For BMRB entry 19765: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.597 -0.106 RESID 2 (A): H 8.753 8.753 8.617 0.136 RESID 3 (W): HA 4.704 4.704 4.638 0.066 RESID 3 (W): H 8.325 8.325 8.828 -0.503 RESID 4 (Y): HA 4.486 4.486 5.167 -0.681 RESID 4 (Y): H 7.159 7.159 7.864 -0.705 RESID 5 (S): HA 4.275 4.275 4.133 0.142 RESID 5 (S): H 7.889 7.889 7.966 -0.077 RESID 6 (H): HA 4.526 4.526 4.305 0.221 RESID 6 (H): H 8.380 8.380 8.010 0.370 RESID 7 (Y): HA 4.416 4.416 4.230 0.186 RESID 7 (Y): H 7.851 7.851 7.910 -0.059 RESID 8 (V): HA 3.897 3.897 3.877 0.020 RESID 8 (V): H 7.692 7.692 7.644 0.048 RESID 9 (L): HA 4.277 4.277 4.186 0.091 RESID 9 (L): H 7.758 7.758 7.379 0.379 RESID 10 (K): HA 4.029 4.029 3.991 0.038 RESID 10 (K): H 7.706 7.706 8.496 -0.790 RESID 11 (F): HA 4.302 4.302 4.183 0.119 RESID 11 (F): H 7.846 7.846 8.515 -0.669 RESID 12 (F): HA 4.251 4.251 4.167 0.084 RESID 12 (F): H 8.361 8.361 8.066 0.295 RESID 13 (L): HA 4.168 4.168 4.145 0.023 RESID 13 (L): H 8.496 8.496 8.335 0.161 RESID 14 (L): HA 4.207 4.207 3.989 0.218 RESID 14 (L): H 8.054 8.054 7.569 0.485 RESID 15 (V): HA 3.634 3.634 3.497 0.137 RESID 15 (V): H 8.012 8.012 7.670 0.342 RESID 16 (F): HA 4.592 4.592 4.097 0.495 RESID 16 (F): H 8.478 8.478 8.838 -0.360 RESID 17 (G): H 8.130 8.130 8.209 -0.079 RESID 18 (E): HA 4.322 4.322 4.019 0.303 RESID 18 (E): H 8.322 8.322 7.732 0.590 RESID 19 (N): HA 4.793 4.793 4.496 0.297 RESID 19 (N): H 8.131 8.131 7.700 0.431 RESID 20 (G): H 8.215 8.215 7.482 0.733 RESID 21 (V): HA 3.923 3.923 3.735 0.188 RESID 21 (V): H 7.762 7.762 8.352 -0.590 RESID 22 (F): HA 4.476 4.476 4.530 -0.054 RESID 22 (F): H 7.814 7.814 8.016 -0.202 RESID 23 (F): HA 4.499 4.499 4.675 -0.176 RESID 23 (F): H 7.706 7.706 7.686 0.020 RESID 24 (Y): HA 4.370 4.370 4.634 -0.264 RESID 24 (Y): H 7.647 7.647 8.231 -0.584 N HA C CA CB H RESID 3 (W): ----- 0.066 ----- ----- ----- -0.503 RESID 4 (Y): ----- -0.681 ----- ----- ----- -0.705 RESID 5 (S): ----- 0.142 ----- ----- ----- -0.077 RESID 6 (H): ----- 0.221 ----- ----- ----- 0.370 RESID 7 (Y): ----- 0.186 ----- ----- ----- -0.059 RESID 8 (V): ----- 0.020 ----- ----- ----- 0.048 RESID 9 (L): ----- 0.091 ----- ----- ----- 0.379 RESID 10 (K): ----- 0.038 ----- ----- ----- -0.790 RESID 11 (F): ----- 0.119 ----- ----- ----- -0.669 RESID 12 (F): ----- 0.084 ----- ----- ----- 0.295 RESID 13 (L): ----- 0.023 ----- ----- ----- 0.161 RESID 14 (L): ----- 0.218 ----- ----- ----- 0.485 RESID 15 (V): ----- 0.137 ----- ----- ----- 0.342 RESID 16 (F): ----- 0.495 ----- ----- ----- -0.360 RESID 17 (G): ----- ----- ----- ----- ----- -0.079 RESID 18 (E): ----- 0.303 ----- ----- ----- 0.590 RESID 19 (N): ----- 0.297 ----- ----- ----- 0.431 RESID 20 (G): ----- ----- ----- ----- ----- 0.733 RESID 21 (V): ----- 0.188 ----- ----- ----- -0.590 RESID 22 (F): ----- -0.054 ----- ----- ----- -0.202 RESID 23 (F): ----- -0.176 ----- ----- ----- 0.020 RESID 24 (Y): ----- -0.264 ----- ----- ----- -0.584 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 25 Average Difference: -0.100 +/- 0.247 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: 0.444 ppm Count: 23 Average Difference: 0.027 +/- 0.453 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.437 0.054 RESID 2 (A): H 8.753 8.753 8.179 0.574 RESID 3 (W): HA 4.704 4.704 4.342 0.362 RESID 3 (W): H 8.325 8.325 8.427 -0.102 RESID 4 (Y): HA 4.486 4.486 4.063 0.423 RESID 4 (Y): H 7.159 7.159 7.880 -0.721 RESID 5 (S): HA 4.275 4.275 4.346 -0.071 RESID 5 (S): H 7.889 7.889 8.050 -0.161 RESID 6 (H): HA 4.526 4.526 4.597 -0.071 RESID 6 (H): H 8.380 8.380 8.272 0.108 RESID 7 (Y): HA 4.416 4.416 4.185 0.231 RESID 7 (Y): H 7.851 7.851 7.609 0.242 RESID 8 (V): HA 3.897 3.897 3.859 0.038 RESID 8 (V): H 7.692 7.692 7.940 -0.248 RESID 9 (L): HA 4.277 4.277 4.144 0.133 RESID 9 (L): H 7.758 7.758 7.460 0.298 RESID 10 (K): HA 4.029 4.029 4.112 -0.083 RESID 10 (K): H 7.706 7.706 7.914 -0.208 RESID 11 (F): HA 4.302 4.302 4.208 0.094 RESID 11 (F): H 7.846 7.846 8.289 -0.443 RESID 12 (F): HA 4.251 4.251 4.177 0.074 RESID 12 (F): H 8.361 8.361 8.159 0.202 RESID 13 (L): HA 4.168 4.168 4.171 -0.003 RESID 13 (L): H 8.496 8.496 7.951 0.545 RESID 14 (L): HA 4.207 4.207 4.043 0.164 RESID 14 (L): H 8.054 8.054 8.234 -0.180 RESID 15 (V): HA 3.634 3.634 3.361 0.273 RESID 15 (V): H 8.012 8.012 8.207 -0.195 RESID 16 (F): HA 4.592 4.592 4.093 0.499 RESID 16 (F): H 8.478 8.478 8.675 -0.197 RESID 17 (G): H 8.130 8.130 8.311 -0.181 RESID 18 (E): HA 4.322 4.322 4.143 0.179 RESID 18 (E): H 8.322 8.322 7.812 0.510 RESID 19 (N): HA 4.793 4.793 4.768 0.025 RESID 19 (N): H 8.131 8.131 8.014 0.117 RESID 20 (G): H 8.215 8.215 7.714 0.501 RESID 21 (V): HA 3.923 3.923 3.967 -0.044 RESID 21 (V): H 7.762 7.762 8.606 -0.844 RESID 22 (F): HA 4.476 4.476 4.509 -0.033 RESID 22 (F): H 7.814 7.814 8.307 -0.493 RESID 23 (F): HA 4.499 4.499 4.722 -0.223 RESID 23 (F): H 7.706 7.706 7.733 -0.027 RESID 24 (Y): HA 4.370 4.370 4.714 -0.344 RESID 24 (Y): H 7.647 7.647 8.278 -0.631 N HA C CA CB H RESID 3 (W): ----- 0.362 ----- ----- ----- -0.102 RESID 4 (Y): ----- 0.423 ----- ----- ----- -0.721 RESID 5 (S): ----- -0.071 ----- ----- ----- -0.161 RESID 6 (H): ----- -0.071 ----- ----- ----- 0.108 RESID 7 (Y): ----- 0.231 ----- ----- ----- 0.242 RESID 8 (V): ----- 0.038 ----- ----- ----- -0.248 RESID 9 (L): ----- 0.133 ----- ----- ----- 0.298 RESID 10 (K): ----- -0.083 ----- ----- ----- -0.208 RESID 11 (F): ----- 0.094 ----- ----- ----- -0.443 RESID 12 (F): ----- 0.074 ----- ----- ----- 0.202 RESID 13 (L): ----- -0.003 ----- ----- ----- 0.545 RESID 14 (L): ----- 0.164 ----- ----- ----- -0.180 RESID 15 (V): ----- 0.273 ----- ----- ----- -0.195 RESID 16 (F): ----- 0.499 ----- ----- ----- -0.197 RESID 17 (G): ----- ----- ----- ----- ----- -0.181 RESID 18 (E): ----- 0.179 ----- ----- ----- 0.510 RESID 19 (N): ----- 0.025 ----- ----- ----- 0.117 RESID 20 (G): ----- ----- ----- ----- ----- 0.501 RESID 21 (V): ----- -0.044 ----- ----- ----- -0.844 RESID 22 (F): ----- -0.033 ----- ----- ----- -0.493 RESID 23 (F): ----- -0.223 ----- ----- ----- -0.027 RESID 24 (Y): ----- -0.344 ----- ----- ----- -0.631 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 25 Average Difference: -0.088 +/- 0.220 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: 0.401 ppm Count: 23 Average Difference: 0.067 +/- 0.405 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.660 -0.169 RESID 2 (A): H 8.753 8.753 8.494 0.259 RESID 3 (W): HA 4.704 4.704 4.381 0.323 RESID 3 (W): H 8.325 8.325 8.394 -0.069 RESID 4 (Y): HA 4.486 4.486 5.182 -0.696 RESID 4 (Y): H 7.159 7.159 7.947 -0.788 RESID 5 (S): HA 4.275 4.275 3.823 0.452 RESID 5 (S): H 7.889 7.889 8.363 -0.474 RESID 6 (H): HA 4.526 4.526 4.374 0.152 RESID 6 (H): H 8.380 8.380 8.469 -0.089 RESID 7 (Y): HA 4.416 4.416 4.261 0.155 RESID 7 (Y): H 7.851 7.851 7.729 0.122 RESID 8 (V): HA 3.897 3.897 3.855 0.042 RESID 8 (V): H 7.692 7.692 7.728 -0.036 RESID 9 (L): HA 4.277 4.277 4.145 0.132 RESID 9 (L): H 7.758 7.758 7.435 0.323 RESID 10 (K): HA 4.029 4.029 3.918 0.111 RESID 10 (K): H 7.706 7.706 8.134 -0.428 RESID 11 (F): HA 4.302 4.302 4.202 0.100 RESID 11 (F): H 7.846 7.846 8.519 -0.673 RESID 12 (F): HA 4.251 4.251 4.159 0.092 RESID 12 (F): H 8.361 8.361 8.239 0.122 RESID 13 (L): HA 4.168 4.168 4.013 0.155 RESID 13 (L): H 8.496 8.496 8.356 0.140 RESID 14 (L): HA 4.207 4.207 4.016 0.191 RESID 14 (L): H 8.054 8.054 7.462 0.592 RESID 15 (V): HA 3.634 3.634 3.748 -0.114 RESID 15 (V): H 8.012 8.012 7.125 0.887 RESID 16 (F): HA 4.592 4.592 4.044 0.548 RESID 16 (F): H 8.478 8.478 8.407 0.071 RESID 17 (G): H 8.130 8.130 7.621 0.509 RESID 18 (E): HA 4.322 4.322 4.037 0.285 RESID 18 (E): H 8.322 8.322 7.705 0.617 RESID 19 (N): HA 4.793 4.793 4.436 0.357 RESID 19 (N): H 8.131 8.131 7.667 0.464 RESID 20 (G): H 8.215 8.215 7.837 0.378 RESID 21 (V): HA 3.923 3.923 3.904 0.019 RESID 21 (V): H 7.762 7.762 8.642 -0.880 RESID 22 (F): HA 4.476 4.476 4.411 0.065 RESID 22 (F): H 7.814 7.814 8.729 -0.915 RESID 23 (F): HA 4.499 4.499 4.555 -0.056 RESID 23 (F): H 7.706 7.706 7.851 -0.145 RESID 24 (Y): HA 4.370 4.370 4.658 -0.288 RESID 24 (Y): H 7.647 7.647 7.504 0.143 N HA C CA CB H RESID 3 (W): ----- 0.323 ----- ----- ----- -0.069 RESID 4 (Y): ----- -0.696 ----- ----- ----- -0.788 RESID 5 (S): ----- 0.452 ----- ----- ----- -0.474 RESID 6 (H): ----- 0.152 ----- ----- ----- -0.089 RESID 7 (Y): ----- 0.155 ----- ----- ----- 0.122 RESID 8 (V): ----- 0.042 ----- ----- ----- -0.036 RESID 9 (L): ----- 0.132 ----- ----- ----- 0.323 RESID 10 (K): ----- 0.111 ----- ----- ----- -0.428 RESID 11 (F): ----- 0.100 ----- ----- ----- -0.673 RESID 12 (F): ----- 0.092 ----- ----- ----- 0.122 RESID 13 (L): ----- 0.155 ----- ----- ----- 0.140 RESID 14 (L): ----- 0.191 ----- ----- ----- 0.592 RESID 15 (V): ----- -0.114 ----- ----- ----- 0.887 RESID 16 (F): ----- 0.548 ----- ----- ----- 0.071 RESID 17 (G): ----- ----- ----- ----- ----- 0.509 RESID 18 (E): ----- 0.285 ----- ----- ----- 0.617 RESID 19 (N): ----- 0.357 ----- ----- ----- 0.464 RESID 20 (G): ----- ----- ----- ----- ----- 0.378 RESID 21 (V): ----- 0.019 ----- ----- ----- -0.880 RESID 22 (F): ----- 0.065 ----- ----- ----- -0.915 RESID 23 (F): ----- -0.056 ----- ----- ----- -0.145 RESID 24 (Y): ----- -0.288 ----- ----- ----- 0.143 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 25 Average Difference: -0.123 +/- 0.267 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: 0.489 ppm Count: 23 Average Difference: -0.006 +/- 0.500 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.171 0.320 RESID 2 (A): H 8.753 8.753 8.986 -0.233 RESID 3 (W): HA 4.704 4.704 4.448 0.256 RESID 3 (W): H 8.325 8.325 8.451 -0.126 RESID 4 (Y): HA 4.486 4.486 4.887 -0.401 RESID 4 (Y): H 7.159 7.159 8.103 -0.944 RESID 5 (S): HA 4.275 4.275 4.658 -0.383 RESID 5 (S): H 7.889 7.889 8.281 -0.392 RESID 6 (H): HA 4.526 4.526 4.424 0.102 RESID 6 (H): H 8.380 8.380 8.127 0.253 RESID 7 (Y): HA 4.416 4.416 4.070 0.346 RESID 7 (Y): H 7.851 7.851 7.957 -0.106 RESID 8 (V): HA 3.897 3.897 4.009 -0.112 RESID 8 (V): H 7.692 7.692 8.012 -0.320 RESID 9 (L): HA 4.277 4.277 4.049 0.228 RESID 9 (L): H 7.758 7.758 7.327 0.431 RESID 10 (K): HA 4.029 4.029 3.907 0.122 RESID 10 (K): H 7.706 7.706 8.235 -0.529 RESID 11 (F): HA 4.302 4.302 4.208 0.094 RESID 11 (F): H 7.846 7.846 8.610 -0.764 RESID 12 (F): HA 4.251 4.251 4.011 0.240 RESID 12 (F): H 8.361 8.361 7.924 0.437 RESID 13 (L): HA 4.168 4.168 4.079 0.089 RESID 13 (L): H 8.496 8.496 7.777 0.720 RESID 14 (L): HA 4.207 4.207 3.942 0.265 RESID 14 (L): H 8.054 8.054 7.707 0.347 RESID 15 (V): HA 3.634 3.634 3.397 0.237 RESID 15 (V): H 8.012 8.012 7.654 0.358 RESID 16 (F): HA 4.592 4.592 4.161 0.431 RESID 16 (F): H 8.478 8.478 8.655 -0.177 RESID 17 (G): H 8.130 8.130 8.316 -0.186 RESID 18 (E): HA 4.322 4.322 4.043 0.279 RESID 18 (E): H 8.322 8.322 8.037 0.285 RESID 19 (N): HA 4.793 4.793 4.929 -0.136 RESID 19 (N): H 8.131 8.131 7.744 0.387 RESID 20 (G): H 8.215 8.215 7.648 0.567 RESID 21 (V): HA 3.923 3.923 4.015 -0.092 RESID 21 (V): H 7.762 