For BMRB entry 25569: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.610 4.610 4.619 -0.009 RESID 9 (P): HA 4.158 4.158 4.245 -0.087 RESID 11 (W): HA 5.095 5.095 4.763 0.332 RESID 11 (W): H 7.151 7.151 7.884 -0.733 RESID 12 (E): HA 4.641 4.641 4.745 -0.104 RESID 13 (K): HA 4.318 4.318 4.499 -0.181 RESID 14 (R): HA 4.104 4.104 4.499 -0.395 RESID 15 (M): HA 4.674 4.674 4.876 -0.202 RESID 16 (S): HA 4.856 4.856 4.638 0.218 RESID 17 (R): HA 4.002 4.002 4.055 -0.053 RESID 18 (S): HA 4.526 4.526 4.389 0.137 RESID 19 (S): HA 4.163 4.163 4.614 -0.451 RESID 21 (R): HA 4.229 4.229 4.677 -0.448 RESID 22 (V): HA 4.461 4.461 4.428 0.033 RESID 23 (Y): HA 4.661 4.661 4.830 -0.169 RESID 24 (Y): HA 5.082 5.082 5.185 -0.103 RESID 25 (F): HA 5.386 5.386 5.080 0.306 RESID 26 (N): HA 4.167 4.167 4.876 -0.709 RESID 26 (N): H 7.910 7.910 8.010 -0.100 RESID 27 (H): HA 3.854 3.854 4.444 -0.590 RESID 28 (I): HA 3.603 3.603 3.940 -0.337 RESID 29 (T): HA 3.859 3.859 4.115 -0.256 RESID 29 (T): H 7.179 7.179 7.535 -0.356 RESID 30 (N): HA 3.910 3.910 4.227 -0.317 RESID 31 (A): HA 4.181 4.181 4.529 -0.348 RESID 32 (S): HA 5.762 5.762 5.381 0.381 RESID 32 (S): H 8.063 8.063 8.600 -0.537 RESID 33 (Q): HA 4.667 4.667 4.964 -0.297 RESID 34 (W): HA 4.664 4.664 4.561 0.103 RESID 35 (E): HA 4.125 4.125 4.476 -0.351 RESID 36 (R): HA 2.466 2.466 3.991 -1.525 RESID 37 (P): HA 3.666 3.666 4.197 -0.531 RESID 38 (S): HA 4.098 4.098 4.315 -0.217 N HA C CA CB H RESID 9 (P): ----- -0.087 ----- ----- ----- ----- RESID 11 (W): ----- 0.332 ----- ----- ----- -0.733 RESID 12 (E): ----- -0.104 ----- ----- ----- ----- RESID 13 (K): ----- -0.181 ----- ----- ----- ----- RESID 14 (R): ----- -0.395 ----- ----- ----- ----- RESID 15 (M): ----- -0.202 ----- ----- ----- ----- RESID 16 (S): ----- 0.218 ----- ----- ----- ----- RESID 17 (R): ----- -0.053 ----- ----- ----- ----- RESID 18 (S): ----- 0.137 ----- ----- ----- ----- RESID 19 (S): ----- -0.451 ----- ----- ----- ----- RESID 21 (R): ----- -0.448 ----- ----- ----- ----- RESID 22 (V): ----- 0.033 ----- ----- ----- ----- RESID 23 (Y): ----- -0.169 ----- ----- ----- ----- RESID 24 (Y): ----- -0.103 ----- ----- ----- ----- RESID 25 (F): ----- 0.306 ----- ----- ----- ----- RESID 26 (N): ----- -0.709 ----- ----- ----- -0.100 RESID 27 (H): ----- -0.590 ----- ----- ----- ----- RESID 28 (I): ----- -0.337 ----- ----- ----- ----- RESID 29 (T): ----- -0.256 ----- ----- ----- -0.356 RESID 30 (N): ----- -0.317 ----- ----- ----- ----- RESID 31 (A): ----- -0.348 ----- ----- ----- ----- RESID 32 (S): ----- 0.381 ----- ----- ----- -0.537 RESID 33 (Q): ----- -0.297 ----- ----- ----- ----- RESID 34 (W): ----- 0.103 ----- ----- ----- ----- RESID 35 (E): ----- -0.351 ----- ----- ----- ----- RESID 36 (R): ----- -1.525 ----- ----- ----- ----- RESID 37 (P): ----- -0.531 ----- ----- ----- ----- RESID 38 (S): ----- -0.217 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 33 Average Difference: 0.193 +/- 0.368 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: 0.491 ppm Count: 4 Average Difference: 0.432 +/- 0.269 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.610 4.610 4.866 -0.256 RESID 9 (P): HA 4.158 4.158 4.251 -0.093 RESID 11 (W): HA 5.095 5.095 4.617 0.478 RESID 11 (W): H 7.151 7.151 8.402 -1.251 RESID 12 (E): HA 4.641 4.641 4.686 -0.045 RESID 13 (K): HA 4.318 4.318 4.475 -0.157 RESID 14 (R): HA 4.104 4.104 4.563 -0.459 RESID 15 (M): HA 4.674 4.674 4.718 -0.044 RESID 16 (S): HA 4.856 4.856 4.309 0.547 RESID 17 (R): HA 4.002 4.002 4.188 -0.186 RESID 18 (S): HA 4.526 4.526 4.443 0.083 RESID 19 (S): HA 4.163 4.163 4.607 -0.444 RESID 21 (R): HA 4.229 4.229 4.597 -0.368 RESID 22 (V): HA 4.461 4.461 4.548 -0.087 RESID 23 (Y): HA 4.661 4.661 4.477 0.184 RESID 24 (Y): HA 5.082 5.082 4.918 0.164 RESID 25 (F): HA 5.386 5.386 5.334 0.052 RESID 26 (N): HA 4.167 4.167 4.380 -0.213 RESID 26 (N): H 7.910 7.910 7.847 0.063 RESID 27 (H): HA 3.854 3.854 4.327 -0.473 RESID 28 (I): HA 3.603 3.603 3.863 -0.260 RESID 29 (T): HA 3.859 3.859 4.047 -0.188 RESID 29 (T): H 7.179 7.179 7.155 0.024 RESID 30 (N): HA 3.910 3.910 4.216 -0.306 RESID 31 (A): HA 4.181 4.181 4.554 -0.373 RESID 32 (S): HA 5.762 5.762 5.189 0.573 RESID 32 (S): H 8.063 8.063 8.720 -0.657 RESID 33 (Q): HA 4.667 4.667 5.179 -0.512 RESID 34 (W): HA 4.664 4.664 4.609 0.055 RESID 35 (E): HA 4.125 4.125 4.507 -0.382 RESID 36 (R): HA 2.466 2.466 4.487 -2.021 RESID 37 (P): HA 3.666 3.666 4.214 -0.548 RESID 38 (S): HA 4.098 4.098 4.445 -0.347 N HA C CA CB H RESID 9 (P): ----- -0.093 ----- ----- ----- ----- RESID 11 (W): ----- 0.478 ----- ----- ----- -1.251 RESID 12 (E): ----- -0.045 ----- ----- ----- ----- RESID 13 (K): ----- -0.157 ----- ----- ----- ----- RESID 14 (R): ----- -0.459 ----- ----- ----- ----- RESID 15 (M): ----- -0.044 ----- ----- ----- ----- RESID 16 (S): ----- 0.547 ----- ----- ----- ----- RESID 17 (R): ----- -0.186 ----- ----- ----- ----- RESID 18 (S): ----- 0.083 ----- ----- ----- ----- RESID 19 (S): ----- -0.444 ----- ----- ----- ----- RESID 21 (R): ----- -0.368 ----- ----- ----- ----- RESID 22 (V): ----- -0.087 ----- ----- ----- ----- RESID 23 (Y): ----- 0.184 ----- ----- ----- ----- RESID 24 (Y): ----- 0.164 ----- ----- ----- ----- RESID 25 (F): ----- 0.052 ----- ----- ----- ----- RESID 26 (N): ----- -0.213 ----- ----- ----- 0.063 RESID 27 (H): ----- -0.473 ----- ----- ----- ----- RESID 28 (I): ----- -0.260 ----- ----- ----- ----- RESID 29 (T): ----- -0.188 ----- ----- ----- 0.024 RESID 30 (N): ----- -0.306 ----- ----- ----- ----- RESID 31 (A): ----- -0.373 ----- ----- ----- ----- RESID 32 (S): ----- 0.573 ----- ----- ----- -0.657 RESID 33 (Q): ----- -0.512 ----- ----- ----- ----- RESID 34 (W): ----- 0.055 ----- ----- ----- ----- RESID 35 (E): ----- -0.382 ----- ----- ----- ----- RESID 36 (R): ----- -2.021 ----- ----- ----- ----- RESID 37 (P): ----- -0.548 ----- ----- ----- ----- RESID 38 (S): ----- -0.347 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.499 ppm Count: 33 Average Difference: 0.197 +/- 0.465 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: 0.707 ppm Count: 4 Average Difference: 0.455 +/- 0.625 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.610 4.610 4.733 -0.123 RESID 9 (P): HA 4.158 4.158 4.252 -0.094 RESID 11 (W): HA 5.095 5.095 4.743 0.352 RESID 11 (W): H 7.151 7.151 7.781 -0.630 RESID 12 (E): HA 4.641 4.641 4.730 -0.089 RESID 13 (K): HA 4.318 4.318 4.346 -0.028 RESID 14 (R): HA 4.104 4.104 4.490 -0.386 RESID 15 (M): HA 4.674 4.674 4.985 -0.311 RESID 16 (S): HA 4.856 4.856 4.617 0.239 RESID 17 (R): HA 4.002 4.002 4.202 -0.200 RESID 18 (S): HA 4.526 4.526 4.419 0.107 RESID 19 (S): HA 4.163 4.163 4.667 -0.504 RESID 21 (R): HA 4.229 4.229 4.726 -0.497 RESID 22 (V): HA 4.461 4.461 4.533 -0.072 RESID 23 (Y): HA 4.661 4.661 4.686 -0.025 RESID 24 (Y): HA 5.082 5.082 5.119 -0.037 RESID 25 (F): HA 5.386 5.386 5.005 0.381 RESID 26 (N): HA 4.167 4.167 4.450 -0.283 RESID 26 (N): H 7.910 7.910 8.238 -0.328 RESID 27 (H): HA 3.854 3.854 4.495 -0.641 RESID 28 (I): HA 3.603 3.603 4.182 -0.579 RESID 29 (T): HA 3.859 3.859 4.207 -0.348 RESID 29 (T): H 7.179 7.179 8.837 -1.658 RESID 30 (N): HA 3.910 3.910 4.187 -0.277 RESID 31 (A): HA 4.181 4.181 4.589 -0.408 RESID 32 (S): HA 5.762 5.762 4.974 0.788 