For BMRB entry 25331: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.922 4.922 4.573 0.349 RESID 2 (Q): H 9.374 9.374 8.399 0.975 RESID 3 (S): HA 4.461 4.461 4.468 -0.007 RESID 3 (S): H 9.232 9.232 8.491 0.741 RESID 4 (H): HA 3.959 3.959 4.050 -0.091 RESID 4 (H): H 8.954 8.954 8.483 0.471 RESID 5 (Y): HA 4.020 4.020 4.325 -0.305 RESID 5 (Y): H 9.465 9.465 9.077 0.388 RESID 6 (G): H 8.769 8.769 7.549 1.220 RESID 7 (Q): HA 4.313 4.313 4.559 -0.246 RESID 7 (Q): H 8.643 8.643 8.238 0.405 RESID 8 (C): HA 5.245 5.245 5.420 -0.175 RESID 8 (C): H 8.007 8.007 8.274 -0.267 RESID 9 (G): H 6.666 6.666 7.084 -0.418 RESID 10 (G): H 8.680 8.680 7.922 0.758 RESID 11 (I): HA 3.781 3.781 3.980 -0.199 RESID 11 (I): H 8.301 8.301 8.308 -0.007 RESID 12 (G): H 9.106 9.106 8.570 0.536 RESID 13 (Y): HA 4.576 4.576 4.769 -0.193 RESID 13 (Y): H 7.959 7.959 7.545 0.414 RESID 14 (S): HA 4.476 4.476 4.261 0.215 RESID 14 (S): H 8.336 8.336 7.831 0.505 RESID 15 (G): H 5.317 5.317 6.786 -1.469 RESID 16 (P): HA 4.456 4.456 4.321 0.135 RESID 17 (T): HA 4.675 4.675 4.553 0.122 RESID 17 (T): H 8.244 8.244 8.377 -0.133 RESID 18 (V): HA 4.057 4.057 4.238 -0.181 RESID 18 (V): H 7.452 7.452 7.243 0.209 RESID 19 (C): HA 4.393 4.393 4.749 -0.356 RESID 19 (C): H 8.735 8.735 8.583 0.152 RESID 20 (A): HA 4.369 4.369 4.087 0.282 RESID 20 (A): H 7.505 7.505 8.254 -0.749 RESID 21 (S): HA 4.158 4.158 4.268 -0.110 RESID 21 (S): H 8.715 8.715 8.598 0.117 RESID 22 (G): H 8.908 8.908 8.077 0.831 RESID 23 (T): HA 4.659 4.659 4.461 0.198 RESID 23 (T): H 8.193 8.193 7.667 0.526 RESID 24 (T): HA 4.494 4.494 4.504 -0.010 RESID 24 (T): H 9.377 9.377 7.809 1.568 RESID 25 (C): HA 4.599 4.599 4.924 -0.325 RESID 25 (C): H 8.879 8.879 8.955 -0.076 RESID 26 (Q): HA 4.571 4.571 4.572 -0.001 RESID 26 (Q): H 9.023 9.023 8.637 0.386 RESID 27 (V): HA 4.071 4.071 3.701 0.370 RESID 27 (V): H 8.687 8.687 8.768 -0.081 RESID 28 (L): HA 4.714 4.714 4.470 0.244 RESID 28 (L): H 8.658 8.658 8.472 0.186 RESID 29 (N): HA 4.912 4.912 5.244 -0.332 RESID 29 (N): H 8.625 8.625 8.284 0.341 RESID 30 (P): HA 4.203 4.203 4.485 -0.282 RESID 31 (Y): HA 4.388 4.388 4.682 -0.294 RESID 31 (Y): H 8.703 8.703 7.643 1.060 RESID 32 (Y): HA 4.599 4.599 4.685 -0.086 RESID 32 (Y): H 7.923 7.923 8.000 -0.077 RESID 33 (S): HA 5.198 5.198 4.645 0.553 RESID 33 (S): H 6.671 6.671 7.726 -1.055 RESID 34 (Q): HA 4.789 4.789 5.136 -0.347 RESID 34 (Q): H 9.114 9.114 8.624 0.490 RESID 35 (C): HA 5.082 5.082 5.451 -0.369 RESID 35 (C): H 8.487 8.487 8.692 -0.205 N HA C CA CB H RESID 3 (S): ----- -0.007 ----- ----- ----- 0.741 RESID 4 (H): ----- -0.091 ----- ----- ----- 0.471 RESID 5 (Y): ----- -0.305 ----- ----- ----- 0.388 RESID 6 (G): ----- ----- ----- ----- ----- 1.220 RESID 7 (Q): ----- -0.246 ----- ----- ----- 0.405 RESID 8 (C): ----- -0.175 ----- ----- ----- -0.267 RESID 9 (G): ----- ----- ----- ----- ----- -0.418 RESID 10 (G): ----- ----- ----- ----- ----- 0.758 RESID 11 (I): ----- -0.199 ----- ----- ----- -0.007 RESID 12 (G): ----- ----- ----- ----- ----- 0.536 RESID 13 (Y): ----- -0.193 ----- ----- ----- 0.414 RESID 14 (S): ----- 0.215 ----- ----- ----- 0.505 RESID 15 (G): ----- ----- ----- ----- ----- -1.469 RESID 16 (P): ----- 0.135 ----- ----- ----- ----- RESID 17 (T): ----- 0.122 ----- ----- ----- -0.133 RESID 18 (V): ----- -0.181 ----- ----- ----- 0.209 RESID 19 (C): ----- -0.356 ----- ----- ----- 0.152 RESID 20 (A): ----- 0.282 ----- ----- ----- -0.749 RESID 21 (S): ----- -0.110 ----- ----- ----- 0.117 RESID 22 (G): ----- ----- ----- ----- ----- 0.831 RESID 23 (T): ----- 0.198 ----- ----- ----- 0.526 RESID 24 (T): ----- -0.010 ----- ----- ----- 1.568 RESID 25 (C): ----- -0.325 ----- ----- ----- -0.076 RESID 26 (Q): ----- -0.001 ----- ----- ----- 0.386 RESID 27 (V): ----- 0.370 ----- ----- ----- -0.081 RESID 28 (L): ----- 0.244 ----- ----- ----- 0.186 RESID 29 (N): ----- -0.332 ----- ----- ----- 0.341 RESID 30 (P): ----- -0.282 ----- ----- ----- ----- RESID 31 (Y): ----- -0.294 ----- ----- ----- 1.060 RESID 32 (Y): ----- -0.086 ----- ----- ----- -0.077 RESID 33 (S): ----- 0.553 ----- ----- ----- -1.055 RESID 34 (Q): ----- -0.347 ----- ----- ----- 0.490 RESID 35 (C): ----- -0.369 ----- ----- ----- -0.205 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 40 Average Difference: 0.084 +/- 0.286 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: 0.665 ppm Count: 32 Average Difference: -0.242 +/- 0.629 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.922 4.922 4.606 0.316 RESID 2 (Q): H 9.374 9.374 8.920 0.454 RESID 3 (S): HA 4.461 4.461 4.653 -0.192 RESID 3 (S): H 9.232 9.232 7.939 1.293 RESID 4 (H): HA 3.959 3.959 4.160 -0.201 RESID 4 (H): H 8.954 8.954 8.577 0.377 RESID 5 (Y): HA 4.020 4.020 4.294 -0.274 RESID 5 (Y): H 9.465 9.465 9.016 0.449 RESID 6 (G): H 8.769 8.769 7.581 1.188 RESID 7 (Q): HA 4.313 4.313 4.495 -0.182 RESID 7 (Q): H 8.643 8.643 8.520 0.123 RESID 8 (C): HA 5.245 5.245 4.571 0.674 RESID 8 (C): H 8.007 8.007 8.162 -0.155 RESID 9 (G): H 6.666 6.666 7.149 -0.483 RESID 10 (G): H 8.680 8.680 7.887 0.793 RESID 11 (I): HA 3.781 3.781 3.886 -0.105 RESID 11 (I): H 8.301 8.301 8.144 0.157 RESID 12 (G): H 9.106 9.106 8.330 0.776 RESID 13 (Y): HA 4.576 4.576 4.754 -0.178 RESID 13 (Y): H 7.959 7.959 7.579 0.380 RESID 14 (S): HA 4.476 4.476 4.394 0.082 RESID 14 (S): H 8.336 8.336 8.040 0.296 RESID 15 (G): H 5.317 5.317 7.075 -1.758 RESID 16 (P): HA 4.456 4.456 4.417 0.039 RESID 17 (T): HA 4.675 4.675 4.483 0.192 RESID 17 (T): H 8.244 8.244 