7.762 8.322 -0.560 RESID 22 (F): HA 4.476 4.476 4.034 0.442 RESID 22 (F): H 7.814 7.814 7.574 0.240 RESID 23 (F): HA 4.499 4.499 4.508 -0.009 RESID 23 (F): H 7.706 7.706 7.611 0.095 RESID 24 (Y): HA 4.370 4.370 4.100 0.270 RESID 24 (Y): H 7.647 7.647 8.712 -1.065 N HA C CA CB H RESID 3 (W): ----- 0.256 ----- ----- ----- -0.126 RESID 4 (Y): ----- -0.401 ----- ----- ----- -0.944 RESID 5 (S): ----- -0.383 ----- ----- ----- -0.392 RESID 6 (H): ----- 0.102 ----- ----- ----- 0.253 RESID 7 (Y): ----- 0.346 ----- ----- ----- -0.106 RESID 8 (V): ----- -0.112 ----- ----- ----- -0.320 RESID 9 (L): ----- 0.228 ----- ----- ----- 0.431 RESID 10 (K): ----- 0.122 ----- ----- ----- -0.529 RESID 11 (F): ----- 0.094 ----- ----- ----- -0.764 RESID 12 (F): ----- 0.240 ----- ----- ----- 0.437 RESID 13 (L): ----- 0.089 ----- ----- ----- 0.720 RESID 14 (L): ----- 0.265 ----- ----- ----- 0.347 RESID 15 (V): ----- 0.237 ----- ----- ----- 0.358 RESID 16 (F): ----- 0.431 ----- ----- ----- -0.177 RESID 17 (G): ----- ----- ----- ----- ----- -0.186 RESID 18 (E): ----- 0.279 ----- ----- ----- 0.285 RESID 19 (N): ----- -0.136 ----- ----- ----- 0.387 RESID 20 (G): ----- ----- ----- ----- ----- 0.567 RESID 21 (V): ----- -0.092 ----- ----- ----- -0.560 RESID 22 (F): ----- 0.442 ----- ----- ----- 0.240 RESID 23 (F): ----- -0.009 ----- ----- ----- 0.095 RESID 24 (Y): ----- 0.270 ----- ----- ----- -1.065 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 25 Average Difference: -0.115 +/- 0.268 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: 0.486 ppm Count: 23 Average Difference: 0.056 +/- 0.494 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.720 -0.229 RESID 2 (A): H 8.753 8.753 8.821 -0.068 RESID 3 (W): HA 4.704 4.704 4.800 -0.096 RESID 3 (W): H 8.325 8.325 8.874 -0.549 RESID 4 (Y): HA 4.486 4.486 4.959 -0.473 RESID 4 (Y): H 7.159 7.159 7.420 -0.261 RESID 5 (S): HA 4.275 4.275 4.437 -0.162 RESID 5 (S): H 7.889 7.889 8.198 -0.309 RESID 6 (H): HA 4.526 4.526 4.409 0.117 RESID 6 (H): H 8.380 8.380 8.174 0.206 RESID 7 (Y): HA 4.416 4.416 4.338 0.078 RESID 7 (Y): H 7.851 7.851 8.470 -0.619 RESID 8 (V): HA 3.897 3.897 3.927 -0.030 RESID 8 (V): H 7.692 7.692 8.188 -0.496 RESID 9 (L): HA 4.277 4.277 4.036 0.241 RESID 9 (L): H 7.758 7.758 7.487 0.271 RESID 10 (K): HA 4.029 4.029 4.012 0.017 RESID 10 (K): H 7.706 7.706 8.279 -0.573 RESID 11 (F): HA 4.302 4.302 4.238 0.064 RESID 11 (F): H 7.846 7.846 8.131 -0.285 RESID 12 (F): HA 4.251 4.251 4.043 0.208 RESID 12 (F): H 8.361 8.361 7.996 0.365 RESID 13 (L): HA 4.168 4.168 4.081 0.087 RESID 13 (L): H 8.496 8.496 8.272 0.224 RESID 14 (L): HA 4.207 4.207 4.095 0.112 RESID 14 (L): H 8.054 8.054 7.579 0.475 RESID 15 (V): HA 3.634 3.634 3.764 -0.130 RESID 15 (V): H 8.012 8.012 7.619 0.393 RESID 16 (F): HA 4.592 4.592 4.202 0.390 RESID 16 (F): H 8.478 8.478 8.340 0.138 RESID 17 (G): H 8.130 8.130 7.772 0.358 RESID 18 (E): HA 4.322 4.322 4.070 0.252 RESID 18 (E): H 8.322 8.322 7.904 0.418 RESID 19 (N): HA 4.793 4.793 4.262 0.531 RESID 19 (N): H 8.131 8.131 7.427 0.704 RESID 20 (G): H 8.215 8.215 7.493 0.722 RESID 21 (V): HA 3.923 3.923 3.820 0.103 RESID 21 (V): H 7.762 7.762 8.617 -0.855 RESID 22 (F): HA 4.476 4.476 4.241 0.235 RESID 22 (F): H 7.814 7.814 8.051 -0.237 RESID 23 (F): HA 4.499 4.499 4.173 0.326 RESID 23 (F): H 7.706 7.706 7.170 0.536 RESID 24 (Y): HA 4.370 4.370 3.970 0.400 RESID 24 (Y): H 7.647 7.647 7.610 0.037 N HA C CA CB H RESID 3 (W): ----- -0.096 ----- ----- ----- -0.549 RESID 4 (Y): ----- -0.473 ----- ----- ----- -0.261 RESID 5 (S): ----- -0.162 ----- ----- ----- -0.309 RESID 6 (H): ----- 0.117 ----- ----- ----- 0.206 RESID 7 (Y): ----- 0.078 ----- ----- ----- -0.619 RESID 8 (V): ----- -0.030 ----- ----- ----- -0.496 RESID 9 (L): ----- 0.241 ----- ----- ----- 0.271 RESID 10 (K): ----- 0.017 ----- ----- ----- -0.573 RESID 11 (F): ----- 0.064 ----- ----- ----- -0.285 RESID 12 (F): ----- 0.208 ----- ----- ----- 0.365 RESID 13 (L): ----- 0.087 ----- ----- ----- 0.224 RESID 14 (L): ----- 0.112 ----- ----- ----- 0.475 RESID 15 (V): ----- -0.130 ----- ----- ----- 0.393 RESID 16 (F): ----- 0.390 ----- ----- ----- 0.138 RESID 17 (G): ----- ----- ----- ----- ----- 0.358 RESID 18 (E): ----- 0.252 ----- ----- ----- 0.418 RESID 19 (N): ----- 0.531 ----- ----- ----- 0.704 RESID 20 (G): ----- ----- ----- ----- ----- 0.722 RESID 21 (V): ----- 0.103 ----- ----- ----- -0.855 RESID 22 (F): ----- 0.235 ----- ----- ----- -0.237 RESID 23 (F): ----- 0.326 ----- ----- ----- 0.536 RESID 24 (Y): ----- 0.400 ----- ----- ----- 0.037 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: 25 Average Difference: -0.096 +/- 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: 0.447 ppm Count: 23 Average Difference: -0.026 +/- 0.457 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.738 -0.247 RESID 2 (A): H 8.753 8.753 7.951 0.802 RESID 3 (W): HA 4.704 4.704 4.518 0.186 RESID 3 (W): H 8.325 8.325 9.000 -0.675 RESID 4 (Y): HA 4.486 4.486 5.068 -0.582 RESID 4 (Y): H 7.159 7.159 7.765 -0.606 RESID 5 (S): HA 4.275 4.275 4.348 -0.073 RESID 5 (S): H 7.889 7.889 8.033 -0.144 RESID 6 (H): HA 4.526 4.526 4.605 -0.079 RESID 6 (H): H 8.380 8.380 8.103 0.277 RESID 7 (Y): HA 4.416 4.416 4.399 0.017 RESID 7 (Y): H 7.851 7.851 8.390 -0.539 RESID 8 (V): HA 3.897 3.897 3.946 -0.049 RESID 8 (V): H 7.692 7.692 8.155 -0.463 RESID 9 (L): HA 4.277 4.277 4.056 0.221 RESID 9 (L): H 7.758 7.758 7.744 0.014 RESID 10 (K): HA 4.029 4.029 4.073 -0.044 RESID 10 (K): H 7.706 7.706 8.022 -0.316 RESID 11 (F): HA 4.302 4.302 4.189 0.113 RESID 11 (F): H 7.846 7.846 8.663 -0.817 RESID 12 (F): HA 4.251 4.251 4.205 0.046 RESID 12 (F): H 8.361 8.361 8.131 0.230 RESID 13 (L): HA 4.168 4.168 4.138 0.030 RESID 13 (L): H 8.496 8.496 7.932 0.564 RESID 14 (L): HA 4.207 4.207 4.142 0.065 RESID 14 (L): H 8.054 8.054 8.135 -0.081 RESID 15 (V): HA 3.634 3.634 3.718 -0.084 RESID 15 (V): H 8.012 8.012 7.213 0.799 RESID 16 (F): HA 4.592 4.592 4.189 0.403 RESID 16 (F): H 8.478 8.478 8.620 -0.142 RESID 17 (G): H 8.130 8.130 7.656 0.474 RESID 18 (E): HA 4.322 4.322 4.225 0.097 RESID 18 (E): H 8.322 8.322 7.991 0.331 RESID 19 (N): HA 4.793 4.793 4.550 0.243 RESID 19 (N): H 8.131 8.131 7.908 0.223 RESID 20 (G): H 8.215 8.215 7.760 0.455 RESID 21 (V): HA 3.923 3.923 3.871 0.052 RESID 21 (V): H 7.762 7.762 8.678 -0.916 RESID 22 (F): HA 4.476 4.476 4.389 0.087 RESID 22 (F): H 7.814 7.814 8.646 -0.832 RESID 23 (F): HA 4.499 4.499 4.663 -0.164 RESID 23 (F): H 7.706 7.706 7.634 0.072 RESID 24 (Y): HA 4.370 4.370 4.697 -0.327 RESID 24 (Y): H 7.647 7.647 7.531 0.116 N HA C CA CB H RESID 3 (W): ----- 0.186 ----- ----- ----- -0.675 RESID 4 (Y): ----- -0.582 ----- ----- ----- -0.606 RESID 5 (S): ----- -0.073 ----- ----- ----- -0.144 RESID 6 (H): ----- -0.079 ----- ----- ----- 0.277 RESID 7 (Y): ----- 0.017 ----- ----- ----- -0.539 RESID 8 (V): ----- -0.049 ----- ----- ----- -0.463 RESID 9 (L): ----- 0.221 ----- ----- ----- 0.014 RESID 10 (K): ----- -0.044 ----- ----- ----- -0.316 RESID 11 (F): ----- 0.113 ----- ----- ----- -0.817 RESID 12 (F): ----- 0.046 ----- ----- ----- 0.230 RESID 13 (L): ----- 0.030 ----- ----- ----- 0.564 RESID 14 (L): ----- 0.065 ----- ----- ----- -0.081 RESID 15 (V): ----- -0.084 ----- ----- ----- 0.799 RESID 16 (F): ----- 0.403 ----- ----- ----- -0.142 RESID 17 (G): ----- ----- ----- ----- ----- 0.474 RESID 18 (E): ----- 0.097 ----- ----- ----- 0.331 RESID 19 (N): ----- 0.243 ----- ----- ----- 0.223 RESID 20 (G): ----- ----- ----- ----- ----- 0.455 RESID 21 (V): ----- 0.052 ----- ----- ----- -0.916 RESID 22 (F): ----- 0.087 ----- ----- ----- -0.832 RESID 23 (F): ----- -0.164 ----- ----- ----- 0.072 RESID 24 (Y): ----- -0.327 ----- ----- ----- 0.116 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 25 Average Difference: -0.014 +/- 0.215 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: 0.511 ppm Count: 23 Average Difference: 0.051 +/- 0.520 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.635 -0.144 RESID 2 (A): H 8.753 8.753 8.389 0.364 RESID 3 (W): HA 4.704 4.704 4.976 -0.272 RESID 3 (W): H 8.325 8.325 8.821 -0.496 RESID 4 (Y): HA 4.486 4.486 5.123 -0.637 RESID 4 (Y): H 7.159 7.159 7.865 -0.707 RESID 5 (S): HA 4.275 4.275 4.509 -0.234 RESID 5 (S): H 7.889 7.889 8.465 -0.576 RESID 6 (H): HA 4.526 4.526 4.567 -0.041 RESID 6 (H): H 8.380 8.380 8.563 -0.183 RESID 7 (Y): HA 4.416 4.416 4.410 0.006 RESID 7 (Y): H 7.851 7.851 8.341 -0.490 RESID 8 (V): HA 3.897 3.897 3.942 -0.045 RESID 8 (V): H 7.692 7.692 8.137 -0.445 RESID 9 (L): HA 4.277 4.277 4.080 0.197 RESID 9 (L): H 7.758 7.758 7.593 0.165 RESID 10 (K): HA 4.029 4.029 4.070 -0.041 RESID 10 (K): H 7.706 7.706 8.135 -0.429 RESID 11 (F): HA 4.302 4.302 4.199 0.103 RESID 11 (F): H 7.846 7.846 8.827 -0.981 RESID 12 (F): HA 4.251 4.251 4.194 0.057 RESID 12 (F): H 8.361 8.361 8.158 0.203 RESID 13 (L): HA 4.168 4.168 4.165 0.003 RESID 13 (L): H 8.496 8.496 7.928 0.568 RESID 14 (L): HA 4.207 4.207 4.009 0.198 RESID 14 (L): H 8.054 8.054 7.601 0.453 RESID 15 (V): HA 3.634 3.634 3.370 0.264 RESID 15 (V): H 8.012 8.012 7.719 0.293 RESID 16 (F): HA 4.592 4.592 4.143 0.449 RESID 16 (F): H 8.478 8.478 8.759 -0.281 RESID 17 (G): H 8.130 8.130 8.283 -0.153 RESID 18 (E): HA 4.322 4.322 4.144 0.178 RESID 18 (E): H 8.322 8.322 8.040 0.282 RESID 19 (N): HA 4.793 4.793 4.658 0.135 RESID 19 (N): H 8.131 8.131 7.713 0.418 RESID 20 (G): H 8.215 8.215 7.434 0.781 RESID 21 (V): HA 3.923 3.923 4.158 -0.235 RESID 21 (V): H 7.762 7.762 8.225 -0.463 RESID 22 (F): HA 4.476 4.476 4.520 -0.044 RESID 22 (F): H 7.814 7.814 7.780 0.034 RESID 23 (F): HA 4.499 4.499 4.623 -0.124 RESID 23 (F): H 7.706 7.706 7.511 0.195 RESID 24 (Y): HA 4.370 4.370 4.662 -0.292 RESID 24 (Y): H 7.647 7.647 8.178 -0.531 N HA C CA CB H RESID 3 (W): ----- -0.272 ----- ----- ----- -0.496 RESID 4 (Y): ----- -0.637 ----- ----- ----- -0.707 RESID 5 (S): ----- -0.234 ----- ----- ----- -0.576 RESID 6 (H): ----- -0.041 ----- ----- ----- -0.183 RESID 7 (Y): ----- 0.006 ----- ----- ----- -0.490 RESID 8 (V): ----- -0.045 ----- ----- ----- -0.445 RESID 9 (L): ----- 0.197 ----- ----- ----- 0.165 RESID 10 (K): ----- -0.041 ----- ----- ----- -0.429 RESID 11 (F): ----- 0.103 ----- ----- ----- -0.981 RESID 12 (F): ----- 0.057 ----- ----- ----- 0.203 RESID 13 (L): ----- 0.003 ----- ----- ----- 0.568 RESID 14 (L): ----- 0.198 ----- ----- ----- 0.453 RESID 15 (V): ----- 0.264 ----- ----- ----- 0.293 RESID 16 (F): ----- 0.449 ----- ----- ----- -0.281 RESID 17 (G): ----- ----- ----- ----- ----- -0.153 RESID 18 (E): ----- 0.178 ----- ----- ----- 0.282 RESID 19 (N): ----- 0.135 ----- ----- ----- 0.418 RESID 20 (G): ----- ----- ----- ----- ----- 0.781 RESID 21 (V): ----- -0.235 ----- ----- ----- -0.463 RESID 22 (F): ----- -0.044 ----- ----- ----- 0.034 RESID 23 (F): ----- -0.124 ----- ----- ----- 0.195 RESID 24 (Y): ----- -0.292 ----- ----- ----- -0.531 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: 25 Average Difference: -0.034 +/- 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: 0.467 ppm Count: 23 Average