For BMRB entry 25844: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.561 4.561 5.143 -0.582 RESID 2 (C): H 7.688 7.688 7.820 -0.132 RESID 3 (I): HA 4.180 4.180 4.196 -0.016 RESID 3 (I): H 8.043 8.043 8.187 -0.144 RESID 4 (L): HA 4.402 4.402 4.388 0.014 RESID 4 (L): H 7.885 7.885 8.378 -0.493 RESID 5 (N): HA 4.780 4.780 4.504 0.276 RESID 5 (N): H 8.769 8.769 8.314 0.455 RESID 6 (G): H 8.723 8.723 7.923 0.800 RESID 7 (R): HA 4.100 4.100 4.509 -0.409 RESID 7 (R): H 7.495 7.495 8.581 -1.086 RESID 8 (T): HA 4.232 4.232 4.105 0.127 RESID 8 (T): H 8.352 8.352 7.650 0.702 RESID 9 (D): H 8.660 8.660 8.598 0.062 RESID 10 (L): HA 4.173 4.173 4.713 -0.540 RESID 10 (L): H 7.838 7.838 7.944 -0.106 RESID 11 (G): H 8.206 8.206 8.631 -0.425 RESID 12 (T): HA 4.293 4.293 4.124 0.169 RESID 12 (T): H 8.453 8.453 7.941 0.512 RESID 13 (L): HA 4.139 4.139 4.303 -0.164 RESID 13 (L): H 7.907 7.907 8.079 -0.172 RESID 14 (L): HA 4.251 4.251 3.919 0.332 RESID 14 (L): H 7.702 7.702 7.421 0.281 RESID 15 (F): HA 4.894 4.894 5.028 -0.134 RESID 15 (F): H 7.917 7.917 7.637 0.280 RESID 16 (R): HA 4.434 4.434 3.925 0.509 RESID 16 (R): H 8.345 8.345 9.011 -0.666 RESID 17 (C): HA 4.810 4.810 4.215 0.595 RESID 17 (C): H 8.325 8.325 8.200 0.125 RESID 18 (R): HA 4.343 4.343 4.049 0.294 RESID 18 (R): H 9.352 9.352 8.572 0.780 RESID 19 (R): HA 4.646 4.646 4.353 0.293 RESID 19 (R): H 8.007 8.007 7.982 0.025 RESID 20 (D): HA 4.058 4.058 4.347 -0.289 RESID 20 (D): H 9.164 9.164 8.906 0.258 RESID 21 (S): HA 4.206 4.206 4.198 0.008 RESID 21 (S): H 8.133 8.133 8.120 0.013 RESID 22 (D): HA 4.547 4.547 4.638 -0.091 RESID 22 (D): H 7.653 7.653 8.178 -0.525 RESID 23 (C): HA 4.524 4.524 4.977 -0.453 RESID 23 (C): H 7.828 7.828 7.955 -0.127 RESID 24 (P): HA 4.402 4.402 4.290 0.112 RESID 25 (G): H 8.385 8.385 7.705 0.680 RESID 26 (A): HA 4.285 4.285 4.108 0.177 RESID 26 (A): H 8.256 8.256 8.354 -0.098 RESID 27 (C): HA 4.482 4.482 4.450 0.032 RESID 27 (C): H 8.083 8.083 7.896 0.187 RESID 28 (I): HA 4.268 4.268 4.660 -0.392 RESID 28 (I): H 8.357 8.357 8.392 -0.035 RESID 29 (C): HA 4.780 4.780 4.493 0.287 RESID 29 (C): H 8.964 8.964 8.991 -0.027 RESID 30 (R): HA 4.285 4.285 4.642 -0.357 RESID 30 (R): H 8.054 8.054 8.022 0.032 RESID 31 (G): H 8.782 8.782 8.800 -0.018 RESID 32 (N): HA 4.560 4.560 4.549 0.011 RESID 32 (N): H 7.652 7.652 8.047 -0.395 RESID 33 (G): H 8.227 8.227 8.204 0.023 RESID 34 (Y): HA 5.297 5.297 4.772 0.525 RESID 34 (Y): H 7.271 7.271 7.639 -0.368 RESID 35 (C): HA 5.275 5.275 4.409 0.866 RESID 35 (C): H 8.829 8.829 7.922 0.907 N HA C CA CB H RESID 3 (I): ----- -0.016 ----- ----- ----- -0.144 RESID 4 (L): ----- 0.014 ----- ----- ----- -0.493 RESID 5 (N): ----- 0.276 ----- ----- ----- 0.455 RESID 6 (G): ----- ----- ----- ----- ----- 0.800 RESID 7 (R): ----- -0.409 ----- ----- ----- -1.086 RESID 8 (T): ----- 0.127 ----- ----- ----- 0.702 RESID 9 (D): ----- ----- ----- ----- ----- 0.062 RESID 10 (L): ----- -0.540 ----- ----- ----- -0.106 RESID 11 (G): ----- ----- ----- ----- ----- -0.425 RESID 12 (T): ----- 0.169 ----- ----- ----- 0.512 RESID 13 (L): ----- -0.164 ----- ----- ----- -0.172 RESID 14 (L): ----- 0.332 ----- ----- ----- 0.281 RESID 15 (F): ----- -0.134 ----- ----- ----- 0.280 RESID 16 (R): ----- 0.509 ----- ----- ----- -0.666 RESID 17 (C): ----- 0.595 ----- ----- ----- 0.125 RESID 18 (R): ----- 0.294 ----- ----- ----- 0.780 RESID 19 (R): ----- 0.293 ----- ----- ----- 0.025 RESID 20 (D): ----- -0.289 ----- ----- ----- 0.258 RESID 21 (S): ----- 0.008 ----- ----- ----- 0.013 RESID 22 (D): ----- -0.091 ----- ----- ----- -0.525 RESID 23 (C): ----- -0.453 ----- ----- ----- -0.127 RESID 24 (P): ----- 0.112 ----- ----- ----- ----- RESID 25 (G): ----- ----- ----- ----- ----- 0.680 RESID 26 (A): ----- 0.177 ----- ----- ----- -0.098 RESID 27 (C): ----- 0.032 ----- ----- ----- 0.187 RESID 28 (I): ----- -0.392 ----- ----- ----- -0.035 RESID 29 (C): ----- 0.287 ----- ----- ----- -0.027 RESID 30 (R): ----- -0.357 ----- ----- ----- 0.032 RESID 31 (G): ----- ----- ----- ----- ----- -0.018 RESID 32 (N): ----- 0.011 ----- ----- ----- -0.395 RESID 33 (G): ----- ----- ----- ----- ----- 0.023 RESID 34 (Y): ----- 0.525 ----- ----- ----- -0.368 RESID 35 (C): ----- 0.866 ----- ----- ----- 0.907 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 28 Average Difference: -0.043 +/- 0.362 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: 0.444 ppm Count: 33 Average Difference: -0.040 +/- 0.449 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.561 4.561 4.809 -0.248 RESID 2 (C): H 7.688 7.688 8.732 -1.044 RESID 3 (I): HA 4.180 4.180 3.732 0.448 RESID 3 (I): H 8.043 8.043 8.106 -0.063 RESID 4 (L): HA 4.402 4.402 3.982 0.420 RESID 4 (L): H 7.885 7.885 8.472 -0.587 RESID 5 (N): HA 4.780 4.780 4.756 0.024 RESID 5 (N): H 8.769 8.769 7.966 0.803 RESID 6 (G): H 8.723 8.723 8.666 0.057 RESID 7 (R): HA 4.100 4.100 4.368 -0.268 RESID 7 (R): H 7.495 7.495 8.205 -0.710 RESID 8 (T): HA 4.232 4.232 4.036 0.196 RESID 8 (T): H 8.352 8.352 7.562 0.790 RESID 9 (D): H 8.660 8.660 8.691 -0.031 RESID 10 (L): HA 4.173 4.173 4.591 -0.418 RESID 10 (L): H 7.838 7.838 7.820 0.018 RESID 11 (G): H 8.206 8.206 8.633 -0.427 RESID 12 (T): HA 4.293 4.293 4.143 0.150 RESID 12 (T): H 8.453 8.453 8.116 0.337 RESID 13 (L): HA 4.139 4.139 4.255 -0.116 RESID 13 (L): H 7.907 7.907 7.945 -0.038 RESID 14 (L): HA 4.251 4.251 3.792 0.459 RESID 14 (L): H 7.702 7.702 7.388 0.314 RESID 15 (F): HA 4.894 4.894 5.104 -0.210 RESID 15 (F): H 7.917 7.917 7.584 0.333 RESID 16 (R): HA 4.434 4.434 3.901 0.533 RESID 16 (R): H 8.345 8.345 8.928 -0.583 RESID 17 (C): HA 4.810 4.810 4.325 0.485 RESID 17 (C): H 8.325 8.325 8.306 0.019 RESID 18 (R): HA 4.343 4.343 4.077 0.266 RESID 18 (R): H 9.352 9.352 8.685 0.667 RESID 19 (R): HA 4.646 4.646 4.426 0.220 RESID 19 (R): H 8.007 8.007 8.413 -0.406 RESID 20 (D): HA 4.058 4.058 4.310 -0.252 RESID 20 (D): H 9.164 9.164 8.856 0.308 RESID 21 (S): HA 4.206 4.206 4.137 0.069 RESID 21 (S): H 8.133 8.133 8.089 0.044 RESID 22 (D): HA 4.547 4.547 4.396 0.151 RESID 22 (D): H 7.653 7.653 8.141 -0.488 RESID 23 (C): HA 4.524 4.524 4.846 -0.322 RESID 23 (C): H 7.828 7.828 7.761 0.067 RESID 24 (P): HA 4.402 4.402 4.300 0.102 RESID 25 (G): H 8.385 8.385 7.532 0.853 RESID 26 (A): HA 4.285 4.285 4.092 0.193 RESID 26 (A): H 8.256 8.256 8.254 0.002 RESID 27 (C): HA 4.482 4.482 4.335 0.147 RESID 27 (C): H 8.083 8.083 7.947 0.136 RESID 28 (I): HA 4.268 4.268 4.407 -0.139 RESID 28 (I): H 8.357 8.357 8.459 -0.102 RESID 29 (C): HA 4.780 4.780 4.557 0.223 RESID 29 (C): H 8.964 8.964 8.583 0.381 RESID 30 (R): HA 4.285 4.285 4.633 -0.348 RESID 30 (R): H 8.054 8.054 8.190 -0.136 RESID 31 (G): H 8.782 8.782 8.805 -0.023 RESID 32 (N): HA 4.560 4.560 4.562 -0.002 RESID 32 (N): H 7.652 7.652 8.026 -0.374 RESID 33 (G): H 8.227 8.227 8.194 0.033 RESID 34 (Y): HA 5.297 5.297 4.762 0.535 RESID 34 (Y): H 7.271 7.271 7.639 -0.368 RESID 35 (C): HA 5.275 5.275 4.496 0.779 RESID 35 (C): H 8.829 8.829 8.070 0.759 N HA C CA CB H RESID 3 (I): ----- 0.448 ----- ----- ----- -0.063 RESID 4 (L): ----- 0.420 ----- ----- ----- -0.587 RESID 5 (N): ----- 0.024 ----- ----- ----- 0.803 RESID 6 (G): ----- ----- ----- ----- ----- 0.057 RESID 7 (R): ----- -0.268 ----- ----- ----- -0.710 RESID 8 (T): ----- 0.196 ----- ----- ----- 0.790 RESID 9 (D): ----- ----- ----- ----- ----- -0.031 RESID 10 (L): ----- -0.418 ----- ----- ----- 0.018 RESID 11 (G): ----- ----- ----- ----- ----- -0.427 RESID 12 (T): ----- 0.150 ----- ----- ----- 0.337 RESID 13 (L): ----- -0.116 ----- ----- ----- -0.038 RESID 14 (L): ----- 0.459 ----- ----- ----- 0.314 RESID 15 (F): ----- -0.210 ----- ----- ----- 0.333 RESID 16 (R): ----- 0.533 ----- ----- ----- -0.583 RESID 17 (C): ----- 0.485 ----- ----- ----- 0.019 RESID 18 (R): ----- 0.266 ----- ----- ----- 0.667 RESID 19 (R): ----- 0.220 ----- ----- ----- -0.406 RESID 20 (D): ----- -0.252 ----- ----- ----- 0.308 RESID 21 (S): ----- 0.069 ----- ----- ----- 0.044 RESID 22 (D): ----- 0.151 ----- ----- ----- -0.488 RESID 23 (C): ----- -0.322 ----- ----- ----- 0.067 RESID 24 (P): ----- 0.102 ----- ----- ----- ----- RESID 25 (G): ----- ----- ----- ----- ----- 0.853 RESID 26 (A): ----- 0.193 ----- ----- ----- 0.002 RESID 27 (C): ----- 0.147 ----- ----- ----- 0.136 RESID 28 (I): ----- -0.139 ----- ----- ----- -0.102 RESID 29 (C): ----- 0.223 ----- ----- ----- 0.381 RESID 30 (R): ----- -0.348 ----- ----- ----- -0.136 RESID 31 (G): ----- ----- ----- ----- ----- -0.023 RESID 32 (N): ----- -0.002 ----- ----- ----- -0.374 RESID 33 (G): ----- ----- ----- ----- ----- 0.033 RESID 34 (Y): ----- 0.535 ----- ----- ----- -0.368 RESID 35 (C): ----- 0.779 ----- ----- ----- 0.759 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 28 Average Difference: -0.110 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.453 ppm Count: 33 Average Difference: -0.016 +/- 0.460 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.561 4.561 4.916 -0.355 RESID 2 (C): H 7.688 7.688 8.208 -0.520 RESID 3 (I): HA 4.180 4.180 3.725 0.455 RESID 3 (I): H 8.043 8.043 8.476 -0.433 RESID 4 (L): HA 4.402 4.402 4.300 0.102 RESID 4 (L): H 7.885 7.885 7.571 0.314 RESID 5 (N): HA 4.780 4.780 4.488 0.292 RESID 5 (N): H 8.769 8.769 8.072 0.697 RESID 6 (G): H 8.723 8.723 8.586 0.137 RESID 7 (R): HA 4.100 4.100 4.348 -0.248 RESID 7 (R): H 7.495 7.495 8.125 -0.630 RESID 8 (T): HA 4.232 4.232 4.032 0.200 RESID 8 (T): H 8.352 8.352 7.745 0.607 RESID 9 (D): H 8.660 8.660 8.629 0.031 RESID 10 (L): HA 4.173 4.173 4.508 -0.335 RESID 10 (L): H 7.838 7.838 7.575 0.263 RESID 11 (G): H 8.206 8.206 8.643 -0.437 RESID 12 (T): HA 4.293 4.293 4.188 0.105 RESID 12 (T): H 8.453 8.453 8.039 0.414 RESID 13 (L): HA 4.139 4.139 4.317 -0.178 RESID 13 (L): H 7.907 7.907 8.060 -0.153 RESID 14 (L): HA 4.251 4.251 4.075 0.176 RESID 14 (L): H 7.702 7.702 7.574 0.128 RESID 15 (F): HA 4.894 4.894 4.971 -0.077 RESID 15 (F): H 7.917 7.917 7.632 0.285 RESID 16 (R): HA 4.434 4.434 3.907 0.527 RESID 16 (R): H 8.345 8.345 9.087 -0.742 RESID 17 (C): HA 4.810 4.810 4.275 0.535 RESID 17 (C): H 8.325 8.325 8.258 0.067 RESID 18 (R): HA 4.343 4.343 4.049 0.294 RESID 18 (R): H 9.352 9.352 8.524 0.828 RESID 19 (R): HA 4.646 4.646 4.347 0.299 RESID 19 (R): H 8.007 8.007 7.944 0.063 RESID 20 (D): HA 4.058 4.058 4.268 -0.210 RESID 20 (D): H 9.164 9.164 8.880 0.284 RESID 21 (S): HA 4.206 4.206 4.123 0.083 RESID 21 (S): H 8.133 8.133 8.221 -0.088 RESID 22 (D): HA 4.547 4.547 4.571 -0.024 RESID 22 (D): H 7.653 7.653 8.197 -0.544 RESID 23 (C): HA 4.524 4.524 4.727 -0.203 RESID 23 (C): H 7.828 7.828 7.836 -0.008 RESID 24 (P): HA 4.402 4.402 4.414 -0.012 RESID 25 (G): H 8.385 8.385 7.832 0.553 RESID 26 (A): HA 4.285 4.285 4.007 0.278 RESID 26 (A): H 8.256 8.256 8.335 -0.079 RESID 27 (C): HA 4.482 4.482 4.366 0.116 RESID 27 (C): H 8.083 8.083 7.998 0.085 RESID 28 (I): HA 4.268 4.268 4.376 -0.108 RESID 28 (I): H 8.357 8.357 8.569 -0.212 RESID 29 (C): HA 4.780 4.780 4.516 0.264 RESID 29 (C): H 8.964 8.964 8.649 0.315 RESID 30 (R): HA 4.285 4.285 4.606 -0.321 RESID 30 (R): H 8.054 8.054 8.263 -0.209 