For BMRB entry 19882: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.032 4.032 4.371 -0.339 RESID 2 (L): CA 57.749 57.749 55.978 1.771 RESID 2 (L): CB 42.564 42.564 42.521 0.043 RESID 3 (F): HA 4.342 4.342 4.294 0.048 RESID 3 (F): CA 60.583 60.583 60.927 -0.344 RESID 3 (F): CB 38.215 38.215 38.423 -0.208 RESID 3 (F): H 8.152 8.152 8.290 -0.138 RESID 4 (G): CA 46.743 46.743 46.837 -0.094 RESID 4 (G): H 8.056 8.056 8.786 -0.730 RESID 5 (V): HA 3.802 3.802 3.829 -0.027 RESID 5 (V): CA 65.719 65.719 64.428 1.291 RESID 5 (V): CB 32.054 32.054 31.344 0.710 RESID 5 (V): H 7.756 7.756 7.219 0.537 RESID 6 (L): HA 4.018 4.018 3.900 0.118 RESID 6 (L): CA 54.653 54.653 57.653 -3.000 RESID 6 (L): CB 41.250 41.250 41.356 -0.106 RESID 6 (L): H 8.001 8.001 7.510 0.491 RESID 7 (A): HA 4.036 4.036 4.097 -0.061 RESID 7 (A): CA 54.677 54.677 54.909 -0.232 RESID 7 (A): CB 18.396 18.396 18.159 0.237 RESID 7 (A): H 7.969 7.969 7.659 0.310 RESID 8 (K): HA 4.163 4.163 4.069 0.094 RESID 8 (K): CA 58.487 58.487 58.854 -0.367 RESID 8 (K): CB 32.853 32.853 31.966 0.887 RESID 8 (K): H 7.539 7.539 7.416 0.123 RESID 9 (V): HA 3.941 3.941 3.809 0.132 RESID 9 (V): CA 64.272 64.272 65.730 -1.458 RESID 9 (V): CB 32.154 32.154 31.632 0.522 RESID 9 (V): H 7.775 7.775 7.535 0.240 RESID 10 (A): HA 4.187 4.187 4.120 0.067 RESID 10 (A): CA 53.261 53.261 54.557 -1.296 RESID 10 (A): CB 18.992 18.992 18.542 0.450 RESID 10 (A): H 8.024 8.024 7.521 0.502 RESID 11 (A): HA 4.210 4.210 4.263 -0.053 RESID 11 (A): CA 53.176 53.176 53.685 -0.509 RESID 11 (A): CB 19.058 19.058 19.506 -0.448 RESID 11 (A): H 7.574 7.574 7.556 0.018 RESID 15 (G): CA 43.727 43.727 47.166 -3.438 RESID 15 (G): H 8.644 8.644 7.889 0.755 RESID 16 (A): HA 4.265 4.265 4.129 0.136 RESID 16 (A): CA 52.234 52.234 54.618 -2.384 RESID 16 (A): CB 19.026 19.026 18.653 0.373 RESID 16 (A): H 7.924 7.924 7.529 0.395 RESID 17 (I): HA 3.832 3.832 3.806 0.026 RESID 17 (I): CA 64.799 64.799 64.393 0.406 RESID 17 (I): CB 37.547 37.547 37.528 0.019 RESID 17 (I): H 7.929 7.929 7.950 -0.021 RESID 18 (A): HA 4.092 4.092 4.147 -0.055 RESID 18 (A): CA 55.128 55.128 54.857 0.271 RESID 18 (A): CB 18.343 18.343 18.079 0.264 RESID 18 (A): H 8.144 8.144 7.651 0.493 RESID 19 (E): HA 4.052 4.052 4.039 0.013 RESID 19 (E): CA 58.366 58.366 58.361 0.005 RESID 19 (E): CB 29.649 29.649 29.820 -0.171 RESID 19 (E): H 7.867 7.867 8.047 -0.180 RESID 20 (H): HA 4.287 4.287 4.459 -0.172 RESID 20 (H): CA 57.863 57.863 57.701 0.162 RESID 20 (H): CB 28.931 28.931 31.088 -2.158 RESID 20 (H): H 7.815 7.815 7.523 0.292 N HA C CA CB H RESID 3 (F): ----- 0.048 ----- -0.344 -0.208 -0.138 RESID 4 (G): ----- ----- ----- -0.094 ----- -0.730 RESID 5 (V): ----- -0.027 ----- 1.291 0.710 0.537 RESID 6 (L): ----- 0.118 ----- -3.000 -0.106 0.491 RESID 7 (A): ----- -0.061 ----- -0.232 0.237 0.310 RESID 8 (K): ----- 0.094 ----- -0.367 0.887 0.123 RESID 9 (V): ----- 0.132 ----- -1.458 0.522 0.240 RESID 10 (A): ----- 0.067 ----- -1.296 0.450 0.502 RESID 11 (A): ----- -0.053 ----- -0.509 -0.448 0.018 RESID 15 (G): ----- ----- ----- -3.438 ----- 0.755 RESID 16 (A): ----- 0.136 ----- -2.384 0.373 0.395 RESID 17 (I): ----- 0.026 ----- 0.406 0.019 -0.021 RESID 18 (A): ----- -0.055 ----- 0.271 0.264 0.493 RESID 19 (E): ----- 0.013 ----- 0.005 -0.171 -0.180 RESID 20 (H): ----- -0.172 ----- 0.162 -2.158 0.292 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 18 Average Difference: -0.050 +/- 0.166 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: 1.499 ppm Count: 16 Average Difference: 0.576 +/- 1.429 ppm DATA CS_STAT_INFO CB RMS: 0.706 ppm Count: 14 Average Difference: -0.030 +/- 0.732 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 15 Average Difference: -0.206 +/- 0.374 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.032 4.032 4.217 -0.185 RESID 2 (L): CA 57.749 57.749 56.878 0.871 RESID 2 (L): CB 42.564 42.564 42.070 0.494 RESID 3 (F): HA 4.342 4.342 4.242 0.100 RESID 3 (F): CA 60.583 60.583 61.458 -0.875 RESID 3 (F): CB 38.215 38.215 38.622 -0.407 RESID 3 (F): H 8.152 8.152 8.389 -0.237 RESID 4 (G): CA 46.743 46.743 46.936 -0.193 RESID 4 (G): H 8.056 8.056 7.933 0.123 RESID 5 (V): HA 3.802 3.802 3.803 -0.001 RESID 5 (V): CA 65.719 65.719 64.538 1.181 RESID 5 (V): CB 32.054 32.054 31.848 0.206 RESID 5 (V): H 7.756 7.756 7.372 0.384 RESID 6 (L): HA 4.018 4.018 3.992 0.026 RESID 6 (L): CA 54.653 54.653 57.341 -2.688 RESID 6 (L): CB 41.250 41.250 41.703 -0.453 RESID 6 (L): H 8.001 8.001 7.427 0.574 RESID 7 (A): HA 4.036 4.036 4.245 -0.209 RESID 7 (A): CA 54.677 54.677 53.846 0.831 RESID 7 (A): CB 18.396 18.396 18.833 -0.437 RESID 7 (A): H 7.969 7.969 7.507 0.462 RESID 8 (K): HA 4.163 4.163 4.055 0.108 RESID 8 (K): CA 58.487 58.487 59.235 -0.748 RESID 8 (K): CB 32.853 32.853 32.361 0.492 RESID 8 (K): H 7.539 7.539 7.592 -0.053 RESID 9 (V): HA 3.941 3.941 3.781 0.160 RESID 9 (V): CA 64.272 64.272 65.272 -1.000 RESID 9 (V): CB 32.154 32.154 31.653 0.501 RESID 9 (V): H 7.775 7.775 7.572 0.203 RESID 10 (A): HA 4.187 4.187 4.211 -0.024 RESID 10 (A): CA 53.261 53.261 54.269 -1.008 RESID 10 (A): CB 18.992 18.992 18.690 0.302 RESID 10 (A): H 8.024 8.024 7.559 0.465 RESID 11 (A): HA 4.210 4.210 4.207 0.003 RESID 11 (A): CA 53.176 53.176 53.658 -0.482 RESID 11 (A): CB 19.058 19.058 19.610 -0.552 RESID 11 (A): H 7.574 7.574 7.788 -0.214 RESID 15 (G): CA 43.727 43.727 47.502 -3.775 RESID 15 (G): H 8.644 8.644 8.516 0.128 RESID 16 (A): HA 4.265 4.265 3.825 0.440 RESID 16 (A): CA 52.234 52.234 55.047 -2.813 RESID 16 (A): CB 19.026 19.026 18.209 0.817 RESID 16 (A): H 7.924 7.924 8.141 -0.217 RESID 17 (I): HA 3.832 3.832 3.842 -0.010 RESID 17 (I): CA 64.799 64.799 64.482 0.317 RESID 17 (I): CB 37.547 37.547 37.549 -0.002 RESID 17 (I): H 7.929 7.929 7.792 0.137 RESID 18 (A): HA 4.092 4.092 4.023 0.069 RESID 18 (A): CA 55.128 55.128 54.949 0.179 RESID 18 (A): CB 18.343 18.343 18.039 0.304 RESID 18 (A): H 8.144 8.144 7.866 0.278 RESID 19 (E): HA 4.052 4.052 4.024 0.028 RESID 19 (E): CA 58.366 58.366 58.348 0.018 RESID 19 (E): CB 29.649 29.649 29.805 -0.156 RESID 19 (E): H 7.867 7.867 8.196 -0.329 RESID 20 (H): HA 4.287 4.287 4.507 -0.220 RESID 20 (H): CA 57.863 57.863 56.835 1.028 RESID 20 (H): CB 28.931 28.931 30.245 -1.314 RESID 20 (H): H 7.815 7.815 7.250 0.565 N HA C CA CB H RESID 3 (F): ----- 0.100 ----- -0.875 -0.407 -0.237 RESID 4 (G): ----- ----- ----- -0.193 ----- 0.123 RESID 5 (V): ----- -0.001 ----- 1.181 0.206 0.384 RESID 6 (L): ----- 0.026 ----- -2.688 -0.453 0.574 RESID 7 (A): ----- -0.209 ----- 0.831 -0.437 0.462 RESID 8 (K): ----- 0.108 ----- -0.748 0.492 -0.053 RESID 9 (V): ----- 0.160 ----- -1.000 0.501 0.203 RESID 10 (A): ----- -0.024 ----- -1.008 0.302 0.465 RESID 11 (A): ----- 0.003 ----- -0.482 -0.552 -0.214 RESID 15 (G): ----- ----- ----- -3.775 ----- 0.128 RESID 16 (A): ----- 0.440 ----- -2.813 0.817 -0.217 RESID 17 (I): ----- -0.010 ----- 0.317 -0.002 0.137 RESID 18 (A): ----- 0.069 ----- 0.179 0.304 0.278 RESID 19 (E): ----- 0.028 ----- 0.018 -0.156 -0.329 RESID 20 (H): ----- -0.220 ----- 1.028 -1.314 0.565 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 18 Average Difference: -0.081 +/- 0.196 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: 1.521 ppm Count: 16 Average Difference: 0.572 +/- 1.456 ppm DATA CS_STAT_INFO CB RMS: 0.551 ppm Count: 14 Average Difference: 0.015 +/- 0.571 ppm DATA CS_STAT_INFO HN RMS: 0.332 ppm Count: 15 Average Difference: -0.151 +/- 0.306 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.032 4.032 4.499 -0.467 RESID 2 (L): CA 57.749 57.749 55.931 1.818 RESID 2 (L): CB 42.564 42.564 42.413 0.151 RESID 3 (F): HA 4.342 4.342 4.284 0.058 RESID 3 (F): CA 60.583 60.583 60.916 -0.333 RESID 3 (F): CB 38.215 38.215 38.184 0.031 RESID 3 (F): H 8.152 8.152 8.338 -0.186 RESID 4 (G): CA 46.743 46.743 46.990 -0.248 RESID 4 (G): H 8.056 8.056 8.944 -0.888 RESID 5 (V): HA 3.802 3.802 3.627 0.175 RESID 5 (V): CA 65.719 65.719 65.050 0.669 RESID 5 (V): CB 32.054 32.054 31.747 0.307 RESID 5 (V): H 7.756 7.756 7.374 0.382 RESID 6 (L): HA 4.018 4.018 3.991 0.027 RESID 6 (L): CA 54.653 54.653 57.342 -2.689 RESID 6 (L): CB 41.250 41.250 41.744 -0.494 RESID 6 (L): H 8.001 8.001 7.590 0.411 RESID 7 (A): HA 4.036 4.036 4.203 -0.167 RESID 7 (A): CA 54.677 54.677 54.162 0.515 RESID 7 (A): CB 18.396 18.396 18.634 -0.238 RESID 7 (A): H 7.969 7.969 7.399 0.570 RESID 8 (K): HA 4.163 4.163 4.075 0.088 RESID 8 (K): CA 58.487 58.487 58.684 -0.196 RESID 8 (K): CB 32.853 32.853 32.152 0.701 RESID 8 (K): H 7.539 7.539 7.877 -0.338 RESID 9 (V): HA 3.941 3.941 3.868 0.073 RESID 9 (V): CA 64.272 64.272 65.282 -1.010 RESID 9 (V): CB 32.154 32.154 31.483 0.671 RESID 9 (V): H 7.775 7.775 7.575 0.200 RESID 10 (A): HA 4.187 4.187 4.142 0.045 RESID 10 (A): CA 53.261 53.261 54.573 -1.312 RESID 10 (A): CB 18.992 18.992 18.682 0.310 RESID 10 (A): H 8.024 8.024 7.667 0.357 RESID 11 (A): HA 4.210 4.210 4.375 -0.165 RESID 11 (A): CA 53.176 53.176 53.238 -0.062 RESID 11 (A): CB 19.058 19.058 19.428 -0.370 RESID 11 (A): H 7.574 7.574 7.322 0.252 RESID 15 (G): CA 43.727 43.727 46.062 -2.335 RESID 15 (G): H 8.644 8.644 8.484 0.160 RESID 16 (A): HA 4.265 4.265 4.006 0.259 RESID 16 (A): CA 52.234 52.234 54.427 -2.193 RESID 16 (A): CB 19.026 19.026 18.601 0.425 RESID 16 (A): H 7.924 7.924 8.442 -0.518 RESID 17 (I): HA 3.832 3.832 3.653 0.179 RESID 17 (I): CA 64.799 64.799 63.471 1.327 RESID 17 (I): CB 37.547 37.547 36.724 0.823 RESID 17 (I): H 7.929 7.929 8.107 -0.178 RESID 18 (A): HA 4.092 4.092 4.201 -0.109 RESID 18 (A): CA 55.128 55.128 54.458 0.670 RESID 18 (A): CB 18.343 18.343 18.626 -0.283 RESID 18 (A): H 8.144 8.144 7.964 0.180 RESID 19 (E): HA 4.052 4.052 4.011 0.041 RESID 19 (E): CA 58.366 58.366 58.379 -0.013 RESID 19 (E): CB 29.649 29.649 29.944 -0.294 RESID 19 (E): H 7.867 7.867 8.032 -0.165 RESID 20 (H): HA 4.287 4.287 4.375 -0.088 RESID 20 (H): CA 57.863 57.863 57.856 0.007 RESID 20 (H): CB 28.931 28.931 31.244 -2.313 RESID 20 (H): H 7.815 7.815 7.600 0.215 N HA C CA CB H RESID 3 (F): ----- 0.058 ----- -0.333 0.031 -0.186 RESID 4 (G): ----- ----- ----- -0.248 ----- -0.888 RESID 5 (V): ----- 0.175 ----- 0.669 0.307 0.382 RESID 6 (L): ----- 0.027 ----- -2.689 -0.494 0.411 RESID 7 (A): ----- -0.167 ----- 0.515 -0.238 0.570 RESID 8 (K): ----- 0.088 ----- -0.196 0.701 -0.338 RESID 9 (V): ----- 0.073 ----- -1.010 0.671 0.200 RESID 10 (A): ----- 0.045 ----- -1.312 0.310 0.357 RESID 11 (A): ----- -0.165 ----- -0.062 -0.370 0.252 RESID 15 (G): ----- ----- ----- -2.335 ----- 0.160 RESID 16 (A): ----- 0.259 ----- -2.193 0.425 -0.518 RESID 17 (I): ----- 0.179 ----- 1.327 0.823 -0.178 RESID 18 (A): ----- -0.109 ----- 0.670 -0.283 0.180 RESID 19 (E): ----- 0.041 ----- -0.013 -0.294 -0.165 RESID 20 (H): ----- -0.088 ----- 0.007 -2.313 0.215 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 18 Average Difference: -0.040 +/- 0.186 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: 1.291 ppm Count: 16 Average Difference: 0.337 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 0.754 ppm Count: 14 Average Difference: 0.041 +/- 0.782 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 15 Average Difference: -0.030 +/- 0.399 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.032 4.032 4.225 -0.193 RESID 2 (L): CA 57.749 57.749 56.999 0.750 RESID 2 (L): CB 42.564 42.564 41.622 0.942 RESID 3 (F): HA 4.342 4.342 4.243 0.099 RESID 3 (F): CA 60.583 60.583 60.983 -0.400 RESID 3 (F): CB 38.215 38.215 38.296 -0.081 RESID 3 (F): H 8.152 8.152 8.627 -0.475 RESID 4 (G): CA 46.743 46.743 46.677 0.066 RESID 4 (G): H 8.056 8.056 7.845 0.211 RESID 5 (V): HA 3.802 3.802 3.772 0.030 RESID 5 (V): CA 65.719 65.719 65.056 0.663 RESID 5 (V): CB 32.054 32.054 31.975 0.079 RESID 5 (V): H 7.756 7.756 7.440 0.316 RESID 6 (L): HA 4.018 4.018 3.961 0.057 RESID 6 (L): CA 54.653 54.653 57.346 -2.693 RESID 6 (L): CB 41.250 41.250 41.829 -0.579 RESID 6 (L): H 8.001 8.001 8.229 -0.228 RESID 7 (A): HA 4.036 4.036 3.860 0.176 RESID 7 (A): CA 54.677 54.677 54.940 -0.263 RESID 7 (A): CB 18.396 18.396 17.968 0.428 RESID 7 (A): H 7.969 7.969 7.704 0.265 RESID 8 (K): HA 4.163 4.163 4.040 0.123 RESID 8 (K): CA 58.487 58.487 59.262 -0.775 RESID 8 (K): CB 32.853 32.853 32.384 0.469 RESID 8 (K): H 7.539 7.539 7.476 0.063 RESID 9 (V): HA 3.941 3.941 3.830 0.111 RESID 9 (V): CA 64.272 64.272 65.178 -0.906 RESID 9 (V): CB 32.154 32.154 30.910 1.244 RESID 9 (V): H 7.775 7.775 7.432 0.343 RESID 10 (A): HA 4.187 4.187 4.097 0.090 RESID 10 (A): CA 53.261 53.261 54.873 -1.612 RESID 10 (A): CB 18.992 18.992 18.527 0.465 RESID 10 (A): H 8.024 8.024 7.485 0.539 RESID 11 (A): HA 4.210 4.210 4.202 0.008 RESID 11 (A): CA 53.176 53.176 52.979 0.197 RESID 11 (A): CB 19.058 19.058 19.124 -0.066 RESID 11 (A): H 7.574 7.574 7.521 0.053 RESID 15 (G): CA 43.727 43.727 46.742 -3.015 RESID 15 (G): H 8.644 8.644 8.523 0.121 RESID 16 (A): HA 4.265 4.265 3.968 0.297 RESID 16 (A): CA 52.234 52.234 54.914 -2.680 RESID 16 (A): CB 19.026 19.026 18.555 0.471 RESID 16 (A): H 7.924 7.924 8.104 -0.180 RESID 17 (I): HA 3.832 3.832 3.803 0.029 RESID 17 (I): CA 64.799 64.799 64.473 0.326 RESID 17 (I): CB 37.547 37.547 37.617 -0.070 RESID 17 (I): H 7.929 7.929 7.885 0.044 RESID 18 (A): HA 4.092 4.092 4.098 -0.006 RESID 18 (A): CA 55.128 55.128 55.035 0.093 RESID 18 (A): CB 18.343 18.343 17.989 0.354 RESID 18 (A): H 8.144 8.144 7.979 0.165 RESID 19 (E): HA 4.052 4.052 4.093 -0.041 RESID 19 (E): CA 58.366 58.366 58.596 -0.230 RESID 19 (E): CB 29.649 29.649 29.976 -0.327 RESID 19 (E): H 7.867 7.867 8.218 -0.351 RESID 20 (H): HA 4.287 4.287 4.502 -0.215 RESID 20 (H): CA 57.863 57.863 56.810 1.053 RESID 20 (H): CB 28.931 28.931 30.415 -1.484 RESID 20 (H): H 7.815 7.815 7.377 0.438 N HA C CA CB H RESID 3 (F): ----- 0.099 ----- -0.400 -0.081 -0.475 RESID 4 (G): ----- ----- ----- 0.066 ----- 0.211 RESID 5 (V): ----- 0.030 ----- 0.663 0.079 0.316 RESID 6 (L): ----- 0.057 ----- -2.693 -0.579 -0.228 RESID 7 (A): ----- 0.176 ----- -0.263 0.428 0.265 RESID 8 (K): ----- 0.123 ----- -0.775 0.469 0.063 RESID 9 (V): ----- 0.111 ----- -0.906 1.244 0.343 RESID 10 (A): ----- 0.090 ----- -1.612 0.465 0.539 RESID 11 (A): ----- 0.008 ----- 0.197 -0.066 0.053 RESID 15 (G): ----- ----- ----- -3.015 ----- 0.121 RESID 16 (A): ----- 0.297 ----- -2.680 0.471 -0.180 RESID 17 (I): ----- 0.029 ----- 0.326 -0.070 0.044 RESID 18 (A): ----- -0.006 ----- 0.093 0.354 0.165 RESID 19 (E): ----- -0.041 ----- -0.230 -0.327 -0.351 RESID 20 (H): ----- -0.215 ----- 1.053 -1.484 0.438 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 18 Average Difference: -0.096 +/- 0.168 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: 1.372 ppm Count: 16 Average Difference: 0.589 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 0.658 ppm Count: 14 Average Difference: -0.132 +/- 0.669 ppm DATA CS_STAT_INFO HN RMS: 0.294 ppm Count: 15 Average Difference: -0.088 +/- 0.291 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.032 4.032 4.350 -0.318 RESID 2 (L): CA 57.749 57.749 57.427 0.322 RESID 2 (L): CB 42.564 42.564 41.817 0.747 RESID 3 (F): HA 4.342 4.342 4.677 -0.335 RESID 3 (F): CA 60.583 60.583 59.367 1.216 RESID 3 (F): CB 38.215 38.215 39.294 -1.079 RESID 3 (F): H 8.152 8.152 8.129 0.023 RESID 4 (G): CA 46.743 46.743 46.062 0.681 RESID 4 (G): H 8.056 8.056 7.572 0.484 RESID 5 (V): HA 3.802 3.802 3.782 0.020 RESID 5 (V): CA 65.719 65.719 65.014 0.705 RESID 5 (V): CB 32.054 32.054 31.933 0.121 RESID 5 (V): H 7.756 7.756 8.229 -0.473 RESID 6 (L): HA 4.018 4.018 4.098 -0.080 RESID 6 (L): CA 54.653 54.653 57.022 -2.369 RESID 6 (L): CB 41.250 41.250 41.854 -0.604 RESID 6 (L): H 8.001 8.001 7.510 0.491 RESID 7 (A): HA 4.036 4.036 4.023 0.013 RESID 7 (A): CA 54.677 54.677 54.528 0.149 RESID 7 (A): CB 18.396 18.396 18.092 0.304 RESID 7 (A): H 7.969 7.969 7.555 0.414 RESID 8 (K): HA 4.163 4.163 4.030 0.133 RESID 8 (K): CA 58.487 58.487 59.038 -0.551 RESID 8 (K): CB 32.853 32.853 32.099 0.754 RESID 8 (K): H 7.539 7.539 7.479 0.060 RESID 9 (V): HA 3.941 3.941 3.839 0.102 RESID 9 (V): CA 64.272 64.272 65.823 -1.551 RESID 9 (V): CB 32.154 32.154 31.009 1.145 RESID 9 (V): H 7.775 7.775 7.546 0.229 RESID 10 (A): HA 4.187 4.187 4.111 0.076 RESID 10 (A): CA 53.261 53.261 54.774 -1.513 RESID 10 (A): CB 18.992 18.992 18.402 0.590 RESID 10 (A): H 8.024 8.024 7.574 0.450 RESID 11 (A): HA 4.210 4.210 4.460 -0.250 RESID 11 (A): CA 53.176 53.176 51.664 1.512 RESID 11 (A): CB 19.058 19.058 19.348 -0.289 RESID 11 (A): H 7.574 7.574 7.539 0.035 RESID 15 (G): CA 43.727 43.727 46.612 -2.885 RESID 15 (G): H 8.644 8.644 8.382 0.262 RESID 16 (A): HA 4.265 4.265 3.823 0.442 RESID 16 (A): CA 52.234 52.234 54.807 -2.573 RESID 16 (A): CB 19.026 19.026 18.537 0.489 RESID 16 (A): H 7.924 7.924 8.026 -0.102 RESID 17 (I): HA 3.832 3.832 3.830 0.002 RESID 17 (I): CA 64.799 64.799 64.786 0.013 RESID 17 (I): CB 37.547 37.547 37.574 -0.027 RESID 17 (I): H 7.929 7.929 8.197 -0.268 RESID 18 (A): HA 4.092 4.092 4.022 0.070 RESID 18 (A): CA 55.128 55.128 55.001 0.127 RESID 18 (A): CB 18.343 18.343 18.072 0.271 RESID 18 (A): H 8.144 8.144 7.945 0.199 RESID 19 (E): HA 4.052 4.052 4.044 0.008 RESID 19 (E): CA 58.366 58.366 58.327 0.039 RESID 19 (E): CB 29.649 29.649 29.770 -0.121 RESID 19 (E): H 7.867 7.867 8.194 -0.327 RESID 20 (H): HA 4.287 4.287 4.523 -0.236 RESID 20 (H): CA 57.863 57.863 56.774 1.089 RESID 20 (H): CB 28.931 28.931 30.272 -1.341 RESID 20 (H): H 7.815 7.815 7.258 0.557 N HA C CA CB H RESID 3 (F): ----- -0.335 ----- 1.216 -1.079 0.023 RESID 4 (G): ----- ----- ----- 0.681 ----- 0.484 RESID 5 (V): ----- 0.020 ----- 0.705 0.121 -0.473 RESID 6 (L): ----- -0.080 ----- -2.369 -0.604 0.491 RESID 7 (A): ----- 0.013 ----- 0.149 0.304 0.414 RESID 8 (K): ----- 0.133 ----- -0.551 0.754 0.060 RESID 9 (V): ----- 0.102 ----- -1.551 1.145 0.229 RESID 10 (A): ----- 0.076 ----- -1.513 0.590 0.450 RESID 11 (A): ----- -0.250 ----- 1.512 -0.289 0.035 RESID 15 (G): ----- ----- ----- -2.885 ----- 0.262 RESID 16 (A): ----- 0.442 ----- -2.573 0.489 -0.102 RESID 17 (I): ----- 0.002 ----- 0.013 -0.027 -0.268 RESID 18 (A): ----- 0.070 ----- 0.127 0.271 0.199 RESID 19 (E): ----- 0.008 ----- 0.039 -0.121 -0.327 RESID 20 (H): ----- -0.236 ----- 1.089 -1.341 0.557 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: 18 Average Difference: -0.052 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.405 ppm Count: 16 Average Difference: 0.349 +/- 1.406 ppm DATA CS_STAT_INFO CB RMS: 0.688 ppm Count: 14 Average Difference: -0.069 +/- 0.711 ppm DATA CS_STAT_INFO HN RMS: 0.340 ppm Count: 15 Average Difference: -0.136 +/- 0.323 