For BMRB entry 25613: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.979 0.087 RESID 2 (I): CA 57.493 57.493 61.846 -4.354 RESID 2 (I): CB 31.268 31.268 38.567 -7.299 RESID 2 (I): H 8.541 8.541 8.419 0.122 RESID 3 (V): HA 3.731 3.731 3.537 0.194 RESID 3 (V): CA 64.772 64.772 66.630 -1.858 RESID 3 (V): CB 31.596 31.596 31.324 0.272 RESID 3 (V): H 8.164 8.164 8.085 0.079 RESID 4 (E): HA 4.291 4.291 3.982 0.309 RESID 4 (E): CA 57.076 57.076 60.120 -3.044 RESID 4 (E): CB 27.783 27.783 28.978 -1.195 RESID 4 (E): H 8.161 8.161 8.702 -0.541 RESID 5 (Q): HA 4.125 4.125 4.051 0.074 RESID 5 (Q): CA 58.583 58.583 58.729 -0.146 RESID 5 (Q): CB 29.018 29.018 28.725 0.293 RESID 5 (Q): H 8.290 8.290 7.866 0.424 RESID 6 (C): HA 4.959 4.959 4.384 0.575 RESID 6 (C): H 8.369 8.369 8.111 0.258 RESID 7 (C): HA 4.873 4.873 4.406 0.467 RESID 7 (C): CB 38.817 38.817 27.020 11.797 RESID 7 (C): H 8.308 8.308 8.142 0.166 RESID 8 (T): HA 4.110 4.110 4.350 -0.240 RESID 8 (T): CA 64.398 64.398 63.894 0.504 RESID 8 (T): CB 68.493 68.493 69.221 -0.728 RESID 8 (T): H 8.233 8.233 8.272 -0.039 RESID 9 (S): HA 4.816 4.816 4.708 0.108 RESID 9 (S): CA 55.989 55.989 56.533 -0.544 RESID 9 (S): CB 64.007 64.007 64.986 -0.979 RESID 9 (S): H 7.533 7.533 7.541 -0.008 RESID 10 (I): HA 4.378 4.378 4.132 0.246 RESID 10 (I): CA 59.891 59.891 61.198 -1.307 RESID 10 (I): CB 38.925 38.925 38.076 0.849 RESID 10 (I): H 7.876 7.876 8.352 -0.476 RESID 11 (C): HA 4.966 4.966 4.615 0.351 RESID 11 (C): H 9.710 9.710 8.805 0.905 RESID 12 (S): HA 4.635 4.635 4.659 -0.024 RESID 12 (S): CA 56.435 56.435 57.447 -1.012 RESID 12 (S): CB 65.596 65.596 65.247 0.349 RESID 12 (S): H 8.799 8.799 8.142 0.657 RESID 13 (L): HA 3.888 3.888 3.788 0.100 RESID 13 (L): CA 58.229 58.229 58.198 0.031 RESID 13 (L): CB 41.147 41.147 40.976 0.171 RESID 13 (L): H 8.652 8.652 8.385 0.267 RESID 14 (Y): HA 4.193 4.193 4.116 0.077 RESID 14 (Y): CA 59.980 59.980 60.634 -0.654 RESID 14 (Y): CB 37.621 37.621 36.748 0.873 RESID 14 (Y): H 7.517 7.517 7.170 0.347 RESID 15 (Q): HA 4.015 4.015 3.932 0.083 RESID 15 (Q): CA 58.462 58.462 58.598 -0.136 RESID 15 (Q): CB 28.947 28.947 28.246 0.701 RESID 15 (Q): H 7.581 7.581 7.590 -0.009 RESID 16 (L): HA 4.205 4.205 3.312 0.893 RESID 16 (L): CA 58.035 58.035 57.193 0.842 RESID 16 (L): CB 41.867 41.867 41.699 0.168 RESID 16 (L): H 8.084 8.084 7.813 0.271 RESID 17 (E): HA 4.227 4.227 4.000 0.227 RESID 17 (E): CA 57.670 57.670 59.212 -1.542 RESID 17 (E): CB 28.976 28.976 29.022 -0.046 RESID 17 (E): H 8.121 8.121 8.184 -0.063 RESID 18 (N): HA 4.520 4.520 4.556 -0.036 RESID 18 (N): CA 54.719 54.719 54.671 0.048 RESID 18 (N): CB 38.379 38.379 38.252 0.127 RESID 18 (N): H 7.469 7.469 7.850 -0.381 RESID 19 (Y): HA 4.528 4.528 4.568 -0.040 RESID 19 (Y): CA 58.920 58.920 56.727 2.193 RESID 19 (Y): CB 38.272 38.272 37.989 0.283 RESID 19 (Y): H 7.928 7.928 7.428 0.500 RESID 20 (C): HA 4.967 4.967 4.822 0.145 RESID 20 (C): CB 35.810 35.810 29.656 6.154 RESID 20 (C): H 7.484 7.484 7.670 -0.186 N HA C CA CB H RESID 3 (V): ----- 0.194 ----- -1.858 0.272 0.079 RESID 4 (E): ----- 0.309 ----- -3.044 -1.195 -0.541 RESID 5 (Q): ----- 0.074 ----- -0.146 0.293 0.424 RESID 6 (C): ----- 0.575 ----- ----- ----- 0.258 RESID 7 (C): ----- 0.467 ----- ----- 11.797 0.166 RESID 8 (T): ----- -0.240 ----- 0.504 -0.728 -0.039 RESID 9 (S): ----- 0.108 ----- -0.544 -0.979 -0.008 RESID 10 (I): ----- 0.246 ----- -1.307 0.849 -0.476 RESID 11 (C): ----- 0.351 ----- ----- ----- 0.905 RESID 12 (S): ----- -0.024 ----- -1.012 0.349 0.657 RESID 13 (L): ----- 0.100 ----- 0.031 0.171 0.267 RESID 14 (Y): ----- 0.077 ----- -0.654 0.873 0.347 RESID 15 (Q): ----- 0.083 ----- -0.136 0.701 -0.009 RESID 16 (L): ----- 0.893 ----- 0.842 0.168 0.271 RESID 17 (E): ----- 0.227 ----- -1.542 -0.046 -0.063 RESID 18 (N): ----- -0.036 ----- 0.048 0.127 -0.381 RESID 19 (Y): ----- -0.040 ----- 2.193 0.283 0.500 RESID 20 (C): ----- 0.145 ----- ----- 6.154 -0.186 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 19 Average Difference: -0.189 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.699 ppm Count: 15 Average Difference: 0.732 +/- 1.588 ppm DATA CS_STAT_INFO CB RMS: 3.723 ppm Count: 17 Average Difference: -0.694 +/- 3.771 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 19 Average Difference: -0.121 +/- 0.372 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.983 0.083 RESID 2 (I): CA 57.493 57.493 62.174 -4.681 RESID 2 (I): CB 31.268 31.268 38.303 -7.035 RESID 2 (I): H 8.541 8.541 8.333 0.208 RESID 3 (V): HA 3.731 3.731 3.571 0.160 RESID 3 (V): CA 64.772 64.772 66.494 -1.722 RESID 3 (V): CB 31.596 31.596 31.152 0.444 RESID 3 (V): H 8.164 8.164 8.124 0.040 RESID 4 (E): HA 4.291 4.291 3.988 0.303 RESID 4 (E): CA 57.076 57.076 59.074 -1.998 RESID 4 (E): CB 27.783 27.783 28.732 -0.949 RESID 4 (E): H 8.161 8.161 8.081 0.080 RESID 5 (Q): HA 4.125 4.125 4.116 0.009 RESID 5 (Q): CA 58.583 58.583 58.565 0.018 RESID 5 (Q): CB 29.018 29.018 28.419 0.599 RESID 5 (Q): H 8.290 8.290 7.582 0.708 RESID 6 (C): HA 4.959 4.959 4.312 0.647 RESID 6 (C): H 8.369 8.369 8.277 0.092 RESID 7 (C): HA 4.873 4.873 4.320 0.553 RESID 7 (C): CB 38.817 38.817 26.668 12.149 RESID 7 (C): H 8.308 8.308 8.158 0.150 RESID 8 (T): HA 4.110 4.110 4.312 -0.202 RESID 8 (T): CA 64.398 64.398 64.055 0.343 RESID 8 (T): CB 68.493 68.493 69.627 -1.134 RESID 8 (T): H 8.233 8.233 8.207 0.026 RESID 9 (S): HA 4.816 4.816 4.648 0.168 RESID 9 (S): CA 55.989 55.989 57.356 -1.367 RESID 9 (S): CB 64.007 64.007 65.505 -1.498 RESID 9 (S): H 7.533 7.533 8.139 -0.606 RESID 10 (I): HA 4.378 4.378 4.115 0.263 RESID 10 (I): CA 59.891 59.891 60.776 -0.885 RESID 10 (I): CB 38.925 38.925 36.761 2.163 RESID 10 (I): H 7.876 7.876 8.259 -0.383 RESID 11 (C): HA 4.966 4.966 5.086 -0.120 RESID 11 (C): H 9.710 9.710 8.737 0.973 RESID 12 (S): HA 4.635 4.635 4.705 -0.070 RESID 12 (S): CA 56.435 56.435 57.130 -0.695 RESID 12 (S): CB 65.596 65.596 65.129 0.467 RESID 12 (S): H 8.799 8.799 8.689 0.110 RESID 13 (L): HA 3.888 3.888 3.754 0.134 RESID 13 (L): CA 58.229 58.229 58.190 0.039 RESID 13 (L): CB 41.147 41.147 41.119 0.028 RESID 13 (L): H 8.652 8.652 8.342 0.310 RESID 14 (Y): HA 4.193 4.193 4.365 -0.172 RESID 14 (Y): CA 59.980 59.980 60.195 -0.215 RESID 14 (Y): CB 37.621 37.621 36.714 0.907 RESID 14 (Y): H 7.517 7.517 6.923 0.594 RESID 15 (Q): HA 4.015 4.015 3.861 0.154 RESID 15 (Q): CA 58.462 58.462 58.439 0.023 RESID 15 (Q): CB 28.947 28.947 28.207 0.740 RESID 15 (Q): H 7.581 7.581 7.638 -0.057 RESID 16 (L): HA 4.205 4.205 3.490 0.715 RESID 16 (L): CA 58.035 58.035 57.391 0.644 RESID 16 (L): CB 41.867 41.867 41.702 0.166 RESID 16 (L): H 8.084 8.084 7.878 0.206 RESID 17 (E): HA 4.227 4.227 3.992 0.235 RESID 17 (E): CA 57.670 57.670 59.284 -1.614 RESID 17 (E): CB 28.976 28.976 29.363 -0.387 RESID 17 (E): H 8.121 8.121 8.545 -0.424 RESID 18 (N): HA 4.520 4.520 4.559 -0.039 RESID 18 (N): CA 54.719 54.719 54.432 0.287 RESID 18 (N): CB 38.379 38.379 38.207 0.172 RESID 18 (N): H 7.469 7.469 7.926 -0.457 RESID 19 (Y): HA 4.528 4.528 4.582 -0.054 RESID 19 (Y): CA 58.920 58.920 56.440 2.480 RESID 19 (Y): CB 38.272 38.272 37.909 0.363 RESID 19 (Y): H 7.928 7.928 7.462 0.466 RESID 20 (C): HA 4.967 4.967 4.830 0.137 RESID 20 (C): CB 35.810 35.810 29.675 6.135 RESID 20 (C): H 7.484 7.484 7.769 -0.285 N HA C CA CB H RESID 3 (V): ----- 0.160 ----- -1.722 0.444 0.040 RESID 4 (E): ----- 0.303 ----- -1.998 -0.949 0.080 RESID 5 (Q): ----- 0.009 ----- 0.018 0.599 0.708 RESID 6 (C): ----- 0.647 ----- ----- ----- 0.092 RESID 7 (C): ----- 0.553 ----- ----- 12.149 0.150 RESID 8 (T): ----- -0.202 ----- 0.343 -1.134 0.026 RESID 9 (S): ----- 0.168 ----- -1.367 -1.498 -0.606 RESID 10 (I): ----- 0.263 ----- -0.885 2.163 -0.383 RESID 11 (C): ----- -0.120 ----- ----- ----- 0.973 RESID 12 (S): ----- -0.070 ----- -0.695 0.467 0.110 RESID 13 (L): ----- 0.134 ----- 0.039 0.028 0.310 RESID 14 (Y): ----- -0.172 ----- -0.215 0.907 0.594 RESID 15 (Q): ----- 0.154 ----- 0.023 0.740 -0.057 RESID 16 (L): ----- 0.715 ----- 0.644 0.166 0.206 RESID 17 (E): ----- 0.235 ----- -1.614 -0.387 -0.424 RESID 18 (N): ----- -0.039 ----- 0.287 0.172 -0.457 RESID 19 (Y): ----- -0.054 ----- 2.480 0.363 0.466 RESID 20 (C): ----- 0.137 ----- ----- 6.135 -0.285 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 19 Average Difference: -0.153 +/- 0.261 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: 1.662 ppm Count: 15 Average Difference: 0.623 +/- 1.595 ppm DATA CS_STAT_INFO CB RMS: 3.807 ppm Count: 17 Average Difference: -0.784 +/- 3.840 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 19 Average Difference: -0.092 +/- 0.414 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 4.204 -0.138 RESID 2 (I): CA 57.493 57.493 62.513 -5.020 RESID 2 (I): CB 31.268 31.268 38.127 -6.859 RESID 2 (I): H 8.541 8.541 8.461 0.080 RESID 3 (V): HA 3.731 3.731 3.509 0.222 RESID 3 (V): CA 64.772 64.772 66.981 -2.209 RESID 3 (V): CB 31.596 31.596 31.404 0.192 RESID 3 (V): H 8.164 8.164 8.030 0.134 RESID 4 (E): HA 4.291 4.291 3.953 0.338 RESID 4 (E): CA 57.076 57.076 59.764 -2.688 RESID 4 (E): CB 27.783 27.783 29.236 -1.453 RESID 4 (E): H 8.161 8.161 7.777 0.384 RESID 5 (Q): HA 4.125 4.125 4.043 0.082 RESID 5 (Q): CA 58.583 58.583 58.954 -0.371 RESID 5 (Q): CB 29.018 29.018 28.735 0.283 RESID 5 (Q): H 8.290 8.290 8.019 0.271 RESID 6 (C): HA 4.959 4.959 4.362 0.597 RESID 6 (C): H 8.369 8.369 8.207 0.162 RESID 7 (C): HA 4.873 4.873 4.344 0.529 RESID 7 (C): CB 38.817 38.817 26.786 12.031 RESID 7 (C): H 8.308 8.308 8.086 0.222 RESID 8 (T): HA 4.110 4.110 4.320 -0.210 RESID 8 (T): CA 64.398 64.398 63.716 0.682 RESID 8 (T): CB 68.493 68.493 69.552 -1.059 RESID 8 (T): H 8.233 8.233 8.227 0.006 RESID 9 (S): HA 4.816 4.816 4.686 0.130 RESID 9 (S): CA 55.989 55.989 56.639 -0.650 RESID 9 (S): CB 64.007 64.007 64.793 -0.786 RESID 9 (S): H 7.533 7.533 7.895 -0.362 RESID 10 (I): HA 4.378 4.378 4.123 0.255 RESID 10 (I): CA 59.891 59.891 60.736 -0.846 RESID 10 (I): CB 38.925 38.925 37.020 1.905 RESID 10 (I): H 7.876 7.876 8.340 -0.464 RESID 11 (C): HA 4.966 4.966 4.657 0.309 RESID 11 (C): H 9.710 9.710 8.677 1.033 RESID 12 (S): HA 4.635 4.635 4.655 -0.020 RESID 12 (S): CA 56.435 56.435 57.313 -0.878 RESID 12 (S): CB 65.596 65.596 64.579 1.017 RESID 12 (S): H 8.799 8.799 9.209 -0.410 RESID 13 (L): HA 3.888 3.888 3.801 0.087 RESID 13 (L): CA 58.229 58.229 58.420 -0.191 RESID 13 (L): CB 41.147 41.147 41.042 0.105 RESID 13 (L): H 8.652 8.652 8.271 0.381 RESID 14 (Y): HA 4.193 4.193 4.080 0.113 RESID 14 (Y): CA 59.980 59.980 60.302 -0.322 RESID 14 (Y): CB 37.621 37.621 36.462 1.159 RESID 14 (Y): H 7.517 7.517 6.941 0.576 RESID 15 (Q): HA 4.015 4.015 3.874 0.141 RESID 15 (Q): CA 58.462 58.462 58.484 -0.022 RESID 15 (Q): CB 28.947 28.947 28.220 0.727 RESID 15 (Q): H 7.581 7.581 7.618 -0.037 RESID 16 (L): HA 4.205 4.205 3.558 0.647 RESID 16 (L): CA 58.035 58.035 57.447 0.588 RESID 16 (L): CB 41.867 41.867 41.683 0.184 RESID 16 (L): H 8.084 8.084 7.973 0.111 RESID 17 (E): HA 4.227 4.227 4.007 0.220 RESID 17 (E): CA 57.670 57.670 59.336 -1.666 RESID 17 (E): CB 28.976 28.976 29.207 -0.231 RESID 17 (E): H 8.121 8.121 8.395 -0.273 RESID 18 (N): HA 4.520 4.520 4.543 -0.023 RESID 18 (N): CA 54.719 54.719 54.449 0.270 RESID 18 (N): CB 38.379 38.379 38.196 0.183 RESID 18 (N): H 7.469 7.469 7.938 -0.469 RESID 19 (Y): HA 4.528 4.528 4.574 -0.046 RESID 19 (Y): CA 58.920 58.920 56.792 2.128 RESID 19 (Y): CB 38.272 38.272 37.648 0.624 RESID 19 (Y): H 7.928 7.928 7.487 0.441 RESID 20 (C): HA 4.967 4.967 4.840 0.127 RESID 20 (C): CB 35.810 35.810 30.586 5.224 RESID 20 (C): H 7.484 7.484 7.706 -0.222 N HA C CA CB H RESID 3 (V): ----- 0.222 ----- -2.209 0.192 0.134 RESID 4 (E): ----- 0.338 ----- -2.688 -1.453 0.384 RESID 5 (Q): ----- 0.082 ----- -0.371 0.283 0.271 RESID 6 (C): ----- 0.597 ----- ----- ----- 0.162 RESID 7 (C): ----- 0.529 ----- ----- 12.031 0.222 RESID 8 (T): ----- -0.210 ----- 0.682 -1.059 0.006 RESID 9 (S): ----- 0.130 ----- -0.650 -0.786 -0.362 RESID 10 (I): ----- 0.255 ----- -0.846 1.905 -0.464 RESID 11 (C): ----- 0.309 ----- ----- ----- 1.033 RESID 12 (S): ----- -0.020 ----- -0.878 1.017 -0.410 RESID 13 (L): ----- 0.087 ----- -0.191 0.105 0.381 RESID 14 (Y): ----- 0.113 ----- -0.322 1.159 0.576 RESID 15 (Q): ----- 0.141 ----- -0.022 0.727 -0.037 RESID 16 (L): ----- 0.647 ----- 0.588 0.184 0.111 RESID 17 (E): ----- 0.220 ----- -1.666 -0.231 -0.273 RESID 18 (N): ----- -0.023 ----- 0.270 0.183 -0.469 RESID 19 (Y): ----- -0.046 ----- 2.128 0.624 0.441 RESID 20 (C): ----- 0.127 ----- ----- 5.224 -0.222 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 19 Average Difference: -0.177 +/- 0.233 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: 1.783 ppm Count: 15 Average Difference: 0.746 +/- 1.676 ppm DATA CS_STAT_INFO CB RMS: 3.679 ppm Count: 17 Average Difference: -0.779 +/- 3.706 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 19 Average Difference: -0.082 +/- 0.395 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.968 0.098 RESID 2 (I): CA 57.493 57.493 60.836 -3.343 RESID 2 (I): CB 31.268 31.268 38.366 -7.098 RESID 2 (I): H 8.541 8.541 8.361 0.180 RESID 3 (V): HA 3.731 3.731 3.330 0.401 RESID 3 (V): CA 64.772 64.772 66.031 -1.259 RESID 3 (V): CB 31.596 31.596 31.481 0.115 RESID 3 (V): H 8.164 8.164 7.971 0.193 RESID 4 (E): HA 4.291 4.291 3.939 0.352 RESID 4 (E): CA 57.076 57.076 60.003 -2.927 RESID 4 (E): CB 27.783 27.783 29.239 -1.456 RESID 4 (E): H 8.161 8.161 7.904 0.257 RESID 5 (Q): HA 4.125 4.125 4.111 0.014 RESID 5 (Q): CA 58.583 58.583 58.741 -0.158 RESID 5 (Q): CB 29.018 29.018 28.532 0.486 RESID 5 (Q): H 8.290 8.290 7.779 0.511 RESID 6 (C): HA 4.959 4.959 4.338 0.621 RESID 6 (C): H 8.369 8.369 8.251 0.118 RESID 7 (C): HA 4.873 4.873 4.394 0.479 RESID 7 (C): CB 38.817 38.817 26.710 12.107 RESID 7 (C): H 8.308 8.308 8.204 0.104 RESID 8 (T): HA 4.110 4.110 4.309 -0.199 RESID 8 (T): CA 64.398 64.398 63.968 0.430 RESID 8 (T): CB 68.493 68.493 69.424 -0.931 RESID 8 (T): H 8.233 8.233 8.219 0.014 RESID 9 (S): HA 4.816 4.816 4.675 0.141 RESID 9 (S): CA 55.989 55.989 56.787 -0.798 RESID 9 (S): CB 64.007 64.007 64.847 -0.841 RESID 9 (S): H 7.533 7.533 7.860 -0.327 RESID 10 (I): HA 4.378 4.378 4.130 0.248 RESID 10 (I): CA 59.891 59.891 60.723 -0.832 RESID 10 (I): CB 38.925 38.925 36.791 2.134 RESID 10 (I): H 7.876 7.876 8.316 -0.440 RESID 11 (C): HA 4.966 4.966 4.774 0.192 RESID 11 (C): H 9.710 9.710 8.763 0.947 RESID 12 (S): HA 4.635 4.635 4.568 0.067 RESID 12 (S): CA 56.435 56.435 57.140 -0.705 RESID 12 (S): CB 65.596 65.596 64.042 1.554 RESID 12 (S): H 8.799 8.799 9.048 -0.249 RESID 13 (L): HA 3.888 3.888 3.914 -0.026 RESID 13 (L): CA 58.229 58.229 57.558 0.671 RESID 13 (L): CB 41.147 41.147 41.128 0.019 RESID 13 (L): H 8.652 8.652 8.031 0.621 RESID 14 (Y): HA 4.193 4.193 4.546 -0.353 RESID 14 (Y): CA 59.980 59.980 60.297 -0.317 RESID 14 (Y): CB 37.621 37.621 36.338 1.283 RESID 14 (Y): H 7.517 7.517 6.922 0.595 RESID 15 (Q): HA 4.015 4.015 3.951 0.064 RESID 15 (Q): CA 58.462 58.462 58.697 -0.235 RESID 15 (Q): CB 28.947 28.947 28.095 0.852 RESID 15 (Q): H 7.581 7.581 8.093 -0.512 RESID 16 (L): HA 4.205 4.205 3.215 0.990 RESID 16 (L): CA 58.035 58.035 57.252 0.783 RESID 16 (L): CB 41.867 41.867 41.652 0.215 RESID 16 (L): H 8.084 8.084 7.866 0.218 RESID 17 (E): HA 4.227 4.227 3.936 0.291 RESID 17 (E): CA 57.670 57.670 59.441 -1.771 RESID 17 (E): CB 28.976 28.976 29.242 -0.266 RESID 17 (E): H 8.121 8.121 8.236 -0.115 RESID 18 (N): HA 4.520 4.520 4.569 -0.049 RESID 18 (N): CA 54.719 54.719 54.614 0.105 RESID 18 (N): CB 38.379 38.379 38.395 -0.016 RESID 18 (N): H 7.469 7.469 7.902 -0.433 RESID 19 (Y): HA 4.528 4.528 4.563 -0.035 RESID 19 (Y): CA 58.920 58.920 56.500 2.420 RESID 19 (Y): CB 38.272 38.272 37.898 0.374 RESID 19 (Y): H 7.928 7.928 7.493 0.435 RESID 20 (C): HA 4.967 4.967 4.827 0.140 RESID 20 (C): CB 35.810 35.810 30.310 5.500 RESID 20 (C): H 7.484 7.484 7.716 -0.232 N HA C CA CB H RESID 3 (V): ----- 0.401 ----- -1.259 0.115 0.193 RESID 4 (E): ----- 0.352 ----- -2.927 -1.456 0.257 RESID 5 (Q): ----- 0.014 ----- -0.158 0.486 0.511 RESID 6 (C): ----- 0.621 ----- ----- ----- 0.118 RESID 7 (C): ----- 0.479 ----- ----- 12.107 0.104 RESID 8 (T): ----- -0.199 ----- 0.430 -0.931 0.014 RESID 9 (S): ----- 0.141 ----- -0.798 -0.841 -0.327 RESID 10 (I): ----- 0.248 ----- -0.832 2.134 -0.440 RESID 11 (C): ----- 0.192 ----- ----- ----- 0.947 RESID 12 (S): ----- 0.067 ----- -0.705 1.554 -0.249 RESID 13 (L): ----- -0.026 ----- 0.671 0.019 0.621 RESID 14 (Y): ----- -0.353 ----- -0.317 1.283 0.595 RESID 15 (Q): ----- 0.064 ----- -0.235 0.852 -0.512 RESID 16 (L): ----- 0.990 ----- 0.783 0.215 0.218 RESID 17 (E): ----- 0.291 ----- -1.771 -0.266 -0.115 RESID 18 (N): ----- -0.049 ----- 0.105 -0.016 -0.433 RESID 19 (Y): ----- -0.035 ----- 2.420 0.374 0.435 RESID 20 (C): ----- 0.140 ----- ----- 5.500 -0.232 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 19 Average Difference: -0.181 +/- 0.304 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: 1.496 ppm Count: 15 Average Difference: 0.529 +/- 1.449 ppm DATA CS_STAT_INFO CB RMS: 3.763 ppm Count: 17 Average Difference: -0.825 +/- 3.784 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 19 Average Difference: -0.099 +/- 0.407 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.775 0.291 RESID 2 (I): CA 57.493 57.493 62.357 -4.864 RESID 2 (I): CB 31.268 31.268 38.193 -6.925 RESID 2 (I): H 8.541 8.541 8.119 0.422 RESID 3 (V): HA 3.731 3.731 3.400 0.331 RESID 3 (V): CA 64.772 64.772 66.338 -1.566 RESID 3 (V): CB 31.596 31.596 31.416 0.180 RESID 3 (V): H 8.164 8.164 7.998 0.166 RESID 4 (E): HA 4.291 4.291 3.909 0.382 RESID 4 (E): CA 57.076 57.076 59.727 -2.651 RESID 4 (E): CB 27.783 27.783 29.335 -1.552 RESID 4 (E): H 8.161 8.161 7.810 0.351 RESID 5 (Q): HA 4.125 4.125 4.076 0.049 RESID 5 (Q): CA 58.583 58.583 59.191 -0.608 RESID 5 (Q): CB 29.018 29.018 28.464 0.554 RESID 5 (Q): H 8.290 8.290 7.653 0.637 RESID 6 (C): HA 4.959 4.959 4.474 0.485 RESID 6 (C): H 8.369 8.369 8.050 0.319 RESID 7 (C): HA 4.873 4.873 4.247 0.626 RESID 7 (C): CB 38.817 38.817 26.534 12.283 RESID 7 (C): H 8.308 8.308 8.119 0.189 RESID 8 (T): HA 4.110 4.110 4.270 -0.160 RESID 8 (T): CA 64.398 64.398 64.029 0.369 RESID 8 (T): CB 68.493 68.493 69.198 -0.705 RESID 8 (T): H 8.233 8.233 8.339 -0.106 RESID 9 (S): HA 4.816 4.816 4.648 0.168 RESID 9 (S): CA 55.989 55.989 57.482 -1.493 RESID 9 (S): CB 64.007 64.007 65.195 -1.188 RESID 9 (S): H 7.533 7.533 7.776 -0.243 RESID 10 (I): HA 4.378 4.378 4.072 0.306 RESID 10 (I): CA 59.891 59.891 60.710 -0.819 RESID 10 (I): CB 38.925 38.925 36.890 2.035 RESID 10 (I): H 7.876 7.876 8.327 -0.451 RESID 11 (C): HA 4.966 4.966 4.447 0.519 RESID 11 (C): H 9.710 9.710 8.663 1.047 RESID 12 (S): HA 4.635 4.635 4.417 0.218 RESID 12 (S): CA 56.435 56.435 57.730 -1.295 RESID 12 (S): CB 65.596 65.596 63.881 1.715 RESID 12 (S): H 8.799 8.799 8.547 0.252 RESID 13 (L): HA 3.888 3.888 3.816 0.072 RESID 13 (L): CA 58.229 58.229 58.433 -0.204 RESID 13 (L): CB 41.147 41.147 41.003 0.144 RESID 13 (L): H 8.652 8.652 8.373 0.279 RESID 14 (Y): HA 4.193 4.193 4.128 0.065 RESID 14 (Y): CA 59.980 59.980 60.620 -0.640 RESID 14 (Y): CB 37.621 37.621 36.566 1.054 RESID 14 (Y): H 7.517 7.517 7.067 0.450 RESID 15 (Q): HA 4.015 4.015 3.902 0.113 RESID 15 (Q): CA 58.462 58.462 58.515 -0.053 RESID 15 (Q): CB 28.947 28.947 27.989 0.958 RESID 15 (Q): H 7.581 7.581 7.508 0.073 RESID 16 (L): HA 4.205 4.205 3.662 0.543 RESID 16 (L): CA 58.035 58.035 57.598 0.437 RESID 16 (L): CB 41.867 41.867 41.628 0.239 RESID 16 (L): H 8.084 8.084 8.062 0.022 RESID 17 (E): HA 4.227 4.227 3.961 0.266 RESID 17 (E): CA 57.670 57.670 59.345 -1.675 RESID 17 (E): CB 28.976 28.976 28.929 0.047 RESID 17 (E): H 8.121 8.121 8.484 -0.363 RESID 18 (N): HA 4.520 4.520 4.498 0.022 RESID 18 (N): CA 54.719 54.719 55.277 -0.558 RESID 18 (N): CB 38.379 38.379 38.539 -0.160 RESID 18 (N): H 7.469 7.469 7.918 -0.449 RESID 19 (Y): HA 4.528 4.528 4.582 -0.054 RESID 19 (Y): CA 58.920 58.920 56.325 2.595 RESID 19 (Y): CB 38.272 38.272 37.645 0.627 RESID 19 (Y): H 7.928 7.928 7.425 0.503 RESID 20 (C): HA 4.967 4.967 4.859 0.108 RESID 20 (C): CB 35.810 35.810 30.308 5.502 RESID 20 (C): H 7.484 7.484 7.858 -0.374 N HA C CA CB H RESID 3 (V): ----- 0.331 ----- -1.566 0.180 0.166 RESID 4 (E): ----- 0.382 ----- -2.651 -1.552 0.351 RESID 5 (Q): ----- 0.049 ----- -0.608 0.554 0.637 RESID 6 (C): ----- 0.485 ----- ----- ----- 0.319 RESID 7 (C): ----- 0.626 ----- ----- 12.283 0.189 RESID 8 (T): ----- -0.160 ----- 0.369 -0.705 -0.106 RESID 9 (S): ----- 0.168 ----- -1.493 -1.188 -0.243 RESID 10 (I): ----- 0.306 ----- -0.819 2.035 -0.451 RESID 11 (C): ----- 0.519 ----- ----- ----- 1.047 RESID 12 (S): ----- 0.218 ----- -1.295 1.715 0.252 RESID 13 (L): ----- 0.072 ----- -0.204 0.144 0.279 RESID 14 (Y): ----- 0.065 ----- -0.640 1.054 0.450 RESID 15 (Q): ----- 0.113 ----- -0.053 0.958 0.073 RESID 16 (L): ----- 0.543 ----- 0.437 0.239 0.022 RESID 17 (E): ----- 0.266 ----- -1.675 0.047 -0.363 RESID 18 (N): ----- 0.022 ----- -0.558 -0.160 -0.449 RESID 19 (Y): ----- -0.054 ----- 2.595 0.627 0.503 RESID 20 (C): ----- 0.108 ----- ----- 5.502 -0.374 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 19 Average Difference: -0.229 +/- 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: 1.802 ppm Count: 15 Average Difference: 0.868 +/- 1.635 ppm DATA CS_STAT_INFO CB RMS: 3.784 ppm Count: 17 Average Difference: -0.871 +/- 3.795 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 19 Average Difference: -0.143 +/- 0.403 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.942 0.124 RESID 2 (I): CA 57.493 57.493 62.368 -4.875 RESID 2 (I): CB 31.268 31.268 38.161 -6.893 RESID 2 (I): H 8.541 8.541 8.218 0.323 RESID 3 (V): HA 3.731 3.731 3.513 0.218 RESID 3 (V): CA 64.772 64.772 66.469 -1.697 RESID 3 (V): CB 31.596 31.596 31.448 0.148 RESID 3 (V): H 8.164 8.164 8.009 0.155 RESID 4 (E): HA 4.291 4.291 3.952 0.339 RESID 4 (E): CA 57.076 57.076 59.702 -2.626 RESID 4 (E): CB 27.783 27.783 29.250 -1.467 RESID 4 (E): H 8.161 8.161 7.834 0.327 RESID 5 (Q): HA 4.125 4.125 4.066 0.059 RESID 5 (Q): CA 58.583 58.583 58.851 -0.268 RESID 5 (Q): CB 29.018 29.018 28.791 0.227 RESID 5 (Q): H 8.290 8.290 7.978 0.312 RESID 6 (C): HA 4.959 4.959 4.334 0.625 RESID 6 (C): H 8.369 8.369 8.306 0.063 RESID 7 (C): HA 4.873 4.873 4.269 0.604 RESID 7 (C): CB 38.817 38.817 26.669 12.148 RESID 7 (C): H 8.308 8.308 8.059 0.249 RESID 8 (T): HA 4.110 4.110 4.271 -0.161 RESID 8 (T): CA 64.398 64.398 64.003 0.395 RESID 8 (T): CB 68.493 68.493 69.506 -1.013 RESID 8 (T): H 8.233 8.233 8.185 0.048 RESID 9 (S): HA 4.816 4.816 4.665 0.151 RESID 9 (S): CA 55.989 55.989 56.801 -0.812 RESID 9 (S): CB 64.007 64.007 64.721 -0.714 RESID 9 (S): H 7.533 7.533 7.999 -0.466 RESID 10 (I): HA 4.378 4.378 4.158 0.220 RESID 10 (I): CA 59.891 59.891 60.756 -0.865 RESID 10 (I): CB 38.925 38.925 36.731 2.194 RESID 10 (I): H 7.876 7.876 8.267 -0.391 RESID 11 (C): HA 4.966 4.966 4.596 0.370 RESID 11 (C): H 9.710 9.710 8.823 0.887 RESID 12 (S): HA 4.635 4.635 4.651 -0.016 RESID 12 (S): CA 56.435 56.435 57.421 -0.986 RESID 12 (S): CB 65.596 65.596 65.647 -0.051 RESID 12 (S): H 8.799 8.799 8.226 0.573 RESID 13 (L): HA 3.888 3.888 3.921 -0.033 RESID 13 (L): CA 58.229 58.229 57.337 0.892 RESID 13 (L): CB 41.147 41.147 40.896 0.251 RESID 13 (L): H 8.652 8.652 8.181 0.471 RESID 14 (Y): HA 4.193 4.193 4.532 -0.339 RESID 14 (Y): CA 59.980 59.980 60.379 -0.399 RESID 14 (Y): CB 37.621 37.621 36.456 1.165 RESID 14 (Y): H 7.517 7.517 7.057 0.460 RESID 15 (Q): HA 4.015 4.015 3.947 0.068 RESID 15 (Q): CA 58.462 58.462 58.796 -0.334 RESID 15 (Q): CB 28.947 28.947 28.118 0.829 RESID 15 (Q): H 7.581 7.581 8.184 -0.603 RESID 16 (L): HA 4.205 4.205 3.177 1.028 RESID 16 (L): CA 58.035 58.035 57.339 0.696 RESID 16 (L): CB 41.867 41.867 41.485 0.382 RESID 16 (L): H 8.084 8.084 7.880 0.204 RESID 17 (E): HA 4.227 4.227 4.012 0.215 RESID 17 (E): CA 57.670 57.670 59.152 -1.482 RESID 17 (E): CB 28.976 28.976 29.372 -0.396 RESID 17 (E): H 8.121 8.121 8.258 -0.137 RESID 18 (N): HA 4.520 4.520 4.583 -0.063 RESID 18 (N): CA 54.719 54.719 54.708 0.011 RESID 18 (N): CB 38.379 38.379 38.465 -0.086 RESID 18 (N): H 7.469 7.469 7.926 -0.457 RESID 19 (Y): HA 4.528 4.528 4.528 0.000 RESID 19 (Y): CA 58.920 58.920 57.076 1.844 RESID 19 (Y): CB 38.272 38.272 37.851 0.421 RESID 19 (Y): H 7.928 7.928 7.585 0.343 RESID 20 (C): HA 4.967 4.967 4.944 0.023 RESID 20 (C): CB 35.810 35.810 30.053 5.756 RESID 20 (C): H 7.484 7.484 7.676 -0.192 N HA C CA CB H RESID 3 (V): ----- 0.218 ----- -1.697 0.148 0.155 RESID 4 (E): ----- 0.339 ----- -2.626 -1.467 0.327 RESID 5 (Q): ----- 0.059 ----- -0.268 0.227 0.312 RESID 6 (C): ----- 0.625 ----- ----- ----- 0.063 RESID 7 (C): ----- 0.604 ----- ----- 12.148 0.249 RESID 8 (T): ----- -0.161 ----- 0.395 -1.013 0.048 RESID 9 (S): ----- 0.151 ----- -0.812 -0.714 -0.466 RESID 10 (I): ----- 0.220 ----- -0.865 2.194 -0.391 RESID 11 (C): ----- 0.370 ----- ----- ----- 0.887 RESID 12 (S): ----- -0.016 ----- -0.986 -0.051 0.573 RESID 13 (L): ----- -0.033 ----- 0.892 0.251 0.471 RESID 14 (Y): ----- -0.339 ----- -0.399 1.165 0.460 RESID 15 (Q): ----- 0.068 ----- -0.334 0.829 -0.603 RESID 16 (L): ----- 1.028 ----- 0.696 0.382 0.204 RESID 17 (E): ----- 0.215 ----- -1.482 -0.396 -0.137 RESID 18 (N): ----- -0.063 ----- 0.011 -0.086 -0.457 RESID 19 (Y): ----- 0.000 ----- 1.844 0.421 0.343 RESID 20 (C): ----- 0.023 ----- ----- 5.756 -0.192 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 19 Average Difference: -0.181 +/- 0.314 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: 1.699 ppm Count: 15 Average Difference: 0.700 +/- 1.602 ppm DATA CS_STAT_INFO CB RMS: 3.753 ppm Count: 17 Average Difference: -0.759 +/- 3.788 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 19 Average Difference: -0.114 +/- 0.399 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.971 0.095 RESID 2 (I): CA 57.493 57.493 62.715 -5.223 RESID 2 (I): CB 31.268 31.268 38.073 -6.805 RESID 2 (I): H 8.541 8.541 8.221 0.320 RESID 3 (V): HA 3.731 3.731 3.516 0.215 RESID 3 (V): CA 64.772 64.772 66.586 -1.814 RESID 3 (V): CB 31.596 31.596 31.398 0.198 RESID 3 (V): H 8.164 8.164 8.030 0.134 RESID 4 (E): HA 4.291 4.291 3.981 0.310 RESID 4 (E): CA 57.076 57.076 59.671 -2.595 RESID 4 (E): CB 27.783 27.783 29.329 -1.546 RESID 4 (E): H 8.161 8.161 8.493 -0.332 RESID 5 (Q): HA 4.125 4.125 4.080 0.045 RESID 5 (Q): CA 58.583 58.583 59.072 -0.489 RESID 5 (Q): CB 29.018 29.018 28.530 0.488 RESID 5 (Q): H 8.290 8.290 8.088 0.202 RESID 6 (C): HA 4.959 4.959 4.283 0.676 RESID 6 (C): H 8.369 8.369 8.204 0.165 RESID 7 (C): HA 4.873 4.873 4.252 0.621 RESID 7 (C): CB 38.817 38.817 26.417 12.400 RESID 7 (C): H 8.308 8.308 8.175 0.133 RESID 8 (T): HA 4.110 4.110 4.316 -0.206 RESID 8 (T): CA 64.398 64.398 64.074 0.324 RESID 8 (T): CB 68.493 68.493 69.222 -0.729 RESID 8 (T): H 8.233 8.233 8.220 0.013 RESID 9 (S): HA 4.816 4.816 4.651 0.165 RESID 9 (S): CA 55.989 55.989 57.187 -1.198 RESID 9 (S): CB 64.007 64.007 65.697 -1.690 RESID 9 (S): H 7.533 7.533 8.101 -0.568 RESID 10 (I): HA 4.378 4.378 4.139 0.239 RESID 10 (I): CA 59.891 59.891 60.656 -0.765 RESID 10 (I): CB 38.925 38.925 36.512 2.413 RESID 10 (I): H 7.876 7.876 8.337 -0.461 RESID 11 (C): HA 4.966 4.966 4.736 0.230 RESID 11 (C): H 9.710 9.710 8.604 1.106 RESID 12 (S): HA 4.635 4.635 4.592 0.043 RESID 12 (S): CA 56.435 56.435 57.376 -0.941 RESID 12 (S): CB 65.596 65.596 64.260 1.336 RESID 12 (S): H 8.799 8.799 9.414 -0.615 RESID 13 (L): HA 3.888 3.888 3.838 0.050 RESID 13 (L): CA 58.229 58.229 58.184 0.045 RESID 13 (L): CB 41.147 41.147 41.154 -0.007 RESID 13 (L): H 8.652 8.652 8.289 0.363 RESID 14 (Y): HA 4.193 4.193 4.113 0.080 RESID 14 (Y): CA 59.980 59.980 60.543 -0.563 RESID 14 (Y): CB 37.621 37.621 36.618 1.003 RESID 14 (Y): H 7.517 7.517 6.979 0.538 RESID 15 (Q): HA 4.015 4.015 3.869 0.146 RESID 15 (Q): CA 58.462 58.462 58.419 0.043 RESID 15 (Q): CB 28.947 28.947 28.176 0.771 RESID 15 (Q): H 7.581 7.581 7.491 0.090 RESID 16 (L): HA 4.205 4.205 3.540 0.665 RESID 16 (L): CA 58.035 58.035 57.297 0.738 RESID 16 (L): CB 41.867 41.867 41.719 0.148 RESID 16 (L): H 8.084 8.084 7.882 0.202 RESID 17 (E): HA 4.227 4.227 4.028 0.199 RESID 17 (E): CA 57.670 57.670 59.151 -1.480 RESID 17 (E): CB 28.976 28.976 29.130 -0.154 RESID 17 (E): H 8.121 8.121 8.271 -0.150 RESID 18 (N): HA 4.520 4.520 4.559 -0.039 RESID 18 (N): CA 54.719 54.719 54.276 0.443 RESID 18 (N): CB 38.379 38.379 38.308 0.071 RESID 18 (N): H 7.469 7.469 7.916 -0.447 RESID 19 (Y): HA 4.528 4.528 4.614 -0.086 RESID 19 (Y): CA 58.920 58.920 55.999 2.921 RESID 19 (Y): CB 38.272 38.272 37.687 0.585 RESID 19 (Y): H 7.928 7.928 7.361 0.567 RESID 20 (C): HA 4.967 4.967 4.657 0.310 RESID 20 (C): CB 35.810 35.810 28.620 7.190 RESID 20 (C): H 7.484 7.484 7.633 -0.149 N HA C CA CB H RESID 3 (V): ----- 0.215 ----- -1.814 0.198 0.134 RESID 4 (E): ----- 0.310 ----- -2.595 -1.546 -0.332 RESID 5 (Q): ----- 0.045 ----- -0.489 0.488 0.202 RESID 6 (C): ----- 0.676 ----- ----- ----- 0.165 RESID 7 (C): ----- 0.621 ----- ----- 12.400 0.133 RESID 8 (T): ----- -0.206 ----- 0.324 -0.729 0.013 RESID 9 (S): ----- 0.165 ----- -1.198 -1.690 -0.568 RESID 10 (I): ----- 0.239 ----- -0.765 2.413 -0.461 RESID 11 (C): ----- 0.230 ----- ----- ----- 1.106 RESID 12 (S): ----- 0.043 ----- -0.941 1.336 -0.615 RESID 13 (L): ----- 0.050 ----- 0.045 -0.007 0.363 RESID 14 (Y): ----- 0.080 ----- -0.563 1.003 0.538 RESID 15 (Q): ----- 0.146 ----- 0.043 0.771 0.090 RESID 16 (L): ----- 0.665 ----- 0.738 0.148 0.202 RESID 17 (E): ----- 0.199 ----- -1.480 -0.154 -0.150 RESID 18 (N): ----- -0.039 ----- 0.443 0.071 -0.447 RESID 19 (Y): ----- -0.086 ----- 2.921 0.585 0.567 RESID 20 (C): ----- 0.310 ----- ----- 7.190 -0.149 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 19 Average Difference: -0.198 +/- 0.242 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: 1.868 ppm Count: 15 Average Difference: 0.704 +/- 1.791 ppm DATA CS_STAT_INFO CB RMS: 3.966 ppm Count: 17 Average Difference: -0.922 +/- 3.976 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 19 Average Difference: -0.058 +/- 0.436 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.989 0.077 RESID 2 (I): CA 57.493 57.493 61.733 -4.240 RESID 2 (I): CB 31.268 31.268 37.983 -6.715 RESID 2 (I): H 8.541 8.541 8.178 0.363 RESID 3 (V): HA 3.731 3.731 3.500 0.231 RESID 3 (V): CA 64.772 64.772 66.472 -1.700 RESID 3 (V): CB 31.596 31.596 31.427 0.170 RESID 3 (V): H 8.164 8.164 8.012 0.152 RESID 4 (E): HA 4.291 4.291 3.906 0.385 RESID 4 (E): CA 57.076 57.076 59.754 -2.678 RESID 4 (E): CB 27.783 27.783 29.340 -1.557 RESID 4 (E): H 8.161 8.161 7.753 0.408 RESID 5 (Q): HA 4.125 4.125 4.108 0.017 RESID 5 (Q): CA 58.583 58.583 58.460 0.123 RESID 5 (Q): CB 29.018 29.018 28.255 0.763 RESID 5 (Q): H 8.290 8.290 7.768 0.522 RESID 6 (C): HA 4.959 4.959 4.349 0.610 RESID 6 (C): H 8.369 8.369 8.395 -0.026 RESID 7 (C): HA 4.873 4.873 4.272 0.601 RESID 7 (C): CB 38.817 38.817 26.490 12.327 RESID 7 (C): H 8.308 8.308 8.167 0.141 RESID 8 (T): HA 4.110 4.110 4.308 -0.198 RESID 8 (T): CA 64.398 64.398 64.215 0.183 RESID 8 (T): CB 68.493 68.493 69.226 -0.733 RESID 8 (T): H 8.233 8.233 8.289 -0.056 RESID 9 (S): HA 4.816 4.816 4.674 0.142 RESID 9 (S): CA 55.989 55.989 57.088 -1.099 RESID 9 (S): CB 64.007 64.007 65.757 -1.750 RESID 9 (S): H 7.533 7.533 8.168 -0.635 RESID 10 (I): HA 4.378 4.378 4.167 0.211 RESID 10 (I): CA 59.891 59.891 60.636 -0.745 RESID 10 (I): CB 38.925 38.925 36.439 2.486 RESID 10 (I): H 7.876 7.876 8.308 -0.432 RESID 11 (C): HA 4.966 4.966 4.490 0.476 RESID 11 (C): H 9.710 9.710 8.851 0.859 RESID 12 (S): HA 4.635 4.635 4.649 -0.014 RESID 12 (S): CA 56.435 56.435 57.077 -0.642 RESID 12 (S): CB 65.596 65.596 65.240 0.356 RESID 12 (S): H 8.799 8.799 8.178 0.621 RESID 13 (L): HA 3.888 3.888 3.760 0.128 RESID 13 (L): CA 58.229 58.229 58.173 0.056 RESID 13 (L): CB 41.147 41.147 40.926 0.221 RESID 13 (L): H 8.652 8.652 8.419 0.233 RESID 14 (Y): HA 4.193 4.193 4.359 -0.166 RESID 14 (Y): CA 59.980 59.980 60.161 -0.181 RESID 14 (Y): CB 37.621 37.621 36.739 0.882 RESID 14 (Y): H 7.517 7.517 7.121 0.396 RESID 15 (Q): HA 4.015 4.015 3.930 0.085 RESID 15 (Q): CA 58.462 58.462 58.456 0.006 RESID 15 (Q): CB 28.947 28.947 28.408 0.539 RESID 15 (Q): H 7.581 