For BMRB entry 18164: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.664 -0.394 RESID 2 (L): H 8.220 8.220 8.090 0.130 RESID 3 (Y): HA 4.590 4.590 4.479 0.111 RESID 3 (Y): H 8.190 8.190 8.518 -0.328 RESID 4 (E): HA 4.240 4.240 4.186 0.054 RESID 4 (E): H 8.270 8.270 7.857 0.413 RESID 5 (N): HA 4.650 4.650 4.586 0.064 RESID 5 (N): H 8.420 8.420 7.620 0.800 RESID 6 (K): HA 4.620 4.620 4.373 0.247 RESID 6 (K): H 8.090 8.090 7.781 0.309 RESID 7 (P): HA 4.320 4.320 4.527 -0.207 RESID 8 (R): HA 4.250 4.250 4.395 -0.145 RESID 8 (R): H 8.430 8.430 7.459 0.971 RESID 9 (R): HA 4.620 4.620 4.676 -0.056 RESID 9 (R): H 8.290 8.290 7.443 0.847 RESID 10 (P): HA 4.380 4.380 4.739 -0.359 RESID 11 (Y): HA 4.590 4.590 4.187 0.403 RESID 11 (Y): H 7.990 7.990 8.331 -0.341 RESID 12 (I): HA 4.170 4.170 4.322 -0.152 RESID 12 (I): H 7.900 7.900 7.762 0.138 N HA C CA CB H RESID 3 (Y): ----- 0.111 ----- ----- ----- -0.328 RESID 4 (E): ----- 0.054 ----- ----- ----- 0.413 RESID 5 (N): ----- 0.064 ----- ----- ----- 0.800 RESID 6 (K): ----- 0.247 ----- ----- ----- 0.309 RESID 7 (P): ----- -0.207 ----- ----- ----- ----- RESID 8 (R): ----- -0.145 ----- ----- ----- 0.971 RESID 9 (R): ----- -0.056 ----- ----- ----- 0.847 RESID 10 (P): ----- -0.359 ----- ----- ----- ----- RESID 11 (Y): ----- 0.403 ----- ----- ----- -0.341 RESID 12 (I): ----- -0.152 ----- ----- ----- 0.138 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 11 Average Difference: 0.039 +/- 0.245 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: 0.560 ppm Count: 9 Average Difference: -0.326 +/- 0.483 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.743 -0.473 RESID 2 (L): H 8.220 8.220 8.915 -0.695 RESID 3 (Y): HA 4.590 4.590 4.494 0.096 RESID 3 (Y): H 8.190 8.190 8.617 -0.427 RESID 4 (E): HA 4.240 4.240 4.223 0.017 RESID 4 (E): H 8.270 8.270 7.870 0.400 RESID 5 (N): HA 4.650 4.650 4.631 0.019 RESID 5 (N): H 8.420 8.420 7.910 0.510 RESID 6 (K): HA 4.620 4.620 4.393 0.227 RESID 6 (K): H 8.090 8.090 7.763 0.327 RESID 7 (P): HA 4.320 4.320 4.724 -0.404 RESID 8 (R): HA 4.250 4.250 4.280 -0.030 RESID 8 (R): H 8.430 8.430 8.021 0.409 RESID 9 (R): HA 4.620 4.620 4.690 -0.070 RESID 9 (R): H 8.290 8.290 7.694 0.596 RESID 10 (P): HA 4.380 4.380 4.597 -0.217 RESID 11 (Y): HA 4.590 4.590 4.162 0.428 RESID 11 (Y): H 7.990 7.990 8.547 -0.557 RESID 12 (I): HA 4.170 4.170 3.901 0.269 RESID 12 (I): H 7.900 7.900 8.155 -0.255 N HA C CA CB H RESID 3 (Y): ----- 0.096 ----- ----- ----- -0.427 RESID 4 (E): ----- 0.017 ----- ----- ----- 0.400 RESID 5 (N): ----- 0.019 ----- ----- ----- 0.510 RESID 6 (K): ----- 0.227 ----- ----- ----- 0.327 RESID 7 (P): ----- -0.404 ----- ----- ----- ----- RESID 8 (R): ----- -0.030 ----- ----- ----- 0.409 RESID 9 (R): ----- -0.070 ----- ----- ----- 0.596 RESID 10 (P): ----- -0.217 ----- ----- ----- ----- RESID 11 (Y): ----- 0.428 ----- ----- ----- -0.557 RESID 12 (I): ----- 0.269 ----- ----- ----- -0.255 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 11 Average Difference: 0.012 +/- 0.275 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: 0.482 ppm Count: 9 Average Difference: -0.034 +/- 0.510 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.494 -0.224 RESID 2 (L): H 8.220 8.220 8.226 -0.006 RESID 3 (Y): HA 4.590 4.590 4.740 -0.150 RESID 3 (Y): H 8.190 8.190 8.004 0.186 RESID 4 (E): HA 4.240 4.240 4.320 -0.080 RESID 4 (E): H 8.270 8.270 8.695 -0.425 RESID 5 (N): HA 4.650 4.650 4.682 -0.032 RESID 5 (N): H 8.420 8.420 7.562 0.858 RESID 6 (K): HA 4.620 4.620 4.407 0.213 RESID 6 (K): H 8.090 8.090 7.613 0.477 RESID 7 (P): HA 4.320 4.320 4.533 -0.213 RESID 8 (R): HA 4.250 4.250 4.437 -0.187 RESID 8 (R): H 8.430 8.430 7.814 0.616 RESID 9 (R): HA 4.620 4.620 4.732 -0.112 RESID 9 (R): H 8.290 8.290 7.390 0.900 RESID 10 (P): HA 4.380 4.380 4.294 0.086 RESID 11 (Y): HA 4.590 4.590 4.113 0.477 RESID 11 (Y): H 7.990 7.990 8.299 -0.309 RESID 12 (I): HA 4.170 4.170 4.085 0.085 RESID 12 (I): H 7.900 7.900 7.645 0.255 N HA C CA CB H RESID 3 (Y): ----- -0.150 ----- ----- ----- 0.186 RESID 4 (E): ----- -0.080 ----- ----- ----- -0.425 RESID 5 (N): ----- -0.032 ----- ----- ----- 0.858 RESID 6 (K): ----- 0.213 ----- ----- ----- 0.477 RESID 7 (P): ----- -0.213 ----- ----- ----- ----- RESID 8 (R): ----- -0.187 ----- ----- ----- 0.616 RESID 9 (R): ----- -0.112 ----- ----- ----- 0.900 RESID 10 (P): ----- 0.086 ----- ----- ----- ----- RESID 11 (Y): ----- 0.477 ----- ----- ----- -0.309 RESID 12 (I): ----- 0.085 ----- ----- ----- 0.255 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 11 Average Difference: 0.012 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 9 Average Difference: -0.284 +/- 0.475 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.496 -0.226 RESID 2 (L): H 8.220 8.220 8.094 0.126 RESID 3 (Y): HA 4.590 4.590 4.718 -0.128 RESID 3 (Y): H 8.190 8.190 8.108 0.082 RESID 4 (E): HA 4.240 4.240 4.236 0.004 RESID 4 (E): H 8.270 8.270 8.751 -0.481 RESID 5 (N): HA 4.650 4.650 4.666 -0.016 RESID 5 (N): H 8.420 8.420 7.328 1.092 RESID 6 (K): HA 4.620 4.620 4.388 0.232 RESID 6 (K): H 8.090 8.090 7.350 0.740 RESID 7 (P): HA 4.320 4.320 4.323 -0.003 RESID 8 (R): HA 4.250 4.250 4.272 -0.022 RESID 8 (R): H 8.430 8.430 8.172 0.258 RESID 9 (R): HA 4.620 4.620 4.797 -0.177 RESID 9 (R): H 8.290 8.290 7.722 0.568 RESID 10 (P): HA 4.380 4.380 4.347 0.033 RESID 11 (Y): HA 4.590 4.590 4.311 0.279 RESID 11 (Y): H 7.990 7.990 8.331 -0.341 RESID 12 (I): HA 4.170 4.170 4.146 0.024 RESID 12 (I): H 7.900 7.900 7.650 0.250 N HA C CA CB H RESID 3 (Y): ----- -0.128 ----- ----- ----- 0.082 RESID 4 (E): ----- 0.004 ----- ----- ----- -0.481 RESID 5 (N): ----- -0.016 ----- ----- ----- 1.092 RESID 6 (K): ----- 0.232 ----- ----- ----- 0.740 RESID 7 (P): ----- -0.003 ----- ----- ----- ----- RESID 8 (R): ----- -0.022 ----- ----- ----- 0.258 RESID 9 (R): ----- -0.177 ----- ----- ----- 0.568 RESID 10 (P): ----- 0.033 ----- ----- ----- ----- RESID 11 (Y): ----- 0.279 ----- ----- ----- -0.341 RESID 12 (I): ----- 0.024 ----- ----- ----- 0.250 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.146 ppm Count: 11 Average Difference: 0.000 +/- 0.153 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: 0.533 ppm Count: 9 Average Difference: -0.255 +/- 0.497 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.488 -0.218 RESID 2 (L): H 8.220 8.220 8.099 0.121 RESID 3 (Y): HA 4.590 4.590 4.661 -0.071 RESID 3 (Y): H 8.190 8.190 8.288 -0.098 RESID 4 (E): HA 4.240 4.240 4.219 0.021 RESID 4 (E): H 8.270 8.270 7.863 0.407 RESID 5 (N): HA 4.650 4.650 4.520 0.130 RESID 5 (N): H 8.420 8.420 8.018 0.402 RESID 6 (K): HA 4.620 4.620 4.247 0.373 RESID 6 (K): H 8.090 8.090 7.950 0.140 RESID 7 (P): HA 4.320 4.320 4.500 -0.180 RESID 8 (R): HA 4.250 4.250 4.420 -0.170 RESID 8 (R): H 8.430 8.430 7.489 0.941 RESID 9 (R): HA 4.620 4.620 4.655 -0.035 RESID 9 (R): H 8.290 8.290 7.333 0.957 RESID 10 (P): HA 4.380 4.380 4.459 -0.079 RESID 11 (Y): HA 4.590 4.590 4.177 0.413 RESID 11 (Y): H 7.990 7.990 8.141 -0.151 RESID 12 (I): HA 4.170 4.170 4.233 -0.063 RESID 12 (I): H 7.900 7.900 8.017 -0.117 N HA C CA CB H RESID 3 (Y): ----- -0.071 ----- ----- ----- -0.098 RESID 4 (E): ----- 0.021 ----- ----- ----- 0.407 RESID 5 (N): ----- 0.130 ----- ----- ----- 0.402 RESID 6 (K): ----- 0.373 ----- ----- ----- 0.140 RESID 7 (P): ----- -0.180 ----- ----- ----- ----- RESID 8 (R): ----- -0.170 ----- ----- ----- 0.941 RESID 9 (R): ----- -0.035 ----- ----- ----- 0.957 RESID 10 (P): ----- -0.079 ----- ----- ----- ----- RESID 11 (Y): ----- 0.413 ----- ----- ----- -0.151 RESID 12 (I): ----- -0.063 ----- ----- ----- -0.117 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 11 Average Difference: -0.011 +/- 0.212 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: 0.496 ppm Count: 9 