For BMRB entry 19524: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.398 4.398 3.948 0.450 RESID 2 (A): H 8.375 8.375 8.433 -0.058 RESID 3 (F): HA 4.688 4.688 4.276 0.412 RESID 3 (F): H 8.033 8.033 7.451 0.582 RESID 4 (C): HA 4.415 4.415 4.661 -0.246 RESID 4 (C): H 8.130 8.130 7.848 0.282 RESID 5 (N): HA 4.825 4.825 4.787 0.038 RESID 5 (N): H 8.745 8.745 9.477 -0.732 RESID 6 (L): HA 3.992 3.992 4.449 -0.457 RESID 6 (L): H 8.757 8.757 8.219 0.538 RESID 7 (R): HA 4.057 4.057 4.545 -0.488 RESID 7 (R): H 8.315 8.315 8.779 -0.464 RESID 8 (A): HA 4.123 4.123 3.906 0.217 RESID 8 (A): H 7.903 7.903 8.151 -0.248 RESID 9 (C): HA 4.645 4.645 4.220 0.425 RESID 9 (C): H 8.687 8.687 8.630 0.057 RESID 10 (E): HA 3.825 3.825 4.058 -0.233 RESID 10 (E): H 9.036 9.036 8.070 0.966 RESID 11 (L): HA 4.117 4.117 3.910 0.207 RESID 11 (L): H 8.153 8.153 8.399 -0.246 RESID 12 (S): HA 4.306 4.306 4.271 0.035 RESID 12 (S): H 8.396 8.396 7.938 0.458 RESID 13 (C): HA 4.500 4.500 4.342 0.158 RESID 13 (C): H 8.318 8.318 7.377 0.941 RESID 14 (R): HA 4.485 4.485 4.264 0.221 RESID 14 (R): H 8.329 8.329 8.642 -0.313 RESID 15 (S): HA 4.397 4.397 4.197 0.200 RESID 15 (S): H 7.731 7.731 8.192 -0.461 RESID 16 (L): HA 4.576 4.576 4.165 0.411 RESID 16 (L): H 7.407 7.407 7.622 -0.215 RESID 17 (G): H 8.175 8.175 7.770 0.405 RESID 18 (L): HA 4.666 4.666 3.918 0.748 RESID 18 (L): H 7.463 7.463 7.656 -0.193 RESID 19 (L): HA 4.317 4.317 4.737 -0.419 RESID 19 (L): H 8.641 8.641 7.961 0.680 RESID 20 (G): H 8.023 8.023 8.627 -0.604 RESID 21 (K): HA 4.391 4.391 4.949 -0.558 RESID 21 (K): H 8.872 8.872 9.184 -0.312 RESID 22 (C): HA 5.297 5.297 4.772 0.525 RESID 22 (C): H 8.234 8.234 8.859 -0.625 RESID 23 (I): HA 4.273 4.273 4.741 -0.468 RESID 23 (I): H 9.047 9.047 8.473 0.574 RESID 24 (G): H 9.017 9.017 9.093 -0.076 RESID 25 (E): HA 4.168 4.168 3.977 0.191 RESID 25 (E): H 8.825 8.825 8.904 -0.079 RESID 26 (E): HA 4.545 4.545 3.867 0.678 RESID 26 (E): H 7.717 7.717 8.754 -1.037 RESID 27 (C): HA 5.037 5.037 4.741 0.296 RESID 27 (C): H 8.707 8.707 7.772 0.935 RESID 28 (K): HA 4.683 4.683 4.731 -0.048 RESID 28 (K): H 9.491 9.491 8.789 0.702 RESID 29 (C): HA 5.702 5.702 4.879 0.823 RESID 29 (C): H 8.538 8.538 9.031 -0.493 RESID 30 (V): HA 4.949 4.949 5.199 -0.250 RESID 30 (V): H 9.518 9.518 8.727 0.791 RESID 31 (P): HA 4.557 4.557 5.146 -0.589 RESID 32 (Y): HA 4.265 4.265 4.799 -0.534 N HA C CA CB H RESID 3 (F): ----- 0.412 ----- ----- ----- 0.582 RESID 4 (C): ----- -0.246 ----- ----- ----- 0.282 RESID 5 (N): ----- 0.038 ----- ----- ----- -0.732 RESID 6 (L): ----- -0.457 ----- ----- ----- 0.538 RESID 7 (R): ----- -0.488 ----- ----- ----- -0.464 RESID 8 (A): ----- 0.217 ----- ----- ----- -0.248 RESID 9 (C): ----- 0.425 ----- ----- ----- 0.057 RESID 10 (E): ----- -0.233 ----- ----- ----- 0.966 RESID 11 (L): ----- 0.207 ----- ----- ----- -0.246 RESID 12 (S): ----- 0.035 ----- ----- ----- 0.458 RESID 13 (C): ----- 0.158 ----- ----- ----- 0.941 RESID 14 (R): ----- 0.221 ----- ----- ----- -0.313 RESID 15 (S): ----- 0.200 ----- ----- ----- -0.461 RESID 16 (L): ----- 0.411 ----- ----- ----- -0.215 RESID 17 (G): ----- ----- ----- ----- ----- 0.405 RESID 18 (L): ----- 0.748 ----- ----- ----- -0.193 RESID 19 (L): ----- -0.419 ----- ----- ----- 0.680 RESID 20 (G): ----- ----- ----- ----- ----- -0.604 RESID 21 (K): ----- -0.558 ----- ----- ----- -0.312 RESID 22 (C): ----- 0.525 ----- ----- ----- -0.625 RESID 23 (I): ----- -0.468 ----- ----- ----- 0.574 RESID 24 (G): ----- ----- ----- ----- ----- -0.076 RESID 25 (E): ----- 0.191 ----- ----- ----- -0.079 RESID 26 (E): ----- 0.678 ----- ----- ----- -1.037 RESID 27 (C): ----- 0.296 ----- ----- ----- 0.935 RESID 28 (K): ----- -0.048 ----- ----- ----- 0.702 RESID 29 (C): ----- 0.823 ----- ----- ----- -0.493 RESID 30 (V): ----- -0.250 ----- ----- ----- 0.791 RESID 31 (P): ----- -0.589 ----- ----- ----- ----- RESID 32 (Y): ----- -0.534 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.480 ppm Count: 34 Average Difference: -0.017 +/- 0.487 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: 0.561 ppm Count: 29 Average Difference: -0.061 +/- 0.568 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.398 4.398 4.236 0.162 RESID 2 (A): H 8.375 8.375 8.206 0.169 RESID 3 (F): HA 4.688 4.688 4.602 0.086 RESID 3 (F): H 8.033 8.033 8.027 0.006 RESID 4 (C): HA 4.415 4.415 4.267 0.148 RESID 4 (C): H 8.130 8.130 7.759 0.371 RESID 5 (N): HA 4.825 4.825 4.784 0.041 RESID 5 (N): H 8.745 8.745 7.621 1.124 RESID 6 (L): HA 3.992 3.992 4.250 -0.258 RESID 6 (L): H 8.757 8.757 8.288 0.469 RESID 7 (R): HA 4.057 4.057 4.534 -0.477 RESID 7 (R): H 8.315 8.315 8.509 -0.194 RESID 8 (A): HA 4.123 4.123 3.933 0.190 RESID 8 (A): H 7.903 7.903 8.528 -0.625 RESID 9 (C): HA 4.645 4.645 4.102 0.543 RESID 9 (C): H 8.687 8.687 8.700 -0.013 RESID 10 (E): HA 3.825 3.825 4.143 -0.318 RESID 10 (E): H 9.036 9.036 8.318 0.718 RESID 11 (L): HA 4.117 4.117 3.935 0.182 RESID 11 (L): H 8.153 8.153 8.417 -0.264 RESID 12 (S): HA 4.306 4.306 4.448 -0.142 RESID 12 (S): H 8.396 8.396 8.255 0.141 RESID 13 (C): HA 4.500 4.500 4.551 -0.051 RESID 13 (C): H 8.318 8.318 7.496 0.822 RESID 14 (R): HA 4.485 4.485 4.277 0.208 RESID 14 (R): H 8.329 8.329 8.675 -0.346 RESID 15 (S): HA 4.397 4.397 4.185 0.212 RESID 15 (S): H 7.731 7.731 8.527 -0.796 RESID 16 (L): HA 4.576 4.576 4.089 0.487 RESID 16 (L): H 7.407 7.407 7.802 -0.395 RESID 17 (G): H 8.175 8.175 7.658 0.517 RESID 18 (L): HA 4.666 4.666 3.919 0.747 RESID 18 (L): H 7.463 7.463 7.657 -0.194 RESID 19 (L): HA 4.317 4.317 4.531 -0.214 RESID 19 (L): H 8.641 8.641 8.052 0.589 RESID 20 (G): H 8.023 8.023 8.470 -0.447 RESID 21 (K): HA 4.391 4.391 4.986 -0.595 RESID 21 (K): H 8.872 8.872 8.996 -0.124 RESID 22 (C): HA 5.297 5.297 4.863 0.434 RESID 22 (C): H 8.234 8.234 8.888 -0.654 RESID 23 (I): HA 4.273 4.273 4.632 -0.359 RESID 23 (I): H 9.047 9.047 8.617 0.430 RESID 24 (G): H 9.017 9.017 9.179 -0.162 RESID 25 (E): HA 4.168 4.168 4.026 0.142 RESID 25 (E): H 8.825 8.825 8.998 -0.173 RESID 26 (E): HA 4.545 4.545 3.595 0.950 RESID 26 (E): H 7.717 7.717 8.696 -0.979 RESID 27 (C): HA 5.037 5.037 4.641 0.396 RESID 27 (C): H 8.707 8.707 7.537 1.170 RESID 28 (K): HA 4.683 4.683 4.537 0.146 RESID 28 (K): H 9.491 9.491 8.702 0.789 RESID 29 (C): HA 5.702 5.702 4.840 0.862 RESID 29 (C): H 8.538 8.538 8.844 -0.306 RESID 30 (V): HA 4.949 4.949 5.210 -0.261 RESID 30 (V): H 9.518 9.518 8.524 0.994 RESID 31 (P): HA 4.557 4.557 5.149 -0.592 RESID 32 (Y): HA 4.265 4.265 4.829 -0.564 N HA C CA CB H RESID 3 (F): ----- 0.086 ----- ----- ----- 0.006 RESID 4 (C): ----- 0.148 ----- ----- ----- 0.371 RESID 5 (N): ----- 0.041 ----- ----- ----- 1.124 RESID 6 (L): ----- -0.258 ----- ----- ----- 0.469 RESID 7 (R): ----- -0.477 ----- ----- ----- -0.194 RESID 8 (A): ----- 0.190 ----- ----- ----- -0.625 RESID 9 (C): ----- 0.543 ----- ----- ----- -0.013 RESID 10 (E): ----- -0.318 ----- ----- ----- 0.718 RESID 11 (L): ----- 0.182 ----- ----- ----- -0.264 RESID 12 (S): ----- -0.142 ----- ----- ----- 0.141 RESID 13 (C): ----- -0.051 ----- ----- ----- 0.822 RESID 14 (R): ----- 0.208 ----- ----- ----- -0.346 RESID 15 (S): ----- 0.212 ----- ----- ----- -0.796 RESID 16 (L): ----- 0.487 ----- ----- ----- -0.395 RESID 17 (G): ----- ----- ----- ----- ----- 0.517 RESID 18 (L): ----- 0.747 ----- ----- ----- -0.194 RESID 19 (L): ----- -0.214 ----- ----- ----- 0.589 RESID 20 (G): ----- ----- ----- ----- ----- -0.447 RESID 21 (K): ----- -0.595 ----- ----- ----- -0.124 RESID 22 (C): ----- 0.434 ----- ----- ----- -0.654 RESID 23 (I): ----- -0.359 ----- ----- ----- 0.430 RESID 24 (G): ----- ----- ----- ----- ----- -0.162 RESID 25 (E): ----- 0.142 ----- ----- ----- -0.173 RESID 26 (E): ----- 0.950 ----- ----- ----- -0.979 RESID 27 (C): ----- 0.396 ----- ----- ----- 1.170 RESID 28 (K): ----- 0.146 ----- ----- ----- 0.789 RESID 29 (C): ----- 0.862 ----- ----- ----- -0.306 RESID 30 (V): ----- -0.261 ----- ----- ----- 0.994 RESID 31 (P): ----- -0.592 ----- ----- ----- ----- RESID 32 (Y): ----- -0.564 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.480 ppm Count: 34 Average Difference: -0.034 +/- 0.486 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: 0.582 ppm Count: 29 Average Difference: -0.091 +/- 0.585 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.398 4.398 4.434 -0.036 RESID 2 (A): H 8.375 8.375 9.013 -0.638 RESID 3 (F): HA 4.688 4.688 4.763 -0.075 RESID 3 (F): H 8.033 8.033 7.831 0.202 RESID 4 (C): HA 4.415 4.415 4.772 -0.357 RESID 4 (C): H 8.130 8.130 8.269 -0.139 RESID 5 (N): HA 4.825 4.825 5.062 -0.237 RESID 5 (N): H 8.745 8.745 7.944 0.801 RESID 6 (L): HA 3.992 3.992 4.571 -0.579 RESID 6 (L): H 8.757 8.757 8.348 0.409 RESID 7 (R): HA 4.057 4.057 4.634 -0.577 RESID 7 (R): H 8.315 8.315 8.325 -0.010 RESID 8 (A): HA 4.123 4.123 3.915 0.208 RESID 8 (A): H 7.903 7.903 8.056 -0.153 RESID 9 (C): HA 4.645 4.645 4.183 0.462 RESID 9 (C): H 8.687 8.687 9.186 -0.499 RESID 10 (E): HA 3.825 3.825 4.128 -0.303 RESID 10 (E): H 9.036 9.036 8.503 0.533 RESID 11 (L): HA 4.117 4.117 3.987 0.130 RESID 11 (L): H 8.153 8.153 8.407 -0.254 RESID 12 (S): HA 4.306 4.306 4.149 0.157 RESID 12 (S): H 8.396 8.396 8.683 -0.287 RESID 13 (C): HA 4.500 4.500 4.415 0.085 RESID 13 (C): H 8.318 8.318 7.680 0.638 RESID 14 (R): HA 4.485 4.485 4.342 0.143 RESID 14 (R): H 8.329 8.329 8.382 -0.053 RESID 15 (S): HA 4.397 4.397 4.071 0.326 RESID 15 (S): H 7.731 7.731 8.594 -0.863 RESID 16 (L): HA 4.576 4.576 4.081 0.495 RESID 16 (L): H 7.407 7.407 8.030 -0.623 RESID 17 (G): H 8.175 8.175 7.575 0.600 RESID 18 (L): HA 4.666 4.666 3.764 0.902 RESID 18 (L): H 7.463 7.463 7.494 -0.031 RESID 19 (L): HA 4.317 4.317 4.247 0.070 RESID 19 (L): H 8.641 8.641 7.719 0.922 RESID 20 (G): H 8.023 8.023 8.701 -0.678 RESID 21 (K): HA 4.391 4.391 4.935 -0.544 RESID 21 (K): H 8.872 8.872 9.132 -0.260 RESID 22 (C): HA 5.297 5.297 4.750 0.547 RESID 22 (C): H 8.234 8.234 8.782 -0.548 RESID 23 (I): HA 4.273 4.273 5.027 -0.754 RESID 23 (I): H 9.047 9.047 8.509 0.538 RESID 24 (G): H 9.017 9.017 9.091 -0.074 RESID 25 (E): HA 4.168 4.168 3.970 0.198 RESID 25 (E): H 8.825 8.825 9.006 -0.181 RESID 26 (E): HA 4.545 4.545 3.711 0.834 RESID 26 (E): H 7.717 7.717 8.696 -0.979 RESID 27 (C): HA 5.037 5.037 4.825 0.212 RESID 27 (C): H 8.707 8.707 