For BMRB entry 25261: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.822 0.171 RESID 2 (I): H 8.521 8.521 8.278 0.243 RESID 3 (V): HA 3.700 3.700 3.672 0.028 RESID 3 (V): H 8.136 8.136 7.946 0.190 RESID 4 (E): HA 4.262 4.262 3.994 0.268 RESID 4 (E): H 8.316 8.316 8.444 -0.128 RESID 5 (Q): HA 4.126 4.126 4.019 0.107 RESID 5 (Q): H 8.315 8.315 7.954 0.361 RESID 6 (C): HA 4.412 4.412 4.548 -0.136 RESID 6 (C): H 8.315 8.315 8.343 -0.028 RESID 7 (C): HA 4.869 4.869 4.227 0.642 RESID 7 (C): H 8.308 8.308 8.348 -0.040 RESID 8 (T): HA 4.111 4.111 4.411 -0.300 RESID 8 (T): H 8.217 8.217 7.569 0.648 RESID 9 (S): HA 4.782 4.782 4.667 0.115 RESID 10 (I): HA 4.368 4.368 3.943 0.425 RESID 10 (I): H 7.846 7.846 8.514 -0.668 RESID 12 (S): HA 4.611 4.611 4.586 0.025 RESID 12 (S): H 8.768 8.768 8.580 0.188 RESID 13 (L): HA 3.879 3.879 4.026 -0.147 RESID 13 (L): H 8.616 8.616 8.918 -0.302 RESID 14 (Y): HA 4.200 4.200 4.159 0.041 RESID 14 (Y): H 7.497 7.497 8.550 -1.053 RESID 15 (Q): HA 4.009 4.009 4.117 -0.108 RESID 15 (Q): H 7.583 7.583 7.945 -0.362 RESID 16 (L): HA 4.201 4.201 4.118 0.083 RESID 16 (L): H 8.117 8.117 8.576 -0.459 RESID 17 (E): HA 4.195 4.195 3.986 0.209 RESID 17 (E): H 8.096 8.096 8.707 -0.611 RESID 18 (N): HA 4.494 4.494 4.411 0.083 RESID 18 (N): H 7.457 7.457 7.769 -0.312 RESID 19 (Y): HA 4.501 4.501 4.420 0.081 RESID 19 (Y): H 7.942 7.942 7.617 0.325 RESID 20 (C): HA 4.771 4.771 4.720 0.051 RESID 20 (C): H 7.518 7.518 7.755 -0.237 N HA C CA CB H RESID 3 (V): ----- 0.028 ----- ----- ----- 0.190 RESID 4 (E): ----- 0.268 ----- ----- ----- -0.128 RESID 5 (Q): ----- 0.107 ----- ----- ----- 0.361 RESID 6 (C): ----- -0.136 ----- ----- ----- -0.028 RESID 7 (C): ----- 0.642 ----- ----- ----- -0.040 RESID 8 (T): ----- -0.300 ----- ----- ----- 0.648 RESID 9 (S): ----- 0.115 ----- ----- ----- ----- RESID 10 (I): ----- 0.425 ----- ----- ----- -0.668 RESID 12 (S): ----- 0.025 ----- ----- ----- 0.188 RESID 13 (L): ----- -0.147 ----- ----- ----- -0.302 RESID 14 (Y): ----- 0.041 ----- ----- ----- -1.053 RESID 15 (Q): ----- -0.108 ----- ----- ----- -0.362 RESID 16 (L): ----- 0.083 ----- ----- ----- -0.459 RESID 17 (E): ----- 0.209 ----- ----- ----- -0.611 RESID 18 (N): ----- 0.083 ----- ----- ----- -0.312 RESID 19 (Y): ----- 0.081 ----- ----- ----- 0.325 RESID 20 (C): ----- 0.051 ----- ----- ----- -0.237 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 18 Average Difference: -0.091 +/- 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: 0.442 ppm Count: 17 Average Difference: 0.132 +/- 0.435 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.648 0.345 RESID 2 (I): H 8.521 8.521 8.101 0.420 RESID 3 (V): HA 3.700 3.700 3.732 -0.032 RESID 3 (V): H 8.136 8.136 8.027 0.109 RESID 4 (E): HA 4.262 4.262 4.044 0.218 RESID 4 (E): H 8.316 8.316 8.517 -0.201 RESID 5 (Q): HA 4.126 4.126 4.211 -0.085 RESID 5 (Q): H 8.315 8.315 8.023 0.292 RESID 6 (C): HA 4.412 4.412 4.562 -0.150 RESID 6 (C): H 8.315 8.315 8.005 0.310 RESID 7 (C): HA 4.869 4.869 4.391 0.478 RESID 7 (C): H 8.308 8.308 8.497 -0.189 RESID 8 (T): HA 4.111 4.111 4.425 -0.314 RESID 8 (T): H 8.217 8.217 8.250 -0.033 RESID 9 (S): HA 4.782 4.782 4.618 0.164 RESID 10 (I): HA 4.368 4.368 4.211 0.157 RESID 10 (I): H 7.846 7.846 8.140 -0.294 RESID 12 (S): HA 4.611 4.611 4.710 -0.099 RESID 12 (S): H 8.768 8.768 8.386 0.382 RESID 13 (L): HA 3.879 3.879 4.133 -0.254 RESID 13 (L): H 8.616 8.616 8.942 -0.326 RESID 14 (Y): HA 4.200 4.200 4.057 0.143 RESID 14 (Y): H 7.497 7.497 8.360 -0.863 RESID 15 (Q): HA 4.009 4.009 4.154 -0.145 RESID 15 (Q): H 7.583 7.583 7.719 -0.136 RESID 16 (L): HA 4.201 4.201 4.199 0.002 RESID 16 (L): H 8.117 8.117 8.404 -0.287 RESID 17 (E): HA 4.195 4.195 3.963 0.232 RESID 17 (E): H 8.096 8.096 8.360 -0.264 RESID 18 (N): HA 4.494 4.494 4.396 0.098 RESID 18 (N): H 7.457 7.457 7.801 -0.344 RESID 19 (Y): HA 4.501 4.501 4.661 -0.160 RESID 19 (Y): H 7.942 7.942 7.586 0.356 RESID 20 (C): HA 4.771 4.771 4.726 0.045 RESID 20 (C): H 7.518 7.518 7.941 -0.423 N HA C CA CB H RESID 3 (V): ----- -0.032 ----- ----- ----- 0.109 RESID 4 (E): ----- 0.218 ----- ----- ----- -0.201 RESID 5 (Q): ----- -0.085 ----- ----- ----- 0.292 RESID 6 (C): ----- -0.150 ----- ----- ----- 0.310 RESID 7 (C): ----- 0.478 ----- ----- ----- -0.189 RESID 8 (T): ----- -0.314 ----- ----- ----- -0.033 RESID 9 (S): ----- 0.164 ----- ----- ----- ----- RESID 10 (I): ----- 0.157 ----- ----- ----- -0.294 RESID 12 (S): ----- -0.099 ----- ----- ----- 0.382 RESID 13 (L): ----- -0.254 ----- ----- ----- -0.326 RESID 14 (Y): ----- 0.143 ----- ----- ----- -0.863 RESID 15 (Q): ----- -0.145 ----- ----- ----- -0.136 RESID 16 (L): ----- 0.002 ----- ----- ----- -0.287 RESID 17 (E): ----- 0.232 ----- ----- ----- -0.264 RESID 18 (N): ----- 0.098 ----- ----- ----- -0.344 RESID 19 (Y): ----- -0.160 ----- ----- ----- 0.356 RESID 20 (C): ----- 0.045 ----- ----- ----- -0.423 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 18 Average Difference: -0.036 +/- 0.211 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: 0.354 ppm Count: 17 Average Difference: 0.088 +/- 0.353 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.786 0.207 RESID 2 (I): H 8.521 8.521 8.120 0.401 RESID 3 (V): HA 3.700 3.700 3.690 0.010 RESID 3 (V): H 8.136 8.136 7.950 0.186 RESID 4 (E): HA 4.262 4.262 4.012 0.250 RESID 4 (E): H 8.316 8.316 8.430 -0.114 RESID 5 (Q): HA 4.126 4.126 4.104 0.022 RESID 5 (Q): H 8.315 8.315 8.398 -0.083 RESID 6 (C): HA 4.412 4.412 4.466 -0.054 RESID 6 (C): H 8.315 8.315 8.042 0.273 RESID 7 (C): HA 4.869 4.869 4.260 0.609 RESID 7 (C): H 8.308 8.308 8.353 -0.045 RESID 8 (T): HA 4.111 4.111 4.313 -0.202 RESID 8 (T): H 8.217 8.217 8.254 -0.037 RESID 9 (S): HA 4.782 4.782 4.668 0.114 RESID 10 (I): HA 4.368 4.368 4.188 0.180 RESID 10 (I): H 7.846 7.846 8.330 -0.484 RESID 12 (S): HA 4.611 4.611 4.619 -0.008 RESID 12 (S): H 8.768 8.768 8.519 0.249 RESID 13 (L): HA 3.879 3.879 4.172 -0.293 RESID 13 (L): H 8.616 8.616 8.812 -0.196 RESID 14 (Y): HA 4.200 4.200 4.117 0.083 RESID 14 (Y): H 7.497 7.497 7.774 -0.277 RESID 15 (Q): HA 4.009 4.009 3.907 0.102 RESID 15 (Q): H 7.583 7.583 7.618 -0.035 RESID 16 (L): HA 4.201 4.201 4.051 0.150 RESID 16 (L): H 8.117 8.117 8.374 -0.257 RESID 17 (E): HA 4.195 4.195 3.943 0.252 RESID 17 (E): H 8.096 8.096 8.432 -0.336 RESID 18 (N): HA 4.494 4.494 4.402 0.092 RESID 18 (N): H 7.457 7.457 7.605 -0.148 RESID 19 (Y): HA 4.501 4.501 4.536 -0.035 RESID 19 (Y): H 7.942 7.942 7.339 0.603 RESID 20 (C): HA 4.771 4.771 4.622 0.149 RESID 20 (C): H 7.518 7.518 7.697 -0.179 N HA C CA CB H RESID 3 (V): ----- 0.010 ----- ----- ----- 0.186 RESID 4 (E): ----- 0.250 ----- ----- ----- -0.114 RESID 5 (Q): ----- 0.022 ----- ----- ----- -0.083 RESID 6 (C): ----- -0.054 ----- ----- ----- 0.273 RESID 7 (C): ----- 0.609 ----- ----- ----- -0.045 RESID 8 (T): ----- -0.202 ----- ----- ----- -0.037 RESID 9 (S): ----- 0.114 ----- ----- ----- ----- RESID 10 (I): ----- 0.180 ----- ----- ----- -0.484 RESID 12 (S): ----- -0.008 ----- ----- ----- 0.249 RESID 13 (L): ----- -0.293 ----- ----- ----- -0.196 RESID 14 (Y): ----- 0.083 ----- ----- ----- -0.277 RESID 15 (Q): ----- 0.102 ----- ----- ----- -0.035 RESID 16 (L): ----- 0.150 ----- ----- ----- -0.257 RESID 17 (E): ----- 0.252 ----- ----- ----- -0.336 RESID 18 (N): ----- 0.092 ----- ----- ----- -0.148 RESID 19 (Y): ----- -0.035 ----- ----- ----- 0.603 RESID 20 (C): ----- 0.149 ----- ----- ----- -0.179 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 18 Average Difference: -0.090 +/- 0.194 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: 0.277 ppm Count: 17 Average Difference: 0.028 +/- 0.284 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.750 0.243 RESID 2 (I): H 8.521 8.521 8.689 -0.168 RESID 3 (V): HA 3.700 3.700 3.781 -0.081 RESID 3 (V): H 8.136 8.136 8.041 0.095 RESID 4 (E): HA 4.262 4.262 4.019 0.243 RESID 4 (E): H 8.316 8.316 8.541 -0.225 RESID 5 (Q): HA 4.126 4.126 4.108 0.018 RESID 5 (Q): H 8.315 8.315 8.333 -0.018 RESID 6 (C): HA 4.412 4.412 4.367 0.045 RESID 6 (C): H 8.315 8.315 8.101 0.214 RESID 7 (C): HA 4.869 4.869 4.316 0.553 RESID 7 (C): H 8.308 8.308 8.264 0.044 RESID 8 (T): HA 4.111 4.111 4.212 -0.101 RESID 8 (T): H 8.217 8.217 8.435 -0.218 RESID 9 (S): HA 4.782 4.782 4.654 0.128 RESID 10 (I): HA 4.368 4.368 4.153 0.215 RESID 10 (I): H 7.846 7.846 8.407 -0.561 RESID 12 (S): HA 4.611 4.611 4.640 -0.029 RESID 12 (S): H 8.768 8.768 8.696 0.072 RESID 13 (L): HA 3.879 3.879 4.118 -0.239 RESID 13 (L): H 8.616 8.616 8.856 -0.240 RESID 14 (Y): HA 4.200 4.200 4.055 0.145 RESID 14 (Y): H 7.497 7.497 8.338 -0.841 RESID 15 (Q): HA 4.009 4.009 4.114 -0.105 RESID 15 (Q): H 7.583 7.583 7.962 -0.379 RESID 16 (L): HA 4.201 4.201 4.298 -0.097 RESID 16 (L): H 8.117 8.117 8.689 -0.572 RESID 17 (E): HA 4.195 4.195 4.027 0.168 RESID 17 (E): H 8.096 8.096 8.699 -0.603 RESID 18 (N): HA 4.494 4.494 4.426 0.068 RESID 18 (N): H 7.457 7.457 7.903 -0.446 RESID 19 (Y): HA 4.501 4.501 4.475 0.026 RESID 19 (Y): H 7.942 7.942 8.021 -0.079 RESID 20 (C): HA 4.771 4.771 4.476 0.295 RESID 20 (C): H 7.518 7.518 7.908 -0.390 N HA C CA CB H RESID 3 (V): ----- -0.081 ----- ----- ----- 0.095 RESID 4 (E): ----- 0.243 ----- ----- ----- -0.225 RESID 5 (Q): ----- 0.018 ----- ----- ----- -0.018 RESID 6 (C): ----- 0.045 ----- ----- ----- 0.214 RESID 7 (C): ----- 0.553 ----- ----- ----- 0.044 RESID 8 (T): ----- -0.101 ----- ----- ----- -0.218 RESID 9 (S): ----- 0.128 ----- ----- ----- ----- RESID 10 (I): ----- 0.215 ----- ----- ----- -0.561 RESID 12 (S): ----- -0.029 ----- ----- ----- 0.072 RESID 13 (L): ----- -0.239 ----- ----- ----- -0.240 RESID 14 (Y): ----- 0.145 ----- ----- ----- -0.841 RESID 15 (Q): ----- -0.105 ----- ----- ----- -0.379 RESID 16 (L): ----- -0.097 ----- ----- ----- -0.572 RESID 17 (E): ----- 0.168 ----- ----- ----- -0.603 RESID 18 (N): ----- 0.068 ----- ----- ----- -0.446 RESID 19 (Y): ----- 0.026 ----- ----- ----- -0.079 RESID 20 (C): ----- 0.295 ----- ----- ----- -0.390 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 18 Average Difference: -0.083 +/- 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: 0.380 ppm Count: 17 Average Difference: 0.254 +/- 0.292 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.872 0.121 RESID 2 (I): H 8.521 8.521 8.282 0.239 RESID 3 (V): HA 3.700 3.700 3.514 0.186 RESID 3 (V): H 8.136 8.136 8.167 -0.031 RESID 4 (E): HA 4.262 4.262 3.997 0.265 RESID 4 (E): H 8.316 8.316 8.486 -0.170 RESID 5 (Q): HA 4.126 4.126 4.072 0.054 RESID 5 (Q): H 8.315 8.315 8.307 0.008 RESID 6 (C): HA 4.412 4.412 4.338 0.074 RESID 6 (C): H 8.315 8.315 8.084 0.231 RESID 7 (C): HA 4.869 4.869 4.270 0.599 RESID 7 (C): H 8.308 8.308 8.265 0.043 RESID 8 (T): HA 4.111 4.111 4.396 -0.285 RESID 8 (T): H 8.217 8.217 7.616 0.601 RESID 9 (S): HA 4.782 4.782 4.650 0.132 RESID 10 (I): HA 4.368 4.368 4.095 0.273 RESID 10 (I): H 7.846 7.846 8.221 -0.375 RESID 12 (S): HA 4.611 4.611 4.557 0.054 RESID 12 (S): H 8.768 8.768 7.991 0.777 RESID 13 (L): HA 3.879 3.879 4.147 -0.268 RESID 13 (L): H 8.616 8.616 8.711 -0.095 RESID 14 (Y): HA 4.200 4.200 4.291 -0.091 RESID 14 (Y): H 7.497 7.497 8.261 -0.764 RESID 15 (Q): HA 4.009 4.009 4.165 -0.156 RESID 15 (Q): H 7.583 7.583 7.713 -0.130 RESID 16 (L): HA 4.201 4.201 4.191 0.010 RESID 16 (L): H 8.117 8.117 8.292 -0.175 RESID 17 (E): HA 4.195 4.195 3.971 0.224 RESID 17 (E): H 8.096 8.096 8.389 -0.293 RESID 18 (N): HA 4.494 4.494 4.471 0.023 RESID 18 (N): H 7.457 7.457 7.990 -0.533 RESID 19 (Y): HA 4.501 4.501 4.694 -0.193 RESID 19 (Y): H 7.942 7.942 7.879 0.063 RESID 20 (C): HA 4.771 4.771 4.206 0.565 RESID 20 (C): H 7.518 7.518 7.965 -0.447 N HA C CA CB H RESID 3 (V): ----- 0.186 ----- ----- ----- -0.031 RESID 4 (E): ----- 0.265 ----- ----- ----- -0.170 RESID 5 (Q): ----- 0.054 ----- ----- ----- 0.008 RESID 6 (C): ----- 0.074 ----- ----- ----- 0.231 RESID 7 (C): ----- 0.599 ----- ----- ----- 0.043 RESID 8 (T): ----- -0.285 ----- ----- ----- 0.601 RESID 9 (S): ----- 0.132 ----- ----- ----- ----- RESID 10 (I): ----- 0.273 ----- ----- ----- -0.375 RESID 12 (S): ----- 0.054 ----- ----- ----- 0.777 RESID 13 (L): ----- -0.268 ----- ----- ----- -0.095 RESID 14 (Y): ----- -0.091 ----- ----- ----- -0.764 RESID 15 (Q): ----- -0.156 ----- ----- ----- -0.130 RESID 16 (L): ----- 0.010 ----- ----- ----- -0.175 RESID 17 (E): ----- 0.224 ----- ----- ----- -0.293 RESID 18 (N): ----- 0.023 ----- ----- ----- -0.533 RESID 19 (Y): ----- -0.193 ----- ----- ----- 0.063 RESID 20 (C): ----- 0.565 ----- ----- ----- -0.447 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 18 Average Difference: -0.088 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 17 Average