For BMRB entry 25783: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.755 4.755 4.643 0.112 RESID 2 (P): CB 27.521 27.521 32.432 -4.911 RESID 3 (T): HA 4.661 4.661 4.284 0.377 RESID 3 (T): CA 58.119 58.119 60.516 -2.397 RESID 3 (T): CB 67.067 67.067 69.299 -2.232 RESID 3 (T): H 7.697 7.697 7.811 -0.114 RESID 4 (P): HA 4.163 4.163 4.260 -0.097 RESID 4 (P): CA 60.219 60.219 62.884 -2.665 RESID 4 (P): CB 28.224 28.224 32.097 -3.873 RESID 5 (M): HA 4.630 4.630 4.490 0.140 RESID 5 (M): CB 31.723 31.723 32.649 -0.926 RESID 5 (M): H 7.527 7.527 7.500 0.027 RESID 6 (V): HA 3.842 3.842 3.833 0.009 RESID 6 (V): CA 61.277 61.277 62.495 -1.218 RESID 6 (V): CB 29.281 29.281 31.354 -2.073 RESID 6 (V): H 8.442 8.442 8.670 -0.228 RESID 7 (G): CA 42.283 42.283 44.728 -2.445 RESID 7 (G): H 8.267 8.267 7.635 0.632 RESID 8 (L): HA 4.086 4.086 4.341 -0.255 RESID 8 (L): CA 52.134 52.134 55.382 -3.248 RESID 8 (L): CB 39.958 39.958 42.701 -2.743 RESID 8 (L): H 6.472 6.472 8.001 -1.529 RESID 9 (D): HA 4.670 4.670 4.960 -0.290 RESID 9 (D): CB 39.699 39.699 43.201 -3.502 RESID 9 (D): H 8.401 8.401 8.231 0.170 RESID 10 (S): HA 4.254 4.254 4.210 0.044 RESID 10 (S): CA 57.056 57.056 60.127 -3.071 RESID 10 (S): CB 60.570 60.570 63.637 -3.067 RESID 10 (S): H 9.124 9.124 9.307 -0.183 RESID 11 (V): HA 4.084 4.084 4.274 -0.190 RESID 11 (V): CA 61.750 61.750 63.241 -1.491 RESID 11 (V): CB 30.568 30.568 33.724 -3.156 RESID 11 (V): H 8.901 8.901 8.510 0.391 RESID 12 (S): HA 4.436 4.436 4.608 -0.172 RESID 12 (S): CA 55.999 55.999 58.523 -2.523 RESID 12 (S): CB 61.279 61.279 65.252 -3.973 RESID 12 (S): H 7.699 7.699 8.454 -0.755 RESID 13 (G): CA 42.303 42.303 44.759 -2.456 RESID 13 (G): H 8.537 8.537 8.007 0.530 RESID 14 (Q): HA 4.261 4.261 4.220 0.041 RESID 14 (Q): CA 53.044 53.044 56.499 -3.455 RESID 14 (Q): CB 26.805 26.805 29.310 -2.505 RESID 14 (Q): H 8.150 8.150 8.537 -0.387 RESID 15 (Y): HA 4.934 4.934 4.979 -0.045 RESID 15 (Y): CB 37.370 37.370 41.030 -3.660 RESID 15 (Y): H 8.232 8.232 7.345 0.887 RESID 16 (W): HA 4.197 4.197 4.978 -0.781 RESID 16 (W): CA 54.464 54.464 57.947 -3.483 RESID 16 (W): CB 28.028 28.028 30.071 -2.043 RESID 16 (W): H 8.641 8.641 8.903 -0.262 RESID 17 (D): HA 4.295 4.295 4.581 -0.286 RESID 17 (D): CA 50.728 50.728 53.673 -2.945 RESID 17 (D): CB 37.014 37.014 41.494 -4.480 RESID 17 (D): H 7.381 7.381 8.715 -1.334 RESID 18 (Q): HA 3.421 3.421 4.568 -1.147 RESID 18 (Q): CA 53.543 53.543 55.373 -1.830 RESID 18 (Q): CB 26.467 26.467 28.828 -2.361 RESID 18 (Q): H 7.690 7.690 8.313 -0.623 RESID 19 (H): HA 4.475 4.475 4.658 -0.183 RESID 19 (H): CA 52.135 52.135 56.039 -3.904 RESID 19 (H): CB 26.464 26.464 30.410 -3.946 RESID 19 (H): H 8.232 8.232 8.058 0.174 RESID 20 (A): HA 4.421 4.421 4.590 -0.169 RESID 20 (A): CA 47.918 47.918 50.627 -2.709 RESID 20 (A): CB 15.213 15.213 18.854 -3.641 RESID 20 (A): H 8.285 8.285 8.578 -0.293 RESID 21 (P): HA 4.291 4.291 4.584 -0.293 RESID 21 (P): CA 60.368 60.368 62.526 -2.158 RESID 21 (P): CB 29.244 29.244 30.028 -0.784 RESID 22 (L): HA 4.144 4.144 4.474 -0.330 RESID 22 (L): CA 52.327 52.327 55.025 -2.698 RESID 22 (L): CB 39.612 39.612 42.441 -2.829 RESID 22 (L): H 8.178 8.178 8.025 0.153 RESID 23 (A): HA 4.200 4.200 5.020 -0.820 RESID 23 (A): CA 49.479 49.479 51.582 -2.103 RESID 23 (A): CB 16.576 16.576 21.031 -4.455 RESID 23 (A): H 8.121 8.121 8.775 -0.654 N HA C CA CB H RESID 3 (T): ----- 0.377 ----- -2.397 -2.232 -0.114 RESID 4 (P): ----- -0.097 ----- -2.665 -3.873 ----- RESID 5 (M): ----- 0.140 ----- ----- -0.926 0.027 RESID 6 (V): ----- 0.009 ----- -1.218 -2.073 -0.228 RESID 7 (G): ----- ----- ----- -2.445 ----- 0.632 RESID 8 (L): ----- -0.255 ----- -3.248 -2.743 -1.529 RESID 9 (D): ----- -0.290 ----- ----- -3.502 0.170 RESID 10 (S): ----- 0.044 ----- -3.071 -3.067 -0.183 RESID 11 (V): ----- -0.190 ----- -1.491 -3.156 0.391 RESID 12 (S): ----- -0.172 ----- -2.523 -3.973 -0.755 RESID 13 (G): ----- ----- ----- -2.456 ----- 0.530 RESID 14 (Q): ----- 0.041 ----- -3.455 -2.505 -0.387 RESID 15 (Y): ----- -0.045 ----- ----- -3.660 0.887 RESID 16 (W): ----- -0.781 ----- -3.483 -2.043 -0.262 RESID 17 (D): ----- -0.286 ----- -2.945 -4.480 -1.334 RESID 18 (Q): ----- -1.147 ----- -1.830 -2.361 -0.623 RESID 19 (H): ----- -0.183 ----- -3.904 -3.946 0.174 RESID 20 (A): ----- -0.169 ----- -2.709 -3.641 -0.293 RESID 21 (P): ----- -0.293 ----- -2.158 -0.784 ----- RESID 22 (L): ----- -0.330 ----- -2.698 -2.829 0.153 RESID 23 (A): ----- -0.820 ----- -2.103 -4.455 -0.654 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.468 ppm Count: 24 Average Difference: 0.244 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.687 ppm Count: 18 Average Difference: 2.600 +/- 0.697 ppm DATA CS_STAT_INFO CB RMS: 3.248 ppm Count: 20 Average Difference: 3.058 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 19 Average Difference: 0.179 +/- 0.624 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.755 4.755 4.575 0.180 RESID 2 (P): CB 27.521 27.521 32.793 -5.272 RESID 3 (T): HA 4.661 4.661 4.291 0.370 RESID 3 (T): CA 58.119 58.119 60.259 -2.140 RESID 3 (T): CB 67.067 67.067 69.370 -2.303 RESID 3 (T): H 7.697 7.697 7.649 0.048 RESID 4 (P): HA 4.163 4.163 4.327 -0.164 RESID 4 (P): CA 60.219 60.219 63.083 -2.864 RESID 4 (P): CB 28.224 28.224 32.004 -3.780 RESID 5 (M): HA 4.630 4.630 4.536 0.094 RESID 5 (M): CB 31.723 31.723 32.141 -0.418 RESID 5 (M): H 7.527 7.527 7.480 0.047 RESID 6 (V): HA 3.842 3.842 3.787 0.055 RESID 6 (V): CA 61.277 61.277 63.282 -2.006 RESID 6 (V): CB 29.281 29.281 30.502 -1.221 RESID 6 (V): H 8.442 8.442 8.522 -0.080 RESID 7 (G): CA 42.283 42.283 45.632 -3.349 RESID 7 (G): H 8.267 8.267 8.537 -0.270 RESID 8 (L): HA 4.086 4.086 4.936 -0.850 RESID 8 (L): CA 52.134 52.134 53.072 -0.938 RESID 8 (L): CB 39.958 39.958 44.815 -4.857 RESID 8 (L): H 6.472 6.472 7.673 -1.201 RESID 9 (D): HA 4.670 4.670 4.788 -0.118 RESID 9 (D): CB 39.699 39.699 43.543 -3.844 RESID 9 (D): H 8.401 8.401 8.607 -0.206 RESID 10 (S): HA 4.254 4.254 4.312 -0.058 RESID 10 (S): CA 57.056 57.056 61.111 -4.055 RESID 10 (S): CB 60.570 60.570 63.715 -3.144 RESID 10 (S): H 9.124 9.124 8.772 0.352 RESID 11 (V): HA 4.084 4.084 4.080 0.004 RESID 11 (V): CA 61.750 61.750 62.651 -0.901 RESID 11 (V): CB 30.568 30.568 33.329 -2.761 RESID 11 (V): H 8.901 8.901 7.808 1.093 RESID 12 (S): HA 4.436 4.436 4.601 -0.165 RESID 12 (S): CA 55.999 55.999 57.686 -1.687 RESID 12 (S): CB 61.279 61.279 64.502 -3.223 RESID 12 (S): H 7.699 7.699 8.065 -0.366 RESID 13 (G): CA 42.303 42.303 44.825 -2.522 RESID 13 (G): H 8.537 8.537 8.368 0.169 RESID 14 (Q): HA 4.261 4.261 4.450 -0.189 RESID 14 (Q): CA 53.044 53.044 55.082 -2.038 RESID 14 (Q): CB 26.805 26.805 29.835 -3.030 RESID 14 (Q): H 8.150 8.150 8.723 -0.573 RESID 15 (Y): HA 4.934 4.934 5.248 -0.314 RESID 15 (Y): CB 37.370 37.370 41.605 -4.234 RESID 15 (Y): H 8.232 8.232 7.612 0.620 RESID 16 (W): HA 4.197 4.197 4.879 -0.682 RESID 16 (W): CA 54.464 54.464 58.976 -4.512 RESID 16 (W): CB 28.028 28.028 30.333 -2.305 RESID 16 (W): H 8.641 8.641 9.143 -0.502 RESID 17 (D): HA 4.295 4.295 4.853 -0.558 RESID 17 (D): CA 50.728 50.728 53.025 -2.297 RESID 17 (D): CB 37.014 37.014 43.190 -6.176 RESID 17 (D): H 7.381 7.381 8.751 -1.370 RESID 18 (Q): HA 3.421 3.421 4.347 -0.926 RESID 18 (Q): CA 53.543 53.543 55.332 -1.789 RESID 18 (Q): CB 26.467 