RESID 32 (S): H 8.063 8.063 8.740 -0.677 RESID 33 (Q): HA 4.667 4.667 5.003 -0.336 RESID 34 (W): HA 4.664 4.664 4.622 0.042 RESID 35 (E): HA 4.125 4.125 4.341 -0.216 RESID 36 (R): HA 2.466 2.466 4.243 -1.777 RESID 37 (P): HA 3.666 3.666 4.074 -0.408 RESID 38 (S): HA 4.098 4.098 4.363 -0.265 N HA C CA CB H RESID 9 (P): ----- -0.094 ----- ----- ----- ----- RESID 11 (W): ----- 0.352 ----- ----- ----- -0.630 RESID 12 (E): ----- -0.089 ----- ----- ----- ----- RESID 13 (K): ----- -0.028 ----- ----- ----- ----- RESID 14 (R): ----- -0.386 ----- ----- ----- ----- RESID 15 (M): ----- -0.311 ----- ----- ----- ----- RESID 16 (S): ----- 0.239 ----- ----- ----- ----- RESID 17 (R): ----- -0.200 ----- ----- ----- ----- RESID 18 (S): ----- 0.107 ----- ----- ----- ----- RESID 19 (S): ----- -0.504 ----- ----- ----- ----- RESID 21 (R): ----- -0.497 ----- ----- ----- ----- RESID 22 (V): ----- -0.072 ----- ----- ----- ----- RESID 23 (Y): ----- -0.025 ----- ----- ----- ----- RESID 24 (Y): ----- -0.037 ----- ----- ----- ----- RESID 25 (F): ----- 0.381 ----- ----- ----- ----- RESID 26 (N): ----- -0.283 ----- ----- ----- -0.328 RESID 27 (H): ----- -0.641 ----- ----- ----- ----- RESID 28 (I): ----- -0.579 ----- ----- ----- ----- RESID 29 (T): ----- -0.348 ----- ----- ----- -1.658 RESID 30 (N): ----- -0.277 ----- ----- ----- ----- RESID 31 (A): ----- -0.408 ----- ----- ----- ----- RESID 32 (S): ----- 0.788 ----- ----- ----- -0.677 RESID 33 (Q): ----- -0.336 ----- ----- ----- ----- RESID 34 (W): ----- 0.042 ----- ----- ----- ----- RESID 35 (E): ----- -0.216 ----- ----- ----- ----- RESID 36 (R): ----- -1.777 ----- ----- ----- ----- RESID 37 (P): ----- -0.408 ----- ----- ----- ----- RESID 38 (S): ----- -0.265 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 33 Average Difference: 0.192 +/- 0.426 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: 0.963 ppm Count: 4 Average Difference: 0.823 +/- 0.577 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.610 4.610 4.455 0.155 RESID 9 (P): HA 4.158 4.158 4.292 -0.134 RESID 11 (W): HA 5.095 5.095 5.015 0.080 RESID 11 (W): H 7.151 7.151 7.477 -0.326 RESID 12 (E): HA 4.641 4.641 4.662 -0.021 RESID 13 (K): HA 4.318 4.318 4.335 -0.017 RESID 14 (R): HA 4.104 4.104 4.467 -0.363 RESID 15 (M): HA 4.674 4.674 4.748 -0.074 RESID 16 (S): HA 4.856 4.856 4.426 0.430 RESID 17 (R): HA 4.002 4.002 4.106 -0.104 RESID 18 (S): HA 4.526 4.526 4.410 0.116 RESID 19 (S): HA 4.163 4.163 4.585 -0.422 RESID 21 (R): HA 4.229 4.229 4.629 -0.400 RESID 22 (V): HA 4.461 4.461 4.258 0.203 RESID 23 (Y): HA 4.661 4.661 4.606 0.055 RESID 24 (Y): HA 5.082 5.082 5.067 0.015 RESID 25 (F): HA 5.386 5.386 4.825 0.561 RESID 26 (N): HA 4.167 4.167 4.322 -0.155 RESID 26 (N): H 7.910 7.910 8.049 -0.139 RESID 27 (H): HA 3.854 3.854 4.506 -0.652 RESID 28 (I): HA 3.603 3.603 4.118 -0.515 RESID 29 (T): HA 3.859 3.859 4.256 -0.397 RESID 29 (T): H 7.179 7.179 8.628 -1.449 RESID 30 (N): HA 3.910 3.910 4.197 -0.287 RESID 31 (A): HA 4.181 4.181 4.529 -0.348 RESID 32 (S): HA 5.762 5.762 4.884 0.878 RESID 32 (S): H 8.063 8.063 8.812 -0.749 RESID 33 (Q): HA 4.667 4.667 4.926 -0.259 RESID 34 (W): HA 4.664 4.664 4.927 -0.263 RESID 35 (E): HA 4.125 4.125 4.550 -0.425 RESID 36 (R): HA 2.466 2.466 4.367 -1.901 RESID 37 (P): HA 3.666 3.666 4.529 -0.863 RESID 38 (S): HA 4.098 4.098 4.380 -0.282 N HA C CA CB H RESID 9 (P): ----- -0.134 ----- ----- ----- ----- RESID 11 (W): ----- 0.080 ----- ----- ----- -0.326 RESID 12 (E): ----- -0.021 ----- ----- ----- ----- RESID 13 (K): ----- -0.017 ----- ----- ----- ----- RESID 14 (R): ----- -0.363 ----- ----- ----- ----- RESID 15 (M): ----- -0.074 ----- ----- ----- ----- RESID 16 (S): ----- 0.430 ----- ----- ----- ----- RESID 17 (R): ----- -0.104 ----- ----- ----- ----- RESID 18 (S): ----- 0.116 ----- ----- ----- ----- RESID 19 (S): ----- -0.422 ----- ----- ----- ----- RESID 21 (R): ----- -0.400 ----- ----- ----- ----- RESID 22 (V): ----- 0.203 ----- ----- ----- ----- RESID 23 (Y): ----- 0.055 ----- ----- ----- ----- RESID 24 (Y): ----- 0.015 ----- ----- ----- ----- RESID 25 (F): ----- 0.561 ----- ----- ----- ----- RESID 26 (N): ----- -0.155 ----- ----- ----- -0.139 RESID 27 (H): ----- -0.652 ----- ----- ----- ----- RESID 28 (I): ----- -0.515 ----- ----- ----- ----- RESID 29 (T): ----- -0.397 ----- ----- ----- -1.449 RESID 30 (N): ----- -0.287 ----- ----- ----- ----- RESID 31 (A): ----- -0.348 ----- ----- ----- ----- RESID 32 (S): ----- 0.878 ----- ----- ----- -0.749 RESID 33 (Q): ----- -0.259 ----- ----- ----- ----- RESID 34 (W): ----- -0.263 ----- ----- ----- ----- RESID 35 (E): ----- -0.425 ----- ----- ----- ----- RESID 36 (R): ----- -1.901 ----- ----- ----- ----- RESID 37 (P): ----- -0.863 ----- ----- ----- ----- RESID 38 (S): ----- -0.282 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.516 ppm Count: 33 Average Difference: 0.195 +/- 0.485 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: 0.834 ppm Count: 4 Average Difference: 0.666 +/- 0.581 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.610 4.610 4.430 0.180 RESID 9 (P): HA 4.158 4.158 4.331 -0.173 RESID 11 (W): HA 5.095 5.095 4.719 0.376 RESID 11 (W): H 7.151 7.151 7.525 -0.374 RESID 12 (E): HA 4.641 4.641 4.599 0.042 RESID 13 (K): HA 4.318 4.318 4.376 -0.058 RESID 14 (R): HA 4.104 4.104 4.444 -0.340 RESID 15 (M): HA 4.674 4.674 4.851 -0.177 RESID 16 (S): HA 4.856 4.856 4.673 0.183 RESID 17 (R): HA 4.002 4.002 4.174 -0.172 RESID 18 (S): HA 4.526 4.526 4.419 0.107 RESID 19 (S): HA 4.163 4.163 4.542 -0.379 RESID 21 (R): HA 4.229 4.229 4.645 -0.416 RESID 22 (V): HA 4.461 4.461 4.443 0.018 RESID 23 (Y): HA 4.661 4.661 4.505 0.156 RESID 24 (Y): HA 5.082 5.082 5.099 -0.017 RESID 25 (F): HA 5.386 5.386 5.130 0.256 RESID 26 (N): HA 4.167 4.167 5.292 -1.125 RESID 26 (N): H 7.910 7.910 7.930 -0.020 RESID 27 (H): HA 3.854 3.854 4.507 -0.653 RESID 28 (I): HA 3.603 3.603 4.008 -0.405 RESID 29 (T): HA 3.859 3.859 4.192 -0.333 RESID 29 (T): H 7.179 7.179 7.648 -0.469 RESID 30 (N): HA 3.910 3.910 4.139 -0.229 RESID 31 (A): HA 4.181 4.181 4.442 -0.261 RESID 32 (S): HA 5.762 5.762 4.748 1.014 RESID 32 (S): H 8.063 8.063 8.609 -0.546 RESID 33 (Q): HA 4.667 4.667 4.910 -0.243 RESID 34 (W): HA 4.664 4.664 4.535 0.129 RESID 35 (E): HA 4.125 4.125 4.339 -0.214 RESID 36 (R): HA 2.466 2.466 4.364 -1.898 RESID 37 (P): HA 3.666 3.666 4.121 -0.455 RESID 38 (S): HA 4.098 4.098 4.344 -0.246 N HA C CA CB H RESID 9 (P): ----- -0.173 ----- ----- ----- ----- RESID 11 (W): ----- 0.376 ----- ----- ----- -0.374 RESID 12 (E): ----- 0.042 ----- ----- ----- ----- RESID 13 (K): ----- -0.058 ----- ----- ----- ----- RESID 14 (R): ----- -0.340 ----- ----- ----- ----- RESID 15 (M): ----- -0.177 ----- ----- ----- ----- RESID 16 (S): ----- 0.183 ----- ----- ----- ----- RESID 17 (R): ----- -0.172 ----- ----- ----- ----- RESID 18 (S): ----- 0.107 ----- ----- ----- ----- RESID 19 (S): ----- -0.379 ----- ----- ----- ----- RESID 21 (R): ----- -0.416 ----- ----- ----- ----- RESID 22 (V): ----- 0.018 ----- ----- ----- ----- RESID 23 (Y): ----- 0.156 ----- ----- ----- ----- RESID 24 (Y): ----- -0.017 ----- ----- ----- ----- RESID 25 (F): ----- 0.256 ----- ----- ----- ----- RESID 26 (N): ----- -1.125 ----- ----- ----- -0.020 RESID 27 (H): ----- -0.653 ----- ----- ----- ----- RESID 28 (I): ----- -0.405 ----- ----- ----- ----- RESID 29 (T): ----- -0.333 ----- ----- ----- -0.469 RESID 30 (N): ----- -0.229 ----- ----- ----- ----- RESID 31 (A): ----- -0.261 ----- ----- ----- ----- RESID 32 (S): ----- 1.014 ----- ----- ----- -0.546 RESID 33 (Q): ----- -0.243 ----- ----- ----- ----- RESID 34 (W): ----- 0.129 ----- ----- ----- ----- RESID 35 (E): ----- -0.214 ----- ----- ----- ----- RESID 36 (R): ----- -1.898 ----- ----- ----- ----- RESID 37 (P): ----- -0.455 ----- ----- ----- ----- RESID 38 (S): ----- -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: 0.512 ppm Count: 33 Average Difference: 0.181 +/- 0.486 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 4 Average Difference: 0.352 +/- 0.232 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.610 4.610 4.653 -0.043 RESID 9 (P): HA 4.158 4.158 4.256 -0.098 RESID 11 (W): HA 5.095 5.095 4.789 0.306 RESID 11 (W): H 7.151 7.151 7.803 -0.652 RESID 12 (E): HA 4.641 4.641 4.780 -0.139 RESID 13 (K): HA 4.318 4.318 4.379 -0.061 RESID 14 (R): HA 4.104 4.104 4.414 -0.310 RESID 15 (M): HA 4.674 4.674 4.714 -0.040 RESID 16 (S): HA 4.856 4.856 4.664 0.192 RESID 17 (R): HA 4.002 4.002 4.182 -0.180 RESID 18 (S): HA 4.526 4.526 4.365 0.161 RESID 19 (S): HA 4.163 4.163 4.633 -0.470 RESID 21 (R): HA 4.229 4.229 4.726 -0.497 RESID 22 (V): HA 4.461 4.461 4.484 -0.023 RESID 23 (Y): HA 4.661 4.661 4.888 -0.227 RESID 24 (Y): HA 5.082 5.082 4.882 0.200 RESID 25 (F): HA 5.386 5.386 4.942 0.444 RESID 26 (N): HA 4.167 4.167 5.010 -0.843 RESID 26 (N): H 7.910 7.910 8.049 -0.139 RESID 27 (H): HA 3.854 3.854 4.476 -0.622 RESID 28 (I): HA 3.603 3.603 3.921 -0.318 RESID 29 (T): HA 3.859 3.859 4.198 -0.339 RESID 29 (T): H 7.179 7.179 8.439 -1.260 RESID 30 (N): HA 3.910 3.910 4.118 -0.208 RESID 31 (A): HA 4.181 4.181 4.530 -0.349 RESID 32 (S): HA 5.762 5.762 4.889 0.873 RESID 32 (S): H 8.063 8.063 8.632 -0.569 RESID 33 (Q): HA 4.667 4.667 4.875 -0.208 RESID 34 (W): HA 4.664 4.664 4.607 0.057 RESID 35 (E): HA 4.125 4.125 4.430 -0.305 RESID 36 (R): HA 2.466 2.466 4.111 -1.645 RESID 37 (P): HA 3.666 3.666 4.084 -0.418 RESID 38 (S): HA 4.098 4.098 4.547 -0.449 N HA C CA CB H RESID 9 (P): ----- -0.098 ----- ----- ----- ----- RESID 11 (W): ----- 0.306 ----- ----- ----- -0.652 RESID 12 (E): ----- -0.139 ----- ----- ----- ----- RESID 13 (K): ----- -0.061 ----- ----- ----- ----- RESID 14 (R): ----- -0.310 ----- ----- ----- ----- RESID 15 (M): ----- -0.040 ----- ----- ----- ----- RESID 16 (S): ----- 0.192 ----- ----- ----- ----- RESID 17 (R): ----- -0.180 ----- ----- ----- ----- RESID 18 (S): ----- 0.161 ----- ----- ----- ----- RESID 19 (S): ----- -0.470 ----- ----- ----- ----- RESID 21 (R): ----- -0.497 ----- ----- ----- ----- RESID 22 (V): ----- -0.023 ----- ----- ----- ----- RESID 23 (Y): ----- -0.227 ----- ----- ----- ----- RESID 24 (Y): ----- 0.200 ----- ----- ----- ----- RESID 25 (F): ----- 0.444 ----- ----- ----- ----- RESID 26 (N): ----- -0.843 ----- ----- ----- -0.139 RESID 27 (H): ----- -0.622 ----- ----- ----- ----- RESID 28 (I): ----- -0.318 ----- ----- ----- ----- RESID 29 (T): ----- -0.339 ----- ----- ----- -1.260 RESID 30 (N): ----- -0.208 ----- ----- ----- ----- RESID 31 (A): ----- -0.349 ----- ----- ----- ----- RESID 32 (S): ----- 0.873 ----- ----- ----- -0.569 RESID 33 (Q): ----- -0.208 ----- ----- ----- ----- RESID 34 (W): ----- 0.057 ----- ----- ----- ----- RESID 35 (E): ----- -0.305 ----- ----- ----- ----- RESID 36 (R): ----- -1.645 ----- ----- ----- ----- RESID 37 (P): ----- -0.418 ----- ----- ----- ----- RESID 38 (S): ----- -0.449 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 33 Average Difference: 0.171 +/- 0.428 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: 0.767 ppm Count: 4 Average Difference: 0.655 +/- 0.462 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.610 4.610 4.717 -0.107 RESID 9 (P): HA 4.158 4.158 4.277 -0.119 RESID 11 (W): HA 5.095 5.095 4.688 0.407 RESID 11 (W): H 7.151 7.151 7.614 -0.463 RESID 12 (E): HA 4.641 4.641 4.615 0.026 RESID 13 (K): HA 4.318 4.318 4.521 -0.203 RESID 14 (R): HA 4.104 4.104 4.433 -0.329 RESID 15 (M): HA 4.674 4.674 4.823 -0.149 RESID 16 (S): HA 4.856 4.856 4.452 0.404 RESID 17 (R): HA 4.002 4.002 4.146 -0.144 RESID 18 (S): HA 4.526 4.526 4.499 0.027 RESID 19 (S): HA 4.163 4.163 4.552 -0.389 RESID 21 (R): HA 4.229 4.229 4.641 -0.412 RESID 22 (V): HA 4.461 4.461 4.201 0.260 RESID 23 (Y): HA 4.661 4.661 4.476 0.184 RESID 24 (Y): HA 5.082 5.082 5.323 -0.241 RESID 25 (F): HA 5.386 5.386 4.836 0.550 RESID 26 (N): HA 4.167 4.167 4.934 -0.767 RESID 26 (N): H 7.910 7.910 8.104 -0.194 RESID 27 (H): HA 3.854 3.854 4.538 -0.684 RESID 28 (I): HA 3.603 3.603 4.176 -0.573 RESID 29 (T): HA 3.859 3.859 4.177 -0.318 RESID 29 (T): H 7.179 7.179 8.289 -1.110 RESID 30 (N): HA 3.910 3.910 4.170 -0.260 RESID 31 (A): HA 4.181 4.181 4.681 -0.500 RESID 32 (S): HA 5.762 5.762 4.972 0.790 RESID 32 (S): H 8.063 8.063 8.783 -0.720 RESID 33 (Q): HA 4.667 4.667 5.039 -0.372 RESID 34 (W): HA 4.664 4.664 4.567 0.097 RESID 35 (E): HA 4.125 4.125 4.396 -0.271 RESID 36 (R): HA 2.466 2.466 4.402 -1.936 RESID 37 (P): HA 3.666 3.666 4.099 -0.433 RESID 38 (S): HA 4.098 4.098 4.463 -0.365 N HA C CA CB H RESID 9 (P): ----- -0.119 ----- ----- ----- ----- RESID 11 (W): ----- 0.407 ----- ----- ----- -0.463 RESID 12 (E): ----- 0.026 ----- ----- ----- ----- RESID 13 (K): ----- -0.203 ----- ----- ----- ----- RESID 14 (R): ----- -0.329 ----- ----- ----- ----- RESID 15 (M): ----- -0.149 ----- ----- ----- ----- RESID 16 (S): ----- 0.404 ----- ----- ----- ----- RESID 17 (R): ----- -0.144 ----- ----- ----- ----- RESID 18 (S): ----- 0.027 ----- ----- ----- ----- RESID 19 (S): ----- -0.389 ----- ----- ----- ----- RESID 21 (R): ----- -0.412 ----- ----- ----- ----- RESID 22 (V): ----- 0.260 ----- ----- ----- ----- RESID 23 (Y): ----- 0.184 ----- ----- ----- ----- RESID 24 (Y): ----- -0.241 ----- ----- ----- ----- RESID 25 (F): ----- 0.550 ----- ----- ----- ----- RESID 26 (N): ----- -0.767 ----- ----- ----- -0.194 RESID 27 (H): ----- -0.684 ----- ----- ----- ----- RESID 28 (I): ----- -0.573 ----- ----- ----- ----- RESID 29 (T): ----- -0.318 ----- ----- ----- -1.110 RESID 30 (N): ----- -0.260 ----- ----- ----- ----- RESID 31 (A): ----- -0.500 ----- ----- ----- ----- RESID 32 (S): ----- 0.790 ----- ----- ----- -0.720 RESID 33 (Q): ----- -0.372 ----- ----- ----- ----- RESID 34 (W): ----- 0.097 ----- ----- ----- ----- RESID 35 (E): ----- -0.271 ----- ----- ----- ----- RESID 36 (R): ----- -1.936 ----- ----- ----- ----- RESID 37 (P): ----- -0.433 ----- ----- ----- ----- RESID 38 (S): ----- -0.365 ----- ----- ----- ----- 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: 33 Average Difference: 0.181 +/- 0.481 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: 0.707 ppm Count: 4 Average Difference: 0.621 +/- 0.390 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.610 4.610 4.392 0.218 RESID 9 (P): HA 4.158 4.158 4.302 -0.144 RESID 11 (W): HA 5.095 5.095 4.854 0.241 RESID 11 (W): H 7.151 7.151 8.374 -1.223 RESID 12 (E): HA 4.641 4.641 4.777 -0.136 RESID 13 (K): HA 4.318 4.318 4.494 -0.176 RESID 14 (R): HA 4.104 4.104 4.526 -0.422 RESID 15 (M): HA 4.674 4.674 5.003 -0.329 