Difference: 0.062 +/- 0.387 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.755 0.238 RESID 2 (I): H 8.521 8.521 8.269 0.252 RESID 3 (V): HA 3.700 3.700 3.685 0.015 RESID 3 (V): H 8.136 8.136 8.019 0.117 RESID 4 (E): HA 4.262 4.262 3.966 0.296 RESID 4 (E): H 8.316 8.316 8.023 0.293 RESID 5 (Q): HA 4.126 4.126 4.217 -0.091 RESID 5 (Q): H 8.315 8.315 8.103 0.212 RESID 6 (C): HA 4.412 4.412 4.466 -0.054 RESID 6 (C): H 8.315 8.315 8.280 0.035 RESID 7 (C): HA 4.869 4.869 4.336 0.533 RESID 7 (C): H 8.308 8.308 8.173 0.135 RESID 8 (T): HA 4.111 4.111 4.403 -0.292 RESID 8 (T): H 8.217 8.217 8.149 0.068 RESID 9 (S): HA 4.782 4.782 4.762 0.020 RESID 10 (I): HA 4.368 4.368 4.027 0.341 RESID 10 (I): H 7.846 7.846 8.459 -0.613 RESID 12 (S): HA 4.611 4.611 4.454 0.157 RESID 12 (S): H 8.768 8.768 7.998 0.770 RESID 13 (L): HA 3.879 3.879 4.251 -0.372 RESID 13 (L): H 8.616 8.616 8.801 -0.185 RESID 14 (Y): HA 4.200 4.200 4.131 0.069 RESID 14 (Y): H 7.497 7.497 8.283 -0.786 RESID 15 (Q): HA 4.009 4.009 4.012 -0.003 RESID 15 (Q): H 7.583 7.583 7.852 -0.269 RESID 16 (L): HA 4.201 4.201 4.404 -0.203 RESID 16 (L): H 8.117 8.117 8.314 -0.197 RESID 17 (E): HA 4.195 4.195 3.991 0.204 RESID 17 (E): H 8.096 8.096 8.323 -0.227 RESID 18 (N): HA 4.494 4.494 4.385 0.109 RESID 18 (N): H 7.457 7.457 7.754 -0.297 RESID 19 (Y): HA 4.501 4.501 4.532 -0.031 RESID 19 (Y): H 7.942 7.942 7.736 0.206 RESID 20 (C): HA 4.771 4.771 4.625 0.146 RESID 20 (C): H 7.518 7.518 8.172 -0.654 N HA C CA CB H RESID 3 (V): ----- 0.015 ----- ----- ----- 0.117 RESID 4 (E): ----- 0.296 ----- ----- ----- 0.293 RESID 5 (Q): ----- -0.091 ----- ----- ----- 0.212 RESID 6 (C): ----- -0.054 ----- ----- ----- 0.035 RESID 7 (C): ----- 0.533 ----- ----- ----- 0.135 RESID 8 (T): ----- -0.292 ----- ----- ----- 0.068 RESID 9 (S): ----- 0.020 ----- ----- ----- ----- RESID 10 (I): ----- 0.341 ----- ----- ----- -0.613 RESID 12 (S): ----- 0.157 ----- ----- ----- 0.770 RESID 13 (L): ----- -0.372 ----- ----- ----- -0.185 RESID 14 (Y): ----- 0.069 ----- ----- ----- -0.786 RESID 15 (Q): ----- -0.003 ----- ----- ----- -0.269 RESID 16 (L): ----- -0.203 ----- ----- ----- -0.197 RESID 17 (E): ----- 0.204 ----- ----- ----- -0.227 RESID 18 (N): ----- 0.109 ----- ----- ----- -0.297 RESID 19 (Y): ----- -0.031 ----- ----- ----- 0.206 RESID 20 (C): ----- 0.146 ----- ----- ----- -0.654 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 18 Average Difference: -0.060 +/- 0.225 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: 0.389 ppm Count: 17 Average Difference: 0.067 +/- 0.395 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.721 0.272 RESID 2 (I): H 8.521 8.521 8.277 0.244 RESID 3 (V): HA 3.700 3.700 3.534 0.166 RESID 3 (V): H 8.136 8.136 7.951 0.185 RESID 4 (E): HA 4.262 4.262 3.988 0.274 RESID 4 (E): H 8.316 8.316 8.093 0.223 RESID 5 (Q): HA 4.126 4.126 4.094 0.032 RESID 5 (Q): H 8.315 8.315 7.980 0.335 RESID 6 (C): HA 4.412 4.412 4.488 -0.076 RESID 6 (C): H 8.315 8.315 7.834 0.481 RESID 7 (C): HA 4.869 4.869 4.487 0.382 RESID 7 (C): H 8.308 8.308 8.456 -0.148 RESID 8 (T): HA 4.111 4.111 4.398 -0.287 RESID 8 (T): H 8.217 8.217 7.855 0.362 RESID 9 (S): HA 4.782 4.782 4.629 0.153 RESID 10 (I): HA 4.368 4.368 3.720 0.648 RESID 10 (I): H 7.846 7.846 7.714 0.132 RESID 12 (S): HA 4.611 4.611 4.435 0.176 RESID 12 (S): H 8.768 8.768 8.000 0.768 RESID 13 (L): HA 3.879 3.879 4.165 -0.286 RESID 13 (L): H 8.616 8.616 8.856 -0.240 RESID 14 (Y): HA 4.200 4.200 4.330 -0.130 RESID 14 (Y): H 7.497 7.497 8.282 -0.785 RESID 15 (Q): HA 4.009 4.009 4.146 -0.137 RESID 15 (Q): H 7.583 7.583 7.720 -0.137 RESID 16 (L): HA 4.201 4.201 4.265 -0.064 RESID 16 (L): H 8.117 8.117 8.509 -0.392 RESID 17 (E): HA 4.195 4.195 4.044 0.151 RESID 17 (E): H 8.096 8.096 8.723 -0.627 RESID 18 (N): HA 4.494 4.494 4.439 0.055 RESID 18 (N): H 7.457 7.457 7.867 -0.410 RESID 19 (Y): HA 4.501 4.501 4.850 -0.349 RESID 19 (Y): H 7.942 7.942 7.924 0.018 RESID 20 (C): HA 4.771 4.771 4.336 0.435 RESID 20 (C): H 7.518 7.518 8.137 -0.619 N HA C CA CB H RESID 3 (V): ----- 0.166 ----- ----- ----- 0.185 RESID 4 (E): ----- 0.274 ----- ----- ----- 0.223 RESID 5 (Q): ----- 0.032 ----- ----- ----- 0.335 RESID 6 (C): ----- -0.076 ----- ----- ----- 0.481 RESID 7 (C): ----- 0.382 ----- ----- ----- -0.148 RESID 8 (T): ----- -0.287 ----- ----- ----- 0.362 RESID 9 (S): ----- 0.153 ----- ----- ----- ----- RESID 10 (I): ----- 0.648 ----- ----- ----- 0.132 RESID 12 (S): ----- 0.176 ----- ----- ----- 0.768 RESID 13 (L): ----- -0.286 ----- ----- ----- -0.240 RESID 14 (Y): ----- -0.130 ----- ----- ----- -0.785 RESID 15 (Q): ----- -0.137 ----- ----- ----- -0.137 RESID 16 (L): ----- -0.064 ----- ----- ----- -0.392 RESID 17 (E): ----- 0.151 ----- ----- ----- -0.627 RESID 18 (N): ----- 0.055 ----- ----- ----- -0.410 RESID 19 (Y): ----- -0.349 ----- ----- ----- 0.018 RESID 20 (C): ----- 0.435 ----- ----- ----- -0.619 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: 18 Average Difference: -0.079 +/- 0.269 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: 0.423 ppm Count: 17 Average Difference: 0.036 +/- 0.434 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.805 0.188 RESID 2 (I): H 8.521 8.521 8.490 0.031 RESID 3 (V): HA 3.700 3.700 3.567 0.133 RESID 3 (V): H 8.136 8.136 7.979 0.157 RESID 4 (E): HA 4.262 4.262 3.982 0.280 RESID 4 (E): H 8.316 8.316 8.225 0.091 RESID 5 (Q): HA 4.126 4.126 4.148 -0.022 RESID 5 (Q): H 8.315 8.315 7.968 0.347 RESID 6 (C): HA 4.412 4.412 4.519 -0.107 RESID 6 (C): H 8.315 8.315 8.065 0.250 RESID 7 (C): HA 4.869 4.869 4.579 0.290 RESID 7 (C): H 8.308 8.308 8.296 0.012 RESID 8 (T): HA 4.111 4.111 4.486 -0.375 RESID 8 (T): H 8.217 8.217 8.060 0.157 RESID 9 (S): HA 4.782 4.782 4.697 0.085 RESID 10 (I): HA 4.368 4.368 3.805 0.563 RESID 10 (I): H 7.846 7.846 7.673 0.173 RESID 12 (S): HA 4.611 4.611 4.729 -0.118 RESID 12 (S): H 8.768 8.768 8.717 0.051 RESID 13 (L): HA 3.879 3.879 4.193 -0.314 RESID 13 (L): H 8.616 8.616 8.779 -0.163 RESID 14 (Y): HA 4.200 4.200 4.080 0.120 RESID 14 (Y): H 7.497 7.497 8.213 -0.716 RESID 15 (Q): HA 4.009 4.009 4.011 -0.002 RESID 15 (Q): H 7.583 7.583 7.836 -0.253 RESID 16 (L): HA 4.201 4.201 4.353 -0.152 RESID 16 (L): H 8.117 8.117 8.324 -0.207 RESID 17 (E): HA 4.195 4.195 4.008 0.187 RESID 17 (E): H 8.096 8.096 8.626 -0.530 RESID 18 (N): HA 4.494 4.494 4.370 0.124 RESID 18 (N): H 7.457 7.457 7.742 -0.285 RESID 19 (Y): HA 4.501 4.501 4.478 0.023 RESID 19 (Y): H 7.942 7.942 7.484 0.458 RESID 20 (C): HA 4.771 4.771 4.614 0.157 RESID 20 (C): H 7.518 7.518 7.742 -0.224 N HA C CA CB H RESID 3 (V): ----- 0.133 ----- ----- ----- 0.157 RESID 4 (E): ----- 0.280 ----- ----- ----- 0.091 RESID 5 (Q): ----- -0.022 ----- ----- ----- 0.347 RESID 6 (C): ----- -0.107 ----- ----- ----- 0.250 RESID 7 (C): ----- 0.290 ----- ----- ----- 0.012 RESID 8 (T): ----- -0.375 ----- ----- ----- 0.157 RESID 9 (S): ----- 0.085 ----- ----- ----- ----- RESID 10 (I): ----- 0.563 ----- ----- ----- 0.173 RESID 12 (S): ----- -0.118 ----- ----- ----- 0.051 RESID 13 (L): ----- -0.314 ----- ----- ----- -0.163 RESID 14 (Y): ----- 0.120 ----- ----- ----- -0.716 RESID 15 (Q): ----- -0.002 ----- ----- ----- -0.253 RESID 16 (L): ----- -0.152 ----- ----- ----- -0.207 RESID 17 (E): ----- 0.187 ----- ----- ----- -0.530 RESID 18 (N): ----- 0.124 ----- ----- ----- -0.285 RESID 19 (Y): ----- 0.023 ----- ----- ----- 0.458 RESID 20 (C): ----- 0.157 ----- ----- ----- -0.224 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: 18 Average Difference: -0.059 +/- 0.224 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: 0.301 ppm Count: 17 Average Difference: 0.038 +/- 0.308 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.656 0.337 RESID 2 (I): H 8.521 8.521 8.559 -0.038 RESID 3 (V): HA 3.700 3.700 3.622 0.078 RESID 3 (V): H 8.136 8.136 7.920 0.216 RESID 4 (E): HA 4.262 4.262 4.009 0.253 RESID 4 (E): H 8.316 8.316 8.610 -0.294 RESID 5 (Q): HA 4.126 4.126 4.334 -0.208 RESID 5 (Q): H 8.315 8.315 8.041 0.274 RESID 6 (C): HA 4.412 4.412 4.506 -0.094 RESID 6 (C): H 8.315 8.315 8.356 -0.041 RESID 7 (C): HA 4.869 4.869 4.323 0.546 RESID 7 (C): H 8.308 8.308 8.728 -0.420 RESID 8 (T): HA 4.111 4.111 4.545 -0.434 RESID 8 (T): H 8.217 8.217 7.738 0.479 RESID 9 (S): HA 4.782 4.782 4.609 0.173 RESID 10 (I): HA 4.368 4.368 4.209 0.159 RESID 10 (I): H 7.846 7.846 8.263 -0.417 RESID 12 (S): HA 4.611 4.611 4.461 0.150 RESID 12 (S): H 8.768 8.768 8.083 0.685 RESID 13 (L): HA 3.879 3.879 4.175 -0.296 RESID 13 (L): H 8.616 8.616 8.855 -0.239 RESID 14 (Y): HA 4.200 4.200 4.071 0.129 RESID 14 (Y): H 7.497 7.497 8.196 -0.699 RESID 15 (Q): HA 4.009 4.009 3.826 0.183 RESID 15 (Q): H 7.583 7.583 7.543 0.040 RESID 16 (L): HA 4.201 4.201 4.314 -0.113 RESID 16 (L): H 8.117 8.117 8.534 -0.417 RESID 17 (E): HA 4.195 4.195 3.972 0.223 RESID 17 (E): H 8.096 8.096 8.385 -0.289 RESID 18 (N): HA 4.494 4.494 4.370 0.124 RESID 18 (N): H 7.457 7.457 7.581 -0.124 RESID 19 (Y): HA 4.501 4.501 4.624 -0.123 RESID 19 (Y): H 7.942 7.942 7.809 0.133 RESID 20 (C): HA 4.771 4.771 4.604 0.167 RESID 20 (C): H 7.518 7.518 7.817 -0.299 N HA C CA CB H RESID 3 (V): ----- 0.078 ----- ----- ----- 0.216 RESID 4 (E): ----- 0.253 ----- ----- ----- -0.294 RESID 5 (Q): ----- -0.208 ----- ----- ----- 0.274 RESID 6 (C): ----- -0.094 ----- ----- ----- -0.041 RESID 7 (C): ----- 0.546 ----- ----- ----- -0.420 RESID 8 (T): ----- -0.434 ----- ----- ----- 0.479 RESID 9 (S): ----- 0.173 ----- ----- ----- ----- RESID 10 (I): ----- 0.159 ----- ----- ----- -0.417 RESID 12 (S): ----- 0.150 ----- ----- ----- 0.685 RESID 13 (L): ----- -0.296 ----- ----- ----- -0.239 RESID 14 (Y): ----- 0.129 ----- ----- ----- -0.699 RESID 15 (Q): ----- 0.183 ----- ----- ----- 0.040 RESID 16 (L): ----- -0.113 ----- ----- ----- -0.417 RESID 17 (E): ----- 0.223 ----- ----- ----- -0.289 RESID 18 (N): ----- 0.124 ----- ----- ----- -0.124 RESID 19 (Y): ----- -0.123 ----- ----- ----- 0.133 RESID 20 (C): ----- 0.167 ----- ----- ----- -0.299 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 18 Average Difference: -0.070 +/- 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: 0.359 ppm Count: 17 Average Difference: 0.085 +/- 0.359 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.675 0.318 RESID 2 (I): H 8.521 8.521 8.652 -0.131 RESID 3 (V): HA 3.700 3.700 3.575 0.125 RESID 3 (V): H 8.136 8.136 8.045 0.091 RESID 4 (E): HA 4.262 4.262 4.006 0.256 RESID 4 (E): H 8.316 8.316 8.138 0.178 RESID 5 (Q): HA 4.126 4.126 4.082 0.044 RESID 5 (Q): H 8.315 8.315 8.365 -0.050 RESID 6 (C): HA 4.412 4.412 4.305 0.107 RESID 6 (C): H 8.315 8.315 7.977 0.338 RESID 7 (C): HA 4.869 4.869 4.321 0.548 RESID 7 (C): H 8.308 8.308 8.272 0.036 RESID 8 (T): HA 4.111 4.111 4.326 -0.215 RESID 8 (T): H 8.217 8.217 8.150 0.067 RESID 9 (S): HA 4.782 4.782 4.670 0.112 RESID 10 (I): HA 4.368 4.368 4.062 0.306 RESID 10 (I): H 7.846 7.846 8.236 -0.390 RESID 12 (S): HA 4.611 4.611 4.731 -0.120 RESID 12 (S): H 8.768 8.768 8.162 0.606 RESID 13 (L): HA 3.879 3.879 4.228 -0.349 RESID 13 (L): H 8.616 8.616 8.649 -0.033 RESID 14 (Y): HA 4.200 4.200 4.323 -0.123 RESID 14 (Y): H 7.497 7.497 8.417 -0.920 RESID 15 (Q): HA 4.009 4.009 4.133 -0.124 RESID 15 (Q): H 7.583 7.583 7.793 -0.210 RESID 16 (L): HA 4.201 4.201 4.324 -0.123 RESID 16 (L): H 8.117 8.117 8.289 -0.172 RESID 17 (E): HA 4.195 4.195 3.977 0.218 RESID 17 (E): H 8.096 8.096 8.647 -0.551 RESID 18 (N): HA 4.494 4.494 4.420 0.074 RESID 18 (N): H 7.457 7.457 7.900 -0.443 RESID 19 (Y): HA 4.501 4.501 4.539 -0.038 RESID 19 (Y): H 7.942 7.942 7.725 0.217 RESID 20 (C): HA 4.771 4.771 4.724 0.047 RESID 20 (C): H 7.518 7.518 7.819 -0.301 N HA C CA CB H RESID 3 (V): ----- 0.125 ----- ----- ----- 0.091 RESID 4 (E): ----- 0.256 ----- ----- ----- 0.178 RESID 5 (Q): ----- 0.044 ----- ----- ----- -0.050 RESID 6 (C): ----- 0.107 ----- ----- ----- 0.338 RESID 7 (C): ----- 0.548 ----- ----- ----- 0.036 RESID 8 (T): ----- -0.215 ----- ----- ----- 0.067 RESID 9 (S): ----- 0.112 ----- ----- ----- ----- RESID 10 (I): ----- 0.306 ----- ----- ----- -0.390 RESID 12 (S): ----- -0.120 ----- ----- ----- 0.606 RESID 13 (L): ----- -0.349 ----- ----- ----- -0.033 RESID 14 (Y): ----- -0.123 ----- ----- ----- -0.920 RESID 15 (Q): ----- -0.124 ----- ----- ----- -0.210 RESID 16 (L): ----- -0.123 ----- ----- ----- -0.172 RESID 17 (E): ----- 0.218 ----- ----- ----- -0.551 RESID 18 (N): ----- 0.074 ----- ----- ----- -0.443 RESID 19 (Y): ----- -0.038 ----- ----- ----- 0.217 RESID 20 (C): ----- 0.047 ----- ----- ----- -0.301 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: 18 Average Difference: -0.059 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 17 Average Difference: 