For BMRB entry 17803: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.923 3.923 4.193 -0.270 RESID 2 (I): CA 62.665 62.665 61.398 1.268 RESID 2 (I): H 8.376 8.376 7.922 0.454 RESID 3 (V): HA 3.649 3.649 3.585 0.064 RESID 3 (V): CB 31.695 31.695 30.810 0.885 RESID 3 (V): H 7.917 7.917 7.974 -0.057 RESID 4 (E): HA 4.194 4.194 4.014 0.180 RESID 4 (E): CB 27.922 27.922 28.633 -0.711 RESID 4 (E): H 7.994 7.994 8.853 -0.859 RESID 5 (Q): HA 4.002 4.002 4.217 -0.215 RESID 5 (Q): CA 58.634 58.634 57.886 0.748 RESID 5 (Q): CB 29.215 29.215 28.815 0.400 RESID 5 (Q): H 8.210 8.210 7.921 0.289 RESID 6 (C): HA 4.811 4.811 4.944 -0.133 RESID 6 (C): CA 54.548 54.548 59.019 -4.471 RESID 6 (C): H 8.138 8.138 7.562 0.576 RESID 7 (C): HA 4.762 4.762 4.440 0.322 RESID 7 (C): CA 57.111 57.111 61.311 -4.200 RESID 7 (C): H 8.228 8.228 8.599 -0.371 RESID 8 (T): HA 4.038 4.038 4.295 -0.257 RESID 8 (T): CA 64.343 64.343 63.242 1.101 RESID 8 (T): CB 68.548 68.548 69.389 -0.841 RESID 8 (T): H 8.010 8.010 8.009 0.001 RESID 9 (S): HA 4.668 4.668 4.802 -0.134 RESID 9 (S): CA 56.043 56.043 57.166 -1.123 RESID 9 (S): CB 63.877 63.877 65.962 -2.085 RESID 9 (S): H 7.417 7.417 7.642 -0.225 RESID 10 (I): HA 4.377 4.377 4.107 0.270 RESID 10 (I): CA 59.861 59.861 61.765 -1.904 RESID 10 (I): CB 39.419 39.419 38.320 1.099 RESID 10 (I): H 7.756 7.756 8.248 -0.492 RESID 11 (C): HA 4.985 4.985 5.223 -0.238 RESID 11 (C): CA 52.917 52.917 56.250 -3.333 RESID 11 (C): H 9.351 9.351 8.425 0.926 RESID 12 (S): HA 4.553 4.553 4.801 -0.248 RESID 12 (S): CA 56.396 56.396 56.889 -0.493 RESID 12 (S): CB 65.643 65.643 65.242 0.401 RESID 12 (S): H 8.551 8.551 8.723 -0.172 RESID 13 (L): HA 3.938 3.938 3.891 0.047 RESID 13 (L): CA 58.536 58.536 57.905 0.631 RESID 13 (L): CB 41.364 41.364 40.903 0.461 RESID 13 (L): H 8.596 8.596 8.633 -0.037 RESID 14 (Y): HA 4.116 4.116 4.426 -0.310 RESID 14 (Y): CA 60.260 60.260 60.035 0.225 RESID 14 (Y): CB 37.840 37.840 37.016 0.825 RESID 14 (Y): H 7.477 7.477 7.871 -0.394 RESID 15 (Q): HA 3.937 3.937 3.838 0.099 RESID 15 (Q): CA 58.261 58.261 58.423 -0.162 RESID 15 (Q): CB 29.119 29.119 28.621 0.498 RESID 15 (Q): H 7.521 7.521 7.485 0.036 RESID 16 (L): HA 4.102 4.102 3.828 0.274 RESID 16 (L): CA 58.194 58.194 57.848 0.346 RESID 16 (L): CB 42.033 42.033 41.623 0.410 RESID 16 (L): H 7.979 7.979 8.023 -0.044 RESID 17 (E): HA 4.069 4.069 3.965 0.104 RESID 17 (E): CA 57.854 57.854 59.160 -1.306 RESID 17 (E): CB 27.674 27.674 29.356 -1.682 RESID 17 (E): H 8.067 8.067 8.346 -0.279 RESID 18 (N): HA 4.390 4.390 4.491 -0.101 RESID 18 (N): CA 54.955 54.955 55.786 -0.831 RESID 18 (N): CB 38.497 38.497 38.419 0.078 RESID 18 (N): H 7.474 7.474 7.505 -0.031 RESID 19 (Y): HA 4.379 4.379 4.455 -0.076 RESID 19 (Y): CA 59.467 59.467 59.144 0.323 RESID 19 (Y): CB 38.086 38.086 37.448 0.638 RESID 19 (Y): H 7.853 7.853 8.205 -0.352 RESID 20 (C): HA 4.562 4.562 4.393 0.169 RESID 20 (C): CA 54.523 54.523 60.418 -5.895 RESID 20 (C): CB 36.967 36.967 27.080 9.887 RESID 20 (C): H 7.535 7.535 8.109 -0.574 RESID 21 (N): HA 4.713 4.713 4.755 -0.042 RESID 21 (N): CA 53.087 53.087 53.194 -0.107 RESID 21 (N): CB 38.930 38.930 39.063 -0.133 RESID 21 (N): H 7.968 7.968 7.912 0.056 N HA C CA CB H RESID 3 (V): ----- 0.064 ----- ----- 0.885 -0.057 RESID 4 (E): ----- 0.180 ----- ----- -0.711 -0.859 RESID 5 (Q): ----- -0.215 ----- 0.748 0.400 0.289 RESID 6 (C): ----- -0.133 ----- -4.471 ----- 0.576 RESID 7 (C): ----- 0.322 ----- -4.200 ----- -0.371 RESID 8 (T): ----- -0.257 ----- 1.101 -0.841 0.001 RESID 9 (S): ----- -0.134 ----- -1.123 -2.085 -0.225 RESID 10 (I): ----- 0.270 ----- -1.904 1.099 -0.492 RESID 11 (C): ----- -0.238 ----- -3.333 ----- 0.926 RESID 12 (S): ----- -0.248 ----- -0.493 0.401 -0.172 RESID 13 (L): ----- 0.047 ----- 0.631 0.461 -0.037 RESID 14 (Y): ----- -0.310 ----- 0.225 0.825 -0.394 RESID 15 (Q): ----- 0.099 ----- -0.162 0.498 0.036 RESID 16 (L): ----- 0.274 ----- 0.346 0.410 -0.044 RESID 17 (E): ----- 0.104 ----- -1.306 -1.682 -0.279 RESID 18 (N): ----- -0.101 ----- -0.831 0.078 -0.031 RESID 19 (Y): ----- -0.076 ----- 0.323 0.638 -0.352 RESID 20 (C): ----- 0.169 ----- -5.895 9.887 -0.574 RESID 21 (N): ----- -0.042 ----- -0.107 -0.133 0.056 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 20 Average Difference: 0.025 +/- 0.203 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: 18 Average Difference: 1.066 +/- 2.096 ppm DATA CS_STAT_INFO CB RMS: 2.624 ppm Count: 16 Average Difference: -0.633 +/- 2.630 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 20 Average Difference: 0.077 +/- 0.414 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.923 3.923 4.154 -0.231 RESID 2 (I): CA 62.665 62.665 62.311 0.354 RESID 2 (I): H 8.376 8.376 9.195 -0.819 RESID 3 (V): HA 3.649 3.649 3.878 -0.229 RESID 3 (V): CB 31.695 31.695 30.818 0.877 RESID 3 (V): H 7.917 7.917 7.940 -0.023 RESID 4 (E): HA 4.194 4.194 4.232 -0.038 RESID 4 (E): CB 27.922 27.922 27.830 0.092 RESID 4 (E): H 7.994 7.994 8.778 -0.784 RESID 5 (Q): HA 4.002 4.002 4.480 -0.478 RESID 5 (Q): CA 58.634 58.634 57.902 0.732 RESID 5 (Q): CB 29.215 29.215 30.272 -1.057 RESID 5 (Q): H 8.210 8.210 7.455 0.755 RESID 6 (C): HA 4.811 4.811 4.725 0.086 RESID 6 (C): CA 54.548 54.548 60.738 -6.190 RESID 6 (C): H 8.138 8.138 8.404 -0.266 RESID 7 (C): HA 4.762 4.762 4.436 0.326 RESID 7 (C): CA 57.111 57.111 60.169 -3.058 RESID 7 (C): H 8.228 8.228 8.515 -0.287 RESID 8 (T): HA 4.038 4.038 4.200 -0.162 RESID 8 (T): CA 64.343 64.343 63.791 0.552 RESID 8 (T): CB 68.548 68.548 69.132 -0.584 RESID 8 (T): H 8.010 8.010 8.102 -0.092 RESID 9 (S): HA 4.668 4.668 4.745 -0.077 RESID 9 (S): CA 56.043 56.043 56.564 -0.521 RESID 9 (S): CB 63.877 63.877 64.569 -0.692 RESID 9 (S): H 7.417 7.417 7.584 -0.167 RESID 10 (I): HA 4.377 4.377 4.193 0.184 RESID 10 (I): CA 59.861 59.861 60.801 -0.940 RESID 10 (I): CB 39.419 39.419 37.785 1.635 RESID 10 (I): H 7.756 7.756 8.083 -0.327 RESID 11 (C): HA 4.985 4.985 4.689 0.296 RESID 11 (C): CA 52.917 52.917 58.237 -5.320 RESID 11 (C): H 9.351 9.351 8.689 0.662 RESID 12 (S): HA 4.553 4.553 4.895 -0.342 RESID 12 (S): CA 56.396 56.396 56.713 -0.317 RESID 12 (S): CB 65.643 65.643 64.632 1.012 RESID 12 (S): H 8.551 8.551 8.722 -0.171 RESID 13 (L): HA 3.938 3.938 4.090 -0.152 RESID 13 (L): CA 58.536 58.536 57.941 0.595 RESID 13 (L): CB 41.364 41.364 41.425 -0.061 RESID 13 (L): H 8.596 8.596 8.789 -0.193 RESID 14 (Y): HA 4.116 4.116 4.208 -0.092 RESID 14 (Y): CA 60.260 60.260 60.614 -0.354 RESID 14 (Y): CB 37.840 37.840 38.704 -0.864 RESID 14 (Y): H 7.477 7.477 7.740 -0.263 RESID 15 (Q): HA 3.937 3.937 3.831 0.106 RESID 15 (Q): CA 58.261 58.261 58.086 0.175 RESID 15 (Q): CB 29.119 29.119 29.058 0.061 RESID 15 (Q): H 7.521 7.521 7.666 -0.145 RESID 16 (L): HA 4.102 4.102 3.883 0.219 RESID 16 (L): CA 58.194 58.194 57.813 0.381 RESID 16 (L): CB 42.033 42.033 41.930 0.103 RESID 16 (L): H 7.979 7.979 8.294 -0.315 RESID 17 (E): HA 4.069 4.069 3.921 0.148 RESID 17 (E): CA 57.854 57.854 58.858 -1.004 RESID 17 (E): CB 27.674 27.674 29.207 -1.533 RESID 17 (E): H 8.067 8.067 8.138 -0.071 RESID 18 (N): HA 4.390 4.390 4.344 0.046 RESID 18 (N): CA 54.955 54.955 55.697 -0.742 RESID 18 (N): CB 38.497 38.497 38.083 0.414 RESID 18 (N): H 7.474 7.474 7.353 0.121 RESID 19 (Y): HA 4.379 4.379 4.443 -0.064 RESID 19 (Y): CA 59.467 59.467 59.055 0.412 RESID 19 (Y): CB 38.086 38.086 37.379 0.707 RESID 19 (Y): H 7.853 7.853 7.249 0.604 RESID 20 (C): HA 4.562 4.562 4.614 -0.052 RESID 20 (C): CA 54.523 54.523 58.763 -4.240 RESID 20 (C): CB 36.967 36.967 26.812 10.155 RESID 20 (C): H 7.535 7.535 7.597 -0.062 RESID 21 (N): HA 4.713 4.713 4.394 0.319 RESID 21 (N): CA 53.087 53.087 53.346 -0.259 RESID 21 (N): CB 38.930 38.930 37.372 1.558 RESID 21 (N): H 7.968 7.968 7.897 0.071 N HA C CA CB H RESID 3 (V): ----- -0.229 ----- ----- 0.877 -0.023 RESID 4 (E): ----- -0.038 ----- ----- 0.092 -0.784 RESID 5 (Q): ----- -0.478 ----- 0.732 -1.057 0.755 RESID 6 (C): ----- 0.086 ----- -6.190 ----- -0.266 RESID 7 (C): ----- 0.326 ----- -3.058 ----- -0.287 RESID 8 (T): ----- -0.162 ----- 0.552 -0.584 -0.092 RESID 9 (S): ----- -0.077 ----- -0.521 -0.692 -0.167 RESID 10 (I): ----- 0.184 ----- -0.940 1.635 -0.327 RESID 11 (C): ----- 0.296 ----- -5.320 ----- 0.662 RESID 12 (S): ----- -0.342 ----- -0.317 1.012 -0.171 RESID 13 (L): ----- -0.152 ----- 0.595 -0.061 -0.193 RESID 14 (Y): ----- -0.092 ----- -0.354 -0.864 -0.263 RESID 15 (Q): ----- 0.106 ----- 0.175 0.061 -0.145 RESID 16 (L): ----- 0.219 ----- 0.381 0.103 -0.315 RESID 17 (E): ----- 0.148 ----- -1.004 -1.533 -0.071 RESID 18 (N): ----- 0.046 ----- -0.742 0.414 0.121 RESID 19 (Y): ----- -0.064 ----- 0.412 0.707 0.604 RESID 20 (C): ----- -0.052 ----- -4.240 10.155 -0.062 RESID 21 (N): ----- 0.319 ----- -0.259 1.558 0.071 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 20 Average Difference: 0.009 +/- 0.223 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: 2.341 ppm Count: 18 Average Difference: 1.097 +/- 2.128 ppm DATA CS_STAT_INFO CB RMS: 2.690 ppm Count: 16 Average Difference: -0.739 +/- 2.671 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 20 Average Difference: 0.089 +/- 0.403 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.923 3.923 3.621 0.302 RESID 2 (I): CA 62.665 62.665 63.185 -0.520 RESID 2 (I): H 8.376 8.376 8.245 0.131 RESID 3 (V): HA 3.649 3.649 3.735 -0.086 RESID 3 (V): CB 31.695 31.695 30.637 1.058 RESID 3 (V): H 7.917 7.917 7.975 -0.058 RESID 4 (E): HA 4.194 4.194 4.245 -0.051 RESID 4 (E): CB 27.922 27.922 27.878 0.044 RESID 4 (E): H 7.994 7.994 8.327 -0.333 RESID 5 (Q): HA 4.002 4.002 4.610 -0.608 RESID 5 (Q): CA 58.634 58.634 57.516 1.118 RESID 5 (Q): CB 29.215 29.215 30.529 -1.313 RESID 5 (Q): H 8.210 8.210 7.655 0.555 RESID 6 (C): HA 4.811 4.811 4.880 -0.069 RESID 6 (C): CA 54.548 54.548 60.692 -6.144 RESID 6 (C): H 8.138 8.138 7.939 0.199 RESID 7 (C): HA 4.762 4.762 4.410 0.352 RESID 7 (C): CA 57.111 57.111 60.728 -3.617 RESID 7 (C): H 8.228 8.228 8.724 -0.496 RESID 8 (T): HA 4.038 4.038 4.360 -0.322 RESID 8 (T): CA 64.343 64.343 62.577 1.766 RESID 8 (T): CB 68.548 68.548 69.554 -1.006 RESID 8 (T): H 8.010 8.010 8.367 -0.357 RESID 9 (S): HA 4.668 4.668 4.771 -0.103 RESID 9 (S): CA 56.043 56.043 57.215 -1.172 RESID 9 (S): CB 63.877 63.877 65.364 -1.487 RESID 9 (S): H 7.417 7.417 7.745 -0.328 RESID 10 (I): HA 4.377 4.377 4.179 0.198 RESID 10 (I): CA 59.861 59.861 61.633 -1.772 RESID 10 (I): CB 39.419 39.419 38.608 0.811 RESID 10 (I): H 7.756 7.756 8.058 -0.302 RESID 11 (C): HA 4.985 4.985 4.934 0.051 RESID 11 (C): CA 52.917 52.917 57.980 -5.063 RESID 11 (C): H 9.351 9.351 8.355 0.996 RESID 12 (S): HA 4.553 4.553 4.815 -0.262 RESID 12 (S): CA 56.396 56.396 56.859 -0.463 RESID 12 (S): CB 65.643 65.643 64.810 0.833 RESID 12 (S): H 8.551 8.551 8.723 -0.172 RESID 13 (L): HA 3.938 3.938 3.977 -0.039 RESID 13 (L): CA 58.536 58.536 57.810 0.726 RESID 13 (L): CB 41.364 41.364 41.187 0.177 RESID 13 (L): H 8.596 8.596 8.922 -0.326 RESID 14 (Y): HA 4.116 4.116 4.580 -0.464 RESID 14 (Y): CA 60.260 60.260 58.695 1.565 RESID 14 (Y): CB 37.840 37.840 37.018 0.822 RESID 14 (Y): H 7.477 7.477 8.123 -0.646 RESID 15 (Q): HA 3.937 3.937 4.233 -0.296 RESID 15 (Q): CA 58.261 58.261 56.982 1.279 RESID 15 (Q): CB 29.119 29.119 29.119 0.000 RESID 15 (Q): H 7.521 7.521 7.567 -0.046 RESID 16 (L): HA 4.102 4.102 4.458 -0.356 RESID 16 (L): CA 58.194 58.194 56.835 1.359 RESID 16 (L): CB 42.033 42.033 