For BMRB entry 18203: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.101 113.101 107.032 6.069 RESID 2 (G): CA 45.400 45.400 45.292 0.108 RESID 2 (G): H 8.729 8.729 8.724 0.005 RESID 3 (E): N 121.656 121.656 121.120 0.536 RESID 3 (E): HA 4.115 4.115 3.938 0.177 RESID 3 (E): CA 58.528 58.528 59.040 -0.512 RESID 3 (E): CB 29.582 29.582 29.110 0.472 RESID 3 (E): H 8.866 8.866 8.949 -0.083 RESID 4 (R): N 121.188 121.188 119.300 1.888 RESID 4 (R): HA 4.345 4.345 4.136 0.209 RESID 4 (R): CA 56.846 56.846 58.259 -1.413 RESID 4 (R): CB 30.275 30.275 29.256 1.019 RESID 4 (R): H 8.778 8.778 8.176 0.602 RESID 5 (C): N 118.492 118.492 117.754 0.738 RESID 5 (C): HA 4.793 4.793 4.376 0.417 RESID 5 (C): CA 56.003 56.003 62.487 -6.484 RESID 5 (C): CB 39.191 39.191 26.939 12.252 RESID 5 (C): H 8.483 8.483 8.507 -0.024 RESID 6 (C): N 114.976 114.976 118.840 -3.864 RESID 6 (C): HA 4.506 4.506 4.218 0.288 RESID 6 (C): CA 56.808 56.808 61.689 -4.881 RESID 6 (C): CB 42.915 42.915 26.015 16.900 RESID 6 (C): H 8.506 8.506 8.367 0.139 RESID 7 (K): N 120.758 120.758 116.808 3.950 RESID 7 (K): HA 4.313 4.313 4.140 0.173 RESID 7 (K): CA 56.888 56.888 58.411 -1.523 RESID 7 (K): CB 32.691 32.691 32.264 0.427 RESID 7 (K): H 8.003 8.003 8.047 -0.044 RESID 8 (N): N 118.023 118.023 114.960 3.063 RESID 8 (N): HA 4.809 4.809 4.912 -0.103 RESID 8 (N): CA 53.017 53.017 53.091 -0.074 RESID 8 (N): CB 38.733 38.733 42.071 -3.338 RESID 8 (N): H 8.635 8.635 7.981 0.654 RESID 9 (G): N 108.647 108.647 110.448 -1.801 RESID 9 (G): CA 45.431 45.431 46.672 -1.241 RESID 9 (G): H 8.273 8.273 8.778 -0.505 RESID 10 (K): N 121.969 121.969 124.133 -2.164 RESID 10 (K): HA 4.285 4.285 4.044 0.241 RESID 10 (K): CA 57.307 57.307 58.566 -1.259 RESID 10 (K): CB 30.004 30.004 32.130 -2.126 RESID 10 (K): H 8.595 8.595 8.537 0.058 RESID 11 (R): N 119.937 119.937 116.376 3.561 RESID 11 (R): HA 4.270 4.270 4.236 0.034 RESID 11 (R): CA 57.382 57.382 57.958 -0.576 RESID 11 (R): CB 30.037 30.037 30.493 -0.456 RESID 11 (R): H 8.377 8.377 7.980 0.397 RESID 12 (G): N 107.866 107.866 106.373 1.493 RESID 12 (G): CA 45.191 45.191 44.787 0.404 RESID 12 (G): H 8.045 8.045 7.850 0.195 RESID 13 (C): N 118.687 118.687 120.184 -1.497 RESID 13 (C): HA 4.706 4.706 4.278 0.428 RESID 13 (C): CA 56.393 56.393 61.385 -4.992 RESID 13 (C): CB 43.530 43.530 25.942 17.588 RESID 13 (C): H 8.174 8.174 7.486 0.688 RESID 14 (G): N 111.655 111.655 111.847 -0.192 RESID 14 (G): CA 44.357 44.357 44.911 -0.554 RESID 14 (G): H 8.595 8.595 7.867 0.728 RESID 15 (R): N 119.859 119.859 120.781 -0.922 RESID 15 (R): HA 3.807 3.807 4.043 -0.236 RESID 15 (R): CA 60.024 60.024 59.104 0.920 RESID 15 (R): CB 30.106 30.106 30.253 -0.147 RESID 15 (R): H 8.603 8.603 8.751 -0.148 RESID 16 (W): N 118.804 118.804 122.442 -3.638 RESID 16 (W): HA 4.409 4.409 4.415 -0.006 RESID 16 (W): CA 62.774 62.774 61.545 1.229 RESID 16 (W): CB 28.631 28.631 29.201 -0.570 RESID 16 (W): H 8.771 8.771 8.079 0.692 RESID 17 (C): N 118.922 118.922 119.804 -0.882 RESID 17 (C): HA 4.434 4.434 4.166 0.268 RESID 17 (C): CA 59.097 59.097 60.957 -1.860 RESID 17 (C): CB 38.378 38.378 25.585 12.793 RESID 17 (C): H 9.036 9.036 8.898 0.138 RESID 18 (R): N 122.086 122.086 120.563 1.523 RESID 18 (R): HA 3.945 3.945 4.011 -0.066 RESID 18 (R): CA 59.951 59.951 59.638 0.313 RESID 18 (R): CB 29.969 29.969 30.160 -0.191 RESID 18 (R): H 8.843 8.843 8.679 0.164 RESID 19 (D): N 116.226 116.226 115.295 0.931 RESID 19 (D): HA 4.433 4.433 4.598 -0.165 RESID 19 (D): CA 55.196 55.196 55.833 -0.637 RESID 19 (D): CB 40.879 40.879 41.978 -1.099 RESID 19 (D): H 7.696 7.696 8.142 -0.446 RESID 20 (H): N 113.726 113.726 115.640 -1.914 RESID 20 (H): HA 4.503 4.503 4.447 0.056 RESID 20 (H): CA 56.641 56.641 56.022 0.619 RESID 20 (H): CB 28.971 28.971 30.729 -1.758 RESID 20 (H): H 7.545 7.545 8.454 -0.909 RESID 21 (S): N 115.523 115.523 114.991 0.532 RESID 21 (S): HA 4.865 4.865 4.661 0.204 RESID 21 (S): CA 57.689 57.689 57.500 0.189 RESID 21 (S): CB 66.139 66.139 64.679 1.460 RESID 21 (S): H 8.156 8.156 8.509 -0.353 RESID 22 (R): N 125.719 125.719 126.840 -1.121 RESID 22 (R): HA 4.402 4.402 4.384 0.018 RESID 22 (R): CA 56.964 56.964 56.145 0.820 RESID 22 (R): CB 29.771 29.771 27.523 2.248 RESID 22 (R): H 9.179 9.179 8.860 0.319 RESID 23 (C): N 116.539 116.539 118.719 -2.180 RESID 23 (C): HA 4.504 4.504 4.714 -0.210 RESID 23 (C): CA 56.750 56.750 58.974 -2.224 RESID 23 (C): CB 44.086 44.086 28.057 16.029 RESID 23 (C): H 8.354 8.354 8.322 0.032 N HA C CA CB H RESID 3 (E): 0.536 0.177 ----- -0.512 0.472 -0.083 RESID 4 (R): 1.888 0.209 ----- -1.413 1.019 0.602 RESID 5 (C): 0.738 0.417 ----- -6.484 12.252 -0.024 RESID 6 (C): -3.864 0.288 ----- -4.881 16.900 0.139 RESID 7 (K): 3.950 0.173 ----- -1.523 0.427 -0.044 RESID 8 (N): 3.063 -0.103 ----- -0.074 -3.338 0.654 RESID 9 (G): -1.801 ----- ----- -1.241 ----- -0.505 RESID 10 (K): -2.164 0.241 ----- -1.259 -2.126 0.058 RESID 11 (R): 3.561 0.034 ----- -0.576 -0.456 0.397 RESID 12 (G): 1.493 ----- ----- 0.404 ----- 0.195 RESID 13 (C): -1.497 0.428 ----- -4.992 17.588 0.688 RESID 14 (G): -0.192 ----- ----- -0.554 ----- 0.728 RESID 15 (R): -0.922 -0.236 ----- 0.920 -0.147 -0.148 RESID 16 (W): -3.638 -0.006 ----- 1.229 -0.570 0.692 RESID 17 (C): -0.882 0.268 ----- -1.860 12.793 0.138 RESID 18 (R): 1.523 -0.066 ----- 0.313 -0.191 0.164 RESID 19 (D): 0.931 -0.165 ----- -0.637 -1.099 -0.446 RESID 20 (H): -1.914 0.056 ----- 0.619 -1.758 -0.909 RESID 21 (S): 0.532 0.204 ----- 0.189 1.460 -0.353 RESID 22 (R): -1.121 0.018 ----- 0.820 2.248 0.319 RESID 23 (C): -2.180 -0.210 ----- -2.224 16.029 0.032 DATA CS_STAT_INFO N RMS: 2.470 ppm Count: 22 Average Difference: -0.187 +/- 2.521 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 26 Average Difference: -0.096 +/- 0.228 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: 2.253 ppm Count: 22 Average Difference: 1.074 +/- 2.027 ppm DATA CS_STAT_INFO CB RMS: 8.147 ppm Count: 18 Average Difference: -3.972 +/- 7.320 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 22 Average Difference: -0.105 +/- 0.427 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.101 113.101 112.758 0.343 RESID 2 (G): CA 45.400 45.400 45.861 -0.461 RESID 2 (G): H 8.729 8.729 8.223 0.506 RESID 3 (E): N 121.656 121.656 121.969 -0.313 RESID 3 (E): HA 4.115 4.115 3.953 0.162 RESID 3 (E): CA 58.528 58.528 58.852 -0.324 RESID 3 (E): CB 29.582 29.582 28.900 0.682 RESID 3 (E): H 8.866 8.866 8.960 -0.094 RESID 4 (R): N 121.188 121.188 120.363 0.825 RESID 4 (R): HA 4.345 4.345 4.089 0.256 RESID 4 (R): CA 56.846 56.846 58.443 -1.597 RESID 4 (R): CB 30.275 30.275 28.907 1.368 RESID 4 (R): H 8.778 8.778 8.550 0.228 RESID 5 (C): N 118.492 118.492 117.795 0.697 RESID 5 (C): HA 4.793 4.793 4.415 0.378 RESID 5 (C): CA 56.003 56.003 62.867 -6.864 RESID 5 (C): CB 39.191 39.191 26.206 12.985 RESID 5 (C): H 8.483 8.483 8.671 -0.188 RESID 6 (C): N 114.976 114.976 119.869 -4.893 RESID 6 (C): HA 4.506 4.506 4.301 0.205 RESID 6 (C): CA 56.808 56.808 61.048 -4.240 RESID 6 (C): CB 42.915 42.915 25.770 17.145 RESID 6 (C): H 8.506 8.506 8.703 -0.197 RESID 7 (K): N 120.758 120.758 118.321 2.437 RESID 7 (K): HA 4.313 4.313 4.066 0.247 RESID 7 (K): CA 56.888 56.888 58.923 -2.035 RESID 7 (K): CB 32.691 32.691 32.414 0.277 RESID 7 (K): H 8.003 8.003 8.103 -0.100 RESID 8 (N): N 118.023 118.023 114.624 3.399 RESID 8 (N): HA 4.809 4.809 4.942 -0.133 RESID 8 (N): CA 53.017 53.017 52.962 0.055 RESID 8 (N): CB 38.733 38.733 41.355 -2.622 RESID 8 (N): H 8.635 8.635 7.613 1.022 RESID 9 (G): N 108.647 108.647 110.421 -1.774 RESID 9 (G): CA 45.431 45.431 46.601 -1.170 RESID 9 (G): H 8.273 8.273 8.285 -0.012 RESID 10 (K): N 121.969 121.969 124.006 -2.037 RESID 10 (K): HA 4.285 4.285 4.043 0.242 RESID 10 (K): CA 57.307 57.307 58.660 -1.353 RESID 10 (K): CB 30.004 30.004 32.183 -2.179 RESID 10 (K): H 8.595 8.595 8.435 0.160 RESID 11 (R): N 119.937 119.937 116.707 3.230 RESID 11 (R): HA 4.270 4.270 4.260 0.010 RESID 11 (R): CA 57.382 57.382 57.806 -0.424 RESID 11 (R): CB 30.037 30.037 30.316 -0.279 RESID 11 (R): H 8.377 8.377 8.059 0.318 RESID 12 (G): N 107.866 107.866 105.771 2.095 RESID 12 (G): CA 45.191 45.191 44.962 0.229 RESID 12 (G): H 8.045 8.045 7.627 0.418 RESID 13 (C): N 118.687 118.687 118.237 0.450 RESID 13 (C): HA 4.706 4.706 4.285 0.421 RESID 13 (C): CA 56.393 56.393 59.975 -3.582 RESID 13 (C): CB 43.530 43.530 27.672 15.858 RESID 13 (C): H 8.174 8.174 7.479 0.695 RESID 14 (G): N 111.655 111.655 106.090 5.565 RESID 14 (G): CA 44.357 44.357 44.476 -0.119 RESID 14 (G): H 8.595 8.595 8.198 0.397 RESID 15 (R): N 119.859 119.859 119.401 0.458 RESID 15 (R): HA 3.807 3.807 4.078 -0.271 RESID 15 (R): CA 60.024 60.024 59.542 0.482 RESID 15 (R): CB 30.106 30.106 30.217 -0.111 RESID 15 (R): H 8.603 8.603 8.823 -0.220 RESID 16 (W): N 118.804 118.804 122.076 -3.272 RESID 16 (W): HA 4.409 4.409 4.452 -0.043 RESID 16 (W): CA 62.774 62.774 60.998 1.776 RESID 16 (W): CB 28.631 28.631 28.885 -0.254 RESID 16 (W): H 8.771 8.771 7.785 0.986 RESID 17 (C): N 118.922 118.922 119.608 -0.686 RESID 17 (C): HA 4.434 4.434 3.970 0.464 RESID 17 (C): CA 59.097 59.097 61.746 -2.649 RESID 17 (C): CB 38.378 38.378 26.064 12.315 RESID 17 (C): H 9.036 9.036 8.748 0.288 RESID 18 (R): N 122.086 122.086 120.573 1.513 RESID 18 (R): HA 3.945 3.945 3.905 0.040 RESID 18 (R): CA 59.951 59.951 59.812 0.139 RESID 18 (R): CB 29.969 29.969 30.127 -0.158 RESID 18 (R): H 8.843 8.843 8.680 0.163 RESID 19 (D): N 116.226 116.226 114.892 1.334 RESID 19 (D): HA 4.433 4.433 4.579 -0.146 RESID 19 (D): CA 55.196 55.196 55.605 -0.409 RESID 19 (D): CB 40.879 40.879 41.833 -0.954 RESID 19 (D): H 7.696 7.696 8.212 -0.516 RESID 20 (H): N 113.726 113.726 116.189 -2.463 RESID 20 (H): HA 4.503 4.503 4.470 0.033 RESID 20 (H): CA 56.641 56.641 55.763 0.878 RESID 20 (H): CB 28.971 28.971 30.213 -1.242 RESID 20 (H): H 7.545 7.545 8.500 -0.955 RESID 21 (S): N 115.523 115.523 113.759 1.764 RESID 21 (S): HA 4.865 4.865 4.595 0.270 RESID 21 (S): CA 57.689 57.689 57.115 0.573 RESID 21 (S): CB 66.139 66.139 64.270 1.869 RESID 21 (S): H 8.156 8.156 8.242 -0.086 RESID 22 (R): N 125.719 125.719 127.013 -1.294 RESID 22 (R): HA 4.402 4.402 4.503 -0.101 RESID 22 (R): CA 56.964 56.964 55.979 0.985 RESID 22 (R): CB 29.771 29.771 27.334 2.437 RESID 22 (R): H 9.179 9.179 8.764 0.415 RESID 23 (C): N 116.539 116.539 117.387 -0.848 RESID 23 (C): HA 4.504 4.504 4.720 -0.216 RESID 23 (C): CA 56.750 56.750 59.246 -2.496 RESID 23 (C): CB 44.086 44.086 29.106 14.980 RESID 23 (C): H 8.354 8.354 8.175 0.179 N HA C CA CB H RESID 3 (E): -0.313 0.162 ----- -0.324 0.682 -0.094 RESID 4 (R): 0.825 0.256 ----- -1.597 1.368 0.228 RESID 5 (C): 0.697 0.378 ----- -6.864 12.985 -0.188 RESID 6 (C): -4.893 0.205 ----- -4.240 17.145 -0.197 RESID 7 (K): 2.437 0.247 ----- -2.035 0.277 -0.100 RESID 8 (N): 3.399 -0.133 ----- 0.055 -2.622 1.022 RESID 9 (G): -1.774 ----- ----- -1.170 ----- -0.012 RESID 10 (K): -2.037 0.242 ----- -1.353 -2.179 0.160 RESID 11 (R): 3.230 0.010 ----- -0.424 -0.279 0.318 RESID 12 (G): 2.095 ----- ----- 0.229 ----- 0.418 RESID 13 (C): 0.450 0.421 ----- -3.582 15.858 0.695 RESID 14 (G): 5.565 ----- ----- -0.119 ----- 0.397 RESID 15 (R): 0.458 -0.271 ----- 0.482 -0.111 -0.220 RESID 16 (W): -3.272 -0.043 ----- 1.776 -0.254 0.986 RESID 17 (C): -0.686 0.464 ----- -2.649 12.315 0.288 RESID 18 (R): 1.513 0.040 ----- 0.139 -0.158 0.163 RESID 19 (D): 1.334 -0.146 ----- -0.409 -0.954 -0.516 RESID 20 (H): -2.463 0.033 ----- 0.878 -1.242 -0.955 RESID 21 (S): 1.764 0.270 ----- 0.573 1.869 -0.086 RESID 22 (R): -1.294 -0.101 ----- 0.985 2.437 0.415 RESID 23 (C): -0.848 -0.216 ----- -2.496 14.980 0.179 DATA CS_STAT_INFO N RMS: 2.366 ppm Count: 22 Average Difference: -0.297 +/- 2.402 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 26 Average Difference: -0.100 +/- 0.274 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: 2.208 ppm Count: 22 Average Difference: 1.027 +/- 2.001 ppm DATA CS_STAT_INFO CB RMS: 7.875 ppm Count: 18 Average Difference: -4.007 +/- 6.976 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 22 Average Difference: -0.155 +/- 0.457 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.101 113.101 114.311 -1.210 RESID 2 (G): CA 45.400 45.400 46.045 -0.645 RESID 2 (G): H 8.729 8.729 8.433 0.296 RESID 3 (E): N 121.656 121.656 120.861 0.795 RESID 3 (E): HA 4.115 4.115 4.092 0.023 RESID 3 (E): CA 58.528 58.528 58.654 -0.126 RESID 3 (E): CB 29.582 29.582 29.413 0.169 RESID 3 (E): H 8.866 8.866 8.778 0.088 RESID 4 (R): N 121.188 121.188 120.955 0.233 RESID 4 (R): HA 4.345 4.345 4.055 0.290 RESID 4 (R): CA 56.846 56.846 58.810 -1.964 RESID 4 (R): CB 30.275 30.275 28.762 1.513 RESID 4 (R): H 8.778 8.778 8.728 0.050 RESID 5 (C): N 118.492 118.492 118.302 0.190 RESID 5 (C): HA 4.793 4.793 4.319 0.474 RESID 5 (C): CA 56.003 56.003 62.976 -6.973 RESID 5 (C): CB 39.191 39.191 25.333 13.858 RESID 5 (C): H 8.483 8.483 8.696 -0.213 RESID 6 (C): N 114.976 114.976 118.125 -3.149 RESID 6 (C): HA 4.506 4.506 4.341 0.165 RESID 6 (C): CA 56.808 56.808 60.872 -4.064 RESID 6 (C): CB 42.915 42.915 26.462 16.453 RESID 6 (C): H 8.506 8.506 8.112 0.394 RESID 7 (K): N 120.758 120.758 118.622 2.136 RESID 7 (K): HA 4.313 4.313 4.108 0.205 RESID 7 (K): CA 56.888 56.888 58.451 -1.563 RESID 7 (K): CB 32.691 32.691 32.508 0.183 RESID 7 (K): H 8.003 8.003 8.267 -0.264 RESID 8 (N): N 118.023 118.023 114.457 3.566 RESID 8 (N): HA 4.809 4.809 4.908 -0.099 RESID 8 (N): CA 53.017 53.017 52.690 0.327 RESID 8 (N): CB 38.733 38.733 40.785 -2.052 RESID 8 (N): H 8.635 8.635 7.962 0.673 RESID 9 (G): N 108.647 108.647 110.526 -1.879 RESID 9 (G): CA 45.431 45.431 46.846 -1.415 RESID 9 (G): H 8.273 8.273 8.483 -0.210 RESID 10 (K): N 121.969 121.969 123.930 -1.961 RESID 10 (K): HA 4.285 4.285 4.020 0.265 RESID 10 (K): CA 57.307 57.307 58.533 -1.226 RESID 10 (K): CB 30.004 30.004 32.173 -2.169 RESID 10 (K): H 8.595 8.595 8.350 0.245 RESID 11 (R): N 119.937 119.937 116.252 3.685 RESID 11 (R): HA 4.270 4.270 4.373 -0.103 RESID 11 (R): CA 57.382 57.382 57.103 0.279 RESID 11 (R): CB 30.037 30.037 30.421 -0.383 RESID 11 (R): H 8.377 8.377 8.149 0.228 RESID 12 (G): N 107.866 107.866 107.494 0.372 RESID 12 (G): CA 45.191 45.191 45.316 -0.126 RESID 12 (G): H 8.045 8.045 7.806 0.239 RESID 13 (C): N 118.687 118.687 118.472 0.215 RESID 13 (C): HA 4.706 4.706 4.272 0.434 RESID 13 (C): CA 56.393 56.393 60.948 -4.555 RESID 13 (C): CB 43.530 43.530 26.748 16.782 RESID 13 (C): H 8.174 8.174 7.901 0.273 RESID 14 (G): N 111.655 111.655 109.779 1.876 RESID 14 (G): CA 44.357 44.357 44.491 -0.134 RESID 14 (G): H 8.595 8.595 8.022 0.573 RESID 15 (R): N 119.859 119.859 118.788 1.071 RESID 15 (R): HA 3.807 3.807 4.049 -0.242 RESID 15 (R): CA 60.024 60.024 59.472 0.552 RESID 15 (R): CB 30.106 30.106 30.181 -0.075 RESID 15 (R): H 8.603 8.603 8.885 -0.282 RESID 16 (W): N 118.804 118.804 122.188 -3.384 RESID 16 (W): HA 4.409 4.409 4.500 -0.091 RESID 16 (W): CA 62.774 62.774 60.804 1.970 RESID 16 (W): CB 28.631 28.631 28.972 -0.341 RESID 16 (W): H 8.771 8.771 7.696 1.075 RESID 17 (C): N 118.922 118.922 120.063 -1.141 RESID 17 (C): HA 4.434 4.434 4.171 0.263 