7.360 1.347 RESID 28 (K): HA 4.683 4.683 4.851 -0.168 RESID 28 (K): H 9.491 9.491 8.721 0.770 RESID 29 (C): HA 5.702 5.702 4.874 0.828 RESID 29 (C): H 8.538 8.538 9.104 -0.566 RESID 30 (V): HA 4.949 4.949 5.123 -0.174 RESID 30 (V): H 9.518 9.518 8.570 0.948 RESID 31 (P): HA 4.557 4.557 5.075 -0.518 RESID 32 (Y): HA 4.265 4.265 4.671 -0.406 N HA C CA CB H RESID 3 (F): ----- -0.075 ----- ----- ----- 0.202 RESID 4 (C): ----- -0.357 ----- ----- ----- -0.139 RESID 5 (N): ----- -0.237 ----- ----- ----- 0.801 RESID 6 (L): ----- -0.579 ----- ----- ----- 0.409 RESID 7 (R): ----- -0.577 ----- ----- ----- -0.010 RESID 8 (A): ----- 0.208 ----- ----- ----- -0.153 RESID 9 (C): ----- 0.462 ----- ----- ----- -0.499 RESID 10 (E): ----- -0.303 ----- ----- ----- 0.533 RESID 11 (L): ----- 0.130 ----- ----- ----- -0.254 RESID 12 (S): ----- 0.157 ----- ----- ----- -0.287 RESID 13 (C): ----- 0.085 ----- ----- ----- 0.638 RESID 14 (R): ----- 0.143 ----- ----- ----- -0.053 RESID 15 (S): ----- 0.326 ----- ----- ----- -0.863 RESID 16 (L): ----- 0.495 ----- ----- ----- -0.623 RESID 17 (G): ----- ----- ----- ----- ----- 0.600 RESID 18 (L): ----- 0.902 ----- ----- ----- -0.031 RESID 19 (L): ----- 0.070 ----- ----- ----- 0.922 RESID 20 (G): ----- ----- ----- ----- ----- -0.678 RESID 21 (K): ----- -0.544 ----- ----- ----- -0.260 RESID 22 (C): ----- 0.547 ----- ----- ----- -0.548 RESID 23 (I): ----- -0.754 ----- ----- ----- 0.538 RESID 24 (G): ----- ----- ----- ----- ----- -0.074 RESID 25 (E): ----- 0.198 ----- ----- ----- -0.181 RESID 26 (E): ----- 0.834 ----- ----- ----- -0.979 RESID 27 (C): ----- 0.212 ----- ----- ----- 1.347 RESID 28 (K): ----- -0.168 ----- ----- ----- 0.770 RESID 29 (C): ----- 0.828 ----- ----- ----- -0.566 RESID 30 (V): ----- -0.174 ----- ----- ----- 0.948 RESID 31 (P): ----- -0.518 ----- ----- ----- ----- RESID 32 (Y): ----- -0.406 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.514 ppm Count: 34 Average Difference: 0.040 +/- 0.520 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: 0.601 ppm Count: 29 Average Difference: -0.030 +/- 0.611 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.398 4.398 4.179 0.219 RESID 2 (A): H 8.375 8.375 8.300 0.075 RESID 3 (F): HA 4.688 4.688 4.453 0.235 RESID 3 (F): H 8.033 8.033 7.516 0.517 RESID 4 (C): HA 4.415 4.415 4.682 -0.267 RESID 4 (C): H 8.130 8.130 8.031 0.099 RESID 5 (N): HA 4.825 4.825 5.042 -0.217 RESID 5 (N): H 8.745 8.745 9.021 -0.276 RESID 6 (L): HA 3.992 3.992 4.519 -0.527 RESID 6 (L): H 8.757 8.757 8.355 0.402 RESID 7 (R): HA 4.057 4.057 4.512 -0.455 RESID 7 (R): H 8.315 8.315 8.797 -0.482 RESID 8 (A): HA 4.123 4.123 3.872 0.251 RESID 8 (A): H 7.903 7.903 7.966 -0.063 RESID 9 (C): HA 4.645 4.645 4.156 0.489 RESID 9 (C): H 8.687 8.687 8.604 0.083 RESID 10 (E): HA 3.825 3.825 4.094 -0.269 RESID 10 (E): H 9.036 9.036 7.947 1.089 RESID 11 (L): HA 4.117 4.117 4.006 0.111 RESID 11 (L): H 8.153 8.153 8.427 -0.274 RESID 12 (S): HA 4.306 4.306 4.446 -0.140 RESID 12 (S): H 8.396 8.396 8.311 0.085 RESID 13 (C): HA 4.500 4.500 4.469 0.031 RESID 13 (C): H 8.318 8.318 7.296 1.022 RESID 14 (R): HA 4.485 4.485 4.230 0.255 RESID 14 (R): H 8.329 8.329 8.840 -0.511 RESID 15 (S): HA 4.397 4.397 4.191 0.206 RESID 15 (S): H 7.731 7.731 8.207 -0.476 RESID 16 (L): HA 4.576 4.576 4.115 0.461 RESID 16 (L): H 7.407 7.407 7.686 -0.279 RESID 17 (G): H 8.175 8.175 7.894 0.281 RESID 18 (L): HA 4.666 4.666 3.930 0.736 RESID 18 (L): H 7.463 7.463 7.614 -0.151 RESID 19 (L): HA 4.317 4.317 4.510 -0.193 RESID 19 (L): H 8.641 8.641 7.783 0.858 RESID 20 (G): H 8.023 8.023 8.631 -0.608 RESID 21 (K): HA 4.391 4.391 4.921 -0.530 RESID 21 (K): H 8.872 8.872 9.132 -0.260 RESID 22 (C): HA 5.297 5.297 4.718 0.579 RESID 22 (C): H 8.234 8.234 8.703 -0.469 RESID 23 (I): HA 4.273 4.273 5.095 -0.822 RESID 23 (I): H 9.047 9.047 8.782 0.265 RESID 24 (G): H 9.017 9.017 9.061 -0.044 RESID 25 (E): HA 4.168 4.168 3.852 0.316 RESID 25 (E): H 8.825 8.825 8.790 0.035 RESID 26 (E): HA 4.545 4.545 4.567 -0.022 RESID 26 (E): H 7.717 7.717 8.287 -0.570 RESID 27 (C): HA 5.037 5.037 4.688 0.349 RESID 27 (C): H 8.707 8.707 7.753 0.954 RESID 28 (K): HA 4.683 4.683 5.315 -0.632 RESID 28 (K): H 9.491 9.491 8.791 0.700 RESID 29 (C): HA 5.702 5.702 4.870 0.832 RESID 29 (C): H 8.538 8.538 9.218 -0.680 RESID 30 (V): HA 4.949 4.949 5.255 -0.306 RESID 30 (V): H 9.518 9.518 8.595 0.923 RESID 31 (P): HA 4.557 4.557 5.158 -0.601 RESID 32 (Y): HA 4.265 4.265 4.839 -0.574 N HA C CA CB H RESID 3 (F): ----- 0.235 ----- ----- ----- 0.517 RESID 4 (C): ----- -0.267 ----- ----- ----- 0.099 RESID 5 (N): ----- -0.217 ----- ----- ----- -0.276 RESID 6 (L): ----- -0.527 ----- ----- ----- 0.402 RESID 7 (R): ----- -0.455 ----- ----- ----- -0.482 RESID 8 (A): ----- 0.251 ----- ----- ----- -0.063 RESID 9 (C): ----- 0.489 ----- ----- ----- 0.083 RESID 10 (E): ----- -0.269 ----- ----- ----- 1.089 RESID 11 (L): ----- 0.111 ----- ----- ----- -0.274 RESID 12 (S): ----- -0.140 ----- ----- ----- 0.085 RESID 13 (C): ----- 0.031 ----- ----- ----- 1.022 RESID 14 (R): ----- 0.255 ----- ----- ----- -0.511 RESID 15 (S): ----- 0.206 ----- ----- ----- -0.476 RESID 16 (L): ----- 0.461 ----- ----- ----- -0.279 RESID 17 (G): ----- ----- ----- ----- ----- 0.281 RESID 18 (L): ----- 0.736 ----- ----- ----- -0.151 RESID 19 (L): ----- -0.193 ----- ----- ----- 0.858 RESID 20 (G): ----- ----- ----- ----- ----- -0.608 RESID 21 (K): ----- -0.530 ----- ----- ----- -0.260 RESID 22 (C): ----- 0.579 ----- ----- ----- -0.469 RESID 23 (I): ----- -0.822 ----- ----- ----- 0.265 RESID 24 (G): ----- ----- ----- ----- ----- -0.044 RESID 25 (E): ----- 0.316 ----- ----- ----- 0.035 RESID 26 (E): ----- -0.022 ----- ----- ----- -0.570 RESID 27 (C): ----- 0.349 ----- ----- ----- 0.954 RESID 28 (K): ----- -0.632 ----- ----- ----- 0.700 RESID 29 (C): ----- 0.832 ----- ----- ----- -0.680 RESID 30 (V): ----- -0.306 ----- ----- ----- 0.923 RESID 31 (P): ----- -0.601 ----- ----- ----- ----- RESID 32 (Y): ----- -0.574 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 34 Average Difference: 0.044 +/- 0.499 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: 0.533 ppm Count: 29 Average Difference: -0.077 +/- 0.537 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.398 4.398 4.172 0.226 RESID 2 (A): H 8.375 8.375 8.737 -0.362 RESID 3 (F): HA 4.688 4.688 4.823 -0.135 RESID 3 (F): H 8.033 8.033 7.631 0.402 RESID 4 (C): HA 4.415 4.415 4.415 0.000 RESID 4 (C): H 8.130 8.130 8.106 0.024 RESID 5 (N): HA 4.825 4.825 4.756 0.069 RESID 5 (N): H 8.745 8.745 8.068 0.677 RESID 6 (L): HA 3.992 3.992 4.485 -0.493 RESID 6 (L): H 8.757 8.757 8.622 0.135 RESID 7 (R): HA 4.057 4.057 4.597 -0.540 RESID 7 (R): H 8.315 8.315 8.654 -0.339 RESID 8 (A): HA 4.123 4.123 4.002 0.121 RESID 8 (A): H 7.903 7.903 8.579 -0.676 RESID 9 (C): HA 4.645 4.645 4.228 0.417 RESID 9 (C): H 8.687 8.687 8.594 0.093 RESID 10 (E): HA 3.825 3.825 4.108 -0.283 RESID 10 (E): H 9.036 9.036 8.227 0.809 RESID 11 (L): HA 4.117 4.117 4.005 0.112 RESID 11 (L): H 8.153 8.153 8.427 -0.274 RESID 12 (S): HA 4.306 4.306 4.554 -0.248 RESID 12 (S): H 8.396 8.396 8.239 0.157 RESID 13 (C): HA 4.500 4.500 4.552 -0.052 RESID 13 (C): H 8.318 8.318 7.574 0.744 RESID 14 (R): HA 4.485 4.485 4.366 0.119 RESID 14 (R): H 8.329 8.329 8.873 -0.544 RESID 15 (S): HA 4.397 4.397 4.055 0.342 RESID 15 (S): H 7.731 7.731 8.354 -0.623 RESID 16 (L): HA 4.576 4.576 4.045 0.531 RESID 16 (L): H 7.407 7.407 7.678 -0.271 RESID 17 (G): H 8.175 8.175 7.721 0.454 RESID 18 (L): HA 4.666 4.666 3.696 0.970 RESID 18 (L): H 7.463 7.463 7.449 0.014 RESID 19 (L): HA 4.317 4.317 4.466 -0.149 RESID 19 (L): H 8.641 8.641 7.961 0.680 RESID 20 (G): H 8.023 8.023 8.715 -0.692 RESID 21 (K): HA 4.391 4.391 4.952 -0.561 RESID 21 (K): H 8.872 8.872 9.407 -0.535 RESID 22 (C): HA 5.297 5.297 4.832 0.465 RESID 22 (C): H 8.234 8.234 8.690 -0.456 RESID 23 (I): HA 4.273 4.273 4.837 -0.564 RESID 23 (I): H 9.047 9.047 8.827 0.220 RESID 24 (G): H 9.017 9.017 8.055 0.962 RESID 25 (E): HA 4.168 4.168 3.923 0.245 RESID 25 (E): H 8.825 8.825 9.011 -0.186 RESID 26 (E): HA 4.545 4.545 3.848 0.697 RESID 26 (E): H 7.717 7.717 8.632 -0.915 RESID 27 (C): HA 5.037 5.037 4.768 0.269 RESID 27 (C): H 8.707 8.707 7.515 1.192 RESID 28 (K): HA 4.683 4.683 4.743 -0.060 RESID 28 (K): H 9.491 9.491 8.718 0.773 RESID 29 (C): HA 5.702 5.702 4.871 0.831 RESID 29 (C): H 8.538 8.538 8.963 -0.425 RESID 30 (V): HA 4.949 4.949 5.187 -0.238 RESID 30 (V): H 9.518 9.518 8.554 0.964 RESID 31 (P): HA 4.557 4.557 5.085 -0.528 RESID 32 (Y): HA 4.265 4.265 4.750 -0.485 N HA C CA CB H RESID 3 (F): ----- -0.135 ----- ----- ----- 0.402 RESID 4 (C): ----- 0.000 ----- ----- ----- 0.024 RESID 5 (N): ----- 0.069 ----- ----- ----- 0.677 RESID 6 (L): ----- -0.493 ----- ----- ----- 0.135 RESID 7 (R): ----- -0.540 ----- ----- ----- -0.339 RESID 8 (A): ----- 0.121 ----- ----- ----- -0.676 RESID 9 (C): ----- 0.417 ----- ----- ----- 0.093 RESID 10 (E): ----- -0.283 ----- ----- ----- 0.809 RESID 11 (L): ----- 0.112 ----- ----- ----- -0.274 RESID 12 (S): ----- -0.248 ----- ----- ----- 0.157 RESID 13 (C): ----- -0.052 ----- ----- ----- 0.744 RESID 14 (R): ----- 0.119 ----- ----- ----- -0.544 RESID 15 (S): ----- 0.342 ----- ----- ----- -0.623 RESID 16 (L): ----- 0.531 ----- ----- ----- -0.271 RESID 17 (G): ----- ----- ----- ----- ----- 0.454 RESID 18 (L): ----- 0.970 ----- ----- ----- 0.014 RESID 19 (L): ----- -0.149 ----- ----- ----- 0.680 RESID 20 (G): ----- ----- ----- ----- ----- -0.692 RESID 21 (K): ----- -0.561 ----- ----- ----- -0.535 RESID 22 (C): ----- 0.465 ----- ----- ----- -0.456 RESID 23 (I): ----- -0.564 ----- ----- ----- 0.220 RESID 24 (G): ----- ----- ----- ----- ----- 0.962 RESID 25 (E): ----- 0.245 ----- ----- ----- -0.186 RESID 26 (E): ----- 0.697 ----- ----- ----- -0.915 RESID 27 (C): ----- 0.269 ----- ----- ----- 1.192 RESID 28 (K): ----- -0.060 ----- ----- ----- 0.773 RESID 29 (C): ----- 0.831 ----- ----- ----- -0.425 RESID 30 (V): ----- -0.238 ----- ----- ----- 0.964 RESID 31 (P): ----- -0.528 ----- ----- ----- ----- RESID 32 (Y): ----- -0.485 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.506 ppm Count: 34 Average Difference: 0.022 +/- 0.514 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: 0.588 ppm Count: 29 Average