For BMRB entry 19847: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.676 4.676 4.834 -0.158 RESID 2 (R): H 9.233 9.233 8.614 0.619 RESID 3 (P): HA 4.474 4.474 4.722 -0.248 RESID 4 (Y): HA 4.689 4.689 4.031 0.658 RESID 4 (Y): H 7.189 7.189 7.300 -0.111 RESID 5 (G): H 9.269 9.269 8.424 0.845 RESID 6 (Y): HA 4.394 4.394 4.549 -0.155 RESID 6 (Y): H 7.861 7.861 7.571 0.290 RESID 7 (R): HA 4.677 4.677 4.843 -0.166 RESID 7 (R): H 8.225 8.225 8.194 0.031 RESID 8 (C): HA 4.979 4.979 5.102 -0.123 RESID 8 (C): H 8.570 8.570 8.170 0.400 RESID 9 (D): HA 4.916 4.916 4.897 0.019 RESID 9 (D): H 8.540 8.540 8.755 -0.215 RESID 10 (G): H 8.269 8.269 7.966 0.303 RESID 11 (V): HA 4.082 4.082 4.205 -0.123 RESID 11 (V): H 8.329 8.329 8.290 0.039 RESID 12 (I): HA 4.154 4.154 4.194 -0.040 RESID 12 (I): H 8.144 8.144 8.009 0.135 RESID 13 (N): HA 4.833 4.833 4.990 -0.157 RESID 13 (N): H 8.780 8.780 7.956 0.824 RESID 14 (Q): HA 4.475 4.475 4.520 -0.045 RESID 14 (Q): H 8.546 8.546 8.111 0.435 RESID 15 (C): HA 4.465 4.465 4.510 -0.045 RESID 15 (C): H 7.691 7.691 8.523 -0.832 RESID 16 (C): HA 4.579 4.579 4.448 0.131 RESID 16 (C): H 9.687 9.687 8.452 1.235 RESID 17 (D): HA 4.620 4.620 5.283 -0.663 RESID 17 (D): H 8.820 8.820 8.397 0.423 RESID 18 (P): HA 4.611 4.611 4.348 0.263 RESID 19 (Y): HA 4.715 4.715 4.384 0.331 RESID 19 (Y): H 8.527 8.527 7.485 1.042 RESID 20 (H): HA 4.898 4.898 4.954 -0.056 RESID 20 (H): H 9.161 9.161 8.312 0.849 RESID 21 (C): HA 4.427 4.427 4.687 -0.260 RESID 21 (C): H 8.928 8.928 9.115 -0.187 RESID 22 (T): HA 4.390 4.390 4.846 -0.456 RESID 22 (T): H 9.120 9.120 9.140 -0.020 RESID 23 (P): HA 5.101 5.101 4.733 0.368 RESID 24 (P): HA 4.000 4.000 4.557 -0.557 RESID 25 (L): HA 3.960 3.960 4.425 -0.465 RESID 25 (L): H 8.119 8.119 7.635 0.484 RESID 26 (I): HA 4.509 4.509 4.513 -0.004 RESID 26 (I): H 7.504 7.504 7.455 0.049 RESID 27 (G): H 7.859 7.859 8.514 -0.655 RESID 28 (I): HA 4.908 4.908 5.069 -0.161 RESID 28 (I): H 8.019 8.019 7.842 0.177 RESID 29 (C): HA 4.658 4.658 4.803 -0.145 RESID 29 (C): H 8.400 8.400 8.481 -0.081 N HA C CA CB H RESID 3 (P): ----- -0.248 ----- ----- ----- ----- RESID 4 (Y): ----- 0.658 ----- ----- ----- -0.111 RESID 5 (G): ----- ----- ----- ----- ----- 0.845 RESID 6 (Y): ----- -0.155 ----- ----- ----- 0.290 RESID 7 (R): ----- -0.166 ----- ----- ----- 0.031 RESID 8 (C): ----- -0.123 ----- ----- ----- 0.400 RESID 9 (D): ----- 0.019 ----- ----- ----- -0.215 RESID 10 (G): ----- ----- ----- ----- ----- 0.303 RESID 11 (V): ----- -0.123 ----- ----- ----- 0.039 RESID 12 (I): ----- -0.040 ----- ----- ----- 0.135 RESID 13 (N): ----- -0.157 ----- ----- ----- 0.824 RESID 14 (Q): ----- -0.045 ----- ----- ----- 0.435 RESID 15 (C): ----- -0.045 ----- ----- ----- -0.832 RESID 16 (C): ----- 0.131 ----- ----- ----- 1.235 RESID 17 (D): ----- -0.663 ----- ----- ----- 0.423 RESID 18 (P): ----- 0.263 ----- ----- ----- ----- RESID 19 (Y): ----- 0.331 ----- ----- ----- 1.042 RESID 20 (H): ----- -0.056 ----- ----- ----- 0.849 RESID 21 (C): ----- -0.260 ----- ----- ----- -0.187 RESID 22 (T): ----- -0.456 ----- ----- ----- -0.020 RESID 23 (P): ----- 0.368 ----- ----- ----- ----- RESID 24 (P): ----- -0.557 ----- ----- ----- ----- RESID 25 (L): ----- -0.465 ----- ----- ----- 0.484 RESID 26 (I): ----- -0.004 ----- ----- ----- 0.049 RESID 27 (G): ----- ----- ----- ----- ----- -0.655 RESID 28 (I): ----- -0.161 ----- ----- ----- 0.177 RESID 29 (C): ----- -0.145 ----- ----- ----- -0.081 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 31 Average Difference: 0.060 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 24 Average Difference: -0.253 +/- 0.501 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.676 4.676 4.932 -0.256 RESID 2 (R): H 9.233 9.233 8.624 0.609 RESID 3 (P): HA 4.474 4.474 4.885 -0.411 RESID 4 (Y): HA 4.689 4.689 4.063 0.626 RESID 4 (Y): H 7.189 7.189 7.374 -0.185 RESID 5 (G): H 9.269 9.269 8.282 0.987 RESID 6 (Y): HA 4.394 4.394 4.529 -0.135 RESID 6 (Y): H 7.861 7.861 7.707 0.154 RESID 7 (R): HA 4.677 4.677 4.710 -0.033 RESID 7 (R): H 8.225 8.225 8.595 -0.370 RESID 8 (C): HA 4.979 4.979 5.049 -0.070 RESID 8 (C): H 8.570 8.570 8.200 0.370 RESID 9 (D): HA 4.916 4.916 4.656 0.260 RESID 9 (D): H 8.540 8.540 8.871 -0.331 RESID 10 (G): H 8.269 8.269 8.039 0.230 RESID 11 (V): HA 4.082 4.082 4.100 -0.018 RESID 11 (V): H 8.329 8.329 8.249 0.080 RESID 12 (I): HA 4.154 4.154 4.102 0.052 RESID 12 (I): H 8.144 8.144 7.909 0.235 RESID 13 (N): HA 4.833 4.833 4.841 -0.008 RESID 13 (N): H 8.780 8.780 7.710 1.070 