For BMRB entry 18684: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 6 (L): HA 4.174 4.174 4.043 0.131 RESID 6 (L): H 8.323 8.323 7.420 0.903 RESID 7 (Q): H 8.555 8.555 8.910 -0.355 RESID 8 (K): HA 4.180 4.180 4.292 -0.112 RESID 8 (K): H 8.130 8.130 8.524 -0.394 RESID 9 (Y): HA 4.071 4.071 4.282 -0.211 RESID 9 (Y): H 8.004 8.004 8.985 -0.981 RESID 10 (Y): HA 4.401 4.401 4.352 0.049 RESID 10 (Y): H 7.862 7.862 7.452 0.410 RESID 11 (C): HA 4.312 4.312 4.077 0.235 RESID 11 (C): H 8.217 8.217 7.939 0.278 RESID 18 (C): HA 5.704 5.704 4.596 1.108 RESID 18 (C): H 8.704 8.704 7.445 1.259 RESID 19 (H): HA 4.928 4.928 4.484 0.444 RESID 19 (H): H 9.728 9.728 8.307 1.421 RESID 20 (P): HA 4.442 4.442 4.679 -0.237 RESID 21 (V): HA 3.319 3.319 3.726 -0.407 RESID 21 (V): H 8.753 8.753 8.472 0.281 RESID 22 (F): HA 4.915 4.915 4.855 0.060 RESID 22 (F): H 9.353 9.353 8.224 1.129 RESID 23 (C): HA 5.025 5.025 4.374 0.651 RESID 23 (C): H 8.997 8.997 7.850 1.147 RESID 24 (P): HA 4.324 4.324 4.044 0.280 RESID 25 (R): HA 4.043 4.043 3.246 0.797 RESID 25 (R): H 8.414 8.414 7.831 0.583 RESID 26 (R): HA 3.870 3.870 3.968 -0.098 RESID 26 (R): H 8.633 8.633 8.356 0.277 RESID 27 (Y): HA 4.619 4.619 4.259 0.360 RESID 27 (Y): H 8.402 8.402 7.292 1.110 RESID 28 (K): HA 4.612 4.612 4.407 0.205 RESID 28 (K): H 8.688 8.688 8.133 0.555 RESID 29 (Q): HA 4.868 4.868 3.877 0.991 RESID 29 (Q): H 9.094 9.094 8.314 0.780 RESID 30 (I): HA 4.746 4.746 4.281 0.465 RESID 30 (I): H 8.899 8.899 8.452 0.447 RESID 31 (G): H 7.660 7.660 7.507 0.153 RESID 32 (T): HA 4.985 4.985 4.505 0.480 RESID 32 (T): H 8.846 8.846 8.041 0.805 RESID 33 (C): HA 4.892 4.892 5.005 -0.113 RESID 33 (C): H 7.634 7.634 8.031 -0.397 RESID 36 (P): HA 4.273 4.273 4.405 -0.132 RESID 37 (G): H 8.475 8.475 8.296 0.179 RESID 38 (T): HA 4.425 4.425 4.615 -0.190 RESID 38 (T): H 7.704 7.704 7.777 -0.073 RESID 39 (K): HA 4.560 4.560 4.879 -0.319 RESID 39 (K): H 8.647 8.647 8.361 0.286 RESID 40 (C): HA 5.122 5.122 4.747 0.375 RESID 40 (C): H 8.233 8.233 8.102 0.131 RESID 41 (C): HA 5.549 5.549 4.617 0.932 RESID 41 (C): H 9.626 9.626 8.135 1.491 RESID 42 (K): HA 4.704 4.704 4.535 0.169 RESID 42 (K): H 9.852 9.852 8.394 1.458 N HA C CA CB H RESID 7 (Q): ----- ----- ----- ----- ----- -0.355 RESID 8 (K): ----- -0.112 ----- ----- ----- -0.394 RESID 9 (Y): ----- -0.211 ----- ----- ----- -0.981 RESID 10 (Y): ----- 0.049 ----- ----- ----- 0.410 RESID 11 (C): ----- 0.235 ----- ----- ----- 0.278 RESID 18 (C): ----- 1.108 ----- ----- ----- 1.259 RESID 19 (H): ----- 0.444 ----- ----- ----- 1.421 RESID 20 (P): ----- -0.237 ----- ----- ----- ----- RESID 21 (V): ----- -0.407 ----- ----- ----- 0.281 RESID 22 (F): ----- 0.060 ----- ----- ----- 1.129 RESID 23 (C): ----- 0.651 ----- ----- ----- 1.147 RESID 24 (P): ----- 0.280 ----- ----- ----- ----- RESID 25 (R): ----- 0.797 ----- ----- ----- 0.583 RESID 26 (R): ----- -0.098 ----- ----- ----- 0.277 RESID 27 (Y): ----- 0.360 ----- ----- ----- 1.110 RESID 28 (K): ----- 0.205 ----- ----- ----- 0.555 RESID 29 (Q): ----- 0.991 ----- ----- ----- 0.780 RESID 30 (I): ----- 0.465 ----- ----- ----- 0.447 RESID 31 (G): ----- ----- ----- ----- ----- 0.153 RESID 32 (T): ----- 0.480 ----- ----- ----- 0.805 RESID 33 (C): ----- -0.113 ----- ----- ----- -0.397 RESID 36 (P): ----- -0.132 ----- ----- ----- ----- RESID 37 (G): ----- ----- ----- ----- ----- 0.179 RESID 38 (T): ----- -0.190 ----- ----- ----- -0.073 RESID 39 (K): ----- -0.319 ----- ----- ----- 0.286 RESID 40 (C): ----- 0.375 ----- ----- ----- 0.131 RESID 41 (C): ----- 0.932 ----- ----- ----- 1.491 RESID 42 (K): ----- 0.169 ----- ----- ----- 1.458 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 30 Average Difference: -0.233 +/- 0.393 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: 0.800 ppm Count: 26 Average Difference: -0.495 +/- 0.641 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 6 (L): HA 4.174 4.174 3.948 0.226 RESID 6 (L): H 8.323 8.323 8.887 -0.564 RESID 7 (Q): H 8.555 8.555 9.091 -0.536 RESID 8 (K): HA 4.180 4.180 4.395 -0.215 RESID 8 (K): H 8.130 8.130 8.649 -0.519 RESID 9 (Y): HA 4.071 4.071 4.397 -0.326 RESID 9 (Y): H 8.004 8.004 9.020 -1.016 RESID 10 (Y): HA 4.401 4.401 4.294 0.107 RESID 10 (Y): H 7.862 7.862 7.422 0.440 RESID 11 (C): HA 4.312 4.312 4.174 0.138 RESID 11 (C): H 8.217 8.217 8.165 0.052 RESID 18 (C): HA 5.704 5.704 4.655 1.049 RESID 18 (C): H 8.704 8.704 7.564 1.140 RESID 19 (H): HA 4.928 4.928 4.547 0.381 RESID 19 (H): H 9.728 9.728 8.296 1.432 RESID 20 (P): HA 4.442 4.442 4.654 -0.212 RESID 21 (V): HA 3.319 3.319 3.749 -0.430 RESID 21 (V): H 8.753 8.753 8.617 0.136 RESID 22 (F): HA 4.915 4.915 4.967 -0.052 RESID 22 (F): H 9.353 9.353 8.313 1.040 RESID 23 (C): HA 5.025 5.025 4.364 0.661 RESID 23 (C): H 8.997 8.997 7.879 1.118 RESID 24 (P): HA 4.324 4.324 4.073 0.251 RESID 25 (R): HA 4.043 4.043 3.285 0.758 RESID 25 (R): H 8.414 8.414 7.923 0.491 RESID 26 (R): HA 3.870 3.870 3.989 -0.119 RESID 26 (R): H 8.633 8.633 8.457 0.176 RESID 27 (Y): HA 4.619 4.619 4.258 0.361 RESID 27 (Y): H 8.402 8.402 7.401 1.001 RESID 28 (K): HA 4.612 4.612 4.395 0.217 RESID 28 (K): H 8.688 8.688 8.011 0.677 RESID 29 (Q): HA 4.868 4.868 3.767 1.101 RESID 29 (Q): H 9.094 9.094 8.631 0.463 RESID 30 (I): HA 4.746 4.746 4.320 0.426 RESID 30 (I): H 8.899 8.899 8.592 0.307 RESID 31 (G): H 7.660 7.660 7.264 0.396 RESID 32 (T): HA 4.985 4.985 4.591 0.394 RESID 32 (T): H 8.846 8.846 8.106 0.740 RESID 33 (C): HA 4.892 4.892 5.234 -0.342 RESID 33 (C): H 7.634 7.634 8.523 -0.889 RESID 36 (P): HA 4.273 4.273 4.505 -0.232 RESID 37 (G): H 8.475 8.475 7.952 0.523 RESID 38 (T): HA 4.425 4.425 4.791 -0.366 RESID 38 (T): H 7.704 7.704 7.590 0.114 RESID 39 (K): HA 4.560 4.560 4.856 -0.296 RESID 39 (K): H 8.647 8.647 8.398 0.249 RESID 40 (C): HA 5.122 5.122 4.948 0.174 RESID 40 (C): H 8.233 8.233 8.065 0.168 RESID 41 (C): HA 5.549 5.549 4.655 0.893 RESID 41 (C): H 9.626 9.626 7.896 1.730 RESID 42 (K): HA 4.704 4.704 4.141 0.563 RESID 42 (K): H 9.852 9.852 8.414 1.438 N HA C CA CB H RESID 7 (Q): ----- ----- ----- ----- ----- -0.536 RESID 8 (K): ----- -0.215 ----- ----- ----- -0.519 RESID 9 (Y): ----- -0.326 ----- ----- ----- -1.016 RESID 10 (Y): ----- 0.107 ----- ----- ----- 0.440 RESID 11 (C): ----- 0.138 ----- ----- ----- 0.052 RESID 18 (C): ----- 1.049 ----- ----- ----- 1.140 RESID 19 (H): ----- 0.381 ----- ----- ----- 1.432 RESID 20 (P): ----- -0.212 ----- ----- ----- ----- RESID 21 (V): ----- -0.430 ----- ----- ----- 0.136 RESID 22 (F): ----- -0.052 ----- ----- ----- 1.040 RESID 23 (C): ----- 0.661 ----- ----- ----- 1.118 RESID 24 (P): ----- 0.251 ----- ----- ----- ----- RESID 25 (R): ----- 0.758 ----- ----- ----- 0.491 RESID 26 (R): ----- -0.119 ----- ----- ----- 0.176 RESID 27 (Y): ----- 0.361 ----- ----- ----- 1.001 RESID 28 (K): ----- 0.217 ----- ----- ----- 0.677 RESID 29 (Q): ----- 1.101 ----- ----- ----- 0.463 RESID 30 (I): ----- 0.426 ----- ----- ----- 0.307 RESID 31 (G): ----- ----- ----- ----- ----- 0.396 RESID 32 (T): ----- 0.394 ----- ----- ----- 0.740 RESID 33 (C): ----- -0.342 ----- ----- ----- -0.889 RESID 36 (P): ----- -0.232 ----- ----- ----- ----- RESID 37 (G): ----- ----- ----- ----- ----- 0.523 RESID 38 (T): ----- -0.366 ----- ----- ----- 0.114 RESID 39 (K): ----- -0.296 ----- ----- ----- 0.249 RESID 40 (C): ----- 0.174 ----- ----- ----- 0.168 RESID 41 (C): ----- 0.893 ----- ----- ----- 1.730 RESID 42 (K): ----- 0.563 ----- ----- ----- 1.438 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 30 Average Difference: -0.181 +/- 0.423 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: 0.803 ppm Count: 26 Average Difference: -0.396 +/- 0.712 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 6 (L): HA 4.174 4.174 4.404 -0.230 RESID 6 (L): H 8.323 8.323 7.704 0.619 RESID 7 (Q): H 8.555 8.555 8.658 -0.103 RESID 8 (K): HA 4.180 4.180 4.463 -0.283 RESID 8 (K): H 8.130 8.130 8.726 -0.596 RESID 9 (Y): HA 4.071 4.071 4.409 -0.338 RESID 9 (Y): H 8.004 8.004 9.033 -1.029 RESID 10 (Y): HA 4.401 4.401 4.286 0.115 RESID 10 (Y): H 7.862 7.862 7.435 0.427 RESID 11 (C): HA 4.312 4.312 4.101 0.211 RESID 11 (C): H 8.217 8.217 8.109 0.108 RESID 18 (C): HA 5.704 5.704 4.540 1.164 RESID 18 (C): H 8.704 8.704 7.324 1.380 RESID 19 (H): HA 4.928 4.928 4.526 0.402 RESID 19 (H): H 9.728 9.728 8.248 1.480 RESID 20 (P): HA 4.442 4.442 4.678 -0.236 RESID 21 (V): HA 3.319 3.319 3.732 -0.413 RESID 21 (V): H 8.753 8.753 8.557 0.196 RESID 22 (F): HA 4.915 4.915 5.062 -0.147 RESID 22 (F): H 9.353 9.353 8.377 0.976 RESID 23 (C): HA 5.025 5.025 4.225 0.800 RESID 23 (C): H 8.997 8.997 7.712 1.285 RESID 24 (P): HA 4.324 4.324 4.023 0.301 RESID 25 (R): HA 4.043 4.043 3.247 0.796 RESID 25 (R): H 8.414 8.414 7.780 0.634 RESID 26 (R): HA 3.870 3.870 3.989 -0.119 RESID 26 (R): H 8.633 8.633 8.394 0.239 RESID 27 (Y): HA 4.619 4.619 4.347 0.272 RESID 27 (Y): H 8.402 8.402 7.371 1.031 RESID 28 (K): HA 4.612 4.612 4.438 0.174 RESID 28 (K): H 8.688 8.688 7.825 0.863 RESID 29 (Q): HA 4.868 4.868 3.898 0.970 RESID 29 (Q): H 9.094 9.094 8.729 0.365 RESID 30 (I): HA 4.746 4.746 4.418 0.328 RESID 30 (I): H 8.899 8.899 8.948 -0.049 RESID 31 (G): H 7.660 7.660 7.372 0.288 RESID 32 (T): HA 4.985 4.985 4.650 0.335 RESID 32 (T): H 8.846 8.846 8.063 0.783 RESID 33 (C): HA 4.892 4.892 4.997 -0.105 RESID 33 (C): H 7.634 7.634 8.859 -1.225 RESID 36 (P): HA 4.273 4.273 4.493 -0.220 RESID 37 (G): H 8.475 8.475 8.103 0.372 RESID 38 (T): HA 4.425 4.425 4.839 -0.414 RESID 38 (T): H 7.704 7.704 7.634 0.070 RESID 39 (K): HA 4.560 4.560 4.696 -0.136 RESID 39 (K): H 8.647 