For BMRB entry 25673: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.353 4.353 5.062 -0.709 RESID 2 (R): H 8.327 8.327 8.273 0.054 RESID 3 (F): HA 4.877 4.877 4.734 0.143 RESID 3 (F): H 8.361 8.361 7.938 0.423 RESID 4 (Y): HA 4.548 4.548 4.658 -0.110 RESID 4 (Y): H 8.357 8.357 8.268 0.089 RESID 5 (E): HA 4.360 4.360 4.248 0.112 RESID 5 (E): H 8.695 8.695 8.052 0.643 RESID 10 (Q): HA 4.598 4.598 4.143 0.455 RESID 10 (Q): H 8.603 8.603 8.446 0.157 RESID 11 (K): HA 4.449 4.449 4.121 0.328 RESID 11 (K): H 8.438 8.438 7.813 0.625 RESID 12 (F): HA 4.796 4.796 4.316 0.480 RESID 12 (F): H 8.863 8.863 7.943 0.920 RESID 13 (I): HA 4.503 4.503 3.722 0.781 RESID 13 (I): H 8.430 8.430 7.847 0.583 RESID 14 (R): HA 4.491 4.491 4.334 0.157 RESID 14 (R): H 8.480 8.480 8.724 -0.244 RESID 18 (V): HA 4.243 4.243 4.040 0.203 RESID 18 (V): H 8.820 8.820 8.287 0.533 RESID 19 (T): HA 4.717 4.717 4.450 0.267 RESID 19 (T): H 8.671 8.671 7.877 0.794 RESID 20 (I): HA 4.446 4.446 4.284 0.162 RESID 20 (I): H 8.691 8.691 8.110 0.581 RESID 21 (R): HA 4.610 4.610 5.354 -0.744 RESID 21 (R): H 8.686 8.686 8.268 0.418 RESID 22 (E): HA 4.455 4.455 4.453 0.002 RESID 22 (E): H 8.495 8.495 8.173 0.322 N HA C CA CB H RESID 3 (F): ----- 0.143 ----- ----- ----- 0.423 RESID 4 (Y): ----- -0.110 ----- ----- ----- 0.089 RESID 5 (E): ----- 0.112 ----- ----- ----- 0.643 RESID 10 (Q): ----- 0.455 ----- ----- ----- 0.157 RESID 11 (K): ----- 0.328 ----- ----- ----- 0.625 RESID 12 (F): ----- 0.480 ----- ----- ----- 0.920 RESID 13 (I): ----- 0.781 ----- ----- ----- 0.583 RESID 14 (R): ----- 0.157 ----- ----- ----- -0.244 RESID 18 (V): ----- 0.203 ----- ----- ----- 0.533 RESID 19 (T): ----- 0.267 ----- ----- ----- 0.794 RESID 20 (I): ----- 0.162 ----- ----- ----- 0.581 RESID 21 (R): ----- -0.744 ----- ----- ----- 0.418 RESID 22 (E): ----- 0.002 ----- ----- ----- 0.322 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 14 Average Difference: -0.109 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 14 Average Difference: -0.421 +/- 0.317 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.353 4.353 4.744 -0.391 RESID 2 (R): H 8.327 8.327 8.460 -0.133 RESID 3 (F): HA 4.877 4.877 4.643 0.234 RESID 3 (F): H 8.361 8.361 7.567 0.794 RESID 4 (Y): HA 4.548 4.548 3.457 1.091 RESID 4 (Y): H 8.357 8.357 5.999 2.358 RESID 5 (E): HA 4.360 4.360 4.347 0.013 RESID 5 (E): H 8.695 8.695 8.298 0.397 RESID 10 (Q): HA 4.598 4.598 3.964 0.634 RESID 10 (Q): H 8.603 8.603 8.414 0.189 RESID 11 (K): HA 4.449 4.449 4.165 0.284 RESID 11 (K): H 8.438 8.438 7.586 0.852 RESID 12 (F): HA 