RESID 17 (C): CA 59.097 59.097 60.752 -1.655 RESID 17 (C): CB 38.378 38.378 25.735 12.643 RESID 17 (C): H 9.036 9.036 8.895 0.141 RESID 18 (R): N 122.086 122.086 119.708 2.378 RESID 18 (R): HA 3.945 3.945 3.995 -0.050 RESID 18 (R): CA 59.951 59.951 59.754 0.197 RESID 18 (R): CB 29.969 29.969 30.083 -0.114 RESID 18 (R): H 8.843 8.843 8.711 0.132 RESID 19 (D): N 116.226 116.226 116.057 0.169 RESID 19 (D): HA 4.433 4.433 4.558 -0.125 RESID 19 (D): CA 55.196 55.196 55.353 -0.157 RESID 19 (D): CB 40.879 40.879 42.052 -1.173 RESID 19 (D): H 7.696 7.696 8.072 -0.376 RESID 20 (H): N 113.726 113.726 116.640 -2.914 RESID 20 (H): HA 4.503 4.503 4.561 -0.058 RESID 20 (H): CA 56.641 56.641 55.795 0.846 RESID 20 (H): CB 28.971 28.971 30.530 -1.559 RESID 20 (H): H 7.545 7.545 8.575 -1.030 RESID 21 (S): N 115.523 115.523 114.413 1.110 RESID 21 (S): HA 4.865 4.865 4.764 0.101 RESID 21 (S): CA 57.689 57.689 57.222 0.467 RESID 21 (S): CB 66.139 66.139 65.595 0.544 RESID 21 (S): H 8.156 8.156 8.275 -0.119 RESID 22 (R): N 125.719 125.719 120.002 5.717 RESID 22 (R): HA 4.402 4.402 4.568 -0.166 RESID 22 (R): CA 56.964 56.964 55.868 1.096 RESID 22 (R): CB 29.771 29.771 30.503 -0.732 RESID 22 (R): H 9.179 9.179 8.584 0.595 RESID 23 (C): N 116.539 116.539 120.051 -3.512 RESID 23 (C): HA 4.504 4.504 4.730 -0.226 RESID 23 (C): CA 56.750 56.750 58.323 -1.573 RESID 23 (C): CB 44.086 44.086 25.750 18.336 RESID 23 (C): H 8.354 8.354 8.570 -0.216 N HA C CA CB H RESID 3 (E): 0.795 0.023 ----- -0.126 0.169 0.088 RESID 4 (R): 0.233 0.290 ----- -1.964 1.513 0.050 RESID 5 (C): 0.190 0.474 ----- -6.973 13.858 -0.213 RESID 6 (C): -3.149 0.165 ----- -4.064 16.453 0.394 RESID 7 (K): 2.136 0.205 ----- -1.563 0.183 -0.264 RESID 8 (N): 3.566 -0.099 ----- 0.327 -2.052 0.673 RESID 9 (G): -1.879 ----- ----- -1.415 ----- -0.210 RESID 10 (K): -1.961 0.265 ----- -1.226 -2.169 0.245 RESID 11 (R): 3.685 -0.103 ----- 0.279 -0.383 0.228 RESID 12 (G): 0.372 ----- ----- -0.126 ----- 0.239 RESID 13 (C): 0.215 0.434 ----- -4.555 16.782 0.273 RESID 14 (G): 1.876 ----- ----- -0.134 ----- 0.573 RESID 15 (R): 1.071 -0.242 ----- 0.552 -0.075 -0.282 RESID 16 (W): -3.384 -0.091 ----- 1.970 -0.341 1.075 RESID 17 (C): -1.141 0.263 ----- -1.655 12.643 0.141 RESID 18 (R): 2.378 -0.050 ----- 0.197 -0.114 0.132 RESID 19 (D): 0.169 -0.125 ----- -0.157 -1.173 -0.376 RESID 20 (H): -2.914 -0.058 ----- 0.846 -1.559 -1.030 RESID 21 (S): 1.110 0.101 ----- 0.467 0.544 -0.119 RESID 22 (R): 5.717 -0.166 ----- 1.096 -0.732 0.595 RESID 23 (C): -3.512 -0.226 ----- -1.573 18.336 -0.216 DATA CS_STAT_INFO N RMS: 2.416 ppm Count: 22 Average Difference: -0.198 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 26 Average Difference: -0.037 +/- 0.301 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: 2.215 ppm Count: 22 Average Difference: 0.929 +/- 2.058 ppm DATA CS_STAT_INFO CB RMS: 8.355 ppm Count: 18 Average Difference: -3.993 +/- 7.552 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 22 Average Difference: -0.104 +/- 0.441 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.101 113.101 114.205 -1.104 RESID 2 (G): CA 45.400 45.400 46.017 -0.617 RESID 2 (G): H 8.729 8.729 8.414 0.315 RESID 3 (E): N 121.656 121.656 120.782 0.874 RESID 3 (E): HA 4.115 4.115 4.050 0.065 RESID 3 (E): CA 58.528 58.528 58.623 -0.095 RESID 3 (E): CB 29.582 29.582 29.155 0.427 RESID 3 (E): H 8.866 8.866 8.921 -0.055 RESID 4 (R): N 121.188 121.188 119.651 1.537 RESID 4 (R): HA 4.345 4.345 4.043 0.302 RESID 4 (R): CA 56.846 56.846 58.421 -1.575 RESID 4 (R): CB 30.275 30.275 28.920 1.355 RESID 4 (R): H 8.778 8.778 8.856 -0.078 RESID 5 (C): N 118.492 118.492 118.865 -0.373 RESID 5 (C): HA 4.793 4.793 4.285 0.508 RESID 5 (C): CA 56.003 56.003 63.206 -7.202 RESID 5 (C): CB 39.191 39.191 26.021 13.170 RESID 5 (C): H 8.483 8.483 8.069 0.414 RESID 6 (C): N 114.976 114.976 118.218 -3.242 RESID 6 (C): HA 4.506 4.506 4.284 0.222 RESID 6 (C): CA 56.808 56.808 61.746 -4.938 RESID 6 (C): CB 42.915 42.915 26.328 16.587 RESID 6 (C): H 8.506 8.506 8.584 -0.078 RESID 7 (K): N 120.758 120.758 118.003 2.755 RESID 7 (K): HA 4.313 4.313 4.118 0.195 RESID 7 (K): CA 56.888 56.888 58.458 -1.570 RESID 7 (K): CB 32.691 32.691 32.604 0.087 RESID 7 (K): H 8.003 8.003 8.355 -0.352 RESID 8 (N): N 118.023 118.023 114.406 3.617 RESID 8 (N): HA 4.809 4.809 4.897 -0.088 RESID 8 (N): CA 53.017 53.017 53.223 -0.206 RESID 8 (N): CB 38.733 38.733 40.660 -1.927 RESID 8 (N): H 8.635 8.635 7.983 0.652 RESID 9 (G): N 108.647 108.647 110.508 -1.861 RESID 9 (G): CA 45.431 45.431 47.010 -1.579 RESID 9 (G): H 8.273 8.273 8.867 -0.594 RESID 10 (K): N 121.969 121.969 124.440 -2.471 RESID 10 (K): HA 4.285 4.285 4.027 0.258 RESID 10 (K): CA 57.307 57.307 58.429 -1.122 RESID 10 (K): CB 30.004 30.004 32.260 -2.256 RESID 10 (K): H 8.595 8.595 8.396 0.199 RESID 11 (R): N 119.937 119.937 115.990 3.947 RESID 11 (R): HA 4.270 4.270 4.252 0.018 RESID 11 (R): CA 57.382 57.382 57.578 -0.196 RESID 11 (R): CB 30.037 30.037 30.425 -0.389 RESID 11 (R): H 8.377 8.377 7.916 0.461 RESID 12 (G): N 107.866 107.866 107.302 0.564 RESID 12 (G): CA 45.191 45.191 45.399 -0.208 RESID 12 (G): H 8.045 8.045 7.564 0.481 RESID 13 (C): N 118.687 118.687 119.439 -0.752 RESID 13 (C): HA 4.706 4.706 4.184 0.522 RESID 13 (C): CA 56.393 56.393 60.968 -4.575 RESID 13 (C): CB 43.530 43.530 25.519 18.011 RESID 13 (C): H 8.174 8.174 7.740 0.434 RESID 14 (G): N 111.655 111.655 111.432 0.223 RESID 14 (G): CA 44.357 44.357 44.465 -0.109 RESID 14 (G): H 8.595 8.595 7.615 0.980 RESID 15 (R): N 119.859 119.859 121.291 -1.432 RESID 15 (R): HA 3.807 3.807 4.107 -0.300 RESID 15 (R): CA 60.024 60.024 60.026 -0.002 RESID 15 (R): CB 30.106 30.106 30.206 -0.100 RESID 15 (R): H 8.603 8.603 8.884 -0.281 RESID 16 (W): N 118.804 118.804 119.656 -0.852 RESID 16 (W): HA 4.409 4.409 4.445 -0.036 RESID 16 (W): CA 62.774 62.774 60.648 2.126 RESID 16 (W): CB 28.631 28.631 28.985 -0.354 RESID 16 (W): H 8.771 8.771 7.783 0.988 RESID 17 (C): N 118.922 118.922 119.761 -0.839 RESID 17 (C): HA 4.434 4.434 3.958 0.476 RESID 17 (C): CA 59.097 59.097 62.033 -2.936 RESID 17 (C): CB 38.378 38.378 26.010 12.368 RESID 17 (C): H 9.036 9.036 8.959 0.077 RESID 18 (R): N 122.086 122.086 120.751 1.335 RESID 18 (R): HA 3.945 3.945 3.923 0.022 RESID 18 (R): CA 59.951 59.951 60.389 -0.438 RESID 18 (R): CB 29.969 29.969 29.995 -0.026 RESID 18 (R): H 8.843 8.843 8.941 -0.098 RESID 19 (D): N 116.226 116.226 117.414 -1.188 RESID 19 (D): HA 4.433 4.433 4.538 -0.105 RESID 19 (D): CA 55.196 55.196 56.043 -0.847 RESID 19 (D): CB 40.879 40.879 41.342 -0.463 RESID 19 (D): H 7.696 7.696 8.251 -0.555 RESID 20 (H): N 113.726 113.726 115.140 -1.414 RESID 20 (H): HA 4.503 4.503 4.473 0.030 RESID 20 (H): CA 56.641 56.641 56.906 -0.265 RESID 20 (H): CB 28.971 28.971 29.922 -0.951 RESID 20 (H): H 7.545 7.545 8.559 -1.014 RESID 21 (S): N 115.523 115.523 112.710 2.813 RESID 21 (S): HA 4.865 4.865 4.669 0.196 RESID 21 (S): CA 57.689 57.689 56.240 1.449 RESID 21 (S): CB 66.139 66.139 64.696 1.443 RESID 21 (S): H 8.156 8.156 8.169 -0.013 RESID 22 (R): N 125.719 125.719 121.566 4.153 RESID 22 (R): HA 4.402 4.402 4.553 -0.151 RESID 22 (R): CA 56.964 56.964 55.615 1.349 RESID 22 (R): CB 29.771 29.771 28.993 0.778 RESID 22 (R): H 9.179 9.179 8.455 0.724 RESID 23 (C): N 116.539 116.539 118.847 -2.308 RESID 23 (C): HA 4.504 4.504 4.691 -0.187 RESID 23 (C): CA 56.750 56.750 58.660 -1.910 RESID 23 (C): CB 44.086 44.086 26.567 17.519 RESID 23 (C): H 8.354 8.354 8.563 -0.209 N HA C CA CB H RESID 3 (E): 0.874 0.065 ----- -0.095 0.427 -0.055 RESID 4 (R): 1.537 0.302 ----- -1.575 1.355 -0.078 RESID 5 (C): -0.373 0.508 ----- -7.202 13.170 0.414 RESID 6 (C): -3.242 0.222 ----- -4.938 16.587 -0.078 RESID 7 (K): 2.755 0.195 ----- -1.570 0.087 -0.352 RESID 8 (N): 3.617 -0.088 ----- -0.206 -1.927 0.652 RESID 9 (G): -1.861 ----- ----- -1.579 ----- -0.594 RESID 10 (K): -2.471 0.258 ----- -1.122 -2.256 0.199 RESID 11 (R): 3.947 0.018 ----- -0.196 -0.389 0.461 RESID 12 (G): 0.564 ----- ----- -0.208 ----- 0.481 RESID 13 (C): -0.752 0.522 ----- -4.575 18.011 0.434 RESID 14 (G): 0.223 ----- ----- -0.109 ----- 0.980 RESID 15 (R): -1.432 -0.300 ----- -0.002 -0.100 -0.281 RESID 16 (W): -0.852 -0.036 ----- 2.126 -0.354 0.988 RESID 17 (C): -0.839 0.476 ----- -2.936 12.368 0.077 RESID 18 (R): 1.335 0.022 ----- -0.438 -0.026 -0.098 RESID 19 (D): -1.188 -0.105 ----- -0.847 -0.463 -0.555 RESID 20 (H): -1.414 0.030 ----- -0.265 -0.951 -1.014 RESID 21 (S): 2.813 0.196 ----- 1.449 1.443 -0.013 RESID 22 (R): 4.153 -0.151 ----- 1.349 0.778 0.724 RESID 23 (C): -2.308 -0.187 ----- -1.910 17.519 -0.209 DATA CS_STAT_INFO N RMS: 2.142 ppm Count: 22 Average Difference: -0.181 +/- 2.184 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 26 Average Difference: -0.089 +/- 0.307 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: 2.413 ppm Count: 22 Average Difference: 1.158 +/- 2.167 ppm DATA CS_STAT_INFO CB RMS: 8.326 ppm Count: 18 Average Difference: -4.182 +/- 7.408 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 22 Average Difference: -0.109 +/- 0.513 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.101 113.101 108.447 4.654 RESID 2 (G): CA 45.400 45.400 45.772 -0.372 RESID 2 (G): H 8.729 8.729 8.466 0.263 RESID 3 (E): N 121.656 121.656 122.014 -0.358 RESID 3 (E): HA 4.115 4.115 4.035 0.080 RESID 3 (E): CA 58.528 58.528 59.206 -0.678 RESID 3 (E): CB 29.582 29.582 28.850 0.732 RESID 3 (E): H 8.866 8.866 9.028 -0.162 RESID 4 (R): N 121.188 121.188 119.936 1.252 RESID 4 (R): HA 4.345 4.345 4.120 0.225 RESID 4 (R): CA 56.846 56.846 58.178 -1.332 RESID 4 (R): CB 30.275 30.275 28.997 1.278 RESID 4 (R): H 8.778 8.778 8.675 0.103 RESID 5 (C): N 118.492 118.492 118.935 -0.443 RESID 5 (C): HA 4.793 4.793 4.376 0.417 RESID 5 (C): CA 56.003 56.003 62.894 -6.891 RESID 5 (C): CB 39.191 39.191 26.317 12.874 RESID 5 (C): H 8.483 8.483 8.922 -0.439 RESID 6 (C): N 114.976 114.976 119.891 -4.915 RESID 6 (C): HA 4.506 4.506 4.263 0.243 RESID 6 (C): CA 56.808 56.808 62.056 -5.248 RESID 6 (C): CB 42.915 42.915 26.178 16.737 RESID 6 (C): H 8.506 8.506 8.463 0.042 RESID 7 (K): N 120.758 120.758 117.781 2.977 RESID 7 (K): HA 4.313 4.313 4.129 0.184 RESID 7 (K): CA 56.888 56.888 58.230 -1.342 RESID 7 (K): CB 32.691 32.691 32.282 0.409 RESID 7 (K): H 8.003 8.003 7.908 0.095 RESID 8 (N): N 118.023 118.023 114.505 3.518 RESID 8 (N): HA 4.809 4.809 4.818 -0.009 RESID 8 (N): CA 53.017 53.017 53.212 -0.195 RESID 8 (N): CB 38.733 38.733 40.959 -2.226 RESID 8 (N): H 8.635 8.635 7.668 0.967 RESID 9 (G): N 108.647 108.647 110.757 -2.110 RESID 9 (G): CA 45.431 45.431 46.859 -1.428 RESID 9 (G): H 8.273 8.273 8.879 -0.606 RESID 10 (K): N 121.969 121.969 124.485 -2.516 RESID 10 (K): HA 4.285 4.285 4.028 0.257 RESID 10 (K): CA 57.307 57.307 58.535 -1.228 RESID 10 (K): CB 30.004 30.004 32.264 -2.260 RESID 10 (K): H 8.595 8.595 8.306 0.289 RESID 11 (R): N 119.937 119.937 116.286 3.651 RESID 11 (R): HA 4.270 4.270 4.322 -0.052 RESID 11 (R): CA 57.382 57.382 57.106 0.276 RESID 11 (R): CB 30.037 30.037 30.616 -0.579 RESID 11 (R): H 8.377 8.377 7.949 0.428 RESID 12 (G): N 107.866 107.866 107.962 -0.096 RESID 12 (G): CA 45.191 45.191 45.401 -0.210 RESID 12 (G): H 8.045 8.045 7.750 0.295 RESID 13 (C): N 118.687 118.687 118.929 -0.242 RESID 13 (C): HA 4.706 4.706 4.260 0.446 RESID 13 (C): CA 56.393 56.393 61.794 -5.401 RESID 13 (C): CB 43.530 43.530 26.545 16.985 RESID 13 (C): H 8.174 8.174 7.787 0.387 RESID 14 (G): N 111.655 111.655 109.229 2.426 RESID 14 (G): CA 44.357 44.357 44.603 -0.247 RESID 14 (G): H 8.595 8.595 7.931 0.664 RESID 15 (R): N 119.859 119.859 119.341 0.518 RESID 15 (R): HA 3.807 3.807 4.092 -0.285 RESID 15 (R): CA 60.024 60.024 59.709 0.315 RESID 15 (R): CB 30.106 30.106 30.208 -0.102 RESID 15 (R): H 8.603 8.603 8.843 -0.240 RESID 16 (W): N 118.804 118.804 122.090 -3.286 RESID 16 (W): HA 4.409 4.409 4.446 -0.037 RESID 16 (W): CA 62.774 62.774 60.794 1.980 RESID 16 (W): CB 28.631 28.631 28.972 -0.341 RESID 16 (W): H 8.771 8.771 7.684 1.087 RESID 17 (C): N 118.922 118.922 119.303 -0.381 RESID 17 (C): HA 4.434 4.434 3.948 0.486 RESID 17 (C): CA 59.097 59.097 62.338 -3.241 RESID 17 (C): CB 38.378 38.378 25.890 12.488 RESID 17 (C): H 9.036 9.036 8.854 0.182 RESID 18 (R): N 122.086 122.086 120.881 1.205 RESID 18 (R): HA 3.945 3.945 3.923 0.022 RESID 18 (R): CA 59.951 59.951 60.271 -0.320 RESID 18 (R): CB 29.969 29.969 29.980 -0.011 RESID 18 (R): H 8.843 8.843 8.830 0.013 RESID 19 (D): N 116.226 116.226 116.527 -0.301 RESID 19 (D): HA 4.433 4.433 4.564 -0.131 RESID 19 (D): CA 55.196 55.196 56.198 -1.002 RESID 19 (D): CB 40.879 40.879 41.253 -0.374 RESID 19 (D): H 7.696 7.696 8.413 -0.717 RESID 20 (H): N 113.726 113.726 117.364 -3.638 RESID 20 (H): HA 4.503 4.503 4.605 -0.102 RESID 20 (H): CA 56.641 56.641 55.913 0.729 RESID 20 (H): CB 28.971 28.971 30.580 -1.609 RESID 20 (H): H 7.545 7.545 8.613 -1.068 RESID 21 (S): N 115.523 115.523 113.149 2.374 RESID 21 (S): HA 4.865 4.865 4.688 0.177 RESID 21 (S): CA 57.689 57.689 57.306 0.383 RESID 21 (S): CB 66.139 66.139 65.463 0.676 RESID 21 (S): H 8.156 8.156 8.403 -0.247 RESID 22 (R): N 125.719 125.719 120.732 4.987 RESID 22 (R): HA 4.402 4.402 4.595 -0.193 RESID 22 (R): CA 56.964 56.964 55.075 1.889 RESID 22 (R): CB 29.771 29.771 29.077 0.694 RESID 22 (R): H 9.179 9.179 8.459 0.720 RESID 23 (C): N 116.539 116.539 119.972 -3.433 RESID 23 (C): HA 4.504 4.504 4.663 -0.159 RESID 23 (C): CA 56.750 56.750 58.866 -2.116 RESID 23 (C): CB 44.086 44.086 25.765 18.321 RESID 23 (C): H 8.354 8.354 8.451 -0.097 N HA C CA CB H RESID 3 (E): -0.358 0.080 ----- -0.678 0.732 -0.162 RESID 4 (R): 1.252 0.225 ----- -1.332 1.278 0.103 RESID 5 (C): -0.443 0.417 ----- -6.891 12.874 -0.439 RESID 6 (C): -4.915 0.243 ----- -5.248 16.737 0.042 RESID 7 (K): 2.977 0.184 ----- -1.342 0.409 0.095 RESID 8 (N): 3.518 -0.009 ----- -0.195 -2.226 0.967 RESID 9 (G): -2.110 ----- ----- -1.428 ----- -0.606 RESID 10 (K): -2.516 0.257 ----- -1.228 -2.260 0.289 RESID 11 (R): 3.651 -0.052 ----- 0.276 -0.579 0.428 RESID 12 (G): -0.096 ----- ----- -0.210 ----- 0.295 RESID 13 (C): -0.242 0.446 ----- -5.401 16.985 0.387 RESID 14 (G): 2.426 ----- ----- -0.247 ----- 0.664 RESID 15 (R): 0.518 -0.285 ----- 0.315 -0.102 -0.240 RESID 16 (W): -3.286 -0.037 ----- 1.980 -0.341 1.087 RESID 17 (C): -0.381 0.486 ----- -3.241 12.488 0.182 RESID 18 (R): 1.205 0.022 ----- -0.320 -0.011 0.013 RESID 19 (D): -0.301 -0.131 ----- -1.002 -0.374 -0.717 RESID 20 (H): -3.638 -0.102 ----- 0.729 -1.609 -1.068 RESID 21 (S): 2.374 0.177 ----- 0.383 0.676 -0.247 RESID 22 (R): 4.987 -0.193 ----- 1.889 0.694 0.720 RESID 23 (C): -3.433 -0.159 ----- -2.116 18.321 -0.097 DATA CS_STAT_INFO N RMS: 2.758 ppm Count: 22 Average Difference: -0.266 +/- 2.809 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 26 Average Difference: -0.121 +/- 0.247 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: 2.491 ppm Count: 22 Average Difference: 1.167 +/- 2.252 ppm DATA CS_STAT_INFO CB RMS: 8.308 ppm Count: 18 Average Difference: -4.094 +/- 7.439 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 22 Average Difference: -0.089 +/- 0.530 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.101 113.101 111.151 1.950 RESID 2 (G): CA 45.400 45.400 46.345 -0.945 RESID 2 (G): H 8.729 8.729 8.681 0.048 RESID 3 (E): N 121.656 121.656 122.516 -0.860 RESID 3 (E): HA 4.115 4.115 3.831 0.284 RESID 3 (E): CA 58.528 58.528 59.300 -0.772 RESID 3 (E): CB 29.582 29.582 28.638 0.944 RESID 3 (E): H 8.866 8.866 8.556 0.310 RESID 4 (R): N 121.188 121.188 120.387 0.801 RESID 4 (R): HA 4.345 4.345 4.093 0.252 RESID 4 (R): CA 56.846 56.846 58.555 -1.709 RESID 4 (R): CB 30.275 30.275 29.167 1.108 RESID 4 (R): H 8.778 8.778 8.630 0.148 RESID 5 (C): N 118.492 118.492 117.980 0.512 RESID 5 (C): HA 4.793 4.793 4.322 0.471 RESID 5 (C): CA 56.003 56.003 62.601 -6.598 RESID 5 (C): CB 39.191 39.191 26.440 12.751 RESID 5 (C): H 8.483 8.483 8.909 -0.426 RESID 6 (C): N 114.976 114.976 120.379 -5.403 RESID 6 (C): HA 4.506 4.506 4.244 0.262 RESID 6 (C): CA 56.808 56.808 61.542 -4.734 RESID 6 (C): CB 42.915 42.915 25.741 17.174 RESID 6 (C): H 8.506 8.506 8.240 0.266 RESID 7 (K): N 120.758 120.758 118.344 2.414 RESID 7 (K): HA 4.313 4.313 4.071 0.242 RESID 7 (K): CA 56.888 56.888 59.045 -2.157 RESID 7 (K): CB 32.691 32.691 32.236 0.455 RESID 7 (K): H 8.003 8.003 8.526 -0.523 RESID 8 (N): N 118.023 118.023 115.133 2.890 RESID 8 (N): HA 4.809 4.809 4.903 -0.094 RESID 8 (N): CA 53.017 53.017 53.721 -0.704 RESID 8 (N): CB 38.733 38.733 41.018 -2.285 RESID 8 (N): H 8.635 8.635 7.723 0.912 RESID 9 (G): N 108.647 108.647 109.935 -1.288 RESID 9 (G): CA 45.431 45.431 46.861 -1.430 RESID 9 (G): H 8.273 8.273 8.577 -0.304 RESID 10 (K): N 121.969 121.969 124.700 -2.731 RESID 10 (K): HA 4.285 4.285 4.047 0.238 RESID 10 (K): CA 57.307 57.307 58.035 -0.728 RESID 10 (K): CB 30.004 30.004 31.782 -1.778 RESID 10 (K): H 8.595 8.595 8.493 0.102 RESID 11 (R): N 119.937 119.937 117.367 2.570 RESID 11 (R): HA 4.270 4.270 4.336 -0.066 RESID 11 (R): CA 57.382 57.382 57.036 0.346 RESID 11 (R): CB 30.037 30.037 30.519 -0.482 RESID 11 (R): H 8.377 8.377 7.917 0.460 RESID 12 (G): N 107.866 107.866 106.088 1.778 RESID 12 (G): CA 45.191 45.191 44.922 0.269 RESID 12 (G): H 8.045 8.045 7.810 0.235 RESID 13 (C): N 118.687 118.687 121.661 -2.974 RESID 13 (C): HA 4.706 4.706 4.240 0.466 RESID 13 (C): CA 56.393 56.393 60.515 -4.122 RESID 13 (C): CB 43.530 43.530 24.386 19.144 RESID 13 (C): H 8.174 8.174 7.637 0.537 RESID 14 (G): N 111.655 111.655 113.129 -1.474 RESID 14 (G): CA 44.357 44.357 45.111 -0.754 RESID 14 (G): H 8.595 8.595 7.681 0.914 RESID 15 (R): N 119.859 119.859 121.099 -1.240 RESID 15 (R): HA 3.807 3.807 4.105 -0.298 RESID 15 (R): CA 60.024 60.024 59.183 0.841 RESID 15 (R): CB 30.106 30.106 30.234 -0.128 RESID 15 (R): H 8.603 8.603 8.783 -0.180 RESID 16 (W): N 118.804 118.804 119.738 -0.934 RESID 16 (W): HA 4.409 4.409 4.445 -0.036 RESID 16 (W): CA 62.774 62.774 61.067 1.707 RESID 16 (W): CB 28.631 28.631 29.220 -0.589 RESID 16 (W): H 8.771 8.771 8.072 0.699 RESID 17 (C): N 118.922 118.922 119.594 -0.672 RESID 17 (C): HA 4.434 4.434 3.890 0.544 RESID 17 (C): CA 59.097 59.097 62.600 -3.503 RESID 17 (C): CB 38.378 38.378 25.922 12.456 RESID 17 (C): H 9.036 9.036 8.906 0.130 RESID 18 (R): N 122.086 122.086 120.389 1.697 RESID 18 (R): HA 3.945 3.945 3.963 -0.018 RESID 18 (R): CA 59.951 59.951 59.768 0.183 RESID 18 (R): CB 29.969 29.969 30.182 -0.213 RESID 18 (R): H 8.843 8.843 8.666 0.177 RESID 19 (D): N 116.226 116.226 114.778 1.448 RESID 19 (D): HA 4.433 4.433 4.579 -0.146 RESID 19 (D): CA 55.196 55.196 55.907 -0.711 RESID 19 (D): CB 40.879 40.879 41.689 -0.810 RESID 19 (D): H 7.696 7.696 7.772 -0.076 RESID 20 (H): N 113.726 113.726 116.700 -2.974 RESID 20 (H): HA 4.503 4.503 4.532 -0.029 RESID 20 (H): CA 56.641 56.641 56.598 0.043 RESID 20 (H): CB 28.971 28.971 30.696 -1.725 RESID 20 (H): H 7.545 7.545 8.401 -0.856 RESID 21 (S): N 115.523 115.523 114.233 1.290 RESID 21 (S): HA 4.865 4.865 4.585 0.280 RESID 21 (S): CA 57.689 57.689 56.914 0.775 RESID 21 (S): CB 66.139 66.139 63.708 2.431 RESID 21 (S): H 8.156 8.156 8.291 -0.135 RESID 22 (R): N 125.719 125.719 127.221 -1.502 RESID 22 (R): HA 4.402 4.402 4.288 0.114 RESID 22 (R): CA 56.964 56.964 57.237 -0.273 RESID 22 (R): CB 29.771 29.771 27.568 2.203 RESID 22 (R): H 9.179 9.179 8.936 0.243 RESID 23 (C): N 116.539 116.539 117.852 -1.313 RESID 23 (C): HA 4.504 4.504 4.654 -0.149 RESID 23 (C): CA 56.750 56.750 59.306 -2.555 RESID 23 (C): CB 44.086 44.086 29.105 14.981 RESID 23 (C): H 8.354 8.354 8.926 -0.572 N HA C CA CB H RESID 3 (E): -0.860 0.284 ----- -0.772 0.944 0.310 RESID 4 (R): 0.801 0.252 ----- -1.709 1.108 0.148 RESID 5 (C): 0.512 0.471 ----- -6.598 12.751 -0.426 RESID 6 (C): -5.403 0.262 ----- -4.734 17.174 0.266 RESID 7 (K): 2.414 0.242 ----- -2.157 0.455 -0.523 RESID 8 (N): 2.890 -0.094 ----- -0.704 -2.285 0.912 RESID 9 (G): -1.288 ----- ----- -1.430 ----- -0.304 RESID 10 (K): -2.731 0.238 ----- -0.728 -1.778 0.102 RESID 11 (R): 2.570 -0.066 ----- 0.346 -0.482 0.460 RESID 12 (G): 1.778 ----- ----- 0.269 ----- 0.235 RESID 13 (C): -2.974 0.466 ----- -4.122 19.144 0.537 RESID 14 (G): -1.474 ----- ----- -0.754 ----- 0.914 RESID 15 (R): -1.240 -0.298 ----- 0.841 -0.128 -0.180 RESID 16 (W): -0.934 -0.036 ----- 1.707 -0.589 0.699 RESID 17 (C): -0.672 0.544 ----- -3.503 12.456 0.130 RESID 18 (R): 1.697 -0.018 ----- 0.183 -0.213 0.177 RESID 19 (D): 1.448 -0.146 ----- -0.711 -0.810 -0.076 RESID 20 (H): -2.974 -0.029 ----- 0.043 -1.725 -0.856 RESID 21 (S): 1.290 0.280 ----- 0.775 2.431 -0.135 RESID 22 (R): -1.502 0.114 ----- -0.273 2.203 0.243 RESID 23 (C): -1.313 -0.149 ----- -2.555 14.981 -0.572 DATA CS_STAT_INFO N RMS: 2.143 ppm Count: 22 Average Difference: 0.273 +/- 2.176 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 26 Average Difference: -0.078 +/- 0.290 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: 2.330 ppm Count: 22 Average Difference: 1.251 +/- 2.012 ppm DATA CS_STAT_INFO CB RMS: 8.264 ppm Count: 18 Average Difference: -4.202 +/- 7.322 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 22 Average Difference: -0.096 +/- 0.462 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.101 113.101 110.494 2.607 RESID 2 (G): CA 45.400 45.400 45.521 -0.121 RESID 2 (G): H 8.729 8.729 8.423 0.306 RESID 3 (E): N 121.656 121.656 121.769 -0.113 RESID 3 (E): HA 4.115 4.115 3.977 0.138 RESID 3 (E): CA 58.528 58.528 58.791 -0.263 RESID 3 (E): CB 29.582 29.582 28.928 0.654 RESID 3 (E): H 8.866 8.866 8.944 -0.078 RESID 4 (R): N 121.188 121.188 120.179 1.009 RESID 4 (R): HA 4.345 4.345 4.093 0.252 RESID 4 (R): CA 56.846 56.846 58.428 -1.582 RESID 4 (R): CB 30.275 30.275 28.913 1.362 RESID 4 (R): H 8.778 8.778 8.634 0.144 RESID 5 (C): N 118.492 118.492 118.468 0.024 RESID 5 (C): HA 4.793 4.793 4.259 0.534 RESID 5 (C): CA 56.003 56.003 62.826 -6.823 RESID 5 (C): CB 39.191 39.191 26.286 12.905 RESID 5 (C): H 8.483 8.483 8.551 -0.068 RESID 6 (C): N 114.976 114.976 119.307 -4.331 RESID 6 (C): HA 4.506 4.506 4.205 0.301 RESID 6 (C): CA 56.808 56.808 61.614 -4.806 RESID 6 (C): CB 42.915 42.915 25.931 16.984 RESID 6 (C): H 8.506 8.506 8.485 0.021 RESID 7 (K): N 120.758 120.758 117.756 3.002 RESID 7 (K): HA 4.313 4.313 4.050 0.263 RESID 7 (K): CA 56.888 56.888 58.719 -1.831 RESID 7 (K): CB 32.691 32.691 32.239 0.453 RESID 7 (K): H 8.003 8.003 8.213 -0.210 RESID 8 (N): N 118.023 118.023 115.039 2.984 RESID 8 (N): HA 4.809 4.809 4.881 -0.072 RESID 8 (N): CA 53.017 53.017 53.359 -0.342 RESID 8 (N): CB 38.733 38.733 41.602 -2.869 RESID 8 (N): H 8.635 8.635 7.610 1.025 RESID 9 (G): N 108.647 108.647 110.817 -2.170 RESID 9 (G): CA 45.431 45.431 46.850 -1.419 RESID 9 (G): H 8.273 8.273 8.735 -0.462 RESID 10 (K): N 121.969 121.969 124.499 -2.530 RESID 10 (K): HA 4.285 4.285 4.083 0.202 RESID 10 (K): CA 57.307 57.307 58.136 -0.829 RESID 10 (K): CB 30.004 30.004 32.020 -2.017 RESID 10 (K): H 8.595 8.595 8.391 0.204 RESID 11 (R): N 119.937 119.937 116.530 3.407 RESID 11 (R): HA 4.270 4.270 4.318 -0.048 RESID 11 (R): CA 57.382 57.382 57.307 0.075 RESID 11 (R): CB 30.037 30.037 30.600 -0.563 RESID 11 (R): H 8.377 8.377 8.021 0.356 RESID 12 (G): N 107.866 107.866 106.622 1.244 RESID 12 (G): CA 45.191 45.191 44.922 0.269 RESID 12 (G): H 8.045 8.045 7.981 0.064 RESID 13 (C): N 118.687 118.687 119.675 -0.988 RESID 13 (C): HA 4.706 4.706 4.354 0.352 RESID 13 (C): CA 56.393 56.393 61.151 -4.758 RESID 13 (C): CB 43.530 43.530 26.103 17.427 RESID 13 (C): H 8.174 8.174 7.970 0.204 RESID 14 (G): N 111.655 111.655 111.182 0.473 RESID 14 (G): CA 44.357 44.357 44.677 -0.320 RESID 14 (G): H 8.595 8.595 7.704 0.891 RESID 15 (R): N 119.859 119.859 119.606 0.253 RESID 15 (R): HA 3.807 3.807 4.157 -0.350 RESID 15 (R): CA 60.024 60.024 60.044 -0.020 RESID 15 (R): CB 30.106 30.106 30.253 -0.147 RESID 15 (R): H 8.603 8.603 8.870 -0.267 RESID 16 (W): N 118.804 118.804 120.577 -1.773 RESID 16 (W): HA 4.409 4.409 4.424 -0.015 RESID 16 (W): CA 62.774 62.774 60.782 1.992 RESID 16 (W): CB 28.631 28.631 29.132 -0.501 RESID 16 (W): H 8.771 8.771 7.682 1.089 RESID 17 (C): N 118.922 118.922 120.114 -1.192 RESID 17 (C): HA 4.434 4.434 4.198 0.236 RESID 17 (C): CA 59.097 59.097 60.938 -1.841 RESID 17 (C): CB 38.378 38.378 25.671 12.707 RESID 17 (C): H 9.036 9.036 8.866 0.170 RESID 18 (R): N 122.086 122.086 120.866 1.220 RESID 18 (R): HA 3.945 3.945 4.007 -0.062 RESID 18 (R): CA 59.951 59.951 59.560 0.391 RESID 18 (R): CB 29.969 29.969 29.998 -0.029 RESID 18 (R): H 8.843 8.843 8.842 0.001 RESID 19 (D): N 116.226 116.226 116.308 -0.082 RESID 19 (D): HA 4.433 4.433 4.548 -0.115 RESID 19 (D): CA 55.196 55.196 55.865 -0.669 RESID 19 (D): CB 40.879 40.879 42.026 -1.147 RESID 19 (D): H 7.696 7.696 8.140 -0.444 RESID 20 (H): N 113.726 113.726 115.746 -2.020 RESID 20 (H): HA 4.503 4.503 4.530 -0.027 RESID 20 (H): CA 56.641 56.641 56.160 0.481 RESID 20 (H): CB 28.971 28.971 30.576 -1.605 RESID 20 (H): H 7.545 7.545 8.496 -0.951 RESID 21 (S): N 115.523 115.523 114.560 0.963 RESID 21 (S): HA 4.865 4.865 4.737 0.128 RESID 21 (S): CA 57.689 57.689 57.829 -0.140 RESID 21 (S): CB 66.139 66.139 65.281 0.858 RESID 21 (S): H 8.156 8.156 8.655 -0.499 RESID 22 (R): N 125.719 125.719 124.868 0.851 RESID 22 (R): HA 4.402 4.402 4.433 -0.031 RESID 22 (R): CA 56.964 56.964 56.038 0.926 RESID 22 (R): CB 29.771 29.771 28.361 1.410 RESID 22 (R): H 9.179 9.179 8.746 0.433 RESID 23 (C): N 116.539 116.539 119.616 -3.077 RESID 23 (C): HA 4.504 4.504 4.659 -0.155 RESID 23 (C): CA 56.750 56.750 59.188 -2.438 RESID 23 (C): CB 44.086 44.086 27.166 16.919 RESID 23 (C): H 8.354 8.354 8.165 0.189 N HA C CA CB H RESID 3 (E): -0.113 0.138 ----- -0.263 0.654 -0.078 RESID 4 (R): 1.009 0.252 ----- -1.582 1.362 0.144 RESID 5 (C): 0.024 0.534 ----- -6.823 12.905 -0.068 RESID 6 (C): -4.331 0.301 ----- -4.806 16.984 0.021 RESID 7 (K): 3.002 0.263 ----- -1.831 0.453 -0.210 RESID 8 (N): 2.984 -0.072 ----- -0.342 -2.869 1.025 RESID 9 (G): -2.170 ----- ----- -1.419 ----- -0.462 RESID 10 (K): -2.530 0.202 ----- -0.829 -2.017 0.204 RESID 11 (R): 3.407 -0.048 ----- 0.075 -0.563 0.356 RESID 12 (G): 1.244 ----- ----- 0.269 ----- 0.064 RESID 13 (C): -0.988 0.352 ----- -4.758 17.427 0.204 RESID 14 (G): 0.473 ----- ----- -0.320 ----- 0.891 RESID 15 (R): 0.253 -0.350 ----- -0.020 -0.147 -0.267 RESID 16 (W): -1.773 -0.015 ----- 1.992 -0.501 1.089 RESID 17 (C): -1.192 0.236 ----- -1.841 12.707 0.170 RESID 18 (R): 1.220 -0.062 ----- 0.391 -0.029 0.001 RESID 19 (D): -0.082 -0.115 ----- -0.669 -1.147 -0.444 RESID 20 (H): -2.020 -0.027 ----- 0.481 -1.605 -0.951 RESID 21 (S): 0.963 0.128 ----- -0.140 0.858 -0.499 RESID 22 (R): 0.851 -0.031 ----- 0.926 1.410 0.433 RESID 23 (C): -3.077 -0.155 ----- -2.438 16.919 0.189 DATA CS_STAT_INFO N RMS: 2.037 ppm Count: 22 Average Difference: 0.011 +/- 2.085 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 26 Average Difference: -0.074 +/- 0.264 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: 2.299 ppm Count: 22 Average Difference: 1.094 +/- 2.069 ppm DATA CS_STAT_INFO CB RMS: 8.261 ppm Count: 18 Average Difference: -4.045 +/- 7.412 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 22 Average Difference: -0.096 +/- 0.493 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.101 113.101 111.546 1.555 RESID 2 (G): CA 45.400 45.400 45.817 -0.417 RESID 2 (G): H 8.729 8.729 8.476 0.253 RESID 3 (E): N 121.656 121.656 119.875 1.781 RESID 3 (E): HA 4.115 4.115 4.201 -0.086 RESID 3 (E): CA 58.528 58.528 58.743 -0.215 RESID 3 (E): CB 29.582 29.582 29.259 0.324 RESID 3 (E): H 8.866 8.866 8.853 0.013 RESID 4 (R): N 121.188 121.188 118.922 2.266 RESID 4 (R): HA 4.345 4.345 4.082 0.263 RESID 4 (R): CA 56.846 56.846 58.134 -1.288 RESID 4 (R): CB 30.275 30.275 28.727 1.548 RESID 4 (R): H 8.778 8.778 8.943 -0.165 RESID 5 (C): N 118.492 118.492 119.597 -1.105 RESID 5 (C): HA 4.793 4.793 4.206 0.587 RESID 5 (C): CA 56.003 56.003 62.983 -6.980 RESID 5 (C): CB 39.191 39.191 26.117 13.074 RESID 5 (C): H 8.483 8.483 7.889 0.594 RESID 6 (C): N 114.976 114.976 119.266 -4.290 RESID 6 (C): HA 4.506 4.506 4.237 0.269 RESID 6 (C): CA 56.808 56.808 62.005 -5.197 RESID 6 (C): CB 42.915 42.915 26.317 16.598 RESID 6 (C): H 8.506 8.506 8.550 -0.044 RESID 7 (K): N 120.758 120.758 117.879 2.879 RESID 7 (K): HA 4.313 4.313 4.076 0.237 RESID 7 (K): CA 56.888 56.888 58.559 -1.671 RESID 7 (K): CB 32.691 32.691 32.313 0.378 RESID 7 (K): H 8.003 8.003 8.104 -0.101 RESID 8 (N): N 118.023 118.023 114.623 3.400 RESID 8 (N): HA 4.809 4.809 4.802 0.007 RESID 8 (N): CA 53.017 53.017 53.420 -0.404 RESID 8 (N): CB 38.733 38.733 40.666 -1.933 RESID 8 (N): H 8.635 8.635 7.661 0.974 RESID 9 (G): N 108.647 108.647 109.898 -1.251 RESID 9 (G): CA 45.431 45.431 46.876 -1.445 RESID 9 (G): H 8.273 8.273 8.672 -0.399 RESID 10 (K): N 121.969 121.969 124.826 -2.857 RESID 10 (K): HA 4.285 4.285 4.007 0.278 RESID 10 (K): CA 57.307 57.307 58.468 -1.161 RESID 10 (K): CB 30.004 30.004 31.809 -1.805 RESID 10 (K): H 8.595 8.595 8.395 0.200 RESID 11 (R): N 119.937 119.937 116.236 3.701 RESID 11 (R): HA 4.270 4.270 4.302 -0.032 RESID 11 (R): CA 57.382 57.382 57.249 0.133 RESID 11 (R): CB 30.037 30.037 30.507 -0.470 RESID 11 (R): H 8.377 8.377 7.756 0.621 RESID 12 (G): N 107.866 107.866 106.568 1.298 RESID 12 (G): CA 45.191 45.191 45.220 -0.029 RESID 12 (G): H 8.045 8.045 7.718 0.327 RESID 13 (C): N 118.687 118.687 119.115 -0.428 RESID 13 (C): HA 4.706 4.706 4.278 0.428 RESID 13 (C): CA 56.393 56.393 60.885 -4.492 RESID 13 (C): CB 43.530 43.530 25.484 18.046 RESID 13 (C): H 8.174 8.174 7.614 0.560 RESID 14 (G): N 111.655 111.655 112.319 -0.664 RESID 14 (G): CA 44.357 44.357 44.840 -0.483 RESID 14 (G): H 8.595 8.595 7.739 0.856 RESID 15 (R): N 119.859 119.859 120.516 -0.657 RESID 15 (R): HA 3.807 3.807 4.044 -0.237 RESID 15 (R): CA 60.024 60.024 59.126 0.898 RESID 15 (R): CB 30.106 30.106 30.372 -0.266 RESID 15 (R): H 8.603 8.603 8.805 -0.202 RESID 16 (W): N 118.804 118.804 121.917 -3.113 RESID 16 (W): HA 4.409 4.409 4.475 -0.066 RESID 16 (W): CA 62.774 62.774 61.361 1.413 RESID 16 (W): CB 28.631 28.631 29.271 -0.640 RESID 16 (W): H 8.771 8.771 8.108 0.663 RESID 17 (C): N 118.922 118.922 119.777 -0.855 RESID 17 (C): HA 4.434 4.434 