For BMRB entry 17699: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 533 (V): HA 4.157 4.157 3.910 0.247 RESID 533 (V): H 8.690 8.690 8.556 0.134 RESID 534 (R): HA 4.346 4.346 4.282 0.064 RESID 534 (R): H 8.630 8.630 8.611 0.019 RESID 535 (V): HA 4.070 4.070 3.986 0.084 RESID 535 (V): H 8.244 8.244 7.642 0.602 RESID 536 (A): HA 4.264 4.264 4.620 -0.356 RESID 536 (A): H 8.435 8.435 7.579 0.856 RESID 537 (R): HA 4.347 4.347 4.386 -0.039 RESID 537 (R): H 8.264 8.264 8.411 -0.147 RESID 538 (K): HA 4.349 4.349 4.052 0.297 RESID 538 (K): H 8.377 8.377 7.726 0.651 RESID 539 (L): HA 4.188 4.188 4.045 0.143 RESID 539 (L): H 8.136 8.136 8.891 -0.755 RESID 540 (D): HA 4.433 4.433 4.759 -0.326 RESID 540 (D): H 8.037 8.037 8.348 -0.311 RESID 541 (R): HA 4.166 4.166 4.672 -0.506 RESID 541 (R): H 8.127 8.127 7.956 0.171 RESID 542 (Y): HA 4.532 4.532 4.455 0.077 RESID 542 (Y): H 8.032 8.032 8.067 -0.035 RESID 543 (S): HA 4.163 4.163 3.775 0.388 RESID 543 (S): H 8.329 8.329 8.532 -0.203 RESID 544 (E): HA 4.132 4.132 4.246 -0.114 RESID 544 (E): H 8.265 8.265 7.697 0.568 RESID 545 (Y): HA 4.414 4.414 4.719 -0.305 RESID 545 (Y): H 7.910 7.910 7.438 0.472 RESID 546 (G): H 8.464 8.464 8.535 -0.071 RESID 547 (A): HA 4.076 4.076 4.312 -0.236 RESID 547 (A): H 8.457 8.457 8.197 0.260 RESID 548 (A): HA 4.152 4.152 4.485 -0.333 RESID 548 (A): H 7.873 7.873 7.784 0.089 RESID 549 (V): HA 3.831 3.831 4.130 -0.299 RESID 549 (V): H 7.678 7.678 8.186 -0.508 RESID 550 (L): HA 4.016 4.016 4.437 -0.421 RESID 550 (L): H 7.737 7.737 7.919 -0.182 N HA C CA CB H RESID 534 (R): ----- 0.064 ----- ----- ----- 0.019 RESID 535 (V): ----- 0.084 ----- ----- ----- 0.602 RESID 536 (A): ----- -0.356 ----- ----- ----- 0.856 RESID 537 (R): ----- -0.039 ----- ----- ----- -0.147 RESID 538 (K): ----- 0.297 ----- ----- ----- 0.651 RESID 539 (L): ----- 0.143 ----- ----- ----- -0.755 RESID 540 (D): ----- -0.326 ----- ----- ----- -0.311 RESID 541 (R): ----- -0.506 ----- ----- ----- 0.171 RESID 542 (Y): ----- 0.077 ----- ----- ----- -0.035 RESID 543 (S): ----- 0.388 ----- ----- ----- -0.203 RESID 544 (E): ----- -0.114 ----- ----- ----- 0.568 RESID 545 (Y): ----- -0.305 ----- ----- ----- 0.472 RESID 546 (G): ----- ----- ----- ----- ----- -0.071 RESID 547 (A): ----- -0.236 ----- ----- ----- 0.260 RESID 548 (A): ----- -0.333 ----- ----- ----- 0.089 RESID 549 (V): ----- -0.299 ----- ----- ----- -0.508 RESID 550 (L): ----- -0.421 ----- ----- ----- -0.182 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 19 Average Difference: 0.088 +/- 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: 0.423 ppm Count: 18 Average Difference: -0.089 +/- 0.425 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 533 (V): HA 4.157 4.157 4.437 -0.280 RESID 533 (V): H 8.690 8.690 8.645 0.045 RESID 534 (R): HA 4.346 4.346 4.417 -0.071 RESID 534 (R): H 8.630 8.630 8.555 0.075 RESID 535 (V): HA 4.070 4.070 3.891 0.179 RESID 535 (V): H 8.244 8.244 8.155 0.089 RESID 536 (A): HA 4.264 4.264 4.559 -0.295 RESID 536 (A): H 8.435 8.435 7.486 0.949 RESID 537 (R): HA 4.347 4.347 4.477 -0.130 RESID 537 (R): H 8.264 8.264 8.601 -0.337 RESID 538 (K): HA 4.349 4.349 4.159 0.190 RESID 538 (K): H 8.377 8.377 7.654 0.723 RESID 539 (L): HA 4.188 4.188 4.039 0.149 RESID 539 (L): H 8.136 8.136 9.023 -0.887 RESID 540 (D): HA 4.433 4.433 4.727 -0.294 RESID 540 (D): H 8.037 8.037 8.182 -0.145 RESID 541 (R): HA 4.166 4.166 4.662 -0.496 RESID 541 (R): H 8.127 8.127 7.872 0.255 RESID 542 (Y): HA 4.532 4.532 4.487 0.045 RESID 542 (Y): H 8.032 8.032 8.184 -0.152 RESID 543 (S): HA 4.163 4.163 3.772 0.391 RESID 543 (S): H 8.329 8.329 8.530 -0.201 RESID 544 (E): HA 4.132 4.132 4.256 -0.124 RESID 544 (E): H 8.265 8.265 7.803 0.462 RESID 545 (Y): HA 4.414 4.414 4.702 -0.288 RESID 545 (Y): H 7.910 7.910 7.410 0.500 RESID 546 (G): H 8.464 8.464 8.498 -0.034 RESID 547 (A): HA 4.076 4.076 4.282 -0.206 RESID 547 (A): H 8.457 8.457 8.165 0.292 RESID 548 (A): HA 4.152 4.152 4.488 -0.336 RESID 548 (A): H 7.873 7.873 7.787 0.086 RESID 549 (V): HA 3.831 3.831 4.141 -0.310 RESID 549 (V): H 7.678 7.678 8.012 -0.334 RESID 550 (L): HA 4.016 4.016 4.442 -0.426 RESID 550 (L): H 7.737 7.737 8.065 -0.328 N HA C CA CB H RESID 534 (R): ----- -0.071 ----- ----- ----- 0.075 RESID 535 (V): ----- 0.179 ----- ----- ----- 0.089 RESID 536 (A): ----- -0.295 ----- ----- ----- 0.949 RESID 537 (R): ----- -0.130 ----- ----- ----- -0.337 RESID 538 (K): ----- 0.190 ----- ----- ----- 0.723 RESID 539 (L): ----- 0.149 ----- ----- ----- -0.887 RESID 540 (D): ----- -0.294 ----- ----- ----- -0.145 RESID 541 (R): ----- -0.496 ----- ----- ----- 0.255 RESID 542 (Y): ----- 0.045 ----- ----- ----- -0.152 RESID 543 (S): ----- 0.391 ----- ----- ----- -0.201 RESID 544 (E): ----- -0.124 ----- ----- ----- 0.462 RESID 545 (Y): ----- -0.288 ----- ----- ----- 0.500 RESID 546 (G): ----- ----- ----- ----- ----- -0.034 RESID 547 (A): ----- -0.206 ----- ----- ----- 0.292 RESID 548 (A): ----- -0.336 ----- ----- ----- 0.086 RESID 549 (V): ----- -0.310 ----- ----- ----- -0.334 RESID 550 (L): ----- -0.426 ----- ----- ----- -0.328 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 19 Average Difference: 0.123 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 18 Average Difference: -0.059 +/- 0.434 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 533 (V): HA 4.157 4.157 4.366 -0.209 RESID 533 (V): H 8.690 8.690 8.661 0.029 RESID 534 (R): HA 4.346 4.346 4.398 -0.052 RESID 534 (R): H 8.630 8.630 8.597 0.033 RESID 535 (V): HA 4.070 4.070 3.898 0.172 RESID 535 (V): H 8.244 8.244 8.114 0.130 RESID 536 (A): HA 4.264 4.264 4.534 -0.270 RESID 536 (A): H 8.435 8.435 7.482 0.953 RESID 537 (R): HA 4.347 4.347 4.465 -0.118 RESID 537 (R): H 8.264 8.264 8.555 -0.291 RESID 538 (K): HA 4.349 4.349 4.054 0.295 RESID 538 (K): H 8.377 8.377 7.769 0.608 RESID 539 (L): HA 4.188 4.188 4.059 0.129 RESID 539 (L): H 8.136 8.136 8.888 -0.752 RESID 540 (D): HA 4.433 4.433 4.745 -0.312 RESID 540 (D): H 8.037 8.037 8.286 -0.249 RESID 541 (R): HA 4.166 4.166 4.672 -0.506 RESID 541 (R): H 8.127 8.127 8.033 0.094 RESID 542 (Y): HA 4.532 4.532 4.410 0.122 RESID 542 (Y): H 8.032 8.032 8.123 -0.091 RESID 543 (S): HA 4.163 4.163 3.738 0.425 RESID 543 (S): H 8.329 8.329 8.515 -0.186 RESID 544 (E): HA 4.132 4.132 4.235 -0.103 RESID 544 (E): H 8.265 8.265 7.695 0.570 RESID 545 (Y): HA 4.414 4.414 4.721 -0.307 RESID 545 (Y): H 7.910 7.910 7.526 0.384 RESID 546 (G): H 8.464 8.464 8.510 -0.046 RESID 547 (A): HA 4.076 4.076 4.302 -0.226 RESID 547 (A): H 8.457 8.457 8.127 0.330 RESID 548 (A): HA 4.152 