8.647 8.203 0.444 RESID 40 (C): HA 5.122 5.122 4.760 0.362 RESID 40 (C): H 8.233 8.233 8.091 0.142 RESID 41 (C): HA 5.549 5.549 5.243 0.306 RESID 41 (C): H 9.626 9.626 7.926 1.700 RESID 42 (K): HA 4.704 4.704 4.392 0.312 RESID 42 (K): H 9.852 9.852 8.366 1.486 N HA C CA CB H RESID 7 (Q): ----- ----- ----- ----- ----- -0.103 RESID 8 (K): ----- -0.283 ----- ----- ----- -0.596 RESID 9 (Y): ----- -0.338 ----- ----- ----- -1.029 RESID 10 (Y): ----- 0.115 ----- ----- ----- 0.427 RESID 11 (C): ----- 0.211 ----- ----- ----- 0.108 RESID 18 (C): ----- 1.164 ----- ----- ----- 1.380 RESID 19 (H): ----- 0.402 ----- ----- ----- 1.480 RESID 20 (P): ----- -0.236 ----- ----- ----- ----- RESID 21 (V): ----- -0.413 ----- ----- ----- 0.196 RESID 22 (F): ----- -0.147 ----- ----- ----- 0.976 RESID 23 (C): ----- 0.800 ----- ----- ----- 1.285 RESID 24 (P): ----- 0.301 ----- ----- ----- ----- RESID 25 (R): ----- 0.796 ----- ----- ----- 0.634 RESID 26 (R): ----- -0.119 ----- ----- ----- 0.239 RESID 27 (Y): ----- 0.272 ----- ----- ----- 1.031 RESID 28 (K): ----- 0.174 ----- ----- ----- 0.863 RESID 29 (Q): ----- 0.970 ----- ----- ----- 0.365 RESID 30 (I): ----- 0.328 ----- ----- ----- -0.049 RESID 31 (G): ----- ----- ----- ----- ----- 0.288 RESID 32 (T): ----- 0.335 ----- ----- ----- 0.783 RESID 33 (C): ----- -0.105 ----- ----- ----- -1.225 RESID 36 (P): ----- -0.220 ----- ----- ----- ----- RESID 37 (G): ----- ----- ----- ----- ----- 0.372 RESID 38 (T): ----- -0.414 ----- ----- ----- 0.070 RESID 39 (K): ----- -0.136 ----- ----- ----- 0.444 RESID 40 (C): ----- 0.362 ----- ----- ----- 0.142 RESID 41 (C): ----- 0.306 ----- ----- ----- 1.700 RESID 42 (K): ----- 0.312 ----- ----- ----- 1.486 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 30 Average Difference: -0.157 +/- 0.410 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: 0.850 ppm Count: 26 Average Difference: -0.457 +/- 0.731 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 6 (L): HA 4.174 4.174 4.097 0.077 RESID 6 (L): H 8.323 8.323 8.060 0.263 RESID 7 (Q): H 8.555 8.555 8.802 -0.247 RESID 8 (K): HA 4.180 4.180 4.183 -0.003 RESID 8 (K): H 8.130 8.130 8.510 -0.380 RESID 9 (Y): HA 4.071 4.071 4.290 -0.219 RESID 9 (Y): H 8.004 8.004 8.901 -0.897 RESID 10 (Y): HA 4.401 4.401 4.342 0.059 RESID 10 (Y): H 7.862 7.862 7.416 0.446 RESID 11 (C): HA 4.312 4.312 4.108 0.204 RESID 11 (C): H 8.217 8.217 7.957 0.260 RESID 18 (C): HA 5.704 5.704 4.491 1.213 RESID 18 (C): H 8.704 8.704 7.449 1.255 RESID 19 (H): HA 4.928 4.928 4.448 0.480 RESID 19 (H): H 9.728 9.728 8.309 1.419 RESID 20 (P): HA 4.442 4.442 4.601 -0.159 RESID 21 (V): HA 3.319 3.319 3.732 -0.413 RESID 21 (V): H 8.753 8.753 8.652 0.101 RESID 22 (F): HA 4.915 4.915 5.032 -0.117 RESID 22 (F): H 9.353 9.353 8.324 1.029 RESID 23 (C): HA 5.025 5.025 4.203 0.822 RESID 23 (C): H 8.997 8.997 7.380 1.617 RESID 24 (P): HA 4.324 4.324 4.093 0.231 RESID 25 (R): HA 4.043 4.043 3.143 0.900 RESID 25 (R): H 8.414 8.414 7.806 0.608 RESID 26 (R): HA 3.870 3.870 4.026 -0.156 RESID 26 (R): H 8.633 8.633 8.578 0.055 RESID 27 (Y): HA 4.619 4.619 4.245 0.374 RESID 27 (Y): H 8.402 8.402 7.533 0.869 RESID 28 (K): HA 4.612 4.612 4.371 0.241 RESID 28 (K): H 8.688 8.688 7.886 0.802 RESID 29 (Q): HA 4.868 4.868 3.678 1.190 RESID 29 (Q): H 9.094 9.094 8.331 0.763 RESID 30 (I): HA 4.746 4.746 4.333 0.413 RESID 30 (I): H 8.899 8.899 8.632 0.267 RESID 31 (G): H 7.660 7.660 7.294 0.366 RESID 32 (T): HA 4.985 4.985 4.264 0.721 RESID 32 (T): H 8.846 8.846 7.960 0.886 RESID 33 (C): HA 4.892 4.892 5.252 -0.360 RESID 33 (C): H 7.634 7.634 8.300 -0.666 RESID 36 (P): HA 4.273 4.273 4.472 -0.199 RESID 37 (G): H 8.475 8.475 8.394 0.081 RESID 38 (T): HA 4.425 4.425 4.617 -0.192 RESID 38 (T): H 7.704 7.704 7.617 0.087 RESID 39 (K): HA 4.560 4.560 4.992 -0.432 RESID 39 (K): H 8.647 8.647 8.319 0.328 RESID 40 (C): HA 5.122 5.122 4.591 0.531 RESID 40 (C): H 8.233 8.233 7.990 0.243 RESID 41 (C): HA 5.549 5.549 4.657 0.892 RESID 41 (C): H 9.626 9.626 7.965 1.661 RESID 42 (K): HA 4.704 4.704 4.221 0.483 RESID 42 (K): H 9.852 9.852 8.456 1.396 N HA C CA CB H RESID 7 (Q): ----- ----- ----- ----- ----- -0.247 RESID 8 (K): ----- -0.003 ----- ----- ----- -0.380 RESID 9 (Y): ----- -0.219 ----- ----- ----- -0.897 RESID 10 (Y): ----- 0.059 ----- ----- ----- 0.446 RESID 11 (C): ----- 0.204 ----- ----- ----- 0.260 RESID 18 (C): ----- 1.213 ----- ----- ----- 1.255 RESID 19 (H): ----- 0.480 ----- ----- ----- 1.419 RESID 20 (P): ----- -0.159 ----- ----- ----- ----- RESID 21 (V): ----- -0.413 ----- ----- ----- 0.101 RESID 22 (F): ----- -0.117 ----- ----- ----- 1.029 RESID 23 (C): ----- 0.822 ----- ----- ----- 1.617 RESID 24 (P): ----- 0.231 ----- ----- ----- ----- RESID 25 (R): ----- 0.900 ----- ----- ----- 0.608 RESID 26 (R): ----- -0.156 ----- ----- ----- 0.055 RESID 27 (Y): ----- 0.374 ----- ----- ----- 0.869 RESID 28 (K): ----- 0.241 ----- ----- ----- 0.802 RESID 29 (Q): ----- 1.190 ----- ----- ----- 0.763 RESID 30 (I): ----- 0.413 ----- ----- ----- 0.267 RESID 31 (G): ----- ----- ----- ----- ----- 0.366 RESID 32 (T): ----- 0.721 ----- ----- ----- 0.886 RESID 33 (C): ----- -0.360 ----- ----- ----- -0.666 RESID 36 (P): ----- -0.199 ----- ----- ----- ----- RESID 37 (G): ----- ----- ----- ----- ----- 0.081 RESID 38 (T): ----- -0.192 ----- ----- ----- 0.087 RESID 39 (K): ----- -0.432 ----- ----- ----- 0.328 RESID 40 (C): ----- 0.531 ----- ----- ----- 0.243 RESID 41 (C): ----- 0.892 ----- ----- ----- 1.661 RESID 42 (K): ----- 0.483 ----- ----- ----- 1.396 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.513 ppm Count: 30 Average Difference: -0.226 +/- 0.468 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: 0.816 ppm Count: 26 Average Difference: -0.485 +/- 0.669 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 6 (L): HA 4.174 4.174 4.606 -0.432 RESID 6 (L): H 8.323 8.323 8.009 0.314 RESID 7 (Q): H 8.555 8.555 9.012 -0.457 RESID 8 (K): HA 4.180 4.180 4.274 -0.094 RESID 8 (K): H 8.130 8.130 8.519 -0.389 RESID 9 (Y): HA 4.071 4.071 4.291 -0.220 RESID 9 (Y): H 8.004 8.004 8.919 -0.915 RESID 10 (Y): HA 4.401 4.401 4.444 -0.043 RESID 10 (Y): H 7.862 7.862 7.817 0.045 RESID 11 (C): HA 4.312 4.312 4.089 0.223 RESID 11 (C): H 8.217 8.217 8.256 -0.039 RESID 18 (C): HA 5.704 5.704 4.172 1.532 RESID 18 (C): H 8.704 8.704 8.787 -0.083 RESID 19 (H): HA 4.928 4.928 4.493 0.435 RESID 19 (H): H 9.728 9.728 8.320 1.408 RESID 20 (P): HA 4.442 4.442 4.624 -0.182 RESID 21 (V): HA 3.319 3.319 3.752 -0.433 RESID 21 (V): H 8.753 8.753 8.654 0.099 RESID 22 (F): HA 4.915 4.915 5.006 -0.091 RESID 22 (F): H 9.353 9.353 8.066 1.287 RESID 23 (C): HA 5.025 5.025 4.702 0.323 RESID 23 (C): H 8.997 8.997 8.264 0.733 RESID 24 (P): HA 4.324 4.324 3.972 0.352 RESID 25 (R): HA 4.043 4.043 3.245 0.798 RESID 25 (R): H 8.414 8.414 7.721 0.693 RESID 26 (R): HA 3.870 3.870 3.960 -0.090 RESID 26 (R): H 8.633 8.633 8.432 0.201 RESID 27 (Y): HA 4.619 4.619 4.311 0.308 RESID 27 (Y): H 8.402 8.402 7.226 1.176 RESID 28 (K): HA 4.612 4.612 4.276 0.336 RESID 28 (K): H 8.688 8.688 7.981 0.707 RESID 29 (Q): HA 4.868 4.868 3.884 0.984 RESID 29 (Q): H 9.094 9.094 8.600 0.494 RESID 30 (I): HA 4.746 4.746 4.324 0.422 RESID 30 (I): H 8.899 8.899 8.245 0.654 RESID 31 (G): H 7.660 7.660 7.418 0.242 RESID 32 (T): HA 4.985 4.985 4.403 0.582 RESID 32 (T): H 8.846 8.846 8.052 0.794 RESID 33 (C): HA 4.892 4.892 5.037 -0.145 RESID 33 (C): H 7.634 7.634 8.357 -0.723 RESID 36 (P): HA 4.273 4.273 4.433 -0.160 RESID 37 (G): H 8.475 8.475 8.544 -0.069 RESID 38 (T): HA 4.425 4.425 4.792 -0.367 RESID 38 (T): H 7.704 7.704 7.656 0.048 RESID 39 (K): HA 4.560 4.560 4.906 -0.346 RESID 39 (K): H 8.647 8.647 8.217 0.430 RESID 40 (C): HA 5.122 5.122 4.496 0.626 RESID 40 (C): H 8.233 8.233 8.104 0.129 RESID 41 (C): HA 5.549 5.549 4.953 0.596 RESID 41 (C): H 9.626 9.626 8.427 1.199 RESID 42 (K): HA 4.704 4.704 4.239 0.465 RESID 42 (K): H 9.852 9.852 8.445 1.407 N HA C CA CB H RESID 7 (Q): ----- ----- ----- ----- ----- -0.457 RESID 8 (K): ----- -0.094 ----- ----- ----- -0.389 RESID 9 (Y): ----- -0.220 ----- ----- ----- -0.915 RESID 10 (Y): ----- -0.043 ----- ----- ----- 0.045 RESID 11 (C): ----- 0.223 ----- ----- ----- -0.039 RESID 18 (C): ----- 1.532 ----- ----- ----- -0.083 RESID 19 (H): ----- 0.435 ----- ----- ----- 1.408 RESID 20 (P): ----- -0.182 ----- ----- ----- ----- RESID 21 (V): ----- -0.433 ----- ----- ----- 0.099 RESID 22 (F): ----- -0.091 ----- ----- ----- 1.287 RESID 23 (C): ----- 0.323 ----- ----- ----- 0.733 RESID 24 (P): ----- 0.352 ----- ----- ----- ----- RESID 25 (R): ----- 0.798 ----- ----- ----- 0.693 RESID 26 (R): ----- -0.090 ----- ----- ----- 0.201 RESID 27 (Y): ----- 0.308 ----- ----- ----- 1.176 RESID 28 (K): ----- 0.336 ----- ----- ----- 0.707 RESID 29 (Q): ----- 0.984 ----- ----- ----- 0.494 RESID 30 (I): ----- 0.422 ----- ----- ----- 0.654 RESID 31 (G): ----- ----- ----- ----- ----- 0.242 RESID 32 (T): ----- 0.582 ----- ----- ----- 0.794 RESID 33 (C): ----- -0.145 ----- ----- ----- -0.723 RESID 36 (P): ----- -0.160 ----- ----- ----- ----- RESID 37 (G): ----- ----- ----- ----- ----- -0.069 RESID 38 (T): ----- -0.367 ----- ----- ----- 0.048 RESID 39 (K): ----- -0.346 ----- ----- ----- 0.430 RESID 40 (C): ----- 0.626 ----- ----- ----- 0.129 RESID 41 (C): ----- 0.596 ----- ----- ----- 1.199 RESID 42 (K): ----- 0.465 ----- ----- ----- 1.407 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.496 ppm Count: 30 Average Difference: -0.196 +/- 0.463 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: 0.718 ppm Count: 26 Average Difference: -0.361 +/- 0.633 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 6 (L): HA 4.174 4.174 4.093 0.081 RESID 6 (L): H 8.323 8.323 8.356 -0.033 RESID 7 (Q): H 8.555 8.555 8.985 -0.430 RESID 8 (K): HA 4.180 4.180 4.356 -0.176 RESID 8 (K): H 8.130 8.130 8.310 -0.180 RESID 9 (Y): HA 4.071 4.071 4.427 -0.356 RESID 9 (Y): H 8.004 8.004 9.066 -1.062 RESID 10 (Y): HA 4.401 4.401 4.304 0.097 RESID 10 (Y): H 7.862 7.862 7.535 0.327 RESID 11 (C): HA 4.312 4.312 4.233 0.079 RESID 11 (C): H 8.217 8.217 8.408 -0.191 RESID 18 (C): HA 5.704 5.704 4.188 1.516 RESID 18 (C): H 8.704 8.704 8.386 0.318 RESID 19 (H): HA 4.928 4.928 4.449 0.479 RESID 19 (H): H 9.728 9.728 8.266 1.462 RESID 20 (P): HA 4.442 4.442 4.625 -0.183 RESID 21 (V): HA 3.319 3.319 3.764 -0.445 RESID 21 (V): H 8.753 8.753 8.671 0.082 RESID 22 (F): HA 4.915 4.915 5.038 -0.123 RESID 22 (F): H 9.353 9.353 8.299 1.054 RESID 23 (C): HA 5.025 5.025 4.656 0.369 RESID 23 (C): H 8.997 8.997 8.171 0.826 RESID 24 (P): HA 4.324 4.324 4.016 0.308 RESID 25 (R): HA 4.043 4.043 3.318 0.725 RESID 25 (R): H 8.414 8.414 7.869 0.545 RESID 26 (R): HA 3.870 3.870 4.050 -0.180 RESID 26 (R): H 8.633 8.633 8.240 0.393 RESID 27 (Y): HA 4.619 4.619 4.243 0.376 RESID 27 (Y): H 8.402 8.402 7.191 1.211 RESID 28 (K): HA 4.612 4.612 4.257 0.355 RESID 28 (K): H 8.688 8.688 7.911 0.777 RESID 29 (Q): HA 4.868 4.868 4.118 0.750 RESID 29 (Q): H 9.094 9.094 8.540 0.554 RESID 30 (I): HA 4.746 4.746 4.425 0.321 RESID 30 (I): H 8.899 8.899 8.725 0.174 RESID 31 (G): H 7.660 7.660 7.772 -0.112 RESID 32 (T): HA 4.985 4.985 4.512 0.473 RESID 32 (T): H 8.846 8.846 8.044 0.802 RESID 33 (C): HA 4.892 4.892 5.121 -0.229 RESID 33 (C): H 7.634 7.634 8.320 -0.686 RESID 36 (P): HA 4.273 4.273 4.533 -0.260 RESID 37 (G): H 8.475 8.475 8.104 0.371 RESID 38 (T): HA 4.425 4.425 4.748 -0.323 RESID 38 (T): H 7.704 7.704 7.638 0.066 RESID 39 (K): HA 4.560 4.560 4.742 -0.182 RESID 39 (K): H 8.647 8.647 8.161 0.486 RESID 40 (C): HA 5.122 5.122 4.486 0.636 RESID 40 (C): H 8.233 8.233 7.841 0.392 RESID 41 (C): HA 5.549 5.549 4.951 0.598 RESID 41 (C): H 9.626 9.626 8.052 1.574 RESID 42 (K): HA 4.704 4.704 4.227 0.477 RESID 42 (K): H 9.852 9.852 8.510 1.342 N HA C CA CB H RESID 7 (Q): ----- ----- ----- ----- ----- -0.430 RESID 8 (K): ----- -0.176 ----- ----- ----- -0.180 RESID 9 (Y): ----- -0.356 ----- ----- ----- -1.062 RESID 10 (Y): ----- 0.097 ----- ----- ----- 0.327 RESID 11 (C): ----- 0.079 ----- ----- ----- -0.191 RESID 18 (C): ----- 1.516 ----- ----- ----- 0.318 RESID 19 (H): ----- 0.479 ----- ----- ----- 1.462 RESID 20 (P): ----- -0.183 ----- ----- ----- ----- RESID 21 (V): ----- -0.445 ----- ----- ----- 0.082 RESID 22 (F): ----- -0.123 ----- ----- ----- 1.054 RESID 23 (C): ----- 0.369 ----- ----- ----- 0.826 RESID 24 (P): ----- 0.308 ----- ----- ----- ----- RESID 25 (R): ----- 0.725 ----- ----- ----- 0.545 RESID 26 (R): ----- -0.180 ----- ----- ----- 0.393 RESID 27 (Y): ----- 0.376 ----- ----- ----- 1.211 RESID 28 (K): ----- 0.355 ----- ----- ----- 0.777 RESID 29 (Q): ----- 0.750 ----- ----- ----- 0.554 RESID 30 (I): ----- 0.321 ----- ----- ----- 0.174 RESID 31 (G): ----- ----- ----- ----- ----- -0.112 RESID 32 (T): ----- 0.473 ----- ----- ----- 0.802 RESID 33 (C): ----- -0.229 ----- ----- ----- -0.686 RESID 36 (P): ----- -0.260 ----- ----- ----- ----- RESID 37 (G): ----- ----- ----- ----- ----- 0.371 RESID 38 (T): ----- -0.323 ----- ----- ----- 0.066 RESID 39 (K): ----- -0.182 ----- ----- ----- 0.486 RESID 40 (C): ----- 0.636 ----- ----- ----- 0.392 RESID 41 (C): ----- 0.598 ----- ----- ----- 1.574 RESID 42 (K): ----- 0.477 ----- ----- ----- 1.342 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 30 Average Difference: -0.185 +/- 0.431 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: 0.742 ppm Count: 26 Average Difference: -0.387 +/- 0.646 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 6 (L): HA 4.174 4.174 3.954 0.220 RESID 6 (L): H 8.323 8.323 8.562 -0.239 RESID 7 (Q): H 8.555 8.555 8.809 -0.254 RESID 8 (K): HA 4.180 4.180 4.327 -0.147 RESID 8 (K): H 8.130 8.130 8.552 -0.422 RESID 9 (Y): HA 4.071 4.071 4.429 -0.358 RESID 9 (Y): H 8.004 8.004 8.729 -0.725 RESID 10 (Y): HA 4.401 4.401 4.401 0.000 RESID 10 (Y): H 7.862 7.862 7.709 0.153 RESID 11 (C): HA 4.312 4.312 4.179 0.133 RESID 11 (C): H 8.217 8.217 8.065 0.152 RESID 18 (C): HA 5.704 5.704 4.668 1.036 RESID 18 (C): H 8.704 8.704 7.410 1.294 RESID 19 (H): HA 4.928 4.928 4.525 0.403 RESID 19 (H): H 9.728 9.728 8.288 1.440 RESID 20 (P): HA 4.442 4.442 4.615 -0.173 RESID 21 (V): HA 3.319 3.319 3.753 -0.434 RESID 21 (V): H 8.753 8.753 8.610 0.143 RESID 22 (F): HA 4.915 4.915 5.049 -0.134 RESID 22 (F): H 9.353 9.353 8.172 1.181 RESID 23 (C): HA 5.025 5.025 4.605 0.420 RESID 23 (C): H 8.997 8.997 8.109 0.888 RESID 24 (P): HA 4.324 4.324 3.930 0.394 RESID 25 (R): HA 4.043 4.043 3.279 0.764 RESID 25 (R): H 8.414 8.414 7.799 0.615 RESID 26 (R): HA 3.870 3.870 3.983 -0.114 RESID 26 (R): H 8.633 8.633 8.452 0.181 RESID 27 (Y): HA 4.619 4.619 4.352 0.267 RESID 27 (Y): H 8.402 8.402 7.308 1.094 RESID 28 (K): HA 4.612 4.612 4.254 0.358 RESID 28 (K): H 8.688 8.688 7.975 0.713 RESID 29 (Q): HA 4.868 4.868 3.956 0.912 RESID 29 (Q): H 9.094 9.094 8.633 0.461 RESID 30 (I): HA 4.746 4.746 4.353 0.393 RESID 30 (I): H 8.899 8.899 8.557 0.342 RESID 31 (G): H 7.660 7.660 7.511 0.149 RESID 32 (T): HA 4.985 4.985 4.256 0.729 RESID 32 (T): H 8.846 8.846 7.979 0.867 RESID 33 (C): HA 4.892 4.892 5.062 -0.170 RESID 33 (C): H 7.634 7.634 8.509 -0.875 RESID 36 (P): HA 4.273 4.273 4.479 -0.206 RESID 37 (G): H 8.475 8.475 8.046 0.429 RESID 38 (T): HA 4.425 4.425 4.617 -0.192 RESID 38 (T): H 7.704 7.704 7.608 0.096 RESID 39 (K): HA 4.560 4.560 5.026 -0.466 RESID 39 (K): H 8.647 8.647 7.957 0.690 RESID 40 (C): HA 5.122 5.122 4.780 0.342 RESID 40 (C): H 8.233 8.233 8.214 0.019 RESID 41 (C): HA 5.549 5.549 5.073 0.476 RESID 41 (C): H 9.626 9.626 8.025 1.601 RESID 42 (K): HA 4.704 4.704 4.539 0.165 RESID 42 (K): H 9.852 9.852 8.257 1.595 N HA C CA CB H RESID 7 (Q): ----- ----- ----- ----- ----- -0.254 RESID 8 (K): ----- -0.147 ----- ----- ----- -0.422 RESID 9 (Y): ----- -0.358 ----- ----- ----- -0.725 RESID 10 (Y): ----- 0.000 ----- ----- ----- 0.153 RESID 11 (C): ----- 0.133 ----- ----- ----- 0.152 RESID 18 (C): ----- 1.036 ----- ----- ----- 1.294 RESID 19 (H): ----- 0.403 ----- ----- ----- 1.440 RESID 20 (P): ----- -0.173 ----- ----- ----- ----- RESID 21 (V): ----- -0.434 ----- ----- ----- 0.143 RESID 22 (F): ----- -0.134 ----- ----- ----- 1.181 RESID 23 (C): ----- 0.420 ----- ----- ----- 0.888 RESID 24 (P): ----- 0.394 ----- ----- ----- ----- RESID 25 (R): ----- 0.764 ----- ----- ----- 0.615 RESID 26 (R): ----- -0.114 ----- ----- ----- 0.181 RESID 27 (Y): ----- 0.267 ----- ----- ----- 1.094 RESID 28 (K): ----- 0.358 ----- ----- ----- 0.713 RESID 29 (Q): ----- 0.912 ----- ----- ----- 0.461 RESID 30 (I): ----- 0.393 ----- ----- ----- 0.342 RESID 31 (G): ----- ----- ----- ----- ----- 0.149 RESID 32 (T): ----- 0.729 ----- ----- ----- 0.867 RESID 33 (C): ----- -0.170 ----- ----- ----- -0.875 RESID 36 (P): ----- -0.206 ----- ----- ----- ----- RESID 37 (G): ----- ----- ----- ----- ----- 0.429 RESID 38 (T): ----- -0.192 ----- ----- ----- 0.096 RESID 39 (K): ----- -0.466 ----- ----- ----- 0.690 RESID 40 (C): ----- 0.342 ----- ----- ----- 0.019 RESID 41 (C): ----- 0.476 ----- ----- ----- 1.601 RESID 42 (K): ----- 0.165 ----- ----- ----- 1.595 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 30 Average Difference: -0.172 +/- 0.390 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: 0.799 ppm Count: 26 Average Difference: -0.446 +/- 0.676 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 6 (L): HA 4.174 4.174 4.522 -0.348 RESID 6 (L): H 8.323 8.323 7.834 0.489 RESID 7 (Q): H 8.555 8.555 8.916 -0.361 RESID 8 (K): HA 4.180 4.180 4.379 -0.199 RESID 8 (K): H 8.130 8.130 8.478 -0.348 RESID 9 (Y): HA 4.071 4.071 4.385 -0.314 RESID 9 (Y): H 8.004 8.004 8.905 -0.901 RESID 10 (Y): HA 4.401 4.401 4.466 -0.065 RESID 10 (Y): H 7.862 7.862 7.851 0.011 RESID 11 (C): HA 4.312 4.312 4.114 0.198 RESID 11 (C): H 8.217 8.217 8.246 -0.029 RESID 18 (C): HA 5.704 5.704 4.114 1.590 RESID 18 (C): H 8.704 8.704 7.779 0.925 RESID 19 (H): HA 4.928 4.928 4.393 0.535 RESID 19 (H): H 9.728 9.728 8.160 1.568 RESID 20 (P): HA 4.442 4.442 4.637 -0.195 RESID 21 (V): HA 3.319 3.319 3.731 -0.412 RESID 21 (V): H 8.753 8.753 8.638 0.115 RESID 22 (F): HA 4.915 4.915 4.938 -0.023 RESID 22 (F): H 9.353 9.353 8.336 1.017 RESID 23 (C): HA 5.025 5.025 4.448 0.577 RESID 23 (C): H 8.997 8.997 7.617 1.380 RESID 24 (P): HA 4.324 4.324 4.073 0.251 RESID 25 (R): HA 4.043 4.043 3.285 0.758 RESID 25 (R): H 8.414 8.414 7.831 0.583 RESID 26 (R): HA 3.870 3.870 3.974 -0.104 RESID 26 (R): H 8.633 8.633 8.503 0.130 RESID 27 (Y): HA 4.619 4.619 4.391 0.228 RESID 27 (Y): H 8.402 8.402 7.250 1.152 RESID 28 (K): HA 4.612 4.612 4.295 0.317 RESID 28 (K): H 8.688 8.688 7.974 0.714 RESID 29 (Q): HA 4.868 4.868 4.033 0.835 RESID 29 (Q): H 9.094 9.094 8.646 0.448 RESID 30 (I): HA 4.746 4.746 4.381 0.365 RESID 30 (I): H 8.899 8.899 8.873 0.026 RESID 31 (G): H 7.660 7.660 7.582 0.078 RESID 32 (T): HA 4.985 4.985 4.609 0.376 RESID 32 (T): H 8.846 8.846 8.114 0.732 RESID 33 (C): HA 4.892 4.892 5.241 -0.349 RESID 33 (C): H 7.634 7.634 8.535 -0.901 RESID 36 (P): HA 4.273 4.273 4.528 -0.255 RESID 37 (G): H 8.475 8.475 8.008 0.467 RESID 38 (T): HA 4.425 4.425 4.701 -0.276 RESID 38 (T): H 7.704 7.704 7.628 0.076 RESID 39 (K): HA 4.560 4.560 4.663 -0.103 RESID 39 (K): H 8.647 