For BMRB entry 25946: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.708 4.708 4.617 0.091 RESID 2 (Y): H 8.901 8.901 8.107 0.794 RESID 3 (E): HA 4.474 4.474 4.134 0.340 RESID 3 (E): H 8.555 8.555 8.281 0.274 RESID 4 (I): HA 4.285 4.285 4.220 0.065 RESID 4 (I): H 8.495 8.495 7.784 0.711 RESID 5 (T): HA 4.544 4.544 3.876 0.668 RESID 5 (T): H 8.460 8.460 7.922 0.538 RESID 6 (T): HA 4.461 4.461 4.416 0.045 RESID 6 (T): H 8.376 8.376 7.470 0.906 RESID 7 (I): HA 4.228 4.228 3.296 0.932 RESID 7 (I): H 8.290 8.290 7.848 0.442 RESID 8 (H): HA 4.848 4.848 4.220 0.628 RESID 8 (H): H 8.793 8.793 7.875 0.918 RESID 9 (N): HA 4.787 4.787 4.367 0.420 RESID 9 (N): H 8.659 8.659 8.045 0.614 RESID 10 (L): HA 4.377 4.377 4.299 0.078 RESID 10 (L): H 8.448 8.448 7.288 1.160 RESID 11 (F): HA 4.702 4.702 4.522 0.180 RESID 11 (F): H 8.549 8.549 8.069 0.480 RESID 12 (R): HA 4.374 4.374 3.937 0.437 RESID 12 (R): H 8.233 8.233 8.711 -0.478 RESID 13 (K): HA 4.371 4.371 4.205 0.166 RESID 13 (K): H 8.466 8.466 7.756 0.710 RESID 14 (L): HA 4.544 4.544 4.593 -0.049 RESID 14 (L): H 8.552 8.552 8.129 0.423 RESID 15 (T): HA 4.416 4.416 3.058 1.358 RESID 15 (T): H 8.307 8.307 8.025 0.282 RESID 16 (H): HA 4.845 4.845 4.605 0.240 RESID 16 (H): H 8.698 8.698 7.485 1.213 RESID 17 (R): HA 4.392 4.392 4.254 0.138 RESID 17 (R): H 8.659 8.659 8.691 -0.032 RESID 18 (L): HA 4.377 4.377 4.609 -0.232 RESID 18 (L): H 8.474 8.474 7.482 0.992 RESID 19 (F): HA 4.720 4.720 3.802 0.918 RESID 19 (F): H 8.394 8.394 7.560 0.834 RESID 20 (R): HA 4.380 4.380 4.416 -0.036 RESID 20 (R): H 8.403 8.403 7.862 0.541 RESID 21 (R): HA 4.285 4.285 4.112 0.173 RESID 21 (R): H 8.546 8.546 7.944 0.602 RESID 22 (N): HA 4.744 4.744 4.807 -0.063 RESID 22 (N): H 8.659 8.659 8.411 0.248 RESID 23 (F): HA 4.670 4.670 4.995 -0.325 RESID 23 (F): H 8.412 8.412 8.034 0.378 RESID 24 (G): H 8.477 8.477 8.331 0.146 RESID 25 (Y): HA 4.783 4.783 4.848 -0.065 RESID 25 (Y): H 8.182 8.182 8.299 -0.117 RESID 26 (T): HA 4.416 4.416 4.428 -0.012 RESID 26 (T): H 8.307 8.307 8.839 -0.532 RESID 27 (L): HA 4.488 4.488 4.489 -0.001 RESID 27 (L): H 8.436 8.436 7.661 0.775 N HA C CA CB H RESID 3 (E): ----- 0.340 ----- ----- ----- 0.274 RESID 4 (I): ----- 0.065 ----- ----- ----- 0.711 RESID 5 (T): ----- 0.668 ----- ----- ----- 0.538 RESID 6 (T): ----- 0.045 ----- ----- ----- 0.906 RESID 7 (I): ----- 0.932 ----- ----- ----- 0.442 RESID 8 (H): ----- 0.628 ----- ----- ----- 0.918 RESID 9 (N): ----- 0.420 ----- ----- ----- 0.614 RESID 10 (L): ----- 0.078 ----- ----- ----- 1.160 RESID 11 (F): ----- 0.180 ----- ----- ----- 0.480 RESID 12 (R): ----- 0.437 ----- ----- ----- -0.478 RESID 13 (K): ----- 0.166 ----- ----- ----- 0.710 RESID 14 (L): ----- -0.049 ----- ----- ----- 0.423 RESID 15 (T): ----- 1.358 ----- ----- ----- 0.282 RESID 16 (H): ----- 0.240 ----- ----- ----- 1.213 RESID 17 (R): ----- 0.138 ----- ----- ----- -0.032 RESID 18 (L): ----- -0.232 ----- ----- ----- 0.992 RESID 19 (F): ----- 0.918 ----- ----- ----- 0.834 RESID 20 (R): ----- -0.036 ----- ----- ----- 0.541 RESID 21 (R): ----- 0.173 ----- ----- ----- 0.602 RESID 22 (N): ----- -0.063 ----- ----- ----- 0.248 RESID 23 (F): ----- -0.325 ----- ----- ----- 0.378 RESID 24 (G): ----- ----- ----- ----- ----- 0.146 RESID 25 (Y): ----- -0.065 ----- ----- ----- -0.117 RESID 26 (T): ----- -0.012 ----- ----- ----- -0.532 RESID 27 (L): ----- -0.001 ----- ----- ----- 0.775 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 27 Average Difference: -0.240 +/- 0.381 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: 0.657 ppm Count: 26 Average Difference: -0.493 +/- 0.443 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.708 4.708 4.629 0.079 RESID 2 (Y): H 8.901 8.901 8.060 0.841 RESID 3 (E): HA 4.474 4.474 4.104 0.370 RESID 3 (E): H 8.555 8.555 8.210 0.345 RESID 4 (I): HA 4.285 4.285 4.116 0.169 RESID 4 (I): H 8.495 8.495 7.793 0.702 RESID 5 (T): HA 4.544 4.544 3.872 0.672 RESID 5 (T): H 8.460 8.460 8.023 0.437 RESID 6 (T): HA 4.461 4.461 4.439 0.022 RESID 6 (T): H 8.376 8.376 7.463 0.913 RESID 7 (I): HA 4.228 4.228 3.296 0.932 RESID 7 (I): H 8.290 8.290 7.844 0.446 RESID 8 (H): HA 4.848 4.848 4.212 0.636 RESID 8 (H): H 8.793 8.793 7.851 0.942 RESID 9 (N): HA 4.787 4.787 4.362 0.425 RESID 9 (N): H 8.659 8.659 8.018 0.641 RESID 10 (L): HA 4.377 4.377 4.310 0.067 RESID 10 (L): H 8.448 8.448 7.288 1.160 RESID 11 (F): HA 4.702 4.702 4.548 0.154 RESID 11 (F): H 8.549 8.549 8.164 0.385 RESID 12 (R): HA 4.374 4.374 3.925 0.449 RESID 12 (R): H 8.233 8.233 8.742 -0.509 RESID 13 (K): HA 4.371 4.371 4.221 0.150 RESID 13 (K): H 8.466 8.466 7.822 0.644 RESID 14 (L): HA 4.544 4.544 4.581 -0.037 RESID 14 (L): H 8.552 8.552 8.101 0.451 RESID 15 (T): HA 4.416 4.416 2.846 1.570 RESID 15 (T): H 8.307 8.307 8.037 0.270 RESID 16 (H): HA 4.845 4.845 4.641 0.204 RESID 16 (H): H 8.698 8.698 7.517 1.181 RESID 17 (R): HA 4.392 4.392 4.240 0.152 RESID 17 (R): H 8.659 8.659 8.546 0.113 RESID 18 (L): HA 4.377 4.377 4.627 -0.250 RESID 18 (L): H 8.474 8.474 7.429 1.045 RESID 19 (F): HA 4.720 4.720 3.860 0.860 RESID 19 (F): H 8.394 8.394 7.622 0.772 RESID 20 (R): HA 4.380 4.380 4.403 -0.023 RESID 20 (R): H 8.403 8.403 7.820 0.583 RESID 21 (R): HA 4.285 4.285 4.087 0.198 RESID 21 (R): H 8.546 8.546 7.869 0.677 RESID 22 (N): HA 4.744 4.744 4.787 -0.043 RESID 22 (N): H 8.659 8.659 8.287 0.372 RESID 23 (F): HA 4.670 4.670 4.927 -0.257 RESID 23 (F): H 8.412 8.412 7.989 0.423 RESID 24 (G): H 8.477 8.477 8.221 0.256 RESID 25 (Y): HA 4.783 4.783 4.865 -0.082 RESID 25 (Y): H 8.182 8.182 8.316 -0.134 RESID 26 (T): HA 4.416 4.416 4.422 -0.006 RESID 26 (T): H 8.307 8.307 8.791 -0.484 RESID 27 (L): HA 4.488 4.488 4.435 0.053 RESID 27 (L): H 8.436 8.436 7.693 0.743 N HA C CA CB H RESID 3 (E): ----- 0.370 ----- ----- ----- 0.345 RESID 4 (I): ----- 0.169 ----- ----- ----- 0.702 RESID 5 (T): ----- 0.672 ----- ----- ----- 0.437 RESID 6 (T): ----- 0.022 ----- ----- ----- 0.913 RESID 7 (I): ----- 0.932 ----- ----- ----- 0.446 RESID 8 (H): ----- 0.636 ----- ----- ----- 0.942 RESID 9 (N): ----- 0.425 ----- ----- ----- 0.641 RESID 10 (L): ----- 0.067 ----- ----- ----- 1.160 RESID 11 (F): ----- 0.154 ----- ----- ----- 0.385 RESID 12 (R): ----- 0.449 ----- ----- ----- -0.509 RESID 13 (K): ----- 0.150 ----- ----- ----- 0.644 RESID 14 (L): ----- -0.037 ----- ----- ----- 0.451 RESID 15 (T): ----- 1.570 ----- ----- ----- 0.270 RESID 16 (H): ----- 0.204 ----- ----- ----- 1.181 RESID 17 (R): ----- 0.152 ----- ----- ----- 0.113 RESID 18 (L): ----- -0.250 ----- ----- ----- 1.045 RESID 19 (F): ----- 0.860 ----- ----- ----- 0.772 RESID 20 (R): ----- -0.023 ----- ----- ----- 0.583 RESID 21 (R): ----- 0.198 ----- ----- ----- 0.677 RESID 22 (N): ----- -0.043 ----- ----- ----- 0.372 RESID 23 (F): ----- -0.257 ----- ----- ----- 0.423 RESID 24 (G): ----- ----- ----- ----- ----- 0.256 RESID 25 (Y): ----- -0.082 ----- ----- ----- -0.134 RESID 26 (T): ----- -0.006 ----- ----- ----- -0.484 RESID 27 (L): ----- 0.053 ----- ----- ----- 0.743 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.466 ppm Count: 27 Average Difference: -0.254 +/- 0.398 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: 0.661 ppm Count: 26 Average Difference: -0.508 +/- 0.431 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.708 4.708 4.617 0.091 RESID 2 (Y): H 8.901 8.901 7.993 0.908 RESID 3 (E): HA 4.474 4.474 4.120 0.354 RESID 3 (E): H 8.555 8.555 8.230 0.325 RESID 4 (I): HA 4.285 4.285 4.082 0.203 RESID 4 (I): H 8.495 8.495 7.700 0.795 RESID 5 (T): HA 4.544 4.544 3.835 0.709 RESID 5 (T): H 8.460 8.460 8.344 0.116 RESID 6 (T): HA 4.461 4.461 4.494 -0.033 RESID 6 (T): H 8.376 8.376 7.470 0.906 RESID 7 (I): HA 4.228 4.228 3.298 0.930 RESID 7 (I): H 8.290 8.290 7.670 0.620 RESID 8 (H): HA 4.848 4.848 4.183 0.665 RESID 8 (H): H 8.793 8.793 7.884 0.909 RESID 9 (N): HA 4.787 4.787 4.368 0.419 RESID 9 (N): H 8.659 8.659 8.075 0.584 RESID 10 (L): HA 4.377 4.377 4.274 0.103 RESID 10 (L): H 8.448 8.448 7.278 1.170 RESID 11 (F): HA 4.702 4.702 4.440 0.262 RESID 11 (F): H 8.549 8.549 8.003 0.546 RESID 12 (R): HA 4.374 4.374 3.958 0.416 RESID 12 (R): H 8.233 8.233 8.725 -0.492 RESID 13 (K): HA 4.371 4.371 4.207 0.164 RESID 13 (K): H 8.466 8.466 7.758 0.708 RESID 14 (L): HA 4.544 4.544 4.592 -0.048 RESID 14 (L): H 8.552 8.552 8.140 0.412 RESID 15 (T): HA 4.416 4.416 2.917 1.499 RESID 15 (T): H 8.307 8.307 8.058 0.249 RESID 16 (H): HA 4.845 4.845 4.600 0.245 RESID 16 (H): H 8.698 8.698 7.562 1.136 RESID 17 (R): HA 4.392 4.392 4.307 0.085 RESID 17 (R): H 8.659 8.659 8.753 -0.094 RESID 18 (L): HA 4.377 4.377 4.580 -0.203 RESID 18 (L): H 8.474 8.474 7.478 0.996 RESID 19 (F): HA 4.720 4.720 3.752 0.968 RESID 19 (F): H 8.394 8.394 7.543 0.851 RESID 20 (R): HA 4.380 4.380 4.401 -0.021 RESID 20 (R): H 8.403 8.403 7.910 0.493 RESID 21 (R): HA 4.285 4.285 4.134 0.151 RESID 21 (R): H 8.546 8.546 7.854 0.692 RESID 22 (N): HA 4.744 4.744 4.825 -0.081 RESID 22 (N): H 8.659 8.659 8.420 0.239 RESID 23 (F): HA 4.670 4.670 4.971 -0.301 