For BMRB entry 18536: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.196 8.196 8.208 -0.012 RESID 3 (E): HA 4.519 4.519 4.839 -0.320 RESID 3 (E): H 7.892 7.892 7.844 0.048 RESID 4 (T): HA 4.597 4.597 4.634 -0.037 RESID 4 (T): H 8.143 8.143 8.268 -0.125 RESID 5 (C): HA 4.752 4.752 4.958 -0.206 RESID 5 (C): H 8.564 8.564 8.501 0.063 RESID 6 (V): HA 3.962 3.962 3.524 0.438 RESID 6 (V): H 8.369 8.369 7.645 0.724 RESID 7 (G): H 8.803 8.803 8.275 0.528 RESID 8 (G): H 8.267 8.267 8.143 0.124 RESID 9 (T): HA 4.624 4.624 4.520 0.104 RESID 9 (T): H 7.680 7.680 7.763 -0.083 RESID 10 (C): HA 4.745 4.745 4.660 0.085 RESID 10 (C): H 8.068 8.068 8.689 -0.621 RESID 11 (N): HA 4.590 4.590 4.729 -0.139 RESID 11 (N): H 8.739 8.739 8.649 0.090 RESID 12 (T): HA 4.531 4.531 4.792 -0.261 RESID 12 (T): H 7.972 7.972 7.852 0.120 RESID 13 (P): HA 4.226 4.226 4.316 -0.090 RESID 14 (G): H 8.579 8.579 8.458 0.121 RESID 15 (C): HA 4.911 4.911 4.626 0.285 RESID 15 (C): H 7.677 7.677 7.802 -0.125 RESID 16 (T): HA 4.464 4.464 4.741 -0.277 RESID 16 (T): H 9.017 9.017 8.450 0.567 RESID 17 (C): HA 4.588 4.588 4.506 0.082 RESID 17 (C): H 9.050 9.050 8.847 0.203 RESID 18 (S): HA 4.661 4.661 4.811 -0.150 RESID 18 (S): H 8.938 8.938 8.594 0.344 RESID 19 (W): HA 4.107 4.107 4.633 -0.526 RESID 19 (W): H 8.380 8.380 7.727 0.653 RESID 20 (P): HA 3.366 3.366 2.737 0.629 RESID 21 (V): HA 4.236 4.236 4.097 0.139 RESID 21 (V): H 8.226 8.226 7.376 0.850 RESID 22 (C): HA 4.987 4.987 4.797 0.190 RESID 22 (C): H 7.975 7.975 8.218 -0.243 RESID 23 (G): H 8.748 8.748 8.908 -0.160 RESID 24 (H): HA 4.771 4.771 5.169 -0.398 RESID 24 (H): H 8.346 8.346 8.013 0.333 RESID 25 (F): HA 4.461 4.461 4.698 -0.237 RESID 25 (F): H 8.411 8.411 8.830 -0.419 RESID 26 (R): HA 3.879 3.879 4.023 -0.144 RESID 26 (R): H 8.274 8.274 8.320 -0.046 RESID 27 (W): HA 4.677 4.677 4.634 0.043 RESID 27 (W): H 7.699 7.699 7.583 0.116 RESID 28 (G): H 7.922 7.922 8.742 -0.820 N HA C CA CB H RESID 3 (E): ----- -0.320 ----- ----- ----- 0.048 RESID 4 (T): ----- -0.037 ----- ----- ----- -0.125 RESID 5 (C): ----- -0.206 ----- ----- ----- 0.063 RESID 6 (V): ----- 0.438 ----- ----- ----- 0.724 RESID 7 (G): ----- ----- ----- ----- ----- 0.528 RESID 8 (G): ----- ----- ----- ----- ----- 0.124 RESID 9 (T): ----- 0.104 ----- ----- ----- -0.083 RESID 10 (C): ----- 0.085 ----- ----- ----- -0.621 RESID 11 (N): ----- -0.139 ----- ----- ----- 0.090 RESID 12 (T): ----- -0.261 ----- ----- ----- 0.120 RESID 13 (P): ----- -0.090 ----- ----- ----- ----- RESID 14 (G): ----- ----- ----- ----- ----- 0.121 RESID 15 (C): ----- 0.285 ----- ----- ----- -0.125 RESID 16 (T): ----- -0.277 ----- ----- ----- 0.567 RESID 17 (C): ----- 0.082 ----- ----- ----- 0.203 RESID 18 (S): ----- -0.150 ----- ----- ----- 0.344 RESID 19 (W): ----- -0.526 ----- ----- ----- 0.653 RESID 20 (P): ----- 0.629 ----- ----- ----- ----- RESID 21 (V): ----- 0.139 ----- ----- ----- 0.850 RESID 22 (C): ----- 0.190 ----- ----- ----- -0.243 RESID 23 (G): ----- ----- ----- ----- ----- -0.160 RESID 24 (H): ----- -0.398 ----- ----- ----- 0.333 RESID 25 (F): ----- -0.237 ----- ----- ----- -0.419 RESID 26 (R): ----- -0.144 ----- ----- ----- -0.046 RESID 27 (W): ----- 0.043 ----- ----- ----- 0.116 RESID 28 (G): ----- ----- ----- ----- ----- -0.820 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 33 Average Difference: -0.024 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 25 Average Difference: -0.089 +/- 0.397 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.196 8.196 8.406 -0.210 RESID 3 (E): HA 4.519 4.519 4.697 -0.178 RESID 3 (E): H 7.892 7.892 7.980 -0.088 RESID 4 (T): HA 4.597 4.597 4.489 0.108 RESID 4 (T): H 8.143 8.143 8.252 -0.109 RESID 5 (C): HA 4.752 4.752 4.744 0.008 RESID 5 (C): H 8.564 8.564 8.875 -0.311 RESID 6 (V): HA 3.962 3.962 3.468 0.494 RESID 6 (V): H 8.369 8.369 8.106 0.263 RESID 7 (G): H 8.803 8.803 8.291 0.512 RESID 8 (G): H 8.267 8.267 7.866 0.401 RESID 9 (T): HA 4.624 4.624 4.507 0.117 RESID 9 (T): H 7.680 7.680 8.047 -0.367 RESID 10 (C): HA 4.745 4.745 4.890 -0.145 RESID 10 (C): H 8.068 8.068 8.140 -0.072 RESID 11 (N): HA 4.590 4.590 4.870 -0.280 RESID 11 (N): H 8.739 8.739 8.246 0.493 RESID 12 (T): HA 4.531 4.531 4.793 -0.262 RESID 12 (T): H 7.972 7.972 8.230 -0.258 RESID 13 (P): HA 4.226 4.226 4.379 -0.153 RESID 14 (G): H 8.579 8.579 8.484 0.095 RESID 15 (C): HA 4.911 4.911 4.821 0.090 RESID 15 (C): H 7.677 7.677 7.845 -0.168 RESID 16 (T): HA 4.464 4.464 4.602 -0.138 RESID 16 (T): H 9.017 9.017 8.000 1.018 RESID 17 (C): HA 4.588 4.588 4.720 -0.132 RESID 17 (C): H 9.050 9.050 8.226 0.824 RESID 18 (S): HA 4.661 4.661 4.841 -0.180 RESID 18 (S): H 8.938 8.938 8.640 0.298 RESID 19 (W): HA 4.107 4.107 4.530 -0.423 RESID 19 (W): H 8.380 8.380 7.828 0.552 RESID 20 (P): HA 3.366 3.366 2.780 0.586 RESID 21 (V): HA 4.236 4.236 3.808 0.428 RESID 21 (V): H 8.226 8.226 7.459 0.767 RESID 22 (C): HA 4.987 4.987 4.653 0.334 RESID 22 (C): H 7.975 7.975 8.094 -0.119 RESID 23 (G): H 8.748 8.748 8.731 0.017 RESID 24 (H): HA 4.771 4.771 4.972 -0.201 RESID 24 (H): H 8.346 8.346 8.129 0.217 RESID 25 (F): HA 4.461 4.461 4.644 -0.183 RESID 25 (F): H 8.411 8.411 8.809 -0.398 RESID 26 (R): HA 3.879 3.879 3.944 -0.065 RESID 26 (R): H 8.274 8.274 8.319 -0.045 RESID 27 (W): HA 4.677 4.677 4.563 0.114 RESID 27 (W): H 7.699 7.699 7.537 0.162 RESID 28 (G): H 7.922 7.922 8.683 -0.761 N HA C CA CB H RESID 3 (E): ----- -0.178 ----- ----- ----- -0.088 RESID 4 (T): ----- 0.108 ----- ----- ----- -0.109 RESID 5 (C): ----- 0.008 ----- ----- ----- -0.311 RESID 6 (V): ----- 0.494 ----- ----- ----- 0.263 RESID 7 (G): ----- ----- ----- ----- ----- 0.512 RESID 8 (G): ----- ----- ----- ----- ----- 0.401 RESID 9 (T): ----- 0.117 ----- ----- ----- -0.367 RESID 10 (C): ----- -0.145 ----- ----- ----- -0.072 RESID 11 (N): ----- -0.280 ----- ----- ----- 0.493 RESID 12 (T): ----- -0.262 ----- ----- ----- -0.258 RESID 13 (P): ----- -0.153 ----- ----- ----- ----- RESID 14 (G): ----- ----- ----- ----- ----- 0.095 RESID 15 (C): ----- 0.090 ----- ----- ----- -0.168 RESID 16 (T): ----- -0.138 ----- ----- ----- 1.018 RESID 17 (C): ----- -0.132 ----- ----- ----- 0.824 RESID 18 (S): ----- -0.180 ----- ----- ----- 0.298 RESID 19 (W): ----- -0.423 ----- ----- ----- 0.552 RESID 20 (P): ----- 0.586 ----- ----- ----- ----- RESID 21 (V): ----- 0.428 ----- ----- ----- 0.767 RESID 22 (C): ----- 0.334 ----- ----- ----- -0.119 RESID 23 (G): ----- ----- ----- ----- ----- 0.017 RESID 24 (H): ----- -0.201 ----- ----- ----- 0.217 RESID 25 (F): ----- -0.183 ----- ----- ----- -0.398 RESID 26 (R): ----- -0.065 ----- ----- ----- -0.045 RESID 27 (W): ----- 0.114 ----- ----- ----- 0.162 RESID 28 (G): ----- ----- ----- ----- ----- -0.761 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 33 Average Difference: -0.062 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 25 Average Difference: -0.109 +/- 0.427 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.196 8.196 8.390 -0.194 RESID 3 (E): HA 4.519 4.519 4.788 -0.269 RESID 3 (E): H 7.892 7.892 7.846 0.046 RESID 4 (T): HA 4.597 4.597 4.486 0.111 RESID 4 (T): H 8.143 8.143 8.364 -0.221 RESID 5 (C): HA 4.752 4.752 4.811 -0.059 RESID 5 (C): H 8.564 8.564 8.620 -0.056 RESID 6 (V): HA 3.962 3.962 3.466 0.496 RESID 6 (V): H 8.369 8.369 8.346 0.023 RESID 7 (G): H 8.803 8.803 8.330 0.473 RESID 8 (G): H 8.267 8.267 7.994 0.273 RESID 9 (T): HA 4.624 4.624 4.568 0.056 RESID 9 (T): H 7.680 7.680 7.898 -0.218 RESID 10 (C): HA 4.745 4.745 4.725 0.020 RESID 10 (C): H 8.068 8.068 8.532 -0.464 RESID 11 (N): HA 4.590 4.590 4.904 -0.314 RESID 11 (N): H 8.739 8.739 8.373 0.366 RESID 12 (T): HA 4.531 4.531 4.773 -0.242 RESID 12 (T): H 7.972 7.972 8.000 -0.028 RESID 13 (P): HA 4.226 4.226 4.348 -0.122 RESID 14 (G): H 8.579 8.579 8.402 0.177 RESID 15 (C): HA 4.911 4.911 4.787 0.124 RESID 15 (C): H 7.677 7.677 7.914 -0.237 RESID 16 (T): HA 4.464 4.464 4.603 -0.139 RESID 16 (T): H 9.017 9.017 8.151 0.866 RESID 17 (C): HA 4.588 4.588 4.621 -0.033 RESID 17 (C): H 9.050 9.050 8.290 0.760 RESID 18 (S): HA 4.661 4.661 4.780 -0.119 RESID 18 (S): H 8.938 8.938 8.528 0.410 RESID 19 (W): HA 4.107 4.107 4.630 -0.523 RESID 19 (W): H 8.380 8.380 7.676 0.704 RESID 20 (P): HA 3.366 3.366 2.751 0.615 RESID 21 (V): HA 4.236 4.236 3.853 0.383 RESID 21 (V): H 8.226 8.226 7.406 0.820 RESID 22 (C): HA 4.987 4.987 4.684 0.303 RESID 22 (C): H 7.975 7.975 8.076 -0.101 RESID 23 (G): H 8.748 8.748 8.707 0.041 RESID 24 (H): HA 4.771 4.771 4.943 -0.172 RESID 24 (H): H 8.346 8.346 8.010 0.336 RESID 25 (F): HA 4.461 4.461 4.698 -0.237 RESID 25 (F): H 8.411 