For BMRB entry 17908: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.724 4.724 4.719 0.005 RESID 2 (C): H 7.866 7.866 8.194 -0.328 RESID 3 (V): HA 4.013 4.013 4.075 -0.062 RESID 3 (V): H 9.431 9.431 9.464 -0.033 RESID 4 (T): HA 4.623 4.623 4.526 0.097 RESID 4 (T): H 7.982 7.982 7.689 0.293 RESID 5 (H): HA 4.182 4.182 4.449 -0.267 RESID 5 (H): H 8.195 8.195 8.535 -0.340 RESID 6 (E): HA 4.003 4.003 3.836 0.167 RESID 6 (E): H 8.521 8.521 7.883 0.638 RESID 7 (D): HA 4.450 4.450 4.437 0.013 RESID 7 (D): H 7.563 7.563 8.500 -0.937 RESID 8 (C): HA 4.806 4.806 4.830 -0.024 RESID 8 (C): H 7.880 7.880 7.717 0.163 RESID 9 (T): HA 3.881 3.881 3.938 -0.057 RESID 9 (T): H 7.657 7.657 7.921 -0.264 RESID 10 (L): HA 4.185 4.185 4.177 0.008 RESID 10 (L): H 7.974 7.974 7.913 0.061 RESID 11 (L): HA 4.181 4.181 4.268 -0.087 RESID 11 (L): H 7.435 7.435 7.322 0.113 RESID 12 (C): HA 4.279 4.279 4.214 0.065 RESID 12 (C): H 7.868 7.868 8.608 -0.740 RESID 13 (Y): HA 4.368 4.368 4.529 -0.161 RESID 13 (Y): H 8.567 8.567 7.797 0.770 RESID 14 (D): HA 4.824 4.824 4.442 0.382 RESID 14 (D): H 7.421 7.421 8.184 -0.763 RESID 15 (T): HA 4.461 4.461 4.387 0.074 RESID 15 (T): H 8.561 8.561 8.533 0.028 RESID 16 (I): HA 4.175 4.175 3.640 0.535 RESID 16 (I): H 8.442 8.442 9.128 -0.686 RESID 18 (T): HA 4.460 4.460 4.613 -0.153 RESID 18 (T): H 7.432 7.432 7.871 -0.439 RESID 19 (C): HA 4.837 4.837 4.531 0.306 RESID 19 (C): H 8.590 8.590 7.973 0.617 RESID 20 (V): HA 4.155 4.155 4.429 -0.274 RESID 20 (V): H 8.966 8.966 8.525 0.441 RESID 21 (D): HA 4.197 4.197 4.390 -0.193 RESID 21 (D): H 9.233 9.233 9.130 0.103 RESID 22 (G): H 7.878 7.878 8.297 -0.419 RESID 23 (K): HA 4.836 4.836 4.634 0.202 RESID 23 (K): H 7.758 7.758 8.102 -0.344 RESID 24 (C): HA 5.040 5.040 4.547 0.493 RESID 24 (C): H 8.644 8.644 8.730 -0.086 RESID 25 (K): HA 4.511 4.511 4.515 -0.004 RESID 25 (K): H 9.542 9.542 8.948 0.594 RESID 26 (C): HA 5.162 5.162 4.639 0.523 RESID 26 (C): H 8.747 8.747 8.706 0.041 N HA C CA CB H RESID 3 (V): ----- -0.062 ----- ----- ----- -0.033 RESID 4 (T): ----- 0.097 ----- ----- ----- 0.293 RESID 5 (H): ----- -0.267 ----- ----- ----- -0.340 RESID 6 (E): ----- 0.167 ----- ----- ----- 0.638 RESID 7 (D): ----- 0.013 ----- ----- ----- -0.937 RESID 8 (C): ----- -0.024 ----- ----- ----- 0.163 RESID 9 (T): ----- -0.057 ----- ----- ----- -0.264 RESID 10 (L): ----- 0.008 ----- ----- ----- 0.061 RESID 11 (L): ----- -0.087 ----- ----- ----- 0.113 RESID 12 (C): ----- 0.065 ----- ----- ----- -0.740 RESID 13 (Y): ----- -0.161 ----- ----- ----- 0.770 RESID 14 (D): ----- 0.382 ----- ----- ----- -0.763 RESID 15 (T): ----- 0.074 ----- ----- ----- 0.028 RESID 16 (I): ----- 0.535 ----- ----- ----- -0.686 RESID 18 (T): ----- -0.153 ----- ----- ----- -0.439 RESID 19 (C): ----- 0.306 ----- ----- ----- 0.617 RESID 20 (V): ----- -0.274 ----- ----- ----- 0.441 RESID 21 (D): ----- -0.193 ----- ----- ----- 0.103 RESID 22 (G): ----- ----- ----- ----- ----- -0.419 RESID 23 (K): ----- 0.202 ----- ----- ----- -0.344 RESID 24 (C): ----- 0.493 ----- ----- ----- -0.086 RESID 25 (K): ----- -0.004 ----- ----- ----- 0.594 RESID 26 (C): ----- 0.523 ----- ----- ----- 0.041 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 25 Average Difference: -0.099 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 24 Average Difference: 0.063 +/- 0.477 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.724 4.724 4.690 0.034 RESID 2 (C): H 7.866 7.866 8.207 -0.341 RESID 3 (V): HA 4.013 4.013 4.003 0.010 RESID 3 (V): H 9.431 9.431 8.899 0.532 RESID 4 (T): HA 4.623 4.623 4.492 0.131 RESID 4 (T): H 7.982 7.982 7.456 0.526 RESID 5 (H): HA 4.182 4.182 4.220 -0.038 RESID 5 (H): H 8.195 8.195 8.342 -0.147 RESID 6 (E): HA 4.003 4.003 3.973 0.030 RESID 6 (E): H 8.521 8.521 8.097 0.424 RESID 7 (D): HA 4.450 4.450 4.438 0.012 RESID 7 (D): H 7.563 7.563 7.767 -0.204 RESID 8 (C): HA 4.806 4.806 4.828 -0.022 RESID 8 (C): H 7.880 7.880 7.901 -0.021 RESID 9 (T): HA 3.881 3.881 3.954 -0.073 RESID 9 (T): H 7.657 7.657 7.944 -0.287 RESID 10 (L): HA 4.185 4.185 4.367 -0.182 RESID 10 (L): H 7.974 7.974 7.647 0.327 RESID 11 (L): HA 4.181 4.181 4.337 -0.156 RESID 11 (L): H 7.435 7.435 7.849 -0.414 RESID 12 (C): HA 4.279 4.279 4.278 0.001 RESID 12 (C): H 7.868 7.868 8.790 -0.922 RESID 13 (Y): HA 4.368 4.368 4.487 -0.119 RESID 13 (Y): H 8.567 8.567 7.657 0.910 RESID 14 (D): HA 4.824 4.824 4.483 0.341 RESID 14 (D): H 7.421 7.421 7.907 -0.486 RESID 15 (T): HA 4.461 4.461 4.319 0.141 RESID 15 (T): H 8.561 8.561 8.260 0.301 RESID 16 (I): HA 4.175 4.175 3.972 0.203 RESID 16 (I): H 8.442 8.442 8.271 0.171 RESID 18 (T): HA 4.460 4.460 4.579 -0.119 RESID 18 (T): H 7.432 7.432 7.728 -0.296 RESID 19 (C): HA 4.837 4.837 4.534 0.303 RESID 19 (C): H 8.590 8.590 7.846 0.744 RESID 20 (V): HA 4.155 4.155 4.503 -0.348 RESID 20 (V): H 8.966 8.966 8.566 0.400 RESID 21 (D): HA 4.197 4.197 4.402 -0.205 RESID 21 (D): H 9.233 9.233 9.060 0.173 RESID 22 (G): H 7.878 7.878 8.294 -0.416 RESID 23 (K): HA 4.836 4.836 4.592 0.244 RESID 23 (K): H 7.758 7.758 7.986 -0.228 RESID 24 (C): HA 5.040 5.040 4.474 0.566 RESID 24 (C): H 8.644 8.644 8.753 -0.109 RESID 25 (K): HA 4.511 4.511 4.644 -0.133 RESID 25 (K): H 9.542 9.542 8.190 1.352 RESID 26 (C): HA 5.162 5.162 4.772 0.390 RESID 26 (C): H 8.747 8.747 8.701 0.046 N HA C CA CB H RESID 3 (V): ----- 0.010 ----- ----- ----- 0.532 RESID 4 (T): ----- 0.131 ----- ----- ----- 0.526 RESID 5 (H): ----- -0.038 ----- ----- ----- -0.147 RESID 6 (E): ----- 0.030 ----- ----- ----- 0.424 RESID 7 (D): ----- 0.012 ----- ----- ----- -0.204 RESID 8 (C): ----- -0.022 ----- ----- ----- -0.021 RESID 9 (T): ----- -0.073 ----- ----- ----- -0.287 RESID 10 (L): ----- -0.182 ----- ----- ----- 0.327 RESID 11 (L): ----- -0.156 ----- ----- ----- -0.414 RESID 12 (C): ----- 0.001 ----- ----- ----- -0.922 RESID 13 (Y): ----- -0.119 ----- ----- ----- 0.910 RESID 14 (D): ----- 0.341 ----- ----- ----- -0.486 RESID 15 (T): ----- 0.141 ----- ----- ----- 0.301 RESID 16 (I): ----- 0.203 ----- ----- ----- 0.171 RESID 18 (T): ----- -0.119 ----- ----- ----- -0.296 RESID 19 (C): ----- 0.303 ----- ----- ----- 0.744 RESID 20 (V): ----- -0.348 ----- ----- ----- 0.400 RESID 21 (D): ----- -0.205 ----- ----- ----- 0.173 RESID 22 (G): ----- ----- ----- ----- ----- -0.416 RESID 23 (K): ----- 0.244 ----- ----- ----- -0.228 RESID 24 (C): ----- 0.566 ----- ----- ----- -0.109 RESID 25 (K): ----- -0.133 ----- ----- ----- 1.352 RESID 26 (C): ----- 0.390 ----- ----- ----- 0.046 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 25 Average Difference: -0.076 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 24 Average Difference: -0.085 +/- 0.512 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.724 4.724 4.727 -0.003 RESID 2 (C): H 7.866 7.866 8.155 -0.289 RESID 3 (V): HA 4.013 4.013 3.963 0.050 RESID 3 (V): H 9.431 9.431 9.379 0.052 RESID 4 (T): HA 4.623 4.623 4.506 0.117 RESID 4 (T): H 7.982 7.982 7.294 0.688 RESID 5 (H): HA 4.182 4.182 4.328 -0.146 RESID 5 (H): H 8.195 8.195 8.766 -0.571 RESID 6 (E): HA 4.003 4.003 4.112 -0.109 RESID 6 (E): H 8.521 8.521 8.802 -0.281 RESID 7 (D): HA 4.450 4.450 4.529 -0.079 RESID 7 (D): H 7.563 7.563 7.874 -0.311 RESID 8 (C): HA 4.806 4.806 4.875 -0.069 RESID 8 (C): H 7.880 7.880 7.472 0.408 RESID 9 (T): HA 3.881 3.881 3.981 -0.100 RESID 9 (T): H 7.657 7.657 7.999 -0.342 RESID 10 (L): HA 4.185 4.185 4.119 0.066 RESID 10 (L): H 7.974 7.974 7.744 0.230 RESID 11 (L): HA 4.181 4.181 4.256 -0.075 RESID 11 (L): H 7.435 7.435 7.624 -0.189 RESID 12 (C): HA 4.279 4.279 4.161 0.118 RESID 12 (C): H 7.868 7.868 8.670 -0.802 RESID 13 (Y): HA 4.368 4.368 4.528 -0.160 RESID 13 (Y): H 8.567 8.567 7.683 0.884 RESID 14 (D): HA 4.824 4.824 4.367 0.457 RESID 14 (D): H 7.421 7.421 8.230 -0.809 RESID 15 (T): HA 4.461 4.461 4.357 0.104 RESID 15 (T): H 8.561 8.561 8.285 0.276 RESID 16 (I): HA 4.175 4.175 3.638 0.537 RESID 16 (I): H 8.442 8.442 8.918 -0.476 RESID 18 (T): HA 4.460 4.460 4.363 0.097 RESID 18 (T): H 7.432 7.432 7.556 -0.124 RESID 19 (C): HA 4.837 4.837 4.536 0.301 RESID 19 (C): H 8.590 8.590 8.136 0.454 RESID 20 (V): HA 4.155 4.155 4.436 -0.281 RESID 20 (V): H 8.966 8.966 8.490 0.476 RESID 21 (D): HA 4.197 4.197 4.344 -0.147 RESID 21 (D): H 9.233 9.233 9.102 0.131 RESID 22 (G): H 7.878 7.878 8.512 -0.634 RESID 23 (K): HA 