For BMRB entry 19846: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.334 4.334 4.379 -0.045 RESID 2 (V): H 9.114 9.114 8.318 0.796 RESID 3 (P): HA 4.419 4.419 4.340 0.079 RESID 4 (Q): HA 2.659 2.659 4.134 -1.475 RESID 4 (Q): H 7.676 7.676 7.564 0.112 RESID 5 (Y): HA 3.966 3.966 4.338 -0.372 RESID 5 (Y): H 9.487 9.487 8.409 1.078 RESID 6 (G): H 8.520 8.520 7.755 0.765 RESID 7 (V): HA 3.917 3.917 3.111 0.806 RESID 7 (V): H 8.178 8.178 8.031 0.147 RESID 8 (C): HA 4.954 4.954 4.715 0.239 RESID 8 (C): H 8.016 8.016 8.368 -0.352 RESID 9 (D): HA 4.779 4.779 4.613 0.166 RESID 9 (D): H 8.509 8.509 8.104 0.405 RESID 10 (G): H 8.160 8.160 8.491 -0.331 RESID 11 (I): HA 4.158 4.158 4.588 -0.430 RESID 11 (I): H 8.264 8.264 8.173 0.091 RESID 12 (I): HA 4.068 4.068 4.240 -0.172 RESID 12 (I): H 8.195 8.195 7.903 0.292 RESID 13 (N): HA 4.807 4.807 4.856 -0.049 RESID 13 (N): H 8.524 8.524 8.145 0.379 RESID 14 (Q): HA 4.478 4.478 4.378 0.100 RESID 14 (Q): H 8.524 8.524 8.759 -0.235 RESID 15 (C): HA 4.857 4.857 4.756 0.101 RESID 15 (C): H 8.733 8.733 7.927 0.806 RESID 16 (C): HA 4.562 4.562 4.806 -0.244 RESID 16 (C): H 9.798 9.798 8.726 1.072 RESID 17 (D): HA 4.655 4.655 5.062 -0.407 RESID 17 (D): H 8.785 8.785 8.547 0.238 RESID 18 (P): HA 4.651 4.651 4.281 0.370 RESID 19 (Y): HA 4.608 4.608 3.962 0.646 RESID 19 (Y): H 8.512 8.512 7.230 1.282 RESID 20 (Y): HA 4.857 4.857 4.762 0.095 RESID 20 (Y): H 8.478 8.478 8.385 0.093 RESID 21 (C): HA 4.405 4.405 4.411 -0.006 RESID 21 (C): H 8.527 8.527 8.650 -0.123 RESID 22 (S): HA 4.657 4.657 5.096 -0.439 RESID 22 (S): H 8.559 8.559 8.692 -0.133 RESID 23 (P): HA 5.082 5.082 4.635 0.447 RESID 24 (P): HA 3.960 3.960 4.497 -0.537 RESID 25 (I): HA 3.737 3.737 4.143 -0.406 RESID 25 (I): H 7.609 7.609 8.315 -0.706 RESID 26 (Y): HA 4.723 4.723 4.853 -0.130 RESID 26 (Y): H 7.326 7.326 8.199 -0.873 RESID 27 (G): H 8.048 8.048 7.851 0.197 RESID 28 (H): HA 5.594 5.594 5.037 0.557 RESID 28 (H): H 8.125 8.125 8.079 0.046 RESID 29 (C): HA 4.778 4.778 4.483 0.295 RESID 29 (C): H 8.373 8.373 8.424 -0.051 N HA C CA CB H RESID 3 (P): ----- 0.079 ----- ----- ----- ----- RESID 4 (Q): ----- -1.475 ----- ----- ----- 0.112 RESID 5 (Y): ----- -0.372 ----- ----- ----- 1.078 RESID 6 (G): ----- ----- ----- ----- ----- 0.765 RESID 7 (V): ----- 0.806 ----- ----- ----- 0.147 RESID 8 (C): ----- 0.239 ----- ----- ----- -0.352 RESID 9 (D): ----- 0.166 ----- ----- ----- 0.405 RESID 10 (G): ----- ----- ----- ----- ----- -0.331 RESID 11 (I): ----- -0.430 ----- ----- ----- 0.091 RESID 12 (I): ----- -0.172 ----- ----- ----- 0.292 RESID 13 (N): ----- -0.049 ----- ----- ----- 0.379 RESID 14 (Q): ----- 0.100 ----- ----- ----- -0.235 RESID 15 (C): ----- 0.101 ----- ----- ----- 0.806 RESID 16 (C): ----- -0.244 ----- ----- ----- 1.072 RESID 17 (D): ----- -0.407 ----- ----- ----- 0.238 RESID 18 (P): ----- 0.370 ----- ----- ----- ----- RESID 19 (Y): ----- 0.646 ----- ----- ----- 1.282 RESID 20 (Y): ----- 0.095 ----- ----- ----- 0.093 RESID 21 (C): ----- -0.006 ----- ----- ----- -0.123 RESID 22 (S): ----- -0.439 ----- ----- ----- -0.133 RESID 23 (P): ----- 0.447 ----- ----- ----- ----- RESID 24 (P): ----- -0.537 ----- ----- ----- ----- RESID 25 (I): ----- -0.406 ----- ----- ----- -0.706 RESID 26 (Y): ----- -0.130 ----- ----- ----- -0.873 RESID 27 (G): ----- ----- ----- ----- ----- 0.197 RESID 28 (H): ----- 0.557 ----- ----- ----- 0.046 RESID 29 (C): ----- 0.295 ----- ----- ----- -0.051 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 31 Average Difference: 0.068 +/- 0.445 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: 0.576 ppm Count: 24 Average Difference: -0.208 +/- 0.548 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.334 4.334 4.484 -0.150 RESID 2 (V): H 9.114 9.114 7.974 1.140 RESID 3 (P): HA 4.419 4.419 4.303 0.116 RESID 4 (Q): HA 2.659 2.659 4.188 -1.529 RESID 4 (Q): H 7.676 7.676 7.587 0.089 RESID 5 (Y): HA 3.966 3.966 4.321 -0.355 RESID 5 (Y): H 9.487 9.487 8.417 1.070 RESID 6 (G): H 8.520 8.520 7.845 0.675 RESID 7 (V): HA 3.917 3.917 3.376 0.541 RESID 7 (V): H 8.178 8.178 8.176 0.002 RESID 8 (C): HA 4.954 4.954 4.781 0.173 RESID 8 (C): H 8.016 8.016 8.816 -0.800 RESID 9 (D): HA 4.779 4.779 4.740 0.039 RESID 9 (D): H 8.509 8.509 8.121 0.388 RESID 10 (G): H 8.160 8.160 8.023 0.137 RESID 11 (I): HA 4.158 4.158 4.320 -0.162 RESID 11 (I): H 8.264 8.264 8.286 -0.022 RESID 12 (I): HA 4.068 4.068 4.060 0.008 RESID 12 (I): H 8.195 8.195 8.262 -0.067 RESID 13 (N): HA 4.807 4.807 4.728 0.079 RESID 13 (N): H 8.524 8.524 7.765 0.759 RESID 14 (Q): HA 4.478 4.478 4.389 0.089 RESID 14 (Q): H 8.524 8.524 8.504 0.020 RESID 15 (C): HA 4.857 4.857 4.631 0.226 RESID 15 (C): H 8.733 8.733 8.106 0.627 RESID 16 (C): HA 4.562 4.562 4.742 -0.180 RESID 16 (C): H 9.798 9.798 8.731 1.067 RESID 17 (D): HA 4.655 4.655 5.072 -0.417 RESID 17 (D): H 8.785 8.785 8.569 0.216 RESID 18 (P): HA 4.651 4.651 4.301 0.350 RESID 19 (Y): HA 4.608 4.608 3.892 0.716 RESID 19 (Y): H 8.512 8.512 7.385 1.127 RESID 