Difference: 0.086 +/- 0.469 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.252 0.239 RESID 2 (A): H 8.753 8.753 8.486 0.267 RESID 3 (W): HA 4.704 4.704 4.854 -0.150 RESID 3 (W): H 8.325 8.325 7.767 0.558 RESID 4 (Y): HA 4.486 4.486 5.045 -0.559 RESID 4 (Y): H 7.159 7.159 7.348 -0.189 RESID 5 (S): HA 4.275 4.275 4.052 0.223 RESID 5 (S): H 7.889 7.889 8.303 -0.414 RESID 6 (H): HA 4.526 4.526 4.398 0.128 RESID 6 (H): H 8.380 8.380 8.312 0.068 RESID 7 (Y): HA 4.416 4.416 4.230 0.186 RESID 7 (Y): H 7.851 7.851 7.996 -0.145 RESID 8 (V): HA 3.897 3.897 3.912 -0.015 RESID 8 (V): H 7.692 7.692 7.646 0.046 RESID 9 (L): HA 4.277 4.277 4.147 0.130 RESID 9 (L): H 7.758 7.758 7.483 0.275 RESID 10 (K): HA 4.029 4.029 3.925 0.104 RESID 10 (K): H 7.706 7.706 8.116 -0.410 RESID 11 (F): HA 4.302 4.302 4.148 0.154 RESID 11 (F): H 7.846 7.846 8.030 -0.184 RESID 12 (F): HA 4.251 4.251 4.264 -0.013 RESID 12 (F): H 8.361 8.361 8.125 0.236 RESID 13 (L): HA 4.168 4.168 4.226 -0.058 RESID 13 (L): H 8.496 8.496 8.291 0.205 RESID 14 (L): HA 4.207 4.207 4.070 0.137 RESID 14 (L): H 8.054 8.054 7.919 0.135 RESID 15 (V): HA 3.634 3.634 3.833 -0.199 RESID 15 (V): H 8.012 8.012 8.130 -0.118 RESID 16 (F): HA 4.592 4.592 4.288 0.304 RESID 16 (F): H 8.478 8.478 8.180 0.298 RESID 17 (G): H 8.130 8.130 8.289 -0.159 RESID 18 (E): HA 4.322 4.322 3.884 0.438 RESID 18 (E): H 8.322 8.322 7.946 0.376 RESID 19 (N): HA 4.793 4.793 4.445 0.348 RESID 19 (N): H 8.131 8.131 7.636 0.495 RESID 20 (G): H 8.215 8.215 7.770 0.445 RESID 21 (V): HA 3.923 3.923 3.836 0.087 RESID 21 (V): H 7.762 7.762 8.055 -0.293 RESID 22 (F): HA 4.476 4.476 4.198 0.278 RESID 22 (F): H 7.814 7.814 7.617 0.197 RESID 23 (F): HA 4.499 4.499 4.117 0.382 RESID 23 (F): H 7.706 7.706 7.811 -0.105 RESID 24 (Y): HA 4.370 4.370 4.646 -0.276 RESID 24 (Y): H 7.647 7.647 7.758 -0.111 N HA C CA CB H RESID 3 (W): ----- -0.150 ----- ----- ----- 0.558 RESID 4 (Y): ----- -0.559 ----- ----- ----- -0.189 RESID 5 (S): ----- 0.223 ----- ----- ----- -0.414 RESID 6 (H): ----- 0.128 ----- ----- ----- 0.068 RESID 7 (Y): ----- 0.186 ----- ----- ----- -0.145 RESID 8 (V): ----- -0.015 ----- ----- ----- 0.046 RESID 9 (L): ----- 0.130 ----- ----- ----- 0.275 RESID 10 (K): ----- 0.104 ----- ----- ----- -0.410 RESID 11 (F): ----- 0.154 ----- ----- ----- -0.184 RESID 12 (F): ----- -0.013 ----- ----- ----- 0.236 RESID 13 (L): ----- -0.058 ----- ----- ----- 0.205 RESID 14 (L): ----- 0.137 ----- ----- ----- 0.135 RESID 15 (V): ----- -0.199 ----- ----- ----- -0.118 RESID 16 (F): ----- 0.304 ----- ----- ----- 0.298 RESID 17 (G): ----- ----- ----- ----- ----- -0.159 RESID 18 (E): ----- 0.438 ----- ----- ----- 0.376 RESID 19 (N): ----- 0.348 ----- ----- ----- 0.495 RESID 20 (G): ----- ----- ----- ----- ----- 0.445 RESID 21 (V): ----- 0.087 ----- ----- ----- -0.293 RESID 22 (F): ----- 0.278 ----- ----- ----- 0.197 RESID 23 (F): ----- 0.382 ----- ----- ----- -0.105 RESID 24 (Y): ----- -0.276 ----- ----- ----- -0.111 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: 25 Average Difference: -0.115 +/- 0.234 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: 0.285 ppm Count: 23 Average Difference: -0.064 +/- 0.284 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.333 0.158 RESID 2 (A): H 8.753 8.753 8.349 0.404 RESID 3 (W): HA 4.704 4.704 4.782 -0.078 RESID 3 (W): H 8.325 8.325 8.490 -0.165 RESID 4 (Y): HA 4.486 4.486 4.988 -0.502 RESID 4 (Y): H 7.159 7.159 7.912 -0.753 RESID 5 (S): HA 4.275 4.275 4.586 -0.311 RESID 5 (S): H 7.889 7.889 8.290 -0.401 RESID 6 (H): HA 4.526 4.526 4.399 0.127 RESID 6 (H): H 8.380 8.380 8.473 -0.093 RESID 7 (Y): HA 4.416 4.416 4.036 0.380 RESID 7 (Y): H 7.851 7.851 8.268 -0.417 RESID 8 (V): HA 3.897 3.897 3.870 0.027 RESID 8 (V): H 7.692 7.692 8.007 -0.315 RESID 9 (L): HA 4.277 4.277 3.936 0.341 RESID 9 (L): H 7.758 7.758 7.400 0.358 RESID 10 (K): HA 4.029 4.029 3.957 0.072 RESID 10 (K): H 7.706 7.706 8.182 -0.476 RESID 11 (F): HA 4.302 4.302 4.241 0.061 RESID 11 (F): H 7.846 7.846 8.133 -0.287 RESID 12 (F): HA 4.251 4.251 3.874 0.377 RESID 12 (F): H 8.361 8.361 8.168 0.193 RESID 13 (L): HA 4.168 4.168 4.076 0.092 RESID 13 (L): H 8.496 8.496 8.045 0.451 RESID 14 (L): HA 4.207 4.207 4.059 0.148 RESID 14 (L): H 8.054 8.054 7.948 0.106 RESID 15 (V): HA 3.634 3.634 3.495 0.139 RESID 15 (V): H 8.012 8.012 7.598 0.414 RESID 16 (F): HA 4.592 4.592 4.170 0.422 RESID 16 (F): H 8.478 8.478 7.969 0.509 RESID 17 (G): H 8.130 8.130 8.845 -0.715 RESID 18 (E): HA 4.322 4.322 4.091 0.231 RESID 18 (E): H 8.322 8.322 7.998 0.324 RESID 19 (N): HA 4.793 4.793 4.451 0.342 RESID 19 (N): H 8.131 8.131 7.736 0.395 RESID 20 (G): H 8.215 8.215 7.364 0.851 RESID 21 (V): HA 3.923 3.923 3.779 0.144 RESID 21 (V): H 7.762 7.762 8.519 -0.757 RESID 22 (F): HA 4.476 4.476 4.428 0.048 RESID 22 (F): H 7.814 7.814 8.367 -0.553 RESID 23 (F): HA 4.499 4.499 4.659 -0.160 RESID 23 (F): H 7.706 7.706 7.798 -0.092 RESID 24 (Y): HA 4.370 4.370 4.605 -0.235 RESID 24 (Y): H 7.647 7.647 7.908 -0.261 N HA C CA CB H RESID 3 (W): ----- -0.078 ----- ----- ----- -0.165 RESID 4 (Y): ----- -0.502 ----- ----- ----- -0.753 RESID 5 (S): ----- -0.311 ----- ----- ----- -0.401 RESID 6 (H): ----- 0.127 ----- ----- ----- -0.093 RESID 7 (Y): ----- 0.380 ----- ----- ----- -0.417 RESID 8 (V): ----- 0.027 ----- ----- ----- -0.315 RESID 9 (L): ----- 0.341 ----- ----- ----- 0.358 RESID 10 (K): ----- 0.072 ----- ----- ----- -0.476 RESID 11 (F): ----- 0.061 ----- ----- ----- -0.287 RESID 12 (F): ----- 0.377 ----- ----- ----- 0.193 RESID 13 (L): ----- 0.092 ----- ----- ----- 0.451 RESID 14 (L): ----- 0.148 ----- ----- ----- 0.106 RESID 15 (V): ----- 0.139 ----- ----- ----- 0.414 RESID 16 (F): ----- 0.422 ----- ----- ----- 0.509 RESID 17 (G): ----- ----- ----- ----- ----- -0.715 RESID 18 (E): ----- 0.231 ----- ----- ----- 0.324 RESID 19 (N): ----- 0.342 ----- ----- ----- 0.395 RESID 20 (G): ----- ----- ----- ----- ----- 0.851 RESID 21 (V): ----- 0.144 ----- ----- ----- -0.757 RESID 22 (F): ----- 0.048 ----- ----- ----- -0.553 RESID 23 (F): ----- -0.160 ----- ----- ----- -0.092 RESID 24 (Y): ----- -0.235 ----- ----- ----- -0.261 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: 25 Average Difference: -0.120 +/- 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: 0.455 ppm Count: 23 Average Difference: 0.056 +/- 0.462 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.495 -0.004 RESID 2 (A): H 8.753 8.753 8.241 0.512 RESID 3 (W): HA 4.704 4.704 4.201 0.503 RESID 3 (W): H 8.325 8.325 8.570 -0.245 RESID 4 (Y): HA 4.486 4.486 4.727 -0.241 RESID 4 (Y): H 7.159 7.159 7.939 -0.780 RESID 5 (S): HA 4.275 4.275 4.355 -0.080 RESID 5 (S): H 7.889 7.889 7.936 -0.047 RESID 6 (H): HA 4.526 4.526 4.670 -0.144 RESID 6 (H): H 8.380 8.380 8.287 0.093 RESID 7 (Y): HA 4.416 4.416 4.331 0.085 RESID 7 (Y): H 7.851 7.851 7.913 -0.062 RESID 8 (V): HA 3.897 3.897 3.938 -0.041 RESID 8 (V): H 7.692 7.692 8.245 -0.553 RESID 9 (L): HA 4.277 4.277 4.062 0.215 RESID 9 (L): H 7.758 7.758 7.671 0.087 RESID 10 (K): HA 4.029 4.029 3.997 0.032 RESID 10 (K): H 7.706 7.706 7.818 -0.112 RESID 11 (F): HA 4.302 4.302 4.215 0.087 RESID 11 (F): H 7.846 7.846 8.248 -0.402 RESID 12 (F): HA 4.251 4.251 3.959 0.292 RESID 12 (F): H 8.361 8.361 8.148 0.213 RESID 13 (L): HA 4.168 4.168 4.081 0.087 RESID 13 (L): H 8.496 8.496 8.242 0.254 RESID 14 (L): HA 4.207 4.207 3.983 0.224 RESID 14 (L): H 8.054 8.054 8.129 -0.075 RESID 15 (V): HA 3.634 3.634 3.827 -0.193 RESID 15 (V): H 8.012 8.012 7.579 0.433 RESID 16 (F): HA 4.592 4.592 4.138 0.454 RESID 16 (F): H 8.478 8.478 8.367 0.111 RESID 17 (G): H 8.130 8.130 8.715 -0.585 RESID 18 (E): HA 4.322 4.322 3.922 0.400 RESID 18 (E): H 8.322 8.322 7.745 0.577 RESID 19 (N): HA 4.793 4.793 4.460 0.333 RESID 19 (N): H 8.131 8.131 7.803 0.328 RESID 20 (G): H 8.215 8.215 7.741 0.474 RESID 21 (V): HA 3.923 3.923 3.911 0.012 RESID 21 (V): H 7.762 7.762 8.100 -0.338 RESID 22 (F): HA 4.476 4.476 4.266 0.210 RESID 22 (F): H 7.814 7.814 7.926 -0.112 RESID 23 (F): HA 4.499 4.499 4.655 -0.156 RESID 23 (F): H 7.706 7.706 7.722 -0.016 RESID 24 (Y): HA 4.370 4.370 4.647 -0.277 RESID 24 (Y): H 7.647 7.647 7.457 0.190 N HA C CA CB H RESID 3 (W): ----- 0.503 ----- ----- ----- -0.245 RESID 4 (Y): ----- -0.241 ----- ----- ----- -0.780 RESID 5 (S): ----- -0.080 ----- ----- ----- -0.047 RESID 6 (H): ----- -0.144 ----- ----- ----- 0.093 RESID 7 (Y): ----- 0.085 ----- ----- ----- -0.062 RESID 8 (V): ----- -0.041 ----- ----- ----- -0.553 RESID 9 (L): ----- 0.215 ----- ----- ----- 0.087 RESID 10 (K): ----- 0.032 ----- ----- ----- -0.112 RESID 11 (F): ----- 0.087 ----- ----- ----- -0.402 RESID 12 (F): ----- 0.292 ----- ----- ----- 0.213 RESID 13 (L): ----- 0.087 ----- ----- ----- 0.254 RESID 14 (L): ----- 0.224 ----- ----- ----- -0.075 RESID 15 (V): ----- -0.193 ----- ----- ----- 0.433 RESID 16 (F): ----- 0.454 ----- ----- ----- 0.111 RESID 17 (G): ----- ----- ----- ----- ----- -0.585 RESID 18 (E): ----- 0.400 ----- ----- ----- 0.577 RESID 19 (N): ----- 0.333 ----- ----- ----- 0.328 RESID 20 (G): ----- ----- ----- ----- ----- 0.474 RESID 21 (V): ----- 0.012 ----- ----- ----- -0.338 RESID 22 (F): ----- 0.210 ----- ----- ----- -0.112 RESID 23 (F): ----- -0.156 ----- ----- ----- -0.016 RESID 24 (Y): ----- -0.277 ----- ----- ----- 0.190 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: 25 Average Difference: -0.123 +/- 0.228 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: 0.356 ppm Count: 23 Average Difference: 0.002 +/- 0.364 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 3.684 0.807 RESID 2 (A): H 8.753 8.753 7.827 0.926 RESID 3 (W): HA 4.704 4.704 4.827 -0.123 RESID 3 (W): H 8.325 8.325 8.575 -0.250 RESID 4 (Y): HA 4.486 4.486 4.832 -0.346 RESID 4 (Y): H 7.159 7.159 8.175 -1.016 RESID 5 (S): HA 4.275 4.275 4.297 -0.022 RESID 5 (S): H 7.889 7.889 8.072 -0.183 RESID 6 (H): HA 4.526 4.526 4.601 -0.075 RESID 6 (H): H 8.380 8.380 7.890 0.490 RESID 7 (Y): HA 4.416 4.416 4.320 0.096 RESID 7 (Y): H 7.851 7.851 8.025 -0.174 RESID 8 (V): HA 3.897 3.897 3.994 -0.097 RESID 8 (V): H 7.692 7.692 8.247 -0.555 RESID 9 (L): HA 4.277 4.277 4.123 0.154 RESID 9 (L): H 7.758 7.758 7.273 0.485 RESID 10 (K): HA 4.029 4.029 4.130 -0.101 RESID 10 (K): H 7.706 7.706 7.794 -0.088 RESID 11 (F): HA 4.302 4.302 4.217 0.085 RESID 11 (F): H 7.846 7.846 8.637 -0.791 RESID 12 (F): HA 4.251 4.251 3.857 0.394 RESID 12 (F): H 8.361 8.361 8.213 0.148 RESID 13 (L): HA 4.168 4.168 4.085 0.083 RESID 13 (L): H 8.496 8.496 7.601 0.895 RESID 14 (L): HA 4.207 4.207 4.045 0.162 RESID 14 (L): H 8.054 8.054 7.861 0.193 RESID 15 (V): HA 3.634 3.634 3.525 0.109 RESID 15 (V): H 8.012 8.012 7.816 0.196 RESID 16 (F): HA 4.592 4.592 4.169 0.423 RESID 16 (F): H 8.478 8.478 8.072 0.406 RESID 17 (G): H 8.130 8.130 8.302 -0.172 RESID 18 (E): HA 4.322 4.322 4.097 0.225 RESID 18 (E): H 8.322 8.322 8.096 0.226 RESID 19 (N): HA 4.793 4.793 4.465 0.328 RESID 19 (N): H 8.131 8.131 7.730 0.401 RESID 20 (G): H 8.215 8.215 7.442 0.773 RESID 21 (V): HA 3.923 3.923 3.877 0.046 RESID 21 (V): H 