RESID 23 (F): H 8.412 8.412 8.006 0.406 RESID 24 (G): H 8.477 8.477 8.287 0.190 RESID 25 (Y): HA 4.783 4.783 4.820 -0.037 RESID 25 (Y): H 8.182 8.182 8.275 -0.093 RESID 26 (T): HA 4.416 4.416 4.417 -0.001 RESID 26 (T): H 8.307 8.307 8.907 -0.600 RESID 27 (L): HA 4.488 4.488 4.517 -0.029 RESID 27 (L): H 8.436 8.436 7.664 0.772 N HA C CA CB H RESID 3 (E): ----- 0.354 ----- ----- ----- 0.325 RESID 4 (I): ----- 0.203 ----- ----- ----- 0.795 RESID 5 (T): ----- 0.709 ----- ----- ----- 0.116 RESID 6 (T): ----- -0.033 ----- ----- ----- 0.906 RESID 7 (I): ----- 0.930 ----- ----- ----- 0.620 RESID 8 (H): ----- 0.665 ----- ----- ----- 0.909 RESID 9 (N): ----- 0.419 ----- ----- ----- 0.584 RESID 10 (L): ----- 0.103 ----- ----- ----- 1.170 RESID 11 (F): ----- 0.262 ----- ----- ----- 0.546 RESID 12 (R): ----- 0.416 ----- ----- ----- -0.492 RESID 13 (K): ----- 0.164 ----- ----- ----- 0.708 RESID 14 (L): ----- -0.048 ----- ----- ----- 0.412 RESID 15 (T): ----- 1.499 ----- ----- ----- 0.249 RESID 16 (H): ----- 0.245 ----- ----- ----- 1.136 RESID 17 (R): ----- 0.085 ----- ----- ----- -0.094 RESID 18 (L): ----- -0.203 ----- ----- ----- 0.996 RESID 19 (F): ----- 0.968 ----- ----- ----- 0.851 RESID 20 (R): ----- -0.021 ----- ----- ----- 0.493 RESID 21 (R): ----- 0.151 ----- ----- ----- 0.692 RESID 22 (N): ----- -0.081 ----- ----- ----- 0.239 RESID 23 (F): ----- -0.301 ----- ----- ----- 0.406 RESID 24 (G): ----- ----- ----- ----- ----- 0.190 RESID 25 (Y): ----- -0.037 ----- ----- ----- -0.093 RESID 26 (T): ----- -0.001 ----- ----- ----- -0.600 RESID 27 (L): ----- -0.029 ----- ----- ----- 0.772 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.469 ppm Count: 27 Average Difference: -0.254 +/- 0.401 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: 0.667 ppm Count: 26 Average Difference: -0.490 +/- 0.461 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.708 4.708 4.664 0.044 RESID 2 (Y): H 8.901 8.901 8.073 0.828 RESID 3 (E): HA 4.474 4.474 4.118 0.356 RESID 3 (E): H 8.555 8.555 8.315 0.240 RESID 4 (I): HA 4.285 4.285 4.220 0.065 RESID 4 (I): H 8.495 8.495 7.792 0.703 RESID 5 (T): HA 4.544 4.544 3.873 0.671 RESID 5 (T): H 8.460 8.460 7.928 0.532 RESID 6 (T): HA 4.461 4.461 4.441 0.020 RESID 6 (T): H 8.376 8.376 7.495 0.881 RESID 7 (I): HA 4.228 4.228 3.319 0.909 RESID 7 (I): H 8.290 8.290 7.862 0.428 RESID 8 (H): HA 4.848 4.848 4.095 0.753 RESID 8 (H): H 8.793 8.793 7.819 0.974 RESID 9 (N): HA 4.787 4.787 4.340 0.447 RESID 9 (N): H 8.659 8.659 8.004 0.655 RESID 10 (L): HA 4.377 4.377 4.325 0.052 RESID 10 (L): H 8.448 8.448 7.345 1.103 RESID 11 (F): HA 4.702 4.702 4.445 0.257 RESID 11 (F): H 8.549 8.549 7.923 0.626 RESID 12 (R): HA 4.374 4.374 4.026 0.348 RESID 12 (R): H 8.233 8.233 8.762 -0.529 RESID 13 (K): HA 4.371 4.371 4.216 0.155 RESID 13 (K): H 8.466 8.466 7.693 0.773 RESID 14 (L): HA 4.544 4.544 4.571 -0.027 RESID 14 (L): H 8.552 8.552 7.773 0.779 RESID 15 (T): HA 4.416 4.416 2.487 1.929 RESID 15 (T): H 8.307 8.307 7.758 0.549 RESID 16 (H): HA 4.845 4.845 4.719 0.126 RESID 16 (H): H 8.698 8.698 7.254 1.444 RESID 17 (R): HA 4.392 4.392 4.046 0.346 RESID 17 (R): H 8.659 8.659 8.450 0.209 RESID 18 (L): HA 4.377 4.377 4.340 0.037 RESID 18 (L): H 8.474 8.474 7.414 1.060 RESID 19 (F): HA 4.720 4.720 4.322 0.398 RESID 19 (F): H 8.394 8.394 7.540 0.854 RESID 20 (R): HA 4.380 4.380 4.688 -0.308 RESID 20 (R): H 8.403 8.403 7.873 0.530 RESID 21 (R): HA 4.285 4.285 4.162 0.123 RESID 21 (R): H 8.546 8.546 8.437 0.109 RESID 22 (N): HA 4.744 4.744 4.844 -0.100 RESID 22 (N): H 8.659 8.659 8.677 -0.018 RESID 23 (F): HA 4.670 4.670 4.650 0.020 RESID 23 (F): H 8.412 8.412 8.134 0.278 RESID 24 (G): H 8.477 8.477 8.799 -0.322 RESID 25 (Y): HA 4.783 4.783 4.270 0.513 RESID 25 (Y): H 8.182 8.182 8.387 -0.205 RESID 26 (T): HA 4.416 4.416 4.264 0.152 RESID 26 (T): H 8.307 8.307 8.622 -0.315 RESID 27 (L): HA 4.488 4.488 4.823 -0.335 RESID 27 (L): H 8.436 8.436 7.788 0.648 N HA C CA CB H RESID 3 (E): ----- 0.356 ----- ----- ----- 0.240 RESID 4 (I): ----- 0.065 ----- ----- ----- 0.703 RESID 5 (T): ----- 0.671 ----- ----- ----- 0.532 RESID 6 (T): ----- 0.020 ----- ----- ----- 0.881 RESID 7 (I): ----- 0.909 ----- ----- ----- 0.428 RESID 8 (H): ----- 0.753 ----- ----- ----- 0.974 RESID 9 (N): ----- 0.447 ----- ----- ----- 0.655 RESID 10 (L): ----- 0.052 ----- ----- ----- 1.103 RESID 11 (F): ----- 0.257 ----- ----- ----- 0.626 RESID 12 (R): ----- 0.348 ----- ----- ----- -0.529 RESID 13 (K): ----- 0.155 ----- ----- ----- 0.773 RESID 14 (L): ----- -0.027 ----- ----- ----- 0.779 RESID 15 (T): ----- 1.929 ----- ----- ----- 0.549 RESID 16 (H): ----- 0.126 ----- ----- ----- 1.444 RESID 17 (R): ----- 0.346 ----- ----- ----- 0.209 RESID 18 (L): ----- 0.037 ----- ----- ----- 1.060 RESID 19 (F): ----- 0.398 ----- ----- ----- 0.854 RESID 20 (R): ----- -0.308 ----- ----- ----- 0.530 RESID 21 (R): ----- 0.123 ----- ----- ----- 0.109 RESID 22 (N): ----- -0.100 ----- ----- ----- -0.018 RESID 23 (F): ----- 0.020 ----- ----- ----- 0.278 RESID 24 (G): ----- ----- ----- ----- ----- -0.322 RESID 25 (Y): ----- 0.513 ----- ----- ----- -0.205 RESID 26 (T): ----- 0.152 ----- ----- ----- -0.315 RESID 27 (L): ----- -0.335 ----- ----- ----- 0.648 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: 27 Average Difference: -0.263 +/- 0.442 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: 0.687 ppm Count: 26 Average Difference: -0.493 +/- 0.488 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.708 4.708 4.347 0.361 RESID 2 (Y): H 8.901 8.901 8.567 0.334 RESID 3 (E): HA 4.474 4.474 4.286 0.188 RESID 3 (E): H 8.555 8.555 8.386 0.169 RESID 4 (I): HA 4.285 4.285 3.849 0.436 RESID 4 (I): H 8.495 8.495 8.031 0.464 RESID 5 (T): HA 4.544 4.544 3.701 0.843 RESID 5 (T): H 8.460 8.460 8.292 0.168 RESID 6 (T): HA 4.461 4.461 4.561 -0.100 RESID 6 (T): H 8.376 8.376 8.056 0.320 RESID 7 (I): HA 4.228 4.228 3.261 0.967 RESID 7 (I): H 8.290 8.290 7.875 0.415 RESID 8 (H): HA 4.848 4.848 3.767 1.081 RESID 8 (H): H 8.793 8.793 7.695 1.098 RESID 9 (N): HA 4.787 4.787 4.329 0.458 RESID 9 (N): H 8.659 8.659 7.981 0.678 RESID 10 (L): HA 4.377 4.377 4.363 0.014 RESID 10 (L): H 8.448 8.448 7.340 1.108 RESID 11 (F): HA 4.702 4.702 4.539 0.163 RESID 11 (F): H 8.549 8.549 7.730 0.819 RESID 12 (R): HA 4.374 4.374 4.059 0.315 RESID 12 (R): H 8.233 8.233 8.913 -0.680 RESID 13 (K): HA 4.371 4.371 4.298 0.073 RESID 13 (K): H 8.466 8.466 7.858 0.608 RESID 14 (L): HA 4.544 4.544 4.677 -0.133 RESID 14 (L): H 8.552 8.552 7.862 0.690 RESID 15 (T): HA 4.416 4.416 2.657 1.759 RESID 15 (T): H 8.307 8.307 8.028 0.279 RESID 16 (H): HA 4.845 4.845 4.883 -0.038 RESID 16 (H): H 8.698 8.698 8.075 0.623 RESID 17 (R): HA 4.392 4.392 4.276 0.116 RESID 17 (R): H 8.659 8.659 8.508 0.151 RESID 18 (L): HA 4.377 4.377 4.222 0.155 RESID 18 (L): H 8.474 8.474 7.635 0.839 RESID 19 (F): HA 4.720 4.720 4.027 0.693 RESID 19 (F): H 8.394 8.394 7.659 0.735 RESID 20 (R): HA 4.380 4.380 4.578 -0.198 RESID 20 (R): H 8.403 8.403 7.449 0.955 RESID 21 (R): HA 4.285 4.285 4.326 -0.041 RESID 21 (R): H 8.546 8.546 7.893 0.653 RESID 22 (N): HA 4.744 4.744 4.823 -0.079 RESID 22 (N): H 8.659 8.659 8.150 0.509 RESID 23 (F): HA 4.670 4.670 4.926 -0.256 RESID 23 (F): H 8.412 8.412 8.250 0.162 RESID 24 (G): H 8.477 8.477 8.100 0.377 RESID 25 (Y): HA 4.783 4.783 4.835 -0.052 RESID 25 (Y): H 8.182 8.182 8.323 -0.141 RESID 26 (T): HA 4.416 4.416 4.428 -0.012 RESID 26 (T): H 8.307 8.307 8.731 -0.424 RESID 27 (L): HA 4.488 4.488 4.286 0.202 RESID 27 (L): H 8.436 8.436 7.629 0.807 N HA C CA CB H RESID 3 (E): ----- 0.188 ----- ----- ----- 0.169 RESID 4 (I): ----- 0.436 ----- ----- ----- 0.464 RESID 5 (T): ----- 0.843 ----- ----- ----- 0.168 RESID 6 (T): ----- -0.100 ----- ----- ----- 0.320 RESID 7 (I): ----- 0.967 ----- ----- ----- 0.415 RESID 8 (H): ----- 1.081 ----- ----- ----- 1.098 RESID 9 (N): ----- 0.458 ----- ----- ----- 0.678 RESID 10 (L): ----- 0.014 ----- ----- ----- 1.108 RESID 11 (F): ----- 0.163 ----- ----- ----- 0.819 RESID 12 (R): ----- 0.315 ----- ----- ----- -0.680 RESID 13 (K): ----- 0.073 ----- ----- ----- 0.608 RESID 14 (L): ----- -0.133 ----- ----- ----- 0.690 RESID 15 (T): ----- 1.759 ----- ----- ----- 0.279 RESID 16 (H): ----- -0.038 ----- ----- ----- 0.623 RESID 17 (R): ----- 0.116 ----- ----- ----- 0.151 RESID 18 (L): ----- 0.155 ----- ----- ----- 0.839 RESID 19 (F): ----- 0.693 ----- ----- ----- 0.735 RESID 20 (R): ----- -0.198 ----- ----- ----- 0.955 RESID 21 (R): ----- -0.041 ----- ----- ----- 0.653 RESID 22 (N): ----- -0.079 ----- ----- ----- 0.509 RESID 23 (F): ----- -0.256 ----- ----- ----- 0.162 RESID 24 (G): ----- ----- ----- ----- ----- 0.377 RESID 25 (Y): ----- -0.052 ----- ----- ----- -0.141 RESID 26 (T): ----- -0.012 ----- ----- ----- -0.424 RESID 27 (L): ----- 0.202 ----- ----- ----- 0.807 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.523 ppm Count: 27 Average Difference: -0.268 +/- 0.457 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: 0.616 ppm Count: 26 Average Difference: -0.451 +/- 0.429 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.708 4.708 4.611 0.097 RESID 2 (Y): H 8.901 8.901 8.105 0.796 RESID 3 (E): HA 4.474 4.474 4.157 0.317 RESID 3 (E): H 8.555 8.555 8.296 0.259 RESID 4 (I): HA 4.285 4.285 4.236 0.049 RESID 4 (I): H 8.495 8.495 7.836 0.659 RESID 5 (T): HA 4.544 4.544 3.869 0.675 RESID 5 (T): H 8.460 8.460 7.921 0.539 RESID 6 (T): HA 4.461 4.461 4.407 0.054 RESID 6 (T): H 8.376 8.376 7.461 0.915 RESID 7 (I): HA 4.228 4.228 3.281 0.947 RESID 7 (I): H 8.290 8.290 7.833 0.457 RESID 8 (H): HA 4.848 4.848 4.082 0.766 RESID 8 (H): H 8.793 8.793 7.764 1.029 RESID 9 (N): HA 4.787 4.787 4.339 0.448 RESID 9 (N): H 8.659 8.659 8.092 0.567 RESID 10 (L): HA 4.377 4.377 4.297 0.080 RESID 10 (L): H 8.448 8.448 7.344 1.104 RESID 11 (F): HA 4.702 4.702 4.571 0.131 RESID 11 (F): H 8.549 8.549 8.139 0.410 RESID 12 (R): HA 4.374 4.374 4.046 0.328 RESID 12 (R): H 8.233 8.233 8.955 -0.722 RESID 13 (K): HA 4.371 4.371 4.335 0.036 RESID 13 (K): H 8.466 8.466 7.961 0.505 RESID 14 (L): HA 4.544 4.544 4.623 -0.079 RESID 14 (L): H 8.552 8.552 7.889 0.663 RESID 15 (T): HA 4.416 4.416 2.517 1.899 RESID 15 (T): H 8.307 8.307 7.941 0.366 RESID 16 (H): HA 4.845 4.845 4.800 0.045 RESID 16 (H): H 8.698 8.698 7.376 1.322 RESID 17 (R): HA 4.392 4.392 4.238 0.154 RESID 17 (R): H 8.659 8.659 8.634 0.025 RESID 18 (L): HA 4.377 4.377 4.535 -0.158 RESID 18 (L): H 8.474 8.474 7.322 1.152 RESID 19 (F): HA 4.720 4.720 3.798 0.922 RESID 19 (F): H 8.394 8.394 8.278 0.116 RESID 20 (R): HA 4.380 4.380 4.419 -0.039 RESID 20 (R): H 8.403 8.403 7.782 0.621 RESID 21 (R): HA 4.285 4.285 4.235 0.050 RESID 21 (R): H 8.546 8.546 7.597 0.949 RESID 22 (N): HA 4.744 4.744 4.788 -0.044 RESID 22 (N): H 8.659 8.659 8.028 0.631 RESID 23 (F): HA 4.670 4.670 4.913 -0.243 RESID 23 (F): H 8.412 8.412 7.844 0.568 RESID 24 (G): H 8.477 8.477 8.133 0.344 RESID 25 (Y): HA 4.783 4.783 4.843 -0.060 RESID 25 (Y): H 8.182 8.182 8.299 -0.117 RESID 26 (T): HA 4.416 4.416 4.366 0.050 RESID 26 (T): H 8.307 8.307 8.851 -0.544 RESID 27 (L): HA 4.488 4.488 4.467 0.021 RESID 27 (L): H 8.436 8.436 7.676 0.760 N HA C CA CB H RESID 3 (E): ----- 0.317 ----- ----- ----- 0.259 RESID 4 (I): ----- 0.049 ----- ----- ----- 0.659 RESID 5 (T): ----- 0.675 ----- ----- ----- 0.539 RESID 6 (T): ----- 0.054 ----- ----- ----- 0.915 RESID 7 (I): ----- 0.947 ----- ----- ----- 0.457 RESID 8 (H): ----- 0.766 ----- ----- ----- 1.029 RESID 9 (N): ----- 0.448 ----- ----- ----- 0.567 RESID 10 (L): ----- 0.080 ----- ----- ----- 1.104 RESID 11 (F): ----- 0.131 ----- ----- ----- 0.410 RESID 12 (R): ----- 0.328 ----- ----- ----- -0.722 RESID 13 (K): ----- 0.036 ----- ----- ----- 0.505 RESID 14 (L): ----- -0.079 ----- ----- ----- 0.663 RESID 15 (T): ----- 1.899 ----- ----- ----- 0.366 RESID 16 (H): ----- 0.045 ----- ----- ----- 1.322 RESID 17 (R): ----- 0.154 ----- ----- ----- 0.025 RESID 18 (L): ----- -0.158 ----- ----- ----- 1.152 RESID 19 (F): ----- 0.922 ----- ----- ----- 0.116 RESID 20 (R): ----- -0.039 ----- ----- ----- 0.621 RESID 21 (R): ----- 0.050 ----- ----- ----- 0.949 RESID 22 (N): ----- -0.044 ----- ----- ----- 0.631 RESID 23 (F): ----- -0.243 ----- ----- ----- 0.568 RESID 24 (G): ----- ----- ----- ----- ----- 0.344 RESID 25 (Y): ----- -0.060 ----- ----- ----- -0.117 RESID 26 (T): ----- 0.050 ----- ----- ----- -0.544 RESID 27 (L): ----- 0.021 ----- ----- ----- 0.760 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: 27 Average Difference: -0.254 +/- 0.453 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: 0.699 ppm Count: 26 Average Difference: -0.514 +/- 0.482 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.708 4.708 4.427 0.281 RESID 2 (Y): H 8.901 8.901 8.181 0.720 RESID 3 (E): HA 4.474 4.474 4.068 0.406 RESID 3 (E): H 8.555 8.555 8.236 0.319 RESID 4 (I): HA 4.285 4.285 4.221 0.064 RESID 4 (I): H 8.495 8.495 7.737 0.758 RESID 5 (T): HA 4.544 4.544 3.863 0.681 RESID 5 (T): H 8.460 8.460 7.962 0.498 RESID 6 (T): HA 4.461 4.461 4.494 -0.033 RESID 6 (T): H 8.376 8.376 7.475 0.901 RESID 7 (I): HA 4.228 4.228 3.294 0.934 RESID 7 (I): H 8.290 8.290 7.842 0.448 RESID 8 (H): HA 4.848 4.848 4.211 0.637 RESID 8 (H): H 8.793 8.793 7.920 0.873 RESID 9 (N): HA 4.787 4.787 4.388 0.399 RESID 9 (N): H 8.659 8.659 8.160 0.499 RESID 10 (L): HA 4.377 4.377 4.298 0.079 RESID 10 (L): H 8.448 8.448 6.982 1.466 RESID 11 (F): HA 4.702 4.702 4.636 0.066 RESID 11 (F): H 8.549 8.549 8.196 0.353 RESID 12 (R): HA 4.374 4.374 3.903 0.471 RESID 12 (R): H 8.233 8.233 8.730 -0.497 RESID 13 (K): HA 4.371 4.371 4.206 0.165 RESID 13 (K): H 8.466 8.466 7.510 0.956 RESID 14 (L): HA 4.544 4.544 4.486 0.058 RESID 14 (L): H 8.552 8.552 8.192 0.360 RESID 15 (T): HA 4.416 4.416 2.669 1.747 RESID 15 (T): H 8.307 8.307 7.893 0.414 RESID 16 (H): HA 4.845 4.845 4.790 0.055 RESID 16 (H): H 8.698 8.698 7.590 1.108 RESID 17 (R): HA 4.392 4.392 4.253 0.139 RESID 17 (R): H 8.659 8.659 8.625 0.034 RESID 18 (L): HA 4.377 4.377 4.705 -0.328 RESID 18 (L): H 8.474 8.474 7.581 0.893 RESID 19 (F): HA 4.720 4.720 4.932 -0.212 RESID 19 (F): H 8.394 8.394 7.820 0.574 RESID 20 (R): HA 4.380 4.380 4.966 -0.586 RESID 20 (R): H 8.403 8.403 8.005 0.398 RESID 21 (R): HA 4.285 4.285 4.052 0.233 RESID 21 (R): H 8.546 8.546 7.972 0.574 RESID 22 (N): HA 4.744 4.744 4.689 0.055 RESID 22 (N): H 8.659 8.659 7.955 0.704 RESID 23 (F): HA 4.670 4.670 4.937 -0.267 RESID 23 (F): H 8.412 8.412 6.684 1.728 RESID 24 (G): H 8.477 8.477 8.418 0.059 RESID 25 (Y): HA 4.783 4.783 5.062 -0.279 RESID 25 (Y): H 8.182 8.182 8.070 0.112 RESID 26 (T): HA 4.416 4.416 4.043 0.373 RESID 26 (T): H 8.307 8.307 8.447 -0.140 RESID 27 (L): HA 4.488 4.488 3.947 0.541 RESID 27 (L): H 8.436 8.436 8.053 0.383 N HA C CA CB H RESID 3 (E): ----- 0.406 ----- ----- ----- 0.319 RESID 4 (I): ----- 0.064 ----- ----- ----- 0.758 RESID 5 (T): ----- 0.681 ----- ----- ----- 0.498 RESID 6 (T): ----- -0.033 ----- ----- ----- 0.901 RESID 7 (I): ----- 0.934 ----- ----- ----- 0.448 RESID 8 (H): ----- 0.637 ----- ----- ----- 0.873 RESID 9 (N): ----- 0.399 ----- ----- ----- 0.499 RESID 10 (L): ----- 0.079 ----- ----- ----- 1.466 RESID 11 (F): ----- 0.066 ----- ----- ----- 0.353 RESID 12 (R): ----- 0.471 ----- ----- ----- -0.497 RESID 13 (K): ----- 0.165 ----- ----- ----- 0.956 RESID 14 (L): ----- 0.058 ----- ----- ----- 0.360 RESID 15 (T): ----- 1.747 ----- ----- ----- 0.414 RESID 16 (H): ----- 0.055 ----- ----- ----- 1.108 RESID 17 (R): ----- 0.139 ----- ----- ----- 0.034 RESID 18 (L): ----- -0.328 ----- ----- ----- 0.893 RESID 19 (F): ----- -0.212 ----- ----- ----- 0.574 RESID 20 (R): ----- -0.586 ----- ----- ----- 0.398 RESID 21 (R): ----- 0.233 ----- ----- ----- 0.574 RESID 22 (N): ----- 0.055 ----- ----- ----- 0.704 RESID 23 (F): ----- -0.267 ----- ----- ----- 1.728 RESID 24 (G): ----- ----- ----- ----- ----- 0.059 RESID 25 (Y): ----- -0.279 ----- ----- ----- 0.112 RESID 26 (T): ----- 0.373 ----- ----- ----- -0.140 RESID 27 (L): ----- 0.541 ----- ----- ----- 0.383 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.502 ppm Count: 27 Average Difference: -0.233 +/- 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: 0.726 ppm Count: 26 Average Difference: -0.558 +/- 0.475 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.708 4.708 4.472 0.236 RESID 2 (Y): H 8.901 8.901 8.217 0.684 RESID 3 (E): HA 4.474 4.474 4.057 0.417 RESID 3 (E): H 8.555 8.555 8.235 0.320 RESID 4 (I): HA 4.285 4.285 4.121 0.164 RESID 4 (I): H 8.495 8.495 7.615 0.880 RESID 5 (T): HA 4.544 4.544 3.794 0.750 RESID 5 (T): H 8.460 8.460 8.178 0.282 RESID 6 (T): HA 4.461 4.461 4.455 0.006 RESID 6 (T): H 8.376 8.376 7.468 0.908 RESID 7 (I): HA 4.228 4.228 3.328 0.900 RESID 7 (I): H 8.290 8.290 7.890 0.400 RESID 8 (H): HA 4.848 4.848 4.173 0.675 RESID 8 (H): H 8.793 8.793 7.857 0.936 RESID 9 (N): HA 4.787 4.787 4.357 0.430 RESID 9 (N): H 8.659 8.659 8.127 0.532 RESID 10 (L): HA 4.377 4.377 4.318 0.059 RESID 10 (L): H 8.448 8.448 7.316 1.132 RESID 11 (F): HA 4.702 4.702 4.511 0.191 RESID 11 (F): H 8.549 8.549 8.122 0.427 RESID 12 (R): HA 4.374 4.374 3.925 0.449 RESID 12 (R): H 8.233 8.233 8.682 -0.449 RESID 13 (K): HA 4.371 4.371 4.180 0.191 RESID 13 (K): H 8.466 8.466 7.455 1.011 RESID 14 (L): HA 4.544 4.544 4.528 0.016 RESID 14 (L): H 8.552 8.552 8.190 0.362 RESID 15 (T): HA 4.416 4.416 2.653 1.763 RESID 15 (T): H 8.307 8.307 7.995 0.312 RESID 16 (H): HA 4.845 4.845 4.779 0.066 RESID 16 (H): H 8.698 8.698 7.586 1.112 RESID 17 (R): HA 4.392 4.392 4.314 0.078 RESID 17 (R): H 8.659 8.659 8.701 -0.042 RESID 18 (L): HA 4.377 4.377 4.609 -0.232 RESID 18 (L): H 8.474 8.474 7.531 0.943 RESID 19 (F): HA 4.720 4.720 4.944 -0.224 RESID 19 (F): H 8.394 8.394 7.911 0.483 RESID 20 (R): HA 4.380 4.380 4.910 -0.530 RESID 20 (R): H 8.403 8.403 7.708 0.695 RESID 21 (R): HA 4.285 4.285 4.010 0.275 RESID 21 (R): H 8.546 8.546 8.170 0.376 RESID 22 (N): HA 4.744 4.744 4.611 0.133 RESID 22 (N): H 8.659 8.659 7.881 0.778 RESID 23 (F): HA 4.670 4.670 4.833 -0.163 RESID 23 (F): H 