For BMRB entry 26056: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.611 4.611 4.596 0.015 RESID 2 (C): H 9.405 9.405 7.937 1.468 RESID 3 (K): HA 3.973 3.973 4.197 -0.224 RESID 3 (K): H 8.536 8.536 8.551 -0.015 RESID 5 (E): HA 4.171 4.171 4.302 -0.131 RESID 5 (E): H 8.117 8.117 8.607 -0.490 RESID 6 (C): HA 4.922 4.922 4.706 0.216 RESID 6 (C): H 8.119 8.119 7.429 0.690 RESID 7 (S): HA 4.445 4.445 4.472 -0.027 RESID 7 (S): H 8.465 8.465 8.127 0.338 RESID 8 (G): H 8.888 8.888 8.147 0.741 RESID 9 (S): HA 4.399 4.399 4.567 -0.168 RESID 9 (S): H 8.252 8.252 8.250 0.002 RESID 10 (R): HA 4.394 4.394 4.480 -0.086 RESID 10 (R): H 7.960 7.960 8.008 -0.048 RESID 11 (R): HA 4.300 4.300 4.492 -0.192 RESID 11 (R): H 8.425 8.425 7.958 0.467 RESID 12 (T): HA 4.298 4.298 4.454 -0.156 RESID 12 (T): H 7.962 7.962 8.750 -0.788 RESID 13 (K): HA 4.024 4.024 4.026 -0.002 RESID 13 (K): H 8.641 8.641 8.597 0.044 RESID 14 (K): HA 4.100 4.100 4.181 -0.081 RESID 14 (K): H 8.085 8.085 8.261 -0.176 RESID 15 (C): HA 4.283 4.283 4.336 -0.053 RESID 15 (C): H 8.252 8.252 8.268 -0.016 RESID 16 (M): HA 4.227 4.227 3.963 0.264 RESID 16 (M): H 8.518 8.518 8.750 -0.232 RESID 17 (Q): HA 4.123 4.123 3.926 0.197 RESID 17 (Q): H 8.349 8.349 7.791 0.558 RESID 18 (K): HA 4.068 4.068 4.014 0.054 RESID 18 (K): H 7.891 7.891 7.766 0.125 RESID 19 (C): HA 4.387 4.387 4.104 0.283 RESID 19 (C): H 8.539 8.539 8.025 0.514 RESID 20 (N): HA 4.567 4.567 4.509 0.058 RESID 20 (N): H 8.646 8.646 8.365 0.281 RESID 21 (R): HA 4.210 4.210 4.256 -0.046 RESID 21 (R): H 7.870 7.870 8.016 -0.146 RESID 22 (E): HA 4.211 4.211 3.999 0.212 RESID 22 (E): H 8.027 8.027 7.923 0.104 RESID 23 (H): HA 4.680 4.680 3.867 0.813 RESID 23 (H): H 8.234 8.234 7.800 0.434 RESID 24 (G): H 8.278 8.278 7.665 0.613 N HA C CA CB H RESID 3 (K): ----- -0.224 ----- ----- ----- -0.015 RESID 5 (E): ----- -0.131 ----- ----- ----- -0.490 RESID 6 (C): ----- 0.216 ----- ----- ----- 0.690 RESID 7 (S): ----- -0.027 ----- ----- ----- 0.338 RESID 8 (G): ----- ----- ----- ----- ----- 0.741 RESID 9 (S): ----- -0.168 ----- ----- ----- 0.002 RESID 10 (R): ----- -0.086 ----- ----- ----- -0.048 RESID 11 (R): ----- -0.192 ----- ----- ----- 0.467 RESID 12 (T): ----- -0.156 ----- ----- ----- -0.788 RESID 13 (K): ----- -0.002 ----- ----- ----- 0.044 RESID 14 (K): ----- -0.081 ----- ----- ----- -0.176 RESID 15 (C): ----- -0.053 ----- ----- ----- -0.016 RESID 16 (M): ----- 0.264 ----- ----- ----- -0.232 RESID 17 (Q): ----- 0.197 ----- ----- ----- 0.558 RESID 18 (K): ----- 0.054 ----- ----- ----- 0.125 RESID 19 (C): ----- 0.283 ----- ----- ----- 0.514 RESID 20 (N): ----- 0.058 ----- ----- ----- 0.281 RESID 21 (R): ----- -0.046 ----- ----- ----- -0.146 RESID 22 (E): ----- 0.212 ----- ----- ----- 0.104 RESID 23 (H): ----- 0.813 ----- ----- ----- 0.434 RESID 24 (G): ----- ----- ----- ----- ----- 0.613 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 24 Average Difference: -0.027 +/- 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: 0.510 ppm Count: 22 Average Difference: -0.203 +/- 0.479 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.611 4.611 4.681 -0.070 RESID 2 (C): H 9.405 9.405 8.121 1.284 RESID 3 (K): HA 3.973 3.973 4.158 -0.185 RESID 3 (K): H 8.536 8.536 7.926 0.610 RESID 5 (E): HA 4.171 4.171 4.240 -0.069 RESID 5 (E): H 8.117 8.117 8.553 -0.436 RESID 6 (C): HA 4.922 4.922 4.819 0.103 RESID 6 (C): H 8.119 8.119 7.789 0.330 RESID 7 (S): HA 4.445 4.445 4.902 -0.457 RESID 7 (S): H 8.465 8.465 7.542 0.923 RESID 8 (G): H 8.888 8.888 8.504 0.384 RESID 9 (S): HA 4.399 4.399 4.632 -0.233 RESID 9 (S): H 8.252 8.252 8.320 -0.068 RESID 10 (R): HA 4.394 4.394 4.523 -0.129 RESID 10 (R): H 7.960 7.960 8.154 -0.194 RESID 11 (R): HA 4.300 4.300 4.546 -0.246 RESID 11 (R): H 8.425 8.425 7.725 0.700 RESID 12 (T): HA 4.298 4.298 4.559 -0.261 RESID 12 (T): H 7.962 7.962 8.587 -0.625 RESID 13 (K): HA 4.024 4.024 4.073 -0.049 RESID 13 (K): H 8.641 8.641 8.608 0.033 RESID 14 (K): HA 4.100 4.100 4.178 -0.078 RESID 14 (K): H 8.085 8.085 8.330 -0.245 RESID 15 (C): HA 4.283 4.283 4.698 -0.415 RESID 15 (C): H 8.252 8.252 7.740 0.512 RESID 16 (M): HA 4.227 4.227 4.090 0.137 RESID 16 (M): H 8.518 8.518 8.725 -0.207 RESID 17 (Q): HA 4.123 4.123 4.110 0.013 RESID 17 (Q): H 8.349 8.349 7.687 0.662 RESID 18 (K): HA 4.068 4.068 4.241 -0.173 RESID 18 (K): H 7.891 7.891 8.117 -0.226 RESID 19 (C): HA 4.387 4.387 4.470 -0.083 RESID 19 (C): H 8.539 8.539 8.696 -0.157 RESID 20 (N): HA 4.567 4.567 4.359 0.208 RESID 20 (N): H 8.646 8.646 8.410 0.236 RESID 21 (R): HA 4.210 4.210 4.268 -0.058 RESID 21 (R): H 7.870 7.870 7.616 0.254 RESID 22 (E): HA 4.211 4.211 4.092 0.119 RESID 22 (E): H 8.027 8.027 7.958 0.069 RESID 23 (H): HA 4.680 4.680 4.568 0.112 RESID 23 (H): H 8.234 8.234 8.574 -0.340 RESID 24 (G): H 8.278 8.278 8.294 -0.016 N HA C CA CB H RESID 3 (K): ----- -0.185 ----- ----- ----- 0.610 RESID 5 (E): ----- -0.069 ----- ----- ----- -0.436 RESID 6 (C): ----- 0.103 ----- ----- ----- 0.330 RESID 7 (S): ----- -0.457 ----- ----- ----- 0.923 RESID 8 (G): ----- ----- ----- ----- ----- 0.384 RESID 9 (S): ----- -0.233 ----- ----- ----- -0.068 RESID 10 (R): ----- -0.129 ----- ----- ----- -0.194 RESID 11 (R): ----- -0.246 ----- ----- ----- 0.700 RESID 12 (T): ----- -0.261 ----- ----- ----- -0.625 RESID 13 (K): ----- -0.049 ----- ----- ----- 0.033 RESID 14 (K): ----- -0.078 ----- ----- ----- -0.245 RESID 15 (C): ----- -0.415 ----- ----- ----- 0.512 RESID 16 (M): ----- 0.137 ----- ----- ----- -0.207 RESID 17 (Q): ----- 0.013 ----- ----- ----- 0.662 RESID 18 (K): ----- -0.173 ----- ----- ----- -0.226 RESID 19 (C): ----- -0.083 ----- ----- ----- -0.157 RESID 20 (N): ----- 0.208 ----- ----- ----- 0.236 RESID 21 (R): ----- -0.058 ----- ----- ----- 0.254 RESID 22 (E): ----- 0.119 ----- ----- ----- 0.069 RESID 23 (H): ----- 0.112 ----- ----- ----- -0.340 RESID 24 (G): ----- ----- ----- ----- ----- -0.016 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 24 Average Difference: 0.092 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 22 Average Difference: -0.158 +/- 0.479 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.611 4.611 4.690 -0.079 RESID 2 (C): H 9.405 9.405 8.187 1.218 RESID 3 (K): HA 3.973 3.973 4.035 -0.062 RESID 3 (K): H 8.536 8.536 8.229 0.307 RESID 5 (E): HA 4.171 4.171 4.360 -0.189 RESID 5 (E): H 8.117 8.117 8.580 -0.463 RESID 6 (C): HA 4.922 4.922 4.632 0.290 RESID 6 (C): H 8.119 8.119 7.546 0.573 RESID 7 (S): HA 4.445 4.445 4.198 0.247 RESID 7 (S): H 8.465 8.465 7.822 0.643 RESID 8 (G): H 8.888 8.888 8.391 0.497 RESID 9 (S): HA 4.399 4.399 4.547 -0.148 RESID 9 (S): H 8.252 8.252 8.375 -0.123 RESID 10 (R): HA 4.394 4.394 4.369 0.025 RESID 10 (R): H 7.960 7.960 8.028 -0.068 RESID 11 (R): HA 4.300 4.300 4.558 -0.258 RESID 11 (R): H 8.425 8.425 8.094 0.331 RESID 12 (T): HA 4.298 4.298 4.502 -0.204 RESID 12 (T): H 7.962 7.962 8.644 -0.682 RESID 13 (K): HA 4.024 4.024 4.001 0.023 RESID 13 (K): H 8.641 8.641 8.546 0.095 RESID 14 (K): HA 4.100 4.100 4.123 -0.023 RESID 14 (K): H 8.085 8.085 8.043 0.042 RESID 15 (C): HA 4.283 4.283 4.268 0.015 RESID 15 (C): H 8.252 8.252 8.251 0.001 RESID 16 (M): HA 4.227 4.227 3.934 0.293 RESID 16 (M): H 8.518 8.518 8.916 -0.398 RESID 17 (Q): HA 4.123 4.123 3.948 0.175 RESID 17 (Q): H 8.349 8.349 7.775 0.574 RESID 18 (K): HA 4.068 4.068 4.091 -0.023 RESID 18 (K): H 7.891 7.891 7.774 0.117 RESID 19 (C): HA 4.387 4.387 4.338 0.049 RESID 19 (C): H 8.539 8.539 8.632 -0.093 RESID 20 (N): HA 4.567 4.567 4.696 -0.129 RESID 20 (N): H 8.646 8.646 8.473 0.173 RESID 21 (R): HA 4.210 4.210 