7.762 7.762 8.564 -0.802 RESID 22 (F): HA 4.476 4.476 4.430 0.046 RESID 22 (F): H 7.814 7.814 7.870 -0.056 RESID 23 (F): HA 4.499 4.499 4.747 -0.248 RESID 23 (F): H 7.706 7.706 8.035 -0.329 RESID 24 (Y): HA 4.370 4.370 4.643 -0.273 RESID 24 (Y): H 7.647 7.647 7.693 -0.046 N HA C CA CB H RESID 3 (W): ----- -0.123 ----- ----- ----- -0.250 RESID 4 (Y): ----- -0.346 ----- ----- ----- -1.016 RESID 5 (S): ----- -0.022 ----- ----- ----- -0.183 RESID 6 (H): ----- -0.075 ----- ----- ----- 0.490 RESID 7 (Y): ----- 0.096 ----- ----- ----- -0.174 RESID 8 (V): ----- -0.097 ----- ----- ----- -0.555 RESID 9 (L): ----- 0.154 ----- ----- ----- 0.485 RESID 10 (K): ----- -0.101 ----- ----- ----- -0.088 RESID 11 (F): ----- 0.085 ----- ----- ----- -0.791 RESID 12 (F): ----- 0.394 ----- ----- ----- 0.148 RESID 13 (L): ----- 0.083 ----- ----- ----- 0.895 RESID 14 (L): ----- 0.162 ----- ----- ----- 0.193 RESID 15 (V): ----- 0.109 ----- ----- ----- 0.196 RESID 16 (F): ----- 0.423 ----- ----- ----- 0.406 RESID 17 (G): ----- ----- ----- ----- ----- -0.172 RESID 18 (E): ----- 0.225 ----- ----- ----- 0.226 RESID 19 (N): ----- 0.328 ----- ----- ----- 0.401 RESID 20 (G): ----- ----- ----- ----- ----- 0.773 RESID 21 (V): ----- 0.046 ----- ----- ----- -0.802 RESID 22 (F): ----- 0.046 ----- ----- ----- -0.056 RESID 23 (F): ----- -0.248 ----- ----- ----- -0.329 RESID 24 (Y): ----- -0.273 ----- ----- ----- -0.046 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 25 Average Difference: -0.104 +/- 0.263 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: 0.515 ppm Count: 23 Average Difference: -0.029 +/- 0.525 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.488 0.003 RESID 2 (A): H 8.753 8.753 8.484 0.269 RESID 3 (W): HA 4.704 4.704 4.729 -0.025 RESID 3 (W): H 8.325 8.325 8.881 -0.556 RESID 4 (Y): HA 4.486 4.486 4.816 -0.330 RESID 4 (Y): H 7.159 7.159 7.895 -0.736 RESID 5 (S): HA 4.275 4.275 4.384 -0.109 RESID 5 (S): H 7.889 7.889 8.462 -0.573 RESID 6 (H): HA 4.526 4.526 4.435 0.091 RESID 6 (H): H 8.380 8.380 8.404 -0.024 RESID 7 (Y): HA 4.416 4.416 4.196 0.220 RESID 7 (Y): H 7.851 7.851 8.312 -0.461 RESID 8 (V): HA 3.897 3.897 3.843 0.054 RESID 8 (V): H 7.692 7.692 7.872 -0.180 RESID 9 (L): HA 4.277 4.277 4.241 0.036 RESID 9 (L): H 7.758 7.758 7.401 0.357 RESID 10 (K): HA 4.029 4.029 4.228 -0.199 RESID 10 (K): H 7.706 7.706 8.058 -0.352 RESID 11 (F): HA 4.302 4.302 4.302 0.000 RESID 11 (F): H 7.846 7.846 8.789 -0.943 RESID 12 (F): HA 4.251 4.251 4.170 0.081 RESID 12 (F): H 8.361 8.361 8.117 0.244 RESID 13 (L): HA 4.168 4.168 3.956 0.212 RESID 13 (L): H 8.496 8.496 7.790 0.706 RESID 14 (L): HA 4.207 4.207 3.912 0.295 RESID 14 (L): H 8.054 8.054 7.306 0.748 RESID 15 (V): HA 3.634 3.634 3.493 0.141 RESID 15 (V): H 8.012 8.012 7.842 0.170 RESID 16 (F): HA 4.592 4.592 3.996 0.596 RESID 16 (F): H 8.478 8.478 8.651 -0.173 RESID 17 (G): H 8.130 8.130 8.170 -0.040 RESID 18 (E): HA 4.322 4.322 4.086 0.236 RESID 18 (E): H 8.322 8.322 8.022 0.300 RESID 19 (N): HA 4.793 4.793 4.700 0.093 RESID 19 (N): H 8.131 8.131 7.862 0.269 RESID 20 (G): H 8.215 8.215 7.748 0.467 RESID 21 (V): HA 3.923 3.923 4.020 -0.097 RESID 21 (V): H 7.762 7.762 8.553 -0.791 RESID 22 (F): HA 4.476 4.476 4.123 0.353 RESID 22 (F): H 7.814 7.814 7.919 -0.105 RESID 23 (F): HA 4.499 4.499 4.623 -0.124 RESID 23 (F): H 7.706 7.706 7.706 0.000 RESID 24 (Y): HA 4.370 4.370 4.621 -0.251 RESID 24 (Y): H 7.647 7.647 7.582 0.065 N HA C CA CB H RESID 3 (W): ----- -0.025 ----- ----- ----- -0.556 RESID 4 (Y): ----- -0.330 ----- ----- ----- -0.736 RESID 5 (S): ----- -0.109 ----- ----- ----- -0.573 RESID 6 (H): ----- 0.091 ----- ----- ----- -0.024 RESID 7 (Y): ----- 0.220 ----- ----- ----- -0.461 RESID 8 (V): ----- 0.054 ----- ----- ----- -0.180 RESID 9 (L): ----- 0.036 ----- ----- ----- 0.357 RESID 10 (K): ----- -0.199 ----- ----- ----- -0.352 RESID 11 (F): ----- 0.000 ----- ----- ----- -0.943 RESID 12 (F): ----- 0.081 ----- ----- ----- 0.244 RESID 13 (L): ----- 0.212 ----- ----- ----- 0.706 RESID 14 (L): ----- 0.295 ----- ----- ----- 0.748 RESID 15 (V): ----- 0.141 ----- ----- ----- 0.170 RESID 16 (F): ----- 0.596 ----- ----- ----- -0.173 RESID 17 (G): ----- ----- ----- ----- ----- -0.040 RESID 18 (E): ----- 0.236 ----- ----- ----- 0.300 RESID 19 (N): ----- 0.093 ----- ----- ----- 0.269 RESID 20 (G): ----- ----- ----- ----- ----- 0.467 RESID 21 (V): ----- -0.097 ----- ----- ----- -0.791 RESID 22 (F): ----- 0.353 ----- ----- ----- -0.105 RESID 23 (F): ----- -0.124 ----- ----- ----- 0.000 RESID 24 (Y): ----- -0.251 ----- ----- ----- 0.065 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: 25 Average Difference: -0.085 +/- 0.226 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: 0.459 ppm Count: 23 Average Difference: 0.058 +/- 0.465 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.452 0.039 RESID 2 (A): H 8.753 8.753 7.791 0.962 RESID 3 (W): HA 4.704 4.704 4.417 0.287 RESID 3 (W): H 8.325 8.325 8.565 -0.240 RESID 4 (Y): HA 4.486 4.486 4.479 0.007 RESID 4 (Y): H 7.159 7.159 8.921 -1.762 RESID 5 (S): HA 4.275 4.275 3.562 0.713 RESID 5 (S): H 7.889 7.889 8.435 -0.546 RESID 6 (H): HA 4.526 4.526 4.564 -0.038 RESID 6 (H): H 8.380 8.380 7.339 1.041 RESID 7 (Y): HA 4.416 4.416 4.322 0.094 RESID 7 (Y): H 7.851 7.851 8.226 -0.375 RESID 8 (V): HA 3.897 3.897 3.941 -0.044 RESID 8 (V): H 7.692 7.692 7.607 0.085 RESID 9 (L): HA 4.277 4.277 4.127 0.150 RESID 9 (L): H 7.758 7.758 7.572 0.186 RESID 10 (K): HA 4.029 4.029 3.984 0.045 RESID 10 (K): H 7.706 7.706 7.931 -0.225 RESID 11 (F): HA 4.302 4.302 4.178 0.124 RESID 11 (F): H 7.846 7.846 7.931 -0.085 RESID 12 (F): HA 4.251 4.251 4.118 0.133 RESID 12 (F): H 8.361 8.361 8.138 0.223 RESID 13 (L): HA 4.168 4.168 4.289 -0.121 RESID 13 (L): H 8.496 8.496 8.567 -0.071 RESID 14 (L): HA 4.207 4.207 3.931 0.276 RESID 14 (L): H 8.054 8.054 7.736 0.318 RESID 15 (V): HA 3.634 3.634 3.348 0.286 RESID 15 (V): H 8.012 8.012 7.434 0.578 RESID 16 (F): HA 4.592 4.592 4.142 0.450 RESID 16 (F): H 8.478 8.478 8.220 0.258 RESID 17 (G): H 8.130 8.130 8.154 -0.024 RESID 18 (E): HA 4.322 4.322 4.183 0.139 RESID 18 (E): H 8.322 8.322 7.990 0.332 RESID 19 (N): HA 4.793 4.793 4.762 0.031 RESID 19 (N): H 8.131 8.131 8.443 -0.312 RESID 20 (G): H 8.215 8.215 7.976 0.239 RESID 21 (V): HA 3.923 3.923 4.099 -0.176 RESID 21 (V): H 7.762 7.762 8.703 -0.941 RESID 22 (F): HA 4.476 4.476 4.239 0.237 RESID 22 (F): H 7.814 7.814 7.881 -0.067 RESID 23 (F): HA 4.499 4.499 4.565 -0.066 RESID 23 (F): H 7.706 7.706 7.871 -0.165 RESID 24 (Y): HA 4.370 4.370 4.616 -0.246 RESID 24 (Y): H 7.647 7.647 7.582 0.065 N HA C CA CB H RESID 3 (W): ----- 0.287 ----- ----- ----- -0.240 RESID 4 (Y): ----- 0.007 ----- ----- ----- -1.762 RESID 5 (S): ----- 0.713 ----- ----- ----- -0.546 RESID 6 (H): ----- -0.038 ----- ----- ----- 1.041 RESID 7 (Y): ----- 0.094 ----- ----- ----- -0.375 RESID 8 (V): ----- -0.044 ----- ----- ----- 0.085 RESID 9 (L): ----- 0.150 ----- ----- ----- 0.186 RESID 10 (K): ----- 0.045 ----- ----- ----- -0.225 RESID 11 (F): ----- 0.124 ----- ----- ----- -0.085 RESID 12 (F): ----- 0.133 ----- ----- ----- 0.223 RESID 13 (L): ----- -0.121 ----- ----- ----- -0.071 RESID 14 (L): ----- 0.276 ----- ----- ----- 0.318 RESID 15 (V): ----- 0.286 ----- ----- ----- 0.578 RESID 16 (F): ----- 0.450 ----- ----- ----- 0.258 RESID 17 (G): ----- ----- ----- ----- ----- -0.024 RESID 18 (E): ----- 0.139 ----- ----- ----- 0.332 RESID 19 (N): ----- 0.031 ----- ----- ----- -0.312 RESID 20 (G): ----- ----- ----- ----- ----- 0.239 RESID 21 (V): ----- -0.176 ----- ----- ----- -0.941 RESID 22 (F): ----- 0.237 ----- ----- ----- -0.067 RESID 23 (F): ----- -0.066 ----- ----- ----- -0.165 RESID 24 (Y): ----- -0.246 ----- ----- ----- 0.065 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 25 Average Difference: -0.116 +/- 0.228 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: 0.569 ppm Count: 23 Average Difference: 0.023 +/- 0.582 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.589 -0.098 RESID 2 (A): H 8.753 8.753 8.244 0.509 RESID 3 (W): HA 4.704 4.704 4.702 0.002 RESID 3 (W): H 8.325 8.325 8.504 -0.179 RESID 4 (Y): HA 4.486 4.486 3.605 0.881 RESID 4 (Y): H 7.159 7.159 8.456 -1.297 RESID 5 (S): HA 4.275 4.275 3.870 0.405 RESID 5 (S): H 7.889 7.889 8.287 -0.398 RESID 6 (H): HA 4.526 4.526 4.454 0.072 RESID 6 (H): H 8.380 8.380 8.266 0.114 RESID 7 (Y): HA 4.416 4.416 4.022 0.394 RESID 7 (Y): H 7.851 7.851 8.173 -0.322 RESID 8 (V): HA 3.897 3.897 3.659 0.238 RESID 8 (V): H 7.692 7.692 7.159 0.533 RESID 9 (L): HA 4.277 4.277 3.877 0.400 RESID 9 (L): H 7.758 7.758 7.242 0.516 RESID 10 (K): HA 4.029 4.029 3.798 0.231 RESID 10 (K): H 7.706 7.706 8.009 -0.303 RESID 11 (F): HA 4.302 4.302 4.213 0.089 RESID 11 (F): H 7.846 7.846 7.960 -0.114 RESID 12 (F): HA 4.251 4.251 4.251 -0.000 RESID 12 (F): H 8.361 8.361 8.219 0.142 RESID 13 (L): HA 4.168 4.168 4.028 0.140 RESID 13 (L): H 8.496 8.496 8.514 -0.018 RESID 14 (L): HA 4.207 4.207 3.918 0.289 RESID 14 (L): H 8.054 8.054 7.516 0.538 RESID 15 (V): HA 3.634 3.634 3.532 0.102 RESID 15 (V): H 8.012 8.012 7.679 0.333 RESID 16 (F): HA 4.592 4.592 4.097 0.495 RESID 16 (F): H 8.478 8.478 8.695 -0.217 RESID 17 (G): H 8.130 8.130 8.249 -0.119 RESID 18 (E): HA 4.322 4.322 4.031 0.291 RESID 18 (E): H 8.322 8.322 7.699 0.623 RESID 19 (N): HA 4.793 4.793 4.516 0.277 RESID 19 (N): H 8.131 8.131 7.917 0.214 RESID 20 (G): H 8.215 8.215 8.104 0.111 RESID 21 (V): HA 3.923 3.923 3.709 0.214 RESID 21 (V): H 7.762 7.762 8.245 -0.483 RESID 22 (F): HA 4.476 4.476 4.321 0.155 RESID 22 (F): H 7.814 7.814 7.720 0.094 RESID 23 (F): HA 4.499 4.499 4.410 0.089 RESID 23 (F): H 7.706 7.706 7.769 -0.063 RESID 24 (Y): HA 4.370 4.370 4.574 -0.204 RESID 24 (Y): H 7.647 7.647 7.316 0.331 N HA C CA CB H RESID 3 (W): ----- 0.002 ----- ----- ----- -0.179 RESID 4 (Y): ----- 0.881 ----- ----- ----- -1.297 RESID 5 (S): ----- 0.405 ----- ----- ----- -0.398 RESID 6 (H): ----- 0.072 ----- ----- ----- 0.114 RESID 7 (Y): ----- 0.394 ----- ----- ----- -0.322 RESID 8 (V): ----- 0.238 ----- ----- ----- 0.533 RESID 9 (L): ----- 0.400 ----- ----- ----- 0.516 RESID 10 (K): ----- 0.231 ----- ----- ----- -0.303 RESID 11 (F): ----- 0.089 ----- ----- ----- -0.114 RESID 12 (F): ----- -0.000 ----- ----- ----- 0.142 RESID 13 (L): ----- 0.140 ----- ----- ----- -0.018 RESID 14 (L): ----- 0.289 ----- ----- ----- 0.538 RESID 15 (V): ----- 0.102 ----- ----- ----- 0.333 RESID 16 (F): ----- 0.495 ----- ----- ----- -0.217 RESID 17 (G): ----- ----- ----- ----- ----- -0.119 RESID 18 (E): ----- 0.291 ----- ----- ----- 0.623 RESID 19 (N): ----- 0.277 ----- ----- ----- 0.214 RESID 20 (G): ----- ----- ----- ----- ----- 0.111 RESID 21 (V): ----- 0.214 ----- ----- ----- -0.483 RESID 22 (F): ----- 0.155 ----- ----- ----- 0.094 RESID 23 (F): ----- 0.089 ----- ----- ----- -0.063 RESID 24 (Y): ----- -0.204 ----- ----- ----- 0.331 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 25 Average Difference: -0.244 +/- 0.229 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: 23 Average Difference: -0.024 +/- 0.436 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.518 -0.027 RESID 2 (A): H 8.753 8.753 8.478 0.275 RESID 3 (W): HA 4.704 4.704 4.732 -0.028 RESID 3 (W): H 8.325 8.325 8.903 -0.578 RESID 4 (Y): HA 4.486 4.486 4.836 -0.350 RESID 4 (Y): H 7.159 7.159 7.691 -0.532 RESID 5 (S): HA 4.275 4.275 4.482 -0.207 RESID 5 (S): H 7.889 7.889 8.088 -0.199 RESID 6 (H): HA 4.526 4.526 4.592 -0.066 RESID 6 (H): H 8.380 8.380 7.920 0.460 RESID 7 (Y): HA 4.416 4.416 4.331 0.085 RESID 7 (Y): H 7.851 7.851 8.199 -0.348 RESID 8 (V): HA 3.897 3.897 3.878 0.019 RESID 8 (V): H 7.692 7.692 8.182 -0.490 RESID 9 (L): HA 4.277 4.277 4.108 0.169 RESID 9 (L): H 7.758 7.758 7.242 0.516 RESID 10 (K): HA 4.029 4.029 4.024 0.005 RESID 10 (K): H 7.706 7.706 7.997 -0.291 RESID 11 (F): HA 4.302 4.302 4.170 0.132 RESID 11 (F): H 7.846 7.846 8.488 -0.642 RESID 12 (F): HA 4.251 4.251 4.099 0.152 RESID 12 (F): H 8.361 8.361 7.970 0.391 RESID 13 (L): HA 4.168 4.168 4.186 -0.018 RESID 13 (L): H 8.496 8.496 8.067 0.429 RESID 14 (L): HA 4.207 4.207 3.970 0.237 RESID 14 (L): H 8.054 8.054 8.390 -0.336 RESID 15 (V): HA 3.634 3.634 3.400 0.234 RESID 15 (V): H 8.012 8.012 7.856 0.156 RESID 16 (F): HA 4.592 4.592 4.200 0.392 RESID 16 (F): H 8.478 8.478 7.871 0.607 RESID 17 (G): H 8.130 8.130 8.497 -0.367 RESID 18 (E): HA 4.322 4.322 3.740 0.582 RESID 18 (E): H 8.322 8.322 8.187 0.135 RESID 19 (N): HA 4.793 4.793 4.535 0.258 RESID 19 (N): H 8.131 8.131 7.571 0.560 RESID 20 (G): H 8.215 8.215 7.525 0.690 RESID 21 (V): HA 3.923 3.923 3.417 0.506 RESID 21 (V): H 7.762 7.762 8.059 -0.297 RESID 22 (F): HA 4.476 4.476 4.753 -0.277 RESID 22 (F): H 7.814 7.814 7.549 0.265 RESID 23 (F): HA 4.499 4.499 4.673 -0.174 RESID 23 (F): H 7.706 7.706 7.981 -0.275 RESID 24 (Y): HA 4.370 4.370 4.782 -0.412 RESID 24 (Y): H 7.647 7.647 8.344 -0.697 N HA C CA CB H RESID 3 (W): ----- -0.028 ----- ----- ----- -0.578 RESID 4 (Y): ----- -0.350 ----- ----- ----- -0.532 RESID 5 (S): ----- -0.207 ----- ----- ----- -0.199 RESID 6 (H): ----- -0.066 ----- ----- ----- 0.460 RESID 7 (Y): ----- 0.085 ----- ----- ----- -0.348 RESID 8 (V): ----- 0.019 ----- ----- ----- -0.490 RESID 9 (L): ----- 0.169 ----- ----- ----- 0.516 RESID 10 (K): ----- 0.005 ----- ----- ----- -0.291 RESID 11 (F): ----- 0.132 ----- ----- ----- -0.642 RESID 12 (F): ----- 0.152 ----- ----- ----- 0.391 RESID 13 (L): ----- -0.018 ----- ----- ----- 0.429 RESID 14 (L): ----- 0.237 ----- ----- ----- -0.336 RESID 15 (V): ----- 0.234 ----- ----- ----- 0.156 RESID 16 (F): ----- 0.392 ----- ----- ----- 0.607 RESID 17 (G): ----- ----- ----- ----- ----- -0.367 RESID 18 (E): ----- 0.582 ----- ----- ----- 0.135 RESID 19 (N): ----- 0.258 ----- ----- ----- 0.560 RESID 20 (G): ----- ----- ----- ----- ----- 0.690 RESID 21 (V): ----- 0.506 ----- ----- ----- -0.297 RESID 22 (F): ----- -0.277 ----- ----- ----- 0.265 RESID 23 (F): ----- -0.174 ----- ----- ----- -0.275 RESID 24 (Y): ----- -0.412 ----- ----- ----- -0.697 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 25 Average Difference: -0.112 +/- 0.284 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: 23 Average Difference: 0.025 +/- 0.455 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.726 -0.235 RESID 2 (A): H 8.753 8.753 8.517 0.236 RESID 3 (W): HA 4.704 4.704 4.717 -0.013 RESID 3 (W): H 8.325 8.325 8.636 -0.311 RESID 4 (Y): HA 4.486 4.486 4.780 -0.294 RESID 4 (Y): H 7.159 7.159 8.377 -1.218 RESID 5 (S): HA 4.275 4.275 3.912 0.363 RESID 5 (S): H 7.889 7.889 7.948 -0.059 RESID 6 (H): HA 4.526 4.526 4.392 0.134 RESID 6 (H): H 8.380 8.380 7.534 0.846 RESID 7 (Y): HA 4.416 4.416 4.144 0.272 RESID 7 (Y): H 7.851 7.851 7.812 0.039 RESID 8 (V): HA 3.897 3.897 3.824 0.073 RESID 8 (V): H 7.692 7.692 7.881 -0.189 RESID 9 (L): HA 4.277 4.277 3.928 0.349 RESID 9 (L): H 7.758 7.758 7.499 0.259 RESID 10 (K): HA 4.029 4.029 3.870 0.159 RESID 10 (K): H 7.706 7.706 7.800 -0.094 RESID 11 (F): HA 4.302 4.302 4.138 0.164 RESID 11 (F): H 7.846 7.846 8.224 -0.378 RESID 12 (F): HA 4.251 4.251 4.012 0.239 RESID 12 (F): H 8.361 8.361 8.086 0.275 RESID 13 (L): HA 4.168 4.168 4.085 0.083 RESID 13 (L): H 8.496 8.496 7.977 0.519 RESID 14 (L): HA 4.207 4.207 3.927 0.280 RESID 14 (L): H 8.054 8.054 8.083 -0.029 RESID 15 (V): HA 3.634 3.634 3.423 0.211 RESID 15 (V): H 8.012 8.012 7.530 0.482 RESID 16 (F): HA 4.592 4.592 4.197 0.395 RESID 16 (F): H 8.478 8.478 8.527 -0.049 RESID 17 (G): H 8.130 8.130 8.781 -0.651 RESID 18 (E): HA 4.322 4.322 4.067 0.255 RESID 18 (E): H 8.322 8.322 7.771 0.551 RESID 19 (N): HA 4.793 4.793 4.456 0.337 RESID 19 (N): H 8.131 8.131 7.658 0.473 RESID 20 (G): H 8.215 8.215 7.785 0.430 RESID 21 (V): HA 3.923 3.923 3.775 0.148 RESID 21 (V): H 7.762 7.762 8.486 -0.724 RESID 22 (F): HA 4.476 4.476 4.245 0.231 RESID 22 (F): H 7.814 7.814 8.267 -0.453 RESID 23 (F): HA 4.499 4.499 4.558 -0.059 RESID 23 (F): H 7.706 7.706 7.832 -0.126 RESID 24 (Y): HA 4.370 4.370 4.645 -0.275 RESID 24 (Y): H 7.647 7.647 7.796 -0.149 N HA C CA CB H RESID 3 (W): ----- -0.013 ----- ----- ----- -0.311 RESID 4 (Y): ----- -0.294 ----- ----- ----- -1.218 RESID 5 (S): ----- 0.363 ----- ----- ----- -0.059 RESID 6 (H): ----- 0.134 ----- ----- ----- 0.846 RESID 7 (Y): ----- 0.272 ----- ----- ----- 0.039 RESID 8 (V): ----- 0.073 ----- ----- ----- -0.189 RESID 9 (L): ----- 0.349 ----- ----- ----- 0.259 RESID 10 (K): ----- 0.159 ----- ----- ----- -0.094 RESID 11 (F): ----- 0.164 ----- ----- ----- -0.378 RESID 12 (F): ----- 0.239 ----- ----- ----- 0.275 RESID 13 (L): ----- 0.083 ----- ----- ----- 0.519 RESID 14 (L): ----- 0.280 ----- ----- ----- -0.029 RESID 15 (V): ----- 0.211 ----- ----- ----- 0.482 RESID 16 (F): ----- 0.395 ----- ----- ----- -0.049 RESID 17 (G): ----- ----- ----- ----- ----- -0.651 RESID 18 (E): ----- 0.255 ----- ----- ----- 0.551 RESID 19 (N): ----- 0.337 ----- ----- ----- 0.473 RESID 20 (G): ----- ----- ----- ----- ----- 0.430 RESID 21 (V): ----- 0.148 ----- ----- ----- -0.724 RESID 22 (F): ----- 0.231 ----- ----- ----- -0.453 RESID 23 (F): ----- -0.059 ----- ----- ----- -0.126 RESID 24 (Y): ----- -0.275 ----- ----- ----- -0.149 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: 25 Average Difference: -0.151 +/- 0.207 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: 0.471 ppm Count: 23 Average Difference: 0.014 +/- 0.481 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.067 0.424 RESID 2 (A): H 8.753 8.753 8.678 0.075 RESID 3 (W): HA 4.704 4.704 4.576 0.128 RESID 3 (W): H 8.325 8.325 8.381 -0.056 RESID 4 (Y): HA 4.486 4.486 4.732 -0.246 RESID 4 (Y): H 7.159 7.159 8.480 -1.321 RESID 5 (S): HA 4.275 4.275 3.913 0.362 RESID 5 (S): H 7.889 7.889 7.779 0.110 RESID 6 (H): HA 4.526 4.526 4.375 0.151 RESID 6 (H): H 8.380 8.380 7.589 0.791 RESID 7 (Y): HA 4.416 4.416 4.387 0.029 RESID 7 (Y): H 7.851 7.851 7.692 0.159 RESID 8 (V): HA 3.897 3.897 3.928 -0.031 RESID 8 (V): H 7.692 7.692 8.021 -0.329 RESID 9 (L): HA 4.277 4.277 4.062 0.215 RESID 9 (L): H 7.758 7.758 7.451 0.307 RESID 10 (K): HA 4.029 4.029 4.011 0.017 RESID 10 (K): H 7.706 7.706 7.947 -0.241 RESID 11 (F): HA 4.302 4.302 4.191 0.111 RESID 11 (F): H 7.846 7.846 8.489 -0.643 RESID 12 (F): HA 4.251 4.251 4.260 -0.009 RESID 12 (F): H 8.361 8.361 8.585 -0.224 RESID 13 (L): HA 4.168 4.168 3.953 0.215 RESID 13 (L): H 8.496 8.496 8.309 0.187 RESID 14 (L): HA 4.207 4.207 4.123 0.084 RESID 14 (L): H 8.054 8.054 7.751 0.303 RESID 15 (V): HA 3.634 3.634 3.361 0.273 RESID 15 (V): H 8.012 8.012 8.399 -0.387 RESID 16 (F): HA 4.592 4.592 4.034 0.558 RESID 16 (F): H 8.478 8.478 8.072 0.406 RESID 17 (G): H 8.130 8.130 7.640 0.490 RESID 18 (E): HA 4.322 4.322 3.906 0.416 RESID 18 (E): H 8.322 8.322 8.225 0.097 RESID 19 (N): HA 4.793 4.793 4.429 0.364 RESID 19 (N): H 8.131 8.131 8.082 0.049 RESID 20 (G): H 8.215 8.215 7.736 0.479 RESID 21 (V): HA 3.923 3.923 3.839 0.084 RESID 21 (V): H 7.762 7.762 8.157 -0.395 RESID 22 (F): HA 4.476 4.476 4.029 0.447 RESID 22 (F): H 7.814 7.814 8.288 -0.474 RESID 23 (F): HA 4.499 4.499 4.665 -0.166 RESID 23 (F): H 7.706 7.706 8.354 -0.648 RESID 24 (Y): HA 4.370 4.370 4.248 0.122 RESID 24 (Y): H 7.647 7.647 8.500 -0.853 N HA C CA CB H RESID 3 (W): ----- 0.128 ----- ----- ----- -0.056 RESID 4 (Y): ----- -0.246 ----- ----- ----- -1.321 RESID 5 (S): ----- 0.362 ----- ----- ----- 0.110 RESID 6 (H): ----- 0.151 ----- ----- ----- 0.791 RESID 7 (Y): ----- 0.029 ----- ----- ----- 0.159 RESID 8 (V): ----- -0.031 ----- ----- ----- -0.329 RESID 9 (L): ----- 0.215 ----- ----- ----- 0.307 RESID 10 (K): ----- 0.017 ----- ----- ----- -0.241 RESID 11 (F): ----- 0.111 ----- ----- ----- -0.643 RESID 12 (F): ----- -0.009 ----- ----- ----- -0.224 RESID 13 (L): ----- 0.215 ----- ----- ----- 0.187 RESID 14 (L): ----- 0.084 ----- ----- ----- 0.303 RESID 15 (V): ----- 0.273 ----- ----- ----- -0.387 RESID 16 (F): ----- 0.558 ----- ----- ----- 0.406 RESID 17 (G): ----- ----- ----- ----- ----- 0.490 RESID 18 (E): ----- 0.416 ----- ----- ----- 0.097 RESID 19 (N): ----- 0.364 ----- ----- ----- 0.049 RESID 20 (G): ----- ----- ----- ----- ----- 0.479 RESID 21 (V): ----- 0.084 ----- ----- ----- -0.395 RESID 22 (F): ----- 0.447 ----- ----- ----- -0.474 RESID 23 (F): ----- -0.166 ----- ----- ----- -0.648 RESID 24 (Y): ----- 0.122 ----- ----- ----- -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: 0.291 ppm Count: 25 Average Difference: -0.203 +/- 0.214 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: 0.493 ppm Count: 23 Average Difference: 0.092 +/- 0.495 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.474 0.017 RESID 2 (A): H 8.753 8.753 8.563 0.190 RESID 3 (W): HA 4.704 4.704 4.698 0.006 RESID 3 (W): H 8.325 8.325 8.705 -0.380 RESID 4 (Y): HA 4.486 4.486 4.826 -0.340 RESID 4 (Y): H 7.159 7.159 7.196 -0.037 RESID 5 (S): HA 4.275 4.275 3.890 0.385 RESID 5 (S): H 7.889 7.889 8.120 -0.231 RESID 6 (H): HA 4.526 4.526 4.313 0.213 RESID 6 (H): H 8.380 8.380 8.085 0.295 RESID 7 (Y): HA 4.416 4.416 4.332 0.084 RESID 7 (Y): H 7.851 7.851 8.053 -0.202 RESID 8 (V): HA 3.897 3.897 3.839 0.058 RESID 8 (V): H 7.692 7.692 7.900 -0.208 RESID 9 (L): HA 4.277 4.277 3.969 0.308 RESID 9 (L): H 7.758 7.758 7.407 0.351 RESID 10 (K): HA 4.029 4.029 4.009 0.020 RESID 10 (K): H 7.706 7.706 7.711 -0.005 RESID 11 (F): HA 4.302 4.302 4.251 0.051 RESID 11 (F): H 7.846 7.846 8.085 -0.239 RESID 12 (F): HA 4.251 4.251 4.145 0.106 RESID 12 (F): H 8.361 8.361 8.218 0.143 RESID 13 (L): HA 4.168 4.168 4.157 0.011 RESID 13 (L): H 8.496 8.496 8.234 0.262 RESID 14 (L): HA 4.207 4.207 4.463 -0.256 RESID 14 (L): H 8.054 8.054 7.616 0.438 RESID 15 (V): HA 3.634 3.634 3.753 -0.119 RESID 15 (V): H 8.012 8.012 6.933 1.079 RESID 16 (F): HA 4.592 4.592 4.280 0.312 RESID 16 (F): H 8.478 8.478 8.534 -0.056 RESID 17 (G): H 8.130 8.130 7.810 0.320 RESID 18 (E): HA 4.322 4.322 4.202 0.120 RESID 18 (E): H 8.322 8.322 7.978 0.344 RESID 19 (N): HA 4.793 4.793 4.684 0.109 RESID 19 (N): H 8.131 8.131 7.588 0.543 RESID 20 (G): H 8.215 8.215 7.566 0.649 RESID 21 (V): HA 3.923 3.923 4.205 -0.282 RESID 21 (V): H 7.762 7.762 