RESID 16 (S): HA 4.856 4.856 4.723 0.133 RESID 17 (R): HA 4.002 4.002 4.096 -0.094 RESID 18 (S): HA 4.526 4.526 4.434 0.092 RESID 19 (S): HA 4.163 4.163 4.509 -0.346 RESID 21 (R): HA 4.229 4.229 4.675 -0.446 RESID 22 (V): HA 4.461 4.461 4.427 0.034 RESID 23 (Y): HA 4.661 4.661 4.660 0.001 RESID 24 (Y): HA 5.082 5.082 4.991 0.091 RESID 25 (F): HA 5.386 5.386 4.784 0.602 RESID 26 (N): HA 4.167 4.167 4.827 -0.660 RESID 26 (N): H 7.910 7.910 7.961 -0.051 RESID 27 (H): HA 3.854 3.854 4.631 -0.777 RESID 28 (I): HA 3.603 3.603 4.109 -0.506 RESID 29 (T): HA 3.859 3.859 4.222 -0.363 RESID 29 (T): H 7.179 7.179 8.496 -1.317 RESID 30 (N): HA 3.910 3.910 4.212 -0.302 RESID 31 (A): HA 4.181 4.181 4.661 -0.480 RESID 32 (S): HA 5.762 5.762 4.728 1.034 RESID 32 (S): H 8.063 8.063 8.774 -0.711 RESID 33 (Q): HA 4.667 4.667 4.866 -0.199 RESID 34 (W): HA 4.664 4.664 4.546 0.118 RESID 35 (E): HA 4.125 4.125 4.402 -0.277 RESID 36 (R): HA 2.466 2.466 4.777 -2.311 RESID 37 (P): HA 3.666 3.666 4.187 -0.521 RESID 38 (S): HA 4.098 4.098 4.423 -0.325 N HA C CA CB H RESID 9 (P): ----- -0.144 ----- ----- ----- ----- RESID 11 (W): ----- 0.241 ----- ----- ----- -1.223 RESID 12 (E): ----- -0.136 ----- ----- ----- ----- RESID 13 (K): ----- -0.176 ----- ----- ----- ----- RESID 14 (R): ----- -0.422 ----- ----- ----- ----- RESID 15 (M): ----- -0.329 ----- ----- ----- ----- RESID 16 (S): ----- 0.133 ----- ----- ----- ----- RESID 17 (R): ----- -0.094 ----- ----- ----- ----- RESID 18 (S): ----- 0.092 ----- ----- ----- ----- RESID 19 (S): ----- -0.346 ----- ----- ----- ----- RESID 21 (R): ----- -0.446 ----- ----- ----- ----- RESID 22 (V): ----- 0.034 ----- ----- ----- ----- RESID 23 (Y): ----- 0.001 ----- ----- ----- ----- RESID 24 (Y): ----- 0.091 ----- ----- ----- ----- RESID 25 (F): ----- 0.602 ----- ----- ----- ----- RESID 26 (N): ----- -0.660 ----- ----- ----- -0.051 RESID 27 (H): ----- -0.777 ----- ----- ----- ----- RESID 28 (I): ----- -0.506 ----- ----- ----- ----- RESID 29 (T): ----- -0.363 ----- ----- ----- -1.317 RESID 30 (N): ----- -0.302 ----- ----- ----- ----- RESID 31 (A): ----- -0.480 ----- ----- ----- ----- RESID 32 (S): ----- 1.034 ----- ----- ----- -0.711 RESID 33 (Q): ----- -0.199 ----- ----- ----- ----- RESID 34 (W): ----- 0.118 ----- ----- ----- ----- RESID 35 (E): ----- -0.277 ----- ----- ----- ----- RESID 36 (R): ----- -2.311 ----- ----- ----- ----- RESID 37 (P): ----- -0.521 ----- ----- ----- ----- RESID 38 (S): ----- -0.325 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.562 ppm Count: 33 Average Difference: 0.198 +/- 0.534 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: 0.967 ppm Count: 4 Average Difference: 0.826 +/- 0.581 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.610 4.610 4.730 -0.120 RESID 9 (P): HA 4.158 4.158 4.255 -0.097 RESID 11 (W): HA 5.095 5.095 4.740 0.355 RESID 11 (W): H 7.151 7.151 7.748 -0.597 RESID 12 (E): HA 4.641 4.641 4.727 -0.086 RESID 13 (K): HA 4.318 4.318 4.340 -0.022 RESID 14 (R): HA 4.104 4.104 4.472 -0.368 RESID 15 (M): HA 4.674 4.674 4.836 -0.162 RESID 16 (S): HA 4.856 4.856 4.740 0.116 RESID 17 (R): HA 4.002 4.002 4.137 -0.135 RESID 18 (S): HA 4.526 4.526 4.487 0.039 RESID 19 (S): HA 4.163 4.163 4.594 -0.431 RESID 21 (R): HA 4.229 4.229 4.769 -0.540 RESID 22 (V): HA 4.461 4.461 4.396 0.065 RESID 23 (Y): HA 4.661 4.661 4.700 -0.039 RESID 24 (Y): HA 5.082 5.082 5.009 0.073 RESID 25 (F): HA 5.386 5.386 4.887 0.499 RESID 26 (N): HA 4.167 4.167 4.768 -0.601 RESID 26 (N): H 7.910 7.910 8.161 -0.251 RESID 27 (H): HA 3.854 3.854 4.370 -0.516 RESID 28 (I): HA 3.603 3.603 4.129 -0.526 RESID 29 (T): HA 3.859 3.859 4.244 -0.385 RESID 29 (T): H 7.179 7.179 8.549 -1.370 RESID 30 (N): HA 3.910 3.910 4.071 -0.161 RESID 31 (A): HA 4.181 4.181 4.525 -0.344 RESID 32 (S): HA 5.762 5.762 4.948 0.814 RESID 32 (S): H 8.063 8.063 8.678 -0.615 RESID 33 (Q): HA 4.667 4.667 5.010 -0.343 RESID 34 (W): HA 4.664 4.664 4.586 0.078 RESID 35 (E): HA 4.125 4.125 4.505 -0.380 RESID 36 (R): HA 2.466 2.466 4.408 -1.942 RESID 37 (P): HA 3.666 3.666 4.078 -0.412 RESID 38 (S): HA 4.098 4.098 4.320 -0.222 N HA C CA CB H RESID 9 (P): ----- -0.097 ----- ----- ----- ----- RESID 11 (W): ----- 0.355 ----- ----- ----- -0.597 RESID 12 (E): ----- -0.086 ----- ----- ----- ----- RESID 13 (K): ----- -0.022 ----- ----- ----- ----- RESID 14 (R): ----- -0.368 ----- ----- ----- ----- RESID 15 (M): ----- -0.162 ----- ----- ----- ----- RESID 16 (S): ----- 0.116 ----- ----- ----- ----- RESID 17 (R): ----- -0.135 ----- ----- ----- ----- RESID 18 (S): ----- 0.039 ----- ----- ----- ----- RESID 19 (S): ----- -0.431 ----- ----- ----- ----- RESID 21 (R): ----- -0.540 ----- ----- ----- ----- RESID 22 (V): ----- 0.065 ----- ----- ----- ----- RESID 23 (Y): ----- -0.039 ----- ----- ----- ----- RESID 24 (Y): ----- 0.073 ----- ----- ----- ----- RESID 25 (F): ----- 0.499 ----- ----- ----- ----- RESID 26 (N): ----- -0.601 ----- ----- ----- -0.251 RESID 27 (H): ----- -0.516 ----- ----- ----- ----- RESID 28 (I): ----- -0.526 ----- ----- ----- ----- RESID 29 (T): ----- -0.385 ----- ----- ----- -1.370 RESID 30 (N): ----- -0.161 ----- ----- ----- ----- RESID 31 (A): ----- -0.344 ----- ----- ----- ----- RESID 32 (S): ----- 0.814 ----- ----- ----- -0.615 RESID 33 (Q): ----- -0.343 ----- ----- ----- ----- RESID 34 (W): ----- 0.078 ----- ----- ----- ----- RESID 35 (E): ----- -0.380 ----- ----- ----- ----- RESID 36 (R): ----- -1.942 ----- ----- ----- ----- RESID 37 (P): ----- -0.412 ----- ----- ----- ----- RESID 38 (S): ----- -0.222 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 33 Average Difference: 0.186 +/- 0.451 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: 0.818 ppm Count: 4 Average Difference: 0.708 +/- 0.472 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.610 4.610 4.841 -0.231 RESID 9 (P): HA 4.158 4.158 4.308 -0.150 RESID 11 (W): HA 5.095 5.095 5.380 -0.285 RESID 11 (W): H 7.151 7.151 8.244 -1.093 RESID 12 (E): HA 4.641 4.641 4.799 -0.158 RESID 13 (K): HA 4.318 4.318 4.656 -0.338 RESID 14 (R): HA 4.104 4.104 4.375 -0.271 RESID 15 (M): HA 4.674 4.674 4.989 -0.315 RESID 16 (S): HA 4.856 4.856 4.649 0.207 RESID 17 (R): HA 4.002 4.002 4.147 -0.145 RESID 18 (S): HA 4.526 4.526 4.358 0.168 RESID 19 (S): HA 4.163 4.163 4.613 -0.450 RESID 21 (R): HA 4.229 4.229 4.672 -0.443 RESID 22 (V): HA 4.461 4.461 4.649 -0.188 RESID 23 (Y): HA 4.661 4.661 4.550 0.111 RESID 24 (Y): HA 5.082 5.082 4.925 0.157 RESID 25 (F): HA 5.386 5.386 4.933 0.453 RESID 26 (N): HA 4.167 4.167 4.541 -0.374 RESID 26 (N): H 7.910 7.910 8.190 -0.280 RESID 27 (H): HA 3.854 3.854 4.281 -0.427 RESID 28 (I): HA 3.603 3.603 4.075 -0.472 RESID 29 (T): HA 3.859 3.859 4.141 -0.282 RESID 29 (T): H 7.179 7.179 7.721 -0.542 RESID 30 (N): HA 3.910 3.910 4.227 -0.317 RESID 31 (A): HA 4.181 4.181 4.561 -0.380 RESID 32 (S): HA 5.762 5.762 4.952 0.810 RESID 32 (S): H 8.063 8.063 8.501 -0.438 RESID 33 (Q): HA 4.667 4.667 4.953 -0.286 RESID 34 (W): HA 4.664 4.664 4.604 0.060 RESID 35 (E): HA 4.125 4.125 4.646 -0.521 RESID 36 (R): HA 2.466 2.466 4.283 -1.817 RESID 37 (P): HA 3.666 3.666 4.129 -0.463 RESID 38 (S): HA 4.098 4.098 4.464 -0.366 N HA C CA CB H RESID 9 (P): ----- -0.150 ----- ----- ----- ----- RESID 11 (W): ----- -0.285 ----- ----- ----- -1.093 RESID 12 (E): ----- -0.158 ----- ----- ----- ----- RESID 13 (K): ----- -0.338 ----- ----- ----- ----- RESID 14 (R): ----- -0.271 ----- ----- ----- ----- RESID 15 (M): ----- -0.315 ----- ----- ----- ----- RESID 16 (S): ----- 0.207 ----- ----- ----- ----- RESID 17 (R): ----- -0.145 ----- ----- ----- ----- RESID 18 (S): ----- 0.168 ----- ----- ----- ----- RESID 19 (S): ----- -0.450 ----- ----- ----- ----- RESID 21 (R): ----- -0.443 ----- ----- ----- ----- RESID 22 (V): ----- -0.188 ----- ----- ----- ----- RESID 23 (Y): ----- 0.111 ----- ----- ----- ----- RESID 24 (Y): ----- 0.157 ----- ----- ----- ----- RESID 25 (F): ----- 0.453 ----- ----- ----- ----- RESID 26 (N): ----- -0.374 ----- ----- ----- -0.280 RESID 27 (H): ----- -0.427 ----- ----- ----- ----- RESID 28 (I): ----- -0.472 ----- ----- ----- ----- RESID 29 (T): ----- -0.282 ----- ----- ----- -0.542 RESID 30 (N): ----- -0.317 ----- ----- ----- ----- RESID 31 (A): ----- -0.380 ----- ----- ----- ----- RESID 32 (S): ----- 0.810 ----- ----- ----- -0.438 RESID 33 (Q): ----- -0.286 ----- ----- ----- ----- RESID 34 (W): ----- 0.060 ----- ----- ----- ----- RESID 35 (E): ----- -0.521 ----- ----- ----- ----- RESID 36 (R): ----- -1.817 ----- ----- ----- ----- RESID 37 (P): ----- -0.463 ----- ----- ----- ----- RESID 38 (S): ----- -0.366 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 33 Average Difference: 0.224 +/- 0.432 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: 0.663 ppm Count: 4 Average Difference: 0.588 +/- 0.353 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.610 4.610 4.459 0.151 RESID 9 (P): HA 4.158 4.158 4.345 -0.187 RESID 11 (W): HA 5.095 5.095 4.843 0.252 RESID 11 (W): H 7.151 7.151 8.020 -0.869 RESID 12 (E): HA 4.641 4.641 4.810 -0.169 RESID 13 (K): HA 4.318 4.318 4.341 -0.023 RESID 14 (R): HA 4.104 4.104 4.347 -0.243 RESID 15 (M): HA 4.674 4.674 4.658 0.016 RESID 16 (S): HA 4.856 4.856 4.650 0.206 RESID 17 (R): HA 4.002 4.002 4.172 -0.170 RESID 18 (S): HA 4.526 4.526 4.502 0.024 RESID 19 (S): HA 4.163 4.163 4.562 -0.399 RESID 21 (R): HA 4.229 4.229 4.725 -0.496 RESID 22 (V): HA 4.461 4.461 4.242 0.219 RESID 23 (Y): HA 4.661 4.661 4.806 -0.145 RESID 24 (Y): HA 5.082 5.082 4.891 0.191 RESID 25 (F): HA 5.386 5.386 4.920 0.466 RESID 26 (N): HA 4.167 4.167 4.851 -0.684 RESID 26 (N): H 7.910 7.910 7.874 0.036 RESID 27 (H): HA 3.854 3.854 4.560 -0.706 RESID 28 (I): HA 3.603 3.603 4.203 -0.600 RESID 29 (T): HA 3.859 3.859 4.141 -0.282 RESID 29 (T): H 7.179 7.179 7.764 -0.585 RESID 30 (N): HA 3.910 3.910 4.199 -0.289 RESID 31 (A): HA 4.181 4.181 4.558 -0.377 RESID 32 (S): HA 5.762 5.762 4.876 0.886 RESID 32 (S): H 8.063 8.063 8.792 -0.729 RESID 33 (Q): HA 4.667 4.667 5.100 -0.433 RESID 34 (W): HA 4.664 4.664 4.736 -0.072 RESID 35 (E): HA 4.125 4.125 4.312 -0.187 RESID 36 (R): HA 2.466 2.466 4.282 -1.816 RESID 37 (P): HA 3.666 3.666 4.103 -0.437 RESID 38 (S): HA 4.098 4.098 4.537 -0.439 N HA C CA CB H RESID 9 (P): ----- -0.187 ----- ----- ----- ----- RESID 11 (W): ----- 0.252 ----- ----- ----- -0.869 RESID 12 (E): ----- -0.169 ----- ----- ----- ----- RESID 13 (K): ----- -0.023 ----- ----- ----- ----- RESID 14 (R): ----- -0.243 ----- ----- ----- ----- RESID 15 (M): ----- 0.016 ----- ----- ----- ----- RESID 16 (S): ----- 0.206 ----- ----- ----- ----- RESID 17 (R): ----- -0.170 ----- ----- ----- ----- RESID 18 (S): ----- 0.024 ----- ----- ----- ----- RESID 19 (S): ----- -0.399 ----- ----- ----- ----- RESID 21 (R): ----- -0.496 ----- ----- ----- ----- RESID 22 (V): ----- 0.219 ----- ----- ----- ----- RESID 23 (Y): ----- -0.145 ----- ----- ----- ----- RESID 24 (Y): ----- 0.191 ----- ----- ----- ----- RESID 25 (F): ----- 0.466 ----- ----- ----- ----- RESID 26 (N): ----- -0.684 ----- ----- ----- 0.036 RESID 27 (H): ----- -0.706 ----- ----- ----- ----- RESID 28 (I): ----- -0.600 ----- ----- ----- ----- RESID 29 (T): ----- -0.282 ----- ----- ----- -0.585 RESID 30 (N): ----- -0.289 ----- ----- ----- ----- RESID 31 (A): ----- -0.377 ----- ----- ----- ----- RESID 32 (S): ----- 0.886 ----- ----- ----- -0.729 RESID 33 (Q): ----- -0.433 ----- ----- ----- ----- RESID 34 (W): ----- -0.072 ----- ----- ----- ----- RESID 35 (E): ----- -0.187 ----- ----- ----- ----- RESID 36 (R): ----- -1.816 ----- ----- ----- ----- RESID 37 (P): ----- -0.437 ----- ----- ----- ----- RESID 38 (S): ----- -0.439 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 33 Average Difference: 0.190 +/- 0.469 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 4 Average Difference: 0.537 +/- 0.399 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.610 4.610 4.721 -0.111 RESID 9 (P): HA 4.158 4.158 4.264 -0.106 RESID 11 (W): HA 5.095 5.095 4.819 0.276 RESID 11 (W): H 7.151 7.151 8.277 -1.126 RESID 12 (E): HA 4.641 4.641 4.699 -0.058 RESID 13 (K): HA 4.318 4.318 4.584 -0.266 RESID 14 (R): HA 4.104 4.104 4.352 -0.248 RESID 15 (M): HA 4.674 4.674 4.787 -0.113 RESID 16 (S): HA 4.856 4.856 4.552 0.304 RESID 17 (R): HA 4.002 4.002 4.131 -0.129 RESID 18 (S): HA 4.526 4.526 4.443 0.083 RESID 19 (S): HA 4.163 4.163 4.574 -0.411 RESID 21 (R): HA 4.229 4.229 4.690 -0.461 RESID 22 (V): HA 4.461 4.461 4.159 0.302 RESID 23 (Y): HA 4.661 4.661 4.438 0.223 RESID 24 (Y): HA 5.082 5.082 4.743 0.339 RESID 25 (F): HA 5.386 5.386 4.956 0.430 RESID 26 (N): HA 4.167 4.167 4.608 -0.441 RESID 26 (N): H 7.910 7.910 7.845 0.065 RESID 27 (H): HA 3.854 3.854 4.432 -0.578 RESID 28 (I): HA 3.603 3.603 3.911 -0.308 RESID 29 (T): HA 3.859 3.859 4.084 -0.225 RESID 29 (T): H 7.179 7.179 7.294 -0.115 RESID 30 (N): HA 3.910 3.910 4.222 -0.312 RESID 31 (A): HA 4.181 4.181 4.659 -0.478 RESID 32 (S): HA 5.762 5.762 5.295 0.467 RESID 32 (S): H 8.063 8.063 8.680 -0.617 RESID 33 (Q): HA 4.667 4.667 5.070 -0.403 RESID 34 (W): HA 4.664 4.664 4.545 0.119 RESID 35 (E): HA 4.125 4.125 4.363 -0.238 RESID 36 (R): HA 2.466 2.466 4.491 -2.025 RESID 37 (P): HA 3.666 3.666 4.139 -0.473 RESID 38 (S): HA 4.098 4.098 4.467 -0.369 N HA C CA CB H RESID 9 (P): ----- -0.106 ----- ----- ----- ----- RESID 11 (W): ----- 0.276 ----- ----- ----- -1.126 RESID 12 (E): ----- -0.058 ----- ----- ----- ----- RESID 13 (K): ----- -0.266 ----- ----- ----- ----- RESID 14 (R): ----- -0.248 ----- ----- ----- ----- RESID 15 (M): ----- -0.113 ----- ----- ----- ----- RESID 16 (S): ----- 0.304 ----- ----- ----- ----- RESID 17 (R): ----- -0.129 ----- ----- ----- ----- RESID 18 (S): ----- 0.083 ----- ----- ----- ----- RESID 19 (S): ----- -0.411 ----- ----- ----- ----- RESID 21 (R): ----- -0.461 ----- ----- ----- ----- RESID 22 (V): ----- 0.302 ----- ----- ----- ----- RESID 23 (Y): ----- 0.223 ----- ----- ----- ----- RESID 24 (Y): ----- 0.339 ----- ----- ----- ----- RESID 25 (F): ----- 0.430 ----- ----- ----- ----- RESID 26 (N): ----- -0.441 ----- ----- ----- 0.065 RESID 27 (H): ----- -0.578 ----- ----- ----- ----- RESID 28 (I): ----- -0.308 ----- ----- ----- ----- RESID 29 (T): ----- -0.225 ----- ----- ----- -0.115 RESID 30 (N): ----- -0.312 ----- ----- ----- ----- RESID 31 (A): ----- -0.478 ----- ----- ----- ----- RESID 32 (S): ----- 0.467 ----- ----- ----- -0.617 RESID 33 (Q): ----- -0.403 ----- ----- ----- ----- RESID 34 (W): ----- 0.119 ----- ----- ----- ----- RESID 35 (E): ----- -0.238 ----- ----- ----- ----- RESID 