For BMRB entry 18418: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.595 4.595 5.282 -0.687 RESID 2 (W): H 8.575 8.575 8.001 0.574 RESID 3 (G): H 8.113 8.113 8.067 0.046 RESID 4 (S): HA 4.803 4.803 4.041 0.762 RESID 4 (S): H 8.490 8.490 8.225 0.265 RESID 5 (F): HA 4.284 4.284 4.620 -0.336 RESID 5 (F): H 8.067 8.067 7.252 0.815 RESID 6 (F): HA 4.183 4.183 4.336 -0.153 RESID 6 (F): H 8.306 8.306 7.534 0.772 RESID 7 (K): HA 4.028 4.028 4.000 0.028 RESID 7 (K): H 8.100 8.100 8.756 -0.656 RESID 8 (K): HA 4.159 4.159 4.077 0.082 RESID 8 (K): H 7.734 7.734 7.835 -0.101 RESID 9 (A): HA 3.970 3.970 4.414 -0.444 RESID 9 (A): H 8.328 8.328 8.260 0.068 RESID 10 (A): HA 3.988 3.988 4.131 -0.143 RESID 10 (A): H 8.295 8.295 7.745 0.550 RESID 11 (H): HA 4.415 4.415 4.296 0.119 RESID 11 (H): H 7.890 7.890 8.238 -0.348 RESID 12 (V): HA 3.848 3.848 4.024 -0.176 RESID 12 (V): H 8.154 8.154 7.538 0.616 RESID 13 (G): H 8.869 8.869 8.215 0.654 RESID 14 (K): HA 4.002 4.002 3.905 0.097 RESID 14 (K): H 8.321 8.321 8.093 0.228 RESID 15 (H): HA 4.413 4.413 4.245 0.168 RESID 15 (H): H 7.749 7.749 7.484 0.265 RESID 16 (V): HA 3.829 3.829 4.410 -0.581 RESID 16 (V): H 8.540 8.540 7.542 0.998 RESID 17 (G): H 8.711 8.711 7.932 0.779 RESID 18 (K): HA 4.065 4.065 4.017 0.048 RESID 18 (K): H 8.312 8.312 8.127 0.185 RESID 19 (A): HA 4.215 4.215 4.506 -0.291 RESID 19 (A): H 7.968 7.968 7.664 0.304 RESID 20 (A): HA 4.162 4.162 4.144 0.018 RESID 20 (A): H 8.562 8.562 7.638 0.924 RESID 21 (L): HA 4.175 4.175 4.146 0.029 RESID 21 (L): H 8.437 8.437 7.319 1.118 RESID 22 (T): HA 3.960 3.960 4.243 -0.283 RESID 22 (T): H 8.338 8.338 7.915 0.423 RESID 23 (H): HA 4.333 4.333 4.942 -0.609 RESID 23 (H): H 8.067 8.067 7.762 0.305 RESID 24 (Y): HA 4.306 4.306 4.488 -0.182 RESID 24 (Y): H 8.333 8.333 8.165 0.168 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.046 RESID 4 (S): ----- 0.762 ----- ----- ----- 0.265 RESID 5 (F): ----- -0.336 ----- ----- ----- 0.815 RESID 6 (F): ----- -0.153 ----- ----- ----- 0.772 RESID 7 (K): ----- 0.028 ----- ----- ----- -0.656 RESID 8 (K): ----- 0.082 ----- ----- ----- -0.101 RESID 9 (A): ----- -0.444 ----- ----- ----- 0.068 RESID 10 (A): ----- -0.143 ----- ----- ----- 0.550 RESID 11 (H): ----- 0.119 ----- ----- ----- -0.348 RESID 12 (V): ----- -0.176 ----- ----- ----- 0.616 RESID 13 (G): ----- ----- ----- ----- ----- 0.654 RESID 14 (K): ----- 0.097 ----- ----- ----- 0.228 RESID 15 (H): ----- 0.168 ----- ----- ----- 0.265 RESID 16 (V): ----- -0.581 ----- ----- ----- 0.998 RESID 17 (G): ----- ----- ----- ----- ----- 0.779 RESID 18 (K): ----- 0.048 ----- ----- ----- 0.185 RESID 19 (A): ----- -0.291 ----- ----- ----- 0.304 RESID 20 (A): ----- 0.018 ----- ----- ----- 0.924 RESID 21 (L): ----- 0.029 ----- ----- ----- 1.118 RESID 22 (T): ----- -0.283 ----- ----- ----- 0.423 RESID 23 (H): ----- -0.609 ----- ----- ----- 0.305 RESID 24 (Y): ----- -0.182 ----- ----- ----- 0.168 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 24 Average Difference: 0.065 +/- 0.341 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: 0.575 ppm Count: 23 Average Difference: -0.389 +/- 0.432 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.595 4.595 5.042 -0.447 RESID 2 (W): H 8.575 8.575 8.430 0.145 RESID 3 (G): H 8.113 8.113 8.980 -0.867 RESID 4 (S): HA 4.803 4.803 4.723 0.080 RESID 4 (S): H 8.490 8.490 7.612 0.878 RESID 5 (F): HA 4.284 4.284 4.546 -0.262 RESID 5 (F): H 8.067 8.067 7.961 0.106 RESID 6 (F): HA 4.183 4.183 4.362 -0.179 RESID 6 (F): H 8.306 8.306 7.627 0.679 RESID 7 (K): HA 4.028 4.028 4.067 -0.039 RESID 7 (K): H 8.100 8.100 7.989 0.111 RESID 8 (K): HA 4.159 4.159 4.642 -0.483 RESID 8 (K): H 7.734 7.734 7.615 0.119 RESID 9 (A): HA 3.970 3.970 4.160 -0.190 RESID 9 (A): H 8.328 8.328 7.335 0.993 RESID 10 (A): HA 3.988 3.988 4.066 -0.078 RESID 10 (A): H 8.295 8.295 8.748 -0.453 RESID 11 (H): HA 4.415 4.415 4.279 0.136 RESID 