For BMRB entry 18924: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.541 0.376 RESID 2 (I): H 8.533 8.533 8.493 0.040 RESID 3 (V): HA 3.652 3.652 3.599 0.053 RESID 3 (V): H 8.123 8.123 8.088 0.035 RESID 4 (E): HA 4.242 4.242 3.955 0.287 RESID 4 (E): H 8.135 8.135 7.667 0.468 RESID 5 (Q): HA 4.095 4.095 4.084 0.011 RESID 5 (Q): H 8.277 8.277 8.205 0.072 RESID 6 (C): HA 4.945 4.945 4.766 0.179 RESID 6 (C): H 8.307 8.307 8.173 0.134 RESID 7 (C): HA 4.880 4.880 4.546 0.334 RESID 7 (C): H 8.307 8.307 8.004 0.303 RESID 8 (T): HA 4.096 4.096 4.375 -0.279 RESID 8 (T): H 8.242 8.242 8.337 -0.095 RESID 9 (S): HA 4.787 4.787 4.706 0.081 RESID 9 (S): H 7.453 7.453 7.646 -0.193 RESID 10 (I): HA 4.409 4.409 3.955 0.454 RESID 10 (I): H 7.831 7.831 8.269 -0.438 RESID 11 (C): HA 4.948 4.948 4.884 0.064 RESID 11 (C): H 9.663 9.663 8.463 1.200 RESID 12 (S): HA 4.621 4.621 4.688 -0.067 RESID 12 (S): H 8.777 8.777 9.155 -0.378 RESID 13 (L): HA 3.910 3.910 4.075 -0.165 RESID 13 (L): H 8.660 8.660 8.545 0.115 RESID 14 (Y): HA 4.190 4.190 4.394 -0.204 RESID 14 (Y): H 7.523 7.523 7.495 0.028 RESID 15 (Q): HA 4.006 4.006 4.347 -0.341 RESID 15 (Q): H 7.593 7.593 7.654 -0.061 RESID 16 (L): HA 4.207 4.207 4.264 -0.057 RESID 16 (L): H 8.168 8.168 8.491 -0.323 RESID 17 (E): HA 4.176 4.176 4.035 0.141 RESID 17 (E): H 8.113 8.113 8.363 -0.250 RESID 18 (N): HA 4.488 4.488 4.438 0.050 RESID 18 (N): H 7.478 7.478 7.951 -0.473 RESID 19 (Y): HA 4.535 4.535 4.513 0.022 RESID 19 (Y): H 7.928 7.928 7.858 0.070 RESID 20 (C): HA 4.697 4.697 4.359 0.338 RESID 20 (C): H 7.521 7.521 8.114 -0.593 N HA C CA CB H RESID 3 (V): ----- 0.053 ----- ----- ----- 0.035 RESID 4 (E): ----- 0.287 ----- ----- ----- 0.468 RESID 5 (Q): ----- 0.011 ----- ----- ----- 0.072 RESID 6 (C): ----- 0.179 ----- ----- ----- 0.134 RESID 7 (C): ----- 0.334 ----- ----- ----- 0.303 RESID 8 (T): ----- -0.279 ----- ----- ----- -0.095 RESID 9 (S): ----- 0.081 ----- ----- ----- -0.193 RESID 10 (I): ----- 0.454 ----- ----- ----- -0.438 RESID 11 (C): ----- 0.064 ----- ----- ----- 1.200 RESID 12 (S): ----- -0.067 ----- ----- ----- -0.378 RESID 13 (L): ----- -0.165 ----- ----- ----- 0.115 RESID 14 (Y): ----- -0.204 ----- ----- ----- 0.028 RESID 15 (Q): ----- -0.341 ----- ----- ----- -0.061 RESID 16 (L): ----- -0.057 ----- ----- ----- -0.323 RESID 17 (E): ----- 0.141 ----- ----- ----- -0.250 RESID 18 (N): ----- 0.050 ----- ----- ----- -0.473 RESID 19 (Y): ----- 0.022 ----- ----- ----- 0.070 RESID 20 (C): ----- 0.338 ----- ----- ----- -0.593 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 19 Average Difference: -0.067 +/- 0.225 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: 0.392 ppm Count: 19 Average Difference: 0.018 +/- 0.403 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.647 0.270 RESID 2 (I): H 8.533 8.533 7.809 0.724 RESID 3 (V): HA 3.652 3.652 3.811 -0.159 RESID 3 (V): H 8.123 8.123 7.960 0.163 RESID 4 (E): HA 4.242 4.242 4.189 0.053 RESID 4 (E): H 8.135 8.135 8.832 -0.697 RESID 5 (Q): HA 4.095 4.095 4.560 -0.465 RESID 5 (Q): H 8.277 8.277 7.674 0.603 RESID 6 (C): HA 4.945 4.945 4.899 0.046 RESID 6 (C): H 8.307 8.307 8.534 -0.227 RESID 7 (C): HA 4.880 4.880 4.458 0.422 RESID 7 (C): H 8.307 8.307 8.368 -0.061 RESID 8 (T): HA 4.096 4.096 4.346 -0.250 RESID 8 (T): H 8.242 8.242 8.151 0.091 RESID 9 (S): HA 4.787 4.787 4.681 0.106 RESID 9 (S): H 7.453 7.453 7.481 -0.028 RESID 10 (I): HA 4.409 4.409 4.055 0.354 RESID 10 (I): H 7.831 7.831 8.202 -0.371 RESID 11 (C): HA 4.948 4.948 5.004 -0.056 RESID 11 (C): H 9.663 9.663 8.403 1.260 RESID 12 (S): HA 4.621 4.621 4.746 -0.125 RESID 12 (S): H 8.777 8.777 8.815 -0.038 RESID 13 (L): HA 3.910 3.910 3.889 0.021 RESID 13 (L): H 8.660 8.660 8.680 -0.020 RESID 14 (Y): HA 4.190 4.190 4.174 0.016 RESID 14 (Y): H 7.523 7.523 7.819 -0.296 RESID 15 (Q): HA 4.006 4.006 3.938 0.068 RESID 15 (Q): H 7.593 7.593 7.568 0.025 RESID 16 (L): HA 4.207 4.207 4.185 0.022 RESID 16 (L): H 8.168 8.168 8.218 -0.050 RESID 17 (E): HA 4.176 4.176 3.990 0.186 RESID 17 (E): H 8.113 8.113 8.429 -0.316 RESID 18 (N): HA 4.488 4.488 4.625 -0.137 RESID 18 (N): H 7.478 7.478 7.648 -0.170 RESID 19 (Y): HA 4.535 4.535 4.549 -0.014 RESID 19 (Y): H 7.928 7.928 7.697 0.231 RESID 20 (C): HA 4.697 4.697 4.601 0.096 RESID 20 (C): H 7.521 7.521 7.884 -0.363 N HA C CA CB H RESID 3 (V): ----- -0.159 ----- ----- ----- 0.163 RESID 4 (E): ----- 0.053 ----- ----- ----- -0.697 RESID 5 (Q): ----- -0.465 ----- ----- ----- 0.603 RESID 6 (C): ----- 0.046 ----- ----- ----- -0.227 RESID 7 (C): ----- 0.422 ----- ----- ----- -0.061 RESID 8 (T): ----- -0.250 ----- ----- ----- 0.091 RESID 9 (S): ----- 0.106 ----- ----- ----- -0.028 RESID 10 (I): ----- 0.354 ----- ----- ----- -0.371 RESID 11 (C): ----- -0.056 ----- ----- ----- 1.260 RESID 12 (S): ----- -0.125 ----- ----- ----- -0.038 RESID 13 (L): ----- 0.021 ----- ----- ----- -0.020 RESID 14 (Y): ----- 0.016 ----- ----- ----- -0.296 RESID 15 (Q): ----- 0.068 ----- ----- ----- 0.025 RESID 16 (L): ----- 0.022 ----- ----- ----- -0.050 RESID 17 (E): ----- 0.186 ----- ----- ----- -0.316 RESID 18 (N): ----- -0.137 ----- ----- ----- -0.170 RESID 19 (Y): ----- -0.014 ----- ----- ----- 0.231 RESID 20 (C): ----- 0.096 ----- ----- ----- -0.363 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 19 Average Difference: -0.024 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.435 ppm Count: 19 Average Difference: -0.024 +/- 0.446 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.899 0.018 RESID 2 (I): H 8.533 8.533 8.278 0.255 RESID 3 (V): HA 3.652 3.652 3.730 -0.078 RESID 3 (V): H 8.123 8.123 7.988 0.135 RESID 4 (E): HA 4.242 4.242 4.140 0.102 RESID 4 (E): H 8.135 8.135 8.779 -0.644 RESID 5 (Q): HA 4.095 4.095 4.454 -0.359 RESID 5 (Q): H 8.277 8.277 7.688 0.589 RESID 6 (C): HA 4.945 4.945 4.908 0.037 RESID 6 (C): H 8.307 8.307 8.526 -0.219 RESID 7 (C): HA 4.880 4.880 4.581 0.299 RESID 7 (C): H 8.307 8.307 8.584 -0.277 RESID 8 (T): HA 4.096 4.096 4.207 -0.111 RESID 8 (T): H 8.242 8.242 7.784 0.458 RESID 9 (S): HA 4.787 4.787 4.654 0.133 RESID 9 (S): H 7.453 7.453 7.677 -0.224 RESID 10 (I): HA 4.409 4.409 4.020 0.389 RESID 10 (I): H 7.831 7.831 8.308 -0.477 RESID 11 (C): HA 4.948 4.948 4.855 0.093 RESID 11 (C): H 9.663 9.663 8.562 1.101 RESID 12 (S): HA 4.621 4.621 4.840 -0.219 RESID 12 (S): H 8.777 8.777 8.392 0.385 RESID 13 (L): HA 3.910 3.910 4.049 -0.139 RESID 13 (L): H 8.660 8.660 8.602 0.058 RESID 14 (Y): HA 4.190 4.190 4.718 -0.528 RESID 14 (Y): H 7.523 7.523 7.737 -0.214 RESID 15 (Q): HA 4.006 4.006 4.344 -0.338 RESID 15 (Q): H 7.593 7.593 7.824 -0.231 RESID 16 (L): HA 4.207 4.207 4.155 0.052 RESID 16 (L): H 8.168 8.168 7.985 0.183 RESID 17 (E): HA 4.176 4.176 4.039 0.137 RESID 17 (E): H 8.113 8.113 7.941 0.172 RESID 18 (N): HA 4.488 4.488 4.772 -0.284 RESID 18 (N): H 7.478 7.478 8.022 -0.544 RESID 19 (Y): HA 4.535 4.535 4.464 0.071 RESID 19 (Y): H 7.928 7.928 7.835 0.093 RESID 20 (C): HA 4.697 4.697 4.330 0.367 RESID 20 (C): H 7.521 7.521 8.531 -1.010 N HA C CA CB H RESID 3 (V): ----- -0.078 ----- ----- ----- 0.135 RESID 4 (E): ----- 0.102 ----- ----- ----- -0.644 RESID 5 (Q): ----- -0.359 ----- ----- ----- 0.589 RESID 6 (C): ----- 0.037 ----- ----- ----- -0.219 RESID 7 (C): ----- 0.299 ----- ----- ----- -0.277 RESID 8 (T): ----- -0.111 ----- ----- ----- 0.458 RESID 9 (S): ----- 0.133 ----- ----- ----- -0.224 RESID 10 (I): ----- 0.389 ----- ----- ----- -0.477 RESID 11 (C): ----- 0.093 ----- ----- ----- 1.101 RESID 12 (S): ----- -0.219 ----- ----- ----- 0.385 RESID 13 (L): ----- -0.139 ----- ----- ----- 0.058 RESID 14 (Y): ----- -0.528 ----- ----- ----- -0.214 RESID 15 (Q): ----- -0.338 ----- ----- ----- -0.231 RESID 16 (L): ----- 0.052 ----- ----- ----- 0.183 RESID 17 (E): ----- 0.137 ----- ----- ----- 0.172 RESID 18 (N): ----- -0.284 ----- ----- ----- -0.544 RESID 19 (Y): ----- 0.071 ----- ----- ----- 0.093 RESID 20 (C): ----- 0.367 ----- ----- ----- -1.010 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 19 Average Difference: 0.019 +/- 0.250 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: 0.476 ppm Count: 19 Average Difference: 0.022 +/- 0.489 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.356 0.561 RESID 2 (I): H 8.533 8.533 8.064 0.469 RESID 3 (V): HA 3.652 3.652 3.661 -0.009 RESID 3 (V): H 8.123 8.123 7.894 0.229 RESID 4 (E): HA 4.242 4.242 4.441 -0.200 RESID 4 (E): H 8.135 8.135 8.404 -0.269 RESID 5 (Q): HA 4.095 4.095 4.552 -0.457 RESID 5 (Q): H 8.277 8.277 7.835 0.442 RESID 6 (C): HA 4.945 4.945 4.804 0.141 RESID 6 (C): H 8.307 8.307 7.888 0.419 RESID 7 (C): HA 4.880 4.880 4.656 0.224 RESID 7 (C): H 8.307 8.307 8.225 0.082 RESID 8 (T): HA 4.096 4.096 3.948 0.148 RESID 8 (T): H 8.242 8.242 8.705 -0.463 RESID 9 (S): HA 4.787 4.787 4.689 0.098 RESID 9 (S): H 7.453 7.453 7.707 -0.254 RESID 10 (I): HA 4.409 4.409 4.035 0.374 RESID 10 (I): H 7.831 7.831 8.280 -0.449 RESID 11 (C): HA 4.948 4.948 4.851 0.097 RESID 11 (C): H 9.663 9.663 8.637 1.026 RESID 12 (S): HA 4.621 4.621 4.862 -0.241 RESID 12 (S): H 8.777 8.777 8.375 0.402 RESID 13 (L): HA 3.910 3.910 3.986 -0.076 RESID 13 (L): H 8.660 8.660 8.592 0.068 RESID 14 (Y): HA 4.190 4.190 4.177 0.013 RESID 14 (Y): H 7.523 7.523 7.780 -0.257 RESID 15 (Q): HA 4.006 4.006 4.065 -0.059 RESID 15 (Q): H 7.593 7.593 7.835 -0.242 RESID 16 (L): HA 4.207 4.207 4.191 0.016 RESID 16 (L): H 8.168 8.168 8.123 0.045 RESID 17 (E): HA 4.176 4.176 4.095 0.081 RESID 17 (E): H 8.113 8.113 8.354 -0.241 RESID 18 (N): HA 4.488 4.488 4.678 -0.190 RESID 18 (N): H 7.478 7.478 7.729 -0.251 RESID 19 (Y): HA 4.535 4.535 4.448 0.087 RESID 19 (Y): H 7.928 7.928 7.596 0.332 RESID 20 (C): HA 4.697 4.697 4.420 0.277 RESID 20 (C): H 7.521 7.521 8.297 -0.776 N HA C CA CB H RESID 3 (V): ----- -0.009 ----- ----- ----- 0.229 RESID 4 (E): ----- -0.200 ----- ----- ----- -0.269 RESID 5 (Q): ----- -0.457 ----- ----- ----- 0.442 RESID 6 (C): ----- 0.141 ----- ----- ----- 0.419 RESID 7 (C): ----- 0.224 ----- ----- ----- 0.082 RESID 8 (T): ----- 0.148 ----- ----- ----- -0.463 RESID 9 (S): ----- 0.098 ----- ----- ----- -0.254 RESID 10 (I): ----- 0.374 ----- ----- ----- -0.449 RESID 11 (C): ----- 0.097 ----- ----- ----- 1.026 RESID 12 (S): ----- -0.241 ----- ----- ----- 0.402 RESID 13 (L): ----- -0.076 ----- ----- ----- 0.068 RESID 14 (Y): ----- 0.013 ----- ----- ----- -0.257 RESID 15 (Q): ----- -0.059 ----- ----- ----- -0.242 RESID 16 (L): ----- 0.016 ----- ----- ----- 0.045 RESID 17 (E): ----- 0.081 ----- ----- ----- -0.241 RESID 18 (N): ----- -0.190 ----- ----- ----- -0.251 RESID 19 (Y): ----- 0.087 ----- ----- ----- 0.332 RESID 20 (C): ----- 0.277 ----- ----- ----- -0.776 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 19 Average Difference: -0.047 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 19 Average Difference: -0.016 +/- 0.433 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.294 0.623 RESID 2 (I): H 8.533 8.533 8.078 0.455 RESID 3 (V): HA 3.652 3.652 3.635 0.017 RESID 3 (V): H 8.123 8.123 7.963 0.160 RESID 4 (E): HA 4.242 4.242 4.163 0.079 RESID 4 (E): H 8.135 8.135 7.937 0.198 RESID 5 (Q): HA 4.095 4.095 4.375 -0.280 RESID 5 (Q): H 8.277 8.277 7.843 0.434 RESID 6 (C): HA 4.945 4.945 4.981 -0.036 RESID 6 (C): H 8.307 8.307 7.933 0.374 RESID 7 (C): HA 4.880 4.880 4.571 0.309 RESID 7 (C): H 8.307 8.307 8.601 -0.294 RESID 8 (T): HA 4.096 4.096 4.127 -0.031 RESID 8 (T): H 8.242 8.242 7.971 0.271 RESID 9 (S): HA 4.787 4.787 4.690 0.097 RESID 9 (S): H 7.453 7.453 7.702 -0.249 RESID 10 (I): HA 4.409 4.409 3.937 0.472 RESID 10 (I): H 7.831 7.831 8.303 -0.472 RESID 11 (C): HA 4.948 4.948 5.118 -0.170 RESID 11 (C): H 9.663 9.663 8.568 1.095 RESID 12 (S): HA 4.621 4.621 4.759 -0.138 RESID 12 (S): H 8.777 8.777 8.841 -0.064 RESID 13 (L): HA 3.910 3.910 4.109 -0.199 RESID 13 (L): H 8.660 8.660 8.547 0.113 RESID 14 (Y): HA 4.190 4.190 4.575 -0.385 RESID 14 (Y): H 7.523 7.523 7.940 -0.417 RESID 15 (Q): HA 4.006 4.006 4.066 -0.060 RESID 15 (Q): H 7.593 7.593 7.954 -0.361 RESID 16 (L): HA 4.207 4.207 4.447 -0.240 RESID 16 (L): H 8.168 8.168 8.090 0.078 RESID 17 (E): HA 4.176 4.176 3.968 0.208 RESID 17 (E): H 8.113 8.113 8.748 -0.635 RESID 18 (N): HA 4.488 4.488 4.604 -0.116 RESID 18 (N): H 7.478 7.478 7.815 -0.337 RESID 19 (Y): HA 4.535 4.535 4.526 0.009 RESID 19 (Y): H 7.928 7.928 7.676 0.252 RESID 20 (C): HA 4.697 4.697 4.408 0.289 RESID 20 (C): H 7.521 7.521 7.948 -0.427 N HA C CA CB H RESID 3 (V): ----- 0.017 ----- ----- ----- 0.160 RESID 4 (E): ----- 0.079 ----- ----- ----- 0.198 RESID 5 (Q): ----- -0.280 ----- ----- ----- 0.434 RESID 6 (C): ----- -0.036 ----- ----- ----- 0.374 RESID 7 (C): ----- 0.309 ----- ----- ----- -0.294 RESID 8 (T): ----- -0.031 ----- ----- ----- 0.271 RESID 9 (S): ----- 0.097 ----- ----- ----- -0.249 RESID 10 (I): ----- 0.472 ----- ----- ----- -0.472 RESID 11 (C): ----- -0.170 ----- ----- ----- 1.095 RESID 12 (S): ----- -0.138 ----- ----- ----- -0.064 RESID 13 (L): ----- -0.199 ----- ----- ----- 0.113 RESID 14 (Y): ----- -0.385 ----- ----- ----- -0.417 RESID 15 (Q): ----- -0.060 ----- ----- ----- -0.361 RESID 16 (L): ----- -0.240 ----- ----- ----- 0.078 RESID 17 (E): ----- 0.208 ----- ----- ----- -0.635 RESID 18 (N): ----- -0.116 ----- ----- ----- -0.337 RESID 19 (Y): ----- 0.009 ----- ----- ----- 0.252 RESID 20 (C): ----- 0.289 ----- ----- ----- -0.427 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 19 Average Difference: -0.024 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 19 Average Difference: -0.009 +/- 0.430 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.524 0.393 RESID 2 (I): H 8.533 8.533 8.314 0.219 RESID 3 (V): HA 3.652 3.652 3.548 0.104 RESID 3 (V): H 8.123 8.123 8.238 -0.115 RESID 4 (E): HA 4.242 4.242 4.135 0.107 RESID 4 (E): H 8.135 8.135 8.003 0.132 RESID 5 (Q): HA 4.095 4.095 4.464 -0.369 RESID 5 (Q): H 8.277 8.277 7.822 0.455 RESID 6 (C): HA 4.945 4.945 4.993 -0.048 RESID 6 (C): H 8.307 8.307 8.297 0.010 RESID 7 (C): HA 4.880 4.880 4.551 0.329 RESID 7 (C): H 8.307 8.307 8.556 -0.249 RESID 8 (T): HA 4.096 4.096 4.197 -0.101 RESID 8 (T): H 8.242 8.242 8.016 0.226 RESID 9 (S): HA 4.787 4.787 4.657 0.130 RESID 9 (S): H 7.453 7.453 7.484 -0.031 RESID 10 (I): HA 4.409 4.409 3.993 0.416 RESID 10 (I): H 7.831 7.831 8.214 -0.383 RESID 11 (C): HA 4.948 4.948 4.924 0.024 RESID 11 (C): H 9.663 9.663 8.433 1.230 RESID 12 (S): HA 4.621 4.621 4.806 -0.185 RESID 12 (S): H 8.777 8.777 8.878 -0.101 RESID 13 (L): HA 3.910 3.910 4.085 -0.175 RESID 13 (L): H 8.660 8.660 8.468 0.192 RESID 14 (Y): HA 4.190 4.190 4.629 -0.439 RESID 14 (Y): H 7.523 7.523 7.764 -0.241 RESID 15 (Q): HA 4.006 4.006 4.199 -0.193 RESID 15 (Q): H 7.593 7.593 7.752 -0.159 RESID 16 (L): HA 4.207 4.207 4.260 -0.053 RESID 16 (L): H 8.168 8.168 8.148 0.020 RESID 17 (E): HA 4.176 4.176 4.004 0.172 RESID 17 (E): H 8.113 8.113 8.352 -0.239 RESID 18 (N): HA 4.488 4.488 4.510 -0.022 RESID 18 (N): H 7.478 7.478 7.910 -0.432 RESID 19 (Y): HA 4.535 4.535 4.535 0.000 RESID 19 (Y): H 7.928 7.928 7.735 0.193 RESID 20 (C): HA 4.697 4.697 4.370 0.327 RESID 20 (C): H 7.521 7.521 8.144 -0.623 N HA C CA CB H RESID 3 (V): ----- 0.104 ----- ----- ----- -0.115 RESID 4 (E): ----- 0.107 ----- ----- ----- 0.132 RESID 5 (Q): ----- -0.369 ----- ----- ----- 0.455 RESID 6 (C): ----- -0.048 ----- ----- ----- 0.010 RESID 7 (C): ----- 0.329 ----- ----- ----- -0.249 RESID 8 (T): ----- -0.101 ----- ----- ----- 0.226 RESID 9 (S): ----- 0.130 ----- ----- ----- -0.031 RESID 10 (I): ----- 0.416 ----- ----- ----- -0.383 RESID 11 (C): ----- 0.024 ----- ----- ----- 1.230 RESID 12 (S): ----- -0.185 ----- ----- ----- -0.101 RESID 13 (L): ----- -0.175 ----- ----- ----- 0.192 RESID 14 (Y): ----- -0.439 ----- ----- ----- -0.241 RESID 15 (Q): ----- -0.193 ----- ----- ----- -0.159 RESID 16 (L): ----- -0.053 ----- ----- ----- 0.020 RESID 17 (E): ----- 0.172 ----- ----- ----- -0.239 RESID 18 (N): ----- -0.022 ----- ----- ----- -0.432 RESID 19 (Y): ----- 0.000 ----- ----- ----- 0.193 RESID 20 (C): ----- 0.327 ----- ----- ----- -0.623 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 19 Average Difference: -0.022 +/- 0.241 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: 0.388 ppm Count: 19 Average Difference: -0.005 +/- 0.398 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.443 0.474 RESID 2 (I): H 8.533 8.533 8.301 0.232 RESID 3 (V): HA 3.652 3.652 3.684 -0.032 RESID 3 (V): H 8.123 8.123 7.927 0.196 RESID 4 (E): HA 4.242 4.242 4.160 0.082 RESID 4 (E): H 8.135 8.135 8.674 -0.539 RESID 5 (Q): HA 4.095 4.095 4.452 -0.357 RESID 5 (Q): H 8.277 8.277 7.613 0.664 RESID 6 (C): HA 4.945 4.945 5.023 -0.078 RESID 6 (C): H 8.307 8.307 8.423 -0.116 RESID 7 (C): HA 4.880 4.880 4.408 0.472 RESID 7 (C): H 8.307 8.307 8.441 -0.134 RESID 8 (T): HA 4.096 4.096 4.141 -0.045 RESID 8 (T): H 8.242 8.242 7.955 0.287 RESID 9 (S): HA 4.787 4.787 4.696 0.091 RESID 9 (S): H 7.453 7.453 7.529 -0.076 RESID 10 (I): HA 4.409 4.409 4.003 0.406 RESID 10 (I): H 7.831 7.831 8.222 -0.391 RESID 11 (C): HA 4.948 4.948 4.843 0.105 RESID 11 (C): H 9.663 9.663 8.537 1.126 RESID 12 (S): HA 4.621 4.621 4.870 -0.249 RESID 12 (S): H 8.777 8.777 8.328 0.449 RESID 13 (L): HA 3.910 3.910 4.143 -0.233 RESID 13 (L): H 8.660 8.660 8.547 0.113 RESID 14 (Y): HA 4.190 4.190 4.441 -0.251 RESID 14 (Y): H 7.523 7.523 7.900 -0.377 RESID 15 (Q): HA 4.006 4.006 4.280 -0.274 RESID 15 (Q): H 7.593 7.593 7.747 -0.154 RESID 16 (L): HA 4.207 4.207 4.275 -0.068 RESID 16 (L): H 8.168 8.168 8.655 -0.487 RESID 17 (E): HA 4.176 4.176 3.960 0.216 RESID 17 (E): H 8.113 8.113 8.397 -0.284 RESID 18 (N): HA 4.488 4.488 4.649 -0.161 RESID 18 (N): H 7.478 7.478 7.901 -0.423 RESID 19 (Y): HA 4.535 4.535 4.501 0.034 RESID 19 (Y): H 7.928 7.928 7.751 0.177 RESID 20 (C): HA 4.697 4.697 4.353 0.344 RESID 20 (C): H 7.521 7.521 8.111 -0.590 N HA C CA CB H RESID 3 (V): ----- -0.032 ----- ----- ----- 0.196 RESID 4 (E): ----- 0.082 ----- ----- ----- -0.539 RESID 5 (Q): ----- -0.357 ----- ----- ----- 0.664 RESID 6 (C): ----- -0.078 ----- ----- ----- -0.116 RESID 7 (C): ----- 0.472 ----- ----- ----- -0.134 RESID 8 (T): ----- -0.045 ----- ----- ----- 0.287 RESID 9 (S): ----- 0.091 ----- ----- ----- -0.076 RESID 10 (I): ----- 0.406 ----- ----- ----- -0.391 RESID 11 (C): ----- 0.105 ----- ----- ----- 1.126 RESID 12 (S): ----- -0.249 ----- ----- ----- 0.449 RESID 13 (L): ----- -0.233 ----- ----- ----- 0.113 RESID 14 (Y): ----- -0.251 ----- ----- ----- -0.377 RESID 15 (Q): ----- -0.274 ----- ----- ----- -0.154 RESID 16 (L): ----- -0.068 ----- ----- ----- -0.487 RESID 17 (E): ----- 0.216 ----- ----- ----- -0.284 RESID 18 (N): ----- -0.161 ----- ----- ----- -0.423 RESID 19 (Y): ----- 0.034 ----- ----- ----- 0.177 RESID 20 (C): ----- 0.344 ----- ----- ----- -0.590 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 19 Average Difference: -0.025 +/- 0.260 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: 0.436 ppm Count: 19 Average Difference: 0.017 +/- 0.448 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.210 0.707 RESID 2 (I): H 8.533 8.533 8.181 0.352 RESID 3 (V): HA 3.652 3.652 3.528 0.124 RESID 3 (V): H 8.123 8.123 8.023 0.100 RESID 4 (E): HA 4.242 4.242 4.126 0.116 RESID 4 (E): H 8.135 8.135 8.368 -0.233 RESID 5 (Q): HA 4.095 4.095 4.397 -0.302 RESID 5 (Q): H 8.277 8.277 7.606 0.671 RESID 6 (C): HA 4.945 4.945 4.883 0.062 RESID 6 (C): H 8.307 8.307 8.074 0.233 RESID 7 (C): HA 4.880 4.880 4.273 0.607 RESID 7 (C): H 8.307 8.307 8.706 -0.399 RESID 8 (T): HA 4.096 4.096 4.264 -0.168 RESID 8 (T): H 8.242 8.242 8.303 -0.061 RESID 9 (S): HA 4.787 4.787 4.680 0.107 RESID 9 (S): H 7.453 7.453 7.652 -0.199 RESID 10 (I): HA 4.409 4.409 4.024 0.385 RESID 10 (I): H 7.831 7.831 8.301 -0.470 RESID 11 (C): HA 4.948 4.948 5.260 -0.312 RESID 11 (C): H 9.663 9.663 8.581 1.082 RESID 12 (S): HA 4.621 4.621 4.858 -0.237 RESID 12 (S): H 8.777 8.777 8.701 0.076 RESID 13 (L): HA 3.910 3.910 4.002 -0.092 RESID 13 (L): H 8.660 8.660 8.619 0.041 RESID 14 (Y): HA 4.190 4.190 4.176 0.014 RESID 14 (Y): H 7.523 7.523 7.739 -0.216 RESID 15 (Q): HA 4.006 4.006 3.947 0.059 RESID 15 (Q): H 7.593 7.593 7.797 -0.204 RESID 16 (L): HA 4.207 4.207 4.061 0.146 RESID 16 (L): H 8.168 8.168 8.080 0.088 RESID 17 (E): HA 4.176 4.176 3.939 0.237 RESID 17 (E): H 8.113 8.113 8.678 -0.565 RESID 18 (N): HA 