7.581 7.496 0.085 RESID 16 (L): HA 4.205 4.205 3.288 0.917 RESID 16 (L): CA 58.035 58.035 57.407 0.628 RESID 16 (L): CB 41.867 41.867 41.594 0.273 RESID 16 (L): H 8.084 8.084 7.995 0.089 RESID 17 (E): HA 4.227 4.227 3.920 0.307 RESID 17 (E): CA 57.670 57.670 59.521 -1.851 RESID 17 (E): CB 28.976 28.976 29.244 -0.268 RESID 17 (E): H 8.121 8.121 8.542 -0.421 RESID 18 (N): HA 4.520 4.520 4.533 -0.013 RESID 18 (N): CA 54.719 54.719 55.351 -0.632 RESID 18 (N): CB 38.379 38.379 38.642 -0.262 RESID 18 (N): H 7.469 7.469 7.891 -0.422 RESID 19 (Y): HA 4.528 4.528 4.582 -0.054 RESID 19 (Y): CA 58.920 58.920 56.307 2.613 RESID 19 (Y): CB 38.272 38.272 37.848 0.424 RESID 19 (Y): H 7.928 7.928 7.450 0.478 RESID 20 (C): HA 4.967 4.967 4.856 0.111 RESID 20 (C): CB 35.810 35.810 30.348 5.462 RESID 20 (C): H 7.484 7.484 7.684 -0.200 N HA C CA CB H RESID 3 (V): ----- 0.231 ----- -1.700 0.170 0.152 RESID 4 (E): ----- 0.385 ----- -2.678 -1.557 0.408 RESID 5 (Q): ----- 0.017 ----- 0.123 0.763 0.522 RESID 6 (C): ----- 0.610 ----- ----- ----- -0.026 RESID 7 (C): ----- 0.601 ----- ----- 12.327 0.141 RESID 8 (T): ----- -0.198 ----- 0.183 -0.733 -0.056 RESID 9 (S): ----- 0.142 ----- -1.099 -1.750 -0.635 RESID 10 (I): ----- 0.211 ----- -0.745 2.486 -0.432 RESID 11 (C): ----- 0.476 ----- ----- ----- 0.859 RESID 12 (S): ----- -0.014 ----- -0.642 0.356 0.621 RESID 13 (L): ----- 0.128 ----- 0.056 0.221 0.233 RESID 14 (Y): ----- -0.166 ----- -0.181 0.882 0.396 RESID 15 (Q): ----- 0.085 ----- 0.006 0.539 0.085 RESID 16 (L): ----- 0.917 ----- 0.628 0.273 0.089 RESID 17 (E): ----- 0.307 ----- -1.851 -0.268 -0.421 RESID 18 (N): ----- -0.013 ----- -0.632 -0.262 -0.422 RESID 19 (Y): ----- -0.054 ----- 2.613 0.424 0.478 RESID 20 (C): ----- 0.111 ----- ----- 5.462 -0.200 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 19 Average Difference: -0.203 +/- 0.288 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: 1.660 ppm Count: 15 Average Difference: 0.677 +/- 1.569 ppm DATA CS_STAT_INFO CB RMS: 3.768 ppm Count: 17 Average Difference: -0.742 +/- 3.808 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 19 Average Difference: -0.113 +/- 0.404 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.957 0.109 RESID 2 (I): CA 57.493 57.493 62.476 -4.983 RESID 2 (I): CB 31.268 31.268 38.032 -6.764 RESID 2 (I): H 8.541 8.541 8.189 0.352 RESID 3 (V): HA 3.731 3.731 3.508 0.223 RESID 3 (V): CA 64.772 64.772 66.618 -1.846 RESID 3 (V): CB 31.596 31.596 31.509 0.087 RESID 3 (V): H 8.164 8.164 7.963 0.201 RESID 4 (E): HA 4.291 4.291 3.923 0.368 RESID 4 (E): CA 57.076 57.076 59.767 -2.692 RESID 4 (E): CB 27.783 27.783 29.234 -1.451 RESID 4 (E): H 8.161 8.161 7.845 0.316 RESID 5 (Q): HA 4.125 4.125 4.048 0.077 RESID 5 (Q): CA 58.583 58.583 58.867 -0.284 RESID 5 (Q): CB 29.018 29.018 28.683 0.335 RESID 5 (Q): H 8.290 8.290 7.780 0.510 RESID 6 (C): HA 4.959 4.959 4.343 0.617 RESID 6 (C): H 8.369 8.369 8.326 0.043 RESID 7 (C): HA 4.873 4.873 4.340 0.533 RESID 7 (C): CB 38.817 38.817 26.841 11.976 RESID 7 (C): H 8.308 8.308 8.324 -0.016 RESID 8 (T): HA 4.110 4.110 4.262 -0.152 RESID 8 (T): CA 64.398 64.398 64.021 0.377 RESID 8 (T): CB 68.493 68.493 69.112 -0.619 RESID 8 (T): H 8.233 8.233 8.381 -0.148 RESID 9 (S): HA 4.816 4.816 4.691 0.125 RESID 9 (S): CA 55.989 55.989 56.979 -0.990 RESID 9 (S): CB 64.007 64.007 65.966 -1.959 RESID 9 (S): H 7.533 7.533 8.253 -0.720 RESID 10 (I): HA 4.378 4.378 4.227 0.151 RESID 10 (I): CA 59.891 59.891 60.584 -0.693 RESID 10 (I): CB 38.925 38.925 38.720 0.205 RESID 10 (I): H 7.876 7.876 8.245 -0.369 RESID 11 (C): HA 4.966 4.966 4.584 0.382 RESID 11 (C): H 9.710 9.710 8.848 0.862 RESID 12 (S): HA 4.635 4.635 4.644 -0.009 RESID 12 (S): CA 56.435 56.435 57.389 -0.954 RESID 12 (S): CB 65.596 65.596 65.482 0.114 RESID 12 (S): H 8.799 8.799 8.167 0.632 RESID 13 (L): HA 3.888 3.888 3.706 0.182 RESID 13 (L): CA 58.229 58.229 58.259 -0.030 RESID 13 (L): CB 41.147 41.147 40.851 0.296 RESID 13 (L): H 8.652 8.652 8.375 0.277 RESID 14 (Y): HA 4.193 4.193 4.119 0.074 RESID 14 (Y): CA 59.980 59.980 60.652 -0.672 RESID 14 (Y): CB 37.621 37.621 36.723 0.898 RESID 14 (Y): H 7.517 7.517 6.802 0.715 RESID 15 (Q): HA 4.015 4.015 3.858 0.157 RESID 15 (Q): CA 58.462 58.462 58.752 -0.290 RESID 15 (Q): CB 28.947 28.947 28.288 0.659 RESID 15 (Q): H 7.581 7.581 7.639 -0.058 RESID 16 (L): HA 4.205 4.205 3.386 0.819 RESID 16 (L): CA 58.035 58.035 57.418 0.617 RESID 16 (L): CB 41.867 41.867 41.891 -0.023 RESID 16 (L): H 8.084 8.084 7.975 0.109 RESID 17 (E): HA 4.227 4.227 4.024 0.203 RESID 17 (E): CA 57.670 57.670 58.506 -0.836 RESID 17 (E): CB 28.976 28.976 28.852 0.124 RESID 17 (E): H 8.121 8.121 8.462 -0.341 RESID 18 (N): HA 4.520 4.520 4.524 -0.004 RESID 18 (N): CA 54.719 54.719 54.995 -0.276 RESID 18 (N): CB 38.379 38.379 38.435 -0.056 RESID 18 (N): H 7.469 7.469 7.840 -0.371 RESID 19 (Y): HA 4.528 4.528 4.564 -0.036 RESID 19 (Y): CA 58.920 58.920 56.422 2.498 RESID 19 (Y): CB 38.272 38.272 37.798 0.474 RESID 19 (Y): H 7.928 7.928 7.479 0.449 RESID 20 (C): HA 4.967 4.967 4.771 0.196 RESID 20 (C): CB 35.810 35.810 28.745 7.064 RESID 20 (C): H 7.484 7.484 7.681 -0.197 N HA C CA CB H RESID 3 (V): ----- 0.223 ----- -1.846 0.087 0.201 RESID 4 (E): ----- 0.368 ----- -2.692 -1.451 0.316 RESID 5 (Q): ----- 0.077 ----- -0.284 0.335 0.510 RESID 6 (C): ----- 0.617 ----- ----- ----- 0.043 RESID 7 (C): ----- 0.533 ----- ----- 11.976 -0.016 RESID 8 (T): ----- -0.152 ----- 0.377 -0.619 -0.148 RESID 9 (S): ----- 0.125 ----- -0.990 -1.959 -0.720 RESID 10 (I): ----- 0.151 ----- -0.693 0.205 -0.369 RESID 11 (C): ----- 0.382 ----- ----- ----- 0.862 RESID 12 (S): ----- -0.009 ----- -0.954 0.114 0.632 RESID 13 (L): ----- 0.182 ----- -0.030 0.296 0.277 RESID 14 (Y): ----- 0.074 ----- -0.672 0.898 0.715 RESID 15 (Q): ----- 0.157 ----- -0.290 0.659 -0.058 RESID 16 (L): ----- 0.819 ----- 0.617 -0.023 0.109 RESID 17 (E): ----- 0.203 ----- -0.836 0.124 -0.341 RESID 18 (N): ----- -0.004 ----- -0.276 -0.056 -0.371 RESID 19 (Y): ----- -0.036 ----- 2.498 0.474 0.449 RESID 20 (C): ----- 0.196 ----- ----- 7.064 -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: 0.315 ppm Count: 19 Average Difference: -0.211 +/- 0.241 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: 1.751 ppm Count: 15 Average Difference: 0.737 +/- 1.645 ppm DATA CS_STAT_INFO CB RMS: 3.813 ppm Count: 17 Average Difference: -0.668 +/- 3.870 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 19 Average Difference: -0.118 +/- 0.420 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 4.207 -0.141 RESID 2 (I): CA 57.493 57.493 62.252 -4.759 RESID 2 (I): CB 31.268 31.268 38.042 -6.774 RESID 2 (I): H 8.541 8.541 8.325 0.216 RESID 3 (V): HA 3.731 3.731 3.518 0.213 RESID 3 (V): CA 64.772 64.772 66.620 -1.848 RESID 3 (V): CB 31.596 31.596 31.384 0.212 RESID 3 (V): H 8.164 8.164 8.152 0.012 RESID 4 (E): HA 4.291 4.291 3.933 0.358 RESID 4 (E): CA 57.076 57.076 59.659 -2.583 RESID 4 (E): CB 27.783 27.783 29.321 -1.538 RESID 4 (E): H 8.161 8.161 7.800 0.361 RESID 5 (Q): HA 4.125 4.125 4.085 0.040 RESID 5 (Q): CA 58.583 58.583 59.296 -0.713 RESID 5 (Q): CB 29.018 29.018 28.730 0.287 RESID 5 (Q): H 8.290 8.290 7.714 0.576 RESID 6 (C): HA 4.959 4.959 4.413 0.546 RESID 6 (C): H 8.369 8.369 8.146 0.223 RESID 7 (C): HA 4.873 4.873 4.337 0.536 RESID 7 (C): CB 38.817 38.817 26.966 11.851 RESID 7 (C): H 8.308 8.308 8.086 0.222 RESID 8 (T): HA 4.110 4.110 4.319 -0.209 RESID 8 (T): CA 64.398 64.398 63.275 1.123 RESID 8 (T): CB 68.493 68.493 69.428 -0.935 RESID 8 (T): H 8.233 8.233 8.103 0.130 RESID 9 (S): HA 4.816 4.816 4.687 0.129 RESID 9 (S): CA 55.989 55.989 56.805 -0.816 RESID 9 (S): CB 64.007 64.007 64.929 -0.922 RESID 9 (S): H 7.533 7.533 8.178 -0.645 RESID 10 (I): HA 4.378 4.378 4.148 0.230 RESID 10 (I): CA 59.891 59.891 60.730 -0.839 RESID 10 (I): CB 38.925 38.925 36.823 2.102 RESID 10 (I): H 7.876 7.876 8.327 -0.451 RESID 11 (C): HA 4.966 4.966 4.617 0.349 RESID 11 (C): H 9.710 9.710 8.760 0.950 RESID 12 (S): HA 4.635 4.635 4.566 0.069 RESID 12 (S): CA 56.435 56.435 57.284 -0.849 RESID 12 (S): CB 65.596 65.596 65.388 0.208 RESID 12 (S): H 8.799 8.799 8.197 0.602 RESID 13 (L): HA 3.888 3.888 3.790 0.098 RESID 13 (L): CA 58.229 58.229 57.964 0.265 RESID 13 (L): CB 41.147 41.147 40.935 0.212 RESID 13 (L): H 8.652 8.652 8.439 0.213 RESID 14 (Y): HA 4.193 4.193 4.081 0.112 RESID 14 (Y): CA 59.980 59.980 59.861 0.119 RESID 14 (Y): CB 37.621 37.621 36.367 1.254 RESID 14 (Y): H 7.517 7.517 7.245 0.272 RESID 15 (Q): HA 4.015 4.015 3.891 0.124 RESID 15 (Q): CA 58.462 58.462 58.385 0.077 RESID 15 (Q): CB 28.947 28.947 28.431 0.516 RESID 15 (Q): H 7.581 7.581 7.429 0.152 RESID 16 (L): HA 4.205 4.205 3.380 0.825 RESID 16 (L): CA 58.035 58.035 57.519 0.516 RESID 16 (L): CB 41.867 41.867 41.556 0.311 RESID 16 (L): H 8.084 8.084 8.031 0.053 RESID 17 (E): HA 4.227 4.227 3.983 0.244 RESID 17 (E): CA 57.670 57.670 59.442 -1.772 RESID 17 (E): CB 28.976 28.976 29.142 -0.166 RESID 17 (E): H 8.121 8.121 8.333 -0.212 RESID 18 (N): HA 4.520 4.520 4.562 -0.042 RESID 18 (N): CA 54.719 54.719 54.318 0.401 RESID 18 (N): CB 38.379 38.379 38.269 0.110 RESID 18 (N): H 7.469 7.469 7.825 -0.356 RESID 19 (Y): HA 4.528 4.528 4.606 -0.078 RESID 19 (Y): CA 58.920 58.920 56.503 2.417 RESID 19 (Y): CB 38.272 38.272 37.706 0.566 RESID 19 (Y): H 7.928 7.928 7.529 0.399 RESID 20 (C): HA 4.967 4.967 4.841 0.126 RESID 20 (C): CB 35.810 35.810 30.145 5.665 RESID 20 (C): H 7.484 7.484 7.702 -0.218 N HA C CA CB H RESID 3 (V): ----- 0.213 ----- -1.848 0.212 0.012 RESID 4 (E): ----- 0.358 ----- -2.583 -1.538 0.361 RESID 5 (Q): ----- 0.040 ----- -0.713 0.287 0.576 RESID 6 (C): ----- 0.546 ----- ----- ----- 0.223 RESID 7 (C): ----- 0.536 ----- ----- 11.851 0.222 RESID 8 (T): ----- -0.209 ----- 1.123 -0.935 0.130 RESID 9 (S): ----- 0.129 ----- -0.816 -0.922 -0.645 RESID 10 (I): ----- 0.230 ----- -0.839 2.102 -0.451 RESID 11 (C): ----- 0.349 ----- ----- ----- 0.950 RESID 12 (S): ----- 0.069 ----- -0.849 0.208 0.602 RESID 13 (L): ----- 0.098 ----- 0.265 0.212 0.213 RESID 14 (Y): ----- 0.112 ----- 0.119 1.254 0.272 RESID 15 (Q): ----- 0.124 ----- 0.077 0.516 0.152 RESID 16 (L): ----- 0.825 ----- 0.516 0.311 0.053 RESID 17 (E): ----- 0.244 ----- -1.772 -0.166 -0.212 RESID 18 (N): ----- -0.042 ----- 0.401 0.110 -0.356 RESID 19 (Y): ----- -0.078 ----- 2.417 0.566 0.399 RESID 20 (C): ----- 0.126 ----- ----- 5.665 -0.218 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 19 Average Difference: -0.186 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.753 ppm Count: 15 Average Difference: 0.617 +/- 1.698 ppm DATA CS_STAT_INFO CB RMS: 3.674 ppm Count: 17 Average Difference: -0.762 +/- 3.704 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 19 Average Difference: -0.131 +/- 0.388 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.852 0.214 RESID 2 (I): CA 57.493 57.493 62.635 -5.142 RESID 2 (I): CB 31.268 31.268 38.168 -6.900 RESID 2 (I): H 8.541 8.541 8.160 0.381 RESID 3 (V): HA 3.731 3.731 3.582 0.149 RESID 3 (V): CA 64.772 64.772 66.491 -1.719 RESID 3 (V): CB 31.596 31.596 31.139 0.457 RESID 3 (V): H 8.164 8.164 8.194 -0.030 RESID 4 (E): HA 4.291 4.291 4.021 0.270 RESID 4 (E): CA 57.076 57.076 58.944 -1.868 RESID 4 (E): CB 27.783 27.783 28.654 -0.871 RESID 4 (E): H 8.161 8.161 7.926 0.235 RESID 5 (Q): HA 4.125 4.125 4.101 0.024 RESID 5 (Q): CA 58.583 58.583 58.823 -0.240 RESID 5 (Q): CB 29.018 29.018 28.807 0.211 RESID 5 (Q): H 8.290 8.290 7.664 0.626 RESID 6 (C): HA 4.959 4.959 4.430 0.529 RESID 6 (C): H 8.369 8.369 8.061 0.308 RESID 7 (C): HA 4.873 4.873 4.345 0.528 RESID 7 (C): CB 38.817 38.817 26.965 11.852 RESID 7 (C): H 8.308 8.308 8.092 0.216 RESID 8 (T): HA 4.110 4.110 4.247 -0.137 RESID 8 (T): CA 64.398 64.398 63.807 0.591 RESID 8 (T): CB 68.493 68.493 69.281 -0.788 RESID 8 (T): H 8.233 8.233 8.140 0.093 RESID 9 (S): HA 4.816 4.816 4.702 0.114 RESID 9 (S): CA 55.989 55.989 56.757 -0.768 RESID 9 (S): CB 64.007 64.007 65.045 -1.038 RESID 9 (S): H 7.533 7.533 7.977 -0.444 RESID 10 (I): HA 4.378 4.378 4.192 0.186 RESID 10 (I): CA 59.891 59.891 60.744 -0.853 RESID 10 (I): CB 38.925 38.925 37.112 1.813 RESID 10 (I): H 7.876 7.876 8.304 -0.428 RESID 11 (C): HA 4.966 4.966 5.243 -0.277 RESID 11 (C): H 9.710 9.710 8.711 0.999 RESID 12 (S): HA 4.635 4.635 4.693 -0.058 RESID 12 (S): CA 56.435 56.435 56.533 -0.098 RESID 12 (S): CB 65.596 65.596 64.237 1.359 RESID 12 (S): H 8.799 8.799 8.747 0.052 RESID 13 (L): HA 3.888 3.888 3.903 -0.015 RESID 13 (L): CA 58.229 58.229 57.892 0.338 RESID 13 (L): CB 41.147 41.147 40.436 0.711 RESID 13 (L): H 8.652 8.652 8.516 0.136 RESID 14 (Y): HA 4.193 4.193 4.198 -0.005 RESID 14 (Y): CA 59.980 59.980 61.117 -1.137 RESID 14 (Y): CB 37.621 37.621 36.349 1.272 RESID 14 (Y): H 7.517 7.517 7.477 0.040 RESID 15 (Q): HA 4.015 4.015 3.899 0.116 RESID 15 (Q): CA 58.462 58.462 58.718 -0.256 RESID 15 (Q): CB 28.947 28.947 28.142 0.805 RESID 15 (Q): H 7.581 7.581 8.319 -0.738 RESID 16 (L): HA 4.205 4.205 3.406 0.799 RESID 16 (L): CA 58.035 58.035 57.485 0.550 RESID 16 (L): CB 41.867 41.867 41.691 0.176 RESID 16 (L): H 8.084 8.084 8.012 0.072 RESID 17 (E): HA 4.227 4.227 3.960 0.267 RESID 17 (E): CA 57.670 57.670 59.367 -1.697 RESID 17 (E): CB 28.976 28.976 29.356 -0.380 RESID 17 (E): H 8.121 8.121 8.331 -0.210 RESID 18 (N): HA 4.520 4.520 4.549 -0.029 RESID 18 (N): CA 54.719 54.719 54.544 0.175 RESID 18 (N): CB 38.379 38.379 38.221 0.158 RESID 18 (N): H 7.469 7.469 7.881 -0.412 RESID 19 (Y): HA 4.528 4.528 4.579 -0.051 RESID 19 (Y): CA 58.920 58.920 56.459 2.461 RESID 19 (Y): CB 38.272 38.272 37.574 0.698 RESID 19 (Y): H 7.928 7.928 7.430 0.498 RESID 20 (C): HA 4.967 4.967 4.846 0.121 RESID 20 (C): CB 35.810 35.810 30.523 5.287 RESID 20 (C): H 7.484 7.484 7.733 -0.249 N HA C CA CB H RESID 3 (V): ----- 0.149 ----- -1.719 0.457 -0.030 RESID 4 (E): ----- 0.270 ----- -1.868 -0.871 0.235 RESID 5 (Q): ----- 0.024 ----- -0.240 0.211 0.626 RESID 6 (C): ----- 0.529 ----- ----- ----- 0.308 RESID 7 (C): ----- 0.528 ----- ----- 11.852 0.216 RESID 8 (T): ----- -0.137 ----- 0.591 -0.788 0.093 RESID 9 (S): ----- 0.114 ----- -0.768 -1.038 -0.444 RESID 10 (I): ----- 0.186 ----- -0.853 1.813 -0.428 RESID 11 (C): ----- -0.277 ----- ----- ----- 0.999 RESID 12 (S): ----- -0.058 ----- -0.098 1.359 0.052 RESID 13 (L): ----- -0.015 ----- 0.338 0.711 0.136 RESID 14 (Y): ----- -0.005 ----- -1.137 1.272 0.040 RESID 15 (Q): ----- 0.116 ----- -0.256 0.805 -0.738 RESID 16 (L): ----- 0.799 ----- 0.550 0.176 0.072 RESID 17 (E): ----- 0.267 ----- -1.697 -0.380 -0.210 RESID 18 (N): ----- -0.029 ----- 0.175 0.158 -0.412 RESID 19 (Y): ----- -0.051 ----- 2.461 0.698 0.498 RESID 20 (C): ----- 0.121 ----- ----- 5.287 -0.249 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 19 Average Difference: -0.144 +/- 0.257 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: 1.739 ppm Count: 15 Average Difference: 0.644 +/- 1.672 ppm DATA CS_STAT_INFO CB RMS: 3.657 ppm Count: 17 Average Difference: -0.872 +/- 3.661 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 19 Average Difference: -0.060 +/- 0.418 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 4.085 -0.019 RESID 2 (I): CA 57.493 57.493 61.418 -3.925 RESID 2 (I): CB 31.268 31.268 38.240 -6.972 RESID 2 (I): H 8.541 8.541 8.074 0.467 RESID 3 (V): HA 3.731 3.731 3.546 0.185 RESID 3 (V): CA 64.772 64.772 66.313 -1.541 RESID 3 (V): CB 31.596 31.596 31.190 0.406 RESID 3 (V): H 8.164 8.164 8.098 0.066 RESID 4 (E): HA 4.291 4.291 3.965 0.326 RESID 4 (E): CA 57.076 57.076 59.307 -2.231 RESID 4 (E): CB 27.783 27.783 28.739 -0.956 RESID 4 (E): H 8.161 8.161 8.466 -0.305 RESID 5 (Q): HA 4.125 4.125 4.149 -0.024 RESID 5 (Q): CA 58.583 58.583 58.560 0.023 RESID 5 (Q): CB 29.018 29.018 28.760 0.258 RESID 5 (Q): H 8.290 8.290 7.437 0.853 RESID 6 (C): HA 4.959 4.959 4.250 0.709 RESID 6 (C): H 8.369 8.369 8.055 0.314 RESID 7 (C): HA 4.873 4.873 4.244 0.629 RESID 7 (C): CB 38.817 38.817 26.539 12.278 RESID 7 (C): H 8.308 8.308 8.087 0.221 RESID 8 (T): HA 4.110 4.110 4.224 -0.114 RESID 8 (T): CA 64.398 64.398 63.871 0.527 RESID 8 (T): CB 68.493 68.493 69.168 -0.675 RESID 8 (T): H 8.233 8.233 8.114 0.119 RESID 9 (S): HA 4.816 4.816 4.673 0.143 RESID 9 (S): CA 55.989 55.989 56.793 -0.804 RESID 9 (S): CB 64.007 64.007 64.865 -0.858 RESID 9 (S): H 7.533 7.533 7.791 -0.258 RESID 10 (I): HA 4.378 4.378 4.133 0.245 RESID 10 (I): CA 59.891 59.891 60.626 -0.735 RESID 10 (I): CB 38.925 38.925 36.681 2.244 RESID 10 (I): H 7.876 7.876 8.321 -0.445 RESID 11 (C): HA 4.966 4.966 4.558 0.408 RESID 11 (C): H 9.710 9.710 8.912 0.797 RESID 12 (S): HA 4.635 4.635 4.640 -0.005 RESID 12 (S): CA 56.435 56.435 57.444 -1.009 RESID 12 (S): CB 65.596 65.596 65.478 0.117 RESID 12 (S): H 8.799 8.799 8.158 0.641 RESID 13 (L): HA 3.888 3.888 3.748 0.140 RESID 13 (L): CA 58.229 58.229 58.117 0.112 RESID 13 (L): CB 41.147 41.147 40.956 0.191 RESID 13 (L): H 8.652 8.652 8.482 0.170 RESID 14 (Y): HA 4.193 4.193 4.052 0.141 RESID 14 (Y): CA 59.980 59.980 60.646 -0.666 RESID 14 (Y): CB 37.621 37.621 36.471 1.150 RESID 14 (Y): H 7.517 7.517 7.326 0.191 RESID 15 (Q): HA 4.015 4.015 3.894 0.121 RESID 15 (Q): CA 58.462 58.462 58.799 -0.337 RESID 15 (Q): CB 28.947 28.947 28.059 0.888 RESID 15 (Q): H 7.581 7.581 8.305 -0.724 RESID 16 (L): HA 4.205 4.205 3.409 0.796 RESID 16 (L): CA 58.035 58.035 57.352 0.683 RESID 16 (L): CB 41.867 41.867 41.678 0.189 RESID 16 (L): H 8.084 8.084 8.012 0.072 RESID 17 (E): HA 4.227 4.227 4.037 0.190 RESID 17 (E): CA 57.670 57.670 59.163 -1.493 RESID 17 (E): CB 28.976 28.976 29.078 -0.102 RESID 17 (E): H 8.121 8.121 8.203 -0.082 RESID 18 (N): HA 4.520 4.520 4.559 -0.039 RESID 18 (N): CA 54.719 54.719 54.489 0.230 RESID 18 (N): CB 38.379 38.379 38.282 0.097 RESID 18 (N): H 7.469 7.469 7.891 -0.422 RESID 19 (Y): HA 4.528 4.528 4.584 -0.056 RESID 19 (Y): CA 58.920 58.920 56.752 2.168 RESID 19 (Y): CB 38.272 38.272 37.806 0.466 RESID 19 (Y): H 7.928 7.928 7.571 0.357 RESID 20 (C): HA 4.967 4.967 4.950 0.017 RESID 20 (C): CB 35.810 35.810 29.814 5.996 RESID 20 (C): H 7.484 7.484 7.623 -0.139 N HA C CA CB H RESID 3 (V): ----- 0.185 ----- -1.541 0.406 0.066 RESID 4 (E): ----- 0.326 ----- -2.231 -0.956 -0.305 RESID 5 (Q): ----- -0.024 ----- 0.023 0.258 0.853 RESID 6 (C): ----- 0.709 ----- ----- ----- 0.314 RESID 7 (C): ----- 0.629 ----- ----- 12.278 0.221 RESID 8 (T): ----- -0.114 ----- 0.527 -0.675 0.119 RESID 9 (S): ----- 0.143 ----- -0.804 -0.858 -0.258 RESID 10 (I): ----- 0.245 ----- -0.735 2.244 -0.445 RESID 11 (C): ----- 0.408 ----- ----- ----- 0.797 RESID 12 (S): ----- -0.005 ----- -1.009 0.117 0.641 RESID 13 (L): ----- 0.140 ----- 0.112 0.191 0.170 RESID 14 (Y): ----- 0.141 ----- -0.666 1.150 0.191 RESID 15 (Q): ----- 0.121 ----- -0.337 0.888 -0.724 RESID 16 (L): ----- 0.796 ----- 0.683 0.189 0.072 RESID 17 (E): ----- 0.190 ----- -1.493 -0.102 -0.082 RESID 18 (N): ----- -0.039 ----- 0.230 0.097 -0.422 RESID 19 (Y): ----- -0.056 ----- 2.168 0.466 0.357 RESID 20 (C): ----- 0.017 ----- ----- 5.996 -0.139 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 19 Average Difference: -0.200 +/- 0.266 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: 1.489 ppm Count: 15 Average Difference: 0.600 +/- 1.411 ppm DATA CS_STAT_INFO CB RMS: 3.797 ppm Count: 17 Average Difference: -0.866 +/- 3.811 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 19 Average Difference: -0.100 +/- 0.425 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.972 0.094 RESID 2 (I): CA 57.493 57.493 61.901 -4.408 RESID 2 (I): CB 31.268 31.268 38.523 -7.255 RESID 2 (I): H 8.541 8.541 8.258 0.283 RESID 3 (V): HA 3.731 3.731 3.554 0.177 RESID 3 (V): CA 64.772 64.772 66.652 -1.880 RESID 3 (V): CB 31.596 31.596 31.315 0.281 RESID 3 (V): H 8.164 8.164 8.092 0.072 RESID 4 (E): HA 4.291 4.291 4.024 0.267 RESID 4 (E): CA 57.076 57.076 59.240 -2.164 RESID 4 (E): CB 27.783 27.783 28.881 -1.098 RESID 4 (E): H 8.161 8.161 8.726 -0.565 RESID 5 (Q): HA 4.125 4.125 4.118 0.007 RESID 5 (Q): CA 58.583 58.583 58.577 0.006 RESID 5 (Q): CB 29.018 29.018 28.787 0.231 RESID 5 (Q): H 8.290 8.290 7.610 0.680 RESID 6 (C): HA 4.959 4.959 4.339 0.620 RESID 6 (C): H 8.369 8.369 8.179 0.190 RESID 7 (C): HA 4.873 4.873 4.303 0.570 RESID 7 (C): CB 38.817 38.817 26.686 12.131 RESID 7 (C): H 8.308 8.308 8.163 0.145 RESID 8 (T): HA 4.110 4.110 4.288 -0.178 RESID 8 (T): CA 64.398 64.398 64.175 0.223 RESID 8 (T): CB 68.493 68.493 69.490 -0.997 RESID 8 (T): H 8.233 8.233 8.140 0.093 RESID 9 (S): HA 4.816 4.816 4.681 0.135 RESID 9 (S): CA 55.989 55.989 56.866 -0.877 RESID 9 (S): CB 64.007 64.007 64.933 -0.926 RESID 9 (S): H 7.533 7.533 8.053 -0.520 RESID 10 (I): HA 4.378 4.378 4.151 0.227 RESID 10 (I): CA 59.891 59.891 60.765 -0.874 RESID 10 (I): CB 38.925 38.925 37.468 1.457 RESID 10 (I): H 7.876 7.876 8.307 -0.431 RESID 11 (C): HA 4.966 4.966 4.604 0.362 RESID 11 (C): H 9.710 9.710 8.668 1.042 RESID 12 (S): HA 4.635 4.635 4.696 -0.061 RESID 12 (S): CA 56.435 56.435 57.155 -0.720 RESID 12 (S): CB 65.596 65.596 64.543 1.053 RESID 12 (S): H 8.799 8.799 8.638 0.161 RESID 13 (L): HA 3.888 3.888 3.991 -0.103 RESID 13 (L): CA 58.229 58.229 57.843 0.386 RESID 13 (L): CB 41.147 41.147 40.790 0.357 RESID 13 (L): H 8.652 8.652 8.521 0.131 RESID 14 (Y): HA 4.193 4.193 4.071 0.122 RESID 14 (Y): CA 59.980 59.980 61.042 -1.062 RESID 14 (Y): CB 37.621 37.621 36.985 0.636 RESID 14 (Y): H 7.517 7.517 7.624 -0.107 RESID 15 (Q): HA 4.015 4.015 3.824 0.191 RESID 15 (Q): CA 58.462 58.462 58.621 -0.159 RESID 15 (Q): CB 28.947 28.947 28.514 0.433 RESID 15 (Q): H 7.581 7.581 7.547 0.034 RESID 16 (L): HA 4.205 4.205 3.522 0.683 RESID 16 (L): CA 58.035 58.035 57.487 0.548 RESID 16 (L): CB 41.867 41.867 41.841 0.026 RESID 16 (L): H 8.084 8.084 7.866 0.218 RESID 17 (E): HA 4.227 4.227 4.003 0.224 RESID 17 (E): CA 57.670 57.670 58.827 -1.157 RESID 17 (E): CB 28.976 28.976 28.790 0.187 RESID 17 (E): H 8.121 8.121 8.654 -0.533 RESID 18 (N): HA 4.520 4.520 4.543 -0.023 RESID 18 (N): CA 54.719 54.719 54.746 -0.027 RESID 18 (N): CB 38.379 38.379 38.329 0.050 RESID 18 (N): H 7.469 7.469 7.900 -0.431 RESID 19 (Y): HA 4.528 4.528 4.584 -0.056 RESID 19 (Y): CA 58.920 58.920 55.960 2.960 RESID 19 (Y): CB 38.272 38.272 37.451 0.821 RESID 19 (Y): H 7.928 7.928 7.420 0.508 RESID 20 (C): HA 4.967 4.967 4.572 0.395 RESID 20 (C): CB 35.810 35.810 27.878 7.932 RESID 20 (C): H 7.484 7.484 7.696 -0.212 N HA C CA CB H RESID 3 (V): ----- 0.177 ----- -1.880 0.281 0.072 RESID 4 (E): ----- 0.267 ----- -2.164 -1.098 -0.565 RESID 5 (Q): ----- 0.007 ----- 0.006 0.231 0.680 RESID 6 (C): ----- 0.620 ----- ----- ----- 0.190 RESID 7 (C): ----- 0.570 ----- ----- 12.131 0.145 RESID 8 (T): ----- -0.178 ----- 0.223 -0.997 0.093 RESID 9 (S): ----- 0.135 ----- -0.877 -0.926 -0.520 RESID 10 (I): ----- 0.227 ----- -0.874 1.457 -0.431 RESID 11 (C): ----- 0.362 ----- ----- ----- 1.042 RESID 12 (S): ----- -0.061 ----- -0.720 1.053 0.161 RESID 13 (L): ----- -0.103 ----- 0.386 0.357 0.131 RESID 14 (Y): ----- 0.122 ----- -1.062 0.636 -0.107 RESID 15 (Q): ----- 0.191 ----- -0.159 0.433 0.034 RESID 16 (L): ----- 0.683 ----- 0.548 0.026 0.218 RESID 17 (E): ----- 0.224 ----- -1.157 0.187 -0.533 RESID 18 (N): ----- -0.023 ----- -0.027 0.050 -0.431 RESID 19 (Y): ----- -0.056 ----- 2.960 0.821 0.508 RESID 20 (C): ----- 0.395 ----- ----- 7.932 -0.212 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 19 Average Difference: -0.192 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.662 ppm Count: 15 Average Difference: 0.614 +/- 1.599 ppm DATA CS_STAT_INFO CB RMS: 3.989 ppm Count: 17 Average Difference: -0.901 +/- 4.006 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 19 Average Difference: -0.040 +/- 0.430 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.969 0.097 RESID 2 (I): CA 57.493 57.493 62.905 -5.412 RESID 2 (I): CB 31.268 31.268 38.272 -7.004 RESID 2 (I): H 8.541 8.541 8.453 0.088 RESID 3 (V): HA 3.731 3.731 3.605 0.126 RESID 3 (V): CA 64.772 64.772 66.895 -2.123 RESID 3 (V): CB 31.596 31.596 31.390 0.206 RESID 3 (V): H 8.164 8.164 8.068 0.096 RESID 4 (E): HA 4.291 4.291 3.976 0.315 RESID 4 (E): CA 57.076 57.076 60.072 -2.996 RESID 4 (E): CB 27.783 27.783 29.324 -1.541 RESID 4 (E): H 8.161 8.161 8.502 -0.341 RESID 5 (Q): HA 4.125 4.125 4.061 0.064 RESID 5 (Q): CA 58.583 58.583 58.903 -0.320 RESID 5 (Q): CB 29.018 29.018 28.739 0.279 RESID 5 (Q): H 8.290 8.290 7.910 0.380 RESID 6 (C): HA 4.959 4.959 4.391 0.568 RESID 6 (C): H 8.369 8.369 8.204 0.165 RESID 7 (C): HA 4.873 4.873 4.275 0.598 RESID 7 (C): CB 38.817 38.817 26.590 12.227 RESID 7 (C): H 8.308 8.308 8.315 -0.007 RESID 8 (T): HA 4.110 4.110 4.224 -0.114 RESID 8 (T): CA 64.398 64.398 64.253 0.145 RESID 8 (T): CB 68.493 68.493 69.307 -0.814 RESID 8 (T): H 8.233 8.233 8.096 0.137 RESID 9 (S): HA 4.816 4.816 4.731 0.085 RESID 9 (S): CA 55.989 55.989 56.509 -0.520 RESID 9 (S): CB 64.007 64.007 64.851 -0.844 RESID 9 (S): H 7.533 7.533 7.788 -0.255 RESID 10 (I): HA 4.378 4.378 4.240 0.138 RESID 10 (I): CA 59.891 59.891 60.201 -0.310 RESID 10 (I): CB 38.925 38.925 39.235 -0.310 RESID 10 (I): H 7.876 7.876 8.310 -0.434 RESID 11 (C): HA 4.966 4.966 4.814 0.152 RESID 11 (C): H 9.710 9.710 8.833 0.877 RESID 12 (S): HA 4.635 4.635 4.525 0.110 RESID 12 (S): CA 56.435 56.435 57.359 -0.924 RESID 12 (S): CB 65.596 65.596 64.184 1.412 RESID 12 (S): H 8.799 8.799 9.086 -0.287 RESID 13 (L): HA 3.888 3.888 3.877 0.011 RESID 13 (L): CA 58.229 58.229 58.135 0.095 RESID 13 (L): CB 41.147 41.147 40.256 0.891 RESID 13 (L): H 8.652 8.652 8.379 0.273 RESID 14 (Y): HA 4.193 4.193 4.659 -0.466 RESID 14 (Y): CA 59.980 59.980 60.278 -0.298 RESID 14 (Y): CB 37.621 37.621 36.523 1.098 RESID 14 (Y): H 7.517 7.517 7.085 0.432 RESID 15 (Q): HA 4.015 4.015 3.922 0.093 RESID 15 (Q): CA 58.462 58.462 58.746 -0.284 RESID 15 (Q): CB 28.947 28.947 28.129 0.818 RESID 15 (Q): H 7.581 7.581 8.183 -0.602 RESID 16 (L): HA 4.205 4.205 3.583 0.622 RESID 16 (L): CA 58.035 58.035 57.365 0.670 RESID 16 (L): CB 41.867 41.867 41.751 0.116 RESID 16 (L): H 8.084 8.084 7.988 0.096 RESID 17 (E): HA 4.227 4.227 4.001 0.226 RESID 17 (E): CA 57.670 57.670 59.160 -1.490 RESID 17 (E): CB 28.976 28.976 29.313 -0.337 RESID 17 (E): H 8.121 8.121 8.478 -0.357 RESID 18 (N): HA 4.520 4.520 4.517 0.003 RESID 18 (N): CA 54.719 54.719 54.919 -0.200 RESID 18 (N): CB 38.379 38.379 38.153 0.226 RESID 18 (N): H 7.469 7.469 7.960 -0.491 RESID 19 (Y): HA 4.528 4.528 4.550 -0.022 RESID 19 (Y): CA 58.920 58.920 56.940 1.980 RESID 19 (Y): CB 38.272 38.272 37.952 0.320 RESID 19 (Y): H 7.928 7.928 7.389 0.539 RESID 20 (C): HA 4.967 4.967 4.692 0.275 RESID 20 (C): CB 35.810 35.810 28.311 7.500 RESID 20 (C): H 7.484 7.484 7.667 -0.183 N HA C CA CB H RESID 3 (V): ----- 0.126 ----- -2.123 0.206 0.096 RESID 4 (E): ----- 0.315 ----- -2.996 -1.541 -0.341 RESID 5 (Q): ----- 0.064 ----- -0.320 0.279 0.380 RESID 6 (C): ----- 0.568 ----- ----- ----- 0.165 RESID 7 (C): ----- 0.598 ----- ----- 12.227 -0.007 RESID 8 (T): ----- -0.114 ----- 0.145 -0.814 0.137 RESID 9 (S): ----- 0.085 ----- -0.520 -0.844 -0.255 RESID 10 (I): ----- 0.138 ----- -0.310 -0.310 -0.434 RESID 11 (C): ----- 0.152 ----- ----- ----- 0.877 RESID 12 (S): ----- 0.110 ----- -0.924 1.412 -0.287 RESID 13 (L): ----- 0.011 ----- 0.095 0.891 0.273 RESID 14 (Y): ----- -0.466 ----- -0.298 1.098 0.432 RESID 15 (Q): ----- 0.093 ----- -0.284 0.818 -0.602 RESID 16 (L): ----- 0.622 ----- 0.670 0.116 0.096 RESID 17 (E): ----- 0.226 ----- -1.490 -0.337 -0.357 RESID 18 (N): ----- 0.003 ----- -0.200 0.226 -0.491 RESID 19 (Y): ----- -0.022 ----- 1.980 0.320 0.539 RESID 20 (C): ----- 0.275 ----- ----- 7.500 -0.183 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 19 Average Difference: -0.152 +/- 0.257 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: 1.843 ppm Count: 15 Average Difference: 0.799 +/- 1.718 ppm DATA CS_STAT_INFO CB RMS: 3.939 ppm Count: 17 Average Difference: -0.838 +/- 3.967 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 19 Average Difference: -0.007 +/- 0.391 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.875 0.191 RESID 2 (I): CA 57.493 57.493 61.920 -4.427 RESID 2 (I): CB 31.268 31.268 38.286 -7.018 RESID 2 (I): H 8.541 8.541 8.373 0.168 RESID 3 (V): HA 3.731 3.731 3.519 0.212 RESID 3 (V): CA 64.772 64.772 66.502 -1.730 RESID 3 (V): CB 31.596 31.596 31.435 0.161 RESID 3 (V): H 8.164 8.164 8.082 0.082 RESID 4 (E): HA 4.291 4.291 3.991 0.300 RESID 4 (E): CA 57.076 57.076 59.739 -2.663 RESID 4 (E): CB 27.783 27.783 29.363 -1.580 RESID 4 (E): H 8.161 8.161 7.731 0.430 RESID 5 (Q): HA 4.125 4.125 4.082 0.043 RESID 5 (Q): CA 58.583 58.583 58.745 -0.162 RESID 5 (Q): CB 29.018 29.018 28.543 0.475 RESID 5 (Q): H 8.290 8.290 7.559 0.731 RESID 6 (C): HA 4.959 4.959 4.370 0.589 RESID 6 (C): H 8.369 8.369 8.326 0.043 RESID 7 (C): HA 4.873 4.873 4.345 0.528 RESID 7 (C): CB 38.817 38.817 26.933 11.884 RESID 7 (C): H 8.308 8.308 7.943 0.365 RESID 8 (T): HA 4.110 4.110 4.297 -0.187 RESID 8 (T): CA 64.398 64.398 63.402 0.996 RESID 8 (T): CB 68.493 68.493 69.227 -0.734 RESID 8 (T): H 8.233 8.233 8.158 0.075 RESID 9 (S): HA 4.816 4.816 4.703 0.113 RESID 9 (S): CA 55.989 55.989 56.851 -0.862 RESID 9 (S): CB 64.007 64.007 65.052 -1.045 RESID 9 (S): H 7.533 7.533 7.951 -0.418 RESID 10 (I): HA 4.378 4.378 4.155 0.223 RESID 10 (I): CA 59.891 59.891 60.761 -0.871 RESID 10 (I): CB 38.925 38.925 37.191 1.734 RESID 10 (I): H 7.876 7.876 8.312 -0.436 RESID 11 (C): HA 4.966 4.966 4.602 0.364 RESID 11 (C): H 9.710 9.710 8.651 1.059 RESID 12 (S): HA 4.635 4.635 4.588 0.048 RESID 12 (S): CA 56.435 56.435 56.714 -0.279 RESID 12 (S): CB 65.596 65.596 64.452 1.144 RESID 12 (S): H 8.799 8.799 8.579 0.220 RESID 13 (L): HA 3.888 3.888 3.817 0.071 RESID 13 (L): CA 58.229 58.229 58.208 0.021 RESID 13 (L): CB 41.147 41.147 41.378 -0.231 RESID 13 (L): H 8.652 8.652 8.572 0.081 RESID 14 (Y): HA 4.193 4.193 4.187 0.006 RESID 14 (Y): CA 59.980 59.980 60.207 -0.227 RESID 14 (Y): CB 37.621 37.621 37.050 0.571 RESID 14 (Y): H 7.517 7.517 7.441 0.076 RESID 15 (Q): HA 4.015 4.015 3.890 0.125 RESID 15 (Q): CA 58.462 58.462 58.708 -0.246 RESID 15 (Q): CB 28.947 28.947 28.652 0.295 RESID 15 (Q): H 7.581 7.581 7.480 0.101 RESID 16 (L): HA 4.205 4.205 3.427 0.778 RESID 16 (L): CA 58.035 58.035 57.537 0.498 RESID 16 (L): CB 41.867 41.867 41.854 0.013 RESID 16 (L): H 8.084 8.084 8.086 -0.002 RESID 17 (E): HA 4.227 4.227 4.048 0.179 RESID 17 (E): CA 57.670 57.670 58.372 -0.702 RESID 17 (E): CB 28.976 28.976 28.827 0.149 RESID 17 (E): H 8.121 8.121 8.304 -0.183 RESID 18 (N): HA 4.520 4.520 4.530 -0.010 RESID 18 (N): CA 54.719 54.719 54.974 -0.254 RESID 18 (N): CB 38.379 38.379 38.493 -0.114 RESID 18 (N): H 7.469 7.469 7.681 -0.212 RESID 19 (Y): HA 4.528 4.528 4.533 -0.005 RESID 19 (Y): CA 58.920 58.920 57.192 1.728 RESID 19 (Y): CB 38.272 38.272 38.002 0.270 RESID 19 (Y): H 7.928 7.928 7.289 0.639 RESID 20 (C): HA 4.967 4.967 4.905 0.062 RESID 20 (C): CB 35.810 35.810 30.286 5.524 RESID 20 (C): H 7.484 7.484 7.642 -0.158 N HA C CA CB H RESID 3 (V): ----- 0.212 ----- -1.730 0.161 0.082 RESID 4 (E): ----- 0.300 ----- -2.663 -1.580 0.430 RESID 5 (Q): ----- 0.043 ----- -0.162 0.475 0.731 RESID 6 (C): ----- 0.589 ----- ----- ----- 0.043 RESID 7 (C): ----- 0.528 ----- ----- 11.884 0.365 RESID 8 (T): ----- -0.187 ----- 0.996 -0.734 0.075 RESID 9 (S): ----- 0.113 ----- -0.862 -1.045 -0.418 RESID 10 (I): ----- 0.223 ----- -0.871 1.734 -0.436 RESID 11 (C): ----- 0.364 ----- ----- ----- 1.059 RESID 12 (S): ----- 0.048 ----- -0.279 1.144 0.220 RESID 13 (L): ----- 0.071 ----- 0.021 -0.231 0.081 RESID 14 (Y): ----- 0.006 ----- -0.227 0.571 0.076 RESID 15 (Q): ----- 0.125 ----- -0.246 0.295 0.101 RESID 16 (L): ----- 0.778 ----- 0.498 0.013 -0.002 RESID 17 (E): ----- 0.179 ----- -0.702 0.149 -0.183 RESID 18 (N): ----- -0.010 ----- -0.254 -0.114 -0.212 RESID 19 (Y): ----- -0.005 ----- 1.728 0.270 0.639 RESID 20 (C): ----- 0.062 ----- ----- 5.524 -0.158 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 19 Average Difference: -0.191 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.553 ppm Count: 15 Average Difference: 0.612 +/- 1.478 ppm DATA CS_STAT_INFO CB RMS: 3.680 ppm Count: 17 Average Difference: -0.676 +/- 3.729 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 19 Average Difference: -0.140 +/- 0.379 