Average Difference: -0.289 +/- 0.427 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.623 -0.353 RESID 2 (L): H 8.220 8.220 8.748 -0.528 RESID 3 (Y): HA 4.590 4.590 4.491 0.099 RESID 3 (Y): H 8.190 8.190 8.566 -0.376 RESID 4 (E): HA 4.240 4.240 4.207 0.033 RESID 4 (E): H 8.270 8.270 7.762 0.508 RESID 5 (N): HA 4.650 4.650 4.542 0.108 RESID 5 (N): H 8.420 8.420 7.608 0.812 RESID 6 (K): HA 4.620 4.620 4.314 0.306 RESID 6 (K): H 8.090 8.090 7.851 0.239 RESID 7 (P): HA 4.320 4.320 4.607 -0.287 RESID 8 (R): HA 4.250 4.250 4.273 -0.023 RESID 8 (R): H 8.430 8.430 8.109 0.321 RESID 9 (R): HA 4.620 4.620 4.702 -0.082 RESID 9 (R): H 8.290 8.290 7.234 1.056 RESID 10 (P): HA 4.380 4.380 4.420 -0.040 RESID 11 (Y): HA 4.590 4.590 4.219 0.371 RESID 11 (Y): H 7.990 7.990 8.257 -0.267 RESID 12 (I): HA 4.170 4.170 3.986 0.184 RESID 12 (I): H 7.900 7.900 8.267 -0.367 N HA C CA CB H RESID 3 (Y): ----- 0.099 ----- ----- ----- -0.376 RESID 4 (E): ----- 0.033 ----- ----- ----- 0.508 RESID 5 (N): ----- 0.108 ----- ----- ----- 0.812 RESID 6 (K): ----- 0.306 ----- ----- ----- 0.239 RESID 7 (P): ----- -0.287 ----- ----- ----- ----- RESID 8 (R): ----- -0.023 ----- ----- ----- 0.321 RESID 9 (R): ----- -0.082 ----- ----- ----- 1.056 RESID 10 (P): ----- -0.040 ----- ----- ----- ----- RESID 11 (Y): ----- 0.371 ----- ----- ----- -0.267 RESID 12 (I): ----- 0.184 ----- ----- ----- -0.367 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 11 Average Difference: -0.029 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 9 Average Difference: -0.155 +/- 0.570 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.495 -0.225 RESID 2 (L): H 8.220 8.220 7.922 0.298 RESID 3 (Y): HA 4.590 4.590 4.793 -0.203 RESID 3 (Y): H 8.190 8.190 8.179 0.011 RESID 4 (E): HA 4.240 4.240 4.200 0.040 RESID 4 (E): H 8.270 8.270 8.373 -0.103 RESID 5 (N): HA 4.650 4.650 4.651 -0.001 RESID 5 (N): H 8.420 8.420 8.074 0.346 RESID 6 (K): HA 4.620 4.620 4.273 0.347 RESID 6 (K): H 8.090 8.090 7.243 0.847 RESID 7 (P): HA 4.320 4.320 4.473 -0.153 RESID 8 (R): HA 4.250 4.250 4.345 -0.095 RESID 8 (R): H 8.430 8.430 7.812 0.618 RESID 9 (R): HA 4.620 4.620 4.662 -0.042 RESID 9 (R): H 8.290 8.290 7.466 0.824 RESID 10 (P): HA 4.380 4.380 4.239 0.141 RESID 11 (Y): HA 4.590 4.590 4.299 0.291 RESID 11 (Y): H 7.990 7.990 8.423 -0.433 RESID 12 (I): HA 4.170 4.170 4.233 -0.063 RESID 12 (I): H 7.900 7.900 8.095 -0.195 N HA C CA CB H RESID 3 (Y): ----- -0.203 ----- ----- ----- 0.011 RESID 4 (E): ----- 0.040 ----- ----- ----- -0.103 RESID 5 (N): ----- -0.001 ----- ----- ----- 0.346 RESID 6 (K): ----- 0.347 ----- ----- ----- 0.847 RESID 7 (P): ----- -0.153 ----- ----- ----- ----- RESID 8 (R): ----- -0.095 ----- ----- ----- 0.618 RESID 9 (R): ----- -0.042 ----- ----- ----- 0.824 RESID 10 (P): ----- 0.141 ----- ----- ----- ----- RESID 11 (Y): ----- 0.291 ----- ----- ----- -0.433 RESID 12 (I): ----- -0.063 ----- ----- ----- -0.195 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 11 Average Difference: -0.003 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 9 Average Difference: -0.246 +/- 0.458 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.558 -0.288 RESID 2 (L): H 8.220 8.220 8.467 -0.247 RESID 3 (Y): HA 4.590 4.590 4.624 -0.034 RESID 3 (Y): H 8.190 8.190 8.380 -0.190 RESID 4 (E): HA 4.240 4.240 4.236 0.004 RESID 4 (E): H 8.270 8.270 8.122 0.148 RESID 5 (N): HA 4.650 4.650 4.566 0.084 RESID 5 (N): H 8.420 8.420 8.096 0.324 RESID 6 (K): HA 4.620 4.620 4.378 0.242 RESID 6 (K): H 8.090 8.090 7.583 0.507 RESID 7 (P): HA 4.320 4.320 4.657 -0.337 RESID 8 (R): HA 4.250 4.250 4.347 -0.097 RESID 8 (R): H 8.430 8.430 8.101 0.329 RESID 9 (R): HA 4.620 4.620 4.830 -0.210 RESID 9 (R): H 8.290 8.290 7.356 0.934 RESID 10 (P): HA 4.380 4.380 4.395 -0.015 RESID 11 (Y): HA 4.590 4.590 4.173 0.417 RESID 11 (Y): H 7.990 7.990 7.932 0.058 RESID 12 (I): HA 4.170 4.170 3.599 0.571 RESID 12 (I): H 7.900 7.900 8.072 -0.172 N HA C CA CB H RESID 3 (Y): ----- -0.034 ----- ----- ----- -0.190 RESID 4 (E): ----- 0.004 ----- ----- ----- 0.148 RESID 5 (N): ----- 0.084 ----- ----- ----- 0.324 RESID 6 (K): ----- 0.242 ----- ----- ----- 0.507 RESID 7 (P): ----- -0.337 ----- ----- ----- ----- RESID 8 (R): ----- -0.097 ----- ----- ----- 0.329 RESID 9 (R): ----- -0.210 ----- ----- ----- 0.934 RESID 10 (P): ----- -0.015 ----- ----- ----- ----- RESID 11 (Y): ----- 0.417 ----- ----- ----- 0.058 RESID 12 (I): ----- 0.571 ----- ----- ----- -0.172 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 11 Average Difference: -0.031 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 9 Average Difference: -0.188 +/- 0.384 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.396 -0.126 RESID 2 (L): H 8.220 8.220 7.773 0.447 RESID 3 (Y): HA 4.590 4.590 4.669 -0.079 RESID 3 (Y): H 8.190 8.190 8.552 -0.362 RESID 4 (E): HA 4.240 4.240 4.042 0.198 RESID 4 (E): H 8.270 8.270 7.895 0.375 RESID 5 (N): HA 4.650 4.650 4.745 -0.095 RESID 5 (N): H 8.420 8.420 7.519 0.901 RESID 6 (K): HA 4.620 4.620 4.659 -0.039 RESID 6 (K): H 8.090 8.090 7.342 0.748 RESID 7 (P): HA 4.320 4.320 4.469 -0.149 RESID 8 (R): HA 4.250 4.250 4.289 -0.039 RESID 8 (R): H 8.430 8.430 8.178 0.252 RESID 9 (R): HA 4.620 4.620 4.714 -0.094 RESID 9 (R): H 8.290 8.290 7.589 0.701 RESID 10 (P): HA 4.380 4.380 4.529 -0.149 RESID 11 (Y): HA 4.590 4.590 4.239 0.351 RESID 11 (Y): H 7.990 7.990 8.383 -0.393 RESID 12 (I): HA 4.170 4.170 3.849 0.321 RESID 12 (I): H 7.900 7.900 8.179 -0.279 N HA C CA CB H RESID 3 (Y): ----- -0.079 ----- ----- ----- -0.362 RESID 4 (E): ----- 0.198 ----- ----- ----- 0.375 RESID 5 (N): ----- -0.095 ----- ----- ----- 0.901 RESID 6 (K): ----- -0.039 ----- ----- ----- 0.748 RESID 7 (P): ----- -0.149 ----- ----- ----- ----- RESID 8 (R): ----- -0.039 ----- ----- ----- 0.252 RESID 9 (R): ----- -0.094 ----- ----- ----- 0.701 RESID 10 (P): ----- -0.149 ----- ----- ----- ----- RESID 11 (Y): ----- 0.351 ----- ----- ----- -0.393 RESID 12 (I): ----- 0.321 ----- ----- ----- -0.279 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 11 Average Difference: -0.009 +/- 0.188 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: 0.541 ppm Count: 9 Average Difference: -0.266 +/- 0.499 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.410 -0.140 RESID 2 (L): H 8.220 8.220 7.927 0.293 RESID 3 (Y): HA 4.590 4.590 4.581 0.009 RESID 3 (Y): H 8.190 8.190 8.351 -0.161 RESID 4 (E): HA 4.240 4.240 4.353 -0.113 RESID 4 (E): H 8.270 8.270 8.455 -0.185 RESID 5 (N): HA 4.650 4.650 4.818 -0.168 RESID 5 (N): H 8.420 8.420 8.009 0.411 RESID 6 (K): HA 4.620 4.620 4.511 0.109 RESID 6 (K): H 8.090 8.090 7.604 0.486 RESID 7 (P): HA 4.320 4.320 4.568 -0.248 RESID 8 (R): HA 4.250 4.250 4.400 -0.150 RESID 8 (R): H 8.430 8.430 7.793 0.637 RESID 9 (R): HA 4.620 4.620 4.710 -0.090 RESID 9 (R): H 8.290 8.290 7.508 0.782 RESID 10 (P): HA 4.380 4.380 4.524 -0.144 RESID 11 (Y): HA 4.590 4.590 4.245 0.345 RESID 11 (Y): H 7.990 7.990 8.388 -0.398 RESID 12 (I): HA 4.170 4.170 4.047 0.123 RESID 12 (I): H 7.900 7.900 8.245 -0.345 N HA C CA CB H RESID 3 (Y): ----- 0.009 ----- ----- ----- -0.161 RESID 4 (E): ----- -0.113 ----- ----- ----- -0.185 RESID 5 (N): ----- -0.168 ----- ----- ----- 0.411 RESID 6 (K): ----- 0.109 ----- ----- ----- 0.486 RESID 7 (P): ----- -0.248 ----- ----- ----- ----- RESID 8 (R): ----- -0.150 ----- ----- ----- 0.637 RESID 9 (R): ----- -0.090 ----- ----- ----- 0.782 RESID 10 (P): ----- -0.144 ----- ----- ----- ----- RESID 11 (Y): ----- 0.345 ----- ----- ----- -0.398 RESID 12 (I): ----- 0.123 ----- ----- ----- -0.345 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.170 ppm Count: 11 Average Difference: 0.042 +/- 0.173 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: 0.453 ppm Count: 9 Average Difference: -0.169 +/- 