For BMRB entry 18722: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.870 121.870 123.175 -1.305 RESID 2 (V): HA 4.283 4.283 4.280 0.003 RESID 2 (V): CA 61.860 61.860 62.267 -0.408 RESID 2 (V): CB 33.351 33.351 32.407 0.944 RESID 2 (V): H 7.814 7.814 7.633 0.181 RESID 3 (C): N 126.480 126.480 127.607 -1.127 RESID 3 (C): HA 5.454 5.454 5.337 0.117 RESID 3 (C): CA 55.354 55.354 57.892 -2.538 RESID 3 (C): CB 47.049 47.049 27.604 19.445 RESID 3 (C): H 9.114 9.114 9.031 0.083 RESID 4 (R): N 123.800 123.800 124.159 -0.359 RESID 4 (R): HA 4.691 4.691 4.851 -0.160 RESID 4 (R): CA 55.050 55.050 54.538 0.512 RESID 4 (R): CB 32.296 32.296 32.034 0.262 RESID 4 (R): H 8.733 8.733 9.116 -0.383 RESID 5 (C): N 124.240 124.240 121.970 2.270 RESID 5 (C): HA 5.566 5.566 5.280 0.286 RESID 5 (C): CA 55.556 55.556 57.947 -2.391 RESID 5 (C): CB 48.567 48.567 28.543 20.024 RESID 5 (C): H 9.180 9.180 8.850 0.330 RESID 6 (V): N 123.340 123.340 126.482 -3.142 RESID 6 (V): HA 4.324 4.324 4.358 -0.034 RESID 6 (V): CA 61.810 61.810 61.230 0.580 RESID 6 (V): CB 34.339 34.339 32.845 1.494 RESID 6 (V): H 8.703 8.703 9.184 -0.481 RESID 7 (C): N 127.520 127.520 127.409 0.111 RESID 7 (C): HA 5.597 5.597 5.440 0.157 RESID 7 (C): CA 55.286 55.286 57.834 -2.548 RESID 7 (C): CB 48.201 48.201 28.174 20.027 RESID 7 (C): H 9.150 9.150 9.008 0.142 RESID 8 (R): N 123.350 123.350 123.601 -0.251 RESID 8 (R): HA 4.523 4.523 4.611 -0.088 RESID 8 (R): CA 55.508 55.508 55.411 0.097 RESID 8 (R): CB 32.715 32.715 32.549 0.166 RESID 8 (R): H 8.696 8.696 9.209 -0.513 RESID 9 (R): HA 3.920 3.920 4.029 -0.109 RESID 9 (R): CA 56.983 56.983 56.258 0.725 RESID 9 (R): CB 28.096 28.096 28.371 -0.275 RESID 9 (R): H 9.600 9.600 9.179 0.421 RESID 10 (G): N 104.380 104.380 103.270 1.110 RESID 10 (G): CA 45.257 45.257 44.941 0.316 RESID 10 (G): H 8.693 8.693 8.189 0.504 RESID 11 (V): N 121.870 121.870 122.609 -0.739 RESID 11 (V): HA 4.283 4.283 4.262 0.021 RESID 11 (V): CA 61.860 61.860 61.448 0.412 RESID 11 (V): CB 33.351 33.351 32.254 1.097 RESID 11 (V): H 7.814 7.814 7.766 0.048 RESID 12 (C): N 126.480 126.480 127.503 -1.023 RESID 12 (C): HA 5.454 5.454 5.191 0.263 RESID 12 (C): CA 55.354 55.354 57.940 -2.586 RESID 12 (C): CB 47.049 47.049 28.363 18.686 RESID 12 (C): H 9.114 9.114 9.010 0.104 RESID 13 (R): N 123.800 123.800 124.676 -0.876 RESID 13 (R): HA 4.691 4.691 4.689 0.002 RESID 13 (R): CA 55.050 55.050 53.442 1.608 RESID 13 (R): CB 32.296 32.296 29.828 2.468 RESID 13 (R): H 8.733 8.733 9.214 -0.481 RESID 14 (C): N 124.240 124.240 123.846 0.394 RESID 14 (C): HA 5.566 5.566 5.501 0.065 RESID 14 (C): CA 55.556 55.556 58.052 -2.496 RESID 14 (C): CB 48.567 48.567 28.438 20.129 RESID 14 (C): H 9.180 9.180 8.874 0.306 RESID 15 (V): N 123.340 123.340 126.099 -2.759 RESID 15 (V): HA 4.324 4.324 4.399 -0.075 RESID 15 (V): CA 61.810 61.810 60.958 0.852 RESID 15 (V): CB 34.339 34.339 33.872 0.467 RESID 15 (V): H 8.703 8.703 9.303 -0.600 RESID 16 (C): N 127.520 127.520 127.283 0.237 RESID 16 (C): HA 5.597 5.597 5.210 0.387 RESID 16 (C): CA 55.286 55.286 58.176 -2.890 RESID 16 (C): CB 48.201 48.201 28.186 20.015 RESID 16 (C): H 9.150 9.150 8.926 0.224 RESID 17 (R): N 123.350 123.350 125.729 -2.379 RESID 17 (R): HA 4.523 4.523 4.608 -0.085 RESID 17 (R): CA 55.508 55.508 54.684 0.824 RESID 17 (R): CB 32.715 32.715 32.461 0.254 RESID 17 (R): H 8.696 8.696 9.168 -0.472 N HA C CA CB H RESID 3 (C): -1.127 0.117 ----- -2.538 19.445 0.083 RESID 4 (R): -0.359 -0.160 ----- 0.512 0.262 -0.383 RESID 5 (C): 2.270 0.286 ----- -2.391 20.024 0.330 RESID 6 (V): -3.142 -0.034 ----- 0.580 1.494 -0.481 RESID 7 (C): 0.111 0.157 ----- -2.548 20.027 0.142 RESID 8 (R): -0.251 -0.088 ----- 0.097 0.166 -0.513 RESID 9 (R): ----- -0.109 ----- 0.725 -0.275 0.421 RESID 10 (G): 1.110 ----- ----- 0.316 ----- 0.504 RESID 11 (V): -0.739 0.021 ----- 0.412 1.097 0.048 RESID 12 (C): -1.023 0.263 ----- -2.586 18.686 0.104 RESID 13 (R): -0.876 0.002 ----- 1.608 2.468 -0.481 RESID 14 (C): 0.394 0.065 ----- -2.496 20.129 0.306 RESID 15 (V): -2.759 -0.075 ----- 0.852 0.467 -0.600 RESID 16 (C): 0.237 0.387 ----- -2.890 20.015 0.224 RESID 17 (R): -2.379 -0.085 ----- 0.824 0.254 -0.472 DATA CS_STAT_INFO N RMS: 1.534 ppm Count: 15 Average Difference: 0.656 +/- 1.435 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 17 Average Difference: -0.083 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.686 ppm Count: 16 Average Difference: 0.621 +/- 1.619 ppm DATA CS_STAT_INFO CB RMS: 12.506 ppm Count: 15 Average Difference: -8.347 +/- 9.640 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 16 Average Difference: 0.037 +/- 0.382 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.870 121.870 123.263 -1.393 RESID 2 (V): HA 4.283 4.283 4.209 0.074 RESID 2 (V): CA 61.860 61.860 62.254 -0.394 RESID 2 (V): CB 33.351 33.351 32.044 1.307 RESID 2 (V): H 7.814 7.814 7.694 0.120 RESID 3 (C): N 126.480 126.480 127.291 -0.811 RESID 3 (C): HA 5.454 5.454 5.318 0.136 RESID 3 (C): CA 55.354 55.354 57.766 -2.412 RESID 3 (C): CB 47.049 47.049 28.471 18.578 RESID 3 (C): H 9.114 9.114 8.911 0.203 RESID 4 (R): N 123.800 123.800 122.690 1.110 RESID 4 (R): HA 4.691 4.691 4.843 -0.152 RESID 4 (R): CA 55.050 55.050 54.774 0.276 RESID 4 (R): CB 32.296 32.296 32.033 0.263 RESID 4 (R): H 8.733 8.733 9.103 -0.370 RESID 5 (C): N 124.240 124.240 122.891 1.349 RESID 5 (C): HA 5.566 5.566 5.225 0.341 RESID 5 (C): CA 55.556 55.556 58.241 -2.685 RESID 5 (C): CB 48.567 48.567 28.132 20.435 RESID 5 (C): H 9.180 9.180 8.816 0.364 RESID 6 (V): N 123.340 123.340 124.558 -1.218 RESID 6 (V): HA 4.324 4.324 4.419 -0.095 RESID 6 (V): CA 61.810 61.810 61.476 0.334 RESID 6 (V): CB 34.339 34.339 35.545 -1.206 RESID 6 (V): H 8.703 8.703 9.102 -0.399 RESID 7 (C): N 127.520 127.520 126.213 1.307 RESID 7 (C): HA 5.597 5.597 5.230 0.367 RESID 7 (C): CA 55.286 55.286 57.839 -2.553 RESID 7 (C): CB 48.201 48.201 28.426 19.775 RESID 7 (C): H 9.150 9.150 8.844 0.306 RESID 8 (R): N 123.350 123.350 124.953 -1.603 RESID 8 (R): HA 4.523 4.523 4.533 -0.010 RESID 8 (R): CA 55.508 55.508 55.833 -0.325 RESID 8 (R): CB 32.715 32.715 32.572 0.143 RESID 8 (R): H 8.696 8.696 9.161 -0.465 RESID 9 (R): HA 3.920 3.920 4.023 -0.103 RESID 9 (R): CA 56.983 56.983 56.963 0.020 RESID 9 (R): CB 28.096 28.096 28.640 -0.544 RESID 9 (R): H 9.600 9.600 9.376 0.224 RESID 10 (G): N 104.380 104.380 105.236 -0.856 RESID 10 (G): CA 45.257 45.257 44.892 0.365 RESID 10 (G): H 8.693 8.693 8.521 0.172 RESID 11 (V): N 121.870 121.870 123.235 -1.365 RESID 11 (V): HA 4.283 4.283 4.288 -0.005 RESID 11 (V): CA 61.860 61.860 61.263 0.597 RESID 11 (V): CB 33.351 33.351 31.662 1.689 RESID 11 (V): H 7.814 7.814 7.710 0.104 RESID 12 (C): N 126.480 126.480 127.758 -1.278 RESID 12 (C): HA 5.454 5.454 5.251 0.203 RESID 12 (C): CA 55.354 55.354 58.171 -2.817 RESID 12 (C): CB 47.049 47.049 27.977 19.072 RESID 12 (C): H 9.114 9.114 9.042 0.072 RESID 13 (R): N 123.800 123.800 125.586 -1.786 RESID 13 (R): HA 4.691 4.691 4.745 -0.054 RESID 13 (R): CA 55.050 55.050 54.510 0.540 RESID 13 (R): CB 32.296 32.296 32.173 0.123 RESID 13 (R): H 8.733 8.733 9.212 -0.479 RESID 14 (C): N 124.240 124.240 125.425 -1.185 RESID 14 (C): HA 5.566 5.566 5.166 0.400 RESID 14 (C): CA 55.556 55.556 58.170 -2.614 RESID 14 (C): CB 48.567 48.567 27.796 20.771 RESID 14 (C): H 9.180 9.180 8.973 0.207 RESID 15 (V): N 123.340 123.340 126.637 -3.297 RESID 15 (V): HA 4.324 4.324 4.351 -0.027 RESID 15 (V): CA 61.810 61.810 61.281 0.529 RESID 15 (V): CB 34.339 34.339 32.589 1.750 RESID 15 (V): H 8.703 8.703 9.285 -0.582 RESID 16 (C): N 127.520 127.520 127.159 0.361 RESID 16 (C): HA 5.597 5.597 5.081 0.516 RESID 16 (C): CA 55.286 55.286 58.012 -2.726 RESID 16 (C): CB 48.201 48.201 28.934 19.267 RESID 16 (C): H 9.150 9.150 8.988 0.162 RESID 17 (R): N 123.350 123.350 125.219 -1.869 RESID 17 (R): HA 4.523 4.523 4.609 -0.086 RESID 17 (R): CA 55.508 55.508 55.505 0.003 RESID 17 (R): CB 32.715 32.715 32.707 0.008 RESID 17 (R): H 8.696 8.696 9.011 -0.315 N HA C CA CB H RESID 3 (C): -0.811 0.136 ----- -2.412 18.578 0.203 RESID 4 (R): 1.110 -0.152 ----- 0.276 0.263 -0.370 RESID 5 (C): 1.349 0.341 ----- -2.685 20.435 0.364 RESID 6 (V): -1.218 -0.095 ----- 0.334 -1.206 -0.399 RESID 7 (C): 1.307 0.367 ----- -2.553 19.775 0.306 RESID 8 (R): -1.603 -0.010 ----- -0.325 0.143 -0.465 RESID 9 (R): ----- -0.103 ----- 0.020 -0.544 0.224 RESID 10 (G): -0.856 ----- ----- 0.365 ----- 0.172 RESID 11 (V): -1.365 -0.005 ----- 0.597 1.689 0.104 RESID 12 (C): -1.278 0.203 ----- -2.817 19.072 0.072 RESID 13 (R): -1.786 -0.054 ----- 0.540 0.123 -0.479 RESID 14 (C): -1.185 0.400 ----- -2.614 20.771 0.207 RESID 15 (V): -3.297 -0.027 ----- 0.529 1.750 -0.582 RESID 16 (C): 0.361 0.516 ----- -2.726 19.267 0.162 RESID 17 (R): -1.869 -0.086 ----- 0.003 0.008 -0.315 DATA CS_STAT_INFO N RMS: 1.522 ppm Count: 15 Average Difference: 0.836 +/- 1.316 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 17 Average Difference: -0.125 +/- 0.235 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: 1.644 ppm Count: 16 Average Difference: 0.866 +/- 1.443 ppm DATA CS_STAT_INFO CB RMS: 12.463 ppm Count: 15 Average Difference: -8.096 +/- 9.808 ppm DATA CS_STAT_INFO HN RMS: 0.319 ppm Count: 16 Average Difference: 0.042 +/- 0.326 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.870 121.870 122.755 -0.885 RESID 2 (V): HA 4.283 4.283 4.352 -0.069 RESID 2 (V): CA 61.860 61.860 61.240 0.620 RESID 2 (V): CB 33.351 33.351 32.664 0.687 RESID 2 (V): H 7.814 7.814 7.701 0.113 RESID 3 (C): N 126.480 126.480 127.457 -0.977 RESID 3 (C): HA 5.454 5.454 4.913 0.541 RESID 3 (C): CA 55.354 55.354 58.679 -3.325 RESID 3 (C): CB 47.049 47.049 26.864 20.185 RESID 3 (C): H 9.114 9.114 9.033 0.081 RESID 4 (R): N 123.800 123.800 125.889 -2.089 RESID 4 (R): HA 4.691 4.691 4.777 -0.086 RESID 4 (R): CA 55.050 55.050 54.195 0.855 RESID 4 (R): CB 32.296 32.296 32.739 -0.443 RESID 4 (R): H 8.733 8.733 9.139 -0.406 RESID 5 (C): N 124.240 124.240 124.641 -0.401 RESID 5 (C): HA 5.566 5.566 5.458 0.108 RESID 5 (C): CA 55.556 55.556 58.407 -2.851 RESID 5 (C): CB 48.567 48.567 27.987 20.580 RESID 5 (C): H 9.180 9.180 8.887 0.293 RESID 6 (V): N 123.340 123.340 124.232 -0.892 RESID 6 (V): HA 4.324 4.324 4.542 -0.218 RESID 6 (V): CA 61.810 61.810 60.685 1.125 RESID 6 (V): CB 34.339 34.339 36.399 -2.060 RESID 6 (V): H 8.703 8.703 9.261 -0.557 RESID 7 (C): N 127.520 127.520 127.715 -0.195 RESID 7 (C): HA 5.597 5.597 5.440 0.157 RESID 7 (C): CA 55.286 55.286 58.124 -2.838 RESID 7 (C): CB 48.201 48.201 27.598 20.603 RESID 7 (C): H 9.150 9.150 8.760 0.390 RESID 8 (R): N 123.350 123.350 125.419 -2.069 RESID 8 (R): HA 4.523 4.523 4.534 -0.011 RESID 8 (R): CA 55.508 55.508 54.895 0.613 RESID 8 (R): CB 32.715 32.715 32.522 0.193 RESID 8 (R): H 8.696 8.696 9.254 -0.558 RESID 9 (R): HA 3.920 3.920 3.997 -0.077 RESID 9 (R): CA 56.983 56.983 56.478 0.505 RESID 9 (R): CB 28.096 28.096 28.547 -0.451 RESID 9 (R): H 9.600 9.600 9.132 0.468 RESID 10 (G): N 104.380 104.380 103.344 1.036 RESID 10 (G): CA 45.257 45.257 44.835 0.422 RESID 10 (G): H 8.693 8.693 8.152 0.541 RESID 11 (V): N 121.870 121.870 122.080 -0.210 RESID 11 (V): HA 4.283 4.283 4.186 0.097 RESID 11 (V): CA 61.860 61.860 62.011 -0.151 RESID 11 (V): CB 33.351 33.351 33.299 0.052 RESID 11 (V): H 7.814 7.814 7.678 0.136 RESID 12 (C): N 126.480 126.480 125.964 0.516 RESID 12 (C): HA 5.454 5.454 5.390 0.064 RESID 12 (C): CA 55.354 55.354 57.835 -2.481 RESID 12 (C): CB 47.049 47.049 28.013 19.036 RESID 12 (C): H 9.114 9.114 8.838 0.276 RESID 13 (R): N 123.800 123.800 123.990 -0.190 