RESID 14 (Q): HA 4.475 4.475 4.470 0.005 RESID 14 (Q): H 8.546 8.546 8.038 0.508 RESID 15 (C): HA 4.465 4.465 4.562 -0.097 RESID 15 (C): H 7.691 7.691 8.471 -0.780 RESID 16 (C): HA 4.579 4.579 4.449 0.130 RESID 16 (C): H 9.687 9.687 8.458 1.229 RESID 17 (D): HA 4.620 4.620 5.315 -0.695 RESID 17 (D): H 8.820 8.820 8.423 0.397 RESID 18 (P): HA 4.611 4.611 4.362 0.249 RESID 19 (Y): HA 4.715 4.715 4.422 0.293 RESID 19 (Y): H 8.527 8.527 7.473 1.054 RESID 20 (H): HA 4.898 4.898 4.914 -0.016 RESID 20 (H): H 9.161 9.161 8.330 0.831 RESID 21 (C): HA 4.427 4.427 4.645 -0.218 RESID 21 (C): H 8.928 8.928 9.157 -0.229 RESID 22 (T): HA 4.390 4.390 4.945 -0.555 RESID 22 (T): H 9.120 9.120 9.152 -0.032 RESID 23 (P): HA 5.101 5.101 4.746 0.355 RESID 24 (P): HA 4.000 4.000 4.641 -0.641 RESID 25 (L): HA 3.960 3.960 4.565 -0.605 RESID 25 (L): H 8.119 8.119 8.549 -0.430 RESID 26 (I): HA 4.509 4.509 4.622 -0.113 RESID 26 (I): H 7.504 7.504 7.612 -0.108 RESID 27 (G): H 7.859 7.859 8.536 -0.677 RESID 28 (I): HA 4.908 4.908 5.062 -0.154 RESID 28 (I): H 8.019 8.019 7.829 0.190 RESID 29 (C): HA 4.658 4.658 4.888 -0.230 RESID 29 (C): H 8.400 8.400 8.541 -0.141 N HA C CA CB H RESID 3 (P): ----- -0.411 ----- ----- ----- ----- RESID 4 (Y): ----- 0.626 ----- ----- ----- -0.185 RESID 5 (G): ----- ----- ----- ----- ----- 0.987 RESID 6 (Y): ----- -0.135 ----- ----- ----- 0.154 RESID 7 (R): ----- -0.033 ----- ----- ----- -0.370 RESID 8 (C): ----- -0.070 ----- ----- ----- 0.370 RESID 9 (D): ----- 0.260 ----- ----- ----- -0.331 RESID 10 (G): ----- ----- ----- ----- ----- 0.230 RESID 11 (V): ----- -0.018 ----- ----- ----- 0.080 RESID 12 (I): ----- 0.052 ----- ----- ----- 0.235 RESID 13 (N): ----- -0.008 ----- ----- ----- 1.070 RESID 14 (Q): ----- 0.005 ----- ----- ----- 0.508 RESID 15 (C): ----- -0.097 ----- ----- ----- -0.780 RESID 16 (C): ----- 0.130 ----- ----- ----- 1.229 RESID 17 (D): ----- -0.695 ----- ----- ----- 0.397 RESID 18 (P): ----- 0.249 ----- ----- ----- ----- RESID 19 (Y): ----- 0.293 ----- ----- ----- 1.054 RESID 20 (H): ----- -0.016 ----- ----- ----- 0.831 RESID 21 (C): ----- -0.218 ----- ----- ----- -0.229 RESID 22 (T): ----- -0.555 ----- ----- ----- -0.032 RESID 23 (P): ----- 0.355 ----- ----- ----- ----- RESID 24 (P): ----- -0.641 ----- ----- ----- ----- RESID 25 (L): ----- -0.605 ----- ----- ----- -0.430 RESID 26 (I): ----- -0.113 ----- ----- ----- -0.108 RESID 27 (G): ----- ----- ----- ----- ----- -0.677 RESID 28 (I): ----- -0.154 ----- ----- ----- 0.190 RESID 29 (C): ----- -0.230 ----- ----- ----- -0.141 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 31 Average Difference: 0.046 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 24 Average Difference: -0.194 +/- 0.561 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.676 4.676 4.873 -0.197 RESID 2 (R): H 9.233 9.233 8.650 0.583 RESID 3 (P): HA 4.474 4.474 4.672 -0.198 RESID 4 (Y): HA 4.689 4.689 3.980 0.709 RESID 4 (Y): H 7.189 7.189 7.361 -0.172 RESID 5 (G): H 9.269 9.269 8.284 0.985 RESID 6 (Y): HA 4.394 4.394 4.505 -0.111 RESID 6 (Y): H 7.861 7.861 7.398 0.463 RESID 7 (R): HA 4.677 4.677 5.143 -0.466 RESID 7 (R): H 8.225 8.225 8.316 -0.091 RESID 8 (C): HA 4.979 4.979 5.051 -0.072 RESID 8 (C): H 8.570 8.570 8.412 0.158 RESID 9 (D): HA 4.916 4.916 4.867 0.049 RESID 9 (D): H 8.540 8.540 8.586 -0.046 RESID 10 (G): H 8.269 8.269 8.192 0.077 RESID 11 (V): HA 4.082 4.082 4.242 -0.160 RESID 11 (V): H 8.329 8.329 8.226 0.103 RESID 12 (I): HA 4.154 4.154 3.926 0.228 RESID 12 (I): H 8.144 8.144 7.940 0.204 RESID 13 (N): HA 4.833 4.833 4.848 -0.015 RESID 13 (N): H 8.780 8.780 8.017 0.763 RESID 14 (Q): HA 4.475 4.475 4.489 -0.014 RESID 14 (Q): H 8.546 8.546 8.355 0.191 RESID 15 (C): HA 4.465 4.465 4.930 -0.465 RESID 15 (C): H 7.691 7.691 8.182 -0.491 RESID 16 (C): HA 4.579 4.579 4.468 0.111 RESID 16 (C): H 9.687 9.687 8.496 1.191 RESID 17 (D): HA 4.620 4.620 5.261 -0.641 RESID 17 (D): H 8.820 8.820 8.410 0.410 RESID 18 (P): HA 4.611 4.611 4.237 0.374 RESID 19 (Y): HA 4.715 4.715 4.354 0.361 RESID 19 (Y): H 8.527 8.527 7.348 1.179 RESID 20 (H): HA 4.898 4.898 4.896 0.002 RESID 20 (H): H 9.161 9.161 8.278 0.883 RESID 21 (C): HA 4.427 4.427 4.931 -0.504 RESID 21 (C): H 8.928 8.928 9.359 -0.431 RESID 22 (T): HA 4.390 4.390 4.841 -0.451 RESID 22 (T): H 9.120 9.120 9.135 -0.015 RESID 23 (P): HA 5.101 5.101 4.722 0.379 RESID 24 (P): HA 4.000 4.000 4.552 -0.552 RESID 25 (L): HA 3.960 3.960 4.442 -0.482 RESID 25 (L): H 8.119 8.119 7.621 0.498 RESID 26 (I): HA 4.509 4.509 4.662 -0.153 RESID 26 (I): H 7.504 7.504 7.491 0.013 RESID 27 (G): H 7.859 7.859 8.566 -0.707 RESID 28 (I): HA 4.908 4.908 5.363 -0.455 RESID 28 (I): H 8.019 8.019 7.891 0.128 RESID 29 (C): HA 4.658 4.658 4.940 -0.282 RESID 29 (C): H 8.400 8.400 8.406 -0.006 N HA C CA CB H RESID 3 (P): ----- -0.198 ----- ----- ----- ----- RESID 4 (Y): ----- 0.709 ----- ----- ----- -0.172 RESID 5 (G): ----- ----- ----- ----- ----- 0.985 RESID 6 (Y): ----- -0.111 ----- ----- ----- 0.463 RESID 7 (R): ----- -0.466 ----- ----- ----- -0.091 RESID 8 (C): ----- -0.072 ----- ----- ----- 0.158 RESID 9 (D): ----- 0.049 ----- ----- ----- -0.046 RESID 10 (G): ----- ----- ----- ----- ----- 0.077 RESID 11 (V): ----- -0.160 ----- ----- ----- 0.103 RESID 12 (I): ----- 0.228 ----- ----- ----- 0.204 RESID 13 (N): ----- -0.015 ----- ----- ----- 0.763 RESID 14 (Q): ----- -0.014 ----- ----- ----- 0.191 RESID 15 (C): ----- -0.465 ----- ----- ----- -0.491 RESID 16 (C): ----- 0.111 ----- ----- ----- 1.191 RESID 17 (D): ----- -0.641 ----- ----- ----- 0.410 RESID 18 (P): ----- 0.374 ----- ----- ----- ----- RESID 19 (Y): ----- 0.361 ----- ----- ----- 1.179 RESID 20 (H): ----- 0.002 ----- ----- ----- 0.883 RESID 21 (C): ----- -0.504 ----- ----- ----- -0.431 RESID 22 (T): ----- -0.451 ----- ----- ----- -0.015 RESID 23 (P): ----- 0.379 ----- ----- ----- ----- RESID 24 (P): ----- -0.552 ----- ----- ----- ----- RESID 25 (L): ----- -0.482 ----- ----- ----- 0.498 RESID 26 (I): ----- -0.153 ----- ----- ----- 0.013 RESID 27 (G): ----- ----- ----- ----- ----- -0.707 RESID 28 (I): ----- -0.455 ----- ----- ----- 0.128 RESID 29 (C): ----- -0.282 ----- ----- ----- -0.006 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 31 Average Difference: 0.090 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 24 Average Difference: -0.245 +/- 0.501 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.676 4.676 4.961 -0.285 RESID 2 (R): H 9.233 9.233 8.632 0.601 RESID 3 (P): HA 4.474 4.474 4.861 -0.387 RESID 4 (Y): HA 4.689 4.689 4.057 0.632 RESID 4 (Y): H 7.189 7.189 7.287 -0.098 RESID 5 (G): H 9.269 9.269 8.252 1.017 RESID 6 (Y): HA 4.394 4.394 4.524 -0.130 RESID 6 (Y): H 7.861 7.861 7.702 0.160 RESID 7 (R): HA 4.677 4.677 4.682 -0.005 RESID 7 (R): H 8.225 8.225 8.575 -0.350 RESID 8 (C): HA 4.979 4.979 5.045 -0.066 RESID 8 (C): H 8.570 8.570 8.359 0.211 RESID 9 (D): HA 4.916 4.916 5.003 -0.087 RESID 9 (D): H 8.540 8.540 8.587 -0.047 RESID 10 (G): H 8.269 8.269 8.403 -0.134 RESID 11 (V): HA 4.082 4.082 4.257 -0.175 RESID 11 (V): H 8.329 8.329 8.277 0.052 RESID 12 (I): HA 4.154 4.154 3.897 0.257 RESID 12 (I): H 8.144 8.144 8.106 0.038 RESID 13 (N): HA 4.833 4.833 4.822 0.011 RESID 13 (N): H 8.780 8.780 7.991 0.789 RESID 14 (Q): HA 4.475 4.475 4.487 -0.012 RESID 14 (Q): H 8.546 8.546 7.967 0.579 RESID 15 (C): HA 4.465 4.465 4.549 -0.084 RESID 15 (C): H 7.691 7.691 8.509 -0.818 RESID 16 (C): HA 4.579 4.579 4.438 0.141 RESID 16 (C): H 9.687 9.687 8.477 1.210 RESID 17 (D): HA 4.620 4.620 5.278 -0.658 RESID 17 (D): H 8.820 8.820 8.449 0.371 RESID 18 (P): HA 4.611 4.611 4.318 0.293 RESID 19 (Y): HA 4.715 4.715 4.410 0.305 RESID 19 (Y): H 8.527 8.527 7.469 1.058 RESID 20 (H): HA 4.898 4.898 4.903 -0.005 RESID 20 (H): H 9.161 9.161 8.286 0.875 RESID 21 (C): HA 4.427 4.427 4.701 -0.274 RESID 21 (C): H 8.928 8.928 9.365 -0.437 RESID 22 (T): HA 4.390 4.390 4.935 -0.545 RESID 22 (T): H 9.120 9.120 9.203 -0.083 RESID 23 (P): HA 5.101 5.101 4.711 0.390 RESID 24 (P): HA 4.000 4.000 4.642 -0.642 RESID 25 (L): HA 3.960 3.960 4.732 -0.772 RESID 25 (L): H 8.119 8.119 8.579 -0.460 RESID 26 (I): HA 4.509 4.509 4.707 -0.198 RESID 26 (I): H 7.504 7.504 7.609 -0.105 RESID 27 (G): H 7.859 7.859 8.524 -0.665 RESID 28 (I): HA 4.908 4.908 5.004 -0.096 RESID 28 (I): H 8.019 8.019 7.867 0.152 RESID 29 (C): HA 4.658 4.658 4.872 -0.214 RESID 29 (C): H 8.400 8.400 8.554 -0.154 N HA C CA CB H RESID 3 (P): ----- -0.387 ----- ----- ----- ----- RESID 4 (Y): ----- 0.632 ----- ----- ----- -0.098 RESID 5 (G): ----- ----- ----- ----- ----- 1.017 RESID 6 (Y): ----- -0.130 ----- ----- ----- 0.160 RESID 7 (R): ----- -0.005 ----- ----- ----- -0.350 RESID 8 (C): ----- -0.066 ----- ----- ----- 0.211 RESID 9 (D): ----- -0.087 ----- ----- ----- -0.047 RESID 10 (G): ----- ----- ----- ----- ----- -0.134 RESID 11 (V): ----- -0.175 ----- ----- ----- 0.052 RESID 12 (I): ----- 0.257 ----- ----- ----- 0.038 RESID 13 (N): ----- 0.011 ----- ----- ----- 0.789 RESID 14 (Q): ----- -0.012 ----- ----- ----- 0.579 RESID 15 (C): ----- -0.084 ----- ----- ----- -0.818 RESID 16 (C): ----- 0.141 ----- ----- ----- 1.210 RESID 17 (D): ----- -0.658 ----- ----- ----- 0.371 RESID 18 (P): ----- 0.293 ----- ----- ----- ----- RESID 19 (Y): ----- 0.305 ----- ----- ----- 1.058 RESID 20 (H): ----- -0.005 ----- ----- ----- 0.875 RESID 21 (C): ----- -0.274 ----- ----- ----- -0.437 RESID 22 (T): ----- -0.545 ----- ----- ----- -0.083 RESID 23 (P): ----- 0.390 ----- ----- ----- ----- RESID 24 (P): ----- -0.642 ----- ----- ----- ----- RESID 25 (L): ----- -0.772 ----- ----- ----- -0.460 RESID 26 (I): ----- -0.198 ----- ----- ----- -0.105 RESID 27 (G): ----- ----- ----- ----- ----- -0.665 RESID 28 (I): ----- -0.096 ----- ----- ----- 0.152 RESID 29 (C): ----- -0.214 ----- ----- ----- -0.154 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 31 Average Difference: 0.065 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 24 Average Difference: -0.157 +/- 0.554 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.676 4.676 4.865 -0.189 RESID 2 (R): H 9.233 9.233 8.657 0.576 RESID 3 (P): HA 4.474 4.474 4.623 -0.149 RESID 4 (Y): HA 4.689 4.689 3.986 0.703 RESID 4 (Y): H 7.189 7.189 7.308 -0.119 RESID 5 (G): H 9.269 9.269 8.301 0.968 RESID 6 (Y): HA 4.394 4.394 4.512 -0.118 RESID 6 (Y): H 7.861 7.861 7.754 0.107 RESID 7 (R): HA 4.677 4.677 4.943 -0.266 RESID 7 (R): H 8.225 8.225 8.357 -0.132 RESID 8 (C): HA 4.979 4.979 4.820 0.159 RESID 8 (C): H 8.570 8.570 8.350 0.220 RESID 9 (D): HA 4.916 4.916 4.983 -0.067 RESID 9 (D): H 8.540 8.540 8.595 -0.055 RESID 10 (G): H 8.269 8.269 8.256 0.013 RESID 11 (V): HA 4.082 4.082 4.155 -0.073 RESID 11 (V): H 8.329 8.329 8.230 0.099 RESID 12 (I): HA 4.154 4.154 4.061 0.093 RESID 12 (I): H 8.144 8.144 7.977 0.167 RESID 13 (N): HA 4.833 4.833 4.741 0.092 RESID 13 (N): H 8.780 8.780 7.772 1.008 RESID 14 (Q): HA 4.475 4.475 4.519 -0.044 RESID 14 (Q): H 8.546 8.546 8.344 0.202 RESID 15 (C): HA 4.465 4.465 4.927 -0.462 RESID 15 (C): H 7.691 7.691 8.152 -0.461 RESID 16 (C): HA 4.579 4.579 4.481 0.098 RESID 16 (C): H 9.687 9.687 8.517 1.170 RESID 17 (D): HA 4.620 4.620 5.312 -0.692 RESID 17 (D): H 8.820 8.820 8.363 0.458 RESID 18 (P): HA 4.611 4.611 4.345 0.266 RESID 19 (Y): HA 4.715 4.715 4.386 0.329 RESID 19 (Y): H 8.527 8.527 7.480 1.047 RESID 20 (H): HA 4.898 4.898 4.884 0.014 RESID 20 (H): H 9.161 9.161 8.274 0.887 RESID 21 (C): HA 4.427 4.427 4.789 -0.362 RESID 21 (C): H 8.928 8.928 9.473 -0.545 RESID 22 (T): HA 4.390 4.390 4.922 -0.532 RESID 22 (T): H 9.120 9.120 9.117 0.003 RESID 23 (P): HA 5.101 5.101 4.760 0.341 RESID 24 (P): HA 4.000 4.000 4.636 -0.636 RESID 25 (L): HA 3.960 3.960 4.683 -0.723 RESID 25 (L): H 8.119 8.119 8.432 -0.313 RESID 26 (I): HA 4.509 4.509 4.667 -0.158 RESID 26 (I): H 7.504 7.504 7.657 -0.153 RESID 27 (G): H 7.859 7.859 8.449 -0.590 RESID 28 (I): HA 4.908 4.908 5.020 -0.112 RESID 28 (I): H 8.019 8.019 7.873 0.146 RESID 29 (C): HA 4.658 4.658 4.763 -0.105 RESID 29 (C): H 8.400 8.400 8.460 -0.060 N HA C CA CB H RESID 3 (P): ----- -0.149 ----- ----- ----- ----- RESID 4 (Y): ----- 0.703 ----- ----- ----- -0.119 RESID 5 (G): ----- ----- ----- ----- ----- 0.968 RESID 6 (Y): ----- -0.118 ----- ----- ----- 0.107 RESID 7 (R): ----- -0.266 ----- ----- ----- -0.132 RESID 8 (C): ----- 0.159 ----- ----- ----- 0.220 RESID 9 (D): ----- -0.067 ----- ----- ----- -0.055 RESID 10 (G): ----- ----- ----- ----- ----- 0.013 RESID 11 (V): ----- -0.073 ----- ----- ----- 0.099 RESID 12 (I): ----- 0.093 ----- ----- ----- 0.167 RESID 13 (N): ----- 0.092 ----- ----- ----- 1.008 RESID 14 (Q): ----- -0.044 ----- ----- ----- 0.202 RESID 15 (C): ----- -0.462 ----- ----- ----- -0.461 RESID 16 (C): ----- 0.098 ----- ----- ----- 1.170 RESID 17 (D): ----- -0.692 ----- ----- ----- 0.458 RESID 18 (P): ----- 0.266 ----- ----- ----- ----- RESID 19 (Y): ----- 0.329 ----- ----- ----- 1.047 RESID 20 (H): ----- 0.014 ----- ----- ----- 0.887 RESID 21 (C): ----- -0.362 ----- ----- ----- -0.545 RESID 22 (T): ----- -0.532 ----- ----- ----- 0.003 RESID 23 (P): ----- 0.341 ----- ----- ----- ----- RESID 24 (P): ----- -0.636 ----- ----- ----- ----- RESID 25 (L): ----- -0.723 ----- ----- ----- -0.313 RESID 26 (I): ----- -0.158 ----- ----- ----- -0.153 RESID 27 (G): ----- ----- ----- ----- ----- -0.590 RESID 28 (I): ----- -0.112 ----- ----- ----- 0.146 RESID 29 (C): ----- -0.105 ----- ----- ----- -0.060 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 31 Average Difference: 0.080 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 24 Average Difference: -0.193 +/- 0.512 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.676 4.676 4.852 -0.176 RESID 2 (R): H 9.233 9.233 8.574 0.659 RESID 3 (P): HA 4.474 4.474 4.392 0.082 RESID 4 (Y): HA 4.689 4.689 4.147 0.542 RESID 4 (Y): H 7.189 7.189 7.518 -0.329 RESID 5 (G): H 9.269 9.269 8.273 0.996 RESID 6 (Y): HA 4.394 4.394 4.472 -0.078 RESID 6 (Y): H 7.861 7.861 7.327 0.534 RESID 7 (R): HA 4.677 4.677 5.136 -0.459 RESID 7 (R): H 8.225 8.225 8.428 -0.203 RESID 8 (C): HA 4.979 4.979 4.880 0.099 RESID 8 (C): H 8.570 8.570 8.219 0.351 RESID 9 (D): HA 4.916 4.916 4.888 0.028 RESID 9 (D): H 8.540 8.540 8.762 -0.222 RESID 10 (G): H 8.269 8.269 8.399 -0.130 RESID 11 (V): HA 4.082 4.082 4.353 -0.271 RESID 11 (V): H 8.329 8.329 8.086 0.243 RESID 12 (I): HA 4.154 4.154 4.433 -0.279 RESID 12 (I): H 8.144 8.144 7.859 0.285 RESID 13 (N): HA 4.833 4.833 5.029 -0.196 RESID 13 (N): H 8.780 8.780 8.017 0.763 RESID 14 (Q): HA 4.475 4.475 4.546 -0.071 RESID 14 (Q): H 8.546 8.546 8.500 0.046 RESID 15 (C): HA 4.465 4.465 5.072 -0.607 RESID 15 (C): H 7.691 7.691 8.262 -0.571 RESID 16 (C): HA 4.579 4.579 4.405 0.174 RESID 16 (C): H 9.687 9.687 8.504 1.183 RESID 17 (D): HA 4.620 4.620 5.394 -0.774 RESID 17 (D): H 8.820 8.820 8.193 0.627 RESID 18 (P): HA 4.611 4.611 4.310 0.301 RESID 19 (Y): HA 4.715 4.715 4.292 0.423 RESID 19 (Y): H 8.527 8.527 7.234 1.293 RESID 20 (H): HA 4.898 4.898 4.935 -0.037 RESID 20 (H): H 9.161 9.161 8.104 1.057 RESID 21 (C): HA 4.427 4.427 4.849 -0.422 RESID 21 (C): H 8.928 8.928 8.882 0.046 RESID 22 (T): HA 4.390 4.390 4.981 -0.591 RESID 22 (T): H 9.120 9.120 9.210 -0.090 RESID 23 (P): HA 5.101 5.101 4.724 0.377 RESID 24 (P): HA 4.000 4.000 4.581 -0.581 RESID 25 (L): HA 3.960 3.960 4.527 -0.567 RESID 25 (L): H 8.119 8.119 8.624 -0.505 RESID 26 (I): HA 4.509 4.509 4.622 -0.113 RESID 26 (I): H 7.504 7.504 7.633 -0.129 RESID 27 (G): H 7.859 7.859 8.516 -0.657 RESID 28 (I): HA 4.908 4.908 5.316 -0.408 RESID 28 (I): H 8.019 8.019 7.822 0.197 RESID 29 (C): HA 4.658 4.658 5.286 -0.628 RESID 29 (C): H 8.400 8.400 8.757 -0.357 N HA C CA CB H RESID 3 (P): ----- 0.082 ----- ----- ----- ----- RESID 4 (Y): ----- 0.542 ----- ----- ----- -0.329 RESID 5 (G): ----- ----- ----- ----- ----- 0.996 RESID 6 (Y): ----- -0.078 ----- ----- ----- 0.534 RESID 7 (R): ----- -0.459 ----- ----- ----- -0.203 RESID 8 (C): ----- 0.099 ----- ----- ----- 0.351 RESID 9 (D): ----- 0.028 ----- ----- ----- -0.222 RESID 10 (G): ----- ----- ----- ----- ----- -0.130 RESID 11 (V): ----- -0.271 ----- ----- ----- 0.243 RESID 12 (I): ----- -0.279 ----- ----- ----- 0.285 RESID 13 (N): ----- -0.196 ----- ----- ----- 0.763 RESID 14 (Q): ----- -0.071 ----- ----- ----- 0.046 RESID 15 (C): ----- -0.607 ----- ----- ----- -0.571 RESID 16 (C): ----- 0.174 ----- ----- ----- 1.183 RESID 17 (D): ----- -0.774 ----- ----- ----- 0.627 RESID 18 (P): ----- 0.301 ----- ----- ----- ----- RESID 19 (Y): ----- 0.423 ----- ----- ----- 1.293 RESID 20 (H): ----- -0.037 ----- ----- ----- 1.057 RESID 21 (C): ----- -0.422 ----- ----- ----- 0.046 RESID 22 (T): ----- -0.591 ----- ----- ----- -0.090 RESID 23 (P): ----- 0.377 ----- ----- ----- ----- RESID 24 (P): ----- -0.581 ----- ----- ----- ----- RESID 25 (L): ----- -0.567 ----- ----- ----- -0.505 RESID 26 (I): ----- -0.113 ----- ----- ----- -0.129 RESID 27 (G): ----- ----- ----- ----- ----- -0.657 RESID 28 (I): ----- -0.408 ----- ----- ----- 0.197 RESID 29 (C): ----- -0.628 ----- ----- ----- -0.357 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 31 Average Difference: 0.107 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 24 Average Difference: -0.212 +/- 0.570 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.676 4.676 4.878 -0.202 RESID 2 (R): H 9.233 9.233 8.626 0.607 RESID 3 (P): HA 4.474 4.474 3.918 0.556 RESID 4 (Y): HA 4.689 4.689 4.444 0.245 RESID 4 (Y): H 7.189 7.189 7.391 -0.202 RESID 5 (G): H 9.269 9.269 8.261 1.008 RESID 6 (Y): HA 4.394 4.394 4.512 -0.118 RESID 6 (Y): H 7.861 7.861 7.796 0.065 RESID 7 (R): HA 4.677 4.677 5.085 -0.408 RESID 7 (R): H 8.225 8.225 8.559 -0.334 RESID 8 (C): HA 4.979 4.979 5.005 -0.026 RESID 8 (C): H 8.570 8.570 8.365 0.205 RESID 9 (D): HA 4.916 4.916 4.864 0.052 RESID 9 (D): H 8.540 8.540 8.726 -0.186 RESID 10 (G): H 8.269 8.269 8.122 0.147 RESID 11 (V): HA 4.082 4.082 4.109 -0.027 RESID 11 (V): H 8.329 8.329 8.257 0.072 RESID 12 (I): HA 4.154 4.154 3.932 0.222 RESID 12 (I): H 8.144 8.144 7.876 0.268 RESID 13 (N): HA 4.833 4.833 4.998 -0.165 RESID 13 (N): H 8.780 8.780 8.085 0.695 RESID 