20 (Y): HA 4.857 4.857 4.816 0.041 RESID 20 (Y): H 8.478 8.478 8.342 0.136 RESID 21 (C): HA 4.405 4.405 4.475 -0.070 RESID 21 (C): H 8.527 8.527 8.744 -0.217 RESID 22 (S): HA 4.657 4.657 5.213 -0.556 RESID 22 (S): H 8.559 8.559 8.745 -0.186 RESID 23 (P): HA 5.082 5.082 4.700 0.382 RESID 24 (P): HA 3.960 3.960 4.491 -0.531 RESID 25 (I): HA 3.737 3.737 4.188 -0.451 RESID 25 (I): H 7.609 7.609 8.198 -0.589 RESID 26 (Y): HA 4.723 4.723 5.120 -0.398 RESID 26 (Y): H 7.326 7.326 8.235 -0.909 RESID 27 (G): H 8.048 8.048 7.900 0.148 RESID 28 (H): HA 5.594 5.594 5.264 0.330 RESID 28 (H): H 8.125 8.125 8.102 0.023 RESID 29 (C): HA 4.778 4.778 4.410 0.368 RESID 29 (C): H 8.373 8.373 8.334 0.039 N HA C CA CB H RESID 3 (P): ----- 0.116 ----- ----- ----- ----- RESID 4 (Q): ----- -1.529 ----- ----- ----- 0.089 RESID 5 (Y): ----- -0.355 ----- ----- ----- 1.070 RESID 6 (G): ----- ----- ----- ----- ----- 0.675 RESID 7 (V): ----- 0.541 ----- ----- ----- 0.002 RESID 8 (C): ----- 0.173 ----- ----- ----- -0.800 RESID 9 (D): ----- 0.039 ----- ----- ----- 0.388 RESID 10 (G): ----- ----- ----- ----- ----- 0.137 RESID 11 (I): ----- -0.162 ----- ----- ----- -0.022 RESID 12 (I): ----- 0.008 ----- ----- ----- -0.067 RESID 13 (N): ----- 0.079 ----- ----- ----- 0.759 RESID 14 (Q): ----- 0.089 ----- ----- ----- 0.020 RESID 15 (C): ----- 0.226 ----- ----- ----- 0.627 RESID 16 (C): ----- -0.180 ----- ----- ----- 1.067 RESID 17 (D): ----- -0.417 ----- ----- ----- 0.216 RESID 18 (P): ----- 0.350 ----- ----- ----- ----- RESID 19 (Y): ----- 0.716 ----- ----- ----- 1.127 RESID 20 (Y): ----- 0.041 ----- ----- ----- 0.136 RESID 21 (C): ----- -0.070 ----- ----- ----- -0.217 RESID 22 (S): ----- -0.556 ----- ----- ----- -0.186 RESID 23 (P): ----- 0.382 ----- ----- ----- ----- RESID 24 (P): ----- -0.531 ----- ----- ----- ----- RESID 25 (I): ----- -0.451 ----- ----- ----- -0.589 RESID 26 (Y): ----- -0.398 ----- ----- ----- -0.909 RESID 27 (G): ----- ----- ----- ----- ----- 0.148 RESID 28 (H): ----- 0.330 ----- ----- ----- 0.023 RESID 29 (C): ----- 0.368 ----- ----- ----- 0.039 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 31 Average Difference: 0.097 +/- 0.434 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: 0.593 ppm Count: 24 Average Difference: -0.203 +/- 0.569 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.334 4.334 4.427 -0.093 RESID 2 (V): H 9.114 9.114 8.324 0.790 RESID 3 (P): HA 4.419 4.419 4.388 0.031 RESID 4 (Q): HA 2.659 2.659 4.021 -1.362 RESID 4 (Q): H 7.676 7.676 7.582 0.094 RESID 5 (Y): HA 3.966 3.966 4.386 -0.420 RESID 5 (Y): H 9.487 9.487 8.301 1.186 RESID 6 (G): H 8.520 8.520 8.025 0.495 RESID 7 (V): HA 3.917 3.917 3.216 0.701 RESID 7 (V): H 8.178 8.178 7.514 0.664 RESID 8 (C): HA 4.954 4.954 4.714 0.240 RESID 8 (C): H 8.016 8.016 7.806 0.210 RESID 9 (D): HA 4.779 4.779 4.604 0.175 RESID 9 (D): H 8.509 8.509 8.021 0.488 RESID 10 (G): H 8.160 8.160 8.318 -0.158 RESID 11 (I): HA 4.158 4.158 4.382 -0.224 RESID 11 (I): H 8.264 8.264 8.347 -0.083 RESID 12 (I): HA 4.068 4.068 4.204 -0.136 RESID 12 (I): H 8.195 8.195 7.924 0.271 RESID 13 (N): HA 4.807 4.807 4.840 -0.033 RESID 13 (N): H 8.524 8.524 8.060 0.464 RESID 14 (Q): HA 4.478 4.478 4.342 0.136 RESID 14 (Q): H 8.524 8.524 8.865 -0.341 RESID 15 (C): HA 4.857 4.857 4.935 -0.078 RESID 15 (C): H 8.733 8.733 7.929 0.804 RESID 16 (C): HA 4.562 4.562 4.781 -0.219 RESID 16 (C): H 9.798 9.798 8.747 1.051 RESID 17 (D): HA 4.655 4.655 4.821 -0.166 RESID 17 (D): H 8.785 8.785 8.554 0.231 RESID 18 (P): HA 4.651 4.651 4.152 0.499 RESID 19 (Y): HA 4.608 4.608 3.950 0.658 RESID 19 (Y): H 8.512 8.512 7.149 1.363 RESID 20 (Y): HA 4.857 4.857 4.736 0.121 RESID 20 (Y): H 8.478 8.478 8.512 -0.034 RESID 21 (C): HA 4.405 4.405 4.340 0.065 RESID 21 (C): H 8.527 8.527 8.310 0.217 RESID 22 (S): HA 4.657 4.657 5.246 -0.589 RESID 22 (S): H 8.559 8.559 9.059 -0.500 RESID 23 (P): HA 5.082 5.082 4.691 0.391 RESID 24 (P): HA 3.960 3.960 4.496 -0.536 RESID 25 (I): HA 3.737 3.737 4.168 -0.431 RESID 25 (I): H 7.609 7.609 8.287 -0.678 RESID 26 (Y): HA 4.723 4.723 4.900 -0.177 RESID 26 (Y): H 7.326 7.326 8.167 -0.841 RESID 27 (G): H 8.048 8.048 7.814 0.234 RESID 28 (H): HA 5.594 5.594 4.963 0.631 RESID 28 (H): H 8.125 8.125 8.076 0.049 RESID 29 (C): HA 4.778 4.778 4.575 0.203 RESID 29 (C): H 8.373 8.373 8.859 -0.486 N HA C CA CB H RESID 3 (P): ----- 0.031 ----- ----- ----- ----- RESID 4 (Q): ----- -1.362 ----- ----- ----- 0.094 RESID 5 (Y): ----- -0.420 ----- ----- ----- 1.186 RESID 6 (G): ----- ----- ----- ----- ----- 0.495 RESID 7 (V): ----- 0.701 ----- ----- ----- 0.664 RESID 8 (C): ----- 0.240 ----- ----- ----- 0.210 RESID 9 (D): ----- 0.175 ----- ----- ----- 0.488 RESID 10 (G): ----- ----- ----- ----- ----- -0.158 RESID 11 (I): ----- -0.224 ----- ----- ----- -0.083 RESID 12 (I): ----- -0.136 ----- ----- ----- 0.271 RESID 13 (N): ----- -0.033 ----- ----- ----- 0.464 RESID 14 (Q): ----- 0.136 ----- ----- ----- -0.341 RESID 15 (C): ----- -0.078 ----- ----- ----- 