0.098 +/- 0.362 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.764 0.229 RESID 2 (I): H 8.521 8.521 8.639 -0.118 RESID 3 (V): HA 3.700 3.700 3.706 -0.006 RESID 3 (V): H 8.136 8.136 7.918 0.218 RESID 4 (E): HA 4.262 4.262 4.037 0.225 RESID 4 (E): H 8.316 8.316 8.469 -0.153 RESID 5 (Q): HA 4.126 4.126 4.232 -0.106 RESID 5 (Q): H 8.315 8.315 7.966 0.349 RESID 6 (C): HA 4.412 4.412 4.446 -0.034 RESID 6 (C): H 8.315 8.315 7.903 0.412 RESID 7 (C): HA 4.869 4.869 4.475 0.394 RESID 7 (C): H 8.308 8.308 8.586 -0.278 RESID 8 (T): HA 4.111 4.111 4.391 -0.280 RESID 8 (T): H 8.217 8.217 8.092 0.125 RESID 9 (S): HA 4.782 4.782 4.635 0.147 RESID 10 (I): HA 4.368 4.368 4.109 0.259 RESID 10 (I): H 7.846 7.846 8.199 -0.353 RESID 12 (S): HA 4.611 4.611 4.634 -0.023 RESID 12 (S): H 8.768 8.768 8.600 0.168 RESID 13 (L): HA 3.879 3.879 4.206 -0.327 RESID 13 (L): H 8.616 8.616 8.834 -0.218 RESID 14 (Y): HA 4.200 4.200 4.046 0.154 RESID 14 (Y): H 7.497 7.497 8.260 -0.763 RESID 15 (Q): HA 4.009 4.009 3.998 0.011 RESID 15 (Q): H 7.583 7.583 7.724 -0.141 RESID 16 (L): HA 4.201 4.201 4.370 -0.169 RESID 16 (L): H 8.117 8.117 8.317 -0.200 RESID 17 (E): HA 4.195 4.195 4.011 0.184 RESID 17 (E): H 8.096 8.096 8.583 -0.487 RESID 18 (N): HA 4.494 4.494 4.395 0.099 RESID 18 (N): H 7.457 7.457 7.584 -0.127 RESID 19 (Y): HA 4.501 4.501 4.503 -0.002 RESID 19 (Y): H 7.942 7.942 7.522 0.420 RESID 20 (C): HA 4.771 4.771 4.681 0.090 RESID 20 (C): H 7.518 7.518 7.828 -0.310 N HA C CA CB H RESID 3 (V): ----- -0.006 ----- ----- ----- 0.218 RESID 4 (E): ----- 0.225 ----- ----- ----- -0.153 RESID 5 (Q): ----- -0.106 ----- ----- ----- 0.349 RESID 6 (C): ----- -0.034 ----- ----- ----- 0.412 RESID 7 (C): ----- 0.394 ----- ----- ----- -0.278 RESID 8 (T): ----- -0.280 ----- ----- ----- 0.125 RESID 9 (S): ----- 0.147 ----- ----- ----- ----- RESID 10 (I): ----- 0.259 ----- ----- ----- -0.353 RESID 12 (S): ----- -0.023 ----- ----- ----- 0.168 RESID 13 (L): ----- -0.327 ----- ----- ----- -0.218 RESID 14 (Y): ----- 0.154 ----- ----- ----- -0.763 RESID 15 (Q): ----- 0.011 ----- ----- ----- -0.141 RESID 16 (L): ----- -0.169 ----- ----- ----- -0.200 RESID 17 (E): ----- 0.184 ----- ----- ----- -0.487 RESID 18 (N): ----- 0.099 ----- ----- ----- -0.127 RESID 19 (Y): ----- -0.002 ----- ----- ----- 0.420 RESID 20 (C): ----- 0.090 ----- ----- ----- -0.310 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: 18 Average Difference: -0.047 +/- 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: 0.329 ppm Count: 17 Average Difference: 0.086 +/- 0.327 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.494 0.499 RESID 2 (I): H 8.521 8.521 8.465 0.056 RESID 3 (V): HA 3.700 3.700 3.673 0.027 RESID 3 (V): H 8.136 8.136 7.876 0.260 RESID 4 (E): HA 4.262 4.262 4.044 0.218 RESID 4 (E): H 8.316 8.316 8.494 -0.178 RESID 5 (Q): HA 4.126 4.126 4.281 -0.155 RESID 5 (Q): H 8.315 8.315 7.902 0.413 RESID 6 (C): HA 4.412 4.412 4.444 -0.032 RESID 6 (C): H 8.315 8.315 7.883 0.432 RESID 7 (C): HA 4.869 4.869 4.489 0.380 RESID 7 (C): H 8.308 8.308 8.129 0.179 RESID 8 (T): HA 4.111 4.111 4.525 -0.414 RESID 8 (T): H 8.217 8.217 8.088 0.129 RESID 9 (S): HA 4.782 4.782 4.683 0.099 RESID 10 (I): HA 4.368 4.368 4.109 0.259 RESID 10 (I): H 7.846 7.846 8.256 -0.410 RESID 12 (S): HA 4.611 4.611 4.666 -0.055 RESID 12 (S): H 8.768 8.768 8.565 0.203 RESID 13 (L): HA 3.879 3.879 4.149 -0.270 RESID 13 (L): H 8.616 8.616 8.922 -0.306 RESID 14 (Y): HA 4.200 4.200 4.024 0.176 RESID 14 (Y): H 7.497 7.497 7.671 -0.174 RESID 15 (Q): HA 4.009 4.009 4.070 -0.061 RESID 15 (Q): H 7.583 7.583 7.706 -0.123 RESID 16 (L): HA 4.201 4.201 4.332 -0.131 RESID 16 (L): H 8.117 8.117 8.710 -0.593 RESID 17 (E): HA 4.195 4.195 4.040 0.155 RESID 17 (E): H 8.096 8.096 8.368 -0.272 RESID 18 (N): HA 4.494 4.494 4.337 0.157 RESID 18 (N): H 7.457 7.457 7.799 -0.342 RESID 19 (Y): HA 4.501 4.501 4.597 -0.096 RESID 19 (Y): H 7.942 7.942 7.600 0.342 RESID 20 (C): HA 4.771 4.771 4.469 0.302 RESID 20 (C): H 7.518 7.518 7.959 -0.441 N HA C CA CB H RESID 3 (V): ----- 0.027 ----- ----- ----- 0.260 RESID 4 (E): ----- 0.218 ----- ----- ----- -0.178 RESID 5 (Q): ----- -0.155 ----- ----- ----- 0.413 RESID 6 (C): ----- -0.032 ----- ----- ----- 0.432 RESID 7 (C): ----- 0.380 ----- ----- ----- 0.179 RESID 8 (T): ----- -0.414 ----- ----- ----- 0.129 RESID 9 (S): ----- 0.099 ----- ----- ----- ----- RESID 10 (I): ----- 0.259 ----- ----- ----- -0.410 RESID 12 (S): ----- -0.055 ----- ----- ----- 0.203 RESID 13 (L): ----- -0.270 ----- ----- ----- -0.306 RESID 14 (Y): ----- 0.176 ----- ----- ----- -0.174 RESID 15 (Q): ----- -0.061 ----- ----- ----- -0.123 RESID 16 (L): ----- -0.131 ----- ----- ----- -0.593 RESID 17 (E): ----- 0.155 ----- ----- ----- -0.272 RESID 18 (N): ----- 0.157 ----- ----- ----- -0.342 RESID 19 (Y): ----- -0.096 ----- ----- ----- 0.342 RESID 20 (C): ----- 0.302 ----- ----- ----- -0.441 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 18 Average Difference: -0.059 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.317 ppm Count: 17 Average Difference: 0.048 +/- 0.323 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.925 0.068 RESID 2 (I): H 8.521 8.521 8.165 0.356 RESID 3 (V): HA 3.700 3.700 3.546 0.154 RESID 3 (V): H 8.136 8.136 8.078 0.058 RESID 4 (E): HA 4.262 4.262 3.973 0.289 RESID 4 (E): H 8.316 8.316 8.014 0.302 RESID 5 (Q): HA 4.126 4.126 4.224 -0.098 RESID 5 (Q): H 8.315 8.315 7.991 0.324 RESID 6 (C): HA 4.412 4.412 4.444 -0.032 RESID 6 (C): H 8.315 8.315 7.980 0.335 RESID 7 (C): HA 4.869 4.869 4.356 0.513 RESID 7 (C): H 8.308 8.308 8.384 -0.076 RESID 8 (T): HA 4.111 4.111 4.479 -0.368 RESID 8 (T): H 8.217 8.217 7.368 0.849 RESID 9 (S): HA 4.782 4.782 4.147 0.635 RESID 10 (I): HA 4.368 4.368 4.340 0.028 RESID 10 (I): H 7.846 7.846 8.069 -0.223 RESID 12 (S): HA 4.611 4.611 4.636 -0.025 RESID 12 (S): H 8.768 8.768 8.599 0.169 RESID 13 (L): HA 3.879 3.879 4.232 -0.353 RESID 13 (L): H 8.616 8.616 8.784 -0.168 RESID 14 (Y): HA 4.200 4.200 4.226 -0.026 RESID 14 (Y): H 7.497 7.497 8.266 -0.769 RESID 15 (Q): HA 4.009 4.009 4.159 -0.150 RESID 15 (Q): H 7.583 7.583 7.786 -0.203 RESID 16 (L): HA 4.201 4.201 4.263 -0.062 RESID 16 (L): H 8.117 8.117 8.334 -0.217 RESID 17 (E): HA 4.195 4.195 3.896 0.299 RESID 17 (E): H 8.096 8.096 8.296 -0.200 RESID 18 (N): HA 4.494 4.494 4.478 0.016 RESID 18 (N): H 7.457 7.457 7.813 -0.356 RESID 19 (Y): HA 4.501 4.501 4.411 0.090 RESID 19 (Y): H 7.942 7.942 8.157 -0.215 RESID 20 (C): HA 4.771 4.771 4.327 0.444 RESID 20 (C): H 7.518 7.518 7.987 -0.469 N HA C CA CB H RESID 3 (V): ----- 0.154 ----- ----- ----- 0.058 RESID 4 (E): ----- 0.289 ----- ----- ----- 0.302 RESID 5 (Q): ----- -0.098 ----- ----- ----- 0.324 RESID 6 (C): ----- -0.032 ----- ----- ----- 0.335 RESID 7 (C): ----- 0.513 ----- ----- ----- -0.076 RESID 8 (T): ----- -0.368 ----- ----- ----- 0.849 RESID 9 (S): ----- 0.635 ----- ----- ----- ----- RESID 10 (I): ----- 0.028 ----- ----- ----- -0.223 RESID 12 (S): ----- -0.025 ----- ----- ----- 0.169 RESID 13 (L): ----- -0.353 ----- ----- ----- -0.168 RESID 14 (Y): ----- -0.026 ----- ----- ----- -0.769 RESID 15 (Q): ----- -0.150 ----- ----- ----- -0.203 RESID 16 (L): ----- -0.062 ----- ----- ----- -0.217 RESID 17 (E): ----- 0.299 ----- ----- ----- -0.200 RESID 18 (N): ----- 0.016 ----- ----- ----- -0.356 RESID 19 (Y): ----- 0.090 ----- ----- ----- -0.215 RESID 20 (C): ----- 0.444 ----- ----- ----- -0.469 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 18 Average Difference: -0.079 +/- 0.272 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: 0.375 ppm Count: 17 Average Difference: 0.030 +/- 0.385 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.741 0.252 RESID 2 (I): H 8.521 8.521 8.639 -0.118 RESID 3 (V): HA 3.700 3.700 3.762 -0.062 RESID 3 (V): H 8.136 8.136 7.837 0.299 RESID 4 (E): HA 4.262 4.262 3.955 0.307 RESID 4 (E): H 8.316 8.316 8.516 -0.200 RESID 5 (Q): HA 4.126 4.126 4.133 -0.007 RESID 5 (Q): H 8.315 8.315 8.098 0.217 RESID 6 (C): HA 4.412 4.412 4.430 -0.018 RESID 6 (C): H 8.315 8.315 8.001 0.314 RESID 7 (C): HA 4.869 4.869 4.523 0.346 RESID 7 (C): H 8.308 8.308 8.051 0.257 RESID 8 (T): HA 4.111 4.111 4.424 -0.313 RESID 8 (T): H 8.217 8.217 7.242 0.975 RESID 9 (S): HA 4.782 4.782 4.544 0.238 RESID 10 (I): HA 4.368 4.368 3.942 0.426 RESID 10 (I): H 7.846 7.846 8.303 -0.457 RESID 12 (S): HA 4.611 4.611 4.555 0.056 RESID 12 (S): H 8.768 8.768 8.617 0.151 RESID 13 (L): HA 3.879 3.879 4.265 -0.386 RESID 13 (L): H 8.616 8.616 8.834 -0.218 RESID 14 (Y): HA 4.200 4.200 4.318 -0.118 RESID 14 (Y): H 7.497 7.497 8.317 -0.820 RESID 15 (Q): HA 4.009 4.009 3.987 0.022 RESID 15 (Q): H 7.583 7.583 7.683 -0.100 RESID 16 (L): HA 4.201 4.201 4.306 -0.105 RESID 16 (L): H 8.117 8.117 8.565 -0.448 RESID 17 (E): HA 4.195 4.195 3.944 0.251 RESID 17 (E): H 8.096 8.096 8.424 -0.328 RESID 18 (N): HA 4.494 4.494 4.432 0.062 RESID 18 (N): H 7.457 7.457 7.701 -0.244 RESID 19 (Y): HA 4.501 4.501 4.434 0.067 RESID 19 (Y): H 7.942 7.942 7.798 0.144 RESID 20 (C): HA 4.771 4.771 4.749 0.022 RESID 20 (C): H 7.518 7.518 7.575 -0.057 N HA C CA CB H RESID 3 (V): ----- -0.062 ----- ----- ----- 0.299 RESID 4 (E): ----- 0.307 ----- ----- ----- -0.200 RESID 5 (Q): ----- -0.007 ----- ----- ----- 0.217 RESID 6 (C): ----- -0.018 ----- ----- ----- 0.314 RESID 7 (C): ----- 0.346 ----- ----- ----- 0.257 RESID 8 (T): ----- -0.313 ----- ----- ----- 0.975 RESID 9 (S): ----- 0.238 ----- ----- ----- ----- RESID 10 (I): ----- 0.426 ----- ----- ----- -0.457 RESID 12 (S): ----- 0.056 ----- ----- ----- 0.151 RESID 13 (L): ----- -0.386 ----- ----- ----- -0.218 RESID 14 (Y): ----- -0.118 ----- ----- ----- -0.820 RESID 15 (Q): ----- 0.022 ----- ----- ----- -0.100 RESID 16 (L): ----- -0.105 ----- ----- ----- -0.448 RESID 17 (E): ----- 0.251 ----- ----- ----- -0.328 RESID 18 (N): ----- 0.062 ----- ----- ----- -0.244 RESID 19 (Y): ----- 0.067 ----- ----- ----- 0.144 RESID 20 (C): ----- 0.022 ----- ----- ----- -0.057 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 18 Average Difference: -0.058 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 17 Average Difference: 0.037 +/- 0.406 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.627 0.366 RESID 2 (I): H 8.521 8.521 8.677 -0.156 RESID 3 (V): HA 3.700 3.700 3.727 -0.027 RESID 3 (V): H 8.136 8.136 7.893 0.243 RESID 4 (E): HA 4.262 4.262 3.950 0.312 RESID 4 (E): H 8.316 8.316 8.249 0.067 RESID 5 (Q): HA 4.126 4.126 4.157 -0.031 RESID 5 (Q): H 8.315 8.315 8.228 0.087 RESID 6 (C): HA 4.412 4.412 4.632 -0.220 RESID 6 (C): H 8.315 8.315 7.943 0.372 RESID 7 (C): HA 4.869 4.869 4.346 0.523 RESID 7 (C): H 8.308 8.308 8.485 -0.177 RESID 8 (T): HA 4.111 4.111 4.447 -0.336 RESID 8 (T): H 8.217 8.217 7.640 0.577 RESID 9 (S): HA 4.782 4.782 4.697 0.085 RESID 10 (I): HA 4.368 4.368 4.192 0.176 RESID 10 (I): H 7.846 7.846 8.377 -0.531 RESID 12 (S): HA 4.611 4.611 4.434 0.177 RESID 12 (S): H 8.768 8.768 8.693 0.075 RESID 13 (L): HA 3.879 3.879 4.120 -0.241 RESID 13 (L): H 8.616 8.616 8.865 -0.249 RESID 14 (Y): HA 4.200 4.200 4.069 0.131 RESID 14 (Y): H 7.497 7.497 8.338 -0.841 RESID 15 (Q): HA 4.009 4.009 4.219 -0.210 RESID 15 (Q): H 7.583 7.583 7.738 -0.155 RESID 16 (L): HA 4.201 4.201 4.238 -0.037 RESID 16 (L): H 8.117 8.117 8.633 -0.516 RESID 17 (E): HA 4.195 4.195 4.075 0.120 RESID 17 (E): H 8.096 8.096 8.402 -0.306 RESID 18 (N): HA 4.494 4.494 4.492 0.002 RESID 18 (N): H 7.457 7.457 7.703 -0.246 RESID 19 (Y): HA 4.501 4.501 4.466 0.035 RESID 19 (Y): H 7.942 7.942 7.862 0.080 RESID 20 (C): HA 4.771 4.771 4.816 -0.045 RESID 20 (C): H 7.518 7.518 7.832 -0.314 N HA C CA CB H RESID 3 (V): ----- -0.027 ----- ----- ----- 0.243 RESID 4 (E): ----- 0.312 ----- ----- ----- 0.067 RESID 5 (Q): ----- -0.031 ----- ----- ----- 0.087 RESID 6 (C): ----- -0.220 ----- ----- ----- 0.372 RESID 7 (C): ----- 0.523 ----- ----- ----- -0.177 RESID 8 (T): ----- -0.336 ----- ----- ----- 0.577 RESID 9 (S): ----- 0.085 ----- ----- ----- ----- RESID 10 (I): ----- 0.176 ----- ----- ----- -0.531 RESID 12 (S): ----- 0.177 ----- ----- ----- 0.075 RESID 13 (L): ----- -0.241 ----- ----- ----- -0.249 RESID 14 (Y): ----- 0.131 ----- ----- ----- -0.841 RESID 15 (Q): ----- -0.210 ----- ----- ----- -0.155 RESID 16 (L): ----- -0.037 ----- ----- ----- -0.516 RESID 17 (E): ----- 0.120 ----- ----- ----- -0.306 RESID 18 (N): ----- 0.002 ----- ----- ----- -0.246 RESID 19 (Y): ----- 0.035 ----- ----- ----- 0.080 RESID 20 (C): ----- -0.045 ----- ----- ----- -0.314 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 18 Average Difference: -0.043 +/- 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: 0.360 ppm Count: 17 Average Difference: 