For BMRB entry 18921: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.369 0.139 RESID 3 (V): HA 3.598 3.598 3.670 -0.072 RESID 3 (V): H 8.089 8.089 8.141 -0.052 RESID 4 (E): HA 4.198 4.198 4.179 0.019 RESID 4 (E): H 8.271 8.271 8.727 -0.456 RESID 5 (Q): HA 4.050 4.050 4.283 -0.233 RESID 5 (Q): H 8.272 8.272 7.440 0.832 RESID 6 (C): HA 4.916 4.916 4.900 0.016 RESID 6 (C): H 8.273 8.273 8.027 0.246 RESID 7 (C): HA 4.847 4.847 4.263 0.584 RESID 7 (C): H 8.269 8.269 8.419 -0.150 RESID 8 (T): HA 4.045 4.045 4.285 -0.240 RESID 8 (T): H 8.227 8.227 8.448 -0.221 RESID 9 (S): HA 4.756 4.756 4.554 0.202 RESID 9 (S): H 7.392 7.392 7.438 -0.046 RESID 10 (I): HA 4.371 4.371 4.033 0.338 RESID 10 (I): H 7.792 7.792 8.152 -0.360 RESID 11 (C): HA 4.919 4.919 4.921 -0.002 RESID 11 (C): H 9.679 9.679 8.255 1.424 RESID 12 (S): HA 4.579 4.579 4.711 -0.132 RESID 12 (S): H 8.753 8.753 8.252 0.501 RESID 13 (L): HA 3.854 3.854 4.034 -0.180 RESID 13 (L): H 8.629 8.629 8.694 -0.065 RESID 14 (Y): HA 4.143 4.143 4.676 -0.533 RESID 14 (Y): H 7.488 7.488 8.386 -0.898 RESID 15 (Q): HA 3.958 3.958 4.426 -0.468 RESID 15 (Q): H 7.560 7.560 7.656 -0.096 RESID 16 (L): HA 4.169 4.169 4.317 -0.148 RESID 16 (L): H 8.151 8.151 8.390 -0.239 RESID 17 (E): HA 4.141 4.141 3.913 0.228 RESID 17 (E): H 8.083 8.083 8.409 -0.326 RESID 18 (N): HA 4.442 4.442 4.494 -0.052 RESID 18 (N): H 7.430 7.430 7.805 -0.375 RESID 19 (Y): HA 4.494 4.494 4.809 -0.315 RESID 19 (Y): H 7.894 7.894 7.734 0.160 RESID 20 (C): HA 4.645 4.645 4.485 0.160 RESID 20 (C): H 7.482 7.482 8.083 -0.601 N HA C CA CB H RESID 3 (V): ----- -0.072 ----- ----- ----- -0.052 RESID 4 (E): ----- 0.019 ----- ----- ----- -0.456 RESID 5 (Q): ----- -0.233 ----- ----- ----- 0.832 RESID 6 (C): ----- 0.016 ----- ----- ----- 0.246 RESID 7 (C): ----- 0.584 ----- ----- ----- -0.150 RESID 8 (T): ----- -0.240 ----- ----- ----- -0.221 RESID 9 (S): ----- 0.202 ----- ----- ----- -0.046 RESID 10 (I): ----- 0.338 ----- ----- ----- -0.360 RESID 11 (C): ----- -0.002 ----- ----- ----- 1.424 RESID 12 (S): ----- -0.132 ----- ----- ----- 0.501 RESID 13 (L): ----- -0.180 ----- ----- ----- -0.065 RESID 14 (Y): ----- -0.533 ----- ----- ----- -0.898 RESID 15 (Q): ----- -0.468 ----- ----- ----- -0.096 RESID 16 (L): ----- -0.148 ----- ----- ----- -0.239 RESID 17 (E): ----- 0.228 ----- ----- ----- -0.326 RESID 18 (N): ----- -0.052 ----- ----- ----- -0.375 RESID 19 (Y): ----- -0.315 ----- ----- ----- 0.160 RESID 20 (C): ----- 0.160 ----- ----- ----- -0.601 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: 0.046 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 19 Average Difference: 0.031 +/- 0.525 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.477 0.031 RESID 3 (V): HA 3.598 3.598 3.604 -0.006 RESID 3 (V): H 8.089 8.089 7.844 0.245 RESID 4 (E): HA 4.198 4.198 4.150 0.048 RESID 4 (E): H 8.271 8.271 7.606 0.665 RESID 5 (Q): HA 4.050 4.050 4.235 -0.185 RESID 5 (Q): H 8.272 8.272 7.598 0.674 RESID 6 (C): HA 4.916 4.916 4.930 -0.014 RESID 6 (C): H 8.273 8.273 8.307 -0.034 RESID 7 (C): HA 4.847 4.847 4.484 0.363 RESID 7 (C): H 8.269 8.269 8.073 0.196 RESID 8 (T): HA 4.045 4.045 4.278 -0.233 RESID 8 (T): H 8.227 8.227 8.095 0.132 RESID 9 (S): HA 4.756 4.756 4.539 0.217 RESID 9 (S): H 7.392 7.392 7.306 0.086 RESID 10 (I): HA 4.371 4.371 4.031 0.340 RESID 10 (I): H 7.792 7.792 8.187 -0.395 RESID 11 (C): HA 4.919 4.919 4.951 -0.032 RESID 11 (C): H 9.679 9.679 8.138 1.541 RESID 12 (S): HA 4.579 4.579 4.727 -0.148 RESID 12 (S): H 8.753 8.753 8.698 0.055 RESID 13 (L): HA 3.854 3.854 4.045 -0.191 RESID 13 (L): H 8.629 8.629 8.691 -0.062 RESID 14 (Y): HA 4.143 4.143 4.547 -0.404 RESID 14 (Y): H 7.488 7.488 8.268 -0.780 RESID 15 (Q): HA 3.958 3.958 4.416 -0.458 RESID 15 (Q): H 7.560 7.560 7.562 -0.002 RESID 16 (L): HA 4.169 4.169 4.517 -0.348 RESID 16 (L): H 8.151 8.151 7.919 0.232 RESID 17 (E): HA 4.141 4.141 3.961 0.180 RESID 17 (E): H 8.083 8.083 8.341 -0.258 RESID 18 (N): HA 4.442 4.442 4.650 -0.208 RESID 18 (N): H 7.430 7.430 7.844 -0.414 RESID 19 (Y): HA 4.494 4.494 4.595 -0.101 RESID 19 (Y): H 7.894 7.894 7.722 0.172 RESID 20 (C): HA 4.645 4.645 4.390 0.255 RESID 20 (C): H 7.482 7.482 8.133 -0.651 N HA C CA CB H RESID 3 (V): ----- -0.006 ----- ----- ----- 0.245 RESID 4 (E): ----- 0.048 ----- ----- ----- 0.665 RESID 5 (Q): ----- -0.185 ----- ----- ----- 0.674 RESID 6 (C): ----- -0.014 ----- ----- ----- -0.034 RESID 7 (C): ----- 0.363 ----- ----- ----- 0.196 RESID 8 (T): ----- -0.233 ----- ----- ----- 0.132 RESID 9 (S): ----- 0.217 ----- ----- ----- 0.086 RESID 10 (I): ----- 0.340 ----- ----- ----- -0.395 RESID 11 (C): ----- -0.032 ----- ----- ----- 1.541 RESID 12 (S): ----- -0.148 ----- ----- ----- 0.055 RESID 13 (L): ----- -0.191 ----- ----- ----- -0.062 RESID 14 (Y): ----- -0.404 ----- ----- ----- -0.780 RESID 15 (Q): ----- -0.458 ----- ----- ----- -0.002 RESID 16 (L): ----- -0.348 ----- ----- ----- 0.232 RESID 17 (E): ----- 0.180 ----- ----- ----- -0.258 RESID 18 (N): ----- -0.208 ----- ----- ----- -0.414 RESID 19 (Y): ----- -0.101 ----- ----- ----- 0.172 RESID 20 (C): ----- 0.255 ----- ----- ----- -0.651 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: 18 Average Difference: 0.051 +/- 0.248 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: 0.508 ppm Count: 19 Average Difference: -0.075 +/- 0.517 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.330 0.178 RESID 3 (V): HA 3.598 3.598 3.588 0.010 RESID 3 (V): H 8.089 8.089 7.823 0.266 RESID 4 (E): HA 4.198 4.198 4.141 0.057 RESID 4 (E): H 8.271 8.271 7.636 0.635 RESID 5 (Q): HA 4.050 4.050 4.383 -0.334 RESID 5 (Q): H 8.272 8.272 7.612 0.660 RESID 6 (C): HA 4.916 4.916 4.757 0.159 RESID 6 (C): H 8.273 8.273 8.271 0.002 RESID 7 (C): HA 4.847 4.847 4.309 0.538 RESID 7 (C): H 8.269 8.269 8.096 0.173 RESID 8 (T): HA 4.045 4.045 4.331 -0.286 RESID 8 (T): H 8.227 8.227 7.939 0.288 RESID 9 (S): HA 4.756 4.756 4.653 0.103 RESID 9 (S): H 7.392 7.392 7.578 -0.186 RESID 10 (I): HA 4.371 4.371 4.007 0.364 RESID 10 (I): H 7.792 7.792 8.202 -0.410 RESID 11 (C): HA 4.919 4.919 4.940 -0.021 RESID 11 (C): H 9.679 9.679 8.309 1.370 RESID 12 (S): HA 4.579 4.579 4.688 -0.109 RESID 12 (S): H 8.753 8.753 8.663 0.090 RESID 13 (L): HA 3.854 3.854 4.039 -0.185 RESID 13 (L): H 8.629 8.629 8.686 -0.057 RESID 14 (Y): HA 4.143 4.143 4.687 -0.544 RESID 14 (Y): H 7.488 7.488 8.377 -0.889 RESID 15 (Q): HA 3.958 3.958 4.414 -0.456 RESID 15 (Q): H 7.560 7.560 7.573 -0.013 RESID 16 (L): HA 4.169 4.169 4.384 -0.215 RESID 16 (L): H 8.151 8.151 8.236 -0.085 RESID 17 (E): HA 4.141 4.141 3.936 0.205 RESID 17 (E): H 8.083 8.083 8.660 -0.577 RESID 18 (N): HA 4.442 4.442 4.480 -0.038 RESID 18 (N): H 7.430 7.430 7.681 -0.251 RESID 19 (Y): HA 4.494 4.494 4.568 -0.074 RESID 19 (Y): H 7.894 7.894 7.858 0.036 RESID 20 (C): HA 4.645 4.645 4.433 0.212 RESID 20 (C): H 7.482 7.482 8.090 -0.608 N HA C CA CB H RESID 3 (V): ----- 0.010 ----- ----- ----- 0.266 RESID 4 (E): ----- 0.057 ----- ----- ----- 0.635 RESID 5 (Q): ----- -0.334 ----- ----- ----- 0.660 RESID 6 (C): ----- 0.159 ----- ----- ----- 0.002 RESID 7 (C): ----- 0.538 ----- ----- ----- 0.173 RESID 8 (T): ----- -0.286 ----- ----- ----- 0.288 RESID 9 (S): ----- 0.103 ----- ----- ----- -0.186 RESID 10 (I): ----- 0.364 ----- ----- ----- -0.410 RESID 11 (C): ----- -0.021 ----- ----- ----- 1.370 RESID 12 (S): ----- -0.109 ----- ----- ----- 0.090 RESID 13 (L): ----- -0.185 ----- ----- ----- -0.057 RESID 14 (Y): ----- -0.544 ----- ----- ----- -0.889 RESID 15 (Q): ----- -0.456 ----- ----- ----- -0.013 RESID 16 (L): ----- -0.215 ----- ----- ----- -0.085 RESID 17 (E): ----- 0.205 ----- ----- ----- -0.577 RESID 18 (N): ----- -0.038 ----- ----- ----- -0.251 RESID 19 (Y): ----- -0.074 ----- ----- ----- 0.036 RESID 20 (C): ----- 0.212 ----- ----- ----- -0.608 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: 0.034 +/- 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: 0.498 ppm Count: 19 Average Difference: -0.033 +/- 0.510 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.295 0.213 RESID 3 (V): HA 3.598 3.598 3.538 0.060 RESID 3 (V): H 8.089 8.089 8.019 0.070 RESID 4 (E): HA 4.198 4.198 4.111 0.087 RESID 4 (E): H 8.271 8.271 7.713 0.558 RESID 5 (Q): HA 4.050 4.050 4.262 -0.212 RESID 5 (Q): H 8.272 8.272 7.618 0.654 RESID 6 (C): HA 4.916 4.916 4.806 0.110 RESID 6 (C): H 8.273 8.273 8.102 0.171 RESID 7 (C): HA 4.847 4.847 4.276 0.571 RESID 7 (C): H 8.269 8.269 8.210 0.059 RESID 8 (T): HA 4.045 4.045 4.258 -0.213 RESID 8 (T): H 8.227 8.227 8.081 0.146 RESID 9 (S): HA 4.756 4.756 4.637 0.119 RESID 9 (S): H 7.392 7.392 7.581 -0.189 RESID 10 (I): HA 4.371 4.371 4.032 0.339 RESID 10 (I): H 7.792 7.792 8.221 -0.429 RESID 11 (C): HA 4.919 4.919 4.667 0.252 RESID 11 (C): H 9.679 9.679 8.447 1.232 RESID 12 (S): HA 4.579 4.579 4.685 -0.106 RESID 12 (S): H 8.753 8.753 8.112 0.641 RESID 13 (L): HA 3.854 3.854 4.035 -0.181 RESID 13 (L): H 8.629 8.629 8.687 -0.058 RESID 14 (Y): HA 4.143 4.143 4.523 -0.380 RESID 14 (Y): H 7.488 7.488 8.361 -0.873 RESID 15 (Q): HA 3.958 3.958 4.413 -0.455 RESID 15 (Q): H 7.560 7.560 7.672 -0.112 RESID 16 (L): HA 4.169 4.169 4.380 -0.211 RESID 16 (L): H 8.151 8.151 8.265 -0.114 RESID 17 (E): HA 4.141 4.141 3.906 0.235 RESID 17 (E): H 8.083 8.083 8.338 -0.255 RESID 18 (N): HA 4.442 4.442 4.438 0.004 RESID 18 (N): H 7.430 7.430 7.684 -0.254 RESID 19 (Y): HA 4.494 4.494 4.587 -0.093 RESID 19 (Y): H 7.894 7.894 7.881 0.013 RESID 20 (C): HA 4.645 4.645 4.334 0.311 RESID 20 (C): H 7.482 7.482 8.293 -0.811 N HA C CA CB H RESID 3 (V): ----- 0.060 ----- ----- ----- 0.070 RESID 4 (E): ----- 0.087 ----- ----- ----- 0.558 RESID 5 (Q): ----- -0.212 ----- ----- ----- 0.654 RESID 6 (C): ----- 0.110 ----- ----- ----- 0.171 RESID 7 (C): ----- 0.571 ----- ----- ----- 0.059 RESID 8 (T): ----- -0.213 ----- ----- ----- 0.146 RESID 9 (S): ----- 0.119 ----- ----- ----- -0.189 RESID 10 (I): ----- 0.339 ----- ----- ----- -0.429 RESID 11 (C): ----- 0.252 ----- ----- ----- 1.232 RESID 12 (S): ----- -0.106 ----- ----- ----- 0.641 RESID 13 (L): ----- -0.181 ----- ----- ----- -0.058 RESID 14 (Y): ----- -0.380 ----- ----- ----- -0.873 RESID 15 (Q): ----- -0.455 ----- ----- ----- -0.112 RESID 16 (L): ----- -0.211 ----- ----- ----- -0.114 RESID 17 (E): ----- 0.235 ----- ----- ----- -0.255 RESID 18 (N): ----- 0.004 ----- ----- ----- -0.254 RESID 19 (Y): ----- -0.093 ----- ----- ----- 0.013 RESID 20 (C): ----- 0.311 ----- ----- ----- -0.811 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: -0.013 +/- 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: 0.490 ppm Count: 19 Average Difference: -0.035 +/- 0.503 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.503 0.005 RESID 3 (V): HA 3.598 3.598 3.499 0.099 RESID 3 (V): H 8.089 8.089 8.094 -0.005 RESID 4 (E): HA 4.198 4.198 4.116 0.082 RESID 4 (E): H 8.271 8.271 7.692 0.579 RESID 5 (Q): HA 4.050 4.050 4.392 -0.342 RESID 5 (Q): H 8.272 8.272 7.638 0.634 RESID 6 (C): HA 4.916 4.916 4.882 0.034 RESID 6 (C): H 8.273 8.273 8.225 0.048 RESID 7 (C): HA 4.847 4.847 4.414 0.433 RESID 7 (C): H 8.269 8.269 8.182 0.087 RESID 8 (T): HA 4.045 4.045 4.172 -0.127 RESID 8 (T): H 8.227 8.227 8.269 -0.042 RESID 9 (S): HA 4.756 4.756 4.511 0.245 RESID 9 (S): H 7.392 7.392 7.529 -0.137 RESID 10 (I): HA 4.371 4.371 4.083 0.288 RESID 10 (I): H 7.792 7.792 8.156 -0.364 RESID 11 (C): HA 4.919 4.919 4.876 0.043 RESID 11 (C): H 9.679 9.679 8.359 1.320 RESID 12 (S): HA 4.579 4.579 4.656 -0.077 RESID 12 (S): H 8.753 8.753 8.593 0.160 RESID 13 (L): HA 3.854 3.854 4.042 -0.188 RESID 13 (L): H 8.629 8.629 8.665 -0.036 RESID 14 (Y): HA 4.143 4.143 4.747 -0.604 RESID 14 (Y): H 7.488 7.488 8.318 -0.830 RESID 15 (Q): HA 3.958 3.958 4.468 -0.510 RESID 15 (Q): H 7.560 7.560 7.641 -0.081 RESID 16 (L): HA 4.169 4.169 4.284 -0.115 RESID 16 (L): H 8.151 8.151 8.370 -0.219 RESID 17 (E): HA 4.141 4.141 3.920 0.221 RESID 17 (E): H 8.083 8.083 8.506 -0.423 RESID 18 (N): HA 4.442 4.442 4.495 -0.053 RESID 18 (N): H 7.430 7.430 7.831 -0.401 RESID 19 (Y): HA 4.494 4.494 4.534 -0.040 RESID 19 (Y): H 7.894 7.894 7.865 0.029 RESID 20 (C): HA 4.645 4.645 4.420 0.225 RESID 20 (C): H 7.482 7.482 8.016 -0.534 N HA C CA CB H RESID 3 (V): ----- 0.099 ----- ----- ----- -0.005 RESID 4 (E): ----- 0.082 ----- ----- ----- 0.579 RESID 5 (Q): ----- -0.342 ----- ----- ----- 0.634 RESID 6 (C): ----- 0.034 ----- ----- ----- 0.048 RESID 7 (C): ----- 0.433 ----- ----- ----- 0.087 RESID 8 (T): ----- -0.127 ----- ----- ----- -0.042 RESID 9 (S): ----- 0.245 ----- ----- ----- -0.137 RESID 10 (I): ----- 0.288 ----- ----- ----- -0.364 RESID 11 (C): ----- 0.043 ----- ----- ----- 1.320 RESID 12 (S): ----- -0.077 ----- ----- ----- 0.160 RESID 13 (L): ----- -0.188 ----- ----- ----- -0.036 RESID 14 (Y): ----- -0.604 ----- ----- ----- -0.830 RESID 15 (Q): ----- -0.510 ----- ----- ----- -0.081 RESID 16 (L): ----- -0.115 ----- ----- ----- -0.219 RESID 17 (E): ----- 0.221 ----- ----- ----- -0.423 RESID 18 (N): ----- -0.053 ----- ----- ----- -0.401 RESID 19 (Y): ----- -0.040 ----- ----- ----- 0.029 RESID 20 (C): ----- 0.225 ----- ----- ----- -0.534 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 18 Average Difference: 0.021 +/- 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: 0.461 ppm Count: 19 Average Difference: 0.011 +/- 0.474 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.480 0.028 RESID 3 (V): HA 3.598 3.598 3.521 0.077 RESID 3 (V): H 8.089 8.089 8.022 0.067 RESID 4 (E): HA 4.198 4.198 4.222 -0.024 RESID 4 (E): H 8.271 8.271 7.768 0.503 RESID 5 (Q): HA 4.050 4.050 4.254 -0.204 RESID 5 (Q): H 8.272 8.272 7.735 0.537 RESID 6 (C): HA 4.916 4.916 4.761 0.155 RESID 6 (C): H 8.273 8.273 8.109 0.164 RESID 7 (C): HA 4.847 4.847 4.256 0.591 RESID 7 (C): H 8.269 8.269 8.240 0.029 RESID 8 (T): HA 4.045 4.045 4.320 -0.275 RESID 8 (T): H 8.227 8.227 8.260 -0.033 RESID 9 (S): HA 4.756 4.756 4.630 0.126 RESID 9 (S): H 7.392 7.392 7.590 -0.198 RESID 10 (I): HA 4.371 4.371 3.997 0.374 RESID 10 (I): H 7.792 7.792 8.183 -0.391 RESID 11 (C): HA 4.919 4.919 5.087 -0.168 RESID 11 (C): H 9.679 9.679 8.239 1.440 RESID 12 (S): HA 4.579 4.579 4.753 -0.174 RESID 12 (S): H 8.753 8.753 8.590 0.163 RESID 13 (L): HA 3.854 3.854 4.051 -0.197 RESID 13 (L): H 8.629 8.629 8.635 -0.006 RESID 14 (Y): HA 4.143 4.143 4.521 -0.378 RESID 14 (Y): H 7.488 7.488 7.905 -0.417 RESID 15 (Q): HA 3.958 3.958 4.507 -0.549 RESID 15 (Q): H 7.560 7.560 7.339 0.221 RESID 16 (L): HA 4.169 4.169 4.514 -0.345 RESID 16 (L): H 8.151 8.151 8.209 -0.058 RESID 17 (E): HA 4.141 4.141 3.967 0.174 RESID 17 (E): H 8.083 8.083 8.578 -0.495 RESID 18 (N): HA 4.442 4.442 4.514 -0.072 RESID 18 (N): H 7.430 7.430 7.730 -0.300 RESID 19 (Y): HA 4.494 4.494 4.541 -0.047 RESID 19 (Y): H 7.894 7.894 7.973 -0.079 RESID 20 (C): HA 4.645 4.645 4.313 0.332 RESID 20 (C): H 7.482 7.482 8.204 -0.722 N HA C CA CB H RESID 3 (V): ----- 0.077 ----- ----- ----- 0.067 RESID 4 (E): ----- -0.024 ----- ----- ----- 0.503 RESID 5 (Q): ----- -0.204 ----- ----- ----- 0.537 RESID 6 (C): ----- 0.155 ----- ----- ----- 0.164 RESID 7 (C): ----- 0.591 ----- ----- ----- 0.029 RESID 8 (T): ----- -0.275 ----- ----- ----- -0.033 RESID 9 (S): ----- 0.126 ----- ----- ----- -0.198 RESID 10 (I): ----- 0.374 ----- ----- ----- -0.391 RESID 11 (C): ----- -0.168 ----- ----- ----- 1.440 RESID 12 (S): ----- -0.174 ----- ----- ----- 0.163 RESID 13 (L): ----- -0.197 ----- ----- ----- -0.006 RESID 14 (Y): ----- -0.378 ----- ----- ----- -0.417 RESID 15 (Q): ----- -0.549 ----- ----- ----- 0.221 RESID 16 (L): ----- -0.345 ----- ----- ----- -0.058 RESID 17 (E): ----- 0.174 ----- ----- ----- -0.495 RESID 18 (N): ----- -0.072 ----- ----- ----- -0.300 RESID 19 (Y): ----- -0.047 ----- ----- ----- -0.079 RESID 20 (C): ----- 0.332 ----- ----- ----- -0.722 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 18 Average Difference: 0.034 +/- 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: 0.456 ppm Count: 19 Average Difference: -0.024 +/- 0.468 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.377 0.131 RESID 3 (V): HA 3.598 3.598 3.596 0.002 RESID 3 (V): H 8.089 8.089 8.062 0.027 RESID 4 (E): HA 4.198 4.198 4.132 0.066 RESID 4 (E): H 8.271 8.271 7.686 0.585 RESID 5 (Q): HA 4.050 4.050 4.344 -0.294 RESID 5 (Q): H 8.272 8.272 7.571 0.701 RESID 6 (C): HA 4.916 4.916 4.919 -0.003 RESID 6 (C): H 8.273 8.273 8.190 0.083 RESID 7 (C): HA 4.847 4.847 4.273 0.574 RESID 7 (C): H 8.269 8.269 8.195 0.074 RESID 8 (T): HA 4.045 4.045 4.388 -0.343 RESID 8 (T): H 8.227 8.227 8.415 -0.188 RESID 9 (S): HA 4.756 4.756 4.549 0.207 RESID 9 (S): H 7.392 7.392 7.392 -0.000 RESID 10 (I): HA 4.371 4.371 4.068 0.303 RESID 10 (I): H 7.792 7.792 8.203 -0.411 RESID 11 (C): HA 4.919 4.919 4.859 0.060 RESID 11 (C): H 9.679 9.679 8.314 1.365 RESID 12 (S): HA 4.579 4.579 4.687 -0.108 RESID 12 (S): H 8.753 8.753 8.356 0.397 RESID 13 (L): HA 3.854 3.854 4.109 -0.255 RESID 13 (L): H 8.629 8.629 8.620 0.009 RESID 14 (Y): HA 4.143 4.143 4.415 -0.272 RESID 14 (Y): H 7.488 7.488 8.316 -0.828 RESID 15 (Q): HA 3.958 3.958 4.345 -0.387 RESID 15 (Q): H 7.560 7.560 7.356 0.204 RESID 16 (L): HA 4.169 4.169 4.332 -0.163 RESID 16 (L): H 8.151 8.151 8.044 0.107 RESID 17 (E): HA 4.141 4.141 4.144 -0.003 RESID 17 (E): H 8.083 8.083 8.186 -0.103 RESID 18 (N): HA 4.442 4.442 4.447 -0.005 RESID 18 (N): H 7.430 7.430 7.770 -0.340 RESID 19 (Y): HA 4.494 4.494 4.504 -0.010 RESID 19 (Y): H 7.894 7.894 7.736 0.158 RESID 20 (C): HA 4.645 4.645 4.394 0.251 RESID 20 (C): H 7.482 7.482 8.022 -0.540 N HA C CA CB H RESID 3 (V): ----- 0.002 ----- ----- ----- 0.027 RESID 4 (E): ----- 0.066 ----- ----- ----- 0.585 RESID 5 (Q): ----- -0.294 ----- ----- ----- 0.701 RESID 6 (C): ----- -0.003 ----- ----- ----- 0.083 RESID 7 (C): ----- 0.574 ----- ----- ----- 0.074 RESID 8 (T): ----- -0.343 ----- ----- ----- -0.188 RESID 9 (S): ----- 0.207 ----- ----- ----- -0.000 RESID 10 (I): ----- 0.303 ----- ----- ----- -0.411 RESID 11 (C): ----- 0.060 ----- ----- ----- 1.365 RESID 12 (S): ----- -0.108 ----- ----- ----- 0.397 RESID 13 (L): ----- -0.255 ----- ----- ----- 0.009 RESID 14 (Y): ----- -0.272 ----- ----- ----- -0.828 RESID 15 (Q): ----- -0.387 ----- ----- ----- 0.204 RESID 16 (L): ----- -0.163 ----- ----- ----- 0.107 RESID 17 (E): ----- -0.003 ----- ----- ----- -0.103 RESID 18 (N): ----- -0.005 ----- ----- ----- -0.340 RESID 19 (Y): ----- -0.010 ----- ----- ----- 0.158 RESID 20 (C): ----- 0.251 ----- ----- ----- -0.540 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 18 Average Difference: 0.021 +/- 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: 0.474 ppm Count: 19 Average Difference: -0.075 +/- 0.481 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.610 -0.102 RESID 3 (V): HA 3.598 3.598 3.599 -0.001 RESID 3 (V): H 8.089 8.089 7.838 0.251 RESID 4 (E): HA 4.198 4.198 4.039 0.159 RESID 4 (E): H 8.271 8.271 7.977 0.294 RESID 5 (Q): HA 4.050 4.050 4.298 -0.248 RESID 5 (Q): H 8.272 8.272 7.549 0.723 RESID 6 (C): HA 4.916 4.916 4.971 -0.055 RESID 6 (C): H 8.273 8.273 8.167 0.106 RESID 7 (C): HA 4.847 4.847 4.353 0.494 RESID 7 (C): H 8.269 8.269 8.151 0.118 RESID 8 (T): HA 4.045 4.045 4.389 -0.344 RESID 8 (T): H 8.227 8.227 8.181 0.046 RESID 9 (S): HA 4.756 4.756 4.666 0.090 RESID 9 (S): H 7.392 7.392 7.561 -0.169 RESID 10 (I): HA 4.371 4.371 3.947 0.424 RESID 10 (I): H 7.792 7.792 8.264 -0.472 RESID 11 (C): HA 4.919 4.919 5.044 -0.125 RESID 11 (C): H 9.679 9.679 8.412 1.267 RESID 12 (S): HA 4.579 4.579 4.643 -0.064 RESID 12 (S): H 8.753 8.753 8.727 0.026 RESID 13 (L): HA 3.854 3.854 4.047 -0.193 RESID 13 (L): H 8.629 8.629 8.635 -0.006 RESID 14 (Y): HA 4.143 4.143 4.731 -0.588 RESID 14 (Y): H 7.488 7.488 8.314 -0.826 RESID 15 (Q): HA 3.958 3.958 4.448 -0.490 RESID 15 (Q): H 7.560 7.560 7.627 -0.067 RESID 16 (L): HA 4.169 4.169 4.306 -0.137 RESID 16 (L): H 8.151 8.151 8.379 -0.228 RESID 17 (E): HA 4.141 4.141 3.934 0.207 RESID 17 (E): H 8.083 8.083 8.497 -0.414 RESID 18 (N): HA 4.442 4.442 4.550 -0.108 RESID 18 (N): H 7.430 