4.257 0.177 RESID 17 (C): CA 59.097 59.097 60.571 -1.474 RESID 17 (C): CB 38.378 38.378 25.732 12.646 RESID 17 (C): H 9.036 9.036 8.874 0.162 RESID 18 (R): N 122.086 122.086 120.701 1.385 RESID 18 (R): HA 3.945 3.945 4.005 -0.060 RESID 18 (R): CA 59.951 59.951 59.552 0.399 RESID 18 (R): CB 29.969 29.969 30.078 -0.109 RESID 18 (R): H 8.843 8.843 8.716 0.127 RESID 19 (D): N 116.226 116.226 116.162 0.064 RESID 19 (D): HA 4.433 4.433 4.546 -0.113 RESID 19 (D): CA 55.196 55.196 55.747 -0.551 RESID 19 (D): CB 40.879 40.879 42.077 -1.198 RESID 19 (D): H 7.696 7.696 8.223 -0.527 RESID 20 (H): N 113.726 113.726 116.559 -2.833 RESID 20 (H): HA 4.503 4.503 4.566 -0.063 RESID 20 (H): CA 56.641 56.641 55.957 0.684 RESID 20 (H): CB 28.971 28.971 30.410 -1.439 RESID 20 (H): H 7.545 7.545 8.743 -1.198 RESID 21 (S): N 115.523 115.523 114.634 0.889 RESID 21 (S): HA 4.865 4.865 4.734 0.131 RESID 21 (S): CA 57.689 57.689 57.263 0.426 RESID 21 (S): CB 66.139 66.139 65.765 0.374 RESID 21 (S): H 8.156 8.156 8.318 -0.162 RESID 22 (R): N 125.719 125.719 121.502 4.217 RESID 22 (R): HA 4.402 4.402 4.532 -0.130 RESID 22 (R): CA 56.964 56.964 56.066 0.898 RESID 22 (R): CB 29.771 29.771 30.142 -0.371 RESID 22 (R): H 9.179 9.179 8.481 0.698 RESID 23 (C): N 116.539 116.539 119.041 -2.502 RESID 23 (C): HA 4.504 4.504 4.716 -0.212 RESID 23 (C): CA 56.750 56.750 58.849 -2.099 RESID 23 (C): CB 44.086 44.086 26.307 17.779 RESID 23 (C): H 8.354 8.354 8.639 -0.285 N HA C CA CB H RESID 3 (E): 1.781 -0.086 ----- -0.215 0.324 0.013 RESID 4 (R): 2.266 0.263 ----- -1.288 1.548 -0.165 RESID 5 (C): -1.105 0.587 ----- -6.980 13.074 0.594 RESID 6 (C): -4.290 0.269 ----- -5.197 16.598 -0.044 RESID 7 (K): 2.879 0.237 ----- -1.671 0.378 -0.101 RESID 8 (N): 3.400 0.007 ----- -0.404 -1.933 0.974 RESID 9 (G): -1.251 ----- ----- -1.445 ----- -0.399 RESID 10 (K): -2.857 0.278 ----- -1.161 -1.805 0.200 RESID 11 (R): 3.701 -0.032 ----- 0.133 -0.470 0.621 RESID 12 (G): 1.298 ----- ----- -0.029 ----- 0.327 RESID 13 (C): -0.428 0.428 ----- -4.492 18.046 0.560 RESID 14 (G): -0.664 ----- ----- -0.483 ----- 0.856 RESID 15 (R): -0.657 -0.237 ----- 0.898 -0.266 -0.202 RESID 16 (W): -3.113 -0.066 ----- 1.413 -0.640 0.663 RESID 17 (C): -0.855 0.177 ----- -1.474 12.646 0.162 RESID 18 (R): 1.385 -0.060 ----- 0.399 -0.109 0.127 RESID 19 (D): 0.064 -0.113 ----- -0.551 -1.198 -0.527 RESID 20 (H): -2.833 -0.063 ----- 0.684 -1.439 -1.198 RESID 21 (S): 0.889 0.131 ----- 0.426 0.374 -0.162 RESID 22 (R): 4.217 -0.130 ----- 0.898 -0.371 0.698 RESID 23 (C): -2.502 -0.212 ----- -2.099 17.779 -0.285 DATA CS_STAT_INFO N RMS: 2.351 ppm Count: 22 Average Difference: -0.131 +/- 2.402 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 26 Average Difference: -0.035 +/- 0.306 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: 2.294 ppm Count: 22 Average Difference: 1.048 +/- 2.088 ppm DATA CS_STAT_INFO CB RMS: 8.374 ppm Count: 18 Average Difference: -4.030 +/- 7.554 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 22 Average Difference: -0.135 +/- 0.515 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.101 113.101 110.037 3.064 RESID 2 (G): CA 45.400 45.400 46.778 -1.378 RESID 2 (G): H 8.729 8.729 8.198 0.531 RESID 3 (E): N 121.656 121.656 121.001 0.655 RESID 3 (E): HA 4.115 4.115 3.920 0.195 RESID 3 (E): CA 58.528 58.528 59.614 -1.087 RESID 3 (E): CB 29.582 29.582 29.126 0.456 RESID 3 (E): H 8.866 8.866 8.613 0.253 RESID 4 (R): N 121.188 121.188 118.751 2.437 RESID 4 (R): HA 4.345 4.345 4.136 0.209 RESID 4 (R): CA 56.846 56.846 57.272 -0.426 RESID 4 (R): CB 30.275 30.275 28.648 1.627 RESID 4 (R): H 8.778 8.778 8.813 -0.035 RESID 5 (C): N 118.492 118.492 120.312 -1.820 RESID 5 (C): HA 4.793 4.793 4.255 0.538 RESID 5 (C): CA 56.003 56.003 63.356 -7.353 RESID 5 (C): CB 39.191 39.191 26.127 13.064 RESID 5 (C): H 8.483 8.483 8.905 -0.422 RESID 6 (C): N 114.976 114.976 119.258 -4.282 RESID 6 (C): HA 4.506 4.506 4.226 0.280 RESID 6 (C): CA 56.808 56.808 62.155 -5.347 RESID 6 (C): CB 42.915 42.915 26.204 16.711 RESID 6 (C): H 8.506 8.506 8.659 -0.153 RESID 7 (K): N 120.758 120.758 117.689 3.069 RESID 7 (K): HA 4.313 4.313 4.147 0.166 RESID 7 (K): CA 56.888 56.888 58.282 -1.394 RESID 7 (K): CB 32.691 32.691 32.267 0.423 RESID 7 (K): H 8.003 8.003 7.651 0.352 RESID 8 (N): N 118.023 118.023 114.828 3.195 RESID 8 (N): HA 4.809 4.809 4.777 0.032 RESID 8 (N): CA 53.017 53.017 53.339 -0.322 RESID 8 (N): CB 38.733 38.733 40.752 -2.019 RESID 8 (N): H 8.635 8.635 7.801 0.834 RESID 9 (G): N 108.647 108.647 110.430 -1.783 RESID 9 (G): CA 45.431 45.431 46.569 -1.138 RESID 9 (G): H 8.273 8.273 8.891 -0.618 RESID 10 (K): N 121.969 121.969 124.467 -2.498 RESID 10 (K): HA 4.285 4.285 4.054 0.231 RESID 10 (K): CA 57.307 57.307 58.316 -1.009 RESID 10 (K): CB 30.004 30.004 32.114 -2.110 RESID 10 (K): H 8.595 8.595 8.311 0.284 RESID 11 (R): N 119.937 119.937 115.670 4.267 RESID 11 (R): HA 4.270 4.270 4.279 -0.009 RESID 11 (R): CA 57.382 57.382 57.731 -0.349 RESID 11 (R): CB 30.037 30.037 30.514 -0.477 RESID 11 (R): H 8.377 8.377 7.653 0.724 RESID 12 (G): N 107.866 107.866 106.754 1.112 RESID 12 (G): CA 45.191 45.191 45.384 -0.193 RESID 12 (G): H 8.045 8.045 7.536 0.509 RESID 13 (C): N 118.687 118.687 118.962 -0.275 RESID 13 (C): HA 4.706 4.706 4.239 0.467 RESID 13 (C): CA 56.393 56.393 61.150 -4.757 RESID 13 (C): CB 43.530 43.530 25.695 17.835 RESID 13 (C): H 8.174 8.174 7.812 0.362 RESID 14 (G): N 111.655 111.655 113.667 -2.012 RESID 14 (G): CA 44.357 44.357 44.683 -0.326 RESID 14 (G): H 8.595 8.595 7.685 0.910 RESID 15 (R): N 119.859 119.859 120.834 -0.975 RESID 15 (R): HA 3.807 3.807 4.102 -0.295 RESID 15 (R): CA 60.024 60.024 60.205 -0.181 RESID 15 (R): CB 30.106 30.106 30.209 -0.103 RESID 15 (R): H 8.603 8.603 8.886 -0.283 RESID 16 (W): N 118.804 118.804 119.832 -1.028 RESID 16 (W): HA 4.409 4.409 4.459 -0.050 RESID 16 (W): CA 62.774 62.774 60.623 2.151 RESID 16 (W): CB 28.631 28.631 28.956 -0.325 RESID 16 (W): H 8.771 8.771 7.809 0.962 RESID 17 (C): N 118.922 118.922 119.513 -0.591 RESID 17 (C): HA 4.434 4.434 4.283 0.151 RESID 17 (C): CA 59.097 59.097 60.713 -1.616 RESID 17 (C): CB 38.378 38.378 25.707 12.671 RESID 17 (C): H 9.036 9.036 8.838 0.198 RESID 18 (R): N 122.086 122.086 120.460 1.626 RESID 18 (R): HA 3.945 3.945 4.041 -0.096 RESID 18 (R): CA 59.951 59.951 59.550 0.401 RESID 18 (R): CB 29.969 29.969 30.162 -0.193 RESID 18 (R): H 8.843 8.843 8.766 0.077 RESID 19 (D): N 116.226 116.226 116.202 0.024 RESID 19 (D): HA 4.433 4.433 4.570 -0.137 RESID 19 (D): CA 55.196 55.196 55.742 -0.546 RESID 19 (D): CB 40.879 40.879 42.092 -1.213 RESID 19 (D): H 7.696 7.696 8.235 -0.539 RESID 20 (H): N 113.726 113.726 116.859 -3.133 RESID 20 (H): HA 4.503 4.503 4.563 -0.060 RESID 20 (H): CA 56.641 56.641 56.487 0.154 RESID 20 (H): CB 28.971 28.971 30.825 -1.854 RESID 20 (H): H 7.545 7.545 8.699 -1.154 RESID 21 (S): N 115.523 115.523 114.042 1.481 RESID 21 (S): HA 4.865 4.865 4.768 0.097 RESID 21 (S): CA 57.689 57.689 57.429 0.260 RESID 21 (S): CB 66.139 66.139 66.086 0.053 RESID 21 (S): H 8.156 8.156 8.307 -0.151 RESID 22 (R): N 125.719 125.719 120.697 5.022 RESID 22 (R): HA 4.402 4.402 4.557 -0.155 RESID 22 (R): CA 56.964 56.964 55.962 1.002 RESID 22 (R): CB 29.771 29.771 29.903 -0.132 RESID 22 (R): H 9.179 9.179 8.482 0.697 RESID 23 (C): N 116.539 116.539 119.055 -2.516 RESID 23 (C): HA 4.504 4.504 4.722 -0.218 RESID 23 (C): CA 56.750 56.750 58.686 -1.936 RESID 23 (C): CB 44.086 44.086 26.239 17.847 RESID 23 (C): H 8.354 8.354 8.532 -0.178 N HA C CA CB H RESID 3 (E): 0.655 0.195 ----- -1.087 0.456 0.253 RESID 4 (R): 2.437 0.209 ----- -0.426 1.627 -0.035 RESID 5 (C): -1.820 0.538 ----- -7.353 13.064 -0.422 RESID 6 (C): -4.282 0.280 ----- -5.347 16.711 -0.153 RESID 7 (K): 3.069 0.166 ----- -1.394 0.423 0.352 RESID 8 (N): 3.195 0.032 ----- -0.322 -2.019 0.834 RESID 9 (G): -1.783 ----- ----- -1.138 ----- -0.618 RESID 10 (K): -2.498 0.231 ----- -1.009 -2.110 0.284 RESID 11 (R): 4.267 -0.009 ----- -0.349 -0.477 0.724 RESID 12 (G): 1.112 ----- ----- -0.193 ----- 0.509 RESID 13 (C): -0.275 0.467 ----- -4.757 17.835 0.362 RESID 14 (G): -2.012 ----- ----- -0.326 ----- 0.910 RESID 15 (R): -0.975 -0.295 ----- -0.181 -0.103 -0.283 RESID 16 (W): -1.028 -0.050 ----- 2.151 -0.325 0.962 RESID 17 (C): -0.591 0.151 ----- -1.616 12.671 0.198 RESID 18 (R): 1.626 -0.096 ----- 0.401 -0.193 0.077 RESID 19 (D): 0.024 -0.137 ----- -0.546 -1.213 -0.539 RESID 20 (H): -3.133 -0.060 ----- 0.154 -1.854 -1.154 RESID 21 (S): 1.481 0.097 ----- 0.260 0.053 -0.151 RESID 22 (R): 5.022 -0.155 ----- 1.002 -0.132 0.697 RESID 23 (C): -2.516 -0.218 ----- -1.936 17.847 -0.178 DATA CS_STAT_INFO N RMS: 2.510 ppm Count: 22 Average Difference: -0.229 +/- 2.558 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 26 Average Difference: -0.121 +/- 0.245 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: 2.391 ppm Count: 22 Average Difference: 1.154 +/- 2.143 ppm DATA CS_STAT_INFO CB RMS: 8.380 ppm Count: 18 Average Difference: -4.015 +/- 7.569 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 22 Average Difference: -0.144 +/- 0.549 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.101 113.101 107.364 5.737 RESID 2 (G): CA 45.400 45.400 45.345 0.055 RESID 2 (G): H 8.729 8.729 8.755 -0.026 RESID 3 (E): N 121.656 121.656 120.839 0.817 RESID 3 (E): HA 4.115 4.115 4.074 0.041 RESID 3 (E): CA 58.528 58.528 58.936 -0.408 RESID 3 (E): CB 29.582 29.582 29.031 0.551 RESID 3 (E): H 8.866 8.866 8.987 -0.121 RESID 4 (R): N 121.188 121.188 118.838 2.350 RESID 4 (R): HA 4.345 4.345 4.179 0.166 RESID 4 (R): CA 56.846 56.846 57.207 -0.361 RESID 4 (R): CB 30.275 30.275 28.742 1.533 RESID 4 (R): H 8.778 8.778 8.292 0.486 RESID 5 (C): N 118.492 118.492 119.870 -1.378 RESID 5 (C): HA 4.793 4.793 4.481 0.312 RESID 5 (C): CA 56.003 56.003 62.894 -6.891 RESID 5 (C): CB 39.191 39.191 26.552 12.639 RESID 5 (C): H 8.483 8.483 8.511 -0.028 RESID 6 (C): N 114.976 114.976 119.137 -4.161 RESID 6 (C): HA 4.506 4.506 4.199 0.307 RESID 6 (C): CA 56.808 56.808 61.973 -5.165 RESID 6 (C): CB 42.915 42.915 25.956 16.959 RESID 6 (C): H 8.506 8.506 8.662 -0.156 RESID 7 (K): N 120.758 120.758 118.451 2.307 RESID 7 (K): HA 4.313 4.313 4.053 0.260 RESID 7 (K): CA 56.888 56.888 59.054 -2.167 RESID 7 (K): CB 32.691 32.691 32.318 0.373 RESID 7 (K): H 8.003 8.003 7.689 0.314 RESID 8 (N): N 118.023 118.023 114.976 3.047 RESID 8 (N): HA 4.809 4.809 4.855 -0.046 RESID 8 (N): CA 53.017 53.017 53.916 -0.899 RESID 8 (N): CB 38.733 38.733 40.986 -2.252 RESID 8 (N): H 8.635 8.635 7.656 0.979 RESID 9 (G): N 108.647 108.647 110.234 -1.587 RESID 9 (G): CA 45.431 45.431 46.969 -1.538 RESID 9 (G): H 8.273 8.273 8.914 -0.641 RESID 10 (K): N 121.969 121.969 124.926 -2.957 RESID 10 (K): HA 4.285 4.285 3.995 0.290 RESID 10 (K): CA 57.307 57.307 58.990 -1.683 RESID 10 (K): CB 30.004 30.004 32.340 -2.337 RESID 10 (K): H 8.595 8.595 8.431 0.164 RESID 11 (R): N 119.937 119.937 116.835 3.102 RESID 11 (R): HA 4.270 4.270 4.213 0.057 RESID 11 (R): CA 57.382 57.382 57.380 0.002 RESID 11 (R): CB 30.037 30.037 30.495 -0.458 RESID 11 (R): H 8.377 8.377 7.997 0.380 RESID 12 (G): N 107.866 107.866 105.019 2.847 RESID 12 (G): CA 45.191 45.191 44.414 0.777 RESID 12 (G): H 8.045 8.045 7.702 0.343 RESID 13 (C): N 118.687 118.687 122.139 -3.452 RESID 13 (C): HA 4.706 4.706 4.683 0.023 RESID 13 (C): CA 56.393 56.393 58.367 -1.974 RESID 13 (C): CB 43.530 43.530 24.858 18.672 RESID 13 (C): H 8.174 8.174 7.656 0.518 RESID 14 (G): N 111.655 111.655 113.320 -1.665 RESID 14 (G): CA 44.357 44.357 44.906 -0.549 RESID 14 (G): H 8.595 8.595 7.664 0.931 RESID 15 (R): N 119.859 119.859 119.714 0.145 RESID 15 (R): HA 3.807 3.807 4.039 -0.232 RESID 15 (R): CA 60.024 60.024 59.226 0.798 RESID 15 (R): CB 30.106 30.106 30.389 -0.283 RESID 15 (R): H 8.603 8.603 8.823 -0.220 RESID 16 (W): N 118.804 118.804 121.984 -3.180 RESID 16 (W): HA 4.409 4.409 4.452 -0.043 RESID 16 (W): CA 62.774 62.774 61.657 1.117 RESID 16 (W): CB 28.631 28.631 29.063 -0.432 RESID 16 (W): H 8.771 8.771 8.129 0.642 RESID 17 (C): N 118.922 118.922 119.496 -0.574 RESID 17 (C): HA 4.434 4.434 4.143 0.291 RESID 17 (C): CA 59.097 59.097 60.851 -1.754 RESID 17 (C): CB 38.378 38.378 26.028 12.350 RESID 17 (C): H 9.036 9.036 8.557 0.479 RESID 18 (R): N 122.086 122.086 120.755 1.331 RESID 18 (R): HA 3.945 3.945 4.029 -0.084 RESID 18 (R): CA 59.951 59.951 59.989 -0.038 RESID 18 (R): CB 29.969 29.969 30.077 -0.108 RESID 18 (R): H 8.843 8.843 8.839 0.004 RESID 19 (D): N 116.226 116.226 117.712 -1.486 RESID 19 (D): HA 4.433 4.433 4.590 -0.157 RESID 19 (D): CA 55.196 55.196 56.043 -0.847 RESID 19 (D): CB 40.879 40.879 41.187 -0.308 RESID 19 (D): H 7.696 7.696 8.341 -0.645 RESID 20 (H): N 113.726 113.726 118.155 -4.429 RESID 20 (H): HA 4.503 4.503 4.427 0.076 RESID 20 (H): CA 56.641 56.641 56.486 0.155 RESID 20 (H): CB 28.971 28.971 30.044 -1.073 RESID 20 (H): H 7.545 7.545 8.782 -1.237 RESID 21 (S): N 115.523 115.523 114.319 1.204 RESID 21 (S): HA 4.865 4.865 4.674 0.191 RESID 21 (S): CA 57.689 57.689 57.763 -0.074 RESID 21 (S): CB 66.139 66.139 65.136 1.003 RESID 21 (S): H 8.156 8.156 8.525 -0.369 RESID 22 (R): N 125.719 125.719 125.980 -0.261 RESID 22 (R): HA 4.402 4.402 4.377 0.025 RESID 22 (R): CA 56.964 56.964 56.236 0.728 RESID 22 (R): CB 29.771 29.771 27.295 2.476 RESID 22 (R): H 9.179 9.179 8.814 0.365 RESID 23 (C): N 116.539 116.539 118.669 -2.130 RESID 23 (C): HA 4.504 4.504 4.715 -0.211 RESID 23 (C): CA 56.750 56.750 58.899 -2.149 RESID 23 (C): CB 44.086 44.086 28.064 16.022 RESID 23 (C): H 8.354 8.354 8.548 -0.194 N HA C CA CB H RESID 3 (E): 0.817 0.041 ----- -0.408 0.551 -0.121 RESID 4 (R): 2.350 0.166 ----- -0.361 1.533 0.486 RESID 5 (C): -1.378 0.312 ----- -6.891 12.639 -0.028 RESID 6 (C): -4.161 0.307 ----- -5.165 16.959 -0.156 RESID 7 (K): 2.307 0.260 ----- -2.167 0.373 0.314 RESID 8 (N): 3.047 -0.046 ----- -0.899 -2.252 0.979 RESID 9 (G): -1.587 ----- ----- -1.538 ----- -0.641 RESID 10 (K): -2.957 0.290 ----- -1.683 -2.337 0.164 RESID 11 (R): 3.102 0.057 ----- 0.002 -0.458 0.380 RESID 12 (G): 2.847 ----- ----- 0.777 ----- 0.343 RESID 13 (C): -3.452 0.023 ----- -1.974 18.672 0.518 RESID 14 (G): -1.665 ----- ----- -0.549 ----- 0.931 RESID 15 (R): 0.145 -0.232 ----- 0.798 -0.283 -0.220 RESID 16 (W): -3.180 -0.043 ----- 1.117 -0.432 0.642 RESID 17 (C): -0.574 0.291 ----- -1.754 12.350 0.479 RESID 18 (R): 1.331 -0.084 ----- -0.038 -0.108 0.004 RESID 19 (D): -1.486 -0.157 ----- -0.847 -0.308 -0.645 RESID 20 (H): -4.429 0.076 ----- 0.155 -1.073 -1.237 RESID 21 (S): 1.204 0.191 ----- -0.074 1.003 -0.369 RESID 22 (R): -0.261 0.025 ----- 0.728 2.476 0.365 RESID 23 (C): -2.130 -0.211 ----- -2.149 16.022 -0.194 DATA CS_STAT_INFO N RMS: 2.669 ppm Count: 22 Average Difference: 0.199 +/- 2.724 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 26 Average Difference: -0.042 +/- 0.252 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: 2.141 ppm Count: 22 Average Difference: 1.039 +/- 1.915 ppm DATA CS_STAT_INFO CB RMS: 8.258 ppm Count: 18 Average Difference: -4.185 +/- 7.325 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 22 Average