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.032 4.032 4.304 -0.272 RESID 2 (L): CA 57.749 57.749 56.480 1.269 RESID 2 (L): CB 42.564 42.564 41.846 0.718 RESID 3 (F): HA 4.342 4.342 4.227 0.115 RESID 3 (F): CA 60.583 60.583 61.054 -0.471 RESID 3 (F): CB 38.215 38.215 38.389 -0.174 RESID 3 (F): H 8.152 8.152 8.472 -0.320 RESID 4 (G): CA 46.743 46.743 46.942 -0.199 RESID 4 (G): H 8.056 8.056 7.968 0.088 RESID 5 (V): HA 3.802 3.802 3.745 0.057 RESID 5 (V): CA 65.719 65.719 65.139 0.580 RESID 5 (V): CB 32.054 32.054 31.102 0.953 RESID 5 (V): H 7.756 7.756 7.365 0.391 RESID 6 (L): HA 4.018 4.018 3.939 0.079 RESID 6 (L): CA 54.653 54.653 57.734 -3.082 RESID 6 (L): CB 41.250 41.250 41.502 -0.252 RESID 6 (L): H 8.001 8.001 7.588 0.413 RESID 7 (A): HA 4.036 4.036 4.105 -0.069 RESID 7 (A): CA 54.677 54.677 54.292 0.385 RESID 7 (A): CB 18.396 18.396 18.400 -0.004 RESID 7 (A): H 7.969 7.969 7.418 0.551 RESID 8 (K): HA 4.163 4.163 4.035 0.128 RESID 8 (K): CA 58.487 58.487 59.300 -0.812 RESID 8 (K): CB 32.853 32.853 32.358 0.495 RESID 8 (K): H 7.539 7.539 7.526 0.013 RESID 9 (V): HA 3.941 3.941 3.804 0.137 RESID 9 (V): CA 64.272 64.272 65.469 -1.197 RESID 9 (V): CB 32.154 32.154 30.969 1.185 RESID 9 (V): H 7.775 7.775 7.582 0.193 RESID 10 (A): HA 4.187 4.187 4.351 -0.164 RESID 10 (A): CA 53.261 53.261 53.385 -0.124 RESID 10 (A): CB 18.992 18.992 19.156 -0.164 RESID 10 (A): H 8.024 8.024 7.662 0.362 RESID 11 (A): HA 4.210 4.210 4.168 0.042 RESID 11 (A): CA 53.176 53.176 53.680 -0.504 RESID 11 (A): CB 19.058 19.058 19.064 -0.006 RESID 11 (A): H 7.574 7.574 7.875 -0.301 RESID 15 (G): CA 43.727 43.727 45.994 -2.267 RESID 15 (G): H 8.644 8.644 8.497 0.147 RESID 16 (A): HA 4.265 4.265 4.190 0.075 RESID 16 (A): CA 52.234 52.234 54.503 -2.269 RESID 16 (A): CB 19.026 19.026 18.419 0.607 RESID 16 (A): H 7.924 7.924 8.154 -0.230 RESID 17 (I): HA 3.832 3.832 3.776 0.056 RESID 17 (I): CA 64.799 64.799 63.093 1.706 RESID 17 (I): CB 37.547 37.547 36.217 1.330 RESID 17 (I): H 7.929 7.929 7.918 0.011 RESID 18 (A): HA 4.092 4.092 4.145 -0.053 RESID 18 (A): CA 55.128 55.128 55.224 -0.096 RESID 18 (A): CB 18.343 18.343 18.086 0.257 RESID 18 (A): H 8.144 8.144 7.909 0.235 RESID 19 (E): HA 4.052 4.052 4.137 -0.085 RESID 19 (E): CA 58.366 58.366 58.619 -0.253 RESID 19 (E): CB 29.649 29.649 29.852 -0.203 RESID 19 (E): H 7.867 7.867 8.314 -0.447 RESID 20 (H): HA 4.287 4.287 4.460 -0.173 RESID 20 (H): CA 57.863 57.863 56.847 1.016 RESID 20 (H): CB 28.931 28.931 30.537 -1.606 RESID 20 (H): H 7.815 7.815 7.505 0.310 N HA C CA CB H RESID 3 (F): ----- 0.115 ----- -0.471 -0.174 -0.320 RESID 4 (G): ----- ----- ----- -0.199 ----- 0.088 RESID 5 (V): ----- 0.057 ----- 0.580 0.953 0.391 RESID 6 (L): ----- 0.079 ----- -3.082 -0.252 0.413 RESID 7 (A): ----- -0.069 ----- 0.385 -0.004 0.551 RESID 8 (K): ----- 0.128 ----- -0.812 0.495 0.013 RESID 9 (V): ----- 0.137 ----- -1.197 1.185 0.193 RESID 10 (A): ----- -0.164 ----- -0.124 -0.164 0.362 RESID 11 (A): ----- 0.042 ----- -0.504 -0.006 -0.301 RESID 15 (G): ----- ----- ----- -2.267 ----- 0.147 RESID 16 (A): ----- 0.075 ----- -2.269 0.607 -0.230 RESID 17 (I): ----- 0.056 ----- 1.706 1.330 0.011 RESID 18 (A): ----- -0.053 ----- -0.096 0.257 0.235 RESID 19 (E): ----- -0.085 ----- -0.253 -0.203 -0.447 RESID 20 (H): ----- -0.173 ----- 1.016 -1.606 0.310 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.158 ppm Count: 18 Average Difference: -0.044 +/- 0.156 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: 1.335 ppm Count: 16 Average Difference: 0.395 +/- 1.317 ppm DATA CS_STAT_INFO CB RMS: 0.757 ppm Count: 14 Average Difference: -0.224 +/- 0.750 ppm DATA CS_STAT_INFO HN RMS: 0.308 ppm Count: 15 Average Difference: -0.094 +/- 0.303 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.032 4.032 4.185 -0.153 RESID 2 (L): CA 57.749 57.749 56.534 1.215 RESID 2 (L): CB 42.564 42.564 42.408 0.156 RESID 3 (F): HA 4.342 4.342 4.178 0.164 RESID 3 (F): CA 60.583 60.583 60.769 -0.186 RESID 3 (F): CB 38.215 38.215 38.515 -0.300 RESID 3 (F): H 8.152 8.152 8.410 -0.258 RESID 4 (G): CA 46.743 46.743 47.003 -0.260 RESID 4 (G): H 8.056 8.056 8.017 0.039 RESID 5 (V): HA 3.802 3.802 3.839 -0.037 RESID 5 (V): CA 65.719 65.719 65.110 0.609 RESID 5 (V): CB 32.054 32.054 31.458 0.596 RESID 5 (V): H 7.756 7.756 7.489 0.267 RESID 6 (L): HA 4.018 4.018 4.413 -0.395 RESID 6 (L): CA 54.653 54.653 56.854 -2.201 RESID 6 (L): CB 41.250 41.250 42.251 -1.001 RESID 6 (L): H 8.001 8.001 7.238 0.763 RESID 7 (A): HA 4.036 4.036 4.008 0.028 RESID 7 (A): CA 54.677 54.677 54.579 0.098 RESID 7 (A): CB 18.396 18.396 18.191 0.205 RESID 7 (A): H 7.969 7.969 7.893 0.076 RESID 8 (K): HA 4.163 4.163 4.025 0.138 RESID 8 (K): CA 58.487 58.487 59.279 -0.792 RESID 8 (K): CB 32.853 32.853 32.370 0.483 RESID 8 (K): H 7.539 7.539 8.066 -0.527 RESID 9 (V): HA 3.941 3.941 3.808 0.133 RESID 9 (V): CA 64.272 64.272 65.214 -0.942 RESID 9 (V): CB 32.154 32.154 31.846 0.308 RESID 9 (V): H 7.775 7.775 7.422 0.353 RESID 10 (A): HA 4.187 4.187 4.314 -0.127 RESID 10 (A): CA 53.261 53.261 53.871 -0.610 RESID 10 (A): CB 18.992 18.992 19.209 -0.217 RESID 10 (A): H 8.024 8.024 7.496 0.528 RESID 11 (A): HA 4.210 4.210 4.283 -0.073 RESID 11 (A): CA 53.176 53.176 53.715 -0.539 RESID 11 (A): CB 19.058 19.058 19.584 -0.526 RESID 11 (A): H 7.574 7.574 7.865 -0.291 RESID 15 (G): CA 43.727 43.727 47.301 -3.574 RESID 15 (G): H 8.644 8.644 8.539 0.105 RESID 16 (A): HA 4.265 4.265 3.897 0.368 RESID 16 (A): CA 52.234 52.234 54.802 -2.568 RESID 16 (A): CB 19.026 19.026 18.417 0.609 RESID 16 (A): H 7.924 7.924 7.577 0.347 RESID 17 (I): HA 3.832 3.832 3.729 0.103 RESID 17 (I): CA 64.799 64.799 64.300 0.499 RESID 17 (I): CB 37.547 37.547 37.572 -0.025 RESID 17 (I): H 7.929 7.929 7.960 -0.031 RESID 18 (A): HA 4.092 4.092 4.051 0.041 RESID 18 (A): CA 55.128 55.128 54.578 0.550 RESID 18 (A): CB 18.343 18.343 18.017 0.326 RESID 18 (A): H 8.144 8.144 7.723 0.421 RESID 19 (E): HA 4.052 4.052 4.068 -0.016 RESID 19 (E): CA 58.366 58.366 58.389 -0.023 RESID 19 (E): CB 29.649 29.649 29.826 -0.177 RESID 19 (E): H 7.867 7.867 8.008 -0.141 RESID 20 (H): HA 4.287 4.287 4.543 -0.256 RESID 20 (H): CA 57.863 57.863 56.670 1.193 RESID 20 (H): CB 28.931 28.931 30.717 -1.786 RESID 20 (H): H 7.815 7.815 7.446 0.369 N HA C CA CB H RESID 3 (F): ----- 0.164 ----- -0.186 -0.300 -0.258 RESID 4 (G): ----- ----- ----- -0.260 ----- 0.039 RESID 5 (V): ----- -0.037 ----- 0.609 0.596 0.267 RESID 6 (L): ----- -0.395 ----- -2.201 -1.001 0.763 RESID 7 (A): ----- 0.028 ----- 0.098 0.205 0.076 RESID 8 (K): ----- 0.138 ----- -0.792 0.483 -0.527 RESID 9 (V): ----- 0.133 ----- -0.942 0.308 0.353 RESID 10 (A): ----- -0.127 ----- -0.610 -0.217 0.528 RESID 11 (A): ----- -0.073 ----- -0.539 -0.526 -0.291 RESID 15 (G): ----- ----- ----- -3.574 ----- 0.105 RESID 16 (A): ----- 0.368 ----- -2.568 0.609 0.347 RESID 17 (I): ----- 0.103 ----- 0.499 -0.025 -0.031 RESID 18 (A): ----- 0.041 ----- 0.550 0.326 0.421 RESID 19 (E): ----- -0.016 ----- -0.023 -0.177 -0.141 RESID 20 (H): ----- -0.256 ----- 1.193 -1.786 0.369 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 18 Average Difference: -0.079 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.377 ppm Count: 16 Average Difference: 0.471 +/- 1.336 ppm DATA CS_STAT_INFO CB RMS: 0.647 ppm Count: 14 Average Difference: 0.097 +/- 0.664 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 15 Average Difference: -0.135 +/- 0.347 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.032 4.032 3.994 0.038 RESID 2 (L): CA 57.749 57.749 57.037 0.712 RESID 2 (L): CB 42.564 42.564 42.100 0.464 RESID 3 (F): HA 4.342 4.342 4.176 0.166 RESID 3 (F): CA 60.583 60.583 61.260 -0.677 RESID 3 (F): CB 38.215 38.215 38.609 -0.394 RESID 3 (F): H 8.152 8.152 8.513 -0.361 RESID 4 (G): CA 46.743 46.743 47.149 -0.406 RESID 4 (G): H 8.056 8.056 7.936 0.120 RESID 5 (V): HA 3.802 3.802 3.668 0.134 RESID 5 (V): CA 65.719 65.719 65.618 0.101 RESID 5 (V): CB 32.054 32.054 31.791 0.263 RESID 5 (V): H 7.756 7.756 7.118 0.638 RESID 6 (L): HA 4.018 4.018 3.819 0.199 RESID 6 (L): CA 54.653 54.653 58.076 -3.423 RESID 6 (L): CB 41.250 41.250 41.614 -0.364 RESID 6 (L): H 8.001 8.001 7.589 0.412 RESID 7 (A): HA 4.036 4.036 3.988 0.048 RESID 7 (A): CA 54.677 54.677 54.941 -0.264 RESID 7 (A): CB 18.396 18.396 18.149 0.247 RESID 7 (A): H 7.969 7.969 7.595 0.374 RESID 8 (K): HA 4.163 4.163 4.070 0.093 RESID 8 (K): CA 58.487 58.487 58.913 -0.426 RESID 8 (K): CB 32.853 32.853 32.183 0.670 RESID 8 (K): H 7.539 7.539 7.562 -0.023 RESID 9 (V): HA 3.941 3.941 3.796 0.145 RESID 9 (V): CA 64.272 64.272 66.252 -1.980 RESID 9 (V): CB 32.154 32.154 31.297 0.857 RESID 9 (V): H 7.775 7.775 7.616 0.159 RESID 10 (A): HA 4.187 4.187 4.067 0.120 RESID 10 (A): CA 53.261 53.261 54.997 -1.736 RESID 10 (A): CB 18.992 18.992 18.493 0.499 RESID 10 (A): H 8.024 8.024 7.565 0.459 RESID 11 (A): HA 4.210 4.210 4.284 -0.074 RESID 11 (A): CA 53.176 53.176 52.559 0.617 RESID 11 (A): CB 19.058 19.058 19.035 0.023 RESID 11 (A): H 7.574 7.574 7.714 -0.140 RESID 15 (G): CA 43.727 43.727 46.834 -3.107 RESID 15 (G): H 8.644 8.644 8.472 0.172 RESID 16 (A): HA 4.265 4.265 4.002 0.263 RESID 16 (A): CA 52.234 52.234 54.893 -2.659 RESID 16 (A): CB 19.026 19.026 18.386 0.640 RESID 16 (A): H 7.924 7.924 7.958 -0.034 