RESID 13 (R): HA 4.691 4.691 4.783 -0.092 RESID 13 (R): CA 55.050 55.050 54.846 0.204 RESID 13 (R): CB 32.296 32.296 34.164 -1.868 RESID 13 (R): H 8.733 8.733 9.211 -0.478 RESID 14 (C): N 124.240 124.240 121.690 2.550 RESID 14 (C): HA 5.566 5.566 5.350 0.216 RESID 14 (C): CA 55.556 55.556 58.098 -2.542 RESID 14 (C): CB 48.567 48.567 27.759 20.808 RESID 14 (C): H 9.180 9.180 8.753 0.427 RESID 15 (V): N 123.340 123.340 125.405 -2.065 RESID 15 (V): HA 4.324 4.324 4.406 -0.082 RESID 15 (V): CA 61.810 61.810 61.199 0.611 RESID 15 (V): CB 34.339 34.339 35.441 -1.102 RESID 15 (V): H 8.703 8.703 9.216 -0.513 RESID 16 (C): N 127.520 127.520 127.181 0.339 RESID 16 (C): HA 5.597 5.597 5.103 0.494 RESID 16 (C): CA 55.286 55.286 58.620 -3.334 RESID 16 (C): CB 48.201 48.201 26.928 21.273 RESID 16 (C): H 9.150 9.150 8.923 0.227 RESID 17 (R): N 123.350 123.350 125.927 -2.577 RESID 17 (R): HA 4.523 4.523 4.629 -0.106 RESID 17 (R): CA 55.508 55.508 54.430 1.078 RESID 17 (R): CB 32.715 32.715 32.360 0.355 RESID 17 (R): H 8.696 8.696 9.159 -0.463 N HA C CA CB H RESID 3 (C): -0.977 0.541 ----- -3.325 20.185 0.081 RESID 4 (R): -2.089 -0.086 ----- 0.855 -0.443 -0.406 RESID 5 (C): -0.401 0.108 ----- -2.851 20.580 0.293 RESID 6 (V): -0.892 -0.218 ----- 1.125 -2.060 -0.557 RESID 7 (C): -0.195 0.157 ----- -2.838 20.603 0.390 RESID 8 (R): -2.069 -0.011 ----- 0.613 0.193 -0.558 RESID 9 (R): ----- -0.077 ----- 0.505 -0.451 0.468 RESID 10 (G): 1.036 ----- ----- 0.422 ----- 0.541 RESID 11 (V): -0.210 0.097 ----- -0.151 0.052 0.136 RESID 12 (C): 0.516 0.064 ----- -2.481 19.036 0.276 RESID 13 (R): -0.190 -0.092 ----- 0.204 -1.868 -0.478 RESID 14 (C): 2.550 0.216 ----- -2.542 20.808 0.427 RESID 15 (V): -2.065 -0.082 ----- 0.611 -1.102 -0.513 RESID 16 (C): 0.339 0.494 ----- -3.334 21.273 0.227 RESID 17 (R): -2.577 -0.106 ----- 1.078 0.355 -0.463 DATA CS_STAT_INFO N RMS: 1.422 ppm Count: 15 Average Difference: 0.541 +/- 1.361 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 17 Average Difference: -0.094 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.867 ppm Count: 16 Average Difference: 0.718 +/- 1.780 ppm DATA CS_STAT_INFO CB RMS: 12.944 ppm Count: 15 Average Difference: -7.856 +/- 10.648 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 16 Average Difference: 0.001 +/- 0.416 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.870 121.870 123.064 -1.194 RESID 2 (V): HA 4.283 4.283 4.240 0.043 RESID 2 (V): CA 61.860 61.860 62.619 -0.759 RESID 2 (V): CB 33.351 33.351 32.626 0.725 RESID 2 (V): H 7.814 7.814 7.855 -0.041 RESID 3 (C): N 126.480 126.480 127.128 -0.648 RESID 3 (C): HA 5.454 5.454 5.263 0.191 RESID 3 (C): CA 55.354 55.354 57.991 -2.637 RESID 3 (C): CB 47.049 47.049 27.916 19.133 RESID 3 (C): H 9.114 9.114 8.966 0.148 RESID 4 (R): N 123.800 123.800 123.611 0.189 RESID 4 (R): HA 4.691 4.691 4.871 -0.180 RESID 4 (R): CA 55.050 55.050 54.460 0.590 RESID 4 (R): CB 32.296 32.296 32.628 -0.332 RESID 4 (R): H 8.733 8.733 9.276 -0.543 RESID 5 (C): N 124.240 124.240 121.519 2.721 RESID 5 (C): HA 5.566 5.566 5.373 0.193 RESID 5 (C): CA 55.556 55.556 58.033 -2.478 RESID 5 (C): CB 48.567 48.567 28.411 20.156 RESID 5 (C): H 9.180 9.180 8.780 0.400 RESID 6 (V): N 123.340 123.340 124.438 -1.098 RESID 6 (V): HA 4.324 4.324 4.406 -0.082 RESID 6 (V): CA 61.810 61.810 61.168 0.642 RESID 6 (V): CB 34.339 34.339 34.457 -0.118 RESID 6 (V): H 8.703 8.703 9.267 -0.564 RESID 7 (C): N 127.520 127.520 127.109 0.411 RESID 7 (C): HA 5.597 5.597 5.119 0.478 RESID 7 (C): CA 55.286 55.286 58.165 -2.879 RESID 7 (C): CB 48.201 48.201 27.197 21.004 RESID 7 (C): H 9.150 9.150 8.993 0.157 RESID 8 (R): N 123.350 123.350 125.910 -2.560 RESID 8 (R): HA 4.523 4.523 4.482 0.041 RESID 8 (R): CA 55.508 55.508 55.747 -0.239 RESID 8 (R): CB 32.715 32.715 32.250 0.465 RESID 8 (R): H 8.696 8.696 9.168 -0.472 RESID 9 (R): HA 3.920 3.920 4.042 -0.122 RESID 9 (R): CA 56.983 56.983 56.377 0.606 RESID 9 (R): CB 28.096 28.096 28.393 -0.297 RESID 9 (R): H 9.600 9.600 9.374 0.226 RESID 10 (G): N 104.380 104.380 104.317 0.063 RESID 10 (G): CA 45.257 45.257 44.846 0.411 RESID 10 (G): H 8.693 8.693 8.392 0.301 RESID 11 (V): N 121.870 121.870 122.855 -0.985 RESID 11 (V): HA 4.283 4.283 4.305 -0.022 RESID 11 (V): CA 61.860 61.860 61.114 0.746 RESID 11 (V): CB 33.351 33.351 32.279 1.072 RESID 11 (V): H 7.814 7.814 7.676 0.138 RESID 12 (C): N 126.480 126.480 127.645 -1.165 RESID 12 (C): HA 5.454 5.454 5.188 0.266 RESID 12 (C): CA 55.354 55.354 58.388 -3.034 RESID 12 (C): CB 47.049 47.049 27.217 19.832 RESID 12 (C): H 9.114 9.114 9.002 0.112 RESID 13 (R): N 123.800 123.800 125.731 -1.931 RESID 13 (R): HA 4.691 4.691 4.787 -0.096 RESID 13 (R): CA 55.050 55.050 54.344 0.706 RESID 13 (R): CB 32.296 32.296 33.289 -0.993 RESID 13 (R): H 8.733 8.733 9.250 -0.517 RESID 14 (C): N 124.240 124.240 123.102 1.138 RESID 14 (C): HA 5.566 5.566 5.141 0.425 RESID 14 (C): CA 55.556 55.556 58.336 -2.780 RESID 14 (C): CB 48.567 48.567 28.113 20.453 RESID 14 (C): H 9.180 9.180 8.830 0.350 RESID 15 (V): N 123.340 123.340 125.249 -1.909 RESID 15 (V): HA 4.324 4.324 4.457 -0.133 RESID 15 (V): CA 61.810 61.810 61.309 0.500 RESID 15 (V): CB 34.339 34.339 35.410 -1.071 RESID 15 (V): H 8.703 8.703 9.321 -0.618 RESID 16 (C): N 127.520 127.520 125.520 2.000 RESID 16 (C): HA 5.597 5.597 5.633 -0.036 RESID 16 (C): CA 55.286 55.286 57.529 -2.243 RESID 16 (C): CB 48.201 48.201 29.104 19.097 RESID 16 (C): H 9.150 9.150 8.928 0.222 RESID 17 (R): N 123.350 123.350 122.610 0.740 RESID 17 (R): HA 4.523 4.523 4.696 -0.173 RESID 17 (R): CA 55.508 55.508 55.410 0.098 RESID 17 (R): CB 32.715 32.715 33.194 -0.479 RESID 17 (R): H 8.696 8.696 9.301 -0.605 N HA C CA CB H RESID 3 (C): -0.648 0.191 ----- -2.637 19.133 0.148 RESID 4 (R): 0.189 -0.180 ----- 0.590 -0.332 -0.543 RESID 5 (C): 2.721 0.193 ----- -2.478 20.156 0.400 RESID 6 (V): -1.098 -0.082 ----- 0.642 -0.118 -0.564 RESID 7 (C): 0.411 0.478 ----- -2.879 21.004 0.157 RESID 8 (R): -2.560 0.041 ----- -0.239 0.465 -0.472 RESID 9 (R): ----- -0.122 ----- 0.606 -0.297 0.226 RESID 10 (G): 0.063 ----- ----- 0.411 ----- 0.301 RESID 11 (V): -0.985 -0.022 ----- 0.746 1.072 0.138 RESID 12 (C): -1.165 0.266 ----- -3.034 19.832 0.112 RESID 13 (R): -1.931 -0.096 ----- 0.706 -0.993 -0.517 RESID 14 (C): 1.138 0.425 ----- -2.780 20.453 0.350 RESID 15 (V): -1.909 -0.133 ----- 0.500 -1.071 -0.618 RESID 16 (C): 2.000 -0.036 ----- -2.243 19.097 0.222 RESID 17 (R): 0.740 -0.173 ----- 0.098 -0.479 -0.605 DATA CS_STAT_INFO N RMS: 1.478 ppm Count: 15 Average Difference: 0.282 +/- 1.502 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 17 Average Difference: -0.084 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.706 ppm Count: 16 Average Difference: 0.797 +/- 1.558 ppm DATA CS_STAT_INFO CB RMS: 12.634 ppm Count: 15 Average Difference: -7.910 +/- 10.198 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 16 Average Difference: 0.082 +/- 0.391 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.870 121.870 121.807 0.063 RESID 2 (V): HA 4.283 4.283 4.414 -0.131 RESID 2 (V): CA 61.860 61.860 61.346 0.514 RESID 2 (V): CB 33.351 33.351 33.985 -0.634 RESID 2 (V): H 7.814 7.814 7.871 -0.057 RESID 3 (C): N 126.480 126.480 127.192 -0.712 RESID 3 (C): HA 5.454 5.454 5.288 0.166 RESID 3 (C): CA 55.354 55.354 58.300 -2.946 RESID 3 (C): CB 47.049 47.049 27.780 19.269 RESID 3 (C): H 9.114 9.114 8.990 0.124 RESID 4 (R): N 123.800 123.800 125.521 -1.721 RESID 4 (R): HA 4.691 4.691 4.772 -0.081 RESID 4 (R): CA 55.050 55.050 54.318 0.732 RESID 4 (R): CB 32.296 32.296 32.675 -0.379 RESID 4 (R): H 8.733 8.733 9.139 -0.406 RESID 5 (C): N 124.240 124.240 125.150 -0.910 RESID 5 (C): HA 5.566 5.566 5.589 -0.023 RESID 5 (C): CA 55.556 55.556 58.219 -2.663 RESID 5 (C): CB 48.567 48.567 28.451 20.116 RESID 5 (C): H 9.180 9.180 8.921 0.259 RESID 6 (V): N 123.340 123.340 125.895 -2.555 RESID 6 (V): HA 4.324 4.324 4.375 -0.051 RESID 6 (V): CA 61.810 61.810 61.317 0.493 RESID 6 (V): CB 34.339 34.339 34.419 -0.080 RESID 6 (V): H 8.703 8.703 9.224 -0.521 RESID 7 (C): N 127.520 127.520 127.367 0.153 RESID 7 (C): HA 5.597 5.597 5.295 0.302 RESID 7 (C): CA 55.286 55.286 57.831 -2.545 RESID 7 (C): CB 48.201 48.201 27.815 20.386 RESID 7 (C): H 9.150 9.150 8.960 0.190 RESID 8 (R): N 123.350 123.350 125.784 -2.434 RESID 8 (R): HA 4.523 4.523 4.493 0.030 RESID 8 (R): CA 55.508 55.508 55.936 -0.428 RESID 8 (R): CB 32.715 32.715 32.504 0.211 RESID 8 (R): H 8.696 8.696 9.129 -0.433 RESID 9 (R): HA 3.920 3.920 4.066 -0.146 RESID 9 (R): CA 56.983 56.983 56.335 0.648 RESID 9 (R): CB 28.096 28.096 28.298 -0.202 RESID 9 (R): H 9.600 9.600 9.290 0.310 RESID 10 (G): N 104.380 104.380 103.986 0.394 RESID 10 (G): CA 45.257 45.257 44.862 0.395 RESID 10 (G): H 8.693 8.693 8.467 0.226 RESID 11 (V): N 121.870 121.870 122.438 -0.568 RESID 11 (V): HA 4.283 4.283 4.170 0.113 RESID 11 (V): CA 61.860 61.860 61.805 0.055 RESID 11 (V): CB 33.351 33.351 32.442 0.909 RESID 11 (V): H 7.814 7.814 7.558 0.256 RESID 12 (C): N 126.480 126.480 128.154 -1.674 RESID 12 (C): HA 5.454 5.454 5.216 0.238 RESID 12 (C): CA 55.354 55.354 57.962 -2.608 RESID 12 (C): CB 47.049 47.049 27.503 19.546 RESID 12 (C): H 9.114 9.114 9.030 0.084 RESID 13 (R): N 123.800 123.800 124.965 -1.165 RESID 13 (R): HA 4.691 4.691 4.681 0.010 RESID 13 (R): CA 55.050 55.050 53.728 1.322 RESID 13 (R): CB 32.296 32.296 30.509 1.787 RESID 13 (R): H 8.733 8.733 9.158 -0.425 RESID 14 (C): N 124.240 124.240 123.830 0.410 RESID 14 (C): HA 5.566 5.566 5.429 0.137 RESID 14 (C): CA 55.556 55.556 58.125 -2.569 RESID 14 (C): CB 48.567 48.567 28.432 20.135 RESID 14 (C): H 9.180 9.180 8.901 0.279 RESID 15 (V): N 123.340 123.340 126.144 -2.804 RESID 15 (V): HA 4.324 4.324 4.398 -0.074 RESID 15 (V): CA 61.810 61.810 61.325 0.485 RESID 15 (V): CB 34.339 34.339 35.295 -0.956 RESID 15 (V): H 8.703 8.703 9.157 -0.454 RESID 16 (C): N 127.520 127.520 128.065 -0.545 RESID 16 (C): HA 5.597 5.597 5.382 0.215 RESID 16 (C): CA 55.286 55.286 57.884 -2.598 RESID 16 (C): CB 48.201 48.201 27.654 20.547 RESID 16 (C): H 9.150 9.150 8.941 0.209 RESID 17 (R): N 123.350 123.350 123.964 -0.614 RESID 17 (R): HA 4.523 4.523 4.619 -0.096 RESID 17 (R): CA 55.508 55.508 55.174 0.334 RESID 17 (R): CB 32.715 32.715 32.997 -0.282 RESID 17 (R): H 8.696 8.696 9.158 -0.462 N HA C CA CB H RESID 3 (C): -0.712 0.166 ----- -2.946 19.269 0.124 RESID 4 (R): -1.721 -0.081 ----- 0.732 -0.379 -0.406 RESID 5 (C): -0.910 -0.023 ----- -2.663 20.116 0.259 RESID 6 (V): -2.555 -0.051 ----- 0.493 -0.080 -0.521 RESID 7 (C): 0.153 0.302 ----- -2.545 20.386 0.190 RESID 8 (R): -2.434 0.030 ----- -0.428 0.211 -0.433 RESID 9 (R): ----- -0.146 ----- 0.648 -0.202 0.310 RESID 10 (G): 0.394 ----- ----- 0.395 ----- 0.226 RESID 11 (V): -0.568 0.113 ----- 0.055 0.909 0.256 RESID 12 (C): -1.674 0.238 ----- -2.608 19.546 0.084 RESID 13 (R): -1.165 0.010 ----- 1.322 1.787 -0.425 RESID 14 (C): 0.410 0.137 ----- -2.569 20.135 0.279 RESID 15 (V): -2.804 -0.074 ----- 0.485 -0.956 -0.454 RESID 16 (C): -0.545 0.215 ----- -2.598 20.547 0.209 RESID 17 (R): -0.614 -0.096 ----- 0.334 -0.282 -0.462 DATA CS_STAT_INFO N RMS: 1.417 ppm Count: 15 Average Difference: 0.979 +/- 1.061 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 17 Average Difference: -0.077 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.701 ppm Count: 16 Average Difference: 0.711 +/- 1.596 ppm DATA CS_STAT_INFO CB RMS: 12.667 ppm Count: 15 Average Difference: -8.025 +/- 10.145 ppm DATA CS_STAT_INFO HN RMS: 0.325 ppm Count: 16 Average Difference: 0.051 +/- 0.331 