36 (R): ----- -2.025 ----- ----- ----- ----- RESID 37 (P): ----- -0.473 ----- ----- ----- ----- RESID 38 (S): ----- -0.369 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.486 ppm Count: 33 Average Difference: 0.178 +/- 0.459 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: 0.645 ppm Count: 4 Average Difference: 0.448 +/- 0.536 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.610 4.610 4.744 -0.134 RESID 9 (P): HA 4.158 4.158 4.271 -0.113 RESID 11 (W): HA 5.095 5.095 4.851 0.244 RESID 11 (W): H 7.151 7.151 7.676 -0.525 RESID 12 (E): HA 4.641 4.641 4.685 -0.044 RESID 13 (K): HA 4.318 4.318 4.318 0.000 RESID 14 (R): HA 4.104 4.104 4.479 -0.375 RESID 15 (M): HA 4.674 4.674 4.400 0.274 RESID 16 (S): HA 4.856 4.856 4.646 0.210 RESID 17 (R): HA 4.002 4.002 4.136 -0.134 RESID 18 (S): HA 4.526 4.526 4.382 0.144 RESID 19 (S): HA 4.163 4.163 4.575 -0.412 RESID 21 (R): HA 4.229 4.229 4.583 -0.354 RESID 22 (V): HA 4.461 4.461 4.381 0.080 RESID 23 (Y): HA 4.661 4.661 4.768 -0.107 RESID 24 (Y): HA 5.082 5.082 5.145 -0.063 RESID 25 (F): HA 5.386 5.386 5.113 0.273 RESID 26 (N): HA 4.167 4.167 4.774 -0.607 RESID 26 (N): H 7.910 7.910 8.072 -0.163 RESID 27 (H): HA 3.854 3.854 4.576 -0.722 RESID 28 (I): HA 3.603 3.603 4.117 -0.514 RESID 29 (T): HA 3.859 3.859 4.114 -0.255 RESID 29 (T): H 7.179 7.179 8.660 -1.481 RESID 30 (N): HA 3.910 3.910 4.195 -0.285 RESID 31 (A): HA 4.181 4.181 4.671 -0.490 RESID 32 (S): HA 5.762 5.762 5.297 0.465 RESID 32 (S): H 8.063 8.063 8.614 -0.551 RESID 33 (Q): HA 4.667 4.667 4.939 -0.272 RESID 34 (W): HA 4.664 4.664 4.582 0.082 RESID 35 (E): HA 4.125 4.125 4.434 -0.309 RESID 36 (R): HA 2.466 2.466 4.305 -1.839 RESID 37 (P): HA 3.666 3.666 4.098 -0.432 RESID 38 (S): HA 4.098 4.098 4.484 -0.386 N HA C CA CB H RESID 9 (P): ----- -0.113 ----- ----- ----- ----- RESID 11 (W): ----- 0.244 ----- ----- ----- -0.525 RESID 12 (E): ----- -0.044 ----- ----- ----- ----- RESID 13 (K): ----- 0.000 ----- ----- ----- ----- RESID 14 (R): ----- -0.375 ----- ----- ----- ----- RESID 15 (M): ----- 0.274 ----- ----- ----- ----- RESID 16 (S): ----- 0.210 ----- ----- ----- ----- RESID 17 (R): ----- -0.134 ----- ----- ----- ----- RESID 18 (S): ----- 0.144 ----- ----- ----- ----- RESID 19 (S): ----- -0.412 ----- ----- ----- ----- RESID 21 (R): ----- -0.354 ----- ----- ----- ----- RESID 22 (V): ----- 0.080 ----- ----- ----- ----- RESID 23 (Y): ----- -0.107 ----- ----- ----- ----- RESID 24 (Y): ----- -0.063 ----- ----- ----- ----- RESID 25 (F): ----- 0.273 ----- ----- ----- ----- RESID 26 (N): ----- -0.607 ----- ----- ----- -0.163 RESID 27 (H): ----- -0.722 ----- ----- ----- ----- RESID 28 (I): ----- -0.514 ----- ----- ----- ----- RESID 29 (T): ----- -0.255 ----- ----- ----- -1.481 RESID 30 (N): ----- -0.285 ----- ----- ----- ----- RESID 31 (A): ----- -0.490 ----- ----- ----- ----- RESID 32 (S): ----- 0.465 ----- ----- ----- -0.551 RESID 33 (Q): ----- -0.272 ----- ----- ----- ----- RESID 34 (W): ----- 0.082 ----- ----- ----- ----- RESID 35 (E): ----- -0.309 ----- ----- ----- ----- RESID 36 (R): ----- -1.839 ----- ----- ----- ----- RESID 37 (P): ----- -0.432 ----- ----- ----- ----- RESID 38 (S): ----- -0.386 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 33 Average Difference: 0.191 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.836 ppm Count: 4 Average Difference: 0.680 +/- 0.563 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.610 4.610 4.867 -0.257 RESID 9 (P): HA 4.158 4.158 4.268 -0.110 RESID 11 (W): HA 5.095 5.095 4.851 0.244 RESID 11 (W): H 7.151 7.151 8.409 -1.258 RESID 12 (E): HA 4.641 4.641 4.685 -0.044 RESID 13 (K): HA 4.318 4.318 4.391 -0.073 RESID 14 (R): HA 4.104 4.104 4.425 -0.321 RESID 15 (M): HA 4.674 4.674 4.599 0.075 RESID 16 (S): HA 4.856 4.856 4.762 0.094 RESID 17 (R): HA 4.002 4.002 4.172 -0.170 RESID 18 (S): HA 4.526 4.526 4.373 0.153 RESID 19 (S): HA 4.163 4.163 4.587 -0.424 RESID 21 (R): HA 4.229 4.229 4.605 -0.376 RESID 22 (V): HA 4.461 4.461 4.880 -0.419 RESID 23 (Y): HA 4.661 4.661 4.597 0.064 RESID 24 (Y): HA 5.082 5.082 5.461 -0.379 RESID 25 (F): HA 5.386 5.386 5.096 0.290 RESID 26 (N): HA 4.167 4.167 4.910 -0.743 RESID 26 (N): H 7.910 7.910 8.487 -0.577 RESID 27 (H): HA 3.854 3.854 4.479 -0.625 RESID 28 (I): HA 3.603 3.603 3.932 -0.329 RESID 29 (T): HA 3.859 3.859 4.094 -0.235 RESID 29 (T): H 7.179 7.179 7.177 0.002 RESID 30 (N): HA 3.910 3.910 4.185 -0.275 RESID 31 (A): HA 4.181 4.181 4.680 -0.499 RESID 32 (S): HA 5.762 5.762 4.977 0.785 RESID 32 (S): H 8.063 8.063 8.511 -0.448 RESID 33 (Q): HA 4.667 4.667 4.967 -0.300 RESID 34 (W): HA 4.664 4.664 4.546 0.118 RESID 35 (E): HA 4.125 4.125 4.480 -0.355 RESID 36 (R): HA 2.466 2.466 4.432 -1.966 RESID 37 (P): HA 3.666 3.666 4.140 -0.474 RESID 38 (S): HA 4.098 4.098 4.630 -0.532 N HA C CA CB H RESID 9 (P): ----- -0.110 ----- ----- ----- ----- RESID 11 (W): ----- 0.244 ----- ----- ----- -1.258 RESID 12 (E): ----- -0.044 ----- ----- ----- ----- RESID 13 (K): ----- -0.073 ----- ----- ----- ----- RESID 14 (R): ----- -0.321 ----- ----- ----- ----- RESID 15 (M): ----- 0.075 ----- ----- ----- ----- RESID 16 (S): ----- 0.094 ----- ----- ----- ----- RESID 17 (R): ----- -0.170 ----- ----- ----- ----- RESID 18 (S): ----- 0.153 ----- ----- ----- ----- RESID 19 (S): ----- -0.424 ----- ----- ----- ----- RESID 21 (R): ----- -0.376 ----- ----- ----- ----- RESID 22 (V): ----- -0.419 ----- ----- ----- ----- RESID 23 (Y): ----- 0.064 ----- ----- ----- ----- RESID 24 (Y): ----- -0.379 ----- ----- ----- ----- RESID 25 (F): ----- 0.290 ----- ----- ----- ----- RESID 26 (N): ----- -0.743 ----- ----- ----- -0.577 RESID 27 (H): ----- -0.625 ----- ----- ----- ----- RESID 28 (I): ----- -0.329 ----- ----- ----- ----- RESID 29 (T): ----- -0.235 ----- ----- ----- 0.002 RESID 30 (N): ----- -0.275 ----- ----- ----- ----- RESID 31 (A): ----- -0.499 ----- ----- ----- ----- RESID 32 (S): ----- 0.785 ----- ----- ----- -0.448 RESID 33 (Q): ----- -0.300 ----- ----- ----- ----- RESID 34 (W): ----- 0.118 ----- ----- ----- ----- RESID 35 (E): ----- -0.355 ----- ----- ----- ----- RESID 36 (R): ----- -1.966 ----- ----- ----- ----- RESID 37 (P): ----- -0.474 ----- ----- ----- ----- RESID 38 (S): ----- -0.532 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.508 ppm Count: 33 Average Difference: 0.231 +/- 0.459 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: 0.727 ppm Count: 4 Average Difference: 0.570 +/- 0.521 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.610 4.610 4.669 -0.059 RESID 9 (P): HA 4.158 4.158 4.188 -0.030 RESID 11 (W): HA 5.095 5.095 4.661 0.434 RESID 11 (W): H 7.151 7.151 7.747 -0.596 RESID 12 (E): HA 4.641 4.641 4.753 -0.112 RESID 13 (K): HA 4.318 4.318 4.637 -0.319 RESID 14 (R): HA 4.104 4.104 4.494 -0.390 RESID 15 (M): HA 4.674 4.674 4.791 -0.117 RESID 16 (S): HA 4.856 4.856 4.641 0.215 RESID 17 (R): HA 4.002 4.002 4.190 -0.188 RESID 18 (S): HA 4.526 4.526 4.396 0.130 RESID 19 (S): HA 4.163 4.163 4.567 -0.404 RESID 21 (R): HA 4.229 4.229 4.709 -0.480 RESID 22 (V): HA 4.461 4.461 4.460 0.001 RESID 23 (Y): HA 4.661 4.661 4.590 0.071 RESID 24 (Y): HA 5.082 5.082 5.355 -0.273 RESID 25 (F): HA 5.386 5.386 4.947 0.439 RESID 26 (N): HA 4.167 4.167 4.915 -0.748 RESID 26 (N): H 