7.430 7.720 -0.290 RESID 19 (Y): HA 4.494 4.494 4.608 -0.114 RESID 19 (Y): H 7.894 7.894 7.846 0.048 RESID 20 (C): HA 4.645 4.645 4.339 0.306 RESID 20 (C): H 7.482 7.482 8.038 -0.556 N HA C CA CB H RESID 3 (V): ----- -0.001 ----- ----- ----- 0.251 RESID 4 (E): ----- 0.159 ----- ----- ----- 0.294 RESID 5 (Q): ----- -0.248 ----- ----- ----- 0.723 RESID 6 (C): ----- -0.055 ----- ----- ----- 0.106 RESID 7 (C): ----- 0.494 ----- ----- ----- 0.118 RESID 8 (T): ----- -0.344 ----- ----- ----- 0.046 RESID 9 (S): ----- 0.090 ----- ----- ----- -0.169 RESID 10 (I): ----- 0.424 ----- ----- ----- -0.472 RESID 11 (C): ----- -0.125 ----- ----- ----- 1.267 RESID 12 (S): ----- -0.064 ----- ----- ----- 0.026 RESID 13 (L): ----- -0.193 ----- ----- ----- -0.006 RESID 14 (Y): ----- -0.588 ----- ----- ----- -0.826 RESID 15 (Q): ----- -0.490 ----- ----- ----- -0.067 RESID 16 (L): ----- -0.137 ----- ----- ----- -0.228 RESID 17 (E): ----- 0.207 ----- ----- ----- -0.414 RESID 18 (N): ----- -0.108 ----- ----- ----- -0.290 RESID 19 (Y): ----- -0.114 ----- ----- ----- 0.048 RESID 20 (C): ----- 0.306 ----- ----- ----- -0.556 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 18 Average Difference: 0.044 +/- 0.290 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: 19 Average Difference: 0.013 +/- 0.464 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.375 0.133 RESID 3 (V): HA 3.598 3.598 3.764 -0.166 RESID 3 (V): H 8.089 8.089 8.108 -0.019 RESID 4 (E): HA 4.198 4.198 4.242 -0.044 RESID 4 (E): H 8.271 8.271 8.577 -0.306 RESID 5 (Q): HA 4.050 4.050 4.269 -0.219 RESID 5 (Q): H 8.272 8.272 7.513 0.759 RESID 6 (C): HA 4.916 4.916 4.720 0.196 RESID 6 (C): H 8.273 8.273 8.300 -0.027 RESID 7 (C): HA 4.847 4.847 4.398 0.449 RESID 7 (C): H 8.269 8.269 8.363 -0.094 RESID 8 (T): HA 4.045 4.045 4.303 -0.258 RESID 8 (T): H 8.227 8.227 8.118 0.109 RESID 9 (S): HA 4.756 4.756 4.641 0.115 RESID 9 (S): H 7.392 7.392 7.539 -0.147 RESID 10 (I): HA 4.371 4.371 3.994 0.377 RESID 10 (I): H 7.792 7.792 8.228 -0.436 RESID 11 (C): HA 4.919 4.919 5.033 -0.114 RESID 11 (C): H 9.679 9.679 8.136 1.543 RESID 12 (S): HA 4.579 4.579 4.756 -0.177 RESID 12 (S): H 8.753 8.753 8.624 0.129 RESID 13 (L): HA 3.854 3.854 4.053 -0.199 RESID 13 (L): H 8.629 8.629 8.626 0.003 RESID 14 (Y): HA 4.143 4.143 4.583 -0.440 RESID 14 (Y): H 7.488 7.488 8.243 -0.755 RESID 15 (Q): HA 3.958 3.958 4.449 -0.491 RESID 15 (Q): H 7.560 7.560 7.630 -0.070 RESID 16 (L): HA 4.169 4.169 4.231 -0.062 RESID 16 (L): H 8.151 8.151 8.330 -0.179 RESID 17 (E): HA 4.141 4.141 3.927 0.214 RESID 17 (E): H 8.083 8.083 8.255 -0.172 RESID 18 (N): HA 4.442 4.442 4.519 -0.077 RESID 18 (N): H 7.430 7.430 8.088 -0.658 RESID 19 (Y): HA 4.494 4.494 4.541 -0.047 RESID 19 (Y): H 7.894 7.894 7.878 0.016 RESID 20 (C): HA 4.645 4.645 4.396 0.249 RESID 20 (C): H 7.482 7.482 8.006 -0.524 N HA C CA CB H RESID 3 (V): ----- -0.166 ----- ----- ----- -0.019 RESID 4 (E): ----- -0.044 ----- ----- ----- -0.306 RESID 5 (Q): ----- -0.219 ----- ----- ----- 0.759 RESID 6 (C): ----- 0.196 ----- ----- ----- -0.027 RESID 7 (C): ----- 0.449 ----- ----- ----- -0.094 RESID 8 (T): ----- -0.258 ----- ----- ----- 0.109 RESID 9 (S): ----- 0.115 ----- ----- ----- -0.147 RESID 10 (I): ----- 0.377 ----- ----- ----- -0.436 RESID 11 (C): ----- -0.114 ----- ----- ----- 1.543 RESID 12 (S): ----- -0.177 ----- ----- ----- 0.129 RESID 13 (L): ----- -0.199 ----- ----- ----- 0.003 RESID 14 (Y): ----- -0.440 ----- ----- ----- -0.755 RESID 15 (Q): ----- -0.491 ----- ----- ----- -0.070 RESID 16 (L): ----- -0.062 ----- ----- ----- -0.179 RESID 17 (E): ----- 0.214 ----- ----- ----- -0.172 RESID 18 (N): ----- -0.077 ----- ----- ----- -0.658 RESID 19 (Y): ----- -0.047 ----- ----- ----- 0.016 RESID 20 (C): ----- 0.249 ----- ----- ----- -0.524 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: 0.039 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 19 Average Difference: 0.037 +/- 0.508 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.499 0.009 RESID 3 (V): HA 3.598 3.598 3.668 -0.070 RESID 3 (V): H 8.089 8.089 7.988 0.101 RESID 4 (E): HA 4.198 4.198 4.122 0.076 RESID 4 (E): H 8.271 8.271 8.782 -0.511 RESID 5 (Q): HA 4.050 4.050 4.437 -0.387 RESID 5 (Q): H 8.272 8.272 7.516 0.756 RESID 6 (C): HA 4.916 4.916 4.670 0.246 RESID 6 (C): H 8.273 8.273 8.253 0.020 RESID 7 (C): HA 4.847 4.847 4.381 0.466 RESID 7 (C): H 8.269 8.269 8.202 0.067 RESID 8 (T): HA 4.045 4.045 4.352 -0.307 RESID 8 (T): H 8.227 8.227 8.237 -0.010 RESID 9 (S): HA 4.756 4.756 4.654 0.102 RESID 9 (S): H 7.392 7.392 7.966 -0.574 RESID 10 (I): HA 4.371 4.371 4.061 0.310 RESID 10 (I): H 7.792 7.792 8.246 -0.454 RESID 11 (C): HA 4.919 4.919 4.919 0.000 RESID 11 (C): H 9.679 9.679 8.386 1.293 RESID 12 (S): HA 4.579 4.579 4.682 -0.103 RESID 12 (S): H 8.753 8.753 8.628 0.125 RESID 13 (L): HA 3.854 3.854 4.057 -0.203 RESID 13 (L): H 8.629 8.629 8.660 -0.031 RESID 14 (Y): HA 4.143 4.143 4.532 -0.389 RESID 14 (Y): H 7.488 7.488 8.255 -0.767 RESID 15 (Q): HA 3.958 3.958 4.427 -0.469 RESID 15 (Q): H 7.560 7.560 7.454 0.106 RESID 16 (L): HA 4.169 4.169 4.455 -0.286 RESID 16 (L): H 8.151 8.151 8.066 0.085 RESID 17 (E): HA 4.141 4.141 3.974 0.167 RESID 17 (E): H 8.083 8.083 8.278 -0.195 RESID 18 (N): HA 4.442 4.442 4.532 -0.090 RESID 18 (N): H 7.430 7.430 7.770 -0.340 RESID 19 (Y): HA 4.494 4.494 4.587 -0.093 RESID 19 (Y): H 7.894 7.894 7.822 0.073 RESID 20 (C): HA 4.645 4.645 4.375 0.270 RESID 20 (C): H 7.482 7.482 8.206 -0.724 N HA C CA CB H RESID 3 (V): ----- -0.070 ----- ----- ----- 0.101 RESID 4 (E): ----- 0.076 ----- ----- ----- -0.511 RESID 5 (Q): ----- -0.387 ----- ----- ----- 0.756 RESID 6 (C): ----- 0.246 ----- ----- ----- 0.020 RESID 7 (C): ----- 0.466 ----- ----- ----- 0.067 RESID 8 (T): ----- -0.307 ----- ----- ----- -0.010 RESID 9 (S): ----- 0.102 ----- ----- ----- -0.574 RESID 10 (I): ----- 0.310 ----- ----- ----- -0.454 RESID 11 (C): ----- 0.000 ----- ----- ----- 1.293 RESID 12 (S): ----- -0.103 ----- ----- ----- 0.125 RESID 13 (L): ----- -0.203 ----- ----- ----- -0.031 RESID 14 (Y): ----- -0.389 ----- ----- ----- -0.767 RESID 15 (Q): ----- -0.469 ----- ----- ----- 0.106 RESID 16 (L): ----- -0.286 ----- ----- ----- 0.085 RESID 17 (E): ----- 0.167 ----- ----- ----- -0.195 RESID 18 (N): ----- -0.090 ----- ----- ----- -0.340 RESID 19 (Y): ----- -0.093 ----- ----- ----- 0.073 RESID 20 (C): ----- 0.270 ----- ----- ----- -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: 0.265 ppm Count: 18 Average Difference: 0.042 +/- 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: 0.479 ppm Count: 19 Average Difference: 0.051 +/- 0.489 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.330 0.178 RESID 3 (V): HA 3.598 3.598 3.679 -0.081 RESID 3 (V): H 8.089 8.089 7.911 0.178 RESID 4 (E): HA 4.198 4.198 4.170 0.028 RESID 4 (E): H 8.271 8.271 8.742 -0.471 RESID 5 (Q): HA 4.050 4.050 4.228 -0.178 RESID 5 (Q): H 8.272 8.272 7.630 0.642 RESID 6 (C): HA 4.916 4.916 4.898 0.018 RESID 6 (C): H 8.273 8.273 8.294 -0.021 RESID 7 (C): HA 4.847 4.847 4.319 0.528 RESID 7 (C): H 8.269 8.269 8.234 0.035 RESID 8 (T): HA 4.045 4.045 4.266 -0.221 RESID 8 (T): H 8.227 8.227 8.110 0.117 RESID 9 (S): HA 4.756 4.756 4.630 0.126 RESID 9 (S): H 7.392 7.392 7.663 -0.271 RESID 10 (I): HA 4.371 4.371 4.012 0.359 RESID 10 (I): H 7.792 7.792 8.153 -0.361 RESID 11 (C): HA 4.919 4.919 4.681 0.238 RESID 11 (C): H 9.679 9.679 8.530 1.149 RESID 12 (S): HA 4.579 4.579 4.667 -0.088 RESID 12 (S): H 8.753 8.753 8.792 -0.039 RESID 13 (L): HA 3.854 3.854 4.109 -0.255 RESID 13 (L): H 8.629 8.629 8.517 0.112 RESID 14 (Y): HA 4.143 4.143 4.760 -0.617 RESID 14 (Y): H 7.488 7.488 8.341 -0.853 RESID 15 (Q): HA 3.958 3.958 4.647 -0.689 RESID 15 (Q): H 7.560 7.560 7.346 0.214 RESID 16 (L): HA 4.169 4.169 4.562 -0.393 RESID 16 (L): H 8.151 8.151 7.688 0.463 RESID 17 (E): HA 4.141 4.141 3.915 0.226 RESID 17 (E): H 8.083 8.083 8.317 -0.234 RESID 18 (N): HA 4.442 4.442 4.441 0.001 RESID 18 (N): H 7.430 7.430 8.025 -0.596 RESID 19 (Y): HA 4.494 4.494 4.566 -0.072 RESID 19 (Y): H 7.894 7.894 7.773 0.121 RESID 20 (C): HA 4.645 4.645 4.437 0.208 RESID 20 (C): H 7.482 7.482 8.084 -0.602 N HA C CA CB H RESID 3 (V): ----- -0.081 ----- ----- ----- 0.178 RESID 4 (E): ----- 0.028 ----- ----- ----- -0.471 RESID 5 (Q): ----- -0.178 ----- ----- ----- 0.642 RESID 6 (C): ----- 0.018 ----- ----- ----- -0.021 RESID 7 (C): ----- 0.528 ----- ----- ----- 0.035 RESID 8 (T): ----- -0.221 ----- ----- ----- 0.117 RESID 9 (S): ----- 0.126 ----- ----- ----- -0.271 RESID 10 (I): ----- 0.359 ----- ----- ----- -0.361 RESID 11 (C): ----- 0.238 ----- ----- ----- 1.149 RESID 12 (S): ----- -0.088 ----- ----- ----- -0.039 RESID 13 (L): ----- -0.255 ----- ----- ----- 0.112 RESID 14 (Y): ----- -0.617 ----- ----- ----- -0.853 RESID 15 (Q): ----- -0.689 ----- ----- ----- 0.214 RESID 16 (L): ----- -0.393 ----- ----- ----- 0.463 RESID 17 (E): ----- 0.226 ----- ----- ----- -0.234 RESID 18 (N): ----- 0.001 ----- ----- ----- -0.596 RESID 19 (Y): ----- -0.072 ----- ----- ----- 0.121 RESID 20 (C): ----- 0.208 ----- ----- ----- -0.602 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 18 Average Difference: 0.048 +/- 0.317 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: 0.460 ppm Count: 19 Average Difference: 0.013 +/- 0.473 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.341 0.167 RESID 3 (V): HA 3.598 3.598 3.679 -0.081 RESID 3 (V): H 8.089 8.089 8.122 -0.033 RESID 4 (E): HA 4.198 4.198 4.142 0.056 RESID 4 (E): H 8.271 8.271 8.550 -0.279 RESID 5 (Q): HA 4.050 4.050 4.274 -0.224 RESID 5 (Q): H 8.272 8.272 7.509 0.763 RESID 6 (C): HA 4.916 4.916 4.748 0.168 RESID 6 (C): H 8.273 8.273 8.206 0.067 RESID 7 (C): HA 4.847 4.847 4.363 0.484 RESID 7 (C): H 8.269 8.269 8.315 -0.046 RESID 8 (T): HA 4.045 4.045 4.301 -0.256 RESID 8 (T): H 8.227 8.227 8.480 -0.253 RESID 9 (S): HA 4.756 4.756 4.550 0.206 RESID 9 (S): H 7.392 7.392 7.660 -0.268 RESID 10 (I): HA 4.371 4.371 4.042 0.329 RESID 10 (I): H 7.792 7.792 8.254 -0.462 RESID 11 (C): HA 4.919 4.919 5.057 -0.138 RESID 11 (C): H 9.679 9.679 8.317 1.362 RESID 12 (S): HA 4.579 4.579 4.756 -0.177 RESID 12 (S): H 8.753 8.753 8.641 0.112 RESID 13 (L): HA 3.854 3.854 4.051 -0.197 RESID 13 (L): H 8.629 8.629 8.624 0.005 RESID 14 (Y): HA 4.143 4.143 4.508 -0.365 RESID 14 (Y): H 7.488 7.488 8.191 -0.703 RESID 15 (Q): HA 3.958 3.958 4.466 -0.508 RESID 15 (Q): H 7.560 7.560 7.523 0.037 RESID 16 (L): HA 4.169 4.169 4.520 -0.351 RESID 16 (L): H 8.151 8.151 8.070 0.081 RESID 17 (E): HA 4.141 4.141 3.974 0.167 RESID 17 (E): H 8.083 8.083 8.092 -0.009 RESID 18 (N): HA 4.442 4.442 4.469 -0.027 RESID 18 (N): H 7.430 7.430 7.838 -0.408 RESID 19 (Y): HA 4.494 4.494 4.517 -0.023 RESID 19 (Y): H 7.894 7.894 7.773 0.121 RESID 20 (C): HA 4.645 4.645 4.471 0.174 RESID 20 (C): H 7.482 7.482 8.030 -0.548 N HA C CA CB H RESID 3 (V): ----- -0.081 ----- ----- ----- -0.033 RESID 4 (E): ----- 0.056 ----- ----- ----- -0.279 RESID 5 (Q): ----- -0.224 ----- ----- ----- 0.763 RESID 6 (C): ----- 0.168 ----- ----- ----- 0.067 RESID 7 (C): ----- 0.484 ----- ----- ----- -0.046 RESID 8 (T): ----- -0.256 ----- ----- ----- -0.253 RESID 9 (S): ----- 0.206 ----- ----- ----- -0.268 RESID 10 (I): ----- 0.329 ----- ----- ----- -0.462 RESID 11 (C): ----- -0.138 ----- ----- ----- 1.362 RESID 12 (S): ----- -0.177 ----- ----- ----- 0.112 RESID 13 (L): ----- -0.197 ----- ----- ----- 0.005 RESID 14 (Y): ----- -0.365 ----- ----- ----- -0.703 RESID 15 (Q): ----- -0.508 ----- ----- ----- 0.037 RESID 16 (L): ----- -0.351 ----- ----- ----- 0.081 RESID 17 (E): ----- 0.167 ----- ----- ----- -0.009 RESID 18 (N): ----- -0.027 ----- ----- ----- -0.408 RESID 19 (Y): ----- -0.023 ----- ----- ----- 0.121 RESID 20 (C): ----- 0.174 ----- ----- ----- -0.548 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 18 Average Difference: 0.042 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 19 Average Difference: 0.016 +/- 0.465 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.271 0.237 RESID 3 (V): HA 3.598 3.598 3.646 -0.048 RESID 3 (V): H 8.089 8.089 7.913 0.176 RESID 4 (E): HA 4.198 4.198 4.125 0.073 RESID 4 (E): H 8.271 8.271 8.733 -0.462 RESID 5 (Q): HA 4.050 4.050 4.348 -0.298 RESID 5 (Q): H 8.272 8.272 7.573 0.699 RESID 6 (C): HA 4.916 4.916 4.933 -0.017 RESID 6 (C): H 8.273 8.273 7.899 0.374 RESID 7 (C): HA 4.847 4.847 4.385 0.462 RESID 7 (C): H 8.269 8.269 8.445 -0.176 RESID 8 (T): HA 4.045 4.045 4.201 -0.156 RESID 8 (T): H 8.227 8.227 8.322 -0.095 RESID 9 (S): HA 4.756 4.756 4.579 0.177 RESID 9 (S): H 7.392 7.392 7.621 -0.229 RESID 10 (I): HA 4.371 4.371 3.991 0.380 RESID 10 (I): H 7.792 7.792 8.268 -0.476 RESID 11 (C): HA 4.919 4.919 4.783 0.136 RESID 11 (C): H 9.679 9.679 8.362 1.317 RESID 12 (S): HA 4.579 4.579 4.500 0.079 RESID 12 (S): H 8.753 8.753 8.258 0.495 RESID 13 (L): HA 3.854 3.854 4.066 -0.211 RESID 13 (L): H 8.629 8.629 8.649 -0.020 RESID 14 (Y): HA 4.143 4.143 4.813 -0.670 RESID 14 (Y): H 7.488 7.488 8.352 -0.864 RESID 15 (Q): HA 3.958 3.958 4.445 -0.487 RESID 15 (Q): H 7.560 7.560 7.624 -0.064 RESID 16 (L): HA 4.169 4.169 4.551 -0.382 RESID 16 (L): H 8.151 8.151 7.873 0.278 RESID 17 (E): HA 4.141 4.141 3.946 0.195 RESID 17 (E): H 8.083 8.083 8.530 -0.447 RESID 18 (N): HA 4.442 4.442 4.503 -0.061 RESID 18 (N): H 7.430 7.430 7.695 -0.265 RESID 19 (Y): HA 4.494 4.494 4.583 -0.089 RESID 19 (Y): H 7.894 7.894 7.802 0.092 RESID 20 (C): HA 4.645 4.645 4.359 0.286 RESID 20 (C): H 7.482 7.482 8.128 -0.646 N HA C CA CB H RESID 3 (V): ----- -0.048 ----- ----- ----- 0.176 RESID 4 (E): ----- 0.073 ----- ----- ----- -0.462 RESID 5 (Q): ----- -0.298 ----- ----- ----- 0.699 RESID 6 (C): ----- -0.017 ----- ----- ----- 0.374 RESID 7 (C): ----- 0.462 ----- ----- ----- -0.176 RESID 8 (T): ----- -0.156 ----- ----- ----- -0.095 RESID 9 (S): ----- 0.177 ----- ----- ----- -0.229 RESID 10 (I): ----- 0.380 ----- ----- ----- -0.476 RESID 11 (C): ----- 0.136 ----- ----- ----- 1.317 RESID 12 (S): ----- 0.079 ----- ----- ----- 0.495 RESID 13 (L): ----- -0.211 ----- ----- ----- -0.020 RESID 14 (Y): ----- -0.670 ----- ----- ----- -0.864 RESID 15 (Q): ----- -0.487 ----- ----- ----- -0.064 RESID 16 (L): ----- -0.382 ----- ----- ----- 0.278 RESID 17 (E): ----- 0.195 ----- ----- ----- -0.447 RESID 18 (N): ----- -0.061 ----- ----- ----- -0.265 RESID 19 (Y): ----- -0.089 ----- ----- ----- 0.092 RESID 20 (C): ----- 0.286 ----- ----- ----- -0.646 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 18 Average Difference: 0.035 +/- 0.299 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: 0.500 ppm Count: 19 Average Difference: 0.004 +/- 0.514 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.332 0.176 RESID 3 (V): HA 3.598 3.598 3.766 -0.168 RESID 3 (V): H 8.089 8.089 8.000 0.089 RESID 4 (E): HA 4.198 4.198 4.178 0.020 RESID 4 (E): H 8.271 8.271 8.761 -0.490 RESID 5 (Q): HA 4.050 4.050 4.300 -0.250 RESID 5 (Q): H 8.272 8.272 7.410 0.862 RESID 6 (C): HA 4.916 4.916 4.933 -0.017 RESID 6 (C): H 8.273 8.273 8.221 0.052 RESID 7 (C): HA 4.847 4.847 4.425 0.422 RESID 7 (C): H 8.269 8.269 8.185 0.084 RESID 8 (T): HA 4.045 4.045 4.308 -0.263 RESID 8 (T): H 8.227 8.227 8.371 -0.144 RESID 9 (S): HA 4.756 4.756 4.620 0.136 RESID 9 (S): H 7.392 7.392 7.566 -0.174 RESID 10 (I): HA 4.371 4.371 3.973 0.398 RESID 10 (I): H 7.792 7.792 8.259 -0.467 RESID 11 (C): HA 4.919 4.919 5.046 -0.127 RESID 11 (C): H 9.679 9.679 8.522 1.157 RESID 12 (S): HA 4.579 4.579 4.774 -0.195 RESID 12 (S): H 8.753 8.753 8.560 0.193 RESID 13 (L): HA 3.854 3.854 4.049 -0.195 RESID 13 (L): H 8.629 8.629 8.648 -0.019 RESID 14 (Y): HA 4.143 4.143 4.725 -0.582 RESID 14 (Y): H 7.488 7.488 8.323 -0.835 RESID 15 (Q): HA 3.958 3.958 4.458 -0.500 RESID 15 (Q): H 7.560 7.560 7.654 -0.094 RESID 16 (L): HA 4.169 4.169 4.353 -0.184 RESID 16 (L): H 8.151 8.151 8.223 -0.072 RESID 17 (E): HA 4.141 4.141 3.904 0.237 RESID 17 (E): H 8.083 8.083 8.397 -0.314 RESID 18 (N): HA 4.442 4.442 4.506 -0.064 RESID 18 (N): H 7.430 7.430 7.701 -0.271 RESID 19 (Y): HA 4.494 4.494 4.564 -0.070 RESID 19 (Y): H 7.894 7.894 7.780 0.114 RESID 20 (C): HA 4.645 4.645 4.356 0.289 RESID 20 (C): H 7.482 7.482 8.097 -0.615 N HA C CA CB H RESID 3 (V): ----- -0.168 ----- ----- ----- 0.089 RESID 4 (E): ----- 0.020 ----- ----- ----- -0.490 RESID 5 (Q): ----- -0.250 ----- ----- ----- 0.862 RESID 6 (C): ----- -0.017 ----- ----- ----- 0.052 RESID 7 (C): ----- 0.422 ----- ----- ----- 0.084 RESID 8 (T): ----- -0.263 ----- ----- ----- -0.144 RESID 9 (S): ----- 0.136 ----- ----- ----- -0.174 RESID 10 (I): ----- 0.398 ----- ----- ----- -0.467 RESID 11 (C): ----- -0.127 ----- ----- ----- 1.157 RESID 12 (S): ----- -0.195 ----- ----- ----- 0.193 RESID 13 (L): ----- -0.195 ----- ----- ----- -0.019 RESID 14 (Y): ----- -0.582 ----- ----- ----- -0.835 RESID 15 (Q): ----- -0.500 ----- ----- ----- -0.094 RESID 16 (L): ----- -0.184 ----- ----- ----- -0.072 RESID 17 (E): ----- 0.237 ----- ----- ----- -0.314 RESID 18 (N): ----- -0.064 ----- ----- ----- -0.271 RESID 19 (Y): ----- -0.070 ----- ----- ----- 0.114 RESID 20 (C): ----- 0.289 ----- ----- ----- -0.615 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: 18 Average Difference: 0.062 +/- 0.277 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: 19 Average Difference: 0.040 +/- 0.467 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.200 0.308 RESID 3 (V): HA 3.598 3.598 3.651 -0.053 RESID 3 (V): H 8.089 8.089 7.972 0.117 RESID 4 (E): HA 4.198 4.198 4.084 0.114 RESID 4 (E): H 8.271 8.271 7.948 0.323 RESID 5 (Q): HA 4.050 4.050 4.236 -0.186 RESID 5 (Q): H 8.272 8.272 7.470 0.802 RESID 6 (C): HA 4.916 4.916 4.958 -0.042 RESID 6 (C): H 8.273 8.273 7.911 0.362 RESID 7 (C): HA 4.847 4.847 4.429 0.418 RESID 7 (C): H 8.269 8.269 8.353 -0.084 RESID 8 (T): HA 4.045 4.045 4.178 -0.133 RESID 8 (T): H 8.227 8.227 8.072 0.155 RESID 9 (S): HA 4.756 4.756 4.596 0.160 RESID 9 (S): H 7.392 7.392 7.587 -0.195 RESID 10 (I): HA 4.371 4.371 4.027 0.344 RESID 10 (I): H 7.792 7.792 8.275 -0.483 RESID 11 (C): HA 4.919 4.919 5.035 -0.116 RESID 11 (C): H 9.679 9.679 8.373 1.306 RESID 12 (S): HA 4.579 4.579 4.638 -0.059 RESID 12 (S): H 8.753 8.753 8.085 0.668 RESID 13 (L): HA 3.854 3.854 4.088 -0.234 RESID 13 (L): H 8.629 8.629 8.643 -0.014 RESID 14 (Y): HA 4.143 4.143 4.369 -0.226 RESID 14 (Y): H 7.488 7.488 8.419 -0.931 RESID 15 (Q): HA 3.958 3.958 4.340 -0.382 RESID 15 (Q): H 7.560 7.560 7.370 0.190 RESID 16 (L): HA 4.169 4.169 4.531 -0.362 RESID 16 (L): H 8.151 8.151 8.030 0.121 RESID 17 (E): HA 4.141 4.141 3.921 0.220 RESID 17 (E): H 8.083 8.083 8.577 -0.494 RESID 18 (N): HA 4.442 4.442 4.483 -0.041 RESID 18 (N): H 7.430 7.430 8.455 -1.025 RESID 19 (Y): HA 4.494 4.494 4.559 -0.065 RESID 19 (Y): H 7.894 7.894 8.038 -0.144 RESID 20 (C): HA 4.645 4.645 4.375 0.270 RESID 20 (C): H 7.482 7.482 8.172 -0.690 N HA C CA CB H RESID 3 (V): ----- -0.053 ----- ----- ----- 0.117 RESID 4 (E): ----- 0.114 ----- ----- ----- 0.323 RESID 5 (Q): ----- -0.186 ----- ----- ----- 0.802 RESID 6 (C): ----- -0.042 ----- ----- ----- 0.362 RESID 7 (C): ----- 0.418 ----- ----- ----- -0.084 RESID 8 (T): ----- -0.133 ----- ----- ----- 0.155 RESID 9 (S): ----- 0.160 ----- ----- ----- -0.195 RESID 10 (I): ----- 0.344 ----- ----- ----- -0.483 RESID 11 (C): ----- -0.116 ----- ----- ----- 1.306 RESID 12 (S): ----- -0.059 ----- ----- ----- 0.668 RESID 13 (L): ----- -0.234 ----- ----- ----- -0.014 RESID 14 (Y): ----- -0.226 ----- ----- ----- -0.931 RESID 15 (Q): ----- -0.382 ----- ----- ----- 0.190 RESID 16 (L): ----- -0.362 ----- ----- ----- 0.121 RESID 17 (E): ----- 0.220 ----- ----- ----- -0.494 RESID 18 (N): ----- -0.041 ----- ----- ----- -1.025 RESID 19 (Y): ----- -0.065 ----- ----- ----- -0.144 RESID 20 (C): ----- 0.270 ----- ----- ----- -0.690 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: 0.021 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 19 Average Difference: -0.015 +/- 0.584 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.392 0.116 RESID 3 (V): HA 3.598 3.598 3.815 -0.217 RESID 3 (V): H 8.089 8.089 8.008 0.081 RESID 4 (E): HA 4.198 4.198 4.127 0.071 RESID 4 (E): H 8.271 8.271 8.558 -0.287 RESID 5 (Q): HA 4.050 4.050 4.383 -0.333 RESID 5 (Q): H 8.272 8.272 7.484 0.788 RESID 6 (C): HA 4.916 4.916 4.799 0.117 RESID 6 (C): H 8.273 8.273 8.226 0.047 RESID 7 (C): HA 4.847 4.847 4.362 0.485 RESID 7 (C): H 8.269 8.269 8.339 -0.070 RESID 8 (T): HA 4.045 4.045 4.421 -0.376 RESID 8 (T): H 8.227 8.227 7.791 0.436 RESID 9 (S): HA 4.756 4.756 4.678 0.078 RESID 9 (S): H 7.392 7.392 8.068 -0.676 RESID 10 (I): HA 4.371 4.371 3.953 0.418 RESID 10 (I): H 7.792 7.792 8.148 -0.356 RESID 11 (C): HA 4.919 4.919 4.821 0.098 RESID 11 (C): H 9.679 9.679 8.496 1.183 RESID 12 (S): HA 4.579 4.579 4.757 -0.178 RESID 12 (S): H 8.753 8.753 8.067 0.686 RESID 13 (L): HA 3.854 3.854 4.074 -0.220 RESID 13 (L): H 8.629 8.629 8.685 -0.056 RESID 14 (Y): HA 4.143 4.143 4.497 -0.354 RESID 14 (Y): H 7.488 7.488 8.267 -0.779 RESID 15 (Q): HA 3.958 3.958 4.463 -0.505 RESID 15 (Q): H 7.560 7.560 7.732 -0.172 RESID 16 (L): HA 4.169 4.169 4.424 -0.255 RESID 16 (L): H 8.151 8.151 8.332 -0.181 RESID 17 (E): HA 4.141 4.141 3.979 0.162 RESID 17 (E): H 8.083 8.083 8.212 -0.129 RESID 18 (N): HA 4.442 4.442 4.501 -0.059 RESID 18 (N): H 7.430 7.430 7.832 -0.402 RESID 19 (Y): HA 4.494 4.494 4.576 -0.082 RESID 19 (Y): H 7.894 7.894 7.816 0.078 RESID 20 (C): HA 4.645 4.645 4.488 0.157 RESID 20 (C): H 7.482 7.482 7.970 -0.488 N HA C CA CB H RESID 3 (V): ----- -0.217 ----- ----- ----- 0.081 RESID 4 (E): ----- 0.071 ----- ----- ----- -0.287 RESID 5 (Q): ----- -0.333 ----- ----- ----- 0.788 RESID 6 (C): ----- 0.117 ----- ----- ----- 0.047 RESID 7 (C): ----- 0.485 ----- ----- ----- -0.070 RESID 8 (T): ----- -0.376 ----- ----- ----- 0.436 RESID 9 (S): ----- 0.078 ----- ----- ----- -0.676 RESID 10 (I): ----- 0.418 ----- ----- ----- -0.356 RESID 11 (C): ----- 0.098 ----- ----- ----- 1.183 RESID 12 (S): ----- -0.178 ----- ----- ----- 0.686 RESID 13 (L): ----- -0.220 ----- ----- ----- -0.056 RESID 14 (Y): ----- -0.354 ----- ----- ----- -0.779 RESID 15 (Q): ----- -0.505 ----- ----- ----- -0.172 RESID 16 (L): ----- -0.255 ----- ----- ----- -0.181 RESID 17 (E): ----- 0.162 ----- ----- ----- -0.129 RESID 18 (N): ----- -0.059 ----- ----- ----- -0.402 RESID 19 (Y): ----- -0.082 ----- ----- ----- 0.078 RESID 20 (C): ----- 0.157 ----- ----- ----- -0.488 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 18 Average Difference: 0.055 +/- 0.274 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: 0.485 ppm Count: 19 Average Difference: 0.009 +/- 0.498 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.377 0.131 RESID 3 (V): HA 3.598 3.598 3.688 -0.090 RESID 3 (V): H 8.089 8.089 7.974 0.115 RESID 4 (E): HA 4.198 4.198 4.148 0.050 RESID 4 (E): H 8.271 8.271 8.790 -0.519 RESID 5 (Q): HA 4.050 4.050 4.484 -0.434 RESID 5 (Q): H 8.272 8.272 7.500 0.772 RESID 6 (C): HA 4.916 4.916 4.688 0.228 RESID 6 (C): H 8.273 8.273 8.306 -0.033 RESID 7 (C): HA 4.847 4.847 4.328 0.519 RESID 7 (C): H 8.269 8.269 8.271 -0.002 RESID 8 (T): HA 4.045 4.045 4.364 -0.319 RESID 8 (T): H 8.227 8.227 8.157 0.070 RESID 9 (S): HA 4.756 4.756 4.615 0.141 RESID 9 (S): H 7.392 7.392 8.019 -0.627 RESID 10 (I): HA 4.371 4.371 4.088 0.283 RESID 10 (I): H 7.792 7.792 8.234 -0.442 RESID 11 (C): HA 4.919 4.919 4.938 -0.019 RESID 11 (C): H 9.679 9.679 8.399 1.280 RESID 12 (S): HA 4.579 4.579 4.647 -0.068 RESID 12 (S): H 8.753 8.753 8.656 0.097 RESID 13 (L): HA 3.854 3.854 4.053 -0.199 RESID 13 (L): H 8.629 8.629 8.624 0.005 RESID 14 (Y): HA 4.143 4.143 4.778 -0.635 RESID 14 (Y): H 7.488 7.488 8.255 -0.767 RESID 15 (Q): HA 3.958 3.958 4.459 -0.501 RESID 15 (Q): H 7.560 7.560 7.603 -0.043 RESID 16 (L): HA 4.169 4.169 4.394 -0.225 RESID 16 (L): H 8.151 8.151 8.200 -0.049 RESID 17 (E): HA 4.141 4.141 3.921 0.220 RESID 17 (E): H 8.083 8.083 8.245 -0.162 RESID 18 (N): HA 4.442 4.442 4.519 -0.077 RESID 18 (N): H 7.430 7.430 7.732 -0.302 RESID 19 (Y): HA 4.494 4.494 4.554 -0.060 RESID 19 (Y): H 7.894 7.894 7.869 0.025 RESID 20 (C): HA 4.645 4.645 4.364 0.281 RESID 20 (C): H 7.482 7.482 8.136 -0.654 N HA C CA CB H RESID 3 (V): ----- -0.090 ----- ----- ----- 0.115 RESID 4 (E): ----- 0.050 ----- ----- ----- -0.519 RESID 5 (Q): ----- -0.434 ----- ----- ----- 0.772 RESID 6 (C): ----- 0.228 ----- ----- ----- -0.033 RESID 7 (C): ----- 0.519 ----- ----- ----- -0.002 RESID 8 (T): ----- -0.319 ----- ----- ----- 0.070 RESID 9 (S): ----- 0.141 ----- ----- ----- -0.627 RESID 10 (I): ----- 0.283 ----- ----- ----- -0.442 RESID 11 (C): ----- -0.019 ----- ----- ----- 1.280 RESID 12 (S): ----- -0.068 ----- ----- ----- 0.097 RESID 13 (L): ----- -0.199 ----- ----- ----- 0.005 RESID 14 (Y): ----- -0.635 ----- ----- ----- -0.767 RESID 15 (Q): ----- -0.501 ----- ----- ----- -0.043 RESID 16 (L): ----- -0.225 ----- ----- ----- -0.049 RESID 17 (E): ----- 0.220 ----- ----- ----- -0.162 RESID 18 (N): ----- -0.077 ----- ----- ----- -0.302 RESID 19 (Y): ----- -0.060 ----- ----- ----- 0.025 RESID 20 (C): ----- 0.281 ----- ----- ----- -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: 0.299 ppm Count: 18 Average Difference: 0.050 +/- 0.303 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: 0.474 ppm Count: 19 Average Difference: 0.058 +/- 0.484 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.390 0.118 RESID 3 (V): HA 3.598 3.598 3.574 0.024 RESID 3 (V): H 8.089 8.089 8.043 0.046 RESID 4 (E): HA 4.198 4.198 4.133 0.065 RESID 4 (E): H 8.271 8.271 8.721 -0.450 RESID 5 (Q): HA 4.050 4.050 4.445 -0.395 RESID 5 (Q): H 8.272 8.272 7.702 0.570 RESID 6 (C): HA 4.916 4.916 4.805 0.111 RESID 6 (C): H 8.273 8.273 7.986 0.287 RESID 7 (C): HA 4.847 4.847 4.252 0.595 RESID 7 (C): H 8.269 8.269 8.507 -0.238 RESID 8 (T): HA 4.045 4.045 4.145 -0.100 RESID 8 (T): H 8.227 8.227 8.383 -0.156 RESID 9 (S): HA 4.756 4.756 4.583 0.173 RESID 9 (S): H 7.392 7.392 7.635 -0.243 RESID 10 (I): HA 4.371 4.371 4.054 0.317 RESID 10 (I): H 7.792 7.792 8.265 -0.473 RESID 11 (C): HA 4.919 4.919 4.693 0.226 RESID 11 (C): H 9.679 9.679 8.379 1.300 RESID 12 (S): HA 4.579 4.579 4.663 -0.084 RESID 12 (S): H 8.753 8.753 8.135 0.618 RESID 13 (L): HA 3.854 3.854 4.029 -0.175 RESID 13 (L): H 8.629 8.629 8.712 -0.083 RESID 14 (Y): HA 4.143 4.143 4.720 -0.577 RESID 14 (Y): H 7.488 7.488 8.254 -0.766 RESID 15 (Q): HA 3.958 3.958 4.476 -0.518 RESID 15 (Q): H 7.560 7.560 7.687 -0.127 RESID 16 (L): HA 4.169 4.169 4.364 -0.195 RESID 16 (L): H 8.151 8.151 8.295 -0.144 RESID 17 (E): HA 4.141 4.141 3.904 0.237 RESID 17 (E): H 8.083 8.083 8.341 -0.258 RESID 18 (N): HA 4.442 4.442 4.492 -0.050 RESID 18 (N): H 7.430 7.430 7.760 -0.330 RESID 19 (Y): HA 4.494 4.494 4.527 -0.033 RESID 19 (Y): H 7.894 7.894 7.888 0.006 RESID 20 (C): HA 4.645 4.645 4.412 0.233 RESID 20 (C): H 7.482 7.482 8.108 -0.626 N HA C CA CB H RESID 3 (V): ----- 0.024 ----- ----- ----- 0.046 RESID 4 (E): ----- 0.065 ----- ----- ----- -0.450 RESID 5 (Q): ----- -0.395 ----- ----- ----- 0.570 RESID 6 (C): ----- 0.111 ----- ----- ----- 0.287 RESID 7 (C): ----- 0.595 ----- ----- ----- -0.238 RESID 8 (T): ----- -0.100 ----- ----- ----- -0.156 RESID 9 (S): ----- 0.173 ----- ----- ----- -0.243 RESID 10 (I): ----- 0.317 ----- ----- ----- -0.473 RESID 11 (C): ----- 0.226 ----- ----- ----- 1.300 RESID 12 (S): ----- -0.084 ----- ----- ----- 0.618 RESID 13 (L): ----- -0.175 ----- ----- ----- -0.083 RESID 14 (Y): ----- -0.577 ----- ----- ----- -0.766 RESID 15 (Q): ----- -0.518 ----- ----- ----- -0.127 RESID 16 (L): ----- -0.195 ----- ----- ----- -0.144 RESID 17 (E): ----- 0.237 ----- ----- ----- -0.258 RESID 18 (N): ----- -0.050 ----- ----- ----- -0.330 RESID 19 (Y): ----- -0.033 ----- ----- ----- 0.006 RESID 20 (C): ----- 0.233 ----- ----- ----- -0.626 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: 0.008 +/- 0.298 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: 0.474 ppm Count: 19 Average Difference: 0.050 +/- 0.484 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.450 0.058 RESID 3 (V): HA 3.598 3.598 3.691 -0.093 RESID 3 (V): H 8.089 8.089 8.130 -0.041 RESID 4 (E): HA 4.198 4.198 4.096 0.102 RESID 4 (E): H 8.271 8.271 8.689 -0.418 RESID 5 (Q): HA 4.050 4.050 4.246 -0.196 RESID 5 (Q): H 8.272 8.272 7.378 0.894 RESID 6 (C): HA 4.916 4.916 4.814 0.102 RESID 6 (C): H 8.273 8.273 7.947 0.326 RESID 7 (C): HA 4.847 4.847 4.412 0.435 RESID 7 (C): H 8.269 8.269 8.386 -0.117 RESID 8 (T): HA 4.045 4.045 4.191 -0.146 RESID 8 (T): H 8.227 8.227 8.114 0.113 RESID 9 (S): HA 4.756 4.756 4.566 0.190 RESID 9 (S): H 7.392 7.392 7.680 -0.288 RESID 10 (I): HA 4.371 4.371 4.033 0.338 RESID 10 (I): H 7.792 7.792 8.220 -0.428 RESID 11 (C): HA 4.919 4.919 4.864 0.055 RESID 11 (C): H 9.679 9.679 8.261 1.418 RESID 12 (S): HA 4.579 4.579 4.677 -0.098 RESID 12 (S): H 8.753 8.753 8.617 0.136 RESID 13 (L): HA 3.854 3.854 4.093 -0.239 RESID 13 (L): H 8.629 8.629 8.614 0.015 RESID 14 (Y): HA 4.143 4.143 4.767 -0.624 RESID 14 (Y): H 7.488 7.488 8.336 -0.848 RESID 15 (Q): HA 3.958 3.958 4.657 -0.699 RESID 15 (Q): H 7.560 7.560 7.477 0.083 RESID 16 (L): HA 4.169 4.169 4.357 -0.188 RESID 16 (L): H 8.151 8.151 8.139 0.012 RESID 17 (E): HA 4.141 4.141 3.918 0.223 RESID 17 (E): H 8.083 8.083 8.497 -0.414 RESID 18 (N): HA 4.442 4.442 4.466 -0.024 RESID 18 (N): H 7.430 7.430 7.776 -0.346 RESID 19 (Y): HA 4.494 4.494 4.511 -0.017 RESID 19 (Y): H 7.894 7.894 7.883 0.011 RESID 20 (C): HA 4.645 4.645 4.398 0.247 RESID 20 (C): H 7.482 7.482 8.050 -0.568 N HA C CA CB H RESID 3 (V): ----- -0.093 ----- ----- ----- -0.041 RESID 4 (E): ----- 0.102 ----- ----- ----- -0.418 RESID 5 (Q): ----- -0.196 ----- ----- ----- 0.894 RESID 6 (C): ----- 0.102 ----- ----- ----- 0.326 RESID 7 (C): ----- 0.435 ----- ----- ----- -0.117 RESID 8 (T): ----- -0.146 ----- ----- ----- 0.113 RESID 9 (S): ----- 0.190 ----- ----- ----- -0.288 RESID 10 (I): ----- 0.338 ----- ----- ----- -0.428 RESID 11 (C): ----- 0.055 ----- ----- ----- 1.418 RESID 12 (S): ----- -0.098 ----- ----- ----- 