8.412 8.412 6.612 1.800 RESID 24 (G): H 8.477 8.477 8.209 0.268 RESID 25 (Y): HA 4.783 4.783 5.122 -0.339 RESID 25 (Y): H 8.182 8.182 8.262 -0.080 RESID 26 (T): HA 4.416 4.416 4.208 0.208 RESID 26 (T): H 8.307 8.307 8.675 -0.368 RESID 27 (L): HA 4.488 4.488 4.343 0.145 RESID 27 (L): H 8.436 8.436 8.217 0.219 N HA C CA CB H RESID 3 (E): ----- 0.417 ----- ----- ----- 0.320 RESID 4 (I): ----- 0.164 ----- ----- ----- 0.880 RESID 5 (T): ----- 0.750 ----- ----- ----- 0.282 RESID 6 (T): ----- 0.006 ----- ----- ----- 0.908 RESID 7 (I): ----- 0.900 ----- ----- ----- 0.400 RESID 8 (H): ----- 0.675 ----- ----- ----- 0.936 RESID 9 (N): ----- 0.430 ----- ----- ----- 0.532 RESID 10 (L): ----- 0.059 ----- ----- ----- 1.132 RESID 11 (F): ----- 0.191 ----- ----- ----- 0.427 RESID 12 (R): ----- 0.449 ----- ----- ----- -0.449 RESID 13 (K): ----- 0.191 ----- ----- ----- 1.011 RESID 14 (L): ----- 0.016 ----- ----- ----- 0.362 RESID 15 (T): ----- 1.763 ----- ----- ----- 0.312 RESID 16 (H): ----- 0.066 ----- ----- ----- 1.112 RESID 17 (R): ----- 0.078 ----- ----- ----- -0.042 RESID 18 (L): ----- -0.232 ----- ----- ----- 0.943 RESID 19 (F): ----- -0.224 ----- ----- ----- 0.483 RESID 20 (R): ----- -0.530 ----- ----- ----- 0.695 RESID 21 (R): ----- 0.275 ----- ----- ----- 0.376 RESID 22 (N): ----- 0.133 ----- ----- ----- 0.778 RESID 23 (F): ----- -0.163 ----- ----- ----- 1.800 RESID 24 (G): ----- ----- ----- ----- ----- 0.268 RESID 25 (Y): ----- -0.339 ----- ----- ----- -0.080 RESID 26 (T): ----- 0.208 ----- ----- ----- -0.368 RESID 27 (L): ----- 0.145 ----- ----- ----- 0.219 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.493 ppm Count: 27 Average Difference: -0.234 +/- 0.442 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: 0.723 ppm Count: 26 Average Difference: -0.535 +/- 0.495 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.708 4.708 4.644 0.064 RESID 2 (Y): H 8.901 8.901 8.080 0.821 RESID 3 (E): HA 4.474 4.474 4.022 0.452 RESID 3 (E): H 8.555 8.555 8.264 0.291 RESID 4 (I): HA 4.285 4.285 4.160 0.125 RESID 4 (I): H 8.495 8.495 7.711 0.784 RESID 5 (T): HA 4.544 4.544 3.859 0.685 RESID 5 (T): H 8.460 8.460 8.256 0.204 RESID 6 (T): HA 4.461 4.461 4.520 -0.059 RESID 6 (T): H 8.376 8.376 7.389 0.987 RESID 7 (I): HA 4.228 4.228 3.307 0.921 RESID 7 (I): H 8.290 8.290 7.963 0.327 RESID 8 (H): HA 4.848 4.848 4.308 0.540 RESID 8 (H): H 8.793 8.793 7.905 0.888 RESID 9 (N): HA 4.787 4.787 4.439 0.348 RESID 9 (N): H 8.659 8.659 8.122 0.537 RESID 10 (L): HA 4.377 4.377 4.260 0.117 RESID 10 (L): H 8.448 8.448 7.402 1.046 RESID 11 (F): HA 4.702 4.702 4.508 0.194 RESID 11 (F): H 8.549 8.549 8.216 0.333 RESID 12 (R): HA 4.374 4.374 3.981 0.393 RESID 12 (R): H 8.233 8.233 8.965 -0.732 RESID 13 (K): HA 4.371 4.371 4.301 0.070 RESID 13 (K): H 8.466 8.466 7.681 0.785 RESID 14 (L): HA 4.544 4.544 4.610 -0.066 RESID 14 (L): H 8.552 8.552 7.908 0.644 RESID 15 (T): HA 4.416 4.416 2.124 2.292 RESID 15 (T): H 8.307 8.307 7.943 0.364 RESID 16 (H): HA 4.845 4.845 4.649 0.196 RESID 16 (H): H 8.698 8.698 7.566 1.132 RESID 17 (R): HA 4.392 4.392 4.228 0.164 RESID 17 (R): H 8.659 8.659 8.745 -0.086 RESID 18 (L): HA 4.377 4.377 4.684 -0.307 RESID 18 (L): H 8.474 8.474 7.717 0.757 RESID 19 (F): HA 4.720 4.720 4.838 -0.118 RESID 19 (F): H 8.394 8.394 8.050 0.344 RESID 20 (R): HA 4.380 4.380 5.119 -0.739 RESID 20 (R): H 8.403 8.403 7.787 0.616 RESID 21 (R): HA 4.285 4.285 4.062 0.223 RESID 21 (R): H 8.546 8.546 7.434 1.112 RESID 22 (N): HA 4.744 4.744 4.669 0.075 RESID 22 (N): H 8.659 8.659 7.983 0.676 RESID 23 (F): HA 4.670 4.670 4.913 -0.243 RESID 23 (F): H 8.412 8.412 6.845 1.567 RESID 24 (G): H 8.477 8.477 8.513 -0.036 RESID 25 (Y): HA 4.783 4.783 4.975 -0.192 RESID 25 (Y): H 8.182 8.182 8.077 0.105 RESID 26 (T): HA 4.416 4.416 4.188 0.228 RESID 26 (T): H 8.307 8.307 8.730 -0.423 RESID 27 (L): HA 4.488 4.488 4.370 0.118 RESID 27 (L): H 8.436 8.436 8.365 0.071 N HA C CA CB H RESID 3 (E): ----- 0.452 ----- ----- ----- 0.291 RESID 4 (I): ----- 0.125 ----- ----- ----- 0.784 RESID 5 (T): ----- 0.685 ----- ----- ----- 0.204 RESID 6 (T): ----- -0.059 ----- ----- ----- 0.987 RESID 7 (I): ----- 0.921 ----- ----- ----- 0.327 RESID 8 (H): ----- 0.540 ----- ----- ----- 0.888 RESID 9 (N): ----- 0.348 ----- ----- ----- 0.537 RESID 10 (L): ----- 0.117 ----- ----- ----- 1.046 RESID 11 (F): ----- 0.194 ----- ----- ----- 0.333 RESID 12 (R): ----- 0.393 ----- ----- ----- -0.732 RESID 13 (K): ----- 0.070 ----- ----- ----- 0.785 RESID 14 (L): ----- -0.066 ----- ----- ----- 0.644 RESID 15 (T): ----- 2.292 ----- ----- ----- 0.364 RESID 16 (H): ----- 0.196 ----- ----- ----- 1.132 RESID 17 (R): ----- 0.164 ----- ----- ----- -0.086 RESID 18 (L): ----- -0.307 ----- ----- ----- 0.757 RESID 19 (F): ----- -0.118 ----- ----- ----- 0.344 RESID 20 (R): ----- -0.739 ----- ----- ----- 0.616 RESID 21 (R): ----- 0.223 ----- ----- ----- 1.112 RESID 22 (N): ----- 0.075 ----- ----- ----- 0.676 RESID 23 (F): ----- -0.243 ----- ----- ----- 1.567 RESID 24 (G): ----- ----- ----- ----- ----- -0.036 RESID 25 (Y): ----- -0.192 ----- ----- ----- 0.105 RESID 26 (T): ----- 0.228 ----- ----- ----- -0.423 RESID 27 (L): ----- 0.118 ----- ----- ----- 0.071 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.564 ppm Count: 27 Average Difference: -0.228 +/- 0.526 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: 0.712 ppm Count: 26 Average Difference: -0.504 +/- 0.513 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.708 4.708 4.555 0.153 RESID 2 (Y): H 8.901 8.901 8.028 0.873 RESID 3 (E): HA 4.474 4.474 4.069 0.405 RESID 3 (E): H 8.555 8.555 8.216 0.339 RESID 4 (I): HA 4.285 4.285 4.197 0.088 RESID 4 (I): H 8.495 8.495 7.770 0.725 RESID 5 (T): HA 4.544 4.544 3.844 0.700 RESID 5 (T): H 8.460 8.460 8.000 0.460 RESID 6 (T): HA 4.461 4.461 4.433 0.028 RESID 6 (T): H 8.376 8.376 7.440 0.936 RESID 7 (I): HA 4.228 4.228 3.311 0.917 RESID 7 (I): H 8.290 8.290 7.907 0.383 RESID 8 (H): HA 4.848 4.848 4.288 0.560 RESID 8 (H): H 8.793 8.793 7.813 0.980 RESID 9 (N): HA 4.787 4.787 4.438 0.349 RESID 9 (N): H 8.659 8.659 8.205 0.454 RESID 10 (L): HA 4.377 4.377 4.275 0.102 RESID 10 (L): H 8.448 8.448 7.359 1.089 RESID 11 (F): HA 4.702 4.702 4.473 0.229 RESID 11 (F): H 8.549 8.549 8.117 0.432 RESID 12 (R): HA 4.374 4.374 3.979 0.395 RESID 12 (R): H 8.233 8.233 9.033 -0.800 RESID 13 (K): HA 4.371 4.371 4.303 0.068 RESID 13 (K): H 8.466 8.466 7.411 1.055 RESID 14 (L): HA 4.544 4.544 4.595 -0.051 RESID 14 (L): H 8.552 8.552 7.931 0.621 RESID 15 (T): HA 4.416 4.416 2.215 2.201 RESID 15 (T): H 8.307 8.307 7.941 0.366 RESID 16 (H): HA 4.845 4.845 4.727 0.118 RESID 16 (H): H 8.698 8.698 7.640 1.058 RESID 17 (R): HA 4.392 4.392 4.260 0.132 RESID 17 (R): H 8.659 8.659 8.672 -0.013 RESID 18 (L): HA 4.377 4.377 4.670 -0.293 RESID 18 (L): H 8.474 8.474 7.608 0.866 RESID 19 (F): HA 4.720 4.720 4.856 -0.136 RESID 19 (F): H 8.394 8.394 8.162 0.232 RESID 20 (R): HA 4.380 4.380 5.082 -0.702 RESID 20 (R): H 8.403 8.403 7.914 0.489 RESID 21 (R): HA 4.285 4.285 3.981 0.304 RESID 21 (R): H 8.546 8.546 7.480 1.066 RESID 22 (N): HA 4.744 4.744 4.655 0.089 RESID 22 (N): H 8.659 8.659 7.959 0.700 RESID 23 (F): HA 4.670 4.670 4.904 -0.234 RESID 23 (F): H 8.412 8.412 6.707 1.705 RESID 24 (G): H 8.477 8.477 8.386 0.091 RESID 25 (Y): HA 4.783 4.783 5.090 -0.307 RESID 25 (Y): H 8.182 8.182 8.072 0.110 RESID 26 (T): HA 4.416 4.416 4.106 0.310 RESID 26 (T): H 8.307 8.307 8.590 -0.283 RESID 27 (L): HA 4.488 4.488 4.210 0.278 RESID 27 (L): H 8.436 8.436 8.336 0.100 N HA C CA CB H RESID 3 (E): ----- 0.405 ----- ----- ----- 0.339 RESID 4 (I): ----- 0.088 ----- ----- ----- 0.725 RESID 5 (T): ----- 0.700 ----- ----- ----- 0.460 RESID 6 (T): ----- 0.028 ----- ----- ----- 0.936 RESID 7 (I): ----- 0.917 ----- ----- ----- 0.383 RESID 8 (H): ----- 0.560 ----- ----- ----- 0.980 RESID 9 (N): ----- 0.349 ----- ----- ----- 0.454 RESID 10 (L): ----- 0.102 ----- ----- ----- 1.089 RESID 11 (F): ----- 0.229 ----- ----- ----- 0.432 RESID 12 (R): ----- 0.395 ----- ----- ----- -0.800 RESID 13 (K): ----- 0.068 ----- ----- ----- 1.055 RESID 14 (L): ----- -0.051 ----- ----- ----- 0.621 RESID 15 (T): ----- 2.201 ----- ----- ----- 0.366 RESID 16 (H): ----- 0.118 ----- ----- ----- 1.058 RESID 17 (R): ----- 0.132 ----- ----- ----- -0.013 RESID 18 (L): ----- -0.293 ----- ----- ----- 0.866 RESID 19 (F): ----- -0.136 ----- ----- ----- 0.232 RESID 20 (R): ----- -0.702 ----- ----- ----- 0.489 RESID 21 (R): ----- 0.304 ----- ----- ----- 1.066 RESID 22 (N): ----- 0.089 ----- ----- ----- 0.700 RESID 23 (F): ----- -0.234 ----- ----- ----- 1.705 RESID 24 (G): ----- ----- ----- ----- ----- 0.091 RESID 25 (Y): ----- -0.307 ----- ----- ----- 0.110 RESID 26 (T): ----- 0.310 ----- ----- ----- -0.283 RESID 27 (L): ----- 0.278 ----- ----- ----- 0.100 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.555 ppm Count: 27 Average Difference: -0.236 +/- 0.512 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: 0.740 ppm Count: 26 Average Difference: -0.540 +/- 0.517 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.708 4.708 4.797 -0.089 RESID 2 (Y): H 8.901 8.901 8.414 0.487 RESID 3 (E): HA 4.474 4.474 3.995 0.479 RESID 3 (E): H 8.555 8.555 8.271 0.284 RESID 4 (I): HA 4.285 4.285 4.139 0.146 RESID 4 (I): H 8.495 8.495 7.825 0.670 RESID 5 (T): HA 4.544 4.544 3.825 0.719 RESID 5 (T): H 8.460 8.460 7.906 0.554 RESID 6 (T): HA 4.461 4.461 4.564 -0.103 RESID 6 (T): H 8.376 8.376 7.742 0.634 RESID 7 (I): HA 4.228 4.228 3.252 0.976 RESID 7 (I): H 8.290 8.290 7.925 0.365 RESID 8 (H): HA 4.848 4.848 4.143 0.705 RESID 8 (H): H 8.793 8.793 7.659 1.134 RESID 9 (N): HA 4.787 4.787 4.371 0.416 RESID 9 (N): H 8.659 8.659 8.003 0.656 RESID 10 (L): HA 4.377 4.377 4.439 -0.062 RESID 10 (L): H 8.448 8.448 7.352 1.096 RESID 11 (F): HA 4.702 4.702 4.655 0.047 RESID 11 (F): H 8.549 8.549 8.009 0.540 RESID 12 (R): HA 4.374 4.374 4.065 0.309 RESID 12 (R): H 8.233 8.233 8.809 -0.576 RESID 13 (K): HA 4.371 4.371 4.187 0.184 RESID 13 (K): H 8.466 8.466 7.853 0.613 RESID 14 (L): HA 4.544 4.544 4.537 0.007 RESID 14 (L): H 8.552 8.552 8.203 0.349 RESID 15 (T): HA 4.416 4.416 2.614 1.802 RESID 15 (T): H 8.307 8.307 7.983 0.324 RESID 16 (H): HA 4.845 4.845 4.922 -0.077 RESID 16 (H): H 8.698 8.698 7.580 1.118 RESID 17 (R): HA 4.392 4.392 4.232 0.160 RESID 17 (R): H 8.659 8.659 8.527 0.132 RESID 18 (L): HA 4.377 4.377 4.609 -0.232 RESID 18 (L): H 8.474 8.474 7.567 0.907 RESID 19 (F): HA 4.720 4.720 4.727 -0.007 RESID 19 (F): H 8.394 8.394 7.815 0.579 RESID 20 (R): HA 4.380 4.380 4.887 -0.507 RESID 20 (R): H 8.403 8.403 8.051 0.352 RESID 21 (R): HA 4.285 4.285 4.285 0.000 RESID 21 (R): H 8.546 8.546 7.776 0.770 RESID 22 (N): HA 4.744 4.744 4.745 -0.001 RESID 22 (N): H 8.659 8.659 7.856 0.803 RESID 23 (F): HA 4.670 4.670 4.866 -0.196 RESID 23 (F): H 8.412 8.412 6.723 1.689 RESID 24 (G): H 8.477 8.477 8.874 -0.397 RESID 25 (Y): HA 4.783 4.783 4.445 0.338 RESID 25 (Y): H 8.182 8.182 8.226 -0.044 RESID 26 (T): HA 4.416 4.416 4.160 0.256 RESID 26 (T): H 8.307 8.307 8.943 -0.636 RESID 27 (L): HA 4.488 4.488 4.181 0.307 RESID 27 (L): H 8.436 8.436 7.677 0.759 N HA C CA CB H RESID 3 (E): ----- 0.479 ----- ----- ----- 0.284 RESID 4 (I): ----- 0.146 ----- ----- ----- 0.670 RESID 5 (T): ----- 0.719 ----- ----- ----- 0.554 RESID 6 (T): ----- -0.103 ----- ----- ----- 0.634 RESID 7 (I): ----- 0.976 ----- ----- ----- 0.365 RESID 8 (H): ----- 0.705 ----- ----- ----- 1.134 RESID 9 (N): ----- 0.416 ----- ----- ----- 0.656 RESID 10 (L): ----- -0.062 ----- ----- ----- 1.096 RESID 11 (F): ----- 0.047 ----- ----- ----- 0.540 RESID 12 (R): ----- 0.309 ----- ----- ----- -0.576 RESID 13 (K): ----- 0.184 ----- ----- ----- 0.613 RESID 14 (L): ----- 0.007 ----- ----- ----- 0.349 RESID 15 (T): ----- 1.802 ----- ----- ----- 0.324 RESID 16 (H): ----- -0.077 ----- ----- ----- 1.118 RESID 17 (R): ----- 0.160 ----- ----- ----- 0.132 RESID 18 (L): ----- -0.232 ----- ----- ----- 0.907 RESID 19 (F): ----- -0.007 ----- ----- ----- 0.579 RESID 20 (R): ----- -0.507 ----- ----- ----- 0.352 RESID 21 (R): ----- 0.000 ----- ----- ----- 0.770 RESID 22 (N): ----- -0.001 ----- ----- ----- 0.803 RESID 23 (F): ----- -0.196 ----- ----- ----- 1.689 RESID 24 (G): ----- ----- ----- ----- ----- -0.397 RESID 25 (Y): ----- 0.338 ----- ----- ----- -0.044 RESID 26 (T): ----- 0.256 ----- ----- ----- -0.636 RESID 27 (L): ----- 0.307 ----- ----- ----- 0.759 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 27 Average Difference: -0.228 +/- 0.448 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: 0.721 ppm Count: 26 Average Difference: -0.506 +/- 0.524 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.708 4.708 4.460 0.248 RESID 2 (Y): H 8.901 8.901 7.838 1.063 RESID 3 (E): HA 4.474 4.474 4.044 0.430 RESID 3 (E): H 8.555 8.555 8.285 0.270 RESID 4 (I): HA 4.285 4.285 4.199 0.086 RESID 4 (I): H 8.495 8.495 7.700 0.795 RESID 5 (T): HA 4.544 4.544 3.872 0.672 RESID 5 (T): H 8.460 8.460 7.975 0.485 RESID 6 (T): HA 4.461 4.461 4.498 -0.037 RESID 6 (T): H 8.376 8.376 7.484 0.892 RESID 7 (I): HA 4.228 4.228 3.310 0.918 RESID 7 (I): H 8.290 8.290 7.868 0.422 RESID 8 (H): HA 4.848 4.848 4.134 0.714 RESID 8 (H): H 8.793 8.793 7.867 0.926 RESID 9 (N): HA 4.787 4.787 4.380 0.407 RESID 9 (N): H 8.659 8.659 8.128 0.531 RESID 10 (L): HA 4.377 4.377 4.317 0.060 RESID 10 (L): H 8.448 8.448 7.164 1.284 RESID 11 (F): HA 4.702 4.702 4.653 0.049 RESID 11 (F): H 8.549 8.549 8.194 0.355 RESID 12 (R): HA 4.374 4.374 3.996 0.378 RESID 12 (R): H 8.233 8.233 8.959 -0.726 RESID 13 (K): HA 4.371 4.371 4.291 0.080 RESID 13 (K): H 8.466 8.466 7.810 0.656 RESID 14 (L): HA 4.544 4.544 4.616 -0.072 RESID 14 (L): H 8.552 8.552 7.889 0.663 RESID 15 (T): HA 4.416 4.416 2.365 2.051 RESID 15 (T): H 8.307 8.307 7.859 0.448 RESID 16 (H): HA 4.845 4.845 4.740 0.105 RESID 16 (H): H 8.698 8.698 7.564 1.134 RESID 17 (R): HA 4.392 4.392 4.021 0.371 RESID 17 (R): H 8.659 8.659 8.357 0.302 RESID 18 (L): HA 4.377 4.377 4.352 0.025 RESID 18 (L): H 8.474 8.474 7.679 0.795 RESID 19 (F): HA 4.720 4.720 4.544 0.176 RESID 19 (F): H 8.394 8.394 7.608 0.786 RESID 20 (R): HA 4.380 4.380 4.928 -0.548 RESID 20 (R): H 8.403 8.403 7.942 0.461 RESID 21 (R): HA 4.285 4.285 4.326 -0.041 RESID 21 (R): H 8.546 8.546 7.908 0.638 RESID 22 (N): HA 4.744 4.744 4.741 0.003 RESID 22 (N): H 8.659 8.659 8.257 0.402 RESID 23 (F): HA 4.670 4.670 4.934 -0.264 RESID 23 (F): H 8.412 8.412 6.805 1.607 RESID 24 (G): H 8.477 8.477 8.850 -0.373 RESID 25 (Y): HA 4.783 4.783 4.945 -0.162 RESID 25 (Y): H 8.182 8.182 8.326 -0.144 RESID 26 (T): HA 4.416 4.416 4.153 0.263 RESID 26 (T): H 8.307 8.307 8.733 -0.426 RESID 27 (L): HA 4.488 4.488 4.204 0.284 RESID 27 (L): H 8.436 8.436 7.998 0.438 N HA C CA CB H RESID 3 (E): ----- 0.430 ----- ----- ----- 0.270 RESID 4 (I): ----- 0.086 ----- ----- ----- 0.795 RESID 5 (T): ----- 0.672 ----- ----- ----- 0.485 RESID 6 (T): ----- -0.037 ----- ----- ----- 0.892 RESID 7 (I): ----- 0.918 ----- ----- ----- 0.422 RESID 8 (H): ----- 0.714 ----- ----- ----- 0.926 RESID 9 (N): ----- 0.407 ----- ----- ----- 0.531 RESID 10 (L): ----- 0.060 ----- ----- ----- 1.284 RESID 11 (F): ----- 0.049 ----- ----- ----- 0.355 RESID 12 (R): ----- 0.378 ----- ----- ----- -0.726 RESID 13 (K): ----- 0.080 ----- ----- ----- 0.656 RESID 14 (L): ----- -0.072 ----- ----- ----- 0.663 RESID 15 (T): ----- 2.051 ----- ----- ----- 0.448 RESID 16 (H): ----- 0.105 ----- ----- ----- 1.134 RESID 17 (R): ----- 0.371 ----- ----- ----- 0.302 RESID 18 (L): ----- 0.025 ----- ----- ----- 0.795 RESID 19 (F): ----- 0.176 ----- ----- ----- 0.786 RESID 20 (R): ----- -0.548 ----- ----- ----- 0.461 RESID 21 (R): ----- -0.041 ----- ----- ----- 0.638 RESID 22 (N): ----- 0.003 ----- ----- ----- 0.402 RESID 23 (F): ----- -0.264 ----- ----- ----- 1.607 RESID 24 (G): ----- ----- ----- ----- ----- -0.373 RESID 25 (Y): ----- -0.162 ----- ----- ----- -0.144 RESID 26 (T): ----- 0.263 ----- ----- ----- -0.426 RESID 27 (L): ----- 0.284 ----- ----- ----- 0.438 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.530 ppm Count: 27 Average Difference: -0.256 +/- 0.473 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: 0.736 ppm Count: 26 Average Difference: -0.526 +/- 0.524 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.708 4.708 4.600 0.108 RESID 2 (Y): H 8.901 8.901 8.097 0.804 RESID 3 (E): HA 4.474 4.474 4.054 0.420 RESID 3 (E): H 8.555 8.555 8.277 0.278 RESID 4 (I): HA 4.285 4.285 4.128 0.157 RESID 4 (I): H 8.495 8.495 7.728 0.767 RESID 5 (T): HA 4.544 4.544 3.849 0.695 RESID 5 (T): H 8.460 8.460 7.997 0.463 RESID 6 (T): HA 4.461 4.461 4.420 0.041 RESID 6 (T): H 8.376 8.376 7.439 0.937 RESID 7 (I): HA 4.228 4.228 3.281 0.947 RESID 7 (I): H 8.290 8.290 7.812 0.478 RESID 8 (H): HA 4.848 4.848 4.000 0.848 RESID 8 (H): H 8.793 8.793 7.811 0.982 RESID 9 (N): HA 4.787 4.787 4.348 0.439 RESID 9 (N): H 8.659 8.659 8.101 0.558 RESID 10 (L): HA 4.377 4.377 4.331 0.046 RESID 10 (L): H 8.448 8.448 7.283 1.165 RESID 11 (F): HA 4.702 4.702 4.631 0.071 RESID 11 (F): H 8.549 8.549 7.967 0.582 RESID 12 (R): HA 4.374 4.374 4.163 0.211 RESID 12 (R): H 8.233 8.233 8.877 -0.644 RESID 13 (K): HA 4.371 4.371 4.258 0.113 RESID 13 (K): H 8.466 8.466 7.901 0.565 RESID 14 (L): HA 4.544 4.544 4.638 -0.094 RESID 14 (L): H 8.552 8.552 7.917 0.635 RESID 15 (T): HA 4.416 4.416 2.683 1.733 RESID 15 (T): H 8.307 8.307 7.996 0.311 RESID 16 (H): HA 4.845 4.845 4.947 -0.102 RESID 16 (H): H 8.698 8.698 7.673 1.025 RESID 17 (R): HA 4.392 4.392 4.250 0.142 RESID 17 (R): H 8.659 8.659 8.651 0.008 RESID 18 (L): HA 4.377 4.377 4.639 -0.262 RESID 18 (L): H 8.474 8.474 7.509 0.965 RESID 19 (F): HA 4.720 4.720 4.649 0.071 RESID 19 (F): H 8.394 8.394 8.015 0.379 RESID 20 (R): HA 4.380 4.380 5.110 -0.730 RESID 20 (R): H 8.403 8.403 8.125 0.278 RESID 21 (R): HA 4.285 4.285 4.310 -0.025 RESID 21 (R): H 8.546 8.546 7.405 1.141 RESID 22 (N): HA 4.744 4.744 4.772 -0.028 RESID 22 (N): H 8.659 8.659 7.710 0.949 RESID 23 (F): HA 4.670 4.670 4.856 -0.186 RESID 23 (F): H 8.412 8.412 6.896 1.516 RESID 24 (G): H 8.477 8.477 8.823 -0.346 RESID 25 (Y): HA 4.783 4.783 4.405 0.378 RESID 25 (Y): H 8.182 8.182 8.101 0.081 RESID 26 (T): HA 4.416 4.416 4.258 0.158 RESID 26 (T): H 8.307 8.307 8.834 -0.527 RESID 27 (L): HA 4.488 4.488 4.067 0.421 RESID 27 (L): H 8.436 8.436 7.788 0.648 N HA C CA CB H RESID 3 (E): ----- 0.420 ----- ----- ----- 0.278 RESID 4 (I): ----- 0.157 ----- ----- ----- 0.767 RESID 5 (T): ----- 0.695 ----- ----- ----- 0.463 RESID 6 (T): ----- 0.041 ----- ----- ----- 0.937 RESID 7 (I): ----- 0.947 ----- ----- ----- 0.478 RESID 8 (H): ----- 0.848 ----- ----- ----- 0.982 RESID 9 (N): ----- 0.439 ----- ----- ----- 0.558 RESID 10 (L): ----- 0.046 ----- ----- ----- 1.165 RESID 11 (F): ----- 0.071 ----- ----- ----- 0.582 RESID 12 (R): ----- 0.211 ----- ----- ----- -0.644 RESID 13 (K): ----- 0.113 ----- ----- ----- 0.565 RESID 14 (L): ----- -0.094 ----- ----- ----- 0.635 RESID 15 (T): ----- 1.733 ----- ----- ----- 0.311 RESID 16 (H): ----- -0.102 ----- ----- ----- 1.025 RESID 17 (R): ----- 0.142 ----- ----- ----- 0.008 RESID 18 (L): ----- -0.262 ----- ----- ----- 0.965 RESID 19 (F): ----- 0.071 ----- ----- ----- 0.379 RESID 20 (R): ----- -0.730 ----- ----- ----- 0.278 RESID 21 (R): ----- -0.025 ----- ----- ----- 1.141 RESID 22 (N): ----- -0.028 ----- ----- ----- 0.949 RESID 23 (F): ----- -0.186 ----- ----- ----- 1.516 RESID 24 (G): ----- ----- ----- ----- ----- -0.346 RESID 25 (Y): ----- 0.378 ----- ----- ----- 0.081 RESID 26 (T): ----- 0.158 ----- ----- ----- -0.527 RESID 27 (L): ----- 0.421 ----- ----- ----- 0.648 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.502 ppm Count: 27 Average Difference: -0.230 +/- 0.455 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: 0.743 ppm Count: 26 Average Difference: -0.538 +/- 0.523 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.708 4.708 4.680 0.028 RESID 2 (Y): H 8.901 8.901 8.645 0.256 RESID 3 (E): HA 4.474 4.474 4.245 0.229 RESID 3 (E): H 8.555 8.555 7.998 0.557 RESID 4 (I): HA 4.285 4.285 4.151 0.134 RESID 4 (I): H 8.495 8.495 7.675 0.820 RESID 5 (T): HA 4.544 4.544 3.775 0.769 RESID 5 (T): H 8.460 8.460 7.941 0.519 RESID 6 (T): HA 4.461 4.461 4.333 0.128 RESID 6 (T): H 8.376 8.376 7.475 0.901 RESID 7 (I): HA 4.228 4.228 3.306 0.922 RESID 7 (I): H 8.290 8.290 7.886 0.404 RESID 8 (H): HA 4.848 4.848 3.408 1.440 RESID 8 (H): H 8.793 8.793 7.598 1.195 RESID 9 (N): HA 4.787 4.787 4.184 0.603 RESID 9 (N): H 8.659 8.659 8.004 0.655 RESID 10 (L): HA 4.377 4.377 4.431 -0.054 RESID 10 (L): H 8.448 8.448 7.548 0.899 RESID 11 (F): HA 4.702 4.702 4.643 0.059 RESID 11 (F): H 8.549 8.549 8.058 0.491 RESID 12 (R): HA 4.374 4.374 4.017 0.357 RESID 12 (R): H 8.233 8.233 8.546 -0.313 RESID 13 (K): HA 4.371 4.371 4.190 0.181 RESID 13 (K): H 8.466 8.466 7.563 0.903 RESID 14 (L): HA 4.544 4.544 4.550 -0.006 RESID 14 (L): H 8.552 8.552 8.310 0.242 RESID 15 (T): HA 4.416 4.416 3.387 1.029 RESID 15 (T): H 8.307 8.307 7.990 0.317 RESID 16 (H): HA 4.845 4.845 4.709 0.136 RESID 16 (H): H 8.698 8.698 7.586 1.112 RESID 17 (R): HA 4.392 4.392 4.325 0.067 RESID 17 (R): H 8.659 8.659 8.798 -0.139 RESID 18 (L): HA 4.377 4.377 4.632 -0.255 RESID 18 (L): H 8.474 8.474 7.550 0.924 RESID 19 (F): HA 4.720 4.720 5.004 -0.284 RESID 19 (F): H 8.394 8.394 7.907 0.487 RESID 20 (R): HA 4.380 4.380 5.162 -0.782 RESID 20 (R): H 8.403 8.403 7.907 0.496 RESID 21 (R): HA 4.285 4.285 3.982 0.303 RESID 21 (R): H 8.546 8.546 7.938 0.608 RESID 22 (N): HA 4.744 4.744 4.597 0.147 RESID 22 (N): H 8.659 8.659 7.916 0.743 RESID 23 (F): HA 4.670 4.670 4.853 -0.183 RESID 23 (F): H 8.412 8.412 6.779 1.633 RESID 24 (G): H 8.477 8.477 8.322 0.155 RESID 25 (Y): HA 4.783 4.783 4.990 -0.207 RESID 25 (Y): H 8.182 8.182 8.095 0.087 RESID 26 (T): HA 4.416 4.416 4.039 0.377 RESID 26 (T): H 8.307 8.307 8.432 -0.125 RESID 27 (L): HA 4.488 4.488 4.155 0.333 RESID 27 (L): H 8.436 8.436 8.050 0.386 N HA C CA CB H RESID 3 (E): ----- 0.229 ----- ----- ----- 0.557 RESID 4 (I): ----- 0.134 ----- ----- ----- 0.820 RESID 5 (T): ----- 0.769 ----- ----- ----- 0.519 RESID 6 (T): ----- 0.128 ----- ----- ----- 0.901 RESID 7 (I): ----- 0.922 ----- ----- ----- 0.404 RESID 8 (H): ----- 1.440 ----- ----- ----- 1.195 RESID 9 (N): ----- 0.603 ----- ----- ----- 0.655 RESID 10 (L): ----- -0.054 ----- ----- ----- 0.899 RESID 11 (F): ----- 0.059 ----- ----- ----- 0.491 RESID 12 (R): ----- 0.357 ----- ----- ----- -0.313 RESID 13 (K): ----- 0.181 ----- ----- ----- 0.903 RESID 14 (L): ----- -0.006 ----- ----- ----- 0.242 RESID 15 (T): ----- 1.029 ----- ----- ----- 0.317 RESID 16 (H): ----- 0.136 ----- ----- ----- 1.112 RESID 17 (R): ----- 0.067 ----- ----- ----- -0.139 RESID 18 (L): ----- -0.255 ----- ----- ----- 0.924 RESID 19 (F): ----- -0.284 ----- ----- ----- 0.487 RESID 20 (R): ----- -0.782 ----- ----- ----- 0.496 RESID 21 (R): ----- 0.303 ----- ----- ----- 0.608 RESID 22 (N): ----- 0.147 ----- ----- ----- 0.743 RESID 23 (F): ----- -0.183 ----- ----- ----- 1.633 RESID 24 (G): ----- ----- ----- ----- ----- 0.155 RESID 25 (Y): ----- -0.207 ----- ----- ----- 0.087 RESID 26 (T): ----- 0.377 ----- ----- ----- -0.125 RESID 27 (L): ----- 0.333 ----- ----- ----- 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: 0.496 ppm Count: 27 Average Difference: -0.227 +/- 0.449 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: 0.697 ppm Count: 26 Average Difference: -0.547 +/- 0.442 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.708 4.708 4.620 0.088 RESID 2 (Y): H 8.901 8.901 8.017 0.884 RESID 3 (E): HA 4.474 4.474 4.144 0.330 RESID 3 (E): H 8.555 8.555 8.314 0.241 RESID 4 (I): HA 4.285 4.285 4.155 0.130 RESID 4 (I): H 8.495 8.495 7.692 0.803 RESID 5 (T): HA 4.544 4.544 3.850 0.694 RESID 5 (T): H 8.460 8.460 7.905 0.555 RESID 6 (T): HA 4.461 4.461 4.396 0.065 RESID 6 (T): H 8.376 8.376 7.457 0.919 RESID 7 (I): HA 4.228 4.228 3.328 0.900 RESID 7 (I): H 8.290 8.290 7.845 0.445 RESID 8 (H): HA 4.848 4.848 3.755 1.093 RESID 8 (H): H 8.793 8.793 7.713 1.080 RESID 9 (N): HA 4.787 4.787 4.295 0.492 RESID 9 (N): H 8.659 8.659 8.081 0.578 RESID 10 (L): HA 4.377 4.377 4.330 0.047 RESID 10 (L): H 8.448 8.448 7.397 1.051 RESID 11 (F): HA 4.702 4.702 4.649 0.053 RESID 11 (F): H 8.549 8.549 7.869 0.680 RESID 12 (R): HA 4.374 4.374 4.115 0.259 RESID 12 (R): H 8.233 8.233 8.776 -0.543 RESID 13 (K): HA 4.371 4.371 4.140 0.231 RESID 13 (K): H 8.466 8.466 7.730 0.736 RESID 14 (L): HA 4.544 4.544 4.578 -0.034 RESID 14 (L): H 8.552 8.552 8.172 0.380 RESID 15 (T): HA 4.416 4.416 3.345 1.071 RESID 15 (T): H 8.307 8.307 8.042 0.265 RESID 16 (H): HA 4.845 4.845 4.974 -0.129 RESID 16 (H): H 8.698 8.698 7.721 0.977 RESID 17 (R): HA 4.392 4.392 4.253 0.139 RESID 17 (R): H 8.659 8.659 8.719 -0.060 RESID 18 (L): HA 4.377 4.377 4.635 -0.258 RESID 18 (L): H 8.474 8.474 7.501 0.973 RESID 19 (F): HA 4.720 4.720 3.674 1.046 RESID 19 (F): H 8.394 8.394 7.947 0.447 RESID 20 (R): HA 4.380 4.380 4.812 -0.432 RESID 20 (R): H 8.403 8.403 7.920 0.483 RESID 21 (R): HA 4.285 4.285 4.421 -0.136 RESID 21 (R): H 8.546 8.546 7.653 0.893 RESID 22 (N): HA 4.744 4.744 4.812 -0.068 RESID 22 (N): H 8.659 8.659 8.034 0.625 RESID 23 (F): HA 4.670 4.670 4.884 -0.214 RESID 23 (F): H 8.412 8.412 7.087 1.325 RESID 24 (G): H 8.477 8.477 8.657 -0.180 RESID 25 (Y): HA 4.783 4.783 4.326 0.457 RESID 25 (Y): H 8.182 8.182 8.078 0.104 RESID 26 (T): HA 4.416 4.416 4.498 -0.082 RESID 26 (T): H 8.307 8.307 8.726 -0.419 RESID 27 (L): HA 4.488 4.488 4.090 0.398 RESID 27 (L): H 8.436 8.436 7.923 0.513 N HA C CA CB H RESID 3 (E): ----- 0.330 ----- ----- ----- 0.241 RESID 4 (I): ----- 0.130 ----- ----- ----- 0.803 RESID 5 (T): ----- 0.694 ----- ----- ----- 0.555 RESID 6 (T): ----- 0.065 ----- ----- ----- 0.919 RESID 7 (I): ----- 0.900 ----- ----- ----- 0.445 RESID 8 (H): ----- 1.093 ----- ----- ----- 1.080 RESID 9 (N): ----- 0.492 ----- ----- ----- 0.578 RESID 10 (L): ----- 0.047 ----- ----- ----- 1.051 RESID 11 (F): ----- 0.053 ----- ----- ----- 0.680 RESID 12 (R): ----- 0.259 ----- ----- ----- -0.543 RESID 13 (K): ----- 0.231 ----- ----- ----- 0.736 RESID 14 (L): ----- -0.034 ----- ----- ----- 0.380 RESID 15 (T): ----- 1.071 ----- ----- ----- 0.265 RESID 16 (H): ----- -0.129 ----- ----- ----- 0.977 RESID 17 (R): ----- 0.139 ----- ----- ----- -0.060 RESID 18 (L): ----- -0.258 ----- ----- ----- 0.973 RESID 19 (F): ----- 1.046 ----- ----- ----- 0.447 RESID 20 (R): ----- -0.432 ----- ----- ----- 0.483 RESID 21 (R): ----- -0.136 ----- ----- ----- 0.893 RESID 22 (N): ----- -0.068 ----- ----- ----- 0.625 RESID 23 (F): ----- -0.214 ----- ----- ----- 1.325 RESID 24 (G): ----- ----- ----- ----- ----- -0.180 RESID 25 (Y): ----- 0.457 ----- ----- ----- 0.104 RESID 26 (T): ----- -0.082 ----- ----- ----- -0.419 RESID 27 (L): ----- 0.398 ----- ----- ----- 0.513 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 27 Average Difference: -0.252 +/- 0.415 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: 0.699 ppm Count: 26 Average Difference: -0.529 +/- 