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.870 121.870 122.569 -0.699 RESID 2 (V): HA 4.283 4.283 4.390 -0.107 RESID 2 (V): CA 61.860 61.860 61.520 0.340 RESID 2 (V): CB 33.351 33.351 32.865 0.486 RESID 2 (V): H 7.814 7.814 7.580 0.234 RESID 3 (C): N 126.480 126.480 127.797 -1.317 RESID 3 (C): HA 5.454 5.454 5.366 0.088 RESID 3 (C): CA 55.354 55.354 58.073 -2.719 RESID 3 (C): CB 47.049 47.049 27.676 19.373 RESID 3 (C): H 9.114 9.114 9.079 0.035 RESID 4 (R): N 123.800 123.800 125.492 -1.692 RESID 4 (R): HA 4.691 4.691 4.787 -0.096 RESID 4 (R): CA 55.050 55.050 55.154 -0.104 RESID 4 (R): CB 32.296 32.296 32.714 -0.418 RESID 4 (R): H 8.733 8.733 9.229 -0.496 RESID 5 (C): N 124.240 124.240 125.400 -1.160 RESID 5 (C): HA 5.566 5.566 5.460 0.106 RESID 5 (C): CA 55.556 55.556 57.601 -2.045 RESID 5 (C): CB 48.567 48.567 28.535 20.032 RESID 5 (C): H 9.180 9.180 8.810 0.370 RESID 6 (V): N 123.340 123.340 123.694 -0.354 RESID 6 (V): HA 4.324 4.324 4.549 -0.225 RESID 6 (V): CA 61.810 61.810 61.008 0.802 RESID 6 (V): CB 34.339 34.339 35.155 -0.816 RESID 6 (V): H 8.703 8.703 9.110 -0.407 RESID 7 (C): N 127.520 127.520 126.644 0.876 RESID 7 (C): HA 5.597 5.597 5.468 0.129 RESID 7 (C): CA 55.286 55.286 57.305 -2.019 RESID 7 (C): CB 48.201 48.201 28.134 20.067 RESID 7 (C): H 9.150 9.150 8.534 0.616 RESID 8 (R): N 123.350 123.350 124.679 -1.329 RESID 8 (R): HA 4.523 4.523 4.525 -0.002 RESID 8 (R): CA 55.508 55.508 56.008 -0.500 RESID 8 (R): CB 32.715 32.715 33.050 -0.335 RESID 8 (R): H 8.696 8.696 9.196 -0.500 RESID 9 (R): HA 3.920 3.920 4.049 -0.129 RESID 9 (R): CA 56.983 56.983 56.551 0.432 RESID 9 (R): CB 28.096 28.096 28.605 -0.509 RESID 9 (R): H 9.600 9.600 9.149 0.451 RESID 10 (G): N 104.380 104.380 103.172 1.208 RESID 10 (G): CA 45.257 45.257 44.895 0.362 RESID 10 (G): H 8.693 8.693 8.180 0.513 RESID 11 (V): N 121.870 121.870 122.318 -0.448 RESID 11 (V): HA 4.283 4.283 4.183 0.100 RESID 11 (V): CA 61.860 61.860 61.898 -0.038 RESID 11 (V): CB 33.351 33.351 32.825 0.526 RESID 11 (V): H 7.814 7.814 7.736 0.078 RESID 12 (C): N 126.480 126.480 127.097 -0.617 RESID 12 (C): HA 5.454 5.454 5.331 0.123 RESID 12 (C): CA 55.354 55.354 58.057 -2.703 RESID 12 (C): CB 47.049 47.049 27.314 19.735 RESID 12 (C): H 9.114 9.114 9.015 0.099 RESID 13 (R): N 123.800 123.800 125.037 -1.237 RESID 13 (R): HA 4.691 4.691 4.817 -0.126 RESID 13 (R): CA 55.050 55.050 54.975 0.075 RESID 13 (R): CB 32.296 32.296 33.799 -1.503 RESID 13 (R): H 8.733 8.733 9.155 -0.422 RESID 14 (C): N 124.240 124.240 123.602 0.638 RESID 14 (C): HA 5.566 5.566 5.134 0.432 RESID 14 (C): CA 55.556 55.556 57.939 -2.383 RESID 14 (C): CB 48.567 48.567 28.498 20.069 RESID 14 (C): H 9.180 9.180 8.834 0.346 RESID 15 (V): N 123.340 123.340 125.942 -2.602 RESID 15 (V): HA 4.324 4.324 4.330 -0.006 RESID 15 (V): CA 61.810 61.810 61.334 0.476 RESID 15 (V): CB 34.339 34.339 32.520 1.819 RESID 15 (V): H 8.703 8.703 9.246 -0.543 RESID 16 (C): N 127.520 127.520 127.383 0.137 RESID 16 (C): HA 5.597 5.597 5.290 0.307 RESID 16 (C): CA 55.286 55.286 57.991 -2.705 RESID 16 (C): CB 48.201 48.201 28.722 19.479 RESID 16 (C): H 9.150 9.150 9.008 0.142 RESID 17 (R): N 123.350 123.350 126.039 -2.689 RESID 17 (R): HA 4.523 4.523 4.576 -0.053 RESID 17 (R): CA 55.508 55.508 55.524 -0.016 RESID 17 (R): CB 32.715 32.715 32.551 0.164 RESID 17 (R): H 8.696 8.696 9.204 -0.508 N HA C CA CB H RESID 3 (C): -1.317 0.088 ----- -2.719 19.373 0.035 RESID 4 (R): -1.692 -0.096 ----- -0.104 -0.418 -0.496 RESID 5 (C): -1.160 0.106 ----- -2.045 20.032 0.370 RESID 6 (V): -0.354 -0.225 ----- 0.802 -0.816 -0.407 RESID 7 (C): 0.876 0.129 ----- -2.019 20.067 0.616 RESID 8 (R): -1.329 -0.002 ----- -0.500 -0.335 -0.500 RESID 9 (R): ----- -0.129 ----- 0.432 -0.509 0.451 RESID 10 (G): 1.208 ----- ----- 0.362 ----- 0.513 RESID 11 (V): -0.448 0.100 ----- -0.038 0.526 0.078 RESID 12 (C): -0.617 0.123 ----- -2.703 19.735 0.099 RESID 13 (R): -1.237 -0.126 ----- 0.075 -1.503 -0.422 RESID 14 (C): 0.638 0.432 ----- -2.383 20.069 0.346 RESID 15 (V): -2.602 -0.006 ----- 0.476 1.819 -0.543 RESID 16 (C): 0.137 0.307 ----- -2.705 19.479 0.142 RESID 17 (R): -2.689 -0.053 ----- -0.016 0.164 -0.508 DATA CS_STAT_INFO N RMS: 1.344 ppm Count: 15 Average Difference: 0.752 +/- 1.153 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 17 Average Difference: -0.071 +/- 0.216 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: 1.531 ppm Count: 16 Average Difference: 0.797 +/- 1.351 ppm DATA CS_STAT_INFO CB RMS: 12.539 ppm Count: 15 Average Difference: -7.878 +/- 10.097 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 16 Average Difference: -0.000 +/- 0.415 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.870 121.870 122.814 -0.944 RESID 2 (V): HA 4.283 4.283 4.298 -0.015 RESID 2 (V): CA 61.860 61.860 61.694 0.166 RESID 2 (V): CB 33.351 33.351 32.827 0.524 RESID 2 (V): H 7.814 7.814 7.621 0.193 RESID 3 (C): N 126.480 126.480 127.678 -1.198 RESID 3 (C): HA 5.454 5.454 5.215 0.239 RESID 3 (C): CA 55.354 55.354 58.024 -2.670 RESID 3 (C): CB 47.049 47.049 27.118 19.931 RESID 3 (C): H 9.114 9.114 9.067 0.047 RESID 4 (R): N 123.800 123.800 125.854 -2.054 RESID 4 (R): HA 4.691 4.691 4.739 -0.048 RESID 4 (R): CA 55.050 55.050 55.185 -0.135 RESID 4 (R): CB 32.296 32.296 32.124 0.172 RESID 4 (R): H 8.733 8.733 9.224 -0.491 RESID 5 (C): N 124.240 124.240 126.479 -2.239 RESID 5 (C): HA 5.566 5.566 5.642 -0.076 RESID 5 (C): CA 55.556 55.556 57.605 -2.050 RESID 5 (C): CB 48.567 48.567 28.155 20.412 RESID 5 (C): H 9.180 9.180 8.807 0.373 RESID 6 (V): N 123.340 123.340 124.428 -1.088 RESID 6 (V): HA 4.324 4.324 4.598 -0.274 RESID 6 (V): CA 61.810 61.810 60.607 1.203 RESID 6 (V): CB 34.339 34.339 35.480 -1.141 RESID 6 (V): H 8.703 8.703 9.270 -0.567 RESID 7 (C): N 127.520 127.520 126.568 0.952 RESID 7 (C): HA 5.597 5.597 5.269 0.328 RESID 7 (C): CA 55.286 55.286 57.491 -2.205 RESID 7 (C): CB 48.201 48.201 27.984 20.217 RESID 7 (C): H 9.150 9.150 8.615 0.535 RESID 8 (R): N 123.350 123.350 124.489 -1.139 RESID 8 (R): HA 4.523 4.523 4.522 0.001 RESID 8 (R): CA 55.508 55.508 55.966 -0.458 RESID 8 (R): CB 32.715 32.715 32.757 -0.042 RESID 8 (R): H 8.696 8.696 9.143 -0.447 RESID 9 (R): HA 3.920 3.920 4.054 -0.134 RESID 9 (R): CA 56.983 56.983 56.910 0.074 RESID 9 (R): CB 28.096 28.096 28.845 -0.749 RESID 9 (R): H 9.600 9.600 9.330 0.270 RESID 10 (G): N 104.380 104.380 103.902 0.478 RESID 10 (G): CA 45.257 45.257 44.929 0.328 RESID 10 (G): H 8.693 8.693 8.405 0.288 RESID 11 (V): N 121.870 121.870 123.336 -1.466 RESID 11 (V): HA 4.283 4.283 4.241 0.042 RESID 11 (V): CA 61.860 61.860 62.123 -0.263 RESID 11 (V): CB 33.351 33.351 31.819 1.532 RESID 11 (V): H 7.814 7.814 7.560 0.254 RESID 12 (C): N 126.480 126.480 128.034 -1.554 RESID 12 (C): HA 5.454 5.454 5.172 0.282 RESID 12 (C): CA 55.354 55.354 58.125 -2.771 RESID 12 (C): CB 47.049 47.049 27.151 19.898 RESID 12 (C): H 9.114 9.114 8.957 0.157 RESID 13 (R): N 123.800 123.800 124.642 -0.842 RESID 13 (R): HA 4.691 4.691 4.790 -0.099 RESID 13 (R): CA 55.050 55.050 55.405 -0.355 RESID 13 (R): CB 32.296 32.296 34.362 -2.066 RESID 13 (R): H 8.733 8.733 9.227 -0.494 RESID 14 (C): N 124.240 124.240 123.101 1.139 RESID 14 (C): HA 5.566 5.566 5.534 0.032 RESID 14 (C): CA 55.556 55.556 57.801 -2.245 RESID 14 (C): CB 48.567 48.567 28.888 19.679 RESID 14 (C): H 9.180 9.180 8.790 0.390 RESID 15 (V): N 123.340 123.340 125.586 -2.246 RESID 15 (V): HA 4.324 4.324 4.375 -0.051 RESID 15 (V): CA 61.810 61.810 61.313 0.497 RESID 15 (V): CB 34.339 34.339 34.153 0.186 RESID 15 (V): H 8.703 8.703 9.237 -0.534 RESID 16 (C): N 127.520 127.520 127.982 -0.462 RESID 16 (C): HA 5.597 5.597 5.272 0.325 RESID 16 (C): CA 55.286 55.286 58.239 -2.953 RESID 16 (C): CB 48.201 48.201 27.775 20.426 RESID 16 (C): H 9.150 9.150 8.962 0.188 RESID 17 (R): N 123.350 123.350 126.158 -2.808 RESID 17 (R): HA 4.523 4.523 4.612 -0.089 RESID 17 (R): CA 55.508 55.508 54.437 1.071 RESID 17 (R): CB 32.715 32.715 31.984 0.731 RESID 17 (R): H 8.696 8.696 9.150 -0.454 N HA C CA CB H RESID 3 (C): -1.198 0.239 ----- -2.670 19.931 0.047 RESID 4 (R): -2.054 -0.048 ----- -0.135 0.172 -0.491 RESID 5 (C): -2.239 -0.076 ----- -2.050 20.412 0.373 RESID 6 (V): -1.088 -0.274 ----- 1.203 -1.141 -0.567 RESID 7 (C): 0.952 0.328 ----- -2.205 20.217 0.535 RESID 8 (R): -1.139 0.001 ----- -0.458 -0.042 -0.447 RESID 9 (R): ----- -0.134 ----- 0.074 -0.749 0.270 RESID 10 (G): 0.478 ----- ----- 0.328 ----- 0.288 RESID 11 (V): -1.466 0.042 ----- -0.263 1.532 0.254 RESID 12 (C): -1.554 0.282 ----- -2.771 19.898 0.157 RESID 13 (R): -0.842 -0.099 ----- -0.355 -2.066 -0.494 RESID 14 (C): 1.139 0.032 ----- -2.245 19.679 0.390 RESID 15 (V): -2.246 -0.051 ----- 0.497 0.186 -0.534 RESID 16 (C): -0.462 0.325 ----- -2.953 20.426 0.188 RESID 17 (R): -2.808 -0.089 ----- 1.071 0.731 -0.454 DATA CS_STAT_INFO N RMS: 1.525 ppm Count: 15 Average Difference: 1.031 +/- 1.163 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 17 Average Difference: -0.063 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.601 ppm Count: 16 Average Difference: 0.798 +/- 1.434 ppm DATA CS_STAT_INFO CB RMS: 12.734 ppm Count: 15 Average Difference: -7.981 +/- 10.271 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 16 Average Difference: 0.018 +/- 0.399 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.870 121.870 123.057 -1.187 RESID 2 (V): HA 4.283 4.283 4.291 -0.008 RESID 2 (V): CA 61.860 61.860 62.080 -0.220 RESID 2 (V): CB 33.351 33.351 32.114 1.237 RESID 2 (V): H 7.814 7.814 7.653 0.161 RESID 3 (C): N 126.480 126.480 128.378 -1.898 RESID 3 (C): HA 5.454 5.454 5.224 0.230 RESID 3 (C): CA 55.354 55.354 58.144 -2.790 RESID 3 (C): CB 47.049 47.049 26.729 20.320 RESID 3 (C): H 9.114 9.114 9.002 0.112 RESID 4 (R): N 123.800 123.800 125.678 -1.878 RESID 4 (R): HA 4.691 4.691 4.793 -0.102 RESID 4 (R): CA 55.050 55.050 55.209 -0.159 RESID 4 (R): CB 32.296 32.296 34.555 -2.259 RESID 4 (R): H 8.733 8.733 9.195 -0.462 RESID 5 (C): N 124.240 124.240 123.923 0.317 RESID 5 (C): HA 5.566 5.566 5.348 0.218 RESID 5 (C): CA 55.556 55.556 58.110 -2.554 RESID 5 (C): CB 48.567 48.567 27.518 21.049 RESID 5 (C): H 9.180 9.180 8.752 0.428 RESID 6 (V): N 123.340 123.340 124.621 -1.281 RESID 6 (V): HA 4.324 4.324 4.441 -0.117 RESID 6 (V): CA 61.810 61.810 60.893 0.917 RESID 6 (V): CB 34.339 34.339 35.691 -1.352 RESID 6 (V): H 8.703 8.703 9.322 -0.619 RESID 7 (C): N 127.520 127.520 125.557 1.963 RESID 7 (C): HA 5.597 5.597 5.289 0.308 RESID 7 (C): CA 55.286 55.286 58.026 -2.740 RESID 7 (C): CB 48.201 48.201 28.108 20.093 RESID 7 (C): H 9.150 9.150 8.825 0.325 RESID 8 (R): N 123.350 123.350 125.720 -2.370 RESID 8 (R): HA 4.523 4.523 4.505 0.018 RESID 8 (R): CA 55.508 55.508 55.657 -0.149 RESID 8 (R): CB 32.715 32.715 32.605 0.111 RESID 8 (R): H 8.696 8.696 9.151 -0.455 RESID 9 (R): HA 3.920 3.920 4.056 -0.136 RESID 9 (R): CA 56.983 56.983 56.444 0.539 RESID 9 (R): CB 28.096 28.096 28.400 -0.304 RESID 9 (R): H 9.600 9.600 9.338 0.262 RESID 10 (G): N 104.380 104.380 104.196 0.184 RESID 10 (G): CA 45.257 45.257 44.898 0.359 RESID 10 (G): H 8.693 8.693 8.444 0.249 RESID 11 (V): N 121.870 121.870 122.474 -0.604 RESID 11 (V): HA 4.283 4.283 4.184 0.099 RESID 11 (V): CA 61.860 61.860 61.662 0.198 RESID 11 (V): CB 33.351 33.351 32.554 0.797 RESID 11 (V): H 7.814 7.814 7.620 0.194 RESID 12 (C): N 126.480 126.480 127.714 -1.234 RESID 12 (C): HA 5.454 5.454 5.326 0.128 RESID 12 (C): CA 55.354 55.354 58.085 -2.731 RESID 12 (C): CB 47.049 47.049 26.491 20.558 RESID 12 (C): H 9.114 9.114 9.022 0.092 RESID 13 (R): N 123.800 123.800 125.603 -1.803 RESID 