4.836 4.836 4.491 0.345 RESID 23 (K): H 7.758 7.758 8.071 -0.313 RESID 24 (C): HA 5.040 5.040 5.023 0.017 RESID 24 (C): H 8.644 8.644 8.657 -0.013 RESID 25 (K): HA 4.511 4.511 4.545 -0.034 RESID 25 (K): H 9.542 9.542 8.536 1.006 RESID 26 (C): HA 5.162 5.162 4.395 0.767 RESID 26 (C): H 8.747 8.747 8.785 -0.038 N HA C CA CB H RESID 3 (V): ----- 0.050 ----- ----- ----- 0.052 RESID 4 (T): ----- 0.117 ----- ----- ----- 0.688 RESID 5 (H): ----- -0.146 ----- ----- ----- -0.571 RESID 6 (E): ----- -0.109 ----- ----- ----- -0.281 RESID 7 (D): ----- -0.079 ----- ----- ----- -0.311 RESID 8 (C): ----- -0.069 ----- ----- ----- 0.408 RESID 9 (T): ----- -0.100 ----- ----- ----- -0.342 RESID 10 (L): ----- 0.066 ----- ----- ----- 0.230 RESID 11 (L): ----- -0.075 ----- ----- ----- -0.189 RESID 12 (C): ----- 0.118 ----- ----- ----- -0.802 RESID 13 (Y): ----- -0.160 ----- ----- ----- 0.884 RESID 14 (D): ----- 0.457 ----- ----- ----- -0.809 RESID 15 (T): ----- 0.104 ----- ----- ----- 0.276 RESID 16 (I): ----- 0.537 ----- ----- ----- -0.476 RESID 18 (T): ----- 0.097 ----- ----- ----- -0.124 RESID 19 (C): ----- 0.301 ----- ----- ----- 0.454 RESID 20 (V): ----- -0.281 ----- ----- ----- 0.476 RESID 21 (D): ----- -0.147 ----- ----- ----- 0.131 RESID 22 (G): ----- ----- ----- ----- ----- -0.634 RESID 23 (K): ----- 0.345 ----- ----- ----- -0.313 RESID 24 (C): ----- 0.017 ----- ----- ----- -0.013 RESID 25 (K): ----- -0.034 ----- ----- ----- 1.006 RESID 26 (C): ----- 0.767 ----- ----- ----- -0.038 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 25 Average Difference: -0.099 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 24 Average Difference: 0.024 +/- 0.501 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.724 4.724 5.007 -0.283 RESID 2 (C): H 7.866 7.866 8.126 -0.260 RESID 3 (V): HA 4.013 4.013 3.911 0.102 RESID 3 (V): H 9.431 9.431 9.392 0.039 RESID 4 (T): HA 4.623 4.623 4.392 0.231 RESID 4 (T): H 7.982 7.982 7.249 0.733 RESID 5 (H): HA 4.182 4.182 4.289 -0.107 RESID 5 (H): H 8.195 8.195 8.651 -0.456 RESID 6 (E): HA 4.003 4.003 3.986 0.017 RESID 6 (E): H 8.521 8.521 8.312 0.209 RESID 7 (D): HA 4.450 4.450 4.522 -0.072 RESID 7 (D): H 7.563 7.563 8.094 -0.531 RESID 8 (C): HA 4.806 4.806 4.797 0.009 RESID 8 (C): H 7.880 7.880 7.671 0.209 RESID 9 (T): HA 3.881 3.881 3.850 0.031 RESID 9 (T): H 7.657 7.657 7.892 -0.235 RESID 10 (L): HA 4.185 4.185 4.192 -0.007 RESID 10 (L): H 7.974 7.974 7.720 0.254 RESID 11 (L): HA 4.181 4.181 4.244 -0.063 RESID 11 (L): H 7.435 7.435 7.778 -0.343 RESID 12 (C): HA 4.279 4.279 4.145 0.134 RESID 12 (C): H 7.868 7.868 8.738 -0.870 RESID 13 (Y): HA 4.368 4.368 4.637 -0.269 RESID 13 (Y): H 8.567 8.567 7.751 0.816 RESID 14 (D): HA 4.824 4.824 4.461 0.363 RESID 14 (D): H 7.421 7.421 8.142 -0.721 RESID 15 (T): HA 4.461 4.461 4.461 0.000 RESID 15 (T): H 8.561 8.561 8.311 0.250 RESID 16 (I): HA 4.175 4.175 4.327 -0.152 RESID 16 (I): H 8.442 8.442 8.853 -0.411 RESID 18 (T): HA 4.460 4.460 4.559 -0.099 RESID 18 (T): H 7.432 7.432 7.798 -0.366 RESID 19 (C): HA 4.837 4.837 4.616 0.221 RESID 19 (C): H 8.590 8.590 8.018 0.572 RESID 20 (V): HA 4.155 4.155 4.461 -0.306 RESID 20 (V): H 8.966 8.966 8.280 0.686 RESID 21 (D): HA 4.197 4.197 4.387 -0.190 RESID 21 (D): H 9.233 9.233 9.274 -0.041 RESID 22 (G): H 7.878 7.878 8.294 -0.416 RESID 23 (K): HA 4.836 4.836 4.607 0.229 RESID 23 (K): H 7.758 7.758 8.017 -0.259 RESID 24 (C): HA 5.040 5.040 4.524 0.516 RESID 24 (C): H 8.644 8.644 8.901 -0.257 RESID 25 (K): HA 4.511 4.511 4.562 -0.051 RESID 25 (K): H 9.542 9.542 8.331 1.211 RESID 26 (C): HA 5.162 5.162 5.031 0.131 RESID 26 (C): H 8.747 8.747 8.543 0.204 N HA C CA CB H RESID 3 (V): ----- 0.102 ----- ----- ----- 0.039 RESID 4 (T): ----- 0.231 ----- ----- ----- 0.733 RESID 5 (H): ----- -0.107 ----- ----- ----- -0.456 RESID 6 (E): ----- 0.017 ----- ----- ----- 0.209 RESID 7 (D): ----- -0.072 ----- ----- ----- -0.531 RESID 8 (C): ----- 0.009 ----- ----- ----- 0.209 RESID 9 (T): ----- 0.031 ----- ----- ----- -0.235 RESID 10 (L): ----- -0.007 ----- ----- ----- 0.254 RESID 11 (L): ----- -0.063 ----- ----- ----- -0.343 RESID 12 (C): ----- 0.134 ----- ----- ----- -0.870 RESID 13 (Y): ----- -0.269 ----- ----- ----- 0.816 RESID 14 (D): ----- 0.363 ----- ----- ----- -0.721 RESID 15 (T): ----- 0.000 ----- ----- ----- 0.250 RESID 16 (I): ----- -0.152 ----- ----- ----- -0.411 RESID 18 (T): ----- -0.099 ----- ----- ----- -0.366 RESID 19 (C): ----- 0.221 ----- ----- ----- 0.572 RESID 20 (V): ----- -0.306 ----- ----- ----- 0.686 RESID 21 (D): ----- -0.190 ----- ----- ----- -0.041 RESID 22 (G): ----- ----- ----- ----- ----- -0.416 RESID 23 (K): ----- 0.229 ----- ----- ----- -0.259 RESID 24 (C): ----- 0.516 ----- ----- ----- -0.257 RESID 25 (K): ----- -0.051 ----- ----- ----- 1.211 RESID 26 (C): ----- 0.131 ----- ----- ----- 0.204 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 25 Average Difference: -0.049 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 24 Average Difference: -0.001 +/- 0.525 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.724 4.724 4.700 0.024 RESID 2 (C): H 7.866 7.866 8.176 -0.310 RESID 3 (V): HA 4.013 4.013 4.022 -0.009 RESID 3 (V): H 9.431 9.431 9.354 0.077 RESID 4 (T): HA 4.623 4.623 4.531 0.092 RESID 4 (T): H 7.982 7.982 7.403 0.579 RESID 5 (H): HA 4.182 4.182 4.292 -0.110 RESID 5 (H): H 8.195 8.195 8.594 -0.399 RESID 6 (E): HA 4.003 4.003 3.964 0.039 RESID 6 (E): H 8.521 8.521 8.129 0.392 RESID 7 (D): HA 4.450 4.450 4.447 0.003 RESID 7 (D): H 7.563 7.563 7.853 -0.290 RESID 8 (C): HA 4.806 4.806 4.836 -0.030 RESID 8 (C): H 7.880 7.880 7.876 0.004 RESID 9 (T): HA 3.881 3.881 3.988 -0.107 RESID 9 (T): H 7.657 7.657 7.865 -0.208 RESID 10 (L): HA 4.185 4.185 4.377 -0.192 RESID 10 (L): H 7.974 7.974 7.681 0.293 RESID 11 (L): HA 4.181 4.181 4.345 -0.164 RESID 11 (L): H 7.435 7.435 7.678 -0.243 RESID 12 (C): HA 4.279 4.279 4.353 -0.074 RESID 12 (C): H 7.868 7.868 8.574 -0.706 RESID 13 (Y): HA 4.368 4.368 4.491 -0.123 RESID 13 (Y): H 8.567 8.567 7.813 0.754 RESID 14 (D): HA 4.824 4.824 4.358 0.466 RESID 14 (D): H 7.421 7.421 8.095 -0.674 RESID 15 (T): HA 4.461 4.461 4.655 -0.194 RESID 15 (T): H 8.561 8.561 8.355 0.206 RESID 16 (I): HA 4.175 4.175 3.644 0.531 RESID 16 (I): H 8.442 8.442 9.036 -0.594 RESID 18 (T): HA 4.460 4.460 4.584 -0.124 RESID 18 (T): H 7.432 7.432 8.068 -0.636 RESID 19 (C): HA 4.837 4.837 4.560 0.277 RESID 19 (C): H 8.590 8.590 8.063 0.527 RESID 20 (V): HA 4.155 4.155 4.562 -0.407 RESID 20 (V): H 8.966 8.966 8.469 0.497 RESID 21 (D): HA 4.197 4.197 4.395 -0.198 RESID 21 (D): H 9.233 9.233 9.093 0.140 RESID 22 (G): H 7.878 7.878 8.284 -0.406 RESID 23 (K): HA 4.836 4.836 4.588 0.248 RESID 23 (K): H 7.758 7.758 8.199 -0.441 RESID 24 (C): HA 5.040 5.040 4.530 0.510 RESID 24 (C): H 8.644 8.644 8.559 0.085 RESID 25 (K): HA 4.511 4.511 4.511 -0.000 RESID 25 (K): H 9.542 9.542 8.437 1.105 RESID 26 (C): HA 5.162 5.162 4.632 0.530 RESID 26 (C): H 8.747 8.747 8.793 -0.046 N HA C CA CB H RESID 3 (V): ----- -0.009 ----- ----- ----- 0.077 RESID 4 (T): ----- 0.092 ----- ----- ----- 0.579 RESID 5 (H): ----- -0.110 ----- ----- ----- -0.399 RESID 6 (E): ----- 0.039 ----- ----- ----- 0.392 RESID 7 (D): ----- 0.003 ----- ----- ----- -0.290 RESID 8 (C): ----- -0.030 ----- ----- ----- 0.004 RESID 9 (T): ----- -0.107 ----- ----- ----- -0.208 RESID 10 (L): ----- -0.192 ----- ----- ----- 0.293 RESID 11 (L): ----- -0.164 ----- ----- ----- -0.243 RESID 12 (C): ----- -0.074 ----- ----- ----- -0.706 RESID 13 (Y): ----- -0.123 ----- ----- ----- 0.754 RESID 14 (D): ----- 0.466 ----- ----- ----- -0.674 RESID 15 (T): ----- -0.194 ----- ----- ----- 0.206 RESID 16 (I): ----- 0.531 ----- ----- ----- -0.594 RESID 18 (T): ----- -0.124 ----- ----- ----- -0.636 RESID 19 (C): ----- 0.277 ----- ----- ----- 0.527 RESID 20 (V): ----- -0.407 ----- ----- ----- 0.497 RESID 21 (D): ----- -0.198 ----- ----- ----- 0.140 RESID 22 (G): ----- ----- ----- ----- ----- -0.406 RESID 23 (K): ----- 0.248 ----- ----- ----- -0.441 RESID 24 (C): ----- 0.510 ----- ----- ----- 0.085 RESID 25 (K): ----- -0.000 ----- ----- ----- 1.105 RESID 26 (C): ----- 0.530 ----- ----- ----- -0.046 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 25 Average Difference: -0.071 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 24 Average Difference: 