26.467 28.859 -2.392 RESID 18 (Q): H 7.690 7.690 8.454 -0.764 RESID 19 (H): HA 4.475 4.475 4.518 -0.043 RESID 19 (H): CA 52.135 52.135 56.249 -4.114 RESID 19 (H): CB 26.464 26.464 30.278 -3.814 RESID 19 (H): H 8.232 8.232 7.323 0.909 RESID 20 (A): HA 4.421 4.421 4.212 0.209 RESID 20 (A): CA 47.918 47.918 51.515 -3.597 RESID 20 (A): CB 15.213 15.213 17.341 -2.128 RESID 20 (A): H 8.285 8.285 8.922 -0.637 RESID 21 (P): HA 4.291 4.291 4.556 -0.265 RESID 21 (P): CA 60.368 60.368 62.807 -2.439 RESID 21 (P): CB 29.244 29.244 29.844 -0.600 RESID 22 (L): HA 4.144 4.144 4.415 -0.271 RESID 22 (L): CA 52.327 52.327 55.036 -2.709 RESID 22 (L): CB 39.612 39.612 42.465 -2.853 RESID 22 (L): H 8.178 8.178 7.698 0.480 RESID 23 (A): HA 4.200 4.200 4.900 -0.700 RESID 23 (A): CA 49.479 49.479 51.830 -2.351 RESID 23 (A): CB 16.576 16.576 21.069 -4.493 RESID 23 (A): H 8.121 8.121 8.778 -0.657 N HA C CA CB H RESID 3 (T): ----- 0.370 ----- -2.140 -2.303 0.048 RESID 4 (P): ----- -0.164 ----- -2.864 -3.780 ----- RESID 5 (M): ----- 0.094 ----- ----- -0.418 0.047 RESID 6 (V): ----- 0.055 ----- -2.006 -1.221 -0.080 RESID 7 (G): ----- ----- ----- -3.349 ----- -0.270 RESID 8 (L): ----- -0.850 ----- -0.938 -4.857 -1.201 RESID 9 (D): ----- -0.118 ----- ----- -3.844 -0.206 RESID 10 (S): ----- -0.058 ----- -4.055 -3.144 0.352 RESID 11 (V): ----- 0.004 ----- -0.901 -2.761 1.093 RESID 12 (S): ----- -0.165 ----- -1.687 -3.223 -0.366 RESID 13 (G): ----- ----- ----- -2.522 ----- 0.169 RESID 14 (Q): ----- -0.189 ----- -2.038 -3.030 -0.573 RESID 15 (Y): ----- -0.314 ----- ----- -4.234 0.620 RESID 16 (W): ----- -0.682 ----- -4.512 -2.305 -0.502 RESID 17 (D): ----- -0.558 ----- -2.297 -6.176 -1.370 RESID 18 (Q): ----- -0.926 ----- -1.789 -2.392 -0.764 RESID 19 (H): ----- -0.043 ----- -4.114 -3.814 0.909 RESID 20 (A): ----- 0.209 ----- -3.597 -2.128 -0.637 RESID 21 (P): ----- -0.265 ----- -2.439 -0.600 ----- RESID 22 (L): ----- -0.271 ----- -2.709 -2.853 0.480 RESID 23 (A): ----- -0.700 ----- -2.351 -4.493 -0.657 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.499 ppm Count: 24 Average Difference: 0.266 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.759 ppm Count: 18 Average Difference: 2.573 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 3.460 ppm Count: 20 Average Difference: 3.142 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 19 Average Difference: 0.153 +/- 0.664 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.755 4.755 4.700 0.055 RESID 2 (P): CB 27.521 27.521 30.263 -2.742 RESID 3 (T): HA 4.661 4.661 4.729 -0.068 RESID 3 (T): CA 58.119 58.119 57.869 0.250 RESID 3 (T): CB 67.067 67.067 70.172 -3.105 RESID 3 (T): H 7.697 7.697 7.622 0.075 RESID 4 (P): HA 4.163 4.163 4.111 0.052 RESID 4 (P): CA 60.219 60.219 63.660 -3.441 RESID 4 (P): CB 28.224 28.224 32.142 -3.917 RESID 5 (M): HA 4.630 4.630 4.412 0.218 RESID 5 (M): CB 31.723 31.723 31.729 -0.006 RESID 5 (M): H 7.527 7.527 7.573 -0.046 RESID 6 (V): HA 3.842 3.842 4.329 -0.487 RESID 6 (V): CA 61.277 61.277 62.405 -1.128 RESID 6 (V): CB 29.281 29.281 32.182 -2.901 RESID 6 (V): H 8.442 8.442 8.071 0.371 RESID 7 (G): CA 42.283 42.283 44.870 -2.587 RESID 7 (G): H 8.267 8.267 8.237 0.030 RESID 8 (L): HA 4.086 4.086 4.738 -0.652 RESID 8 (L): CA 52.134 52.134 53.525 -1.391 RESID 8 (L): CB 39.958 39.958 44.053 -4.095 RESID 8 (L): H 6.472 6.472 8.020 -1.548 RESID 9 (D): HA 4.670 4.670 4.805 -0.135 RESID 9 (D): CB 39.699 39.699 44.176 -4.477 RESID 9 (D): H 8.401 8.401 8.316 0.085 RESID 10 (S): HA 4.254 4.254 4.259 -0.005 RESID 10 (S): CA 57.056 57.056 60.667 -3.611 RESID 10 (S): CB 60.570 60.570 63.617 -3.046 RESID 10 (S): H 9.124 9.124 8.585 0.539 RESID 11 (V): HA 4.084 4.084 4.220 -0.136 RESID 11 (V): CA 61.750 61.750 62.498 -0.748 RESID 11 (V): CB 30.568 30.568 33.319 -2.751 RESID 11 (V): H 8.901 8.901 8.200 0.701 RESID 12 (S): HA 4.436 4.436 4.587 -0.151 RESID 12 (S): CA 55.999 55.999 57.770 -1.770 RESID 12 (S): CB 61.279 61.279 64.995 -3.716 RESID 12 (S): H 7.699 7.699 7.869 -0.170 RESID 13 (G): CA 42.303 42.303 44.510 -2.207 RESID 13 (G): H 8.537 8.537 8.310 0.227 RESID 14 (Q): HA 4.261 4.261 4.076 0.185 RESID 14 (Q): CA 53.044 53.044 57.236 -4.192 RESID 14 (Q): CB 26.805 26.805 28.756 -1.951 RESID 14 (Q): H 8.150 8.150 8.525 -0.375 RESID 15 (Y): HA 4.934 4.934 5.200 -0.266 RESID 15 (Y): CB 37.370 37.370 41.497 -4.127 RESID 15 (Y): H 8.232 8.232 7.453 0.779 RESID 16 (W): HA 4.197 4.197 4.903 -0.706 RESID 16 (W): CA 54.464 54.464 58.005 -3.541 RESID 16 (W): CB 28.028 28.028 29.822 -1.794 RESID 16 (W): H 8.641 8.641 9.126 -0.485 RESID 17 (D): HA 4.295 4.295 4.652 -0.357 RESID 17 (D): CA 50.728 50.728 53.675 -2.947 RESID 17 (D): CB 37.014 37.014 42.306 -5.292 RESID 17 (D): H 7.381 7.381 8.671 -1.290 RESID 18 (Q): HA 3.421 3.421 4.552 -1.131 RESID 18 (Q): CA 53.543 53.543 54.911 -1.368 RESID 18 (Q): CB 26.467 26.467 28.898 -2.430 RESID 18 (Q): H 7.690 7.690 8.497 -0.807 RESID 19 (H): HA 4.475 4.475 4.440 0.035 RESID 19 (H): CA 52.135 52.135 57.453 -5.318 RESID 19 (H): CB 26.464 26.464 30.670 -4.206 RESID 19 (H): H 8.232 8.232 8.222 0.010 RESID 20 (A): HA 4.421 4.421 4.014 0.407 RESID 20 (A): CA 47.918 47.918 51.908 -3.990 RESID 20 (A): CB 15.213 15.213 17.245 -2.032 RESID 20 (A): H 8.285 8.285 8.120 0.165 RESID 21 (P): HA 4.291 4.291 4.454 -0.163 RESID 21 (P): CA 60.368 60.368 62.760 -2.392 RESID 21 (P): CB 29.244 29.244 32.623 -3.379 RESID 22 (L): HA 4.144 4.144 4.850 -0.706 RESID 22 (L): CA 52.327 52.327 54.151 -1.824 RESID 22 (L): CB 39.612 39.612 43.759 -4.147 RESID 22 (L): H 8.178 8.178 7.974 0.204 RESID 23 (A): HA 4.200 4.200 4.638 -0.438 RESID 23 (A): CA 49.479 49.479 52.045 -2.566 RESID 23 (A): CB 16.576 16.576 18.590 -2.014 RESID 23 (A): H 8.121 8.121 8.777 -0.656 N HA C CA CB H RESID 3 (T): ----- -0.068 ----- 0.250 -3.105 0.075 RESID 4 (P): ----- 0.052 ----- -3.441 -3.917 ----- RESID 5 (M): ----- 0.218 ----- ----- -0.006 -0.046 RESID 6 (V): ----- -0.487 ----- -1.128 -2.901 0.371 RESID 7 (G): ----- ----- ----- -2.587 ----- 0.030 RESID 8 (L): ----- -0.652 ----- -1.391 -4.095 -1.548 RESID 9 (D): ----- -0.135 ----- ----- -4.477 0.085 RESID 10 (S): ----- -0.005 ----- -3.611 -3.046 0.539 RESID 11 (V): ----- -0.136 ----- -0.748 -2.751 0.701 RESID 12 (S): ----- -0.151 ----- -1.770 -3.716 -0.170 RESID 13 (G): ----- ----- ----- -2.207 ----- 0.227 RESID 14 (Q): ----- 0.185 ----- -4.192 -1.951 -0.375 RESID 15 (Y): ----- -0.266 ----- ----- -4.127 0.779 RESID 16 (W): ----- -0.706 ----- -3.541 -1.794 -0.485 RESID 17 (D): ----- -0.357 ----- -2.947 -5.292 -1.290 RESID 18 (Q): ----- -1.131 ----- -1.368 -2.430 -0.807 RESID 19 (H): ----- 0.035 ----- -5.318 -4.206 0.010 RESID 20 (A): ----- 0.407 ----- -3.990 -2.032 0.165 RESID 21 (P): ----- -0.163 ----- -2.392 -3.379 ----- RESID 22 (L): ----- -0.706 ----- -1.824 -4.147 0.204 RESID 23 (A): ----- -0.438 ----- -2.566 -2.014 -0.656 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 24 Average Difference: 0.241 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.828 ppm Count: 18 Average Difference: 2.487 +/- 1.384 ppm DATA CS_STAT_INFO CB RMS: 3.323 ppm Count: 20 Average Difference: 3.106 +/- 1.211 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 19 Average Difference: 0.115 +/- 0.622 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.755 4.755 4.471 0.284 RESID 