4.152 4.485 -0.333 RESID 548 (A): H 7.873 7.873 7.787 0.086 RESID 549 (V): HA 3.831 3.831 4.150 -0.319 RESID 549 (V): H 7.678 7.678 8.005 -0.327 RESID 550 (L): HA 4.016 4.016 4.447 -0.431 RESID 550 (L): H 7.737 7.737 8.017 -0.280 N HA C CA CB H RESID 534 (R): ----- -0.052 ----- ----- ----- 0.033 RESID 535 (V): ----- 0.172 ----- ----- ----- 0.130 RESID 536 (A): ----- -0.270 ----- ----- ----- 0.953 RESID 537 (R): ----- -0.118 ----- ----- ----- -0.291 RESID 538 (K): ----- 0.295 ----- ----- ----- 0.608 RESID 539 (L): ----- 0.129 ----- ----- ----- -0.752 RESID 540 (D): ----- -0.312 ----- ----- ----- -0.249 RESID 541 (R): ----- -0.506 ----- ----- ----- 0.094 RESID 542 (Y): ----- 0.122 ----- ----- ----- -0.091 RESID 543 (S): ----- 0.425 ----- ----- ----- -0.186 RESID 544 (E): ----- -0.103 ----- ----- ----- 0.570 RESID 545 (Y): ----- -0.307 ----- ----- ----- 0.384 RESID 546 (G): ----- ----- ----- ----- ----- -0.046 RESID 547 (A): ----- -0.226 ----- ----- ----- 0.330 RESID 548 (A): ----- -0.333 ----- ----- ----- 0.086 RESID 549 (V): ----- -0.319 ----- ----- ----- -0.327 RESID 550 (L): ----- -0.431 ----- ----- ----- -0.280 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 19 Average Difference: 0.109 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 18 Average Difference: -0.055 +/- 0.405 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 533 (V): HA 4.157 4.157 4.087 0.070 RESID 533 (V): H 8.690 8.690 8.450 0.240 RESID 534 (R): HA 4.346 4.346 4.314 0.032 RESID 534 (R): H 8.630 8.630 8.610 0.020 RESID 535 (V): HA 4.070 4.070 3.952 0.118 RESID 535 (V): H 8.244 8.244 7.649 0.595 RESID 536 (A): HA 4.264 4.264 4.491 -0.227 RESID 536 (A): H 8.435 8.435 7.510 0.925 RESID 537 (R): HA 4.347 4.347 4.437 -0.090 RESID 537 (R): H 8.264 8.264 8.441 -0.177 RESID 538 (K): HA 4.349 4.349 4.122 0.227 RESID 538 (K): H 8.377 8.377 7.631 0.746 RESID 539 (L): HA 4.188 4.188 4.010 0.178 RESID 539 (L): H 8.136 8.136 8.975 -0.839 RESID 540 (D): HA 4.433 4.433 4.808 -0.375 RESID 540 (D): H 8.037 8.037 8.204 -0.167 RESID 541 (R): HA 4.166 4.166 4.579 -0.413 RESID 541 (R): H 8.127 8.127 7.901 0.226 RESID 542 (Y): HA 4.532 4.532 4.461 0.071 RESID 542 (Y): H 8.032 8.032 8.225 -0.193 RESID 543 (S): HA 4.163 4.163 3.763 0.400 RESID 543 (S): H 8.329 8.329 8.522 -0.193 RESID 544 (E): HA 4.132 4.132 4.257 -0.125 RESID 544 (E): H 8.265 8.265 7.770 0.495 RESID 545 (Y): HA 4.414 4.414 4.704 -0.290 RESID 545 (Y): H 7.910 7.910 7.366 0.544 RESID 546 (G): H 8.464 8.464 8.515 -0.051 RESID 547 (A): HA 4.076 4.076 4.295 -0.219 RESID 547 (A): H 8.457 8.457 8.127 0.330 RESID 548 (A): HA 4.152 4.152 4.489 -0.337 RESID 548 (A): H 7.873 7.873 7.784 0.089 RESID 549 (V): HA 3.831 3.831 4.130 -0.299 RESID 549 (V): H 7.678 7.678 8.080 -0.402 RESID 550 (L): HA 4.016 4.016 4.436 -0.420 RESID 550 (L): H 7.737 7.737 7.993 -0.256 N HA C CA CB H RESID 534 (R): ----- 0.032 ----- ----- ----- 0.020 RESID 535 (V): ----- 0.118 ----- ----- ----- 0.595 RESID 536 (A): ----- -0.227 ----- ----- ----- 0.925 RESID 537 (R): ----- -0.090 ----- ----- ----- -0.177 RESID 538 (K): ----- 0.227 ----- ----- ----- 0.746 RESID 539 (L): ----- 0.178 ----- ----- ----- -0.839 RESID 540 (D): ----- -0.375 ----- ----- ----- -0.167 RESID 541 (R): ----- -0.413 ----- ----- ----- 0.226 RESID 542 (Y): ----- 0.071 ----- ----- ----- -0.193 RESID 543 (S): ----- 0.400 ----- ----- ----- -0.193 RESID 544 (E): ----- -0.125 ----- ----- ----- 0.495 RESID 545 (Y): ----- -0.290 ----- ----- ----- 0.544 RESID 546 (G): ----- ----- ----- ----- ----- -0.051 RESID 547 (A): ----- -0.219 ----- ----- ----- 0.330 RESID 548 (A): ----- -0.337 ----- ----- ----- 0.089 RESID 549 (V): ----- -0.299 ----- ----- ----- -0.402 RESID 550 (L): ----- -0.420 ----- ----- ----- -0.256 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 19 Average Difference: 0.092 +/- 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: 0.447 ppm Count: 18 Average Difference: -0.107 +/- 0.447 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 533 (V): HA 4.157 4.157 4.037 0.120 RESID 533 (V): H 8.690 8.690 8.489 0.201 RESID 534 (R): HA 4.346 4.346 4.362 -0.016 RESID 534 (R): H 8.630 8.630 8.525 0.105 RESID 535 (V): HA 4.070 4.070 3.973 0.097 RESID 535 (V): H 8.244 8.244 7.883 0.361 RESID 536 (A): HA 4.264 4.264 4.506 -0.242 RESID 536 (A): H 8.435 8.435 7.460 0.975 RESID 537 (R): HA 4.347 4.347 4.395 -0.048 RESID 537 (R): H 8.264 8.264 8.471 -0.207 RESID 538 (K): HA 4.349 4.349 4.116 0.233 RESID 538 (K): H 8.377 8.377 7.581 0.796 RESID 539 (L): HA 4.188 4.188 3.974 0.214 RESID 539 (L): H 8.136 8.136 8.986 -0.850 RESID 540 (D): HA 4.433 4.433 4.722 -0.289 RESID 540 (D): H 8.037 8.037 8.217 -0.180 RESID 541 (R): HA 4.166 4.166 4.678 -0.512 RESID 541 (R): H 8.127 8.127 7.847 0.280 RESID 542 (Y): HA 4.532 4.532 4.483 0.049 RESID 542 (Y): H 8.032 8.032 8.198 -0.166 RESID 543 (S): HA 4.163 4.163 3.761 0.402 RESID 543 (S): H 8.329 8.329 8.542 -0.213 RESID 544 (E): HA 4.132 4.132 4.253 -0.121 RESID 544 (E): H 8.265 8.265 7.741 0.524 RESID 545 (Y): HA 4.414 4.414 4.706 -0.292 RESID 545 (Y): H 7.910 7.910 7.344 0.566 RESID 546 (G): H 8.464 8.464 8.516 -0.052 RESID 547 (A): HA 4.076 4.076 4.283 -0.207 RESID 547 (A): H 8.457 8.457 8.106 0.351 RESID 548 (A): HA 4.152 4.152 4.493 -0.341 RESID 548 (A): H 7.873 7.873 7.797 0.076 RESID 549 (V): HA 3.831 3.831 4.142 -0.311 RESID 549 (V): H 7.678 7.678 8.035 -0.357 RESID 550 (L): HA 4.016 4.016 4.440 -0.424 RESID 550 (L): H 7.737 7.737 8.042 -0.305 N HA C CA CB H RESID 534 (R): ----- -0.016 ----- ----- ----- 0.105 RESID 535 (V): ----- 0.097 ----- ----- ----- 0.361 RESID 536 (A): ----- -0.242 ----- ----- ----- 0.975 RESID 537 (R): ----- -0.048 ----- ----- ----- -0.207 RESID 538 (K): ----- 0.233 ----- ----- ----- 0.796 RESID 539 (L): ----- 0.214 ----- ----- ----- -0.850 RESID 540 (D): ----- -0.289 ----- ----- ----- -0.180 RESID 541 (R): ----- -0.512 ----- ----- ----- 0.280 RESID 542 (Y): ----- 0.049 ----- ----- ----- -0.166 RESID 543 (S): ----- 0.402 ----- ----- ----- -0.213 RESID 544 (E): ----- -0.121 ----- ----- ----- 0.524 RESID 545 (Y): ----- -0.292 ----- ----- ----- 0.566 RESID 546 (G): ----- ----- ----- ----- ----- -0.052 RESID 547 (A): ----- -0.207 ----- ----- ----- 0.351 RESID 548 (A): ----- -0.341 ----- ----- ----- 0.076 RESID 549 (V): ----- -0.311 ----- ----- ----- -0.357 RESID 550 (L): ----- -0.424 ----- ----- ----- -0.305 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: 0.093 +/- 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: 0.451 ppm Count: 18 Average Difference: -0.106 +/- 0.451 