For BMRB entry 18043: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.818 4.818 4.803 0.015 RESID 2 (T): CB 69.477 69.477 70.580 -1.103 RESID 2 (T): H 8.533 8.533 7.995 0.538 RESID 3 (C): HA 4.770 4.770 4.643 0.127 RESID 3 (C): CB 41.532 41.532 26.745 14.787 RESID 3 (C): H 8.336 8.336 8.779 -0.443 RESID 4 (D): HA 4.611 4.611 4.636 -0.025 RESID 4 (D): CA 54.122 54.122 55.223 -1.101 RESID 4 (D): CB 41.608 41.608 41.814 -0.206 RESID 4 (D): H 8.225 8.225 7.881 0.344 RESID 5 (L): HA 4.296 4.296 4.841 -0.545 RESID 5 (L): CA 55.677 55.677 54.473 1.204 RESID 5 (L): CB 42.052 42.052 41.492 0.560 RESID 5 (L): H 8.383 8.383 8.403 -0.020 RESID 6 (L): HA 4.427 4.427 4.217 0.210 RESID 6 (L): CA 55.017 55.017 56.716 -1.699 RESID 6 (L): CB 42.108 42.108 42.077 0.031 RESID 6 (L): H 8.297 8.297 8.094 0.203 RESID 7 (S): HA 4.455 4.455 4.463 -0.008 RESID 7 (S): CA 58.540 58.540 58.338 0.202 RESID 7 (S): CB 63.927 63.927 63.527 0.400 RESID 7 (S): H 8.176 8.176 8.406 -0.230 RESID 8 (G): CA 45.425 45.425 44.821 0.604 RESID 8 (G): H 8.489 8.489 7.582 0.907 RESID 9 (T): HA 4.362 4.362 4.067 0.295 RESID 9 (T): CA 62.238 62.238 63.003 -0.765 RESID 9 (T): CB 69.659 69.659 69.255 0.404 RESID 9 (T): H 8.212 8.212 8.318 -0.106 RESID 10 (G): CA 45.434 45.434 45.336 0.098 RESID 10 (G): H 8.517 8.517 8.541 -0.024 RESID 11 (V): HA 4.116 4.116 3.680 0.436 RESID 11 (V): CA 62.530 62.530 64.519 -1.989 RESID 11 (V): CB 32.478 32.478 31.814 0.664 RESID 11 (V): H 7.925 7.925 7.947 -0.022 RESID 12 (K): HA 4.269 4.269 4.206 0.063 RESID 12 (K): CA 56.799 56.799 55.862 0.937 RESID 12 (K): CB 32.843 32.843 31.174 1.669 RESID 12 (K): H 8.354 8.354 8.155 0.199 RESID 13 (H): HA 4.781 4.781 4.347 0.434 RESID 13 (H): CB 30.453 30.453 29.821 0.632 RESID 13 (H): H 8.412 8.412 8.855 -0.443 RESID 14 (S): HA 4.444 4.444 4.170 0.274 RESID 14 (S): CA 59.475 59.475 60.254 -0.779 RESID 14 (S): CB 63.530 63.530 62.577 0.953 RESID 14 (S): H 8.260 8.260 8.393 -0.133 RESID 15 (A): HA 4.354 4.354 4.094 0.260 RESID 15 (A): CA 54.484 54.484 54.983 -0.499 RESID 15 (A): CB 18.247 18.247 18.011 0.236 RESID 15 (A): H 8.648 8.648 8.191 0.457 RESID 16 (C): HA 4.501 4.501 4.233 0.268 RESID 16 (C): CA 57.117 57.117 61.527 -4.410 RESID 16 (C): CB 35.801 35.801 25.249 10.552 RESID 16 (C): H 8.496 8.496 8.030 0.466 RESID 17 (A): HA 3.665 3.665 4.075 -0.410 RESID 17 (A): CA 56.211 56.211 55.102 1.109 RESID 17 (A): CB 17.760 17.760 18.285 -0.525 RESID 17 (A): H 8.445 8.445 7.502 0.943 RESID 18 (A): HA 4.082 4.082 3.909 0.173 RESID 18 (A): CA 55.222 55.222 55.138 0.084 RESID 18 (A): CB 18.143 18.143 18.324 -0.181 RESID 18 (A): H 8.037 8.037 8.052 -0.015 RESID 19 (H): HA 4.352 4.352 4.299 0.053 RESID 19 (H): CA 58.878 58.878 58.926 -0.048 RESID 19 (H): CB 28.542 28.542 30.062 -1.520 RESID 19 (H): H 8.124 8.124 8.138 -0.014 RESID 21 (L): HA 4.442 4.442 4.335 0.107 RESID 21 (L): CA 57.822 57.822 57.785 0.037 RESID 21 (L): CB 41.937 41.937 41.884 0.053 RESID 21 (L): H 8.597 8.597 8.282 0.315 RESID 22 (L): HA 4.179 4.179 4.085 0.094 RESID 22 (L): CA 57.281 57.281 56.749 0.532 RESID 22 (L): CB 41.854 41.854 41.600 0.254 RESID 22 (L): H 7.717 7.717 8.220 -0.503 RESID 23 (R): HA 4.385 4.385 4.493 -0.108 RESID 23 (R): CA 55.301 55.301 55.450 -0.150 RESID 23 (R): CB 30.184 30.184 30.660 -0.476 RESID 24 (G): CA 45.456 45.456 45.374 0.082 RESID 24 (G): H 7.865 7.865 8.301 -0.436 RESID 25 (N): HA 5.202 5.202 4.913 0.289 RESID 25 (N): CA 52.809 52.809 52.108 0.701 RESID 25 (N): CB 40.436 40.436 39.652 0.784 RESID 25 (N): H 7.874 7.874 7.710 0.164 RESID 26 (R): HA 4.337 4.337 4.221 0.116 RESID 26 (R): CA 57.017 57.017 56.713 0.304 RESID 26 (R): CB 30.999 30.999 29.608 1.391 RESID 26 (R): H 8.356 8.356 8.618 -0.262 RESID 27 (G): CA 44.832 44.832 44.523 0.309 RESID 27 (G): H 7.764 7.764 7.549 0.215 RESID 28 (G): CA 47.060 47.060 44.384 2.676 RESID 28 (G): H 8.290 8.290 8.079 0.211 RESID 29 (Y): HA 4.788 4.788 5.107 -0.319 RESID 29 (Y): CB 40.637 40.637 40.450 0.187 RESID 29 (Y): H 8.835 8.835 8.176 0.659 RESID 30 (C): HA 5.108 5.108 5.352 -0.244 RESID 30 (C): CA 55.090 55.090 57.747 -2.657 RESID 30 (C): CB 42.702 42.702 28.014 14.688 RESID 31 (N): HA 4.920 4.920 4.906 0.014 RESID 31 (N): CB 38.657 38.657 39.629 -0.972 RESID 31 (N): H 8.859 8.859 8.910 -0.051 RESID 32 (G): CA 46.420 46.420 46.024 0.396 RESID 32 (G): H 8.638 8.638 8.790 -0.152 RESID 33 (R): HA 4.461 4.461 4.421 0.040 RESID 33 (R): CA 54.995 54.995 55.097 -0.103 RESID 33 (R): CB 29.833 29.833 29.918 -0.085 RESID 33 (R): H 7.714 7.714 7.572 0.142 RESID 34 (A): HA 3.809 3.809 3.877 -0.068 RESID 34 (A): CA 53.351 53.351 52.825 0.527 RESID 34 (A): CB 16.450 16.450 17.512 -1.062 RESID 34 (A): H 8.306 8.306 7.828 0.478 RESID 35 (I): HA 4.135 4.135 4.240 -0.105 RESID 35 (I): CA 59.171 59.171 60.146 -0.975 RESID 35 (I): CB 38.867 38.867 39.804 -0.937 RESID 35 (I): H 7.512 7.512 7.401 0.111 RESID 36 (C): HA 4.694 4.694 5.114 -0.420 RESID 36 (C): CB 35.763 35.763 27.720 8.043 RESID 36 (C): H 8.476 8.476 8.413 0.063 RESID 37 (V): HA 3.984 3.984 4.193 -0.209 RESID 37 (V): CA 61.534 61.534 60.714 0.820 RESID 37 (V): H 9.182 9.182 8.889 0.293 RESID 38 (C): HA 5.440 5.440 4.586 0.854 RESID 38 (C): CA 52.075 52.075 58.994 -6.919 RESID 38 (C): CB 36.430 36.430 26.945 9.485 RESID 38 (C): H 8.620 8.620 8.883 -0.263 RESID 39 (R): HA 4.620 4.620 4.509 0.111 RESID 39 (R): CB 32.575 32.575 31.576 0.999 RESID 39 (R): H 8.525 8.525 8.799 -0.274 N HA C CA CB H RESID 3 (C): ----- 0.127 ----- ----- 14.787 -0.443 RESID 4 (D): ----- -0.025 ----- -1.101 -0.206 0.344 RESID 5 (L): ----- -0.545 ----- 1.204 0.560 -0.020 RESID 6 (L): ----- 0.210 ----- -1.699 0.031 0.203 RESID 7 (S): ----- -0.008 ----- 0.202 0.400 -0.230 RESID 8 (G): ----- ----- ----- 0.604 ----- 0.907 RESID 9 (T): ----- 0.295 ----- -0.765 0.404 -0.106 RESID 10 (G): ----- ----- ----- 0.098 ----- -0.024 RESID 11 (V): ----- 0.436 ----- -1.989 0.664 -0.022 RESID 12 (K): ----- 0.063 ----- 0.937 1.669 0.199 RESID 13 (H): ----- 0.434 ----- ----- 0.632 -0.443 RESID 14 (S): ----- 0.274 ----- -0.779 0.953 -0.133 RESID 15 (A): ----- 0.260 ----- -0.499 0.236 0.457 RESID 16 (C): ----- 0.268 ----- -4.410 10.552 0.466 RESID 17 (A): ----- -0.410 ----- 1.109 -0.525 0.943 RESID 18 (A): ----- 0.173 ----- 0.084 -0.181 -0.015 RESID 19 (H): ----- 0.053 ----- -0.048 -1.520 -0.014 RESID 21 (L): ----- 0.107 ----- 0.037 0.053 0.315 RESID 22 (L): ----- 0.094 ----- 0.532 0.254 -0.503 RESID 23 (R): ----- -0.108 ----- -0.150 -0.476 ----- RESID 24 (G): ----- ----- ----- 0.082 ----- -0.436 RESID 25 (N): ----- 0.289 ----- 0.701 0.784 0.164 RESID 26 (R): ----- 0.116 ----- 0.304 1.391 -0.262 RESID 27 (G): ----- ----- ----- 0.309 ----- 0.215 RESID 28 (G): ----- ----- ----- 2.676 ----- 0.211 RESID 29 (Y): ----- -0.319 ----- ----- 0.187 0.659 RESID 30 (C): ----- -0.244 ----- -2.657 14.688 ----- RESID 31 (N): ----- 0.014 ----- ----- -0.972 -0.051 RESID 32 (G): ----- ----- ----- 0.396 ----- -0.152 RESID 33 (R): ----- 0.040 ----- -0.103 -0.085 0.142 RESID 34 (A): ----- -0.068 ----- 0.527 -1.062 0.478 RESID 35 (I): ----- -0.105 ----- -0.975 -0.937 0.111 RESID 36 (C): ----- -0.420 ----- ----- 8.043 0.063 RESID 37 (V): ----- -0.209 ----- 0.820 ----- 0.293 RESID 38 (C): ----- 0.854 ----- -6.919 9.485 -0.263 RESID 39 (R): ----- 0.111 ----- ----- 0.999 -0.274 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 43 Average Difference: -0.086 +/- 0.302 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: 1.808 ppm Count: 30 Average Difference: 0.382 +/- 1.797 ppm DATA CS_STAT_INFO CB RMS: 4.886 ppm Count: 30 Average Difference: -1.990 +/- 4.539 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 35 Average Difference: -0.095 +/- 0.363 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.818 4.818 4.876 -0.058 RESID 2 (T): CB 69.477 69.477 70.526 -1.049 RESID 2 (T): H 8.533 8.533 8.152 0.381 RESID 3 (C): HA 4.770 4.770 4.672 0.098 RESID 3 (C): CB 41.532 41.532 26.601 14.931 RESID 3 (C): H 8.336 8.336 8.716 -0.380 RESID 4 (D): HA 4.611 4.611 4.581 0.030 RESID 4 (D): CA 54.122 54.122 55.007 -0.885 RESID 4 (D): CB 41.608 41.608 41.913 -0.305 RESID 4 (D): H 8.225 8.225 7.761 0.464 RESID 5 (L): HA 4.296 4.296 4.782 -0.486 RESID 5 (L): CA 55.677 55.677 54.361 1.316 RESID 5 (L): CB 42.052 42.052 41.681 0.371 RESID 5 (L): H 8.383 8.383 8.344 0.039 RESID 6 (L): HA 4.427 4.427 4.171 0.256 RESID 6 (L): CA 55.017 55.017 56.864 -1.847 RESID 6 (L): CB 42.108 42.108 42.033 0.075 RESID 6 (L): H 8.297 8.297 8.078 0.219 RESID 7 (S): HA 4.455 4.455 4.468 -0.013 RESID 7 (S): CA 58.540 58.540 58.326 0.214 RESID 7 (S): CB 63.927 63.927 63.097 0.830 RESID 7 (S): H 8.176 8.176 8.352 -0.176 RESID 8 (G): CA 45.425 45.425 44.825 0.600 RESID 8 (G): H 8.489 8.489 7.576 0.913 RESID 9 (T): HA 4.362 4.362 4.063 0.299 RESID 9 (T): CA 62.238 62.238 62.984 -0.746 RESID 9 (T): CB 69.659 69.659 69.252 0.407 RESID 9 (T): H 8.212 8.212 8.313 -0.101 RESID 10 (G): CA 45.434 45.434 45.314 0.120 RESID 10 (G): H 8.517 8.517 8.540 -0.023 RESID 11 (V): HA 4.116 4.116 3.628 0.488 RESID 11 (V): CA 62.530 62.530 64.232 -1.702 RESID 11 (V): CB 32.478 32.478 31.738 0.740 RESID 11 (V): H 7.925 7.925 7.918 0.007 RESID 12 (K): HA 4.269 4.269 4.147 0.122 RESID 12 (K): CA 56.799 56.799 55.918 0.881 RESID 12 (K): CB 32.843 32.843 31.048 1.795 RESID 12 (K): H 8.354 8.354 8.130 0.224 RESID 13 (H): HA 4.781 4.781 4.360 0.421 RESID 13 (H): CB 30.453 30.453 29.748 0.705 RESID 13 (H): H 8.412 8.412 8.690 -0.278 RESID 14 (S): HA 4.444 4.444 4.158 0.286 RESID 14 (S): CA 59.475 59.475 60.239 -0.764 RESID 14 (S): CB 63.530 63.530 62.496 1.034 RESID 14 (S): H 8.260 8.260 8.374 -0.114 RESID 15 (A): HA 4.354 4.354 4.096 0.258 RESID 15 (A): CA 54.484 54.484 55.063 -0.579 RESID 15 (A): CB 18.247 18.247 17.994 0.253 RESID 15 (A): H 8.648 8.648 8.164 0.484 RESID 16 (C): HA 4.501 4.501 4.145 0.356 RESID 16 (C): CA 57.117 57.117 61.986 -4.869 RESID 16 (C): CB 35.801 35.801 25.463 10.338 RESID 16 (C): H 8.496 8.496 7.909 0.587 RESID 17 (A): HA 3.665 3.665 4.037 -0.372 RESID 17 (A): CA 56.211 56.211 55.088 1.123 RESID 17 (A): CB 17.760 17.760 18.273 -0.513 RESID 17 (A): H 8.445 8.445 8.132 0.313 RESID 18 (A): HA 4.082 4.082 3.924 0.158 RESID 18 (A): CA 55.222 55.222 55.101 0.121 RESID 18 (A): CB 18.143 18.143 18.354 -0.211 RESID 18 (A): H 8.037 8.037 8.237 -0.200 RESID 19 (H): HA 4.352 4.352 4.271 0.081 RESID 19 (H): CA 58.878 58.878 60.131 -1.253 RESID 19 (H): CB 28.542 28.542 29.892 -1.350 RESID 19 (H): H 8.124 8.124 8.266 -0.142 RESID 21 (L): HA 4.442 4.442 4.315 0.127 RESID 21 (L): CA 57.822 57.822 57.745 0.077 RESID 21 (L): CB 41.937 41.937 41.828 0.110 RESID 21 (L): H 8.597 8.597 8.181 0.416 RESID 22 (L): HA 4.179 4.179 4.029 0.150 RESID 22 (L): CA 57.281 57.281 56.792 0.489 RESID 22 (L): CB 41.854 41.854 41.513 0.341 RESID 22 (L): H 7.717 7.717 8.147 -0.430 RESID 23 (R): HA 4.385 4.385 4.361 0.024 RESID 23 (R): CA 55.301 55.301 55.644 -0.343 RESID 23 (R): CB 30.184 30.184 30.503 -0.319 RESID 24 (G): CA 45.456 45.456 45.231 0.225 RESID 24 (G): H 7.865 7.865 8.228 -0.363 RESID 25 (N): HA 5.202 5.202 4.919 0.283 RESID 25 (N): CA 52.809 52.809 52.359 0.450 RESID 25 (N): CB 40.436 40.436 39.631 0.805 RESID 25 (N): H 7.874 7.874 7.699 0.175 RESID 26 (R): HA 4.337 4.337 4.208 0.129 RESID 26 (R): CA 57.017 57.017 56.618 0.399 RESID 26 (R): CB 30.999 30.999 29.705 1.294 RESID 26 (R): H 8.356 8.356 8.753 -0.397 RESID 27 (G): CA 44.832 44.832 44.525 0.307 RESID 27 (G): H 7.764 7.764 7.550 0.214 RESID 28 (G): CA 47.060 47.060 44.290 2.770 RESID 28 (G): H 8.290 8.290 8.083 0.207 RESID 29 (Y): HA 4.788 4.788 5.113 -0.325 RESID 29 (Y): CB 40.637 40.637 40.434 0.203 RESID 29 (Y): H 8.835 8.835 8.216 0.619 RESID 30 (C): HA 5.108 5.108 5.313 -0.205 RESID 30 (C): CA 55.090 55.090 57.566 -2.476 RESID 30 (C): CB 42.702 42.702 28.338 14.364 RESID 31 (N): HA 4.920 4.920 4.980 -0.060 RESID 31 (N): CB 38.657 38.657 39.451 -0.794 RESID 31 (N): H 8.859 8.859 8.860 -0.001 RESID 32 (G): CA 46.420 46.420 45.984 0.436 RESID 32 (G): H 8.638 8.638 8.781 -0.143 RESID 33 (R): HA 4.461 4.461 4.402 0.059 RESID 33 (R): CA 54.995 54.995 55.120 -0.125 RESID 33 (R): CB 29.833 29.833 29.915 -0.082 RESID 33 (R): H 7.714 7.714 7.585 0.129 RESID 34 (A): HA 3.809 3.809 3.889 -0.080 RESID 34 (A): CA 53.351 53.351 52.817 0.534 RESID 34 (A): CB 16.450 16.450 17.456 -1.006 RESID 34 (A): H 8.306 8.306 7.815 0.491 RESID 35 (I): HA 4.135 4.135 4.414 -0.279 RESID 35 (I): CA 59.171 59.171 59.968 -0.797 RESID 35 (I): CB 38.867 38.867 40.090 -1.222 RESID 35 (I): H 7.512 7.512 7.393 0.119 RESID 36 (C): HA 4.694 4.694 5.065 -0.371 RESID 36 (C): CB 35.763 35.763 27.623 8.140 RESID 36 (C): H 8.476 8.476 8.373 0.103 RESID 37 (V): HA 3.984 3.984 4.228 -0.244 RESID 37 (V): CA 61.534 61.534 60.728 0.806 RESID 37 (V): H 9.182 9.182 8.934 0.248 RESID 38 (C): HA 5.440 5.440 4.611 0.829 RESID 38 (C): CA 52.075 52.075 59.103 -7.028 RESID 38 (C): CB 36.430 36.430 26.949 9.481 RESID 38 (C): H 8.620 8.620 8.941 -0.321 RESID 39 (R): HA 4.620 4.620 4.566 0.054 RESID 39 (R): CB 32.575 32.575 31.723 0.852 RESID 39 (R): H 8.525 8.525 8.827 -0.302 N HA C CA CB H RESID 3 (C): ----- 0.098 ----- ----- 14.931 -0.380 RESID 4 (D): ----- 0.030 ----- -0.885 -0.305 0.464 RESID 5 (L): ----- -0.486 ----- 1.316 0.371 0.039 RESID 6 (L): ----- 0.256 ----- -1.847 0.075 0.219 RESID 7 (S): ----- -0.013 ----- 0.214 0.830 -0.176 RESID 8 (G): ----- ----- ----- 0.600 ----- 0.913 RESID 9 (T): ----- 0.299 ----- -0.746 0.407 -0.101 RESID 10 (G): ----- ----- ----- 0.120 ----- -0.023 RESID 11 (V): ----- 0.488 ----- -1.702 0.740 0.007 RESID 12 (K): ----- 0.122 ----- 0.881 1.795 0.224 RESID 13 (H): ----- 0.421 ----- ----- 0.705 -0.278 RESID 14 (S): ----- 0.286 ----- -0.764 1.034 -0.114 RESID 15 (A): ----- 0.258 ----- -0.579 0.253 0.484 RESID 16 (C): ----- 0.356 ----- -4.869 10.338 0.587 RESID 17 (A): ----- -0.372 ----- 1.123 -0.513 0.313 RESID 18 (A): ----- 0.158 ----- 0.121 -0.211 -0.200 RESID 19 (H): ----- 0.081 ----- -1.253 -1.350 -0.142 RESID 21 (L): ----- 0.127 ----- 0.077 0.110 0.416 RESID 22 (L): ----- 0.150 ----- 0.489 0.341 -0.430 RESID 23 (R): ----- 0.024 ----- -0.343 -0.319 ----- RESID 24 (G): ----- ----- ----- 0.225 ----- -0.363 RESID 25 (N): ----- 0.283 ----- 0.450 0.805 0.175 RESID 26 (R): ----- 0.129 ----- 0.399 1.294 -0.397 RESID 27 (G): ----- ----- ----- 0.307 ----- 0.214 RESID 28 (G): ----- ----- ----- 2.770 ----- 0.207 RESID 29 (Y): ----- -0.325 ----- ----- 0.203 0.619 RESID 30 (C): ----- -0.205 ----- -2.476 14.364 ----- RESID 31 (N): ----- -0.060 ----- ----- -0.794 -0.001 RESID 32 (G): ----- ----- ----- 0.436 ----- -0.143 RESID 33 (R): ----- 0.059 ----- -0.125 -0.082 0.129 RESID 34 (A): ----- -0.080 ----- 0.534 -1.006 0.491 RESID 35 (I): ----- -0.279 ----- -0.797 -1.222 0.119 RESID 36 (C): ----- -0.371 ----- ----- 8.140 0.103 RESID 37 (V): ----- -0.244 ----- 0.806 ----- 0.248 RESID 38 (C): ----- 0.829 ----- -7.028 9.481 -0.321 RESID 39 (R): ----- 0.054 ----- ----- 0.852 -0.302 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 43 Average Difference: -0.091 +/- 0.308 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: 1.861 ppm Count: 30 Average Difference: 0.418 +/- 1.844 ppm DATA CS_STAT_INFO CB RMS: 4.859 ppm Count: 30 Average Difference: -2.007 +/- 4.501 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 35 Average Difference: -0.085 +/- 0.333 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.818 4.818 4.769 0.049 RESID 2 (T): CB 69.477 69.477 70.367 -0.890 RESID 2 (T): H 8.533 8.533 8.158 0.375 RESID 3 (C): HA 4.770 4.770 4.571 0.199 RESID 3 (C): CB 41.532 41.532 26.667 14.865 RESID 3 (C): H 8.336 8.336 8.839 -0.503 RESID 4 (D): HA 4.611 4.611 4.582 0.029 RESID 4 (D): CA 54.122 54.122 54.896 -0.774 RESID 4 (D): CB 41.608 41.608 42.169 -0.561 RESID 4 (D): H 8.225 8.225 7.924 0.301 RESID 5 (L): HA 4.296 4.296 4.661 -0.365 RESID 5 (L): CA 55.677 55.677 53.997 1.680 RESID 5 (L): CB 42.052 42.052 40.472 1.580 RESID 5 (L): H 8.383 8.383 8.526 -0.143 RESID 6 (L): HA 4.427 4.427 4.217 0.210 RESID 6 (L): CA 55.017 55.017 56.489 -1.472 RESID 6 (L): CB 42.108 42.108 42.227 -0.119 RESID 6 (L): H 8.297 8.297 7.416 0.881 RESID 7 (S): HA 4.455 4.455 4.429 0.026 RESID 7 (S): CA 58.540 58.540 58.125 0.415 RESID 7 (S): CB 63.927 63.927 63.532 0.395 RESID 7 (S): H 8.176 8.176 8.479 -0.303 RESID 8 (G): CA 45.425 45.425 44.773 0.652 RESID 8 (G): H 8.489 8.489 7.501 0.988 RESID 9 (T): HA 4.362 4.362 4.047 0.315 RESID 9 (T): CA 62.238 62.238 63.028 -0.790 RESID 9 (T): CB 69.659 69.659 69.132 0.527 RESID 9 (T): H 8.212 8.212 8.368 -0.156 RESID 10 (G): CA 45.434 45.434 45.478 -0.044 RESID 10 (G): H 8.517 8.517 8.687 -0.170 RESID 11 (V): HA 4.116 4.116 3.644 0.472 RESID 11 (V): CA 62.530 62.530 64.884 -2.354 RESID 11 (V): CB 32.478 32.478 31.844 0.634 RESID 11 (V): H 7.925 7.925 7.937 -0.012 RESID 12 (K): HA 4.269 4.269 4.234 0.035 RESID 12 (K): CA 56.799 56.799 55.883 0.916 RESID 12 (K): CB 32.843 32.843 30.434 2.409 RESID 12 (K): H 8.354 8.354 8.246 0.108 RESID 13 (H): HA 4.781 4.781 4.509 0.272 RESID 13 (H): CB 30.453 30.453 29.771 0.682 RESID 13 (H): H 8.412 8.412 8.452 -0.040 RESID 14 (S): HA 4.444 4.444 4.161 0.283 RESID 14 (S): CA 59.475 59.475 60.336 -0.861 RESID 14 (S): CB 63.530 63.530 62.666 0.864 RESID 14 (S): H 8.260 8.260 8.392 -0.132 RESID 15 (A): HA 4.354 4.354 4.100 0.254 RESID 15 (A): CA 54.484 54.484 55.070 -0.586 RESID 15 (A): CB 18.247 18.247 18.015 0.232 RESID 15 (A): H 8.648 8.648 8.110 0.538 RESID 16 (C): HA 4.501 4.501 4.130 0.371 RESID 16 (C): CA 57.117 57.117 61.593 -4.476 RESID 16 (C): CB 35.801 35.801 25.364 10.437 RESID 16 (C): H 8.496 8.496 7.824 0.672 RESID 17 (A): HA 3.665 3.665 4.044 -0.379 RESID 17 (A): CA 56.211 56.211 55.063 1.148 RESID 17 (A): CB 17.760 17.760 18.334 -0.574 RESID 17 (A): H 8.445 8.445 7.769 0.676 RESID 18 (A): HA 4.082 4.082 3.922 0.160 RESID 18 (A): CA 55.222 55.222 55.083 0.139 RESID 18 (A): CB 18.143 18.143 18.349 -0.206 RESID 18 (A): H 8.037 8.037 8.284 -0.247 RESID 19 (H): HA 4.352 4.352 4.280 0.072 RESID 19 (H): CA 58.878 58.878 59.891 -1.013 RESID 19 (H): CB 28.542 28.542 29.821 -1.279 RESID 19 (H): H 8.124 8.124 8.296 -0.172 RESID 21 (L): HA 4.442 4.442 4.293 0.149 RESID 21 (L): CA 57.822 57.822 57.805 0.017 RESID 21 (L): CB 41.937 41.937 41.856 0.081 RESID 21 (L): H 8.597 8.597 8.256 0.341 RESID 22 (L): HA 4.179 4.179 4.030 0.149 RESID 22 (L): CA 57.281 57.281 56.704 0.577 RESID 22 (L): CB 41.854 41.854 41.482 0.372 RESID 22 (L): H 7.717 7.717 8.026 -0.309 RESID 23 (R): HA 4.385 4.385 4.423 -0.038 RESID 23 (R): CA 55.301 55.301 55.441 -0.140 RESID 23 (R): CB 30.184 30.184 30.584 -0.400 RESID 24 (G): CA 45.456 45.456 45.339 0.117 RESID 24 (G): H 7.865 7.865 8.277 -0.412 RESID 25 (N): HA 5.202 5.202 4.866 0.336 RESID 25 (N): CA 52.809 52.809 52.522 0.287 RESID 25 (N): CB 40.436 40.436 39.549 0.887 RESID 25 (N): H 7.874 7.874 7.526 0.348 RESID 26 (R): HA 4.337 4.337 4.201 0.136 RESID 26 (R): CA 57.017 57.017 56.732 0.285 RESID 26 (R): CB 30.999 30.999 29.757 1.242 RESID 26 (R): H 8.356 8.356 8.767 -0.411 RESID 27 (G): CA 44.832 44.832 44.503 0.329 RESID 27 (G): H 7.764 7.764 7.541 0.223 RESID 28 (G): CA 47.060 47.060 