11 (H): H 7.890 7.890 7.884 0.006 RESID 12 (V): HA 3.848 3.848 3.911 -0.063 RESID 12 (V): H 8.154 8.154 7.516 0.638 RESID 13 (G): H 8.869 8.869 8.746 0.123 RESID 14 (K): HA 4.002 4.002 4.282 -0.280 RESID 14 (K): H 8.321 8.321 7.555 0.766 RESID 15 (H): HA 4.413 4.413 4.311 0.102 RESID 15 (H): H 7.749 7.749 7.579 0.170 RESID 16 (V): HA 3.829 3.829 3.742 0.087 RESID 16 (V): H 8.540 8.540 8.001 0.539 RESID 17 (G): H 8.711 8.711 8.643 0.068 RESID 18 (K): HA 4.065 4.065 4.057 0.008 RESID 18 (K): H 8.312 8.312 8.150 0.162 RESID 19 (A): HA 4.215 4.215 4.322 -0.107 RESID 19 (A): H 7.968 7.968 7.959 0.009 RESID 20 (A): HA 4.162 4.162 4.336 -0.174 RESID 20 (A): H 8.562 8.562 7.597 0.965 RESID 21 (L): HA 4.175 4.175 3.321 0.854 RESID 21 (L): H 8.437 8.437 8.249 0.188 RESID 22 (T): HA 3.960 3.960 4.104 -0.144 RESID 22 (T): H 8.338 8.338 7.512 0.826 RESID 23 (H): HA 4.333 4.333 4.515 -0.182 RESID 23 (H): H 8.067 8.067 7.561 0.506 RESID 24 (Y): HA 4.306 4.306 4.612 -0.306 RESID 24 (Y): H 8.333 8.333 7.351 0.982 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.867 RESID 4 (S): ----- 0.080 ----- ----- ----- 0.878 RESID 5 (F): ----- -0.262 ----- ----- ----- 0.106 RESID 6 (F): ----- -0.179 ----- ----- ----- 0.679 RESID 7 (K): ----- -0.039 ----- ----- ----- 0.111 RESID 8 (K): ----- -0.483 ----- ----- ----- 0.119 RESID 9 (A): ----- -0.190 ----- ----- ----- 0.993 RESID 10 (A): ----- -0.078 ----- ----- ----- -0.453 RESID 11 (H): ----- 0.136 ----- ----- ----- 0.006 RESID 12 (V): ----- -0.063 ----- ----- ----- 0.638 RESID 13 (G): ----- ----- ----- ----- ----- 0.123 RESID 14 (K): ----- -0.280 ----- ----- ----- 0.766 RESID 15 (H): ----- 0.102 ----- ----- ----- 0.170 RESID 16 (V): ----- 0.087 ----- ----- ----- 0.539 RESID 17 (G): ----- ----- ----- ----- ----- 0.068 RESID 18 (K): ----- 0.008 ----- ----- ----- 0.162 RESID 19 (A): ----- -0.107 ----- ----- ----- 0.009 RESID 20 (A): ----- -0.174 ----- ----- ----- 0.965 RESID 21 (L): ----- 0.854 ----- ----- ----- 0.188 RESID 22 (T): ----- -0.144 ----- ----- ----- 0.826 RESID 23 (H): ----- -0.182 ----- ----- ----- 0.506 RESID 24 (Y): ----- -0.306 ----- ----- ----- 0.982 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 24 Average Difference: 0.040 +/- 0.280 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: 0.570 ppm Count: 23 Average Difference: -0.333 +/- 0.473 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.595 4.595 5.057 -0.462 RESID 2 (W): H 8.575 8.575 8.771 -0.196 RESID 3 (G): H 8.113 8.113 8.260 -0.147 RESID 4 (S): HA 4.803 4.803 4.163 0.640 RESID 4 (S): H 8.490 8.490 8.649 -0.159 RESID 5 (F): HA 4.284 4.284 4.578 -0.294 RESID 5 (F): H 8.067 8.067 7.902 0.165 RESID 6 (F): HA 4.183 4.183 3.422 0.761 RESID 6 (F): H 8.306 8.306 7.700 0.606 RESID 7 (K): HA 4.028 4.028 3.839 0.189 RESID 7 (K): H 8.100 8.100 8.422 -0.322 RESID 8 (K): HA 4.159 4.159 3.849 0.310 RESID 8 (K): H 7.734 7.734 7.172 0.562 RESID 9 (A): HA 3.970 3.970 4.094 -0.124 RESID 9 (A): H 8.328 8.328 7.550 0.778 RESID 10 (A): HA 3.988 3.988 3.878 0.110 RESID 10 (A): H 8.295 8.295 7.788 0.507 RESID 11 (H): HA 4.415 4.415 4.226 0.189 RESID 11 (H): H 7.890 7.890 7.599 0.291 RESID 12 (V): HA 3.848 3.848 4.001 -0.153 RESID 12 (V): H 8.154 8.154 7.333 0.821 RESID 13 (G): H 8.869 8.869 8.428 0.441 RESID 14 (K): HA 4.002 4.002 4.108 -0.106 RESID 14 (K): H 8.321 8.321 7.898 0.423 RESID 15 (H): HA 4.413 4.413 4.361 0.052 RESID 15 (H): H 7.749 7.749 7.665 0.084 RESID 16 (V): HA 3.829 3.829 4.432 -0.603 RESID 16 (V): H 8.540 8.540 7.866 0.674 RESID 17 (G): H 8.711 8.711 7.705 1.006 RESID 18 (K): HA 4.065 4.065 4.211 -0.146 RESID 18 (K): H 8.312 8.312 8.243 0.069 RESID 19 (A): HA 4.215 4.215 4.719 -0.504 RESID 19 (A): H 7.968 7.968 7.361 0.607 RESID 20 (A): HA 4.162 4.162 4.409 -0.247 RESID 20 (A): H 8.562 8.562 8.100 0.462 RESID 21 (L): HA 4.175 4.175 4.157 0.018 RESID 21 (L): H 8.437 8.437 8.581 -0.144 RESID 22 (T): HA 3.960 3.960 4.254 -0.294 RESID 22 (T): H 8.338 8.338 8.420 -0.082 RESID 23 (H): HA 4.333 4.333 4.857 -0.524 RESID 23 (H): H 8.067 8.067 8.168 -0.101 RESID 24 (Y): HA 4.306 4.306 4.502 -0.196 RESID 24 (Y): H 8.333 8.333 8.102 0.231 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.147 RESID 4 (S): ----- 0.640 ----- ----- ----- -0.159 RESID 5 (F): ----- -0.294 ----- ----- ----- 0.165 RESID 6 (F): ----- 0.761 ----- ----- ----- 0.606 RESID 7 (K): ----- 0.189 ----- ----- ----- -0.322 RESID 8 (K): ----- 0.310 ----- ----- ----- 0.562 RESID 9 (A): ----- -0.124 ----- ----- ----- 0.778 RESID 10 (A): ----- 0.110 ----- ----- ----- 0.507 RESID 11 (H): ----- 0.189 ----- ----- ----- 0.291 RESID 12 (V): ----- -0.153 ----- ----- ----- 0.821 RESID 13 (G): ----- ----- ----- ----- ----- 0.441 RESID 14 (K): ----- -0.106 ----- ----- ----- 0.423 RESID 15 (H): ----- 0.052 ----- ----- ----- 0.084 RESID 16 (V): ----- -0.603 ----- ----- ----- 0.674 RESID 17 (G): ----- ----- ----- ----- ----- 1.006 RESID 18 (K): ----- -0.146 ----- ----- ----- 0.069 RESID 19 (A): ----- -0.504 ----- ----- ----- 0.607 RESID 20 (A): ----- -0.247 ----- ----- ----- 0.462 RESID 21 (L): ----- 0.018 ----- ----- ----- -0.144 RESID 22 (T): ----- -0.294 ----- ----- ----- -0.082 RESID 23 (H): ----- -0.524 ----- ----- ----- -0.101 RESID 24 (Y): ----- -0.196 ----- ----- ----- 0.231 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 24 Average Difference: 0.043 +/- 0.339 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: 0.468 ppm Count: 23 Average Difference: -0.286 +/- 0.379 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.595 4.595 5.115 -0.520 RESID 2 (W): H 8.575 8.575 8.083 0.492 RESID 3 (G): H 8.113 8.113 8.121 -0.008 RESID 4 (S): HA 4.803 4.803 4.158 0.645 RESID 4 (S): H 8.490 8.490 7.958 0.532 RESID 5 (F): HA 4.284 4.284 4.482 -0.198 RESID 5 (F): H 8.067 8.067 7.099 0.968 RESID 6 (F): HA 4.183 4.183 4.666 -0.483 RESID 6 (F): H 8.306 8.306 8.363 -0.057 RESID 7 (K): HA 4.028 4.028 4.355 -0.327 RESID 7 (K): H 8.100 8.100 8.730 -0.630 RESID 8 (K): HA 4.159 4.159 4.178 -0.020 RESID 8 (K): H 7.734 7.734 8.715 -0.981 RESID 9 (A): HA 3.970 3.970 4.313 -0.343 RESID 9 (A): H 8.328 8.328 8.195 0.133 RESID 10 (A): HA 3.988 3.988 4.270 -0.282 RESID 10 (A): H 8.295 8.295 7.603 0.692 RESID 11 (H): HA 4.415 4.415 4.642 -0.227 RESID 11 (H): H 7.890 7.890 7.761 0.130 RESID 12 (V): HA 3.848 3.848 3.963 -0.115 RESID 12 (V): H 8.154 8.154 8.452 -0.298 RESID 13 (G): H 8.869 8.869 8.593 0.276 RESID 14 (K): HA 4.002 4.002 4.239 -0.237 RESID 14 (K): H 8.321 8.321 7.483 0.838 RESID 15 (H): HA 4.413 4.413 4.300 0.113 RESID 15 (H): H 7.749 7.749 7.657 0.092 RESID 16 (V): HA 3.829 3.829 3.623 0.205 RESID 16 (V): H 8.540 8.540 7.808 0.732 RESID 17 (G): H 8.711 8.711 8.093 0.618 RESID 18 (K): HA 4.065 4.065 4.306 -0.241 RESID 18 (K): H 8.312 8.312 8.114 0.198 RESID 19 (A): HA 4.215 4.215 4.476 -0.261 RESID 19 (A): H 7.968 7.968 7.842 0.126 RESID 20 (A): HA 4.162 4.162 4.536 -0.374 RESID 20 (A): H 8.562 8.562 7.206 1.356 RESID 21 (L): HA 4.175 4.175 3.351 0.824 RESID 21 (L): H 8.437 8.437 7.667 0.770 RESID 22 (T): HA 3.960 3.960 3.895 0.065 RESID 22 (T): H 8.338 8.338 7.803 0.535 RESID 23 (H): HA 4.333 4.333 4.349 -0.016 RESID 23 (H): H 8.067 8.067 7.671 0.396 RESID 24 (Y): HA 4.306 4.306 4.782 -0.476 RESID 24 (Y): H 8.333 8.333 7.235 1.098 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.008 RESID 4 (S): ----- 0.645 ----- ----- ----- 0.532 RESID 5 (F): ----- -0.198 ----- ----- ----- 0.968 RESID 6 (F): ----- -0.483 ----- ----- ----- -0.057 RESID 7 (K): ----- -0.327 ----- ----- ----- -0.630 RESID 8 (K): ----- -0.020 ----- ----- ----- -0.981 RESID 9 (A): ----- -0.343 ----- ----- ----- 0.133 RESID 10 (A): ----- -0.282 ----- ----- ----- 0.692 RESID 11 (H): ----- -0.227 ----- ----- ----- 0.130 RESID 12 (V): ----- -0.115 ----- ----- ----- -0.298 RESID 13 (G): ----- ----- ----- ----- ----- 0.276 RESID 14 (K): ----- -0.237 ----- ----- ----- 0.838 RESID 15 (H): ----- 0.113 ----- ----- ----- 0.092 RESID 16 (V): ----- 0.205 ----- ----- ----- 0.732 RESID 17 (G): ----- ----- ----- ----- ----- 0.618 RESID 18 (K): ----- -0.241 ----- ----- ----- 0.198 RESID 19 (A): ----- -0.261 ----- ----- ----- 0.126 RESID 20 (A): ----- -0.374 ----- ----- ----- 1.356 RESID 21 (L): ----- 0.824 ----- ----- ----- 0.770 RESID 22 (T): ----- 0.065 ----- ----- ----- 0.535 RESID 23 (H): ----- -0.016 ----- ----- ----- 0.396 RESID 24 (Y): ----- -0.476 ----- ----- ----- 1.098 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 24 Average Difference: 0.064 +/- 0.343 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: 0.635 ppm Count: 23 Average Difference: -0.348 +/- 0.543 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.595 4.595 4.727 -0.132 RESID 2 (W): H 8.575 8.575 8.737 -0.162 RESID 3 (G): H 8.113 8.113 8.051 0.062 RESID 4 (S): HA 4.803 4.803 4.257 0.546 RESID 4 (S): H 8.490 8.490 7.809 0.681 RESID 5 (F): HA 4.284 4.284 4.266 0.018 RESID 5 (F): H 8.067 8.067 7.545 0.522 RESID 6 (F): HA 4.183 4.183 3.843 0.340 RESID 6 (F): H 8.306 8.306 8.424 -0.118 RESID 7 (K): HA 4.028 4.028 3.866 0.162 RESID 7 (K): H 8.100 8.100 7.970 0.130 RESID 8 (K): HA 4.159 4.159 4.267 -0.108 RESID 8 (K): H 7.734 7.734 7.717 0.017 RESID 9 (A): HA 3.970 3.970 4.490 -0.520 RESID 9 (A): H 8.328 8.328 7.660 0.668 RESID 10 (A): HA 3.988 3.988 4.719 -0.731 RESID 10 (A): H 8.295 8.295 8.623 -0.328 RESID 11 (H): HA 4.415 4.415 4.282 0.133 RESID 11 (H): H 7.890 7.890 8.437 -0.547 RESID 12 (V): HA 3.848 3.848 4.183 -0.335 RESID 12 (V): H 8.154 8.154 7.951 0.203 RESID 13 (G): H 8.869 8.869 8.549 0.320 RESID 14 (K): HA 4.002 4.002 4.246 -0.244 RESID 14 (K): H 8.321 8.321 7.658 0.663 RESID 15 (H): HA 4.413 4.413 4.349 0.064 RESID 15 (H): H 7.749 7.749 7.585 0.164 RESID 16 (V): HA 3.829 3.829 3.811 0.018 RESID 16 (V): H 8.540 8.540 7.657 0.883 RESID 17 (G): H 8.711 8.711 8.376 0.335 RESID 18 (K): HA 4.065 4.065 4.293 -0.228 RESID 18 (K): H 8.312 8.312 8.143 0.169 RESID 19 (A): HA 4.215 4.215 4.341 -0.126 RESID 19 (A): H 7.968 7.968 8.296 -0.328 RESID 20 (A): HA 4.162 4.162 4.416 -0.254 RESID 20 (A): H 8.562 8.562 7.953 0.609 RESID 21 (L): HA 4.175 4.175 3.716 0.459 RESID 21 (L): H 8.437 8.437 7.330 1.107 RESID 22 (T): HA 3.960 3.960 4.088 -0.128 RESID 22 (T): H 8.338 8.338 7.367 0.971 RESID 23 (H): HA 4.333 4.333 4.534 -0.201 RESID 23 (H): H 8.067 8.067 7.409 0.658 RESID 24 (Y): HA 4.306 4.306 4.774 -0.468 RESID 24 (Y): H 8.333 8.333 7.236 1.097 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.062 RESID 4 (S): ----- 0.546 ----- ----- ----- 0.681 RESID 5 (F): ----- 0.018 ----- ----- ----- 0.522 RESID 6 (F): ----- 0.340 ----- ----- ----- -0.118 RESID 7 (K): ----- 0.162 ----- ----- ----- 0.130 RESID 8 (K): ----- -0.108 ----- ----- ----- 0.017 RESID 9 (A): ----- -0.520 ----- ----- ----- 0.668 RESID 10 (A): ----- -0.731 ----- ----- ----- -0.328 RESID 11 (H): ----- 0.133 ----- ----- ----- -0.547 RESID 12 (V): ----- -0.335 ----- ----- ----- 0.203 RESID 13 (G): ----- ----- ----- ----- ----- 0.320 RESID 14 (K): ----- -0.244 ----- ----- ----- 0.663 RESID 15 (H): ----- 0.064 ----- ----- ----- 0.164 RESID 16 (V): ----- 0.018 ----- ----- ----- 0.883 RESID 17 (G): ----- ----- ----- ----- ----- 0.335 RESID 18 (K): ----- -0.228 ----- ----- ----- 0.169 RESID 19 (A): ----- -0.126 ----- ----- ----- -0.328 RESID 20 (A): ----- -0.254 ----- ----- ----- 0.609 RESID 21 (L): ----- 0.459 ----- ----- ----- 1.107 RESID 22 (T): ----- -0.128 ----- ----- ----- 0.971 RESID 23 (H): ----- -0.201 ----- ----- ----- 0.658 RESID 24 (Y): ----- -0.468 ----- ----- ----- 1.097 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 24 Average Difference: 0.033 +/- 0.327 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: 0.570 ppm Count: 23 Average Difference: -0.338 +/- 