0.446 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.384 -0.114 RESID 2 (L): H 8.220 8.220 7.794 0.426 RESID 3 (Y): HA 4.590 4.590 4.657 -0.067 RESID 3 (Y): H 8.190 8.190 8.219 -0.029 RESID 4 (E): HA 4.240 4.240 4.200 0.040 RESID 4 (E): H 8.270 8.270 8.614 -0.344 RESID 5 (N): HA 4.650 4.650 4.641 0.009 RESID 5 (N): H 8.420 8.420 7.743 0.677 RESID 6 (K): HA 4.620 4.620 4.486 0.134 RESID 6 (K): H 8.090 8.090 7.077 1.013 RESID 7 (P): HA 4.320 4.320 4.405 -0.085 RESID 8 (R): HA 4.250 4.250 4.280 -0.030 RESID 8 (R): H 8.430 8.430 7.875 0.555 RESID 9 (R): HA 4.620 4.620 4.705 -0.085 RESID 9 (R): H 8.290 8.290 7.680 0.610 RESID 10 (P): HA 4.380 4.380 4.368 0.012 RESID 11 (Y): HA 4.590 4.590 4.141 0.449 RESID 11 (Y): H 7.990 7.990 8.190 -0.200 RESID 12 (I): HA 4.170 4.170 4.331 -0.161 RESID 12 (I): H 7.900 7.900 7.689 0.211 N HA C CA CB H RESID 3 (Y): ----- -0.067 ----- ----- ----- -0.029 RESID 4 (E): ----- 0.040 ----- ----- ----- -0.344 RESID 5 (N): ----- 0.009 ----- ----- ----- 0.677 RESID 6 (K): ----- 0.134 ----- ----- ----- 1.013 RESID 7 (P): ----- -0.085 ----- ----- ----- ----- RESID 8 (R): ----- -0.030 ----- ----- ----- 0.555 RESID 9 (R): ----- -0.085 ----- ----- ----- 0.610 RESID 10 (P): ----- 0.012 ----- ----- ----- ----- RESID 11 (Y): ----- 0.449 ----- ----- ----- -0.200 RESID 12 (I): ----- -0.161 ----- ----- ----- 0.211 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.160 ppm Count: 11 Average Difference: -0.009 +/- 0.167 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: 0.532 ppm Count: 9 Average Difference: -0.324 +/- 0.448 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.285 -0.015 RESID 2 (L): H 8.220 8.220 7.742 0.478 RESID 3 (Y): HA 4.590 4.590 4.721 -0.131 RESID 3 (Y): H 8.190 8.190 8.291 -0.101 RESID 4 (E): HA 4.240 4.240 4.440 -0.200 RESID 4 (E): H 8.270 8.270 8.672 -0.402 RESID 5 (N): HA 4.650 4.650 4.808 -0.158 RESID 5 (N): H 8.420 8.420 8.207 0.213 RESID 6 (K): HA 4.620 4.620 4.425 0.195 RESID 6 (K): H 8.090 8.090 7.770 0.320 RESID 7 (P): HA 4.320 4.320 4.634 -0.314 RESID 8 (R): HA 4.250 4.250 4.292 -0.042 RESID 8 (R): H 8.430 8.430 7.982 0.448 RESID 9 (R): HA 4.620 4.620 4.683 -0.063 RESID 9 (R): H 8.290 8.290 7.587 0.703 RESID 10 (P): HA 4.380 4.380 4.469 -0.089 RESID 11 (Y): HA 4.590 4.590 4.231 0.359 RESID 11 (Y): H 7.990 7.990 8.185 -0.195 RESID 12 (I): HA 4.170 4.170 3.981 0.189 RESID 12 (I): H 7.900 7.900 8.227 -0.327 N HA C CA CB H RESID 3 (Y): ----- -0.131 ----- ----- ----- -0.101 RESID 4 (E): ----- -0.200 ----- ----- ----- -0.402 RESID 5 (N): ----- -0.158 ----- ----- ----- 0.213 RESID 6 (K): ----- 0.195 ----- ----- ----- 0.320 RESID 7 (P): ----- -0.314 ----- ----- ----- ----- RESID 8 (R): ----- -0.042 ----- ----- ----- 0.448 RESID 9 (R): ----- -0.063 ----- ----- ----- 0.703 RESID 10 (P): ----- -0.089 ----- ----- ----- ----- RESID 11 (Y): ----- 0.359 ----- ----- ----- -0.195 RESID 12 (I): ----- 0.189 ----- ----- ----- -0.327 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 11 Average Difference: 0.025 +/- 0.198 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: 0.393 ppm Count: 9 Average Difference: -0.126 +/- 0.395 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.363 -0.093 RESID 2 (L): H 8.220 8.220 7.868 0.352 RESID 3 (Y): HA 4.590 4.590 4.739 -0.149 RESID 3 (Y): H 8.190 8.190 8.133 0.057 RESID 4 (E): HA 4.240 4.240 4.327 -0.087 RESID 4 (E): H 8.270 8.270 8.489 -0.219 RESID 5 (N): HA 4.650 4.650 4.695 -0.045 RESID 5 (N): H 8.420 8.420 7.934 0.486 RESID 6 (K): HA 4.620 4.620 4.378 0.242 RESID 6 (K): H 8.090 8.090 7.410 0.680 RESID 7 (P): HA 4.320 4.320 4.655 -0.335 RESID 8 (R): HA 4.250 4.250 4.342 -0.092 RESID 8 (R): H 8.430 8.430 7.994 0.436 RESID 9 (R): HA 4.620 4.620 4.728 -0.108 RESID 9 (R): H 8.290 8.290 7.578 0.712 RESID 10 (P): HA 4.380 4.380 4.332 0.048 RESID 11 (Y): HA 4.590 4.590 4.303 0.287 RESID 11 (Y): H 7.990 7.990 8.267 -0.277 RESID 12 (I): HA 4.170 4.170 4.181 -0.011 RESID 12 (I): H 7.900 7.900 8.103 -0.203 N HA C CA CB H RESID 3 (Y): ----- -0.149 ----- ----- ----- 0.057 RESID 4 (E): ----- -0.087 ----- ----- ----- -0.219 RESID 5 (N): ----- -0.045 ----- ----- ----- 0.486 RESID 6 (K): ----- 0.242 ----- ----- ----- 0.680 RESID 7 (P): ----- -0.335 ----- ----- ----- ----- RESID 8 (R): ----- -0.092 ----- ----- ----- 0.436 RESID 9 (R): ----- -0.108 ----- ----- ----- 0.712 RESID 10 (P): ----- 0.048 ----- ----- ----- ----- RESID 11 (Y): ----- 0.287 ----- ----- ----- -0.277 RESID 12 (I): ----- -0.011 ----- ----- ----- -0.203 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 11 Average Difference: 0.031 +/- 0.175 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: 0.433 ppm Count: 9 Average Difference: -0.225 +/- 0.393 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.601 -0.331 RESID 2 (L): H 8.220 8.220 8.377 -0.157 RESID 3 (Y): HA 4.590 4.590 4.613 -0.023 RESID 3 (Y): H 8.190 8.190 8.275 -0.085 RESID 4 (E): HA 4.240 4.240 4.238 0.002 RESID 4 (E): H 8.270 8.270 8.424 -0.154 RESID 5 (N): HA 4.650 4.650 4.574 0.076 RESID 5 (N): H 8.420 8.420 7.829 0.591 RESID 6 (K): HA 4.620 4.620 4.301 0.319 RESID 6 (K): H 8.090 8.090 7.394 0.696 RESID 7 (P): HA 4.320 4.320 4.651 -0.331 RESID 8 (R): HA 4.250 4.250 4.382 -0.132 RESID 8 (R): H 8.430 8.430 8.015 0.415 RESID 9 (R): HA 4.620 4.620 4.730 -0.110 RESID 9 (R): H 8.290 8.290 7.467 0.823 RESID 10 (P): HA 4.380 4.380 4.568 -0.188 RESID 11 (Y): HA 4.590 4.590 4.160 0.430 RESID 11 (Y): H 7.990 7.990 8.448 -0.458 RESID 12 (I): HA 4.170 4.170 4.229 -0.059 RESID 12 (I): H 7.900 7.900 7.772 0.128 N HA C CA CB H RESID 3 (Y): ----- -0.023 ----- ----- ----- -0.085 RESID 4 (E): ----- 0.002 ----- ----- ----- -0.154 RESID 5 (N): ----- 0.076 ----- ----- ----- 0.591 RESID 6 (K): ----- 0.319 ----- ----- ----- 0.696 RESID 7 (P): ----- -0.331 ----- ----- ----- ----- RESID 8 (R): ----- -0.132 ----- ----- ----- 0.415 RESID 9 (R): ----- -0.110 ----- ----- ----- 0.823 RESID 10 (P): ----- -0.188 ----- ----- ----- ----- RESID 11 (Y): ----- 0.430 ----- ----- ----- -0.458 RESID 12 (I): ----- -0.059 ----- ----- ----- 0.128 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 11 Average Difference: 0.032 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 9 Average Difference: -0.200 +/- 0.448 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.664 -0.394 RESID 2 (L): H 8.220 8.220 8.090 0.130 RESID 3 (Y): HA 4.590 4.590 4.479 0.111 RESID 3 (Y): H 8.190 8.190 8.518 -0.328 RESID 4 (E): HA 4.240 4.240 4.186 0.054 RESID 4 (E): H 8.270 8.270 7.857 0.413 RESID 5 (N): HA 4.650 4.650 4.586 0.064 RESID 5 (N): H 8.420 8.420 7.620 0.800 RESID 6 (K): HA 4.620 4.620 4.373 0.247 RESID 6 (K): H 8.090 8.090 7.781 0.309 RESID 7 (P): HA 4.320 4.320 4.527 -0.207 RESID 8 (R): HA 4.250 4.250 4.395 -0.145 RESID 8 (R): H 8.430 8.430 7.459 0.971 RESID 9 (R): HA 4.620 4.620 4.676 -0.056 RESID 9 (R): H 8.290 8.290 7.443 0.847 RESID 10 (P): HA 4.380 4.380 4.739 -0.359 RESID 11 (Y): HA 4.590 4.590 4.187 0.403 RESID 11 (Y): H 7.990 7.990 8.331 -0.341 RESID 12 (I): HA 4.170 4.170 4.322 -0.152 RESID 12 (I): H 7.900 7.900 7.762 0.138 N HA C CA CB H RESID 3 (Y): ----- 0.111 ----- ----- ----- -0.328 RESID 4 (E): ----- 0.054 ----- ----- ----- 0.413 RESID 5 (N): ----- 0.064 ----- ----- ----- 0.800 RESID 6 (K): ----- 0.247 ----- ----- ----- 0.309 RESID 7 (P): ----- -0.207 ----- ----- ----- ----- RESID 8 (R): ----- -0.145 ----- ----- ----- 0.971 RESID 9 (R): ----- -0.056 ----- ----- ----- 0.847 RESID 10 (P): ----- -0.359 ----- ----- ----- ----- RESID 11 (Y): ----- 0.403 ----- ----- ----- -0.341 RESID 12 (I): ----- -0.152 ----- ----- ----- 0.138 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 11 Average Difference: 0.039 +/- 0.245 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: 0.560 ppm Count: 9 Average