Difference: -0.069 +/- 0.594 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.398 4.398 3.932 0.466 RESID 2 (A): H 8.375 8.375 8.551 -0.176 RESID 3 (F): HA 4.688 4.688 4.785 -0.097 RESID 3 (F): H 8.033 8.033 8.440 -0.407 RESID 4 (C): HA 4.415 4.415 4.089 0.326 RESID 4 (C): H 8.130 8.130 7.677 0.453 RESID 5 (N): HA 4.825 4.825 4.958 -0.133 RESID 5 (N): H 8.745 8.745 8.334 0.411 RESID 6 (L): HA 3.992 3.992 4.466 -0.474 RESID 6 (L): H 8.757 8.757 8.390 0.367 RESID 7 (R): HA 4.057 4.057 4.671 -0.614 RESID 7 (R): H 8.315 8.315 8.566 -0.251 RESID 8 (A): HA 4.123 4.123 4.001 0.122 RESID 8 (A): H 7.903 7.903 8.550 -0.647 RESID 9 (C): HA 4.645 4.645 4.126 0.519 RESID 9 (C): H 8.687 8.687 8.934 -0.247 RESID 10 (E): HA 3.825 3.825 4.017 -0.192 RESID 10 (E): H 9.036 9.036 8.427 0.609 RESID 11 (L): HA 4.117 4.117 3.935 0.182 RESID 11 (L): H 8.153 8.153 8.348 -0.195 RESID 12 (S): HA 4.306 4.306 4.430 -0.124 RESID 12 (S): H 8.396 8.396 8.224 0.172 RESID 13 (C): HA 4.500 4.500 4.484 0.016 RESID 13 (C): H 8.318 8.318 7.578 0.740 RESID 14 (R): HA 4.485 4.485 4.429 0.056 RESID 14 (R): H 8.329 8.329 8.159 0.170 RESID 15 (S): HA 4.397 4.397 4.158 0.239 RESID 15 (S): H 7.731 7.731 8.690 -0.959 RESID 16 (L): HA 4.576 4.576 4.129 0.447 RESID 16 (L): H 7.407 7.407 8.378 -0.971 RESID 17 (G): H 8.175 8.175 7.859 0.316 RESID 18 (L): HA 4.666 4.666 3.931 0.735 RESID 18 (L): H 7.463 7.463 7.534 -0.071 RESID 19 (L): HA 4.317 4.317 4.701 -0.384 RESID 19 (L): H 8.641 8.641 7.999 0.642 RESID 20 (G): H 8.023 8.023 8.659 -0.636 RESID 21 (K): HA 4.391 4.391 4.809 -0.418 RESID 21 (K): H 8.872 8.872 9.272 -0.400 RESID 22 (C): HA 5.297 5.297 4.797 0.500 RESID 22 (C): H 8.234 8.234 8.518 -0.284 RESID 23 (I): HA 4.273 4.273 4.824 -0.551 RESID 23 (I): H 9.047 9.047 8.813 0.234 RESID 24 (G): H 9.017 9.017 9.080 -0.063 RESID 25 (E): HA 4.168 4.168 3.946 0.222 RESID 25 (E): H 8.825 8.825 8.776 0.049 RESID 26 (E): HA 4.545 4.545 3.710 0.835 RESID 26 (E): H 7.717 7.717 8.734 -1.017 RESID 27 (C): HA 5.037 5.037 4.667 0.370 RESID 27 (C): H 8.707 8.707 7.367 1.340 RESID 28 (K): HA 4.683 4.683 4.934 -0.251 RESID 28 (K): H 9.491 9.491 8.810 0.681 RESID 29 (C): HA 5.702 5.702 4.879 0.823 RESID 29 (C): H 8.538 8.538 8.785 -0.247 RESID 30 (V): HA 4.949 4.949 4.962 -0.013 RESID 30 (V): H 9.518 9.518 8.440 1.078 RESID 31 (P): HA 4.557 4.557 5.073 -0.516 RESID 32 (Y): HA 4.265 4.265 4.770 -0.505 N HA C CA CB H RESID 3 (F): ----- -0.097 ----- ----- ----- -0.407 RESID 4 (C): ----- 0.326 ----- ----- ----- 0.453 RESID 5 (N): ----- -0.133 ----- ----- ----- 0.411 RESID 6 (L): ----- -0.474 ----- ----- ----- 0.367 RESID 7 (R): ----- -0.614 ----- ----- ----- -0.251 RESID 8 (A): ----- 0.122 ----- ----- ----- -0.647 RESID 9 (C): ----- 0.519 ----- ----- ----- -0.247 RESID 10 (E): ----- -0.192 ----- ----- ----- 0.609 RESID 11 (L): ----- 0.182 ----- ----- ----- -0.195 RESID 12 (S): ----- -0.124 ----- ----- ----- 0.172 RESID 13 (C): ----- 0.016 ----- ----- ----- 0.740 RESID 14 (R): ----- 0.056 ----- ----- ----- 0.170 RESID 15 (S): ----- 0.239 ----- ----- ----- -0.959 RESID 16 (L): ----- 0.447 ----- ----- ----- -0.971 RESID 17 (G): ----- ----- ----- ----- ----- 0.316 RESID 18 (L): ----- 0.735 ----- ----- ----- -0.071 RESID 19 (L): ----- -0.384 ----- ----- ----- 0.642 RESID 20 (G): ----- ----- ----- ----- ----- -0.636 RESID 21 (K): ----- -0.418 ----- ----- ----- -0.400 RESID 22 (C): ----- 0.500 ----- ----- ----- -0.284 RESID 23 (I): ----- -0.551 ----- ----- ----- 0.234 RESID 24 (G): ----- ----- ----- ----- ----- -0.063 RESID 25 (E): ----- 0.222 ----- ----- ----- 0.049 RESID 26 (E): ----- 0.835 ----- ----- ----- -1.017 RESID 27 (C): ----- 0.370 ----- ----- ----- 1.340 RESID 28 (K): ----- -0.251 ----- ----- ----- 0.681 RESID 29 (C): ----- 0.823 ----- ----- ----- -0.247 RESID 30 (V): ----- -0.013 ----- ----- ----- 1.078 RESID 31 (P): ----- -0.516 ----- ----- ----- ----- RESID 32 (Y): ----- -0.505 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 34 Average Difference: -0.023 +/- 0.486 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: 0.583 ppm Count: 29 Average Difference: -0.024 +/- 0.593 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.398 4.398 4.111 0.287 RESID 2 (A): H 8.375 8.375 9.191 -0.816 RESID 3 (F): HA 4.688 4.688 4.368 0.320 RESID 3 (F): H 8.033 8.033 7.532 0.501 RESID 4 (C): HA 4.415 4.415 4.505 -0.090 RESID 4 (C): H 8.130 8.130 7.858 0.272 RESID 5 (N): HA 4.825 4.825 4.830 -0.005 RESID 5 (N): H 8.745 8.745 9.079 -0.334 RESID 6 (L): HA 3.992 3.992 4.331 -0.339 RESID 6 (L): H 8.757 8.757 7.839 0.918 RESID 7 (R): HA 4.057 4.057 4.458 -0.401 RESID 7 (R): H 8.315 8.315 8.554 -0.239 RESID 8 (A): HA 4.123 4.123 4.221 -0.098 RESID 8 (A): H 7.903 7.903 8.439 -0.536 RESID 9 (C): HA 4.645 4.645 4.646 -0.002 RESID 9 (C): H 8.687 8.687 7.685 1.002 RESID 10 (E): HA 3.825 3.825 4.104 -0.279 RESID 10 (E): H 9.036 9.036 8.106 0.930 RESID 11 (L): HA 4.117 4.117 4.025 0.092 RESID 11 (L): H 8.153 8.153 8.568 -0.415 RESID 12 (S): HA 4.306 4.306 4.215 0.091 RESID 12 (S): H 8.396 8.396 7.351 1.045 RESID 13 (C): HA 4.500 4.500 4.139 0.361 RESID 13 (C): H 8.318 8.318 8.163 0.155 RESID 14 (R): HA 4.485 4.485 4.204 0.281 RESID 14 (R): H 8.329 8.329 8.772 -0.443 RESID 15 (S): HA 4.397 4.397 4.153 0.244 RESID 15 (S): H 7.731 7.731 7.863 -0.132 RESID 16 (L): HA 4.576 4.576 4.075 0.501 RESID 16 (L): H 7.407 7.407 7.579 -0.172 RESID 17 (G): H 8.175 8.175 7.542 0.633 RESID 18 (L): HA 4.666 4.666 3.741 0.925 RESID 18 (L): H 7.463 7.463 7.391 0.072 RESID 19 (L): HA 4.317 4.317 4.404 -0.087 RESID 19 (L): H 8.641 8.641 7.863 0.778 RESID 20 (G): H 8.023 8.023 8.669 -0.646 RESID 21 (K): HA 4.391 4.391 5.080 -0.689 RESID 21 (K): H 8.872 8.872 9.227 -0.355 RESID 22 (C): HA 5.297 5.297 4.758 0.539 RESID 22 (C): H 8.234 8.234 8.709 -0.475 RESID 23 (I): HA 4.273 4.273 4.858 -0.585 RESID 23 (I): H 9.047 9.047 8.583 0.464 RESID 24 (G): H 9.017 9.017 9.125 -0.108 RESID 25 (E): HA 4.168 4.168 3.971 0.197 RESID 25 (E): H 8.825 8.825 9.097 -0.272 RESID 26 (E): HA 4.545 4.545 3.950 0.595 RESID 26 (E): H 7.717 7.717 8.562 -0.845 RESID 27 (C): HA 5.037 5.037 4.808 0.229 RESID 27 (C): H 8.707 8.707 7.712 0.995 RESID 28 (K): HA 4.683 4.683 4.795 -0.112 RESID 28 (K): H 9.491 9.491 8.863 0.628 RESID 29 (C): HA 5.702 5.702 4.849 0.853 RESID 29 (C): H 8.538 8.538 9.197 -0.659 RESID 30 (V): HA 4.949 4.949 5.273 -0.324 RESID 30 (V): H 9.518 9.518 8.650 0.868 RESID 31 (P): HA 4.557 4.557 5.145 -0.588 RESID 32 (Y): HA 4.265 4.265 4.758 -0.493 N HA C CA CB H RESID 3 (F): ----- 0.320 ----- ----- ----- 0.501 RESID 4 (C): ----- -0.090 ----- ----- ----- 0.272 RESID 5 (N): ----- -0.005 ----- ----- ----- -0.334 RESID 6 (L): ----- -0.339 ----- ----- ----- 0.918 RESID 7 (R): ----- -0.401 ----- ----- ----- -0.239 RESID 8 (A): ----- -0.098 ----- ----- ----- -0.536 RESID 9 (C): ----- -0.002 ----- ----- ----- 1.002 RESID 10 (E): ----- -0.279 ----- ----- ----- 0.930 RESID 11 (L): ----- 0.092 ----- ----- ----- -0.415 RESID 12 (S): ----- 0.091 ----- ----- ----- 1.045 RESID 13 (C): ----- 0.361 ----- ----- ----- 0.155 RESID 14 (R): ----- 0.281 ----- ----- ----- -0.443 RESID 15 (S): ----- 0.244 ----- ----- ----- -0.132 RESID 16 (L): ----- 0.501 ----- ----- ----- -0.172 RESID 17 (G): ----- ----- ----- ----- ----- 0.633 RESID 18 (L): ----- 0.925 ----- ----- ----- 0.072 RESID 19 (L): ----- -0.087 ----- ----- ----- 0.778 RESID 20 (G): ----- ----- ----- ----- ----- -0.646 RESID 21 (K): ----- -0.689 ----- ----- ----- -0.355 RESID 22 (C): ----- 0.539 ----- ----- ----- -0.475 RESID 23 (I): ----- -0.585 ----- ----- ----- 0.464 RESID 24 (G): ----- ----- ----- ----- ----- -0.108 RESID 25 (E): ----- 0.197 ----- ----- ----- -0.272 RESID 26 (E): ----- 0.595 ----- ----- ----- -0.845 RESID 27 (C): ----- 0.229 ----- ----- ----- 0.995 RESID 28 (K): ----- -0.112 ----- ----- ----- 0.628 RESID 29 (C): ----- 0.853 ----- ----- ----- -0.659 RESID 30 (V): ----- -0.324 ----- ----- ----- 0.868 RESID 31 (P): ----- -0.588 ----- ----- ----- ----- RESID 32 (Y): ----- -0.493 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.489 ppm Count: 34 Average Difference: -0.003 +/- 0.497 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: 0.617 ppm Count: 29 Average Difference: -0.097 +/- 0.621 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.398 4.398 4.231 0.167 RESID 2 (A): H 8.375 8.375 8.428 -0.053 RESID 3 (F): HA 4.688 4.688 4.733 -0.045 RESID 3 (F): H 8.033 8.033 8.121 -0.088 RESID 4 (C): HA 4.415 4.415 4.004 0.411 RESID 4 (C): H 8.130 8.130 7.409 0.721 RESID 5 (N): HA 4.825 4.825 4.674 0.151 RESID 5 (N): H 8.745 8.745 8.274 0.471 RESID 6 (L): HA 3.992 3.992 4.426 -0.434 RESID 6 (L): H 8.757 8.757 8.175 0.582 RESID 7 (R): HA 4.057 4.057 4.666 -0.609 RESID 7 (R): H 8.315 8.315 8.598 -0.283 RESID 8 (A): HA 4.123 4.123 3.894 0.229 RESID 8 (A): H 7.903 7.903 8.427 -0.524 RESID 9 (C): HA 4.645 4.645 4.111 0.534 RESID 9 (C): H 8.687 8.687 8.825 -0.138 RESID 10 (E): HA 3.825 3.825 4.027 -0.202 RESID 10 (E): H 9.036 9.036 8.416 0.620 RESID 11 (L): HA 4.117 4.117 4.057 0.060 RESID 11 (L): H 8.153 8.153 8.552 -0.399 RESID 12 (S): HA 4.306 4.306 4.579 -0.273 RESID 12 (S): H 8.396 8.396 7.759 0.637 RESID 13 (C): HA 4.500 4.500 4.387 0.113 RESID 13 (C): H 8.318 8.318 7.190 1.128 RESID 14 (R): HA 4.485 4.485 4.195 0.290 RESID 14 (R): H 8.329 8.329 8.659 -0.330 RESID 15 (S): HA 4.397 4.397 4.345 0.052 RESID 15 (S): H 7.731 7.731 8.405 -0.674 RESID 16 (L): HA 4.576 4.576 4.172 0.404 RESID 16 (L): H 7.407 7.407 7.880 -0.473 RESID 17 (G): H 8.175 8.175 7.830 0.345 RESID 18 (L): HA 4.666 4.666 3.992 0.674 RESID 18 (L): H 7.463 7.463 7.824 -0.361 RESID 19 (L): HA 4.317 4.317 5.032 -0.715 RESID 19 (L): H 8.641 8.641 8.104 0.537 RESID 20 (G): H 8.023 8.023 8.740 -0.717 RESID 21 (K): HA 4.391 4.391 4.799 -0.408 RESID 21 (K): H 8.872 8.872 8.287 0.585 RESID 22 (C): HA 5.297 5.297 4.820 0.477 RESID 22 (C): H 8.234 8.234 8.838 -0.604 RESID 23 (I): HA 4.273 4.273 5.062 -0.789 RESID 23 (I): H 9.047 9.047 8.778 0.269 RESID 24 (G): H 9.017 9.017 8.861 0.156 RESID 25 (E): HA 4.168 4.168 3.943 0.225 RESID 25 (E): H 8.825 8.825 8.838 -0.013 RESID 26 (E): HA 4.545 4.545 3.761 0.784 RESID 26 (E): H 7.717 7.717 8.632 -0.915 RESID 27 (C): HA 5.037 5.037 4.823 0.214 RESID 27 (C): H 8.707 8.707 7.501 