0.012 +/- 0.488 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.724 4.724 4.692 0.032 RESID 2 (C): H 7.866 7.866 8.096 -0.230 RESID 3 (V): HA 4.013 4.013 4.361 -0.348 RESID 3 (V): H 9.431 9.431 8.911 0.520 RESID 4 (T): HA 4.623 4.623 4.545 0.078 RESID 4 (T): H 7.982 7.982 9.049 -1.067 RESID 5 (H): HA 4.182 4.182 4.821 -0.639 RESID 5 (H): H 8.195 8.195 7.603 0.592 RESID 6 (E): HA 4.003 4.003 4.023 -0.020 RESID 6 (E): H 8.521 8.521 8.276 0.245 RESID 7 (D): HA 4.450 4.450 4.467 -0.017 RESID 7 (D): H 7.563 7.563 8.483 -0.920 RESID 8 (C): HA 4.806 4.806 4.822 -0.016 RESID 8 (C): H 7.880 7.880 7.990 -0.110 RESID 9 (T): HA 3.881 3.881 3.982 -0.102 RESID 9 (T): H 7.657 7.657 7.949 -0.292 RESID 10 (L): HA 4.185 4.185 4.338 -0.153 RESID 10 (L): H 7.974 7.974 7.647 0.327 RESID 11 (L): HA 4.181 4.181 4.341 -0.160 RESID 11 (L): H 7.435 7.435 7.470 -0.035 RESID 12 (C): HA 4.279 4.279 4.209 0.070 RESID 12 (C): H 7.868 7.868 8.676 -0.808 RESID 13 (Y): HA 4.368 4.368 4.517 -0.149 RESID 13 (Y): H 8.567 8.567 7.758 0.809 RESID 14 (D): HA 4.824 4.824 4.428 0.396 RESID 14 (D): H 7.421 7.421 8.310 -0.889 RESID 15 (T): HA 4.461 4.461 4.671 -0.210 RESID 15 (T): H 8.561 8.561 8.344 0.217 RESID 16 (I): HA 4.175 4.175 3.630 0.545 RESID 16 (I): H 8.442 8.442 9.129 -0.687 RESID 18 (T): HA 4.460 4.460 4.827 -0.367 RESID 18 (T): H 7.432 7.432 7.845 -0.413 RESID 19 (C): HA 4.837 4.837 4.564 0.273 RESID 19 (C): H 8.590 8.590 7.944 0.646 RESID 20 (V): HA 4.155 4.155 4.445 -0.290 RESID 20 (V): H 8.966 8.966 8.464 0.502 RESID 21 (D): HA 4.197 4.197 4.400 -0.203 RESID 21 (D): H 9.233 9.233 9.024 0.209 RESID 22 (G): H 7.878 7.878 8.377 -0.499 RESID 23 (K): HA 4.836 4.836 4.556 0.280 RESID 23 (K): H 7.758 7.758 8.107 -0.349 RESID 24 (C): HA 5.040 5.040 4.543 0.497 RESID 24 (C): H 8.644 8.644 8.587 0.057 RESID 25 (K): HA 4.511 4.511 4.509 0.002 RESID 25 (K): H 9.542 9.542 8.484 1.058 RESID 26 (C): HA 5.162 5.162 4.587 0.575 RESID 26 (C): H 8.747 8.747 8.826 -0.079 N HA C CA CB H RESID 3 (V): ----- -0.348 ----- ----- ----- 0.520 RESID 4 (T): ----- 0.078 ----- ----- ----- -1.067 RESID 5 (H): ----- -0.639 ----- ----- ----- 0.592 RESID 6 (E): ----- -0.020 ----- ----- ----- 0.245 RESID 7 (D): ----- -0.017 ----- ----- ----- -0.920 RESID 8 (C): ----- -0.016 ----- ----- ----- -0.110 RESID 9 (T): ----- -0.102 ----- ----- ----- -0.292 RESID 10 (L): ----- -0.153 ----- ----- ----- 0.327 RESID 11 (L): ----- -0.160 ----- ----- ----- -0.035 RESID 12 (C): ----- 0.070 ----- ----- ----- -0.808 RESID 13 (Y): ----- -0.149 ----- ----- ----- 0.809 RESID 14 (D): ----- 0.396 ----- ----- ----- -0.889 RESID 15 (T): ----- -0.210 ----- ----- ----- 0.217 RESID 16 (I): ----- 0.545 ----- ----- ----- -0.687 RESID 18 (T): ----- -0.367 ----- ----- ----- -0.413 RESID 19 (C): ----- 0.273 ----- ----- ----- 0.646 RESID 20 (V): ----- -0.290 ----- ----- ----- 0.502 RESID 21 (D): ----- -0.203 ----- ----- ----- 0.209 RESID 22 (G): ----- ----- ----- ----- ----- -0.499 RESID 23 (K): ----- 0.280 ----- ----- ----- -0.349 RESID 24 (C): ----- 0.497 ----- ----- ----- 0.057 RESID 25 (K): ----- 0.002 ----- ----- ----- 1.058 RESID 26 (C): ----- 0.575 ----- ----- ----- -0.079 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: 25 Average Difference: -0.035 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 24 Average Difference: 0.050 +/- 0.585 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.724 4.724 4.693 0.031 RESID 2 (C): H 7.866 7.866 7.924 -0.058 RESID 3 (V): HA 4.013 4.013 3.875 0.138 RESID 3 (V): H 9.431 9.431 9.313 0.118 RESID 4 (T): HA 4.623 4.623 4.373 0.250 RESID 4 (T): H 7.982 7.982 7.304 0.678 RESID 5 (H): HA 4.182 4.182 4.378 -0.196 RESID 5 (H): H 8.195 8.195 8.734 -0.539 RESID 6 (E): HA 4.003 4.003 3.990 0.013 RESID 6 (E): H 8.521 8.521 9.011 -0.490 RESID 7 (D): HA 4.450 4.450 4.527 -0.077 RESID 7 (D): H 7.563 7.563 7.806 -0.243 RESID 8 (C): HA 4.806 4.806 4.863 -0.057 RESID 8 (C): H 7.880 7.880 7.742 0.138 RESID 9 (T): HA 3.881 3.881 3.970 -0.089 RESID 9 (T): H 7.657 7.657 7.944 -0.287 RESID 10 (L): HA 4.185 4.185 4.270 -0.085 RESID 10 (L): H 7.974 7.974 7.627 0.347 RESID 11 (L): HA 4.181 4.181 4.245 -0.064 RESID 11 (L): H 7.435 7.435 7.750 -0.315 RESID 12 (C): HA 4.279 4.279 4.157 0.122 RESID 12 (C): H 7.868 7.868 8.710 -0.842 RESID 13 (Y): HA 4.368 4.368 4.547 -0.179 RESID 13 (Y): H 8.567 8.567 7.760 0.807 RESID 14 (D): HA 4.824 4.824 4.440 0.384 RESID 14 (D): H 7.421 7.421 7.970 -0.549 RESID 15 (T): HA 4.461 4.461 4.173 0.288 RESID 15 (T): H 8.561 8.561 8.515 0.046 RESID 16 (I): HA 4.175 4.175 4.223 -0.048 RESID 16 (I): H 8.442 8.442 7.943 0.499 RESID 18 (T): HA 4.460 4.460 4.076 0.384 RESID 18 (T): H 7.432 7.432 8.016 -0.584 RESID 19 (C): HA 4.837 4.837 4.627 0.210 RESID 19 (C): H 8.590 8.590 7.604 0.986 RESID 20 (V): HA 4.155 4.155 4.473 -0.318 RESID 20 (V): H 8.966 8.966 8.574 0.392 RESID 21 (D): HA 4.197 4.197 4.386 -0.189 RESID 21 (D): H 9.233 9.233 9.098 0.135 RESID 22 (G): H 7.878 7.878 8.329 -0.451 RESID 23 (K): HA 4.836 4.836 4.619 0.217 RESID 23 (K): H 7.758 7.758 8.165 -0.407 RESID 24 (C): HA 5.040 5.040 4.443 0.597 RESID 24 (C): H 8.644 8.644 8.676 -0.032 RESID 25 (K): HA 4.511 4.511 4.519 -0.008 RESID 25 (K): H 9.542 9.542 8.332 1.210 RESID 26 (C): HA 5.162 5.162 4.831 0.331 RESID 26 (C): H 8.747 8.747 8.753 -0.006 N HA C CA CB H RESID 3 (V): ----- 0.138 ----- ----- ----- 0.118 RESID 4 (T): ----- 0.250 ----- ----- ----- 0.678 RESID 5 (H): ----- -0.196 ----- ----- ----- -0.539 RESID 6 (E): ----- 0.013 ----- ----- ----- -0.490 RESID 7 (D): ----- -0.077 ----- ----- ----- -0.243 RESID 8 (C): ----- -0.057 ----- ----- ----- 0.138 RESID 9 (T): ----- -0.089 ----- ----- ----- -0.287 RESID 10 (L): ----- -0.085 ----- ----- ----- 0.347 RESID 11 (L): ----- -0.064 ----- ----- ----- -0.315 RESID 12 (C): ----- 0.122 ----- ----- ----- -0.842 RESID 13 (Y): ----- -0.179 ----- ----- ----- 0.807 RESID 14 (D): ----- 0.384 ----- ----- ----- -0.549 RESID 15 (T): ----- 0.288 ----- ----- ----- 0.046 RESID 16 (I): ----- -0.048 ----- ----- ----- 0.499 RESID 18 (T): ----- 0.384 ----- ----- ----- -0.584 RESID 19 (C): ----- 0.210 ----- ----- ----- 0.986 RESID 20 (V): ----- -0.318 ----- ----- ----- 0.392 RESID 21 (D): ----- -0.189 ----- ----- ----- 0.135 RESID 22 (G): ----- ----- ----- ----- ----- -0.451 RESID 23 (K): ----- 0.217 ----- ----- ----- -0.407 RESID 24 (C): ----- 0.597 ----- ----- ----- -0.032 RESID 25 (K): ----- -0.008 ----- ----- ----- 1.210 RESID 26 (C): ----- 0.331 ----- ----- ----- -0.006 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: 25 Average Difference: -0.102 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 24 Average Difference: -0.023 +/- 0.536 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.724 4.724 4.731 -0.007 RESID 2 (C): H 7.866 7.866 8.175 -0.309 RESID 3 (V): HA 4.013 4.013 4.084 -0.071 RESID 3 (V): H 9.431 9.431 9.466 -0.035 RESID 4 (T): HA 4.623 4.623 4.484 0.139 RESID 4 (T): H 7.982 7.982 7.620 0.362 RESID 5 (H): HA 4.182 4.182 4.531 -0.349 RESID 5 (H): H 8.195 8.195 8.554 -0.359 RESID 6 (E): HA 4.003 4.003 4.083 -0.080 RESID 6 (E): H 8.521 8.521 8.267 0.254 RESID 7 (D): HA 4.450 4.450 4.448 0.002 RESID 7 (D): H 7.563 7.563 8.685 -1.122 RESID 8 (C): HA 4.806 4.806 4.821 -0.015 RESID 8 (C): H 7.880 7.880 7.449 0.431 RESID 9 (T): HA 3.881 3.881 3.954 -0.073 RESID 9 (T): H 7.657 7.657 7.856 -0.199 RESID 10 (L): HA 4.185 4.185 4.235 -0.050 RESID 10 (L): H 7.974 7.974 7.897 0.077 RESID 11 (L): HA 4.181 4.181 4.255 -0.074 RESID 11 (L): H 7.435 7.435 7.624 -0.189 RESID 12 (C): HA 4.279 4.279 4.203 0.076 RESID 12 (C): H 7.868 7.868 8.879 -1.011 RESID 13 (Y): HA 4.368 4.368 4.525 -0.157 RESID 13 (Y): H 8.567 8.567 7.692 0.875 RESID 14 (D): HA 4.824 4.824 4.451 0.373 RESID 14 (D): H 7.421 7.421 8.312 -0.891 RESID 15 (T): HA 4.461 4.461 4.532 -0.071 RESID 15 (T): H 8.561 8.561 8.506 0.055 RESID 16 (I): HA 4.175 4.175 3.544 0.631 RESID 16 (I): H 8.442 8.442 8.992 -0.550 RESID 18 (T): HA 4.460 4.460 4.609 -0.148 RESID 18 (T): H 7.432 7.432 7.747 -0.315 RESID 19 (C): HA 4.837 4.837 4.698 0.139 RESID 19 (C): H 8.590 8.590 8.132 0.458 RESID 20 (V): HA 4.155 4.155 4.549 -0.394 RESID 20 (V): H 8.966 8.966 8.504 0.462 RESID 21 (D): HA 4.197 4.197 4.387 -0.190 RESID 21 (D): H 9.233 9.233 9.041 0.192 RESID 22 (G): H 7.878 7.878 8.279 -0.401 RESID 23 (K): HA 4.836 4.836 4.615 0.221 RESID 23 (K): H 7.758 7.758 8.147 -0.389 RESID 24 (C): HA 5.040 5.040 4.763 0.277 RESID 24 (C): H 8.644 8.644 8.828 -0.184 RESID 25 (K): HA 4.511 4.511 4.531 -0.020 RESID 25 (K): H 9.542 9.542 9.481 0.061 RESID 26 (C): HA 5.162 5.162 4.751 0.411 RESID 26 (C): H 8.747 8.747 8.826 -0.079 N HA C CA CB H RESID 3 (V): ----- -0.071 ----- ----- ----- -0.035 RESID 4 (T): ----- 0.139 ----- ----- ----- 0.362 RESID 5 (H): ----- -0.349 ----- ----- ----- -0.359 RESID 6 (E): ----- -0.080 ----- ----- ----- 0.254 RESID 7 (D): ----- 0.002 ----- ----- ----- -1.122 RESID 8 (C): ----- -0.015 ----- ----- ----- 0.431 RESID 9 (T): ----- -0.073 ----- ----- ----- -0.199 RESID 10 (L): ----- -0.050 ----- ----- ----- 0.077 RESID 11 (L): ----- -0.074 ----- ----- ----- -0.189 RESID 12 (C): ----- 0.076 ----- ----- ----- -1.011 RESID 13 (Y): ----- -0.157 ----- ----- ----- 0.875 RESID 14 (D): ----- 0.373 ----- ----- ----- -0.891 RESID 15 (T): ----- -0.071 ----- ----- ----- 0.055 RESID 16 (I): ----- 0.631 ----- ----- ----- -0.550 RESID 18 (T): ----- -0.148 ----- ----- ----- -0.315 RESID 19 (C): ----- 0.139 ----- ----- ----- 0.458 RESID 20 (V): ----- -0.394 ----- ----- ----- 0.462 RESID 21 (D): ----- -0.190 ----- ----- ----- 0.192 RESID 22 (G): ----- ----- ----- ----- ----- -0.401 RESID 23 (K): ----- 0.221 ----- ----- ----- -0.389 RESID 24 (C): ----- 0.277 ----- ----- ----- -0.184 RESID 25 (K): ----- -0.020 ----- ----- ----- 0.061 RESID 26 (C): ----- 0.411 ----- ----- ----- -0.079 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: 25 Average Difference: -0.056 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 24 Average Difference: 0.117 +/- 0.486 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.724 4.724 4.766 -0.042 RESID 2 (C): H 7.866 7.866 7.972 -0.106 RESID 3 (V): HA 4.013 4.013 4.361 -0.348 RESID 3 (V): H 9.431 9.431 9.040 0.391 RESID 4 (T): HA 4.623 4.623 4.582 0.041 RESID 4 (T): H 7.982 7.982 8.943 -0.961 RESID 5 (H): HA 4.182 4.182 4.820 -0.638 RESID 5 (H): H 8.195 8.195 7.642 0.553 RESID 6 (E): HA 4.003 4.003 4.052 -0.049 RESID 6 (E): H 8.521 8.521 9.005 -0.484 RESID 7 (D): HA 4.450 4.450 4.443 0.007 RESID 7 (D): H 7.563 7.563 8.719 -1.156 RESID 8 (C): HA 4.806 4.806 4.809 -0.003 RESID 8 (C): H 7.880 7.880 7.883 -0.003 RESID 9 (T): HA 3.881 3.881 4.043 -0.162 RESID 9 (T): H 7.657 7.657 8.239 -0.582 RESID 10 (L): HA 4.185 4.185 4.231 -0.046 RESID 10 (L): H 7.974 7.974 7.608 0.366 RESID 11 (L): HA 4.181 4.181 4.414 -0.233 RESID 11 (L): H 7.435 7.435 7.679 -0.244 RESID 12 (C): HA 4.279 4.279 4.078 0.201 RESID 12 (C): H 7.868 7.868 8.680 -0.812 RESID 13 (Y): HA 4.368 4.368 4.563 -0.195 RESID 13 (Y): H 8.567 8.567 7.660 0.907 RESID 14 (D): HA 4.824 4.824 4.322 0.502 RESID 14 (D): H 7.421 7.421 8.139 -0.718 RESID 15 (T): HA 4.461 4.461 4.545 -0.084 RESID 15 (T): H 8.561 8.561 8.278 0.283 RESID 16 (I): HA 4.175 4.175 3.789 0.386 RESID 16 (I): H 8.442 8.442 8.721 -0.279 RESID 18 (T): HA 4.460 4.460 4.446 0.014 RESID 18 (T): H 7.432 7.432 8.074 -0.642 RESID 19 (C): HA 4.837 4.837 4.878 -0.041 RESID 19 (C): H 8.590 8.590 7.515 1.075 RESID 20 (V): HA 4.155 4.155 4.460 -0.305 RESID 20 (V): H 8.966 8.966 8.468 0.498 RESID 21 (D): HA 4.197 4.197 4.479 -0.282 RESID 21 (D): H 9.233 9.233 8.652 0.581 RESID 22 (G): H 7.878 7.878 8.324 -0.446 RESID 23 (K): HA 4.836 4.836 4.615 0.221 RESID 23 (K): H 7.758 7.758 7.408 0.350 RESID 24 (C): HA 5.040 5.040 4.920 0.120 RESID 24 (C): H 8.644 8.644 8.623 0.021 RESID 25 (K): HA 4.511 4.511 4.478 0.033 RESID 25 (K): H 9.542 9.542 8.192 1.350 RESID 26 (C): HA 5.162 5.162 4.506 0.656 RESID 26 (C): H 8.747 8.747 8.475 0.272 N HA C CA CB H RESID 3 (V): ----- -0.348 ----- ----- ----- 0.391 RESID 4 (T): ----- 0.041 ----- ----- ----- -0.961 RESID 5 (H): ----- -0.638 ----- ----- ----- 0.553 RESID 6 (E): ----- -0.049 ----- ----- ----- -0.484 RESID 7 (D): ----- 0.007 ----- ----- ----- -1.156 RESID 8 (C): ----- -0.003 ----- ----- ----- -0.003 RESID 9 (T): ----- -0.162 ----- ----- ----- -0.582 RESID 10 (L): ----- -0.046 ----- ----- ----- 0.366 RESID 11 (L): ----- -0.233 ----- ----- ----- -0.244 RESID 12 (C): ----- 0.201 ----- ----- ----- -0.812 RESID 13 (Y): ----- -0.195 ----- ----- ----- 0.907 RESID 14 (D): ----- 0.502 ----- ----- ----- -0.718 RESID 15 (T): ----- -0.084 ----- ----- ----- 0.283 RESID 16 (I): ----- 0.386 ----- ----- ----- -0.279 RESID 18 (T): ----- 0.014 ----- ----- ----- -0.642 RESID 19 (C): ----- -0.041 ----- ----- ----- 1.075 RESID 20 (V): ----- -0.305 ----- ----- ----- 0.498 RESID 21 (D): ----- -0.282 ----- ----- ----- 0.581 RESID 22 (G): ----- ----- ----- ----- ----- -0.446 RESID 23 (K): ----- 0.221 ----- ----- ----- 0.350 RESID 24 (C): ----- 0.120 ----- ----- ----- 0.021 RESID 25 (K): ----- 0.033 ----- ----- ----- 1.350 RESID 26 (C): ----- 0.656 ----- ----- ----- 0.272 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: 25 Average Difference: -0.010 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 24 Average Difference: -0.009 +/- 0.660 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.724 4.724 4.510 0.214 RESID 2 (C): H 7.866 7.866 8.330 -0.464 RESID 3 (V): HA 4.013 4.013 3.945 0.068 RESID 3 (V): H 9.431 9.431 8.795 0.636 RESID 4 (T): HA 4.623 4.623 4.582 0.041 RESID 4 (T): H 7.982 7.982 7.598 0.384 RESID 5 (H): HA 4.182 4.182 4.258 -0.076 RESID 5 (H): H 8.195 8.195 9.110 -0.915 RESID 6 (E): HA 4.003 4.003 4.024 -0.021 RESID 6 (E): H 8.521 8.521 8.731 -0.210 RESID 7 (D): HA 4.450 4.450 4.522 -0.072 RESID 7 (D): H 7.563 7.563 7.980 -0.417 RESID 8 (C): HA 4.806 4.806 4.744 0.062 RESID 8 (C): H 7.880 7.880 7.673 0.207 RESID 9 (T): HA 3.881 3.881 3.967 -0.086 RESID 9 (T): H 7.657 7.657 7.961 -0.304 RESID 10 (L): HA 4.185 4.185 4.189 -0.004 RESID 10 (L): H 7.974 7.974 7.853 0.121 RESID 11 (L): HA 4.181 4.181 4.326 -0.145 RESID 11 (L): H 7.435 7.435 7.619 -0.184 RESID 12 (C): HA 4.279 4.279 4.205 0.074 RESID 12 (C): H 7.868 7.868 8.724 -0.856 RESID 13 (Y): HA 4.368 4.368 4.538 -0.170 RESID 13 (Y): H 8.567 8.567 7.990 0.577 RESID 14 (D): HA 4.824 4.824 4.286 0.538 RESID 14 (D): H 7.421 7.421 8.404 -0.983 RESID 15 (T): HA 4.461 4.461 4.440 0.021 RESID 15 (T): H 8.561 8.561 8.310 0.251 RESID 16 (I): HA 4.175 4.175 4.323 -0.148 RESID 16 (I): H 8.442 8.442 7.931 0.511 RESID 18 (T): HA 4.460 4.460 3.719 0.741 RESID 18 (T): H 7.432 7.432 8.108 -0.676 RESID 19 (C): HA 4.837 4.837 4.601 0.236 RESID 19 (C): H 8.590 8.590 7.839 0.751 RESID 20 (V): HA 4.155 4.155 4.418 -0.263 RESID 20 (V): H 8.966 8.966 8.223 0.743 RESID 21 (D): HA 4.197 4.197 4.337 -0.140 RESID 21 (D): H 9.233 9.233 9.135 0.098 RESID 22 (G): H 7.878 7.878 8.616 -0.738 RESID 23 (K): HA 4.836 4.836 4.685 0.151 RESID 23 (K): H 7.758 7.758 8.000 -0.242 RESID 24 (C): HA 5.040 5.040 4.319 0.721 RESID 24 (C): H 8.644 8.644 8.761 -0.117 RESID 25 (K): HA 4.511 4.511 4.503 0.008 RESID 25 (K): H 9.542 9.542 8.656 0.886 RESID 26 (C): HA 5.162 5.162 4.445 0.717 RESID 26 (C): H 8.747 8.747 8.893 -0.146 N HA C CA CB H RESID 3 (V): ----- 0.068 ----- ----- ----- 0.636 RESID 4 (T): ----- 0.041 ----- ----- ----- 0.384 RESID 5 (H): ----- -0.076 ----- ----- ----- -0.915 RESID 6 (E): ----- -0.021 ----- ----- ----- -0.210 RESID 7 (D): ----- -0.072 ----- ----- ----- -0.417 RESID 8 (C): ----- 0.062 ----- ----- ----- 0.207 RESID 9 (T): ----- -0.086 ----- ----- ----- -0.304 RESID 10 (L): ----- -0.004 ----- ----- ----- 0.121 RESID 11 (L): ----- -0.145 ----- ----- ----- -0.184 RESID 12 (C): ----- 0.074 ----- ----- ----- -0.856 RESID 13 (Y): ----- -0.170 ----- ----- ----- 0.577 RESID 14 (D): ----- 0.538 ----- ----- ----- -0.983 RESID 15 (T): ----- 0.021 ----- ----- ----- 0.251 RESID 16 (I): ----- -0.148 ----- ----- ----- 0.511 RESID 18 (T): ----- 0.741 ----- ----- ----- -0.676 RESID 19 (C): ----- 0.236 ----- ----- ----- 0.751 RESID 20 (V): ----- -0.263 ----- ----- ----- 0.743 RESID 21 (D): ----- -0.140 ----- ----- ----- 0.098 RESID 22 (G): ----- ----- ----- ----- ----- -0.738 RESID 23 (K): ----- 0.151 ----- ----- ----- -0.242 RESID 24 (C): ----- 0.721 ----- ----- ----- -0.117 RESID 25 (K): ----- 0.008 ----- ----- ----- 0.886 RESID 26 (C): ----- 0.717 ----- ----- ----- -0.146 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 25 Average Difference: -0.139 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 24 Average