 (M): N 117.944 117.944 117.421 0.523 RESID 45 (M): HA 3.998 3.998 3.940 0.058 RESID 45 (M): H 7.584 7.584 8.059 -0.475 RESID 46 (A): N 121.955 121.955 120.687 1.268 RESID 46 (A): HA 4.186 4.186 4.071 0.115 RESID 46 (A): H 7.902 7.902 7.528 0.374 RESID 47 (H): N 113.351 113.351 116.940 -3.589 RESID 47 (H): HA 2.787 2.787 4.174 -1.387 RESID 47 (H): H 7.104 7.104 7.960 -0.856 RESID 48 (G): N 109.160 109.160 105.237 3.923 RESID 48 (G): H 6.696 6.696 7.912 -1.216 RESID 49 (K): N 124.625 124.625 123.006 1.619 RESID 49 (K): HA 3.761 3.761 4.050 -0.289 RESID 49 (K): H 8.734 8.734 8.505 0.229 RESID 50 (G): N 105.576 105.576 110.339 -4.763 RESID 50 (G): H 8.456 8.456 8.466 -0.010 RESID 51 (C): N 111.492 111.492 118.368 -6.876 RESID 51 (C): HA 5.596 5.596 4.360 1.236 RESID 51 (C): H 6.733 6.733 7.838 -1.105 RESID 52 (K): N 120.106 120.106 122.096 -1.990 RESID 52 (K): HA 2.538 2.538 4.314 -1.776 RESID 52 (K): H 7.982 7.982 8.791 -0.809 RESID 53 (G): N 102.100 102.100 107.425 -5.325 RESID 53 (G): H 8.436 8.436 8.551 -0.115 RESID 54 (C): N 121.145 121.145 121.340 -0.195 RESID 54 (C): HA 4.416 4.416 4.139 0.277 RESID 54 (C): H 6.596 6.596 8.368 -1.772 RESID 55 (H): N 117.698 117.698 119.439 -1.741 RESID 55 (H): HA 3.725 3.725 4.157 -0.432 RESID 55 (H): H 5.393 5.393 8.101 -2.708 RESID 56 (E): N 117.010 117.010 118.626 -1.616 RESID 56 (E): HA 3.653 3.653 4.241 -0.588 RESID 56 (E): H 8.000 8.000 9.276 -1.276 RESID 57 (E): N 120.653 120.653 119.636 1.017 RESID 57 (E): HA 4.032 4.032 4.237 -0.205 RESID 57 (E): H 7.584 7.584 7.988 -0.404 RESID 58 (M): N 115.249 115.249 116.653 -1.404 RESID 58 (M): HA 4.404 4.404 4.552 -0.148 RESID 58 (M): H 8.807 8.807 8.329 0.478 RESID 59 (K): N 114.434 114.434 116.555 -2.121 RESID 59 (K): HA 3.736 3.736 4.206 -0.470 RESID 59 (K): H 7.700 7.700 8.391 -0.691 RESID 60 (K): N 118.674 118.674 117.844 0.830 RESID 60 (K): HA 4.315 4.315 4.374 -0.059 RESID 60 (K): H 7.631 7.631 7.975 -0.344 RESID 61 (G): N 104.053 104.053 109.109 -5.056 RESID 61 (G): H 7.600 7.600 7.954 -0.354 RESID 62 (P): HA 3.968 3.968 4.610 -0.642 RESID 63 (T): N 108.819 108.819 111.252 -2.433 RESID 63 (T): HA 4.411 4.411 4.688 -0.277 RESID 63 (T): H 8.296 8.296 9.455 -1.159 RESID 64 (K): N 124.202 124.202 120.508 3.694 RESID 64 (K): HA 5.172 5.172 4.638 0.534 RESID 64 (K): H 8.449 8.449 7.518 0.931 RESID 65 (C): N 117.905 117.905 120.287 -2.382 RESID 65 (C): HA 4.840 4.840 4.407 0.433 RESID 65 (C): H 8.751 8.751 8.902 -0.151 RESID 66 (G): N 101.931 101.931 106.070 -4.139 RESID 66 (G): H 8.859 8.859 8.671 0.188 RESID 67 (E): N 116.570 116.570 118.903 -2.333 RESID 67 (E): HA 4.173 4.173 4.514 -0.341 RESID 67 (E): H 7.711 7.711 8.248 -0.537 RESID 68 (C): N 114.622 114.622 117.287 -2.665 RESID 68 (C): HA 4.682 4.682 4.541 0.141 RESID 68 (C): H 6.445 6.445 7.572 -1.127 RESID 69 (H): N 117.976 117.976 121.350 -3.374 RESID 69 (H): HA 2.758 2.758 4.877 -2.119 RESID 69 (H): H 6.882 6.882 7.964 -1.082 RESID 70 (K): N 123.658 123.658 125.897 -2.239 RESID 70 (K): HA 4.241 4.241 4.592 -0.351 RESID 70 (K): H 7.073 7.073 7.863 -0.790 N HA C CA CB H RESID 3 (D): -1.496 0.172 ----- ----- ----- -0.813 RESID 4 (I): -6.152 -0.373 ----- ----- ----- 0.185 RESID 5 (V): 0.066 0.308 ----- ----- ----- 0.263 RESID 6 (L): 4.428 0.401 ----- ----- ----- 1.457 RESID 7 (K): 1.764 0.006 ----- ----- ----- 0.084 RESID 8 (A): -4.307 0.288 ----- ----- ----- 0.020 RESID 9 (K): 2.545 -0.138 ----- ----- ----- 1.521 RESID 10 (N): -1.985 -0.382 ----- ----- ----- 0.945 RESID 11 (G): 3.025 ----- ----- ----- ----- -0.749 RESID 12 (D): 5.204 -0.372 ----- ----- ----- -0.450 RESID 13 (V): -0.148 -0.230 ----- ----- ----- 0.400 RESID 14 (K): 1.966 0.653 ----- ----- ----- 0.758 RESID 15 (L): 1.159 -0.123 ----- ----- ----- 1.303 RESID 16 (P): ----- 0.209 ----- ----- ----- ----- RESID 17 (H): 9.167 -2.349 ----- ----- ----- -1.574 RESID 18 (K): -0.501 -1.221 ----- ----- ----- -1.061 RESID 19 (A): 0.789 -0.571 ----- ----- ----- -0.998 RESID 20 (H): 0.362 -1.735 ----- ----- ----- -2.335 RESID 21 (Q): 0.992 -0.053 ----- ----- ----- -1.164 RESID 22 (K): -3.218 -0.218 ----- ----- ----- -0.784 RESID 23 (A): -1.907 0.029 ----- ----- ----- -1.424 RESID 24 (V): 0.793 0.156 ----- ----- ----- 0.709 RESID 25 (P): ----- 0.164 ----- ----- ----- ----- RESID 26 (D): -2.518 0.401 ----- ----- ----- -0.472 RESID 27 (C): 0.116 0.479 ----- ----- ----- -0.237 RESID 28 (K): -4.219 -1.426 ----- ----- ----- -0.150 RESID 29 (K): -3.188 0.008 ----- ----- ----- -0.171 RESID 30 (C): -2.538 0.237 ----- ----- ----- -1.655 RESID 31 (H): -1.282 -1.710 ----- ----- ----- -0.797 RESID 32 (E): -0.827 -0.511 ----- ----- ----- -0.877 RESID 33 (K): -4.963 0.153 ----- ----- ----- -0.147 RESID 34 (G): 3.182 ----- ----- ----- ----- -0.942 RESID 35 (P): ----- -2.643 ----- ----- ----- ----- RESID 36 (G): -1.577 ----- ----- ----- ----- -3.642 RESID 37 (K): -3.002 -0.215 ----- ----- ----- -0.378 RESID 38 (I): 5.456 -0.536 ----- ----- ----- 1.939 RESID 39 (E): 2.928 -0.274 ----- ----- ----- -0.070 RESID 40 (G): -0.892 ----- ----- ----- ----- 0.379 RESID 41 (F): -0.640 0.033 ----- ----- ----- -0.002 RESID 42 (G): 0.593 ----- ----- ----- ----- -1.864 RESID 43 (K): 2.863 -1.814 ----- ----- ----- 1.588 RESID 44 (E): -5.098 -0.859 ----- ----- ----- -0.422 RESID 45 (M): 0.523 0.058 ----- ----- ----- -0.475 RESID 46 (A): 1.268 0.115 ----- ----- ----- 0.374 RESID 47 (H): -3.589 -1.387 ----- ----- ----- -0.856 RESID 48 (G): 3.923 ----- ----- ----- ----- -1.216 RESID 49 (K): 1.619 -0.289 ----- ----- ----- 0.229 RESID 50 (G): -4.763 ----- ----- ----- ----- -0.010 RESID 51 (C): -6.876 1.236 ----- ----- ----- -1.105 RESID 52 (K): -1.990 -1.776 ----- ----- ----- -0.809 RESID 53 (G): -5.325 ----- ----- ----- ----- -0.115 RESID 54 (C): -0.195 0.277 ----- ----- ----- -1.772 RESID 55 (H): -1.741 -0.432 ----- ----- ----- -2.708 RESID 56 (E): -1.616 -0.588 ----- ----- ----- -1.276 RESID 57 (E): 1.017 -0.205 ----- ----- ----- -0.404 RESID 58 (M): -1.404 -0.148 ----- ----- ----- 0.478 RESID 59 (K): -2.121 -0.470 ----- ----- ----- -0.691 RESID 60 (K): 0.830 -0.059 ----- ----- ----- -0.344 RESID 61 (G): -5.056 ----- ----- ----- ----- -0.354 RESID 62 (P): ----- -0.642 ----- ----- ----- ----- RESID 63 (T): -2.433 -0.277 ----- ----- ----- -1.159 RESID 64 (K): 3.694 0.534 ----- ----- ----- 0.931 RESID 65 (C): -2.382 0.433 ----- ----- ----- -0.151 RESID 66 (G): -4.139 ----- ----- ----- ----- 0.188 RESID 67 (E): -2.333 -0.341 ----- ----- ----- -0.537 RESID 68 (C): -2.665 0.141 ----- ----- ----- -1.127 RESID 69 (H): -3.374 -2.119 ----- ----- ----- -1.082 RESID 70 (K): -2.239 -0.351 ----- ----- ----- -0.790 DATA CS_STAT_INFO N RMS: 3.170 ppm Count: 64 Average Difference: 0.694 +/- 3.117 ppm DATA CS_STAT_INFO HA RMS: 0.840 ppm Count: 79 Average Difference: 0.359 +/- 0.764 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.090 ppm Count: 64 Average Difference: 0.413 +/- 1.017 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.814 4.814 4.478 0.336 RESID 3 (D): N 117.096 117.096 117.744 -0.648 RESID 3 (D): HA 4.773 4.773 4.547 0.226 RESID 3 (D): H 7.358 7.358 8.366 -1.008 RESID 4 (I): N 121.741 121.741 125.628 -3.887 RESID 4 (I): HA 3.950 3.950 4.247 -0.297 RESID 4 (I): H 8.157 8.157 7.688 0.469 RESID 5 (V): N 127.721 127.721 127.623 0.098 RESID 5 (V): HA 4.333 4.333 3.950 0.383 RESID 5 (V): H 8.678 8.678 8.375 0.303 RESID 6 (L): N 133.376 133.376 129.039 4.337 RESID 6 (L): HA 4.965 4.965 4.525 0.440 RESID 6 (L): H 9.644 9.644 8.214 1.430 RESID 7 (K): N 123.987 123.987 122.071 1.916 RESID 7 (K): HA 4.295 4.295 4.333 -0.038 RESID 7 (K): H 8.600 8.600 8.510 0.090 RESID 8 (A): N 124.059 124.059 128.560 -4.501 RESID 8 (A): HA 4.885 4.885 4.682 0.203 RESID 8 (A): H 8.640 8.640 8.484 0.156 RESID 9 (K): N 125.221 125.221 122.358 2.863 RESID 9 (K): HA 4.010 4.010 4.167 -0.157 RESID 9 (K): H 10.291 10.291 8.690 1.601 RESID 10 (N): N 114.013 114.013 117.200 -3.187 RESID 10 (N): HA 4.291 4.291 4.662 -0.371 RESID 10 (N): H 8.848 8.848 7.946 0.902 RESID 11 (G): N 110.695 110.695 107.739 2.956 RESID 11 (G): H 6.961 6.961 7.751 -0.790 RESID 12 (D): N 129.394 129.394 124.373 5.021 RESID 12 (D): HA 4.310 4.310 4.676 -0.366 RESID 12 (D): H 8.062 8.062 8.537 -0.475 RESID 13 (V): N 121.995 121.995 120.411 1.584 RESID 13 (V): HA 4.182 4.182 4.419 -0.237 RESID 13 (V): H 8.586 8.586 8.339 0.247 RESID 14 (K): N 129.052 129.052 127.837 1.215 RESID 14 (K): HA 4.757 4.757 4.161 0.596 RESID 14 (K): H 9.015 9.015 8.290 0.725 RESID 15 (L): N 128.888 128.888 127.647 1.241 RESID 15 (L): HA 4.734 4.734 4.875 -0.141 RESID 15 (L): H 9.237 9.237 8.243 0.994 RESID 16 (P): HA 4.837 4.837 4.520 0.317 RESID 17 (H): N 132.791 132.791 122.762 10.029 RESID 17 (H): HA 1.649 1.649 3.985 -2.336 RESID 17 (H): H 7.135 7.135 9.129 -1.994 RESID 18 (K): N 119.290 119.290 119.804 -0.514 RESID 18 (K): HA 2.956 2.956 4.162 -1.206 RESID 18 (K): H 7.446 7.446 8.466 -1.020 RESID 19 (A): N 120.287 120.287 119.310 0.977 RESID 19 (A): HA 3.485 3.485 4.094 -0.609 RESID 19 (A): H 7.305 7.305 8.100 -0.795 RESID 20 (H): N 116.668 116.668 117.492 -0.824 RESID 20 (H): HA 2.573 2.573 4.247 -1.674 RESID 20 (H): H 6.618 6.618 9.080 -2.462 RESID 21 (Q): N 117.664 117.664 116.687 0.977 RESID 21 (Q): HA 4.026 4.026 4.044 -0.018 RESID 21 (Q): H 7.026 7.026 8.533 -1.507 RESID 22 (K): N 115.540 115.540 119.375 -3.835 RESID 22 (K): HA 4.013 4.013 4.275 -0.262 RESID 22 (K): H 6.749 6.749 8.021 -1.272 RESID 23 (A): N 120.162 120.162 121.262 -1.100 RESID 23 (A): HA 4.246 4.246 4.241 0.005 RESID 23 (A): H 7.009 7.009 8.040 -1.031 RESID 24 (V): N 120.084 120.084 118.048 2.036 RESID 24 (V): HA 4.614 4.614 4.492 0.121 RESID 24 (V): H 8.228 8.228 7.557 0.671 RESID 25 (P): HA 4.755 4.755 4.276 0.479 RESID 26 (D): N 116.823 116.823 118.157 -1.334 RESID 26 (D): HA 5.084 5.084 4.723 0.361 RESID 26 (D): H 7.790 7.790 8.044 -0.254 RESID 27 (C): N 123.015 123.015 124.380 -1.365 RESID 27 (C): HA 4.955 4.955 4.436 0.519 RESID 27 (C): H 8.561 8.561 8.510 0.051 RESID 28 (K): N 115.314 115.314 119.534 -4.220 RESID 28 (K): HA 3.517 3.517 4.937 -1.420 RESID 28 (K): H 8.139 8.139 8.164 -0.025 RESID 29 (K): N 118.227 118.227 121.454 -3.227 RESID 29 (K): HA 4.081 4.081 4.079 0.002 RESID 29 (K): H 7.727 7.727 7.890 -0.163 RESID 30 (C): N 111.351 111.351 113.862 -2.511 RESID 30 (C): HA 4.716 4.716 4.500 0.216 RESID 30 (C): H 6.391 6.391 8.148 -1.757 RESID 31 (H): N 118.380 118.380 119.640 -1.260 RESID 31 (H): HA 3.143 3.143 4.826 -1.683 RESID 31 (H): H 7.187 7.187 7.993 -0.806 RESID 32 (E): N 125.425 125.425 126.213 -0.788 RESID 32 (E): HA 3.742 3.742 4.201 -0.459 RESID 32 (E): H 7.993 7.993 8.855 -0.862 RESID 33 (K): N 114.958 114.958 119.621 -4.663 RESID 33 (K): HA 4.238 4.238 4.083 0.155 RESID 33 (K): H 8.269 8.269 8.422 -0.153 RESID 34 (G): N 107.549 107.549 104.389 3.160 RESID 34 (G): H 6.687 6.687 7.620 -0.933 RESID 35 (P): HA 0.774 0.774 3.300 -2.526 RESID 36 (G): N 108.941 108.941 109.787 -0.846 RESID 36 (G): H 3.990 3.990 7.422 -3.432 RESID 37 (K): N 117.153 117.153 119.663 -2.510 RESID 37 (K): HA 4.080 4.080 4.146 -0.066 RESID 37 (K): H 7.939 7.939 8.198 -0.259 RESID 38 (I): N 128.347 128.347 121.749 6.598 RESID 38 (I): HA 3.731 3.731 4.333 -0.602 RESID 38 (I): H 10.189 10.189 8.304 1.885 RESID 39 (E): N 130.732 130.732 127.445 3.287 RESID 39 (E): HA 4.091 4.091 4.392 -0.301 RESID 39 (E): H 8.648 8.648 8.707 -0.059 RESID 40 (G): N 113.178 113.178 114.465 -1.287 RESID 40 (G): H 9.180 9.180 8.637 0.543 RESID 41 (F): N 121.641 121.641 124.096 -2.455 RESID 41 (F): HA 4.484 4.484 4.330 0.154 RESID 41 (F): H 8.009 8.009 8.170 -0.161 RESID 42 (G): N 114.323 114.323 113.217 1.106 RESID 42 (G): H 5.985 5.985 8.304 -2.319 RESID 43 (K): N 122.849 122.849 119.226 3.623 RESID 43 (K): HA 2.366 2.366 4.058 -1.692 RESID 43 (K): H 8.990 8.990 7.528 1.462 RESID 44 (E): N 115.299 115.299 119.514 -4.215 RESID 44 (E): HA 3.154 3.154 4.022 -0.868 RESID 44 (E): H 8.112 8.112 8.617 -0.505 RESID 45 (M): N 117.944 117.944 117.284 0.660 RESID 45 (M): HA 3.998 3.998 4.031 -0.033 RESID 45 (M): H 7.584 7.584 7.899 -0.315 RESID 46 (A): N 121.955 121.955 121.897 0.058 RESID 46 (A): HA 4.186 4.186 4.007 0.179 RESID 46 (A): H 7.902 7.902 7.232 0.670 RESID 47 (H): N 113.351 113.351 114.411 -1.060 RESID 47 (H): HA 2.787 2.787 4.412 -1.625 RESID 47 (H): H 7.104 7.104 7.994 -0.890 RESID 48 (G): N 109.160 109.160 107.061 2.099 RESID 48 (G): H 6.696 6.696 7.803 -1.107 RESID 49 (K): N 124.625 124.625 123.960 0.665 RESID 49 (K): HA 3.761 3.761 4.170 -0.409 RESID 49 (K): H 8.734 8.734 8.482 0.252 RESID 50 (G): N 105.576 105.576 109.457 -3.881 RESID 50 (G): H 8.456 8.456 8.579 -0.123 RESID 51 (C): N 111.492 111.492 117.724 -6.232 RESID 51 (C): HA 5.596 5.596 4.440 1.156 RESID 51 (C): H 6.733 6.733 7.624 -0.891 RESID 52 (K): N 120.106 120.106 122.473 -2.367 RESID 52 (K): HA 2.538 2.538 4.292 -1.754 RESID 52 (K): H 7.982 7.982 8.255 -0.273 RESID 53 (G): N 102.100 102.100 107.528 -5.428 RESID 53 (G): H 8.436 8.436 8.786 -0.350 RESID 54 (C): N 121.145 121.145 121.716 -0.571 RESID 54 (C): HA 4.416 4.416 4.281 0.135 RESID 54 (C): H 6.596 6.596 8.312 -1.716 RESID 55 (H): N 117.698 117.698 119.544 -1.846 RESID 55 (H): HA 3.725 3.725 4.131 -0.406 RESID 55 (H): H 5.393 5.393 8.288 -2.895 RESID 56 (E): N 117.010 117.010 118.427 -1.417 RESID 56 (E): HA 3.653 3.653 4.206 -0.553 RESID 56 (E): H 8.000 8.000 9.277 -1.277 RESID 57 (E): N 120.653 120.653 119.890 0.763 RESID 57 (E): HA 4.032 4.032 4.237 -0.205 RESID 57 (E): H 7.584 7.584 7.848 -0.264 RESID 58 (M): N 115.249 115.249 117.569 -2.320 RESID 58 (M): HA 4.404 4.404 4.431 -0.027 RESID 58 (M): H 8.807 8.807 8.616 0.191 RESID 59 (K): N 114.434 114.434 116.210 -1.776 RESID 59 (K): HA 3.736 3.736 4.159 -0.423 RESID 59 (K): H 7.700 7.700 8.358 -0.658 RESID 60 (K): N 118.674 118.674 117.994 0.680 RESID 60 (K): HA 4.315 4.315 4.382 -0.067 RESID 60 (K): H 7.631 7.631 8.153 -0.522 RESID 61 (G): N 104.053 104.053 109.116 -5.063 RESID 61 (G): H 7.600 7.600 7.921 -0.321 RESID 62 (P): HA 3.968 3.968 4.330 -0.362 RESID 63 (T): N 108.819 108.819 110.854 -2.035 RESID 63 (T): HA 4.411 4.411 4.673 -0.262 RESID 63 (T): H 8.296 8.296 9.203 -0.907 RESID 64 (K): N 124.202 124.202 120.313 3.889 RESID 64 (K): HA 5.172 5.172 4.559 0.613 RESID 64 (K): H 8.449 8.449 7.524 0.925 RESID 65 (C): N 117.905 117.905 119.811 -1.906 RESID 65 (C): HA 4.840 4.840 4.434 0.406 RESID 65 (C): H 8.751 8.751 8.865 -0.114 RESID 66 (G): N 101.931 101.931 105.621 -3.690 RESID 66 (G): H 8.859 8.859 8.339 0.520 RESID 67 (E): N 116.570 116.570 118.011 -1.441 RESID 67 (E): HA 4.173 4.173 4.573 -0.400 RESID 67 (E): H 7.711 7.711 7.850 -0.139 RESID 68 (C): N 114.622 114.622 117.288 -2.666 RESID 68 (C): HA 4.682 4.682 4.553 0.129 RESID 68 (C): H 6.445 6.445 7.582 -1.137 RESID 69 (H): N 117.976 117.976 121.394 -3.418 RESID 69 (H): HA 2.758 2.758 4.900 -2.142 RESID 69 (H): H 6.882 6.882 7.962 -1.080 RESID 70 (K): N 123.658 123.658 125.972 -2.314 RESID 70 (K): HA 4.241 4.241 4.587 -0.346 RESID 70 (K): H 7.073 7.073 7.765 -0.692 N HA C CA CB H RESID 3 (D): -0.648 0.226 ----- ----- ----- -1.008 RESID 4 (I): -3.887 -0.297 ----- ----- ----- 0.469 RESID 5 (V): 0.098 0.383 ----- ----- ----- 0.303 RESID 6 (L): 4.337 0.440 ----- ----- ----- 1.430 RESID 7 (K): 1.916 -0.038 ----- ----- ----- 0.090 RESID 8 (A): -4.501 0.203 ----- ----- ----- 0.156 RESID 9 (K): 2.863 -0.157 ----- ----- ----- 1.601 RESID 10 (N): -3.187 -0.371 ----- ----- ----- 0.902 RESID 11 (G): 2.956 ----- ----- ----- ----- -0.790 RESID 12 (D): 5.021 -0.366 ----- ----- ----- -0.475 RESID 13 (V): 1.584 -0.237 ----- ----- ----- 0.247 RESID 14 (K): 1.215 0.596 ----- ----- ----- 0.725 RESID 15 (L): 1.241 -0.141 ----- ----- ----- 0.994 RESID 16 (P): ----- 0.317 ----- ----- ----- ----- RESID 17 (H): 10.029 -2.336 ----- ----- ----- -1.994 RESID 18 (K): -0.514 -1.206 ----- ----- ----- -1.020 RESID 19 (A): 0.977 -0.609 ----- ----- ----- -0.795 RESID 20 (H): -0.824 -1.674 ----- ----- ----- -2.462 RESID 21 (Q): 0.977 -0.018 ----- ----- ----- -1.507 RESID 22 (K): -3.835 -0.262 ----- ----- ----- -1.272 RESID 23 (A): -1.100 0.005 ----- ----- ----- -1.031 RESID 24 (V): 2.036 0.121 ----- ----- ----- 0.671 RESID 25 (P): ----- 0.479 ----- ----- ----- ----- RESID 26 (D): -1.334 0.361 ----- ----- ----- -0.254 RESID 27 (C): -1.365 0.519 ----- ----- ----- 0.051 RESID 28 (K): -4.220 -1.420 ----- ----- ----- -0.025 RESID 29 (K): -3.227 0.002 ----- ----- ----- -0.163 RESID 30 (C): -2.511 0.216 ----- ----- ----- -1.757 RESID 31 (H): -1.260 -1.683 ----- ----- ----- -0.806 RESID 32 (E): -0.788 -0.459 ----- ----- ----- -0.862 RESID 33 (K): -4.663 0.155 ----- ----- ----- -0.153 RESID 34 (G): 3.160 ----- ----- ----- ----- -0.933 RESID 35 (P): ----- -2.526 ----- ----- ----- ----- RESID 36 (G): -0.846 ----- ----- ----- ----- -3.432 RESID 37 (K): -2.510 -0.066 ----- ----- ----- -0.259 RESID 38 (I): 6.598 -0.602 ----- ----- ----- 1.885 RESID 39 (E): 3.287 -0.301 ----- ----- ----- -0.059 RESID 40 (G): -1.287 ----- ----- ----- ----- 0.543 RESID 41 (F): -2.455 0.154 ----- ----- ----- -0.161 RESID 42 (G): 1.106 ----- ----- ----- ----- -2.319 RESID 43 (K): 3.623 -1.692 ----- ----- ----- 1.462 RESID 44 (E): -4.215 -0.868 ----- ----- ----- -0.505 RESID 45 (M): 0.660 -0.033 ----- ----- ----- -0.315 RESID 46 (A): 0.058 0.179 ----- ----- ----- 0.670 RESID 47 (H): -1.060 -1.625 ----- ----- ----- -0.890 RESID 48 (G): 2.099 ----- ----- ----- ----- -1.107 RESID 49 (K): 0.665 -0.409 ----- ----- ----- 0.252 RESID 50 (G): -3.881 ----- ----- ----- ----- -0.123 RESID 51 (C): -6.232 1.156 ----- ----- ----- -0.891 RESID 52 (K): -2.367 -1.754 ----- ----- ----- -0.273 RESID 53 (G): -5.428 ----- ----- ----- ----- -0.350 RESID 54 (C): -0.571 0.135 ----- ----- ----- -1.716 RESID 55 (H): -1.846 -0.406 ----- ----- ----- -2.895 RESID 56 (E): -1.417 -0.553 ----- ----- ----- -1.277 RESID 57 (E): 0.763 -0.205 ----- ----- ----- -0.264 RESID 58 (M): -2.320 -0.027 ----- ----- ----- 0.191 RESID 59 (K): -1.776 -0.423 ----- ----- ----- -0.658 RESID 60 (K): 0.680 -0.067 ----- ----- ----- -0.522 RESID 61 (G): -5.063 ----- ----- ----- ----- -0.321 RESID 62 (P): ----- -0.362 ----- ----- ----- ----- RESID 63 (T): -2.035 -0.262 ----- ----- ----- -0.907 RESID 64 (K): 3.889 0.613 ----- ----- ----- 0.925 RESID 65 (C): -1.906 0.406 ----- ----- ----- -0.114 RESID 66 (G): -3.690 ----- ----- ----- ----- 0.520 RESID 67 (E): -1.441 -0.400 ----- ----- ----- -0.139 RESID 68 (C): -2.666 0.129 ----- ----- ----- -1.137 RESID 69 (H): -3.418 -2.142 ----- ----- ----- -1.080 RESID 70 (K): -2.314 -0.346 ----- ----- ----- -0.692 DATA CS_STAT_INFO N RMS: 3.092 ppm Count: 64 Average Difference: 0.575 +/- 3.062 ppm DATA CS_STAT_INFO HA RMS: 0.840 ppm Count: 79 Average Difference: 0.354 +/- 0.766 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.102 ppm Count: 64 Average Difference: 0.400 +/- 1.035 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.814 4.814 4.441 0.373 RESID 3 (D): N 117.096 117.096 118.046 -0.950 RESID 3 (D): HA 4.773 4.773 4.555 0.218 RESID 3 (D): H 7.358 7.358 8.380 -1.022 RESID 4 (I): N 121.741 121.741 125.976 -4.235 RESID 4 (I): HA 3.950 3.950 4.198 -0.248 RESID 4 (I): H 8.157 8.157 7.632 0.525 RESID 5 (V): N 127.721 127.721 127.509 0.212 RESID 5 (V): HA 4.333 4.333 3.968 0.365 RESID 5 (V): H 8.678 8.678 8.347 0.331 RESID 6 (L): N 133.376 133.376 129.538 3.838 RESID 6 (L): HA 4.965 4.965 4.604 0.361 RESID 6 (L): H 9.644 9.644 8.292 1.352 RESID 7 (K): N 123.987 123.987 121.710 2.277 RESID 7 (K): HA 4.295 4.295 4.368 -0.073 RESID 7 (K): H 8.600 8.600 8.534 0.066 RESID 8 (A): N 124.059 124.059 128.485 -4.426 RESID 8 (A): HA 4.885 4.885 4.579 0.306 RESID 8 (A): H 8.640 8.640 8.470 0.170 RESID 9 (K): N 125.221 125.221 122.747 2.474 RESID 9 (K): HA 4.010 4.010 4.149 -0.139 RESID 9 (K): H 10.291 10.291 8.759 1.532 RESID 10 (N): N 114.013 114.013 115.832 -1.819 RESID 10 (N): HA 4.291 4.291 4.655 -0.364 RESID 10 (N): H 8.848 8.848 7.917 0.931 RESID 11 (G): N 110.695 110.695 107.785 2.910 RESID 11 (G): H 6.961 6.961 7.727 -0.766 RESID 12 (D): N 129.394 129.394 124.583 4.811 RESID 12 (D): HA 4.310 4.310 4.624 -0.314 RESID 12 (D): H 8.062 8.062 8.398 -0.336 RESID 13 (V): N 121.995 121.995 122.116 -0.121 RESID 13 (V): HA 4.182 4.182 4.398 -0.216 RESID 13 (V): H 8.586 8.586 8.316 0.270 RESID 14 (K): N 129.052 129.052 126.922 2.130 RESID 14 (K): HA 4.757 4.757 4.127 0.630 RESID 14 (K): H 9.015 9.015 8.169 0.846 RESID 15 (L): N 128.888 128.888 127.314 1.574 RESID 15 (L): HA 4.734 4.734 4.855 -0.121 RESID 15 (L): H 9.237 9.237 8.192 1.045 RESID 16 (P): HA 4.837 4.837 4.520 0.317 RESID 17 (H): N 132.791 132.791 122.793 9.998 RESID 17 (H): HA 1.649 1.649 3.999 -2.350 RESID 17 (H): H 7.135 7.135 9.112 -1.977 RESID 18 (K): N 119.290 119.290 120.087 -0.797 RESID 18 (K): HA 2.956 2.956 4.148 -1.192 RESID 18 (K): H 7.446 7.446 8.489 -1.043 RESID 19 (A): N 120.287 120.287 121.497 -1.210 RESID 19 (A): HA 3.485 3.485 4.075 -0.590 RESID 19 (A): H 7.305 7.305 8.300 -0.995 RESID 20 (H): N 116.668 116.668 117.273 -0.605 RESID 20 (H): HA 2.573 2.573 4.272 -1.699 RESID 20 (H): H 6.618 6.618 9.084 -2.466 RESID 21 (Q): N 117.664 117.664 116.544 1.120 RESID 21 (Q): HA 4.026 4.026 4.117 -0.091 RESID 21 (Q): H 7.026 7.026 8.325 -1.299 RESID 22 (K): N 115.540 115.540 118.960 -3.420 RESID 22 (K): HA 4.013 4.013 4.276 -0.263 RESID 22 (K): H 6.749 6.749 7.876 -1.127 RESID 23 (A): N 120.162 120.162 121.758 -1.596 RESID 23 (A): HA 4.246 4.246 4.213 0.033 RESID 23 (A): H 7.009 7.009 8.323 -1.314 RESID 24 (V): N 120.084 120.084 119.195 0.889 RESID 24 (V): HA 4.614 4.614 4.524 0.090 RESID 24 (V): H 8.228 8.228 7.530 0.698 RESID 25 (P): HA 4.755 4.755 4.596 0.159 RESID 26 (D): N 116.823 116.823 119.689 -2.866 RESID 26 (D): HA 5.084 5.084 4.698 0.386 RESID 26 (D): H 7.790 7.790 8.511 -0.721 RESID 27 (C): N 123.015 123.015 123.169 -0.154 RESID 27 (C): HA 4.955 4.955 4.467 0.488 RESID 27 (C): H 8.561 8.561 8.768 -0.207 RESID 28 (K): N 115.314 115.314 119.543 -4.229 RESID 28 (K): HA 3.517 3.517 4.954 -1.437 RESID 28 (K): H 8.139 8.139 8.289 -0.150 RESID 29 (K): N 118.227 118.227 120.175 -1.948 RESID 29 (K): HA 4.081 4.081 4.049 0.032 RESID 29 (K): H 7.727 7.727 7.945 -0.218 RESID 30 (C): N 111.351 111.351 114.446 -3.095 RESID 30 (C): HA 4.716 4.716 4.445 0.271 RESID 30 (C): H 6.391 6.391 8.082 -1.691 RESID 31 (H): N 118.380 118.380 118.779 -0.399 RESID 31 (H): HA 3.143 3.143 4.828 -1.685 RESID 31 (H): H 7.187 7.187 7.861 -0.674 RESID 32 (E): N 125.425 125.425 126.767 -1.342 RESID 32 (E): HA 3.742 3.742 4.176 -0.434 RESID 32 (E): H 7.993 7.993 8.841 -0.848 RESID 33 (K): N 114.958 114.958 119.596 -4.638 RESID 33 (K): HA 4.238 4.238 4.073 0.165 RESID 33 (K): H 8.269 8.269 8.498 -0.229 RESID 34 (G): N 107.549 107.549 104.324 3.225 RESID 34 (G): H 6.687 6.687 7.628 -0.941 RESID 35 (P): HA 0.774 0.774 3.389 -2.615 RESID 36 (G): N 108.941 108.941 110.578 -1.637 RESID 36 (G): H 3.990 3.990 7.677 -3.687 RESID 37 (K): N 117.153 117.153 120.292 -3.139 RESID 37 (K): HA 4.080 4.080 4.312 -0.232 RESID 37 (K): H 7.939 7.939 8.324 -0.385 RESID 38 (I): N 128.347 128.347 123.115 5.232 RESID 38 (I): HA 3.731 3.731 4.313 -0.582 RESID 38 (I): H 10.189 10.189 8.234 1.955 RESID 39 (E): N 130.732 130.732 127.371 3.361 RESID 39 (E): HA 4.091 4.091 4.383 -0.292 RESID 39 (E): H 8.648 8.648 8.753 -0.105 RESID 40 (G): N 113.178 113.178 114.752 -1.574 RESID 40 (G): H 9.180 9.180 8.664 0.516 RESID 41 (F): N 121.641 121.641 122.877 -1.236 RESID 41 (F): HA 4.484 4.484 4.718 -0.234 RESID 41 (F): H 8.009 8.009 8.042 -0.033 RESID 42 (G): N 114.323 114.323 111.548 2.775 RESID 42 (G): H 5.985 5.985 7.698 -1.713 RESID 43 (K): N 122.849 122.849 119.509 3.340 RESID 43 (K): HA 2.366 2.366 4.064 -1.698 RESID 43 (K): H 8.990 8.990 7.432 1.558 RESID 44 (E): N 115.299 115.299 119.950 -4.651 RESID 44 (E): HA 3.154 3.154 4.023 -0.869 RESID 44 (E): H 8.112 8.112 8.613 -0.501 RESID 45 (M): N 117.944 117.944 118.689 -0.745 RESID 45 (M): HA 3.998 3.998 4.083 -0.085 RESID 45 (M): H 7.584 7.584 7.865 -0.281 RESID 46 (A): N 121.955 121.955 122.026 -0.071 RESID 46 (A): HA 4.186 4.186 4.093 0.093 RESID 46 (A): H 7.902 7.902 7.328 0.574 RESID 47 (H): N 113.351 113.351 114.643 -1.292 RESID 47 (H): HA 2.787 2.787 4.373 -1.586 RESID 47 (H): H 7.104 7.104 8.106 -1.002 RESID 48 (G): N 109.160 109.160 106.782 2.378 RESID 48 (G): H 6.696 6.696 7.779 -1.083 RESID 49 (K): N 124.625 124.625 123.344 1.281 RESID 49 (K): HA 3.761 3.761 4.032 -0.271 RESID 49 (K): H 8.734 8.734 8.515 0.219 RESID 50 (G): N 105.576 105.576 109.876 -4.300 RESID 50 (G): H 8.456 8.456 8.552 -0.096 RESID 51 (C): N 111.492 111.492 117.589 -6.097 RESID 51 (C): HA 5.596 5.596 4.455 1.141 RESID 51 (C): H 6.733 6.733 7.761 -1.028 RESID 52 (K): N 120.106 120.106 122.395 -2.289 RESID 52 (K): HA 2.538 2.538 4.322 -1.784 RESID 52 (K): H 7.982 7.982 8.322 -0.340 RESID 53 (G): N 102.100 102.100 107.510 -5.410 RESID 53 (G): H 8.436 8.436 8.686 -0.250 RESID 54 (C): N 121.145 121.145 121.575 -0.430 RESID 54 (C): HA 4.416 4.416 4.139 0.277 RESID 54 (C): H 6.596 6.596 8.212 -1.616 RESID 55 (H): N 117.698 117.698 119.554 -1.856 RESID 55 (H): HA 3.725 3.725 4.089 -0.364 RESID 55 (H): H 5.393 5.393 8.129 -2.736 RESID 56 (E): N 117.010 117.010 117.461 -0.451 RESID 56 (E): HA 3.653 3.653 4.150 -0.497 RESID 56 (E): H 8.000 8.000 9.196 -1.196 RESID 57 (E): N 120.653 120.653 118.616 2.037 RESID 57 (E): HA 4.032 4.032 4.237 -0.205 RESID 57 (E): H 7.584 7.584 7.665 -0.081 RESID 58 (M): N 115.249 115.249 117.141 -1.892 RESID 58 (M): HA 4.404 4.404 4.369 0.035 RESID 58 (M): H 8.807 8.807 8.599 0.208 RESID 59 (K): N 114.434 114.434 114.581 -0.147 RESID 59 (K): HA 3.736 3.736 4.104 -0.368 RESID 59 (K): H 7.700 7.700 8.602 -0.902 RESID 60 (K): N 118.674 118.674 117.172 1.502 RESID 60 (K): HA 4.315 4.315 4.391 -0.076 RESID 60 (K): H 7.631 7.631 8.124 -0.493 RESID 61 (G): N 104.053 104.053 109.163 -5.110 RESID 61 (G): H 7.600 7.600 8.052 -0.452 RESID 62 (P): HA 3.968 3.968 4.790 -0.822 RESID 63 (T): N 108.819 108.819 112.869 -4.050 RESID 63 (T): HA 4.411 4.411 4.630 -0.218 RESID 63 (T): H 8.296 8.296 9.067 -0.771 RESID 64 (K): N 124.202 124.202 120.965 3.237 RESID 64 (K): HA 5.172 5.172 4.681 0.491 RESID 64 (K): H 8.449 8.449 7.888 0.561 RESID 65 (C): N 117.905 117.905 120.570 -2.665 RESID 65 (C): HA 4.840 4.840 4.407 0.433 RESID 65 (C): H 8.751 8.751 8.875 -0.124 RESID 66 (G): N 101.931 101.931 105.259 -3.328 RESID 66 (G): H 8.859 8.859 8.429 0.430 RESID 67 (E): N 116.570 116.570 117.888 -1.318 RESID 67 (E): HA 4.173 4.173 4.508 -0.335 RESID 67 (E): H 7.711 7.711 7.948 -0.237 RESID 68 (C): N 114.622 114.622 117.273 -2.651 RESID 68 (C): HA 4.682 4.682 4.531 0.151 RESID 68 (C): H 6.445 6.445 7.587 -1.142 RESID 69 (H): N 117.976 117.976 121.083 -3.107 RESID 69 (H): HA 2.758 2.758 4.880 -2.122 RESID 69 (H): H 6.882 6.882 7.949 -1.067 RESID 70 (K): N 123.658 123.658 126.817 -3.159 RESID 70 (K): HA 4.241 4.241 4.672 -0.431 RESID 70 (K): H 7.073 7.073 7.761 -0.688 N HA C CA CB H RESID 3 (D): -0.950 0.218 ----- ----- ----- -1.022 RESID 4 (I): -4.235 -0.248 ----- ----- ----- 0.525 RESID 5 (V): 0.212 0.365 ----- ----- ----- 0.331 RESID 6 (L): 3.838 0.361 ----- ----- ----- 1.352 RESID 7 (K): 2.277 -0.073 ----- ----- ----- 0.066 RESID 8 (A): -4.426 0.306 ----- ----- ----- 0.170 RESID 9 (K): 2.474 -0.139 ----- ----- ----- 1.532 RESID 10 (N): -1.819 -0.364 ----- ----- ----- 0.931 RESID 11 (G): 2.910 ----- ----- ----- ----- -0.766 RESID 12 (D): 4.811 -0.314 ----- ----- ----- -0.336 RESID 13 (V): -0.121 -0.216 ----- ----- ----- 0.270 RESID 14 (K): 2.130 0.630 ----- ----- ----- 0.846 RESID 15 (L): 1.574 -0.121 ----- ----- ----- 1.045 RESID 16 (P): ----- 0.317 ----- ----- ----- ----- RESID 17 (H): 9.998 -2.350 ----- ----- ----- -1.977 RESID 18 (K): -0.797 -1.192 ----- ----- ----- -1.043 RESID 19 (A): -1.210 -0.590 ----- ----- ----- -0.995 RESID 20 (H): -0.605 -1.699 ----- ----- ----- -2.466 RESID 21 (Q): 1.120 -0.091 ----- ----- ----- -1.299 RESID 22 (K): -3.420 -0.263 ----- ----- ----- -1.127 RESID 23 (A): -1.596 0.033 ----- ----- ----- -1.314 RESID 24 (V): 0.889 0.090 ----- ----- ----- 0.698 RESID 25 (P): ----- 0.159 ----- ----- ----- ----- RESID 26 (D): -2.866 0.386 ----- ----- ----- -0.721 RESID 27 (C): -0.154 0.488 ----- ----- ----- -0.207 RESID 28 (K): -4.229 -1.437 ----- ----- ----- -0.150 RESID 29 (K): -1.948 0.032 ----- ----- ----- -0.218 RESID 30 (C): -3.095 0.271 ----- ----- ----- -1.691 RESID 31 (H): -0.399 -1.685 ----- ----- ----- -0.674 RESID 32 (E): -1.342 -0.434 ----- ----- ----- -0.848 RESID 33 (K): -4.638 0.165 ----- ----- ----- -0.229 RESID 34 (G): 3.225 ----- ----- ----- ----- -0.941 RESID 35 (P): ----- -2.615 ----- ----- ----- ----- RESID 36 (G): -1.637 ----- ----- ----- ----- -3.687 RESID 37 (K): -3.139 -0.232 ----- ----- ----- -0.385 RESID 38 (I): 5.232 -0.582 ----- ----- ----- 1.955 RESID 39 (E): 3.361 -0.292 ----- ----- ----- -0.105 RESID 40 (G): -1.574 ----- ----- ----- ----- 0.516 RESID 41 (F): -1.236 -0.234 ----- ----- ----- -0.033 RESID 42 (G): 2.775 ----- ----- ----- ----- -1.713 RESID 43 (K): 3.340 -1.698 ----- ----- ----- 1.558 RESID 44 (E): -4.651 -0.869 ----- ----- ----- -0.501 RESID 45 (M): -0.745 -0.085 ----- ----- ----- -0.281 RESID 46 (A): -0.071 0.093 ----- ----- ----- 0.574 RESID 47 (H): -1.292 -1.586 ----- ----- ----- -1.002 RESID 48 (G): 2.378 ----- ----- ----- ----- -1.083 RESID 49 (K): 1.281 -0.271 ----- ----- ----- 0.219 RESID 50 (G): -4.300 ----- ----- ----- ----- -0.096 RESID 51 (C): -6.097 1.141 ----- ----- ----- -1.028 RESID 52 (K): -2.289 -1.784 ----- ----- ----- -0.340 RESID 53 (G): -5.410 ----- ----- ----- ----- -0.250 RESID 54 (C): -0.430 0.277 ----- ----- ----- -1.616 RESID 55 (H): -1.856 -0.364 ----- ----- ----- -2.736 RESID 56 (E): -0.451 -0.497 ----- ----- ----- -1.196 RESID 57 (E): 2.037 -0.205 ----- ----- ----- -0.081 RESID 58 (M): -1.892 0.035 ----- ----- ----- 0.208 RESID 59 (K): -0.147 -0.368 ----- ----- ----- -0.902 RESID 60 (K): 1.502 -0.076 ----- ----- ----- -0.493 RESID 61 (G): -5.110 ----- ----- ----- ----- -0.452 RESID 62 (P): ----- -0.822 ----- ----- ----- ----- RESID 63 (T): -4.050 -0.218 ----- ----- ----- -0.771 RESID 64 (K): 3.237 0.491 ----- ----- ----- 0.561 RESID 65 (C): -2.665 0.433 ----- ----- ----- -0.124 RESID 66 (G): -3.328 ----- ----- ----- ----- 0.430 RESID 67 (E): -1.318 -0.335 ----- ----- ----- -0.237 RESID 68 (C): -2.651 0.151 ----- ----- ----- -1.142 RESID 69 (H): -3.107 -2.122 ----- ----- ----- -1.067 RESID 70 (K): -3.159 -0.431 ----- ----- ----- -0.688 DATA CS_STAT_INFO N RMS: 3.081 ppm Count: 64 Average Difference: 0.623 +/- 3.041 ppm DATA CS_STAT_INFO HA RMS: 0.837 ppm Count: 79 Average Difference: 0.360 +/- 0.761 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.091 ppm Count: 64 Average Difference: 0.410 +/- 1.019 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.814 4.814 4.629 0.185 RESID 3 (D): N 117.096 117.096 119.992 -2.896 RESID 3 (D): HA 4.773 4.773 4.423 0.350 RESID 3 (D): H 7.358 7.358 8.274 -0.916 RESID 4 (I): N 121.741 121.741 129.203 -7.462 RESID 4 (I): HA 3.950 3.950 4.200 -0.250 RESID 4 (I): H 8.157 8.157 7.774 0.383 RESID 5 (V): N 127.721 127.721 127.723 -0.002 RESID 5 (V): HA 4.333 4.333 3.960 0.373 RESID 5 (V): H 8.678 8.678 8.406 0.272 RESID 6 (L): N 133.376 133.376 128.766 4.610 RESID 6 (L): HA 4.965 4.965 4.603 0.362 RESID 6 (L): H 9.644 9.644 8.300 1.344 RESID 7 (K): N 123.987 123.987 118.947 5.040 RESID 7 (K): HA 4.295 4.295 4.554 -0.259 RESID 7 (K): H 8.600 8.600 8.315 0.285 RESID 8 (A): N 124.059 124.059 127.867 -3.808 RESID 8 (A): HA 4.885 4.885 4.570 0.315 RESID 8 (A): H 8.640 8.640 8.795 -0.155 RESID 9 (K): N 125.221 125.221 122.738 2.483 RESID 9 (K): HA 4.010 4.010 4.164 -0.154 RESID 9 (K): H 10.291 10.291 8.745 1.546 RESID 10 (N): N 114.013 114.013 115.798 -1.785 RESID 10 (N): HA 4.291 4.291 4.674 -0.383 RESID 10 (N): H 8.848 8.848 7.914 0.934 RESID 11 (G): N 110.695 110.695 107.551 3.144 RESID 11 (G): H 6.961 6.961 7.745 -0.784 RESID 12 (D): N 129.394 129.394 123.128 6.266 RESID 12 (D): HA 4.310 4.310 4.531 -0.221 RESID 12 (D): H 8.062 8.062 8.471 -0.409 RESID 13 (V): N 121.995 121.995 120.885 1.110 RESID 13 (V): HA 4.182 4.182 4.355 -0.173 RESID 13 (V): H 8.586 8.586 8.336 0.250 RESID 14 (K): N 129.052 129.052 127.760 1.292 RESID 14 (K): HA 4.757 4.757 4.054 0.703 RESID 14 (K): H 9.015 9.015 8.203 0.812 RESID 15 (L): N 128.888 128.888 127.572 1.316 RESID 15 (L): HA 4.734 4.734 4.866 -0.132 RESID 15 (L): H 9.237 9.237 8.267 0.970 RESID 16 (P): HA 4.837 4.837 4.478 0.359 RESID 17 (H): N 132.791 132.791 122.608 10.183 RESID 17 (H): HA 1.649 1.649 3.994 -2.345 RESID 17 (H): H 7.135 7.135 9.036 -1.901 RESID 18 (K): N 119.290 119.290 119.582 -0.292 RESID 18 (K): HA 2.956 2.956 4.235 -1.279 RESID 18 (K): H 7.446 7.446 8.471 -1.025 RESID 19 (A): N 120.287 120.287 119.048 1.239 RESID 19 (A): HA 3.485 3.485 4.106 -0.621 RESID 19 (A): H 7.305 7.305 8.036 -0.731 RESID 20 (H): N 116.668 116.668 117.325 -0.657 RESID 20 (H): HA 2.573 2.573 4.279 -1.706 RESID 20 (H): H 6.618 6.618 9.106 -2.488 RESID 21 (Q): N 117.664 117.664 116.784 0.880 RESID 21 (Q): HA 4.026 4.026 4.092 -0.066 RESID 21 (Q): H 7.026 7.026 8.419 -1.393 RESID 22 (K): N 115.540 115.540 118.881 -3.341 RESID 22 (K): HA 4.013 4.013 4.317 -0.304 RESID 22 (K): H 6.749 6.749 7.832 -1.083 RESID 23 (A): N 120.162 120.162 122.222 -2.060 RESID 23 (A): HA 4.246 4.246 4.194 0.052 RESID 23 (A): H 7.009 7.009 8.167 -1.158 RESID 24 (V): N 120.084 120.084 119.151 0.933 RESID 24 (V): HA 4.614 4.614 4.531 0.083 RESID 24 (V): H 8.228 8.228 7.672 0.556 RESID 25 (P): HA 4.755 4.755 4.586 0.169 RESID 26 (D): N 116.823 116.823 119.418 -2.595 RESID 26 (D): HA 5.084 5.084 4.632 0.452 RESID 26 (D): H 7.790 7.790 8.377 -0.587 RESID 27 (C): N 123.015 123.015 122.823 0.192 RESID 27 (C): HA 4.955 4.955 4.433 0.522 RESID 27 (C): H 8.561 8.561 8.764 -0.203 RESID 28 (K): N 115.314 115.314 119.445 -4.131 RESID 28 (K): HA 3.517 3.517 4.952 -1.435 RESID 28 (K): H 8.139 8.139 8.298 -0.159 RESID 29 (K): N 118.227 118.227 120.309 -2.082 RESID 29 (K): HA 4.081 4.081 4.124 -0.043 RESID 29 (K): H 7.727 7.727 7.913 -0.186 RESID 30 (C): N 111.351 111.351 114.416 -3.065 RESID 30 (C): HA 4.716 4.716 4.483 0.233 RESID 30 (C): H 6.391 6.391 7.952 -1.561 RESID 31 (H): N 118.380 118.380 119.413 -1.033 RESID 31 (H): HA 3.143 3.143 4.837 -1.694 RESID 31 (H): H 7.187 7.187 8.023 -0.836 RESID 32 (E): N 125.425 125.425 126.955 -1.530 RESID 32 (E): HA 3.742 3.742 4.174 -0.432 RESID 32 (E): H 7.993 7.993 8.855 -0.862 RESID 33 (K): N 114.958 114.958 119.535 -4.577 RESID 