0.804 RESID 16 (C): ----- -0.219 ----- ----- ----- 1.051 RESID 17 (D): ----- -0.166 ----- ----- ----- 0.231 RESID 18 (P): ----- 0.499 ----- ----- ----- ----- RESID 19 (Y): ----- 0.658 ----- ----- ----- 1.363 RESID 20 (Y): ----- 0.121 ----- ----- ----- -0.034 RESID 21 (C): ----- 0.065 ----- ----- ----- 0.217 RESID 22 (S): ----- -0.589 ----- ----- ----- -0.500 RESID 23 (P): ----- 0.391 ----- ----- ----- ----- RESID 24 (P): ----- -0.536 ----- ----- ----- ----- RESID 25 (I): ----- -0.431 ----- ----- ----- -0.678 RESID 26 (Y): ----- -0.177 ----- ----- ----- -0.841 RESID 27 (G): ----- ----- ----- ----- ----- 0.234 RESID 28 (H): ----- 0.631 ----- ----- ----- 0.049 RESID 29 (C): ----- 0.203 ----- ----- ----- -0.486 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 31 Average Difference: 0.044 +/- 0.423 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: 0.608 ppm Count: 24 Average Difference: -0.229 +/- 0.575 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.334 4.334 4.467 -0.133 RESID 2 (V): H 9.114 9.114 8.265 0.849 RESID 3 (P): HA 4.419 4.419 4.315 0.104 RESID 4 (Q): HA 2.659 2.659 4.172 -1.513 RESID 4 (Q): H 7.676 7.676 7.585 0.091 RESID 5 (Y): HA 3.966 3.966 4.297 -0.331 RESID 5 (Y): H 9.487 9.487 8.341 1.146 RESID 6 (G): H 8.520 8.520 7.814 0.706 RESID 7 (V): HA 3.917 3.917 3.121 0.796 RESID 7 (V): H 8.178 8.178 8.191 -0.013 RESID 8 (C): HA 4.954 4.954 4.750 0.204 RESID 8 (C): H 8.016 8.016 8.750 -0.734 RESID 9 (D): HA 4.779 4.779 4.658 0.121 RESID 9 (D): H 8.509 8.509 8.011 0.498 RESID 10 (G): H 8.160 8.160 8.262 -0.102 RESID 11 (I): HA 4.158 4.158 4.368 -0.210 RESID 11 (I): H 8.264 8.264 8.345 -0.081 RESID 12 (I): HA 4.068 4.068 4.214 -0.146 RESID 12 (I): H 8.195 8.195 7.974 0.221 RESID 13 (N): HA 4.807 4.807 4.840 -0.033 RESID 13 (N): H 8.524 8.524 8.196 0.328 RESID 14 (Q): HA 4.478 4.478 4.364 0.114 RESID 14 (Q): H 8.524 8.524 8.660 -0.136 RESID 15 (C): HA 4.857 4.857 4.730 0.127 RESID 15 (C): H 8.733 8.733 7.893 0.840 RESID 16 (C): HA 4.562 4.562 4.743 -0.181 RESID 16 (C): H 9.798 9.798 8.874 0.924 RESID 17 (D): HA 4.655 4.655 5.042 -0.387 RESID 17 (D): H 8.785 8.785 8.582 0.203 RESID 18 (P): HA 4.651 4.651 4.302 0.349 RESID 19 (Y): HA 4.608 4.608 3.914 0.694 RESID 19 (Y): H 8.512 8.512 7.237 1.275 RESID 20 (Y): HA 4.857 4.857 4.829 0.028 RESID 20 (Y): H 8.478 8.478 8.099 0.379 RESID 21 (C): HA 4.405 4.405 4.440 -0.035 RESID 21 (C): H 8.527 8.527 8.890 -0.363 RESID 22 (S): HA 4.657 4.657 5.208 -0.551 RESID 22 (S): H 8.559 8.559 8.709 -0.150 RESID 23 (P): HA 5.082 5.082 4.605 0.477 RESID 24 (P): HA 3.960 3.960 4.501 -0.541 RESID 25 (I): HA 3.737 3.737 4.157 -0.420 RESID 25 (I): H 7.609 7.609 8.303 -0.694 RESID 26 (Y): HA 4.723 4.723 5.032 -0.309 RESID 26 (Y): H 7.326 7.326 8.234 -0.908 RESID 27 (G): H 8.048 8.048 7.808 0.240 RESID 28 (H): HA 5.594 5.594 5.229 0.365 RESID 28 (H): H 8.125 8.125 8.099 0.026 RESID 29 (C): HA 4.778 4.778 4.413 0.364 RESID 29 (C): H 8.373 8.373 8.387 -0.014 N HA C CA CB H RESID 3 (P): ----- 0.104 ----- ----- ----- ----- RESID 4 (Q): ----- -1.513 ----- ----- ----- 0.091 RESID 5 (Y): ----- -0.331 ----- ----- ----- 1.146 RESID 6 (G): ----- ----- ----- ----- ----- 0.706 RESID 7 (V): ----- 0.796 ----- ----- ----- -0.013 RESID 8 (C): ----- 0.204 ----- ----- ----- -0.734 RESID 9 (D): ----- 0.121 ----- ----- ----- 0.498 RESID 10 (G): ----- ----- ----- ----- ----- -0.102 RESID 11 (I): ----- -0.210 ----- ----- ----- -0.081 RESID 12 (I): ----- -0.146 ----- ----- ----- 0.221 RESID 13 (N): ----- -0.033 ----- ----- ----- 0.328 RESID 14 (Q): ----- 0.114 ----- ----- ----- -0.136 RESID 15 (C): ----- 0.127 ----- ----- ----- 0.840 RESID 16 (C): ----- -0.181 ----- ----- ----- 0.924 RESID 17 (D): ----- -0.387 ----- ----- ----- 0.203 RESID 18 (P): ----- 0.349 ----- ----- ----- ----- RESID 19 (Y): ----- 0.694 ----- ----- ----- 1.275 RESID 20 (Y): ----- 0.028 ----- ----- ----- 0.379 RESID 21 (C): ----- -0.035 ----- ----- ----- -0.363 RESID 22 (S): ----- -0.551 ----- ----- ----- -0.150 RESID 23 (P): ----- 0.477 ----- ----- ----- ----- RESID 24 (P): ----- -0.541 ----- ----- ----- ----- RESID 25 (I): ----- -0.420 ----- ----- ----- -0.694 RESID 26 (Y): ----- -0.309 ----- ----- ----- -0.908 RESID 27 (G): ----- ----- ----- ----- ----- 0.240 RESID 28 (H): ----- 0.365 ----- ----- ----- 0.026 RESID 29 (C): ----- 0.364 ----- ----- ----- -0.014 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 31 Average Difference: 0.075 +/- 0.444 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: 0.592 ppm Count: 24 Average Difference: -0.189 +/- 0.573 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.334 4.334 4.490 -0.156 RESID 2 (V): H 9.114 9.114 8.264 0.850 RESID 3 (P): HA 4.419 4.419 4.347 0.072 RESID 4 (Q): HA 2.659 2.659 3.974 -1.315 RESID 4 (Q): H 7.676 7.676 7.600 0.076 RESID 5 (Y): HA 3.966 3.966 4.378 -0.412 RESID 5 (Y): H 9.487 9.487 8.741 0.746 RESID 6 (G): H 8.520 8.520 8.157 0.363 RESID 7 (V): HA 3.917 3.917 3.125 0.792 RESID 7 (V): H 8.178 8.178 