Difference: -0.326 +/- 0.483 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.743 -0.473 RESID 2 (L): H 8.220 8.220 8.915 -0.695 RESID 3 (Y): HA 4.590 4.590 4.494 0.096 RESID 3 (Y): H 8.190 8.190 8.617 -0.427 RESID 4 (E): HA 4.240 4.240 4.223 0.017 RESID 4 (E): H 8.270 8.270 7.870 0.400 RESID 5 (N): HA 4.650 4.650 4.631 0.019 RESID 5 (N): H 8.420 8.420 7.910 0.510 RESID 6 (K): HA 4.620 4.620 4.393 0.227 RESID 6 (K): H 8.090 8.090 7.763 0.327 RESID 7 (P): HA 4.320 4.320 4.724 -0.404 RESID 8 (R): HA 4.250 4.250 4.280 -0.030 RESID 8 (R): H 8.430 8.430 8.021 0.409 RESID 9 (R): HA 4.620 4.620 4.690 -0.070 RESID 9 (R): H 8.290 8.290 7.694 0.596 RESID 10 (P): HA 4.380 4.380 4.597 -0.217 RESID 11 (Y): HA 4.590 4.590 4.162 0.428 RESID 11 (Y): H 7.990 7.990 8.547 -0.557 RESID 12 (I): HA 4.170 4.170 3.901 0.269 RESID 12 (I): H 7.900 7.900 8.155 -0.255 N HA C CA CB H RESID 3 (Y): ----- 0.096 ----- ----- ----- -0.427 RESID 4 (E): ----- 0.017 ----- ----- ----- 0.400 RESID 5 (N): ----- 0.019 ----- ----- ----- 0.510 RESID 6 (K): ----- 0.227 ----- ----- ----- 0.327 RESID 7 (P): ----- -0.404 ----- ----- ----- ----- RESID 8 (R): ----- -0.030 ----- ----- ----- 0.409 RESID 9 (R): ----- -0.070 ----- ----- ----- 0.596 RESID 10 (P): ----- -0.217 ----- ----- ----- ----- RESID 11 (Y): ----- 0.428 ----- ----- ----- -0.557 RESID 12 (I): ----- 0.269 ----- ----- ----- -0.255 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 11 Average Difference: 0.012 +/- 0.275 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: 0.482 ppm Count: 9 Average Difference: -0.034 +/- 0.510 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.494 -0.224 RESID 2 (L): H 8.220 8.220 8.226 -0.006 RESID 3 (Y): HA 4.590 4.590 4.740 -0.150 RESID 3 (Y): H 8.190 8.190 8.004 0.186 RESID 4 (E): HA 4.240 4.240 4.320 -0.080 RESID 4 (E): H 8.270 8.270 8.695 -0.425 RESID 5 (N): HA 4.650 4.650 4.682 -0.032 RESID 5 (N): H 8.420 8.420 7.562 0.858 RESID 6 (K): HA 4.620 4.620 4.407 0.213 RESID 6 (K): H 8.090 8.090 7.613 0.477 RESID 7 (P): HA 4.320 4.320 4.533 -0.213 RESID 8 (R): HA 4.250 4.250 4.437 -0.187 RESID 8 (R): H 8.430 8.430 7.814 0.616 RESID 9 (R): HA 4.620 4.620 4.732 -0.112 RESID 9 (R): H 8.290 8.290 7.390 0.900 RESID 10 (P): HA 4.380 4.380 4.294 0.086 RESID 11 (Y): HA 4.590 4.590 4.113 0.477 RESID 11 (Y): H 7.990 7.990 8.299 -0.309 RESID 12 (I): HA 4.170 4.170 4.085 0.085 RESID 12 (I): H 7.900 7.900 7.645 0.255 N HA C CA CB H RESID 3 (Y): ----- -0.150 ----- ----- ----- 0.186 RESID 4 (E): ----- -0.080 ----- ----- ----- -0.425 RESID 5 (N): ----- -0.032 ----- ----- ----- 0.858 RESID 6 (K): ----- 0.213 ----- ----- ----- 0.477 RESID 7 (P): ----- -0.213 ----- ----- ----- ----- RESID 8 (R): ----- -0.187 ----- ----- ----- 0.616 RESID 9 (R): ----- -0.112 ----- ----- ----- 0.900 RESID 10 (P): ----- 0.086 ----- ----- ----- ----- RESID 11 (Y): ----- 0.477 ----- ----- ----- -0.309 RESID 12 (I): ----- 0.085 ----- ----- ----- 0.255 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 11 Average Difference: 0.012 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 9 Average Difference: -0.284 +/- 0.475 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.496 -0.226 RESID 2 (L): H 8.220 8.220 8.094 0.126 RESID 3 (Y): HA 4.590 4.590 4.718 -0.128 RESID 3 (Y): H 8.190 8.190 8.108 0.082 RESID 4 (E): HA 4.240 4.240 4.236 0.004 RESID 4 (E): H 8.270 8.270 8.751 -0.481 RESID 5 (N): HA 4.650 4.650 4.666 -0.016 RESID 5 (N): H 8.420 8.420 7.328 1.092 RESID 6 (K): HA 4.620 4.620 4.388 0.232 RESID 6 (K): H 8.090 8.090 7.350 0.740 RESID 7 (P): HA 4.320 4.320 4.323 -0.003 RESID 8 (R): HA 4.250 4.250 4.272 -0.022 RESID 8 (R): H 8.430 8.430 8.172 0.258 RESID 9 (R): HA 4.620 4.620 4.797 -0.177 RESID 9 (R): H 8.290 8.290 7.722 0.568 RESID 10 (P): HA 4.380 4.380 4.347 0.033 RESID 11 (Y): HA 4.590 4.590 4.311 0.279 RESID 11 (Y): H 7.990 7.990 8.331 -0.341 RESID 12 (I): HA 4.170 4.170 4.146 0.024 RESID 12 (I): H 7.900 7.900 7.650 0.250 N HA C CA CB H RESID 3 (Y): ----- -0.128 ----- ----- ----- 0.082 RESID 4 (E): ----- 0.004 ----- ----- ----- -0.481 RESID 5 (N): ----- -0.016 ----- ----- ----- 1.092 RESID 6 (K): ----- 0.232 ----- ----- ----- 0.740 RESID 7 (P): ----- -0.003 ----- ----- ----- ----- RESID 8 (R): ----- -0.022 ----- ----- ----- 0.258 RESID 9 (R): ----- -0.177 ----- ----- ----- 0.568 RESID 10 (P): ----- 0.033 ----- ----- ----- ----- RESID 11 (Y): ----- 0.279 ----- ----- ----- -0.341 RESID 12 (I): ----- 0.024 ----- ----- ----- 0.250 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.146 ppm Count: 11 Average Difference: 0.000 +/- 0.153 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: 0.533 ppm Count: 9 Average Difference: -0.255 +/- 0.497 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.488 -0.218 RESID 2 (L): H 8.220 8.220 8.099 0.121 RESID 3 (Y): HA 4.590 4.590 4.661 -0.071 RESID 3 (Y): H 8.190 8.190 8.288 -0.098 RESID 4 (E): HA 4.240 4.240 4.219 0.021 RESID 4 (E): H 8.270 8.270 7.863 0.407 RESID 5 (N): HA 4.650 4.650 4.520 0.130 RESID 5 (N): H 8.420 8.420 8.018 0.402 RESID 6 (K): HA 4.620 4.620 4.247 0.373 RESID 6 (K): H 8.090 8.090 7.950 0.140 RESID 7 (P): HA 4.320 4.320 4.500 -0.180 RESID 8 (R): HA 4.250 4.250 4.420 -0.170 RESID 8 (R): H 8.430 8.430 7.489 0.941 RESID 9 (R): HA 4.620 4.620 4.655 -0.035 RESID 9 (R): H 8.290 8.290 7.333 0.957 RESID 10 (P): HA 4.380 4.380 4.459 -0.079 RESID 11 (Y): HA 4.590 4.590 4.177 0.413 RESID 11 (Y): H 7.990 7.990 8.141 -0.151 RESID 12 (I): HA 4.170 4.170 4.233 -0.063 RESID 12 (I): H 7.900 7.900 8.017 -0.117 N HA C CA CB H RESID 3 (Y): ----- -0.071 ----- ----- ----- -0.098 RESID 4 (E): ----- 0.021 ----- ----- ----- 0.407 RESID 5 (N): ----- 0.130 ----- ----- ----- 0.402 RESID 6 (K): ----- 0.373 ----- ----- ----- 0.140 RESID 7 (P): ----- -0.180 ----- ----- ----- ----- RESID 8 (R): ----- -0.170 ----- ----- ----- 0.941 RESID 9 (R): ----- -0.035 ----- ----- ----- 0.957 RESID 10 (P): ----- -0.079 ----- ----- ----- ----- RESID 11 (Y): ----- 0.413 ----- ----- ----- -0.151 RESID 12 (I): ----- -0.063 ----- ----- ----- -0.117 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 11 Average Difference: -0.011 +/- 0.212 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: 0.496 ppm Count: 9 Average Difference: -0.289 +/- 0.427 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.623 -0.353 RESID 2 (L): H 8.220 8.220 8.748 -0.528 RESID 3 (Y): HA 4.590 4.590 4.491 0.099 RESID 3 (Y): H 8.190 8.190 8.566 -0.376 RESID 4 (E): HA 4.240 4.240 4.207 0.033 RESID 4 (E): H 8.270 8.270 7.762 0.508 RESID 5 (N): HA 4.650 4.650 4.542 0.108 RESID 5 (N): H 8.420 8.420 7.608 0.812 RESID 6 (K): HA 4.620 4.620 4.314 0.306 RESID 6 (K): H 8.090 8.090 7.851 0.239 RESID 7 (P): HA 4.320 4.320 4.607 -0.287 RESID 8 (R): HA 4.250 4.250 4.273 -0.023 RESID 8 (R): H 8.430 8.430 8.109 0.321 RESID 9 (R): HA 4.620 4.620 4.702 -0.082 RESID 9 (R): H 8.290 8.290 7.234 1.056 RESID 10 (P): HA 4.380 4.380 4.420 -0.040 RESID 11 (Y): HA 4.590 4.590 4.219 0.371 RESID 11 (Y): H 7.990 7.990 8.257 -0.267 RESID 12 (I): HA 4.170 4.170 3.986 0.184 RESID 12 (I): H 7.900 7.900 8.267 -0.367 N HA C CA CB H RESID 3 (Y): ----- 0.099 ----- ----- ----- -0.376 RESID 4 (E): ----- 0.033 ----- ----- ----- 0.508 RESID 5 (N): ----- 0.108 ----- ----- ----- 0.812 RESID 6 (K): ----- 0.306 ----- ----- ----- 0.239 RESID 7 (P): ----- -0.287 ----- ----- ----- ----- RESID 8 (R): ----- -0.023 ----- ----- ----- 0.321 RESID 9 (R): ----- -0.082 ----- ----- ----- 1.056 RESID 10 (P): ----- -0.040 ----- ----- ----- ----- RESID 11 (Y): ----- 0.371 ----- ----- ----- -0.267 RESID 12 (I): ----- 0.184 ----- ----- ----- -0.367 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 11 Average Difference: -0.029 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 9 Average Difference: -0.155 +/- 0.570 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.636 -0.366 RESID 2 (L): H 8.220 8.220 8.346 -0.126 RESID 3 (Y): HA 4.590 4.590 4.577 0.013 RESID 3 (Y): H 8.190 8.190 8.364 -0.174 RESID 4 (E): HA 4.240 4.240 4.228 0.012 RESID 4 (E): H 8.270 8.270 8.347 -0.077 RESID 5 (N): HA 4.650 4.650 4.575 0.075 RESID 5 (N): H 8.420 8.420 7.140 1.280 RESID 6 (K): HA 4.620 4.620 4.371 0.249 RESID 6 (K): H 8.090 8.090 7.421 0.669 RESID 7 (P): HA 4.320 4.320 4.678 -0.358 RESID 8 (R): HA 4.250 4.250 4.300 -0.050 RESID 8 (R): H 8.430 8.430 8.196 0.234 RESID 9 (R): HA 4.620 4.620 4.676 -0.056 RESID 9 (R): H 8.290 8.290 7.586 0.704 RESID 10 (P): HA 4.380 4.380 4.470 -0.090 RESID 11 (Y): HA 4.590 4.590 4.247 0.343 RESID 11 (Y): H 7.990 7.990 8.426 -0.436 RESID 12 (I): HA 4.170 4.170 3.852 0.318 RESID 12 (I): H 7.900 7.900 8.300 -0.400 N HA C CA CB H RESID 3 (Y): ----- 0.013 ----- ----- ----- -0.174 RESID 4 (E): ----- 0.012 ----- ----- ----- -0.077 RESID 5 (N): ----- 0.075 ----- ----- ----- 1.280 RESID 6 (K): ----- 0.249 ----- ----- ----- 0.669 RESID 7 (P): ----- -0.358 ----- ----- ----- ----- RESID 8 (R): ----- -0.050 ----- ----- ----- 0.234 RESID 9 (R): ----- -0.056 ----- ----- ----- 0.704 RESID 10 (P): ----- -0.090 ----- ----- ----- ----- RESID 11 (Y): ----- 0.343 ----- ----- ----- -0.436 RESID 12 (I): ----- 0.318 ----- ----- ----- -0.400 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 11 Average Difference: -0.008 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 9 Average Difference: -0.186 +/- 0.584 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.555 -0.285 RESID 2 (L): H 8.220 8.220 7.989 0.231 RESID 3 (Y): HA 4.590 4.590 4.560 0.030 RESID 3 (Y): H 8.190 8.190 8.367 -0.177 RESID 4 (E): HA 4.240 4.240 4.270 -0.030 RESID 4 (E): H 8.270 8.270 8.398 -0.128 RESID 5 (N): HA 4.650 4.650 4.690 -0.040 RESID 5 (N): H 8.420 8.420 7.813 0.607 RESID 6 (K): HA 4.620 4.620 4.432 0.188 RESID 6 (K): H 8.090 8.090 7.343 0.747 RESID 7 (P): HA 4.320 4.320 4.321 -0.001 RESID 8 (R): HA 4.250 4.250 4.314 -0.064 RESID 8 (R): H 8.430 8.430 7.694 0.736 RESID 9 (R): HA 4.620 4.620 4.809 -0.189 RESID 9 (R): H 8.290 8.290 7.932 0.358 RESID 10 (P): HA 4.380 4.380 4.474 -0.094 RESID 11 (Y): HA 4.590 4.590 4.152 0.438 RESID 11 (Y): H 7.990 7.990 8.420 -0.430 RESID 12 (I): HA 4.170 4.170 4.264 -0.094 RESID 12 (I): H 7.900 7.900 7.647 0.253 N HA C CA CB H RESID 3 (Y): ----- 0.030 ----- ----- ----- -0.177 RESID 4 (E): ----- -0.030 ----- ----- ----- -0.128 RESID 5 (N): ----- -0.040 ----- ----- ----- 0.607 RESID 6 (K): ----- 0.188 ----- ----- ----- 0.747 RESID 7 (P): ----- -0.001 ----- ----- ----- ----- RESID 8 (R): ----- -0.064 ----- ----- ----- 0.736 RESID 9 (R): ----- -0.189 ----- ----- ----- 0.358 RESID 10 (P): ----- -0.094 ----- ----- ----- ----- RESID 11 (Y): ----- 0.438 ----- ----- ----- -0.430 RESID 12 (I): ----- -0.094 ----- ----- ----- 0.253 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 11 Average Difference: 0.013 +/- 0.192 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: 0.465 ppm Count: 9 Average Difference: -0.244 +/- 0.420 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.495 -0.225 RESID 2 (L): H 8.220 8.220 7.922 0.298 RESID 3 (Y): HA 4.590 4.590 4.793 -0.203 RESID 3 (Y): H 8.190 8.190 8.179 0.011 RESID 4 (E): HA 4.240 4.240 4.200 0.040 RESID 4 (E): H 8.270 8.270 8.373 -0.103 RESID 5 (N): HA 4.650 4.650 4.651 -0.001 RESID 5 (N): H 8.420 8.420 8.074 0.346 RESID 6 (K): HA 4.620 4.620 4.273 0.347 RESID 6 (K): H 8.090 8.090 7.243 0.847 RESID 7 (P): HA 4.320 4.320 4.473 -0.153 RESID 8 (R): HA 4.250 4.250 4.345 -0.095 RESID 8 (R): H 8.430 8.430 7.812 0.618 RESID 9 (R): HA 4.620 4.620 4.662 -0.042 RESID 9 (R): H 8.290 8.290 7.466 0.824 RESID 10 (P): HA 4.380 4.380 4.239 0.141 RESID 11 (Y): HA 4.590 4.590 4.299 0.291 RESID 11 (Y): H 7.990 7.990 8.423 -0.433 RESID 12 (I): HA 4.170 4.170 4.233 -0.063 RESID 12 (I): H 7.900 7.900 8.095 -0.195 N HA C CA CB H RESID 3 (Y): ----- -0.203 ----- ----- ----- 0.011 RESID 4 (E): ----- 0.040 ----- ----- ----- -0.103 RESID 5 (N): ----- -0.001 ----- ----- ----- 0.346 RESID 6 (K): ----- 0.347 ----- ----- ----- 0.847 RESID 7 (P): ----- -0.153 ----- ----- ----- ----- RESID 8 (R): ----- -0.095 ----- ----- ----- 0.618 RESID 9 (R): ----- -0.042 ----- ----- ----- 0.824 RESID 10 (P): ----- 0.141 ----- ----- ----- ----- RESID 11 (Y): ----- 0.291 ----- ----- ----- -0.433 RESID 12 (I): ----- -0.063 ----- ----- ----- -0.195 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 11 Average Difference: -0.003 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 9 Average Difference: -0.246 +/- 0.458 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.558 -0.288 RESID 2 (L): H 8.220 8.220 8.467 -0.247 RESID 3 (Y): HA 4.590 4.590 4.624 -0.034 RESID 3 (Y): H 8.190 8.190 8.380 -0.190 RESID 4 (E): HA 4.240 4.240 4.236 0.004 RESID 4 (E): H 8.270 8.270 8.122 0.148 RESID 5 (N): HA 4.650 4.650 4.566 0.084 RESID 5 (N): H 8.420 8.420 8.096 0.324 RESID 6 (K): HA 4.620 4.620 4.378 0.242 RESID 6 (K): H 8.090 8.090 7.583 0.507 RESID 7 (P): HA 4.320 4.320 4.657 -0.337 RESID 8 (R): HA 4.250 4.250 4.347 -0.097 RESID 8 (R): H 8.430 8.430 8.101 0.329 RESID 9 (R): HA 4.620 4.620 4.830 -0.210 RESID 9 (R): H 8.290 8.290 7.356 0.934 RESID 10 (P): HA 4.380 4.380 4.395 -0.015 RESID 11 (Y): HA 4.590 4.590 4.173 0.417 RESID 11 (Y): H 7.990 7.990 7.932 0.058 RESID 12 (I): HA 4.170 4.170 3.599 0.571 RESID 12 (I): H 7.900 7.900 8.072 -0.172 N HA C CA CB H RESID 3 (Y): ----- -0.034 ----- ----- ----- -0.190 RESID 4 (E): ----- 0.004 ----- ----- ----- 0.148 RESID 5 (N): ----- 0.084 ----- ----- ----- 0.324 RESID 6 (K): ----- 0.242 ----- ----- ----- 0.507 RESID 7 (P): ----- -0.337 ----- ----- ----- ----- RESID 8 (R): ----- -0.097 ----- ----- ----- 0.329 RESID 9 (R): ----- -0.210 ----- ----- ----- 0.934 RESID 10 (P): ----- -0.015 ----- ----- ----- ----- RESID 11 (Y): ----- 0.417 ----- ----- ----- 0.058 RESID 12 (I): ----- 0.571 ----- ----- ----- -0.172 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 11 Average Difference: -0.031 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 9 Average Difference: -0.188 +/- 0.384 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.396 -0.126 RESID 2 (L): H 8.220 8.220 7.773 0.447 RESID 3 (Y): HA 4.590 4.590 4.669 -0.079 RESID 3 (Y): H 8.190 8.190 8.552 -0.362 RESID 4 (E): HA 4.240 4.240 4.042 0.198 RESID 4 (E): H 8.270 8.270 7.895 0.375 RESID 5 (N): HA 4.650 4.650 4.745 -0.095 RESID 5 (N): H 8.420 8.420 7.519 0.901 RESID 6 (K): HA 4.620 4.620 4.659 -0.039 RESID 6 (K): H 8.090 8.090 7.342 0.748 RESID 7 (P): HA 4.320 4.320 4.469 -0.149 RESID 8 (R): HA 4.250 4.250 4.289 -0.039 RESID 8 (R): H 8.430 8.430 8.178 0.252 RESID 9 (R): HA 4.620 4.620 4.714 -0.094 RESID 9 (R): H 8.290 8.290 7.589 0.701 RESID 10 (P): HA 4.380 4.380 4.529 -0.149 RESID 11 (Y): HA 4.590 4.590 4.239 0.351 RESID 11 (Y): H 7.990 7.990 8.383 -0.393 RESID 12 (I): HA 4.170 4.170 3.849 0.321 RESID 12 (I): H 7.900 7.900 8.179 -0.279 N HA C CA CB H RESID 3 (Y): ----- -0.079 ----- ----- ----- -0.362 RESID 4 (E): ----- 0.198 ----- ----- ----- 0.375 RESID 5 (N): ----- -0.095 ----- ----- ----- 0.901 RESID 6 (K): ----- -0.039 ----- ----- ----- 0.748 RESID 7 (P): ----- -0.149 ----- ----- ----- ----- RESID 8 (R): ----- -0.039 ----- ----- ----- 0.252 RESID 9 (R): ----- -0.094 ----- ----- ----- 0.701 RESID 10 (P): ----- -0.149 ----- ----- ----- ----- RESID 11 (Y): ----- 0.351 ----- ----- ----- -0.393 RESID 12 (I): ----- 0.321 ----- ----- ----- -0.279 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 11 Average Difference: -0.009 +/- 0.188 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: 0.541 ppm Count: 9 Average Difference: -0.266 +/- 0.499 