8.411 8.829 -0.418 RESID 26 (R): HA 3.879 3.879 4.105 -0.226 RESID 26 (R): H 8.274 8.274 8.277 -0.003 RESID 27 (W): HA 4.677 4.677 4.658 0.019 RESID 27 (W): H 7.699 7.699 7.539 0.160 RESID 28 (G): H 7.922 7.922 8.633 -0.711 N HA C CA CB H RESID 3 (E): ----- -0.269 ----- ----- ----- 0.046 RESID 4 (T): ----- 0.111 ----- ----- ----- -0.221 RESID 5 (C): ----- -0.059 ----- ----- ----- -0.056 RESID 6 (V): ----- 0.496 ----- ----- ----- 0.023 RESID 7 (G): ----- ----- ----- ----- ----- 0.473 RESID 8 (G): ----- ----- ----- ----- ----- 0.273 RESID 9 (T): ----- 0.056 ----- ----- ----- -0.218 RESID 10 (C): ----- 0.020 ----- ----- ----- -0.464 RESID 11 (N): ----- -0.314 ----- ----- ----- 0.366 RESID 12 (T): ----- -0.242 ----- ----- ----- -0.028 RESID 13 (P): ----- -0.122 ----- ----- ----- ----- RESID 14 (G): ----- ----- ----- ----- ----- 0.177 RESID 15 (C): ----- 0.124 ----- ----- ----- -0.237 RESID 16 (T): ----- -0.139 ----- ----- ----- 0.866 RESID 17 (C): ----- -0.033 ----- ----- ----- 0.760 RESID 18 (S): ----- -0.119 ----- ----- ----- 0.410 RESID 19 (W): ----- -0.523 ----- ----- ----- 0.704 RESID 20 (P): ----- 0.615 ----- ----- ----- ----- RESID 21 (V): ----- 0.383 ----- ----- ----- 0.820 RESID 22 (C): ----- 0.303 ----- ----- ----- -0.101 RESID 23 (G): ----- ----- ----- ----- ----- 0.041 RESID 24 (H): ----- -0.172 ----- ----- ----- 0.336 RESID 25 (F): ----- -0.237 ----- ----- ----- -0.418 RESID 26 (R): ----- -0.226 ----- ----- ----- -0.003 RESID 27 (W): ----- 0.019 ----- ----- ----- 0.160 RESID 28 (G): ----- ----- ----- ----- ----- -0.711 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 33 Average Difference: -0.047 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 25 Average Difference: -0.112 +/- 0.411 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.196 8.196 8.304 -0.108 RESID 3 (E): HA 4.519 4.519 4.816 -0.297 RESID 3 (E): H 7.892 7.892 7.826 0.066 RESID 4 (T): HA 4.597 4.597 4.601 -0.004 RESID 4 (T): H 8.143 8.143 8.349 -0.206 RESID 5 (C): HA 4.752 4.752 4.963 -0.211 RESID 5 (C): H 8.564 8.564 8.534 0.030 RESID 6 (V): HA 3.962 3.962 3.723 0.239 RESID 6 (V): H 8.369 8.369 8.499 -0.130 RESID 7 (G): H 8.803 8.803 8.129 0.674 RESID 8 (G): H 8.267 8.267 7.914 0.353 RESID 9 (T): HA 4.624 4.624 4.500 0.124 RESID 9 (T): H 7.680 7.680 7.929 -0.249 RESID 10 (C): HA 4.745 4.745 4.630 0.115 RESID 10 (C): H 8.068 8.068 8.110 -0.042 RESID 11 (N): HA 4.590 4.590 4.651 -0.061 RESID 11 (N): H 8.739 8.739 8.280 0.459 RESID 12 (T): HA 4.531 4.531 4.720 -0.189 RESID 12 (T): H 7.972 7.972 7.949 0.024 RESID 13 (P): HA 4.226 4.226 4.395 -0.169 RESID 14 (G): H 8.579 8.579 8.543 0.036 RESID 15 (C): HA 4.911 4.911 4.857 0.054 RESID 15 (C): H 7.677 7.677 7.863 -0.186 RESID 16 (T): HA 4.464 4.464 4.815 -0.351 RESID 16 (T): H 9.017 9.017 8.609 0.408 RESID 17 (C): HA 4.588 4.588 4.610 -0.022 RESID 17 (C): H 9.050 9.050 8.793 0.257 RESID 18 (S): HA 4.661 4.661 4.802 -0.141 RESID 18 (S): H 8.938 8.938 8.582 0.356 RESID 19 (W): HA 4.107 4.107 4.644 -0.537 RESID 19 (W): H 8.380 8.380 8.042 0.338 RESID 20 (P): HA 3.366 3.366 2.758 0.608 RESID 21 (V): HA 4.236 4.236 4.093 0.143 RESID 21 (V): H 8.226 8.226 7.443 0.783 RESID 22 (C): HA 4.987 4.987 4.897 0.090 RESID 22 (C): H 7.975 7.975 8.196 -0.221 RESID 23 (G): H 8.748 8.748 8.865 -0.117 RESID 24 (H): HA 4.771 4.771 5.293 -0.522 RESID 24 (H): H 8.346 8.346 7.842 0.504 RESID 25 (F): HA 4.461 4.461 4.737 -0.276 RESID 25 (F): H 8.411 8.411 8.932 -0.521 RESID 26 (R): HA 3.879 3.879 4.085 -0.206 RESID 26 (R): H 8.274 8.274 8.311 -0.037 RESID 27 (W): HA 4.677 4.677 4.563 0.114 RESID 27 (W): H 7.699 7.699 7.543 0.156 RESID 28 (G): H 7.922 7.922 8.775 -0.853 N HA C CA CB H RESID 3 (E): ----- -0.297 ----- ----- ----- 0.066 RESID 4 (T): ----- -0.004 ----- ----- ----- -0.206 RESID 5 (C): ----- -0.211 ----- ----- ----- 0.030 RESID 6 (V): ----- 0.239 ----- ----- ----- -0.130 RESID 7 (G): ----- ----- ----- ----- ----- 0.674 RESID 8 (G): ----- ----- ----- ----- ----- 0.353 RESID 9 (T): ----- 0.124 ----- ----- ----- -0.249 RESID 10 (C): ----- 0.115 ----- ----- ----- -0.042 RESID 11 (N): ----- -0.061 ----- ----- ----- 0.459 RESID 12 (T): ----- -0.189 ----- ----- ----- 0.024 RESID 13 (P): ----- -0.169 ----- ----- ----- ----- RESID 14 (G): ----- ----- ----- ----- ----- 0.036 RESID 15 (C): ----- 0.054 ----- ----- ----- -0.186 RESID 16 (T): ----- -0.351 ----- ----- ----- 0.408 RESID 17 (C): ----- -0.022 ----- ----- ----- 0.257 RESID 18 (S): ----- -0.141 ----- ----- ----- 0.356 RESID 19 (W): ----- -0.537 ----- ----- ----- 0.338 RESID 20 (P): ----- 0.608 ----- ----- ----- ----- RESID 21 (V): ----- 0.143 ----- ----- ----- 0.783 RESID 22 (C): ----- 0.090 ----- ----- ----- -0.221 RESID 23 (G): ----- ----- ----- ----- ----- -0.117 RESID 24 (H): ----- -0.522 ----- ----- ----- 0.504 RESID 25 (F): ----- -0.276 ----- ----- ----- -0.521 RESID 26 (R): ----- -0.206 ----- ----- ----- -0.037 RESID 27 (W): ----- 0.114 ----- ----- ----- 0.156 RESID 28 (G): ----- ----- ----- ----- ----- -0.853 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 33 Average Difference: -0.000 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 25 Average Difference: -0.071 +/- 0.369 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.196 8.196 8.203 -0.007 RESID 3 (E): HA 4.519 4.519 4.725 -0.206 RESID 3 (E): H 7.892 7.892 7.876 0.016 RESID 4 (T): HA 4.597 4.597 4.682 -0.085 RESID 4 (T): H 8.143 8.143 8.256 -0.113 RESID 5 (C): HA 4.752 4.752 4.945 -0.193 RESID 5 (C): H 8.564 8.564 8.550 0.014 RESID 6 (V): HA 3.962 3.962 3.692 0.270 RESID 6 (V): H 8.369 8.369 7.972 0.397 RESID 7 (G): H 8.803 8.803 8.284 0.519 RESID 8 (G): H 8.267 8.267 8.141 0.126 RESID 9 (T): HA 4.624 4.624 4.604 0.020 RESID 9 (T): H 7.680 7.680 7.683 -0.003 RESID 10 (C): HA 4.745 4.745 4.644 0.101 RESID 10 (C): H 8.068 8.068 8.763 -0.695 RESID 11 (N): HA 4.590 4.590 4.695 -0.105 RESID 11 (N): H 8.739 8.739 8.502 0.237 RESID 12 (T): HA 4.531 4.531 4.803 -0.272 RESID 12 (T): H 7.972 7.972 7.859 0.113 RESID 13 (P): HA 4.226 4.226 4.314 -0.088 RESID 14 (G): H 8.579 8.579 8.513 0.066 RESID 15 (C): HA 4.911 4.911 4.690 0.221 RESID 15 (C): H 7.677 7.677 7.882 -0.205 RESID 16 (T): HA 4.464 4.464 4.648 -0.184 RESID 16 (T): H 9.017 9.017 8.402 0.615 RESID 17 (C): HA 4.588 4.588 4.514 0.074 RESID 17 (C): H 9.050 9.050 8.897 0.153 RESID 18 (S): HA 4.661 4.661 4.829 -0.168 RESID 18 (S): H 8.938 8.938 8.498 0.440 RESID 19 (W): HA 4.107 4.107 4.621 -0.514 RESID 19 (W): H 8.380 8.380 7.808 0.572 RESID 20 (P): HA 3.366 3.366 2.718 0.648 RESID 21 (V): HA 4.236 4.236 4.073 0.163 RESID 21 (V): H 8.226 8.226 7.472 0.754 RESID 22 (C): HA 4.987 4.987 4.873 0.114 RESID 22 (C): H 7.975 7.975 8.216 -0.241 RESID 23 (G): H 8.748 8.748 8.804 -0.056 RESID 24 (H): HA 4.771 4.771 5.006 -0.235 RESID 24 (H): H 8.346 8.346 7.885 0.461 RESID 25 (F): HA 4.461 4.461 4.635 -0.174 RESID 25 (F): H 8.411 8.411 8.891 -0.480 RESID 26 (R): HA 3.879 3.879 3.940 -0.061 RESID 26 (R): H 8.274 8.274 8.307 -0.033 RESID 27 (W): HA 4.677 4.677 4.581 0.096 RESID 27 (W): H 7.699 7.699 7.544 0.155 RESID 28 (G): H 7.922 7.922 8.648 -0.726 N HA C CA CB H RESID 3 (E): ----- -0.206 ----- ----- ----- 0.016 RESID 4 (T): ----- -0.085 ----- ----- ----- -0.113 RESID 5 (C): ----- -0.193 ----- ----- ----- 0.014 RESID 6 (V): ----- 0.270 ----- ----- ----- 0.397 RESID 7 (G): ----- ----- ----- ----- ----- 0.519 RESID 8 (G): ----- ----- ----- ----- ----- 0.126 RESID 9 (T): ----- 0.020 ----- ----- ----- -0.003 RESID 10 (C): ----- 0.101 ----- ----- ----- -0.695 RESID 11 (N): ----- -0.105 ----- ----- ----- 0.237 RESID 12 (T): ----- -0.272 ----- ----- ----- 0.113 RESID 13 (P): ----- -0.088 ----- ----- ----- ----- RESID 14 (G): ----- ----- ----- ----- ----- 0.066 RESID 15 (C): ----- 0.221 ----- ----- ----- -0.205 RESID 16 (T): ----- -0.184 ----- ----- ----- 0.615 RESID 17 (C): ----- 0.074 ----- ----- ----- 0.153 RESID 18 (S): ----- -0.168 ----- ----- ----- 0.440 RESID 19 (W): ----- -0.514 ----- ----- ----- 0.572 RESID 20 (P): ----- 0.648 ----- ----- ----- ----- RESID 21 (V): ----- 0.163 ----- ----- ----- 0.754 RESID 22 (C): ----- 0.114 ----- ----- ----- -0.241 RESID 23 (G): ----- ----- ----- ----- ----- -0.056 RESID 24 (H): ----- -0.235 ----- ----- ----- 0.461 RESID 25 (F): ----- -0.174 ----- ----- ----- -0.480 RESID 26 (R): ----- -0.061 ----- ----- ----- -0.033 RESID 27 (W): ----- 0.096 ----- ----- ----- 0.155 RESID 28 (G): ----- ----- ----- ----- ----- -0.726 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 33 Average Difference: -0.025 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 25 Average