42.246 -0.213 RESID 16 (L): H 7.979 7.979 7.635 0.344 RESID 17 (E): HA 4.069 4.069 4.082 -0.013 RESID 17 (E): CA 57.854 57.854 58.385 -0.531 RESID 17 (E): CB 27.674 27.674 28.680 -1.006 RESID 17 (E): H 8.067 8.067 8.167 -0.100 RESID 18 (N): HA 4.390 4.390 4.374 0.016 RESID 18 (N): CA 54.955 54.955 55.325 -0.370 RESID 18 (N): CB 38.497 38.497 38.133 0.365 RESID 18 (N): H 7.474 7.474 7.935 -0.461 RESID 19 (Y): HA 4.379 4.379 4.589 -0.210 RESID 19 (Y): CA 59.467 59.467 59.481 -0.014 RESID 19 (Y): CB 38.086 38.086 38.240 -0.154 RESID 19 (Y): H 7.853 7.853 8.073 -0.220 RESID 20 (C): HA 4.562 4.562 4.384 0.178 RESID 20 (C): CA 54.523 54.523 59.423 -4.900 RESID 20 (C): CB 36.967 36.967 26.550 10.417 RESID 20 (C): H 7.535 7.535 7.868 -0.333 RESID 21 (N): HA 4.713 4.713 4.350 0.363 RESID 21 (N): CA 53.087 53.087 53.634 -0.547 RESID 21 (N): CB 38.930 38.930 37.140 1.790 RESID 21 (N): H 7.968 7.968 7.844 0.124 N HA C CA CB H RESID 3 (V): ----- -0.086 ----- ----- 1.058 -0.058 RESID 4 (E): ----- -0.051 ----- ----- 0.044 -0.333 RESID 5 (Q): ----- -0.608 ----- 1.118 -1.313 0.555 RESID 6 (C): ----- -0.069 ----- -6.144 ----- 0.199 RESID 7 (C): ----- 0.352 ----- -3.617 ----- -0.496 RESID 8 (T): ----- -0.322 ----- 1.766 -1.006 -0.357 RESID 9 (S): ----- -0.103 ----- -1.172 -1.487 -0.328 RESID 10 (I): ----- 0.198 ----- -1.772 0.811 -0.302 RESID 11 (C): ----- 0.051 ----- -5.063 ----- 0.996 RESID 12 (S): ----- -0.262 ----- -0.463 0.833 -0.172 RESID 13 (L): ----- -0.039 ----- 0.726 0.177 -0.326 RESID 14 (Y): ----- -0.464 ----- 1.565 0.822 -0.646 RESID 15 (Q): ----- -0.296 ----- 1.279 0.000 -0.046 RESID 16 (L): ----- -0.356 ----- 1.359 -0.213 0.344 RESID 17 (E): ----- -0.013 ----- -0.531 -1.006 -0.100 RESID 18 (N): ----- 0.016 ----- -0.370 0.365 -0.461 RESID 19 (Y): ----- -0.210 ----- -0.014 -0.154 -0.220 RESID 20 (C): ----- 0.178 ----- -4.900 10.417 -0.333 RESID 21 (N): ----- 0.363 ----- -0.547 1.790 0.124 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 20 Average Difference: 0.071 +/- 0.268 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: 2.550 ppm Count: 18 Average Difference: 0.961 +/- 2.430 ppm DATA CS_STAT_INFO CB RMS: 2.751 ppm Count: 16 Average Difference: -0.696 +/- 2.748 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 20 Average Difference: 0.092 +/- 0.394 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.923 3.923 3.650 0.273 RESID 2 (I): CA 62.665 62.665 62.569 0.096 RESID 2 (I): H 8.376 8.376 8.306 0.070 RESID 3 (V): HA 3.649 3.649 3.701 -0.052 RESID 3 (V): CB 31.695 31.695 30.324 1.371 RESID 3 (V): H 7.917 7.917 7.917 0.000 RESID 4 (E): HA 4.194 4.194 4.043 0.151 RESID 4 (E): CB 27.922 27.922 28.704 -0.782 RESID 4 (E): H 7.994 7.994 8.812 -0.818 RESID 5 (Q): HA 4.002 4.002 4.186 -0.184 RESID 5 (Q): CA 58.634 58.634 58.078 0.556 RESID 5 (Q): CB 29.215 29.215 28.358 0.857 RESID 5 (Q): H 8.210 8.210 7.893 0.317 RESID 6 (C): HA 4.811 4.811 4.833 -0.022 RESID 6 (C): CA 54.548 54.548 59.790 -5.242 RESID 6 (C): H 8.138 8.138 7.713 0.425 RESID 7 (C): HA 4.762 4.762 4.510 0.252 RESID 7 (C): CA 57.111 57.111 61.281 -4.170 RESID 7 (C): H 8.228 8.228 8.793 -0.565 RESID 8 (T): HA 4.038 4.038 4.399 -0.361 RESID 8 (T): CA 64.343 64.343 62.495 1.848 RESID 8 (T): CB 68.548 68.548 69.765 -1.217 RESID 8 (T): H 8.010 8.010 7.776 0.234 RESID 9 (S): HA 4.668 4.668 4.679 -0.011 RESID 9 (S): CA 56.043 56.043 57.679 -1.636 RESID 9 (S): CB 63.877 63.877 64.842 -0.965 RESID 9 (S): H 7.417 7.417 7.987 -0.570 RESID 10 (I): HA 4.377 4.377 4.279 0.098 RESID 10 (I): CA 59.861 59.861 60.839 -0.978 RESID 10 (I): CB 39.419 39.419 38.889 0.530 RESID 10 (I): H 7.756 7.756 8.090 -0.334 RESID 11 (C): HA 4.985 4.985 5.081 -0.096 RESID 11 (C): CA 52.917 52.917 56.793 -3.876 RESID 11 (C): H 9.351 9.351 8.259 1.092 RESID 12 (S): HA 4.553 4.553 4.684 -0.131 RESID 12 (S): CA 56.396 56.396 56.334 0.062 RESID 12 (S): CB 65.643 65.643 64.451 1.192 RESID 12 (S): H 8.551 8.551 8.632 -0.081 RESID 13 (L): HA 3.938 3.938 3.940 -0.002 RESID 13 (L): CA 58.536 58.536 58.114 0.423 RESID 13 (L): CB 41.364 41.364 41.154 0.210 RESID 13 (L): H 8.596 8.596 8.628 -0.032 RESID 14 (Y): HA 4.116 4.116 4.661 -0.545 RESID 14 (Y): CA 60.260 60.260 58.310 1.950 RESID 14 (Y): CB 37.840 37.840 36.758 1.082 RESID 14 (Y): H 7.477 7.477 7.925 -0.448 RESID 15 (Q): HA 3.937 3.937 4.073 -0.136 RESID 15 (Q): CA 58.261 58.261 57.493 0.768 RESID 15 (Q): CB 29.119 29.119 29.111 0.008 RESID 15 (Q): H 7.521 7.521 7.273 0.248 RESID 16 (L): HA 4.102 4.102 3.778 0.324 RESID 16 (L): CA 58.194 58.194 57.811 0.383 RESID 16 (L): CB 42.033 42.033 41.835 0.198 RESID 16 (L): H 7.979 7.979 7.822 0.157 RESID 17 (E): HA 4.069 4.069 3.929 0.140 RESID 17 (E): CA 57.854 57.854 58.837 -0.982 RESID 17 (E): CB 27.674 27.674 29.284 -1.610 RESID 17 (E): H 8.067 8.067 8.209 -0.142 RESID 18 (N): HA 4.390 4.390 4.464 -0.074 RESID 18 (N): CA 54.955 54.955 55.723 -0.768 RESID 18 (N): CB 38.497 38.497 38.300 0.197 RESID 18 (N): H 7.474 7.474 7.552 -0.078 RESID 19 (Y): HA 4.379 4.379 4.463 -0.084 RESID 19 (Y): CA 59.467 59.467 58.934 0.534 RESID 19 (Y): CB 38.086 38.086 37.627 0.459 RESID 19 (Y): H 7.853 7.853 7.353 0.500 RESID 20 (C): HA 4.562 4.562 4.812 -0.250 RESID 20 (C): CA 54.523 54.523 57.126 -2.603 RESID 20 (C): CB 36.967 36.967 27.451 9.516 RESID 20 (C): H 7.535 7.535 7.625 -0.090 RESID 21 (N): HA 4.713 4.713 4.330 0.383 RESID 21 (N): CA 53.087 53.087 53.413 -0.325 RESID 21 (N): CB 38.930 38.930 37.319 1.611 RESID 21 (N): H 7.968 7.968 7.976 -0.008 N HA C CA CB H RESID 3 (V): ----- -0.052 ----- ----- 1.371 0.000 RESID 4 (E): ----- 0.151 ----- ----- -0.782 -0.818 RESID 5 (Q): ----- -0.184 ----- 0.556 0.857 0.317 RESID 6 (C): ----- -0.022 ----- -5.242 ----- 0.425 RESID 7 (C): ----- 0.252 ----- -4.170 ----- -0.565 RESID 8 (T): ----- -0.361 ----- 1.848 -1.217 0.234 RESID 9 (S): ----- -0.011 ----- -1.636 -0.965 -0.570 RESID 10 (I): ----- 0.098 ----- -0.978 0.530 -0.334 RESID 11 (C): ----- -0.096 ----- -3.876 ----- 1.092 RESID 12 (S): ----- -0.131 ----- 0.062 1.192 -0.081 RESID 13 (L): ----- -0.002 ----- 0.423 0.210 -0.032 RESID 14 (Y): ----- -0.545 ----- 1.950 1.082 -0.448 RESID 15 (Q): ----- -0.136 ----- 0.768 0.008 0.248 RESID 16 (L): ----- 0.324 ----- 0.383 0.198 0.157 RESID 17 (E): ----- 0.140 ----- -0.982 -1.610 -0.142 RESID 18 (N): ----- -0.074 ----- -0.768 0.197 -0.078 RESID 19 (Y): ----- -0.084 ----- 0.534 0.459 0.500 RESID 20 (C): ----- -0.250 ----- -2.603 9.516 -0.090 RESID 21 (N): ----- 0.383 ----- -0.325 1.611 -0.008 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 20 Average Difference: 0.016 +/- 0.232 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: 2.117 ppm Count: 18 Average Difference: 0.776 +/- 2.027 ppm DATA CS_STAT_INFO CB RMS: 2.557 ppm Count: 16 Average Difference: -0.791 +/- 2.511 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 20 Average Difference: 0.006 +/- 0.431 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.923 3.923 3.862 0.061 RESID 2 (I): CA 62.665 62.665 62.663 0.002 RESID 2 (I): H 8.376 8.376 8.032 0.344 RESID 3 (V): HA 3.649 3.649 3.573 0.076 RESID 3 (V): CB 31.695 31.695 30.815 0.880 RESID 3 (V): H 7.917 7.917 7.977 -0.060 RESID 4 (E): HA 4.194 4.194 3.986 0.208 RESID 4 (E): CB 27.922 27.922 28.714 -0.792 RESID 4 (E): H 7.994 7.994 8.876 -0.882 RESID 5 (Q): HA 4.002 4.002 4.167 -0.165 RESID 5 (Q): CA 58.634 58.634 58.319 0.315 RESID 5 (Q): CB 29.215 29.215 28.931 0.284 RESID 5 (Q): H 8.210 8.210 7.770 0.440 RESID 6 (C): HA 4.811 4.811 4.614 0.197 RESID 6 (C): CA 54.548 54.548 60.280 -5.732 RESID 6 (C): H 8.138 8.138 7.761 0.377 RESID 7 (C): HA 4.762 4.762 4.520 0.242 RESID 7 (C): CA 57.111 57.111 61.786 -4.675 RESID 7 (C): H 8.228 8.228 8.936 -0.708 RESID 8 (T): HA 4.038 4.038 4.316 -0.278 RESID 8 (T): CA 64.343 64.343 63.223 1.120 RESID 8 (T): CB 68.548 68.548 69.358 -0.810 RESID 8 (T): H 8.010 8.010 7.849 0.161 RESID 9 (S): HA 4.668 4.668 4.657 0.011 RESID 9 (S): CA 56.043 56.043 57.026 -0.983 RESID 9 (S): CB 63.877 63.877 64.207 -0.330 RESID 9 (S): H 7.417 7.417 7.842 -0.425 RESID 10 (I): HA 4.377 4.377 4.505 -0.129 RESID 10 (I): CA 59.861 59.861 59.892 -0.031 RESID 10 (I): CB 39.419 39.419 40.328 -0.909 RESID 10 (I): H 7.756 7.756 8.089 -0.333 RESID 11 (C): HA 4.985 4.985 5.103 -0.118 RESID 11 (C): CA 52.917 52.917 56.611 -3.695 RESID 11 (C): H 9.351 9.351 8.316 1.035 RESID 12 (S): HA 4.553 4.553 4.664 -0.111 RESID 12 (S): CA 56.396 56.396 56.353 0.043 RESID 12 (S): CB 65.643 65.643 63.989 1.654 RESID 12 (S): H 8.551 8.551 8.821 -0.270 RESID 13 (L): HA 3.938 3.938 3.926 0.012 RESID 13 (L): CA 58.536 58.536 58.060 0.475 RESID 13 (L): CB 41.364 41.364 40.978 0.386 RESID 13 (L): H 8.596 8.596 8.637 -0.041 RESID 14 (Y): HA 4.116 4.116 4.254 -0.138 RESID 14 (Y): CA 60.260 60.260 59.136 1.124 RESID 14 (Y): CB 37.840 37.840 36.624 1.216 RESID 14 (Y): H 7.477 7.477 7.900 -0.423 RESID 15 (Q): HA 3.937 3.937 4.006 -0.069 RESID 15 (Q): CA 58.261 58.261 57.566 0.696 RESID 15 (Q): CB 29.119 29.119 29.057 0.062 RESID 15 (Q): H 7.521 7.521 7.220 0.301 RESID 16 (L): HA 4.102 4.102 3.529 0.573 RESID 16 (L): CA 58.194 58.194 57.791 0.403 RESID 16 (L): CB 42.033 42.033 41.831 0.202 RESID 16 (L): H 7.979 7.979 8.080 -0.101 RESID 17 (E): HA 4.069 4.069 3.942 0.127 RESID 17 (E): CA 57.854 57.854 58.752 -0.898 RESID 17 (E): CB 27.674 27.674 29.537 -1.863 RESID 17 (E): H 8.067 8.067 8.157 -0.090 RESID 18 (N): HA 4.390 4.390 4.533 -0.143 RESID 18 (N): CA 54.955 54.955 55.163 -0.207 RESID 18 (N): CB 38.497 38.497 38.347 0.150 RESID 18 (N): H 7.474 7.474 7.493 -0.019 RESID 19 (Y): HA 4.379 4.379 4.517 -0.138 RESID 19 (Y): CA 59.467 59.467 58.586 0.881 RESID 19 (Y): CB 38.086 38.086 37.112 0.974 RESID 19 (Y): H 7.853 7.853 7.404 0.449 RESID 20 (C): HA 4.562 4.562 4.413 0.149 RESID 20 (C): CA 54.523 54.523 59.672 -5.149 RESID 20 (C): CB 36.967 36.967 26.619 10.348 RESID 20 (C): H 7.535 7.535 7.759 -0.224 RESID 21 (N): HA 4.713 4.713 4.705 0.008 RESID 21 (N): CA 53.087 53.087 52.830 0.257 RESID 21 (N): CB 38.930 38.930 37.279 1.651 RESID 21 (N): H 7.968 7.968 7.792 0.176 N HA C CA CB H RESID 3 (V): ----- 0.076 ----- ----- 0.880 -0.060 RESID 4 (E): ----- 0.208 ----- ----- -0.792 -0.882 RESID 5 (Q): ----- -0.165 ----- 0.315 0.284 0.440 RESID 6 (C): ----- 0.197 ----- -5.732 ----- 0.377 RESID 7 (C): ----- 0.242 ----- -4.675 ----- -0.708 RESID 8 (T): ----- -0.278 ----- 1.120 -0.810 0.161 RESID 9 (S): ----- 0.011 ----- -0.983 -0.330 -0.425 RESID 10 (I): ----- -0.129 ----- -0.031 -0.909 -0.333 RESID 11 (C): ----- -0.118 ----- -3.695 ----- 1.035 RESID 12 (S): ----- -0.111 ----- 0.043 1.654 -0.270 RESID 13 (L): ----- 0.012 ----- 0.475 0.386 -0.041 RESID 14 (Y): ----- -0.138 ----- 1.124 1.216 -0.423 RESID 15 (Q): ----- -0.069 ----- 0.696 0.062 0.301 RESID 16 (L): ----- 0.573 ----- 0.403 0.202 -0.101 RESID 17 (E): ----- 0.127 ----- -0.898 -1.863 -0.090 RESID 18 (N): ----- -0.143 ----- -0.207 0.150 -0.019 RESID 19 (Y): ----- -0.138 ----- 0.881 0.974 0.449 RESID 20 (C): ----- 0.149 ----- -5.149 10.348 -0.224 RESID 21 (N): ----- 0.008 ----- 0.257 1.651 0.176 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 20 Average Difference: -0.019 +/- 0.195 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: 2.369 ppm Count: 18 Average Difference: 0.892 +/- 2.258 ppm DATA CS_STAT_INFO CB RMS: 2.758 ppm Count: 16 Average Difference: -0.819 +/- 2.720 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 20 Average Difference: 