13 (R): HA 4.691 4.691 4.804 -0.113 RESID 13 (R): CA 55.050 55.050 54.986 0.064 RESID 13 (R): CB 32.296 32.296 34.371 -2.075 RESID 13 (R): H 8.733 8.733 9.291 -0.558 RESID 14 (C): N 124.240 124.240 123.878 0.362 RESID 14 (C): HA 5.566 5.566 5.027 0.539 RESID 14 (C): CA 55.556 55.556 58.315 -2.759 RESID 14 (C): CB 48.567 48.567 26.976 21.591 RESID 14 (C): H 9.180 9.180 8.882 0.298 RESID 15 (V): N 123.340 123.340 126.198 -2.858 RESID 15 (V): HA 4.324 4.324 4.394 -0.070 RESID 15 (V): CA 61.810 61.810 61.366 0.444 RESID 15 (V): CB 34.339 34.339 34.194 0.145 RESID 15 (V): H 8.703 8.703 9.222 -0.519 RESID 16 (C): N 127.520 127.520 127.210 0.310 RESID 16 (C): HA 5.597 5.597 5.256 0.341 RESID 16 (C): CA 55.286 55.286 57.851 -2.565 RESID 16 (C): CB 48.201 48.201 27.390 20.811 RESID 16 (C): H 9.150 9.150 8.983 0.167 RESID 17 (R): N 123.350 123.350 125.779 -2.429 RESID 17 (R): HA 4.523 4.523 4.548 -0.025 RESID 17 (R): CA 55.508 55.508 56.149 -0.641 RESID 17 (R): CB 32.715 32.715 33.427 -0.712 RESID 17 (R): H 8.696 8.696 9.078 -0.382 N HA C CA CB H RESID 3 (C): -1.898 0.230 ----- -2.790 20.320 0.112 RESID 4 (R): -1.878 -0.102 ----- -0.159 -2.259 -0.462 RESID 5 (C): 0.317 0.218 ----- -2.554 21.049 0.428 RESID 6 (V): -1.281 -0.117 ----- 0.917 -1.352 -0.619 RESID 7 (C): 1.963 0.308 ----- -2.740 20.093 0.325 RESID 8 (R): -2.370 0.018 ----- -0.149 0.111 -0.455 RESID 9 (R): ----- -0.136 ----- 0.539 -0.304 0.262 RESID 10 (G): 0.184 ----- ----- 0.359 ----- 0.249 RESID 11 (V): -0.604 0.099 ----- 0.198 0.797 0.194 RESID 12 (C): -1.234 0.128 ----- -2.731 20.558 0.092 RESID 13 (R): -1.803 -0.113 ----- 0.064 -2.075 -0.558 RESID 14 (C): 0.362 0.539 ----- -2.759 21.591 0.298 RESID 15 (V): -2.858 -0.070 ----- 0.444 0.145 -0.519 RESID 16 (C): 0.310 0.341 ----- -2.565 20.811 0.167 RESID 17 (R): -2.429 -0.025 ----- -0.641 -0.712 -0.382 DATA CS_STAT_INFO N RMS: 1.617 ppm Count: 15 Average Difference: 0.960 +/- 1.346 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 17 Average Difference: -0.119 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.686 ppm Count: 16 Average Difference: 0.924 +/- 1.456 ppm DATA CS_STAT_INFO CB RMS: 13.154 ppm Count: 15 Average Difference: -8.001 +/- 10.808 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 16 Average Difference: 0.044 +/- 0.376 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.870 121.870 123.368 -1.498 RESID 2 (V): HA 4.283 4.283 4.131 0.152 RESID 2 (V): CA 61.860 61.860 62.527 -0.667 RESID 2 (V): CB 33.351 33.351 32.203 1.148 RESID 2 (V): H 7.814 7.814 7.739 0.075 RESID 3 (C): N 126.480 126.480 128.841 -2.361 RESID 3 (C): HA 5.454 5.454 5.061 0.393 RESID 3 (C): CA 55.354 55.354 57.878 -2.524 RESID 3 (C): CB 47.049 47.049 27.310 19.739 RESID 3 (C): H 9.114 9.114 8.868 0.246 RESID 4 (R): N 123.800 123.800 124.012 -0.212 RESID 4 (R): HA 4.691 4.691 4.760 -0.069 RESID 4 (R): CA 55.050 55.050 54.036 1.014 RESID 4 (R): CB 32.296 32.296 32.824 -0.528 RESID 4 (R): H 8.733 8.733 9.225 -0.492 RESID 5 (C): N 124.240 124.240 122.804 1.436 RESID 5 (C): HA 5.566 5.566 5.214 0.352 RESID 5 (C): CA 55.556 55.556 57.456 -1.900 RESID 5 (C): CB 48.567 48.567 28.369 20.198 RESID 5 (C): H 9.180 9.180 8.712 0.468 RESID 6 (V): N 123.340 123.340 123.084 0.256 RESID 6 (V): HA 4.324 4.324 4.513 -0.189 RESID 6 (V): CA 61.810 61.810 61.207 0.603 RESID 6 (V): CB 34.339 34.339 35.344 -1.005 RESID 6 (V): H 8.703 8.703 9.107 -0.404 RESID 7 (C): N 127.520 127.520 126.489 1.031 RESID 7 (C): HA 5.597 5.597 5.233 0.364 RESID 7 (C): CA 55.286 55.286 57.479 -2.193 RESID 7 (C): CB 48.201 48.201 27.449 20.752 RESID 7 (C): H 9.150 9.150 8.557 0.593 RESID 8 (R): N 123.350 123.350 124.802 -1.452 RESID 8 (R): HA 4.523 4.523 4.540 -0.017 RESID 8 (R): CA 55.508 55.508 55.598 -0.090 RESID 8 (R): CB 32.715 32.715 32.683 0.032 RESID 8 (R): H 8.696 8.696 9.127 -0.431 RESID 9 (R): HA 3.920 3.920 4.047 -0.127 RESID 9 (R): CA 56.983 56.983 56.710 0.273 RESID 9 (R): CB 28.096 28.096 28.981 -0.885 RESID 9 (R): H 9.600 9.600 9.301 0.299 RESID 10 (G): N 104.380 104.380 103.729 0.651 RESID 10 (G): CA 45.257 45.257 44.894 0.363 RESID 10 (G): H 8.693 8.693 8.218 0.475 RESID 11 (V): N 121.870 121.870 121.560 0.310 RESID 11 (V): HA 4.283 4.283 4.263 0.020 RESID 11 (V): CA 61.860 61.860 61.214 0.646 RESID 11 (V): CB 33.351 33.351 33.519 -0.168 RESID 11 (V): H 7.814 7.814 7.607 0.207 RESID 12 (C): N 126.480 126.480 127.917 -1.437 RESID 12 (C): HA 5.454 5.454 5.143 0.311 RESID 12 (C): CA 55.354 55.354 58.427 -3.073 RESID 12 (C): CB 47.049 47.049 26.635 20.414 RESID 12 (C): H 9.114 9.114 9.004 0.110 RESID 13 (R): N 123.800 123.800 124.517 -0.717 RESID 13 (R): HA 4.691 4.691 4.763 -0.072 RESID 13 (R): CA 55.050 55.050 53.451 1.599 RESID 13 (R): CB 32.296 32.296 33.396 -1.100 RESID 13 (R): H 8.733 8.733 9.281 -0.548 RESID 14 (C): N 124.240 124.240 121.745 2.495 RESID 14 (C): HA 5.566 5.566 5.025 0.541 RESID 14 (C): CA 55.556 55.556 58.287 -2.731 RESID 14 (C): CB 48.567 48.567 27.738 20.829 RESID 14 (C): H 9.180 9.180 8.749 0.431 RESID 15 (V): N 123.340 123.340 125.695 -2.355 RESID 15 (V): HA 4.324 4.324 4.369 -0.045 RESID 15 (V): CA 61.810 61.810 61.206 0.604 RESID 15 (V): CB 34.339 34.339 33.806 0.533 RESID 15 (V): H 8.703 8.703 9.143 -0.440 RESID 16 (C): N 127.520 127.520 126.432 1.088 RESID 16 (C): HA 5.597 5.597 5.124 0.473 RESID 16 (C): CA 55.286 55.286 58.008 -2.722 RESID 16 (C): CB 48.201 48.201 28.185 20.016 RESID 16 (C): H 9.150 9.150 8.906 0.244 RESID 17 (R): N 123.350 123.350 125.395 -2.045 RESID 17 (R): HA 4.523 4.523 4.592 -0.069 RESID 17 (R): CA 55.508 55.508 54.887 0.621 RESID 17 (R): CB 32.715 32.715 31.854 0.861 RESID 17 (R): H 8.696 8.696 9.131 -0.435 N HA C CA CB H RESID 3 (C): -2.361 0.393 ----- -2.524 19.739 0.246 RESID 4 (R): -0.212 -0.069 ----- 1.014 -0.528 -0.492 RESID 5 (C): 1.436 0.352 ----- -1.900 20.198 0.468 RESID 6 (V): 0.256 -0.189 ----- 0.603 -1.005 -0.404 RESID 7 (C): 1.031 0.364 ----- -2.193 20.752 0.593 RESID 8 (R): -1.452 -0.017 ----- -0.090 0.032 -0.431 RESID 9 (R): ----- -0.127 ----- 0.273 -0.885 0.299 RESID 10 (G): 0.651 ----- ----- 0.363 ----- 0.475 RESID 11 (V): 0.310 0.020 ----- 0.646 -0.168 0.207 RESID 12 (C): -1.437 0.311 ----- -3.073 20.414 0.110 RESID 13 (R): -0.717 -0.072 ----- 1.599 -1.100 -0.548 RESID 14 (C): 2.495 0.541 ----- -2.731 20.829 0.431 RESID 15 (V): -2.355 -0.045 ----- 0.604 0.533 -0.440 RESID 16 (C): 1.088 0.473 ----- -2.722 20.016 0.244 RESID 17 (R): -2.045 -0.069 ----- 0.621 0.861 -0.435 DATA CS_STAT_INFO N RMS: 1.492 ppm Count: 15 Average Difference: 0.321 +/- 1.508 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 17 Average Difference: -0.154 +/- 0.258 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: 1.675 ppm Count: 16 Average Difference: 0.636 +/- 1.600 ppm DATA CS_STAT_INFO CB RMS: 12.872 ppm Count: 15 Average Difference: -8.056 +/- 10.391 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 16 Average Difference: -0.025 +/- 0.410 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.870 121.870 123.506 -1.636 RESID 2 (V): HA 4.283 4.283 4.211 0.072 RESID 2 (V): CA 61.860 61.860 62.826 -0.966 RESID 2 (V): CB 33.351 33.351 32.137 1.214 RESID 2 (V): H 7.814 7.814 7.697 0.117 RESID 3 (C): N 126.480 126.480 127.662 -1.182 RESID 3 (C): HA 5.454 5.454 5.244 0.210 RESID 3 (C): CA 55.354 55.354 57.997 -2.643 RESID 3 (C): CB 47.049 47.049 28.572 18.477 RESID 3 (C): H 9.114 9.114 8.993 0.121 RESID 4 (R): N 123.800 123.800 124.184 -0.384 RESID 4 (R): HA 4.691 4.691 4.762 -0.071 RESID 4 (R): CA 55.050 55.050 54.864 0.186 RESID 4 (R): CB 32.296 32.296 32.756 -0.460 RESID 4 (R): H 8.733 8.733 9.077 -0.344 RESID 5 (C): N 124.240 124.240 123.647 0.593 RESID 5 (C): HA 5.566 5.566 5.461 0.105 RESID 5 (C): CA 55.556 55.556 57.481 -1.925 RESID 5 (C): CB 48.567 48.567 28.402 20.165 RESID 5 (C): H 9.180 9.180 8.781 0.399 RESID 6 (V): N 123.340 123.340 123.742 -0.402 RESID 6 (V): HA 4.324 4.324 4.426 -0.102 RESID 6 (V): CA 61.810 61.810 61.351 0.459 RESID 6 (V): CB 34.339 34.339 35.450 -1.111 RESID 6 (V): H 8.703 8.703 9.049 -0.346 RESID 7 (C): N 127.520 127.520 124.149 3.371 RESID 7 (C): HA 5.597 5.597 5.336 0.261 RESID 7 (C): CA 55.286 55.286 57.794 -2.508 RESID 7 (C): CB 48.201 48.201 27.888 20.313 RESID 7 (C): H 9.150 9.150 8.559 0.591 RESID 8 (R): N 123.350 123.350 124.948 -1.598 RESID 8 (R): HA 4.523 4.523 4.514 0.009 RESID 8 (R): CA 55.508 55.508 54.992 0.516 RESID 8 (R): CB 32.715 32.715 31.966 0.749 RESID 8 (R): H 8.696 8.696 9.209 -0.513 RESID 9 (R): HA 3.920 3.920 4.023 -0.103 RESID 9 (R): CA 56.983 56.983 56.443 0.540 RESID 9 (R): CB 28.096 28.096 28.504 -0.408 RESID 9 (R): H 9.600 9.600 9.269 0.331 RESID 10 (G): N 104.380 104.380 103.667 0.713 RESID 10 (G): CA 45.257 45.257 44.869 0.388 RESID 10 (G): H 8.693 8.693 8.419 0.274 RESID 11 (V): N 121.870 121.870 123.193 -1.323 RESID 11 (V): HA 4.283 4.283 4.247 0.036 RESID 11 (V): CA 61.860 61.860 62.131 -0.271 RESID 11 (V): CB 33.351 33.351 32.129 1.222 RESID 11 (V): H 7.814 7.814 7.580 0.234 RESID 12 (C): N 126.480 126.480 128.078 -1.598 RESID 12 (C): HA 5.454 5.454 4.995 0.459 RESID 12 (C): CA 55.354 55.354 58.324 -2.970 RESID 12 (C): CB 47.049 47.049 26.609 20.440 RESID 12 (C): H 9.114 9.114 9.031 0.083 RESID 13 (R): N 123.800 123.800 125.644 -1.844 RESID 13 (R): HA 4.691 4.691 4.800 -0.109 RESID 13 (R): CA 55.050 55.050 55.322 -0.272 RESID 13 (R): CB 32.296 32.296 34.211 -1.915 RESID 13 (R): H 8.733 8.733 8.994 -0.261 RESID 14 (C): N 124.240 124.240 123.747 0.493 RESID 14 (C): HA 5.566 5.566 5.358 0.208 RESID 14 (C): CA 55.556 55.556 57.762 -2.206 RESID 14 (C): CB 48.567 48.567 28.516 20.051 RESID 14 (C): H 9.180 9.180 8.809 0.371 RESID 15 (V): N 123.340 123.340 125.756 -2.416 RESID 15 (V): HA 4.324 4.324 4.334 -0.010 RESID 15 (V): CA 61.810 61.810 61.397 0.413 RESID 15 (V): CB 34.339 34.339 32.350 1.989 RESID 15 (V): H 8.703 8.703 9.239 -0.536 RESID 16 (C): N 127.520 127.520 127.292 0.228 RESID 16 (C): HA 5.597 5.597 5.289 0.308 RESID 16 (C): CA 55.286 55.286 57.920 -2.634 RESID 16 (C): CB 48.201 48.201 28.954 19.247 RESID 16 (C): H 9.150 9.150 8.979 0.171 RESID 17 (R): N 123.350 123.350 125.368 -2.018 RESID 17 (R): HA 4.523 4.523 4.582 -0.059 RESID 17 (R): CA 55.508 55.508 55.769 -0.261 RESID 17 (R): CB 32.715 32.715 32.764 -0.049 RESID 17 (R): H 8.696 8.696 9.214 -0.518 N HA C CA CB H RESID 3 (C): -1.182 0.210 ----- -2.643 18.477 0.121 RESID 4 (R): -0.384 -0.071 ----- 0.186 -0.460 -0.344 RESID 5 (C): 0.593 0.105 ----- -1.925 20.165 0.399 RESID 6 (V): -0.402 -0.102 ----- 0.459 -1.111 -0.346 RESID 7 (C): 3.371 0.261 ----- -2.508 20.313 0.591 RESID 8 (R): -1.598 0.009 ----- 0.516 0.749 -0.513 RESID 9 (R): ----- -0.103 ----- 0.540 -0.408 0.331 RESID 10 (G): 0.713 ----- ----- 0.388 ----- 0.274 RESID 11 (V): -1.323 0.036 ----- -0.271 1.222 0.234 RESID 12 (C): -1.598 0.459 ----- -2.970 20.440 0.083 RESID 13 (R): -1.844 -0.109 ----- -0.272 -1.915 -0.261 RESID 14 (C): 0.493 0.208 ----- -2.206 20.051 0.371 RESID 15 (V): -2.416 -0.010 ----- 0.413 1.989 -0.536 RESID 16 (C): 0.228 0.308 ----- -2.634 19.247 0.171 RESID 17 (R): -2.018 -0.059 ----- -0.261 -0.049 -0.518 DATA CS_STAT_INFO N RMS: 1.572 ppm Count: 15 Average Difference: 0.600 +/- 1.504 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 17 Average Difference: -0.111 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.579 ppm Count: 16 Average Difference: 0.885 +/- 1.350 ppm DATA CS_STAT_INFO CB RMS: 12.553 ppm Count: 15 Average Difference: -7.995 +/- 10.018 ppm DATA CS_STAT_INFO HN RMS: 0.360 ppm Count: 16 Average Difference: -0.011 +/- 0.372 