For BMRB entry 26055: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 48.279 48.279 45.025 3.255 RESID 2 (G): H 8.688 8.688 8.377 0.311 RESID 3 (L): HA 4.227 4.227 4.168 0.059 RESID 3 (L): CA 57.806 57.806 57.087 0.719 RESID 3 (L): CB 41.755 41.755 41.839 -0.084 RESID 3 (L): H 8.198 8.198 8.245 -0.047 RESID 4 (R): N 119.462 119.462 117.435 2.027 RESID 4 (R): HA 4.025 4.025 4.265 -0.240 RESID 4 (R): CA 58.563 58.563 58.193 0.370 RESID 4 (R): H 8.153 8.153 8.526 -0.373 RESID 5 (S): N 113.592 113.592 115.361 -1.769 RESID 5 (S): HA 4.237 4.237 4.343 -0.106 RESID 5 (S): CA 61.456 61.456 59.333 2.123 RESID 5 (S): H 7.869 7.869 8.206 -0.337 RESID 6 (L): HA 3.970 3.970 3.917 0.053 RESID 6 (L): CA 59.577 59.577 57.803 1.774 RESID 6 (L): CB 41.900 41.900 41.747 0.153 RESID 6 (L): H 8.182 8.182 7.247 0.935 RESID 7 (G): N 108.313 108.313 104.661 3.652 RESID 7 (G): CA 45.823 45.823 46.888 -1.065 RESID 7 (G): H 8.556 8.556 7.882 0.674 RESID 8 (R): N 122.142 122.142 121.764 0.378 RESID 8 (R): HA 3.972 3.972 4.106 -0.134 RESID 8 (R): CA 62.636 62.636 58.386 4.250 RESID 8 (R): H 7.869 7.869 7.451 0.418 RESID 9 (K): N 121.621 121.621 121.002 0.619 RESID 9 (K): HA 4.129 4.129 3.805 0.324 RESID 9 (K): CA 57.860 57.860 59.699 -1.839 RESID 9 (K): CB 27.397 27.397 32.161 -4.764 RESID 9 (K): H 8.449 8.449 8.163 0.286 RESID 10 (I): HA 3.723 3.723 3.976 -0.253 RESID 10 (I): CA 65.554 65.554 62.730 2.824 RESID 10 (I): H 8.222 8.222 7.108 1.114 RESID 11 (L): HA 4.181 4.181 4.072 0.109 RESID 11 (L): CA 57.649 57.649 57.686 -0.037 RESID 11 (L): CB 41.883 41.883 42.020 -0.137 RESID 11 (L): H 8.087 8.087 8.067 0.020 RESID 12 (R): HA 4.036 4.036 4.221 -0.185 RESID 12 (R): CA 59.229 59.229 57.090 2.139 RESID 12 (R): CB 29.444 29.444 30.421 -0.977 RESID 12 (R): H 8.106 8.106 7.906 0.200 RESID 13 (A): N 123.522 123.522 122.321 1.201 RESID 13 (A): HA 4.244 4.244 4.463 -0.219 RESID 13 (A): CA 54.853 54.853 52.907 1.946 RESID 13 (A): H 8.052 8.052 7.478 0.574 RESID 14 (W): N 119.319 119.319 119.889 -0.570 RESID 14 (W): HA 4.062 4.062 4.282 -0.220 RESID 14 (W): CA 59.729 59.729 59.508 0.221 RESID 14 (W): CB 33.995 33.995 29.296 4.699 RESID 14 (W): H 7.772 7.772 8.985 -1.213 RESID 15 (K): HA 3.871 3.871 4.144 -0.273 RESID 15 (K): CA 57.039 57.039 55.125 1.914 RESID 15 (K): H 8.190 8.190 6.549 1.641 RESID 16 (K): HA 4.022 4.022 4.035 -0.013 RESID 16 (K): CA 57.979 57.979 56.403 1.576 RESID 16 (K): H 7.653 7.653 7.316 0.337 RESID 17 (Y): HA 4.528 4.528 3.995 0.533 RESID 17 (Y): CA 57.388 57.388 59.891 -2.503 RESID 17 (Y): H 7.947 7.947 8.207 -0.260 N HA C CA CB H RESID 3 (L): ----- 0.059 ----- 0.719 -0.084 -0.047 RESID 4 (R): 2.027 -0.240 ----- 0.370 ----- -0.373 RESID 5 (S): -1.769 -0.106 ----- 2.123 ----- -0.337 RESID 6 (L): ----- 0.053 ----- 1.774 0.153 0.935 RESID 7 (G): 3.652 ----- ----- -1.065 ----- 0.674 RESID 8 (R): 0.378 -0.134 ----- 4.250 ----- 0.418 RESID 9 (K): 0.619 0.324 ----- -1.839 -4.764 0.286 RESID 10 (I): ----- -0.253 ----- 2.824 ----- 1.114 RESID 11 (L): ----- 0.109 ----- -0.037 -0.137 0.020 RESID 12 (R): ----- -0.185 ----- 2.139 -0.977 0.200 RESID 13 (A): 1.201 -0.219 ----- 1.946 ----- 0.574 RESID 14 (W): -0.570 -0.220 ----- 0.221 4.699 -1.213 RESID 15 (K): ----- -0.273 ----- 1.914 ----- 1.641 RESID 16 (K): ----- -0.013 ----- 1.576 ----- 0.337 RESID 17 (Y): ----- 0.533 ----- -2.503 ----- -0.260 DATA CS_STAT_INFO N RMS: 1.807 ppm Count: 7 Average Difference: -0.791 +/- 1.755 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 16 Average Difference: 0.034 +/- 0.283 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: 2.096 ppm Count: 16 Average Difference: -1.104 +/- 1.840 ppm DATA CS_STAT_INFO CB RMS: 2.762 ppm Count: 6 Average Difference: 0.185 +/- 3.019 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 16 Average Difference: -0.268 +/- 0.671 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 48.279 48.279 44.815 3.464 RESID 2 (G): H 8.688 8.688 7.701 0.987 RESID 3 (L): HA 4.227 4.227 4.394 -0.167 RESID 3 (L): CA 57.806 57.806 56.644 1.162 RESID 3 (L): CB 41.755 41.755 41.528 0.227 RESID 3 (L): H 8.198 8.198 8.458 -0.260 RESID 4 (R): N 119.462 119.462 118.942 0.520 RESID 4 (R): HA 4.025 4.025 4.233 -0.208 RESID 4 (R): CA 58.563 58.563 58.126 0.438 RESID 4 (R): H 8.153 8.153 8.377 -0.224 RESID 5 (S): N 113.592 113.592 116.074 -2.482 RESID 5 (S): HA 4.237 4.237 4.505 -0.268 RESID 5 (S): CA 61.456 61.456 59.737 1.719 RESID 5 (S): H 7.869 7.869 7.770 0.099 RESID 6 (L): HA 3.970 3.970 3.964 0.006 RESID 6 (L): CA 59.577 59.577 58.038 1.539 RESID 6 (L): CB 41.900 41.900 41.385 0.515 RESID 6 (L): H 8.182 8.182 7.204 0.978 RESID 7 (G): N 108.313 108.313 105.447 2.866 RESID 7 (G): CA 45.823 45.823 47.045 -1.222 RESID 7 (G): H 8.556 8.556 8.605 -0.049 RESID 