33 (K): HA 4.238 4.238 4.070 0.168 RESID 33 (K): H 8.269 8.269 8.487 -0.218 RESID 34 (G): N 107.549 107.549 104.429 3.120 RESID 34 (G): H 6.687 6.687 7.629 -0.942 RESID 35 (P): HA 0.774 0.774 3.312 -2.538 RESID 36 (G): N 108.941 108.941 110.406 -1.465 RESID 36 (G): H 3.990 3.990 7.508 -3.518 RESID 37 (K): N 117.153 117.153 119.888 -2.735 RESID 37 (K): HA 4.080 4.080 4.171 -0.091 RESID 37 (K): H 7.939 7.939 8.196 -0.257 RESID 38 (I): N 128.347 128.347 122.539 5.808 RESID 38 (I): HA 3.731 3.731 4.310 -0.579 RESID 38 (I): H 10.189 10.189 8.313 1.876 RESID 39 (E): N 130.732 130.732 126.925 3.807 RESID 39 (E): HA 4.091 4.091 4.453 -0.362 RESID 39 (E): H 8.648 8.648 8.711 -0.063 RESID 40 (G): N 113.178 113.178 113.200 -0.022 RESID 40 (G): H 9.180 9.180 8.606 0.574 RESID 41 (F): N 121.641 121.641 123.574 -1.933 RESID 41 (F): HA 4.484 4.484 4.479 0.005 RESID 41 (F): H 8.009 8.009 8.131 -0.122 RESID 42 (G): N 114.323 114.323 113.689 0.634 RESID 42 (G): H 5.985 5.985 8.315 -2.330 RESID 43 (K): N 122.849 122.849 119.831 3.018 RESID 43 (K): HA 2.366 2.366 3.976 -1.610 RESID 43 (K): H 8.990 8.990 7.427 1.563 RESID 44 (E): N 115.299 115.299 121.030 -5.731 RESID 44 (E): HA 3.154 3.154 4.014 -0.860 RESID 44 (E): H 8.112 8.112 8.637 -0.525 RESID 45 (M): N 117.944 117.944 116.864 1.080 RESID 45 (M): HA 3.998 3.998 4.058 -0.060 RESID 45 (M): H 7.584 7.584 8.057 -0.473 RESID 46 (A): N 121.955 121.955 122.231 -0.276 RESID 46 (A): HA 4.186 4.186 3.964 0.222 RESID 46 (A): H 7.902 7.902 7.107 0.795 RESID 47 (H): N 113.351 113.351 114.481 -1.130 RESID 47 (H): HA 2.787 2.787 4.455 -1.668 RESID 47 (H): H 7.104 7.104 8.178 -1.074 RESID 48 (G): N 109.160 109.160 106.704 2.456 RESID 48 (G): H 6.696 6.696 7.873 -1.177 RESID 49 (K): N 124.625 124.625 123.111 1.514 RESID 49 (K): HA 3.761 3.761 4.176 -0.415 RESID 49 (K): H 8.734 8.734 8.670 0.064 RESID 50 (G): N 105.576 105.576 109.777 -4.201 RESID 50 (G): H 8.456 8.456 8.539 -0.083 RESID 51 (C): N 111.492 111.492 117.732 -6.240 RESID 51 (C): HA 5.596 5.596 4.444 1.152 RESID 51 (C): H 6.733 6.733 7.612 -0.879 RESID 52 (K): N 120.106 120.106 122.441 -2.335 RESID 52 (K): HA 2.538 2.538 4.328 -1.790 RESID 52 (K): H 7.982 7.982 8.324 -0.342 RESID 53 (G): N 102.100 102.100 107.587 -5.487 RESID 53 (G): H 8.436 8.436 8.829 -0.393 RESID 54 (C): N 121.145 121.145 121.719 -0.574 RESID 54 (C): HA 4.416 4.416 4.291 0.125 RESID 54 (C): H 6.596 6.596 8.302 -1.706 RESID 55 (H): N 117.698 117.698 119.514 -1.816 RESID 55 (H): HA 3.725 3.725 4.122 -0.397 RESID 55 (H): H 5.393 5.393 8.179 -2.786 RESID 56 (E): N 117.010 117.010 118.535 -1.525 RESID 56 (E): HA 3.653 3.653 4.208 -0.555 RESID 56 (E): H 8.000 8.000 9.267 -1.267 RESID 57 (E): N 120.653 120.653 119.872 0.781 RESID 57 (E): HA 4.032 4.032 4.217 -0.185 RESID 57 (E): H 7.584 7.584 7.860 -0.276 RESID 58 (M): N 115.249 115.249 117.519 -2.270 RESID 58 (M): HA 4.404 4.404 4.427 -0.023 RESID 58 (M): H 8.807 8.807 8.551 0.256 RESID 59 (K): N 114.434 114.434 115.214 -0.780 RESID 59 (K): HA 3.736 3.736 4.121 -0.385 RESID 59 (K): H 7.700 7.700 8.555 -0.855 RESID 60 (K): N 118.674 118.674 117.455 1.219 RESID 60 (K): HA 4.315 4.315 4.356 -0.041 RESID 60 (K): H 7.631 7.631 7.964 -0.333 RESID 61 (G): N 104.053 104.053 108.938 -4.885 RESID 61 (G): H 7.600 7.600 8.086 -0.486 RESID 62 (P): HA 3.968 3.968 4.699 -0.731 RESID 63 (T): N 108.819 108.819 110.930 -2.111 RESID 63 (T): HA 4.411 4.411 4.666 -0.255 RESID 63 (T): H 8.296 8.296 9.587 -1.291 RESID 64 (K): N 124.202 124.202 120.805 3.397 RESID 64 (K): HA 5.172 5.172 4.688 0.484 RESID 64 (K): H 8.449 8.449 7.470 0.979 RESID 65 (C): N 117.905 117.905 120.559 -2.654 RESID 65 (C): HA 4.840 4.840 4.385 0.455 RESID 65 (C): H 8.751 8.751 8.906 -0.155 RESID 66 (G): N 101.931 101.931 106.000 -4.069 RESID 66 (G): H 8.859 8.859 8.677 0.182 RESID 67 (E): N 116.570 116.570 118.909 -2.339 RESID 67 (E): HA 4.173 4.173 4.494 -0.321 RESID 67 (E): H 7.711 7.711 8.265 -0.554 RESID 68 (C): N 114.622 114.622 117.316 -2.694 RESID 68 (C): HA 4.682 4.682 4.531 0.151 RESID 68 (C): H 6.445 6.445 7.580 -1.135 RESID 69 (H): N 117.976 117.976 121.325 -3.349 RESID 69 (H): HA 2.758 2.758 4.914 -2.156 RESID 69 (H): H 6.882 6.882 7.984 -1.102 RESID 70 (K): N 123.658 123.658 125.926 -2.268 RESID 70 (K): HA 4.241 4.241 4.596 -0.355 RESID 70 (K): H 7.073 7.073 7.663 -0.590 N HA C CA CB H RESID 3 (D): -2.896 0.350 ----- ----- ----- -0.916 RESID 4 (I): -7.462 -0.250 ----- ----- ----- 0.383 RESID 5 (V): -0.002 0.373 ----- ----- ----- 0.272 RESID 6 (L): 4.610 0.362 ----- ----- ----- 1.344 RESID 7 (K): 5.040 -0.259 ----- ----- ----- 0.285 RESID 8 (A): -3.808 0.315 ----- ----- ----- -0.155 RESID 9 (K): 2.483 -0.154 ----- ----- ----- 1.546 RESID 10 (N): -1.785 -0.383 ----- ----- ----- 0.934 RESID 11 (G): 3.144 ----- ----- ----- ----- -0.784 RESID 12 (D): 6.266 -0.221 ----- ----- ----- -0.409 RESID 13 (V): 1.110 -0.173 ----- ----- ----- 0.250 RESID 14 (K): 1.292 0.703 ----- ----- ----- 0.812 RESID 15 (L): 1.316 -0.132 ----- ----- ----- 0.970 RESID 16 (P): ----- 0.359 ----- ----- ----- ----- RESID 17 (H): 10.183 -2.345 ----- ----- ----- -1.901 RESID 18 (K): -0.292 -1.279 ----- ----- ----- -1.025 RESID 19 (A): 1.239 -0.621 ----- ----- ----- -0.731 RESID 20 (H): -0.657 -1.706 ----- ----- ----- -2.488 RESID 21 (Q): 0.880 -0.066 ----- ----- ----- -1.393 RESID 22 (K): -3.341 -0.304 ----- ----- ----- -1.083 RESID 23 (A): -2.060 0.052 ----- ----- ----- -1.158 RESID 24 (V): 0.933 0.083 ----- ----- ----- 0.556 RESID 25 (P): ----- 0.169 ----- ----- ----- ----- RESID 26 (D): -2.595 0.452 ----- ----- ----- -0.587 RESID 27 (C): 0.192 0.522 ----- ----- ----- -0.203 RESID 28 (K): -4.131 -1.435 ----- ----- ----- -0.159 RESID 29 (K): -2.082 -0.043 ----- ----- ----- -0.186 RESID 30 (C): -3.065 0.233 ----- ----- ----- -1.561 RESID 31 (H): -1.033 -1.694 ----- ----- ----- -0.836 RESID 32 (E): -1.530 -0.432 ----- ----- ----- -0.862 RESID 33 (K): -4.577 0.168 ----- ----- ----- -0.218 RESID 34 (G): 3.120 ----- ----- ----- ----- -0.942 RESID 35 (P): ----- -2.538 ----- ----- ----- ----- RESID 36 (G): -1.465 ----- ----- ----- ----- -3.518 RESID 37 (K): -2.735 -0.091 ----- ----- ----- -0.257 RESID 38 (I): 5.808 -0.579 ----- ----- ----- 1.876 RESID 39 (E): 3.807 -0.362 ----- ----- ----- -0.063 RESID 40 (G): -0.022 ----- ----- ----- ----- 0.574 RESID 41 (F): -1.933 0.005 ----- ----- ----- -0.122 RESID 42 (G): 0.634 ----- ----- ----- ----- -2.330 RESID 43 (K): 3.018 -1.610 ----- ----- ----- 1.563 RESID 44 (E): -5.731 -0.860 ----- ----- ----- -0.525 RESID 45 (M): 1.080 -0.060 ----- ----- ----- -0.473 RESID 46 (A): -0.276 0.222 ----- ----- ----- 0.795 RESID 47 (H): -1.130 -1.668 ----- ----- ----- -1.074 RESID 48 (G): 2.456 ----- ----- ----- ----- -1.177 RESID 49 (K): 1.514 -0.415 ----- ----- ----- 0.064 RESID 50 (G): -4.201 ----- ----- ----- ----- -0.083 RESID 51 (C): -6.240 1.152 ----- ----- ----- -0.879 RESID 52 (K): -2.335 -1.790 ----- ----- ----- -0.342 RESID 53 (G): -5.487 ----- ----- ----- ----- -0.393 RESID 54 (C): -0.574 0.125 ----- ----- ----- -1.706 RESID 55 (H): -1.816 -0.397 ----- ----- ----- -2.786 RESID 56 (E): -1.525 -0.555 ----- ----- ----- -1.267 RESID 57 (E): 0.781 -0.185 ----- ----- ----- -0.276 RESID 58 (M): -2.270 -0.023 ----- ----- ----- 0.256 RESID 59 (K): -0.780 -0.385 ----- ----- ----- -0.855 RESID 60 (K): 1.219 -0.041 ----- ----- ----- -0.333 RESID 61 (G): -4.885 ----- ----- ----- ----- -0.486 RESID 62 (P): ----- -0.731 ----- ----- ----- ----- RESID 63 (T): -2.111 -0.255 ----- ----- ----- -1.291 RESID 64 (K): 3.397 0.484 ----- ----- ----- 0.979 RESID 65 (C): -2.654 0.455 ----- ----- ----- -0.155 RESID 66 (G): -4.069 ----- ----- ----- ----- 0.182 RESID 67 (E): -2.339 -0.321 ----- ----- ----- -0.554 RESID 68 (C): -2.694 0.151 ----- ----- ----- -1.135 RESID 69 (H): -3.349 -2.156 ----- ----- ----- -1.102 RESID 70 (K): -2.268 -0.355 ----- ----- ----- -0.590 DATA CS_STAT_INFO N RMS: 3.298 ppm Count: 64 Average Difference: 0.604 +/- 3.268 ppm DATA CS_STAT_INFO HA RMS: 0.847 ppm Count: 79 Average Difference: 0.364 +/- 0.770 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.106 ppm Count: 64 Average Difference: 0.433 +/- 1.026 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.814 4.814 4.626 0.188 RESID 3 (D): N 117.096 117.096 119.006 -1.910 RESID 3 (D): HA 4.773 4.773 4.609 0.164 RESID 3 (D): H 7.358 7.358 8.238 -0.880 RESID 4 (I): N 121.741 121.741 124.036 -2.295 RESID 4 (I): HA 3.950 3.950 4.242 -0.292 RESID 4 (I): H 8.157 8.157 7.802 0.355 RESID 5 (V): N 127.721 127.721 126.948 0.773 RESID 5 (V): HA 4.333 4.333 3.981 0.352 RESID 5 (V): H 8.678 8.678 8.427 0.251 RESID 6 (L): N 133.376 133.376 129.360 4.016 RESID 6 (L): HA 4.965 4.965 4.679 0.286 RESID 6 (L): H 9.644 9.644 8.287 1.357 RESID 7 (K): N 123.987 123.987 120.515 3.472 RESID 7 (K): HA 4.295 4.295 4.467 -0.172 RESID 7 (K): H 8.600 8.600 8.415 0.185 RESID 8 (A): N 124.059 124.059 127.705 -3.646 RESID 8 (A): HA 4.885 4.885 4.537 0.348 RESID 8 (A): H 8.640 8.640 8.763 -0.123 RESID 9 (K): N 125.221 125.221 122.772 2.449 RESID 9 (K): HA 4.010 4.010 4.162 -0.152 RESID 9 (K): H 10.291 10.291 8.733 1.558 RESID 10 (N): N 114.013 114.013 115.550 -1.537 RESID 10 (N): HA 4.291 4.291 4.665 -0.374 RESID 10 (N): H 8.848 8.848 7.901 0.947 RESID 11 (G): N 110.695 110.695 108.066 2.629 RESID 11 (G): H 6.961 6.961 7.842 -0.881 RESID 12 (D): N 129.394 129.394 124.341 5.053 RESID 12 (D): HA 4.310 4.310 4.535 -0.225 RESID 12 (D): H 8.062 8.062 8.421 -0.359 RESID 13 (V): N 121.995 121.995 119.330 2.665 RESID 13 (V): HA 4.182 4.182 4.437 -0.255 RESID 13 (V): H 8.586 8.586 8.385 0.201 RESID 14 (K): N 129.052 129.052 127.608 1.444 RESID 14 (K): HA 4.757 4.757 4.179 0.578 RESID 14 (K): H 9.015 9.015 8.283 0.732 RESID 15 (L): N 128.888 128.888 127.246 1.642 RESID 15 (L): HA 4.734 4.734 4.855 -0.121 RESID 15 (L): H 9.237 9.237 8.132 1.105 RESID 16 (P): HA 4.837 4.837 4.699 0.138 RESID 17 (H): N 132.791 132.791 123.497 9.294 RESID 17 (H): HA 1.649 1.649 4.002 -2.353 RESID 17 (H): H 7.135 7.135 8.690 -1.555 RESID 18 (K): N 119.290 119.290 119.680 -0.390 RESID 18 (K): HA 2.956 2.956 3.964 -1.008 RESID 18 (K): H 7.446 7.446 8.429 -0.983 RESID 19 (A): N 120.287 120.287 122.033 -1.746 RESID 19 (A): HA 3.485 3.485 4.024 -0.539 RESID 19 (A): H 7.305 7.305 8.166 -0.861 RESID 20 (H): N 116.668 116.668 117.138 -0.470 RESID 20 (H): HA 2.573 2.573 4.270 -1.697 RESID 20 (H): H 6.618 6.618 8.777 -2.159 RESID 21 (Q): N 117.664 117.664 115.881 1.783 RESID 21 (Q): HA 4.026 4.026 4.114 -0.088 RESID 21 (Q): H 7.026 7.026 8.260 -1.234 RESID 22 (K): N 115.540 115.540 118.665 -3.125 RESID 22 (K): HA 4.013 4.013 4.359 -0.346 RESID 22 (K): H 6.749 6.749 7.903 -1.154 RESID 23 (A): N 120.162 120.162 123.015 -2.853 RESID 23 (A): HA 4.246 4.246 4.194 0.052 RESID 23 (A): H 7.009 7.009 8.353 -1.344 RESID 24 (V): N 120.084 120.084 118.264 1.820 RESID 24 (V): HA 4.614 4.614 4.529 0.085 RESID 24 (V): H 8.228 8.228 7.325 0.903 RESID 25 (P): HA 4.755 4.755 4.524 0.231 RESID 26 (D): N 116.823 116.823 119.279 -2.456 RESID 26 (D): HA 5.084 5.084 4.678 0.406 RESID 26 (D): H 7.790 7.790 8.701 -0.911 RESID 27 (C): N 123.015 123.015 123.468 -0.453 RESID 27 (C): HA 4.955 4.955 4.527 0.428 RESID 27 (C): H 8.561 8.561 8.780 -0.219 RESID 28 (K): N 115.314 115.314 119.615 -4.301 RESID 28 (K): HA 3.517 3.517 4.942 -1.425 RESID 28 (K): H 8.139 8.139 8.275 -0.136 RESID 29 (K): N 118.227 118.227 121.365 -3.138 RESID 29 (K): HA 4.081 4.081 4.073 0.008 RESID 29 (K): H 7.727 7.727 7.851 -0.124 RESID 30 (C): N 111.351 111.351 114.116 -2.765 RESID 30 (C): HA 4.716 4.716 4.509 0.207 RESID 30 (C): H 6.391 6.391 8.136 -1.745 RESID 31 (H): N 118.380 118.380 119.417 -1.037 RESID 31 (H): HA 3.143 3.143 4.845 -1.702 RESID 31 (H): H 7.187 7.187 7.911 -0.724 RESID 32 (E): N 125.425 125.425 127.496 -2.071 RESID 32 (E): HA 3.742 3.742 4.125 -0.383 RESID 32 (E): H 7.993 7.993 8.825 -0.832 RESID 33 (K): N 114.958 114.958 119.330 -4.372 RESID 33 (K): HA 4.238 4.238 4.067 0.171 RESID 33 (K): H 8.269 8.269 8.521 -0.252 RESID 34 (G): N 107.549 107.549 103.888 3.661 RESID 34 (G): H 6.687 6.687 7.500 -0.813 RESID 35 (P): HA 0.774 0.774 3.256 -2.482 RESID 36 (G): N 108.941 108.941 110.387 -1.446 RESID 36 (G): H 3.990 3.990 7.576 -3.586 RESID 37 (K): N 117.153 117.153 119.375 -2.222 RESID 37 (K): HA 4.080 4.080 4.291 -0.211 RESID 37 (K): H 7.939 7.939 8.214 -0.275 RESID 38 (I): N 128.347 128.347 122.565 5.782 RESID 38 (I): HA 3.731 3.731 4.300 -0.569 RESID 38 (I): H 10.189 10.189 8.264 1.925 RESID 39 (E): N 130.732 130.732 125.999 4.733 RESID 39 (E): HA 4.091 4.091 4.526 -0.435 RESID 39 (E): H 8.648 8.648 8.731 -0.083 RESID 40 (G): N 113.178 113.178 112.900 0.278 RESID 40 (G): H 9.180 9.180 8.700 0.480 RESID 41 (F): N 121.641 121.641 123.201 -1.560 RESID 41 (F): HA 4.484 4.484 4.317 0.167 RESID 41 (F): H 8.009 8.009 8.116 -0.107 RESID 42 (G): N 114.323 114.323 114.179 0.144 RESID 42 (G): H 5.985 5.985 8.267 -2.282 RESID 43 (K): N 122.849 122.849 119.646 3.203 RESID 43 (K): HA 2.366 2.366 4.173 -1.807 RESID 43 (K): H 8.990 8.990 7.574 1.416 RESID 44 (E): N 115.299 115.299 119.606 -4.307 RESID 44 (E): HA 3.154 3.154 4.028 -0.874 RESID 44 (E): H 8.112 8.112 8.644 -0.532 RESID 45 (M): N 117.944 117.944 117.435 0.509 RESID 45 (M): HA 3.998 3.998 4.018 -0.020 RESID 45 (M): H 7.584 7.584 7.818 -0.234 RESID 46 (A): N 121.955 121.955 121.823 0.132 RESID 46 (A): HA 4.186 4.186 4.030 0.156 RESID 46 (A): H 7.902 7.902 7.332 0.570 RESID 47 (H): N 113.351 113.351 114.409 -1.058 RESID 47 (H): HA 2.787 2.787 4.428 -1.641 RESID 47 (H): H 7.104 7.104 7.978 -0.874 RESID 48 (G): N 109.160 109.160 107.094 2.066 RESID 48 (G): H 6.696 6.696 7.814 -1.118 RESID 49 (K): N 124.625 124.625 123.902 0.723 RESID 49 (K): HA 3.761 3.761 4.201 -0.440 RESID 49 (K): H 8.734 8.734 8.438 0.296 RESID 50 (G): N 105.576 105.576 110.376 -4.800 RESID 50 (G): H 8.456 8.456 8.563 -0.107 RESID 51 (C): N 111.492 111.492 117.547 -6.055 RESID 51 (C): HA 5.596 5.596 4.440 1.156 RESID 51 (C): H 6.733 6.733 7.605 -0.872 RESID 52 (K): N 120.106 120.106 122.489 -2.383 RESID 52 (K): HA 2.538 2.538 4.340 -1.802 RESID 52 (K): H 7.982 7.982 8.312 -0.330 RESID 53 (G): N 102.100 102.100 107.493 -5.393 RESID 53 (G): H 8.436 8.436 8.854 -0.418 RESID 54 (C): N 121.145 121.145 121.714 -0.569 RESID 54 (C): HA 4.416 4.416 4.289 0.127 RESID 54 (C): H 6.596 6.596 8.329 -1.733 RESID 55 (H): N 117.698 117.698 119.489 -1.791 RESID 55 (H): HA 3.725 3.725 4.128 -0.403 RESID 55 (H): H 5.393 5.393 8.152 -2.759 RESID 56 (E): N 117.010 117.010 118.643 -1.633 RESID 56 (E): HA 3.653 3.653 4.217 -0.564 RESID 56 (E): H 8.000 8.000 9.245 -1.245 RESID 57 (E): N 120.653 120.653 119.805 0.848 RESID 57 (E): HA 4.032 4.032 4.210 -0.178 RESID 57 (E): H 7.584 7.584 7.946 -0.362 RESID 58 (M): N 115.249 115.249 117.410 -2.161 RESID 58 (M): HA 4.404 4.404 4.447 -0.043 RESID 58 (M): H 8.807 8.807 8.494 0.313 RESID 59 (K): N 114.434 114.434 115.179 -0.745 RESID 59 (K): HA 3.736 3.736 4.124 -0.388 RESID 59 (K): H 7.700 7.700 8.554 -0.854 RESID 60 (K): N 118.674 118.674 117.570 1.104 RESID 60 (K): HA 4.315 4.315 4.355 -0.040 RESID 60 (K): H 7.631 7.631 7.941 -0.310 RESID 61 (G): N 104.053 104.053 109.149 -5.096 RESID 61 (G): H 7.600 7.600 7.995 -0.395 RESID 62 (P): HA 3.968 3.968 4.723 -0.755 RESID 63 (T): N 108.819 108.819 111.922 -3.103 RESID 63 (T): HA 4.411 4.411 4.657 -0.246 RESID 63 (T): H 8.296 8.296 9.311 -1.015 RESID 64 (K): N 124.202 124.202 120.297 3.905 RESID 64 (K): HA 5.172 5.172 4.653 0.519 RESID 64 (K): H 8.449 8.449 7.773 0.676 RESID 65 (C): N 117.905 117.905 120.435 -2.530 RESID 65 (C): HA 4.840 4.840 4.397 0.443 RESID 65 (C): H 8.751 8.751 8.897 -0.146 RESID 66 (G): N 101.931 101.931 106.011 -4.080 RESID 66 (G): H 8.859 8.859 8.671 0.188 RESID 67 (E): N 116.570 116.570 118.899 -2.329 RESID 67 (E): HA 4.173 4.173 4.486 -0.313 RESID 67 (E): H 7.711 7.711 8.199 -0.488 RESID 68 (C): N 114.622 114.622 117.231 -2.609 RESID 68 (C): HA 4.682 4.682 4.528 0.154 RESID 68 (C): H 6.445 6.445 7.571 -1.126 RESID 69 (H): N 117.976 117.976 120.944 -2.968 RESID 69 (H): HA 2.758 2.758 5.041 -2.283 RESID 69 (H): H 6.882 6.882 7.889 -1.007 RESID 70 (K): N 123.658 123.658 125.999 -2.341 RESID 70 (K): HA 4.241 4.241 4.693 -0.452 RESID 70 (K): H 7.073 7.073 7.808 -0.735 N HA C CA CB H RESID 3 (D): -1.910 0.164 ----- ----- ----- -0.880 RESID 4 (I): -2.295 -0.292 ----- ----- ----- 0.355 RESID 5 (V): 0.773 0.352 ----- ----- ----- 0.251 RESID 6 (L): 4.016 0.286 ----- ----- ----- 1.357 RESID 7 (K): 3.472 -0.172 ----- ----- ----- 0.185 RESID 8 (A): -3.646 0.348 ----- ----- ----- -0.123 RESID 9 (K): 2.449 -0.152 ----- ----- ----- 1.558 RESID 10 (N): -1.537 -0.374 ----- ----- ----- 0.947 RESID 11 (G): 2.629 ----- ----- ----- ----- -0.881 RESID 12 (D): 5.053 -0.225 ----- ----- ----- -0.359 RESID 13 (V): 2.665 -0.255 ----- ----- ----- 0.201 RESID 14 (K): 1.444 0.578 ----- ----- ----- 0.732 RESID 15 (L): 1.642 -0.121 ----- ----- ----- 1.105 RESID 16 (P): ----- 0.138 ----- ----- ----- ----- RESID 17 (H): 9.294 -2.353 ----- ----- ----- -1.555 RESID 18 (K): -0.390 -1.008 ----- ----- ----- -0.983 RESID 19 (A): -1.746 -0.539 ----- ----- ----- -0.861 RESID 20 (H): -0.470 -1.697 ----- ----- ----- -2.159 RESID 21 (Q): 1.783 -0.088 ----- ----- ----- -1.234 RESID 22 (K): -3.125 -0.346 ----- ----- ----- -1.154 RESID 23 (A): -2.853 0.052 ----- ----- ----- -1.344 RESID 24 (V): 1.820 0.085 ----- ----- ----- 0.903 RESID 25 (P): ----- 0.231 ----- ----- ----- ----- RESID 26 (D): -2.456 0.406 ----- ----- ----- -0.911 RESID 27 (C): -0.453 0.428 ----- ----- ----- -0.219 RESID 28 (K): -4.301 -1.425 ----- ----- ----- -0.136 RESID 29 (K): -3.138 0.008 ----- ----- ----- -0.124 RESID 30 (C): -2.765 0.207 ----- ----- ----- -1.745 RESID 31 (H): -1.037 -1.702 ----- ----- ----- -0.724 RESID 32 (E): -2.071 -0.383 ----- ----- ----- -0.832 RESID 33 (K): -4.372 0.171 ----- ----- ----- -0.252 RESID 34 (G): 3.661 ----- ----- ----- ----- -0.813 RESID 35 (P): ----- -2.482 ----- ----- ----- ----- RESID 36 (G): -1.446 ----- ----- ----- ----- -3.586 RESID 37 (K): -2.222 -0.211 ----- ----- ----- -0.275 RESID 38 (I): 5.782 -0.569 ----- ----- ----- 1.925 RESID 39 (E): 4.733 -0.435 ----- ----- ----- -0.083 RESID 40 (G): 0.278 ----- ----- ----- ----- 0.480 RESID 41 (F): -1.560 0.167 ----- ----- ----- -0.107 RESID 42 (G): 0.144 ----- ----- ----- ----- -2.282 RESID 43 (K): 3.203 -1.807 ----- ----- ----- 1.416 RESID 44 (E): -4.307 -0.874 ----- ----- ----- -0.532 RESID 45 (M): 0.509 -0.020 ----- ----- ----- -0.234 RESID 46 (A): 0.132 0.156 ----- ----- ----- 0.570 RESID 47 (H): -1.058 -1.641 ----- ----- ----- -0.874 RESID 48 (G): 2.066 ----- ----- ----- ----- -1.118 RESID 49 (K): 0.723 -0.440 ----- ----- ----- 0.296 RESID 50 (G): -4.800 ----- ----- ----- ----- -0.107 RESID 51 (C): -6.055 1.156 ----- ----- ----- -0.872 RESID 52 (K): -2.383 -1.802 ----- ----- ----- -0.330 RESID 53 (G): -5.393 ----- ----- ----- ----- -0.418 RESID 54 (C): -0.569 0.127 ----- ----- ----- -1.733 RESID 55 (H): -1.791 -0.403 ----- ----- ----- -2.759 RESID 56 (E): -1.633 -0.564 ----- ----- ----- -1.245 RESID 57 (E): 0.848 -0.178 ----- ----- ----- -0.362 RESID 58 (M): -2.161 -0.043 ----- ----- ----- 0.313 RESID 59 (K): -0.745 -0.388 ----- ----- ----- -0.854 RESID 60 (K): 1.104 -0.040 ----- ----- ----- -0.310 RESID 61 (G): -5.096 ----- ----- ----- ----- -0.395 RESID 62 (P): ----- -0.755 ----- ----- ----- ----- RESID 63 (T): -3.103 -0.246 ----- ----- ----- -1.015 RESID 64 (K): 3.905 0.519 ----- ----- ----- 0.676 RESID 65 (C): -2.530 0.443 ----- ----- ----- -0.146 RESID 66 (G): -4.080 ----- ----- ----- ----- 0.188 RESID 67 (E): -2.329 -0.313 ----- ----- ----- -0.488 RESID 68 (C): -2.609 0.154 ----- ----- ----- -1.126 RESID 69 (H): -2.968 -2.283 ----- ----- ----- -1.007 RESID 70 (K): -2.341 -0.452 ----- ----- ----- -0.735 DATA CS_STAT_INFO N RMS: 3.079 ppm Count: 64 Average Difference: 0.556 +/- 3.052 ppm DATA CS_STAT_INFO HA RMS: 0.845 ppm Count: 79 Average Difference: 0.372 +/- 0.764 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.082 ppm Count: 64 Average Difference: 0.419 +/- 1.006 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.814 4.814 4.632 0.182 RESID 3 (D): N 117.096 117.096 119.774 -2.678 RESID 3 (D): HA 4.773 4.773 4.430 0.343 RESID 3 (D): H 7.358 7.358 8.287 -0.929 RESID 4 (I): N 121.741 121.741 128.824 -7.083 RESID 4 (I): HA 3.950 3.950 4.231 -0.281 RESID 4 (I): H 8.157 8.157 7.800 0.357 RESID 5 (V): N 127.721 127.721 127.045 0.676 RESID 5 (V): HA 4.333 4.333 3.934 0.399 RESID 5 (V): H 8.678 8.678 8.205 0.473 RESID 6 (L): N 133.376 133.376 128.964 4.412 RESID 6 (L): HA 4.965 4.965 4.559 0.406 RESID 6 (L): H 9.644 9.644 8.170 1.474 RESID 7 (K): N 123.987 123.987 122.047 1.940 RESID 7 (K): HA 4.295 4.295 4.290 0.005 RESID 7 (K): H 8.600 8.600 8.508 0.092 RESID 8 (A): N 124.059 124.059 127.930 -3.871 RESID 8 (A): HA 4.885 4.885 4.626 0.259 RESID 8 (A): H 8.640 8.640 8.529 0.111 RESID 9 (K): N 125.221 125.221 122.194 3.027 RESID 9 (K): HA 4.010 4.010 4.171 -0.161 RESID 9 (K): H 10.291 10.291 8.681 1.610 RESID 10 (N): N 114.013 114.013 117.084 -3.071 RESID 10 (N): HA 4.291 4.291 4.654 -0.363 RESID 10 (N): H 8.848 8.848 7.970 0.878 RESID 11 (G): N 110.695 110.695 107.814 2.881 RESID 11 (G): H 6.961 6.961 7.725 -0.764 RESID 12 (D): N 129.394 129.394 124.313 5.081 RESID 12 (D): HA 4.310 4.310 4.649 -0.339 RESID 12 (D): H 8.062 8.062 8.526 -0.464 RESID 13 (V): N 121.995 121.995 121.461 0.534 RESID 13 (V): HA 4.182 4.182 4.392 -0.210 RESID 13 (V): H 8.586 8.586 8.248 0.338 RESID 14 (K): N 129.052 129.052 127.647 1.405 RESID 14 (K): HA 4.757 4.757 4.062 0.695 RESID 14 (K): H 9.015 9.015 8.191 0.824 RESID 15 (L): N 128.888 128.888 127.479 1.409 RESID 15 (L): HA 4.734 4.734 4.867 -0.133 RESID 15 (L): H 9.237 9.237 8.236 1.001 RESID 16 (P): HA 4.837 4.837 4.470 0.367 RESID 17 (H): N 132.791 132.791 122.889 9.902 RESID 17 (H): HA 1.649 1.649 3.997 -2.348 RESID 17 (H): H 7.135 7.135 9.112 -1.977 RESID 18 (K): N 119.290 119.290 119.792 -0.502 RESID 18 (K): HA 2.956 2.956 4.260 -1.304 RESID 18 (K): H 7.446 7.446 8.445 -0.999 RESID 19 (A): N 120.287 120.287 120.114 0.173 RESID 19 (A): HA 3.485 3.485 4.077 -0.592 RESID 19 (A): H 7.305 7.305 8.223 -0.918 RESID 20 (H): N 116.668 116.668 117.539 -0.871 RESID 20 (H): HA 2.573 2.573 4.263 -1.690 RESID 20 (H): H 6.618 6.618 9.120 -2.502 RESID 21 (Q): N 117.664 117.664 117.305 0.359 RESID 21 (Q): HA 4.026 4.026 4.031 -0.005 RESID 21 (Q): H 7.026 7.026 8.394 -1.368 RESID 22 (K): N 115.540 115.540 118.038 -2.498 RESID 22 (K): HA 4.013 4.013 4.281 -0.268 RESID 22 (K): H 6.749 6.749 7.709 -0.960 RESID 23 (A): N 120.162 120.162 121.862 -1.700 RESID 23 (A): HA 4.246 4.246 4.209 0.037 RESID 23 (A): H 7.009 7.009 8.228 -1.219 RESID 24 (V): N 120.084 120.084 119.293 0.791 RESID 24 (V): HA 4.614 4.614 4.525 0.089 RESID 24 (V): H 8.228 8.228 7.954 0.274 RESID 25 (P): HA 4.755 4.755 4.621 0.134 RESID 26 (D): N 116.823 116.823 119.150 -2.327 RESID 26 (D): HA 5.084 5.084 4.624 0.460 RESID 26 (D): H 7.790 7.790 8.231 -0.441 RESID 27 (C): N 123.015 123.015 122.580 0.435 RESID 27 (C): HA 4.955 4.955 4.416 0.539 RESID 27 (C): H 8.561 8.561 8.729 -0.168 RESID 28 (K): N 115.314 115.314 119.536 -4.222 RESID 28 (K): HA 3.517 3.517 4.953 -1.436 RESID 28 (K): H 8.139 8.139 8.275 -0.136 RESID 29 (K): N 118.227 118.227 121.393 -3.166 RESID 29 (K): HA 4.081 4.081 4.047 0.034 RESID 29 (K): H 7.727 7.727 7.945 -0.218 RESID 30 (C): N 111.351 111.351 113.758 -2.407 RESID 30 (C): HA 4.716 4.716 4.478 0.238 RESID 30 (C): H 6.391 6.391 8.089 -1.698 RESID 31 (H): N 118.380 118.380 119.329 -0.949 RESID 31 (H): HA 3.143 3.143 4.848 -1.705 RESID 31 (H): H 7.187 7.187 7.897 -0.710 RESID 32 (E): N 125.425 125.425 126.909 -1.484 RESID 32 (E): HA 3.742 3.742 4.190 -0.448 RESID 32 (E): H 7.993 7.993 8.850 -0.857 RESID 33 (K): N 114.958 114.958 119.633 -4.675 RESID 33 (K): HA 4.238 4.238 4.067 0.171 RESID 33 (K): H 8.269 8.269 8.492 -0.223 RESID 34 (G): N 107.549 107.549 104.571 2.978 RESID 34 (G): H 6.687 6.687 7.616 -0.929 RESID 35 (P): HA 0.774 0.774 3.440 -2.666 RESID 36 (G): N 108.941 108.941 110.330 -1.389 RESID 36 (G): H 3.990 3.990 7.502 -3.512 RESID 37 (K): N 117.153 117.153 119.563 -2.410 RESID 37 (K): HA 4.080 4.080 4.294 -0.214 RESID 37 (K): H 7.939 7.939 8.227 -0.288 RESID 38 (I): N 128.347 128.347 123.045 5.302 RESID 38 (I): HA 3.731 3.731 4.330 -0.599 RESID 38 (I): H 10.189 10.189 8.278 1.911 RESID 39 (E): N 130.732 130.732 126.725 4.007 RESID 39 (E): HA 4.091 4.091 4.448 -0.357 RESID 39 (E): H 8.648 8.648 8.751 -0.103 RESID 40 (G): N 113.178 113.178 113.106 0.072 RESID 40 (G): H 9.180 9.180 8.810 0.370 RESID 41 (F): N 121.641 121.641 122.094 -0.453 RESID 41 (F): HA 4.484 4.484 4.453 0.031 RESID 41 (F): H 8.009 8.009 8.070 -0.061 RESID 42 (G): N 114.323 114.323 114.403 -0.080 RESID 42 (G): H 5.985 5.985 7.952 -1.967 RESID 43 (K): N 122.849 122.849 120.420 2.429 RESID 43 (K): HA 2.366 2.366 4.110 -1.744 RESID 43 (K): H 8.990 8.990 7.433 1.557 RESID 44 (E): N 115.299 115.299 120.593 -5.294 RESID 44 (E): HA 3.154 3.154 3.996 -0.842 RESID 44 (E): H 8.112 8.112 8.590 -0.478 RESID 45 (M): N 117.944 117.944 116.137 1.807 RESID 45 (M): HA 3.998 3.998 4.079 -0.081 RESID 45 (M): H 7.584 7.584 8.015 -0.431 RESID 46 (A): N 121.955 121.955 122.301 -0.346 RESID 46 (A): HA 4.186 4.186 4.062 0.124 RESID 46 (A): H 7.902 7.902 7.402 0.500 RESID 47 (H): N 113.351 113.351 114.664 -1.313 RESID 47 (H): HA 2.787 2.787 4.379 -1.592 RESID 47 (H): H 7.104 7.104 8.015 -0.911 RESID 48 (G): N 109.160 109.160 106.494 2.666 RESID 48 (G): H 6.696 6.696 7.766 -1.070 RESID 49 (K): N 124.625 124.625 124.136 0.489 RESID 49 (K): HA 3.761 3.761 4.073 -0.312 RESID 49 (K): H 8.734 8.734 8.482 0.252 RESID 50 (G): N 105.576 105.576 110.650 -5.074 RESID 50 (G): H 8.456 8.456 8.554 -0.098 RESID 51 (C): N 111.492 111.492 117.636 -6.144 RESID 51 (C): HA 5.596 5.596 4.448 1.148 RESID 51 (C): H 6.733 6.733 7.723 -0.990 RESID 52 (K): N 120.106 120.106 122.343 -2.237 RESID 52 (K): HA 2.538 2.538 4.357 -1.819 RESID 52 (K): H 7.982 7.982 8.389 -0.407 RESID 53 (G): N 102.100 102.100 107.527 -5.427 RESID 53 (G): H 8.436 8.436 8.757 -0.321 RESID 54 (C): N 121.145 121.145 121.451 -0.306 RESID 54 (C): HA 4.416 4.416 4.142 0.274 RESID 54 (C): H 6.596 6.596 8.324 -1.728 RESID 55 (H): N 117.698 117.698 119.421 -1.723 RESID 55 (H): HA 3.725 3.725 4.140 -0.415 RESID 55 (H): H 5.393 5.393 8.038 -2.645 RESID 56 (E): N 117.010 117.010 118.607 -1.597 RESID 56 (E): HA 3.653 3.653 4.234 -0.581 RESID 56 (E): H 8.000 8.000 9.272 -1.272 RESID 57 (E): N 120.653 120.653 119.732 0.921 RESID 57 (E): HA 4.032 4.032 4.230 -0.198 RESID 57 (E): H 7.584 7.584 7.931 -0.347 RESID 58 (M): N 115.249 115.249 117.423 -2.174 RESID 58 (M): HA 4.404 4.404 4.474 -0.070 RESID 58 (M): H 8.807 8.807 8.459 0.348 RESID 59 (K): N 114.434 114.434 115.320 -0.886 RESID 59 (K): HA 3.736 3.736 4.118 -0.382 RESID 59 (K): H 7.700 7.700 8.554 -0.854 RESID 60 (K): N 118.674 118.674 117.497 1.177 RESID 60 (K): HA 4.315 4.315 4.351 -0.036 RESID 60 (K): H 7.631 7.631 7.926 -0.295 RESID 61 (G): N 104.053 104.053 109.057 -5.004 RESID 61 (G): H 7.600 7.600 7.985 -0.385 RESID 62 (P): HA 3.968 3.968 4.605 -0.637 RESID 63 (T): N 108.819 108.819 112.180 -3.361 RESID 63 (T): HA 4.411 4.411 4.631 -0.220 RESID 63 (T): H 8.296 8.296 9.565 -1.269 RESID 64 (K): N 124.202 124.202 121.699 2.503 RESID 64 (K): HA 5.172 5.172 4.678 0.494 RESID 64 (K): H 8.449 8.449 7.538 0.911 RESID 65 (C): N 117.905 117.905 120.221 -2.316 RESID 65 (C): HA 4.840 4.840 4.424 0.416 RESID 65 (C): H 8.751 8.751 8.801 -0.050 RESID 66 (G): N 101.931 101.931 105.533 -3.602 RESID 66 (G): H 8.859 8.859 8.433 0.426 RESID 67 (E): N 116.570 116.570 118.041 -1.471 RESID 67 (E): HA 4.173 4.173 4.668 -0.495 RESID 67 (E): H 7.711 7.711 8.040 -0.329 RESID 68 (C): N 114.622 114.622 116.260 -1.638 RESID 68 (C): HA 4.682 4.682 4.593 0.089 RESID 68 (C): H 6.445 6.445 7.425 -0.980 RESID 69 (H): N 117.976 117.976 120.842 -2.866 RESID 69 (H): HA 2.758 2.758 4.901 -2.143 RESID 69 (H): H 6.882 6.882 7.933 -1.051 RESID 70 (K): N 123.658 123.658 126.055 -2.397 RESID 70 (K): HA 4.241 4.241 4.697 -0.456 RESID 70 (K): H 7.073 7.073 7.767 -0.694 N HA C CA CB H RESID 3 (D): -2.678 0.343 ----- ----- ----- -0.929 RESID 4 (I): -7.083 -0.281 ----- ----- ----- 0.357 RESID 5 (V): 0.676 0.399 ----- ----- ----- 0.473 RESID 6 (L): 4.412 0.406 ----- ----- ----- 1.474 RESID 7 (K): 1.940 0.005 ----- ----- ----- 0.092 RESID 8 (A): -3.871 0.259 ----- ----- ----- 0.111 RESID 9 (K): 3.027 -0.161 ----- ----- ----- 1.610 RESID 10 (N): -3.071 -0.363 ----- ----- ----- 0.878 RESID 11 (G): 2.881 ----- ----- ----- ----- -0.764 RESID 12 (D): 5.081 -0.339 ----- ----- ----- -0.464 RESID 13 (V): 0.534 -0.210 ----- ----- ----- 0.338 RESID 14 (K): 1.405 0.695 ----- ----- ----- 0.824 RESID 15 (L): 1.409 -0.133 ----- ----- ----- 1.001 RESID 16 (P): ----- 0.367 ----- ----- ----- ----- RESID 17 (H): 9.902 -2.348 ----- ----- ----- -1.977 RESID 18 (K): -0.502 -1.304 ----- ----- ----- -0.999 RESID 19 (A): 0.173 -0.592 ----- ----- ----- -0.918 RESID 20 (H): -0.871 -1.690 ----- ----- ----- -2.502 RESID 21 (Q): 0.359 -0.005 ----- ----- ----- -1.368 RESID 22 (K): -2.498 -0.268 ----- ----- ----- -0.960 RESID 23 (A): -1.700 0.037 ----- ----- ----- -1.219 RESID 24 (V): 0.791 0.089 ----- ----- ----- 0.274 RESID 25 (P): ----- 0.134 ----- ----- ----- ----- RESID 26 (D): -2.327 0.460 ----- ----- ----- -0.441 RESID 27 (C): 0.435 0.539 ----- ----- ----- -0.168 RESID 28 (K): -4.222 -1.436 ----- ----- ----- -0.136 RESID 29 (K): -3.166 0.034 ----- ----- ----- -0.218 RESID 30 (C): -2.407 0.238 ----- ----- ----- -1.698 RESID 31 (H): -0.949 -1.705 ----- ----- ----- -0.710 RESID 32 (E): -1.484 -0.448 ----- ----- ----- -0.857 RESID 33 (K): -4.675 0.171 ----- ----- ----- -0.223 RESID 34 (G): 2.978 ----- ----- ----- ----- -0.929 RESID 35 (P): ----- -2.666 ----- ----- ----- ----- RESID 36 (G): -1.389 ----- ----- ----- ----- -3.512 RESID 37 (K): -2.410 -0.214 ----- ----- ----- -0.288 RESID 38 (I): 5.302 -0.599 ----- ----- ----- 1.911 RESID 39 (E): 4.007 -0.357 ----- ----- ----- -0.103 RESID 40 (G): 0.072 ----- ----- ----- ----- 0.370 RESID 41 (F): -0.453 0.031 ----- ----- ----- -0.061 RESID 42 (G): -0.080 ----- ----- ----- ----- -1.967 RESID 43 (K): 2.429 -1.744 ----- ----- ----- 1.557 RESID 44 (E): -5.294 -0.842 ----- ----- ----- -0.478 RESID 45 (M): 1.807 -0.081 ----- ----- ----- -0.431 RESID 46 (A): -0.346 0.124 ----- ----- ----- 0.500 RESID 47 (H): -1.313 -1.592 ----- ----- ----- -0.911 RESID 48 (G): 2.666 ----- ----- ----- ----- -1.070 RESID 49 (K): 0.489 -0.312 ----- ----- ----- 0.252 RESID 50 (G): -5.074 ----- ----- ----- ----- -0.098 RESID 51 (C): -6.144 1.148 ----- ----- ----- -0.990 RESID 52 (K): -2.237 -1.819 ----- ----- ----- -0.407 RESID 53 (G): -5.427 ----- ----- ----- ----- -0.321 RESID 54 (C): -0.306 0.274 ----- ----- ----- -1.728 RESID 55 (H): -1.723 -0.415 ----- ----- ----- -2.645 RESID 56 (E): -1.597 -0.581 ----- ----- ----- -1.272 RESID 57 (E): 0.921 -0.198 ----- ----- ----- -0.347 RESID 58 (M): -2.174 -0.070 ----- ----- ----- 0.348 RESID 59 (K): -0.886 -0.382 ----- ----- ----- -0.854 RESID 60 (K): 1.177 -0.036 ----- ----- ----- -0.295 RESID 61 (G): -5.004 ----- ----- ----- ----- -0.385 RESID 62 (P): ----- -0.637 ----- ----- ----- ----- RESID 63 (T): -3.361 -0.220 ----- ----- ----- -1.269 RESID 64 (K): 2.503 0.494 ----- ----- ----- 0.911 RESID 65 (C): -2.316 0.416 ----- ----- ----- -0.050 RESID 66 (G): -3.602 ----- ----- ----- ----- 0.426 RESID 67 (E): -1.471 -0.495 ----- ----- ----- -0.329 RESID 68 (C): -1.638 0.089 ----- ----- ----- -0.980 RESID 69 (H): -2.866 -2.143 ----- ----- ----- -1.051 RESID 70 (K): -2.397 -0.456 ----- ----- ----- -0.694 DATA CS_STAT_INFO N RMS: 3.124 ppm Count: 64 Average Difference: 0.682 +/- 3.073 ppm DATA CS_STAT_INFO HA RMS: 0.846 ppm Count: 79 Average Difference: 0.361 +/- 0.770 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.087 ppm Count: 64 Average Difference: 0.411 +/- 1.014 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.814 4.814 4.598 0.216 RESID 3 (D): N 117.096 117.096 120.096 -3.000 RESID 3 (D): HA 4.773 4.773 4.423 0.350 RESID 3 (D): H 7.358 7.358 8.278 -0.920 RESID 4 (I): N 121.741 121.741 128.536 -6.795 RESID 4 (I): HA 3.950 3.950 4.229 -0.279 RESID 4 (I): H 8.157 8.157 7.789 0.368 RESID 5 (V): N 127.721 127.721 128.215 -0.494 RESID 5 (V): HA 4.333 4.333 4.067 0.266 RESID 5 (V): H 8.678 8.678 8.391 0.287 RESID 6 (L): N 133.376 133.376 128.541 4.835 RESID 6 (L): HA 4.965 4.965 4.545 0.420 RESID 6 (L): H 9.644 9.644 8.235 1.409 RESID 7 (K): N 123.987 123.987 121.814 2.173 RESID 7 (K): HA 4.295 4.295 4.337 -0.042 RESID 7 (K): H 8.600 8.600 8.493 0.107 RESID 8 (A): N 124.059 124.059 128.039 -3.980 RESID 8 (A): HA 4.885 4.885 4.639 0.246 RESID 8 (A): H 8.640 8.640 8.570 0.070 RESID 9 (K): N 125.221 125.221 122.183 3.038 RESID 9 (K): HA 4.010 4.010 4.157 -0.147 RESID 9 (K): H 10.291 10.291 8.684 1.607 RESID 10 (N): N 114.013 114.013 117.024 -3.011 RESID 10 (N): HA 4.291 4.291 4.662 -0.371 RESID 10 (N): H 8.848 8.848 7.947 0.901 RESID 11 (G): N 110.695 110.695 107.720 2.975 RESID 11 (G): H 6.961 6.961 7.769 -0.808 RESID 12 (D): N 129.394 129.394 123.889 5.505 RESID 12 (D): HA 4.310 4.310 4.538 -0.228 RESID 12 (D): H 8.062 8.062 8.508 -0.446 RESID 13 (V): N 121.995 121.995 120.936 1.059 RESID 13 (V): HA 4.182 4.182 4.420 -0.238 RESID 13 (V): H 8.586 8.586 8.309 0.277 RESID 14 (K): N 129.052 129.052 127.294 1.758 RESID 14 (K): HA 4.757 4.757 4.086 0.671 RESID 14 (K): H 9.015 9.015 8.298 0.717 RESID 15 (L): N 128.888 128.888 128.332 0.556 RESID 15 (L): HA 4.734 4.734 4.888 -0.154 RESID 15 (L): H 9.237 9.237 8.022 1.215 RESID 16 (P): HA 4.837 4.837 4.473 0.364 RESID 17 (H): N 132.791 132.791 122.773 10.018 RESID 17 (H): HA 1.649 1.649 3.990 -2.341 RESID 17 (H): H 7.135 7.135 9.043 -1.908 RESID 18 (K): N 119.290 119.290 119.737 -0.447 RESID 18 (K): HA 2.956 2.956 4.204 -1.248 RESID 18 (K): H 7.446 7.446 8.493 -1.047 RESID 19 (A): N 120.287 120.287 118.799 1.488 RESID 19 (A): HA 3.485 3.485 4.124 -0.639 RESID 19 (A): H 7.305 7.305 7.982 -0.677 RESID 20 (H): N 116.668 116.668 117.550 -0.882 RESID 20 (H): HA 2.573 2.573 4.245 -1.672 RESID 20 (H): H 6.618 6.618 9.086 -2.468 RESID 21 (Q): N 117.664 117.664 117.035 0.629 RESID 21 (Q): HA 4.026 4.026 4.049 -0.023 RESID 21 (Q): H 7.026 7.026 8.555 -1.529 RESID 22 (K): N 115.540 115.540 119.297 -3.757 RESID 22 (K): HA 4.013 4.013 4.255 -0.242 RESID 22 (K): H 6.749 6.749 8.047 -1.298 