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.870 121.870 122.521 -0.651 RESID 2 (V): HA 4.283 4.283 4.372 -0.089 RESID 2 (V): CA 61.860 61.860 61.573 0.287 RESID 2 (V): CB 33.351 33.351 32.938 0.413 RESID 2 (V): H 7.814 7.814 7.615 0.199 RESID 3 (C): N 126.480 126.480 127.818 -1.338 RESID 3 (C): HA 5.454 5.454 5.356 0.098 RESID 3 (C): CA 55.354 55.354 58.087 -2.733 RESID 3 (C): CB 47.049 47.049 27.126 19.923 RESID 3 (C): H 9.114 9.114 9.069 0.045 RESID 4 (R): N 123.800 123.800 125.231 -1.431 RESID 4 (R): HA 4.691 4.691 4.795 -0.104 RESID 4 (R): CA 55.050 55.050 54.924 0.126 RESID 4 (R): CB 32.296 32.296 33.663 -1.367 RESID 4 (R): H 8.733 8.733 9.157 -0.424 RESID 5 (C): N 124.240 124.240 125.113 -0.873 RESID 5 (C): HA 5.566 5.566 5.343 0.223 RESID 5 (C): CA 55.556 55.556 57.959 -2.403 RESID 5 (C): CB 48.567 48.567 27.185 21.382 RESID 5 (C): H 9.180 9.180 8.878 0.302 RESID 6 (V): N 123.340 123.340 126.425 -3.085 RESID 6 (V): HA 4.324 4.324 4.336 -0.012 RESID 6 (V): CA 61.810 61.810 61.322 0.488 RESID 6 (V): CB 34.339 34.339 32.958 1.381 RESID 6 (V): H 8.703 8.703 9.260 -0.557 RESID 7 (C): N 127.520 127.520 126.824 0.696 RESID 7 (C): HA 5.597 5.597 5.288 0.309 RESID 7 (C): CA 55.286 55.286 57.929 -2.643 RESID 7 (C): CB 48.201 48.201 28.648 19.553 RESID 7 (C): H 9.150 9.150 8.958 0.192 RESID 8 (R): N 123.350 123.350 124.894 -1.544 RESID 8 (R): HA 4.523 4.523 4.509 0.014 RESID 8 (R): CA 55.508 55.508 55.801 -0.293 RESID 8 (R): CB 32.715 32.715 32.532 0.183 RESID 8 (R): H 8.696 8.696 9.229 -0.533 RESID 9 (R): HA 3.920 3.920 4.040 -0.120 RESID 9 (R): CA 56.983 56.983 56.444 0.539 RESID 9 (R): CB 28.096 28.096 28.486 -0.390 RESID 9 (R): H 9.600 9.600 9.190 0.410 RESID 10 (G): N 104.380 104.380 103.281 1.099 RESID 10 (G): CA 45.257 45.257 44.818 0.439 RESID 10 (G): H 8.693 8.693 8.224 0.469 RESID 11 (V): N 121.870 121.870 121.532 0.338 RESID 11 (V): HA 4.283 4.283 4.287 -0.004 RESID 11 (V): CA 61.860 61.860 61.452 0.408 RESID 11 (V): CB 33.351 33.351 33.724 -0.373 RESID 11 (V): H 7.814 7.814 7.705 0.109 RESID 12 (C): N 126.480 126.480 126.106 0.374 RESID 12 (C): HA 5.454 5.454 5.403 0.051 RESID 12 (C): CA 55.354 55.354 57.961 -2.607 RESID 12 (C): CB 47.049 47.049 28.404 18.645 RESID 12 (C): H 9.114 9.114 8.881 0.233 RESID 13 (R): N 123.800 123.800 124.634 -0.834 RESID 13 (R): HA 4.691 4.691 4.744 -0.053 RESID 13 (R): CA 55.050 55.050 54.319 0.731 RESID 13 (R): CB 32.296 32.296 32.204 0.092 RESID 13 (R): H 8.733 8.733 9.224 -0.491 RESID 14 (C): N 124.240 124.240 124.886 -0.646 RESID 14 (C): HA 5.566 5.566 5.259 0.307 RESID 14 (C): CA 55.556 55.556 58.340 -2.784 RESID 14 (C): CB 48.567 48.567 27.147 21.420 RESID 14 (C): H 9.180 9.180 8.890 0.290 RESID 15 (V): N 123.340 123.340 125.845 -2.505 RESID 15 (V): HA 4.324 4.324 4.443 -0.119 RESID 15 (V): CA 61.810 61.810 61.226 0.584 RESID 15 (V): CB 34.339 34.339 35.647 -1.308 RESID 15 (V): H 8.703 8.703 9.253 -0.550 RESID 16 (C): N 127.520 127.520 125.338 2.182 RESID 16 (C): HA 5.597 5.597 5.328 0.269 RESID 16 (C): CA 55.286 55.286 57.752 -2.466 RESID 16 (C): CB 48.201 48.201 28.359 19.842 RESID 16 (C): H 9.150 9.150 8.805 0.345 RESID 17 (R): N 123.350 123.350 125.167 -1.817 RESID 17 (R): HA 4.523 4.523 4.573 -0.050 RESID 17 (R): CA 55.508 55.508 56.030 -0.522 RESID 17 (R): CB 32.715 32.715 33.278 -0.562 RESID 17 (R): H 8.696 8.696 9.193 -0.497 N HA C CA CB H RESID 3 (C): -1.338 0.098 ----- -2.733 19.923 0.045 RESID 4 (R): -1.431 -0.104 ----- 0.126 -1.367 -0.424 RESID 5 (C): -0.873 0.223 ----- -2.403 21.382 0.302 RESID 6 (V): -3.085 -0.012 ----- 0.488 1.381 -0.557 RESID 7 (C): 0.696 0.309 ----- -2.643 19.553 0.192 RESID 8 (R): -1.544 0.014 ----- -0.293 0.183 -0.533 RESID 9 (R): ----- -0.120 ----- 0.539 -0.390 0.410 RESID 10 (G): 1.099 ----- ----- 0.439 ----- 0.469 RESID 11 (V): 0.338 -0.004 ----- 0.408 -0.373 0.109 RESID 12 (C): 0.374 0.051 ----- -2.607 18.645 0.233 RESID 13 (R): -0.834 -0.053 ----- 0.731 0.092 -0.491 RESID 14 (C): -0.646 0.307 ----- -2.784 21.420 0.290 RESID 15 (V): -2.505 -0.119 ----- 0.584 -1.308 -0.550 RESID 16 (C): 2.182 0.269 ----- -2.466 19.842 0.345 RESID 17 (R): -1.817 -0.050 ----- -0.522 -0.562 -0.497 DATA CS_STAT_INFO N RMS: 1.513 ppm Count: 15 Average Difference: 0.669 +/- 1.404 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 17 Average Difference: -0.081 +/- 0.201 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: 1.641 ppm Count: 16 Average Difference: 0.803 +/- 1.478 ppm DATA CS_STAT_INFO CB RMS: 12.762 ppm Count: 15 Average Difference: -7.922 +/- 10.356 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 16 Average Difference: 0.029 +/- 0.398 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.870 121.870 123.274 -1.404 RESID 2 (V): HA 4.283 4.283 4.359 -0.076 RESID 2 (V): CA 61.860 61.860 61.501 0.360 RESID 2 (V): CB 33.351 33.351 31.623 1.728 RESID 2 (V): H 7.814 7.814 7.710 0.104 RESID 3 (C): N 126.480 126.480 127.470 -0.990 RESID 3 (C): HA 5.454 5.454 5.270 0.184 RESID 3 (C): CA 55.354 55.354 58.090 -2.736 RESID 3 (C): CB 47.049 47.049 29.197 17.852 RESID 3 (C): H 9.114 9.114 8.980 0.134 RESID 4 (R): N 123.800 123.800 123.028 0.772 RESID 4 (R): HA 4.691 4.691 4.765 -0.074 RESID 4 (R): CA 55.050 55.050 54.849 0.201 RESID 4 (R): CB 32.296 32.296 34.166 -1.870 RESID 4 (R): H 8.733 8.733 9.173 -0.440 RESID 5 (C): N 124.240 124.240 121.675 2.565 RESID 5 (C): HA 5.566 5.566 5.000 0.566 RESID 5 (C): CA 55.556 55.556 58.383 -2.827 RESID 5 (C): CB 48.567 48.567 27.642 20.925 RESID 5 (C): H 9.180 9.180 8.822 0.358 RESID 6 (V): N 123.340 123.340 126.029 -2.689 RESID 6 (V): HA 4.324 4.324 4.358 -0.034 RESID 6 (V): CA 61.810 61.810 61.557 0.253 RESID 6 (V): CB 34.339 34.339 33.685 0.654 RESID 6 (V): H 8.703 8.703 9.176 -0.473 RESID 7 (C): N 127.520 127.520 127.188 0.332 RESID 7 (C): HA 5.597 5.597 5.242 0.355 RESID 7 (C): CA 55.286 55.286 57.859 -2.573 RESID 7 (C): CB 48.201 48.201 27.927 20.274 RESID 7 (C): H 9.150 9.150 8.990 0.160 RESID 8 (R): N 123.350 123.350 125.499 -2.149 RESID 8 (R): HA 4.523 4.523 4.521 0.002 RESID 8 (R): CA 55.508 55.508 55.646 -0.138 RESID 8 (R): CB 32.715 32.715 32.185 0.530 RESID 8 (R): H 8.696 8.696 9.164 -0.468 RESID 9 (R): HA 3.920 3.920 4.042 -0.122 RESID 9 (R): CA 56.983 56.983 56.949 0.034 RESID 9 (R): CB 28.096 28.096 28.654 -0.558 RESID 9 (R): H 9.600 9.600 9.392 0.208 RESID 10 (G): N 104.380 104.380 104.403 -0.023 RESID 10 (G): CA 45.257 45.257 44.819 0.438 RESID 10 (G): H 8.693 8.693 8.468 0.225 RESID 11 (V): N 121.870 121.870 123.182 -1.312 RESID 11 (V): HA 4.283 4.283 4.135 0.148 RESID 11 (V): CA 61.860 61.860 62.059 -0.199 RESID 11 (V): CB 33.351 33.351 32.212 1.139 RESID 11 (V): H 7.814 7.814 7.641 0.173 RESID 12 (C): N 126.480 126.480 127.637 -1.157 RESID 12 (C): HA 5.454 5.454 5.285 0.169 RESID 12 (C): CA 55.354 55.354 58.059 -2.705 RESID 12 (C): CB 47.049 47.049 27.073 19.976 RESID 12 (C): H 9.114 9.114 9.005 0.109 RESID 13 (R): N 123.800 123.800 125.513 -1.713 RESID 13 (R): HA 4.691 4.691 4.794 -0.103 RESID 13 (R): CA 55.050 55.050 55.138 -0.088 RESID 13 (R): CB 32.296 32.296 33.212 -0.916 RESID 13 (R): H 8.733 8.733 9.224 -0.491 RESID 14 (C): N 124.240 124.240 124.797 -0.557 RESID 14 (C): HA 5.566 5.566 5.378 0.188 RESID 14 (C): CA 55.556 55.556 57.995 -2.439 RESID 14 (C): CB 48.567 48.567 28.047 20.520 RESID 14 (C): H 9.180 9.180 8.871 0.309 RESID 15 (V): N 123.340 123.340 124.690 -1.350 RESID 15 (V): HA 4.324 4.324 4.452 -0.128 RESID 15 (V): CA 61.810 61.810 61.249 0.561 RESID 15 (V): CB 34.339 34.339 35.238 -0.899 RESID 15 (V): H 8.703 8.703 9.184 -0.481 RESID 16 (C): N 127.520 127.520 125.028 2.492 RESID 16 (C): HA 5.597 5.597 5.338 0.259 RESID 16 (C): CA 55.286 55.286 57.636 -2.350 RESID 16 (C): CB 48.201 48.201 29.825 18.376 RESID 16 (C): H 9.150 9.150 8.765 0.385 RESID 17 (R): N 123.350 123.350 123.875 -0.525 RESID 17 (R): HA 4.523 4.523 4.620 -0.097 RESID 17 (R): CA 55.508 55.508 55.645 -0.137 RESID 17 (R): CB 32.715 32.715 32.648 0.067 RESID 17 (R): H 8.696 8.696 9.184 -0.488 N HA C CA CB H RESID 3 (C): -0.990 0.184 ----- -2.736 17.852 0.134 RESID 4 (R): 0.772 -0.074 ----- 0.201 -1.870 -0.440 RESID 5 (C): 2.565 0.566 ----- -2.827 20.925 0.358 RESID 6 (V): -2.689 -0.034 ----- 0.253 0.654 -0.473 RESID 7 (C): 0.332 0.355 ----- -2.573 20.274 0.160 RESID 8 (R): -2.149 0.002 ----- -0.138 0.530 -0.468 RESID 9 (R): ----- -0.122 ----- 0.034 -0.558 0.208 RESID 10 (G): -0.023 ----- ----- 0.438 ----- 0.225 RESID 11 (V): -1.312 0.148 ----- -0.199 1.139 0.173 RESID 12 (C): -1.157 0.169 ----- -2.705 19.976 0.109 RESID 13 (R): -1.713 -0.103 ----- -0.088 -0.916 -0.491 RESID 14 (C): -0.557 0.188 ----- -2.439 20.520 0.309 RESID 15 (V): -1.350 -0.128 ----- 0.561 -0.899 -0.481 RESID 16 (C): 2.492 0.259 ----- -2.350 18.376 0.385 RESID 17 (R): -0.525 -0.097 ----- -0.137 0.067 -0.488 DATA CS_STAT_INFO N RMS: 1.564 ppm Count: 15 Average Difference: 0.514 +/- 1.529 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 17 Average Difference: -0.112 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.615 ppm Count: 16 Average Difference: 0.897 +/- 1.387 ppm DATA CS_STAT_INFO CB RMS: 12.479 ppm Count: 15 Average Difference: -7.853 +/- 10.038 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 16 Average Difference: 0.042 +/- 0.354 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.870 121.870 121.969 -0.099 RESID 2 (V): HA 4.283 4.283 4.387 -0.104 RESID 2 (V): CA 61.860 61.860 61.491 0.369 RESID 2 (V): CB 33.351 33.351 33.603 -0.252 RESID 2 (V): H 7.814 7.814 7.807 0.007 RESID 3 (C): N 126.480 126.480 126.753 -0.273 RESID 3 (C): HA 5.454 5.454 5.335 0.119 RESID 3 (C): CA 55.354 55.354 58.095 -2.741 RESID 3 (C): CB 47.049 47.049 27.817 19.232 RESID 3 (C): H 9.114 9.114 8.917 0.197 RESID 4 (R): N 123.800 123.800 124.439 -0.639 RESID 4 (R): HA 4.691 4.691 4.810 -0.119 RESID 4 (R): CA 55.050 55.050 55.115 -0.065 RESID 4 (R): CB 32.296 32.296 34.341 -2.045 RESID 4 (R): H 8.733 8.733 9.271 -0.538 RESID 5 (C): N 124.240 124.240 123.875 0.365 RESID 5 (C): HA 5.566 5.566 5.154 0.412 RESID 5 (C): CA 55.556 55.556 57.972 -2.416 RESID 5 (C): CB 48.567 48.567 28.061 20.506 RESID 5 (C): H 9.180 9.180 8.819 0.361 RESID 6 (V): N 123.340 123.340 126.303 -2.963 RESID 6 (V): HA 4.324 4.324 4.367 -0.043 RESID 6 (V): CA 61.810 61.810 61.220 0.590 RESID 6 (V): CB 34.339 34.339 32.709 1.630 RESID 6 (V): H 8.703 8.703 9.202 -0.499 RESID 7 (C): N 127.520 127.520 127.462 0.058 RESID 7 (C): HA 5.597 5.597 5.307 0.290 RESID 7 (C): CA 55.286 55.286 57.953 -2.667 RESID 7 (C): CB 48.201 48.201 28.828 19.373 RESID 7 (C): H 9.150 9.150 8.938 0.212 RESID 8 (R): N 123.350 123.350 125.091 -1.741 RESID 8 (R): HA 4.523 4.523 4.543 -0.020 RESID 8 (R): CA 55.508 55.508 54.852 0.656 RESID 8 (R): CB 32.715 32.715 32.150 0.565 RESID 8 (R): H 8.696 8.696 9.133 -0.437 RESID 9 (R): HA 3.920 3.920 4.020 -0.100 RESID 9 (R): CA 56.983 56.983 56.974 0.009 RESID 9 (R): CB 28.096 28.096 28.976 -0.880 RESID 9 (R): H 9.600 9.600 9.325 0.275 RESID 10 (G): N 104.380 104.380 104.125 0.255 RESID 10 (G): CA 45.257 45.257 44.801 0.456 RESID 10 (G): H 8.693 8.693 8.349 0.344 RESID 11 (V): N 121.870 121.870 123.409 -1.539 RESID 11 (V): HA 4.283 4.283 4.050 0.233 RESID 11 (V): CA 61.860 61.860 62.462 -0.602 RESID 11 (V): CB 33.351 33.351 31.944 1.407 RESID 11 (V): H 7.814 7.814 7.660 0.154 RESID 12 (C): N 126.480 126.480 127.859 -1.379 RESID 12 (C): HA 5.454 5.454 5.150 0.304 RESID 12 (C): CA 55.354 55.354 58.027 -2.673 RESID 12 (C): CB 47.049 47.049 27.708 19.341 RESID 12 (C): H 9.114 9.114 8.958 0.156 RESID 13 (R): N 123.800 123.800 124.623 -0.823 RESID 13 (R): HA 4.691 4.691 4.722 -0.031 RESID 13 (R): CA 55.050 55.050 54.669 0.381 RESID 13 (R): CB 32.296 32.296 32.087 0.209 RESID 13 (R): H 8.733 8.733 9.166 -0.433 RESID 14 (C): N 124.240 124.240 124.125 0.115 RESID 14 (C): HA 5.566 5.566 5.271 0.295 RESID 14 (C): CA 55.556 55.556 58.538 -2.982 RESID 14 (C): CB 48.567 48.567 27.266 21.301 RESID 14 (C): H 9.180 9.180 8.897 0.283 RESID 15 (V): N 123.340 123.340 125.399 -2.059 RESID 15 (V): HA 4.324 4.324 4.436 -0.112 RESID 15 (V): CA 61.810 61.810 61.244 0.566 RESID 15 (V): CB 34.339 34.339 35.860 -1.521 RESID 15 (V): H 8.703 8.703 9.266 -0.563 RESID 16 (C): N 127.520 127.520 126.172 1.348 RESID 16 (C): HA 5.597 5.597 5.448 0.149 RESID 16 (C): CA 55.286 55.286 57.635 -2.349 RESID 16 (C): CB 48.201 48.201 29.024 19.177 RESID 16 (C): H 9.150 9.150 8.811 0.339 RESID 17 (R): N 123.350 123.350 125.198 -1.848 RESID 17 (R): HA 4.523 4.523 4.688 -0.165 RESID 17 (R): CA 55.508 55.508 55.033 0.475 RESID 17 (R): CB 32.715 32.715 33.018 -0.303 RESID 17 (R): H 8.696 8.696 9.208 -0.512 N HA C CA CB H RESID 3 (C): -0.273 0.119 ----- -2.741 19.232 0.197 RESID 4 (R): -0.639 -0.119 ----- -0.065 -2.045 -0.538 RESID 5 (C): 0.365 0.412 ----- -2.416 20.506 0.361 RESID 6 (V): -2.963 -0.043 ----- 0.590 1.630 -0.499 RESID 7 (C): 0.058 0.290 ----- -2.667 19.373 0.212 RESID 8 (R): -1.741 -0.020 ----- 0.656 0.565 -0.437 RESID 9 (R): ----- -0.100 ----- 0.009 -0.880 0.275 RESID 10 (G): 0.255 ----- ----- 0.456 ----- 0.344 RESID 11 (V): -1.539 0.233 ----- -0.602 1.407 0.154 RESID 12 (C): -1.379 0.304 ----- -2.673 19.341 0.156 RESID 13 (R): -0.823 -0.031 ----- 0.381 0.209 -0.433 RESID 14 (C): 0.115 0.295 ----- -2.982 21.301 0.283 RESID 15 (V): -2.059 -0.112 ----- 0.566 -1.521 -0.563 RESID 16 (C): 1.348 0.149 ----- -2.349 19.177 0.339 RESID 17 (R): -1.848 -0.165 ----- 0.475 -0.303 -0.512 DATA CS_STAT_INFO N RMS: 1.340 ppm Count: 15 Average Difference: 0.748 +/- 1.151 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 17 Average Difference: -0.104 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.662 ppm Count: 16 Average Difference: 0.812 +/- 1.498 ppm DATA CS_STAT_INFO CB RMS: 12.580 ppm Count: 15 Average Difference: -7.849 +/- 10.175 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 16 Average Difference: 0.041 +/- 0.376 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.870 121.870 121.953 -0.083 RESID 2 (V): HA 4.283 4.283 4.365 -0.082 RESID 2 (V): CA 61.860 61.860 61.394 0.466 RESID 2 (V): CB 33.351 33.351 33.934 -0.583 RESID 2 (V): H 7.814 7.814 7.618 0.196 RESID 3 (C): N 126.480 126.480 127.365 -0.885 RESID 3 (C): HA 5.454 5.454 5.282 0.172 RESID 3 (C): CA 55.354 55.354 58.025 -2.671 RESID 3 (C): CB 47.049 47.049 27.323 19.726 RESID 3 (C): H 9.114 9.114 9.045 0.069 RESID 4 (R): N 123.800 123.800 124.843 -1.043 RESID 4 (R): HA 4.691 4.691 4.770 -0.079 RESID 4 (R): CA 55.050 55.050 54.652 0.398 RESID 4 (R): CB 32.296 32.296 33.485 -1.189 RESID 4 (R): H 8.733 8.733 9.091 -0.358 RESID 5 (C): N 124.240 124.240 122.036 2.204 RESID 5 (C): HA 5.566 5.566 5.335 0.231 RESID 5 (C): CA 55.556 55.556 58.201 -2.645 RESID 5 (C): CB 48.567 48.567 27.435 21.132 RESID 5 (C): H 9.180 9.180 8.838 0.342 RESID 6 (V): N 123.340 123.340 125.962 -2.622 RESID 6 (V): HA 4.324 4.324 4.406 -0.082 RESID 6 (V): CA 61.810 61.810 61.445 0.365 RESID 6 (V): CB 34.339 34.339 34.313 0.026 RESID 6 (V): H 8.703 8.703 9.227 -0.524 RESID 7 (C): N 127.520 127.520 126.073 1.447 RESID 7 (C): HA 5.597 5.597 5.279 0.318 RESID 7 (C): CA 55.286 55.286 57.814 -2.528 RESID 7 (C): CB 48.201 48.201 28.311 19.890 RESID 7 (C): H 9.150 9.150 8.928 0.222 RESID 8 (R): N 123.350 123.350 124.582 -1.232 RESID 8 (R): HA 4.523 4.523 4.526 -0.003 RESID 8 (R): CA 55.508 55.508 55.267 0.241 RESID 8 (R): CB 32.715 32.715 32.074 0.641 RESID 8 (R): H 8.696 8.696 9.154 -0.458 RESID 9 (R): HA 3.920 3.920 4.024 -0.104 RESID 9 (R): CA 56.983 56.983 56.728 0.255 RESID 9 (R): CB 28.096 28.096 28.881 -0.784 RESID 9 (R): H 9.600 9.600 9.274 0.326 RESID 10 (G): N 104.380 104.380 103.095 1.285 RESID 10 (G): CA 45.257 45.257 45.068 0.189 RESID 10 (G): H 8.693 8.693 8.199 0.494 RESID 11 (V): N 121.870 121.870 123.464 -1.594 RESID 11 (V): HA 4.283 4.283 4.182 0.101 RESID 11 (V): CA 61.860 61.860 62.555 -0.695 RESID 11 (V): CB 33.351 33.351 31.828 1.523 RESID 11 (V): H 7.814 7.814 7.548 0.266 RESID 12 (C): N 126.480 126.480 127.687 -1.207 RESID 12 (C): HA 5.454 5.454 5.252 0.202 RESID 12 (C): CA 55.354 55.354 57.987 -2.633 RESID 12 (C): CB 47.049 47.049 27.536 19.513 RESID 12 (C): H 9.114 9.114 8.991 0.123 RESID 13 (R): N 123.800 123.800 123.818 -0.018 RESID 13 (R): HA 4.691 4.691 4.865 -0.174 RESID 13 (R): CA 55.050 55.050 54.491 0.559 RESID 13 (R): CB 32.296 32.296 32.251 0.045 RESID 13 (R): H 8.733 8.733 9.047 -0.314 RESID 14 (C): N 124.240 124.240 121.661 2.579 RESID 14 (C): HA 5.566 5.566 5.345 0.221 RESID 14 (C): CA 55.556 55.556 58.101 -2.545 RESID 14 (C): CB 48.567 48.567 28.111 20.456 RESID 14 (C): H 9.180 9.180 8.846 0.334 RESID 15 (V): N 123.340 123.340 125.347 -2.007 RESID 15 (V): HA 4.324 4.324 4.403 -0.079 RESID 15 (V): CA 61.810 61.810 61.326 0.484 RESID 15 (V): CB 34.339 34.339 34.487 -0.148 RESID 15 (V): H 8.703 8.703 9.257 -0.554 RESID 16 (C): N 127.520 127.520 127.226 0.294 RESID 16 (C): HA 5.597 5.597 5.234 0.363 RESID 16 (C): CA 55.286 55.286 58.222 -2.936 RESID 16 (C): CB 48.201 48.201 27.425 20.776 RESID 16 (C): H 9.150 9.150 8.994 0.156 RESID 17 (R): N 123.350 123.350 126.086 -2.736 RESID 17 (R): HA 4.523 4.523 4.634 -0.111 RESID 17 (R): CA 55.508 55.508 54.113 1.395 RESID 17 (R): CB 32.715 32.715 31.927 0.787 RESID 17 (R): H 8.696 8.696 9.191 -0.495 N HA C CA CB H RESID 3 (C): -0.885 0.172 ----- -2.671 19.726 0.069 RESID 4 (R): -1.043 -0.079 ----- 0.398 -1.189 -0.358 RESID 5 (C): 2.204 0.231 ----- -2.645 21.132 0.342 RESID 6 (V): -2.622 -0.082 ----- 0.365 0.026 -0.524 RESID 7 (C): 1.447 0.318 ----- -2.528 19.890 0.222 RESID 8 (R): -1.232 -0.003 ----- 0.241 0.641 -0.458 RESID 9 (R): ----- -0.104 ----- 0.255 -0.784 0.326 RESID 10 (G): 1.285 ----- ----- 0.189 ----- 0.494 RESID 11 (V): -1.594 0.101 ----- -0.695 1.523 0.266 RESID 12 (C): -1.207 0.202 ----- -2.633 19.513 0.123 RESID 13 (R): -0.018 -0.174 ----- 0.559 0.045 -0.314 RESID 14 (C): 2.579 0.221 ----- -2.545 20.456 0.334 RESID 15 (V): -2.007 -0.079 ----- 0.484 -0.148 -0.554 RESID 16 (C): 0.294 0.363 ----- -2.936 20.776 0.156 RESID 17 (R): -2.736 -0.111 ----- 1.395 0.787 -0.495 DATA CS_STAT_INFO N RMS: 1.656 ppm Count: 15 Average Difference: 0.375 +/- 1.669 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 17 Average Difference: -0.090 +/- 0.213 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: 1.699 ppm Count: 16 Average Difference: 0.769 +/- 1.565 ppm DATA CS_STAT_INFO CB RMS: 12.827 ppm Count: 15 Average Difference: -8.121 +/- 10.277 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 16 Average Difference: 0.011 +/- 0.369 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.870 121.870 122.739 -0.869 RESID 2 (V): HA 4.283 4.283 4.343 -0.060 RESID 2 (V): CA 61.860 61.860 61.954 -0.094 RESID 2 (V): CB 33.351 33.351 32.818 0.533 RESID 2 (V): H 7.814 7.814 7.625 0.189 RESID 3 (C): N 126.480 126.480 127.611 -1.131 RESID 3 (C): HA 5.454 5.454 5.244 0.210 RESID 3 (C): CA 55.354 55.354 58.069 -2.715 RESID 3 (C): CB 47.049 47.049 27.977 19.072 RESID 3 (C): H 9.114 9.114 9.081 0.033 RESID 4 (R): N 123.800 123.800 125.381 -1.581 RESID 4 (R): HA 4.691 4.691 4.776 -0.085 RESID 4 (R): CA 55.050 55.050 55.099 -0.049 RESID 4 (R): CB 32.296 32.296 32.344 -0.048 RESID 4 (R): H 8.733 8.733 9.267 -0.534 RESID 5 (C): N 124.240 124.240 126.177 -1.937 RESID 5 (C): HA 5.566 5.566 5.643 -0.077 RESID 5 (C): CA 55.556 55.556 57.558 -2.002 RESID 5 (C): CB 48.567 48.567 28.331 20.236 RESID 5 (C): H 9.180 9.180 8.804 0.376 RESID 6 (V): N 123.340 123.340 123.345 -0.005 RESID 6 (V): HA 4.324 4.324 4.569 -0.245 RESID 6 (V): CA 61.810 61.810 60.564 1.246 RESID 6 (V): CB 34.339 34.339 35.551 -1.212 RESID 6 (V): H 8.703 8.703 9.244 -0.541 RESID 7 (C): N 127.520 127.520 126.479 1.041 RESID 7 (C): HA 5.597 5.597 5.082 0.515 RESID 7 (C): CA 55.286 55.286 57.676 -2.390 RESID 7 (C): CB 48.201 48.201 27.269 20.932 RESID 7 (C): H 9.150 9.150 8.644 0.506 RESID 8 (R): N 123.350 123.350 126.286 -2.936 RESID 8 (R): HA 4.523 4.523 4.471 0.052 RESID 8 (R): CA 55.508 55.508 54.117 1.391 RESID 8 (R): CB 32.715 32.715 30.431 2.284 RESID 8 (R): H 8.696 8.696 9.198 -0.502 RESID 9 (R): HA 3.920 3.920 4.009 -0.089 RESID 9 (R): CA 56.983 56.983 56.198 0.785 RESID 9 (R): CB 28.096 28.096 28.294 -0.198 RESID 9 (R): H 9.600 9.600 9.314 0.286 RESID 10 (G): N 104.380 104.380 104.300 0.080 RESID 10 (G): CA 45.257 45.257 44.924 0.333 RESID 10 (G): H 8.693 8.693 8.567 0.126 RESID 11 (V): N 121.870 121.870 123.477 -1.607 RESID 11 (V): HA 4.283 4.283 4.259 0.024 RESID 11 (V): CA 61.860 61.860 62.043 -0.183 RESID 11 (V): CB 33.351 33.351 31.851 1.500 RESID 11 (V): H 7.814 7.814 7.555 0.259 RESID 12 (C): N 126.480 126.480 128.042 -1.562 RESID 12 (C): HA 5.454 5.454 5.338 0.116 RESID 12 (C): CA 55.354 55.354 57.935 -2.581 RESID 12 (C): CB 47.049 47.049 26.907 20.142 RESID 12 (C): H 9.114 9.114 9.021 0.093 RESID 13 (R): N 123.800 123.800 124.055 -0.255 RESID 13 (R): HA 4.691 4.691 4.857 -0.166 RESID 13 (R): CA 55.050 55.050 54.420 0.630 RESID 13 (R): CB 32.296 32.296 32.239 0.057 RESID 13 (R): H 8.733 8.733 9.158 -0.425 RESID 14 (C): N 124.240 124.240 122.271 1.969 RESID 14 (C): HA 5.566 5.566 5.223 0.343 RESID 14 (C): CA 55.556 55.556 58.283 -2.727 RESID 14 (C): CB 48.567 48.567 28.004 20.563 RESID 14 (C): H 9.180 9.180 8.798 0.382 RESID 15 (V): N 123.340 123.340 125.849 -2.509 RESID 15 (V): HA 4.324 4.324 4.414 -0.090 RESID 15 (V): CA 61.810 61.810 61.415 0.395 RESID 15 (V): CB 34.339 34.339 34.952 -0.613 RESID 15 (V): H 8.703 8.703 9.047 -0.344 RESID 16 (C): N 127.520 127.520 126.374 1.146 RESID 16 (C): HA 5.597 5.597 5.482 0.115 RESID 16 (C): CA 55.286 55.286 57.681 -2.395 RESID 16 (C): CB 48.201 48.201 29.338 18.863 RESID 16 (C): H 9.150 9.150 8.845 0.305 RESID 17 (R): N 123.350 123.350 124.576 -1.226 RESID 17 (R): HA 4.523 4.523 4.613 -0.090 RESID 17 (R): CA 55.508 55.508 55.868 -0.360 RESID 17 (R): CB 32.715 32.715 33.383 -0.668 RESID 17 (R): H 8.696 8.696 9.223 -0.527 N HA C CA CB H RESID 3 (C): -1.131 0.210 ----- -2.715 19.072 0.033 RESID 4 (R): -1.581 -0.085 ----- -0.049 -0.048 -0.534 RESID 5 (C): -1.937 -0.077 ----- -2.002 20.236 0.376 RESID 6 (V): -0.005 -0.245 ----- 1.246 -1.212 -0.541 RESID 7 (C): 1.041 0.515 ----- -2.390 20.932 0.506 RESID 8 (R): -2.936 0.052 ----- 1.391 2.284 -0.502 RESID 9 (R): ----- -0.089 ----- 0.785 -0.198 0.286 RESID 10 (G): 0.080 ----- ----- 0.333 ----- 0.126 RESID 11 (V): -1.607 0.024 ----- -0.183 1.500 0.259 RESID 12 (C): -1.562 0.116 ----- -2.581 20.142 0.093 RESID 13 (R): -0.255 -0.166 ----- 0.630 0.057 -0.425 RESID 14 (C): 1.969 0.343 ----- -2.727 20.563 0.382 RESID 15 (V): -2.509 -0.090 ----- 0.395 -0.613 -0.344 RESID 16 (C): 1.146 0.115 ----- -2.395 18.863 0.305 RESID 17 (R): -1.226 -0.090 ----- -0.360 -0.668 -0.527 DATA CS_STAT_INFO N RMS: 1.551 ppm Count: 15 Average Difference: 0.759 +/- 1.400 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 17 Average Difference: -0.069 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.618 ppm Count: 16 Average Difference: 0.670 +/- 1.521 ppm DATA CS_STAT_INFO CB RMS: 12.664 ppm Count: 15 Average Difference: -8.096 +/- 10.080 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 16 Average Difference: 0.020 +/- 0.387 