Difference: -0.089 +/- 0.532 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.101 113.101 107.467 5.634 RESID 2 (G): CA 45.400 45.400 46.076 -0.676 RESID 2 (G): H 8.729 8.729 8.712 0.017 RESID 3 (E): N 121.656 121.656 123.135 -1.479 RESID 3 (E): HA 4.115 4.115 3.888 0.227 RESID 3 (E): CA 58.528 58.528 58.820 -0.292 RESID 3 (E): CB 29.582 29.582 28.643 0.939 RESID 3 (E): H 8.866 8.866 8.706 0.160 RESID 4 (R): N 121.188 121.188 120.031 1.157 RESID 4 (R): HA 4.345 4.345 4.091 0.254 RESID 4 (R): CA 56.846 56.846 58.504 -1.658 RESID 4 (R): CB 30.275 30.275 29.221 1.054 RESID 4 (R): H 8.778 8.778 8.534 0.244 RESID 5 (C): N 118.492 118.492 118.397 0.095 RESID 5 (C): HA 4.793 4.793 4.296 0.497 RESID 5 (C): CA 56.003 56.003 63.057 -7.054 RESID 5 (C): CB 39.191 39.191 26.120 13.071 RESID 5 (C): H 8.483 8.483 8.921 -0.438 RESID 6 (C): N 114.976 114.976 118.258 -3.282 RESID 6 (C): HA 4.506 4.506 4.319 0.187 RESID 6 (C): CA 56.808 56.808 60.622 -3.814 RESID 6 (C): CB 42.915 42.915 26.449 16.466 RESID 6 (C): H 8.506 8.506 7.990 0.516 RESID 7 (K): N 120.758 120.758 118.906 1.852 RESID 7 (K): HA 4.313 4.313 4.072 0.241 RESID 7 (K): CA 56.888 56.888 58.596 -1.708 RESID 7 (K): CB 32.691 32.691 32.483 0.208 RESID 7 (K): H 8.003 8.003 8.125 -0.122 RESID 8 (N): N 118.023 118.023 114.327 3.696 RESID 8 (N): HA 4.809 4.809 4.853 -0.044 RESID 8 (N): CA 53.017 53.017 53.301 -0.284 RESID 8 (N): CB 38.733 38.733 40.277 -1.544 RESID 8 (N): H 8.635 8.635 8.076 0.559 RESID 9 (G): N 108.647 108.647 110.432 -1.785 RESID 9 (G): CA 45.431 45.431 46.799 -1.368 RESID 9 (G): H 8.273 8.273 8.363 -0.090 RESID 10 (K): N 121.969 121.969 124.849 -2.880 RESID 10 (K): HA 4.285 4.285 4.019 0.266 RESID 10 (K): CA 57.307 57.307 58.676 -1.369 RESID 10 (K): CB 30.004 30.004 32.104 -2.100 RESID 10 (K): H 8.595 8.595 8.442 0.153 RESID 11 (R): N 119.937 119.937 116.395 3.542 RESID 11 (R): HA 4.270 4.270 4.330 -0.060 RESID 11 (R): CA 57.382 57.382 57.650 -0.268 RESID 11 (R): CB 30.037 30.037 30.714 -0.677 RESID 11 (R): H 8.377 8.377 7.870 0.507 RESID 12 (G): N 107.866 107.866 107.705 0.161 RESID 12 (G): CA 45.191 45.191 45.477 -0.286 RESID 12 (G): H 8.045 8.045 7.735 0.310 RESID 13 (C): N 118.687 118.687 121.149 -2.462 RESID 13 (C): HA 4.706 4.706 4.354 0.352 RESID 13 (C): CA 56.393 56.393 61.096 -4.703 RESID 13 (C): CB 43.530 43.530 25.188 18.342 RESID 13 (C): H 8.174 8.174 7.988 0.186 RESID 14 (G): N 111.655 111.655 112.818 -1.163 RESID 14 (G): CA 44.357 44.357 45.033 -0.676 RESID 14 (G): H 8.595 8.595 7.727 0.868 RESID 15 (R): N 119.859 119.859 119.976 -0.117 RESID 15 (R): HA 3.807 3.807 4.017 -0.210 RESID 15 (R): CA 60.024 60.024 58.997 1.027 RESID 15 (R): CB 30.106 30.106 30.416 -0.310 RESID 15 (R): H 8.603 8.603 8.800 -0.197 RESID 16 (W): N 118.804 118.804 121.984 -3.180 RESID 16 (W): HA 4.409 4.409 4.429 -0.020 RESID 16 (W): CA 62.774 62.774 60.784 1.990 RESID 16 (W): CB 28.631 28.631 28.937 -0.306 RESID 16 (W): H 8.771 8.771 8.249 0.522 RESID 17 (C): N 118.922 118.922 119.893 -0.971 RESID 17 (C): HA 4.434 4.434 4.023 0.411 RESID 17 (C): CA 59.097 59.097 62.101 -3.004 RESID 17 (C): CB 38.378 38.378 26.229 12.149 RESID 17 (C): H 9.036 9.036 8.218 0.818 RESID 18 (R): N 122.086 122.086 120.095 1.991 RESID 18 (R): HA 3.945 3.945 3.974 -0.029 RESID 18 (R): CA 59.951 59.951 59.804 0.147 RESID 18 (R): CB 29.969 29.969 30.235 -0.266 RESID 18 (R): H 8.843 8.843 8.512 0.331 RESID 19 (D): N 116.226 116.226 114.791 1.435 RESID 19 (D): HA 4.433 4.433 4.570 -0.137 RESID 19 (D): CA 55.196 55.196 55.740 -0.544 RESID 19 (D): CB 40.879 40.879 41.736 -0.856 RESID 19 (D): H 7.696 7.696 8.001 -0.305 RESID 20 (H): N 113.726 113.726 116.573 -2.847 RESID 20 (H): HA 4.503 4.503 4.635 -0.132 RESID 20 (H): CA 56.641 56.641 55.983 0.658 RESID 20 (H): CB 28.971 28.971 31.173 -2.202 RESID 20 (H): H 7.545 7.545 8.380 -0.835 RESID 21 (S): N 115.523 115.523 114.068 1.455 RESID 21 (S): HA 4.865 4.865 4.659 0.206 RESID 21 (S): CA 57.689 57.689 57.727 -0.038 RESID 21 (S): CB 66.139 66.139 64.502 1.637 RESID 21 (S): H 8.156 8.156 8.636 -0.480 RESID 22 (R): N 125.719 125.719 126.003 -0.284 RESID 22 (R): HA 4.402 4.402 4.354 0.048 RESID 22 (R): CA 56.964 56.964 56.897 0.067 RESID 22 (R): CB 29.771 29.771 28.314 1.456 RESID 22 (R): H 9.179 9.179 8.796 0.383 RESID 23 (C): N 116.539 116.539 120.169 -3.630 RESID 23 (C): HA 4.504 4.504 4.793 -0.289 RESID 23 (C): CA 56.750 56.750 58.519 -1.769 RESID 23 (C): CB 44.086 44.086 27.047 17.039 RESID 23 (C): H 8.354 8.354 8.345 0.009 N HA C CA CB H RESID 3 (E): -1.479 0.227 ----- -0.292 0.939 0.160 RESID 4 (R): 1.157 0.254 ----- -1.658 1.054 0.244 RESID 5 (C): 0.095 0.497 ----- -7.054 13.071 -0.438 RESID 6 (C): -3.282 0.187 ----- -3.814 16.466 0.516 RESID 7 (K): 1.852 0.241 ----- -1.708 0.208 -0.122 RESID 8 (N): 3.696 -0.044 ----- -0.284 -1.544 0.559 RESID 9 (G): -1.785 ----- ----- -1.368 ----- -0.090 RESID 10 (K): -2.880 0.266 ----- -1.369 -2.100 0.153 RESID 11 (R): 3.542 -0.060 ----- -0.268 -0.677 0.507 RESID 12 (G): 0.161 ----- ----- -0.286 ----- 0.310 RESID 13 (C): -2.462 0.352 ----- -4.703 18.342 0.186 RESID 14 (G): -1.163 ----- ----- -0.676 ----- 0.868 RESID 15 (R): -0.117 -0.210 ----- 1.027 -0.310 -0.197 RESID 16 (W): -3.180 -0.020 ----- 1.990 -0.306 0.522 RESID 17 (C): -0.971 0.411 ----- -3.004 12.149 0.818 RESID 18 (R): 1.991 -0.029 ----- 0.147 -0.266 0.331 RESID 19 (D): 1.435 -0.137 ----- -0.544 -0.856 -0.305 RESID 20 (H): -2.847 -0.132 ----- 0.658 -2.202 -0.835 RESID 21 (S): 1.455 0.206 ----- -0.038 1.637 -0.480 RESID 22 (R): -0.284 0.048 ----- 0.067 1.456 0.383 RESID 23 (C): -3.630 -0.289 ----- -1.769 17.039 0.009 DATA CS_STAT_INFO N RMS: 2.479 ppm Count: 22 Average Difference: 0.139 +/- 2.533 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 26 Average Difference: -0.089 +/- 0.259 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: 2.286 ppm Count: 22 Average Difference: 1.165 +/- 2.014 ppm DATA CS_STAT_INFO CB RMS: 8.287 ppm Count: 18 Average Difference: -4.117 +/- 7.401 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 22 Average Difference: -0.142 +/- 0.429 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.101 113.101 113.497 -0.396 RESID 2 (G): CA 45.400 45.400 45.485 -0.085 RESID 2 (G): H 8.729 8.729 8.638 0.091 RESID 3 (E): N 121.656 121.656 121.006 0.650 RESID 3 (E): HA 4.115 4.115 4.004 0.111 RESID 3 (E): CA 58.528 58.528 58.808 -0.280 RESID 3 (E): CB 29.582 29.582 29.159 0.423 RESID 3 (E): H 8.866 8.866 8.920 -0.054 RESID 4 (R): N 121.188 121.188 119.509 1.679 RESID 4 (R): HA 4.345 4.345 4.071 0.274 RESID 4 (R): CA 56.846 56.846 58.204 -1.358 RESID 4 (R): CB 30.275 30.275 28.829 1.446 RESID 4 (R): H 8.778 8.778 8.143 0.635 RESID 5 (C): N 118.492 118.492 118.364 0.128 RESID 5 (C): HA 4.793 4.793 4.214 0.579 RESID 5 (C): CA 56.003 56.003 63.393 -7.390 RESID 5 (C): CB 39.191 39.191 26.106 13.085 RESID 5 (C): H 8.483 8.483 8.611 -0.128 RESID 6 (C): N 114.976 114.976 119.203 -4.227 RESID 6 (C): HA 4.506 4.506 4.249 0.257 RESID 6 (C): CA 56.808 56.808 61.001 -4.193 RESID 6 (C): CB 42.915 42.915 25.723 17.192 RESID 6 (C): H 8.506 8.506 8.196 0.310 RESID 7 (K): N 120.758 120.758 119.645 1.113 RESID 7 (K): HA 4.313 4.313 4.038 0.275 RESID 7 (K): CA 56.888 56.888 58.658 -1.770 RESID 7 (K): CB 32.691 32.691 32.121 0.570 RESID 7 (K): H 8.003 8.003 8.000 0.003 RESID 8 (N): N 118.023 118.023 114.403 3.620 RESID 8 (N): HA 4.809 4.809 4.821 -0.012 RESID 8 (N): CA 53.017 53.017 53.179 -0.162 RESID 8 (N): CB 38.733 38.733 40.683 -1.950 RESID 8 (N): H 8.635 8.635 7.696 0.939 RESID 9 (G): N 108.647 108.647 110.166 -1.519 RESID 9 (G): CA 45.431 45.431 46.797 -1.366 RESID 9 (G): H 8.273 8.273 8.485 -0.212 RESID 10 (K): N 121.969 121.969 124.144 -2.175 RESID 10 (K): HA 4.285 4.285 4.036 0.249 RESID 10 (K): CA 57.307 57.307 58.254 -0.947 RESID 10 (K): CB 30.004 30.004 32.117 -2.113 RESID 10 (K): H 8.595 8.595 8.427 0.168 RESID 11 (R): N 119.937 119.937 116.648 3.289 RESID 11 (R): HA 4.270 4.270 4.276 -0.006 RESID 11 (R): CA 57.382 57.382 57.544 -0.162 RESID 11 (R): CB 30.037 30.037 30.445 -0.408 RESID 11 (R): H 8.377 8.377 8.093 0.284 RESID 12 (G): N 107.866 107.866 107.599 0.267 RESID 12 (G): CA 45.191 45.191 45.633 -0.442 RESID 12 (G): H 8.045 8.045 7.852 0.193 RESID 13 (C): N 118.687 118.687 119.915 -1.228 RESID 13 (C): HA 4.706 4.706 4.245 0.461 RESID 13 (C): CA 56.393 56.393 61.507 -5.114 RESID 13 (C): CB 43.530 43.530 25.407 18.123 RESID 13 (C): H 8.174 8.174 7.676 0.498 RESID 14 (G): N 111.655 111.655 111.838 -0.183 RESID 14 (G): CA 44.357 44.357 44.941 -0.585 RESID 14 (G): H 8.595 8.595 7.747 0.848 RESID 15 (R): N 119.859 119.859 120.344 -0.485 RESID 15 (R): HA 3.807 3.807 4.059 -0.252 RESID 15 (R): CA 60.024 60.024 59.271 0.753 RESID 15 (R): CB 30.106 30.106 30.108 -0.002 RESID 15 (R): H 8.603 8.603 8.736 -0.133 RESID 16 (W): N 118.804 118.804 121.476 -2.672 RESID 16 (W): HA 4.409 4.409 4.387 0.022 RESID 16 (W): CA 62.774 62.774 61.227 1.547 RESID 16 (W): CB 28.631 28.631 29.278 -0.647 RESID 16 (W): H 8.771 8.771 8.123 0.648 RESID 17 (C): N 118.922 118.922 119.856 -0.934 RESID 17 (C): HA 4.434 4.434 4.249 0.185 RESID 17 (C): CA 59.097 59.097 60.982 -1.885 RESID 17 (C): CB 38.378 38.378 25.685 12.693 RESID 17 (C): H 9.036 9.036 8.838 0.198 RESID 18 (R): N 122.086 122.086 119.680 2.406 RESID 18 (R): HA 3.945 3.945 4.051 -0.106 RESID 18 (R): CA 59.951 59.951 59.612 0.339 RESID 18 (R): CB 29.969 29.969 30.146 -0.177 RESID 18 (R): H 8.843 8.843 8.829 0.014 RESID 19 (D): N 116.226 116.226 116.239 -0.013 RESID 19 (D): HA 4.433 4.433 4.580 -0.147 RESID 19 (D): CA 55.196 55.196 55.794 -0.598 RESID 19 (D): CB 40.879 40.879 42.261 -1.382 RESID 19 (D): H 7.696 7.696 8.171 -0.475 RESID 20 (H): N 113.726 113.726 116.533 -2.807 RESID 20 (H): HA 4.503 4.503 4.484 0.019 RESID 20 (H): CA 56.641 56.641 56.096 0.545 RESID 20 (H): CB 28.971 28.971 31.096 -2.125 RESID 20 (H): H 7.545 7.545 8.704 -1.159 RESID 21 (S): N 115.523 115.523 113.639 1.884 RESID 21 (S): HA 4.865 4.865 4.809 0.056 RESID 21 (S): CA 57.689 57.689 57.302 0.387 RESID 21 (S): CB 66.139 66.139 66.027 0.112 RESID 21 (S): H 8.156 8.156 8.409 -0.253 RESID 22 (R): N 125.719 125.719 121.715 4.004 RESID 22 (R): HA 4.402 4.402 4.427 -0.025 RESID 22 (R): CA 56.964 56.964 56.879 0.085 RESID 22 (R): CB 29.771 29.771 30.383 -0.612 RESID 22 (R): H 9.179 9.179 8.532 0.647 RESID 23 (C): N 116.539 116.539 119.066 -2.527 RESID 23 (C): HA 4.504 4.504 4.287 0.217 RESID 23 (C): CA 56.750 56.750 60.292 -3.542 RESID 23 (C): CB 44.086 44.086 27.080 17.006 RESID 23 (C): H 8.354 8.354 8.288 0.066 N HA C CA CB H RESID 3 (E): 0.650 0.111 ----- -0.280 0.423 -0.054 RESID 4 (R): 1.679 0.274 ----- -1.358 1.446 0.635 RESID 5 (C): 0.128 0.579 ----- -7.390 13.085 -0.128 RESID 6 (C): -4.227 0.257 ----- -4.193 17.192 0.310 RESID 7 (K): 1.113 0.275 ----- -1.770 0.570 0.003 RESID 8 (N): 3.620 -0.012 ----- -0.162 -1.950 0.939 RESID 9 (G): -1.519 ----- ----- -1.366 ----- -0.212 RESID 10 (K): -2.175 0.249 ----- -0.947 -2.113 0.168 RESID 11 (R): 3.289 -0.006 ----- -0.162 -0.408 0.284 RESID 12 (G): 0.267 ----- ----- -0.442 ----- 0.193 RESID 13 (C): -1.228 0.461 ----- -5.114 18.123 0.498 RESID 14 (G): -0.183 ----- ----- -0.585 ----- 0.848 RESID 15 (R): -0.485 -0.252 ----- 0.753 -0.002 -0.133 RESID 16 (W): -2.672 0.022 ----- 1.547 -0.647 0.648 RESID 17 (C): -0.934 0.185 ----- -1.885 12.693 0.198 RESID 18 (R): 2.406 -0.106 ----- 0.339 -0.177 0.014 RESID 19 (D): -0.013 -0.147 ----- -0.598 -1.382 -0.475 RESID 20 (H): -2.807 0.019 ----- 0.545 -2.125 -1.159 RESID 21 (S): 1.884 0.056 ----- 0.387 0.112 -0.253 RESID 22 (R): 4.004 -0.025 ----- 0.085 -0.612 0.647 RESID 23 (C): -2.527 0.217 ----- -3.542 17.006 0.066 DATA CS_STAT_INFO N RMS: 2.164 ppm Count: 22 Average Difference: 0.006 +/- 2.214 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 26 Average Difference: -0.113 +/- 0.235 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: 2.400 ppm Count: 22 Average Difference: 1.192 +/- 2.132 ppm DATA CS_STAT_INFO CB RMS: 8.379 ppm Count: 18 Average Difference: -3.958 +/- 7.600 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 22 Average Difference: -0.142 +/- 0.471 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.101 113.101 114.484 -1.383 RESID 2 (G): CA 45.400 45.400 45.339 0.061 RESID 2 (G): H 8.729 8.729 8.282 0.447 RESID 3 (E): N 121.656 121.656 122.124 -0.468 RESID 3 (E): HA 4.115 4.115 3.924 0.191 RESID 3 (E): CA 58.528 58.528 59.148 -0.620 RESID 3 (E): CB 29.582 29.582 28.888 0.694 RESID 3 (E): H 8.866 8.866 9.114 -0.248 RESID 4 (R): N 121.188 121.188 120.467 0.721 RESID 4 (R): HA 4.345 4.345 4.145 0.200 RESID 4 (R): CA 56.846 56.846 58.393 -1.547 RESID 4 (R): CB 30.275 30.275 29.058 1.217 RESID 4 (R): H 8.778 8.778 8.639 0.139 RESID 5 (C): N 118.492 118.492 117.970 0.522 RESID 5 (C): HA 4.793 4.793 4.277 0.516 RESID 5 (C): CA 56.003 56.003 63.147 -7.144 RESID 5 (C): CB 39.191 39.191 26.328 12.863 RESID 5 (C): H 8.483 8.483 8.692 -0.209 RESID 6 (C): N 114.976 114.976 118.411 -3.435 RESID 6 (C): HA 4.506 4.506 4.264 0.242 RESID 6 (C): CA 56.808 56.808 61.119 -4.311 RESID 6 (C): CB 42.915 42.915 26.020 16.895 RESID 6 (C): H 8.506 8.506 8.460 0.046 RESID 7 (K): N 120.758 120.758 117.581 3.177 RESID 7 (K): HA 4.313 4.313 4.144 0.169 RESID 7 (K): CA 56.888 56.888 58.017 -1.129 RESID 7 (K): CB 32.691 32.691 32.220 0.471 RESID 7 (K): H 8.003 8.003 7.944 0.059 RESID 8 (N): N 118.023 118.023 114.588 3.435 RESID 8 (N): HA 4.809 4.809 4.882 -0.073 RESID 8 (N): CA 53.017 53.017 52.887 0.130 RESID 8 (N): CB 38.733 38.733 41.064 -2.331 RESID 8 (N): H 8.635 8.635 7.578 1.057 RESID 9 (G): N 108.647 108.647 111.058 -2.411 RESID 9 (G): CA 45.431 45.431 47.120 -1.689 RESID 9 (G): H 8.273 8.273 8.700 -0.427 RESID 10 (K): N 121.969 121.969 123.902 -1.933 RESID 10 (K): HA 4.285 4.285 4.053 0.232 RESID 10 (K): CA 57.307 57.307 58.214 -0.907 RESID 10 (K): CB 30.004 30.004 32.041 -2.037 RESID 10 (K): H 8.595 8.595 8.308 0.287 RESID 11 (R): N 119.937 119.937 116.559 3.378 RESID 11 (R): HA 4.270 4.270 4.410 -0.140 RESID 11 (R): CA 57.382 57.382 57.130 0.252 RESID 11 (R): CB 30.037 30.037 30.656 -0.619 RESID 11 (R): H 8.377 8.377 8.408 -0.031 RESID 12 (G): N 107.866 107.866 107.721 0.145 RESID 12 (G): CA 45.191 45.191 45.068 0.123 RESID 12 (G): H 8.045 8.045 7.842 0.203 RESID 13 (C): N 118.687 118.687 120.819 -2.132 RESID 13 (C): HA 4.706 4.706 4.182 0.524 RESID 13 (C): CA 56.393 56.393 60.393 -4.000 RESID 13 (C): CB 43.530 43.530 25.690 17.840 RESID 13 (C): H 8.174 8.174 7.914 0.260 RESID 14 (G): N 111.655 111.655 113.523 -1.868 RESID 14 (G): CA 44.357 44.357 44.655 -0.298 RESID 14 (G): H 8.595 8.595 7.784 0.811 RESID 15 (R): N 119.859 119.859 120.758 -0.899 RESID 15 (R): HA 3.807 3.807 4.091 -0.284 RESID 15 (R): CA 60.024 60.024 60.251 -0.227 RESID 15 (R): CB 30.106 30.106 30.398 -0.292 RESID 15 (R): H 8.603 8.603 8.918 -0.315 RESID 16 (W): N 118.804 118.804 119.853 -1.049 RESID 16 (W): HA 4.409 4.409 4.465 -0.056 RESID 16 (W): CA 62.774 62.774 60.808 1.966 RESID 16 (W): CB 28.631 28.631 28.975 -0.344 RESID 16 (W): H 8.771 8.771 7.808 0.963 RESID 17 (C): N 118.922 118.922 119.552 -0.630 RESID 17 (C): HA 