0.136 RESID 13 (L): ----- -0.239 ----- ----- ----- 0.015 RESID 14 (Y): ----- -0.624 ----- ----- ----- -0.848 RESID 15 (Q): ----- -0.699 ----- ----- ----- 0.083 RESID 16 (L): ----- -0.188 ----- ----- ----- 0.012 RESID 17 (E): ----- 0.223 ----- ----- ----- -0.414 RESID 18 (N): ----- -0.024 ----- ----- ----- -0.346 RESID 19 (Y): ----- -0.017 ----- ----- ----- 0.011 RESID 20 (C): ----- 0.247 ----- ----- ----- -0.568 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 18 Average Difference: 0.035 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 19 Average Difference: 0.021 +/- 0.513 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.435 0.073 RESID 3 (V): HA 3.598 3.598 3.578 0.020 RESID 3 (V): H 8.089 8.089 8.052 0.037 RESID 4 (E): HA 4.198 4.198 4.114 0.084 RESID 4 (E): H 8.271 8.271 8.638 -0.367 RESID 5 (Q): HA 4.050 4.050 4.333 -0.283 RESID 5 (Q): H 8.272 8.272 7.384 0.888 RESID 6 (C): HA 4.916 4.916 4.972 -0.056 RESID 6 (C): H 8.273 8.273 8.289 -0.016 RESID 7 (C): HA 4.847 4.847 4.335 0.512 RESID 7 (C): H 8.269 8.269 8.332 -0.063 RESID 8 (T): HA 4.045 4.045 4.382 -0.337 RESID 8 (T): H 8.227 8.227 8.265 -0.038 RESID 9 (S): HA 4.756 4.756 4.699 0.057 RESID 9 (S): H 7.392 7.392 7.798 -0.406 RESID 10 (I): HA 4.371 4.371 3.994 0.377 RESID 10 (I): H 7.792 7.792 8.283 -0.491 RESID 11 (C): HA 4.919 4.919 5.110 -0.191 RESID 11 (C): H 9.679 9.679 8.358 1.321 RESID 12 (S): HA 4.579 4.579 4.704 -0.125 RESID 12 (S): H 8.753 8.753 8.630 0.123 RESID 13 (L): HA 3.854 3.854 4.063 -0.209 RESID 13 (L): H 8.629 8.629 8.634 -0.005 RESID 14 (Y): HA 4.143 4.143 4.542 -0.399 RESID 14 (Y): H 7.488 7.488 8.225 -0.737 RESID 15 (Q): HA 3.958 3.958 4.471 -0.513 RESID 15 (Q): H 7.560 7.560 7.559 0.001 RESID 16 (L): HA 4.169 4.169 4.499 -0.330 RESID 16 (L): H 8.151 8.151 8.056 0.095 RESID 17 (E): HA 4.141 4.141 3.941 0.200 RESID 17 (E): H 8.083 8.083 8.159 -0.076 RESID 18 (N): HA 4.442 4.442 4.484 -0.042 RESID 18 (N): H 7.430 7.430 7.904 -0.474 RESID 19 (Y): HA 4.494 4.494 4.542 -0.048 RESID 19 (Y): H 7.894 7.894 7.800 0.094 RESID 20 (C): HA 4.645 4.645 4.433 0.212 RESID 20 (C): H 7.482 7.482 8.118 -0.636 N HA C CA CB H RESID 3 (V): ----- 0.020 ----- ----- ----- 0.037 RESID 4 (E): ----- 0.084 ----- ----- ----- -0.367 RESID 5 (Q): ----- -0.283 ----- ----- ----- 0.888 RESID 6 (C): ----- -0.056 ----- ----- ----- -0.016 RESID 7 (C): ----- 0.512 ----- ----- ----- -0.063 RESID 8 (T): ----- -0.337 ----- ----- ----- -0.038 RESID 9 (S): ----- 0.057 ----- ----- ----- -0.406 RESID 10 (I): ----- 0.377 ----- ----- ----- -0.491 RESID 11 (C): ----- -0.191 ----- ----- ----- 1.321 RESID 12 (S): ----- -0.125 ----- ----- ----- 0.123 RESID 13 (L): ----- -0.209 ----- ----- ----- -0.005 RESID 14 (Y): ----- -0.399 ----- ----- ----- -0.737 RESID 15 (Q): ----- -0.513 ----- ----- ----- 0.001 RESID 16 (L): ----- -0.330 ----- ----- ----- 0.095 RESID 17 (E): ----- 0.200 ----- ----- ----- -0.076 RESID 18 (N): ----- -0.042 ----- ----- ----- -0.474 RESID 19 (Y): ----- -0.048 ----- ----- ----- 0.094 RESID 20 (C): ----- 0.212 ----- ----- ----- -0.636 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 18 Average Difference: 0.059 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 19 Average Difference: 0.036 +/- 0.487 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.552 -0.044 RESID 3 (V): HA 3.598 3.598 3.609 -0.011 RESID 3 (V): H 8.089 8.089 7.985 0.104 RESID 4 (E): HA 4.198 4.198 4.119 0.079 RESID 4 (E): H 8.271 8.271 7.807 0.464 RESID 5 (Q): HA 4.050 4.050 4.322 -0.272 RESID 5 (Q): H 8.272 8.272 7.640 0.632 RESID 6 (C): HA 4.916 4.916 4.935 -0.019 RESID 6 (C): H 8.273 8.273 8.219 0.054 RESID 7 (C): HA 4.847 4.847 4.362 0.485 RESID 7 (C): H 8.269 8.269 8.131 0.138 RESID 8 (T): HA 4.045 4.045 4.210 -0.165 RESID 8 (T): H 8.227 8.227 8.078 0.149 RESID 9 (S): HA 4.756 4.756 4.617 0.139 RESID 9 (S): H 7.392 7.392 7.551 -0.159 RESID 10 (I): HA 4.371 4.371 4.013 0.358 RESID 10 (I): H 7.792 7.792 8.233 -0.441 RESID 11 (C): HA 4.919 4.919 5.061 -0.142 RESID 11 (C): H 9.679 9.679 8.455 1.224 RESID 12 (S): HA 4.579 4.579 4.744 -0.165 RESID 12 (S): H 8.753 8.753 8.609 0.144 RESID 13 (L): HA 3.854 3.854 4.058 -0.204 RESID 13 (L): H 8.629 8.629 8.654 -0.025 RESID 14 (Y): HA 4.143 4.143 4.550 -0.407 RESID 14 (Y): H 7.488 7.488 8.295 -0.807 RESID 15 (Q): HA 3.958 3.958 4.464 -0.506 RESID 15 (Q): H 7.560 7.560 7.597 -0.037 RESID 16 (L): HA 4.169 4.169 4.513 -0.344 RESID 16 (L): H 8.151 8.151 8.230 -0.079 RESID 17 (E): HA 4.141 4.141 3.935 0.206 RESID 17 (E): H 8.083 8.083 8.497 -0.414 RESID 18 (N): HA 4.442 4.442 4.514 -0.072 RESID 18 (N): H 7.430 7.430 7.674 -0.244 RESID 19 (Y): HA 4.494 4.494 4.556 -0.062 RESID 19 (Y): H 7.894 7.894 7.858 0.036 RESID 20 (C): HA 4.645 4.645 4.396 0.249 RESID 20 (C): H 7.482 7.482 8.098 -0.616 N HA C CA CB H RESID 3 (V): ----- -0.011 ----- ----- ----- 0.104 RESID 4 (E): ----- 0.079 ----- ----- ----- 0.464 RESID 5 (Q): ----- -0.272 ----- ----- ----- 0.632 RESID 6 (C): ----- -0.019 ----- ----- ----- 0.054 RESID 7 (C): ----- 0.485 ----- ----- ----- 0.138 RESID 8 (T): ----- -0.165 ----- ----- ----- 0.149 RESID 9 (S): ----- 0.139 ----- ----- ----- -0.159 RESID 10 (I): ----- 0.358 ----- ----- ----- -0.441 RESID 11 (C): ----- -0.142 ----- ----- ----- 1.224 RESID 12 (S): ----- -0.165 ----- ----- ----- 0.144 RESID 13 (L): ----- -0.204 ----- ----- ----- -0.025 RESID 14 (Y): ----- -0.407 ----- ----- ----- -0.807 RESID 15 (Q): ----- -0.506 ----- ----- ----- -0.037 RESID 16 (L): ----- -0.344 ----- ----- ----- -0.079 RESID 17 (E): ----- 0.206 ----- ----- ----- -0.414 RESID 18 (N): ----- -0.072 ----- ----- ----- -0.244 RESID 19 (Y): ----- -0.062 ----- ----- ----- 0.036 RESID 20 (C): ----- 0.249 ----- ----- ----- -0.616 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: 0.047 +/- 0.265 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: 0.440 ppm Count: 19 Average Difference: -0.004 +/- 0.452 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.509 -0.001 RESID 3 (V): HA 3.598 3.598 3.578 0.020 RESID 3 (V): H 8.089 8.089 8.118 -0.029 RESID 4 (E): HA 4.198 4.198 4.087 0.111 RESID 4 (E): H 8.271 8.271 7.710 0.561 RESID 5 (Q): HA 4.050 4.050 4.257 -0.207 RESID 5 (Q): H 8.272 8.272 7.481 0.791 RESID 6 (C): HA 4.916 4.916 4.714 0.202 RESID 6 (C): H 8.273 8.273 7.978 0.295 RESID 7 (C): HA 4.847 4.847 4.408 0.439 RESID 7 (C): H 8.269 8.269 8.202 0.067 RESID 8 (T): HA 4.045 4.045 4.235 -0.190 RESID 8 (T): H 8.227 8.227 8.198 0.029 RESID 9 (S): HA 4.756 4.756 4.550 0.206 RESID 9 (S): H 7.392 7.392 7.630 -0.238 RESID 10 (I): HA 4.371 4.371 4.060 0.311 RESID 10 (I): H 7.792 7.792 8.163 -0.371 RESID 11 (C): HA 4.919 4.919 5.039 -0.120 RESID 11 (C): H 9.679 9.679 8.250 1.429 RESID 12 (S): HA 4.579 4.579 4.721 -0.142 RESID 12 (S): H 8.753 8.753 8.763 -0.010 RESID 13 (L): HA 3.854 3.854 4.059 -0.205 RESID 13 (L): H 8.629 8.629 8.633 -0.004 RESID 14 (Y): HA 4.143 4.143 4.531 -0.388 RESID 14 (Y): H 7.488 7.488 8.263 -0.775 RESID 15 (Q): HA 3.958 3.958 4.468 -0.510 RESID 15 (Q): H 7.560 7.560 7.576 -0.016 RESID 16 (L): HA 4.169 4.169 4.611 -0.442 RESID 16 (L): H 8.151 8.151 8.079 0.072 RESID 17 (E): HA 4.141 4.141 3.980 0.161 RESID 17 (E): H 8.083 8.083 8.477 -0.394 RESID 18 (N): HA 4.442 4.442 4.501 -0.059 RESID 18 (N): H 7.430 7.430 7.699 -0.269 RESID 19 (Y): HA 4.494 4.494 4.619 -0.125 RESID 19 (Y): H 7.894 7.894 7.814 0.080 RESID 20 (C): HA 4.645 4.645 4.383 0.262 RESID 20 (C): H 7.482 7.482 8.141 -0.659 N HA C CA CB H RESID 3 (V): ----- 0.020 ----- ----- ----- -0.029 RESID 4 (E): ----- 0.111 ----- ----- ----- 0.561 RESID 5 (Q): ----- -0.207 ----- ----- ----- 0.791 RESID 6 (C): ----- 0.202 ----- ----- ----- 0.295 RESID 7 (C): ----- 0.439 ----- ----- ----- 0.067 RESID 8 (T): ----- -0.190 ----- ----- ----- 0.029 RESID 9 (S): ----- 0.206 ----- ----- ----- -0.238 RESID 10 (I): ----- 0.311 ----- ----- ----- -0.371 RESID 11 (C): ----- -0.120 ----- ----- ----- 1.429 RESID 12 (S): ----- -0.142 ----- ----- ----- -0.010 RESID 13 (L): ----- -0.205 ----- ----- ----- -0.004 RESID 14 (Y): ----- -0.388 ----- ----- ----- -0.775 RESID 15 (Q): ----- -0.510 ----- ----- ----- -0.016 RESID 16 (L): ----- -0.442 ----- ----- ----- 0.072 RESID 17 (E): ----- 0.161 ----- ----- ----- -0.394 RESID 18 (N): ----- -0.059 ----- ----- ----- -0.269 RESID 19 (Y): ----- -0.125 ----- ----- ----- 0.080 RESID 20 (C): ----- 0.262 ----- ----- ----- -0.659 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 18 Average Difference: 0.038 +/- 0.270 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: 0.489 ppm Count: 19 Average Difference: -0.029 +/- 0.501 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.486 0.022 RESID 3 (V): HA 3.598 3.598 3.578 0.020 RESID 3 (V): H 8.089 8.089 8.075 0.014 RESID 4 (E): HA 4.198 4.198 4.083 0.115 RESID 4 (E): H 8.271 8.271 7.708 0.563 RESID 5 (Q): HA 4.050 4.050 4.292 -0.242 RESID 5 (Q): H 8.272 8.272 7.517 0.755 RESID 6 (C): HA 4.916 4.916 4.647 0.269 RESID 6 (C): H 8.273 8.273 8.120 0.153 RESID 7 (C): HA 4.847 4.847 4.262 0.585 RESID 7 (C): H 8.269 8.269 8.179 0.090 RESID 8 (T): HA 4.045 4.045 4.292 -0.247 RESID 8 (T): H 8.227 8.227 8.165 0.062 RESID 9 (S): HA 4.756 4.756 4.560 0.196 RESID 9 (S): H 7.392 7.392 7.582 -0.190 RESID 10 (I): HA 4.371 4.371 4.068 0.303 RESID 10 (I): H 7.792 7.792 8.166 -0.374 RESID 11 (C): HA 4.919 4.919 4.928 -0.009 RESID 11 (C): H 9.679 9.679 8.210 1.469 RESID 12 (S): HA 4.579 4.579 4.710 -0.131 RESID 12 (S): H 8.753 8.753 8.571 0.182 RESID 13 (L): HA 3.854 3.854 4.040 -0.186 RESID 13 (L): H 8.629 8.629 8.690 -0.061 RESID 14 (Y): HA 4.143 4.143 4.555 -0.412 RESID 14 (Y): H 7.488 7.488 8.293 -0.805 RESID 15 (Q): HA 3.958 3.958 4.435 -0.477 RESID 15 (Q): H 7.560 7.560 7.607 -0.047 RESID 16 (L): HA 4.169 4.169 4.426 -0.257 RESID 16 (L): H 8.151 8.151 8.182 -0.031 RESID 17 (E): HA 4.141 4.141 3.921 0.220 RESID 17 (E): H 8.083 8.083 8.304 -0.221 RESID 18 (N): HA 4.442 4.442 4.481 -0.039 RESID 18 (N): H 7.430 7.430 7.746 -0.316 RESID 19 (Y): HA 4.494 4.494 4.521 -0.027 RESID 19 (Y): H 7.894 7.894 7.757 0.137 RESID 20 (C): HA 4.645 4.645 4.406 0.239 RESID 20 (C): H 7.482 7.482 8.136 -0.654 N HA C CA CB H RESID 3 (V): ----- 0.020 ----- ----- ----- 0.014 RESID 4 (E): ----- 0.115 ----- ----- ----- 0.563 RESID 5 (Q): ----- -0.242 ----- ----- ----- 0.755 RESID 6 (C): ----- 0.269 ----- ----- ----- 0.153 RESID 7 (C): ----- 0.585 ----- ----- ----- 0.090 RESID 8 (T): ----- -0.247 ----- ----- ----- 0.062 RESID 9 (S): ----- 0.196 ----- ----- ----- -0.190 RESID 10 (I): ----- 0.303 ----- ----- ----- -0.374 RESID 11 (C): ----- -0.009 ----- ----- ----- 1.469 RESID 12 (S): ----- -0.131 ----- ----- ----- 0.182 RESID 13 (L): ----- -0.186 ----- ----- ----- -0.061 RESID 14 (Y): ----- -0.412 ----- ----- ----- -0.805 RESID 15 (Q): ----- -0.477 ----- ----- ----- -0.047 RESID 16 (L): ----- -0.257 ----- ----- ----- -0.031 RESID 17 (E): ----- 0.220 ----- ----- ----- -0.221 RESID 18 (N): ----- -0.039 ----- ----- ----- -0.316 RESID 19 (Y): ----- -0.027 ----- ----- ----- 0.137 RESID 20 (C): ----- 0.239 ----- ----- ----- -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: 0.269 ppm Count: 18 Average Difference: 0.004 +/- 0.277 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: 0.489 ppm Count: 19 Average Difference: -0.039 +/- 0.501 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.086 0.422 RESID 3 (V): HA 3.598 3.598 3.648 -0.050 RESID 3 (V): H 8.089 8.089 8.106 -0.017 RESID 4 (E): HA 4.198 4.198 4.071 0.127 RESID 4 (E): H 8.271 8.271 8.573 -0.302 RESID 5 (Q): HA 4.050 4.050 4.221 -0.171 RESID 5 (Q): H 8.272 8.272 7.564 0.708 RESID 6 (C): HA 4.916 4.916 4.743 0.173 RESID 6 (C): H 8.273 8.273 7.966 0.307 RESID 7 (C): HA 4.847 4.847 4.236 0.611 RESID 7 (C): H 8.269 8.269 8.312 -0.043 RESID 8 (T): HA 4.045 4.045 4.382 -0.337 RESID 8 (T): H 8.227 8.227 8.250 -0.023 RESID 9 (S): HA 4.756 4.756 4.653 0.103 RESID 9 (S): H 7.392 7.392 7.532 -0.140 RESID 10 (I): HA 4.371 4.371 4.004 0.367 RESID 10 (I): H 7.792 7.792 8.180 -0.388 RESID 11 (C): HA 4.919 4.919 4.903 0.016 RESID 11 (C): H 9.679 9.679 8.225 1.454 RESID 12 (S): HA 4.579 4.579 4.699 -0.120 RESID 12 (S): H 8.753 8.753 8.273 0.480 RESID 13 (L): HA 3.854 3.854 4.051 -0.197 RESID 13 (L): H 8.629 8.629 8.673 -0.044 RESID 14 (Y): HA 4.143 4.143 4.416 -0.273 RESID 14 (Y): H 7.488 7.488 8.225 -0.737 RESID 15 (Q): HA 3.958 3.958 4.445 -0.487 RESID 15 (Q): H 7.560 7.560 7.718 -0.158 RESID 16 (L): HA 4.169 4.169 4.415 -0.246 RESID 16 (L): H 8.151 8.151 8.403 -0.252 RESID 17 (E): HA 4.141 4.141 3.924 0.217 RESID 17 (E): H 8.083 8.083 8.312 -0.229 RESID 18 (N): HA 4.442 4.442 4.477 -0.035 RESID 18 (N): H 7.430 7.430 7.727 -0.297 RESID 19 (Y): HA 4.494 4.494 4.652 -0.158 RESID 19 (Y): H 7.894 7.894 7.719 0.175 RESID 20 (C): HA 4.645 4.645 4.346 0.299 RESID 20 (C): H 7.482 7.482 8.088 -0.606 N HA C CA CB H RESID 3 (V): ----- -0.050 ----- ----- ----- -0.017 RESID 4 (E): ----- 0.127 ----- ----- ----- -0.302 RESID 5 (Q): ----- -0.171 ----- ----- ----- 0.708 RESID 6 (C): ----- 0.173 ----- ----- ----- 0.307 RESID 7 (C): ----- 0.611 ----- ----- ----- -0.043 RESID 8 (T): ----- -0.337 ----- ----- ----- -0.023 RESID 9 (S): ----- 0.103 ----- ----- ----- -0.140 RESID 10 (I): ----- 0.367 ----- ----- ----- -0.388 RESID 11 (C): ----- 0.016 ----- ----- ----- 1.454 RESID 12 (S): ----- -0.120 ----- ----- ----- 0.480 RESID 13 (L): ----- -0.197 ----- ----- ----- -0.044 RESID 14 (Y): ----- -0.273 ----- ----- ----- -0.737 RESID 15 (Q): ----- -0.487 ----- ----- ----- -0.158 RESID 16 (L): ----- -0.246 ----- ----- ----- -0.252 RESID 17 (E): ----- 0.217 ----- ----- ----- -0.229 RESID 18 (N): ----- -0.035 ----- ----- ----- -0.297 RESID 19 (Y): ----- -0.158 ----- ----- ----- 0.175 RESID 20 (C): ----- 0.299 ----- ----- ----- -0.606 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 18 Average Difference: 0.009 +/- 0.276 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: 19 Average Difference: -0.016 +/- 0.503 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.198 0.310 RESID 3 (V): HA 3.598 3.598 3.616 -0.018 RESID 3 (V): H 8.089 8.089 7.953 0.136 RESID 4 (E): HA 4.198 4.198 4.089 0.109 RESID 4 (E): H 8.271 8.271 8.565 -0.294 RESID 5 (Q): HA 4.050 4.050 4.314 -0.264 RESID 5 (Q): H 8.272 8.272 7.580 0.692 RESID 6 (C): HA 4.916 4.916 4.950 -0.034 RESID 6 (C): H 8.273 8.273 8.352 -0.079 RESID 7 (C): HA 4.847 4.847 4.395 0.452 RESID 7 (C): H 8.269 8.269 8.143 0.126 RESID 8 (T): HA 4.045 4.045 4.331 -0.286 RESID 8 (T): H 8.227 8.227 7.943 0.284 RESID 9 (S): HA 4.756 4.756 4.635 0.121 RESID 9 (S): H 7.392 7.392 7.508 -0.116 RESID 10 (I): HA 4.371 4.371 4.024 0.347 RESID 10 (I): H 7.792 7.792 8.236 -0.444 RESID 11 (C): HA 4.919 4.919 5.031 -0.112 RESID 11 (C): H 9.679 9.679 8.439 1.240 RESID 12 (S): HA 4.579 4.579 4.724 -0.145 RESID 12 (S): H 8.753 8.753 8.634 0.119 RESID 13 (L): HA 3.854 3.854 4.072 -0.218 RESID 13 (L): H 8.629 8.629 8.639 -0.010 RESID 14 (Y): HA 4.143 4.143 4.575 -0.432 RESID 14 (Y): H 7.488 7.488 8.231 -0.743 RESID 15 (Q): HA 3.958 3.958 4.465 -0.507 RESID 15 (Q): H 7.560 7.560 7.574 -0.014 RESID 16 (L): HA 4.169 4.169 4.382 -0.213 RESID 16 (L): H 8.151 8.151 8.280 -0.129 RESID 17 (E): HA 4.141 4.141 3.933 0.208 RESID 17 (E): H 8.083 8.083 8.253 -0.170 RESID 18 (N): HA 4.442 4.442 4.476 -0.034 RESID 18 (N): H 7.430 7.430 7.899 -0.469 RESID 19 (Y): HA 4.494 4.494 4.537 -0.043 RESID 19 (Y): H 7.894 7.894 7.739 0.155 RESID 20 (C): HA 4.645 4.645 4.365 0.280 RESID 20 (C): H 7.482 7.482 8.106 -0.624 N HA C CA CB H RESID 3 (V): ----- -0.018 ----- ----- ----- 0.136 RESID 4 (E): ----- 0.109 ----- ----- ----- -0.294 RESID 5 (Q): ----- -0.264 ----- ----- ----- 0.692 RESID 6 (C): ----- -0.034 ----- ----- ----- -0.079 RESID 7 (C): ----- 0.452 ----- ----- ----- 0.126 RESID 8 (T): ----- -0.286 ----- ----- ----- 0.284 RESID 9 (S): ----- 0.121 ----- ----- ----- -0.116 RESID 10 (I): ----- 0.347 ----- ----- ----- -0.444 RESID 11 (C): ----- -0.112 ----- ----- ----- 1.240 RESID 12 (S): ----- -0.145 ----- ----- ----- 0.119 RESID 13 (L): ----- -0.218 ----- ----- ----- -0.010 RESID 14 (Y): ----- -0.432 ----- ----- ----- -0.743 RESID 15 (Q): ----- -0.507 ----- ----- ----- -0.014 RESID 16 (L): ----- -0.213 ----- ----- ----- -0.129 RESID 17 (E): ----- 0.208 ----- ----- ----- -0.170 RESID 18 (N): ----- -0.034 ----- ----- ----- -0.469 RESID 19 (Y): ----- -0.043 ----- ----- ----- 0.155 RESID 20 (C): ----- 0.280 ----- ----- ----- -0.624 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 18 Average Difference: 0.044 +/- 0.262 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: 0.446 ppm Count: 19 Average Difference: 0.001 +/- 0.458 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.455 0.053 RESID 3 (V): HA 3.598 3.598 3.611 -0.013 RESID 3 (V): H 8.089 8.089 7.961 0.128 RESID 4 (E): HA 4.198 4.198 4.089 0.109 RESID 4 (E): H 8.271 8.271 7.722 0.549 RESID 5 (Q): HA 4.050 4.050 4.286 -0.236 RESID 5 (Q): H 8.272 8.272 7.575 0.697 RESID 6 (C): HA 4.916 4.916 4.941 -0.025 RESID 6 (C): H 8.273 8.273 7.870 0.403 RESID 7 (C): HA 4.847 4.847 4.458 0.389 RESID 7 (C): H 8.269 8.269 8.171 0.098 RESID 8 (T): HA 4.045 4.045 4.137 -0.092 RESID 8 (T): H 8.227 8.227 7.887 0.340 RESID 9 (S): HA 4.756 4.756 4.519 0.237 RESID 9 (S): H 7.392 7.392 7.676 -0.284 RESID 10 (I): HA 4.371 4.371 4.023 0.348 RESID 10 (I): H 7.792 7.792 8.223 -0.431 RESID 11 (C): HA 4.919 4.919 5.184 -0.265 RESID 11 (C): H 9.679 9.679 8.379 1.300 RESID 12 (S): HA 4.579 4.579 4.727 -0.148 RESID 12 (S): H 8.753 8.753 8.506 0.247 RESID 13 (L): HA 3.854 3.854 4.121 -0.267 RESID 13 (L): H 8.629 8.629 8.564 0.065 RESID 14 (Y): HA 4.143 4.143 4.419 -0.276 RESID 14 (Y): H 7.488 7.488 8.283 -0.795 RESID 15 (Q): HA 3.958 3.958 4.462 -0.504 RESID 15 (Q): H 7.560 7.560 7.488 0.072 RESID 16 (L): HA 4.169 4.169 4.440 -0.271 RESID 16 (L): H 8.151 8.151 7.906 0.245 RESID 17 (E): HA 4.141 4.141 4.129 0.012 RESID 17 (E): H 8.083 8.083 8.188 -0.105 RESID 18 (N): HA 4.442 4.442 4.431 0.011 RESID 18 (N): H 7.430 7.430 8.686 -1.256 RESID 19 (Y): HA 4.494 4.494 4.582 -0.088 RESID 19 (Y): H 7.894 7.894 7.714 0.180 RESID 20 (C): HA 4.645 4.645 4.276 0.369 RESID 20 (C): H 7.482 7.482 8.002 -0.520 N HA C CA CB H RESID 3 (V): ----- -0.013 ----- ----- ----- 0.128 RESID 4 (E): ----- 0.109 ----- ----- ----- 0.549 RESID 5 (Q): ----- -0.236 ----- ----- ----- 0.697 RESID 6 (C): ----- -0.025 ----- ----- ----- 0.403 RESID 7 (C): ----- 0.389 ----- ----- ----- 0.098 RESID 8 (T): ----- -0.092 ----- ----- ----- 0.340 RESID 9 (S): ----- 0.237 ----- ----- ----- -0.284 RESID 10 (I): ----- 0.348 ----- ----- ----- -0.431 RESID 11 (C): ----- -0.265 ----- ----- ----- 1.300 RESID 12 (S): ----- -0.148 ----- ----- ----- 0.247 RESID 13 (L): ----- -0.267 ----- ----- ----- 0.065 RESID 14 (Y): ----- -0.276 ----- ----- ----- -0.795 RESID 15 (Q): ----- -0.504 ----- ----- ----- 0.072 RESID 16 (L): ----- -0.271 ----- ----- ----- 0.245 RESID 17 (E): ----- 0.012 ----- ----- ----- -0.105 RESID 18 (N): ----- 0.011 ----- ----- ----- -1.256 RESID 19 (Y): ----- -0.088 ----- ----- ----- 0.180 RESID 20 (C): ----- 0.369 ----- ----- ----- -0.520 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 18 Average Difference: 0.039 +/- 0.253 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: 0.548 ppm Count: 19 Average Difference: -0.052 +/- 0.560 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.537 -0.029 RESID 3 (V): HA 3.598 3.598 3.535 0.063 RESID 3 (V): H 8.089 8.089 8.045 0.044 RESID 4 (E): HA 4.198 4.198 4.121 0.077 RESID 4 (E): H 8.271 8.271 7.759 0.512 RESID 5 (Q): HA 4.050 4.050 4.235 -0.185 RESID 5 (Q): H 8.272 8.272 7.569 0.703 RESID 6 (C): HA 4.916 4.916 4.822 0.094 RESID 6 (C): H 8.273 8.273 7.978 0.295 RESID 7 (C): HA 4.847 4.847 4.390 0.457 RESID 7 (C): H 8.269 8.269 8.249 0.020 RESID 8 (T): HA 4.045 4.045 4.120 -0.075 RESID 8 (T): H 8.227 8.227 8.085 0.142 RESID 9 (S): HA 4.756 4.756 4.547 0.209 RESID 9 (S): H 7.392 7.392 7.577 -0.185 RESID 10 (I): HA 4.371 4.371 4.057 0.314 RESID 10 (I): H 7.792 7.792 