RESID 31 (G): H 8.782 8.782 8.804 -0.022 RESID 32 (N): HA 4.560 4.560 4.563 -0.003 RESID 32 (N): H 7.652 7.652 8.051 -0.399 RESID 33 (G): H 8.227 8.227 8.219 0.008 RESID 34 (Y): HA 5.297 5.297 4.733 0.564 RESID 34 (Y): H 7.271 7.271 7.632 -0.361 RESID 35 (C): HA 5.275 5.275 4.405 0.870 RESID 35 (C): H 8.829 8.829 7.833 0.996 N HA C CA CB H RESID 3 (I): ----- 0.455 ----- ----- ----- -0.433 RESID 4 (L): ----- 0.102 ----- ----- ----- 0.314 RESID 5 (N): ----- 0.292 ----- ----- ----- 0.697 RESID 6 (G): ----- ----- ----- ----- ----- 0.137 RESID 7 (R): ----- -0.248 ----- ----- ----- -0.630 RESID 8 (T): ----- 0.200 ----- ----- ----- 0.607 RESID 9 (D): ----- ----- ----- ----- ----- 0.031 RESID 10 (L): ----- -0.335 ----- ----- ----- 0.263 RESID 11 (G): ----- ----- ----- ----- ----- -0.437 RESID 12 (T): ----- 0.105 ----- ----- ----- 0.414 RESID 13 (L): ----- -0.178 ----- ----- ----- -0.153 RESID 14 (L): ----- 0.176 ----- ----- ----- 0.128 RESID 15 (F): ----- -0.077 ----- ----- ----- 0.285 RESID 16 (R): ----- 0.527 ----- ----- ----- -0.742 RESID 17 (C): ----- 0.535 ----- ----- ----- 0.067 RESID 18 (R): ----- 0.294 ----- ----- ----- 0.828 RESID 19 (R): ----- 0.299 ----- ----- ----- 0.063 RESID 20 (D): ----- -0.210 ----- ----- ----- 0.284 RESID 21 (S): ----- 0.083 ----- ----- ----- -0.088 RESID 22 (D): ----- -0.024 ----- ----- ----- -0.544 RESID 23 (C): ----- -0.203 ----- ----- ----- -0.008 RESID 24 (P): ----- -0.012 ----- ----- ----- ----- RESID 25 (G): ----- ----- ----- ----- ----- 0.553 RESID 26 (A): ----- 0.278 ----- ----- ----- -0.079 RESID 27 (C): ----- 0.116 ----- ----- ----- 0.085 RESID 28 (I): ----- -0.108 ----- ----- ----- -0.212 RESID 29 (C): ----- 0.264 ----- ----- ----- 0.315 RESID 30 (R): ----- -0.321 ----- ----- ----- -0.209 RESID 31 (G): ----- ----- ----- ----- ----- -0.022 RESID 32 (N): ----- -0.003 ----- ----- ----- -0.399 RESID 33 (G): ----- ----- ----- ----- ----- 0.008 RESID 34 (Y): ----- 0.564 ----- ----- ----- -0.361 RESID 35 (C): ----- 0.870 ----- ----- ----- 0.996 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 28 Average Difference: -0.110 +/- 0.308 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: 0.419 ppm Count: 33 Average Difference: -0.038 +/- 0.424 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.561 4.561 4.918 -0.357 RESID 2 (C): H 7.688 7.688 8.122 -0.434 RESID 3 (I): HA 4.180 4.180 4.125 0.055 RESID 3 (I): H 8.043 8.043 8.483 -0.440 RESID 4 (L): HA 4.402 4.402 4.392 0.010 RESID 4 (L): H 7.885 7.885 8.353 -0.468 RESID 5 (N): HA 4.780 4.780 4.478 0.302 RESID 5 (N): H 8.769 8.769 8.404 0.365 RESID 6 (G): H 8.723 8.723 8.149 0.574 RESID 7 (R): HA 4.100 4.100 4.152 -0.052 RESID 7 (R): H 7.495 7.495 8.131 -0.636 RESID 8 (T): HA 4.232 4.232 4.248 -0.016 RESID 8 (T): H 8.352 8.352 7.949 0.403 RESID 9 (D): H 8.660 8.660 8.704 -0.044 RESID 10 (L): HA 4.173 4.173 4.605 -0.432 RESID 10 (L): H 7.838 7.838 7.858 -0.020 RESID 11 (G): H 8.206 8.206 8.652 -0.446 RESID 12 (T): HA 4.293 4.293 4.112 0.181 RESID 12 (T): H 8.453 8.453 8.136 0.317 RESID 13 (L): HA 4.139 4.139 4.237 -0.098 RESID 13 (L): H 7.907 7.907 8.062 -0.155 RESID 14 (L): HA 4.251 4.251 3.784 0.467 RESID 14 (L): H 7.702 7.702 7.457 0.245 RESID 15 (F): HA 4.894 4.894 5.073 -0.179 RESID 15 (F): H 7.917 7.917 7.579 0.338 RESID 16 (R): HA 4.434 4.434 3.888 0.546 RESID 16 (R): H 8.345 8.345 8.964 -0.619 RESID 17 (C): HA 4.810 4.810 4.450 0.360 RESID 17 (C): H 8.325 8.325 8.319 0.006 RESID 18 (R): HA 4.343 4.343 4.067 0.276 RESID 18 (R): H 9.352 9.352 8.925 0.427 RESID 19 (R): HA 4.646 4.646 4.421 0.225 RESID 19 (R): H 8.007 8.007 7.719 0.288 RESID 20 (D): HA 4.058 4.058 4.370 -0.312 RESID 20 (D): H 9.164 9.164 8.870 0.294 RESID 21 (S): HA 4.206 4.206 4.087 0.119 RESID 21 (S): H 8.133 8.133 8.152 -0.019 RESID 22 (D): HA 4.547 4.547 4.367 0.180 RESID 22 (D): H 7.653 7.653 8.021 -0.368 RESID 23 (C): HA 4.524 4.524 4.773 -0.249 RESID 23 (C): H 7.828 7.828 7.760 0.068 RESID 24 (P): HA 4.402 4.402 4.308 0.094 RESID 25 (G): H 8.385 8.385 7.849 0.536 RESID 26 (A): HA 4.285 4.285 4.112 0.173 RESID 26 (A): H 8.256 8.256 8.302 -0.046 RESID 27 (C): HA 4.482 4.482 4.165 0.317 RESID 27 (C): H 8.083 8.083 8.311 -0.228 RESID 28 (I): HA 4.268 4.268 4.415 -0.147 RESID 28 (I): H 8.357 8.357 7.883 0.474 RESID 29 (C): HA 4.780 4.780 4.515 0.265 RESID 29 (C): H 8.964 8.964 8.536 0.428 RESID 30 (R): HA 4.285 4.285 4.603 -0.318 RESID 30 (R): H 8.054 8.054 8.150 -0.096 RESID 31 (G): H 8.782 8.782 8.768 0.014 RESID 32 (N): HA 4.560 4.560 4.582 -0.022 RESID 32 (N): H 7.652 7.652 7.993 -0.341 RESID 33 (G): H 8.227 8.227 8.193 0.034 RESID 34 (Y): HA 5.297 5.297 4.764 0.533 RESID 34 (Y): H 7.271 7.271 7.640 -0.369 RESID 35 (C): HA 5.275 5.275 4.599 0.676 RESID 35 (C): H 8.829 8.829 7.996 0.833 N HA C CA CB H RESID 3 (I): ----- 0.055 ----- ----- ----- -0.440 RESID 4 (L): ----- 0.010 ----- ----- ----- -0.468 RESID 5 (N): ----- 0.302 ----- ----- ----- 0.365 RESID 6 (G): ----- ----- ----- ----- ----- 0.574 RESID 7 (R): ----- -0.052 ----- ----- ----- -0.636 RESID 8 (T): ----- -0.016 ----- ----- ----- 0.403 RESID 9 (D): ----- ----- ----- ----- ----- -0.044 RESID 10 (L): ----- -0.432 ----- ----- ----- -0.020 RESID 11 (G): ----- ----- ----- ----- ----- -0.446 RESID 12 (T): ----- 0.181 ----- ----- ----- 0.317 RESID 13 (L): ----- -0.098 ----- ----- ----- -0.155 RESID 14 (L): ----- 0.467 ----- ----- ----- 0.245 RESID 15 (F): ----- -0.179 ----- ----- ----- 0.338 RESID 16 (R): ----- 0.546 ----- ----- ----- -0.619 RESID 17 (C): ----- 0.360 ----- ----- ----- 0.006 RESID 18 (R): ----- 0.276 ----- ----- ----- 0.427 RESID 19 (R): ----- 0.225 ----- ----- ----- 0.288 RESID 20 (D): ----- -0.312 ----- ----- ----- 0.294 RESID 21 (S): ----- 0.119 ----- ----- ----- -0.019 RESID 22 (D): ----- 0.180 ----- ----- ----- -0.368 RESID 23 (C): ----- -0.249 ----- ----- ----- 0.068 RESID 24 (P): ----- 0.094 ----- ----- ----- ----- RESID 25 (G): ----- ----- ----- ----- ----- 0.536 RESID 26 (A): ----- 0.173 ----- ----- ----- -0.046 RESID 27 (C): ----- 0.317 ----- ----- ----- -0.228 RESID 28 (I): ----- -0.147 ----- ----- ----- 0.474 RESID 29 (C): ----- 0.265 ----- ----- ----- 0.428 RESID 30 (R): ----- -0.318 ----- ----- ----- -0.096 RESID 31 (G): ----- ----- ----- ----- ----- 0.014 RESID 32 (N): ----- -0.022 ----- ----- ----- -0.341 RESID 33 (G): ----- ----- ----- ----- ----- 0.034 RESID 34 (Y): ----- 0.533 ----- ----- ----- -0.369 RESID 35 (C): ----- 0.676 ----- ----- ----- 0.833 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 28 Average Difference: -0.093 +/- 0.292 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: 0.378 ppm Count: 33 Average Difference: -0.028 +/- 0.383 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.561 4.561 5.171 -0.610 RESID 2 (C): H 7.688 7.688 8.085 -0.397 RESID 3 (I): HA 4.180 4.180 4.239 -0.059 RESID 3 (I): H 8.043 8.043 8.488 -0.445 RESID 4 (L): HA 4.402 4.402 4.493 -0.091 RESID 4 (L): H 7.885 7.885 8.313 -0.428 RESID 5 (N): HA 4.780 4.780 4.746 0.034 RESID 5 (N): H 8.769 8.769 7.857 0.912 RESID 6 (G): H 8.723 8.723 8.443 0.280 RESID 7 (R): HA 4.100 4.100 4.369 -0.269 RESID 7 (R): H 7.495 7.495 7.934 -0.439 RESID 8 (T): HA 4.232 4.232 4.081 0.151 RESID 8 (T): H 8.352 8.352 7.568 0.784 RESID 9 (D): H 8.660 8.660 8.618 0.042 RESID 10 (L): HA 4.173 4.173 4.595 -0.422 RESID 10 (L): H 7.838 7.838 7.778 0.060 RESID 11 (G): H 8.206 8.206 8.547 -0.341 RESID 12 (T): HA 4.293 4.293 4.221 0.072 RESID 12 (T): H 8.453 8.453 7.985 0.468 RESID 13 (L): HA 4.139 4.139 4.182 -0.043 RESID 13 (L): H 7.907 7.907 7.880 0.027 RESID 14 (L): HA 4.251 4.251 3.779 0.472 RESID 14 (L): H 7.702 7.702 7.431 0.271 RESID 15 (F): HA 4.894 4.894 5.102 -0.208 RESID 15 (F): H 7.917 7.917 7.567 0.350 RESID 16 (R): HA 4.434 4.434 3.902 0.532 RESID 16 (R): H 8.345 8.345 8.864 -0.519 RESID 17 (C): HA 4.810 4.810 4.474 0.336 RESID 17 (C): H 8.325 8.325 8.191 0.134 RESID 18 (R): HA 4.343 4.343 3.996 0.347 RESID 18 (R): H 9.352 9.352 8.692 0.660 RESID 19 (R): HA 4.646 4.646 4.339 0.307 RESID 19 (R): H 8.007 8.007 7.437 0.570 RESID 20 (D): HA 4.058 4.058 4.396 -0.338 RESID 20 (D): H 9.164 9.164 8.832 0.332 RESID 21 (S): HA 4.206 4.206 4.120 0.086 RESID 21 (S): H 8.133 8.133 8.133 -0.000 RESID 22 (D): HA 4.547 4.547 4.404 0.143 RESID 22 (D): H 7.653 7.653 7.949 -0.296 RESID 23 (C): HA 4.524 4.524 4.759 -0.235 RESID 23 (C): H 7.828 7.828 7.761 0.067 RESID 24 (P): HA 4.402 4.402 4.320 0.082 RESID 25 (G): H 8.385 8.385 7.804 0.581 RESID 26 (A): HA 4.285 4.285 4.105 0.180 RESID 26 (A): H 8.256 8.256 8.092 0.164 RESID 27 (C): HA 4.482 4.482 4.336 0.146 RESID 27 (C): H 8.083 8.083 7.920 0.163 RESID 28 (I): HA 4.268 4.268 4.530 -0.262 RESID 28 (I): H 8.357 8.357 8.228 0.129 RESID 29 (C): HA 4.780 4.780 4.538 0.242 RESID 29 (C): H 8.964 8.964 8.630 0.334 RESID 30 (R): HA 4.285 4.285 4.629 -0.344 RESID 30 (R): H 8.054 8.054 8.219 -0.165 RESID 31 (G): H 8.782 8.782 8.805 -0.023 RESID 32 (N): HA 4.560 4.560 4.567 -0.007 RESID 32 (N): H 7.652 7.652 8.024 -0.372 RESID 33 (G): H 8.227 8.227 8.194 0.033 RESID 34 (Y): HA 5.297 5.297 4.774 0.523 RESID 34 (Y): H 7.271 7.271 7.643 -0.372 RESID 35 (C): HA 5.275 5.275 4.601 0.674 RESID 35 (C): H 8.829 8.829 7.991 0.838 N HA C CA CB H RESID 3 (I): ----- -0.059 ----- ----- ----- -0.445 RESID 4 (L): ----- -0.091 ----- ----- ----- -0.428 RESID 5 (N): ----- 0.034 ----- ----- ----- 0.912 RESID 6 (G): ----- ----- ----- ----- ----- 0.280 RESID 7 (R): ----- -0.269 ----- ----- ----- -0.439 RESID 8 (T): ----- 0.151 ----- ----- ----- 0.784 RESID 9 (D): ----- ----- ----- ----- ----- 0.042 RESID 10 (L): ----- -0.422 ----- ----- ----- 0.060 RESID 11 (G): ----- ----- ----- ----- ----- -0.341 RESID 12 (T): ----- 0.072 ----- ----- ----- 0.468 RESID 13 (L): ----- -0.043 ----- ----- ----- 0.027 RESID 14 (L): ----- 0.472 ----- ----- ----- 0.271 RESID 15 (F): ----- -0.208 ----- ----- ----- 0.350 RESID 16 (R): ----- 0.532 ----- ----- ----- -0.519 RESID 17 (C): ----- 0.336 ----- ----- ----- 0.134 RESID 18 (R): ----- 0.347 ----- ----- ----- 0.660 RESID 19 (R): ----- 0.307 ----- ----- ----- 0.570 RESID 20 (D): ----- -0.338 ----- ----- ----- 0.332 RESID 21 (S): ----- 0.086 ----- ----- ----- -0.000 RESID 22 (D): ----- 0.143 ----- ----- ----- -0.296 RESID 23 (C): ----- -0.235 ----- ----- ----- 0.067 RESID 24 (P): ----- 0.082 ----- ----- ----- ----- RESID 25 (G): ----- ----- ----- ----- ----- 0.581 RESID 26 (A): ----- 0.180 ----- ----- ----- 0.164 RESID 27 (C): ----- 0.146 ----- ----- ----- 0.163 RESID 28 (I): ----- -0.262 ----- ----- ----- 0.129 RESID 29 (C): ----- 0.242 ----- ----- ----- 0.334 RESID 30 (R): ----- -0.344 ----- ----- ----- -0.165 RESID 31 (G): ----- ----- ----- ----- ----- -0.023 RESID 32 (N): ----- -0.007 ----- ----- ----- -0.372 RESID 33 (G): ----- ----- ----- ----- ----- 0.033 RESID 34 (Y): ----- 0.523 ----- ----- ----- -0.372 RESID 35 (C): ----- 0.674 ----- ----- ----- 0.838 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 28 Average Difference: -0.052 +/- 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: 0.411 ppm Count: 33 Average Difference: -0.103 +/- 0.404 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.561 4.561 4.724 -0.163 RESID 2 (C): H 7.688 7.688 8.279 -0.591 RESID 3 (I): HA 4.180 4.180 3.723 0.457 RESID 3 (I): H 8.043 8.043 8.973 -0.930 RESID 4 (L): HA 4.402 4.402 3.982 0.420 RESID 4 (L): H 7.885 7.885 8.580 -0.695 RESID 5 (N): HA 4.780 4.780 4.781 -0.001 RESID 5 (N): H 8.769 8.769 7.974 0.795 RESID 6 (G): H 8.723 8.723 8.698 0.025 RESID 7 (R): HA 4.100 4.100 4.236 -0.136 RESID 7 (R): H 7.495 7.495 8.424 -0.929 RESID 8 (T): HA 4.232 4.232 4.139 0.093 RESID 8 (T): H 8.352 8.352 7.578 0.774 RESID 9 (D): H 8.660 8.660 8.336 0.324 RESID 10 (L): HA 4.173 4.173 4.551 -0.378 RESID 10 (L): H 7.838 7.838 7.738 0.100 RESID 11 (G): H 8.206 8.206 8.649 -0.443 RESID 12 (T): HA 4.293 4.293 4.150 0.143 RESID 12 (T): H 8.453 8.453 8.143 0.310 RESID 13 (L): HA 4.139 4.139 4.275 -0.136 RESID 13 (L): H 7.907 7.907 7.940 -0.033 RESID 14 (L): HA 4.251 4.251 3.852 0.399 RESID 14 (L): H 7.702 7.702 7.519 0.183 RESID 15 (F): HA 4.894 4.894 5.033 -0.139 RESID 15 (F): H 7.917 7.917 7.692 0.225 RESID 16 (R): HA 4.434 4.434 3.903 0.531 RESID 16 (R): H 8.345 8.345 9.006 -0.661 RESID 17 (C): HA 4.810 4.810 4.447 0.363 RESID 17 (C): H 8.325 8.325 8.300 0.025 RESID 18 (R): HA 4.343 4.343 4.034 0.309 RESID 18 (R): H 9.352 9.352 9.054 0.298 RESID 19 (R): HA 4.646 4.646 4.374 0.272 RESID 19 (R): H 8.007 8.007 7.532 0.475 RESID 20 (D): HA 4.058 4.058 4.377 -0.319 RESID 20 (D): H 9.164 9.164 8.780 0.384 RESID 21 (S): HA 4.206 4.206 4.160 0.046 RESID 21 (S): H 8.133 8.133 8.170 -0.037 RESID 22 (D): HA 4.547 4.547 4.429 0.118 RESID 22 (D): H 7.653 7.653 8.075 -0.422 RESID 23 (C): HA 4.524 4.524 5.084 -0.560 RESID 23 (C): H 7.828 7.828 7.761 0.067 RESID 24 (P): HA 4.402 4.402 4.320 0.082 RESID 25 (G): H 8.385 8.385 8.023 0.362 RESID 26 (A): HA 4.285 4.285 4.159 0.126 RESID 26 (A): H 8.256 8.256 8.378 -0.122 RESID 27 (C): HA 4.482 4.482 4.300 0.182 RESID 27 (C): H 8.083 8.083 8.309 -0.226 RESID 28 (I): HA 4.268 4.268 4.405 -0.137 RESID 28 (I): H 8.357 8.357 8.153 0.204 RESID 29 (C): HA 4.780 4.780 4.485 0.295 RESID 29 (C): H 8.964 8.964 8.476 0.488 RESID 30 (R): HA 4.285 4.285 4.645 -0.360 RESID 30 (R): H 8.054 8.054 8.092 -0.038 RESID 31 (G): H 8.782 8.782 8.775 0.007 RESID 32 (N): HA 4.560 4.560 4.567 -0.007 RESID 32 (N): H 7.652 7.652 8.039 -0.387 RESID 33 (G): H 8.227 8.227 8.272 -0.045 RESID 34 (Y): HA 5.297 5.297 4.748 0.549 RESID 34 (Y): H 7.271 7.271 7.640 -0.369 RESID 35 (C): HA 5.275 5.275 4.339 0.936 RESID 35 (C): H 8.829 8.829 7.867 0.962 N HA C CA CB H RESID 3 (I): ----- 0.457 ----- ----- ----- -0.930 RESID 4 (L): ----- 0.420 ----- ----- ----- -0.695 RESID 5 (N): ----- -0.001 ----- ----- ----- 0.795 RESID 6 (G): ----- ----- ----- ----- ----- 0.025 RESID 7 (R): ----- -0.136 ----- ----- ----- -0.929 RESID 8 (T): ----- 0.093 ----- ----- ----- 0.774 RESID 9 (D): ----- ----- ----- ----- ----- 0.324 RESID 10 (L): ----- -0.378 ----- ----- ----- 0.100 RESID 11 (G): ----- ----- ----- ----- ----- -0.443 RESID 12 (T): ----- 0.143 ----- ----- ----- 0.310 RESID 13 (L): ----- -0.136 ----- ----- ----- -0.033 RESID 14 (L): ----- 0.399 ----- ----- ----- 0.183 RESID 15 (F): ----- -0.139 ----- ----- ----- 0.225 RESID 16 (R): ----- 0.531 ----- ----- ----- -0.661 RESID 17 (C): ----- 0.363 ----- ----- ----- 0.025 RESID 18 (R): ----- 0.309 ----- ----- ----- 0.298 RESID 19 (R): ----- 0.272 ----- ----- ----- 0.475 RESID 20 (D): ----- -0.319 ----- ----- ----- 0.384 RESID 21 (S): ----- 0.046 ----- ----- ----- -0.037 RESID 22 (D): ----- 0.118 ----- ----- ----- -0.422 RESID 23 (C): ----- -0.560 ----- ----- ----- 0.067 RESID 24 (P): ----- 0.082 ----- ----- ----- ----- RESID 25 (G): ----- ----- ----- ----- ----- 0.362 RESID 26 (A): ----- 0.126 ----- ----- ----- -0.122 RESID 27 (C): ----- 0.182 ----- ----- ----- -0.226 RESID 28 (I): ----- -0.137 ----- ----- ----- 0.204 RESID 29 (C): ----- 0.295 ----- ----- ----- 0.488 RESID 30 (R): ----- -0.360 ----- ----- ----- -0.038 RESID 31 (G): ----- ----- ----- ----- ----- 0.007 RESID 32 (N): ----- -0.007 ----- ----- ----- -0.387 RESID 33 (G): ----- ----- ----- ----- ----- -0.045 RESID 34 (Y): ----- 0.549 ----- ----- ----- -0.369 RESID 35 (C): ----- 0.936 ----- ----- ----- 0.962 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 28 Average Difference: -0.107 +/- 0.331 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: 0.463 ppm Count: 33 Average Difference: -0.002 +/- 0.470 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.561 4.561 4.816 -0.255 RESID 2 (C): H 7.688 7.688 8.422 -0.734 RESID 3 (I): HA 4.180 4.180 3.737 0.443 RESID 3 (I): H 8.043 8.043 8.180 -0.137 RESID 4 (L): HA 4.402 4.402 4.587 -0.185 RESID 4 (L): H 7.885 7.885 8.171 -0.286 RESID 5 (N): HA 4.780 4.780 4.787 -0.007 RESID 5 (N): H 8.769 8.769 8.643 0.126 RESID 6 (G): H 8.723 8.723 7.834 0.889 RESID 7 (R): HA 4.100 4.100 3.905 0.195 RESID 7 (R): H 7.495 7.495 8.702 -1.207 RESID 8 (T): HA 4.232 4.232 4.001 0.231 RESID 8 (T): H 8.352 8.352 8.188 0.164 RESID 9 (D): H 8.660 8.660 8.494 0.166 RESID 10 (L): HA 4.173 4.173 4.679 -0.506 RESID 10 (L): H 7.838 7.838 7.750 0.088 RESID 11 (G): H 8.206 8.206 8.688 -0.482 RESID 12 (T): HA 4.293 4.293 4.137 0.156 RESID 12 (T): H 8.453 8.453 8.151 0.302 RESID 13 (L): HA 4.139 4.139 4.193 -0.054 RESID 13 (L): H 7.907 7.907 7.990 -0.083 RESID 14 (L): HA 4.251 4.251 3.909 0.342 RESID 14 (L): H 7.702 7.702 7.716 -0.014 RESID 15 (F): HA 4.894 4.894 5.019 -0.125 RESID 15 (F): H 7.917 7.917 7.663 0.254 RESID 16 (R): HA 4.434 4.434 3.914 0.520 RESID 16 (R): H 8.345 8.345 8.968 -0.623 RESID 17 (C): HA 4.810 4.810 4.250 0.560 RESID 17 (C): H 8.325 8.325 8.254 0.071 RESID 18 (R): HA 4.343 4.343 4.013 0.330 RESID 18 (R): H 9.352 9.352 8.584 0.768 RESID 19 (R): HA 4.646 4.646 4.407 0.239 RESID 19 (R): H 8.007 8.007 8.039 -0.032 RESID 20 (D): HA 4.058 4.058 4.308 -0.250 RESID 20 (D): H 9.164 9.164 8.916 0.248 RESID 21 (S): HA 4.206 4.206 4.148 0.058 RESID 21 (S): H 8.133 8.133 8.023 0.110 RESID 22 (D): HA 4.547 4.547 4.555 -0.008 RESID 22 (D): H 7.653 7.653 8.189 -0.536 RESID 23 (C): HA 4.524 4.524 4.776 -0.252 RESID 23 (C): H 7.828 7.828 7.806 0.022 RESID 24 (P): HA 4.402 4.402 4.323 0.079 RESID 25 (G): H 8.385 8.385 7.931 0.454 RESID 26 (A): HA 4.285 4.285 4.185 0.100 RESID 26 (A): H 8.256 8.256 8.375 -0.119 RESID 27 (C): HA 4.482 4.482 4.445 0.037 RESID 27 (C): H 8.083 8.083 7.875 0.208 RESID 28 (I): HA 4.268 4.268 4.391 -0.123 RESID 28 (I): H 8.357 8.357 8.514 -0.157 RESID 29 (C): HA 4.780 4.780 4.595 0.185 RESID 29 (C): H 8.964 8.964 8.422 0.542 RESID 30 (R): HA 4.285 4.285 4.659 -0.374 RESID 30 (R): H 8.054 8.054 8.104 -0.050 RESID 31 (G): H 8.782 8.782 8.808 -0.026 RESID 32 (N): HA 4.560 4.560 4.562 -0.002 RESID 32 (N): H 7.652 7.652 8.049 -0.397 RESID 33 (G): H 8.227 8.227 8.285 -0.058 RESID 34 (Y): HA 5.297 5.297 4.727 0.570 RESID 34 (Y): H 7.271 7.271 7.636 -0.365 RESID 35 (C): HA 5.275 5.275 4.405 0.870 RESID 35 (C): H 8.829 8.829 7.762 1.067 N HA C CA CB H RESID 3 (I): ----- 0.443 ----- ----- ----- -0.137 RESID 4 (L): ----- -0.185 ----- ----- ----- -0.286 RESID 5 (N): ----- -0.007 ----- ----- ----- 0.126 RESID 6 (G): ----- ----- ----- ----- ----- 0.889 RESID 7 (R): ----- 0.195 ----- ----- ----- -1.207 RESID 8 (T): ----- 0.231 ----- ----- ----- 0.164 RESID 9 (D): ----- ----- ----- ----- ----- 0.166 RESID 10 (L): ----- -0.506 ----- ----- ----- 0.088 RESID 11 (G): ----- ----- ----- ----- ----- -0.482 RESID 12 (T): ----- 0.156 ----- ----- ----- 0.302 RESID 13 (L): ----- -0.054 ----- ----- ----- -0.083 RESID 14 (L): ----- 0.342 ----- ----- ----- -0.014 RESID 15 (F): ----- -0.125 ----- ----- ----- 0.254 RESID 16 (R): ----- 0.520 ----- ----- ----- -0.623 RESID 17 (C): ----- 0.560 ----- ----- ----- 0.071 RESID 18 (R): ----- 0.330 ----- ----- ----- 0.768 RESID 19 (R): ----- 0.239 ----- ----- ----- -0.032 RESID 20 (D): ----- -0.250 ----- ----- ----- 0.248 RESID 21 (S): ----- 0.058 ----- ----- ----- 0.110 RESID 22 (D): ----- -0.008 ----- ----- ----- -0.536 RESID 23 (C): ----- -0.252 ----- ----- ----- 0.022 RESID 24 (P): ----- 0.079 ----- ----- ----- ----- RESID 25 (G): ----- ----- ----- ----- ----- 0.454 RESID 26 (A): ----- 0.100 ----- ----- ----- -0.119 RESID 27 (C): ----- 0.037 ----- ----- ----- 0.208 RESID 28 (I): ----- -0.123 ----- ----- ----- -0.157 RESID 29 (C): ----- 0.185 ----- ----- ----- 0.542 RESID 30 (R): ----- -0.374 ----- ----- ----- -0.050 RESID 31 (G): ----- ----- ----- ----- ----- -0.026 RESID 32 (N): ----- -0.002 ----- ----- ----- -0.397 RESID 33 (G): ----- ----- ----- ----- ----- -0.058 RESID 34 (Y): ----- 0.570 ----- ----- ----- -0.365 RESID 35 (C): ----- 0.870 ----- ----- ----- 1.067 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 28 Average Difference: -0.099 +/- 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: 0.451 ppm Count: 33 Average Difference: -0.005 +/- 0.458 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.561 4.561 4.988 -0.427 RESID 2 (C): H 7.688 7.688 8.556 -0.868 RESID 3 (I): HA 4.180 4.180 3.788 0.392 RESID 3 (I): H 8.043 8.043 8.294 -0.251 RESID 4 (L): HA 4.402 4.402 4.864 -0.462 RESID 4 (L): H 7.885 7.885 8.255 -0.370 RESID 5 (N): HA 4.780 4.780 4.785 -0.005 RESID 5 (N): H 8.769 8.769 8.827 -0.058 RESID 6 (G): H 8.723 8.723 8.196 0.527 RESID 7 (R): HA 4.100 4.100 4.091 0.009 RESID 7 (R): H 7.495 7.495 8.191 -0.696 RESID 8 (T): HA 4.232 4.232 4.800 -0.568 RESID 8 (T): H 8.352 8.352 7.936 0.416 RESID 9 (D): H 8.660 8.660 8.727 -0.067 RESID 10 (L): HA 4.173 4.173 4.599 -0.426 RESID 10 (L): H 7.838 7.838 7.895 -0.057 RESID 11 (G): H 8.206 8.206 8.604 -0.398 RESID 12 (T): HA 4.293 4.293 4.180 0.113 RESID 12 (T): H 8.453 8.453 7.991 0.462 RESID 13 (L): HA 4.139 4.139 4.461 -0.322 RESID 13 (L): H 7.907 7.907 8.162 -0.255 RESID 14 (L): HA 4.251 4.251 4.220 0.031 RESID 14 (L): H 7.702 7.702 7.482 0.220 RESID 15 (F): HA 4.894 4.894 4.854 0.040 RESID 15 (F): H 7.917 7.917 7.524 0.393 RESID 16 (R): HA 4.434 4.434 3.710 0.724 RESID 16 (R): H 8.345 8.345 8.445 -0.100 RESID 17 (C): HA 4.810 4.810 4.170 0.640 RESID 17 (C): H 8.325 8.325 8.129 0.196 RESID 18 (R): HA 4.343 4.343 4.095 0.248 RESID 18 (R): H 9.352 9.352 8.513 0.839 RESID 19 (R): HA 4.646 4.646 4.358 0.288 RESID 19 (R): H 8.007 8.007 7.993 0.014 RESID 20 (D): HA 4.058 4.058 4.314 -0.256 RESID 20 (D): H 9.164 9.164 8.840 0.324 RESID 21 (S): HA 4.206 4.206 4.155 0.051 RESID 21 (S): H 8.133 8.133 8.012 0.121 RESID 22 (D): HA 4.547 4.547 4.651 -0.104 RESID 22 (D): H 7.653 7.653 8.107 -0.454 RESID 23 (C): HA 4.524 4.524 4.944 -0.420 RESID 23 (C): H 7.828 7.828 8.004 -0.176 RESID 24 (P): HA 4.402 4.402 4.294 0.108 RESID 25 (G): H 8.385 8.385 7.734 0.651 RESID 26 (A): HA 4.285 4.285 4.106 0.179 RESID 26 (A): H 8.256 8.256 8.256 0.000 RESID 27 (C): HA 4.482 4.482 4.332 0.150 RESID 27 (C): H 8.083 8.083 8.206 -0.123 RESID 28 (I): HA 4.268 4.268 4.386 -0.118 RESID 28 (I): H 8.357 8.357 8.077 0.280 RESID 29 (C): HA 4.780 4.780 4.491 0.289 RESID 29 (C): H 8.964 8.964 8.666 0.298 RESID 30 (R): HA 4.285 4.285 4.543 -0.258 RESID 30 (R): H 8.054 8.054 7.944 