8.628 -0.384 RESID 18 (V): HA 4.057 4.057 4.300 -0.243 RESID 18 (V): H 7.452 7.452 7.579 -0.127 RESID 19 (C): HA 4.393 4.393 4.755 -0.362 RESID 19 (C): H 8.735 8.735 8.595 0.140 RESID 20 (A): HA 4.369 4.369 4.075 0.294 RESID 20 (A): H 7.505 7.505 8.216 -0.711 RESID 21 (S): HA 4.158 4.158 4.214 -0.056 RESID 21 (S): H 8.715 8.715 8.787 -0.072 RESID 22 (G): H 8.908 8.908 7.832 1.076 RESID 23 (T): HA 4.659 4.659 4.547 0.112 RESID 23 (T): H 8.193 8.193 7.754 0.439 RESID 24 (T): HA 4.494 4.494 4.568 -0.074 RESID 24 (T): H 9.377 9.377 8.797 0.580 RESID 25 (C): HA 4.599 4.599 5.108 -0.509 RESID 25 (C): H 8.879 8.879 8.747 0.132 RESID 26 (Q): HA 4.571 4.571 4.683 -0.112 RESID 26 (Q): H 9.023 9.023 8.684 0.339 RESID 27 (V): HA 4.071 4.071 3.652 0.419 RESID 27 (V): H 8.687 8.687 8.683 0.004 RESID 28 (L): HA 4.714 4.714 4.493 0.221 RESID 28 (L): H 8.658 8.658 8.612 0.046 RESID 29 (N): HA 4.912 4.912 5.241 -0.329 RESID 29 (N): H 8.625 8.625 8.194 0.431 RESID 30 (P): HA 4.203 4.203 4.559 -0.356 RESID 31 (Y): HA 4.388 4.388 4.693 -0.305 RESID 31 (Y): H 8.703 8.703 7.679 1.024 RESID 32 (Y): HA 4.599 4.599 4.717 -0.118 RESID 32 (Y): H 7.923 7.923 7.992 -0.069 RESID 33 (S): HA 5.198 5.198 4.640 0.558 RESID 33 (S): H 6.671 6.671 7.765 -1.094 RESID 34 (Q): HA 4.789 4.789 5.222 -0.433 RESID 34 (Q): H 9.114 9.114 8.439 0.675 RESID 35 (C): HA 5.082 5.082 5.649 -0.567 RESID 35 (C): H 8.487 8.487 8.605 -0.118 N HA C CA CB H RESID 3 (S): ----- -0.192 ----- ----- ----- 1.293 RESID 4 (H): ----- -0.201 ----- ----- ----- 0.377 RESID 5 (Y): ----- -0.274 ----- ----- ----- 0.449 RESID 6 (G): ----- ----- ----- ----- ----- 1.188 RESID 7 (Q): ----- -0.182 ----- ----- ----- 0.123 RESID 8 (C): ----- 0.674 ----- ----- ----- -0.155 RESID 9 (G): ----- ----- ----- ----- ----- -0.483 RESID 10 (G): ----- ----- ----- ----- ----- 0.793 RESID 11 (I): ----- -0.105 ----- ----- ----- 0.157 RESID 12 (G): ----- ----- ----- ----- ----- 0.776 RESID 13 (Y): ----- -0.178 ----- ----- ----- 0.380 RESID 14 (S): ----- 0.082 ----- ----- ----- 0.296 RESID 15 (G): ----- ----- ----- ----- ----- -1.758 RESID 16 (P): ----- 0.039 ----- ----- ----- ----- RESID 17 (T): ----- 0.192 ----- ----- ----- -0.384 RESID 18 (V): ----- -0.243 ----- ----- ----- -0.127 RESID 19 (C): ----- -0.362 ----- ----- ----- 0.140 RESID 20 (A): ----- 0.294 ----- ----- ----- -0.711 RESID 21 (S): ----- -0.056 ----- ----- ----- -0.072 RESID 22 (G): ----- ----- ----- ----- ----- 1.076 RESID 23 (T): ----- 0.112 ----- ----- ----- 0.439 RESID 24 (T): ----- -0.074 ----- ----- ----- 0.580 RESID 25 (C): ----- -0.509 ----- ----- ----- 0.132 RESID 26 (Q): ----- -0.112 ----- ----- ----- 0.339 RESID 27 (V): ----- 0.419 ----- ----- ----- 0.004 RESID 28 (L): ----- 0.221 ----- ----- ----- 0.046 RESID 29 (N): ----- -0.329 ----- ----- ----- 0.431 RESID 30 (P): ----- -0.356 ----- ----- ----- ----- RESID 31 (Y): ----- -0.305 ----- ----- ----- 1.024 RESID 32 (Y): ----- -0.118 ----- ----- ----- -0.069 RESID 33 (S): ----- 0.558 ----- ----- ----- -1.094 RESID 34 (Q): ----- -0.433 ----- ----- ----- 0.675 RESID 35 (C): ----- -0.567 ----- ----- ----- -0.118 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 40 Average Difference: 0.092 +/- 0.329 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: 0.659 ppm Count: 32 Average Difference: -0.194 +/- 0.640 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.922 4.922 4.548 0.374 RESID 2 (Q): H 9.374 9.374 8.971 0.403 RESID 3 (S): HA 4.461 4.461 4.673 -0.212 RESID 3 (S): H 9.232 9.232 7.946 1.286 RESID 4 (H): HA 3.959 3.959 4.183 -0.224 RESID 4 (H): H 8.954 8.954 8.576 0.378 RESID 5 (Y): HA 4.020 4.020 4.323 -0.303 RESID 5 (Y): H 9.465 9.465 9.032 0.433 RESID 6 (G): H 8.769 8.769 7.649 1.120 RESID 7 (Q): HA 4.313 4.313 4.531 -0.218 RESID 7 (Q): H 8.643 8.643 8.340 0.303 RESID 8 (C): HA 5.245 5.245 4.795 0.450 RESID 8 (C): H 8.007 8.007 8.029 -0.022 RESID 9 (G): H 6.666 6.666 7.183 -0.517 RESID 10 (G): H 8.680 8.680 7.955 0.725 RESID 11 (I): HA 3.781 3.781 4.448 -0.667 RESID 11 (I): H 8.301 8.301 8.329 -0.028 RESID 12 (G): H 9.106 9.106 8.465 0.641 RESID 13 (Y): HA 4.576 4.576 4.772 -0.196 RESID 13 (Y): H 7.959 7.959 7.740 0.219 RESID 14 (S): HA 4.476 4.476 4.381 0.095 RESID 14 (S): H 8.336 8.336 8.278 0.058 RESID 15 (G): H 5.317 5.317 6.801 -1.484 RESID 16 (P): HA 4.456 4.456 4.373 0.083 RESID 17 (T): HA 4.675 4.675 4.674 0.001 RESID 17 (T): H 8.244 8.244 8.403 -0.159 RESID 18 (V): HA 4.057 4.057 4.160 -0.103 RESID 18 (V): H 7.452 7.452 7.580 -0.128 RESID 19 (C): HA 4.393 4.393 4.721 -0.328 RESID 19 (C): H 8.735 8.735 8.622 0.113 RESID 20 (A): HA 4.369 4.369 4.056 0.313 RESID 20 (A): H 7.505 7.505 8.222 -0.717 RESID 21 (S): HA 4.158 4.158 4.296 -0.138 RESID 21 (S): H 8.715 8.715 8.814 -0.099 RESID 22 (G): H 8.908 8.908 7.903 1.005 RESID 23 (T): HA 4.659 4.659 4.457 0.202 RESID 23 (T): H 8.193 8.193 7.668 0.525 RESID 24 (T): HA 4.494 4.494 4.493 0.001 RESID 24 (T): H 9.377 9.377 7.895 1.482 RESID 25 (C): HA 4.599 4.599 5.152 -0.553 RESID 25 (C): H 8.879 8.879 8.731 0.148 RESID 26 (Q): HA 4.571 4.571 4.701 -0.130 RESID 26 (Q): H 9.023 9.023 8.650 0.373 RESID 27 (V): HA 4.071 4.071 3.693 0.378 RESID 27 (V): H 8.687 8.687 8.779 -0.092 RESID 28 (L): HA 4.714 4.714 4.590 0.124 RESID 28 (L): H 8.658 8.658 8.686 -0.028 RESID 29 (N): HA 4.912 4.912 5.240 -0.328 RESID 29 (N): H 8.625 8.625 8.235 0.390 RESID 30 (P): HA 4.203 4.203 4.536 -0.333 RESID 31 (Y): HA 4.388 4.388 4.688 -0.300 RESID 31 (Y): H 8.703 8.703 7.674 1.029 RESID 32 (Y): HA 4.599 