1.206 RESID 28 (K): HA 4.683 4.683 5.163 -0.480 RESID 28 (K): H 9.491 9.491 8.716 0.775 RESID 29 (C): HA 5.702 5.702 4.954 0.748 RESID 29 (C): H 8.538 8.538 9.041 -0.503 RESID 30 (V): HA 4.949 4.949 5.130 -0.181 RESID 30 (V): H 9.518 9.518 8.570 0.948 RESID 31 (P): HA 4.557 4.557 5.146 -0.589 RESID 32 (Y): HA 4.265 4.265 4.804 -0.539 N HA C CA CB H RESID 3 (F): ----- -0.045 ----- ----- ----- -0.088 RESID 4 (C): ----- 0.411 ----- ----- ----- 0.721 RESID 5 (N): ----- 0.151 ----- ----- ----- 0.471 RESID 6 (L): ----- -0.434 ----- ----- ----- 0.582 RESID 7 (R): ----- -0.609 ----- ----- ----- -0.283 RESID 8 (A): ----- 0.229 ----- ----- ----- -0.524 RESID 9 (C): ----- 0.534 ----- ----- ----- -0.138 RESID 10 (E): ----- -0.202 ----- ----- ----- 0.620 RESID 11 (L): ----- 0.060 ----- ----- ----- -0.399 RESID 12 (S): ----- -0.273 ----- ----- ----- 0.637 RESID 13 (C): ----- 0.113 ----- ----- ----- 1.128 RESID 14 (R): ----- 0.290 ----- ----- ----- -0.330 RESID 15 (S): ----- 0.052 ----- ----- ----- -0.674 RESID 16 (L): ----- 0.404 ----- ----- ----- -0.473 RESID 17 (G): ----- ----- ----- ----- ----- 0.345 RESID 18 (L): ----- 0.674 ----- ----- ----- -0.361 RESID 19 (L): ----- -0.715 ----- ----- ----- 0.537 RESID 20 (G): ----- ----- ----- ----- ----- -0.717 RESID 21 (K): ----- -0.408 ----- ----- ----- 0.585 RESID 22 (C): ----- 0.477 ----- ----- ----- -0.604 RESID 23 (I): ----- -0.789 ----- ----- ----- 0.269 RESID 24 (G): ----- ----- ----- ----- ----- 0.156 RESID 25 (E): ----- 0.225 ----- ----- ----- -0.013 RESID 26 (E): ----- 0.784 ----- ----- ----- -0.915 RESID 27 (C): ----- 0.214 ----- ----- ----- 1.206 RESID 28 (K): ----- -0.480 ----- ----- ----- 0.775 RESID 29 (C): ----- 0.748 ----- ----- ----- -0.503 RESID 30 (V): ----- -0.181 ----- ----- ----- 0.948 RESID 31 (P): ----- -0.589 ----- ----- ----- ----- RESID 32 (Y): ----- -0.539 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.508 ppm Count: 34 Average Difference: 0.047 +/- 0.513 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: 0.598 ppm Count: 29 Average Difference: -0.100 +/- 0.600 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.398 4.398 4.030 0.368 RESID 2 (A): H 8.375 8.375 8.759 -0.384 RESID 3 (F): HA 4.688 4.688 4.759 -0.071 RESID 3 (F): H 8.033 8.033 7.723 0.310 RESID 4 (C): HA 4.415 4.415 4.729 -0.314 RESID 4 (C): H 8.130 8.130 8.256 -0.126 RESID 5 (N): HA 4.825 4.825 4.605 0.220 RESID 5 (N): H 8.745 8.745 7.327 1.418 RESID 6 (L): HA 3.992 3.992 4.344 -0.352 RESID 6 (L): H 8.757 8.757 7.970 0.787 RESID 7 (R): HA 4.057 4.057 4.511 -0.454 RESID 7 (R): H 8.315 8.315 8.673 -0.358 RESID 8 (A): HA 4.123 4.123 4.294 -0.171 RESID 8 (A): H 7.903 7.903 8.461 -0.558 RESID 9 (C): HA 4.645 4.645 4.637 0.008 RESID 9 (C): H 8.687 8.687 8.178 0.509 RESID 10 (E): HA 3.825 3.825 3.929 -0.104 RESID 10 (E): H 9.036 9.036 8.051 0.985 RESID 11 (L): HA 4.117 4.117 3.966 0.151 RESID 11 (L): H 8.153 8.153 8.595 -0.442 RESID 12 (S): HA 4.306 4.306 4.127 0.179 RESID 12 (S): H 8.396 8.396 7.383 1.013 RESID 13 (C): HA 4.500 4.500 4.264 0.236 RESID 13 (C): H 8.318 8.318 7.848 0.470 RESID 14 (R): HA 4.485 4.485 4.391 0.094 RESID 14 (R): H 8.329 8.329 8.462 -0.133 RESID 15 (S): HA 4.397 4.397 4.221 0.176 RESID 15 (S): H 7.731 7.731 8.126 -0.395 RESID 16 (L): HA 4.576 4.576 4.142 0.434 RESID 16 (L): H 7.407 7.407 7.879 -0.472 RESID 17 (G): H 8.175 8.175 7.686 0.489 RESID 18 (L): HA 4.666 4.666 3.972 0.694 RESID 18 (L): H 7.463 7.463 8.079 -0.616 RESID 19 (L): HA 4.317 4.317 4.897 -0.580 RESID 19 (L): H 8.641 8.641 8.038 0.603 RESID 20 (G): H 8.023 8.023 8.853 -0.830 RESID 21 (K): HA 4.391 4.391 4.730 -0.339 RESID 21 (K): H 8.872 8.872 8.310 0.562 RESID 22 (C): HA 5.297 5.297 4.919 0.378 RESID 22 (C): H 8.234 8.234 8.680 -0.446 RESID 23 (I): HA 4.273 4.273 4.538 -0.265 RESID 23 (I): H 9.047 9.047 8.770 0.277 RESID 24 (G): H 9.017 9.017 8.904 0.113 RESID 25 (E): HA 4.168 4.168 4.066 0.102 RESID 25 (E): H 8.825 8.825 8.891 -0.066 RESID 26 (E): HA 4.545 4.545 3.619 0.926 RESID 26 (E): H 7.717 7.717 8.753 -1.036 RESID 27 (C): HA 5.037 5.037 4.637 0.400 RESID 27 (C): H 8.707 8.707 7.568 1.139 RESID 28 (K): HA 4.683 4.683 4.831 -0.148 RESID 28 (K): H 9.491 9.491 8.796 0.695 RESID 29 (C): HA 5.702 5.702 4.875 0.827 RESID 29 (C): H 8.538 8.538 8.943 -0.405 RESID 30 (V): HA 4.949 4.949 5.161 -0.212 RESID 30 (V): H 9.518 9.518 8.427 1.091 RESID 31 (P): HA 4.557 4.557 5.096 -0.539 RESID 32 (Y): HA 4.265 4.265 4.686 -0.420 N HA C CA CB H RESID 3 (F): ----- -0.071 ----- ----- ----- 0.310 RESID 4 (C): ----- -0.314 ----- ----- ----- -0.126 RESID 5 (N): ----- 0.220 ----- ----- ----- 1.418 RESID 6 (L): ----- -0.352 ----- ----- ----- 0.787 RESID 7 (R): ----- -0.454 ----- ----- ----- -0.358 RESID 8 (A): ----- -0.171 ----- ----- ----- -0.558 RESID 9 (C): ----- 0.008 ----- ----- ----- 0.509 RESID 10 (E): ----- -0.104 ----- ----- ----- 0.985 RESID 11 (L): ----- 0.151 ----- ----- ----- -0.442 RESID 12 (S): ----- 0.179 ----- ----- ----- 1.013 RESID 13 (C): ----- 0.236 ----- ----- ----- 0.470 RESID 14 (R): ----- 0.094 ----- ----- ----- -0.133 RESID 15 (S): ----- 0.176 ----- ----- ----- -0.395 RESID 16 (L): ----- 0.434 ----- ----- ----- -0.472 RESID 17 (G): ----- ----- ----- ----- ----- 0.489 RESID 18 (L): ----- 0.694 ----- ----- ----- -0.616 RESID 19 (L): ----- -0.580 ----- ----- ----- 0.603 RESID 20 (G): ----- ----- ----- ----- ----- -0.830 RESID 21 (K): ----- -0.339 ----- ----- ----- 0.562 RESID 22 (C): ----- 0.378 ----- ----- ----- -0.446 RESID 23 (I): ----- -0.265 ----- ----- ----- 0.277 RESID 24 (G): ----- ----- ----- ----- ----- 0.113 RESID 25 (E): ----- 0.102 ----- ----- ----- -0.066 RESID 26 (E): ----- 0.926 ----- ----- ----- -1.036 RESID 27 (C): ----- 0.400 ----- ----- ----- 1.139 RESID 28 (K): ----- -0.148 ----- ----- ----- 0.695 RESID 29 (C): ----- 0.827 ----- ----- ----- -0.405 RESID 30 (V): ----- -0.212 ----- ----- ----- 1.091 RESID 31 (P): ----- -0.539 ----- ----- ----- ----- RESID 32 (Y): ----- -0.420 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.470 ppm Count: 34 Average Difference: 0.020 +/- 0.476 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: 0.667 ppm Count: 29 Average Difference: -0.145 +/- 0.662 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.398 4.398 3.937 0.461 RESID 2 (A): H 8.375 8.375 8.535 -0.160 RESID 3 (F): HA 4.688 4.688 4.628 0.060 RESID 3 (F): H 8.033 8.033 8.368 -0.335 RESID 4 (C): HA 4.415 4.415 4.651 -0.236 RESID 4 (C): H 8.130 8.130 8.256 -0.126 RESID 5 (N): HA 4.825 4.825 4.639 0.186 RESID 5 (N): H 8.745 8.745 7.829 0.916 RESID 6 (L): HA 3.992 3.992 4.620 -0.628 RESID 6 (L): H 8.757 8.757 8.160 0.597 RESID 7 (R): HA 4.057 4.057 4.646 -0.589 RESID 7 (R): H 8.315 8.315 8.364 -0.049 RESID 8 (A): HA 4.123 4.123 3.950 0.173 RESID 8 (A): H 7.903 7.903 8.261 -0.358 RESID 9 (C): HA 4.645 4.645 4.215 0.430 RESID 9 (C): H 8.687 8.687 8.969 -0.282 RESID 10 (E): HA 3.825 3.825 4.113 -0.288 RESID 10 (E): H 9.036 9.036 8.467 0.569 RESID 11 (L): HA 4.117 4.117 3.990 0.127 RESID 11 (L): H 8.153 8.153 8.434 -0.281 RESID 12 (S): HA 4.306 4.306 4.439 -0.133 RESID 12 (S): H 8.396 8.396 7.882 0.514 RESID 13 (C): HA 4.500 4.500 4.500 -0.000 RESID 13 (C): H 8.318 8.318 7.609 0.709 RESID 14 (R): HA 4.485 4.485 4.380 0.105 RESID 14 (R): H 8.329 8.329 8.308 0.021 RESID 15 (S): HA 4.397 4.397 4.166 0.231 RESID 15 (S): H 7.731 7.731 8.626 -0.895 RESID 16 (L): HA 4.576 4.576 4.111 0.465 RESID 16 (L): H 7.407 7.407 8.289 -0.882 RESID 17 (G): H 8.175 8.175 7.828 0.347 RESID 18 (L): HA 4.666 4.666 3.934 0.732 RESID 18 (L): H 7.463 7.463 7.693 -0.230 RESID 19 (L): HA 4.317 4.317 4.949 -0.632 RESID 19 (L): H 8.641 8.641 8.248 0.393 RESID 20 (G): H 8.023 8.023 8.729 -0.706 RESID 21 (K): HA 4.391 4.391 4.947 -0.556 RESID 21 (K): H 8.872 8.872 9.068 -0.196 RESID 22 (C): HA 5.297 5.297 4.743 0.554 RESID 22 (C): H 8.234 8.234 8.670 -0.436 RESID 23 (I): HA 4.273 4.273 4.800 -0.527 RESID 23 (I): H 9.047 9.047 8.471 0.576 RESID 24 (G): H 9.017 9.017 8.976 0.041 RESID 25 (E): HA 4.168 4.168 4.037 0.131 RESID 25 (E): H 8.825 8.825 8.799 0.026 RESID 26 (E): HA 4.545 4.545 3.524 1.021 RESID 26 (E): H 7.717 7.717 8.579 -0.862 RESID 27 (C): HA 5.037 5.037 4.604 0.433 RESID 27 (C): H 8.707 8.707 7.546 1.161 RESID 28 (K): HA 4.683 4.683 4.583 0.100 RESID 28 (K): H 9.491 9.491 8.747 0.744 RESID 29 (C): HA 5.702 5.702 4.860 0.842 RESID 29 (C): H 8.538 8.538 9.063 -0.525 RESID 30 (V): HA 4.949 4.949 5.177 -0.228 RESID 30 (V): H 9.518 9.518 8.576 0.942 RESID 31 (P): HA 4.557 4.557 5.108 -0.551 RESID 32 (Y): HA 4.265 4.265 4.757 -0.492 N HA C CA CB H RESID 3 (F): ----- 0.060 ----- ----- ----- -0.335 RESID 4 (C): ----- -0.236 ----- ----- ----- -0.126 RESID 5 (N): ----- 0.186 ----- ----- ----- 0.916 RESID 6 (L): ----- -0.628 ----- ----- ----- 0.597 RESID 7 (R): ----- -0.589 ----- ----- ----- -0.049 RESID 8 (A): ----- 0.173 ----- ----- ----- -0.358 RESID 9 (C): ----- 0.430 ----- ----- ----- -0.282 RESID 10 (E): ----- -0.288 ----- ----- ----- 0.569 RESID 11 (L): ----- 0.127 ----- ----- ----- -0.281 RESID 12 (S): ----- -0.133 ----- ----- ----- 0.514 RESID 13 (C): ----- -0.000 ----- ----- ----- 0.709 RESID 14 (R): ----- 0.105 ----- ----- ----- 0.021 RESID 15 (S): ----- 0.231 ----- ----- ----- -0.895 RESID 16 (L): ----- 0.465 ----- ----- ----- -0.882 RESID 17 (G): ----- ----- ----- ----- ----- 0.347 RESID 18 (L): ----- 0.732 ----- ----- ----- -0.230 RESID 19 (L): ----- -0.632 ----- ----- ----- 0.393 RESID 20 (G): ----- ----- ----- ----- ----- -0.706 RESID 21 (K): ----- -0.556 ----- ----- ----- -0.196 RESID 22 (C): ----- 0.554 ----- ----- ----- -0.436 RESID 23 (I): ----- -0.527 ----- ----- ----- 0.576 RESID 24 (G): ----- ----- ----- ----- ----- 0.041 RESID 25 (E): ----- 0.131 ----- ----- ----- 0.026 RESID 26 (E): ----- 1.021 ----- ----- ----- -0.862 RESID 27 (C): ----- 0.433 ----- ----- ----- 1.161 RESID 28 (K): ----- 0.100 ----- ----- ----- 0.744 RESID 29 (C): ----- 0.842 ----- ----- ----- -0.525 RESID 30 (V): ----- -0.228 ----- ----- ----- 0.942 RESID 31 (P): ----- -0.551 ----- ----- ----- ----- RESID 32 (Y): ----- -0.492 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.511 ppm Count: 34 Average Difference: -0.004 +/- 0.519 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: 0.573 ppm Count: 29 Average