4.488 4.488 4.529 -0.041 RESID 18 (N): H 7.478 7.478 7.562 -0.084 RESID 19 (Y): HA 4.535 4.535 4.462 0.073 RESID 19 (Y): H 7.928 7.928 7.710 0.218 RESID 20 (C): HA 4.697 4.697 4.356 0.341 RESID 20 (C): H 7.521 7.521 8.261 -0.740 N HA C CA CB H RESID 3 (V): ----- 0.124 ----- ----- ----- 0.100 RESID 4 (E): ----- 0.116 ----- ----- ----- -0.233 RESID 5 (Q): ----- -0.302 ----- ----- ----- 0.671 RESID 6 (C): ----- 0.062 ----- ----- ----- 0.233 RESID 7 (C): ----- 0.607 ----- ----- ----- -0.399 RESID 8 (T): ----- -0.168 ----- ----- ----- -0.061 RESID 9 (S): ----- 0.107 ----- ----- ----- -0.199 RESID 10 (I): ----- 0.385 ----- ----- ----- -0.470 RESID 11 (C): ----- -0.312 ----- ----- ----- 1.082 RESID 12 (S): ----- -0.237 ----- ----- ----- 0.076 RESID 13 (L): ----- -0.092 ----- ----- ----- 0.041 RESID 14 (Y): ----- 0.014 ----- ----- ----- -0.216 RESID 15 (Q): ----- 0.059 ----- ----- ----- -0.204 RESID 16 (L): ----- 0.146 ----- ----- ----- 0.088 RESID 17 (E): ----- 0.237 ----- ----- ----- -0.565 RESID 18 (N): ----- -0.041 ----- ----- ----- -0.084 RESID 19 (Y): ----- 0.073 ----- ----- ----- 0.218 RESID 20 (C): ----- 0.341 ----- ----- ----- -0.740 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 19 Average Difference: -0.096 +/- 0.276 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: 0.418 ppm Count: 19 Average Difference: 0.016 +/- 0.429 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.459 0.458 RESID 2 (I): H 8.533 8.533 8.078 0.455 RESID 3 (V): HA 3.652 3.652 3.618 0.034 RESID 3 (V): H 8.123 8.123 7.927 0.196 RESID 4 (E): HA 4.242 4.242 4.079 0.163 RESID 4 (E): H 8.135 8.135 8.793 -0.658 RESID 5 (Q): HA 4.095 4.095 4.306 -0.211 RESID 5 (Q): H 8.277 8.277 7.651 0.626 RESID 6 (C): HA 4.945 4.945 4.891 0.054 RESID 6 (C): H 8.307 8.307 8.298 0.009 RESID 7 (C): HA 4.880 4.880 4.350 0.530 RESID 7 (C): H 8.307 8.307 8.709 -0.402 RESID 8 (T): HA 4.096 4.096 4.394 -0.298 RESID 8 (T): H 8.242 8.242 8.140 0.102 RESID 9 (S): HA 4.787 4.787 4.740 0.047 RESID 9 (S): H 7.453 7.453 7.819 -0.366 RESID 10 (I): HA 4.409 4.409 4.094 0.315 RESID 10 (I): H 7.831 7.831 8.256 -0.425 RESID 11 (C): HA 4.948 4.948 5.143 -0.195 RESID 11 (C): H 9.663 9.663 8.496 1.167 RESID 12 (S): HA 4.621 4.621 4.880 -0.259 RESID 12 (S): H 8.777 8.777 8.536 0.241 RESID 13 (L): HA 3.910 3.910 4.105 -0.195 RESID 13 (L): H 8.660 8.660 8.644 0.016 RESID 14 (Y): HA 4.190 4.190 4.124 0.066 RESID 14 (Y): H 7.523 7.523 7.739 -0.216 RESID 15 (Q): HA 4.006 4.006 3.957 0.049 RESID 15 (Q): H 7.593 7.593 7.829 -0.236 RESID 16 (L): HA 4.207 4.207 4.120 0.087 RESID 16 (L): H 8.168 8.168 7.849 0.319 RESID 17 (E): HA 4.176 4.176 4.017 0.159 RESID 17 (E): H 8.113 8.113 8.461 -0.348 RESID 18 (N): HA 4.488 4.488 4.568 -0.080 RESID 18 (N): H 7.478 7.478 7.609 -0.131 RESID 19 (Y): HA 4.535 4.535 4.392 0.143 RESID 19 (Y): H 7.928 7.928 7.798 0.130 RESID 20 (C): HA 4.697 4.697 4.262 0.435 RESID 20 (C): H 7.521 7.521 8.151 -0.630 N HA C CA CB H RESID 3 (V): ----- 0.034 ----- ----- ----- 0.196 RESID 4 (E): ----- 0.163 ----- ----- ----- -0.658 RESID 5 (Q): ----- -0.211 ----- ----- ----- 0.626 RESID 6 (C): ----- 0.054 ----- ----- ----- 0.009 RESID 7 (C): ----- 0.530 ----- ----- ----- -0.402 RESID 8 (T): ----- -0.298 ----- ----- ----- 0.102 RESID 9 (S): ----- 0.047 ----- ----- ----- -0.366 RESID 10 (I): ----- 0.315 ----- ----- ----- -0.425 RESID 11 (C): ----- -0.195 ----- ----- ----- 1.167 RESID 12 (S): ----- -0.259 ----- ----- ----- 0.241 RESID 13 (L): ----- -0.195 ----- ----- ----- 0.016 RESID 14 (Y): ----- 0.066 ----- ----- ----- -0.216 RESID 15 (Q): ----- 0.049 ----- ----- ----- -0.236 RESID 16 (L): ----- 0.087 ----- ----- ----- 0.319 RESID 17 (E): ----- 0.159 ----- ----- ----- -0.348 RESID 18 (N): ----- -0.080 ----- ----- ----- -0.131 RESID 19 (Y): ----- 0.143 ----- ----- ----- 0.130 RESID 20 (C): ----- 0.435 ----- ----- ----- -0.630 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 19 Average Difference: -0.068 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 19 Average Difference: 0.008 +/- 0.455 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.026 0.891 RESID 2 (I): H 8.533 8.533 8.424 0.109 RESID 3 (V): HA 3.652 3.652 3.535 0.117 RESID 3 (V): H 8.123 8.123 7.915 0.208 RESID 4 (E): HA 4.242 4.242 4.023 0.219 RESID 4 (E): H 8.135 8.135 7.746 0.389 RESID 5 (Q): HA 4.095 4.095 4.068 0.027 RESID 5 (Q): H 8.277 8.277 8.231 0.046 RESID 6 (C): HA 4.945 4.945 4.781 0.164 RESID 6 (C): H 8.307 8.307 8.217 0.090 RESID 7 (C): HA 4.880 4.880 4.385 0.495 RESID 7 (C): H 8.307 8.307 7.989 0.318 RESID 8 (T): HA 4.096 4.096 4.334 -0.238 RESID 8 (T): H 8.242 8.242 8.295 -0.053 RESID 9 (S): HA 4.787 4.787 4.696 0.091 RESID 9 (S): H 7.453 7.453 7.628 -0.175 RESID 10 (I): HA 4.409 4.409 4.044 0.365 RESID 10 (I): H 7.831 7.831 8.205 -0.374 RESID 11 (C): HA 4.948 4.948 4.999 -0.051 RESID 11 (C): H 9.663 9.663 8.463 1.200 RESID 12 (S): HA 4.621 4.621 4.732 -0.111 RESID 12 (S): H 8.777 8.777 8.813 -0.036 RESID 13 (L): HA 3.910 3.910 4.106 -0.196 RESID 13 (L): H 8.660 8.660 8.677 -0.017 RESID 14 (Y): HA 4.190 4.190 4.202 -0.012 RESID 14 (Y): H 7.523 7.523 7.696 -0.173 RESID 15 (Q): HA 4.006 4.006 3.709 0.297 RESID 15 (Q): H 7.593 7.593 7.871 -0.278 RESID 16 (L): HA 4.207 4.207 4.154 0.053 RESID 16 (L): H 8.168 8.168 8.247 -0.079 RESID 17 (E): HA 4.176 4.176 4.049 0.127 RESID 17 (E): H 8.113 8.113 8.239 -0.126 RESID 18 (N): HA 4.488 4.488 4.532 -0.044 RESID 18 (N): H 7.478 7.478 8.015 -0.537 RESID 19 (Y): HA 4.535 4.535 4.416 0.119 RESID 19 (Y): H 7.928 7.928 8.030 -0.102 RESID 20 (C): HA 4.697 4.697 4.450 0.247 RESID 20 (C): H 7.521 7.521 7.979 -0.458 N HA C CA CB H RESID 3 (V): ----- 0.117 ----- ----- ----- 0.208 RESID 4 (E): ----- 0.219 ----- ----- ----- 0.389 RESID 5 (Q): ----- 0.027 ----- ----- ----- 0.046 RESID 6 (C): ----- 0.164 ----- ----- ----- 0.090 RESID 7 (C): ----- 0.495 ----- ----- ----- 0.318 RESID 8 (T): ----- -0.238 ----- ----- ----- -0.053 RESID 9 (S): ----- 0.091 ----- ----- ----- -0.175 RESID 10 (I): ----- 0.365 ----- ----- ----- -0.374 RESID 11 (C): ----- -0.051 ----- ----- ----- 1.200 RESID 12 (S): ----- -0.111 ----- ----- ----- -0.036 RESID 13 (L): ----- -0.196 ----- ----- ----- -0.017 RESID 14 (Y): ----- -0.012 ----- ----- ----- -0.173 RESID 15 (Q): ----- 0.297 ----- ----- ----- -0.278 RESID 16 (L): ----- 0.053 ----- ----- ----- -0.079 RESID 17 (E): ----- 0.127 ----- ----- ----- -0.126 RESID 18 (N): ----- -0.044 ----- ----- ----- -0.537 RESID 19 (Y): ----- 0.119 ----- ----- ----- -0.102 RESID 20 (C): ----- 0.247 ----- ----- ----- -0.458 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 19 Average Difference: -0.135 +/- 0.260 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: 0.368 ppm Count: 19 Average Difference: 0.003 +/- 0.378 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.235 0.682 RESID 2 (I): H 8.533 8.533 8.246 0.287 RESID 3 (V): HA 3.652 3.652 3.529 0.123 RESID 3 (V): H 8.123 8.123 8.234 -0.111 RESID 4 (E): HA 4.242 4.242 4.039 0.203 RESID 4 (E): H 8.135 8.135 7.861 0.274 RESID 5 (Q): HA 4.095 4.095 4.220 -0.125 RESID 5 (Q): H 8.277 8.277 7.995 0.282 RESID 6 (C): HA 4.945 4.945 4.870 0.075 RESID 6 (C): H 8.307 8.307 7.764 0.543 RESID 7 (C): HA 4.880 4.880 4.321 0.559 RESID 7 (C): H 8.307 8.307 8.573 -0.266 RESID 8 (T): HA 4.096 4.096 4.414 -0.318 RESID 8 (T): H 8.242 8.242 8.120 0.122 RESID 9 (S): HA 4.787 4.787 4.757 0.030 RESID 9 (S): H 7.453 7.453 7.637 -0.184 RESID 10 (I): HA 4.409 4.409 4.083 0.326 RESID 10 (I): H 7.831 7.831 8.267 -0.436 RESID 11 (C): HA 4.948 4.948 4.842 0.106 RESID 11 (C): H 9.663 9.663 8.385 1.278 RESID 12 (S): HA 4.621 4.621 4.853 -0.232 RESID 12 (S): H 8.777 8.777 8.304 0.473 RESID 13 (L): HA 3.910 3.910 3.982 -0.072 RESID 13 (L): H 8.660 8.660 8.607 0.053 RESID 14 (Y): HA 4.190 4.190 4.228 -0.038 RESID 14 (Y): H 7.523 7.523 7.725 -0.202 RESID 15 (Q): HA 4.006 4.006 4.117 -0.111 RESID 15 (Q): H 7.593 7.593 7.816 -0.223 RESID 16 (L): HA 4.207 4.207 4.168 0.039 RESID 16 (L): H 8.168 8.168 8.596 -0.428 RESID 17 (E): HA 4.176 4.176 3.975 0.201 RESID 17 (E): H 8.113 8.113 8.500 -0.387 RESID 18 (N): HA 4.488 4.488 4.493 -0.005 RESID 18 (N): H 7.478 7.478 7.605 -0.127 RESID 19 (Y): HA 4.535 4.535 4.432 0.103 RESID 19 (Y): H 7.928 7.928 7.825 0.103 RESID 20 (C): HA 4.697 4.697 4.275 0.422 RESID 20 (C): H 7.521 7.521 8.244 -0.723 N HA C CA CB H RESID 3 (V): ----- 0.123 ----- ----- ----- -0.111 RESID 4 (E): ----- 0.203 ----- ----- ----- 0.274 RESID 5 (Q): ----- -0.125 ----- ----- ----- 0.282 RESID 6 (C): ----- 0.075 ----- ----- ----- 0.543 RESID 7 (C): ----- 0.559 ----- ----- ----- -0.266 RESID 8 (T): ----- -0.318 ----- ----- ----- 0.122 RESID 9 (S): ----- 0.030 ----- ----- ----- -0.184 RESID 10 (I): ----- 0.326 ----- ----- ----- -0.436 RESID 11 (C): ----- 0.106 ----- ----- ----- 1.278 RESID 12 (S): ----- -0.232 ----- ----- ----- 0.473 RESID 13 (L): ----- -0.072 ----- ----- ----- 0.053 RESID 14 (Y): ----- -0.038 ----- ----- ----- -0.202 RESID 15 (Q): ----- -0.111 ----- ----- ----- -0.223 RESID 16 (L): ----- 0.039 ----- ----- ----- -0.428 RESID 17 (E): ----- 0.201 ----- ----- ----- -0.387 RESID 18 (N): ----- -0.005 ----- ----- ----- -0.127 RESID 19 (Y): ----- 0.103 ----- ----- ----- 0.103 RESID 20 (C): ----- 0.422 ----- ----- ----- -0.723 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 19 Average Difference: -0.104 +/- 0.255 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: 0.441 ppm Count: 19 Average Difference: -0.017 +/- 0.452 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.508 0.409 RESID 2 (I): H 8.533 8.533 8.185 0.348 RESID 3 (V): HA 3.652 3.652 3.717 -0.065 RESID 3 (V): H 8.123 8.123 7.974 0.149 RESID 4 (E): HA 4.242 4.242 4.166 0.076 RESID 4 (E): H 8.135 8.135 8.793 -0.658 RESID 5 (Q): HA 4.095 4.095 4.464 -0.369 RESID 5 (Q): H 8.277 8.277 7.659 0.618 RESID 6 (C): HA 4.945 4.945 5.041 -0.096 RESID 6 (C): H 8.307 8.307 8.272 0.035 RESID 7 (C): HA 4.880 4.880 4.509 0.371 RESID 7 (C): H 8.307 8.307 8.571 -0.264 RESID 8 (T): HA 4.096 4.096 4.269 -0.173 RESID 8 (T): H 8.242 8.242 8.167 0.075 RESID 9 (S): HA 4.787 4.787 4.681 0.106 RESID 9 (S): H 7.453 7.453 7.574 -0.121 