0.111 RESID 31 (G): H 8.782 8.782 8.730 0.052 RESID 32 (N): HA 4.560 4.560 4.498 0.062 RESID 32 (N): H 7.652 7.652 7.954 -0.302 RESID 33 (G): H 8.227 8.227 8.099 0.128 RESID 34 (Y): HA 5.297 5.297 4.495 0.802 RESID 34 (Y): H 7.271 7.271 7.357 -0.086 RESID 35 (C): HA 5.275 5.275 4.238 1.037 RESID 35 (C): H 8.829 8.829 7.858 0.971 N HA C CA CB H RESID 3 (I): ----- 0.392 ----- ----- ----- -0.251 RESID 4 (L): ----- -0.462 ----- ----- ----- -0.370 RESID 5 (N): ----- -0.005 ----- ----- ----- -0.058 RESID 6 (G): ----- ----- ----- ----- ----- 0.527 RESID 7 (R): ----- 0.009 ----- ----- ----- -0.696 RESID 8 (T): ----- -0.568 ----- ----- ----- 0.416 RESID 9 (D): ----- ----- ----- ----- ----- -0.067 RESID 10 (L): ----- -0.426 ----- ----- ----- -0.057 RESID 11 (G): ----- ----- ----- ----- ----- -0.398 RESID 12 (T): ----- 0.113 ----- ----- ----- 0.462 RESID 13 (L): ----- -0.322 ----- ----- ----- -0.255 RESID 14 (L): ----- 0.031 ----- ----- ----- 0.220 RESID 15 (F): ----- 0.040 ----- ----- ----- 0.393 RESID 16 (R): ----- 0.724 ----- ----- ----- -0.100 RESID 17 (C): ----- 0.640 ----- ----- ----- 0.196 RESID 18 (R): ----- 0.248 ----- ----- ----- 0.839 RESID 19 (R): ----- 0.288 ----- ----- ----- 0.014 RESID 20 (D): ----- -0.256 ----- ----- ----- 0.324 RESID 21 (S): ----- 0.051 ----- ----- ----- 0.121 RESID 22 (D): ----- -0.104 ----- ----- ----- -0.454 RESID 23 (C): ----- -0.420 ----- ----- ----- -0.176 RESID 24 (P): ----- 0.108 ----- ----- ----- ----- RESID 25 (G): ----- ----- ----- ----- ----- 0.651 RESID 26 (A): ----- 0.179 ----- ----- ----- 0.000 RESID 27 (C): ----- 0.150 ----- ----- ----- -0.123 RESID 28 (I): ----- -0.118 ----- ----- ----- 0.280 RESID 29 (C): ----- 0.289 ----- ----- ----- 0.298 RESID 30 (R): ----- -0.258 ----- ----- ----- 0.111 RESID 31 (G): ----- ----- ----- ----- ----- 0.052 RESID 32 (N): ----- 0.062 ----- ----- ----- -0.302 RESID 33 (G): ----- ----- ----- ----- ----- 0.128 RESID 34 (Y): ----- 0.802 ----- ----- ----- -0.086 RESID 35 (C): ----- 1.037 ----- ----- ----- 0.971 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 28 Average Difference: -0.064 +/- 0.401 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: 0.402 ppm Count: 33 Average Difference: -0.053 +/- 0.404 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.561 4.561 5.021 -0.460 RESID 2 (C): H 7.688 7.688 8.314 -0.626 RESID 3 (I): HA 4.180 4.180 3.681 0.499 RESID 3 (I): H 8.043 8.043 8.197 -0.154 RESID 4 (L): HA 4.402 4.402 3.970 0.432 RESID 4 (L): H 7.885 7.885 8.386 -0.501 RESID 5 (N): HA 4.780 4.780 4.743 0.037 RESID 5 (N): H 8.769 8.769 8.027 0.742 RESID 6 (G): H 8.723 8.723 8.657 0.066 RESID 7 (R): HA 4.100 4.100 3.950 0.150 RESID 7 (R): H 7.495 7.495 7.803 -0.308 RESID 8 (T): HA 4.232 4.232 4.063 0.169 RESID 8 (T): H 8.352 8.352 8.119 0.233 RESID 9 (D): H 8.660 8.660 8.431 0.229 RESID 10 (L): HA 4.173 4.173 4.477 -0.304 RESID 10 (L): H 7.838 7.838 7.507 0.331 RESID 11 (G): H 8.206 8.206 8.810 -0.604 RESID 12 (T): HA 4.293 4.293 4.049 0.244 RESID 12 (T): H 8.453 8.453 8.013 0.440 RESID 13 (L): HA 4.139 4.139 4.208 -0.069 RESID 13 (L): H 7.907 7.907 8.107 -0.200 RESID 14 (L): HA 4.251 4.251 3.823 0.428 RESID 14 (L): H 7.702 7.702 7.988 -0.286 RESID 15 (F): HA 4.894 4.894 4.859 0.035 RESID 15 (F): H 7.917 7.917 7.632 0.285 RESID 16 (R): HA 4.434 4.434 3.919 0.515 RESID 16 (R): H 8.345 8.345 9.057 -0.712 RESID 17 (C): HA 4.810 4.810 4.280 0.530 RESID 17 (C): H 8.325 8.325 8.273 0.052 RESID 18 (R): HA 4.343 4.343 4.029 0.314 RESID 18 (R): H 9.352 9.352 8.537 0.815 RESID 19 (R): HA 4.646 4.646 4.493 0.153 RESID 19 (R): H 8.007 8.007 8.046 -0.039 RESID 20 (D): HA 4.058 4.058 4.258 -0.200 RESID 20 (D): H 9.164 9.164 8.879 0.285 RESID 21 (S): HA 4.206 4.206 4.206 -0.000 RESID 21 (S): H 8.133 8.133 8.182 -0.049 RESID 22 (D): HA 4.547 4.547 4.583 -0.036 RESID 22 (D): H 7.653 7.653 8.142 -0.489 RESID 23 (C): HA 4.524 4.524 4.791 -0.267 RESID 23 (C): H 7.828 7.828 7.862 -0.034 RESID 24 (P): HA 4.402 4.402 4.356 0.046 RESID 25 (G): H 8.385 8.385 7.562 0.823 RESID 26 (A): HA 4.285 4.285 4.148 0.137 RESID 26 (A): H 8.256 8.256 8.137 0.119 RESID 27 (C): HA 4.482 4.482 4.369 0.113 RESID 27 (C): H 8.083 8.083 8.160 -0.077 RESID 28 (I): HA 4.268 4.268 4.407 -0.139 RESID 28 (I): H 8.357 8.357 8.457 -0.100 RESID 29 (C): HA 4.780 4.780 4.493 0.287 RESID 29 (C): H 8.964 8.964 8.676 0.288 RESID 30 (R): HA 4.285 4.285 4.596 -0.311 RESID 30 (R): H 8.054 8.054 8.065 -0.011 RESID 31 (G): H 8.782 8.782 8.774 0.008 RESID 32 (N): HA 4.560 4.560 4.556 0.004 RESID 32 (N): H 7.652 7.652 8.033 -0.381 RESID 33 (G): H 8.227 8.227 8.271 -0.044 RESID 34 (Y): HA 5.297 5.297 4.729 0.568 RESID 34 (Y): H 7.271 7.271 7.610 -0.339 RESID 35 (C): HA 5.275 5.275 4.379 0.896 RESID 35 (C): H 8.829 8.829 7.818 1.011 N HA C CA CB H RESID 3 (I): ----- 0.499 ----- ----- ----- -0.154 RESID 4 (L): ----- 0.432 ----- ----- ----- -0.501 RESID 5 (N): ----- 0.037 ----- ----- ----- 0.742 RESID 6 (G): ----- ----- ----- ----- ----- 0.066 RESID 7 (R): ----- 0.150 ----- ----- ----- -0.308 RESID 8 (T): ----- 0.169 ----- ----- ----- 0.233 RESID 9 (D): ----- ----- ----- ----- ----- 0.229 RESID 10 (L): ----- -0.304 ----- ----- ----- 0.331 RESID 11 (G): ----- ----- ----- ----- ----- -0.604 RESID 12 (T): ----- 0.244 ----- ----- ----- 0.440 RESID 13 (L): ----- -0.069 ----- ----- ----- -0.200 RESID 14 (L): ----- 0.428 ----- ----- ----- -0.286 RESID 15 (F): ----- 0.035 ----- ----- ----- 0.285 RESID 16 (R): ----- 0.515 ----- ----- ----- -0.712 RESID 17 (C): ----- 0.530 ----- ----- ----- 0.052 RESID 18 (R): ----- 0.314 ----- ----- ----- 0.815 RESID 19 (R): ----- 0.153 ----- ----- ----- -0.039 RESID 20 (D): ----- -0.200 ----- ----- ----- 0.285 RESID 21 (S): ----- -0.000 ----- ----- ----- -0.049 RESID 22 (D): ----- -0.036 ----- ----- ----- -0.489 RESID 23 (C): ----- -0.267 ----- ----- ----- -0.034 RESID 24 (P): ----- 0.046 ----- ----- ----- ----- RESID 25 (G): ----- ----- ----- ----- ----- 0.823 RESID 26 (A): ----- 0.137 ----- ----- ----- 0.119 RESID 27 (C): ----- 0.113 ----- ----- ----- -0.077 RESID 28 (I): ----- -0.139 ----- ----- ----- -0.100 RESID 29 (C): ----- 0.287 ----- ----- ----- 0.288 RESID 30 (R): ----- -0.311 ----- ----- ----- -0.011 RESID 31 (G): ----- ----- ----- ----- ----- 0.008 RESID 32 (N): ----- 0.004 ----- ----- ----- -0.381 RESID 33 (G): ----- ----- ----- ----- ----- -0.044 RESID 34 (Y): ----- 0.568 ----- ----- ----- -0.339 RESID 35 (C): ----- 0.896 ----- ----- ----- 1.011 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 28 Average Difference: -0.135 +/- 0.315 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: 0.422 ppm Count: 33 Average Difference: -0.023 +/- 0.428 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.561 4.561 4.959 -0.398 RESID 2 (C): H 7.688 7.688 8.058 -0.370 RESID 3 (I): HA 4.180 4.180 4.268 -0.088 RESID 3 (I): H 8.043 8.043 8.780 -0.737 RESID 4 (L): HA 4.402 4.402 3.968 0.434 RESID 4 (L): H 7.885 7.885 8.679 -0.794 RESID 5 (N): HA 4.780 4.780 4.753 0.027 RESID 5 (N): H 8.769 8.769 7.894 0.875 RESID 6 (G): H 8.723 8.723 8.743 -0.020 RESID 7 (R): HA 4.100 4.100 4.553 -0.453 RESID 7 (R): H 7.495 7.495 7.895 -0.400 RESID 8 (T): HA 4.232 4.232 3.961 0.271 RESID 8 (T): H 8.352 8.352 7.995 0.357 RESID 9 (D): H 8.660 8.660 8.646 0.014 RESID 10 (L): HA 4.173 4.173 4.629 -0.456 RESID 10 (L): H 7.838 7.838 7.718 0.120 RESID 11 (G): H 8.206 8.206 8.445 -0.239 RESID 12 (T): HA 4.293 4.293 4.224 0.069 RESID 12 (T): H 8.453 8.453 7.936 0.517 RESID 13 (L): HA 4.139 4.139 4.399 -0.260 RESID 13 (L): H 7.907 7.907 8.128 -0.221 RESID 14 (L): HA 4.251 4.251 3.929 0.322 RESID 14 (L): H 7.702 7.702 7.400 0.302 RESID 15 (F): HA 4.894 4.894 5.009 -0.115 RESID 15 (F): H 7.917 7.917 7.489 0.428 RESID 16 (R): HA 4.434 4.434 3.898 0.536 RESID 16 (R): H 8.345 8.345 9.102 -0.757 RESID 17 (C): HA 4.810 4.810 4.223 0.587 RESID 17 (C): H 8.325 8.325 8.309 0.016 RESID 18 (R): HA 4.343 4.343 4.096 0.247 RESID 18 (R): H 9.352 9.352 8.506 0.846 RESID 19 (R): HA 4.646 4.646 4.367 0.279 RESID 19 (R): H 8.007 8.007 8.092 -0.085 RESID 20 (D): HA 4.058 4.058 4.290 -0.232 RESID 20 (D): H 9.164 9.164 8.920 0.244 RESID 21 (S): HA 4.206 4.206 4.076 0.130 RESID 21 (S): H 8.133 8.133 8.094 0.039 RESID 22 (D): HA 4.547 4.547 4.485 0.062 RESID 22 (D): H 7.653 7.653 8.367 -0.714 RESID 23 (C): HA 4.524 4.524 5.093 -0.569 RESID 23 (C): H 7.828 7.828 8.074 -0.246 RESID 24 (P): HA 4.402 4.402 4.320 0.082 RESID 25 (G): H 8.385 8.385 7.580 0.805 RESID 26 (A): HA 4.285 4.285 4.046 0.239 RESID 26 (A): H 8.256 8.256 8.531 -0.275 RESID 27 (C): HA 4.482 4.482 4.342 0.140 RESID 27 (C): H 8.083 8.083 7.797 0.286 RESID 28 (I): HA 4.268 4.268 4.518 -0.250 RESID 28 (I): H 8.357 8.357 8.692 -0.335 RESID 29 (C): HA 4.780 4.780 4.438 0.342 RESID 29 (C): H 8.964 8.964 8.871 0.093 RESID 30 (R): HA 4.285 4.285 4.609 -0.324 RESID 30 (R): H 8.054 8.054 8.232 -0.178 RESID 31 (G): H 8.782 8.782 8.803 -0.021 RESID 32 (N): HA 4.560 4.560 4.549 0.011 RESID 32 (N): H 7.652 7.652 8.048 -0.396 RESID 33 (G): H 8.227 8.227 8.232 -0.005 RESID 34 (Y): HA 5.297 5.297 4.749 0.548 RESID 34 (Y): H 7.271 7.271 7.632 -0.361 RESID 35 (C): HA 5.275 5.275 4.327 0.948 RESID 35 (C): H 8.829 8.829 7.876 0.953 N HA C CA CB H RESID 3 (I): ----- -0.088 ----- ----- ----- -0.737 RESID 4 (L): ----- 0.434 ----- ----- ----- -0.794 RESID 5 (N): ----- 0.027 ----- ----- ----- 0.875 RESID 6 (G): ----- ----- ----- ----- ----- -0.020 RESID 7 (R): ----- -0.453 ----- ----- ----- -0.400 RESID 8 (T): ----- 0.271 ----- ----- ----- 0.357 RESID 9 (D): ----- ----- ----- ----- ----- 0.014 RESID 10 (L): ----- -0.456 ----- ----- ----- 0.120 RESID 11 (G): ----- ----- ----- ----- ----- -0.239 RESID 12 (T): ----- 0.069 ----- ----- ----- 0.517 RESID 13 (L): ----- -0.260 ----- ----- ----- -0.221 RESID 14 (L): ----- 0.322 ----- ----- ----- 0.302 RESID 15 (F): ----- -0.115 ----- ----- ----- 0.428 RESID 16 (R): ----- 0.536 ----- ----- ----- -0.757 RESID 17 (C): ----- 0.587 ----- ----- ----- 0.016 RESID 18 (R): ----- 0.247 ----- ----- ----- 0.846 RESID 19 (R): ----- 0.279 ----- ----- ----- -0.085 RESID 20 (D): ----- -0.232 ----- ----- ----- 0.244 RESID 21 (S): ----- 0.130 ----- ----- ----- 0.039 RESID 22 (D): ----- 0.062 ----- ----- ----- -0.714 RESID 23 (C): ----- -0.569 ----- ----- ----- -0.246 RESID 24 (P): ----- 0.082 ----- ----- ----- ----- RESID 25 (G): ----- ----- ----- ----- ----- 0.805 RESID 26 (A): ----- 0.239 ----- ----- ----- -0.275 RESID 27 (C): ----- 0.140 ----- ----- ----- 0.286 RESID 28 (I): ----- -0.250 ----- ----- ----- -0.335 RESID 29 (C): ----- 0.342 ----- ----- ----- 0.093 RESID 30 (R): ----- -0.324 ----- ----- ----- -0.178 RESID 31 (G): ----- ----- ----- ----- ----- -0.021 RESID 32 (N): ----- 0.011 ----- ----- ----- -0.396 RESID 33 (G): ----- ----- ----- ----- ----- -0.005 RESID 34 (Y): ----- 0.548 ----- ----- ----- -0.361 RESID 35 (C): ----- 0.948 ----- ----- ----- 0.953 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 28 Average Difference: -0.076 +/- 0.365 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: 0.464 ppm Count: 33 Average