RESID 17 (I): HA 3.832 3.832 3.832 0.000 RESID 17 (I): CA 64.799 64.799 64.391 0.408 RESID 17 (I): CB 37.547 37.547 37.615 -0.068 RESID 17 (I): H 7.929 7.929 7.843 0.086 RESID 18 (A): HA 4.092 4.092 4.160 -0.068 RESID 18 (A): CA 55.128 55.128 54.495 0.633 RESID 18 (A): CB 18.343 18.343 18.290 0.053 RESID 18 (A): H 8.144 8.144 7.754 0.390 RESID 19 (E): HA 4.052 4.052 4.064 -0.012 RESID 19 (E): CA 58.366 58.366 58.405 -0.039 RESID 19 (E): CB 29.649 29.649 29.810 -0.161 RESID 19 (E): H 7.867 7.867 8.038 -0.171 RESID 20 (H): HA 4.287 4.287 4.432 -0.145 RESID 20 (H): CA 57.863 57.863 56.932 0.931 RESID 20 (H): CB 28.931 28.931 30.853 -1.922 RESID 20 (H): H 7.815 7.815 7.435 0.380 N HA C CA CB H RESID 3 (F): ----- 0.166 ----- -0.677 -0.394 -0.361 RESID 4 (G): ----- ----- ----- -0.406 ----- 0.120 RESID 5 (V): ----- 0.134 ----- 0.101 0.263 0.638 RESID 6 (L): ----- 0.199 ----- -3.423 -0.364 0.412 RESID 7 (A): ----- 0.048 ----- -0.264 0.247 0.374 RESID 8 (K): ----- 0.093 ----- -0.426 0.670 -0.023 RESID 9 (V): ----- 0.145 ----- -1.980 0.857 0.159 RESID 10 (A): ----- 0.120 ----- -1.736 0.499 0.459 RESID 11 (A): ----- -0.074 ----- 0.617 0.023 -0.140 RESID 15 (G): ----- ----- ----- -3.107 ----- 0.172 RESID 16 (A): ----- 0.263 ----- -2.659 0.640 -0.034 RESID 17 (I): ----- 0.000 ----- 0.408 -0.068 0.086 RESID 18 (A): ----- -0.068 ----- 0.633 0.053 0.390 RESID 19 (E): ----- -0.012 ----- -0.039 -0.161 -0.171 RESID 20 (H): ----- -0.145 ----- 0.931 -1.922 0.380 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 18 Average Difference: -0.115 +/- 0.150 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: 16 Average Difference: 0.707 +/- 1.428 ppm DATA CS_STAT_INFO CB RMS: 0.666 ppm Count: 14 Average Difference: -0.058 +/- 0.688 ppm DATA CS_STAT_INFO HN RMS: 0.314 ppm Count: 15 Average Difference: -0.164 +/- 0.277 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.032 4.032 3.990 0.042 RESID 2 (L): CA 57.749 57.749 57.359 0.390 RESID 2 (L): CB 42.564 42.564 42.241 0.323 RESID 3 (F): HA 4.342 4.342 4.170 0.172 RESID 3 (F): CA 60.583 60.583 61.423 -0.840 RESID 3 (F): CB 38.215 38.215 38.523 -0.308 RESID 3 (F): H 8.152 8.152 8.584 -0.432 RESID 4 (G): CA 46.743 46.743 46.920 -0.177 RESID 4 (G): H 8.056 8.056 8.076 -0.020 RESID 5 (V): HA 3.802 3.802 3.698 0.104 RESID 5 (V): CA 65.719 65.719 65.374 0.345 RESID 5 (V): CB 32.054 32.054 31.826 0.228 RESID 5 (V): H 7.756 7.756 7.398 0.358 RESID 6 (L): HA 4.018 4.018 3.951 0.067 RESID 6 (L): CA 54.653 54.653 57.524 -2.871 RESID 6 (L): CB 41.250 41.250 41.795 -0.545 RESID 6 (L): H 8.001 8.001 7.847 0.154 RESID 7 (A): HA 4.036 4.036 4.273 -0.237 RESID 7 (A): CA 54.677 54.677 54.020 0.657 RESID 7 (A): CB 18.396 18.396 18.800 -0.405 RESID 7 (A): H 7.969 7.969 7.593 0.376 RESID 8 (K): HA 4.163 4.163 4.062 0.101 RESID 8 (K): CA 58.487 58.487 58.977 -0.490 RESID 8 (K): CB 32.853 32.853 32.178 0.675 RESID 8 (K): H 7.539 7.539 7.491 0.048 RESID 9 (V): HA 3.941 3.941 3.930 0.011 RESID 9 (V): CA 64.272 64.272 65.419 -1.147 RESID 9 (V): CB 32.154 32.154 31.741 0.413 RESID 9 (V): H 7.775 7.775 7.428 0.347 RESID 10 (A): HA 4.187 4.187 4.162 0.025 RESID 10 (A): CA 53.261 53.261 54.456 -1.195 RESID 10 (A): CB 18.992 18.992 18.970 0.023 RESID 10 (A): H 8.024 8.024 7.674 0.350 RESID 11 (A): HA 4.210 4.210 4.502 -0.292 RESID 11 (A): CA 53.176 53.176 52.386 0.790 RESID 11 (A): CB 19.058 19.058 19.964 -0.906 RESID 11 (A): H 7.574 7.574 7.542 0.032 RESID 15 (G): CA 43.727 43.727 47.149 -3.422 RESID 15 (G): H 8.644 8.644 8.657 -0.013 RESID 16 (A): HA 4.265 4.265 4.079 0.186 RESID 16 (A): CA 52.234 52.234 54.709 -2.474 RESID 16 (A): CB 19.026 19.026 18.419 0.607 RESID 16 (A): H 7.924 7.924 7.960 -0.036 RESID 17 (I): HA 3.832 3.832 3.772 0.060 RESID 17 (I): CA 64.799 64.799 64.802 -0.003 RESID 17 (I): CB 37.547 37.547 37.781 -0.234 RESID 17 (I): H 7.929 7.929 7.612 0.317 RESID 18 (A): HA 4.092 4.092 4.119 -0.027 RESID 18 (A): CA 55.128 55.128 54.858 0.270 RESID 18 (A): CB 18.343 18.343 18.084 0.259 RESID 18 (A): H 8.144 8.144 8.287 -0.143 RESID 19 (E): HA 4.052 4.052 4.122 -0.070 RESID 19 (E): CA 58.366 58.366 58.364 0.002 RESID 19 (E): CB 29.649 29.649 29.932 -0.283 RESID 19 (E): H 7.867 7.867 7.970 -0.103 RESID 20 (H): HA 4.287 4.287 4.421 -0.134 RESID 20 (H): CA 57.863 57.863 57.463 0.400 RESID 20 (H): CB 28.931 28.931 30.728 -1.797 RESID 20 (H): H 7.815 7.815 7.590 0.225 N HA C CA CB H RESID 3 (F): ----- 0.172 ----- -0.840 -0.308 -0.432 RESID 4 (G): ----- ----- ----- -0.177 ----- -0.020 RESID 5 (V): ----- 0.104 ----- 0.345 0.228 0.358 RESID 6 (L): ----- 0.067 ----- -2.871 -0.545 0.154 RESID 7 (A): ----- -0.237 ----- 0.657 -0.405 0.376 RESID 8 (K): ----- 0.101 ----- -0.490 0.675 0.048 RESID 9 (V): ----- 0.011 ----- -1.147 0.413 0.347 RESID 10 (A): ----- 0.025 ----- -1.195 0.023 0.350 RESID 11 (A): ----- -0.292 ----- 0.790 -0.906 0.032 RESID 15 (G): ----- ----- ----- -3.422 ----- -0.013 RESID 16 (A): ----- 0.186 ----- -2.474 0.607 -0.036 RESID 17 (I): ----- 0.060 ----- -0.003 -0.234 0.317 RESID 18 (A): ----- -0.027 ----- 0.270 0.259 -0.143 RESID 19 (E): ----- -0.070 ----- 0.002 -0.283 -0.103 RESID 20 (H): ----- -0.134 ----- 0.400 -1.797 0.225 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 18 Average Difference: -0.067 +/- 0.189 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: 1.400 ppm Count: 16 Average Difference: 0.610 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 0.652 ppm Count: 14 Average Difference: 0.139 +/- 0.661 ppm DATA CS_STAT_INFO HN RMS: 0.246 ppm Count: 15 Average Difference: -0.097 +/- 0.234 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.032 4.032 4.184 -0.152 RESID 2 (L): CA 57.749 57.749 56.952 0.797 RESID 2 (L): CB 42.564 42.564 42.057 0.506 RESID 3 (F): HA 4.342 4.342 4.590 -0.248 RESID 3 (F): CA 60.583 60.583 59.162 1.421 RESID 3 (F): CB 38.215 38.215 39.252 -1.037 RESID 3 (F): H 8.152 8.152 8.108 0.044 RESID 4 (G): CA 46.743 46.743 45.672 1.071 RESID 4 (G): H 8.056 8.056 7.552 0.504 RESID 5 (V): HA 3.802 3.802 3.820 -0.018 RESID 5 (V): CA 65.719 65.719 64.265 1.454 RESID 5 (V): CB 32.054 32.054 31.967 0.087 RESID 5 (V): H 7.756 7.756 8.108 -0.352 RESID 6 (L): HA 4.018 4.018 4.023 -0.005 RESID 6 (L): CA 54.653 54.653 57.002 -2.349 RESID 6 (L): CB 41.250 41.250 41.791 -0.541 RESID 6 (L): H 8.001 8.001 7.636 0.365 RESID 7 (A): HA 4.036 4.036 4.201 -0.165 RESID 7 (A): CA 54.677 54.677 53.834 0.842 RESID 7 (A): CB 18.396 18.396 18.446 -0.050 RESID 7 (A): H 7.969 7.969 7.629 0.340 RESID 8 (K): HA 4.163 4.163 4.071 0.092 RESID 8 (K): CA 58.487 58.487 58.635 -0.148 RESID 8 (K): CB 32.853 32.853 32.079 0.774 RESID 8 (K): H 7.539 7.539 7.621 -0.082 RESID 9 (V): HA 3.941 3.941 3.790 0.151 RESID 9 (V): CA 64.272 64.272 65.136 -0.864 RESID 9 (V): CB 32.154 32.154 31.415 0.739 RESID 9 (V): H 7.775 7.775 7.653 0.122 RESID 10 (A): HA 4.187 4.187 4.258 -0.071 RESID 10 (A): CA 53.261 53.261 54.031 -0.770 RESID 10 (A): CB 18.992 18.992 18.769 0.223 RESID 10 (A): H 8.024 8.024 7.634 0.390 RESID 11 (A): HA 4.210 4.210 4.281 -0.071 RESID 11 (A): CA 53.176 53.176 53.775 -0.599 RESID 11 (A): CB 19.058 19.058 19.682 -0.624 RESID 11 (A): H 7.574 7.574 7.522 0.052 RESID 15 (G): CA 43.727 43.727 47.290 -3.563 RESID 15 (G): H 8.644 8.644 7.771 0.873 RESID 16 (A): HA 4.265 4.265 3.901 0.364 RESID 16 (A): CA 52.234 52.234 55.169 -2.935 RESID 16 (A): CB 19.026 19.026 17.858 1.168 RESID 16 (A): H 7.924 7.924 7.435 0.489 RESID 17 (I): HA 3.832 3.832 3.810 0.022 RESID 17 (I): CA 64.799 64.799 64.696 0.103 RESID 17 (I): CB 37.547 37.547 37.599 -0.051 RESID 17 (I): H 7.929 7.929 8.011 -0.082 RESID 18 (A): HA 4.092 4.092 4.090 0.002 RESID 18 (A): CA 55.128 55.128 55.056 0.072 RESID 18 (A): CB 18.343 18.343 17.996 0.347 RESID 18 (A): H 8.144 8.144 7.917 0.227 RESID 19 (E): HA 4.052 4.052 4.066 -0.014 RESID 19 (E): CA 58.366 58.366 58.590 -0.224 RESID 19 (E): CB 29.649 29.649 29.864 -0.215 RESID 19 (E): H 7.867 7.867 8.290 -0.423 RESID 20 (H): HA 4.287 4.287 4.372 -0.085 RESID 20 (H): CA 57.863 57.863 57.899 -0.036 RESID 20 (H): CB 28.931 28.931 30.280 -1.349 RESID 20 (H): H 7.815 7.815 7.462 0.353 N HA C CA CB H RESID 3 (F): ----- -0.248 ----- 1.421 -1.037 0.044 RESID 4 (G): ----- ----- ----- 1.071 ----- 0.504 RESID 5 (V): ----- -0.018 ----- 1.454 0.087 -0.352 RESID 6 (L): ----- -0.005 ----- -2.349 -0.541 0.365 RESID 7 (A): ----- -0.165 ----- 0.842 -0.050 0.340 RESID 8 (K): ----- 0.092 ----- -0.148 0.774 -0.082 RESID 9 (V): ----- 0.151 ----- -0.864 0.739 0.122 RESID 10 (A): ----- -0.071 ----- -0.770 0.223 0.390 RESID 11 (A): ----- -0.071 ----- -0.599 -0.624 0.052 RESID 15 (G): ----- ----- ----- -3.563 ----- 0.873 RESID 16 (A): ----- 0.364 ----- -2.935 1.168 0.489 RESID 17 (I): ----- 0.022 ----- 0.103 -0.051 -0.082 RESID 18 (A): ----- 0.002 ----- 0.072 0.347 0.227 RESID 19 (E): ----- -0.014 ----- -0.224 -0.215 -0.423 RESID 20 (H): ----- -0.085 ----- -0.036 -1.349 0.353 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 18 Average Difference: -0.046 +/- 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: 1.484 ppm Count: 16 Average Difference: 0.358 +/- 1.488 ppm DATA CS_STAT_INFO CB RMS: 0.685 ppm Count: 14 Average Difference: 0.002 +/- 0.711 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 15 Average Difference: -0.188 +/- 0.342 