8 (R): N 122.142 122.142 120.140 2.002 RESID 8 (R): HA 3.972 3.972 4.332 -0.360 RESID 8 (R): CA 62.636 62.636 57.349 5.287 RESID 8 (R): H 7.869 7.869 8.269 -0.400 RESID 9 (K): N 121.621 121.621 121.881 -0.260 RESID 9 (K): HA 4.129 4.129 4.188 -0.059 RESID 9 (K): CA 57.860 57.860 59.445 -1.585 RESID 9 (K): CB 27.397 27.397 32.677 -5.280 RESID 9 (K): H 8.449 8.449 8.040 0.409 RESID 10 (I): HA 3.723 3.723 3.751 -0.028 RESID 10 (I): CA 65.554 65.554 62.652 2.902 RESID 10 (I): H 8.222 8.222 8.588 -0.366 RESID 11 (L): HA 4.181 4.181 3.961 0.220 RESID 11 (L): CA 57.649 57.649 57.510 0.139 RESID 11 (L): CB 41.883 41.883 41.759 0.124 RESID 11 (L): H 8.087 8.087 7.468 0.619 RESID 12 (R): HA 4.036 4.036 4.123 -0.087 RESID 12 (R): CA 59.229 59.229 56.337 2.892 RESID 12 (R): CB 29.444 29.444 30.125 -0.681 RESID 12 (R): H 8.106 8.106 7.415 0.691 RESID 13 (A): N 123.522 123.522 123.210 0.312 RESID 13 (A): HA 4.244 4.244 3.399 0.845 RESID 13 (A): CA 54.853 54.853 52.001 2.852 RESID 13 (A): H 8.052 8.052 7.288 0.764 RESID 14 (W): N 119.319 119.319 121.023 -1.704 RESID 14 (W): HA 4.062 4.062 4.365 -0.303 RESID 14 (W): CA 59.729 59.729 58.263 1.466 RESID 14 (W): CB 33.995 33.995 28.882 5.113 RESID 14 (W): H 7.772 7.772 7.147 0.625 RESID 15 (K): HA 3.871 3.871 4.529 -0.658 RESID 15 (K): CA 57.039 57.039 56.027 1.012 RESID 15 (K): H 8.190 8.190 8.152 0.038 RESID 16 (K): HA 4.022 4.022 3.597 0.425 RESID 16 (K): CA 57.979 57.979 56.472 1.507 RESID 16 (K): H 7.653 7.653 7.812 -0.159 RESID 17 (Y): HA 4.528 4.528 4.115 0.413 RESID 17 (Y): CA 57.388 57.388 60.114 -2.725 RESID 17 (Y): H 7.947 7.947 8.231 -0.284 N HA C CA CB H RESID 3 (L): ----- -0.167 ----- 1.162 0.227 -0.260 RESID 4 (R): 0.520 -0.208 ----- 0.438 ----- -0.224 RESID 5 (S): -2.482 -0.268 ----- 1.719 ----- 0.099 RESID 6 (L): ----- 0.006 ----- 1.539 0.515 0.978 RESID 7 (G): 2.866 ----- ----- -1.222 ----- -0.049 RESID 8 (R): 2.002 -0.360 ----- 5.287 ----- -0.400 RESID 9 (K): -0.260 -0.059 ----- -1.585 -5.280 0.409 RESID 10 (I): ----- -0.028 ----- 2.902 ----- -0.366 RESID 11 (L): ----- 0.220 ----- 0.139 0.124 0.619 RESID 12 (R): ----- -0.087 ----- 2.892 -0.681 0.691 RESID 13 (A): 0.312 0.845 ----- 2.852 ----- 0.764 RESID 14 (W): -1.704 -0.303 ----- 1.466 5.113 0.625 RESID 15 (K): ----- -0.658 ----- 1.012 ----- 0.038 RESID 16 (K): ----- 0.425 ----- 1.507 ----- -0.159 RESID 17 (Y): ----- 0.413 ----- -2.725 ----- -0.284 DATA CS_STAT_INFO N RMS: 1.762 ppm Count: 7 Average Difference: -0.179 +/- 1.893 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 16 Average Difference: -0.010 +/- 0.387 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: 2.354 ppm Count: 16 Average Difference: -1.303 +/- 2.024 ppm DATA CS_STAT_INFO CB RMS: 3.023 ppm Count: 6 Average Difference: -0.003 +/- 3.311 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 16 Average Difference: -0.217 +/- 0.497 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 48.279 48.279 45.991 2.288 RESID 2 (G): H 8.688 8.688 7.957 0.731 RESID 3 (L): HA 4.227 4.227 4.170 0.057 RESID 3 (L): CA 57.806 57.806 57.677 0.129 RESID 3 (L): CB 41.755 41.755 41.842 -0.087 RESID 3 (L): H 8.198 8.198 8.219 -0.021 RESID 4 (R): N 119.462 119.462 118.531 0.931 RESID 4 (R): HA 4.025 4.025 4.313 -0.288 RESID 4 (R): CA 58.563 58.563 58.375 0.188 RESID 4 (R): H 8.153 8.153 8.458 -0.305 RESID 5 (S): N 113.592 113.592 114.970 -1.378 RESID 5 (S): HA 4.237 4.237 4.450 -0.213 RESID 5 (S): CA 61.456 61.456 59.592 1.864 RESID 5 (S): H 7.869 7.869 8.191 -0.322 RESID 6 (L): HA 3.970 3.970 4.042 -0.072 RESID 6 (L): CA 59.577 59.577 58.059 1.518 RESID 6 (L): CB 41.900 41.900 41.530 0.370 RESID 6 (L): H 8.182 8.182 7.236 0.946 RESID 7 (G): N 108.313 108.313 105.117 3.196 RESID 7 (G): CA 45.823 45.823 47.271 -1.448 RESID 7 (G): H 8.556 8.556 8.716 -0.160 RESID 8 (R): N 122.142 122.142 120.950 1.192 RESID 8 (R): HA 3.972 3.972 4.249 -0.277 RESID 8 (R): CA 62.636 62.636 57.476 5.160 RESID 8 (R): H 7.869 7.869 8.172 -0.303 RESID 9 (K): N 121.621 121.621 121.347 0.274 RESID 9 (K): HA 4.129 4.129 4.118 0.011 RESID 9 (K): CA 57.860 57.860 59.433 -1.573 RESID 9 (K): CB 27.397 27.397 32.416 -5.019 RESID 9 (K): H 8.449 8.449 7.827 0.622 RESID 10 (I): HA 3.723 3.723 4.124 -0.401 RESID 10 (I): CA 65.554 65.554 63.186 2.368 RESID 10 (I): H 8.222 8.222 8.486 -0.264 RESID 11 (L): HA 4.181 4.181 4.112 0.069 RESID 11 (L): CA 57.649 57.649 57.192 0.457 RESID 11 (L): CB 41.883 41.883 42.287 -0.404 RESID 11 (L): H 8.087 8.087 7.629 0.458 RESID 12 (R): HA 4.036 4.036 4.186 -0.150 RESID 12 (R): CA 59.229 59.229 57.097 2.132 RESID 12 (R): CB 29.444 29.444 30.798 -1.354 RESID 12 (R): H 8.106 8.106 7.535 0.571 RESID 13 (A): N 123.522 123.522 121.586 1.936 RESID 13 (A): HA 4.244 4.244 4.084 0.160 RESID 13 (A): CA 54.853 54.853 52.674 2.179 RESID 13 (A): H 8.052 8.052 7.671 0.381 RESID 14 (W): N 119.319 119.319 120.871 -1.552 RESID 14 (W): HA 4.062 4.062 4.287 -0.225 RESID 14 (W): CA 59.729 59.729 59.119 0.610 RESID 14 (W): CB 33.995 33.995 29.184 4.811 RESID 14 (W): H 7.772 7.772 9.120 -1.348 RESID 15 (K): HA 3.871 3.871 4.138 -0.267 RESID 15 (K): CA 57.039 57.039 55.191 1.848 RESID 15 (K): H 8.190 8.190 6.718 1.472 RESID 16 (K): HA 4.022 4.022 3.833 0.189 RESID 16 (K): CA 57.979 57.979 56.644 1.335 RESID 16 (K): H 7.653 7.653 7.622 0.031 RESID 17 (Y): HA 4.528 4.528 4.114 0.414 RESID 17 (Y): CA 57.388 57.388 60.176 -2.788 RESID 17 (Y): H 7.947 7.947 7.747 0.200 N HA C CA CB H RESID 3 (L): ----- 0.057 ----- 0.129 -0.087 -0.021 RESID 4 (R): 0.931 -0.288 ----- 0.188 ----- -0.305 RESID 5 (S): -1.378 -0.213 ----- 1.864 ----- -0.322 RESID 6 (L): ----- -0.072 ----- 1.518 0.370 0.946 RESID 7 (G): 3.196 ----- ----- -1.448 ----- -0.160 RESID 8 (R): 1.192 -0.277 ----- 5.160 ----- -0.303 RESID 9 (K): 0.274 0.011 ----- -1.573 -5.019 0.622 RESID 10 (I): ----- -0.401 ----- 2.368 ----- -0.264 RESID 11 (L): ----- 0.069 ----- 0.457 -0.404 0.458 RESID 12 (R): ----- -0.150 ----- 2.132 -1.354 0.571 RESID 13 (A): 1.936 0.160 ----- 2.179 ----- 0.381 RESID 14 (W): -1.552 -0.225 ----- 0.610 4.811 -1.348 RESID 15 (K): ----- -0.267 ----- 1.848 ----- 1.472 RESID 16 (K): ----- 0.189 ----- 1.335 ----- 0.031 RESID 17 (Y): ----- 0.414 ----- -2.788 ----- 0.200 DATA CS_STAT_INFO N RMS: 1.717 ppm Count: 7 Average Difference: -0.657 +/- 1.713 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 16 Average Difference: 0.055 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.102 ppm Count: 16 Average Difference: -1.017 +/- 1.901 ppm DATA CS_STAT_INFO CB RMS: 2.900 ppm Count: 6 Average Difference: 0.280 +/- 3.162 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 16 Average Difference: -0.168 +/- 0.656 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 48.279 48.279 44.879 3.401 RESID 2 (G): H 8.688 8.688 7.937 0.751 RESID 3 (L): HA 4.227 4.227 4.258 -0.031 RESID 3 (L): CA 57.806 57.806 56.892 0.913 RESID 3 (L): CB 41.755 41.755 42.118 -0.363 RESID 3 (L): H 8.198 8.198 8.489 -0.291 RESID 4 (R): N 119.462 119.462 119.186 0.276 RESID 4 (R): HA 4.025 4.025 4.275 -0.250 RESID 4 (R): CA 58.563 58.563 58.490 0.073 RESID 4 (R): H 8.153 8.153 8.632 -0.479 RESID 5 (S): N 113.592 113.592 115.765 -2.173 RESID 5 (S): HA 4.237 4.237 4.398 -0.161 RESID 5 (S): CA 61.456 61.456 60.074 1.382 RESID 5 (S): H 7.869 7.869 8.217 -0.348 RESID 6 (L): HA 3.970 3.970 4.053 -0.083 RESID 6 (L): CA 59.577 59.577 58.312 1.264 RESID 6 (L): CB 41.900 41.900 41.674 0.226 RESID 6 (L): H 8.182 8.182 7.578 0.604 RESID 7 (G): N 108.313 108.313 104.210 4.103 RESID 7 (G): CA 45.823 45.823 47.069 -1.246 RESID 7 (G): H 8.556 8.556 8.325 0.231 RESID 8 (R): N 122.142 122.142 120.204 1.938 RESID 8 (R): HA 3.972 3.972 4.339 -0.367 RESID 8 (R): CA 62.636 62.636 57.767 4.869 RESID 8 (R): H 7.869 7.869 7.837 0.032 RESID 9 (K): N 121.621 121.621 121.637 -0.016 RESID 9 (K): HA 4.129 4.129 4.180 -0.051 RESID 9 (K): CA 57.860 57.860 59.466 -1.606 RESID 9 (K): CB 27.397 27.397 32.676 -5.279 RESID 9 (K): H 8.449 8.449 8.038 0.411 RESID 10 (I): HA 3.723 3.723 3.696 0.027 RESID 10 (I): CA 65.554 65.554 62.968 2.587 RESID 10 (I): H 8.222 8.222 8.408 -0.186 RESID 11 (L): HA 4.181 4.181 3.978 0.203 RESID 11 (L): CA 57.649 57.649 57.438 0.211 RESID 11 (L): CB 41.883 41.883 41.706 0.177 RESID 11 (L): H 8.087 8.087 7.578 0.509 RESID 12 (R): HA 4.036 4.036 4.140 -0.104 RESID 12 (R): CA 59.229 59.229 56.114 3.115 RESID 12 (R): CB 29.444 29.444 29.687 -0.243 RESID 12 (R): H 8.106 8.106 7.435 0.671 RESID 13 (A): N 123.522 123.522 122.694 0.828 RESID 13 (A): HA 4.244 4.244 3.538 0.706 RESID 13 (A): CA 54.853 54.853 52.172 2.681 RESID 13 (A): H 8.052 8.052 7.256 0.796 RESID 14 (W): N 119.319 119.319 122.364 -3.045 RESID 14 (W): HA 4.062 4.062 4.343 -0.281 RESID 14 (W): CA 59.729 59.729 58.472 1.256 RESID 14 (W): CB 33.995 33.995 28.715 5.280 RESID 14 (W): H 7.772 7.772 7.333 0.439 RESID 15 (K): HA 3.871 3.871 4.512 -0.641 RESID 15 (K): CA 57.039 57.039 55.884 1.155 RESID 15 (K): H 8.190 8.190 8.226 -0.036 RESID 16 (K): HA 4.022 4.022 3.687 0.335 RESID 16 (K): CA 57.979 57.979 56.351 1.628 RESID 16 (K): H 7.653 7.653 7.833 -0.180 RESID 17 (Y): HA 4.528 4.528 4.486 0.042 RESID 17 (Y): CA 57.388 57.388 58.425 -1.037 RESID 17 (Y): H 7.947 7.947 8.098 -0.151 N HA C CA CB H RESID 3 (L): ----- -0.031 ----- 0.913 -0.363 -0.291 RESID 4 (R): 0.276 -0.250 ----- 0.073 ----- -0.479 RESID 5 (S): -2.173 -0.161 ----- 1.382 ----- -0.348 RESID 6 (L): ----- -0.083 ----- 1.264 0.226 0.604 RESID 7 (G): 4.103 ----- ----- -1.246 ----- 0.231 RESID 8 (R): 1.938 -0.367 ----- 4.869 ----- 0.032 RESID 9 (K): -0.016 -0.051 ----- -1.606 -5.279 0.411 RESID 10 (I): ----- 0.027 ----- 2.587 ----- -0.186 RESID 11 (L): ----- 0.203 ----- 0.211 0.177 0.509 RESID 12 (R): ----- -0.104 ----- 3.115 -0.243 0.671 RESID 13 (A): 0.828 0.706 ----- 2.681 ----- 0.796 RESID 14 (W): -3.045 -0.281 ----- 1.256 5.280 0.439 RESID 15 (K): ----- -0.641 ----- 1.155 ----- -0.036 RESID 16 (K): ----- 0.335 ----- 1.628 ----- -0.180 RESID 17 (Y): ----- 0.042 ----- -1.037 ----- -0.151 DATA CS_STAT_INFO N RMS: 2.247 ppm Count: 7 Average Difference: -0.273 +/- 2.409 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 16 Average Difference: 0.029 +/- 0.337 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: 2.151 ppm Count: 16 Average Difference: -1.290 +/- 1.777 ppm DATA CS_STAT_INFO CB RMS: 3.056 ppm Count: 6 Average Difference: 0.034 +/- 3.347 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 16 Average Difference: -0.173 +/- 0.427 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 48.279 48.279 45.992 2.287 RESID 2 (G): H 8.688 8.688 8.124 0.563 RESID 3 (L): HA 4.227 4.227 4.036 0.191 RESID 3 (L): CA 57.806 57.806 58.251 -0.445 RESID 3 (L): CB 41.755 41.755 41.638 0.117 RESID 3 (L): H 8.198 8.198 8.068 0.130 RESID 4 (R): N 119.462 119.462 116.997 2.465 RESID 4 (R): HA 4.025 4.025 4.300 -0.275 RESID 4 (R): CA 58.563 58.563 58.297 0.266 RESID 4 (R): H 8.153 8.153 8.498 -0.345 RESID 5 (S): N 113.592 113.592 117.015 -3.423 RESID 5 (S): HA 4.237 4.237 4.387 -0.150 RESID 5 (S): CA 61.456 61.456 60.089 1.367 RESID 5 (S): H 7.869 7.869 8.056 -0.187 RESID 6 (L): HA 3.970 3.970 4.034 -0.064 RESID 6 (L): CA 59.577 59.577 58.174 1.403 RESID 6 (L): CB 41.900 41.900 41.771 0.129 RESID 6 (L): H 8.182 8.182 7.917 0.265 RESID 7 (G): N 108.313 108.313 104.364 3.949 RESID 7 (G): CA 45.823 45.823 46.821 -0.998 RESID 7 (G): H 8.556 8.556 8.293 0.263 RESID 8 (R): N 122.142 122.142 119.560 2.582 RESID 8 (R): HA 3.972 3.972 4.399 -0.427 RESID 8 (R): CA 62.636 62.636 57.034 5.602 RESID 8 (R): H 7.869 7.869 7.831 0.038 RESID 9 (K): N 121.621 121.621 122.786 -1.165 RESID 9 (K): HA 4.129 4.129 4.176 -0.047 RESID 9 (K): CA 57.860 57.860 59.450 -1.589 RESID 9 (K): CB 27.397 27.397 32.574 -5.177 RESID 9 (K): H 8.449 8.449 8.207 0.242 RESID 10 (I): HA 3.723 3.723 3.609 0.114 RESID 10 (I): CA 65.554 65.554 62.081 3.473 RESID 10 (I): H 8.222 8.222 7.784 0.438 RESID 11 (L): HA 4.181 4.181 4.013 0.168 RESID 11 (L): CA 57.649 57.649 57.657 -0.008 RESID 11 (L): CB 41.883 41.883 41.303 0.579 RESID 11 (L): H 8.087 8.087 7.593 0.494 RESID 12 (R): HA 4.036 4.036 4.101 -0.065 RESID 12 (R): CA 59.229 59.229 55.984 3.245 RESID 12 (R): CB 29.444 29.444 30.085 -0.641 RESID 12 (R): H 8.106 8.106 7.581 0.525 RESID 13 (A): N 123.522 123.522 122.730 0.792 RESID 13 (A): HA 4.244 4.244 3.411 0.833 RESID 13 (A): CA 54.853 54.853 51.950 2.904 RESID 13 (A): H 8.052 8.052 6.991 1.061 RESID 14 (W): N 119.319 119.319 120.238 -0.919 RESID 14 (W): HA 4.062 4.062 4.327 -0.265 RESID 14 (W): CA 59.729 59.729 58.244 1.485 RESID 14 (W): CB 33.995 33.995 28.726 5.269 RESID 14 (W): H 7.772 7.772 7.300 0.472 RESID 15 (K): HA 3.871 3.871 4.481 -0.610 RESID 15 (K): CA 57.039 57.039 55.869 1.170 RESID 15 (K): H 8.190 8.190 8.149 0.041 RESID 16 (K): HA 4.022 4.022 3.912 0.110 RESID 16 (K): CA 57.979 57.979 56.468 1.511 RESID 16 (K): H 7.653 7.653 8.023 -0.370 RESID 17 (Y): HA 4.528 4.528 4.443 0.085 RESID 17 (Y): CA 57.388 57.388 58.272 -0.884 RESID 17 (Y): H 7.947 7.947 8.077 -0.130 N HA C CA CB H RESID 3 (L): ----- 0.191 ----- -0.445 0.117 0.130 RESID 4 (R): 2.465 -0.275 ----- 0.266 ----- -0.345 RESID 5 (S): -3.423 -0.150 ----- 1.367 ----- -0.187 RESID 6 (L): ----- -0.064 ----- 1.403 0.129 0.265 RESID 7 (G): 3.949 ----- ----- -0.998 ----- 0.263 RESID 8 (R): 2.582 -0.427 ----- 5.602 ----- 0.038 RESID 9 (K): -1.165 -0.047 ----- -1.589 -5.177 0.242 RESID 10 (I): ----- 0.114 ----- 3.473 ----- 0.438 RESID 11 (L): ----- 0.168 ----- -0.008 0.579 0.494 RESID 12 (R): ----- -0.065 ----- 3.245 -0.641 0.525 RESID 13 (A): 0.792 0.833 ----- 2.904 ----- 1.061 RESID 14 (W): -0.919 -0.265 ----- 1.485 5.269 0.472 RESID 15 (K): ----- -0.610 ----- 1.170 ----- 0.041 RESID 16 (K): ----- 0.110 ----- 1.511 ----- -0.370 RESID 17 (Y): ----- 0.085 ----- -0.884 ----- -0.130 DATA CS_STAT_INFO N RMS: 2.475 ppm Count: 7 Average Difference: -0.612 +/- 2.591 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 16 Average Difference: -0.014 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.263 ppm Count: 16 Average Difference: -1.299 +/- 1.913 ppm DATA CS_STAT_INFO CB RMS: 3.037 ppm Count: 6 Average Difference: -0.046 +/- 3.326 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 16 Average Difference: -0.219 +/- 0.378 