0.117 +/- 0.351 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.712 0.281 RESID 2 (I): H 8.521 8.521 8.155 0.366 RESID 3 (V): HA 3.700 3.700 3.607 0.093 RESID 3 (V): H 8.136 8.136 7.957 0.179 RESID 4 (E): HA 4.262 4.262 4.007 0.255 RESID 4 (E): H 8.316 8.316 7.984 0.332 RESID 5 (Q): HA 4.126 4.126 4.109 0.017 RESID 5 (Q): H 8.315 8.315 8.312 0.003 RESID 6 (C): HA 4.412 4.412 4.464 -0.052 RESID 6 (C): H 8.315 8.315 8.354 -0.039 RESID 7 (C): HA 4.869 4.869 4.303 0.566 RESID 7 (C): H 8.308 8.308 8.335 -0.027 RESID 8 (T): HA 4.111 4.111 4.558 -0.447 RESID 8 (T): H 8.217 8.217 7.761 0.456 RESID 9 (S): HA 4.782 4.782 4.621 0.161 RESID 10 (I): HA 4.368 4.368 4.186 0.182 RESID 10 (I): H 7.846 7.846 8.390 -0.544 RESID 12 (S): HA 4.611 4.611 4.520 0.091 RESID 12 (S): H 8.768 8.768 8.139 0.629 RESID 13 (L): HA 3.879 3.879 4.090 -0.211 RESID 13 (L): H 8.616 8.616 8.840 -0.224 RESID 14 (Y): HA 4.200 4.200 4.084 0.116 RESID 14 (Y): H 7.497 7.497 8.242 -0.745 RESID 15 (Q): HA 4.009 4.009 3.921 0.088 RESID 15 (Q): H 7.583 7.583 7.862 -0.279 RESID 16 (L): HA 4.201 4.201 4.319 -0.118 RESID 16 (L): H 8.117 8.117 8.414 -0.297 RESID 17 (E): HA 4.195 4.195 4.030 0.165 RESID 17 (E): H 8.096 8.096 8.519 -0.423 RESID 18 (N): HA 4.494 4.494 4.347 0.147 RESID 18 (N): H 7.457 7.457 7.734 -0.277 RESID 19 (Y): HA 4.501 4.501 4.473 0.028 RESID 19 (Y): H 7.942 7.942 7.277 0.665 RESID 20 (C): HA 4.771 4.771 4.638 0.133 RESID 20 (C): H 7.518 7.518 7.742 -0.224 N HA C CA CB H RESID 3 (V): ----- 0.093 ----- ----- ----- 0.179 RESID 4 (E): ----- 0.255 ----- ----- ----- 0.332 RESID 5 (Q): ----- 0.017 ----- ----- ----- 0.003 RESID 6 (C): ----- -0.052 ----- ----- ----- -0.039 RESID 7 (C): ----- 0.566 ----- ----- ----- -0.027 RESID 8 (T): ----- -0.447 ----- ----- ----- 0.456 RESID 9 (S): ----- 0.161 ----- ----- ----- ----- RESID 10 (I): ----- 0.182 ----- ----- ----- -0.544 RESID 12 (S): ----- 0.091 ----- ----- ----- 0.629 RESID 13 (L): ----- -0.211 ----- ----- ----- -0.224 RESID 14 (Y): ----- 0.116 ----- ----- ----- -0.745 RESID 15 (Q): ----- 0.088 ----- ----- ----- -0.279 RESID 16 (L): ----- -0.118 ----- ----- ----- -0.297 RESID 17 (E): ----- 0.165 ----- ----- ----- -0.423 RESID 18 (N): ----- 0.147 ----- ----- ----- -0.277 RESID 19 (Y): ----- 0.028 ----- ----- ----- 0.665 RESID 20 (C): ----- 0.133 ----- ----- ----- -0.224 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: 18 Average Difference: -0.083 +/- 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: 0.398 ppm Count: 17 Average Difference: 0.026 +/- 0.410 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.690 0.303 RESID 2 (I): H 8.521 8.521 8.112 0.409 RESID 3 (V): HA 3.700 3.700 3.710 -0.010 RESID 3 (V): H 8.136 8.136 8.020 0.116 RESID 4 (E): HA 4.262 4.262 3.998 0.264 RESID 4 (E): H 8.316 8.316 8.532 -0.216 RESID 5 (Q): HA 4.126 4.126 4.136 -0.010 RESID 5 (Q): H 8.315 8.315 8.225 0.090 RESID 6 (C): HA 4.412 4.412 4.659 -0.247 RESID 6 (C): H 8.315 8.315 7.927 0.388 RESID 7 (C): HA 4.869 4.869 4.345 0.524 RESID 7 (C): H 8.308 8.308 8.375 -0.067 RESID 8 (T): HA 4.111 4.111 4.508 -0.397 RESID 8 (T): H 8.217 8.217 7.675 0.542 RESID 9 (S): HA 4.782 4.782 4.756 0.026 RESID 10 (I): HA 4.368 4.368 4.203 0.165 RESID 10 (I): H 7.846 7.846 8.378 -0.532 RESID 12 (S): HA 4.611 4.611 4.537 0.074 RESID 12 (S): H 8.768 8.768 8.558 0.210 RESID 13 (L): HA 3.879 3.879 4.203 -0.324 RESID 13 (L): H 8.616 8.616 8.777 -0.161 RESID 14 (Y): HA 4.200 4.200 4.021 0.179 RESID 14 (Y): H 7.497 7.497 7.890 -0.393 RESID 15 (Q): HA 4.009 4.009 4.091 -0.082 RESID 15 (Q): H 7.583 7.583 7.588 -0.005 RESID 16 (L): HA 4.201 4.201 4.272 -0.071 RESID 16 (L): H 8.117 8.117 8.458 -0.341 RESID 17 (E): HA 4.195 4.195 3.931 0.264 RESID 17 (E): H 8.096 8.096 8.766 -0.670 RESID 18 (N): HA 4.494 4.494 4.436 0.058 RESID 18 (N): H 7.457 7.457 7.609 -0.152 RESID 19 (Y): HA 4.501 4.501 4.481 0.020 RESID 19 (Y): H 7.942 7.942 7.622 0.320 RESID 20 (C): HA 4.771 4.771 4.620 0.151 RESID 20 (C): H 7.518 7.518 7.907 -0.389 N HA C CA CB H RESID 3 (V): ----- -0.010 ----- ----- ----- 0.116 RESID 4 (E): ----- 0.264 ----- ----- ----- -0.216 RESID 5 (Q): ----- -0.010 ----- ----- ----- 0.090 RESID 6 (C): ----- -0.247 ----- ----- ----- 0.388 RESID 7 (C): ----- 0.524 ----- ----- ----- -0.067 RESID 8 (T): ----- -0.397 ----- ----- ----- 0.542 RESID 9 (S): ----- 0.026 ----- ----- ----- ----- RESID 10 (I): ----- 0.165 ----- ----- ----- -0.532 RESID 12 (S): ----- 0.074 ----- ----- ----- 0.210 RESID 13 (L): ----- -0.324 ----- ----- ----- -0.161 RESID 14 (Y): ----- 0.179 ----- ----- ----- -0.393 RESID 15 (Q): ----- -0.082 ----- ----- ----- -0.005 RESID 16 (L): ----- -0.071 ----- ----- ----- -0.341 RESID 17 (E): ----- 0.264 ----- ----- ----- -0.670 RESID 18 (N): ----- 0.058 ----- ----- ----- -0.152 RESID 19 (Y): ----- 0.020 ----- ----- ----- 0.320 RESID 20 (C): ----- 0.151 ----- ----- ----- -0.389 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 18 Average Difference: -0.049 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.346 ppm Count: 17 Average Difference: 0.050 +/- 0.353 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 4.248 -0.255 RESID 2 (I): H 8.521 8.521 8.215 0.306 RESID 3 (V): HA 3.700 3.700 3.510 0.190 RESID 3 (V): H 8.136 8.136 8.156 -0.020 RESID 4 (E): HA 4.262 4.262 4.140 0.122 RESID 4 (E): H 8.316 8.316 7.719 0.597 RESID 5 (Q): HA 4.126 4.126 4.217 -0.091 RESID 5 (Q): H 8.315 8.315 7.943 0.372 RESID 6 (C): HA 4.412 4.412 4.650 -0.238 RESID 6 (C): H 8.315 8.315 7.979 0.336 RESID 7 (C): HA 4.869 4.869 4.549 0.320 RESID 7 (C): H 8.308 8.308 8.351 -0.043 RESID 8 (T): HA 4.111 4.111 4.427 -0.316 RESID 8 (T): H 8.217 8.217 8.331 -0.114 RESID 9 (S): HA 4.782 4.782 4.608 0.174 RESID 10 (I): HA 4.368 4.368 3.839 0.529 RESID 10 (I): H 7.846 7.846 8.095 -0.249 RESID 12 (S): HA 4.611 4.611 4.598 0.013 RESID 12 (S): H 8.768 8.768 8.367 0.401 RESID 13 (L): HA 3.879 3.879 4.294 -0.415 RESID 13 (L): H 8.616 8.616 8.745 -0.129 RESID 14 (Y): HA 4.200 4.200 4.099 0.101 RESID 14 (Y): H 7.497 7.497 8.368 -0.871 RESID 15 (Q): HA 4.009 4.009 4.038 -0.029 RESID 15 (Q): H 7.583 7.583 7.689 -0.106 RESID 16 (L): HA 4.201 4.201 4.251 -0.050 RESID 16 (L): H 8.117 8.117 8.480 -0.363 RESID 17 (E): HA 4.195 4.195 4.050 0.145 RESID 17 (E): H 8.096 8.096 8.487 -0.391 RESID 18 (N): HA 4.494 4.494 4.333 0.161 RESID 18 (N): H 7.457 7.457 7.849 -0.392 RESID 19 (Y): HA 4.501 4.501 4.514 -0.013 RESID 19 (Y): H 7.942 7.942 7.750 0.192 RESID 20 (C): HA 4.771 4.771 4.687 0.084 RESID 20 (C): H 7.518 7.518 7.756 -0.238 N HA C CA CB H RESID 3 (V): ----- 0.190 ----- ----- ----- -0.020 RESID 4 (E): ----- 0.122 ----- ----- ----- 0.597 RESID 5 (Q): ----- -0.091 ----- ----- ----- 0.372 RESID 6 (C): ----- -0.238 ----- ----- ----- 0.336 RESID 7 (C): ----- 0.320 ----- ----- ----- -0.043 RESID 8 (T): ----- -0.316 ----- ----- ----- -0.114 RESID 9 (S): ----- 0.174 ----- ----- ----- ----- RESID 10 (I): ----- 0.529 ----- ----- ----- -0.249 RESID 12 (S): ----- 0.013 ----- ----- ----- 0.401 RESID 13 (L): ----- -0.415 ----- ----- ----- -0.129 RESID 14 (Y): ----- 0.101 ----- ----- ----- -0.871 RESID 15 (Q): ----- -0.029 ----- ----- ----- -0.106 RESID 16 (L): ----- -0.050 ----- ----- ----- -0.363 RESID 17 (E): ----- 0.145 ----- ----- ----- -0.391 RESID 18 (N): ----- 0.161 ----- ----- ----- -0.392 RESID 19 (Y): ----- -0.013 ----- ----- ----- 0.192 RESID 20 (C): ----- 0.084 ----- ----- ----- -0.238 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 18 Average Difference: -0.024 +/- 0.233 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: 0.364 ppm Count: 17 Average Difference: 0.042 +/- 0.373 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.614 0.379 RESID 2 (I): H 8.521 8.521 8.413 0.108 RESID 3 (V): HA 3.700 3.700 3.634 0.066 RESID 3 (V): H 8.136 8.136 7.863 0.273 RESID 4 (E): HA 4.262 4.262 3.950 0.312 RESID 4 (E): H 8.316 8.316 8.530 -0.214 RESID 5 (Q): HA 4.126 4.126 4.122 0.004 RESID 5 (Q): H 8.315 8.315 8.114 0.201 RESID 6 (C): HA 4.412 4.412 4.527 -0.115 RESID 6 (C): H 8.315 8.315 8.278 0.037 RESID 7 (C): HA 4.869 4.869 4.341 0.528 RESID 7 (C): H 8.308 8.308 8.554 -0.246 RESID 8 (T): HA 4.111 4.111 4.446 -0.335 RESID 8 (T): H 8.217 8.217 7.656 0.561 RESID 9 (S): HA 4.782 4.782 4.676 0.106 RESID 10 (I): HA 4.368 4.368 4.112 0.256 RESID 10 (I): H 7.846 7.846 8.366 -0.520 RESID 12 (S): HA 4.611 4.611 4.535 0.076 RESID 12 (S): H 8.768 8.768 8.581 0.187 RESID 13 (L): HA 3.879 3.879 4.132 -0.253 RESID 13 (L): H 8.616 8.616 8.841 -0.225 RESID 14 (Y): HA 4.200 4.200 4.004 0.196 RESID 14 (Y): H 7.497 7.497 7.751 -0.254 RESID 15 (Q): HA 4.009 4.009 3.994 0.015 RESID 15 (Q): H 7.583 7.583 7.737 -0.154 RESID 16 (L): HA 4.201 4.201 4.270 -0.069 RESID 16 (L): H 8.117 8.117 8.396 -0.279 RESID 17 (E): HA 4.195 4.195 3.975 0.220 RESID 17 (E): H 8.096 8.096 8.556 -0.460 RESID 18 (N): HA 4.494 4.494 4.390 0.104 RESID 18 (N): H 7.457 7.457 7.831 -0.374 RESID 19 (Y): HA 4.501 4.501 4.535 -0.034 RESID 19 (Y): H 7.942 7.942 7.408 0.534 RESID 20 (C): HA 4.771 4.771 4.780 -0.009 RESID 20 (C): H 7.518 7.518 7.834 -0.316 N HA C CA CB H RESID 3 (V): ----- 0.066 ----- ----- ----- 0.273 RESID 4 (E): ----- 0.312 ----- ----- ----- -0.214 RESID 5 (Q): ----- 0.004 ----- ----- ----- 0.201 RESID 6 (C): ----- -0.115 ----- ----- ----- 0.037 RESID 7 (C): ----- 0.528 ----- ----- ----- -0.246 RESID 8 (T): ----- -0.335 ----- ----- ----- 0.561 RESID 9 (S): ----- 0.106 ----- ----- ----- ----- RESID 10 (I): ----- 0.256 ----- ----- ----- -0.520 RESID 12 (S): ----- 0.076 ----- ----- ----- 0.187 RESID 13 (L): ----- -0.253 ----- ----- ----- -0.225 RESID 14 (Y): ----- 0.196 ----- ----- ----- -0.254 RESID 15 (Q): ----- 0.015 ----- ----- ----- -0.154 RESID 16 (L): ----- -0.069 ----- ----- ----- -0.279 RESID 17 (E): ----- 0.220 ----- ----- ----- -0.460 RESID 18 (N): ----- 0.104 ----- ----- ----- -0.374 RESID 19 (Y): ----- -0.034 ----- ----- ----- 0.534 RESID 20 (C): ----- -0.009 ----- ----- ----- -0.316 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 18 Average Difference: -0.080 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.326 ppm Count: 17 Average Difference: 0.067 +/- 0.329 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.759 0.234 RESID 2 (I): H 8.521 8.521 8.637 -0.116 RESID 3 (V): HA 3.700 3.700 3.576 0.124 RESID 3 (V): H 8.136 8.136 7.904 0.232 RESID 4 (E): HA 4.262 4.262 3.946 0.316 RESID 4 (E): H 8.316 8.316 7.953 0.363 RESID 5 (Q): HA 4.126 4.126 4.190 -0.064 RESID 5 (Q): H 8.315 8.315 8.375 -0.060 RESID 6 (C): HA 4.412 4.412 4.617 -0.205 RESID 6 (C): H 8.315 8.315 7.869 0.446 RESID 7 (C): HA 4.869 4.869 4.393 0.476 RESID 7 (C): H 8.308 8.308 8.382 -0.074 RESID 8 (T): HA 4.111 4.111 4.493 -0.382 RESID 8 (T): H 8.217 8.217 7.747 0.470 RESID 9 (S): HA 4.782 4.782 4.143 0.639 RESID 10 (I): HA 4.368 4.368 4.221 0.147 RESID 10 (I): H 7.846 7.846 8.162 -0.316 RESID 12 (S): HA 4.611 4.611 4.795 -0.184 RESID 12 (S): H 8.768 8.768 8.617 0.151 RESID 13 (L): HA 3.879 3.879 4.199 -0.320 RESID 13 (L): H 8.616 8.616 8.858 -0.242 RESID 14 (Y): HA 4.200 4.200 4.070 0.130 RESID 14 (Y): H 7.497 7.497 8.299 -0.802 RESID 15 (Q): HA 4.009 4.009 3.937 0.072 RESID 15 (Q): H 7.583 7.583 8.027 -0.444 RESID 16 (L): HA 4.201 4.201 4.341 -0.140 RESID 16 (L): H 8.117 8.117 8.096 0.021 RESID 17 (E): HA 4.195 4.195 3.992 0.203 RESID 17 (E): H 8.096 8.096 8.726 -0.630 RESID 18 (N): HA 4.494 4.494 4.646 -0.152 RESID 18 (N): H 7.457 7.457 7.511 -0.054 RESID 19 (Y): HA 4.501 4.501 4.403 0.098 RESID 19 (Y): H 7.942 7.942 7.992 -0.050 RESID 20 (C): HA 4.771 4.771 4.573 0.198 RESID 20 (C): H 7.518 7.518 7.944 -0.426 N HA C CA CB H RESID 3 (V): ----- 0.124 ----- ----- ----- 0.232 RESID 4 (E): ----- 0.316 ----- ----- ----- 0.363 RESID 5 (Q): ----- -0.064 ----- ----- ----- -0.060 RESID 6 (C): ----- -0.205 ----- ----- ----- 0.446 RESID 7 (C): ----- 0.476 ----- ----- ----- -0.074 RESID 8 (T): ----- -0.382 ----- ----- ----- 0.470 RESID 9 (S): ----- 0.639 ----- ----- ----- ----- RESID 10 (I): ----- 0.147 ----- ----- ----- -0.316 RESID 12 (S): ----- -0.184 ----- ----- ----- 0.151 RESID 13 (L): ----- -0.320 ----- ----- ----- -0.242 RESID 14 (Y): ----- 0.130 ----- ----- ----- -0.802 RESID 15 (Q): ----- 0.072 ----- ----- ----- -0.444 RESID 16 (L): ----- -0.140 ----- ----- ----- 0.021 RESID 17 (E): ----- 0.203 ----- ----- ----- -0.630 RESID 18 (N): ----- -0.152 ----- ----- ----- -0.054 RESID 19 (Y): ----- 0.098 ----- ----- ----- -0.050 RESID 20 (C): ----- 0.198 ----- ----- ----- -0.426 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 18 Average Difference: -0.066 +/- 0.269 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: 0.363 ppm Count: 17 Average