2 (P): CB 27.521 27.521 32.181 -4.660 RESID 3 (T): HA 4.661 4.661 4.490 0.171 RESID 3 (T): CA 58.119 58.119 59.977 -1.859 RESID 3 (T): CB 67.067 67.067 69.178 -2.111 RESID 3 (T): H 7.697 7.697 7.685 0.012 RESID 4 (P): HA 4.163 4.163 4.474 -0.311 RESID 4 (P): CA 60.219 60.219 62.993 -2.774 RESID 4 (P): CB 28.224 28.224 31.925 -3.701 RESID 5 (M): HA 4.630 4.630 4.521 0.109 RESID 5 (M): CB 31.723 31.723 30.891 0.832 RESID 5 (M): H 7.527 7.527 7.582 -0.055 RESID 6 (V): HA 3.842 3.842 4.058 -0.216 RESID 6 (V): CA 61.277 61.277 62.330 -1.053 RESID 6 (V): CB 29.281 29.281 31.982 -2.700 RESID 6 (V): H 8.442 8.442 8.494 -0.052 RESID 7 (G): CA 42.283 42.283 45.115 -2.832 RESID 7 (G): H 8.267 8.267 8.093 0.174 RESID 8 (L): HA 4.086 4.086 4.619 -0.533 RESID 8 (L): CA 52.134 52.134 53.788 -1.654 RESID 8 (L): CB 39.958 39.958 44.896 -4.938 RESID 8 (L): H 6.472 6.472 8.039 -1.567 RESID 9 (D): HA 4.670 4.670 5.056 -0.386 RESID 9 (D): CB 39.699 39.699 44.307 -4.608 RESID 9 (D): H 8.401 8.401 8.335 0.066 RESID 10 (S): HA 4.254 4.254 4.440 -0.186 RESID 10 (S): CA 57.056 57.056 60.089 -3.033 RESID 10 (S): CB 60.570 60.570 64.204 -3.635 RESID 10 (S): H 9.124 9.124 9.092 0.032 RESID 11 (V): HA 4.084 4.084 4.248 -0.164 RESID 11 (V): CA 61.750 61.750 62.655 -0.905 RESID 11 (V): CB 30.568 30.568 33.345 -2.777 RESID 11 (V): H 8.901 8.901 8.323 0.578 RESID 12 (S): HA 4.436 4.436 4.603 -0.167 RESID 12 (S): CA 55.999 55.999 58.055 -2.056 RESID 12 (S): CB 61.279 61.279 65.448 -4.169 RESID 12 (S): H 7.699 7.699 8.336 -0.637 RESID 13 (G): CA 42.303 42.303 44.757 -2.454 RESID 13 (G): H 8.537 8.537 8.567 -0.030 RESID 14 (Q): HA 4.261 4.261 4.342 -0.081 RESID 14 (Q): CA 53.044 53.044 56.338 -3.294 RESID 14 (Q): CB 26.805 26.805 27.469 -0.664 RESID 14 (Q): H 8.150 8.150 8.651 -0.501 RESID 15 (Y): HA 4.934 4.934 5.112 -0.178 RESID 15 (Y): CB 37.370 37.370 42.314 -4.944 RESID 15 (Y): H 8.232 8.232 8.163 0.069 RESID 16 (W): HA 4.197 4.197 4.735 -0.538 RESID 16 (W): CA 54.464 54.464 58.446 -3.982 RESID 16 (W): CB 28.028 28.028 29.964 -1.936 RESID 16 (W): H 8.641 8.641 9.221 -0.580 RESID 17 (D): HA 4.295 4.295 4.833 -0.538 RESID 17 (D): CA 50.728 50.728 52.489 -1.761 RESID 17 (D): CB 37.014 37.014 39.497 -2.483 RESID 17 (D): H 7.381 7.381 8.814 -1.433 RESID 18 (Q): HA 3.421 3.421 4.400 -0.979 RESID 18 (Q): CA 53.543 53.543 54.817 -1.274 RESID 18 (Q): CB 26.467 26.467 31.047 -4.580 RESID 18 (Q): H 7.690 7.690 7.946 -0.256 RESID 19 (H): HA 4.475 4.475 4.191 0.284 RESID 19 (H): CA 52.135 52.135 56.888 -4.753 RESID 19 (H): CB 26.464 26.464 26.847 -0.383 RESID 19 (H): H 8.232 8.232 8.320 -0.088 RESID 20 (A): HA 4.421 4.421 4.403 0.018 RESID 20 (A): CA 47.918 47.918 51.047 -3.129 RESID 20 (A): CB 15.213 15.213 18.979 -3.766 RESID 20 (A): H 8.285 8.285 8.056 0.229 RESID 21 (P): HA 4.291 4.291 4.324 -0.033 RESID 21 (P): CA 60.368 60.368 64.344 -3.976 RESID 21 (P): CB 29.244 29.244 31.367 -2.123 RESID 22 (L): HA 4.144 4.144 3.978 0.166 RESID 22 (L): CA 52.327 52.327 55.791 -3.465 RESID 22 (L): CB 39.612 39.612 40.532 -0.920 RESID 22 (L): H 8.178 8.178 8.552 -0.374 RESID 23 (A): HA 4.200 4.200 4.676 -0.476 RESID 23 (A): CA 49.479 49.479 51.567 -2.088 RESID 23 (A): CB 16.576 16.576 22.297 -5.721 RESID 23 (A): H 8.121 8.121 7.873 0.248 N HA C CA CB H RESID 3 (T): ----- 0.171 ----- -1.859 -2.111 0.012 RESID 4 (P): ----- -0.311 ----- -2.774 -3.701 ----- RESID 5 (M): ----- 0.109 ----- ----- 0.832 -0.055 RESID 6 (V): ----- -0.216 ----- -1.053 -2.700 -0.052 RESID 7 (G): ----- ----- ----- -2.832 ----- 0.174 RESID 8 (L): ----- -0.533 ----- -1.654 -4.938 -1.567 RESID 9 (D): ----- -0.386 ----- ----- -4.608 0.066 RESID 10 (S): ----- -0.186 ----- -3.033 -3.635 0.032 RESID 11 (V): ----- -0.164 ----- -0.905 -2.777 0.578 RESID 12 (S): ----- -0.167 ----- -2.056 -4.169 -0.637 RESID 13 (G): ----- ----- ----- -2.454 ----- -0.030 RESID 14 (Q): ----- -0.081 ----- -3.294 -0.664 -0.501 RESID 15 (Y): ----- -0.178 ----- ----- -4.944 0.069 RESID 16 (W): ----- -0.538 ----- -3.982 -1.936 -0.580 RESID 17 (D): ----- -0.538 ----- -1.761 -2.483 -1.433 RESID 18 (Q): ----- -0.979 ----- -1.274 -4.580 -0.256 RESID 19 (H): ----- 0.284 ----- -4.753 -0.383 -0.088 RESID 20 (A): ----- 0.018 ----- -3.129 -3.766 0.229 RESID 21 (P): ----- -0.033 ----- -3.976 -2.123 ----- RESID 22 (L): ----- 0.166 ----- -3.465 -0.920 -0.374 RESID 23 (A): ----- -0.476 ----- -2.088 -5.721 0.248 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 24 Average Difference: 0.241 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.782 ppm Count: 18 Average Difference: 2.574 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 3.464 ppm Count: 20 Average Difference: 2.999 +/- 1.778 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 19 Average Difference: 0.219 +/- 0.543 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.755 4.755 4.580 0.175 RESID 2 (P): CB 27.521 27.521 32.158 -4.637 RESID 3 (T): HA 4.661 4.661 4.550 0.111 RESID 3 (T): CA 58.119 58.119 59.258 -1.139 RESID 3 (T): CB 67.067 67.067 69.355 -2.288 RESID 3 (T): H 7.697 7.697 7.827 -0.130 RESID 4 (P): HA 4.163 4.163 4.538 -0.375 RESID 4 (P): CA 60.219 60.219 63.632 -3.413 RESID 4 (P): CB 28.224 28.224 31.920 -3.696 RESID 5 (M): HA 4.630 4.630 4.595 0.035 RESID 5 (M): CB 31.723 31.723 32.444 -0.721 RESID 5 (M): H 7.527 7.527 7.633 -0.106 RESID 6 (V): HA 3.842 3.842 3.114 0.728 RESID 6 (V): CA 61.277 61.277 63.056 -1.779 RESID 6 (V): CB 29.281 29.281 31.830 -2.549 RESID 6 (V): H 8.442 8.442 8.389 0.053 RESID 7 (G): CA 42.283 42.283 44.319 -2.035 RESID 7 (G): H 8.267 8.267 7.393 0.874 RESID 8 (L): HA 4.086 4.086 4.119 -0.033 RESID 8 (L): CA 52.134 52.134 54.883 -2.749 RESID 8 (L): CB 39.958 39.958 42.090 -2.132 RESID 8 (L): H 6.472 6.472 8.107 -1.635 RESID 9 (D): HA 4.670 4.670 4.551 0.119 RESID 9 (D): CB 39.699 39.699 41.987 -2.288 RESID 9 (D): H 8.401 8.401 8.619 -0.218 RESID 10 (S): HA 4.254 4.254 4.430 -0.176 RESID 10 (S): CA 57.056 57.056 60.627 -3.571 RESID 10 (S): CB 60.570 60.570 63.846 -3.276 RESID 10 (S): H 9.124 9.124 8.566 0.558 RESID 11 (V): HA 4.084 4.084 4.196 -0.112 RESID 11 (V): CA 61.750 61.750 62.689 -0.939 RESID 11 (V): CB 30.568 30.568 33.469 -2.901 RESID 11 (V): H 8.901 8.901 8.039 0.862 RESID 12 (S): HA 4.436 4.436 4.659 -0.223 RESID 12 (S): CA 55.999 55.999 57.755 -1.756 RESID 12 (S): CB 61.279 61.279 65.984 -4.705 RESID 12 (S): H 7.699 7.699 7.956 -0.257 RESID 13 (G): CA 42.303 42.303 44.594 -2.291 RESID 13 (G): H 8.537 8.537 8.216 0.321 RESID 14 (Q): HA 4.261 4.261 4.464 -0.203 RESID 14 (Q): CA 53.044 53.044 55.525 -2.481 RESID 14 (Q): CB 26.805 26.805 28.930 -2.125 RESID 14 (Q): H 8.150 8.150 8.641 -0.491 RESID 15 (Y): HA 4.934 4.934 4.906 0.028 RESID 15 (Y): CB 37.370 37.370 41.945 -4.575 RESID 15 (Y): H 8.232 8.232 7.572 0.660 RESID 16 (W): HA 4.197 4.197 4.773 -0.576 RESID 16 (W): CA 54.464 54.464 59.516 -5.052 RESID 16 (W): CB 28.028 28.028 30.254 -2.226 RESID 16 (W): H 8.641 8.641 9.240 -0.599 RESID 17 (D): HA 4.295 4.295 4.845 -0.550 RESID 17 (D): CA 50.728 50.728 53.830 -3.102 RESID 17 (D): CB 37.014 37.014 43.253 -6.239 RESID 17 (D): H 7.381 7.381 8.751 -1.370 RESID 18 (Q): HA 3.421 3.421 4.555 -1.134 RESID 18 (Q): CA 53.543 53.543 55.010 -1.467 RESID 18 (Q): CB 26.467 26.467 30.047 -3.580 RESID 18 (Q): H 7.690 7.690 8.659 -0.969 RESID 19 (H): HA 4.475 4.475 