Difference: -0.043 +/- 0.581 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.398 4.398 4.147 0.251 RESID 2 (A): H 8.375 8.375 8.068 0.307 RESID 3 (F): HA 4.688 4.688 4.222 0.466 RESID 3 (F): H 8.033 8.033 8.936 -0.903 RESID 4 (C): HA 4.415 4.415 4.648 -0.233 RESID 4 (C): H 8.130 8.130 7.874 0.256 RESID 5 (N): HA 4.825 4.825 4.885 -0.060 RESID 5 (N): H 8.745 8.745 7.534 1.211 RESID 6 (L): HA 3.992 3.992 4.281 -0.289 RESID 6 (L): H 8.757 8.757 8.371 0.386 RESID 7 (R): HA 4.057 4.057 4.404 -0.347 RESID 7 (R): H 8.315 8.315 8.476 -0.161 RESID 8 (A): HA 4.123 4.123 4.149 -0.026 RESID 8 (A): H 7.903 7.903 8.149 -0.246 RESID 9 (C): HA 4.645 4.645 4.637 0.008 RESID 9 (C): H 8.687 8.687 7.997 0.690 RESID 10 (E): HA 3.825 3.825 4.174 -0.349 RESID 10 (E): H 9.036 9.036 8.013 1.023 RESID 11 (L): HA 4.117 4.117 4.008 0.109 RESID 11 (L): H 8.153 8.153 8.444 -0.291 RESID 12 (S): HA 4.306 4.306 4.258 0.048 RESID 12 (S): H 8.396 8.396 7.958 0.438 RESID 13 (C): HA 4.500 4.500 4.208 0.292 RESID 13 (C): H 8.318 8.318 7.781 0.537 RESID 14 (R): HA 4.485 4.485 4.264 0.221 RESID 14 (R): H 8.329 8.329 8.639 -0.310 RESID 15 (S): HA 4.397 4.397 4.381 0.016 RESID 15 (S): H 7.731 7.731 7.922 -0.191 RESID 16 (L): HA 4.576 4.576 4.087 0.489 RESID 16 (L): H 7.407 7.407 7.669 -0.262 RESID 17 (G): H 8.175 8.175 7.668 0.507 RESID 18 (L): HA 4.666 4.666 3.938 0.728 RESID 18 (L): H 7.463 7.463 7.613 -0.150 RESID 19 (L): HA 4.317 4.317 4.970 -0.653 RESID 19 (L): H 8.641 8.641 8.131 0.510 RESID 20 (G): H 8.023 8.023 8.984 -0.961 RESID 21 (K): HA 4.391 4.391 4.939 -0.548 RESID 21 (K): H 8.872 8.872 8.242 0.630 RESID 22 (C): HA 5.297 5.297 4.940 0.357 RESID 22 (C): H 8.234 8.234 9.098 -0.864 RESID 23 (I): HA 4.273 4.273 5.012 -0.739 RESID 23 (I): H 9.047 9.047 8.905 0.142 RESID 24 (G): H 9.017 9.017 9.138 -0.121 RESID 25 (E): HA 4.168 4.168 3.980 0.188 RESID 25 (E): H 8.825 8.825 8.761 0.064 RESID 26 (E): HA 4.545 4.545 3.786 0.759 RESID 26 (E): H 7.717 7.717 8.171 -0.454 RESID 27 (C): HA 5.037 5.037 4.728 0.309 RESID 27 (C): H 8.707 8.707 7.820 0.887 RESID 28 (K): HA 4.683 4.683 4.774 -0.091 RESID 28 (K): H 9.491 9.491 8.682 0.809 RESID 29 (C): HA 5.702 5.702 4.919 0.783 RESID 29 (C): H 8.538 8.538 9.144 -0.606 RESID 30 (V): HA 4.949 4.949 5.364 -0.415 RESID 30 (V): H 9.518 9.518 8.668 0.850 RESID 31 (P): HA 4.557 4.557 5.161 -0.604 RESID 32 (Y): HA 4.265 4.265 4.773 -0.508 N HA C CA CB H RESID 3 (F): ----- 0.466 ----- ----- ----- -0.903 RESID 4 (C): ----- -0.233 ----- ----- ----- 0.256 RESID 5 (N): ----- -0.060 ----- ----- ----- 1.211 RESID 6 (L): ----- -0.289 ----- ----- ----- 0.386 RESID 7 (R): ----- -0.347 ----- ----- ----- -0.161 RESID 8 (A): ----- -0.026 ----- ----- ----- -0.246 RESID 9 (C): ----- 0.008 ----- ----- ----- 0.690 RESID 10 (E): ----- -0.349 ----- ----- ----- 1.023 RESID 11 (L): ----- 0.109 ----- ----- ----- -0.291 RESID 12 (S): ----- 0.048 ----- ----- ----- 0.438 RESID 13 (C): ----- 0.292 ----- ----- ----- 0.537 RESID 14 (R): ----- 0.221 ----- ----- ----- -0.310 RESID 15 (S): ----- 0.016 ----- ----- ----- -0.191 RESID 16 (L): ----- 0.489 ----- ----- ----- -0.262 RESID 17 (G): ----- ----- ----- ----- ----- 0.507 RESID 18 (L): ----- 0.728 ----- ----- ----- -0.150 RESID 19 (L): ----- -0.653 ----- ----- ----- 0.510 RESID 20 (G): ----- ----- ----- ----- ----- -0.961 RESID 21 (K): ----- -0.548 ----- ----- ----- 0.630 RESID 22 (C): ----- 0.357 ----- ----- ----- -0.864 RESID 23 (I): ----- -0.739 ----- ----- ----- 0.142 RESID 24 (G): ----- ----- ----- ----- ----- -0.121 RESID 25 (E): ----- 0.188 ----- ----- ----- 0.064 RESID 26 (E): ----- 0.759 ----- ----- ----- -0.454 RESID 27 (C): ----- 0.309 ----- ----- ----- 0.887 RESID 28 (K): ----- -0.091 ----- ----- ----- 0.809 RESID 29 (C): ----- 0.783 ----- ----- ----- -0.606 RESID 30 (V): ----- -0.415 ----- ----- ----- 0.850 RESID 31 (P): ----- -0.604 ----- ----- ----- ----- RESID 32 (Y): ----- -0.508 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.483 ppm Count: 34 Average Difference: 0.019 +/- 0.490 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: 0.597 ppm Count: 29 Average Difference: -0.128 +/- 0.594 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.398 4.398 4.459 -0.061 RESID 2 (A): H 8.375 8.375 8.649 -0.274 RESID 3 (F): HA 4.688 4.688 4.627 0.061 RESID 3 (F): H 8.033 8.033 8.017 0.016 RESID 4 (C): HA 4.415 4.415 4.678 -0.263 RESID 4 (C): H 8.130 8.130 8.233 -0.103 RESID 5 (N): HA 4.825 4.825 5.007 -0.182 RESID 5 (N): H 8.745 8.745 8.821 -0.076 RESID 6 (L): HA 3.992 3.992 4.627 -0.635 RESID 6 (L): H 8.757 8.757 8.385 0.372 RESID 7 (R): HA 4.057 4.057 4.491 -0.434 RESID 7 (R): H 8.315 8.315 8.730 -0.415 RESID 8 (A): HA 4.123 4.123 4.210 -0.087 RESID 8 (A): H 7.903 7.903 8.401 -0.498 RESID 9 (C): HA 4.645 4.645 4.631 0.014 RESID 9 (C): H 8.687 8.687 7.695 0.992 RESID 10 (E): HA 3.825 3.825 4.112 -0.287 RESID 10 (E): H 9.036 9.036 8.033 1.003 RESID 11 (L): HA 4.117 4.117 3.970 0.147 RESID 11 (L): H 8.153 8.153 8.449 -0.296 RESID 12 (S): HA 4.306 4.306 4.252 0.054 RESID 12 (S): H 8.396 8.396 8.240 0.156 RESID 13 (C): HA 4.500 4.500 4.242 0.258 RESID 13 (C): H 8.318 8.318 7.487 0.831 RESID 14 (R): HA 4.485 4.485 4.292 0.193 RESID 14 (R): H 8.329 8.329 8.797 -0.468 RESID 15 (S): HA 4.397 4.397 4.161 0.236 RESID 15 (S): H 7.731 7.731 8.422 -0.691 RESID 16 (L): HA 4.576 4.576 4.147 0.429 RESID 16 (L): H 7.407 7.407 7.662 -0.255 RESID 17 (G): H 8.175 8.175 7.580 0.595 RESID 18 (L): HA 4.666 4.666 4.003 0.663 RESID 18 (L): H 7.463 7.463 7.811 -0.348 RESID 19 (L): HA 4.317 4.317 4.755 -0.438 RESID 19 (L): H 8.641 8.641 7.909 0.732 RESID 20 (G): H 8.023 8.023 8.720 -0.697 RESID 21 (K): HA 4.391 4.391 4.833 -0.442 RESID 21 (K): H 8.872 8.872 9.277 -0.405 RESID 22 (C): HA 5.297 5.297 4.773 0.524 RESID 22 (C): H 8.234 8.234 8.868 -0.634 RESID 23 (I): HA 4.273 4.273 5.064 -0.791 RESID 23 (I): H 9.047 9.047 8.587 0.460 RESID 24 (G): H 9.017 9.017 9.197 -0.180 RESID 25 (E): HA 4.168 4.168 3.956 0.212 RESID 25 (E): H 8.825 8.825 8.986 -0.161 RESID 26 (E): HA 4.545 4.545 3.766 0.779 RESID 26 (E): H 7.717 7.717 8.559 -0.842 RESID 27 (C): HA 5.037 5.037 4.746 0.291 RESID 27 (C): H 8.707 8.707 7.562 1.145 RESID 28 (K): HA 4.683 4.683 5.053 -0.370 RESID 28 (K): H 9.491 9.491 8.687 0.804 RESID 29 (C): HA 5.702 5.702 4.876 0.826 RESID 29 (C): H 8.538 8.538 9.133 -0.595 RESID 30 (V): HA 4.949 4.949 5.172 -0.223 RESID 30 (V): H 9.518 9.518 8.585 0.933 RESID 31 (P): HA 4.557 4.557 5.141 -0.584 RESID 32 (Y): HA 4.265 4.265 4.820 -0.555 N HA C CA CB H RESID 3 (F): ----- 0.061 ----- ----- ----- 0.016 RESID 4 (C): ----- -0.263 ----- ----- ----- -0.103 RESID 5 (N): ----- -0.182 ----- ----- ----- -0.076 RESID 6 (L): ----- -0.635 ----- ----- ----- 0.372 RESID 7 (R): ----- -0.434 ----- ----- ----- -0.415 RESID 8 (A): ----- -0.087 ----- ----- ----- -0.498 RESID 9 (C): ----- 0.014 ----- ----- ----- 0.992 RESID 10 (E): ----- -0.287 ----- ----- ----- 1.003 RESID 11 (L): ----- 0.147 ----- ----- ----- -0.296 RESID 12 (S): ----- 0.054 ----- ----- ----- 0.156 RESID 13 (C): ----- 0.258 ----- ----- ----- 0.831 RESID 14 (R): ----- 0.193 ----- ----- ----- -0.468 RESID 15 (S): ----- 0.236 ----- ----- ----- -0.691 RESID 16 (L): ----- 0.429 ----- ----- ----- -0.255 RESID 17 (G): ----- ----- ----- ----- ----- 0.595 RESID 18 (L): ----- 0.663 ----- ----- ----- -0.348 RESID 19 (L): ----- -0.438 ----- ----- ----- 0.732 RESID 20 (G): ----- ----- ----- ----- ----- -0.697 RESID 21 (K): ----- -0.442 ----- ----- ----- -0.405 RESID 22 (C): ----- 0.524 ----- ----- ----- -0.634 RESID 23 (I): ----- -0.791 ----- ----- ----- 0.460 RESID 24 (G): ----- ----- ----- ----- ----- -0.180 RESID 25 (E): ----- 0.212 ----- ----- ----- -0.161 RESID 26 (E): ----- 0.779 ----- ----- ----- -0.842 RESID 27 (C): ----- 0.291 ----- ----- ----- 1.145 RESID 28 (K): ----- -0.370 ----- ----- ----- 0.804 RESID 29 (C): ----- 0.826 ----- ----- ----- -0.595 RESID 30 (V): ----- -0.223 ----- ----- ----- 0.933 RESID 31 (P): ----- -0.584 ----- ----- ----- ----- RESID 32 (Y): ----- -0.555 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.487 ppm Count: 34 Average Difference: 0.067 +/- 0.490 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: 0.600 ppm Count: 29 Average Difference: -0.038 +/- 0.609 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.398 4.398 4.484 -0.086 RESID 2 (A): H 8.375 8.375 9.088 -0.713 RESID 3 (F): HA 4.688 4.688 4.831 -0.143 RESID 3 (F): H 8.033 8.033 8.143 -0.111 RESID 4 (C): HA 4.415 4.415 4.799 -0.384 RESID 4 (C): H 8.130 8.130 8.303 -0.173 RESID 5 (N): HA 4.825 4.825 5.116 -0.291 RESID 5 (N): H 8.745 8.745 8.656 0.089 RESID 6 (L): HA 3.992 3.992 4.648 -0.656 RESID 6 (L): H 8.757 8.757 8.238 0.519 RESID 7 (R): HA 4.057 4.057 4.666 -0.609 RESID 7 (R): H 8.315 8.315 8.329 -0.014 RESID 8 (A): HA 4.123 4.123 4.019 0.104 RESID 8 (A): H 7.903 7.903 8.468 -0.565 RESID 9 (C): HA 4.645 4.645 4.362 0.283 RESID 9 (C): H 8.687 8.687 8.844 -0.157 RESID 10 (E): HA 3.825 3.825 4.391 -0.566 RESID 10 (E): H 9.036 9.036 7.506 1.530 RESID 11 (L): HA 4.117 4.117 3.917 0.200 RESID 11 (L): H 8.153 8.153 8.482 -0.329 RESID 12 (S): HA 4.306 4.306 4.478 -0.172 RESID 12 (S): H 8.396 8.396 7.826 0.570 RESID 13 (C): HA 4.500 4.500 4.342 0.158 RESID 13 (C): H 8.318 8.318 7.416 0.902 RESID 14 (R): HA 4.485 4.485 4.407 0.078 RESID 14 (R): H 8.329 8.329 8.558 -0.229 RESID 15 (S): HA 4.397 4.397 4.201 0.196 RESID 15 (S): H 7.731 7.731 8.407 -0.676 RESID 16 (L): HA 4.576 4.576 4.131 0.445 RESID 16 (L): H 7.407 7.407 8.029 -0.622 RESID 17 (G): H 8.175 8.175 7.926 0.249 RESID 18 (L): HA 4.666 4.666 4.033 0.633 RESID 18 (L): H 7.463 7.463 7.740 -0.277 RESID 19 (L): HA 4.317 4.317 4.478 -0.161 RESID 19 (L): H 8.641 8.641 7.903 0.738 RESID 20 (G): H 8.023 8.023 8.293 -0.270 RESID 21 (K): HA 4.391 4.391 4.889 -0.498 RESID 21 (K): H 8.872 8.872 9.251 -0.379 RESID 22 (C): HA 5.297 5.297 4.842 0.455 RESID 22 (C): H 8.234 8.234 8.901 -0.667 RESID 23 (I): HA 4.273 4.273 4.569 -0.296 RESID 23 (I): H 9.047 9.047 8.589 0.458 RESID 24 (G): H 9.017 9.017 9.097 -0.080 RESID 25 (E): HA 4.168 4.168 3.965 0.203 RESID 25 (E): H 8.825 8.825 8.874 -0.049 RESID 26 (E): HA 4.545 4.545 3.702 0.843 RESID 26 (E): H 7.717 7.717 8.645 -0.928 RESID 27 (C): HA 5.037 5.037 4.623 0.414 RESID 27 (C): H 8.707 8.707 7.413 1.294 RESID 28 (K): HA 4.683 4.683 4.709 -0.026 RESID 28 (K): H 9.491 9.491 8.802 0.689 RESID 29 (C): HA 5.702 5.702 4.891 0.811 RESID 29 (C): H 8.538 8.538 9.047 -0.509 RESID 30 (V): HA 4.949 4.949 5.081 -0.132 RESID 30 (V): H 9.518 9.518 8.512 1.006 RESID 31 (P): HA 4.557 4.557 5.042 -0.485 RESID 32 (Y): HA 4.265 4.265 4.714 -0.449 N HA C CA CB H RESID 3 (F): ----- -0.143 ----- ----- ----- -0.111 RESID 4 (C): ----- -0.384 ----- ----- ----- -0.173 RESID 5 (N): ----- -0.291 ----- ----- ----- 0.089 RESID 6 (L): ----- -0.656 ----- ----- ----- 0.519 RESID 7 (R): ----- -0.609 ----- ----- ----- -0.014 RESID 8 (A): ----- 0.104 ----- ----- ----- -0.565 RESID 9 (C): ----- 0.283 ----- ----- ----- -0.157 RESID 10 (E): ----- -0.566 ----- ----- ----- 1.530 RESID 11 (L): ----- 0.200 ----- ----- ----- -0.329 RESID 12 (S): ----- -0.172 ----- ----- ----- 0.570 RESID 13 (C): ----- 0.158 ----- ----- ----- 0.902 RESID 14 (R): ----- 0.078 ----- ----- ----- -0.229 RESID 15 (S): ----- 0.196 ----- ----- ----- -0.676 RESID 16 (L): ----- 0.445 ----- ----- ----- -0.622 RESID 17 (G): ----- ----- ----- ----- ----- 0.249 RESID 18 (L): ----- 0.633 ----- ----- ----- -0.277 RESID 19 (L): ----- -0.161 ----- ----- ----- 0.738 RESID 20 (G): ----- ----- ----- ----- ----- -0.270 RESID 21 (K): ----- -0.498 ----- ----- ----- -0.379 RESID 22 (C): ----- 0.455 ----- ----- ----- -0.667 RESID 23 (I): ----- -0.296 ----- ----- ----- 0.458 RESID 24 (G): ----- ----- ----- ----- ----- -0.080 RESID 25 (E): ----- 0.203 ----- ----- ----- -0.049 RESID 26 (E): ----- 0.843 ----- ----- ----- -0.928 RESID 27 (C): ----- 0.414 ----- ----- ----- 1.294 RESID 28 (K): ----- -0.026 ----- ----- ----- 0.689 RESID 29 (C): ----- 0.811 ----- ----- ----- -0.509 RESID 30 (V): ----- -0.132 ----- ----- ----- 1.006 RESID 31 (P): ----- -0.485 ----- ----- ----- ----- RESID 32 (Y): ----- -0.449 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.469 ppm Count: 34 Average Difference: 0.017 +/- 0.476 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: 0.630 ppm Count: 29 Average Difference: -0.045 +/- 0.639 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.398 4.398 4.271 0.127 RESID 2 (A): H 8.375 8.375 8.868 -0.493 RESID 3 (F): HA 4.688 4.688 4.601 0.087 RESID 3 (F): H 8.033 8.033 7.390 0.643 RESID 4 (C): HA 4.415 4.415 4.619 -0.204 RESID 4 (C): H 8.130 8.130 8.053 0.077 RESID 5 (N): HA 4.825 4.825 4.788 0.037 RESID 5 (N): H 8.745 8.745 9.130 -0.385 RESID 6 (L): HA 3.992 3.992 4.460 -0.468 RESID 6 (L): H 8.757 8.757 7.923 0.834 RESID 7 (R): HA 4.057 4.057 4.644 -0.587 RESID 7 (R): H 8.315 8.315 8.399 -0.084 RESID 8 (A): HA 4.123 4.123 4.010 0.113 RESID 8 (A): H 7.903 7.903 8.287 -0.384 RESID 9 (C): HA 4.645 4.645 4.358 0.287 RESID 9 (C): H 8.687 8.687 8.721 -0.034 RESID 10 (E): HA 3.825 3.825 4.248 -0.423 RESID 10 (E): H 9.036 9.036 8.155 0.881 RESID 11 (L): HA 4.117 4.117 3.914 0.203 RESID 11 (L): H 8.153 8.153 8.412 -0.259 RESID 12 (S): HA 4.306 4.306 4.446 -0.140 RESID 12 (S): H 8.396 8.396 8.014 0.382 RESID 13 (C): HA 4.500 4.500 4.373 0.127 RESID 13 (C): H 8.318 8.318 7.535 0.783 RESID 14 (R): HA 4.485 4.485 4.194 0.291 RESID 14 (R): H 8.329 8.329 8.860 -0.531 RESID 15 (S): HA 4.397 4.397 4.161 0.236 RESID 15 (S): H 7.731 7.731 8.296 -0.565 RESID 16 (L): HA 4.576 4.576 4.105 0.471 RESID 16 (L): H 7.407 7.407 7.747 -0.340 RESID 17 (G): H 8.175 8.175 7.799 0.376 RESID 18 (L): HA 4.666 4.666 3.942 0.724 RESID 18 (L): H 7.463 7.463 7.523 -0.060 RESID 19 (L): HA 4.317 4.317 4.446 -0.129 RESID 19 (L): H 8.641 8.641 8.033 0.608 RESID 20 (G): H 8.023 8.023 8.602 -0.579 RESID 21 (K): HA 4.391 4.391 4.900 -0.509 RESID 21 (K): H 8.872 8.872 9.278 -0.406 RESID 22 (C): HA 5.297 5.297 4.833 0.464 RESID 22 (C): H 8.234 8.234 8.880 -0.646 RESID 23 (I): HA 4.273 4.273 4.755 -0.482 RESID 23 (I): H 9.047 9.047 8.717 0.330 RESID 24 (G): H 9.017 9.017 8.998 0.019 RESID 25 (E): HA 4.168 4.168 3.971 0.197 RESID 25 (E): H 8.825 8.825 9.098 -0.273 RESID 26 (E): HA 4.545 4.545 3.873 0.672 RESID 26 (E): H 7.717 7.717 8.743 -1.026 RESID 27 (C): HA 5.037 5.037 5.129 -0.092 RESID 27 (C): H 8.707 8.707 7.554 1.153 RESID 28 (K): HA 4.683 4.683 5.031 -0.348 RESID 28 (K): H 9.491 9.491 8.683 0.808 RESID 29 (C): HA 5.702 5.702 4.893 0.809 RESID 29 (C): H 8.538 8.538 9.099 -0.561 RESID 30 (V): HA 4.949 4.949 5.116 -0.167 RESID 30 (V): H 9.518 9.518 8.582 0.936 RESID 31 (P): HA 4.557 4.557 5.095 -0.538 RESID 32 (Y): HA 4.265 4.265 4.836 -0.571 N HA C CA CB H RESID 3 (F): ----- 0.087 ----- ----- ----- 0.643 RESID 4 (C): ----- -0.204 ----- ----- ----- 0.077 RESID 5 (N): ----- 0.037 ----- ----- ----- -0.385 RESID 6 (L): ----- -0.468 ----- ----- ----- 0.834 RESID 7 (R): ----- -0.587 ----- ----- ----- -0.084 RESID 8 (A): ----- 0.113 ----- ----- ----- -0.384 RESID 9 (C): ----- 0.287 ----- ----- ----- -0.034 RESID 10 (E): ----- -0.423 ----- ----- ----- 0.881 RESID 11 (L): ----- 0.203 ----- ----- ----- -0.259 RESID 12 (S): ----- -0.140 ----- ----- ----- 0.382 RESID 13 (C): ----- 0.127 ----- ----- ----- 0.783 RESID 14 (R): ----- 0.291 ----- ----- ----- -0.531 RESID 15 (S): ----- 0.236 ----- ----- ----- -0.565 RESID 16 (L): ----- 0.471 ----- ----- ----- -0.340 RESID 17 (G): ----- ----- ----- ----- ----- 0.376 RESID 18 (L): ----- 0.724 ----- ----- ----- -0.060 RESID 19 (L): ----- -0.129 ----- ----- ----- 0.608 RESID 20 (G): ----- ----- ----- ----- ----- -0.579 RESID 21 (K): ----- -0.509 ----- ----- ----- -0.406 RESID 22 (C): ----- 0.464 ----- ----- ----- -0.646 RESID 23 (I): ----- -0.482 ----- ----- ----- 0.330 RESID 24 (G): ----- ----- ----- ----- ----- 0.019 RESID 25 (E): ----- 0.197 ----- ----- ----- -0.273 RESID 26 (E): ----- 0.672 ----- ----- ----- -1.026 RESID 27 (C): ----- -0.092 ----- ----- ----- 1.153 RESID 28 (K): ----- -0.348 ----- ----- ----- 0.808 RESID 29 (C): ----- 0.809 ----- ----- ----- -0.561 RESID 30 (V): ----- -0.167 ----- ----- ----- 0.936 RESID 31 (P): ----- -0.538 ----- ----- ----- ----- RESID 32 (Y): ----- -0.571 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 34 Average Difference: 0.023 +/- 0.472 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: 0.582 ppm Count: 29 Average Difference: -0.042 +/- 0.591 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.398 4.398 4.263 0.135 RESID 2 (A): H 8.375 8.375 8.460 -0.085 RESID 3 (F): HA 4.688 4.688 4.372 0.316 RESID 3 (F): H 8.033 8.033 8.224 -0.191 RESID 4 (C): HA 4.415 4.415 4.053 0.362 RESID 4 (C): H 8.130 8.130 8.245 -0.115 RESID 5 (N): HA 4.825 4.825 4.845 -0.020 RESID 5 (N): H 8.745 8.745 6.858 1.887 RESID 6 (L): HA 3.992 3.992 4.605 -0.613 RESID 6 (L): H 8.757 8.757 8.189 0.568 RESID 7 (R): HA 4.057 4.057 4.632 -0.575 RESID 7 (R): H 8.315 8.315 8.390 -0.075 RESID 8 (A): HA 4.123 4.123 3.969 0.154 RESID 8 (A): H 7.903 7.903 8.145 -0.242 RESID 9 (C): HA 4.645 4.645 4.306 0.339 RESID 9 (C): H 8.687 8.687 8.822 -0.135 RESID 10 (E): HA 3.825 3.825 4.247 -0.422 RESID 10 (E): H 9.036 9.036 8.139 0.897 RESID 11 (L): HA 4.117 4.117 3.945 0.172 RESID 11 (L): H 8.153 8.153 8.436 -0.283 RESID 12 (S): HA 4.306 4.306 4.437 -0.131 RESID 12 (S): H 8.396 8.396 7.954 0.442 RESID 13 (C): HA 4.500 4.500 4.368 0.132 RESID 13 (C): H 8.318 8.318 7.487 0.831 RESID 14 (R): HA 4.485 4.485 4.439 0.046 RESID 14 (R): H 8.329 8.329 8.403 -0.074 RESID 15 (S): HA 4.397 4.397 3.972 0.425 RESID 15 (S): H 7.731 7.731 8.397 -0.666 RESID 16 (L): HA 4.576 4.576 4.105 0.471 RESID 16 (L): H 7.407 7.407 8.159 -0.752 RESID 17 (G): H 8.175 8.175 7.725 0.450 RESID 18 (L): HA 4.666 4.666 3.619 1.047 RESID 18 (L): H 7.463 7.463 7.460 0.003 RESID 19 (L): HA 4.317 4.317 4.814 -0.497 RESID 19 (L): H 8.641 8.641 7.948 0.693 RESID 20 (G): H 8.023 8.023 8.861 -0.838 RESID 21 (K): HA 4.391 4.391 4.916 -0.525 RESID 21 (K): H 8.872 8.872 9.196 -0.324 RESID 22 (C): HA 5.297 5.297 4.710 0.587 RESID 22 (C): H 8.234 8.234 8.719 -0.485 RESID 23 (I): HA 4.273 4.273 4.994 -0.721 RESID 23 (I): H 9.047 9.047 8.457 0.590 RESID 24 (G): H 9.017 9.017 9.153 -0.136 RESID 25 (E): HA 4.168 4.168 3.966 0.202 RESID 25 (E): H 8.825 8.825 9.012 -0.187 RESID 26 (E): HA 4.545 4.545 3.758 0.787 RESID 26 (E): H 7.717 7.717 8.814 -1.097 RESID 27 (C): HA 5.037 5.037 4.669 0.368 RESID 27 (C): H 8.707 8.707 7.482 1.225 RESID 28 (K): HA 4.683 4.683 4.691 -0.008 RESID 28 (K): H 9.491 9.491 8.769 0.722 RESID 29 (C): HA 5.702 5.702 4.891 0.811 RESID 29 (C): H 8.538 8.538 9.157 -0.619 RESID 30 (V): HA 4.949 4.949 5.134 -0.185 RESID 30 (V): H 9.518 9.518 8.573 0.945 RESID 31 (P): HA 4.557 4.557 5.130 -0.573 RESID 32 (Y): HA 4.265 4.265 4.771 -0.506 N HA C CA CB H RESID 3 (F): ----- 0.316 ----- ----- ----- -0.191 RESID 4 (C): ----- 0.362 ----- ----- ----- -0.115 RESID 5 (N): ----- -0.020 ----- ----- ----- 1.887 RESID 6 (L): ----- -0.613 ----- ----- ----- 0.568 RESID 7 (R): ----- -0.575 ----- ----- ----- -0.075 RESID 8 (A): ----- 0.154 ----- ----- ----- -0.242 RESID 9 (C): ----- 0.339 ----- ----- ----- -0.135 RESID 10 (E): ----- -0.422 ----- ----- ----- 0.897 RESID 11 (L): ----- 0.172 ----- ----- ----- -0.283 RESID 12 (S): ----- -0.131 ----- ----- ----- 0.442 RESID 13 (C): ----- 0.132 ----- ----- ----- 0.831 RESID 14 (R): ----- 0.046 ----- ----- ----- -0.074 RESID 15 (S): ----- 0.425 ----- ----- ----- -0.666 RESID 16 (L): ----- 0.471 ----- ----- ----- -0.752 RESID 17 (G): ----- ----- ----- ----- ----- 0.450 RESID 18 (L): ----- 1.047 ----- ----- ----- 0.003 RESID 19 (L): ----- -0.497 ----- ----- ----- 0.693 RESID 20 (G): ----- ----- ----- ----- ----- -0.838 RESID 21 (K): ----- -0.525 ----- ----- ----- -0.324 RESID 22 (C): ----- 0.587 ----- ----- ----- -0.485 RESID 23 (I): ----- -0.721 ----- ----- ----- 0.590 RESID 24 (G): ----- ----- ----- ----- ----- -0.136 RESID 25 (E): ----- 0.202 ----- ----- ----- -0.187 RESID 26 (E): ----- 0.787 ----- ----- ----- -1.097 RESID 27 (C): ----- 0.368 ----- ----- ----- 1.225 RESID 28 (K): ----- -0.008 ----- ----- ----- 0.722 RESID 29 (C): ----- 0.811 ----- ----- ----- -0.619 RESID 30 (V): ----- -0.185 ----- ----- ----- 0.945 RESID 31 (P): ----- -0.573 ----- ----- ----- ----- RESID 32 (Y): ----- -0.506 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.520 ppm Count: 34 Average Difference: -0.015 +/- 0.528 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: 0.681 