Difference: 0.090 +/- 0.362 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.651 0.342 RESID 2 (I): H 8.521 8.521 8.255 0.266 RESID 3 (V): HA 3.700 3.700 3.601 0.099 RESID 3 (V): H 8.136 8.136 7.921 0.215 RESID 4 (E): HA 4.262 4.262 3.968 0.294 RESID 4 (E): H 8.316 8.316 7.929 0.387 RESID 5 (Q): HA 4.126 4.126 4.121 0.005 RESID 5 (Q): H 8.315 8.315 8.260 0.055 RESID 6 (C): HA 4.412 4.412 4.682 -0.270 RESID 6 (C): H 8.315 8.315 8.026 0.289 RESID 7 (C): HA 4.869 4.869 4.522 0.347 RESID 7 (C): H 8.308 8.308 8.309 -0.001 RESID 8 (T): HA 4.111 4.111 4.472 -0.361 RESID 8 (T): H 8.217 8.217 7.562 0.655 RESID 9 (S): HA 4.782 4.782 4.747 0.035 RESID 10 (I): HA 4.368 4.368 4.151 0.217 RESID 10 (I): H 7.846 7.846 8.366 -0.520 RESID 12 (S): HA 4.611 4.611 4.782 -0.171 RESID 12 (S): H 8.768 8.768 8.565 0.203 RESID 13 (L): HA 3.879 3.879 4.141 -0.262 RESID 13 (L): H 8.616 8.616 8.800 -0.184 RESID 14 (Y): HA 4.200 4.200 4.091 0.109 RESID 14 (Y): H 7.497 7.497 8.333 -0.836 RESID 15 (Q): HA 4.009 4.009 4.247 -0.238 RESID 15 (Q): H 7.583 7.583 7.718 -0.135 RESID 16 (L): HA 4.201 4.201 4.303 -0.102 RESID 16 (L): H 8.117 8.117 8.571 -0.454 RESID 17 (E): HA 4.195 4.195 3.914 0.281 RESID 17 (E): H 8.096 8.096 8.353 -0.257 RESID 18 (N): HA 4.494 4.494 4.411 0.083 RESID 18 (N): H 7.457 7.457 7.937 -0.480 RESID 19 (Y): HA 4.501 4.501 4.552 -0.051 RESID 19 (Y): H 7.942 7.942 7.542 0.400 RESID 20 (C): HA 4.771 4.771 4.779 -0.008 RESID 20 (C): H 7.518 7.518 7.789 -0.271 N HA C CA CB H RESID 3 (V): ----- 0.099 ----- ----- ----- 0.215 RESID 4 (E): ----- 0.294 ----- ----- ----- 0.387 RESID 5 (Q): ----- 0.005 ----- ----- ----- 0.055 RESID 6 (C): ----- -0.270 ----- ----- ----- 0.289 RESID 7 (C): ----- 0.347 ----- ----- ----- -0.001 RESID 8 (T): ----- -0.361 ----- ----- ----- 0.655 RESID 9 (S): ----- 0.035 ----- ----- ----- ----- RESID 10 (I): ----- 0.217 ----- ----- ----- -0.520 RESID 12 (S): ----- -0.171 ----- ----- ----- 0.203 RESID 13 (L): ----- -0.262 ----- ----- ----- -0.184 RESID 14 (Y): ----- 0.109 ----- ----- ----- -0.836 RESID 15 (Q): ----- -0.238 ----- ----- ----- -0.135 RESID 16 (L): ----- -0.102 ----- ----- ----- -0.454 RESID 17 (E): ----- 0.281 ----- ----- ----- -0.257 RESID 18 (N): ----- 0.083 ----- ----- ----- -0.480 RESID 19 (Y): ----- -0.051 ----- ----- ----- 0.400 RESID 20 (C): ----- -0.008 ----- ----- ----- -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: 0.217 ppm Count: 18 Average Difference: -0.020 +/- 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: 0.390 ppm Count: 17 Average Difference: 0.039 +/- 0.400 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.661 0.332 RESID 2 (I): H 8.521 8.521 8.644 -0.123 RESID 3 (V): HA 3.700 3.700 3.679 0.021 RESID 3 (V): H 8.136 8.136 7.870 0.266 RESID 4 (E): HA 4.262 4.262 4.048 0.214 RESID 4 (E): H 8.316 8.316 8.544 -0.228 RESID 5 (Q): HA 4.126 4.126 4.129 -0.003 RESID 5 (Q): H 8.315 8.315 8.167 0.148 RESID 6 (C): HA 4.412 4.412 4.479 -0.067 RESID 6 (C): H 8.315 8.315 7.898 0.417 RESID 7 (C): HA 4.869 4.869 4.275 0.594 RESID 7 (C): H 8.308 8.308 8.354 -0.046 RESID 8 (T): HA 4.111 4.111 4.327 -0.216 RESID 8 (T): H 8.217 8.217 7.872 0.345 RESID 9 (S): HA 4.782 4.782 4.626 0.156 RESID 10 (I): HA 4.368 4.368 4.065 0.303 RESID 10 (I): H 7.846 7.846 8.284 -0.438 RESID 12 (S): HA 4.611 4.611 4.572 0.039 RESID 12 (S): H 8.768 8.768 8.612 0.156 RESID 13 (L): HA 3.879 3.879 4.085 -0.206 RESID 13 (L): H 8.616 8.616 8.849 -0.233 RESID 14 (Y): HA 4.200 4.200 4.077 0.123 RESID 14 (Y): H 7.497 7.497 8.332 -0.835 RESID 15 (Q): HA 4.009 4.009 4.081 -0.072 RESID 15 (Q): H 7.583 7.583 7.670 -0.087 RESID 16 (L): HA 4.201 4.201 4.405 -0.204 RESID 16 (L): H 8.117 8.117 8.461 -0.344 RESID 17 (E): HA 4.195 4.195 3.997 0.198 RESID 17 (E): H 8.096 8.096 8.432 -0.336 RESID 18 (N): HA 4.494 4.494 4.340 0.154 RESID 18 (N): H 7.457 7.457 7.678 -0.221 RESID 19 (Y): HA 4.501 4.501 4.518 -0.017 RESID 19 (Y): H 7.942 7.942 7.253 0.689 RESID 20 (C): HA 4.771 4.771 4.370 0.401 RESID 20 (C): H 7.518 7.518 7.670 -0.152 N HA C CA CB H RESID 3 (V): ----- 0.021 ----- ----- ----- 0.266 RESID 4 (E): ----- 0.214 ----- ----- ----- -0.228 RESID 5 (Q): ----- -0.003 ----- ----- ----- 0.148 RESID 6 (C): ----- -0.067 ----- ----- ----- 0.417 RESID 7 (C): ----- 0.594 ----- ----- ----- -0.046 RESID 8 (T): ----- -0.216 ----- ----- ----- 0.345 RESID 9 (S): ----- 0.156 ----- ----- ----- ----- RESID 10 (I): ----- 0.303 ----- ----- ----- -0.438 RESID 12 (S): ----- 0.039 ----- ----- ----- 0.156 RESID 13 (L): ----- -0.206 ----- ----- ----- -0.233 RESID 14 (Y): ----- 0.123 ----- ----- ----- -0.835 RESID 15 (Q): ----- -0.072 ----- ----- ----- -0.087 RESID 16 (L): ----- -0.204 ----- ----- ----- -0.344 RESID 17 (E): ----- 0.198 ----- ----- ----- -0.336 RESID 18 (N): ----- 0.154 ----- ----- ----- -0.221 RESID 19 (Y): ----- -0.017 ----- ----- ----- 0.689 RESID 20 (C): ----- 0.401 ----- ----- ----- -0.152 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 18 Average Difference: -0.097 +/- 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: 0.360 ppm Count: 17 Average Difference: 0.060 +/- 0.366 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.761 0.232 RESID 2 (I): H 8.521 8.521 8.732 -0.211 RESID 3 (V): HA 3.700 3.700 3.631 0.069 RESID 3 (V): H 8.136 8.136 8.055 0.081 RESID 4 (E): HA 4.262 4.262 4.021 0.241 RESID 4 (E): H 8.316 8.316 8.414 -0.098 RESID 5 (Q): HA 4.126 4.126 4.086 0.040 RESID 5 (Q): H 8.315 8.315 8.294 0.021 RESID 6 (C): HA 4.412 4.412 4.552 -0.140 RESID 6 (C): H 8.315 8.315 8.103 0.212 RESID 7 (C): HA 4.869 4.869 4.387 0.482 RESID 7 (C): H 8.308 8.308 8.367 -0.059 RESID 8 (T): HA 4.111 4.111 4.279 -0.168 RESID 8 (T): H 8.217 8.217 8.270 -0.053 RESID 9 (S): HA 4.782 4.782 4.721 0.061 RESID 10 (I): HA 4.368 4.368 3.968 0.400 RESID 10 (I): H 7.846 7.846 8.400 -0.554 RESID 12 (S): HA 4.611 4.611 4.497 0.114 RESID 12 (S): H 8.768 8.768 8.390 0.378 RESID 13 (L): HA 3.879 3.879 4.159 -0.280 RESID 13 (L): H 8.616 8.616 8.899 -0.283 RESID 14 (Y): HA 4.200 4.200 4.147 0.053 RESID 14 (Y): H 7.497 7.497 8.216 -0.719 RESID 15 (Q): HA 4.009 4.009 4.052 -0.043 RESID 15 (Q): H 7.583 7.583 7.627 -0.044 RESID 16 (L): HA 4.201 4.201 4.309 -0.108 RESID 16 (L): H 8.117 8.117 8.601 -0.484 RESID 17 (E): HA 4.195 4.195 3.992 0.203 RESID 17 (E): H 8.096 8.096 8.427 -0.331 RESID 18 (N): HA 4.494 4.494 4.438 0.056 RESID 18 (N): H 7.457 7.457 7.848 -0.391 RESID 19 (Y): HA 4.501 4.501 4.454 0.047 RESID 19 (Y): H 7.942 7.942 7.596 0.346 RESID 20 (C): HA 4.771 4.771 4.492 0.279 RESID 20 (C): H 7.518 7.518 7.650 -0.132 N HA C CA CB H RESID 3 (V): ----- 0.069 ----- ----- ----- 0.081 RESID 4 (E): ----- 0.241 ----- ----- ----- -0.098 RESID 5 (Q): ----- 0.040 ----- ----- ----- 0.021 RESID 6 (C): ----- -0.140 ----- ----- ----- 0.212 RESID 7 (C): ----- 0.482 ----- ----- ----- -0.059 RESID 8 (T): ----- -0.168 ----- ----- ----- -0.053 RESID 9 (S): ----- 0.061 ----- ----- ----- ----- RESID 10 (I): ----- 0.400 ----- ----- ----- -0.554 RESID 12 (S): ----- 0.114 ----- ----- ----- 0.378 RESID 13 (L): ----- -0.280 ----- ----- ----- -0.283 RESID 14 (Y): ----- 0.053 ----- ----- ----- -0.719 RESID 15 (Q): ----- -0.043 ----- ----- ----- -0.044 RESID 16 (L): ----- -0.108 ----- ----- ----- -0.484 RESID 17 (E): ----- 0.203 ----- ----- ----- -0.331 RESID 18 (N): ----- 0.056 ----- ----- ----- -0.391 RESID 19 (Y): ----- 0.047 ----- ----- ----- 0.346 RESID 20 (C): ----- 0.279 ----- ----- ----- -0.132 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 18 Average Difference: -0.085 +/- 0.197 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: 0.325 ppm Count: 17 Average Difference: 0.136 +/- 0.304 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.815 0.178 RESID 2 (I): H 8.521 8.521 8.227 0.294 RESID 3 (V): HA 3.700 3.700 3.717 -0.017 RESID 3 (V): H 8.136 8.136 7.931 0.205 RESID 4 (E): HA 4.262 4.262 4.044 0.218 RESID 4 (E): H 8.316 8.316 8.580 -0.264 RESID 5 (Q): HA 4.126 4.126 4.199 -0.073 RESID 5 (Q): H 8.315 8.315 7.947 0.368 RESID 6 (C): HA 4.412 4.412 4.513 -0.101 RESID 6 (C): H 8.315 8.315 8.086 0.229 RESID 7 (C): HA 4.869 4.869 4.256 0.613 RESID 7 (C): H 8.308 8.308 8.753 -0.445 RESID 8 (T): HA 4.111 4.111 4.387 -0.276 RESID 8 (T): H 8.217 8.217 8.345 -0.128 RESID 9 (S): HA 4.782 4.782 4.694 0.088 RESID 10 (I): HA 4.368 4.368 4.154 0.214 RESID 10 (I): H 7.846 7.846 8.310 -0.464 RESID 12 (S): HA 4.611 4.611 4.626 -0.015 RESID 12 (S): H 8.768 8.768 8.710 0.058 RESID 13 (L): HA 3.879 3.879 4.260 -0.381 RESID 13 (L): H 8.616 8.616 8.756 -0.140 RESID 14 (Y): HA 4.200 4.200 4.144 0.056 RESID 14 (Y): H 7.497 7.497 8.344 -0.847 RESID 15 (Q): HA 4.009 4.009 4.022 -0.013 RESID 15 (Q): H 7.583 7.583 7.637 -0.054 RESID 16 (L): HA 4.201 4.201 4.339 -0.138 RESID 16 (L): H 8.117 8.117 8.459 -0.342 RESID 17 (E): HA 4.195 4.195 4.000 0.195 RESID 17 (E): H 8.096 8.096 8.474 -0.378 RESID 18 (N): HA 4.494 4.494 4.428 0.066 RESID 18 (N): H 7.457 7.457 7.730 -0.273 RESID 19 (Y): HA 4.501 4.501 4.447 0.054 RESID 19 (Y): H 7.942 7.942 7.847 0.095 RESID 20 (C): HA 4.771 4.771 4.711 0.060 RESID 20 (C): H 7.518 7.518 7.780 -0.262 N HA C CA CB H RESID 3 (V): ----- -0.017 ----- ----- ----- 0.205 RESID 4 (E): ----- 0.218 ----- ----- ----- -0.264 RESID 5 (Q): ----- -0.073 ----- ----- ----- 0.368 RESID 6 (C): ----- -0.101 ----- ----- ----- 0.229 RESID 7 (C): ----- 0.613 ----- ----- ----- -0.445 RESID 8 (T): ----- -0.276 ----- ----- ----- -0.128 RESID 9 (S): ----- 0.088 ----- ----- ----- ----- RESID 10 (I): ----- 0.214 ----- ----- ----- -0.464 RESID 12 (S): ----- -0.015 ----- ----- ----- 0.058 RESID 13 (L): ----- -0.381 ----- ----- ----- -0.140 RESID 14 (Y): ----- 0.056 ----- ----- ----- -0.847 RESID 15 (Q): ----- -0.013 ----- ----- ----- -0.054 RESID 16 (L): ----- -0.138 ----- ----- ----- -0.342 RESID 17 (E): ----- 0.195 ----- ----- ----- -0.378 RESID 18 (N): ----- 0.066 ----- ----- ----- -0.273 RESID 19 (Y): ----- 0.054 ----- ----- ----- 0.095 RESID 20 (C): ----- 0.060 ----- ----- ----- -0.262 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: 18 Average Difference: -0.040 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.340 ppm Count: 17 Average Difference: 0.138 +/- 0.321 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.827 0.166 RESID 2 (I): H 8.521 8.521 8.759 -0.238 RESID 3 (V): HA 3.700 3.700 3.712 -0.012 RESID 3 (V): H 8.136 8.136 7.946 0.190 RESID 4 (E): HA 4.262 4.262 4.007 0.255 RESID 4 (E): H 8.316 8.316 8.428 -0.112 RESID 5 (Q): HA 4.126 4.126 4.193 -0.067 RESID 5 (Q): H 8.315 8.315 8.014 0.301 RESID 6 (C): HA 4.412 4.412 4.381 0.031 RESID 6 (C): H 8.315 8.315 8.392 -0.077 RESID 7 (C): HA 4.869 4.869 4.279 0.590 RESID 7 (C): H 8.308 8.308 8.533 -0.225 RESID 8 (T): HA 4.111 4.111 4.528 -0.417 RESID 8 (T): H 8.217 8.217 7.598 0.619 RESID 9 (S): HA 4.782 4.782 4.667 0.115 RESID 10 (I): HA 4.368 4.368 4.141 0.227 RESID 10 (I): H 7.846 7.846 8.408 -0.562 RESID 12 (S): HA 4.611 4.611 4.465 0.146 RESID 12 (S): H 8.768 8.768 8.042 0.726 RESID 13 (L): HA 3.879 3.879 4.150 -0.271 RESID 13 (L): H 8.616 8.616 8.804 -0.188 RESID 14 (Y): HA 4.200 4.200 4.157 0.043 RESID 14 (Y): H 7.497 7.497 8.254 -0.757 RESID 15 (Q): HA 4.009 4.009 4.207 -0.198 RESID 15 (Q): H 7.583 7.583 7.779 -0.196 RESID 16 (L): HA 4.201 4.201 4.288 -0.087 RESID 16 (L): H 8.117 8.117 8.761 -0.644 RESID 17 (E): HA 4.195 4.195 3.990 0.205 RESID 17 (E): H 8.096 8.096 8.388 -0.292 RESID 18 (N): HA 4.494 4.494 4.473 0.021 RESID 18 (N): H 7.457 7.457 8.106 -0.649 RESID 19 (Y): HA 4.501 4.501 4.492 0.009 RESID 19 (Y): H 7.942 7.942 8.096 -0.154 RESID 20 (C): HA 4.771 4.771 4.679 0.092 RESID 20 (C): H 7.518 7.518 8.016 -0.498 N HA C CA CB H RESID 3 (V): ----- -0.012 ----- ----- ----- 0.190 RESID 4 (E): ----- 0.255 ----- ----- ----- -0.112 RESID 5 (Q): ----- -0.067 ----- ----- ----- 0.301 RESID 6 (C): ----- 0.031 ----- ----- ----- -0.077 RESID 7 (C): ----- 0.590 ----- ----- ----- -0.225 RESID 8 (T): ----- -0.417 ----- ----- ----- 0.619 RESID 9 (S): ----- 0.115 ----- ----- ----- ----- RESID 10 (I): ----- 0.227 ----- ----- ----- -0.562 RESID 12 (S): ----- 0.146 ----- ----- ----- 0.726 RESID 13 (L): ----- -0.271 ----- ----- ----- -0.188 RESID 14 (Y): ----- 0.043 ----- ----- ----- -0.757 RESID 15 (Q): ----- -0.198 ----- ----- ----- -0.196 RESID 16 (L): ----- -0.087 ----- ----- ----- -0.644 RESID 17 (E): ----- 0.205 ----- ----- ----- -0.292 RESID 18 (N): ----- 0.021 ----- ----- ----- -0.649 RESID 19 (Y): ----- 0.009 ----- ----- ----- -0.154 RESID 20 (C): ----- 0.092 ----- ----- ----- -0.498 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 18 Average Difference: -0.047 +/- 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: 