7.254 0.924 RESID 8 (C): HA 4.954 4.954 4.725 0.229 RESID 8 (C): H 8.016 8.016 7.841 0.175 RESID 9 (D): HA 4.779 4.779 4.661 0.118 RESID 9 (D): H 8.509 8.509 7.939 0.570 RESID 10 (G): H 8.160 8.160 8.363 -0.203 RESID 11 (I): HA 4.158 4.158 4.393 -0.235 RESID 11 (I): H 8.264 8.264 8.461 -0.197 RESID 12 (I): HA 4.068 4.068 4.331 -0.263 RESID 12 (I): H 8.195 8.195 7.827 0.368 RESID 13 (N): HA 4.807 4.807 4.887 -0.080 RESID 13 (N): H 8.524 8.524 8.275 0.249 RESID 14 (Q): HA 4.478 4.478 4.338 0.140 RESID 14 (Q): H 8.524 8.524 8.723 -0.199 RESID 15 (C): HA 4.857 4.857 4.883 -0.026 RESID 15 (C): H 8.733 8.733 8.020 0.713 RESID 16 (C): HA 4.562 4.562 4.737 -0.175 RESID 16 (C): H 9.798 9.798 8.651 1.147 RESID 17 (D): HA 4.655 4.655 4.831 -0.176 RESID 17 (D): H 8.785 8.785 8.583 0.202 RESID 18 (P): HA 4.651 4.651 4.204 0.447 RESID 19 (Y): HA 4.608 4.608 3.718 0.890 RESID 19 (Y): H 8.512 8.512 7.007 1.505 RESID 20 (Y): HA 4.857 4.857 4.756 0.101 RESID 20 (Y): H 8.478 8.478 8.434 0.044 RESID 21 (C): HA 4.405 4.405 4.361 0.044 RESID 21 (C): H 8.527 8.527 8.480 0.047 RESID 22 (S): HA 4.657 4.657 5.119 -0.462 RESID 22 (S): H 8.559 8.559 8.721 -0.162 RESID 23 (P): HA 5.082 5.082 4.630 0.452 RESID 24 (P): HA 3.960 3.960 4.491 -0.531 RESID 25 (I): HA 3.737 3.737 4.149 -0.412 RESID 25 (I): H 7.609 7.609 8.310 -0.701 RESID 26 (Y): HA 4.723 4.723 4.989 -0.266 RESID 26 (Y): H 7.326 7.326 8.162 -0.836 RESID 27 (G): H 8.048 8.048 7.831 0.217 RESID 28 (H): HA 5.594 5.594 4.958 0.636 RESID 28 (H): H 8.125 8.125 8.105 0.020 RESID 29 (C): HA 4.778 4.778 4.604 0.174 RESID 29 (C): H 8.373 8.373 8.847 -0.474 N HA C CA CB H RESID 3 (P): ----- 0.072 ----- ----- ----- ----- RESID 4 (Q): ----- -1.315 ----- ----- ----- 0.076 RESID 5 (Y): ----- -0.412 ----- ----- ----- 0.746 RESID 6 (G): ----- ----- ----- ----- ----- 0.363 RESID 7 (V): ----- 0.792 ----- ----- ----- 0.924 RESID 8 (C): ----- 0.229 ----- ----- ----- 0.175 RESID 9 (D): ----- 0.118 ----- ----- ----- 0.570 RESID 10 (G): ----- ----- ----- ----- ----- -0.203 RESID 11 (I): ----- -0.235 ----- ----- ----- -0.197 RESID 12 (I): ----- -0.263 ----- ----- ----- 0.368 RESID 13 (N): ----- -0.080 ----- ----- ----- 0.249 RESID 14 (Q): ----- 0.140 ----- ----- ----- -0.199 RESID 15 (C): ----- -0.026 ----- ----- ----- 0.713 RESID 16 (C): ----- -0.175 ----- ----- ----- 1.147 RESID 17 (D): ----- -0.176 ----- ----- ----- 0.202 RESID 18 (P): ----- 0.447 ----- ----- ----- ----- RESID 19 (Y): ----- 0.890 ----- ----- ----- 1.505 RESID 20 (Y): ----- 0.101 ----- ----- ----- 0.044 RESID 21 (C): ----- 0.044 ----- ----- ----- 0.047 RESID 22 (S): ----- -0.462 ----- ----- ----- -0.162 RESID 23 (P): ----- 0.452 ----- ----- ----- ----- RESID 24 (P): ----- -0.531 ----- ----- ----- ----- RESID 25 (I): ----- -0.412 ----- ----- ----- -0.701 RESID 26 (Y): ----- -0.266 ----- ----- ----- -0.836 RESID 27 (G): ----- ----- ----- ----- ----- 0.217 RESID 28 (H): ----- 0.636 ----- ----- ----- 0.020 RESID 29 (C): ----- 0.174 ----- ----- ----- -0.474 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 31 Average Difference: 0.055 +/- 0.439 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: 24 Average Difference: -0.227 +/- 0.565 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.334 4.334 4.436 -0.102 RESID 2 (V): H 9.114 9.114 8.213 0.901 RESID 3 (P): HA 4.419 4.419 4.296 0.123 RESID 4 (Q): HA 2.659 2.659 4.056 -1.397 RESID 4 (Q): H 7.676 7.676 7.467 0.209 RESID 5 (Y): HA 3.966 3.966 3.470 0.496 RESID 5 (Y): H 9.487 9.487 8.355 1.132 RESID 6 (G): H 8.520 8.520 7.989 0.531 RESID 7 (V): HA 3.917 3.917 4.122 -0.205 RESID 7 (V): H 8.178 8.178 7.024 1.154 RESID 8 (C): HA 4.954 4.954 4.919 0.035 RESID 8 (C): H 8.016 8.016 8.260 -0.244 RESID 9 (D): HA 4.779 4.779 5.265 -0.486 RESID 9 (D): H 8.509 8.509 8.230 0.279 RESID 10 (G): H 8.160 8.160 8.439 -0.279 RESID 11 (I): HA 4.158 4.158 4.462 -0.304 RESID 11 (I): H 8.264 8.264 8.318 -0.054 RESID 12 (I): HA 4.068 4.068 4.245 -0.177 RESID 12 (I): H 8.195 8.195 8.351 -0.156 RESID 13 (N): HA 4.807 4.807 4.879 -0.072 RESID 13 (N): H 8.524 8.524 7.762 0.762 RESID 14 (Q): HA 4.478 4.478 4.384 0.094 RESID 14 (Q): H 8.524 8.524 8.832 -0.308 RESID 15 (C): HA 4.857 4.857 4.762 0.095 RESID 15 (C): H 8.733 8.733 7.720 1.013 RESID 16 (C): HA 4.562 4.562 4.784 -0.222 RESID 16 (C): H 9.798 9.798 8.852 0.946 RESID 17 (D): HA 4.655 4.655 4.898 -0.243 RESID 17 (D): H 8.785 8.785 8.761 0.024 RESID 18 (P): HA 4.651 4.651 4.127 0.524 RESID 19 (Y): HA 4.608 4.608 3.874 0.734 RESID 19 (Y): H 8.512 8.512 7.203 1.309 RESID 20 (Y): HA 4.857 4.857 4.948 -0.091 RESID 20 (Y): H 8.478 8.478 8.621 -0.143 RESID 21 (C): HA 4.405 4.405 4.397 0.008 RESID 21 (C): H 8.527 8.527 8.370 0.157 RESID 22 (S): HA 4.657 4.657 5.227 -0.570 RESID 22 (S): H 8.559 8.559 9.026 -0.467 RESID 23 (P): HA 5.082 5.082 4.675 0.407 RESID 24 (P): HA 3.960 3.960 4.439 -0.479 RESID 25 (I): HA 3.737 3.737 4.024 -0.287 RESID 25 (I): H 7.609 7.609 8.124 -0.515 RESID 26 (Y): HA 4.723 4.723 5.147 -0.424 RESID 