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 48.279 48.279 43.880 4.399 RESID 2 (G): H 8.688 8.688 8.562 0.126 RESID 3 (L): HA 4.227 4.227 4.085 0.142 RESID 3 (L): CA 57.806 57.806 57.649 0.157 RESID 3 (L): CB 41.755 41.755 41.834 -0.079 RESID 3 (L): H 8.198 8.198 8.371 -0.173 RESID 4 (R): N 119.462 119.462 118.866 0.596 RESID 4 (R): HA 4.025 4.025 4.288 -0.263 RESID 4 (R): CA 58.563 58.563 58.477 0.086 RESID 4 (R): H 8.153 8.153 8.580 -0.427 RESID 5 (S): N 113.592 113.592 116.145 -2.553 RESID 5 (S): HA 4.237 4.237 4.409 -0.172 RESID 5 (S): CA 61.456 61.456 60.102 1.354 RESID 5 (S): H 7.869 7.869 8.181 -0.312 RESID 6 (L): HA 3.970 3.970 4.007 -0.037 RESID 6 (L): CA 59.577 59.577 57.791 1.786 RESID 6 (L): CB 41.900 41.900 41.806 0.094 RESID 6 (L): H 8.182 8.182 7.426 0.756 RESID 7 (G): N 108.313 108.313 105.671 2.642 RESID 7 (G): CA 45.823 45.823 46.953 -1.129 RESID 7 (G): H 8.556 8.556 7.944 0.612 RESID 8 (R): N 122.142 122.142 120.813 1.329 RESID 8 (R): HA 3.972 3.972 4.380 -0.408 RESID 8 (R): CA 62.636 62.636 57.045 5.591 RESID 8 (R): H 7.869 7.869 7.762 0.107 RESID 9 (K): N 121.621 121.621 120.896 0.725 RESID 9 (K): HA 4.129 4.129 4.154 -0.025 RESID 9 (K): CA 57.860 57.860 59.399 -1.539 RESID 9 (K): CB 27.397 27.397 32.419 -5.022 RESID 9 (K): H 8.449 8.449 8.133 0.316 RESID 10 (I): HA 3.723 3.723 3.797 -0.074 RESID 10 (I): CA 65.554 65.554 63.138 2.416 RESID 10 (I): H 8.222 8.222 7.772 0.450 RESID 11 (L): HA 4.181 4.181 3.977 0.204 RESID 11 (L): CA 57.649 57.649 57.014 0.635 RESID 11 (L): CB 41.883 41.883 40.576 1.307 RESID 11 (L): H 8.087 8.087 7.742 0.345 RESID 12 (R): HA 4.036 4.036 4.119 -0.083 RESID 12 (R): CA 59.229 59.229 56.358 2.871 RESID 12 (R): CB 29.444 29.444 30.369 -0.925 RESID 12 (R): H 8.106 8.106 7.469 0.637 RESID 13 (A): N 123.522 123.522 123.414 0.108 RESID 13 (A): HA 4.244 4.244 3.439 0.805 RESID 13 (A): CA 54.853 54.853 51.952 2.901 RESID 13 (A): H 8.052 8.052 7.266 0.786 RESID 14 (W): N 119.319 119.319 122.802 -3.483 RESID 14 (W): HA 4.062 4.062 4.348 -0.286 RESID 14 (W): CA 59.729 59.729 58.809 0.920 RESID 14 (W): CB 33.995 33.995 28.666 5.329 RESID 14 (W): H 7.772 7.772 7.261 0.511 RESID 15 (K): HA 3.871 3.871 4.405 -0.534 RESID 15 (K): CA 57.039 57.039 56.129 0.910 RESID 15 (K): H 8.190 8.190 8.194 -0.004 RESID 16 (K): HA 4.022 4.022 3.728 0.294 RESID 16 (K): CA 57.979 57.979 56.761 1.218 RESID 16 (K): H 7.653 7.653 8.026 -0.373 RESID 17 (Y): HA 4.528 4.528 4.207 0.321 RESID 17 (Y): CA 57.388 57.388 60.275 -2.887 RESID 17 (Y): H 7.947 7.947 8.401 -0.454 N HA C CA CB H RESID 3 (L): ----- 0.142 ----- 0.157 -0.079 -0.173 RESID 4 (R): 0.596 -0.263 ----- 0.086 ----- -0.427 RESID 5 (S): -2.553 -0.172 ----- 1.354 ----- -0.312 RESID 6 (L): ----- -0.037 ----- 1.786 0.094 0.756 RESID 7 (G): 2.642 ----- ----- -1.129 ----- 0.612 RESID 8 (R): 1.329 -0.408 ----- 5.591 ----- 0.107 RESID 9 (K): 0.725 -0.025 ----- -1.539 -5.022 0.316 RESID 10 (I): ----- -0.074 ----- 2.416 ----- 0.450 RESID 11 (L): ----- 0.204 ----- 0.635 1.307 0.345 RESID 12 (R): ----- -0.083 ----- 2.871 -0.925 0.637 RESID 13 (A): 0.108 0.805 ----- 2.901 ----- 0.786 RESID 14 (W): -3.483 -0.286 ----- 0.920 5.329 0.511 RESID 15 (K): ----- -0.534 ----- 0.910 ----- -0.004 RESID 16 (K): ----- 0.294 ----- 1.218 ----- -0.373 RESID 17 (Y): ----- 0.321 ----- -2.887 ----- -0.454 DATA CS_STAT_INFO N RMS: 2.010 ppm Count: 7 Average Difference: 0.091 +/- 2.169 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 16 Average Difference: 0.015 +/- 0.401 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: 2.420 ppm Count: 16 Average Difference: -1.230 +/- 2.152 ppm DATA CS_STAT_INFO CB RMS: 3.061 ppm Count: 6 Average Difference: -0.117 +/- 3.350 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 16 Average Difference: -0.181 +/- 0.433 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 48.279 48.279 45.481 2.798 RESID 2 (G): H 8.688 8.688 7.698 0.990 RESID 3 (L): HA 4.227 4.227 4.207 0.020 RESID 3 (L): CA 57.806 57.806 57.482 0.324 RESID 3 (L): CB 41.755 41.755 41.886 -0.131 RESID 3 (L): H 8.198 8.198 8.231 -0.033 RESID 4 (R): N 119.462 119.462 118.605 0.857 RESID 4 (R): HA 4.025 4.025 4.336 -0.311 RESID 4 (R): CA 58.563 58.563 58.370 0.193 RESID 4 (R): H 8.153 8.153 8.527 -0.374 RESID 5 (S): N 113.592 113.592 115.716 -2.124 RESID 5 (S): HA 4.237 4.237 4.455 -0.218 RESID 5 (S): CA 61.456 61.456 59.708 1.748 RESID 5 (S): H 7.869 7.869 8.225 -0.356 RESID 6 (L): HA 3.970 3.970 4.028 -0.058 RESID 6 (L): CA 59.577 59.577 57.788 1.789 RESID 6 (L): CB 41.900 41.900 41.855 0.045 RESID 6 (L): H 8.182 8.182 7.243 0.939 RESID 7 (G): N 108.313 108.313 104.281 4.032 RESID 7 (G): CA 45.823 45.823 46.687 -0.864 RESID 7 (G): H 8.556 8.556 8.452 0.104 RESID 8 (R): N 122.142 122.142 