8.309 -0.547 RESID 22 (F): HA 4.476 4.476 4.581 -0.105 RESID 22 (F): H 7.814 7.814 7.769 0.045 RESID 23 (F): HA 4.499 4.499 4.725 -0.226 RESID 23 (F): H 7.706 7.706 7.803 -0.097 RESID 24 (Y): HA 4.370 4.370 4.582 -0.212 RESID 24 (Y): H 7.647 7.647 7.906 -0.259 N HA C CA CB H RESID 3 (W): ----- 0.006 ----- ----- ----- -0.380 RESID 4 (Y): ----- -0.340 ----- ----- ----- -0.037 RESID 5 (S): ----- 0.385 ----- ----- ----- -0.231 RESID 6 (H): ----- 0.213 ----- ----- ----- 0.295 RESID 7 (Y): ----- 0.084 ----- ----- ----- -0.202 RESID 8 (V): ----- 0.058 ----- ----- ----- -0.208 RESID 9 (L): ----- 0.308 ----- ----- ----- 0.351 RESID 10 (K): ----- 0.020 ----- ----- ----- -0.005 RESID 11 (F): ----- 0.051 ----- ----- ----- -0.239 RESID 12 (F): ----- 0.106 ----- ----- ----- 0.143 RESID 13 (L): ----- 0.011 ----- ----- ----- 0.262 RESID 14 (L): ----- -0.256 ----- ----- ----- 0.438 RESID 15 (V): ----- -0.119 ----- ----- ----- 1.079 RESID 16 (F): ----- 0.312 ----- ----- ----- -0.056 RESID 17 (G): ----- ----- ----- ----- ----- 0.320 RESID 18 (E): ----- 0.120 ----- ----- ----- 0.344 RESID 19 (N): ----- 0.109 ----- ----- ----- 0.543 RESID 20 (G): ----- ----- ----- ----- ----- 0.649 RESID 21 (V): ----- -0.282 ----- ----- ----- -0.547 RESID 22 (F): ----- -0.105 ----- ----- ----- 0.045 RESID 23 (F): ----- -0.226 ----- ----- ----- -0.097 RESID 24 (Y): ----- -0.212 ----- ----- ----- -0.259 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 25 Average Difference: -0.064 +/- 0.222 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: 0.382 ppm Count: 23 Average Difference: -0.104 +/- 0.375 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.047 0.444 RESID 2 (A): H 8.753 8.753 7.889 0.864 RESID 3 (W): HA 4.704 4.704 4.819 -0.115 RESID 3 (W): H 8.325 8.325 8.594 -0.269 RESID 4 (Y): HA 4.486 4.486 4.929 -0.443 RESID 4 (Y): H 7.159 7.159 7.113 0.046 RESID 5 (S): HA 4.275 4.275 4.420 -0.145 RESID 5 (S): H 7.889 7.889 7.984 -0.095 RESID 6 (H): HA 4.526 4.526 4.457 0.069 RESID 6 (H): H 8.380 8.380 7.663 0.717 RESID 7 (Y): HA 4.416 4.416 4.316 0.100 RESID 7 (Y): H 7.851 7.851 8.386 -0.535 RESID 8 (V): HA 3.897 3.897 3.874 0.023 RESID 8 (V): H 7.692 7.692 8.143 -0.451 RESID 9 (L): HA 4.277 4.277 4.040 0.237 RESID 9 (L): H 7.758 7.758 7.743 0.015 RESID 10 (K): HA 4.029 4.029 3.995 0.034 RESID 10 (K): H 7.706 7.706 7.966 -0.260 RESID 11 (F): HA 4.302 4.302 4.244 0.058 RESID 11 (F): H 7.846 7.846 8.086 -0.240 RESID 12 (F): HA 4.251 4.251 4.136 0.115 RESID 12 (F): H 8.361 8.361 8.182 0.179 RESID 13 (L): HA 4.168 4.168 4.138 0.030 RESID 13 (L): H 8.496 8.496 8.792 -0.296 RESID 14 (L): HA 4.207 4.207 3.998 0.209 RESID 14 (L): H 8.054 8.054 8.051 0.003 RESID 15 (V): HA 3.634 3.634 3.456 0.178 RESID 15 (V): H 8.012 8.012 7.484 0.528 RESID 16 (F): HA 4.592 4.592 4.297 0.295 RESID 16 (F): H 8.478 8.478 8.651 -0.173 RESID 17 (G): H 8.130 8.130 8.334 -0.204 RESID 18 (E): HA 4.322 4.322 4.199 0.123 RESID 18 (E): H 8.322 8.322 7.587 0.735 RESID 19 (N): HA 4.793 4.793 4.565 0.228 RESID 19 (N): H 8.131 8.131 7.906 0.225 RESID 20 (G): H 8.215 8.215 7.765 0.450 RESID 21 (V): HA 3.923 3.923 4.110 -0.187 RESID 21 (V): H 7.762 7.762 8.031 -0.269 RESID 22 (F): HA 4.476 4.476 4.270 0.206 RESID 22 (F): H 7.814 7.814 7.565 0.249 RESID 23 (F): HA 4.499 4.499 4.472 0.027 RESID 23 (F): H 7.706 7.706 8.506 -0.800 RESID 24 (Y): HA 4.370 4.370 4.542 -0.172 RESID 24 (Y): H 7.647 7.647 7.569 0.078 N HA C CA CB H RESID 3 (W): ----- -0.115 ----- ----- ----- -0.269 RESID 4 (Y): ----- -0.443 ----- ----- ----- 0.046 RESID 5 (S): ----- -0.145 ----- ----- ----- -0.095 RESID 6 (H): ----- 0.069 ----- ----- ----- 0.717 RESID 7 (Y): ----- 0.100 ----- ----- ----- -0.535 RESID 8 (V): ----- 0.023 ----- ----- ----- -0.451 RESID 9 (L): ----- 0.237 ----- ----- ----- 0.015 RESID 10 (K): ----- 0.034 ----- ----- ----- -0.260 RESID 11 (F): ----- 0.058 ----- ----- ----- -0.240 RESID 12 (F): ----- 0.115 ----- ----- ----- 0.179 RESID 13 (L): ----- 0.030 ----- ----- ----- -0.296 RESID 14 (L): ----- 0.209 ----- ----- ----- 0.003 RESID 15 (V): ----- 0.178 ----- ----- ----- 0.528 RESID 16 (F): ----- 0.295 ----- ----- ----- -0.173 RESID 17 (G): ----- ----- ----- ----- ----- -0.204 RESID 18 (E): ----- 0.123 ----- ----- ----- 0.735 RESID 19 (N): ----- 0.228 ----- ----- ----- 0.225 RESID 20 (G): ----- ----- ----- ----- ----- 0.450 RESID 21 (V): ----- -0.187 ----- ----- ----- -0.269 RESID 22 (F): ----- 0.206 ----- ----- ----- 0.249 RESID 23 (F): ----- 0.027 ----- ----- ----- -0.800 RESID 24 (Y): ----- -0.172 ----- ----- ----- 0.078 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 25 Average Difference: -0.117 +/- 0.222 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: 0.417 ppm Count: 23 Average Difference: -0.022 +/- 0.426 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.080 0.411 RESID 2 (A): H 8.753 8.753 7.257 1.496 RESID 3 (W): HA 4.704 4.704 4.861 -0.157 RESID 3 (W): H 8.325 8.325 8.120 0.205 RESID 4 (Y): HA 4.486 4.486 5.047 -0.561 RESID 4 (Y): H 7.159 7.159 7.544 -0.385 RESID 5 (S): HA 4.275 4.275 3.875 0.400 RESID 5 (S): H 7.889 7.889 8.290 -0.401 RESID 6 (H): HA 4.526 4.526 4.490 0.036 RESID 6 (H): H 8.380 8.380 8.543 -0.163 RESID 7 (Y): HA 4.416 4.416 4.271 0.145 RESID 7 (Y): H 7.851 7.851 8.167 -0.316 RESID 8 (V): HA 3.897 3.897 3.887 0.010 RESID 8 (V): H 7.692 7.692 8.770 -1.078 RESID 9 (L): HA 4.277 4.277 4.211 0.066 RESID 9 (L): H 7.758 7.758 7.579 0.179 RESID 10 (K): HA 4.029 4.029 3.977 0.052 RESID 10 (K): H 7.706 7.706 7.790 -0.084 RESID 11 (F): HA 4.302 4.302 4.228 0.074 RESID 11 (F): H 7.846 7.846 8.112 -0.266 RESID 12 (F): HA 4.251 4.251 4.189 0.062 RESID 12 (F): H 8.361 8.361 8.483 -0.122 RESID 13 (L): HA 4.168 4.168 3.986 0.182 RESID 13 (L): H 8.496 8.496 8.395 0.101 RESID 14 (L): HA 4.207 4.207 4.053 0.154 RESID 14 (L): H 8.054 8.054 7.541 0.513 RESID 15 (V): HA 3.634 3.634 3.738 -0.104 RESID 15 (V): H 8.012 8.012 7.122 0.890 RESID 16 (F): HA 4.592 4.592 4.070 0.522 RESID 16 (F): H 8.478 8.478 8.340 0.138 RESID 17 (G): H 8.130 8.130 7.484 0.646 RESID 18 (E): HA 4.322 4.322 3.988 0.334 RESID 18 (E): H 8.322 8.322 7.772 0.550 RESID 19 (N): HA 4.793 4.793 4.486 0.307 RESID 19 (N): H 8.131 8.131 7.820 0.311 RESID 20 (G): H 8.215 8.215 7.200 1.015 RESID 21 (V): HA 3.923 3.923 3.656 0.267 RESID 21 (V): H 7.762 7.762 8.324 -0.562 RESID 22 (F): HA 4.476 4.476 4.005 0.471 RESID 22 (F): H 7.814 7.814 8.263 -0.449 RESID 23 (F): HA 4.499 4.499 4.530 -0.031 RESID 23 (F): H 7.706 7.706 7.661 0.045 RESID 24 (Y): HA 4.370 4.370 4.126 0.244 RESID 24 (Y): H 7.647 7.647 8.356 -0.709 N HA C CA CB H RESID 3 (W): ----- -0.157 ----- ----- ----- 0.205 RESID 4 (Y): ----- -0.561 ----- ----- ----- -0.385 RESID 5 (S): ----- 0.400 ----- ----- ----- -0.401 RESID 6 (H): ----- 0.036 ----- ----- ----- -0.163 RESID 7 (Y): ----- 0.145 ----- ----- ----- -0.316 RESID 8 (V): ----- 0.010 ----- ----- ----- -1.078 RESID 9 (L): ----- 0.066 ----- ----- ----- 0.179 RESID 10 (K): ----- 0.052 ----- ----- ----- -0.084 RESID 11 (F): ----- 0.074 ----- ----- ----- -0.266 RESID 12 (F): ----- 0.062 ----- ----- ----- -0.122 RESID 13 (L): ----- 0.182 ----- ----- ----- 0.101 RESID 14 (L): ----- 0.154 ----- ----- ----- 0.513 RESID 15 (V): ----- -0.104 ----- ----- ----- 0.890 RESID 16 (F): ----- 0.522 ----- ----- ----- 0.138 RESID 17 (G): ----- ----- ----- ----- ----- 0.646 RESID 18 (E): ----- 0.334 ----- ----- ----- 0.550 RESID 19 (N): ----- 0.307 ----- ----- ----- 0.311 RESID 20 (G): ----- ----- ----- ----- ----- 1.015 RESID 21 (V): ----- 0.267 ----- ----- ----- -0.562 RESID 22 (F): ----- 0.471 ----- ----- ----- -0.449 RESID 23 (F): ----- -0.031 ----- ----- ----- 0.045 RESID 24 (Y): ----- 0.244 ----- ----- ----- -0.709 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 25 Average Difference: -0.155 +/- 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: 0.588 ppm Count: 23 Average Difference: -0.067 +/- 0.597 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.129 0.362 RESID 2 (A): H 8.753 8.753 8.052 0.701 RESID 3 (W): HA 4.704 4.704 4.847 -0.143 RESID 3 (W): H 8.325 8.325 8.389 -0.064 RESID 4 (Y): HA 4.486 4.486 4.560 -0.074 RESID 4 (Y): H 7.159 7.159 8.330 -1.171 RESID 5 (S): HA 4.275 4.275 4.229 0.046 RESID 5 (S): H 7.889 7.889 7.188 0.701 RESID 6 (H): HA 4.526 4.526 4.570 -0.044 RESID 6 (H): H 8.380 8.380 7.608 0.772 RESID 7 (Y): HA 4.416 4.416 4.094 0.322 RESID 7 (Y): H 7.851 7.851 8.336 -0.485 RESID 8 (V): HA 3.897 3.897 3.598 0.299 RESID 8 (V): H 7.692 7.692 7.666 0.026 RESID 9 (L): HA 4.277 4.277 3.981 0.296 RESID 9 (L): H 7.758 7.758 7.269 0.489 RESID 10 (K): HA 4.029 4.029 3.882 0.147 RESID 10 (K): H 7.706 7.706 7.499 0.207 RESID 11 (F): HA 4.302 4.302 4.121 0.181 RESID 11 (F): H 7.846 7.846 8.590 -0.744 RESID 12 (F): HA 4.251 4.251 4.216 0.035 RESID 12 (F): H 8.361 8.361 8.088 0.273 RESID 13 (L): HA 4.168 4.168 4.024 0.144 RESID 13 (L): H 8.496 8.496 7.980 0.516 RESID 14 (L): HA 4.207 4.207 4.008 0.199 RESID 14 (L): H 8.054 8.054 7.411 0.643 RESID 15 (V): HA 3.634 3.634 3.547 0.087 RESID 15 (V): H 8.012 8.012 8.281 -0.269 RESID 16 (F): HA 4.592 4.592 4.261 0.331 RESID 16 (F): H 8.478 8.478 8.421 0.057 RESID 17 (G): H 8.130 8.130 7.723 0.407 RESID 18 (E): HA 4.322 4.322 4.370 -0.048 RESID 18 (E): H 8.322 8.322 7.723 0.599 RESID 19 (N): HA 4.793 4.793 4.588 0.205 RESID 19 (N): H 8.131 8.131 7.586 0.545 RESID 20 (G): H 8.215 8.215 7.619 0.596 RESID 21 (V): HA 3.923 3.923 4.045 -0.122 RESID 21 (V): H 7.762 7.762 8.254 -0.492 RESID 22 (F): HA 4.476 4.476 4.487 -0.011 RESID 22 (F): H 7.814 7.814 7.478 0.336 RESID 23 (F): HA 4.499 4.499 4.626 -0.127 RESID 23 (F): H 7.706 7.706 7.872 -0.166 RESID 24 (Y): HA 4.370 4.370 4.554 -0.184 RESID 24 (Y): H 7.647 7.647 7.684 -0.037 N HA C CA CB H RESID 3 (W): ----- -0.143 ----- ----- ----- -0.064 RESID 4 (Y): ----- -0.074 ----- ----- ----- -1.171 RESID 5 (S): ----- 0.046 ----- ----- ----- 0.701 RESID 6 (H): ----- -0.044 ----- ----- ----- 0.772 RESID 7 (Y): ----- 0.322 ----- ----- ----- -0.485 RESID 8 (V): ----- 0.299 ----- ----- ----- 0.026 RESID 9 (L): ----- 0.296 ----- ----- ----- 0.489 RESID 10 (K): ----- 0.147 ----- ----- ----- 0.207 RESID 11 (F): ----- 0.181 ----- ----- ----- -0.744 RESID 12 (F): ----- 0.035 ----- ----- ----- 0.273 RESID 13 (L): ----- 0.144 ----- ----- ----- 0.516 RESID 14 (L): ----- 0.199 ----- ----- ----- 0.643 RESID 15 (V): ----- 0.087 ----- ----- ----- -0.269 RESID 16 (F): ----- 0.331 ----- ----- ----- 0.057 RESID 17 (G): ----- ----- ----- ----- ----- 0.407 RESID 18 (E): ----- -0.048 ----- ----- ----- 0.599 RESID 19 (N): ----- 0.205 ----- ----- ----- 0.545 RESID 20 (G): ----- ----- ----- ----- ----- 0.596 RESID 21 (V): ----- -0.122 ----- ----- ----- -0.492 RESID 22 (F): ----- -0.011 ----- ----- ----- 0.336 RESID 23 (F): ----- -0.127 ----- ----- ----- -0.166 RESID 24 (Y): ----- -0.184 ----- ----- ----- -0.037 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 25 Average Difference: -0.095 +/- 0.181 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: 0.528 ppm Count: 23 Average Difference: -0.149 +/- 0.518 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.603 -0.112 RESID 2 (A): H 8.753 8.753 8.482 0.271 RESID 3 (W): HA 4.704 4.704 4.635 0.069 RESID 3 (W): H 8.325 8.325 9.016 -0.691 RESID 4 (Y): HA 4.486 4.486 5.045 -0.559 RESID 4 (Y): H 7.159 7.159 7.427 -0.268 RESID 5 (S): HA 4.275 4.275 4.449 -0.174 RESID 5 (S): H 7.889 7.889 7.810 0.079 RESID 6 (H): HA 4.526 4.526 4.316 0.210 RESID 6 (H): H 8.380 8.380 8.452 -0.072 RESID 7 (Y): HA 4.416 4.416 4.296 0.120 RESID 7 (Y): H 7.851 7.851 8.071 -0.220 RESID 8 (V): HA 3.897 3.897 3.951 -0.054 RESID 8 (V): H 7.692 7.692 7.982 -0.290 RESID 9 (L): HA 4.277 4.277 4.102 0.175 RESID 9 (L): H 7.758 7.758 7.381 0.377 RESID 10 (K): HA 4.029 4.029 4.002 0.027 RESID 10 (K): H 7.706 7.706 8.337 -0.631 RESID 11 (F): HA 4.302 4.302 4.237 0.065 RESID 11 (F): H 7.846 7.846 8.535 -0.689 RESID 12 (F): HA 4.251 4.251 4.094 0.157 RESID 12 (F): H 8.361 8.361 8.067 0.294 RESID 13 (L): HA 4.168 4.168 3.977 0.191 RESID 13 (L): H 8.496 8.496 8.267 0.229 RESID 14 (L): HA 4.207 4.207 3.969 0.238 RESID 14 (L): H 8.054 8.054 8.092 -0.038 RESID 15 (V): HA 3.634 3.634 3.358 0.276 RESID 15 (V): H 8.012 8.012 7.775 0.237 RESID 16 (F): HA 4.592 4.592 4.001 0.591 RESID 16 (F): H 8.478 8.478 7.965 0.513 RESID 17 (G): H 8.130 8.130 8.216 -0.086 RESID 18 (E): HA 4.322 4.322 3.994 0.328 RESID 18 (E): H 8.322 8.322 7.864 0.458 RESID 19 (N): HA 4.793 4.793 4.460 0.333 RESID 19 (N): H 8.131 8.131 8.608 -0.477 RESID 20 (G): H 8.215 8.215 8.144 0.071 RESID 21 (V): HA 3.923 3.923 4.014 -0.091 RESID 21 (V): H 7.762 7.762 8.217 -0.455 RESID 22 (F): HA 4.476 4.476 4.049 0.427 RESID 22 (F): H 7.814 7.814 8.477 -0.663 RESID 23 (F): HA 4.499 4.499 4.503 -0.004 RESID 23 (F): H 7.706 7.706 7.685 0.021 RESID 24 (Y): HA 4.370 4.370 4.141 0.229 RESID 24 (Y): H 7.647 7.647 8.135 -0.488 N HA C CA CB H RESID 3 (W): ----- 0.069 ----- ----- ----- -0.691 RESID 4 (Y): ----- -0.559 ----- ----- ----- -0.268 RESID 5 (S): ----- -0.174 ----- ----- ----- 0.079 RESID 6 (H): ----- 0.210 ----- ----- ----- -0.072 RESID 7 (Y): ----- 0.120 ----- ----- ----- -0.220 RESID 8 (V): ----- -0.054 ----- ----- ----- -0.290 RESID 9 (L): ----- 0.175 ----- ----- ----- 0.377 RESID 10 (K): ----- 0.027 ----- ----- ----- -0.631 RESID 11 (F): ----- 0.065 ----- ----- ----- -0.689 RESID 12 (F): ----- 0.157 ----- ----- ----- 0.294 RESID 13 (L): ----- 0.191 ----- ----- ----- 0.229 RESID 14 (L): ----- 0.238 ----- ----- ----- -0.038 RESID 15 (V): ----- 0.276 ----- ----- ----- 0.237 RESID 16 (F): ----- 0.591 ----- ----- ----- 0.513 RESID 17 (G): ----- ----- ----- ----- ----- -0.086 RESID 18 (E): ----- 0.328 ----- ----- ----- 0.458 RESID 19 (N): ----- 0.333 ----- ----- ----- -0.477 RESID 20 (G): ----- ----- ----- ----- ----- 0.071 RESID 21 (V): ----- -0.091 ----- ----- ----- -0.455 RESID 22 (F): ----- 0.427 ----- ----- ----- -0.663 RESID 23 (F): ----- -0.004 ----- ----- ----- 0.021 RESID 24 (Y): ----- 0.229 ----- ----- ----- -0.488 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 25 Average Difference: -0.143 +/- 0.238 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: 0.394 ppm Count: 23 Average Difference: 0.110 +/- 0.387 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.726 -0.235 RESID 2 (A): H 8.753 8.753 8.467 0.286 RESID 3 (W): HA 4.704 4.704 4.705 -0.001 RESID 3 (W): H 8.325 8.325 8.756 -0.431 RESID 4 (Y): HA 4.486 4.486 5.108 -0.622 RESID 4 (Y): H 7.159 7.159 7.360 -0.201 RESID 5 (S): HA 4.275 4.275 3.880 0.395 RESID 5 (S): H 7.889 7.889 8.351 -0.462 RESID 6 (H): HA 4.526 4.526 4.506 0.020 RESID 6 (H): H 8.380 8.380 8.694 -0.314 RESID 7 (Y): HA 4.416 4.416 4.360 0.056 RESID 7 (Y): H 7.851 7.851 8.138 -0.287 RESID 8 (V): HA 3.897 3.897 3.939 -0.042 RESID 8 (V): H 7.692 7.692 8.842 -1.150 RESID 9 (L): HA 4.277 4.277 4.024 0.253 RESID 9 (L): H 7.758 7.758 7.491 0.267 RESID 10 (K): HA 4.029 4.029 4.061 -0.032 RESID 10 (K): H 7.706 7.706 7.879 -0.173 RESID 11 (F): HA 4.302 4.302 4.268 0.034 RESID 11 (F): H 7.846 7.846 8.134 -0.288 RESID 12 (F): HA 4.251 4.251 4.196 0.055 RESID 12 (F): H 8.361 8.361 8.366 -0.005 RESID 13 (L): HA 4.168 4.168 4.015 0.153 RESID 13 (L): H 8.496 8.496 8.083 0.413 RESID 14 (L): HA 4.207 4.207 3.947 0.260 RESID 14 (L): H 8.054 8.054 7.784 0.270 RESID 15 (V): HA 3.634 3.634 3.511 0.123 RESID 15 (V): H 8.012 8.012 7.947 0.065 RESID 16 (F): HA 4.592 4.592 4.096 0.496 RESID 16 (F): H 8.478 8.478 8.946 -0.468 RESID 17 (G): H 8.130 8.130 8.118 0.012 RESID 18 (E): HA 4.322 4.322 4.019 0.303 RESID 18 (E): H 8.322 8.322 7.777 0.545 RESID 19 (N): HA 4.793 4.793 3.841 0.952 RESID 19 (N): H 8.131 8.131 8.376 -0.245 RESID 20 (G): H 8.215 8.215 7.201 1.014 RESID 21 (V): HA 3.923 3.923 3.715 0.208 RESID 21 (V): H 7.762 7.762 7.981 -0.219 RESID 22 (F): HA 4.476 4.476 4.665 -0.189 RESID 22 (F): H 7.814 7.814 6.957 0.857 RESID 23 (F): HA 4.499 4.499 4.711 -0.212 RESID 23 (F): H 7.706 7.706 7.311 0.395 RESID 24 (Y): HA 4.370 4.370 4.478 -0.108 RESID 24 (Y): H 7.647 7.647 7.930 -0.283 N HA C CA CB H RESID 3 (W): ----- -0.001 ----- ----- ----- -0.431 RESID 4 (Y): ----- -0.622 ----- ----- ----- -0.201 RESID 5 (S): ----- 0.395 ----- ----- ----- -0.462 RESID 6 (H): ----- 0.020 ----- ----- ----- -0.314 RESID 7 (Y): ----- 0.056 ----- ----- ----- -0.287 RESID 8 (V): ----- -0.042 ----- ----- ----- -1.150 RESID 9 (L): ----- 0.253 ----- ----- ----- 0.267 RESID 10 (K): ----- -0.032 ----- ----- ----- -0.173 RESID 11 (F): ----- 0.034 ----- ----- ----- -0.288 RESID 12 (F): ----- 0.055 ----- ----- ----- -0.005 RESID 13 (L): ----- 0.153 ----- ----- ----- 0.413 RESID 14 (L): ----- 0.260 ----- ----- ----- 0.270 RESID 15 (V): ----- 0.123 ----- ----- ----- 0.065 RESID 16 (F): ----- 0.496 ----- ----- ----- -0.468 RESID 17 (G): ----- ----- ----- ----- ----- 0.012 RESID 18 (E): ----- 0.303 ----- ----- ----- 0.545 RESID 19 (N): ----- 0.952 ----- ----- ----- -0.245 RESID 20 (G): ----- ----- ----- ----- ----- 1.014 RESID 21 (V): ----- 0.208 ----- ----- ----- -0.219 RESID 22 (F): ----- -0.189 ----- ----- ----- 0.857 RESID 23 (F): ----- -0.212 ----- ----- ----- 0.395 RESID 24 (Y): ----- -0.108 ----- ----- ----- -0.283 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 25 Average Difference: -0.127 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 23 Average Difference: 0.018 +/- 0.480 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.574 -0.083 RESID 2 (A): H 8.753 8.753 7.855 0.898 RESID 3 (W): HA 4.704 4.704 4.739 -0.035 RESID 3 (W): H 8.325 8.325 8.932 -0.607 RESID 4 (Y): HA 4.486 4.486 4.875 -0.389 RESID 4 (Y): H 7.159 7.159 8.175 -1.016 RESID 5 (S): HA 4.275 4.275 4.438 -0.163 RESID 5 (S): H 7.889 7.889 8.436 -0.547 RESID 6 (H): HA 4.526 4.526 4.462 0.064 RESID 6 (H): H 8.380 8.380 8.426 -0.046 RESID 7 (Y): HA 4.416 4.416 3.991 0.425 RESID 7 (Y): H 7.851 7.851 7.937 -0.086 RESID 8 (V): HA 3.897 3.897 3.839 0.058 RESID 8 (V): H 7.692 7.692 7.576 0.116 RESID 9 (L): HA 4.277 4.277 4.122 0.155 RESID 9 (L): H 7.758 7.758 7.690 0.068 RESID 10 (K): HA 4.029 4.029 3.930 0.099 RESID 10 (K): H 7.706 7.706 7.789 -0.083 RESID 11 (F): HA 4.302 4.302 4.233 0.069 RESID 11 (F): H 7.846 7.846 7.901 -0.055 RESID 12 (F): HA 4.251 4.251 4.139 0.112 RESID 12 (F): H 8.361 8.361 8.421 -0.060 RESID 13 (L): HA 4.168 4.168 3.985 0.183 RESID 13 (L): H 8.496 8.496 8.540 -0.044 RESID 14 (L): HA 4.207 4.207 4.023 0.184 RESID 14 (L): H 8.054 8.054 7.427 0.627 RESID 15 (V): HA 3.634 3.634 3.716 -0.082 RESID 15 (V): H 8.012 8.012 7.179 0.833 RESID 16 (F): HA 4.592 4.592 3.978 0.614 RESID 16 (F): H 8.478 8.478 8.183 0.295 RESID 17 (G): H 8.130 8.130 7.586 0.544 RESID 18 (E): HA 4.322 4.322 3.975 0.347 RESID 18 (E): H 8.322 8.322 7.863 0.459 RESID 19 (N): HA 4.793 4.793 4.533 0.260 RESID 19 (N): H 8.131 8.131 7.993 0.138 RESID 20 (G): H 8.215 8.215 7.213 1.002 RESID 21 (V): HA 3.923 3.923 3.844 0.079 RESID 21 (V): H 7.762 7.762 8.122 -0.360 RESID 22 (F): HA 4.476 4.476 4.443 0.033 RESID 22 (F): H 7.814 7.814 8.097 -0.283 RESID 23 (F): HA 4.499 4.499 4.640 -0.141 RESID 23 (F): H 7.706 7.706 7.573 0.133 RESID 24 (Y): HA 4.370 4.370 4.574 -0.204 RESID 24 (Y): H 7.647 7.647 8.126 -0.479 N HA C CA CB H RESID 3 (W): ----- -0.035 ----- ----- ----- -0.607 RESID 4 (Y): ----- -0.389 ----- ----- ----- -1.016 RESID 5 (S): ----- -0.163 ----- ----- ----- -0.547 RESID 6 (H): ----- 0.064 ----- ----- ----- -0.046 RESID 7 (Y): ----- 0.425 ----- ----- ----- -0.086 RESID 8 (V): ----- 0.058 ----- ----- ----- 0.116 RESID 9 (L): ----- 0.155 ----- ----- ----- 0.068 RESID 10 (K): ----- 0.099 ----- ----- ----- -0.083 RESID 11 (F): ----- 0.069 ----- ----- ----- -0.055 RESID 12 (F): ----- 0.112 ----- ----- ----- -0.060 RESID 13 (L): ----- 0.183 ----- ----- ----- -0.044 RESID 14 (L): ----- 0.184 ----- ----- ----- 0.627 RESID 15 (V): ----- -0.082 ----- ----- ----- 0.833 RESID 16 (F): ----- 0.614 ----- ----- ----- 0.295 RESID 17 (G): ----- ----- ----- ----- ----- 0.544 RESID 18 (E): ----- 0.347 ----- ----- ----- 0.459 RESID 19 (N): ----- 0.260 ----- ----- ----- 0.138 RESID 20 (G): ----- ----- ----- ----- ----- 1.002 RESID 21 (V): ----- 0.079 ----- ----- ----- -0.360 RESID 22 (F): ----- 0.033 ----- ----- ----- -0.283 RESID 23 (F): ----- -0.141 ----- ----- ----- 0.133 RESID 24 (Y): ----- -0.204 ----- ----- ----- -0.479 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: 25 Average Difference: -0.106 +/- 0.239 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: 0.498 ppm Count: 23 Average Difference: -0.063 +/- 0.505 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.457 0.034 RESID 2 (A): H 8.753 8.753 7.335 1.418 RESID 3 (W): HA 4.704 4.704 4.733 -0.029 RESID 3 (W): H 8.325 8.325 7.449 0.876 RESID 4 (Y): HA 4.486 4.486 4.507 -0.021 RESID 4 (Y): H 7.159 7.159 8.657 -1.498 RESID 5 (S): HA 4.275 4.275 4.487 -0.212 RESID 5 (S): H 7.889 7.889 8.378 -0.489 RESID 6 (H): HA 4.526 4.526 4.479 0.047 RESID 6 (H): H 8.380 8.380 8.430 -0.050 RESID 7 (Y): HA 4.416 4.416 4.349 0.067 RESID 7 (Y): H 7.851 7.851 8.377 -0.526 RESID 8 (V): HA 3.897 3.897 4.012 -0.115 RESID 8 (V): H 7.692 7.692 8.490 -0.798 RESID 9 (L): HA 4.277 4.277 4.107 0.170 RESID 9 (L): H 7.758 7.758 7.481 0.277 RESID 10 (K): HA 4.029 4.029 4.067 -0.038 RESID 10 (K): H 7.706 7.706 7.855 -0.149 RESID 11 (F): HA 4.302 4.302 4.211 0.091 RESID 11 (F): H 7.846 7.846 8.244 -0.398 RESID 12 (F): HA 4.251 4.251 4.147 0.104 RESID 12 (F): H 8.361 8.361 8.299 0.062 RESID 13 (L): HA 4.168 4.168 4.133 0.035 RESID 13 (L): H 8.496 8.496 7.893 0.603 RESID 14 (L): HA 4.207 4.207 4.104 0.103 RESID 14 (L): H 8.054 8.054 7.553 0.501 RESID 15 (V): HA 3.634 3.634 3.400 0.234 RESID 15 (V): H 8.012 8.012 8.225 -0.213 RESID 16 (F): HA 4.592 4.592 4.182 0.410 RESID 16 (F): H 8.478 8.478 8.260 0.218 RESID 17 (G): H 8.130 8.130 7.470 0.660 RESID 18 (E): HA 4.322 4.322 4.281 0.041 RESID 18 (E): H 8.322 8.322 8.076 0.246 RESID 19 (N): HA 4.793 4.793 4.455 0.338 RESID 19 (N): H 8.131 8.131 7.583 0.548 RESID 20 (G): H 8.215 8.215 7.571 0.644 RESID 21 (V): HA 3.923 3.923 4.169 -0.246 RESID 21 (V): H 7.762 7.762 8.509 -0.747 RESID 22 (F): HA 4.476 4.476 4.541 -0.065 RESID 22 (F): H 7.814 7.814 7.690 0.124 RESID 23 (F): HA 4.499 4.499 4.594 -0.095 RESID 23 (F): H 7.706 7.706 7.745 -0.039 RESID 24 (Y): HA 4.370 4.370 4.646 -0.276 RESID 24 (Y): H 7.647 7.647 8.348 -0.701 N HA C CA CB H RESID 3 (W): ----- -0.029 ----- ----- ----- 0.876 RESID 4 (Y): ----- -0.021 ----- ----- ----- -1.498 RESID 5 (S): ----- -0.212 ----- ----- ----- -0.489 RESID 6 (H): ----- 0.047 ----- ----- ----- -0.050 RESID 7 (Y): ----- 0.067 ----- ----- ----- -0.526 RESID 8 (V): ----- -0.115 ----- ----- ----- -0.798 RESID 9 (L): ----- 0.170 ----- ----- ----- 0.277 RESID 10 (K): ----- -0.038 ----- ----- ----- -0.149 RESID 11 (F): ----- 0.091 ----- ----- ----- -0.398 RESID 12 (F): ----- 0.104 ----- ----- ----- 0.062 RESID 13 (L): ----- 0.035 ----- ----- ----- 0.603 RESID 14 (L): ----- 0.103 ----- ----- ----- 0.501 RESID 15 (V): ----- 0.234 ----- ----- ----- -0.213 RESID 16 (F): ----- 0.410 ----- ----- ----- 0.218 RESID 17 (G): ----- ----- ----- ----- ----- 0.660 RESID 18 (E): ----- 0.041 ----- ----- ----- 0.246 RESID 19 (N): ----- 0.338 ----- ----- ----- 0.548 RESID 20 (G): ----- ----- ----- ----- ----- 0.644 RESID 21 (V): ----- -0.246 ----- ----- ----- -0.747 RESID 22 (F): ----- -0.065 ----- ----- ----- 0.124 RESID 23 (F): ----- -0.095 ----- ----- ----- -0.039 RESID 24 (Y): ----- -0.276 ----- ----- ----- -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: 0.190 ppm Count: 25 Average Difference: -0.033 +/- 0.191 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: 0.640 ppm Count: 23 Average Difference: -0.025 +/- 0.654 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.803 -0.312 RESID 2 (A): H 8.753 8.753 8.209 0.544 RESID 3 (W): HA 4.704 4.704 4.371 0.333 RESID 3 (W): H 8.325 8.325 8.023 0.302 RESID 4 (Y): HA 4.486 4.486 4.431 0.055 RESID 4 (Y): H 7.159 7.159 8.415 -1.256 RESID 5 (S): HA 4.275 4.275 3.937 0.338 RESID 5 (S): H 7.889 7.889 8.276 -0.387 RESID 6 (H): HA 4.526 4.526 4.512 0.014 RESID 6 (H): H 8.380 8.380 8.129 0.251 RESID 7 (Y): HA 4.416 4.416 4.358 0.058 RESID 7 (Y): H 7.851 7.851 7.436 0.415 RESID 8 (V): HA 3.897 3.897 3.869 0.028 RESID 8 (V): H 7.692 7.692 7.876 -0.184 RESID 9 (L): HA 4.277 4.277 3.978 0.299 RESID 9 (L): H 7.758 7.758 7.627 0.131 RESID 10 (K): HA 4.029 4.029 4.041 -0.012 RESID 10 (K): H 7.706 7.706 7.865 -0.159 RESID 11 (F): HA 4.302 4.302 4.192 0.110 RESID 11 (F): H 7.846 7.846 8.730 -0.884 RESID 12 (F): HA 4.251 4.251 4.242 0.009 RESID 12 (F): H 8.361 8.361 8.314 0.047 RESID 13 (L): HA 4.168 4.168 4.236 -0.068 RESID 13 (L): H 8.496 8.496 8.059 0.437 RESID 14 (L): HA 4.207 4.207 4.055 0.152 RESID 14 (L): H 8.054 8.054 7.963 0.091 RESID 15 (V): HA 3.634 3.634 3.760 -0.126 RESID 15 (V): H 8.012 8.012 7.296 0.716 RESID 16 (F): HA 4.592 4.592 4.140 0.452 RESID 16 (F): H 8.478 8.478 8.778 -0.300 RESID 17 (G): H 8.130 8.130 8.073 0.057 RESID 18 (E): HA 4.322 4.322 4.180 0.142 RESID 18 (E): H 8.322 8.322 7.794 0.528 RESID 19 (N): HA 4.793 4.793 4.561 0.232 RESID 19 (N): H 8.131 8.131 7.469 0.662 RESID 20 (G): H 8.215 8.215 7.687 0.528 RESID 21 (V): HA 3.923 3.923 3.803 0.120 RESID 21 (V): H 7.762 7.762 8.293 -0.531 RESID 22 (F): HA 4.476 4.476 4.279 0.197 RESID 22 (F): H 7.814 7.814 7.748 0.066 RESID 23 (F): HA 4.499 4.499 4.595 -0.096 RESID 23 (F): H 7.706 7.706 7.955 -0.249 RESID 24 (Y): HA 4.370 4.370 4.693 -0.323 RESID 24 (Y): H 7.647 7.647 7.629 0.018 N HA C CA CB H RESID 3 (W): ----- 0.333 ----- ----- ----- 0.302 RESID 4 (Y): ----- 0.055 ----- ----- ----- -1.256 RESID 5 (S): ----- 0.338 ----- ----- ----- -0.387 RESID 6 (H): ----- 0.014 ----- ----- ----- 0.251 RESID 7 (Y): ----- 0.058 ----- ----- ----- 0.415 RESID 8 (V): ----- 0.028 ----- ----- ----- -0.184 RESID 9 (L): ----- 0.299 ----- ----- ----- 0.131 RESID 10 (K): ----- -0.012 ----- ----- ----- -0.159 RESID 11 (F): ----- 0.110 ----- ----- ----- -0.884 RESID 12 (F): ----- 0.009 ----- ----- ----- 0.047 RESID 13 (L): ----- -0.068 ----- ----- ----- 0.437 RESID 14 (L): ----- 0.152 ----- ----- ----- 0.091 RESID 15 (V): ----- -0.126 ----- ----- ----- 0.716 RESID 16 (F): ----- 0.452 ----- ----- ----- -0.300 RESID 17 (G): ----- ----- ----- ----- ----- 0.057 RESID 18 (E): ----- 0.142 ----- ----- ----- 0.528 RESID 19 (N): ----- 0.232 ----- ----- ----- 0.662 RESID 20 (G): ----- ----- ----- ----- ----- 0.528 RESID 21 (V): ----- 0.120 ----- ----- ----- -0.531 RESID 22 (F): ----- 0.197 ----- ----- ----- 0.066 RESID 23 (F): ----- -0.096 ----- ----- ----- -0.249 RESID 24 (Y): ----- -0.323 ----- ----- ----- 0.018 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 25 Average Difference: -0.088 +/- 0.214 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: 0.483 ppm Count: 23 Average Difference: -0.037 +/- 0.492 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.333 0.158 RESID 2 (A): H 8.753 8.753 6.935 1.818 RESID 3 (W): HA 4.704 4.704 4.263 0.441 RESID 3 (W): H 8.325 8.325 8.466 -0.141 RESID 4 (Y): HA 4.486 4.486 4.113 0.373 RESID 4 (Y): H 7.159 7.159 8.493 -1.334 RESID 5 (S): HA 4.275 4.275 4.440 -0.165 RESID 5 (S): H 7.889 7.889 8.180 -0.291 RESID 6 (H): HA 4.526 4.526 4.606 -0.080 RESID 6 (H): H 8.380 8.380 8.010 0.370 RESID 7 (Y): HA 4.416 4.416 4.330 0.086 RESID 7 (Y): H 7.851 7.851 8.550 -0.699 RESID 8 (V): HA 3.897 3.897 3.912 -0.015 RESID 8 (V): H 7.692 7.692 8.060 -0.368 RESID 9 (L): HA 4.277 4.277 4.098 0.179 RESID 9 (L): H 7.758 7.758 7.281 0.477 RESID 10 (K): HA 4.029 4.029 4.029 0.000 RESID 10 (K): H 7.706 7.706 7.721 -0.015 RESID 11 (F): HA 4.302 4.302 4.187 0.115 RESID 11 (F): H 7.846 7.846 8.744 -0.898 RESID 12 (F): HA 4.251 4.251 4.238 0.013 RESID 12 (F): H 8.361 8.361 8.753 -0.392 RESID 13 (L): HA 4.168 4.168 3.739 0.429 RESID 13 (L): H 8.496 8.496 7.851 0.645 RESID 14 (L): HA 4.207 4.207 3.847 0.360 RESID 14 (L): H 8.054 8.054 7.672 0.382 RESID 15 (V): HA 3.634 3.634 3.470 0.164 RESID 15 (V): H 8.012 8.012 7.754 0.258 RESID 16 (F): HA 4.592 4.592 3.972 0.620 RESID 16 (F): H 8.478 8.478 8.110 0.368 RESID 17 (G): H 8.130 8.130 8.139 -0.009 RESID 18 (E): HA 4.322 4.322 4.049 0.273 RESID 18 (E): H 8.322 8.322 7.880 0.442 RESID 19 (N): HA 4.793 4.793 4.497 0.296 RESID 19 (N): H 8.131 8.131 7.801 0.330 RESID 20 (G): H 8.215 8.215 7.651 0.564 RESID 21 (V): HA 3.923 3.923 3.855 0.068 RESID 21 (V): H 7.762 7.762 8.366 -0.604 RESID 22 (F): HA 4.476 4.476 4.339 0.137 RESID 22 (F): H 7.814 7.814 8.369 -0.555 RESID 23 (F): HA 4.499 4.499 4.612 -0.113 RESID 23 (F): H 7.706 7.706 7.539 0.167 RESID 24 (Y): HA 4.370 4.370 4.671 -0.301 RESID 24 (Y): H 7.647 7.647 7.749 -0.102 N HA C CA CB H RESID 3 (W): ----- 0.441 ----- ----- ----- -0.141 RESID 4 (Y): ----- 0.373 ----- ----- ----- -1.334 RESID 5 (S): ----- -0.165 ----- ----- ----- -0.291 RESID 6 (H): ----- -0.080 ----- ----- ----- 0.370 RESID 7 (Y): ----- 0.086 ----- ----- ----- -0.699 RESID 8 (V): ----- -0.015 ----- ----- ----- -0.368 RESID 9 (L): ----- 0.179 ----- ----- ----- 0.477 RESID 10 (K): ----- 0.000 ----- ----- ----- -0.015 RESID 11 (F): ----- 0.115 ----- ----- ----- -0.898 RESID 12 (F): ----- 0.013 ----- ----- ----- -0.392 RESID 13 (L): ----- 0.429 ----- ----- ----- 0.645 RESID 14 (L): ----- 0.360 ----- ----- ----- 0.382 RESID 15 (V): ----- 0.164 ----- ----- ----- 0.258 RESID 16 (F): ----- 0.620 ----- ----- ----- 0.368 RESID 17 (G): ----- ----- ----- ----- ----- -0.009 RESID 18 (E): ----- 0.273 ----- ----- ----- 0.442 RESID 19 (N): ----- 0.296 ----- ----- ----- 0.330 RESID 20 (G): ----- ----- ----- ----- ----- 0.564 RESID 21 (V): ----- 0.068 ----- ----- ----- -0.604 RESID 22 (F): ----- 0.137 ----- ----- ----- -0.555 RESID 23 (F): ----- -0.113 ----- ----- ----- 0.167 RESID 24 (Y): ----- -0.301 ----- ----- ----- -0.102 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 25 Average Difference: -0.171 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 23 Average Difference: -0.018 +/- 0.648 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.491 4.491 4.600 -0.109 RESID 2 (A): H 8.753 8.753 8.547 0.206 RESID 3 (W): HA 4.704 4.704 4.376 0.328 RESID 3 (W): H 8.325 8.325 8.247 0.078 RESID 4 (Y): HA 4.486 4.486 4.840 -0.354 RESID 4 (Y): H 7.159 7.159 8.324 -1.165 RESID 5 (S): HA 4.275 4.275 4.461 -0.186 RESID 5 (S): H 7.889 7.889 7.997 -0.108 RESID 6 (H): HA 4.526 4.526 4.314 0.212 RESID 6 (H): H 8.380 8.380 7.228 1.152 RESID 7 (Y): HA 4.416 4.416 4.272 0.144 RESID 7 (Y): H 7.851 7.851 7.870 -0.019 RESID 8 (V): HA 3.897 3.897 3.894 0.003 RESID 8 (V): H 7.692 7.692 8.025 -0.333 RESID 9 (L): HA 4.277 4.277 4.032 0.245 RESID 9 (L): H 7.758 7.758 7.150 0.608 RESID 10 (K): HA 4.029 4.029 4.020 0.009 RESID 10 (K): H 7.706 7.706 7.940 -0.234 RESID 11 (F): HA 4.302 4.302 4.182 0.120 RESID 11 (F): H 7.846 7.846 8.332 -0.486 RESID 12 (F): HA 4.251 4.251 4.089 0.162 RESID 12 (F): H 8.361 8.361 8.136 0.225 RESID 13 (L): HA 4.168 4.168 4.155 0.013 RESID 13 (L): H 8.496 8.496 7.827 0.669 RESID 14 (L): HA 4.207 4.207 4.053 0.154 RESID 14 (L): H 8.054 8.054 8.008 0.046 RESID 15 (V): HA 3.634 3.634 3.803 -0.169 RESID 15 (V): H 8.012 8.012 7.716 0.296 RESID 16 (F): HA 4.592 4.592 4.189 0.403 RESID 16 (F): H 8.478 8.478 8.087 0.391 RESID 17 (G): H 8.130 8.130 8.050 0.080 RESID 18 (E): HA 4.322 4.322 4.174 0.148 RESID 18 (E): H 8.322 8.322 7.831 0.491 RESID 19 (N): HA 4.793 4.793 4.448 0.345 RESID 19 (N): H 8.131 8.131 7.859 0.272 RESID 20 (G): H 8.215 8.215 7.611 0.604 RESID 21 (V): HA 3.923 3.923 4.182 -0.259 RESID 21 (V): H 7.762 7.762 8.457 -0.695 RESID 22 (F): HA 4.476 4.476 4.669 -0.193 RESID 22 (F): H 7.814 7.814 7.960 -0.146 RESID 23 (F): HA 4.499 4.499 4.696 -0.197 RESID 23 (F): H 7.706 7.706 7.852 -0.146 RESID 24 (Y): HA 4.370 4.370 4.617 -0.247 RESID 24 (Y): H 7.647 7.647 8.100 -0.453 N HA C CA CB H RESID 3 (W): ----- 0.328 ----- ----- ----- 0.078 RESID 4 (Y): ----- -0.354 ----- ----- ----- -1.165 RESID 5 (S): ----- -0.186 ----- ----- ----- -0.108 RESID 6 (H): ----- 0.212 ----- ----- ----- 1.152 RESID 7 (Y): ----- 0.144 ----- ----- ----- -0.019 RESID 8 (V): ----- 0.003 ----- ----- ----- -0.333 RESID 9 (L): ----- 0.245 ----- ----- ----- 0.608 RESID 10 (K): ----- 0.009 ----- ----- ----- -0.234 RESID 11 (F): ----- 0.120 ----- ----- ----- -0.486 RESID 12 (F): ----- 0.162 ----- ----- ----- 0.225 RESID 13 (L): ----- 0.013 ----- ----- ----- 0.669 RESID 14 (L): ----- 0.154 ----- ----- ----- 0.046 RESID 15 (V): ----- -0.169 ----- ----- ----- 0.296 RESID 16 (F): ----- 0.403 ----- ----- ----- 0.391 RESID 17 (G): ----- ----- ----- ----- ----- 0.080 RESID 18 (E): ----- 0.148 ----- ----- ----- 0.491 RESID 19 (N): ----- 0.345 ----- ----- ----- 0.272 RESID 20 (G): ----- ----- ----- ----- ----- 0.604 RESID 21 (V): ----- -0.259 ----- ----- ----- -0.695 RESID 22 (F): ----- -0.193 ----- ----- ----- -0.146 RESID 23 (F): ----- -0.197 ----- ----- ----- -0.146 RESID 24 (Y): ----- -0.247 ----- ----- ----- -0.453 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 25 Average Difference: -0.042 +/- 0.220 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: 0.497 ppm Count: 23 Average Difference: -0.058 +/- 0.504 ppm