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 533 (V): HA 4.157 4.157 4.128 0.029 RESID 533 (V): H 8.690 8.690 8.434 0.256 RESID 534 (R): HA 4.346 4.346 4.354 -0.008 RESID 534 (R): H 8.630 8.630 8.573 0.057 RESID 535 (V): HA 4.070 4.070 4.073 -0.003 RESID 535 (V): H 8.244 8.244 8.105 0.139 RESID 536 (A): HA 4.264 4.264 4.604 -0.340 RESID 536 (A): H 8.435 8.435 7.544 0.891 RESID 537 (R): HA 4.347 4.347 4.420 -0.073 RESID 537 (R): H 8.264 8.264 8.488 -0.224 RESID 538 (K): HA 4.349 4.349 4.061 0.288 RESID 538 (K): H 8.377 8.377 7.579 0.798 RESID 539 (L): HA 4.188 4.188 4.015 0.173 RESID 539 (L): H 8.136 8.136 9.061 -0.925 RESID 540 (D): HA 4.433 4.433 4.778 -0.345 RESID 540 (D): H 8.037 8.037 8.244 -0.207 RESID 541 (R): HA 4.166 4.166 4.567 -0.401 RESID 541 (R): H 8.127 8.127 8.130 -0.003 RESID 542 (Y): HA 4.532 4.532 4.460 0.072 RESID 542 (Y): H 8.032 8.032 8.122 -0.090 RESID 543 (S): HA 4.163 4.163 3.760 0.403 RESID 543 (S): H 8.329 8.329 8.536 -0.207 RESID 544 (E): HA 4.132 4.132 4.251 -0.119 RESID 544 (E): H 8.265 8.265 7.807 0.458 RESID 545 (Y): HA 4.414 4.414 4.704 -0.290 RESID 545 (Y): H 7.910 7.910 7.425 0.485 RESID 546 (G): H 8.464 8.464 8.525 -0.061 RESID 547 (A): HA 4.076 4.076 4.296 -0.220 RESID 547 (A): H 8.457 8.457 8.184 0.273 RESID 548 (A): HA 4.152 4.152 4.474 -0.322 RESID 548 (A): H 7.873 7.873 7.711 0.162 RESID 549 (V): HA 3.831 3.831 4.061 -0.230 RESID 549 (V): H 7.678 7.678 8.106 -0.428 RESID 550 (L): HA 4.016 4.016 4.437 -0.421 RESID 550 (L): H 7.737 7.737 7.978 -0.241 N HA C CA CB H RESID 534 (R): ----- -0.008 ----- ----- ----- 0.057 RESID 535 (V): ----- -0.003 ----- ----- ----- 0.139 RESID 536 (A): ----- -0.340 ----- ----- ----- 0.891 RESID 537 (R): ----- -0.073 ----- ----- ----- -0.224 RESID 538 (K): ----- 0.288 ----- ----- ----- 0.798 RESID 539 (L): ----- 0.173 ----- ----- ----- -0.925 RESID 540 (D): ----- -0.345 ----- ----- ----- -0.207 RESID 541 (R): ----- -0.401 ----- ----- ----- -0.003 RESID 542 (Y): ----- 0.072 ----- ----- ----- -0.090 RESID 543 (S): ----- 0.403 ----- ----- ----- -0.207 RESID 544 (E): ----- -0.119 ----- ----- ----- 0.458 RESID 545 (Y): ----- -0.290 ----- ----- ----- 0.485 RESID 546 (G): ----- ----- ----- ----- ----- -0.061 RESID 547 (A): ----- -0.220 ----- ----- ----- 0.273 RESID 548 (A): ----- -0.322 ----- ----- ----- 0.162 RESID 549 (V): ----- -0.230 ----- ----- ----- -0.428 RESID 550 (L): ----- -0.421 ----- ----- ----- -0.241 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: 0.097 +/- 0.234 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: 0.429 ppm Count: 18 Average Difference: -0.063 +/- 0.436 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 533 (V): HA 4.157 4.157 4.497 -0.340 RESID 533 (V): H 8.690 8.690 8.032 0.658 RESID 534 (R): HA 4.346 4.346 4.488 -0.142 RESID 534 (R): H 8.630 8.630 8.481 0.149 RESID 535 (V): HA 4.070 4.070 3.900 0.170 RESID 535 (V): H 8.244 8.244 7.955 0.289 RESID 536 (A): HA 4.264 4.264 4.443 -0.179 RESID 536 (A): H 8.435 8.435 7.552 0.883 RESID 537 (R): HA 4.347 4.347 4.430 -0.083 RESID 537 (R): H 8.264 8.264 8.541 -0.277 RESID 538 (K): HA 4.349 4.349 4.020 0.329 RESID 538 (K): H 8.377 8.377 7.779 0.598 RESID 539 (L): HA 4.188 4.188 4.084 0.104 RESID 539 (L): H 8.136 8.136 9.148 -1.012 RESID 540 (D): HA 4.433 4.433 4.760 -0.327 RESID 540 (D): H 8.037 8.037 8.207 -0.170 RESID 541 (R): HA 4.166 4.166 4.567 -0.401 RESID 541 (R): H 8.127 8.127 7.940 0.187 RESID 542 (Y): HA 4.532 4.532 4.494 0.038 RESID 542 (Y): H 8.032 8.032 8.194 -0.162 RESID 543 (S): HA 4.163 4.163 3.810 0.353 RESID 543 (S): H 8.329 8.329 8.569 -0.240 RESID 544 (E): HA 4.132 4.132 4.270 -0.138 RESID 544 (E): H 8.265 8.265 7.738 0.527 RESID 545 (Y): HA 4.414 4.414 4.704 -0.290 RESID 545 (Y): H 7.910 7.910 7.348 0.562 RESID 546 (G): H 8.464 8.464 8.533 -0.069 RESID 547 (A): HA 4.076 4.076 4.291 -0.215 RESID 547 (A): H 8.457 8.457 8.093 0.364 RESID 548 (A): HA 4.152 4.152 4.483 -0.331 RESID 548 (A): H 7.873 7.873 7.737 0.136 RESID 549 (V): HA 3.831 3.831 4.126 -0.295 RESID 549 (V): H 7.678 7.678 8.275 -0.597 RESID 550 (L): HA 4.016 4.016 4.415 -0.399 RESID 550 (L): H 7.737 7.737 7.891 -0.154 N HA C CA CB H RESID 534 (R): ----- -0.142 ----- ----- ----- 0.149 RESID 535 (V): ----- 0.170 ----- ----- ----- 0.289 RESID 536 (A): ----- -0.179 ----- ----- ----- 0.883 RESID 537 (R): ----- -0.083 ----- ----- ----- -0.277 RESID 538 (K): ----- 0.329 ----- ----- ----- 0.598 RESID 539 (L): ----- 0.104 ----- ----- ----- -1.012 RESID 540 (D): ----- -0.327 ----- ----- ----- -0.170 RESID 541 (R): ----- -0.401 ----- ----- ----- 0.187 RESID 542 (Y): ----- 0.038 ----- ----- ----- -0.162 RESID 543 (S): ----- 0.353 ----- ----- ----- -0.240 RESID 544 (E): ----- -0.138 ----- ----- ----- 0.527 RESID 545 (Y): ----- -0.290 ----- ----- ----- 0.562 RESID 546 (G): ----- ----- ----- ----- ----- -0.069 RESID 547 (A): ----- -0.215 ----- ----- ----- 0.364 RESID 548 (A): ----- -0.331 ----- ----- ----- 0.136 RESID 549 (V): ----- -0.295 ----- ----- ----- -0.597 RESID 550 (L): ----- -0.399 ----- ----- ----- -0.154 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: 0.115 +/- 0.233 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: 0.475 ppm Count: 18 Average Difference: -0.093 +/- 0.479 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 533 (V): HA 4.157 4.157 4.589 -0.432 RESID 533 (V): H 8.690 8.690 8.124 0.566 RESID 534 (R): HA 4.346 4.346 4.444 -0.098 RESID 534 (R): H 8.630 8.630 8.488 0.142 RESID 535 (V): HA 4.070 4.070 3.899 0.171 RESID 535 (V): H 8.244 8.244 7.941 0.303 RESID 536 (A): HA 4.264 4.264 4.488 -0.224 RESID 536 (A): H 8.435 8.435 7.555 0.880 RESID 537 (R): HA 4.347 4.347 4.468 -0.121 RESID 537 (R): H 8.264 8.264 8.633 -0.369 RESID 538 (K): HA 4.349 4.349 4.084 0.265 RESID 538 (K): H 8.377 8.377 7.749 0.628 RESID 539 (L): HA 4.188 4.188 3.986 0.202 RESID 539 (L): H 8.136 8.136 9.112 -0.976 RESID 540 (D): HA 4.433 4.433 4.783 -0.350 RESID 540 (D): H 8.037 8.037 8.279 -0.242 RESID 541 (R): HA 4.166 4.166 4.541 -0.375 RESID 541 (R): H 8.127 8.127 8.027 0.100 RESID 542 (Y): HA 4.532 4.532 4.508 0.024 RESID 542 (Y): H 8.032 8.032 8.106 -0.074 RESID 543 (S): HA 4.163 4.163 3.739 0.424 RESID 543 (S): H 8.329 8.329 8.497 -0.168 RESID 544 (E): HA 4.132 4.132 4.258 -0.126 RESID 544 (E): H 8.265 8.265 7.747 0.518 RESID 545 (Y): HA 4.414 4.414 4.712 -0.298 RESID 545 (Y): H 7.910 7.910 7.338 0.572 RESID 546 (G): H 8.464 8.464 8.536 -0.072 RESID 547 (A): HA 4.076 4.076 4.310 -0.234 RESID 547 (A): H 8.457 8.457 8.168 0.289 RESID 548 (A): HA 4.152 4.152 4.498 -0.346 RESID 548 (A): H 7.873 7.873 7.773 0.100 RESID 549 (V): HA 3.831 3.831 4.055 -0.224 RESID 549 (V): H 7.678 7.678 8.256 -0.578 RESID 550 (L): HA 4.016 4.016 4.438 -0.422 RESID 550 (L): H 7.737 7.737 7.907 -0.170 N HA C CA CB H RESID 534 (R): ----- -0.098 ----- ----- ----- 0.142 RESID 535 (V): ----- 0.171 ----- ----- ----- 0.303 RESID 536 (A): ----- -0.224 ----- ----- ----- 0.880 RESID 537 (R): ----- -0.121 ----- ----- ----- -0.369 RESID 538 (K): ----- 0.265 ----- ----- ----- 0.628 RESID 539 (L): ----- 0.202 ----- ----- ----- -0.976 RESID 540 (D): ----- -0.350 ----- ----- ----- -0.242 RESID 541 (R): ----- -0.375 ----- ----- ----- 0.100 RESID 542 (Y): ----- 0.024 ----- ----- ----- -0.074 RESID 543 (S): ----- 0.424 ----- ----- ----- -0.168 RESID 544 (E): ----- -0.126 ----- ----- ----- 0.518 RESID 545 (Y): ----- -0.298 ----- ----- ----- 0.572 RESID 546 (G): ----- ----- ----- ----- ----- -0.072 RESID 547 (A): ----- -0.234 ----- ----- ----- 0.289 RESID 548 (A): ----- -0.346 ----- ----- ----- 0.100 RESID 549 (V): ----- -0.224 ----- ----- ----- -0.578 RESID 550 (L): ----- -0.422 ----- ----- ----- -0.170 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: 0.118 +/- 0.246 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: 0.462 ppm Count: 18 Average Difference: -0.080 +/- 0.469 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 533 (V): HA 4.157 4.157 4.114 0.043 RESID 533 (V): H 8.690 8.690 8.133 0.557 RESID 534 (R): HA 4.346 4.346 4.331 0.015 RESID 534 (R): H 8.630 8.630 8.687 -0.057 RESID 535 (V): HA 4.070 4.070 4.013 0.057 RESID 535 (V): H 8.244 8.244 7.690 0.554 RESID 536 (A): HA 4.264 4.264 4.565 -0.301 RESID 536 (A): H 8.435 8.435 7.598 0.837 RESID 537 (R): HA 4.347 4.347 4.438 -0.091 RESID 537 (R): H 8.264 8.264 8.567 -0.303 RESID 538 (K): HA 4.349 4.349 4.108 0.241 RESID 538 (K): H 8.377 8.377 7.695 0.682 RESID 539 (L): HA 4.188 4.188 4.050 0.138 RESID 539 (L): H 8.136 8.136 9.035 -0.899 RESID 540 (D): HA 4.433 4.433 4.770 -0.337 RESID 540 (D): H 8.037 8.037 8.238 -0.201 RESID 541 (R): HA 4.166 4.166 4.560 -0.394 RESID 541 (R): H 8.127 8.127 7.864 0.263 RESID 542 (Y): HA 4.532 4.532 4.521 0.011 RESID 542 (Y): H 8.032 8.032 8.209 -0.177 RESID 543 (S): HA 4.163 4.163 3.794 0.369 RESID 543 (S): H 8.329 8.329 8.550 -0.221 RESID 544 (E): HA 4.132 4.132 4.267 -0.135 RESID 544 (E): H 8.265 8.265 7.713 0.552 RESID 545 (Y): HA 4.414 4.414 4.703 -0.289 RESID 545 (Y): H 7.910 7.910 7.325 0.585 RESID 546 (G): H 8.464 8.464 8.525 -0.061 RESID 547 (A): HA 4.076 4.076 4.285 -0.209 RESID 547 (A): H 8.457 8.457 8.056 0.401 RESID 548 (A): HA 4.152 4.152 4.500 -0.348 RESID 548 (A): H 7.873 7.873 7.776 0.097 RESID 549 (V): HA 3.831 3.831 4.049 -0.218 RESID 549 (V): H 7.678 7.678 8.270 -0.592 RESID 550 (L): HA 4.016 4.016 4.431 -0.415 RESID 550 (L): H 7.737 7.737 7.914 -0.177 N HA C CA CB H RESID 534 (R): ----- 0.015 ----- ----- ----- -0.057 RESID 535 (V): ----- 0.057 ----- ----- ----- 0.554 RESID 536 (A): ----- -0.301 ----- ----- ----- 0.837 RESID 537 (R): ----- -0.091 ----- ----- ----- -0.303 RESID 538 (K): ----- 0.241 ----- ----- ----- 0.682 RESID 539 (L): ----- 0.138 ----- ----- ----- -0.899 RESID 540 (D): ----- -0.337 ----- ----- ----- -0.201 RESID 541 (R): ----- -0.394 ----- ----- ----- 0.263 RESID 542 (Y): ----- 0.011 ----- ----- ----- -0.177 RESID 543 (S): ----- 0.369 ----- ----- ----- -0.221 RESID 544 (E): ----- -0.135 ----- ----- ----- 0.552 RESID 545 (Y): ----- -0.289 ----- ----- ----- 0.585 RESID 546 (G): ----- ----- ----- ----- ----- -0.061 RESID 547 (A): ----- -0.209 ----- ----- ----- 0.401 RESID 548 (A): ----- -0.348 ----- ----- ----- 0.097 RESID 549 (V): ----- -0.218 ----- ----- ----- -0.592 RESID 550 (L): ----- -0.415 ----- ----- ----- -0.177 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 19 Average Difference: 0.101 +/- 0.221 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: 18 Average Difference: -0.102 +/- 0.478 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 533 (V): HA 4.157 4.157 4.531 -0.374 RESID 533 (V): H 8.690 8.690 7.954 0.736 RESID 534 (R): HA 4.346 4.346 4.359 -0.013 RESID 534 (R): H 8.630 8.630 8.510 0.120 RESID 535 (V): HA 4.070 4.070 4.037 0.033 RESID 535 (V): H 8.244 8.244 8.072 0.172 RESID 536 (A): HA 4.264 4.264 4.518 -0.254 RESID 536 (A): H 8.435 8.435 7.514 0.921 RESID 537 (R): HA 4.347 4.347 4.475 -0.128 RESID 537 (R): H 8.264 8.264 8.439 -0.175 RESID 538 (K): HA 4.349 4.349 4.076 0.273 RESID 538 (K): H 8.377 8.377 7.829 0.548 RESID 539 (L): HA 4.188 4.188 4.066 0.122 RESID 539 (L): H 8.136 8.136 9.023 -0.887 RESID 540 (D): HA 4.433 4.433 4.762 -0.329 RESID 540 (D): H 8.037 8.037 8.385 -0.348 RESID 541 (R): HA 4.166 4.166 4.656 -0.490 RESID 541 (R): H 8.127 8.127 8.091 0.036 RESID 542 (Y): HA 4.532 4.532 4.416 0.116 RESID 542 (Y): H 8.032 8.032 8.215 -0.183 RESID 543 (S): HA 4.163 4.163 3.718 0.445 RESID 543 (S): H 8.329 8.329 8.496 -0.167 RESID 544 (E): HA 4.132 4.132 4.239 -0.107 RESID 544 (E): H 8.265 8.265 7.734 0.531 RESID 545 (Y): HA 4.414 4.414 4.725 -0.311 RESID 545 (Y): H 7.910 7.910 7.420 0.490 RESID 546 (G): H 8.464 8.464 8.538 -0.074 RESID 547 (A): HA 4.076 4.076 4.338 -0.262 RESID 547 (A): H 8.457 8.457 8.184 0.273 RESID 548 (A): HA 4.152 4.152 4.487 -0.335 RESID 548 (A): H 7.873 7.873 7.782 0.091 RESID 549 (V): HA 3.831 3.831 4.122 -0.291 RESID 549 (V): H 7.678 7.678 8.262 -0.584 RESID 550 (L): HA 4.016 4.016 4.435 -0.419 RESID 550 (L): H 7.737 7.737 7.838 -0.101 N HA C CA CB H RESID 534 (R): ----- -0.013 ----- ----- ----- 0.120 RESID 535 (V): ----- 0.033 ----- ----- ----- 0.172 RESID 536 (A): ----- -0.254 ----- ----- ----- 0.921 RESID 537 (R): ----- -0.128 ----- ----- ----- -0.175 RESID 538 (K): ----- 0.273 ----- ----- ----- 0.548 RESID 539 (L): ----- 0.122 ----- ----- ----- -0.887 RESID 540 (D): ----- -0.329 ----- ----- ----- -0.348 RESID 541 (R): ----- -0.490 ----- ----- ----- 0.036 RESID 542 (Y): ----- 0.116 ----- ----- ----- -0.183 RESID 543 (S): ----- 0.445 ----- ----- ----- -0.167 RESID 544 (E): ----- -0.107 ----- ----- ----- 0.531 RESID 545 (Y): ----- -0.311 ----- ----- ----- 0.490 RESID 546 (G): ----- ----- ----- ----- ----- -0.074 RESID 547 (A): ----- -0.262 ----- ----- ----- 0.273 RESID 548 (A): ----- -0.335 ----- ----- ----- 0.091 RESID 549 (V): ----- -0.291 ----- ----- ----- -0.584 RESID 550 (L): ----- -0.419 ----- ----- ----- -0.101 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 19 Average Difference: 0.126 +/- 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: 0.453 ppm Count: 18 Average Difference: -0.078 +/- 0.459 