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.870 121.870 123.303 -1.433 RESID 2 (V): HA 4.283 4.283 4.324 -0.041 RESID 2 (V): CA 61.860 61.860 61.539 0.321 RESID 2 (V): CB 33.351 33.351 31.317 2.034 RESID 2 (V): H 7.814 7.814 7.721 0.093 RESID 3 (C): N 126.480 126.480 128.059 -1.579 RESID 3 (C): HA 5.454 5.454 5.191 0.263 RESID 3 (C): CA 55.354 55.354 58.129 -2.775 RESID 3 (C): CB 47.049 47.049 28.029 19.020 RESID 3 (C): H 9.114 9.114 8.935 0.179 RESID 4 (R): N 123.800 123.800 125.034 -1.234 RESID 4 (R): HA 4.691 4.691 4.734 -0.043 RESID 4 (R): CA 55.050 55.050 54.829 0.221 RESID 4 (R): CB 32.296 32.296 31.931 0.365 RESID 4 (R): H 8.733 8.733 9.121 -0.388 RESID 5 (C): N 124.240 124.240 124.459 -0.219 RESID 5 (C): HA 5.566 5.566 5.587 -0.021 RESID 5 (C): CA 55.556 55.556 57.578 -2.022 RESID 5 (C): CB 48.567 48.567 28.878 19.689 RESID 5 (C): H 9.180 9.180 8.800 0.380 RESID 6 (V): N 123.340 123.340 123.775 -0.435 RESID 6 (V): HA 4.324 4.324 4.554 -0.230 RESID 6 (V): CA 61.810 61.810 61.062 0.748 RESID 6 (V): CB 34.339 34.339 35.148 -0.809 RESID 6 (V): H 8.703 8.703 9.191 -0.488 RESID 7 (C): N 127.520 127.520 126.160 1.360 RESID 7 (C): HA 5.597 5.597 5.364 0.233 RESID 7 (C): CA 55.286 55.286 57.347 -2.062 RESID 7 (C): CB 48.201 48.201 28.719 19.482 RESID 7 (C): H 9.150 9.150 8.543 0.607 RESID 8 (R): N 123.350 123.350 124.399 -1.049 RESID 8 (R): HA 4.523 4.523 4.526 -0.003 RESID 8 (R): CA 55.508 55.508 56.153 -0.645 RESID 8 (R): CB 32.715 32.715 32.235 0.480 RESID 8 (R): H 8.696 8.696 9.139 -0.443 RESID 9 (R): HA 3.920 3.920 4.044 -0.124 RESID 9 (R): CA 56.983 56.983 56.795 0.188 RESID 9 (R): CB 28.096 28.096 28.627 -0.530 RESID 9 (R): H 9.600 9.600 9.296 0.304 RESID 10 (G): N 104.380 104.380 104.217 0.163 RESID 10 (G): CA 45.257 45.257 44.796 0.461 RESID 10 (G): H 8.693 8.693 8.498 0.195 RESID 11 (V): N 121.870 121.870 122.927 -1.057 RESID 11 (V): HA 4.283 4.283 4.156 0.127 RESID 11 (V): CA 61.860 61.860 61.991 -0.131 RESID 11 (V): CB 33.351 33.351 32.148 1.203 RESID 11 (V): H 7.814 7.814 7.624 0.190 RESID 12 (C): N 126.480 126.480 127.776 -1.296 RESID 12 (C): HA 5.454 5.454 5.305 0.149 RESID 12 (C): CA 55.354 55.354 57.960 -2.606 RESID 12 (C): CB 47.049 47.049 27.662 19.387 RESID 12 (C): H 9.114 9.114 9.011 0.102 RESID 13 (R): N 123.800 123.800 124.629 -0.829 RESID 13 (R): HA 4.691 4.691 4.798 -0.107 RESID 13 (R): CA 55.050 55.050 54.776 0.274 RESID 13 (R): CB 32.296 32.296 33.435 -1.139 RESID 13 (R): H 8.733 8.733 9.291 -0.558 RESID 14 (C): N 124.240 124.240 121.328 2.912 RESID 14 (C): HA 5.566 5.566 5.448 0.118 RESID 14 (C): CA 55.556 55.556 58.009 -2.453 RESID 14 (C): CB 48.567 48.567 29.153 19.414 RESID 14 (C): H 9.180 9.180 8.831 0.349 RESID 15 (V): N 123.340 123.340 125.287 -1.947 RESID 15 (V): HA 4.324 4.324 4.412 -0.088 RESID 15 (V): CA 61.810 61.810 61.433 0.377 RESID 15 (V): CB 34.339 34.339 34.158 0.181 RESID 15 (V): H 8.703 8.703 9.076 -0.373 RESID 16 (C): N 127.520 127.520 127.130 0.390 RESID 16 (C): HA 5.597 5.597 5.269 0.328 RESID 16 (C): CA 55.286 55.286 57.718 -2.432 RESID 16 (C): CB 48.201 48.201 28.233 19.968 RESID 16 (C): H 9.150 9.150 8.946 0.204 RESID 17 (R): N 123.350 123.350 125.331 -1.981 RESID 17 (R): HA 4.523 4.523 4.576 -0.053 RESID 17 (R): CA 55.508 55.508 56.015 -0.507 RESID 17 (R): CB 32.715 32.715 33.050 -0.335 RESID 17 (R): H 8.696 8.696 9.102 -0.406 N HA C CA CB H RESID 3 (C): -1.579 0.263 ----- -2.775 19.020 0.179 RESID 4 (R): -1.234 -0.043 ----- 0.221 0.365 -0.388 RESID 5 (C): -0.219 -0.021 ----- -2.022 19.689 0.380 RESID 6 (V): -0.435 -0.230 ----- 0.748 -0.809 -0.488 RESID 7 (C): 1.360 0.233 ----- -2.062 19.482 0.607 RESID 8 (R): -1.049 -0.003 ----- -0.645 0.480 -0.443 RESID 9 (R): ----- -0.124 ----- 0.188 -0.530 0.304 RESID 10 (G): 0.163 ----- ----- 0.461 ----- 0.195 RESID 11 (V): -1.057 0.127 ----- -0.131 1.203 0.190 RESID 12 (C): -1.296 0.149 ----- -2.606 19.387 0.102 RESID 13 (R): -0.829 -0.107 ----- 0.274 -1.139 -0.558 RESID 14 (C): 2.912 0.118 ----- -2.453 19.414 0.349 RESID 15 (V): -1.947 -0.088 ----- 0.377 0.181 -0.373 RESID 16 (C): 0.390 0.328 ----- -2.432 19.968 0.204 RESID 17 (R): -1.981 -0.053 ----- -0.507 -0.335 -0.406 DATA CS_STAT_INFO N RMS: 1.393 ppm Count: 15 Average Difference: 0.549 +/- 1.325 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 17 Average Difference: -0.069 +/- 0.206 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: 1.513 ppm Count: 16 Average Difference: 0.815 +/- 1.316 ppm DATA CS_STAT_INFO CB RMS: 12.353 ppm Count: 15 Average Difference: -7.894 +/- 9.835 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 16 Average Difference: 0.003 +/- 0.374 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.870 121.870 122.455 -0.585 RESID 2 (V): HA 4.283 4.283 4.336 -0.053 RESID 2 (V): CA 61.860 61.860 61.704 0.156 RESID 2 (V): CB 33.351 33.351 33.097 0.254 RESID 2 (V): H 7.814 7.814 7.589 0.225 RESID 3 (C): N 126.480 126.480 128.019 -1.539 RESID 3 (C): HA 5.454 5.454 5.229 0.225 RESID 3 (C): CA 55.354 55.354 57.981 -2.627 RESID 3 (C): CB 47.049 47.049 27.327 19.722 RESID 3 (C): H 9.114 9.114 8.855 0.259 RESID 4 (R): N 123.800 123.800 125.645 -1.845 RESID 4 (R): HA 4.691 4.691 4.779 -0.088 RESID 4 (R): CA 55.050 55.050 54.639 0.411 RESID 4 (R): CB 32.296 32.296 33.040 -0.744 RESID 4 (R): H 8.733 8.733 9.204 -0.471 RESID 5 (C): N 124.240 124.240 123.892 0.348 RESID 5 (C): HA 5.566 5.566 5.270 0.296 RESID 5 (C): CA 55.556 55.556 57.508 -1.952 RESID 5 (C): CB 48.567 48.567 28.348 20.220 RESID 5 (C): H 9.180 9.180 8.408 0.772 RESID 6 (V): N 123.340 123.340 121.064 2.276 RESID 6 (V): HA 4.324 4.324 4.619 -0.295 RESID 6 (V): CA 61.810 61.810 60.280 1.530 RESID 6 (V): CB 34.339 34.339 34.140 0.199 RESID 6 (V): H 8.703 8.703 8.954 -0.251 RESID 7 (C): N 127.520 127.520 124.557 2.963 RESID 7 (C): HA 5.597 5.597 5.305 0.292 RESID 7 (C): CA 55.286 55.286 58.392 -3.106 RESID 7 (C): CB 48.201 48.201 28.020 20.181 RESID 7 (C): H 9.150 9.150 8.781 0.369 RESID 8 (R): N 123.350 123.350 125.090 -1.740 RESID 8 (R): HA 4.523 4.523 4.543 -0.020 RESID 8 (R): CA 55.508 55.508 54.263 1.245 RESID 8 (R): CB 32.715 32.715 31.705 1.010 RESID 8 (R): H 8.696 8.696 9.239 -0.543 RESID 9 (R): HA 3.920 3.920 3.985 -0.065 RESID 9 (R): CA 56.983 56.983 56.507 0.476 RESID 9 (R): CB 28.096 28.096 28.994 -0.898 RESID 9 (R): H 9.600 9.600 9.254 0.346 RESID 10 (G): N 104.380 104.380 103.864 0.516 RESID 10 (G): CA 45.257 45.257 44.977 0.280 RESID 10 (G): H 8.693 8.693 8.279 0.414 RESID 11 (V): N 121.870 121.870 121.950 -0.080 RESID 11 (V): HA 4.283 4.283 4.232 0.051 RESID 11 (V): CA 61.860 61.860 61.504 0.356 RESID 11 (V): CB 33.351 33.351 33.298 0.053 RESID 11 (V): H 7.814 7.814 7.562 0.252 RESID 12 (C): N 126.480 126.480 127.363 -0.883 RESID 12 (C): HA 5.454 5.454 5.300 0.154 RESID 12 (C): CA 55.354 55.354 58.068 -2.714 RESID 12 (C): CB 47.049 47.049 26.954 20.095 RESID 12 (C): H 9.114 9.114 9.024 0.090 RESID 13 (R): N 123.800 123.800 124.810 -1.010 RESID 13 (R): HA 4.691 4.691 4.768 -0.077 RESID 13 (R): CA 55.050 55.050 54.643 0.407 RESID 13 (R): CB 32.296 32.296 33.809 -1.513 RESID 13 (R): H 8.733 8.733 9.208 -0.475 RESID 14 (C): N 124.240 124.240 121.970 2.270 RESID 14 (C): HA 5.566 5.566 4.978 0.588 RESID 14 (C): CA 55.556 55.556 57.830 -2.273 RESID 14 (C): CB 48.567 48.567 27.685 20.882 RESID 14 (C): H 9.180 9.180 8.671 0.509 RESID 15 (V): N 123.340 123.340 123.823 -0.483 RESID 15 (V): HA 4.324 4.324 4.428 -0.104 RESID 15 (V): CA 61.810 61.810 61.206 0.604 RESID 15 (V): CB 34.339 34.339 35.357 -1.018 RESID 15 (V): H 8.703 8.703 9.108 -0.405 RESID 16 (C): N 127.520 127.520 124.278 3.242 RESID 16 (C): HA 5.597 5.597 5.298 0.299 RESID 16 (C): CA 55.286 55.286 57.799 -2.513 RESID 16 (C): CB 48.201 48.201 27.113 21.088 RESID 16 (C): H 9.150 9.150 8.554 0.596 RESID 17 (R): N 123.350 123.350 125.541 -2.191 RESID 17 (R): HA 4.523 4.523 4.624 -0.101 RESID 17 (R): CA 55.508 55.508 54.871 0.637 RESID 17 (R): CB 32.715 32.715 33.029 -0.314 RESID 17 (R): H 8.696 8.696 9.209 -0.513 N HA C CA CB H RESID 3 (C): -1.539 0.225 ----- -2.627 19.722 0.259 RESID 4 (R): -1.845 -0.088 ----- 0.411 -0.744 -0.471 RESID 5 (C): 0.348 0.296 ----- -1.952 20.220 0.772 RESID 6 (V): 2.276 -0.295 ----- 1.530 0.199 -0.251 RESID 7 (C): 2.963 0.292 ----- -3.106 20.181 0.369 RESID 8 (R): -1.740 -0.020 ----- 1.245 1.010 -0.543 RESID 9 (R): ----- -0.065 ----- 0.476 -0.898 0.346 RESID 10 (G): 0.516 ----- ----- 0.280 ----- 0.414 RESID 11 (V): -0.080 0.051 ----- 0.356 0.053 0.252 RESID 12 (C): -0.883 0.154 ----- -2.714 20.095 0.090 RESID 13 (R): -1.010 -0.077 ----- 0.407 -1.513 -0.475 RESID 14 (C): 2.270 0.588 ----- -2.273 20.882 0.509 RESID 15 (V): -0.483 -0.104 ----- 0.604 -1.018 -0.405 RESID 16 (C): 3.242 0.299 ----- -2.513 21.088 0.596 RESID 17 (R): -2.191 -0.101 ----- 0.637 -0.314 -0.513 DATA CS_STAT_INFO N RMS: 1.751 ppm Count: 15 Average Difference: -0.084 +/- 1.810 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 17 Average Difference: -0.102 +/- 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: 1.671 ppm Count: 16 Average Difference: 0.568 +/- 1.623 ppm DATA CS_STAT_INFO CB RMS: 12.898 ppm Count: 15 Average Difference: -7.948 +/- 10.516 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 16 Average Difference: -0.073 +/- 0.445 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.870 121.870 123.460 -1.590 RESID 2 (V): HA 4.283 4.283 4.288 -0.005 RESID 2 (V): CA 61.860 61.860 61.726 0.134 RESID 2 (V): CB 33.351 33.351 31.245 2.106 RESID 2 (V): H 7.814 7.814 7.730 0.084 RESID 3 (C): N 126.480 126.480 128.090 -1.610 RESID 3 (C): HA 5.454 5.454 5.116 0.338 RESID 3 (C): CA 55.354 55.354 58.230 -2.876 RESID 3 (C): CB 47.049 47.049 27.843 19.206 RESID 3 (C): H 9.114 9.114 8.979 0.135 RESID 4 (R): N 123.800 123.800 126.002 -2.202 RESID 4 (R): HA 4.691 4.691 4.709 -0.018 RESID 4 (R): CA 55.050 55.050 54.317 0.733 RESID 4 (R): CB 32.296 32.296 31.190 1.106 RESID 4 (R): H 8.733 8.733 9.219 -0.486 RESID 5 (C): N 124.240 124.240 124.938 -0.698 RESID 5 (C): HA 5.566 5.566 5.529 0.037 RESID 5 (C): CA 55.556 55.556 58.116 -2.560 RESID 5 (C): CB 48.567 48.567 28.152 20.415 RESID 5 (C): H 9.180 9.180 8.922 0.258 RESID 6 (V): N 123.340 123.340 125.396 -2.056 RESID 6 (V): HA 4.324 4.324 4.458 -0.134 RESID 6 (V): CA 61.810 61.810 61.222 0.588 RESID 6 (V): CB 34.339 34.339 35.749 -1.410 RESID 6 (V): H 8.703 8.703 9.374 -0.671 RESID 7 (C): N 127.520 127.520 125.949 1.571 RESID 7 (C): HA 5.597 5.597 5.434 0.163 RESID 7 (C): CA 55.286 55.286 57.742 -2.455 RESID 7 (C): CB 48.201 48.201 28.282 19.919 RESID 7 (C): H 9.150 9.150 8.850 0.300 RESID 8 (R): N 123.350 123.350 124.671 -1.321 RESID 8 (R): HA 4.523 4.523 4.536 -0.013 RESID 8 (R): CA 55.508 55.508 55.988 -0.480 RESID 8 (R): CB 32.715 32.715 32.956 -0.241 RESID 8 (R): H 8.696 8.696 9.189 -0.493 RESID 9 (R): HA 3.920 3.920 4.073 -0.153 RESID 9 (R): CA 56.983 56.983 57.036 -0.053 RESID 9 (R): CB 28.096 28.096 28.894 -0.798 RESID 9 (R): H 9.600 9.600 9.331 0.269 RESID 10 (G): N 104.380 104.380 104.177 0.203 RESID 10 (G): CA 45.257 45.257 44.817 0.440 RESID 10 (G): H 8.693 8.693 8.355 0.338 RESID 11 (V): N 121.870 121.870 122.101 -0.231 RESID 11 (V): HA 4.283 4.283 4.202 0.081 RESID 11 (V): CA 61.860 61.860 61.661 0.199 RESID 11 (V): CB 33.351 33.351 32.742 0.609 RESID 11 (V): H 7.814 7.814 7.706 0.108 RESID 12 (C): N 126.480 126.480 127.591 -1.111 RESID 12 (C): HA 5.454 5.454 5.256 0.198 RESID 12 (C): CA 55.354 55.354 58.096 -2.742 RESID 12 (C): CB 47.049 47.049 27.060 19.989 RESID 12 (C): H 9.114 9.114 9.035 0.079 RESID 13 (R): N 123.800 123.800 125.409 -1.609 RESID 