0.469 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.595 4.595 5.110 -0.515 RESID 2 (W): H 8.575 8.575 8.347 0.228 RESID 3 (G): H 8.113 8.113 7.492 0.621 RESID 4 (S): HA 4.803 4.803 4.230 0.573 RESID 4 (S): H 8.490 8.490 8.059 0.431 RESID 5 (F): HA 4.284 4.284 4.501 -0.217 RESID 5 (F): H 8.067 8.067 7.512 0.555 RESID 6 (F): HA 4.183 4.183 3.996 0.187 RESID 6 (F): H 8.306 8.306 7.384 0.922 RESID 7 (K): HA 4.028 4.028 3.714 0.314 RESID 7 (K): H 8.100 8.100 8.578 -0.478 RESID 8 (K): HA 4.159 4.159 4.556 -0.397 RESID 8 (K): H 7.734 7.734 7.589 0.145 RESID 9 (A): HA 3.970 3.970 4.126 -0.156 RESID 9 (A): H 8.328 8.328 8.045 0.283 RESID 10 (A): HA 3.988 3.988 4.215 -0.227 RESID 10 (A): H 8.295 8.295 8.508 -0.213 RESID 11 (H): HA 4.415 4.415 4.625 -0.210 RESID 11 (H): H 7.890 7.890 7.640 0.250 RESID 12 (V): HA 3.848 3.848 4.253 -0.405 RESID 12 (V): H 8.154 8.154 8.345 -0.191 RESID 13 (G): H 8.869 8.869 8.161 0.708 RESID 14 (K): HA 4.002 4.002 4.045 -0.043 RESID 14 (K): H 8.321 8.321 8.215 0.106 RESID 15 (H): HA 4.413 4.413 4.301 0.112 RESID 15 (H): H 7.749 7.749 7.557 0.192 RESID 16 (V): HA 3.829 3.829 4.459 -0.630 RESID 16 (V): H 8.540 8.540 7.623 0.917 RESID 17 (G): H 8.711 8.711 7.638 1.073 RESID 18 (K): HA 4.065 4.065 4.189 -0.124 RESID 18 (K): H 8.312 8.312 7.809 0.503 RESID 19 (A): HA 4.215 4.215 4.457 -0.242 RESID 19 (A): H 7.968 7.968 8.027 -0.059 RESID 20 (A): HA 4.162 4.162 4.292 -0.130 RESID 20 (A): H 8.562 8.562 7.775 0.787 RESID 21 (L): HA 4.175 4.175 4.109 0.066 RESID 21 (L): H 8.437 8.437 7.359 1.078 RESID 22 (T): HA 3.960 3.960 4.180 -0.220 RESID 22 (T): H 8.338 8.338 7.615 0.723 RESID 23 (H): HA 4.333 4.333 4.509 -0.176 RESID 23 (H): H 8.067 8.067 7.479 0.588 RESID 24 (Y): HA 4.306 4.306 4.918 -0.612 RESID 24 (Y): H 8.333 8.333 7.390 0.943 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.621 RESID 4 (S): ----- 0.573 ----- ----- ----- 0.431 RESID 5 (F): ----- -0.217 ----- ----- ----- 0.555 RESID 6 (F): ----- 0.187 ----- ----- ----- 0.922 RESID 7 (K): ----- 0.314 ----- ----- ----- -0.478 RESID 8 (K): ----- -0.397 ----- ----- ----- 0.145 RESID 9 (A): ----- -0.156 ----- ----- ----- 0.283 RESID 10 (A): ----- -0.227 ----- ----- ----- -0.213 RESID 11 (H): ----- -0.210 ----- ----- ----- 0.250 RESID 12 (V): ----- -0.405 ----- ----- ----- -0.191 RESID 13 (G): ----- ----- ----- ----- ----- 0.708 RESID 14 (K): ----- -0.043 ----- ----- ----- 0.106 RESID 15 (H): ----- 0.112 ----- ----- ----- 0.192 RESID 16 (V): ----- -0.630 ----- ----- ----- 0.917 RESID 17 (G): ----- ----- ----- ----- ----- 1.073 RESID 18 (K): ----- -0.124 ----- ----- ----- 0.503 RESID 19 (A): ----- -0.242 ----- ----- ----- -0.059 RESID 20 (A): ----- -0.130 ----- ----- ----- 0.787 RESID 21 (L): ----- 0.066 ----- ----- ----- 1.078 RESID 22 (T): ----- -0.220 ----- ----- ----- 0.723 RESID 23 (H): ----- -0.176 ----- ----- ----- 0.588 RESID 24 (Y): ----- -0.612 ----- ----- ----- 0.943 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 24 Average Difference: 0.115 +/- 0.291 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: 0.611 ppm Count: 23 Average Difference: -0.440 +/- 0.434 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.595 4.595 4.451 0.144 RESID 2 (W): H 8.575 8.575 8.436 0.139 RESID 3 (G): H 8.113 8.113 7.998 0.115 RESID 4 (S): HA 4.803 4.803 4.131 0.672 RESID 4 (S): H 8.490 8.490 8.525 -0.035 RESID 5 (F): HA 4.284 4.284 4.601 -0.317 RESID 5 (F): H 8.067 8.067 7.955 0.112 RESID 6 (F): HA 4.183 4.183 4.610 -0.427 RESID 6 (F): H 8.306 8.306 7.870 0.436 RESID 7 (K): HA 4.028 4.028 3.836 0.192 RESID 7 (K): H 8.100 8.100 8.783 -0.683 RESID 8 (K): HA 4.159 4.159 4.320 -0.161 RESID 8 (K): H 7.734 7.734 8.198 -0.464 RESID 9 (A): HA 3.970 3.970 4.182 -0.212 RESID 9 (A): H 8.328 8.328 7.378 0.950 RESID 10 (A): HA 3.988 3.988 4.389 -0.401 RESID 10 (A): H 8.295 8.295 8.006 0.289 RESID 11 (H): HA 4.415 4.415 4.241 0.174 RESID 11 (H): H 7.890 7.890 7.569 0.321 RESID 12 (V): HA 3.848 3.848 3.796 0.052 RESID 12 (V): H 8.154 8.154 7.797 0.357 RESID 13 (G): H 8.869 8.869 8.706 0.163 RESID 14 (K): HA 4.002 4.002 4.053 -0.051 RESID 14 (K): H 8.321 8.321 7.433 0.888 RESID 15 (H): HA 4.413 4.413 4.348 0.065 RESID 15 (H): H 7.749 7.749 7.599 0.150 RESID 16 (V): HA 3.829 3.829 3.637 0.192 RESID 16 (V): H 8.540 8.540 7.517 1.023 RESID 17 (G): H 8.711 8.711 8.003 0.708 RESID 18 (K): HA 4.065 4.065 4.095 -0.030 RESID 18 (K): H 8.312 8.312 8.216 0.096 RESID 19 (A): HA 4.215 4.215 4.463 -0.248 RESID 19 (A): H 7.968 7.968 8.238 -0.270 RESID 20 (A): HA 4.162 4.162 4.553 -0.391 RESID 20 (A): H 8.562 8.562 7.390 1.172 RESID 21 (L): HA 4.175 4.175 4.260 -0.085 RESID 21 (L): H 8.437 8.437 7.481 0.956 RESID 22 (T): HA 3.960 3.960 4.191 -0.231 RESID 22 (T): H 8.338 8.338 8.298 0.040 RESID 23 (H): HA 4.333 4.333 4.867 -0.534 RESID 23 (H): H 8.067 8.067 7.846 0.221 RESID 24 (Y): HA 4.306 4.306 4.535 -0.229 RESID 24 (Y): H 8.333 8.333 7.908 0.425 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.115 RESID 4 (S): ----- 0.672 ----- ----- ----- -0.035 RESID 5 (F): ----- -0.317 ----- ----- ----- 0.112 RESID 6 (F): ----- -0.427 ----- ----- ----- 0.436 RESID 7 (K): ----- 0.192 ----- ----- ----- -0.683 RESID 8 (K): ----- -0.161 ----- ----- ----- -0.464 RESID 9 (A): ----- -0.212 ----- ----- ----- 0.950 RESID 10 (A): ----- -0.401 ----- ----- ----- 0.289 RESID 11 (H): ----- 0.174 ----- ----- ----- 0.321 RESID 12 (V): ----- 0.052 ----- ----- ----- 0.357 RESID 13 (G): ----- ----- ----- ----- ----- 0.163 RESID 14 (K): ----- -0.051 ----- ----- ----- 0.888 RESID 15 (H): ----- 0.065 ----- ----- ----- 0.150 RESID 16 (V): ----- 0.192 ----- ----- ----- 1.023 RESID 17 (G): ----- ----- ----- ----- ----- 0.708 RESID 18 (K): ----- -0.030 ----- ----- ----- 0.096 RESID 19 (A): ----- -0.248 ----- ----- ----- -0.270 RESID 20 (A): ----- -0.391 ----- ----- ----- 1.172 RESID 21 (L): ----- -0.085 ----- ----- ----- 0.956 RESID 22 (T): ----- -0.231 ----- ----- ----- 0.040 RESID 23 (H): ----- -0.534 ----- ----- ----- 0.221 RESID 24 (Y): ----- -0.229 ----- ----- ----- 0.425 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: 24 Average Difference: 0.043 +/- 0.285 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: 0.556 ppm Count: 23 Average Difference: -0.309 +/- 0.473 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.595 4.595 5.189 -0.594 RESID 2 (W): H 8.575 8.575 8.272 0.303 RESID 3 (G): H 8.113 8.113 8.279 -0.166 RESID 4 (S): HA 4.803 4.803 4.231 0.573 RESID 4 (S): H 8.490 8.490 7.908 0.582 RESID 5 (F): HA 4.284 4.284 4.540 -0.256 RESID 5 (F): H 8.067 8.067 7.876 0.191 RESID 6 (F): HA 4.183 4.183 4.277 -0.094 RESID 6 (F): H 8.306 8.306 8.068 0.238 RESID 7 (K): HA 4.028 4.028 3.952 0.076 RESID 7 (K): H 8.100 8.100 8.432 -0.332 RESID 8 (K): HA 4.159 4.159 4.285 -0.126 RESID 8 (K): H 7.734 7.734 8.135 -0.401 RESID 9 (A): HA 3.970 3.970 4.483 -0.513 RESID 9 (A): H 8.328 8.328 7.462 0.866 RESID 10 (A): HA 3.988 3.988 3.953 0.035 RESID 10 (A): H 8.295 8.295 7.783 0.512 RESID 11 (H): HA 4.415 4.415 4.228 0.187 RESID 11 (H): H 7.890 7.890 7.584 0.306 RESID 12 (V): HA 3.848 3.848 4.120 -0.272 RESID 12 (V): H 8.154 8.154 7.642 0.512 RESID 13 (G): H 8.869 8.869 7.456 1.413 RESID 14 (K): HA 4.002 4.002 4.084 -0.082 RESID 14 (K): H 8.321 8.321 7.854 0.467 RESID 15 (H): HA 4.413 4.413 4.183 0.230 RESID 15 (H): H 7.749 7.749 7.333 0.416 RESID 16 (V): HA 3.829 3.829 3.762 0.067 RESID 16 (V): H 8.540 8.540 7.273 1.267 RESID 17 (G): H 8.711 8.711 8.451 0.260 RESID 18 (K): HA 4.065 4.065 3.858 0.207 RESID 18 (K): H 8.312 8.312 7.978 0.334 RESID 19 (A): HA 4.215 4.215 4.607 -0.392 RESID 19 (A): H 7.968 7.968 7.268 0.700 RESID 20 (A): HA 4.162 4.162 3.937 0.225 RESID 20 (A): H 8.562 8.562 7.370 1.192 RESID 21 (L): HA 4.175 4.175 4.216 -0.041 RESID 21 (L): H 8.437 8.437 7.919 0.518 RESID 22 (T): HA 