Difference: -0.083 +/- 0.378 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.196 8.196 8.331 -0.135 RESID 3 (E): HA 4.519 4.519 4.679 -0.160 RESID 3 (E): H 7.892 7.892 7.981 -0.089 RESID 4 (T): HA 4.597 4.597 4.481 0.116 RESID 4 (T): H 8.143 8.143 8.156 -0.013 RESID 5 (C): HA 4.752 4.752 4.739 0.013 RESID 5 (C): H 8.564 8.564 8.727 -0.163 RESID 6 (V): HA 3.962 3.962 3.504 0.458 RESID 6 (V): H 8.369 8.369 8.376 -0.007 RESID 7 (G): H 8.803 8.803 8.251 0.552 RESID 8 (G): H 8.267 8.267 7.982 0.285 RESID 9 (T): HA 4.624 4.624 4.506 0.118 RESID 9 (T): H 7.680 7.680 7.811 -0.131 RESID 10 (C): HA 4.745 4.745 4.785 -0.040 RESID 10 (C): H 8.068 8.068 8.641 -0.573 RESID 11 (N): HA 4.590 4.590 4.822 -0.232 RESID 11 (N): H 8.739 8.739 8.691 0.048 RESID 12 (T): HA 4.531 4.531 4.689 -0.158 RESID 12 (T): H 7.972 7.972 7.783 0.189 RESID 13 (P): HA 4.226 4.226 4.344 -0.118 RESID 14 (G): H 8.579 8.579 8.507 0.072 RESID 15 (C): HA 4.911 4.911 4.716 0.195 RESID 15 (C): H 7.677 7.677 7.907 -0.230 RESID 16 (T): HA 4.464 4.464 4.643 -0.179 RESID 16 (T): H 9.017 9.017 8.059 0.958 RESID 17 (C): HA 4.588 4.588 4.565 0.023 RESID 17 (C): H 9.050 9.050 8.368 0.682 RESID 18 (S): HA 4.661 4.661 4.836 -0.175 RESID 18 (S): H 8.938 8.938 8.556 0.382 RESID 19 (W): HA 4.107 4.107 4.549 -0.442 RESID 19 (W): H 8.380 8.380 7.716 0.664 RESID 20 (P): HA 3.366 3.366 2.758 0.608 RESID 21 (V): HA 4.236 4.236 3.892 0.344 RESID 21 (V): H 8.226 8.226 7.372 0.854 RESID 22 (C): HA 4.987 4.987 4.642 0.345 RESID 22 (C): H 7.975 7.975 8.069 -0.094 RESID 23 (G): H 8.748 8.748 8.790 -0.042 RESID 24 (H): HA 4.771 4.771 4.905 -0.134 RESID 24 (H): H 8.346 8.346 8.006 0.340 RESID 25 (F): HA 4.461 4.461 4.513 -0.052 RESID 25 (F): H 8.411 8.411 8.776 -0.365 RESID 26 (R): HA 3.879 3.879 4.024 -0.145 RESID 26 (R): H 8.274 8.274 8.264 0.010 RESID 27 (W): HA 4.677 4.677 4.572 0.105 RESID 27 (W): H 7.699 7.699 7.574 0.125 RESID 28 (G): H 7.922 7.922 8.756 -0.834 N HA C CA CB H RESID 3 (E): ----- -0.160 ----- ----- ----- -0.089 RESID 4 (T): ----- 0.116 ----- ----- ----- -0.013 RESID 5 (C): ----- 0.013 ----- ----- ----- -0.163 RESID 6 (V): ----- 0.458 ----- ----- ----- -0.007 RESID 7 (G): ----- ----- ----- ----- ----- 0.552 RESID 8 (G): ----- ----- ----- ----- ----- 0.285 RESID 9 (T): ----- 0.118 ----- ----- ----- -0.131 RESID 10 (C): ----- -0.040 ----- ----- ----- -0.573 RESID 11 (N): ----- -0.232 ----- ----- ----- 0.048 RESID 12 (T): ----- -0.158 ----- ----- ----- 0.189 RESID 13 (P): ----- -0.118 ----- ----- ----- ----- RESID 14 (G): ----- ----- ----- ----- ----- 0.072 RESID 15 (C): ----- 0.195 ----- ----- ----- -0.230 RESID 16 (T): ----- -0.179 ----- ----- ----- 0.958 RESID 17 (C): ----- 0.023 ----- ----- ----- 0.682 RESID 18 (S): ----- -0.175 ----- ----- ----- 0.382 RESID 19 (W): ----- -0.442 ----- ----- ----- 0.664 RESID 20 (P): ----- 0.608 ----- ----- ----- ----- RESID 21 (V): ----- 0.344 ----- ----- ----- 0.854 RESID 22 (C): ----- 0.345 ----- ----- ----- -0.094 RESID 23 (G): ----- ----- ----- ----- ----- -0.042 RESID 24 (H): ----- -0.134 ----- ----- ----- 0.340 RESID 25 (F): ----- -0.052 ----- ----- ----- -0.365 RESID 26 (R): ----- -0.145 ----- ----- ----- 0.010 RESID 27 (W): ----- 0.105 ----- ----- ----- 0.125 RESID 28 (G): ----- ----- ----- ----- ----- -0.834 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 33 Average Difference: -0.061 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 25 Average Difference: -0.099 +/- 0.423 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.196 8.196 8.236 -0.040 RESID 3 (E): HA 4.519 4.519 4.828 -0.309 RESID 3 (E): H 7.892 7.892 7.833 0.059 RESID 4 (T): HA 4.597 4.597 4.564 0.033 RESID 4 (T): H 8.143 8.143 8.270 -0.127 RESID 5 (C): HA 4.752 4.752 4.934 -0.182 RESID 5 (C): H 8.564 8.564 8.437 0.127 RESID 6 (V): HA 3.962 3.962 3.595 0.367 RESID 6 (V): H 8.369 8.369 7.678 0.691 RESID 7 (G): H 8.803 8.803 8.346 0.457 RESID 8 (G): H 8.267 8.267 8.204 0.063 RESID 9 (T): HA 4.624 4.624 4.530 0.094 RESID 9 (T): H 7.680 7.680 7.756 -0.076 RESID 10 (C): HA 4.745 4.745 4.666 0.079 RESID 10 (C): H 8.068 8.068 8.641 -0.573 RESID 11 (N): HA 4.590 4.590 4.957 -0.367 RESID 11 (N): H 8.739 8.739 8.770 -0.031 RESID 12 (T): HA 4.531 4.531 4.769 -0.238 RESID 12 (T): H 7.972 7.972 7.802 0.170 RESID 13 (P): HA 4.226 4.226 4.360 -0.134 RESID 14 (G): H 8.579 8.579 8.471 0.108 RESID 15 (C): HA 4.911 4.911 4.621 0.290 RESID 15 (C): H 7.677 7.677 7.788 -0.111 RESID 16 (T): HA 4.464 4.464 4.785 -0.321 RESID 16 (T): H 9.017 9.017 8.625 0.392 RESID 17 (C): HA 4.588 4.588 4.570 0.018 RESID 17 (C): H 9.050 9.050 8.729 0.321 RESID 18 (S): HA 4.661 4.661 4.785 -0.124 RESID 18 (S): H 8.938 8.938 8.611 0.327 RESID 19 (W): HA 4.107 4.107 4.568 -0.461 RESID 19 (W): H 8.380 8.380 7.824 0.556 RESID 20 (P): HA 3.366 3.366 2.714 0.652 RESID 21 (V): HA 4.236 4.236 4.087 0.149 RESID 21 (V): H 8.226 8.226 7.461 0.765 RESID 22 (C): HA 4.987 4.987 4.810 0.177 RESID 22 (C): H 7.975 7.975 8.236 -0.261 RESID 23 (G): H 8.748 8.748 8.795 -0.047 RESID 24 (H): HA 4.771 4.771 5.029 -0.258 RESID 24 (H): H 8.346 8.346 8.107 0.239 RESID 25 (F): HA 4.461 4.461 4.591 -0.130 RESID 25 (F): H 8.411 8.411 8.700 -0.289 RESID 26 (R): HA 3.879 3.879 3.957 -0.078 RESID 26 (R): H 8.274 8.274 8.332 -0.058 RESID 27 (W): HA 4.677 4.677 4.562 0.115 RESID 27 (W): H 7.699 7.699 7.539 0.160 RESID 28 (G): H 7.922 7.922 8.730 -0.808 N HA C CA CB H RESID 3 (E): ----- -0.309 ----- ----- ----- 0.059 RESID 4 (T): ----- 0.033 ----- ----- ----- -0.127 RESID 5 (C): ----- -0.182 ----- ----- ----- 0.127 RESID 6 (V): ----- 0.367 ----- ----- ----- 0.691 RESID 7 (G): ----- ----- ----- ----- ----- 0.457 RESID 8 (G): ----- ----- ----- ----- ----- 0.063 RESID 9 (T): ----- 0.094 ----- ----- ----- -0.076 RESID 10 (C): ----- 0.079 ----- ----- ----- -0.573 RESID 11 (N): ----- -0.367 ----- ----- ----- -0.031 RESID 12 (T): ----- -0.238 ----- ----- ----- 0.170 RESID 13 (P): ----- -0.134 ----- ----- ----- ----- RESID 14 (G): ----- ----- ----- ----- ----- 0.108 RESID 15 (C): ----- 0.290 ----- ----- ----- -0.111 RESID 16 (T): ----- -0.321 ----- ----- ----- 0.392 RESID 17 (C): ----- 0.018 ----- ----- ----- 0.321 RESID 18 (S): ----- -0.124 ----- ----- ----- 0.327 RESID 19 (W): ----- -0.461 ----- ----- ----- 0.556 RESID 20 (P): ----- 0.652 ----- ----- ----- ----- RESID 21 (V): ----- 0.149 ----- ----- ----- 0.765 RESID 22 (C): ----- 0.177 ----- ----- ----- -0.261 RESID 23 (G): ----- ----- ----- ----- ----- -0.047 RESID 24 (H): ----- -0.258 ----- ----- ----- 0.239 RESID 25 (F): ----- -0.130 ----- ----- ----- -0.289 RESID 26 (R): ----- -0.078 ----- ----- ----- -0.058 RESID 27 (W): ----- 0.115 ----- ----- ----- 0.160 RESID 28 (G): ----- ----- ----- ----- ----- -0.808 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 33 Average Difference: -0.039 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 25 Average Difference: -0.081 +/- 0.360 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.196 8.196 8.230 -0.034 RESID 3 (E): HA 4.519 4.519 4.739 -0.220 RESID 3 (E): H 7.892 7.892 7.977 -0.085 RESID 4 (T): HA 4.597 4.597 4.516 0.081 RESID 4 (T): H 8.143 8.143 8.293 -0.150 RESID 5 (C): HA 4.752 4.752 4.769 -0.017 RESID 5 (C): H 8.564 8.564 8.956 -0.392 RESID 6 (V): HA 3.962 3.962 3.278 0.684 RESID 6 (V): H 8.369 8.369 7.696 0.673 RESID 7 (G): H 8.803 8.803 8.394 0.409 RESID 8 (G): H 8.267 8.267 8.055 0.212 RESID 9 (T): HA 4.624 4.624 4.580 0.044 RESID 9 (T): H 7.680 7.680 7.721 -0.041 RESID 10 (C): HA 4.745 4.745 4.808 -0.063 RESID 10 (C): H 8.068 8.068 8.614 -0.546 RESID 11 (N): HA 4.590 4.590 4.557 0.033 RESID 11 (N): H 8.739 8.739 8.116 0.623 RESID 12 (T): HA 4.531 4.531 4.830 -0.299 RESID 12 (T): H 7.972 7.972 8.166 -0.194 RESID 13 (P): HA 4.226 4.226 4.365 -0.139 RESID 14 (G): H 8.579 8.579 8.519 0.060 RESID 15 (C): HA 4.911 4.911 4.714 0.197 RESID 15 (C): H 7.677 7.677 7.800 -0.123 RESID 16 (T): HA 4.464 4.464 4.633 -0.169 RESID 16 (T): H 9.017 9.017 8.110 0.907 RESID 17 (C): HA 4.588 4.588 4.287 0.301 RESID 17 (C): H 9.050 9.050 8.890 0.160 RESID 18 (S): HA 4.661 4.661 4.771 -0.110 RESID 18 (S): H 8.938 8.938 8.503 0.435 RESID 19 (W): HA 4.107 4.107 4.511 -0.404 RESID 19 (W): H 8.380 8.380 7.904 0.476 RESID 20 (P): HA 3.366 3.366 2.767 0.599 RESID 21 (V): HA 4.236 4.236 3.836 0.400 RESID 21 (V): H 8.226 8.226 7.464 0.762 RESID 22 (C): HA 4.987 4.987 4.677 0.310 RESID 22 (C): H 7.975 7.975 8.111 -0.136 RESID 23 (G): H 8.748 8.748 8.758 -0.010 RESID 24 (H): HA 4.771 4.771 5.028 -0.257 RESID 24 (H): H 8.346 8.346 7.675 0.671 RESID 25 (F): HA 4.461 4.461 4.714 -0.253 RESID 25 (F): H 8.411 