0.466 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.708 4.708 4.464 0.244 RESID 2 (Y): H 8.901 8.901 8.158 0.743 RESID 3 (E): HA 4.474 4.474 4.108 0.366 RESID 3 (E): H 8.555 8.555 8.326 0.229 RESID 4 (I): HA 4.285 4.285 4.253 0.032 RESID 4 (I): H 8.495 8.495 7.838 0.657 RESID 5 (T): HA 4.544 4.544 3.810 0.734 RESID 5 (T): H 8.460 8.460 7.967 0.493 RESID 6 (T): HA 4.461 4.461 4.447 0.014 RESID 6 (T): H 8.376 8.376 7.450 0.926 RESID 7 (I): HA 4.228 4.228 3.543 0.685 RESID 7 (I): H 8.290 8.290 7.952 0.338 RESID 8 (H): HA 4.848 4.848 2.891 1.957 RESID 8 (H): H 8.793 8.793 7.824 0.969 RESID 9 (N): HA 4.787 4.787 4.278 0.509 RESID 9 (N): H 8.659 8.659 8.233 0.426 RESID 10 (L): HA 4.377 4.377 4.335 0.042 RESID 10 (L): H 8.448 8.448 7.490 0.958 RESID 11 (F): HA 4.702 4.702 4.459 0.243 RESID 11 (F): H 8.549 8.549 7.913 0.636 RESID 12 (R): HA 4.374 4.374 3.995 0.379 RESID 12 (R): H 8.233 8.233 8.597 -0.364 RESID 13 (K): HA 4.371 4.371 4.172 0.199 RESID 13 (K): H 8.466 8.466 7.098 1.368 RESID 14 (L): HA 4.544 4.544 4.575 -0.031 RESID 14 (L): H 8.552 8.552 8.061 0.491 RESID 15 (T): HA 4.416 4.416 4.159 0.257 RESID 15 (T): H 8.307 8.307 8.099 0.208 RESID 16 (H): HA 4.845 4.845 5.008 -0.163 RESID 16 (H): H 8.698 8.698 7.857 0.841 RESID 17 (R): HA 4.392 4.392 4.260 0.132 RESID 17 (R): H 8.659 8.659 8.571 0.088 RESID 18 (L): HA 4.377 4.377 4.591 -0.214 RESID 18 (L): H 8.474 8.474 7.591 0.883 RESID 19 (F): HA 4.720 4.720 3.776 0.944 RESID 19 (F): H 8.394 8.394 8.048 0.346 RESID 20 (R): HA 4.380 4.380 4.873 -0.493 RESID 20 (R): H 8.403 8.403 7.900 0.503 RESID 21 (R): HA 4.285 4.285 4.392 -0.107 RESID 21 (R): H 8.546 8.546 7.593 0.953 RESID 22 (N): HA 4.744 4.744 4.829 -0.085 RESID 22 (N): H 8.659 8.659 7.984 0.675 RESID 23 (F): HA 4.670 4.670 4.889 -0.219 RESID 23 (F): H 8.412 8.412 6.986 1.426 RESID 24 (G): H 8.477 8.477 8.738 -0.261 RESID 25 (Y): HA 4.783 4.783 4.327 0.456 RESID 25 (Y): H 8.182 8.182 7.956 0.226 RESID 26 (T): HA 4.416 4.416 4.363 0.053 RESID 26 (T): H 8.307 8.307 8.713 -0.406 RESID 27 (L): HA 4.488 4.488 4.187 0.301 RESID 27 (L): H 8.436 8.436 7.851 0.585 N HA C CA CB H RESID 3 (E): ----- 0.366 ----- ----- ----- 0.229 RESID 4 (I): ----- 0.032 ----- ----- ----- 0.657 RESID 5 (T): ----- 0.734 ----- ----- ----- 0.493 RESID 6 (T): ----- 0.014 ----- ----- ----- 0.926 RESID 7 (I): ----- 0.685 ----- ----- ----- 0.338 RESID 8 (H): ----- 1.957 ----- ----- ----- 0.969 RESID 9 (N): ----- 0.509 ----- ----- ----- 0.426 RESID 10 (L): ----- 0.042 ----- ----- ----- 0.958 RESID 11 (F): ----- 0.243 ----- ----- ----- 0.636 RESID 12 (R): ----- 0.379 ----- ----- ----- -0.364 RESID 13 (K): ----- 0.199 ----- ----- ----- 1.368 RESID 14 (L): ----- -0.031 ----- ----- ----- 0.491 RESID 15 (T): ----- 0.257 ----- ----- ----- 0.208 RESID 16 (H): ----- -0.163 ----- ----- ----- 0.841 RESID 17 (R): ----- 0.132 ----- ----- ----- 0.088 RESID 18 (L): ----- -0.214 ----- ----- ----- 0.883 RESID 19 (F): ----- 0.944 ----- ----- ----- 0.346 RESID 20 (R): ----- -0.493 ----- ----- ----- 0.503 RESID 21 (R): ----- -0.107 ----- ----- ----- 0.953 RESID 22 (N): ----- -0.085 ----- ----- ----- 0.675 RESID 23 (F): ----- -0.219 ----- ----- ----- 1.426 RESID 24 (G): ----- ----- ----- ----- ----- -0.261 RESID 25 (Y): ----- 0.456 ----- ----- ----- 0.226 RESID 26 (T): ----- 0.053 ----- ----- ----- -0.406 RESID 27 (L): ----- 0.301 ----- ----- ----- 0.585 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.525 ppm Count: 27 Average Difference: -0.257 +/- 0.467 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: 0.704 ppm Count: 26 Average Difference: -0.536 +/- 0.465 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.708 4.708 4.177 0.531 RESID 2 (Y): H 8.901 8.901 8.222 0.679 RESID 3 (E): HA 4.474 4.474 3.908 0.566 RESID 3 (E): H 8.555 8.555 7.787 0.768 RESID 4 (I): HA 4.285 4.285 3.291 0.994 RESID 4 (I): H 8.495 8.495 8.759 -0.264 RESID 5 (T): HA 4.544 4.544 3.676 0.868 RESID 5 (T): H 8.460 8.460 8.051 0.409 RESID 6 (T): HA 4.461 4.461 4.564 -0.103 RESID 6 (T): H 8.376 8.376 8.400 -0.024 RESID 7 (I): HA 4.228 4.228 3.087 1.141 RESID 7 (I): H 8.290 8.290 7.489 0.801 RESID 8 (H): HA 4.848 4.848 2.969 1.879 RESID 8 (H): H 8.793 8.793 7.712 1.081 RESID 9 (N): HA 4.787 4.787 4.225 0.562 RESID 9 (N): H 8.659 8.659 8.104 0.555 RESID 10 (L): HA 4.377 4.377 4.495 -0.118 RESID 10 (L): H 8.448 8.448 7.606 0.842 RESID 11 (F): HA 4.702 4.702 4.639 0.063 RESID 11 (F): H 8.549 8.549 7.488 1.061 RESID 12 (R): HA 4.374 4.374 4.064 0.310 RESID 12 (R): H 8.233 8.233 8.653 -0.420 RESID 13 (K): HA 4.371 4.371 4.193 0.178 RESID 13 (K): H 8.466 8.466 7.456 1.010 RESID 14 (L): HA 4.544 4.544 4.542 0.002 RESID 14 (L): H 8.552 8.552 8.406 0.146 RESID 15 (T): HA 4.416 4.416 3.867 0.549 RESID 15 (T): H 8.307 8.307 8.110 0.197 RESID 16 (H): HA 4.845 4.845 4.797 0.048 RESID 16 (H): H 8.698 8.698 7.685 1.013 RESID 17 (R): HA 4.392 4.392 4.307 0.085 RESID 17 (R): H 8.659 8.659 8.804 -0.145 RESID 18 (L): HA 4.377 4.377 4.535 -0.158 RESID 18 (L): H 8.474 8.474 7.447 1.027 RESID 19 (F): HA 4.720 4.720 4.727 -0.007 RESID 19 (F): H 8.394 8.394 7.856 0.538 RESID 20 (R): HA 4.380 4.380 5.008 -0.628 RESID 20 (R): H 8.403 8.403 7.756 0.647 RESID 21 (R): HA 4.285 4.285 4.034 0.251 RESID 21 (R): H 8.546 8.546 7.581 0.965 RESID 22 (N): HA 4.744 4.744 4.664 0.080 RESID 22 (N): H 8.659 8.659 7.960 0.699 RESID 23 (F): HA 4.670 4.670 4.911 -0.241 RESID 23 (F): H 8.412 8.412 6.850 1.562 RESID 24 (G): H 8.477 8.477 8.566 -0.089 RESID 25 (Y): HA 4.783 4.783 4.937 -0.154 RESID 25 (Y): H 8.182 8.182 8.093 0.089 RESID 26 (T): HA 4.416 4.416 4.212 0.204 RESID 26 (T): H 8.307 8.307 8.620 -0.313 RESID 27 (L): HA 4.488 4.488 4.376 0.112 RESID 27 (L): H 8.436 8.436 8.364 0.072 N HA C CA CB H RESID 3 (E): ----- 0.566 ----- ----- ----- 0.768 RESID 4 (I): ----- 0.994 ----- ----- ----- -0.264 RESID 5 (T): ----- 0.868 ----- ----- ----- 0.409 RESID 6 (T): ----- -0.103 ----- ----- ----- -0.024 RESID 7 (I): ----- 1.141 ----- ----- ----- 0.801 RESID 8 (H): ----- 1.879 ----- ----- ----- 1.081 RESID 9 (N): ----- 0.562 ----- ----- ----- 0.555 RESID 10 (L): ----- -0.118 ----- ----- ----- 0.842 RESID 11 (F): ----- 0.063 ----- ----- ----- 1.061 RESID 12 (R): ----- 0.310 ----- ----- ----- -0.420 RESID 13 (K): ----- 0.178 ----- ----- ----- 1.010 RESID 14 (L): ----- 0.002 ----- ----- ----- 0.146 RESID 15 (T): ----- 0.549 ----- ----- ----- 0.197 RESID 16 (H): ----- 0.048 ----- ----- ----- 1.013 RESID 17 (R): ----- 0.085 ----- ----- ----- -0.145 RESID 18 (L): ----- -0.158 ----- ----- ----- 1.027 RESID 19 (F): ----- -0.007 ----- ----- ----- 0.538 RESID 20 (R): ----- -0.628 ----- ----- ----- 0.647 RESID 21 (R): ----- 0.251 ----- ----- ----- 0.965 RESID 22 (N): ----- 0.080 ----- ----- ----- 0.699 RESID 23 (F): ----- -0.241 ----- ----- ----- 1.562 RESID 24 (G): ----- ----- ----- ----- ----- -0.089 RESID 25 (Y): ----- -0.154 ----- ----- ----- 0.089 RESID 26 (T): ----- 0.204 ----- ----- ----- -0.313 RESID 27 (L): ----- 0.112 ----- ----- ----- 0.072 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.571 ppm Count: 27 Average Difference: -0.285 +/- 0.505 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: 0.715 ppm Count: 26 Average Difference: -0.496 +/- 0.525 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.708 4.708 4.651 0.057 RESID 2 (Y): H 8.901 8.901 8.048 0.853 RESID 3 (E): HA 4.474 4.474 4.080 0.394 RESID 3 (E): H 8.555 8.555 8.385 0.170 RESID 4 (I): HA 4.285 4.285 4.267 0.018 RESID 4 (I): H 8.495 8.495 7.826 0.669 RESID 5 (T): HA 4.544 4.544 3.812 0.732 RESID 5 (T): H 8.460 8.460 7.912 0.548 RESID 6 (T): HA 4.461 4.461 4.381 0.080 RESID 6 (T): H 8.376 8.376 7.459 0.917 RESID 7 (I): HA 4.228 4.228 3.561 0.667 RESID 7 (I): H 8.290 8.290 7.898 0.392 RESID 8 (H): HA 4.848 4.848 2.898 1.950 RESID 8 (H): H 8.793 8.793 7.810 0.983 RESID 9 (N): HA 4.787 4.787 4.252 0.535 RESID 9 (N): H 8.659 8.659 8.070 0.589 RESID 10 (L): HA 4.377 4.377 4.339 0.038 RESID 10 (L): H 8.448 8.448 7.624 0.824 RESID 11 (F): HA 4.702 4.702 4.641 0.061 RESID 11 (F): H 8.549 8.549 7.808 0.741 RESID 12 (R): HA 4.374 4.374 4.113 0.261 RESID 12 (R): H 8.233 8.233 8.665 -0.432 RESID 13 (K): HA 4.371 4.371 4.203 0.168 RESID 13 (K): H 8.466 8.466 7.247 1.219 RESID 14 (L): HA 4.544 4.544 4.625 -0.081 RESID 14 (L): H 8.552 8.552 7.988 0.564 RESID 15 (T): HA 4.416 4.416 4.480 -0.064 RESID 15 (T): H 8.307 8.307 8.200 0.107 RESID 16 (H): HA 4.845 4.845 4.951 -0.106 RESID 16 (H): H 8.698 8.698 8.192 0.506 RESID 17 (R): HA 4.392 4.392 3.906 0.486 RESID 17 (R): H 8.659 8.659 8.574 0.085 RESID 18 (L): HA 4.377 4.377 4.565 -0.188 RESID 18 (L): H 8.474 8.474 7.508 0.966 RESID 19 (F): HA 4.720 4.720 3.748 0.972 RESID 19 (F): H 8.394 8.394 8.093 0.301 RESID 20 (R): HA 4.380 4.380 5.007 -0.627 RESID 20 (R): H 8.403 8.403 8.019 0.384 RESID 21 (R): HA 4.285 4.285 4.412 -0.127 RESID 21 (R): H 8.546 8.546 7.314 1.232 RESID 22 (N): HA 4.744 4.744 4.795 -0.051 RESID 22 (N): H 8.659 8.659 7.790 0.869 RESID 23 (F): HA 4.670 4.670 4.870 -0.200 