43.913 3.147 RESID 28 (G): H 8.290 8.290 8.093 0.197 RESID 29 (Y): HA 4.788 4.788 5.113 -0.325 RESID 29 (Y): CB 40.637 40.637 40.509 0.128 RESID 29 (Y): H 8.835 8.835 8.304 0.531 RESID 30 (C): HA 5.108 5.108 5.400 -0.292 RESID 30 (C): CA 55.090 55.090 57.662 -2.572 RESID 30 (C): CB 42.702 42.702 28.114 14.588 RESID 31 (N): HA 4.920 4.920 4.881 0.039 RESID 31 (N): CB 38.657 38.657 39.592 -0.935 RESID 31 (N): H 8.859 8.859 8.821 0.038 RESID 32 (G): CA 46.420 46.420 46.077 0.343 RESID 32 (G): H 8.638 8.638 8.801 -0.163 RESID 33 (R): HA 4.461 4.461 4.415 0.046 RESID 33 (R): CA 54.995 54.995 55.122 -0.127 RESID 33 (R): CB 29.833 29.833 29.900 -0.067 RESID 33 (R): H 7.714 7.714 7.574 0.140 RESID 34 (A): HA 3.809 3.809 3.884 -0.075 RESID 34 (A): CA 53.351 53.351 52.778 0.573 RESID 34 (A): CB 16.450 16.450 17.408 -0.958 RESID 34 (A): H 8.306 8.306 7.927 0.379 RESID 35 (I): HA 4.135 4.135 4.261 -0.126 RESID 35 (I): CA 59.171 59.171 59.967 -0.796 RESID 35 (I): CB 38.867 38.867 39.983 -1.116 RESID 35 (I): H 7.512 7.512 7.386 0.126 RESID 36 (C): HA 4.694 4.694 5.024 -0.330 RESID 36 (C): CB 35.763 35.763 27.256 8.508 RESID 36 (C): H 8.476 8.476 8.318 0.158 RESID 37 (V): HA 3.984 3.984 4.219 -0.235 RESID 37 (V): CA 61.534 61.534 60.677 0.857 RESID 37 (V): H 9.182 9.182 8.909 0.273 RESID 38 (C): HA 5.440 5.440 4.568 0.872 RESID 38 (C): CA 52.075 52.075 59.145 -7.070 RESID 38 (C): CB 36.430 36.430 26.840 9.590 RESID 38 (C): H 8.620 8.620 8.928 -0.308 RESID 39 (R): HA 4.620 4.620 4.564 0.056 RESID 39 (R): CB 32.575 32.575 31.662 0.913 RESID 39 (R): H 8.525 8.525 8.827 -0.302 N HA C CA CB H RESID 3 (C): ----- 0.199 ----- ----- 14.865 -0.503 RESID 4 (D): ----- 0.029 ----- -0.774 -0.561 0.301 RESID 5 (L): ----- -0.365 ----- 1.680 1.580 -0.143 RESID 6 (L): ----- 0.210 ----- -1.472 -0.119 0.881 RESID 7 (S): ----- 0.026 ----- 0.415 0.395 -0.303 RESID 8 (G): ----- ----- ----- 0.652 ----- 0.988 RESID 9 (T): ----- 0.315 ----- -0.790 0.527 -0.156 RESID 10 (G): ----- ----- ----- -0.044 ----- -0.170 RESID 11 (V): ----- 0.472 ----- -2.354 0.634 -0.012 RESID 12 (K): ----- 0.035 ----- 0.916 2.409 0.108 RESID 13 (H): ----- 0.272 ----- ----- 0.682 -0.040 RESID 14 (S): ----- 0.283 ----- -0.861 0.864 -0.132 RESID 15 (A): ----- 0.254 ----- -0.586 0.232 0.538 RESID 16 (C): ----- 0.371 ----- -4.476 10.437 0.672 RESID 17 (A): ----- -0.379 ----- 1.148 -0.574 0.676 RESID 18 (A): ----- 0.160 ----- 0.139 -0.206 -0.247 RESID 19 (H): ----- 0.072 ----- -1.013 -1.279 -0.172 RESID 21 (L): ----- 0.149 ----- 0.017 0.081 0.341 RESID 22 (L): ----- 0.149 ----- 0.577 0.372 -0.309 RESID 23 (R): ----- -0.038 ----- -0.140 -0.400 ----- RESID 24 (G): ----- ----- ----- 0.117 ----- -0.412 RESID 25 (N): ----- 0.336 ----- 0.287 0.887 0.348 RESID 26 (R): ----- 0.136 ----- 0.285 1.242 -0.411 RESID 27 (G): ----- ----- ----- 0.329 ----- 0.223 RESID 28 (G): ----- ----- ----- 3.147 ----- 0.197 RESID 29 (Y): ----- -0.325 ----- ----- 0.128 0.531 RESID 30 (C): ----- -0.292 ----- -2.572 14.588 ----- RESID 31 (N): ----- 0.039 ----- ----- -0.935 0.038 RESID 32 (G): ----- ----- ----- 0.343 ----- -0.163 RESID 33 (R): ----- 0.046 ----- -0.127 -0.067 0.140 RESID 34 (A): ----- -0.075 ----- 0.573 -0.958 0.379 RESID 35 (I): ----- -0.126 ----- -0.796 -1.116 0.126 RESID 36 (C): ----- -0.330 ----- ----- 8.508 0.158 RESID 37 (V): ----- -0.235 ----- 0.857 ----- 0.273 RESID 38 (C): ----- 0.872 ----- -7.070 9.590 -0.308 RESID 39 (R): ----- 0.056 ----- ----- 0.913 -0.302 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 43 Average Difference: -0.098 +/- 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: 1.877 ppm Count: 30 Average Difference: 0.386 +/- 1.868 ppm DATA CS_STAT_INFO CB RMS: 4.923 ppm Count: 30 Average Difference: -2.061 +/- 4.547 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 35 Average Difference: -0.100 +/- 0.380 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.818 4.818 4.889 -0.071 RESID 2 (T): CB 69.477 69.477 70.467 -0.990 RESID 2 (T): H 8.533 8.533 8.118 0.415 RESID 3 (C): HA 4.770 4.770 4.632 0.138 RESID 3 (C): CB 41.532 41.532 26.683 14.849 RESID 3 (C): H 8.336 8.336 8.684 -0.348 RESID 4 (D): HA 4.611 4.611 4.559 0.052 RESID 4 (D): CA 54.122 54.122 55.083 -0.961 RESID 4 (D): CB 41.608 41.608 41.880 -0.272 RESID 4 (D): H 8.225 8.225 7.754 0.471 RESID 5 (L): HA 4.296 4.296 4.794 -0.498 RESID 5 (L): CA 55.677 55.677 54.359 1.318 RESID 5 (L): CB 42.052 42.052 41.687 0.365 RESID 5 (L): H 8.383 8.383 8.338 0.045 RESID 6 (L): HA 4.427 4.427 4.184 0.243 RESID 6 (L): CA 55.017 55.017 56.514 -1.498 RESID 6 (L): CB 42.108 42.108 42.042 0.066 RESID 6 (L): H 8.297 8.297 7.925 0.372 RESID 7 (S): HA 4.455 4.455 4.410 0.045 RESID 7 (S): CA 58.540 58.540 58.483 0.057 RESID 7 (S): CB 63.927 63.927 63.305 0.622 RESID 7 (S): H 8.176 8.176 8.195 -0.019 RESID 8 (G): CA 45.425 45.425 44.803 0.622 RESID 8 (G): H 8.489 8.489 7.563 0.926 RESID 9 (T): HA 4.362 4.362 4.045 0.317 RESID 9 (T): CA 62.238 62.238 63.035 -0.797 RESID 9 (T): CB 69.659 69.659 69.206 0.453 RESID 9 (T): H 8.212 8.212 8.295 -0.083 RESID 10 (G): CA 45.434 45.434 45.320 0.114 RESID 10 (G): H 8.517 8.517 8.529 -0.012 RESID 11 (V): HA 4.116 4.116 3.646 0.470 RESID 11 (V): CA 62.530 62.530 64.524 -1.994 RESID 11 (V): CB 32.478 32.478 31.806 0.672 RESID 11 (V): H 7.925 7.925 7.944 -0.019 RESID 12 (K): HA 4.269 4.269 4.261 0.008 RESID 12 (K): CA 56.799 56.799 56.139 0.660 RESID 12 (K): CB 32.843 32.843 31.721 1.122 RESID 12 (K): H 8.354 8.354 8.044 0.310 RESID 13 (H): HA 4.781 4.781 4.349 0.432 RESID 13 (H): CB 30.453 30.453 29.710 0.743 RESID 13 (H): H 8.412 8.412 8.888 -0.476 RESID 14 (S): HA 4.444 4.444 4.158 0.286 RESID 14 (S): CA 59.475 59.475 60.231 -0.756 RESID 14 (S): CB 63.530 63.530 62.535 0.995 RESID 14 (S): H 8.260 8.260 8.374 -0.114 RESID 15 (A): HA 4.354 4.354 4.099 0.255 RESID 15 (A): CA 54.484 54.484 55.037 -0.553 RESID 15 (A): CB 18.247 18.247 18.012 0.235 RESID 15 (A): H 8.648 8.648 8.241 0.407 RESID 16 (C): HA 4.501 4.501 4.147 0.354 RESID 16 (C): CA 57.117 57.117 61.945 -4.828 RESID 16 (C): CB 35.801 35.801 25.467 10.334 RESID 16 (C): H 8.496 8.496 7.935 0.561 RESID 17 (A): HA 3.665 3.665 4.037 -0.372 RESID 17 (A): CA 56.211 56.211 55.073 1.138 RESID 17 (A): CB 17.760 17.760 18.267 -0.507 RESID 17 (A): H 8.445 8.445 8.111 0.334 RESID 18 (A): HA 4.082 4.082 3.919 0.163 RESID 18 (A): CA 55.222 55.222 55.106 0.116 RESID 18 (A): CB 18.143 18.143 18.342 -0.199 RESID 18 (A): H 8.037 8.037 8.180 -0.143 RESID 19 (H): HA 4.352 4.352 4.332 0.020 RESID 19 (H): CA 58.878 58.878 59.747 -0.869 RESID 19 (H): CB 28.542 28.542 29.917 -1.375 RESID 19 (H): H 8.124 8.124 8.214 -0.090 RESID 21 (L): HA 4.442 4.442 4.302 0.140 RESID 21 (L): CA 57.822 57.822 57.780 0.042 RESID 21 (L): CB 41.937 41.937 41.838 0.099 RESID 21 (L): H 8.597 8.597 8.310 0.287 RESID 22 (L): HA 4.179 4.179 4.034 0.145 RESID 22 (L): CA 57.281 57.281 56.720 0.561 RESID 22 (L): CB 41.854 41.854 41.515 0.339 RESID 22 (L): H 7.717 7.717 8.159 -0.442 RESID 23 (R): HA 4.385 4.385 4.418 -0.033 RESID 23 (R): CA 55.301 55.301 55.505 -0.204 RESID 23 (R): CB 30.184 30.184 30.581 -0.397 RESID 24 (G): CA 45.456 45.456 45.295 0.161 RESID 24 (G): H 7.865 7.865 8.265 -0.400 RESID 25 (N): HA 5.202 5.202 4.892 0.310 RESID 25 (N): CA 52.809 52.809 52.471 0.338 RESID 25 (N): CB 40.436 40.436 39.536 0.900 RESID 25 (N): H 7.874 7.874 7.640 0.234 RESID 26 (R): HA 4.337 4.337 4.206 0.131 RESID 26 (R): CA 57.017 57.017 56.684 0.333 RESID 26 (R): CB 30.999 30.999 29.760 1.239 RESID 26 (R): H 8.356 8.356 8.763 -0.407 RESID 27 (G): CA 44.832 44.832 44.518 0.314 RESID 27 (G): H 7.764 7.764 7.556 0.208 RESID 28 (G): CA 47.060 47.060 44.346 2.714 RESID 28 (G): H 8.290 8.290 8.091 0.199 RESID 29 (Y): HA 4.788 4.788 5.110 -0.322 RESID 29 (Y): CB 40.637 40.637 40.458 0.179 RESID 29 (Y): H 8.835 8.835 8.235 0.600 RESID 30 (C): HA 5.108 5.108 5.304 -0.196 RESID 30 (C): CA 55.090 55.090 57.496 -2.406 RESID 30 (C): CB 42.702 42.702 28.414 14.288 RESID 31 (N): HA 4.920 4.920 4.971 -0.051 RESID 31 (N): CB 38.657 38.657 39.384 -0.727 RESID 31 (N): H 8.859 8.859 8.870 -0.011 RESID 32 (G): CA 46.420 46.420 45.968 0.452 RESID 32 (G): H 8.638 8.638 8.778 -0.140 RESID 33 (R): HA 4.461 4.461 4.411 0.050 RESID 33 (R): CA 54.995 54.995 55.092 -0.097 RESID 33 (R): CB 29.833 29.833 29.901 -0.068 RESID 33 (R): H 7.714 7.714 7.567 0.147 RESID 34 (A): HA 3.809 3.809 3.872 -0.063 RESID 34 (A): CA 53.351 53.351 52.812 0.539 RESID 34 (A): CB 16.450 16.450 17.485 -1.035 RESID 34 (A): H 8.306 8.306 7.784 0.522 RESID 35 (I): HA 4.135 4.135 4.403 -0.268 RESID 35 (I): CA 59.171 59.171 60.030 -0.859 RESID 35 (I): CB 38.867 38.867 39.951 -1.084 RESID 35 (I): H 7.512 7.512 7.382 0.130 RESID 36 (C): HA 4.694 4.694 5.053 -0.359 RESID 36 (C): CB 35.763 35.763 27.725 8.038 RESID 36 (C): H 8.476 8.476 8.427 0.049 RESID 37 (V): HA 3.984 3.984 4.220 -0.236 RESID 37 (V): CA 61.534 61.534 60.750 0.784 RESID 37 (V): H 9.182 9.182 8.932 0.250 RESID 38 (C): HA 5.440 5.440 4.623 0.817 RESID 38 (C): CA 52.075 52.075 59.065 -6.990 RESID 38 (C): CB 36.430 36.430 26.949 9.481 RESID 38 (C): H 8.620 8.620 8.929 -0.309 RESID 39 (R): HA 4.620 4.620 4.549 0.071 RESID 39 (R): CB 32.575 32.575 31.688 0.887 RESID 39 (R): H 8.525 8.525 8.821 -0.296 N HA C CA CB H RESID 3 (C): ----- 0.138 ----- ----- 14.849 -0.348 RESID 4 (D): ----- 0.052 ----- -0.961 -0.272 0.471 RESID 5 (L): ----- -0.498 ----- 1.318 0.365 0.045 RESID 6 (L): ----- 0.243 ----- -1.498 0.066 0.372 RESID 7 (S): ----- 0.045 ----- 0.057 0.622 -0.019 RESID 8 (G): ----- ----- ----- 0.622 ----- 0.926 RESID 9 (T): ----- 0.317 ----- -0.797 0.453 -0.083 RESID 10 (G): ----- ----- ----- 0.114 ----- -0.012 RESID 11 (V): ----- 0.470 ----- -1.994 0.672 -0.019 RESID 12 (K): ----- 0.008 ----- 0.660 1.122 0.310 RESID 13 (H): ----- 0.432 ----- ----- 0.743 -0.476 RESID 14 (S): ----- 0.286 ----- -0.756 0.995 -0.114 RESID 15 (A): ----- 0.255 ----- -0.553 0.235 0.407 RESID 16 (C): ----- 0.354 ----- -4.828 10.334 0.561 RESID 17 (A): ----- -0.372 ----- 1.138 -0.507 0.334 RESID 18 (A): ----- 0.163 ----- 0.116 -0.199 -0.143 RESID 19 (H): ----- 0.020 ----- -0.869 -1.375 -0.090 RESID 21 (L): ----- 0.140 ----- 0.042 0.099 0.287 RESID 22 (L): ----- 0.145 ----- 0.561 0.339 -0.442 RESID 23 (R): ----- -0.033 ----- -0.204 -0.397 ----- RESID 24 (G): ----- ----- ----- 0.161 ----- -0.400 RESID 25 (N): ----- 0.310 ----- 0.338 0.900 0.234 RESID 26 (R): ----- 0.131 ----- 0.333 1.239 -0.407 RESID 27 (G): ----- ----- ----- 0.314 ----- 0.208 RESID 28 (G): ----- ----- ----- 2.714 ----- 0.199 RESID 29 (Y): ----- -0.322 ----- ----- 0.179 0.600 RESID 30 (C): ----- -0.196 ----- -2.406 14.288 ----- RESID 31 (N): ----- -0.051 ----- ----- -0.727 -0.011 RESID 32 (G): ----- ----- ----- 0.452 ----- -0.140 RESID 33 (R): ----- 0.050 ----- -0.097 -0.068 0.147 RESID 34 (A): ----- -0.063 ----- 0.539 -1.035 0.522 RESID 35 (I): ----- -0.268 ----- -0.859 -1.084 0.130 RESID 36 (C): ----- -0.359 ----- ----- 8.038 0.049 RESID 37 (V): ----- -0.236 ----- 0.784 ----- 0.250 RESID 38 (C): ----- 0.817 ----- -6.990 9.481 -0.309 RESID 39 (R): ----- 0.071 ----- ----- 0.887 -0.296 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 43 Average Difference: -0.093 +/- 0.309 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: 1.836 ppm Count: 30 Average Difference: 0.418 +/- 1.819 ppm DATA CS_STAT_INFO CB RMS: 4.829 ppm Count: 30 Average Difference: -1.975 +/- 4.481 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 35 Average Difference: -0.090 +/- 0.337 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.818 4.818 4.719 0.099 RESID 2 (T): CB 69.477 69.477 70.525 -1.048 RESID 2 (T): H 8.533 8.533 7.981 0.552 RESID 3 (C): HA 4.770 4.770 4.626 0.144 RESID 3 (C): CB 41.532 41.532 26.626 14.906 RESID 3 (C): H 8.336 8.336 8.675 -0.339 RESID 4 (D): HA 4.611 4.611 4.576 0.035 RESID 4 (D): CA 54.122 54.122 54.907 -0.785 RESID 4 (D): CB 41.608 41.608 41.826 -0.218 RESID 4 (D): H 8.225 8.225 7.715 0.510 RESID 5 (L): HA 4.296 4.296 4.724 -0.428 RESID 5 (L): CA 55.677 55.677 54.537 1.140 RESID 5 (L): CB 42.052 42.052 41.501 0.551 RESID 5 (L): H 8.383 8.383 8.420 -0.037 RESID 6 (L): HA 4.427 4.427 4.219 0.208 RESID 6 (L): CA 55.017 55.017 56.673 -1.656 RESID 6 (L): CB 42.108 42.108 42.103 0.005 RESID 6 (L): H 8.297 8.297 8.047 0.250 RESID 7 (S): HA 4.455 4.455 4.452 0.003 RESID 7 (S): CA 58.540 58.540 58.362 0.178 RESID 7 (S): CB 63.927 63.927 63.525 0.402 RESID 7 (S): H 8.176 8.176 8.427 -0.251 RESID 8 (G): CA 45.425 45.425 44.865 0.560 RESID 8 (G): H 8.489 8.489 7.533 0.956 RESID 9 (T): HA 4.362 4.362 4.080 0.282 RESID 9 (T): CA 62.238 62.238 62.977 -0.740 RESID 9 (T): CB 69.659 69.659 69.260 0.399 RESID 9 (T): H 8.212 8.212 8.314 -0.102 RESID 10 (G): CA 45.434 45.434 45.319 0.114 RESID 10 (G): H 8.517 8.517 8.551 -0.034 RESID 11 (V): HA 4.116 4.116 3.696 0.420 RESID 11 (V): CA 62.530 62.530 64.401 -1.871 RESID 11 (V): CB 32.478 32.478 31.789 0.689 RESID 11 (V): H 7.925 7.925 7.943 -0.018 RESID 12 (K): HA 4.269 4.269 4.235 0.034 RESID 12 (K): CA 56.799 56.799 56.283 0.516 RESID 12 (K): CB 32.843 32.843 31.614 1.229 RESID 12 (K): H 8.354 8.354 8.096 0.258 RESID 13 (H): HA 4.781 4.781 4.356 0.425 RESID 13 (H): CB 30.453 30.453 29.755 0.698 RESID 13 (H): H 8.412 8.412 8.834 -0.422 RESID 14 (S): HA 4.444 4.444 4.167 0.277 RESID 14 (S): CA 59.475 59.475 60.371 -0.896 RESID 14 (S): CB 63.530 63.530 62.666 0.863 RESID 14 (S): H 8.260 8.260 8.398 -0.138 RESID 15 (A): HA 4.354 4.354 4.111 0.243 RESID 15 (A): CA 54.484 54.484 55.038 -0.553 RESID 15 (A): CB 18.247 18.247 18.019 0.228 RESID 15 (A): H 8.648 8.648 8.214 0.434 RESID 16 (C): HA 4.501 4.501 4.193 0.308 RESID 16 (C): CA 57.117 57.117 61.403 -4.286 RESID 16 (C): CB 35.801 35.801 25.297 10.504 RESID 16 (C): H 8.496 8.496 7.894 0.602 RESID 17 (A): HA 3.665 3.665 4.049 -0.384 RESID 17 (A): CA 56.211 56.211 55.106 1.105 RESID 17 (A): CB 17.760 17.760 18.318 -0.558 RESID 17 (A): H 8.445 8.445 7.941 0.504 RESID 18 (A): HA 4.082 4.082 3.920 0.162 RESID 18 (A): CA 55.222 55.222 55.117 0.105 RESID 18 (A): CB 18.143 18.143 18.348 -0.205 RESID 18 (A): H 8.037 8.037 8.188 -0.151 RESID 19 (H): HA 4.352 4.352 4.276 0.076 RESID 19 (H): CA 58.878 58.878 60.278 -1.400 RESID 19 (H): CB 28.542 28.542 29.925 -1.383 RESID 19 (H): H 8.124 8.124 8.245 -0.121 RESID 21 (L): HA 4.442 4.442 4.322 0.120 RESID 21 (L): CA 57.822 57.822 57.764 0.058 RESID 21 (L): CB 41.937 41.937 41.828 0.109 RESID 21 (L): H 8.597 8.597 8.229 0.368 RESID 22 (L): HA 4.179 4.179 4.015 0.164 RESID 22 (L): CA 57.281 57.281 56.926 0.355 RESID 22 (L): CB 41.854 41.854 41.511 0.343 RESID 22 (L): H 7.717 7.717 8.155 -0.438 RESID 23 (R): HA 4.385 4.385 4.349 0.036 RESID 23 (R): CA 55.301 55.301 55.724 -0.423 RESID 23 (R): CB 30.184 30.184 30.474 -0.290 RESID 24 (G): CA 45.456 45.456 45.206 0.250 RESID 24 (G): H 7.865 7.865 8.239 -0.374 RESID 25 (N): HA 5.202 5.202 4.967 0.235 RESID 25 (N): CA 52.809 52.809 52.265 0.544 RESID 25 (N): CB 40.436 40.436 39.694 0.742 RESID 25 (N): H 7.874 7.874 7.708 0.166 RESID 26 (R): HA 4.337 4.337 4.216 0.121 RESID 26 (R): CA 57.017 57.017 56.624 0.393 RESID 26 (R): CB 30.999 30.999 29.929 1.070 RESID 26 (R): H 8.356 8.356 8.778 -0.422 RESID 27 (G): CA 44.832 44.832 44.520 0.312 RESID 27 (G): H 7.764 7.764 7.551 0.213 RESID 28 (G): CA 47.060 47.060 44.338 2.722 RESID 28 (G): H 8.290 8.290 8.078 0.212 RESID 29 (Y): HA 4.788 4.788 5.141 -0.353 RESID 29 (Y): CB 40.637 40.637 40.469 0.168 RESID 29 (Y): H 8.835 8.835 8.195 0.640 RESID 30 (C): HA 5.108 5.108 5.335 -0.227 RESID 30 (C): CA 55.090 55.090 57.788 -2.698 RESID 30 (C): CB 42.702 42.702 28.061 14.641 RESID 31 (N): HA 4.920 4.920 4.914 0.006 RESID 31 (N): CB 38.657 38.657 39.713 -1.056 RESID 31 (N): H 8.859 8.859 8.841 0.018 RESID 32 (G): CA 46.420 46.420 46.011 0.409 RESID 32 (G): H 8.638 8.638 8.793 -0.155 RESID 33 (R): HA 4.461 4.461 4.409 0.052 RESID 33 (R): CA 54.995 54.995 55.118 -0.123 RESID 33 (R): CB 29.833 29.833 29.937 -0.104 RESID 33 (R): H 7.714 7.714 7.580 0.134 RESID 34 (A): HA 3.809 3.809 3.868 -0.059 RESID 34 (A): CA 53.351 53.351 52.809 0.541 RESID 34 (A): CB 16.450 16.450 17.452 -1.002 RESID 34 (A): H 8.306 8.306 7.846 0.460 RESID 35 (I): HA 4.135 4.135 4.238 -0.103 RESID 35 (I): CA 59.171 59.171 59.992 -0.821 RESID 35 (I): CB 38.867 38.867 40.089 -1.222 RESID 35 (I): H 7.512 7.512 7.372 0.140 RESID 36 (C): HA 4.694 4.694 5.016 -0.322 RESID 36 (C): CB 35.763 35.763 27.555 8.208 RESID 36 (C): H 8.476 8.476 8.242 0.234 RESID 37 (V): HA 3.984 3.984 4.218 -0.234 RESID 37 (V): CA 61.534 61.534 60.725 0.809 RESID 37 (V): H 9.182 9.182 8.945 0.237 RESID 38 (C): HA 5.440 5.440 4.594 0.846 RESID 38 (C): CA 52.075 52.075 59.106 -7.031 RESID 38 (C): CB 36.430 36.430 26.945 9.485 RESID 38 (C): H 8.620 8.620 8.928 -0.308 RESID 39 (R): HA 4.620 4.620 4.568 0.052 RESID 39 (R): CB 32.575 32.575 31.732 0.843 RESID 39 (R): H 8.525 8.525 8.823 -0.298 N HA C CA CB H RESID 3 (C): ----- 0.144 ----- ----- 14.906 -0.339 RESID 4 (D): ----- 0.035 ----- -0.785 -0.218 0.510 RESID 5 (L): ----- -0.428 ----- 1.140 0.551 -0.037 RESID 6 (L): ----- 0.208 ----- -1.656 0.005 0.250 RESID 7 (S): ----- 0.003 ----- 0.178 0.402 -0.251 RESID 8 (G): ----- ----- ----- 0.560 ----- 0.956 RESID 9 (T): ----- 0.282 ----- -0.740 0.399 -0.102 RESID 10 (G): ----- ----- ----- 0.114 ----- -0.034 RESID 11 (V): ----- 0.420 ----- -1.871 0.689 -0.018 RESID 12 (K): ----- 0.034 ----- 0.516 1.229 0.258 RESID 13 (H): ----- 0.425 ----- ----- 0.698 -0.422 RESID 14 (S): ----- 0.277 ----- -0.896 0.863 -0.138 RESID 15 (A): ----- 0.243 ----- -0.553 0.228 0.434 RESID 16 (C): ----- 0.308 ----- -4.286 10.504 0.602 RESID 17 (A): ----- -0.384 ----- 1.105 -0.558 0.504 RESID 18 (A): ----- 0.162 ----- 0.105 -0.205 -0.151 RESID 19 (H): ----- 0.076 ----- -1.400 -1.383 -0.121 RESID 21 (L): ----- 0.120 ----- 0.058 0.109 0.368 RESID 22 (L): ----- 0.164 ----- 0.355 0.343 -0.438 RESID 23 (R): ----- 0.036 ----- -0.423 -0.290 ----- RESID 24 (G): ----- ----- ----- 0.250 ----- -0.374 RESID 25 (N): ----- 0.235 ----- 0.544 0.742 0.166 RESID 26 (R): ----- 0.121 ----- 0.393 1.070 -0.422 RESID 27 (G): ----- ----- ----- 0.312 ----- 0.213 RESID 28 (G): ----- ----- ----- 2.722 ----- 0.212 RESID 29 (Y): ----- -0.353 ----- ----- 0.168 0.640 RESID 30 (C): ----- -0.227 ----- -2.698 14.641 ----- RESID 31 (N): ----- 0.006 ----- ----- -1.056 0.018 RESID 32 (G): ----- ----- ----- 0.409 ----- -0.155 RESID 33 (R): ----- 0.052 ----- -0.123 -0.104 0.134 RESID 34 (A): ----- -0.059 ----- 0.541 -1.002 0.460 RESID 35 (I): ----- -0.103 ----- -0.821 -1.222 0.140 RESID 36 (C): ----- -0.322 ----- ----- 8.208 0.234 RESID 37 (V): ----- -0.234 ----- 0.809 ----- 0.237 RESID 38 (C): ----- 0.846 ----- -7.031 9.485 -0.308 RESID 39 (R): ----- 0.052 ----- ----- 0.843 -0.298 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: 43 Average Difference: -0.095 +/- 0.294 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: 1.815 ppm Count: 30 Average Difference: 0.439 +/- 1.791 ppm DATA CS_STAT_INFO CB RMS: 4.892 ppm Count: 30 Average Difference: -1.967 +/- 4.555 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 35 Average Difference: -0.094 +/- 0.354 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.818 4.818 4.828 -0.010 RESID 2 (T): CB 69.477 69.477 70.335 -0.858 RESID 2 (T): H 8.533 8.533 8.144 0.389 RESID 3 (C): HA 4.770 4.770 4.567 0.203 RESID 3 (C): CB 41.532 41.532 26.530 15.002 RESID 3 (C): H 8.336 8.336 8.755 -0.419 RESID 4 (D): HA 4.611 4.611 4.561 0.050 RESID 4 (D): CA 54.122 54.122 55.179 -1.058 RESID 4 (D): CB 41.608 41.608 42.175 -0.566 RESID 4 (D): H 8.225 8.225 7.886 0.339 RESID 5 (L): HA 4.296 4.296 4.797 -0.501 RESID 5 (L): CA 55.677 55.677 54.162 1.515 RESID 5 (L): CB 42.052 42.052 41.801 0.251 RESID 5 (L): H 8.383 8.383 8.322 0.061 RESID 6 (L): HA 4.427 4.427 4.189 0.238 RESID 6 (L): CA 55.017 55.017 56.694 -1.677 RESID 6 (L): CB 42.108 42.108 42.062 0.046 RESID 6 (L): H 8.297 8.297 7.879 0.418 RESID 7 (S): HA 4.455 4.455 4.476 -0.021 RESID 7 (S): CA 58.540 58.540 58.151 0.389 RESID 7 (S): CB 63.927 63.927 63.206 0.721 RESID 7 (S): H 8.176 8.176 8.487 -0.311 RESID 8 (G): CA 45.425 45.425 44.753 0.672 RESID 8 (G): H 8.489 8.489 7.583 0.906 RESID 9 (T): HA 4.362 4.362 4.104 0.258 RESID 9 (T): CA 62.238 62.238 63.497 -1.259 RESID 9 (T): CB 69.659 69.659 69.366 0.293 RESID 9 (T): H 8.212 8.212 8.265 -0.053 RESID 10 (G): CA 45.434 45.434 45.409 0.025 RESID 10 (G): H 8.517 8.517 8.475 0.042 RESID 11 (V): HA 4.116 4.116 3.703 0.413 RESID 11 (V): CA 62.530 62.530 64.647 -2.117 RESID 11 (V): CB 32.478 32.478 31.801 0.677 RESID 11 (V): H 7.925 7.925 7.948 -0.023 RESID 12 (K): HA 4.269 4.269 4.247 0.022 RESID 12 (K): CA 56.799 56.799 55.757 1.042 RESID 12 (K): CB 32.843 32.843 30.947 1.896 RESID 12 (K): H 8.354 8.354 8.190 0.164 RESID 13 (H): HA 4.781 4.781 4.407 0.374 RESID 13 (H): CB 30.453 30.453 29.783 0.670 RESID 13 (H): H 8.412 8.412 8.790 -0.378 RESID 14 (S): HA 4.444 4.444 4.168 0.276 RESID 14 (S): CA 59.475 59.475 60.429 -0.954 RESID 14 (S): CB 63.530 63.530 62.722 0.808 RESID 14 (S): H 8.260 8.260 8.417 -0.157 RESID 15 (A): HA 4.354 4.354 4.111 0.243 RESID 15 (A): CA 54.484 54.484 55.082 -0.598 RESID 15 (A): CB 18.247 18.247 17.998 0.249 RESID 15 (A): H 8.648 8.648 8.070 0.578 RESID 16 (C): HA 4.501 4.501 4.142 0.359 RESID 16 (C): CA 57.117 57.117 61.503 -4.386 RESID 16 (C): CB 35.801 35.801 25.326 10.475 RESID 16 (C): H 8.496 8.496 7.845 0.651 RESID 17 (A): HA 3.665 3.665 4.048 -0.383 RESID 17 (A): CA 56.211 56.211 55.080 1.131 RESID 17 (A): CB 17.760 17.760 18.331 -0.571 RESID 17 (A): H 8.445 8.445 7.758 0.687 RESID 18 (A): HA 4.082 4.082 3.922 0.160 RESID 18 (A): CA 55.222 55.222 55.095 0.127 RESID 18 (A): CB 18.143 18.143 18.335 -0.192 RESID 18 (A): H 8.037 8.037 8.344 -0.307 RESID 19 (H): HA 4.352 4.352 4.345 0.007 RESID 19 (H): CA 58.878 58.878 59.728 -0.850 RESID 19 (H): CB 28.542 28.542 29.883 -1.341 RESID 19 (H): H 8.124 8.124 8.156 -0.032 RESID 21 (L): HA 4.442 4.442 4.311 0.131 RESID 21 (L): CA 57.822 57.822 57.794 0.028 RESID 21 (L): CB 41.937 41.937 41.871 0.066 RESID 21 (L): H 8.597 8.597 8.348 0.249 RESID 22 (L): HA 4.179 4.179 4.031 0.148 RESID 22 (L): CA 57.281 57.281 56.725 0.556 RESID 22 (L): CB 41.854 41.854 41.503 0.351 RESID 22 (L): H 7.717 7.717 8.105 -0.388 RESID 23 (R): HA 4.385 4.385 4.415 -0.030 RESID 23 (R): CA 55.301 55.301 55.497 -0.196 RESID 23 (R): CB 30.184 30.184 30.594 -0.410 RESID 24 (G): CA 45.456 45.456 45.304 0.152 RESID 24 (G): H 7.865 7.865 8.270 -0.405 RESID 25 (N): HA 5.202 5.202 4.883 0.319 RESID 25 (N): CA 52.809 52.809 52.458 0.351 RESID 25 (N): CB 40.436 40.436 39.598 0.838 RESID 25 (N): H 7.874 7.874 7.602 0.272 RESID 26 (R): HA 4.337 4.337 4.232 0.105 RESID 26 (R): CA 57.017 57.017 56.480 0.537 RESID 26 (R): CB 30.999 30.999 29.893 1.105 RESID 26 (R): H 8.356 8.356 8.800 -0.444 RESID 27 (G): CA 44.832 44.832 44.345 0.487 RESID 27 (G): H 7.764 7.764 7.581 0.183 RESID 28 (G): CA 47.060 47.060 44.453 2.607 RESID 28 (G): H 8.290 8.290 8.191 0.099 RESID 29 (Y): HA 4.788 4.788 5.127 -0.339 RESID 29 (Y): CB 40.637 40.637 40.782 -0.145 RESID 29 (Y): H 8.835 8.835 8.233 0.602 RESID 30 (C): HA 5.108 5.108 5.359 -0.251 RESID 30 (C): CA 55.090 55.090 57.530 -2.440 RESID 30 (C): CB 42.702 42.702 28.346 14.356 RESID 31 (N): HA 4.920 4.920 4.891 0.029 RESID 31 (N): CB 38.657 38.657 39.654 -0.997 RESID 31 (N): H 8.859 8.859 8.785 0.074 RESID 32 (G): CA 46.420 46.420 46.022 0.398 RESID 32 (G): H 8.638 8.638 8.815 -0.177 RESID 33 (R): HA 4.461 4.461 4.405 0.056 RESID 33 (R): CA 54.995 54.995 55.136 -0.141 RESID 33 (R): CB 29.833 29.833 29.810 0.023 RESID 33 (R): H 7.714 7.714 7.586 0.128 RESID 34 (A): HA 3.809 3.809 3.881 -0.072 RESID 34 (A): CA 53.351 53.351 52.772 0.579 RESID 34 (A): CB 16.450 16.450 17.470 -1.020 RESID 34 (A): H 8.306 8.306 7.840 0.466 RESID 35 (I): HA 4.135 4.135 4.378 -0.243 RESID 35 (I): CA 59.171 59.171 59.935 -0.764 RESID 35 (I): CB 38.867 38.867 40.015 -1.148 RESID 35 (I): H 7.512 7.512 7.361 0.151 RESID 36 (C): HA 4.694 4.694 4.991 -0.297 RESID 36 (C): CB 35.763 35.763 27.367 8.396 RESID 36 (C): H 8.476 8.476 8.365 0.111 RESID 37 (V): HA 3.984 3.984 4.233 -0.249 RESID 37 (V): CA 61.534 61.534 60.725 0.809 RESID 37 (V): H 9.182 9.182 8.912 0.270 RESID 38 (C): HA 5.440 5.440 4.573 0.867 RESID 38 (C): CA 52.075 52.075 59.267 -7.192 RESID 38 (C): CB 36.430 36.430 26.876 9.554 RESID 38 (C): H 8.620 8.620 8.956 -0.336 RESID 39 (R): HA 4.620 4.620 4.586 0.034 RESID 39 (R): CB 32.575 32.575 31.780 0.794 RESID 39 (R): H 8.525 8.525 8.832 -0.307 N HA C CA CB H RESID 3 (C): ----- 0.203 ----- ----- 15.002 -0.419 RESID 4 (D): ----- 0.050 ----- -1.058 -0.566 0.339 RESID 5 (L): ----- -0.501 ----- 1.515 0.251 0.061 RESID 6 (L): ----- 0.238 ----- -1.677 0.046 0.418 RESID 7 (S): ----- -0.021 ----- 0.389 0.721 -0.311 RESID 8 (G): ----- ----- ----- 0.672 ----- 0.906 RESID 9 (T): ----- 0.258 ----- -1.259 0.293 -0.053 RESID 10 (G): ----- ----- ----- 0.025 ----- 0.042 RESID 11 (V): ----- 0.413 ----- -2.117 0.677 -0.023 RESID 12 (K): ----- 0.022 ----- 1.042 1.896 0.164 RESID 13 (H): ----- 0.374 ----- ----- 0.670 -0.378 RESID 14 (S): ----- 0.276 ----- -0.954 0.808 -0.157 RESID 15 (A): ----- 0.243 ----- -0.598 0.249 0.578 RESID 16 (C): ----- 0.359 ----- -4.386 10.475 0.651 RESID 17 (A): ----- -0.383 ----- 1.131 -0.571 0.687 RESID 18 (A): ----- 0.160 ----- 0.127 -0.192 -0.307 RESID 19 (H): ----- 0.007 ----- -0.850 -1.341 -0.032 RESID 21 (L): ----- 0.131 ----- 0.028 0.066 0.249 RESID 22 (L): ----- 0.148 ----- 0.556 0.351 -0.388 RESID 23 (R): ----- -0.030 ----- -0.196 -0.410 ----- RESID 24 (G): ----- ----- ----- 0.152 ----- -0.405 RESID 25 (N): ----- 0.319 ----- 0.351 0.838 0.272 RESID 26 (R): ----- 0.105 ----- 0.537 1.105 -0.444 RESID 27 (G): ----- ----- ----- 0.487 ----- 0.183 RESID 28 (G): ----- ----- ----- 2.607 ----- 0.099 RESID 29 (Y): ----- -0.339 ----- ----- -0.145 0.602 RESID 30 (C): ----- -0.251 ----- -2.440 14.356 ----- RESID 31 (N): ----- 0.029 ----- ----- -0.997 0.074 RESID 32 (G): ----- ----- ----- 0.398 ----- -0.177 RESID 33 (R): ----- 0.056 ----- -0.141 0.023 0.128 RESID 34 (A): ----- -0.072 ----- 0.579 -1.020 0.466 RESID 35 (I): ----- -0.243 ----- -0.764 -1.148 0.151 RESID 36 (C): ----- -0.297 ----- ----- 8.396 0.111 RESID 37 (V): ----- -0.249 ----- 0.809 ----- 0.270 RESID 38 (C): ----- 0.867 ----- -7.192 9.554 -0.336 RESID 39 (R): ----- 0.034 ----- ----- 0.794 -0.307 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 43 Average Difference: -0.091 +/- 0.295 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: 1.860 ppm Count: 30 Average Difference: 0.407 +/- 1.846 ppm DATA CS_STAT_INFO CB RMS: 4.892 ppm Count: 30 Average Difference: -1.977 +/- 4.551 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 35 Average Difference: -0.089 +/- 0.361 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.818 4.818 4.789 0.029 RESID 2 (T): CB 69.477 69.477 70.472 -0.996 RESID 2 (T): H 8.533 8.533 8.124 0.409 RESID 3 (C): HA 4.770 4.770 4.639 0.131 RESID 3 (C): CB 41.532 41.532 26.673 14.859 RESID 3 (C): H 8.336 8.336 8.849 -0.513 RESID 4 (D): HA 4.611 4.611 4.567 0.044 RESID 4 (D): CA 54.122 54.122 55.064 -0.942 RESID 4 (D): CB 41.608 41.608 42.058 -0.450 RESID 4 (D): H 8.225 8.225 7.844 0.381 RESID 5 (L): HA 4.296 4.296 4.684 -0.388 RESID 5 (L): CA 55.677 55.677 54.287 1.390 RESID 5 (L): CB 42.052 42.052 41.019 1.033 RESID 5 (L): H 8.383 8.383 8.499 -0.116 RESID 6 (L): HA 4.427 4.427 4.187 0.240 RESID 6 (L): CA 55.017 55.017 56.686 -1.669 RESID 6 (L): CB 42.108 42.108 42.129 -0.021 RESID 6 (L): H 8.297 8.297 7.457 0.840 RESID 7 (S): HA 4.455 4.455 4.484 -0.029 RESID 7 (S): CA 58.540 58.540 58.254 0.286 RESID 7 (S): CB 63.927 63.927 63.703 0.224 RESID 7 (S): H 8.176 8.176 8.433 -0.257 RESID 8 (G): CA 45.425 45.425 44.853 0.572 RESID 8 (G): H 8.489 8.489 7.515 0.974 RESID 9 (T): HA 4.362 4.362 4.086 0.276 RESID 9 (T): CA 62.238 62.238 62.871 -0.633 RESID 9 (T): CB 69.659 69.659 69.259 0.400 RESID 9 (T): H 8.212 8.212 8.385 -0.173 RESID 10 (G): CA 45.434 45.434 45.288 0.146 RESID 10 (G): H 8.517 8.517 8.576 -0.059 RESID 11 (V): HA 4.116 4.116 3.602 0.514 RESID 11 (V): CA 62.530 62.530 64.410 -1.880 RESID 11 (V): CB 32.478 32.478 31.754 0.724 RESID 11 (V): H 7.925 7.925 7.951 -0.026 RESID 12 (K): HA 4.269 4.269 4.190 0.079 RESID 12 (K): CA 56.799 56.799 55.871 0.928 RESID 12 (K): CB 32.843 32.843 30.528 2.315 RESID 12 (K): H 8.354 8.354 8.202 0.152 RESID 13 (H): HA 4.781 4.781 4.523 0.258 RESID 13 (H): CB 30.453 30.453 29.708 0.745 RESID 13 (H): H 8.412 8.412 8.407 0.005 RESID 14 (S): HA 4.444 4.444 4.151 0.293 RESID 14 (S): CA 59.475 59.475 60.284 -0.809 RESID 14 (S): CB 63.530 63.530 62.500 1.030 RESID 14 (S): H 8.260 8.260 8.365 -0.105 RESID 15 (A): HA 4.354 4.354 4.103 0.251 RESID 15 (A): CA 54.484 54.484 55.026 -0.542 RESID 15 (A): CB 18.247 18.247 18.026 0.221 RESID 15 (A): H 8.648 8.648 8.149 0.499 RESID 16 (C): HA 4.501 4.501 4.196 0.305 RESID 16 (C): CA 57.117 57.117 61.404 -4.287 RESID 16 (C): CB 35.801 35.801 25.327 10.474 RESID 16 (C): H 8.496 8.496 7.914 0.582 RESID 17 (A): HA 3.665 3.665 4.056 -0.391 RESID 17 (A): CA 56.211 56.211 55.071 1.140 RESID 17 (A): CB 17.760 17.760 18.332 -0.572 RESID 17 (A): H 8.445 8.445 7.898 0.547 RESID 18 (A): HA 4.082 4.082 3.922 0.160 RESID 18 (A): CA 55.222 55.222 55.105 0.117 RESID 18 (A): CB 18.143 18.143 18.341 -0.198 RESID 18 (A): H 8.037 8.037 8.298 -0.261 RESID 19 (H): HA 4.352 4.352 4.337 0.015 RESID 19 (H): CA 58.878 58.878 59.747 -0.869 RESID 19 (H): CB 28.542 28.542 29.918 -1.376 RESID 19 (H): H 8.124 8.124 8.205 -0.081 RESID 21 (L): HA 4.442 4.442 4.315 0.127 RESID 21 (L): CA 57.822 57.822 57.799 0.023 RESID 21 (L): CB 41.937 41.937 41.888 0.049 RESID 21 (L): H 8.597 8.597 8.327 0.270 RESID 22 (L): HA 4.179 4.179 4.037 0.142 RESID 22 (L): CA 57.281 57.281 56.699 0.582 RESID 22 (L): CB 41.854 41.854 41.498 0.356 RESID 22 (L): H 7.717 7.717 8.136 -0.419 RESID 23 (R): HA 4.385 4.385 4.420 -0.035 RESID 23 (R): CA 55.301 55.301 55.508 -0.207 RESID 23 (R): CB 30.184 30.184 30.590 -0.406 RESID 24 (G): CA 45.456 45.456 45.284 0.172 RESID 24 (G): H 7.865 7.865 8.268 -0.403 RESID 25 (N): HA 5.202 5.202 4.904 0.298 RESID 25 (N): CA 52.809 52.809 52.442 0.367 RESID 25 (N): CB 40.436 40.436 39.591 0.845 RESID 25 (N): H 7.874 7.874 7.664 0.210 RESID 26 (R): HA 4.337 4.337 4.211 0.126 RESID 26 (R): CA 57.017 57.017 56.638 0.379 RESID 26 (R): CB 30.999 30.999 29.762 1.237 RESID 26 (R): H 8.356 8.356 8.762 -0.406 RESID 27 (G): CA 44.832 44.832 44.518 0.314 RESID 27 (G): H 7.764 7.764 7.552 0.212 RESID 28 (G): CA 47.060 47.060 44.219 2.841 RESID 28 (G): H 8.290 8.290 8.084 0.206 RESID 29 (Y): HA 4.788 4.788 5.141 -0.353 RESID 29 (Y): CB 40.637 40.637 40.525 0.112 RESID 29 (Y): H 8.835 8.835 8.173 0.662 RESID 30 (C): HA 5.108 5.108 5.380 -0.272 RESID 30 (C): CA 55.090 55.090 57.664 -2.574 RESID 30 (C): CB 42.702 42.702 28.345 14.357 RESID 31 (N): HA 4.920 4.920 4.911 0.009 RESID 31 (N): CB 38.657 38.657 39.628 -0.971 RESID 31 (N): H 8.859 8.859 8.866 -0.007 RESID 32 (G): CA 46.420 46.420 46.046 0.374 RESID 32 (G): H 8.638 8.638 8.781 -0.143 RESID 33 (R): HA 4.461 4.461 4.403 0.058 RESID 33 (R): CA 54.995 54.995 55.133 -0.138 RESID 33 (R): CB 29.833 29.833 29.909 -0.076 RESID 33 (R): H 7.714 7.714 7.577 0.137 RESID 34 (A): HA 3.809 3.809 3.874 -0.065 RESID 34 (A): CA 53.351 53.351 52.773 0.578 RESID 34 (A): CB 16.450 16.450 17.412 -0.962 RESID 34 (A): H 8.306 8.306 7.858 0.448 RESID 35 (I): HA 4.135 4.135 4.254 -0.119 RESID 35 (I): CA 59.171 59.171 60.073 -0.902 RESID 35 (I): CB 38.867 38.867 40.095 -1.228 RESID 35 (I): H 7.512 7.512 7.378 0.134 RESID 36 (C): HA 4.694 4.694 5.082 -0.388 RESID 36 (C): CB 35.763 35.763 27.718 8.046 RESID 36 (C): H 8.476 8.476 8.375 0.101 RESID 37 (V): HA 3.984 3.984 4.221 -0.237 RESID 37 (V): CA 61.534 61.534 60.717 0.817 RESID 37 (V): H 9.182 9.182 8.919 0.263 RESID 38 (C): HA 5.440 5.440 4.590 0.850 RESID 38 (C): CA 52.075 52.075 59.128 -7.053 RESID 38 (C): CB 36.430 36.430 26.912 9.518 RESID 38 (C): H 8.620 8.620 8.934 -0.314 RESID 39 (R): HA 4.620 4.620 4.561 0.059 RESID 39 (R): CB 32.575 32.575 31.704 0.871 RESID 39 (R): H 8.525 8.525 8.828 -0.303 N HA C CA CB H RESID 3 (C): ----- 0.131 ----- ----- 14.859 -0.513 RESID 4 (D): ----- 0.044 ----- -0.942 -0.450 0.381 RESID 5 (L): ----- -0.388 ----- 1.390 1.033 -0.116 RESID 6 (L): ----- 0.240 ----- -1.669 -0.021 0.840 RESID 7 (S): ----- -0.029 ----- 0.286 0.224 -0.257 RESID 8 (G): ----- ----- ----- 0.572 ----- 0.974 RESID 9 (T): ----- 0.276 ----- -0.633 0.400 -0.173 RESID 10 (G): ----- ----- ----- 0.146 ----- -0.059 RESID 11 (V): ----- 0.514 ----- -1.880 0.724 -0.026 RESID 12 (K): ----- 0.079 ----- 0.928 2.315 0.152 RESID 13 (H): ----- 0.258 ----- ----- 0.745 0.005 RESID 14 (S): ----- 0.293 ----- -0.809 1.030 -0.105 RESID 15 (A): ----- 0.251 ----- -0.542 0.221 0.499 RESID 16 (C): ----- 0.305 ----- -4.287 10.474 0.582 RESID 17 (A): ----- -0.391 ----- 1.140 -0.572 0.547 RESID 18 (A): ----- 0.160 ----- 0.117 -0.198 -0.261 RESID 19 (H): ----- 0.015 ----- -0.869 -1.376 -0.081 RESID 21 (L): ----- 0.127 ----- 0.023 0.049 0.270 RESID 22 (L): ----- 0.142 ----- 0.582 0.356 -0.419 RESID 23 (R): ----- -0.035 ----- -0.207 -0.406 ----- RESID 24 (G): ----- ----- ----- 0.172 ----- -0.403 RESID 25 (N): ----- 0.298 ----- 0.367 0.845 0.210 RESID 26 (R): ----- 0.126 ----- 0.379 1.237 -0.406 RESID 27 (G): ----- ----- ----- 0.314 ----- 0.212 RESID 28 (G): ----- ----- ----- 2.841 ----- 0.206 RESID 29 (Y): ----- -0.353 ----- ----- 0.112 0.662 RESID 30 (C): ----- -0.272 ----- -2.574 14.357 ----- RESID 31 (N): ----- 0.009 ----- ----- -0.971 -0.007 RESID 32 (G): ----- ----- ----- 0.374 ----- -0.143 RESID 33 (R): ----- 0.058 ----- -0.138 -0.076 0.137 RESID 34 (A): ----- -0.065 ----- 0.578 -0.962 0.448 RESID 35 (I): ----- -0.119 ----- -0.902 -1.228 0.134 RESID 36 (C): ----- -0.388 ----- ----- 8.046 0.101 RESID 37 (V): ----- -0.237 ----- 0.817 ----- 0.263 RESID 38 (C): ----- 0.850 ----- -7.053 9.518 -0.314 RESID 39 (R): ----- 0.059 ----- ----- 0.871 -0.303 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: 43 Average Difference: -0.089 +/- 0.300 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: 1.821 ppm Count: 30 Average Difference: 0.383 +/- 1.810 ppm DATA CS_STAT_INFO CB RMS: 4.868 ppm Count: 30 Average Difference: -2.005 +/- 4.512 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 35 Average Difference: -0.098 +/- 0.371 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.818 4.818 4.792 0.026 RESID 2 (T): CB 69.477 69.477 70.373 -0.896 RESID 2 (T): H 8.533 8.533 8.157 0.376 RESID 3 (C): HA 4.770 4.770 4.596 0.174 RESID 3 (C): CB 41.532 41.532 26.221 15.311 RESID 3 (C): H 8.336 8.336 8.756 -0.420 RESID 4 (D): HA 4.611 4.611 4.524 0.087 RESID 4 (D): CA 54.122 54.122 54.891 -0.769 RESID 4 (D): CB 41.608 41.608 41.977 -0.368 RESID 4 (D): H 8.225 8.225 7.692 0.533 RESID 5 (L): HA 4.296 4.296 4.765 -0.469 RESID 5 (L): CA 55.677 55.677 54.407 1.270 RESID 5 (L): CB 42.052 42.052 41.658 0.394 RESID 5 (L): H 8.383 8.383 8.350 0.033 RESID 6 (L): HA 4.427 4.427 4.167 0.260 RESID 6 (L): CA 55.017 55.017 56.855 -1.839 RESID 6 (L): CB 42.108 42.108 42.060 0.048 RESID 6 (L): H 8.297 8.297 8.043 0.254 RESID 7 (S): HA 4.455 4.455 4.477 -0.022 RESID 7 (S): CA 58.540 58.540 58.310 0.230 RESID 7 (S): CB 63.927 63.927 63.183 0.744 RESID 7 (S): H 8.176 8.176 8.397 -0.221 RESID 8 (G): CA 45.425 45.425 44.853 0.572 RESID 8 (G): H 8.489 8.489 7.569 0.920 RESID 9 (T): HA 4.362 4.362 4.093 0.269 RESID 9 (T): CA 62.238 62.238 62.995 -0.756 RESID 9 (T): CB 69.659 69.659 69.311 0.348 RESID 9 (T): H 8.212 8.212 8.304 -0.092 RESID 10 (G): CA 45.434 45.434 45.410 0.024 RESID 10 (G): H 8.517 8.517 8.575 -0.058 RESID 11 (V): HA 4.116 4.116 3.713 0.403 RESID 11 (V): CA 62.530 62.530 64.400 -1.870 RESID 11 (V): CB 32.478 32.478 31.802 0.676 RESID 11 (V): H 7.925 7.925 7.975 -0.050 RESID 12 (K): HA 4.269 4.269 4.268 0.001 RESID 12 (K): CA 56.799 56.799 56.154 0.645 RESID 12 (K): CB 32.843 32.843 30.966 1.877 RESID 12 (K): H 8.354 8.354 8.151 0.203 RESID 13 (H): HA 4.781 4.781 4.517 0.264 RESID 13 (H): CB 30.453 30.453 29.693 0.760 RESID 13 (H): H 8.412 8.412 8.611 -0.199 RESID 14 (S): HA 4.444 4.444 4.160 0.284 RESID 14 (S): CA 59.475 59.475 60.241 -0.766 RESID 14 (S): CB 63.530 63.530 62.582 0.948 RESID 14 (S): H 8.260 8.260 8.372 -0.112 RESID 15 (A): HA 4.354 4.354 4.095 0.259 RESID 15 (A): CA 54.484 54.484 55.066 -0.582 RESID 15 (A): CB 18.247 18.247 18.008 0.239 RESID 15 (A): H 8.648 8.648 7.944 0.704 RESID 16 (C): HA 4.501 4.501 4.157 0.344 RESID 16 (C): CA 57.117 57.117 61.465 -4.348 RESID 16 (C): CB 35.801 35.801 25.332 10.469 RESID 16 (C): H 8.496 8.496 7.826 0.670 RESID 17 (A): HA 3.665 3.665 4.047 -0.382 RESID 17 (A): CA 56.211 56.211 55.065 1.147 RESID 17 (A): CB 17.760 17.760 18.342 -0.582 RESID 17 (A): H 8.445 8.445 7.887 0.558 RESID 18 (A): HA 4.082 4.082 4.026 0.056 RESID 18 (A): CA 55.222 55.222 55.028 0.194 RESID 18 (A): CB 18.143 18.143 18.202 -0.059 RESID 18 (A): H 8.037 8.037 8.200 -0.163 RESID 19 (H): HA 4.352 4.352 4.282 0.070 RESID 19 (H): CA 58.878 58.878 59.920 -1.042 RESID 19 (H): CB 28.542 28.542 29.844 -1.302 RESID 19 (H): H 8.124 8.124 8.249 -0.125 RESID 21 (L): HA 4.442 4.442 4.289 0.153 RESID 21 (L): CA 57.822 57.822 57.767 0.055 RESID 21 (L): CB 41.937 41.937 41.845 0.092 RESID 21 (L): H 8.597 8.597 8.218 0.379 RESID 22 (L): HA 4.179 4.179 4.033 0.146 RESID 22 (L): CA 57.281 57.281 56.716 0.565 RESID 22 (L): CB 41.854 41.854 41.500 0.354 RESID 22 (L): H 7.717 7.717 8.117 -0.400 RESID 23 (R): HA 4.385 4.385 4.389 -0.004 RESID 23 (R): CA 55.301 55.301 55.528 -0.227 RESID 23 (R): CB 30.184 30.184 30.533 -0.349 RESID 24 (G): CA 45.456 45.456 45.291 0.165 RESID 24 (G): H 7.865 7.865 8.266 -0.401 RESID 25 (N): HA 5.202 5.202 4.865 0.337 RESID 25 (N): CA 52.809 52.809 52.553 0.256 RESID 25 (N): CB 40.436 40.436 39.530 0.906 RESID 25 (N): H 7.874 7.874 7.586 0.288 RESID 26 (R): HA 4.337 4.337 4.205 0.132 RESID 26 (R): CA 57.017 57.017 56.645 0.372 RESID 26 (R): CB 30.999 30.999 29.731 1.268 RESID 26 (R): H 8.356 8.356 8.769 -0.413 RESID 27 (G): CA 44.832 44.832 44.508 0.324 RESID 27 (G): H 7.764 7.764 7.543 0.222 RESID 28 (G): CA 47.060 47.060 44.093 2.967 