8.185 -0.393 RESID 11 (C): HA 4.919 4.919 4.883 0.036 RESID 11 (C): H 9.679 9.679 8.292 1.387 RESID 12 (S): HA 4.579 4.579 4.657 -0.078 RESID 12 (S): H 8.753 8.753 8.642 0.111 RESID 13 (L): HA 3.854 3.854 4.049 -0.195 RESID 13 (L): H 8.629 8.629 8.654 -0.025 RESID 14 (Y): HA 4.143 4.143 4.770 -0.627 RESID 14 (Y): H 7.488 7.488 8.302 -0.814 RESID 15 (Q): HA 3.958 3.958 4.416 -0.458 RESID 15 (Q): H 7.560 7.560 7.462 0.098 RESID 16 (L): HA 4.169 4.169 4.468 -0.299 RESID 16 (L): H 8.151 8.151 7.757 0.394 RESID 17 (E): HA 4.141 4.141 3.938 0.203 RESID 17 (E): H 8.083 8.083 8.408 -0.325 RESID 18 (N): HA 4.442 4.442 4.683 -0.241 RESID 18 (N): H 7.430 7.430 8.741 -1.311 RESID 19 (Y): HA 4.494 4.494 4.573 -0.079 RESID 19 (Y): H 7.894 7.894 7.773 0.121 RESID 20 (C): HA 4.645 4.645 4.415 0.230 RESID 20 (C): H 7.482 7.482 8.087 -0.605 N HA C CA CB H RESID 3 (V): ----- 0.063 ----- ----- ----- 0.044 RESID 4 (E): ----- 0.077 ----- ----- ----- 0.512 RESID 5 (Q): ----- -0.185 ----- ----- ----- 0.703 RESID 6 (C): ----- 0.094 ----- ----- ----- 0.295 RESID 7 (C): ----- 0.457 ----- ----- ----- 0.020 RESID 8 (T): ----- -0.075 ----- ----- ----- 0.142 RESID 9 (S): ----- 0.209 ----- ----- ----- -0.185 RESID 10 (I): ----- 0.314 ----- ----- ----- -0.393 RESID 11 (C): ----- 0.036 ----- ----- ----- 1.387 RESID 12 (S): ----- -0.078 ----- ----- ----- 0.111 RESID 13 (L): ----- -0.195 ----- ----- ----- -0.025 RESID 14 (Y): ----- -0.627 ----- ----- ----- -0.814 RESID 15 (Q): ----- -0.458 ----- ----- ----- 0.098 RESID 16 (L): ----- -0.299 ----- ----- ----- 0.394 RESID 17 (E): ----- 0.203 ----- ----- ----- -0.325 RESID 18 (N): ----- -0.241 ----- ----- ----- -1.311 RESID 19 (Y): ----- -0.079 ----- ----- ----- 0.121 RESID 20 (C): ----- 0.230 ----- ----- ----- -0.605 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 18 Average Difference: 0.031 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 19 Average Difference: -0.007 +/- 0.579 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 8.026 0.482 RESID 3 (V): HA 3.598 3.598 3.562 0.036 RESID 3 (V): H 8.089 8.089 8.022 0.067 RESID 4 (E): HA 4.198 4.198 4.107 0.091 RESID 4 (E): H 8.271 8.271 7.683 0.588 RESID 5 (Q): HA 4.050 4.050 4.277 -0.227 RESID 5 (Q): H 8.272 8.272 7.452 0.820 RESID 6 (C): HA 4.916 4.916 4.733 0.183 RESID 6 (C): H 8.273 8.273 8.368 -0.095 RESID 7 (C): HA 4.847 4.847 4.387 0.460 RESID 7 (C): H 8.269 8.269 8.230 0.039 RESID 8 (T): HA 4.045 4.045 4.345 -0.300 RESID 8 (T): H 8.227 8.227 8.212 0.015 RESID 9 (S): HA 4.756 4.756 4.611 0.145 RESID 9 (S): H 7.392 7.392 7.532 -0.140 RESID 10 (I): HA 4.371 4.371 4.044 0.327 RESID 10 (I): H 7.792 7.792 8.215 -0.423 RESID 11 (C): HA 4.919 4.919 4.928 -0.009 RESID 11 (C): H 9.679 9.679 8.271 1.408 RESID 12 (S): HA 4.579 4.579 4.717 -0.138 RESID 12 (S): H 8.753 8.753 8.645 0.108 RESID 13 (L): HA 3.854 3.854 4.038 -0.184 RESID 13 (L): H 8.629 8.629 8.681 -0.052 RESID 14 (Y): HA 4.143 4.143 4.627 -0.484 RESID 14 (Y): H 7.488 7.488 8.393 -0.905 RESID 15 (Q): HA 3.958 3.958 4.365 -0.407 RESID 15 (Q): H 7.560 7.560 7.434 0.126 RESID 16 (L): HA 4.169 4.169 4.424 -0.255 RESID 16 (L): H 8.151 8.151 8.053 0.098 RESID 17 (E): HA 4.141 4.141 3.935 0.206 RESID 17 (E): H 8.083 8.083 8.595 -0.512 RESID 18 (N): HA 4.442 4.442 4.453 -0.011 RESID 18 (N): H 7.430 7.430 7.820 -0.390 RESID 19 (Y): HA 4.494 4.494 4.617 -0.123 RESID 19 (Y): H 7.894 7.894 7.852 0.042 RESID 20 (C): HA 4.645 4.645 4.312 0.333 RESID 20 (C): H 7.482 7.482 8.203 -0.721 N HA C CA CB H RESID 3 (V): ----- 0.036 ----- ----- ----- 0.067 RESID 4 (E): ----- 0.091 ----- ----- ----- 0.588 RESID 5 (Q): ----- -0.227 ----- ----- ----- 0.820 RESID 6 (C): ----- 0.183 ----- ----- ----- -0.095 RESID 7 (C): ----- 0.460 ----- ----- ----- 0.039 RESID 8 (T): ----- -0.300 ----- ----- ----- 0.015 RESID 9 (S): ----- 0.145 ----- ----- ----- -0.140 RESID 10 (I): ----- 0.327 ----- ----- ----- -0.423 RESID 11 (C): ----- -0.009 ----- ----- ----- 1.408 RESID 12 (S): ----- -0.138 ----- ----- ----- 0.108 RESID 13 (L): ----- -0.184 ----- ----- ----- -0.052 RESID 14 (Y): ----- -0.484 ----- ----- ----- -0.905 RESID 15 (Q): ----- -0.407 ----- ----- ----- 0.126 RESID 16 (L): ----- -0.255 ----- ----- ----- 0.098 RESID 17 (E): ----- 0.206 ----- ----- ----- -0.512 RESID 18 (N): ----- -0.011 ----- ----- ----- -0.390 RESID 19 (Y): ----- -0.123 ----- ----- ----- 0.042 RESID 20 (C): ----- 0.333 ----- ----- ----- -0.721 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 18 Average Difference: 0.020 +/- 0.266 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: 0.525 ppm Count: 19 Average Difference: -0.029 +/- 0.539 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 7.779 0.729 RESID 3 (V): HA 3.598 3.598 3.659 -0.061 RESID 3 (V): H 8.089 8.089 7.903 0.186 RESID 4 (E): HA 4.198 4.198 4.192 0.006 RESID 4 (E): H 8.271 8.271 8.673 -0.402 RESID 5 (Q): HA 4.050 4.050 4.417 -0.367 RESID 5 (Q): H 8.272 8.272 7.482 0.790 RESID 6 (C): HA 4.916 4.916 4.677 0.239 RESID 6 (C): H 8.273 8.273 8.416 -0.143 RESID 7 (C): HA 4.847 4.847 4.351 0.496 RESID 7 (C): H 8.269 8.269 8.150 0.119 RESID 8 (T): HA 4.045 4.045 4.236 -0.191 RESID 8 (T): H 8.227 8.227 7.915 0.312 RESID 9 (S): HA 4.756 4.756 4.641 0.115 RESID 9 (S): H 7.392 7.392 7.828 -0.436 RESID 10 (I): HA 4.371 4.371 4.058 0.313 RESID 10 (I): H 7.792 7.792 8.186 -0.394 RESID 11 (C): HA 4.919 4.919 5.056 -0.137 RESID 11 (C): H 9.679 9.679 8.323 1.356 RESID 12 (S): HA 4.579 4.579 4.769 -0.190 RESID 12 (S): H 8.753 8.753 8.665 0.088 RESID 13 (L): HA 3.854 3.854 4.063 -0.209 RESID 13 (L): H 8.629 8.629 8.585 0.044 RESID 14 (Y): HA 4.143 4.143 4.620 -0.477 RESID 14 (Y): H 7.488 7.488 8.420 -0.932 RESID 15 (Q): HA 3.958 3.958 4.354 -0.396 RESID 15 (Q): H 7.560 7.560 7.496 0.064 RESID 16 (L): HA 4.169 4.169 4.498 -0.329 RESID 16 (L): H 8.151 8.151 7.995 0.156 RESID 17 (E): HA 4.141 4.141 3.911 0.230 RESID 17 (E): H 8.083 8.083 8.631 -0.548 RESID 18 (N): HA 4.442 4.442 4.433 0.009 RESID 18 (N): H 7.430 7.430 8.664 -1.234 RESID 19 (Y): HA 4.494 4.494 4.633 -0.139 RESID 19 (Y): H 7.894 7.894 7.808 0.086 RESID 20 (C): HA 4.645 4.645 4.320 0.325 RESID 20 (C): H 7.482 7.482 8.141 -0.659 N HA C CA CB H RESID 3 (V): ----- -0.061 ----- ----- ----- 0.186 RESID 4 (E): ----- 0.006 ----- ----- ----- -0.402 RESID 5 (Q): ----- -0.367 ----- ----- ----- 0.790 RESID 6 (C): ----- 0.239 ----- ----- ----- -0.143 RESID 7 (C): ----- 0.496 ----- ----- ----- 0.119 RESID 8 (T): ----- -0.191 ----- ----- ----- 0.312 RESID 9 (S): ----- 0.115 ----- ----- ----- -0.436 RESID 10 (I): ----- 0.313 ----- ----- ----- -0.394 RESID 11 (C): ----- -0.137 ----- ----- ----- 1.356 RESID 12 (S): ----- -0.190 ----- ----- ----- 0.088 RESID 13 (L): ----- -0.209 ----- ----- ----- 0.044 RESID 14 (Y): ----- -0.477 ----- ----- ----- -0.932 RESID 15 (Q): ----- -0.396 ----- ----- ----- 0.064 RESID 16 (L): ----- -0.329 ----- ----- ----- 0.156 RESID 17 (E): ----- 0.230 ----- ----- ----- -0.548 RESID 18 (N): ----- 0.009 ----- ----- ----- -1.234 RESID 19 (Y): ----- -0.139 ----- ----- ----- 0.086 RESID 20 (C): ----- 0.325 ----- ----- ----- -0.659 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 18 Average Difference: 0.042 +/- 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: 0.600 ppm Count: 19 Average Difference: 0.043 +/- 0.615 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (I): H 8.508 8.508 9.200 -0.692 RESID 3 (V): HA 3.598 3.598 3.653 -0.055 RESID 3 (V): H 8.089 8.089 8.042 0.047 RESID 4 (E): HA 4.198 4.198 4.179 0.019 RESID 4 (E): H 8.271 8.271 8.733 -0.462 RESID 5 (Q): HA 4.050 4.050 4.453 -0.403 RESID 5 (Q): H 8.272 8.272 7.662 0.610 RESID 6 (C): HA 4.916 4.916 4.843 0.073 RESID 6 (C): H 8.273 8.273 8.354 -0.081 RESID 7 (C): HA 4.847 4.847 4.337 0.510 RESID 7 (C): H 8.269 8.269 8.206 0.063 RESID 8 (T): HA 4.045 4.045 4.348 -0.303 RESID 8 (T): H 8.227 8.227 8.021 0.206 RESID 9 (S): HA 4.756 4.756 4.671 0.085 RESID 9 (S): H 7.392 7.392 7.915 -0.523 RESID 10 (I): HA 4.371 4.371 4.007 0.364 RESID 10 (I): H 7.792 7.792 8.215 -0.423 RESID 11 (C): HA 4.919 4.919 4.816 0.103 RESID 11 (C): H 9.679 9.679 8.747 0.932 RESID 12 (S): HA 4.579 4.579 4.712 -0.133 RESID 12 (S): H 8.753 8.753 8.131 0.622 RESID 13 (L): HA 3.854 3.854 4.041 -0.187 RESID 13 (L): H 8.629 8.629 8.679 -0.050 RESID 14 (Y): HA 4.143 4.143 4.463 -0.320 RESID 14 (Y): H 7.488 7.488 8.285 -0.797 RESID 15 (Q): HA 3.958 3.958 4.469 -0.511 RESID 15 (Q): H 7.560 7.560 7.737 -0.177 RESID 16 (L): HA 4.169 4.169 4.405 -0.236 RESID 16 (L): H 8.151 8.151 8.446 -0.295 RESID 17 (E): HA 4.141 4.141 3.942 0.199 RESID 17 (E): H 8.083 8.083 8.230 -0.147 RESID 18 (N): HA 4.442 4.442 4.534 -0.092 RESID 18 (N): H 7.430 7.430 7.816 -0.386 RESID 19 (Y): HA 4.494 4.494 4.536 -0.042 RESID 19 (Y): H 7.894 7.894 7.822 0.072 RESID 20 (C): HA 4.645 4.645 4.297 0.348 RESID 20 (C): H 7.482 7.482 7.972 -0.490 N HA C CA CB H RESID 3 (V): ----- -0.055 ----- ----- ----- 0.047 RESID 4 (E): ----- 0.019 ----- ----- ----- -0.462 RESID 5 (Q): ----- -0.403 ----- ----- ----- 0.610 RESID 6 (C): ----- 0.073 ----- ----- ----- -0.081 RESID 7 (C): ----- 0.510 ----- ----- ----- 0.063 RESID 8 (T): ----- -0.303 ----- ----- ----- 0.206 RESID 9 (S): ----- 0.085 ----- ----- ----- -0.523 RESID 10 (I): ----- 0.364 ----- ----- ----- -0.423 RESID 11 (C): ----- 0.103 ----- ----- ----- 0.932 RESID 12 (S): ----- -0.133 ----- ----- ----- 0.622 RESID 13 (L): ----- -0.187 ----- ----- ----- -0.050 RESID 14 (Y): ----- -0.320 ----- ----- ----- -0.797 RESID 15 (Q): ----- -0.511 ----- ----- ----- -0.177 RESID 16 (L): ----- -0.236 ----- ----- ----- -0.295 RESID 17 (E): ----- 0.199 ----- ----- ----- -0.147 RESID 18 (N): ----- -0.092 ----- ----- ----- -0.386 RESID 19 (Y): ----- -0.042 ----- ----- ----- 0.072 RESID 20 (C): ----- 0.348 ----- ----- ----- -0.490 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 18 Average Difference: 0.032 +/- 0.276 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: 0.459 ppm Count: 19 Average Difference: 0.104 +/- 0.459 ppm