Difference: 0.045 +/- 0.564 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.724 4.724 4.508 0.216 RESID 2 (C): H 7.866 7.866 8.335 -0.469 RESID 3 (V): HA 4.013 4.013 3.952 0.061 RESID 3 (V): H 9.431 9.431 9.401 0.030 RESID 4 (T): HA 4.623 4.623 4.377 0.246 RESID 4 (T): H 7.982 7.982 7.421 0.561 RESID 5 (H): HA 4.182 4.182 4.155 0.027 RESID 5 (H): H 8.195 8.195 8.501 -0.306 RESID 6 (E): HA 4.003 4.003 3.998 0.005 RESID 6 (E): H 8.521 8.521 8.662 -0.141 RESID 7 (D): HA 4.450 4.450 4.501 -0.051 RESID 7 (D): H 7.563 7.563 8.027 -0.464 RESID 8 (C): HA 4.806 4.806 4.769 0.037 RESID 8 (C): H 7.880 7.880 7.638 0.242 RESID 9 (T): HA 3.881 3.881 4.060 -0.179 RESID 9 (T): H 7.657 7.657 7.863 -0.206 RESID 10 (L): HA 4.185 4.185 4.227 -0.042 RESID 10 (L): H 7.974 7.974 7.914 0.060 RESID 11 (L): HA 4.181 4.181 4.257 -0.076 RESID 11 (L): H 7.435 7.435 7.270 0.165 RESID 12 (C): HA 4.279 4.279 4.143 0.136 RESID 12 (C): H 7.868 7.868 8.729 -0.861 RESID 13 (Y): HA 4.368 4.368 4.537 -0.169 RESID 13 (Y): H 8.567 8.567 7.775 0.792 RESID 14 (D): HA 4.824 4.824 4.411 0.413 RESID 14 (D): H 7.421 7.421 8.015 -0.594 RESID 15 (T): HA 4.461 4.461 4.411 0.050 RESID 15 (T): H 8.561 8.561 8.205 0.356 RESID 16 (I): HA 4.175 4.175 4.432 -0.257 RESID 16 (I): H 8.442 8.442 8.352 0.090 RESID 18 (T): HA 4.460 4.460 4.501 -0.041 RESID 18 (T): H 7.432 7.432 8.054 -0.622 RESID 19 (C): HA 4.837 4.837 4.852 -0.015 RESID 19 (C): H 8.590 8.590 7.556 1.034 RESID 20 (V): HA 4.155 4.155 4.472 -0.317 RESID 20 (V): H 8.966 8.966 8.207 0.759 RESID 21 (D): HA 4.197 4.197 4.386 -0.189 RESID 21 (D): H 9.233 9.233 9.171 0.062 RESID 22 (G): H 7.878 7.878 8.535 -0.657 RESID 23 (K): HA 4.836 4.836 4.634 0.202 RESID 23 (K): H 7.758 7.758 8.000 -0.242 RESID 24 (C): HA 5.040 5.040 4.398 0.642 RESID 24 (C): H 8.644 8.644 8.830 -0.186 RESID 25 (K): HA 4.511 4.511 4.543 -0.032 RESID 25 (K): H 9.542 9.542 8.533 1.009 RESID 26 (C): HA 5.162 5.162 4.705 0.457 RESID 26 (C): H 8.747 8.747 8.656 0.091 N HA C CA CB H RESID 3 (V): ----- 0.061 ----- ----- ----- 0.030 RESID 4 (T): ----- 0.246 ----- ----- ----- 0.561 RESID 5 (H): ----- 0.027 ----- ----- ----- -0.306 RESID 6 (E): ----- 0.005 ----- ----- ----- -0.141 RESID 7 (D): ----- -0.051 ----- ----- ----- -0.464 RESID 8 (C): ----- 0.037 ----- ----- ----- 0.242 RESID 9 (T): ----- -0.179 ----- ----- ----- -0.206 RESID 10 (L): ----- -0.042 ----- ----- ----- 0.060 RESID 11 (L): ----- -0.076 ----- ----- ----- 0.165 RESID 12 (C): ----- 0.136 ----- ----- ----- -0.861 RESID 13 (Y): ----- -0.169 ----- ----- ----- 0.792 RESID 14 (D): ----- 0.413 ----- ----- ----- -0.594 RESID 15 (T): ----- 0.050 ----- ----- ----- 0.356 RESID 16 (I): ----- -0.257 ----- ----- ----- 0.090 RESID 18 (T): ----- -0.041 ----- ----- ----- -0.622 RESID 19 (C): ----- -0.015 ----- ----- ----- 1.034 RESID 20 (V): ----- -0.317 ----- ----- ----- 0.759 RESID 21 (D): ----- -0.189 ----- ----- ----- 0.062 RESID 22 (G): ----- ----- ----- ----- ----- -0.657 RESID 23 (K): ----- 0.202 ----- ----- ----- -0.242 RESID 24 (C): ----- 0.642 ----- ----- ----- -0.186 RESID 25 (K): ----- -0.032 ----- ----- ----- 1.009 RESID 26 (C): ----- 0.457 ----- ----- ----- 0.091 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 25 Average Difference: -0.078 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 24 Average Difference: -0.021 +/- 0.529 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.724 4.724 4.773 -0.049 RESID 2 (C): H 7.866 7.866 7.569 0.297 RESID 3 (V): HA 4.013 4.013 4.146 -0.133 RESID 3 (V): H 9.431 9.431 8.607 0.824 RESID 4 (T): HA 4.623 4.623 4.185 0.438 RESID 4 (T): H 7.982 7.982 7.733 0.249 RESID 5 (H): HA 4.182 4.182 4.900 -0.718 RESID 5 (H): H 8.195 8.195 8.175 0.020 RESID 6 (E): HA 4.003 4.003 4.035 -0.032 RESID 6 (E): H 8.521 8.521 8.513 0.008 RESID 7 (D): HA 4.450 4.450 4.511 -0.061 RESID 7 (D): H 7.563 7.563 8.859 -1.296 RESID 8 (C): HA 4.806 4.806 4.738 0.068 RESID 8 (C): H 7.880 7.880 7.905 -0.025 RESID 9 (T): HA 3.881 3.881 3.934 -0.053 RESID 9 (T): H 7.657 7.657 8.120 -0.463 RESID 10 (L): HA 4.185 4.185 4.178 0.007 RESID 10 (L): H 7.974 7.974 7.796 0.178 RESID 11 (L): HA 4.181 4.181 4.234 -0.053 RESID 11 (L): H 7.435 7.435 7.581 -0.146 RESID 12 (C): HA 4.279 4.279 4.162 0.117 RESID 12 (C): H 7.868 7.868 8.467 -0.599 RESID 13 (Y): HA 4.368 4.368 4.631 -0.263 RESID 13 (Y): H 8.567 8.567 7.763 0.804 RESID 14 (D): HA 4.824 4.824 4.432 0.392 RESID 14 (D): H 7.421 7.421 8.382 -0.961 RESID 15 (T): HA 4.461 4.461 4.706 -0.245 RESID 15 (T): H 8.561 8.561 8.412 0.149 RESID 16 (I): HA 4.175 4.175 3.705 0.470 RESID 16 (I): H 8.442 8.442 9.006 -0.564 RESID 18 (T): HA 4.460 4.460 4.827 -0.367 RESID 18 (T): H 7.432 7.432 7.642 -0.210 RESID 19 (C): HA 4.837 4.837 4.554 0.283 RESID 19 (C): H 8.590 8.590 7.762 0.828 RESID 20 (V): HA 4.155 4.155 4.215 -0.060 RESID 20 (V): H 8.966 8.966 8.400 0.566 RESID 21 (D): HA 4.197 4.197 4.303 -0.106 RESID 21 (D): H 9.233 9.233 8.093 1.140 RESID 22 (G): H 7.878 7.878 8.067 -0.189 RESID 23 (K): HA 4.836 4.836 4.627 0.209 RESID 23 (K): H 7.758 7.758 7.853 -0.095 RESID 24 (C): HA 5.040 5.040 4.675 0.365 RESID 24 (C): H 8.644 8.644 8.664 -0.020 RESID 25 (K): HA 4.511 4.511 4.611 -0.100 RESID 25 (K): H 9.542 9.542 8.281 1.261 RESID 26 (C): HA 5.162 5.162 5.234 -0.072 RESID 26 (C): H 8.747 8.747 8.619 0.128 N HA C CA CB H RESID 3 (V): ----- -0.133 ----- ----- ----- 0.824 RESID 4 (T): ----- 0.438 ----- ----- ----- 0.249 RESID 5 (H): ----- -0.718 ----- ----- ----- 0.020 RESID 6 (E): ----- -0.032 ----- ----- ----- 0.008 RESID 7 (D): ----- -0.061 ----- ----- ----- -1.296 RESID 8 (C): ----- 0.068 ----- ----- ----- -0.025 RESID 9 (T): ----- -0.053 ----- ----- ----- -0.463 RESID 10 (L): ----- 0.007 ----- ----- ----- 0.178 RESID 11 (L): ----- -0.053 ----- ----- ----- -0.146 RESID 12 (C): ----- 0.117 ----- ----- ----- -0.599 RESID 13 (Y): ----- -0.263 ----- ----- ----- 0.804 RESID 14 (D): ----- 0.392 ----- ----- ----- -0.961 RESID 15 (T): ----- -0.245 ----- ----- ----- 0.149 RESID 16 (I): ----- 0.470 ----- ----- ----- -0.564 RESID 18 (T): ----- -0.367 ----- ----- ----- -0.210 RESID 19 (C): ----- 0.283 ----- ----- ----- 0.828 RESID 20 (V): ----- -0.060 ----- ----- ----- 0.566 RESID 21 (D): ----- -0.106 ----- ----- ----- 1.140 RESID 22 (G): ----- ----- ----- ----- ----- -0.189 RESID 23 (K): ----- 0.209 ----- ----- ----- -0.095 RESID 24 (C): ----- 0.365 ----- ----- ----- -0.020 RESID 25 (K): ----- -0.100 ----- ----- ----- 1.261 RESID 26 (C): ----- -0.072 ----- ----- ----- 0.128 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 25 Average Difference: -0.025 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 24 Average Difference: -0.079 +/- 0.622 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.724 4.724 4.860 -0.136 RESID 2 (C): H 7.866 7.866 8.250 -0.384 RESID 3 (V): HA 4.013 4.013 3.977 0.036 RESID 3 (V): H 9.431 9.431 9.238 0.193 RESID 4 (T): HA 4.623 4.623 4.523 0.100 RESID 4 (T): H 7.982 7.982 7.541 0.441 RESID 5 (H): HA 4.182 4.182 4.335 -0.153 RESID 5 (H): H 8.195 8.195 9.085 -0.890 RESID 6 (E): HA 4.003 4.003 3.747 0.256 RESID 6 (E): H 8.521 8.521 8.259 0.262 RESID 7 (D): HA 4.450 4.450 4.450 0.000 RESID 7 (D): H 7.563 7.563 7.820 -0.257 RESID 8 (C): HA 4.806 4.806 4.676 0.130 RESID 8 (C): H 7.880 7.880 7.651 0.229 RESID 9 (T): HA 3.881 3.881 3.993 -0.112 RESID 9 (T): H 7.657 7.657 8.077 -0.420 RESID 10 (L): HA 4.185 4.185 4.196 -0.011 RESID 10 (L): H 7.974 7.974 7.886 0.088 RESID 11 (L): HA 4.181 4.181 4.245 -0.064 RESID 11 (L): H 7.435 7.435 7.320 0.115 RESID 12 (C): HA 4.279 4.279 4.152 0.127 RESID 12 (C): H 7.868 7.868 8.690 -0.822 RESID 13 (Y): HA 4.368 4.368 4.553 -0.185 RESID 13 (Y): H 8.567 8.567 8.279 0.288 RESID 14 (D): HA 4.824 4.824 4.488 0.336 RESID 14 (D): H 7.421 7.421 8.226 -0.805 RESID 15 (T): HA 4.461 4.461 4.288 0.173 RESID 15 (T): H 8.561 8.561 8.434 0.127 RESID 16 (I): HA 4.175 4.175 3.662 0.513 RESID 16 (I): H 8.442 8.442 9.053 -0.611 RESID 18 (T): HA 4.460 4.460 4.541 -0.081 RESID 18 (T): H 7.432 7.432 7.698 -0.266 RESID 19 (C): HA 4.837 4.837 4.815 0.022 RESID 19 (C): H 8.590 8.590 8.128 0.462 RESID 20 (V): HA 4.155 4.155 4.462 -0.307 RESID 20 (V): H 8.966 8.966 8.881 0.085 RESID 21 (D): HA 4.197 4.197 4.403 -0.206 RESID 21 (D): H 9.233 9.233 9.004 0.229 RESID 22 (G): H 7.878 7.878 8.295 -0.417 RESID 23 (K): HA 4.836 4.836 4.623 0.213 RESID 23 (K): H 7.758 7.758 8.098 -0.340 RESID 24 (C): HA 5.040 5.040 4.645 0.395 RESID 24 (C): H 8.644 8.644 8.679 -0.035 RESID 25 (K): HA 4.511 4.511 4.531 -0.020 RESID 25 (K): H 9.542 9.542 8.852 0.690 RESID 26 (C): HA 5.162 5.162 4.777 0.385 RESID 26 (C): H 8.747 8.747 8.722 0.025 N HA C CA CB H RESID 3 (V): ----- 0.036 ----- ----- ----- 0.193 RESID 4 (T): ----- 0.100 ----- ----- ----- 0.441 RESID 5 (H): ----- -0.153 ----- ----- ----- -0.890 RESID 6 (E): ----- 0.256 ----- ----- ----- 0.262 RESID 7 (D): ----- 0.000 ----- ----- ----- -0.257 RESID 8 (C): ----- 0.130 ----- ----- ----- 0.229 RESID 9 (T): ----- -0.112 ----- ----- ----- -0.420 RESID 10 (L): ----- -0.011 ----- ----- ----- 0.088 RESID 11 (L): ----- -0.064 ----- ----- ----- 0.115 RESID 12 (C): ----- 0.127 ----- ----- ----- -0.822 RESID 13 (Y): ----- -0.185 ----- ----- ----- 0.288 RESID 14 (D): ----- 0.336 ----- ----- ----- -0.805 RESID 15 (T): ----- 0.173 ----- ----- ----- 0.127 RESID 16 (I): ----- 0.513 ----- ----- ----- -0.611 RESID 18 (T): ----- -0.081 ----- ----- ----- -0.266 RESID 19 (C): ----- 0.022 ----- ----- ----- 0.462 RESID 20 (V): ----- -0.307 ----- ----- ----- 0.085 RESID 21 (D): ----- -0.206 ----- ----- ----- 0.229 RESID 22 (G): ----- ----- ----- ----- ----- -0.417 RESID 23 (K): ----- 0.213 ----- ----- ----- -0.340 RESID 24 (C): ----- 0.395 ----- ----- ----- -0.035 RESID 25 (K): ----- -0.020 ----- ----- ----- 0.690 RESID 26 (C): ----- 0.385 ----- ----- ----- 0.025 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: 25 Average Difference: -0.091 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 24 Average Difference: 0.084 +/- 0.432 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.724 4.724 4.799 -0.075 RESID 2 (C): H 7.866 7.866 7.637 0.229 RESID 3 (V): HA 4.013 4.013 4.430 -0.417 RESID 3 (V): H 9.431 9.431 9.161 0.270 RESID 4 (T): HA 4.623 4.623 4.614 0.009 RESID 4 (T): H 7.982 7.982 9.070 -1.088 RESID 5 (H): HA 4.182 4.182 4.917 -0.735 RESID 5 (H): H 8.195 8.195 7.552 0.643 RESID 6 (E): HA 4.003 4.003 3.971 0.032 RESID 6 (E): H 8.521 8.521 7.687 0.834 RESID 7 (D): HA 4.450 4.450 4.438 0.012 RESID 7 (D): H 7.563 7.563 8.774 -1.211 RESID 8 (C): HA 4.806 4.806 4.833 -0.027 RESID 8 (C): H 7.880 7.880 7.987 -0.107 RESID 9 (T): HA 3.881 3.881 4.037 -0.156 RESID 9 (T): H 7.657 7.657 7.938 -0.281 RESID 10 (L): HA 4.185 4.185 4.437 -0.252 RESID 10 (L): H 7.974 7.974 7.551 0.423 RESID 11 (L): HA 4.181 4.181 4.302 -0.121 RESID 11 (L): H 7.435 7.435 7.704 -0.269 RESID 12 (C): HA 4.279 4.279 4.209 0.070 RESID 12 (C): H 7.868 7.868 8.804 -0.936 RESID 13 (Y): HA 4.368 4.368 4.558 -0.190 RESID 13 (Y): H 8.567 8.567 7.931 0.636 RESID 14 (D): HA 4.824 4.824 4.374 0.450 RESID 14 (D): H 7.421 7.421 8.226 -0.805 RESID 15 (T): HA 4.461 4.461 4.636 -0.175 RESID 15 (T): H 8.561 8.561 8.410 0.151 RESID 16 (I): HA 4.175 4.175 3.740 0.435 RESID 16 (I): H 8.442 8.442 8.516 -0.074 RESID 18 (T): HA 4.460 4.460 4.752 -0.292 RESID 18 (T): H 7.432 7.432 7.772 -0.340 RESID 19 (C): HA 4.837 4.837 4.967 -0.130 RESID 19 (C): H 8.590 8.590 7.783 0.807 RESID 20 (V): HA 4.155 4.155 4.461 -0.306 RESID 20 (V): H 8.966 8.966 8.503 0.463 RESID 21 (D): HA 4.197 4.197 4.336 -0.139 RESID 21 (D): H 9.233 9.233 9.052 0.181 RESID 22 (G): H 7.878 7.878 8.267 -0.389 RESID 23 (K): HA 4.836 4.836 4.620 0.216 RESID 23 (K): H 7.758 7.758 8.030 -0.272 RESID 24 (C): HA 5.040 5.040 4.450 0.590 RESID 24 (C): H 8.644 8.644 8.641 0.003 RESID 25 (K): HA 4.511 4.511 4.545 -0.034 RESID 25 (K): H 9.542 9.542 8.450 1.092 RESID 26 (C): HA 5.162 5.162 4.529 0.633 RESID 26 (C): H 8.747 8.747 8.767 -0.020 N HA C CA CB H RESID 3 (V): ----- -0.417 ----- ----- ----- 0.270 RESID 4 (T): ----- 0.009 ----- ----- ----- -1.088 RESID 5 (H): ----- -0.735 ----- ----- ----- 0.643 RESID 6 (E): ----- 0.032 ----- ----- ----- 0.834 RESID 7 (D): ----- 0.012 ----- ----- ----- -1.211 RESID 8 (C): ----- -0.027 ----- ----- ----- -0.107 RESID 9 (T): ----- -0.156 ----- ----- ----- -0.281 RESID 10 (L): ----- -0.252 ----- ----- ----- 0.423 RESID 11 (L): ----- -0.121 ----- ----- ----- -0.269 RESID 12 (C): ----- 0.070 ----- ----- ----- -0.936 RESID 13 (Y): ----- -0.190 ----- ----- ----- 0.636 RESID 14 (D): ----- 0.450 ----- ----- ----- -0.805 RESID 15 (T): ----- -0.175 ----- ----- ----- 0.151 RESID 16 (I): ----- 0.435 ----- ----- ----- -0.074 RESID 18 (T): ----- -0.292 ----- ----- ----- -0.340 RESID 19 (C): ----- -0.130 ----- ----- ----- 0.807 RESID 20 (V): ----- -0.306 ----- ----- ----- 0.463 RESID 21 (D): ----- -0.139 ----- ----- ----- 0.181 RESID 22 (G): ----- ----- ----- ----- ----- -0.389 RESID 23 (K): ----- 0.216 ----- ----- ----- -0.272 RESID 24 (C): ----- 0.590 ----- ----- ----- 0.003 RESID 25 (K): ----- -0.034 ----- ----- ----- 1.092 RESID 26 (C): ----- 0.633 ----- ----- ----- -0.020 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 25 Average Difference: -0.006 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 24 Average Difference: 0.003 +/- 0.612 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.724 4.724 4.716 0.008 RESID 2 (C): H 7.866 7.866 7.766 0.100 RESID 3 (V): HA 4.013 4.013 4.250 -0.237 RESID 3 (V): H 9.431 9.431 9.354 0.077 RESID 4 (T): HA 4.623 4.623 4.545 0.078 RESID 4 (T): H 7.982 7.982 7.497 0.485 RESID 5 (H): HA 4.182 4.182 4.386 -0.204 RESID 5 (H): H 8.195 8.195 8.497 -0.302 RESID 6 (E): HA 4.003 4.003 4.116 -0.113 RESID 6 (E): H 8.521 8.521 8.103 0.418 RESID 7 (D): HA 4.450 4.450 4.429 0.021 RESID 7 (D): H 7.563 7.563 8.382 -0.819 RESID 8 (C): HA 4.806 4.806 4.891 -0.085 RESID 8 (C): H 7.880 7.880 7.518 0.362 RESID 9 (T): HA 3.881 3.881 4.089 -0.208 RESID 9 (T): H 7.657 7.657 7.907 -0.250 RESID 10 (L): HA 4.185 4.185 4.226 -0.041 RESID 10 (L): H 7.974 7.974 7.647 0.327 RESID 11 (L): HA 4.181 4.181 4.421 -0.240 RESID 11 (L): H 7.435 7.435 7.201 0.234 RESID 12 (C): HA 4.279 4.279 4.204 0.075 RESID 12 (C): H 7.868 7.868 8.784 -0.916 RESID 13 (Y): HA 4.368 4.368 4.523 -0.155 RESID 13 (Y): H 8.567 8.567 7.744 0.823 RESID 14 (D): HA 4.824 4.824 4.360 0.464 RESID 14 (D): H 7.421 7.421 8.139 -0.718 RESID 15 (T): HA 4.461 4.461 4.547 -0.086 RESID 15 (T): H 8.561 8.561 8.357 0.204 RESID 16 (I): HA 4.175 4.175 3.664 0.511 RESID 16 (I): H 8.442 8.442 9.100 -0.658 RESID 18 (T): HA 4.460 4.460 4.687 -0.227 RESID 18 (T): H 7.432 7.432 7.630 -0.198 RESID 19 (C): HA 4.837 4.837 4.489 0.348 RESID 19 (C): H 8.590 8.590 7.879 0.711 RESID 20 (V): HA 4.155 4.155 4.446 -0.291 RESID 20 (V): H 8.966 8.966 8.568 0.398 RESID 21 (D): HA 4.197 4.197 4.403 -0.206 RESID 21 (D): H 9.233 9.233 9.018 0.215 RESID 22 (G): H 7.878 7.878 8.232 -0.354 RESID 23 (K): HA 4.836 4.836 4.647 0.189 RESID 23 (K): H 7.758 7.758 8.073 -0.315 RESID 24 (C): HA 5.040 5.040 4.646 0.394 RESID 24 (C): H 8.644 8.644 8.717 -0.073 RESID 25 (K): HA 4.511 4.511 4.464 0.047 RESID 25 (K): H 9.542 9.542 8.335 1.207 RESID 26 (C): HA 5.162 5.162 4.471 0.691 RESID 26 (C): H 8.747 8.747 8.757 -0.010 N HA C CA CB H RESID 3 (V): ----- -0.237 ----- ----- ----- 0.077 RESID 4 (T): ----- 0.078 ----- ----- ----- 0.485 RESID 5 (H): ----- -0.204 ----- ----- ----- -0.302 RESID 6 (E): ----- -0.113 ----- ----- ----- 0.418 RESID 7 (D): ----- 0.021 ----- ----- ----- -0.819 RESID 8 (C): ----- -0.085 ----- ----- ----- 0.362 RESID 9 (T): ----- -0.208 ----- ----- ----- -0.250 RESID 10 (L): ----- -0.041 ----- ----- ----- 0.327 RESID 11 (L): ----- -0.240 ----- ----- ----- 0.234 RESID 12 (C): ----- 0.075 ----- ----- ----- -0.916 RESID 13 (Y): ----- -0.155 ----- ----- ----- 0.823 RESID 14 (D): ----- 0.464 ----- ----- ----- -0.718 RESID 15 (T): ----- -0.086 ----- ----- ----- 0.204 RESID 16 (I): ----- 0.511 ----- ----- ----- -0.658 RESID 18 (T): ----- -0.227 ----- ----- ----- -0.198 RESID 19 (C): ----- 0.348 ----- ----- ----- 0.711 RESID 20 (V): ----- -0.291 ----- ----- ----- 0.398 RESID 21 (D): ----- -0.206 ----- ----- ----- 0.215 RESID 22 (G): ----- ----- ----- ----- ----- -0.354 RESID 23 (K): ----- 0.189 ----- ----- ----- -0.315 RESID 24 (C): ----- 0.394 ----- ----- ----- -0.073 RESID 25 (K): ----- 0.047 ----- ----- ----- 1.207 RESID 26 (C): ----- 0.691 ----- ----- ----- -0.010 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: 25 Average Difference: -0.064 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 24 Average