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.032 4.032 4.259 -0.227 RESID 2 (L): CA 57.749 57.749 57.284 0.465 RESID 2 (L): CB 42.564 42.564 42.233 0.331 RESID 3 (F): HA 4.342 4.342 4.647 -0.305 RESID 3 (F): CA 60.583 60.583 59.950 0.632 RESID 3 (F): CB 38.215 38.215 38.807 -0.592 RESID 3 (F): H 8.152 8.152 8.119 0.033 RESID 4 (G): CA 46.743 46.743 46.012 0.731 RESID 4 (G): H 8.056 8.056 8.279 -0.223 RESID 5 (V): HA 3.802 3.802 3.938 -0.136 RESID 5 (V): CA 65.719 65.719 64.948 0.771 RESID 5 (V): CB 32.054 32.054 32.054 0.000 RESID 5 (V): H 7.756 7.756 8.119 -0.363 RESID 6 (L): HA 4.018 4.018 3.941 0.077 RESID 6 (L): CA 54.653 54.653 57.528 -2.875 RESID 6 (L): CB 41.250 41.250 41.691 -0.441 RESID 6 (L): H 8.001 8.001 7.436 0.565 RESID 7 (A): HA 4.036 4.036 3.997 0.039 RESID 7 (A): CA 54.677 54.677 54.717 -0.040 RESID 7 (A): CB 18.396 18.396 18.064 0.332 RESID 7 (A): H 7.969 7.969 7.919 0.050 RESID 8 (K): HA 4.163 4.163 4.053 0.110 RESID 8 (K): CA 58.487 58.487 58.559 -0.072 RESID 8 (K): CB 32.853 32.853 32.064 0.789 RESID 8 (K): H 7.539 7.539 7.653 -0.114 RESID 9 (V): HA 3.941 3.941 3.872 0.069 RESID 9 (V): CA 64.272 64.272 65.843 -1.571 RESID 9 (V): CB 32.154 32.154 31.425 0.729 RESID 9 (V): H 7.775 7.775 7.286 0.489 RESID 10 (A): HA 4.187 4.187 4.135 0.052 RESID 10 (A): CA 53.261 53.261 54.634 -1.373 RESID 10 (A): CB 18.992 18.992 18.234 0.758 RESID 10 (A): H 8.024 8.024 7.568 0.456 RESID 11 (A): HA 4.210 4.210 4.325 -0.115 RESID 11 (A): CA 53.176 53.176 52.492 0.683 RESID 11 (A): CB 19.058 19.058 19.070 -0.012 RESID 11 (A): H 7.574 7.574 7.403 0.171 RESID 15 (G): CA 43.727 43.727 46.848 -3.121 RESID 15 (G): H 8.644 8.644 8.259 0.385 RESID 16 (A): HA 4.265 4.265 4.138 0.127 RESID 16 (A): CA 52.234 52.234 54.558 -2.324 RESID 16 (A): CB 19.026 19.026 18.419 0.607 RESID 16 (A): H 7.924 7.924 8.107 -0.183 RESID 17 (I): HA 3.832 3.832 3.910 -0.078 RESID 17 (I): CA 64.799 64.799 64.379 0.420 RESID 17 (I): CB 37.547 37.547 37.504 0.043 RESID 17 (I): H 7.929 7.929 8.025 -0.096 RESID 18 (A): HA 4.092 4.092 4.137 -0.045 RESID 18 (A): CA 55.128 55.128 55.033 0.095 RESID 18 (A): CB 18.343 18.343 17.997 0.346 RESID 18 (A): H 8.144 8.144 7.674 0.470 RESID 19 (E): HA 4.052 4.052 4.044 0.008 RESID 19 (E): CA 58.366 58.366 58.649 -0.283 RESID 19 (E): CB 29.649 29.649 29.647 0.002 RESID 19 (E): H 7.867 7.867 7.803 0.064 RESID 20 (H): HA 4.287 4.287 4.369 -0.082 RESID 20 (H): CA 57.863 57.863 58.055 -0.192 RESID 20 (H): CB 28.931 28.931 30.431 -1.500 RESID 20 (H): H 7.815 7.815 7.504 0.311 N HA C CA CB H RESID 3 (F): ----- -0.305 ----- 0.632 -0.592 0.033 RESID 4 (G): ----- ----- ----- 0.731 ----- -0.223 RESID 5 (V): ----- -0.136 ----- 0.771 0.000 -0.363 RESID 6 (L): ----- 0.077 ----- -2.875 -0.441 0.565 RESID 7 (A): ----- 0.039 ----- -0.040 0.332 0.050 RESID 8 (K): ----- 0.110 ----- -0.072 0.789 -0.114 RESID 9 (V): ----- 0.069 ----- -1.571 0.729 0.489 RESID 10 (A): ----- 0.052 ----- -1.373 0.758 0.456 RESID 11 (A): ----- -0.115 ----- 0.683 -0.012 0.171 RESID 15 (G): ----- ----- ----- -3.121 ----- 0.385 RESID 16 (A): ----- 0.127 ----- -2.324 0.607 -0.183 RESID 17 (I): ----- -0.078 ----- 0.420 0.043 -0.096 RESID 18 (A): ----- -0.045 ----- 0.095 0.346 0.470 RESID 19 (E): ----- 0.008 ----- -0.283 0.002 0.064 RESID 20 (H): ----- -0.082 ----- -0.192 -1.500 0.311 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 18 Average Difference: -0.026 +/- 0.171 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.376 ppm Count: 16 Average Difference: 0.503 +/- 1.322 ppm DATA CS_STAT_INFO CB RMS: 0.611 ppm Count: 14 Average Difference: -0.100 +/- 0.626 ppm DATA CS_STAT_INFO HN RMS: 0.317 ppm Count: 15 Average Difference: -0.134 +/- 0.297 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.032 4.032 4.169 -0.137 RESID 2 (L): CA 57.749 57.749 55.992 1.757 RESID 2 (L): CB 42.564 42.564 42.034 0.530 RESID 3 (F): HA 4.342 4.342 4.180 0.162 RESID 3 (F): CA 60.583 60.583 61.469 -0.886 RESID 3 (F): CB 38.215 38.215 38.631 -0.416 RESID 3 (F): H 8.152 8.152 8.562 -0.410 RESID 4 (G): CA 46.743 46.743 47.049 -0.306 RESID 4 (G): H 8.056 8.056 8.169 -0.113 RESID 5 (V): HA 3.802 3.802 3.965 -0.163 RESID 5 (V): CA 65.719 65.719 63.745 1.974 RESID 5 (V): CB 32.054 32.054 31.520 0.534 RESID 5 (V): H 7.756 7.756 7.559 0.197 RESID 6 (L): HA 4.018 4.018 4.425 -0.406 RESID 6 (L): CA 54.653 54.653 56.877 -2.224 RESID 6 (L): CB 41.250 41.250 41.954 -0.704 RESID 6 (L): H 8.001 8.001 7.449 0.552 RESID 7 (A): HA 4.036 4.036 4.128 -0.092 RESID 7 (A): CA 54.677 54.677 54.697 -0.020 RESID 7 (A): CB 18.396 18.396 18.295 0.101 RESID 7 (A): H 7.969 7.969 8.304 -0.335 RESID 8 (K): HA 4.163 4.163 4.100 0.063 RESID 8 (K): CA 58.487 58.487 58.837 -0.350 RESID 8 (K): CB 32.853 32.853 32.145 0.708 RESID 8 (K): H 7.539 7.539 7.643 -0.104 RESID 9 (V): HA 3.941 3.941 3.843 0.098 RESID 9 (V): CA 64.272 64.272 65.730 -1.458 RESID 9 (V): CB 32.154 32.154 30.836 1.318 RESID 9 (V): H 7.775 7.775 7.453 0.322 RESID 10 (A): HA 4.187 4.187 4.106 0.081 RESID 10 (A): CA 53.261 53.261 54.711 -1.450 RESID 10 (A): CB 18.992 18.992 18.115 0.877 RESID 10 (A): H 8.024 8.024 7.513 0.511 RESID 11 (A): HA 4.210 4.210 4.250 -0.040 RESID 11 (A): CA 53.176 53.176 53.279 -0.103 RESID 11 (A): CB 19.058 19.058 19.204 -0.146 RESID 11 (A): H 7.574 7.574 7.412 0.162 RESID 15 (G): CA 43.727 43.727 46.114 -2.387 RESID 15 (G): H 8.644 8.644 8.498 0.146 RESID 16 (A): HA 4.265 4.265 4.293 -0.028 RESID 16 (A): CA 52.234 52.234 53.995 -1.761 RESID 16 (A): CB 19.026 19.026 18.895 0.130 RESID 16 (A): H 7.924 7.924 8.376 -0.452 RESID 17 (I): HA 3.832 3.832 3.844 -0.012 RESID 17 (I): CA 64.799 64.799 63.551 1.248 RESID 17 (I): CB 37.547 37.547 36.757 0.790 RESID 17 (I): H 7.929 7.929 8.269 -0.340 RESID 18 (A): HA 4.092 4.092 4.156 -0.064 RESID 18 (A): CA 55.128 55.128 54.864 0.265 RESID 18 (A): CB 18.343 18.343 18.401 -0.058 RESID 18 (A): H 8.144 8.144 7.595 0.549 RESID 19 (E): HA 4.052 4.052 4.055 -0.003 RESID 19 (E): CA 58.366 58.366 58.377 -0.011 RESID 19 (E): CB 29.649 29.649 29.884 -0.235 RESID 19 (E): H 7.867 7.867 8.302 -0.435 RESID 20 (H): HA 4.287 4.287 4.514 -0.227 RESID 20 (H): CA 57.863 57.863 57.468 0.395 RESID 20 (H): CB 28.931 28.931 30.811 -1.880 RESID 20 (H): H 7.815 7.815 7.613 0.202 N HA C CA CB H RESID 3 (F): ----- 0.162 ----- -0.886 -0.416 -0.410 RESID 4 (G): ----- ----- ----- -0.306 ----- -0.113 RESID 5 (V): ----- -0.163 ----- 1.974 0.534 0.197 RESID 6 (L): ----- -0.406 ----- -2.224 -0.704 0.552 RESID 7 (A): ----- -0.092 ----- -0.020 0.101 -0.335 RESID 8 (K): ----- 0.063 ----- -0.350 0.708 -0.104 RESID 9 (V): ----- 0.098 ----- -1.458 1.318 0.322 RESID 10 (A): ----- 0.081 ----- -1.450 0.877 0.511 RESID 11 (A): ----- -0.040 ----- -0.103 -0.146 0.162 RESID 15 (G): ----- ----- ----- -2.387 ----- 0.146 RESID 16 (A): ----- -0.028 ----- -1.761 0.130 -0.452 RESID 17 (I): ----- -0.012 ----- 1.248 0.790 -0.340 RESID 18 (A): ----- -0.064 ----- 0.265 -0.058 0.549 RESID 19 (E): ----- -0.003 ----- -0.011 -0.235 -0.435 RESID 20 (H): ----- -0.227 ----- 0.395 -1.880 0.202 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.158 ppm Count: 18 Average Difference: 0.007 +/- 0.162 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: 1.317 ppm Count: 16 Average Difference: 0.332 +/- 1.316 ppm DATA CS_STAT_INFO CB RMS: 0.780 ppm Count: 14 Average Difference: -0.111 +/- 0.801 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 15 Average Difference: -0.030 +/- 0.368 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.032 4.032 4.252 -0.220 RESID 2 (L): CA 57.749 57.749 56.252 1.498 RESID 2 (L): CB 42.564 42.564 42.402 0.162 RESID 3 (F): HA 4.342 4.342 4.174 0.168 RESID 3 (F): CA 60.583 60.583 60.694 -0.111 RESID 3 (F): CB 38.215 38.215 38.536 -0.321 RESID 3 (F): H 8.152 8.152 8.467 -0.315 RESID 4 (G): CA 46.743 46.743 46.327 0.416 RESID 4 (G): H 8.056 8.056 7.903 0.153 RESID 5 (V): HA 3.802 3.802 3.866 -0.064 RESID 5 (V): CA 65.719 65.719 64.851 0.868 RESID 5 (V): CB 32.054 32.054 31.701 0.353 RESID 5 (V): H 7.756 7.756 7.490 0.266 RESID 6 (L): HA 4.018 4.018 3.994 0.024 RESID 6 (L): CA 54.653 54.653 57.341 -2.688 RESID 6 (L): CB 41.250 41.250 41.347 -0.097 RESID 6 (L): H 8.001 8.001 8.438 -0.437 RESID 7 (A): HA 4.036 4.036 3.920 0.116 RESID 7 (A): CA 54.677 54.677 55.047 -0.370 RESID 7 (A): CB 18.396 18.396 17.986 0.409 RESID 7 (A): H 7.969 7.969 7.990 -0.021 RESID 8 (K): HA 4.163 4.163 4.069 0.094 RESID 8 (K): CA 58.487 58.487 59.145 -0.658 RESID 8 (K): CB 32.853 32.853 32.099 0.754 RESID 8 (K): H 7.539 7.539 7.580 -0.041 RESID 9 (V): HA 3.941 3.941 4.030 -0.089 RESID 9 (V): CA 64.272 64.272 64.004 0.268 RESID 9 (V): CB 32.154 32.154 31.854 0.300 RESID 9 (V): H 7.775 7.775 7.321 0.454 RESID 10 (A): HA 4.187 4.187 3.941 0.246 RESID 10 (A): CA 53.261 53.261 55.093 -1.832 RESID 10 (A): CB 18.992 18.992 18.158 0.834 RESID 10 (A): H 8.024 8.024 7.568 0.456 RESID 11 (A): HA 4.210 4.210 4.061 0.149 RESID 11 (A): CA 53.176 53.176 53.970 -0.794 RESID 11 (A): CB 19.058 19.058 19.202 -0.144 RESID 11 (A): H 7.574 7.574 7.648 -0.074 RESID 15 (G): CA 43.727 43.727 47.277 -3.550 RESID 15 (G): H 8.644 8.644 8.332 0.312 RESID 16 (A): HA 4.265 4.265 3.858 0.407 RESID 16 (A): CA 52.234 52.234 54.773 -2.539 RESID 16 (A): CB 19.026 19.026 18.068 0.958 RESID 16 (A): H 7.924 7.924 6.737 1.187 