8.411 8.778 -0.367 RESID 26 (R): HA 3.879 3.879 3.942 -0.063 RESID 26 (R): H 8.274 8.274 8.208 0.066 RESID 27 (W): HA 4.677 4.677 4.582 0.095 RESID 27 (W): H 7.699 7.699 7.553 0.146 RESID 28 (G): H 7.922 7.922 8.823 -0.901 N HA C CA CB H RESID 3 (E): ----- -0.220 ----- ----- ----- -0.085 RESID 4 (T): ----- 0.081 ----- ----- ----- -0.150 RESID 5 (C): ----- -0.017 ----- ----- ----- -0.392 RESID 6 (V): ----- 0.684 ----- ----- ----- 0.673 RESID 7 (G): ----- ----- ----- ----- ----- 0.409 RESID 8 (G): ----- ----- ----- ----- ----- 0.212 RESID 9 (T): ----- 0.044 ----- ----- ----- -0.041 RESID 10 (C): ----- -0.063 ----- ----- ----- -0.546 RESID 11 (N): ----- 0.033 ----- ----- ----- 0.623 RESID 12 (T): ----- -0.299 ----- ----- ----- -0.194 RESID 13 (P): ----- -0.139 ----- ----- ----- ----- RESID 14 (G): ----- ----- ----- ----- ----- 0.060 RESID 15 (C): ----- 0.197 ----- ----- ----- -0.123 RESID 16 (T): ----- -0.169 ----- ----- ----- 0.907 RESID 17 (C): ----- 0.301 ----- ----- ----- 0.160 RESID 18 (S): ----- -0.110 ----- ----- ----- 0.435 RESID 19 (W): ----- -0.404 ----- ----- ----- 0.476 RESID 20 (P): ----- 0.599 ----- ----- ----- ----- RESID 21 (V): ----- 0.400 ----- ----- ----- 0.762 RESID 22 (C): ----- 0.310 ----- ----- ----- -0.136 RESID 23 (G): ----- ----- ----- ----- ----- -0.010 RESID 24 (H): ----- -0.257 ----- ----- ----- 0.671 RESID 25 (F): ----- -0.253 ----- ----- ----- -0.367 RESID 26 (R): ----- -0.063 ----- ----- ----- 0.066 RESID 27 (W): ----- 0.095 ----- ----- ----- 0.146 RESID 28 (G): ----- ----- ----- ----- ----- -0.901 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 33 Average Difference: -0.095 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 25 Average Difference: -0.105 +/- 0.438 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.196 8.196 8.311 -0.115 RESID 3 (E): HA 4.519 4.519 4.742 -0.223 RESID 3 (E): H 7.892 7.892 7.850 0.042 RESID 4 (T): HA 4.597 4.597 4.568 0.029 RESID 4 (T): H 8.143 8.143 8.270 -0.127 RESID 5 (C): HA 4.752 4.752 4.951 -0.199 RESID 5 (C): H 8.564 8.564 8.445 0.119 RESID 6 (V): HA 3.962 3.962 3.689 0.273 RESID 6 (V): H 8.369 8.369 7.370 0.999 RESID 7 (G): H 8.803 8.803 8.328 0.475 RESID 8 (G): H 8.267 8.267 8.172 0.095 RESID 9 (T): HA 4.624 4.624 4.565 0.059 RESID 9 (T): H 7.680 7.680 7.659 0.021 RESID 10 (C): HA 4.745 4.745 4.648 0.097 RESID 10 (C): H 8.068 8.068 8.602 -0.534 RESID 11 (N): HA 4.590 4.590 4.653 -0.063 RESID 11 (N): H 8.739 8.739 8.513 0.226 RESID 12 (T): HA 4.531 4.531 4.784 -0.253 RESID 12 (T): H 7.972 7.972 7.952 0.020 RESID 13 (P): HA 4.226 4.226 4.332 -0.106 RESID 14 (G): H 8.579 8.579 8.487 0.092 RESID 15 (C): HA 4.911 4.911 4.641 0.270 RESID 15 (C): H 7.677 7.677 7.733 -0.056 RESID 16 (T): HA 4.464 4.464 4.692 -0.228 RESID 16 (T): H 9.017 9.017 8.285 0.732 RESID 17 (C): HA 4.588 4.588 4.233 0.355 RESID 17 (C): H 9.050 9.050 9.069 -0.019 RESID 18 (S): HA 4.661 4.661 4.824 -0.163 RESID 18 (S): H 8.938 8.938 8.498 0.440 RESID 19 (W): HA 4.107 4.107 4.626 -0.519 RESID 19 (W): H 8.380 8.380 7.757 0.623 RESID 20 (P): HA 3.366 3.366 2.708 0.658 RESID 21 (V): HA 4.236 4.236 4.090 0.146 RESID 21 (V): H 8.226 8.226 7.392 0.834 RESID 22 (C): HA 4.987 4.987 4.720 0.267 RESID 22 (C): H 7.975 7.975 8.163 -0.188 RESID 23 (G): H 8.748 8.748 8.816 -0.068 RESID 24 (H): HA 4.771 4.771 4.462 0.309 RESID 24 (H): H 8.346 8.346 7.871 0.475 RESID 25 (F): HA 4.461 4.461 4.863 -0.402 RESID 25 (F): H 8.411 8.411 7.996 0.415 RESID 26 (R): HA 3.879 3.879 4.102 -0.223 RESID 26 (R): H 8.274 8.274 8.132 0.142 RESID 27 (W): HA 4.677 4.677 4.589 0.088 RESID 27 (W): H 7.699 7.699 7.476 0.223 RESID 28 (G): H 7.922 7.922 8.683 -0.761 N HA C CA CB H RESID 3 (E): ----- -0.223 ----- ----- ----- 0.042 RESID 4 (T): ----- 0.029 ----- ----- ----- -0.127 RESID 5 (C): ----- -0.199 ----- ----- ----- 0.119 RESID 6 (V): ----- 0.273 ----- ----- ----- 0.999 RESID 7 (G): ----- ----- ----- ----- ----- 0.475 RESID 8 (G): ----- ----- ----- ----- ----- 0.095 RESID 9 (T): ----- 0.059 ----- ----- ----- 0.021 RESID 10 (C): ----- 0.097 ----- ----- ----- -0.534 RESID 11 (N): ----- -0.063 ----- ----- ----- 0.226 RESID 12 (T): ----- -0.253 ----- ----- ----- 0.020 RESID 13 (P): ----- -0.106 ----- ----- ----- ----- RESID 14 (G): ----- ----- ----- ----- ----- 0.092 RESID 15 (C): ----- 0.270 ----- ----- ----- -0.056 RESID 16 (T): ----- -0.228 ----- ----- ----- 0.732 RESID 17 (C): ----- 0.355 ----- ----- ----- -0.019 RESID 18 (S): ----- -0.163 ----- ----- ----- 0.440 RESID 19 (W): ----- -0.519 ----- ----- ----- 0.623 RESID 20 (P): ----- 0.658 ----- ----- ----- ----- RESID 21 (V): ----- 0.146 ----- ----- ----- 0.834 RESID 22 (C): ----- 0.267 ----- ----- ----- -0.188 RESID 23 (G): ----- ----- ----- ----- ----- -0.068 RESID 24 (H): ----- 0.309 ----- ----- ----- 0.475 RESID 25 (F): ----- -0.402 ----- ----- ----- 0.415 RESID 26 (R): ----- -0.223 ----- ----- ----- 0.142 RESID 27 (W): ----- 0.088 ----- ----- ----- 0.223 RESID 28 (G): ----- ----- ----- ----- ----- -0.761 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 33 Average Difference: -0.084 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 25 Average Difference: -0.164 +/- 0.401 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.196 8.196 8.325 -0.129 RESID 3 (E): HA 4.519 4.519 4.828 -0.309 RESID 3 (E): H 7.892 7.892 7.800 0.092 RESID 4 (T): HA 4.597 4.597 4.535 0.062 RESID 4 (T): H 8.143 8.143 8.267 -0.124 RESID 5 (C): HA 4.752 4.752 4.907 -0.155 RESID 5 (C): H 8.564 8.564 8.414 0.150 RESID 6 (V): HA 3.962 3.962 3.634 0.328 RESID 6 (V): H 8.369 8.369 7.767 0.602 RESID 7 (G): H 8.803 8.803 8.356 0.447 RESID 8 (G): H 8.267 8.267 8.159 0.108 RESID 9 (T): HA 4.624 4.624 4.497 0.127 RESID 9 (T): H 7.680 7.680 7.760 -0.080 RESID 10 (C): HA 4.745 4.745 4.655 0.090 RESID 10 (C): H 8.068 8.068 8.701 -0.633 RESID 11 (N): HA 4.590 4.590 4.841 -0.251 RESID 11 (N): H 8.739 8.739 8.702 0.037 RESID 12 (T): HA 4.531 4.531 4.766 -0.235 RESID 12 (T): H 7.972 7.972 7.812 0.160 RESID 13 (P): HA 4.226 4.226 4.314 -0.088 RESID 14 (G): H 8.579 8.579 8.478 0.101 RESID 15 (C): HA 4.911 4.911 4.690 0.221 RESID 15 (C): H 7.677 7.677 7.730 -0.053 RESID 16 (T): HA 4.464 4.464 4.694 -0.230 RESID 16 (T): H 9.017 9.017 8.451 0.566 RESID 17 (C): HA 4.588 4.588 4.527 0.061 RESID 17 (C): H 9.050 9.050 8.710 0.340 RESID 18 (S): HA 4.661 4.661 4.795 -0.134 RESID 18 (S): H 8.938 8.938 8.541 0.397 RESID 19 (W): HA 4.107 4.107 4.554 -0.447 RESID 19 (W): H 8.380 8.380 7.811 0.569 RESID 20 (P): HA 3.366 3.366 2.693 0.673 RESID 21 (V): HA 4.236 4.236 4.050 0.186 RESID 21 (V): H 8.226 8.226 7.389 0.837 RESID 22 (C): HA 4.987 4.987 4.772 0.215 RESID 22 (C): H 7.975 7.975 8.178 -0.203 RESID 23 (G): H 8.748 8.748 8.720 0.028 RESID 24 (H): HA 4.771 4.771 4.547 0.224 RESID 24 (H): H 8.346 8.346 7.831 0.515 RESID 25 (F): HA 4.461 4.461 4.769 -0.308 RESID 25 (F): H 8.411 8.411 8.070 0.341 RESID 26 (R): HA 3.879 3.879 4.096 -0.217 RESID 26 (R): H 8.274 8.274 8.169 0.105 RESID 27 (W): HA 4.677 4.677 4.628 0.049 RESID 27 (W): H 7.699 7.699 7.499 0.200 RESID 28 (G): H 7.922 7.922 8.573 -0.651 N HA C CA CB H RESID 3 (E): ----- -0.309 ----- ----- ----- 0.092 RESID 4 (T): ----- 0.062 ----- ----- ----- -0.124 RESID 5 (C): ----- -0.155 ----- ----- ----- 0.150 RESID 6 (V): ----- 0.328 ----- ----- ----- 0.602 RESID 7 (G): ----- ----- ----- ----- ----- 0.447 RESID 8 (G): ----- ----- ----- ----- ----- 0.108 RESID 9 (T): ----- 0.127 ----- ----- ----- -0.080 RESID 10 (C): ----- 0.090 ----- ----- ----- -0.633 RESID 11 (N): ----- -0.251 ----- ----- ----- 0.037 RESID 12 (T): ----- -0.235 ----- ----- ----- 0.160 RESID 13 (P): ----- -0.088 ----- ----- ----- ----- RESID 14 (G): ----- ----- ----- ----- ----- 0.101 RESID 15 (C): ----- 0.221 ----- ----- ----- -0.053 RESID 16 (T): ----- -0.230 ----- ----- ----- 0.566 RESID 17 (C): ----- 0.061 ----- ----- ----- 0.340 RESID 18 (S): ----- -0.134 ----- ----- ----- 0.397 RESID 19 (W): ----- -0.447 ----- ----- ----- 0.569 RESID 20 (P): ----- 0.673 ----- ----- ----- ----- RESID 21 (V): ----- 0.186 ----- ----- ----- 0.837 RESID 22 (C): ----- 0.215 ----- ----- ----- -0.203 RESID 23 (G): ----- ----- ----- ----- ----- 0.028 RESID 24 (H): ----- 0.224 ----- ----- ----- 0.515 RESID 25 (F): ----- -0.308 ----- ----- ----- 0.341 RESID 26 (R): ----- -0.217 ----- ----- ----- 0.105 RESID 27 (W): ----- 0.049 ----- ----- ----- 0.200 RESID 28 (G): ----- ----- ----- ----- ----- -0.651 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 33 Average Difference: -0.069 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 25 Average Difference: -0.149 +/- 