RESID 10 (I): HA 4.409 4.409 3.939 0.470 RESID 10 (I): H 7.831 7.831 8.202 -0.371 RESID 11 (C): HA 4.948 4.948 4.915 0.033 RESID 11 (C): H 9.663 9.663 8.453 1.210 RESID 12 (S): HA 4.621 4.621 4.757 -0.136 RESID 12 (S): H 8.777 8.777 8.863 -0.086 RESID 13 (L): HA 3.910 3.910 4.119 -0.209 RESID 13 (L): H 8.660 8.660 8.552 0.108 RESID 14 (Y): HA 4.190 4.190 4.225 -0.035 RESID 14 (Y): H 7.523 7.523 7.809 -0.286 RESID 15 (Q): HA 4.006 4.006 4.231 -0.225 RESID 15 (Q): H 7.593 7.593 7.667 -0.074 RESID 16 (L): HA 4.207 4.207 4.266 -0.059 RESID 16 (L): H 8.168 8.168 8.322 -0.154 RESID 17 (E): HA 4.176 4.176 4.070 0.106 RESID 17 (E): H 8.113 8.113 8.386 -0.273 RESID 18 (N): HA 4.488 4.488 4.537 -0.049 RESID 18 (N): H 7.478 7.478 7.898 -0.420 RESID 19 (Y): HA 4.535 4.535 4.485 0.050 RESID 19 (Y): H 7.928 7.928 7.794 0.134 RESID 20 (C): HA 4.697 4.697 4.399 0.298 RESID 20 (C): H 7.521 7.521 8.070 -0.549 N HA C CA CB H RESID 3 (V): ----- -0.065 ----- ----- ----- 0.149 RESID 4 (E): ----- 0.076 ----- ----- ----- -0.658 RESID 5 (Q): ----- -0.369 ----- ----- ----- 0.618 RESID 6 (C): ----- -0.096 ----- ----- ----- 0.035 RESID 7 (C): ----- 0.371 ----- ----- ----- -0.264 RESID 8 (T): ----- -0.173 ----- ----- ----- 0.075 RESID 9 (S): ----- 0.106 ----- ----- ----- -0.121 RESID 10 (I): ----- 0.470 ----- ----- ----- -0.371 RESID 11 (C): ----- 0.033 ----- ----- ----- 1.210 RESID 12 (S): ----- -0.136 ----- ----- ----- -0.086 RESID 13 (L): ----- -0.209 ----- ----- ----- 0.108 RESID 14 (Y): ----- -0.035 ----- ----- ----- -0.286 RESID 15 (Q): ----- -0.225 ----- ----- ----- -0.074 RESID 16 (L): ----- -0.059 ----- ----- ----- -0.154 RESID 17 (E): ----- 0.106 ----- ----- ----- -0.273 RESID 18 (N): ----- -0.049 ----- ----- ----- -0.420 RESID 19 (Y): ----- 0.050 ----- ----- ----- 0.134 RESID 20 (C): ----- 0.298 ----- ----- ----- -0.549 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 19 Average Difference: -0.026 +/- 0.228 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: 0.420 ppm Count: 19 Average Difference: 0.031 +/- 0.430 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.457 0.460 RESID 2 (I): H 8.533 8.533 8.199 0.334 RESID 3 (V): HA 3.652 3.652 3.750 -0.098 RESID 3 (V): H 8.123 8.123 7.861 0.262 RESID 4 (E): HA 4.242 4.242 4.144 0.098 RESID 4 (E): H 8.135 8.135 8.973 -0.838 RESID 5 (Q): HA 4.095 4.095 4.534 -0.439 RESID 5 (Q): H 8.277 8.277 7.541 0.736 RESID 6 (C): HA 4.945 4.945 5.038 -0.093 RESID 6 (C): H 8.307 8.307 8.626 -0.319 RESID 7 (C): HA 4.880 4.880 4.404 0.476 RESID 7 (C): H 8.307 8.307 8.554 -0.247 RESID 8 (T): HA 4.096 4.096 4.356 -0.260 RESID 8 (T): H 8.242 8.242 8.085 0.157 RESID 9 (S): HA 4.787 4.787 4.758 0.029 RESID 9 (S): H 7.453 7.453 7.427 0.026 RESID 10 (I): HA 4.409 4.409 3.925 0.484 RESID 10 (I): H 7.831 7.831 8.466 -0.635 RESID 11 (C): HA 4.948 4.948 4.492 0.456 RESID 11 (C): H 9.663 9.663 8.156 1.507 RESID 12 (S): HA 4.621 4.621 4.627 -0.006 RESID 12 (S): H 8.777 8.777 8.869 -0.092 RESID 13 (L): HA 3.910 3.910 4.098 -0.188 RESID 13 (L): H 8.660 8.660 8.653 0.007 RESID 14 (Y): HA 4.190 4.190 4.134 0.056 RESID 14 (Y): H 7.523 7.523 7.862 -0.339 RESID 15 (Q): HA 4.006 4.006 4.126 -0.120 RESID 15 (Q): H 7.593 7.593 7.690 -0.097 RESID 16 (L): HA 4.207 4.207 4.314 -0.107 RESID 16 (L): H 8.168 8.168 8.403 -0.235 RESID 17 (E): HA 4.176 4.176 4.123 0.053 RESID 17 (E): H 8.113 8.113 8.420 -0.307 RESID 18 (N): HA 4.488 4.488 4.501 -0.013 RESID 18 (N): H 7.478 7.478 7.915 -0.437 RESID 19 (Y): HA 4.535 4.535 4.491 0.044 RESID 19 (Y): H 7.928 7.928 7.723 0.205 RESID 20 (C): HA 4.697 4.697 4.354 0.343 RESID 20 (C): H 7.521 7.521 8.017 -0.496 N HA C CA CB H RESID 3 (V): ----- -0.098 ----- ----- ----- 0.262 RESID 4 (E): ----- 0.098 ----- ----- ----- -0.838 RESID 5 (Q): ----- -0.439 ----- ----- ----- 0.736 RESID 6 (C): ----- -0.093 ----- ----- ----- -0.319 RESID 7 (C): ----- 0.476 ----- ----- ----- -0.247 RESID 8 (T): ----- -0.260 ----- ----- ----- 0.157 RESID 9 (S): ----- 0.029 ----- ----- ----- 0.026 RESID 10 (I): ----- 0.484 ----- ----- ----- -0.635 RESID 11 (C): ----- 0.456 ----- ----- ----- 1.507 RESID 12 (S): ----- -0.006 ----- ----- ----- -0.092 RESID 13 (L): ----- -0.188 ----- ----- ----- 0.007 RESID 14 (Y): ----- 0.056 ----- ----- ----- -0.339 RESID 15 (Q): ----- -0.120 ----- ----- ----- -0.097 RESID 16 (L): ----- -0.107 ----- ----- ----- -0.235 RESID 17 (E): ----- 0.053 ----- ----- ----- -0.307 RESID 18 (N): ----- -0.013 ----- ----- ----- -0.437 RESID 19 (Y): ----- 0.044 ----- ----- ----- 0.205 RESID 20 (C): ----- 0.343 ----- ----- ----- -0.496 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 19 Average Difference: -0.062 +/- 0.267 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: 19 Average Difference: 0.043 +/- 0.528 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.916 0.001 RESID 2 (I): H 8.533 8.533 8.072 0.461 RESID 3 (V): HA 3.652 3.652 3.827 -0.175 RESID 3 (V): H 8.123 8.123 7.587 0.536 RESID 4 (E): HA 4.242 4.242 3.973 0.269 RESID 4 (E): H 8.135 8.135 9.009 -0.874 RESID 5 (Q): HA 4.095 4.095 4.423 -0.328 RESID 5 (Q): H 8.277 8.277 7.752 0.525 RESID 6 (C): HA 4.945 4.945 4.814 0.131 RESID 6 (C): H 8.307 8.307 7.843 0.464 RESID 7 (C): HA 4.880 4.880 4.310 0.570 RESID 7 (C): H 8.307 8.307 8.551 -0.244 RESID 8 (T): HA 4.096 4.096 4.423 -0.327 RESID 8 (T): H 8.242 8.242 7.781 0.461 RESID 9 (S): HA 4.787 4.787 4.711 0.076 RESID 9 (S): H 7.453 7.453 7.808 -0.355 RESID 10 (I): HA 4.409 4.409 4.030 0.379 RESID 10 (I): H 7.831 7.831 8.434 -0.603 RESID 11 (C): HA 4.948 4.948 5.128 -0.180 RESID 11 (C): H 9.663 9.663 8.559 1.104 RESID 12 (S): HA 4.621 4.621 4.741 -0.120 RESID 12 (S): H 8.777 8.777 8.904 -0.127 RESID 13 (L): HA 3.910 3.910 4.065 -0.155 RESID 13 (L): H 8.660 8.660 8.435 0.225 RESID 14 (Y): HA 4.190 4.190 4.692 -0.502 RESID 14 (Y): H 7.523 7.523 7.704 -0.181 RESID 15 (Q): HA 4.006 4.006 4.286 -0.280 RESID 15 (Q): H 7.593 7.593 7.737 -0.144 RESID 16 (L): HA 4.207 4.207 4.172 0.035 RESID 16 (L): H 8.168 8.168 8.318 -0.150 RESID 17 (E): HA 4.176 4.176 4.076 0.100 RESID 17 (E): H 8.113 8.113 7.908 0.205 RESID 18 (N): HA 4.488 4.488 4.598 -0.110 RESID 18 (N): H 7.478 7.478 8.047 -0.569 RESID 19 (Y): HA 4.535 4.535 4.520 0.015 RESID 19 (Y): H 7.928 7.928 7.894 0.034 RESID 20 (C): HA 4.697 4.697 4.419 0.278 RESID 20 (C): H 7.521 7.521 8.240 -0.719 N HA C CA CB H RESID 3 (V): ----- -0.175 ----- ----- ----- 0.536 RESID 4 (E): ----- 0.269 ----- ----- ----- -0.874 RESID 5 (Q): ----- -0.328 ----- ----- ----- 0.525 RESID 6 (C): ----- 0.131 ----- ----- ----- 0.464 RESID 7 (C): ----- 0.570 ----- ----- ----- -0.244 RESID 8 (T): ----- -0.327 ----- ----- ----- 0.461 RESID 9 (S): ----- 0.076 ----- ----- ----- -0.355 RESID 10 (I): ----- 0.379 ----- ----- ----- -0.603 RESID 11 (C): ----- -0.180 ----- ----- ----- 1.104 RESID 12 (S): ----- -0.120 ----- ----- ----- -0.127 RESID 13 (L): ----- -0.155 ----- ----- ----- 0.225 RESID 14 (Y): ----- -0.502 ----- ----- ----- -0.181 RESID 15 (Q): ----- -0.280 ----- ----- ----- -0.144 RESID 16 (L): ----- 0.035 ----- ----- ----- -0.150 RESID 17 (E): ----- 0.100 ----- ----- ----- 0.205 RESID 18 (N): ----- -0.110 ----- ----- ----- -0.569 RESID 19 (Y): ----- 0.015 ----- ----- ----- 0.034 RESID 20 (C): ----- 0.278 ----- ----- ----- -0.719 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 19 Average Difference: 0.017 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 19 Average Difference: -0.003 +/- 0.514 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.675 0.242 RESID 2 (I): H 8.533 8.533 7.879 0.654 RESID 3 (V): HA 3.652 3.652 3.885 -0.233 RESID 3 (V): H 8.123 8.123 7.546 0.577 RESID 4 (E): HA 4.242 4.242 3.975 0.267 RESID 4 (E): H 8.135 8.135 9.028 -0.893 RESID 5 (Q): HA 4.095 4.095 4.494 -0.399 RESID 5 (Q): H 8.277 8.277 7.818 0.459 RESID 6 (C): HA 4.945 4.945 4.877 0.068 RESID 6 (C): H 8.307 8.307 7.739 0.568 RESID 7 (C): HA 4.880 4.880 4.511 0.369 RESID 7 (C): H 8.307 8.307 8.527 -0.220 RESID 8 (T): HA 4.096 4.096 4.479 -0.383 RESID 8 (T): H 8.242 8.242 7.550 0.692 RESID 9 (S): HA 4.787 4.787 4.766 0.021 RESID 9 (S): H 7.453 7.453 7.874 -0.421 RESID 10 (I): HA 4.409 4.409 3.974 0.435 RESID 10 (I): H 7.831 7.831 8.355 -0.524 RESID 11 (C): HA 4.948 4.948 5.195 -0.247 RESID 11 (C): H 9.663 9.663 8.565 1.098 RESID 12 (S): HA 4.621 4.621 4.824 -0.203 RESID 12 (S): H 8.777 8.777 8.819 -0.042 RESID 13 (L): HA 3.910 3.910 3.875 0.035 RESID 13 (L): H 8.660 8.660 8.606 0.054 RESID 14 (Y): HA 4.190 4.190 4.497 -0.307 RESID 14 (Y): H 7.523 7.523 7.850 -0.327 RESID 15 (Q): HA 4.006 4.006 4.134 -0.128 RESID 15 (Q): H 7.593 7.593 7.684 -0.091 RESID 16 (L): HA 4.207 4.207 4.177 0.030 RESID 16 (L): H 8.168 8.168 8.076 0.092 RESID 17 (E): HA 4.176 4.176 4.002 0.174 RESID 17 (E): H 8.113 8.113 8.234 -0.121 RESID 18 (N): HA 4.488 4.488 4.547 -0.059 RESID 18 (N): H 7.478 7.478 7.878 -0.400 RESID 19 (Y): HA 4.535 4.535 4.415 0.120 RESID 19 (Y): H 7.928 7.928 7.781 0.147 RESID 20 (C): HA 4.697 4.697 4.316 0.381 RESID 20 (C): H 7.521 7.521 8.209 -0.688 N HA C CA CB H RESID 3 (V): ----- -0.233 ----- ----- ----- 0.577 RESID 4 (E): ----- 0.267 ----- ----- ----- -0.893 RESID 5 (Q): ----- -0.399 ----- ----- ----- 0.459 RESID 6 (C): ----- 0.068 ----- ----- ----- 0.568 RESID 7 (C): ----- 0.369 ----- ----- ----- -0.220 RESID 8 (T): ----- -0.383 ----- ----- ----- 0.692 RESID 9 (S): ----- 0.021 ----- ----- ----- -0.421 RESID 10 (I): ----- 0.435 ----- ----- ----- -0.524 RESID 11 (C): ----- -0.247 ----- ----- ----- 1.098 RESID 12 (S): ----- -0.203 ----- ----- ----- -0.042 RESID 13 (L): ----- 0.035 ----- ----- ----- 0.054 RESID 14 (Y): ----- -0.307 ----- ----- ----- -0.327 RESID 15 (Q): ----- -0.128 ----- ----- ----- -0.091 RESID 16 (L): ----- 0.030 ----- ----- ----- 0.092 RESID 17 (E): ----- 0.174 ----- ----- ----- -0.121 RESID 18 (N): ----- -0.059 ----- ----- ----- -0.400 RESID 19 (Y): ----- 0.120 ----- ----- ----- 0.147 RESID 20 (C): ----- 0.381 ----- ----- ----- -0.688 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 19 Average Difference: -0.010 +/- 0.261 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: 0.517 ppm Count: 19 Average Difference: -0.032 +/- 