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.641 -0.371 RESID 2 (L): H 8.220 8.220 7.939 0.281 RESID 3 (Y): HA 4.590 4.590 4.483 0.107 RESID 3 (Y): H 8.190 8.190 8.577 -0.387 RESID 4 (E): HA 4.240 4.240 4.253 -0.013 RESID 4 (E): H 8.270 8.270 7.675 0.595 RESID 5 (N): HA 4.650 4.650 4.608 0.042 RESID 5 (N): H 8.420 8.420 7.769 0.651 RESID 6 (K): HA 4.620 4.620 4.341 0.279 RESID 6 (K): H 8.090 8.090 8.152 -0.062 RESID 7 (P): HA 4.320 4.320 4.714 -0.394 RESID 8 (R): HA 4.250 4.250 4.275 -0.025 RESID 8 (R): H 8.430 8.430 7.876 0.554 RESID 9 (R): HA 4.620 4.620 4.748 -0.128 RESID 9 (R): H 8.290 8.290 7.754 0.536 RESID 10 (P): HA 4.380 4.380 4.633 -0.253 RESID 11 (Y): HA 4.590 4.590 4.148 0.442 RESID 11 (Y): H 7.990 7.990 8.681 -0.691 RESID 12 (I): HA 4.170 4.170 3.697 0.473 RESID 12 (I): H 7.900 7.900 7.213 0.687 N HA C CA CB H RESID 3 (Y): ----- 0.107 ----- ----- ----- -0.387 RESID 4 (E): ----- -0.013 ----- ----- ----- 0.595 RESID 5 (N): ----- 0.042 ----- ----- ----- 0.651 RESID 6 (K): ----- 0.279 ----- ----- ----- -0.062 RESID 7 (P): ----- -0.394 ----- ----- ----- ----- RESID 8 (R): ----- -0.025 ----- ----- ----- 0.554 RESID 9 (R): ----- -0.128 ----- ----- ----- 0.536 RESID 10 (P): ----- -0.253 ----- ----- ----- ----- RESID 11 (Y): ----- 0.442 ----- ----- ----- -0.691 RESID 12 (I): ----- 0.473 ----- ----- ----- 0.687 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 11 Average Difference: -0.015 +/- 0.297 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: 0.533 ppm Count: 9 Average Difference: -0.240 +/- 0.504 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.419 -0.149 RESID 2 (L): H 8.220 8.220 7.985 0.235 RESID 3 (Y): HA 4.590 4.590 4.761 -0.171 RESID 3 (Y): H 8.190 8.190 8.177 0.013 RESID 4 (E): HA 4.240 4.240 4.250 -0.010 RESID 4 (E): H 8.270 8.270 8.520 -0.250 RESID 5 (N): HA 4.650 4.650 4.592 0.058 RESID 5 (N): H 8.420 8.420 7.841 0.579 RESID 6 (K): HA 4.620 4.620 4.299 0.321 RESID 6 (K): H 8.090 8.090 7.303 0.787 RESID 7 (P): HA 4.320 4.320 4.654 -0.334 RESID 8 (R): HA 4.250 4.250 4.465 -0.215 RESID 8 (R): H 8.430 8.430 7.866 0.564 RESID 9 (R): HA 4.620 4.620 4.648 -0.028 RESID 9 (R): H 8.290 8.290 7.217 1.073 RESID 10 (P): HA 4.380 4.380 4.546 -0.166 RESID 11 (Y): HA 4.590 4.590 4.150 0.440 RESID 11 (Y): H 7.990 7.990 8.502 -0.512 RESID 12 (I): HA 4.170 4.170 4.225 -0.055 RESID 12 (I): H 7.900 7.900 8.171 -0.271 N HA C CA CB H RESID 3 (Y): ----- -0.171 ----- ----- ----- 0.013 RESID 4 (E): ----- -0.010 ----- ----- ----- -0.250 RESID 5 (N): ----- 0.058 ----- ----- ----- 0.579 RESID 6 (K): ----- 0.321 ----- ----- ----- 0.787 RESID 7 (P): ----- -0.334 ----- ----- ----- ----- RESID 8 (R): ----- -0.215 ----- ----- ----- 0.564 RESID 9 (R): ----- -0.028 ----- ----- ----- 1.073 RESID 10 (P): ----- -0.166 ----- ----- ----- ----- RESID 11 (Y): ----- 0.440 ----- ----- ----- -0.512 RESID 12 (I): ----- -0.055 ----- ----- ----- -0.271 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 11 Average Difference: 0.028 +/- 0.231 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: 0.566 ppm Count: 9 Average Difference: -0.247 +/- 0.540 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.729 -0.459 RESID 2 (L): H 8.220 8.220 8.114 0.106 RESID 3 (Y): HA 4.590 4.590 4.471 0.119 RESID 3 (Y): H 8.190 8.190 8.631 -0.441 RESID 4 (E): HA 4.240 4.240 4.126 0.114 RESID 4 (E): H 8.270 8.270 7.666 0.604 RESID 5 (N): HA 4.650 4.650 4.730 -0.080 RESID 5 (N): H 8.420 8.420 7.945 0.475 RESID 6 (K): HA 4.620 4.620 4.095 0.525 RESID 6 (K): H 8.090 8.090 7.623 0.467 RESID 7 (P): HA 4.320 4.320 4.470 -0.150 RESID 8 (R): HA 4.250 4.250 4.415 -0.165 RESID 8 (R): H 8.430 8.430 7.479 0.951 RESID 9 (R): HA 4.620 4.620 4.700 -0.080 RESID 9 (R): H 8.290 8.290 7.258 1.032 RESID 10 (P): HA 4.380 4.380 4.358 0.022 RESID 11 (Y): HA 4.590 4.590 4.197 0.393 RESID 11 (Y): H 7.990 7.990 7.884 0.106 RESID 12 (I): HA 4.170 4.170 4.409 -0.239 RESID 12 (I): H 7.900 7.900 7.521 0.379 N HA C CA CB H RESID 3 (Y): ----- 0.119 ----- ----- ----- -0.441 RESID 4 (E): ----- 0.114 ----- ----- ----- 0.604 RESID 5 (N): ----- -0.080 ----- ----- ----- 0.475 RESID 6 (K): ----- 0.525 ----- ----- ----- 0.467 RESID 7 (P): ----- -0.150 ----- ----- ----- ----- RESID 8 (R): ----- -0.165 ----- ----- ----- 0.951 RESID 9 (R): ----- -0.080 ----- ----- ----- 1.032 RESID 10 (P): ----- 0.022 ----- ----- ----- ----- RESID 11 (Y): ----- 0.393 ----- ----- ----- 0.106 RESID 12 (I): ----- -0.239 ----- ----- ----- 0.379 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: 11 Average Difference: 0.000 +/- 0.281 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: 0.591 ppm Count: 9 Average Difference: -0.409 +/- 0.452 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.544 -0.274 RESID 2 (L): H 8.220 8.220 7.938 0.282 RESID 3 (Y): HA 4.590 4.590 4.746 -0.156 RESID 3 (Y): H 8.190 8.190 8.492 -0.301 RESID 4 (E): HA 4.240 4.240 3.916 0.324 RESID 4 (E): H 8.270 8.270 7.767 0.503 RESID 5 (N): HA 4.650 4.650 4.711 -0.061 RESID 5 (N): H 8.420 8.420 8.178 0.242 RESID 6 (K): HA 4.620 4.620 4.600 0.020 RESID 6 (K): H 8.090 8.090 7.437 0.653 RESID 7 (P): HA 4.320 4.320 4.716 -0.396 RESID 8 (R): HA 4.250 4.250 4.333 -0.083 RESID 8 (R): H 8.430 8.430 7.997 0.433 RESID 9 (R): HA 4.620 4.620 4.753 -0.133 RESID 9 (R): H 8.290 8.290 7.836 0.454 RESID 10 (P): HA 4.380 4.380 4.585 -0.205 RESID 11 (Y): HA 4.590 4.590 4.181 0.409 RESID 11 (Y): H 7.990 7.990 8.623 -0.633 RESID 12 (I): HA 4.170 4.170 4.138 0.032 RESID 12 (I): H 7.900 7.900 7.788 0.112 N HA C CA CB H RESID 3 (Y): ----- -0.156 ----- ----- ----- -0.301 RESID 4 (E): ----- 0.324 ----- ----- ----- 0.503 RESID 5 (N): ----- -0.061 ----- ----- ----- 0.242 RESID 6 (K): ----- 0.020 ----- ----- ----- 0.653 RESID 7 (P): ----- -0.396 ----- ----- ----- ----- RESID 8 (R): ----- -0.083 ----- ----- ----- 0.433 RESID 9 (R): ----- -0.133 ----- ----- ----- 0.454 RESID 10 (P): ----- -0.205 ----- ----- ----- ----- RESID 11 (Y): ----- 0.409 ----- ----- ----- -0.633 RESID 12 (I): ----- 0.032 ----- ----- ----- 0.112 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 11 Average Difference: 0.048 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 9 Average Difference: -0.194 +/- 0.415 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.471 -0.201 RESID 2 (L): H 8.220 8.220 7.869 0.351 RESID 3 (Y): HA 4.590 4.590 4.551 0.039 RESID 3 (Y): H 8.190 8.190 8.311 -0.121 RESID 4 (E): HA 4.240 4.240 4.258 -0.018 RESID 4 (E): H 8.270 8.270 8.659 -0.389 RESID 5 (N): HA 4.650 4.650 4.601 0.049 RESID 5 (N): H 8.420 8.420 7.718 0.702 RESID 6 (K): HA 4.620 4.620 4.354 0.266 RESID 6 (K): H 8.090 8.090 7.234 0.856 RESID 7 (P): HA 4.320 4.320 4.548 -0.228 RESID 8 (R): HA 4.250 4.250 4.390 -0.140 RESID 8 (R): H 8.430 8.430 7.772 0.658 RESID 9 (R): HA 4.620 4.620 4.676 -0.056 RESID 9 (R): H 8.290 8.290 7.583 0.707 RESID 10 (P): HA 4.380 4.380 4.149 0.231 RESID 11 (Y): HA 4.590 4.590 4.165 0.425 RESID 11 (Y): H 7.990 7.990 7.538 0.452 RESID 12 (I): HA 4.170 4.170 4.322 -0.152 RESID 12 (I): H 7.900 7.900 7.722 0.178 N HA C CA CB H RESID 3 (Y): ----- 0.039 ----- ----- ----- -0.121 RESID 4 (E): ----- -0.018 ----- ----- ----- -0.389 RESID 5 (N): ----- 0.049 ----- ----- ----- 0.702 RESID 6 (K): ----- 0.266 ----- ----- ----- 0.856 RESID 7 (P): ----- -0.228 ----- ----- ----- ----- RESID 8 (R): ----- -0.140 ----- ----- ----- 0.658 RESID 9 (R): ----- -0.056 ----- ----- ----- 0.707 RESID 10 (P): ----- 0.231 ----- ----- ----- ----- RESID 11 (Y): ----- 0.425 ----- ----- ----- 0.452 RESID 12 (I): ----- -0.152 ----- ----- ----- 0.178 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 11 Average Difference: -0.020 +/- 0.210 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: 0.546 ppm Count: 9 Average Difference: -0.377 +/- 0.419 