Difference: -0.040 +/- 0.529 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.724 4.724 4.790 -0.066 RESID 2 (C): H 7.866 7.866 8.164 -0.298 RESID 3 (V): HA 4.013 4.013 3.987 0.026 RESID 3 (V): H 9.431 9.431 8.958 0.473 RESID 4 (T): HA 4.623 4.623 4.385 0.238 RESID 4 (T): H 7.982 7.982 7.292 0.690 RESID 5 (H): HA 4.182 4.182 4.325 -0.143 RESID 5 (H): H 8.195 8.195 8.845 -0.650 RESID 6 (E): HA 4.003 4.003 4.072 -0.069 RESID 6 (E): H 8.521 8.521 8.849 -0.328 RESID 7 (D): HA 4.450 4.450 4.473 -0.023 RESID 7 (D): H 7.563 7.563 7.905 -0.342 RESID 8 (C): HA 4.806 4.806 4.743 0.063 RESID 8 (C): H 7.880 7.880 7.653 0.227 RESID 9 (T): HA 3.881 3.881 4.092 -0.211 RESID 9 (T): H 7.657 7.657 8.095 -0.438 RESID 10 (L): HA 4.185 4.185 4.435 -0.250 RESID 10 (L): H 7.974 7.974 7.547 0.427 RESID 11 (L): HA 4.181 4.181 4.449 -0.268 RESID 11 (L): H 7.435 7.435 7.539 -0.104 RESID 12 (C): HA 4.279 4.279 4.297 -0.018 RESID 12 (C): H 7.868 7.868 8.598 -0.730 RESID 13 (Y): HA 4.368 4.368 4.556 -0.188 RESID 13 (Y): H 8.567 8.567 7.939 0.628 RESID 14 (D): HA 4.824 4.824 4.342 0.482 RESID 14 (D): H 7.421 7.421 7.665 -0.244 RESID 15 (T): HA 4.461 4.461 4.041 0.420 RESID 15 (T): H 8.561 8.561 8.247 0.314 RESID 16 (I): HA 4.175 4.175 4.091 0.084 RESID 16 (I): H 8.442 8.442 7.751 0.691 RESID 18 (T): HA 4.460 4.460 4.139 0.321 RESID 18 (T): H 7.432 7.432 7.686 -0.254 RESID 19 (C): HA 4.837 4.837 4.417 0.420 RESID 19 (C): H 8.590 8.590 7.541 1.049 RESID 20 (V): HA 4.155 4.155 4.468 -0.313 RESID 20 (V): H 8.966 8.966 8.287 0.679 RESID 21 (D): HA 4.197 4.197 4.354 -0.157 RESID 21 (D): H 9.233 9.233 9.072 0.161 RESID 22 (G): H 7.878 7.878 8.572 -0.694 RESID 23 (K): HA 4.836 4.836 4.660 0.176 RESID 23 (K): H 7.758 7.758 8.221 -0.463 RESID 24 (C): HA 5.040 5.040 4.534 0.506 RESID 24 (C): H 8.644 8.644 8.627 0.017 RESID 25 (K): HA 4.511 4.511 4.505 0.006 RESID 25 (K): H 9.542 9.542 8.488 1.054 RESID 26 (C): HA 5.162 5.162 4.615 0.547 RESID 26 (C): H 8.747 8.747 8.674 0.073 N HA C CA CB H RESID 3 (V): ----- 0.026 ----- ----- ----- 0.473 RESID 4 (T): ----- 0.238 ----- ----- ----- 0.690 RESID 5 (H): ----- -0.143 ----- ----- ----- -0.650 RESID 6 (E): ----- -0.069 ----- ----- ----- -0.328 RESID 7 (D): ----- -0.023 ----- ----- ----- -0.342 RESID 8 (C): ----- 0.063 ----- ----- ----- 0.227 RESID 9 (T): ----- -0.211 ----- ----- ----- -0.438 RESID 10 (L): ----- -0.250 ----- ----- ----- 0.427 RESID 11 (L): ----- -0.268 ----- ----- ----- -0.104 RESID 12 (C): ----- -0.018 ----- ----- ----- -0.730 RESID 13 (Y): ----- -0.188 ----- ----- ----- 0.628 RESID 14 (D): ----- 0.482 ----- ----- ----- -0.244 RESID 15 (T): ----- 0.420 ----- ----- ----- 0.314 RESID 16 (I): ----- 0.084 ----- ----- ----- 0.691 RESID 18 (T): ----- 0.321 ----- ----- ----- -0.254 RESID 19 (C): ----- 0.420 ----- ----- ----- 1.049 RESID 20 (V): ----- -0.313 ----- ----- ----- 0.679 RESID 21 (D): ----- -0.157 ----- ----- ----- 0.161 RESID 22 (G): ----- ----- ----- ----- ----- -0.694 RESID 23 (K): ----- 0.176 ----- ----- ----- -0.463 RESID 24 (C): ----- 0.506 ----- ----- ----- 0.017 RESID 25 (K): ----- 0.006 ----- ----- ----- 1.054 RESID 26 (C): ----- 0.547 ----- ----- ----- 0.073 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: 25 Average Difference: -0.103 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 24 Average Difference: -0.081 +/- 0.541 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.724 4.724 4.493 0.231 RESID 2 (C): H 7.866 7.866 8.073 -0.207 RESID 3 (V): HA 4.013 4.013 3.828 0.185 RESID 3 (V): H 9.431 9.431 8.846 0.585 RESID 4 (T): HA 4.623 4.623 4.289 0.334 RESID 4 (T): H 7.982 7.982 7.552 0.430 RESID 5 (H): HA 4.182 4.182 4.295 -0.113 RESID 5 (H): H 8.195 8.195 7.863 0.332 RESID 6 (E): HA 4.003 4.003 4.062 -0.059 RESID 6 (E): H 8.521 8.521 8.882 -0.361 RESID 7 (D): HA 4.450 4.450 4.513 -0.063 RESID 7 (D): H 7.563 7.563 7.907 -0.344 RESID 8 (C): HA 4.806 4.806 4.787 0.019 RESID 8 (C): H 7.880 7.880 7.770 0.110 RESID 9 (T): HA 3.881 3.881 4.043 -0.162 RESID 9 (T): H 7.657 7.657 7.941 -0.284 RESID 10 (L): HA 4.185 4.185 4.178 0.007 RESID 10 (L): H 7.974 7.974 7.946 0.028 RESID 11 (L): HA 4.181 4.181 4.319 -0.138 RESID 11 (L): H 7.435 7.435 7.572 -0.137 RESID 12 (C): HA 4.279 4.279 4.095 0.184 RESID 12 (C): H 7.868 7.868 8.773 -0.905 RESID 13 (Y): HA 4.368 4.368 4.534 -0.166 RESID 13 (Y): H 8.567 8.567 7.724 0.843 RESID 14 (D): HA 4.824 4.824 4.362 0.462 RESID 14 (D): H 7.421 7.421 8.235 -0.814 RESID 15 (T): HA 4.461 4.461 4.252 0.209 RESID 15 (T): H 8.561 8.561 8.416 0.145 RESID 16 (I): HA 4.175 4.175 4.175 0.000 RESID 16 (I): H 8.442 8.442 8.210 0.232 RESID 18 (T): HA 4.460 4.460 4.738 -0.278 RESID 18 (T): H 7.432 7.432 8.109 -0.677 RESID 19 (C): HA 4.837 4.837 4.647 0.190 RESID 19 (C): H 8.590 8.590 7.421 1.169 RESID 20 (V): HA 4.155 4.155 4.153 0.002 RESID 20 (V): H 8.966 8.966 8.259 0.707 RESID 21 (D): HA 4.197 4.197 4.265 -0.068 RESID 21 (D): H 9.233 9.233 8.163 1.070 RESID 22 (G): H 7.878 7.878 7.869 0.009 RESID 23 (K): HA 4.836 4.836 4.718 0.118 RESID 23 (K): H 7.758 7.758 7.826 -0.068 RESID 24 (C): HA 5.040 5.040 4.433 0.607 RESID 24 (C): H 8.644 8.644 8.737 -0.093 RESID 25 (K): HA 4.511 4.511 4.383 0.128 RESID 25 (K): H 9.542 9.542 8.033 1.509 RESID 26 (C): HA 5.162 5.162 4.541 0.621 RESID 26 (C): H 8.747 8.747 8.668 0.079 N HA C CA CB H RESID 3 (V): ----- 0.185 ----- ----- ----- 0.585 RESID 4 (T): ----- 0.334 ----- ----- ----- 0.430 RESID 5 (H): ----- -0.113 ----- ----- ----- 0.332 RESID 6 (E): ----- -0.059 ----- ----- ----- -0.361 RESID 7 (D): ----- -0.063 ----- ----- ----- -0.344 RESID 8 (C): ----- 0.019 ----- ----- ----- 0.110 RESID 9 (T): ----- -0.162 ----- ----- ----- -0.284 RESID 10 (L): ----- 0.007 ----- ----- ----- 0.028 RESID 11 (L): ----- -0.138 ----- ----- ----- -0.137 RESID 12 (C): ----- 0.184 ----- ----- ----- -0.905 RESID 13 (Y): ----- -0.166 ----- ----- ----- 0.843 RESID 14 (D): ----- 0.462 ----- ----- ----- -0.814 RESID 15 (T): ----- 0.209 ----- ----- ----- 0.145 RESID 16 (I): ----- 0.000 ----- ----- ----- 0.232 RESID 18 (T): ----- -0.278 ----- ----- ----- -0.677 RESID 19 (C): ----- 0.190 ----- ----- ----- 1.169 RESID 20 (V): ----- 0.002 ----- ----- ----- 0.707 RESID 21 (D): ----- -0.068 ----- ----- ----- 1.070 RESID 22 (G): ----- ----- ----- ----- ----- 0.009 RESID 23 (K): ----- 0.118 ----- ----- ----- -0.068 RESID 24 (C): ----- 0.607 ----- ----- ----- -0.093 RESID 25 (K): ----- 0.128 ----- ----- ----- 1.509 RESID 26 (C): ----- 0.621 ----- ----- ----- 0.079 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 25 Average Difference: -0.092 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 24 Average Difference: -0.140 +/- 0.612 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.724 4.724 4.844 -0.120 RESID 2 (C): H 7.866 7.866 7.854 0.012 RESID 3 (V): HA 4.013 4.013 4.275 -0.262 RESID 3 (V): H 9.431 9.431 8.446 0.985 RESID 4 (T): HA 4.623 4.623 4.436 0.187 RESID 4 (T): H 7.982 7.982 7.322 0.660 RESID 5 (H): HA 4.182 4.182 4.330 -0.148 RESID 5 (H): H 8.195 8.195 8.671 -0.476 RESID 6 (E): HA 4.003 4.003 4.095 -0.092 RESID 6 (E): H 8.521 8.521 8.437 0.084 RESID 7 (D): HA 4.450 4.450 4.441 0.009 RESID 7 (D): H 7.563 7.563 8.468 -0.905 RESID 8 (C): HA 4.806 4.806 4.740 0.066 RESID 8 (C): H 7.880 7.880 7.641 0.239 RESID 9 (T): HA 3.881 3.881 4.027 -0.146 RESID 9 (T): H 7.657 7.657 7.842 -0.185 RESID 10 (L): HA 4.185 4.185 4.207 -0.022 RESID 10 (L): H 7.974 7.974 7.658 0.316 RESID 11 (L): HA 4.181 4.181 4.331 -0.150 RESID 11 (L): H 7.435 7.435 7.532 -0.097 RESID 12 (C): HA 4.279 4.279 4.321 -0.042 RESID 12 (C): H 7.868 7.868 8.764 -0.896 RESID 13 (Y): HA 4.368 4.368 4.536 -0.168 RESID 13 (Y): H 8.567 8.567 7.934 0.633 RESID 14 (D): HA 4.824 4.824 4.390 0.434 RESID 14 (D): H 7.421 7.421 7.963 -0.542 RESID 15 (T): HA 4.461 4.461 4.211 0.250 RESID 15 (T): H 8.561 8.561 8.534 0.027 RESID 16 (I): HA 4.175 4.175 4.130 0.045 RESID 16 (I): H 8.442 8.442 8.010 0.432 RESID 18 (T): HA 4.460 4.460 4.055 0.405 RESID 18 (T): H 7.432 7.432 7.702 -0.270 RESID 19 (C): HA 4.837 4.837 4.422 0.415 RESID 19 (C): H 8.590 8.590 7.495 1.095 RESID 20 (V): HA 4.155 4.155 4.207 -0.052 RESID 20 (V): H 8.966 8.966 8.742 0.224 RESID 21 (D): HA 4.197 4.197 4.244 -0.047 RESID 21 (D): H 9.233 9.233 8.152 1.081 RESID 22 (G): H 7.878 7.878 8.067 -0.189 RESID 23 (K): HA 4.836 