4.599 4.984 -0.385 RESID 32 (Y): H 7.923 7.923 8.180 -0.257 RESID 33 (S): HA 5.198 5.198 4.747 0.451 RESID 33 (S): H 6.671 6.671 7.898 -1.227 RESID 34 (Q): HA 4.789 4.789 4.932 -0.143 RESID 34 (Q): H 9.114 9.114 8.480 0.634 RESID 35 (C): HA 5.082 5.082 5.547 -0.465 RESID 35 (C): H 8.487 8.487 8.363 0.124 N HA C CA CB H RESID 3 (S): ----- -0.212 ----- ----- ----- 1.286 RESID 4 (H): ----- -0.224 ----- ----- ----- 0.378 RESID 5 (Y): ----- -0.303 ----- ----- ----- 0.433 RESID 6 (G): ----- ----- ----- ----- ----- 1.120 RESID 7 (Q): ----- -0.218 ----- ----- ----- 0.303 RESID 8 (C): ----- 0.450 ----- ----- ----- -0.022 RESID 9 (G): ----- ----- ----- ----- ----- -0.517 RESID 10 (G): ----- ----- ----- ----- ----- 0.725 RESID 11 (I): ----- -0.667 ----- ----- ----- -0.028 RESID 12 (G): ----- ----- ----- ----- ----- 0.641 RESID 13 (Y): ----- -0.196 ----- ----- ----- 0.219 RESID 14 (S): ----- 0.095 ----- ----- ----- 0.058 RESID 15 (G): ----- ----- ----- ----- ----- -1.484 RESID 16 (P): ----- 0.083 ----- ----- ----- ----- RESID 17 (T): ----- 0.001 ----- ----- ----- -0.159 RESID 18 (V): ----- -0.103 ----- ----- ----- -0.128 RESID 19 (C): ----- -0.328 ----- ----- ----- 0.113 RESID 20 (A): ----- 0.313 ----- ----- ----- -0.717 RESID 21 (S): ----- -0.138 ----- ----- ----- -0.099 RESID 22 (G): ----- ----- ----- ----- ----- 1.005 RESID 23 (T): ----- 0.202 ----- ----- ----- 0.525 RESID 24 (T): ----- 0.001 ----- ----- ----- 1.482 RESID 25 (C): ----- -0.553 ----- ----- ----- 0.148 RESID 26 (Q): ----- -0.130 ----- ----- ----- 0.373 RESID 27 (V): ----- 0.378 ----- ----- ----- -0.092 RESID 28 (L): ----- 0.124 ----- ----- ----- -0.028 RESID 29 (N): ----- -0.328 ----- ----- ----- 0.390 RESID 30 (P): ----- -0.333 ----- ----- ----- ----- RESID 31 (Y): ----- -0.300 ----- ----- ----- 1.029 RESID 32 (Y): ----- -0.385 ----- ----- ----- -0.257 RESID 33 (S): ----- 0.451 ----- ----- ----- -1.227 RESID 34 (Q): ----- -0.143 ----- ----- ----- 0.634 RESID 35 (C): ----- -0.465 ----- ----- ----- 0.124 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 40 Average Difference: 0.113 +/- 0.311 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: 0.670 ppm Count: 32 Average Difference: -0.207 +/- 0.648 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.922 4.922 4.709 0.213 RESID 2 (Q): H 9.374 9.374 8.787 0.587 RESID 3 (S): HA 4.461 4.461 4.783 -0.322 RESID 3 (S): H 9.232 9.232 8.364 0.868 RESID 4 (H): HA 3.959 3.959 4.259 -0.300 RESID 4 (H): H 8.954 8.954 8.655 0.299 RESID 5 (Y): HA 4.020 4.020 4.241 -0.221 RESID 5 (Y): H 9.465 9.465 8.793 0.672 RESID 6 (G): H 8.769 8.769 7.482 1.287 RESID 7 (Q): HA 4.313 4.313 4.635 -0.322 RESID 7 (Q): H 8.643 8.643 8.386 0.257 RESID 8 (C): HA 5.245 5.245 4.822 0.423 RESID 8 (C): H 8.007 8.007 8.223 -0.216 RESID 9 (G): H 6.666 6.666 7.195 -0.529 RESID 10 (G): H 8.680 8.680 7.801 0.879 RESID 11 (I): HA 3.781 3.781 3.958 -0.177 RESID 11 (I): H 8.301 8.301 8.247 0.054 RESID 12 (G): H 9.106 9.106 8.509 0.597 RESID 13 (Y): HA 4.576 4.576 4.742 -0.166 RESID 13 (Y): H 7.959 7.959 7.658 0.301 RESID 14 (S): HA 4.476 4.476 4.350 0.126 RESID 14 (S): H 8.336 8.336 8.028 0.308 RESID 15 (G): H 5.317 5.317 6.504 -1.187 RESID 16 (P): HA 4.456 4.456 4.315 0.141 RESID 17 (T): HA 4.675 4.675 4.470 0.205 RESID 17 (T): H 8.244 8.244 8.519 -0.275 RESID 18 (V): HA 4.057 4.057 4.310 -0.253 RESID 18 (V): H 7.452 7.452 7.371 0.081 RESID 19 (C): HA 4.393 4.393 4.659 -0.266 RESID 19 (C): H 8.735 8.735 8.781 -0.046 RESID 20 (A): HA 4.369 4.369 4.020 0.349 RESID 20 (A): H 7.505 7.505 8.622 -1.117 RESID 21 (S): HA 4.158 4.158 4.161 -0.003 RESID 21 (S): H 8.715 8.715 8.870 -0.155 RESID 22 (G): H 8.908 8.908 8.016 0.892 RESID 23 (T): HA 4.659 4.659 4.538 0.121 RESID 23 (T): H 8.193 8.193 7.818 0.375 RESID 24 (T): HA 4.494 4.494 4.359 0.135 RESID 24 (T): H 9.377 9.377 8.083 1.294 RESID 25 (C): HA 4.599 4.599 5.078 -0.479 RESID 25 (C): H 8.879 8.879 8.336 0.543 RESID 26 (Q): HA 4.571 4.571 4.716 -0.145 RESID 26 (Q): H 9.023 9.023 9.139 -0.116 RESID 27 (V): HA 4.071 4.071 3.685 0.386 RESID 27 (V): H 8.687 8.687 8.623 0.064 RESID 28 (L): HA 4.714 4.714 4.475 0.239 RESID 28 (L): H 8.658 8.658 8.509 0.149 RESID 29 (N): HA 4.912 4.912 5.219 -0.307 RESID 29 (N): H 8.625 8.625 8.323 0.302 RESID 30 (P): HA 4.203 4.203 4.512 -0.309 RESID 31 (Y): HA 4.388 4.388 4.668 -0.280 RESID 31 (Y): H 8.703 8.703 7.609 1.094 RESID 32 (Y): HA 4.599 4.599 4.721 -0.122 RESID 32 (Y): H 7.923 7.923 7.903 0.020 RESID 33 (S): HA 5.198 5.198 4.605 0.593 RESID 33 (S): H 6.671 6.671 7.788 -1.117 RESID 34 (Q): HA 4.789 4.789 5.291 -0.502 RESID 34 (Q): H 9.114 9.114 8.429 0.685 RESID 35 (C): HA 5.082 5.082 5.372 -0.290 RESID 35 (C): H 8.487 8.487 8.617 -0.130 N HA C CA CB H RESID 3 (S): ----- -0.322 ----- ----- ----- 0.868 RESID 4 (H): ----- -0.300 ----- ----- ----- 0.299 RESID 5 (Y): ----- -0.221 ----- ----- ----- 0.672 RESID 6 (G): ----- ----- ----- ----- ----- 1.287 RESID 7 (Q): ----- -0.322 ----- ----- ----- 0.257 RESID 8 (C): ----- 0.423 ----- ----- ----- -0.216 RESID 9 (G): ----- ----- ----- ----- ----- -0.529 RESID 10 (G): ----- ----- ----- ----- ----- 0.879 RESID 11 (I): ----- -0.177 ----- ----- ----- 0.054 RESID 12 (G): ----- ----- ----- ----- ----- 0.597 RESID 13 (Y): ----- -0.166 ----- ----- ----- 0.301 RESID 14 (S): ----- 0.126 ----- ----- ----- 0.308 RESID 15 (G): ----- ----- ----- ----- ----- -1.187 RESID 16 (P): ----- 0.141 ----- ----- ----- ----- RESID 17 (T): ----- 0.205 ----- ----- ----- -0.275 RESID 18 (V): ----- -0.253 ----- ----- ----- 0.081 RESID 19 (C): ----- -0.266 ----- ----- ----- -0.046 RESID 20 (A): ----- 0.349 ----- ----- ----- -1.117 RESID 21 (S): ----- -0.003 ----- ----- ----- -0.155 RESID 22 (G): ----- ----- ----- ----- ----- 0.892 RESID 23 (T): ----- 0.121 ----- ----- ----- 0.375 RESID 24 (T): ----- 0.135 ----- ----- ----- 1.294 RESID 25 (C): ----- -0.479 ----- ----- ----- 0.543 RESID 26 (Q): ----- -0.145 ----- ----- ----- -0.116 RESID 27 (V): ----- 0.386 ----- ----- ----- 0.064 RESID 28 (L): ----- 0.239 ----- ----- ----- 0.149 RESID 29 (N): ----- -0.307 ----- ----- ----- 0.302 RESID 30 (P): ----- -0.309 ----- ----- ----- ----- RESID 31 (Y): ----- -0.280 ----- ----- ----- 1.094 RESID 32 (Y): ----- -0.122 ----- ----- ----- 0.020 RESID 33 (S): ----- 0.593 ----- ----- ----- -1.117 RESID 34 (Q): ----- -0.502 ----- ----- ----- 0.685 RESID 35 (C): ----- -0.290 ----- ----- ----- -0.130 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 40 Average Difference: 0.083 +/- 0.311 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: 0.655 ppm Count: 32 Average Difference: -0.210 +/- 0.631 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.922 4.922 4.563 0.359 RESID 2 (Q): H 9.374 9.374 8.812 0.562 RESID 3 (S): HA 4.461 4.461 4.730 -0.269 RESID 3 (S): H 9.232 9.232 8.107 1.125 RESID 4 (H): HA 3.959 3.959 4.244 -0.285 RESID 4 (H): H 8.954 8.954 8.492 0.462 RESID 5 (Y): HA 4.020 4.020 4.350 -0.330 RESID 5 (Y): H 9.465 9.465 9.032 0.433 RESID 6 (G): H 8.769 8.769 7.737 1.032 RESID 7 (Q): HA 4.313 4.313 4.407 -0.094 RESID 7 (Q): H 8.643 8.643 8.481 0.162 RESID 8 (C): HA 5.245 5.245 4.750 0.495 RESID 8 (C): H 8.007 8.007 8.165 -0.158 RESID 9 (G): H 6.666 6.666 7.107 -0.441 RESID 10 (G): H 8.680 8.680 7.901 0.779 RESID 11 (I): HA 3.781 3.781 3.942 -0.161 RESID 11 (I): H 8.301 8.301 8.047 0.254 RESID 12 (G): H 9.106 9.106 8.439 0.667 RESID 13 (Y): HA 4.576 4.576 4.763 -0.187 RESID 13 (Y): H 7.959 7.959 7.583 0.376 RESID 14 (S): HA 4.476 4.476 4.364 0.112 RESID 14 (S): H 8.336 8.336 8.189 0.147 RESID 15 (G): H 5.317 5.317 6.276 -0.959 RESID 16 (P): HA 4.456 4.456 4.410 0.046 RESID 17 (T): HA 4.675 4.675 4.653 0.022 RESID 17 (T): H 8.244 8.244 8.513 -0.269 RESID 18 (V): HA 4.057 4.057 4.334 -0.277 RESID 18 (V): H 7.452 7.452 7.741 -0.289 RESID 19 (C): HA 4.393 4.393 4.590 -0.197 RESID 19 (C): H 8.735 8.735 8.718 0.017 RESID 20 (A): HA 4.369 4.369 4.034 0.335 RESID 20 (A): H 7.505 7.505 8.239 -0.734 RESID 21 (S): HA 4.158 4.158 4.255 -0.097 RESID 21 (S): H 8.715 8.715 8.875 -0.160 RESID 22 (G): H 8.908 8.908 7.822 1.086 RESID 23 (T): HA 4.659 4.659 4.566 0.093 RESID 23 (T): H 8.193 8.193 7.712 0.481 RESID 24 (T): HA 4.494 4.494 4.577 -0.083 RESID 24 (T): H 9.377 9.377 8.848 0.529 RESID 25 (C): HA 4.599 4.599 4.978 -0.379 RESID 25 (C): H 8.879 8.879 8.786 0.093 RESID 26 (Q): HA 4.571 4.571 4.630 -0.059 RESID 26 (Q): H 9.023 9.023 8.350 0.673 RESID 27 (V): HA 4.071 4.071 3.686 0.385 RESID 27 (V): H 8.687 8.687 8.816 -0.129 RESID 28 (L): HA 4.714 4.714 4.597 0.117 RESID 28 (L): H 8.658 8.658 8.729 -0.071 RESID 29 (N): HA 4.912 4.912 5.251 -0.339 RESID 29 (N): H 8.625 8.625 8.244 0.381 RESID 30 (P): HA 4.203 4.203 4.548 -0.345 RESID 31 (Y): HA 4.388 4.388 4.702 -0.314 RESID 31 (Y): H 8.703 8.703 7.684 1.019 RESID 32 (Y): HA 4.599 4.599 4.726 -0.127 RESID 32 (Y): H 7.923 7.923 8.021 -0.098 RESID 33 (S): HA 5.198 5.198 4.614 0.585 RESID 33 (S): H 6.671 6.671 7.904 -1.233 RESID 34 (Q): HA 4.789 4.789 5.060 -0.271 RESID 34 (Q): H 9.114 9.114 8.447 0.667 RESID 35 (C): HA 5.082 5.082 5.452 -0.370 RESID 35 (C): H 8.487 8.487 8.420 0.067 N HA C CA CB H RESID 3 (S): ----- -0.269 ----- ----- ----- 1.125 RESID 4 (H): ----- -0.285 ----- ----- ----- 0.462 RESID 5 (Y): ----- -0.330 ----- ----- ----- 0.433 RESID 6 (G): ----- ----- ----- ----- ----- 1.032 RESID 7 (Q): ----- -0.094 ----- ----- ----- 0.162 RESID 8 (C): ----- 0.495 ----- ----- ----- -0.158 RESID 9 (G): ----- ----- ----- ----- ----- -0.441 RESID 10 (G): ----- ----- ----- ----- ----- 0.779 RESID 11 (I): ----- -0.161 ----- ----- ----- 0.254 RESID 12 (G): ----- ----- ----- ----- ----- 0.667 RESID 13 (Y): ----- -0.187 ----- ----- ----- 0.376 RESID 14 (S): ----- 0.112 ----- ----- ----- 0.147 RESID 15 (G): ----- ----- ----- ----- ----- -0.959 RESID 16 (P): ----- 0.046 ----- ----- ----- ----- RESID 17 (T): ----- 0.022 ----- ----- ----- -0.269 RESID 18 (V): ----- -0.277 ----- ----- ----- -0.289 RESID 19 (C): ----- -0.197 ----- ----- ----- 0.017 RESID 20 (A): ----- 0.335 ----- ----- ----- -0.734 RESID 21 (S): ----- -0.097 ----- ----- ----- -0.160 RESID 22 (G): ----- ----- ----- ----- ----- 1.086 RESID 23 (T): ----- 0.093 ----- ----- ----- 0.481 RESID 24 (T): ----- -0.083 ----- ----- ----- 0.529 RESID 25 (C): ----- -0.379 ----- ----- ----- 0.093 RESID 26 (Q): ----- -0.059 ----- ----- ----- 0.673 RESID 27 (V): ----- 0.385 ----- ----- ----- -0.129 RESID 28 (L): ----- 0.117 ----- ----- ----- -0.071 RESID 29 (N): ----- -0.339 ----- ----- ----- 0.381 RESID 30 (P): ----- -0.345 ----- ----- ----- ----- RESID 31 (Y): ----- -0.314 ----- ----- ----- 1.019 RESID 32 (Y): ----- -0.127 ----- ----- ----- -0.098 RESID 33 (S): ----- 0.585 ----- ----- ----- -1.233 RESID 34 (Q): ----- -0.271 ----- ----- ----- 0.667 RESID 35 (C): ----- -0.370 ----- ----- ----- 0.067 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 40 Average Difference: 0.084 +/- 0.304 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: 0.601 ppm Count: 32 Average Difference: -0.202 +/- 