RESID 23 (A): N 120.162 120.162 121.175 -1.013 RESID 23 (A): HA 4.246 4.246 4.225 0.021 RESID 23 (A): H 7.009 7.009 7.823 -0.814 RESID 24 (V): N 120.084 120.084 118.192 1.892 RESID 24 (V): HA 4.614 4.614 4.505 0.109 RESID 24 (V): H 8.228 8.228 7.709 0.519 RESID 25 (P): HA 4.755 4.755 4.336 0.419 RESID 26 (D): N 116.823 116.823 118.697 -1.874 RESID 26 (D): HA 5.084 5.084 4.790 0.294 RESID 26 (D): H 7.790 7.790 7.948 -0.158 RESID 27 (C): N 123.015 123.015 124.577 -1.562 RESID 27 (C): HA 4.955 4.955 4.469 0.486 RESID 27 (C): H 8.561 8.561 8.630 -0.069 RESID 28 (K): N 115.314 115.314 119.622 -4.308 RESID 28 (K): HA 3.517 3.517 4.934 -1.417 RESID 28 (K): H 8.139 8.139 8.179 -0.040 RESID 29 (K): N 118.227 118.227 121.240 -3.013 RESID 29 (K): HA 4.081 4.081 4.082 -0.001 RESID 29 (K): H 7.727 7.727 7.907 -0.180 RESID 30 (C): N 111.351 111.351 113.986 -2.635 RESID 30 (C): HA 4.716 4.716 4.513 0.203 RESID 30 (C): H 6.391 6.391 8.105 -1.714 RESID 31 (H): N 118.380 118.380 119.370 -0.990 RESID 31 (H): HA 3.143 3.143 4.810 -1.667 RESID 31 (H): H 7.187 7.187 7.915 -0.728 RESID 32 (E): N 125.425 125.425 127.551 -2.126 RESID 32 (E): HA 3.742 3.742 4.108 -0.366 RESID 32 (E): H 7.993 7.993 8.816 -0.823 RESID 33 (K): N 114.958 114.958 119.255 -4.297 RESID 33 (K): HA 4.238 4.238 4.067 0.171 RESID 33 (K): H 8.269 8.269 8.519 -0.250 RESID 34 (G): N 107.549 107.549 103.895 3.654 RESID 34 (G): H 6.687 6.687 7.498 -0.811 RESID 35 (P): HA 0.774 0.774 3.283 -2.509 RESID 36 (G): N 108.941 108.941 110.661 -1.720 RESID 36 (G): H 3.990 3.990 7.180 -3.190 RESID 37 (K): N 117.153 117.153 120.010 -2.857 RESID 37 (K): HA 4.080 4.080 4.240 -0.160 RESID 37 (K): H 7.939 7.939 8.204 -0.265 RESID 38 (I): N 128.347 128.347 122.085 6.262 RESID 38 (I): HA 3.731 3.731 4.345 -0.614 RESID 38 (I): H 10.189 10.189 8.363 1.826 RESID 39 (E): N 130.732 130.732 126.647 4.085 RESID 39 (E): HA 4.091 4.091 4.541 -0.450 RESID 39 (E): H 8.648 8.648 8.742 -0.094 RESID 40 (G): N 113.178 113.178 112.830 0.348 RESID 40 (G): H 9.180 9.180 8.667 0.513 RESID 41 (F): N 121.641 121.641 123.834 -2.193 RESID 41 (F): HA 4.484 4.484 4.437 0.047 RESID 41 (F): H 8.009 8.009 8.173 -0.164 RESID 42 (G): N 114.323 114.323 113.675 0.648 RESID 42 (G): H 5.985 5.985 8.298 -2.313 RESID 43 (K): N 122.849 122.849 119.560 3.289 RESID 43 (K): HA 2.366 2.366 3.867 -1.501 RESID 43 (K): H 8.990 8.990 7.523 1.467 RESID 44 (E): N 115.299 115.299 121.608 -6.309 RESID 44 (E): HA 3.154 3.154 4.001 -0.847 RESID 44 (E): H 8.112 8.112 8.541 -0.429 RESID 45 (M): N 117.944 117.944 116.856 1.088 RESID 45 (M): HA 3.998 3.998 4.061 -0.063 RESID 45 (M): H 7.584 7.584 8.122 -0.538 RESID 46 (A): N 121.955 121.955 122.268 -0.313 RESID 46 (A): HA 4.186 4.186 3.956 0.230 RESID 46 (A): H 7.902 7.902 7.042 0.860 RESID 47 (H): N 113.351 113.351 114.441 -1.090 RESID 47 (H): HA 2.787 2.787 4.384 -1.597 RESID 47 (H): H 7.104 7.104 8.047 -0.943 RESID 48 (G): N 109.160 109.160 107.402 1.758 RESID 48 (G): H 6.696 6.696 7.779 -1.083 RESID 49 (K): N 124.625 124.625 123.933 0.692 RESID 49 (K): HA 3.761 3.761 4.168 -0.407 RESID 49 (K): H 8.734 8.734 8.642 0.092 RESID 50 (G): N 105.576 105.576 109.684 -4.108 RESID 50 (G): H 8.456 8.456 8.500 -0.044 RESID 51 (C): N 111.492 111.492 117.823 -6.331 RESID 51 (C): HA 5.596 5.596 4.435 1.161 RESID 51 (C): H 6.733 6.733 7.624 -0.891 RESID 52 (K): N 120.106 120.106 122.429 -2.323 RESID 52 (K): HA 2.538 2.538 4.302 -1.764 RESID 52 (K): H 7.982 7.982 8.261 -0.279 RESID 53 (G): N 102.100 102.100 107.546 -5.446 RESID 53 (G): H 8.436 8.436 8.785 -0.349 RESID 54 (C): N 121.145 121.145 121.670 -0.525 RESID 54 (C): HA 4.416 4.416 4.299 0.117 RESID 54 (C): H 6.596 6.596 8.296 -1.700 RESID 55 (H): N 117.698 117.698 119.413 -1.715 RESID 55 (H): HA 3.725 3.725 4.120 -0.395 RESID 55 (H): H 5.393 5.393 8.197 -2.804 RESID 56 (E): N 117.010 117.010 118.739 -1.729 RESID 56 (E): HA 3.653 3.653 4.246 -0.593 RESID 56 (E): H 8.000 8.000 9.275 -1.275 RESID 57 (E): N 120.653 120.653 119.562 1.091 RESID 57 (E): HA 4.032 4.032 4.221 -0.189 RESID 57 (E): H 7.584 7.584 8.008 -0.424 RESID 58 (M): N 115.249 115.249 117.118 -1.869 RESID 58 (M): HA 4.404 4.404 4.508 -0.104 RESID 58 (M): H 8.807 8.807 8.309 0.498 RESID 59 (K): N 114.434 114.434 116.030 -1.596 RESID 59 (K): HA 3.736 3.736 4.102 -0.366 RESID 59 (K): H 7.700 7.700 8.554 -0.854 RESID 60 (K): N 118.674 118.674 116.902 1.772 RESID 60 (K): HA 4.315 4.315 4.408 -0.093 RESID 60 (K): H 7.631 7.631 7.957 -0.326 RESID 61 (G): N 104.053 104.053 109.245 -5.192 RESID 61 (G): H 7.600 7.600 8.028 -0.428 RESID 62 (P): HA 3.968 3.968 4.877 -0.909 RESID 63 (T): N 108.819 108.819 111.698 -2.879 RESID 63 (T): HA 4.411 4.411 4.651 -0.240 RESID 63 (T): H 8.296 8.296 9.263 -0.967 RESID 64 (K): N 124.202 124.202 120.699 3.503 RESID 64 (K): HA 5.172 5.172 4.656 0.516 RESID 64 (K): H 8.449 8.449 7.415 1.034 RESID 65 (C): N 117.905 117.905 120.317 -2.412 RESID 65 (C): HA 4.840 4.840 4.404 0.436 RESID 65 (C): H 8.751 8.751 8.793 -0.042 RESID 66 (G): N 101.931 101.931 106.176 -4.245 RESID 66 (G): H 8.859 8.859 8.723 0.136 RESID 67 (E): N 116.570 116.570 118.961 -2.391 RESID 67 (E): HA 4.173 4.173 4.503 -0.330 RESID 67 (E): H 7.711 7.711 8.231 -0.520 RESID 68 (C): N 114.622 114.622 117.361 -2.739 RESID 68 (C): HA 4.682 4.682 4.544 0.138 RESID 68 (C): H 6.445 6.445 7.584 -1.139 RESID 69 (H): N 117.976 117.976 121.310 -3.334 RESID 69 (H): HA 2.758 2.758 4.933 -2.175 RESID 69 (H): H 6.882 6.882 7.992 -1.110 RESID 70 (K): N 123.658 123.658 125.864 -2.206 RESID 70 (K): HA 4.241 4.241 4.594 -0.353 RESID 70 (K): H 7.073 7.073 7.846 -0.773 N HA C CA CB H RESID 3 (D): -3.000 0.350 ----- ----- ----- -0.920 RESID 4 (I): -6.795 -0.279 ----- ----- ----- 0.368 RESID 5 (V): -0.494 0.266 ----- ----- ----- 0.287 RESID 6 (L): 4.835 0.420 ----- ----- ----- 1.409 RESID 7 (K): 2.173 -0.042 ----- ----- ----- 0.107 RESID 8 (A): -3.980 0.246 ----- ----- ----- 0.070 RESID 9 (K): 3.038 -0.147 ----- ----- ----- 1.607 RESID 10 (N): -3.011 -0.371 ----- ----- ----- 0.901 RESID 11 (G): 2.975 ----- ----- ----- ----- -0.808 RESID 12 (D): 5.505 -0.228 ----- ----- ----- -0.446 RESID 13 (V): 1.059 -0.238 ----- ----- ----- 0.277 RESID 14 (K): 1.758 0.671 ----- ----- ----- 0.717 RESID 15 (L): 0.556 -0.154 ----- ----- ----- 1.215 RESID 16 (P): ----- 0.364 ----- ----- ----- ----- RESID 17 (H): 10.018 -2.341 ----- ----- ----- -1.908 RESID 18 (K): -0.447 -1.248 ----- ----- ----- -1.047 RESID 19 (A): 1.488 -0.639 ----- ----- ----- -0.677 RESID 20 (H): -0.882 -1.672 ----- ----- ----- -2.468 RESID 21 (Q): 0.629 -0.023 ----- ----- ----- -1.529 RESID 22 (K): -3.757 -0.242 ----- ----- ----- -1.298 RESID 23 (A): -1.013 0.021 ----- ----- ----- -0.814 RESID 24 (V): 1.892 0.109 ----- ----- ----- 0.519 RESID 25 (P): ----- 0.419 ----- ----- ----- ----- RESID 26 (D): -1.874 0.294 ----- ----- ----- -0.158 RESID 27 (C): -1.562 0.486 ----- ----- ----- -0.069 RESID 28 (K): -4.308 -1.417 ----- ----- ----- -0.040 RESID 29 (K): -3.013 -0.001 ----- ----- ----- -0.180 RESID 30 (C): -2.635 0.203 ----- ----- ----- -1.714 RESID 31 (H): -0.990 -1.667 ----- ----- ----- -0.728 RESID 32 (E): -2.126 -0.366 ----- ----- ----- -0.823 RESID 33 (K): -4.297 0.171 ----- ----- ----- -0.250 RESID 34 (G): 3.654 ----- ----- ----- ----- -0.811 RESID 35 (P): ----- -2.509 ----- ----- ----- ----- RESID 36 (G): -1.720 ----- ----- ----- ----- -3.190 RESID 37 (K): -2.857 -0.160 ----- ----- ----- -0.265 RESID 38 (I): 6.262 -0.614 ----- ----- ----- 1.826 RESID 39 (E): 4.085 -0.450 ----- ----- ----- -0.094 RESID 40 (G): 0.348 ----- ----- ----- ----- 0.513 RESID 41 (F): -2.193 0.047 ----- ----- ----- -0.164 RESID 42 (G): 0.648 ----- ----- ----- ----- -2.313 RESID 43 (K): 3.289 -1.501 ----- ----- ----- 1.467 RESID 44 (E): -6.309 -0.847 ----- ----- ----- -0.429 RESID 45 (M): 1.088 -0.063 ----- ----- ----- -0.538 RESID 46 (A): -0.313 0.230 ----- ----- ----- 0.860 RESID 47 (H): -1.090 -1.597 ----- ----- ----- -0.943 RESID 48 (G): 1.758 ----- ----- ----- ----- -1.083 RESID 49 (K): 0.692 -0.407 ----- ----- ----- 0.092 RESID 50 (G): -4.108 ----- ----- ----- ----- -0.044 RESID 51 (C): -6.331 1.161 ----- ----- ----- -0.891 RESID 52 (K): -2.323 -1.764 ----- ----- ----- -0.279 RESID 53 (G): -5.446 ----- ----- ----- ----- -0.349 RESID 54 (C): -0.525 0.117 ----- ----- ----- -1.700 RESID 55 (H): -1.715 -0.395 ----- ----- ----- -2.804 RESID 56 (E): -1.729 -0.593 ----- ----- ----- -1.275 RESID 57 (E): 1.091 -0.189 ----- ----- ----- -0.424 RESID 58 (M): -1.869 -0.104 ----- ----- ----- 0.498 RESID 59 (K): -1.596 -0.366 ----- ----- ----- -0.854 RESID 60 (K): 1.772 -0.093 ----- ----- ----- -0.326 RESID 61 (G): -5.192 ----- ----- ----- ----- -0.428 RESID 62 (P): ----- -0.909 ----- ----- ----- ----- RESID 63 (T): -2.879 -0.240 ----- ----- ----- -0.967 RESID 64 (K): 3.503 0.516 ----- ----- ----- 1.034 RESID 65 (C): -2.412 0.436 ----- ----- ----- -0.042 RESID 66 (G): -4.245 ----- ----- ----- ----- 0.136 RESID 67 (E): -2.391 -0.330 ----- ----- ----- -0.520 RESID 68 (C): -2.739 0.138 ----- ----- ----- -1.139 RESID 69 (H): -3.334 -2.175 ----- ----- ----- -1.110 RESID 70 (K): -2.206 -0.353 ----- ----- ----- -0.773 DATA CS_STAT_INFO N RMS: 3.307 ppm Count: 64 Average Difference: 0.712 +/- 3.255 ppm DATA CS_STAT_INFO HA RMS: 0.839 ppm Count: 79 Average Difference: 0.361 +/- 0.763 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.086 ppm Count: 64 Average Difference: 0.402 +/- 1.017 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.814 4.814 4.628 0.186 RESID 3 (D): N 117.096 117.096 119.742 -2.646 RESID 3 (D): HA 4.773 4.773 4.589 0.184 RESID 3 (D): H 7.358 7.358 8.167 -0.809 RESID 4 (I): N 121.741 121.741 128.326 -6.585 RESID 4 (I): HA 3.950 3.950 4.332 -0.382 RESID 4 (I): H 8.157 8.157 7.997 0.160 RESID 5 (V): N 127.721 127.721 127.641 0.080 RESID 5 (V): HA 4.333 4.333 4.020 0.313 RESID 5 (V): H 8.678 8.678 8.390 0.288 RESID 6 (L): N 133.376 133.376 128.958 4.418 RESID 6 (L): HA 4.965 4.965 4.567 0.398 RESID 6 (L): H 9.644 9.644 8.160 1.484 RESID 7 (K): N 123.987 123.987 121.733 2.254 RESID 7 (K): HA 4.295 4.295 4.366 -0.071 RESID 7 (K): H 8.600 8.600 8.478 0.122 RESID 8 (A): N 124.059 124.059 128.825 -4.766 RESID 8 (A): HA 4.885 4.885 4.598 0.287 RESID 8 (A): H 8.640 8.640 8.642 -0.002 RESID 9 (K): N 125.221 125.221 122.822 2.399 RESID 9 (K): HA 4.010 4.010 4.199 -0.189 RESID 9 (K): H 10.291 10.291 8.725 1.566 RESID 10 (N): N 114.013 114.013 115.881 -1.868 RESID 10 (N): HA 4.291 4.291 4.682 -0.391 RESID 10 (N): H 8.848 8.848 7.902 0.946 RESID 11 (G): N 110.695 110.695 107.833 2.862 RESID 11 (G): H 6.961 6.961 7.702 -0.741 RESID 12 (D): N 129.394 129.394 124.058 5.336 RESID 12 (D): HA 4.310 4.310 4.559 -0.249 RESID 12 (D): H 8.062 8.062 8.520 -0.458 RESID 13 (V): N 121.995 121.995 121.190 0.805 RESID 13 (V): HA 4.182 4.182 4.441 -0.259 RESID 13 (V): H 8.586 8.586 8.248 0.338 RESID 14 (K): N 129.052 129.052 127.568 1.484 RESID 14 (K): HA 4.757 4.757 4.132 0.625 RESID 14 (K): H 9.015 9.015 8.341 0.674 RESID 15 (L): N 128.888 128.888 127.726 1.162 RESID 15 (L): HA 4.734 4.734 4.866 -0.132 RESID 15 (L): H 9.237 9.237 7.943 1.294 RESID 16 (P): HA 4.837 4.837 4.718 0.119 RESID 17 (H): N 132.791 132.791 123.671 9.120 RESID 17 (H): HA 1.649 1.649 4.012 -2.363 RESID 17 (H): H 7.135 7.135 8.666 -1.531 RESID 18 (K): N 119.290 119.290 119.699 -0.409 RESID 18 (K): HA 2.956 2.956 4.141 -1.185 RESID 18 (K): H 7.446 7.446 8.496 -1.050 RESID 19 (A): N 120.287 120.287 119.578 0.709 RESID 19 (A): HA 3.485 3.485 4.057 -0.572 RESID 19 (A): H 7.305 7.305 8.253 -0.948 RESID 20 (H): N 116.668 116.668 117.241 -0.573 RESID 20 (H): HA 2.573 2.573 4.269 -1.696 RESID 20 (H): H 6.618 6.618 8.867 -2.249 RESID 21 (Q): N 117.664 117.664 117.482 0.182 RESID 21 (Q): HA 4.026 4.026 4.110 -0.084 RESID 21 (Q): H 7.026 7.026 8.342 -1.316 RESID 22 (K): N 115.540 115.540 118.571 -3.031 RESID 22 (K): HA 4.013 4.013 4.237 -0.224 RESID 22 (K): H 6.749 6.749 7.822 -1.073 RESID 23 (A): N 120.162 120.162 121.828 -1.666 RESID 23 (A): HA 4.246 4.246 4.212 0.034 RESID 23 (A): H 7.009 7.009 8.360 -1.351 RESID 24 (V): N 120.084 120.084 119.191 0.893 RESID 24 (V): HA 4.614 4.614 4.460 0.154 RESID 24 (V): H 8.228 8.228 7.454 0.774 RESID 25 (P): HA 4.755 4.755 4.620 0.135 RESID 26 (D): N 116.823 116.823 119.334 -2.511 RESID 26 (D): HA 5.084 5.084 4.643 0.441 RESID 26 (D): H 7.790 7.790 8.149 -0.359 RESID 27 (C): N 123.015 123.015 122.742 0.273 RESID 27 (C): HA 4.955 4.955 4.430 0.525 RESID 27 (C): H 8.561 8.561 8.735 -0.174 RESID 28 (K): N 115.314 115.314 119.449 -4.135 RESID 28 (K): HA 3.517 3.517 4.923 -1.406 RESID 28 (K): H 8.139 8.139 8.284 -0.145 RESID 29 (K): N 118.227 118.227 121.436 -3.209 RESID 29 (K): HA 4.081 4.081 4.084 -0.003 RESID 29 (K): H 7.727 7.727 7.854 -0.127 RESID 30 (C): N 111.351 111.351 113.877 -2.526 RESID 30 (C): HA 4.716 4.716 4.513 0.203 RESID 30 (C): H 6.391 6.391 8.046 -1.655 RESID 31 (H): N 118.380 118.380 119.716 -1.336 RESID 31 (H): HA 3.143 3.143 4.837 -1.694 RESID 31 (H): H 7.187 7.187 7.991 -0.804 RESID 32 (E): N 125.425 125.425 126.790 -1.365 RESID 32 (E): HA 3.742 3.742 4.251 -0.509 RESID 32 (E): H 7.993 7.993 8.844 -0.851 RESID 33 (K): N 114.958 114.958 119.387 -4.429 RESID 33 (K): HA 4.238 4.238 4.089 0.149 RESID 33 (K): H 8.269 8.269 8.485 -0.216 RESID 34 (G): N 107.549 107.549 104.024 3.525 RESID 34 (G): H 6.687 6.687 7.486 -0.799 RESID 35 (P): HA 0.774 0.774 3.393 -2.619 RESID 36 (G): N 108.941 108.941 110.202 -1.261 RESID 36 (G): H 3.990 3.990 7.468 -3.478 RESID 37 (K): N 117.153 117.153 119.440 -2.287 RESID 37 (K): HA 4.080 4.080 4.288 -0.208 RESID 37 (K): H 7.939 7.939 8.215 -0.276 RESID 38 (I): N 128.347 128.347 121.919 6.428 RESID 38 (I): HA 3.731 3.731 4.305 -0.574 RESID 38 (I): H 10.189 10.189 8.257 1.932 RESID 39 (E): N 130.732 130.732 126.838 3.894 RESID 39 (E): HA 4.091 4.091 4.405 -0.314 RESID 39 (E): H 8.648 8.648 8.598 0.050 RESID 40 (G): N 113.178 113.178 111.374 1.804 RESID 40 (G): H 9.180 9.180 8.893 0.287 RESID 41 (F): N 121.641 121.641 123.462 -1.821 RESID 41 (F): HA 4.484 4.484 4.318 0.166 RESID 41 (F): H 8.009 8.009 8.146 -0.137 RESID 42 (G): N 114.323 114.323 112.651 1.672 RESID 42 (G): H 5.985 5.985 8.252 -2.267 RESID 43 (K): N 122.849 122.849 118.407 4.442 RESID 43 (K): HA 2.366 2.366 3.789 -1.423 RESID 43 (K): H 8.990 8.990 7.323 1.667 RESID 44 (E): N 115.299 115.299 120.140 -4.841 RESID 44 (E): HA 3.154 3.154 3.965 -0.811 RESID 44 (E): H 8.112 8.112 8.603 -0.491 RESID 45 (M): N 117.944 117.944 117.218 0.726 RESID 45 (M): HA 3.998 3.998 4.030 -0.032 RESID 45 (M): H 7.584 7.584 8.010 -0.426 RESID 46 (A): N 121.955 121.955 121.778 0.177 RESID 46 (A): HA 4.186 4.186 4.002 0.184 RESID 46 (A): H 7.902 7.902 6.984 0.918 RESID 47 (H): N 113.351 113.351 114.533 -1.182 RESID 47 (H): HA 2.787 2.787 4.421 -1.634 RESID 47 (H): H 7.104 7.104 8.281 -1.177 RESID 48 (G): N 109.160 109.160 106.785 2.375 RESID 48 (G): H 6.696 6.696 7.743 -1.047 RESID 49 (K): N 124.625 124.625 122.179 2.446 RESID 49 (K): HA 3.761 3.761 4.232 -0.471 RESID 49 (K): H 8.734 8.734 8.448 0.286 RESID 50 (G): N 105.576 105.576 109.970 -4.394 RESID 50 (G): H 8.456 8.456 8.585 -0.129 RESID 51 (C): N 111.492 111.492 117.654 -6.162 RESID 51 (C): HA 5.596 5.596 4.451 1.145 RESID 51 (C): H 6.733 6.733 7.632 -0.899 RESID 52 (K): N 120.106 120.106 122.424 -2.318 RESID 52 (K): HA 2.538 2.538 4.334 -1.796 RESID 52 (K): H 7.982 7.982 8.272 -0.290 RESID 53 (G): N 102.100 102.100 107.453 -5.353 RESID 53 (G): H 8.436 8.436 8.807 -0.371 RESID 54 (C): N 121.145 121.145 121.619 -0.474 RESID 54 (C): HA 4.416 4.416 4.293 0.123 RESID 54 (C): H 6.596 6.596 8.324 -1.728 RESID 55 (H): N 117.698 117.698 119.445 -1.747 RESID 55 (H): HA 3.725 3.725 4.129 -0.404 RESID 55 (H): H 5.393 5.393 8.150 -2.757 RESID 56 (E): N 117.010 117.010 118.598 -1.588 RESID 56 (E): HA 3.653 3.653 4.247 -0.594 RESID 56 (E): H 8.000 8.000 9.249 -1.249 RESID 57 (E): N 120.653 120.653 119.610 1.043 RESID 57 (E): HA 4.032 4.032 4.180 -0.148 RESID 57 (E): H 7.584 7.584 7.973 -0.389 RESID 58 (M): N 115.249 115.249 116.088 -0.839 RESID 58 (M): HA 4.404 4.404 4.497 -0.093 RESID 58 (M): H 8.807 8.807 8.294 0.513 RESID 59 (K): N 114.434 114.434 115.412 -0.978 RESID 59 (K): HA 3.736 3.736 4.179 -0.443 RESID 59 (K): H 7.700 7.700 8.526 -0.826 RESID 60 (K): N 118.674 118.674 117.537 1.137 RESID 60 (K): HA 4.315 4.315 4.353 -0.038 RESID 60 (K): H 7.631 7.631 7.927 -0.296 RESID 61 (G): N 104.053 104.053 109.059 -5.006 RESID 61 (G): H 7.600 7.600 7.985 -0.385 RESID 62 (P): HA 3.968 3.968 4.697 -0.729 RESID 63 (T): N 108.819 108.819 111.461 -2.642 RESID 63 (T): HA 4.411 4.411 4.615 -0.204 RESID 63 (T): H 8.296 8.296 9.021 -0.725 RESID 64 (K): N 124.202 124.202 120.789 3.413 RESID 64 (K): HA 5.172 5.172 4.569 0.603 RESID 64 (K): H 8.449 8.449 7.534 0.915 RESID 65 (C): N 117.905 117.905 120.501 -2.596 RESID 65 (C): HA 4.840 4.840 4.398 0.442 RESID 65 (C): H 8.751 8.751 8.788 -0.037 RESID 66 (G): N 101.931 101.931 105.351 -3.420 RESID 66 (G): H 8.859 8.859 8.361 0.498 RESID 67 (E): N 116.570 116.570 117.792 -1.222 RESID 67 (E): HA 4.173 4.173 4.510 -0.337 RESID 67 (E): H 7.711 7.711 7.925 -0.214 RESID 68 (C): N 114.622 114.622 117.582 -2.960 RESID 68 (C): HA 4.682 4.682 4.554 0.128 RESID 68 (C): H 6.445 6.445 7.614 -1.169 RESID 