122.339 -0.197 RESID 8 (R): HA 3.972 3.972 4.210 -0.238 RESID 8 (R): CA 62.636 62.636 58.022 4.614 RESID 8 (R): H 7.869 7.869 7.913 -0.044 RESID 9 (K): N 121.621 121.621 120.735 0.886 RESID 9 (K): HA 4.129 4.129 4.179 -0.050 RESID 9 (K): CA 57.860 57.860 59.216 -1.356 RESID 9 (K): CB 27.397 27.397 32.427 -5.030 RESID 9 (K): H 8.449 8.449 8.250 0.199 RESID 10 (I): HA 3.723 3.723 3.874 -0.151 RESID 10 (I): CA 65.554 65.554 62.612 2.942 RESID 10 (I): H 8.222 8.222 7.480 0.742 RESID 11 (L): HA 4.181 4.181 3.980 0.201 RESID 11 (L): CA 57.649 57.649 57.274 0.375 RESID 11 (L): CB 41.883 41.883 41.191 0.692 RESID 11 (L): H 8.087 8.087 7.559 0.528 RESID 12 (R): HA 4.036 4.036 4.116 -0.080 RESID 12 (R): CA 59.229 59.229 56.212 3.017 RESID 12 (R): CB 29.444 29.444 30.128 -0.684 RESID 12 (R): H 8.106 8.106 7.472 0.634 RESID 13 (A): N 123.522 123.522 123.201 0.321 RESID 13 (A): HA 4.244 4.244 3.468 0.776 RESID 13 (A): CA 54.853 54.853 51.995 2.858 RESID 13 (A): H 8.052 8.052 7.298 0.754 RESID 14 (W): N 119.319 119.319 121.396 -2.077 RESID 14 (W): HA 4.062 4.062 4.340 -0.278 RESID 14 (W): CA 59.729 59.729 58.661 1.068 RESID 14 (W): CB 33.995 33.995 28.771 5.223 RESID 14 (W): H 7.772 7.772 7.268 0.504 RESID 15 (K): HA 3.871 3.871 4.389 -0.518 RESID 15 (K): CA 57.039 57.039 56.424 0.615 RESID 15 (K): H 8.190 8.190 8.031 0.159 RESID 16 (K): HA 4.022 4.022 3.844 0.178 RESID 16 (K): CA 57.979 57.979 56.293 1.686 RESID 16 (K): H 7.653 7.653 8.033 -0.380 RESID 17 (Y): HA 4.528 4.528 4.304 0.224 RESID 17 (Y): CA 57.388 57.388 58.393 -1.005 RESID 17 (Y): H 7.947 7.947 8.308 -0.361 N HA C CA CB H RESID 3 (L): ----- 0.020 ----- 0.324 -0.131 -0.033 RESID 4 (R): 0.857 -0.311 ----- 0.193 ----- -0.374 RESID 5 (S): -2.124 -0.218 ----- 1.748 ----- -0.356 RESID 6 (L): ----- -0.058 ----- 1.789 0.045 0.939 RESID 7 (G): 4.032 ----- ----- -0.864 ----- 0.104 RESID 8 (R): -0.197 -0.238 ----- 4.614 ----- -0.044 RESID 9 (K): 0.886 -0.050 ----- -1.356 -5.030 0.199 RESID 10 (I): ----- -0.151 ----- 2.942 ----- 0.742 RESID 11 (L): ----- 0.201 ----- 0.375 0.692 0.528 RESID 12 (R): ----- -0.080 ----- 3.017 -0.684 0.634 RESID 13 (A): 0.321 0.776 ----- 2.858 ----- 0.754 RESID 14 (W): -2.077 -0.278 ----- 1.068 5.223 0.504 RESID 15 (K): ----- -0.518 ----- 0.615 ----- 0.159 RESID 16 (K): ----- 0.178 ----- 1.686 ----- -0.380 RESID 17 (Y): ----- 0.224 ----- -1.005 ----- -0.361 DATA CS_STAT_INFO N RMS: 1.955 ppm Count: 7 Average Difference: -0.243 +/- 2.095 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 16 Average Difference: 0.038 +/- 0.358 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: 2.085 ppm Count: 16 Average Difference: -1.300 +/- 1.683 ppm DATA CS_STAT_INFO CB RMS: 2.987 ppm Count: 6 Average Difference: -0.019 +/- 3.272 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 16 Average Difference: -0.250 +/- 0.485 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 48.279 48.279 45.584 2.695 RESID 2 (G): H 8.688 8.688 7.928 0.760 RESID 3 (L): HA 4.227 4.227 4.138 0.089 RESID 3 (L): CA 57.806 57.806 58.016 -0.209 RESID 3 (L): CB 41.755 41.755 42.062 -0.307 RESID 3 (L): H 8.198 8.198 8.243 -0.045 RESID 4 (R): N 119.462 119.462 119.072 0.390 RESID 4 (R): HA 4.025 4.025 4.184 -0.159 RESID 4 (R): CA 58.563 58.563 58.968 -0.405 RESID 4 (R): H 8.153 8.153 8.439 -0.286 RESID 5 (S): N 113.592 113.592 114.343 -0.751 RESID 5 (S): HA 4.237 4.237 4.375 -0.138 RESID 5 (S): CA 61.456 61.456 60.478 0.978 RESID 5 (S): H 7.869 7.869 8.235 -0.366 RESID 6 (L): HA 3.970 3.970 3.941 0.029 RESID 6 (L): CA 59.577 59.577 57.923 1.653 RESID 6 (L): CB 41.900 41.900 41.433 0.467 RESID 6 (L): H 8.182 8.182 7.348 0.834 RESID 7 (G): N 108.313 108.313 104.383 3.930 RESID 7 (G): CA 45.823 45.823 46.559 -0.736 RESID 7 (G): H 8.556 8.556 8.556 -0.000 RESID 8 (R): N 122.142 122.142 119.746 2.396 RESID 8 (R): HA 3.972 3.972 4.368 -0.396 RESID 8 (R): CA 62.636 62.636 57.305 5.331 RESID 8 (R): H 7.869 7.869 7.759 0.110 RESID 9 (K): N 121.621 121.621 122.560 -0.939 RESID 9 (K): HA 4.129 4.129 4.150 -0.021 RESID 9 (K): CA 57.860 57.860 59.435 -1.575 RESID 9 (K): CB 27.397 27.397 32.437 -5.040 RESID 9 (K): H 8.449 8.449 8.383 0.066 RESID 10 (I): HA 3.723 3.723 4.122 -0.399 RESID 10 (I): CA 65.554 65.554 61.928 3.626 RESID 10 (I): H 8.222 8.222 7.673 0.549 RESID 11 (L): HA 4.181 4.181 4.085 0.096 RESID 11 (L): CA 57.649 57.649 56.854 0.795 RESID 11 (L): CB 41.883 41.883 41.241 0.642 RESID 11 (L): H 8.087 8.087 7.791 0.296 RESID 12 (R): HA 4.036 4.036 4.254 -0.218 RESID 12 (R): CA 59.229 59.229 56.221 3.008 RESID 12 (R): CB 29.444 29.444 30.295 -0.851 RESID 12 (R): H 8.106 8.106 7.432 0.674 RESID 13 (A): N 123.522 123.522 123.591 -0.069 RESID 13 (A): HA 4.244 4.244 3.129 1.115 RESID 13 (A): CA 54.853 54.853 51.953 