Difference: 0.008 +/- 0.471 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.561 4.561 4.859 -0.298 RESID 2 (C): H 7.688 7.688 8.201 -0.513 RESID 3 (I): HA 4.180 4.180 4.332 -0.152 RESID 3 (I): H 8.043 8.043 8.119 -0.076 RESID 4 (L): HA 4.402 4.402 4.646 -0.244 RESID 4 (L): H 7.885 7.885 8.139 -0.254 RESID 5 (N): HA 4.780 4.780 4.756 0.024 RESID 5 (N): H 8.769 8.769 8.186 0.583 RESID 6 (G): H 8.723 8.723 7.594 1.129 RESID 7 (R): HA 4.100 4.100 4.648 -0.548 RESID 7 (R): H 7.495 7.495 8.423 -0.928 RESID 8 (T): HA 4.232 4.232 4.037 0.195 RESID 8 (T): H 8.352 8.352 8.300 0.052 RESID 9 (D): H 8.660 8.660 8.484 0.176 RESID 10 (L): HA 4.173 4.173 4.636 -0.463 RESID 10 (L): H 7.838 7.838 7.745 0.093 RESID 11 (G): H 8.206 8.206 8.623 -0.417 RESID 12 (T): HA 4.293 4.293 4.145 0.148 RESID 12 (T): H 8.453 8.453 7.985 0.468 RESID 13 (L): HA 4.139 4.139 4.227 -0.088 RESID 13 (L): H 7.907 7.907 8.098 -0.191 RESID 14 (L): HA 4.251 4.251 4.125 0.126 RESID 14 (L): H 7.702 7.702 7.581 0.121 RESID 15 (F): HA 4.894 4.894 5.036 -0.142 RESID 15 (F): H 7.917 7.917 7.710 0.207 RESID 16 (R): HA 4.434 4.434 3.893 0.541 RESID 16 (R): H 8.345 8.345 9.064 -0.719 RESID 17 (C): HA 4.810 4.810 4.264 0.546 RESID 17 (C): H 8.325 8.325 8.232 0.093 RESID 18 (R): HA 4.343 4.343 4.025 0.318 RESID 18 (R): H 9.352 9.352 8.510 0.842 RESID 19 (R): HA 4.646 4.646 4.357 0.289 RESID 19 (R): H 8.007 8.007 8.097 -0.090 RESID 20 (D): HA 4.058 4.058 4.323 -0.265 RESID 20 (D): H 9.164 9.164 8.825 0.339 RESID 21 (S): HA 4.206 4.206 4.211 -0.005 RESID 21 (S): H 8.133 8.133 8.190 -0.057 RESID 22 (D): HA 4.547 4.547 4.492 0.055 RESID 22 (D): H 7.653 7.653 8.147 -0.494 RESID 23 (C): HA 4.524 4.524 4.805 -0.281 RESID 23 (C): H 7.828 7.828 7.878 -0.050 RESID 24 (P): HA 4.402 4.402 4.348 0.054 RESID 25 (G): H 8.385 8.385 7.818 0.567 RESID 26 (A): HA 4.285 4.285 4.070 0.215 RESID 26 (A): H 8.256 8.256 8.267 -0.011 RESID 27 (C): HA 4.482 4.482 4.385 0.097 RESID 27 (C): H 8.083 8.083 8.355 -0.272 RESID 28 (I): HA 4.268 4.268 4.606 -0.338 RESID 28 (I): H 8.357 8.357 8.209 0.148 RESID 29 (C): HA 4.780 4.780 4.481 0.299 RESID 29 (C): H 8.964 8.964 8.547 0.417 RESID 30 (R): HA 4.285 4.285 4.595 -0.310 RESID 30 (R): H 8.054 8.054 8.042 0.012 RESID 31 (G): H 8.782 8.782 8.782 0.000 RESID 32 (N): HA 4.560 4.560 4.560 0.000 RESID 32 (N): H 7.652 7.652 8.039 -0.387 RESID 33 (G): H 8.227 8.227 8.253 -0.026 RESID 34 (Y): HA 5.297 5.297 4.703 0.594 RESID 34 (Y): H 7.271 7.271 7.625 -0.354 RESID 35 (C): HA 5.275 5.275 4.329 0.946 RESID 35 (C): H 8.829 8.829 7.693 1.136 N HA C CA CB H RESID 3 (I): ----- -0.152 ----- ----- ----- -0.076 RESID 4 (L): ----- -0.244 ----- ----- ----- -0.254 RESID 5 (N): ----- 0.024 ----- ----- ----- 0.583 RESID 6 (G): ----- ----- ----- ----- ----- 1.129 RESID 7 (R): ----- -0.548 ----- ----- ----- -0.928 RESID 8 (T): ----- 0.195 ----- ----- ----- 0.052 RESID 9 (D): ----- ----- ----- ----- ----- 0.176 RESID 10 (L): ----- -0.463 ----- ----- ----- 0.093 RESID 11 (G): ----- ----- ----- ----- ----- -0.417 RESID 12 (T): ----- 0.148 ----- ----- ----- 0.468 RESID 13 (L): ----- -0.088 ----- ----- ----- -0.191 RESID 14 (L): ----- 0.126 ----- ----- ----- 0.121 RESID 15 (F): ----- -0.142 ----- ----- ----- 0.207 RESID 16 (R): ----- 0.541 ----- ----- ----- -0.719 RESID 17 (C): ----- 0.546 ----- ----- ----- 0.093 RESID 18 (R): ----- 0.318 ----- ----- ----- 0.842 RESID 19 (R): ----- 0.289 ----- ----- ----- -0.090 RESID 20 (D): ----- -0.265 ----- ----- ----- 0.339 RESID 21 (S): ----- -0.005 ----- ----- ----- -0.057 RESID 22 (D): ----- 0.055 ----- ----- ----- -0.494 RESID 23 (C): ----- -0.281 ----- ----- ----- -0.050 RESID 24 (P): ----- 0.054 ----- ----- ----- ----- RESID 25 (G): ----- ----- ----- ----- ----- 0.567 RESID 26 (A): ----- 0.215 ----- ----- ----- -0.011 RESID 27 (C): ----- 0.097 ----- ----- ----- -0.272 RESID 28 (I): ----- -0.338 ----- ----- ----- 0.148 RESID 29 (C): ----- 0.299 ----- ----- ----- 0.417 RESID 30 (R): ----- -0.310 ----- ----- ----- 0.012 RESID 31 (G): ----- ----- ----- ----- ----- 0.000 RESID 32 (N): ----- 0.000 ----- ----- ----- -0.387 RESID 33 (G): ----- ----- ----- ----- ----- -0.026 RESID 34 (Y): ----- 0.594 ----- ----- ----- -0.354 RESID 35 (C): ----- 0.946 ----- ----- ----- 1.136 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 28 Average Difference: -0.047 +/- 0.348 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: 0.464 ppm Count: 33 Average Difference: -0.047 +/- 0.469 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.561 4.561 4.688 -0.127 RESID 2 (C): H 7.688 7.688 7.969 -0.281 RESID 3 (I): HA 4.180 4.180 3.711 0.469 RESID 3 (I): H 8.043 8.043 8.786 -0.743 RESID 4 (L): HA 4.402 4.402 4.448 -0.046 RESID 4 (L): H 7.885 7.885 8.306 -0.421 RESID 5 (N): HA 4.780 4.780 4.732 0.048 RESID 5 (N): H 8.769 8.769 8.331 0.438 RESID 6 (G): H 8.723 8.723 7.638 1.085 RESID 7 (R): HA 4.100 4.100 4.530 -0.430 RESID 7 (R): H 7.495 7.495 8.689 -1.194 RESID 8 (T): HA 4.232 4.232 3.941 0.291 RESID 8 (T): H 8.352 8.352 8.322 0.030 RESID 9 (D): H 8.660 8.660 8.603 0.057 RESID 10 (L): HA 4.173 4.173 4.853 -0.680 RESID 10 (L): H 7.838 7.838 7.658 0.180 RESID 11 (G): H 8.206 8.206 8.790 -0.584 RESID 12 (T): HA 4.293 4.293 4.048 0.245 RESID 12 (T): H 8.453 8.453 7.988 0.465 RESID 13 (L): HA 4.139 4.139 4.134 0.005 RESID 13 (L): H 7.907 7.907 8.053 -0.146 RESID 14 (L): HA 4.251 4.251 3.837 0.414 RESID 14 (L): H 7.702 7.702 7.657 0.045 RESID 15 (F): HA 4.894 4.894 5.093 -0.199 RESID 15 (F): H 7.917 7.917 7.875 0.042 RESID 16 (R): HA 4.434 4.434 3.903 0.531 RESID 16 (R): H 8.345 8.345 8.903 -0.558 RESID 17 (C): HA 4.810 4.810 4.441 0.369 RESID 17 (C): H 8.325 8.325 8.209 0.116 RESID 18 (R): HA 4.343 4.343 4.026 0.317 RESID 18 (R): H 9.352 9.352 8.642 0.710 RESID 19 (R): HA 4.646 4.646 4.374 0.272 RESID 19 (R): H 8.007 8.007 7.664 0.343 RESID 20 (D): HA 4.058 4.058 4.345 -0.287 RESID 20 (D): H 9.164 9.164 8.872 0.292 RESID 21 (S): HA 4.206 4.206 4.139 0.067 RESID 21 (S): H 8.133 8.133 8.275 -0.142 RESID 22 (D): HA 4.547 4.547 4.409 0.138 RESID 22 (D): H 7.653 7.653 8.060 -0.407 RESID 23 (C): HA 4.524 4.524 4.751 -0.227 RESID 23 (C): H 7.828 7.828 7.737 0.091 RESID 24 (P): HA 4.402 4.402 4.309 0.093 RESID 25 (G): H 8.385 8.385 7.756 0.629 RESID 26 (A): HA 4.285 4.285 4.200 0.085 RESID 26 (A): H 8.256 8.256 7.905 0.351 RESID 27 (C): HA 4.482 4.482 4.276 0.206 RESID 27 (C): H 8.083 8.083 7.782 0.301 RESID 28 (I): HA 4.268 4.268 4.435 -0.167 RESID 28 (I): H 8.357 8.357 8.465 -0.108 RESID 29 (C): HA 4.780 4.780 4.569 0.211 RESID 29 (C): H 8.964 8.964 8.568 0.396 RESID 30 (R): HA 4.285 4.285 4.576 -0.291 RESID 30 (R): H 8.054 8.054 8.293 -0.239 RESID 31 (G): H 8.782 8.782 8.804 -0.022 RESID 32 (N): HA 4.560 4.560 4.567 -0.007 RESID 32 (N): H 7.652 7.652 8.026 -0.374 RESID 33 (G): H 8.227 8.227 8.190 0.037 RESID 34 (Y): HA 5.297 5.297 4.764 0.533 RESID 34 (Y): H 7.271 7.271 7.636 -0.365 RESID 35 (C): HA 5.275 5.275 4.506 0.769 RESID 35 (C): H 8.829 8.829 8.082 0.747 N HA C CA CB H RESID 3 (I): ----- 0.469 ----- ----- ----- -0.743 RESID 4 (L): ----- -0.046 ----- ----- ----- -0.421 RESID 5 (N): ----- 0.048 ----- ----- ----- 0.438 RESID 6 (G): ----- ----- ----- ----- ----- 1.085 RESID 7 (R): ----- -0.430 ----- ----- ----- -1.194 RESID 8 (T): ----- 0.291 ----- ----- ----- 0.030 RESID 9 (D): ----- ----- ----- ----- ----- 0.057 RESID 10 (L): ----- -0.680 ----- ----- ----- 0.180 RESID 11 (G): ----- ----- ----- ----- ----- -0.584 RESID 12 (T): ----- 0.245 ----- ----- ----- 0.465 RESID 13 (L): ----- 0.005 ----- ----- ----- -0.146 RESID 14 (L): ----- 0.414 ----- ----- ----- 0.045 RESID 15 (F): ----- -0.199 ----- ----- ----- 0.042 RESID 16 (R): ----- 0.531 ----- ----- ----- -0.558 RESID 17 (C): ----- 0.369 ----- ----- ----- 0.116 RESID 18 (R): ----- 0.317 ----- ----- ----- 0.710 RESID 19 (R): ----- 0.272 ----- ----- ----- 0.343 RESID 20 (D): ----- -0.287 ----- ----- ----- 0.292 RESID 21 (S): ----- 0.067 ----- ----- ----- -0.142 RESID 22 (D): ----- 0.138 ----- ----- ----- -0.407 RESID 23 (C): ----- -0.227 ----- ----- ----- 0.091 RESID 24 (P): ----- 0.093 ----- ----- ----- ----- RESID 25 (G): ----- ----- ----- ----- ----- 0.629 RESID 26 (A): ----- 0.085 ----- ----- ----- 0.351 RESID 27 (C): ----- 0.206 ----- ----- ----- 0.301 RESID 28 (I): ----- -0.167 ----- ----- ----- -0.108 RESID 29 (C): ----- 0.211 ----- ----- ----- 0.396 RESID 30 (R): ----- -0.291 ----- ----- ----- -0.239 RESID 31 (G): ----- ----- ----- ----- ----- -0.022 RESID 32 (N): ----- -0.007 ----- ----- ----- -0.374 RESID 33 (G): ----- ----- ----- ----- ----- 0.037 RESID 34 (Y): ----- 0.533 ----- ----- ----- -0.365 RESID 35 (C): ----- 0.769 ----- ----- ----- 0.747 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 28 Average Difference: -0.093 +/- 0.324 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: 0.464 ppm Count: 33 Average Difference: -0.023 +/- 0.471 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.561 4.561 4.758 -0.197 RESID 2 (C): H 7.688 7.688 8.020 -0.332 RESID 3 (I): HA 4.180 4.180 3.716 0.464 RESID 3 (I): H 8.043 8.043 8.394 -0.351 RESID 4 (L): HA 4.402 4.402 3.974 0.428 RESID 4 (L): H 7.885 7.885 7.774 0.111 RESID 5 (N): HA 4.780 4.780 4.767 0.013 RESID 5 (N): H 8.769 8.769 8.534 0.235 RESID 6 (G): H 8.723 8.723 7.830 0.893 RESID 7 (R): HA 4.100 4.100 4.062 0.038 RESID 7 (R): H 7.495 7.495 8.253 -0.758 RESID 8 (T): HA 4.232 4.232 4.372 -0.140 RESID 8 (T): H 8.352 8.352 8.005 0.347 RESID 9 (D): H 8.660 8.660 8.617 0.043 RESID 10 (L): HA 4.173 4.173 4.556 -0.383 RESID 10 (L): H 7.838 7.838 7.729 0.109 RESID 11 (G): H 8.206 8.206 8.756 -0.550 RESID 12 (T): HA 4.293 4.293 4.117 0.176 RESID 12 (T): H 8.453 8.453 7.995 0.458 RESID 13 (L): HA 4.139 4.139 4.305 -0.166 RESID 13 (L): H 7.907 7.907 8.336 -0.429 RESID 14 (L): HA 4.251 4.251 4.172 0.079 RESID 14 (L): H 7.702 7.702 7.795 -0.093 RESID 15 (F): HA 4.894 4.894 5.012 -0.118 RESID 15 (F): H 7.917 7.917 7.531 0.386 RESID 16 (R): HA 4.434 4.434 3.922 0.512 RESID 16 (R): H 8.345 8.345 9.142 -0.797 RESID 17 (C): HA 4.810 4.810 4.241 0.569 RESID 17 (C): H 8.325 8.325 8.298 0.027 RESID 18 (R): HA 4.343 4.343 4.108 0.235 RESID 18 (R): H 9.352 9.352 8.595 0.757 RESID 19 (R): HA 4.646 4.646 4.468 0.178 RESID 19 (R): H 8.007 8.007 7.787 0.220 RESID 20 (D): HA 4.058 4.058 4.269 -0.211 RESID 20 (D): H 9.164 9.164 8.943 0.221 RESID 21 (S): HA 4.206 4.206 4.204 0.002 RESID 21 (S): H 8.133 8.133 8.023 0.110 RESID 22 (D): HA 4.547 4.547 4.658 -0.111 RESID 22 (D): H 7.653 7.653 8.092 -0.439 RESID 23 (C): HA 4.524 4.524 4.905 -0.381 RESID 23 (C): H 7.828 7.828 7.823 0.005 RESID 24 (P): HA 4.402 4.402 4.293 0.109 RESID 25 (G): H 8.385 8.385 7.483 0.902 RESID 26 (A): HA 4.285 4.285 4.059 0.226 RESID 26 (A): H 8.256 8.256 8.441 -0.185 RESID 27 (C): HA 4.482 4.482 4.235 0.247 RESID 27 (C): H 8.083 8.083 7.648 0.435 RESID 28 (I): HA 4.268 4.268 4.431 -0.163 RESID 28 (I): H 8.357 8.357 8.618 -0.261 RESID 29 (C): HA 4.780 4.780 4.391 0.389 RESID 29 (C): H 8.964 8.964 8.807 0.157 RESID 30 (R): HA 4.285 4.285 4.614 -0.329 RESID 30 (R): H 8.054 