4.300 -0.090 RESID 21 (R): H 7.870 7.870 8.379 -0.509 RESID 22 (E): HA 4.211 4.211 4.188 0.023 RESID 22 (E): H 8.027 8.027 7.890 0.137 RESID 23 (H): HA 4.680 4.680 4.465 0.215 RESID 23 (H): H 8.234 8.234 7.403 0.831 RESID 24 (G): H 8.278 8.278 7.807 0.471 N HA C CA CB H RESID 3 (K): ----- -0.062 ----- ----- ----- 0.307 RESID 5 (E): ----- -0.189 ----- ----- ----- -0.463 RESID 6 (C): ----- 0.290 ----- ----- ----- 0.573 RESID 7 (S): ----- 0.247 ----- ----- ----- 0.643 RESID 8 (G): ----- ----- ----- ----- ----- 0.497 RESID 9 (S): ----- -0.148 ----- ----- ----- -0.123 RESID 10 (R): ----- 0.025 ----- ----- ----- -0.068 RESID 11 (R): ----- -0.258 ----- ----- ----- 0.331 RESID 12 (T): ----- -0.204 ----- ----- ----- -0.682 RESID 13 (K): ----- 0.023 ----- ----- ----- 0.095 RESID 14 (K): ----- -0.023 ----- ----- ----- 0.042 RESID 15 (C): ----- 0.015 ----- ----- ----- 0.001 RESID 16 (M): ----- 0.293 ----- ----- ----- -0.398 RESID 17 (Q): ----- 0.175 ----- ----- ----- 0.574 RESID 18 (K): ----- -0.023 ----- ----- ----- 0.117 RESID 19 (C): ----- 0.049 ----- ----- ----- -0.093 RESID 20 (N): ----- -0.129 ----- ----- ----- 0.173 RESID 21 (R): ----- -0.090 ----- ----- ----- -0.509 RESID 22 (E): ----- 0.023 ----- ----- ----- 0.137 RESID 23 (H): ----- 0.215 ----- ----- ----- 0.831 RESID 24 (G): ----- ----- ----- ----- ----- 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: 0.148 ppm Count: 24 Average Difference: -0.007 +/- 0.151 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 22 Average Difference: -0.167 +/- 0.463 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.611 4.611 4.569 0.042 RESID 2 (C): H 9.405 9.405 8.125 1.280 RESID 3 (K): HA 3.973 3.973 4.212 -0.239 RESID 3 (K): H 8.536 8.536 8.221 0.315 RESID 5 (E): HA 4.171 4.171 4.484 -0.313 RESID 5 (E): H 8.117 8.117 7.328 0.789 RESID 6 (C): HA 4.922 4.922 4.227 0.695 RESID 6 (C): H 8.119 8.119 8.580 -0.461 RESID 7 (S): HA 4.445 4.445 4.889 -0.444 RESID 7 (S): H 8.465 8.465 7.690 0.775 RESID 8 (G): H 8.888 8.888 8.600 0.288 RESID 9 (S): HA 4.399 4.399 4.724 -0.325 RESID 9 (S): H 8.252 8.252 8.246 0.006 RESID 10 (R): HA 4.394 4.394 3.992 0.402 RESID 10 (R): H 7.960 7.960 8.590 -0.630 RESID 11 (R): HA 4.300 4.300 4.570 -0.270 RESID 11 (R): H 8.425 8.425 7.770 0.655 RESID 12 (T): HA 4.298 4.298 4.587 -0.289 RESID 12 (T): H 7.962 7.962 8.706 -0.744 RESID 13 (K): HA 4.024 4.024 4.146 -0.122 RESID 13 (K): H 8.641 8.641 8.263 0.378 RESID 14 (K): HA 4.100 4.100 4.283 -0.183 RESID 14 (K): H 8.085 8.085 8.067 0.018 RESID 15 (C): HA 4.283 4.283 4.805 -0.522 RESID 15 (C): H 8.252 8.252 7.843 0.409 RESID 16 (M): HA 4.227 4.227 3.991 0.236 RESID 16 (M): H 8.518 8.518 8.248 0.270 RESID 17 (Q): HA 4.123 4.123 3.921 0.202 RESID 17 (Q): H 8.349 8.349 8.078 0.271 RESID 18 (K): HA 4.068 4.068 4.001 0.067 RESID 18 (K): H 7.891 7.891 8.123 -0.232 RESID 19 (C): HA 4.387 4.387 4.103 0.284 RESID 19 (C): H 8.539 8.539 8.030 0.509 RESID 20 (N): HA 4.567 4.567 4.507 0.060 RESID 20 (N): H 8.646 8.646 8.564 0.082 RESID 21 (R): HA 4.210 4.210 4.222 -0.012 RESID 21 (R): H 7.870 7.870 7.869 0.001 RESID 22 (E): HA 4.211 4.211 4.159 0.052 RESID 22 (E): H 8.027 8.027 8.069 -0.042 RESID 23 (H): HA 4.680 4.680 4.721 -0.041 RESID 23 (H): H 8.234 8.234 7.813 0.421 RESID 24 (G): H 8.278 8.278 7.452 0.826 N HA C CA CB H RESID 3 (K): ----- -0.239 ----- ----- ----- 0.315 RESID 5 (E): ----- -0.313 ----- ----- ----- 0.789 RESID 6 (C): ----- 0.695 ----- ----- ----- -0.461 RESID 7 (S): ----- -0.444 ----- ----- ----- 0.775 RESID 8 (G): ----- ----- ----- ----- ----- 0.288 RESID 9 (S): ----- -0.325 ----- ----- ----- 0.006 RESID 10 (R): ----- 0.402 ----- ----- ----- -0.630 RESID 11 (R): ----- -0.270 ----- ----- ----- 0.655 RESID 12 (T): ----- -0.289 ----- ----- ----- -0.744 RESID 13 (K): ----- -0.122 ----- ----- ----- 0.378 RESID 14 (K): ----- -0.183 ----- ----- ----- 0.018 RESID 15 (C): ----- -0.522 ----- ----- ----- 0.409 RESID 16 (M): ----- 0.236 ----- ----- ----- 0.270 RESID 17 (Q): ----- 0.202 ----- ----- ----- 0.271 RESID 18 (K): ----- 0.067 ----- ----- ----- -0.232 RESID 19 (C): ----- 0.284 ----- ----- ----- 0.509 RESID 20 (N): ----- 0.060 ----- ----- ----- 0.082 RESID 21 (R): ----- -0.012 ----- ----- ----- 0.001 RESID 22 (E): ----- 0.052 ----- ----- ----- -0.042 RESID 23 (H): ----- -0.041 ----- ----- ----- 0.421 RESID 24 (G): ----- ----- ----- ----- ----- 0.826 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 24 Average Difference: 0.041 +/- 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: 0.534 ppm Count: 22 Average Difference: -0.236 +/- 0.490 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.611 4.611 4.627 -0.016 RESID 2 (C): H 9.405 9.405 8.179 1.226 RESID 3 (K): HA 3.973 3.973 4.173 -0.200 RESID 3 (K): H 8.536 8.536 8.112 0.424 RESID 5 (E): HA 4.171 4.171 4.471 -0.300 RESID 5 (E): H 8.117 8.117 8.132 -0.015 RESID 6 (C): HA 4.922 4.922 4.902 0.020 RESID 6 (C): H 8.119 8.119 7.659 0.460 RESID 7 (S): HA 4.445 4.445 4.068 0.377 RESID 7 (S): H 8.465 8.465 7.845 0.620 RESID 8 (G): H 8.888 8.888 8.307 0.581 RESID 9 (S): HA 4.399 4.399 4.571 -0.172 RESID 9 (S): H 8.252 8.252 7.880 0.372 RESID 10 (R): HA 4.394 4.394 4.695 -0.301 RESID 10 (R): H 7.960 7.960 8.043 -0.083 RESID 11 (R): HA 4.300 4.300 4.625 -0.325 RESID 11 (R): H 8.425 8.425 7.848 0.577 RESID 12 (T): HA 4.298 4.298 4.494 -0.196 RESID 12 (T): H 7.962 7.962 8.394 -0.432 RESID 13 (K): HA 4.024 4.024 4.278 -0.254 RESID 13 (K): H 8.641 8.641 8.349 0.292 RESID 14 (K): HA 4.100 4.100 4.239 -0.139 RESID 14 (K): H 8.085 8.085 8.150 -0.065 RESID 15 (C): HA 4.283 4.283 4.843 -0.560 RESID 15 (C): H 8.252 8.252 7.555 0.697 RESID 16 (M): HA 4.227 4.227 3.996 0.231 RESID 16 (M): H 8.518 8.518 8.408 0.110 RESID 17 (Q): HA 4.123 4.123 3.954 0.169 RESID 17 (Q): H 8.349 8.349 8.256 0.093 RESID 18 (K): HA 4.068 4.068 3.992 0.076 RESID 18 (K): H 7.891 7.891 8.182 -0.291 RESID 19 (C): HA 4.387 4.387 4.393 -0.006 RESID 19 (C): H 8.539 8.539 8.169 0.370 RESID 20 (N): HA 4.567 4.567 4.558 0.009 RESID 20 (N): H 8.646 8.646 8.384 0.262 RESID 21 (R): HA 4.210 4.210 4.223 -0.013 RESID 21 (R): H 7.870 7.870 7.912 -0.042 RESID 22 (E): HA 4.211 4.211 4.090 0.121 RESID 22 (E): H 8.027 8.027 7.979 0.048 RESID 23 (H): HA 4.680 4.680 4.711 -0.031 RESID 23 (H): H 8.234 8.234 7.743 0.491 RESID 24 (G): H 8.278 8.278 7.610 0.668 N HA C CA CB H RESID 3 (K): ----- -0.200 ----- ----- ----- 0.424 RESID 5 (E): ----- -0.300 ----- ----- ----- -0.015 RESID 6 (C): ----- 0.020 ----- ----- ----- 0.460 RESID 7 (S): ----- 0.377 ----- ----- ----- 0.620 RESID 8 (G): ----- ----- ----- ----- ----- 0.581 RESID 9 (S): ----- -0.172 ----- ----- ----- 0.372 RESID 10 (R): ----- -0.301 ----- ----- ----- -0.083 RESID 11 (R): ----- -0.325 ----- ----- ----- 0.577 RESID 12 (T): ----- -0.196 ----- ----- ----- -0.432 RESID 13 (K): ----- -0.254 ----- ----- ----- 0.292 RESID 14 (K): ----- -0.139 ----- ----- ----- -0.065 RESID 15 (C): ----- -0.560 ----- ----- ----- 0.697 RESID 16 (M): ----- 0.231 ----- ----- ----- 0.110 RESID 17 (Q): ----- 0.169 ----- ----- ----- 0.093 RESID 18 (K): ----- 0.076 ----- ----- ----- -0.291 RESID 19 (C): ----- -0.006 ----- ----- ----- 0.370 RESID 20 (N): ----- 0.009 ----- ----- ----- 0.262 RESID 21 (R): ----- -0.013 ----- ----- ----- -0.042 RESID 22 (E): ----- 0.121 ----- ----- ----- 0.048 RESID 23 (H): ----- -0.031 ----- ----- ----- 0.491 RESID 24 (G): ----- ----- ----- ----- ----- 0.668 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 24 Average Difference: 0.048 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 22 Average Difference: -0.289 +/- 