2.900 RESID 13 (A): H 8.052 8.052 7.859 0.193 RESID 14 (W): N 119.319 119.319 122.364 -3.045 RESID 14 (W): HA 4.062 4.062 4.291 -0.229 RESID 14 (W): CA 59.729 59.729 58.014 1.715 RESID 14 (W): CB 33.995 33.995 28.791 5.204 RESID 14 (W): H 7.772 7.772 6.763 1.009 RESID 15 (K): HA 3.871 3.871 4.320 -0.449 RESID 15 (K): CA 57.039 57.039 56.252 0.787 RESID 15 (K): H 8.190 8.190 8.179 0.011 RESID 16 (K): HA 4.022 4.022 3.570 0.452 RESID 16 (K): CA 57.979 57.979 56.519 1.460 RESID 16 (K): H 7.653 7.653 7.689 -0.036 RESID 17 (Y): HA 4.528 4.528 4.321 0.207 RESID 17 (Y): CA 57.388 57.388 58.253 -0.865 RESID 17 (Y): H 7.947 7.947 7.788 0.159 N HA C CA CB H RESID 3 (L): ----- 0.089 ----- -0.209 -0.307 -0.045 RESID 4 (R): 0.390 -0.159 ----- -0.405 ----- -0.286 RESID 5 (S): -0.751 -0.138 ----- 0.978 ----- -0.366 RESID 6 (L): ----- 0.029 ----- 1.653 0.467 0.834 RESID 7 (G): 3.930 ----- ----- -0.736 ----- -0.000 RESID 8 (R): 2.396 -0.396 ----- 5.331 ----- 0.110 RESID 9 (K): -0.939 -0.021 ----- -1.575 -5.040 0.066 RESID 10 (I): ----- -0.399 ----- 3.626 ----- 0.549 RESID 11 (L): ----- 0.096 ----- 0.795 0.642 0.296 RESID 12 (R): ----- -0.218 ----- 3.008 -0.851 0.674 RESID 13 (A): -0.069 1.115 ----- 2.900 ----- 0.193 RESID 14 (W): -3.045 -0.229 ----- 1.715 5.204 1.009 RESID 15 (K): ----- -0.449 ----- 0.787 ----- 0.011 RESID 16 (K): ----- 0.452 ----- 1.460 ----- -0.036 RESID 17 (Y): ----- 0.207 ----- -0.865 ----- 0.159 DATA CS_STAT_INFO N RMS: 2.140 ppm Count: 7 Average Difference: -0.273 +/- 2.293 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 16 Average Difference: -0.034 +/- 0.401 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: 2.240 ppm Count: 16 Average Difference: -1.322 +/- 1.867 ppm DATA CS_STAT_INFO CB RMS: 2.998 ppm Count: 6 Average Difference: -0.019 +/- 3.284 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 16 Average Difference: -0.246 +/- 0.406 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 48.279 48.279 44.799 3.480 RESID 2 (G): H 8.688 8.688 8.244 0.444 RESID 3 (L): HA 4.227 4.227 4.253 -0.026 RESID 3 (L): CA 57.806 57.806 57.243 0.563 RESID 3 (L): CB 41.755 41.755 41.557 0.198 RESID 3 (L): H 8.198 8.198 8.566 -0.368 RESID 4 (R): N 119.462 119.462 118.510 0.952 RESID 4 (R): HA 4.025 4.025 4.200 -0.175 RESID 4 (R): CA 58.563 58.563 58.187 0.376 RESID 4 (R): H 8.153 8.153 8.539 -0.386 RESID 5 (S): N 113.592 113.592 115.957 -2.365 RESID 5 (S): HA 4.237 4.237 4.535 -0.298 RESID 5 (S): CA 61.456 61.456 59.661 1.794 RESID 5 (S): H 7.869 7.869 7.617 0.252 RESID 6 (L): HA 3.970 3.970 4.030 -0.060 RESID 6 (L): CA 59.577 59.577 58.671 0.906 RESID 6 (L): CB 41.900 41.900 41.261 0.639 RESID 6 (L): H 8.182 8.182 7.463 0.719 RESID 7 (G): N 108.313 108.313 104.925 3.388 RESID 7 (G): CA 45.823 45.823 47.116 -1.293 RESID 7 (G): H 8.556 8.556 8.654 -0.098 RESID 8 (R): N 122.142 122.142 121.841 0.301 RESID 8 (R): HA 3.972 3.972 4.103 -0.131 RESID 8 (R): CA 62.636 62.636 58.248 4.388 RESID 8 (R): H 7.869 7.869 7.783 0.086 RESID 9 (K): N 121.621 121.621 120.071 1.550 RESID 9 (K): HA 4.129 4.129 4.177 -0.048 RESID 9 (K): CA 57.860 57.860 59.481 -1.621 RESID 9 (K): CB 27.397 27.397 32.487 -5.090 RESID 9 (K): H 8.449 8.449 8.141 0.308 RESID 10 (I): HA 3.723 3.723 3.628 0.095 RESID 10 (I): CA 65.554 65.554 63.292 2.262 RESID 10 (I): H 8.222 8.222 8.189 0.033 RESID 11 (L): HA 4.181 4.181 3.932 0.249 RESID 11 (L): CA 57.649 57.649 57.527 0.122 RESID 11 (L): CB 41.883 41.883 41.554 0.329 RESID 11 (L): H 8.087 8.087 7.341 0.746 RESID 12 (R): HA 4.036 4.036 4.098 -0.062 RESID 12 (R): CA 59.229 59.229 56.250 2.979 RESID 12 (R): CB 29.444 29.444 30.036 -0.592 RESID 12 (R): H 8.106 8.106 7.452 0.654 RESID 13 (A): N 123.522 123.522 122.667 0.855 RESID 13 (A): HA 4.244 4.244 3.449 0.795 RESID 13 (A): CA 54.853 54.853 52.009 2.844 RESID 13 (A): H 8.052 8.052 7.194 0.858 RESID 14 (W): N 119.319 119.319 120.329 -1.010 RESID 14 (W): HA 4.062 4.062 4.373 -0.311 RESID 14 (W): CA 59.729 59.729 58.188 1.541 RESID 14 (W): CB 33.995 33.995 28.852 5.143 RESID 14 (W): H 7.772 7.772 7.229 0.543 RESID 15 (K): HA 3.871 3.871 4.505 -0.634 RESID 15 (K): CA 57.039 57.039 56.270 0.769 RESID 15 (K): H 8.190 8.190 7.988 0.202 RESID 16 (K): HA 4.022 4.022 3.590 0.432 RESID 16 (K): CA 57.979 57.979 56.448 1.531 RESID 16 (K): H 7.653 7.653 7.872 -0.219 RESID 17 (Y): HA 4.528 4.528 4.038 0.490 RESID 17 (Y): CA 57.388 57.388 59.939 -2.551 RESID 17 (Y): H 7.947 7.947 8.100 -0.153 N HA C CA CB H RESID 3 (L): ----- -0.026 ----- 0.563 0.198 -0.368 RESID 4 (R): 0.952 -0.175 ----- 0.376 ----- -0.386 RESID 5 (S): -2.365 -0.298 ----- 1.794 ----- 0.252 RESID 6 (L): ----- -0.060 ----- 0.906 0.639 0.719 RESID 7 (G): 3.388 ----- ----- -1.293 ----- -0.098 RESID 8 (R): 0.301 -0.131 ----- 4.388 ----- 0.086 RESID 9 (K): 1.550 -0.048 ----- -1.621 -5.090 0.308 RESID 10 (I): ----- 0.095 ----- 2.262 ----- 0.033 RESID 11 (L): ----- 0.249 ----- 0.122 0.329 0.746 RESID 12 (R): ----- -0.062 ----- 2.979 -0.592 0.654 RESID 13 (A): 0.855 0.795 ----- 2.844 ----- 0.858 RESID 14 (W): -1.010 -0.311 ----- 1.541 5.143 0.543 RESID 15 (K): ----- -0.634 ----- 0.769 ----- 0.202 RESID 16 (K): ----- 0.432 ----- 1.531 ----- -0.219 RESID 17 (Y): ----- 0.490 ----- -2.551 ----- -0.153 DATA CS_STAT_INFO N RMS: 1.782 ppm Count: 7 Average Difference: -0.524 +/- 1.839 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 16 Average Difference: -0.052 +/- 0.375 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: 2.152 ppm Count: 16 Average Difference: -1.131 +/- 1.891 ppm DATA CS_STAT_INFO CB RMS: 2.980 ppm Count: 6 Average Difference: -0.105 +/- 3.262 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 16 Average Difference: -0.226 +/- 0.407 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 48.279 48.279 44.849 3.430 RESID 2 (G): H 8.688 8.688 7.839 0.849 RESID 3 (L): HA 4.227 4.227 4.199 0.028 RESID 3 (L): CA 57.806 57.806 57.516 0.290 RESID 3 (L): CB 41.755 41.755 42.080 -0.325 RESID 3 (L): H 8.198 8.198 8.584 -0.386 RESID 4 (R): N 119.462 119.462 119.023 0.439 RESID 4 (R): HA 4.025 4.025 4.316 -0.291 RESID 4 (R): CA 58.563 58.563 58.531 0.032 RESID 4 (R): H 8.153 8.153 8.615 -0.462 RESID 5 (S): N 113.592 113.592 115.936 -2.344 RESID 5 (S): HA 4.237 4.237 4.349 -0.112 RESID 5 (S): CA 61.456 61.456 59.831 1.625 RESID 5 (S): H 7.869 7.869 8.294 -0.425 RESID 6 (L): HA 3.970 3.970 4.089 -0.119 RESID 6 (L): CA 59.577 59.577 57.887 1.690 RESID 6 (L): CB 41.900 41.900 41.526 0.374 RESID 6 (L): H 8.182 8.182 7.348 0.834 RESID 7 (G): N 108.313 108.313 104.707 3.606 RESID 7 (G): CA 45.823 45.823 46.974 -1.151 RESID 7 (G): H 8.556 8.556 8.114 0.442 RESID 8 (R): N 122.142 122.142 119.954 2.188 RESID 8 (R): HA 3.972 3.972 4.354 -0.382 RESID 8 (R): CA 62.636 62.636 57.598 5.038 RESID 8 (R): H 7.869 7.869 8.205 -0.336 RESID 9 (K): N 121.621 121.621 121.780 -0.159 RESID 9 (K): HA 4.129 4.129 4.198 -0.069 RESID 9 (K): CA 57.860 57.860 59.571 -1.711 RESID 9 (K): CB 27.397 27.397 32.667 -5.270 RESID 9 (K): H 8.449 8.449 7.839 0.610 RESID 10 (I): HA 3.723 3.723 3.519 0.204 RESID 10 (I): CA 65.554 65.554 63.714 1.840 RESID 10 (I): H 8.222 8.222 8.445 -0.223 RESID 11 (L): HA 4.181 4.181 3.976 0.205 RESID 11 (L): CA 57.649 57.649 57.778 -0.129 RESID 11 (L): CB 41.883 41.883 41.209 0.673 RESID 11 (L): H 8.087 8.087 7.649 0.438 RESID 12 (R): HA 4.036 4.036 4.120 -0.084 RESID 12 (R): CA 59.229 59.229 56.166 3.063 RESID 12 (R): CB 29.444 29.444 30.131 -0.687 RESID 12 (R): H 8.106 8.106 7.613 0.493 RESID 13 (A): N 123.522 123.522 122.177 1.345 RESID 13 (A): HA 4.244 4.244 3.561 0.683 RESID 13 (A): CA 54.853 54.853 52.268 2.585 RESID 13 (A): H 8.052 8.052 7.191 0.861 RESID 14 (W): N 119.319 119.319 123.755 -4.436 RESID 14 (W): HA 4.062 4.062 4.434 -0.372 RESID 14 (W): CA 59.729 59.729 57.694 2.035 RESID 14 (W): CB 33.995 33.995 29.160 4.835 RESID 14 (W): H 7.772 7.772 7.424 0.348 RESID 15 (K): HA 3.871 3.871 4.505 -0.634 RESID 15 (K): CA 57.039 57.039 55.494 1.545 RESID 15 (K): H 8.190 8.190 8.469 -0.279 RESID 16 (K): HA 4.022 4.022 3.659 0.363 RESID 16 (K): CA 57.979 57.979 56.159 1.820 RESID 16 (K): H 7.653 7.653 8.163 -0.510 RESID 17 (Y): HA 4.528 4.528 4.432 0.096 RESID 17 (Y): CA 57.388 57.388 58.186 -0.798 RESID 17 (Y): H 7.947 7.947 8.347 -0.400 N HA C CA CB H RESID 3 (L): ----- 0.028 ----- 0.290 -0.325 -0.386 RESID 4 (R): 0.439 -0.291 ----- 0.032 ----- -0.462 RESID 5 (S): -2.344 -0.112 ----- 1.625 ----- -0.425 RESID 6 (L): ----- -0.119 ----- 1.690 0.374 0.834 RESID 7 (G): 3.606 ----- ----- -1.151 ----- 0.442 RESID 8 (R): 2.188 -0.382 ----- 5.038 ----- -0.336 RESID 9 (K): -0.159 -0.069 ----- -1.711 -5.270 0.610 RESID 10 (I): ----- 0.204 ----- 1.840 ----- -0.223 RESID 11 (L): ----- 0.205 ----- -0.129 0.673 0.438 RESID 12 (R): ----- -0.084 ----- 3.063 -0.687 0.493 RESID 13 (A): 1.345 0.683 ----- 2.585 ----- 0.861 RESID 14 (W): -4.436 -0.372 ----- 2.035 4.835 0.348 RESID 15 (K): ----- -0.634 ----- 1.545 ----- -0.279 RESID 16 (K): ----- 0.363 ----- 1.820 ----- -0.510 RESID 17 (Y): ----- 0.096 ----- -0.798 ----- -0.400 DATA CS_STAT_INFO N RMS: 2.535 ppm Count: 7 Average Difference: -0.091 +/- 2.737 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 16 Average Difference: 0.002 +/- 0.344 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: 2.193 ppm Count: 16 Average Difference: -1.325 +/- 1.804 ppm DATA CS_STAT_INFO CB RMS: 2.953 ppm Count: 6 Average Difference: 0.067 +/- 3.234 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 16 Average Difference: -0.116 +/- 0.534 ppm