0.015 +/- 0.445 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.923 3.923 3.268 0.655 RESID 2 (I): CA 62.665 62.665 63.793 -1.128 RESID 2 (I): H 8.376 8.376 8.392 -0.016 RESID 3 (V): HA 3.649 3.649 3.628 0.021 RESID 3 (V): CB 31.695 31.695 31.070 0.625 RESID 3 (V): H 7.917 7.917 7.827 0.090 RESID 4 (E): HA 4.194 4.194 3.968 0.226 RESID 4 (E): CB 27.922 27.922 29.045 -1.123 RESID 4 (E): H 7.994 7.994 8.325 -0.331 RESID 5 (Q): HA 4.002 4.002 4.176 -0.174 RESID 5 (Q): CA 58.634 58.634 58.127 0.507 RESID 5 (Q): CB 29.215 29.215 28.552 0.663 RESID 5 (Q): H 8.210 8.210 8.098 0.112 RESID 6 (C): HA 4.811 4.811 4.928 -0.117 RESID 6 (C): CA 54.548 54.548 58.684 -4.136 RESID 6 (C): H 8.138 8.138 7.678 0.460 RESID 7 (C): HA 4.762 4.762 4.714 0.048 RESID 7 (C): CA 57.111 57.111 61.053 -3.942 RESID 7 (C): H 8.228 8.228 8.155 0.073 RESID 8 (T): HA 4.038 4.038 4.370 -0.332 RESID 8 (T): CA 64.343 64.343 63.014 1.329 RESID 8 (T): CB 68.548 68.548 69.490 -0.942 RESID 8 (T): H 8.010 8.010 8.176 -0.166 RESID 9 (S): HA 4.668 4.668 4.829 -0.161 RESID 9 (S): CA 56.043 56.043 56.746 -0.703 RESID 9 (S): CB 63.877 63.877 65.947 -2.070 RESID 9 (S): H 7.417 7.417 7.766 -0.349 RESID 10 (I): HA 4.377 4.377 4.446 -0.069 RESID 10 (I): CA 59.861 59.861 60.253 -0.392 RESID 10 (I): CB 39.419 39.419 39.053 0.366 RESID 10 (I): H 7.756 7.756 8.276 -0.520 RESID 11 (C): HA 4.985 4.985 5.026 -0.041 RESID 11 (C): CA 52.917 52.917 57.159 -4.242 RESID 11 (C): H 9.351 9.351 8.806 0.545 RESID 12 (S): HA 4.553 4.553 4.746 -0.193 RESID 12 (S): CA 56.396 56.396 57.342 -0.946 RESID 12 (S): CB 65.643 65.643 65.754 -0.111 RESID 12 (S): H 8.551 8.551 9.178 -0.627 RESID 13 (L): HA 3.938 3.938 3.918 0.020 RESID 13 (L): CA 58.536 58.536 57.730 0.806 RESID 13 (L): CB 41.364 41.364 41.145 0.218 RESID 13 (L): H 8.596 8.596 8.619 -0.023 RESID 14 (Y): HA 4.116 4.116 4.287 -0.171 RESID 14 (Y): CA 60.260 60.260 60.514 -0.254 RESID 14 (Y): CB 37.840 37.840 37.761 0.079 RESID 14 (Y): H 7.477 7.477 7.596 -0.119 RESID 15 (Q): HA 3.937 3.937 4.013 -0.076 RESID 15 (Q): CA 58.261 58.261 57.537 0.724 RESID 15 (Q): CB 29.119 29.119 28.795 0.324 RESID 15 (Q): H 7.521 7.521 7.839 -0.318 RESID 16 (L): HA 4.102 4.102 3.963 0.139 RESID 16 (L): CA 58.194 58.194 57.862 0.332 RESID 16 (L): CB 42.033 42.033 41.713 0.320 RESID 16 (L): H 7.979 7.979 7.885 0.094 RESID 17 (E): HA 4.069 4.069 4.144 -0.075 RESID 17 (E): CA 57.854 57.854 57.831 0.023 RESID 17 (E): CB 27.674 27.674 29.344 -1.670 RESID 17 (E): H 8.067 8.067 7.989 0.078 RESID 18 (N): HA 4.390 4.390 4.645 -0.255 RESID 18 (N): CA 54.955 54.955 55.166 -0.211 RESID 18 (N): CB 38.497 38.497 38.986 -0.489 RESID 18 (N): H 7.474 7.474 7.646 -0.172 RESID 19 (Y): HA 4.379 4.379 4.354 0.025 RESID 19 (Y): CA 59.467 59.467 59.647 -0.180 RESID 19 (Y): CB 38.086 38.086 37.521 0.565 RESID 19 (Y): H 7.853 7.853 8.297 -0.444 RESID 20 (C): HA 4.562 4.562 4.447 0.115 RESID 20 (C): CA 54.523 54.523 58.638 -4.115 RESID 20 (C): CB 36.967 36.967 27.463 9.504 RESID 20 (C): H 7.535 7.535 7.991 -0.456 RESID 21 (N): HA 4.713 4.713 4.415 0.298 RESID 21 (N): CA 53.087 53.087 53.834 -0.746 RESID 21 (N): CB 38.930 38.930 37.062 1.868 RESID 21 (N): H 7.968 7.968 8.101 -0.133 N HA C CA CB H RESID 3 (V): ----- 0.021 ----- ----- 0.625 0.090 RESID 4 (E): ----- 0.226 ----- ----- -1.123 -0.331 RESID 5 (Q): ----- -0.174 ----- 0.507 0.663 0.112 RESID 6 (C): ----- -0.117 ----- -4.136 ----- 0.460 RESID 7 (C): ----- 0.048 ----- -3.942 ----- 0.073 RESID 8 (T): ----- -0.332 ----- 1.329 -0.942 -0.166 RESID 9 (S): ----- -0.161 ----- -0.703 -2.070 -0.349 RESID 10 (I): ----- -0.069 ----- -0.392 0.366 -0.520 RESID 11 (C): ----- -0.041 ----- -4.242 ----- 0.545 RESID 12 (S): ----- -0.193 ----- -0.946 -0.111 -0.627 RESID 13 (L): ----- 0.020 ----- 0.806 0.218 -0.023 RESID 14 (Y): ----- -0.171 ----- -0.254 0.079 -0.119 RESID 15 (Q): ----- -0.076 ----- 0.724 0.324 -0.318 RESID 16 (L): ----- 0.139 ----- 0.332 0.320 0.094 RESID 17 (E): ----- -0.075 ----- 0.023 -1.670 0.078 RESID 18 (N): ----- -0.255 ----- -0.211 -0.489 -0.172 RESID 19 (Y): ----- 0.025 ----- -0.180 0.565 -0.444 RESID 20 (C): ----- 0.115 ----- -4.115 9.504 -0.456 RESID 21 (N): ----- 0.298 ----- -0.746 1.868 -0.133 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 20 Average Difference: 0.006 +/- 0.222 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: 2.033 ppm Count: 18 Average Difference: 0.960 +/- 1.844 ppm DATA CS_STAT_INFO CB RMS: 2.560 ppm Count: 16 Average Difference: -0.508 +/- 2.591 ppm DATA CS_STAT_INFO HN RMS: 0.320 ppm Count: 20 Average Difference: 0.111 +/- 0.307 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.923 3.923 3.621 0.302 RESID 2 (I): CA 62.665 62.665 62.707 -0.042 RESID 2 (I): H 8.376 8.376 8.163 0.213 RESID 3 (V): HA 3.649 3.649 3.641 0.008 RESID 3 (V): CB 31.695 31.695 31.231 0.464 RESID 3 (V): H 7.917 7.917 7.772 0.145 RESID 4 (E): HA 4.194 4.194 3.962 0.232 RESID 4 (E): CB 27.922 27.922 29.056 -1.135 RESID 4 (E): H 7.994 7.994 8.699 -0.705 RESID 5 (Q): HA 4.002 4.002 4.156 -0.154 RESID 5 (Q): CA 58.634 58.634 58.575 0.059 RESID 5 (Q): CB 29.215 29.215 28.817 0.398 RESID 5 (Q): H 8.210 8.210 8.296 -0.086 RESID 6 (C): HA 4.811 4.811 5.088 -0.277 RESID 6 (C): CA 54.548 54.548 58.656 -4.108 RESID 6 (C): H 8.138 8.138 7.677 0.461 RESID 7 (C): HA 4.762 4.762 4.496 0.266 RESID 7 (C): CA 57.111 57.111 61.048 -3.937 RESID 7 (C): H 8.228 8.228 8.415 -0.188 RESID 8 (T): HA 4.038 4.038 4.267 -0.229 RESID 8 (T): CA 64.343 64.343 64.036 0.307 RESID 8 (T): CB 68.548 68.548 69.379 -0.831 RESID 8 (T): H 8.010 8.010 8.347 -0.337 RESID 9 (S): HA 4.668 4.668 4.766 -0.098 RESID 9 (S): CA 56.043 56.043 57.223 -1.180 RESID 9 (S): CB 63.877 63.877 65.986 -2.109 RESID 9 (S): H 7.417 7.417 7.555 -0.138 RESID 10 (I): HA 4.377 4.377 4.185 0.192 RESID 10 (I): CA 59.861 59.861 61.927 -2.066 RESID 10 (I): CB 39.419 39.419 38.597 0.822 RESID 10 (I): H 7.756 7.756 8.192 -0.436 RESID 11 (C): HA 4.985 4.985 4.963 0.022 RESID 11 (C): CA 52.917 52.917 58.178 -5.261 RESID 11 (C): H 9.351 9.351 8.455 0.896 RESID 12 (S): HA 4.553 4.553 4.869 -0.316 RESID 12 (S): CA 56.396 56.396 57.157 -0.761 RESID 12 (S): CB 65.643 65.643 64.459 1.184 RESID 12 (S): H 8.551 8.551 9.002 -0.451 RESID 13 (L): HA 3.938 3.938 4.003 -0.065 RESID 13 (L): CA 58.536 58.536 57.715 0.821 RESID 13 (L): CB 41.364 41.364 41.536 -0.172 RESID 13 (L): H 8.596 8.596 8.852 -0.256 RESID 14 (Y): HA 4.116 4.116 3.989 0.127 RESID 14 (Y): CA 60.260 60.260 61.029 -0.769 RESID 14 (Y): CB 37.840 37.840 37.929 -0.089 RESID 14 (Y): H 7.477 7.477 8.362 -0.885 RESID 15 (Q): HA 3.937 3.937 3.750 0.187 RESID 15 (Q): CA 58.261 58.261 58.340 -0.079 RESID 15 (Q): CB 29.119 29.119 28.608 0.511 RESID 15 (Q): H 7.521 7.521 7.922 -0.401 RESID 16 (L): HA 4.102 4.102 3.934 0.168 RESID 16 (L): CA 58.194 58.194 57.042 1.152 RESID 16 (L): CB 42.033 42.033 41.044 0.989 RESID 16 (L): H 7.979 7.979 7.384 0.595 RESID 17 (E): HA 4.069 4.069 3.887 0.182 RESID 17 (E): CA 57.854 57.854 59.267 -1.413 RESID 17 (E): CB 27.674 27.674 29.355 -1.681 RESID 17 (E): H 8.067 8.067 8.427 -0.360 RESID 18 (N): HA 4.390 4.390 4.290 0.100 RESID 18 (N): CA 54.955 54.955 55.278 -0.323 RESID 18 (N): CB 38.497 38.497 38.175 0.322 RESID 18 (N): H 7.474 7.474 7.603 -0.129 RESID 19 (Y): HA 4.379 4.379 4.476 -0.097 RESID 19 (Y): CA 59.467 59.467 56.499 2.968 RESID 19 (Y): CB 38.086 38.086 37.514 0.572 RESID 19 (Y): H 7.853 7.853 7.135 0.718 RESID 20 (C): HA 4.562 4.562 4.438 0.124 RESID 20 (C): CA 54.523 54.523 58.204 -3.681 RESID 20 (C): CB 36.967 36.967 24.962 12.005 RESID 20 (C): H 7.535 7.535 7.798 -0.263 RESID 21 (N): HA 4.713 4.713 4.783 -0.070 RESID 21 (N): CA 53.087 53.087 53.472 -0.385 RESID 21 (N): CB 38.930 38.930 38.079 0.851 RESID 21 (N): H 7.968 7.968 8.035 -0.067 N HA C CA CB H RESID 3 (V): ----- 0.008 ----- ----- 0.464 0.145 RESID 4 (E): ----- 0.232 ----- ----- -1.135 -0.705 RESID 5 (Q): ----- -0.154 ----- 0.059 0.398 -0.086 RESID 6 (C): ----- -0.277 ----- -4.108 ----- 0.461 RESID 7 (C): ----- 0.266 ----- -3.937 ----- -0.188 RESID 8 (T): ----- -0.229 ----- 0.307 -0.831 -0.337 RESID 9 (S): ----- -0.098 ----- -1.180 -2.109 -0.138 RESID 10 (I): ----- 0.192 ----- -2.066 0.822 -0.436 RESID 11 (C): ----- 0.022 ----- -5.261 ----- 0.896 RESID 12 (S): ----- -0.316 ----- -0.761 1.184 -0.451 RESID 13 (L): ----- -0.065 ----- 0.821 -0.172 -0.256 RESID 14 (Y): ----- 0.127 ----- -0.769 -0.089 -0.885 RESID 15 (Q): ----- 0.187 ----- -0.079 0.511 -0.401 RESID 16 (L): ----- 0.168 ----- 1.152 0.989 0.595 RESID 17 (E): ----- 0.182 ----- -1.413 -1.681 -0.360 RESID 18 (N): ----- 0.100 ----- -0.323 0.322 -0.129 RESID 19 (Y): ----- -0.097 ----- 2.968 0.572 0.718 RESID 20 (C): ----- 0.124 ----- -3.681 12.005 -0.263 RESID 21 (N): ----- -0.070 ----- -0.385 0.851 -0.067 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 20 Average Difference: -0.030 +/- 0.185 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: 2.280 ppm Count: 18 Average Difference: 1.039 +/- 2.089 ppm DATA CS_STAT_INFO CB RMS: 3.145 ppm Count: 16 Average Difference: -0.756 +/- 3.153 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 20 Average Difference: 0.084 +/- 0.465 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.923 3.923 3.583 0.340 RESID 2 (I): CA 62.665 62.665 62.092 0.573 RESID 2 (I): H 8.376 8.376 8.273 0.103 RESID 3 (V): HA 3.649 3.649 3.678 -0.029 RESID 3 (V): CB 31.695 31.695 31.360 0.335 RESID 3 (V): H 7.917 7.917 7.893 0.024 RESID 4 (E): HA 4.194 4.194 3.931 0.263 RESID 4 (E): CB 27.922 27.922 29.137 -1.215 RESID 4 (E): H 7.994 7.994 8.681 -0.687 RESID 5 (Q): HA 4.002 4.002 4.132 -0.130 RESID 5 (Q): CA 58.634 58.634 58.884 -0.250 RESID 5 (Q): CB 29.215 29.215 28.744 0.471 RESID 5 (Q): H 8.210 8.210 8.185 0.025 RESID 6 (C): HA 4.811 4.811 4.953 -0.142 RESID 6 (C): CA 54.548 54.548 58.741 -4.193 RESID 6 (C): H 8.138 8.138 7.920 0.218 RESID 7 (C): HA 4.762 4.762 4.442 0.320 RESID 7 (C): CA 57.111 57.111 61.161 -4.050 RESID 7 (C): H 8.228 8.228 8.536 -0.308 RESID 8 (T): HA 4.038 4.038 4.344 -0.306 RESID 8 (T): CA 64.343 64.343 63.548 0.795 RESID 8 (T): CB 68.548 68.548 69.181 -0.634 RESID 8 (T): H 8.010 8.010 8.274 -0.264 RESID 9 (S): HA 4.668 4.668 4.726 -0.058 RESID 9 (S): CA 56.043 56.043 57.130 -1.087 RESID 9 (S): CB 63.877 63.877 66.084 -2.207 RESID 9 (S): H 7.417 7.417 7.578 -0.161 RESID 10 (I): HA 4.377 4.377 4.114 0.263 RESID 10 (I): CA 59.861 59.861 62.009 -2.148 RESID 10 (I): CB 39.419 39.419 38.468 0.951 RESID 10 (I): H 7.756 7.756 8.082 -0.326 RESID 11 (C): HA 4.985 4.985 4.804 0.181 RESID 11 (C): CA 52.917 52.917 58.887 -5.970 RESID 11 (C): H 9.351 9.351 8.601 0.750 RESID 12 (S): HA 4.553 4.553 4.788 -0.235 RESID 12 (S): CA 56.396 56.396 56.870 -0.474 RESID 12 (S): CB 65.643 65.643 64.531 1.112 RESID 12 (S): H 8.551 8.551 8.461 0.090 RESID 13 (L): HA 3.938 3.938 3.815 0.123 RESID 13 (L): CA 58.536 58.536 57.624 0.912 RESID 13 (L): CB 41.364 41.364 41.186 0.178 RESID 13 (L): H 8.596 8.596 8.734 -0.138 RESID 14 (Y): HA 4.116 4.116 4.176 -0.060 RESID 14 (Y): CA 60.260 60.260 60.090 0.169 RESID 14 (Y): CB 37.840 37.840 37.295 0.545 RESID 14 (Y): H 7.477 7.477 7.980 -0.503 RESID 15 (Q): HA 3.937 3.937 4.002 -0.065 RESID 15 (Q): CA 58.261 58.261 57.093 1.168 RESID 15 (Q): CB 29.119 29.119 29.070 0.049 RESID 15 (Q): H 7.521 7.521 7.634 -0.113 RESID 16 (L): HA 4.102 4.102 3.905 0.197 RESID 16 (L): CA 58.194 58.194 57.718 0.476 RESID 16 (L): CB 42.033 42.033 41.840 