8.054 8.217 -0.163 RESID 31 (G): H 8.782 8.782 8.799 -0.017 RESID 32 (N): HA 4.560 4.560 4.547 0.013 RESID 32 (N): H 7.652 7.652 8.049 -0.397 RESID 33 (G): H 8.227 8.227 8.301 -0.074 RESID 34 (Y): HA 5.297 5.297 4.769 0.528 RESID 34 (Y): H 7.271 7.271 7.633 -0.362 RESID 35 (C): HA 5.275 5.275 4.300 0.975 RESID 35 (C): H 8.829 8.829 7.906 0.923 N HA C CA CB H RESID 3 (I): ----- 0.464 ----- ----- ----- -0.351 RESID 4 (L): ----- 0.428 ----- ----- ----- 0.111 RESID 5 (N): ----- 0.013 ----- ----- ----- 0.235 RESID 6 (G): ----- ----- ----- ----- ----- 0.893 RESID 7 (R): ----- 0.038 ----- ----- ----- -0.758 RESID 8 (T): ----- -0.140 ----- ----- ----- 0.347 RESID 9 (D): ----- ----- ----- ----- ----- 0.043 RESID 10 (L): ----- -0.383 ----- ----- ----- 0.109 RESID 11 (G): ----- ----- ----- ----- ----- -0.550 RESID 12 (T): ----- 0.176 ----- ----- ----- 0.458 RESID 13 (L): ----- -0.166 ----- ----- ----- -0.429 RESID 14 (L): ----- 0.079 ----- ----- ----- -0.093 RESID 15 (F): ----- -0.118 ----- ----- ----- 0.386 RESID 16 (R): ----- 0.512 ----- ----- ----- -0.797 RESID 17 (C): ----- 0.569 ----- ----- ----- 0.027 RESID 18 (R): ----- 0.235 ----- ----- ----- 0.757 RESID 19 (R): ----- 0.178 ----- ----- ----- 0.220 RESID 20 (D): ----- -0.211 ----- ----- ----- 0.221 RESID 21 (S): ----- 0.002 ----- ----- ----- 0.110 RESID 22 (D): ----- -0.111 ----- ----- ----- -0.439 RESID 23 (C): ----- -0.381 ----- ----- ----- 0.005 RESID 24 (P): ----- 0.109 ----- ----- ----- ----- RESID 25 (G): ----- ----- ----- ----- ----- 0.902 RESID 26 (A): ----- 0.226 ----- ----- ----- -0.185 RESID 27 (C): ----- 0.247 ----- ----- ----- 0.435 RESID 28 (I): ----- -0.163 ----- ----- ----- -0.261 RESID 29 (C): ----- 0.389 ----- ----- ----- 0.157 RESID 30 (R): ----- -0.329 ----- ----- ----- -0.163 RESID 31 (G): ----- ----- ----- ----- ----- -0.017 RESID 32 (N): ----- 0.013 ----- ----- ----- -0.397 RESID 33 (G): ----- ----- ----- ----- ----- -0.074 RESID 34 (Y): ----- 0.528 ----- ----- ----- -0.362 RESID 35 (C): ----- 0.975 ----- ----- ----- 0.923 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 28 Average Difference: -0.106 +/- 0.327 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: 0.443 ppm Count: 33 Average Difference: -0.034 +/- 0.449 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.561 4.561 4.969 -0.408 RESID 2 (C): H 7.688 7.688 8.387 -0.699 RESID 3 (I): HA 4.180 4.180 3.727 0.453 RESID 3 (I): H 8.043 8.043 8.229 -0.186 RESID 4 (L): HA 4.402 4.402 4.001 0.401 RESID 4 (L): H 7.885 7.885 8.379 -0.494 RESID 5 (N): HA 4.780 4.780 4.762 0.018 RESID 5 (N): H 8.769 8.769 7.859 0.910 RESID 6 (G): H 8.723 8.723 8.582 0.141 RESID 7 (R): HA 4.100 4.100 4.385 -0.285 RESID 7 (R): H 7.495 7.495 8.417 -0.922 RESID 8 (T): HA 4.232 4.232 4.067 0.165 RESID 8 (T): H 8.352 8.352 7.970 0.382 RESID 9 (D): H 8.660 8.660 8.600 0.060 RESID 10 (L): HA 4.173 4.173 4.568 -0.395 RESID 10 (L): H 7.838 7.838 7.967 -0.129 RESID 11 (G): H 8.206 8.206 8.820 -0.614 RESID 12 (T): HA 4.293 4.293 4.101 0.192 RESID 12 (T): H 8.453 8.453 8.013 0.440 RESID 13 (L): HA 4.139 4.139 4.258 -0.119 RESID 13 (L): H 7.907 7.907 8.308 -0.401 RESID 14 (L): HA 4.251 4.251 4.155 0.096 RESID 14 (L): H 7.702 7.702 7.804 -0.102 RESID 15 (F): HA 4.894 4.894 4.928 -0.034 RESID 15 (F): H 7.917 7.917 7.564 0.353 RESID 16 (R): HA 4.434 4.434 3.926 0.508 RESID 16 (R): H 8.345 8.345 9.089 -0.744 RESID 17 (C): HA 4.810 4.810 4.249 0.561 RESID 17 (C): H 8.325 8.325 8.298 0.027 RESID 18 (R): HA 4.343 4.343 4.128 0.215 RESID 18 (R): H 9.352 9.352 8.483 0.869 RESID 19 (R): HA 4.646 4.646 4.364 0.282 RESID 19 (R): H 8.007 8.007 7.974 0.033 RESID 20 (D): HA 4.058 4.058 4.333 -0.275 RESID 20 (D): H 9.164 9.164 8.844 0.320 RESID 21 (S): HA 4.206 4.206 4.223 -0.017 RESID 21 (S): H 8.133 8.133 8.171 -0.038 RESID 22 (D): HA 4.547 4.547 4.668 -0.121 RESID 22 (D): H 7.653 7.653 8.190 -0.537 RESID 23 (C): HA 4.524 4.524 4.909 -0.385 RESID 23 (C): H 7.828 7.828 7.899 -0.071 RESID 24 (P): HA 4.402 4.402 4.348 0.054 RESID 25 (G): H 8.385 8.385 7.403 0.982 RESID 26 (A): HA 4.285 4.285 4.132 0.153 RESID 26 (A): H 8.256 8.256 8.002 0.254 RESID 27 (C): HA 4.482 4.482 4.442 0.039 RESID 27 (C): H 8.083 8.083 7.918 0.165 RESID 28 (I): HA 4.268 4.268 4.479 -0.211 RESID 28 (I): H 8.357 8.357 7.971 0.386 RESID 29 (C): HA 4.780 4.780 4.512 0.268 RESID 29 (C): H 8.964 8.964 8.719 0.245 RESID 30 (R): HA 4.285 4.285 4.588 -0.303 RESID 30 (R): H 8.054 8.054 8.042 0.012 RESID 31 (G): H 8.782 8.782 8.770 0.012 RESID 32 (N): HA 4.560 4.560 4.553 0.007 RESID 32 (N): H 7.652 7.652 8.038 -0.386 RESID 33 (G): H 8.227 8.227 8.279 -0.052 RESID 34 (Y): HA 5.297 5.297 4.749 0.548 RESID 34 (Y): H 7.271 7.271 7.626 -0.355 RESID 35 (C): HA 5.275 5.275 4.295 0.980 RESID 35 (C): H 8.829 8.829 7.865 0.964 N HA C CA CB H RESID 3 (I): ----- 0.453 ----- ----- ----- -0.186 RESID 4 (L): ----- 0.401 ----- ----- ----- -0.494 RESID 5 (N): ----- 0.018 ----- ----- ----- 0.910 RESID 6 (G): ----- ----- ----- ----- ----- 0.141 RESID 7 (R): ----- -0.285 ----- ----- ----- -0.922 RESID 8 (T): ----- 0.165 ----- ----- ----- 0.382 RESID 9 (D): ----- ----- ----- ----- ----- 0.060 RESID 10 (L): ----- -0.395 ----- ----- ----- -0.129 RESID 11 (G): ----- ----- ----- ----- ----- -0.614 RESID 12 (T): ----- 0.192 ----- ----- ----- 0.440 RESID 13 (L): ----- -0.119 ----- ----- ----- -0.401 RESID 14 (L): ----- 0.096 ----- ----- ----- -0.102 RESID 15 (F): ----- -0.034 ----- ----- ----- 0.353 RESID 16 (R): ----- 0.508 ----- ----- ----- -0.744 RESID 17 (C): ----- 0.561 ----- ----- ----- 0.027 RESID 18 (R): ----- 0.215 ----- ----- ----- 0.869 RESID 19 (R): ----- 0.282 ----- ----- ----- 0.033 RESID 20 (D): ----- -0.275 ----- ----- ----- 0.320 RESID 21 (S): ----- -0.017 ----- ----- ----- -0.038 RESID 22 (D): ----- -0.121 ----- ----- ----- -0.537 RESID 23 (C): ----- -0.385 ----- ----- ----- -0.071 RESID 24 (P): ----- 0.054 ----- ----- ----- ----- RESID 25 (G): ----- ----- ----- ----- ----- 0.982 RESID 26 (A): ----- 0.153 ----- ----- ----- 0.254 RESID 27 (C): ----- 0.039 ----- ----- ----- 0.165 RESID 28 (I): ----- -0.211 ----- ----- ----- 0.386 RESID 29 (C): ----- 0.268 ----- ----- ----- 0.245 RESID 30 (R): ----- -0.303 ----- ----- ----- 0.012 RESID 31 (G): ----- ----- ----- ----- ----- 0.012 RESID 32 (N): ----- 0.007 ----- ----- ----- -0.386 RESID 33 (G): ----- ----- ----- ----- ----- -0.052 RESID 34 (Y): ----- 0.548 ----- ----- ----- -0.355 RESID 35 (C): ----- 0.980 ----- ----- ----- 0.964 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 28 Average Difference: -0.085 +/- 0.338 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: 0.482 ppm Count: 33 Average Difference: -0.025 +/- 0.489 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.561 4.561 4.886 -0.325 RESID 2 (C): H 7.688 7.688 8.176 -0.488 RESID 3 (I): HA 4.180 4.180 3.792 0.388 RESID 3 (I): H 8.043 8.043 8.626 -0.583 RESID 4 (L): HA 4.402 4.402 4.302 0.100 RESID 4 (L): H 7.885 7.885 7.615 0.270 RESID 5 (N): HA 4.780 4.780 4.402 0.378 RESID 5 (N): H 8.769 8.769 8.069 0.700 RESID 6 (G): H 8.723 8.723 8.663 0.060 RESID 7 (R): HA 4.100 4.100 4.067 0.033 RESID 7 (R): H 7.495 7.495 8.272 -0.777 RESID 8 (T): HA 4.232 4.232 3.923 0.309 RESID 8 (T): H 8.352 8.352 8.015 0.337 RESID 9 (D): H 8.660 8.660 8.425 0.235 RESID 10 (L): HA 4.173 4.173 4.585 -0.412 RESID 10 (L): H 7.838 7.838 7.765 0.073 RESID 11 (G): H 8.206 8.206 8.633 -0.427 RESID 12 (T): HA 4.293 4.293 4.197 0.096 RESID 12 (T): H 8.453 8.453 8.051 0.402 RESID 13 (L): HA 4.139 4.139 4.260 -0.121 RESID 13 (L): H 7.907 7.907 8.180 -0.273 RESID 14 (L): HA 4.251 4.251 4.068 0.183 RESID 14 (L): H 7.702 7.702 7.460 0.242 RESID 15 (F): HA 4.894 4.894 4.981 -0.087 RESID 15 (F): H 7.917 7.917 7.731 0.186 RESID 16 (R): HA 4.434 4.434 3.910 0.524 RESID 16 (R): H 8.345 8.345 9.065 -0.720 RESID 17 (C): HA 4.810 4.810 4.213 0.597 RESID 17 (C): H 8.325 8.325 8.184 0.141 RESID 18 (R): HA 4.343 4.343 4.198 0.145 RESID 18 (R): H 9.352 9.352 8.495 0.857 RESID 19 (R): HA 4.646 4.646 4.374 0.272 RESID 19 (R): H 8.007 8.007 7.943 0.064 RESID 20 (D): HA 4.058 4.058 4.362 -0.304 RESID 20 (D): H 9.164 9.164 8.841 0.323 RESID 21 (S): HA 4.206 4.206 4.204 0.002 RESID 21 (S): H 8.133 8.133 8.117 0.016 RESID 22 (D): HA 4.547 4.547 4.677 -0.130 RESID 22 (D): H 7.653 7.653 8.227 -0.574 RESID 23 (C): HA 4.524 4.524 4.831 -0.307 RESID 23 (C): H 7.828 7.828 7.825 0.003 RESID 24 (P): HA 4.402 4.402 4.393 0.009 RESID 25 (G): H 8.385 8.385 7.899 0.486 RESID 26 (A): HA 4.285 4.285 4.029 0.256 RESID 26 (A): H 8.256 8.256 7.628 0.628 RESID 27 (C): HA 4.482 4.482 4.413 0.069 RESID 27 (C): H 8.083 8.083 8.380 -0.297 RESID 28 (I): HA 4.268 4.268 4.644 -0.376 RESID 28 (I): H 8.357 8.357 8.258 0.099 RESID 29 (C): HA 4.780 4.780 4.494 0.286 RESID 29 (C): H 8.964 8.964 8.691 0.273 RESID 30 (R): HA 4.285 4.285 4.579 -0.294 RESID 30 (R): H 8.054 8.054 8.004 0.050 RESID 31 (G): H 8.782 8.782 8.771 0.011 RESID 32 (N): HA 4.560 4.560 4.562 -0.002 RESID 32 (N): H 7.652 7.652 8.043 -0.391 RESID 33 (G): H 8.227 8.227 8.280 -0.053 RESID 34 (Y): HA 5.297 5.297 4.744 0.553 RESID 34 (Y): H 7.271 7.271 7.641 -0.370 RESID 35 (C): HA 5.275 5.275 4.393 0.882 RESID 35 (C): H 8.829 8.829 7.873 0.956 N HA C CA CB H RESID 3 (I): ----- 0.388 ----- ----- ----- -0.583 RESID 4 (L): ----- 0.100 ----- ----- ----- 0.270 RESID 5 (N): ----- 0.378 ----- ----- ----- 0.700 RESID 6 (G): ----- ----- ----- ----- ----- 0.060 RESID 7 (R): ----- 0.033 ----- ----- ----- -0.777 RESID 8 (T): ----- 0.309 ----- ----- ----- 0.337 RESID 9 (D): ----- ----- ----- ----- ----- 0.235 RESID 10 (L): ----- -0.412 ----- ----- ----- 0.073 RESID 11 (G): ----- ----- ----- ----- ----- -0.427 RESID 12 (T): ----- 0.096 ----- ----- ----- 0.402 RESID 13 (L): ----- -0.121 ----- ----- ----- -0.273 RESID 14 (L): ----- 0.183 ----- ----- ----- 0.242 RESID 15 (F): ----- -0.087 ----- ----- ----- 0.186 RESID 16 (R): ----- 0.524 ----- ----- ----- -0.720 RESID 17 (C): ----- 0.597 ----- ----- ----- 0.141 RESID 18 (R): ----- 0.145 ----- ----- ----- 0.857 RESID 19 (R): ----- 0.272 ----- ----- ----- 0.064 RESID 20 (D): ----- -0.304 ----- ----- ----- 0.323 RESID 21 (S): ----- 0.002 ----- ----- ----- 0.016 RESID 22 (D): ----- -0.130 ----- ----- ----- -0.574 RESID 23 (C): ----- -0.307 ----- ----- ----- 0.003 RESID 24 (P): ----- 0.009 ----- ----- ----- ----- RESID 25 (G): ----- ----- ----- ----- ----- 0.486 RESID 26 (A): ----- 0.256 ----- ----- ----- 0.628 RESID 27 (C): ----- 0.069 ----- ----- ----- -0.297 RESID 28 (I): ----- -0.376 ----- ----- ----- 0.099 RESID 29 (C): ----- 0.286 ----- ----- ----- 0.273 RESID 30 (R): ----- -0.294 ----- ----- ----- 0.050 RESID 31 (G): ----- ----- ----- ----- ----- 0.011 RESID 32 (N): ----- -0.002 ----- ----- ----- -0.391 RESID 33 (G): ----- ----- ----- ----- ----- -0.053 RESID 34 (Y): ----- 0.553 ----- ----- ----- -0.370 RESID 35 (C): ----- 0.882 ----- ----- ----- 0.956 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 28 Average Difference: -0.097 +/- 0.326 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: 0.432 ppm Count: 33 Average