4.291 0.184 RESID 19 (H): CA 52.135 52.135 57.623 -5.487 RESID 19 (H): CB 26.464 26.464 29.677 -3.213 RESID 19 (H): H 8.232 8.232 8.709 -0.476 RESID 20 (A): HA 4.421 4.421 4.242 0.179 RESID 20 (A): CA 47.918 47.918 51.266 -3.348 RESID 20 (A): CB 15.213 15.213 18.536 -3.323 RESID 20 (A): H 8.285 8.285 7.422 0.863 RESID 21 (P): HA 4.291 4.291 4.516 -0.225 RESID 21 (P): CA 60.368 60.368 62.793 -2.425 RESID 21 (P): CB 29.244 29.244 32.236 -2.992 RESID 22 (L): HA 4.144 4.144 4.676 -0.532 RESID 22 (L): CA 52.327 52.327 54.326 -1.999 RESID 22 (L): CB 39.612 39.612 43.298 -3.686 RESID 22 (L): H 8.178 8.178 7.683 0.495 RESID 23 (A): HA 4.200 4.200 4.152 0.048 RESID 23 (A): CA 49.479 49.479 52.297 -2.818 RESID 23 (A): CB 16.576 16.576 17.475 -0.899 RESID 23 (A): H 8.121 8.121 8.271 -0.150 N HA C CA CB H RESID 3 (T): ----- 0.111 ----- -1.139 -2.288 -0.130 RESID 4 (P): ----- -0.375 ----- -3.413 -3.696 ----- RESID 5 (M): ----- 0.035 ----- ----- -0.721 -0.106 RESID 6 (V): ----- 0.728 ----- -1.779 -2.549 0.053 RESID 7 (G): ----- ----- ----- -2.035 ----- 0.874 RESID 8 (L): ----- -0.033 ----- -2.749 -2.132 -1.635 RESID 9 (D): ----- 0.119 ----- ----- -2.288 -0.218 RESID 10 (S): ----- -0.176 ----- -3.571 -3.276 0.558 RESID 11 (V): ----- -0.112 ----- -0.939 -2.901 0.862 RESID 12 (S): ----- -0.223 ----- -1.756 -4.705 -0.257 RESID 13 (G): ----- ----- ----- -2.291 ----- 0.321 RESID 14 (Q): ----- -0.203 ----- -2.481 -2.125 -0.491 RESID 15 (Y): ----- 0.028 ----- ----- -4.575 0.660 RESID 16 (W): ----- -0.576 ----- -5.052 -2.226 -0.599 RESID 17 (D): ----- -0.550 ----- -3.102 -6.239 -1.370 RESID 18 (Q): ----- -1.134 ----- -1.467 -3.580 -0.969 RESID 19 (H): ----- 0.184 ----- -5.487 -3.213 -0.476 RESID 20 (A): ----- 0.179 ----- -3.348 -3.323 0.863 RESID 21 (P): ----- -0.225 ----- -2.425 -2.992 ----- RESID 22 (L): ----- -0.532 ----- -1.999 -3.686 0.495 RESID 23 (A): ----- 0.048 ----- -2.818 -0.899 -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: 0.445 ppm Count: 24 Average Difference: 0.156 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.909 ppm Count: 18 Average Difference: 2.658 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 3.357 ppm Count: 20 Average Difference: 3.103 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 19 Average Difference: 0.090 +/- 0.733 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.755 4.755 4.554 0.201 RESID 2 (P): CB 27.521 27.521 32.098 -4.577 RESID 3 (T): HA 4.661 4.661 4.556 0.105 RESID 3 (T): CA 58.119 58.119 59.450 -1.331 RESID 3 (T): CB 67.067 67.067 69.130 -2.063 RESID 3 (T): H 7.697 7.697 8.011 -0.314 RESID 4 (P): HA 4.163 4.163 4.691 -0.528 RESID 4 (P): CA 60.219 60.219 62.784 -2.565 RESID 4 (P): CB 28.224 28.224 31.779 -3.555 RESID 5 (M): HA 4.630 4.630 4.372 0.258 RESID 5 (M): CB 31.723 31.723 32.072 -0.349 RESID 5 (M): H 7.527 7.527 7.762 -0.235 RESID 6 (V): HA 3.842 3.842 2.566 1.276 RESID 6 (V): CA 61.277 61.277 61.352 -0.075 RESID 6 (V): CB 29.281 29.281 32.017 -2.736 RESID 6 (V): H 8.442 8.442 8.455 -0.013 RESID 7 (G): CA 42.283 42.283 44.906 -2.623 RESID 7 (G): H 8.267 8.267 7.598 0.669 RESID 8 (L): HA 4.086 4.086 4.597 -0.511 RESID 8 (L): CA 52.134 52.134 53.943 -1.809 RESID 8 (L): CB 39.958 39.958 42.908 -2.950 RESID 8 (L): H 6.472 6.472 8.012 -1.540 RESID 9 (D): HA 4.670 4.670 4.921 -0.251 RESID 9 (D): CB 39.699 39.699 42.524 -2.825 RESID 9 (D): H 8.401 8.401 8.502 -0.101 RESID 10 (S): HA 4.254 4.254 4.642 -0.388 RESID 10 (S): CA 57.056 57.056 59.995 -2.939 RESID 10 (S): CB 60.570 60.570 64.953 -4.383 RESID 10 (S): H 9.124 9.124 8.783 0.341 RESID 11 (V): HA 4.084 4.084 4.182 -0.098 RESID 11 (V): CA 61.750 61.750 63.197 -1.447 RESID 11 (V): CB 30.568 30.568 33.226 -2.658 RESID 11 (V): H 8.901 8.901 8.033 0.868 RESID 12 (S): HA 4.436 4.436 4.614 -0.178 RESID 12 (S): CA 55.999 55.999 57.817 -1.818 RESID 12 (S): CB 61.279 61.279 64.709 -3.430 RESID 12 (S): H 7.699 7.699 7.913 -0.214 RESID 13 (G): CA 42.303 42.303 45.089 -2.786 RESID 13 (G): H 8.537 8.537 8.432 0.105 RESID 14 (Q): HA 4.261 4.261 4.554 -0.293 RESID 14 (Q): CA 53.044 53.044 56.246 -3.202 RESID 14 (Q): CB 26.805 26.805 31.306 -4.501 RESID 14 (Q): H 8.150 8.150 8.569 -0.419 RESID 15 (Y): HA 4.934 4.934 4.887 0.047 RESID 15 (Y): CB 37.370 37.370 40.708 -3.338 RESID 15 (Y): H 8.232 8.232 7.632 0.600 RESID 16 (W): HA 4.197 4.197 4.827 -0.630 RESID 16 (W): CA 54.464 54.464 57.957 -3.493 RESID 16 (W): CB 28.028 28.028 29.625 -1.597 RESID 16 (W): H 8.641 8.641 8.988 -0.347 RESID 17 (D): HA 4.295 4.295 4.676 -0.381 RESID 17 (D): CA 50.728 50.728 53.434 -2.706 RESID 17 (D): CB 37.014 37.014 43.614 -6.600 RESID 17 (D): H 7.381 7.381 8.706 -1.325 RESID 18 (Q): HA 3.421 3.421 4.601 -1.180 RESID 18 (Q): CA 53.543 53.543 54.914 -1.371 RESID 18 (Q): CB 26.467 26.467 29.649 -3.182 RESID 18 (Q): H 7.690 7.690 8.147 -0.457 RESID 19 (H): HA 4.475 4.475 4.733 -0.258 RESID 19 (H): CA 52.135 52.135 55.388 -3.253 RESID 19 (H): CB 26.464 26.464 31.904 -5.440 RESID 19 (H): H 8.232 8.232 8.325 -0.093 RESID 20 (A): HA 4.421 4.421 4.543 -0.122 RESID 20 (A): CA 47.918 47.918 50.981 -3.063 RESID 20 (A): CB 15.213 15.213 19.305 -4.092 RESID 20 (A): H 8.285 8.285 8.820 -0.535 RESID 21 (P): HA 4.291 4.291 4.577 -0.286 RESID 21 (P): CA 60.368 60.368 62.678 -2.310 RESID 21 (P): CB 29.244 29.244 30.061 -0.817 RESID 22 (L): HA 4.144 4.144 4.271 -0.127 RESID 22 (L): CA 52.327 52.327 55.098 -2.771 RESID 22 (L): CB 39.612 39.612 41.629 -2.017 RESID 22 (L): H 8.178 8.178 7.818 0.360 RESID 23 (A): HA 4.200 4.200 4.069 0.131 RESID 23 (A): CA 49.479 49.479 52.598 -3.119 RESID 23 (A): CB 16.576 16.576 19.074 -2.498 RESID 23 (A): H 8.121 8.121 8.255 -0.134 N HA C CA CB H RESID 3 (T): ----- 0.105 ----- -1.331 -2.063 -0.314 RESID 4 (P): ----- -0.528 ----- -2.565 -3.555 ----- RESID 5 (M): ----- 0.258 ----- ----- -0.349 -0.235 RESID 6 (V): ----- 1.276 ----- -0.075 -2.736 -0.013 RESID 7 (G): ----- ----- ----- -2.623 ----- 0.669 RESID 8 (L): ----- -0.511 ----- -1.809 -2.950 -1.540 RESID 9 (D): ----- -0.251 ----- ----- -2.825 -0.101 RESID 10 (S): ----- -0.388 ----- -2.939 -4.383 0.341 RESID 11 (V): ----- -0.098 ----- -1.447 -2.658 0.868 RESID 12 (S): ----- -0.178 ----- -1.818 -3.430 -0.214 RESID 13 (G): ----- ----- ----- -2.786 ----- 0.105 RESID 14 (Q): ----- -0.293 ----- -3.202 -4.501 -0.419 RESID 15 (Y): ----- 0.047 ----- ----- -3.338 0.600 RESID 16 (W): ----- -0.630 ----- -3.493 -1.597 -0.347 RESID 17 (D): ----- -0.381 ----- -2.706 -6.600 -1.325 RESID 18 (Q): ----- -1.180 ----- -1.371 -3.182 -0.457 RESID 19 (H): ----- -0.258 ----- -3.253 -5.440 -0.093 RESID 20 (A): ----- -0.122 ----- -3.063 -4.092 -0.535 RESID 21 (P): ----- -0.286 ----- -2.310 -0.817 ----- RESID 22 (L): ----- -0.127 ----- -2.771 -2.017 0.360 RESID 23 (A): ----- 0.131 ----- -3.119 -2.498 -0.134 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.512 ppm Count: 24 Average Difference: 0.183 +/- 0.488 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.524 ppm Count: 18 Average Difference: 2.371 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 3.501 ppm Count: 20 Average Difference: 3.180 +/- 1.501 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 19 Average Difference: 0.147 +/- 0.604 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.755 4.755 4.512 0.243 RESID 2 (P): CB 27.521 27.521 31.820 -4.299 RESID 3 (T): HA 4.661 4.661 4.443 0.218 RESID 3 (T): CA 58.119 58.119 58.919 -0.800 RESID 3 (T): CB 67.067 67.067 69.350 -2.283 RESID 3 (T): H 7.697 7.697 7.632 0.065 RESID 4 (P): HA 4.163 4.163 3.867 0.296 RESID 4 (P): CA 60.219 60.219 62.553 -2.333 RESID 4 (P): CB 28.224 28.224 31.791 -3.567 RESID 5 (M): HA 4.630 4.630 4.191 0.439 RESID 5 (M): CB 31.723 31.723 31.085 0.638 RESID 5 (M): H 7.527 7.527 7.388 0.139 RESID 6 (V): HA 3.842 3.842 3.909 -0.067 RESID 6 (V): CA 61.277 61.277 62.992 -1.715 RESID 6 (V): CB 29.281 29.281 31.570 -2.289 RESID 6 (V): H 8.442 8.442 8.039 0.403 RESID 7 (G): CA 42.283 42.283 44.934 -2.651 RESID 7 (G): H 8.267 8.267 8.700 -0.433 RESID 8 (L): HA 4.086 4.086 4.147 -0.061 RESID 8 (L): CA 52.134 52.134 55.989 -3.855 RESID 8 (L): CB 39.958 39.958 41.752 -1.794 RESID 8 (L): H 6.472 6.472 8.171 -1.699 RESID 9 (D): HA 4.670 4.670 4.927 -0.257 RESID 9 (D): CB 39.699 39.699 42.260 -2.561 RESID 9 (D): H 8.401 8.401 8.012 0.389 RESID 10 (S): HA 4.254 4.254 4.182 0.072 RESID 10 (S): CA 57.056 57.056 61.044 -3.988 RESID 10 (S): CB 60.570 60.570 63.365 -2.795 RESID 10 (S): H 9.124 9.124 8.654 0.470 RESID 11 (V): HA 4.084 4.084 4.178 -0.094 RESID 11 (V): CA 61.750 61.750 62.382 -0.632 RESID 11 (V): CB 30.568 30.568 33.539 -2.971 RESID 11 (V): H 8.901 8.901 8.041 0.860 RESID 12 (S): HA 4.436 4.436 4.684 -0.248 RESID 12 (S): CA 55.999 55.999 58.028 -2.029 RESID 12 (S): CB 61.279 61.279 65.386 -4.107 RESID 12 (S): H 7.699 7.699 8.076 -0.377 RESID 13 (G): CA 42.303 42.303 44.901 -2.598 RESID 13 (G): H 8.537 8.537 8.161 0.376 RESID 14 (Q): HA 4.261 4.261 4.130 0.131 RESID 14 (Q): CA 53.044 53.044 57.134 -4.090 RESID 14 (Q): CB 26.805 26.805 29.237 -2.432 RESID 14 (Q): H 8.150 8.150 8.840 -0.690 RESID 15 (Y): HA 4.934 4.934 5.068 -0.134 RESID 15 (Y): CB 37.370 37.370 41.211 -3.841 RESID 15 (Y): H 8.232 8.232 7.514 0.718 RESID 16 (W): HA 4.197 4.197 4.795 -0.598 RESID 16 (W): CA 54.464 54.464 57.959 -3.495 RESID 16 (W): CB 28.028 28.028 29.799 -1.771 RESID 16 (W): H 8.641 8.641 9.161 -0.520 RESID 17 (D): HA 4.295 4.295 4.868 -0.573 RESID 17 (D): CA 50.728 50.728 52.807 -2.079 RESID 17 (D): CB 37.014 37.014 43.181 -6.167 RESID 17 (D): H 7.381 7.381 8.497 -1.116 RESID 18 (Q): HA 3.421 3.421 4.595 -1.174 RESID 18 (Q): CA 53.543 53.543 54.924 -1.381 RESID 18 (Q): CB 26.467 26.467 29.961 -3.494 RESID 18 (Q): H 7.690 7.690 8.309 -0.619 RESID 19 (H): HA 4.475 4.475 4.269 0.206 RESID 19 (H): CA 52.135 52.135 56.384 -4.249 RESID 19 (H): CB 26.464 26.464 30.122 -3.658 RESID 19 (H): H 8.232 8.232 8.616 -0.384 RESID 20 (A): HA 4.421 4.421 4.412 0.009 RESID 20 (A): CA 47.918 47.918 50.792 -2.874 RESID 20 (A): CB 15.213 15.213 19.388 -4.175 RESID 20 (A): H 8.285 8.285 7.985 0.300 RESID 21 (P): HA 4.291 4.291 4.557 -0.266 RESID 21 (P): CA 60.368 60.368 62.206 -1.838 RESID 21 (P): CB 29.244 29.244 32.102 -2.858 RESID 22 (L): HA 4.144 4.144 4.402 -0.258 RESID 22 (L): CA 52.327 52.327 55.784 -3.457 RESID 22 (L): CB 39.612 39.612 41.793 -2.181 RESID 22 (L): H 8.178 8.178 8.063 0.115 RESID 23 (A): HA 4.200 4.200 4.389 -0.189 RESID 23 (A): CA 49.479 49.479 51.821 -2.342 RESID 23 (A): CB 16.576 16.576 19.456 -2.880 RESID 23 (A): H 8.121 8.121 8.211 -0.090 N HA C CA CB H RESID 3 (T): ----- 0.218 ----- -0.800 -2.283 0.065 RESID 4 (P): ----- 0.296 ----- -2.333 -3.567 ----- RESID 5 (M): ----- 0.439 ----- ----- 0.638 0.139 RESID 6 (V): ----- -0.067 ----- -1.715 -2.289 0.403 RESID 7 (G): ----- ----- ----- -2.651 ----- -0.433 RESID 8 (L): ----- -0.061 ----- -3.855 -1.794 -1.699 RESID 9 (D): ----- -0.257 ----- ----- -2.561 0.389 RESID 10 (S): ----- 0.072 ----- -3.988 -2.795 0.470 RESID 11 (V): ----- -0.094 ----- -0.632 -2.971 0.860 RESID 12 (S): ----- -0.248 ----- -2.029 -4.107 -0.377 RESID 13 (G): ----- ----- ----- -2.598 ----- 0.376 RESID 14 (Q): ----- 0.131 ----- -4.090 -2.432 -0.690 RESID 15 (Y): ----- -0.134 ----- ----- -3.841 0.718 RESID 16 (W): ----- -0.598 ----- -3.495 -1.771 -0.520 RESID 17 (D): ----- -0.573 ----- -2.079 -6.167 -1.116 RESID 18 (Q): ----- -1.174 ----- -1.381 -3.494 -0.619 RESID 19 (H): ----- 0.206 ----- -4.249 -3.658 -0.384 RESID 20 (A): ----- 0.009 ----- -2.874 -4.175 0.300 RESID 21 (P): ----- -0.266 ----- -1.838 -2.858 ----- RESID 22 (L): ----- -0.258 ----- -3.457 -2.181 0.115 RESID 23 (A): ----- -0.189 ----- -2.342 -2.880 -0.090 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 24 Average Difference: 0.168 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.793 ppm Count: 18 Average Difference: 2.578 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 3.251 ppm Count: 20 Average Difference: 2.974 +/- 1.348 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 19 Average Difference: 0.110 +/- 0.649 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.755 4.755 4.618 0.137 RESID 2 (P): CB 27.521 27.521 32.362 -4.841 RESID 3 (T): HA 4.661 4.661 4.321 0.340 RESID 3 (T): CA 58.119 58.119 60.160 -2.041 RESID 3 (T): CB 67.067 67.067 69.152 -2.085 RESID 3 (T): H 7.697 7.697 7.626 0.071 RESID 4 (P): HA 4.163 4.163 4.295 -0.132 RESID 4 (P): CA 60.219 60.219 62.966 -2.747 RESID 4 (P): CB 28.224 28.224 31.894 -3.670 RESID 5 (M): HA 4.630 4.630 4.291 0.339 RESID 5 (M): CB 31.723 31.723 31.952 -0.229 RESID 5 (M): H 7.527 7.527 7.434 0.093 RESID 6 (V): HA 3.842 3.842 3.442 0.400 RESID 6 (V): CA 61.277 61.277 62.198 -0.921 RESID 6 (V): CB 29.281 29.281 31.381 -2.100 RESID 6 (V): H 8.442 8.442 8.302 0.140 RESID 7 (G): CA 42.283 42.283 45.163 -2.880 RESID 7 (G): H 8.267 8.267 7.904 0.363 RESID 8 (L): HA 4.086 4.086 4.431 -0.345 RESID 8 (L): CA 52.134 52.134 54.833 -2.699 RESID 8 (L): CB 39.958 39.958 42.855 -2.897 RESID 8 (L): H 6.472 6.472 8.105 -1.633 RESID 9 (D): HA 4.670 4.670 4.683 -0.013 RESID 9 (D): CB 39.699 39.699 42.942 -3.243 RESID 9 (D): H 8.401 8.401 8.513 -0.112 RESID 10 (S): HA 4.254 4.254 4.211 0.043 RESID 10 (S): CA 57.056 57.056 60.496 -3.440 RESID 10 (S): CB 60.570 60.570 63.564 -2.994 RESID 10 (S): H 9.124 9.124 9.114 0.010 RESID 11 (V): HA 4.084 4.084 4.156 -0.072 RESID 11 (V): CA 61.750 61.750 62.902 -1.152 RESID 11 (V): CB 30.568 30.568 33.359 -2.791 RESID 11 (V): H 8.901 8.901 8.593 0.308 RESID 12 (S): HA 4.436 4.436 4.544 -0.108 RESID 12 (S): CA 55.999 55.999 57.708 -1.709 RESID 12 (S): CB 61.279 61.279 65.381 -4.102 RESID 12 (S): H 7.699 7.699 7.974 -0.275 RESID 13 (G): CA 42.303 42.303 44.997 -2.694 RESID 13 (G): H 8.537 8.537 8.480 0.057 RESID 14 (Q): HA 4.261 4.261 4.564 -0.303 RESID 14 (Q): CA 53.044 53.044 55.445 -2.401 RESID 14 (Q): CB 26.805 26.805 30.617 -3.812 RESID 14 (Q): H 8.150 8.150 8.744 -0.594 RESID 15 (Y): HA 4.934 4.934 5.069 -0.135 RESID 15 (Y): CB 37.370 37.370 41.608 -4.238 RESID 15 (Y): H 8.232 8.232 7.609 0.623 RESID 16 (W): HA 4.197 4.197 4.768 -0.571 RESID 16 (W): CA 54.464 54.464 56.916 -2.452 RESID 16 (W): CB 28.028 28.028 30.104 -2.076 RESID 16 (W): H 8.641 8.641 9.091 -0.450 RESID 17 (D): HA 4.295 4.295 4.791 -0.496 RESID 17 (D): CA 50.728 50.728 53.393 -2.665 RESID 17 (D): CB 37.014 37.014 42.338 -5.324 RESID 17 (D): H 7.381 7.381 8.764 -1.383 RESID 18 (Q): HA 3.421 3.421 4.595 -1.174 RESID 18 (Q): CA 53.543 53.543 55.081 -1.538 RESID 18 (Q): CB 26.467 26.467 29.544 -3.077 RESID 18 (Q): H 7.690 7.690 8.475 -0.785 RESID 19 (H): HA 4.475 4.475 4.248 0.227 RESID 19 (H): CA 52.135 52.135 57.183 -5.048 RESID 