13 (R): HA 4.691 4.691 4.825 -0.134 RESID 13 (R): CA 55.050 55.050 55.215 -0.165 RESID 13 (R): CB 32.296 32.296 34.056 -1.760 RESID 13 (R): H 8.733 8.733 9.296 -0.563 RESID 14 (C): N 124.240 124.240 122.873 1.367 RESID 14 (C): HA 5.566 5.566 5.610 -0.044 RESID 14 (C): CA 55.556 55.556 57.970 -2.414 RESID 14 (C): CB 48.567 48.567 29.333 19.234 RESID 14 (C): H 9.180 9.180 8.756 0.424 RESID 15 (V): N 123.340 123.340 123.739 -0.399 RESID 15 (V): HA 4.324 4.324 4.611 -0.287 RESID 15 (V): CA 61.810 61.810 60.945 0.865 RESID 15 (V): CB 34.339 34.339 35.261 -0.922 RESID 15 (V): H 8.703 8.703 9.100 -0.397 RESID 16 (C): N 127.520 127.520 127.499 0.021 RESID 16 (C): HA 5.597 5.597 5.402 0.195 RESID 16 (C): CA 55.286 55.286 57.860 -2.574 RESID 16 (C): CB 48.201 48.201 28.357 19.845 RESID 16 (C): H 9.150 9.150 8.810 0.340 RESID 17 (R): N 123.350 123.350 125.513 -2.163 RESID 17 (R): HA 4.523 4.523 4.643 -0.120 RESID 17 (R): CA 55.508 55.508 54.167 1.341 RESID 17 (R): CB 32.715 32.715 31.857 0.858 RESID 17 (R): H 8.696 8.696 9.184 -0.488 N HA C CA CB H RESID 3 (C): -1.610 0.338 ----- -2.876 19.206 0.135 RESID 4 (R): -2.202 -0.018 ----- 0.733 1.106 -0.486 RESID 5 (C): -0.698 0.037 ----- -2.560 20.415 0.258 RESID 6 (V): -2.056 -0.134 ----- 0.588 -1.410 -0.671 RESID 7 (C): 1.571 0.163 ----- -2.455 19.919 0.300 RESID 8 (R): -1.321 -0.013 ----- -0.480 -0.241 -0.493 RESID 9 (R): ----- -0.153 ----- -0.053 -0.798 0.269 RESID 10 (G): 0.203 ----- ----- 0.440 ----- 0.338 RESID 11 (V): -0.231 0.081 ----- 0.199 0.609 0.108 RESID 12 (C): -1.111 0.198 ----- -2.742 19.989 0.079 RESID 13 (R): -1.609 -0.134 ----- -0.165 -1.760 -0.563 RESID 14 (C): 1.367 -0.044 ----- -2.414 19.234 0.424 RESID 15 (V): -0.399 -0.287 ----- 0.865 -0.922 -0.397 RESID 16 (C): 0.021 0.195 ----- -2.574 19.845 0.340 RESID 17 (R): -2.163 -0.120 ----- 1.341 0.858 -0.488 DATA CS_STAT_INFO N RMS: 1.403 ppm Count: 15 Average Difference: 0.789 +/- 1.201 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 17 Average Difference: -0.042 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.673 ppm Count: 16 Average Difference: 0.751 +/- 1.544 ppm DATA CS_STAT_INFO CB RMS: 12.541 ppm Count: 15 Average Difference: -7.877 +/- 10.101 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 16 Average Difference: 0.048 +/- 0.391 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.870 121.870 123.827 -1.957 RESID 2 (V): HA 4.283 4.283 4.233 0.050 RESID 2 (V): CA 61.860 61.860 62.244 -0.384 RESID 2 (V): CB 33.351 33.351 30.889 2.462 RESID 2 (V): H 7.814 7.814 7.731 0.083 RESID 3 (C): N 126.480 126.480 127.609 -1.129 RESID 3 (C): HA 5.454 5.454 5.418 0.036 RESID 3 (C): CA 55.354 55.354 57.867 -2.513 RESID 3 (C): CB 47.049 47.049 28.708 18.341 RESID 3 (C): H 9.114 9.114 8.828 0.286 RESID 4 (R): N 123.800 123.800 124.161 -0.361 RESID 4 (R): HA 4.691 4.691 4.791 -0.100 RESID 4 (R): CA 55.050 55.050 54.837 0.213 RESID 4 (R): CB 32.296 32.296 31.775 0.521 RESID 4 (R): H 8.733 8.733 9.198 -0.465 RESID 5 (C): N 124.240 124.240 122.912 1.328 RESID 5 (C): HA 5.566 5.566 5.417 0.149 RESID 5 (C): CA 55.556 55.556 58.158 -2.602 RESID 5 (C): CB 48.567 48.567 27.688 20.879 RESID 5 (C): H 9.180 9.180 8.726 0.454 RESID 6 (V): N 123.340 123.340 124.293 -0.953 RESID 6 (V): HA 4.324 4.324 4.572 -0.248 RESID 6 (V): CA 61.810 61.810 60.616 1.194 RESID 6 (V): CB 34.339 34.339 35.519 -1.180 RESID 6 (V): H 8.703 8.703 9.107 -0.404 RESID 7 (C): N 127.520 127.520 126.619 0.901 RESID 7 (C): HA 5.597 5.597 5.164 0.433 RESID 7 (C): CA 55.286 55.286 57.628 -2.342 RESID 7 (C): CB 48.201 48.201 27.481 20.720 RESID 7 (C): H 9.150 9.150 8.608 0.542 RESID 8 (R): N 123.350 123.350 125.457 -2.107 RESID 8 (R): HA 4.523 4.523 4.482 0.041 RESID 8 (R): CA 55.508 55.508 55.493 0.015 RESID 8 (R): CB 32.715 32.715 32.195 0.520 RESID 8 (R): H 8.696 8.696 9.108 -0.412 RESID 9 (R): HA 3.920 3.920 4.050 -0.130 RESID 9 (R): CA 56.983 56.983 56.426 0.557 RESID 9 (R): CB 28.096 28.096 28.368 -0.272 RESID 9 (R): H 9.600 9.600 9.334 0.266 RESID 10 (G): N 104.380 104.380 104.981 -0.601 RESID 10 (G): CA 45.257 45.257 45.021 0.236 RESID 10 (G): H 8.693 8.693 8.495 0.198 RESID 11 (V): N 121.870 121.870 123.114 -1.244 RESID 11 (V): HA 4.283 4.283 4.231 0.052 RESID 11 (V): CA 61.860 61.860 61.360 0.500 RESID 11 (V): CB 33.351 33.351 31.347 2.004 RESID 11 (V): H 7.814 7.814 7.617 0.197 RESID 12 (C): N 126.480 126.480 127.866 -1.386 RESID 12 (C): HA 5.454 5.454 5.259 0.195 RESID 12 (C): CA 55.354 55.354 58.121 -2.767 RESID 12 (C): CB 47.049 47.049 26.934 20.115 RESID 12 (C): H 9.114 9.114 8.953 0.161 RESID 13 (R): N 123.800 123.800 125.962 -2.162 RESID 13 (R): HA 4.691 4.691 4.736 -0.045 RESID 13 (R): CA 55.050 55.050 55.120 -0.070 RESID 13 (R): CB 32.296 32.296 33.983 -1.687 RESID 13 (R): H 8.733 8.733 9.011 -0.278 RESID 14 (C): N 124.240 124.240 124.210 0.030 RESID 14 (C): HA 5.566 5.566 4.963 0.603 RESID 14 (C): CA 55.556 55.556 58.653 -3.097 RESID 14 (C): CB 48.567 48.567 27.288 21.279 RESID 14 (C): H 9.180 9.180 8.816 0.364 RESID 15 (V): N 123.340 123.340 127.012 -3.672 RESID 15 (V): HA 4.324 4.324 4.320 0.004 RESID 15 (V): CA 61.810 61.810 61.334 0.476 RESID 15 (V): CB 34.339 34.339 33.130 1.209 RESID 15 (V): H 8.703 8.703 9.194 -0.491 RESID 16 (C): N 127.520 127.520 126.728 0.792 RESID 16 (C): HA 5.597 5.597 5.308 0.289 RESID 16 (C): CA 55.286 55.286 57.971 -2.685 RESID 16 (C): CB 48.201 48.201 29.125 19.076 RESID 16 (C): H 9.150 9.150 8.991 0.159 RESID 17 (R): N 123.350 123.350 125.397 -2.047 RESID 17 (R): HA 4.523 4.523 4.609 -0.086 RESID 17 (R): CA 55.508 55.508 54.765 0.743 RESID 17 (R): CB 32.715 32.715 31.914 0.801 RESID 17 (R): H 8.696 8.696 9.197 -0.501 N HA C CA CB H RESID 3 (C): -1.129 0.036 ----- -2.513 18.341 0.286 RESID 4 (R): -0.361 -0.100 ----- 0.213 0.521 -0.465 RESID 5 (C): 1.328 0.149 ----- -2.602 20.879 0.454 RESID 6 (V): -0.953 -0.248 ----- 1.194 -1.180 -0.404 RESID 7 (C): 0.901 0.433 ----- -2.342 20.720 0.542 RESID 8 (R): -2.107 0.041 ----- 0.015 0.520 -0.412 RESID 9 (R): ----- -0.130 ----- 0.557 -0.272 0.266 RESID 10 (G): -0.601 ----- ----- 0.236 ----- 0.198 RESID 11 (V): -1.244 0.052 ----- 0.500 2.004 0.197 RESID 12 (C): -1.386 0.195 ----- -2.767 20.115 0.161 RESID 13 (R): -2.162 -0.045 ----- -0.070 -1.687 -0.278 RESID 14 (C): 0.030 0.603 ----- -3.097 21.279 0.364 RESID 15 (V): -3.672 0.004 ----- 0.476 1.209 -0.491 RESID 16 (C): 0.792 0.289 ----- -2.685 19.076 0.159 RESID 17 (R): -2.047 -0.086 ----- 0.743 0.801 -0.501 DATA CS_STAT_INFO N RMS: 1.632 ppm Count: 15 Average Difference: 0.971 +/- 1.358 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 17 Average Difference: -0.114 +/- 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: 1.696 ppm Count: 16 Average Difference: 0.783 +/- 1.554 ppm DATA CS_STAT_INFO CB RMS: 12.754 ppm Count: 15 Average Difference: -8.319 +/- 10.006 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 16 Average Difference: -0.010 +/- 0.369 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.870 121.870 121.362 0.508 RESID 2 (V): HA 4.283 4.283 4.340 -0.057 RESID 2 (V): CA 61.860 61.860 61.537 0.323 RESID 2 (V): CB 33.351 33.351 34.067 -0.716 RESID 2 (V): H 7.814 7.814 7.834 -0.020 RESID 3 (C): N 126.480 126.480 125.083 1.397 RESID 3 (C): HA 5.454 5.454 5.469 -0.015 RESID 3 (C): CA 55.354 55.354 57.822 -2.469 RESID 3 (C): CB 47.049 47.049 29.265 17.784 RESID 3 (C): H 9.114 9.114 8.921 0.193 RESID 4 (R): N 123.800 123.800 122.844 0.956 RESID 4 (R): HA 4.691 4.691 4.877 -0.186 RESID 4 (R): CA 55.050 55.050 54.452 0.598 RESID 4 (R): CB 32.296 32.296 32.717 -0.420 RESID 4 (R): H 8.733 8.733 9.276 -0.543 RESID 5 (C): N 124.240 124.240 122.065 2.175 RESID 5 (C): HA 5.566 5.566 5.345 0.221 RESID 5 (C): CA 55.556 55.556 58.047 -2.491 RESID 5 (C): CB 48.567 48.567 27.909 20.658 RESID 5 (C): H 9.180 9.180 8.875 0.305 RESID 6 (V): N 123.340 123.340 126.379 -3.039 RESID 6 (V): HA 4.324 4.324 4.327 -0.003 RESID 6 (V): CA 61.810 61.810 61.639 0.172 RESID 6 (V): CB 34.339 34.339 34.528 -0.189 RESID 6 (V): H 8.703 8.703 9.004 -0.301 RESID 7 (C): N 127.520 127.520 127.570 -0.050 RESID 7 (C): HA 5.597 5.597 4.797 0.800 RESID 7 (C): CA 55.286 55.286 58.696 -3.410 RESID 7 (C): CB 48.201 48.201 26.467 21.734 RESID 7 (C): H 9.150 9.150 8.911 0.239 RESID 8 (R): N 123.350 123.350 126.651 -3.301 RESID 8 (R): HA 4.523 4.523 4.482 0.041 RESID 8 (R): CA 55.508 55.508 55.700 -0.192 RESID 8 (R): CB 32.715 32.715 32.235 0.480 RESID 8 (R): H 8.696 8.696 9.016 -0.320 RESID 9 (R): HA 3.920 3.920 4.060 -0.140 RESID 9 (R): CA 56.983 56.983 56.499 0.484 RESID 9 (R): CB 28.096 28.096 28.495 -0.399 RESID 9 (R): H 9.600 9.600 9.198 0.402 RESID 10 (G): N 104.380 104.380 104.102 0.278 RESID 10 (G): CA 45.257 45.257 44.920 0.337 RESID 10 (G): H 8.693 8.693 8.340 0.353 RESID 11 (V): N 121.870 121.870 122.041 -0.171 RESID 11 (V): HA 4.283 4.283 4.151 0.132 RESID 11 (V): CA 61.860 61.860 61.885 -0.025 RESID 11 (V): CB 33.351 33.351 32.026 1.325 RESID 11 (V): H 7.814 7.814 7.654 0.160 RESID 12 (C): N 126.480 126.480 128.649 -2.169 RESID 12 (C): HA 5.454 5.454 4.772 0.682 RESID 12 (C): CA 55.354 55.354 58.803 -3.449 RESID 12 (C): CB 47.049 47.049 26.270 20.779 RESID 12 (C): H 9.114 9.114 9.097 0.017 RESID 13 (R): N 123.800 123.800 126.249 -2.449 RESID 13 (R): HA 4.691 4.691 4.637 0.054 RESID 13 (R): CA 55.050 55.050 54.794 0.256 RESID 13 (R): CB 32.296 32.296 31.490 0.806 RESID 13 (R): H 8.733 8.733 9.035 -0.302 RESID 14 (C): N 124.240 124.240 124.316 -0.076 RESID 14 (C): HA 5.566 5.566 5.491 0.075 RESID 14 (C): CA 55.556 55.556 58.321 -2.765 RESID 14 (C): CB 48.567 48.567 27.205 21.362 RESID 14 (C): H 9.180 9.180 8.952 0.228 RESID 15 (V): N 123.340 123.340 126.008 -2.668 RESID 15 (V): HA 4.324 4.324 4.434 -0.110 RESID 15 (V): CA 61.810 61.810 61.312 0.498 RESID 15 (V): CB 34.339 34.339 35.092 -0.753 RESID 15 (V): H 8.703 8.703 9.277 -0.574 RESID 16 (C): N 127.520 127.520 126.829 0.691 RESID 16 (C): HA 5.597 5.597 5.546 0.051 RESID 16 (C): CA 55.286 55.286 57.628 -2.342 RESID 16 (C): CB 48.201 48.201 29.493 18.708 RESID 16 (C): H 9.150 9.150 8.897 0.253 RESID 17 (R): N 123.350 123.350 123.595 -0.245 RESID 17 (R): HA 4.523 4.523 4.688 -0.165 RESID 17 (R): CA 55.508 55.508 55.204 0.304 RESID 17 (R): CB 32.715 32.715 33.252 -0.537 RESID 17 (R): H 8.696 8.696 9.293 -0.597 N HA C CA CB H RESID 3 (C): 1.397 -0.015 ----- -2.469 17.784 0.193 RESID 4 (R): 0.956 -0.186 ----- 0.598 -0.420 -0.543 RESID 5 (C): 2.175 0.221 ----- -2.491 20.658 0.305 RESID 6 (V): -3.039 -0.003 ----- 0.172 -0.189 -0.301 RESID 7 (C): -0.050 0.800 ----- -3.410 21.734 0.239 RESID 8 (R): -3.301 0.041 ----- -0.192 0.480 -0.320 RESID 9 (R): ----- -0.140 ----- 0.484 -0.399 0.402 RESID 10 (G): 0.278 ----- ----- 0.337 ----- 0.353 RESID 11 (V): -0.171 0.132 ----- -0.025 1.325 0.160 RESID 12 (C): -2.169 0.682 ----- -3.449 20.779 0.017 RESID 13 (R): -2.449 0.054 ----- 0.256 0.806 -0.302 RESID 14 (C): -0.076 0.075 ----- -2.765 21.362 0.228 RESID 15 (V): -2.668 -0.110 ----- 0.498 -0.753 -0.574 RESID 16 (C): 0.691 0.051 ----- -2.342 18.708 0.253 RESID 17 (R): -0.245 -0.165 ----- 0.304 -0.537 -0.597 DATA CS_STAT_INFO N RMS: 1.760 ppm Count: 15 Average Difference: 0.544 +/- 1.732 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 17 Average Difference: -0.123 +/- 0.300 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: 1.772 ppm Count: 16 Average Difference: 0.886 +/- 1.585 ppm DATA CS_STAT_INFO CB RMS: 12.801 ppm Count: 15 Average Difference: -8.041 +/- 10.309 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 16 Average Difference: 0.032 +/- 0.353 ppm