RESID 28 (G): H 8.290 8.290 8.090 0.200 RESID 29 (Y): HA 4.788 4.788 5.115 -0.327 RESID 29 (Y): CB 40.637 40.637 40.468 0.169 RESID 29 (Y): H 8.835 8.835 8.193 0.642 RESID 30 (C): HA 5.108 5.108 5.402 -0.294 RESID 30 (C): CA 55.090 55.090 57.621 -2.531 RESID 30 (C): CB 42.702 42.702 28.398 14.304 RESID 31 (N): HA 4.920 4.920 4.917 0.003 RESID 31 (N): CB 38.657 38.657 39.693 -1.036 RESID 31 (N): H 8.859 8.859 8.907 -0.048 RESID 32 (G): CA 46.420 46.420 45.949 0.471 RESID 32 (G): H 8.638 8.638 8.793 -0.155 RESID 33 (R): HA 4.461 4.461 4.422 0.039 RESID 33 (R): CA 54.995 54.995 55.091 -0.096 RESID 33 (R): CB 29.833 29.833 29.901 -0.068 RESID 33 (R): H 7.714 7.714 7.574 0.140 RESID 34 (A): HA 3.809 3.809 3.883 -0.074 RESID 34 (A): CA 53.351 53.351 52.824 0.527 RESID 34 (A): CB 16.450 16.450 17.504 -1.054 RESID 34 (A): H 8.306 8.306 7.805 0.501 RESID 35 (I): HA 4.135 4.135 4.402 -0.267 RESID 35 (I): CA 59.171 59.171 59.971 -0.800 RESID 35 (I): CB 38.867 38.867 39.918 -1.051 RESID 35 (I): H 7.512 7.512 7.412 0.100 RESID 36 (C): HA 4.694 4.694 5.128 -0.434 RESID 36 (C): CB 35.763 35.763 27.726 8.037 RESID 36 (C): H 8.476 8.476 8.448 0.028 RESID 37 (V): HA 3.984 3.984 4.216 -0.232 RESID 37 (V): CA 61.534 61.534 60.710 0.824 RESID 37 (V): H 9.182 9.182 8.894 0.288 RESID 38 (C): HA 5.440 5.440 4.584 0.856 RESID 38 (C): CA 52.075 52.075 59.135 -7.059 RESID 38 (C): CB 36.430 36.430 26.849 9.581 RESID 38 (C): H 8.620 8.620 8.931 -0.311 RESID 39 (R): HA 4.620 4.620 4.533 0.087 RESID 39 (R): CB 32.575 32.575 31.615 0.960 RESID 39 (R): H 8.525 8.525 8.828 -0.303 N HA C CA CB H RESID 3 (C): ----- 0.174 ----- ----- 15.311 -0.420 RESID 4 (D): ----- 0.087 ----- -0.769 -0.368 0.533 RESID 5 (L): ----- -0.469 ----- 1.270 0.394 0.033 RESID 6 (L): ----- 0.260 ----- -1.839 0.048 0.254 RESID 7 (S): ----- -0.022 ----- 0.230 0.744 -0.221 RESID 8 (G): ----- ----- ----- 0.572 ----- 0.920 RESID 9 (T): ----- 0.269 ----- -0.756 0.348 -0.092 RESID 10 (G): ----- ----- ----- 0.024 ----- -0.058 RESID 11 (V): ----- 0.403 ----- -1.870 0.676 -0.050 RESID 12 (K): ----- 0.001 ----- 0.645 1.877 0.203 RESID 13 (H): ----- 0.264 ----- ----- 0.760 -0.199 RESID 14 (S): ----- 0.284 ----- -0.766 0.948 -0.112 RESID 15 (A): ----- 0.259 ----- -0.582 0.239 0.704 RESID 16 (C): ----- 0.344 ----- -4.348 10.469 0.670 RESID 17 (A): ----- -0.382 ----- 1.147 -0.582 0.558 RESID 18 (A): ----- 0.056 ----- 0.194 -0.059 -0.163 RESID 19 (H): ----- 0.070 ----- -1.042 -1.302 -0.125 RESID 21 (L): ----- 0.153 ----- 0.055 0.092 0.379 RESID 22 (L): ----- 0.146 ----- 0.565 0.354 -0.400 RESID 23 (R): ----- -0.004 ----- -0.227 -0.349 ----- RESID 24 (G): ----- ----- ----- 0.165 ----- -0.401 RESID 25 (N): ----- 0.337 ----- 0.256 0.906 0.288 RESID 26 (R): ----- 0.132 ----- 0.372 1.268 -0.413 RESID 27 (G): ----- ----- ----- 0.324 ----- 0.222 RESID 28 (G): ----- ----- ----- 2.967 ----- 0.200 RESID 29 (Y): ----- -0.327 ----- ----- 0.169 0.642 RESID 30 (C): ----- -0.294 ----- -2.531 14.304 ----- RESID 31 (N): ----- 0.003 ----- ----- -1.036 -0.048 RESID 32 (G): ----- ----- ----- 0.471 ----- -0.155 RESID 33 (R): ----- 0.039 ----- -0.096 -0.068 0.140 RESID 34 (A): ----- -0.074 ----- 0.527 -1.054 0.501 RESID 35 (I): ----- -0.267 ----- -0.800 -1.051 0.100 RESID 36 (C): ----- -0.434 ----- ----- 8.037 0.028 RESID 37 (V): ----- -0.232 ----- 0.824 ----- 0.288 RESID 38 (C): ----- 0.856 ----- -7.059 9.581 -0.311 RESID 39 (R): ----- 0.087 ----- ----- 0.960 -0.303 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: 43 Average Difference: -0.084 +/- 0.308 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: 1.829 ppm Count: 30 Average Difference: 0.403 +/- 1.814 ppm DATA CS_STAT_INFO CB RMS: 4.903 ppm Count: 30 Average Difference: -2.024 +/- 4.542 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 35 Average Difference: -0.102 +/- 0.360 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.818 4.818 4.787 0.031 RESID 2 (T): CB 69.477 69.477 70.394 -0.917 RESID 2 (T): H 8.533 8.533 8.175 0.358 RESID 3 (C): HA 4.770 4.770 4.627 0.143 RESID 3 (C): CB 41.532 41.532 26.309 15.223 RESID 3 (C): H 8.336 8.336 8.927 -0.591 RESID 4 (D): HA 4.611 4.611 4.592 0.019 RESID 4 (D): CA 54.122 54.122 55.131 -1.009 RESID 4 (D): CB 41.608 41.608 42.136 -0.528 RESID 4 (D): H 8.225 8.225 7.893 0.332 RESID 5 (L): HA 4.296 4.296 4.705 -0.409 RESID 5 (L): CA 55.677 55.677 54.624 1.053 RESID 5 (L): CB 42.052 42.052 41.809 0.243 RESID 5 (L): H 8.383 8.383 8.392 -0.009 RESID 6 (L): HA 4.427 4.427 4.283 0.144 RESID 6 (L): CA 55.017 55.017 56.859 -1.842 RESID 6 (L): CB 42.108 42.108 42.036 0.072 RESID 6 (L): H 8.297 8.297 7.844 0.453 RESID 7 (S): HA 4.455 4.455 4.538 -0.083 RESID 7 (S): CA 58.540 58.540 58.182 0.358 RESID 7 (S): CB 63.927 63.927 63.641 0.286 RESID 7 (S): H 8.176 8.176 8.478 -0.302 RESID 8 (G): CA 45.425 45.425 44.737 0.688 RESID 8 (G): H 8.489 8.489 7.453 1.036 RESID 9 (T): HA 4.362 4.362 4.053 0.309 RESID 9 (T): CA 62.238 62.238 62.897 -0.659 RESID 9 (T): CB 69.659 69.659 69.135 0.524 RESID 9 (T): H 8.212 8.212 8.416 -0.204 RESID 10 (G): CA 45.434 45.434 45.334 0.100 RESID 10 (G): H 8.517 8.517 8.661 -0.144 RESID 11 (V): HA 4.116 4.116 3.548 0.568 RESID 11 (V): CA 62.530 62.530 65.363 -2.833 RESID 11 (V): CB 32.478 32.478 31.748 0.730 RESID 11 (V): H 7.925 7.925 8.032 -0.107 RESID 12 (K): HA 4.269 4.269 4.216 0.053 RESID 12 (K): CA 56.799 56.799 55.907 0.892 RESID 12 (K): CB 32.843 32.843 30.433 2.410 RESID 12 (K): H 8.354 8.354 8.236 0.118 RESID 13 (H): HA 4.781 4.781 4.501 0.280 RESID 13 (H): CB 30.453 30.453 29.787 0.666 RESID 13 (H): H 8.412 8.412 8.360 0.052 RESID 14 (S): HA 4.444 4.444 4.158 0.286 RESID 14 (S): CA 59.475 59.475 60.420 -0.945 RESID 14 (S): CB 63.530 63.530 62.676 0.854 RESID 14 (S): H 8.260 8.260 8.362 -0.102 RESID 15 (A): HA 4.354 4.354 4.113 0.241 RESID 15 (A): CA 54.484 54.484 55.068 -0.584 RESID 15 (A): CB 18.247 18.247 18.027 0.220 RESID 15 (A): H 8.648 8.648 8.157 0.491 RESID 16 (C): HA 4.501 4.501 4.165 0.336 RESID 16 (C): CA 57.117 57.117 61.421 -4.304 RESID 16 (C): CB 35.801 35.801 25.326 10.475 RESID 16 (C): H 8.496 8.496 7.826 0.670 RESID 17 (A): HA 3.665 3.665 4.050 -0.385 RESID 17 (A): CA 56.211 56.211 55.108 1.103 RESID 17 (A): CB 17.760 17.760 18.343 -0.583 RESID 17 (A): H 8.445 8.445 7.632 0.813 RESID 18 (A): HA 4.082 4.082 3.930 0.152 RESID 18 (A): CA 55.222 55.222 55.083 0.139 RESID 18 (A): CB 18.143 18.143 18.370 -0.227 RESID 18 (A): H 8.037 8.037 8.330 -0.293 RESID 19 (H): HA 4.352 4.352 4.357 -0.005 RESID 19 (H): CA 58.878 58.878 59.739 -0.861 RESID 19 (H): CB 28.542 28.542 29.864 -1.322 RESID 19 (H): H 8.124 8.124 8.165 -0.041 RESID 21 (L): HA 4.442 4.442 4.307 0.135 RESID 21 (L): CA 57.822 57.822 57.782 0.040 RESID 21 (L): CB 41.937 41.937 41.879 0.058 RESID 21 (L): H 8.597 8.597 8.205 0.392 RESID 22 (L): HA 4.179 4.179 4.030 0.149 RESID 22 (L): CA 57.281 57.281 56.682 0.599 RESID 22 (L): CB 41.854 41.854 41.456 0.398 RESID 22 (L): H 7.717 7.717 8.004 -0.287 RESID 23 (R): HA 4.385 4.385 4.410 -0.025 RESID 23 (R): CA 55.301 55.301 55.471 -0.170 RESID 23 (R): CB 30.184 30.184 30.566 -0.382 RESID 24 (G): CA 45.456 45.456 45.330 0.126 RESID 24 (G): H 7.865 7.865 8.260 -0.395 RESID 25 (N): HA 5.202 5.202 4.872 0.330 RESID 25 (N): CA 52.809 52.809 52.437 0.372 RESID 25 (N): CB 40.436 40.436 39.599 0.837 RESID 25 (N): H 7.874 7.874 7.515 0.359 RESID 26 (R): HA 4.337 4.337 4.210 0.127 RESID 26 (R): CA 57.017 57.017 56.605 0.412 RESID 26 (R): CB 30.999 30.999 29.699 1.300 RESID 26 (R): H 8.356 8.356 8.762 -0.406 RESID 27 (G): CA 44.832 44.832 44.510 0.322 RESID 27 (G): H 7.764 7.764 7.551 0.213 RESID 28 (G): CA 47.060 47.060 44.076 2.984 RESID 28 (G): H 8.290 8.290 8.082 0.208 RESID 29 (Y): HA 4.788 4.788 5.141 -0.353 RESID 29 (Y): CB 40.637 40.637 40.554 0.083 RESID 29 (Y): H 8.835 8.835 8.217 0.618 RESID 30 (C): HA 5.108 5.108 5.363 -0.255 RESID 30 (C): CA 55.090 55.090 57.651 -2.561 RESID 30 (C): CB 42.702 42.702 28.147 14.555 RESID 31 (N): HA 4.920 4.920 4.891 0.029 RESID 31 (N): CB 38.657 38.657 39.660 -1.003 RESID 31 (N): H 8.859 8.859 8.791 0.068 RESID 32 (G): CA 46.420 46.420 46.019 0.401 RESID 32 (G): H 8.638 8.638 8.780 -0.142 RESID 33 (R): HA 4.461 4.461 4.409 0.052 RESID 33 (R): CA 54.995 54.995 55.108 -0.113 RESID 33 (R): CB 29.833 29.833 29.905 -0.072 RESID 33 (R): H 7.714 7.714 7.564 0.150 RESID 34 (A): HA 3.809 3.809 3.877 -0.068 RESID 34 (A): CA 53.351 53.351 52.791 0.560 RESID 34 (A): CB 16.450 16.450 17.423 -0.973 RESID 34 (A): H 8.306 8.306 7.859 0.447 RESID 35 (I): HA 4.135 4.135 4.286 -0.151 RESID 35 (I): CA 59.171 59.171 59.948 -0.777 RESID 35 (I): CB 38.867 38.867 40.005 -1.138 RESID 35 (I): H 7.512 7.512 7.393 0.119 RESID 36 (C): HA 4.694 4.694 4.979 -0.285 RESID 36 (C): CB 35.763 35.763 27.293 8.470 RESID 36 (C): H 8.476 8.476 8.367 0.109 RESID 37 (V): HA 3.984 3.984 4.220 -0.236 RESID 37 (V): CA 61.534 61.534 60.710 0.824 RESID 37 (V): H 9.182 9.182 8.959 0.223 RESID 38 (C): HA 5.440 5.440 4.588 0.852 RESID 38 (C): CA 52.075 52.075 59.141 -7.066 RESID 38 (C): CB 36.430 36.430 26.793 9.637 RESID 38 (C): H 8.620 8.620 8.938 -0.318 RESID 39 (R): HA 4.620 4.620 4.532 0.088 RESID 39 (R): CB 32.575 32.575 31.605 0.970 RESID 39 (R): H 8.525 8.525 8.827 -0.302 N HA C CA CB H RESID 3 (C): ----- 0.143 ----- ----- 15.223 -0.591 RESID 4 (D): ----- 0.019 ----- -1.009 -0.528 0.332 RESID 5 (L): ----- -0.409 ----- 1.053 0.243 -0.009 RESID 6 (L): ----- 0.144 ----- -1.842 0.072 0.453 RESID 7 (S): ----- -0.083 ----- 0.358 0.286 -0.302 RESID 8 (G): ----- ----- ----- 0.688 ----- 1.036 RESID 9 (T): ----- 0.309 ----- -0.659 0.524 -0.204 RESID 10 (G): ----- ----- ----- 0.100 ----- -0.144 RESID 11 (V): ----- 0.568 ----- -2.833 0.730 -0.107 RESID 12 (K): ----- 0.053 ----- 0.892 2.410 0.118 RESID 13 (H): ----- 0.280 ----- ----- 0.666 0.052 RESID 14 (S): ----- 0.286 ----- -0.945 0.854 -0.102 RESID 15 (A): ----- 0.241 ----- -0.584 0.220 0.491 RESID 16 (C): ----- 0.336 ----- -4.304 10.475 0.670 RESID 17 (A): ----- -0.385 ----- 1.103 -0.583 0.813 RESID 18 (A): ----- 0.152 ----- 0.139 -0.227 -0.293 RESID 19 (H): ----- -0.005 ----- -0.861 -1.322 -0.041 RESID 21 (L): ----- 0.135 ----- 0.040 0.058 0.392 RESID 22 (L): ----- 0.149 ----- 0.599 0.398 -0.287 RESID 23 (R): ----- -0.025 ----- -0.170 -0.382 ----- RESID 24 (G): ----- ----- ----- 0.126 ----- -0.395 RESID 25 (N): ----- 0.330 ----- 0.372 0.837 0.359 RESID 26 (R): ----- 0.127 ----- 0.412 1.300 -0.406 RESID 27 (G): ----- ----- ----- 0.322 ----- 0.213 RESID 28 (G): ----- ----- ----- 2.984 ----- 0.208 RESID 29 (Y): ----- -0.353 ----- ----- 0.083 0.618 RESID 30 (C): ----- -0.255 ----- -2.561 14.555 ----- RESID 31 (N): ----- 0.029 ----- ----- -1.003 0.068 RESID 32 (G): ----- ----- ----- 0.401 ----- -0.142 RESID 33 (R): ----- 0.052 ----- -0.113 -0.072 0.150 RESID 34 (A): ----- -0.068 ----- 0.560 -0.973 0.447 RESID 35 (I): ----- -0.151 ----- -0.777 -1.138 0.119 RESID 36 (C): ----- -0.285 ----- ----- 8.470 0.109 RESID 37 (V): ----- -0.236 ----- 0.824 ----- 0.223 RESID 38 (C): ----- 0.852 ----- -7.066 9.637 -0.318 RESID 39 (R): ----- 0.088 ----- ----- 0.970 -0.302 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 43 Average Difference: -0.081 +/- 0.300 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: 1.872 ppm Count: 30 Average Difference: 0.425 +/- 1.854 ppm DATA CS_STAT_INFO CB RMS: 4.953 ppm Count: 30 Average Difference: -2.029 +/- 4.596 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 35 Average Difference: -0.102 +/- 0.376 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.818 4.818 4.842 -0.024 RESID 2 (T): CB 69.477 69.477 70.323 -0.847 RESID 2 (T): H 8.533 8.533 8.124 0.409 RESID 3 (C): HA 4.770 4.770 4.529 0.241 RESID 3 (C): CB 41.532 41.532 26.803 14.729 RESID 3 (C): H 8.336 8.336 8.738 -0.402 RESID 4 (D): HA 4.611 4.611 4.538 0.073 RESID 4 (D): CA 54.122 54.122 55.004 -0.882 RESID 4 (D): CB 41.608 41.608 42.156 -0.548 RESID 4 (D): H 8.225 8.225 7.880 0.345 RESID 5 (L): HA 4.296 4.296 4.743 -0.447 RESID 5 (L): CA 55.677 55.677 54.456 1.222 RESID 5 (L): CB 42.052 42.052 41.339 0.713 RESID 5 (L): H 8.383 8.383 8.217 0.166 RESID 6 (L): HA 4.427 4.427 4.175 0.252 RESID 6 (L): CA 55.017 55.017 56.738 -1.721 RESID 6 (L): CB 42.108 42.108 41.900 0.208 RESID 6 (L): H 8.297 8.297 7.852 0.445 RESID 7 (S): HA 4.455 4.455 4.459 -0.004 RESID 7 (S): CA 58.540 58.540 58.303 0.237 RESID 7 (S): CB 63.927 63.927 63.668 0.259 RESID 7 (S): H 8.176 8.176 8.408 -0.232 RESID 8 (G): CA 45.425 45.425 44.862 0.563 RESID 8 (G): H 8.489 8.489 7.572 0.917 RESID 9 (T): HA 4.362 4.362 4.087 0.275 RESID 9 (T): CA 62.238 62.238 62.990 -0.752 RESID 9 (T): CB 69.659 69.659 69.259 0.400 RESID 9 (T): H 8.212 8.212 8.315 -0.103 RESID 10 (G): CA 45.434 45.434 45.320 0.114 RESID 10 (G): H 8.517 8.517 8.580 -0.063 RESID 11 (V): HA 4.116 4.116 3.773 0.343 RESID 11 (V): CA 62.530 62.530 64.481 -1.952 RESID 11 (V): CB 32.478 32.478 31.851 0.627 RESID 11 (V): H 7.925 7.925 7.984 -0.059 RESID 12 (K): HA 4.269 4.269 4.335 -0.066 RESID 12 (K): CA 56.799 56.799 56.387 0.412 RESID 12 (K): CB 32.843 32.843 31.275 1.568 RESID 12 (K): H 8.354 8.354 8.173 0.181 RESID 13 (H): HA 4.781 4.781 4.376 0.405 RESID 13 (H): CB 30.453 30.453 29.828 0.625 RESID 13 (H): H 8.412 8.412 8.918 -0.506 RESID 14 (S): HA 4.444 4.444 4.175 0.269 RESID 14 (S): CA 59.475 59.475 60.225 -0.750 RESID 14 (S): CB 63.530 63.530 62.611 0.919 RESID 14 (S): H 8.260 8.260 8.393 -0.133 RESID 15 (A): HA 4.354 4.354 4.089 0.265 RESID 15 (A): CA 54.484 54.484 54.993 -0.509 RESID 15 (A): CB 18.247 18.247 17.996 0.251 RESID 15 (A): H 8.648 8.648 8.172 0.476 RESID 16 (C): HA 4.501 4.501 4.129 0.372 RESID 16 (C): CA 57.117 57.117 61.568 -4.450 RESID 16 (C): CB 35.801 35.801 25.256 10.545 RESID 16 (C): H 8.496 8.496 7.927 0.569 RESID 17 (A): HA 3.665 3.665 4.077 -0.412 RESID 17 (A): CA 56.211 56.211 55.088 1.123 RESID 17 (A): CB 17.760 17.760 18.296 -0.536 RESID 17 (A): H 8.445 8.445 7.478 0.967 RESID 18 (A): HA 4.082 4.082 3.917 0.165 RESID 18 (A): CA 55.222 55.222 55.092 0.130 RESID 18 (A): CB 18.143 18.143 18.339 -0.196 RESID 18 (A): H 8.037 8.037 8.077 -0.040 RESID 19 (H): HA 4.352 4.352 4.261 0.091 RESID 19 (H): CA 58.878 58.878 59.954 -1.076 RESID 19 (H): CB 28.542 28.542 29.860 -1.318 RESID 19 (H): H 8.124 8.124 8.290 -0.166 RESID 21 (L): HA 4.442 4.442 4.306 0.136 RESID 21 (L): CA 57.822 57.822 57.728 0.094 RESID 21 (L): CB 41.937 41.937 41.819 0.118 RESID 21 (L): H 8.597 8.597 8.183 0.414 RESID 22 (L): HA 4.179 4.179 4.033 0.146 RESID 22 (L): CA 57.281 57.281 56.725 0.556 RESID 22 (L): CB 41.854 41.854 41.508 0.346 RESID 22 (L): H 7.717 7.717 8.144 -0.427 RESID 23 (R): HA 4.385 4.385 4.387 -0.002 RESID 23 (R): CA 55.301 55.301 55.557 -0.256 RESID 23 (R): CB 30.184 30.184 30.544 -0.360 RESID 24 (G): CA 45.456 45.456 45.262 0.194 RESID 24 (G): H 7.865 7.865 8.252 -0.387 RESID 25 (N): HA 5.202 5.202 4.892 0.310 RESID 25 (N): CA 52.809 52.809 52.476 0.333 RESID 25 (N): CB 40.436 40.436 39.558 0.878 RESID 25 (N): H 7.874 7.874 7.652 0.222 RESID 26 (R): HA 4.337 4.337 4.203 0.134 RESID 26 (R): CA 57.017 57.017 56.696 0.321 RESID 26 (R): CB 30.999 30.999 29.773 1.226 RESID 26 (R): H 8.356 8.356 8.767 -0.411 RESID 27 (G): CA 44.832 44.832 44.516 0.316 RESID 27 (G): H 7.764 7.764 7.542 0.222 RESID 28 (G): CA 47.060 47.060 44.170 2.890 RESID 28 (G): H 8.290 8.290 8.089 0.201 RESID 29 (Y): HA 4.788 4.788 5.119 -0.331 RESID 29 (Y): CB 40.637 40.637 40.475 0.162 RESID 29 (Y): H 8.835 8.835 8.212 0.623 RESID 30 (C): HA 5.108 5.108 5.425 -0.317 RESID 30 (C): CA 55.090 55.090 57.681 -2.591 RESID 30 (C): CB 42.702 42.702 28.433 14.269 RESID 31 (N): HA 4.920 4.920 4.930 -0.010 RESID 31 (N): CB 38.657 38.657 39.657 -1.000 RESID 31 (N): H 8.859 8.859 8.905 -0.046 RESID 32 (G): CA 46.420 46.420 46.004 0.416 RESID 32 (G): H 8.638 8.638 8.804 -0.166 RESID 33 (R): HA 4.461 4.461 4.434 0.027 RESID 33 (R): CA 54.995 54.995 55.122 -0.127 RESID 33 (R): CB 29.833 29.833 29.904 -0.071 RESID 33 (R): H 7.714 7.714 7.598 0.116 RESID 34 (A): HA 3.809 3.809 3.955 -0.146 RESID 34 (A): CA 53.351 53.351 52.841 0.510 RESID 34 (A): CB 16.450 16.450 17.486 -1.036 RESID 34 (A): H 8.306 8.306 7.862 0.444 RESID 35 (I): HA 4.135 4.135 4.418 -0.283 RESID 35 (I): CA 59.171 59.171 60.038 -0.867 RESID 35 (I): CB 38.867 38.867 39.971 -1.105 RESID 35 (I): H 7.512 7.512 7.415 0.097 RESID 36 (C): HA 4.694 4.694 5.093 -0.399 RESID 36 (C): CB 35.763 35.763 27.642 8.120 RESID 36 (C): H 8.476 8.476 8.457 0.019 RESID 37 (V): HA 3.984 3.984 4.225 -0.241 RESID 37 (V): CA 61.534 61.534 60.708 0.826 RESID 37 (V): H 9.182 9.182 8.924 0.258 RESID 38 (C): HA 5.440 5.440 4.596 0.844 RESID 38 (C): CA 52.075 52.075 59.114 -7.039 RESID 38 (C): CB 36.430 36.430 26.911 9.519 RESID 38 (C): H 8.620 8.620 8.935 -0.315 RESID 39 (R): HA 4.620 4.620 4.560 0.060 RESID 39 (R): CB 32.575 32.575 31.702 0.873 RESID 39 (R): H 8.525 8.525 8.821 -0.296 N HA C CA CB H RESID 3 (C): ----- 0.241 ----- ----- 14.729 -0.402 RESID 4 (D): ----- 0.073 ----- -0.882 -0.548 0.345 RESID 5 (L): ----- -0.447 ----- 1.222 0.713 0.166 RESID 6 (L): ----- 0.252 ----- -1.721 0.208 0.445 RESID 7 (S): ----- -0.004 ----- 0.237 0.259 -0.232 RESID 8 (G): ----- ----- ----- 0.563 ----- 0.917 RESID 9 (T): ----- 0.275 ----- -0.752 0.400 -0.103 RESID 10 (G): ----- ----- ----- 0.114 ----- -0.063 RESID 11 (V): ----- 0.343 ----- -1.952 0.627 -0.059 RESID 12 (K): ----- -0.066 ----- 0.412 1.568 0.181 RESID 13 (H): ----- 0.405 ----- ----- 0.625 -0.506 RESID 14 (S): ----- 0.269 ----- -0.750 0.919 -0.133 RESID 15 (A): ----- 0.265 ----- -0.509 0.251 0.476 RESID 16 (C): ----- 0.372 ----- -4.450 10.545 0.569 RESID 17 (A): ----- -0.412 ----- 1.123 -0.536 0.967 RESID 18 (A): ----- 0.165 ----- 0.130 -0.196 -0.040 RESID 19 (H): ----- 0.091 ----- -1.076 -1.318 -0.166 RESID 21 (L): ----- 0.136 ----- 0.094 0.118 0.414 RESID 22 (L): ----- 0.146 ----- 0.556 0.346 -0.427 RESID 23 (R): ----- -0.002 ----- -0.256 -0.360 ----- RESID 24 (G): ----- ----- ----- 0.194 ----- -0.387 RESID 25 (N): ----- 0.310 ----- 0.333 0.878 0.222 RESID 26 (R): ----- 0.134 ----- 0.321 1.226 -0.411 RESID 27 (G): ----- ----- ----- 0.316 ----- 0.222 RESID 28 (G): ----- ----- ----- 2.890 ----- 0.201 RESID 29 (Y): ----- -0.331 ----- ----- 0.162 0.623 RESID 30 (C): ----- -0.317 ----- -2.591 14.269 ----- RESID 31 (N): ----- -0.010 ----- ----- -1.000 -0.046 RESID 32 (G): ----- ----- ----- 0.416 ----- -0.166 RESID 33 (R): ----- 0.027 ----- -0.127 -0.071 0.116 RESID 34 (A): ----- -0.146 ----- 0.510 -1.036 0.444 RESID 35 (I): ----- -0.283 ----- -0.867 -1.105 0.097 RESID 36 (C): ----- -0.399 ----- ----- 8.120 0.019 RESID 37 (V): ----- -0.241 ----- 0.826 ----- 0.258 RESID 38 (C): ----- 0.844 ----- -7.039 9.519 -0.315 RESID 39 (R): ----- 0.060 ----- ----- 0.873 -0.296 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 43 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: 1.830 ppm Count: 30 Average Difference: 0.424 +/- 1.811 ppm DATA CS_STAT_INFO CB RMS: 4.841 ppm Count: 30 Average Difference: -1.978 +/- 4.494 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 35 Average Difference: -0.096 +/- 0.375 