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.874 0.192 RESID 2 (I): CA 57.493 57.493 62.746 -5.253 RESID 2 (I): CB 31.268 31.268 38.362 -7.094 RESID 2 (I): H 8.541 8.541 8.210 0.331 RESID 3 (V): HA 3.731 3.731 3.623 0.108 RESID 3 (V): CA 64.772 64.772 66.671 -1.899 RESID 3 (V): CB 31.596 31.596 31.392 0.204 RESID 3 (V): H 8.164 8.164 8.013 0.151 RESID 4 (E): HA 4.291 4.291 4.010 0.281 RESID 4 (E): CA 57.076 57.076 59.772 -2.696 RESID 4 (E): CB 27.783 27.783 29.315 -1.532 RESID 4 (E): H 8.161 8.161 8.453 -0.292 RESID 5 (Q): HA 4.125 4.125 4.147 -0.022 RESID 5 (Q): CA 58.583 58.583 58.568 0.015 RESID 5 (Q): CB 29.018 29.018 28.410 0.608 RESID 5 (Q): H 8.290 8.290 8.474 -0.184 RESID 6 (C): HA 4.959 4.959 4.452 0.507 RESID 6 (C): H 8.369 8.369 8.046 0.323 RESID 7 (C): HA 4.873 4.873 4.308 0.565 RESID 7 (C): CB 38.817 38.817 26.716 12.101 RESID 7 (C): H 8.308 8.308 8.257 0.051 RESID 8 (T): HA 4.110 4.110 4.193 -0.083 RESID 8 (T): CA 64.398 64.398 64.049 0.349 RESID 8 (T): CB 68.493 68.493 69.109 -0.616 RESID 8 (T): H 8.233 8.233 8.247 -0.014 RESID 9 (S): HA 4.816 4.816 4.758 0.058 RESID 9 (S): CA 55.989 55.989 56.717 -0.728 RESID 9 (S): CB 64.007 64.007 64.866 -0.859 RESID 9 (S): H 7.533 7.533 7.858 -0.325 RESID 10 (I): HA 4.378 4.378 4.279 0.099 RESID 10 (I): CA 59.891 59.891 60.109 -0.219 RESID 10 (I): CB 38.925 38.925 39.127 -0.202 RESID 10 (I): H 7.876 7.876 8.374 -0.498 RESID 11 (C): HA 4.966 4.966 4.606 0.360 RESID 11 (C): H 9.710 9.710 8.880 0.830 RESID 12 (S): HA 4.635 4.635 4.598 0.037 RESID 12 (S): CA 56.435 56.435 57.204 -0.769 RESID 12 (S): CB 65.596 65.596 64.501 1.095 RESID 12 (S): H 8.799 8.799 8.674 0.125 RESID 13 (L): HA 3.888 3.888 3.820 0.068 RESID 13 (L): CA 58.229 58.229 58.213 0.016 RESID 13 (L): CB 41.147 41.147 40.951 0.196 RESID 13 (L): H 8.652 8.652 8.416 0.236 RESID 14 (Y): HA 4.193 4.193 4.139 0.054 RESID 14 (Y): CA 59.980 59.980 60.562 -0.582 RESID 14 (Y): CB 37.621 37.621 36.974 0.647 RESID 14 (Y): H 7.517 7.517 7.136 0.381 RESID 15 (Q): HA 4.015 4.015 3.902 0.113 RESID 15 (Q): CA 58.462 58.462 58.402 0.060 RESID 15 (Q): CB 28.947 28.947 28.464 0.483 RESID 15 (Q): H 7.581 7.581 7.640 -0.059 RESID 16 (L): HA 4.205 4.205 3.648 0.557 RESID 16 (L): CA 58.035 58.035 57.592 0.443 RESID 16 (L): CB 41.867 41.867 41.654 0.213 RESID 16 (L): H 8.084 8.084 7.982 0.102 RESID 17 (E): HA 4.227 4.227 4.035 0.192 RESID 17 (E): CA 57.670 57.670 59.122 -1.452 RESID 17 (E): CB 28.976 28.976 28.986 -0.010 RESID 17 (E): H 8.121 8.121 8.172 -0.051 RESID 18 (N): HA 4.520 4.520 4.519 0.001 RESID 18 (N): CA 54.719 54.719 54.854 -0.135 RESID 18 (N): CB 38.379 38.379 38.280 0.099 RESID 18 (N): H 7.469 7.469 7.812 -0.343 RESID 19 (Y): HA 4.528 4.528 4.555 -0.027 RESID 19 (Y): CA 58.920 58.920 57.035 1.885 RESID 19 (Y): CB 38.272 38.272 37.632 0.640 RESID 19 (Y): H 7.928 7.928 7.540 0.388 RESID 20 (C): HA 4.967 4.967 4.851 0.116 RESID 20 (C): CB 35.810 35.810 30.224 5.586 RESID 20 (C): H 7.484 7.484 7.532 -0.048 N HA C CA CB H RESID 3 (V): ----- 0.108 ----- -1.899 0.204 0.151 RESID 4 (E): ----- 0.281 ----- -2.696 -1.532 -0.292 RESID 5 (Q): ----- -0.022 ----- 0.015 0.608 -0.184 RESID 6 (C): ----- 0.507 ----- ----- ----- 0.323 RESID 7 (C): ----- 0.565 ----- ----- 12.101 0.051 RESID 8 (T): ----- -0.083 ----- 0.349 -0.616 -0.014 RESID 9 (S): ----- 0.058 ----- -0.728 -0.859 -0.325 RESID 10 (I): ----- 0.099 ----- -0.219 -0.202 -0.498 RESID 11 (C): ----- 0.360 ----- ----- ----- 0.830 RESID 12 (S): ----- 0.037 ----- -0.769 1.095 0.125 RESID 13 (L): ----- 0.068 ----- 0.016 0.196 0.236 RESID 14 (Y): ----- 0.054 ----- -0.582 0.647 0.381 RESID 15 (Q): ----- 0.113 ----- 0.060 0.483 -0.059 RESID 16 (L): ----- 0.557 ----- 0.443 0.213 0.102 RESID 17 (E): ----- 0.192 ----- -1.452 -0.010 -0.051 RESID 18 (N): ----- 0.001 ----- -0.135 0.099 -0.343 RESID 19 (Y): ----- -0.027 ----- 1.885 0.640 0.388 RESID 20 (C): ----- 0.116 ----- ----- 5.586 -0.048 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 19 Average Difference: -0.167 +/- 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: 1.751 ppm Count: 15 Average Difference: 0.731 +/- 1.647 ppm DATA CS_STAT_INFO CB RMS: 3.712 ppm Count: 17 Average Difference: -0.680 +/- 3.761 ppm DATA CS_STAT_INFO HN RMS: 0.317 ppm Count: 19 Average Difference: -0.058 +/- 0.320 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.820 0.246 RESID 2 (I): CA 57.493 57.493 61.848 -4.355 RESID 2 (I): CB 31.268 31.268 38.278 -7.010 RESID 2 (I): H 8.541 8.541 8.426 0.115 RESID 3 (V): HA 3.731 3.731 3.661 0.070 RESID 3 (V): CA 64.772 64.772 66.354 -1.582 RESID 3 (V): CB 31.596 31.596 31.093 0.503 RESID 3 (V): H 8.164 8.164 7.879 0.285 RESID 4 (E): HA 4.291 4.291 3.997 0.294 RESID 4 (E): CA 57.076 57.076 59.112 -2.036 RESID 4 (E): CB 27.783 27.783 28.814 -1.032 RESID 4 (E): H 8.161 8.161 8.379 -0.218 RESID 5 (Q): HA 4.125 4.125 4.034 0.091 RESID 5 (Q): CA 58.583 58.583 59.172 -0.590 RESID 5 (Q): CB 29.018 29.018 28.925 0.093 RESID 5 (Q): H 8.290 8.290 7.673 0.617 RESID 6 (C): HA 4.959 4.959 4.445 0.514 RESID 6 (C): H 8.369 8.369 8.179 0.190 RESID 7 (C): HA 4.873 4.873 4.347 0.526 RESID 7 (C): CB 38.817 38.817 26.878 11.939 RESID 7 (C): H 8.308 8.308 7.886 0.422 RESID 8 (T): HA 4.110 4.110 4.254 -0.144 RESID 8 (T): CA 64.398 64.398 64.231 0.167 RESID 8 (T): CB 68.493 68.493 69.544 -1.051 RESID 8 (T): H 8.233 8.233 8.191 0.042 RESID 9 (S): HA 4.816 4.816 4.645 0.171 RESID 9 (S): CA 55.989 55.989 57.377 -1.388 RESID 9 (S): CB 64.007 64.007 65.406 -1.399 RESID 9 (S): H 7.533 7.533 7.861 -0.328 RESID 10 (I): HA 4.378 4.378 4.096 0.282 RESID 10 (I): CA 59.891 59.891 60.778 -0.887 RESID 10 (I): CB 38.925 38.925 36.730 2.195 RESID 10 (I): H 7.876 7.876 8.238 -0.362 RESID 11 (C): HA 4.966 4.966 4.679 0.287 RESID 11 (C): H 9.710 9.710 8.696 1.014 RESID 12 (S): HA 4.635 4.635 4.664 -0.029 RESID 12 (S): CA 56.435 56.435 56.923 -0.488 RESID 12 (S): CB 65.596 65.596 65.464 0.132 RESID 12 (S): H 8.799 8.799 8.143 0.656 RESID 13 (L): HA 3.888 3.888 3.732 0.156 RESID 13 (L): CA 58.229 58.229 58.041 0.188 RESID 13 (L): CB 41.147 41.147 41.011 0.136 RESID 13 (L): H 8.652 8.652 8.506 0.146 RESID 14 (Y): HA 4.193 4.193 4.105 0.088 RESID 14 (Y): CA 59.980 59.980 60.217 -0.237 RESID 14 (Y): CB 37.621 37.621 36.407 1.214 RESID 14 (Y): H 7.517 7.517 7.064 0.453 RESID 15 (Q): HA 4.015 4.015 3.889 0.126 RESID 15 (Q): CA 58.462 58.462 58.635 -0.173 RESID 15 (Q): CB 28.947 28.947 27.991 0.956 RESID 15 (Q): H 7.581 7.581 7.551 0.030 RESID 16 (L): HA 4.205 4.205 3.626 0.579 RESID 16 (L): CA 58.035 58.035 57.679 0.356 RESID 16 (L): CB 41.867 41.867 41.618 0.249 RESID 16 (L): H 8.084 8.084 8.175 -0.091 RESID 17 (E): HA 4.227 4.227 4.006 0.221 RESID 17 (E): CA 57.670 57.670 59.238 -1.568 RESID 17 (E): CB 28.976 28.976 29.028 -0.052 RESID 17 (E): H 8.121 8.121 8.454 -0.333 RESID 18 (N): HA 4.520 4.520 4.530 -0.010 RESID 18 (N): CA 54.719 54.719 54.480 0.239 RESID 18 (N): CB 38.379 38.379 38.166 0.213 RESID 18 (N): H 7.469 7.469 7.949 -0.480 RESID 19 (Y): HA 4.528 4.528 4.553 -0.025 RESID 19 (Y): CA 58.920 58.920 57.231 1.689 RESID 19 (Y): CB 38.272 38.272 38.131 0.141 RESID 19 (Y): H 7.928 7.928 7.322 0.606 RESID 20 (C): HA 4.967 4.967 4.647 0.320 RESID 20 (C): CB 35.810 35.810 27.987 7.823 RESID 20 (C): H 7.484 7.484 7.660 -0.176 N HA C CA CB H RESID 3 (V): ----- 0.070 ----- -1.582 0.503 0.285 RESID 4 (E): ----- 0.294 ----- -2.036 -1.032 -0.218 RESID 5 (Q): ----- 0.091 ----- -0.590 0.093 0.617 RESID 6 (C): ----- 0.514 ----- ----- ----- 0.190 RESID 7 (C): ----- 0.526 ----- ----- 11.939 0.422 RESID 8 (T): ----- -0.144 ----- 0.167 -1.051 0.042 RESID 9 (S): ----- 0.171 ----- -1.388 -1.399 -0.328 RESID 10 (I): ----- 0.282 ----- -0.887 2.195 -0.362 RESID 11 (C): ----- 0.287 ----- ----- ----- 1.014 RESID 12 (S): ----- -0.029 ----- -0.488 0.132 0.656 RESID 13 (L): ----- 0.156 ----- 0.188 0.136 0.146 RESID 14 (Y): ----- 0.088 ----- -0.237 1.214 0.453 RESID 15 (Q): ----- 0.126 ----- -0.173 0.956 0.030 RESID 16 (L): ----- 0.579 ----- 0.356 0.249 -0.091 RESID 17 (E): ----- 0.221 ----- -1.568 -0.052 -0.333 RESID 18 (N): ----- -0.010 ----- 0.239 0.213 -0.480 RESID 19 (Y): ----- -0.025 ----- 1.689 0.141 0.606 RESID 20 (C): ----- 0.320 ----- ----- 7.823 -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: 0.276 ppm Count: 19 Average Difference: -0.198 +/- 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: 1.518 ppm Count: 15 Average Difference: 0.711 +/- 1.388 ppm DATA CS_STAT_INFO CB RMS: 3.945 ppm Count: 17 Average Difference: -0.885 +/- 3.963 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 19 Average Difference: -0.136 +/- 0.412 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.853 0.213 RESID 2 (I): CA 57.493 57.493 63.221 -5.728 RESID 2 (I): CB 31.268 31.268 38.117 -6.849 RESID 2 (I): H 8.541 8.541 8.228 0.313 RESID 3 (V): HA 3.731 3.731 3.656 0.075 RESID 3 (V): CA 64.772 64.772 66.481 -1.709 RESID 3 (V): CB 31.596 31.596 31.172 0.424 RESID 3 (V): H 8.164 8.164 7.963 0.201 RESID 4 (E): HA 4.291 4.291 3.984 0.307 RESID 4 (E): CA 57.076 57.076 59.582 -2.506 RESID 4 (E): CB 27.783 27.783 29.298 -1.515 RESID 4 (E): H 8.161 8.161 7.669 0.492 RESID 5 (Q): HA 4.125 4.125 4.138 -0.013 RESID 5 (Q): CA 58.583 58.583 58.731 -0.148 RESID 5 (Q): CB 29.018 29.018 28.906 0.112 RESID 5 (Q): H 8.290 8.290 7.911 0.379 RESID 6 (C): HA 4.959 4.959 4.560 0.399 RESID 6 (C): H 8.369 8.369 8.021 0.348 RESID 7 (C): HA 4.873 4.873 4.383 0.490 RESID 7 (C): CB 38.817 38.817 27.118 11.699 RESID 7 (C): H 8.308 8.308 8.157 0.151 RESID 8 (T): HA 4.110 4.110 4.293 -0.183 RESID 8 (T): CA 64.398 64.398 64.320 0.078 RESID 8 (T): CB 68.493 68.493 69.233 -0.740 RESID 8 (T): H 8.233 8.233 8.060 0.173 RESID 9 (S): HA 4.816 4.816 4.725 0.091 RESID 9 (S): CA 55.989 55.989 56.667 -0.678 RESID 9 (S): CB 64.007 64.007 65.197 -1.190 RESID 9 (S): H 7.533 7.533 7.484 0.049 RESID 10 (I): HA 4.378 4.378 4.237 0.141 RESID 10 (I): CA 59.891 59.891 60.363 -0.472 RESID 10 (I): CB 38.925 38.925 39.181 -0.256 RESID 10 (I): H 7.876 7.876 8.381 -0.505 RESID 11 (C): HA 4.966 4.966 4.922 0.044 RESID 11 (C): H 9.710 9.710 8.859 0.851 RESID 12 (S): HA 4.635 4.635 4.443 0.192 RESID 12 (S): CA 56.435 56.435 57.288 -0.853 RESID 12 (S): CB 65.596 65.596 63.903 1.693 RESID 12 (S): H 8.799 8.799 8.411 0.388 RESID 13 (L): HA 3.888 3.888 3.788 0.100 RESID 13 (L): CA 58.229 58.229 58.328 -0.099 RESID 13 (L): CB 41.147 41.147 40.771 0.376 RESID 13 (L): H 8.652 8.652 8.371 0.281 RESID 14 (Y): HA 4.193 4.193 4.187 0.006 RESID 14 (Y): CA 59.980 59.980 60.261 -0.281 RESID 14 (Y): CB 37.621 37.621 36.665 0.956 RESID 14 (Y): H 7.517 7.517 6.954 0.563 RESID 15 (Q): HA 4.015 4.015 3.878 0.137 RESID 15 (Q): CA 58.462 58.462 58.538 -0.076 RESID 15 (Q): CB 28.947 28.947 28.213 0.734 RESID 15 (Q): H 7.581 7.581 7.696 -0.115 RESID 16 (L): HA 4.205 4.205 3.605 0.600 RESID 16 (L): CA 58.035 58.035 57.588 0.447 RESID 16 (L): CB 41.867 41.867 41.758 0.109 RESID 16 (L): H 8.084 8.084 8.210 -0.126 RESID 17 (E): HA 4.227 4.227 4.054 0.173 RESID 17 (E): CA 57.670 57.670 58.763 -1.093 RESID 17 (E): CB 28.976 28.976 29.309 -0.333 RESID 17 (E): H 8.121 8.121 8.018 0.103 RESID 18 (N): HA 4.520 4.520 4.503 0.017 RESID 18 (N): CA 54.719 54.719 54.815 -0.096 RESID 18 (N): CB 38.379 38.379 38.142 0.237 RESID 18 (N): H 7.469 7.469 7.871 -0.402 RESID 19 (Y): HA 4.528 4.528 4.528 0.000 RESID 19 (Y): CA 58.920 58.920 57.275 1.645 RESID 19 (Y): CB 38.272 38.272 37.966 0.306 RESID 19 (Y): H 7.928 7.928 7.303 0.625 RESID 20 (C): HA 4.967 4.967 4.725 0.242 RESID 20 (C): CB 35.810 35.810 28.523 7.287 RESID 20 (C): H 7.484 7.484 7.621 -0.137 N HA C CA CB H RESID 3 (V): ----- 0.075 ----- -1.709 0.424 0.201 RESID 4 (E): ----- 0.307 ----- -2.506 -1.515 0.492 RESID 5 (Q): ----- -0.013 ----- -0.148 0.112 0.379 RESID 6 (C): ----- 0.399 ----- ----- ----- 0.348 RESID 7 (C): ----- 0.490 ----- ----- 11.699 0.151 RESID 8 (T): ----- -0.183 ----- 0.078 -0.740 0.173 RESID 9 (S): ----- 0.091 ----- -0.678 -1.190 0.049 RESID 10 (I): ----- 0.141 ----- -0.472 -0.256 -0.505 RESID 11 (C): ----- 0.044 ----- ----- ----- 0.851 RESID 12 (S): ----- 0.192 ----- -0.853 1.693 0.388 RESID 13 (L): ----- 0.100 ----- -0.099 0.376 0.281 RESID 14 (Y): ----- 0.006 ----- -0.281 0.956 0.563 RESID 15 (Q): ----- 0.137 ----- -0.076 0.734 -0.115 RESID 16 (L): ----- 0.600 ----- 0.447 0.109 -0.126 RESID 17 (E): ----- 0.173 ----- -1.093 -0.333 0.103 RESID 18 (N): ----- 0.017 ----- -0.096 0.237 -0.402 RESID 19 (Y): ----- 0.000 ----- 1.645 0.306 0.625 RESID 20 (C): ----- 0.242 ----- ----- 7.287 -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: 0.243 ppm Count: 19 Average Difference: -0.159 +/- 0.188 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: 1.782 ppm Count: 15 Average Difference: 0.771 +/- 1.663 ppm DATA CS_STAT_INFO CB RMS: 3.805 ppm Count: 17 Average Difference: -0.768 +/- 3.841 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 19 Average Difference: -0.191 +/- 0.345 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 4.072 -0.006 RESID 2 (I): CA 57.493 57.493 61.682 -4.189 RESID 2 (I): CB 31.268 31.268 38.449 -7.181 RESID 2 (I): H 8.541 8.541 8.422 0.119 RESID 3 (V): HA 3.731 3.731 3.632 0.099 RESID 3 (V): CA 64.772 64.772 66.691 -1.919 RESID 3 (V): CB 31.596 31.596 31.469 0.127 RESID 3 (V): H 8.164 8.164 7.971 0.193 RESID 4 (E): HA 4.291 4.291 3.984 0.307 RESID 4 (E): CA 57.076 57.076 59.382 -2.306 RESID 4 (E): CB 27.783 27.783 28.765 -0.982 RESID 4 (E): H 8.161 8.161 8.568 -0.407 RESID 5 (Q): HA 4.125 4.125 4.116 0.009 RESID 5 (Q): CA 58.583 58.583 59.311 -0.728 RESID 5 (Q): CB 29.018 29.018 28.662 0.356 RESID 5 (Q): H 8.290 8.290 7.657 0.633 RESID 6 (C): HA 4.959 4.959 4.274 0.685 RESID 6 (C): H 8.369 8.369 7.933 0.436 RESID 7 (C): HA 4.873 4.873 4.269 0.604 RESID 7 (C): CB 38.817 38.817 26.509 12.308 RESID 7 (C): H 8.308 8.308 8.061 0.247 RESID 8 (T): HA 4.110 4.110 4.318 -0.208 RESID 8 (T): CA 64.398 64.398 64.292 0.106 RESID 8 (T): CB 68.493 68.493 69.769 -1.276 RESID 8 (T): H 8.233 8.233 8.346 -0.113 RESID 9 (S): HA 4.816 4.816 4.669 0.147 RESID 9 (S): CA 55.989 55.989 57.244 -1.255 RESID 9 (S): CB 64.007 64.007 65.725 -1.718 RESID 9 (S): H 7.533 7.533 7.894 -0.361 RESID 10 (I): HA 4.378 4.378 4.152 0.226 RESID 10 (I): CA 59.891 59.891 60.645 -0.755 RESID 10 (I): CB 38.925 38.925 38.999 -0.074 RESID 10 (I): H 7.876 7.876 8.275 -0.399 RESID 11 (C): HA 4.966 4.966 4.589 0.377 RESID 11 (C): H 9.710 9.710 8.745 0.965 RESID 12 (S): HA 4.635 4.635 4.642 -0.007 RESID 12 (S): CA 56.435 56.435 57.452 -1.017 RESID 12 (S): CB 65.596 65.596 65.562 0.034 RESID 12 (S): H 8.799 8.799 8.138 0.661 RESID 13 (L): HA 3.888 3.888 3.750 0.138 RESID 13 (L): CA 58.229 58.229 58.183 0.046 RESID 13 (L): CB 41.147 41.147 40.866 0.281 RESID 13 (L): H 8.652 8.652 8.441 0.211 RESID 14 (Y): HA 4.193 4.193 4.038 0.155 RESID 14 (Y): CA 59.980 59.980 60.490 -0.510 RESID 14 (Y): CB 37.621 37.621 36.368 1.253 RESID 14 (Y): H 7.517 7.517 6.882 0.635 RESID 15 (Q): HA 4.015 4.015 3.929 0.086 RESID 15 (Q): CA 58.462 58.462 58.548 -0.086 RESID 15 (Q): CB 28.947 28.947 28.262 0.685 RESID 15 (Q): H 7.581 7.581 7.641 -0.060 RESID 16 (L): HA 4.205 4.205 3.195 1.010 RESID 16 (L): CA 58.035 58.035 57.315 0.720 RESID 16 (L): CB 41.867 41.867 41.579 0.288 RESID 16 (L): H 8.084 8.084 7.994 0.090 RESID 17 (E): HA 4.227 4.227 3.976 0.251 RESID 17 (E): CA 57.670 57.670 59.174 -1.504 RESID 17 (E): CB 28.976 28.976 29.364 -0.388 RESID 17 (E): H 8.121 8.121 8.258 -0.137 RESID 18 (N): HA 4.520 4.520 4.553 -0.033 RESID 18 (N): CA 54.719 54.719 54.806 -0.087 RESID 18 (N): CB 38.379 38.379 38.194 0.185 RESID 18 (N): H 7.469 7.469 7.855 -0.386 RESID 19 (Y): HA 4.528 4.528 4.502 0.026 RESID 19 (Y): CA 58.920 58.920 57.675 1.245 RESID 19 (Y): CB 38.272 38.272 38.075 0.197 RESID 19 (Y): H 7.928 7.928 7.425 0.503 RESID 20 (C): HA 4.967 4.967 4.800 0.167 RESID 20 (C): CB 35.810 35.810 28.925 6.885 RESID 20 (C): H 7.484 7.484 7.918 -0.434 N HA C CA CB H RESID 3 (V): ----- 0.099 ----- -1.919 0.127 0.193 RESID 4 (E): ----- 0.307 ----- -2.306 -0.982 -0.407 RESID 5 (Q): ----- 0.009 ----- -0.728 0.356 0.633 RESID 6 (C): ----- 0.685 ----- ----- ----- 0.436 RESID 7 (C): ----- 0.604 ----- ----- 12.308 0.247 