4.434 4.434 3.905 0.529 RESID 17 (C): CA 59.097 59.097 61.787 -2.690 RESID 17 (C): CB 38.378 38.378 26.073 12.305 RESID 17 (C): H 9.036 9.036 8.846 0.190 RESID 18 (R): N 122.086 122.086 120.433 1.653 RESID 18 (R): HA 3.945 3.945 3.949 -0.004 RESID 18 (R): CA 59.951 59.951 59.998 -0.047 RESID 18 (R): CB 29.969 29.969 30.135 -0.166 RESID 18 (R): H 8.843 8.843 8.710 0.133 RESID 19 (D): N 116.226 116.226 116.704 -0.478 RESID 19 (D): HA 4.433 4.433 4.565 -0.132 RESID 19 (D): CA 55.196 55.196 56.842 -1.646 RESID 19 (D): CB 40.879 40.879 41.570 -0.691 RESID 19 (D): H 7.696 7.696 7.993 -0.297 RESID 20 (H): N 113.726 113.726 117.128 -3.402 RESID 20 (H): HA 4.503 4.503 4.333 0.170 RESID 20 (H): CA 56.641 56.641 57.658 -1.017 RESID 20 (H): CB 28.971 28.971 29.725 -0.754 RESID 20 (H): H 7.545 7.545 8.669 -1.124 RESID 21 (S): N 115.523 115.523 113.256 2.267 RESID 21 (S): HA 4.865 4.865 4.641 0.224 RESID 21 (S): CA 57.689 57.689 57.318 0.371 RESID 21 (S): CB 66.139 66.139 63.750 2.389 RESID 21 (S): H 8.156 8.156 8.572 -0.416 RESID 22 (R): N 125.719 125.719 127.254 -1.535 RESID 22 (R): HA 4.402 4.402 4.197 0.205 RESID 22 (R): CA 56.964 56.964 57.414 -0.450 RESID 22 (R): CB 29.771 29.771 28.237 1.534 RESID 22 (R): H 9.179 9.179 8.817 0.362 RESID 23 (C): N 116.539 116.539 119.908 -3.369 RESID 23 (C): HA 4.504 4.504 4.760 -0.256 RESID 23 (C): CA 56.750 56.750 58.367 -1.617 RESID 23 (C): CB 44.086 44.086 27.480 16.605 RESID 23 (C): H 8.354 8.354 8.851 -0.497 N HA C CA CB H RESID 3 (E): -0.468 0.191 ----- -0.620 0.694 -0.248 RESID 4 (R): 0.721 0.200 ----- -1.547 1.217 0.139 RESID 5 (C): 0.522 0.516 ----- -7.144 12.863 -0.209 RESID 6 (C): -3.435 0.242 ----- -4.311 16.895 0.046 RESID 7 (K): 3.177 0.169 ----- -1.129 0.471 0.059 RESID 8 (N): 3.435 -0.073 ----- 0.130 -2.331 1.057 RESID 9 (G): -2.411 ----- ----- -1.689 ----- -0.427 RESID 10 (K): -1.933 0.232 ----- -0.907 -2.037 0.287 RESID 11 (R): 3.378 -0.140 ----- 0.252 -0.619 -0.031 RESID 12 (G): 0.145 ----- ----- 0.123 ----- 0.203 RESID 13 (C): -2.132 0.524 ----- -4.000 17.840 0.260 RESID 14 (G): -1.868 ----- ----- -0.298 ----- 0.811 RESID 15 (R): -0.899 -0.284 ----- -0.227 -0.292 -0.315 RESID 16 (W): -1.049 -0.056 ----- 1.966 -0.344 0.963 RESID 17 (C): -0.630 0.529 ----- -2.690 12.305 0.190 RESID 18 (R): 1.653 -0.004 ----- -0.047 -0.166 0.133 RESID 19 (D): -0.478 -0.132 ----- -1.646 -0.691 -0.297 RESID 20 (H): -3.402 0.170 ----- -1.017 -0.754 -1.124 RESID 21 (S): 2.267 0.224 ----- 0.371 2.389 -0.416 RESID 22 (R): -1.535 0.205 ----- -0.450 1.534 0.362 RESID 23 (C): -3.369 -0.256 ----- -1.617 16.605 -0.497 DATA CS_STAT_INFO N RMS: 2.146 ppm Count: 22 Average Difference: 0.441 +/- 2.150 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 26 Average Difference: -0.122 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.250 ppm Count: 22 Average Difference: 1.202 +/- 1.947 ppm DATA CS_STAT_INFO CB RMS: 8.225 ppm Count: 18 Average Difference: -4.199 +/- 7.278 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 22 Average Difference: -0.063 +/- 0.506 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.101 113.101 105.777 7.324 RESID 2 (G): CA 45.400 45.400 45.529 -0.128 RESID 2 (G): H 8.729 8.729 8.758 -0.029 RESID 3 (E): N 121.656 121.656 121.285 0.371 RESID 3 (E): HA 4.115 4.115 4.038 0.077 RESID 3 (E): CA 58.528 58.528 58.754 -0.226 RESID 3 (E): CB 29.582 29.582 28.993 0.589 RESID 3 (E): H 8.866 8.866 8.897 -0.031 RESID 4 (R): N 121.188 121.188 120.031 1.157 RESID 4 (R): HA 4.345 4.345 4.097 0.248 RESID 4 (R): CA 56.846 56.846 58.536 -1.690 RESID 4 (R): CB 30.275 30.275 28.900 1.375 RESID 4 (R): H 8.778 8.778 8.672 0.106 RESID 5 (C): N 118.492 118.492 119.562 -1.070 RESID 5 (C): HA 4.793 4.793 4.419 0.374 RESID 5 (C): CA 56.003 56.003 63.386 -7.383 RESID 5 (C): CB 39.191 39.191 25.517 13.674 RESID 5 (C): H 8.483 8.483 8.676 -0.193 RESID 6 (C): N 114.976 114.976 117.739 -2.763 RESID 6 (C): HA 4.506 4.506 4.379 0.127 RESID 6 (C): CA 56.808 56.808 61.039 -4.231 RESID 6 (C): CB 42.915 42.915 26.336 16.579 RESID 6 (C): H 8.506 8.506 8.272 0.234 RESID 7 (K): N 120.758 120.758 118.787 1.971 RESID 7 (K): HA 4.313 4.313 4.185 0.128 RESID 7 (K): CA 56.888 56.888 58.597 -1.709 RESID 7 (K): CB 32.691 32.691 32.592 0.100 RESID 7 (K): H 8.003 8.003 8.236 -0.233 RESID 8 (N): N 118.023 118.023 114.932 3.091 RESID 8 (N): HA 4.809 4.809 4.925 -0.116 RESID 8 (N): CA 53.017 53.017 53.784 -0.767 RESID 8 (N): CB 38.733 38.733 41.450 -2.717 RESID 8 (N): H 8.635 8.635 7.979 0.656 RESID 9 (G): N 108.647 108.647 110.577 -1.930 RESID 9 (G): CA 45.431 45.431 46.819 -1.388 RESID 9 (G): H 8.273 8.273 8.917 -0.644 RESID 10 (K): N 121.969 121.969 124.618 -2.649 RESID 10 (K): HA 4.285 4.285 4.071 0.214 RESID 10 (K): CA 57.307 57.307 58.276 -0.970 RESID 10 (K): CB 30.004 30.004 31.996 -1.992 RESID 10 (K): H 8.595 8.595 8.301 0.294 RESID 11 (R): N 119.937 119.937 116.605 3.332 RESID 11 (R): HA 4.270 4.270 4.313 -0.043 RESID 11 (R): CA 57.382 57.382 57.273 0.109 RESID 11 (R): CB 30.037 30.037 30.500 -0.463 RESID 11 (R): H 8.377 8.377 8.026 0.351 RESID 12 (G): N 107.866 107.866 107.230 0.636 RESID 12 (G): CA 45.191 45.191 45.169 0.023 RESID 12 (G): H 8.045 8.045 7.810 0.235 RESID 13 (C): N 118.687 118.687 121.769 -3.082 RESID 13 (C): HA 4.706 4.706 4.260 0.446 RESID 13 (C): CA 56.393 56.393 61.546 -5.153 RESID 13 (C): CB 43.530 43.530 25.586 17.944 RESID 13 (C): H 8.174 8.174 8.261 -0.087 RESID 14 (G): N 111.655 111.655 112.571 -0.916 RESID 14 (G): CA 44.357 44.357 44.834 -0.477 RESID 14 (G): H 8.595 8.595 7.837 0.758 RESID 15 (R): N 119.859 119.859 120.710 -0.851 RESID 15 (R): HA 3.807 3.807 4.197 -0.390 RESID 15 (R): CA 60.024 60.024 59.527 0.497 RESID 15 (R): CB 30.106 30.106 30.141 -0.035 RESID 15 (R): H 8.603 8.603 8.879 -0.276 RESID 16 (W): N 118.804 118.804 119.630 -0.826 RESID 16 (W): HA 4.409 4.409 4.461 -0.052 RESID 16 (W): CA 62.774 62.774 60.854 1.920 RESID 16 (W): CB 28.631 28.631 28.927 -0.296 RESID 16 (W): H 8.771 8.771 7.818 0.953 RESID 17 (C): N 118.922 118.922 119.227 -0.305 RESID 17 (C): HA 4.434 4.434 4.260 0.174 RESID 17 (C): CA 59.097 59.097 62.429 -3.332 RESID 17 (C): CB 38.378 38.378 25.517 12.861 RESID 17 (C): H 9.036 9.036 8.894 0.142 RESID 18 (R): N 122.086 122.086 120.476 1.610 RESID 18 (R): HA 3.945 3.945 4.015 -0.070 RESID 18 (R): CA 59.951 59.951 59.617 0.334 RESID 18 (R): CB 29.969 29.969 30.107 -0.138 RESID 18 (R): H 8.843 8.843 8.544 0.299 RESID 19 (D): N 116.226 116.226 115.927 0.299 RESID 19 (D): HA 4.433 4.433 4.538 -0.105 RESID 19 (D): CA 55.196 55.196 55.619 -0.423 RESID 19 (D): CB 40.879 40.879 41.929 -1.050 RESID 19 (D): H 7.696 7.696 7.954 -0.258 RESID 20 (H): N 113.726 113.726 116.570 -2.844 RESID 20 (H): HA 4.503 4.503 4.460 0.043 RESID 20 (H): CA 56.641 56.641 56.404 0.237 RESID 20 (H): CB 28.971 28.971 30.514 -1.542 RESID 20 (H): H 7.545 7.545 8.670 -1.125 RESID 21 (S): N 115.523 115.523 113.482 2.041 RESID 21 (S): HA 4.865 4.865 4.765 0.100 RESID 21 (S): CA 57.689 57.689 56.824 0.865 RESID 21 (S): CB 66.139 66.139 65.700 0.439 RESID 21 (S): H 8.156 8.156 8.032 0.124 RESID 22 (R): N 125.719 125.719 120.847 4.872 RESID 22 (R): HA 4.402 4.402 4.502 -0.100 RESID 22 (R): CA 56.964 56.964 56.514 0.450 RESID 22 (R): CB 29.771 29.771 30.326 -0.555 RESID 22 (R): H 9.179 9.179 8.492 0.687 RESID 23 (C): N 116.539 116.539 118.625 -2.086 RESID 23 (C): HA 4.504 4.504 4.440 0.064 RESID 23 (C): CA 56.750 56.750 59.293 -2.543 RESID 23 (C): CB 44.086 44.086 25.911 18.175 RESID 23 (C): H 8.354 8.354 8.475 -0.121 N HA C CA CB H RESID 3 (E): 0.371 0.077 ----- -0.226 0.589 -0.031 RESID 4 (R): 1.157 0.248 ----- -1.690 1.375 0.106 RESID 5 (C): -1.070 0.374 ----- -7.383 13.674 -0.193 RESID 6 (C): -2.763 0.127 ----- -4.231 16.579 0.234 RESID 7 (K): 1.971 0.128 ----- -1.709 0.100 -0.233 RESID 8 (N): 3.091 -0.116 ----- -0.767 -2.717 0.656 RESID 9 (G): -1.930 ----- ----- -1.388 ----- -0.644 RESID 10 (K): -2.649 0.214 ----- -0.970 -1.992 0.294 RESID 11 (R): 3.332 -0.043 ----- 0.109 -0.463 0.351 RESID 12 (G): 0.636 ----- ----- 0.023 ----- 0.235 RESID 13 (C): -3.082 0.446 ----- -5.153 17.944 -0.087 RESID 14 (G): -0.916 ----- ----- -0.477 ----- 0.758 RESID 15 (R): -0.851 -0.390 ----- 0.497 -0.035 -0.276 RESID 16 (W): -0.826 -0.052 ----- 1.920 -0.296 0.953 RESID 17 (C): -0.305 0.174 ----- -3.332 12.861 0.142 RESID 18 (R): 1.610 -0.070 ----- 0.334 -0.138 0.299 RESID 19 (D): 0.299 -0.105 ----- -0.423 -1.050 -0.258 RESID 20 (H): -2.844 0.043 ----- 0.237 -1.542 -1.125 RESID 21 (S): 2.041 0.100 ----- 0.865 0.439 0.124 RESID 22 (R): 4.872 -0.100 ----- 0.450 -0.555 0.687 RESID 23 (C): -2.086 0.064 ----- -2.543 18.175 -0.121 DATA CS_STAT_INFO N RMS: 2.650 ppm Count: 22 Average Difference: -0.336 +/- 2.690 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 26 Average Difference: -0.093 +/- 0.224 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: 2.443 ppm Count: 22 Average Difference: 1.181 +/- 2.189 ppm DATA CS_STAT_INFO CB RMS: 8.490 ppm Count: 18 Average Difference: -4.053 +/- 7.677 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 22 Average Difference: -0.084 +/- 0.469 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.101 113.101 111.813 1.288 RESID 2 (G): CA 45.400 45.400 46.582 -1.182 RESID 2 (G): H 8.729 8.729 8.733 -0.004 RESID 3 (E): N 121.656 121.656 122.072 -0.416 RESID 3 (E): HA 4.115 4.115 3.824 0.291 RESID 3 (E): CA 58.528 58.528 59.276 -0.749 RESID 3 (E): CB 29.582 29.582 29.261 0.322 RESID 3 (E): H 8.866 8.866 8.469 0.397 RESID 4 (R): N 121.188 121.188 120.633 0.555 RESID 4 (R): HA 4.345 4.345 4.101 0.243 RESID 4 (R): CA 56.846 56.846 58.558 -1.712 RESID 4 (R): CB 30.275 30.275 29.198 1.077 RESID 4 (R): H 8.778 8.778 8.627 0.151 RESID 5 (C): N 118.492 118.492 117.611 0.881 RESID 5 (C): HA 4.793 4.793 4.158 0.635 RESID 5 (C): CA 56.003 56.003 63.521 -7.518 RESID 5 (C): CB 39.191 39.191 25.762 13.430 RESID 5 (C): H 8.483 8.483 9.039 -0.556 RESID 6 (C): N 114.976 114.976 118.145 -3.169 RESID 6 (C): HA 4.506 4.506 4.287 0.219 RESID 6 (C): CA 56.808 56.808 62.010 -5.202 RESID 6 (C): CB 42.915 42.915 26.521 16.394 RESID 6 (C): H 8.506 8.506 8.535 -0.029 RESID 7 (K): N 120.758 120.758 117.289 3.469 RESID 7 (K): HA 4.313 4.313 4.092 0.221 RESID 7 (K): CA 56.888 56.888 58.654 -1.766 RESID 7 (K): CB 32.691 32.691 32.365 0.326 RESID 7 (K): H 8.003 8.003 8.430 -0.427 RESID 8 (N): N 118.023 118.023 114.507 3.516 RESID 8 (N): HA 4.809 4.809 4.951 -0.142 RESID 8 (N): CA 53.017 53.017 52.868 0.149 RESID 8 (N): CB 38.733 38.733 41.480 -2.747 RESID 8 (N): H 8.635 8.635 7.618 1.017 RESID 9 (G): N 108.647 108.647 110.291 -1.644 RESID 9 (G): CA 45.431 45.431 46.971 -1.540 RESID 9 (G): H 8.273 8.273 8.604 -0.331 RESID 10 (K): N 121.969 121.969 124.058 -2.089 RESID 10 (K): HA 4.285 4.285 4.043 0.242 RESID 10 (K): CA 57.307 57.307 58.229 -0.922 RESID 10 (K): CB 30.004 30.004 31.734 -1.730 RESID 10 (K): H 8.595 8.595 8.645 -0.050 RESID 11 (R): N 119.937 119.937 117.990 1.947 RESID 11 (R): HA 4.270 4.270 4.270 0.000 RESID 11 (R): CA 57.382 57.382 57.881 -0.499 RESID 11 (R): CB 30.037 30.037 30.428 -0.391 RESID 11 (R): H 8.377 8.377 8.191 0.186 RESID 12 (G): N 107.866 107.866 107.137 0.729 RESID 12 (G): CA 45.191 45.191 44.848 0.343 RESID 12 (G): H 8.045 8.045 8.146 -0.101 RESID 13 (C): N 118.687 118.687 119.860 -1.173 RESID 13 (C): HA 4.706 4.706 4.246 0.460 RESID 13 (C): CA 56.393 56.393 61.708 -5.315 RESID 13 (C): CB 43.530 43.530 26.644 16.886 RESID 13 (C): H 8.174 8.174 7.680 0.494 RESID 14 (G): N 111.655 111.655 110.020 1.635 RESID 14 (G): CA 44.357 44.357 44.596 -0.239 RESID 14 (G): H 8.595 8.595 7.884 0.711 RESID 15 (R): N 119.859 119.859 119.011 0.848 RESID 15 (R): HA 3.807 3.807 4.070 -0.263 RESID 15 (R): CA 60.024 60.024 59.598 0.426 RESID 15 (R): CB 30.106 30.106 30.123 -0.017 RESID 15 (R): H 8.603 8.603 8.854 -0.251 RESID 16 (W): N 118.804 118.804 121.123 -2.319 RESID 16 (W): HA 4.409 4.409 4.341 0.068 RESID 16 (W): CA 62.774 62.774 60.865 1.909 RESID 16 (W): CB 28.631 28.631 28.996 -0.365 RESID 16 (W): H 8.771 8.771 7.639 1.132 RESID 17 (C): N 118.922 118.922 119.389 -0.467 RESID 17 (C): HA 4.434 4.434 3.897 0.537 RESID 17 (C): CA 59.097 59.097 62.586 -3.489 RESID 17 (C): CB 38.378 38.378 25.871 12.507 RESID 17 (C): H 9.036 9.036 8.868 0.168 RESID 18 (R): N 122.086 122.086 120.773 1.313 RESID 18 (R): HA 3.945 3.945 3.969 -0.024 RESID 18 (R): CA 59.951 59.951 59.806 0.145 RESID 18 (R): CB 29.969 29.969 30.167 -0.198 RESID 18 (R): H 8.843 8.843 8.709 0.134 RESID 19 (D): N 116.226 116.226 115.046 1.180 RESID 19 (D): HA 4.433 4.433 4.601 -0.168 RESID 19 (D): CA 55.196 55.196 55.827 -0.631 RESID 19 (D): CB 40.879 40.879 41.708 -0.829 RESID 19 (D): H 7.696 7.696 8.195 -0.499 RESID 20 (H): N 113.726 113.726 116.293 -2.567 RESID 20 (H): HA 4.503 4.503 4.640 -0.137 RESID 20 (H): CA 56.641 56.641 56.054 0.587 RESID 20 (H): CB 28.971 28.971 30.703 -1.732 RESID 20 (H): H 7.545 7.545 8.405 -0.860 RESID 21 (S): N 115.523 115.523 112.809 2.714 RESID 21 (S): HA 4.865 4.865 4.696 0.170 RESID 21 (S): CA 57.689 57.689 57.137 0.552 RESID 21 (S): CB 66.139 66.139 65.175 0.964 RESID 21 (S): H 8.156 8.156 8.409 -0.253 RESID 22 (R): N 125.719 125.719 121.713 4.006 RESID 22 (R): HA 4.402 4.402 4.432 -0.030 RESID 22 (R): CA 56.964 56.964 56.888 0.076 RESID 22 (R): CB 29.771 29.771 30.271 -0.500 RESID 22 (R): H 9.179 9.179 8.474 0.705 RESID 23 (C): N 116.539 116.539 121.811 -5.272 RESID 23 (C): HA 4.504 4.504 4.392 0.112 RESID 23 (C): CA 56.750 56.750 59.267 -2.517 RESID 23 (C): CB 44.086 44.086 24.250 19.836 RESID 23 (C): H 8.354 8.354 8.077 0.277 N HA C CA CB H RESID 3 (E): -0.416 0.291 ----- -0.749 0.322 0.397 RESID 4 (R): 0.555 0.243 ----- -1.712 1.077 0.151 RESID 5 (C): 0.881 0.635 ----- -7.518 13.430 -0.556 RESID 6 (C): -3.169 0.219 ----- -5.202 16.394 -0.029 RESID 7 (K): 3.469 0.221 ----- -1.766 0.326 -0.427 RESID 8 (N): 3.516 -0.142 ----- 0.149 -2.747 1.017 RESID 9 (G): -1.644 ----- ----- -1.540 ----- -0.331 RESID 10 (K): -2.089 0.242 ----- -0.922 -1.730 -0.050 RESID 11 (R): 1.947 0.000 ----- -0.499 -0.391 0.186 RESID 12 (G): 0.729 ----- ----- 0.343 ----- -0.101 RESID 13 (C): -1.173 0.460 ----- -5.315 16.886 0.494 RESID 14 (G): 1.635 ----- ----- -0.239 ----- 0.711 RESID 15 (R): 0.848 -0.263 ----- 0.426 -0.017 -0.251 RESID 16 (W): -2.319 0.068 ----- 1.909 -0.365 1.132 RESID 17 (C): -0.467 0.537 ----- -3.489 12.507 0.168 RESID 18 (R): 1.313 -0.024 ----- 0.145 -0.198 0.134 RESID 19 (D): 1.180 -0.168 ----- -0.631 -0.829 -0.499 RESID 20 (H): -2.567 -0.137 ----- 0.587 -1.732 -0.860 RESID 21 (S): 2.714 0.170 ----- 0.552 0.964 -0.253 RESID 22 (R): 4.006 -0.030 ----- 0.076 -0.500 0.705 RESID 23 (C): -5.272 0.112 ----- -2.517 19.836 0.277 DATA CS_STAT_INFO N RMS: 2.336 ppm Count: 22 Average Difference: -0.226 +/- 2.379 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 26 Average Difference: -0.136 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.584 ppm Count: 22 Average Difference: 1.322 +/- 2.272 ppm DATA CS_STAT_INFO CB RMS: 8.502 ppm Count: 18 Average Difference: -4.068 +/- 7.682 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 22 Average Difference: -0.091 +/- 0.509 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.101 113.101 114.417 -1.316 RESID 2 (G): CA 45.400 45.400 45.438 -0.038 RESID 2 (G): H 8.729 8.729 8.543 0.185 RESID 3 (E): N 121.656 121.656 121.501 0.155 RESID 3 (E): HA 4.115 4.115 4.020 0.095 RESID 3 (E): CA 58.528 58.528 59.145 -0.617 RESID 3 (E): CB 29.582 29.582 28.888 0.694 RESID 3 (E): H 8.866 8.866 9.062 -0.196 RESID 4 (R): N 121.188 121.188 119.214 1.974 RESID 4 (R): HA 4.345 4.345 4.149 0.196 RESID 4 (R): CA 56.846 56.846 57.172 -0.326 RESID 4 (R): CB 30.275 30.275 28.779 1.496 RESID 4 (R): H 8.778 8.778 8.246 0.532 RESID 5 (C): N 118.492 118.492 119.677 -1.185 RESID 5 (C): HA 4.793 4.793 4.267 0.526 RESID 5 (C): CA 56.003 56.003 63.197 -7.194 RESID 5 (C): CB 39.191 39.191 26.054 13.137 RESID 5 (C): H 8.483 8.483 8.588 -0.105 RESID 6 (C): N 114.976 114.976 119.366 -4.390 RESID 6 (C): HA 4.506 4.506 4.229 0.277 RESID 6 (C): CA 56.808 56.808 61.851 -5.043 RESID 6 (C): CB 42.915 42.915 26.135 16.780 RESID 6 (C): H 8.506 8.506 8.565 -0.059 RESID 7 (K): N 120.758 120.758 117.501 3.257 RESID 7 (K): HA 4.313 4.313 4.149 0.164 RESID 7 (K): CA 56.888 56.888 58.058 -1.170 RESID 7 (K): CB 32.691 32.691 32.321 0.371 RESID 7 (K): H 8.003 8.003 7.686 0.317 RESID 8 (N): N 118.023 118.023 114.329 3.694 RESID 8 (N): HA 4.809 4.809 4.830 -0.021 RESID 8 (N): CA 53.017 53.017 53.157 -0.141 RESID 8 (N): CB 38.733 38.733 41.041 -2.308 RESID 8 (N): H 8.635 8.635 8.000 0.635 RESID 9 (G): N 108.647 108.647 110.452 -1.805 RESID 9 (G): CA 45.431 45.431 46.654 -1.224 RESID 9 (G): H 8.273 8.273 8.684 -0.411 RESID 10 (K): N 121.969 121.969 124.121 -2.152 RESID 10 (K): HA 4.285 4.285 4.045 0.240 RESID 10 (K): CA 57.307 57.307 58.245 -0.938 RESID 10 (K): CB 30.004 30.004 32.248 -2.244 RESID 10 (K): H 8.595 8.595 8.313 0.282 RESID 11 (R): N 119.937 119.937 116.004 3.933 RESID 11 (R): HA 4.270 4.270 4.249 0.021 RESID 11 (R): CA 57.382 57.382 57.750 -0.368 RESID 11 (R): CB 30.037 30.037 30.434 -0.397 RESID 11 (R): H 8.377 8.377 7.773 0.604 RESID 12 (G): N 107.866 107.866 106.652 1.214 RESID 12 (G): CA 45.191 45.191 45.343 -0.152 RESID 12 (G): H 8.045 8.045 7.434 0.611 RESID 13 (C): N 118.687 118.687 120.145 -1.458 RESID 13 (C): HA 4.706 4.706 4.218 0.488 RESID 13 (C): CA 56.393 56.393 60.380 -3.986 RESID 13 (C): CB 43.530 43.530 24.948 18.581 RESID 13 (C): H 8.174 8.174 7.640 0.534 RESID 14 (G): N 111.655 111.655 115.463 -3.808 RESID 14 (G): CA 44.357 44.357 45.049 -0.692 RESID 14 (G): H 8.595 8.595 7.872 0.723 RESID 15 (R): N 119.859 119.859 121.426 -1.567 RESID 15 (R): HA 3.807 3.807 4.109 -0.302 RESID 15 (R): CA 60.024 60.024 59.352 0.672 RESID 15 (R): CB 30.106 30.106 30.198 -0.092 RESID 15 (R): H 8.603 8.603 8.798 -0.195 RESID 16 (W): N 118.804 118.804 119.752 -0.948 RESID 16 (W): HA 4.409 4.409 4.383 0.026 RESID 16 (W): CA 62.774 62.774 61.327 1.447 RESID 16 (W): CB 28.631 28.631 29.066 -0.435 RESID 16 (W): H 8.771 8.771 8.193 0.578 RESID 17 (C): N 118.922 118.922 118.680 0.242 RESID 17 (C): HA 4.434 4.434 4.405 0.029 RESID 17 (C): CA 59.097 59.097 60.652 -1.555 RESID 17 (C): CB 38.378 38.378 26.166 12.213 RESID 17 (C): H 9.036 9.036 8.790 0.246 RESID 18 (R): N 122.086 122.086 120.202 1.884 RESID 18 (R): HA 3.945 3.945 4.196 -0.251 RESID 18 (R): CA 59.951 59.951 59.091 0.860 RESID 18 (R): CB 29.969 29.969 30.433 -0.464 RESID 18 (R): H 8.843 8.843 8.633 0.210 RESID 19 (D): N 116.226 116.226 115.326 0.900 RESID 19 (D): HA 4.433 4.433 4.575 -0.142 RESID 19 (D): CA 55.196 55.196 56.104 -0.908 RESID 19 (D): CB 40.879 40.879 41.818 -0.939 RESID 19 (D): H 7.696 7.696 8.125 -0.429 RESID 20 (H): N 113.726 113.726 117.455 -3.729 RESID 20 (H): HA 4.503 4.503 4.345 0.158 RESID 20 (H): CA 56.641 56.641 57.342 -0.701 RESID 20 (H): CB 28.971 28.971 30.331 -1.360 RESID 20 (H): H 7.545 7.545 8.552 -1.007 RESID 21 (S): N 115.523 115.523 115.556 -0.033 RESID 21 (S): HA 4.865 4.865 4.420 0.445 RESID 21 (S): CA 57.689 57.689 59.234 -1.545 RESID 21 (S): CB 66.139 66.139 64.147 1.992 RESID 21 (S): H 8.156 8.156 7.279 0.877 RESID 22 (R): N 125.719 125.719 121.063 4.656 RESID 22 (R): HA 4.402 4.402 4.493 -0.091 RESID 22 (R): CA 56.964 56.964 55.807 1.157 RESID 22 (R): CB 29.771 29.771 30.518 -0.747 RESID 22 (R): H 9.179 9.179 8.511 0.668 RESID 23 (C): N 116.539 116.539 117.996 -1.457 RESID 23 (C): HA 4.504 4.504 4.665 -0.161 RESID 23 (C): CA 56.750 56.750 58.983 -2.233 RESID 23 (C): CB 44.086 44.086 26.826 17.260 RESID 23 (C): H 8.354 8.354 8.656 -0.302 N HA C CA CB H RESID 3 (E): 0.155 0.095 ----- -0.617 0.694 -0.196 RESID 4 (R): 1.974 0.196 ----- -0.326 1.496 0.532 RESID 5 (C): -1.185 0.526 ----- -7.194 13.137 -0.105 RESID 6 (C): -4.390 0.277 ----- -5.043 16.780 -0.059 RESID 7 (K): 3.257 0.164 ----- -1.170 0.371 0.317 RESID 8 (N): 3.694 -0.021 ----- -0.141 -2.308 0.635 RESID 9 (G): -1.805 ----- ----- -1.224 ----- -0.411 RESID 10 (K): -2.152 0.240 ----- -0.938 -2.244 0.282 RESID 11 (R): 3.933 0.021 ----- -0.368 -0.397 0.604 RESID 12 (G): 1.214 ----- ----- -0.152 ----- 0.611 RESID 13 (C): -1.458 0.488 ----- -3.986 18.581 0.534 RESID 14 (G): -3.808 ----- ----- -0.692 ----- 0.723 RESID 15 (R): -1.567 -0.302 ----- 0.672 -0.092 -0.195 RESID 16 (W): -0.948 0.026 ----- 1.447 -0.435 0.578 RESID 17 (C): 0.242 0.029 ----- -1.555 12.213 0.246 RESID 18 (R): 1.884 -0.251 ----- 0.860 -0.464 0.210 RESID 19 (D): 0.900 -0.142 ----- -0.908 -0.939 -0.429 RESID 20 (H): -3.729 0.158 ----- -0.701 -1.360 -1.007 RESID 21 (S): -0.033 0.445 ----- -1.545 1.992 0.877 RESID 22 (R): 4.656 -0.091 ----- 1.157 -0.747 0.668 RESID 23 (C): -1.457 -0.161 ----- -2.233 17.260 -0.302 DATA CS_STAT_INFO N RMS: 2.500 ppm Count: 22 Average Difference: 0.088 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 26 Average Difference: -0.113 +/- 0.254 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: 2.273 ppm Count: 22 Average Difference: 1.122 +/- 2.023 ppm DATA CS_STAT_INFO CB RMS: 8.391 ppm Count: 18 Average Difference: -4.085 +/- 7.542 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 22 Average Difference: -0.195 +/- 0.479 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.101 113.101 112.386 0.715 RESID 2 (G): CA 45.400 45.400 45.799 -0.399 RESID 2 (G): H 8.729 8.729 8.665 0.064 RESID 3 (E): N 121.656 121.656 122.334 -0.678 RESID 3 (E): HA 4.115 4.115 3.867 0.248 RESID 3 (E): CA 58.528 58.528 59.249 -0.721 RESID 3 (E): CB 29.582 29.582 29.204 0.378 RESID 3 (E): H 8.866 8.866 8.199 0.667 RESID 4 (R): N 121.188 121.188 120.643 0.545 RESID 4 (R): HA 4.345 4.345 4.110 0.235 RESID 4 (R): CA 56.846 56.846 58.421 -1.575 RESID 4 (R): CB 30.275 30.275 29.087 1.188 RESID 4 (R): H 8.778 8.778 8.647 0.131 RESID 5 (C): N 118.492 118.492 118.128 0.364 RESID 5 (C): HA 4.793 4.793 4.272 0.521 RESID 5 (C): CA 56.003 56.003 63.239 -7.237 RESID 5 (C): CB 39.191 39.191 25.901 13.290 RESID 5 (C): H 8.483 8.483 8.864 -0.381 RESID 6 (C): N 114.976 114.976 118.832 -3.856 RESID 6 (C): HA 4.506 4.506 4.296 0.210 RESID 6 (C): CA 56.808 56.808 60.741 -3.933 RESID 6 (C): CB 42.915 42.915 26.007 16.908 RESID 6 (C): H 8.506 8.506 8.165 0.341 RESID 7 (K): N 120.758 120.758 117.402 3.356 RESID 7 (K): HA 4.313 4.313 4.169 0.144 RESID 7 (K): CA 56.888 56.888 57.797 -0.909 RESID 7 (K): CB 32.691 32.691 32.290 0.401 RESID 7 (K): H 8.003 8.003 7.813 0.190 RESID 8 (N): N 118.023 118.023 114.482 3.541 RESID 8 (N): HA 4.809 4.809 4.858 -0.049 RESID 8 (N): CA 53.017 53.017 53.039 -0.022 RESID 8 (N): CB 38.733 38.733 41.283 -2.550 RESID 8 (N): H 8.635 8.635 7.822 0.813 RESID 9 (G): N 108.647 108.647 110.147 -1.500 RESID 9 (G): CA 45.431 45.431 46.856 -1.425 RESID 9 (G): H 8.273 8.273 8.366 -0.093 RESID 10 (K): N 121.969 121.969 125.237 -3.268 RESID 10 (K): HA 4.285 4.285 4.020 0.265 RESID 10 (K): CA 57.307 57.307 58.341 -1.034 RESID 10 (K): CB 30.004 30.004 31.844 -1.840 RESID 10 (K): H 8.595 8.595 8.605 -0.010 RESID 11 (R): N 119.937 119.937 117.450 2.487 RESID 11 (R): HA 4.270 4.270 4.199 0.071 RESID 11 (R): CA 57.382 57.382 57.308 0.074 RESID 11 (R): CB 30.037 30.037 30.382 -0.345 RESID 11 (R): H 8.377 8.377 7.758 0.619 RESID 12 (G): N 107.866 107.866 105.427 2.439 RESID 12 (G): CA 45.191 45.191 44.552 0.639 RESID 12 (G): H 8.045 8.045 7.801 0.244 RESID 13 (C): N 118.687 118.687 121.023 -2.336 RESID 13 (C): HA 4.706 4.706 4.440 0.266 RESID 13 (C): CA 56.393 56.393 60.199 -3.806 RESID 13 (C): CB 43.530 43.530 24.812 18.718 RESID 13 (C): H 8.174 8.174 7.398 0.776 RESID 14 (G): N 111.655 111.655 113.857 -2.202 RESID 14 (G): CA 44.357 44.357 45.264 -0.907 RESID 14 (G): H 8.595 8.595 7.730 0.865 RESID 15 (R): N 119.859 119.859 120.437 -0.578 RESID 15 (R): HA 3.807 3.807 4.063 -0.256 RESID 15 (R): CA 60.024 60.024 59.124 0.899 RESID 15 (R): CB 30.106 30.106 30.268 -0.162 RESID 15 (R): H 8.603 8.603 8.769 -0.166 RESID 16 (W): N 118.804 118.804 121.666 -2.862 RESID 16 (W): HA 4.409 4.409 4.466 -0.057 RESID 16 (W): CA 62.774 62.774 61.412 1.362 RESID 16 (W): CB 28.631 28.631 29.116 -0.485 RESID 16 (W): H 8.771 8.771 8.192 0.579 RESID 17 (C): N 118.922 118.922 119.409 -0.487 RESID 17 (C): HA 4.434 4.434 4.037 0.397 RESID 17 (C): CA 59.097 59.097 62.109 -3.012 RESID 17 (C): CB 38.378 38.378 26.265 12.113 RESID 17 (C): H 9.036 9.036 8.237 0.799 RESID 18 (R): N 122.086 122.086 121.134 0.952 RESID 18 (R): HA 3.945 3.945 3.943 0.002 RESID 18 (R): CA 59.951 59.951 60.182 -0.231 RESID 18 (R): CB 29.969 29.969 30.023 -0.055 RESID 18 (R): H 8.843 8.843 8.826 0.017 RESID 19 (D): N 116.226 116.226 118.171 -1.945 RESID 19 (D): HA 4.433 4.433 4.621 -0.188 RESID 19 (D): CA 55.196 55.196 56.782 -1.586 RESID 19 (D): CB 40.879 40.879 41.435 -0.556 RESID 19 (D): H 7.696 7.696 8.462 -0.766 RESID 20 (H): N 113.726 113.726 118.533 -4.807 RESID 20 (H): HA 4.503 4.503 4.483 0.020 RESID 20 (H): CA 56.641 56.641 57.359 -0.718 RESID 20 (H): CB 28.971 28.971 30.325 -1.354 RESID 20 (H): H 7.545 7.545 8.834 -1.289 RESID 21 (S): N 115.523 115.523 113.550 1.973 RESID 21 (S): HA 4.865 4.865 4.634 0.231 RESID 21 (S): CA 57.689 57.689 57.691 -0.002 RESID 21 (S): CB 66.139 66.139 64.539 1.600 RESID 21 (S): H 8.156 8.156 8.649 -0.493 RESID 22 (R): N 125.719 125.719 127.025 -1.306 RESID 22 (R): HA 4.402 4.402 4.269 0.133 RESID 22 (R): CA 56.964 56.964 57.218 -0.253 RESID 22 (R): CB 29.771 29.771 28.557 1.214 RESID 22 (R): H 9.179 9.179 8.831 0.348 RESID 23 (C): N 116.539 116.539 121.381 -4.842 RESID 23 (C): HA 4.504 4.504 4.695 -0.191 RESID 23 (C): CA 56.750 56.750 58.522 -1.772 RESID 23 (C): CB 44.086 44.086 27.345 16.741 RESID 23 (C): H 8.354 8.354 8.604 -0.250 N HA C CA CB H RESID 3 (E): -0.678 0.248 ----- -0.721 0.378 0.667 RESID 4 (R): 0.545 0.235 ----- -1.575 1.188 0.131 RESID 5 (C): 0.364 0.521 ----- -7.237 13.290 -0.381 RESID 6 (C): -3.856 0.210 ----- -3.933 16.908 0.341 RESID 7 (K): 3.356 0.144 ----- -0.909 0.401 0.190 RESID 8 (N): 3.541 -0.049 ----- -0.022 -2.550 0.813 RESID 9 (G): -1.500 ----- ----- -1.425 ----- -0.093 RESID 10 (K): -3.268 0.265 ----- -1.034 -1.840 -0.010 RESID 11 (R): 2.487 0.071 ----- 0.074 -0.345 0.619 RESID 12 (G): 2.439 ----- ----- 0.639 ----- 0.244 RESID 13 (C): -2.336 0.266 ----- -3.806 18.718 0.776 RESID 14 (G): -2.202 ----- ----- -0.907 ----- 0.865 RESID 15 (R): -0.578 -0.256 ----- 0.899 -0.162 -0.166 RESID 16 (W): -2.862 -0.057 ----- 1.362 -0.485 0.579 RESID 17 (C): -0.487 0.397 ----- -3.012 12.113 0.799 RESID 18 (R): 0.952 0.002 ----- -0.231 -0.055 0.017 RESID 19 (D): -1.945 -0.188 ----- -1.586 -0.556 -0.766 RESID 20 (H): -4.807 0.020 ----- -0.718 -1.354 -1.289 RESID 21 (S): 1.973 0.231 ----- -0.002 1.600 -0.493 RESID 22 (R): -1.306 0.133 ----- -0.253 1.214 0.348 RESID 23 (C): -4.842 -0.191 ----- -1.772 16.741 -0.250 DATA CS_STAT_INFO N RMS: 2.532 ppm Count: 22 Average Difference: 0.650 +/- 2.505 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 26 Average Difference: -0.090 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.222 ppm Count: 22 Average Difference: 1.208 +/- 1.910 ppm DATA CS_STAT_INFO CB RMS: 8.360 ppm Count: 18 Average Difference: -4.178 +/- 7.451 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 22 Average Difference: -0.137 +/- 0.556 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.101 113.101 109.491 3.610 RESID 2 (G): CA 45.400 45.400 45.714 -0.314 RESID 2 (G): H 8.729 8.729 8.952 -0.223 RESID 3 (E): N 121.656 121.656 122.144 -0.488 RESID 3 (E): HA 4.115 4.115 3.916 0.199 RESID 3 (E): CA 58.528 58.528 58.843 -0.315 RESID 3 (E): CB 29.582 29.582 28.955 0.627 RESID 3 (E): H 8.866 8.866 8.878 -0.012 RESID 4 (R): N 121.188 121.188 120.005 1.183 RESID 4 (R): HA 4.345 4.345 4.118 0.227 RESID 4 (R): CA 56.846 56.846 58.509 -1.663 RESID 4 (R): CB 30.275 30.275 29.229 1.046 RESID 4 (R): H 8.778 8.778 8.589 0.189 RESID 5 (C): N 118.492 118.492 119.255 -0.763 RESID 5 (C): HA 4.793 4.793 4.253 0.540 RESID 5 (C): CA 56.003 56.003 63.297 -7.294 RESID 5 (C): CB 39.191 39.191 26.042 13.149 RESID 5 (C): H 8.483 8.483 8.735 -0.252 RESID 6 (C): N 114.976 114.976 119.224 -4.248 RESID 6 (C): HA 4.506 4.506 4.269 0.237 RESID 6 (C): CA 56.808 56.808 62.002 -5.194 RESID 6 (C): CB 42.915 42.915 26.212 16.703 RESID 6 (C): H 8.506 8.506 8.488 0.018 RESID 7 (K): N 120.758 120.758 118.355 2.403 RESID 7 (K): HA 4.313 4.313 4.238 0.075 RESID 7 (K): CA 56.888 56.888 58.175 -1.287 RESID 7 (K): CB 32.691 32.691 32.515 0.176 RESID 7 (K): H 8.003 8.003 7.879 0.124 RESID 8 (N): N 118.023 118.023 116.343 1.680 RESID 8 (N): HA 4.809 4.809 4.664 0.145 RESID 8 (N): CA 53.017 53.017 54.919 -1.901 RESID 8 (N): CB 38.733 38.733 40.496 -1.763 RESID 8 (N): H 8.635 8.635 8.149 0.486 RESID 9 (G): N 108.647 108.647 109.906 -1.259 RESID 9 (G): CA 45.431 45.431 46.883 -1.452 RESID 9 (G): H 8.273 8.273 8.996 -0.723 RESID 10 (K): N 121.969 121.969 125.000 -3.031 RESID 10 (K): HA 4.285 4.285 4.014 0.271 RESID 10 (K): CA 57.307 57.307 58.743 -1.436 RESID 10 (K): CB 30.004 30.004 32.459 -2.455 RESID 10 (K): H 8.595 8.595 8.108 0.487 RESID 11 (R): N 119.937 119.937 116.673 3.264 RESID 11 (R): HA 4.270 4.270 4.299 -0.029 RESID 11 (R): CA 57.382 57.382 56.824 0.558 RESID 11 (R): CB 30.037 30.037 30.541 -0.504 RESID 11 (R): H 8.377 8.377 7.689 0.688 RESID 12 (G): N 107.866 107.866 108.292 -0.426 RESID 12 (G): CA 45.191 45.191 45.299 -0.108 RESID 12 (G): H 8.045 8.045 7.923 0.122 RESID 13 (C): N 118.687 118.687 120.061 -1.374 RESID 13 (C): HA 4.706 4.706 4.246 0.460 RESID 13 (C): CA 56.393 56.393 61.514 -5.121 RESID 13 (C): CB 43.530 43.530 25.533 17.997 RESID 13 (C): H 8.174 8.174 8.254 -0.080 RESID 14 (G): N 111.655 111.655 112.391 -0.736 RESID 14 (G): CA 44.357 44.357 44.820 -0.463 RESID 14 (G): H 8.595 8.595 7.827 0.768 RESID 15 (R): N 119.859 119.859 119.608 0.251 RESID 15 (R): HA 3.807 3.807 4.048 -0.241 RESID 15 (R): CA 60.024 60.024 59.102 0.922 RESID 15 (R): CB 30.106 30.106 30.468 -0.362 RESID 15 (R): H 8.603 8.603 8.734 -0.131 RESID 16 (W): N 118.804 118.804 122.094 -3.290 RESID 16 (W): HA 4.409 4.409 4.554 -0.145 RESID 16 (W): CA 62.774 62.774 60.967 1.807 RESID 16 (W): CB 28.631 28.631 29.331 -0.700 RESID 16 (W): H 8.771 8.771 8.056 0.715 RESID 17 (C): N 118.922 118.922 120.375 -1.453 RESID 17 (C): HA 4.434 4.434 4.141 0.293 RESID 