0.193 RESID 16 (L): H 7.979 7.979 7.820 0.159 RESID 17 (E): HA 4.069 4.069 4.046 0.023 RESID 17 (E): CA 57.854 57.854 58.040 -0.186 RESID 17 (E): CB 27.674 27.674 30.007 -2.333 RESID 17 (E): H 8.067 8.067 8.280 -0.213 RESID 18 (N): HA 4.390 4.390 4.623 -0.233 RESID 18 (N): CA 54.955 54.955 54.317 0.638 RESID 18 (N): CB 38.497 38.497 38.767 -0.270 RESID 18 (N): H 7.474 7.474 7.407 0.067 RESID 19 (Y): HA 4.379 4.379 4.452 -0.073 RESID 19 (Y): CA 59.467 59.467 58.132 1.335 RESID 19 (Y): CB 38.086 38.086 37.918 0.168 RESID 19 (Y): H 7.853 7.853 7.233 0.620 RESID 20 (C): HA 4.562 4.562 4.564 -0.002 RESID 20 (C): CA 54.523 54.523 57.024 -2.501 RESID 20 (C): CB 36.967 36.967 28.183 8.784 RESID 20 (C): H 7.535 7.535 8.050 -0.515 RESID 21 (N): HA 4.713 4.713 4.693 0.020 RESID 21 (N): CA 53.087 53.087 52.922 0.165 RESID 21 (N): CB 38.930 38.930 36.719 2.211 RESID 21 (N): H 7.968 7.968 8.820 -0.852 N HA C CA CB H RESID 3 (V): ----- -0.029 ----- ----- 0.335 0.024 RESID 4 (E): ----- 0.263 ----- ----- -1.215 -0.687 RESID 5 (Q): ----- -0.130 ----- -0.250 0.471 0.025 RESID 6 (C): ----- -0.142 ----- -4.193 ----- 0.218 RESID 7 (C): ----- 0.320 ----- -4.050 ----- -0.308 RESID 8 (T): ----- -0.306 ----- 0.795 -0.634 -0.264 RESID 9 (S): ----- -0.058 ----- -1.087 -2.207 -0.161 RESID 10 (I): ----- 0.263 ----- -2.148 0.951 -0.326 RESID 11 (C): ----- 0.181 ----- -5.970 ----- 0.750 RESID 12 (S): ----- -0.235 ----- -0.474 1.112 0.090 RESID 13 (L): ----- 0.123 ----- 0.912 0.178 -0.138 RESID 14 (Y): ----- -0.060 ----- 0.169 0.545 -0.503 RESID 15 (Q): ----- -0.065 ----- 1.168 0.049 -0.113 RESID 16 (L): ----- 0.197 ----- 0.476 0.193 0.159 RESID 17 (E): ----- 0.023 ----- -0.186 -2.333 -0.213 RESID 18 (N): ----- -0.233 ----- 0.638 -0.270 0.067 RESID 19 (Y): ----- -0.073 ----- 1.335 0.168 0.620 RESID 20 (C): ----- -0.002 ----- -2.501 8.784 -0.515 RESID 21 (N): ----- 0.020 ----- 0.165 2.211 -0.852 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 20 Average Difference: -0.020 +/- 0.191 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: 2.206 ppm Count: 18 Average Difference: 0.813 +/- 2.111 ppm DATA CS_STAT_INFO CB RMS: 2.465 ppm Count: 16 Average Difference: -0.521 +/- 2.488 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 20 Average Difference: 0.101 +/- 0.393 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.923 3.923 3.594 0.329 RESID 2 (I): CA 62.665 62.665 63.558 -0.893 RESID 2 (I): H 8.376 8.376 8.361 0.015 RESID 3 (V): HA 3.649 3.649 3.699 -0.050 RESID 3 (V): CB 31.695 31.695 30.615 1.080 RESID 3 (V): H 7.917 7.917 7.918 -0.001 RESID 4 (E): HA 4.194 4.194 3.949 0.245 RESID 4 (E): CB 27.922 27.922 29.098 -1.176 RESID 4 (E): H 7.994 7.994 8.447 -0.453 RESID 5 (Q): HA 4.002 4.002 4.110 -0.108 RESID 5 (Q): CA 58.634 58.634 58.285 0.349 RESID 5 (Q): CB 29.215 29.215 28.481 0.734 RESID 5 (Q): H 8.210 8.210 8.051 0.159 RESID 6 (C): HA 4.811 4.811 4.744 0.067 RESID 6 (C): CA 54.548 54.548 59.174 -4.626 RESID 6 (C): H 8.138 8.138 7.520 0.618 RESID 7 (C): HA 4.762 4.762 4.561 0.201 RESID 7 (C): CA 57.111 57.111 60.856 -3.745 RESID 7 (C): H 8.228 8.228 8.668 -0.440 RESID 8 (T): HA 4.038 4.038 4.406 -0.368 RESID 8 (T): CA 64.343 64.343 62.376 1.967 RESID 8 (T): CB 68.548 68.548 69.816 -1.268 RESID 8 (T): H 8.010 8.010 7.991 0.019 RESID 9 (S): HA 4.668 4.668 4.670 -0.002 RESID 9 (S): CA 56.043 56.043 57.704 -1.661 RESID 9 (S): CB 63.877 63.877 64.722 -0.845 RESID 9 (S): H 7.417 7.417 8.099 -0.682 RESID 10 (I): HA 4.377 4.377 4.105 0.272 RESID 10 (I): CA 59.861 59.861 61.495 -1.634 RESID 10 (I): CB 39.419 39.419 38.541 0.878 RESID 10 (I): H 7.756 7.756 8.092 -0.336 RESID 11 (C): HA 4.985 4.985 4.616 0.369 RESID 11 (C): CA 52.917 52.917 58.317 -5.400 RESID 11 (C): H 9.351 9.351 8.591 0.760 RESID 12 (S): HA 4.553 4.553 4.569 -0.016 RESID 12 (S): CA 56.396 56.396 56.949 -0.553 RESID 12 (S): CB 65.643 65.643 64.748 0.895 RESID 12 (S): H 8.551 8.551 8.661 -0.110 RESID 13 (L): HA 3.938 3.938 3.882 0.056 RESID 13 (L): CA 58.536 58.536 58.379 0.157 RESID 13 (L): CB 41.364 41.364 41.175 0.188 RESID 13 (L): H 8.596 8.596 8.624 -0.028 RESID 14 (Y): HA 4.116 4.116 4.581 -0.465 RESID 14 (Y): CA 60.260 60.260 58.232 2.028 RESID 14 (Y): CB 37.840 37.840 36.683 1.157 RESID 14 (Y): H 7.477 7.477 8.040 -0.563 RESID 15 (Q): HA 3.937 3.937 4.063 -0.126 RESID 15 (Q): CA 58.261 58.261 57.414 0.847 RESID 15 (Q): CB 29.119 29.119 29.907 -0.787 RESID 15 (Q): H 7.521 7.521 7.833 -0.312 RESID 16 (L): HA 4.102 4.102 3.955 0.147 RESID 16 (L): CA 58.194 58.194 56.911 1.283 RESID 16 (L): CB 42.033 42.033 40.782 1.251 RESID 16 (L): H 7.979 7.979 7.671 0.308 RESID 17 (E): HA 4.069 4.069 3.997 0.072 RESID 17 (E): CA 57.854 57.854 58.702 -0.848 RESID 17 (E): CB 27.674 27.674 29.311 -1.637 RESID 17 (E): H 8.067 8.067 8.071 -0.004 RESID 18 (N): HA 4.390 4.390 4.647 -0.257 RESID 18 (N): CA 54.955 54.955 55.396 -0.441 RESID 18 (N): CB 38.497 38.497 39.329 -0.832 RESID 18 (N): H 7.474 7.474 7.567 -0.094 RESID 19 (Y): HA 4.379 4.379 4.464 -0.085 RESID 19 (Y): CA 59.467 59.467 58.955 0.512 RESID 19 (Y): CB 38.086 38.086 37.047 1.039 RESID 19 (Y): H 7.853 7.853 7.254 0.599 RESID 20 (C): HA 4.562 4.562 4.572 -0.010 RESID 20 (C): CA 54.523 54.523 58.890 -4.367 RESID 20 (C): CB 36.967 36.967 28.170 8.797 RESID 20 (C): H 7.535 7.535 8.153 -0.618 RESID 21 (N): HA 4.713 4.713 4.923 -0.210 RESID 21 (N): CA 53.087 53.087 53.180 -0.093 RESID 21 (N): CB 38.930 38.930 40.132 -1.202 RESID 21 (N): H 7.968 7.968 8.105 -0.137 N HA C CA CB H RESID 3 (V): ----- -0.050 ----- ----- 1.080 -0.001 RESID 4 (E): ----- 0.245 ----- ----- -1.176 -0.453 RESID 5 (Q): ----- -0.108 ----- 0.349 0.734 0.159 RESID 6 (C): ----- 0.067 ----- -4.626 ----- 0.618 RESID 7 (C): ----- 0.201 ----- -3.745 ----- -0.440 RESID 8 (T): ----- -0.368 ----- 1.967 -1.268 0.019 RESID 9 (S): ----- -0.002 ----- -1.661 -0.845 -0.682 RESID 10 (I): ----- 0.272 ----- -1.634 0.878 -0.336 RESID 11 (C): ----- 0.369 ----- -5.400 ----- 0.760 RESID 12 (S): ----- -0.016 ----- -0.553 0.895 -0.110 RESID 13 (L): ----- 0.056 ----- 0.157 0.188 -0.028 RESID 14 (Y): ----- -0.465 ----- 2.028 1.157 -0.563 RESID 15 (Q): ----- -0.126 ----- 0.847 -0.787 -0.312 RESID 16 (L): ----- 0.147 ----- 1.283 1.251 0.308 RESID 17 (E): ----- 0.072 ----- -0.848 -1.637 -0.004 RESID 18 (N): ----- -0.257 ----- -0.441 -0.832 -0.094 RESID 19 (Y): ----- -0.085 ----- 0.512 1.039 0.599 RESID 20 (C): ----- -0.010 ----- -4.367 8.797 -0.618 RESID 21 (N): ----- -0.210 ----- -0.093 -1.202 -0.137 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 20 Average Difference: -0.003 +/- 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: 2.379 ppm Count: 18 Average Difference: 0.951 +/- 2.244 ppm DATA CS_STAT_INFO CB RMS: 2.421 ppm Count: 16 Average Difference: -0.517 +/- 2.443 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 20 Average Difference: 0.065 +/- 0.408 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.923 3.923 4.136 -0.213 RESID 2 (I): CA 62.665 62.665 62.339 0.326 RESID 2 (I): H 8.376 8.376 8.401 -0.025 RESID 3 (V): HA 3.649 3.649 3.780 -0.131 RESID 3 (V): CB 31.695 31.695 31.079 0.616 RESID 3 (V): H 7.917 7.917 7.966 -0.049 RESID 4 (E): HA 4.194 4.194 4.202 -0.008 RESID 4 (E): CB 27.922 27.922 28.032 -0.110 RESID 4 (E): H 7.994 7.994 8.781 -0.787 RESID 5 (Q): HA 4.002 4.002 4.327 -0.325 RESID 5 (Q): CA 58.634 58.634 57.358 1.276 RESID 5 (Q): CB 29.215 29.215 29.565 -0.350 RESID 5 (Q): H 8.210 8.210 7.678 0.532 RESID 6 (C): HA 4.811 4.811 5.019 -0.208 RESID 6 (C): CA 54.548 54.548 59.652 -5.104 RESID 6 (C): H 8.138 8.138 7.818 0.320 RESID 7 (C): HA 4.762 4.762 4.441 0.321 RESID 7 (C): CA 57.111 57.111 61.384 -4.273 RESID 7 (C): H 8.228 8.228 8.787 -0.559 RESID 8 (T): HA 4.038 4.038 4.245 -0.207 RESID 8 (T): CA 64.343 64.343 63.602 0.741 RESID 8 (T): CB 68.548 68.548 69.125 -0.577 RESID 8 (T): H 8.010 8.010 8.111 -0.101 RESID 9 (S): HA 4.668 4.668 4.742 -0.074 RESID 9 (S): CA 56.043 56.043 56.733 -0.690 RESID 9 (S): CB 63.877 63.877 64.598 -0.721 RESID 9 (S): H 7.417 7.417 7.518 -0.101 RESID 10 (I): HA 4.377 4.377 4.111 0.266 RESID 10 (I): CA 59.861 59.861 62.057 -2.196 RESID 10 (I): CB 39.419 39.419 38.119 1.300 RESID 10 (I): H 7.756 7.756 8.250 -0.494 RESID 11 (C): HA 4.985 4.985 5.228 -0.243 RESID 11 (C): CA 52.917 52.917 57.941 -5.024 RESID 11 (C): H 9.351 9.351 8.621 0.730 RESID 12 (S): HA 4.553 4.553 4.820 -0.267 RESID 12 (S): CA 56.396 56.396 57.029 -0.633 RESID 12 (S): CB 65.643 65.643 65.197 0.446 RESID 12 (S): H 8.551 8.551 8.794 -0.243 RESID 13 (L): HA 3.938 3.938 3.852 0.086 RESID 13 (L): CA 58.536 58.536 57.601 0.935 RESID 13 (L): CB 41.364 41.364 41.168 0.196 RESID 13 (L): H 8.596 8.596 8.782 -0.186 RESID 14 (Y): HA 4.116 4.116 4.522 -0.406 RESID 14 (Y): CA 60.260 60.260 59.546 0.714 RESID 14 (Y): CB 37.840 37.840 37.368 0.472 RESID 14 (Y): H 7.477 7.477 7.633 -0.156 RESID 15 (Q): HA 3.937 3.937 4.204 -0.267 RESID 15 (Q): CA 58.261 58.261 58.010 0.251 RESID 15 (Q): CB 29.119 29.119 29.209 -0.090 RESID 15 (Q): H 7.521 7.521 8.141 -0.620 RESID 16 (L): HA 4.102 4.102 4.370 -0.268 RESID 16 (L): CA 58.194 58.194 56.751 1.443 RESID 16 (L): CB 42.033 42.033 40.703 1.331 RESID 16 (L): H 7.979 7.979 7.548 0.431 RESID 17 (E): HA 4.069 4.069 3.997 0.072 RESID 17 (E): CA 57.854 57.854 58.793 -0.939 RESID 17 (E): CB 27.674 27.674 29.055 -1.381 RESID 17 (E): H 8.067 8.067 7.803 0.264 RESID 18 (N): HA 4.390 4.390 4.381 0.009 RESID 18 (N): CA 54.955 54.955 55.349 -0.394 RESID 18 (N): CB 38.497 38.497 38.181 0.316 RESID 18 (N): H 7.474 7.474 7.560 -0.086 RESID 19 (Y): HA 4.379 4.379 4.561 -0.182 RESID 19 (Y): CA 59.467 59.467 59.214 0.253 RESID 19 (Y): CB 38.086 38.086 38.000 0.086 RESID 19 (Y): H 7.853 7.853 7.386 0.467 RESID 20 (C): HA 4.562 4.562 4.435 0.127 RESID 20 (C): CA 54.523 54.523 59.709 -5.186 RESID 20 (C): CB 36.967 36.967 25.275 11.692 RESID 20 (C): H 7.535 7.535 8.034 -0.499 RESID 21 (N): HA 4.713 4.713 4.877 -0.164 RESID 21 (N): CA 53.087 53.087 53.357 -0.270 RESID 21 (N): CB 38.930 38.930 39.212 -0.282 RESID 21 (N): H 7.968 7.968 8.371 -0.403 N HA C CA CB H RESID 3 (V): ----- -0.131 ----- ----- 0.616 -0.049 RESID 4 (E): ----- -0.008 ----- ----- -0.110 -0.787 RESID 5 (Q): ----- -0.325 ----- 1.276 -0.350 0.532 RESID 6 (C): ----- -0.208 ----- -5.104 ----- 0.320 RESID 7 (C): ----- 0.321 ----- -4.273 ----- -0.559 RESID 8 (T): ----- -0.207 ----- 0.741 -0.577 -0.101 RESID 9 (S): ----- -0.074 ----- -0.690 -0.721 -0.101 RESID 10 (I): ----- 0.266 ----- -2.196 1.300 -0.494 RESID 11 (C): ----- -0.243 ----- -5.024 ----- 0.730 RESID 12 (S): ----- -0.267 ----- -0.633 0.446 -0.243 RESID 13 (L): ----- 0.086 ----- 0.935 0.196 -0.186 RESID 14 (Y): ----- -0.406 ----- 0.714 0.472 -0.156 RESID 15 (Q): ----- -0.267 ----- 0.251 -0.090 -0.620 RESID 16 (L): ----- -0.268 ----- 1.443 1.331 0.431 RESID 17 (E): ----- 0.072 ----- -0.939 -1.381 0.264 RESID 18 (N): ----- 0.009 ----- -0.394 0.316 -0.086 RESID 19 (Y): ----- -0.182 ----- 0.253 0.086 0.467 RESID 20 (C): ----- 0.127 ----- -5.186 11.692 -0.499 RESID 21 (N): ----- -0.164 ----- -0.270 -0.282 -0.403 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 20 Average Difference: 0.104 +/- 0.198 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: 2.462 ppm Count: 18 Average Difference: 1.043 +/- 2.295 ppm DATA CS_STAT_INFO CB RMS: 3.001 ppm Count: 16 Average Difference: -0.809 +/- 2.985 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 20 Average Difference: 