0.356 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.196 8.196 8.383 -0.187 RESID 3 (E): HA 4.519 4.519 4.823 -0.304 RESID 3 (E): H 7.892 7.892 7.722 0.170 RESID 4 (T): HA 4.597 4.597 4.623 -0.026 RESID 4 (T): H 8.143 8.143 8.346 -0.203 RESID 5 (C): HA 4.752 4.752 4.959 -0.207 RESID 5 (C): H 8.564 8.564 8.396 0.168 RESID 6 (V): HA 3.962 3.962 3.739 0.223 RESID 6 (V): H 8.369 8.369 8.182 0.187 RESID 7 (G): H 8.803 8.803 8.222 0.581 RESID 8 (G): H 8.267 8.267 8.148 0.119 RESID 9 (T): HA 4.624 4.624 4.509 0.115 RESID 9 (T): H 7.680 7.680 7.688 -0.008 RESID 10 (C): HA 4.745 4.745 4.664 0.081 RESID 10 (C): H 8.068 8.068 8.843 -0.775 RESID 11 (N): HA 4.590 4.590 4.749 -0.159 RESID 11 (N): H 8.739 8.739 8.486 0.253 RESID 12 (T): HA 4.531 4.531 4.786 -0.255 RESID 12 (T): H 7.972 7.972 7.854 0.118 RESID 13 (P): HA 4.226 4.226 4.349 -0.123 RESID 14 (G): H 8.579 8.579 8.317 0.262 RESID 15 (C): HA 4.911 4.911 4.814 0.097 RESID 15 (C): H 7.677 7.677 7.956 -0.279 RESID 16 (T): HA 4.464 4.464 4.750 -0.286 RESID 16 (T): H 9.017 9.017 8.280 0.737 RESID 17 (C): HA 4.588 4.588 4.706 -0.118 RESID 17 (C): H 9.050 9.050 8.625 0.425 RESID 18 (S): HA 4.661 4.661 4.818 -0.157 RESID 18 (S): H 8.938 8.938 8.475 0.463 RESID 19 (W): HA 4.107 4.107 4.539 -0.432 RESID 19 (W): H 8.380 8.380 7.743 0.637 RESID 20 (P): HA 3.366 3.366 2.697 0.669 RESID 21 (V): HA 4.236 4.236 3.871 0.365 RESID 21 (V): H 8.226 8.226 7.552 0.674 RESID 22 (C): HA 4.987 4.987 4.894 0.093 RESID 22 (C): H 7.975 7.975 8.140 -0.165 RESID 23 (G): H 8.748 8.748 8.823 -0.075 RESID 24 (H): HA 4.771 4.771 5.116 -0.345 RESID 24 (H): H 8.346 8.346 7.827 0.519 RESID 25 (F): HA 4.461 4.461 4.700 -0.239 RESID 25 (F): H 8.411 8.411 8.892 -0.481 RESID 26 (R): HA 3.879 3.879 4.073 -0.194 RESID 26 (R): H 8.274 8.274 8.332 -0.057 RESID 27 (W): HA 4.677 4.677 4.670 0.007 RESID 27 (W): H 7.699 7.699 7.544 0.155 RESID 28 (G): H 7.922 7.922 8.623 -0.701 N HA C CA CB H RESID 3 (E): ----- -0.304 ----- ----- ----- 0.170 RESID 4 (T): ----- -0.026 ----- ----- ----- -0.203 RESID 5 (C): ----- -0.207 ----- ----- ----- 0.168 RESID 6 (V): ----- 0.223 ----- ----- ----- 0.187 RESID 7 (G): ----- ----- ----- ----- ----- 0.581 RESID 8 (G): ----- ----- ----- ----- ----- 0.119 RESID 9 (T): ----- 0.115 ----- ----- ----- -0.008 RESID 10 (C): ----- 0.081 ----- ----- ----- -0.775 RESID 11 (N): ----- -0.159 ----- ----- ----- 0.253 RESID 12 (T): ----- -0.255 ----- ----- ----- 0.118 RESID 13 (P): ----- -0.123 ----- ----- ----- ----- RESID 14 (G): ----- ----- ----- ----- ----- 0.262 RESID 15 (C): ----- 0.097 ----- ----- ----- -0.279 RESID 16 (T): ----- -0.286 ----- ----- ----- 0.737 RESID 17 (C): ----- -0.118 ----- ----- ----- 0.425 RESID 18 (S): ----- -0.157 ----- ----- ----- 0.463 RESID 19 (W): ----- -0.432 ----- ----- ----- 0.637 RESID 20 (P): ----- 0.669 ----- ----- ----- ----- RESID 21 (V): ----- 0.365 ----- ----- ----- 0.674 RESID 22 (C): ----- 0.093 ----- ----- ----- -0.165 RESID 23 (G): ----- ----- ----- ----- ----- -0.075 RESID 24 (H): ----- -0.345 ----- ----- ----- 0.519 RESID 25 (F): ----- -0.239 ----- ----- ----- -0.481 RESID 26 (R): ----- -0.194 ----- ----- ----- -0.057 RESID 27 (W): ----- 0.007 ----- ----- ----- 0.155 RESID 28 (G): ----- ----- ----- ----- ----- -0.701 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 33 Average Difference: -0.030 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 25 Average Difference: -0.101 +/- 0.405 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.196 8.196 8.419 -0.223 RESID 3 (E): HA 4.519 4.519 4.809 -0.290 RESID 3 (E): H 7.892 7.892 7.961 -0.069 RESID 4 (T): HA 4.597 4.597 4.743 -0.146 RESID 4 (T): H 8.143 8.143 8.260 -0.117 RESID 5 (C): HA 4.752 4.752 4.957 -0.205 RESID 5 (C): H 8.564 8.564 8.467 0.097 RESID 6 (V): HA 3.962 3.962 3.761 0.201 RESID 6 (V): H 8.369 8.369 8.511 -0.142 RESID 7 (G): H 8.803 8.803 8.065 0.738 RESID 8 (G): H 8.267 8.267 7.993 0.274 RESID 9 (T): HA 4.624 4.624 4.556 0.068 RESID 9 (T): H 7.680 7.680 7.880 -0.200 RESID 10 (C): HA 4.745 4.745 4.615 0.130 RESID 10 (C): H 8.068 8.068 8.652 -0.584 RESID 11 (N): HA 4.590 4.590 4.902 -0.312 RESID 11 (N): H 8.739 8.739 8.766 -0.027 RESID 12 (T): HA 4.531 4.531 4.759 -0.228 RESID 12 (T): H 7.972 7.972 7.751 0.221 RESID 13 (P): HA 4.226 4.226 4.358 -0.132 RESID 14 (G): H 8.579 8.579 8.486 0.093 RESID 15 (C): HA 4.911 4.911 4.631 0.280 RESID 15 (C): H 7.677 7.677 7.753 -0.076 RESID 16 (T): HA 4.464 4.464 4.776 -0.312 RESID 16 (T): H 9.017 9.017 8.344 0.673 RESID 17 (C): HA 4.588 4.588 4.657 -0.069 RESID 17 (C): H 9.050 9.050 8.304 0.746 RESID 18 (S): HA 4.661 4.661 4.793 -0.132 RESID 18 (S): H 8.938 8.938 8.565 0.373 RESID 19 (W): HA 4.107 4.107 4.554 -0.447 RESID 19 (W): H 8.380 8.380 8.049 0.331 RESID 20 (P): HA 3.366 3.366 2.761 0.605 RESID 21 (V): HA 4.236 4.236 4.085 0.151 RESID 21 (V): H 8.226 8.226 7.465 0.761 RESID 22 (C): HA 4.987 4.987 4.860 0.127 RESID 22 (C): H 7.975 7.975 8.129 -0.154 RESID 23 (G): H 8.748 8.748 8.885 -0.137 RESID 24 (H): HA 4.771 4.771 5.216 -0.445 RESID 24 (H): H 8.346 8.346 8.102 0.244 RESID 25 (F): HA 4.461 4.461 4.659 -0.198 RESID 25 (F): H 8.411 8.411 8.884 -0.473 RESID 26 (R): HA 3.879 3.879 4.069 -0.190 RESID 26 (R): H 8.274 8.274 8.291 -0.017 RESID 27 (W): HA 4.677 4.677 4.654 0.023 RESID 27 (W): H 7.699 7.699 7.559 0.140 RESID 28 (G): H 7.922 7.922 8.598 -0.676 N HA C CA CB H RESID 3 (E): ----- -0.290 ----- ----- ----- -0.069 RESID 4 (T): ----- -0.146 ----- ----- ----- -0.117 RESID 5 (C): ----- -0.205 ----- ----- ----- 0.097 RESID 6 (V): ----- 0.201 ----- ----- ----- -0.142 RESID 7 (G): ----- ----- ----- ----- ----- 0.738 RESID 8 (G): ----- ----- ----- ----- ----- 0.274 RESID 9 (T): ----- 0.068 ----- ----- ----- -0.200 RESID 10 (C): ----- 0.130 ----- ----- ----- -0.584 RESID 11 (N): ----- -0.312 ----- ----- ----- -0.027 RESID 12 (T): ----- -0.228 ----- ----- ----- 0.221 RESID 13 (P): ----- -0.132 ----- ----- ----- ----- RESID 14 (G): ----- ----- ----- ----- ----- 0.093 RESID 15 (C): ----- 0.280 ----- ----- ----- -0.076 RESID 16 (T): ----- -0.312 ----- ----- ----- 0.673 RESID 17 (C): ----- -0.069 ----- ----- ----- 0.746 RESID 18 (S): ----- -0.132 ----- ----- ----- 0.373 RESID 19 (W): ----- -0.447 ----- ----- ----- 0.331 RESID 20 (P): ----- 0.605 ----- ----- ----- ----- RESID 21 (V): ----- 0.151 ----- ----- ----- 0.761 RESID 22 (C): ----- 0.127 ----- ----- ----- -0.154 RESID 23 (G): ----- ----- ----- ----- ----- -0.137 RESID 24 (H): ----- -0.445 ----- ----- ----- 0.244 RESID 25 (F): ----- -0.198 ----- ----- ----- -0.473 RESID 26 (R): ----- -0.190 ----- ----- ----- -0.017 RESID 27 (W): ----- 0.023 ----- ----- ----- 0.140 RESID 28 (G): ----- ----- ----- ----- ----- -0.676 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 33 Average Difference: -0.020 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 25 Average Difference: -0.072 +/- 0.391 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.196 8.196 8.316 -0.120 RESID 3 (E): HA 4.519 4.519 4.785 -0.266 RESID 3 (E): H 7.892 7.892 7.846 0.046 RESID 4 (T): HA 4.597 4.597 4.632 -0.035 RESID 4 (T): H 8.143 8.143 8.417 -0.274 RESID 5 (C): HA 4.752 4.752 4.899 -0.147 RESID 5 (C): H 8.564 8.564 8.408 0.156 RESID 6 (V): HA 3.962 3.962 3.760 0.202 RESID 6 (V): H 8.369 8.369 8.242 0.127 RESID 7 (G): H 8.803 8.803 8.271 0.532 RESID 8 (G): H 8.267 8.267 8.115 0.152 RESID 9 (T): HA 4.624 4.624 4.573 0.051 RESID 9 (T): H 7.680 7.680 7.643 0.037 RESID 10 (C): HA 4.745 4.745 4.697 0.048 RESID 10 (C): H 8.068 8.068 8.817 -0.749 RESID 11 (N): HA 4.590 4.590 4.703 -0.113 RESID 11 (N): H 8.739 8.739 8.573 0.166 RESID 12 (T): HA 4.531 4.531 4.729 -0.198 RESID 12 (T): H 7.972 7.972 7.843 0.129 RESID 13 (P): HA 4.226 4.226 4.315 -0.089 RESID 14 (G): H 8.579 8.579 8.476 0.103 RESID 15 (C): HA 4.911 4.911 4.737 0.174 RESID 15 (C): H 7.677 7.677 7.826 -0.149 RESID 16 (T): HA 4.464 4.464 4.649 -0.185 RESID 16 (T): H 9.017 9.017 8.439 0.578 RESID 17 (C): HA 4.588 4.588 4.523 0.065 RESID 17 (C): H 9.050 9.050 8.345 0.705 RESID 18 (S): HA 4.661 4.661 4.789 -0.128 RESID 18 (S): H 8.938 8.938 8.508 0.430 RESID 19 (W): HA 4.107 4.107 4.482 -0.375 RESID 19 (W): H 8.380 8.380 7.760 0.620 RESID 20 (P): HA 3.366 3.366 2.705 0.661 RESID 21 (V): HA 4.236 4.236 3.883 0.353 RESID 21 (V): H 8.226 8.226 7.535 0.691 RESID 22 (C): HA 4.987 4.987 4.859 0.128 RESID 22 (C): H 7.975 7.975 8.166 -0.191 RESID 23 (G): H 8.748 8.748 8.832 -0.084 RESID 24 (H): HA 4.771 4.771 5.063 -0.292 RESID 24 (H): H 8.346 8.346 7.831 0.515 RESID 25 (F): HA 4.461 4.461 4.600 -0.139 RESID 25 (F): H 8.411 8.411 8.802 -0.391 RESID 26 (R): HA 3.879 3.879 4.134 -0.255 RESID 26 (R): H 8.274 8.274 8.279 -0.005 RESID 27 (W): HA 4.677 4.677 4.571 0.106 RESID 27 (W): H 7.699 7.699 7.428 0.271 RESID 28 (G): H 7.922 7.922 8.781 -0.859 N HA C CA CB H RESID 3 (E): ----- -0.266 ----- ----- ----- 0.046 RESID 4 (T): ----- -0.035 ----- ----- ----- -0.274 RESID 5 (C): ----- -0.147 ----- ----- ----- 0.156 RESID 6 (V): ----- 0.202 ----- ----- ----- 0.127 RESID 7 (G): ----- ----- ----- ----- ----- 0.532 RESID 8 (G): ----- ----- ----- ----- ----- 0.152 RESID 9 (T): ----- 0.051 ----- ----- ----- 0.037 RESID 10 (C): ----- 0.048 ----- ----- ----- -0.749 RESID 11 (N): ----- -0.113 ----- ----- ----- 0.166 RESID 12 (T): ----- -0.198 ----- ----- ----- 0.129 RESID 13 (P): ----- -0.089 ----- ----- ----- ----- RESID 14 (G): ----- ----- ----- ----- ----- 0.103 RESID 15 (C): ----- 0.174 ----- ----- ----- -0.149 RESID 16 (T): ----- -0.185 ----- ----- ----- 0.578 RESID 17 (C): ----- 0.065 ----- ----- ----- 0.705 RESID 18 (S): ----- -0.128 ----- ----- ----- 0.430 RESID 19 (W): ----- -0.375 ----- ----- ----- 0.620 RESID 20 (P): ----- 0.661 ----- ----- ----- ----- RESID 21 (V): ----- 0.353 ----- ----- ----- 0.691 RESID 22 (C): ----- 0.128 ----- ----- ----- -0.191 RESID 23 (G): ----- ----- ----- ----- ----- -0.084 RESID 24 (H): ----- -0.292 ----- ----- ----- 0.515 RESID 25 (F): ----- -0.139 ----- ----- ----- -0.391 RESID 26 (R): ----- -0.255 ----- ----- ----- -0.005 RESID 27 (W): ----- 0.106 ----- ----- ----- 0.271 RESID 28 (G): ----- ----- ----- ----- ----- -0.859 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 33 Average Difference: -0.048 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 25 Average Difference: -0.097 +/- 0.408 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.196 8.196 8.565 -0.369 RESID 3 (E): HA 4.519 4.519 4.691 -0.172 RESID 3 (E): H 7.892 7.892 7.791 0.101 RESID 4 (T): HA 4.597 4.597 4.452 0.145 RESID 4 (T): H 8.143 8.143 8.250 -0.107 RESID 5 (C): HA 4.752 4.752 4.686 0.066 RESID 5 (C): H 8.564 8.564 8.693 -0.129 RESID 6 (V): HA 3.962 3.962 3.559 0.403 RESID 6 (V): H 8.369 8.369 7.545 0.824 RESID 7 (G): H 8.803 8.803 8.193 0.610 RESID 8 (G): H 8.267 8.267 8.042 0.225 RESID 9 (T): HA 4.624 4.624 4.544 0.080 RESID 9 (T): H 7.680 7.680 7.893 -0.213 RESID 10 (C): HA 4.745 4.745 4.776 -0.031 RESID 10 (C): H 8.068 8.068 8.231 -0.163 RESID 11 (N): HA 4.590 4.590 4.667 -0.077 RESID 11 (N): H 8.739 8.739 8.215 0.524 RESID 12 (T): HA 4.531 4.531 4.781 -0.250 RESID 12 (T): H 7.972 7.972 7.948 0.024 RESID 13 (P): HA 4.226 4.226 4.347 -0.121 RESID 14 (G): H 8.579 8.579 8.487 0.092 RESID 15 (C): HA 4.911 4.911 4.773 0.138 RESID 15 (C): H 7.677 7.677 7.852 -0.175 RESID 16 (T): HA 4.464 4.464 4.673 -0.209 RESID 16 (T): H 9.017 9.017 8.104 0.913 RESID 17 (C): HA 4.588 4.588 4.723 -0.135 RESID 17 (C): H 9.050 9.050 8.793 0.257 RESID 18 (S): HA 4.661 4.661 4.717 -0.056 RESID 18 (S): H 8.938 8.938 8.427 0.511 RESID 19 (W): HA 4.107 4.107 4.533 -0.426 RESID 19 (W): H 8.380 8.380 8.007 0.373 RESID 20 (P): HA 3.366 3.366 2.746 0.620 RESID 21 (V): HA 4.236 4.236 4.101 0.135 RESID 21 (V): H 8.226 8.226 7.560 0.666 RESID 22 (C): HA 4.987 4.987 4.723 0.264 RESID 22 (C): H 7.975 7.975 8.080 -0.105 RESID 23 (G): H 8.748 8.748 8.796 -0.048 RESID 24 (H): HA 4.771 4.771 4.972 -0.201 RESID 24 (H): H 8.346 8.346 8.135 0.211 RESID 25 (F): HA 4.461 4.461 4.578 -0.117 RESID 25 (F): H 8.411 8.411 8.760 -0.349 RESID 26 (R): HA 3.879 3.879 4.098 -0.219 RESID 26 (R): H 8.274 8.274 8.279 -0.005 RESID 27 (W): HA 4.677 4.677 4.542 0.135 RESID 27 (W): H 7.699 7.699 7.538 0.161 RESID 28 (G): H 7.922 7.922 8.705 -0.783 N HA C CA CB H RESID 3 (E): ----- -0.172 ----- ----- ----- 0.101 RESID 4 (T): ----- 0.145 ----- ----- ----- -0.107 RESID 5 (C): ----- 0.066 ----- ----- ----- -0.129 RESID 6 (V): ----- 0.403 ----- ----- ----- 0.824 RESID 7 (G): ----- ----- ----- ----- ----- 0.610 RESID 8 (G): ----- ----- ----- ----- ----- 0.225 RESID 9 (T): ----- 0.080 ----- ----- ----- -0.213 RESID 10 (C): ----- -0.031 ----- ----- ----- -0.163 RESID 11 (N): ----- -0.077 ----- ----- ----- 0.524 RESID 12 (T): ----- -0.250 ----- ----- ----- 0.024 RESID 13 (P): ----- -0.121 ----- ----- ----- ----- RESID 14 (G): ----- ----- ----- ----- ----- 0.092 RESID 15 (C): ----- 0.138 ----- ----- ----- -0.175 RESID 16 (T): ----- -0.209 ----- ----- ----- 0.913 RESID 17 (C): ----- -0.135 ----- ----- ----- 0.257 RESID 18 (S): ----- -0.056 ----- ----- ----- 0.511 RESID 19 (W): ----- -0.426 ----- ----- ----- 0.373 RESID 20 (P): ----- 0.620 ----- ----- ----- ----- RESID 21 (V): ----- 0.135 ----- ----- ----- 0.666 RESID 22 (C): ----- 0.264 ----- ----- ----- -0.105 RESID 23 (G): ----- ----- ----- ----- ----- -0.048 RESID 24 (H): ----- -0.201 ----- ----- ----- 0.211 RESID 25 (F): ----- -0.117 ----- ----- ----- -0.349 RESID 26 (R): ----- -0.219 ----- ----- ----- -0.005 RESID 27 (W): ----- 0.135 ----- ----- ----- 0.161 RESID 28 (G): ----- ----- ----- ----- ----- -0.783 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 33 Average Difference: -0.045 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 25 Average Difference: -0.122 +/- 0.401 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.196 8.196 8.354 -0.158 RESID 3 (E): HA 4.519 4.519 4.847 -0.328 RESID 3 (E): H 7.892 7.892 8.009 -0.117 RESID 4 (T): HA 4.597 4.597 4.616 -0.019 RESID 4 (T): H 8.143 8.143 8.490 -0.347 RESID 5 (C): HA 4.752 4.752 4.947 -0.195 RESID 5 (C): H 8.564 8.564 8.301 0.263 RESID 6 (V): HA 3.962 3.962 3.766 0.196 RESID 6 (V): H 8.369 8.369 8.073 0.296 RESID 7 (G): H 8.803 8.803 8.243 0.560 RESID 8 (G): H 8.267 8.267 8.026 0.241 RESID 9 (T): HA 4.624 4.624 4.527 0.097 RESID 9 (T): H 7.680 7.680 7.842 -0.162 RESID 10 (C): HA 4.745 4.745 4.653 0.092 RESID 10 (C): H 8.068 8.068 8.681 -0.613 RESID 11 (N): HA 4.590 4.590 4.736 -0.146 RESID 11 (N): H 8.739 8.739 8.562 0.177 RESID 12 (T): HA 4.531 4.531 4.714 -0.183 RESID 12 (T): H 7.972 7.972 7.845 0.127 RESID 13 (P): HA 4.226 4.226 4.318 -0.092 RESID 14 (G): H 8.579 8.579 8.474 0.105 RESID 15 (C): HA 4.911 4.911 4.724 0.187 RESID 15 (C): H 7.677 7.677 7.834 -0.157 RESID 16 (T): HA 4.464 4.464 4.668 -0.204 RESID 16 (T): H 9.017 9.017 8.504 0.513 RESID 17 (C): HA 4.588 4.588 4.468 0.120 RESID 17 (C): H 9.050 9.050 8.419 0.631 RESID 18 (S): HA 4.661 4.661 4.751 -0.090 RESID 18 (S): H 8.938 8.938 8.583 0.355 RESID 19 (W): HA 4.107 4.107 4.526 -0.419 RESID 19 (W): H 8.380 8.380 7.796 0.584 RESID 20 (P): HA 3.366 3.366 2.689 0.677 RESID 21 (V): HA 4.236 4.236 3.855 0.381 RESID 21 (V): H 8.226 8.226 7.470 0.756 RESID 22 (C): HA 4.987 4.987 4.818 0.169 RESID 22 (C): H 7.975 7.975 8.187 -0.212 RESID 23 (G): H 8.748 8.748 8.757 -0.009 RESID 24 (H): HA 4.771 4.771 5.227 -0.456 RESID 24 (H): H 8.346 8.346 7.971 0.375 RESID 25 (F): HA 4.461 4.461 4.594 -0.133 RESID 25 (F): H 8.411 8.411 8.853 -0.442 RESID 26 (R): HA 3.879 3.879 4.094 -0.215 RESID 26 (R): H 8.274 8.274 8.311 -0.037 RESID 27 (W): HA 4.677 4.677 4.554 0.123 RESID 27 (W): H 7.699 7.699 7.538 0.161 RESID 28 (G): H 7.922 7.922 8.714 -0.792 N HA C CA CB H RESID 3 (E): ----- -0.328 ----- ----- ----- -0.117 RESID 4 (T): ----- -0.019 ----- ----- ----- -0.347 RESID 5 (C): ----- -0.195 ----- ----- ----- 0.263 RESID 6 (V): ----- 0.196 ----- ----- ----- 0.296 RESID 7 (G): ----- ----- ----- ----- ----- 0.560 RESID 8 (G): ----- ----- ----- ----- ----- 0.241 RESID 9 (T): ----- 0.097 ----- ----- ----- -0.162 RESID 10 (C): ----- 0.092 ----- ----- ----- -0.613 RESID 11 (N): ----- -0.146 ----- ----- ----- 0.177 RESID 12 (T): ----- -0.183 ----- ----- ----- 0.127 RESID 13 (P): ----- -0.092 ----- ----- ----- ----- RESID 14 (G): ----- ----- ----- ----- ----- 0.105 RESID 15 (C): ----- 0.187 ----- ----- ----- -0.157 RESID 16 (T): ----- -0.204 ----- ----- ----- 0.513 RESID 17 (C): ----- 0.120 ----- ----- ----- 0.631 RESID 18 (S): ----- -0.090 ----- ----- ----- 0.355 RESID 19 (W): ----- -0.419 ----- ----- ----- 0.584 RESID 20 (P): ----- 0.677 ----- ----- ----- ----- RESID 21 (V): ----- 0.381 ----- ----- ----- 0.756 RESID 22 (C): ----- 0.169 ----- ----- ----- -0.212 RESID 23 (G): ----- ----- ----- ----- ----- -0.009 RESID 24 (H): ----- -0.456 ----- ----- ----- 0.375 RESID 25 (F): ----- -0.133 ----- ----- ----- -0.442 RESID 26 (R): ----- -0.215 ----- ----- ----- -0.037 RESID 27 (W): ----- 0.123 ----- ----- ----- 0.161 RESID 28 (G): ----- ----- ----- ----- ----- -0.792 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 33 Average Difference: -0.051 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 25 Average Difference: -0.084 +/- 0.394 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.196 8.196 8.251 -0.055 RESID 3 (E): HA 4.519 4.519 4.818 -0.299 RESID 3 (E): H 7.892 7.892 7.842 0.050 RESID 4 (T): HA 4.597 4.597 4.580 0.017 RESID 4 (T): H 8.143 8.143 8.259 -0.116 RESID 5 (C): HA 4.752 4.752 4.922 -0.170 RESID 5 (C): H 8.564 8.564 8.451 0.113 RESID 6 (V): HA 3.962 3.962 3.603 0.359 RESID 6 (V): H 8.369 8.369 7.612 0.757 RESID 7 (G): H 8.803 8.803 8.285 0.518 RESID 8 (G): H 8.267 8.267 8.182 0.085 RESID 9 (T): HA 4.624 4.624 4.549 0.075 RESID 9 (T): H 7.680 7.680 7.681 -0.001 RESID 10 (C): HA 4.745 4.745 4.668 0.077 RESID 10 (C): H 8.068 8.068 8.565 -0.497 RESID 11 (N): HA 4.590 4.590 4.641 -0.051 RESID 11 (N): H 8.739 8.739 8.267 0.472 RESID 12 (T): HA 4.531 4.531 4.779 -0.248 RESID 12 (T): H 7.972 7.972 8.106 -0.134 RESID 13 (P): HA 4.226 4.226 4.348 -0.122 RESID 14 (G): H 8.579 8.579 8.444 0.135 RESID 15 (C): HA 4.911 4.911 4.567 0.344 RESID 15 (C): H 7.677 7.677 7.803 -0.126 RESID 16 (T): HA 4.464 4.464 4.694 -0.230 RESID 16 (T): H 9.017 9.017 8.419 0.598 RESID 17 (C): HA 4.588 4.588 4.503 0.085 RESID 17 (C): H 9.050 9.050 8.354 0.696 RESID 18 (S): HA 4.661 4.661 4.850 -0.189 RESID 18 (S): H 8.938 8.938 8.561 0.377 RESID 19 (W): HA 4.107 4.107 4.601 -0.494 RESID 19 (W): H 8.380 8.380 7.657 0.723 RESID 20 (P): HA 3.366 3.366 2.721 0.645 RESID 21 (V): HA 4.236 4.236 4.122 0.114 RESID 21 (V): H 8.226 8.226 7.436 0.789 RESID 22 (C): HA 4.987 4.987 4.881 0.106 RESID 22 (C): H 7.975 7.975 8.259 -0.284 RESID 23 (G): H 8.748 8.748 8.880 -0.132 RESID 24 (H): HA 4.771 4.771 5.216 -0.445 RESID 24 (H): H 8.346 8.346 8.073 0.273 RESID 25 (F): HA 4.461 4.461 4.749 -0.288 RESID 25 (F): H 8.411 8.411 8.932 -0.521 RESID 26 (R): HA 3.879 3.879 3.883 -0.004 RESID 26 (R): H 8.274 8.274 8.474 -0.200 RESID 27 (W): HA 4.677 4.677 4.563 0.114 RESID 27 (W): H 7.699 7.699 7.884 -0.185 RESID 28 (G): H 7.922 7.922 8.496 -0.574 N HA C CA CB H RESID 3 (E): ----- -0.299 ----- ----- ----- 0.050 RESID 4 (T): ----- 0.017 ----- ----- ----- -0.116 RESID 5 (C): ----- -0.170 ----- ----- ----- 0.113 RESID 6 (V): ----- 0.359 ----- ----- ----- 0.757 RESID 7 (G): ----- ----- ----- ----- ----- 0.518 RESID 8 (G): ----- ----- ----- ----- ----- 0.085 RESID 9 (T): ----- 0.075 ----- ----- ----- -0.001 RESID 10 (C): ----- 0.077 ----- ----- ----- -0.497 RESID 11 (N): ----- -0.051 ----- ----- ----- 0.472 RESID 12 (T): ----- -0.248 ----- ----- ----- -0.134 RESID 13 (P): ----- -0.122 ----- ----- ----- ----- RESID 14 (G): ----- ----- ----- ----- ----- 0.135 RESID 15 (C): ----- 0.344 ----- ----- ----- -0.126 RESID 16 (T): ----- -0.230 ----- ----- ----- 0.598 RESID 17 (C): ----- 0.085 ----- ----- ----- 0.696 RESID 18 (S): ----- -0.189 ----- ----- ----- 0.377 RESID 19 (W): ----- -0.494 ----- ----- ----- 0.723 RESID 20 (P): ----- 0.645 ----- ----- ----- ----- RESID 21 (V): ----- 0.114 ----- ----- ----- 0.789 RESID 22 (C): ----- 0.106 ----- ----- ----- -0.284 RESID 23 (G): ----- ----- ----- ----- ----- -0.132 RESID 24 (H): ----- -0.445 ----- ----- ----- 0.273 RESID 25 (F): ----- -0.288 ----- ----- ----- -0.521 RESID 26 (R): ----- -0.004 ----- ----- ----- -0.200 RESID 27 (W): ----- 0.114 ----- ----- ----- -0.185 RESID 28 (G): ----- ----- ----- ----- ----- -0.574 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 33 Average Difference: -0.023 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 25 Average Difference: -0.111 +/- 0.412 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.196 8.196 8.328 -0.132 RESID 3 (E): HA 4.519 4.519 4.782 -0.263 RESID 3 (E): H 7.892 7.892 7.794 0.098 RESID 4 (T): HA 4.597 4.597 4.459 0.138 RESID 4 (T): H 8.143 8.143 8.214 -0.071 RESID 5 (C): HA 4.752 4.752 4.793 -0.041 RESID 5 (C): H 8.564 8.564 8.618 -0.054 RESID 6 (V): HA 3.962 3.962 3.421 0.541 RESID 6 (V): H 8.369 8.369 8.073 0.296 RESID 7 (G): H 8.803 8.803 8.082 0.721 RESID 8 (G): H 8.267 8.267 8.287 -0.020 RESID 9 (T): HA 4.624 4.624 4.549 0.075 RESID 9 (T): H 7.680 7.680 7.927 -0.247 RESID 10 (C): HA 4.745 4.745 4.613 0.132 RESID 10 (C): H 8.068 8.068 8.414 -0.346 RESID 11 (N): HA 4.590 4.590 4.886 -0.296 RESID 11 (N): H 8.739 8.739 8.423 0.316 RESID 12 (T): HA 4.531 4.531 4.727 -0.196 RESID 12 (T): H 7.972 7.972 8.197 -0.225 RESID 13 (P): HA 4.226 4.226 4.389 -0.163 RESID 14 (G): H 8.579 8.579 8.605 -0.026 RESID 15 (C): HA 4.911 4.911 4.784 0.127 RESID 15 (C): H 7.677 7.677 7.896 -0.219 RESID 16 (T): HA 4.464 4.464 4.568 -0.104 RESID 16 (T): H 9.017 9.017 7.931 1.086 RESID 17 (C): HA 4.588 4.588 4.652 -0.064 RESID 17 (C): H 9.050 9.050 8.254 0.796 RESID 18 (S): HA 4.661 4.661 4.812 -0.151 RESID 18 (S): H 8.938 8.938 8.544 0.394 RESID 19 (W): HA 4.107 4.107 4.532 -0.425 RESID 19 (W): H 8.380 8.380 7.615 0.765 RESID 20 (P): HA 3.366 3.366 2.768 0.598 RESID 21 (V): HA 4.236 4.236 3.864 0.372 RESID 21 (V): H 8.226 8.226 7.393 0.833 RESID 22 (C): HA 4.987 4.987 5.097 -0.110 RESID 22 (C): H 7.975 7.975 8.066 -0.091 RESID 23 (G): H 8.748 8.748 8.771 -0.023 RESID 24 (H): HA 4.771 4.771 4.429 0.342 RESID 24 (H): H 8.346 8.346 8.066 0.280 RESID 25 (F): HA 4.461 4.461 4.749 -0.288 RESID 25 (F): H 8.411 8.411 8.040 0.371 RESID 26 (R): HA 3.879 3.879 4.102 -0.223 RESID 26 (R): H 8.274 8.274 8.110 0.164 RESID 27 (W): HA 4.677 4.677 4.628 0.049 RESID 27 (W): H 7.699 7.699 7.501 0.198 RESID 28 (G): H 7.922 7.922 8.562 -0.640 N HA C CA CB H RESID 3 (E): ----- -0.263 ----- ----- ----- 0.098 RESID 4 (T): ----- 0.138 ----- ----- ----- -0.071 RESID 5 (C): ----- -0.041 ----- ----- ----- -0.054 RESID 6 (V): ----- 0.541 ----- ----- ----- 0.296 RESID 7 (G): ----- ----- ----- ----- ----- 0.721 RESID 8 (G): ----- ----- ----- ----- ----- -0.020 RESID 9 (T): ----- 0.075 ----- ----- ----- -0.247 RESID 10 (C): ----- 0.132 ----- ----- ----- -0.346 RESID 11 (N): ----- -0.296 ----- ----- ----- 0.316 RESID 12 (T): ----- -0.196 ----- ----- ----- -0.225 RESID 13 (P): ----- -0.163 ----- ----- ----- ----- RESID 14 (G): ----- ----- ----- ----- ----- -0.026 RESID 15 (C): ----- 0.127 ----- ----- ----- -0.219 RESID 16 (T): ----- -0.104 ----- ----- ----- 1.086 RESID 17 (C): ----- -0.064 ----- ----- ----- 0.796 RESID 18 (S): ----- -0.151 ----- ----- ----- 0.394 RESID 19 (W): ----- -0.425 ----- ----- ----- 0.765 RESID 20 (P): ----- 0.598 ----- ----- ----- ----- RESID 21 (V): ----- 0.372 ----- ----- ----- 0.833 RESID 22 (C): ----- -0.110 ----- ----- ----- -0.091 RESID 23 (G): ----- ----- ----- ----- ----- -0.023 RESID 24 (H): ----- 0.342 ----- ----- ----- 0.280 RESID 25 (F): ----- -0.288 ----- ----- ----- 0.371 RESID 26 (R): ----- -0.223 ----- ----- ----- 0.164 RESID 27 (W): ----- 0.049 ----- ----- ----- 0.198 RESID 28 (G): ----- ----- ----- ----- ----- -0.640 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 33 Average Difference: -0.067 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 25 Average Difference: -0.169 +/- 0.421 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.196 8.196 8.403 -0.207 RESID 3 (E): HA 4.519 4.519 4.596 -0.077 RESID 3 (E): H 7.892 7.892 8.189 -0.297 RESID 4 (T): HA 4.597 4.597 4.467 0.130 RESID 4 (T): H 8.143 8.143 8.179 -0.036 RESID 5 (C): HA 4.752 4.752 4.882 -0.130 RESID 5 (C): H 8.564 8.564 8.680 -0.116 RESID 6 (V): HA 3.962 3.962 3.490 0.472 RESID 6 (V): H 8.369 8.369 7.468 0.901 RESID 7 (G): H 8.803 8.803 8.365 0.438 RESID 8 (G): H 8.267 8.267 7.979 0.288 RESID 9 (T): HA 4.624 4.624 4.593 0.031 RESID 9 (T): H 7.680 7.680 7.773 -0.093 RESID 10 (C): HA 4.745 4.745 4.803 -0.058 RESID 10 (C): H 8.068 8.068 8.622 -0.554 RESID 11 (N): HA 4.590 4.590 4.489 0.101 RESID 11 (N): H 8.739 8.739 8.330 0.409 RESID 12 (T): HA 4.531 4.531 4.748 -0.217 RESID 12 (T): H 7.972 7.972 7.942 0.030 RESID 13 (P): HA 4.226 4.226 4.335 -0.109 RESID 14 (G): H 8.579 8.579 8.522 0.057 RESID 15 (C): HA 4.911 4.911 4.667 0.244 RESID 15 (C): H 7.677 7.677 7.880 -0.203 RESID 16 (T): HA 4.464 4.464 4.625 -0.161 RESID 16 (T): H 9.017 9.017 8.231 0.786 RESID 17 (C): HA 4.588 4.588 4.716 -0.128 RESID 17 (C): H 9.050 9.050 8.376 0.674 RESID 18 (S): HA 4.661 4.661 4.735 -0.074 RESID 18 (S): H 8.938 8.938 8.554 0.384 RESID 19 (W): HA 4.107 4.107 4.523 -0.416 RESID 19 (W): H 8.380 8.380 7.716 0.664 RESID 20 (P): HA 3.366 3.366 2.624 0.742 RESID 21 (V): HA 4.236 4.236 3.940 0.296 RESID 21 (V): H 8.226 8.226 7.469 0.757 RESID 22 (C): HA 4.987 4.987 4.810 0.177 RESID 22 (C): H 7.975 7.975 8.120 -0.145 RESID 23 (G): H 8.748 8.748 8.898 -0.150 RESID 24 (H): HA 4.771 4.771 4.990 -0.219 RESID 24 (H): H 8.346 8.346 8.184 0.162 RESID 25 (F): HA 4.461 4.461 4.578 -0.117 RESID 25 (F): H 8.411 8.411 8.774 -0.363 RESID 26 (R): HA 3.879 3.879 4.095 -0.216 RESID 26 (R): H 8.274 8.274 8.223 0.051 RESID 27 (W): HA 4.677 4.677 4.595 0.082 RESID 27 (W): H 7.699 7.699 7.531 0.168 RESID 28 (G): H 7.922 7.922 8.677 -0.755 N HA C CA CB H RESID 3 (E): ----- -0.077 ----- ----- ----- -0.297 RESID 4 (T): ----- 0.130 ----- ----- ----- -0.036 RESID 5 (C): ----- -0.130 ----- ----- ----- -0.116 RESID 6 (V): ----- 0.472 ----- ----- ----- 0.901 RESID 7 (G): ----- ----- ----- ----- ----- 0.438 RESID 8 (G): ----- ----- ----- ----- ----- 0.288 RESID 9 (T): ----- 0.031 ----- ----- ----- -0.093 RESID 10 (C): ----- -0.058 ----- ----- ----- -0.554 RESID 11 (N): ----- 0.101 ----- ----- ----- 0.409 RESID 12 (T): ----- -0.217 ----- ----- ----- 0.030 RESID 13 (P): ----- -0.109 ----- ----- ----- ----- RESID 14 (G): ----- ----- ----- ----- ----- 0.057 RESID 15 (C): ----- 0.244 ----- ----- ----- -0.203 RESID 16 (T): ----- -0.161 ----- ----- ----- 0.786 RESID 17 (C): ----- -0.128 ----- ----- ----- 0.674 RESID 18 (S): ----- -0.074 ----- ----- ----- 0.384 RESID 19 (W): ----- -0.416 ----- ----- ----- 0.664 RESID 20 (P): ----- 0.742 ----- ----- ----- ----- RESID 21 (V): ----- 0.296 ----- ----- ----- 0.757 RESID 22 (C): ----- 0.177 ----- ----- ----- -0.145 RESID 23 (G): ----- ----- ----- ----- ----- -0.150 RESID 24 (H): ----- -0.219 ----- ----- ----- 0.162 RESID 25 (F): ----- -0.117 ----- ----- ----- -0.363 RESID 26 (R): ----- -0.216 ----- ----- ----- 0.051 RESID 27 (W): ----- 0.082 ----- ----- ----- 0.168 RESID 28 (G): ----- ----- ----- ----- ----- -0.755 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 33 Average Difference: -0.049 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 25 Average Difference: -0.114 +/- 0.432 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.196 8.196 8.052 0.144 RESID 3 (E): HA 4.519 4.519 4.810 -0.291 RESID 3 (E): H 7.892 7.892 7.815 0.077 RESID 4 (T): HA 4.597 4.597 4.582 0.015 RESID 4 (T): H 8.143 8.143 8.299 -0.156 RESID 5 (C): HA 4.752 4.752 4.935 -0.183 RESID 5 (C): H 8.564 8.564 8.462 0.102 RESID 6 (V): HA 3.962 3.962 3.702 0.260 RESID 6 (V): H 8.369 8.369 7.811 0.558 RESID 7 (G): H 8.803 8.803 8.263 0.540 RESID 8 (G): H 8.267 8.267 8.122 0.145 RESID 9 (T): HA 4.624 4.624 4.523 0.101 RESID 9 (T): H 7.680 7.680 7.697 -0.017 RESID 10 (C): HA 4.745 4.745 4.657 0.088 RESID 10 (C): H 8.068 8.068 8.755 -0.687 RESID 11 (N): HA 4.590 4.590 4.767 -0.177 RESID 11 (N): H 8.739 8.739 8.698 0.041 RESID 12 (T): HA 4.531 4.531 4.781 -0.250 RESID 12 (T): H 7.972 7.972 8.077 -0.105 RESID 13 (P): HA 4.226 4.226 4.347 -0.121 RESID 14 (G): H 8.579 8.579 8.452 0.127 RESID 15 (C): HA 4.911 4.911 4.499 0.412 RESID 15 (C): H 7.677 7.677 7.921 -0.244 RESID 16 (T): HA 4.464 4.464 4.594 -0.130 RESID 16 (T): H 9.017 9.017 7.951 1.066 RESID 17 (C): HA 4.588 4.588 4.154 0.434 RESID 17 (C): H 9.050 9.050 8.925 0.125 RESID 18 (S): HA 4.661 4.661 4.753 -0.092 RESID 18 (S): H 8.938 8.938 8.486 0.452 RESID 19 (W): HA 4.107 4.107 4.521 -0.414 RESID 19 (W): H 8.380 8.380 7.884 0.496 RESID 20 (P): HA 3.366 3.366 2.702 0.664 RESID 21 (V): HA 4.236 4.236 4.103 0.133 RESID 21 (V): H 8.226 8.226 7.497 0.729 RESID 22 (C): HA 4.987 4.987 4.734 0.253 RESID 22 (C): H 7.975 7.975 8.182 -0.207 RESID 23 (G): H 8.748 8.748 8.791 -0.043 RESID 24 (H): HA 4.771 4.771 4.407 0.364 RESID 24 (H): H 8.346 8.346 7.842 0.504 RESID 25 (F): HA 4.461 4.461 4.719 -0.258 RESID 25 (F): H 8.411 8.411 8.021 0.390 RESID 26 (R): HA 3.879 3.879 4.092 -0.213 RESID 26 (R): H 8.274 8.274 8.278 -0.004 RESID 27 (W): HA 4.677 4.677 4.636 0.041 RESID 27 (W): H 7.699 7.699 7.499 0.200 RESID 28 (G): H 7.922 7.922 8.671 -0.749 N HA C CA CB H RESID 3 (E): ----- -0.291 ----- ----- ----- 0.077 RESID 4 (T): ----- 0.015 ----- ----- ----- -0.156 RESID 5 (C): ----- -0.183 ----- ----- ----- 0.102 RESID 6 (V): ----- 0.260 ----- ----- ----- 0.558 RESID 7 (G): ----- ----- ----- ----- ----- 0.540 RESID 8 (G): ----- ----- ----- ----- ----- 0.145 RESID 9 (T): ----- 0.101 ----- ----- ----- -0.017 RESID 10 (C): ----- 0.088 ----- ----- ----- -0.687 RESID 11 (N): ----- -0.177 ----- ----- ----- 0.041 RESID 12 (T): ----- -0.250 ----- ----- ----- -0.105 RESID 13 (P): ----- -0.121 ----- ----- ----- ----- RESID 14 (G): ----- ----- ----- ----- ----- 0.127 RESID 15 (C): ----- 0.412 ----- ----- ----- -0.244 RESID 16 (T): ----- -0.130 ----- ----- ----- 1.066 RESID 17 (C): ----- 0.434 ----- ----- ----- 0.125 RESID 18 (S): ----- -0.092 ----- ----- ----- 0.452 RESID 19 (W): ----- -0.414 ----- ----- ----- 0.496 RESID 20 (P): ----- 0.664 ----- ----- ----- ----- RESID 21 (V): ----- 0.133 ----- ----- ----- 0.729 RESID 22 (C): ----- 0.253 ----- ----- ----- -0.207 RESID 23 (G): ----- ----- ----- ----- ----- -0.043 RESID 24 (H): ----- 0.364 ----- ----- ----- 0.504 RESID 25 (F): ----- -0.258 ----- ----- ----- 0.390 RESID 26 (R): ----- -0.213 ----- ----- ----- -0.004 RESID 27 (W): ----- 0.041 ----- ----- ----- 0.200 RESID 28 (G): ----- ----- ----- ----- ----- -0.749 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 33 Average Difference: -0.076 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 25 Average Difference: -0.139 +/- 0.406 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.196 8.196 8.432 -0.236 RESID 3 (E): HA 4.519 4.519 4.771 -0.252 RESID 3 (E): H 7.892 7.892 7.769 0.123 RESID 4 (T): HA 4.597 4.597 4.572 0.025 RESID 4 (T): H 8.143 8.143 8.294 -0.151 RESID 5 (C): HA 4.752 4.752 4.969 -0.217 RESID 5 (C): H 8.564 8.564 8.476 0.088 RESID 6 (V): HA 3.962 3.962 3.606 0.356 RESID 6 (V): H 8.369 8.369 7.856 0.513 RESID 7 (G): H 8.803 8.803 8.401 0.402 RESID 8 (G): H 8.267 8.267 8.088 0.179 RESID 9 (T): HA 4.624 4.624 4.543 0.081 RESID 9 (T): H 7.680 7.680 7.672 0.008 RESID 10 (C): HA 4.745 4.745 4.589 0.156 RESID 10 (C): H 8.068 8.068 8.621 -0.553 RESID 11 (N): HA 4.590 4.590 4.634 -0.044 RESID 11 (N): H 8.739 8.739 8.434 0.305 RESID 12 (T): HA 4.531 4.531 4.754 -0.223 RESID 12 (T): H 7.972 7.972 7.984 -0.012 RESID 13 (P): HA 4.226 4.226 4.318 -0.092 RESID 14 (G): H 8.579 8.579 8.455 0.124 RESID 15 (C): HA 4.911 4.911 4.702 0.209 RESID 15 (C): H 7.677 7.677 7.851 -0.174 RESID 16 (T): HA 4.464 4.464 4.607 -0.143 RESID 16 (T): H 9.017 9.017 8.315 0.702 RESID 17 (C): HA 4.588 4.588 4.375 0.213 RESID 17 (C): H 9.050 9.050 8.413 0.637 RESID 18 (S): HA 4.661 4.661 4.839 -0.178 RESID 18 (S): H 8.938 8.938 8.540 0.398 RESID 19 (W): HA 4.107 4.107 4.549 -0.442 RESID 19 (W): H 8.380 8.380 7.703 0.677 RESID 20 (P): HA 3.366 3.366 2.667 0.699 RESID 21 (V): HA 4.236 4.236 4.119 0.117 RESID 21 (V): H 8.226 8.226 7.434 0.792 RESID 22 (C): HA 4.987 4.987 4.822 0.165 RESID 22 (C): H 7.975 7.975 8.246 -0.271 RESID 23 (G): H 8.748 8.748 8.845 -0.097 RESID 24 (H): HA 4.771 4.771 4.515 0.256 RESID 24 (H): H 8.346 8.346 7.818 0.528 RESID 25 (F): HA 4.461 4.461 4.755 -0.294 RESID 25 (F): H 8.411 8.411 8.038 0.373 RESID 26 (R): HA 3.879 3.879 4.138 -0.259 RESID 26 (R): H 8.274 8.274 8.148 0.126 RESID 27 (W): HA 4.677 4.677 4.628 0.049 RESID 27 (W): H 7.699 7.699 7.499 0.200 RESID 28 (G): H 7.922 7.922 8.630 -0.708 N HA C CA CB H RESID 3 (E): ----- -0.252 ----- ----- ----- 0.123 RESID 4 (T): ----- 0.025 ----- ----- ----- -0.151 RESID 5 (C): ----- -0.217 ----- ----- ----- 0.088 RESID 6 (V): ----- 0.356 ----- ----- ----- 0.513 RESID 7 (G): ----- ----- ----- ----- ----- 0.402 RESID 8 (G): ----- ----- ----- ----- ----- 0.179 RESID 9 (T): ----- 0.081 ----- ----- ----- 0.008 RESID 10 (C): ----- 0.156 ----- ----- ----- -0.553 RESID 11 (N): ----- -0.044 ----- ----- ----- 0.305 RESID 12 (T): ----- -0.223 ----- ----- ----- -0.012 RESID 13 (P): ----- -0.092 ----- ----- ----- ----- RESID 14 (G): ----- ----- ----- ----- ----- 0.124 RESID 15 (C): ----- 0.209 ----- ----- ----- -0.174 RESID 16 (T): ----- -0.143 ----- ----- ----- 0.702 RESID 17 (C): ----- 0.213 ----- ----- ----- 0.637 RESID 18 (S): ----- -0.178 ----- ----- ----- 0.398 RESID 19 (W): ----- -0.442 ----- ----- ----- 0.677 RESID 20 (P): ----- 0.699 ----- ----- ----- ----- RESID 21 (V): ----- 0.117 ----- ----- ----- 0.792 RESID 22 (C): ----- 0.165 ----- ----- ----- -0.271 RESID 23 (G): ----- ----- ----- ----- ----- -0.097 RESID 24 (H): ----- 0.256 ----- ----- ----- 0.528 RESID 25 (F): ----- -0.294 ----- ----- ----- 0.373 RESID 26 (R): ----- -0.259 ----- ----- ----- 0.126 RESID 27 (W): ----- 0.049 ----- ----- ----- 0.200 RESID 28 (G): ----- ----- ----- ----- ----- -0.708 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 33 Average Difference: -0.080 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 25 Average Difference: -0.159 +/- 0.386 ppm