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.818 4.818 4.730 0.088 RESID 2 (T): CB 69.477 69.477 70.365 -0.888 RESID 2 (T): H 8.533 8.533 8.086 0.447 RESID 3 (C): HA 4.770 4.770 4.601 0.169 RESID 3 (C): CB 41.532 41.532 26.302 15.230 RESID 3 (C): H 8.336 8.336 8.798 -0.462 RESID 4 (D): HA 4.611 4.611 4.557 0.054 RESID 4 (D): CA 54.122 54.122 55.054 -0.932 RESID 4 (D): CB 41.608 41.608 41.974 -0.366 RESID 4 (D): H 8.225 8.225 7.790 0.435 RESID 5 (L): HA 4.296 4.296 4.808 -0.512 RESID 5 (L): CA 55.677 55.677 54.322 1.355 RESID 5 (L): CB 42.052 42.052 41.805 0.247 RESID 5 (L): H 8.383 8.383 8.324 0.059 RESID 6 (L): HA 4.427 4.427 4.203 0.224 RESID 6 (L): CA 55.017 55.017 56.832 -1.815 RESID 6 (L): CB 42.108 42.108 42.093 0.016 RESID 6 (L): H 8.297 8.297 8.070 0.227 RESID 7 (S): HA 4.455 4.455 4.483 -0.028 RESID 7 (S): CA 58.540 58.540 58.308 0.232 RESID 7 (S): CB 63.927 63.927 63.124 0.803 RESID 7 (S): H 8.176 8.176 8.353 -0.177 RESID 8 (G): CA 45.425 45.425 44.790 0.635 RESID 8 (G): H 8.489 8.489 7.547 0.942 RESID 9 (T): HA 4.362 4.362 4.075 0.287 RESID 9 (T): CA 62.238 62.238 62.988 -0.750 RESID 9 (T): CB 69.659 69.659 69.265 0.394 RESID 9 (T): H 8.212 8.212 8.333 -0.121 RESID 10 (G): CA 45.434 45.434 45.365 0.069 RESID 10 (G): H 8.517 8.517 8.567 -0.050 RESID 11 (V): HA 4.116 4.116 3.706 0.410 RESID 11 (V): CA 62.530 62.530 64.449 -1.919 RESID 11 (V): CB 32.478 32.478 31.811 0.667 RESID 11 (V): H 7.925 7.925 7.944 -0.019 RESID 12 (K): HA 4.269 4.269 4.264 0.005 RESID 12 (K): CA 56.799 56.799 56.221 0.578 RESID 12 (K): CB 32.843 32.843 31.519 1.324 RESID 12 (K): H 8.354 8.354 8.103 0.251 RESID 13 (H): HA 4.781 4.781 4.378 0.403 RESID 13 (H): CB 30.453 30.453 29.721 0.731 RESID 13 (H): H 8.412 8.412 8.860 -0.448 RESID 14 (S): HA 4.444 4.444 4.167 0.277 RESID 14 (S): CA 59.475 59.475 60.346 -0.871 RESID 14 (S): CB 63.530 63.530 62.676 0.854 RESID 14 (S): H 8.260 8.260 8.391 -0.131 RESID 15 (A): HA 4.354 4.354 4.106 0.248 RESID 15 (A): CA 54.484 54.484 55.037 -0.553 RESID 15 (A): CB 18.247 18.247 18.041 0.206 RESID 15 (A): H 8.648 8.648 8.165 0.483 RESID 16 (C): HA 4.501 4.501 4.192 0.309 RESID 16 (C): CA 57.117 57.117 61.362 -4.245 RESID 16 (C): CB 35.801 35.801 25.316 10.485 RESID 16 (C): H 8.496 8.496 7.776 0.720 RESID 17 (A): HA 3.665 3.665 4.056 -0.391 RESID 17 (A): CA 56.211 56.211 55.073 1.138 RESID 17 (A): CB 17.760 17.760 18.332 -0.572 RESID 17 (A): H 8.445 8.445 7.820 0.625 RESID 18 (A): HA 4.082 4.082 3.919 0.163 RESID 18 (A): CA 55.222 55.222 55.099 0.123 RESID 18 (A): CB 18.143 18.143 18.341 -0.198 RESID 18 (A): H 8.037 8.037 8.258 -0.221 RESID 19 (H): HA 4.352 4.352 4.280 0.072 RESID 19 (H): CA 58.878 58.878 59.917 -1.039 RESID 19 (H): CB 28.542 28.542 29.900 -1.358 RESID 19 (H): H 8.124 8.124 8.233 -0.109 RESID 21 (L): HA 4.442 4.442 4.318 0.124 RESID 21 (L): CA 57.822 57.822 57.775 0.047 RESID 21 (L): CB 41.937 41.937 41.828 0.109 RESID 21 (L): H 8.597 8.597 8.314 0.283 RESID 22 (L): HA 4.179 4.179 4.025 0.154 RESID 22 (L): CA 57.281 57.281 56.825 0.455 RESID 22 (L): CB 41.854 41.854 41.552 0.302 RESID 22 (L): H 7.717 7.717 8.204 -0.487 RESID 23 (R): HA 4.385 4.385 4.418 -0.033 RESID 23 (R): CA 55.301 55.301 55.508 -0.207 RESID 23 (R): CB 30.184 30.184 30.585 -0.401 RESID 24 (G): CA 45.456 45.456 45.327 0.129 RESID 24 (G): H 7.865 7.865 8.267 -0.402 RESID 25 (N): HA 5.202 5.202 4.875 0.327 RESID 25 (N): CA 52.809 52.809 52.463 0.346 RESID 25 (N): CB 40.436 40.436 39.597 0.839 RESID 25 (N): H 7.874 7.874 7.609 0.265 RESID 26 (R): HA 4.337 4.337 4.201 0.136 RESID 26 (R): CA 57.017 57.017 56.685 0.332 RESID 26 (R): CB 30.999 30.999 29.729 1.270 RESID 26 (R): H 8.356 8.356 8.760 -0.404 RESID 27 (G): CA 44.832 44.832 44.518 0.314 RESID 27 (G): H 7.764 7.764 7.570 0.194 RESID 28 (G): CA 47.060 47.060 44.367 2.693 RESID 28 (G): H 8.290 8.290 8.085 0.205 RESID 29 (Y): HA 4.788 4.788 5.140 -0.352 RESID 29 (Y): CB 40.637 40.637 40.493 0.144 RESID 29 (Y): H 8.835 8.835 8.129 0.706 RESID 30 (C): HA 5.108 5.108 5.310 -0.202 RESID 30 (C): CA 55.090 55.090 57.464 -2.374 RESID 30 (C): CB 42.702 42.702 28.674 14.028 RESID 31 (N): HA 4.920 4.920 4.995 -0.075 RESID 31 (N): CB 38.657 38.657 39.448 -0.791 RESID 31 (N): H 8.859 8.859 8.849 0.010 RESID 32 (G): CA 46.420 46.420 46.060 0.360 RESID 32 (G): H 8.638 8.638 8.788 -0.150 RESID 33 (R): HA 4.461 4.461 4.386 0.075 RESID 33 (R): CA 54.995 54.995 55.226 -0.231 RESID 33 (R): CB 29.833 29.833 29.835 -0.002 RESID 33 (R): H 7.714 7.714 7.637 0.077 RESID 34 (A): HA 3.809 3.809 3.870 -0.061 RESID 34 (A): CA 53.351 53.351 52.757 0.594 RESID 34 (A): CB 16.450 16.450 17.410 -0.960 RESID 34 (A): H 8.306 8.306 7.809 0.497 RESID 35 (I): HA 4.135 4.135 4.276 -0.141 RESID 35 (I): CA 59.171 59.171 59.913 -0.742 RESID 35 (I): CB 38.867 38.867 40.248 -1.381 RESID 35 (I): H 7.512 7.512 7.378 0.134 RESID 36 (C): HA 4.694 4.694 5.053 -0.359 RESID 36 (C): CB 35.763 35.763 27.698 8.066 RESID 36 (C): H 8.476 8.476 8.438 0.038 RESID 37 (V): HA 3.984 3.984 4.207 -0.223 RESID 37 (V): CA 61.534 61.534 60.776 0.757 RESID 37 (V): H 9.182 9.182 8.939 0.243 RESID 38 (C): HA 5.440 5.440 4.612 0.828 RESID 38 (C): CA 52.075 52.075 59.115 -7.040 RESID 38 (C): CB 36.430 36.430 26.897 9.533 RESID 38 (C): H 8.620 8.620 8.902 -0.282 RESID 39 (R): HA 4.620 4.620 4.554 0.066 RESID 39 (R): CB 32.575 32.575 31.726 0.849 RESID 39 (R): H 8.525 8.525 8.818 -0.293 N HA C CA CB H RESID 3 (C): ----- 0.169 ----- ----- 15.230 -0.462 RESID 4 (D): ----- 0.054 ----- -0.932 -0.366 0.435 RESID 5 (L): ----- -0.512 ----- 1.355 0.247 0.059 RESID 6 (L): ----- 0.224 ----- -1.815 0.016 0.227 RESID 7 (S): ----- -0.028 ----- 0.232 0.803 -0.177 RESID 8 (G): ----- ----- ----- 0.635 ----- 0.942 RESID 9 (T): ----- 0.287 ----- -0.750 0.394 -0.121 RESID 10 (G): ----- ----- ----- 0.069 ----- -0.050 RESID 11 (V): ----- 0.410 ----- -1.919 0.667 -0.019 RESID 12 (K): ----- 0.005 ----- 0.578 1.324 0.251 RESID 13 (H): ----- 0.403 ----- ----- 0.731 -0.448 RESID 14 (S): ----- 0.277 ----- -0.871 0.854 -0.131 RESID 15 (A): ----- 0.248 ----- -0.553 0.206 0.483 RESID 16 (C): ----- 0.309 ----- -4.245 10.485 0.720 RESID 17 (A): ----- -0.391 ----- 1.138 -0.572 0.625 RESID 18 (A): ----- 0.163 ----- 0.123 -0.198 -0.221 RESID 19 (H): ----- 0.072 ----- -1.039 -1.358 -0.109 RESID 21 (L): ----- 0.124 ----- 0.047 0.109 0.283 RESID 22 (L): ----- 0.154 ----- 0.455 0.302 -0.487 RESID 23 (R): ----- -0.033 ----- -0.207 -0.401 ----- RESID 24 (G): ----- ----- ----- 0.129 ----- -0.402 RESID 25 (N): ----- 0.327 ----- 0.346 0.839 0.265 RESID 26 (R): ----- 0.136 ----- 0.332 1.270 -0.404 RESID 27 (G): ----- ----- ----- 0.314 ----- 0.194 RESID 28 (G): ----- ----- ----- 2.693 ----- 0.205 RESID 29 (Y): ----- -0.352 ----- ----- 0.144 0.706 RESID 30 (C): ----- -0.202 ----- -2.374 14.028 ----- RESID 31 (N): ----- -0.075 ----- ----- -0.791 0.010 RESID 32 (G): ----- ----- ----- 0.360 ----- -0.150 RESID 33 (R): ----- 0.075 ----- -0.231 -0.002 0.077 RESID 34 (A): ----- -0.061 ----- 0.594 -0.960 0.497 RESID 35 (I): ----- -0.141 ----- -0.742 -1.381 0.134 RESID 36 (C): ----- -0.359 ----- ----- 8.066 0.038 RESID 37 (V): ----- -0.223 ----- 0.757 ----- 0.243 RESID 38 (C): ----- 0.828 ----- -7.040 9.533 -0.282 RESID 39 (R): ----- 0.066 ----- ----- 0.849 -0.293 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: 43 Average Difference: -0.091 +/- 0.299 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: 1.800 ppm Count: 30 Average Difference: 0.419 +/- 1.781 ppm DATA CS_STAT_INFO CB RMS: 4.861 ppm Count: 30 Average Difference: -1.973 +/- 4.519 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 35 Average Difference: -0.088 +/- 0.368 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.818 4.818 4.850 -0.032 RESID 2 (T): CB 69.477 69.477 70.411 -0.934 RESID 2 (T): H 8.533 8.533 8.151 0.382 RESID 3 (C): HA 4.770 4.770 4.571 0.199 RESID 3 (C): CB 41.532 41.532 26.172 15.360 RESID 3 (C): H 8.336 8.336 8.729 -0.393 RESID 4 (D): HA 4.611 4.611 4.548 0.063 RESID 4 (D): CA 54.122 54.122 54.803 -0.681 RESID 4 (D): CB 41.608 41.608 42.067 -0.459 RESID 4 (D): H 8.225 8.225 7.697 0.528 RESID 5 (L): HA 4.296 4.296 4.780 -0.484 RESID 5 (L): CA 55.677 55.677 54.441 1.236 RESID 5 (L): CB 42.052 42.052 41.784 0.268 RESID 5 (L): H 8.383 8.383 8.338 0.045 RESID 6 (L): HA 4.427 4.427 4.257 0.170 RESID 6 (L): CA 55.017 55.017 56.827 -1.810 RESID 6 (L): CB 42.108 42.108 42.284 -0.176 RESID 6 (L): H 8.297 8.297 7.992 0.305 RESID 7 (S): HA 4.455 4.455 4.507 -0.052 RESID 7 (S): CA 58.540 58.540 58.261 0.279 RESID 7 (S): CB 63.927 63.927 63.490 0.437 RESID 7 (S): H 8.176 8.176 8.441 -0.265 RESID 8 (G): CA 45.425 45.425 44.601 0.824 RESID 8 (G): H 8.489 8.489 7.438 1.051 RESID 9 (T): HA 4.362 4.362 4.131 0.231 RESID 9 (T): CA 62.238 62.238 62.880 -0.643 RESID 9 (T): CB 69.659 69.659 69.291 0.368 RESID 9 (T): H 8.212 8.212 8.370 -0.158 RESID 10 (G): CA 45.434 45.434 45.270 0.164 RESID 10 (G): H 8.517 8.517 8.576 -0.059 RESID 11 (V): HA 4.116 4.116 3.722 0.394 RESID 11 (V): CA 62.530 62.530 64.374 -1.844 RESID 11 (V): CB 32.478 32.478 31.817 0.661 RESID 11 (V): H 7.925 7.925 8.024 -0.099 RESID 12 (K): HA 4.269 4.269 4.292 -0.023 RESID 12 (K): CA 56.799 56.799 56.208 0.591 RESID 12 (K): CB 32.843 32.843 30.967 1.876 RESID 12 (K): H 8.354 8.354 8.175 0.179 RESID 13 (H): HA 4.781 4.781 4.398 0.383 RESID 13 (H): CB 30.453 30.453 29.741 0.712 RESID 13 (H): H 8.412 8.412 8.657 -0.245 RESID 14 (S): HA 4.444 4.444 4.155 0.289 RESID 14 (S): CA 59.475 59.475 60.287 -0.812 RESID 14 (S): CB 63.530 63.530 62.643 0.887 RESID 14 (S): H 8.260 8.260 8.387 -0.127 RESID 15 (A): HA 4.354 4.354 4.085 0.269 RESID 15 (A): CA 54.484 54.484 55.065 -0.581 RESID 15 (A): CB 18.247 18.247 18.016 0.231 RESID 15 (A): H 8.648 8.648 8.018 0.630 RESID 16 (C): HA 4.501 4.501 4.141 0.360 RESID 16 (C): CA 57.117 57.117 61.518 -4.401 RESID 16 (C): CB 35.801 35.801 25.325 10.476 RESID 16 (C): H 8.496 8.496 7.795 0.701 RESID 17 (A): HA 3.665 3.665 4.045 -0.380 RESID 17 (A): CA 56.211 56.211 55.060 1.151 RESID 17 (A): CB 17.760 17.760 18.345 -0.585 RESID 17 (A): H 8.445 8.445 7.891 0.554 RESID 18 (A): HA 4.082 4.082 4.032 0.050 RESID 18 (A): CA 55.222 55.222 55.022 0.201 RESID 18 (A): CB 18.143 18.143 18.210 -0.067 RESID 18 (A): H 8.037 8.037 8.193 -0.156 RESID 19 (H): HA 4.352 4.352 4.285 0.067 RESID 19 (H): CA 58.878 58.878 60.196 -1.318 RESID 19 (H): CB 28.542 28.542 29.846 -1.304 RESID 19 (H): H 8.124 8.124 8.252 -0.128 RESID 21 (L): HA 4.442 4.442 4.293 0.149 RESID 21 (L): CA 57.822 57.822 57.743 0.079 RESID 21 (L): CB 41.937 41.937 41.836 0.101 RESID 21 (L): H 8.597 8.597 8.128 0.469 RESID 22 (L): HA 4.179 4.179 4.013 0.166 RESID 22 (L): CA 57.281 57.281 56.957 0.324 RESID 22 (L): CB 41.854 41.854 41.513 0.341 RESID 22 (L): H 7.717 7.717 8.124 -0.407 RESID 23 (R): HA 4.385 4.385 4.319 0.066 RESID 23 (R): CA 55.301 55.301 55.766 -0.465 RESID 23 (R): CB 30.184 30.184 30.401 -0.216 RESID 24 (G): CA 45.456 45.456 45.199 0.257 RESID 24 (G): H 7.865 7.865 8.252 -0.387 RESID 25 (N): HA 5.202 5.202 4.934 0.268 RESID 25 (N): CA 52.809 52.809 52.400 0.409 RESID 25 (N): CB 40.436 40.436 39.596 0.840 RESID 25 (N): H 7.874 7.874 7.563 0.311 RESID 26 (R): HA 4.337 4.337 4.200 0.137 RESID 26 (R): CA 57.017 57.017 56.740 0.277 RESID 26 (R): CB 30.999 30.999 29.857 1.142 RESID 26 (R): H 8.356 8.356 8.795 -0.439 RESID 27 (G): CA 44.832 44.832 44.479 0.353 RESID 27 (G): H 7.764 7.764 7.514 0.250 RESID 28 (G): CA 47.060 47.060 43.929 3.131 RESID 28 (G): H 8.290 8.290 8.102 0.188 RESID 29 (Y): HA 4.788 4.788 5.112 -0.324 RESID 29 (Y): CB 40.637 40.637 40.455 0.182 RESID 29 (Y): H 8.835 8.835 8.168 0.667 RESID 30 (C): HA 5.108 5.108 5.430 -0.322 RESID 30 (C): CA 55.090 55.090 57.598 -2.508 RESID 30 (C): CB 42.702 42.702 28.163 14.539 RESID 31 (N): HA 4.920 4.920 4.900 0.020 RESID 31 (N): CB 38.657 38.657 39.712 -1.055 RESID 31 (N): H 8.859 8.859 8.883 -0.024 RESID 32 (G): CA 46.420 46.420 46.029 0.391 RESID 32 (G): H 8.638 8.638 8.794 -0.156 RESID 33 (R): HA 4.461 4.461 4.425 0.036 RESID 33 (R): CA 54.995 54.995 55.114 -0.119 RESID 33 (R): CB 29.833 29.833 29.903 -0.070 RESID 33 (R): H 7.714 7.714 7.582 0.132 RESID 34 (A): HA 3.809 3.809 3.895 -0.086 RESID 34 (A): CA 53.351 53.351 52.806 0.545 RESID 34 (A): CB 16.450 16.450 17.438 -0.988 RESID 34 (A): H 8.306 8.306 7.876 0.430 RESID 35 (I): HA 4.135 4.135 4.420 -0.285 RESID 35 (I): CA 59.171 59.171 60.023 -0.852 RESID 35 (I): CB 38.867 38.867 39.803 -0.936 RESID 35 (I): H 7.512 7.512 7.426 0.086 RESID 36 (C): HA 4.694 4.694 5.168 -0.474 RESID 36 (C): CB 35.763 35.763 27.620 8.143 RESID 36 (C): H 8.476 8.476 8.438 0.038 RESID 37 (V): HA 3.984 3.984 4.217 -0.233 RESID 37 (V): CA 61.534 61.534 60.677 0.857 RESID 37 (V): H 9.182 9.182 8.818 0.364 RESID 38 (C): HA 5.440 5.440 4.565 0.875 RESID 38 (C): CA 52.075 52.075 59.199 -7.124 RESID 38 (C): CB 36.430 36.430 26.838 9.591 RESID 38 (C): H 8.620 8.620 8.931 -0.311 RESID 39 (R): HA 4.620 4.620 4.584 0.036 RESID 39 (R): CB 32.575 32.575 31.775 0.800 RESID 39 (R): H 8.525 8.525 8.809 -0.284 N HA C CA CB H RESID 3 (C): ----- 0.199 ----- ----- 15.360 -0.393 RESID 4 (D): ----- 0.063 ----- -0.681 -0.459 0.528 RESID 5 (L): ----- -0.484 ----- 1.236 0.268 0.045 RESID 6 (L): ----- 0.170 ----- -1.810 -0.176 0.305 RESID 7 (S): ----- -0.052 ----- 0.279 0.437 -0.265 RESID 8 (G): ----- ----- ----- 0.824 ----- 1.051 RESID 9 (T): ----- 0.231 ----- -0.643 0.368 -0.158 RESID 10 (G): ----- ----- ----- 0.164 ----- -0.059 RESID 11 (V): ----- 0.394 ----- -1.844 0.661 -0.099 RESID 12 (K): ----- -0.023 ----- 0.591 1.876 0.179 RESID 13 (H): ----- 0.383 ----- ----- 0.712 -0.245 RESID 14 (S): ----- 0.289 ----- -0.812 0.887 -0.127 RESID 15 (A): ----- 0.269 ----- -0.581 0.231 0.630 RESID 16 (C): ----- 0.360 ----- -4.401 10.476 0.701 RESID 17 (A): ----- -0.380 ----- 1.151 -0.585 0.554 RESID 18 (A): ----- 0.050 ----- 0.201 -0.067 -0.156 RESID 19 (H): ----- 0.067 ----- -1.318 -1.304 -0.128 RESID 21 (L): ----- 0.149 ----- 0.079 0.101 0.469 RESID 22 (L): ----- 0.166 ----- 0.324 0.341 -0.407 RESID 23 (R): ----- 0.066 ----- -0.465 -0.216 ----- RESID 24 (G): ----- ----- ----- 0.257 ----- -0.387 RESID 25 (N): ----- 0.268 ----- 0.409 0.840 0.311 RESID 26 (R): ----- 0.137 ----- 0.277 1.142 -0.439 RESID 27 (G): ----- ----- ----- 0.353 ----- 0.250 RESID 28 (G): ----- ----- ----- 3.131 ----- 0.188 RESID 29 (Y): ----- -0.324 ----- ----- 0.182 0.667 RESID 30 (C): ----- -0.322 ----- -2.508 14.539 ----- RESID 31 (N): ----- 0.020 ----- ----- -1.055 -0.024 RESID 32 (G): ----- ----- ----- 0.391 ----- -0.156 RESID 33 (R): ----- 0.036 ----- -0.119 -0.070 0.132 RESID 34 (A): ----- -0.086 ----- 0.545 -0.988 0.430 RESID 35 (I): ----- -0.285 ----- -0.852 -0.936 0.086 RESID 36 (C): ----- -0.474 ----- ----- 8.143 0.038 RESID 37 (V): ----- -0.233 ----- 0.857 ----- 0.364 RESID 38 (C): ----- 0.875 ----- -7.124 9.591 -0.311 RESID 39 (R): ----- 0.036 ----- ----- 0.800 -0.284 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 43 Average Difference: -0.071 +/- 0.306 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: 1.855 ppm Count: 30 Average Difference: 0.403 +/- 1.842 ppm DATA CS_STAT_INFO CB RMS: 4.933 ppm Count: 30 Average Difference: -2.005 +/- 4.584 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 35 Average Difference: -0.105 +/- 0.374 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.818 4.818 4.816 0.002 RESID 2 (T): CB 69.477 69.477 70.426 -0.949 RESID 2 (T): H 8.533 8.533 8.154 0.379 RESID 3 (C): HA 4.770 4.770 4.576 0.194 RESID 3 (C): CB 41.532 41.532 26.063 15.469 RESID 3 (C): H 8.336 8.336 8.742 -0.406 RESID 4 (D): HA 4.611 4.611 4.553 0.058 RESID 4 (D): CA 54.122 54.122 54.861 -0.739 RESID 4 (D): CB 41.608 41.608 41.995 -0.387 RESID 4 (D): H 8.225 8.225 7.668 0.557 RESID 5 (L): HA 4.296 4.296 4.784 -0.488 RESID 5 (L): CA 55.677 55.677 54.400 1.277 RESID 5 (L): CB 42.052 42.052 41.804 0.248 RESID 5 (L): H 8.383 8.383 8.319 0.064 RESID 6 (L): HA 4.427 4.427 4.254 0.173 RESID 6 (L): CA 55.017 55.017 56.826 -1.809 RESID 6 (L): CB 42.108 42.108 42.266 -0.158 RESID 6 (L): H 8.297 8.297 8.010 0.287 RESID 7 (S): HA 4.455 4.455 4.505 -0.050 RESID 7 (S): CA 58.540 58.540 58.272 0.268 RESID 7 (S): CB 63.927 63.927 63.463 0.464 RESID 7 (S): H 8.176 8.176 8.430 -0.254 RESID 8 (G): CA 45.425 45.425 44.605 0.820 RESID 8 (G): H 8.489 8.489 7.448 1.041 RESID 9 (T): HA 4.362 4.362 4.139 0.223 RESID 9 (T): CA 62.238 62.238 62.823 -0.585 RESID 9 (T): CB 69.659 69.659 69.297 0.362 RESID 9 (T): H 8.212 8.212 8.369 -0.157 RESID 10 (G): CA 45.434 45.434 45.272 0.162 RESID 10 (G): H 8.517 8.517 8.565 -0.048 RESID 11 (V): HA 4.116 4.116 3.711 0.405 RESID 11 (V): CA 62.530 62.530 64.337 -1.806 RESID 11 (V): CB 32.478 32.478 31.810 0.668 RESID 11 (V): H 7.925 7.925 8.014 -0.089 RESID 12 (K): HA 4.269 4.269 4.277 -0.008 RESID 12 (K): CA 56.799 56.799 56.231 0.568 RESID 12 (K): CB 32.843 32.843 31.019 1.824 RESID 12 (K): H 8.354 8.354 8.160 0.194 RESID 13 (H): HA 4.781 4.781 4.390 0.391 RESID 13 (H): CB 30.453 30.453 29.729 0.724 RESID 13 (H): H 8.412 8.412 8.671 -0.259 RESID 14 (S): HA 4.444 4.444 4.157 0.287 RESID 14 (S): CA 59.475 59.475 60.298 -0.823 RESID 14 (S): CB 63.530 63.530 62.661 0.869 RESID 14 (S): H 8.260 8.260 8.379 -0.119 RESID 15 (A): HA 4.354 4.354 4.088 0.266 RESID 15 (A): CA 54.484 54.484 55.067 -0.583 RESID 15 (A): CB 18.247 18.247 18.022 0.225 RESID 15 (A): H 8.648 8.648 8.017 0.631 RESID 16 (C): HA 4.501 4.501 4.154 0.347 RESID 16 (C): CA 57.117 57.117 61.418 -4.301 RESID 16 (C): CB 35.801 35.801 25.303 10.498 RESID 16 (C): H 8.496 8.496 7.800 0.696 RESID 17 (A): HA 3.665 3.665 4.048 -0.383 RESID 17 (A): CA 56.211 56.211 55.065 1.146 RESID 17 (A): CB 17.760 17.760 18.345 -0.585 RESID 17 (A): H 8.445 8.445 7.852 0.593 RESID 18 (A): HA 4.082 4.082 3.928 0.154 RESID 18 (A): CA 55.222 55.222 55.078 0.144 RESID 18 (A): CB 18.143 18.143 18.358 -0.215 RESID 18 (A): H 8.037 8.037 8.248 -0.211 RESID 19 (H): HA 4.352 4.352 4.283 0.069 RESID 19 (H): CA 58.878 58.878 60.234 -1.357 RESID 19 (H): CB 28.542 28.542 29.848 -1.306 RESID 19 (H): H 8.124 8.124 8.243 -0.119 RESID 21 (L): HA 4.442 4.442 4.301 0.141 RESID 21 (L): CA 57.822 57.822 57.738 0.084 RESID 21 (L): CB 41.937 41.937 41.835 0.102 RESID 21 (L): H 8.597 8.597 8.141 0.456 RESID 22 (L): HA 4.179 4.179 4.012 0.167 RESID 22 (L): CA 57.281 57.281 56.968 0.313 RESID 22 (L): CB 41.854 41.854 41.519 0.335 RESID 22 (L): H 7.717 7.717 8.144 -0.427 RESID 23 (R): HA 4.385 4.385 4.322 0.063 RESID 23 (R): CA 55.301 55.301 55.759 -0.458 RESID 23 (R): CB 30.184 30.184 30.414 -0.230 RESID 24 (G): CA 45.456 45.456 45.202 0.254 RESID 24 (G): H 7.865 7.865 8.253 -0.388 RESID 25 (N): HA 5.202 5.202 4.933 0.269 RESID 25 (N): CA 52.809 52.809 52.398 0.411 RESID 25 (N): CB 40.436 40.436 39.610 0.826 RESID 25 (N): H 7.874 7.874 7.580 0.294 RESID 26 (R): HA 4.337 4.337 4.206 0.131 RESID 26 (R): CA 57.017 57.017 56.641 0.376 RESID 26 (R): CB 30.999 30.999 29.824 1.175 RESID 26 (R): H 8.356 8.356 8.792 -0.436 RESID 27 (G): CA 44.832 44.832 44.482 0.350 RESID 27 (G): H 7.764 7.764 7.522 0.242 RESID 28 (G): CA 47.060 47.060 43.979 3.081 RESID 28 (G): H 8.290 8.290 