4.796 4.796 4.388 0.408 RESID 12 (F): H 8.863 8.863 7.698 1.165 RESID 13 (I): HA 4.503 4.503 3.695 0.808 RESID 13 (I): H 8.430 8.430 7.101 1.329 RESID 14 (R): HA 4.491 4.491 4.278 0.213 RESID 14 (R): H 8.480 8.480 8.578 -0.098 RESID 18 (V): HA 4.243 4.243 4.507 -0.264 RESID 18 (V): H 8.820 8.820 8.412 0.408 RESID 19 (T): HA 4.717 4.717 4.682 0.035 RESID 19 (T): H 8.671 8.671 8.134 0.537 RESID 20 (I): HA 4.446 4.446 4.196 0.250 RESID 20 (I): H 8.691 8.691 8.332 0.359 RESID 21 (R): HA 4.610 4.610 4.560 0.050 RESID 21 (R): H 8.686 8.686 8.293 0.393 RESID 22 (E): HA 4.455 4.455 4.363 0.092 RESID 22 (E): H 8.495 8.495 8.371 0.124 N HA C CA CB H RESID 3 (F): ----- 0.234 ----- ----- ----- 0.794 RESID 4 (Y): ----- 1.091 ----- ----- ----- 2.358 RESID 5 (E): ----- 0.013 ----- ----- ----- 0.397 RESID 10 (Q): ----- 0.634 ----- ----- ----- 0.189 RESID 11 (K): ----- 0.284 ----- ----- ----- 0.852 RESID 12 (F): ----- 0.408 ----- ----- ----- 1.165 RESID 13 (I): ----- 0.808 ----- ----- ----- 1.329 RESID 14 (R): ----- 0.213 ----- ----- ----- -0.098 RESID 18 (V): ----- -0.264 ----- ----- ----- 0.408 RESID 19 (T): ----- 0.035 ----- ----- ----- 0.537 RESID 20 (I): ----- 0.250 ----- ----- ----- 0.359 RESID 21 (R): ----- 0.050 ----- ----- ----- 0.393 RESID 22 (E): ----- 0.092 ----- ----- ----- 0.124 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 14 Average Difference: -0.247 +/- 0.396 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: 0.887 ppm Count: 14 Average Difference: -0.620 +/- 0.659 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.353 4.353 5.449 -1.096 RESID 2 (R): H 8.327 8.327 8.508 -0.181 RESID 3 (F): HA 4.877 4.877 4.740 0.137 RESID 3 (F): H 8.361 8.361 8.741 -0.380 RESID 4 (Y): HA 4.548 4.548 5.546 -0.998 RESID 4 (Y): H 8.357 8.357 8.640 -0.283 RESID 5 (E): HA 4.360 4.360 4.896 -0.536 RESID 5 (E): H 8.695 8.695 8.348 0.347 RESID 10 (Q): HA 4.598 4.598 3.875 0.723 RESID 10 (Q): H 8.603 8.603 8.445 0.158 RESID 11 (K): HA 4.449 4.449 4.041 0.408 RESID 11 (K): H 8.438 8.438 7.493 0.945 RESID 12 (F): HA 4.796 4.796 4.286 0.510 RESID 12 (F): H 8.863 8.863 7.719 1.144 RESID 13 (I): HA 4.503 4.503 3.662 0.841 RESID 13 (I): H 8.430 8.430 7.420 1.010 RESID 14 (R): HA 4.491 4.491 3.849 0.642 RESID 14 (R): H 8.480 8.480 8.538 -0.058 RESID 18 (V): HA 4.243 4.243 4.296 -0.053 RESID 18 (V): H 8.820 8.820 7.904 0.916 RESID 19 (T): HA 4.717 4.717 4.500 0.217 RESID 19 (T): H 8.671 8.671 8.071 0.600 RESID 20 (I): HA 4.446 4.446 4.342 0.104 RESID 20 (I): H 8.691 8.691 8.458 0.233 RESID 21 (R): HA 4.610 4.610 4.758 -0.148 RESID 21 (R): H 