8.647 8.028 0.619 RESID 40 (C): HA 5.122 5.122 4.560 0.562 RESID 40 (C): H 8.233 8.233 7.874 0.359 RESID 41 (C): HA 5.549 5.549 5.260 0.289 RESID 41 (C): H 9.626 9.626 8.063 1.563 RESID 42 (K): HA 4.704 4.704 4.300 0.404 RESID 42 (K): H 9.852 9.852 8.321 1.531 N HA C CA CB H RESID 7 (Q): ----- ----- ----- ----- ----- -0.361 RESID 8 (K): ----- -0.199 ----- ----- ----- -0.348 RESID 9 (Y): ----- -0.314 ----- ----- ----- -0.901 RESID 10 (Y): ----- -0.065 ----- ----- ----- 0.011 RESID 11 (C): ----- 0.198 ----- ----- ----- -0.029 RESID 18 (C): ----- 1.590 ----- ----- ----- 0.925 RESID 19 (H): ----- 0.535 ----- ----- ----- 1.568 RESID 20 (P): ----- -0.195 ----- ----- ----- ----- RESID 21 (V): ----- -0.412 ----- ----- ----- 0.115 RESID 22 (F): ----- -0.023 ----- ----- ----- 1.017 RESID 23 (C): ----- 0.577 ----- ----- ----- 1.380 RESID 24 (P): ----- 0.251 ----- ----- ----- ----- RESID 25 (R): ----- 0.758 ----- ----- ----- 0.583 RESID 26 (R): ----- -0.104 ----- ----- ----- 0.130 RESID 27 (Y): ----- 0.228 ----- ----- ----- 1.152 RESID 28 (K): ----- 0.317 ----- ----- ----- 0.714 RESID 29 (Q): ----- 0.835 ----- ----- ----- 0.448 RESID 30 (I): ----- 0.365 ----- ----- ----- 0.026 RESID 31 (G): ----- ----- ----- ----- ----- 0.078 RESID 32 (T): ----- 0.376 ----- ----- ----- 0.732 RESID 33 (C): ----- -0.349 ----- ----- ----- -0.901 RESID 36 (P): ----- -0.255 ----- ----- ----- ----- RESID 37 (G): ----- ----- ----- ----- ----- 0.467 RESID 38 (T): ----- -0.276 ----- ----- ----- 0.076 RESID 39 (K): ----- -0.103 ----- ----- ----- 0.619 RESID 40 (C): ----- 0.562 ----- ----- ----- 0.359 RESID 41 (C): ----- 0.289 ----- ----- ----- 1.563 RESID 42 (K): ----- 0.404 ----- ----- ----- 1.531 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 30 Average Difference: -0.171 +/- 0.442 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.805 ppm Count: 26 Average Difference: -0.440 +/- 0.687 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 6 (L): HA 4.174 4.174 4.497 -0.323 RESID 6 (L): H 8.323 8.323 7.949 0.374 RESID 7 (Q): H 8.555 8.555 9.071 -0.516 RESID 8 (K): HA 4.180 4.180 4.362 -0.182 RESID 8 (K): H 8.130 8.130 8.352 -0.222 RESID 9 (Y): HA 4.071 4.071 4.445 -0.374 RESID 9 (Y): H 8.004 8.004 9.067 -1.063 RESID 10 (Y): HA 4.401 4.401 4.323 0.078 RESID 10 (Y): H 7.862 7.862 7.656 0.206 RESID 11 (C): HA 4.312 4.312 4.162 0.150 RESID 11 (C): H 8.217 8.217 8.276 -0.059 RESID 18 (C): HA 5.704 5.704 4.556 1.148 RESID 18 (C): H 8.704 8.704 7.476 1.228 RESID 19 (H): HA 4.928 4.928 4.455 0.473 RESID 19 (H): H 9.728 9.728 8.258 1.470 RESID 20 (P): HA 4.442 4.442 4.630 -0.188 RESID 21 (V): HA 3.319 3.319 3.741 -0.422 RESID 21 (V): H 8.753 8.753 8.628 0.125 RESID 22 (F): HA 4.915 4.915 4.926 -0.011 RESID 22 (F): H 9.353 9.353 8.390 0.963 RESID 23 (C): HA 5.025 5.025 4.244 0.781 RESID 23 (C): H 8.997 8.997 7.526 1.471 RESID 24 (P): HA 4.324 4.324 4.149 0.175 RESID 25 (R): HA 4.043 4.043 3.278 0.765 RESID 25 (R): H 8.414 8.414 7.891 0.523 RESID 26 (R): HA 3.870 3.870 4.008 -0.138 RESID 26 (R): H 8.633 8.633 8.488 0.145 RESID 27 (Y): HA 4.619 4.619 4.271 0.348 RESID 27 (Y): H 8.402 8.402 7.198 1.204 RESID 28 (K): HA 4.612 4.612 4.414 0.198 RESID 28 (K): H 8.688 8.688 7.756 0.932 RESID 29 (Q): HA 4.868 4.868 3.923 0.945 RESID 29 (Q): H 9.094 9.094 8.799 0.295 RESID 30 (I): HA 4.746 4.746 4.351 0.395 RESID 30 (I): H 8.899 8.899 8.578 0.321 RESID 31 (G): H 7.660 7.660 7.524 0.136 RESID 32 (T): HA 4.985 4.985 4.731 0.254 RESID 32 (T): H 8.846 8.846 8.172 0.674 RESID 33 (C): HA 4.892 4.892 5.277 -0.385 RESID 33 (C): H 7.634 7.634 8.580 -0.946 RESID 36 (P): HA 4.273 4.273 4.512 -0.239 RESID 37 (G): H 8.475 8.475 8.017 0.458 RESID 38 (T): HA 4.425 4.425 4.679 -0.255 RESID 38 (T): H 7.704 7.704 7.622 0.082 RESID 39 (K): HA 4.560 4.560 4.738 -0.178 RESID 39 (K): H 8.647 8.647 8.243 0.404 RESID 40 (C): HA 5.122 5.122 4.684 0.438 RESID 40 (C): H 8.233 8.233 8.169 0.064 RESID 41 (C): HA 5.549 5.549 5.394 0.155 RESID 41 (C): H 9.626 9.626 7.932 1.694 RESID 42 (K): HA 4.704 4.704 4.589 0.115 RESID 42 (K): H 9.852 9.852 8.166 1.686 N HA C CA CB H RESID 7 (Q): ----- ----- ----- ----- ----- -0.516 RESID 8 (K): ----- -0.182 ----- ----- ----- -0.222 RESID 9 (Y): ----- -0.374 ----- ----- ----- -1.063 RESID 10 (Y): ----- 0.078 ----- ----- ----- 0.206 RESID 11 (C): ----- 0.150 ----- ----- ----- -0.059 RESID 18 (C): ----- 1.148 ----- ----- ----- 1.228 RESID 19 (H): ----- 0.473 ----- ----- ----- 1.470 RESID 20 (P): ----- -0.188 ----- ----- ----- ----- RESID 21 (V): ----- -0.422 ----- ----- ----- 0.125 RESID 22 (F): ----- -0.011 ----- ----- ----- 0.963 RESID 23 (C): ----- 0.781 ----- ----- ----- 1.471 RESID 24 (P): ----- 0.175 ----- ----- ----- ----- RESID 25 (R): ----- 0.765 ----- ----- ----- 0.523 RESID 26 (R): ----- -0.138 ----- ----- ----- 0.145 RESID 27 (Y): ----- 0.348 ----- ----- ----- 1.204 RESID 28 (K): ----- 0.198 ----- ----- ----- 0.932 RESID 29 (Q): ----- 0.945 ----- ----- ----- 0.295 RESID 30 (I): ----- 0.395 ----- ----- ----- 0.321 RESID 31 (G): ----- ----- ----- ----- ----- 0.136 RESID 32 (T): ----- 0.254 ----- ----- ----- 0.674 RESID 33 (C): ----- -0.385 ----- ----- ----- -0.946 RESID 36 (P): ----- -0.239 ----- ----- ----- ----- RESID 37 (G): ----- ----- ----- ----- ----- 0.458 RESID 38 (T): ----- -0.255 ----- ----- ----- 0.082 RESID 39 (K): ----- -0.178 ----- ----- ----- 0.404 RESID 40 (C): ----- 0.438 ----- ----- ----- 0.064 RESID 41 (C): ----- 0.155 ----- ----- ----- 1.694 RESID 42 (K): ----- 0.115 ----- ----- ----- 1.686 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 30 Average Difference: -0.147 +/- 0.410 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: 0.848 ppm Count: 26 Average Difference: -0.448 +/- 0.734 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 6 (L): HA 4.174 4.174 4.090 0.084 RESID 6 (L): H 8.323 8.323 8.676 -0.353 RESID 7 (Q): H 8.555 8.555 8.830 -0.275 RESID 8 (K): HA 4.180 4.180 4.305 -0.125 RESID 8 (K): H 8.130 8.130 8.684 -0.554 RESID 9 (Y): HA 4.071 4.071 4.383 -0.312 RESID 9 (Y): H 8.004 8.004 8.928 -0.924 RESID 10 (Y): HA 4.401 4.401 4.476 -0.075 RESID 10 (Y): H 7.862 7.862 7.725 0.137 RESID 11 (C): HA 4.312 4.312 4.151 0.161 RESID 11 (C): H 8.217 8.217 8.174 0.043 RESID 18 (C): HA 5.704 5.704 4.567 1.137 RESID 18 (C): H 8.704 8.704 7.439 1.265 RESID 19 (H): HA 4.928 4.928 4.521 0.407 RESID 19 (H): H 9.728 9.728 8.318 1.410 RESID 20 (P): HA 4.442 4.442 4.683 -0.241 RESID 21 (V): HA 3.319 3.319 3.727 -0.408 RESID 21 (V): H 8.753 8.753 8.480 0.273 RESID 22 (F): HA 4.915 4.915 4.835 0.080 RESID 22 (F): H 9.353 9.353 8.294 1.059 RESID 23 (C): HA 5.025 5.025 4.265 0.760 RESID 23 (C): H 8.997 8.997 7.658 1.339 RESID 24 (P): HA 4.324 4.324 4.075 0.249 RESID 25 (R): HA 4.043 4.043 3.284 0.759 RESID 25 (R): H 8.414 8.414 7.835 0.579 RESID 26 (R): HA 3.870 3.870 3.977 -0.107 RESID 26 (R): H 8.633 8.633 8.381 0.252 RESID 27 (Y): HA 4.619 4.619 4.331 0.288 RESID 27 (Y): H 8.402 8.402 7.213 1.189 RESID 28 (K): HA 4.612 4.612 4.436 0.176 RESID 28 (K): H 8.688 8.688 8.088 0.600 RESID 29 (Q): HA 4.868 4.868 3.874 0.994 RESID 29 (Q): H 9.094 9.094 8.739 0.355 RESID 30 (I): HA 4.746 4.746 4.426 0.320 RESID 30 (I): H 8.899 8.899 8.762 0.137 RESID 31 (G): H 7.660 7.660 7.393 0.267 RESID 32 (T): HA 4.985 4.985 4.631 0.354 RESID 32 (T): H 8.846 8.846 8.087 0.759 RESID 33 (C): HA 4.892 4.892 5.055 -0.163 RESID 33 (C): H 7.634 7.634 8.442 -0.808 RESID 36 (P): HA 4.273 4.273 4.468 -0.195 RESID 37 (G): H 8.475 8.475 8.264 0.211 RESID 38 (T): HA 4.425 4.425 4.634 -0.209 RESID 38 (T): H 7.704 7.704 7.874 -0.170 RESID 39 (K): HA 4.560 4.560 4.669 -0.109 RESID 39 (K): H 8.647 8.647 8.162 0.485 RESID 40 (C): HA 5.122 5.122 4.788 0.334 RESID 40 (C): H 8.233 8.233 8.215 0.018 RESID 41 (C): HA 5.549 5.549 5.069 0.480 RESID 41 (C): H 9.626 9.626 8.033 1.593 RESID 42 (K): HA 4.704 4.704 4.324 0.380 RESID 42 (K): H 9.852 9.852 8.469 1.383 N HA C CA CB H RESID 7 (Q): ----- ----- ----- ----- ----- -0.275 RESID 8 (K): ----- -0.125 ----- ----- ----- -0.554 RESID 9 (Y): ----- -0.312 ----- ----- ----- -0.924 RESID 10 (Y): ----- -0.075 ----- ----- ----- 0.137 RESID 11 (C): ----- 0.161 ----- ----- ----- 0.043 RESID 18 (C): ----- 1.137 ----- ----- ----- 1.265 RESID 19 (H): ----- 0.407 ----- ----- ----- 1.410 RESID 20 (P): ----- -0.241 ----- ----- ----- ----- RESID 21 (V): ----- -0.408 ----- ----- ----- 0.273 RESID 22 (F): ----- 0.080 ----- ----- ----- 1.059 RESID 23 (C): ----- 0.760 ----- ----- ----- 1.339 RESID 24 (P): ----- 0.249 ----- ----- ----- ----- RESID 25 (R): ----- 0.759 ----- ----- ----- 0.579 RESID 26 (R): ----- -0.107 ----- ----- ----- 0.252 RESID 27 (Y): ----- 0.288 ----- ----- ----- 1.189 RESID 28 (K): ----- 0.176 ----- ----- ----- 0.600 RESID 29 (Q): ----- 0.994 ----- ----- ----- 0.355 RESID 30 (I): ----- 0.320 ----- ----- ----- 0.137 RESID 31 (G): ----- ----- ----- ----- ----- 0.267 RESID 32 (T): ----- 0.354 ----- ----- ----- 0.759 RESID 33 (C): ----- -0.163 ----- ----- ----- -0.808 RESID 36 (P): ----- -0.195 ----- ----- ----- ----- RESID 37 (G): ----- ----- ----- ----- ----- 0.211 RESID 38 (T): ----- -0.209 ----- ----- ----- -0.170 RESID 39 (K): ----- -0.109 ----- ----- ----- 0.485 RESID 40 (C): ----- 0.334 ----- ----- ----- 0.018 RESID 41 (C): ----- 0.480 ----- ----- ----- 1.593 RESID 42 (K): ----- 0.380 ----- ----- ----- 1.383 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 30 Average Difference: -0.192 +/- 0.375 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: 0.793 ppm Count: 26 Average Difference: -0.395 +/- 0.701 