8.100 0.190 RESID 29 (Y): HA 4.788 4.788 5.111 -0.323 RESID 29 (Y): CB 40.637 40.637 40.450 0.187 RESID 29 (Y): H 8.835 8.835 8.132 0.703 RESID 30 (C): HA 5.108 5.108 5.431 -0.323 RESID 30 (C): CA 55.090 55.090 57.577 -2.487 RESID 30 (C): CB 42.702 42.702 28.241 14.461 RESID 31 (N): HA 4.920 4.920 4.898 0.022 RESID 31 (N): CB 38.657 38.657 39.691 -1.034 RESID 31 (N): H 8.859 8.859 8.881 -0.022 RESID 32 (G): CA 46.420 46.420 46.034 0.386 RESID 32 (G): H 8.638 8.638 8.790 -0.152 RESID 33 (R): HA 4.461 4.461 4.424 0.037 RESID 33 (R): CA 54.995 54.995 55.121 -0.126 RESID 33 (R): CB 29.833 29.833 29.898 -0.065 RESID 33 (R): H 7.714 7.714 7.580 0.134 RESID 34 (A): HA 3.809 3.809 3.882 -0.073 RESID 34 (A): CA 53.351 53.351 52.791 0.560 RESID 34 (A): CB 16.450 16.450 17.430 -0.980 RESID 34 (A): H 8.306 8.306 7.873 0.433 RESID 35 (I): HA 4.135 4.135 4.399 -0.264 RESID 35 (I): CA 59.171 59.171 60.033 -0.862 RESID 35 (I): CB 38.867 38.867 39.758 -0.891 RESID 35 (I): H 7.512 7.512 7.420 0.092 RESID 36 (C): HA 4.694 4.694 5.153 -0.459 RESID 36 (C): CB 35.763 35.763 27.650 8.113 RESID 36 (C): H 8.476 8.476 8.433 0.043 RESID 37 (V): HA 3.984 3.984 4.212 -0.228 RESID 37 (V): CA 61.534 61.534 60.688 0.846 RESID 37 (V): H 9.182 9.182 8.838 0.344 RESID 38 (C): HA 5.440 5.440 4.568 0.872 RESID 38 (C): CA 52.075 52.075 59.210 -7.135 RESID 38 (C): CB 36.430 36.430 26.827 9.603 RESID 38 (C): H 8.620 8.620 8.931 -0.311 RESID 39 (R): HA 4.620 4.620 4.568 0.052 RESID 39 (R): CB 32.575 32.575 31.730 0.845 RESID 39 (R): H 8.525 8.525 8.804 -0.279 N HA C CA CB H RESID 3 (C): ----- 0.194 ----- ----- 15.469 -0.406 RESID 4 (D): ----- 0.058 ----- -0.739 -0.387 0.557 RESID 5 (L): ----- -0.488 ----- 1.277 0.248 0.064 RESID 6 (L): ----- 0.173 ----- -1.809 -0.158 0.287 RESID 7 (S): ----- -0.050 ----- 0.268 0.464 -0.254 RESID 8 (G): ----- ----- ----- 0.820 ----- 1.041 RESID 9 (T): ----- 0.223 ----- -0.585 0.362 -0.157 RESID 10 (G): ----- ----- ----- 0.162 ----- -0.048 RESID 11 (V): ----- 0.405 ----- -1.806 0.668 -0.089 RESID 12 (K): ----- -0.008 ----- 0.568 1.824 0.194 RESID 13 (H): ----- 0.391 ----- ----- 0.724 -0.259 RESID 14 (S): ----- 0.287 ----- -0.823 0.869 -0.119 RESID 15 (A): ----- 0.266 ----- -0.583 0.225 0.631 RESID 16 (C): ----- 0.347 ----- -4.301 10.498 0.696 RESID 17 (A): ----- -0.383 ----- 1.146 -0.585 0.593 RESID 18 (A): ----- 0.154 ----- 0.144 -0.215 -0.211 RESID 19 (H): ----- 0.069 ----- -1.357 -1.306 -0.119 RESID 21 (L): ----- 0.141 ----- 0.084 0.102 0.456 RESID 22 (L): ----- 0.167 ----- 0.313 0.335 -0.427 RESID 23 (R): ----- 0.063 ----- -0.458 -0.230 ----- RESID 24 (G): ----- ----- ----- 0.254 ----- -0.388 RESID 25 (N): ----- 0.269 ----- 0.411 0.826 0.294 RESID 26 (R): ----- 0.131 ----- 0.376 1.175 -0.436 RESID 27 (G): ----- ----- ----- 0.350 ----- 0.242 RESID 28 (G): ----- ----- ----- 3.081 ----- 0.190 RESID 29 (Y): ----- -0.323 ----- ----- 0.187 0.703 RESID 30 (C): ----- -0.323 ----- -2.487 14.461 ----- RESID 31 (N): ----- 0.022 ----- ----- -1.034 -0.022 RESID 32 (G): ----- ----- ----- 0.386 ----- -0.152 RESID 33 (R): ----- 0.037 ----- -0.126 -0.065 0.134 RESID 34 (A): ----- -0.073 ----- 0.560 -0.980 0.433 RESID 35 (I): ----- -0.264 ----- -0.862 -0.891 0.092 RESID 36 (C): ----- -0.459 ----- ----- 8.113 0.043 RESID 37 (V): ----- -0.228 ----- 0.846 ----- 0.344 RESID 38 (C): ----- 0.872 ----- -7.135 9.603 -0.311 RESID 39 (R): ----- 0.052 ----- ----- 0.845 -0.279 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 43 Average Difference: -0.076 +/- 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: 1.845 ppm Count: 30 Average Difference: 0.401 +/- 1.832 ppm DATA CS_STAT_INFO CB RMS: 4.937 ppm Count: 30 Average Difference: -2.007 +/- 4.588 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 35 Average Difference: -0.106 +/- 0.378 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.818 4.818 4.911 -0.093 RESID 2 (T): CB 69.477 69.477 70.361 -0.883 RESID 2 (T): H 8.533 8.533 8.149 0.384 RESID 3 (C): HA 4.770 4.770 4.560 0.210 RESID 3 (C): CB 41.532 41.532 26.859 14.673 RESID 3 (C): H 8.336 8.336 8.691 -0.355 RESID 4 (D): HA 4.611 4.611 4.545 0.066 RESID 4 (D): CA 54.122 54.122 54.941 -0.819 RESID 4 (D): CB 41.608 41.608 42.131 -0.523 RESID 4 (D): H 8.225 8.225 7.861 0.364 RESID 5 (L): HA 4.296 4.296 4.729 -0.433 RESID 5 (L): CA 55.677 55.677 54.436 1.241 RESID 5 (L): CB 42.052 42.052 41.145 0.907 RESID 5 (L): H 8.383 8.383 8.263 0.120 RESID 6 (L): HA 4.427 4.427 4.206 0.221 RESID 6 (L): CA 55.017 55.017 56.258 -1.241 RESID 6 (L): CB 42.108 42.108 42.255 -0.146 RESID 6 (L): H 8.297 8.297 7.475 0.822 RESID 7 (S): HA 4.455 4.455 4.403 0.052 RESID 7 (S): CA 58.540 58.540 58.235 0.305 RESID 7 (S): CB 63.927 63.927 63.521 0.406 RESID 7 (S): H 8.176 8.176 8.504 -0.328 RESID 8 (G): CA 45.425 45.425 44.633 0.792 RESID 8 (G): H 8.489 8.489 7.515 0.974 RESID 9 (T): HA 4.362 4.362 4.108 0.254 RESID 9 (T): CA 62.238 62.238 62.929 -0.691 RESID 9 (T): CB 69.659 69.659 69.239 0.420 RESID 9 (T): H 8.212 8.212 8.374 -0.162 RESID 10 (G): CA 45.434 45.434 45.274 0.160 RESID 10 (G): H 8.517 8.517 8.558 -0.041 RESID 11 (V): HA 4.116 4.116 3.743 0.373 RESID 11 (V): CA 62.530 62.530 64.442 -1.912 RESID 11 (V): CB 32.478 32.478 31.823 0.655 RESID 11 (V): H 7.925 7.925 8.029 -0.104 RESID 12 (K): HA 4.269 4.269 4.279 -0.010 RESID 12 (K): CA 56.799 56.799 56.368 0.431 RESID 12 (K): CB 32.843 32.843 31.128 1.715 RESID 12 (K): H 8.354 8.354 8.175 0.179 RESID 13 (H): HA 4.781 4.781 4.364 0.417 RESID 13 (H): CB 30.453 30.453 29.751 0.702 RESID 13 (H): H 8.412 8.412 8.737 -0.325 RESID 14 (S): HA 4.444 4.444 4.163 0.281 RESID 14 (S): CA 59.475 59.475 60.212 -0.737 RESID 14 (S): CB 63.530 63.530 62.581 0.949 RESID 14 (S): H 8.260 8.260 8.376 -0.116 RESID 15 (A): HA 4.354 4.354 4.079 0.275 RESID 15 (A): CA 54.484 54.484 55.064 -0.580 RESID 15 (A): CB 18.247 18.247 17.995 0.252 RESID 15 (A): H 8.648 8.648 8.145 0.503 RESID 16 (C): HA 4.501 4.501 4.113 0.388 RESID 16 (C): CA 57.117 57.117 62.053 -4.936 RESID 16 (C): CB 35.801 35.801 25.478 10.323 RESID 16 (C): H 8.496 8.496 7.846 0.650 RESID 17 (A): HA 3.665 3.665 4.033 -0.368 RESID 17 (A): CA 56.211 56.211 55.037 1.174 RESID 17 (A): CB 17.760 17.760 18.261 -0.501 RESID 17 (A): H 8.445 8.445 8.120 0.325 RESID 18 (A): HA 4.082 4.082 3.924 0.158 RESID 18 (A): CA 55.222 55.222 55.089 0.133 RESID 18 (A): CB 18.143 18.143 18.350 -0.207 RESID 18 (A): H 8.037 8.037 8.245 -0.208 RESID 19 (H): HA 4.352 4.352 4.287 0.065 RESID 19 (H): CA 58.878 58.878 60.142 -1.264 RESID 19 (H): CB 28.542 28.542 29.840 -1.298 RESID 19 (H): H 8.124 8.124 8.250 -0.126 RESID 21 (L): HA 4.442 4.442 4.294 0.148 RESID 21 (L): CA 57.822 57.822 57.740 0.082 RESID 21 (L): CB 41.937 41.937 41.828 0.109 RESID 21 (L): H 8.597 8.597 8.161 0.436 RESID 22 (L): HA 4.179 4.179 4.012 0.167 RESID 22 (L): CA 57.281 57.281 56.959 0.322 RESID 22 (L): CB 41.854 41.854 41.519 0.335 RESID 22 (L): H 7.717 7.717 8.122 -0.405 RESID 23 (R): HA 4.385 4.385 4.325 0.060 RESID 23 (R): CA 55.301 55.301 55.748 -0.447 RESID 23 (R): CB 30.184 30.184 30.403 -0.219 RESID 24 (G): CA 45.456 45.456 45.204 0.252 RESID 24 (G): H 7.865 7.865 8.255 -0.390 RESID 25 (N): HA 5.202 5.202 4.931 0.271 RESID 25 (N): CA 52.809 52.809 52.421 0.388 RESID 25 (N): CB 40.436 40.436 39.574 0.862 RESID 25 (N): H 7.874 7.874 7.567 0.307 RESID 26 (R): HA 4.337 4.337 4.199 0.138 RESID 26 (R): CA 57.017 57.017 56.780 0.237 RESID 26 (R): CB 30.999 30.999 29.884 1.115 RESID 26 (R): H 8.356 8.356 8.795 -0.439 RESID 27 (G): CA 44.832 44.832 44.478 0.354 RESID 27 (G): H 7.764 7.764 7.510 0.254 RESID 28 (G): CA 47.060 47.060 43.867 3.193 RESID 28 (G): H 8.290 8.290 8.107 0.183 RESID 29 (Y): HA 4.788 4.788 5.117 -0.329 RESID 29 (Y): CB 40.637 40.637 40.474 0.163 RESID 29 (Y): H 8.835 8.835 8.253 0.582 RESID 30 (C): HA 5.108 5.108 5.452 -0.344 RESID 30 (C): CA 55.090 55.090 57.583 -2.493 RESID 30 (C): CB 42.702 42.702 28.243 14.459 RESID 31 (N): HA 4.920 4.920 4.890 0.030 RESID 31 (N): CB 38.657 38.657 39.663 -1.006 RESID 31 (N): H 8.859 8.859 8.890 -0.031 RESID 32 (G): CA 46.420 46.420 46.012 0.408 RESID 32 (G): H 8.638 8.638 8.796 -0.158 RESID 33 (R): HA 4.461 4.461 4.433 0.028 RESID 33 (R): CA 54.995 54.995 55.113 -0.118 RESID 33 (R): CB 29.833 29.833 29.943 -0.110 RESID 33 (R): H 7.714 7.714 7.567 0.147 RESID 34 (A): HA 3.809 3.809 3.924 -0.115 RESID 34 (A): CA 53.351 53.351 52.832 0.519 RESID 34 (A): CB 16.450 16.450 17.466 -1.016 RESID 34 (A): H 8.306 8.306 7.908 0.398 RESID 35 (I): HA 4.135 4.135 4.455 -0.320 RESID 35 (I): CA 59.171 59.171 60.040 -0.869 RESID 35 (I): CB 38.867 38.867 39.819 -0.952 RESID 35 (I): H 7.512 7.512 7.434 0.078 RESID 36 (C): HA 4.694 4.694 5.162 -0.468 RESID 36 (C): CB 35.763 35.763 27.631 8.132 RESID 36 (C): H 8.476 8.476 8.475 0.001 RESID 37 (V): HA 3.984 3.984 4.223 -0.239 RESID 37 (V): CA 61.534 61.534 60.676 0.858 RESID 37 (V): H 9.182 9.182 8.838 0.344 RESID 38 (C): HA 5.440 5.440 4.551 0.889 RESID 38 (C): CA 52.075 52.075 59.227 -7.152 RESID 38 (C): CB 36.430 36.430 26.794 9.636 RESID 38 (C): H 8.620 8.620 8.993 -0.373 RESID 39 (R): HA 4.620 4.620 4.565 0.055 RESID 39 (R): CB 32.575 32.575 31.758 0.817 RESID 39 (R): H 8.525 8.525 8.730 -0.205 N HA C CA CB H RESID 3 (C): ----- 0.210 ----- ----- 14.673 -0.355 RESID 4 (D): ----- 0.066 ----- -0.819 -0.523 0.364 RESID 5 (L): ----- -0.433 ----- 1.241 0.907 0.120 RESID 6 (L): ----- 0.221 ----- -1.241 -0.146 0.822 RESID 7 (S): ----- 0.052 ----- 0.305 0.406 -0.328 RESID 8 (G): ----- ----- ----- 0.792 ----- 0.974 RESID 9 (T): ----- 0.254 ----- -0.691 0.420 -0.162 RESID 10 (G): ----- ----- ----- 0.160 ----- -0.041 RESID 11 (V): ----- 0.373 ----- -1.912 0.655 -0.104 RESID 12 (K): ----- -0.010 ----- 0.431 1.715 0.179 RESID 13 (H): ----- 0.417 ----- ----- 0.702 -0.325 RESID 14 (S): ----- 0.281 ----- -0.737 0.949 -0.116 RESID 15 (A): ----- 0.275 ----- -0.580 0.252 0.503 RESID 16 (C): ----- 0.388 ----- -4.936 10.323 0.650 RESID 17 (A): ----- -0.368 ----- 1.174 -0.501 0.325 RESID 18 (A): ----- 0.158 ----- 0.133 -0.207 -0.208 RESID 19 (H): ----- 0.065 ----- -1.264 -1.298 -0.126 RESID 21 (L): ----- 0.148 ----- 0.082 0.109 0.436 RESID 22 (L): ----- 0.167 ----- 0.322 0.335 -0.405 RESID 23 (R): ----- 0.060 ----- -0.447 -0.219 ----- RESID 24 (G): ----- ----- ----- 0.252 ----- -0.390 RESID 25 (N): ----- 0.271 ----- 0.388 0.862 0.307 RESID 26 (R): ----- 0.138 ----- 0.237 1.115 -0.439 RESID 27 (G): ----- ----- ----- 0.354 ----- 0.254 RESID 28 (G): ----- ----- ----- 3.193 ----- 0.183 RESID 29 (Y): ----- -0.329 ----- ----- 0.163 0.582 RESID 30 (C): ----- -0.344 ----- -2.493 14.459 ----- RESID 31 (N): ----- 0.030 ----- ----- -1.006 -0.031 RESID 32 (G): ----- ----- ----- 0.408 ----- -0.158 RESID 33 (R): ----- 0.028 ----- -0.118 -0.110 0.147 RESID 34 (A): ----- -0.115 ----- 0.519 -1.016 0.398 RESID 35 (I): ----- -0.320 ----- -0.869 -0.952 0.078 RESID 36 (C): ----- -0.468 ----- ----- 8.132 0.001 RESID 37 (V): ----- -0.239 ----- 0.858 ----- 0.344 RESID 38 (C): ----- 0.889 ----- -7.152 9.636 -0.373 RESID 39 (R): ----- 0.055 ----- ----- 0.817 -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: 0.322 ppm Count: 43 Average Difference: -0.083 +/- 0.315 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: 1.891 ppm Count: 30 Average Difference: 0.414 +/- 1.877 ppm DATA CS_STAT_INFO CB RMS: 4.847 ppm Count: 30 Average Difference: -1.992 +/- 4.494 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 35 Average Difference: -0.094 +/- 0.368 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.818 4.818 4.825 -0.007 RESID 2 (T): CB 69.477 69.477 70.366 -0.889 RESID 2 (T): H 8.533 8.533 8.149 0.384 RESID 3 (C): HA 4.770 4.770 4.553 0.217 RESID 3 (C): CB 41.532 41.532 26.091 15.441 RESID 3 (C): H 8.336 8.336 8.776 -0.440 RESID 4 (D): HA 4.611 4.611 4.540 0.071 RESID 4 (D): CA 54.122 54.122 55.149 -1.027 RESID 4 (D): CB 41.608 41.608 41.937 -0.329 RESID 4 (D): H 8.225 8.225 7.699 0.526 RESID 5 (L): HA 4.296 4.296 4.777 -0.481 RESID 5 (L): CA 55.677 55.677 54.436 1.241 RESID 5 (L): CB 42.052 42.052 41.736 0.316 RESID 5 (L): H 8.383 8.383 8.331 0.052 RESID 6 (L): HA 4.427 4.427 4.224 0.203 RESID 6 (L): CA 55.017 55.017 56.832 -1.815 RESID 6 (L): CB 42.108 42.108 42.183 -0.075 RESID 6 (L): H 8.297 8.297 8.029 0.268 RESID 7 (S): HA 4.455 4.455 4.502 -0.047 RESID 7 (S): CA 58.540 58.540 58.282 0.258 RESID 7 (S): CB 63.927 63.927 63.398 0.529 RESID 7 (S): H 8.176 8.176 8.418 -0.242 RESID 8 (G): CA 45.425 45.425 44.650 0.775 RESID 8 (G): H 8.489 8.489 7.460 1.029 RESID 9 (T): HA 4.362 4.362 4.099 0.263 RESID 9 (T): CA 62.238 62.238 62.849 -0.611 RESID 9 (T): CB 69.659 69.659 69.197 0.462 RESID 9 (T): H 8.212 8.212 8.432 -0.220 RESID 10 (G): CA 45.434 45.434 45.323 0.111 RESID 10 (G): H 8.517 8.517 8.571 -0.054 RESID 11 (V): HA 4.116 4.116 3.716 0.400 RESID 11 (V): CA 62.530 62.530 64.289 -1.759 RESID 11 (V): CB 32.478 32.478 31.818 0.660 RESID 11 (V): H 7.925 7.925 8.005 -0.080 RESID 12 (K): HA 4.269 4.269 4.267 0.002 RESID 12 (K): CA 56.799 56.799 56.273 0.526 RESID 12 (K): CB 32.843 32.843 30.782 2.061 RESID 12 (K): H 8.354 8.354 8.187 0.167 RESID 13 (H): HA 4.781 4.781 4.537 0.244 RESID 13 (H): CB 30.453 30.453 29.662 0.791 RESID 13 (H): H 8.412 8.412 8.527 -0.115 RESID 14 (S): HA 4.444 4.444 4.157 0.287 RESID 14 (S): CA 59.475 59.475 60.272 -0.797 RESID 14 (S): CB 63.530 63.530 62.665 0.865 RESID 14 (S): H 8.260 8.260 8.376 -0.116 RESID 15 (A): HA 4.354 4.354 4.084 0.270 RESID 15 (A): CA 54.484 54.484 55.081 -0.597 RESID 15 (A): CB 18.247 18.247 18.009 0.238 RESID 15 (A): H 8.648 8.648 7.926 0.722 RESID 16 (C): HA 4.501 4.501 4.139 0.362 RESID 16 (C): CA 57.117 57.117 61.474 -4.357 RESID 16 (C): CB 35.801 35.801 25.319 10.482 RESID 16 (C): H 8.496 8.496 7.769 0.727 RESID 17 (A): HA 3.665 3.665 4.046 -0.381 RESID 17 (A): CA 56.211 56.211 55.053 1.159 RESID 17 (A): CB 17.760 17.760 18.353 -0.593 RESID 17 (A): H 8.445 8.445 7.813 0.632 RESID 18 (A): HA 4.082 4.082 3.926 0.156 RESID 18 (A): CA 55.222 55.222 55.082 0.140 RESID 18 (A): CB 18.143 18.143 18.353 -0.210 RESID 18 (A): H 8.037 8.037 8.328 -0.291 RESID 19 (H): HA 4.352 4.352 4.283 0.069 RESID 19 (H): CA 58.878 58.878 60.167 -1.289 RESID 19 (H): CB 28.542 28.542 29.845 -1.303 RESID 19 (H): H 8.124 8.124 8.206 -0.082 RESID 21 (L): HA 4.442 4.442 4.291 0.151 RESID 21 (L): CA 57.822 57.822 57.743 0.079 RESID 21 (L): CB 41.937 41.937 41.838 0.099 RESID 21 (L): H 8.597 8.597 8.151 0.446 RESID 22 (L): HA 4.179 4.179 4.011 0.168 RESID 22 (L): CA 57.281 57.281 56.962 0.319 RESID 22 (L): CB 41.854 41.854 41.515 0.339 RESID 22 (L): H 7.717 7.717 8.097 -0.380 RESID 23 (R): HA 4.385 4.385 4.324 0.061 RESID 23 (R): CA 55.301 55.301 55.754 -0.453 RESID 23 (R): CB 30.184 30.184 30.405 -0.222 RESID 24 (G): CA 45.456 45.456 45.200 0.257 RESID 24 (G): H 7.865 7.865 8.255 -0.390 RESID 25 (N): HA 5.202 5.202 4.930 0.272 RESID 25 (N): CA 52.809 52.809 52.428 0.381 RESID 25 (N): CB 40.436 40.436 39.578 0.858 RESID 25 (N): H 7.874 7.874 7.549 0.325 RESID 26 (R): HA 4.337 4.337 4.200 0.137 RESID 26 (R): CA 57.017 57.017 56.759 0.258 RESID 26 (R): CB 30.999 30.999 29.874 1.125 RESID 26 (R): H 8.356 8.356 8.796 -0.440 RESID 27 (G): CA 44.832 44.832 44.473 0.359 RESID 27 (G): H 7.764 7.764 7.513 0.251 RESID 28 (G): CA 47.060 47.060 43.834 3.226 RESID 28 (G): H 8.290 8.290 8.104 0.186 RESID 29 (Y): HA 4.788 4.788 5.113 -0.325 RESID 29 (Y): CB 40.637 40.637 40.486 0.151 RESID 29 (Y): H 8.835 8.835 8.226 0.609 RESID 30 (C): HA 5.108 5.108 5.442 -0.334 RESID 30 (C): CA 55.090 55.090 57.596 -2.506 RESID 30 (C): CB 42.702 42.702 28.168 14.534 RESID 31 (N): HA 4.920 4.920 4.896 0.024 RESID 31 (N): CB 38.657 38.657 39.670 -1.013 RESID 31 (N): H 8.859 8.859 8.883 -0.024 RESID 32 (G): CA 46.420 46.420 46.025 0.395 RESID 32 (G): H 8.638 8.638 8.794 -0.156 RESID 33 (R): HA 4.461 4.461 4.428 0.033 RESID 33 (R): CA 54.995 54.995 55.114 -0.119 RESID 33 (R): CB 29.833 29.833 29.921 -0.088 RESID 33 (R): H 7.714 7.714 7.574 0.140 RESID 34 (A): HA 3.809 3.809 3.905 -0.096 RESID 34 (A): CA 53.351 53.351 52.813 0.538 RESID 34 (A): CB 16.450 16.450 17.443 -0.993 RESID 34 (A): H 8.306 8.306 7.896 0.410 RESID 35 (I): HA 4.135 4.135 4.423 -0.288 RESID 35 (I): CA 59.171 59.171 60.027 -0.856 RESID 35 (I): CB 38.867 38.867 39.844 -0.977 RESID 35 (I): H 7.512 7.512 7.434 0.078 RESID 36 (C): HA 4.694 4.694 5.163 -0.469 RESID 36 (C): CB 35.763 35.763 27.592 8.171 RESID 36 (C): H 8.476 8.476 8.445 0.031 RESID 37 (V): HA 3.984 3.984 4.219 -0.235 RESID 37 (V): CA 61.534 61.534 60.666 0.868 RESID 37 (V): H 9.182 9.182 8.835 0.347 RESID 38 (C): HA 5.440 5.440 4.545 0.895 RESID 38 (C): CA 52.075 52.075 59.222 -7.147 RESID 38 (C): CB 36.430 36.430 26.751 9.679 RESID 38 (C): H 8.620 8.620 8.987 -0.367 RESID 39 (R): HA 4.620 4.620 4.554 0.066 RESID 39 (R): CB 32.575 32.575 31.708 0.867 RESID 39 (R): H 8.525 8.525 8.726 -0.201 N HA C CA CB H RESID 3 (C): ----- 0.217 ----- ----- 15.441 -0.440 RESID 4 (D): ----- 0.071 ----- -1.027 -0.329 0.526 RESID 5 (L): ----- -0.481 ----- 1.241 0.316 0.052 RESID 6 (L): ----- 0.203 ----- -1.815 -0.075 0.268 RESID 7 (S): ----- -0.047 ----- 0.258 0.529 -0.242 RESID 8 (G): ----- ----- ----- 0.775 ----- 1.029 RESID 9 (T): ----- 0.263 ----- -0.611 0.462 -0.220 RESID 10 (G): ----- ----- ----- 0.111 ----- -0.054 RESID 11 (V): ----- 0.400 ----- -1.759 0.660 -0.080 RESID 12 (K): ----- 0.002 ----- 0.526 2.061 0.167 RESID 13 (H): ----- 0.244 ----- ----- 0.791 -0.115 RESID 14 (S): ----- 0.287 ----- -0.797 0.865 -0.116 RESID 15 (A): ----- 0.270 ----- -0.597 0.238 0.722 RESID 16 (C): ----- 0.362 ----- -4.357 10.482 0.727 RESID 17 (A): ----- -0.381 ----- 1.159 -0.593 0.632 RESID 18 (A): ----- 0.156 ----- 0.140 -0.210 -0.291 RESID 19 (H): ----- 0.069 ----- -1.289 -1.303 -0.082 RESID 21 (L): ----- 0.151 ----- 0.079 0.099 0.446 RESID 22 (L): ----- 0.168 ----- 0.319 0.339 -0.380 RESID 23 (R): ----- 0.061 ----- -0.453 -0.222 ----- RESID 24 (G): ----- ----- ----- 0.257 ----- -0.390 RESID 25 (N): ----- 0.272 ----- 0.381 0.858 0.325 RESID 26 (R): ----- 0.137 ----- 0.258 1.125 -0.440 RESID 27 (G): ----- ----- ----- 0.359 ----- 0.251 RESID 28 (G): ----- ----- ----- 3.226 ----- 0.186 RESID 29 (Y): ----- -0.325 ----- ----- 0.151 0.609 RESID 30 (C): ----- -0.334 ----- -2.506 14.534 ----- RESID 31 (N): ----- 0.024 ----- ----- -1.013 -0.024 RESID 32 (G): ----- ----- ----- 0.395 ----- -0.156 RESID 33 (R): ----- 0.033 ----- -0.119 -0.088 0.140 RESID 34 (A): ----- -0.096 ----- 0.538 -0.993 0.410 RESID 35 (I): ----- -0.288 ----- -0.856 -0.977 0.078 RESID 36 (C): ----- -0.469 ----- ----- 8.171 0.031 RESID 37 (V): ----- -0.235 ----- 0.868 ----- 0.347 RESID 38 (C): ----- 0.895 ----- -7.147 9.679 -0.367 RESID 39 (R): ----- 0.066 ----- ----- 0.867 -0.201 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 43 Average Difference: -0.076 +/- 0.308 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: 1.860 ppm Count: 30 Average Difference: 0.415 +/- 1.844 ppm DATA CS_STAT_INFO CB RMS: 4.952 ppm Count: 30 Average Difference: -2.033 +/- 4.593 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 35 Average Difference: -0.107 +/- 0.377 