RESID 17 (I): HA 3.832 3.832 3.671 0.161 RESID 17 (I): CA 64.799 64.799 64.511 0.288 RESID 17 (I): CB 37.547 37.547 37.669 -0.122 RESID 17 (I): H 7.929 7.929 8.043 -0.114 RESID 18 (A): HA 4.092 4.092 4.042 0.050 RESID 18 (A): CA 55.128 55.128 55.023 0.104 RESID 18 (A): CB 18.343 18.343 18.061 0.282 RESID 18 (A): H 8.144 8.144 7.917 0.227 RESID 19 (E): HA 4.052 4.052 4.080 -0.028 RESID 19 (E): CA 58.366 58.366 58.352 0.014 RESID 19 (E): CB 29.649 29.649 29.976 -0.327 RESID 19 (E): H 7.867 7.867 8.056 -0.189 RESID 20 (H): HA 4.287 4.287 4.473 -0.186 RESID 20 (H): CA 57.863 57.863 56.890 0.973 RESID 20 (H): CB 28.931 28.931 31.241 -2.310 RESID 20 (H): H 7.815 7.815 7.615 0.200 N HA C CA CB H RESID 3 (F): ----- 0.168 ----- -0.111 -0.321 -0.315 RESID 4 (G): ----- ----- ----- 0.416 ----- 0.153 RESID 5 (V): ----- -0.064 ----- 0.868 0.353 0.266 RESID 6 (L): ----- 0.024 ----- -2.688 -0.097 -0.437 RESID 7 (A): ----- 0.116 ----- -0.370 0.409 -0.021 RESID 8 (K): ----- 0.094 ----- -0.658 0.754 -0.041 RESID 9 (V): ----- -0.089 ----- 0.268 0.300 0.454 RESID 10 (A): ----- 0.246 ----- -1.832 0.834 0.456 RESID 11 (A): ----- 0.149 ----- -0.794 -0.144 -0.074 RESID 15 (G): ----- ----- ----- -3.550 ----- 0.312 RESID 16 (A): ----- 0.407 ----- -2.539 0.958 1.187 RESID 17 (I): ----- 0.161 ----- 0.288 -0.122 -0.114 RESID 18 (A): ----- 0.050 ----- 0.104 0.282 0.227 RESID 19 (E): ----- -0.028 ----- 0.014 -0.327 -0.189 RESID 20 (H): ----- -0.186 ----- 0.973 -2.310 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: 0.215 ppm Count: 18 Average Difference: -0.108 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.482 ppm Count: 16 Average Difference: 0.507 +/- 1.438 ppm DATA CS_STAT_INFO CB RMS: 0.768 ppm Count: 14 Average Difference: -0.052 +/- 0.795 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 15 Average Difference: -0.138 +/- 0.394 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.032 4.032 4.329 -0.297 RESID 2 (L): CA 57.749 57.749 56.058 1.691 RESID 2 (L): CB 42.564 42.564 42.034 0.530 RESID 3 (F): HA 4.342 4.342 4.157 0.185 RESID 3 (F): CA 60.583 60.583 61.063 -0.480 RESID 3 (F): CB 38.215 38.215 38.389 -0.174 RESID 3 (F): H 8.152 8.152 8.394 -0.242 RESID 4 (G): CA 46.743 46.743 46.896 -0.153 RESID 4 (G): H 8.056 8.056 8.353 -0.297 RESID 5 (V): HA 3.802 3.802 3.860 -0.058 RESID 5 (V): CA 65.719 65.719 63.712 2.007 RESID 5 (V): CB 32.054 32.054 31.981 0.073 RESID 5 (V): H 7.756 7.756 7.351 0.405 RESID 6 (L): HA 4.018 4.018 3.873 0.145 RESID 6 (L): CA 54.653 54.653 58.142 -3.489 RESID 6 (L): CB 41.250 41.250 41.622 -0.372 RESID 6 (L): H 8.001 8.001 7.956 0.045 RESID 7 (A): HA 4.036 4.036 4.008 0.028 RESID 7 (A): CA 54.677 54.677 54.771 -0.094 RESID 7 (A): CB 18.396 18.396 18.145 0.251 RESID 7 (A): H 7.969 7.969 7.598 0.371 RESID 8 (K): HA 4.163 4.163 4.084 0.079 RESID 8 (K): CA 58.487 58.487 58.761 -0.274 RESID 8 (K): CB 32.853 32.853 32.027 0.826 RESID 8 (K): H 7.539 7.539 7.832 -0.293 RESID 9 (V): HA 3.941 3.941 3.830 0.111 RESID 9 (V): CA 64.272 64.272 65.321 -1.049 RESID 9 (V): CB 32.154 32.154 31.178 0.976 RESID 9 (V): H 7.775 7.775 7.427 0.348 RESID 10 (A): HA 4.187 4.187 4.226 -0.039 RESID 10 (A): CA 53.261 53.261 54.171 -0.910 RESID 10 (A): CB 18.992 18.992 19.022 -0.030 RESID 10 (A): H 8.024 8.024 7.526 0.498 RESID 11 (A): HA 4.210 4.210 4.370 -0.160 RESID 11 (A): CA 53.176 53.176 53.251 -0.075 RESID 11 (A): CB 19.058 19.058 19.553 -0.495 RESID 11 (A): H 7.574 7.574 7.361 0.213 RESID 15 (G): CA 43.727 43.727 47.197 -3.470 RESID 15 (G): H 8.644 8.644 7.935 0.709 RESID 16 (A): HA 4.265 4.265 3.983 0.282 RESID 16 (A): CA 52.234 52.234 54.638 -2.404 RESID 16 (A): CB 19.026 19.026 18.541 0.484 RESID 16 (A): H 7.924 7.924 7.549 0.375 RESID 17 (I): HA 3.832 3.832 3.803 0.029 RESID 17 (I): CA 64.799 64.799 64.601 0.198 RESID 17 (I): CB 37.547 37.547 37.510 0.037 RESID 17 (I): H 7.929 7.929 8.206 -0.277 RESID 18 (A): HA 4.092 4.092 4.056 0.036 RESID 18 (A): CA 55.128 55.128 54.978 0.150 RESID 18 (A): CB 18.343 18.343 17.957 0.386 RESID 18 (A): H 8.144 8.144 7.611 0.533 RESID 19 (E): HA 4.052 4.052 4.050 0.002 RESID 19 (E): CA 58.366 58.366 58.775 -0.409 RESID 19 (E): CB 29.649 29.649 29.659 -0.010 RESID 19 (E): H 7.867 7.867 7.858 0.009 RESID 20 (H): HA 4.287 4.287 4.409 -0.122 RESID 20 (H): CA 57.863 57.863 58.035 -0.172 RESID 20 (H): CB 28.931 28.931 30.521 -1.590 RESID 20 (H): H 7.815 7.815 7.573 0.242 N HA C CA CB H RESID 3 (F): ----- 0.185 ----- -0.480 -0.174 -0.242 RESID 4 (G): ----- ----- ----- -0.153 ----- -0.297 RESID 5 (V): ----- -0.058 ----- 2.007 0.073 0.405 RESID 6 (L): ----- 0.145 ----- -3.489 -0.372 0.045 RESID 7 (A): ----- 0.028 ----- -0.094 0.251 0.371 RESID 8 (K): ----- 0.079 ----- -0.274 0.826 -0.293 RESID 9 (V): ----- 0.111 ----- -1.049 0.976 0.348 RESID 10 (A): ----- -0.039 ----- -0.910 -0.030 0.498 RESID 11 (A): ----- -0.160 ----- -0.075 -0.495 0.213 RESID 15 (G): ----- ----- ----- -3.470 ----- 0.709 RESID 16 (A): ----- 0.282 ----- -2.404 0.484 0.375 RESID 17 (I): ----- 0.029 ----- 0.198 0.037 -0.277 RESID 18 (A): ----- 0.036 ----- 0.150 0.386 0.533 RESID 19 (E): ----- 0.002 ----- -0.409 -0.010 0.009 RESID 20 (H): ----- -0.122 ----- -0.172 -1.590 0.242 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 18 Average Difference: -0.077 +/- 0.180 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: 1.569 ppm Count: 16 Average Difference: 0.558 +/- 1.515 ppm DATA CS_STAT_INFO CB RMS: 0.616 ppm Count: 14 Average Difference: -0.064 +/- 0.636 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 15 Average Difference: -0.176 +/- 0.333 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.032 4.032 4.410 -0.378 RESID 2 (L): CA 57.749 57.749 55.754 1.995 RESID 2 (L): CB 42.564 42.564 41.833 0.731 RESID 3 (F): HA 4.342 4.342 4.198 0.144 RESID 3 (F): CA 60.583 60.583 60.573 0.010 RESID 3 (F): CB 38.215 38.215 38.721 -0.506 RESID 3 (F): H 8.152 8.152 8.522 -0.370 RESID 4 (G): CA 46.743 46.743 46.245 0.498 RESID 4 (G): H 8.056 8.056 7.620 0.436 RESID 5 (V): HA 3.802 3.802 3.911 -0.109 RESID 5 (V): CA 65.719 65.719 64.076 1.643 RESID 5 (V): CB 32.054 32.054 31.621 0.433 RESID 5 (V): H 7.756 7.756 7.305 0.451 RESID 6 (L): HA 4.018 4.018 3.982 0.036 RESID 6 (L): CA 54.653 54.653 57.288 -2.635 RESID 6 (L): CB 41.250 41.250 41.365 -0.115 RESID 6 (L): H 8.001 8.001 8.499 -0.498 RESID 7 (A): HA 4.036 4.036 3.960 0.076 RESID 7 (A): CA 54.677 54.677 54.993 -0.316 RESID 7 (A): CB 18.396 18.396 17.989 0.407 RESID 7 (A): H 7.969 7.969 7.781 0.188 RESID 8 (K): HA 4.163 4.163 4.102 0.061 RESID 8 (K): CA 58.487 58.487 58.812 -0.325 RESID 8 (K): CB 32.853 32.853 32.026 0.827 RESID 8 (K): H 7.539 7.539 7.517 0.022 RESID 9 (V): HA 3.941 3.941 3.840 0.101 RESID 9 (V): CA 64.272 64.272 65.723 -1.451 RESID 9 (V): CB 32.154 32.154 30.892 1.262 RESID 9 (V): H 7.775 7.775 7.611 0.164 RESID 10 (A): HA 4.187 4.187 4.276 -0.089 RESID 10 (A): CA 53.261 53.261 53.863 -0.602 RESID 10 (A): CB 18.992 18.992 18.983 0.009 RESID 10 (A): H 8.024 8.024 7.599 0.425 RESID 11 (A): HA 4.210 4.210 4.284 -0.074 RESID 11 (A): CA 53.176 53.176 53.873 -0.697 RESID 11 (A): CB 19.058 19.058 19.685 -0.627 RESID 11 (A): H 7.574 7.574 8.141 -0.567 RESID 15 (G): CA 43.727 43.727 47.561 -3.834 RESID 15 (G): H 8.644 8.644 7.977 0.667 RESID 16 (A): HA 4.265 4.265 4.048 0.217 RESID 16 (A): CA 52.234 52.234 54.846 -2.612 RESID 16 (A): CB 19.026 19.026 18.203 0.823 RESID 16 (A): H 7.924 7.924 7.970 -0.046 RESID 17 (I): HA 3.832 3.832 3.564 0.268 RESID 17 (I): CA 64.799 64.799 64.868 -0.069 RESID 17 (I): CB 37.547 37.547 37.526 0.021 RESID 17 (I): H 7.929 7.929 7.833 0.096 RESID 18 (A): HA 4.092 4.092 4.135 -0.043 RESID 18 (A): CA 55.128 55.128 54.906 0.222 RESID 18 (A): CB 18.343 18.343 18.169 0.174 RESID 18 (A): H 8.144 8.144 8.043 0.101 RESID 19 (E): HA 4.052 4.052 4.084 -0.032 RESID 19 (E): CA 58.366 58.366 58.439 -0.073 RESID 19 (E): CB 29.649 29.649 29.966 -0.317 RESID 19 (E): H 7.867 7.867 7.944 -0.077 RESID 20 (H): HA 4.287 4.287 4.472 -0.185 RESID 20 (H): CA 57.863 57.863 56.810 1.053 RESID 20 (H): CB 28.931 28.931 31.103 -2.172 RESID 20 (H): H 7.815 7.815 7.417 0.398 N HA C CA CB H RESID 3 (F): ----- 0.144 ----- 0.010 -0.506 -0.370 RESID 4 (G): ----- ----- ----- 0.498 ----- 0.436 RESID 5 (V): ----- -0.109 ----- 1.643 0.433 0.451 RESID 6 (L): ----- 0.036 ----- -2.635 -0.115 -0.498 RESID 7 (A): ----- 0.076 ----- -0.316 0.407 0.188 RESID 8 (K): ----- 0.061 ----- -0.325 0.827 0.022 RESID 9 (V): ----- 0.101 ----- -1.451 1.262 0.164 RESID 10 (A): ----- -0.089 ----- -0.602 0.009 0.425 RESID 11 (A): ----- -0.074 ----- -0.697 -0.627 -0.567 RESID 15 (G): ----- ----- ----- -3.834 ----- 0.667 RESID 16 (A): ----- 0.217 ----- -2.612 0.823 -0.046 RESID 17 (I): ----- 0.268 ----- -0.069 0.021 0.096 RESID 18 (A): ----- -0.043 ----- 0.222 0.174 0.101 RESID 19 (E): ----- -0.032 ----- -0.073 -0.317 -0.077 RESID 20 (H): ----- -0.185 ----- 1.053 -2.172 0.398 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 18 Average Difference: -0.055 +/- 0.207 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: 1.576 ppm Count: 16 Average Difference: 0.450 +/- 1.560 ppm DATA CS_STAT_INFO CB RMS: 0.817 ppm Count: 14 Average Difference: -0.068 +/- 0.845 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 15 Average Difference: -0.093 +/- 0.363 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.032 4.032 4.139 -0.107 RESID 2 (L): CA 57.749 57.749 56.337 1.412 RESID 2 (L): CB 42.564 42.564 41.969 0.595 RESID 3 (F): HA 4.342 4.342 4.186 0.156 RESID 3 (F): CA 60.583 60.583 61.422 -0.839 RESID 3 (F): CB 38.215 38.215 38.552 -0.337 RESID 3 (F): H 8.152 8.152 8.583 -0.431 RESID 4 (G): CA 46.743 46.743 47.159 -0.416 RESID 4 (G): H 8.056 8.056 7.865 0.191 RESID 5 (V): HA 3.802 3.802 3.818 -0.016 RESID 5 (V): CA 65.719 65.719 65.351 0.368 RESID 5 (V): CB 32.054 32.054 31.301 0.753 RESID 5 (V): H 7.756 7.756 7.586 0.170 RESID 6 (L): HA 4.018 4.018 4.424 -0.406 RESID 6 (L): CA 54.653 54.653 56.842 -2.189 RESID 6 (L): CB 41.250 41.250 42.202 -0.952 RESID 6 (L): H 8.001 8.001 7.183 0.818 RESID 7 (A): HA 4.036 4.036 4.085 -0.049 RESID 7 (A): CA 54.677 54.677 54.633 0.044 RESID 7 (A): CB 18.396 18.396 18.337 0.059 RESID 7 (A): H 7.969 7.969 8.209 -0.240 RESID 8 (K): HA 4.163 4.163 4.052 0.111 RESID 8 (K): CA 58.487 58.487 59.241 -0.754 RESID 8 (K): CB 32.853 32.853 32.467 0.387 RESID 8 (K): H 7.539 7.539 8.219 -0.680 RESID 9 (V): HA 3.941 3.941 3.994 -0.053 RESID 9 (V): CA 64.272 64.272 64.957 -0.685 RESID 9 (V): CB 32.154 32.154 31.914 0.240 RESID 9 (V): H 7.775 7.775 7.341 0.434 RESID 10 (A): HA 4.187 4.187 4.182 0.005 RESID 10 (A): CA 53.261 53.261 54.412 -1.151 RESID 10 (A): CB 18.992 18.992 18.940 0.052 RESID 10 (A): H 8.024 8.024 7.453 0.571 RESID 11 (A): HA 4.210 4.210 4.443 -0.233 RESID 11 (A): CA 53.176 53.176 52.376 0.800 RESID 11 (A): CB 19.058 19.058 19.887 -0.829 RESID 11 (A): H 7.574 7.574 7.532 0.042 RESID 15 (G): CA 43.727 43.727 47.080 -3.353 RESID 15 (G): H 8.644 8.644 8.621 0.023 RESID 16 (A): HA 4.265 4.265 3.968 0.297 RESID 16 (A): CA 52.234 52.234 54.675 -2.441 RESID 16 (A): CB 19.026 19.026 18.616 0.410 RESID 16 (A): H 7.924 7.924 7.997 -0.073 RESID 17 (I): HA 3.832 3.832 3.782 0.050 RESID 17 (I): CA 64.799 64.799 64.828 -0.029 RESID 17 (I): CB 37.547 37.547 37.751 -0.204 RESID 17 (I): H 7.929 7.929 7.931 -0.002 RESID 18 (A): HA 4.092 4.092 4.037 0.055 RESID 18 (A): CA 55.128 55.128 55.130 -0.002 RESID 18 (A): CB 18.343 18.343 18.030 0.312 RESID 18 (A): H 8.144 8.144 8.422 -0.278 RESID 19 (E): HA 4.052 4.052 4.069 -0.017 RESID 19 (E): CA 58.366 58.366 58.377 -0.011 RESID 19 (E): CB 29.649 29.649 29.975 -0.326 RESID 19 (E): H 7.867 7.867 8.096 -0.229 RESID 20 (H): HA 4.287 4.287 4.531 -0.244 RESID 20 (H): CA 57.863 57.863 57.351 0.512 RESID 20 (H): CB 28.931 28.931 30.894 -1.963 RESID 20 (H): H 7.815 7.815 7.617 0.198 N HA C CA CB H RESID 3 (F): ----- 0.156 ----- -0.839 -0.337 -0.431 RESID 4 (G): ----- ----- ----- -0.416 ----- 0.191 RESID 5 (V): ----- -0.016 ----- 0.368 0.753 0.170 RESID 6 (L): ----- -0.406 ----- -2.189 -0.952 0.818 RESID 7 (A): ----- -0.049 ----- 0.044 0.059 -0.240 RESID 8 (K): ----- 0.111 ----- -0.754 0.387 -0.680 RESID 9 (V): ----- -0.053 ----- -0.685 0.240 0.434 RESID 10 (A): ----- 0.005 ----- -1.151 0.052 0.571 RESID 11 (A): ----- -0.233 ----- 0.800 -0.829 0.042 RESID 15 (G): ----- ----- ----- -3.353 ----- 0.023 RESID 16 (A): ----- 0.297 ----- -2.441 0.410 -0.073 RESID 17 (I): ----- 0.050 ----- -0.029 -0.204 -0.002 RESID 18 (A): ----- 0.055 ----- -0.002 0.312 -0.278 RESID 19 (E): ----- -0.017 ----- -0.011 -0.326 -0.229 RESID 20 (H): ----- -0.244 ----- 0.512 -1.963 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 18 Average Difference: -0.048 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.329 ppm Count: 16 Average Difference: 0.546 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 0.713 ppm Count: 14 Average Difference: 0.129 +/- 0.727 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 15 Average Difference: -0.034 +/- 0.388 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.032 4.032 4.259 -0.227 RESID 2 (L): CA 57.749 57.749 57.237 0.512 RESID 2 (L): CB 42.564 42.564 41.427 1.137 RESID 3 (F): HA 4.342 4.342 4.268 0.074 RESID 3 (F): CA 60.583 60.583 60.408 0.175 RESID 3 (F): CB 38.215 38.215 38.397 -0.182 RESID 3 (F): H 8.152 8.152 8.368 -0.216 RESID 4 (G): CA 46.743 46.743 46.534 0.209 RESID 4 (G): H 8.056 8.056 8.422 -0.366 RESID 5 (V): HA 3.802 3.802 4.037 -0.235 RESID 5 (V): CA 65.719 65.719 63.438 2.281 RESID 5 (V): CB 32.054 32.054 31.698 0.356 RESID 5 (V): H 7.756 7.756 7.393 0.363 RESID 6 (L): HA 4.018 4.018 4.436 -0.418 RESID 6 (L): CA 54.653 54.653 56.978 -2.325 RESID 6 (L): CB 41.250 41.250 41.947 -0.697 RESID 6 (L): H 8.001 8.001 7.944 0.057 RESID 7 (A): HA 4.036 4.036 4.063 -0.027 RESID 7 (A): CA 54.677 54.677 54.639 0.038 RESID 7 (A): CB 18.396 18.396 18.121 0.275 RESID 7 (A): H 7.969 7.969 7.645 0.324 RESID 8 (K): HA 4.163 4.163 4.055 0.108 RESID 8 (K): CA 58.487 58.487 58.802 -0.315 RESID 8 (K): CB 32.853 32.853 32.062 0.791 RESID 8 (K): H 7.539 7.539 7.716 -0.177 RESID 9 (V): HA 3.941 3.941 3.806 0.135 RESID 9 (V): CA 64.272 64.272 65.855 -1.583 RESID 9 (V): CB 32.154 32.154 31.583 0.571 RESID 9 (V): H 7.775 7.775 7.404 0.371 RESID 10 (A): HA 4.187 4.187 4.010 0.177 RESID 10 (A): CA 53.261 53.261 54.772 -1.511 RESID 10 (A): CB 18.992 18.992 18.103 0.889 RESID 10 (A): H 8.024 8.024 7.612 0.412 RESID 11 (A): HA 4.210 4.210 4.249 -0.039 RESID 11 (A): CA 53.176 53.176 53.545 -0.369 RESID 11 (A): CB 19.058 19.058 19.331 -0.273 RESID 11 (A): H 7.574 7.574 7.462 0.112 RESID 15 (G): CA 43.727 43.727 47.799 -4.072 RESID 15 (G): H 8.644 8.644 8.358 0.286 RESID 16 (A): HA 4.265 4.265 4.229 0.036 RESID 16 (A): CA 52.234 52.234 54.931 -2.697 RESID 16 (A): CB 19.026 19.026 18.510 0.516 RESID 16 (A): H 7.924 7.924 7.938 -0.014 RESID 17 (I): HA 3.832 3.832 3.684 0.148 RESID 17 (I): CA 64.799 64.799 64.346 0.453 RESID 17 (I): CB 37.547 37.547 37.682 -0.135 RESID 17 (I): H 7.929 7.929 7.977 -0.048 RESID 18 (A): HA 4.092 4.092 4.033 0.059 RESID 18 (A): CA 55.128 55.128 55.308 -0.180 RESID 18 (A): CB 18.343 18.343 17.945 0.398 RESID 18 (A): H 8.144 8.144 8.411 -0.267 RESID 19 (E): HA 4.052 4.052 4.163 -0.111 RESID 19 (E): CA 58.366 58.366 58.688 -0.321 RESID 19 (E): CB 29.649 29.649 29.923 -0.274 RESID 19 (E): H 7.867 7.867 8.210 -0.343 RESID 20 (H): HA 4.287 4.287 4.536 -0.249 RESID 20 (H): CA 57.863 57.863 56.643 1.220 RESID 20 (H): CB 28.931 28.931 30.731 -1.800 RESID 20 (H): H 7.815 7.815 7.604 0.211 N HA C CA CB H RESID 3 (F): ----- 0.074 ----- 0.175 -0.182 -0.216 RESID 4 (G): ----- ----- ----- 0.209 ----- -0.366 RESID 5 (V): ----- -0.235 ----- 2.281 0.356 0.363 RESID 6 (L): ----- -0.418 ----- -2.325 -0.697 0.057 RESID 7 (A): ----- -0.027 ----- 0.038 0.275 0.324 RESID 8 (K): ----- 0.108 ----- -0.315 0.791 -0.177 RESID 9 (V): ----- 0.135 ----- -1.583 0.571 0.371 RESID 10 (A): ----- 0.177 ----- -1.511 0.889 0.412 RESID 11 (A): ----- -0.039 ----- -0.369 -0.273 0.112 RESID 15 (G): ----- ----- ----- -4.072 ----- 0.286 RESID 16 (A): ----- 0.036 ----- -2.697 0.516 -0.014 RESID 17 (I): ----- 0.148 ----- 0.453 -0.135 -0.048 RESID 18 (A): ----- 0.059 ----- -0.180 0.398 -0.267 RESID 19 (E): ----- -0.111 ----- -0.321 -0.274 -0.343 RESID 20 (H): ----- -0.249 ----- 1.220 -1.800 0.211 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 18 Average Difference: -0.005 +/- 0.187 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: 1.614 ppm Count: 16 Average Difference: 0.530 +/- 1.574 ppm DATA CS_STAT_INFO CB RMS: 0.736 ppm Count: 14 Average Difference: -0.112 +/- 0.755 ppm DATA CS_STAT_INFO HN RMS: 0.270 ppm Count: 15 Average Difference: -0.047 +/- 0.275 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.032 4.032 4.244 -0.212 RESID 2 (L): CA 57.749 57.749 56.361 1.388 RESID 2 (L): CB 42.564 42.564 41.535 1.028 RESID 3 (F): HA 4.342 4.342 4.606 -0.264 RESID 3 (F): CA 60.583 60.583 59.397 1.186 RESID 3 (F): CB 38.215 38.215 39.237 -1.022 RESID 3 (F): H 8.152 8.152 8.149 0.003 RESID 4 (G): CA 46.743 46.743 46.084 0.659 RESID 4 (G): H 8.056 8.056 7.576 0.480 RESID 5 (V): HA 3.802 3.802 3.852 -0.050 RESID 5 (V): CA 65.719 65.719 64.787 0.932 RESID 5 (V): CB 32.054 32.054 32.122 -0.068 RESID 5 (V): H 7.756 7.756 8.182 -0.426 RESID 6 (L): HA 4.018 4.018 4.403 -0.385 RESID 6 (L): CA 54.653 54.653 56.878 -2.225 RESID 6 (L): CB 41.250 41.250 42.216 -0.966 RESID 6 (L): H 8.001 8.001 7.403 0.598 RESID 7 (A): HA 4.036 4.036 4.048 -0.012 RESID 7 (A): CA 54.677 54.677 54.575 0.102 RESID 7 (A): CB 18.396 18.396 17.895 0.501 RESID 7 (A): H 7.969 7.969 7.452 0.516 RESID 8 (K): HA 4.163 4.163 4.030 0.133 RESID 8 (K): CA 58.487 58.487 58.868 -0.381 RESID 8 (K): CB 32.853 32.853 32.066 0.787 RESID 8 (K): H 7.539 7.539 7.662 -0.123 RESID 9 (V): HA 3.941 3.941 3.821 0.120 RESID 9 (V): CA 64.272 64.272 65.445 -1.173 RESID 9 (V): CB 32.154 32.154 31.560 0.594 RESID 9 (V): H 7.775 7.775 7.351 0.424 RESID 10 (A): HA 4.187 4.187 3.975 0.212 RESID 10 (A): CA 53.261 53.261 54.875 -1.614 RESID 10 (A): CB 18.992 18.992 18.094 0.898 RESID 10 (A): H 8.024 8.024 7.484 0.540 RESID 11 (A): HA 4.210 4.210 4.162 0.048 RESID 11 (A): CA 53.176 53.176 54.086 -0.909 RESID 11 (A): CB 19.058 19.058 19.250 -0.192 RESID 11 (A): H 7.574 7.574 7.580 -0.006 RESID 15 (G): CA 43.727 43.727 47.007 -3.280 RESID 15 (G): H 8.644 8.644 8.188 0.456 RESID 16 (A): HA 4.265 4.265 4.053 0.212 RESID 16 (A): CA 52.234 52.234 54.660 -2.425 RESID 16 (A): CB 19.026 19.026 18.370 0.656 RESID 16 (A): H 7.924 7.924 