19 (H): CB 26.464 26.464 28.816 -2.352 RESID 19 (H): H 8.232 8.232 7.659 0.573 RESID 20 (A): HA 4.421 4.421 4.349 0.072 RESID 20 (A): CA 47.918 47.918 51.183 -3.265 RESID 20 (A): CB 15.213 15.213 18.910 -3.697 RESID 20 (A): H 8.285 8.285 8.422 -0.137 RESID 21 (P): HA 4.291 4.291 4.483 -0.192 RESID 21 (P): CA 60.368 60.368 62.476 -2.108 RESID 21 (P): CB 29.244 29.244 32.311 -3.067 RESID 22 (L): HA 4.144 4.144 4.251 -0.107 RESID 22 (L): CA 52.327 52.327 55.309 -2.982 RESID 22 (L): CB 39.612 39.612 41.566 -1.954 RESID 22 (L): H 8.178 8.178 7.865 0.313 RESID 23 (A): HA 4.200 4.200 4.574 -0.374 RESID 23 (A): CA 49.479 49.479 51.904 -2.425 RESID 23 (A): CB 16.576 16.576 18.562 -1.986 RESID 23 (A): H 8.121 8.121 8.732 -0.611 N HA C CA CB H RESID 3 (T): ----- 0.340 ----- -2.041 -2.085 0.071 RESID 4 (P): ----- -0.132 ----- -2.747 -3.670 ----- RESID 5 (M): ----- 0.339 ----- ----- -0.229 0.093 RESID 6 (V): ----- 0.400 ----- -0.921 -2.100 0.140 RESID 7 (G): ----- ----- ----- -2.880 ----- 0.363 RESID 8 (L): ----- -0.345 ----- -2.699 -2.897 -1.633 RESID 9 (D): ----- -0.013 ----- ----- -3.243 -0.112 RESID 10 (S): ----- 0.043 ----- -3.440 -2.994 0.010 RESID 11 (V): ----- -0.072 ----- -1.152 -2.791 0.308 RESID 12 (S): ----- -0.108 ----- -1.709 -4.102 -0.275 RESID 13 (G): ----- ----- ----- -2.694 ----- 0.057 RESID 14 (Q): ----- -0.303 ----- -2.401 -3.812 -0.594 RESID 15 (Y): ----- -0.135 ----- ----- -4.238 0.623 RESID 16 (W): ----- -0.571 ----- -2.452 -2.076 -0.450 RESID 17 (D): ----- -0.496 ----- -2.665 -5.324 -1.383 RESID 18 (Q): ----- -1.174 ----- -1.538 -3.077 -0.785 RESID 19 (H): ----- 0.227 ----- -5.048 -2.352 0.573 RESID 20 (A): ----- 0.072 ----- -3.265 -3.697 -0.137 RESID 21 (P): ----- -0.192 ----- -2.108 -3.067 ----- RESID 22 (L): ----- -0.107 ----- -2.982 -1.954 0.313 RESID 23 (A): ----- -0.374 ----- -2.425 -1.986 -0.611 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 24 Average Difference: 0.172 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.668 ppm Count: 18 Average Difference: 2.509 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 3.234 ppm Count: 20 Average Difference: 3.027 +/- 1.169 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 19 Average Difference: 0.181 +/- 0.610 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.755 4.755 4.472 0.283 RESID 2 (P): CB 27.521 27.521 32.002 -4.481 RESID 3 (T): HA 4.661 4.661 4.488 0.173 RESID 3 (T): CA 58.119 58.119 59.194 -1.075 RESID 3 (T): CB 67.067 67.067 69.618 -2.551 RESID 3 (T): H 7.697 7.697 7.996 -0.299 RESID 4 (P): HA 4.163 4.163 4.150 0.013 RESID 4 (P): CA 60.219 60.219 62.892 -2.673 RESID 4 (P): CB 28.224 28.224 31.893 -3.669 RESID 5 (M): HA 4.630 4.630 4.550 0.080 RESID 5 (M): CB 31.723 31.723 32.836 -1.113 RESID 5 (M): H 7.527 7.527 7.647 -0.120 RESID 6 (V): HA 3.842 3.842 3.840 0.002 RESID 6 (V): CA 61.277 61.277 63.017 -1.740 RESID 6 (V): CB 29.281 29.281 30.994 -1.713 RESID 6 (V): H 8.442 8.442 8.747 -0.305 RESID 7 (G): CA 42.283 42.283 44.829 -2.546 RESID 7 (G): H 8.267 8.267 7.689 0.578 RESID 8 (L): HA 4.086 4.086 4.424 -0.338 RESID 8 (L): CA 52.134 52.134 54.562 -2.428 RESID 8 (L): CB 39.958 39.958 43.032 -3.074 RESID 8 (L): H 6.472 6.472 7.848 -1.376 RESID 9 (D): HA 4.670 4.670 4.651 0.019 RESID 9 (D): CB 39.699 39.699 41.868 -2.169 RESID 9 (D): H 8.401 8.401 8.324 0.077 RESID 10 (S): HA 4.254 4.254 4.252 0.002 RESID 10 (S): CA 57.056 57.056 60.877 -3.821 RESID 10 (S): CB 60.570 60.570 63.613 -3.043 RESID 10 (S): H 9.124 9.124 8.764 0.360 RESID 11 (V): HA 4.084 4.084 4.170 -0.086 RESID 11 (V): CA 61.750 61.750 62.484 -0.734 RESID 11 (V): CB 30.568 30.568 33.451 -2.883 RESID 11 (V): H 8.901 8.901 7.718 1.183 RESID 12 (S): HA 4.436 4.436 4.644 -0.208 RESID 12 (S): CA 55.999 55.999 58.244 -2.245 RESID 12 (S): CB 61.279 61.279 65.255 -3.976 RESID 12 (S): H 7.699 7.699 8.208 -0.509 RESID 13 (G): CA 42.303 42.303 44.941 -2.638 RESID 13 (G): H 8.537 8.537 8.417 0.120 RESID 14 (Q): HA 4.261 4.261 4.596 -0.335 RESID 14 (Q): CA 53.044 53.044 55.834 -2.790 RESID 14 (Q): CB 26.805 26.805 30.555 -3.750 RESID 14 (Q): H 8.150 8.150 8.822 -0.672 RESID 15 (Y): HA 4.934 4.934 5.094 -0.160 RESID 15 (Y): CB 37.370 37.370 41.715 -4.345 RESID 15 (Y): H 8.232 8.232 7.437 0.795 RESID 16 (W): HA 4.197 4.197 4.991 -0.794 RESID 16 (W): CA 54.464 54.464 58.069 -3.605 RESID 16 (W): CB 28.028 28.028 30.276 -2.248 RESID 16 (W): H 8.641 8.641 9.020 -0.379 RESID 17 (D): HA 4.295 4.295 4.760 -0.465 RESID 17 (D): CA 50.728 50.728 53.389 -2.661 RESID 17 (D): CB 37.014 37.014 43.602 -6.588 RESID 17 (D): H 7.381 7.381 8.765 -1.384 RESID 18 (Q): HA 3.421 3.421 4.671 -1.250 RESID 18 (Q): CA 53.543 53.543 54.931 -1.388 RESID 18 (Q): CB 26.467 26.467 30.095 -3.628 RESID 18 (Q): H 7.690 7.690 8.435 -0.745 RESID 19 (H): HA 4.475 4.475 4.636 -0.161 RESID 19 (H): CA 52.135 52.135 54.963 -2.828 RESID 19 (H): CB 26.464 26.464 30.043 -3.579 RESID 19 (H): H 8.232 8.232 8.422 -0.190 RESID 20 (A): HA 4.421 4.421 4.517 -0.096 RESID 20 (A): CA 47.918 47.918 50.798 -2.881 RESID 20 (A): CB 15.213 15.213 19.594 -4.381 RESID 20 (A): H 8.285 8.285 8.474 -0.189 RESID 21 (P): HA 4.291 4.291 4.566 -0.275 RESID 21 (P): CA 60.368 60.368 62.320 -1.952 RESID 21 (P): CB 29.244 29.244 32.414 -3.170 RESID 22 (L): HA 4.144 4.144 4.413 -0.269 RESID 22 (L): CA 52.327 52.327 54.949 -2.622 RESID 22 (L): CB 39.612 39.612 40.383 -0.771 RESID 22 (L): H 8.178 8.178 8.415 -0.237 RESID 23 (A): HA 4.200 4.200 4.135 0.065 RESID 23 (A): CA 49.479 49.479 52.822 -3.343 RESID 23 (A): CB 16.576 16.576 18.960 -2.384 RESID 23 (A): H 8.121 8.121 7.761 0.360 N HA C CA CB H RESID 3 (T): ----- 0.173 ----- -1.075 -2.551 -0.299 RESID 4 (P): ----- 0.013 ----- -2.673 -3.669 ----- RESID 5 (M): ----- 0.080 ----- ----- -1.113 -0.120 RESID 6 (V): ----- 0.002 ----- -1.740 -1.713 -0.305 RESID 7 (G): ----- ----- ----- -2.546 ----- 0.578 RESID 8 (L): ----- -0.338 ----- -2.428 -3.074 -1.376 RESID 9 (D): ----- 0.019 ----- ----- -2.169 0.077 RESID 10 (S): ----- 0.002 ----- -3.821 -3.043 0.360 RESID 11 (V): ----- -0.086 ----- -0.734 -2.883 1.183 RESID 12 (S): ----- -0.208 ----- -2.245 -3.976 -0.509 RESID 13 (G): ----- ----- ----- -2.638 ----- 0.120 RESID 14 (Q): ----- -0.335 ----- -2.790 -3.750 -0.672 RESID 15 (Y): ----- -0.160 ----- ----- -4.345 0.795 RESID 16 (W): ----- -0.794 ----- -3.605 -2.248 -0.379 RESID 17 (D): ----- -0.465 ----- -2.661 -6.588 -1.384 RESID 18 (Q): ----- -1.250 ----- -1.388 -3.628 -0.745 RESID 19 (H): ----- -0.161 ----- -2.828 -3.579 -0.190 RESID 20 (A): ----- -0.096 ----- -2.881 -4.381 -0.189 RESID 21 (P): ----- -0.275 ----- -1.952 -3.170 ----- RESID 22 (L): ----- -0.269 ----- -2.622 -0.771 -0.237 RESID 23 (A): ----- 0.065 ----- -3.343 -2.384 0.360 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 24 Average Difference: 0.216 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.569 ppm Count: 18 Average Difference: 2.443 +/- 0.818 ppm DATA CS_STAT_INFO CB RMS: 3.425 ppm Count: 20 Average Difference: 3.176 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 19 Average Difference: 0.154 +/- 0.656 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.755 4.755 4.642 0.113 RESID 2 (P): CB 27.521 27.521 29.890 -2.369 RESID 3 (T): HA 4.661 4.661 4.724 -0.063 RESID 3 (T): CA 58.119 58.119 57.846 0.273 RESID 3 (T): CB 67.067 67.067 70.437 -3.370 