0.442 ppm Count: 17 Average Difference: 0.162 +/- 0.424 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.830 0.163 RESID 2 (I): H 8.521 8.521 8.579 -0.058 RESID 3 (V): HA 3.700 3.700 3.582 0.118 RESID 3 (V): H 8.136 8.136 8.177 -0.041 RESID 4 (E): HA 4.262 4.262 3.986 0.276 RESID 4 (E): H 8.316 8.316 7.887 0.429 RESID 5 (Q): HA 4.126 4.126 4.106 0.020 RESID 5 (Q): H 8.315 8.315 8.401 -0.086 RESID 6 (C): HA 4.412 4.412 4.423 -0.011 RESID 6 (C): H 8.315 8.315 8.099 0.216 RESID 7 (C): HA 4.869 4.869 4.244 0.625 RESID 7 (C): H 8.308 8.308 8.198 0.110 RESID 8 (T): HA 4.111 4.111 4.356 -0.245 RESID 8 (T): H 8.217 8.217 7.544 0.673 RESID 9 (S): HA 4.782 4.782 4.139 0.643 RESID 10 (I): HA 4.368 4.368 3.870 0.498 RESID 10 (I): H 7.846 7.846 8.139 -0.293 RESID 12 (S): HA 4.611 4.611 4.708 -0.097 RESID 12 (S): H 8.768 8.768 8.532 0.236 RESID 13 (L): HA 3.879 3.879 4.324 -0.445 RESID 13 (L): H 8.616 8.616 8.755 -0.139 RESID 14 (Y): HA 4.200 4.200 4.301 -0.101 RESID 14 (Y): H 7.497 7.497 8.174 -0.677 RESID 15 (Q): HA 4.009 4.009 4.053 -0.044 RESID 15 (Q): H 7.583 7.583 7.813 -0.230 RESID 16 (L): HA 4.201 4.201 4.156 0.045 RESID 16 (L): H 8.117 8.117 8.341 -0.224 RESID 17 (E): HA 4.195 4.195 3.980 0.215 RESID 17 (E): H 8.096 8.096 8.467 -0.371 RESID 18 (N): HA 4.494 4.494 4.461 0.033 RESID 18 (N): H 7.457 7.457 7.912 -0.455 RESID 19 (Y): HA 4.501 4.501 4.394 0.107 RESID 19 (Y): H 7.942 7.942 7.702 0.240 RESID 20 (C): HA 4.771 4.771 4.703 0.068 RESID 20 (C): H 7.518 7.518 7.780 -0.262 N HA C CA CB H RESID 3 (V): ----- 0.118 ----- ----- ----- -0.041 RESID 4 (E): ----- 0.276 ----- ----- ----- 0.429 RESID 5 (Q): ----- 0.020 ----- ----- ----- -0.086 RESID 6 (C): ----- -0.011 ----- ----- ----- 0.216 RESID 7 (C): ----- 0.625 ----- ----- ----- 0.110 RESID 8 (T): ----- -0.245 ----- ----- ----- 0.673 RESID 9 (S): ----- 0.643 ----- ----- ----- ----- RESID 10 (I): ----- 0.498 ----- ----- ----- -0.293 RESID 12 (S): ----- -0.097 ----- ----- ----- 0.236 RESID 13 (L): ----- -0.445 ----- ----- ----- -0.139 RESID 14 (Y): ----- -0.101 ----- ----- ----- -0.677 RESID 15 (Q): ----- -0.044 ----- ----- ----- -0.230 RESID 16 (L): ----- 0.045 ----- ----- ----- -0.224 RESID 17 (E): ----- 0.215 ----- ----- ----- -0.371 RESID 18 (N): ----- 0.033 ----- ----- ----- -0.455 RESID 19 (Y): ----- 0.107 ----- ----- ----- 0.240 RESID 20 (C): ----- 0.068 ----- ----- ----- -0.262 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 18 Average Difference: -0.104 +/- 0.279 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: 0.334 ppm Count: 17 Average Difference: 0.055 +/- 0.340 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.760 0.233 RESID 2 (I): H 8.521 8.521 8.682 -0.161 RESID 3 (V): HA 3.700 3.700 3.515 0.185 RESID 3 (V): H 8.136 8.136 8.114 0.022 RESID 4 (E): HA 4.262 4.262 4.047 0.215 RESID 4 (E): H 8.316 8.316 8.341 -0.025 RESID 5 (Q): HA 4.126 4.126 4.065 0.061 RESID 5 (Q): H 8.315 8.315 8.051 0.264 RESID 6 (C): HA 4.412 4.412 4.283 0.129 RESID 6 (C): H 8.315 8.315 8.136 0.179 RESID 7 (C): HA 4.869 4.869 4.322 0.547 RESID 7 (C): H 8.308 8.308 8.182 0.126 RESID 8 (T): HA 4.111 4.111 4.446 -0.335 RESID 8 (T): H 8.217 8.217 7.713 0.504 RESID 9 (S): HA 4.782 4.782 4.667 0.115 RESID 10 (I): HA 4.368 4.368 4.090 0.278 RESID 10 (I): H 7.846 7.846 8.178 -0.332 RESID 12 (S): HA 4.611 4.611 4.728 -0.117 RESID 12 (S): H 8.768 8.768 8.734 0.034 RESID 13 (L): HA 3.879 3.879 4.198 -0.319 RESID 13 (L): H 8.616 8.616 8.949 -0.333 RESID 14 (Y): HA 4.200 4.200 4.488 -0.288 RESID 14 (Y): H 7.497 7.497 8.350 -0.853 RESID 15 (Q): HA 4.009 4.009 4.271 -0.262 RESID 15 (Q): H 7.583 7.583 8.287 -0.704 RESID 16 (L): HA 4.201 4.201 4.287 -0.086 RESID 16 (L): H 8.117 8.117 8.419 -0.302 RESID 17 (E): HA 4.195 4.195 4.030 0.165 RESID 17 (E): H 8.096 8.096 8.539 -0.443 RESID 18 (N): HA 4.494 4.494 4.516 -0.022 RESID 18 (N): H 7.457 7.457 7.928 -0.471 RESID 19 (Y): HA 4.501 4.501 4.487 0.014 RESID 19 (Y): H 7.942 7.942 8.080 -0.138 RESID 20 (C): HA 4.771 4.771 4.787 -0.016 RESID 20 (C): H 7.518 7.518 7.857 -0.339 N HA C CA CB H RESID 3 (V): ----- 0.185 ----- ----- ----- 0.022 RESID 4 (E): ----- 0.215 ----- ----- ----- -0.025 RESID 5 (Q): ----- 0.061 ----- ----- ----- 0.264 RESID 6 (C): ----- 0.129 ----- ----- ----- 0.179 RESID 7 (C): ----- 0.547 ----- ----- ----- 0.126 RESID 8 (T): ----- -0.335 ----- ----- ----- 0.504 RESID 9 (S): ----- 0.115 ----- ----- ----- ----- RESID 10 (I): ----- 0.278 ----- ----- ----- -0.332 RESID 12 (S): ----- -0.117 ----- ----- ----- 0.034 RESID 13 (L): ----- -0.319 ----- ----- ----- -0.333 RESID 14 (Y): ----- -0.288 ----- ----- ----- -0.853 RESID 15 (Q): ----- -0.262 ----- ----- ----- -0.704 RESID 16 (L): ----- -0.086 ----- ----- ----- -0.302 RESID 17 (E): ----- 0.165 ----- ----- ----- -0.443 RESID 18 (N): ----- -0.022 ----- ----- ----- -0.471 RESID 19 (Y): ----- 0.014 ----- ----- ----- -0.138 RESID 20 (C): ----- -0.016 ----- ----- ----- -0.339 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 18 Average Difference: -0.028 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 17 Average Difference: 0.175 +/- 0.351 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.669 0.324 RESID 2 (I): H 8.521 8.521 8.044 0.476 RESID 3 (V): HA 3.700 3.700 3.529 0.171 RESID 3 (V): H 8.136 8.136 7.899 0.237 RESID 4 (E): HA 4.262 4.262 3.971 0.291 RESID 4 (E): H 8.316 8.316 8.214 0.102 RESID 5 (Q): HA 4.126 4.126 4.103 0.023 RESID 5 (Q): H 8.315 8.315 8.114 0.201 RESID 6 (C): HA 4.412 4.412 4.754 -0.342 RESID 6 (C): H 8.315 8.315 8.250 0.065 RESID 7 (C): HA 4.869 4.869 4.324 0.545 RESID 7 (C): H 8.308 8.308 8.454 -0.146 RESID 8 (T): HA 4.111 4.111 4.370 -0.259 RESID 8 (T): H 8.217 8.217 7.583 0.634 RESID 9 (S): HA 4.782 4.782 4.725 0.057 RESID 10 (I): HA 4.368 4.368 4.077 0.291 RESID 10 (I): H 7.846 7.846 8.345 -0.499 RESID 12 (S): HA 4.611 4.611 4.622 -0.011 RESID 12 (S): H 8.768 8.768 8.095 0.673 RESID 13 (L): HA 3.879 3.879 4.175 -0.296 RESID 13 (L): H 8.616 8.616 8.715 -0.099 RESID 14 (Y): HA 4.200 4.200 4.089 0.111 RESID 14 (Y): H 7.497 7.497 8.364 -0.867 RESID 15 (Q): HA 4.009 4.009 4.033 -0.024 RESID 15 (Q): H 7.583 7.583 7.887 -0.304 RESID 16 (L): HA 4.201 4.201 4.300 -0.099 RESID 16 (L): H 8.117 8.117 8.380 -0.263 RESID 17 (E): HA 4.195 4.195 4.009 0.186 RESID 17 (E): H 8.096 8.096 8.341 -0.245 RESID 18 (N): HA 4.494 4.494 4.301 0.193 RESID 18 (N): H 7.457 7.457 7.593 -0.136 RESID 19 (Y): HA 4.501 4.501 4.691 -0.190 RESID 19 (Y): H 7.942 7.942 7.645 0.297 RESID 20 (C): HA 4.771 4.771 4.462 0.309 RESID 20 (C): H 7.518 7.518 7.964 -0.446 N HA C CA CB H RESID 3 (V): ----- 0.171 ----- ----- ----- 0.237 RESID 4 (E): ----- 0.291 ----- ----- ----- 0.102 RESID 5 (Q): ----- 0.023 ----- ----- ----- 0.201 RESID 6 (C): ----- -0.342 ----- ----- ----- 0.065 RESID 7 (C): ----- 0.545 ----- ----- ----- -0.146 RESID 8 (T): ----- -0.259 ----- ----- ----- 0.634 RESID 9 (S): ----- 0.057 ----- ----- ----- ----- RESID 10 (I): ----- 0.291 ----- ----- ----- -0.499 RESID 12 (S): ----- -0.011 ----- ----- ----- 0.673 RESID 13 (L): ----- -0.296 ----- ----- ----- -0.099 RESID 14 (Y): ----- 0.111 ----- ----- ----- -0.867 RESID 15 (Q): ----- -0.024 ----- ----- ----- -0.304 RESID 16 (L): ----- -0.099 ----- ----- ----- -0.263 RESID 17 (E): ----- 0.186 ----- ----- ----- -0.245 RESID 18 (N): ----- 0.193 ----- ----- ----- -0.136 RESID 19 (Y): ----- -0.190 ----- ----- ----- 0.297 RESID 20 (C): ----- 0.309 ----- ----- ----- -0.446 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 18 Average Difference: -0.071 +/- 0.244 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: 0.402 ppm Count: 17 Average Difference: 0.019 +/- 0.414 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 4.018 -0.025 RESID 2 (I): H 8.521 8.521 8.286 0.235 RESID 3 (V): HA 3.700 3.700 3.651 0.049 RESID 3 (V): H 8.136 8.136 8.129 0.007 RESID 4 (E): HA 4.262 4.262 4.132 0.130 RESID 4 (E): H 8.316 8.316 8.505 -0.189 RESID 5 (Q): HA 4.126 4.126 4.256 -0.130 RESID 5 (Q): H 8.315 8.315 8.002 0.313 RESID 6 (C): HA 4.412 4.412 4.424 -0.012 RESID 6 (C): H 8.315 8.315 8.204 0.111 RESID 7 (C): HA 4.869 4.869 4.451 0.418 RESID 7 (C): H 8.308 8.308 8.273 0.035 RESID 8 (T): HA 4.111 4.111 4.428 -0.317 RESID 8 (T): H 8.217 8.217 8.516 -0.299 RESID 9 (S): HA 4.782 4.782 4.579 0.203 RESID 10 (I): HA 4.368 4.368 3.799 0.569 RESID 10 (I): H 7.846 7.846 7.909 -0.063 RESID 12 (S): HA 4.611 4.611 4.730 -0.119 RESID 12 (S): H 8.768 8.768 8.239 0.529 RESID 13 (L): HA 3.879 3.879 4.084 -0.205 RESID 13 (L): H 8.616 8.616 8.865 -0.249 RESID 14 (Y): HA 4.200 4.200 4.042 0.158 RESID 14 (Y): H 7.497 7.497 8.347 -0.850 RESID 15 (Q): HA 4.009 4.009 4.325 -0.316 RESID 15 (Q): H 7.583 7.583 7.896 -0.313 RESID 16 (L): HA 4.201 4.201 4.274 -0.073 RESID 16 (L): H 8.117 8.117 8.829 -0.712 RESID 17 (E): HA 4.195 4.195 4.060 0.135 RESID 17 (E): H 8.096 8.096 8.587 -0.491 RESID 18 (N): HA 4.494 4.494 4.490 0.004 RESID 18 (N): H 7.457 7.457 7.864 -0.407 RESID 19 (Y): HA 4.501 4.501 4.429 0.072 RESID 19 (Y): H 7.942 7.942 7.579 0.363 RESID 20 (C): HA 4.771 4.771 4.378 0.393 RESID 20 (C): H 7.518 7.518 7.759 -0.241 N HA C CA CB H RESID 3 (V): ----- 0.049 ----- ----- ----- 0.007 RESID 4 (E): ----- 0.130 ----- ----- ----- -0.189 RESID 5 (Q): ----- -0.130 ----- ----- ----- 0.313 RESID 6 (C): ----- -0.012 ----- ----- ----- 0.111 RESID 7 (C): ----- 0.418 ----- ----- ----- 0.035 RESID 8 (T): ----- -0.317 ----- ----- ----- -0.299 RESID 9 (S): ----- 0.203 ----- ----- ----- ----- RESID 10 (I): ----- 0.569 ----- ----- ----- -0.063 RESID 12 (S): ----- -0.119 ----- ----- ----- 0.529 RESID 13 (L): ----- -0.205 ----- ----- ----- -0.249 RESID 14 (Y): ----- 0.158 ----- ----- ----- -0.850 RESID 15 (Q): ----- -0.316 ----- ----- ----- -0.313 RESID 16 (L): ----- -0.073 ----- ----- ----- -0.712 RESID 17 (E): ----- 0.135 ----- ----- ----- -0.491 RESID 18 (N): ----- 0.004 ----- ----- ----- -0.407 RESID 19 (Y): ----- 0.072 ----- ----- ----- 0.363 RESID 20 (C): ----- 0.393 ----- ----- ----- -0.241 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 18 Average Difference: -0.052 +/- 0.242 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: 0.388 ppm Count: 17 Average Difference: 0.131 +/- 0.377 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.638 0.355 RESID 2 (I): H 8.521 8.521 8.287 0.234 RESID 3 (V): HA 3.700 3.700 3.555 0.145 RESID 3 (V): H 8.136 8.136 7.969 0.167 RESID 4 (E): HA 4.262 4.262 4.196 0.067 RESID 4 (E): H 8.316 8.316 7.797 0.519 RESID 5 (Q): HA 4.126 4.126 4.196 -0.070 RESID 5 (Q): H 8.315 8.315 8.231 0.084 RESID 6 (C): HA 4.412 4.412 4.505 -0.093 RESID 6 (C): H 8.315 8.315 7.958 0.357 RESID 7 (C): HA 4.869 4.869 4.465 0.404 RESID 7 (C): H 8.308 8.308 8.141 0.167 RESID 8 (T): HA 4.111 4.111 4.449 -0.338 RESID 8 (T): H 8.217 8.217 8.203 0.014 RESID 9 (S): HA 4.782 4.782 4.705 0.077 RESID 10 (I): HA 4.368 4.368 4.050 0.318 RESID 10 (I): H 7.846 7.846 8.204 -0.358 RESID 12 (S): HA 4.611 4.611 4.779 -0.168 RESID 12 (S): H 8.768 8.768 8.554 0.214 RESID 13 (L): HA 3.879 3.879 4.275 -0.396 RESID 13 (L): H 8.616 8.616 8.755 -0.139 RESID 14 (Y): HA 4.200 4.200 4.055 0.145 RESID 14 (Y): H 7.497 7.497 8.056 -0.559 RESID 15 (Q): HA 4.009 4.009 4.016 -0.007 RESID 15 (Q): H 7.583 7.583 7.835 -0.252 RESID 16 (L): HA 4.201 4.201 4.169 0.032 RESID 16 (L): H 8.117 8.117 8.137 -0.020 RESID 17 (E): HA 4.195 4.195 4.011 0.184 RESID 17 (E): H 8.096 8.096 8.352 -0.256 RESID 18 (N): HA 4.494 4.494 4.424 0.070 RESID 18 (N): H 7.457 7.457 7.748 -0.291 RESID 19 (Y): HA 4.501 4.501 4.617 -0.116 RESID 19 (Y): H 7.942 7.942 7.518 0.424 RESID 20 (C): HA 4.771 4.771 4.777 -0.006 RESID 20 (C): H 7.518 7.518 7.813 -0.295 N HA C CA CB H RESID 3 (V): ----- 0.145 ----- ----- ----- 0.167 RESID 4 (E): ----- 0.067 ----- ----- ----- 0.519 RESID 5 (Q): ----- -0.070 ----- ----- ----- 0.084 RESID 6 (C): ----- -0.093 ----- ----- ----- 0.357 RESID 7 (C): ----- 0.404 ----- ----- ----- 0.167 RESID 8 (T): ----- -0.338 ----- ----- ----- 0.014 RESID 9 (S): ----- 0.077 ----- ----- ----- ----- RESID 10 (I): ----- 0.318 ----- ----- ----- -0.358 RESID 12 (S): ----- -0.168 ----- ----- ----- 0.214 RESID 13 (L): ----- -0.396 ----- ----- ----- -0.139 RESID 14 (Y): ----- 0.145 ----- ----- ----- -0.559 RESID 15 (Q): ----- -0.007 ----- ----- ----- -0.252 RESID 16 (L): ----- 0.032 ----- ----- ----- -0.020 RESID 17 (E): ----- 0.184 ----- ----- ----- -0.256 RESID 18 (N): ----- 0.070 ----- ----- ----- -0.291 RESID 19 (Y): ----- -0.116 ----- ----- ----- 0.424 RESID 20 (C): ----- -0.006 ----- ----- ----- -0.295 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 18 Average Difference: -0.033 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.297 