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.383 -0.113 RESID 2 (L): H 8.220 8.220 8.265 -0.045 RESID 3 (Y): HA 4.590 4.590 4.566 0.024 RESID 3 (Y): H 8.190 8.190 8.246 -0.056 RESID 4 (E): HA 4.240 4.240 4.293 -0.054 RESID 4 (E): H 8.270 8.270 8.741 -0.471 RESID 5 (N): HA 4.650 4.650 4.742 -0.092 RESID 5 (N): H 8.420 8.420 7.654 0.766 RESID 6 (K): HA 4.620 4.620 4.506 0.114 RESID 6 (K): H 8.090 8.090 7.179 0.911 RESID 7 (P): HA 4.320 4.320 4.684 -0.364 RESID 8 (R): HA 4.250 4.250 4.386 -0.136 RESID 8 (R): H 8.430 8.430 7.931 0.499 RESID 9 (R): HA 4.620 4.620 4.711 -0.091 RESID 9 (R): H 8.290 8.290 7.618 0.672 RESID 10 (P): HA 4.380 4.380 4.561 -0.180 RESID 11 (Y): HA 4.590 4.590 4.152 0.438 RESID 11 (Y): H 7.990 7.990 8.378 -0.388 RESID 12 (I): HA 4.170 4.170 3.856 0.314 RESID 12 (I): H 7.900 7.900 7.923 -0.023 N HA C CA CB H RESID 3 (Y): ----- 0.024 ----- ----- ----- -0.056 RESID 4 (E): ----- -0.054 ----- ----- ----- -0.471 RESID 5 (N): ----- -0.092 ----- ----- ----- 0.766 RESID 6 (K): ----- 0.114 ----- ----- ----- 0.911 RESID 7 (P): ----- -0.364 ----- ----- ----- ----- RESID 8 (R): ----- -0.136 ----- ----- ----- 0.499 RESID 9 (R): ----- -0.091 ----- ----- ----- 0.672 RESID 10 (P): ----- -0.180 ----- ----- ----- ----- RESID 11 (Y): ----- 0.438 ----- ----- ----- -0.388 RESID 12 (I): ----- 0.314 ----- ----- ----- -0.023 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 11 Average Difference: 0.013 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 9 Average Difference: -0.207 +/- 0.514 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.493 -0.223 RESID 2 (L): H 8.220 8.220 7.853 0.367 RESID 3 (Y): HA 4.590 4.590 4.663 -0.073 RESID 3 (Y): H 8.190 8.190 8.361 -0.171 RESID 4 (E): HA 4.240 4.240 4.230 0.010 RESID 4 (E): H 8.270 8.270 7.853 0.417 RESID 5 (N): HA 4.650 4.650 4.580 0.070 RESID 5 (N): H 8.420 8.420 7.716 0.704 RESID 6 (K): HA 4.620 4.620 4.408 0.212 RESID 6 (K): H 8.090 8.090 7.578 0.512 RESID 7 (P): HA 4.320 4.320 4.630 -0.310 RESID 8 (R): HA 4.250 4.250 4.303 -0.053 RESID 8 (R): H 8.430 8.430 8.079 0.352 RESID 9 (R): HA 4.620 4.620 4.685 -0.065 RESID 9 (R): H 8.290 8.290 7.218 1.072 RESID 10 (P): HA 4.380 4.380 4.484 -0.104 RESID 11 (Y): HA 4.590 4.590 4.194 0.397 RESID 11 (Y): H 7.990 7.990 8.211 -0.221 RESID 12 (I): HA 4.170 4.170 4.255 -0.085 RESID 12 (I): H 7.900 7.900 7.860 0.040 N HA C CA CB H RESID 3 (Y): ----- -0.073 ----- ----- ----- -0.171 RESID 4 (E): ----- 0.010 ----- ----- ----- 0.417 RESID 5 (N): ----- 0.070 ----- ----- ----- 0.704 RESID 6 (K): ----- 0.212 ----- ----- ----- 0.512 RESID 7 (P): ----- -0.310 ----- ----- ----- ----- RESID 8 (R): ----- -0.053 ----- ----- ----- 0.352 RESID 9 (R): ----- -0.065 ----- ----- ----- 1.072 RESID 10 (P): ----- -0.104 ----- ----- ----- ----- RESID 11 (Y): ----- 0.397 ----- ----- ----- -0.221 RESID 12 (I): ----- -0.085 ----- ----- ----- 0.040 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 11 Average Difference: 0.021 +/- 0.195 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: 0.518 ppm Count: 9 Average Difference: -0.341 +/- 0.414 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.359 -0.089 RESID 2 (L): H 8.220 8.220 7.860 0.360 RESID 3 (Y): HA 4.590 4.590 4.633 -0.043 RESID 3 (Y): H 8.190 8.190 8.217 -0.027 RESID 4 (E): HA 4.240 4.240 4.199 0.041 RESID 4 (E): H 8.270 8.270 8.400 -0.130 RESID 5 (N): HA 4.650 4.650 4.748 -0.098 RESID 5 (N): H 8.420 8.420 7.966 0.454 RESID 6 (K): HA 4.620 4.620 4.256 0.364 RESID 6 (K): H 8.090 8.090 7.047 1.043 RESID 7 (P): HA 4.320 4.320 4.581 -0.261 RESID 8 (R): HA 4.250 4.250 4.316 -0.066 RESID 8 (R): H 8.430 8.430 7.956 0.474 RESID 9 (R): HA 4.620 4.620 4.660 -0.040 RESID 9 (R): H 8.290 8.290 7.111 1.179 RESID 10 (P): HA 4.380 4.380 4.449 -0.069 RESID 11 (Y): HA 4.590 4.590 4.185 0.405 RESID 11 (Y): H 7.990 7.990 7.802 0.188 RESID 12 (I): HA 4.170 4.170 4.305 -0.135 RESID 12 (I): H 7.900 7.900 7.937 -0.037 N HA C CA CB H RESID 3 (Y): ----- -0.043 ----- ----- ----- -0.027 RESID 4 (E): ----- 0.041 ----- ----- ----- -0.130 RESID 5 (N): ----- -0.098 ----- ----- ----- 0.454 RESID 6 (K): ----- 0.364 ----- ----- ----- 1.043 RESID 7 (P): ----- -0.261 ----- ----- ----- ----- RESID 8 (R): ----- -0.066 ----- ----- ----- 0.474 RESID 9 (R): ----- -0.040 ----- ----- ----- 1.179 RESID 10 (P): ----- -0.069 ----- ----- ----- ----- RESID 11 (Y): ----- 0.405 ----- ----- ----- 0.188 RESID 12 (I): ----- -0.135 ----- ----- ----- -0.037 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 11 Average Difference: -0.001 +/- 0.204 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: 0.586 ppm Count: 9 Average Difference: -0.389 +/- 0.465 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.490 -0.220 RESID 2 (L): H 8.220 8.220 8.596 -0.376 RESID 3 (Y): HA 4.590 4.590 4.628 -0.038 RESID 3 (Y): H 8.190 8.190 8.127 0.063 RESID 4 (E): HA 4.240 4.240 4.290 -0.050 RESID 4 (E): H 8.270 8.270 8.769 -0.499 RESID 5 (N): HA 4.650 4.650 4.648 0.002 RESID 5 (N): H 8.420 8.420 7.555 0.865 RESID 6 (K): HA 4.620 4.620 4.398 0.222 RESID 6 (K): H 8.090 8.090 7.489 0.601 RESID 7 (P): HA 4.320 4.320 4.528 -0.208 RESID 8 (R): HA 4.250 4.250 4.345 -0.095 RESID 8 (R): H 8.430 8.430 7.714 0.716 RESID 9 (R): HA 4.620 4.620 4.663 -0.043 RESID 9 (R): H 8.290 8.290 7.513 0.777 RESID 10 (P): HA 4.380 4.380 3.923 0.457 RESID 11 (Y): HA 4.590 4.590 4.555 0.035 RESID 11 (Y): H 7.990 7.990 7.795 0.195 RESID 12 (I): HA 4.170 4.170 4.328 -0.158 RESID 12 (I): H 7.900 7.900 8.222 -0.322 N HA C CA CB H RESID 3 (Y): ----- -0.038 ----- ----- ----- 0.063 RESID 4 (E): ----- -0.050 ----- ----- ----- -0.499 RESID 5 (N): ----- 0.002 ----- ----- ----- 0.865 RESID 6 (K): ----- 0.222 ----- ----- ----- 0.601 RESID 7 (P): ----- -0.208 ----- ----- ----- ----- RESID 8 (R): ----- -0.095 ----- ----- ----- 0.716 RESID 9 (R): ----- -0.043 ----- ----- ----- 0.777 RESID 10 (P): ----- 0.457 ----- ----- ----- ----- RESID 11 (Y): ----- 0.035 ----- ----- ----- 0.195 RESID 12 (I): ----- -0.158 ----- ----- ----- -0.322 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 11 Average Difference: 0.009 +/- 0.198 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: 0.554 ppm Count: 9 Average Difference: -0.224 +/- 0.537 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.542 -0.272 RESID 2 (L): H 8.220 8.220 8.326 -0.106 RESID 3 (Y): HA 4.590 4.590 4.783 -0.193 RESID 3 (Y): H 8.190 8.190 8.181 0.009 RESID 4 (E): HA 4.240 4.240 4.371 -0.131 RESID 4 (E): H 8.270 8.270 8.645 -0.375 RESID 5 (N): HA 4.650 4.650 4.678 -0.028 RESID 5 (N): H 8.420 8.420 7.581 0.839 RESID 6 (K): HA 4.620 4.620 4.259 0.361 RESID 6 (K): H 8.090 8.090 7.785 0.305 RESID 7 (P): HA 4.320 4.320 4.512 -0.192 RESID 8 (R): HA 4.250 4.250 4.341 -0.091 RESID 8 (R): H 8.430 8.430 7.698 0.732 RESID 9 (R): HA 4.620 4.620 4.624 -0.004 RESID 9 (R): H 8.290 8.290 7.262 1.028 RESID 10 (P): HA 4.380 4.380 4.369 0.011 RESID 11 (Y): HA 4.590 4.590 4.236 0.354 RESID 11 (Y): H 7.990 7.990 8.417 -0.427 RESID 12 (I): HA 4.170 4.170 4.301 -0.131 RESID 12 (I): H 7.900 7.900 8.081 -0.181 N HA C CA CB H RESID 3 (Y): ----- -0.193 ----- ----- ----- 0.009 RESID 4 (E): ----- -0.131 ----- ----- ----- -0.375 RESID 5 (N): ----- -0.028 ----- ----- ----- 0.839 RESID 6 (K): ----- 0.361 ----- ----- ----- 0.305 RESID 7 (P): ----- -0.192 ----- ----- ----- ----- RESID 8 (R): ----- -0.091 ----- ----- ----- 0.732 RESID 9 (R): ----- -0.004 ----- ----- ----- 1.028 RESID 10 (P): ----- 0.011 ----- ----- ----- ----- RESID 11 (Y): ----- 0.354 ----- ----- ----- -0.427 RESID 12 (I): ----- -0.131 ----- ----- ----- -0.181 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 11 Average Difference: 0.029 +/- 0.209 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: 9 Average Difference: -0.202 +/- 0.546 