0.379 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.611 4.611 4.563 0.048 RESID 2 (C): H 9.405 9.405 8.519 0.886 RESID 3 (K): HA 3.973 3.973 3.991 -0.018 RESID 3 (K): H 8.536 8.536 8.438 0.098 RESID 5 (E): HA 4.171 4.171 4.183 -0.012 RESID 5 (E): H 8.117 8.117 8.157 -0.040 RESID 6 (C): HA 4.922 4.922 4.371 0.551 RESID 6 (C): H 8.119 8.119 7.648 0.471 RESID 7 (S): HA 4.445 4.445 4.048 0.397 RESID 7 (S): H 8.465 8.465 7.963 0.502 RESID 8 (G): H 8.888 8.888 8.297 0.591 RESID 9 (S): HA 4.399 4.399 4.590 -0.191 RESID 9 (S): H 8.252 8.252 8.145 0.107 RESID 10 (R): HA 4.394 4.394 4.567 -0.173 RESID 10 (R): H 7.960 7.960 8.500 -0.540 RESID 11 (R): HA 4.300 4.300 4.638 -0.338 RESID 11 (R): H 8.425 8.425 7.858 0.567 RESID 12 (T): HA 4.298 4.298 4.479 -0.181 RESID 12 (T): H 7.962 7.962 8.365 -0.403 RESID 13 (K): HA 4.024 4.024 4.329 -0.305 RESID 13 (K): H 8.641 8.641 8.373 0.268 RESID 14 (K): HA 4.100 4.100 4.218 -0.118 RESID 14 (K): H 8.085 8.085 8.106 -0.021 RESID 15 (C): HA 4.283 4.283 4.864 -0.581 RESID 15 (C): H 8.252 8.252 7.571 0.681 RESID 16 (M): HA 4.227 4.227 4.023 0.204 RESID 16 (M): H 8.518 8.518 8.240 0.278 RESID 17 (Q): HA 4.123 4.123 3.972 0.151 RESID 17 (Q): H 8.349 8.349 8.402 -0.053 RESID 18 (K): HA 4.068 4.068 4.023 0.045 RESID 18 (K): H 7.891 7.891 7.959 -0.068 RESID 19 (C): HA 4.387 4.387 4.287 0.100 RESID 19 (C): H 8.539 8.539 7.809 0.730 RESID 20 (N): HA 4.567 4.567 4.667 -0.100 RESID 20 (N): H 8.646 8.646 8.237 0.409 RESID 21 (R): HA 4.210 4.210 4.458 -0.248 RESID 21 (R): H 7.870 7.870 7.666 0.204 RESID 22 (E): HA 4.211 4.211 4.281 -0.070 RESID 22 (E): H 8.027 8.027 7.934 0.093 RESID 23 (H): HA 4.680 4.680 4.434 0.246 RESID 23 (H): H 8.234 8.234 7.839 0.395 RESID 24 (G): H 8.278 8.278 8.048 0.230 N HA C CA CB H RESID 3 (K): ----- -0.018 ----- ----- ----- 0.098 RESID 5 (E): ----- -0.012 ----- ----- ----- -0.040 RESID 6 (C): ----- 0.551 ----- ----- ----- 0.471 RESID 7 (S): ----- 0.397 ----- ----- ----- 0.502 RESID 8 (G): ----- ----- ----- ----- ----- 0.591 RESID 9 (S): ----- -0.191 ----- ----- ----- 0.107 RESID 10 (R): ----- -0.173 ----- ----- ----- -0.540 RESID 11 (R): ----- -0.338 ----- ----- ----- 0.567 RESID 12 (T): ----- -0.181 ----- ----- ----- -0.403 RESID 13 (K): ----- -0.305 ----- ----- ----- 0.268 RESID 14 (K): ----- -0.118 ----- ----- ----- -0.021 RESID 15 (C): ----- -0.581 ----- ----- ----- 0.681 RESID 16 (M): ----- 0.204 ----- ----- ----- 0.278 RESID 17 (Q): ----- 0.151 ----- ----- ----- -0.053 RESID 18 (K): ----- 0.045 ----- ----- ----- -0.068 RESID 19 (C): ----- 0.100 ----- ----- ----- 0.730 RESID 20 (N): ----- -0.100 ----- ----- ----- 0.409 RESID 21 (R): ----- -0.248 ----- ----- ----- 0.204 RESID 22 (E): ----- -0.070 ----- ----- ----- 0.093 RESID 23 (H): ----- 0.246 ----- ----- ----- 0.395 RESID 24 (G): ----- ----- ----- ----- ----- 0.230 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: 24 Average Difference: 0.039 +/- 0.243 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: 0.426 ppm Count: 22 Average Difference: -0.245 +/- 0.356 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.611 4.611 4.761 -0.150 RESID 2 (C): H 9.405 9.405 8.795 0.610 RESID 3 (K): HA 3.973 3.973 4.190 -0.217 RESID 3 (K): H 8.536 8.536 8.231 0.305 RESID 5 (E): HA 4.171 4.171 4.219 -0.048 RESID 5 (E): H 8.117 8.117 8.854 -0.737 RESID 6 (C): HA 4.922 4.922 4.824 0.098 RESID 6 (C): H 8.119 8.119 8.032 0.087 RESID 7 (S): HA 4.445 4.445 4.123 0.322 RESID 7 (S): H 8.465 8.465 7.646 0.819 RESID 8 (G): H 8.888 8.888 8.460 0.428 RESID 9 (S): HA 4.399 4.399 4.477 -0.078 RESID 9 (S): H 8.252 8.252 8.415 -0.163 RESID 10 (R): HA 4.394 4.394 4.719 -0.325 RESID 10 (R): H 7.960 7.960 8.166 -0.206 RESID 11 (R): HA 4.300 4.300 4.577 -0.277 RESID 11 (R): H 8.425 8.425 7.842 0.583 RESID 12 (T): HA 4.298 4.298 4.558 -0.260 RESID 12 (T): H 7.962 7.962 8.515 -0.553 RESID 13 (K): HA 4.024 4.024 4.080 -0.056 RESID 13 (K): H 8.641 8.641 8.350 0.291 RESID 14 (K): HA 4.100 4.100 4.182 -0.082 RESID 14 (K): H 8.085 8.085 7.964 0.121 RESID 15 (C): HA 4.283 4.283 4.897 -0.614 RESID 15 (C): H 8.252 8.252 7.658 0.594 RESID 16 (M): HA 4.227 4.227 4.061 0.166 RESID 16 (M): H 8.518 8.518 8.056 0.462 RESID 17 (Q): HA 4.123 4.123 3.984 0.139 RESID 17 (Q): H 8.349 8.349 8.449 -0.100 RESID 18 (K): HA 4.068 4.068 4.026 0.042 RESID 18 (K): H 7.891 7.891 8.298 -0.407 RESID 19 (C): HA 4.387 4.387 4.397 -0.010 RESID 19 (C): H 8.539 8.539 8.335 0.204 RESID 20 (N): HA 4.567 4.567 4.633 -0.066 RESID 20 (N): H 8.646 8.646 8.356 0.290 RESID 21 (R): HA 4.210 4.210 4.308 -0.098 RESID 21 (R): H 7.870 7.870 8.611 -0.741 RESID 22 (E): HA 4.211 4.211 4.126 0.085 RESID 22 (E): H 8.027 8.027 8.184 -0.157 RESID 23 (H): HA 4.680 4.680 4.570 0.110 RESID 23 (H): H 8.234 8.234 8.037 0.197 RESID 24 (G): H 8.278 8.278 7.724 0.554 N HA C CA CB H RESID 3 (K): ----- -0.217 ----- ----- ----- 0.305 RESID 5 (E): ----- -0.048 ----- ----- ----- -0.737 RESID 6 (C): ----- 0.098 ----- ----- ----- 0.087 RESID 7 (S): ----- 0.322 ----- ----- ----- 0.819 RESID 8 (G): ----- ----- ----- ----- ----- 0.428 RESID 9 (S): ----- -0.078 ----- ----- ----- -0.163 RESID 10 (R): ----- -0.325 ----- ----- ----- -0.206 RESID 11 (R): ----- -0.277 ----- ----- ----- 0.583 RESID 12 (T): ----- -0.260 ----- ----- ----- -0.553 RESID 13 (K): ----- -0.056 ----- ----- ----- 0.291 RESID 14 (K): ----- -0.082 ----- ----- ----- 0.121 RESID 15 (C): ----- -0.614 ----- ----- ----- 0.594 RESID 16 (M): ----- 0.166 ----- ----- ----- 0.462 RESID 17 (Q): ----- 0.139 ----- ----- ----- -0.100 RESID 18 (K): ----- 0.042 ----- ----- ----- -0.407 RESID 19 (C): ----- -0.010 ----- ----- ----- 0.204 RESID 20 (N): ----- -0.066 ----- ----- ----- 0.290 RESID 21 (R): ----- -0.098 ----- ----- ----- -0.741 RESID 22 (E): ----- 0.085 ----- ----- ----- -0.157 RESID 23 (H): ----- 0.110 ----- ----- ----- 0.197 RESID 24 (G): ----- ----- ----- ----- ----- 0.554 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 24 Average Difference: 0.030 +/- 0.232 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: 22 Average Difference: -0.113 +/- 0.447 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.611 4.611 4.691 -0.080 RESID 2 (C): H 9.405 9.405 8.273 1.132 RESID 3 (K): HA 3.973 3.973 4.308 -0.335 RESID 3 (K): H 8.536 8.536 8.133 0.403 RESID 5 (E): HA 4.171 4.171 4.457 -0.286 RESID 5 (E): H 8.117 8.117 8.524 -0.407 RESID 6 (C): HA 4.922 4.922 4.788 0.134 RESID 6 (C): H 8.119 8.119 7.592 0.527 RESID 7 (S): HA 4.445 4.445 4.275 0.170 RESID 7 (S): H 8.465 8.465 7.907 0.558 RESID 8 (G): H 8.888 8.888 8.285 0.603 RESID 9 (S): HA 4.399 4.399 4.469 -0.070 RESID 9 (S): H 8.252 8.252 8.316 -0.064 RESID 10 (R): HA 4.394 4.394 3.980 0.414 RESID 10 (R): H 7.960 7.960 8.534 -0.574 RESID 11 (R): HA 4.300 4.300 4.574 -0.274 RESID 11 (R): H 8.425 8.425 7.835 0.590 RESID 12 (T): HA 4.298 4.298 4.422 -0.124 RESID 12 (T): H 7.962 7.962 8.503 -0.541 RESID 13 (K): HA 4.024 4.024 4.265 -0.241 RESID 13 (K): H 8.641 8.641 8.519 0.122 RESID 14 (K): HA 4.100 4.100 4.211 -0.111 RESID 14 (K): H 8.085 8.085 8.049 0.036 RESID 15 (C): HA 4.283 4.283 4.860 -0.577 RESID 15 (C): H 8.252 8.252 7.654 0.598 RESID 16 (M): HA 4.227 4.227 4.244 -0.017 RESID 16 (M): H 8.518 8.518 8.372 0.146 RESID 17 (Q): HA 4.123 4.123 4.004 0.119 RESID 17 (Q): H 8.349 8.349 8.205 0.144 RESID 18 (K): HA 4.068 4.068 3.938 0.130 RESID 18 (K): H 7.891 7.891 8.147 -0.256 RESID 19 (C): HA 4.387 4.387 4.115 0.272 RESID 19 (C): H 8.539 8.539 7.982 0.557 RESID 20 (N): HA 4.567 4.567 4.422 0.145 RESID 20 (N): H 8.646 8.646 8.128 0.518 RESID 21 (R): HA 4.210 4.210 4.103 