7.910 7.910 8.271 -0.361 RESID 27 (H): HA 3.854 3.854 4.502 -0.648 RESID 28 (I): HA 3.603 3.603 4.248 -0.645 RESID 29 (T): HA 3.859 3.859 4.197 -0.338 RESID 29 (T): H 7.179 7.179 8.572 -1.393 RESID 30 (N): HA 3.910 3.910 4.198 -0.288 RESID 31 (A): HA 4.181 4.181 4.586 -0.405 RESID 32 (S): HA 5.762 5.762 5.028 0.734 RESID 32 (S): H 8.063 8.063 8.715 -0.652 RESID 33 (Q): HA 4.667 4.667 4.979 -0.312 RESID 34 (W): HA 4.664 4.664 4.571 0.093 RESID 35 (E): HA 4.125 4.125 4.584 -0.459 RESID 36 (R): HA 2.466 2.466 4.474 -2.008 RESID 37 (P): HA 3.666 3.666 4.074 -0.408 RESID 38 (S): HA 4.098 4.098 4.102 -0.004 N HA C CA CB H RESID 9 (P): ----- -0.030 ----- ----- ----- ----- RESID 11 (W): ----- 0.434 ----- ----- ----- -0.596 RESID 12 (E): ----- -0.112 ----- ----- ----- ----- RESID 13 (K): ----- -0.319 ----- ----- ----- ----- RESID 14 (R): ----- -0.390 ----- ----- ----- ----- RESID 15 (M): ----- -0.117 ----- ----- ----- ----- RESID 16 (S): ----- 0.215 ----- ----- ----- ----- RESID 17 (R): ----- -0.188 ----- ----- ----- ----- RESID 18 (S): ----- 0.130 ----- ----- ----- ----- RESID 19 (S): ----- -0.404 ----- ----- ----- ----- RESID 21 (R): ----- -0.480 ----- ----- ----- ----- RESID 22 (V): ----- 0.001 ----- ----- ----- ----- RESID 23 (Y): ----- 0.071 ----- ----- ----- ----- RESID 24 (Y): ----- -0.273 ----- ----- ----- ----- RESID 25 (F): ----- 0.439 ----- ----- ----- ----- RESID 26 (N): ----- -0.748 ----- ----- ----- -0.361 RESID 27 (H): ----- -0.648 ----- ----- ----- ----- RESID 28 (I): ----- -0.645 ----- ----- ----- ----- RESID 29 (T): ----- -0.338 ----- ----- ----- -1.393 RESID 30 (N): ----- -0.288 ----- ----- ----- ----- RESID 31 (A): ----- -0.405 ----- ----- ----- ----- RESID 32 (S): ----- 0.734 ----- ----- ----- -0.652 RESID 33 (Q): ----- -0.312 ----- ----- ----- ----- RESID 34 (W): ----- 0.093 ----- ----- ----- ----- RESID 35 (E): ----- -0.459 ----- ----- ----- ----- RESID 36 (R): ----- -2.008 ----- ----- ----- ----- RESID 37 (P): ----- -0.408 ----- ----- ----- ----- RESID 38 (S): ----- -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: 0.504 ppm Count: 33 Average Difference: 0.200 +/- 0.470 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: 0.844 ppm Count: 4 Average Difference: 0.751 +/- 0.447 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.610 4.610 4.728 -0.118 RESID 9 (P): HA 4.158 4.158 4.255 -0.097 RESID 11 (W): HA 5.095 5.095 4.936 0.159 RESID 11 (W): H 7.151 7.151 7.811 -0.660 RESID 12 (E): HA 4.641 4.641 4.682 -0.041 RESID 13 (K): HA 4.318 4.318 4.487 -0.169 RESID 14 (R): HA 4.104 4.104 4.387 -0.283 RESID 15 (M): HA 4.674 4.674 4.599 0.075 RESID 16 (S): HA 4.856 4.856 4.630 0.226 RESID 17 (R): HA 4.002 4.002 4.128 -0.126 RESID 18 (S): HA 4.526 4.526 4.478 0.048 RESID 19 (S): HA 4.163 4.163 4.536 -0.373 RESID 21 (R): HA 4.229 4.229 4.504 -0.275 RESID 22 (V): HA 4.461 4.461 4.437 0.024 RESID 23 (Y): HA 4.661 4.661 4.720 -0.059 RESID 24 (Y): HA 5.082 5.082 5.236 -0.154 RESID 25 (F): HA 5.386 5.386 5.288 0.098 RESID 26 (N): HA 4.167 4.167 4.694 -0.527 RESID 26 (N): H 7.910 7.910 8.504 -0.594 RESID 27 (H): HA 3.854 3.854 4.200 -0.346 RESID 28 (I): HA 3.603 3.603 4.007 -0.404 RESID 29 (T): HA 3.859 3.859 4.143 -0.284 RESID 29 (T): H 7.179 7.179 7.727 -0.548 RESID 30 (N): HA 3.910 3.910 4.195 -0.285 RESID 31 (A): HA 4.181 4.181 4.770 -0.589 RESID 32 (S): HA 5.762 5.762 5.347 0.415 RESID 32 (S): H 8.063 8.063 8.690 -0.627 RESID 33 (Q): HA 4.667 4.667 4.991 -0.324 RESID 34 (W): HA 4.664 4.664 4.632 0.032 RESID 35 (E): HA 4.125 4.125 4.471 -0.346 RESID 36 (R): HA 2.466 2.466 4.287 -1.821 RESID 37 (P): HA 3.666 3.666 4.281 -0.615 RESID 38 (S): HA 4.098 4.098 4.403 -0.305 N HA C CA CB H RESID 9 (P): ----- -0.097 ----- ----- ----- ----- RESID 11 (W): ----- 0.159 ----- ----- ----- -0.660 RESID 12 (E): ----- -0.041 ----- ----- ----- ----- RESID 13 (K): ----- -0.169 ----- ----- ----- ----- RESID 14 (R): ----- -0.283 ----- ----- ----- ----- RESID 15 (M): ----- 0.075 ----- ----- ----- ----- RESID 16 (S): ----- 0.226 ----- ----- ----- ----- RESID 17 (R): ----- -0.126 ----- ----- ----- ----- RESID 18 (S): ----- 0.048 ----- ----- ----- ----- RESID 19 (S): ----- -0.373 ----- ----- ----- ----- RESID 21 (R): ----- -0.275 ----- ----- ----- ----- RESID 22 (V): ----- 0.024 ----- ----- ----- ----- RESID 23 (Y): ----- -0.059 ----- ----- ----- ----- RESID 24 (Y): ----- -0.154 ----- ----- ----- ----- RESID 25 (F): ----- 0.098 ----- ----- ----- ----- RESID 26 (N): ----- -0.527 ----- ----- ----- -0.594 RESID 27 (H): ----- -0.346 ----- ----- ----- ----- RESID 28 (I): ----- -0.404 ----- ----- ----- ----- RESID 29 (T): ----- -0.284 ----- ----- ----- -0.548 RESID 30 (N): ----- -0.285 ----- ----- ----- ----- RESID 31 (A): ----- -0.589 ----- ----- ----- ----- RESID 32 (S): ----- 0.415 ----- ----- ----- -0.627 RESID 33 (Q): ----- -0.324 ----- ----- ----- ----- RESID 34 (W): ----- 0.032 ----- ----- ----- ----- RESID 35 (E): ----- -0.346 ----- ----- ----- ----- RESID 36 (R): ----- -1.821 ----- ----- ----- ----- RESID 37 (P): ----- -0.615 ----- ----- ----- ----- RESID 38 (S): ----- -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: 0.437 ppm Count: 33 Average Difference: 0.201 +/- 0.393 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: 0.609 ppm Count: 4 Average Difference: 0.607 +/- 0.048 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.610 4.610 4.758 -0.148 RESID 9 (P): HA 4.158 4.158 4.253 -0.095 RESID 11 (W): HA 5.095 5.095 4.780 0.315 RESID 11 (W): H 7.151 7.151 7.600 -0.449 RESID 12 (E): HA 4.641 4.641 4.660 -0.019 RESID 13 (K): HA 4.318 4.318 4.566 -0.248 RESID 14 (R): HA 4.104 4.104 4.534 -0.430 RESID 15 (M): HA 4.674 4.674 4.818 -0.144 RESID 16 (S): HA 4.856 4.856 4.565 0.291 RESID 17 (R): HA 4.002 4.002 4.169 -0.167 RESID 18 (S): HA 4.526 4.526 4.401 0.125 RESID 19 (S): HA 4.163 4.163 4.592 -0.429 RESID 21 (R): HA 4.229 4.229 4.716 -0.487 RESID 22 (V): HA 4.461 4.461 4.450 0.011 RESID 23 (Y): HA 4.661 4.661 4.663 -0.002 RESID 24 (Y): HA 5.082 5.082 5.140 -0.058 RESID 25 (F): HA 5.386 5.386 4.893 0.493 RESID 26 (N): HA 4.167 4.167 4.699 -0.532 RESID 26 (N): H 7.910 7.910 7.450 0.460 RESID 27 (H): HA 3.854 3.854 4.311 -0.457 RESID 28 (I): HA 3.603 3.603 3.912 -0.309 RESID 29 (T): HA 3.859 3.859 4.075 -0.216 RESID 29 (T): H 7.179 7.179 7.557 -0.378 RESID 30 (N): HA 3.910 3.910 4.265 -0.355 RESID 31 (A): HA 4.181 4.181 4.607 -0.426 RESID 32 (S): HA 5.762 5.762 4.786 0.976 RESID 32 (S): H 8.063 8.063 8.799 -0.736 RESID 33 (Q): HA 4.667 4.667 5.149 -0.482 RESID 34 (W): HA 4.664 4.664 4.597 0.067 RESID 35 (E): HA 4.125 4.125 4.556 -0.431 RESID 36 (R): HA 2.466 2.466 4.471 -2.005 RESID 37 (P): HA 3.666 3.666 4.181 -0.515 RESID 38 (S): HA 4.098 4.098 4.547 -0.449 N HA C CA CB H RESID 9 (P): ----- -0.095 ----- ----- ----- ----- RESID 11 (W): ----- 0.315 ----- ----- ----- -0.449 RESID 12 (E): ----- -0.019 ----- ----- ----- ----- RESID 13 (K): ----- -0.248 ----- ----- ----- ----- RESID 14 (R): ----- -0.430 ----- ----- ----- ----- RESID 15 (M): ----- -0.144 ----- ----- ----- ----- RESID 16 (S): ----- 0.291 ----- ----- ----- ----- RESID 17 (R): ----- -0.167 ----- ----- ----- ----- RESID 18 (S): ----- 0.125 ----- ----- ----- ----- RESID 19 (S): ----- -0.429 ----- ----- ----- ----- RESID 