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 533 (V): HA 4.157 4.157 4.497 -0.340 RESID 533 (V): H 8.690 8.690 7.894 0.796 RESID 534 (R): HA 4.346 4.346 4.397 -0.051 RESID 534 (R): H 8.630 8.630 8.637 -0.007 RESID 535 (V): HA 4.070 4.070 3.890 0.180 RESID 535 (V): H 8.244 8.244 8.110 0.134 RESID 536 (A): HA 4.264 4.264 4.478 -0.214 RESID 536 (A): H 8.435 8.435 7.631 0.804 RESID 537 (R): HA 4.347 4.347 4.437 -0.090 RESID 537 (R): H 8.264 8.264 8.611 -0.347 RESID 538 (K): HA 4.349 4.349 4.115 0.234 RESID 538 (K): H 8.377 8.377 7.785 0.592 RESID 539 (L): HA 4.188 4.188 4.082 0.106 RESID 539 (L): H 8.136 8.136 8.964 -0.828 RESID 540 (D): HA 4.433 4.433 4.859 -0.426 RESID 540 (D): H 8.037 8.037 8.333 -0.296 RESID 541 (R): HA 4.166 4.166 4.662 -0.496 RESID 541 (R): H 8.127 8.127 8.032 0.095 RESID 542 (Y): HA 4.532 4.532 4.421 0.111 RESID 542 (Y): H 8.032 8.032 8.172 -0.140 RESID 543 (S): HA 4.163 4.163 3.724 0.439 RESID 543 (S): H 8.329 8.329 8.534 -0.205 RESID 544 (E): HA 4.132 4.132 4.241 -0.109 RESID 544 (E): H 8.265 8.265 7.734 0.531 RESID 545 (Y): HA 4.414 4.414 4.725 -0.311 RESID 545 (Y): H 7.910 7.910 7.379 0.531 RESID 546 (G): H 8.464 8.464 8.545 -0.081 RESID 547 (A): HA 4.076 4.076 4.335 -0.259 RESID 547 (A): H 8.457 8.457 8.178 0.279 RESID 548 (A): HA 4.152 4.152 4.451 -0.299 RESID 548 (A): H 7.873 7.873 7.691 0.182 RESID 549 (V): HA 3.831 3.831 4.131 -0.300 RESID 549 (V): H 7.678 7.678 8.327 -0.649 RESID 550 (L): HA 4.016 4.016 4.419 -0.403 RESID 550 (L): H 7.737 7.737 7.831 -0.094 N HA C CA CB H RESID 534 (R): ----- -0.051 ----- ----- ----- -0.007 RESID 535 (V): ----- 0.180 ----- ----- ----- 0.134 RESID 536 (A): ----- -0.214 ----- ----- ----- 0.804 RESID 537 (R): ----- -0.090 ----- ----- ----- -0.347 RESID 538 (K): ----- 0.234 ----- ----- ----- 0.592 RESID 539 (L): ----- 0.106 ----- ----- ----- -0.828 RESID 540 (D): ----- -0.426 ----- ----- ----- -0.296 RESID 541 (R): ----- -0.496 ----- ----- ----- 0.095 RESID 542 (Y): ----- 0.111 ----- ----- ----- -0.140 RESID 543 (S): ----- 0.439 ----- ----- ----- -0.205 RESID 544 (E): ----- -0.109 ----- ----- ----- 0.531 RESID 545 (Y): ----- -0.311 ----- ----- ----- 0.531 RESID 546 (G): ----- ----- ----- ----- ----- -0.081 RESID 547 (A): ----- -0.259 ----- ----- ----- 0.279 RESID 548 (A): ----- -0.299 ----- ----- ----- 0.182 RESID 549 (V): ----- -0.300 ----- ----- ----- -0.649 RESID 550 (L): ----- -0.403 ----- ----- ----- -0.094 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 19 Average Difference: 0.121 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 18 Average Difference: -0.072 +/- 0.462 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 533 (V): HA 4.157 4.157 4.209 -0.052 RESID 533 (V): H 8.690 8.690 8.424 0.266 RESID 534 (R): HA 4.346 4.346 4.339 0.007 RESID 534 (R): H 8.630 8.630 8.629 0.001 RESID 535 (V): HA 4.070 4.070 3.908 0.162 RESID 535 (V): H 8.244 8.244 8.063 0.181 RESID 536 (A): HA 4.264 4.264 4.653 -0.389 RESID 536 (A): H 8.435 8.435 7.554 0.881 RESID 537 (R): HA 4.347 4.347 4.386 -0.039 RESID 537 (R): H 8.264 8.264 8.360 -0.096 RESID 538 (K): HA 4.349 4.349 4.176 0.173 RESID 538 (K): H 8.377 8.377 7.707 0.670 RESID 539 (L): HA 4.188 4.188 3.948 0.240 RESID 539 (L): H 8.136 8.136 9.017 -0.881 RESID 540 (D): HA 4.433 4.433 4.698 -0.265 RESID 540 (D): H 8.037 8.037 8.397 -0.360 RESID 541 (R): HA 4.166 4.166 4.638 -0.472 RESID 541 (R): H 8.127 8.127 7.860 0.267 RESID 542 (Y): HA 4.532 4.532 4.566 -0.034 RESID 542 (Y): H 8.032 8.032 8.257 -0.225 RESID 543 (S): HA 4.163 4.163 3.854 0.309 RESID 543 (S): H 8.329 8.329 8.570 -0.241 RESID 544 (E): HA 4.132 4.132 4.278 -0.146 RESID 544 (E): H 8.265 8.265 7.849 0.415 RESID 545 (Y): HA 4.414 4.414 4.686 -0.272 RESID 545 (Y): H 7.910 7.910 7.395 0.515 RESID 546 (G): H 8.464 8.464 8.497 -0.033 RESID 547 (A): HA 4.076 4.076 4.258 -0.182 RESID 547 (A): H 8.457 8.457 8.086 0.371 RESID 548 (A): HA 4.152 4.152 4.509 -0.357 RESID 548 (A): H 7.873 7.873 7.787 0.086 RESID 549 (V): HA 3.831 3.831 4.073 -0.242 RESID 549 (V): H 7.678 7.678 8.024 -0.346 RESID 550 (L): HA 4.016 4.016 4.437 -0.421 RESID 550 (L): H 7.737 7.737 8.064 -0.327 N HA C CA CB H RESID 534 (R): ----- 0.007 ----- ----- ----- 0.001 RESID 535 (V): ----- 0.162 ----- ----- ----- 0.181 RESID 536 (A): ----- -0.389 ----- ----- ----- 0.881 RESID 537 (R): ----- -0.039 ----- ----- ----- -0.096 RESID 538 (K): ----- 0.173 ----- ----- ----- 0.670 RESID 539 (L): ----- 0.240 ----- ----- ----- -0.881 RESID 540 (D): ----- -0.265 ----- ----- ----- -0.360 RESID 541 (R): ----- -0.472 ----- ----- ----- 0.267 RESID 542 (Y): ----- -0.034 ----- ----- ----- -0.225 RESID 543 (S): ----- 0.309 ----- ----- ----- -0.241 RESID 544 (E): ----- -0.146 ----- ----- ----- 0.415 RESID 545 (Y): ----- -0.272 ----- ----- ----- 0.515 RESID 546 (G): ----- ----- ----- ----- ----- -0.033 RESID 547 (A): ----- -0.182 ----- ----- ----- 0.371 RESID 548 (A): ----- -0.357 ----- ----- ----- 0.086 RESID 549 (V): ----- -0.242 ----- ----- ----- -0.346 RESID 550 (L): ----- -0.421 ----- ----- ----- -0.327 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: 0.105 +/- 0.229 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: 0.424 ppm Count: 18 Average Difference: -0.064 +/- 0.431 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 533 (V): HA 4.157 4.157 4.026 0.131 RESID 533 (V): H 8.690 8.690 8.479 0.211 RESID 534 (R): HA 4.346 4.346 4.343 0.003 RESID 534 (R): H 8.630 8.630 8.564 0.066 RESID 535 (V): HA 4.070 4.070 4.042 0.028 RESID 535 (V): H 8.244 8.244 7.899 0.345 RESID 536 (A): HA 4.264 4.264 4.629 -0.365 RESID 536 (A): H 8.435 8.435 7.555 0.880 RESID 537 (R): HA 4.347 4.347 4.409 -0.062 RESID 537 (R): H 8.264 8.264 8.276 -0.012 RESID 538 (K): HA 4.349 4.349 4.094 0.255 RESID 538 (K): H 8.377 8.377 7.857 0.520 RESID 539 (L): HA 4.188 4.188 4.036 0.152 RESID 539 (L): H 8.136 8.136 9.047 -0.911 RESID 540 (D): HA 4.433 4.433 4.645 -0.212 RESID 540 (D): H 8.037 8.037 8.319 -0.282 RESID 541 (R): HA 4.166 4.166 4.629 -0.463 RESID 541 (R): H 8.127 8.127 7.805 0.322 RESID 542 (Y): HA 4.532 4.532 4.520 0.012 RESID 542 (Y): H 8.032 8.032 8.088 -0.056 RESID 543 (S): HA 4.163 4.163 3.856 0.307 RESID 543 (S): H 8.329 8.329 8.551 -0.222 RESID 544 (E): HA 4.132 4.132 4.263 -0.131 RESID 544 (E): H 8.265 8.265 7.853 0.412 RESID 545 (Y): HA 4.414 4.414 4.700 -0.286 RESID 545 (Y): H 7.910 7.910 7.402 0.508 RESID 546 (G): H 8.464 8.464 8.501 -0.036 RESID 547 (A): HA 4.076 4.076 4.266 -0.190 RESID 547 (A): H 8.457 8.457 8.153 0.304 RESID 548 (A): HA 4.152 4.152 4.502 -0.350 RESID 548 (A): H 7.873 7.873 