0.530 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.332 0.585 RESID 2 (I): H 8.533 8.533 8.332 0.201 RESID 3 (V): HA 3.652 3.652 3.710 -0.058 RESID 3 (V): H 8.123 8.123 7.864 0.259 RESID 4 (E): HA 4.242 4.242 4.086 0.156 RESID 4 (E): H 8.135 8.135 8.309 -0.174 RESID 5 (Q): HA 4.095 4.095 4.425 -0.330 RESID 5 (Q): H 8.277 8.277 7.520 0.757 RESID 6 (C): HA 4.945 4.945 5.230 -0.285 RESID 6 (C): H 8.307 8.307 8.390 -0.083 RESID 7 (C): HA 4.880 4.880 4.695 0.185 RESID 7 (C): H 8.307 8.307 8.551 -0.244 RESID 8 (T): HA 4.096 4.096 4.430 -0.334 RESID 8 (T): H 8.242 8.242 8.065 0.177 RESID 9 (S): HA 4.787 4.787 4.742 0.045 RESID 9 (S): H 7.453 7.453 7.792 -0.339 RESID 10 (I): HA 4.409 4.409 3.997 0.412 RESID 10 (I): H 7.831 7.831 8.274 -0.443 RESID 11 (C): HA 4.948 4.948 5.000 -0.052 RESID 11 (C): H 9.663 9.663 8.605 1.058 RESID 12 (S): HA 4.621 4.621 4.842 -0.221 RESID 12 (S): H 8.777 8.777 8.659 0.118 RESID 13 (L): HA 3.910 3.910 3.981 -0.071 RESID 13 (L): H 8.660 8.660 8.673 -0.013 RESID 14 (Y): HA 4.190 4.190 4.195 -0.005 RESID 14 (Y): H 7.523 7.523 7.630 -0.107 RESID 15 (Q): HA 4.006 4.006 3.743 0.263 RESID 15 (Q): H 7.593 7.593 7.758 -0.165 RESID 16 (L): HA 4.207 4.207 4.077 0.130 RESID 16 (L): H 8.168 8.168 8.339 -0.171 RESID 17 (E): HA 4.176 4.176 4.014 0.162 RESID 17 (E): H 8.113 8.113 8.390 -0.277 RESID 18 (N): HA 4.488 4.488 4.502 -0.014 RESID 18 (N): H 7.478 7.478 7.642 -0.164 RESID 19 (Y): HA 4.535 4.535 4.430 0.105 RESID 19 (Y): H 7.928 7.928 7.879 0.049 RESID 20 (C): HA 4.697 4.697 4.381 0.316 RESID 20 (C): H 7.521 7.521 8.302 -0.781 N HA C CA CB H RESID 3 (V): ----- -0.058 ----- ----- ----- 0.259 RESID 4 (E): ----- 0.156 ----- ----- ----- -0.174 RESID 5 (Q): ----- -0.330 ----- ----- ----- 0.757 RESID 6 (C): ----- -0.285 ----- ----- ----- -0.083 RESID 7 (C): ----- 0.185 ----- ----- ----- -0.244 RESID 8 (T): ----- -0.334 ----- ----- ----- 0.177 RESID 9 (S): ----- 0.045 ----- ----- ----- -0.339 RESID 10 (I): ----- 0.412 ----- ----- ----- -0.443 RESID 11 (C): ----- -0.052 ----- ----- ----- 1.058 RESID 12 (S): ----- -0.221 ----- ----- ----- 0.118 RESID 13 (L): ----- -0.071 ----- ----- ----- -0.013 RESID 14 (Y): ----- -0.005 ----- ----- ----- -0.107 RESID 15 (Q): ----- 0.263 ----- ----- ----- -0.165 RESID 16 (L): ----- 0.130 ----- ----- ----- -0.171 RESID 17 (E): ----- 0.162 ----- ----- ----- -0.277 RESID 18 (N): ----- -0.014 ----- ----- ----- -0.164 RESID 19 (Y): ----- 0.105 ----- ----- ----- 0.049 RESID 20 (C): ----- 0.316 ----- ----- ----- -0.781 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 19 Average Difference: -0.052 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 19 Average Difference: 0.018 +/- 0.410 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.842 0.075 RESID 2 (I): H 8.533 8.533 8.287 0.246 RESID 3 (V): HA 3.652 3.652 3.823 -0.171 RESID 3 (V): H 8.123 8.123 7.652 0.471 RESID 4 (E): HA 4.242 4.242 3.878 0.363 RESID 4 (E): H 8.135 8.135 8.994 -0.859 RESID 5 (Q): HA 4.095 4.095 4.524 -0.429 RESID 5 (Q): H 8.277 8.277 7.739 0.538 RESID 6 (C): HA 4.945 4.945 5.031 -0.086 RESID 6 (C): H 8.307 8.307 8.084 0.223 RESID 7 (C): HA 4.880 4.880 4.310 0.570 RESID 7 (C): H 8.307 8.307 8.617 -0.310 RESID 8 (T): HA 4.096 4.096 4.419 -0.323 RESID 8 (T): H 8.242 8.242 8.015 0.227 RESID 9 (S): HA 4.787 4.787 4.752 0.035 RESID 9 (S): H 7.453 7.453 7.625 -0.172 RESID 10 (I): HA 4.409 4.409 3.975 0.434 RESID 10 (I): H 7.831 7.831 8.311 -0.480 RESID 11 (C): HA 4.948 4.948 4.869 0.079 RESID 11 (C): H 9.663 9.663 8.627 1.036 RESID 12 (S): HA 4.621 4.621 4.676 -0.055 RESID 12 (S): H 8.777 8.777 9.155 -0.378 RESID 13 (L): HA 3.910 3.910 3.875 0.035 RESID 13 (L): H 8.660 8.660 8.726 -0.066 RESID 14 (Y): HA 4.190 4.190 4.461 -0.271 RESID 14 (Y): H 7.523 7.523 7.993 -0.470 RESID 15 (Q): HA 4.006 4.006 4.298 -0.292 RESID 15 (Q): H 7.593 7.593 7.686 -0.093 RESID 16 (L): HA 4.207 4.207 4.243 -0.036 RESID 16 (L): H 8.168 8.168 8.614 -0.446 RESID 17 (E): HA 4.176 4.176 3.917 0.259 RESID 17 (E): H 8.113 8.113 8.618 -0.505 RESID 18 (N): HA 4.488 4.488 4.631 -0.143 RESID 18 (N): H 7.478 7.478 7.848 -0.370 RESID 19 (Y): HA 4.535 4.535 4.456 0.079 RESID 19 (Y): H 7.928 7.928 7.734 0.194 RESID 20 (C): HA 4.697 4.697 4.305 0.392 RESID 20 (C): H 7.521 7.521 8.135 -0.614 N HA C CA CB H RESID 3 (V): ----- -0.171 ----- ----- ----- 0.471 RESID 4 (E): ----- 0.363 ----- ----- ----- -0.859 RESID 5 (Q): ----- -0.429 ----- ----- ----- 0.538 RESID 6 (C): ----- -0.086 ----- ----- ----- 0.223 RESID 7 (C): ----- 0.570 ----- ----- ----- -0.310 RESID 8 (T): ----- -0.323 ----- ----- ----- 0.227 RESID 9 (S): ----- 0.035 ----- ----- ----- -0.172 RESID 10 (I): ----- 0.434 ----- ----- ----- -0.480 RESID 11 (C): ----- 0.079 ----- ----- ----- 1.036 RESID 12 (S): ----- -0.055 ----- ----- ----- -0.378 RESID 13 (L): ----- 0.035 ----- ----- ----- -0.066 RESID 14 (Y): ----- -0.271 ----- ----- ----- -0.470 RESID 15 (Q): ----- -0.292 ----- ----- ----- -0.093 RESID 16 (L): ----- -0.036 ----- ----- ----- -0.446 RESID 17 (E): ----- 0.259 ----- ----- ----- -0.505 RESID 18 (N): ----- -0.143 ----- ----- ----- -0.370 RESID 19 (Y): ----- 0.079 ----- ----- ----- 0.194 RESID 20 (C): ----- 0.392 ----- ----- ----- -0.614 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 19 Average Difference: -0.027 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 19 Average Difference: 0.096 +/- 0.474 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.502 0.414 RESID 2 (I): H 8.533 8.533 7.974 0.559 RESID 3 (V): HA 3.652 3.652 3.631 0.021 RESID 3 (V): H 8.123 8.123 8.001 0.122 RESID 4 (E): HA 4.242 4.242 4.111 0.131 RESID 4 (E): H 8.135 8.135 8.756 -0.621 RESID 5 (Q): HA 4.095 4.095 4.303 -0.208 RESID 5 (Q): H 8.277 8.277 7.724 0.553 RESID 6 (C): HA 4.945 4.945 4.966 -0.021 RESID 6 (C): H 8.307 8.307 7.979 0.328 RESID 7 (C): HA 4.880 4.880 4.305 0.575 RESID 7 (C): H 8.307 8.307 8.602 -0.295 RESID 8 (T): HA 4.096 4.096 4.317 -0.221 RESID 8 (T): H 8.242 8.242 8.565 -0.323 RESID 9 (S): HA 4.787 4.787 4.675 0.112 RESID 9 (S): H 7.453 7.453 7.668 -0.215 RESID 10 (I): HA 4.409 4.409 4.043 0.366 RESID 10 (I): H 7.831 7.831 8.175 -0.344 RESID 11 (C): HA 4.948 4.948 5.138 -0.190 RESID 11 (C): H 9.663 9.663 8.237 1.426 RESID 12 (S): HA 4.621 4.621 4.868 -0.247 RESID 12 (S): H 8.777 8.777 8.949 -0.172 RESID 13 (L): HA 3.910 3.910 3.899 0.011 RESID 13 (L): H 8.660 8.660 8.641 0.019 RESID 14 (Y): HA 4.190 4.190 4.226 -0.036 RESID 14 (Y): H 7.523 7.523 7.957 -0.434 RESID 15 (Q): HA 4.006 4.006 3.896 0.110 RESID 15 (Q): H 7.593 7.593 7.757 -0.164 RESID 16 (L): HA 4.207 4.207 4.135 0.072 RESID 16 (L): H 8.168 8.168 8.296 -0.128 RESID 17 (E): HA 4.176 4.176 3.929 0.247 RESID 17 (E): H 8.113 8.113 8.436 -0.323 RESID 18 (N): HA 4.488 4.488 4.677 -0.189 RESID 18 (N): H 7.478 7.478 7.486 -0.008 RESID 19 (Y): HA 4.535 4.535 4.414 0.121 RESID 19 (Y): H 7.928 7.928 7.940 -0.012 RESID 20 (C): HA 4.697 4.697 4.349 0.348 RESID 20 (C): H 7.521 7.521 8.047 -0.526 N HA C CA CB H RESID 3 (V): ----- 0.021 ----- ----- ----- 0.122 RESID 4 (E): ----- 0.131 ----- ----- ----- -0.621 RESID 5 (Q): ----- -0.208 ----- ----- ----- 0.553 RESID 6 (C): ----- -0.021 ----- ----- ----- 0.328 RESID 7 (C): ----- 0.575 ----- ----- ----- -0.295 RESID 8 (T): ----- -0.221 ----- ----- ----- -0.323 RESID 9 (S): ----- 0.112 ----- ----- ----- -0.215 RESID 10 (I): ----- 0.366 ----- ----- ----- -0.344 RESID 11 (C): ----- -0.190 ----- ----- ----- 1.426 RESID 12 (S): ----- -0.247 ----- ----- ----- -0.172 RESID 13 (L): ----- 0.011 ----- ----- ----- 0.019 RESID 14 (Y): ----- -0.036 ----- ----- ----- -0.434 RESID 15 (Q): ----- 0.110 ----- ----- ----- -0.164 RESID 16 (L): ----- 0.072 ----- ----- ----- -0.128 RESID 17 (E): ----- 0.247 ----- ----- ----- -0.323 RESID 18 (N): ----- -0.189 ----- ----- ----- -0.008 RESID 19 (Y): ----- 0.121 ----- ----- ----- -0.012 RESID 20 (C): ----- 0.348 ----- ----- ----- -0.526 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 19 Average Difference: -0.074 +/- 0.236 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: 0.468 ppm Count: 19 Average Difference: 0.029 +/- 0.480 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.568 0.349 RESID 2 (I): H 8.533 8.533 8.632 -0.099 RESID 3 (V): HA 3.652 3.652 3.671 -0.019 RESID 3 (V): H 8.123 8.123 7.781 0.342 RESID 4 (E): HA 4.242 4.242 4.056 0.186 RESID 4 (E): H 8.135 8.135 8.714 -0.579 RESID 5 (Q): HA 4.095 4.095 4.391 -0.296 RESID 5 (Q): H 8.277 8.277 7.546 0.731 RESID 6 (C): HA 4.945 4.945 4.963 -0.018 RESID 6 (C): H 8.307 8.307 8.041 0.266 RESID 7 (C): HA 4.880 4.880 4.487 0.393 RESID 7 (C): H 8.307 8.307 8.765 -0.458 RESID 8 (T): HA 4.096 4.096 4.286 -0.190 RESID 8 (T): H 8.242 8.242 8.557 -0.315 RESID 9 (S): HA 4.787 4.787 4.668 0.119 RESID 9 (S): H 7.453 7.453 7.626 -0.173 RESID 10 (I): HA 4.409 4.409 3.948 0.461 RESID 10 (I): H 7.831 7.831 8.168 -0.337 RESID 11 (C): HA 4.948 4.948 4.836 0.112 RESID 11 (C): H 9.663 9.663 8.574 1.089 RESID 12 (S): HA 4.621 4.621 4.694 -0.073 RESID 12 (S): H 8.777 8.777 9.116 -0.339 RESID 13 (L): HA 3.910 3.910 3.914 -0.004 RESID 13 (L): H 8.660 8.660 8.541 0.119 RESID 14 (Y): HA 4.190 4.190 4.330 -0.140 RESID 14 (Y): H 7.523 7.523 8.002 -0.479 RESID 15 (Q): HA 4.006 4.006 4.291 -0.285 RESID 15 (Q): H 7.593 7.593 7.673 -0.080 RESID 16 (L): HA 4.207 4.207 4.211 -0.004 RESID 16 (L): H 8.168 8.168 8.407 -0.239 RESID 17 (E): HA 4.176 4.176 4.091 0.085 RESID 17 (E): H 8.113 8.113 8.180 -0.067 RESID 18 (N): HA 4.488 4.488 4.531 -0.043 RESID 18 (N): H 7.478 7.478 7.953 -0.475 RESID 19 (Y): HA 4.535 4.535 4.394 0.141 RESID 19 (Y): H 7.928 7.928 7.844 0.084 RESID 20 (C): HA 4.697 4.697 4.412 0.285 RESID 20 (C): H 7.521 7.521 8.285 -0.764 N HA C CA CB H RESID 3 (V): ----- -0.019 ----- ----- ----- 0.342 RESID 4 (E): ----- 0.186 ----- ----- ----- -0.579 RESID 5 (Q): ----- -0.296 ----- ----- ----- 0.731 RESID 6 (C): ----- -0.018 ----- ----- ----- 0.266 RESID 7 (C): ----- 0.393 ----- ----- ----- -0.458 RESID 8 (T): ----- -0.190 ----- ----- ----- -0.315 RESID 9 (S): ----- 0.119 ----- ----- ----- -0.173 RESID 10 (I): ----- 0.461 ----- ----- ----- -0.337 RESID 11 (C): ----- 0.112 ----- ----- ----- 