26 (Y): H 7.326 7.326 7.855 -0.529 RESID 27 (G): H 8.048 8.048 7.904 0.144 RESID 28 (H): HA 5.594 5.594 5.016 0.578 RESID 28 (H): H 8.125 8.125 8.072 0.053 RESID 29 (C): HA 4.778 4.778 4.650 0.128 RESID 29 (C): H 8.373 8.373 8.758 -0.385 N HA C CA CB H RESID 3 (P): ----- 0.123 ----- ----- ----- ----- RESID 4 (Q): ----- -1.397 ----- ----- ----- 0.209 RESID 5 (Y): ----- 0.496 ----- ----- ----- 1.132 RESID 6 (G): ----- ----- ----- ----- ----- 0.531 RESID 7 (V): ----- -0.205 ----- ----- ----- 1.154 RESID 8 (C): ----- 0.035 ----- ----- ----- -0.244 RESID 9 (D): ----- -0.486 ----- ----- ----- 0.279 RESID 10 (G): ----- ----- ----- ----- ----- -0.279 RESID 11 (I): ----- -0.304 ----- ----- ----- -0.054 RESID 12 (I): ----- -0.177 ----- ----- ----- -0.156 RESID 13 (N): ----- -0.072 ----- ----- ----- 0.762 RESID 14 (Q): ----- 0.094 ----- ----- ----- -0.308 RESID 15 (C): ----- 0.095 ----- ----- ----- 1.013 RESID 16 (C): ----- -0.222 ----- ----- ----- 0.946 RESID 17 (D): ----- -0.243 ----- ----- ----- 0.024 RESID 18 (P): ----- 0.524 ----- ----- ----- ----- RESID 19 (Y): ----- 0.734 ----- ----- ----- 1.309 RESID 20 (Y): ----- -0.091 ----- ----- ----- -0.143 RESID 21 (C): ----- 0.008 ----- ----- ----- 0.157 RESID 22 (S): ----- -0.570 ----- ----- ----- -0.467 RESID 23 (P): ----- 0.407 ----- ----- ----- ----- RESID 24 (P): ----- -0.479 ----- ----- ----- ----- RESID 25 (I): ----- -0.287 ----- ----- ----- -0.515 RESID 26 (Y): ----- -0.424 ----- ----- ----- -0.529 RESID 27 (G): ----- ----- ----- ----- ----- 0.144 RESID 28 (H): ----- 0.578 ----- ----- ----- 0.053 RESID 29 (C): ----- 0.128 ----- ----- ----- -0.385 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 31 Average Difference: 0.087 +/- 0.416 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: 0.622 ppm Count: 24 Average Difference: -0.231 +/- 0.590 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.334 4.334 4.407 -0.072 RESID 2 (V): H 9.114 9.114 8.353 0.761 RESID 3 (P): HA 4.419 4.419 4.381 0.038 RESID 4 (Q): HA 2.659 2.659 3.960 -1.301 RESID 4 (Q): H 7.676 7.676 7.621 0.055 RESID 5 (Y): HA 3.966 3.966 4.332 -0.366 RESID 5 (Y): H 9.487 9.487 8.750 0.737 RESID 6 (G): H 8.520 8.520 8.167 0.353 RESID 7 (V): HA 3.917 3.917 3.162 0.755 RESID 7 (V): H 8.178 8.178 7.456 0.722 RESID 8 (C): HA 4.954 4.954 4.669 0.285 RESID 8 (C): H 8.016 8.016 7.744 0.272 RESID 9 (D): HA 4.779 4.779 4.663 0.116 RESID 9 (D): H 8.509 8.509 8.089 0.420 RESID 10 (G): H 8.160 8.160 8.338 -0.178 RESID 11 (I): HA 4.158 4.158 4.379 -0.221 RESID 11 (I): H 8.264 8.264 8.340 -0.076 RESID 12 (I): HA 4.068 4.068 4.221 -0.153 RESID 12 (I): H 8.195 8.195 7.971 0.224 RESID 13 (N): HA 4.807 4.807 4.828 -0.021 RESID 13 (N): H 8.524 8.524 8.131 0.393 RESID 14 (Q): HA 4.478 4.478 4.425 0.053 RESID 14 (Q): H 8.524 8.524 8.759 -0.235 RESID 15 (C): HA 4.857 4.857 4.851 0.006 RESID 15 (C): H 8.733 8.733 7.762 0.971 RESID 16 (C): HA 4.562 4.562 4.748 -0.186 RESID 16 (C): H 9.798 9.798 8.761 1.037 RESID 17 (D): HA 4.655 4.655 4.811 -0.156 RESID 17 (D): H 8.785 8.785 8.542 0.243 RESID 18 (P): HA 4.651 4.651 4.122 0.529 RESID 19 (Y): HA 4.608 4.608 3.916 0.692 RESID 19 (Y): H 8.512 8.512 7.015 1.497 RESID 20 (Y): HA 4.857 4.857 4.772 0.085 RESID 20 (Y): H 8.478 8.478 8.443 0.035 RESID 21 (C): HA 4.405 4.405 4.354 0.051 RESID 21 (C): H 8.527 8.527 8.304 0.223 RESID 22 (S): HA 4.657 4.657 5.105 -0.448 RESID 22 (S): H 8.559 8.559 8.795 -0.236 RESID 23 (P): HA 5.082 5.082 4.632 0.450 RESID 24 (P): HA 3.960 3.960 4.492 -0.532 RESID 25 (I): HA 3.737 3.737 4.155 -0.418 RESID 25 (I): H 7.609 7.609 8.287 -0.678 RESID 26 (Y): HA 4.723 4.723 4.896 -0.173 RESID 26 (Y): H 7.326 7.326 8.172 -0.846 RESID 27 (G): H 8.048 8.048 7.821 0.227 RESID 28 (H): HA 5.594 5.594 4.964 0.630 RESID 28 (H): H 8.125 8.125 8.091 0.034 RESID 29 (C): HA 4.778 4.778 4.619 0.159 RESID 29 (C): H 8.373 8.373 8.844 -0.471 N HA C CA CB H RESID 3 (P): ----- 0.038 ----- ----- ----- ----- RESID 4 (Q): ----- -1.301 ----- ----- ----- 0.055 RESID 5 (Y): ----- -0.366 ----- ----- ----- 0.737 RESID 6 (G): ----- ----- ----- ----- ----- 0.353 RESID 7 (V): ----- 0.755 ----- ----- ----- 0.722 RESID 8 (C): ----- 0.285 ----- ----- ----- 0.272 RESID 9 (D): ----- 0.116 ----- ----- ----- 0.420 RESID 10 (G): ----- ----- ----- ----- ----- -0.178 RESID 11 (I): ----- -0.221 ----- ----- ----- -0.076 RESID 12 (I): ----- -0.153 ----- ----- ----- 0.224 RESID 13 (N): ----- -0.021 ----- ----- ----- 0.393 RESID 14 (Q): ----- 0.053 ----- ----- ----- -0.235 RESID 15 (C): ----- 0.006 ----- ----- ----- 0.971 RESID 16 (C): ----- -0.186 ----- ----- ----- 1.037 RESID 17 (D): ----- -0.156 ----- ----- ----- 0.243 RESID 18 (P): ----- 0.529 ----- ----- ----- ----- RESID 19 (Y): ----- 0.692 ----- ----- ----- 1.497 RESID 20 (Y): ----- 0.085 ----- ----- ----- 0.035 RESID 21 (C): ----- 0.051 ----- ----- ----- 0.223 RESID 22 (S): ----- -0.448 ----- ----- ----- -0.236 RESID 23 (P): ----- 0.450 ----- ----- ----- ----- RESID 24 (P): ----- -0.532 ----- ----- ----- ----- RESID 