0.107 RESID 21 (R): H 7.870 7.870 7.895 -0.025 RESID 22 (E): HA 4.211 4.211 4.136 0.075 RESID 22 (E): H 8.027 8.027 7.746 0.281 RESID 23 (H): HA 4.680 4.680 4.611 0.069 RESID 23 (H): H 8.234 8.234 7.189 1.045 RESID 24 (G): H 8.278 8.278 7.687 0.591 N HA C CA CB H RESID 3 (K): ----- -0.335 ----- ----- ----- 0.403 RESID 5 (E): ----- -0.286 ----- ----- ----- -0.407 RESID 6 (C): ----- 0.134 ----- ----- ----- 0.527 RESID 7 (S): ----- 0.170 ----- ----- ----- 0.558 RESID 8 (G): ----- ----- ----- ----- ----- 0.603 RESID 9 (S): ----- -0.070 ----- ----- ----- -0.064 RESID 10 (R): ----- 0.414 ----- ----- ----- -0.574 RESID 11 (R): ----- -0.274 ----- ----- ----- 0.590 RESID 12 (T): ----- -0.124 ----- ----- ----- -0.541 RESID 13 (K): ----- -0.241 ----- ----- ----- 0.122 RESID 14 (K): ----- -0.111 ----- ----- ----- 0.036 RESID 15 (C): ----- -0.577 ----- ----- ----- 0.598 RESID 16 (M): ----- -0.017 ----- ----- ----- 0.146 RESID 17 (Q): ----- 0.119 ----- ----- ----- 0.144 RESID 18 (K): ----- 0.130 ----- ----- ----- -0.256 RESID 19 (C): ----- 0.272 ----- ----- ----- 0.557 RESID 20 (N): ----- 0.145 ----- ----- ----- 0.518 RESID 21 (R): ----- 0.107 ----- ----- ----- -0.025 RESID 22 (E): ----- 0.075 ----- ----- ----- 0.281 RESID 23 (H): ----- 0.069 ----- ----- ----- 1.045 RESID 24 (G): ----- ----- ----- ----- ----- 0.591 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 24 Average Difference: 0.031 +/- 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: 0.527 ppm Count: 22 Average Difference: -0.272 +/- 0.462 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.611 4.611 4.564 0.047 RESID 2 (C): H 9.405 9.405 8.017 1.388 RESID 3 (K): HA 3.973 3.973 3.904 0.069 RESID 3 (K): H 8.536 8.536 8.612 -0.076 RESID 5 (E): HA 4.171 4.171 4.301 -0.130 RESID 5 (E): H 8.117 8.117 8.089 0.028 RESID 6 (C): HA 4.922 4.922 4.723 0.199 RESID 6 (C): H 8.119 8.119 7.890 0.229 RESID 7 (S): HA 4.445 4.445 4.135 0.310 RESID 7 (S): H 8.465 8.465 7.929 0.536 RESID 8 (G): H 8.888 8.888 8.281 0.607 RESID 9 (S): HA 4.399 4.399 4.613 -0.214 RESID 9 (S): H 8.252 8.252 8.117 0.135 RESID 10 (R): HA 4.394 4.394 4.522 -0.128 RESID 10 (R): H 7.960 7.960 8.204 -0.244 RESID 11 (R): HA 4.300 4.300 4.528 -0.228 RESID 11 (R): H 8.425 8.425 7.824 0.601 RESID 12 (T): HA 4.298 4.298 4.471 -0.173 RESID 12 (T): H 7.962 7.962 8.581 -0.619 RESID 13 (K): HA 4.024 4.024 4.027 -0.003 RESID 13 (K): H 8.641 8.641 8.700 -0.059 RESID 14 (K): HA 4.100 4.100 4.135 -0.035 RESID 14 (K): H 8.085 8.085 8.043 0.042 RESID 15 (C): HA 4.283 4.283 4.581 -0.298 RESID 15 (C): H 8.252 8.252 7.909 0.343 RESID 16 (M): HA 4.227 4.227 3.920 0.307 RESID 16 (M): H 8.518 8.518 8.856 -0.338 RESID 17 (Q): HA 4.123 4.123 3.926 0.197 RESID 17 (Q): H 8.349 8.349 7.696 0.653 RESID 18 (K): HA 4.068 4.068 4.061 0.007 RESID 18 (K): H 7.891 7.891 8.191 -0.300 RESID 19 (C): HA 4.387 4.387 4.151 0.236 RESID 19 (C): H 8.539 8.539 8.020 0.519 RESID 20 (N): HA 4.567 4.567 4.439 0.128 RESID 20 (N): H 8.646 8.646 8.207 0.439 RESID 21 (R): HA 4.210 4.210 4.136 0.074 RESID 21 (R): H 7.870 7.870 8.339 -0.469 RESID 22 (E): HA 4.211 4.211 4.170 0.041 RESID 22 (E): H 8.027 8.027 8.113 -0.086 RESID 23 (H): HA 4.680 4.680 4.621 0.059 RESID 23 (H): H 8.234 8.234 7.669 0.565 RESID 24 (G): H 8.278 8.278 8.663 -0.385 N HA C CA CB H RESID 3 (K): ----- 0.069 ----- ----- ----- -0.076 RESID 5 (E): ----- -0.130 ----- ----- ----- 0.028 RESID 6 (C): ----- 0.199 ----- ----- ----- 0.229 RESID 7 (S): ----- 0.310 ----- ----- ----- 0.536 RESID 8 (G): ----- ----- ----- ----- ----- 0.607 RESID 9 (S): ----- -0.214 ----- ----- ----- 0.135 RESID 10 (R): ----- -0.128 ----- ----- ----- -0.244 RESID 11 (R): ----- -0.228 ----- ----- ----- 0.601 RESID 12 (T): ----- -0.173 ----- ----- ----- -0.619 RESID 13 (K): ----- -0.003 ----- ----- ----- -0.059 RESID 14 (K): ----- -0.035 ----- ----- ----- 0.042 RESID 15 (C): ----- -0.298 ----- ----- ----- 0.343 RESID 16 (M): ----- 0.307 ----- ----- ----- -0.338 RESID 17 (Q): ----- 0.197 ----- ----- ----- 0.653 RESID 18 (K): ----- 0.007 ----- ----- ----- -0.300 RESID 19 (C): ----- 0.236 ----- ----- ----- 0.519 RESID 20 (N): ----- 0.128 ----- ----- ----- 0.439 RESID 21 (R): ----- 0.074 ----- ----- ----- -0.469 RESID 22 (E): ----- 0.041 ----- ----- ----- -0.086 RESID 23 (H): ----- 0.059 ----- ----- ----- 0.565 RESID 24 (G): ----- ----- ----- ----- ----- -0.385 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.164 ppm Count: 24 Average Difference: -0.016 +/- 0.166 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: 0.494 ppm Count: 22 Average Difference: -0.160 +/- 0.479 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.611 4.611 4.538 0.073 RESID 2 (C): H 9.405 9.405 8.608 0.797 RESID 3 (K): HA 3.973 3.973 4.245 -0.272 RESID 3 (K): H 8.536 8.536 8.249 0.287 RESID 5 (E): HA 4.171 4.171 4.381 -0.210 RESID 5 (E): H 8.117 8.117 8.364 -0.247 RESID 6 (C): HA 4.922 4.922 4.748 0.174 RESID 6 (C): H 8.119 8.119 7.727 0.392 RESID 7 (S): HA 4.445 4.445 4.448 -0.003 RESID 7 (S): H 8.465 8.465 7.878 0.587 RESID 8 (G): H 8.888 8.888 8.828 0.060 RESID 9 (S): HA 4.399 4.399 4.474 -0.075 RESID 9 (S): H 8.252 8.252 8.428 -0.176 RESID 10 (R): HA 4.394 4.394 3.992 0.402 RESID 10 (R): H 7.960 7.960 8.205 -0.245 RESID 11 (R): HA 4.300 4.300 4.581 -0.281 RESID 11 (R): H 8.425 8.425 7.764 0.661 RESID 12 (T): HA 4.298 4.298 4.476 -0.178 RESID 12 (T): H 7.962 7.962 8.511 -0.549 RESID 13 (K): HA 4.024 4.024 4.127 -0.103 RESID 13 (K): H 8.641 8.641 8.531 0.110 RESID 14 (K): HA 4.100 4.100 4.167 -0.067 RESID 14 (K): H 8.085 8.085 7.951 0.134 RESID 15 (C): HA 4.283 4.283 4.942 -0.659 RESID 15 (C): H 8.252 8.252 7.578 0.674 RESID 16 (M): HA 4.227 4.227 3.973 0.254 RESID 16 (M): H 8.518 8.518 8.192 0.326 RESID 17 (Q): HA 4.123 4.123 3.937 0.186 RESID 17 (Q): H 8.349 8.349 8.393 -0.044 RESID 18 (K): HA 4.068 4.068 4.094 -0.026 RESID 18 (K): H 7.891 7.891 8.306 -0.415 RESID 19 (C): HA 4.387 4.387 4.286 0.101 RESID 19 (C): H 8.539 8.539 8.379 0.160 RESID 20 (N): HA 4.567 4.567 4.528 0.039 RESID 20 (N): H 8.646 8.646 8.578 0.068 RESID 21 (R): HA 4.210 4.210 4.224 -0.014 RESID 21 (R): H 7.870 7.870 7.808 0.062 RESID 22 (E): HA 4.211 4.211 4.161 0.050 RESID 22 (E): H 8.027 8.027 7.968 0.059 RESID 23 (H): HA 4.680 4.680 4.519 0.161 RESID 23 (H): H 8.234 8.234 8.876 -0.642 RESID 24 (G): H 8.278 8.278 7.554 0.724 N HA C CA CB H RESID 3 (K): ----- -0.272 ----- ----- ----- 0.287 RESID 5 (E): ----- -0.210 ----- ----- ----- -0.247 RESID 6 (C): ----- 0.174 ----- ----- ----- 0.392 RESID 7 (S): ----- -0.003 ----- ----- ----- 0.587 RESID 8 (G): ----- ----- ----- ----- ----- 0.060 RESID 9 (S): ----- -0.075 ----- ----- ----- -0.176 RESID 10 (R): ----- 0.402 ----- ----- ----- -0.245 RESID 11 (R): ----- -0.281 ----- ----- ----- 0.661 RESID 12 (T): ----- -0.178 ----- ----- ----- -0.549 RESID 13 (K): ----- -0.103 ----- ----- ----- 0.110 RESID 14 (K): ----- -0.067 ----- ----- ----- 0.134 RESID 15 (C): ----- -0.659 ----- ----- ----- 0.674 RESID 16 (M): ----- 0.254 ----- ----- ----- 0.326 RESID 17 (Q): ----- 0.186 ----- ----- ----- -0.044 RESID 18 (K): ----- -0.026 ----- ----- ----- -0.415 RESID 19 (C): ----- 0.101 ----- ----- ----- 0.160 RESID 20 (N): ----- 0.039 ----- ----- ----- 0.068 RESID 21 (R): ----- -0.014 ----- ----- ----- 0.062 RESID 22 (E): ----- 0.050 ----- ----- ----- 0.059 RESID 23 (H): ----- 0.161 ----- ----- ----- -0.642 RESID 24 (G): ----- ----- ----- ----- ----- 0.724 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 24 Average Difference: 0.017 +/- 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: 0.418 ppm