1.089 RESID 12 (S): ----- -0.073 ----- ----- ----- -0.339 RESID 13 (L): ----- -0.004 ----- ----- ----- 0.119 RESID 14 (Y): ----- -0.140 ----- ----- ----- -0.479 RESID 15 (Q): ----- -0.285 ----- ----- ----- -0.080 RESID 16 (L): ----- -0.004 ----- ----- ----- -0.239 RESID 17 (E): ----- 0.085 ----- ----- ----- -0.067 RESID 18 (N): ----- -0.043 ----- ----- ----- -0.475 RESID 19 (Y): ----- 0.141 ----- ----- ----- 0.084 RESID 20 (C): ----- 0.285 ----- ----- ----- -0.764 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 19 Average Difference: -0.056 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 19 Average Difference: 0.093 +/- 0.459 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.541 0.376 RESID 2 (I): H 8.533 8.533 7.775 0.758 RESID 3 (V): HA 3.652 3.652 3.864 -0.212 RESID 3 (V): H 8.123 8.123 7.705 0.418 RESID 4 (E): HA 4.242 4.242 3.931 0.311 RESID 4 (E): H 8.135 8.135 8.835 -0.700 RESID 5 (Q): HA 4.095 4.095 4.251 -0.156 RESID 5 (Q): H 8.277 8.277 7.759 0.518 RESID 6 (C): HA 4.945 4.945 4.963 -0.018 RESID 6 (C): H 8.307 8.307 7.761 0.546 RESID 7 (C): HA 4.880 4.880 4.379 0.501 RESID 7 (C): H 8.307 8.307 8.489 -0.182 RESID 8 (T): HA 4.096 4.096 4.415 -0.319 RESID 8 (T): H 8.242 8.242 7.813 0.429 RESID 9 (S): HA 4.787 4.787 4.769 0.018 RESID 9 (S): H 7.453 7.453 8.037 -0.584 RESID 10 (I): HA 4.409 4.409 4.011 0.398 RESID 10 (I): H 7.831 7.831 8.507 -0.676 RESID 11 (C): HA 4.948 4.948 5.065 -0.117 RESID 11 (C): H 9.663 9.663 8.968 0.695 RESID 12 (S): HA 4.621 4.621 4.814 -0.193 RESID 12 (S): H 8.777 8.777 8.393 0.384 RESID 13 (L): HA 3.910 3.910 3.993 -0.083 RESID 13 (L): H 8.660 8.660 8.583 0.077 RESID 14 (Y): HA 4.190 4.190 4.210 -0.020 RESID 14 (Y): H 7.523 7.523 7.865 -0.342 RESID 15 (Q): HA 4.006 4.006 4.225 -0.219 RESID 15 (Q): H 7.593 7.593 7.890 -0.297 RESID 16 (L): HA 4.207 4.207 4.166 0.041 RESID 16 (L): H 8.168 8.168 8.512 -0.344 RESID 17 (E): HA 4.176 4.176 4.021 0.155 RESID 17 (E): H 8.113 8.113 8.189 -0.076 RESID 18 (N): HA 4.488 4.488 4.569 -0.081 RESID 18 (N): H 7.478 7.478 7.692 -0.214 RESID 19 (Y): HA 4.535 4.535 4.526 0.009 RESID 19 (Y): H 7.928 7.928 7.614 0.314 RESID 20 (C): HA 4.697 4.697 4.314 0.383 RESID 20 (C): H 7.521 7.521 8.058 -0.537 N HA C CA CB H RESID 3 (V): ----- -0.212 ----- ----- ----- 0.418 RESID 4 (E): ----- 0.311 ----- ----- ----- -0.700 RESID 5 (Q): ----- -0.156 ----- ----- ----- 0.518 RESID 6 (C): ----- -0.018 ----- ----- ----- 0.546 RESID 7 (C): ----- 0.501 ----- ----- ----- -0.182 RESID 8 (T): ----- -0.319 ----- ----- ----- 0.429 RESID 9 (S): ----- 0.018 ----- ----- ----- -0.584 RESID 10 (I): ----- 0.398 ----- ----- ----- -0.676 RESID 11 (C): ----- -0.117 ----- ----- ----- 0.695 RESID 12 (S): ----- -0.193 ----- ----- ----- 0.384 RESID 13 (L): ----- -0.083 ----- ----- ----- 0.077 RESID 14 (Y): ----- -0.020 ----- ----- ----- -0.342 RESID 15 (Q): ----- -0.219 ----- ----- ----- -0.297 RESID 16 (L): ----- 0.041 ----- ----- ----- -0.344 RESID 17 (E): ----- 0.155 ----- ----- ----- -0.076 RESID 18 (N): ----- -0.081 ----- ----- ----- -0.214 RESID 19 (Y): ----- 0.009 ----- ----- ----- 0.314 RESID 20 (C): ----- 0.383 ----- ----- ----- -0.537 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 19 Average Difference: -0.041 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.471 ppm Count: 19 Average Difference: -0.010 +/- 0.484 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.459 0.458 RESID 2 (I): H 8.533 8.533 8.220 0.313 RESID 3 (V): HA 3.652 3.652 3.583 0.069 RESID 3 (V): H 8.123 8.123 8.000 0.123 RESID 4 (E): HA 4.242 4.242 3.929 0.313 RESID 4 (E): H 8.135 8.135 7.889 0.246 RESID 5 (Q): HA 4.095 4.095 4.196 -0.101 RESID 5 (Q): H 8.277 8.277 7.877 0.400 RESID 6 (C): HA 4.945 4.945 5.009 -0.064 RESID 6 (C): H 8.307 8.307 8.181 0.126 RESID 7 (C): HA 4.880 4.880 4.465 0.415 RESID 7 (C): H 8.307 8.307 8.638 -0.331 RESID 8 (T): HA 4.096 4.096 4.352 -0.256 RESID 8 (T): H 8.242 8.242 8.043 0.199 RESID 9 (S): HA 4.787 4.787 4.732 0.055 RESID 9 (S): H 7.453 7.453 7.688 -0.235 RESID 10 (I): HA 4.409 4.409 4.046 0.363 RESID 10 (I): H 7.831 7.831 8.263 -0.432 RESID 11 (C): HA 4.948 4.948 5.201 -0.253 RESID 11 (C): H 9.663 9.663 8.488 1.175 RESID 12 (S): HA 4.621 4.621 4.921 -0.300 RESID 12 (S): H 8.777 8.777 8.810 -0.033 RESID 13 (L): HA 3.910 3.910 4.101 -0.191 RESID 13 (L): H 8.660 8.660 8.654 0.006 RESID 14 (Y): HA 4.190 4.190 4.255 -0.065 RESID 14 (Y): H 7.523 7.523 7.743 -0.220 RESID 15 (Q): HA 4.006 4.006 4.239 -0.233 RESID 15 (Q): H 7.593 7.593 7.813 -0.220 RESID 16 (L): HA 4.207 4.207 4.183 0.024 RESID 16 (L): H 8.168 8.168 7.976 0.192 RESID 17 (E): HA 4.176 4.176 3.979 0.197 RESID 17 (E): H 8.113 8.113 8.574 -0.461 RESID 18 (N): HA 4.488 4.488 4.426 0.062 RESID 18 (N): H 7.478 7.478 7.746 -0.268 RESID 19 (Y): HA 4.535 4.535 4.503 0.032 RESID 19 (Y): H 7.928 7.928 7.559 0.369 RESID 20 (C): HA 4.697 4.697 4.299 0.398 RESID 20 (C): H 7.521 7.521 7.957 -0.436 N HA C CA CB H RESID 3 (V): ----- 0.069 ----- ----- ----- 0.123 RESID 4 (E): ----- 0.313 ----- ----- ----- 0.246 RESID 5 (Q): ----- -0.101 ----- ----- ----- 0.400 RESID 6 (C): ----- -0.064 ----- ----- ----- 0.126 RESID 7 (C): ----- 0.415 ----- ----- ----- -0.331 RESID 8 (T): ----- -0.256 ----- ----- ----- 0.199 RESID 9 (S): ----- 0.055 ----- ----- ----- -0.235 RESID 10 (I): ----- 0.363 ----- ----- ----- -0.432 RESID 11 (C): ----- -0.253 ----- ----- ----- 1.175 RESID 12 (S): ----- -0.300 ----- ----- ----- -0.033 RESID 13 (L): ----- -0.191 ----- ----- ----- 0.006 RESID 14 (Y): ----- -0.065 ----- ----- ----- -0.220 RESID 15 (Q): ----- -0.233 ----- ----- ----- -0.220 RESID 16 (L): ----- 0.024 ----- ----- ----- 0.192 RESID 17 (E): ----- 0.197 ----- ----- ----- -0.461 RESID 18 (N): ----- 0.062 ----- ----- ----- -0.268 RESID 19 (Y): ----- 0.032 ----- ----- ----- 0.369 RESID 20 (C): ----- 0.398 ----- ----- ----- -0.436 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 19 Average Difference: -0.049 +/- 0.248 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: 0.388 ppm Count: 19 Average Difference: -0.027 +/- 0.398 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.822 0.095 RESID 2 (I): H 8.533 8.533 8.240 0.293 RESID 3 (V): HA 3.652 3.652 3.788 -0.136 RESID 3 (V): H 8.123 8.123 7.831 0.292 RESID 4 (E): HA 4.242 4.242 4.105 0.137 RESID 4 (E): H 8.135 8.135 8.804 -0.669 RESID 5 (Q): HA 4.095 4.095 4.397 -0.302 RESID 5 (Q): H 8.277 8.277 7.368 0.909 RESID 6 (C): HA 4.945 4.945 4.853 0.092 RESID 6 (C): H 8.307 8.307 8.460 -0.153 RESID 7 (C): HA 4.880 4.880 4.390 0.490 RESID 7 (C): H 8.307 8.307 8.563 -0.256 RESID 8 (T): HA 4.096 4.096 4.372 -0.276 RESID 8 (T): H 8.242 8.242 7.797 0.445 RESID 9 (S): HA 4.787 4.787 4.787 -0.000 RESID 9 (S): H 7.453 7.453 8.192 -0.739 RESID 10 (I): HA 4.409 4.409 3.981 0.428 RESID 10 (I): H 7.831 7.831 8.291 -0.460 RESID 11 (C): HA 4.948 4.948 4.877 0.071 RESID 11 (C): H 9.663 9.663 8.680 0.983 RESID 12 (S): HA 4.621 4.621 4.655 -0.034 RESID 12 (S): H 8.777 8.777 9.097 -0.320 RESID 13 (L): HA 3.910 3.910 4.088 -0.178 RESID 13 (L): H 8.660 8.660 8.639 0.021 RESID 14 (Y): HA 4.190 4.190 4.205 -0.015 RESID 14 (Y): H 7.523 7.523 7.834 -0.311 RESID 15 (Q): HA 4.006 4.006 4.197 -0.191 RESID 15 (Q): H 7.593 7.593 7.778 -0.185 RESID 16 (L): HA 4.207 4.207 4.162 0.045 RESID 16 (L): H 8.168 8.168 8.539 -0.371 RESID 17 (E): HA 4.176 4.176 3.996 0.180 RESID 17 (E): H 8.113 8.113 8.342 -0.229 RESID 18 (N): HA 4.488 4.488 4.498 -0.010 RESID 18 (N): H 7.478 7.478 7.933 -0.455 RESID 19 (Y): HA 4.535 4.535 4.416 0.119 RESID 19 (Y): H 7.928 7.928 7.902 0.026 RESID 20 (C): HA 4.697 4.697 4.433 0.264 RESID 20 (C): H 7.521 7.521 8.024 -0.503 N HA C CA CB H RESID 3 (V): ----- -0.136 ----- ----- ----- 0.292 RESID 4 (E): ----- 0.137 ----- ----- ----- -0.669 RESID 5 (Q): ----- -0.302 ----- ----- ----- 0.909 RESID 6 (C): ----- 0.092 ----- ----- ----- -0.153 RESID 7 (C): ----- 0.490 ----- ----- ----- -0.256 RESID 8 (T): ----- -0.276 ----- ----- ----- 0.445 RESID 9 (S): ----- -0.000 ----- ----- ----- -0.739 RESID 10 (I): ----- 0.428 ----- ----- ----- -0.460 RESID 11 (C): ----- 0.071 ----- ----- ----- 0.983 RESID 12 (S): ----- -0.034 ----- ----- ----- -0.320 RESID 13 (L): ----- -0.178 ----- ----- ----- 0.021 RESID 14 (Y): ----- -0.015 ----- ----- ----- -0.311 RESID 15 (Q): ----- -0.191 ----- ----- ----- -0.185 RESID 16 (L): ----- 0.045 ----- ----- ----- -0.371 RESID 17 (E): ----- 0.180 ----- ----- ----- -0.229 RESID 18 (N): ----- -0.010 ----- ----- ----- -0.455 RESID 19 (Y): ----- 0.119 ----- ----- ----- 0.026 RESID 20 (C): ----- 0.264 ----- ----- ----- -0.503 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 19 Average Difference: -0.041 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 19 Average Difference: 0.089 +/- 0.483 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.236 0.681 RESID 2 (I): H 8.533 8.533 8.300 0.233 RESID 3 (V): HA 3.652 3.652 3.893 -0.241 RESID 3 (V): H 8.123 8.123 7.850 0.273 RESID 4 (E): HA 4.242 4.242 3.933 0.309 RESID 4 (E): H 8.135 8.135 8.951 -0.816 RESID 5 (Q): HA 4.095 4.095 4.417 -0.322 RESID 5 (Q): H 8.277 8.277 7.589 0.688 RESID 6 (C): HA 4.945 4.945 4.730 0.215 RESID 6 (C): H 8.307 8.307 8.056 0.251 RESID 7 (C): HA 4.880 4.880 4.428 0.452 RESID 7 (C): H 8.307 8.307 8.502 -0.195 RESID 8 (T): HA 4.096 4.096 4.390 -0.294 RESID 8 (T): H 8.242 8.242 7.774 0.468 RESID 9 (S): HA 4.787 4.787 4.806 -0.019 RESID 9 (S): H 7.453 7.453 8.284 -0.831 RESID 10 (I): HA 4.409 4.409 3.955 0.454 RESID 10 (I): H 7.831 7.831 8.257 -0.426 RESID 11 (C): HA 4.948 4.948 4.665 0.283 RESID 11 (C): H 9.663 9.663 8.716 0.947 RESID 12 (S): HA 4.621 4.621 4.734 -0.113 RESID 12 (S): H 8.777 8.777 8.033 0.744 RESID 13 (L): HA 3.910 3.910 3.840 0.070 RESID 13 (L): H 8.660 8.660 8.691 -0.031 RESID 14 (Y): HA 4.190 4.190 4.211 -0.021 RESID 14 (Y): H 7.523 7.523 7.729 -0.206 RESID 15 (Q): HA 4.006 4.006 3.895 0.111 RESID 15 (Q): H 7.593 7.593 7.658 -0.065 RESID 16 (L): HA 4.207 4.207 4.156 0.051 RESID 16 (L): H 8.168 8.168 8.357 -0.189 RESID 17 (E): HA 4.176 4.176 3.952 0.224 RESID 17 (E): H 8.113 8.113 8.700 -0.587 RESID 18 (N): HA 4.488 4.488 4.472 0.016 RESID 18 (N): H 7.478 7.478 7.838 -0.360 RESID 19 (Y): HA 4.535 4.535 4.409 0.126 RESID 19 (Y): H 7.928 7.928 7.828 0.100 RESID 20 (C): HA 4.697 4.697 4.305 0.392 RESID 20 (C): H 7.521 7.521 8.129 -0.608 N HA C CA CB H RESID 3 (V): ----- -0.241 ----- ----- ----- 0.273 RESID 4 (E): ----- 0.309 ----- ----- ----- -0.816 RESID 5 (Q): ----- -0.322 ----- ----- ----- 0.688 RESID 6 (C): ----- 0.215 ----- ----- ----- 0.251 RESID 7 (C): ----- 0.452 ----- ----- ----- -0.195 RESID 8 (T): ----- -0.294 ----- ----- ----- 0.468 RESID 9 (S): ----- -0.019 ----- ----- ----- -0.831 RESID 10 (I): ----- 0.454 ----- ----- ----- -0.426 RESID 11 (C): ----- 0.283 ----- ----- ----- 0.947 RESID 12 (S): ----- -0.113 ----- ----- ----- 0.744 RESID 13 (L): ----- 0.070 ----- ----- ----- -0.031 RESID 14 (Y): ----- -0.021 ----- ----- ----- -0.206 RESID 15 (Q): ----- 0.111 ----- ----- ----- -0.065 RESID 16 (L): ----- 0.051 ----- ----- ----- -0.189 RESID 17 (E): ----- 0.224 ----- ----- ----- -0.587 RESID 18 (N): ----- 0.016 ----- ----- ----- -0.360 RESID 19 (Y): ----- 0.126 ----- ----- ----- 0.100 RESID 20 (C): ----- 0.392 ----- ----- ----- -0.608 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 19 Average Difference: -0.125 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 19 Average Difference: 0.032 +/- 0.518 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.062 0.855 RESID 2 (I): H 8.533 8.533 8.229 0.304 RESID 3 (V): HA 3.652 3.652 3.578 0.074 RESID 3 (V): H 8.123 8.123 7.896 0.227 RESID 4 (E): HA 4.242 4.242 3.930 0.312 RESID 4 (E): H 8.135 8.135 8.131 0.004 RESID 5 (Q): HA 4.095 4.095 4.107 -0.012 RESID 5 (Q): H 8.277 8.277 7.995 0.282 RESID 6 (C): HA 4.945 4.945 4.961 -0.016 RESID 6 (C): H 8.307 8.307 8.032 0.275 RESID 7 (C): HA 4.880 4.880 4.290 0.590 RESID 7 (C): H 8.307 8.307 8.125 0.182 RESID 8 (T): HA 4.096 4.096 4.335 -0.239 RESID 8 (T): H 8.242 8.242 8.241 0.001 RESID 9 (S): HA 4.787 4.787 4.718 0.069 RESID 9 (S): H 7.453 7.453 7.726 -0.273 RESID 10 (I): HA 4.409 4.409 3.976 0.433 RESID 10 (I): H 7.831 7.831 8.256 -0.425 RESID 11 (C): HA 4.948 4.948 5.185 -0.237 RESID 11 (C): H 9.663 9.663 8.591 1.072 RESID 12 (S): HA 4.621 4.621 4.826 -0.205 RESID 12 (S): H 8.777 8.777 8.636 0.141 RESID 13 (L): HA 3.910 3.910 4.087 -0.177 RESID 13 (L): H 8.660 8.660 8.481 0.179 RESID 14 (Y): HA 4.190 4.190 4.284 -0.094 RESID 14 (Y): H 7.523 7.523 7.734 -0.211 RESID 15 (Q): HA 4.006 4.006 3.801 0.205 RESID 15 (Q): H 7.593 7.593 7.756 -0.163 RESID 16 (L): HA 4.207 4.207 4.130 0.077 RESID 16 (L): H 8.168 8.168 7.701 0.467 RESID 17 (E): HA 4.176 4.176 4.044 0.132 RESID 17 (E): H 8.113 8.113 8.433 -0.320 RESID 18 (N): HA 4.488 4.488 4.551 -0.063 RESID 18 (N): H 7.478 7.478 7.728 -0.250 RESID 19 (Y): HA 4.535 4.535 4.438 0.097 RESID 19 (Y): H 7.928 7.928 8.135 -0.207 RESID 20 (C): HA 4.697 4.697 4.478 0.219 RESID 20 (C): H 7.521 7.521 8.065 -0.544 N HA C CA CB H RESID 3 (V): ----- 0.074 ----- ----- ----- 0.227 RESID 4 (E): ----- 0.312 ----- ----- ----- 0.004 RESID 5 (Q): ----- -0.012 ----- ----- ----- 0.282 RESID 6 (C): ----- -0.016 ----- ----- ----- 0.275 RESID 7 (C): ----- 0.590 ----- ----- ----- 0.182 RESID 8 (T): ----- -0.239 ----- ----- ----- 0.001 RESID 9 (S): ----- 0.069 ----- ----- ----- -0.273 RESID 10 (I): ----- 0.433 ----- ----- ----- -0.425 RESID 11 (C): ----- -0.237 ----- ----- ----- 1.072 RESID 12 (S): ----- -0.205 ----- ----- ----- 0.141 RESID 13 (L): ----- -0.177 ----- ----- ----- 0.179 RESID 14 (Y): ----- -0.094 ----- ----- ----- -0.211 RESID 15 (Q): ----- 0.205 ----- ----- ----- -0.163 RESID 16 (L): ----- 0.077 ----- ----- ----- 0.467 RESID 17 (E): ----- 0.132 ----- ----- ----- -0.320 RESID 18 (N): ----- -0.063 ----- ----- ----- -0.250 RESID 19 (Y): ----- 0.097 ----- ----- ----- -0.207 RESID 20 (C): ----- 0.219 ----- ----- ----- -0.544 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 19 Average Difference: -0.106 +/- 0.287 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: 0.369 ppm Count: 19 Average Difference: -0.039 +/- 0.377 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.403 0.514 RESID 2 (I): H 8.533 8.533 7.817 0.716 RESID 3 (V): HA 3.652 3.652 3.867 -0.215 RESID 3 (V): H 8.123 8.123 7.769 0.354 RESID 4 (E): HA 4.242 4.242 3.979 0.263 RESID 4 (E): H 8.135 8.135 8.951 -0.816 RESID 5 (Q): HA 4.095 4.095 4.435 -0.340 RESID 5 (Q): H 8.277 8.277 7.594 0.683 RESID 6 (C): HA 4.945 4.945 4.762 0.183 RESID 6 (C): H 8.307 8.307 8.002 0.305 RESID 7 (C): HA 4.880 4.880 4.452 0.428 RESID 7 (C): H 8.307 8.307 8.475 -0.168 RESID 8 (T): HA 4.096 4.096 4.470 -0.374 RESID 8 (T): H 8.242 8.242 7.644 0.598 RESID 9 (S): HA 4.787 4.787 4.766 0.021 RESID 9 (S): H 7.453 7.453 8.039 -0.586 RESID 10 (I): HA 4.409 4.409 4.012 0.397 RESID 10 (I): H 7.831 7.831 8.297 -0.466 RESID 11 (C): HA 4.948 4.948 5.317 -0.369 RESID 11 (C): H 9.663 9.663 8.266 1.397 RESID 12 (S): HA 4.621 4.621 4.844 -0.223 RESID 12 (S): H 8.777 8.777 8.623 0.154 RESID 13 (L): HA 3.910 3.910 4.045 -0.135 RESID 13 (L): H 8.660 8.660 8.611 0.049 RESID 14 (Y): HA 4.190 4.190 4.308 -0.118 RESID 14 (Y): H 7.523 7.523 7.737 -0.214 RESID 15 (Q): HA 4.006 4.006 3.891 0.115 RESID 15 (Q): H 7.593 7.593 7.729 -0.136 RESID 16 (L): HA 4.207 4.207 4.122 0.085 RESID 16 (L): H 8.168 8.168 7.945 0.223 RESID 17 (E): HA 4.176 4.176 3.952 0.224 RESID 17 (E): H 8.113 8.113 8.422 -0.309 RESID 18 (N): HA 4.488 4.488 4.441 0.047 RESID 18 (N): H 7.478 7.478 7.596 -0.118 RESID 19 (Y): HA 4.535 4.535 4.459 0.076 RESID 19 (Y): H 7.928 7.928 7.671 0.257 RESID 20 (C): HA 4.697 4.697 4.302 0.395 RESID 20 (C): H 7.521 7.521 8.183 -0.662 N HA C CA CB H RESID 3 (V): ----- -0.215 ----- ----- ----- 0.354 RESID 4 (E): ----- 0.263 ----- ----- ----- -0.816 RESID 5 (Q): ----- -0.340 ----- ----- ----- 0.683 RESID 6 (C): ----- 0.183 ----- ----- ----- 0.305 RESID 7 (C): ----- 0.428 ----- ----- ----- -0.168 RESID 8 (T): ----- -0.374 ----- ----- ----- 0.598 RESID 9 (S): ----- 0.021 ----- ----- ----- -0.586 RESID 10 (I): ----- 0.397 ----- ----- ----- -0.466 RESID 11 (C): ----- -0.369 ----- ----- ----- 1.397 RESID 12 (S): ----- -0.223 ----- ----- ----- 0.154 RESID 13 (L): ----- -0.135 ----- ----- ----- 0.049 RESID 14 (Y): ----- -0.118 ----- ----- ----- -0.214 RESID 15 (Q): ----- 0.115 ----- ----- ----- -0.136 RESID 16 (L): ----- 0.085 ----- ----- ----- 0.223 RESID 17 (E): ----- 0.224 ----- ----- ----- -0.309 RESID 18 (N): ----- 0.047 ----- ----- ----- -0.118 RESID 19 (Y): ----- 0.076 ----- ----- ----- 0.257 RESID 20 (C): ----- 0.395 ----- ----- ----- -0.662 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 19 Average Difference: -0.051 +/- 0.280 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: 0.539 ppm Count: 19 Average Difference: -0.066 +/- 0.549 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.570 0.347 RESID 2 (I): H 8.533 8.533 8.050 0.483 RESID 3 (V): HA 3.652 3.652 3.652 -0.000 RESID 3 (V): H 8.123 8.123 7.962 0.161 RESID 4 (E): HA 4.242 4.242 4.131 0.111 RESID 4 (E): H 8.135 8.135 8.923 -0.788 RESID 5 (Q): HA 4.095 4.095 4.434 -0.339 RESID 5 (Q): H 8.277 8.277 7.558 0.719 RESID 6 (C): HA 4.945 4.945 5.039 -0.094 RESID 6 (C): H 8.307 8.307 8.006 0.301 RESID 7 (C): HA 4.880 4.880 4.359 0.521 RESID 7 (C): H 8.307 8.307 8.710 -0.403 RESID 8 (T): HA 4.096 4.096 4.393 -0.297 RESID 8 (T): H 8.242 8.242 8.371 -0.129 RESID 9 (S): HA 4.787 4.787 4.732 0.055 RESID 9 (S): H 7.453 7.453 7.638 -0.185 RESID 10 (I): HA 4.409 4.409 3.991 0.418 RESID 10 (I): H 7.831 7.831 8.314 -0.483 RESID 11 (C): HA 4.948 4.948 4.804 0.144 RESID 11 (C): H 9.663 9.663 8.688 0.975 RESID 12 (S): HA 4.621 4.621 4.856 -0.235 RESID 12 (S): H 8.777 8.777 8.359 0.418 RESID 13 (L): HA 3.910 3.910 4.036 -0.126 RESID 13 (L): H 8.660 8.660 8.632 0.028 RESID 14 (Y): HA 4.190 4.190 4.675 -0.485 RESID 14 (Y): H 7.523 7.523 7.727 -0.204 RESID 15 (Q): HA 4.006 4.006 4.297 -0.291 RESID 15 (Q): H 7.593 7.593 7.854 -0.261 RESID 16 (L): HA 4.207 4.207 4.250 -0.043 RESID 16 (L): H 8.168 8.168 8.408 -0.240 RESID 17 (E): HA 4.176 4.176 3.927 0.249 RESID 17 (E): H 8.113 8.113 8.285 -0.172 RESID 18 (N): HA 4.488 4.488 4.499 -0.011 RESID 18 (N): H 7.478 7.478 7.874 -0.396 RESID 19 (Y): HA 4.535 4.535 4.481 0.054 RESID 19 (Y): H 7.928 7.928 7.566 0.362 RESID 20 (C): HA 4.697 4.697 4.333 0.364 RESID 20 (C): H 7.521 7.521 8.079 -0.558 N HA C CA CB H RESID 3 (V): ----- -0.000 ----- ----- ----- 0.161 RESID 4 (E): ----- 0.111 ----- ----- ----- -0.788 RESID 5 (Q): ----- -0.339 ----- ----- ----- 0.719 RESID 6 (C): ----- -0.094 ----- ----- ----- 0.301 RESID 7 (C): ----- 0.521 ----- ----- ----- -0.403 RESID 8 (T): ----- -0.297 ----- ----- ----- -0.129 RESID 9 (S): ----- 0.055 ----- ----- ----- -0.185 RESID 10 (I): ----- 0.418 ----- ----- ----- -0.483 RESID 11 (C): ----- 0.144 ----- ----- ----- 0.975 RESID 12 (S): ----- -0.235 ----- ----- ----- 0.418 RESID 13 (L): ----- -0.126 ----- ----- ----- 0.028 RESID 14 (Y): ----- -0.485 ----- ----- ----- -0.204 RESID 15 (Q): ----- -0.291 ----- ----- ----- -0.261 RESID 16 (L): ----- -0.043 ----- ----- ----- -0.240 RESID 17 (E): ----- 0.249 ----- ----- ----- -0.172 RESID 18 (N): ----- -0.011 ----- ----- ----- -0.396 RESID 19 (Y): ----- 0.054 ----- ----- ----- 0.362 RESID 20 (C): ----- 0.364 ----- ----- ----- -0.558 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 19 Average Difference: -0.018 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 19 Average Difference: 0.020 +/- 0.463 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.495 0.422 RESID 2 (I): H 8.533 8.533 7.757 0.776 RESID 3 (V): HA 3.652 3.652 3.828 -0.176 RESID 3 (V): H 8.123 8.123 7.590 0.533 RESID 4 (E): HA 4.242 4.242 3.912 0.330 RESID 4 (E): H 8.135 8.135 8.941 -0.806 RESID 5 (Q): HA 4.095 4.095 4.513 -0.418 RESID 5 (Q): H 8.277 8.277 7.838 0.439 RESID 6 (C): HA 4.945 4.945 4.918 0.027 RESID 6 (C): H 8.307 8.307 7.823 0.484 RESID 7 (C): HA 4.880 4.880 4.418 0.462 RESID 7 (C): H 8.307 8.307 8.533 -0.226 RESID 8 (T): HA 4.096 4.096 4.343 -0.247 RESID 8 (T): H 8.242 8.242 8.065 0.177 RESID 9 (S): HA 4.787 4.787 4.707 0.080 RESID 9 (S): H 7.453 7.453 7.574 -0.121 RESID 10 (I): HA 4.409 4.409 3.961 0.448 RESID 10 (I): H 7.831 