25 (I): ----- -0.418 ----- ----- ----- -0.678 RESID 26 (Y): ----- -0.173 ----- ----- ----- -0.846 RESID 27 (G): ----- ----- ----- ----- ----- 0.227 RESID 28 (H): ----- 0.630 ----- ----- ----- 0.034 RESID 29 (C): ----- 0.159 ----- ----- ----- -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: 0.414 ppm Count: 31 Average Difference: 0.044 +/- 0.419 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: 24 Average Difference: -0.228 +/- 0.549 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.334 4.334 4.532 -0.198 RESID 2 (V): H 9.114 9.114 8.085 1.029 RESID 3 (P): HA 4.419 4.419 4.375 0.044 RESID 4 (Q): HA 2.659 2.659 3.960 -1.301 RESID 4 (Q): H 7.676 7.676 7.623 0.053 RESID 5 (Y): HA 3.966 3.966 4.335 -0.369 RESID 5 (Y): H 9.487 9.487 8.751 0.736 RESID 6 (G): H 8.520 8.520 8.155 0.365 RESID 7 (V): HA 3.917 3.917 3.152 0.765 RESID 7 (V): H 8.178 8.178 7.414 0.764 RESID 8 (C): HA 4.954 4.954 4.725 0.229 RESID 8 (C): H 8.016 8.016 7.838 0.178 RESID 9 (D): HA 4.779 4.779 4.675 0.104 RESID 9 (D): H 8.509 8.509 7.948 0.561 RESID 10 (G): H 8.160 8.160 8.288 -0.128 RESID 11 (I): HA 4.158 4.158 4.416 -0.258 RESID 11 (I): H 8.264 8.264 8.386 -0.122 RESID 12 (I): HA 4.068 4.068 4.302 -0.234 RESID 12 (I): H 8.195 8.195 8.018 0.177 RESID 13 (N): HA 4.807 4.807 4.903 -0.096 RESID 13 (N): H 8.524 8.524 8.231 0.293 RESID 14 (Q): HA 4.478 4.478 4.288 0.190 RESID 14 (Q): H 8.524 8.524 8.462 0.062 RESID 15 (C): HA 4.857 4.857 4.553 0.304 RESID 15 (C): H 8.733 8.733 8.290 0.443 RESID 16 (C): HA 4.562 4.562 4.649 -0.087 RESID 16 (C): H 9.798 9.798 8.548 1.250 RESID 17 (D): HA 4.655 4.655 4.843 -0.188 RESID 17 (D): H 8.785 8.785 8.595 0.190 RESID 18 (P): HA 4.651 4.651 4.224 0.427 RESID 19 (Y): HA 4.608 4.608 3.746 0.862 RESID 19 (Y): H 8.512 8.512 7.092 1.420 RESID 20 (Y): HA 4.857 4.857 4.726 0.131 RESID 20 (Y): H 8.478 8.478 8.470 0.008 RESID 21 (C): HA 4.405 4.405 4.355 0.050 RESID 21 (C): H 8.527 8.527 8.403 0.124 RESID 22 (S): HA 4.657 4.657 5.118 -0.461 RESID 22 (S): H 8.559 8.559 8.759 -0.200 RESID 23 (P): HA 5.082 5.082 4.630 0.452 RESID 24 (P): HA 3.960 3.960 4.491 -0.531 RESID 25 (I): HA 3.737 3.737 4.144 -0.407 RESID 25 (I): H 7.609 7.609 8.297 -0.688 RESID 26 (Y): HA 4.723 4.723 4.989 -0.266 RESID 26 (Y): H 7.326 7.326 8.154 -0.828 RESID 27 (G): H 8.048 8.048 7.823 0.225 RESID 28 (H): HA 5.594 5.594 4.963 0.631 RESID 28 (H): H 8.125 8.125 8.091 0.034 RESID 29 (C): HA 4.778 4.778 4.564 0.214 RESID 29 (C): H 8.373 8.373 8.858 -0.485 N HA C CA CB H RESID 3 (P): ----- 0.044 ----- ----- ----- ----- RESID 4 (Q): ----- -1.301 ----- ----- ----- 0.053 RESID 5 (Y): ----- -0.369 ----- ----- ----- 0.736 RESID 6 (G): ----- ----- ----- ----- ----- 0.365 RESID 7 (V): ----- 0.765 ----- ----- ----- 0.764 RESID 8 (C): ----- 0.229 ----- ----- ----- 0.178 RESID 9 (D): ----- 0.104 ----- ----- ----- 0.561 RESID 10 (G): ----- ----- ----- ----- ----- -0.128 RESID 11 (I): ----- -0.258 ----- ----- ----- -0.122 RESID 12 (I): ----- -0.234 ----- ----- ----- 0.177 RESID 13 (N): ----- -0.096 ----- ----- ----- 0.293 RESID 14 (Q): ----- 0.190 ----- ----- ----- 0.062 RESID 15 (C): ----- 0.304 ----- ----- ----- 0.443 RESID 16 (C): ----- -0.087 ----- ----- ----- 1.250 RESID 17 (D): ----- -0.188 ----- ----- ----- 0.190 RESID 18 (P): ----- 0.427 ----- ----- ----- ----- RESID 19 (Y): ----- 0.862 ----- ----- ----- 1.420 RESID 20 (Y): ----- 0.131 ----- ----- ----- 0.008 RESID 21 (C): ----- 0.050 ----- ----- ----- 0.124 RESID 22 (S): ----- -0.461 ----- ----- ----- -0.200 RESID 23 (P): ----- 0.452 ----- ----- ----- ----- RESID 24 (P): ----- -0.531 ----- ----- ----- ----- RESID 25 (I): ----- -0.407 ----- ----- ----- -0.688 RESID 26 (Y): ----- -0.266 ----- ----- ----- -0.828 RESID 27 (G): ----- ----- ----- ----- ----- 0.225 RESID 28 (H): ----- 0.631 ----- ----- ----- 0.034 RESID 29 (C): ----- 0.214 ----- ----- ----- -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: 0.432 ppm Count: 31 Average Difference: 0.041 +/- 0.438 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: 24 Average Difference: -0.227 +/- 0.547 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.334 4.334 4.505 -0.171 RESID 2 (V): H 9.114 9.114 8.175 0.939 RESID 3 (P): HA 4.419 4.419 4.339 0.080 RESID 4 (Q): HA 2.659 2.659 4.118 -1.459 RESID 4 (Q): H 7.676 7.676 7.589 0.087 RESID 5 (Y): HA 3.966 3.966 4.370 -0.404 RESID 5 (Y): H 9.487 9.487 8.721 0.766 RESID 6 (G): H 8.520 8.520 8.159 0.361 RESID 7 (V): HA 3.917 3.917 3.142 0.775 RESID 7 (V): H 8.178 8.178 7.307 0.871 RESID 8 (C): HA 4.954 4.954 4.746 0.208 RESID 8 (C): H 8.016 8.016 7.908 0.108 RESID 9 (D): HA 4.779 4.779 4.680 0.099 RESID 9 (D): H 8.509 8.509 7.945 0.564 RESID 10 (G): H 8.160 8.160 8.261 -0.101 RESID 11 (I): HA 4.158 4.158 4.520 -0.362 RESID 11 (I): H 8.264 8.264 8.319 -0.055 RESID 12 (I): HA 4.068 4.068 4.132 -0.064 RESID 12 (I): H 8.195 8.195 8.264 -0.069 RESID 13 (N): HA 4.807 4.807 4.753 0.054 RESID 13 (N): H 8.524 8.524 7.847 0.677 RESID 14 (Q): HA 4.478 