RESID 3 (T): H 7.697 7.697 7.543 0.154 RESID 4 (P): HA 4.163 4.163 4.242 -0.079 RESID 4 (P): CA 60.219 60.219 63.540 -3.321 RESID 4 (P): CB 28.224 28.224 32.156 -3.932 RESID 5 (M): HA 4.630 4.630 4.156 0.474 RESID 5 (M): CB 31.723 31.723 31.166 0.557 RESID 5 (M): H 7.527 7.527 7.452 0.075 RESID 6 (V): HA 3.842 3.842 3.997 -0.155 RESID 6 (V): CA 61.277 61.277 62.928 -1.651 RESID 6 (V): CB 29.281 29.281 31.974 -2.693 RESID 6 (V): H 8.442 8.442 8.251 0.191 RESID 7 (G): CA 42.283 42.283 44.479 -2.196 RESID 7 (G): H 8.267 8.267 7.806 0.461 RESID 8 (L): HA 4.086 4.086 4.336 -0.250 RESID 8 (L): CA 52.134 52.134 55.194 -3.061 RESID 8 (L): CB 39.958 39.958 42.603 -2.645 RESID 8 (L): H 6.472 6.472 8.355 -1.883 RESID 9 (D): HA 4.670 4.670 4.909 -0.239 RESID 9 (D): CB 39.699 39.699 43.157 -3.458 RESID 9 (D): H 8.401 8.401 8.474 -0.073 RESID 10 (S): HA 4.254 4.254 4.295 -0.041 RESID 10 (S): CA 57.056 57.056 60.025 -2.969 RESID 10 (S): CB 60.570 60.570 63.763 -3.193 RESID 10 (S): H 9.124 9.124 8.726 0.398 RESID 11 (V): HA 4.084 4.084 4.127 -0.043 RESID 11 (V): CA 61.750 61.750 62.823 -1.073 RESID 11 (V): CB 30.568 30.568 33.791 -3.223 RESID 11 (V): H 8.901 8.901 8.520 0.381 RESID 12 (S): HA 4.436 4.436 4.495 -0.059 RESID 12 (S): CA 55.999 55.999 58.023 -2.023 RESID 12 (S): CB 61.279 61.279 64.449 -3.170 RESID 12 (S): H 7.699 7.699 8.185 -0.486 RESID 13 (G): CA 42.303 42.303 45.302 -2.999 RESID 13 (G): H 8.537 8.537 8.459 0.078 RESID 14 (Q): HA 4.261 4.261 4.449 -0.188 RESID 14 (Q): CA 53.044 53.044 54.883 -1.839 RESID 14 (Q): CB 26.805 26.805 31.777 -4.972 RESID 14 (Q): H 8.150 8.150 8.149 0.001 RESID 15 (Y): HA 4.934 4.934 4.244 0.690 RESID 15 (Y): CB 37.370 37.370 37.452 -0.082 RESID 15 (Y): H 8.232 8.232 8.539 -0.307 RESID 16 (W): HA 4.197 4.197 4.812 -0.615 RESID 16 (W): CA 54.464 54.464 57.094 -2.630 RESID 16 (W): CB 28.028 28.028 29.638 -1.610 RESID 16 (W): H 8.641 8.641 8.730 -0.089 RESID 17 (D): HA 4.295 4.295 4.751 -0.456 RESID 17 (D): CA 50.728 50.728 53.331 -2.603 RESID 17 (D): CB 37.014 37.014 42.455 -5.441 RESID 17 (D): H 7.381 7.381 8.523 -1.142 RESID 18 (Q): HA 3.421 3.421 4.489 -1.068 RESID 18 (Q): CA 53.543 53.543 55.271 -1.728 RESID 18 (Q): CB 26.467 26.467 30.246 -3.779 RESID 18 (Q): H 7.690 7.690 8.750 -1.060 RESID 19 (H): HA 4.475 4.475 4.625 -0.150 RESID 19 (H): CA 52.135 52.135 57.202 -5.066 RESID 19 (H): CB 26.464 26.464 30.944 -4.480 RESID 19 (H): H 8.232 8.232 8.173 0.059 RESID 20 (A): HA 4.421 4.421 4.818 -0.397 RESID 20 (A): CA 47.918 47.918 50.634 -2.716 RESID 20 (A): CB 15.213 15.213 19.826 -4.613 RESID 20 (A): H 8.285 8.285 8.714 -0.429 RESID 21 (P): HA 4.291 4.291 4.645 -0.354 RESID 21 (P): CA 60.368 60.368 62.752 -2.384 RESID 21 (P): CB 29.244 29.244 32.469 -3.225 RESID 22 (L): HA 4.144 4.144 4.447 -0.303 RESID 22 (L): CA 52.327 52.327 55.191 -2.864 RESID 22 (L): CB 39.612 39.612 41.351 -1.739 RESID 22 (L): H 8.178 8.178 8.483 -0.305 RESID 23 (A): HA 4.200 4.200 4.418 -0.218 RESID 23 (A): CA 49.479 49.479 52.212 -2.733 RESID 23 (A): CB 16.576 16.576 19.930 -3.354 RESID 23 (A): H 8.121 8.121 8.810 -0.689 N HA C CA CB H RESID 3 (T): ----- -0.063 ----- 0.273 -3.370 0.154 RESID 4 (P): ----- -0.079 ----- -3.321 -3.932 ----- RESID 5 (M): ----- 0.474 ----- ----- 0.557 0.075 RESID 6 (V): ----- -0.155 ----- -1.651 -2.693 0.191 RESID 7 (G): ----- ----- ----- -2.196 ----- 0.461 RESID 8 (L): ----- -0.250 ----- -3.061 -2.645 -1.883 RESID 9 (D): ----- -0.239 ----- ----- -3.458 -0.073 RESID 10 (S): ----- -0.041 ----- -2.969 -3.193 0.398 RESID 11 (V): ----- -0.043 ----- -1.073 -3.223 0.381 RESID 12 (S): ----- -0.059 ----- -2.023 -3.170 -0.486 RESID 13 (G): ----- ----- ----- -2.999 ----- 0.078 RESID 14 (Q): ----- -0.188 ----- -1.839 -4.972 0.001 RESID 15 (Y): ----- 0.690 ----- ----- -0.082 -0.307 RESID 16 (W): ----- -0.615 ----- -2.630 -1.610 -0.089 RESID 17 (D): ----- -0.456 ----- -2.603 -5.441 -1.142 RESID 18 (Q): ----- -1.068 ----- -1.728 -3.779 -1.060 RESID 19 (H): ----- -0.150 ----- -5.066 -4.480 0.059 RESID 20 (A): ----- -0.397 ----- -2.716 -4.613 -0.429 RESID 21 (P): ----- -0.354 ----- -2.384 -3.225 ----- RESID 22 (L): ----- -0.303 ----- -2.864 -1.739 -0.305 RESID 23 (A): ----- -0.218 ----- -2.733 -3.354 -0.689 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 24 Average Difference: 0.201 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.641 ppm Count: 18 Average Difference: 2.421 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 3.368 ppm Count: 20 Average Difference: 3.040 +/- 1.487 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 19 Average Difference: 0.246 +/- 0.602 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.755 4.755 4.599 0.156 RESID 2 (P): CB 27.521 27.521 31.676 -4.155 RESID 3 (T): HA 4.661 4.661 4.632 0.029 RESID 3 (T): CA 58.119 58.119 59.376 -1.257 RESID 3 (T): CB 67.067 67.067 69.084 -2.017 RESID 3 (T): H 7.697 7.697 7.799 -0.102 RESID 4 (P): HA 4.163 4.163 4.590 -0.427 RESID 4 (P): CA 60.219 60.219 63.200 -2.982 RESID 4 (P): CB 28.224 28.224 32.120 -3.896 RESID 5 (M): HA 4.630 4.630 4.584 0.046 RESID 5 (M): CB 31.723 31.723 32.917 -1.194 RESID 5 (M): H 7.527 7.527 7.630 -0.103 RESID 6 (V): HA 3.842 3.842 3.139 0.703 RESID 6 (V): CA 61.277 61.277 63.478 -2.201 RESID 6 (V): CB 29.281 29.281 31.245 -1.964 RESID 6 (V): H 8.442 8.442 8.655 -0.213 RESID 7 (G): CA 42.283 42.283 44.457 -2.174 RESID 7 (G): H 8.267 8.267 8.026 0.241 RESID 8 (L): HA 4.086 4.086 4.241 -0.155 RESID 8 (L): CA 52.134 52.134 55.003 -2.869 RESID 8 (L): CB 39.958 39.958 42.405 -2.447 RESID 8 (L): H 6.472 6.472 8.056 -1.584 RESID 9 (D): HA 4.670 4.670 4.974 -0.304 RESID 9 (D): CB 39.699 39.699 43.959 -4.260 RESID 9 (D): H 8.401 8.401 8.242 0.159 RESID 10 (S): HA 4.254 4.254 4.363 -0.109 RESID 10 (S): CA 57.056 57.056 60.337 -3.281 RESID 10 (S): CB 60.570 60.570 63.581 -3.010 RESID 10 (S): H 9.124 9.124 9.365 -0.241 RESID 11 (V): HA 4.084 4.084 4.259 -0.175 RESID 11 (V): CA 61.750 61.750 62.926 -1.176 RESID 11 (V): CB 30.568 30.568 34.454 -3.886 RESID 11 (V): H 8.901 8.901 8.508 0.393 RESID 12 (S): HA 4.436 4.436 4.619 -0.183 RESID 12 (S): CA 55.999 55.999 57.280 -1.281 RESID 12 (S): CB 61.279 61.279 65.106 -3.827 RESID 12 (S): H 7.699 7.699 8.321 -0.622 RESID 13 (G): CA 42.303 42.303 45.728 -3.425 RESID 13 (G): H 8.537 8.537 8.608 -0.071 RESID 14 (Q): HA 4.261 4.261 4.465 -0.204 RESID 14 (Q): CA 53.044 53.044 55.433 -2.389 RESID 14 (Q): CB 26.805 26.805 30.328 -3.523 RESID 14 (Q): H 8.150 8.150 8.642 -0.492 RESID 15 (Y): HA 4.934 4.934 4.794 0.140 RESID 15 (Y): CB 37.370 37.370 40.762 -3.392 RESID 15 (Y): H 8.232 8.232 7.588 0.644 RESID 16 (W): HA 4.197 4.197 4.950 -0.753 RESID 16 (W): CA 54.464 54.464 58.302 -3.838 RESID 16 (W): CB 28.028 28.028 29.986 -1.958 RESID 16 (W): H 8.641 8.641 9.309 -0.668 RESID 17 (D): HA 4.295 4.295 4.889 -0.594 RESID 17 (D): CA 50.728 50.728 52.786 -2.058 RESID 17 (D): CB 37.014 37.014 42.492 -5.479 RESID 17 (D): H 7.381 7.381 8.585 -1.204 RESID 18 (Q): HA 3.421 3.421 4.578 -1.157 RESID 18 (Q): CA 53.543 53.543 55.397 -1.854 RESID 18 (Q): CB 26.467 26.467 28.490 -2.023 RESID 18 (Q): H 7.690 7.690 8.660 -0.970 RESID 19 (H): HA 4.475 4.475 4.611 -0.136 RESID 19 (H): CA 52.135 52.135 56.302 -4.167 RESID 19 (H): CB 26.464 26.464 28.935 -2.471 RESID 19 (H): H 8.232 8.232 9.074 -0.842 RESID 20 (A): HA 4.421 