RESID 8 (T): ----- -0.208 ----- 0.106 -1.276 -0.113 RESID 9 (S): ----- 0.147 ----- -1.255 -1.718 -0.361 RESID 10 (I): ----- 0.226 ----- -0.755 -0.074 -0.399 RESID 11 (C): ----- 0.377 ----- ----- ----- 0.965 RESID 12 (S): ----- -0.007 ----- -1.017 0.034 0.661 RESID 13 (L): ----- 0.138 ----- 0.046 0.281 0.211 RESID 14 (Y): ----- 0.155 ----- -0.510 1.253 0.635 RESID 15 (Q): ----- 0.086 ----- -0.086 0.685 -0.060 RESID 16 (L): ----- 1.010 ----- 0.720 0.288 0.090 RESID 17 (E): ----- 0.251 ----- -1.504 -0.388 -0.137 RESID 18 (N): ----- -0.033 ----- -0.087 0.185 -0.386 RESID 19 (Y): ----- 0.026 ----- 1.245 0.197 0.503 RESID 20 (C): ----- 0.167 ----- ----- 6.885 -0.434 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 19 Average Difference: -0.212 +/- 0.289 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: 1.525 ppm Count: 15 Average Difference: 0.816 +/- 1.333 ppm DATA CS_STAT_INFO CB RMS: 3.900 ppm Count: 17 Average Difference: -0.646 +/- 3.964 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 19 Average Difference: -0.126 +/- 0.429 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.890 0.176 RESID 2 (I): CA 57.493 57.493 62.887 -5.394 RESID 2 (I): CB 31.268 31.268 38.015 -6.747 RESID 2 (I): H 8.541 8.541 8.169 0.372 RESID 3 (V): HA 3.731 3.731 3.536 0.195 RESID 3 (V): CA 64.772 64.772 66.660 -1.888 RESID 3 (V): CB 31.596 31.596 31.103 0.493 RESID 3 (V): H 8.164 8.164 8.144 0.020 RESID 4 (E): HA 4.291 4.291 3.953 0.338 RESID 4 (E): CA 57.076 57.076 59.653 -2.577 RESID 4 (E): CB 27.783 27.783 29.259 -1.476 RESID 4 (E): H 8.161 8.161 7.734 0.427 RESID 5 (Q): HA 4.125 4.125 4.103 0.022 RESID 5 (Q): CA 58.583 58.583 58.738 -0.155 RESID 5 (Q): CB 29.018 29.018 28.797 0.221 RESID 5 (Q): H 8.290 8.290 7.698 0.592 RESID 6 (C): HA 4.959 4.959 4.353 0.606 RESID 6 (C): H 8.369 8.369 8.251 0.118 RESID 7 (C): HA 4.873 4.873 4.247 0.626 RESID 7 (C): CB 38.817 38.817 26.763 12.054 RESID 7 (C): H 8.308 8.308 8.040 0.268 RESID 8 (T): HA 4.110 4.110 4.198 -0.088 RESID 8 (T): CA 64.398 64.398 63.917 0.481 RESID 8 (T): CB 68.493 68.493 69.123 -0.630 RESID 8 (T): H 8.233 8.233 8.076 0.157 RESID 9 (S): HA 4.816 4.816 4.692 0.124 RESID 9 (S): CA 55.989 55.989 56.730 -0.741 RESID 9 (S): CB 64.007 64.007 64.955 -0.948 RESID 9 (S): H 7.533 7.533 7.734 -0.201 RESID 10 (I): HA 4.378 4.378 4.157 0.221 RESID 10 (I): CA 59.891 59.891 60.611 -0.721 RESID 10 (I): CB 38.925 38.925 36.944 1.982 RESID 10 (I): H 7.876 7.876 8.310 -0.434 RESID 11 (C): HA 4.966 4.966 4.930 0.036 RESID 11 (C): H 9.710 9.710 8.679 1.031 RESID 12 (S): HA 4.635 4.635 4.609 0.026 RESID 12 (S): CA 56.435 56.435 56.864 -0.429 RESID 12 (S): CB 65.596 65.596 64.550 1.046 RESID 12 (S): H 8.799 8.799 9.133 -0.334 RESID 13 (L): HA 3.888 3.888 3.770 0.118 RESID 13 (L): CA 58.229 58.229 58.510 -0.280 RESID 13 (L): CB 41.147 41.147 41.525 -0.378 RESID 13 (L): H 8.652 8.652 8.308 0.344 RESID 14 (Y): HA 4.193 4.193 4.244 -0.051 RESID 14 (Y): CA 59.980 59.980 60.718 -0.738 RESID 14 (Y): CB 37.621 37.621 36.607 1.014 RESID 14 (Y): H 7.517 7.517 6.901 0.616 RESID 15 (Q): HA 4.015 4.015 3.919 0.096 RESID 15 (Q): CA 58.462 58.462 58.711 -0.249 RESID 15 (Q): CB 28.947 28.947 28.096 0.851 RESID 15 (Q): H 7.581 7.581 8.104 -0.523 RESID 16 (L): HA 4.205 4.205 3.388 0.817 RESID 16 (L): CA 58.035 58.035 57.497 0.538 RESID 16 (L): CB 41.867 41.867 41.547 0.320 RESID 16 (L): H 8.084 8.084 8.121 -0.037 RESID 17 (E): HA 4.227 4.227 3.981 0.246 RESID 17 (E): CA 57.670 57.670 59.523 -1.853 RESID 17 (E): CB 28.976 28.976 29.160 -0.183 RESID 17 (E): H 8.121 8.121 8.146 -0.025 RESID 18 (N): HA 4.520 4.520 4.575 -0.055 RESID 18 (N): CA 54.719 54.719 54.643 0.076 RESID 18 (N): CB 38.379 38.379 38.371 0.008 RESID 18 (N): H 7.469 7.469 7.936 -0.467 RESID 19 (Y): HA 4.528 4.528 4.537 -0.009 RESID 19 (Y): CA 58.920 58.920 56.938 1.982 RESID 19 (Y): CB 38.272 38.272 37.752 0.520 RESID 19 (Y): H 7.928 7.928 7.498 0.430 RESID 20 (C): HA 4.967 4.967 4.750 0.217 RESID 20 (C): CB 35.810 35.810 29.612 6.198 RESID 20 (C): H 7.484 7.484 7.805 -0.321 N HA C CA CB H RESID 3 (V): ----- 0.195 ----- -1.888 0.493 0.020 RESID 4 (E): ----- 0.338 ----- -2.577 -1.476 0.427 RESID 5 (Q): ----- 0.022 ----- -0.155 0.221 0.592 RESID 6 (C): ----- 0.606 ----- ----- ----- 0.118 RESID 7 (C): ----- 0.626 ----- ----- 12.054 0.268 RESID 8 (T): ----- -0.088 ----- 0.481 -0.630 0.157 RESID 9 (S): ----- 0.124 ----- -0.741 -0.948 -0.201 RESID 10 (I): ----- 0.221 ----- -0.721 1.982 -0.434 RESID 11 (C): ----- 0.036 ----- ----- ----- 1.031 RESID 12 (S): ----- 0.026 ----- -0.429 1.046 -0.334 RESID 13 (L): ----- 0.118 ----- -0.280 -0.378 0.344 RESID 14 (Y): ----- -0.051 ----- -0.738 1.014 0.616 RESID 15 (Q): ----- 0.096 ----- -0.249 0.851 -0.523 RESID 16 (L): ----- 0.817 ----- 0.538 0.320 -0.037 RESID 17 (E): ----- 0.246 ----- -1.853 -0.183 -0.025 RESID 18 (N): ----- -0.055 ----- 0.076 0.008 -0.467 RESID 19 (Y): ----- -0.009 ----- 1.982 0.520 0.430 RESID 20 (C): ----- 0.217 ----- ----- 6.198 -0.321 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 19 Average Difference: -0.193 +/- 0.249 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: 1.810 ppm Count: 15 Average Difference: 0.797 +/- 1.682 ppm DATA CS_STAT_INFO CB RMS: 3.760 ppm Count: 17 Average Difference: -0.844 +/- 3.777 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 19 Average Difference: -0.107 +/- 0.425 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.903 0.163 RESID 2 (I): CA 57.493 57.493 62.832 -5.339 RESID 2 (I): CB 31.268 31.268 38.148 -6.880 RESID 2 (I): H 8.541 8.541 8.355 0.186 RESID 3 (V): HA 3.731 3.731 3.601 0.130 RESID 3 (V): CA 64.772 64.772 66.212 -1.440 RESID 3 (V): CB 31.596 31.596 31.058 0.538 RESID 3 (V): H 8.164 8.164 8.171 -0.007 RESID 4 (E): HA 4.291 4.291 3.951 0.340 RESID 4 (E): CA 57.076 57.076 59.813 -2.737 RESID 4 (E): CB 27.783 27.783 29.269 -1.486 RESID 4 (E): H 8.161 8.161 7.660 0.501 RESID 5 (Q): HA 4.125 4.125 4.033 0.092 RESID 5 (Q): CA 58.583 58.583 59.065 -0.481 RESID 5 (Q): CB 29.018 29.018 28.736 0.282 RESID 5 (Q): H 8.290 8.290 8.012 0.278 RESID 6 (C): HA 4.959 4.959 4.511 0.448 RESID 6 (C): H 8.369 8.369 8.076 0.293 RESID 7 (C): HA 4.873 4.873 4.410 0.463 RESID 7 (C): CB 38.817 38.817 26.953 11.864 RESID 7 (C): H 8.308 8.308 8.207 0.101 RESID 8 (T): HA 4.110 4.110 4.220 -0.110 RESID 8 (T): CA 64.398 64.398 64.247 0.151 RESID 8 (T): CB 68.493 68.493 69.354 -0.861 RESID 8 (T): H 8.233 8.233 8.132 0.101 RESID 9 (S): HA 4.816 4.816 4.696 0.120 RESID 9 (S): CA 55.989 55.989 56.704 -0.715 RESID 9 (S): CB 64.007 64.007 64.828 -0.821 RESID 9 (S): H 7.533 7.533 7.891 -0.358 RESID 10 (I): HA 4.378 4.378 4.183 0.195 RESID 10 (I): CA 59.891 59.891 60.764 -0.873 RESID 10 (I): CB 38.925 38.925 38.971 -0.047 RESID 10 (I): H 7.876 7.876 8.333 -0.457 RESID 11 (C): HA 4.966 4.966 5.026 -0.060 RESID 11 (C): H 9.710 9.710 8.689 1.021 RESID 12 (S): HA 4.635 4.635 4.451 0.184 RESID 12 (S): CA 56.435 56.435 57.356 -0.921 RESID 12 (S): CB 65.596 65.596 64.009 1.587 RESID 12 (S): H 8.799 8.799 8.611 0.188 RESID 13 (L): HA 3.888 3.888 3.794 0.094 RESID 13 (L): CA 58.229 58.229 58.518 -0.289 RESID 13 (L): CB 41.147 41.147 40.890 0.257 RESID 13 (L): H 8.652 8.652 8.406 0.246 RESID 14 (Y): HA 4.193 4.193 4.377 -0.184 RESID 14 (Y): CA 59.980 59.980 60.029 -0.049 RESID 14 (Y): CB 37.621 37.621 36.765 0.856 RESID 14 (Y): H 7.517 7.517 7.210 0.307 RESID 15 (Q): HA 4.015 4.015 3.862 0.153 RESID 15 (Q): CA 58.462 58.462 58.343 0.119 RESID 15 (Q): CB 28.947 28.947 28.435 0.512 RESID 15 (Q): H 7.581 7.581 7.491 0.090 RESID 16 (L): HA 4.205 4.205 3.594 0.611 RESID 16 (L): CA 58.035 58.035 57.604 0.431 RESID 16 (L): CB 41.867 41.867 41.727 0.140 RESID 16 (L): H 8.084 8.084 7.973 0.111 RESID 17 (E): HA 4.227 4.227 3.997 0.230 RESID 17 (E): CA 57.670 57.670 59.133 -1.463 RESID 17 (E): CB 28.976 28.976 29.314 -0.338 RESID 17 (E): H 8.121 8.121 8.445 -0.324 RESID 18 (N): HA 4.520 4.520 4.505 0.015 RESID 18 (N): CA 54.719 54.719 54.978 -0.259 RESID 18 (N): CB 38.379 38.379 38.331 0.048 RESID 18 (N): H 7.469 7.469 7.790 -0.321 RESID 19 (Y): HA 4.528 4.528 4.582 -0.054 RESID 19 (Y): CA 58.920 58.920 56.555 2.365 RESID 19 (Y): CB 38.272 38.272 37.983 0.289 RESID 19 (Y): H 7.928 7.928 7.240 0.688 RESID 20 (C): HA 4.967 4.967 4.551 0.416 RESID 20 (C): CB 35.810 35.810 27.930 7.880 RESID 20 (C): H 7.484 7.484 7.805 -0.321 N HA C CA CB H RESID 3 (V): ----- 0.130 ----- -1.440 0.538 -0.007 RESID 4 (E): ----- 0.340 ----- -2.737 -1.486 0.501 RESID 5 (Q): ----- 0.092 ----- -0.481 0.282 0.278 RESID 6 (C): ----- 0.448 ----- ----- ----- 0.293 RESID 7 (C): ----- 0.463 ----- ----- 11.864 0.101 RESID 8 (T): ----- -0.110 ----- 0.151 -0.861 0.101 RESID 9 (S): ----- 0.120 ----- -0.715 -0.821 -0.358 RESID 10 (I): ----- 0.195 ----- -0.873 -0.047 -0.457 RESID 11 (C): ----- -0.060 ----- ----- ----- 1.021 RESID 12 (S): ----- 0.184 ----- -0.921 1.587 0.188 RESID 13 (L): ----- 0.094 ----- -0.289 0.257 0.246 RESID 14 (Y): ----- -0.184 ----- -0.049 0.856 0.307 RESID 15 (Q): ----- 0.153 ----- 0.119 0.512 0.090 RESID 16 (L): ----- 0.611 ----- 0.431 0.140 0.111 RESID 17 (E): ----- 0.230 ----- -1.463 -0.338 -0.324 RESID 18 (N): ----- 0.015 ----- -0.259 0.048 -0.321 RESID 19 (Y): ----- -0.054 ----- 2.365 0.289 0.688 RESID 20 (C): ----- 0.416 ----- ----- 7.880 -0.321 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 19 Average Difference: -0.171 +/- 0.211 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: 1.799 ppm Count: 15 Average Difference: 0.767 +/- 1.684 ppm DATA CS_STAT_INFO CB RMS: 3.896 ppm Count: 17 Average Difference: -0.813 +/- 3.927 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 19 Average Difference: -0.122 +/- 0.377 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.930 0.136 RESID 2 (I): CA 57.493 57.493 62.480 -4.987 RESID 2 (I): CB 31.268 31.268 38.221 -6.953 RESID 2 (I): H 8.541 8.541 8.394 0.147 RESID 3 (V): HA 3.731 3.731 3.715 0.016 RESID 3 (V): CA 64.772 64.772 66.877 -2.106 RESID 3 (V): CB 31.596 31.596 31.003 0.593 RESID 3 (V): H 8.164 8.164 8.086 0.078 RESID 4 (E): HA 4.291 4.291 4.059 0.232 RESID 4 (E): CA 57.076 57.076 59.402 -2.326 RESID 4 (E): CB 27.783 27.783 28.654 -0.871 RESID 4 (E): H 8.161 8.161 8.623 -0.462 RESID 5 (Q): HA 4.125 4.125 4.103 0.022 RESID 5 (Q): CA 58.583 58.583 58.753 -0.170 RESID 5 (Q): CB 29.018 29.018 28.371 0.647 RESID 5 (Q): H 8.290 8.290 7.777 0.513 RESID 6 (C): HA 4.959 4.959 4.450 0.509 RESID 6 (C): H 8.369 8.369 8.235 0.134 RESID 7 (C): HA 4.873 4.873 4.406 0.467 RESID 7 (C): CB 38.817 38.817 26.898 11.919 RESID 7 (C): H 8.308 8.308 8.112 0.196 RESID 8 (T): HA 4.110 4.110 4.337 -0.227 RESID 8 (T): CA 64.398 64.398 63.455 0.944 RESID 8 (T): CB 68.493 68.493 69.115 -0.622 RESID 8 (T): H 8.233 8.233 8.204 0.029 RESID 9 (S): HA 4.816 4.816 4.692 0.124 RESID 9 (S): CA 55.989 55.989 56.893 -0.904 RESID 9 (S): CB 64.007 64.007 66.084 -2.077 RESID 9 (S): H 7.533 7.533 8.078 -0.545 RESID 10 (I): HA 4.378 4.378 4.151 0.227 RESID 10 (I): CA 59.891 59.891 60.910 -1.019 RESID 10 (I): CB 38.925 38.925 38.785 0.140 RESID 10 (I): H 7.876 7.876 8.289 -0.413 RESID 11 (C): HA 4.966 4.966 4.928 0.038 RESID 11 (C): H 9.710 9.710 8.743 0.967 RESID 12 (S): HA 4.635 4.635 4.521 0.114 RESID 12 (S): CA 56.435 56.435 57.253 -0.818 RESID 12 (S): CB 65.596 65.596 64.081 1.515 RESID 12 (S): H 8.799 8.799 9.004 -0.205 RESID 13 (L): HA 3.888 3.888 3.765 0.122 RESID 13 (L): CA 58.229 58.229 58.489 -0.260 RESID 13 (L): CB 41.147 41.147 40.875 0.272 RESID 13 (L): H 8.652 8.652 8.357 0.295 RESID 14 (Y): HA 4.193 4.193 4.102 0.091 RESID 14 (Y): CA 59.980 59.980 60.461 -0.481 RESID 14 (Y): CB 37.621 37.621 36.756 0.865 RESID 14 (Y): H 7.517 7.517 7.046 0.471 RESID 15 (Q): HA 4.015 4.015 3.922 0.093 RESID 15 (Q): CA 58.462 58.462 58.328 0.134 RESID 15 (Q): CB 28.947 28.947 28.414 0.533 RESID 15 (Q): H 7.581 7.581 7.438 0.143 RESID 16 (L): HA 4.205 4.205 3.360 0.845 RESID 16 (L): CA 58.035 58.035 57.247 0.788 RESID 16 (L): CB 41.867 41.867 41.444 0.423 RESID 16 (L): H 8.084 8.084 7.860 0.224 RESID 17 (E): HA 4.227 4.227 4.033 0.194 RESID 17 (E): CA 57.670 57.670 59.093 -1.423 RESID 17 (E): CB 28.976 28.976 29.008 -0.032 RESID 17 (E): H 8.121 8.121 8.070 0.051 RESID 18 (N): HA 4.520 4.520 4.596 -0.076 RESID 18 (N): CA 54.719 54.719 55.063 -0.344 RESID 18 (N): CB 38.379 38.379 38.207 0.172 RESID 18 (N): H 7.469 7.469 7.906 -0.437 RESID 19 (Y): HA 4.528 4.528 4.535 -0.007 RESID 19 (Y): CA 58.920 58.920 57.643 1.277 RESID 19 (Y): CB 38.272 38.272 37.644 0.628 RESID 19 (Y): H 7.928 7.928 7.666 0.262 RESID 20 (C): HA 4.967 4.967 4.964 0.003 RESID 20 (C): CB 35.810 35.810 30.193 5.617 RESID 20 (C): H 7.484 7.484 7.615 -0.131 N HA C CA CB H RESID 3 (V): ----- 0.016 ----- -2.106 0.593 0.078 RESID 4 (E): ----- 0.232 ----- -2.326 -0.871 -0.462 RESID 5 (Q): ----- 0.022 ----- -0.170 0.647 0.513 RESID 6 (C): ----- 0.509 ----- ----- ----- 0.134 RESID 7 (C): ----- 0.467 ----- ----- 11.919 0.196 RESID 8 (T): ----- -0.227 ----- 0.944 -0.622 0.029 RESID 9 (S): ----- 0.124 ----- -0.904 -2.077 -0.545 RESID 10 (I): ----- 0.227 ----- -1.019 0.140 -0.413 RESID 11 (C): ----- 0.038 ----- ----- ----- 0.967 RESID 12 (S): ----- 0.114 ----- -0.818 1.515 -0.205 RESID 13 (L): ----- 0.122 ----- -0.260 0.272 0.295 RESID 14 (Y): ----- 0.091 ----- -0.481 0.865 0.471 RESID 15 (Q): ----- 0.093 ----- 0.134 0.533 0.143 RESID 16 (L): ----- 0.845 ----- 0.788 0.423 0.224 RESID 17 (E): ----- 0.194 ----- -1.423 -0.032 0.051 RESID 18 (N): ----- -0.076 ----- -0.344 0.172 -0.437 RESID 19 (Y): ----- -0.007 ----- 1.277 0.628 0.262 RESID 20 (C): ----- 0.003 ----- ----- 5.617 -0.131 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 19 Average Difference: -0.154 +/- 0.238 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: 1.690 ppm Count: 15 Average Difference: 0.780 +/- 1.553 ppm DATA CS_STAT_INFO CB RMS: 3.696 ppm Count: 17 Average Difference: -0.751 +/- 3.730 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 19 Average Difference: -0.069 +/- 0.378 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.905 0.161 RESID 2 (I): CA 57.493 57.493 62.976 -5.483 RESID 2 (I): CB 31.268 31.268 38.110 -6.842 RESID 2 (I): H 8.541 8.541 8.251 0.290 RESID 3 (V): HA 3.731 3.731 3.542 0.189 RESID 3 (V): CA 64.772 64.772 66.830 -2.058 RESID 3 (V): CB 31.596 31.596 31.256 0.340 RESID 3 (V): H 8.164 8.164 8.090 0.074 RESID 4 (E): HA 4.291 4.291 3.975 0.316 RESID 4 (E): CA 57.076 57.076 59.740 -2.664 RESID 4 (E): CB 27.783 27.783 29.273 -1.490 RESID 4 (E): H 8.161 8.161 8.005 0.156 RESID 5 (Q): HA 4.125 4.125 4.101 0.024 RESID 5 (Q): CA 58.583 58.583 58.817 -0.234 RESID 5 (Q): CB 29.018 29.018 28.765 0.253 RESID 5 (Q): H 8.290 8.290 7.820 0.470 RESID 6 (C): HA 4.959 4.959 4.535 0.424 RESID 6 (C): H 8.369 8.369 7.927 0.442 RESID 7 (C): HA 4.873 4.873 4.363 0.510 RESID 7 (C): CB 38.817 38.817 26.718 12.098 RESID 7 (C): H 8.308 8.308 8.218 0.090 RESID 8 (T): HA 4.110 4.110 4.308 -0.198 RESID 8 (T): CA 64.398 64.398 63.712 0.686 RESID 8 (T): CB 68.493 68.493 69.313 -0.820 RESID 8 (T): H 8.233 8.233 8.202 0.031 RESID 9 (S): HA 4.816 4.816 4.705 0.111 RESID 9 (S): CA 55.989 55.989 56.505 -0.516 RESID 9 (S): CB 64.007 64.007 64.816 -0.809 RESID 9 (S): H 7.533 7.533 7.562 -0.029 RESID 10 (I): HA 4.378 4.378 4.163 0.215 RESID 10 (I): CA 59.891 59.891 60.733 -0.841 RESID 10 (I): CB 38.925 38.925 38.257 0.668 RESID 10 (I): H 7.876 7.876 8.395 -0.519 RESID 11 (C): HA 4.966 4.966 4.523 0.443 RESID 11 (C): H 9.710 9.710 8.711 0.999 RESID 12 (S): HA 4.635 4.635 4.446 0.189 RESID 12 (S): CA 56.435 56.435 57.362 -0.927 RESID 12 (S): CB 65.596 65.596 63.967 1.629 RESID 12 (S): H 8.799 8.799 8.412 0.387 RESID 13 (L): HA 3.888 3.888 3.836 0.052 RESID 13 (L): CA 58.229 58.229 58.427 -0.198 RESID 13 (L): CB 41.147 41.147 41.033 0.114 RESID 13 (L): H 8.652 8.652 8.248 0.404 RESID 14 (Y): HA 4.193 4.193 4.527 -0.334 RESID 14 (Y): CA 59.980 59.980 60.015 -0.035 RESID 14 (Y): CB 37.621 37.621 36.677 0.944 RESID 14 (Y): H 7.517 7.517 7.060 0.457 RESID 15 (Q): HA 4.015 4.015 3.983 0.032 RESID 15 (Q): CA 58.462 58.462 58.542 -0.080 RESID 15 (Q): CB 28.947 28.947 27.934 1.013 RESID 15 (Q): H 7.581 7.581 8.181 -0.600 