7.765 0.108 RESID 549 (V): HA 3.831 3.831 4.065 -0.234 RESID 549 (V): H 7.678 7.678 8.041 -0.363 RESID 550 (L): HA 4.016 4.016 4.436 -0.420 RESID 550 (L): H 7.737 7.737 8.028 -0.291 N HA C CA CB H RESID 534 (R): ----- 0.003 ----- ----- ----- 0.066 RESID 535 (V): ----- 0.028 ----- ----- ----- 0.345 RESID 536 (A): ----- -0.365 ----- ----- ----- 0.880 RESID 537 (R): ----- -0.062 ----- ----- ----- -0.012 RESID 538 (K): ----- 0.255 ----- ----- ----- 0.520 RESID 539 (L): ----- 0.152 ----- ----- ----- -0.911 RESID 540 (D): ----- -0.212 ----- ----- ----- -0.282 RESID 541 (R): ----- -0.463 ----- ----- ----- 0.322 RESID 542 (Y): ----- 0.012 ----- ----- ----- -0.056 RESID 543 (S): ----- 0.307 ----- ----- ----- -0.222 RESID 544 (E): ----- -0.131 ----- ----- ----- 0.412 RESID 545 (Y): ----- -0.286 ----- ----- ----- 0.508 RESID 546 (G): ----- ----- ----- ----- ----- -0.036 RESID 547 (A): ----- -0.190 ----- ----- ----- 0.304 RESID 548 (A): ----- -0.350 ----- ----- ----- 0.108 RESID 549 (V): ----- -0.234 ----- ----- ----- -0.363 RESID 550 (L): ----- -0.420 ----- ----- ----- -0.291 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 19 Average Difference: 0.096 +/- 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: 0.410 ppm Count: 18 Average Difference: -0.083 +/- 0.413 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 533 (V): HA 4.157 4.157 4.038 0.119 RESID 533 (V): H 8.690 8.690 8.329 0.361 RESID 534 (R): HA 4.346 4.346 4.519 -0.173 RESID 534 (R): H 8.630 8.630 8.676 -0.046 RESID 535 (V): HA 4.070 4.070 3.935 0.135 RESID 535 (V): H 8.244 8.244 8.118 0.126 RESID 536 (A): HA 4.264 4.264 4.651 -0.387 RESID 536 (A): H 8.435 8.435 7.713 0.722 RESID 537 (R): HA 4.347 4.347 4.414 -0.067 RESID 537 (R): H 8.264 8.264 8.522 -0.258 RESID 538 (K): HA 4.349 4.349 4.183 0.166 RESID 538 (K): H 8.377 8.377 7.735 0.642 RESID 539 (L): HA 4.188 4.188 3.952 0.236 RESID 539 (L): H 8.136 8.136 9.015 -0.879 RESID 540 (D): HA 4.433 4.433 4.738 -0.305 RESID 540 (D): H 8.037 8.037 8.343 -0.306 RESID 541 (R): HA 4.166 4.166 4.592 -0.426 RESID 541 (R): H 8.127 8.127 7.894 0.233 RESID 542 (Y): HA 4.532 4.532 4.526 0.006 RESID 542 (Y): H 8.032 8.032 8.203 -0.171 RESID 543 (S): HA 4.163 4.163 3.844 0.319 RESID 543 (S): H 8.329 8.329 8.549 -0.220 RESID 544 (E): HA 4.132 4.132 4.268 -0.136 RESID 544 (E): H 8.265 8.265 7.779 0.486 RESID 545 (Y): HA 4.414 4.414 4.698 -0.284 RESID 545 (Y): H 7.910 7.910 7.431 0.479 RESID 546 (G): H 8.464 8.464 8.521 -0.057 RESID 547 (A): HA 4.076 4.076 4.282 -0.206 RESID 547 (A): H 8.457 8.457 8.128 0.329 RESID 548 (A): HA 4.152 4.152 4.487 -0.335 RESID 548 (A): H 7.873 7.873 7.787 0.086 RESID 549 (V): HA 3.831 3.831 4.127 -0.296 RESID 549 (V): H 7.678 7.678 8.091 -0.413 RESID 550 (L): HA 4.016 4.016 4.434 -0.418 RESID 550 (L): H 7.737 7.737 7.978 -0.241 N HA C CA CB H RESID 534 (R): ----- -0.173 ----- ----- ----- -0.046 RESID 535 (V): ----- 0.135 ----- ----- ----- 0.126 RESID 536 (A): ----- -0.387 ----- ----- ----- 0.722 RESID 537 (R): ----- -0.067 ----- ----- ----- -0.258 RESID 538 (K): ----- 0.166 ----- ----- ----- 0.642 RESID 539 (L): ----- 0.236 ----- ----- ----- -0.879 RESID 540 (D): ----- -0.305 ----- ----- ----- -0.306 RESID 541 (R): ----- -0.426 ----- ----- ----- 0.233 RESID 542 (Y): ----- 0.006 ----- ----- ----- -0.171 RESID 543 (S): ----- 0.319 ----- ----- ----- -0.220 RESID 544 (E): ----- -0.136 ----- ----- ----- 0.486 RESID 545 (Y): ----- -0.284 ----- ----- ----- 0.479 RESID 546 (G): ----- ----- ----- ----- ----- -0.057 RESID 547 (A): ----- -0.206 ----- ----- ----- 0.329 RESID 548 (A): ----- -0.335 ----- ----- ----- 0.086 RESID 549 (V): ----- -0.296 ----- ----- ----- -0.413 RESID 550 (L): ----- -0.418 ----- ----- ----- -0.241 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 19 Average Difference: 0.108 +/- 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: 0.406 ppm Count: 18 Average Difference: -0.049 +/- 0.414 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 533 (V): HA 4.157 4.157 4.258 -0.101 RESID 533 (V): H 8.690 8.690 8.588 0.102 RESID 534 (R): HA 4.346 4.346 4.307 0.039 RESID 534 (R): H 8.630 8.630 8.518 0.112 RESID 535 (V): HA 4.070 4.070 3.965 0.105 RESID 535 (V): H 8.244 8.244 7.782 0.462 RESID 536 (A): HA 4.264 4.264 4.667 -0.403 RESID 536 (A): H 8.435 8.435 7.651 0.784 RESID 537 (R): HA 4.347 4.347 4.443 -0.096 RESID 537 (R): H 8.264 8.264 8.613 -0.349 RESID 538 (K): HA 4.349 4.349 4.130 0.219 RESID 538 (K): H 8.377 8.377 7.714 0.663 RESID 539 (L): HA 4.188 4.188 4.042 0.146 RESID 539 (L): H 8.136 8.136 9.082 -0.946 RESID 540 (D): HA 4.433 4.433 4.838 -0.405 RESID 540 (D): H 8.037 8.037 8.487 -0.450 RESID 541 (R): HA 4.166 4.166 4.608 -0.442 RESID 541 (R): H 8.127 8.127 8.111 0.016 RESID 542 (Y): HA 4.532 4.532 4.457 0.075 RESID 542 (Y): H 8.032 8.032 8.222 -0.190 RESID 543 (S): HA 4.163 4.163 3.749 0.414 RESID 543 (S): H 8.329 8.329 8.552 -0.223 RESID 544 (E): HA 4.132 4.132 4.246 -0.114 RESID 544 (E): H 8.265 8.265 7.802 0.463 RESID 545 (Y): HA 4.414 4.414 4.706 -0.292 RESID 545 (Y): H 7.910 7.910 7.396 0.514 RESID 546 (G): H 8.464 8.464 8.522 -0.058 RESID 547 (A): HA 4.076 4.076 4.291 -0.215 RESID 547 (A): H 8.457 8.457 8.175 0.282 RESID 548 (A): HA 4.152 4.152 4.488 -0.336 RESID 548 (A): H 7.873 7.873 7.753 0.120 RESID 549 (V): HA 3.831 3.831 4.150 -0.319 RESID 549 (V): H 7.678 7.678 8.072 -0.394 RESID 550 (L): HA 4.016 4.016 4.425 -0.409 RESID 550 (L): H 7.737 7.737 8.017 -0.280 N HA C CA CB H RESID 534 (R): ----- 0.039 ----- ----- ----- 0.112 RESID 535 (V): ----- 0.105 ----- ----- ----- 0.462 RESID 536 (A): ----- -0.403 ----- ----- ----- 0.784 RESID 537 (R): ----- -0.096 ----- ----- ----- -0.349 RESID 538 (K): ----- 0.219 ----- ----- ----- 0.663 RESID 539 (L): ----- 0.146 ----- ----- ----- -0.946 RESID 540 (D): ----- -0.405 ----- ----- ----- -0.450 RESID 541 (R): ----- -0.442 ----- ----- ----- 0.016 RESID 542 (Y): ----- 0.075 ----- ----- ----- -0.190 RESID 543 (S): ----- 0.414 ----- ----- ----- -0.223 RESID 544 (E): ----- -0.114 ----- ----- ----- 0.463 RESID 545 (Y): ----- -0.292 ----- ----- ----- 0.514 RESID 546 (G): ----- ----- ----- ----- ----- -0.058 RESID 547 (A): ----- -0.215 ----- ----- ----- 0.282 RESID 548 (A): ----- -0.336 ----- ----- ----- 0.120 RESID 549 (V): ----- -0.319 ----- ----- ----- -0.394 RESID 550 (L): ----- -0.409 ----- ----- ----- -0.280 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 19 Average Difference: 0.116 +/- 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: 0.435 ppm Count: 18 Average Difference: -0.035 +/- 0.446 