4.478 4.392 0.086 RESID 14 (Q): H 8.524 8.524 8.604 -0.080 RESID 15 (C): HA 4.857 4.857 4.756 0.101 RESID 15 (C): H 8.733 8.733 8.125 0.608 RESID 16 (C): HA 4.562 4.562 4.649 -0.087 RESID 16 (C): H 9.798 9.798 8.652 1.146 RESID 17 (D): HA 4.655 4.655 4.811 -0.156 RESID 17 (D): H 8.785 8.785 8.546 0.239 RESID 18 (P): HA 4.651 4.651 4.112 0.539 RESID 19 (Y): HA 4.608 4.608 3.898 0.710 RESID 19 (Y): H 8.512 8.512 6.955 1.557 RESID 20 (Y): HA 4.857 4.857 4.765 0.092 RESID 20 (Y): H 8.478 8.478 8.441 0.037 RESID 21 (C): HA 4.405 4.405 4.348 0.057 RESID 21 (C): H 8.527 8.527 8.527 0.000 RESID 22 (S): HA 4.657 4.657 5.109 -0.452 RESID 22 (S): H 8.559 8.559 8.721 -0.162 RESID 23 (P): HA 5.082 5.082 4.629 0.453 RESID 24 (P): HA 3.960 3.960 4.490 -0.530 RESID 25 (I): HA 3.737 3.737 4.219 -0.482 RESID 25 (I): H 7.609 7.609 8.241 -0.632 RESID 26 (Y): HA 4.723 4.723 5.003 -0.280 RESID 26 (Y): H 7.326 7.326 8.169 -0.843 RESID 27 (G): H 8.048 8.048 7.820 0.228 RESID 28 (H): HA 5.594 5.594 4.954 0.640 RESID 28 (H): H 8.125 8.125 8.096 0.029 RESID 29 (C): HA 4.778 4.778 4.598 0.180 RESID 29 (C): H 8.373 8.373 8.848 -0.475 N HA C CA CB H RESID 3 (P): ----- 0.080 ----- ----- ----- ----- RESID 4 (Q): ----- -1.459 ----- ----- ----- 0.087 RESID 5 (Y): ----- -0.404 ----- ----- ----- 0.766 RESID 6 (G): ----- ----- ----- ----- ----- 0.361 RESID 7 (V): ----- 0.775 ----- ----- ----- 0.871 RESID 8 (C): ----- 0.208 ----- ----- ----- 0.108 RESID 9 (D): ----- 0.099 ----- ----- ----- 0.564 RESID 10 (G): ----- ----- ----- ----- ----- -0.101 RESID 11 (I): ----- -0.362 ----- ----- ----- -0.055 RESID 12 (I): ----- -0.064 ----- ----- ----- -0.069 RESID 13 (N): ----- 0.054 ----- ----- ----- 0.677 RESID 14 (Q): ----- 0.086 ----- ----- ----- -0.080 RESID 15 (C): ----- 0.101 ----- ----- ----- 0.608 RESID 16 (C): ----- -0.087 ----- ----- ----- 1.146 RESID 17 (D): ----- -0.156 ----- ----- ----- 0.239 RESID 18 (P): ----- 0.539 ----- ----- ----- ----- RESID 19 (Y): ----- 0.710 ----- ----- ----- 1.557 RESID 20 (Y): ----- 0.092 ----- ----- ----- 0.037 RESID 21 (C): ----- 0.057 ----- ----- ----- 0.000 RESID 22 (S): ----- -0.452 ----- ----- ----- -0.162 RESID 23 (P): ----- 0.453 ----- ----- ----- ----- RESID 24 (P): ----- -0.530 ----- ----- ----- ----- RESID 25 (I): ----- -0.482 ----- ----- ----- -0.632 RESID 26 (Y): ----- -0.280 ----- ----- ----- -0.843 RESID 27 (G): ----- ----- ----- ----- ----- 0.228 RESID 28 (H): ----- 0.640 ----- ----- ----- 0.029 RESID 29 (C): ----- 0.180 ----- ----- ----- -0.475 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 31 Average Difference: 0.055 +/- 0.447 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: 0.604 ppm Count: 24 Average Difference: -0.242 +/- 0.565 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.334 4.334 4.321 0.013 RESID 2 (V): H 9.114 9.114 8.132 0.982 RESID 3 (P): HA 4.419 4.419 4.384 0.035 RESID 4 (Q): HA 2.659 2.659 4.005 -1.346 RESID 4 (Q): H 7.676 7.676 7.526 0.150 RESID 5 (Y): HA 3.966 3.966 3.883 0.083 RESID 5 (Y): H 9.487 9.487 8.297 1.190 RESID 6 (G): H 8.520 8.520 7.748 0.772 RESID 7 (V): HA 3.917 3.917 3.885 0.032 RESID 7 (V): H 8.178 8.178 8.448 -0.270 RESID 8 (C): HA 4.954 4.954 4.818 0.136 RESID 8 (C): H 8.016 8.016 8.602 -0.586 RESID 9 (D): HA 4.779 4.779 4.765 0.014 RESID 9 (D): H 8.509 8.509 8.089 0.420 RESID 10 (G): H 8.160 8.160 8.021 0.139 RESID 11 (I): HA 4.158 4.158 4.345 -0.187 RESID 11 (I): H 8.264 8.264 8.333 -0.069 RESID 12 (I): HA 4.068 4.068 4.240 -0.172 RESID 12 (I): H 8.195 8.195 7.968 0.227 RESID 13 (N): HA 4.807 4.807 4.888 -0.080 RESID 13 (N): H 8.524 8.524 8.091 0.433 RESID 14 (Q): HA 4.478 4.478 4.367 0.111 RESID 14 (Q): H 8.524 8.524 8.854 -0.330 RESID 15 (C): HA 4.857 4.857 4.849 0.008 RESID 15 (C): H 8.733 8.733 7.825 0.908 RESID 16 (C): HA 4.562 4.562 4.761 -0.199 RESID 16 (C): H 9.798 9.798 8.655 1.143 RESID 17 (D): HA 4.655 4.655 4.871 -0.216 RESID 17 (D): H 8.785 8.785 8.607 0.178 RESID 18 (P): HA 4.651 4.651 4.186 0.465 RESID 19 (Y): HA 4.608 4.608 3.922 0.686 RESID 19 (Y): H 8.512 8.512 7.137 1.375 RESID 20 (Y): HA 4.857 4.857 4.758 0.099 RESID 20 (Y): H 8.478 8.478 7.893 0.585 RESID 21 (C): HA 4.405 4.405 4.342 0.063 RESID 21 (C): H 8.527 8.527 8.349 0.178 RESID 22 (S): HA 4.657 4.657 4.891 -0.234 RESID 22 (S): H 8.559 8.559 9.023 -0.464 RESID 23 (P): HA 5.082 5.082 4.711 0.371 RESID 24 (P): HA 3.960 3.960 4.398 -0.438 RESID 25 (I): HA 3.737 3.737 4.361 -0.624 RESID 25 (I): H 7.609 7.609 7.964 -0.355 RESID 26 (Y): HA 4.723 4.723 5.092 -0.369 RESID 26 (Y): H 7.326 7.326 8.260 -0.934 RESID 27 (G): H 8.048 8.048 7.704 0.344 RESID 28 (H): HA 5.594 5.594 5.047 0.547 RESID 28 (H): H 8.125 8.125 7.960 0.165 RESID 29 (C): HA 4.778 4.778 4.574 0.204 RESID 29 (C): H 8.373 8.373 8.509 -0.136 N HA C CA CB H RESID 3 (P): ----- 0.035 ----- ----- ----- ----- RESID 4 (Q): ----- -1.346 ----- ----- ----- 0.150 RESID 5 (Y): ----- 0.083 ----- ----- ----- 1.190 RESID 6 (G): ----- ----- ----- ----- ----- 0.772 RESID 7 (V): ----- 