8.686 8.686 8.794 -0.108 RESID 22 (E): HA 4.455 4.455 4.499 -0.044 RESID 22 (E): H 8.495 8.495 7.778 0.717 N HA C CA CB H RESID 3 (F): ----- 0.137 ----- ----- ----- -0.380 RESID 4 (Y): ----- -0.998 ----- ----- ----- -0.283 RESID 5 (E): ----- -0.536 ----- ----- ----- 0.347 RESID 10 (Q): ----- 0.723 ----- ----- ----- 0.158 RESID 11 (K): ----- 0.408 ----- ----- ----- 0.945 RESID 12 (F): ----- 0.510 ----- ----- ----- 1.144 RESID 13 (I): ----- 0.841 ----- ----- ----- 1.010 RESID 14 (R): ----- 0.642 ----- ----- ----- -0.058 RESID 18 (V): ----- -0.053 ----- ----- ----- 0.916 RESID 19 (T): ----- 0.217 ----- ----- ----- 0.600 RESID 20 (I): ----- 0.104 ----- ----- ----- 0.233 RESID 21 (R): ----- -0.148 ----- ----- ----- -0.108 RESID 22 (E): ----- -0.044 ----- ----- ----- 0.717 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.577 ppm Count: 14 Average Difference: -0.050 +/- 0.596 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: 0.621 ppm Count: 14 Average Difference: -0.361 +/- 0.525 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.353 4.353 5.108 -0.755 RESID 2 (R): H 8.327 8.327 8.309 0.018 RESID 3 (F): HA 4.877 4.877 4.752 0.125 RESID 3 (F): H 8.361 8.361 8.002 0.359 RESID 4 (Y): HA 4.548 4.548 4.461 0.087 RESID 4 (Y): H 8.357 8.357 8.658 -0.301 RESID 5 (E): HA 4.360 4.360 3.751 0.609 RESID 5 (E): H 8.695 8.695 7.378 1.317 RESID 10 (Q): HA 4.598 4.598 3.642 0.956 RESID 10 (Q): H 8.603 8.603 8.095 0.508 RESID 11 (K): HA 4.449 4.449 3.903 0.546 RESID 11 (K): H 8.438 8.438 7.792 0.646 RESID 12 (F): HA 4.796 4.796 4.354 0.442 RESID 12 (F): H 8.863 8.863 7.838 1.025 RESID 13 (I): HA 4.503 4.503 3.730 0.773 RESID 13 (I): H 8.430 8.430 7.482 0.948 RESID 14 (R): HA 4.491 4.491 4.123 0.368 RESID 14 (R): H 8.480 8.480 8.580 -0.100 RESID 18 (V): HA 4.243 4.243 4.306 -0.063 RESID 18 (V): H 8.820 8.820 8.130 0.690 RESID 19 (T): HA 4.717 4.717 4.730 -0.013 RESID 19 (T): H 8.671 8.671 8.256 0.415 RESID 20 (I): HA 4.446 4.446 4.468 -0.022 RESID 20 (I): H 8.691 8.691 7.993 0.698 RESID 21 (R): HA 4.610 4.610 5.300 -0.690 RESID 21 (R): H 8.686 8.686 8.304 0.382 RESID 22 (E): HA 4.455 4.455 4.553 -0.098 RESID 22 (E): H 8.495 8.495 8.504 -0.009 N HA C CA CB H RESID 3 (F): ----- 0.125 ----- ----- ----- 0.359 RESID 4 (Y): ----- 0.087 ----- ----- ----- -0.301 RESID 5 (E): ----- 0.609 ----- ----- ----- 1.317 RESID 10 (Q): ----- 0.956 ----- ----- ----- 0.508 RESID 11 (K): ----- 0.546 ----- ----- ----- 0.646 RESID 12 (F): ----- 0.442 ----- ----- ----- 1.025 RESID 13 (I): ----- 0.773 ----- ----- ----- 0.948 RESID 14 (R): ----- 0.368 ----- ----- ----- -0.100 RESID 18 (V): ----- -0.063 ----- ----- ----- 0.690 RESID 19 (T): ----- -0.013 ----- ----- ----- 0.415 RESID 20 (I): ----- -0.022 ----- ----- ----- 0.698 RESID 21 (R): ----- -0.690 ----- ----- ----- 0.382 RESID 22 (E): ----- -0.098 ----- ----- ----- -0.009 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.507 ppm Count: 14 Average Difference: -0.162 +/- 0.498 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 14 Average Difference: -0.471 +/- 0.461 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.353 4.353 5.134 -0.781 RESID 2 (R): H 8.327 8.327 8.450 -0.123 RESID 3 (F): HA 4.877 4.877 4.799 0.078 RESID 3 (F): H 8.361 8.361 8.733 -0.372 RESID 4 (Y): HA 4.548 4.548 5.192 -0.644 RESID 4 (Y): H 8.357 8.357 8.681 -0.324 RESID 5 (E): HA 4.360 4.360 4.754 -0.394 RESID 5 (E): H 8.695 8.695 8.410 0.285 RESID 10 (Q): HA 4.598 4.598 3.603 0.995 RESID 10 (Q): H 8.603 8.603 8.382 0.221 RESID 11 (K): HA 4.449 4.449 3.795 0.654 RESID 11 (K): H 8.438 8.438 7.435 1.003 RESID 12 (F): HA 4.796 4.796 4.268 0.528 RESID 12 (F): H 8.863 8.863 7.627 1.236 RESID 13 (I): HA 4.503 4.503 3.556 0.947 RESID 13 (I): H 8.430 8.430 7.259 1.171 RESID 14 (R): HA 4.491 4.491 3.801 0.690 RESID 14 (R): H 8.480 8.480 7.747 0.733 RESID 18 (V): HA 4.243 4.243 4.287 -0.044 RESID 18 (V): H 8.820 8.820 7.910 0.910 RESID 19 (T): HA 4.717 4.717 4.406 0.311 RESID 19 (T): H 8.671 8.671 7.812 0.859 RESID 20 (I): HA 4.446 4.446 4.284 0.162 RESID 20 (I): H 8.691 8.691 8.354 0.337 RESID 21 (R): HA 4.610 4.610 5.212 -0.602 RESID 21 (R): H 8.686 8.686 8.620 0.066 RESID 22 (E): HA 4.455 4.455 4.735 -0.280 RESID 22 (E): H 8.495 8.495 8.455 0.040 N HA C CA CB H RESID 3 (F): ----- 0.078 ----- ----- ----- -0.372 RESID 4 (Y): ----- -0.644 ----- ----- ----- -0.324 RESID 5 (E): ----- -0.394 ----- ----- ----- 0.285 RESID 10 (Q): ----- 0.995 ----- ----- ----- 0.221 RESID 11 (K): ----- 0.654 ----- ----- ----- 1.003 RESID 12 (F): ----- 0.528 ----- ----- ----- 1.236 RESID 13 (I): ----- 0.947 ----- ----- ----- 1.171 RESID 14 (R): ----- 0.690 ----- ----- ----- 0.733 RESID 18 (V): ----- -0.044 ----- ----- ----- 0.910 RESID 19 (T): ----- 0.311 ----- ----- ----- 0.859 RESID 20 (I): ----- 0.162 ----- ----- ----- 0.337 RESID 21 (R): ----- -0.602 ----- ----- ----- 0.066 RESID 22 (E): ----- -0.280 ----- ----- ----- 0.040 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.587 ppm Count: 14 Average Difference: -0.116 +/- 0.597 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: 0.682 ppm Count: 14 Average Difference: -0.432 +/- 0.548 