RESID 16 (L): HA 4.205 4.205 3.817 0.388 RESID 16 (L): CA 58.035 58.035 57.467 0.568 RESID 16 (L): CB 41.867 41.867 41.750 0.117 RESID 16 (L): H 8.084 8.084 8.160 -0.076 RESID 17 (E): HA 4.227 4.227 4.081 0.146 RESID 17 (E): CA 57.670 57.670 58.915 -1.245 RESID 17 (E): CB 28.976 28.976 29.342 -0.366 RESID 17 (E): H 8.121 8.121 8.141 -0.020 RESID 18 (N): HA 4.520 4.520 4.557 -0.037 RESID 18 (N): CA 54.719 54.719 54.502 0.217 RESID 18 (N): CB 38.379 38.379 38.316 0.063 RESID 18 (N): H 7.469 7.469 7.656 -0.187 RESID 19 (Y): HA 4.528 4.528 4.519 0.009 RESID 19 (Y): CA 58.920 58.920 57.478 1.442 RESID 19 (Y): CB 38.272 38.272 38.355 -0.083 RESID 19 (Y): H 7.928 7.928 7.205 0.723 RESID 20 (C): HA 4.967 4.967 4.518 0.449 RESID 20 (C): CB 35.810 35.810 27.636 8.174 RESID 20 (C): H 7.484 7.484 7.589 -0.105 N HA C CA CB H RESID 3 (V): ----- 0.189 ----- -2.058 0.340 0.074 RESID 4 (E): ----- 0.316 ----- -2.664 -1.490 0.156 RESID 5 (Q): ----- 0.024 ----- -0.234 0.253 0.470 RESID 6 (C): ----- 0.424 ----- ----- ----- 0.442 RESID 7 (C): ----- 0.510 ----- ----- 12.098 0.090 RESID 8 (T): ----- -0.198 ----- 0.686 -0.820 0.031 RESID 9 (S): ----- 0.111 ----- -0.516 -0.809 -0.029 RESID 10 (I): ----- 0.215 ----- -0.841 0.668 -0.519 RESID 11 (C): ----- 0.443 ----- ----- ----- 0.999 RESID 12 (S): ----- 0.189 ----- -0.927 1.629 0.387 RESID 13 (L): ----- 0.052 ----- -0.198 0.114 0.404 RESID 14 (Y): ----- -0.334 ----- -0.035 0.944 0.457 RESID 15 (Q): ----- 0.032 ----- -0.080 1.013 -0.600 RESID 16 (L): ----- 0.388 ----- 0.568 0.117 -0.076 RESID 17 (E): ----- 0.146 ----- -1.245 -0.366 -0.020 RESID 18 (N): ----- -0.037 ----- 0.217 0.063 -0.187 RESID 19 (Y): ----- 0.009 ----- 1.442 -0.083 0.723 RESID 20 (C): ----- 0.449 ----- ----- 8.174 -0.105 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 19 Average Difference: -0.163 +/- 0.226 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: 1.785 ppm Count: 15 Average Difference: 0.758 +/- 1.673 ppm DATA CS_STAT_INFO CB RMS: 3.977 ppm Count: 17 Average Difference: -0.883 +/- 3.997 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 19 Average Difference: -0.157 +/- 0.394 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.897 0.169 RESID 2 (I): CA 57.493 57.493 62.855 -5.362 RESID 2 (I): CB 31.268 31.268 38.229 -6.961 RESID 2 (I): H 8.541 8.541 8.510 0.031 RESID 3 (V): HA 3.731 3.731 3.581 0.150 RESID 3 (V): CA 64.772 64.772 66.958 -2.186 RESID 3 (V): CB 31.596 31.596 31.366 0.230 RESID 3 (V): H 8.164 8.164 8.029 0.135 RESID 4 (E): HA 4.291 4.291 3.986 0.305 RESID 4 (E): CA 57.076 57.076 59.854 -2.778 RESID 4 (E): CB 27.783 27.783 29.298 -1.515 RESID 4 (E): H 8.161 8.161 8.387 -0.226 RESID 5 (Q): HA 4.125 4.125 4.051 0.074 RESID 5 (Q): CA 58.583 58.583 58.993 -0.410 RESID 5 (Q): CB 29.018 29.018 28.760 0.258 RESID 5 (Q): H 8.290 8.290 7.928 0.362 RESID 6 (C): HA 4.959 4.959 4.462 0.497 RESID 6 (C): H 8.369 8.369 8.186 0.183 RESID 7 (C): HA 4.873 4.873 4.415 0.458 RESID 7 (C): CB 38.817 38.817 26.864 11.953 RESID 7 (C): H 8.308 8.308 8.240 0.068 RESID 8 (T): HA 4.110 4.110 4.311 -0.201 RESID 8 (T): CA 64.398 64.398 63.692 0.706 RESID 8 (T): CB 68.493 68.493 69.355 -0.862 RESID 8 (T): H 8.233 8.233 8.140 0.093 RESID 9 (S): HA 4.816 4.816 4.743 0.073 RESID 9 (S): CA 55.989 55.989 56.624 -0.635 RESID 9 (S): CB 64.007 64.007 64.916 -0.909 RESID 9 (S): H 7.533 7.533 7.970 -0.436 RESID 10 (I): HA 4.378 4.378 4.257 0.121 RESID 10 (I): CA 59.891 59.891 60.309 -0.418 RESID 10 (I): CB 38.925 38.925 39.786 -0.861 RESID 10 (I): H 7.876 7.876 8.329 -0.453 RESID 11 (C): HA 4.966 4.966 4.638 0.328 RESID 11 (C): H 9.710 9.710 8.832 0.878 RESID 12 (S): HA 4.635 4.635 4.413 0.222 RESID 12 (S): CA 56.435 56.435 57.790 -1.355 RESID 12 (S): CB 65.596 65.596 63.811 1.785 RESID 12 (S): H 8.799 8.799 8.564 0.235 RESID 13 (L): HA 3.888 3.888 3.799 0.089 RESID 13 (L): CA 58.229 58.229 58.491 -0.262 RESID 13 (L): CB 41.147 41.147 40.903 0.244 RESID 13 (L): H 8.652 8.652 8.361 0.291 RESID 14 (Y): HA 4.193 4.193 4.172 0.021 RESID 14 (Y): CA 59.980 59.980 60.416 -0.436 RESID 14 (Y): CB 37.621 37.621 36.732 0.889 RESID 14 (Y): H 7.517 7.517 7.153 0.364 RESID 15 (Q): HA 4.015 4.015 3.960 0.055 RESID 15 (Q): CA 58.462 58.462 57.998 0.464 RESID 15 (Q): CB 28.947 28.947 28.016 0.931 RESID 15 (Q): H 7.581 7.581 7.465 0.116 RESID 16 (L): HA 4.205 4.205 3.635 0.570 RESID 16 (L): CA 58.035 58.035 57.174 0.861 RESID 16 (L): CB 41.867 41.867 41.672 0.195 RESID 16 (L): H 8.084 8.084 7.900 0.184 RESID 17 (E): HA 4.227 4.227 4.074 0.153 RESID 17 (E): CA 57.670 57.670 58.616 -0.946 RESID 17 (E): CB 28.976 28.976 29.123 -0.147 RESID 17 (E): H 8.121 8.121 7.881 0.240 RESID 18 (N): HA 4.520 4.520 4.568 -0.048 RESID 18 (N): CA 54.719 54.719 54.741 -0.022 RESID 18 (N): CB 38.379 38.379 38.556 -0.177 RESID 18 (N): H 7.469 7.469 7.810 -0.341 RESID 19 (Y): HA 4.528 4.528 4.516 0.012 RESID 19 (Y): CA 58.920 58.920 57.574 1.346 RESID 19 (Y): CB 38.272 38.272 38.553 -0.281 RESID 19 (Y): H 7.928 7.928 7.226 0.702 RESID 20 (C): HA 4.967 4.967 4.690 0.277 RESID 20 (C): CB 35.810 35.810 28.800 7.010 RESID 20 (C): H 7.484 7.484 7.717 -0.233 N HA C CA CB H RESID 3 (V): ----- 0.150 ----- -2.186 0.230 0.135 RESID 4 (E): ----- 0.305 ----- -2.778 -1.515 -0.226 RESID 5 (Q): ----- 0.074 ----- -0.410 0.258 0.362 RESID 6 (C): ----- 0.497 ----- ----- ----- 0.183 RESID 7 (C): ----- 0.458 ----- ----- 11.953 0.068 RESID 8 (T): ----- -0.201 ----- 0.706 -0.862 0.093 RESID 9 (S): ----- 0.073 ----- -0.635 -0.909 -0.436 RESID 10 (I): ----- 0.121 ----- -0.418 -0.861 -0.453 RESID 11 (C): ----- 0.328 ----- ----- ----- 0.878 RESID 12 (S): ----- 0.222 ----- -1.355 1.785 0.235 RESID 13 (L): ----- 0.089 ----- -0.262 0.244 0.291 RESID 14 (Y): ----- 0.021 ----- -0.436 0.889 0.364 RESID 15 (Q): ----- 0.055 ----- 0.464 0.931 0.116 RESID 16 (L): ----- 0.570 ----- 0.861 0.195 0.184 RESID 17 (E): ----- 0.153 ----- -0.946 -0.147 0.240 RESID 18 (N): ----- -0.048 ----- -0.022 -0.177 -0.341 RESID 19 (Y): ----- 0.012 ----- 1.346 -0.281 0.702 RESID 20 (C): ----- 0.277 ----- ----- 7.010 -0.233 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 19 Average Difference: -0.175 +/- 0.194 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: 1.794 ppm Count: 15 Average Difference: 0.762 +/- 1.680 ppm DATA CS_STAT_INFO CB RMS: 3.837 ppm Count: 17 Average Difference: -0.693 +/- 3.890 ppm DATA CS_STAT_INFO HN RMS: 0.359 ppm Count: 19 Average Difference: -0.115 +/- 0.350 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.886 0.180 RESID 2 (I): CA 57.493 57.493 62.417 -4.924 RESID 2 (I): CB 31.268 31.268 38.162 -6.894 RESID 2 (I): H 8.541 8.541 8.276 0.265 RESID 3 (V): HA 3.731 3.731 3.532 0.199 RESID 3 (V): CA 64.772 64.772 66.092 -1.320 RESID 3 (V): CB 31.596 31.596 31.484 0.112 RESID 3 (V): H 8.164 8.164 8.011 0.153 RESID 4 (E): HA 4.291 4.291 3.994 0.297 RESID 4 (E): CA 57.076 57.076 58.955 -1.879 RESID 4 (E): CB 27.783 27.783 28.786 -1.003 RESID 4 (E): H 8.161 8.161 7.903 0.258 RESID 5 (Q): HA 4.125 4.125 4.073 0.052 RESID 5 (Q): CA 58.583 58.583 58.754 -0.171 RESID 5 (Q): CB 29.018 29.018 28.758 0.260 RESID 5 (Q): H 8.290 8.290 7.673 0.617 RESID 6 (C): HA 4.959 4.959 4.476 0.483 RESID 6 (C): H 8.369 8.369 8.297 0.072 RESID 7 (C): HA 4.873 4.873 4.356 0.517 RESID 7 (C): CB 38.817 38.817 26.971 11.846 RESID 7 (C): H 8.308 8.308 7.461 0.847 RESID 8 (T): HA 4.110 4.110 4.311 -0.201 RESID 8 (T): CA 64.398 64.398 64.118 0.280 RESID 8 (T): CB 68.493 68.493 69.338 -0.845 RESID 8 (T): H 8.233 8.233 8.188 0.045 RESID 9 (S): HA 4.816 4.816 4.742 0.074 RESID 9 (S): CA 55.989 55.989 56.603 -0.615 RESID 9 (S): CB 64.007 64.007 65.106 -1.099 RESID 9 (S): H 7.533 7.533 7.773 -0.240 RESID 10 (I): HA 4.378 4.378 4.225 0.153 RESID 10 (I): CA 59.891 59.891 60.388 -0.497 RESID 10 (I): CB 38.925 38.925 39.143 -0.218 RESID 10 (I): H 7.876 7.876 8.396 -0.520 RESID 11 (C): HA 4.966 4.966 4.851 0.115 RESID 11 (C): H 9.710 9.710 8.887 0.823 RESID 12 (S): HA 4.635 4.635 4.309 0.326 RESID 12 (S): CA 56.435 56.435 58.250 -1.815 RESID 12 (S): CB 65.596 65.596 63.944 1.652 RESID 12 (S): H 8.799 8.799 8.820 -0.021 RESID 13 (L): HA 3.888 3.888 3.871 0.017 RESID 13 (L): CA 58.229 58.229 57.930 0.299 RESID 13 (L): CB 41.147 41.147 41.094 0.052 RESID 13 (L): H 8.652 8.652 8.337 0.315 RESID 14 (Y): HA 4.193 4.193 4.570 -0.377 RESID 14 (Y): CA 59.980 59.980 60.083 -0.103 RESID 14 (Y): CB 37.621 37.621 36.940 0.681 RESID 14 (Y): H 7.517 7.517 7.140 0.377 RESID 15 (Q): HA 4.015 4.015 3.804 0.211 RESID 15 (Q): CA 58.462 58.462 58.356 0.106 RESID 15 (Q): CB 28.947 28.947 28.370 0.577 RESID 15 (Q): H 7.581 7.581 7.525 0.056 RESID 16 (L): HA 4.205 4.205 3.713 0.492 RESID 16 (L): CA 58.035 58.035 57.890 0.145 RESID 16 (L): CB 41.867 41.867 41.669 0.198 RESID 16 (L): H 8.084 8.084 8.081 0.003 RESID 17 (E): HA 4.227 4.227 4.016 0.211 RESID 17 (E): CA 57.670 57.670 59.016 -1.345 RESID 17 (E): CB 28.976 28.976 29.416 -0.441 RESID 17 (E): H 8.121 8.121 8.002 0.119 RESID 18 (N): HA 4.520 4.520 4.548 -0.028 RESID 18 (N): CA 54.719 54.719 54.581 0.138 RESID 18 (N): CB 38.379 38.379 38.374 0.005 RESID 18 (N): H 7.469 7.469 7.881 -0.412 RESID 19 (Y): HA 4.528 4.528 4.462 0.066 RESID 19 (Y): CA 58.920 58.920 58.101 0.819 RESID 19 (Y): CB 38.272 38.272 38.103 0.169 RESID 19 (Y): H 7.928 7.928 7.171 0.757 RESID 20 (C): HA 4.967 4.967 4.586 0.381 RESID 20 (C): CB 35.810 35.810 28.470 7.340 RESID 20 (C): H 7.484 7.484 7.802 -0.318 N HA C CA CB H RESID 3 (V): ----- 0.199 ----- -1.320 0.112 0.153 RESID 4 (E): ----- 0.297 ----- -1.879 -1.003 0.258 RESID 5 (Q): ----- 0.052 ----- -0.171 0.260 0.617 RESID 6 (C): ----- 0.483 ----- ----- ----- 0.072 RESID 7 (C): ----- 0.517 ----- ----- 11.846 0.847 RESID 8 (T): ----- -0.201 ----- 0.280 -0.845 0.045 RESID 9 (S): ----- 0.074 ----- -0.615 -1.099 -0.240 RESID 10 (I): ----- 0.153 ----- -0.497 -0.218 -0.520 RESID 11 (C): ----- 0.115 ----- ----- ----- 0.823 RESID 12 (S): ----- 0.326 ----- -1.815 1.652 -0.021 RESID 13 (L): ----- 0.017 ----- 0.299 0.052 0.315 RESID 14 (Y): ----- -0.377 ----- -0.103 0.681 0.377 RESID 15 (Q): ----- 0.211 ----- 0.106 0.577 0.056 RESID 16 (L): ----- 0.492 ----- 0.145 0.198 0.003 RESID 17 (E): ----- 0.211 ----- -1.345 -0.441 0.119 RESID 18 (N): ----- -0.028 ----- 0.138 0.005 -0.412 RESID 19 (Y): ----- 0.066 ----- 0.819 0.169 0.757 RESID 20 (C): ----- 0.381 ----- ----- 7.340 -0.318 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 19 Average Difference: -0.167 +/- 0.229 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: 1.553 ppm Count: 15 Average Difference: 0.725 +/- 1.421 ppm DATA CS_STAT_INFO CB RMS: 3.824 ppm Count: 17 Average Difference: -0.729 +/- 3.869 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 19 Average Difference: -0.168 +/- 0.397 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.934 0.132 RESID 2 (I): CA 57.493 57.493 63.197 -5.704 RESID 2 (I): CB 31.268 31.268 38.177 -6.909 RESID 2 (I): H 8.541 8.541 8.293 0.248 RESID 3 (V): HA 3.731 3.731 3.630 0.101 RESID 3 (V): CA 64.772 64.772 66.542 -1.770 RESID 3 (V): CB 31.596 31.596 31.184 0.412 RESID 3 (V): H 8.164 8.164 8.154 0.010 RESID 4 (E): HA 4.291 4.291 4.006 0.285 RESID 4 (E): CA 57.076 57.076 59.664 -2.588 RESID 4 (E): CB 27.783 27.783 29.414 -1.631 RESID 4 (E): H 8.161 8.161 8.397 -0.236 RESID 5 (Q): HA 4.125 4.125 4.082 0.043 RESID 5 (Q): CA 58.583 58.583 58.798 -0.215 RESID 5 (Q): CB 29.018 29.018 28.553 0.465 RESID 5 (Q): H 8.290 8.290 8.054 0.236 RESID 6 (C): HA 4.959 4.959 4.461 0.498 RESID 6 (C): H 8.369 8.369 8.157 0.212 RESID 7 (C): HA 4.873 4.873 4.335 0.538 RESID 7 (C): CB 38.817 38.817 26.710 12.107 RESID 7 (C): H 8.308 8.308 8.157 0.151 RESID 8 (T): HA 4.110 4.110 4.387 -0.277 RESID 8 (T): CA 64.398 64.398 63.437 0.961 RESID 8 (T): CB 68.493 68.493 69.021 -0.528 RESID 8 (T): H 8.233 8.233 8.158 0.075 RESID 9 (S): HA 4.816 4.816 4.722 0.094 RESID 9 (S): CA 55.989 55.989 57.014 -1.025 RESID 9 (S): CB 64.007 64.007 65.741 -1.734 RESID 9 (S): H 7.533 7.533 7.914 -0.381 RESID 10 (I): HA 4.378 4.378 4.265 0.113 RESID 10 (I): CA 59.891 59.891 60.579 -0.688 RESID 10 (I): CB 38.925 38.925 38.839 0.086 RESID 10 (I): H 7.876 7.876 8.268 -0.392 RESID 11 (C): HA 4.966 4.966 4.653 0.313 RESID 11 (C): H 9.710 9.710 8.732 0.978 RESID 12 (S): HA 4.635 4.635 4.609 0.026 RESID 12 (S): CA 56.435 56.435 57.307 -0.872 RESID 12 (S): CB 65.596 65.596 64.764 0.832 RESID 12 (S): H 8.799 8.799 8.053 0.746 RESID 13 (L): HA 3.888 3.888 3.823 0.065 RESID 13 (L): CA 58.229 58.229 58.086 0.143 RESID 13 (L): CB 41.147 41.147 41.029 0.118 RESID 13 (L): H 8.652 8.652 8.501 0.151 RESID 14 (Y): HA 4.193 4.193 4.221 -0.028 RESID 14 (Y): CA 59.980 59.980 60.702 -0.722 RESID 14 (Y): CB 37.621 37.621 36.537 1.084 RESID 14 (Y): H 7.517 7.517 7.375 0.142 RESID 15 (Q): HA 4.015 4.015 3.903 0.112 RESID 15 (Q): CA 58.462 58.462 58.797 -0.335 RESID 15 (Q): CB 28.947 28.947 28.092 0.855 RESID 15 (Q): H 7.581 7.581 8.220 -0.639 RESID 16 (L): HA 4.205 4.205 3.714 0.491 RESID 16 (L): CA 58.035 58.035 57.224 0.811 RESID 16 (L): CB 41.867 41.867 41.689 0.178 RESID 16 (L): H 8.084 8.084 7.979 0.105 RESID 17 (E): HA 4.227 4.227 3.986 0.241 RESID 17 (E): CA 57.670 57.670 59.340 -1.670 RESID 17 (E): CB 28.976 28.976 29.149 -0.173 RESID 17 (E): H 8.121 8.121 8.314 -0.193 RESID 18 (N): HA 4.520 4.520 4.536 -0.016 RESID 18 (N): CA 54.719 54.719 54.686 0.033 RESID 18 (N): CB 38.379 38.379 38.447 -0.068 RESID 18 (N): H 7.469 7.469 7.752 -0.283 RESID 19 (Y): HA 4.528 4.528 4.613 -0.085 RESID 19 (Y): CA 58.920 58.920 56.337 2.583 RESID 19 (Y): CB 38.272 38.272 37.768 0.504 RESID 19 (Y): H 7.928 7.928 7.289 0.639 RESID 20 (C): HA 4.967 4.967 4.663 0.304 RESID 20 (C): CB 35.810 35.810 28.166 7.644 RESID 20 (C): H 7.484 7.484 7.897 -0.413 N HA C CA CB H RESID 3 (V): ----- 0.101 ----- -1.770 0.412 0.010 RESID 4 (E): ----- 0.285 ----- -2.588 -1.631 -0.236 RESID 5 (Q): ----- 0.043 ----- -0.215 0.465 0.236 RESID 6 (C): ----- 0.498 ----- ----- ----- 0.212 RESID 7 (C): ----- 0.538 ----- ----- 12.107 0.151 RESID 8 (T): ----- -0.277 ----- 0.961 -0.528 0.075 RESID 9 (S): ----- 0.094 ----- -1.025 -1.734 -0.381 RESID 10 (I): ----- 0.113 ----- -0.688 0.086 -0.392 RESID 11 (C): ----- 0.313 ----- ----- ----- 0.978 RESID 12 (S): ----- 0.026 ----- -0.872 0.832 0.746 RESID 13 (L): ----- 0.065 ----- 0.143 0.118 0.151 RESID 14 (Y): ----- -0.028 ----- -0.722 1.084 0.142 RESID 15 (Q): ----- 0.112 ----- -0.335 0.855 -0.639 RESID 16 (L): ----- 0.491 ----- 0.811 0.178 0.105 RESID 17 (E): ----- 0.241 ----- -1.670 -0.173 -0.193 RESID 18 (N): ----- -0.016 ----- 0.033 -0.068 -0.283 RESID 19 (Y): ----- -0.085 ----- 2.583 0.504 0.639 RESID 20 (C): ----- 0.304 ----- ----- 7.644 -0.413 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 19 Average Difference: -0.155 +/- 0.211 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: 1.939 ppm Count: 15 Average Difference: 0.737 +/- 1.856 ppm DATA CS_STAT_INFO CB RMS: 3.926 ppm Count: 17 Average Difference: -0.779 +/- 3.966 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 19 Average Difference: -0.061 +/- 0.418 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.996 0.070 RESID 2 (I): CA 57.493 57.493 61.936 -4.443 RESID 2 (I): CB 31.268 31.268 38.559 -7.291 RESID 2 (I): H 8.541 8.541 8.340 0.201 RESID 3 (V): HA 3.731 3.731 3.826 -0.095 RESID 3 (V): CA 64.772 64.772 65.992 -1.220 RESID 3 (V): CB 31.596 31.596 31.140 0.456 RESID 3 (V): H 8.164 8.164 7.837 0.327 RESID 4 (E): HA 4.291 4.291 3.985 0.306 RESID 4 (E): CA 57.076 57.076 59.255 -2.179 RESID 4 (E): CB 27.783 27.783 28.756 -0.973 RESID 4 (E): H 8.161 8.161 8.542 -0.381 RESID 5 (Q): HA 4.125 4.125 4.163 -0.038 RESID 5 (Q): CA 58.583 58.583 58.848 -0.265 RESID 5 (Q): CB 29.018 29.018 28.783 0.235 RESID 5 (Q): H 8.290 8.290 7.663 0.627 RESID 6 (C): HA 4.959 4.959 4.596 0.363 RESID 6 (C): H 8.369 8.369 7.973 0.396 RESID 7 (C): HA 4.873 4.873 4.366 0.507 RESID 7 (C): CB 38.817 38.817 26.992 11.825 RESID 7 (C): H 8.308 8.308 8.228 0.080 RESID 8 (T): HA 4.110 4.110 4.294 -0.184 RESID 8 (T): CA 64.398 64.398 64.085 0.313 RESID 8 (T): CB 68.493 68.493 69.299 -0.806 RESID 8 (T): H 8.233 8.233 8.104 0.129 RESID 9 (S): HA 4.816 4.816 4.718 0.098 