Count: 22 Average Difference: -0.127 +/- 0.408 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.611 4.611 4.872 -0.261 RESID 2 (C): H 9.405 9.405 8.020 1.385 RESID 3 (K): HA 3.973 3.973 3.968 0.005 RESID 3 (K): H 8.536 8.536 8.364 0.172 RESID 5 (E): HA 4.171 4.171 4.537 -0.366 RESID 5 (E): H 8.117 8.117 7.975 0.142 RESID 6 (C): HA 4.922 4.922 4.464 0.458 RESID 6 (C): H 8.119 8.119 7.992 0.127 RESID 7 (S): HA 4.445 4.445 4.385 0.060 RESID 7 (S): H 8.465 8.465 7.831 0.634 RESID 8 (G): H 8.888 8.888 8.449 0.439 RESID 9 (S): HA 4.399 4.399 4.419 -0.020 RESID 9 (S): H 8.252 8.252 7.821 0.431 RESID 10 (R): HA 4.394 4.394 4.595 -0.201 RESID 10 (R): H 7.960 7.960 8.270 -0.310 RESID 11 (R): HA 4.300 4.300 4.565 -0.265 RESID 11 (R): H 8.425 8.425 7.741 0.684 RESID 12 (T): HA 4.298 4.298 4.600 -0.302 RESID 12 (T): H 7.962 7.962 8.585 -0.623 RESID 13 (K): HA 4.024 4.024 4.100 -0.076 RESID 13 (K): H 8.641 8.641 8.466 0.175 RESID 14 (K): HA 4.100 4.100 4.185 -0.085 RESID 14 (K): H 8.085 8.085 8.181 -0.096 RESID 15 (C): HA 4.283 4.283 4.920 -0.637 RESID 15 (C): H 8.252 8.252 7.613 0.639 RESID 16 (M): HA 4.227 4.227 4.008 0.219 RESID 16 (M): H 8.518 8.518 8.276 0.242 RESID 17 (Q): HA 4.123 4.123 3.977 0.146 RESID 17 (Q): H 8.349 8.349 8.194 0.154 RESID 18 (K): HA 4.068 4.068 4.000 0.068 RESID 18 (K): H 7.891 7.891 8.283 -0.392 RESID 19 (C): HA 4.387 4.387 4.322 0.065 RESID 19 (C): H 8.539 8.539 8.311 0.228 RESID 20 (N): HA 4.567 4.567 4.417 0.150 RESID 20 (N): H 8.646 8.646 8.502 0.143 RESID 21 (R): HA 4.210 4.210 4.184 0.026 RESID 21 (R): H 7.870 7.870 7.765 0.105 RESID 22 (E): HA 4.211 4.211 4.114 0.097 RESID 22 (E): H 8.027 8.027 7.874 0.153 RESID 23 (H): HA 4.680 4.680 4.580 0.100 RESID 23 (H): H 8.234 8.234 8.800 -0.566 RESID 24 (G): H 8.278 8.278 7.719 0.559 N HA C CA CB H RESID 3 (K): ----- 0.005 ----- ----- ----- 0.172 RESID 5 (E): ----- -0.366 ----- ----- ----- 0.142 RESID 6 (C): ----- 0.458 ----- ----- ----- 0.127 RESID 7 (S): ----- 0.060 ----- ----- ----- 0.634 RESID 8 (G): ----- ----- ----- ----- ----- 0.439 RESID 9 (S): ----- -0.020 ----- ----- ----- 0.431 RESID 10 (R): ----- -0.201 ----- ----- ----- -0.310 RESID 11 (R): ----- -0.265 ----- ----- ----- 0.684 RESID 12 (T): ----- -0.302 ----- ----- ----- -0.623 RESID 13 (K): ----- -0.076 ----- ----- ----- 0.175 RESID 14 (K): ----- -0.085 ----- ----- ----- -0.096 RESID 15 (C): ----- -0.637 ----- ----- ----- 0.639 RESID 16 (M): ----- 0.219 ----- ----- ----- 0.242 RESID 17 (Q): ----- 0.146 ----- ----- ----- 0.154 RESID 18 (K): ----- 0.068 ----- ----- ----- -0.392 RESID 19 (C): ----- 0.065 ----- ----- ----- 0.228 RESID 20 (N): ----- 0.150 ----- ----- ----- 0.143 RESID 21 (R): ----- 0.026 ----- ----- ----- 0.105 RESID 22 (E): ----- 0.097 ----- ----- ----- 0.153 RESID 23 (H): ----- 0.100 ----- ----- ----- -0.566 RESID 24 (G): ----- ----- ----- ----- ----- 0.559 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: 24 Average Difference: 0.063 +/- 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: 0.483 ppm Count: 22 Average Difference: -0.201 +/- 0.450 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.611 4.611 4.610 0.001 RESID 2 (C): H 9.405 9.405 8.631 0.774 RESID 3 (K): HA 3.973 3.973 4.118 -0.145 RESID 3 (K): H 8.536 8.536 8.040 0.496 RESID 5 (E): HA 4.171 4.171 4.108 0.063 RESID 5 (E): H 8.117 8.117 8.344 -0.227 RESID 6 (C): HA 4.922 4.922 4.352 0.570 RESID 6 (C): H 8.119 8.119 7.606 0.513 RESID 7 (S): HA 4.445 4.445 4.206 0.239 RESID 7 (S): H 8.465 8.465 7.689 0.776 RESID 8 (G): H 8.888 8.888 8.003 0.885 RESID 9 (S): HA 4.399 4.399 4.446 -0.047 RESID 9 (S): H 8.252 8.252 8.191 0.061 RESID 10 (R): HA 4.394 4.394 3.932 0.462 RESID 10 (R): H 7.960 7.960 8.889 -0.929 RESID 11 (R): HA 4.300 4.300 4.588 -0.288 RESID 11 (R): H 8.425 8.425 7.743 0.682 RESID 12 (T): HA 4.298 4.298 4.593 -0.295 RESID 12 (T): H 7.962 7.962 8.408 -0.446 RESID 13 (K): HA 4.024 4.024 4.064 -0.040 RESID 13 (K): H 8.641 8.641 8.281 0.360 RESID 14 (K): HA 4.100 4.100 4.087 0.013 RESID 14 (K): H 8.085 8.085 8.143 -0.058 RESID 15 (C): HA 4.283 4.283 4.759 -0.476 RESID 15 (C): H 8.252 8.252 7.913 0.339 RESID 16 (M): HA 4.227 4.227 4.009 0.218 RESID 16 (M): H 8.518 8.518 7.939 0.579 RESID 17 (Q): HA 4.123 4.123 4.107 0.016 RESID 17 (Q): H 8.349 8.349 8.677 -0.328 RESID 18 (K): HA 4.068 4.068 4.071 -0.003 RESID 18 (K): H 7.891 7.891 8.274 -0.383 RESID 19 (C): HA 4.387 4.387 4.490 -0.103 RESID 19 (C): H 8.539 8.539 8.327 0.212 RESID 20 (N): HA 4.567 4.567 4.358 0.209 RESID 20 (N): H 8.646 8.646 8.490 0.156 RESID 21 (R): HA 4.210 4.210 4.131 0.079 RESID 21 (R): H 7.870 7.870 7.826 0.044 RESID 22 (E): HA 4.211 4.211 4.311 -0.100 RESID 22 (E): H 8.027 8.027 8.366 -0.339 RESID 23 (H): HA 4.680 4.680 4.470 0.210 RESID 23 (H): H 8.234 8.234 7.825 0.409 RESID 24 (G): H 8.278 8.278 8.379 -0.101 N HA C CA CB H RESID 3 (K): ----- -0.145 ----- ----- ----- 0.496 RESID 5 (E): ----- 0.063 ----- ----- ----- -0.227 RESID 6 (C): ----- 0.570 ----- ----- ----- 0.513 RESID 7 (S): ----- 0.239 ----- ----- ----- 0.776 RESID 8 (G): ----- ----- ----- ----- ----- 0.885 RESID 9 (S): ----- -0.047 ----- ----- ----- 0.061 RESID 10 (R): ----- 0.462 ----- ----- ----- -0.929 RESID 11 (R): ----- -0.288 ----- ----- ----- 0.682 RESID 12 (T): ----- -0.295 ----- ----- ----- -0.446 RESID 13 (K): ----- -0.040 ----- ----- ----- 0.360 RESID 14 (K): ----- 0.013 ----- ----- ----- -0.058 RESID 15 (C): ----- -0.476 ----- ----- ----- 0.339 RESID 16 (M): ----- 0.218 ----- ----- ----- 0.579 RESID 17 (Q): ----- 0.016 ----- ----- ----- -0.328 RESID 18 (K): ----- -0.003 ----- ----- ----- -0.383 RESID 19 (C): ----- -0.103 ----- ----- ----- 0.212 RESID 20 (N): ----- 0.209 ----- ----- ----- 0.156 RESID 21 (R): ----- 0.079 ----- ----- ----- 0.044 RESID 22 (E): ----- -0.100 ----- ----- ----- -0.339 RESID 23 (H): ----- 0.210 ----- ----- ----- 0.409 RESID 24 (G): ----- ----- ----- ----- ----- -0.101 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: 24 Average Difference: -0.009 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 22 Average Difference: -0.158 +/- 0.475 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.611 4.611 4.589 0.022 RESID 2 (C): H 9.405 9.405 8.610 0.795 RESID 3 (K): HA 3.973 3.973 4.029 -0.056 RESID 3 (K): H 8.536 8.536 8.152 0.384 RESID 5 (E): HA 4.171 4.171 4.156 0.015 RESID 5 (E): H 8.117 8.117 8.119 -0.002 RESID 6 (C): HA 4.922 4.922 4.219 0.703 RESID 6 (C): H 8.119 8.119 8.589 -0.470 RESID 7 (S): HA 4.445 4.445 4.788 -0.343 RESID 7 (S): H 8.465 8.465 7.993 0.472 RESID 8 (G): H 8.888 8.888 8.615 0.273 RESID 9 (S): HA 4.399 4.399 4.626 -0.227 RESID 9 (S): H 8.252 8.252 8.240 0.012 RESID 10 (R): HA 4.394 4.394 3.871 0.523 RESID 10 (R): H 7.960 7.960 8.633 -0.673 RESID 11 (R): HA 4.300 4.300 4.580 -0.280 RESID 11 (R): H 8.425 8.425 7.754 0.671 RESID 12 (T): HA 4.298 4.298 4.811 -0.513 RESID 12 (T): H 7.962 7.962 8.626 -0.664 RESID 13 (K): HA 4.024 4.024 4.137 -0.113 RESID 13 (K): H 8.641 8.641 8.408 0.233 RESID 14 (K): HA 4.100 4.100 4.251 -0.151 RESID 14 (K): H 8.085 8.085 8.328 -0.243 RESID 15 (C): HA 4.283 4.283 4.925 -0.642 RESID 15 (C): H 8.252 8.252 7.504 0.748 RESID 16 (M): HA 4.227 4.227 4.004 0.223 RESID 16 (M): H 8.518 8.518 8.078 0.440 RESID 17 (Q): HA 4.123 4.123 3.964 0.159 RESID 17 (Q): H 8.349 8.349 8.390 -0.041 RESID 18 (K): HA 4.068 4.068 4.103 -0.035 RESID 18 (K): H 7.891 7.891 7.827 0.064 RESID 19 (C): HA 4.387 4.387 4.281 0.106 RESID 19 (C): H 8.539 8.539 8.026 0.513 RESID 20 (N): HA 4.567 4.567 4.532 0.035 RESID 20 (N): H 8.646 8.646 8.487 0.159 RESID 21 (R): HA 4.210 4.210 