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.818 4.818 4.791 0.027 RESID 2 (T): CB 69.477 69.477 70.411 -0.934 RESID 2 (T): H 8.533 8.533 8.134 0.399 RESID 3 (C): HA 4.770 4.770 4.622 0.148 RESID 3 (C): CB 41.532 41.532 26.071 15.461 RESID 3 (C): H 8.336 8.336 8.782 -0.446 RESID 4 (D): HA 4.611 4.611 4.569 0.042 RESID 4 (D): CA 54.122 54.122 54.985 -0.863 RESID 4 (D): CB 41.608 41.608 42.031 -0.423 RESID 4 (D): H 8.225 8.225 7.735 0.490 RESID 5 (L): HA 4.296 4.296 4.776 -0.480 RESID 5 (L): CA 55.677 55.677 54.406 1.272 RESID 5 (L): CB 42.052 42.052 41.678 0.374 RESID 5 (L): H 8.383 8.383 8.401 -0.018 RESID 6 (L): HA 4.427 4.427 4.193 0.234 RESID 6 (L): CA 55.017 55.017 56.766 -1.749 RESID 6 (L): CB 42.108 42.108 42.239 -0.131 RESID 6 (L): H 8.297 8.297 7.987 0.310 RESID 7 (S): HA 4.455 4.455 4.475 -0.020 RESID 7 (S): CA 58.540 58.540 58.172 0.368 RESID 7 (S): CB 63.927 63.927 63.291 0.636 RESID 7 (S): H 8.176 8.176 8.533 -0.357 RESID 8 (G): CA 45.425 45.425 44.694 0.731 RESID 8 (G): H 8.489 8.489 7.505 0.984 RESID 9 (T): HA 4.362 4.362 4.081 0.281 RESID 9 (T): CA 62.238 62.238 62.847 -0.610 RESID 9 (T): CB 69.659 69.659 69.232 0.427 RESID 9 (T): H 8.212 8.212 8.426 -0.214 RESID 10 (G): CA 45.434 45.434 45.462 -0.028 RESID 10 (G): H 8.517 8.517 8.678 -0.161 RESID 11 (V): HA 4.116 4.116 3.618 0.498 RESID 11 (V): CA 62.530 62.530 65.028 -2.498 RESID 11 (V): CB 32.478 32.478 31.799 0.679 RESID 11 (V): H 7.925 7.925 7.975 -0.050 RESID 12 (K): HA 4.269 4.269 4.286 -0.017 RESID 12 (K): CA 56.799 56.799 56.045 0.754 RESID 12 (K): CB 32.843 32.843 30.800 2.043 RESID 12 (K): H 8.354 8.354 8.164 0.190 RESID 13 (H): HA 4.781 4.781 4.514 0.267 RESID 13 (H): CB 30.453 30.453 29.724 0.729 RESID 13 (H): H 8.412 8.412 8.524 -0.112 RESID 14 (S): HA 4.444 4.444 4.161 0.283 RESID 14 (S): CA 59.475 59.475 60.339 -0.864 RESID 14 (S): CB 63.530 63.530 62.651 0.879 RESID 14 (S): H 8.260 8.260 8.370 -0.110 RESID 15 (A): HA 4.354 4.354 4.096 0.258 RESID 15 (A): CA 54.484 54.484 55.031 -0.547 RESID 15 (A): CB 18.247 18.247 18.037 0.210 RESID 15 (A): H 8.648 8.648 8.100 0.548 RESID 16 (C): HA 4.501 4.501 4.137 0.364 RESID 16 (C): CA 57.117 57.117 61.893 -4.776 RESID 16 (C): CB 35.801 35.801 25.408 10.393 RESID 16 (C): H 8.496 8.496 7.852 0.644 RESID 17 (A): HA 3.665 3.665 4.030 -0.365 RESID 17 (A): CA 56.211 56.211 55.103 1.108 RESID 17 (A): CB 17.760 17.760 18.263 -0.503 RESID 17 (A): H 8.445 8.445 8.137 0.308 RESID 18 (A): HA 4.082 4.082 3.923 0.159 RESID 18 (A): CA 55.222 55.222 55.106 0.116 RESID 18 (A): CB 18.143 18.143 18.356 -0.213 RESID 18 (A): H 8.037 8.037 8.150 -0.113 RESID 19 (H): HA 4.352 4.352 4.262 0.090 RESID 19 (H): CA 58.878 58.878 60.239 -1.361 RESID 19 (H): CB 28.542 28.542 29.899 -1.357 RESID 19 (H): H 8.124 8.124 8.293 -0.169 RESID 21 (L): HA 4.442 4.442 4.325 0.117 RESID 21 (L): CA 57.822 57.822 57.743 0.079 RESID 21 (L): CB 41.937 41.937 41.823 0.114 RESID 21 (L): H 8.597 8.597 8.207 0.390 RESID 22 (L): HA 4.179 4.179 4.026 0.153 RESID 22 (L): CA 57.281 57.281 56.856 0.425 RESID 22 (L): CB 41.854 41.854 41.535 0.319 RESID 22 (L): H 7.717 7.717 8.181 -0.464 RESID 23 (R): HA 4.385 4.385 4.343 0.042 RESID 23 (R): CA 55.301 55.301 55.691 -0.390 RESID 23 (R): CB 30.184 30.184 30.459 -0.275 RESID 24 (G): CA 45.456 45.456 45.260 0.196 RESID 24 (G): H 7.865 7.865 8.215 -0.350 RESID 25 (N): HA 5.202 5.202 4.854 0.348 RESID 25 (N): CA 52.809 52.809 52.521 0.288 RESID 25 (N): CB 40.436 40.436 39.585 0.851 RESID 25 (N): H 7.874 7.874 7.648 0.226 RESID 26 (R): HA 4.337 4.337 4.240 0.097 RESID 26 (R): CA 57.017 57.017 56.309 0.708 RESID 26 (R): CB 30.999 30.999 29.983 1.016 RESID 26 (R): H 8.356 8.356 8.831 -0.475 RESID 27 (G): CA 44.832 44.832 44.226 0.606 RESID 27 (G): H 7.764 7.764 7.508 0.256 RESID 28 (G): CA 47.060 47.060 44.738 2.322 RESID 28 (G): H 8.290 8.290 8.200 0.090 RESID 29 (Y): HA 4.788 4.788 5.129 -0.341 RESID 29 (Y): CB 40.637 40.637 40.755 -0.118 RESID 29 (Y): H 8.835 8.835 8.125 0.710 RESID 30 (C): HA 5.108 5.108 5.367 -0.259 RESID 30 (C): CA 55.090 55.090 57.572 -2.482 RESID 30 (C): CB 42.702 42.702 28.200 14.502 RESID 31 (N): HA 4.920 4.920 4.895 0.025 RESID 31 (N): CB 38.657 38.657 39.728 -1.071 RESID 31 (N): H 8.859 8.859 8.877 -0.018 RESID 32 (G): CA 46.420 46.420 45.988 0.432 RESID 32 (G): H 8.638 8.638 8.797 -0.159 RESID 33 (R): HA 4.461 4.461 4.407 0.054 RESID 33 (R): CA 54.995 54.995 55.120 -0.125 RESID 33 (R): CB 29.833 29.833 29.852 -0.019 RESID 33 (R): H 7.714 7.714 7.589 0.125 RESID 34 (A): HA 3.809 3.809 3.863 -0.054 RESID 34 (A): CA 53.351 53.351 52.775 0.576 RESID 34 (A): CB 16.450 16.450 17.456 -1.006 RESID 34 (A): H 8.306 8.306 7.807 0.499 RESID 35 (I): HA 4.135 4.135 4.390 -0.255 RESID 35 (I): CA 59.171 59.171 59.935 -0.764 RESID 35 (I): CB 38.867 38.867 39.961 -1.094 RESID 35 (I): H 7.512 7.512 7.385 0.127 RESID 36 (C): HA 4.694 4.694 5.142 -0.448 RESID 36 (C): CB 35.763 35.763 27.752 8.011 RESID 36 (C): H 8.476 8.476 8.425 0.051 RESID 37 (V): HA 3.984 3.984 4.225 -0.241 RESID 37 (V): CA 61.534 61.534 60.730 0.804 RESID 37 (V): H 9.182 9.182 8.882 0.300 RESID 38 (C): HA 5.440 5.440 4.603 0.837 RESID 38 (C): CA 52.075 52.075 59.150 -7.075 RESID 38 (C): CB 36.430 36.430 26.962 9.468 RESID 38 (C): H 8.620 8.620 8.935 -0.315 RESID 39 (R): HA 4.620 4.620 4.482 0.138 RESID 39 (R): CB 32.575 32.575 31.422 1.153 RESID 39 (R): H 8.525 8.525 8.813 -0.288 N HA C CA CB H RESID 3 (C): ----- 0.148 ----- ----- 15.461 -0.446 RESID 4 (D): ----- 0.042 ----- -0.863 -0.423 0.490 RESID 5 (L): ----- -0.480 ----- 1.272 0.374 -0.018 RESID 6 (L): ----- 0.234 ----- -1.749 -0.131 0.310 RESID 7 (S): ----- -0.020 ----- 0.368 0.636 -0.357 RESID 8 (G): ----- ----- ----- 0.731 ----- 0.984 RESID 9 (T): ----- 0.281 ----- -0.610 0.427 -0.214 RESID 10 (G): ----- ----- ----- -0.028 ----- -0.161 RESID 11 (V): ----- 0.498 ----- -2.498 0.679 -0.050 RESID 12 (K): ----- -0.017 ----- 0.754 2.043 0.190 RESID 13 (H): ----- 0.267 ----- ----- 0.729 -0.112 RESID 14 (S): ----- 0.283 ----- -0.864 0.879 -0.110 RESID 15 (A): ----- 0.258 ----- -0.547 0.210 0.548 RESID 16 (C): ----- 0.364 ----- -4.776 10.393 0.644 RESID 17 (A): ----- -0.365 ----- 1.108 -0.503 0.308 RESID 18 (A): ----- 0.159 ----- 0.116 -0.213 -0.113 RESID 19 (H): ----- 0.090 ----- -1.361 -1.357 -0.169 RESID 21 (L): ----- 0.117 ----- 0.079 0.114 0.390 RESID 22 (L): ----- 0.153 ----- 0.425 0.319 -0.464 RESID 23 (R): ----- 0.042 ----- -0.390 -0.275 ----- RESID 24 (G): ----- ----- ----- 0.196 ----- -0.350 RESID 25 (N): ----- 0.348 ----- 0.288 0.851 0.226 RESID 26 (R): ----- 0.097 ----- 0.708 1.016 -0.475 RESID 27 (G): ----- ----- ----- 0.606 ----- 0.256 RESID 28 (G): ----- ----- ----- 2.322 ----- 0.090 RESID 29 (Y): ----- -0.341 ----- ----- -0.118 0.710 RESID 30 (C): ----- -0.259 ----- -2.482 14.502 ----- RESID 31 (N): ----- 0.025 ----- ----- -1.071 -0.018 RESID 32 (G): ----- ----- ----- 0.432 ----- -0.159 RESID 33 (R): ----- 0.054 ----- -0.125 -0.019 0.125 RESID 34 (A): ----- -0.054 ----- 0.576 -1.006 0.499 RESID 35 (I): ----- -0.255 ----- -0.764 -1.094 0.127 RESID 36 (C): ----- -0.448 ----- ----- 8.011 0.051 RESID 37 (V): ----- -0.241 ----- 0.804 ----- 0.300 RESID 38 (C): ----- 0.837 ----- -7.075 9.468 -0.315 RESID 39 (R): ----- 0.138 ----- ----- 1.153 -0.288 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 43 Average Difference: -0.101 +/- 0.289 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: 1.870 ppm Count: 30 Average Difference: 0.445 +/- 1.847 ppm DATA CS_STAT_INFO CB RMS: 4.925 ppm Count: 30 Average Difference: -2.004 +/- 4.576 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 35 Average Difference: -0.081 +/- 0.363 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.818 4.818 4.805 0.013 RESID 2 (T): CB 69.477 69.477 70.260 -0.784 RESID 2 (T): H 8.533 8.533 8.083 0.450 RESID 3 (C): HA 4.770 4.770 4.598 0.172 RESID 3 (C): CB 41.532 41.532 26.595 14.937 RESID 3 (C): H 8.336 8.336 8.906 -0.570 RESID 4 (D): HA 4.611 4.611 4.577 0.034 RESID 4 (D): CA 54.122 54.122 54.810 -0.688 RESID 4 (D): CB 41.608 41.608 42.231 -0.623 RESID 4 (D): H 8.225 8.225 8.007 0.218 RESID 5 (L): HA 4.296 4.296 4.710 -0.414 RESID 5 (L): CA 55.677 55.677 53.930 1.747 RESID 5 (L): CB 42.052 42.052 40.756 1.296 RESID 5 (L): H 8.383 8.383 8.515 -0.132 RESID 6 (L): HA 4.427 4.427 4.244 0.183 RESID 6 (L): CA 55.017 55.017 56.617 -1.599 RESID 6 (L): CB 42.108 42.108 42.174 -0.066 RESID 6 (L): H 8.297 8.297 7.964 0.333 RESID 7 (S): HA 4.455 4.455 4.420 0.035 RESID 7 (S): CA 58.540 58.540 58.230 0.310 RESID 7 (S): CB 63.927 63.927 63.447 0.480 RESID 7 (S): H 8.176 8.176 8.503 -0.327 RESID 8 (G): CA 45.425 45.425 44.816 0.609 RESID 8 (G): H 8.489 8.489 7.505 0.984 RESID 9 (T): HA 4.362 4.362 4.072 0.290 RESID 9 (T): CA 62.238 62.238 62.922 -0.684 RESID 9 (T): CB 69.659 69.659 69.189 0.470 RESID 9 (T): H 8.212 8.212 8.363 -0.151 RESID 10 (G): CA 45.434 45.434 45.381 0.053 RESID 10 (G): H 8.517 8.517 8.599 -0.082 RESID 11 (V): HA 4.116 4.116 3.663 0.453 RESID 11 (V): CA 62.530 62.530 64.494 -1.964 RESID 11 (V): CB 32.478 32.478 31.819 0.659 RESID 11 (V): H 7.925 7.925 7.993 -0.068 RESID 12 (K): HA 4.269 4.269 4.187 0.082 RESID 12 (K): CA 56.799 56.799 55.797 1.002 RESID 12 (K): CB 32.843 32.843 30.635 2.208 RESID 12 (K): H 8.354 8.354 8.202 0.152 RESID 13 (H): HA 4.781 4.781 4.589 0.192 RESID 13 (H): CB 30.453 30.453 29.632 0.821 RESID 13 (H): H 8.412 8.412 8.542 -0.130 RESID 14 (S): HA 4.444 4.444 4.160 0.284 RESID 14 (S): CA 59.475 59.475 60.328 -0.853 RESID 14 (S): CB 63.530 63.530 62.587 0.943 RESID 14 (S): H 8.260 8.260 8.386 -0.126 RESID 15 (A): HA 4.354 4.354 4.113 0.241 RESID 15 (A): CA 54.484 54.484 54.967 -0.482 RESID 15 (A): CB 18.247 18.247 18.023 0.224 RESID 15 (A): H 8.648 8.648 7.931 0.717 RESID 16 (C): HA 4.501 4.501 4.182 0.319 RESID 16 (C): CA 57.117 57.117 61.525 -4.407 RESID 16 (C): CB 35.801 35.801 25.290 10.511 RESID 16 (C): H 8.496 8.496 7.893 0.603 RESID 17 (A): HA 3.665 3.665 4.090 -0.425 RESID 17 (A): CA 56.211 56.211 55.041 1.170 RESID 17 (A): CB 17.760 17.760 18.302 -0.542 RESID 17 (A): H 8.445 8.445 7.473 0.972 RESID 18 (A): HA 4.082 4.082 3.920 0.162 RESID 18 (A): CA 55.222 55.222 55.074 0.148 RESID 18 (A): CB 18.143 18.143 18.327 -0.184 RESID 18 (A): H 8.037 8.037 8.082 -0.045 RESID 19 (H): HA 4.352 4.352 4.355 -0.003 RESID 19 (H): CA 58.878 58.878 59.710 -0.832 RESID 19 (H): CB 28.542 28.542 29.908 -1.366 RESID 19 (H): H 8.124 8.124 8.296 -0.172 RESID 21 (L): HA 4.442 4.442 4.326 0.116 RESID 21 (L): CA 57.822 57.822 57.804 0.018 RESID 21 (L): CB 41.937 41.937 41.873 0.064 RESID 21 (L): H 8.597 8.597 8.322 0.275 RESID 22 (L): HA 4.179 4.179 4.035 0.144 RESID 22 (L): CA 57.281 57.281 56.720 0.561 RESID 22 (L): CB 41.854 41.854 41.527 0.327 RESID 22 (L): H 7.717 7.717 8.152 -0.435 RESID 23 (R): HA 4.385 4.385 4.439 -0.054 RESID 23 (R): CA 55.301 55.301 55.422 -0.121 RESID 23 (R): CB 30.184 30.184 30.604 -0.420 RESID 24 (G): CA 45.456 45.456 45.341 0.115 RESID 24 (G): H 7.865 7.865 8.255 -0.390 RESID 25 (N): HA 5.202 5.202 4.921 0.281 RESID 25 (N): CA 52.809 52.809 52.028 0.781 RESID 25 (N): CB 40.436 40.436 39.654 0.783 RESID 25 (N): H 7.874 7.874 7.677 0.197 RESID 26 (R): HA 4.337 4.337 4.211 0.126 RESID 26 (R): CA 57.017 57.017 56.874 0.143 RESID 26 (R): CB 30.999 30.999 29.732 1.267 RESID 26 (R): H 8.356 8.356 8.614 -0.258 RESID 27 (G): CA 44.832 44.832 44.524 0.308 RESID 27 (G): H 7.764 7.764 7.557 0.207 RESID 28 (G): CA 47.060 47.060 44.284 2.776 RESID 28 (G): H 8.290 8.290 8.099 0.191 RESID 29 (Y): HA 4.788 4.788 5.111 -0.323 RESID 29 (Y): CB 40.637 40.637 40.493 0.144 RESID 29 (Y): H 8.835 8.835 8.149 0.686 RESID 30 (C): HA 5.108 5.108 5.321 -0.213 RESID 30 (C): CA 55.090 55.090 57.553 -2.463 RESID 30 (C): CB 42.702 42.702 28.559 14.143 RESID 31 (N): HA 4.920 4.920 5.048 -0.128 RESID 31 (N): CB 38.657 38.657 39.962 -1.304 RESID 31 (N): H 8.859 8.859 8.870 -0.011 RESID 32 (G): CA 46.420 46.420 46.045 0.375 RESID 32 (G): H 8.638 8.638 8.787 -0.149 RESID 33 (R): HA 4.461 4.461 4.415 0.046 RESID 33 (R): CA 54.995 54.995 55.097 -0.102 RESID 33 (R): CB 29.833 29.833 29.904 -0.071 RESID 33 (R): H 7.714 7.714 7.586 0.128 RESID 34 (A): HA 3.809 3.809 3.879 -0.070 RESID 34 (A): CA 53.351 53.351 52.803 0.548 RESID 34 (A): CB 16.450 16.450 17.416 -0.966 RESID 34 (A): H 8.306 8.306 7.820 0.486 RESID 35 (I): HA 4.135 4.135 4.429 -0.294 RESID 35 (I): CA 59.171 59.171 60.011 -0.840 RESID 35 (I): CB 38.867 38.867 39.746 -0.879 RESID 35 (I): H 7.512 7.512 7.392 0.120 RESID 36 (C): HA 4.694 4.694 5.098 -0.404 RESID 36 (C): CB 35.763 35.763 27.643 8.120 RESID 36 (C): H 8.476 8.476 8.449 0.027 RESID 37 (V): HA 3.984 3.984 4.225 -0.241 RESID 37 (V): CA 61.534 61.534 60.734 0.800 RESID 37 (V): H 9.182 9.182 8.891 0.291 RESID 38 (C): HA 5.440 5.440 4.600 0.840 RESID 38 (C): CA 52.075 52.075 59.145 -7.070 RESID 38 (C): CB 36.430 36.430 26.896 9.534 RESID 38 (C): H 8.620 8.620 8.940 -0.320 RESID 39 (R): HA 4.620 4.620 4.585 0.035 RESID 39 (R): CB 32.575 32.575 31.827 0.748 RESID 39 (R): H 8.525 8.525 8.827 -0.302 N HA C CA CB H RESID 3 (C): ----- 0.172 ----- ----- 14.937 -0.570 RESID 4 (D): ----- 0.034 ----- -0.688 -0.623 0.218 RESID 5 (L): ----- -0.414 ----- 1.747 1.296 -0.132 RESID 6 (L): ----- 0.183 ----- -1.599 -0.066 0.333 RESID 7 (S): ----- 0.035 ----- 0.310 0.480 -0.327 RESID 8 (G): ----- ----- ----- 0.609 ----- 0.984 RESID 9 (T): ----- 0.290 ----- -0.684 0.470 -0.151 RESID 10 (G): ----- ----- ----- 0.053 ----- -0.082 RESID 11 (V): ----- 0.453 ----- -1.964 0.659 -0.068 RESID 12 (K): ----- 0.082 ----- 1.002 2.208 0.152 RESID 13 (H): ----- 0.192 ----- ----- 0.821 -0.130 RESID 14 (S): ----- 0.284 ----- -0.853 0.943 -0.126 RESID 15 (A): ----- 0.241 ----- -0.482 0.224 0.717 RESID 16 (C): ----- 0.319 ----- -4.407 10.511 0.603 RESID 17 (A): ----- -0.425 ----- 1.170 -0.542 0.972 RESID 18 (A): ----- 0.162 ----- 0.148 -0.184 -0.045 RESID 19 (H): ----- -0.003 ----- -0.832 -1.366 -0.172 RESID 21 (L): ----- 0.116 ----- 0.018 0.064 0.275 RESID 22 (L): ----- 0.144 ----- 0.561 0.327 -0.435 RESID 23 (R): ----- -0.054 ----- -0.121 -0.420 ----- RESID 24 (G): ----- ----- ----- 0.115 ----- -0.390 RESID 25 (N): ----- 0.281 ----- 0.781 0.783 0.197 RESID 26 (R): ----- 0.126 ----- 0.143 1.267 -0.258 RESID 27 (G): ----- ----- ----- 0.308 ----- 0.207 RESID 28 (G): ----- ----- ----- 2.776 ----- 0.191 RESID 29 (Y): ----- -0.323 ----- ----- 0.144 0.686 RESID 30 (C): ----- -0.213 ----- -2.463 14.143 ----- RESID 31 (N): ----- -0.128 ----- ----- -1.304 -0.011 RESID 32 (G): ----- ----- ----- 0.375 ----- -0.149 RESID 33 (R): ----- 0.046 ----- -0.102 -0.071 0.128 RESID 34 (A): ----- -0.070 ----- 0.548 -0.966 0.486 RESID 35 (I): ----- -0.294 ----- -0.840 -0.879 0.120 RESID 36 (C): ----- -0.404 ----- ----- 8.120 0.027 RESID 37 (V): ----- -0.241 ----- 0.800 ----- 0.291 RESID 38 (C): ----- 0.840 ----- -7.070 9.534 -0.320 RESID 39 (R): ----- 0.035 ----- ----- 0.748 -0.302 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 43 Average Difference: -0.077 +/- 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: 1.835 ppm Count: 30 Average Difference: 0.355 +/- 1.831 ppm DATA CS_STAT_INFO CB RMS: 4.862 ppm Count: 30 Average Difference: -2.016 +/- 4.500 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 35 Average Difference: -0.096 +/- 0.385 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.818 4.818 4.900 -0.082 RESID 2 (T): CB 69.477 69.477 70.321 -0.844 RESID 2 (T): H 8.533 8.533 8.141 0.392 RESID 3 (C): HA 4.770 4.770 4.531 0.239 RESID 3 (C): CB 41.532 41.532 26.873 14.659 RESID 3 (C): H 8.336 8.336 8.729 -0.393 RESID 4 (D): HA 4.611 4.611 4.470 0.141 RESID 4 (D): CA 54.122 54.122 54.606 -0.484 RESID 4 (D): CB 41.608 41.608 42.174 -0.566 RESID 4 (D): H 8.225 8.225 7.737 0.488 RESID 5 (L): HA 4.296 4.296 4.617 -0.321 RESID 5 (L): CA 55.677 55.677 54.365 1.312 RESID 5 (L): CB 42.052 42.052 40.616 1.436 RESID 5 (L): H 8.383 8.383 8.513 -0.130 RESID 6 (L): HA 4.427 4.427 4.280 0.147 RESID 6 (L): CA 55.017 55.017 56.686 -1.669 RESID 6 (L): CB 42.108 42.108 42.350 -0.242 RESID 6 (L): H 8.297 8.297 7.454 0.843 RESID 7 (S): HA 4.455 4.455 4.483 -0.028 RESID 7 (S): CA 58.540 58.540 58.283 0.257 RESID 7 (S): CB 63.927 63.927 63.892 0.035 RESID 7 (S): H 8.176 8.176 8.483 -0.307 RESID 8 (G): CA 45.425 45.425 44.659 0.766 RESID 8 (G): H 8.489 8.489 7.403 1.086 RESID 9 (T): HA 4.362 4.362 4.101 0.261 RESID 9 (T): CA 62.238 62.238 62.848 -0.610 RESID 9 (T): CB 69.659 69.659 69.157 0.502 RESID 9 (T): H 8.212 8.212 8.437 -0.225 RESID 10 (G): CA 45.434 45.434 45.227 0.207 RESID 10 (G): H 8.517 8.517 8.574 -0.057 RESID 11 (V): HA 4.116 4.116 3.867 0.249 RESID 11 (V): CA 62.530 62.530 64.015 -1.485 RESID 11 (V): CB 32.478 32.478 31.892 0.586 RESID 11 (V): H 7.925 7.925 7.990 -0.065 RESID 12 (K): HA 4.269 4.269 4.270 -0.001 RESID 12 (K): CA 56.799 56.799 55.932 0.867 RESID 12 (K): CB 32.843 32.843 31.119 1.724 RESID 12 (K): H 8.354 8.354 8.003 0.351 RESID 13 (H): HA 4.781 4.781 4.520 0.261 RESID 13 (H): CB 30.453 30.453 29.772 0.681 RESID 13 (H): H 8.412 8.412 8.702 -0.290 RESID 14 (S): HA 4.444 4.444 4.168 0.276 RESID 14 (S): CA 59.475 59.475 60.226 -0.751 RESID 14 (S): CB 63.530 63.530 62.614 0.916 RESID 14 (S): H 8.260 8.260 8.390 -0.130 RESID 15 (A): HA 4.354 4.354 4.071 0.283 RESID 15 (A): CA 54.484 54.484 54.999 -0.515 RESID 15 (A): CB 18.247 18.247 17.990 0.257 RESID 15 (A): H 8.648 8.648 8.025 0.623 RESID 16 (C): HA 4.501 4.501 4.113 0.388 RESID 16 (C): CA 57.117 57.117 61.660 -4.543 RESID 16 (C): CB 35.801 35.801 25.326 10.475 RESID 16 (C): H 8.496 8.496 7.910 0.586 RESID 17 (A): HA 3.665 3.665 4.074 -0.409 RESID 17 (A): CA 56.211 56.211 55.062 1.149 RESID 17 (A): CB 17.760 17.760 18.306 -0.546 RESID 17 (A): H 8.445 8.445 7.497 0.948 RESID 18 (A): HA 4.082 4.082 4.026 0.056 RESID 18 (A): CA 55.222 55.222 55.012 0.210 RESID 18 (A): CB 18.143 18.143 18.206 -0.063 RESID 18 (A): H 8.037 8.037 8.067 -0.030 RESID 19 (H): HA 4.352 4.352 4.276 0.076 RESID 19 (H): CA 58.878 58.878 60.210 -1.332 RESID 19 (H): CB 28.542 28.542 29.854 -1.312 RESID 19 (H): H 8.124 8.124 8.283 -0.159 RESID 21 (L): HA 4.442 4.442 4.286 0.156 RESID 21 (L): CA 57.822 57.822 57.752 0.070 RESID 21 (L): CB 41.937 41.937 41.828 0.109 RESID 21 (L): H 8.597 8.597 8.160 0.437 RESID 22 (L): HA 4.179 4.179 4.013 0.166 RESID 22 (L): CA 57.281 57.281 56.965 0.316 RESID 22 (L): CB 41.854 41.854 41.522 0.332 RESID 22 (L): H 7.717 7.717 8.146 -0.429 RESID 23 (R): HA 4.385 4.385 4.319 0.066 RESID 23 (R): CA 55.301 55.301 55.769 -0.468 RESID 23 (R): CB 30.184 30.184 30.413 -0.229 RESID 24 (G): CA 45.456 45.456 45.171 0.285 RESID 24 (G): H 7.865 7.865 8.244 -0.379 RESID 25 (N): HA 5.202 5.202 4.962 0.240 RESID 25 (N): CA 52.809 52.809 52.427 0.382 RESID 25 (N): CB 40.436 40.436 39.660 0.777 RESID 25 (N): H 7.874 7.874 7.583 0.291 RESID 26 (R): HA 4.337 4.337 4.209 0.128 RESID 26 (R): CA 57.017 57.017 56.343 0.674 RESID 26 (R): CB 30.999 30.999 29.648 1.351 RESID 26 (R): H 8.356 8.356 8.816 -0.460 RESID 27 (G): CA 44.832 44.832 44.405 0.427 RESID 27 (G): H 7.764 7.764 7.530 0.234 RESID 28 (G): CA 47.060 47.060 44.426 2.634 RESID 28 (G): H 8.290 8.290 8.227 0.062 RESID 29 (Y): HA 4.788 4.788 5.102 -0.314 RESID 29 (Y): CB 40.637 40.637 40.571 0.066 RESID 29 (Y): H 8.835 8.835 8.151 0.684 RESID 30 (C): HA 5.108 5.108 5.449 -0.341 RESID 30 (C): CA 55.090 55.090 57.653 -2.563 RESID 30 (C): CB 42.702 42.702 28.124 14.578 RESID 31 (N): HA 4.920 4.920 4.913 0.007 RESID 31 (N): CB 38.657 38.657 39.712 -1.055 RESID 31 (N): H 8.859 8.859 8.896 -0.037 RESID 32 (G): CA 46.420 46.420 46.006 0.414 RESID 32 (G): H 8.638 8.638 8.805 -0.167 RESID 33 (R): HA 4.461 4.461 4.439 0.022 RESID 33 (R): CA 54.995 54.995 55.125 -0.130 RESID 33 (R): CB 29.833 29.833 29.933 -0.101 RESID 33 (R): H 7.714 7.714 7.594 0.120 RESID 34 (A): HA 3.809 3.809 3.986 -0.177 RESID 34 (A): CA 53.351 53.351 52.875 0.476 RESID 34 (A): CB 16.450 16.450 17.505 -1.055 RESID 34 (A): H 8.306 8.306 7.919 0.387 RESID 35 (I): HA 4.135 4.135 4.468 -0.333 RESID 35 (I): CA 59.171 59.171 60.020 -0.849 RESID 35 (I): CB 38.867 38.867 39.851 -0.984 RESID 35 (I): H 7.512 7.512 7.448 0.064 RESID 36 (C): HA 4.694 4.694 5.158 -0.464 RESID 36 (C): CB 35.763 35.763 27.587 8.176 RESID 36 (C): H 8.476 8.476 8.480 -0.004 RESID 37 (V): HA 3.984 3.984 4.222 -0.238 RESID 37 (V): CA 61.534 61.534 60.692 0.842 RESID 37 (V): H 9.182 9.182 8.862 0.320 RESID 38 (C): HA 5.440 5.440 4.557 0.883 RESID 38 (C): CA 52.075 52.075 59.200 -7.125 RESID 38 (C): CB 36.430 36.430 26.851 9.579 RESID 38 (C): H 8.620 8.620 8.939 -0.319 RESID 39 (R): HA 4.620 4.620 4.567 0.053 RESID 39 (R): CB 32.575 32.575 31.724 0.851 RESID 39 (R): H 8.525 8.525 8.793 -0.268 N HA C CA CB H RESID 3 (C): ----- 0.239 ----- ----- 14.659 -0.393 RESID 4 (D): ----- 0.141 ----- -0.484 -0.566 0.488 RESID 5 (L): ----- -0.321 ----- 1.312 1.436 -0.130 RESID 6 (L): ----- 0.147 ----- -1.669 -0.242 0.843 RESID 7 (S): ----- -0.028 ----- 0.257 0.035 -0.307 RESID 8 (G): ----- ----- ----- 0.766 ----- 1.086 RESID 9 (T): ----- 0.261 ----- -0.610 0.502 -0.225 RESID 10 (G): ----- ----- ----- 0.207 ----- -0.057 RESID 11 (V): ----- 0.249 ----- -1.485 0.586 -0.065 RESID 12 (K): ----- -0.001 ----- 0.867 1.724 0.351 RESID 13 (H): ----- 0.261 ----- ----- 0.681 -0.290 RESID 14 (S): ----- 0.276 ----- -0.751 0.916 -0.130 RESID 15 (A): ----- 0.283 ----- -0.515 0.257 0.623 RESID 16 (C): ----- 0.388 ----- -4.543 10.475 0.586 RESID 17 (A): ----- -0.409 ----- 1.149 -0.546 0.948 RESID 18 (A): ----- 0.056 ----- 0.210 -0.063 -0.030 RESID 19 (H): ----- 0.076 ----- -1.332 -1.312 -0.159 RESID 21 (L): ----- 0.156 ----- 0.070 0.109 0.437 RESID 22 (L): ----- 0.166 ----- 0.316 0.332 -0.429 RESID 23 (R): ----- 0.066 ----- -0.468 -0.229 ----- RESID 24 (G): ----- ----- ----- 0.285 ----- -0.379 RESID 25 (N): ----- 0.240 ----- 0.382 0.777 0.291 RESID 26 (R): ----- 0.128 ----- 0.674 1.351 -0.460 RESID 27 (G): ----- ----- ----- 0.427 ----- 0.234 RESID 28 (G): ----- ----- ----- 2.634 ----- 0.062 RESID 29 (Y): ----- -0.314 ----- ----- 0.066 0.684 RESID 30 (C): ----- -0.341 ----- -2.563 14.578 ----- RESID 31 (N): ----- 0.007 ----- ----- -1.055 -0.037 RESID 32 (G): ----- ----- ----- 0.414 ----- -0.167 RESID 33 (R): ----- 0.022 ----- -0.130 -0.101 0.120 RESID 34 (A): ----- -0.177 ----- 0.476 -1.055 0.387 RESID 35 (I): ----- -0.333 ----- -0.849 -0.984 0.064 RESID 36 (C): ----- -0.464 ----- ----- 8.176 -0.004 RESID 37 (V): ----- -0.238 ----- 0.842 ----- 0.320 RESID 38 (C): ----- 0.883 ----- -7.125 9.579 -0.319 RESID 39 (R): ----- 0.053 ----- ----- 0.851 -0.268 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 43 Average Difference: -0.075 +/- 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: 1.832 ppm Count: 30 Average Difference: 0.375 +/- 1.824 ppm DATA CS_STAT_INFO CB RMS: 4.873 ppm Count: 30 Average Difference: -2.003 +/- 4.518 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 35 Average Difference: -0.116 +/- 0.414 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.818 4.818 4.816 0.002 RESID 2 (T): CB 69.477 69.477 70.398 -0.921 RESID 2 (T): H 8.533 8.533 8.110 0.423 RESID 3 (C): HA 4.770 4.770 4.749 0.021 RESID 3 (C): CB 41.532 41.532 26.861 14.671 RESID 3 (C): H 8.336 8.336 8.987 -0.651 RESID 4 (D): HA 4.611 4.611 4.646 -0.035 RESID 4 (D): CA 54.122 54.122 55.693 -1.571 RESID 4 (D): CB 41.608 41.608 42.062 -0.454 RESID 4 (D): H 8.225 8.225 7.921 0.304 RESID 5 (L): HA 4.296 4.296 4.752 -0.456 RESID 5 (L): CA 55.677 55.677 54.033 1.644 RESID 5 (L): CB 42.052 42.052 41.481 0.571 RESID 5 (L): H 8.383 8.383 8.295 0.088 RESID 6 (L): HA 4.427 4.427 4.151 0.276 RESID 6 (L): CA 55.017 55.017 56.831 -1.814 RESID 6 (L): CB 42.108 42.108 41.872 0.236 RESID 6 (L): H 8.297 8.297 7.911 0.386 RESID 7 (S): HA 4.455 4.455 4.481 -0.026 RESID 7 (S): CA 58.540 58.540 58.290 0.250 RESID 7 (S): CB 63.927 63.927 63.165 0.762 RESID 7 (S): H 8.176 8.176 8.363 -0.187 RESID 8 (G): CA 45.425 45.425 44.814 0.611 RESID 8 (G): H 8.489 8.489 7.543 0.946 RESID 9 (T): HA 4.362 4.362 4.056 0.306 RESID 9 (T): CA 62.238 62.238 62.972 -0.734 RESID 9 (T): CB 69.659 69.659 69.245 0.414 RESID 9 (T): H 8.212 8.212 8.310 -0.098 RESID 10 (G): CA 45.434 45.434 45.308 0.126 RESID 10 (G): H 8.517 8.517 8.545 -0.028 RESID 11 (V): HA 4.116 4.116 3.560 0.556 RESID 11 (V): CA 62.530 62.530 64.433 -1.903 RESID 11 (V): CB 32.478 32.478 31.777 0.701 RESID 11 (V): H 7.925 7.925 7.887 0.038 RESID 12 (K): HA 4.269 4.269 4.246 0.023 RESID 12 (K): CA 56.799 56.799 55.998 0.801 RESID 12 (K): CB 32.843 32.843 31.240 1.603 RESID 12 (K): H 8.354 8.354 7.993 0.361 RESID 13 (H): HA 4.781 4.781 4.422 0.359 RESID 13 (H): CB 30.453 30.453 29.475 0.978 RESID 13 (H): H 8.412 8.412 8.699 -0.287 RESID 14 (S): HA 4.444 4.444 4.168 0.276 RESID 14 (S): CA 59.475 59.475 60.420 -0.945 RESID 14 (S): CB 63.530 63.530 62.548 0.982 RESID 14 (S): H 8.260 8.260 8.370 -0.110 RESID 15 (A): HA 4.354 4.354 4.090 0.264 RESID 15 (A): CA 54.484 54.484 54.956 -0.472 RESID 15 (A): CB 18.247 18.247 18.022 0.225 RESID 15 (A): H 8.648 8.648 8.072 0.576 RESID 16 (C): HA 4.501 4.501 4.199 0.302 RESID 16 (C): CA 57.117 57.117 61.511 -4.394 RESID 16 (C): CB 35.801 35.801 25.313 10.488 RESID 16 (C): H 8.496 8.496 7.928 0.568 RESID 17 (A): HA 3.665 3.665 4.093 -0.428 RESID 17 (A): CA 56.211 56.211 55.061 1.150 RESID 17 (A): CB 17.760 17.760 18.303 -0.543 RESID 17 (A): H 8.445 8.445 7.484 0.961 RESID 18 (A): HA 4.082 4.082 3.918 0.164 RESID 18 (A): CA 55.222 55.222 55.091 0.131 RESID 18 (A): CB 18.143 18.143 18.331 -0.188 RESID 18 (A): H 8.037 8.037 8.084 -0.047 RESID 19 (H): HA 4.352 4.352 4.335 0.017 RESID 19 (H): CA 58.878 58.878 59.687 -0.809 RESID 19 (H): CB 28.542 28.542 29.912 -1.370 RESID 19 (H): H 8.124 8.124 8.221 -0.097 RESID 21 (L): HA 4.442 4.442 4.318 0.124 RESID 21 (L): CA 57.822 57.822 57.804 0.018 RESID 21 (L): CB 41.937 41.937 41.869 0.068 RESID 21 (L): H 8.597 8.597 8.302 0.295 RESID 22 (L): HA 4.179 4.179 4.036 0.143 RESID 22 (L): CA 57.281 57.281 56.702 0.579 RESID 22 (L): CB 41.854 41.854 41.500 0.354 RESID 22 (L): H 7.717 7.717 8.115 -0.398 RESID 23 (R): HA 4.385 4.385 4.434 -0.049 RESID 23 (R): CA 55.301 55.301 55.454 -0.153 RESID 23 (R): CB 30.184 30.184 30.603 -0.419 RESID 24 (G): CA 45.456 45.456 45.336 0.120 RESID 24 (G): H 7.865 7.865 8.258 -0.393 RESID 25 (N): HA 5.202 5.202 4.913 0.289 RESID 25 (N): CA 52.809 52.809 52.062 0.747 RESID 25 (N): CB 40.436 40.436 39.654 0.782 RESID 25 (N): H 7.874 7.874 7.649 0.225 RESID 26 (R): HA 4.337 4.337 4.215 0.122 RESID 26 (R): CA 57.017 57.017 56.850 0.167 RESID 26 (R): CB 30.999 30.999 29.696 1.303 RESID 26 (R): H 8.356 8.356 8.617 -0.261 RESID 27 (G): CA 44.832 44.832 44.525 0.307 RESID 27 (G): H 7.764 7.764 7.550 0.214 RESID 28 (G): CA 47.060 47.060 44.178 2.882 RESID 28 (G): H 8.290 8.290 8.093 0.197 RESID 29 (Y): HA 4.788 4.788 5.114 -0.326 RESID 29 (Y): CB 40.637 40.637 40.511 0.126 RESID 29 (Y): H 8.835 8.835 8.244 0.591 RESID 30 (C): HA 5.108 5.108 5.381 -0.273 RESID 30 (C): CA 55.090 55.090 57.640 -2.550 RESID 30 (C): CB 42.702 42.702 28.375 14.327 RESID 31 (N): HA 4.920 4.920 4.902 0.018 RESID 31 (N): CB 38.657 38.657 39.628 -0.971 RESID 31 (N): H 8.859 8.859 8.893 -0.034 RESID 32 (G): CA 46.420 46.420 45.984 0.436 RESID 32 (G): H 8.638 8.638 8.778 -0.140 RESID 33 (R): HA 4.461 4.461 4.412 0.049 RESID 33 (R): CA 54.995 54.995 55.101 -0.106 RESID 33 (R): CB 29.833 29.833 29.905 -0.072 RESID 33 (R): H 7.714 7.714 7.558 0.156 RESID 34 (A): HA 3.809 3.809 3.918 -0.109 RESID 34 (A): CA 53.351 53.351 52.834 0.517 RESID 34 (A): CB 16.450 16.450 17.504 -1.054 RESID 34 (A): H 8.306 8.306 7.836 0.470 RESID 35 (I): HA 4.135 4.135 4.387 -0.252 RESID 35 (I): CA 59.171 59.171 60.026 -0.855 RESID 35 (I): CB 38.867 38.867 39.975 -1.108 RESID 35 (I): H 7.512 7.512 7.401 0.111 RESID 36 (C): HA 4.694 4.694 5.122 -0.428 RESID 36 (C): CB 35.763 35.763 27.721 8.042 RESID 36 (C): H 8.476 8.476 8.455 0.021 RESID 37 (V): HA 3.984 3.984 4.232 -0.248 RESID 37 (V): CA 61.534 61.534 60.722 0.812 RESID 37 (V): H 9.182 9.182 8.904 0.278 RESID 38 (C): HA 5.440 5.440 4.613 0.827 RESID 38 (C): CA 52.075 52.075 59.119 -7.044 RESID 38 (C): CB 36.430 36.430 26.940 9.490 RESID 38 (C): H 8.620 8.620 8.946 -0.326 RESID 39 (R): HA 4.620 4.620 4.580 0.040 RESID 39 (R): CB 32.575 32.575 31.758 0.817 RESID 39 (R): H 8.525 8.525 8.832 -0.307 N HA C CA CB H RESID 3 (C): ----- 0.021 ----- ----- 14.671 -0.651 RESID 4 (D): ----- -0.035 ----- -1.571 -0.454 0.304 RESID 5 (L): ----- -0.456 ----- 1.644 0.571 0.088 RESID 6 (L): ----- 0.276 ----- -1.814 0.236 0.386 RESID 7 (S): ----- -0.026 ----- 0.250 0.762 -0.187 RESID 8 (G): ----- ----- ----- 0.611 ----- 0.946 RESID 9 (T): ----- 0.306 ----- -0.734 0.414 -0.098 RESID 10 (G): ----- ----- ----- 0.126 ----- -0.028 RESID 11 (V): ----- 0.556 ----- -1.903 0.701 0.038 RESID 12 (K): ----- 0.023 ----- 0.801 1.603 0.361 RESID 13 (H): ----- 0.359 ----- ----- 0.978 -0.287 RESID 14 (S): ----- 0.276 ----- -0.945 0.982 -0.110 RESID 15 (A): ----- 0.264 ----- -0.472 0.225 0.576 RESID 16 (C): ----- 0.302 ----- -4.394 10.488 0.568 RESID 17 (A): ----- -0.428 ----- 1.150 -0.543 0.961 RESID 18 (A): ----- 0.164 ----- 0.131 -0.188 -0.047 RESID 19 (H): ----- 0.017 ----- -0.809 -1.370 -0.097 RESID 21 (L): ----- 0.124 ----- 0.018 0.068 0.295 RESID 22 (L): ----- 0.143 ----- 0.579 0.354 -0.398 RESID 23 (R): ----- -0.049 ----- -0.153 -0.419 ----- RESID 24 (G): ----- ----- ----- 0.120 ----- -0.393 RESID 25 (N): ----- 0.289 ----- 0.747 0.782 0.225 RESID 26 (R): ----- 0.122 ----- 0.167 1.303 -0.261 RESID 27 (G): ----- ----- ----- 0.307 ----- 0.214 RESID 28 (G): ----- ----- ----- 2.882 ----- 0.197 RESID 29 (Y): ----- -0.326 ----- ----- 0.126 0.591 RESID 30 (C): ----- -0.273 ----- -2.550 14.327 ----- RESID 31 (N): ----- 0.018 ----- ----- -0.971 -0.034 RESID 32 (G): ----- ----- ----- 0.436 ----- -0.140 RESID 33 (R): ----- 0.049 ----- -0.106 -0.072 0.156 RESID 34 (A): ----- -0.109 ----- 0.517 -1.054 0.470 RESID 35 (I): ----- -0.252 ----- -0.855 -1.108 0.111 RESID 36 (C): ----- -0.428 ----- ----- 8.042 0.021 RESID 37 (V): ----- -0.248 ----- 0.812 ----- 0.278 RESID 38 (C): ----- 0.827 ----- -7.044 9.490 -0.326 RESID 39 (R): ----- 0.040 ----- ----- 0.817 -0.307 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 43 Average Difference: -0.080 +/- 0.314 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: 1.857 ppm Count: 30 Average Difference: 0.402 +/- 1.844 ppm DATA CS_STAT_INFO CB RMS: 4.835 ppm Count: 30 Average Difference: -1.995 +/- 4.479 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 35 Average Difference: -0.110 +/- 0.372 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.818 4.818 4.905 -0.087 RESID 2 (T): CB 69.477 69.477 70.341 -0.864 RESID 2 (T): H 8.533 8.533 8.147 0.386 RESID 3 (C): HA 4.770 4.770 4.538 0.232 RESID 3 (C): CB 41.532 41.532 26.762 14.770 RESID 3 (C): H 8.336 8.336 8.729 -0.393 RESID 4 (D): HA 4.611 4.611 4.475 0.136 RESID 4 (D): CA 54.122 54.122 54.720 -0.598 RESID 4 (D): CB 41.608 41.608 42.179 -0.571 RESID 4 (D): H 8.225 8.225 7.727 0.498 RESID 5 (L): HA 4.296 4.296 4.705 -0.409 RESID 5 (L): CA 55.677 55.677 54.182 1.495 RESID 5 (L): CB 42.052 42.052 41.432 0.620 RESID 5 (L): H 8.383 8.383 8.297 0.086 RESID 6 (L): HA 4.427 4.427 4.223 0.204 RESID 6 (L): CA 55.017 55.017 56.478 -1.461 RESID 6 (L): CB 42.108 42.108 42.190 -0.082 RESID 6 (L): H 8.297 8.297 7.850 0.447 RESID 7 (S): HA 4.455 4.455 4.422 0.033 RESID 7 (S): CA 58.540 58.540 58.132 0.408 RESID 7 (S): CB 63.927 63.927 63.593 0.334 RESID 7 (S): H 8.176 8.176 8.548 -0.372 RESID 8 (G): CA 45.425 45.425 44.566 0.859 RESID 8 (G): H 8.489 8.489 7.480 1.009 RESID 9 (T): HA 4.362 4.362 4.139 0.223 RESID 9 (T): CA 62.238 62.238 62.847 -0.609 RESID 9 (T): CB 69.659 69.659 69.282 0.377 RESID 9 (T): H 8.212 8.212 8.369 -0.157 RESID 10 (G): CA 45.434 45.434 45.224 0.210 RESID 10 (G): H 8.517 8.517 8.569 -0.052 RESID 11 (V): HA 4.116 4.116 3.835 0.281 RESID 11 (V): CA 62.530 62.530 64.111 -1.581 RESID 11 (V): CB 32.478 32.478 31.881 0.597 RESID 11 (V): H 7.925 7.925 7.991 -0.066 RESID 12 (K): HA 4.269 4.269 4.275 -0.006 RESID 12 (K): CA 56.799 56.799 55.927 0.872 RESID 12 (K): CB 32.843 32.843 31.302 1.541 RESID 12 (K): H 8.354 8.354 7.990 0.364 RESID 13 (H): HA 4.781 4.781 4.392 0.389 RESID 13 (H): CB 30.453 30.453 29.799 0.653 RESID 13 (H): H 8.412 8.412 8.823 -0.411 RESID 14 (S): HA 4.444 4.444 4.168 0.276 RESID 14 (S): CA 59.475 59.475 60.220 -0.745 RESID 14 (S): CB 63.530 63.530 62.612 0.918 RESID 14 (S): H 8.260 8.260 8.386 -0.126 RESID 15 (A): HA 4.354 4.354 4.073 0.281 RESID 15 (A): CA 54.484 54.484 55.029 -0.545 RESID 15 (A): CB 18.247 18.247 17.989 0.258 RESID 15 (A): H 8.648 8.648 8.066 0.582 RESID 16 (C): HA 4.501 4.501 4.099 0.402 RESID 16 (C): CA 57.117 57.117 62.069 -4.952 RESID 16 (C): CB 35.801 35.801 25.474 10.327 RESID 16 (C): H 8.496 8.496 7.825 0.671 RESID 17 (A): HA 3.665 3.665 4.032 -0.367 RESID 17 (A): CA 56.211 56.211 55.041 1.170 RESID 17 (A): CB 17.760 17.760 18.261 -0.501 RESID 17 (A): H 8.445 8.445 8.118 0.327 RESID 18 (A): HA 4.082 4.082 3.922 0.160 RESID 18 (A): CA 55.222 55.222 55.076 0.146 RESID 18 (A): CB 18.143 18.143 18.347 -0.204 RESID 18 (A): H 8.037 8.037 8.191 -0.154 RESID 19 (H): HA 4.352 4.352 4.282 0.070 RESID 19 (H): CA 58.878 58.878 60.157 -1.278 RESID 19 (H): CB 28.542 28.542 29.836 -1.294 RESID 19 (H): H 8.124 8.124 8.268 -0.144 RESID 21 (L): HA 4.442 4.442 4.295 0.147 RESID 21 (L): CA 57.822 57.822 57.743 0.079 RESID 21 (L): CB 41.937 41.937 41.831 0.106 RESID 21 (L): H 8.597 8.597 8.142 0.455 RESID 22 (L): HA 4.179 4.179 4.012 0.167 RESID 22 (L): CA 57.281 57.281 56.964 0.317 RESID 22 (L): CB 41.854 41.854 41.521 0.333 RESID 22 (L): H 7.717 7.717 8.133 -0.416 RESID 23 (R): HA 4.385 4.385 4.325 0.060 RESID 23 (R): CA 55.301 55.301 55.749 -0.448 RESID 23 (R): CB 30.184 30.184 30.413 -0.229 RESID 24 (G): CA 45.456 45.456 45.200 0.256 RESID 24 (G): H 7.865 7.865 8.253 -0.388 RESID 25 (N): HA 5.202 5.202 4.928 0.274 RESID 25 (N): CA 52.809 52.809 52.430 0.379 RESID 25 (N): CB 40.436 40.436 39.576 0.860 RESID 25 (N): H 7.874 7.874 7.573 0.301 RESID 26 (R): HA 4.337 4.337 4.199 0.138 RESID 26 (R): CA 57.017 57.017 56.764 0.253 RESID 26 (R): CB 30.999 30.999 29.877 1.123 RESID 26 (R): H 8.356 8.356 8.795 -0.439 RESID 27 (G): CA 44.832 44.832 44.480 0.352 RESID 27 (G): H 7.764 7.764 7.510 0.254 RESID 28 (G): CA 47.060 47.060 43.889 3.171 RESID 28 (G): H 8.290 8.290 8.107 0.183 RESID 29 (Y): HA 4.788 4.788 5.121 -0.333 RESID 29 (Y): CB 40.637 40.637 40.488 0.149 RESID 29 (Y): H 8.835 8.835 8.244 0.591 RESID 30 (C): HA 5.108 5.108 5.461 -0.353 RESID 30 (C): CA 55.090 55.090 57.607 -2.517 RESID 30 (C): CB 42.702 42.702 28.249 14.453 RESID 31 (N): HA 4.920 4.920 4.902 0.018 RESID 31 (N): CB 38.657 38.657 39.689 -1.032 RESID 31 (N): H 8.859 8.859 8.894 -0.035 RESID 32 (G): CA 46.420 46.420 46.010 0.410 RESID 32 (G): H 8.638 8.638 8.805 -0.167 RESID 33 (R): HA 4.461 4.461 4.441 0.020 RESID 33 (R): CA 54.995 54.995 55.123 -0.128 RESID 33 (R): CB 29.833 29.833 29.930 -0.097 RESID 33 (R): H 7.714 7.714 7.587 0.127 RESID 34 (A): HA 3.809 3.809 3.973 -0.164 RESID 34 (A): CA 53.351 53.351 52.858 0.493 RESID 34 (A): CB 16.450 16.450 17.490 -1.040 RESID 34 (A): H 8.306 8.306 7.921 0.385 RESID 35 (I): HA 4.135 4.135 4.471 -0.336 RESID 35 (I): CA 59.171 59.171 60.027 -0.856 RESID 35 (I): CB 38.867 38.867 39.849 -0.982 RESID 35 (I): H 7.512 7.512 7.449 0.063 RESID 36 (C): HA 4.694 4.694 5.159 -0.465 RESID 36 (C): CB 35.763 35.763 27.611 8.152 RESID 36 (C): H 8.476 8.476 8.469 0.007 RESID 37 (V): HA 3.984 3.984 4.224 -0.240 RESID 37 (V): CA 61.534 61.534 60.681 0.853 RESID 37 (V): H 9.182 9.182 8.839 0.343 RESID 38 (C): HA 5.440 5.440 4.570 0.870 RESID 38 (C): CA 52.075 52.075 59.213 -7.138 RESID 38 (C): CB 36.430 36.430 26.871 9.559 RESID 38 (C): H 8.620 8.620 8.935 -0.315 RESID 39 (R): HA 4.620 4.620 4.597 0.023 RESID 39 (R): CB 32.575 32.575 31.812 0.763 RESID 39 (R): H 8.525 8.525 8.810 -0.285 N HA C CA CB H RESID 3 (C): ----- 0.232 ----- ----- 14.770 -0.393 RESID 4 (D): ----- 0.136 ----- -0.598 -0.571 0.498 RESID 5 (L): ----- -0.409 ----- 1.495 0.620 0.086 RESID 6 (L): ----- 0.204 ----- -1.461 -0.082 0.447 RESID 7 (S): ----- 0.033 ----- 0.408 0.334 -0.372 RESID 8 (G): ----- ----- ----- 0.859 ----- 1.009 RESID 9 (T): ----- 0.223 ----- -0.609 0.377 -0.157 RESID 10 (G): ----- ----- ----- 0.210 ----- -0.052 RESID 11 (V): ----- 0.281 ----- -1.581 0.597 -0.066 RESID 12 (K): ----- -0.006 ----- 0.872 1.541 0.364 RESID 13 (H): ----- 0.389 ----- ----- 0.653 -0.411 RESID 14 (S): ----- 0.276 ----- -0.745 0.918 -0.126 RESID 15 (A): ----- 0.281 ----- -0.545 0.258 0.582 RESID 16 (C): ----- 0.402 ----- -4.952 10.327 0.671 RESID 17 (A): ----- -0.367 ----- 1.170 -0.501 0.327 RESID 18 (A): ----- 0.160 ----- 0.146 -0.204 -0.154 RESID 19 (H): ----- 0.070 ----- -1.278 -1.294 -0.144 RESID 21 (L): ----- 0.147 ----- 0.079 0.106 0.455 RESID 22 (L): ----- 0.167 ----- 0.317 0.333 -0.416 RESID 23 (R): ----- 0.060 ----- -0.448 -0.229 ----- RESID 24 (G): ----- ----- ----- 0.256 ----- -0.388 RESID 25 (N): ----- 0.274 ----- 0.379 0.860 0.301 RESID 26 (R): ----- 0.138 ----- 0.253 1.123 -0.439 RESID 27 (G): ----- ----- ----- 0.352 ----- 0.254 RESID 28 (G): ----- ----- ----- 3.171 ----- 0.183 RESID 29 (Y): ----- -0.333 ----- ----- 0.149 0.591 RESID 30 (C): ----- -0.353 ----- -2.517 14.453 ----- RESID 31 (N): ----- 0.018 ----- ----- -1.032 -0.035 RESID 32 (G): ----- ----- ----- 0.410 ----- -0.167 RESID 33 (R): ----- 0.020 ----- -0.128 -0.097 0.127 RESID 34 (A): ----- -0.164 ----- 0.493 -1.040 0.385 RESID 35 (I): ----- -0.336 ----- -0.856 -0.982 0.063 RESID 36 (C): ----- -0.465 ----- ----- 8.152 0.007 RESID 37 (V): ----- -0.240 ----- 0.853 ----- 0.343 RESID 38 (C): ----- 0.870 ----- -7.138 9.559 -0.315 RESID 39 (R): ----- 0.023 ----- ----- 0.763 -0.285 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 43 Average Difference: -0.076 +/- 0.309 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: 1.894 ppm Count: 30 Average Difference: 0.371 +/- 1.889 ppm DATA CS_STAT_INFO CB RMS: 4.848 ppm Count: 30 Average Difference: -1.967 +/- 4.507 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 35 Average Difference: -0.090 +/- 0.371 ppm