ppm Count: 17 Average Difference: -0.001 +/- 0.306 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.691 0.302 RESID 2 (I): H 8.521 8.521 8.632 -0.111 RESID 3 (V): HA 3.700 3.700 3.598 0.102 RESID 3 (V): H 8.136 8.136 7.924 0.212 RESID 4 (E): HA 4.262 4.262 4.016 0.246 RESID 4 (E): H 8.316 8.316 8.421 -0.105 RESID 5 (Q): HA 4.126 4.126 4.087 0.039 RESID 5 (Q): H 8.315 8.315 8.216 0.099 RESID 6 (C): HA 4.412 4.412 4.388 0.024 RESID 6 (C): H 8.315 8.315 7.809 0.506 RESID 7 (C): HA 4.869 4.869 4.459 0.410 RESID 7 (C): H 8.308 8.308 8.282 0.026 RESID 8 (T): HA 4.111 4.111 4.438 -0.327 RESID 8 (T): H 8.217 8.217 7.921 0.296 RESID 9 (S): HA 4.782 4.782 4.132 0.650 RESID 10 (I): HA 4.368 4.368 4.239 0.129 RESID 10 (I): H 7.846 7.846 8.141 -0.295 RESID 12 (S): HA 4.611 4.611 4.842 -0.231 RESID 12 (S): H 8.768 8.768 8.745 0.023 RESID 13 (L): HA 3.879 3.879 4.326 -0.447 RESID 13 (L): H 8.616 8.616 8.744 -0.128 RESID 14 (Y): HA 4.200 4.200 4.082 0.118 RESID 14 (Y): H 7.497 7.497 8.129 -0.632 RESID 15 (Q): HA 4.009 4.009 4.009 -0.000 RESID 15 (Q): H 7.583 7.583 7.664 -0.081 RESID 16 (L): HA 4.201 4.201 4.386 -0.185 RESID 16 (L): H 8.117 8.117 8.588 -0.471 RESID 17 (E): HA 4.195 4.195 4.005 0.190 RESID 17 (E): H 8.096 8.096 8.344 -0.248 RESID 18 (N): HA 4.494 4.494 4.361 0.133 RESID 18 (N): H 7.457 7.457 7.742 -0.285 RESID 19 (Y): HA 4.501 4.501 4.579 -0.078 RESID 19 (Y): H 7.942 7.942 7.790 0.152 RESID 20 (C): HA 4.771 4.771 4.759 0.012 RESID 20 (C): H 7.518 7.518 7.833 -0.315 N HA C CA CB H RESID 3 (V): ----- 0.102 ----- ----- ----- 0.212 RESID 4 (E): ----- 0.246 ----- ----- ----- -0.105 RESID 5 (Q): ----- 0.039 ----- ----- ----- 0.099 RESID 6 (C): ----- 0.024 ----- ----- ----- 0.506 RESID 7 (C): ----- 0.410 ----- ----- ----- 0.026 RESID 8 (T): ----- -0.327 ----- ----- ----- 0.296 RESID 9 (S): ----- 0.650 ----- ----- ----- ----- RESID 10 (I): ----- 0.129 ----- ----- ----- -0.295 RESID 12 (S): ----- -0.231 ----- ----- ----- 0.023 RESID 13 (L): ----- -0.447 ----- ----- ----- -0.128 RESID 14 (Y): ----- 0.118 ----- ----- ----- -0.632 RESID 15 (Q): ----- -0.000 ----- ----- ----- -0.081 RESID 16 (L): ----- -0.185 ----- ----- ----- -0.471 RESID 17 (E): ----- 0.190 ----- ----- ----- -0.248 RESID 18 (N): ----- 0.133 ----- ----- ----- -0.285 RESID 19 (Y): ----- -0.078 ----- ----- ----- 0.152 RESID 20 (C): ----- 0.012 ----- ----- ----- -0.315 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 18 Average Difference: -0.060 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.289 ppm Count: 17 Average Difference: 0.080 +/- 0.286 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.742 0.251 RESID 2 (I): H 8.521 8.521 8.256 0.265 RESID 3 (V): HA 3.700 3.700 3.686 0.014 RESID 3 (V): H 8.136 8.136 7.899 0.237 RESID 4 (E): HA 4.262 4.262 4.007 0.255 RESID 4 (E): H 8.316 8.316 8.656 -0.340 RESID 5 (Q): HA 4.126 4.126 4.216 -0.090 RESID 5 (Q): H 8.315 8.315 7.819 0.496 RESID 6 (C): HA 4.412 4.412 4.517 -0.105 RESID 6 (C): H 8.315 8.315 8.110 0.205 RESID 7 (C): HA 4.869 4.869 4.293 0.576 RESID 7 (C): H 8.308 8.308 8.463 -0.155 RESID 8 (T): HA 4.111 4.111 4.482 -0.371 RESID 8 (T): H 8.217 8.217 7.927 0.290 RESID 9 (S): HA 4.782 4.782 4.678 0.104 RESID 10 (I): HA 4.368 4.368 4.108 0.260 RESID 10 (I): H 7.846 7.846 8.316 -0.470 RESID 12 (S): HA 4.611 4.611 4.686 -0.075 RESID 12 (S): H 8.768 8.768 8.626 0.142 RESID 13 (L): HA 3.879 3.879 4.123 -0.244 RESID 13 (L): H 8.616 8.616 8.853 -0.237 RESID 14 (Y): HA 4.200 4.200 4.022 0.178 RESID 14 (Y): H 7.497 7.497 8.262 -0.765 RESID 15 (Q): HA 4.009 4.009 4.149 -0.141 RESID 15 (Q): H 7.583 7.583 7.666 -0.083 RESID 16 (L): HA 4.201 4.201 4.238 -0.037 RESID 16 (L): H 8.117 8.117 8.741 -0.624 RESID 17 (E): HA 4.195 4.195 3.959 0.236 RESID 17 (E): H 8.096 8.096 8.669 -0.573 RESID 18 (N): HA 4.494 4.494 4.633 -0.139 RESID 18 (N): H 7.457 7.457 7.857 -0.400 RESID 19 (Y): HA 4.501 4.501 4.525 -0.024 RESID 19 (Y): H 7.942 7.942 7.998 -0.056 RESID 20 (C): HA 4.771 4.771 4.466 0.305 RESID 20 (C): H 7.518 7.518 8.159 -0.641 N HA C CA CB H RESID 3 (V): ----- 0.014 ----- ----- ----- 0.237 RESID 4 (E): ----- 0.255 ----- ----- ----- -0.340 RESID 5 (Q): ----- -0.090 ----- ----- ----- 0.496 RESID 6 (C): ----- -0.105 ----- ----- ----- 0.205 RESID 7 (C): ----- 0.576 ----- ----- ----- -0.155 RESID 8 (T): ----- -0.371 ----- ----- ----- 0.290 RESID 9 (S): ----- 0.104 ----- ----- ----- ----- RESID 10 (I): ----- 0.260 ----- ----- ----- -0.470 RESID 12 (S): ----- -0.075 ----- ----- ----- 0.142 RESID 13 (L): ----- -0.244 ----- ----- ----- -0.237 RESID 14 (Y): ----- 0.178 ----- ----- ----- -0.765 RESID 15 (Q): ----- -0.141 ----- ----- ----- -0.083 RESID 16 (L): ----- -0.037 ----- ----- ----- -0.624 RESID 17 (E): ----- 0.236 ----- ----- ----- -0.573 RESID 18 (N): ----- -0.139 ----- ----- ----- -0.400 RESID 19 (Y): ----- -0.024 ----- ----- ----- -0.056 RESID 20 (C): ----- 0.305 ----- ----- ----- -0.641 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: 18 Average Difference: -0.053 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 17 Average Difference: 0.159 +/- 0.386 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.807 0.186 RESID 2 (I): H 8.521 8.521 8.682 -0.161 RESID 3 (V): HA 3.700 3.700 3.584 0.116 RESID 3 (V): H 8.136 8.136 8.010 0.126 RESID 4 (E): HA 4.262 4.262 3.995 0.267 RESID 4 (E): H 8.316 8.316 8.451 -0.135 RESID 5 (Q): HA 4.126 4.126 4.152 -0.026 RESID 5 (Q): H 8.315 8.315 8.127 0.188 RESID 6 (C): HA 4.412 4.412 4.618 -0.206 RESID 6 (C): H 8.315 8.315 8.310 0.005 RESID 7 (C): HA 4.869 4.869 4.379 0.490 RESID 7 (C): H 8.308 8.308 8.372 -0.064 RESID 8 (T): HA 4.111 4.111 4.478 -0.367 RESID 8 (T): H 8.217 8.217 7.639 0.578 RESID 9 (S): HA 4.782 4.782 4.721 0.061 RESID 10 (I): HA 4.368 4.368 4.137 0.231 RESID 10 (I): H 7.846 7.846 8.417 -0.571 RESID 12 (S): HA 4.611 4.611 4.460 0.151 RESID 12 (S): H 8.768 8.768 8.574 0.194 RESID 13 (L): HA 3.879 3.879 4.110 -0.231 RESID 13 (L): H 8.616 8.616 8.840 -0.224 RESID 14 (Y): HA 4.200 4.200 4.084 0.116 RESID 14 (Y): H 7.497 7.497 8.382 -0.885 RESID 15 (Q): HA 4.009 4.009 4.224 -0.215 RESID 15 (Q): H 7.583 7.583 7.945 -0.362 RESID 16 (L): HA 4.201 4.201 4.338 -0.137 RESID 16 (L): H 8.117 8.117 8.517 -0.400 RESID 17 (E): HA 4.195 4.195 3.979 0.216 RESID 17 (E): H 8.096 8.096 8.555 -0.459 RESID 18 (N): HA 4.494 4.494 4.298 0.196 RESID 18 (N): H 7.457 7.457 7.782 -0.325 RESID 19 (Y): HA 4.501 4.501 4.526 -0.025 RESID 19 (Y): H 7.942 7.942 7.668 0.274 RESID 20 (C): HA 4.771 4.771 4.545 0.226 RESID 20 (C): H 7.518 7.518 8.189 -0.671 N HA C CA CB H RESID 3 (V): ----- 0.116 ----- ----- ----- 0.126 RESID 4 (E): ----- 0.267 ----- ----- ----- -0.135 RESID 5 (Q): ----- -0.026 ----- ----- ----- 0.188 RESID 6 (C): ----- -0.206 ----- ----- ----- 0.005 RESID 7 (C): ----- 0.490 ----- ----- ----- -0.064 RESID 8 (T): ----- -0.367 ----- ----- ----- 0.578 RESID 9 (S): ----- 0.061 ----- ----- ----- ----- RESID 10 (I): ----- 0.231 ----- ----- ----- -0.571 RESID 12 (S): ----- 0.151 ----- ----- ----- 0.194 RESID 13 (L): ----- -0.231 ----- ----- ----- -0.224 RESID 14 (Y): ----- 0.116 ----- ----- ----- -0.885 RESID 15 (Q): ----- -0.215 ----- ----- ----- -0.362 RESID 16 (L): ----- -0.137 ----- ----- ----- -0.400 RESID 17 (E): ----- 0.216 ----- ----- ----- -0.459 RESID 18 (N): ----- 0.196 ----- ----- ----- -0.325 RESID 19 (Y): ----- -0.025 ----- ----- ----- 0.274 RESID 20 (C): ----- 0.226 ----- ----- ----- -0.671 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: 18 Average Difference: -0.058 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 17 Average Difference: 0.170 +/- 0.377 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.680 0.313 RESID 2 (I): H 8.521 8.521 8.475 0.046 RESID 3 (V): HA 3.700 3.700 3.662 0.038 RESID 3 (V): H 8.136 8.136 7.942 0.194 RESID 4 (E): HA 4.262 4.262 4.016 0.246 RESID 4 (E): H 8.316 8.316 8.554 -0.238 RESID 5 (Q): HA 4.126 4.126 4.228 -0.102 RESID 5 (Q): H 8.315 8.315 7.921 0.394 RESID 6 (C): HA 4.412 4.412 4.464 -0.052 RESID 6 (C): H 8.315 8.315 7.926 0.389 RESID 7 (C): HA 4.869 4.869 4.303 0.566 RESID 7 (C): H 8.308 8.308 8.133 0.175 RESID 8 (T): HA 4.111 4.111 4.430 -0.319 RESID 8 (T): H 8.217 8.217 7.487 0.730 RESID 9 (S): HA 4.782 4.782 4.175 0.607 RESID 10 (I): HA 4.368 4.368 4.250 0.118 RESID 10 (I): H 7.846 7.846 8.160 -0.314 RESID 12 (S): HA 4.611 4.611 4.744 -0.133 RESID 12 (S): H 8.768 8.768 8.173 0.595 RESID 13 (L): HA 3.879 3.879 4.211 -0.332 RESID 13 (L): H 8.616 8.616 8.745 -0.129 RESID 14 (Y): HA 4.200 4.200 4.088 0.112 RESID 14 (Y): H 7.497 7.497 7.730 -0.233 RESID 15 (Q): HA 4.009 4.009 4.049 -0.040 RESID 15 (Q): H 7.583 7.583 7.603 -0.020 RESID 16 (L): HA 4.201 4.201 4.305 -0.104 RESID 16 (L): H 8.117 8.117 8.304 -0.187 RESID 17 (E): HA 4.195 4.195 4.022 0.173 RESID 17 (E): H 8.096 8.096 8.362 -0.266 RESID 18 (N): HA 4.494 4.494 4.281 0.213 RESID 18 (N): H 7.457 7.457 7.879 -0.422 RESID 19 (Y): HA 4.501 4.501 4.549 -0.048 RESID 19 (Y): H 7.942 7.942 7.199 0.744 RESID 20 (C): HA 4.771 4.771 4.689 0.082 RESID 20 (C): H 7.518 7.518 7.243 0.275 N HA C CA CB H RESID 3 (V): ----- 0.038 ----- ----- ----- 0.194 RESID 4 (E): ----- 0.246 ----- ----- ----- -0.238 RESID 5 (Q): ----- -0.102 ----- ----- ----- 0.394 RESID 6 (C): ----- -0.052 ----- ----- ----- 0.389 RESID 7 (C): ----- 0.566 ----- ----- ----- 0.175 RESID 8 (T): ----- -0.319 ----- ----- ----- 0.730 RESID 9 (S): ----- 0.607 ----- ----- ----- ----- RESID 10 (I): ----- 0.118 ----- ----- ----- -0.314 RESID 12 (S): ----- -0.133 ----- ----- ----- 0.595 RESID 13 (L): ----- -0.332 ----- ----- ----- -0.129 RESID 14 (Y): ----- 0.112 ----- ----- ----- -0.233 RESID 15 (Q): ----- -0.040 ----- ----- ----- -0.020 RESID 16 (L): ----- -0.104 ----- ----- ----- -0.187 RESID 17 (E): ----- 0.173 ----- ----- ----- -0.266 RESID 18 (N): ----- 0.213 ----- ----- ----- -0.422 RESID 19 (Y): ----- -0.048 ----- ----- ----- 0.744 RESID 20 (C): ----- 0.082 ----- ----- ----- 0.275 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 18 Average Difference: -0.074 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 17 Average Difference: -0.102 +/- 0.373 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.713 0.280 RESID 2 (I): H 8.521 8.521 8.089 0.432 RESID 3 (V): HA 3.700 3.700 3.617 0.083 RESID 3 (V): H 8.136 8.136 8.095 0.041 RESID 4 (E): HA 4.262 4.262 4.059 0.203 RESID 4 (E): H 8.316 8.316 8.528 -0.212 RESID 5 (Q): HA 4.126 4.126 4.263 -0.137 RESID 5 (Q): H 8.315 8.315 7.828 0.487 RESID 6 (C): HA 4.412 4.412 4.558 -0.146 RESID 6 (C): H 8.315 8.315 7.847 0.468 RESID 7 (C): HA 4.869 4.869 4.607 0.262 RESID 7 (C): H 8.308 8.308 7.854 0.454 RESID 8 (T): HA 4.111 4.111 4.396 -0.285 RESID 8 (T): H 8.217 8.217 7.214 1.003 RESID 9 (S): HA 4.782 4.782 4.293 0.489 RESID 10 (I): HA 4.368 4.368 3.926 0.442 RESID 10 (I): H 7.846 7.846 7.913 -0.067 RESID 12 (S): HA 4.611 4.611 4.511 0.100 RESID 12 (S): H 8.768 8.768 8.395 0.373 RESID 13 (L): HA 3.879 3.879 4.251 -0.372 RESID 13 (L): H 8.616 8.616 8.741 -0.125 RESID 14 (Y): HA 4.200 4.200 4.066 0.134 RESID 14 (Y): H 7.497 7.497 8.416 -0.919 RESID 15 (Q): HA 4.009 4.009 4.163 -0.154 RESID 15 (Q): H 7.583 7.583 7.768 -0.185 RESID 16 (L): HA 4.201 4.201 4.399 -0.198 RESID 16 (L): H 8.117 8.117 8.359 -0.242 RESID 17 (E): HA 4.195 4.195 4.017 0.178 RESID 17 (E): H 8.096 8.096 8.506 -0.410 RESID 18 (N): HA 4.494 4.494 4.404 0.090 RESID 18 (N): H 7.457 7.457 7.848 -0.391 RESID 19 (Y): HA 4.501 4.501 4.489 0.012 RESID 19 (Y): H 7.942 7.942 7.804 0.138 RESID 20 (C): HA 4.771 4.771 4.395 0.376 RESID 20 (C): H 7.518 7.518 7.970 -0.452 N HA C CA CB H RESID 3 (V): ----- 0.083 ----- ----- ----- 0.041 RESID 4 (E): ----- 0.203 ----- ----- ----- -0.212 RESID 5 (Q): ----- -0.137 ----- ----- ----- 0.487 RESID 6 (C): ----- -0.146 ----- ----- ----- 0.468 RESID 7 (C): ----- 0.262 ----- ----- ----- 0.454 RESID 8 (T): ----- -0.285 ----- ----- ----- 1.003 RESID 9 (S): ----- 0.489 ----- ----- ----- ----- RESID 10 (I): ----- 0.442 ----- ----- ----- -0.067 RESID 12 (S): ----- 0.100 ----- ----- ----- 0.373 RESID 13 (L): ----- -0.372 ----- ----- ----- -0.125 RESID 14 (Y): ----- 0.134 ----- ----- ----- -0.919 RESID 15 (Q): ----- -0.154 ----- ----- ----- -0.185 RESID 16 (L): ----- -0.198 ----- ----- ----- -0.242 RESID 17 (E): ----- 0.178 ----- ----- ----- -0.410 RESID 18 (N): ----- 0.090 ----- ----- ----- -0.391 RESID 19 (Y): ----- 0.012 ----- ----- ----- 0.138 RESID 20 (C): ----- 0.376 ----- ----- ----- -0.452 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 18 Average Difference: -0.075 +/- 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: 0.456 ppm Count: 17 Average Difference: -0.023 +/- 