0.078 +/- 0.422 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.923 3.923 4.095 -0.172 RESID 2 (I): CA 62.665 62.665 61.462 1.203 RESID 2 (I): H 8.376 8.376 8.466 -0.090 RESID 3 (V): HA 3.649 3.649 3.638 0.011 RESID 3 (V): CB 31.695 31.695 31.473 0.222 RESID 3 (V): H 7.917 7.917 7.845 0.072 RESID 4 (E): HA 4.194 4.194 4.046 0.148 RESID 4 (E): CB 27.922 27.922 28.200 -0.278 RESID 4 (E): H 7.994 7.994 8.865 -0.871 RESID 5 (Q): HA 4.002 4.002 4.250 -0.248 RESID 5 (Q): CA 58.634 58.634 57.890 0.744 RESID 5 (Q): CB 29.215 29.215 28.814 0.401 RESID 5 (Q): H 8.210 8.210 8.196 0.014 RESID 6 (C): HA 4.811 4.811 5.067 -0.256 RESID 6 (C): CA 54.548 54.548 58.804 -4.256 RESID 6 (C): H 8.138 8.138 7.672 0.466 RESID 7 (C): HA 4.762 4.762 4.538 0.224 RESID 7 (C): CA 57.111 57.111 61.073 -3.962 RESID 7 (C): H 8.228 8.228 8.593 -0.365 RESID 8 (T): HA 4.038 4.038 4.211 -0.173 RESID 8 (T): CA 64.343 64.343 63.992 0.351 RESID 8 (T): CB 68.548 68.548 69.210 -0.662 RESID 8 (T): H 8.010 8.010 8.247 -0.237 RESID 9 (S): HA 4.668 4.668 4.733 -0.065 RESID 9 (S): CA 56.043 56.043 56.755 -0.712 RESID 9 (S): CB 63.877 63.877 65.035 -1.158 RESID 9 (S): H 7.417 7.417 7.570 -0.153 RESID 10 (I): HA 4.377 4.377 4.147 0.230 RESID 10 (I): CA 59.861 59.861 62.300 -2.439 RESID 10 (I): CB 39.419 39.419 38.055 1.364 RESID 10 (I): H 7.756 7.756 8.160 -0.404 RESID 11 (C): HA 4.985 4.985 4.825 0.160 RESID 11 (C): CA 52.917 52.917 56.303 -3.386 RESID 11 (C): H 9.351 9.351 8.269 1.082 RESID 12 (S): HA 4.553 4.553 4.715 -0.162 RESID 12 (S): CA 56.396 56.396 56.807 -0.411 RESID 12 (S): CB 65.643 65.643 64.531 1.113 RESID 12 (S): H 8.551 8.551 8.613 -0.062 RESID 13 (L): HA 3.938 3.938 4.044 -0.106 RESID 13 (L): CA 58.536 58.536 57.439 1.097 RESID 13 (L): CB 41.364 41.364 41.753 -0.389 RESID 13 (L): H 8.596 8.596 8.783 -0.187 RESID 14 (Y): HA 4.116 4.116 4.169 -0.053 RESID 14 (Y): CA 60.260 60.260 60.554 -0.294 RESID 14 (Y): CB 37.840 37.840 38.419 -0.579 RESID 14 (Y): H 7.477 7.477 7.886 -0.409 RESID 15 (Q): HA 3.937 3.937 3.752 0.185 RESID 15 (Q): CA 58.261 58.261 58.356 -0.095 RESID 15 (Q): CB 29.119 29.119 28.661 0.458 RESID 15 (Q): H 7.521 7.521 7.376 0.145 RESID 16 (L): HA 4.102 4.102 3.629 0.473 RESID 16 (L): CA 58.194 58.194 57.368 0.826 RESID 16 (L): CB 42.033 42.033 41.608 0.425 RESID 16 (L): H 7.979 7.979 7.432 0.547 RESID 17 (E): HA 4.069 4.069 4.067 0.002 RESID 17 (E): CA 57.854 57.854 58.195 -0.341 RESID 17 (E): CB 27.674 27.674 29.479 -1.805 RESID 17 (E): H 8.067 8.067 8.165 -0.098 RESID 18 (N): HA 4.390 4.390 4.539 -0.149 RESID 18 (N): CA 54.955 54.955 54.735 0.220 RESID 18 (N): CB 38.497 38.497 39.502 -1.005 RESID 18 (N): H 7.474 7.474 7.545 -0.071 RESID 19 (Y): HA 4.379 4.379 4.434 -0.055 RESID 19 (Y): CA 59.467 59.467 57.585 1.882 RESID 19 (Y): CB 38.086 38.086 37.987 0.098 RESID 19 (Y): H 7.853 7.853 7.827 0.026 RESID 20 (C): HA 4.562 4.562 4.481 0.081 RESID 20 (C): CA 54.523 54.523 58.007 -3.484 RESID 20 (C): CB 36.967 36.967 27.936 9.031 RESID 20 (C): H 7.535 7.535 7.651 -0.116 RESID 21 (N): HA 4.713 4.713 4.513 0.200 RESID 21 (N): CA 53.087 53.087 53.081 0.006 RESID 21 (N): CB 38.930 38.930 38.045 0.885 RESID 21 (N): H 7.968 7.968 8.748 -0.780 N HA C CA CB H RESID 3 (V): ----- 0.011 ----- ----- 0.222 0.072 RESID 4 (E): ----- 0.148 ----- ----- -0.278 -0.871 RESID 5 (Q): ----- -0.248 ----- 0.744 0.401 0.014 RESID 6 (C): ----- -0.256 ----- -4.256 ----- 0.466 RESID 7 (C): ----- 0.224 ----- -3.962 ----- -0.365 RESID 8 (T): ----- -0.173 ----- 0.351 -0.662 -0.237 RESID 9 (S): ----- -0.065 ----- -0.712 -1.158 -0.153 RESID 10 (I): ----- 0.230 ----- -2.439 1.364 -0.404 RESID 11 (C): ----- 0.160 ----- -3.386 ----- 1.082 RESID 12 (S): ----- -0.162 ----- -0.411 1.113 -0.062 RESID 13 (L): ----- -0.106 ----- 1.097 -0.389 -0.187 RESID 14 (Y): ----- -0.053 ----- -0.294 -0.579 -0.409 RESID 15 (Q): ----- 0.185 ----- -0.095 0.458 0.145 RESID 16 (L): ----- 0.473 ----- 0.826 0.425 0.547 RESID 17 (E): ----- 0.002 ----- -0.341 -1.805 -0.098 RESID 18 (N): ----- -0.149 ----- 0.220 -1.005 -0.071 RESID 19 (Y): ----- -0.055 ----- 1.882 0.098 0.026 RESID 20 (C): ----- 0.081 ----- -3.484 9.031 -0.116 RESID 21 (N): ----- 0.200 ----- 0.006 0.885 -0.780 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 20 Average Difference: -0.014 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.998 ppm Count: 18 Average Difference: 0.725 +/- 1.916 ppm DATA CS_STAT_INFO CB RMS: 2.406 ppm Count: 16 Average Difference: -0.507 +/- 2.429 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 20 Average Difference: 0.075 +/- 0.434 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.923 3.923 3.510 0.413 RESID 2 (I): CA 62.665 62.665 62.794 -0.129 RESID 2 (I): H 8.376 8.376 8.160 0.216 RESID 3 (V): HA 3.649 3.649 3.678 -0.029 RESID 3 (V): CB 31.695 31.695 31.166 0.529 RESID 3 (V): H 7.917 7.917 7.773 0.144 RESID 4 (E): HA 4.194 4.194 4.142 0.052 RESID 4 (E): CB 27.922 27.922 29.002 -1.080 RESID 4 (E): H 7.994 7.994 8.620 -0.626 RESID 5 (Q): HA 4.002 4.002 4.209 -0.207 RESID 5 (Q): CA 58.634 58.634 58.358 0.276 RESID 5 (Q): CB 29.215 29.215 28.891 0.324 RESID 5 (Q): H 8.210 8.210 7.890 0.320 RESID 6 (C): HA 4.811 4.811 4.852 -0.041 RESID 6 (C): CA 54.548 54.548 58.664 -4.116 RESID 6 (C): H 8.138 8.138 7.639 0.499 RESID 7 (C): HA 4.762 4.762 4.449 0.313 RESID 7 (C): CA 57.111 57.111 61.107 -3.996 RESID 7 (C): H 8.228 8.228 8.886 -0.658 RESID 8 (T): HA 4.038 4.038 4.380 -0.342 RESID 8 (T): CA 64.343 64.343 63.459 0.885 RESID 8 (T): CB 68.548 68.548 68.978 -0.430 RESID 8 (T): H 8.010 8.010 8.030 -0.020 RESID 9 (S): HA 4.668 4.668 4.791 -0.123 RESID 9 (S): CA 56.043 56.043 56.752 -0.709 RESID 9 (S): CB 63.877 63.877 64.753 -0.876 RESID 9 (S): H 7.417 7.417 7.529 -0.112 RESID 10 (I): HA 4.377 4.377 4.270 0.107 RESID 10 (I): CA 59.861 59.861 61.210 -1.349 RESID 10 (I): CB 39.419 39.419 38.818 0.601 RESID 10 (I): H 7.756 7.756 8.231 -0.475 RESID 11 (C): HA 4.985 4.985 4.837 0.148 RESID 11 (C): CA 52.917 52.917 57.184 -4.267 RESID 11 (C): H 9.351 9.351 8.273 1.078 RESID 12 (S): HA 4.553 4.553 4.845 -0.292 RESID 12 (S): CA 56.396 56.396 56.609 -0.213 RESID 12 (S): CB 65.643 65.643 64.431 1.212 RESID 12 (S): H 8.551 8.551 8.277 0.274 RESID 13 (L): HA 3.938 3.938 4.021 -0.083 RESID 13 (L): CA 58.536 58.536 57.814 0.722 RESID 13 (L): CB 41.364 41.364 41.846 -0.482 RESID 13 (L): H 8.596 8.596 8.901 -0.305 RESID 14 (Y): HA 4.116 4.116 4.009 0.107 RESID 14 (Y): CA 60.260 60.260 61.264 -1.004 RESID 14 (Y): CB 37.840 37.840 38.467 -0.627 RESID 14 (Y): H 7.477 7.477 7.829 -0.352 RESID 15 (Q): HA 3.937 3.937 3.908 0.029 RESID 15 (Q): CA 58.261 58.261 57.430 0.831 RESID 15 (Q): CB 29.119 29.119 28.200 0.919 RESID 15 (Q): H 7.521 7.521 7.568 -0.047 RESID 16 (L): HA 4.102 4.102 3.685 0.417 RESID 16 (L): CA 58.194 58.194 57.493 0.701 RESID 16 (L): CB 42.033 42.033 41.794 0.239 RESID 16 (L): H 7.979 7.979 8.272 -0.293 RESID 17 (E): HA 4.069 4.069 3.966 0.103 RESID 17 (E): CA 57.854 57.854 58.691 -0.837 RESID 17 (E): CB 27.674 27.674 29.359 -1.685 RESID 17 (E): H 8.067 8.067 8.144 -0.077 RESID 18 (N): HA 4.390 4.390 4.344 0.046 RESID 18 (N): CA 54.955 54.955 54.810 0.145 RESID 18 (N): CB 38.497 38.497 38.004 0.493 RESID 18 (N): H 7.474 7.474 7.288 0.186 RESID 19 (Y): HA 4.379 4.379 4.460 -0.081 RESID 19 (Y): CA 59.467 59.467 57.380 2.087 RESID 19 (Y): CB 38.086 38.086 37.912 0.174 RESID 19 (Y): H 7.853 7.853 7.085 0.768 RESID 20 (C): HA 4.562 4.562 4.433 0.129 RESID 20 (C): CA 54.523 54.523 58.615 -4.092 RESID 20 (C): CB 36.967 36.967 27.715 9.252 RESID 20 (C): H 7.535 7.535 7.637 -0.102 RESID 21 (N): HA 4.713 4.713 4.638 0.075 RESID 21 (N): CA 53.087 53.087 53.424 -0.337 RESID 21 (N): CB 38.930 38.930 38.857 0.073 RESID 21 (N): H 7.968 7.968 8.450 -0.482 N HA C CA CB H RESID 3 (V): ----- -0.029 ----- ----- 0.529 0.144 RESID 4 (E): ----- 0.052 ----- ----- -1.080 -0.626 RESID 5 (Q): ----- -0.207 ----- 0.276 0.324 0.320 RESID 6 (C): ----- -0.041 ----- -4.116 ----- 0.499 RESID 7 (C): ----- 0.313 ----- -3.996 ----- -0.658 RESID 8 (T): ----- -0.342 ----- 0.885 -0.430 -0.020 RESID 9 (S): ----- -0.123 ----- -0.709 -0.876 -0.112 RESID 10 (I): ----- 0.107 ----- -1.349 0.601 -0.475 RESID 11 (C): ----- 0.148 ----- -4.267 ----- 1.078 RESID 12 (S): ----- -0.292 ----- -0.213 1.212 0.274 RESID 13 (L): ----- -0.083 ----- 0.722 -0.482 -0.305 RESID 14 (Y): ----- 0.107 ----- -1.004 -0.627 -0.352 RESID 15 (Q): ----- 0.029 ----- 0.831 0.919 -0.047 RESID 16 (L): ----- 0.417 ----- 0.701 0.239 -0.293 RESID 17 (E): ----- 0.103 ----- -0.837 -1.685 -0.077 RESID 18 (N): ----- 0.046 ----- 0.145 0.493 0.186 RESID 19 (Y): ----- -0.081 ----- 2.087 0.174 0.768 RESID 20 (C): ----- 0.129 ----- -4.092 9.252 -0.102 RESID 21 (N): ----- 0.075 ----- -0.337 0.073 -0.482 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 20 Average Difference: -0.037 +/- 0.202 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: 2.095 ppm Count: 18 Average Difference: 0.856 +/- 1.968 ppm DATA CS_STAT_INFO CB RMS: 2.431 ppm Count: 16 Average Difference: -0.540 +/- 2.448 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 20 Average Difference: 0.003 +/- 0.453 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.923 3.923 3.597 0.326 RESID 2 (I): CA 62.665 62.665 62.469 0.196 RESID 2 (I): H 8.376 8.376 8.131 0.245 RESID 3 (V): HA 3.649 3.649 3.693 -0.044 RESID 3 (V): CB 31.695 31.695 30.804 0.891 RESID 3 (V): H 7.917 7.917 8.089 -0.172 RESID 4 (E): HA 4.194 4.194 4.205 -0.011 RESID 4 (E): CB 27.922 27.922 28.479 -0.557 RESID 4 (E): H 7.994 7.994 8.715 -0.721 RESID 5 (Q): HA 4.002 4.002 4.472 -0.470 RESID 5 (Q): CA 58.634 58.634 56.949 1.685 RESID 5 (Q): CB 29.215 29.215 30.703 -1.488 RESID 5 (Q): H 8.210 8.210 7.821 0.389 RESID 6 (C): HA 4.811 4.811 4.936 -0.125 RESID 6 (C): CA 54.548 54.548 60.150 -5.602 RESID 6 (C): H 8.138 8.138 8.338 -0.200 RESID 7 (C): HA 4.762 4.762 4.544 0.218 RESID 7 (C): CA 57.111 57.111 60.948 -3.837 RESID 7 (C): H 8.228 8.228 8.648 -0.420 RESID 8 (T): HA 4.038 4.038 4.175 -0.137 RESID 8 (T): CA 64.343 64.343 64.327 0.016 RESID 8 (T): CB 68.548 68.548 69.030 -0.482 RESID 8 (T): H 8.010 8.010 7.900 0.110 RESID 9 (S): HA 4.668 4.668 4.677 -0.009 RESID 9 (S): CA 56.043 56.043 56.649 -0.606 RESID 9 (S): CB 63.877 63.877 64.936 -1.059 RESID 9 (S): H 7.417 7.417 7.427 -0.010 RESID 10 (I): HA 4.377 4.377 4.171 0.206 RESID 10 (I): CA 59.861 59.861 62.172 -2.311 RESID 10 (I): CB 39.419 39.419 38.322 1.097 RESID 10 (I): H 7.756 7.756 8.189 -0.433 RESID 11 (C): HA 4.985 4.985 5.148 -0.163 RESID 11 (C): CA 52.917 52.917 56.476 -3.559 RESID 11 (C): H 9.351 9.351 8.323 1.028 RESID 12 (S): HA 4.553 4.553 4.893 -0.340 RESID 12 (S): CA 56.396 56.396 56.216 0.180 RESID 12 (S): CB 65.643 65.643 64.749 0.894 RESID 12 (S): H 8.551 8.551 8.893 -0.342 RESID 13 (L): HA 3.938 3.938 3.959 -0.021 RESID 13 (L): CA 58.536 58.536 57.309 1.226 RESID 13 (L): CB 41.364 41.364 41.380 -0.016 RESID 13 (L): H 8.596 8.596 8.743 -0.147 RESID 14 (Y): HA 4.116 4.116 4.622 -0.506 RESID 14 (Y): CA 60.260 60.260 59.607 0.653 RESID 14 (Y): CB 37.840 37.840 37.711 0.130 RESID 14 (Y): H 7.477 7.477 7.464 0.013 RESID 15 (Q): HA 3.937 3.937 4.288 -0.351 RESID 15 (Q): CA 58.261 58.261 57.944 0.317 RESID 15 (Q): CB 29.119 29.119 29.447 -0.328 RESID 15 (Q): H 7.521 7.521 7.926 -0.405 RESID 16 (L): HA 4.102 4.102 4.279 -0.177 RESID 16 (L): CA 58.194 58.194 57.766 0.428 RESID 16 (L): CB 42.033 42.033 41.480 