21 (R): ----- -0.487 ----- ----- ----- ----- RESID 22 (V): ----- 0.011 ----- ----- ----- ----- RESID 23 (Y): ----- -0.002 ----- ----- ----- ----- RESID 24 (Y): ----- -0.058 ----- ----- ----- ----- RESID 25 (F): ----- 0.493 ----- ----- ----- ----- RESID 26 (N): ----- -0.532 ----- ----- ----- 0.460 RESID 27 (H): ----- -0.457 ----- ----- ----- ----- RESID 28 (I): ----- -0.309 ----- ----- ----- ----- RESID 29 (T): ----- -0.216 ----- ----- ----- -0.378 RESID 30 (N): ----- -0.355 ----- ----- ----- ----- RESID 31 (A): ----- -0.426 ----- ----- ----- ----- RESID 32 (S): ----- 0.976 ----- ----- ----- -0.736 RESID 33 (Q): ----- -0.482 ----- ----- ----- ----- RESID 34 (W): ----- 0.067 ----- ----- ----- ----- RESID 35 (E): ----- -0.431 ----- ----- ----- ----- RESID 36 (R): ----- -2.005 ----- ----- ----- ----- RESID 37 (P): ----- -0.515 ----- ----- ----- ----- RESID 38 (S): ----- -0.449 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.504 ppm Count: 33 Average Difference: 0.186 +/- 0.475 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: 0.524 ppm Count: 4 Average Difference: 0.276 +/- 0.514 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.610 4.610 4.874 -0.264 RESID 9 (P): HA 4.158 4.158 4.287 -0.129 RESID 11 (W): HA 5.095 5.095 4.767 0.328 RESID 11 (W): H 7.151 7.151 8.524 -1.373 RESID 12 (E): HA 4.641 4.641 4.670 -0.029 RESID 13 (K): HA 4.318 4.318 4.421 -0.103 RESID 14 (R): HA 4.104 4.104 4.519 -0.415 RESID 15 (M): HA 4.674 4.674 4.779 -0.105 RESID 16 (S): HA 4.856 4.856 4.737 0.119 RESID 17 (R): HA 4.002 4.002 4.150 -0.148 RESID 18 (S): HA 4.526 4.526 4.468 0.058 RESID 19 (S): HA 4.163 4.163 4.575 -0.412 RESID 21 (R): HA 4.229 4.229 4.665 -0.436 RESID 22 (V): HA 4.461 4.461 4.540 -0.079 RESID 23 (Y): HA 4.661 4.661 4.541 0.120 RESID 24 (Y): HA 5.082 5.082 5.196 -0.114 RESID 25 (F): HA 5.386 5.386 4.791 0.595 RESID 26 (N): HA 4.167 4.167 4.621 -0.454 RESID 26 (N): H 7.910 7.910 7.904 0.006 RESID 27 (H): HA 3.854 3.854 4.361 -0.507 RESID 28 (I): HA 3.603 3.603 3.914 -0.311 RESID 29 (T): HA 3.859 3.859 4.129 -0.270 RESID 29 (T): H 7.179 7.179 7.332 -0.153 RESID 30 (N): HA 3.910 3.910 4.136 -0.226 RESID 31 (A): HA 4.181 4.181 4.593 -0.412 RESID 32 (S): HA 5.762 5.762 4.857 0.905 RESID 32 (S): H 8.063 8.063 8.698 -0.635 RESID 33 (Q): HA 4.667 4.667 4.959 -0.292 RESID 34 (W): HA 4.664 4.664 4.800 -0.136 RESID 35 (E): HA 4.125 4.125 4.570 -0.445 RESID 36 (R): HA 2.466 2.466 4.382 -1.916 RESID 37 (P): HA 3.666 3.666 4.138 -0.472 RESID 38 (S): HA 4.098 4.098 4.417 -0.319 N HA C CA CB H RESID 9 (P): ----- -0.129 ----- ----- ----- ----- RESID 11 (W): ----- 0.328 ----- ----- ----- -1.373 RESID 12 (E): ----- -0.029 ----- ----- ----- ----- RESID 13 (K): ----- -0.103 ----- ----- ----- ----- RESID 14 (R): ----- -0.415 ----- ----- ----- ----- RESID 15 (M): ----- -0.105 ----- ----- ----- ----- RESID 16 (S): ----- 0.119 ----- ----- ----- ----- RESID 17 (R): ----- -0.148 ----- ----- ----- ----- RESID 18 (S): ----- 0.058 ----- ----- ----- ----- RESID 19 (S): ----- -0.412 ----- ----- ----- ----- RESID 21 (R): ----- -0.436 ----- ----- ----- ----- RESID 22 (V): ----- -0.079 ----- ----- ----- ----- RESID 23 (Y): ----- 0.120 ----- ----- ----- ----- RESID 24 (Y): ----- -0.114 ----- ----- ----- ----- RESID 25 (F): ----- 0.595 ----- ----- ----- ----- RESID 26 (N): ----- -0.454 ----- ----- ----- 0.006 RESID 27 (H): ----- -0.507 ----- ----- ----- ----- RESID 28 (I): ----- -0.311 ----- ----- ----- ----- RESID 29 (T): ----- -0.270 ----- ----- ----- -0.153 RESID 30 (N): ----- -0.226 ----- ----- ----- ----- RESID 31 (A): ----- -0.412 ----- ----- ----- ----- RESID 32 (S): ----- 0.905 ----- ----- ----- -0.635 RESID 33 (Q): ----- -0.292 ----- ----- ----- ----- RESID 34 (W): ----- -0.136 ----- ----- ----- ----- RESID 35 (E): ----- -0.445 ----- ----- ----- ----- RESID 36 (R): ----- -1.916 ----- ----- ----- ----- RESID 37 (P): ----- -0.472 ----- ----- ----- ----- RESID 38 (S): ----- -0.319 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.486 ppm Count: 33 Average Difference: 0.196 +/- 0.452 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: 0.760 ppm Count: 4 Average Difference: 0.539 +/- 0.619 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 8 (P): HA 4.610 4.610 4.606 0.004 RESID 9 (P): HA 4.158 4.158 4.297 -0.139 RESID 11 (W): HA 5.095 5.095 4.926 0.169 RESID 11 (W): H 7.151 7.151 8.475 -1.324 RESID 12 (E): HA 4.641 4.641 4.731 -0.090 RESID 13 (K): HA 4.318 4.318 4.623 -0.305 RESID 14 (R): HA 4.104 4.104 4.468 -0.364 RESID 15 (M): HA 4.674 4.674 4.737 -0.063 RESID 16 (S): HA 4.856 4.856 4.590 0.266 RESID 17 (R): HA 4.002 4.002 4.107 -0.105 RESID 18 (S): HA 4.526 4.526 4.351 0.175 RESID 19 (S): HA 4.163 4.163 4.616 -0.453 RESID 21 (R): HA 4.229 4.229 4.634 -0.405 RESID 22 (V): HA 4.461 4.461 4.617 -0.156 RESID 23 (Y): HA 4.661 4.661 4.564 0.097 RESID 24 (Y): HA 5.082 5.082 4.807 0.275 RESID 25 (F): HA 5.386 5.386 4.837 0.549 RESID 26 (N): HA 4.167 4.167 4.627 -0.460 RESID 26 (N): H 7.910 7.910 8.051 -0.141 RESID 27 (H): HA 3.854 3.854 4.395 -0.541 RESID 28 (I): HA 3.603 3.603 3.899 -0.296 RESID 29 (T): HA 3.859 3.859 4.121 -0.262 RESID 29 (T): H 7.179 7.179 7.208 -0.029 RESID 30 (N): HA 3.910 3.910 4.148 -0.238 RESID 31 (A): HA 4.181 4.181 4.626 -0.445 RESID 32 (S): HA 5.762 5.762 4.942 0.820 RESID 32 (S): H 8.063 8.063 8.575 -0.512 RESID 33 (Q): HA 4.667 4.667 4.988 -0.321 RESID 34 (W): HA 4.664 4.664 4.524 0.140 RESID 35 (E): HA 4.125 4.125 4.632 -0.507 RESID 36 (R): HA 2.466 2.466 4.373 -1.907 RESID 37 (P): HA 3.666 3.666 4.131 -0.465 RESID 38 (S): HA 4.098 4.098 4.425 -0.327 N HA C CA CB H RESID 9 (P): ----- -0.139 ----- ----- ----- ----- RESID 11 (W): ----- 0.169 ----- ----- ----- -1.324 RESID 12 (E): ----- -0.090 ----- ----- ----- ----- RESID 13 (K): ----- -0.305 ----- ----- ----- ----- RESID 14 (R): ----- -0.364 ----- ----- ----- ----- RESID 15 (M): ----- -0.063 ----- ----- ----- ----- RESID 16 (S): ----- 0.266 ----- ----- ----- ----- RESID 17 (R): ----- -0.105 ----- ----- ----- ----- RESID 18 (S): ----- 0.175 ----- ----- ----- ----- RESID 19 (S): ----- -0.453 ----- ----- ----- ----- RESID 21 (R): ----- -0.405 ----- ----- ----- ----- RESID 22 (V): ----- -0.156 ----- ----- ----- ----- RESID 23 (Y): ----- 0.097 ----- ----- ----- ----- RESID 24 (Y): ----- 0.275 ----- ----- ----- ----- RESID 25 (F): ----- 0.549 ----- ----- ----- ----- RESID 26 (N): ----- -0.460 ----- ----- ----- -0.141 RESID 27 (H): ----- -0.541 ----- ----- ----- ----- RESID 28 (I): ----- -0.296 ----- ----- ----- ----- RESID 29 (T): ----- -0.262 ----- ----- ----- -0.029 RESID 30 (N): ----- -0.238 ----- ----- ----- ----- RESID 31 (A): ----- -0.445 ----- ----- ----- ----- RESID 32 (S): ----- 0.820 ----- ----- ----- -0.512 RESID 33 (Q): ----- -0.321 ----- ----- ----- ----- RESID 34 (W): ----- 0.140 ----- ----- ----- ----- RESID 35 (E): ----- -0.507 ----- ----- ----- ----- RESID 36 (R): ----- -1.907 ----- ----- ----- ----- RESID 37 (P): ----- -0.465 ----- ----- ----- ----- RESID 38 (S): ----- -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: 0.482 ppm Count: 33 Average Difference: 0.180 +/- 0.454 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: 0.713 ppm Count: 4 Average Difference: 0.501 +/- 0.586 ppm