0.575 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.922 4.922 4.596 0.326 RESID 2 (Q): H 9.374 9.374 8.896 0.478 RESID 3 (S): HA 4.461 4.461 4.704 -0.243 RESID 3 (S): H 9.232 9.232 8.033 1.199 RESID 4 (H): HA 3.959 3.959 4.255 -0.296 RESID 4 (H): H 8.954 8.954 8.515 0.439 RESID 5 (Y): HA 4.020 4.020 4.327 -0.307 RESID 5 (Y): H 9.465 9.465 8.948 0.517 RESID 6 (G): H 8.769 8.769 7.523 1.246 RESID 7 (Q): HA 4.313 4.313 4.374 -0.061 RESID 7 (Q): H 8.643 8.643 8.243 0.400 RESID 8 (C): HA 5.245 5.245 5.119 0.126 RESID 8 (C): H 8.007 8.007 8.269 -0.262 RESID 9 (G): H 6.666 6.666 7.182 -0.516 RESID 10 (G): H 8.680 8.680 7.809 0.871 RESID 11 (I): HA 3.781 3.781 3.951 -0.170 RESID 11 (I): H 8.301 8.301 8.131 0.170 RESID 12 (G): H 9.106 9.106 8.408 0.698 RESID 13 (Y): HA 4.576 4.576 4.777 -0.201 RESID 13 (Y): H 7.959 7.959 7.619 0.340 RESID 14 (S): HA 4.476 4.476 4.366 0.110 RESID 14 (S): H 8.336 8.336 8.395 -0.059 RESID 15 (G): H 5.317 5.317 6.706 -1.389 RESID 16 (P): HA 4.456 4.456 4.425 0.031 RESID 17 (T): HA 4.675 4.675 4.677 -0.002 RESID 17 (T): H 8.244 8.244 8.354 -0.110 RESID 18 (V): HA 4.057 4.057 4.199 -0.142 RESID 18 (V): H 7.452 7.452 7.504 -0.052 RESID 19 (C): HA 4.393 4.393 4.728 -0.335 RESID 19 (C): H 8.735 8.735 8.644 0.091 RESID 20 (A): HA 4.369 4.369 4.058 0.311 RESID 20 (A): H 7.505 7.505 8.287 -0.782 RESID 21 (S): HA 4.158 4.158 4.269 -0.111 RESID 21 (S): H 8.715 8.715 8.863 -0.148 RESID 22 (G): H 8.908 8.908 7.857 1.051 RESID 23 (T): HA 4.659 4.659 4.584 0.075 RESID 23 (T): H 8.193 8.193 7.660 0.533 RESID 24 (T): HA 4.494 4.494 4.555 -0.061 RESID 24 (T): H 9.377 9.377 8.838 0.539 RESID 25 (C): HA 4.599 4.599 5.044 -0.445 RESID 25 (C): H 8.879 8.879 8.785 0.094 RESID 26 (Q): HA 4.571 4.571 4.714 -0.143 RESID 26 (Q): H 9.023 9.023 8.637 0.386 RESID 27 (V): HA 4.071 4.071 3.723 0.348 RESID 27 (V): H 8.687 8.687 8.764 -0.077 RESID 28 (L): HA 4.714 4.714 4.388 0.326 RESID 28 (L): H 8.658 8.658 8.627 0.031 RESID 29 (N): HA 4.912 4.912 5.235 -0.323 RESID 29 (N): H 8.625 8.625 8.015 0.610 RESID 30 (P): HA 4.203 4.203 4.511 -0.308 RESID 31 (Y): HA 4.388 4.388 4.703 -0.315 RESID 31 (Y): H 8.703 8.703 7.694 1.009 RESID 32 (Y): HA 4.599 4.599 4.694 -0.095 RESID 32 (Y): H 7.923 7.923 7.979 -0.056 RESID 33 (S): HA 5.198 5.198 4.668 0.530 RESID 33 (S): H 6.671 6.671 7.669 -0.998 RESID 34 (Q): HA 4.789 4.789 5.168 -0.379 RESID 34 (Q): H 9.114 9.114 8.466 0.648 RESID 35 (C): HA 5.082 5.082 5.631 -0.549 RESID 35 (C): H 8.487 8.487 8.692 -0.205 N HA C CA CB H RESID 3 (S): ----- -0.243 ----- ----- ----- 1.199 RESID 4 (H): ----- -0.296 ----- ----- ----- 0.439 RESID 5 (Y): ----- -0.307 ----- ----- ----- 0.517 RESID 6 (G): ----- ----- ----- ----- ----- 1.246 RESID 7 (Q): ----- -0.061 ----- ----- ----- 0.400 RESID 8 (C): ----- 0.126 ----- ----- ----- -0.262 RESID 9 (G): ----- ----- ----- ----- ----- -0.516 RESID 10 (G): ----- ----- ----- ----- ----- 0.871 RESID 11 (I): ----- -0.170 ----- ----- ----- 0.170 RESID 12 (G): ----- ----- ----- ----- ----- 0.698 RESID 13 (Y): ----- -0.201 ----- ----- ----- 0.340 RESID 14 (S): ----- 0.110 ----- ----- ----- -0.059 RESID 15 (G): ----- ----- ----- ----- ----- -1.389 RESID 16 (P): ----- 0.031 ----- ----- ----- ----- RESID 17 (T): ----- -0.002 ----- ----- ----- -0.110 RESID 18 (V): ----- -0.142 ----- ----- ----- -0.052 RESID 19 (C): ----- -0.335 ----- ----- ----- 0.091 RESID 20 (A): ----- 0.311 ----- ----- ----- -0.782 RESID 21 (S): ----- -0.111 ----- ----- ----- -0.148 RESID 22 (G): ----- ----- ----- ----- ----- 1.051 RESID 23 (T): ----- 0.075 ----- ----- ----- 0.533 RESID 24 (T): ----- -0.061 ----- ----- ----- 0.539 RESID 25 (C): ----- -0.445 ----- ----- ----- 0.094 RESID 26 (Q): ----- -0.143 ----- ----- ----- 0.386 RESID 27 (V): ----- 0.348 ----- ----- ----- -0.077 RESID 28 (L): ----- 0.326 ----- ----- ----- 0.031 RESID 29 (N): ----- -0.323 ----- ----- ----- 0.610 RESID 30 (P): ----- -0.308 ----- ----- ----- ----- RESID 31 (Y): ----- -0.315 ----- ----- ----- 1.009 RESID 32 (Y): ----- -0.095 ----- ----- ----- -0.056 RESID 33 (S): ----- 0.530 ----- ----- ----- -0.998 RESID 34 (Q): ----- -0.379 ----- ----- ----- 0.648 RESID 35 (C): ----- -0.549 ----- ----- ----- -0.205 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 40 Average Difference: 0.101 +/- 0.292 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: 0.634 ppm Count: 32 Average Difference: -0.209 +/- 0.608 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.922 4.922 4.418 0.504 RESID 2 (Q): H 9.374 9.374 8.656 0.718 RESID 3 (S): HA 4.461 4.461 4.719 -0.258 RESID 3 (S): H 9.232 9.232 8.198 1.034 RESID 4 (H): HA 3.959 3.959 4.350 -0.391 RESID 4 (H): H 8.954 8.954 8.586 0.368 RESID 5 (Y): HA 4.020 4.020 4.281 -0.261 RESID 5 (Y): H 9.465 9.465 8.632 0.833 RESID 6 (G): H 8.769 8.769 7.726 1.043 RESID 7 (Q): HA 4.313 4.313 4.612 -0.299 RESID 7 (Q): H 8.643 8.643 8.506 0.137 RESID 8 (C): HA 5.245 5.245 4.759 0.486 RESID 8 (C): H 8.007 8.007 8.294 -0.287 RESID 9 (G): H 6.666 6.666 7.259 -0.593 RESID 10 (G): H 8.680 8.680 7.454 1.226 RESID 11 (I): HA 3.781 3.781 4.293 -0.512 RESID 11 (I): H 8.301 8.301 8.047 0.254 RESID 12 (G): H 9.106 9.106 8.403 0.703 RESID 13 (Y): HA 4.576 4.576 4.754 -0.178 RESID 13 (Y): H 7.959 7.959 7.487 0.472 RESID 14 (S): HA 4.476 4.476 4.440 0.036 RESID 14 (S): H 8.336 8.336 8.060 0.276 RESID 15 (G): H 5.317 5.317 6.666 -1.349 RESID 16 (P): HA 4.456 4.456 4.424 0.032 RESID 17 (T): HA 4.675 4.675 4.558 0.117 RESID 17 (T): H 8.244 8.244 8.476 -0.232 RESID 