0.553 RESID 16 (L): H 7.979 7.979 7.860 0.119 RESID 17 (E): HA 4.069 4.069 3.997 0.072 RESID 17 (E): CA 57.854 57.854 58.830 -0.976 RESID 17 (E): CB 27.674 27.674 29.086 -1.412 RESID 17 (E): H 8.067 8.067 7.943 0.124 RESID 18 (N): HA 4.390 4.390 4.356 0.034 RESID 18 (N): CA 54.955 54.955 54.592 0.363 RESID 18 (N): CB 38.497 38.497 38.207 0.290 RESID 18 (N): H 7.474 7.474 7.840 -0.366 RESID 19 (Y): HA 4.379 4.379 4.665 -0.286 RESID 19 (Y): CA 59.467 59.467 58.866 0.601 RESID 19 (Y): CB 38.086 38.086 38.843 -0.757 RESID 19 (Y): H 7.853 7.853 7.559 0.294 RESID 20 (C): HA 4.562 4.562 4.611 -0.049 RESID 20 (C): CA 54.523 54.523 59.190 -4.667 RESID 20 (C): CB 36.967 36.967 28.006 8.961 RESID 20 (C): H 7.535 7.535 8.405 -0.870 RESID 21 (N): HA 4.713 4.713 4.840 -0.127 RESID 21 (N): CA 53.087 53.087 53.222 -0.135 RESID 21 (N): CB 38.930 38.930 39.603 -0.673 RESID 21 (N): H 7.968 7.968 8.234 -0.266 N HA C CA CB H RESID 3 (V): ----- -0.044 ----- ----- 0.891 -0.172 RESID 4 (E): ----- -0.011 ----- ----- -0.557 -0.721 RESID 5 (Q): ----- -0.470 ----- 1.685 -1.488 0.389 RESID 6 (C): ----- -0.125 ----- -5.602 ----- -0.200 RESID 7 (C): ----- 0.218 ----- -3.837 ----- -0.420 RESID 8 (T): ----- -0.137 ----- 0.016 -0.482 0.110 RESID 9 (S): ----- -0.009 ----- -0.606 -1.059 -0.010 RESID 10 (I): ----- 0.206 ----- -2.311 1.097 -0.433 RESID 11 (C): ----- -0.163 ----- -3.559 ----- 1.028 RESID 12 (S): ----- -0.340 ----- 0.180 0.894 -0.342 RESID 13 (L): ----- -0.021 ----- 1.226 -0.016 -0.147 RESID 14 (Y): ----- -0.506 ----- 0.653 0.130 0.013 RESID 15 (Q): ----- -0.351 ----- 0.317 -0.328 -0.405 RESID 16 (L): ----- -0.177 ----- 0.428 0.553 0.119 RESID 17 (E): ----- 0.072 ----- -0.976 -1.412 0.124 RESID 18 (N): ----- 0.034 ----- 0.363 0.290 -0.366 RESID 19 (Y): ----- -0.286 ----- 0.601 -0.757 0.294 RESID 20 (C): ----- -0.049 ----- -4.667 8.961 -0.870 RESID 21 (N): ----- -0.127 ----- -0.135 -0.673 -0.266 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 20 Average Difference: 0.098 +/- 0.220 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: 2.271 ppm Count: 18 Average Difference: 0.890 +/- 2.150 ppm DATA CS_STAT_INFO CB RMS: 2.378 ppm Count: 16 Average Difference: -0.378 +/- 2.425 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 20 Average Difference: 0.102 +/- 0.423 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.923 3.923 4.080 -0.157 RESID 2 (I): CA 62.665 62.665 61.587 1.078 RESID 2 (I): H 8.376 8.376 8.781 -0.405 RESID 3 (V): HA 3.649 3.649 3.701 -0.052 RESID 3 (V): CB 31.695 31.695 31.256 0.439 RESID 3 (V): H 7.917 7.917 7.937 -0.020 RESID 4 (E): HA 4.194 4.194 4.050 0.144 RESID 4 (E): CB 27.922 27.922 28.249 -0.327 RESID 4 (E): H 7.994 7.994 8.906 -0.912 RESID 5 (Q): HA 4.002 4.002 4.402 -0.400 RESID 5 (Q): CA 58.634 58.634 57.039 1.595 RESID 5 (Q): CB 29.215 29.215 29.286 -0.071 RESID 5 (Q): H 8.210 8.210 7.669 0.541 RESID 6 (C): HA 4.811 4.811 4.963 -0.152 RESID 6 (C): CA 54.548 54.548 58.774 -4.226 RESID 6 (C): H 8.138 8.138 7.671 0.467 RESID 7 (C): HA 4.762 4.762 4.504 0.258 RESID 7 (C): CA 57.111 57.111 61.479 -4.368 RESID 7 (C): H 8.228 8.228 8.816 -0.588 RESID 8 (T): HA 4.038 4.038 4.396 -0.358 RESID 8 (T): CA 64.343 64.343 62.909 1.434 RESID 8 (T): CB 68.548 68.548 69.259 -0.711 RESID 8 (T): H 8.010 8.010 8.220 -0.210 RESID 9 (S): HA 4.668 4.668 4.507 0.161 RESID 9 (S): CA 56.043 56.043 58.137 -2.094 RESID 9 (S): CB 63.877 63.877 64.316 -0.439 RESID 9 (S): H 7.417 7.417 8.183 -0.766 RESID 10 (I): HA 4.377 4.377 4.109 0.268 RESID 10 (I): CA 59.861 59.861 61.789 -1.928 RESID 10 (I): CB 39.419 39.419 38.681 0.738 RESID 10 (I): H 7.756 7.756 8.056 -0.300 RESID 11 (C): HA 4.985 4.985 4.865 0.120 RESID 11 (C): CA 52.917 52.917 58.100 -5.183 RESID 11 (C): H 9.351 9.351 8.455 0.896 RESID 12 (S): HA 4.553 4.553 4.941 -0.388 RESID 12 (S): CA 56.396 56.396 56.646 -0.250 RESID 12 (S): CB 65.643 65.643 64.686 0.957 RESID 12 (S): H 8.551 8.551 8.846 -0.295 RESID 13 (L): HA 3.938 3.938 4.135 -0.197 RESID 13 (L): CA 58.536 58.536 57.745 0.791 RESID 13 (L): CB 41.364 41.364 41.417 -0.053 RESID 13 (L): H 8.596 8.596 8.800 -0.204 RESID 14 (Y): HA 4.116 4.116 4.071 0.045 RESID 14 (Y): CA 60.260 60.260 61.061 -0.801 RESID 14 (Y): CB 37.840 37.840 38.538 -0.698 RESID 14 (Y): H 7.477 7.477 7.838 -0.361 RESID 15 (Q): HA 3.937 3.937 3.866 0.071 RESID 15 (Q): CA 58.261 58.261 57.958 0.304 RESID 15 (Q): CB 29.119 29.119 29.113 0.006 RESID 15 (Q): H 7.521 7.521 7.553 -0.032 RESID 16 (L): HA 4.102 4.102 3.845 0.257 RESID 16 (L): CA 58.194 58.194 57.871 0.323 RESID 16 (L): CB 42.033 42.033 41.891 0.142 RESID 16 (L): H 7.979 7.979 8.432 -0.453 RESID 17 (E): HA 4.069 4.069 3.952 0.117 RESID 17 (E): CA 57.854 57.854 58.505 -0.651 RESID 17 (E): CB 27.674 27.674 29.496 -1.822 RESID 17 (E): H 8.067 8.067 7.989 0.078 RESID 18 (N): HA 4.390 4.390 4.411 -0.021 RESID 18 (N): CA 54.955 54.955 55.172 -0.217 RESID 18 (N): CB 38.497 38.497 38.269 0.228 RESID 18 (N): H 7.474 7.474 7.309 0.165 RESID 19 (Y): HA 4.379 4.379 4.411 -0.032 RESID 19 (Y): CA 59.467 59.467 58.350 1.117 RESID 19 (Y): CB 38.086 38.086 36.928 1.158 RESID 19 (Y): H 7.853 7.853 7.196 0.657 RESID 20 (C): HA 4.562 4.562 4.301 0.261 RESID 20 (C): CA 54.523 54.523 60.709 -6.186 RESID 20 (C): CB 36.967 36.967 25.814 11.152 RESID 20 (C): H 7.535 7.535 7.967 -0.432 RESID 21 (N): HA 4.713 4.713 4.790 -0.077 RESID 21 (N): CA 53.087 53.087 52.900 0.187 RESID 21 (N): CB 38.930 38.930 38.847 0.083 RESID 21 (N): H 7.968 7.968 7.771 0.197 N HA C CA CB H RESID 3 (V): ----- -0.052 ----- ----- 0.439 -0.020 RESID 4 (E): ----- 0.144 ----- ----- -0.327 -0.912 RESID 5 (Q): ----- -0.400 ----- 1.595 -0.071 0.541 RESID 6 (C): ----- -0.152 ----- -4.226 ----- 0.467 RESID 7 (C): ----- 0.258 ----- -4.368 ----- -0.588 RESID 8 (T): ----- -0.358 ----- 1.434 -0.711 -0.210 RESID 9 (S): ----- 0.161 ----- -2.094 -0.439 -0.766 RESID 10 (I): ----- 0.268 ----- -1.928 0.738 -0.300 RESID 11 (C): ----- 0.120 ----- -5.183 ----- 0.896 RESID 12 (S): ----- -0.388 ----- -0.250 0.957 -0.295 RESID 13 (L): ----- -0.197 ----- 0.791 -0.053 -0.204 RESID 14 (Y): ----- 0.045 ----- -0.801 -0.698 -0.361 RESID 15 (Q): ----- 0.071 ----- 0.304 0.006 -0.032 RESID 16 (L): ----- 0.257 ----- 0.323 0.142 -0.453 RESID 17 (E): ----- 0.117 ----- -0.651 -1.822 0.078 RESID 18 (N): ----- -0.021 ----- -0.217 0.228 0.165 RESID 19 (Y): ----- -0.032 ----- 1.117 1.158 0.657 RESID 20 (C): ----- 0.261 ----- -6.186 11.152 -0.432 RESID 21 (N): ----- -0.077 ----- 0.187 0.083 0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 20 Average Difference: 0.007 +/- 0.216 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: 2.573 ppm Count: 18 Average Difference: 1.060 +/- 2.413 ppm DATA CS_STAT_INFO CB RMS: 2.873 ppm Count: 16 Average Difference: -0.674 +/- 2.884 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 20 Average Difference: 0.099 +/- 0.478 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.923 3.923 3.455 0.468 RESID 2 (I): CA 62.665 62.665 63.914 -1.249 RESID 2 (I): H 8.376 8.376 8.188 0.188 RESID 3 (V): HA 3.649 3.649 3.602 0.047 RESID 3 (V): CB 31.695 31.695 30.521 1.174 RESID 3 (V): H 7.917 7.917 8.068 -0.151 RESID 4 (E): HA 4.194 4.194 3.989 0.205 RESID 4 (E): CB 27.922 27.922 29.099 -1.177 RESID 4 (E): H 7.994 7.994 8.425 -0.431 RESID 5 (Q): HA 4.002 4.002 4.151 -0.149 RESID 5 (Q): CA 58.634 58.634 58.589 0.045 RESID 5 (Q): CB 29.215 29.215 28.530 0.685 RESID 5 (Q): H 8.210 8.210 8.050 0.160 RESID 6 (C): HA 4.811 4.811 4.696 0.115 RESID 6 (C): CA 54.548 54.548 60.160 -5.612 RESID 6 (C): H 8.138 8.138 7.890 0.248 RESID 7 (C): HA 4.762 4.762 4.428 0.334 RESID 7 (C): CA 57.111 57.111 60.855 -3.744 RESID 7 (C): H 8.228 8.228 8.777 -0.549 RESID 8 (T): HA 4.038 4.038 4.448 -0.410 RESID 8 (T): CA 64.343 64.343 62.881 1.462 RESID 8 (T): CB 68.548 68.548 69.772 -1.224 RESID 8 (T): H 8.010 8.010 7.906 0.104 RESID 9 (S): HA 4.668 4.668 4.686 -0.018 RESID 9 (S): CA 56.043 56.043 58.083 -2.040 RESID 9 (S): CB 63.877 63.877 64.497 -0.620 RESID 9 (S): H 7.417 7.417 7.874 -0.457 RESID 10 (I): HA 4.377 4.377 4.321 0.056 RESID 10 (I): CA 59.861 59.861 60.312 -0.451 RESID 10 (I): CB 39.419 39.419 38.891 0.528 RESID 10 (I): H 7.756 7.756 8.055 -0.299 RESID 11 (C): HA 4.985 4.985 5.212 -0.227 RESID 11 (C): CA 52.917 52.917 56.221 -3.304 RESID 11 (C): H 9.351 9.351 8.256 1.095 RESID 12 (S): HA 4.553 4.553 4.889 -0.336 RESID 12 (S): CA 56.396 56.396 56.135 0.261 RESID 12 (S): CB 65.643 65.643 64.530 1.113 RESID 12 (S): H 8.551 8.551 8.636 -0.085 RESID 13 (L): HA 3.938 3.938 4.019 -0.081 RESID 13 (L): CA 58.536 58.536 57.662 0.874 RESID 13 (L): CB 41.364 41.364 41.583 -0.219 RESID 13 (L): H 8.596 8.596 8.804 -0.208 RESID 14 (Y): HA 4.116 4.116 3.970 0.146 RESID 14 (Y): CA 60.260 60.260 61.986 -1.726 RESID 14 (Y): CB 37.840 37.840 38.291 -0.451 RESID 14 (Y): H 7.477 7.477 7.914 -0.437 RESID 15 (Q): HA 3.937 3.937 3.685 0.252 RESID 15 (Q): CA 58.261 58.261 58.469 -0.208 RESID 15 (Q): CB 29.119 29.119 28.526 0.592 RESID 15 (Q): H 7.521 7.521 7.397 0.124 RESID 16 (L): HA 4.102 4.102 3.560 0.542 RESID 16 (L): CA 58.194 58.194 57.835 0.359 RESID 16 (L): CB 42.033 42.033 41.747 0.286 RESID 16 (L): H 7.979 7.979 8.138 -0.159 RESID 17 (E): HA 4.069 4.069 3.946 0.123 RESID 17 (E): CA 57.854 57.854 59.037 -1.183 RESID 17 (E): CB 27.674 27.674 29.494 -1.820 RESID 17 (E): H 8.067 8.067 8.214 -0.147 RESID 18 (N): HA 4.390 4.390 4.369 0.021 RESID 18 (N): CA 54.955 54.955 55.199 -0.244 RESID 18 (N): CB 38.497 38.497 38.511 -0.014 RESID 18 (N): H 7.474 7.474 7.482 -0.008 RESID 19 (Y): HA 4.379 4.379 4.450 -0.071 RESID 19 (Y): CA 59.467 59.467 57.150 2.317 RESID 19 (Y): CB 38.086 38.086 37.712 0.374 RESID 19 (Y): H 7.853 7.853 7.313 0.540 RESID 20 (C): HA 4.562 4.562 4.454 0.108 RESID 20 (C): CA 54.523 54.523 59.143 -4.620 RESID 20 (C): CB 36.967 36.967 27.499 9.468 RESID 20 (C): H 7.535 7.535 7.736 -0.201 RESID 21 (N): HA 4.713 4.713 4.831 -0.118 RESID 21 (N): CA 53.087 53.087 52.502 0.585 RESID 21 (N): CB 38.930 38.930 37.345 1.585 RESID 21 (N): H 7.968 7.968 8.744 -0.776 N HA C CA CB H RESID 3 (V): ----- 0.047 ----- ----- 1.174 -0.151 RESID 4 (E): ----- 0.205 ----- ----- -1.177 -0.431 RESID 5 (Q): ----- -0.149 ----- 0.045 0.685 0.160 RESID 6 (C): ----- 0.115 ----- -5.612 ----- 0.248 RESID 7 (C): ----- 0.334 ----- -3.744 ----- -0.549 RESID 8 (T): ----- -0.410 ----- 1.462 -1.224 0.104 RESID 9 (S): ----- -0.018 ----- -2.040 -0.620 -0.457 RESID 10 (I): ----- 0.056 ----- -0.451 0.528 -0.299 RESID 11 (C): ----- -0.227 ----- -3.304 ----- 1.095 RESID 12 (S): ----- -0.336 ----- 0.261 1.113 -0.085 RESID 13 (L): ----- -0.081 ----- 0.874 -0.219 -0.208 RESID 14 (Y): ----- 0.146 ----- -1.726 -0.451 -0.437 RESID 15 (Q): ----- 0.252 ----- -0.208 0.592 0.124 RESID 16 (L): ----- 0.542 ----- 0.359 0.286 -0.159 RESID 17 (E): ----- 0.123 ----- -1.183 -1.820 -0.147 RESID 18 (N): ----- 0.021 ----- -0.244 -0.014 -0.008 RESID 19 (Y): ----- -0.071 ----- 2.317 0.374 0.540 RESID 20 (C): ----- 0.108 ----- -4.620 9.468 -0.201 RESID 21 (N): ----- -0.118 ----- 0.585 1.585 -0.776 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 20 Average Difference: -0.050 +/- 0.244 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: 2.321 ppm Count: 18 Average Difference: 1.027 +/- 2.142 ppm DATA CS_STAT_INFO CB RMS: 2.536 ppm Count: 16 Average Difference: -0.642 +/- 2.534 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 20 Average Difference: 0.072 +/- 0.415 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.923 3.923 3.868 0.055 RESID 2 (I): CA 62.665 62.665 61.097 1.567 RESID 2 (I): H 8.376 8.376 8.304 0.072 RESID 3 (V): HA 3.649 3.649 3.693 -0.044 RESID 3 (V): CB 31.695 31.695 30.712 0.983 RESID 3 (V): H 7.917 7.917 8.054 -0.137 RESID 4 (E): HA 4.194 4.194 4.085 0.109 RESID 4 (E): CB 27.922 27.922 28.132 -0.210 RESID 4 (E): H 7.994 7.994 8.576 -0.582 RESID 5 (Q): HA 4.002 4.002 4.207 -0.205 RESID 5 (Q): CA 58.634 58.634 58.234 0.400 RESID 5 (Q): CB 29.215 29.215 28.372 0.843 RESID 5 (Q): H 8.210 8.210 8.709 -0.499 RESID 6 (C): HA 4.811 4.811 4.627 0.184 RESID 6 (C): CA 54.548 54.548 59.243 -4.695 RESID 6 (C): H 8.138 8.138 7.614 0.524 RESID 7 (C): HA 4.762 4.762 4.669 0.093 RESID 7 (C): CA 57.111 57.111 60.522 -3.411 RESID 7 (C): H 8.228 8.228 8.572 -0.344 RESID 8 (T): HA 4.038 4.038 4.456 -0.418 RESID 8 (T): CA 64.343 64.343 62.683 1.660 RESID 8 (T): CB 68.548 68.548 69.819 -1.270 RESID 8 (T): H 8.010 8.010 7.943 0.067 RESID 9 (S): HA 4.668 4.668 4.600 0.068 RESID 9 (S): CA 56.043 56.043 58.715 -2.672 RESID 9 (S): CB 63.877 63.877 64.232 -0.355 RESID 9 (S): H 7.417 7.417 7.839 -0.422 RESID 10 (I): HA 4.377 4.377 4.151 0.226 RESID 10 (I): CA 59.861 59.861 61.079 -1.218 RESID 10 (I): CB 39.419 39.419 38.271 1.148 RESID 10 (I): H 7.756 7.756 8.002 -0.246 RESID 11 (C): HA 4.985 4.985 4.781 0.204 RESID 11 (C): CA 52.917 52.917 58.367 -5.450 RESID 11 (C): H 9.351 9.351 8.530 0.821 RESID 12 (S): HA 4.553 4.553 4.756 -0.203 RESID 12 (S): CA 56.396 56.396 56.783 -0.387 RESID 12 (S): CB 65.643 65.643 65.476 0.167 RESID 12 (S): H 8.551 8.551 8.153 0.398 RESID 13 (L): HA 3.938 3.938 4.020 -0.082 RESID 13 (L): CA 58.536 58.536 58.030 0.506 RESID 13 (L): CB 41.364 41.364 41.368 -0.004 RESID 13 (L): H 8.596 8.596 8.750 -0.154 RESID 14 (Y): HA 4.116 4.116 4.027 0.089 RESID 14 (Y): CA 60.260 60.260 61.255 -0.995 RESID 14 (Y): CB 37.840 37.840 38.098 -0.258 RESID 14 (Y): H 7.477 7.477 8.480 -1.003 RESID 15 (Q): HA 3.937 3.937 3.695 0.242 RESID 15 (Q): CA 58.261 58.261 58.508 -0.246 RESID 15 (Q): CB 29.119 29.119 28.672 0.447 RESID 15 (Q): H 7.521 7.521 7.477 0.044 RESID 16 (L): HA 4.102 4.102 3.541 0.561 RESID 16 (L): CA 58.194 58.194 57.908 0.286 RESID 16 (L): CB 42.033 42.033 41.678 0.355 RESID 16 (L): H 7.979 7.979 8.306 -0.327 RESID 17 (E): HA 4.069 4.069 3.907 0.162 RESID 17 (E): CA 57.854 57.854 59.394 -1.540 RESID 17 (E): CB 27.674 27.674 29.439 -1.765 RESID 17 (E): H 8.067 8.067 8.180 -0.113 RESID 18 (N): HA 4.390 4.390 4.337 0.053 RESID 18 (N): CA 54.955 54.955 56.255 -1.300 RESID 18 (N): CB 38.497 38.497 38.329 0.168 RESID 18 (N): H 7.474 7.474 7.539 -0.065 RESID 19 (Y): HA 4.379 4.379 4.376 0.003 RESID 19 (Y): CA 59.467 59.467 59.938 -0.471 RESID 19 (Y): CB 38.086 38.086 37.372 0.714 RESID 19 (Y): H 7.853 7.853 8.118 -0.265 RESID 20 (C): HA 4.562 4.562 4.357 0.205 RESID 20 (C): CA 54.523 54.523 60.117 -5.594 RESID 20 (C): CB 36.967 36.967 27.483 9.483 RESID 20 (C): H 7.535 7.535 8.009 -0.474 RESID 21 (N): HA 4.713 4.713 4.701 0.012 RESID 21 (N): CA 53.087 53.087 53.725 -0.638 RESID 21 (N): CB 38.930 38.930 38.972 -0.042 RESID 21 (N): H 7.968 7.968 8.368 -0.400 N HA C CA CB H RESID 3 (V): ----- -0.044 ----- ----- 0.983 -0.137 RESID 4 (E): ----- 0.109 ----- ----- -0.210 -0.582 RESID 5 (Q): ----- -0.205 ----- 0.400 0.843 -0.499 RESID 6 (C): ----- 0.184 ----- -4.695 ----- 0.524 RESID 7 (C): ----- 0.093 ----- -3.411 ----- -0.344 RESID 8 (T): ----- -0.418 ----- 1.660 -1.270 0.067 RESID 9 (S): ----- 0.068 ----- -2.672 -0.355 -0.422 RESID 10 (I): ----- 0.226 ----- -1.218 1.148 -0.246 RESID 11 (C): ----- 0.204 ----- -5.450 ----- 0.821 RESID 12 (S): ----- -0.203 ----- -0.387 0.167 0.398 RESID 13 (L): ----- -0.082 ----- 0.506 -0.004 -0.154 RESID 14 (Y): ----- 0.089 ----- -0.995 -0.258 -1.003 RESID 15 (Q): ----- 0.242 ----- -0.246 0.447 0.044 RESID 16 (L): ----- 0.561 ----- 0.286 0.355 -0.327 RESID 17 (E): ----- 0.162 ----- -1.540 -1.765 -0.113 RESID 18 (N): ----- 0.053 ----- -1.300 0.168 -0.065 RESID 19 (Y): ----- 0.003 ----- -0.471 0.714 -0.265 RESID 20 (C): ----- 0.205 ----- -5.594 9.483 -0.474 RESID 21 (N): ----- 0.012 ----- -0.638 -0.042 -0.400 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 20 Average Difference: -0.066 +/- 0.204 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: 2.527 ppm Count: 18 Average Difference: 1.344 +/- 2.201 ppm DATA CS_STAT_INFO CB RMS: 2.485 ppm Count: 16 Average Difference: -0.650 +/- 2.477 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 20 Average Difference: 0.155 +/- 0.411 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.923 3.923 4.138 -0.215 RESID 2 (I): CA 62.665 62.665 61.166 1.500 RESID 2 (I): H 8.376 8.376 8.068 0.308 RESID 3 (V): HA 3.649 3.649 3.769 -0.120 RESID 3 (V): CB 31.695 31.695 31.316 0.379 RESID 3 (V): H 7.917 7.917 7.879 0.038 RESID 4 (E): HA 4.194 4.194 4.052 0.142 RESID 4 (E): CB 27.922 27.922 28.304 -0.382 RESID 4 (E): H 7.994 7.994 8.570 -0.576 RESID 5 (Q): HA 4.002 4.002 4.183 -0.181 RESID 5 (Q): CA 58.634 58.634 58.414 0.220 RESID 5 (Q): CB 29.215 29.215 28.248 0.967 RESID 5 (Q): H 8.210 8.210 8.720 -0.510 RESID 6 (C): HA 4.811 4.811 4.727 0.084 RESID 6 (C): CA 54.548 54.548 59.762 -5.214 RESID 6 (C): H 8.138 8.138 7.754 0.384 RESID 7 (C): HA 4.762 4.762 4.530 0.232 RESID 7 (C): CA 57.111 57.111 60.922 -3.811 RESID 7 (C): H 8.228 8.228 8.724 -0.496 RESID 8 (T): HA 4.038 4.038 4.364 -0.326 RESID 8 (T): CA 64.343 64.343 62.533 1.810 RESID 8 (T): CB 68.548 68.548 69.706 -1.158 RESID 8 (T): H 8.010 8.010 7.973 0.037 RESID 9 (S): HA 4.668 4.668 4.616 0.052 RESID 9 (S): CA 56.043 56.043 58.072 -2.030 RESID 9 (S): CB 63.877 63.877 64.667 -0.790 RESID 9 (S): H 7.417 7.417 7.934 -0.517 RESID 10 (I): HA 4.377 4.377 4.378 -0.001 RESID 10 (I): CA 59.861 59.861 59.984 -0.123 RESID 10 (I): CB 39.419 39.419 39.910 -0.491 RESID 10 (I): H 7.756 7.756 8.127 -0.371 RESID 11 (C): HA 4.985 4.985 4.825 0.160 RESID 11 (C): CA 52.917 52.917 58.896 -5.979 RESID 11 (C): H 9.351 9.351 8.481 0.870 RESID 12 (S): HA 4.553 4.553 4.896 -0.343 RESID 12 (S): CA 56.396 56.396 56.004 0.392 RESID 12 (S): CB 65.643 65.643 64.157 1.486 RESID 12 (S): H 8.551 8.551 8.347 0.204 RESID 13 (L): HA 3.938 3.938 4.054 -0.116 RESID 13 (L): CA 58.536 58.536 57.427 1.109 RESID 13 (L): CB 41.364 41.364 41.606 -0.242 RESID 13 (L): H 8.596 8.596 8.829 -0.233 RESID 14 (Y): HA 4.116 4.116 4.076 0.040 RESID 14 (Y): CA 60.260 60.260 60.965 -0.705 RESID 14 (Y): CB 37.840 37.840 38.249 -0.409 RESID 14 (Y): H 7.477 7.477 8.074 -0.597 RESID 15 (Q): HA 3.937 3.937 3.701 0.236 RESID 15 (Q): CA 58.261 58.261 57.398 0.863 RESID 15 (Q): CB 29.119 29.119 28.928 0.191 RESID 15 (Q): H 7.521 7.521 7.610 -0.089 RESID 16 (L): HA 4.102 4.102 4.104 -0.002 RESID 16 (L): CA 58.194 58.194 57.573 0.621 RESID 16 (L): CB 42.033 42.033 41.800 0.233 RESID 16 (L): H 7.979 7.979 7.746 0.233 RESID 17 (E): HA 4.069 4.069 4.282 -0.213 RESID 17 (E): CA 57.854 57.854 56.498 1.356 RESID 17 (E): CB 27.674 27.674 30.085 -2.411 RESID 17 (E): H 8.067 8.067 7.724 0.343 RESID 18 (N): HA 4.390 4.390 4.487 -0.097 RESID 18 (N): CA 54.955 54.955 54.657 0.298 RESID 18 (N): CB 38.497 38.497 38.691 -0.194 RESID 18 (N): H 7.474 7.474 7.530 -0.056 RESID 19 (Y): HA 4.379 4.379 4.315 0.064 RESID 19 (Y): CA 59.467 59.467 60.212 -0.745 RESID 19 (Y): CB 38.086 38.086 37.372 0.714 RESID 19 (Y): H 7.853 7.853 7.527 0.326 RESID 20 (C): HA 4.562 4.562 4.470 0.092 RESID 20 (C): CA 54.523 54.523 58.951 -4.428 RESID 20 (C): CB 36.967 36.967 27.247 9.720 RESID 20 (C): H 7.535 7.535 8.337 -0.802 RESID 21 (N): HA 4.713 4.713 4.785 -0.072 RESID 21 (N): CA 53.087 53.087 53.251 -0.164 RESID 21 (N): CB 38.930 38.930 39.403 -0.473 RESID 21 (N): H 7.968 7.968 7.872 0.096 N HA C CA CB H RESID 3 (V): ----- -0.120 ----- ----- 0.379 0.038 RESID 4 (E): ----- 0.142 ----- ----- -0.382 -0.576 RESID 5 (Q): ----- -0.181 ----- 0.220 0.967 -0.510 RESID 6 (C): ----- 0.084 ----- -5.214 ----- 0.384 RESID 7 (C): ----- 0.232 ----- -3.811 ----- -0.496 RESID 8 (T): ----- -0.326 ----- 1.810 -1.158 0.037 RESID 9 (S): ----- 0.052 ----- -2.030 -0.790 -0.517 RESID 10 (I): ----- -0.001 ----- -0.123 -0.491 -0.371 RESID 11 (C): ----- 0.160 ----- -5.979 ----- 0.870 RESID 12 (S): ----- -0.343 ----- 0.392 1.486 0.204 RESID 13 (L): ----- -0.116 ----- 1.109 -0.242 -0.233 RESID 14 (Y): ----- 0.040 ----- -0.705 -0.409 -0.597 RESID 15 (Q): ----- 0.236 ----- 0.863 0.191 -0.089 RESID 16 (L): ----- -0.002 ----- 0.621 0.233 0.233 RESID 17 (E): ----- -0.213 ----- 1.356 -2.411 0.343 RESID 18 (N): ----- -0.097 ----- 0.298 -0.194 -0.056 RESID 19 (Y): ----- 0.064 ----- -0.745 0.714 0.326 RESID 20 (C): ----- 0.092 ----- -4.428 9.720 -0.802 RESID 21 (N): ----- -0.072 ----- -0.164 -0.473 0.096 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 20 Average Difference: 0.029 +/- 0.171 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: 2.498 ppm Count: 18 Average Difference: 0.835 +/- 2.422 ppm DATA CS_STAT_INFO CB RMS: 2.586 ppm Count: 16 Average Difference: -0.446 +/- 2.631 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 20 Average Difference: 0.070 +/- 0.432 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.923 3.923 3.226 0.697 RESID 2 (I): CA 62.665 62.665 62.969 -0.304 RESID 2 (I): H 8.376 8.376 8.541 -0.165 RESID 3 (V): HA 3.649 3.649 3.637 0.012 RESID 3 (V): CB 31.695 31.695 31.331 0.364 RESID 3 (V): H 7.917 7.917 7.927 -0.010 RESID 4 (E): HA 4.194 4.194 3.903 0.291 RESID 4 (E): CB 27.922 27.922 28.482 -0.560 RESID 4 (E): H 7.994 7.994 8.776 -0.782 RESID 5 (Q): HA 4.002 4.002 4.176 -0.174 RESID 5 (Q): CA 58.634 58.634 57.927 0.707 RESID 5 (Q): CB 29.215 29.215 28.584 0.631 RESID 5 (Q): H 8.210 8.210 7.808 0.402 RESID 6 (C): HA 4.811 4.811 4.863 -0.052 RESID 6 (C): CA 54.548 54.548 58.579 -4.031 RESID 6 (C): H 8.138 8.138 7.716 0.422 RESID 7 (C): HA 4.762 4.762 4.610 0.152 RESID 7 (C): CA 57.111 57.111 61.119 -4.008 RESID 7 (C): H 8.228 8.228 8.606 -0.378 RESID 8 (T): HA 4.038 4.038 4.396 -0.358 RESID 8 (T): CA 64.343 64.343 62.679 1.664 RESID 8 (T): CB 68.548 68.548 69.840 -1.292 RESID 8 (T): H 8.010 8.010 7.746 0.264 RESID 9 (S): HA 4.668 4.668 4.740 -0.072 RESID 9 (S): CA 56.043 56.043 57.275 -1.232 RESID 9 (S): CB 63.877 63.877 64.153 -0.276 RESID 9 (S): H 7.417 7.417 8.003 -0.586 RESID 10 (I): HA 4.377 4.377 4.537 -0.160 RESID 10 (I): CA 59.861 59.861 59.408 0.453 RESID 10 (I): CB 39.419 39.419 40.554 -1.135 RESID 10 (I): H 7.756 7.756 8.202 -0.446 RESID 11 (C): HA 4.985 4.985 4.931 0.054 RESID 11 (C): CA 52.917 52.917 56.937 -4.020 RESID 11 (C): H 9.351 9.351 8.267 1.084 RESID 12 (S): HA 4.553 4.553 4.707 -0.154 RESID 12 (S): CA 56.396 56.396 56.347 0.049 RESID 12 (S): CB 65.643 65.643 64.648 0.995 RESID 12 (S): H 8.551 8.551 8.583 -0.032 RESID 13 (L): HA 3.938 3.938 3.918 0.020 RESID 13 (L): CA 58.536 58.536 57.583 0.953 RESID 13 (L): CB 41.364 41.364 41.340 0.024 RESID 13 (L): H 8.596 8.596 8.681 -0.085 RESID 14 (Y): HA 4.116 4.116 4.276 -0.160 RESID 14 (Y): CA 60.260 60.260 60.183 0.077 RESID 14 (Y): CB 37.840 37.840 37.645 0.195 RESID 14 (Y): H 7.477 7.477 7.886 -0.409 RESID 15 (Q): HA 3.937 3.937 4.192 -0.255 RESID 15 (Q): CA 58.261 58.261 56.767 1.494 RESID 15 (Q): CB 29.119 29.119 29.321 -0.202 RESID 15 (Q): H 7.521 7.521 7.842 -0.321 RESID 16 (L): HA 4.102 4.102 3.947 0.155 RESID 16 (L): CA 58.194 58.194 58.102 0.092 RESID 16 (L): CB 42.033 42.033 41.763 