17 (C): CA 59.097 59.097 61.038 -1.941 RESID 17 (C): CB 38.378 38.378 25.652 12.726 RESID 17 (C): H 9.036 9.036 8.778 0.258 RESID 18 (R): N 122.086 122.086 120.148 1.938 RESID 18 (R): HA 3.945 3.945 3.941 0.004 RESID 18 (R): CA 59.951 59.951 60.146 -0.195 RESID 18 (R): CB 29.969 29.969 30.225 -0.256 RESID 18 (R): H 8.843 8.843 8.618 0.225 RESID 19 (D): N 116.226 116.226 115.211 1.015 RESID 19 (D): HA 4.433 4.433 4.497 -0.064 RESID 19 (D): CA 55.196 55.196 55.527 -0.331 RESID 19 (D): CB 40.879 40.879 41.400 -0.521 RESID 19 (D): H 7.696 7.696 7.869 -0.173 RESID 20 (H): N 113.726 113.726 116.002 -2.276 RESID 20 (H): HA 4.503 4.503 4.540 -0.037 RESID 20 (H): CA 56.641 56.641 56.182 0.459 RESID 20 (H): CB 28.971 28.971 30.176 -1.205 RESID 20 (H): H 7.545 7.545 8.504 -0.959 RESID 21 (S): N 115.523 115.523 113.499 2.024 RESID 21 (S): HA 4.865 4.865 4.727 0.138 RESID 21 (S): CA 57.689 57.689 57.010 0.679 RESID 21 (S): CB 66.139 66.139 65.827 0.312 RESID 21 (S): H 8.156 8.156 8.087 0.069 RESID 22 (R): N 125.719 125.719 120.807 4.912 RESID 22 (R): HA 4.402 4.402 4.528 -0.126 RESID 22 (R): CA 56.964 56.964 55.788 1.176 RESID 22 (R): CB 29.771 29.771 29.495 0.276 RESID 22 (R): H 9.179 9.179 8.453 0.726 RESID 23 (C): N 116.539 116.539 119.082 -2.543 RESID 23 (C): HA 4.504 4.504 4.724 -0.220 RESID 23 (C): CA 56.750 56.750 59.233 -2.483 RESID 23 (C): CB 44.086 44.086 26.405 17.680 RESID 23 (C): H 8.354 8.354 8.537 -0.183 N HA C CA CB H RESID 3 (E): -0.488 0.199 ----- -0.315 0.627 -0.012 RESID 4 (R): 1.183 0.227 ----- -1.663 1.046 0.189 RESID 5 (C): -0.763 0.540 ----- -7.294 13.149 -0.252 RESID 6 (C): -4.248 0.237 ----- -5.194 16.703 0.018 RESID 7 (K): 2.403 0.075 ----- -1.287 0.176 0.124 RESID 8 (N): 1.680 0.145 ----- -1.901 -1.763 0.486 RESID 9 (G): -1.259 ----- ----- -1.452 ----- -0.723 RESID 10 (K): -3.031 0.271 ----- -1.436 -2.455 0.487 RESID 11 (R): 3.264 -0.029 ----- 0.558 -0.504 0.688 RESID 12 (G): -0.426 ----- ----- -0.108 ----- 0.122 RESID 13 (C): -1.374 0.460 ----- -5.121 17.997 -0.080 RESID 14 (G): -0.736 ----- ----- -0.463 ----- 0.768 RESID 15 (R): 0.251 -0.241 ----- 0.922 -0.362 -0.131 RESID 16 (W): -3.290 -0.145 ----- 1.807 -0.700 0.715 RESID 17 (C): -1.453 0.293 ----- -1.941 12.726 0.258 RESID 18 (R): 1.938 0.004 ----- -0.195 -0.256 0.225 RESID 19 (D): 1.015 -0.064 ----- -0.331 -0.521 -0.173 RESID 20 (H): -2.276 -0.037 ----- 0.459 -1.205 -0.959 RESID 21 (S): 2.024 0.138 ----- 0.679 0.312 0.069 RESID 22 (R): 4.912 -0.126 ----- 1.176 0.276 0.726 RESID 23 (C): -2.543 -0.220 ----- -2.483 17.680 -0.183 DATA CS_STAT_INFO N RMS: 2.370 ppm Count: 22 Average Difference: -0.018 +/- 2.426 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 26 Average Difference: -0.099 +/- 0.258 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: 2.483 ppm Count: 22 Average Difference: 1.177 +/- 2.237 ppm DATA CS_STAT_INFO CB RMS: 8.379 ppm Count: 18 Average Difference: -4.051 +/- 7.547 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 22 Average Difference: -0.097 +/- 0.447 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.101 113.101 110.492 2.609 RESID 2 (G): CA 45.400 45.400 45.588 -0.188 RESID 2 (G): H 8.729 8.729 8.775 -0.046 RESID 3 (E): N 121.656 121.656 120.662 0.994 RESID 3 (E): HA 4.115 4.115 4.022 0.093 RESID 3 (E): CA 58.528 58.528 59.119 -0.591 RESID 3 (E): CB 29.582 29.582 29.018 0.564 RESID 3 (E): H 8.866 8.866 8.946 -0.080 RESID 4 (R): N 121.188 121.188 119.979 1.209 RESID 4 (R): HA 4.345 4.345 4.118 0.227 RESID 4 (R): CA 56.846 56.846 58.673 -1.827 RESID 4 (R): CB 30.275 30.275 29.096 1.179 RESID 4 (R): H 8.778 8.778 8.373 0.405 RESID 5 (C): N 118.492 118.492 118.664 -0.172 RESID 5 (C): HA 4.793 4.793 4.358 0.435 RESID 5 (C): CA 56.003 56.003 62.464 -6.461 RESID 5 (C): CB 39.191 39.191 25.610 13.581 RESID 5 (C): H 8.483 8.483 8.223 0.260 RESID 6 (C): N 114.976 114.976 119.263 -4.287 RESID 6 (C): HA 4.506 4.506 4.300 0.206 RESID 6 (C): CA 56.808 56.808 61.794 -4.986 RESID 6 (C): CB 42.915 42.915 26.516 16.399 RESID 6 (C): H 8.506 8.506 7.881 0.625 RESID 7 (K): N 120.758 120.758 118.524 2.234 RESID 7 (K): HA 4.313 4.313 4.057 0.256 RESID 7 (K): CA 56.888 56.888 58.721 -1.833 RESID 7 (K): CB 32.691 32.691 32.457 0.234 RESID 7 (K): H 8.003 8.003 8.458 -0.455 RESID 8 (N): N 118.023 118.023 114.471 3.552 RESID 8 (N): HA 4.809 4.809 4.825 -0.016 RESID 8 (N): CA 53.017 53.017 53.533 -0.516 RESID 8 (N): CB 38.733 38.733 40.565 -1.832 RESID 8 (N): H 8.635 8.635 7.761 0.874 RESID 9 (G): N 108.647 108.647 110.238 -1.591 RESID 9 (G): CA 45.431 45.431 46.770 -1.339 RESID 9 (G): H 8.273 8.273 8.685 -0.412 RESID 10 (K): N 121.969 121.969 125.163 -3.194 RESID 10 (K): HA 4.285 4.285 4.104 0.181 RESID 10 (K): CA 57.307 57.307 58.549 -1.242 RESID 10 (K): CB 30.004 30.004 32.399 -2.395 RESID 10 (K): H 8.595 8.595 8.358 0.237 RESID 11 (R): N 119.937 119.937 116.860 3.077 RESID 11 (R): HA 4.270 4.270 4.348 -0.078 RESID 11 (R): CA 57.382 57.382 57.186 0.196 RESID 11 (R): CB 30.037 30.037 30.613 -0.576 RESID 11 (R): H 8.377 8.377 7.614 0.763 RESID 12 (G): N 107.866 107.866 106.720 1.146 RESID 12 (G): CA 45.191 45.191 45.252 -0.060 RESID 12 (G): H 8.045 8.045 7.653 0.392 RESID 13 (C): N 118.687 118.687 118.347 0.340 RESID 13 (C): HA 4.706 4.706 4.316 0.390 RESID 13 (C): CA 56.393 56.393 61.290 -4.897 RESID 13 (C): CB 43.530 43.530 26.788 16.742 RESID 13 (C): H 8.174 8.174 7.543 0.631 RESID 14 (G): N 111.655 111.655 107.544 4.111 RESID 14 (G): CA 44.357 44.357 44.834 -0.477 RESID 14 (G): H 8.595 8.595 7.752 0.843 RESID 15 (R): N 119.859 119.859 121.367 -1.508 RESID 15 (R): HA 3.807 3.807 4.134 -0.327 RESID 15 (R): CA 60.024 60.024 59.398 0.626 RESID 15 (R): CB 30.106 30.106 30.158 -0.052 RESID 15 (R): H 8.603 8.603 8.888 -0.285 RESID 16 (W): N 118.804 118.804 119.724 -0.920 RESID 16 (W): HA 4.409 4.409 4.409 -0.000 RESID 16 (W): CA 62.774 62.774 61.047 1.727 RESID 16 (W): CB 28.631 28.631 28.968 -0.337 RESID 16 (W): H 8.771 8.771 7.778 0.993 RESID 17 (C): N 118.922 118.922 120.224 -1.302 RESID 17 (C): HA 4.434 4.434 4.093 0.341 RESID 17 (C): CA 59.097 59.097 60.729 -1.632 RESID 17 (C): CB 38.378 38.378 25.777 12.601 RESID 17 (C): H 9.036 9.036 8.830 0.206 RESID 18 (R): N 122.086 122.086 119.818 2.268 RESID 18 (R): HA 3.945 3.945 3.955 -0.010 RESID 18 (R): CA 59.951 59.951 59.814 0.137 RESID 18 (R): CB 29.969 29.969 30.002 -0.033 RESID 18 (R): H 8.843 8.843 8.795 0.048 RESID 19 (D): N 116.226 116.226 116.511 -0.285 RESID 19 (D): HA 4.433 4.433 4.566 -0.133 RESID 19 (D): CA 55.196 55.196 55.457 -0.261 RESID 19 (D): CB 40.879 40.879 42.053 -1.175 RESID 19 (D): H 7.696 7.696 7.792 -0.096 RESID 20 (H): N 113.726 113.726 115.927 -2.201 RESID 20 (H): HA 4.503 4.503 4.500 0.003 RESID 20 (H): CA 56.641 56.641 56.475 0.166 RESID 20 (H): CB 28.971 28.971 30.122 -1.151 RESID 20 (H): H 7.545 7.545 8.608 -1.063 RESID 21 (S): N 115.523 115.523 114.263 1.260 RESID 21 (S): HA 4.865 4.865 4.677 0.188 RESID 21 (S): CA 57.689 57.689 57.204 0.485 RESID 21 (S): CB 66.139 66.139 65.012 1.127 RESID 21 (S): H 8.156 8.156 8.175 -0.019 RESID 22 (R): N 125.719 125.719 123.334 2.385 RESID 22 (R): HA 4.402 4.402 4.457 -0.055 RESID 22 (R): CA 56.964 56.964 55.174 1.790 RESID 22 (R): CB 29.771 29.771 28.429 1.342 RESID 22 (R): H 9.179 9.179 8.509 0.670 RESID 23 (C): N 116.539 116.539 119.017 -2.478 RESID 23 (C): HA 4.504 4.504 4.689 -0.185 RESID 23 (C): CA 56.750 56.750 58.789 -2.039 RESID 23 (C): CB 44.086 44.086 26.340 17.746 RESID 23 (C): H 8.354 8.354 8.512 -0.158 N HA C CA CB H RESID 3 (E): 0.994 0.093 ----- -0.591 0.564 -0.080 RESID 4 (R): 1.209 0.227 ----- -1.827 1.179 0.405 RESID 5 (C): -0.172 0.435 ----- -6.461 13.581 0.260 RESID 6 (C): -4.287 0.206 ----- -4.986 16.399 0.625 RESID 7 (K): 2.234 0.256 ----- -1.833 0.234 -0.455 RESID 8 (N): 3.552 -0.016 ----- -0.516 -1.832 0.874 RESID 9 (G): -1.591 ----- ----- -1.339 ----- -0.412 RESID 10 (K): -3.194 0.181 ----- -1.242 -2.395 0.237 RESID 11 (R): 3.077 -0.078 ----- 0.196 -0.576 0.763 RESID 12 (G): 1.146 ----- ----- -0.060 ----- 0.392 RESID 13 (C): 0.340 0.390 ----- -4.897 16.742 0.631 RESID 14 (G): 4.111 ----- ----- -0.477 ----- 0.843 RESID 15 (R): -1.508 -0.327 ----- 0.626 -0.052 -0.285 RESID 16 (W): -0.920 -0.000 ----- 1.727 -0.337 0.993 RESID 17 (C): -1.302 0.341 ----- -1.632 12.601 0.206 RESID 18 (R): 2.268 -0.010 ----- 0.137 -0.033 0.048 RESID 19 (D): -0.285 -0.133 ----- -0.261 -1.175 -0.096 RESID 20 (H): -2.201 0.003 ----- 0.166 -1.151 -1.063 RESID 21 (S): 1.260 0.188 ----- 0.485 1.127 -0.019 RESID 22 (R): 2.385 -0.055 ----- 1.790 1.342 0.670 RESID 23 (C): -2.478 -0.185 ----- -2.039 17.746 -0.158 DATA CS_STAT_INFO N RMS: 2.277 ppm Count: 22 Average Difference: -0.329 +/- 2.306 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 26 Average Difference: -0.117 +/- 0.236 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: 2.289 ppm Count: 22 Average Difference: 1.056 +/- 2.079 ppm DATA CS_STAT_INFO CB RMS: 8.248 ppm Count: 18 Average Difference: -4.109 +/- 7.359 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 22 Average Difference: -0.197 +/- 0.514 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.101 113.101 112.530 0.571 RESID 2 (G): CA 45.400 45.400 45.814 -0.414 RESID 2 (G): H 8.729 8.729 8.232 0.497 RESID 3 (E): N 121.656 121.656 121.124 0.532 RESID 3 (E): HA 4.115 4.115 4.146 -0.031 RESID 3 (E): CA 58.528 58.528 59.015 -0.487 RESID 3 (E): CB 29.582 29.582 29.406 0.176 RESID 3 (E): H 8.866 8.866 8.747 0.119 RESID 4 (R): N 121.188 121.188 117.727 3.461 RESID 4 (R): HA 4.345 4.345 4.258 0.087 RESID 4 (R): CA 56.846 56.846 57.497 -0.651 RESID 4 (R): CB 30.275 30.275 29.088 1.187 RESID 4 (R): H 8.778 8.778 8.291 0.487 RESID 5 (C): N 118.492 118.492 118.470 0.022 RESID 5 (C): HA 4.793 4.793 4.464 0.329 RESID 5 (C): CA 56.003 56.003 62.173 -6.170 RESID 5 (C): CB 39.191 39.191 26.801 12.390 RESID 5 (C): H 8.483 8.483 7.587 0.896 RESID 6 (C): N 114.976 114.976 120.074 -5.098 RESID 6 (C): HA 4.506 4.506 4.247 0.259 RESID 6 (C): CA 56.808 56.808 62.393 -5.585 RESID 6 (C): CB 42.915 42.915 26.343 16.572 RESID 6 (C): H 8.506 8.506 8.525 -0.019 RESID 7 (K): N 120.758 120.758 117.364 3.394 RESID 7 (K): HA 4.313 4.313 4.150 0.163 RESID 7 (K): CA 56.888 56.888 58.203 -1.315 RESID 7 (K): CB 32.691 32.691 32.298 0.393 RESID 7 (K): H 8.003 8.003 7.794 0.209 RESID 8 (N): N 118.023 118.023 114.796 3.227 RESID 8 (N): HA 4.809 4.809 4.830 -0.021 RESID 8 (N): CA 53.017 53.017 53.281 -0.264 RESID 8 (N): CB 38.733 38.733 40.951 -2.218 RESID 8 (N): H 8.635 8.635 7.750 0.885 RESID 9 (G): N 108.647 108.647 110.610 -1.963 RESID 9 (G): CA 45.431 45.431 46.690 -1.259 RESID 9 (G): H 8.273 8.273 8.915 -0.642 RESID 10 (K): N 121.969 121.969 124.486 -2.517 RESID 10 (K): HA 4.285 4.285 4.055 0.230 RESID 10 (K): CA 57.307 57.307 58.530 -1.223 RESID 10 (K): CB 30.004 30.004 32.282 -2.278 RESID 10 (K): H 8.595 8.595 8.285 0.310 RESID 11 (R): N 119.937 119.937 116.316 3.621 RESID 11 (R): HA 4.270 4.270 4.388 -0.118 RESID 11 (R): CA 57.382 57.382 56.943 0.439 RESID 11 (R): CB 30.037 30.037 30.467 -0.430 RESID 11 (R): H 8.377 8.377 7.748 0.629 RESID 12 (G): N 107.866 107.866 107.689 0.177 RESID 12 (G): CA 45.191 45.191 45.363 -0.172 RESID 12 (G): H 8.045 8.045 7.789 0.256 RESID 13 (C): N 118.687 118.687 121.019 -2.332 RESID 13 (C): HA 4.706 4.706 4.110 0.596 RESID 13 (C): CA 56.393 56.393 60.735 -4.342 RESID 13 (C): CB 43.530 43.530 25.381 18.149 RESID 13 (C): H 8.174 8.174 8.061 0.113 RESID 14 (G): N 111.655 111.655 112.854 -1.199 RESID 14 (G): CA 44.357 44.357 44.834 -0.477 RESID 14 (G): H 8.595 8.595 7.612 0.983 RESID 15 (R): N 119.859 119.859 121.325 -1.466 RESID 15 (R): HA 3.807 3.807 4.013 -0.206 RESID 15 (R): CA 60.024 60.024 59.254 0.770 RESID 15 (R): CB 30.106 30.106 30.236 -0.130 RESID 15 (R): H 8.603 8.603 8.775 -0.172 RESID 16 (W): N 118.804 118.804 122.144 -3.340 RESID 16 (W): HA 4.409 4.409 4.496 -0.087 RESID 16 (W): CA 62.774 62.774 61.448 1.326 RESID 16 (W): CB 28.631 28.631 29.201 -0.570 RESID 16 (W): H 8.771 8.771 8.070 0.701 RESID 17 (C): N 118.922 118.922 119.869 -0.947 RESID 17 (C): HA 4.434 4.434 4.086 0.348 RESID 17 (C): CA 59.097 59.097 60.574 -1.477 RESID 17 (C): CB 38.378 38.378 25.722 12.656 RESID 17 (C): H 9.036 9.036 8.871 0.165 RESID 18 (R): N 122.086 122.086 120.481 1.605 RESID 18 (R): HA 3.945 3.945 4.269 -0.324 RESID 18 (R): CA 59.951 59.951 59.552 0.399 RESID 18 (R): CB 29.969 29.969 30.004 -0.035 RESID 18 (R): H 8.843 8.843 8.850 -0.007 RESID 19 (D): N 116.226 116.226 115.912 0.314 RESID 19 (D): HA 4.433 4.433 4.580 -0.147 RESID 19 (D): CA 55.196 55.196 55.581 -0.385 RESID 19 (D): CB 40.879 40.879 42.136 -1.257 RESID 19 (D): H 7.696 7.696 8.045 -0.349 RESID 20 (H): N 113.726 113.726 116.757 -3.031 RESID 20 (H): HA 4.503 4.503 4.451 0.052 RESID 20 (H): CA 56.641 56.641 56.507 0.134 RESID 20 (H): CB 28.971 28.971 30.225 -1.254 RESID 20 (H): H 7.545 7.545 8.522 -0.977 RESID 21 (S): N 115.523 115.523 115.368 0.155 RESID 21 (S): HA 4.865 4.865 4.559 0.306 RESID 21 (S): CA 57.689 57.689 57.283 0.406 RESID 21 (S): CB 66.139 66.139 64.409 1.730 RESID 21 (S): H 8.156 8.156 8.451 -0.295 RESID 22 (R): N 125.719 125.719 126.958 -1.239 RESID 22 (R): HA 4.402 4.402 4.292 0.110 RESID 22 (R): CA 56.964 56.964 56.330 0.634 RESID 22 (R): CB 29.771 29.771 27.684 2.087 RESID 22 (R): H 9.179 9.179 8.890 0.289 RESID 23 (C): N 116.539 116.539 119.564 -3.025 RESID 23 (C): HA 4.504 4.504 4.657 -0.153 RESID 23 (C): CA 56.750 56.750 58.696 -1.946 RESID 23 (C): CB 44.086 44.086 26.852 17.234 RESID 23 (C): H 8.354 8.354 8.623 -0.269 N HA C CA CB H RESID 3 (E): 0.532 -0.031 ----- -0.487 0.176 0.119 RESID 4 (R): 3.461 0.087 ----- -0.651 1.187 0.487 RESID 5 (C): 0.022 0.329 ----- -6.170 12.390 0.896 RESID 6 (C): -5.098 0.259 ----- -5.585 16.572 -0.019 RESID 7 (K): 3.394 0.163 ----- -1.315 0.393 0.209 RESID 8 (N): 3.227 -0.021 ----- -0.264 -2.218 0.885 RESID 9 (G): -1.963 ----- ----- -1.259 ----- -0.642 RESID 10 (K): -2.517 0.230 ----- -1.223 -2.278 0.310 RESID 11 (R): 3.621 -0.118 ----- 0.439 -0.430 0.629 RESID 12 (G): 0.177 ----- ----- -0.172 ----- 0.256 RESID 13 (C): -2.332 0.596 ----- -4.342 18.149 0.113 RESID 14 (G): -1.199 ----- ----- -0.477 ----- 0.983 RESID 15 (R): -1.466 -0.206 ----- 0.770 -0.130 -0.172 RESID 16 (W): -3.340 -0.087 ----- 1.326 -0.570 0.701 RESID 17 (C): -0.947 0.348 ----- -1.477 12.656 0.165 RESID 18 (R): 1.605 -0.324 ----- 0.399 -0.035 -0.007 RESID 19 (D): 0.314 -0.147 ----- -0.385 -1.257 -0.349 RESID 20 (H): -3.031 0.052 ----- 0.134 -1.254 -0.977 RESID 21 (S): 0.155 0.306 ----- 0.406 1.730 -0.295 RESID 22 (R): -1.239 0.110 ----- 0.634 2.087 0.289 RESID 23 (C): -3.025 -0.153 ----- -1.946 17.234 -0.269 DATA CS_STAT_INFO N RMS: 2.407 ppm Count: 22 Average Difference: 0.413 +/- 2.427 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 26 Average Difference: -0.062 +/- 0.276 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: 2.169 ppm Count: 22 Average Difference: 1.003 +/- 1.968 ppm DATA CS_STAT_INFO CB RMS: 8.291 ppm Count: 18 Average Difference: -4.133 +/- 7.396 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 22 Average Difference: -0.173 +/- 0.502 ppm