Difference: -0.044 +/- 0.436 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.561 4.561 4.712 -0.151 RESID 2 (C): H 7.688 7.688 8.753 -1.065 RESID 3 (I): HA 4.180 4.180 3.694 0.486 RESID 3 (I): H 8.043 8.043 8.087 -0.044 RESID 4 (L): HA 4.402 4.402 3.968 0.434 RESID 4 (L): H 7.885 7.885 8.328 -0.443 RESID 5 (N): HA 4.780 4.780 4.806 -0.026 RESID 5 (N): H 8.769 8.769 7.744 1.025 RESID 6 (G): H 8.723 8.723 8.697 0.026 RESID 7 (R): HA 4.100 4.100 4.384 -0.284 RESID 7 (R): H 7.495 7.495 7.960 -0.465 RESID 8 (T): HA 4.232 4.232 4.051 0.181 RESID 8 (T): H 8.352 8.352 8.022 0.330 RESID 9 (D): H 8.660 8.660 8.483 0.177 RESID 10 (L): HA 4.173 4.173 4.686 -0.513 RESID 10 (L): H 7.838 7.838 7.752 0.086 RESID 11 (G): H 8.206 8.206 8.629 -0.423 RESID 12 (T): HA 4.293 4.293 4.114 0.179 RESID 12 (T): H 8.453 8.453 8.023 0.430 RESID 13 (L): HA 4.139 4.139 4.158 -0.019 RESID 13 (L): H 7.907 7.907 8.088 -0.181 RESID 14 (L): HA 4.251 4.251 3.999 0.252 RESID 14 (L): H 7.702 7.702 7.644 0.058 RESID 15 (F): HA 4.894 4.894 4.878 0.016 RESID 15 (F): H 7.917 7.917 7.780 0.137 RESID 16 (R): HA 4.434 4.434 3.958 0.476 RESID 16 (R): H 8.345 8.345 9.232 -0.887 RESID 17 (C): HA 4.810 4.810 4.242 0.569 RESID 17 (C): H 8.325 8.325 8.251 0.074 RESID 18 (R): HA 4.343 4.343 4.048 0.295 RESID 18 (R): H 9.352 9.352 8.772 0.580 RESID 19 (R): HA 4.646 4.646 4.345 0.301 RESID 19 (R): H 8.007 8.007 7.969 0.038 RESID 20 (D): HA 4.058 4.058 4.360 -0.302 RESID 20 (D): H 9.164 9.164 8.824 0.340 RESID 21 (S): HA 4.206 4.206 4.178 0.028 RESID 21 (S): H 8.133 8.133 8.218 -0.085 RESID 22 (D): HA 4.547 4.547 4.447 0.100 RESID 22 (D): H 7.653 7.653 8.299 -0.646 RESID 23 (C): HA 4.524 4.524 5.172 -0.648 RESID 23 (C): H 7.828 7.828 7.693 0.135 RESID 24 (P): HA 4.402 4.402 4.329 0.073 RESID 25 (G): H 8.385 8.385 7.780 0.605 RESID 26 (A): HA 4.285 4.285 4.246 0.039 RESID 26 (A): H 8.256 8.256 8.146 0.110 RESID 27 (C): HA 4.482 4.482 4.537 -0.055 RESID 27 (C): H 8.083 8.083 7.893 0.190 RESID 28 (I): HA 4.268 4.268 4.403 -0.135 RESID 28 (I): H 8.357 8.357 8.372 -0.015 RESID 29 (C): HA 4.780 4.780 4.574 0.206 RESID 29 (C): H 8.964 8.964 8.657 0.307 RESID 30 (R): HA 4.285 4.285 4.621 -0.336 RESID 30 (R): H 8.054 8.054 8.006 0.048 RESID 31 (G): H 8.782 8.782 8.745 0.037 RESID 32 (N): HA 4.560 4.560 4.561 -0.001 RESID 32 (N): H 7.652 7.652 7.998 -0.346 RESID 33 (G): H 8.227 8.227 8.059 0.168 RESID 34 (Y): HA 5.297 5.297 4.815 0.482 RESID 34 (Y): H 7.271 7.271 7.606 -0.335 RESID 35 (C): HA 5.275 5.275 4.422 0.853 RESID 35 (C): H 8.829 8.829 7.954 0.875 N HA C CA CB H RESID 3 (I): ----- 0.486 ----- ----- ----- -0.044 RESID 4 (L): ----- 0.434 ----- ----- ----- -0.443 RESID 5 (N): ----- -0.026 ----- ----- ----- 1.025 RESID 6 (G): ----- ----- ----- ----- ----- 0.026 RESID 7 (R): ----- -0.284 ----- ----- ----- -0.465 RESID 8 (T): ----- 0.181 ----- ----- ----- 0.330 RESID 9 (D): ----- ----- ----- ----- ----- 0.177 RESID 10 (L): ----- -0.513 ----- ----- ----- 0.086 RESID 11 (G): ----- ----- ----- ----- ----- -0.423 RESID 12 (T): ----- 0.179 ----- ----- ----- 0.430 RESID 13 (L): ----- -0.019 ----- ----- ----- -0.181 RESID 14 (L): ----- 0.252 ----- ----- ----- 0.058 RESID 15 (F): ----- 0.016 ----- ----- ----- 0.137 RESID 16 (R): ----- 0.476 ----- ----- ----- -0.887 RESID 17 (C): ----- 0.569 ----- ----- ----- 0.074 RESID 18 (R): ----- 0.295 ----- ----- ----- 0.580 RESID 19 (R): ----- 0.301 ----- ----- ----- 0.038 RESID 20 (D): ----- -0.302 ----- ----- ----- 0.340 RESID 21 (S): ----- 0.028 ----- ----- ----- -0.085 RESID 22 (D): ----- 0.100 ----- ----- ----- -0.646 RESID 23 (C): ----- -0.648 ----- ----- ----- 0.135 RESID 24 (P): ----- 0.073 ----- ----- ----- ----- RESID 25 (G): ----- ----- ----- ----- ----- 0.605 RESID 26 (A): ----- 0.039 ----- ----- ----- 0.110 RESID 27 (C): ----- -0.055 ----- ----- ----- 0.190 RESID 28 (I): ----- -0.135 ----- ----- ----- -0.015 RESID 29 (C): ----- 0.206 ----- ----- ----- 0.307 RESID 30 (R): ----- -0.336 ----- ----- ----- 0.048 RESID 31 (G): ----- ----- ----- ----- ----- 0.037 RESID 32 (N): ----- -0.001 ----- ----- ----- -0.346 RESID 33 (G): ----- ----- ----- ----- ----- 0.168 RESID 34 (Y): ----- 0.482 ----- ----- ----- -0.335 RESID 35 (C): ----- 0.853 ----- ----- ----- 0.875 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 28 Average Difference: -0.089 +/- 0.338 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: 0.440 ppm Count: 33 Average Difference: -0.025 +/- 0.446 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.561 4.561 4.930 -0.369 RESID 2 (C): H 7.688 7.688 8.250 -0.562 RESID 3 (I): HA 4.180 4.180 3.682 0.498 RESID 3 (I): H 8.043 8.043 8.161 -0.118 RESID 4 (L): HA 4.402 4.402 4.441 -0.039 RESID 4 (L): H 7.885 7.885 7.619 0.266 RESID 5 (N): HA 4.780 4.780 4.551 0.229 RESID 5 (N): H 8.769 8.769 8.180 0.589 RESID 6 (G): H 8.723 8.723 8.740 -0.017 RESID 7 (R): HA 4.100 4.100 3.849 0.251 RESID 7 (R): H 7.495 7.495 8.157 -0.662 RESID 8 (T): HA 4.232 4.232 4.201 0.031 RESID 8 (T): H 8.352 8.352 8.256 0.096 RESID 9 (D): H 8.660 8.660 8.617 0.043 RESID 10 (L): HA 4.173 4.173 4.538 -0.365 RESID 10 (L): H 7.838 7.838 7.851 -0.013 RESID 11 (G): H 8.206 8.206 8.839 -0.633 RESID 12 (T): HA 4.293 4.293 4.054 0.239 RESID 12 (T): H 8.453 8.453 8.049 0.404 RESID 13 (L): HA 4.139 4.139 4.242 -0.103 RESID 13 (L): H 7.907 7.907 8.106 -0.199 RESID 14 (L): HA 4.251 4.251 4.085 0.166 RESID 14 (L): H 7.702 7.702 7.935 -0.233 RESID 15 (F): HA 4.894 4.894 4.926 -0.032 RESID 15 (F): H 7.917 7.917 7.708 0.209 RESID 16 (R): HA 4.434 4.434 3.921 0.513 RESID 16 (R): H 8.345 8.345 9.049 -0.704 RESID 17 (C): HA 4.810 4.810 4.345 0.465 RESID 17 (C): H 8.325 8.325 8.228 0.097 RESID 18 (R): HA 4.343 4.343 4.058 0.285 RESID 18 (R): H 9.352 9.352 8.580 0.772 RESID 19 (R): HA 4.646 4.646 4.363 0.283 RESID 19 (R): H 8.007 8.007 7.871 0.136 RESID 20 (D): HA 4.058 4.058 4.242 -0.184 RESID 20 (D): H 9.164 9.164 8.865 0.299 RESID 21 (S): HA 4.206 4.206 4.095 0.111 RESID 21 (S): H 8.133 8.133 7.937 0.196 RESID 22 (D): HA 4.547 4.547 4.501 0.046 RESID 22 (D): H 7.653 7.653 8.256 -0.603 RESID 23 (C): HA 4.524 4.524 4.774 -0.250 RESID 23 (C): H 7.828 7.828 7.852 -0.024 RESID 24 (P): HA 4.402 4.402 4.396 0.006 RESID 25 (G): H 8.385 8.385 8.090 0.295 RESID 26 (A): HA 4.285 4.285 4.096 0.189 RESID 26 (A): H 8.256 8.256 8.253 0.003 RESID 27 (C): HA 4.482 4.482 4.379 0.103 RESID 27 (C): H 8.083 8.083 7.826 0.257 RESID 28 (I): HA 4.268 4.268 4.426 -0.158 RESID 28 (I): H 8.357 8.357 8.536 -0.179 RESID 29 (C): HA 4.780 4.780 4.504 0.276 RESID 29 (C): H 8.964 8.964 8.629 0.335 RESID 30 (R): HA 4.285 4.285 4.605 -0.320 RESID 30 (R): H 8.054 8.054 8.191 -0.137 RESID 31 (G): H 8.782 8.782 8.800 -0.018 RESID 32 (N): HA 4.560 4.560 4.549 0.011 RESID 32 (N): H 7.652 7.652 8.046 -0.394 RESID 33 (G): H 8.227 8.227 8.237 -0.010 RESID 34 (Y): HA 5.297 5.297 4.722 0.575 RESID 34 (Y): H 7.271 7.271 7.608 -0.337 RESID 35 (C): HA 5.275 5.275 4.376 0.899 RESID 35 (C): H 8.829 8.829 7.738 1.091 N HA C CA CB H RESID 3 (I): ----- 0.498 ----- ----- ----- -0.118 RESID 4 (L): ----- -0.039 ----- ----- ----- 0.266 RESID 5 (N): ----- 0.229 ----- ----- ----- 0.589 RESID 6 (G): ----- ----- ----- ----- ----- -0.017 RESID 7 (R): ----- 0.251 ----- ----- ----- -0.662 RESID 8 (T): ----- 0.031 ----- ----- ----- 0.096 RESID 9 (D): ----- ----- ----- ----- ----- 0.043 RESID 10 (L): ----- -0.365 ----- ----- ----- -0.013 RESID 11 (G): ----- ----- ----- ----- ----- -0.633 RESID 12 (T): ----- 0.239 ----- ----- ----- 0.404 RESID 13 (L): ----- -0.103 ----- ----- ----- -0.199 RESID 14 (L): ----- 0.166 ----- ----- ----- -0.233 RESID 15 (F): ----- -0.032 ----- ----- ----- 0.209 RESID 16 (R): ----- 0.513 ----- ----- ----- -0.704 RESID 17 (C): ----- 0.465 ----- ----- ----- 0.097 RESID 18 (R): ----- 0.285 ----- ----- ----- 0.772 RESID 19 (R): ----- 0.283 ----- ----- ----- 0.136 RESID 20 (D): ----- -0.184 ----- ----- ----- 0.299 RESID 21 (S): ----- 0.111 ----- ----- ----- 0.196 RESID 22 (D): ----- 0.046 ----- ----- ----- -0.603 RESID 23 (C): ----- -0.250 ----- ----- ----- -0.024 RESID 24 (P): ----- 0.006 ----- ----- ----- ----- RESID 25 (G): ----- ----- ----- ----- ----- 0.295 RESID 26 (A): ----- 0.189 ----- ----- ----- 0.003 RESID 27 (C): ----- 0.103 ----- ----- ----- 0.257 RESID 28 (I): ----- -0.158 ----- ----- ----- -0.179 RESID 29 (C): ----- 0.276 ----- ----- ----- 0.335 RESID 30 (R): ----- -0.320 ----- ----- ----- -0.137 RESID 31 (G): ----- ----- ----- ----- ----- -0.018 RESID 32 (N): ----- 0.011 ----- ----- ----- -0.394 RESID 33 (G): ----- ----- ----- ----- ----- -0.010 RESID 34 (Y): ----- 0.575 ----- ----- ----- -0.337 RESID 35 (C): ----- 0.899 ----- ----- ----- 1.091 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 28 Average Difference: -0.120 +/- 0.302 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: 0.400 ppm Count: 33 Average Difference: -0.007 +/- 0.406 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.561 4.561 4.679 -0.118 RESID 2 (C): H 7.688 7.688 8.157 -0.469 RESID 3 (I): HA 4.180 4.180 3.802 0.378 RESID 3 (I): H 8.043 8.043 8.255 -0.212 RESID 4 (L): HA 4.402 4.402 4.485 -0.083 RESID 4 (L): H 7.885 7.885 8.726 -0.841 RESID 5 (N): HA 4.780 4.780 4.730 0.050 RESID 5 (N): H 8.769 8.769 8.072 0.697 RESID 6 (G): H 8.723 8.723 7.758 0.965 RESID 7 (R): HA 4.100 4.100 4.619 -0.519 RESID 7 (R): H 7.495 7.495 8.637 -1.142 RESID 8 (T): HA 4.232 4.232 4.266 -0.034 RESID 8 (T): H 8.352 8.352 8.108 0.244 RESID 9 (D): H 8.660 8.660 8.542 0.118 RESID 10 (L): HA 4.173 4.173 4.685 -0.512 RESID 10 (L): H 7.838 7.838 7.662 0.176 RESID 11 (G): H 8.206 8.206 8.648 -0.442 RESID 12 (T): HA 4.293 4.293 4.107 0.186 RESID 12 (T): H 8.453 8.453 8.126 0.327 RESID 13 (L): HA 4.139 4.139 4.229 -0.090 RESID 13 (L): H 7.907 7.907 8.097 -0.190 RESID 14 (L): HA 4.251 4.251 3.848 0.403 RESID 14 (L): H 7.702 7.702 7.374 0.328 RESID 15 (F): HA 4.894 4.894 5.088 -0.194 RESID 15 (F): H 7.917 7.917 7.620 0.297 RESID 16 (R): HA 4.434 4.434 3.891 0.543 RESID 16 (R): H 8.345 8.345 8.979 -0.634 RESID 17 (C): HA 4.810 4.810 4.314 0.496 RESID 17 (C): H 8.325 8.325 8.281 0.044 RESID 18 (R): HA 4.343 4.343 4.080 0.263 RESID 18 (R): H 9.352 9.352 8.415 0.937 RESID 19 (R): HA 4.646 4.646 4.413 0.233 RESID 19 (R): H 8.007 8.007 8.183 -0.176 RESID 20 (D): HA 4.058 4.058 4.369 -0.311 RESID 20 (D): H 9.164 9.164 8.863 0.301 RESID 21 (S): HA 4.206 4.206 4.110 0.096 RESID 21 (S): H 8.133 8.133 8.140 -0.007 RESID 22 (D): HA 4.547 4.547 4.427 0.120 RESID 22 (D): H 7.653 7.653 8.165 -0.512 RESID 23 (C): HA 4.524 4.524 5.195 -0.671 RESID 23 (C): H 7.828 7.828 7.806 0.022 RESID 24 (P): HA 4.402 4.402 4.299 0.103 RESID 25 (G): H 8.385 8.385 7.900 0.485 RESID 26 (A): HA 4.285 4.285 4.114 0.171 RESID 26 (A): H 8.256 8.256 8.256 0.000 RESID 27 (C): HA 4.482 4.482 4.301 0.181 RESID 27 (C): H 8.083 8.083 8.268 -0.185 RESID 28 (I): HA 4.268 4.268 4.429 -0.161 RESID 28 (I): H 8.357 8.357 8.296 0.062 RESID 29 (C): HA 4.780 4.780 4.488 0.292 RESID 29 (C): H 8.964 8.964 8.561 0.403 RESID 30 (R): HA 4.285 4.285 4.645 -0.360 RESID 30 (R): H 8.054 8.054 