ppm Count: 29 Average Difference: -0.102 +/- 0.685 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.398 4.398 4.450 -0.052 RESID 2 (A): H 8.375 8.375 8.505 -0.130 RESID 3 (F): HA 4.688 4.688 4.672 0.016 RESID 3 (F): H 8.033 8.033 8.026 0.007 RESID 4 (C): HA 4.415 4.415 4.792 -0.377 RESID 4 (C): H 8.130 8.130 8.299 -0.169 RESID 5 (N): HA 4.825 4.825 5.045 -0.220 RESID 5 (N): H 8.745 8.745 8.790 -0.045 RESID 6 (L): HA 3.992 3.992 4.356 -0.364 RESID 6 (L): H 8.757 8.757 8.377 0.380 RESID 7 (R): HA 4.057 4.057 4.625 -0.568 RESID 7 (R): H 8.315 8.315 8.503 -0.188 RESID 8 (A): HA 4.123 4.123 3.970 0.153 RESID 8 (A): H 7.903 7.903 8.068 -0.165 RESID 9 (C): HA 4.645 4.645 4.221 0.424 RESID 9 (C): H 8.687 8.687 9.026 -0.339 RESID 10 (E): HA 3.825 3.825 4.179 -0.354 RESID 10 (E): H 9.036 9.036 8.498 0.538 RESID 11 (L): HA 4.117 4.117 3.958 0.159 RESID 11 (L): H 8.153 8.153 8.446 -0.293 RESID 12 (S): HA 4.306 4.306 4.133 0.173 RESID 12 (S): H 8.396 8.396 8.618 -0.222 RESID 13 (C): HA 4.500 4.500 4.259 0.241 RESID 13 (C): H 8.318 8.318 7.882 0.436 RESID 14 (R): HA 4.485 4.485 4.350 0.135 RESID 14 (R): H 8.329 8.329 8.482 -0.153 RESID 15 (S): HA 4.397 4.397 4.059 0.338 RESID 15 (S): H 7.731 7.731 8.542 -0.811 RESID 16 (L): HA 4.576 4.576 4.090 0.486 RESID 16 (L): H 7.407 7.407 7.828 -0.421 RESID 17 (G): H 8.175 8.175 7.957 0.218 RESID 18 (L): HA 4.666 4.666 3.704 0.962 RESID 18 (L): H 7.463 7.463 7.498 -0.035 RESID 19 (L): HA 4.317 4.317 4.404 -0.087 RESID 19 (L): H 8.641 8.641 7.954 0.687 RESID 20 (G): H 8.023 8.023 8.697 -0.674 RESID 21 (K): HA 4.391 4.391 4.994 -0.603 RESID 21 (K): H 8.872 8.872 9.310 -0.438 RESID 22 (C): HA 5.297 5.297 4.907 0.390 RESID 22 (C): H 8.234 8.234 9.027 -0.793 RESID 23 (I): HA 4.273 4.273 5.065 -0.792 RESID 23 (I): H 9.047 9.047 8.719 0.328 RESID 24 (G): H 9.017 9.017 8.851 0.166 RESID 25 (E): HA 4.168 4.168 3.926 0.242 RESID 25 (E): H 8.825 8.825 9.043 -0.218 RESID 26 (E): HA 4.545 4.545 3.769 0.776 RESID 26 (E): H 7.717 7.717 8.542 -0.825 RESID 27 (C): HA 5.037 5.037 4.669 0.368 RESID 27 (C): H 8.707 8.707 7.446 1.261 RESID 28 (K): HA 4.683 4.683 4.850 -0.167 RESID 28 (K): H 9.491 9.491 8.940 0.551 RESID 29 (C): HA 5.702 5.702 4.936 0.766 RESID 29 (C): H 8.538 8.538 9.155 -0.617 RESID 30 (V): HA 4.949 4.949 5.241 -0.292 RESID 30 (V): H 9.518 9.518 8.566 0.952 RESID 31 (P): HA 4.557 4.557 5.136 -0.579 RESID 32 (Y): HA 4.265 4.265 4.767 -0.502 N HA C CA CB H RESID 3 (F): ----- 0.016 ----- ----- ----- 0.007 RESID 4 (C): ----- -0.377 ----- ----- ----- -0.169 RESID 5 (N): ----- -0.220 ----- ----- ----- -0.045 RESID 6 (L): ----- -0.364 ----- ----- ----- 0.380 RESID 7 (R): ----- -0.568 ----- ----- ----- -0.188 RESID 8 (A): ----- 0.153 ----- ----- ----- -0.165 RESID 9 (C): ----- 0.424 ----- ----- ----- -0.339 RESID 10 (E): ----- -0.354 ----- ----- ----- 0.538 RESID 11 (L): ----- 0.159 ----- ----- ----- -0.293 RESID 12 (S): ----- 0.173 ----- ----- ----- -0.222 RESID 13 (C): ----- 0.241 ----- ----- ----- 0.436 RESID 14 (R): ----- 0.135 ----- ----- ----- -0.153 RESID 15 (S): ----- 0.338 ----- ----- ----- -0.811 RESID 16 (L): ----- 0.486 ----- ----- ----- -0.421 RESID 17 (G): ----- ----- ----- ----- ----- 0.218 RESID 18 (L): ----- 0.962 ----- ----- ----- -0.035 RESID 19 (L): ----- -0.087 ----- ----- ----- 0.687 RESID 20 (G): ----- ----- ----- ----- ----- -0.674 RESID 21 (K): ----- -0.603 ----- ----- ----- -0.438 RESID 22 (C): ----- 0.390 ----- ----- ----- -0.793 RESID 23 (I): ----- -0.792 ----- ----- ----- 0.328 RESID 24 (G): ----- ----- ----- ----- ----- 0.166 RESID 25 (E): ----- 0.242 ----- ----- ----- -0.218 RESID 26 (E): ----- 0.776 ----- ----- ----- -0.825 RESID 27 (C): ----- 0.368 ----- ----- ----- 1.261 RESID 28 (K): ----- -0.167 ----- ----- ----- 0.551 RESID 29 (C): ----- 0.766 ----- ----- ----- -0.617 RESID 30 (V): ----- -0.292 ----- ----- ----- 0.952 RESID 31 (P): ----- -0.579 ----- ----- ----- ----- RESID 32 (Y): ----- -0.502 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.513 ppm Count: 34 Average Difference: 0.035 +/- 0.519 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: 0.515 ppm Count: 29 Average Difference: 0.035 +/- 0.523 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.398 4.398 4.303 0.095 RESID 2 (A): H 8.375 8.375 7.963 0.412 RESID 3 (F): HA 4.688 4.688 4.774 -0.086 RESID 3 (F): H 8.033 8.033 8.011 0.022 RESID 4 (C): HA 4.415 4.415 4.691 -0.276 RESID 4 (C): H 8.130 8.130 7.854 0.276 RESID 5 (N): HA 4.825 4.825 4.890 -0.065 RESID 5 (N): H 8.745 8.745 9.077 -0.332 RESID 6 (L): HA 3.992 3.992 4.287 -0.295 RESID 6 (L): H 8.757 8.757 8.083 0.674 RESID 7 (R): HA 4.057 4.057 4.454 -0.397 RESID 7 (R): H 8.315 8.315 8.475 -0.160 RESID 8 (A): HA 4.123 4.123 4.149 -0.026 RESID 8 (A): H 7.903 7.903 8.161 -0.258 RESID 9 (C): HA 4.645 4.645 4.636 0.009 RESID 9 (C): H 8.687 8.687 7.955 0.732 RESID 10 (E): HA 3.825 3.825 3.957 -0.132 RESID 10 (E): H 9.036 9.036 7.953 1.083 RESID 11 (L): HA 4.117 4.117 3.968 0.149 RESID 11 (L): H 8.153 8.153 8.515 -0.362 RESID 12 (S): HA 4.306 4.306 4.230 0.076 RESID 12 (S): H 8.396 8.396 7.520 0.876 RESID 13 (C): HA 4.500 4.500 4.282 0.218 RESID 13 (C): H 8.318 8.318 7.264 1.054 RESID 14 (R): HA 4.485 4.485 4.255 0.230 RESID 14 (R): H 8.329 8.329 8.897 -0.568 RESID 15 (S): HA 4.397 4.397 4.372 0.025 RESID 15 (S): H 7.731 7.731 7.897 -0.166 RESID 16 (L): HA 4.576 4.576 4.046 0.530 RESID 16 (L): H 7.407 7.407 7.789 -0.382 RESID 17 (G): H 8.175 8.175 7.814 0.361 RESID 18 (L): HA 4.666 4.666 3.932 0.734 RESID 18 (L): H 7.463 7.463 7.644 -0.180 RESID 19 (L): HA 4.317 4.317 4.991 -0.674 RESID 19 (L): H 8.641 8.641 8.007 0.634 RESID 20 (G): H 8.023 8.023 8.856 -0.833 RESID 21 (K): HA 4.391 4.391 4.686 -0.295 RESID 21 (K): H 8.872 8.872 8.262 0.610 RESID 22 (C): HA 5.297 5.297 4.888 0.409 RESID 22 (C): H 8.234 8.234 8.952 -0.718 RESID 23 (I): HA 4.273 4.273 4.742 -0.469 RESID 23 (I): H 9.047 9.047 8.830 0.217 RESID 24 (G): H 9.017 9.017 9.165 -0.148 RESID 25 (E): HA 4.168 4.168 4.029 0.139 RESID 25 (E): H 8.825 8.825 8.789 0.036 RESID 26 (E): HA 4.545 4.545 3.860 0.685 RESID 26 (E): H 7.717 7.717 8.815 -1.098 RESID 27 (C): HA 5.037 5.037 4.714 0.323 RESID 27 (C): H 8.707 8.707 7.423 1.284 RESID 28 (K): HA 4.683 4.683 5.235 -0.552 RESID 28 (K): H 9.491 9.491 8.734 0.757 RESID 29 (C): HA 5.702 5.702 4.935 0.767 RESID 29 (C): H 8.538 8.538 8.907 -0.369 RESID 30 (V): HA 4.949 4.949 5.201 -0.252 RESID 30 (V): H 9.518 9.518 8.400 1.118 RESID 31 (P): HA 4.557 4.557 5.112 -0.555 RESID 32 (Y): HA 4.265 4.265 4.736 -0.471 N HA C CA CB H RESID 3 (F): ----- -0.086 ----- ----- ----- 0.022 RESID 4 (C): ----- -0.276 ----- ----- ----- 0.276 RESID 5 (N): ----- -0.065 ----- ----- ----- -0.332 RESID 6 (L): ----- -0.295 ----- ----- ----- 0.674 RESID 7 (R): ----- -0.397 ----- ----- ----- -0.160 RESID 8 (A): ----- -0.026 ----- ----- ----- -0.258 RESID 9 (C): ----- 0.009 ----- ----- ----- 0.732 RESID 10 (E): ----- -0.132 ----- ----- ----- 1.083 RESID 11 (L): ----- 0.149 ----- ----- ----- -0.362 RESID 12 (S): ----- 0.076 ----- ----- ----- 0.876 RESID 13 (C): ----- 0.218 ----- ----- ----- 1.054 RESID 14 (R): ----- 0.230 ----- ----- ----- -0.568 RESID 15 (S): ----- 0.025 ----- ----- ----- -0.166 RESID 16 (L): ----- 0.530 ----- ----- ----- -0.382 RESID 17 (G): ----- ----- ----- ----- ----- 0.361 RESID 18 (L): ----- 0.734 ----- ----- ----- -0.180 RESID 19 (L): ----- -0.674 ----- ----- ----- 0.634 RESID 20 (G): ----- ----- ----- ----- ----- -0.833 RESID 21 (K): ----- -0.295 ----- ----- ----- 0.610 RESID 22 (C): ----- 0.409 ----- ----- ----- -0.718 RESID 23 (I): ----- -0.469 ----- ----- ----- 0.217 RESID 24 (G): ----- ----- ----- ----- ----- -0.148 RESID 25 (E): ----- 0.139 ----- ----- ----- 0.036 RESID 26 (E): ----- 0.685 ----- ----- ----- -1.098 RESID 27 (C): ----- 0.323 ----- ----- ----- 1.284 RESID 28 (K): ----- -0.552 ----- ----- ----- 0.757 RESID 29 (C): ----- 0.767 ----- ----- ----- -0.369 RESID 30 (V): ----- -0.252 ----- ----- ----- 1.118 RESID 31 (P): ----- -0.555 ----- ----- ----- ----- RESID 32 (Y): ----- -0.471 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 34 Average Difference: 0.033 +/- 0.462 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: 0.647 ppm Count: 29 Average Difference: -0.158 +/- 0.639 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.398 4.398 3.938 0.460 RESID 2 (A): H 8.375 8.375 8.184 0.191 RESID 3 (F): HA 4.688 4.688 4.189 0.499 RESID 3 (F): H 8.033 8.033 8.731 -0.698 RESID 4 (C): HA 4.415 4.415 4.773 -0.358 RESID 4 (C): H 8.130 8.130 7.455 0.675 RESID 5 (N): HA 4.825 4.825 4.480 0.345 RESID 5 (N): H 8.745 8.745 8.274 0.471 RESID 6 (L): HA 3.992 3.992 4.587 -0.595 RESID 6 (L): H 8.757 8.757 8.398 0.359 RESID 7 (R): HA 4.057 4.057 4.628 -0.571 RESID 7 (R): H 8.315 8.315 8.343 -0.028 RESID 8 (A): HA 4.123 4.123 3.956 0.167 RESID 8 (A): H 7.903 7.903 7.968 -0.065 RESID 9 (C): HA 4.645 4.645 4.190 0.455 RESID 9 (C): H 8.687 8.687 9.019 -0.332 RESID 10 (E): HA 3.825 3.825 4.190 -0.365 RESID 10 (E): H 9.036 9.036 8.415 0.621 RESID 11 (L): HA 4.117 4.117 3.959 0.158 RESID 11 (L): H 8.153 8.153 8.392 -0.239 RESID 12 (S): HA 4.306 4.306 4.464 -0.158 RESID 12 (S): H 8.396 8.396 7.961 0.435 RESID 13 (C): HA 4.500 4.500 4.499 0.001 RESID 13 (C): H 8.318 8.318 7.534 0.784 RESID 14 (R): HA 4.485 4.485 4.419 0.066 RESID 14 (R): H 8.329 8.329 8.469 -0.140 RESID 15 (S): HA 4.397 4.397 4.114 0.283 RESID 15 (S): H 7.731 7.731 8.487 -0.756 RESID 16 (L): HA 4.576 4.576 4.130 0.446 RESID 16 (L): H 7.407 7.407 8.419 -1.012 RESID 17 (G): H 8.175 8.175 7.767 0.408 RESID 18 (L): HA 4.666 4.666 3.939 0.727 RESID 18 (L): H 7.463 7.463 7.762 -0.299 RESID 19 (L): HA 4.317 4.317 4.957 -0.640 RESID 19 (L): H 8.641 8.641 8.196 0.445 RESID 20 (G): H 8.023 8.023 8.730 -0.707 RESID 21 (K): HA 4.391 4.391 4.561 -0.170 RESID 21 (K): H 8.872 8.872 8.897 -0.025 RESID 22 (C): HA 5.297 5.297 4.828 0.469 RESID 22 (C): H 8.234 8.234 8.624 -0.390 RESID 23 (I): HA 4.273 4.273 4.499 -0.226 RESID 23 (I): H 9.047 9.047 8.736 0.311 RESID 24 (G): H 9.017 9.017 9.116 -0.099 RESID 25 (E): HA 4.168 4.168 3.942 0.226 RESID 25 (E): H 8.825 8.825 8.990 -0.165 RESID 26 (E): HA 4.545 4.545 3.888 0.657 RESID 26 (E): H 7.717 7.717 8.680 -0.963 RESID 27 (C): HA 5.037 5.037 4.721 0.317 RESID 27 (C): H 8.707 8.707 7.538 1.169 RESID 28 (K): HA 4.683 4.683 4.826 -0.143 RESID 28 (K): H 9.491 9.491 8.571 0.920 RESID 29 (C): HA 5.702 5.702 4.832 0.870 RESID 29 (C): H 8.538 8.538 9.060 -0.522 RESID 30 (V): HA 4.949 4.949 5.225 -0.276 RESID 30 (V): H 9.518 9.518 8.547 0.971 RESID 31 (P): HA 4.557 4.557 5.123 -0.566 RESID 32 (Y): HA 4.265 4.265 4.788 -0.523 N HA C CA CB H RESID 3 (F): ----- 0.499 ----- ----- ----- -0.698 RESID 4 (C): ----- -0.358 ----- ----- ----- 0.675 RESID 5 (N): ----- 0.345 ----- ----- ----- 0.471 RESID 6 (L): ----- -0.595 ----- ----- ----- 0.359 RESID 7 (R): ----- -0.571 ----- ----- ----- -0.028 RESID 8 (A): ----- 0.167 ----- ----- ----- -0.065 RESID 9 (C): ----- 0.455 ----- ----- ----- -0.332 RESID 10 (E): ----- -0.365 ----- ----- ----- 0.621 RESID 11 (L): ----- 0.158 ----- ----- ----- -0.239 RESID 12 (S): ----- -0.158 ----- ----- ----- 0.435 RESID 13 (C): ----- 0.001 ----- ----- ----- 0.784 RESID 14 (R): ----- 0.066 ----- ----- ----- -0.140 RESID 15 (S): ----- 0.283 ----- ----- ----- -0.756 RESID 16 (L): ----- 0.446 ----- ----- ----- -1.012 RESID 17 (G): ----- ----- ----- ----- ----- 0.408 RESID 18 (L): ----- 0.727 ----- ----- ----- -0.299 RESID 19 (L): ----- -0.640 ----- ----- ----- 0.445 RESID 20 (G): ----- ----- ----- ----- ----- -0.707 RESID 21 (K): ----- -0.170 ----- ----- ----- -0.025 RESID 22 (C): ----- 0.469 ----- ----- ----- -0.390 RESID 23 (I): ----- -0.226 ----- ----- ----- 0.311 RESID 24 (G): ----- ----- ----- ----- ----- -0.099 RESID 25 (E): ----- 0.226 ----- ----- ----- -0.165 RESID 26 (E): ----- 0.657 ----- ----- ----- -0.963 RESID 27 (C): ----- 0.317 ----- ----- ----- 1.169 RESID 28 (K): ----- -0.143 ----- ----- ----- 0.920 RESID 29 (C): ----- 0.870 ----- ----- ----- -0.522 RESID 30 (V): ----- -0.276 ----- ----- ----- 0.971 RESID 31 (P): ----- -0.566 ----- ----- ----- ----- RESID 32 (Y): ----- -0.523 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 34 Average Difference: 0.002 +/- 0.502 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: 0.584 ppm Count: 29 Average Difference: -0.045 +/- 0.593 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.398 4.398 4.338 0.060 RESID 2 (A): H 8.375 8.375 8.797 -0.422 RESID 3 (F): HA 4.688 4.688 4.537 0.151 RESID 3 (F): H 8.033 8.033 7.698 0.335 RESID 4 (C): HA 4.415 4.415 4.580 -0.165 RESID 4 (C): H 8.130 8.130 8.352 -0.222 RESID 5 (N): HA 4.825 4.825 4.720 0.105 RESID 5 (N): H 8.745 8.745 8.681 0.064 RESID 6 (L): HA 3.992 3.992 4.589 -0.597 RESID 6 (L): H 8.757 8.757 8.272 0.485 RESID 7 (R): HA 4.057 4.057 4.612 -0.555 RESID 7 (R): H 8.315 8.315 8.349 -0.034 RESID 8 (A): HA 4.123 4.123 3.984 0.139 RESID 8 (A): H 7.903 7.903 8.561 -0.658 RESID 9 (C): HA 4.645 4.645 4.135 0.510 RESID 9 (C): H 8.687 8.687 8.926 -0.239 RESID 10 (E): HA 3.825 3.825 4.243 -0.418 RESID 10 (E): H 9.036 9.036 8.325 0.711 RESID 11 (L): HA 4.117 4.117 3.931 0.186 RESID 11 (L): H 8.153 8.153 8.472 -0.319 RESID 12 (S): HA 4.306 4.306 4.448 -0.142 RESID 12 (S): H 8.396 8.396 8.187 0.209 RESID 13 (C): HA 4.500 4.500 4.410 0.090 RESID 13 (C): H 8.318 8.318 7.501 0.817 RESID 14 (R): HA 4.485 4.485 4.254 0.231 RESID 14 (R): H 8.329 8.329 8.804 -0.475 RESID 15 (S): HA 4.397 4.397 4.108 0.289 RESID 15 (S): H 7.731 7.731 8.274 -0.543 RESID 16 (L): HA 4.576 4.576 4.137 0.439 RESID 16 (L): H 7.407 7.407 7.615 -0.208 RESID 17 (G): H 8.175 8.175 7.857 0.318 RESID 18 (L): HA 4.666 4.666 3.959 0.707 RESID 18 (L): H 7.463 7.463 7.294 0.169 RESID 19 (L): HA 4.317 4.317 4.460 -0.143 RESID 19 (L): H 8.641 8.641 8.011 0.630 RESID 20 (G): H 8.023 8.023 8.604 -0.581 RESID 21 (K): HA 4.391 4.391 4.880 -0.489 RESID 21 (K): H 8.872 8.872 8.897 -0.025 RESID 22 (C): HA 5.297 5.297 4.690 0.607 RESID 22 (C): H 8.234 8.234 8.751 -0.517 RESID 23 (I): HA 4.273 4.273 4.783 -0.510 RESID 23 (I): H 9.047 9.047 8.617 0.430 RESID 24 (G): H 9.017 9.017 9.142 -0.125 RESID 25 (E): HA 4.168 4.168 4.038 0.130 RESID 25 (E): H 8.825 8.825 8.854 -0.029 RESID 26 (E): HA 4.545 4.545 3.788 0.757 RESID 26 (E): H 7.717 7.717 8.689 -0.972 RESID 27 (C): HA 5.037 5.037 4.702 0.335 RESID 27 (C): H 8.707 8.707 7.555 1.152 RESID 28 (K): HA 4.683 4.683 4.838 -0.155 RESID 28 (K): H 9.491 9.491 8.711 0.780 RESID 29 (C): HA 5.702 5.702 4.894 0.808 RESID 29 (C): H 8.538 8.538 9.019 -0.481 RESID 30 (V): HA 4.949 4.949 5.219 -0.270 RESID 30 (V): H 9.518 9.518 8.546 0.972 RESID 31 (P): HA 4.557 4.557 5.116 -0.559 RESID 32 (Y): HA 4.265 4.265 4.799 -0.534 N HA C CA CB H RESID 3 (F): ----- 0.151 ----- ----- ----- 0.335 RESID 4 (C): ----- -0.165 ----- ----- ----- -0.222 RESID 5 (N): ----- 0.105 ----- ----- ----- 0.064 RESID 6 (L): ----- -0.597 ----- ----- ----- 0.485 RESID 7 (R): ----- -0.555 ----- ----- ----- -0.034 RESID 8 (A): ----- 0.139 ----- ----- ----- -0.658 RESID 9 (C): ----- 0.510 ----- ----- ----- -0.239 RESID 10 (E): ----- -0.418 ----- ----- ----- 0.711 RESID 11 (L): ----- 0.186 ----- ----- ----- -0.319 RESID 12 (S): ----- -0.142 ----- ----- ----- 0.209 RESID 13 (C): ----- 0.090 ----- ----- ----- 0.817 RESID 14 (R): ----- 0.231 ----- ----- ----- -0.475 RESID 15 (S): ----- 0.289 ----- ----- ----- -0.543 RESID 16 (L): ----- 0.439 ----- ----- ----- -0.208 RESID 17 (G): ----- ----- ----- ----- ----- 0.318 RESID 18 (L): ----- 0.707 ----- ----- ----- 0.169 RESID 19 (L): ----- -0.143 ----- ----- ----- 0.630 RESID 20 (G): ----- ----- ----- ----- ----- -0.581 RESID 21 (K): ----- -0.489 ----- ----- ----- -0.025 RESID 22 (C): ----- 0.607 ----- ----- ----- -0.517 RESID 23 (I): ----- -0.510 ----- ----- ----- 0.430 RESID 24 (G): ----- ----- ----- ----- ----- -0.125 RESID 25 (E): ----- 0.130 ----- ----- ----- -0.029 RESID 26 (E): ----- 0.757 ----- ----- ----- -0.972 RESID 27 (C): ----- 0.335 ----- ----- ----- 1.152 RESID 28 (K): ----- -0.155 ----- ----- ----- 0.780 RESID 29 (C): ----- 0.808 ----- ----- ----- -0.481 RESID 30 (V): ----- -0.270 ----- ----- ----- 0.972 RESID 31 (P): ----- -0.559 ----- ----- ----- ----- RESID 32 (Y): ----- -0.534 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.480 ppm Count: 34 Average Difference: -0.008 +/- 0.488 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 29 Average Difference: -0.042 +/- 0.544 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.398 4.398 4.454 -0.056 RESID 2 (A): H 8.375 8.375 8.359 0.016 RESID 3 (F): HA 4.688 4.688 4.456 0.232 RESID 3 (F): H 8.033 8.033 7.602 0.431 RESID 4 (C): HA 4.415 4.415 4.789 -0.374 RESID 4 (C): H 8.130 8.130 8.078 0.052 RESID 5 (N): HA 4.825 4.825 5.067 -0.242 RESID 5 (N): H 8.745 8.745 8.792 -0.047 RESID 6 (L): HA 3.992 3.992 4.540 -0.548 RESID 6 (L): H 8.757 8.757 8.403 0.354 RESID 7 (R): HA 4.057 4.057 4.593 -0.536 RESID 7 (R): H 8.315 8.315 8.675 -0.360 RESID 8 (A): HA 4.123 4.123 3.948 0.175 RESID 8 (A): H 7.903 7.903 8.177 -0.274 RESID 9 (C): HA 4.645 4.645 4.172 0.473 RESID 9 (C): H 8.687 8.687 8.459 0.228 RESID 10 (E): HA 3.825 3.825 4.106 -0.281 RESID 10 (E): H 9.036 9.036 7.953 1.083 RESID 11 (L): HA 4.117 4.117 3.939 0.178 RESID 11 (L): H 8.153 8.153 8.379 -0.226 RESID 12 (S): HA 4.306 4.306 4.365 -0.059 RESID 12 (S): H 8.396 8.396 8.107 0.289 RESID 13 (C): HA 4.500 4.500 4.400 0.100 RESID 13 (C): H 8.318 8.318 7.373 0.945 RESID 14 (R): HA 4.485 4.485 4.398 0.087 RESID 14 (R): H 8.329 8.329 8.554 -0.225 RESID 15 (S): HA 4.397 4.397 4.197 0.200 RESID 15 (S): H 7.731 7.731 8.602 -0.871 RESID 16 (L): HA 4.576 4.576 4.109 0.467 RESID 16 (L): H 7.407 7.407 7.865 -0.458 RESID 17 (G): H 8.175 8.175 7.820 0.355 RESID 18 (L): HA 4.666 4.666 3.926 0.740 RESID 18 (L): H 7.463 7.463 7.730 -0.267 RESID 19 (L): HA 4.317 4.317 4.783 -0.466 RESID 19 (L): H 8.641 8.641 7.939 0.702 RESID 20 (G): H 8.023 8.023 8.698 -0.675 RESID 21 (K): HA 4.391 4.391 4.808 -0.417 RESID 21 (K): H 8.872 8.872 9.341 -0.469 RESID 22 (C): HA 5.297 5.297 4.773 0.524 RESID 22 (C): H 8.234 8.234 8.795 -0.561 RESID 23 (I): HA 4.273 4.273 5.000 -0.727 RESID 23 (I): H 9.047 9.047 8.546 0.501 RESID 24 (G): H 9.017 9.017 9.237 -0.220 RESID 25 (E): HA 4.168 4.168 3.947 0.221 RESID 25 (E): H 8.825 8.825 9.274 -0.449 RESID 26 (E): HA 4.545 4.545 3.893 0.652 RESID 26 (E): H 7.717 7.717 8.832 -1.115 RESID 27 (C): HA 5.037 5.037 4.725 0.312 RESID 27 (C): H 8.707 8.707 7.613 1.094 RESID 28 (K): HA 4.683 4.683 5.033 -0.350 RESID 28 (K): H 9.491 9.491 8.582 0.909 RESID 29 (C): HA 5.702 5.702 4.888 0.814 RESID 29 (C): H 8.538 8.538 9.001 -0.463 RESID 30 (V): HA 4.949 4.949 5.204 -0.255 RESID 30 (V): H 9.518 9.518 8.539 0.979 RESID 31 (P): HA 4.557 4.557 5.164 -0.607 RESID 32 (Y): HA 4.265 4.265 4.750 -0.485 N HA C CA CB H RESID 3 (F): ----- 0.232 ----- ----- ----- 0.431 RESID 4 (C): ----- -0.374 ----- ----- ----- 0.052 RESID 5 (N): ----- -0.242 ----- ----- ----- -0.047 RESID 6 (L): ----- -0.548 ----- ----- ----- 0.354 RESID 7 (R): ----- -0.536 ----- ----- ----- -0.360 RESID 8 (A): ----- 0.175 ----- ----- ----- -0.274 RESID 9 (C): ----- 0.473 ----- ----- ----- 0.228 RESID 10 (E): ----- -0.281 ----- ----- ----- 1.083 RESID 11 (L): ----- 0.178 ----- ----- ----- -0.226 RESID 12 (S): ----- -0.059 ----- ----- ----- 0.289 RESID 13 (C): ----- 0.100 ----- ----- ----- 0.945 RESID 14 (R): ----- 0.087 ----- ----- ----- -0.225 RESID 15 (S): ----- 0.200 ----- ----- ----- -0.871 RESID 16 (L): ----- 0.467 ----- ----- ----- -0.458 RESID 17 (G): ----- ----- ----- ----- ----- 0.355 RESID 18 (L): ----- 0.740 ----- ----- ----- -0.267 RESID 19 (L): ----- -0.466 ----- ----- ----- 0.702 RESID 20 (G): ----- ----- ----- ----- ----- -0.675 RESID 21 (K): ----- -0.417 ----- ----- ----- -0.469 RESID 22 (C): ----- 0.524 ----- ----- ----- -0.561 RESID 23 (I): ----- -0.727 ----- ----- ----- 0.501 RESID 24 (G): ----- ----- ----- ----- ----- -0.220 RESID 25 (E): ----- 0.221 ----- ----- ----- -0.449 RESID 26 (E): ----- 0.652 ----- ----- ----- -1.115 RESID 27 (C): ----- 0.312 ----- ----- ----- 1.094 RESID 28 (K): ----- -0.350 ----- ----- ----- 0.909 RESID 29 (C): ----- 0.814 ----- ----- ----- -0.463 RESID 30 (V): ----- -0.255 ----- ----- ----- 0.979 RESID 31 (P): ----- -0.607 ----- ----- ----- ----- RESID 32 (Y): ----- -0.485 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 34 Average Difference: 0.041 +/- 0.496 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 29 Average Difference: -0.043 +/- 0.608 ppm