69 (H): N 117.976 117.976 121.424 -3.448 RESID 69 (H): HA 2.758 2.758 5.006 -2.248 RESID 69 (H): H 6.882 6.882 7.929 -1.047 RESID 70 (K): N 123.658 123.658 125.933 -2.275 RESID 70 (K): HA 4.241 4.241 4.585 -0.344 RESID 70 (K): H 7.073 7.073 7.939 -0.866 N HA C CA CB H RESID 3 (D): -2.646 0.184 ----- ----- ----- -0.809 RESID 4 (I): -6.585 -0.382 ----- ----- ----- 0.160 RESID 5 (V): 0.080 0.313 ----- ----- ----- 0.288 RESID 6 (L): 4.418 0.398 ----- ----- ----- 1.484 RESID 7 (K): 2.254 -0.071 ----- ----- ----- 0.122 RESID 8 (A): -4.766 0.287 ----- ----- ----- -0.002 RESID 9 (K): 2.399 -0.189 ----- ----- ----- 1.566 RESID 10 (N): -1.868 -0.391 ----- ----- ----- 0.946 RESID 11 (G): 2.862 ----- ----- ----- ----- -0.741 RESID 12 (D): 5.336 -0.249 ----- ----- ----- -0.458 RESID 13 (V): 0.805 -0.259 ----- ----- ----- 0.338 RESID 14 (K): 1.484 0.625 ----- ----- ----- 0.674 RESID 15 (L): 1.162 -0.132 ----- ----- ----- 1.294 RESID 16 (P): ----- 0.119 ----- ----- ----- ----- RESID 17 (H): 9.120 -2.363 ----- ----- ----- -1.531 RESID 18 (K): -0.409 -1.185 ----- ----- ----- -1.050 RESID 19 (A): 0.709 -0.572 ----- ----- ----- -0.948 RESID 20 (H): -0.573 -1.696 ----- ----- ----- -2.249 RESID 21 (Q): 0.182 -0.084 ----- ----- ----- -1.316 RESID 22 (K): -3.031 -0.224 ----- ----- ----- -1.073 RESID 23 (A): -1.666 0.034 ----- ----- ----- -1.351 RESID 24 (V): 0.893 0.154 ----- ----- ----- 0.774 RESID 25 (P): ----- 0.135 ----- ----- ----- ----- RESID 26 (D): -2.511 0.441 ----- ----- ----- -0.359 RESID 27 (C): 0.273 0.525 ----- ----- ----- -0.174 RESID 28 (K): -4.135 -1.406 ----- ----- ----- -0.145 RESID 29 (K): -3.209 -0.003 ----- ----- ----- -0.127 RESID 30 (C): -2.526 0.203 ----- ----- ----- -1.655 RESID 31 (H): -1.336 -1.694 ----- ----- ----- -0.804 RESID 32 (E): -1.365 -0.509 ----- ----- ----- -0.851 RESID 33 (K): -4.429 0.149 ----- ----- ----- -0.216 RESID 34 (G): 3.525 ----- ----- ----- ----- -0.799 RESID 35 (P): ----- -2.619 ----- ----- ----- ----- RESID 36 (G): -1.261 ----- ----- ----- ----- -3.478 RESID 37 (K): -2.287 -0.208 ----- ----- ----- -0.276 RESID 38 (I): 6.428 -0.574 ----- ----- ----- 1.932 RESID 39 (E): 3.894 -0.314 ----- ----- ----- 0.050 RESID 40 (G): 1.804 ----- ----- ----- ----- 0.287 RESID 41 (F): -1.821 0.166 ----- ----- ----- -0.137 RESID 42 (G): 1.672 ----- ----- ----- ----- -2.267 RESID 43 (K): 4.442 -1.423 ----- ----- ----- 1.667 RESID 44 (E): -4.841 -0.811 ----- ----- ----- -0.491 RESID 45 (M): 0.726 -0.032 ----- ----- ----- -0.426 RESID 46 (A): 0.177 0.184 ----- ----- ----- 0.918 RESID 47 (H): -1.182 -1.634 ----- ----- ----- -1.177 RESID 48 (G): 2.375 ----- ----- ----- ----- -1.047 RESID 49 (K): 2.446 -0.471 ----- ----- ----- 0.286 RESID 50 (G): -4.394 ----- ----- ----- ----- -0.129 RESID 51 (C): -6.162 1.145 ----- ----- ----- -0.899 RESID 52 (K): -2.318 -1.796 ----- ----- ----- -0.290 RESID 53 (G): -5.353 ----- ----- ----- ----- -0.371 RESID 54 (C): -0.474 0.123 ----- ----- ----- -1.728 RESID 55 (H): -1.747 -0.404 ----- ----- ----- -2.757 RESID 56 (E): -1.588 -0.594 ----- ----- ----- -1.249 RESID 57 (E): 1.043 -0.148 ----- ----- ----- -0.389 RESID 58 (M): -0.839 -0.093 ----- ----- ----- 0.513 RESID 59 (K): -0.978 -0.443 ----- ----- ----- -0.826 RESID 60 (K): 1.137 -0.038 ----- ----- ----- -0.296 RESID 61 (G): -5.006 ----- ----- ----- ----- -0.385 RESID 62 (P): ----- -0.729 ----- ----- ----- ----- RESID 63 (T): -2.642 -0.204 ----- ----- ----- -0.725 RESID 64 (K): 3.413 0.603 ----- ----- ----- 0.915 RESID 65 (C): -2.596 0.442 ----- ----- ----- -0.037 RESID 66 (G): -3.420 ----- ----- ----- ----- 0.498 RESID 67 (E): -1.222 -0.337 ----- ----- ----- -0.214 RESID 68 (C): -2.960 0.128 ----- ----- ----- -1.169 RESID 69 (H): -3.448 -2.248 ----- ----- ----- -1.047 RESID 70 (K): -2.275 -0.344 ----- ----- ----- -0.866 DATA CS_STAT_INFO N RMS: 3.164 ppm Count: 64 Average Difference: 0.544 +/- 3.141 ppm DATA CS_STAT_INFO HA RMS: 0.843 ppm Count: 79 Average Difference: 0.363 +/- 0.766 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.091 ppm Count: 64 Average Difference: 0.385 +/- 1.029 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.814 4.814 4.534 0.280 RESID 3 (D): N 117.096 117.096 117.717 -0.621 RESID 3 (D): HA 4.773 4.773 4.712 0.061 RESID 3 (D): H 7.358 7.358 8.106 -0.748 RESID 4 (I): N 121.741 121.741 128.616 -6.875 RESID 4 (I): HA 3.950 3.950 4.252 -0.302 RESID 4 (I): H 8.157 8.157 7.718 0.439 RESID 5 (V): N 127.721 127.721 127.338 0.383 RESID 5 (V): HA 4.333 4.333 3.959 0.374 RESID 5 (V): H 8.678 8.678 8.424 0.254 RESID 6 (L): N 133.376 133.376 129.249 4.127 RESID 6 (L): HA 4.965 4.965 4.589 0.376 RESID 6 (L): H 9.644 9.644 8.082 1.562 RESID 7 (K): N 123.987 123.987 119.593 4.394 RESID 7 (K): HA 4.295 4.295 4.406 -0.111 RESID 7 (K): H 8.600 8.600 8.463 0.137 RESID 8 (A): N 124.059 124.059 127.585 -3.526 RESID 8 (A): HA 4.885 4.885 4.551 0.334 RESID 8 (A): H 8.640 8.640 8.404 0.236 RESID 9 (K): N 125.221 125.221 122.517 2.704 RESID 9 (K): HA 4.010 4.010 4.097 -0.087 RESID 9 (K): H 10.291 10.291 8.821 1.470 RESID 10 (N): N 114.013 114.013 115.489 -1.476 RESID 10 (N): HA 4.291 4.291 4.653 -0.362 RESID 10 (N): H 8.848 8.848 7.807 1.041 RESID 11 (G): N 110.695 110.695 107.581 3.114 RESID 11 (G): H 6.961 6.961 7.645 -0.684 RESID 12 (D): N 129.394 129.394 123.950 5.444 RESID 12 (D): HA 4.310 4.310 4.494 -0.184 RESID 12 (D): H 8.062 8.062 8.496 -0.434 RESID 13 (V): N 121.995 121.995 121.358 0.637 RESID 13 (V): HA 4.182 4.182 4.376 -0.194 RESID 13 (V): H 8.586 8.586 8.447 0.139 RESID 14 (K): N 129.052 129.052 126.948 2.104 RESID 14 (K): HA 4.757 4.757 4.054 0.703 RESID 14 (K): H 9.015 9.015 8.169 0.846 RESID 15 (L): N 128.888 128.888 127.295 1.593 RESID 15 (L): HA 4.734 4.734 4.850 -0.116 RESID 15 (L): H 9.237 9.237 8.198 1.039 RESID 16 (P): HA 4.837 4.837 4.683 0.154 RESID 17 (H): N 132.791 132.791 124.049 8.742 RESID 17 (H): HA 1.649 1.649 4.006 -2.357 RESID 17 (H): H 7.135 7.135 9.213 -2.078 RESID 18 (K): N 119.290 119.290 119.069 0.221 RESID 18 (K): HA 2.956 2.956 3.957 -1.001 RESID 18 (K): H 7.446 7.446 7.929 -0.483 RESID 19 (A): N 120.287 120.287 122.148 -1.861 RESID 19 (A): HA 3.485 3.485 4.006 -0.521 RESID 19 (A): H 7.305 7.305 8.158 -0.853 RESID 20 (H): N 116.668 116.668 116.270 0.398 RESID 20 (H): HA 2.573 2.573 4.303 -1.730 RESID 20 (H): H 6.618 6.618 9.116 -2.498 RESID 21 (Q): N 117.664 117.664 116.643 1.021 RESID 21 (Q): HA 4.026 4.026 4.115 -0.089 RESID 21 (Q): H 7.026 7.026 8.185 -1.159 RESID 22 (K): N 115.540 115.540 119.207 -3.667 RESID 22 (K): HA 4.013 4.013 4.250 -0.237 RESID 22 (K): H 6.749 6.749 7.901 -1.152 RESID 23 (A): N 120.162 120.162 120.977 -0.815 RESID 23 (A): HA 4.246 4.246 4.334 -0.088 RESID 23 (A): H 7.009 7.009 8.084 -1.075 RESID 24 (V): N 120.084 120.084 118.743 1.341 RESID 24 (V): HA 4.614 4.614 4.475 0.139 RESID 24 (V): H 8.228 8.228 7.487 0.741 RESID 25 (P): HA 4.755 4.755 4.320 0.435 RESID 26 (D): N 116.823 116.823 118.305 -1.482 RESID 26 (D): HA 5.084 5.084 4.739 0.345 RESID 26 (D): H 7.790 7.790 8.065 -0.275 RESID 27 (C): N 123.015 123.015 124.277 -1.262 RESID 27 (C): HA 4.955 4.955 4.472 0.483 RESID 27 (C): H 8.561 8.561 8.514 0.047 RESID 28 (K): N 115.314 115.314 119.342 -4.028 RESID 28 (K): HA 3.517 3.517 4.980 -1.463 RESID 28 (K): H 8.139 8.139 8.117 0.022 RESID 29 (K): N 118.227 118.227 120.099 -1.872 RESID 29 (K): HA 4.081 4.081 4.110 -0.029 RESID 29 (K): H 7.727 7.727 7.879 -0.152 RESID 30 (C): N 111.351 111.351 114.284 -2.933 RESID 30 (C): HA 4.716 4.716 4.459 0.257 RESID 30 (C): H 6.391 6.391 8.188 -1.797 RESID 31 (H): N 118.380 118.380 118.895 -0.515 RESID 31 (H): HA 3.143 3.143 4.821 -1.678 RESID 31 (H): H 7.187 7.187 7.914 -0.727 RESID 32 (E): N 125.425 125.425 126.040 -0.615 RESID 32 (E): HA 3.742 3.742 4.248 -0.506 RESID 32 (E): H 7.993 7.993 8.857 -0.864 RESID 33 (K): N 114.958 114.958 119.891 -4.933 RESID 33 (K): HA 4.238 4.238 4.085 0.153 RESID 33 (K): H 8.269 8.269 8.440 -0.171 RESID 34 (G): N 107.549 107.549 104.594 2.955 RESID 34 (G): H 6.687 6.687 7.614 -0.927 RESID 35 (P): HA 0.774 0.774 3.423 -2.649 RESID 36 (G): N 108.941 108.941 110.226 -1.285 RESID 36 (G): H 3.990 3.990 7.430 -3.440 RESID 37 (K): N 117.153 117.153 119.634 -2.481 RESID 37 (K): HA 4.080 4.080 4.206 -0.126 RESID 37 (K): H 7.939 7.939 8.314 -0.375 RESID 38 (I): N 128.347 128.347 122.595 5.752 RESID 38 (I): HA 3.731 3.731 4.315 -0.584 RESID 38 (I): H 10.189 10.189 8.199 1.990 RESID 39 (E): N 130.732 130.732 127.622 3.110 RESID 39 (E): HA 4.091 4.091 4.366 -0.275 RESID 39 (E): H 8.648 8.648 8.765 -0.117 RESID 40 (G): N 113.178 113.178 115.161 -1.983 RESID 40 (G): H 9.180 9.180 8.667 0.513 RESID 41 (F): N 121.641 121.641 122.286 -0.645 RESID 41 (F): HA 4.484 4.484 4.399 0.085 RESID 41 (F): H 8.009 8.009 8.017 -0.008 RESID 42 (G): N 114.323 114.323 113.944 0.379 RESID 42 (G): H 5.985 5.985 7.967 -1.982 RESID 43 (K): N 122.849 122.849 119.908 2.941 RESID 43 (K): HA 2.366 2.366 4.189 -1.823 RESID 43 (K): H 8.990 8.990 7.445 1.545 RESID 44 (E): N 115.299 115.299 119.813 -4.514 RESID 44 (E): HA 3.154 3.154 4.026 -0.872 RESID 44 (E): H 8.112 8.112 8.586 -0.474 RESID 45 (M): N 117.944 117.944 117.229 0.715 RESID 45 (M): HA 3.998 3.998 3.959 0.039 RESID 45 (M): H 7.584 7.584 7.966 -0.382 RESID 46 (A): N 121.955 121.955 121.019 0.936 RESID 46 (A): HA 4.186 4.186 4.076 0.110 RESID 46 (A): H 7.902 7.902 7.468 0.434 RESID 47 (H): N 113.351 113.351 116.561 -3.210 RESID 47 (H): HA 2.787 2.787 4.229 -1.442 RESID 47 (H): H 7.104 7.104 7.984 -0.880 RESID 48 (G): N 109.160 109.160 105.988 3.172 RESID 48 (G): H 6.696 6.696 7.819 -1.123 RESID 49 (K): N 124.625 124.625 122.809 1.816 RESID 49 (K): HA 3.761 3.761 4.032 -0.271 RESID 49 (K): H 8.734 8.734 8.494 0.240 RESID 50 (G): N 105.576 105.576 110.803 -5.227 RESID 50 (G): H 8.456 8.456 8.510 -0.054 RESID 51 (C): N 111.492 111.492 118.052 -6.560 RESID 51 (C): HA 5.596 5.596 4.335 1.261 RESID 51 (C): H 6.733 6.733 7.743 -1.010 RESID 52 (K): N 120.106 120.106 122.563 -2.457 RESID 52 (K): HA 2.538 2.538 4.325 -1.787 RESID 52 (K): H 7.982 7.982 8.797 -0.815 RESID 53 (G): N 102.100 102.100 107.656 -5.556 RESID 53 (G): H 8.436 8.436 8.718 -0.282 RESID 54 (C): N 121.145 121.145 121.890 -0.745 RESID 54 (C): HA 4.416 4.416 4.310 0.106 RESID 54 (C): H 6.596 6.596 8.286 -1.690 RESID 55 (H): N 117.698 117.698 119.431 -1.733 RESID 55 (H): HA 3.725 3.725 4.227 -0.502 RESID 55 (H): H 5.393 5.393 8.423 -3.030 RESID 56 (E): N 117.010 117.010 118.156 -1.146 RESID 56 (E): HA 3.653 3.653 4.278 -0.625 RESID 56 (E): H 8.000 8.000 9.067 -1.067 RESID 57 (E): N 120.653 120.653 119.037 1.616 RESID 57 (E): HA 4.032 4.032 4.238 -0.206 RESID 57 (E): H 7.584 7.584 7.844 -0.260 RESID 58 (M): N 115.249 115.249 116.280 -1.031 RESID 58 (M): HA 4.404 4.404 4.452 -0.048 RESID 58 (M): H 8.807 8.807 8.380 0.427 RESID 59 (K): N 114.434 114.434 114.460 -0.026 RESID 59 (K): HA 3.736 3.736 4.177 -0.441 RESID 59 (K): H 7.700 7.700 8.442 -0.742 RESID 60 (K): N 118.674 118.674 117.922 0.752 RESID 60 (K): HA 4.315 4.315 4.354 -0.039 RESID 60 (K): H 7.631 7.631 8.102 -0.471 RESID 61 (G): N 104.053 104.053 109.016 -4.963 RESID 61 (G): H 7.600 7.600 7.934 -0.334 RESID 62 (P): HA 3.968 3.968 4.742 -0.774 RESID 63 (T): N 108.819 108.819 111.049 -2.230 RESID 63 (T): HA 4.411 4.411 4.635 -0.224 RESID 63 (T): H 8.296 8.296 8.891 -0.595 RESID 64 (K): N 124.202 124.202 120.641 3.561 RESID 64 (K): HA 5.172 5.172 4.691 0.481 RESID 64 (K): H 8.449 8.449 7.648 0.801 RESID 65 (C): N 117.905 117.905 120.380 -2.475 RESID 65 (C): HA 4.840 4.840 4.414 0.426 RESID 65 (C): H 8.751 8.751 8.863 -0.112 RESID 66 (G): N 101.931 101.931 106.122 -4.191 RESID 66 (G): H 8.859 8.859 8.676 0.183 RESID 67 (E): N 116.570 116.570 118.900 -2.330 RESID 67 (E): HA 4.173 4.173 4.495 -0.322 RESID 67 (E): H 7.711 7.711 8.118 -0.407 RESID 68 (C): N 114.622 114.622 117.328 -2.706 RESID 68 (C): HA 4.682 4.682 4.532 0.150 RESID 68 (C): H 6.445 6.445 7.612 -1.167 RESID 69 (H): N 117.976 117.976 121.065 -3.089 RESID 69 (H): HA 2.758 2.758 4.893 -2.135 RESID 69 (H): H 6.882 6.882 7.940 -1.058 RESID 70 (K): N 123.658 123.658 126.001 -2.343 RESID 70 (K): HA 4.241 4.241 4.607 -0.366 RESID 70 (K): H 7.073 7.073 7.593 -0.520 N HA C CA CB H RESID 3 (D): -0.621 0.061 ----- ----- ----- -0.748 RESID 4 (I): -6.875 -0.302 ----- ----- ----- 0.439 RESID 5 (V): 0.383 0.374 ----- ----- ----- 0.254 RESID 6 (L): 4.127 0.376 ----- ----- ----- 1.562 RESID 7 (K): 4.394 -0.111 ----- ----- ----- 0.137 RESID 8 (A): -3.526 0.334 ----- ----- ----- 0.236 RESID 9 (K): 2.704 -0.087 ----- ----- ----- 1.470 RESID 10 (N): -1.476 -0.362 ----- ----- ----- 1.041 RESID 11 (G): 3.114 ----- ----- ----- ----- -0.684 RESID 12 (D): 5.444 -0.184 ----- ----- ----- -0.434 RESID 13 (V): 0.637 -0.194 ----- ----- ----- 0.139 RESID 14 (K): 2.104 0.703 ----- ----- ----- 0.846 RESID 15 (L): 1.593 -0.116 ----- ----- ----- 1.039 RESID 16 (P): ----- 0.154 ----- ----- ----- ----- RESID 17 (H): 8.742 -2.357 ----- ----- ----- -2.078 RESID 18 (K): 0.221 -1.001 ----- ----- ----- -0.483 RESID 19 (A): -1.861 -0.521 ----- ----- ----- -0.853 RESID 20 (H): 0.398 -1.730 ----- ----- ----- -2.498 RESID 21 (Q): 1.021 -0.089 ----- ----- ----- -1.159 RESID 22 (K): -3.667 -0.237 ----- ----- ----- -1.152 RESID 23 (A): -0.815 -0.088 ----- ----- ----- -1.075 RESID 24 (V): 1.341 0.139 ----- ----- ----- 0.741 RESID 25 (P): ----- 0.435 ----- ----- ----- ----- RESID 26 (D): -1.482 0.345 ----- ----- ----- -0.275 RESID 27 (C): -1.262 0.483 ----- ----- ----- 0.047 RESID 28 (K): -4.028 -1.463 ----- ----- ----- 0.022 RESID 29 (K): -1.872 -0.029 ----- ----- ----- -0.152 RESID 30 (C): -2.933 0.257 ----- ----- ----- -1.797 RESID 31 (H): -0.515 -1.678 ----- ----- ----- -0.727 RESID 32 (E): -0.615 -0.506 ----- ----- ----- -0.864 RESID 33 (K): -4.933 0.153 ----- ----- ----- -0.171 RESID 34 (G): 2.955 ----- ----- ----- ----- -0.927 RESID 35 (P): ----- -2.649 ----- ----- ----- ----- RESID 36 (G): -1.285 ----- ----- ----- ----- -3.440 RESID 37 (K): -2.481 -0.126 ----- ----- ----- -0.375 RESID 38 (I): 5.752 -0.584 ----- ----- ----- 1.990 RESID 39 (E): 3.110 -0.275 ----- ----- ----- -0.117 RESID 40 (G): -1.983 ----- ----- ----- ----- 0.513 RESID 41 (F): -0.645 0.085 ----- ----- ----- -0.008 RESID 42 (G): 0.379 ----- ----- ----- ----- -1.982 RESID 43 (K): 2.941 -1.823 ----- ----- ----- 1.545 RESID 44 (E): -4.514 -0.872 ----- ----- ----- -0.474 RESID 45 (M): 0.715 0.039 ----- ----- ----- -0.382 RESID 46 (A): 0.936 0.110 ----- ----- ----- 0.434 RESID 47 (H): -3.210 -1.442 ----- ----- ----- -0.880 RESID 48 (G): 3.172 ----- ----- ----- ----- -1.123 RESID 49 (K): 1.816 -0.271 ----- ----- ----- 0.240 RESID 50 (G): -5.227 ----- ----- ----- ----- -0.054 RESID 51 (C): -6.560 1.261 ----- ----- ----- -1.010 RESID 52 (K): -2.457 -1.787 ----- ----- ----- -0.815 RESID 53 (G): -5.556 ----- ----- ----- ----- -0.282 RESID 54 (C): -0.745 0.106 ----- ----- ----- -1.690 RESID 55 (H): -1.733 -0.502 ----- ----- ----- -3.030 RESID 56 (E): -1.146 -0.625 ----- ----- ----- -1.067 RESID 57 (E): 1.616 -0.206 ----- ----- ----- -0.260 RESID 58 (M): -1.031 -0.048 ----- ----- ----- 0.427 RESID 59 (K): -0.026 -0.441 ----- ----- ----- -0.742 RESID 60 (K): 0.752 -0.039 ----- ----- ----- -0.471 RESID 61 (G): -4.963 ----- ----- ----- ----- -0.334 RESID 62 (P): ----- -0.774 ----- ----- ----- ----- RESID 63 (T): -2.230 -0.224 ----- ----- ----- -0.595 RESID 64 (K): 3.561 0.481 ----- ----- ----- 0.801 RESID 65 (C): -2.475 0.426 ----- ----- ----- -0.112 RESID 66 (G): -4.191 ----- ----- ----- ----- 0.183 RESID 67 (E): -2.330 -0.322 ----- ----- ----- -0.407 RESID 68 (C): -2.706 0.150 ----- ----- ----- -1.167 RESID 69 (H): -3.089 -2.135 ----- ----- ----- -1.058 RESID 70 (K): -2.343 -0.366 ----- ----- ----- -0.520 DATA CS_STAT_INFO N RMS: 3.150 ppm Count: 64 Average Difference: 0.554 +/- 3.125 ppm DATA CS_STAT_INFO HA RMS: 0.838 ppm Count: 79 Average Difference: 0.358 +/- 0.763 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.087 ppm Count: 64 Average Difference: 0.381 +/- 1.026 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.814 4.814 4.631 0.183 RESID 3 (D): N 117.096 117.096 120.050 -2.954 RESID 3 (D): HA 4.773 4.773 4.443 0.330 RESID 3 (D): H 7.358 7.358 8.276 -0.918 RESID 4 (I): N 121.741 121.741 127.938 -6.197 RESID 4 (I): HA 3.950 3.950 4.225 -0.275 RESID 4 (I): H 8.157 8.157 7.705 0.452 RESID 5 (V): N 127.721 127.721 126.546 1.175 RESID 5 (V): HA 4.333 4.333 3.929 0.404 RESID 5 (V): H 8.678 8.678 8.423 0.255 RESID 6 (L): N 133.376 133.376 130.004 3.372 RESID 6 (L): HA 4.965 4.965 4.602 0.363 RESID 6 (L): H 9.644 9.644 8.358 1.286 RESID 7 (K): N 123.987 123.987 119.252 4.735 RESID 7 (K): HA 4.295 4.295 4.615 -0.320 RESID 7 (K): H 8.600 8.600 8.297 0.303 RESID 8 (A): N 124.059 124.059 125.267 -1.208 RESID 8 (A): HA 4.885 4.885 4.492 0.393 RESID 8 (A): H 8.640 8.640 8.677 -0.037 RESID 9 (K): N 125.221 125.221 122.855 2.366 RESID 9 (K): HA 4.010 4.010 4.094 -0.084 RESID 9 (K): H 10.291 10.291 8.818 1.473 RESID 10 (N): N 114.013 114.013 115.390 -1.377 RESID 10 (N): HA 4.291 4.291 4.634 -0.343 RESID 10 (N): H 8.848 8.848 7.815 1.033 RESID 11 (G): N 110.695 110.695 107.512 3.183 RESID 11 (G): H 6.961 6.961 7.746 -0.785 RESID 12 (D): N 129.394 129.394 124.143 5.251 RESID 12 (D): HA 4.310 4.310 4.543 -0.233 