18 (V): HA 4.057 4.057 4.411 -0.354 RESID 18 (V): H 7.452 7.452 7.277 0.175 RESID 19 (C): HA 4.393 4.393 4.799 -0.406 RESID 19 (C): H 8.735 8.735 8.468 0.267 RESID 20 (A): HA 4.369 4.369 4.085 0.284 RESID 20 (A): H 7.505 7.505 8.404 -0.899 RESID 21 (S): HA 4.158 4.158 3.979 0.179 RESID 21 (S): H 8.715 8.715 8.936 -0.221 RESID 22 (G): H 8.908 8.908 8.356 0.552 RESID 23 (T): HA 4.659 4.659 4.438 0.221 RESID 23 (T): H 8.193 8.193 7.598 0.595 RESID 24 (T): HA 4.494 4.494 4.470 0.024 RESID 24 (T): H 9.377 9.377 8.114 1.263 RESID 25 (C): HA 4.599 4.599 4.907 -0.308 RESID 25 (C): H 8.879 8.879 8.517 0.362 RESID 26 (Q): HA 4.571 4.571 4.693 -0.122 RESID 26 (Q): H 9.023 9.023 9.148 -0.125 RESID 27 (V): HA 4.071 4.071 3.745 0.326 RESID 27 (V): H 8.687 8.687 8.690 -0.003 RESID 28 (L): HA 4.714 4.714 4.502 0.212 RESID 28 (L): H 8.658 8.658 8.390 0.268 RESID 29 (N): HA 4.912 4.912 5.223 -0.311 RESID 29 (N): H 8.625 8.625 8.481 0.144 RESID 30 (P): HA 4.203 4.203 4.574 -0.371 RESID 31 (Y): HA 4.388 4.388 4.667 -0.279 RESID 31 (Y): H 8.703 8.703 7.687 1.016 RESID 32 (Y): HA 4.599 4.599 4.716 -0.117 RESID 32 (Y): H 7.923 7.923 7.979 -0.056 RESID 33 (S): HA 5.198 5.198 4.659 0.539 RESID 33 (S): H 6.671 6.671 7.825 -1.154 RESID 34 (Q): HA 4.789 4.789 5.237 -0.448 RESID 34 (Q): H 9.114 9.114 8.450 0.664 RESID 35 (C): HA 5.082 5.082 5.676 -0.594 RESID 35 (C): H 8.487 8.487 8.586 -0.099 N HA C CA CB H RESID 3 (S): ----- -0.258 ----- ----- ----- 1.034 RESID 4 (H): ----- -0.391 ----- ----- ----- 0.368 RESID 5 (Y): ----- -0.261 ----- ----- ----- 0.833 RESID 6 (G): ----- ----- ----- ----- ----- 1.043 RESID 7 (Q): ----- -0.299 ----- ----- ----- 0.137 RESID 8 (C): ----- 0.486 ----- ----- ----- -0.287 RESID 9 (G): ----- ----- ----- ----- ----- -0.593 RESID 10 (G): ----- ----- ----- ----- ----- 1.226 RESID 11 (I): ----- -0.512 ----- ----- ----- 0.254 RESID 12 (G): ----- ----- ----- ----- ----- 0.703 RESID 13 (Y): ----- -0.178 ----- ----- ----- 0.472 RESID 14 (S): ----- 0.036 ----- ----- ----- 0.276 RESID 15 (G): ----- ----- ----- ----- ----- -1.349 RESID 16 (P): ----- 0.032 ----- ----- ----- ----- RESID 17 (T): ----- 0.117 ----- ----- ----- -0.232 RESID 18 (V): ----- -0.354 ----- ----- ----- 0.175 RESID 19 (C): ----- -0.406 ----- ----- ----- 0.267 RESID 20 (A): ----- 0.284 ----- ----- ----- -0.899 RESID 21 (S): ----- 0.179 ----- ----- ----- -0.221 RESID 22 (G): ----- ----- ----- ----- ----- 0.552 RESID 23 (T): ----- 0.221 ----- ----- ----- 0.595 RESID 24 (T): ----- 0.024 ----- ----- ----- 1.263 RESID 25 (C): ----- -0.308 ----- ----- ----- 0.362 RESID 26 (Q): ----- -0.122 ----- ----- ----- -0.125 RESID 27 (V): ----- 0.326 ----- ----- ----- -0.003 RESID 28 (L): ----- 0.212 ----- ----- ----- 0.268 RESID 29 (N): ----- -0.311 ----- ----- ----- 0.144 RESID 30 (P): ----- -0.371 ----- ----- ----- ----- RESID 31 (Y): ----- -0.279 ----- ----- ----- 1.016 RESID 32 (Y): ----- -0.117 ----- ----- ----- -0.056 RESID 33 (S): ----- 0.539 ----- ----- ----- -1.154 RESID 34 (Q): ----- -0.448 ----- ----- ----- 0.664 RESID 35 (C): ----- -0.594 ----- ----- ----- -0.099 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 40 Average Difference: 0.098 +/- 0.333 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: 0.672 ppm Count: 32 Average Difference: -0.230 +/- 0.642 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.922 4.922 4.472 0.450 RESID 2 (Q): H 9.374 9.374 8.601 0.773 RESID 3 (S): HA 4.461 4.461 4.805 -0.344 RESID 3 (S): H 9.232 9.232 8.268 0.964 RESID 4 (H): HA 3.959 3.959 4.399 -0.440 RESID 4 (H): H 8.954 8.954 8.644 0.310 RESID 5 (Y): HA 4.020 4.020 4.280 -0.260 RESID 5 (Y): H 9.465 9.465 8.603 0.862 RESID 6 (G): H 8.769 8.769 7.498 1.271 RESID 7 (Q): HA 4.313 4.313 4.513 -0.200 RESID 7 (Q): H 8.643 8.643 8.250 0.393 RESID 8 (C): HA 5.245 5.245 4.909 0.336 RESID 8 (C): H 8.007 8.007 8.350 -0.343 RESID 9 (G): H 6.666 6.666 7.317 -0.651 RESID 10 (G): H 8.680 8.680 7.459 1.221 RESID 11 (I): HA 3.781 3.781 3.888 -0.107 RESID 11 (I): H 8.301 8.301 9.002 -0.701 RESID 12 (G): H 9.106 9.106 8.290 0.816 RESID 13 (Y): HA 4.576 4.576 4.741 -0.165 RESID 13 (Y): H 7.959 7.959 7.781 0.178 RESID 14 (S): HA 4.476 4.476 4.430 0.046 RESID 14 (S): H 8.336 8.336 8.352 -0.016 RESID 15 (G): H 5.317 5.317 6.947 -1.630 RESID 16 (P): HA 4.456 4.456 4.554 -0.098 RESID 17 (T): HA 4.675 4.675 4.728 -0.053 RESID 17 (T): H 8.244 8.244 8.365 -0.121 RESID 18 (V): HA 4.057 4.057 4.241 -0.184 RESID 18 (V): H 7.452 7.452 7.194 0.258 RESID 19 (C): HA 4.393 4.393 4.651 -0.258 RESID 19 (C): H 8.735 8.735 8.561 0.174 RESID 20 (A): HA 4.369 4.369 4.063 0.306 RESID 20 (A): H 7.505 7.505 8.419 -0.914 RESID 21 (S): HA 4.158 4.158 4.074 0.084 RESID 21 (S): H 8.715 8.715 8.605 0.110 RESID 22 (G): H 8.908 8.908 8.472 0.436 RESID 23 (T): HA 4.659 4.659 4.349 0.310 RESID 23 (T): H 8.193 8.193 7.365 0.828 RESID 24 (T): HA 4.494 4.494 4.505 -0.011 RESID 24 (T): H 9.377 9.377 8.362 1.015 RESID 25 (C): HA 4.599 4.599 4.913 -0.314 RESID 25 (C): H 8.879 8.879 8.843 0.036 RESID 26 (Q): HA 4.571 4.571 4.707 -0.136 RESID 26 (Q): H 9.023 9.023 9.278 -0.255 RESID 27 (V): HA 4.071 4.071 3.970 0.101 RESID 27 (V): H 8.687 8.687 8.564 0.123 RESID 28 (L): HA 4.714 4.714 4.669 0.045 RESID 28 (L): H 8.658 8.658 8.350 0.308 RESID 29 (N): HA 4.912 4.912 5.279 -0.367 RESID 29 (N): H 8.625 8.625 7.913 0.712 RESID 30 (P): HA 4.203 4.203 4.348 -0.145 RESID 31 (Y): HA 4.388 4.388 4.634 -0.246 RESID 31 (Y): H 8.703 8.703 7.907 0.796 RESID 32 (Y): HA 4.599 4.599 4.675 -0.076 RESID 32 (Y): H 7.923 7.923 8.029 -0.106 RESID 33 (S): HA 5.198 5.198 4.684 0.514 RESID 33 (S): H 6.671 6.671 8.031 -1.360 RESID 34 (Q): HA 4.789 4.789 5.153 -0.364 RESID 34 (Q): H 9.114 9.114 8.921 0.193 RESID 35 (C): HA 5.082 5.082 5.694 -0.612 RESID 35 (C): H 8.487 8.487 8.729 -0.242 N HA C CA CB H RESID 3 (S): ----- -0.344 ----- ----- ----- 0.964 RESID 4 (H): ----- -0.440 ----- ----- ----- 0.310 RESID 5 (Y): ----- -0.260 ----- ----- ----- 0.862 RESID 6 (G): ----- ----- ----- ----- ----- 1.271 RESID 7 (Q): ----- -0.200 ----- ----- ----- 0.393 RESID 8 (C): ----- 0.336 ----- ----- ----- -0.343 RESID 9 (G): ----- ----- ----- ----- ----- -0.651 RESID 10 (G): ----- ----- ----- ----- ----- 1.221 RESID 11 (I): ----- -0.107 ----- ----- ----- -0.701 RESID 12 (G): ----- ----- ----- ----- ----- 0.816 RESID 13 (Y): ----- -0.165 ----- ----- ----- 0.178 RESID 14 (S): ----- 0.046 ----- ----- ----- -0.016 RESID 15 (G): ----- ----- ----- ----- ----- -1.630 RESID 16 (P): ----- -0.098 ----- ----- ----- ----- RESID 17 (T): ----- -0.053 ----- ----- ----- -0.121 RESID 18 (V): ----- -0.184 ----- ----- ----- 0.258 RESID 19 (C): ----- -0.258 ----- ----- ----- 0.174 RESID 20 (A): ----- 0.306 ----- ----- ----- -0.914 RESID 21 (S): ----- 0.084 ----- ----- ----- 0.110 RESID 22 (G): ----- ----- ----- ----- ----- 0.436 RESID 23 (T): ----- 0.310 ----- ----- ----- 0.828 RESID 24 (T): ----- -0.011 ----- ----- ----- 1.015 RESID 25 (C): ----- -0.314 ----- ----- ----- 0.036 RESID 26 (Q): ----- -0.136 ----- ----- ----- -0.255 RESID 27 (V): ----- 0.101 ----- ----- ----- 0.123 RESID 28 (L): ----- 0.045 ----- ----- ----- 0.308 RESID 29 (N): ----- -0.367 ----- ----- ----- 0.712 RESID 30 (P): ----- -0.145 ----- ----- ----- ----- RESID 31 (Y): ----- -0.246 ----- ----- ----- 0.796 RESID 32 (Y): ----- -0.076 ----- ----- ----- -0.106 RESID 33 (S): ----- 0.514 ----- ----- ----- -1.360 RESID 34 (Q): ----- -0.364 ----- ----- ----- 0.193 RESID 35 (C): ----- -0.612 ----- ----- ----- -0.242 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 40 Average Difference: 0.096 +/- 0.304 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: 0.710 ppm Count: 32 Average Difference: -0.170 +/- 0.701 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.922 4.922 4.634 0.288 RESID 2 (Q): H 9.374 9.374 8.855 0.519 RESID 3 (S): HA 4.461 4.461 4.662 -0.201 RESID 3 (S): H 9.232 9.232 8.023 1.209 RESID 4 (H): HA 3.959 3.959 4.195 -0.236 RESID 4 (H): H 8.954 8.954 8.566 0.388 RESID 5 (Y): HA 4.020 4.020 4.295 -0.275 RESID 5 (Y): H 9.465 9.465 9.035 0.430 RESID 6 (G): H 8.769 8.769 7.523 1.246 RESID 7 (Q): HA 4.313 4.313 4.439 -0.126 RESID 7 (Q): H 8.643 8.643 8.548 0.095 RESID 8 (C): HA 5.245 5.245 4.817 0.428 RESID 8 (C): H 8.007 8.007 8.322 -0.315 RESID 9 (G): H 6.666 6.666 7.243 -0.577 RESID 10 (G): H 8.680 8.680 7.631 1.049 RESID 11 (I): HA 3.781 3.781 3.902 -0.121 RESID 11 (I): H 8.301 8.301 8.398 -0.097 RESID 12 (G): H 9.106 9.106 8.377 0.729 RESID 13 (Y): HA 4.576 4.576 4.769 -0.193 RESID 13 (Y): H 7.959 7.959 7.542 0.417 RESID 14 (S): HA 4.476 4.476 4.355 0.121 RESID 14 (S): H 8.336 8.336 8.163 0.173 RESID 15 (G): H 5.317 5.317 6.675 -1.358 RESID 16 (P): HA 4.456 4.456 4.387 0.069 RESID 17 (T): HA 4.675 4.675 4.505 0.170 RESID 17 (T): H 8.244 8.244 8.587 -0.343 RESID 18 (V): HA 4.057 4.057 4.205 -0.148 RESID 18 (V): H 7.452 7.452 7.580 -0.128 RESID 19 (C): HA 4.393 4.393 4.809 -0.416 RESID 19 (C): H 8.735 8.735 8.671 0.064 RESID 20 (A): HA 4.369 4.369 4.050 0.319 RESID 20 (A): H 7.505 7.505 8.124 -0.619 RESID 21 (S): HA 4.158 4.158 4.245 -0.087 RESID 21 (S): H 8.715 8.715 8.846 -0.131 RESID 22 (G): H 8.908 8.908 7.872 1.036 RESID 23 (T): HA 4.659 4.659 4.452 0.207 RESID 23 (T): H 8.193 8.193 7.647 0.546 RESID 24 (T): HA 4.494 4.494 4.586 -0.092 RESID 24 (T): H 9.377 9.377 8.681 0.696 RESID 25 (C): HA 4.599 4.599 4.914 -0.315 RESID 25 (C): H 8.879 8.879 8.892 -0.013 RESID 26 (Q): HA 4.571 4.571 4.597 -0.026 RESID 26 (Q): H 9.023 9.023 8.571 0.452 RESID 27 (V): HA 4.071 4.071 3.733 0.338 RESID 27 (V): H 8.687 8.687 8.714 -0.027 RESID 28 (L): HA 4.714 4.714 4.415 0.299 RESID 28 (L): H 8.658 8.658 8.630 0.028 RESID 29 (N): HA 4.912 4.912 5.231 -0.319 RESID 29 (N): H 8.625 8.625 8.194 0.431 RESID 30 (P): HA 4.203 4.203 4.542 -0.339 RESID 31 (Y): HA 4.388 4.388 4.714 -0.326 RESID 31 (Y): H 8.703 8.703 7.736 0.967 RESID 32 (Y): HA 4.599 4.599 4.669 -0.070 RESID 32 (Y): H 7.923 7.923 8.182 -0.259 RESID 33 (S): HA 5.198 5.198 4.690 0.508 RESID 33 (S): H 6.671 6.671 7.840 -1.169 RESID 34 (Q): HA 4.789 4.789 5.195 -0.406 RESID 34 (Q): H 9.114 9.114 8.354 0.760 RESID 35 (C): HA 5.082 5.082 5.415 -0.333 RESID 35 (C): H 8.487 8.487 8.630 -0.143 N HA C CA CB H RESID 3 (S): ----- -0.201 ----- ----- ----- 1.209 RESID 4 (H): ----- -0.236 ----- ----- ----- 0.388 RESID 5 (Y): ----- -0.275 ----- ----- ----- 0.430 RESID 6 (G): ----- ----- ----- ----- ----- 1.246 RESID 7 (Q): ----- -0.126 ----- ----- ----- 0.095 RESID 8 (C): ----- 0.428 ----- ----- ----- -0.315 RESID 9 (G): ----- ----- ----- ----- ----- -0.577 RESID 10 (G): ----- ----- ----- ----- ----- 1.049 RESID 11 (I): ----- -0.121 ----- ----- ----- -0.097 RESID 12 (G): ----- ----- ----- ----- ----- 0.729 RESID 13 (Y): ----- -0.193 ----- ----- ----- 0.417 RESID 14 (S): ----- 0.121 ----- ----- ----- 0.173 RESID 15 (G): ----- ----- ----- ----- ----- -1.358 RESID 16 (P): ----- 0.069 ----- ----- ----- ----- RESID 17 (T): ----- 0.170 ----- ----- ----- -0.343 RESID 18 (V): ----- -0.148 ----- ----- ----- -0.128 RESID 19 (C): ----- -0.416 ----- ----- ----- 0.064 RESID 20 (A): ----- 0.319 ----- ----- ----- -0.619 RESID 21 (S): ----- -0.087 ----- ----- ----- -0.131 RESID 22 (G): ----- ----- ----- ----- ----- 1.036 RESID 23 (T): ----- 0.207 ----- ----- ----- 0.546 RESID 24 (T): ----- -0.092 ----- ----- ----- 0.696 RESID 25 (C): ----- -0.315 ----- ----- ----- -0.013 RESID 26 (Q): ----- -0.026 ----- ----- ----- 0.452 RESID 27 (V): ----- 0.338 ----- ----- ----- -0.027 RESID 28 (L): ----- 0.299 ----- ----- ----- 0.028 RESID 29 (N): ----- -0.319 ----- ----- ----- 0.431 RESID 30 (P): ----- -0.339 ----- ----- ----- ----- RESID 31 (Y): ----- -0.326 ----- ----- ----- 0.967 RESID 32 (Y): ----- -0.070 ----- ----- ----- -0.259 RESID 33 (S): ----- 0.508 ----- ----- ----- -1.169 RESID 34 (Q): ----- -0.406 ----- ----- ----- 0.760 RESID 35 (C): ----- -0.333 ----- ----- ----- -0.143 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 40 Average Difference: 0.072 +/- 0.298 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: 0.649 ppm Count: 32 Average Difference: -0.189 +/- 0.631 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.922 4.922 4.544 0.378 RESID 2 (Q): H 9.374 9.374 8.663 0.711 RESID 3 (S): HA 4.461 4.461 4.478 -0.017 RESID 3 (S): H 9.232 9.232 8.489 0.743 RESID 4 (H): HA 3.959 3.959 4.175 -0.216 RESID 4 (H): H 8.954 8.954 8.504 0.450 RESID 5 (Y): HA 4.020 4.020 4.240 -0.221 RESID 5 (Y): H 9.465 9.465 9.082 0.383 RESID 6 (G): H 8.769 8.769 7.462 1.307 RESID 7 (Q): HA 4.313 4.313 4.461 -0.148 RESID 7 (Q): H 8.643 8.643 8.331 0.312 RESID 8 (C): HA 5.245 5.245 4.916 0.329 RESID 8 (C): H 8.007 8.007 8.447 -0.440 RESID 9 (G): H 6.666 6.666 7.187 -0.521 RESID 10 (G): H 8.680 8.680 7.693 0.987 RESID 11 (I): HA 3.781 3.781 4.357 -0.576 RESID 11 (I): H 8.301 8.301 8.283 0.018 RESID 12 (G): H 9.106 9.106 8.391 0.715 RESID 13 (Y): HA 4.576 4.576 4.740 -0.164 RESID 13 (Y): H 7.959 7.959 7.642 0.317 RESID 14 (S): HA 4.476 4.476 4.357 0.119 RESID 14 (S): H 8.336 8.336 8.552 -0.216 RESID 15 (G): H 5.317 5.317 6.789 -1.472 RESID 16 (P): HA 4.456 4.456 4.429 0.027 RESID 17 (T): HA 4.675 4.675 4.474 0.201 RESID 17 (T): H 8.244 8.244 8.433 -0.189 RESID 18 (V): HA 4.057 4.057 4.214 -0.157 RESID 18 (V): H 7.452 7.452 7.431 0.021 RESID 19 (C): HA 4.393 4.393 4.669 -0.276 RESID 19 (C): H 8.735 8.735 8.539 0.196 RESID 20 (A): HA 4.369 4.369 4.142 0.227 RESID 20 (A): H 7.505 7.505 8.249 -0.744 RESID 21 (S): HA 4.158 4.158 4.224 -0.066 RESID 21 (S): H 8.715 8.715 8.821 -0.106 RESID 22 (G): H 8.908 8.908 8.111 0.797 RESID 23 (T): HA 4.659 4.659 4.568 0.091 RESID 23 (T): H 8.193 8.193 7.627 0.566 RESID 24 (T): HA 4.494 4.494 4.591 -0.097 RESID 24 (T): H 9.377 9.377 8.739 0.638 RESID 25 (C): HA 4.599 4.599 4.912 -0.313 RESID 25 (C): H 8.879 8.879 8.518 0.361 RESID 26 (Q): HA 4.571 4.571 4.687 -0.116 RESID 26 (Q): H 9.023 9.023 8.618 0.405 RESID 27 (V): HA 4.071 4.071 4.031 0.040 RESID 27 (V): H 8.687 8.687 8.497 0.190 RESID 28 (L): HA 4.714 4.714 4.590 0.124 RESID 28 (L): H 8.658 8.658 8.416 0.242 RESID 29 (N): HA 4.912 4.912 5.216 -0.304 RESID 29 (N): H 8.625 8.625 7.975 0.650 RESID 30 (P): HA 4.203 4.203 4.520 -0.317 RESID 31 (Y): HA 4.388 4.388 4.667 -0.279 RESID 31 (Y): H 8.703 8.703 7.762 0.941 RESID 32 (Y): HA 4.599 4.599 4.725 -0.126 RESID 32 (Y): H 7.923 7.923 8.064 -0.141 RESID 33 (S): HA 5.198 5.198 4.712 0.486 RESID 33 (S): H 6.671 6.671 7.926 -1.255 RESID 34 (Q): HA 4.789 4.789 5.069 -0.280 RESID 34 (Q): H 9.114 9.114 8.760 0.354 RESID 35 (C): HA 5.082 5.082 5.499 -0.417 RESID 35 (C): H 8.487 8.487 8.722 -0.235 N HA C CA CB H RESID 3 (S): ----- -0.017 ----- ----- ----- 0.743 RESID 4 (H): ----- -0.216 ----- ----- ----- 0.450 RESID 5 (Y): ----- -0.221 ----- ----- ----- 0.383 RESID 6 (G): ----- ----- ----- ----- ----- 1.307 RESID 7 (Q): ----- -0.148 ----- ----- ----- 0.312 RESID 8 (C): ----- 0.329 ----- ----- ----- -0.440 RESID 9 (G): ----- ----- ----- ----- ----- -0.521 RESID 10 (G): ----- ----- ----- ----- ----- 0.987 RESID 11 (I): ----- -0.576 ----- ----- ----- 0.018 RESID 12 (G): ----- ----- ----- ----- ----- 0.715 RESID 13 (Y): ----- -0.164 ----- ----- ----- 0.317 RESID 14 (S): ----- 0.119 ----- ----- ----- -0.216 RESID 15 (G): ----- ----- ----- ----- ----- -1.472 RESID 16 (P): ----- 0.027 ----- ----- ----- ----- RESID 17 (T): ----- 0.201 ----- ----- ----- -0.189 RESID 18 (V): ----- -0.157 ----- ----- ----- 0.021 RESID 19 (C): ----- -0.276 ----- ----- ----- 0.196 RESID 20 (A): ----- 0.227 ----- ----- ----- -0.744 RESID 21 (S): ----- -0.066 ----- ----- ----- -0.106 RESID 22 (G): ----- ----- ----- ----- ----- 0.797 RESID 23 (T): ----- 0.091 ----- ----- ----- 0.566 RESID 24 (T): ----- -0.097 ----- ----- ----- 0.638 RESID 25 (C): ----- -0.313 ----- ----- ----- 0.361 RESID 26 (Q): ----- -0.116 ----- ----- ----- 0.405 RESID 27 (V): ----- 0.040 ----- ----- ----- 0.190 RESID 28 (L): ----- 0.124 ----- ----- ----- 0.242 RESID 29 (N): ----- -0.304 ----- ----- ----- 0.650 RESID 30 (P): ----- -0.317 ----- ----- ----- ----- RESID 31 (Y): ----- -0.279 ----- ----- ----- 0.941 RESID 32 (Y): ----- -0.126 ----- ----- ----- -0.141 RESID 33 (S): ----- 0.486 ----- ----- ----- -1.255 RESID 34 (Q): ----- -0.280 ----- ----- ----- 0.354 RESID 35 (C): ----- -0.417 ----- ----- ----- -0.235 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 40 Average Difference: 0.115 +/- 0.290 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: 0.636 ppm Count: 32 Average Difference: -0.187 +/- 0.618 ppm