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 6 (L): HA 4.174 4.174 4.145 0.029 RESID 6 (L): H 8.323 8.323 7.659 0.664 RESID 7 (Q): H 8.555 8.555 8.959 -0.404 RESID 8 (K): HA 4.180 4.180 4.419 -0.239 RESID 8 (K): H 8.130 8.130 8.474 -0.344 RESID 9 (Y): HA 4.071 4.071 4.417 -0.346 RESID 9 (Y): H 8.004 8.004 9.054 -1.050 RESID 10 (Y): HA 4.401 4.401 4.305 0.096 RESID 10 (Y): H 7.862 7.862 7.581 0.281 RESID 11 (C): HA 4.312 4.312 4.137 0.175 RESID 11 (C): H 8.217 8.217 8.084 0.133 RESID 18 (C): HA 5.704 5.704 4.226 1.478 RESID 18 (C): H 8.704 8.704 8.579 0.125 RESID 19 (H): HA 4.928 4.928 4.601 0.327 RESID 19 (H): H 9.728 9.728 8.382 1.346 RESID 20 (P): HA 4.442 4.442 4.626 -0.184 RESID 21 (V): HA 3.319 3.319 3.753 -0.434 RESID 21 (V): H 8.753 8.753 8.660 0.093 RESID 22 (F): HA 4.915 4.915 5.024 -0.109 RESID 22 (F): H 9.353 9.353 8.332 1.021 RESID 23 (C): HA 5.025 5.025 4.616 0.409 RESID 23 (C): H 8.997 8.997 7.932 1.065 RESID 24 (P): HA 4.324 4.324 3.997 0.327 RESID 25 (R): HA 4.043 4.043 3.328 0.715 RESID 25 (R): H 8.414 8.414 7.822 0.592 RESID 26 (R): HA 3.870 3.870 4.065 -0.195 RESID 26 (R): H 8.633 8.633 8.183 0.450 RESID 27 (Y): HA 4.619 4.619 4.265 0.354 RESID 27 (Y): H 8.402 8.402 7.308 1.094 RESID 28 (K): HA 4.612 4.612 4.250 0.362 RESID 28 (K): H 8.688 8.688 7.861 0.827 RESID 29 (Q): HA 4.868 4.868 4.091 0.777 RESID 29 (Q): H 9.094 9.094 8.546 0.548 RESID 30 (I): HA 4.746 4.746 4.392 0.354 RESID 30 (I): H 8.899 8.899 8.733 0.166 RESID 31 (G): H 7.660 7.660 7.497 0.163 RESID 32 (T): HA 4.985 4.985 4.581 0.404 RESID 32 (T): H 8.846 8.846 8.034 0.812 RESID 33 (C): HA 4.892 4.892 5.205 -0.313 RESID 33 (C): H 7.634 7.634 8.469 -0.835 RESID 36 (P): HA 4.273 4.273 4.471 -0.198 RESID 37 (G): H 8.475 8.475 8.215 0.260 RESID 38 (T): HA 4.425 4.425 4.803 -0.378 RESID 38 (T): H 7.704 7.704 7.619 0.085 RESID 39 (K): HA 4.560 4.560 4.747 -0.187 RESID 39 (K): H 8.647 8.647 8.236 0.411 RESID 40 (C): HA 5.122 5.122 4.455 0.667 RESID 40 (C): H 8.233 8.233 7.856 0.377 RESID 41 (C): HA 5.549 5.549 5.037 0.512 RESID 41 (C): H 9.626 9.626 8.018 1.608 RESID 42 (K): HA 4.704 4.704 4.210 0.494 RESID 42 (K): H 9.852 9.852 8.454 1.398 N HA C CA CB H RESID 7 (Q): ----- ----- ----- ----- ----- -0.404 RESID 8 (K): ----- -0.239 ----- ----- ----- -0.344 RESID 9 (Y): ----- -0.346 ----- ----- ----- -1.050 RESID 10 (Y): ----- 0.096 ----- ----- ----- 0.281 RESID 11 (C): ----- 0.175 ----- ----- ----- 0.133 RESID 18 (C): ----- 1.478 ----- ----- ----- 0.125 RESID 19 (H): ----- 0.327 ----- ----- ----- 1.346 RESID 20 (P): ----- -0.184 ----- ----- ----- ----- RESID 21 (V): ----- -0.434 ----- ----- ----- 0.093 RESID 22 (F): ----- -0.109 ----- ----- ----- 1.021 RESID 23 (C): ----- 0.409 ----- ----- ----- 1.065 RESID 24 (P): ----- 0.327 ----- ----- ----- ----- RESID 25 (R): ----- 0.715 ----- ----- ----- 0.592 RESID 26 (R): ----- -0.195 ----- ----- ----- 0.450 RESID 27 (Y): ----- 0.354 ----- ----- ----- 1.094 RESID 28 (K): ----- 0.362 ----- ----- ----- 0.827 RESID 29 (Q): ----- 0.777 ----- ----- ----- 0.548 RESID 30 (I): ----- 0.354 ----- ----- ----- 0.166 RESID 31 (G): ----- ----- ----- ----- ----- 0.163 RESID 32 (T): ----- 0.404 ----- ----- ----- 0.812 RESID 33 (C): ----- -0.313 ----- ----- ----- -0.835 RESID 36 (P): ----- -0.198 ----- ----- ----- ----- RESID 37 (G): ----- ----- ----- ----- ----- 0.260 RESID 38 (T): ----- -0.378 ----- ----- ----- 0.085 RESID 39 (K): ----- -0.187 ----- ----- ----- 0.411 RESID 40 (C): ----- 0.667 ----- ----- ----- 0.377 RESID 41 (C): ----- 0.512 ----- ----- ----- 1.608 RESID 42 (K): ----- 0.494 ----- ----- ----- 1.398 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 30 Average Difference: -0.178 +/- 0.431 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: 0.760 ppm Count: 26 Average Difference: -0.419 +/- 0.646 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 6 (L): HA 4.174 4.174 4.065 0.109 RESID 6 (L): H 8.323 8.323 8.533 -0.210 RESID 7 (Q): H 8.555 8.555 9.010 -0.455 RESID 8 (K): HA 4.180 4.180 4.371 -0.191 RESID 8 (K): H 8.130 8.130 8.453 -0.323 RESID 9 (Y): HA 4.071 4.071 4.319 -0.248 RESID 9 (Y): H 8.004 8.004 9.000 -0.996 RESID 10 (Y): HA 4.401 4.401 4.525 -0.124 RESID 10 (Y): H 7.862 7.862 7.659 0.203 RESID 11 (C): HA 4.312 4.312 4.033 0.279 RESID 11 (C): H 8.217 8.217 8.131 0.086 RESID 18 (C): HA 5.704 5.704 4.188 1.516 RESID 18 (C): H 8.704 8.704 8.559 0.145 RESID 19 (H): HA 4.928 4.928 4.635 0.293 RESID 19 (H): H 9.728 9.728 8.316 1.412 RESID 20 (P): HA 4.442 4.442 4.662 -0.220 RESID 21 (V): HA 3.319 3.319 3.737 -0.418 RESID 21 (V): H 8.753 8.753 8.643 0.110 RESID 22 (F): HA 4.915 4.915 4.907 0.008 RESID 22 (F): H 9.353 9.353 8.266 1.087 RESID 23 (C): HA 5.025 5.025 4.602 0.423 RESID 23 (C): H 8.997 8.997 7.959 1.038 RESID 24 (P): HA 4.324 4.324 4.032 0.292 RESID 25 (R): HA 4.043 4.043 3.321 0.722 RESID 25 (R): H 8.414 8.414 7.652 0.762 RESID 26 (R): HA 3.870 3.870 3.980 -0.110 RESID 26 (R): H 8.633 8.633 8.373 0.260 RESID 27 (Y): HA 4.619 4.619 4.277 0.342 RESID 27 (Y): H 8.402 8.402 7.152 1.250 RESID 28 (K): HA 4.612 4.612 4.392 0.220 RESID 28 (K): H 8.688 8.688 8.278 0.410 RESID 29 (Q): HA 4.868 4.868 3.757 1.111 RESID 29 (Q): H 9.094 9.094 8.470 0.624 RESID 30 (I): HA 4.746 4.746 4.337 0.409 RESID 30 (I): H 8.899 8.899 8.597 0.302 RESID 31 (G): H 7.660 7.660 7.444 0.216 RESID 32 (T): HA 4.985 4.985 4.513 0.472 RESID 32 (T): H 8.846 8.846 8.090 0.756 RESID 33 (C): HA 4.892 4.892 5.088 -0.196 RESID 33 (C): H 7.634 7.634 8.456 -0.822 RESID 36 (P): HA 4.273 4.273 4.553 -0.280 RESID 37 (G): H 8.475 8.475 8.007 0.468 RESID 38 (T): HA 4.425 4.425 4.716 -0.291 RESID 38 (T): H 7.704 7.704 7.656 0.048 RESID 39 (K): HA 4.560 4.560 4.781 -0.221 RESID 39 (K): H 8.647 8.647 8.289 0.358 RESID 40 (C): HA 5.122 5.122 4.587 0.535 RESID 40 (C): H 8.233 8.233 7.877 0.356 RESID 41 (C): HA 5.549 5.549 4.564 0.985 RESID 41 (C): H 9.626 9.626 8.160 1.466 RESID 42 (K): HA 4.704 4.704 4.016 0.688 RESID 42 (K): H 9.852 9.852 8.537 1.315 N HA C CA CB H RESID 7 (Q): ----- ----- ----- ----- ----- -0.455 RESID 8 (K): ----- -0.191 ----- ----- ----- -0.323 RESID 9 (Y): ----- -0.248 ----- ----- ----- -0.996 RESID 10 (Y): ----- -0.124 ----- ----- ----- 0.203 RESID 11 (C): ----- 0.279 ----- ----- ----- 0.086 RESID 18 (C): ----- 1.516 ----- ----- ----- 0.145 RESID 19 (H): ----- 0.293 ----- ----- ----- 1.412 RESID 20 (P): ----- -0.220 ----- ----- ----- ----- RESID 21 (V): ----- -0.418 ----- ----- ----- 0.110 RESID 22 (F): ----- 0.008 ----- ----- ----- 1.087 RESID 23 (C): ----- 0.423 ----- ----- ----- 1.038 RESID 24 (P): ----- 0.292 ----- ----- ----- ----- RESID 25 (R): ----- 0.722 ----- ----- ----- 0.762 RESID 26 (R): ----- -0.110 ----- ----- ----- 0.260 RESID 27 (Y): ----- 0.342 ----- ----- ----- 1.250 RESID 28 (K): ----- 0.220 ----- ----- ----- 0.410 RESID 29 (Q): ----- 1.111 ----- ----- ----- 0.624 RESID 30 (I): ----- 0.409 ----- ----- ----- 0.302 RESID 31 (G): ----- ----- ----- ----- ----- 0.216 RESID 32 (T): ----- 0.472 ----- ----- ----- 0.756 RESID 33 (C): ----- -0.196 ----- ----- ----- -0.822 RESID 36 (P): ----- -0.280 ----- ----- ----- ----- RESID 37 (G): ----- ----- ----- ----- ----- 0.468 RESID 38 (T): ----- -0.291 ----- ----- ----- 0.048 RESID 39 (K): ----- -0.221 ----- ----- ----- 0.358 RESID 40 (C): ----- 0.535 ----- ----- ----- 0.356 RESID 41 (C): ----- 0.985 ----- ----- ----- 1.466 RESID 42 (K): ----- 0.688 ----- ----- ----- 1.315 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.498 ppm Count: 30 Average Difference: -0.198 +/- 0.465 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: 0.739 ppm Count: 26 Average Difference: -0.379 +/- 0.646 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 6 (L): HA 4.174 4.174 4.601 -0.427 RESID 6 (L): H 8.323 8.323 7.569 0.754 RESID 7 (Q): H 8.555 8.555 8.850 -0.295 RESID 8 (K): HA 4.180 4.180 4.277 -0.097 RESID 8 (K): H 8.130 8.130 8.662 -0.532 RESID 9 (Y): HA 4.071 4.071 4.337 -0.266 RESID 9 (Y): H 8.004 8.004 8.766 -0.762 RESID 10 (Y): HA 4.401 4.401 4.416 -0.015 RESID 10 (Y): H 7.862 7.862 7.689 0.173 RESID 11 (C): HA 4.312 4.312 4.103 0.209 RESID 11 (C): H 8.217 8.217 7.914 0.303 RESID 18 (C): HA 5.704 5.704 4.104 1.600 RESID 18 (C): H 8.704 8.704 7.872 0.832 RESID 19 (H): HA 4.928 4.928 4.305 0.623 RESID 19 (H): H 9.728 9.728 8.133 1.595 RESID 20 (P): HA 4.442 4.442 4.593 -0.151 RESID 21 (V): HA 3.319 3.319 3.705 -0.386 RESID 21 (V): H 8.753 8.753 8.593 0.160 RESID 22 (F): HA 4.915 4.915 4.946 -0.031 RESID 22 (F): H 9.353 9.353 8.229 1.124 RESID 23 (C): HA 5.025 5.025 4.404 0.621 RESID 23 (C): H 8.997 8.997 7.721 1.276 RESID 24 (P): HA 4.324 4.324 4.027 0.297 RESID 25 (R): HA 4.043 4.043 3.208 0.835 RESID 25 (R): H 8.414 8.414 7.799 0.615 RESID 26 (R): HA 3.870 3.870 3.967 -0.097 RESID 26 (R): H 8.633 8.633 8.616 0.017 RESID 27 (Y): HA 4.619 4.619 4.311 0.308 RESID 27 (Y): H 8.402 8.402 7.226 1.176 RESID 28 (K): HA 4.612 4.612 4.270 0.342 RESID 28 (K): H 8.688 8.688 8.038 0.650 RESID 29 (Q): HA 4.868 4.868 3.903 0.965 RESID 29 (Q): H 9.094 9.094 8.194 0.900 RESID 30 (I): HA 4.746 4.746 4.289 0.457 RESID 30 (I): H 8.899 8.899 8.286 0.613 RESID 31 (G): H 7.660 7.660 7.513 0.147 RESID 32 (T): HA 4.985 4.985 4.511 0.474 RESID 32 (T): H 8.846 8.846 8.025 0.821 RESID 33 (C): HA 4.892 4.892 4.930 -0.038 RESID 33 (C): H 7.634 7.634 8.322 -0.688 RESID 36 (P): HA 4.273 4.273 4.479 -0.206 RESID 37 (G): H 8.475 8.475 8.257 0.218 RESID 38 (T): HA 4.425 4.425 4.671 -0.246 RESID 38 (T): H 7.704 7.704 7.937 -0.233 RESID 39 (K): HA 4.560 4.560 4.890 -0.330 RESID 39 (K): H 8.647 8.647 8.068 0.579 RESID 