3.960 3.960 4.066 -0.106 RESID 22 (T): H 8.338 8.338 8.133 0.205 RESID 23 (H): HA 4.333 4.333 4.893 -0.560 RESID 23 (H): H 8.067 8.067 7.608 0.459 RESID 24 (Y): HA 4.306 4.306 4.589 -0.283 RESID 24 (Y): H 8.333 8.333 7.967 0.366 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.166 RESID 4 (S): ----- 0.573 ----- ----- ----- 0.582 RESID 5 (F): ----- -0.256 ----- ----- ----- 0.191 RESID 6 (F): ----- -0.094 ----- ----- ----- 0.238 RESID 7 (K): ----- 0.076 ----- ----- ----- -0.332 RESID 8 (K): ----- -0.126 ----- ----- ----- -0.401 RESID 9 (A): ----- -0.513 ----- ----- ----- 0.866 RESID 10 (A): ----- 0.035 ----- ----- ----- 0.512 RESID 11 (H): ----- 0.187 ----- ----- ----- 0.306 RESID 12 (V): ----- -0.272 ----- ----- ----- 0.512 RESID 13 (G): ----- ----- ----- ----- ----- 1.413 RESID 14 (K): ----- -0.082 ----- ----- ----- 0.467 RESID 15 (H): ----- 0.230 ----- ----- ----- 0.416 RESID 16 (V): ----- 0.067 ----- ----- ----- 1.267 RESID 17 (G): ----- ----- ----- ----- ----- 0.260 RESID 18 (K): ----- 0.207 ----- ----- ----- 0.334 RESID 19 (A): ----- -0.392 ----- ----- ----- 0.700 RESID 20 (A): ----- 0.225 ----- ----- ----- 1.192 RESID 21 (L): ----- -0.041 ----- ----- ----- 0.518 RESID 22 (T): ----- -0.106 ----- ----- ----- 0.205 RESID 23 (H): ----- -0.560 ----- ----- ----- 0.459 RESID 24 (Y): ----- -0.283 ----- ----- ----- 0.366 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 24 Average Difference: 0.010 +/- 0.345 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: 0.623 ppm Count: 23 Average Difference: -0.444 +/- 0.447 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.595 4.595 5.025 -0.430 RESID 2 (W): H 8.575 8.575 8.601 -0.026 RESID 3 (G): H 8.113 8.113 8.085 0.028 RESID 4 (S): HA 4.803 4.803 4.362 0.441 RESID 4 (S): H 8.490 8.490 8.352 0.138 RESID 5 (F): HA 4.284 4.284 4.643 -0.359 RESID 5 (F): H 8.067 8.067 7.841 0.226 RESID 6 (F): HA 4.183 4.183 4.456 -0.273 RESID 6 (F): H 8.306 8.306 7.820 0.486 RESID 7 (K): HA 4.028 4.028 4.036 -0.008 RESID 7 (K): H 8.100 8.100 8.500 -0.400 RESID 8 (K): HA 4.159 4.159 4.137 0.022 RESID 8 (K): H 7.734 7.734 8.728 -0.994 RESID 9 (A): HA 3.970 3.970 4.181 -0.211 RESID 9 (A): H 8.328 8.328 8.248 0.080 RESID 10 (A): HA 3.988 3.988 4.161 -0.173 RESID 10 (A): H 8.295 8.295 8.143 0.152 RESID 11 (H): HA 4.415 4.415 4.442 -0.027 RESID 11 (H): H 7.890 7.890 7.960 -0.070 RESID 12 (V): HA 3.848 3.848 4.038 -0.190 RESID 12 (V): H 8.154 8.154 7.851 0.303 RESID 13 (G): H 8.869 8.869 7.773 1.096 RESID 14 (K): HA 4.002 4.002 3.982 0.020 RESID 14 (K): H 8.321 8.321 7.328 0.993 RESID 15 (H): HA 4.413 4.413 4.287 0.126 RESID 15 (H): H 7.749 7.749 7.693 0.056 RESID 16 (V): HA 3.829 3.829 3.783 0.046 RESID 16 (V): H 8.540 8.540 7.466 1.074 RESID 17 (G): H 8.711 8.711 8.611 0.100 RESID 18 (K): HA 4.065 4.065 3.828 0.237 RESID 18 (K): H 8.312 8.312 7.981 0.331 RESID 19 (A): HA 4.215 4.215 3.856 0.359 RESID 19 (A): H 7.968 7.968 8.835 -0.867 RESID 20 (A): HA 4.162 4.162 3.669 0.493 RESID 20 (A): H 8.562 8.562 7.912 0.650 RESID 21 (L): HA 4.175 4.175 4.386 -0.211 RESID 21 (L): H 8.437 8.437 7.826 0.611 RESID 22 (T): HA 3.960 3.960 4.098 -0.138 RESID 22 (T): H 8.338 8.338 8.383 -0.045 RESID 23 (H): HA 4.333 4.333 4.921 -0.588 RESID 23 (H): H 8.067 8.067 7.799 0.268 RESID 24 (Y): HA 4.306 4.306 4.500 -0.194 RESID 24 (Y): H 8.333 8.333 7.737 0.596 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.028 RESID 4 (S): ----- 0.441 ----- ----- ----- 0.138 RESID 5 (F): ----- -0.359 ----- ----- ----- 0.226 RESID 6 (F): ----- -0.273 ----- ----- ----- 0.486 RESID 7 (K): ----- -0.008 ----- ----- ----- -0.400 RESID 8 (K): ----- 0.022 ----- ----- ----- -0.994 RESID 9 (A): ----- -0.211 ----- ----- ----- 0.080 RESID 10 (A): ----- -0.173 ----- ----- ----- 0.152 RESID 11 (H): ----- -0.027 ----- ----- ----- -0.070 RESID 12 (V): ----- -0.190 ----- ----- ----- 0.303 RESID 13 (G): ----- ----- ----- ----- ----- 