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.353 4.353 5.469 -1.116 RESID 2 (R): H 8.327 8.327 8.615 -0.288 RESID 3 (F): HA 4.877 4.877 4.683 0.194 RESID 3 (F): H 8.361 8.361 8.593 -0.232 RESID 4 (Y): HA 4.548 4.548 5.258 -0.710 RESID 4 (Y): H 8.357 8.357 8.130 0.227 RESID 5 (E): HA 4.360 4.360 4.064 0.296 RESID 5 (E): H 8.695 8.695 7.965 0.730 RESID 10 (Q): HA 4.598 4.598 4.071 0.527 RESID 10 (Q): H 8.603 8.603 8.397 0.206 RESID 11 (K): HA 4.449 4.449 4.088 0.361 RESID 11 (K): H 8.438 8.438 8.225 0.213 RESID 12 (F): HA 4.796 4.796 4.519 0.277 RESID 12 (F): H 8.863 8.863 7.756 1.107 RESID 13 (I): HA 4.503 4.503 3.525 0.978 RESID 13 (I): H 8.430 8.430 7.522 0.908 RESID 14 (R): HA 4.491 4.491 4.018 0.473 RESID 14 (R): H 8.480 8.480 8.167 0.313 RESID 18 (V): HA 4.243 4.243 4.371 -0.128 RESID 18 (V): H 8.820 8.820 7.838 0.982 RESID 19 (T): HA 4.717 4.717 4.676 0.041 RESID 19 (T): H 8.671 8.671 8.156 0.515 RESID 20 (I): HA 4.446 4.446 4.194 0.252 RESID 20 (I): H 8.691 8.691 8.596 0.095 RESID 21 (R): HA 4.610 4.610 4.964 -0.354 RESID 21 (R): H 8.686 8.686 8.438 0.248 RESID 22 (E): HA 4.455 4.455 4.575 -0.120 RESID 22 (E): H 8.495 8.495 8.491 0.004 N HA C CA CB H RESID 3 (F): ----- 0.194 ----- ----- ----- -0.232 RESID 4 (Y): ----- -0.710 ----- ----- ----- 0.227 RESID 5 (E): ----- 0.296 ----- ----- ----- 0.730 RESID 10 (Q): ----- 0.527 ----- ----- ----- 0.206 RESID 11 (K): ----- 0.361 ----- ----- ----- 0.213 RESID 12 (F): ----- 0.277 ----- ----- ----- 1.107 RESID 13 (I): ----- 0.978 ----- ----- ----- 0.908 RESID 14 (R): ----- 0.473 ----- ----- ----- 0.313 RESID 18 (V): ----- -0.128 ----- ----- ----- 0.982 RESID 19 (T): ----- 0.041 ----- ----- ----- 0.515 RESID 20 (I): ----- 0.252 ----- ----- ----- 0.095 RESID 21 (R): ----- -0.354 ----- ----- ----- 0.248 RESID 22 (E): ----- -0.120 ----- ----- ----- 0.004 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.518 ppm Count: 14 Average Difference: -0.069 +/- 0.533 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: 0.551 ppm Count: 14 Average Difference: -0.359 +/- 0.434 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.353 4.353 5.792 -1.439 RESID 2 (R): H 8.327 8.327 8.691 -0.364 RESID 3 (F): HA 4.877 4.877 4.679 0.198 RESID 3 (F): H 8.361 8.361 8.602 -0.241 RESID 4 (Y): HA 4.548 4.548 5.299 -0.751 RESID 4 (Y): H 8.357 8.357 8.657 -0.300 RESID 5 (E): HA 4.360 4.360 4.787 -0.427 RESID 5 (E): H 8.695 8.695 8.293 0.402 RESID 10 (Q): HA 4.598 4.598 3.735 0.863 RESID 10 (Q): H 8.603 8.603 8.031 0.572 RESID 11 (K): HA 4.449 4.449 3.730 0.719 RESID 11 (K): H 8.438 8.438 7.424 1.014 RESID 12 (F): HA 4.796 4.796 4.192 0.604 RESID 12 (F): H 8.863 8.863 7.649 1.214 RESID 13 (I): HA 4.503 4.503 3.541 0.962 RESID 13 (I): H 8.430 8.430 7.512 0.918 RESID 14 (R): HA 4.491 4.491 3.919 0.572 RESID 14 (R): H 8.480 8.480 8.723 -0.243 RESID 18 (V): HA 4.243 4.243 4.548 -0.305 RESID 18 (V): H 8.820 8.820 8.123 0.697 RESID 19 (T): HA 4.717 4.717 4.948 -0.231 RESID 19 (T): H 8.671 8.671 8.068 0.603 RESID 20 (I): HA 4.446 4.446 4.355 0.091 RESID 20 (I): H 8.691 8.691 8.426 0.265 RESID 21 (R): HA 4.610 4.610 5.270 -0.660 RESID 21 (R): H 8.686 8.686 8.440 0.246 RESID 22 (E): HA 4.455 4.455 4.299 0.156 RESID 22 (E): H 8.495 8.495 8.059 0.436 N HA C CA CB H RESID 3 (F): ----- 0.198 ----- ----- ----- -0.241 RESID 4 (Y): ----- -0.751 ----- ----- ----- -0.300 RESID 5 (E): ----- -0.427 ----- ----- ----- 0.402 RESID 10 (Q): ----- 0.863 ----- ----- ----- 0.572 RESID 11 (K): ----- 0.719 ----- ----- ----- 1.014 RESID 12 (F): ----- 0.604 ----- ----- ----- 1.214 RESID 13 (I): ----- 0.962 ----- ----- ----- 0.918 RESID 14 (R): ----- 0.572 ----- ----- ----- -0.243 RESID 18 (V): ----- -0.305 ----- ----- ----- 0.697 RESID 19 (T): ----- -0.231 ----- ----- ----- 0.603 RESID 20 (I): ----- 0.091 ----- ----- ----- 0.265 RESID 21 (R): ----- -0.660 ----- ----- ----- 0.246 RESID 22 (E): ----- 0.156 ----- ----- ----- 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: 0.674 ppm Count: 14 Average Difference: -0.025 +/- 0.698 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: 0.618 ppm Count: 14 Average Difference: -0.373 +/- 0.511 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.353 4.353 5.267 -0.914 RESID 2 (R): H 8.327 8.327 8.630 -0.303 RESID 3 (F): HA 4.877 4.877 4.771 0.106 RESID 3 (F): H 8.361 8.361 8.253 0.108 RESID 4 (Y): HA 4.548 4.548 5.317 -0.769 RESID 4 (Y): H 8.357 8.357 8.056 0.301 RESID 5 (E): HA 4.360 4.360 4.395 -0.035 RESID 5 (E): H 8.695 8.695 8.337 0.358 RESID 10 (Q): HA 4.598 4.598 3.810 0.788 RESID 10 (Q): H 8.603 8.603 8.385 0.218 RESID 11 (K): HA 4.449 4.449 3.954 0.495 RESID 11 (K): H 8.438 8.438 7.145 1.293 RESID 12 (F): HA 4.796 4.796 4.271 0.525 RESID 12 (F): H 8.863 8.863 7.857 1.006 RESID 13 (I): HA 4.503 4.503 3.649 0.854 RESID 13 (I): H 8.430 8.430 7.762 0.668 RESID 14 (R): HA 4.491 4.491 4.250 0.241 RESID 14 (R): H 8.480 8.480 8.685 -0.205 RESID 18 (V): HA 4.243 4.243 4.407 -0.164 RESID 18 (V): H 8.820 8.820 8.787 0.033 RESID 19 (T): HA 4.717 4.717 4.106 0.611 RESID 19 (T): H 8.671 8.671 8.043 0.628 RESID 20 (I): HA 4.446 4.446 4.338 0.108 RESID 20 (I): H 8.691 8.691 8.353 0.338 RESID 21 (R): HA 4.610 4.610 