8.071 -0.017 RESID 31 (G): H 8.782 8.782 8.774 0.008 RESID 32 (N): HA 4.560 4.560 4.560 -0.000 RESID 32 (N): H 7.652 7.652 8.038 -0.386 RESID 33 (G): H 8.227 8.227 8.247 -0.020 RESID 34 (Y): HA 5.297 5.297 4.744 0.553 RESID 34 (Y): H 7.271 7.271 7.638 -0.367 RESID 35 (C): HA 5.275 5.275 4.409 0.866 RESID 35 (C): H 8.829 8.829 7.927 0.902 N HA C CA CB H RESID 3 (I): ----- 0.378 ----- ----- ----- -0.212 RESID 4 (L): ----- -0.083 ----- ----- ----- -0.841 RESID 5 (N): ----- 0.050 ----- ----- ----- 0.697 RESID 6 (G): ----- ----- ----- ----- ----- 0.965 RESID 7 (R): ----- -0.519 ----- ----- ----- -1.142 RESID 8 (T): ----- -0.034 ----- ----- ----- 0.244 RESID 9 (D): ----- ----- ----- ----- ----- 0.118 RESID 10 (L): ----- -0.512 ----- ----- ----- 0.176 RESID 11 (G): ----- ----- ----- ----- ----- -0.442 RESID 12 (T): ----- 0.186 ----- ----- ----- 0.327 RESID 13 (L): ----- -0.090 ----- ----- ----- -0.190 RESID 14 (L): ----- 0.403 ----- ----- ----- 0.328 RESID 15 (F): ----- -0.194 ----- ----- ----- 0.297 RESID 16 (R): ----- 0.543 ----- ----- ----- -0.634 RESID 17 (C): ----- 0.496 ----- ----- ----- 0.044 RESID 18 (R): ----- 0.263 ----- ----- ----- 0.937 RESID 19 (R): ----- 0.233 ----- ----- ----- -0.176 RESID 20 (D): ----- -0.311 ----- ----- ----- 0.301 RESID 21 (S): ----- 0.096 ----- ----- ----- -0.007 RESID 22 (D): ----- 0.120 ----- ----- ----- -0.512 RESID 23 (C): ----- -0.671 ----- ----- ----- 0.022 RESID 24 (P): ----- 0.103 ----- ----- ----- ----- RESID 25 (G): ----- ----- ----- ----- ----- 0.485 RESID 26 (A): ----- 0.171 ----- ----- ----- 0.000 RESID 27 (C): ----- 0.181 ----- ----- ----- -0.185 RESID 28 (I): ----- -0.161 ----- ----- ----- 0.062 RESID 29 (C): ----- 0.292 ----- ----- ----- 0.403 RESID 30 (R): ----- -0.360 ----- ----- ----- -0.017 RESID 31 (G): ----- ----- ----- ----- ----- 0.008 RESID 32 (N): ----- -0.000 ----- ----- ----- -0.386 RESID 33 (G): ----- ----- ----- ----- ----- -0.020 RESID 34 (Y): ----- 0.553 ----- ----- ----- -0.367 RESID 35 (C): ----- 0.866 ----- ----- ----- 0.902 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 28 Average Difference: -0.067 +/- 0.356 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: 33 Average Difference: -0.022 +/- 0.485 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.561 4.561 4.986 -0.425 RESID 2 (C): H 7.688 7.688 8.616 -0.928 RESID 3 (I): HA 4.180 4.180 3.748 0.432 RESID 3 (I): H 8.043 8.043 8.505 -0.462 RESID 4 (L): HA 4.402 4.402 4.316 0.086 RESID 4 (L): H 7.885 7.885 7.540 0.345 RESID 5 (N): HA 4.780 4.780 4.406 0.374 RESID 5 (N): H 8.769 8.769 8.494 0.275 RESID 6 (G): H 8.723 8.723 8.739 -0.016 RESID 7 (R): HA 4.100 4.100 4.364 -0.264 RESID 7 (R): H 7.495 7.495 7.899 -0.404 RESID 8 (T): HA 4.232 4.232 4.117 0.115 RESID 8 (T): H 8.352 8.352 8.327 0.025 RESID 9 (D): H 8.660 8.660 8.465 0.195 RESID 10 (L): HA 4.173 4.173 4.805 -0.632 RESID 10 (L): H 7.838 7.838 7.757 0.081 RESID 11 (G): H 8.206 8.206 8.765 -0.559 RESID 12 (T): HA 4.293 4.293 4.121 0.172 RESID 12 (T): H 8.453 8.453 7.938 0.515 RESID 13 (L): HA 4.139 4.139 4.146 -0.007 RESID 13 (L): H 7.907 7.907 8.076 -0.169 RESID 14 (L): HA 4.251 4.251 4.140 0.111 RESID 14 (L): H 7.702 7.702 7.622 0.080 RESID 15 (F): HA 4.894 4.894 5.016 -0.122 RESID 15 (F): H 7.917 7.917 7.701 0.216 RESID 16 (R): HA 4.434 4.434 3.892 0.542 RESID 16 (R): H 8.345 8.345 9.077 -0.732 RESID 17 (C): HA 4.810 4.810 4.222 0.588 RESID 17 (C): H 8.325 8.325 8.340 -0.015 RESID 18 (R): HA 4.343 4.343 4.148 0.195 RESID 18 (R): H 9.352 9.352 8.513 0.839 RESID 19 (R): HA 4.646 4.646 4.349 0.297 RESID 19 (R): H 8.007 8.007 7.842 0.165 RESID 20 (D): HA 4.058 4.058 4.295 -0.237 RESID 20 (D): H 9.164 9.164 8.871 0.293 RESID 21 (S): HA 4.206 4.206 4.148 0.058 RESID 21 (S): H 8.133 8.133 8.000 0.133 RESID 22 (D): HA 4.547 4.547 4.586 -0.039 RESID 22 (D): H 7.653 7.653 8.130 -0.477 RESID 23 (C): HA 4.524 4.524 4.585 -0.061 RESID 23 (C): H 7.828 7.828 7.794 0.034 RESID 24 (P): HA 4.402 4.402 4.225 0.177 RESID 25 (G): H 8.385 8.385 7.429 0.956 RESID 26 (A): HA 4.285 4.285 4.043 0.241 RESID 26 (A): H 8.256 8.256 8.037 0.219 RESID 27 (C): HA 4.482 4.482 4.239 0.243 RESID 27 (C): H 8.083 8.083 8.338 -0.255 RESID 28 (I): HA 4.268 4.268 4.794 -0.526 RESID 28 (I): H 8.357 8.357 8.198 0.159 RESID 29 (C): HA 4.780 4.780 4.498 0.282 RESID 29 (C): H 8.964 8.964 8.696 0.268 RESID 30 (R): HA 4.285 4.285 4.584 -0.299 RESID 30 (R): H 8.054 8.054 8.050 0.004 RESID 31 (G): H 8.782 8.782 8.769 0.013 RESID 32 (N): HA 4.560 4.560 4.551 0.009 RESID 32 (N): H 7.652 7.652 8.037 -0.385 RESID 33 (G): H 8.227 8.227 8.252 -0.025 RESID 34 (Y): HA 5.297 5.297 4.743 0.554 RESID 34 (Y): H 7.271 7.271 7.621 -0.350 RESID 35 (C): HA 5.275 5.275 4.317 0.958 RESID 35 (C): H 8.829 8.829 7.882 0.947 N HA C CA CB H RESID 3 (I): ----- 0.432 ----- ----- ----- -0.462 RESID 4 (L): ----- 0.086 ----- ----- ----- 0.345 RESID 5 (N): ----- 0.374 ----- ----- ----- 0.275 RESID 6 (G): ----- ----- ----- ----- ----- -0.016 RESID 7 (R): ----- -0.264 ----- ----- ----- -0.404 RESID 8 (T): ----- 0.115 ----- ----- ----- 0.025 RESID 9 (D): ----- ----- ----- ----- ----- 0.195 RESID 10 (L): ----- -0.632 ----- ----- ----- 0.081 RESID 11 (G): ----- ----- ----- ----- ----- -0.559 RESID 12 (T): ----- 0.172 ----- ----- ----- 0.515 RESID 13 (L): ----- -0.007 ----- ----- ----- -0.169 RESID 14 (L): ----- 0.111 ----- ----- ----- 0.080 RESID 15 (F): ----- -0.122 ----- ----- ----- 0.216 RESID 16 (R): ----- 0.542 ----- ----- ----- -0.732 RESID 17 (C): ----- 0.588 ----- ----- ----- -0.015 RESID 18 (R): ----- 0.195 ----- ----- ----- 0.839 RESID 19 (R): ----- 0.297 ----- ----- ----- 0.165 RESID 20 (D): ----- -0.237 ----- ----- ----- 0.293 RESID 21 (S): ----- 0.058 ----- ----- ----- 0.133 RESID 22 (D): ----- -0.039 ----- ----- ----- -0.477 RESID 23 (C): ----- -0.061 ----- ----- ----- 0.034 RESID 24 (P): ----- 0.177 ----- ----- ----- ----- RESID 25 (G): ----- ----- ----- ----- ----- 0.956 RESID 26 (A): ----- 0.241 ----- ----- ----- 0.219 RESID 27 (C): ----- 0.243 ----- ----- ----- -0.255 RESID 28 (I): ----- -0.526 ----- ----- ----- 0.159 RESID 29 (C): ----- 0.282 ----- ----- ----- 0.268 RESID 30 (R): ----- -0.299 ----- ----- ----- 0.004 RESID 31 (G): ----- ----- ----- ----- ----- 0.013 RESID 32 (N): ----- 0.009 ----- ----- ----- -0.385 RESID 33 (G): ----- ----- ----- ----- ----- -0.025 RESID 34 (Y): ----- 0.554 ----- ----- ----- -0.350 RESID 35 (C): ----- 0.958 ----- ----- ----- 0.947 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 28 Average Difference: -0.101 +/- 0.356 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: 0.427 ppm Count: 33 Average Difference: -0.030 +/- 0.433 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.561 4.561 4.790 -0.229 RESID 2 (C): H 7.688 7.688 8.910 -1.222 RESID 3 (I): HA 4.180 4.180 3.717 0.463 RESID 3 (I): H 8.043 8.043 8.132 -0.089 RESID 4 (L): HA 4.402 4.402 3.988 0.414 RESID 4 (L): H 7.885 7.885 8.353 -0.468 RESID 5 (N): HA 4.780 4.780 4.465 0.315 RESID 5 (N): H 8.769 8.769 8.675 0.094 RESID 6 (G): H 8.723 8.723 8.630 0.093 RESID 7 (R): HA 4.100 4.100 4.358 -0.258 RESID 7 (R): H 7.495 7.495 7.500 -0.005 RESID 8 (T): HA 4.232 4.232 4.136 0.096 RESID 8 (T): H 8.352 8.352 7.615 0.737 RESID 9 (D): H 8.660 8.660 8.491 0.169 RESID 10 (L): HA 4.173 4.173 4.586 -0.413 RESID 10 (L): H 7.838 7.838 7.750 0.088 RESID 11 (G): H 8.206 8.206 8.637 -0.431 RESID 12 (T): HA 4.293 4.293 4.152 0.141 RESID 12 (T): H 8.453 8.453 8.162 0.291 RESID 13 (L): HA 4.139 4.139 4.192 -0.053 RESID 13 (L): H 7.907 7.907 8.042 -0.135 RESID 14 (L): HA 4.251 4.251 3.898 0.353 RESID 14 (L): H 7.702 7.702 7.535 0.167 RESID 15 (F): HA 4.894 4.894 5.043 -0.149 RESID 15 (F): H 7.917 7.917 7.712 0.205 RESID 16 (R): HA 4.434 4.434 3.906 0.528 RESID 16 (R): H 8.345 8.345 8.948 -0.603 RESID 17 (C): HA 4.810 4.810 4.273 0.537 RESID 17 (C): H 8.325 8.325 8.237 0.088 RESID 18 (R): HA 4.343 4.343 4.016 0.327 RESID 18 (R): H 9.352 9.352 8.427 0.925 RESID 19 (R): HA 4.646 4.646 4.334 0.312 RESID 19 (R): H 8.007 8.007 8.065 -0.058 RESID 20 (D): HA 4.058 4.058 4.306 -0.248 RESID 20 (D): H 9.164 9.164 8.841 0.323 RESID 21 (S): HA 4.206 4.206 4.192 0.014 RESID 21 (S): H 8.133 8.133 8.294 -0.161 RESID 22 (D): HA 4.547 4.547 4.581 -0.034 RESID 22 (D): H 7.653 7.653 8.132 -0.479 RESID 23 (C): HA 4.524 4.524 4.770 -0.246 RESID 23 (C): H 7.828 7.828 7.838 -0.010 RESID 24 (P): HA 4.402 4.402 4.316 0.086 RESID 25 (G): H 8.385 8.385 7.512 0.873 RESID 26 (A): HA 4.285 4.285 4.089 0.196 RESID 26 (A): H 8.256 8.256 8.231 0.025 RESID 27 (C): HA 4.482 4.482 4.196 0.286 RESID 27 (C): H 8.083 8.083 7.793 0.290 RESID 28 (I): HA 4.268 4.268 4.434 -0.166 RESID 28 (I): H 8.357 8.357 8.306 0.051 RESID 29 (C): HA 4.780 4.780 4.488 0.292 RESID 29 (C): H 8.964 8.964 8.423 0.541 RESID 30 (R): HA 4.285 4.285 4.630 -0.345 RESID 30 (R): H 8.054 8.054 8.032 0.022 RESID 31 (G): H 8.782 8.782 8.781 0.001 RESID 32 (N): HA 4.560 4.560 4.555 0.005 RESID 32 (N): H 7.652 7.652 8.035 -0.383 RESID 33 (G): H 8.227 8.227 8.253 -0.026 RESID 34 (Y): HA 5.297 5.297 4.717 0.580 RESID 34 (Y): H 7.271 7.271 7.615 -0.344 RESID 35 (C): HA 5.275 5.275 4.355 0.920 RESID 35 (C): H 8.829 8.829 7.739 1.090 N HA C CA CB H RESID 3 (I): ----- 0.463 ----- ----- ----- -0.089 RESID 4 (L): ----- 0.414 ----- ----- ----- -0.468 RESID 5 (N): ----- 0.315 ----- ----- ----- 0.094 RESID 6 (G): ----- ----- ----- ----- ----- 0.093 RESID 7 (R): ----- -0.258 ----- ----- ----- -0.005 RESID 8 (T): ----- 0.096 ----- ----- ----- 0.737 RESID 9 (D): ----- ----- ----- ----- ----- 0.169 RESID 10 (L): ----- -0.413 ----- ----- ----- 0.088 RESID 11 (G): ----- ----- ----- ----- ----- -0.431 RESID 12 (T): ----- 0.141 ----- ----- ----- 0.291 RESID 13 (L): ----- -0.053 ----- ----- ----- -0.135 RESID 14 (L): ----- 0.353 ----- ----- ----- 0.167 RESID 15 (F): ----- -0.149 ----- ----- ----- 0.205 RESID 16 (R): ----- 0.528 ----- ----- ----- -0.603 RESID 17 (C): ----- 0.537 ----- ----- ----- 0.088 RESID 18 (R): ----- 0.327 ----- ----- ----- 0.925 RESID 19 (R): ----- 0.312 ----- ----- ----- -0.058 RESID 20 (D): ----- -0.248 ----- ----- ----- 0.323 RESID 21 (S): ----- 0.014 ----- ----- ----- -0.161 RESID 22 (D): ----- -0.034 ----- ----- ----- -0.479 RESID 23 (C): ----- -0.246 ----- ----- ----- -0.010 RESID 24 (P): ----- 0.086 ----- ----- ----- ----- RESID 25 (G): ----- ----- ----- ----- ----- 0.873 RESID 26 (A): ----- 0.196 ----- ----- ----- 0.025 RESID 27 (C): ----- 0.286 ----- ----- ----- 0.290 RESID 28 (I): ----- -0.166 ----- ----- ----- 0.051 RESID 29 (C): ----- 0.292 ----- ----- ----- 0.541 RESID 30 (R): ----- -0.345 ----- ----- ----- 0.022 RESID 31 (G): ----- ----- ----- ----- ----- 0.001 RESID 32 (N): ----- 0.005 ----- ----- ----- -0.383 RESID 33 (G): ----- ----- ----- ----- ----- -0.026 RESID 34 (Y): ----- 0.580 ----- ----- ----- -0.344 RESID 35 (C): ----- 0.920 ----- ----- ----- 1.090 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 28 Average Difference: -0.133 +/- 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: 0.456 ppm Count: 33 Average Difference: -0.050 +/- 0.460 ppm