RESID 12 (D): H 8.062 8.062 8.466 -0.404 RESID 13 (V): N 121.995 121.995 119.855 2.140 RESID 13 (V): HA 4.182 4.182 4.401 -0.219 RESID 13 (V): H 8.586 8.586 8.308 0.278 RESID 14 (K): N 129.052 129.052 127.229 1.823 RESID 14 (K): HA 4.757 4.757 4.040 0.717 RESID 14 (K): H 9.015 9.015 8.174 0.841 RESID 15 (L): N 128.888 128.888 127.321 1.567 RESID 15 (L): HA 4.734 4.734 4.870 -0.136 RESID 15 (L): H 9.237 9.237 8.237 1.000 RESID 16 (P): HA 4.837 4.837 4.479 0.358 RESID 17 (H): N 132.791 132.791 122.916 9.875 RESID 17 (H): HA 1.649 1.649 4.012 -2.363 RESID 17 (H): H 7.135 7.135 8.998 -1.863 RESID 18 (K): N 119.290 119.290 119.502 -0.212 RESID 18 (K): HA 2.956 2.956 4.286 -1.330 RESID 18 (K): H 7.446 7.446 8.457 -1.011 RESID 19 (A): N 120.287 120.287 119.756 0.531 RESID 19 (A): HA 3.485 3.485 4.095 -0.610 RESID 19 (A): H 7.305 7.305 8.134 -0.829 RESID 20 (H): N 116.668 116.668 117.361 -0.693 RESID 20 (H): HA 2.573 2.573 4.285 -1.712 RESID 20 (H): H 6.618 6.618 9.148 -2.530 RESID 21 (Q): N 117.664 117.664 117.551 0.113 RESID 21 (Q): HA 4.026 4.026 4.042 -0.016 RESID 21 (Q): H 7.026 7.026 8.427 -1.401 RESID 22 (K): N 115.540 115.540 119.353 -3.813 RESID 22 (K): HA 4.013 4.013 4.219 -0.206 RESID 22 (K): H 6.749 6.749 7.825 -1.076 RESID 23 (A): N 120.162 120.162 120.939 -0.777 RESID 23 (A): HA 4.246 4.246 4.209 0.037 RESID 23 (A): H 7.009 7.009 7.995 -0.986 RESID 24 (V): N 120.084 120.084 117.962 2.122 RESID 24 (V): HA 4.614 4.614 4.455 0.159 RESID 24 (V): H 8.228 8.228 7.580 0.648 RESID 25 (P): HA 4.755 4.755 4.504 0.251 RESID 26 (D): N 116.823 116.823 118.700 -1.877 RESID 26 (D): HA 5.084 5.084 4.745 0.339 RESID 26 (D): H 7.790 7.790 8.058 -0.268 RESID 27 (C): N 123.015 123.015 124.330 -1.315 RESID 27 (C): HA 4.955 4.955 4.455 0.500 RESID 27 (C): H 8.561 8.561 8.558 0.003 RESID 28 (K): N 115.314 115.314 119.478 -4.164 RESID 28 (K): HA 3.517 3.517 4.989 -1.472 RESID 28 (K): H 8.139 8.139 8.164 -0.025 RESID 29 (K): N 118.227 118.227 120.009 -1.782 RESID 29 (K): HA 4.081 4.081 4.073 0.008 RESID 29 (K): H 7.727 7.727 8.017 -0.290 RESID 30 (C): N 111.351 111.351 114.358 -3.007 RESID 30 (C): HA 4.716 4.716 4.468 0.248 RESID 30 (C): H 6.391 6.391 8.153 -1.762 RESID 31 (H): N 118.380 118.380 119.627 -1.247 RESID 31 (H): HA 3.143 3.143 4.856 -1.713 RESID 31 (H): H 7.187 7.187 7.964 -0.777 RESID 32 (E): N 125.425 125.425 126.188 -0.763 RESID 32 (E): HA 3.742 3.742 4.225 -0.483 RESID 32 (E): H 7.993 7.993 8.880 -0.887 RESID 33 (K): N 114.958 114.958 119.656 -4.698 RESID 33 (K): HA 4.238 4.238 4.080 0.158 RESID 33 (K): H 8.269 8.269 8.422 -0.153 RESID 34 (G): N 107.549 107.549 104.614 2.935 RESID 34 (G): H 6.687 6.687 7.613 -0.926 RESID 35 (P): HA 0.774 0.774 3.304 -2.530 RESID 36 (G): N 108.941 108.941 110.493 -1.552 RESID 36 (G): H 3.990 3.990 7.508 -3.518 RESID 37 (K): N 117.153 117.153 119.363 -2.210 RESID 37 (K): HA 4.080 4.080 4.284 -0.204 RESID 37 (K): H 7.939 7.939 8.209 -0.270 RESID 38 (I): N 128.347 128.347 122.045 6.302 RESID 38 (I): HA 3.731 3.731 4.319 -0.588 RESID 38 (I): H 10.189 10.189 8.256 1.933 RESID 39 (E): N 130.732 130.732 127.095 3.637 RESID 39 (E): HA 4.091 4.091 4.448 -0.357 RESID 39 (E): H 8.648 8.648 8.645 0.003 RESID 40 (G): N 113.178 113.178 113.810 -0.632 RESID 40 (G): H 9.180 9.180 8.582 0.598 RESID 41 (F): N 121.641 121.641 123.872 -2.231 RESID 41 (F): HA 4.484 4.484 4.373 0.111 RESID 41 (F): H 8.009 8.009 8.140 -0.131 RESID 42 (G): N 114.323 114.323 113.712 0.611 RESID 42 (G): H 5.985 5.985 8.271 -2.286 RESID 43 (K): N 122.849 122.849 119.813 3.036 RESID 43 (K): HA 2.366 2.366 4.069 -1.703 RESID 43 (K): H 8.990 8.990 7.568 1.422 RESID 44 (E): N 115.299 115.299 121.090 -5.791 RESID 44 (E): HA 3.154 3.154 4.032 -0.878 RESID 44 (E): H 8.112 8.112 8.628 -0.516 RESID 45 (M): N 117.944 117.944 117.016 0.928 RESID 45 (M): HA 3.998 3.998 4.036 -0.038 RESID 45 (M): H 7.584 7.584 8.027 -0.443 RESID 46 (A): N 121.955 121.955 122.139 -0.184 RESID 46 (A): HA 4.186 4.186 3.994 0.192 RESID 46 (A): H 7.902 7.902 7.417 0.485 RESID 47 (H): N 113.351 113.351 114.976 -1.625 RESID 47 (H): HA 2.787 2.787 4.378 -1.591 RESID 47 (H): H 7.104 7.104 8.154 -1.050 RESID 48 (G): N 109.160 109.160 105.502 3.658 RESID 48 (G): H 6.696 6.696 7.793 -1.097 RESID 49 (K): N 124.625 124.625 124.144 0.481 RESID 49 (K): HA 3.761 3.761 4.065 -0.304 RESID 49 (K): H 8.734 8.734 8.598 0.136 RESID 50 (G): N 105.576 105.576 110.231 -4.655 RESID 50 (G): H 8.456 8.456 8.565 -0.109 RESID 51 (C): N 111.492 111.492 118.011 -6.519 RESID 51 (C): HA 5.596 5.596 4.335 1.261 RESID 51 (C): H 6.733 6.733 7.669 -0.936 RESID 52 (K): N 120.106 120.106 122.656 -2.550 RESID 52 (K): HA 2.538 2.538 4.329 -1.791 RESID 52 (K): H 7.982 7.982 8.666 -0.684 RESID 53 (G): N 102.100 102.100 107.772 -5.672 RESID 53 (G): H 8.436 8.436 8.889 -0.453 RESID 54 (C): N 121.145 121.145 122.149 -1.004 RESID 54 (C): HA 4.416 4.416 4.279 0.137 RESID 54 (C): H 6.596 6.596 8.328 -1.732 RESID 55 (H): N 117.698 117.698 119.057 -1.359 RESID 55 (H): HA 3.725 3.725 4.201 -0.476 RESID 55 (H): H 5.393 5.393 8.559 -3.166 RESID 56 (E): N 117.010 117.010 118.385 -1.375 RESID 56 (E): HA 3.653 3.653 4.306 -0.653 RESID 56 (E): H 8.000 8.000 8.931 -0.931 RESID 57 (E): N 120.653 120.653 118.802 1.851 RESID 57 (E): HA 4.032 4.032 4.239 -0.207 RESID 57 (E): H 7.584 7.584 8.041 -0.457 RESID 58 (M): N 115.249 115.249 116.117 -0.868 RESID 58 (M): HA 4.404 4.404 4.539 -0.135 RESID 58 (M): H 8.807 8.807 8.119 0.688 RESID 59 (K): N 114.434 114.434 115.561 -1.127 RESID 59 (K): HA 3.736 3.736 4.179 -0.443 RESID 59 (K): H 7.700 7.700 8.544 -0.844 RESID 60 (K): N 118.674 118.674 117.431 1.243 RESID 60 (K): HA 4.315 4.315 4.350 -0.035 RESID 60 (K): H 7.631 7.631 7.904 -0.273 RESID 61 (G): N 104.053 104.053 109.066 -5.013 RESID 61 (G): H 7.600 7.600 7.951 -0.351 RESID 62 (P): HA 3.968 3.968 4.687 -0.719 RESID 63 (T): N 108.819 108.819 111.984 -3.165 RESID 63 (T): HA 4.411 4.411 4.653 -0.242 RESID 63 (T): H 8.296 8.296 9.194 -0.898 RESID 64 (K): N 124.202 124.202 120.884 3.318 RESID 64 (K): HA 5.172 5.172 4.722 0.450 RESID 64 (K): H 8.449 8.449 7.610 0.839 RESID 65 (C): N 117.905 117.905 120.598 -2.693 RESID 65 (C): HA 4.840 4.840 4.395 0.445 RESID 65 (C): H 8.751 8.751 8.797 -0.046 RESID 66 (G): N 101.931 101.931 106.092 -4.161 RESID 66 (G): H 8.859 8.859 8.699 0.160 RESID 67 (E): N 116.570 116.570 118.934 -2.364 RESID 67 (E): HA 4.173 4.173 4.477 -0.304 RESID 67 (E): H 7.711 7.711 8.156 -0.445 RESID 68 (C): N 114.622 114.622 117.340 -2.718 RESID 68 (C): HA 4.682 4.682 4.530 0.152 RESID 68 (C): H 6.445 6.445 7.590 -1.145 RESID 69 (H): N 117.976 117.976 121.322 -3.346 RESID 69 (H): HA 2.758 2.758 4.956 -2.198 RESID 69 (H): H 6.882 6.882 7.986 -1.104 RESID 70 (K): N 123.658 123.658 126.008 -2.350 RESID 70 (K): HA 4.241 4.241 4.646 -0.405 RESID 70 (K): H 7.073 7.073 7.603 -0.530 N HA C CA CB H RESID 3 (D): -2.954 0.330 ----- ----- ----- -0.918 RESID 4 (I): -6.197 -0.275 ----- ----- ----- 0.452 RESID 5 (V): 1.175 0.404 ----- ----- ----- 0.255 RESID 6 (L): 3.372 0.363 ----- ----- ----- 1.286 RESID 7 (K): 4.735 -0.320 ----- ----- ----- 0.303 RESID 8 (A): -1.208 0.393 ----- ----- ----- -0.037 RESID 9 (K): 2.366 -0.084 ----- ----- ----- 1.473 RESID 10 (N): -1.377 -0.343 ----- ----- ----- 1.033 RESID 11 (G): 3.183 ----- ----- ----- ----- -0.785 RESID 12 (D): 5.251 -0.233 ----- ----- ----- -0.404 RESID 13 (V): 2.140 -0.219 ----- ----- ----- 0.278 RESID 14 (K): 1.823 0.717 ----- ----- ----- 0.841 RESID 15 (L): 1.567 -0.136 ----- ----- ----- 1.000 RESID 16 (P): ----- 0.358 ----- ----- ----- ----- RESID 17 (H): 9.875 -2.363 ----- ----- ----- -1.863 RESID 18 (K): -0.212 -1.330 ----- ----- ----- -1.011 RESID 19 (A): 0.531 -0.610 ----- ----- ----- -0.829 RESID 20 (H): -0.693 -1.712 ----- ----- ----- -2.530 RESID 21 (Q): 0.113 -0.016 ----- ----- ----- -1.401 RESID 22 (K): -3.813 -0.206 ----- ----- ----- -1.076 RESID 23 (A): -0.777 0.037 ----- ----- ----- -0.986 RESID 24 (V): 2.122 0.159 ----- ----- ----- 0.648 RESID 25 (P): ----- 0.251 ----- ----- ----- ----- RESID 26 (D): -1.877 0.339 ----- ----- ----- -0.268 RESID 27 (C): -1.315 0.500 ----- ----- ----- 0.003 RESID 28 (K): -4.164 -1.472 ----- ----- ----- -0.025 RESID 29 (K): -1.782 0.008 ----- ----- ----- -0.290 RESID 30 (C): -3.007 0.248 ----- ----- ----- -1.762 RESID 31 (H): -1.247 -1.713 ----- ----- ----- -0.777 RESID 32 (E): -0.763 -0.483 ----- ----- ----- -0.887 RESID 33 (K): -4.698 0.158 ----- ----- ----- -0.153 RESID 34 (G): 2.935 ----- ----- ----- ----- -0.926 RESID 35 (P): ----- -2.530 ----- ----- ----- ----- RESID 36 (G): -1.552 ----- ----- ----- ----- -3.518 RESID 37 (K): -2.210 -0.204 ----- ----- ----- -0.270 RESID 38 (I): 6.302 -0.588 ----- ----- ----- 1.933 RESID 39 (E): 3.637 -0.357 ----- ----- ----- 0.003 RESID 40 (G): -0.632 ----- ----- ----- ----- 0.598 RESID 41 (F): -2.231 0.111 ----- ----- ----- -0.131 RESID 42 (G): 0.611 ----- ----- ----- ----- -2.286 RESID 43 (K): 3.036 -1.703 ----- ----- ----- 1.422 RESID 44 (E): -5.791 -0.878 ----- ----- ----- -0.516 RESID 45 (M): 0.928 -0.038 ----- ----- ----- -0.443 RESID 46 (A): -0.184 0.192 ----- ----- ----- 0.485 RESID 47 (H): -1.625 -1.591 ----- ----- ----- -1.050 RESID 48 (G): 3.658 ----- ----- ----- ----- -1.097 RESID 49 (K): 0.481 -0.304 ----- ----- ----- 0.136 RESID 50 (G): -4.655 ----- ----- ----- ----- -0.109 RESID 51 (C): -6.519 1.261 ----- ----- ----- -0.936 RESID 52 (K): -2.550 -1.791 ----- ----- ----- -0.684 RESID 53 (G): -5.672 ----- ----- ----- ----- -0.453 RESID 54 (C): -1.004 0.137 ----- ----- ----- -1.732 RESID 55 (H): -1.359 -0.476 ----- ----- ----- -3.166 RESID 56 (E): -1.375 -0.653 ----- ----- ----- -0.931 RESID 57 (E): 1.851 -0.207 ----- ----- ----- -0.457 RESID 58 (M): -0.868 -0.135 ----- ----- ----- 0.688 RESID 59 (K): -1.127 -0.443 ----- ----- ----- -0.844 RESID 60 (K): 1.243 -0.035 ----- ----- ----- -0.273 RESID 61 (G): -5.013 ----- ----- ----- ----- -0.351 RESID 62 (P): ----- -0.719 ----- ----- ----- ----- RESID 63 (T): -3.165 -0.242 ----- ----- ----- -0.898 RESID 64 (K): 3.318 0.450 ----- ----- ----- 0.839 RESID 65 (C): -2.693 0.445 ----- ----- ----- -0.046 RESID 66 (G): -4.161 ----- ----- ----- ----- 0.160 RESID 67 (E): -2.364 -0.304 ----- ----- ----- -0.445 RESID 68 (C): -2.718 0.152 ----- ----- ----- -1.145 RESID 69 (H): -3.346 -2.198 ----- ----- ----- -1.104 RESID 70 (K): -2.350 -0.405 ----- ----- ----- -0.530 DATA CS_STAT_INFO N RMS: 3.225 ppm Count: 64 Average Difference: 0.547 +/- 3.204 ppm DATA CS_STAT_INFO HA RMS: 0.852 ppm Count: 79 Average Difference: 0.367 +/- 0.774 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.109 ppm Count: 64 Average Difference: 0.414 +/- 1.037 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.814 4.814 4.453 0.361 RESID 3 (D): N 117.096 117.096 118.985 -1.889 RESID 3 (D): HA 4.773 4.773 4.591 0.182 RESID 3 (D): H 7.358 7.358 8.220 -0.862 RESID 4 (I): N 121.741 121.741 128.820 -7.079 RESID 4 (I): HA 3.950 3.950 4.254 -0.304 RESID 4 (I): H 8.157 8.157 8.024 0.133 RESID 5 (V): N 127.721 127.721 128.256 -0.535 RESID 5 (V): HA 4.333 4.333 4.084 0.249 RESID 5 (V): H 8.678 8.678 8.532 0.146 RESID 6 (L): N 133.376 133.376 127.417 5.959 RESID 6 (L): HA 4.965 4.965 4.607 0.358 RESID 6 (L): H 9.644 9.644 8.270 1.374 RESID 7 (K): N 123.987 123.987 120.149 3.838 RESID 7 (K): HA 4.295 4.295 4.493 -0.198 RESID 7 (K): H 8.600 8.600 8.513 0.087 RESID 8 (A): N 124.059 124.059 124.138 -0.079 RESID 8 (A): HA 4.885 4.885 4.505 0.380 RESID 8 (A): H 8.640 8.640 8.374 0.266 RESID 9 (K): N 125.221 125.221 121.924 3.297 RESID 9 (K): HA 4.010 4.010 4.201 -0.191 RESID 9 (K): H 10.291 10.291 8.650 1.641 RESID 10 (N): N 114.013 114.013 116.929 -2.916 RESID 10 (N): HA 4.291 4.291 4.683 -0.392 RESID 10 (N): H 8.848 8.848 7.962 0.886 RESID 11 (G): N 110.695 110.695 108.678 2.017 RESID 11 (G): H 6.961 6.961 7.611 -0.650 RESID 12 (D): N 129.394 129.394 123.681 5.713 RESID 12 (D): HA 4.310 4.310 4.529 -0.220 RESID 12 (D): H 8.062 8.062 8.495 -0.433 RESID 13 (V): N 121.995 121.995 119.766 2.229 RESID 13 (V): HA 4.182 4.182 4.398 -0.216 RESID 13 (V): H 8.586 8.586 8.364 0.222 RESID 14 (K): N 129.052 129.052 127.620 1.432 RESID 14 (K): HA 4.757 4.757 4.134 0.623 RESID 14 (K): H 9.015 9.015 8.320 0.695 RESID 15 (L): N 128.888 128.888 127.714 1.174 RESID 15 (L): HA 4.734 4.734 4.870 -0.136 RESID 15 (L): H 9.237 9.237 8.016 1.221 RESID 16 (P): HA 4.837 4.837 4.628 0.209 RESID 17 (H): N 132.791 132.791 123.627 9.164 RESID 17 (H): HA 1.649 1.649 4.004 -2.355 RESID 17 (H): H 7.135 7.135 8.698 -1.563 RESID 18 (K): N 119.290 119.290 120.082 -0.792 RESID 18 (K): HA 2.956 2.956 4.203 -1.247 RESID 18 (K): H 7.446 7.446 8.513 -1.067 RESID 19 (A): N 120.287 120.287 121.232 -0.945 RESID 19 (A): HA 3.485 3.485 4.067 -0.582 RESID 19 (A): H 7.305 7.305 8.338 -1.033 RESID 20 (H): N 116.668 116.668 116.076 0.592 RESID 20 (H): HA 2.573 2.573 4.317 -1.744 RESID 20 (H): H 6.618 6.618 8.927 -2.309 RESID 21 (Q): N 117.664 117.664 116.790 0.874 RESID 21 (Q): HA 4.026 4.026 4.122 -0.096 RESID 21 (Q): H 7.026 7.026 8.238 -1.212 RESID 22 (K): N 115.540 115.540 119.291 -3.751 RESID 22 (K): HA 4.013 4.013 4.245 -0.232 RESID 22 (K): H 6.749 6.749 7.821 -1.072 RESID 23 (A): N 120.162 120.162 121.725 -1.563 RESID 23 (A): HA 4.246 4.246 4.215 0.031 RESID 23 (A): H 7.009 7.009 8.275 -1.266 RESID 24 (V): N 120.084 120.084 118.562 1.522 RESID 24 (V): HA 4.614 4.614 4.472 0.142 RESID 24 (V): H 8.228 8.228 7.484 0.744 RESID 25 (P): HA 4.755 4.755 4.330 0.425 RESID 26 (D): N 116.823 116.823 118.339 -1.516 RESID 26 (D): HA 5.084 5.084 4.808 0.276 RESID 26 (D): H 7.790 7.790 7.924 -0.134 RESID 27 (C): N 123.015 123.015 124.391 -1.376 RESID 27 (C): HA 4.955 4.955 4.472 0.483 RESID 27 (C): H 8.561 8.561 8.715 -0.154 RESID 28 (K): N 115.314 115.314 119.702 -4.388 RESID 28 (K): HA 3.517 3.517 4.994 -1.477 RESID 28 (K): H 8.139 8.139 8.160 -0.021 RESID 29 (K): N 118.227 118.227 120.350 -2.123 RESID 29 (K): HA 4.081 4.081 4.069 0.012 RESID 29 (K): H 7.727 7.727 7.907 -0.180 RESID 30 (C): N 111.351 111.351 114.210 -2.859 RESID 30 (C): HA 4.716 4.716 4.455 0.261 RESID 30 (C): H 6.391 6.391 8.196 -1.805 RESID 31 (H): N 118.380 118.380 119.416 -1.036 RESID 31 (H): HA 3.143 3.143 4.820 -1.677 RESID 31 (H): H 7.187 7.187 7.891 -0.704 RESID 32 (E): N 125.425 125.425 127.592 -2.167 RESID 32 (E): HA 3.742 3.742 4.101 -0.359 RESID 32 (E): H 7.993 7.993 8.783 -0.790 RESID 33 (K): N 114.958 114.958 119.301 -4.343 RESID 33 (K): HA 4.238 4.238 4.063 0.175 RESID 33 (K): H 8.269 8.269 8.521 -0.252 RESID 34 (G): N 107.549 107.549 103.748 3.801 RESID 34 (G): H 6.687 6.687 7.501 -0.814 RESID 35 (P): HA 0.774 0.774 3.349 -2.575 RESID 36 (G): N 108.941 108.941 110.786 -1.845 RESID 36 (G): H 3.990 3.990 7.304 -3.314 RESID 37 (K): N 117.153 117.153 119.615 -2.462 RESID 37 (K): HA 4.080 4.080 4.244 -0.164 RESID 37 (K): H 7.939 7.939 8.328 -0.389 RESID 38 (I): N 128.347 128.347 122.715 5.632 RESID 38 (I): HA 3.731 3.731 4.304 -0.573 RESID 38 (I): H 10.189 10.189 8.186 2.003 RESID 39 (E): N 130.732 130.732 126.718 4.014 RESID 39 (E): HA 4.091 4.091 4.376 -0.285 RESID 39 (E): H 8.648 8.648 8.681 -0.033 RESID 40 (G): N 113.178 113.178 114.145 -0.967 RESID 40 (G): H 9.180 9.180 8.795 0.385 RESID 41 (F): N 121.641 121.641 122.476 -0.835 RESID 41 (F): HA 4.484 4.484 4.349 0.135 RESID 41 (F): H 8.009 8.009 7.971 0.038 RESID 42 (G): N 114.323 114.323 113.697 0.626 RESID 42 (G): H 5.985 5.985 7.835 -1.850 RESID 43 (K): N 122.849 122.849 120.175 2.674 RESID 43 (K): HA 2.366 2.366 3.961 -1.595 RESID 43 (K): H 8.990 8.990 7.720 1.270 RESID 44 (E): N 115.299 115.299 121.117 -5.818 RESID 44 (E): HA 3.154 3.154 4.010 -0.856 RESID 44 (E): H 8.112 8.112 8.495 -0.383 RESID 45 (M): N 117.944 117.944 117.130 0.814 RESID 45 (M): HA 3.998 3.998 4.046 -0.048 RESID 45 (M): H 7.584 7.584 8.020 -0.436 RESID 46 (A): N 121.955 121.955 122.000 -0.045 RESID 46 (A): HA 4.186 4.186 4.080 0.106 RESID 46 (A): H 7.902 7.902 7.453 0.449 RESID 47 (H): N 113.351 113.351 114.785 -1.434 RESID 47 (H): HA 2.787 2.787 4.333 -1.546 RESID 47 (H): H 7.104 7.104 8.033 -0.929 RESID 48 (G): N 109.160 109.160 106.542 2.618 RESID 48 (G): H 6.696 6.696 7.723 -1.027 RESID 49 (K): N 124.625 124.625 123.153 1.472 RESID 49 (K): HA 3.761 3.761 4.058 -0.297 RESID 49 (K): H 8.734 8.734 8.509 0.225 RESID 50 (G): N 105.576 105.576 110.554 -4.978 RESID 50 (G): H 8.456 8.456 8.498 -0.042 RESID 51 (C): N 111.492 111.492 117.930 -6.438 RESID 51 (C): HA 5.596 5.596 4.410 1.186 RESID 51 (C): H 6.733 6.733 7.795 -1.062 RESID 52 (K): N 120.106 120.106 122.260 -2.154 RESID 52 (K): HA 2.538 2.538 4.276 -1.738 RESID 52 (K): H 7.982 7.982 8.532 -0.550 RESID 53 (G): N 102.100 102.100 107.492 -5.392 RESID 53 (G): H 8.436 8.436 8.649 -0.213 RESID 54 (C): N 121.145 121.145 121.512 -0.367 RESID 54 (C): HA 4.416 4.416 4.290 0.126 RESID 54 (C): H 6.596 6.596 8.344 -1.748 RESID 55 (H): N 117.698 117.698 119.492 -1.794 RESID 55 (H): HA 3.725 3.725 4.146 -0.421 RESID 55 (H): H 5.393 5.393 8.175 -2.782 RESID 56 (E): N 117.010 117.010 117.965 -0.955 RESID 56 (E): HA 3.653 3.653 4.176 -0.523 RESID 56 (E): H 8.000 8.000 9.191 -1.191 RESID 57 (E): N 120.653 120.653 119.094 1.559 RESID 57 (E): HA 4.032 4.032 4.225 -0.193 RESID 57 (E): H 7.584 7.584 7.892 -0.308 RESID 58 (M): N 115.249 115.249 116.949 -1.700 RESID 58 (M): HA 4.404 4.404 4.453 -0.049 RESID 58 (M): H 8.807 8.807 8.530 0.277 RESID 59 (K): N 114.434 114.434 116.504 -2.070 RESID 59 (K): HA 3.736 3.736 4.121 -0.385 RESID 59 (K): H 7.700 7.700 8.377 -0.677 RESID 60 (K): N 118.674 118.674 117.552 1.122 RESID 60 (K): HA 4.315 4.315 4.365 -0.050 RESID 60 (K): H 7.631 7.631 8.090 -0.459 RESID 61 (G): N 104.053 104.053 108.652 -4.599 RESID 61 (G): H 7.600 7.600 8.030 -0.430 RESID 62 (P): HA 3.968 3.968 4.820 -0.852 RESID 63 (T): N 108.819 108.819 110.158 -1.339 RESID 63 (T): HA 4.411 4.411 4.671 -0.260 RESID 63 (T): H 8.296 8.296 9.132 -0.836 RESID 64 (K): N 124.202 124.202 120.588 3.614 RESID 64 (K): HA 5.172 5.172 4.607 0.565 RESID 64 (K): H 8.449 8.449 7.500 0.949 RESID 65 (C): N 117.905 117.905 120.140 -2.235 RESID 65 (C): HA 4.840 4.840 4.414 0.426 RESID 65 (C): H 8.751 8.751 8.912 -0.161 RESID 66 (G): N 101.931 101.931 106.146 -4.215 RESID 66 (G): H 8.859 8.859 8.717 0.142 RESID 67 (E): N 116.570 116.570 118.954 -2.384 RESID 67 (E): HA 4.173 4.173 4.513 -0.340 RESID 67 (E): H 7.711 7.711 8.219 -0.508 RESID 68 (C): N 114.622 114.622 117.325 -2.703 RESID 68 (C): HA 4.682 4.682 4.540 0.142 RESID 68 (C): H 6.445 6.445 7.588 -1.143 RESID 69 (H): N 117.976 117.976 120.988 -3.012 RESID 69 (H): HA 2.758 2.758 4.945 -2.187 RESID 69 (H): H 6.882 6.882 7.905 -1.023 RESID 70 (K): N 123.658 123.658 125.737 -2.079 RESID 70 (K): HA 4.241 4.241 4.708 -0.467 RESID 70 (K): H 7.073 7.073 7.688 -0.615 N HA C CA CB H RESID 3 (D): -1.889 0.182 ----- ----- ----- -0.862 RESID 4 (I): -7.079 -0.304 ----- ----- ----- 0.133 RESID 5 (V): -0.535 0.249 ----- ----- ----- 0.146 RESID 6 (L): 5.959 0.358 ----- ----- ----- 1.374 RESID 7 (K): 3.838 -0.198 ----- ----- ----- 0.087 RESID 8 (A): -0.079 0.380 ----- ----- ----- 0.266 RESID 9 (K): 3.297 -0.191 ----- ----- ----- 1.641 RESID 10 (N): -2.916 -0.392 ----- ----- ----- 0.886 RESID 11 (G): 2.017 ----- ----- ----- ----- -0.650 RESID 12 (D): 5.713 -0.220 ----- ----- ----- -0.433 RESID 13 (V): 2.229 -0.216 ----- ----- ----- 0.222 RESID 14 (K): 1.432 0.623 ----- ----- ----- 0.695 RESID 15 (L): 1.174 -0.136 ----- ----- ----- 1.221 RESID 16 (P): ----- 0.209 ----- ----- ----- ----- RESID 17 (H): 9.164 -2.355 ----- ----- ----- -1.563 RESID 18 (K): -0.792 -1.247 ----- ----- ----- -1.067 RESID 19 (A): -0.945 -0.582 ----- ----- ----- -1.033 RESID 20 (H): 0.592 -1.744 ----- ----- ----- -2.309 RESID 21 (Q): 0.874 -0.096 ----- ----- ----- -1.212 RESID 22 (K): -3.751 -0.232 ----- ----- ----- -1.072 RESID 23 (A): -1.563 0.031 ----- ----- ----- -1.266 RESID 24 (V): 1.522 0.142 ----- ----- ----- 0.744 RESID 25 (P): ----- 0.425 ----- ----- ----- ----- RESID 26 (D): -1.516 0.276 ----- ----- ----- -0.134 RESID 27 (C): -1.376 0.483 ----- ----- ----- -0.154 RESID 28 (K): -4.388 -1.477 ----- ----- ----- -0.021 RESID 29 (K): -2.123 0.012 ----- ----- ----- -0.180 RESID 30 (C): -2.859 0.261 ----- ----- ----- -1.805 RESID 31 (H): -1.036 -1.677 ----- ----- ----- -0.704 RESID 32 (E): -2.167 -0.359 ----- ----- ----- -0.790 RESID 33 (K): -4.343 0.175 ----- ----- ----- -0.252 RESID 34 (G): 3.801 ----- ----- ----- ----- -0.814 RESID 35 (P): ----- -2.575 ----- ----- ----- ----- RESID 36 (G): -1.845 ----- ----- ----- ----- -3.314 RESID 37 (K): -2.462 -0.164 ----- ----- ----- -0.389 RESID 38 (I): 5.632 -0.573 ----- ----- ----- 2.003 RESID 39 (E): 4.014 -0.285 ----- ----- ----- -0.033 RESID 40 (G): -0.967 ----- ----- ----- ----- 0.385 RESID 41 (F): -0.835 0.135 ----- ----- ----- 0.038 RESID 42 (G): 0.626 ----- ----- ----- ----- -1.850 RESID 43 (K): 2.674 -1.595 ----- ----- ----- 1.270 RESID 44 (E): -5.818 -0.856 ----- ----- ----- -0.383 RESID 45 (M): 0.814 -0.048 ----- ----- ----- -0.436 RESID 46 (A): -0.045 0.106 ----- ----- ----- 0.449 RESID 47 (H): -1.434 -1.546 ----- ----- ----- -0.929 RESID 48 (G): 2.618 ----- ----- ----- ----- -1.027 RESID 49 (K): 1.472 -0.297 ----- ----- ----- 0.225 RESID 50 (G): -4.978 ----- ----- ----- ----- -0.042 RESID 51 (C): -6.438 1.186 ----- ----- ----- -1.062 RESID 52 (K): -2.154 -1.738 ----- ----- ----- -0.550 RESID 53 (G): -5.392 ----- ----- ----- ----- -0.213 RESID 54 (C): -0.367 0.126 ----- ----- ----- -1.748 RESID 55 (H): -1.794 -0.421 ----- ----- ----- -2.782 RESID 56 (E): -0.955 -0.523 ----- ----- ----- -1.191 RESID 57 (E): 1.559 -0.193 ----- ----- ----- -0.308 RESID 58 (M): -1.700 -0.049 ----- ----- ----- 0.277 RESID 59 (K): -2.070 -0.385 ----- ----- ----- -0.677 RESID 60 (K): 1.122 -0.050 ----- ----- ----- -0.459 RESID 61 (G): -4.599 ----- ----- ----- ----- -0.430 RESID 62 (P): ----- -0.852 ----- ----- ----- ----- RESID 63 (T): -1.339 -0.260 ----- ----- ----- -0.836 RESID 64 (K): 3.614 0.565 ----- ----- ----- 0.949 RESID 65 (C): -2.235 0.426 ----- ----- ----- -0.161 RESID 66 (G): -4.215 ----- ----- ----- ----- 0.142 RESID 67 (E): -2.384 -0.340 ----- ----- ----- -0.508 RESID 68 (C): -2.703 0.142 ----- ----- ----- -1.143 RESID 69 (H): -3.012 -2.187 ----- ----- ----- -1.023 RESID 70 (K): -2.079 -0.467 ----- ----- ----- -0.615 DATA CS_STAT_INFO N RMS: 3.215 ppm Count: 64 Average Difference: 0.553 +/- 3.192 ppm DATA CS_STAT_INFO HA RMS: 0.840 ppm Count: 79 Average Difference: 0.357 +/- 0.765 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.053 ppm Count: 64 Average Difference: 0.395 +/- 0.984 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.814 4.814 4.511 0.303 RESID 3 (D): N 117.096 117.096 119.122 -2.026 RESID 3 (D): HA 4.773 4.773 4.395 0.378 RESID 3 (D): H 7.358 7.358 8.241 -0.883 RESID 4 (I): N 121.741 121.741 128.582 -6.841 RESID 4 (I): HA 3.950 3.950 4.212 -0.262 RESID 4 (I): H 8.157 8.157 7.693 0.464 RESID 5 (V): N 127.721 127.721 127.390 0.331 RESID 5 (V): HA 4.333 4.333 3.930 0.403 RESID 5 (V): H 8.678 8.678 8.452 0.226 RESID 6 (L): N 133.376 133.376 129.670 3.706 RESID 6 (L): HA 4.965 4.965 4.554 0.411 RESID 6 (L): H 9.644 9.644 8.335 1.309 RESID 7 (K): N 123.987 123.987 119.469 4.518 RESID 7 (K): HA 4.295 4.295 4.629 -0.334 RESID 7 (K): H 8.600 8.600 8.283 0.317 RESID 8 (A): N 124.059 124.059 125.759 -1.700 RESID 8 (A): HA 4.885 4.885 4.521 0.364 RESID 8 (A): H 8.640 8.640 8.726 -0.086 RESID 9 (K): N 125.221 125.221 122.734 2.487 RESID 9 (K): HA 4.010 4.010 4.201 -0.191 RESID 9 (K): H 10.291 10.291 8.728 1.563 RESID 10 (N): N 114.013 114.013 115.740 -1.727 RESID 10 (N): HA 4.291 4.291 4.657 -0.366 RESID 10 (N): H 8.848 8.848 7.929 0.919 RESID 11 (G): N 110.695 110.695 107.794 2.901 RESID 11 (G): H 6.961 6.961 7.734 -0.773 RESID 12 (D): N 129.394 129.394 122.757 6.637 RESID 12 (D): HA 4.310 4.310 4.500 -0.191 RESID 12 (D): H 8.062 8.062 8.443 -0.381 RESID 13 (V): N 121.995 121.995 119.793 2.202 RESID 13 (V): HA 4.182 4.182 4.397 -0.215 RESID 13 (V): H 8.586 8.586 8.334 0.252 RESID 14 (K): N 129.052 129.052 127.600 1.452 RESID 14 (K): HA 4.757 4.757 4.084 0.673 RESID 14 (K): H 9.015 9.015 8.238 0.777 RESID 15 (L): N 128.888 128.888 127.536 1.352 RESID 15 (L): HA 4.734 4.734 4.881 -0.147 RESID 15 (L): H 9.237 9.237 8.268 0.969 RESID 16 (P): HA 4.837 4.837 4.474 0.363 RESID 17 (H): N 132.791 132.791 122.641 10.150 RESID 17 (H): HA 1.649 1.649 4.033 -2.384 RESID 17 (H): H 7.135 7.135 9.005 -1.870 RESID 18 (K): N 119.290 119.290 119.381 -0.091 RESID 18 (K): HA 2.956 2.956 4.258 -1.302 RESID 18 (K): H 7.446 7.446 8.375 -0.929 RESID 19 (A): N 120.287 120.287 119.957 0.330 RESID 19 (A): HA 3.485 3.485 4.116 -0.631 RESID 19 (A): H 7.305 7.305 8.171 -0.866 RESID 20 (H): N 116.668 116.668 117.253 -0.585 RESID 20 (H): HA 2.573 2.573 4.324 -1.751 RESID 20 (H): H 6.618 6.618 9.135 -2.517 RESID 21 (Q): N 117.664 117.664 117.364 0.300 RESID 21 (Q): HA 4.026 4.026 4.019 0.007 RESID 21 (Q): H 7.026 7.026 8.197 -1.171 RESID 22 (K): N 115.540 115.540 117.757 -2.217 RESID 22 (K): HA 4.013 4.013 4.325 -0.312 RESID 22 (K): H 6.749 6.749 7.562 -0.813 RESID 23 (A): N 120.162 120.162 121.817 -1.655 RESID 23 (A): HA 4.246 4.246 4.204 0.042 RESID 23 (A): H 7.009 7.009 8.471 -1.462 RESID 24 (V): N 120.084 120.084 118.952 1.132 RESID 24 (V): HA 4.614 4.614 4.547 0.067 RESID 24 (V): H 8.228 8.228 7.483 0.745 RESID 25 (P): HA 4.755 4.755 4.549 0.206 RESID 26 (D): N 116.823 116.823 119.157 -2.334 RESID 26 (D): HA 5.084 5.084 4.631 0.453 RESID 26 (D): H 7.790 7.790 8.471 -0.681 RESID 27 (C): N 123.015 123.015 123.689 -0.674 RESID 27 (C): HA 4.955 4.955 4.505 0.450 RESID 27 (C): H 8.561 8.561 8.684 -0.123 RESID 28 (K): N 115.314 115.314 119.881 -4.567 RESID 28 (K): HA 3.517 3.517 4.938 -1.421 RESID 28 (K): H 8.139 8.139 8.231 -0.092 RESID 29 (K): N 118.227 118.227 121.128 -2.901 RESID 29 (K): HA 4.081 4.081 4.109 -0.028 RESID 29 (K): H 7.727 7.727 7.864 -0.137 RESID 30 (C): N 111.351 111.351 114.205 -2.854 RESID 30 (C): HA 4.716 4.716 4.521 0.195 RESID 30 (C): H 6.391 6.391 8.114 -1.723 RESID 31 (H): N 118.380 118.380 119.547 -1.167 RESID 31 (H): HA 3.143 3.143 4.844 -1.701 RESID 31 (H): H 7.187 7.187 7.962 -0.775 RESID 32 (E): N 125.425 125.425 126.472 -1.047 RESID 32 (E): HA 3.742 3.742 4.119 -0.377 RESID 32 (E): H 7.993 7.993 8.749 -0.756 RESID 33 (K): N 114.958 114.958 119.161 -4.203 RESID 33 (K): HA 4.238 4.238 4.097 0.141 RESID 33 (K): H 8.269 8.269 8.467 -0.198 RESID 34 (G): N 107.549 107.549 104.459 3.090 RESID 34 (G): H 6.687 6.687 7.463 -0.776 RESID 35 (P): HA 0.774 0.774 3.113 -2.339 RESID 36 (G): N 108.941 108.941 110.817 -1.876 RESID 36 (G): H 3.990 3.990 7.272 -3.282 RESID 37 (K): N 117.153 117.153 119.515 -2.362 RESID 37 (K): HA 4.080 4.080 4.148 -0.068 RESID 37 (K): H 7.939 7.939 8.261 -0.322 RESID 38 (I): N 128.347 128.347 121.566 6.781 RESID 38 (I): HA 3.731 3.731 4.260 -0.529 RESID 38 (I): H 10.189 10.189 8.169 2.020 RESID 39 (E): N 130.732 130.732 126.561 4.171 RESID 39 (E): HA 4.091 4.091 4.445 -0.354 RESID 39 (E): H 8.648 8.648 8.668 -0.020 RESID 40 (G): N 113.178 113.178 112.818 0.360 RESID 40 (G): H 9.180 9.180 8.946 0.234 RESID 41 (F): N 121.641 121.641 122.612 -0.971 RESID 41 (F): HA 4.484 4.484 4.366 0.118 RESID 41 (F): H 8.009 8.009 8.176 -0.167 RESID 42 (G): N 114.323 114.323 114.265 0.058 RESID 42 (G): H 5.985 5.985 8.086 -2.101 RESID 43 (K): N 122.849 122.849 119.378 3.471 RESID 43 (K): HA 2.366 2.366 4.238 -1.872 RESID 43 (K): H 8.990 8.990 7.651 1.339 RESID 44 (E): N 115.299 115.299 120.609 -5.310 RESID 44 (E): HA 3.154 3.154 4.044 -0.890 RESID 44 (E): H 8.112 8.112 8.664 -0.552 RESID 45 (M): N 117.944 117.944 117.279 0.665 RESID 45 (M): HA 3.998 3.998 3.993 0.005 RESID 45 (M): H 7.584 7.584 7.669 -0.085 RESID 46 (A): N 121.955 121.955 121.996 -0.041 RESID 46 (A): HA 4.186 4.186 3.966 0.220 RESID 46 (A): H 7.902 7.902 7.460 0.442 RESID 47 (H): N 113.351 113.351 114.669 -1.318 RESID 47 (H): HA 2.787 2.787 4.327 -1.540 RESID 47 (H): H 7.104 7.104 7.907 -0.803 RESID 48 (G): N 109.160 109.160 105.228 3.932 RESID 48 (G): H 6.696 6.696 7.614 -0.918 RESID 49 (K): N 124.625 124.625 120.960 3.665 RESID 49 (K): HA 3.761 3.761 4.051 -0.290 RESID 49 (K): H 8.734 8.734 8.382 0.352 RESID 50 (G): N 105.576 105.576 108.777 -3.201 RESID 50 (G): H 8.456 8.456 8.638 -0.182 RESID 51 (C): N 111.492 111.492 117.359 -5.867 RESID 51 (C): HA 5.596 5.596 4.414 1.182 RESID 51 (C): H 6.733 6.733 7.498 -0.765 RESID 52 (K): N 120.106 120.106 122.465 -2.359 RESID 52 (K): HA 2.538 2.538 4.335 -1.797 RESID 52 (K): H 7.982 7.982 8.527 -0.545 RESID 53 (G): N 102.100 102.100 107.616 -5.516 RESID 53 (G): H 8.436 8.436 8.832 -0.396 RESID 54 (C): N 121.145 121.145 122.027 -0.882 RESID 54 (C): HA 4.416 4.416 4.488 -0.072 RESID 54 (C): H 6.596 6.596 8.330 -1.734 RESID 55 (H): N 117.698 117.698 119.494 -1.796 RESID 55 (H): HA 3.725 3.725 4.135 -0.410 RESID 55 (H): H 5.393 5.393 8.072 -2.679 RESID 56 (E): N 117.010 117.010 118.544 -1.534 RESID 56 (E): HA 3.653 3.653 4.226 -0.573 RESID 56 (E): H 8.000 8.000 9.253 -1.253 RESID 57 (E): N 120.653 120.653 119.738 0.915 RESID 57 (E): HA 4.032 4.032 4.173 -0.141 RESID 57 (E): H 7.584 7.584 7.989 -0.405 RESID 58 (M): N 115.249 115.249 116.901 -1.652 RESID 58 (M): HA 4.404 4.404 4.405 -0.001 RESID 58 (M): H 8.807 8.807 8.436 0.371 RESID 59 (K): N 114.434 114.434 115.026 -0.592 RESID 59 (K): HA 3.736 3.736 4.117 -0.381 RESID 59 (K): H 7.700 7.700 8.560 -0.860 RESID 60 (K): N 118.674 118.674 117.538 1.136 RESID 60 (K): HA 4.315 4.315 4.352 -0.037 RESID 60 (K): H 7.631 7.631 7.942 -0.311 RESID 61 (G): N 104.053 104.053 109.243 -5.190 RESID 61 (G): H 7.600 7.600 8.000 -0.400 RESID 62 (P): HA 3.968 3.968 4.542 -0.574 RESID 63 (T): N 108.819 108.819 110.234 -1.415 RESID 63 (T): HA 4.411 4.411 4.664 -0.253 RESID 63 (T): H 8.296 8.296 9.420 -1.124 RESID 64 (K): N 124.202 124.202 121.502 2.700 RESID 64 (K): HA 5.172 5.172 4.652 0.520 RESID 64 (K): H 8.449 8.449 7.568 0.881 RESID 65 (C): N 117.905 117.905 120.361 -2.456 RESID 65 (C): HA 4.840 4.840 4.406 0.434 RESID 65 (C): H 8.751 8.751 8.883 -0.132 RESID 66 (G): N 101.931 101.931 106.195 -4.264 RESID 66 (G): H 8.859 8.859 8.670 0.189 RESID 67 (E): N 116.570 116.570 119.016 -2.446 RESID 67 (E): HA 4.173 4.173 4.522 -0.349 RESID 67 (E): H 7.711 7.711 8.327 -0.616 RESID 68 (C): N 114.622 114.622 117.262 -2.640 RESID 68 (C): HA 4.682 4.682 4.550 0.132 RESID 68 (C): H 6.445 6.445 7.630 -1.185 RESID 69 (H): N 117.976 117.976 121.118 -3.142 RESID 69 (H): HA 2.758 2.758 4.978 -2.220 RESID 69 (H): H 6.882 6.882 7.868 -0.986 RESID 70 (K): N 123.658 123.658 126.187 -2.529 RESID 70 (K): HA 4.241 4.241 4.620 -0.379 RESID 70 (K): H 7.073 7.073 7.615 -0.542 N HA C CA CB H RESID 3 (D): -2.026 0.378 ----- ----- ----- -0.883 RESID 4 (I): -6.841 -0.262 ----- ----- ----- 0.464 RESID 5 (V): 0.331 0.403 ----- ----- ----- 0.226 RESID 6 (L): 3.706 0.411 ----- ----- ----- 1.309 RESID 7 (K): 4.518 -0.334 ----- ----- ----- 0.317 RESID 8 (A): -1.700 0.364 ----- ----- ----- -0.086 RESID 9 (K): 2.487 -0.191 ----- ----- ----- 1.563 RESID 10 (N): -1.727 -0.366 ----- ----- ----- 0.919 RESID 11 (G): 2.901 ----- ----- ----- ----- -0.773 RESID 12 (D): 6.637 -0.191 ----- ----- ----- -0.381 RESID 13 (V): 2.202 -0.215 ----- ----- ----- 0.252 RESID 14 (K): 1.452 0.673 ----- ----- ----- 0.777 RESID 15 (L): 1.352 -0.147 ----- ----- ----- 0.969 RESID 16 (P): ----- 0.363 ----- ----- ----- ----- RESID 17 (H): 10.150 -2.384 ----- ----- ----- -1.870 RESID 18 (K): -0.091 -1.302 ----- ----- ----- -0.929 RESID 19 (A): 0.330 -0.631 ----- ----- ----- -0.866 RESID 20 (H): -0.585 -1.751 ----- ----- ----- -2.517 RESID 21 (Q): 0.300 0.007 ----- ----- ----- -1.171 RESID 22 (K): -2.217 -0.312 ----- ----- ----- -0.813 RESID 23 (A): -1.655 0.042 ----- ----- ----- -1.462 RESID 24 (V): 1.132 0.067 ----- ----- ----- 0.745 RESID 25 (P): ----- 0.206 ----- ----- ----- ----- RESID 26 (D): -2.334 0.453 ----- ----- ----- -0.681 RESID 27 (C): -0.674 0.450 ----- ----- ----- -0.123 RESID 28 (K): -4.567 -1.421 ----- ----- ----- -0.092 RESID 29 (K): -2.901 -0.028 ----- ----- ----- -0.137 RESID 30 (C): -2.854 0.195 ----- ----- ----- -1.723 RESID 31 (H): -1.167 -1.701 ----- ----- ----- -0.775 RESID 32 (E): -1.047 -0.377 ----- ----- ----- -0.756 RESID 33 (K): -4.203 0.141 ----- ----- ----- -0.198 RESID 34 (G): 3.090 ----- ----- ----- ----- -0.776 RESID 35 (P): ----- -2.339 ----- ----- ----- ----- RESID 36 (G): -1.876 ----- ----- ----- ----- -3.282 RESID 37 (K): -2.362 -0.068 ----- ----- ----- -0.322 RESID 38 (I): 6.781 -0.529 ----- ----- ----- 2.020 RESID 39 (E): 4.171 -0.354 ----- ----- ----- -0.020 RESID 40 (G): 0.360 ----- ----- ----- ----- 0.234 RESID 41 (F): -0.971 0.118 ----- ----- ----- -0.167 RESID 42 (G): 0.058 ----- ----- ----- ----- -2.101 RESID 43 (K): 3.471 -1.872 ----- ----- ----- 1.339 RESID 44 (E): -5.310 -0.890 ----- ----- ----- -0.552 RESID 45 (M): 0.665 0.005 ----- ----- ----- -0.085 RESID 46 (A): -0.041 0.220 ----- ----- ----- 0.442 RESID 47 (H): -1.318 -1.540 ----- ----- ----- -0.803 RESID 48 (G): 3.932 ----- ----- ----- ----- -0.918 RESID 49 (K): 3.665 -0.290 ----- ----- ----- 0.352 RESID 50 (G): -3.201 ----- ----- ----- ----- -0.182 RESID 51 (C): -5.867 1.182 ----- ----- ----- -0.765 RESID 52 (K): -2.359 -1.797 ----- ----- ----- -0.545 RESID 53 (G): -5.516 ----- ----- ----- ----- -0.396 RESID 54 (C): -0.882 -0.072 ----- ----- ----- -1.734 RESID 55 (H): -1.796 -0.410 ----- ----- ----- -2.679 RESID 56 (E): -1.534 -0.573 ----- ----- ----- -1.253 RESID 57 (E): 0.915 -0.141 ----- ----- ----- -0.405 RESID 58 (M): -1.652 -0.001 ----- ----- ----- 0.371 RESID 59 (K): -0.592 -0.381 ----- ----- ----- -0.860 RESID 60 (K): 1.136 -0.037 ----- ----- ----- -0.311 RESID 61 (G): -5.190 ----- ----- ----- ----- -0.400 RESID 62 (P): ----- -0.574 ----- ----- ----- ----- RESID 63 (T): -1.415 -0.253 ----- ----- ----- -1.124 RESID 64 (K): 2.700 0.520 ----- ----- ----- 0.881 RESID 65 (C): -2.456 0.434 ----- ----- ----- -0.132 RESID 66 (G): -4.264 ----- ----- ----- ----- 0.189 RESID 67 (E): -2.446 -0.349 ----- ----- ----- -0.616 RESID 68 (C): -2.640 0.132 ----- ----- ----- -1.185 RESID 69 (H): -3.142 -2.220 ----- ----- ----- -0.986 RESID 70 (K): -2.529 -0.379 ----- ----- ----- -0.542 DATA CS_STAT_INFO N RMS: 3.237 ppm Count: 64 Average Difference: 0.430 +/- 3.234 ppm DATA CS_STAT_INFO HA RMS: 0.843 ppm Count: 79 Average Difference: 0.351 +/- 0.771 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.065 ppm Count: 64 Average Difference: 0.406 +/- 0.992 ppm