7.831 8.306 -0.475 RESID 11 (C): HA 4.948 4.948 5.144 -0.196 RESID 11 (C): H 9.663 9.663 8.527 1.137 RESID 12 (S): HA 4.621 4.621 4.785 -0.164 RESID 12 (S): H 8.777 8.777 9.025 -0.248 RESID 13 (L): HA 3.910 3.910 4.054 -0.144 RESID 13 (L): H 8.660 8.660 8.653 0.007 RESID 14 (Y): HA 4.190 4.190 4.222 -0.032 RESID 14 (Y): H 7.523 7.523 7.829 -0.306 RESID 15 (Q): HA 4.006 4.006 4.278 -0.272 RESID 15 (Q): H 7.593 7.593 8.030 -0.437 RESID 16 (L): HA 4.207 4.207 4.576 -0.369 RESID 16 (L): H 8.168 8.168 8.156 0.012 RESID 17 (E): HA 4.176 4.176 4.040 0.136 RESID 17 (E): H 8.113 8.113 8.582 -0.469 RESID 18 (N): HA 4.488 4.488 4.643 -0.155 RESID 18 (N): H 7.478 7.478 7.613 -0.135 RESID 19 (Y): HA 4.535 4.535 4.442 0.093 RESID 19 (Y): H 7.928 7.928 7.815 0.113 RESID 20 (C): HA 4.697 4.697 4.442 0.255 RESID 20 (C): H 7.521 7.521 8.083 -0.562 N HA C CA CB H RESID 3 (V): ----- -0.176 ----- ----- ----- 0.533 RESID 4 (E): ----- 0.330 ----- ----- ----- -0.806 RESID 5 (Q): ----- -0.418 ----- ----- ----- 0.439 RESID 6 (C): ----- 0.027 ----- ----- ----- 0.484 RESID 7 (C): ----- 0.462 ----- ----- ----- -0.226 RESID 8 (T): ----- -0.247 ----- ----- ----- 0.177 RESID 9 (S): ----- 0.080 ----- ----- ----- -0.121 RESID 10 (I): ----- 0.448 ----- ----- ----- -0.475 RESID 11 (C): ----- -0.196 ----- ----- ----- 1.137 RESID 12 (S): ----- -0.164 ----- ----- ----- -0.248 RESID 13 (L): ----- -0.144 ----- ----- ----- 0.007 RESID 14 (Y): ----- -0.032 ----- ----- ----- -0.306 RESID 15 (Q): ----- -0.272 ----- ----- ----- -0.437 RESID 16 (L): ----- -0.369 ----- ----- ----- 0.012 RESID 17 (E): ----- 0.136 ----- ----- ----- -0.469 RESID 18 (N): ----- -0.155 ----- ----- ----- -0.135 RESID 19 (Y): ----- 0.093 ----- ----- ----- 0.113 RESID 20 (C): ----- 0.255 ----- ----- ----- -0.562 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 19 Average Difference: -0.004 +/- 0.278 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: 0.486 ppm Count: 19 Average Difference: 0.006 +/- 0.499 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.335 0.582 RESID 2 (I): H 8.533 8.533 8.145 0.388 RESID 3 (V): HA 3.652 3.652 3.651 0.001 RESID 3 (V): H 8.123 8.123 7.762 0.361 RESID 4 (E): HA 4.242 4.242 4.068 0.174 RESID 4 (E): H 8.135 8.135 8.290 -0.155 RESID 5 (Q): HA 4.095 4.095 4.212 -0.117 RESID 5 (Q): H 8.277 8.277 7.981 0.296 RESID 6 (C): HA 4.945 4.945 4.877 0.068 RESID 6 (C): H 8.307 8.307 8.295 0.012 RESID 7 (C): HA 4.880 4.880 4.359 0.521 RESID 7 (C): H 8.307 8.307 8.484 -0.177 RESID 8 (T): HA 4.096 4.096 4.336 -0.240 RESID 8 (T): H 8.242 8.242 8.441 -0.199 RESID 9 (S): HA 4.787 4.787 4.709 0.078 RESID 9 (S): H 7.453 7.453 7.628 -0.175 RESID 10 (I): HA 4.409 4.409 4.074 0.335 RESID 10 (I): H 7.831 7.831 8.177 -0.346 RESID 11 (C): HA 4.948 4.948 5.182 -0.234 RESID 11 (C): H 9.663 9.663 8.272 1.391 RESID 12 (S): HA 4.621 4.621 4.846 -0.225 RESID 12 (S): H 8.777 8.777 8.891 -0.114 RESID 13 (L): HA 3.910 3.910 4.085 -0.175 RESID 13 (L): H 8.660 8.660 8.547 0.113 RESID 14 (Y): HA 4.190 4.190 4.683 -0.493 RESID 14 (Y): H 7.523 7.523 7.171 0.352 RESID 15 (Q): HA 4.006 4.006 4.108 -0.102 RESID 15 (Q): H 7.593 7.593 7.613 -0.020 RESID 16 (L): HA 4.207 4.207 4.250 -0.043 RESID 16 (L): H 8.168 8.168 8.044 0.124 RESID 17 (E): HA 4.176 4.176 4.041 0.135 RESID 17 (E): H 8.113 8.113 7.888 0.225 RESID 18 (N): HA 4.488 4.488 4.452 0.036 RESID 18 (N): H 7.478 7.478 7.772 -0.294 RESID 19 (Y): HA 4.535 4.535 4.644 -0.109 RESID 19 (Y): H 7.928 7.928 7.527 0.401 RESID 20 (C): HA 4.697 4.697 4.409 0.288 RESID 20 (C): H 7.521 7.521 8.173 -0.652 N HA C CA CB H RESID 3 (V): ----- 0.001 ----- ----- ----- 0.361 RESID 4 (E): ----- 0.174 ----- ----- ----- -0.155 RESID 5 (Q): ----- -0.117 ----- ----- ----- 0.296 RESID 6 (C): ----- 0.068 ----- ----- ----- 0.012 RESID 7 (C): ----- 0.521 ----- ----- ----- -0.177 RESID 8 (T): ----- -0.240 ----- ----- ----- -0.199 RESID 9 (S): ----- 0.078 ----- ----- ----- -0.175 RESID 10 (I): ----- 0.335 ----- ----- ----- -0.346 RESID 11 (C): ----- -0.234 ----- ----- ----- 1.391 RESID 12 (S): ----- -0.225 ----- ----- ----- -0.114 RESID 13 (L): ----- -0.175 ----- ----- ----- 0.113 RESID 14 (Y): ----- -0.493 ----- ----- ----- 0.352 RESID 15 (Q): ----- -0.102 ----- ----- ----- -0.020 RESID 16 (L): ----- -0.043 ----- ----- ----- 0.124 RESID 17 (E): ----- 0.135 ----- ----- ----- 0.225 RESID 18 (N): ----- 0.036 ----- ----- ----- -0.294 RESID 19 (Y): ----- -0.109 ----- ----- ----- 0.401 RESID 20 (C): ----- 0.288 ----- ----- ----- -0.652 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 19 Average Difference: -0.025 +/- 0.272 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: 0.425 ppm Count: 19 Average Difference: -0.081 +/- 0.429 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.887 0.030 RESID 2 (I): H 8.533 8.533 8.116 0.417 RESID 3 (V): HA 3.652 3.652 3.862 -0.210 RESID 3 (V): H 8.123 8.123 7.689 0.434 RESID 4 (E): HA 4.242 4.242 3.773 0.469 RESID 4 (E): H 8.135 8.135 8.991 -0.856 RESID 5 (Q): HA 4.095 4.095 4.168 -0.073 RESID 5 (Q): H 8.277 8.277 8.053 0.224 RESID 6 (C): HA 4.945 4.945 4.551 0.394 RESID 6 (C): H 8.307 8.307 7.754 0.553 RESID 7 (C): HA 4.880 4.880 4.450 0.430 RESID 7 (C): H 8.307 8.307 7.921 0.386 RESID 8 (T): HA 4.096 4.096 4.266 -0.170 RESID 8 (T): H 8.242 8.242 8.223 0.019 RESID 9 (S): HA 4.787 4.787 4.662 0.125 RESID 9 (S): H 7.453 7.453 7.630 -0.177 RESID 10 (I): HA 4.409 4.409 4.058 0.351 RESID 10 (I): H 7.831 7.831 8.169 -0.338 RESID 11 (C): HA 4.948 4.948 5.079 -0.131 RESID 11 (C): H 9.663 9.663 8.535 1.128 RESID 12 (S): HA 4.621 4.621 4.936 -0.315 RESID 12 (S): H 8.777 8.777 8.739 0.038 RESID 13 (L): HA 3.910 3.910 4.048 -0.138 RESID 13 (L): H 8.660 8.660 8.640 0.020 RESID 14 (Y): HA 4.190 4.190 4.636 -0.446 RESID 14 (Y): H 7.523 7.523 7.743 -0.220 RESID 15 (Q): HA 4.006 4.006 4.295 -0.289 RESID 15 (Q): H 7.593 7.593 7.869 -0.276 RESID 16 (L): HA 4.207 4.207 4.127 0.080 RESID 16 (L): H 8.168 8.168 7.980 0.188 RESID 17 (E): HA 4.176 4.176 3.971 0.205 RESID 17 (E): H 8.113 8.113 8.281 -0.168 RESID 18 (N): HA 4.488 4.488 4.698 -0.210 RESID 18 (N): H 7.478 7.478 8.081 -0.603 RESID 19 (Y): HA 4.535 4.535 4.414 0.121 RESID 19 (Y): H 7.928 7.928 7.858 0.070 RESID 20 (C): HA 4.697 4.697 4.281 0.416 RESID 20 (C): H 7.521 7.521 8.325 -0.804 N HA C CA CB H RESID 3 (V): ----- -0.210 ----- ----- ----- 0.434 RESID 4 (E): ----- 0.469 ----- ----- ----- -0.856 RESID 5 (Q): ----- -0.073 ----- ----- ----- 0.224 RESID 6 (C): ----- 0.394 ----- ----- ----- 0.553 RESID 7 (C): ----- 0.430 ----- ----- ----- 0.386 RESID 8 (T): ----- -0.170 ----- ----- ----- 0.019 RESID 9 (S): ----- 0.125 ----- ----- ----- -0.177 RESID 10 (I): ----- 0.351 ----- ----- ----- -0.338 RESID 11 (C): ----- -0.131 ----- ----- ----- 1.128 RESID 12 (S): ----- -0.315 ----- ----- ----- 0.038 RESID 13 (L): ----- -0.138 ----- ----- ----- 0.020 RESID 14 (Y): ----- -0.446 ----- ----- ----- -0.220 RESID 15 (Q): ----- -0.289 ----- ----- ----- -0.276 RESID 16 (L): ----- 0.080 ----- ----- ----- 0.188 RESID 17 (E): ----- 0.205 ----- ----- ----- -0.168 RESID 18 (N): ----- -0.210 ----- ----- ----- -0.603 RESID 19 (Y): ----- 0.121 ----- ----- ----- 0.070 RESID 20 (C): ----- 0.416 ----- ----- ----- -0.804 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 19 Average Difference: -0.034 +/- 0.284 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: 0.471 ppm Count: 19 Average Difference: -0.002 +/- 0.484 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.917 3.917 3.227 0.690 RESID 2 (I): H 8.533 8.533 8.116 0.417 RESID 3 (V): HA 3.652 3.652 3.613 0.039 RESID 3 (V): H 8.123 8.123 7.841 0.282 RESID 4 (E): HA 4.242 4.242 3.984 0.258 RESID 4 (E): H 8.135 8.135 8.185 -0.050 RESID 5 (Q): HA 4.095 4.095 4.167 -0.072 RESID 5 (Q): H 8.277 8.277 8.275 0.002 RESID 6 (C): HA 4.945 4.945 4.858 0.087 RESID 6 (C): H 8.307 8.307 7.506 0.801 RESID 7 (C): HA 4.880 4.880 4.298 0.582 RESID 7 (C): H 8.307 8.307 8.653 -0.346 RESID 8 (T): HA 4.096 4.096 4.355 -0.259 RESID 8 (T): H 8.242 8.242 8.217 0.025 RESID 9 (S): HA 4.787 4.787 4.712 0.075 RESID 9 (S): H 7.453 7.453 7.577 -0.124 RESID 10 (I): HA 4.409 4.409 4.049 0.360 RESID 10 (I): H 7.831 7.831 8.298 -0.467 RESID 11 (C): HA 4.948 4.948 5.227 -0.279 RESID 11 (C): H 9.663 9.663 8.347 1.316 RESID 12 (S): HA 4.621 4.621 4.880 -0.259 RESID 12 (S): H 8.777 8.777 8.582 0.195 RESID 13 (L): HA 3.910 3.910 4.087 -0.177 RESID 13 (L): H 8.660 8.660 8.681 -0.021 RESID 14 (Y): HA 4.190 4.190 4.193 -0.003 RESID 14 (Y): H 7.523 7.523 7.732 -0.209 RESID 15 (Q): HA 4.006 4.006 4.167 -0.161 RESID 15 (Q): H 7.593 7.593 7.817 -0.224 RESID 16 (L): HA 4.207 4.207 4.170 0.037 RESID 16 (L): H 8.168 8.168 7.900 0.268 RESID 17 (E): HA 4.176 4.176 3.977 0.199 RESID 17 (E): H 8.113 8.113 8.526 -0.413 RESID 18 (N): HA 4.488 4.488 4.442 0.046 RESID 18 (N): H 7.478 7.478 7.785 -0.307 RESID 19 (Y): HA 4.535 4.535 4.459 0.076 RESID 19 (Y): H 7.928 7.928 7.390 0.538 RESID 20 (C): HA 4.697 4.697 4.294 0.403 RESID 20 (C): H 7.521 7.521 8.201 -0.680 N HA C CA CB H RESID 3 (V): ----- 0.039 ----- ----- ----- 0.282 RESID 4 (E): ----- 0.258 ----- ----- ----- -0.050 RESID 5 (Q): ----- -0.072 ----- ----- ----- 0.002 RESID 6 (C): ----- 0.087 ----- ----- ----- 0.801 RESID 7 (C): ----- 0.582 ----- ----- ----- -0.346 RESID 8 (T): ----- -0.259 ----- ----- ----- 0.025 RESID 9 (S): ----- 0.075 ----- ----- ----- -0.124 RESID 10 (I): ----- 0.360 ----- ----- ----- -0.467 RESID 11 (C): ----- -0.279 ----- ----- ----- 1.316 RESID 12 (S): ----- -0.259 ----- ----- ----- 0.195 RESID 13 (L): ----- -0.177 ----- ----- ----- -0.021 RESID 14 (Y): ----- -0.003 ----- ----- ----- -0.209 RESID 15 (Q): ----- -0.161 ----- ----- ----- -0.224 RESID 16 (L): ----- 0.037 ----- ----- ----- 0.268 RESID 17 (E): ----- 0.199 ----- ----- ----- -0.413 RESID 18 (N): ----- 0.046 ----- ----- ----- -0.307 RESID 19 (Y): ----- 0.076 ----- ----- ----- 0.538 RESID 20 (C): ----- 0.403 ----- ----- ----- -0.680 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 19 Average Difference: -0.086 +/- 0.276 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: 0.470 ppm Count: 19 Average Difference: -0.053 +/- 0.480 ppm