40 (C): HA 5.122 5.122 4.508 0.614 RESID 40 (C): H 8.233 8.233 8.147 0.086 RESID 41 (C): HA 5.549 5.549 4.616 0.933 RESID 41 (C): H 9.626 9.626 8.129 1.497 RESID 42 (K): HA 4.704 4.704 4.125 0.579 RESID 42 (K): H 9.852 9.852 8.673 1.179 N HA C CA CB H RESID 7 (Q): ----- ----- ----- ----- ----- -0.295 RESID 8 (K): ----- -0.097 ----- ----- ----- -0.532 RESID 9 (Y): ----- -0.266 ----- ----- ----- -0.762 RESID 10 (Y): ----- -0.015 ----- ----- ----- 0.173 RESID 11 (C): ----- 0.209 ----- ----- ----- 0.303 RESID 18 (C): ----- 1.600 ----- ----- ----- 0.832 RESID 19 (H): ----- 0.623 ----- ----- ----- 1.595 RESID 20 (P): ----- -0.151 ----- ----- ----- ----- RESID 21 (V): ----- -0.386 ----- ----- ----- 0.160 RESID 22 (F): ----- -0.031 ----- ----- ----- 1.124 RESID 23 (C): ----- 0.621 ----- ----- ----- 1.276 RESID 24 (P): ----- 0.297 ----- ----- ----- ----- RESID 25 (R): ----- 0.835 ----- ----- ----- 0.615 RESID 26 (R): ----- -0.097 ----- ----- ----- 0.017 RESID 27 (Y): ----- 0.308 ----- ----- ----- 1.176 RESID 28 (K): ----- 0.342 ----- ----- ----- 0.650 RESID 29 (Q): ----- 0.965 ----- ----- ----- 0.900 RESID 30 (I): ----- 0.457 ----- ----- ----- 0.613 RESID 31 (G): ----- ----- ----- ----- ----- 0.147 RESID 32 (T): ----- 0.474 ----- ----- ----- 0.821 RESID 33 (C): ----- -0.038 ----- ----- ----- -0.688 RESID 36 (P): ----- -0.206 ----- ----- ----- ----- RESID 37 (G): ----- ----- ----- ----- ----- 0.218 RESID 38 (T): ----- -0.246 ----- ----- ----- -0.233 RESID 39 (K): ----- -0.330 ----- ----- ----- 0.579 RESID 40 (C): ----- 0.614 ----- ----- ----- 0.086 RESID 41 (C): ----- 0.933 ----- ----- ----- 1.497 RESID 42 (K): ----- 0.579 ----- ----- ----- 1.179 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.529 ppm Count: 30 Average Difference: -0.256 +/- 0.471 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: 0.795 ppm Count: 26 Average Difference: -0.469 +/- 0.654 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 6 (L): HA 4.174 4.174 4.189 -0.015 RESID 6 (L): H 8.323 8.323 8.427 -0.104 RESID 7 (Q): H 8.555 8.555 8.930 -0.375 RESID 8 (K): HA 4.180 4.180 4.536 -0.356 RESID 8 (K): H 8.130 8.130 8.384 -0.254 RESID 9 (Y): HA 4.071 4.071 4.599 -0.528 RESID 9 (Y): H 8.004 8.004 8.922 -0.918 RESID 10 (Y): HA 4.401 4.401 4.395 0.006 RESID 10 (Y): H 7.862 7.862 7.525 0.337 RESID 11 (C): HA 4.312 4.312 4.198 0.114 RESID 11 (C): H 8.217 8.217 7.976 0.241 RESID 18 (C): HA 5.704 5.704 4.123 1.581 RESID 18 (C): H 8.704 8.704 8.718 -0.014 RESID 19 (H): HA 4.928 4.928 4.392 0.536 RESID 19 (H): H 9.728 9.728 8.282 1.446 RESID 20 (P): HA 4.442 4.442 4.619 -0.177 RESID 21 (V): HA 3.319 3.319 3.755 -0.436 RESID 21 (V): H 8.753 8.753 8.642 0.111 RESID 22 (F): HA 4.915 4.915 4.763 0.152 RESID 22 (F): H 9.353 9.353 8.143 1.210 RESID 23 (C): HA 5.025 5.025 4.609 0.416 RESID 23 (C): H 8.997 8.997 7.967 1.030 RESID 24 (P): HA 4.324 4.324 4.004 0.320 RESID 25 (R): HA 4.043 4.043 3.239 0.804 RESID 25 (R): H 8.414 8.414 7.681 0.733 RESID 26 (R): HA 3.870 3.870 4.047 -0.177 RESID 26 (R): H 8.633 8.633 8.238 0.395 RESID 27 (Y): HA 4.619 4.619 4.397 0.222 RESID 27 (Y): H 8.402 8.402 7.153 1.249 RESID 28 (K): HA 4.612 4.612 4.286 0.326 RESID 28 (K): H 8.688 8.688 8.056 0.632 RESID 29 (Q): HA 4.868 4.868 3.807 1.061 RESID 29 (Q): H 9.094 9.094 8.590 0.504 RESID 30 (I): HA 4.746 4.746 4.265 0.481 RESID 30 (I): H 8.899 8.899 8.351 0.548 RESID 31 (G): H 7.660 7.660 7.566 0.094 RESID 32 (T): HA 4.985 4.985 4.506 0.479 RESID 32 (T): H 8.846 8.846 8.171 0.675 RESID 33 (C): HA 4.892 4.892 5.175 -0.283 RESID 33 (C): H 7.634 7.634 8.211 -0.577 RESID 36 (P): HA 4.273 4.273 4.411 -0.138 RESID 37 (G): H 8.475 8.475 8.337 0.138 RESID 38 (T): HA 4.425 4.425 4.707 -0.282 RESID 38 (T): H 7.704 7.704 7.762 -0.058 RESID 39 (K): HA 4.560 4.560 4.761 -0.201 RESID 39 (K): H 8.647 8.647 8.399 0.248 RESID 40 (C): HA 5.122 5.122 4.546 0.576 RESID 40 (C): H 8.233 8.233 8.222 0.011 RESID 41 (C): HA 5.549 5.549 4.955 0.594 RESID 41 (C): H 9.626 9.626 8.176 1.450 RESID 42 (K): HA 4.704 4.704 4.447 0.257 RESID 42 (K): H 9.852 9.852 8.514 1.338 N HA C CA CB H RESID 7 (Q): ----- ----- ----- ----- ----- -0.375 RESID 8 (K): ----- -0.356 ----- ----- ----- -0.254 RESID 9 (Y): ----- -0.528 ----- ----- ----- -0.918 RESID 10 (Y): ----- 0.006 ----- ----- ----- 0.337 RESID 11 (C): ----- 0.114 ----- ----- ----- 0.241 RESID 18 (C): ----- 1.581 ----- ----- ----- -0.014 RESID 19 (H): ----- 0.536 ----- ----- ----- 1.446 RESID 20 (P): ----- -0.177 ----- ----- ----- ----- RESID 21 (V): ----- -0.436 ----- ----- ----- 0.111 RESID 22 (F): ----- 0.152 ----- ----- ----- 1.210 RESID 23 (C): ----- 0.416 ----- ----- ----- 1.030 RESID 24 (P): ----- 0.320 ----- ----- ----- ----- RESID 25 (R): ----- 0.804 ----- ----- ----- 0.733 RESID 26 (R): ----- -0.177 ----- ----- ----- 0.395 RESID 27 (Y): ----- 0.222 ----- ----- ----- 1.249 RESID 28 (K): ----- 0.326 ----- ----- ----- 0.632 RESID 29 (Q): ----- 1.061 ----- ----- ----- 0.504 RESID 30 (I): ----- 0.481 ----- ----- ----- 0.548 RESID 31 (G): ----- ----- ----- ----- ----- 0.094 RESID 32 (T): ----- 0.479 ----- ----- ----- 0.675 RESID 33 (C): ----- -0.283 ----- ----- ----- -0.577 RESID 36 (P): ----- -0.138 ----- ----- ----- ----- RESID 37 (G): ----- ----- ----- ----- ----- 0.138 RESID 38 (T): ----- -0.282 ----- ----- ----- -0.058 RESID 39 (K): ----- -0.201 ----- ----- ----- 0.248 RESID 40 (C): ----- 0.576 ----- ----- ----- 0.011 RESID 41 (C): ----- 0.594 ----- ----- ----- 1.450 RESID 42 (K): ----- 0.257 ----- ----- ----- 1.338 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.507 ppm Count: 30 Average Difference: -0.224 +/- 0.463 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: 0.730 ppm Count: 26 Average Difference: -0.388 +/- 0.630 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 6 (L): HA 4.174 4.174 4.512 -0.338 RESID 6 (L): H 8.323 8.323 7.734 0.589 RESID 7 (Q): H 8.555 8.555 8.919 -0.364 RESID 8 (K): HA 4.180 4.180 4.224 -0.044 RESID 8 (K): H 8.130 8.130 8.345 -0.215 RESID 9 (Y): HA 4.071 4.071 4.242 -0.171 RESID 9 (Y): H 8.004 8.004 8.959 -0.955 RESID 10 (Y): HA 4.401 4.401 4.378 0.023 RESID 10 (Y): H 7.862 7.862 7.515 0.347 RESID 11 (C): HA 4.312 4.312 4.133 0.179 RESID 11 (C): H 8.217 8.217 8.070 0.147 RESID 18 (C): HA 5.704 5.704 4.478 1.226 RESID 18 (C): H 8.704 8.704 7.527 1.177 RESID 19 (H): HA 4.928 4.928 4.437 0.491 RESID 19 (H): H 9.728 9.728 8.304 1.424 RESID 20 (P): HA 4.442 4.442 4.672 -0.230 RESID 21 (V): HA 3.319 3.319 3.719 -0.400 RESID 21 (V): H 8.753 8.753 8.480 0.273 RESID 22 (F): HA 4.915 4.915 4.870 0.045 RESID 22 (F): H 9.353 9.353 8.297 1.056 RESID 23 (C): HA 5.025 5.025 4.198 0.827 RESID 23 (C): H 8.997 8.997 7.637 1.360 RESID 24 (P): HA 4.324 4.324 4.064 0.260 RESID 25 (R): HA 4.043 4.043 3.249 0.794 RESID 25 (R): H 8.414 8.414 7.753 0.661 RESID 26 (R): HA 3.870 3.870 4.062 -0.192 RESID 26 (R): H 8.633 8.633 8.152 0.481 RESID 27 (Y): HA 4.619 4.619 4.261 0.358 RESID 27 (Y): H 8.402 8.402 7.350 1.052 RESID 28 (K): HA 4.612 4.612 4.271 0.341 RESID 28 (K): H 8.688 8.688 7.728 0.960 RESID 29 (Q): HA 4.868 4.868 4.206 0.662 RESID 29 (Q): H 9.094 9.094 8.560 0.534 RESID 30 (I): HA 4.746 4.746 4.405 0.341 RESID 30 (I): H 8.899 8.899 8.417 0.482 RESID 31 (G): H 7.660 7.660 7.432 0.228 RESID 32 (T): HA 4.985 4.985 4.431 0.554 RESID 32 (T): H 8.846 8.846 8.347 0.499 RESID 33 (C): HA 4.892 4.892 4.797 0.095 RESID 33 (C): H 7.634 7.634 8.430 -0.796 RESID 36 (P): HA 4.273 4.273 4.383 -0.110 RESID 37 (G): H 8.475 8.475 8.258 0.217 RESID 38 (T): HA 4.425 4.425 4.586 -0.161 RESID 38 (T): H 7.704 7.704 7.883 -0.179 RESID 39 (K): HA 4.560 4.560 4.844 -0.284 RESID 39 (K): H 8.647 8.647 8.110 0.537 RESID 40 (C): HA 5.122 5.122 4.622 0.500 RESID 40 (C): H 8.233 8.233 7.993 0.240 RESID 41 (C): HA 5.549 5.549 5.109 0.440 RESID 41 (C): H 9.626 9.626 7.887 1.739 RESID 42 (K): HA 4.704 4.704 4.072 0.632 RESID 42 (K): H 9.852 9.852 8.353 1.499 N HA C CA CB H RESID 7 (Q): ----- ----- ----- ----- ----- -0.364 RESID 8 (K): ----- -0.044 ----- ----- ----- -0.215 RESID 9 (Y): ----- -0.171 ----- ----- ----- -0.955 RESID 10 (Y): ----- 0.023 ----- ----- ----- 0.347 RESID 11 (C): ----- 0.179 ----- ----- ----- 0.147 RESID 18 (C): ----- 1.226 ----- ----- ----- 1.177 RESID 19 (H): ----- 0.491 ----- ----- ----- 1.424 RESID 20 (P): ----- -0.230 ----- ----- ----- ----- RESID 21 (V): ----- -0.400 ----- ----- ----- 0.273 RESID 22 (F): ----- 0.045 ----- ----- ----- 1.056 RESID 23 (C): ----- 0.827 ----- ----- ----- 1.360 RESID 24 (P): ----- 0.260 ----- ----- ----- ----- RESID 25 (R): ----- 0.794 ----- ----- ----- 0.661 RESID 26 (R): ----- -0.192 ----- ----- ----- 0.481 RESID 27 (Y): ----- 0.358 ----- ----- ----- 1.052 RESID 28 (K): ----- 0.341 ----- ----- ----- 0.960 RESID 29 (Q): ----- 0.662 ----- ----- ----- 0.534 RESID 30 (I): ----- 0.341 ----- ----- ----- 0.482 RESID 31 (G): ----- ----- ----- ----- ----- 0.228 RESID 32 (T): ----- 0.554 ----- ----- ----- 0.499 RESID 33 (C): ----- 0.095 ----- ----- ----- -0.796 RESID 36 (P): ----- -0.110 ----- ----- ----- ----- RESID 37 (G): ----- ----- ----- ----- ----- 0.217 RESID 38 (T): ----- -0.161 ----- ----- ----- -0.179 RESID 39 (K): ----- -0.284 ----- ----- ----- 0.537 RESID 40 (C): ----- 0.500 ----- ----- ----- 0.240 RESID 41 (C): ----- 0.440 ----- ----- ----- 1.739 RESID 42 (K): ----- 0.632 ----- ----- ----- 1.499 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 30 Average Difference: -0.226 +/- 0.392 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: 0.829 ppm Count: 26 Average Difference: -0.500 +/- 0.675 