4.122 0.088 RESID 21 (R): H 7.870 7.870 8.061 -0.191 RESID 22 (E): HA 4.211 4.211 4.122 0.089 RESID 22 (E): H 8.027 8.027 7.969 0.058 RESID 23 (H): HA 4.680 4.680 4.537 0.143 RESID 23 (H): H 8.234 8.234 8.425 -0.191 RESID 24 (G): H 8.278 8.278 7.512 0.766 N HA C CA CB H RESID 3 (K): ----- -0.056 ----- ----- ----- 0.384 RESID 5 (E): ----- 0.015 ----- ----- ----- -0.002 RESID 6 (C): ----- 0.703 ----- ----- ----- -0.470 RESID 7 (S): ----- -0.343 ----- ----- ----- 0.472 RESID 8 (G): ----- ----- ----- ----- ----- 0.273 RESID 9 (S): ----- -0.227 ----- ----- ----- 0.012 RESID 10 (R): ----- 0.523 ----- ----- ----- -0.673 RESID 11 (R): ----- -0.280 ----- ----- ----- 0.671 RESID 12 (T): ----- -0.513 ----- ----- ----- -0.664 RESID 13 (K): ----- -0.113 ----- ----- ----- 0.233 RESID 14 (K): ----- -0.151 ----- ----- ----- -0.243 RESID 15 (C): ----- -0.642 ----- ----- ----- 0.748 RESID 16 (M): ----- 0.223 ----- ----- ----- 0.440 RESID 17 (Q): ----- 0.159 ----- ----- ----- -0.041 RESID 18 (K): ----- -0.035 ----- ----- ----- 0.064 RESID 19 (C): ----- 0.106 ----- ----- ----- 0.513 RESID 20 (N): ----- 0.035 ----- ----- ----- 0.159 RESID 21 (R): ----- 0.088 ----- ----- ----- -0.191 RESID 22 (E): ----- 0.089 ----- ----- ----- 0.058 RESID 23 (H): ----- 0.143 ----- ----- ----- -0.191 RESID 24 (G): ----- ----- ----- ----- ----- 0.766 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 24 Average Difference: 0.022 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 22 Average Difference: -0.141 +/- 0.438 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.611 4.611 4.647 -0.036 RESID 2 (C): H 9.405 9.405 8.461 0.944 RESID 3 (K): HA 3.973 3.973 4.184 -0.211 RESID 3 (K): H 8.536 8.536 8.142 0.394 RESID 5 (E): HA 4.171 4.171 4.268 -0.097 RESID 5 (E): H 8.117 8.117 7.860 0.257 RESID 6 (C): HA 4.922 4.922 4.604 0.318 RESID 6 (C): H 8.119 8.119 7.567 0.552 RESID 7 (S): HA 4.445 4.445 4.296 0.149 RESID 7 (S): H 8.465 8.465 7.884 0.581 RESID 8 (G): H 8.888 8.888 8.412 0.476 RESID 9 (S): HA 4.399 4.399 4.612 -0.213 RESID 9 (S): H 8.252 8.252 8.056 0.196 RESID 10 (R): HA 4.394 4.394 4.535 -0.141 RESID 10 (R): H 7.960 7.960 8.112 -0.152 RESID 11 (R): HA 4.300 4.300 4.542 -0.242 RESID 11 (R): H 8.425 8.425 7.750 0.675 RESID 12 (T): HA 4.298 4.298 4.391 -0.093 RESID 12 (T): H 7.962 7.962 8.492 -0.530 RESID 13 (K): HA 4.024 4.024 3.970 0.054 RESID 13 (K): H 8.641 8.641 8.616 0.025 RESID 14 (K): HA 4.100 4.100 4.099 0.001 RESID 14 (K): H 8.085 8.085 8.281 -0.196 RESID 15 (C): HA 4.283 4.283 4.527 -0.244 RESID 15 (C): H 8.252 8.252 8.416 -0.164 RESID 16 (M): HA 4.227 4.227 4.106 0.121 RESID 16 (M): H 8.518 8.518 8.844 -0.326 RESID 17 (Q): HA 4.123 4.123 4.037 0.086 RESID 17 (Q): H 8.349 8.349 7.885 0.464 RESID 18 (K): HA 4.068 4.068 4.136 -0.068 RESID 18 (K): H 7.891 7.891 8.165 -0.274 RESID 19 (C): HA 4.387 4.387 4.466 -0.079 RESID 19 (C): H 8.539 8.539 8.034 0.505 RESID 20 (N): HA 4.567 4.567 4.627 -0.060 RESID 20 (N): H 8.646 8.646 8.299 0.347 RESID 21 (R): HA 4.210 4.210 4.147 0.063 RESID 21 (R): H 7.870 7.870 8.045 -0.175 RESID 22 (E): HA 4.211 4.211 4.133 0.078 RESID 22 (E): H 8.027 8.027 8.001 0.026 RESID 23 (H): HA 4.680 4.680 4.644 0.036 RESID 23 (H): H 8.234 8.234 7.858 0.376 RESID 24 (G): H 8.278 8.278 7.701 0.577 N HA C CA CB H RESID 3 (K): ----- -0.211 ----- ----- ----- 0.394 RESID 5 (E): ----- -0.097 ----- ----- ----- 0.257 RESID 6 (C): ----- 0.318 ----- ----- ----- 0.552 RESID 7 (S): ----- 0.149 ----- ----- ----- 0.581 RESID 8 (G): ----- ----- ----- ----- ----- 0.476 RESID 9 (S): ----- -0.213 ----- ----- ----- 0.196 RESID 10 (R): ----- -0.141 ----- ----- ----- -0.152 RESID 11 (R): ----- -0.242 ----- ----- ----- 0.675 RESID 12 (T): ----- -0.093 ----- ----- ----- -0.530 RESID 13 (K): ----- 0.054 ----- ----- ----- 0.025 RESID 14 (K): ----- 0.001 ----- ----- ----- -0.196 RESID 15 (C): ----- -0.244 ----- ----- ----- -0.164 RESID 16 (M): ----- 0.121 ----- ----- ----- -0.326 RESID 17 (Q): ----- 0.086 ----- ----- ----- 0.464 RESID 18 (K): ----- -0.068 ----- ----- ----- -0.274 RESID 19 (C): ----- -0.079 ----- ----- ----- 0.505 RESID 20 (N): ----- -0.060 ----- ----- ----- 0.347 RESID 21 (R): ----- 0.063 ----- ----- ----- -0.175 RESID 22 (E): ----- 0.078 ----- ----- ----- 0.026 RESID 23 (H): ----- 0.036 ----- ----- ----- 0.376 RESID 24 (G): ----- ----- ----- ----- ----- 0.577 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.140 ppm Count: 24 Average Difference: 0.021 +/- 0.142 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 22 Average Difference: -0.208 +/- 0.389 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.611 4.611 4.600 0.011 RESID 2 (C): H 9.405 9.405 7.927 1.478 RESID 3 (K): HA 3.973 3.973 3.946 0.027 RESID 3 (K): H 8.536 8.536 8.427 0.109 RESID 5 (E): HA 4.171 4.171 4.330 -0.159 RESID 5 (E): H 8.117 8.117 7.452 0.665 RESID 6 (C): HA 4.922 4.922 4.660 0.262 RESID 6 (C): H 8.119 8.119 8.302 -0.183 RESID 7 (S): HA 4.445 4.445 4.309 0.136 RESID 7 (S): H 8.465 8.465 7.928 0.537 RESID 8 (G): H 8.888 8.888 8.403 0.485 RESID 9 (S): HA 4.399 4.399 4.518 -0.119 RESID 9 (S): H 8.252 8.252 8.381 -0.129 RESID 10 (R): HA 4.394 4.394 4.530 -0.136 RESID 10 (R): H 7.960 7.960 7.926 0.034 RESID 11 (R): HA 4.300 4.300 4.592 -0.292 RESID 11 (R): H 8.425 8.425 7.964 0.461 RESID 12 (T): HA 4.298 4.298 4.439 -0.141 RESID 12 (T): H 7.962 7.962 8.684 -0.722 RESID 13 (K): HA 4.024 4.024 4.145 -0.121 RESID 13 (K): H 8.641 8.641 8.436 0.205 RESID 14 (K): HA 4.100 4.100 4.354 -0.254 RESID 14 (K): H 8.085 8.085 7.664 0.421 RESID 15 (C): HA 4.283 4.283 4.307 -0.024 RESID 15 (C): H 8.252 8.252 8.477 -0.225 RESID 16 (M): HA 4.227 4.227 3.977 0.250 RESID 16 (M): H 8.518 8.518 8.058 0.460 RESID 17 (Q): HA 4.123 4.123 3.955 0.168 RESID 17 (Q): H 8.349 8.349 8.253 0.096 RESID 18 (K): HA 4.068 4.068 4.092 -0.024 RESID 18 (K): H 7.891 7.891 7.799 0.092 RESID 19 (C): HA 4.387 4.387 4.398 -0.011 RESID 19 (C): H 8.539 8.539 8.331 0.208 RESID 20 (N): HA 4.567 4.567 4.476 0.091 RESID 20 (N): H 8.646 8.646 8.440 0.206 RESID 21 (R): HA 4.210 4.210 4.129 0.081 RESID 21 (R): H 7.870 7.870 8.039 -0.169 RESID 22 (E): HA 4.211 4.211 4.201 0.010 RESID 22 (E): H 8.027 8.027 7.787 0.240 RESID 23 (H): HA 4.680 4.680 4.626 0.054 RESID 23 (H): H 8.234 8.234 7.828 0.406 RESID 24 (G): H 8.278 8.278 7.985 0.293 N HA C CA CB H RESID 3 (K): ----- 0.027 ----- ----- ----- 0.109 RESID 5 (E): ----- -0.159 ----- ----- ----- 0.665 RESID 6 (C): ----- 0.262 ----- ----- ----- -0.183 RESID 7 (S): ----- 0.136 ----- ----- ----- 0.537 RESID 8 (G): ----- ----- ----- ----- ----- 0.485 RESID 9 (S): ----- -0.119 ----- ----- ----- -0.129 RESID 10 (R): ----- -0.136 ----- ----- ----- 0.034 RESID 11 (R): ----- -0.292 ----- ----- ----- 0.461 RESID 12 (T): ----- -0.141 ----- ----- ----- -0.722 RESID 13 (K): ----- -0.121 ----- ----- ----- 0.205 RESID 14 (K): ----- -0.254 ----- ----- ----- 0.421 RESID 15 (C): ----- -0.024 ----- ----- ----- -0.225 RESID 16 (M): ----- 0.250 ----- ----- ----- 0.460 RESID 17 (Q): ----- 0.168 ----- ----- ----- 0.096 RESID 18 (K): ----- -0.024 ----- ----- ----- 0.092 RESID 19 (C): ----- -0.011 ----- ----- ----- 0.208 RESID 20 (N): ----- 0.091 ----- ----- ----- 0.206 RESID 21 (R): ----- 0.081 ----- ----- ----- -0.169 RESID 22 (E): ----- 0.010 ----- ----- ----- 0.240 RESID 23 (H): ----- 0.054 ----- ----- ----- 0.406 RESID 24 (G): ----- ----- ----- ----- ----- 0.293 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.152 ppm Count: 24 Average Difference: 0.020 +/- 0.154 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 22 Average Difference: -0.226 +/- 0.422 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.611 4.611 4.640 -0.029 RESID 2 (C): H 9.405 9.405 8.319 1.086 RESID 3 (K): HA 3.973 3.973 4.283 -0.310 RESID 3 (K): H 8.536 8.536 7.992 0.544 RESID 5 (E): HA 4.171 4.171 4.400 -0.229 RESID 5 (E): H 8.117 8.117 8.191 -0.074 RESID 6 (C): HA 4.922 4.922 4.331 0.591 RESID 6 (C): H 8.119 8.119 7.497 0.622 RESID 7 (S): HA 4.445 4.445 4.203 0.242 RESID 7 (S): H 8.465 8.465 7.580 0.885 RESID 8 (G): H 8.888 8.888 8.434 0.454 RESID 9 (S): HA 4.399 4.399 4.545 -0.146 RESID 9 (S): H 8.252 8.252 8.434 -0.182 RESID 10 (R): HA 4.394 4.394 4.390 0.004 RESID 10 (R): H 7.960 7.960 7.842 0.118 RESID 11 (R): HA 4.300 4.300 4.555 -0.255 RESID 11 (R): H 8.425 8.425 8.059 0.366 RESID 12 (T): HA 4.298 4.298 4.522 -0.224 RESID 12 (T): H 7.962 7.962 8.560 -0.598 RESID 13 (K): HA 4.024 4.024 3.969 0.055 RESID 13 (K): H 8.641 8.641 8.540 0.101 RESID 14 (K): HA 4.100 4.100 4.121 -0.021 RESID 14 (K): H 8.085 8.085 8.152 -0.067 RESID 15 (C): HA 4.283 4.283 4.314 -0.031 RESID 15 (C): H 8.252 8.252 7.864 0.388 RESID 16 (M): HA 4.227 4.227 4.025 0.202 RESID 16 (M): H 8.518 8.518 8.790 -0.272 RESID 17 (Q): HA 4.123 4.123 3.950 0.173 RESID 17 (Q): H 8.349 8.349 7.645 0.704 RESID 18 (K): HA 4.068 4.068 4.040 0.028 RESID 18 (K): H 7.891 7.891 7.678 0.213 RESID 19 (C): HA 4.387 4.387 4.086 0.301 RESID 19 (C): H 8.539 8.539 8.439 0.100 RESID 20 (N): HA 4.567 4.567 4.246 0.321 RESID 20 (N): H 8.646 8.646 8.207 0.439 RESID 21 (R): HA 4.210 4.210 4.158 0.052 RESID 21 (R): H 7.870 7.870 7.815 0.055 RESID 22 (E): HA 4.211 4.211 4.026 0.185 RESID 22 (E): H 8.027 8.027 8.169 -0.142 RESID 23 (H): HA 4.680 4.680 4.580 0.100 RESID 23 (H): H 8.234 8.234 7.803 0.431 RESID 24 (G): H 8.278 8.278 8.274 0.004 N HA C CA CB H RESID 3 (K): ----- -0.310 ----- ----- ----- 0.544 RESID 5 (E): ----- -0.229 ----- ----- ----- -0.074 RESID 6 (C): ----- 0.591 ----- ----- ----- 0.622 RESID 7 (S): ----- 0.242 ----- ----- ----- 0.885 RESID 8 (G): ----- ----- ----- ----- ----- 0.454 RESID 9 (S): ----- -0.146 ----- ----- ----- -0.182 RESID 10 (R): ----- 0.004 ----- ----- ----- 0.118 RESID 11 (R): ----- -0.255 ----- ----- ----- 0.366 RESID 12 (T): ----- -0.224 ----- ----- ----- -0.598 RESID 13 (K): ----- 0.055 ----- ----- ----- 0.101 RESID 14 (K): ----- -0.021 ----- ----- ----- -0.067 RESID 15 (C): ----- -0.031 ----- ----- ----- 0.388 RESID 16 (M): ----- 0.202 ----- ----- ----- -0.272 RESID 17 (Q): ----- 0.173 ----- ----- ----- 0.704 RESID 18 (K): ----- 0.028 ----- ----- ----- 0.213 RESID 19 (C): ----- 0.301 ----- ----- ----- 0.100 RESID 20 (N): ----- 0.321 ----- ----- ----- 0.439 RESID 21 (R): ----- 0.052 ----- ----- ----- 0.055 RESID 22 (E): ----- 0.185 ----- ----- ----- -0.142 RESID 23 (H): ----- 0.100 ----- ----- ----- 0.431 RESID 24 (G): ----- ----- ----- ----- ----- 0.004 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: 24 Average Difference: -0.026 +/- 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: 0.457 ppm Count: 22 Average Difference: -0.235 +/- 0.401 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.611 4.611 4.537 0.074 RESID 2 (C): H 9.405 9.405 8.257 1.148 RESID 3 (K): HA 3.973 3.973 3.796 0.177 RESID 3 (K): H 8.536 8.536 8.409 0.127 RESID 5 (E): HA 4.171 4.171 4.225 -0.054 RESID 5 (E): H 8.117 8.117 8.874 -0.757 RESID 6 (C): HA 4.922 4.922 4.923 -0.001 RESID 6 (C): H 8.119 8.119 7.682 0.437 RESID 7 (S): HA 4.445 4.445 4.343 0.102 RESID 7 (S): H 8.465 8.465 7.737 0.728 RESID 8 (G): H 8.888 8.888 8.287 0.601 RESID 9 (S): HA 4.399 4.399 4.545 -0.146 RESID 9 (S): H 8.252 8.252 8.276 -0.024 RESID 10 (R): HA 4.394 4.394 3.899 0.495 RESID 10 (R): H 7.960 7.960 8.858 -0.898 RESID 11 (R): HA 4.300 4.300 4.559 -0.259 RESID 11 (R): H 8.425 8.425 7.814 0.611 RESID 12 (T): HA 4.298 4.298 4.519 -0.221 RESID 12 (T): H 7.962 7.962 8.604 -0.642 RESID 13 (K): HA 4.024 4.024 4.005 0.019 RESID 13 (K): H 8.641 8.641 8.545 0.096 RESID 14 (K): HA 4.100 4.100 4.110 -0.010 RESID 14 (K): H 8.085 8.085 8.074 0.011 RESID 15 (C): HA 4.283 4.283 4.247 0.036 RESID 15 (C): H 8.252 8.252 8.293 -0.041 RESID 16 (M): HA 4.227 4.227 3.911 0.316 RESID 16 (M): H 8.518 8.518 8.693 -0.175 RESID 17 (Q): HA 4.123 4.123 3.975 0.148 RESID 17 (Q): H 8.349 8.349 7.774 0.575 RESID 18 (K): HA 4.068 4.068 4.081 -0.013 RESID 18 (K): H 7.891 7.891 7.844 0.047 RESID 19 (C): HA 4.387 4.387 4.331 0.056 RESID 19 (C): H 8.539 8.539 8.791 -0.252 RESID 20 (N): HA 4.567 4.567 4.525 0.042 RESID 20 (N): H 8.646 8.646 8.598 0.048 RESID 21 (R): HA 4.210 4.210 4.241 -0.031 RESID 21 (R): H 7.870 7.870 8.119 -0.249 RESID 22 (E): HA 4.211 4.211 4.062 0.149 RESID 22 (E): H 8.027 8.027 7.888 0.139 RESID 23 (H): HA 4.680 4.680 4.655 0.025 RESID 23 (H): H 8.234 8.234 7.493 0.741 RESID 24 (G): H 8.278 8.278 7.857 0.421 N HA C CA CB H RESID 3 (K): ----- 0.177 ----- ----- ----- 0.127 RESID 5 (E): ----- -0.054 ----- ----- ----- -0.757 RESID 6 (C): ----- -0.001 ----- ----- ----- 0.437 RESID 7 (S): ----- 0.102 ----- ----- ----- 0.728 RESID 8 (G): ----- ----- ----- ----- ----- 0.601 RESID 9 (S): ----- -0.146 ----- ----- ----- -0.024 RESID 10 (R): ----- 0.495 ----- ----- ----- -0.898 RESID 11 (R): ----- -0.259 ----- ----- ----- 0.611 RESID 12 (T): ----- -0.221 ----- ----- ----- -0.642 RESID 13 (K): ----- 0.019 ----- ----- ----- 0.096 RESID 14 (K): ----- -0.010 ----- ----- ----- 0.011 RESID 15 (C): ----- 0.036 ----- ----- ----- -0.041 RESID 16 (M): ----- 0.316 ----- ----- ----- -0.175 RESID 17 (Q): ----- 0.148 ----- ----- ----- 0.575 RESID 18 (K): ----- -0.013 ----- ----- ----- 0.047 RESID 19 (C): ----- 0.056 ----- ----- ----- -0.252 RESID 20 (N): ----- 0.042 ----- ----- ----- 0.048 RESID 21 (R): ----- -0.031 ----- ----- ----- -0.249 RESID 22 (E): ----- 0.149 ----- ----- ----- 0.139 RESID 23 (H): ----- 0.025 ----- ----- ----- 0.741 RESID 24 (G): ----- ----- ----- ----- ----- 0.421 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.167 ppm Count: 24 Average Difference: -0.022 +/- 0.169 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 22 Average Difference: -0.122 +/- 0.512 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.611 4.611 4.600 0.011 RESID 2 (C): H 9.405 9.405 7.925 1.480 RESID 3 (K): HA 3.973 3.973 3.992 -0.019 RESID 3 (K): H 8.536 8.536 8.610 -0.074 RESID 5 (E): HA 4.171 4.171 4.504 -0.333 RESID 5 (E): H 8.117 8.117 7.691 0.426 RESID 6 (C): HA 4.922 4.922 4.200 0.722 RESID 6 (C): H 8.119 8.119 8.418 -0.299 RESID 7 (S): HA 4.445 4.445 4.639 -0.194 RESID 7 (S): H 8.465 8.465 7.794 0.671 RESID 8 (G): H 8.888 8.888 8.129 0.759 RESID 9 (S): HA 4.399 4.399 4.433 -0.034 RESID 9 (S): H 8.252 8.252 8.470 -0.218 RESID 10 (R): HA 4.394 4.394 3.889 0.505 RESID 10 (R): H 7.960 7.960 8.577 -0.617 RESID 11 (R): HA 4.300 4.300 4.483 -0.183 RESID 11 (R): H 8.425 8.425 7.878 0.547 RESID 12 (T): HA 4.298 4.298 4.547 -0.249 RESID 12 (T): H 7.962 7.962 8.556 -0.594 RESID 13 (K): HA 4.024 4.024 3.854 0.170 RESID 13 (K): H 8.641 8.641 8.642 -0.001 RESID 14 (K): HA 4.100 4.100 4.156 -0.056 RESID 14 (K): H 8.085 8.085 8.231 -0.146 RESID 15 (C): HA 4.283 4.283 4.237 0.046 RESID 15 (C): H 8.252 8.252 7.698 0.554 RESID 16 (M): HA 4.227 4.227 3.861 0.366 RESID 16 (M): H 8.518 8.518 8.816 -0.298 RESID 17 (Q): HA 4.123 4.123 4.004 0.119 RESID 17 (Q): H 8.349 8.349 7.708 0.641 RESID 18 (K): HA 4.068 4.068 4.107 -0.039 RESID 18 (K): H 7.891 7.891 7.838 0.053 RESID 19 (C): HA 4.387 4.387 4.477 -0.090 RESID 19 (C): H 8.539 8.539 8.212 0.327 RESID 20 (N): HA 4.567 4.567 4.435 0.132 RESID 20 (N): H 8.646 8.646 8.885 -0.239 RESID 21 (R): HA 4.210 4.210 3.887 