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 533 (V): HA 4.157 4.157 4.284 -0.127 RESID 533 (V): H 8.690 8.690 8.515 0.175 RESID 534 (R): HA 4.346 4.346 4.363 -0.017 RESID 534 (R): H 8.630 8.630 8.888 -0.258 RESID 535 (V): HA 4.070 4.070 3.936 0.134 RESID 535 (V): H 8.244 8.244 7.833 0.411 RESID 536 (A): HA 4.264 4.264 4.484 -0.220 RESID 536 (A): H 8.435 8.435 7.499 0.936 RESID 537 (R): HA 4.347 4.347 4.450 -0.103 RESID 537 (R): H 8.264 8.264 8.346 -0.082 RESID 538 (K): HA 4.349 4.349 4.076 0.273 RESID 538 (K): H 8.377 8.377 7.816 0.561 RESID 539 (L): HA 4.188 4.188 4.053 0.135 RESID 539 (L): H 8.136 8.136 9.115 -0.979 RESID 540 (D): HA 4.433 4.433 4.894 -0.461 RESID 540 (D): H 8.037 8.037 8.467 -0.430 RESID 541 (R): HA 4.166 4.166 4.684 -0.518 RESID 541 (R): H 8.127 8.127 8.110 0.017 RESID 542 (Y): HA 4.532 4.532 4.478 0.054 RESID 542 (Y): H 8.032 8.032 8.288 -0.256 RESID 543 (S): HA 4.163 4.163 3.757 0.406 RESID 543 (S): H 8.329 8.329 8.552 -0.223 RESID 544 (E): HA 4.132 4.132 4.249 -0.117 RESID 544 (E): H 8.265 8.265 7.777 0.488 RESID 545 (Y): HA 4.414 4.414 4.708 -0.294 RESID 545 (Y): H 7.910 7.910 7.366 0.544 RESID 546 (G): H 8.464 8.464 8.542 -0.078 RESID 547 (A): HA 4.076 4.076 4.316 -0.240 RESID 547 (A): H 8.457 8.457 8.133 0.324 RESID 548 (A): HA 4.152 4.152 4.450 -0.298 RESID 548 (A): H 7.873 7.873 7.703 0.170 RESID 549 (V): HA 3.831 3.831 4.120 -0.289 RESID 549 (V): H 7.678 7.678 8.237 -0.559 RESID 550 (L): HA 4.016 4.016 4.433 -0.417 RESID 550 (L): H 7.737 7.737 7.889 -0.152 N HA C CA CB H RESID 534 (R): ----- -0.017 ----- ----- ----- -0.258 RESID 535 (V): ----- 0.134 ----- ----- ----- 0.411 RESID 536 (A): ----- -0.220 ----- ----- ----- 0.936 RESID 537 (R): ----- -0.103 ----- ----- ----- -0.082 RESID 538 (K): ----- 0.273 ----- ----- ----- 0.561 RESID 539 (L): ----- 0.135 ----- ----- ----- -0.979 RESID 540 (D): ----- -0.461 ----- ----- ----- -0.430 RESID 541 (R): ----- -0.518 ----- ----- ----- 0.017 RESID 542 (Y): ----- 0.054 ----- ----- ----- -0.256 RESID 543 (S): ----- 0.406 ----- ----- ----- -0.223 RESID 544 (E): ----- -0.117 ----- ----- ----- 0.488 RESID 545 (Y): ----- -0.294 ----- ----- ----- 0.544 RESID 546 (G): ----- ----- ----- ----- ----- -0.078 RESID 547 (A): ----- -0.240 ----- ----- ----- 0.324 RESID 548 (A): ----- -0.298 ----- ----- ----- 0.170 RESID 549 (V): ----- -0.289 ----- ----- ----- -0.559 RESID 550 (L): ----- -0.417 ----- ----- ----- -0.152 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: 0.114 +/- 0.246 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: 0.455 ppm Count: 18 Average Difference: -0.034 +/- 0.467 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 533 (V): HA 4.157 4.157 3.969 0.188 RESID 533 (V): H 8.690 8.690 8.614 0.076 RESID 534 (R): HA 4.346 4.346 4.367 -0.021 RESID 534 (R): H 8.630 8.630 8.796 -0.166 RESID 535 (V): HA 4.070 4.070 3.939 0.131 RESID 535 (V): H 8.244 8.244 7.783 0.461 RESID 536 (A): HA 4.264 4.264 4.566 -0.302 RESID 536 (A): H 8.435 8.435 7.567 0.868 RESID 537 (R): HA 4.347 4.347 4.455 -0.108 RESID 537 (R): H 8.264 8.264 8.588 -0.324 RESID 538 (K): HA 4.349 4.349 4.157 0.192 RESID 538 (K): H 8.377 8.377 7.822 0.555 RESID 539 (L): HA 4.188 4.188 4.034 0.154 RESID 539 (L): H 8.136 8.136 8.832 -0.696 RESID 540 (D): HA 4.433 4.433 4.717 -0.284 RESID 540 (D): H 8.037 8.037 8.324 -0.287 RESID 541 (R): HA 4.166 4.166 4.675 -0.509 RESID 541 (R): H 8.127 8.127 7.941 0.186 RESID 542 (Y): HA 4.532 4.532 4.494 0.038 RESID 542 (Y): H 8.032 8.032 8.156 -0.124 RESID 543 (S): HA 4.163 4.163 3.724 0.439 RESID 543 (S): H 8.329 8.329 8.483 -0.154 RESID 544 (E): HA 4.132 4.132 4.254 -0.122 RESID 544 (E): H 8.265 8.265 7.758 0.507 RESID 545 (Y): HA 4.414 4.414 4.711 -0.297 RESID 545 (Y): H 7.910 7.910 7.378 0.531 RESID 546 (G): H 8.464 8.464 8.529 -0.065 RESID 547 (A): HA 4.076 4.076 4.316 -0.240 RESID 547 (A): H 8.457 8.457 8.170 0.287 RESID 548 (A): HA 4.152 4.152 4.491 -0.339 RESID 548 (A): H 7.873 7.873 7.790 0.083 RESID 549 (V): HA 3.831 3.831 4.131 -0.300 RESID 549 (V): H 7.678 7.678 8.218 -0.540 RESID 550 (L): HA 4.016 4.016 4.439 -0.423 RESID 550 (L): H 7.737 7.737 7.950 -0.213 N HA C CA CB H RESID 534 (R): ----- -0.021 ----- ----- ----- -0.166 RESID 535 (V): ----- 0.131 ----- ----- ----- 0.461 RESID 536 (A): ----- -0.302 ----- ----- ----- 0.868 RESID 537 (R): ----- -0.108 ----- ----- ----- -0.324 RESID 538 (K): ----- 0.192 ----- ----- ----- 0.555 RESID 539 (L): ----- 0.154 ----- ----- ----- -0.696 RESID 540 (D): ----- -0.284 ----- ----- ----- -0.287 RESID 541 (R): ----- -0.509 ----- ----- ----- 0.186 RESID 542 (Y): ----- 0.038 ----- ----- ----- -0.124 RESID 543 (S): ----- 0.439 ----- ----- ----- -0.154 RESID 544 (E): ----- -0.122 ----- ----- ----- 0.507 RESID 545 (Y): ----- -0.297 ----- ----- ----- 0.531 RESID 546 (G): ----- ----- ----- ----- ----- -0.065 RESID 547 (A): ----- -0.240 ----- ----- ----- 0.287 RESID 548 (A): ----- -0.339 ----- ----- ----- 0.083 RESID 549 (V): ----- -0.300 ----- ----- ----- -0.540 RESID 550 (L): ----- -0.423 ----- ----- ----- -0.213 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 19 Average Difference: 0.100 +/- 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: 0.410 ppm Count: 18 Average Difference: -0.055 +/- 0.418 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 533 (V): HA 4.157 4.157 4.188 -0.031 RESID 533 (V): H 8.690 8.690 8.706 -0.016 RESID 534 (R): HA 4.346 4.346 4.264 0.082 RESID 534 (R): H 8.630 8.630 8.582 0.048 RESID 535 (V): HA 4.070 4.070 3.965 0.105 RESID 535 (V): H 8.244 8.244 7.927 0.317 RESID 536 (A): HA 4.264 4.264 4.482 -0.218 RESID 536 (A): H 8.435 8.435 7.653 0.782 RESID 537 (R): HA 4.347 4.347 4.384 -0.037 RESID 537 (R): H 8.264 8.264 8.575 -0.311 RESID 538 (K): HA 4.349 4.349 4.083 0.266 RESID 538 (K): H 8.377 8.377 7.665 0.712 RESID 539 (L): HA 4.188 4.188 3.976 0.212 RESID 539 (L): H 8.136 8.136 9.049 -0.913 RESID 540 (D): HA 4.433 4.433 4.723 -0.290 RESID 540 (D): H 8.037 8.037 8.169 -0.132 RESID 541 (R): HA 4.166 4.166 4.554 -0.388 RESID 541 (R): H 8.127 8.127 7.918 0.209 RESID 542 (Y): HA 4.532 4.532 4.487 0.045 RESID 542 (Y): H 8.032 8.032 8.055 -0.023 RESID 543 (S): HA 4.163 4.163 3.774 0.389 RESID 543 (S): H 8.329 8.329 8.543 -0.214 RESID 544 (E): HA 4.132 4.132 4.255 -0.123 RESID 544 (E): H 8.265 8.265 7.788 0.477 RESID 545 (Y): HA 4.414 4.414 4.705 -0.291 RESID 545 (Y): H 7.910 7.910 7.383 0.527 RESID 546 (G): H 8.464 8.464 8.505 -0.041 RESID 547 (A): HA 4.076 4.076 4.268 -0.192 RESID 547 (A): H 8.457 8.457 8.143 0.314 RESID 548 (A): HA 4.152 4.152 4.502 -0.350 