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 6 (L): HA 4.174 4.174 4.015 0.159 RESID 6 (L): H 8.323 8.323 8.546 -0.223 RESID 7 (Q): H 8.555 8.555 8.618 -0.063 RESID 8 (K): HA 4.180 4.180 4.401 -0.221 RESID 8 (K): H 8.130 8.130 8.666 -0.536 RESID 9 (Y): HA 4.071 4.071 4.411 -0.340 RESID 9 (Y): H 8.004 8.004 8.798 -0.794 RESID 10 (Y): HA 4.401 4.401 4.398 0.003 RESID 10 (Y): H 7.862 7.862 7.642 0.220 RESID 11 (C): HA 4.312 4.312 4.169 0.143 RESID 11 (C): H 8.217 8.217 8.390 -0.173 RESID 18 (C): HA 5.704 5.704 4.042 1.662 RESID 18 (C): H 8.704 8.704 8.384 0.320 RESID 19 (H): HA 4.928 4.928 4.718 0.210 RESID 19 (H): H 9.728 9.728 8.207 1.521 RESID 20 (P): HA 4.442 4.442 4.631 -0.189 RESID 21 (V): HA 3.319 3.319 3.753 -0.434 RESID 21 (V): H 8.753 8.753 8.636 0.117 RESID 22 (F): HA 4.915 4.915 4.929 -0.014 RESID 22 (F): H 9.353 9.353 8.188 1.165 RESID 23 (C): HA 5.025 5.025 4.445 0.580 RESID 23 (C): H 8.997 8.997 7.674 1.323 RESID 24 (P): HA 4.324 4.324 4.045 0.279 RESID 25 (R): HA 4.043 4.043 3.251 0.792 RESID 25 (R): H 8.414 8.414 7.791 0.623 RESID 26 (R): HA 3.870 3.870 4.051 -0.181 RESID 26 (R): H 8.633 8.633 8.155 0.478 RESID 27 (Y): HA 4.619 4.619 4.271 0.348 RESID 27 (Y): H 8.402 8.402 7.194 1.208 RESID 28 (K): HA 4.612 4.612 4.257 0.355 RESID 28 (K): H 8.688 8.688 8.000 0.688 RESID 29 (Q): HA 4.868 4.868 4.028 0.840 RESID 29 (Q): H 9.094 9.094 8.625 0.469 RESID 30 (I): HA 4.746 4.746 4.409 0.337 RESID 30 (I): H 8.899 8.899 8.644 0.255 RESID 31 (G): H 7.660 7.660 7.572 0.088 RESID 32 (T): HA 4.985 4.985 4.701 0.284 RESID 32 (T): H 8.846 8.846 8.089 0.757 RESID 33 (C): HA 4.892 4.892 4.973 -0.081 RESID 33 (C): H 7.634 7.634 8.800 -1.166 RESID 36 (P): HA 4.273 4.273 4.398 -0.125 RESID 37 (G): H 8.475 8.475 8.364 0.111 RESID 38 (T): HA 4.425 4.425 4.607 -0.182 RESID 38 (T): H 7.704 7.704 7.823 -0.119 RESID 39 (K): HA 4.560 4.560 4.627 -0.067 RESID 39 (K): H 8.647 8.647 8.147 0.500 RESID 40 (C): HA 5.122 5.122 4.577 0.545 RESID 40 (C): H 8.233 8.233 8.142 0.091 RESID 41 (C): HA 5.549 5.549 5.190 0.359 RESID 41 (C): H 9.626 9.626 7.868 1.758 RESID 42 (K): HA 4.704 4.704 4.079 0.625 RESID 42 (K): H 9.852 9.852 8.564 1.288 N HA C CA CB H RESID 7 (Q): ----- ----- ----- ----- ----- -0.063 RESID 8 (K): ----- -0.221 ----- ----- ----- -0.536 RESID 9 (Y): ----- -0.340 ----- ----- ----- -0.794 RESID 10 (Y): ----- 0.003 ----- ----- ----- 0.220 RESID 11 (C): ----- 0.143 ----- ----- ----- -0.173 RESID 18 (C): ----- 1.662 ----- ----- ----- 0.320 RESID 19 (H): ----- 0.210 ----- ----- ----- 1.521 RESID 20 (P): ----- -0.189 ----- ----- ----- ----- RESID 21 (V): ----- -0.434 ----- ----- ----- 0.117 RESID 22 (F): ----- -0.014 ----- ----- ----- 1.165 RESID 23 (C): ----- 0.580 ----- ----- ----- 1.323 RESID 24 (P): ----- 0.279 ----- ----- ----- ----- RESID 25 (R): ----- 0.792 ----- ----- ----- 0.623 RESID 26 (R): ----- -0.181 ----- ----- ----- 0.478 RESID 27 (Y): ----- 0.348 ----- ----- ----- 1.208 RESID 28 (K): ----- 0.355 ----- ----- ----- 0.688 RESID 29 (Q): ----- 0.840 ----- ----- ----- 0.469 RESID 30 (I): ----- 0.337 ----- ----- ----- 0.255 RESID 31 (G): ----- ----- ----- ----- ----- 0.088 RESID 32 (T): ----- 0.284 ----- ----- ----- 0.757 RESID 33 (C): ----- -0.081 ----- ----- ----- -1.166 RESID 36 (P): ----- -0.125 ----- ----- ----- ----- RESID 37 (G): ----- ----- ----- ----- ----- 0.111 RESID 38 (T): ----- -0.182 ----- ----- ----- -0.119 RESID 39 (K): ----- -0.067 ----- ----- ----- 0.500 RESID 40 (C): ----- 0.545 ----- ----- ----- 0.091 RESID 41 (C): ----- 0.359 ----- ----- ----- 1.758 RESID 42 (K): ----- 0.625 ----- ----- ----- 1.288 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.476 ppm Count: 30 Average Difference: -0.230 +/- 0.424 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: 0.794 ppm Count: 26 Average Difference: -0.381 +/- 0.711 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 6 (L): HA 4.174 4.174 4.490 -0.316 RESID 6 (L): H 8.323 8.323 7.806 0.517 RESID 7 (Q): H 8.555 8.555 8.803 -0.248 RESID 8 (K): HA 4.180 4.180 4.240 -0.060 RESID 8 (K): H 8.130 8.130 8.522 -0.392 RESID 9 (Y): HA 4.071 4.071 4.276 -0.205 RESID 9 (Y): H 8.004 8.004 8.791 -0.787 RESID 10 (Y): HA 4.401 4.401 4.438 -0.037 RESID 10 (Y): H 7.862 7.862 7.624 0.238 RESID 11 (C): HA 4.312 4.312 4.059 0.253 RESID 11 (C): H 8.217 8.217 7.952 0.265 RESID 18 (C): HA 5.704 5.704 4.126 1.578 RESID 18 (C): H 8.704 8.704 8.771 -0.067 RESID 19 (H): HA 4.928 4.928 4.438 0.490 RESID 19 (H): H 9.728 9.728 8.278 1.450 RESID 20 (P): HA 4.442 4.442 4.623 -0.181 RESID 21 (V): HA 3.319 3.319 3.744 -0.425 RESID 21 (V): H 8.753 8.753 8.562 0.191 RESID 22 (F): HA 4.915 4.915 4.785 0.130 RESID 22 (F): H 9.353 9.353 8.153 1.200 RESID 23 (C): HA 5.025 5.025 4.585 0.440 RESID 23 (C): H 8.997 8.997 8.018 0.978 RESID 24 (P): HA 4.324 4.324 4.069 0.255 RESID 25 (R): HA 4.043 4.043 3.252 0.791 RESID 25 (R): H 8.414 8.414 7.484 0.930 RESID 26 (R): HA 3.870 3.870 4.007 -0.137 RESID 26 (R): H 8.633 8.633 8.423 0.210 RESID 27 (Y): HA 4.619 4.619 4.295 0.324 RESID 27 (Y): H 8.402 8.402 7.300 1.102 RESID 28 (K): HA 4.612 4.612 4.308 0.304 RESID 28 (K): H 8.688 8.688 8.081 0.607 RESID 29 (Q): HA 4.868 4.868 3.808 1.060 RESID 29 (Q): H 9.094 9.094 8.507 0.587 RESID 30 (I): HA 4.746 4.746 4.322 0.424 RESID 30 (I): H 8.899 8.899 8.536 0.363 RESID 31 (G): H 7.660 7.660 7.355 0.305 RESID 32 (T): HA 4.985 4.985 4.343 0.642 RESID 32 (T): H 8.846 8.846 7.925 0.921 RESID 33 (C): HA 4.892 4.892 5.192 -0.300 RESID 33 (C): H 7.634 7.634 8.104 -0.470 RESID 36 (P): HA 4.273 4.273 4.405 -0.132 RESID 37 (G): H 8.475 8.475 8.327 0.148 RESID 38 (T): HA 4.425 4.425 4.813 -0.388 RESID 38 (T): H 7.704 7.704 7.686 0.018 RESID 39 (K): HA 4.560 4.560 4.849 -0.289 RESID 39 (K): H 8.647 8.647 8.413 0.234 RESID 40 (C): HA 5.122 5.122 4.508 0.614 RESID 40 (C): H 8.233 8.233 8.208 0.025 RESID 41 (C): HA 5.549 5.549 4.579 0.970 RESID 41 (C): H 9.626 9.626 8.148 1.478 RESID 42 (K): HA 4.704 4.704 4.145 0.559 RESID 42 (K): H 9.852 9.852 8.524 1.328 N HA C CA CB H RESID 7 (Q): ----- ----- ----- ----- ----- -0.248 RESID 8 (K): ----- -0.060 ----- ----- ----- -0.392 RESID 9 (Y): ----- -0.205 ----- ----- ----- -0.787 RESID 10 (Y): ----- -0.037 ----- ----- ----- 0.238 RESID 11 (C): ----- 0.253 ----- ----- ----- 0.265 RESID 18 (C): ----- 1.578 ----- ----- ----- -0.067 RESID 19 (H): ----- 0.490 ----- ----- ----- 1.450 RESID 20 (P): ----- -0.181 ----- ----- ----- ----- RESID 21 (V): ----- -0.425 ----- ----- ----- 0.191 RESID 22 (F): ----- 0.130 ----- ----- ----- 1.200 RESID 23 (C): ----- 0.440 ----- ----- ----- 0.978 RESID 24 (P): ----- 0.255 ----- ----- ----- ----- RESID 25 (R): ----- 0.791 ----- ----- ----- 0.930 RESID 26 (R): ----- -0.137 ----- ----- ----- 0.210 RESID 27 (Y): ----- 0.324 ----- ----- ----- 1.102 RESID 28 (K): ----- 0.304 ----- ----- ----- 0.607 RESID 29 (Q): ----- 1.060 ----- ----- ----- 0.587 RESID 30 (I): ----- 0.424 ----- ----- ----- 0.363 RESID 31 (G): ----- ----- ----- ----- ----- 0.305 RESID 32 (T): ----- 0.642 ----- ----- ----- 0.921 RESID 33 (C): ----- -0.300 ----- ----- ----- -0.470 RESID 36 (P): ----- -0.132 ----- ----- ----- ----- RESID 37 (G): ----- ----- ----- ----- ----- 0.148 RESID 38 (T): ----- -0.388 ----- ----- ----- 0.018 RESID 39 (K): ----- -0.289 ----- ----- ----- 0.234 RESID 40 (C): ----- 0.614 ----- ----- ----- 0.025 RESID 41 (C): ----- 0.970 ----- ----- ----- 1.478 RESID 42 (K): ----- 0.559 ----- ----- ----- 1.328 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.521 ppm Count: 30 Average Difference: -0.237 +/- 0.472 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: 0.732 ppm Count: 26 Average Difference: -0.428 +/- 0.605 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 6 (L): HA 4.174 4.174 3.928 0.246 RESID 6 (L): H 8.323 8.323 7.536 0.787 RESID 7 (Q): H 8.555 8.555 8.659 -0.104 RESID 8 (K): HA 4.180 4.180 4.411 -0.231 RESID 8 (K): H 8.130 8.130 8.261 -0.131 RESID 9 (Y): HA 4.071 4.071 4.320 -0.249 RESID 9 (Y): H 8.004 8.004 8.995 -0.991 RESID 10 (Y): HA 4.401 4.401 4.394 0.007 RESID 10 (Y): H 7.862 7.862 7.395 0.467 RESID 11 (C): HA 4.312 4.312 4.123 0.189 RESID 11 (C): H 8.217 8.217 8.061 0.156 RESID 18 (C): HA 5.704 5.704 4.157 1.547 RESID 18 (C): H 8.704 8.704 8.548 0.156 RESID 19 (H): HA 4.928 4.928 4.565 0.363 RESID 19 (H): H 9.728 9.728 8.277 1.451 RESID 20 (P): HA 4.442 4.442 4.659 -0.217 RESID 21 (V): HA 3.319 3.319 3.720 -0.401 RESID 21 (V): H 8.753 8.753 8.601 0.152 RESID 22 (F): HA 4.915 4.915 5.015 -0.100 RESID 22 (F): H 9.353 9.353 8.352 1.001 RESID 23 (C): HA 5.025 5.025 4.310 0.715 RESID 23 (C): H 8.997 8.997 7.785 1.212 RESID 24 (P): HA 4.324 4.324 4.043 0.281 RESID 25 (R): HA 4.043 4.043 3.258 0.785 RESID 25 (R): H 8.414 8.414 7.752 0.662 RESID 26 (R): HA 3.870 3.870 4.003 -0.133 RESID 26 (R): H 8.633 8.633 8.416 0.217 RESID 27 (Y): HA 4.619 4.619 4.317 0.302 RESID 27 (Y): H 8.402 8.402 7.389 1.013 RESID 28 (K): HA 4.612 4.612 4.371 0.241 RESID 28 (K): H 8.688 8.688 7.810 0.878 RESID 29 (Q): HA 4.868 4.868 4.018 0.850 RESID 29 (Q): H 9.094 9.094 8.558 0.536 RESID 30 (I): HA 4.746 4.746 4.522 0.224 RESID 30 (I): H 8.899 8.899 8.563 0.336 RESID 31 (G): H 7.660 7.660 7.429 0.231 RESID 32 (T): HA 4.985 4.985 4.630 0.355 RESID 32 (T): H 8.846 8.846 7.993 0.853 RESID 33 (C): HA 4.892 4.892 5.130 -0.238 RESID 33 (C): H 7.634 7.634 8.674 -1.040 RESID 36 (P): HA 4.273 4.273 4.599 -0.326 RESID 37 (G): H 8.475 8.475 8.170 0.305 RESID 38 (T): HA 4.425 4.425 4.755 -0.330 RESID 38 (T): H 7.704 7.704 7.700 0.004 RESID 39 (K): HA 4.560 4.560 4.819 -0.259 RESID 39 (K): H 8.647 