RESID 9 (S): CA 55.989 55.989 56.946 -0.957 RESID 9 (S): CB 64.007 64.007 65.964 -1.957 RESID 9 (S): H 7.533 7.533 7.732 -0.199 RESID 10 (I): HA 4.378 4.378 4.203 0.175 RESID 10 (I): CA 59.891 59.891 60.486 -0.595 RESID 10 (I): CB 38.925 38.925 39.028 -0.103 RESID 10 (I): H 7.876 7.876 8.327 -0.451 RESID 11 (C): HA 4.966 4.966 5.023 -0.057 RESID 11 (C): H 9.710 9.710 8.711 0.999 RESID 12 (S): HA 4.635 4.635 4.645 -0.010 RESID 12 (S): CA 56.435 56.435 57.443 -1.008 RESID 12 (S): CB 65.596 65.596 64.322 1.274 RESID 12 (S): H 8.799 8.799 9.086 -0.287 RESID 13 (L): HA 3.888 3.888 3.815 0.073 RESID 13 (L): CA 58.229 58.229 58.584 -0.354 RESID 13 (L): CB 41.147 41.147 40.745 0.402 RESID 13 (L): H 8.652 8.652 8.452 0.200 RESID 14 (Y): HA 4.193 4.193 4.144 0.049 RESID 14 (Y): CA 59.980 59.980 60.598 -0.618 RESID 14 (Y): CB 37.621 37.621 36.749 0.872 RESID 14 (Y): H 7.517 7.517 7.089 0.428 RESID 15 (Q): HA 4.015 4.015 3.816 0.199 RESID 15 (Q): CA 58.462 58.462 58.611 -0.149 RESID 15 (Q): CB 28.947 28.947 28.328 0.619 RESID 15 (Q): H 7.581 7.581 7.688 -0.107 RESID 16 (L): HA 4.205 4.205 3.677 0.528 RESID 16 (L): CA 58.035 58.035 57.634 0.401 RESID 16 (L): CB 41.867 41.867 41.970 -0.103 RESID 16 (L): H 8.084 8.084 8.153 -0.069 RESID 17 (E): HA 4.227 4.227 4.079 0.148 RESID 17 (E): CA 57.670 57.670 58.179 -0.509 RESID 17 (E): CB 28.976 28.976 28.731 0.245 RESID 17 (E): H 8.121 8.121 8.538 -0.417 RESID 18 (N): HA 4.520 4.520 4.520 -0.000 RESID 18 (N): CA 54.719 54.719 54.512 0.207 RESID 18 (N): CB 38.379 38.379 38.188 0.191 RESID 18 (N): H 7.469 7.469 7.722 -0.253 RESID 19 (Y): HA 4.528 4.528 4.569 -0.041 RESID 19 (Y): CA 58.920 58.920 57.173 1.747 RESID 19 (Y): CB 38.272 38.272 38.200 0.072 RESID 19 (Y): H 7.928 7.928 7.491 0.437 RESID 20 (C): HA 4.967 4.967 4.606 0.361 RESID 20 (C): CB 35.810 35.810 27.849 7.961 RESID 20 (C): H 7.484 7.484 7.662 -0.178 N HA C CA CB H RESID 3 (V): ----- -0.095 ----- -1.220 0.456 0.327 RESID 4 (E): ----- 0.306 ----- -2.179 -0.973 -0.381 RESID 5 (Q): ----- -0.038 ----- -0.265 0.235 0.627 RESID 6 (C): ----- 0.363 ----- ----- ----- 0.396 RESID 7 (C): ----- 0.507 ----- ----- 11.825 0.080 RESID 8 (T): ----- -0.184 ----- 0.313 -0.806 0.129 RESID 9 (S): ----- 0.098 ----- -0.957 -1.957 -0.199 RESID 10 (I): ----- 0.175 ----- -0.595 -0.103 -0.451 RESID 11 (C): ----- -0.057 ----- ----- ----- 0.999 RESID 12 (S): ----- -0.010 ----- -1.008 1.274 -0.287 RESID 13 (L): ----- 0.073 ----- -0.354 0.402 0.200 RESID 14 (Y): ----- 0.049 ----- -0.618 0.872 0.428 RESID 15 (Q): ----- 0.199 ----- -0.149 0.619 -0.107 RESID 16 (L): ----- 0.528 ----- 0.401 -0.103 -0.069 RESID 17 (E): ----- 0.148 ----- -0.509 0.245 -0.417 RESID 18 (N): ----- -0.000 ----- 0.207 0.191 -0.253 RESID 19 (Y): ----- -0.041 ----- 1.747 0.072 0.437 RESID 20 (C): ----- 0.361 ----- ----- 7.961 -0.178 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: 19 Average Difference: -0.129 +/- 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: 1.471 ppm Count: 15 Average Difference: 0.642 +/- 1.370 ppm DATA CS_STAT_INFO CB RMS: 3.949 ppm Count: 17 Average Difference: -0.760 +/- 3.994 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 19 Average Difference: -0.078 +/- 0.393 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.851 0.215 RESID 2 (I): CA 57.493 57.493 62.311 -4.818 RESID 2 (I): CB 31.268 31.268 38.376 -7.108 RESID 2 (I): H 8.541 8.541 8.365 0.176 RESID 3 (V): HA 3.731 3.731 3.395 0.336 RESID 3 (V): CA 64.772 64.772 66.288 -1.516 RESID 3 (V): CB 31.596 31.596 31.472 0.124 RESID 3 (V): H 8.164 8.164 8.017 0.147 RESID 4 (E): HA 4.291 4.291 3.963 0.328 RESID 4 (E): CA 57.076 57.076 59.553 -2.477 RESID 4 (E): CB 27.783 27.783 29.385 -1.602 RESID 4 (E): H 8.161 8.161 7.878 0.283 RESID 5 (Q): HA 4.125 4.125 4.089 0.036 RESID 5 (Q): CA 58.583 58.583 59.100 -0.517 RESID 5 (Q): CB 29.018 29.018 28.803 0.215 RESID 5 (Q): H 8.290 8.290 7.651 0.639 RESID 6 (C): HA 4.959 4.959 4.399 0.560 RESID 6 (C): H 8.369 8.369 8.312 0.057 RESID 7 (C): HA 4.873 4.873 4.395 0.478 RESID 7 (C): CB 38.817 38.817 27.022 11.795 RESID 7 (C): H 8.308 8.308 7.759 0.549 RESID 8 (T): HA 4.110 4.110 4.281 -0.171 RESID 8 (T): CA 64.398 64.398 64.388 0.010 RESID 8 (T): CB 68.493 68.493 69.224 -0.731 RESID 8 (T): H 8.233 8.233 8.329 -0.096 RESID 9 (S): HA 4.816 4.816 4.712 0.104 RESID 9 (S): CA 55.989 55.989 56.757 -0.768 RESID 9 (S): CB 64.007 64.007 65.538 -1.531 RESID 9 (S): H 7.533 7.533 7.663 -0.130 RESID 10 (I): HA 4.378 4.378 4.114 0.264 RESID 10 (I): CA 59.891 59.891 60.759 -0.868 RESID 10 (I): CB 38.925 38.925 38.743 0.182 RESID 10 (I): H 7.876 7.876 8.199 -0.323 RESID 11 (C): HA 4.966 4.966 4.630 0.336 RESID 11 (C): H 9.710 9.710 8.727 0.983 RESID 12 (S): HA 4.635 4.635 4.637 -0.002 RESID 12 (S): CA 56.435 56.435 56.779 -0.344 RESID 12 (S): CB 65.596 65.596 65.220 0.376 RESID 12 (S): H 8.799 8.799 8.099 0.700 RESID 13 (L): HA 3.888 3.888 3.751 0.137 RESID 13 (L): CA 58.229 58.229 58.132 0.097 RESID 13 (L): CB 41.147 41.147 40.976 0.171 RESID 13 (L): H 8.652 8.652 8.400 0.252 RESID 14 (Y): HA 4.193 4.193 4.206 -0.013 RESID 14 (Y): CA 59.980 59.980 60.867 -0.887 RESID 14 (Y): CB 37.621 37.621 36.561 1.060 RESID 14 (Y): H 7.517 7.517 7.023 0.494 RESID 15 (Q): HA 4.015 4.015 3.924 0.091 RESID 15 (Q): CA 58.462 58.462 58.722 -0.260 RESID 15 (Q): CB 28.947 28.947 28.132 0.815 RESID 15 (Q): H 7.581 7.581 8.090 -0.509 RESID 16 (L): HA 4.205 4.205 3.581 0.624 RESID 16 (L): CA 58.035 58.035 57.453 0.582 RESID 16 (L): CB 41.867 41.867 41.684 0.183 RESID 16 (L): H 8.084 8.084 7.812 0.272 RESID 17 (E): HA 4.227 4.227 4.000 0.227 RESID 17 (E): CA 57.670 57.670 59.190 -1.520 RESID 17 (E): CB 28.976 28.976 28.990 -0.014 RESID 17 (E): H 8.121 8.121 8.282 -0.161 RESID 18 (N): HA 4.520 4.520 4.521 -0.001 RESID 18 (N): CA 54.719 54.719 54.602 0.117 RESID 18 (N): CB 38.379 38.379 38.222 0.157 RESID 18 (N): H 7.469 7.469 7.774 -0.305 RESID 19 (Y): HA 4.528 4.528 4.544 -0.016 RESID 19 (Y): CA 58.920 58.920 57.618 1.302 RESID 19 (Y): CB 38.272 38.272 38.121 0.151 RESID 19 (Y): H 7.928 7.928 7.471 0.457 RESID 20 (C): HA 4.967 4.967 4.727 0.240 RESID 20 (C): CB 35.810 35.810 29.068 6.742 RESID 20 (C): H 7.484 7.484 7.545 -0.061 N HA C CA CB H RESID 3 (V): ----- 0.336 ----- -1.516 0.124 0.147 RESID 4 (E): ----- 0.328 ----- -2.477 -1.602 0.283 RESID 5 (Q): ----- 0.036 ----- -0.517 0.215 0.639 RESID 6 (C): ----- 0.560 ----- ----- ----- 0.057 RESID 7 (C): ----- 0.478 ----- ----- 11.795 0.549 RESID 8 (T): ----- -0.171 ----- 0.010 -0.731 -0.096 RESID 9 (S): ----- 0.104 ----- -0.768 -1.531 -0.130 RESID 10 (I): ----- 0.264 ----- -0.868 0.182 -0.323 RESID 11 (C): ----- 0.336 ----- ----- ----- 0.983 RESID 12 (S): ----- -0.002 ----- -0.344 0.376 0.700 RESID 13 (L): ----- 0.137 ----- 0.097 0.171 0.252 RESID 14 (Y): ----- -0.013 ----- -0.887 1.060 0.494 RESID 15 (Q): ----- 0.091 ----- -0.260 0.815 -0.509 RESID 16 (L): ----- 0.624 ----- 0.582 0.183 0.272 RESID 17 (E): ----- 0.227 ----- -1.520 -0.014 -0.161 RESID 18 (N): ----- -0.001 ----- 0.117 0.157 -0.305 RESID 19 (Y): ----- -0.016 ----- 1.302 0.151 0.457 RESID 20 (C): ----- 0.240 ----- ----- 6.742 -0.061 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 19 Average Difference: -0.199 +/- 0.212 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: 1.604 ppm Count: 15 Average Difference: 0.791 +/- 1.444 ppm DATA CS_STAT_INFO CB RMS: 3.778 ppm Count: 17 Average Difference: -0.646 +/- 3.837 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 19 Average Difference: -0.180 +/- 0.394 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.821 0.245 RESID 2 (I): CA 57.493 57.493 62.716 -5.223 RESID 2 (I): CB 31.268 31.268 38.360 -7.092 RESID 2 (I): H 8.541 8.541 8.287 0.254 RESID 3 (V): HA 3.731 3.731 3.575 0.156 RESID 3 (V): CA 64.772 64.772 66.786 -2.014 RESID 3 (V): CB 31.596 31.596 31.076 0.520 RESID 3 (V): H 8.164 8.164 8.156 0.008 RESID 4 (E): HA 4.291 4.291 4.002 0.289 RESID 4 (E): CA 57.076 57.076 59.101 -2.025 RESID 4 (E): CB 27.783 27.783 28.637 -0.854 RESID 4 (E): H 8.161 8.161 8.225 -0.064 RESID 5 (Q): HA 4.125 4.125 4.083 0.042 RESID 5 (Q): CA 58.583 58.583 58.979 -0.396 RESID 5 (Q): CB 29.018 29.018 28.776 0.242 RESID 5 (Q): H 8.290 8.290 7.646 0.644 RESID 6 (C): HA 4.959 4.959 4.341 0.618 RESID 6 (C): H 8.369 8.369 8.313 0.056 RESID 7 (C): HA 4.873 4.873 4.276 0.597 RESID 7 (C): CB 38.817 38.817 26.833 11.984 RESID 7 (C): H 8.308 8.308 8.014 0.294 RESID 8 (T): HA 4.110 4.110 4.293 -0.183 RESID 8 (T): CA 64.398 64.398 63.988 0.410 RESID 8 (T): CB 68.493 68.493 69.621 -1.128 RESID 8 (T): H 8.233 8.233 8.197 0.036 RESID 9 (S): HA 4.816 4.816 4.699 0.117 RESID 9 (S): CA 55.989 55.989 56.903 -0.914 RESID 9 (S): CB 64.007 64.007 64.849 -0.842 RESID 9 (S): H 7.533 7.533 7.983 -0.450 RESID 10 (I): HA 4.378 4.378 4.173 0.205 RESID 10 (I): CA 59.891 59.891 60.389 -0.498 RESID 10 (I): CB 38.925 38.925 37.103 1.822 RESID 10 (I): H 7.876 7.876 8.286 -0.410 RESID 11 (C): HA 4.966 4.966 4.661 0.305 RESID 11 (C): H 9.710 9.710 8.896 0.814 RESID 12 (S): HA 4.635 4.635 4.637 -0.002 RESID 12 (S): CA 56.435 56.435 57.045 -0.610 RESID 12 (S): CB 65.596 65.596 65.493 0.103 RESID 12 (S): H 8.799 8.799 8.289 0.510 RESID 13 (L): HA 3.888 3.888 3.742 0.146 RESID 13 (L): CA 58.229 58.229 58.025 0.204 RESID 13 (L): CB 41.147 41.147 40.988 0.159 RESID 13 (L): H 8.652 8.652 8.382 0.270 RESID 14 (Y): HA 4.193 4.193 4.187 0.006 RESID 14 (Y): CA 59.980 59.980 60.256 -0.276 RESID 14 (Y): CB 37.621 37.621 36.260 1.361 RESID 14 (Y): H 7.517 7.517 6.946 0.571 RESID 15 (Q): HA 4.015 4.015 3.954 0.061 RESID 15 (Q): CA 58.462 58.462 58.861 -0.399 RESID 15 (Q): CB 28.947 28.947 27.991 0.956 RESID 15 (Q): H 7.581 7.581 8.156 -0.575 RESID 16 (L): HA 4.205 4.205 3.478 0.727 RESID 16 (L): CA 58.035 58.035 57.634 0.401 RESID 16 (L): CB 41.867 41.867 41.665 0.202 RESID 16 (L): H 8.084 8.084 8.221 -0.137 RESID 17 (E): HA 4.227 4.227 3.925 0.302 RESID 17 (E): CA 57.670 57.670 59.322 -1.652 RESID 17 (E): CB 28.976 28.976 29.156 -0.180 RESID 17 (E): H 8.121 8.121 8.489 -0.368 RESID 18 (N): HA 4.520 4.520 4.498 0.022 RESID 18 (N): CA 54.719 54.719 54.998 -0.279 RESID 18 (N): CB 38.379 38.379 38.174 0.205 RESID 18 (N): H 7.469 7.469 7.791 -0.322 RESID 19 (Y): HA 4.528 4.528 4.546 -0.018 RESID 19 (Y): CA 58.920 58.920 57.271 1.649 RESID 19 (Y): CB 38.272 38.272 38.138 0.134 RESID 19 (Y): H 7.928 7.928 7.380 0.548 RESID 20 (C): HA 4.967 4.967 4.842 0.125 RESID 20 (C): CB 35.810 35.810 29.812 5.998 RESID 20 (C): H 7.484 7.484 7.714 -0.230 N HA C CA CB H RESID 3 (V): ----- 0.156 ----- -2.014 0.520 0.008 RESID 4 (E): ----- 0.289 ----- -2.025 -0.854 -0.064 RESID 5 (Q): ----- 0.042 ----- -0.396 0.242 0.644 RESID 6 (C): ----- 0.618 ----- ----- ----- 0.056 RESID 7 (C): ----- 0.597 ----- ----- 11.984 0.294 RESID 8 (T): ----- -0.183 ----- 0.410 -1.128 0.036 RESID 9 (S): ----- 0.117 ----- -0.914 -0.842 -0.450 RESID 10 (I): ----- 0.205 ----- -0.498 1.822 -0.410 RESID 11 (C): ----- 0.305 ----- ----- ----- 0.814 RESID 12 (S): ----- -0.002 ----- -0.610 0.103 0.510 RESID 13 (L): ----- 0.146 ----- 0.204 0.159 0.270 RESID 14 (Y): ----- 0.006 ----- -0.276 1.361 0.571 RESID 15 (Q): ----- 0.061 ----- -0.399 0.956 -0.575 RESID 16 (L): ----- 0.727 ----- 0.401 0.202 -0.137 RESID 17 (E): ----- 0.302 ----- -1.652 -0.180 -0.368 RESID 18 (N): ----- 0.022 ----- -0.279 0.205 -0.322 RESID 19 (Y): ----- -0.018 ----- 1.649 0.134 0.548 RESID 20 (C): ----- 0.125 ----- ----- 5.998 -0.230 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 19 Average Difference: -0.198 +/- 0.237 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: 1.697 ppm Count: 15 Average Difference: 0.775 +/- 1.562 ppm DATA CS_STAT_INFO CB RMS: 3.751 ppm Count: 17 Average Difference: -0.799 +/- 3.777 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 19 Average Difference: -0.076 +/- 0.415 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.066 4.066 3.895 0.171 RESID 2 (I): CA 57.493 57.493 62.044 -4.551 RESID 2 (I): CB 31.268 31.268 38.516 -7.248 RESID 2 (I): H 8.541 8.541 8.229 0.312 RESID 3 (V): HA 3.731 3.731 3.667 0.064 RESID 3 (V): CA 64.772 64.772 66.484 -1.712 RESID 3 (V): CB 31.596 31.596 31.261 0.335 RESID 3 (V): H 8.164 8.164 7.946 0.218 RESID 4 (E): HA 4.291 4.291 3.911 0.380 RESID 4 (E): CA 57.076 57.076 59.298 -2.222 RESID 4 (E): CB 27.783 27.783 28.593 -0.809 RESID 4 (E): H 8.161 8.161 8.192 -0.031 RESID 5 (Q): HA 4.125 4.125 4.121 0.004 RESID 5 (Q): CA 58.583 58.583 59.128 -0.545 RESID 5 (Q): CB 29.018 29.018 28.599 0.418 RESID 5 (Q): H 8.290 8.290 7.646 0.644 RESID 6 (C): HA 4.959 4.959 4.663 0.296 RESID 6 (C): H 8.369 8.369 8.145 0.224 RESID 7 (C): HA 4.873 4.873 4.332 0.541 RESID 7 (C): CB 38.817 38.817 27.084 11.733 RESID 7 (C): H 8.308 8.308 8.209 0.099 RESID 8 (T): HA 4.110 4.110 4.315 -0.205 RESID 8 (T): CA 64.398 64.398 63.778 0.620 RESID 8 (T): CB 68.493 68.493 69.308 -0.815 RESID 8 (T): H 8.233 8.233 8.237 -0.004 RESID 9 (S): HA 4.816 4.816 4.727 0.089 RESID 9 (S): CA 55.989 55.989 56.725 -0.736 RESID 9 (S): CB 64.007 64.007 65.829 -1.822 RESID 9 (S): H 7.533 7.533 8.019 -0.486 RESID 10 (I): HA 4.378 4.378 4.238 0.140 RESID 10 (I): CA 59.891 59.891 60.610 -0.719 RESID 10 (I): CB 38.925 38.925 39.097 -0.173 RESID 10 (I): H 7.876 7.876 8.242 -0.366 RESID 11 (C): HA 4.966 4.966 4.858 0.108 RESID 11 (C): H 9.710 9.710 8.717 0.993 RESID 12 (S): HA 4.635 4.635 4.505 0.130 RESID 12 (S): CA 56.435 56.435 56.922 -0.487 RESID 12 (S): CB 65.596 65.596 64.035 1.561 RESID 12 (S): H 8.799 8.799 8.488 0.311 RESID 13 (L): HA 3.888 3.888 3.788 0.100 RESID 13 (L): CA 58.229 58.229 58.541 -0.312 RESID 13 (L): CB 41.147 41.147 40.920 0.227 RESID 13 (L): H 8.652 8.652 8.293 0.359 RESID 14 (Y): HA 4.193 4.193 4.447 -0.254 RESID 14 (Y): CA 59.980 59.980 60.502 -0.522 RESID 14 (Y): CB 37.621 37.621 36.543 1.078 RESID 14 (Y): H 7.517 7.517 7.014 0.503 RESID 15 (Q): HA 4.015 4.015 3.897 0.118 RESID 15 (Q): CA 58.462 58.462 58.645 -0.183 RESID 15 (Q): CB 28.947 28.947 28.115 0.832 RESID 15 (Q): H 7.581 7.581 8.136 -0.555 RESID 16 (L): HA 4.205 4.205 3.629 0.576 RESID 16 (L): CA 58.035 58.035 57.389 0.646 RESID 16 (L): CB 41.867 41.867 41.729 0.138 RESID 16 (L): H 8.084 8.084 7.860 0.224 RESID 17 (E): HA 4.227 4.227 4.064 0.163 RESID 17 (E): CA 57.670 57.670 58.839 -1.169 RESID 17 (E): CB 28.976 28.976 29.312 -0.337 RESID 17 (E): H 8.121 8.121 8.399 -0.278 RESID 18 (N): HA 4.520 4.520 4.527 -0.007 RESID 18 (N): CA 54.719 54.719 54.933 -0.214 RESID 18 (N): CB 38.379 38.379 38.227 0.152 RESID 18 (N): H 7.469 7.469 7.889 -0.420 RESID 19 (Y): HA 4.528 4.528 4.541 -0.013 RESID 19 (Y): CA 58.920 58.920 56.852 2.068 RESID 19 (Y): CB 38.272 38.272 38.007 0.265 RESID 19 (Y): H 7.928 7.928 7.184 0.744 RESID 20 (C): HA 4.967 4.967 4.551 0.416 RESID 20 (C): CB 35.810 35.810 27.768 8.042 RESID 20 (C): H 7.484 7.484 7.628 -0.144 N HA C CA CB H RESID 3 (V): ----- 0.064 ----- -1.712 0.335 0.218 RESID 4 (E): ----- 0.380 ----- -2.222 -0.809 -0.031 RESID 5 (Q): ----- 0.004 ----- -0.545 0.418 0.644 RESID 6 (C): ----- 0.296 ----- ----- ----- 0.224 RESID 7 (C): ----- 0.541 ----- ----- 11.733 0.099 RESID 8 (T): ----- -0.205 ----- 0.620 -0.815 -0.004 RESID 9 (S): ----- 0.089 ----- -0.736 -1.822 -0.486 RESID 10 (I): ----- 0.140 ----- -0.719 -0.173 -0.366 RESID 11 (C): ----- 0.108 ----- ----- ----- 0.993 RESID 12 (S): ----- 0.130 ----- -0.487 1.561 0.311 RESID 13 (L): ----- 0.100 ----- -0.312 0.227 0.359 RESID 14 (Y): ----- -0.254 ----- -0.522 1.078 0.503 RESID 15 (Q): ----- 0.118 ----- -0.183 0.832 -0.555 RESID 16 (L): ----- 0.576 ----- 0.646 0.138 0.224 RESID 17 (E): ----- 0.163 ----- -1.169 -0.337 -0.278 RESID 18 (N): ----- -0.007 ----- -0.214 0.152 -0.420 RESID 19 (Y): ----- -0.013 ----- 2.068 0.265 0.744 RESID 20 (C): ----- 0.416 ----- ----- 8.042 -0.144 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 19 Average Difference: -0.148 +/- 0.218 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: 1.572 ppm Count: 15 Average Difference: 0.669 +/- 1.472 ppm DATA CS_STAT_INFO CB RMS: 3.944 ppm Count: 17 Average Difference: -0.799 +/- 3.981 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 19 Average Difference: -0.123 +/- 0.432 ppm