0.032 ----- ----- ----- -0.270 RESID 8 (C): ----- 0.136 ----- ----- ----- -0.586 RESID 9 (D): ----- 0.014 ----- ----- ----- 0.420 RESID 10 (G): ----- ----- ----- ----- ----- 0.139 RESID 11 (I): ----- -0.187 ----- ----- ----- -0.069 RESID 12 (I): ----- -0.172 ----- ----- ----- 0.227 RESID 13 (N): ----- -0.080 ----- ----- ----- 0.433 RESID 14 (Q): ----- 0.111 ----- ----- ----- -0.330 RESID 15 (C): ----- 0.008 ----- ----- ----- 0.908 RESID 16 (C): ----- -0.199 ----- ----- ----- 1.143 RESID 17 (D): ----- -0.216 ----- ----- ----- 0.178 RESID 18 (P): ----- 0.465 ----- ----- ----- ----- RESID 19 (Y): ----- 0.686 ----- ----- ----- 1.375 RESID 20 (Y): ----- 0.099 ----- ----- ----- 0.585 RESID 21 (C): ----- 0.063 ----- ----- ----- 0.178 RESID 22 (S): ----- -0.234 ----- ----- ----- -0.464 RESID 23 (P): ----- 0.371 ----- ----- ----- ----- RESID 24 (P): ----- -0.438 ----- ----- ----- ----- RESID 25 (I): ----- -0.624 ----- ----- ----- -0.355 RESID 26 (Y): ----- -0.369 ----- ----- ----- -0.934 RESID 27 (G): ----- ----- ----- ----- ----- 0.344 RESID 28 (H): ----- 0.547 ----- ----- ----- 0.165 RESID 29 (C): ----- 0.204 ----- ----- ----- -0.136 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 31 Average Difference: 0.061 +/- 0.380 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: 0.638 ppm Count: 24 Average Difference: -0.252 +/- 0.599 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.334 4.334 4.436 -0.102 RESID 2 (V): H 9.114 9.114 8.155 0.959 RESID 3 (P): HA 4.419 4.419 4.352 0.067 RESID 4 (Q): HA 2.659 2.659 4.139 -1.480 RESID 4 (Q): H 7.676 7.676 7.507 0.169 RESID 5 (Y): HA 3.966 3.966 4.291 -0.325 RESID 5 (Y): H 9.487 9.487 8.481 1.006 RESID 6 (G): H 8.520 8.520 8.127 0.393 RESID 7 (V): HA 3.917 3.917 3.472 0.445 RESID 7 (V): H 8.178 8.178 7.624 0.554 RESID 8 (C): HA 4.954 4.954 4.763 0.192 RESID 8 (C): H 8.016 8.016 7.841 0.175 RESID 9 (D): HA 4.779 4.779 4.756 0.023 RESID 9 (D): H 8.509 8.509 8.024 0.485 RESID 10 (G): H 8.160 8.160 8.459 -0.299 RESID 11 (I): HA 4.158 4.158 4.305 -0.147 RESID 11 (I): H 8.264 8.264 8.340 -0.076 RESID 12 (I): HA 4.068 4.068 4.265 -0.197 RESID 12 (I): H 8.195 8.195 7.957 0.238 RESID 13 (N): HA 4.807 4.807 4.879 -0.072 RESID 13 (N): H 8.524 8.524 8.087 0.437 RESID 14 (Q): HA 4.478 4.478 4.350 0.128 RESID 14 (Q): H 8.524 8.524 8.857 -0.333 RESID 15 (C): HA 4.857 4.857 4.753 0.104 RESID 15 (C): H 8.733 8.733 7.771 0.962 RESID 16 (C): HA 4.562 4.562 4.777 -0.215 RESID 16 (C): H 9.798 9.798 8.832 0.966 RESID 17 (D): HA 4.655 4.655 4.982 -0.327 RESID 17 (D): H 8.785 8.785 8.710 0.075 RESID 18 (P): HA 4.651 4.651 4.142 0.509 RESID 19 (Y): HA 4.608 4.608 3.947 0.661 RESID 19 (Y): H 8.512 8.512 7.099 1.413 RESID 20 (Y): HA 4.857 4.857 4.816 0.041 RESID 20 (Y): H 8.478 8.478 8.581 -0.103 RESID 21 (C): HA 4.405 4.405 4.303 0.102 RESID 21 (C): H 8.527 8.527 8.502 0.025 RESID 22 (S): HA 4.657 4.657 5.084 -0.427 RESID 22 (S): H 8.559 8.559 8.933 -0.374 RESID 23 (P): HA 5.082 5.082 4.636 0.446 RESID 24 (P): HA 3.960 3.960 4.496 -0.536 RESID 25 (I): HA 3.737 3.737 4.201 -0.464 RESID 25 (I): H 7.609 7.609 8.308 -0.699 RESID 26 (Y): HA 4.723 4.723 4.942 -0.219 RESID 26 (Y): H 7.326 7.326 8.325 -0.999 RESID 27 (G): H 8.048 8.048 7.820 0.228 RESID 28 (H): HA 5.594 5.594 4.854 0.740 RESID 28 (H): H 8.125 8.125 8.100 0.025 RESID 29 (C): HA 4.778 4.778 4.768 0.010 RESID 29 (C): H 8.373 8.373 8.811 -0.438 N HA C CA CB H RESID 3 (P): ----- 0.067 ----- ----- ----- ----- RESID 4 (Q): ----- -1.480 ----- ----- ----- 0.169 RESID 5 (Y): ----- -0.325 ----- ----- ----- 1.006 RESID 6 (G): ----- ----- ----- ----- ----- 0.393 RESID 7 (V): ----- 0.445 ----- ----- ----- 0.554 RESID 8 (C): ----- 0.192 ----- ----- ----- 0.175 RESID 9 (D): ----- 0.023 ----- ----- ----- 0.485 RESID 10 (G): ----- ----- ----- ----- ----- -0.299 RESID 11 (I): ----- -0.147 ----- ----- ----- -0.076 RESID 12 (I): ----- -0.197 ----- ----- ----- 0.238 RESID 13 (N): ----- -0.072 ----- ----- ----- 0.437 RESID 14 (Q): ----- 0.128 ----- ----- ----- -0.333 RESID 15 (C): ----- 0.104 ----- ----- ----- 0.962 RESID 16 (C): ----- -0.215 ----- ----- ----- 0.966 RESID 17 (D): ----- -0.327 ----- ----- ----- 0.075 RESID 18 (P): ----- 0.509 ----- ----- ----- ----- RESID 19 (Y): ----- 0.661 ----- ----- ----- 1.413 RESID 20 (Y): ----- 0.041 ----- ----- ----- -0.103 RESID 21 (C): ----- 0.102 ----- ----- ----- 0.025 RESID 22 (S): ----- -0.427 ----- ----- ----- -0.374 RESID 23 (P): ----- 0.446 ----- ----- ----- ----- RESID 24 (P): ----- -0.536 ----- ----- ----- ----- RESID 25 (I): ----- -0.464 ----- ----- ----- -0.699 RESID 26 (Y): ----- -0.219 ----- ----- ----- -0.999 RESID 27 (G): ----- ----- ----- ----- ----- 0.228 RESID 28 (H): ----- 0.740 ----- ----- ----- 0.025 RESID 29 (C): ----- 0.010 ----- ----- ----- -0.438 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 31 Average Difference: 0.054 +/- 0.422 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: 0.608 ppm Count: 24 Average Difference: -0.200 +/- 0.587 ppm