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.634 -0.364 RESID 2 (L): H 8.220 8.220 7.901 0.319 RESID 3 (Y): HA 4.590 4.590 4.585 0.005 RESID 3 (Y): H 8.190 8.190 8.438 -0.248 RESID 4 (E): HA 4.240 4.240 4.230 0.010 RESID 4 (E): H 8.270 8.270 8.266 0.004 RESID 5 (N): HA 4.650 4.650 4.613 0.037 RESID 5 (N): H 8.420 8.420 7.713 0.707 RESID 6 (K): HA 4.620 4.620 4.288 0.332 RESID 6 (K): H 8.090 8.090 7.391 0.699 RESID 7 (P): HA 4.320 4.320 4.612 -0.292 RESID 8 (R): HA 4.250 4.250 4.255 -0.005 RESID 8 (R): H 8.430 8.430 8.035 0.395 RESID 9 (R): HA 4.620 4.620 4.703 -0.083 RESID 9 (R): H 8.290 8.290 7.315 0.975 RESID 10 (P): HA 4.380 4.380 4.564 -0.184 RESID 11 (Y): HA 4.590 4.590 4.244 0.346 RESID 11 (Y): H 7.990 7.990 8.323 -0.333 RESID 12 (I): HA 4.170 4.170 3.808 0.362 RESID 12 (I): H 7.900 7.900 8.182 -0.282 N HA C CA CB H RESID 3 (Y): ----- 0.005 ----- ----- ----- -0.248 RESID 4 (E): ----- 0.010 ----- ----- ----- 0.004 RESID 5 (N): ----- 0.037 ----- ----- ----- 0.707 RESID 6 (K): ----- 0.332 ----- ----- ----- 0.699 RESID 7 (P): ----- -0.292 ----- ----- ----- ----- RESID 8 (R): ----- -0.005 ----- ----- ----- 0.395 RESID 9 (R): ----- -0.083 ----- ----- ----- 0.975 RESID 10 (P): ----- -0.184 ----- ----- ----- ----- RESID 11 (Y): ----- 0.346 ----- ----- ----- -0.333 RESID 12 (I): ----- 0.362 ----- ----- ----- -0.282 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 11 Average Difference: -0.015 +/- 0.249 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: 0.522 ppm Count: 9 Average Difference: -0.248 +/- 0.487 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.656 -0.386 RESID 2 (L): H 8.220 8.220 8.020 0.200 RESID 3 (Y): HA 4.590 4.590 4.498 0.092 RESID 3 (Y): H 8.190 8.190 8.536 -0.346 RESID 4 (E): HA 4.240 4.240 4.367 -0.127 RESID 4 (E): H 8.270 8.270 7.821 0.449 RESID 5 (N): HA 4.650 4.650 4.883 -0.233 RESID 5 (N): H 8.420 8.420 8.375 0.045 RESID 6 (K): HA 4.620 4.620 4.647 -0.027 RESID 6 (K): H 8.090 8.090 8.197 -0.107 RESID 7 (P): HA 4.320 4.320 4.711 -0.391 RESID 8 (R): HA 4.250 4.250 4.362 -0.112 RESID 8 (R): H 8.430 8.430 8.083 0.347 RESID 9 (R): HA 4.620 4.620 4.744 -0.124 RESID 9 (R): H 8.290 8.290 7.500 0.790 RESID 10 (P): HA 4.380 4.380 4.657 -0.277 RESID 11 (Y): HA 4.590 4.590 4.222 0.368 RESID 11 (Y): H 7.990 7.990 8.329 -0.339 RESID 12 (I): HA 4.170 4.170 3.883 0.287 RESID 12 (I): H 7.900 7.900 8.116 -0.216 N HA C CA CB H RESID 3 (Y): ----- 0.092 ----- ----- ----- -0.346 RESID 4 (E): ----- -0.127 ----- ----- ----- 0.449 RESID 5 (N): ----- -0.233 ----- ----- ----- 0.045 RESID 6 (K): ----- -0.027 ----- ----- ----- -0.107 RESID 7 (P): ----- -0.391 ----- ----- ----- ----- RESID 8 (R): ----- -0.112 ----- ----- ----- 0.347 RESID 9 (R): ----- -0.124 ----- ----- ----- 0.790 RESID 10 (P): ----- -0.277 ----- ----- ----- ----- RESID 11 (Y): ----- 0.368 ----- ----- ----- -0.339 RESID 12 (I): ----- 0.287 ----- ----- ----- -0.216 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 11 Average Difference: 0.085 +/- 0.250 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: 0.377 ppm Count: 9 Average Difference: -0.091 +/- 0.388 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.642 -0.372 RESID 2 (L): H 8.220 8.220 7.972 0.248 RESID 3 (Y): HA 4.590 4.590 4.527 0.063 RESID 3 (Y): H 8.190 8.190 8.549 -0.359 RESID 4 (E): HA 4.240 4.240 4.259 -0.019 RESID 4 (E): H 8.270 8.270 7.751 0.519 RESID 5 (N): HA 4.650 4.650 4.616 0.034 RESID 5 (N): H 8.420 8.420 7.149 1.271 RESID 6 (K): HA 4.620 4.620 4.526 0.094 RESID 6 (K): H 8.090 8.090 7.714 0.376 RESID 7 (P): HA 4.320 4.320 4.617 -0.297 RESID 8 (R): HA 4.250 4.250 4.292 -0.042 RESID 8 (R): H 8.430 8.430 7.944 0.486 RESID 9 (R): HA 4.620 4.620 4.685 -0.065 RESID 9 (R): H 8.290 8.290 7.851 0.439 RESID 10 (P): HA 4.380 4.380 4.477 -0.097 RESID 11 (Y): HA 4.590 4.590 4.265 0.325 RESID 11 (Y): H 7.990 7.990 8.473 -0.483 RESID 12 (I): HA 4.170 4.170 4.275 -0.105 RESID 12 (I): H 7.900 7.900 8.094 -0.194 N HA C CA CB H RESID 3 (Y): ----- 0.063 ----- ----- ----- -0.359 RESID 4 (E): ----- -0.019 ----- ----- ----- 0.519 RESID 5 (N): ----- 0.034 ----- ----- ----- 1.271 RESID 6 (K): ----- 0.094 ----- ----- ----- 0.376 RESID 7 (P): ----- -0.297 ----- ----- ----- ----- RESID 8 (R): ----- -0.042 ----- ----- ----- 0.486 RESID 9 (R): ----- -0.065 ----- ----- ----- 0.439 RESID 10 (P): ----- -0.097 ----- ----- ----- ----- RESID 11 (Y): ----- 0.325 ----- ----- ----- -0.483 RESID 12 (I): ----- -0.105 ----- ----- ----- -0.194 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 11 Average Difference: 0.044 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 9 Average Difference: -0.256 +/- 0.539 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.480 -0.210 RESID 2 (L): H 8.220 8.220 8.100 0.120 RESID 3 (Y): HA 4.590 4.590 4.566 0.024 RESID 3 (Y): H 8.190 8.190 8.320 -0.130 RESID 4 (E): HA 4.240 4.240 4.280 -0.040 RESID 4 (E): H 8.270 8.270 7.724 0.546 RESID 5 (N): HA 4.650 4.650 4.624 0.026 RESID 5 (N): H 8.420 8.420 7.697 0.723 RESID 6 (K): HA 4.620 4.620 4.301 0.319 RESID 6 (K): H 8.090 8.090 8.202 -0.112 RESID 7 (P): HA 4.320 4.320 4.673 -0.353 RESID 8 (R): HA 4.250 4.250 4.254 -0.004 RESID 8 (R): H 8.430 8.430 8.209 0.221 RESID 9 (R): HA 4.620 4.620 4.618 0.002 RESID 9 (R): H 8.290 8.290 7.741 0.549 RESID 10 (P): HA 4.380 4.380 4.398 -0.018 RESID 11 (Y): HA 4.590 4.590 4.212 0.378 RESID 11 (Y): H 7.990 7.990 8.465 -0.475 RESID 12 (I): HA 4.170 4.170 4.081 0.089 RESID 12 (I): H 7.900 7.900 8.129 -0.229 N HA C CA CB H RESID 3 (Y): ----- 0.024 ----- ----- ----- -0.130 RESID 4 (E): ----- -0.040 ----- ----- ----- 0.546 RESID 5 (N): ----- 0.026 ----- ----- ----- 0.723 RESID 6 (K): ----- 0.319 ----- ----- ----- -0.112 RESID 7 (P): ----- -0.353 ----- ----- ----- ----- RESID 8 (R): ----- -0.004 ----- ----- ----- 0.221 RESID 9 (R): ----- 0.002 ----- ----- ----- 0.549 RESID 10 (P): ----- -0.018 ----- ----- ----- ----- RESID 11 (Y): ----- 0.378 ----- ----- ----- -0.475 RESID 12 (I): ----- 0.089 ----- ----- ----- -0.229 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 11 Average Difference: -0.019 +/- 0.205 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: 0.407 ppm Count: 9 Average Difference: -0.135 +/- 0.408 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.270 4.270 4.686 -0.416 RESID 2 (L): H 8.220 8.220 7.895 0.325 RESID 3 (Y): HA 4.590 4.590 4.620 -0.030 RESID 3 (Y): H 8.190 8.190 8.605 -0.415 RESID 4 (E): HA 4.240 4.240 4.125 0.115 RESID 4 (E): H 8.270 8.270 8.387 -0.117 RESID 5 (N): HA 4.650 4.650 4.781 -0.131 RESID 5 (N): H 8.420 8.420 7.755 0.665 RESID 6 (K): HA 4.620 4.620 4.358 0.262 RESID 6 (K): H 8.090 8.090 8.029 0.061 RESID 7 (P): HA 4.320 4.320 4.536 -0.216 RESID 8 (R): HA 4.250 4.250 4.266 -0.016 RESID 8 (R): H 8.430 8.430 8.041 0.389 RESID 9 (R): HA 4.620 4.620 4.722 -0.102 RESID 9 (R): H 8.290 8.290 7.523 0.767 RESID 10 (P): HA 4.380 4.380 4.406 -0.026 RESID 11 (Y): HA 4.590 4.590 4.198 0.392 RESID 11 (Y): H 7.990 7.990 8.218 -0.228 RESID 12 (I): HA 4.170 4.170 4.055 0.115 RESID 12 (I): H 7.900 7.900 8.308 -0.408 N HA C CA CB H RESID 3 (Y): ----- -0.030 ----- ----- ----- -0.415 RESID 4 (E): ----- 0.115 ----- ----- ----- -0.117 RESID 5 (N): ----- -0.131 ----- ----- ----- 0.665 RESID 6 (K): ----- 0.262 ----- ----- ----- 0.061 RESID 7 (P): ----- -0.216 ----- ----- ----- ----- RESID 8 (R): ----- -0.016 ----- ----- ----- 0.389 RESID 9 (R): ----- -0.102 ----- ----- ----- 0.767 RESID 10 (P): ----- -0.026 ----- ----- ----- ----- RESID 11 (Y): ----- 0.392 ----- ----- ----- -0.228 RESID 12 (I): ----- 0.115 ----- ----- ----- -0.408 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 11 Average Difference: 0.005 +/- 0.223 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: 0.434 ppm Count: 9 Average Difference: -0.115 +/- 0.444 ppm