0.323 RESID 21 (R): H 7.870 7.870 7.810 0.060 RESID 22 (E): HA 4.211 4.211 4.187 0.024 RESID 22 (E): H 8.027 8.027 7.810 0.217 RESID 23 (H): HA 4.680 4.680 4.431 0.249 RESID 23 (H): H 8.234 8.234 7.334 0.900 RESID 24 (G): H 8.278 8.278 8.209 0.069 N HA C CA CB H RESID 3 (K): ----- -0.019 ----- ----- ----- -0.074 RESID 5 (E): ----- -0.333 ----- ----- ----- 0.426 RESID 6 (C): ----- 0.722 ----- ----- ----- -0.299 RESID 7 (S): ----- -0.194 ----- ----- ----- 0.671 RESID 8 (G): ----- ----- ----- ----- ----- 0.759 RESID 9 (S): ----- -0.034 ----- ----- ----- -0.218 RESID 10 (R): ----- 0.505 ----- ----- ----- -0.617 RESID 11 (R): ----- -0.183 ----- ----- ----- 0.547 RESID 12 (T): ----- -0.249 ----- ----- ----- -0.594 RESID 13 (K): ----- 0.170 ----- ----- ----- -0.001 RESID 14 (K): ----- -0.056 ----- ----- ----- -0.146 RESID 15 (C): ----- 0.046 ----- ----- ----- 0.554 RESID 16 (M): ----- 0.366 ----- ----- ----- -0.298 RESID 17 (Q): ----- 0.119 ----- ----- ----- 0.641 RESID 18 (K): ----- -0.039 ----- ----- ----- 0.053 RESID 19 (C): ----- -0.090 ----- ----- ----- 0.327 RESID 20 (N): ----- 0.132 ----- ----- ----- -0.239 RESID 21 (R): ----- 0.323 ----- ----- ----- 0.060 RESID 22 (E): ----- 0.024 ----- ----- ----- 0.217 RESID 23 (H): ----- 0.249 ----- ----- ----- 0.900 RESID 24 (G): ----- ----- ----- ----- ----- 0.069 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 24 Average Difference: -0.038 +/- 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: 0.541 ppm Count: 22 Average Difference: -0.192 +/- 0.517 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.611 4.611 4.683 -0.072 RESID 2 (C): H 9.405 9.405 8.015 1.390 RESID 3 (K): HA 3.973 3.973 4.215 -0.242 RESID 3 (K): H 8.536 8.536 8.106 0.430 RESID 5 (E): HA 4.171 4.171 4.514 -0.343 RESID 5 (E): H 8.117 8.117 7.814 0.303 RESID 6 (C): HA 4.922 4.922 4.583 0.339 RESID 6 (C): H 8.119 8.119 7.775 0.344 RESID 7 (S): HA 4.445 4.445 4.511 -0.066 RESID 7 (S): H 8.465 8.465 7.828 0.637 RESID 8 (G): H 8.888 8.888 8.351 0.537 RESID 9 (S): HA 4.399 4.399 4.584 -0.185 RESID 9 (S): H 8.252 8.252 8.457 -0.205 RESID 10 (R): HA 4.394 4.394 4.332 0.062 RESID 10 (R): H 7.960 7.960 7.732 0.228 RESID 11 (R): HA 4.300 4.300 4.583 -0.283 RESID 11 (R): H 8.425 8.425 7.944 0.481 RESID 12 (T): HA 4.298 4.298 4.456 -0.158 RESID 12 (T): H 7.962 7.962 8.641 -0.679 RESID 13 (K): HA 4.024 4.024 4.210 -0.186 RESID 13 (K): H 8.641 8.641 8.339 0.302 RESID 14 (K): HA 4.100 4.100 4.215 -0.115 RESID 14 (K): H 8.085 8.085 7.849 0.236 RESID 15 (C): HA 4.283 4.283 4.802 -0.519 RESID 15 (C): H 8.252 8.252 7.707 0.545 RESID 16 (M): HA 4.227 4.227 4.113 0.114 RESID 16 (M): H 8.518 8.518 8.174 0.344 RESID 17 (Q): HA 4.123 4.123 3.974 0.149 RESID 17 (Q): H 8.349 8.349 8.752 -0.403 RESID 18 (K): HA 4.068 4.068 4.146 -0.078 RESID 18 (K): H 7.891 7.891 8.413 -0.522 RESID 19 (C): HA 4.387 4.387 4.310 0.077 RESID 19 (C): H 8.539 8.539 8.156 0.383 RESID 20 (N): HA 4.567 4.567 4.353 0.214 RESID 20 (N): H 8.646 8.646 8.670 -0.024 RESID 21 (R): HA 4.210 4.210 4.110 0.100 RESID 21 (R): H 7.870 7.870 7.873 -0.003 RESID 22 (E): HA 4.211 4.211 4.145 0.066 RESID 22 (E): H 8.027 8.027 8.110 -0.083 RESID 23 (H): HA 4.680 4.680 4.685 -0.005 RESID 23 (H): H 8.234 8.234 8.601 -0.367 RESID 24 (G): H 8.278 8.278 7.659 0.619 N HA C CA CB H RESID 3 (K): ----- -0.242 ----- ----- ----- 0.430 RESID 5 (E): ----- -0.343 ----- ----- ----- 0.303 RESID 6 (C): ----- 0.339 ----- ----- ----- 0.344 RESID 7 (S): ----- -0.066 ----- ----- ----- 0.637 RESID 8 (G): ----- ----- ----- ----- ----- 0.537 RESID 9 (S): ----- -0.185 ----- ----- ----- -0.205 RESID 10 (R): ----- 0.062 ----- ----- ----- 0.228 RESID 11 (R): ----- -0.283 ----- ----- ----- 0.481 RESID 12 (T): ----- -0.158 ----- ----- ----- -0.679 RESID 13 (K): ----- -0.186 ----- ----- ----- 0.302 RESID 14 (K): ----- -0.115 ----- ----- ----- 0.236 RESID 15 (C): ----- -0.519 ----- ----- ----- 0.545 RESID 16 (M): ----- 0.114 ----- ----- ----- 0.344 RESID 17 (Q): ----- 0.149 ----- ----- ----- -0.403 RESID 18 (K): ----- -0.078 ----- ----- ----- -0.522 RESID 19 (C): ----- 0.077 ----- ----- ----- 0.383 RESID 20 (N): ----- 0.214 ----- ----- ----- -0.024 RESID 21 (R): ----- 0.100 ----- ----- ----- -0.003 RESID 22 (E): ----- 0.066 ----- ----- ----- -0.083 RESID 23 (H): ----- -0.005 ----- ----- ----- -0.367 RESID 24 (G): ----- ----- ----- ----- ----- 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: 0.201 ppm Count: 24 Average Difference: 0.072 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 22 Average Difference: -0.204 +/- 0.466 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.611 4.611 4.674 -0.063 RESID 2 (C): H 9.405 9.405 8.262 1.143 RESID 3 (K): HA 3.973 3.973 4.261 -0.288 RESID 3 (K): H 8.536 8.536 7.902 0.634 RESID 5 (E): HA 4.171 4.171 4.317 -0.146 RESID 5 (E): H 8.117 8.117 7.865 0.252 RESID 6 (C): HA 4.922 4.922 4.427 0.495 RESID 6 (C): H 8.119 8.119 8.458 -0.339 RESID 7 (S): HA 4.445 4.445 4.213 0.232 RESID 7 (S): H 8.465 8.465 7.741 0.724 RESID 8 (G): H 8.888 8.888 8.263 0.625 RESID 9 (S): HA 4.399 4.399 4.578 -0.179 RESID 9 (S): H 8.252 8.252 8.660 -0.408 RESID 10 (R): HA 4.394 4.394 4.412 -0.017 RESID 10 (R): H 7.960 7.960 7.938 0.022 RESID 11 (R): HA 4.300 4.300 4.594 -0.294 RESID 11 (R): H 8.425 8.425 7.975 0.450 RESID 12 (T): HA 4.298 4.298 4.466 -0.168 RESID 12 (T): H 7.962 7.962 8.568 -0.606 RESID 13 (K): HA 4.024 4.024 4.196 -0.172 RESID 13 (K): H 8.641 8.641 8.374 0.267 RESID 14 (K): HA 4.100 4.100 4.149 -0.049 RESID 14 (K): H 8.085 8.085 7.868 0.217 RESID 15 (C): HA 4.283 4.283 4.857 -0.574 RESID 15 (C): H 8.252 8.252 7.654 0.598 RESID 16 (M): HA 4.227 4.227 4.008 0.219 RESID 16 (M): H 8.518 8.518 8.094 0.424 RESID 17 (Q): HA 4.123 4.123 3.945 0.178 RESID 17 (Q): H 8.349 8.349 8.368 -0.019 RESID 18 (K): HA 4.068 4.068 4.009 0.059 RESID 18 (K): H 7.891 7.891 8.440 -0.549 RESID 19 (C): HA 4.387 4.387 4.365 0.022 RESID 19 (C): H 8.539 8.539 7.815 0.724 RESID 20 (N): HA 4.567 4.567 4.463 0.104 RESID 20 (N): H 8.646 8.646 8.267 0.379 RESID 21 (R): HA 4.210 4.210 4.293 -0.083 RESID 21 (R): H 7.870 7.870 8.388 -0.518 RESID 22 (E): HA 4.211 4.211 4.386 -0.175 RESID 22 (E): H 8.027 8.027 7.965 0.062 RESID 23 (H): HA 4.680 4.680 4.556 0.124 RESID 23 (H): H 8.234 8.234 7.414 0.820 RESID 24 (G): H 8.278 8.278 8.432 -0.154 N HA C CA CB H RESID 3 (K): ----- -0.288 ----- ----- ----- 0.634 RESID 5 (E): ----- -0.146 ----- ----- ----- 0.252 RESID 6 (C): ----- 0.495 ----- ----- ----- -0.339 RESID 7 (S): ----- 0.232 ----- ----- ----- 0.724 RESID 8 (G): ----- ----- ----- ----- ----- 0.625 RESID 9 (S): ----- -0.179 ----- ----- ----- -0.408 RESID 10 (R): ----- -0.017 ----- ----- ----- 0.022 RESID 11 (R): ----- -0.294 ----- ----- ----- 0.450 RESID 12 (T): ----- -0.168 ----- ----- ----- -0.606 RESID 13 (K): ----- -0.172 ----- ----- ----- 0.267 RESID 14 (K): ----- -0.049 ----- ----- ----- 0.217 RESID 15 (C): ----- -0.574 ----- ----- ----- 0.598 RESID 16 (M): ----- 0.219 ----- ----- ----- 0.424 RESID 17 (Q): ----- 0.178 ----- ----- ----- -0.019 RESID 18 (K): ----- 0.059 ----- ----- ----- -0.549 RESID 19 (C): ----- 0.022 ----- ----- ----- 0.724 RESID 20 (N): ----- 0.104 ----- ----- ----- 0.379 RESID 21 (R): ----- -0.083 ----- ----- ----- -0.518 RESID 22 (E): ----- -0.175 ----- ----- ----- 0.062 RESID 23 (H): ----- 0.124 ----- ----- ----- 0.820 RESID 24 (G): ----- ----- ----- ----- ----- -0.154 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: 24 Average Difference: 0.016 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 22 Average Difference: -0.216 +/- 0.493 ppm