4.836 4.658 0.178 RESID 23 (K): H 7.758 7.758 7.530 0.228 RESID 24 (C): HA 5.040 5.040 4.608 0.432 RESID 24 (C): H 8.644 8.644 8.617 0.027 RESID 25 (K): HA 4.511 4.511 4.495 0.016 RESID 25 (K): H 9.542 9.542 8.425 1.117 RESID 26 (C): HA 5.162 5.162 4.954 0.208 RESID 26 (C): H 8.747 8.747 8.524 0.223 N HA C CA CB H RESID 3 (V): ----- -0.262 ----- ----- ----- 0.985 RESID 4 (T): ----- 0.187 ----- ----- ----- 0.660 RESID 5 (H): ----- -0.148 ----- ----- ----- -0.476 RESID 6 (E): ----- -0.092 ----- ----- ----- 0.084 RESID 7 (D): ----- 0.009 ----- ----- ----- -0.905 RESID 8 (C): ----- 0.066 ----- ----- ----- 0.239 RESID 9 (T): ----- -0.146 ----- ----- ----- -0.185 RESID 10 (L): ----- -0.022 ----- ----- ----- 0.316 RESID 11 (L): ----- -0.150 ----- ----- ----- -0.097 RESID 12 (C): ----- -0.042 ----- ----- ----- -0.896 RESID 13 (Y): ----- -0.168 ----- ----- ----- 0.633 RESID 14 (D): ----- 0.434 ----- ----- ----- -0.542 RESID 15 (T): ----- 0.250 ----- ----- ----- 0.027 RESID 16 (I): ----- 0.045 ----- ----- ----- 0.432 RESID 18 (T): ----- 0.405 ----- ----- ----- -0.270 RESID 19 (C): ----- 0.415 ----- ----- ----- 1.095 RESID 20 (V): ----- -0.052 ----- ----- ----- 0.224 RESID 21 (D): ----- -0.047 ----- ----- ----- 1.081 RESID 22 (G): ----- ----- ----- ----- ----- -0.189 RESID 23 (K): ----- 0.178 ----- ----- ----- 0.228 RESID 24 (C): ----- 0.432 ----- ----- ----- 0.027 RESID 25 (K): ----- 0.016 ----- ----- ----- 1.117 RESID 26 (C): ----- 0.208 ----- ----- ----- 0.223 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 25 Average Difference: -0.080 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 24 Average Difference: -0.159 +/- 0.575 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.724 4.724 4.858 -0.134 RESID 2 (C): H 7.866 7.866 8.356 -0.490 RESID 3 (V): HA 4.013 4.013 3.781 0.232 RESID 3 (V): H 9.431 9.431 9.410 0.021 RESID 4 (T): HA 4.623 4.623 4.521 0.102 RESID 4 (T): H 7.982 7.982 7.403 0.579 RESID 5 (H): HA 4.182 4.182 4.240 -0.058 RESID 5 (H): H 8.195 8.195 8.933 -0.738 RESID 6 (E): HA 4.003 4.003 3.705 0.298 RESID 6 (E): H 8.521 8.521 7.832 0.689 RESID 7 (D): HA 4.450 4.450 4.489 -0.039 RESID 7 (D): H 7.563 7.563 7.862 -0.299 RESID 8 (C): HA 4.806 4.806 4.824 -0.018 RESID 8 (C): H 7.880 7.880 7.792 0.088 RESID 9 (T): HA 3.881 3.881 3.916 -0.035 RESID 9 (T): H 7.657 7.657 7.858 -0.201 RESID 10 (L): HA 4.185 4.185 4.157 0.028 RESID 10 (L): H 7.974 7.974 7.921 0.053 RESID 11 (L): HA 4.181 4.181 4.322 -0.141 RESID 11 (L): H 7.435 7.435 7.295 0.140 RESID 12 (C): HA 4.279 4.279 4.162 0.117 RESID 12 (C): H 7.868 7.868 8.634 -0.766 RESID 13 (Y): HA 4.368 4.368 4.572 -0.203 RESID 13 (Y): H 8.567 8.567 7.807 0.760 RESID 14 (D): HA 4.824 4.824 4.324 0.500 RESID 14 (D): H 7.421 7.421 8.372 -0.951 RESID 15 (T): HA 4.461 4.461 4.640 -0.179 RESID 15 (T): H 8.561 8.561 8.327 0.234 RESID 16 (I): HA 4.175 4.175 3.561 0.614 RESID 16 (I): H 8.442 8.442 9.064 -0.622 RESID 18 (T): HA 4.460 4.460 4.662 -0.202 RESID 18 (T): H 7.432 7.432 7.792 -0.360 RESID 19 (C): HA 4.837 4.837 4.763 0.074 RESID 19 (C): H 8.590 8.590 7.526 1.064 RESID 20 (V): HA 4.155 4.155 4.440 -0.285 RESID 20 (V): H 8.966 8.966 7.949 1.017 RESID 21 (D): HA 4.197 4.197 4.354 -0.157 RESID 21 (D): H 9.233 9.233 9.207 0.026 RESID 22 (G): H 7.878 7.878 8.561 -0.683 RESID 23 (K): HA 4.836 4.836 4.677 0.159 RESID 23 (K): H 7.758 7.758 8.052 -0.294 RESID 24 (C): HA 5.040 5.040 4.376 0.664 RESID 24 (C): H 8.644 8.644 8.728 -0.084 RESID 25 (K): HA 4.511 4.511 4.469 0.042 RESID 25 (K): H 9.542 9.542 8.255 1.287 RESID 26 (C): HA 5.162 5.162 4.460 0.702 RESID 26 (C): H 8.747 8.747 8.893 -0.146 N HA C CA CB H RESID 3 (V): ----- 0.232 ----- ----- ----- 0.021 RESID 4 (T): ----- 0.102 ----- ----- ----- 0.579 RESID 5 (H): ----- -0.058 ----- ----- ----- -0.738 RESID 6 (E): ----- 0.298 ----- ----- ----- 0.689 RESID 7 (D): ----- -0.039 ----- ----- ----- -0.299 RESID 8 (C): ----- -0.018 ----- ----- ----- 0.088 RESID 9 (T): ----- -0.035 ----- ----- ----- -0.201 RESID 10 (L): ----- 0.028 ----- ----- ----- 0.053 RESID 11 (L): ----- -0.141 ----- ----- ----- 0.140 RESID 12 (C): ----- 0.117 ----- ----- ----- -0.766 RESID 13 (Y): ----- -0.203 ----- ----- ----- 0.760 RESID 14 (D): ----- 0.500 ----- ----- ----- -0.951 RESID 15 (T): ----- -0.179 ----- ----- ----- 0.234 RESID 16 (I): ----- 0.614 ----- ----- ----- -0.622 RESID 18 (T): ----- -0.202 ----- ----- ----- -0.360 RESID 19 (C): ----- 0.074 ----- ----- ----- 1.064 RESID 20 (V): ----- -0.285 ----- ----- ----- 1.017 RESID 21 (D): ----- -0.157 ----- ----- ----- 0.026 RESID 22 (G): ----- ----- ----- ----- ----- -0.683 RESID 23 (K): ----- 0.159 ----- ----- ----- -0.294 RESID 24 (C): ----- 0.664 ----- ----- ----- -0.084 RESID 25 (K): ----- 0.042 ----- ----- ----- 1.287 RESID 26 (C): ----- 0.702 ----- ----- ----- -0.146 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 25 Average Difference: -0.121 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 24 Average Difference: -0.013 +/- 0.618 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.724 4.724 4.769 -0.045 RESID 2 (C): H 7.866 7.866 7.953 -0.087 RESID 3 (V): HA 4.013 4.013 3.714 0.299 RESID 3 (V): H 9.431 9.431 9.564 -0.133 RESID 4 (T): HA 4.623 4.623 4.188 0.435 RESID 4 (T): H 7.982 7.982 8.060 -0.078 RESID 5 (H): HA 4.182 4.182 4.921 -0.739 RESID 5 (H): H 8.195 8.195 8.011 0.184 RESID 6 (E): HA 4.003 4.003 4.058 -0.055 RESID 6 (E): H 8.521 8.521 8.349 0.172 RESID 7 (D): HA 4.450 4.450 4.496 -0.046 RESID 7 (D): H 7.563 7.563 8.833 -1.270 RESID 8 (C): HA 4.806 4.806 4.870 -0.064 RESID 8 (C): H 7.880 7.880 7.840 0.040 RESID 9 (T): HA 3.881 3.881 4.042 -0.161 RESID 9 (T): H 7.657 7.657 8.106 -0.449 RESID 10 (L): HA 4.185 4.185 4.458 -0.273 RESID 10 (L): H 7.974 7.974 7.624 0.350 RESID 11 (L): HA 4.181 4.181 4.272 -0.091 RESID 11 (L): H 7.435 7.435 7.689 -0.254 RESID 12 (C): HA 4.279 4.279 4.235 0.044 RESID 12 (C): H 7.868 7.868 8.745 -0.877 RESID 13 (Y): HA 4.368 4.368 4.470 -0.102 RESID 13 (Y): H 8.567 8.567 7.788 0.779 RESID 14 (D): HA 4.824 4.824 4.423 0.401 RESID 14 (D): H 7.421 7.421 7.993 -0.572 RESID 15 (T): HA 4.461 4.461 4.280 0.181 RESID 15 (T): H 8.561 8.561 8.233 0.328 RESID 16 (I): HA 4.175 4.175 3.783 0.392 RESID 16 (I): H 8.442 8.442 8.403 0.039 RESID 18 (T): HA 4.460 4.460 4.302 0.158 RESID 18 (T): H 7.432 7.432 8.000 -0.568 RESID 19 (C): HA 4.837 4.837 4.718 0.119 RESID 19 (C): H 8.590 8.590 7.483 1.107 RESID 20 (V): HA 4.155 4.155 4.405 -0.250 RESID 20 (V): H 8.966 8.966 8.488 0.478 RESID 21 (D): HA 4.197 4.197 4.367 -0.170 RESID 21 (D): H 9.233 9.233 9.101 0.132 RESID 22 (G): H 7.878 7.878 8.618 -0.740 RESID 23 (K): HA 4.836 4.836 4.586 0.250 RESID 23 (K): H 7.758 7.758 7.900 -0.142 RESID 24 (C): HA 5.040 5.040 5.026 0.014 RESID 24 (C): H 8.644 8.644 8.689 -0.045 RESID 25 (K): HA 4.511 4.511 4.560 -0.049 RESID 25 (K): H 9.542 9.542 8.598 0.944 RESID 26 (C): HA 5.162 5.162 4.794 0.368 RESID 26 (C): H 8.747 8.747 8.604 0.143 N HA C CA CB H RESID 3 (V): ----- 0.299 ----- ----- ----- -0.133 RESID 4 (T): ----- 0.435 ----- ----- ----- -0.078 RESID 5 (H): ----- -0.739 ----- ----- ----- 0.184 RESID 6 (E): ----- -0.055 ----- ----- ----- 0.172 RESID 7 (D): ----- -0.046 ----- ----- ----- -1.270 RESID 8 (C): ----- -0.064 ----- ----- ----- 0.040 RESID 9 (T): ----- -0.161 ----- ----- ----- -0.449 RESID 10 (L): ----- -0.273 ----- ----- ----- 0.350 RESID 11 (L): ----- -0.091 ----- ----- ----- -0.254 RESID 12 (C): ----- 0.044 ----- ----- ----- -0.877 RESID 13 (Y): ----- -0.102 ----- ----- ----- 0.779 RESID 14 (D): ----- 0.401 ----- ----- ----- -0.572 RESID 15 (T): ----- 0.181 ----- ----- ----- 0.328 RESID 16 (I): ----- 0.392 ----- ----- ----- 0.039 RESID 18 (T): ----- 0.158 ----- ----- ----- -0.568 RESID 19 (C): ----- 0.119 ----- ----- ----- 1.107 RESID 20 (V): ----- -0.250 ----- ----- ----- 0.478 RESID 21 (D): ----- -0.170 ----- ----- ----- 0.132 RESID 22 (G): ----- ----- ----- ----- ----- -0.740 RESID 23 (K): ----- 0.250 ----- ----- ----- -0.142 RESID 24 (C): ----- 0.014 ----- ----- ----- -0.045 RESID 25 (K): ----- -0.049 ----- ----- ----- 0.944 RESID 26 (C): ----- 0.368 ----- ----- ----- 0.143 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 25 Average Difference: -0.061 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 24 Average Difference: 0.022 +/- 0.558 ppm