0.470 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.830 0.163 RESID 2 (I): H 8.521 8.521 8.334 0.187 RESID 3 (V): HA 3.700 3.700 3.668 0.032 RESID 3 (V): H 8.136 8.136 8.111 0.025 RESID 4 (E): HA 4.262 4.262 3.989 0.273 RESID 4 (E): H 8.316 8.316 8.578 -0.262 RESID 5 (Q): HA 4.126 4.126 4.092 0.034 RESID 5 (Q): H 8.315 8.315 8.047 0.268 RESID 6 (C): HA 4.412 4.412 4.722 -0.310 RESID 6 (C): H 8.315 8.315 8.270 0.045 RESID 7 (C): HA 4.869 4.869 4.246 0.623 RESID 7 (C): H 8.308 8.308 8.562 -0.254 RESID 8 (T): HA 4.111 4.111 4.373 -0.262 RESID 8 (T): H 8.217 8.217 7.837 0.380 RESID 9 (S): HA 4.782 4.782 4.703 0.079 RESID 10 (I): HA 4.368 4.368 3.829 0.539 RESID 10 (I): H 7.846 7.846 8.510 -0.664 RESID 12 (S): HA 4.611 4.611 4.544 0.067 RESID 12 (S): H 8.768 8.768 8.539 0.229 RESID 13 (L): HA 3.879 3.879 4.137 -0.258 RESID 13 (L): H 8.616 8.616 8.780 -0.164 RESID 14 (Y): HA 4.200 4.200 4.128 0.072 RESID 14 (Y): H 7.497 7.497 8.344 -0.847 RESID 15 (Q): HA 4.009 4.009 4.231 -0.222 RESID 15 (Q): H 7.583 7.583 7.672 -0.089 RESID 16 (L): HA 4.201 4.201 4.094 0.107 RESID 16 (L): H 8.117 8.117 8.539 -0.422 RESID 17 (E): HA 4.195 4.195 4.028 0.167 RESID 17 (E): H 8.096 8.096 8.522 -0.426 RESID 18 (N): HA 4.494 4.494 4.515 -0.021 RESID 18 (N): H 7.457 7.457 7.875 -0.418 RESID 19 (Y): HA 4.501 4.501 4.451 0.050 RESID 19 (Y): H 7.942 7.942 7.667 0.275 RESID 20 (C): HA 4.771 4.771 4.463 0.308 RESID 20 (C): H 7.518 7.518 7.663 -0.145 N HA C CA CB H RESID 3 (V): ----- 0.032 ----- ----- ----- 0.025 RESID 4 (E): ----- 0.273 ----- ----- ----- -0.262 RESID 5 (Q): ----- 0.034 ----- ----- ----- 0.268 RESID 6 (C): ----- -0.310 ----- ----- ----- 0.045 RESID 7 (C): ----- 0.623 ----- ----- ----- -0.254 RESID 8 (T): ----- -0.262 ----- ----- ----- 0.380 RESID 9 (S): ----- 0.079 ----- ----- ----- ----- RESID 10 (I): ----- 0.539 ----- ----- ----- -0.664 RESID 12 (S): ----- 0.067 ----- ----- ----- 0.229 RESID 13 (L): ----- -0.258 ----- ----- ----- -0.164 RESID 14 (Y): ----- 0.072 ----- ----- ----- -0.847 RESID 15 (Q): ----- -0.222 ----- ----- ----- -0.089 RESID 16 (L): ----- 0.107 ----- ----- ----- -0.422 RESID 17 (E): ----- 0.167 ----- ----- ----- -0.426 RESID 18 (N): ----- -0.021 ----- ----- ----- -0.418 RESID 19 (Y): ----- 0.050 ----- ----- ----- 0.275 RESID 20 (C): ----- 0.308 ----- ----- ----- -0.145 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 18 Average Difference: -0.080 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 17 Average Difference: 0.134 +/- 0.350 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.764 0.229 RESID 2 (I): H 8.521 8.521 8.556 -0.035 RESID 3 (V): HA 3.700 3.700 3.689 0.011 RESID 3 (V): H 8.136 8.136 8.117 0.019 RESID 4 (E): HA 4.262 4.262 3.897 0.365 RESID 4 (E): H 8.316 8.316 7.895 0.421 RESID 5 (Q): HA 4.126 4.126 4.067 0.059 RESID 5 (Q): H 8.315 8.315 8.342 -0.027 RESID 6 (C): HA 4.412 4.412 4.687 -0.275 RESID 6 (C): H 8.315 8.315 8.153 0.162 RESID 7 (C): HA 4.869 4.869 4.411 0.458 RESID 7 (C): H 8.308 8.308 8.387 -0.079 RESID 8 (T): HA 4.111 4.111 4.479 -0.368 RESID 8 (T): H 8.217 8.217 7.669 0.548 RESID 9 (S): HA 4.782 4.782 4.770 0.012 RESID 10 (I): HA 4.368 4.368 4.119 0.249 RESID 10 (I): H 7.846 7.846 8.407 -0.561 RESID 12 (S): HA 4.611 4.611 4.603 0.008 RESID 12 (S): H 8.768 8.768 8.553 0.215 RESID 13 (L): HA 3.879 3.879 4.112 -0.233 RESID 13 (L): H 8.616 8.616 8.800 -0.184 RESID 14 (Y): HA 4.200 4.200 4.360 -0.160 RESID 14 (Y): H 7.497 7.497 8.389 -0.892 RESID 15 (Q): HA 4.009 4.009 4.086 -0.077 RESID 15 (Q): H 7.583 7.583 7.733 -0.150 RESID 16 (L): HA 4.201 4.201 4.243 -0.042 RESID 16 (L): H 8.117 8.117 8.378 -0.261 RESID 17 (E): HA 4.195 4.195 3.903 0.292 RESID 17 (E): H 8.096 8.096 8.652 -0.556 RESID 18 (N): HA 4.494 4.494 4.472 0.022 RESID 18 (N): H 7.457 7.457 7.833 -0.376 RESID 19 (Y): HA 4.501 4.501 4.445 0.056 RESID 19 (Y): H 7.942 7.942 7.851 0.091 RESID 20 (C): HA 4.771 4.771 4.747 0.024 RESID 20 (C): H 7.518 7.518 7.838 -0.320 N HA C CA CB H RESID 3 (V): ----- 0.011 ----- ----- ----- 0.019 RESID 4 (E): ----- 0.365 ----- ----- ----- 0.421 RESID 5 (Q): ----- 0.059 ----- ----- ----- -0.027 RESID 6 (C): ----- -0.275 ----- ----- ----- 0.162 RESID 7 (C): ----- 0.458 ----- ----- ----- -0.079 RESID 8 (T): ----- -0.368 ----- ----- ----- 0.548 RESID 9 (S): ----- 0.012 ----- ----- ----- ----- RESID 10 (I): ----- 0.249 ----- ----- ----- -0.561 RESID 12 (S): ----- 0.008 ----- ----- ----- 0.215 RESID 13 (L): ----- -0.233 ----- ----- ----- -0.184 RESID 14 (Y): ----- -0.160 ----- ----- ----- -0.892 RESID 15 (Q): ----- -0.077 ----- ----- ----- -0.150 RESID 16 (L): ----- -0.042 ----- ----- ----- -0.261 RESID 17 (E): ----- 0.292 ----- ----- ----- -0.556 RESID 18 (N): ----- 0.022 ----- ----- ----- -0.376 RESID 19 (Y): ----- 0.056 ----- ----- ----- 0.091 RESID 20 (C): ----- 0.024 ----- ----- ----- -0.320 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: 18 Average Difference: -0.035 +/- 0.221 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: 0.372 ppm Count: 17 Average Difference: 0.117 +/- 0.364 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.863 0.130 RESID 2 (I): H 8.521 8.521 8.183 0.338 RESID 3 (V): HA 3.700 3.700 3.714 -0.014 RESID 3 (V): H 8.136 8.136 8.095 0.041 RESID 4 (E): HA 4.262 4.262 4.010 0.252 RESID 4 (E): H 8.316 8.316 8.566 -0.250 RESID 5 (Q): HA 4.126 4.126 4.079 0.047 RESID 5 (Q): H 8.315 8.315 8.064 0.251 RESID 6 (C): HA 4.412 4.412 4.754 -0.342 RESID 6 (C): H 8.315 8.315 8.002 0.313 RESID 7 (C): HA 4.869 4.869 4.255 0.614 RESID 7 (C): H 8.308 8.308 8.418 -0.110 RESID 8 (T): HA 4.111 4.111 4.373 -0.262 RESID 8 (T): H 8.217 8.217 7.837 0.380 RESID 9 (S): HA 4.782 4.782 4.678 0.104 RESID 10 (I): HA 4.368 4.368 3.939 0.429 RESID 10 (I): H 7.846 7.846 8.519 -0.673 RESID 12 (S): HA 4.611 4.611 4.794 -0.183 RESID 12 (S): H 8.768 8.768 8.085 0.683 RESID 13 (L): HA 3.879 3.879 4.140 -0.261 RESID 13 (L): H 8.616 8.616 8.677 -0.061 RESID 14 (Y): HA 4.200 4.200 4.031 0.169 RESID 14 (Y): H 7.497 7.497 8.439 -0.942 RESID 15 (Q): HA 4.009 4.009 3.946 0.063 RESID 15 (Q): H 7.583 7.583 7.865 -0.282 RESID 16 (L): HA 4.201 4.201 4.199 0.002 RESID 16 (L): H 8.117 8.117 8.684 -0.567 RESID 17 (E): HA 4.195 4.195 4.001 0.194 RESID 17 (E): H 8.096 8.096 8.793 -0.697 RESID 18 (N): HA 4.494 4.494 4.429 0.065 RESID 18 (N): H 7.457 7.457 7.673 -0.216 RESID 19 (Y): HA 4.501 4.501 4.434 0.067 RESID 19 (Y): H 7.942 7.942 7.925 0.017 RESID 20 (C): HA 4.771 4.771 4.911 -0.140 RESID 20 (C): H 7.518 7.518 7.989 -0.471 N HA C CA CB H RESID 3 (V): ----- -0.014 ----- ----- ----- 0.041 RESID 4 (E): ----- 0.252 ----- ----- ----- -0.250 RESID 5 (Q): ----- 0.047 ----- ----- ----- 0.251 RESID 6 (C): ----- -0.342 ----- ----- ----- 0.313 RESID 7 (C): ----- 0.614 ----- ----- ----- -0.110 RESID 8 (T): ----- -0.262 ----- ----- ----- 0.380 RESID 9 (S): ----- 0.104 ----- ----- ----- ----- RESID 10 (I): ----- 0.429 ----- ----- ----- -0.673 RESID 12 (S): ----- -0.183 ----- ----- ----- 0.683 RESID 13 (L): ----- -0.261 ----- ----- ----- -0.061 RESID 14 (Y): ----- 0.169 ----- ----- ----- -0.942 RESID 15 (Q): ----- 0.063 ----- ----- ----- -0.282 RESID 16 (L): ----- 0.002 ----- ----- ----- -0.567 RESID 17 (E): ----- 0.194 ----- ----- ----- -0.697 RESID 18 (N): ----- 0.065 ----- ----- ----- -0.216 RESID 19 (Y): ----- 0.067 ----- ----- ----- 0.017 RESID 20 (C): ----- -0.140 ----- ----- ----- -0.471 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 18 Average Difference: -0.052 +/- 0.242 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: 0.451 ppm Count: 17 Average Difference: 0.132 +/- 0.445 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.864 0.129 RESID 2 (I): H 8.521 8.521 8.607 -0.086 RESID 3 (V): HA 3.700 3.700 4.023 -0.323 RESID 3 (V): H 8.136 8.136 8.112 0.024 RESID 4 (E): HA 4.262 4.262 4.115 0.147 RESID 4 (E): H 8.316 8.316 8.642 -0.326 RESID 5 (Q): HA 4.126 4.126 4.125 0.001 RESID 5 (Q): H 8.315 8.315 8.117 0.198 RESID 6 (C): HA 4.412 4.412 4.383 0.029 RESID 6 (C): H 8.315 8.315 8.011 0.304 RESID 7 (C): HA 4.869 4.869 4.267 0.602 RESID 7 (C): H 8.308 8.308 8.455 -0.147 RESID 8 (T): HA 4.111 4.111 4.337 -0.226 RESID 8 (T): H 8.217 8.217 7.877 0.340 RESID 9 (S): HA 4.782 4.782 4.184 0.598 RESID 10 (I): HA 4.368 4.368 4.234 0.134 RESID 10 (I): H 7.846 7.846 8.116 -0.270 RESID 12 (S): HA 4.611 4.611 4.760 -0.149 RESID 12 (S): H 8.768 8.768 8.591 0.177 RESID 13 (L): HA 3.879 3.879 4.165 -0.286 RESID 13 (L): H 8.616 8.616 9.009 -0.393 RESID 14 (Y): HA 4.200 4.200 4.070 0.130 RESID 14 (Y): H 7.497 7.497 7.526 -0.029 RESID 15 (Q): HA 4.009 4.009 3.651 0.358 RESID 15 (Q): H 7.583 7.583 7.744 -0.161 RESID 16 (L): HA 4.201 4.201 4.193 0.008 RESID 16 (L): H 8.117 8.117 7.975 0.142 RESID 17 (E): HA 4.195 4.195 3.987 0.208 RESID 17 (E): H 8.096 8.096 8.307 -0.211 RESID 18 (N): HA 4.494 4.494 4.467 0.027 RESID 18 (N): H 7.457 7.457 7.590 -0.133 RESID 19 (Y): HA 4.501 4.501 4.414 0.087 RESID 19 (Y): H 7.942 7.942 7.482 0.460 RESID 20 (C): HA 4.771 4.771 4.719 0.052 RESID 20 (C): H 7.518 7.518 7.894 -0.376 N HA C CA CB H RESID 3 (V): ----- -0.323 ----- ----- ----- 0.024 RESID 4 (E): ----- 0.147 ----- ----- ----- -0.326 RESID 5 (Q): ----- 0.001 ----- ----- ----- 0.198 RESID 6 (C): ----- 0.029 ----- ----- ----- 0.304 RESID 7 (C): ----- 0.602 ----- ----- ----- -0.147 RESID 8 (T): ----- -0.226 ----- ----- ----- 0.340 RESID 9 (S): ----- 0.598 ----- ----- ----- ----- RESID 10 (I): ----- 0.134 ----- ----- ----- -0.270 RESID 12 (S): ----- -0.149 ----- ----- ----- 0.177 RESID 13 (L): ----- -0.286 ----- ----- ----- -0.393 RESID 14 (Y): ----- 0.130 ----- ----- ----- -0.029 RESID 15 (Q): ----- 0.358 ----- ----- ----- -0.161 RESID 16 (L): ----- 0.008 ----- ----- ----- 0.142 RESID 17 (E): ----- 0.208 ----- ----- ----- -0.211 RESID 18 (N): ----- 0.027 ----- ----- ----- -0.133 RESID 19 (Y): ----- 0.087 ----- ----- ----- 0.460 RESID 20 (C): ----- 0.052 ----- ----- ----- -0.376 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: 18 Average Difference: -0.085 +/- 0.255 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: 0.255 ppm Count: 17 Average Difference: 0.029 +/- 0.261 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.993 3.993 3.616 0.377 RESID 2 (I): H 8.521 8.521 8.518 0.003 RESID 3 (V): HA 3.700 3.700 3.568 0.132 RESID 3 (V): H 8.136 8.136 8.044 0.092 RESID 4 (E): HA 4.262 4.262 3.927 0.335 RESID 4 (E): H 8.316 8.316 8.427 -0.111 RESID 5 (Q): HA 4.126 4.126 4.109 0.017 RESID 5 (Q): H 8.315 8.315 8.482 -0.167 RESID 6 (C): HA 4.412 4.412 4.463 -0.051 RESID 6 (C): H 8.315 8.315 8.054 0.261 RESID 7 (C): HA 4.869 4.869 4.326 0.543 RESID 7 (C): H 8.308 8.308 8.767 -0.459 RESID 8 (T): HA 4.111 4.111 4.252 -0.141 RESID 8 (T): H 8.217 8.217 7.906 0.311 RESID 9 (S): HA 4.782 4.782 4.671 0.111 RESID 10 (I): HA 4.368 4.368 4.154 0.214 RESID 10 (I): H 7.846 7.846 8.328 -0.482 RESID 12 (S): HA 4.611 4.611 4.797 -0.186 RESID 12 (S): H 8.768 8.768 8.270 0.498 RESID 13 (L): HA 3.879 3.879 4.061 -0.182 RESID 13 (L): H 8.616 8.616 8.797 -0.181 RESID 14 (Y): HA 4.200 4.200 4.108 0.092 RESID 14 (Y): H 7.497 7.497 8.356 -0.859 RESID 15 (Q): HA 4.009 4.009 4.195 -0.186 RESID 15 (Q): H 7.583 7.583 7.836 -0.253 RESID 16 (L): HA 4.201 4.201 4.368 -0.167 RESID 16 (L): H 8.117 8.117 8.662 -0.545 RESID 17 (E): HA 4.195 4.195 3.969 0.226 RESID 17 (E): H 8.096 8.096 8.495 -0.399 RESID 18 (N): HA 4.494 4.494 4.583 -0.089 RESID 18 (N): H 7.457 7.457 7.925 -0.468 RESID 19 (Y): HA 4.501 4.501 4.522 -0.021 RESID 19 (Y): H 7.942 7.942 7.535 0.407 RESID 20 (C): HA 4.771 4.771 4.747 0.024 RESID 20 (C): H 7.518 7.518 7.766 -0.247 N HA C CA CB H RESID 3 (V): ----- 0.132 ----- ----- ----- 0.092 RESID 4 (E): ----- 0.335 ----- ----- ----- -0.111 RESID 5 (Q): ----- 0.017 ----- ----- ----- -0.167 RESID 6 (C): ----- -0.051 ----- ----- ----- 0.261 RESID 7 (C): ----- 0.543 ----- ----- ----- -0.459 RESID 8 (T): ----- -0.141 ----- ----- ----- 0.311 RESID 9 (S): ----- 0.111 ----- ----- ----- ----- RESID 10 (I): ----- 0.214 ----- ----- ----- -0.482 RESID 12 (S): ----- -0.186 ----- ----- ----- 0.498 RESID 13 (L): ----- -0.182 ----- ----- ----- -0.181 RESID 14 (Y): ----- 0.092 ----- ----- ----- -0.859 RESID 15 (Q): ----- -0.186 ----- ----- ----- -0.253 RESID 16 (L): ----- -0.167 ----- ----- ----- -0.545 RESID 17 (E): ----- 0.226 ----- ----- ----- -0.399 RESID 18 (N): ----- -0.089 ----- ----- ----- -0.468 RESID 19 (Y): ----- -0.021 ----- ----- ----- 0.407 RESID 20 (C): ----- 0.024 ----- ----- ----- -0.247 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: 18 Average Difference: -0.058 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 17 Average Difference: 0.153 +/- 0.374 ppm