8.183 -0.259 RESID 17 (I): HA 3.832 3.832 3.723 0.109 RESID 17 (I): CA 64.799 64.799 63.309 1.490 RESID 17 (I): CB 37.547 37.547 36.186 1.361 RESID 17 (I): H 7.929 7.929 7.793 0.136 RESID 18 (A): HA 4.092 4.092 4.109 -0.017 RESID 18 (A): CA 55.128 55.128 55.150 -0.022 RESID 18 (A): CB 18.343 18.343 18.064 0.279 RESID 18 (A): H 8.144 8.144 7.805 0.339 RESID 19 (E): HA 4.052 4.052 4.050 0.002 RESID 19 (E): CA 58.366 58.366 58.748 -0.382 RESID 19 (E): CB 29.649 29.649 29.691 -0.042 RESID 19 (E): H 7.867 7.867 8.047 -0.180 RESID 20 (H): HA 4.287 4.287 4.436 -0.149 RESID 20 (H): CA 57.863 57.863 57.791 0.072 RESID 20 (H): CB 28.931 28.931 30.812 -1.881 RESID 20 (H): H 7.815 7.815 7.689 0.126 N HA C CA CB H RESID 3 (F): ----- -0.264 ----- 1.186 -1.022 0.003 RESID 4 (G): ----- ----- ----- 0.659 ----- 0.480 RESID 5 (V): ----- -0.050 ----- 0.932 -0.068 -0.426 RESID 6 (L): ----- -0.385 ----- -2.225 -0.966 0.598 RESID 7 (A): ----- -0.012 ----- 0.102 0.501 0.516 RESID 8 (K): ----- 0.133 ----- -0.381 0.787 -0.123 RESID 9 (V): ----- 0.120 ----- -1.173 0.594 0.424 RESID 10 (A): ----- 0.212 ----- -1.614 0.898 0.540 RESID 11 (A): ----- 0.048 ----- -0.909 -0.192 -0.006 RESID 15 (G): ----- ----- ----- -3.280 ----- 0.456 RESID 16 (A): ----- 0.212 ----- -2.425 0.656 -0.259 RESID 17 (I): ----- 0.109 ----- 1.490 1.361 0.136 RESID 18 (A): ----- -0.017 ----- -0.022 0.279 0.339 RESID 19 (E): ----- 0.002 ----- -0.382 -0.042 -0.180 RESID 20 (H): ----- -0.149 ----- 0.072 -1.881 0.126 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 18 Average Difference: -0.032 +/- 0.189 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: 1.448 ppm Count: 16 Average Difference: 0.411 +/- 1.434 ppm DATA CS_STAT_INFO CB RMS: 0.887 ppm Count: 14 Average Difference: -0.138 +/- 0.909 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 15 Average Difference: -0.175 +/- 0.329 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.032 4.032 4.207 -0.175 RESID 2 (L): CA 57.749 57.749 56.447 1.302 RESID 2 (L): CB 42.564 42.564 42.255 0.308 RESID 3 (F): HA 4.342 4.342 4.189 0.153 RESID 3 (F): CA 60.583 60.583 60.763 -0.180 RESID 3 (F): CB 38.215 38.215 38.496 -0.281 RESID 3 (F): H 8.152 8.152 8.478 -0.326 RESID 4 (G): CA 46.743 46.743 46.716 0.027 RESID 4 (G): H 8.056 8.056 7.843 0.213 RESID 5 (V): HA 3.802 3.802 3.715 0.087 RESID 5 (V): CA 65.719 65.719 65.282 0.437 RESID 5 (V): CB 32.054 32.054 31.887 0.168 RESID 5 (V): H 7.756 7.756 7.221 0.535 RESID 6 (L): HA 4.018 4.018 3.947 0.071 RESID 6 (L): CA 54.653 54.653 57.804 -3.151 RESID 6 (L): CB 41.250 41.250 41.791 -0.541 RESID 6 (L): H 8.001 8.001 7.985 0.016 RESID 7 (A): HA 4.036 4.036 4.131 -0.095 RESID 7 (A): CA 54.677 54.677 53.955 0.722 RESID 7 (A): CB 18.396 18.396 18.571 -0.175 RESID 7 (A): H 7.969 7.969 7.468 0.501 RESID 8 (K): HA 4.163 4.163 4.026 0.137 RESID 8 (K): CA 58.487 58.487 58.891 -0.404 RESID 8 (K): CB 32.853 32.853 32.240 0.613 RESID 8 (K): H 7.539 7.539 7.585 -0.046 RESID 9 (V): HA 3.941 3.941 3.720 0.221 RESID 9 (V): CA 64.272 64.272 65.966 -1.694 RESID 9 (V): CB 32.154 32.154 31.605 0.549 RESID 9 (V): H 7.775 7.775 7.583 0.192 RESID 10 (A): HA 4.187 4.187 4.075 0.112 RESID 10 (A): CA 53.261 53.261 54.323 -1.062 RESID 10 (A): CB 18.992 18.992 18.289 0.703 RESID 10 (A): H 8.024 8.024 7.728 0.296 RESID 11 (A): HA 4.210 4.210 4.511 -0.301 RESID 11 (A): CA 53.176 53.176 51.813 1.363 RESID 11 (A): CB 19.058 19.058 19.679 -0.621 RESID 11 (A): H 7.574 7.574 7.635 -0.061 RESID 15 (G): CA 43.727 43.727 46.952 -3.225 RESID 15 (G): H 8.644 8.644 8.525 0.119 RESID 16 (A): HA 4.265 4.265 4.000 0.265 RESID 16 (A): CA 52.234 52.234 54.308 -2.074 RESID 16 (A): CB 19.026 19.026 18.455 0.571 RESID 16 (A): H 7.924 7.924 8.218 -0.294 RESID 17 (I): HA 3.832 3.832 3.751 0.081 RESID 17 (I): CA 64.799 64.799 64.235 0.564 RESID 17 (I): CB 37.547 37.547 37.503 0.044 RESID 17 (I): H 7.929 7.929 8.117 -0.188 RESID 18 (A): HA 4.092 4.092 4.102 -0.010 RESID 18 (A): CA 55.128 55.128 54.858 0.270 RESID 18 (A): CB 18.343 18.343 18.086 0.257 RESID 18 (A): H 8.144 8.144 7.528 0.616 RESID 19 (E): HA 4.052 4.052 4.072 -0.020 RESID 19 (E): CA 58.366 58.366 58.342 0.024 RESID 19 (E): CB 29.649 29.649 29.863 -0.214 RESID 19 (E): H 7.867 7.867 7.922 -0.055 RESID 20 (H): HA 4.287 4.287 4.493 -0.206 RESID 20 (H): CA 57.863 57.863 57.163 0.700 RESID 20 (H): CB 28.931 28.931 30.189 -1.258 RESID 20 (H): H 7.815 7.815 7.410 0.405 N HA C CA CB H RESID 3 (F): ----- 0.153 ----- -0.180 -0.281 -0.326 RESID 4 (G): ----- ----- ----- 0.027 ----- 0.213 RESID 5 (V): ----- 0.087 ----- 0.437 0.168 0.535 RESID 6 (L): ----- 0.071 ----- -3.151 -0.541 0.016 RESID 7 (A): ----- -0.095 ----- 0.722 -0.175 0.501 RESID 8 (K): ----- 0.137 ----- -0.404 0.613 -0.046 RESID 9 (V): ----- 0.221 ----- -1.694 0.549 0.192 RESID 10 (A): ----- 0.112 ----- -1.062 0.703 0.296 RESID 11 (A): ----- -0.301 ----- 1.363 -0.621 -0.061 RESID 15 (G): ----- ----- ----- -3.225 ----- 0.119 RESID 16 (A): ----- 0.265 ----- -2.074 0.571 -0.294 RESID 17 (I): ----- 0.081 ----- 0.564 0.044 -0.188 RESID 18 (A): ----- -0.010 ----- 0.270 0.257 0.616 RESID 19 (E): ----- -0.020 ----- 0.024 -0.214 -0.055 RESID 20 (H): ----- -0.206 ----- 0.700 -1.258 0.405 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 18 Average Difference: -0.073 +/- 0.183 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: 1.457 ppm Count: 16 Average Difference: 0.399 +/- 1.448 ppm DATA CS_STAT_INFO CB RMS: 0.541 ppm Count: 14 Average Difference: -0.009 +/- 0.562 ppm DATA CS_STAT_INFO HN RMS: 0.316 ppm Count: 15 Average Difference: -0.128 +/- 0.299 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.032 4.032 4.609 -0.577 RESID 2 (L): CA 57.749 57.749 55.248 2.501 RESID 2 (L): CB 42.564 42.564 42.864 -0.300 RESID 3 (F): HA 4.342 4.342 4.221 0.121 RESID 3 (F): CA 60.583 60.583 60.962 -0.380 RESID 3 (F): CB 38.215 38.215 38.349 -0.133 RESID 3 (F): H 8.152 8.152 8.478 -0.326 RESID 4 (G): CA 46.743 46.743 47.033 -0.290 RESID 4 (G): H 8.056 8.056 8.797 -0.741 RESID 5 (V): HA 3.802 3.802 3.884 -0.082 RESID 5 (V): CA 65.719 65.719 64.329 1.390 RESID 5 (V): CB 32.054 32.054 31.635 0.419 RESID 5 (V): H 7.756 7.756 7.559 0.197 RESID 6 (L): HA 4.018 4.018 3.942 0.076 RESID 6 (L): CA 54.653 54.653 57.847 -3.194 RESID 6 (L): CB 41.250 41.250 41.534 -0.284 RESID 6 (L): H 8.001 8.001 7.788 0.213 RESID 7 (A): HA 4.036 4.036 4.091 -0.055 RESID 7 (A): CA 54.677 54.677 54.339 0.338 RESID 7 (A): CB 18.396 18.396 18.355 0.041 RESID 7 (A): H 7.969 7.969 7.579 0.390 RESID 8 (K): HA 4.163 4.163 4.041 0.122 RESID 8 (K): CA 58.487 58.487 59.370 -0.883 RESID 8 (K): CB 32.853 32.853 32.471 0.383 RESID 8 (K): H 7.539 7.539 7.420 0.119 RESID 9 (V): HA 3.941 3.941 3.817 0.124 RESID 9 (V): CA 64.272 64.272 65.777 -1.505 RESID 9 (V): CB 32.154 32.154 31.077 1.077 RESID 9 (V): H 7.775 7.775 7.451 0.324 RESID 10 (A): HA 4.187 4.187 4.099 0.088 RESID 10 (A): CA 53.261 53.261 54.853 -1.592 RESID 10 (A): CB 18.992 18.992 18.440 0.552 RESID 10 (A): H 8.024 8.024 7.836 0.188 RESID 11 (A): HA 4.210 4.210 4.442 -0.232 RESID 11 (A): CA 53.176 53.176 51.950 1.226 RESID 11 (A): CB 19.058 19.058 19.147 -0.089 RESID 11 (A): H 7.574 7.574 7.348 0.226 RESID 15 (G): CA 43.727 43.727 46.893 -3.166 RESID 15 (G): H 8.644 8.644 8.269 0.375 RESID 16 (A): HA 4.265 4.265 3.932 0.333 RESID 16 (A): CA 52.234 52.234 54.331 -2.097 RESID 16 (A): CB 19.026 19.026 18.331 0.695 RESID 16 (A): H 7.924 7.924 8.036 -0.112 RESID 17 (I): HA 3.832 3.832 3.781 0.051 RESID 17 (I): CA 64.799 64.799 64.145 0.654 RESID 17 (I): CB 37.547 37.547 37.251 0.296 RESID 17 (I): H 7.929 7.929 7.950 -0.021 RESID 18 (A): HA 4.092 4.092 3.894 0.198 RESID 18 (A): CA 55.128 55.128 54.660 0.468 RESID 18 (A): CB 18.343 18.343 18.034 0.309 RESID 18 (A): H 8.144 8.144 7.430 0.714 RESID 19 (E): HA 4.052 4.052 4.028 0.024 RESID 19 (E): CA 58.366 58.366 58.195 0.171 RESID 19 (E): CB 29.649 29.649 29.859 -0.210 RESID 19 (E): H 7.867 7.867 7.784 0.083 RESID 20 (H): HA 4.287 4.287 4.590 -0.303 RESID 20 (H): CA 57.863 57.863 57.266 0.598 RESID 20 (H): CB 28.931 28.931 30.862 -1.931 RESID 20 (H): H 7.815 7.815 7.502 0.313 N HA C CA CB H RESID 3 (F): ----- 0.121 ----- -0.380 -0.133 -0.326 RESID 4 (G): ----- ----- ----- -0.290 ----- -0.741 RESID 5 (V): ----- -0.082 ----- 1.390 0.419 0.197 RESID 6 (L): ----- 0.076 ----- -3.194 -0.284 0.213 RESID 7 (A): ----- -0.055 ----- 0.338 0.041 0.390 RESID 8 (K): ----- 0.122 ----- -0.883 0.383 0.119 RESID 9 (V): ----- 0.124 ----- -1.505 1.077 0.324 RESID 10 (A): ----- 0.088 ----- -1.592 0.552 0.188 RESID 11 (A): ----- -0.232 ----- 1.226 -0.089 0.226 RESID 15 (G): ----- ----- ----- -3.166 ----- 0.375 RESID 16 (A): ----- 0.333 ----- -2.097 0.695 -0.112 RESID 17 (I): ----- 0.051 ----- 0.654 0.296 -0.021 RESID 18 (A): ----- 0.198 ----- 0.468 0.309 0.714 RESID 19 (E): ----- 0.024 ----- 0.171 -0.210 0.083 RESID 20 (H): ----- -0.303 ----- 0.598 -1.931 0.313 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 18 Average Difference: -0.043 +/- 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: 1.606 ppm Count: 16 Average Difference: 0.360 +/- 1.617 ppm DATA CS_STAT_INFO CB RMS: 0.677 ppm Count: 14 Average Difference: -0.059 +/- 0.700 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 15 Average Difference: -0.130 +/- 0.340 ppm