RESID 23 (F): H 8.412 8.412 6.997 1.415 RESID 24 (G): H 8.477 8.477 8.760 -0.283 RESID 25 (Y): HA 4.783 4.783 4.330 0.453 RESID 25 (Y): H 8.182 8.182 7.975 0.207 RESID 26 (T): HA 4.416 4.416 4.278 0.138 RESID 26 (T): H 8.307 8.307 8.817 -0.510 RESID 27 (L): HA 4.488 4.488 4.397 0.091 RESID 27 (L): H 8.436 8.436 7.838 0.598 N HA C CA CB H RESID 3 (E): ----- 0.394 ----- ----- ----- 0.170 RESID 4 (I): ----- 0.018 ----- ----- ----- 0.669 RESID 5 (T): ----- 0.732 ----- ----- ----- 0.548 RESID 6 (T): ----- 0.080 ----- ----- ----- 0.917 RESID 7 (I): ----- 0.667 ----- ----- ----- 0.392 RESID 8 (H): ----- 1.950 ----- ----- ----- 0.983 RESID 9 (N): ----- 0.535 ----- ----- ----- 0.589 RESID 10 (L): ----- 0.038 ----- ----- ----- 0.824 RESID 11 (F): ----- 0.061 ----- ----- ----- 0.741 RESID 12 (R): ----- 0.261 ----- ----- ----- -0.432 RESID 13 (K): ----- 0.168 ----- ----- ----- 1.219 RESID 14 (L): ----- -0.081 ----- ----- ----- 0.564 RESID 15 (T): ----- -0.064 ----- ----- ----- 0.107 RESID 16 (H): ----- -0.106 ----- ----- ----- 0.506 RESID 17 (R): ----- 0.486 ----- ----- ----- 0.085 RESID 18 (L): ----- -0.188 ----- ----- ----- 0.966 RESID 19 (F): ----- 0.972 ----- ----- ----- 0.301 RESID 20 (R): ----- -0.627 ----- ----- ----- 0.384 RESID 21 (R): ----- -0.127 ----- ----- ----- 1.232 RESID 22 (N): ----- -0.051 ----- ----- ----- 0.869 RESID 23 (F): ----- -0.200 ----- ----- ----- 1.415 RESID 24 (G): ----- ----- ----- ----- ----- -0.283 RESID 25 (Y): ----- 0.453 ----- ----- ----- 0.207 RESID 26 (T): ----- 0.138 ----- ----- ----- -0.510 RESID 27 (L): ----- 0.091 ----- ----- ----- 0.598 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.527 ppm Count: 27 Average Difference: -0.235 +/- 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: 0.720 ppm Count: 26 Average Difference: -0.535 +/- 0.492 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.708 4.708 4.558 0.150 RESID 2 (Y): H 8.901 8.901 8.787 0.114 RESID 3 (E): HA 4.474 4.474 4.202 0.272 RESID 3 (E): H 8.555 8.555 8.277 0.278 RESID 4 (I): HA 4.285 4.285 4.175 0.110 RESID 4 (I): H 8.495 8.495 7.784 0.711 RESID 5 (T): HA 4.544 4.544 3.877 0.667 RESID 5 (T): H 8.460 8.460 8.037 0.423 RESID 6 (T): HA 4.461 4.461 4.522 -0.061 RESID 6 (T): H 8.376 8.376 7.501 0.875 RESID 7 (I): HA 4.228 4.228 3.200 1.028 RESID 7 (I): H 8.290 8.290 7.900 0.390 RESID 8 (H): HA 4.848 4.848 3.742 1.106 RESID 8 (H): H 8.793 8.793 7.687 1.106 RESID 9 (N): HA 4.787 4.787 4.256 0.531 RESID 9 (N): H 8.659 8.659 7.936 0.723 RESID 10 (L): HA 4.377 4.377 4.374 0.003 RESID 10 (L): H 8.448 8.448 7.438 1.010 RESID 11 (F): HA 4.702 4.702 4.654 0.048 RESID 11 (F): H 8.549 8.549 8.052 0.497 RESID 12 (R): HA 4.374 4.374 4.054 0.320 RESID 12 (R): H 8.233 8.233 8.730 -0.497 RESID 13 (K): HA 4.371 4.371 4.160 0.211 RESID 13 (K): H 8.466 8.466 7.721 0.745 RESID 14 (L): HA 4.544 4.544 4.586 -0.042 RESID 14 (L): H 8.552 8.552 8.267 0.285 RESID 15 (T): HA 4.416 4.416 3.305 1.111 RESID 15 (T): H 8.307 8.307 8.105 0.202 RESID 16 (H): HA 4.845 4.845 4.817 0.028 RESID 16 (H): H 8.698 8.698 7.685 1.013 RESID 17 (R): HA 4.392 4.392 4.229 0.163 RESID 17 (R): H 8.659 8.659 8.621 0.038 RESID 18 (L): HA 4.377 4.377 4.619 -0.242 RESID 18 (L): H 8.474 8.474 7.567 0.907 RESID 19 (F): HA 4.720 4.720 4.598 0.122 RESID 19 (F): H 8.394 8.394 7.884 0.510 RESID 20 (R): HA 4.380 4.380 4.958 -0.578 RESID 20 (R): H 8.403 8.403 8.016 0.387 RESID 21 (R): HA 4.285 4.285 4.289 -0.004 RESID 21 (R): H 8.546 8.546 7.698 0.848 RESID 22 (N): HA 4.744 4.744 4.770 -0.026 RESID 22 (N): H 8.659 8.659 7.875 0.784 RESID 23 (F): HA 4.670 4.670 4.877 -0.206 RESID 23 (F): H 8.412 8.412 6.802 1.610 RESID 24 (G): H 8.477 8.477 8.745 -0.268 RESID 25 (Y): HA 4.783 4.783 4.411 0.372 RESID 25 (Y): H 8.182 8.182 8.184 -0.002 RESID 26 (T): HA 4.416 4.416 4.122 0.294 RESID 26 (T): H 8.307 8.307 8.949 -0.642 RESID 27 (L): HA 4.488 4.488 4.330 0.158 RESID 27 (L): H 8.436 8.436 7.728 0.708 N HA C CA CB H RESID 3 (E): ----- 0.272 ----- ----- ----- 0.278 RESID 4 (I): ----- 0.110 ----- ----- ----- 0.711 RESID 5 (T): ----- 0.667 ----- ----- ----- 0.423 RESID 6 (T): ----- -0.061 ----- ----- ----- 0.875 RESID 7 (I): ----- 1.028 ----- ----- ----- 0.390 RESID 8 (H): ----- 1.106 ----- ----- ----- 1.106 RESID 9 (N): ----- 0.531 ----- ----- ----- 0.723 RESID 10 (L): ----- 0.003 ----- ----- ----- 1.010 RESID 11 (F): ----- 0.048 ----- ----- ----- 0.497 RESID 12 (R): ----- 0.320 ----- ----- ----- -0.497 RESID 13 (K): ----- 0.211 ----- ----- ----- 0.745 RESID 14 (L): ----- -0.042 ----- ----- ----- 0.285 RESID 15 (T): ----- 1.111 ----- ----- ----- 0.202 RESID 16 (H): ----- 0.028 ----- ----- ----- 1.013 RESID 17 (R): ----- 0.163 ----- ----- ----- 0.038 RESID 18 (L): ----- -0.242 ----- ----- ----- 0.907 RESID 19 (F): ----- 0.122 ----- ----- ----- 0.510 RESID 20 (R): ----- -0.578 ----- ----- ----- 0.387 RESID 21 (R): ----- -0.004 ----- ----- ----- 0.848 RESID 22 (N): ----- -0.026 ----- ----- ----- 0.784 RESID 23 (F): ----- -0.206 ----- ----- ----- 1.610 RESID 24 (G): ----- ----- ----- ----- ----- -0.268 RESID 25 (Y): ----- 0.372 ----- ----- ----- -0.002 RESID 26 (T): ----- 0.294 ----- ----- ----- -0.642 RESID 27 (L): ----- 0.158 ----- ----- ----- 0.708 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 27 Average Difference: -0.228 +/- 0.394 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: 0.702 ppm Count: 26 Average Difference: -0.491 +/- 0.512 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.708 4.708 4.542 0.166 RESID 2 (Y): H 8.901 8.901 8.150 0.751 RESID 3 (E): HA 4.474 4.474 3.918 0.556 RESID 3 (E): H 8.555 8.555 7.934 0.621 RESID 4 (I): HA 4.285 4.285 3.292 0.993 RESID 4 (I): H 8.495 8.495 8.843 -0.348 RESID 5 (T): HA 4.544 4.544 3.715 0.829 RESID 5 (T): H 8.460 8.460 7.906 0.554 RESID 6 (T): HA 4.461 4.461 4.664 -0.203 RESID 6 (T): H 8.376 8.376 8.256 0.120 RESID 7 (I): HA 4.228 4.228 3.083 1.145 RESID 7 (I): H 8.290 8.290 7.485 0.805 RESID 8 (H): HA 4.848 4.848 3.001 1.847 RESID 8 (H): H 8.793 8.793 7.909 0.884 RESID 9 (N): HA 4.787 4.787 4.226 0.561 RESID 9 (N): H 8.659 8.659 8.060 0.599 RESID 10 (L): HA 4.377 4.377 4.450 -0.073 RESID 10 (L): H 8.448 8.448 7.676 0.772 RESID 11 (F): HA 4.702 4.702 4.649 0.053 RESID 11 (F): H 8.549 8.549 7.534 1.015 RESID 12 (R): HA 4.374 4.374 4.045 0.329 RESID 12 (R): H 8.233 8.233 8.661 -0.428 RESID 13 (K): HA 4.371 4.371 4.200 0.171 RESID 13 (K): H 8.466 8.466 7.497 0.969 RESID 14 (L): HA 4.544 4.544 4.537 0.007 RESID 14 (L): H 8.552 8.552 8.342 0.210 RESID 15 (T): HA 4.416 4.416 3.690 0.726 RESID 15 (T): H 8.307 8.307 8.097 0.210 RESID 16 (H): HA 4.845 4.845 4.774 0.071 RESID 16 (H): H 8.698 8.698 7.609 1.089 RESID 17 (R): HA 4.392 4.392 4.248 0.144 RESID 17 (R): H 8.659 8.659 8.634 0.025 RESID 18 (L): HA 4.377 4.377 4.593 -0.216 RESID 18 (L): H 8.474 8.474 7.435 1.039 RESID 19 (F): HA 4.720 4.720 4.660 0.060 RESID 19 (F): H 8.394 8.394 7.831 0.563 RESID 20 (R): HA 4.380 4.380 4.985 -0.605 RESID 20 (R): H 8.403 8.403 7.632 0.771 RESID 21 (R): HA 4.285 4.285 4.065 0.220 RESID 21 (R): H 8.546 8.546 7.555 0.991 RESID 22 (N): HA 4.744 4.744 4.677 0.067 RESID 22 (N): H 8.659 8.659 8.039 0.620 RESID 23 (F): HA 4.670 4.670 4.914 -0.244 RESID 23 (F): H 8.412 8.412 6.822 1.590 RESID 24 (G): H 8.477 8.477 8.593 -0.116 RESID 25 (Y): HA 4.783 4.783 5.042 -0.259 RESID 25 (Y): H 8.182 8.182 8.071 0.111 RESID 26 (T): HA 4.416 4.416 4.224 0.192 RESID 26 (T): H 8.307 8.307 8.607 -0.300 RESID 27 (L): HA 4.488 4.488 4.323 0.165 RESID 27 (L): H 8.436 8.436 8.393 0.043 N HA C CA CB H RESID 3 (E): ----- 0.556 ----- ----- ----- 0.621 RESID 4 (I): ----- 0.993 ----- ----- ----- -0.348 RESID 5 (T): ----- 0.829 ----- ----- ----- 0.554 RESID 6 (T): ----- -0.203 ----- ----- ----- 0.120 RESID 7 (I): ----- 1.145 ----- ----- ----- 0.805 RESID 8 (H): ----- 1.847 ----- ----- ----- 0.884 RESID 9 (N): ----- 0.561 ----- ----- ----- 0.599 RESID 10 (L): ----- -0.073 ----- ----- ----- 0.772 RESID 11 (F): ----- 0.053 ----- ----- ----- 1.015 RESID 12 (R): ----- 0.329 ----- ----- ----- -0.428 RESID 13 (K): ----- 0.171 ----- ----- ----- 0.969 RESID 14 (L): ----- 0.007 ----- ----- ----- 0.210 RESID 15 (T): ----- 0.726 ----- ----- ----- 0.210 RESID 16 (H): ----- 0.071 ----- ----- ----- 1.089 RESID 17 (R): ----- 0.144 ----- ----- ----- 0.025 RESID 18 (L): ----- -0.216 ----- ----- ----- 1.039 RESID 19 (F): ----- 0.060 ----- ----- ----- 0.563 RESID 20 (R): ----- -0.605 ----- ----- ----- 0.771 RESID 21 (R): ----- 0.220 ----- ----- ----- 0.991 RESID 22 (N): ----- 0.067 ----- ----- ----- 0.620 RESID 23 (F): ----- -0.244 ----- ----- ----- 1.590 RESID 24 (G): ----- ----- ----- ----- ----- -0.116 RESID 25 (Y): ----- -0.259 ----- ----- ----- 0.111 RESID 26 (T): ----- 0.192 ----- ----- ----- -0.300 RESID 27 (L): ----- 0.165 ----- ----- ----- 0.043 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.567 ppm Count: 27 Average Difference: -0.274 +/- 0.506 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: 26 Average Difference: -0.506 +/- 0.512 ppm