0.270 RESID 16 (L): H 7.979 7.979 8.324 -0.345 RESID 17 (E): HA 4.069 4.069 4.002 0.067 RESID 17 (E): CA 57.854 57.854 58.744 -0.890 RESID 17 (E): CB 27.674 27.674 29.782 -2.108 RESID 17 (E): H 8.067 8.067 7.801 0.266 RESID 18 (N): HA 4.390 4.390 4.546 -0.156 RESID 18 (N): CA 54.955 54.955 54.200 0.755 RESID 18 (N): CB 38.497 38.497 38.339 0.159 RESID 18 (N): H 7.474 7.474 7.534 -0.060 RESID 19 (Y): HA 4.379 4.379 4.458 -0.079 RESID 19 (Y): CA 59.467 59.467 57.948 1.519 RESID 19 (Y): CB 38.086 38.086 37.569 0.517 RESID 19 (Y): H 7.853 7.853 7.285 0.568 RESID 20 (C): HA 4.562 4.562 4.426 0.136 RESID 20 (C): CA 54.523 54.523 58.531 -4.008 RESID 20 (C): CB 36.967 36.967 24.643 12.324 RESID 20 (C): H 7.535 7.535 7.950 -0.415 RESID 21 (N): HA 4.713 4.713 4.685 0.028 RESID 21 (N): CA 53.087 53.087 53.854 -0.767 RESID 21 (N): CB 38.930 38.930 39.220 -0.290 RESID 21 (N): H 7.968 7.968 7.900 0.068 N HA C CA CB H RESID 3 (V): ----- 0.012 ----- ----- 0.364 -0.010 RESID 4 (E): ----- 0.291 ----- ----- -0.560 -0.782 RESID 5 (Q): ----- -0.174 ----- 0.707 0.631 0.402 RESID 6 (C): ----- -0.052 ----- -4.031 ----- 0.422 RESID 7 (C): ----- 0.152 ----- -4.008 ----- -0.378 RESID 8 (T): ----- -0.358 ----- 1.664 -1.292 0.264 RESID 9 (S): ----- -0.072 ----- -1.232 -0.276 -0.586 RESID 10 (I): ----- -0.160 ----- 0.453 -1.135 -0.446 RESID 11 (C): ----- 0.054 ----- -4.020 ----- 1.084 RESID 12 (S): ----- -0.154 ----- 0.049 0.995 -0.032 RESID 13 (L): ----- 0.020 ----- 0.953 0.024 -0.085 RESID 14 (Y): ----- -0.160 ----- 0.077 0.195 -0.409 RESID 15 (Q): ----- -0.255 ----- 1.494 -0.202 -0.321 RESID 16 (L): ----- 0.155 ----- 0.092 0.270 -0.345 RESID 17 (E): ----- 0.067 ----- -0.890 -2.108 0.266 RESID 18 (N): ----- -0.156 ----- 0.755 0.159 -0.060 RESID 19 (Y): ----- -0.079 ----- 1.519 0.517 0.568 RESID 20 (C): ----- 0.136 ----- -4.008 12.324 -0.415 RESID 21 (N): ----- 0.028 ----- -0.767 -0.290 0.068 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 20 Average Difference: 0.000 +/- 0.227 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: 2.069 ppm Count: 18 Average Difference: 0.639 +/- 2.025 ppm DATA CS_STAT_INFO CB RMS: 3.179 ppm Count: 16 Average Difference: -0.601 +/- 3.224 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 20 Average Difference: 0.048 +/- 0.449 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.923 3.923 3.317 0.606 RESID 2 (I): CA 62.665 62.665 63.122 -0.457 RESID 2 (I): H 8.376 8.376 8.573 -0.197 RESID 3 (V): HA 3.649 3.649 3.554 0.095 RESID 3 (V): CB 31.695 31.695 31.421 0.274 RESID 3 (V): H 7.917 7.917 8.037 -0.120 RESID 4 (E): HA 4.194 4.194 4.140 0.054 RESID 4 (E): CB 27.922 27.922 28.147 -0.225 RESID 4 (E): H 7.994 7.994 8.726 -0.732 RESID 5 (Q): HA 4.002 4.002 4.341 -0.339 RESID 5 (Q): CA 58.634 58.634 56.974 1.660 RESID 5 (Q): CB 29.215 29.215 29.526 -0.311 RESID 5 (Q): H 8.210 8.210 8.044 0.166 RESID 6 (C): HA 4.811 4.811 5.010 -0.199 RESID 6 (C): CA 54.548 54.548 59.829 -5.281 RESID 6 (C): H 8.138 8.138 7.741 0.397 RESID 7 (C): HA 4.762 4.762 4.443 0.319 RESID 7 (C): CA 57.111 57.111 61.834 -4.723 RESID 7 (C): H 8.228 8.228 8.840 -0.612 RESID 8 (T): HA 4.038 4.038 4.220 -0.182 RESID 8 (T): CA 64.343 64.343 63.965 0.378 RESID 8 (T): CB 68.548 68.548 69.304 -0.756 RESID 8 (T): H 8.010 8.010 8.443 -0.433 RESID 9 (S): HA 4.668 4.668 4.785 -0.117 RESID 9 (S): CA 56.043 56.043 57.085 -1.042 RESID 9 (S): CB 63.877 63.877 65.880 -2.003 RESID 9 (S): H 7.417 7.417 7.714 -0.297 RESID 10 (I): HA 4.377 4.377 4.081 0.296 RESID 10 (I): CA 59.861 59.861 61.839 -1.978 RESID 10 (I): CB 39.419 39.419 37.926 1.493 RESID 10 (I): H 7.756 7.756 8.260 -0.504 RESID 11 (C): HA 4.985 4.985 4.858 0.127 RESID 11 (C): CA 52.917 52.917 57.063 -4.146 RESID 11 (C): H 9.351 9.351 8.171 1.180 RESID 12 (S): HA 4.553 4.553 4.861 -0.308 RESID 12 (S): CA 56.396 56.396 56.839 -0.443 RESID 12 (S): CB 65.643 65.643 65.993 -0.350 RESID 12 (S): H 8.551 8.551 8.344 0.207 RESID 13 (L): HA 3.938 3.938 4.067 -0.129 RESID 13 (L): CA 58.536 58.536 57.982 0.554 RESID 13 (L): CB 41.364 41.364 41.834 -0.470 RESID 13 (L): H 8.596 8.596 8.913 -0.317 RESID 14 (Y): HA 4.116 4.116 4.093 0.023 RESID 14 (Y): CA 60.260 60.260 60.915 -0.655 RESID 14 (Y): CB 37.840 37.840 38.050 -0.210 RESID 14 (Y): H 7.477 7.477 8.376 -0.899 RESID 15 (Q): HA 3.937 3.937 4.155 -0.218 RESID 15 (Q): CA 58.261 58.261 57.343 0.918 RESID 15 (Q): CB 29.119 29.119 29.209 -0.090 RESID 15 (Q): H 7.521 7.521 7.794 -0.273 RESID 16 (L): HA 4.102 4.102 4.288 -0.186 RESID 16 (L): CA 58.194 58.194 57.902 0.292 RESID 16 (L): CB 42.033 42.033 41.789 0.244 RESID 16 (L): H 7.979 7.979 8.334 -0.355 RESID 17 (E): HA 4.069 4.069 3.948 0.121 RESID 17 (E): CA 57.854 57.854 58.840 -0.987 RESID 17 (E): CB 27.674 27.674 29.210 -1.536 RESID 17 (E): H 8.067 8.067 8.344 -0.277 RESID 18 (N): HA 4.390 4.390 4.332 0.058 RESID 18 (N): CA 54.955 54.955 55.044 -0.089 RESID 18 (N): CB 38.497 38.497 38.248 0.249 RESID 18 (N): H 7.474 7.474 7.507 -0.033 RESID 19 (Y): HA 4.379 4.379 4.669 -0.290 RESID 19 (Y): CA 59.467 59.467 57.507 1.960 RESID 19 (Y): CB 38.086 38.086 38.025 0.061 RESID 19 (Y): H 7.853 7.853 7.631 0.222 RESID 20 (C): HA 4.562 4.562 4.886 -0.324 RESID 20 (C): CA 54.523 54.523 56.570 -2.047 RESID 20 (C): CB 36.967 36.967 30.260 6.707 RESID 20 (C): H 7.535 7.535 7.712 -0.177 RESID 21 (N): HA 4.713 4.713 4.747 -0.034 RESID 21 (N): CA 53.087 53.087 52.563 0.524 RESID 21 (N): CB 38.930 38.930 37.209 1.721 RESID 21 (N): H 7.968 7.968 8.749 -0.781 N HA C CA CB H RESID 3 (V): ----- 0.095 ----- ----- 0.274 -0.120 RESID 4 (E): ----- 0.054 ----- ----- -0.225 -0.732 RESID 5 (Q): ----- -0.339 ----- 1.660 -0.311 0.166 RESID 6 (C): ----- -0.199 ----- -5.281 ----- 0.397 RESID 7 (C): ----- 0.319 ----- -4.723 ----- -0.612 RESID 8 (T): ----- -0.182 ----- 0.378 -0.756 -0.433 RESID 9 (S): ----- -0.117 ----- -1.042 -2.003 -0.297 RESID 10 (I): ----- 0.296 ----- -1.978 1.493 -0.504 RESID 11 (C): ----- 0.127 ----- -4.146 ----- 1.180 RESID 12 (S): ----- -0.308 ----- -0.443 -0.350 0.207 RESID 13 (L): ----- -0.129 ----- 0.554 -0.470 -0.317 RESID 14 (Y): ----- 0.023 ----- -0.655 -0.210 -0.899 RESID 15 (Q): ----- -0.218 ----- 0.918 -0.090 -0.273 RESID 16 (L): ----- -0.186 ----- 0.292 0.244 -0.355 RESID 17 (E): ----- 0.121 ----- -0.987 -1.536 -0.277 RESID 18 (N): ----- 0.058 ----- -0.089 0.249 -0.033 RESID 19 (Y): ----- -0.290 ----- 1.960 0.061 0.222 RESID 20 (C): ----- -0.324 ----- -2.047 6.707 -0.177 RESID 21 (N): ----- -0.034 ----- 0.524 1.721 -0.781 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 20 Average Difference: 0.031 +/- 0.248 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: 2.194 ppm Count: 18 Average Difference: 0.864 +/- 2.075 ppm DATA CS_STAT_INFO CB RMS: 1.902 ppm Count: 16 Average Difference: -0.300 +/- 1.939 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 20 Average Difference: 0.192 +/- 0.473 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.923 3.923 3.671 0.252 RESID 2 (I): CA 62.665 62.665 63.029 -0.364 RESID 2 (I): H 8.376 8.376 8.532 -0.156 RESID 3 (V): HA 3.649 3.649 3.545 0.104 RESID 3 (V): CB 31.695 31.695 31.317 0.378 RESID 3 (V): H 7.917 7.917 7.698 0.219 RESID 4 (E): HA 4.194 4.194 3.905 0.289 RESID 4 (E): CB 27.922 27.922 29.272 -1.350 RESID 4 (E): H 7.994 7.994 8.328 -0.334 RESID 5 (Q): HA 4.002 4.002 4.157 -0.155 RESID 5 (Q): CA 58.634 58.634 58.175 0.459 RESID 5 (Q): CB 29.215 29.215 28.519 0.696 RESID 5 (Q): H 8.210 8.210 7.963 0.247 RESID 6 (C): HA 4.811 4.811 4.840 -0.029 RESID 6 (C): CA 54.548 54.548 58.667 -4.119 RESID 6 (C): H 8.138 8.138 7.499 0.639 RESID 7 (C): HA 4.762 4.762 4.425 0.337 RESID 7 (C): CA 57.111 57.111 60.569 -3.458 RESID 7 (C): H 8.228 8.228 8.305 -0.077 RESID 8 (T): HA 4.038 4.038 4.267 -0.229 RESID 8 (T): CA 64.343 64.343 63.103 1.240 RESID 8 (T): CB 68.548 68.548 69.457 -0.909 RESID 8 (T): H 8.010 8.010 8.272 -0.262 RESID 9 (S): HA 4.668 4.668 4.758 -0.090 RESID 9 (S): CA 56.043 56.043 56.980 -0.938 RESID 9 (S): CB 63.877 63.877 64.555 -0.678 RESID 9 (S): H 7.417 7.417 7.779 -0.362 RESID 10 (I): HA 4.377 4.377 4.209 0.168 RESID 10 (I): CA 59.861 59.861 60.795 -0.935 RESID 10 (I): CB 39.419 39.419 37.756 1.663 RESID 10 (I): H 7.756 7.756 8.174 -0.418 RESID 11 (C): HA 4.985 4.985 4.920 0.065 RESID 11 (C): CA 52.917 52.917 56.791 -3.874 RESID 11 (C): H 9.351 9.351 8.827 0.524 RESID 12 (S): HA 4.553 4.553 4.756 -0.203 RESID 12 (S): CA 56.396 56.396 56.531 -0.135 RESID 12 (S): CB 65.643 65.643 65.646 -0.003 RESID 12 (S): H 8.551 8.551 8.326 0.225 RESID 13 (L): HA 3.938 3.938 3.881 0.057 RESID 13 (L): CA 58.536 58.536 57.980 0.556 RESID 13 (L): CB 41.364 41.364 40.962 0.402 RESID 13 (L): H 8.596 8.596 8.614 -0.018 RESID 14 (Y): HA 4.116 4.116 4.284 -0.168 RESID 14 (Y): CA 60.260 60.260 59.817 0.443 RESID 14 (Y): CB 37.840 37.840 37.292 0.548 RESID 14 (Y): H 7.477 7.477 8.086 -0.609 RESID 15 (Q): HA 3.937 3.937 3.934 0.003 RESID 15 (Q): CA 58.261 58.261 57.975 0.286 RESID 15 (Q): CB 29.119 29.119 29.240 -0.121 RESID 15 (Q): H 7.521 7.521 7.543 -0.022 RESID 16 (L): HA 4.102 4.102 3.816 0.286 RESID 16 (L): CA 58.194 58.194 58.007 0.187 RESID 16 (L): CB 42.033 42.033 41.760 0.273 RESID 16 (L): H 7.979 7.979 7.987 -0.008 RESID 17 (E): HA 4.069 4.069 4.101 -0.032 RESID 17 (E): CA 57.854 57.854 58.132 -0.278 RESID 17 (E): CB 27.674 27.674 29.364 -1.690 RESID 17 (E): H 8.067 8.067 8.014 0.053 RESID 18 (N): HA 4.390 4.390 4.778 -0.388 RESID 18 (N): CA 54.955 54.955 53.919 1.036 RESID 18 (N): CB 38.497 38.497 40.327 -1.829 RESID 18 (N): H 7.474 7.474 7.710 -0.236 RESID 19 (Y): HA 4.379 4.379 4.421 -0.042 RESID 19 (Y): CA 59.467 59.467 58.349 1.118 RESID 19 (Y): CB 38.086 38.086 37.992 0.094 RESID 19 (Y): H 7.853 7.853 7.587 0.266 RESID 20 (C): HA 4.562 4.562 4.537 0.025 RESID 20 (C): CA 54.523 54.523 57.050 -2.527 RESID 20 (C): CB 36.967 36.967 28.125 8.841 RESID 20 (C): H 7.535 7.535 7.805 -0.270 RESID 21 (N): HA 4.713 4.713 4.574 0.139 RESID 21 (N): CA 53.087 53.087 53.777 -0.690 RESID 21 (N): CB 38.930 38.930 37.429 1.501 RESID 21 (N): H 7.968 7.968 8.645 -0.677 N HA C CA CB H RESID 3 (V): ----- 0.104 ----- ----- 0.378 0.219 RESID 4 (E): ----- 0.289 ----- ----- -1.350 -0.334 RESID 5 (Q): ----- -0.155 ----- 0.459 0.696 0.247 RESID 6 (C): ----- -0.029 ----- -4.119 ----- 0.639 RESID 7 (C): ----- 0.337 ----- -3.458 ----- -0.077 RESID 8 (T): ----- -0.229 ----- 1.240 -0.909 -0.262 RESID 9 (S): ----- -0.090 ----- -0.938 -0.678 -0.362 RESID 10 (I): ----- 0.168 ----- -0.935 1.663 -0.418 RESID 11 (C): ----- 0.065 ----- -3.874 ----- 0.524 RESID 12 (S): ----- -0.203 ----- -0.135 -0.003 0.225 RESID 13 (L): ----- 0.057 ----- 0.556 0.402 -0.018 RESID 14 (Y): ----- -0.168 ----- 0.443 0.548 -0.609 RESID 15 (Q): ----- 0.003 ----- 0.286 -0.121 -0.022 RESID 16 (L): ----- 0.286 ----- 0.187 0.273 -0.008 RESID 17 (E): ----- -0.032 ----- -0.278 -1.690 0.053 RESID 18 (N): ----- -0.388 ----- 1.036 -1.829 -0.236 RESID 19 (Y): ----- -0.042 ----- 1.118 0.094 0.266 RESID 20 (C): ----- 0.025 ----- -2.527 8.841 -0.270 RESID 21 (N): ----- 0.139 ----- -0.690 1.501 -0.677 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 20 Average Difference: -0.020 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.787 ppm Count: 18 Average Difference: 0.666 +/- 1.706 ppm DATA CS_STAT_INFO CB RMS: 2.420 ppm Count: 16 Average Difference: -0.488 +/- 2.448 ppm DATA CS_STAT_INFO HN RMS: 0.346 ppm Count: 20 Average Difference: 0.064 +/- 0.349 ppm