5.292 -0.682 RESID 21 (R): H 8.686 8.686 8.589 0.097 RESID 22 (E): HA 4.455 4.455 4.573 -0.118 RESID 22 (E): H 8.495 8.495 8.352 0.143 N HA C CA CB H RESID 3 (F): ----- 0.106 ----- ----- ----- 0.108 RESID 4 (Y): ----- -0.769 ----- ----- ----- 0.301 RESID 5 (E): ----- -0.035 ----- ----- ----- 0.358 RESID 10 (Q): ----- 0.788 ----- ----- ----- 0.218 RESID 11 (K): ----- 0.495 ----- ----- ----- 1.293 RESID 12 (F): ----- 0.525 ----- ----- ----- 1.006 RESID 13 (I): ----- 0.854 ----- ----- ----- 0.668 RESID 14 (R): ----- 0.241 ----- ----- ----- -0.205 RESID 18 (V): ----- -0.164 ----- ----- ----- 0.033 RESID 19 (T): ----- 0.611 ----- ----- ----- 0.628 RESID 20 (I): ----- 0.108 ----- ----- ----- 0.338 RESID 21 (R): ----- -0.682 ----- ----- ----- 0.097 RESID 22 (E): ----- -0.118 ----- ----- ----- 0.143 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.552 ppm Count: 14 Average Difference: -0.075 +/- 0.567 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: 0.540 ppm Count: 14 Average Difference: -0.334 +/- 0.440 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.353 4.353 4.259 0.094 RESID 2 (R): H 8.327 8.327 7.710 0.617 RESID 3 (F): HA 4.877 4.877 4.806 0.071 RESID 3 (F): H 8.361 8.361 8.318 0.043 RESID 4 (Y): HA 4.548 4.548 5.368 -0.820 RESID 4 (Y): H 8.357 8.357 8.519 -0.162 RESID 5 (E): HA 4.360 4.360 4.320 0.040 RESID 5 (E): H 8.695 8.695 8.211 0.484 RESID 10 (Q): HA 4.598 4.598 3.965 0.633 RESID 10 (Q): H 8.603 8.603 8.275 0.328 RESID 11 (K): HA 4.449 4.449 4.080 0.369 RESID 11 (K): H 8.438 8.438 8.419 0.019 RESID 12 (F): HA 4.796 4.796 4.078 0.718 RESID 12 (F): H 8.863 8.863 7.998 0.865 RESID 13 (I): HA 4.503 4.503 4.124 0.379 RESID 13 (I): H 8.430 8.430 7.287 1.143 RESID 14 (R): HA 4.491 4.491 3.900 0.591 RESID 14 (R): H 8.480 8.480 8.587 -0.107 RESID 18 (V): HA 4.243 4.243 4.429 -0.186 RESID 18 (V): H 8.820 8.820 8.236 0.584 RESID 19 (T): HA 4.717 4.717 4.563 0.154 RESID 19 (T): H 8.671 8.671 7.989 0.682 RESID 20 (I): HA 4.446 4.446 4.688 -0.242 RESID 20 (I): H 8.691 8.691 8.384 0.307 RESID 21 (R): HA 4.610 4.610 5.078 -0.468 RESID 21 (R): H 8.686 8.686 8.497 0.189 RESID 22 (E): HA 4.455 4.455 4.582 -0.127 RESID 22 (E): H 8.495 8.495 8.249 0.246 N HA C CA CB H RESID 3 (F): ----- 0.071 ----- ----- ----- 0.043 RESID 4 (Y): ----- -0.820 ----- ----- ----- -0.162 RESID 5 (E): ----- 0.040 ----- ----- ----- 0.484 RESID 10 (Q): ----- 0.633 ----- ----- ----- 0.328 RESID 11 (K): ----- 0.369 ----- ----- ----- 0.019 RESID 12 (F): ----- 0.718 ----- ----- ----- 0.865 RESID 13 (I): ----- 0.379 ----- ----- ----- 1.143 RESID 14 (R): ----- 0.591 ----- ----- ----- -0.107 RESID 18 (V): ----- -0.186 ----- ----- ----- 0.584 RESID 19 (T): ----- 0.154 ----- ----- ----- 0.682 RESID 20 (I): ----- -0.242 ----- ----- ----- 0.307 RESID 21 (R): ----- -0.468 ----- ----- ----- 0.189 RESID 22 (E): ----- -0.127 ----- ----- ----- 0.246 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 14 Average Difference: -0.086 +/- 0.437 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: 0.522 ppm Count: 14 Average Difference: -0.374 +/- 0.378 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.353 4.353 5.644 -1.291 RESID 2 (R): H 8.327 8.327 8.581 -0.254 RESID 3 (F): HA 4.877 4.877 4.527 0.350 RESID 3 (F): H 8.361 8.361 8.347 0.014 RESID 4 (Y): HA 4.548 4.548 4.001 0.547 RESID 4 (Y): H 8.357 8.357 8.940 -0.583 RESID 5 (E): HA 4.360 4.360 4.579 -0.219 RESID 5 (E): H 8.695 8.695 7.891 0.804 RESID 10 (Q): HA 4.598 4.598 4.168 0.430 RESID 10 (Q): H 8.603 8.603 8.226 0.377 RESID 11 (K): HA 4.449 4.449 4.142 0.307 RESID 11 (K): H 8.438 8.438 7.873 0.565 RESID 12 (F): HA 4.796 4.796 4.461 0.335 RESID 12 (F): H 8.863 8.863 7.976 0.887 RESID 13 (I): HA 4.503 4.503 3.546 0.957 RESID 13 (I): H 8.430 8.430 7.559 0.871 RESID 14 (R): HA 4.491 4.491 3.948 0.543 RESID 14 (R): H 8.480 8.480 8.669 -0.189 RESID 18 (V): HA 4.243 4.243 3.773 0.470 RESID 18 (V): H 8.820 8.820 7.896 0.924 RESID 19 (T): HA 4.717 4.717 4.457 0.260 RESID 19 (T): H 8.671 8.671 8.028 0.643 RESID 20 (I): HA 4.446 4.446 4.820 -0.374 RESID 20 (I): H 8.691 8.691 8.265 0.426 RESID 21 (R): HA 4.610 4.610 5.202 -0.592 RESID 21 (R): H 8.686 8.686 8.326 0.360 RESID 22 (E): HA 4.455 4.455 4.624 -0.169 RESID 22 (E): H 8.495 8.495 8.600 -0.105 N HA C CA CB H RESID 3 (F): ----- 0.350 ----- ----- ----- 0.014 RESID 4 (Y): ----- 0.547 ----- ----- ----- -0.583 RESID 5 (E): ----- -0.219 ----- ----- ----- 0.804 RESID 10 (Q): ----- 0.430 ----- ----- ----- 0.377 RESID 11 (K): ----- 0.307 ----- ----- ----- 0.565 RESID 12 (F): ----- 0.335 ----- ----- ----- 0.887 RESID 13 (I): ----- 0.957 ----- ----- ----- 0.871 RESID 14 (R): ----- 0.543 ----- ----- ----- -0.189 RESID 18 (V): ----- 0.470 ----- ----- ----- 0.924 RESID 19 (T): ----- 0.260 ----- ----- ----- 0.643 RESID 20 (I): ----- -0.374 ----- ----- ----- 0.426 RESID 21 (R): ----- -0.592 ----- ----- ----- 0.360 RESID 22 (E): ----- -0.169 ----- ----- ----- -0.105 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.570 ppm Count: 14 Average Difference: -0.111 +/- 0.580 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: 0.578 ppm Count: 14 Average Difference: -0.339 +/- 0.487 ppm