1.096 RESID 14 (K): ----- 0.020 ----- ----- ----- 0.993 RESID 15 (H): ----- 0.126 ----- ----- ----- 0.056 RESID 16 (V): ----- 0.046 ----- ----- ----- 1.074 RESID 17 (G): ----- ----- ----- ----- ----- 0.100 RESID 18 (K): ----- 0.237 ----- ----- ----- 0.331 RESID 19 (A): ----- 0.359 ----- ----- ----- -0.867 RESID 20 (A): ----- 0.493 ----- ----- ----- 0.650 RESID 21 (L): ----- -0.211 ----- ----- ----- 0.611 RESID 22 (T): ----- -0.138 ----- ----- ----- -0.045 RESID 23 (H): ----- -0.588 ----- ----- ----- 0.268 RESID 24 (Y): ----- -0.194 ----- ----- ----- 0.596 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 24 Average Difference: 0.027 +/- 0.273 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: 0.553 ppm Count: 23 Average Difference: -0.208 +/- 0.523 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.595 4.595 4.972 -0.377 RESID 2 (W): H 8.575 8.575 7.464 1.111 RESID 3 (G): H 8.113 8.113 8.660 -0.547 RESID 4 (S): HA 4.803 4.803 3.810 0.993 RESID 4 (S): H 8.490 8.490 8.157 0.333 RESID 5 (F): HA 4.284 4.284 4.482 -0.198 RESID 5 (F): H 8.067 8.067 7.720 0.347 RESID 6 (F): HA 4.183 4.183 4.231 -0.048 RESID 6 (F): H 8.306 8.306 7.452 0.854 RESID 7 (K): HA 4.028 4.028 4.403 -0.375 RESID 7 (K): H 8.100 8.100 8.679 -0.579 RESID 8 (K): HA 4.159 4.159 4.775 -0.616 RESID 8 (K): H 7.734 7.734 7.808 -0.074 RESID 9 (A): HA 3.970 3.970 4.300 -0.330 RESID 9 (A): H 8.328 8.328 7.804 0.524 RESID 10 (A): HA 3.988 3.988 4.208 -0.220 RESID 10 (A): H 8.295 8.295 8.466 -0.171 RESID 11 (H): HA 4.415 4.415 4.384 0.031 RESID 11 (H): H 7.890 7.890 8.031 -0.141 RESID 12 (V): HA 3.848 3.848 3.767 0.081 RESID 12 (V): H 8.154 8.154 7.697 0.457 RESID 13 (G): H 8.869 8.869 7.701 1.168 RESID 14 (K): HA 4.002 4.002 3.960 0.042 RESID 14 (K): H 8.321 8.321 7.329 0.992 RESID 15 (H): HA 4.413 4.413 4.432 -0.019 RESID 15 (H): H 7.749 7.749 7.438 0.311 RESID 16 (V): HA 3.829 3.829 3.663 0.166 RESID 16 (V): H 8.540 8.540 7.624 0.916 RESID 17 (G): H 8.711 8.711 8.042 0.669 RESID 18 (K): HA 4.065 4.065 4.054 0.011 RESID 18 (K): H 8.312 8.312 7.938 0.374 RESID 19 (A): HA 4.215 4.215 3.863 0.352 RESID 19 (A): H 7.968 7.968 8.567 -0.599 RESID 20 (A): HA 4.162 4.162 4.555 -0.393 RESID 20 (A): H 8.562 8.562 8.015 0.547 RESID 21 (L): HA 4.175 4.175 4.139 0.036 RESID 21 (L): H 8.437 8.437 7.792 0.645 RESID 22 (T): HA 3.960 3.960 4.215 -0.255 RESID 22 (T): H 8.338 8.338 7.809 0.529 RESID 23 (H): HA 4.333 4.333 4.471 -0.138 RESID 23 (H): H 8.067 8.067 7.826 0.241 RESID 24 (Y): HA 4.306 4.306 4.697 -0.391 RESID 24 (Y): H 8.333 8.333 7.465 0.868 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.547 RESID 4 (S): ----- 0.993 ----- ----- ----- 0.333 RESID 5 (F): ----- -0.198 ----- ----- ----- 0.347 RESID 6 (F): ----- -0.048 ----- ----- ----- 0.854 RESID 7 (K): ----- -0.375 ----- ----- ----- -0.579 RESID 8 (K): ----- -0.616 ----- ----- ----- -0.074 RESID 9 (A): ----- -0.330 ----- ----- ----- 0.524 RESID 10 (A): ----- -0.220 ----- ----- ----- -0.171 RESID 11 (H): ----- 0.031 ----- ----- ----- -0.141 RESID 12 (V): ----- 0.081 ----- ----- ----- 0.457 RESID 13 (G): ----- ----- ----- ----- ----- 1.168 RESID 14 (K): ----- 0.042 ----- ----- ----- 0.992 RESID 15 (H): ----- -0.019 ----- ----- ----- 0.311 RESID 16 (V): ----- 0.166 ----- ----- ----- 0.916 RESID 17 (G): ----- ----- ----- ----- ----- 0.669 RESID 18 (K): ----- 0.011 ----- ----- ----- 0.374 RESID 19 (A): ----- 0.352 ----- ----- ----- -0.599 RESID 20 (A): ----- -0.393 ----- ----- ----- 0.547 RESID 21 (L): ----- 0.036 ----- ----- ----- 0.645 RESID 22 (T): ----- -0.255 ----- ----- ----- 0.529 RESID 23 (H): ----- -0.138 ----- ----- ----- 0.241 RESID 24 (Y): ----- -0.391 ----- ----- ----- 0.868 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 24 Average Difference: 0.026 +/- 0.351 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: 0.639 ppm Count: 23 Average Difference: -0.382 +/- 0.525 ppm