RESID 548 (A): H 7.873 7.873 7.780 0.093 RESID 549 (V): HA 3.831 3.831 4.074 -0.243 RESID 549 (V): H 7.678 7.678 8.038 -0.360 RESID 550 (L): HA 4.016 4.016 4.443 -0.427 RESID 550 (L): H 7.737 7.737 8.034 -0.297 N HA C CA CB H RESID 534 (R): ----- 0.082 ----- ----- ----- 0.048 RESID 535 (V): ----- 0.105 ----- ----- ----- 0.317 RESID 536 (A): ----- -0.218 ----- ----- ----- 0.782 RESID 537 (R): ----- -0.037 ----- ----- ----- -0.311 RESID 538 (K): ----- 0.266 ----- ----- ----- 0.712 RESID 539 (L): ----- 0.212 ----- ----- ----- -0.913 RESID 540 (D): ----- -0.290 ----- ----- ----- -0.132 RESID 541 (R): ----- -0.388 ----- ----- ----- 0.209 RESID 542 (Y): ----- 0.045 ----- ----- ----- -0.023 RESID 543 (S): ----- 0.389 ----- ----- ----- -0.214 RESID 544 (E): ----- -0.123 ----- ----- ----- 0.477 RESID 545 (Y): ----- -0.291 ----- ----- ----- 0.527 RESID 546 (G): ----- ----- ----- ----- ----- -0.041 RESID 547 (A): ----- -0.192 ----- ----- ----- 0.314 RESID 548 (A): ----- -0.350 ----- ----- ----- 0.093 RESID 549 (V): ----- -0.243 ----- ----- ----- -0.360 RESID 550 (L): ----- -0.427 ----- ----- ----- -0.297 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 19 Average Difference: 0.082 +/- 0.229 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: 0.414 ppm Count: 18 Average Difference: -0.065 +/- 0.421 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 533 (V): HA 4.157 4.157 4.188 -0.031 RESID 533 (V): H 8.690 8.690 8.573 0.117 RESID 534 (R): HA 4.346 4.346 4.399 -0.053 RESID 534 (R): H 8.630 8.630 8.696 -0.066 RESID 535 (V): HA 4.070 4.070 3.982 0.088 RESID 535 (V): H 8.244 8.244 7.878 0.366 RESID 536 (A): HA 4.264 4.264 4.572 -0.308 RESID 536 (A): H 8.435 8.435 7.570 0.865 RESID 537 (R): HA 4.347 4.347 4.376 -0.029 RESID 537 (R): H 8.264 8.264 8.547 -0.283 RESID 538 (K): HA 4.349 4.349 4.181 0.168 RESID 538 (K): H 8.377 8.377 7.931 0.446 RESID 539 (L): HA 4.188 4.188 4.104 0.084 RESID 539 (L): H 8.136 8.136 9.099 -0.963 RESID 540 (D): HA 4.433 4.433 4.742 -0.309 RESID 540 (D): H 8.037 8.037 8.094 -0.057 RESID 541 (R): HA 4.166 4.166 4.675 -0.509 RESID 541 (R): H 8.127 8.127 7.828 0.299 RESID 542 (Y): HA 4.532 4.532 4.501 0.031 RESID 542 (Y): H 8.032 8.032 7.991 0.041 RESID 543 (S): HA 4.163 4.163 3.813 0.350 RESID 543 (S): H 8.329 8.329 8.548 -0.219 RESID 544 (E): HA 4.132 4.132 4.265 -0.133 RESID 544 (E): H 8.265 8.265 7.787 0.478 RESID 545 (Y): HA 4.414 4.414 4.706 -0.292 RESID 545 (Y): H 7.910 7.910 7.379 0.531 RESID 546 (G): H 8.464 8.464 8.515 -0.051 RESID 547 (A): HA 4.076 4.076 4.278 -0.202 RESID 547 (A): H 8.457 8.457 8.148 0.309 RESID 548 (A): HA 4.152 4.152 4.488 -0.336 RESID 548 (A): H 7.873 7.873 7.784 0.089 RESID 549 (V): HA 3.831 3.831 4.136 -0.305 RESID 549 (V): H 7.678 7.678 8.044 -0.366 RESID 550 (L): HA 4.016 4.016 4.438 -0.422 RESID 550 (L): H 7.737 7.737 8.022 -0.285 N HA C CA CB H RESID 534 (R): ----- -0.053 ----- ----- ----- -0.066 RESID 535 (V): ----- 0.088 ----- ----- ----- 0.366 RESID 536 (A): ----- -0.308 ----- ----- ----- 0.865 RESID 537 (R): ----- -0.029 ----- ----- ----- -0.283 RESID 538 (K): ----- 0.168 ----- ----- ----- 0.446 RESID 539 (L): ----- 0.084 ----- ----- ----- -0.963 RESID 540 (D): ----- -0.309 ----- ----- ----- -0.057 RESID 541 (R): ----- -0.509 ----- ----- ----- 0.299 RESID 542 (Y): ----- 0.031 ----- ----- ----- 0.041 RESID 543 (S): ----- 0.350 ----- ----- ----- -0.219 RESID 544 (E): ----- -0.133 ----- ----- ----- 0.478 RESID 545 (Y): ----- -0.292 ----- ----- ----- 0.531 RESID 546 (G): ----- ----- ----- ----- ----- -0.051 RESID 547 (A): ----- -0.202 ----- ----- ----- 0.309 RESID 548 (A): ----- -0.336 ----- ----- ----- 0.089 RESID 549 (V): ----- -0.305 ----- ----- ----- -0.366 RESID 550 (L): ----- -0.422 ----- ----- ----- -0.285 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: 0.118 +/- 0.222 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: 0.414 ppm Count: 18 Average Difference: -0.070 +/- 0.420 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 533 (V): HA 4.157 4.157 4.322 -0.165 RESID 533 (V): H 8.690 8.690 7.507 1.183 RESID 534 (R): HA 4.346 4.346 4.158 0.188 RESID 534 (R): H 8.630 8.630 8.640 -0.010 RESID 535 (V): HA 4.070 4.070 4.245 -0.175 RESID 535 (V): H 8.244 8.244 7.673 0.571 RESID 536 (A): HA 4.264 4.264 4.641 -0.377 RESID 536 (A): H 8.435 8.435 7.599 0.836 RESID 537 (R): HA 4.347 4.347 4.380 -0.033 RESID 537 (R): H 8.264 8.264 8.567 -0.303 RESID 538 (K): HA 4.349 4.349 4.098 0.251 RESID 538 (K): H 8.377 8.377 7.675 0.702 RESID 539 (L): HA 4.188 4.188 4.040 0.148 RESID 539 (L): H 8.136 8.136 9.069 -0.933 RESID 540 (D): HA 4.433 4.433 4.836 -0.403 RESID 540 (D): H 8.037 8.037 8.395 -0.358 RESID 541 (R): HA 4.166 4.166 4.686 -0.520 RESID 541 (R): H 8.127 8.127 7.998 0.129 RESID 542 (Y): HA 4.532 4.532 4.506 0.026 RESID 542 (Y): H 8.032 8.032 8.268 -0.236 RESID 543 (S): HA 4.163 4.163 3.809 0.354 RESID 543 (S): H 8.329 8.329 8.609 -0.280 RESID 544 (E): HA 4.132 4.132 4.270 -0.138 RESID 544 (E): H 8.265 8.265 7.830 0.435 RESID 545 (Y): HA 4.414 4.414 4.687 -0.273 RESID 545 (Y): H 7.910 7.910 7.412 0.498 RESID 546 (G): H 8.464 8.464 8.513 -0.049 RESID 547 (A): HA 4.076 4.076 4.280 -0.204 RESID 547 (A): H 8.457 8.457 8.056 0.401 RESID 548 (A): HA 4.152 4.152 4.460 -0.308 RESID 548 (A): H 7.873 7.873 7.702 0.171 RESID 549 (V): HA 3.831 3.831 4.141 -0.310 RESID 549 (V): H 7.678 7.678 8.127 -0.449 RESID 550 (L): HA 4.016 4.016 4.417 -0.401 RESID 550 (L): H 7.737 7.737 7.979 -0.242 N HA C CA CB H RESID 534 (R): ----- 0.188 ----- ----- ----- -0.010 RESID 535 (V): ----- -0.175 ----- ----- ----- 0.571 RESID 536 (A): ----- -0.377 ----- ----- ----- 0.836 RESID 537 (R): ----- -0.033 ----- ----- ----- -0.303 RESID 538 (K): ----- 0.251 ----- ----- ----- 0.702 RESID 539 (L): ----- 0.148 ----- ----- ----- -0.933 RESID 540 (D): ----- -0.403 ----- ----- ----- -0.358 RESID 541 (R): ----- -0.520 ----- ----- ----- 0.129 RESID 542 (Y): ----- 0.026 ----- ----- ----- -0.236 RESID 543 (S): ----- 0.354 ----- ----- ----- -0.280 RESID 544 (E): ----- -0.138 ----- ----- ----- 0.435 RESID 545 (Y): ----- -0.273 ----- ----- ----- 0.498 RESID 546 (G): ----- ----- ----- ----- ----- -0.049 RESID 547 (A): ----- -0.204 ----- ----- ----- 0.401 RESID 548 (A): ----- -0.308 ----- ----- ----- 0.171 RESID 549 (V): ----- -0.310 ----- ----- ----- -0.449 RESID 550 (L): ----- -0.401 ----- ----- ----- -0.242 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 19 Average Difference: 0.124 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 18 Average Difference: -0.115 +/- 0.532 ppm