14 (Q): HA 4.475 4.475 4.379 0.096 RESID 14 (Q): H 8.546 8.546 8.491 0.055 RESID 15 (C): HA 4.465 4.465 4.795 -0.330 RESID 15 (C): H 7.691 7.691 8.101 -0.410 RESID 16 (C): HA 4.579 4.579 4.573 0.006 RESID 16 (C): H 9.687 9.687 8.566 1.121 RESID 17 (D): HA 4.620 4.620 5.386 -0.766 RESID 17 (D): H 8.820 8.820 8.483 0.337 RESID 18 (P): HA 4.611 4.611 4.359 0.252 RESID 19 (Y): HA 4.715 4.715 4.343 0.372 RESID 19 (Y): H 8.527 8.527 7.243 1.284 RESID 20 (H): HA 4.898 4.898 4.898 -0.000 RESID 20 (H): H 9.161 9.161 8.258 0.902 RESID 21 (C): HA 4.427 4.427 4.836 -0.409 RESID 21 (C): H 8.928 8.928 9.297 -0.369 RESID 22 (T): HA 4.390 4.390 4.935 -0.545 RESID 22 (T): H 9.120 9.120 9.158 -0.038 RESID 23 (P): HA 5.101 5.101 4.780 0.321 RESID 24 (P): HA 4.000 4.000 4.564 -0.564 RESID 25 (L): HA 3.960 3.960 4.434 -0.474 RESID 25 (L): H 8.119 8.119 7.635 0.484 RESID 26 (I): HA 4.509 4.509 4.551 -0.042 RESID 26 (I): H 7.504 7.504 7.612 -0.108 RESID 27 (G): H 7.859 7.859 8.396 -0.537 RESID 28 (I): HA 4.908 4.908 4.959 -0.051 RESID 28 (I): H 8.019 8.019 7.803 0.216 RESID 29 (C): HA 4.658 4.658 4.743 -0.085 RESID 29 (C): H 8.400 8.400 8.548 -0.148 N HA C CA CB H RESID 3 (P): ----- 0.556 ----- ----- ----- ----- RESID 4 (Y): ----- 0.245 ----- ----- ----- -0.202 RESID 5 (G): ----- ----- ----- ----- ----- 1.008 RESID 6 (Y): ----- -0.118 ----- ----- ----- 0.065 RESID 7 (R): ----- -0.408 ----- ----- ----- -0.334 RESID 8 (C): ----- -0.026 ----- ----- ----- 0.205 RESID 9 (D): ----- 0.052 ----- ----- ----- -0.186 RESID 10 (G): ----- ----- ----- ----- ----- 0.147 RESID 11 (V): ----- -0.027 ----- ----- ----- 0.072 RESID 12 (I): ----- 0.222 ----- ----- ----- 0.268 RESID 13 (N): ----- -0.165 ----- ----- ----- 0.695 RESID 14 (Q): ----- 0.096 ----- ----- ----- 0.055 RESID 15 (C): ----- -0.330 ----- ----- ----- -0.410 RESID 16 (C): ----- 0.006 ----- ----- ----- 1.121 RESID 17 (D): ----- -0.766 ----- ----- ----- 0.337 RESID 18 (P): ----- 0.252 ----- ----- ----- ----- RESID 19 (Y): ----- 0.372 ----- ----- ----- 1.284 RESID 20 (H): ----- -0.000 ----- ----- ----- 0.902 RESID 21 (C): ----- -0.409 ----- ----- ----- -0.369 RESID 22 (T): ----- -0.545 ----- ----- ----- -0.038 RESID 23 (P): ----- 0.321 ----- ----- ----- ----- RESID 24 (P): ----- -0.564 ----- ----- ----- ----- RESID 25 (L): ----- -0.474 ----- ----- ----- 0.484 RESID 26 (I): ----- -0.042 ----- ----- ----- -0.108 RESID 27 (G): ----- ----- ----- ----- ----- -0.537 RESID 28 (I): ----- -0.051 ----- ----- ----- 0.216 RESID 29 (C): ----- -0.085 ----- ----- ----- -0.148 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 31 Average Difference: 0.061 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 24 Average Difference: -0.214 +/- 0.504 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.676 4.676 4.887 -0.211 RESID 2 (R): H 9.233 9.233 8.587 0.646 RESID 3 (P): HA 4.474 4.474 3.628 0.846 RESID 4 (Y): HA 4.689 4.689 4.094 0.595 RESID 4 (Y): H 7.189 7.189 7.291 -0.102 RESID 5 (G): H 9.269 9.269 8.369 0.900 RESID 6 (Y): HA 4.394 4.394 4.627 -0.233 RESID 6 (Y): H 7.861 7.861 7.523 0.338 RESID 7 (R): HA 4.677 4.677 5.123 -0.446 RESID 7 (R): H 8.225 8.225 8.669 -0.444 RESID 8 (C): HA 4.979 4.979 4.821 0.158 RESID 8 (C): H 8.570 8.570 8.185 0.385 RESID 9 (D): HA 4.916 4.916 4.899 0.017 RESID 9 (D): H 8.540 8.540 8.821 -0.281 RESID 10 (G): H 8.269 8.269 7.957 0.312 RESID 11 (V): HA 4.082 4.082 4.107 -0.025 RESID 11 (V): H 8.329 8.329 8.293 0.036 RESID 12 (I): HA 4.154 4.154 4.234 -0.080 RESID 12 (I): H 8.144 8.144 7.757 0.387 RESID 13 (N): HA 4.833 4.833 5.037 -0.204 RESID 13 (N): H 8.780 8.780 8.003 0.777 RESID 14 (Q): HA 4.475 4.475 4.470 0.005 RESID 14 (Q): H 8.546 8.546 8.210 0.336 RESID 15 (C): HA 4.465 4.465 4.493 -0.028 RESID 15 (C): H 7.691 7.691 8.491 -0.800 RESID 16 (C): HA 4.579 4.579 4.561 0.018 RESID 16 (C): H 9.687 9.687 8.547 1.140 RESID 17 (D): HA 4.620 4.620 5.294 -0.674 RESID 17 (D): H 8.820 8.820 8.474 0.346 RESID 18 (P): HA 4.611 4.611 4.297 0.314 RESID 19 (Y): HA 4.715 4.715 4.277 0.438 RESID 19 (Y): H 8.527 8.527 7.084 1.443 RESID 20 (H): HA 4.898 4.898 4.901 -0.003 RESID 20 (H): H 9.161 9.161 8.158 1.003 RESID 21 (C): HA 4.427 4.427 4.565 -0.138 RESID 21 (C): H 8.928 8.928 9.193 -0.265 RESID 22 (T): HA 4.390 4.390 4.873 -0.483 RESID 22 (T): H 9.120 9.120 8.677 0.443 RESID 23 (P): HA 5.101 5.101 4.803 0.298 RESID 24 (P): HA 4.000 4.000 4.620 -0.620 RESID 25 (L): HA 3.960 3.960 4.514 -0.554 RESID 25 (L): H 8.119 8.119 8.508 -0.389 RESID 26 (I): HA 4.509 4.509 4.585 -0.076 