8.647 8.263 0.384 RESID 40 (C): HA 5.122 5.122 4.597 0.525 RESID 40 (C): H 8.233 8.233 8.260 -0.027 RESID 41 (C): HA 5.549 5.549 5.070 0.479 RESID 41 (C): H 9.626 9.626 7.848 1.778 RESID 42 (K): HA 4.704 4.704 4.178 0.525 RESID 42 (K): H 9.852 9.852 8.457 1.395 N HA C CA CB H RESID 7 (Q): ----- ----- ----- ----- ----- -0.104 RESID 8 (K): ----- -0.231 ----- ----- ----- -0.131 RESID 9 (Y): ----- -0.249 ----- ----- ----- -0.991 RESID 10 (Y): ----- 0.007 ----- ----- ----- 0.467 RESID 11 (C): ----- 0.189 ----- ----- ----- 0.156 RESID 18 (C): ----- 1.547 ----- ----- ----- 0.156 RESID 19 (H): ----- 0.363 ----- ----- ----- 1.451 RESID 20 (P): ----- -0.217 ----- ----- ----- ----- RESID 21 (V): ----- -0.401 ----- ----- ----- 0.152 RESID 22 (F): ----- -0.100 ----- ----- ----- 1.001 RESID 23 (C): ----- 0.715 ----- ----- ----- 1.212 RESID 24 (P): ----- 0.281 ----- ----- ----- ----- RESID 25 (R): ----- 0.785 ----- ----- ----- 0.662 RESID 26 (R): ----- -0.133 ----- ----- ----- 0.217 RESID 27 (Y): ----- 0.302 ----- ----- ----- 1.013 RESID 28 (K): ----- 0.241 ----- ----- ----- 0.878 RESID 29 (Q): ----- 0.850 ----- ----- ----- 0.536 RESID 30 (I): ----- 0.224 ----- ----- ----- 0.336 RESID 31 (G): ----- ----- ----- ----- ----- 0.231 RESID 32 (T): ----- 0.355 ----- ----- ----- 0.853 RESID 33 (C): ----- -0.238 ----- ----- ----- -1.040 RESID 36 (P): ----- -0.326 ----- ----- ----- ----- RESID 37 (G): ----- ----- ----- ----- ----- 0.305 RESID 38 (T): ----- -0.330 ----- ----- ----- 0.004 RESID 39 (K): ----- -0.259 ----- ----- ----- 0.384 RESID 40 (C): ----- 0.525 ----- ----- ----- -0.027 RESID 41 (C): ----- 0.479 ----- ----- ----- 1.778 RESID 42 (K): ----- 0.525 ----- ----- ----- 1.395 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.478 ppm Count: 30 Average Difference: -0.188 +/- 0.447 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: 0.794 ppm Count: 26 Average Difference: -0.449 +/- 0.668 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 6 (L): HA 4.174 4.174 3.910 0.264 RESID 6 (L): H 8.323 8.323 8.492 -0.169 RESID 7 (Q): H 8.555 8.555 9.016 -0.461 RESID 8 (K): HA 4.180 4.180 4.438 -0.258 RESID 8 (K): H 8.130 8.130 8.481 -0.351 RESID 9 (Y): HA 4.071 4.071 4.261 -0.190 RESID 9 (Y): H 8.004 8.004 9.019 -1.015 RESID 10 (Y): HA 4.401 4.401 4.419 -0.018 RESID 10 (Y): H 7.862 7.862 7.576 0.286 RESID 11 (C): HA 4.312 4.312 4.202 0.110 RESID 11 (C): H 8.217 8.217 8.030 0.187 RESID 18 (C): HA 5.704 5.704 4.543 1.161 RESID 18 (C): H 8.704 8.704 7.455 1.249 RESID 19 (H): HA 4.928 4.928 4.468 0.460 RESID 19 (H): H 9.728 9.728 8.395 1.333 RESID 20 (P): HA 4.442 4.442 4.625 -0.183 RESID 21 (V): HA 3.319 3.319 3.747 -0.428 RESID 21 (V): H 8.753 8.753 8.624 0.129 RESID 22 (F): HA 4.915 4.915 4.878 0.037 RESID 22 (F): H 9.353 9.353 8.320 1.033 RESID 23 (C): HA 5.025 5.025 4.219 0.806 RESID 23 (C): H 8.997 8.997 7.566 1.431 RESID 24 (P): HA 4.324 4.324 4.123 0.201 RESID 25 (R): HA 4.043 4.043 3.236 0.807 RESID 25 (R): H 8.414 8.414 7.695 0.719 RESID 26 (R): HA 3.870 3.870 4.004 -0.134 RESID 26 (R): H 8.633 8.633 8.421 0.212 RESID 27 (Y): HA 4.619 4.619 4.330 0.289 RESID 27 (Y): H 8.402 8.402 7.227 1.175 RESID 28 (K): HA 4.612 4.612 4.455 0.157 RESID 28 (K): H 8.688 8.688 7.953 0.735 RESID 29 (Q): HA 4.868 4.868 3.871 0.997 RESID 29 (Q): H 9.094 9.094 8.741 0.353 RESID 30 (I): HA 4.746 4.746 4.369 0.377 RESID 30 (I): H 8.899 8.899 8.706 0.193 RESID 31 (G): H 7.660 7.660 7.520 0.140 RESID 32 (T): HA 4.985 4.985 4.609 0.376 RESID 32 (T): H 8.846 8.846 8.257 0.589 RESID 33 (C): HA 4.892 4.892 5.023 -0.131 RESID 33 (C): H 7.634 7.634 8.274 -0.640 RESID 36 (P): HA 4.273 4.273 4.406 -0.133 RESID 37 (G): H 8.475 8.475 8.316 0.159 RESID 38 (T): HA 4.425 4.425 4.727 -0.302 RESID 38 (T): H 7.704 7.704 7.810 -0.106 RESID 39 (K): HA 4.560 4.560 4.900 -0.340 RESID 39 (K): H 8.647 8.647 8.426 0.221 RESID 40 (C): HA 5.122 5.122 4.723 0.399 RESID 40 (C): H 8.233 8.233 8.138 0.095 RESID 41 (C): HA 5.549 5.549 5.231 0.318 RESID 41 (C): H 9.626 9.626 7.775 1.851 RESID 42 (K): HA 4.704 4.704 3.951 0.753 RESID 42 (K): H 9.852 9.852 8.135 1.717 N HA C CA CB H RESID 7 (Q): ----- ----- ----- ----- ----- -0.461 RESID 8 (K): ----- -0.258 ----- ----- ----- -0.351 RESID 9 (Y): ----- -0.190 ----- ----- ----- -1.015 RESID 10 (Y): ----- -0.018 ----- ----- ----- 0.286 RESID 11 (C): ----- 0.110 ----- ----- ----- 0.187 RESID 18 (C): ----- 1.161 ----- ----- ----- 1.249 RESID 19 (H): ----- 0.460 ----- ----- ----- 1.333 RESID 20 (P): ----- -0.183 ----- ----- ----- ----- RESID 21 (V): ----- -0.428 ----- ----- ----- 0.129 RESID 22 (F): ----- 0.037 ----- ----- ----- 1.033 RESID 23 (C): ----- 0.806 ----- ----- ----- 1.431 RESID 24 (P): ----- 0.201 ----- ----- ----- ----- RESID 25 (R): ----- 0.807 ----- ----- ----- 0.719 RESID 26 (R): ----- -0.134 ----- ----- ----- 0.212 RESID 27 (Y): ----- 0.289 ----- ----- ----- 1.175 RESID 28 (K): ----- 0.157 ----- ----- ----- 0.735 RESID 29 (Q): ----- 0.997 ----- ----- ----- 0.353 RESID 30 (I): ----- 0.377 ----- ----- ----- 0.193 RESID 31 (G): ----- ----- ----- ----- ----- 0.140 RESID 32 (T): ----- 0.376 ----- ----- ----- 0.589 RESID 33 (C): ----- -0.131 ----- ----- ----- -0.640 RESID 36 (P): ----- -0.133 ----- ----- ----- ----- RESID 37 (G): ----- ----- ----- ----- ----- 0.159 RESID 38 (T): ----- -0.302 ----- ----- ----- -0.106 RESID 39 (K): ----- -0.340 ----- ----- ----- 0.221 RESID 40 (C): ----- 0.399 ----- ----- ----- 0.095 RESID 41 (C): ----- 0.318 ----- ----- ----- 1.851 RESID 42 (K): ----- 0.753 ----- ----- ----- 1.717 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 30 Average Difference: -0.220 +/- 0.406 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: 0.829 ppm Count: 26 Average Difference: -0.426 +/- 0.726 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 6 (L): HA 4.174 4.174 4.514 -0.340 RESID 6 (L): H 8.323 8.323 7.660 0.663 RESID 7 (Q): H 8.555 8.555 8.854 -0.299 RESID 8 (K): HA 4.180 4.180 4.512 -0.332 RESID 8 (K): H 8.130 8.130 8.444 -0.314 RESID 9 (Y): HA 4.071 4.071 4.409 -0.338 RESID 9 (Y): H 8.004 8.004 8.958 -0.954 RESID 10 (Y): HA 4.401 4.401 4.431 -0.030 RESID 10 (Y): H 7.862 7.862 7.679 0.183 RESID 11 (C): HA 4.312 4.312 4.193 0.119 RESID 11 (C): H 8.217 8.217 8.152 0.065 RESID 18 (C): HA 5.704 5.704 4.530 1.174 RESID 18 (C): H 8.704 8.704 7.524 1.180 RESID 19 (H): HA 4.928 4.928 4.611 0.317 RESID 19 (H): H 9.728 9.728 8.295 1.433 RESID 20 (P): HA 4.442 4.442 4.631 -0.189 RESID 21 (V): HA 3.319 3.319 3.726 -0.407 RESID 21 (V): H 8.753 8.753 8.622 0.131 RESID 22 (F): HA 4.915 4.915 5.261 -0.346 RESID 22 (F): H 9.353 9.353 8.277 1.076 RESID 23 (C): HA 5.025 5.025 4.469 0.556 RESID 23 (C): H 8.997 8.997 7.881 1.116 RESID 24 (P): HA 4.324 4.324 4.079 0.245 RESID 25 (R): HA 4.043 4.043 3.303 0.740 RESID 25 (R): H 8.414 8.414 7.830 0.584 RESID 26 (R): HA 3.870 3.870 4.025 -0.155 RESID 26 (R): H 8.633 8.633 8.529 0.104 RESID 27 (Y): HA 4.619 4.619 4.333 0.285 RESID 27 (Y): H 8.402 8.402 7.135 1.267 RESID 28 (K): HA 4.612 4.612 4.334 0.278 RESID 28 (K): H 8.688 8.688 8.012 0.676 RESID 29 (Q): HA 4.868 4.868 4.272 0.596 RESID 29 (Q): H 9.094 9.094 8.678 0.416 RESID 30 (I): HA 4.746 4.746 4.559 0.187 RESID 30 (I): H 8.899 8.899 8.558 0.341 RESID 31 (G): H 7.660 7.660 7.621 0.039 RESID 32 (T): HA 4.985 4.985 4.528 0.457 RESID 32 (T): H 8.846 8.846 8.149 0.697 RESID 33 (C): HA 4.892 4.892 5.334 -0.442 RESID 33 (C): H 7.634 7.634 8.699 -1.065 RESID 36 (P): HA 4.273 4.273 4.524 -0.251 RESID 37 (G): H 8.475 8.475 8.567 -0.092 RESID 38 (T): HA 4.425 4.425 4.748 -0.323 RESID 38 (T): H 7.704 7.704 7.672 0.032 RESID 39 (K): HA 4.560 4.560 4.774 -0.214 RESID 39 (K): H 8.647 8.647 8.071 0.576 RESID 40 (C): HA 5.122 5.122 4.704 0.418 RESID 40 (C): H 8.233 8.233 8.107 0.126 RESID 41 (C): HA 5.549 5.549 5.263 0.286 RESID 41 (C): H 9.626 9.626 8.132 1.494 RESID 42 (K): HA 4.704 4.704 3.987 0.717 RESID 42 (K): H 9.852 9.852 8.659 1.193 N HA C CA CB H RESID 7 (Q): ----- ----- ----- ----- ----- -0.299 RESID 8 (K): ----- -0.332 ----- ----- ----- -0.314 RESID 9 (Y): ----- -0.338 ----- ----- ----- -0.954 RESID 10 (Y): ----- -0.030 ----- ----- ----- 0.183 RESID 11 (C): ----- 0.119 ----- ----- ----- 0.065 RESID 18 (C): ----- 1.174 ----- ----- ----- 1.180 RESID 19 (H): ----- 0.317 ----- ----- ----- 1.433 RESID 20 (P): ----- -0.189 ----- ----- ----- ----- RESID 21 (V): ----- -0.407 ----- ----- ----- 0.131 RESID 22 (F): ----- -0.346 ----- ----- ----- 1.076 RESID 23 (C): ----- 0.556 ----- ----- ----- 1.116 RESID 24 (P): ----- 0.245 ----- ----- ----- ----- RESID 25 (R): ----- 0.740 ----- ----- ----- 0.584 RESID 26 (R): ----- -0.155 ----- ----- ----- 0.104 RESID 27 (Y): ----- 0.285 ----- ----- ----- 1.267 RESID 28 (K): ----- 0.278 ----- ----- ----- 0.676 RESID 29 (Q): ----- 0.596 ----- ----- ----- 0.416 RESID 30 (I): ----- 0.187 ----- ----- ----- 0.341 RESID 31 (G): ----- ----- ----- ----- ----- 0.039 RESID 32 (T): ----- 0.457 ----- ----- ----- 0.697 RESID 33 (C): ----- -0.442 ----- ----- ----- -1.065 RESID 36 (P): ----- -0.251 ----- ----- ----- ----- RESID 37 (G): ----- ----- ----- ----- ----- -0.092 RESID 38 (T): ----- -0.323 ----- ----- ----- 0.032 RESID 39 (K): ----- -0.214 ----- ----- ----- 0.576 RESID 40 (C): ----- 0.418 ----- ----- ----- 0.126 RESID 41 (C): ----- 0.286 ----- ----- ----- 1.494 RESID 42 (K): ----- 0.717 ----- ----- ----- 1.193 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 30 Average Difference: -0.115 +/- 0.423 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: 0.779 ppm Count: 26 Average Difference: -0.410 +/- 0.675 ppm