RESID 26 (I): H 7.504 7.504 7.768 -0.264 RESID 27 (G): H 7.859 7.859 8.730 -0.871 RESID 28 (I): HA 4.908 4.908 5.478 -0.570 RESID 28 (I): H 8.019 8.019 8.074 -0.055 RESID 29 (C): HA 4.658 4.658 5.091 -0.433 RESID 29 (C): H 8.400 8.400 8.501 -0.101 N HA C CA CB H RESID 3 (P): ----- 0.846 ----- ----- ----- ----- RESID 4 (Y): ----- 0.595 ----- ----- ----- -0.102 RESID 5 (G): ----- ----- ----- ----- ----- 0.900 RESID 6 (Y): ----- -0.233 ----- ----- ----- 0.338 RESID 7 (R): ----- -0.446 ----- ----- ----- -0.444 RESID 8 (C): ----- 0.158 ----- ----- ----- 0.385 RESID 9 (D): ----- 0.017 ----- ----- ----- -0.281 RESID 10 (G): ----- ----- ----- ----- ----- 0.312 RESID 11 (V): ----- -0.025 ----- ----- ----- 0.036 RESID 12 (I): ----- -0.080 ----- ----- ----- 0.387 RESID 13 (N): ----- -0.204 ----- ----- ----- 0.777 RESID 14 (Q): ----- 0.005 ----- ----- ----- 0.336 RESID 15 (C): ----- -0.028 ----- ----- ----- -0.800 RESID 16 (C): ----- 0.018 ----- ----- ----- 1.140 RESID 17 (D): ----- -0.674 ----- ----- ----- 0.346 RESID 18 (P): ----- 0.314 ----- ----- ----- ----- RESID 19 (Y): ----- 0.438 ----- ----- ----- 1.443 RESID 20 (H): ----- -0.003 ----- ----- ----- 1.003 RESID 21 (C): ----- -0.138 ----- ----- ----- -0.265 RESID 22 (T): ----- -0.483 ----- ----- ----- 0.443 RESID 23 (P): ----- 0.298 ----- ----- ----- ----- RESID 24 (P): ----- -0.620 ----- ----- ----- ----- RESID 25 (L): ----- -0.554 ----- ----- ----- -0.389 RESID 26 (I): ----- -0.076 ----- ----- ----- -0.264 RESID 27 (G): ----- ----- ----- ----- ----- -0.871 RESID 28 (I): ----- -0.570 ----- ----- ----- -0.055 RESID 29 (C): ----- -0.433 ----- ----- ----- -0.101 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 31 Average Difference: 0.021 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 24 Average Difference: -0.205 +/- 0.595 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.676 4.676 4.989 -0.313 RESID 2 (R): H 9.233 9.233 8.620 0.613 RESID 3 (P): HA 4.474 4.474 3.826 0.648 RESID 4 (Y): HA 4.689 4.689 4.100 0.589 RESID 4 (Y): H 7.189 7.189 7.332 -0.143 RESID 5 (G): H 9.269 9.269 8.412 0.857 RESID 6 (Y): HA 4.394 4.394 4.630 -0.236 RESID 6 (Y): H 7.861 7.861 7.562 0.299 RESID 7 (R): HA 4.677 4.677 5.245 -0.568 RESID 7 (R): H 8.225 8.225 8.702 -0.477 RESID 8 (C): HA 4.979 4.979 5.033 -0.054 RESID 8 (C): H 8.570 8.570 8.701 -0.131 RESID 9 (D): HA 4.916 4.916 5.006 -0.090 RESID 9 (D): H 8.540 8.540 8.678 -0.138 RESID 10 (G): H 8.269 8.269 8.053 0.216 RESID 11 (V): HA 4.082 4.082 4.245 -0.163 RESID 11 (V): H 8.329 8.329 8.194 0.135 RESID 12 (I): HA 4.154 4.154 4.134 0.020 RESID 12 (I): H 8.144 8.144 8.006 0.138 RESID 13 (N): HA 4.833 4.833 4.911 -0.078 RESID 13 (N): H 8.780 8.780 7.953 0.827 RESID 14 (Q): HA 4.475 4.475 4.460 0.016 RESID 14 (Q): H 8.546 8.546 8.428 0.118 RESID 15 (C): HA 4.465 4.465 5.105 -0.640 RESID 15 (C): H 7.691 7.691 8.210 -0.519 RESID 16 (C): HA 4.579 4.579 4.462 0.117 RESID 16 (C): H 9.687 9.687 8.683 1.004 RESID 17 (D): HA 4.620 4.620 5.275 -0.655 RESID 17 (D): H 8.820 8.820 8.102 0.718 RESID 18 (P): HA 4.611 4.611 4.377 0.234 RESID 19 (Y): HA 4.715 4.715 4.276 0.439 RESID 19 (Y): H 8.527 8.527 7.302 1.225 RESID 20 (H): HA 4.898 4.898 4.892 0.006 RESID 20 (H): H 9.161 9.161 8.227 0.934 RESID 21 (C): HA 4.427 4.427 4.852 -0.425 RESID 21 (C): H 8.928 8.928 9.112 -0.184 RESID 22 (T): HA 4.390 4.390 4.902 -0.512 RESID 22 (T): H 9.120 9.120 8.816 0.304 RESID 23 (P): HA 5.101 5.101 4.744 0.357 RESID 24 (P): HA 4.000 4.000 4.610 -0.610 RESID 25 (L): HA 3.960 3.960 4.504 -0.544 RESID 25 (L): H 8.119 8.119 8.455 -0.336 RESID 26 (I): HA 4.509 4.509 4.875 -0.366 RESID 26 (I): H 7.504 7.504 7.827 -0.323 RESID 27 (G): H 7.859 7.859 8.678 -0.819 RESID 28 (I): HA 4.908 4.908 5.140 -0.232 RESID 28 (I): H 8.019 8.019 8.031 -0.012 RESID 29 (C): HA 4.658 4.658 5.209 -0.551 RESID 29 (C): H 8.400 8.400 8.250 0.150 N HA C CA CB H RESID 3 (P): ----- 0.648 ----- ----- ----- ----- RESID 4 (Y): ----- 0.589 ----- ----- ----- -0.143 RESID 5 (G): ----- ----- ----- ----- ----- 0.857 RESID 6 (Y): ----- -0.236 ----- ----- ----- 0.299 RESID 7 (R): ----- -0.568 ----- ----- ----- -0.477 RESID 8 (C): ----- -0.054 ----- ----- ----- -0.131 RESID 9 (D): ----- -0.090 ----- ----- ----- -0.138 RESID 10 (G): ----- ----- ----- ----- ----- 0.216 RESID 11 (V): ----- -0.163 ----- ----- ----- 0.135 RESID 12 (I): ----- 0.020 ----- ----- ----- 0.138 RESID 13 (N): ----- -0.078 ----- ----- ----- 0.827 RESID 14 (Q): ----- 0.016 ----- ----- ----- 0.118 RESID 15 (C): ----- -0.640 ----- ----- ----- -0.519 RESID 16 (C): ----- 0.117 ----- ----- ----- 1.004 RESID 17 (D): ----- -0.655 ----- ----- ----- 0.718 RESID 18 (P): ----- 0.234 ----- ----- ----- ----- RESID 19 (Y): ----- 0.439 ----- ----- ----- 1.225 RESID 20 (H): ----- 0.006 ----- ----- ----- 0.934 RESID 21 (C): ----- -0.425 ----- ----- ----- -0.184 RESID 22 (T): ----- -0.512 ----- ----- ----- 0.304 RESID 23 (P): ----- 0.357 ----- ----- ----- ----- RESID 24 (P): ----- -0.610 ----- ----- ----- ----- RESID 25 (L): ----- -0.544 ----- ----- ----- -0.336 RESID 26 (I): ----- -0.366 ----- ----- ----- -0.323 RESID 27 (G): ----- ----- ----- ----- ----- -0.819 RESID 28 (I): ----- -0.232 ----- ----- ----- -0.012 RESID 29 (C): ----- -0.551 ----- ----- ----- 0.150 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 31 Average Difference: 0.082 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 24 Average Difference: -0.186 +/- 0.537 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.676 4.676 4.816 -0.140 RESID 2 (R): H 9.233 9.233 8.522 0.711 RESID 3 (P): HA 4.474 4.474 3.774 0.700 RESID 4 (Y): HA 4.689 4.689 4.407 0.282 RESID 4 (Y): H 7.189 7.189 7.213 -0.024 RESID 5 (G): H 9.269 9.269 8.368 0.901 RESID 6 (Y): HA 4.394 4.394 4.530 -0.136 RESID 6 (Y): H 7.861 7.861 7.795 0.066 RESID 7 (R): HA 4.677 4.677 4.842 -0.165 RESID 7 (R): H 8.225 8.225 8.552 -0.327 RESID 8 (C): HA 4.979 4.979 4.870 0.108 RESID 8 (C): H 8.570 8.570 8.085 0.485 RESID 9 (D): HA 4.916 4.916 5.118 -0.202 RESID 9 (D): H 8.540 8.540 8.772 -0.232 RESID 10 (G): H 8.269 8.269 8.105 0.164 RESID 11 (V): HA 4.082 4.082 4.072 0.010 RESID 11 (V): H 8.329 8.329 8.313 0.016 RESID 12 (I): HA 4.154 4.154 4.299 -0.145 RESID 12 (I): H 8.144 8.144 7.728 0.416 RESID 13 (N): HA 4.833 4.833 4.813 0.020 RESID 13 (N): H 8.780 8.780 8.273 0.507 RESID 14 (Q): HA 4.475 4.475 4.612 -0.137 RESID 14 (Q): H 8.546 8.546 7.832 0.714 RESID 15 (C): HA 4.465 4.465 4.463 0.002 RESID 15 (C): H 7.691 7.691 8.581 -0.890 RESID 16 (C): HA 4.579 4.579 4.364 0.215 RESID 16 (C): H 9.687 9.687 8.474 1.213 RESID 17 (D): HA 4.620 4.620 5.342 -0.722 RESID 17 (D): H 8.820 8.820 8.487 0.333 RESID 18 (P): HA 4.611 4.611 4.339 0.272 RESID 19 (Y): HA 4.715 4.715 4.335 0.380 RESID 19 (Y): H 8.527 8.527 7.195 1.332 RESID 20 (H): HA 4.898 4.898 4.912 -0.014 RESID 20 (H): H 9.161 9.161 8.247 0.914 RESID 21 (C): HA 4.427 4.427 4.780 -0.353 RESID 21 (C): H 8.928 8.928 9.369 -0.441 RESID 22 (T): HA 4.390 4.390 4.854 -0.464 RESID 22 (T): H 9.120 9.120 9.080 0.040 RESID 23 (P): HA 5.101 5.101 4.717 0.384 RESID 24 (P): HA 4.000 4.000 4.567 -0.567 RESID 25 (L): HA 3.960 3.960 4.452 -0.492 RESID 25 (L): H 8.119 8.119 7.705 0.414 RESID 26 (I): HA 4.509 4.509 4.864 -0.355 RESID 26 (I): H 7.504 7.504 7.621 -0.117 RESID 27 (G): H 7.859 7.859 8.452 -0.593 RESID 28 (I): HA 4.908 4.908 4.977 -0.069 RESID 28 (I): H 8.019 8.019 7.779 0.240 RESID 29 (C): HA 4.658 4.658 4.879 -0.221 RESID 29 (C): H 8.400 8.400 8.699 -0.299 N HA C CA CB H RESID 3 (P): ----- 0.700 ----- ----- ----- ----- RESID 4 (Y): ----- 0.282 ----- ----- ----- -0.024 RESID 5 (G): ----- ----- ----- ----- ----- 0.901 RESID 6 (Y): ----- -0.136 ----- ----- ----- 0.066 RESID 7 (R): ----- -0.165 ----- ----- ----- -0.327 RESID 8 (C): ----- 0.108 ----- ----- ----- 0.485 RESID 9 (D): ----- -0.202 ----- ----- ----- -0.232 RESID 10 (G): ----- ----- ----- ----- ----- 0.164 RESID 11 (V): ----- 0.010 ----- ----- ----- 0.016 RESID 12 (I): ----- -0.145 ----- ----- ----- 0.416 RESID 13 (N): ----- 0.020 ----- ----- ----- 0.507 RESID 14 (Q): ----- -0.137 ----- ----- ----- 0.714 RESID 15 (C): ----- 0.002 ----- ----- ----- -0.890 RESID 16 (C): ----- 0.215 ----- ----- ----- 1.213 RESID 17 (D): ----- -0.722 ----- ----- ----- 0.333 RESID 18 (P): ----- 0.272 ----- ----- ----- ----- RESID 19 (Y): ----- 0.380 ----- ----- ----- 1.332 RESID 20 (H): ----- -0.014 ----- ----- ----- 0.914 RESID 21 (C): ----- -0.353 ----- ----- ----- -0.441 RESID 22 (T): ----- -0.464 ----- ----- ----- 0.040 RESID 23 (P): ----- 0.384 ----- ----- ----- ----- RESID 24 (P): ----- -0.567 ----- ----- ----- ----- RESID 25 (L): ----- -0.492 ----- ----- ----- 0.414 RESID 26 (I): ----- -0.355 ----- ----- ----- -0.117 RESID 27 (G): ----- ----- ----- ----- ----- -0.593 RESID 28 (I): ----- -0.069 ----- ----- ----- 0.240 RESID 29 (C): ----- -0.221 ----- ----- ----- -0.299 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 31 Average Difference: 0.038 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 24 Average Difference: -0.231 +/- 0.562 ppm