4.421 4.633 -0.212 RESID 20 (A): CA 47.918 47.918 50.552 -2.634 RESID 20 (A): CB 15.213 15.213 19.998 -4.785 RESID 20 (A): H 8.285 8.285 7.582 0.703 RESID 21 (P): HA 4.291 4.291 4.624 -0.333 RESID 21 (P): CA 60.368 60.368 62.898 -2.530 RESID 21 (P): CB 29.244 29.244 32.275 -3.031 RESID 22 (L): HA 4.144 4.144 5.242 -1.098 RESID 22 (L): CA 52.327 52.327 53.572 -1.245 RESID 22 (L): CB 39.612 39.612 44.616 -5.004 RESID 22 (L): H 8.178 8.178 8.539 -0.361 RESID 23 (A): HA 4.200 4.200 4.793 -0.593 RESID 23 (A): CA 49.479 49.479 51.748 -2.269 RESID 23 (A): CB 16.576 16.576 19.401 -2.825 RESID 23 (A): H 8.121 8.121 8.819 -0.698 N HA C CA CB H RESID 3 (T): ----- 0.029 ----- -1.257 -2.017 -0.102 RESID 4 (P): ----- -0.427 ----- -2.982 -3.896 ----- RESID 5 (M): ----- 0.046 ----- ----- -1.194 -0.103 RESID 6 (V): ----- 0.703 ----- -2.201 -1.964 -0.213 RESID 7 (G): ----- ----- ----- -2.174 ----- 0.241 RESID 8 (L): ----- -0.155 ----- -2.869 -2.447 -1.584 RESID 9 (D): ----- -0.304 ----- ----- -4.260 0.159 RESID 10 (S): ----- -0.109 ----- -3.281 -3.010 -0.241 RESID 11 (V): ----- -0.175 ----- -1.176 -3.886 0.393 RESID 12 (S): ----- -0.183 ----- -1.281 -3.827 -0.622 RESID 13 (G): ----- ----- ----- -3.425 ----- -0.071 RESID 14 (Q): ----- -0.204 ----- -2.389 -3.523 -0.492 RESID 15 (Y): ----- 0.140 ----- ----- -3.392 0.644 RESID 16 (W): ----- -0.753 ----- -3.838 -1.958 -0.668 RESID 17 (D): ----- -0.594 ----- -2.058 -5.479 -1.204 RESID 18 (Q): ----- -1.157 ----- -1.854 -2.023 -0.970 RESID 19 (H): ----- -0.136 ----- -4.167 -2.471 -0.842 RESID 20 (A): ----- -0.212 ----- -2.634 -4.785 0.703 RESID 21 (P): ----- -0.333 ----- -2.530 -3.031 ----- RESID 22 (L): ----- -1.098 ----- -1.245 -5.004 -0.361 RESID 23 (A): ----- -0.593 ----- -2.269 -2.825 -0.698 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.519 ppm Count: 24 Average Difference: 0.273 +/- 0.452 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.575 ppm Count: 18 Average Difference: 2.424 +/- 0.893 ppm DATA CS_STAT_INFO CB RMS: 3.448 ppm Count: 20 Average Difference: 3.257 +/- 1.161 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 19 Average Difference: 0.317 +/- 0.608 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.755 4.755 4.587 0.168 RESID 2 (P): CB 27.521 27.521 32.366 -4.845 RESID 3 (T): HA 4.661 4.661 4.608 0.053 RESID 3 (T): CA 58.119 58.119 59.440 -1.321 RESID 3 (T): CB 67.067 67.067 69.905 -2.838 RESID 3 (T): H 7.697 7.697 7.792 -0.095 RESID 4 (P): HA 4.163 4.163 4.816 -0.653 RESID 4 (P): CA 60.219 60.219 63.240 -3.021 RESID 4 (P): CB 28.224 28.224 32.216 -3.992 RESID 5 (M): HA 4.630 4.630 4.192 0.438 RESID 5 (M): CB 31.723 31.723 31.598 0.125 RESID 5 (M): H 7.527 7.527 7.424 0.103 RESID 6 (V): HA 3.842 3.842 3.471 0.371 RESID 6 (V): CA 61.277 61.277 63.634 -2.357 RESID 6 (V): CB 29.281 29.281 30.860 -1.579 RESID 6 (V): H 8.442 8.442 8.377 0.065 RESID 7 (G): CA 42.283 42.283 45.411 -3.128 RESID 7 (G): H 8.267 8.267 8.355 -0.088 RESID 8 (L): HA 4.086 4.086 4.808 -0.722 RESID 8 (L): CA 52.134 52.134 53.829 -1.695 RESID 8 (L): CB 39.958 39.958 45.043 -5.085 RESID 8 (L): H 6.472 6.472 7.690 -1.218 RESID 9 (D): HA 4.670 4.670 5.192 -0.522 RESID 9 (D): CB 39.699 39.699 43.216 -3.517 RESID 9 (D): H 8.401 8.401 8.439 -0.038 RESID 10 (S): HA 4.254 4.254 4.374 -0.120 RESID 10 (S): CA 57.056 57.056 60.384 -3.328 RESID 10 (S): CB 60.570 60.570 63.734 -3.164 RESID 10 (S): H 9.124 9.124 8.933 0.191 RESID 11 (V): HA 4.084 4.084 4.199 -0.115 RESID 11 (V): CA 61.750 61.750 62.855 -1.105 RESID 11 (V): CB 30.568 30.568 33.785 -3.216 RESID 11 (V): H 8.901 8.901 8.330 0.571 RESID 12 (S): HA 4.436 4.436 4.518 -0.082 RESID 12 (S): CA 55.999 55.999 57.973 -1.974 RESID 12 (S): CB 61.279 61.279 66.916 -5.637 RESID 12 (S): H 7.699 7.699 8.780 -1.081 RESID 13 (G): CA 42.303 42.303 46.334 -4.030 RESID 13 (G): H 8.537 8.537 8.701 -0.164 RESID 14 (Q): HA 4.261 4.261 4.491 -0.230 RESID 14 (Q): CA 53.044 53.044 55.831 -2.787 RESID 14 (Q): CB 26.805 26.805 30.291 -3.486 RESID 14 (Q): H 8.150 8.150 8.390 -0.240 RESID 15 (Y): HA 4.934 4.934 4.606 0.328 RESID 15 (Y): CB 37.370 37.370 39.079 -1.709 RESID 15 (Y): H 8.232 8.232 7.586 0.646 RESID 16 (W): HA 4.197 4.197 4.764 -0.567 RESID 16 (W): CA 54.464 54.464 58.671 -4.207 RESID 16 (W): CB 28.028 28.028 29.811 -1.783 RESID 16 (W): H 8.641 8.641 8.883 -0.242 RESID 17 (D): HA 4.295 4.295 4.553 -0.258 RESID 17 (D): CA 50.728 50.728 53.898 -3.170 RESID 17 (D): CB 37.014 37.014 42.051 -5.037 RESID 17 (D): H 7.381 7.381 8.334 -0.953 RESID 18 (Q): HA 3.421 3.421 4.232 -0.811 RESID 18 (Q): CA 53.543 53.543 56.864 -3.321 RESID 18 (Q): CB 26.467 26.467 28.518 -2.051 RESID 18 (Q): H 7.690 7.690 8.077 -0.387 RESID 19 (H): HA 4.475 4.475 4.522 -0.047 RESID 19 (H): CA 52.135 52.135 54.717 -2.582 RESID 19 (H): CB 26.464 26.464 29.659 -3.195 RESID 19 (H): H 8.232 8.232 7.415 0.817 RESID 20 (A): HA 4.421 4.421 4.321 0.100 RESID 20 (A): CA 47.918 47.918 51.123 -3.205 RESID 20 (A): CB 15.213 15.213 19.044 -3.831 RESID 20 (A): H 8.285 8.285 8.585 -0.300 RESID 21 (P): HA 4.291 4.291 4.517 -0.226 RESID 21 (P): CA 60.368 60.368 62.661 -2.293 RESID 21 (P): CB 29.244 29.244 30.526 -1.282 RESID 22 (L): HA 4.144 4.144 4.448 -0.304 RESID 22 (L): CA 52.327 52.327 55.034 -2.707 RESID 22 (L): CB 39.612 39.612 42.425 -2.813 RESID 22 (L): H 8.178 8.178 8.080 0.098 RESID 23 (A): HA 4.200 4.200 4.511 -0.311 RESID 23 (A): CA 49.479 49.479 51.951 -2.472 RESID 23 (A): CB 16.576 16.576 18.864 -2.288 RESID 23 (A): H 8.121 8.121 8.774 -0.653 N HA C CA CB H RESID 3 (T): ----- 0.053 ----- -1.321 -2.838 -0.095 RESID 4 (P): ----- -0.653 ----- -3.021 -3.992 ----- RESID 5 (M): ----- 0.438 ----- ----- 0.125 0.103 RESID 6 (V): ----- 0.371 ----- -2.357 -1.579 0.065 RESID 7 (G): ----- ----- ----- -3.128 ----- -0.088 RESID 8 (L): ----- -0.722 ----- -1.695 -5.085 -1.218 RESID 9 (D): ----- -0.522 ----- ----- -3.517 -0.038 RESID 10 (S): ----- -0.120 ----- -3.328 -3.164 0.191 RESID 11 (V): ----- -0.115 ----- -1.105 -3.216 0.571 RESID 12 (S): ----- -0.082 ----- -1.974 -5.637 -1.081 RESID 13 (G): ----- ----- ----- -4.030 ----- -0.164 RESID 14 (Q): ----- -0.230 ----- -2.787 -3.486 -0.240 RESID 15 (Y): ----- 0.328 ----- ----- -1.709 0.646 RESID 16 (W): ----- -0.567 ----- -4.207 -1.783 -0.242 RESID 17 (D): ----- -0.258 ----- -3.170 -5.037 -0.953 RESID 18 (Q): ----- -0.811 ----- -3.321 -2.051 -0.387 RESID 19 (H): ----- -0.047 ----- -2.582 -3.195 0.817 RESID 20 (A): ----- 0.100 ----- -3.205 -3.831 -0.300 RESID 21 (P): ----- -0.226 ----- -2.293 -1.282 ----- RESID 22 (L): ----- -0.304 ----- -2.707 -2.813 0.098 RESID 23 (A): ----- -0.311 ----- -2.472 -2.288 -0.653 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.502 ppm Count: 24 Average Difference: 0.210 +/- 0.466 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.826 ppm Count: 18 Average Difference: 2.706 +/- 0.838 ppm DATA CS_STAT_INFO CB RMS: 3.375 ppm Count: 20 Average Difference: 3.061 +/- 1.459 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 19 Average Difference: 0.156 +/- 0.547 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.755 4.755 4.655 0.100 RESID 2 (P): CB 27.521 27.521 31.810 -4.289 RESID 3 (T): HA 4.661 4.661 4.468 0.193 RESID 3 (T): CA 58.119 58.119 59.168 -1.049 RESID 3 (T): CB 67.067 67.067 69.118 -2.051 RESID 3 (T): H 7.697 7.697 7.746 -0.049 RESID 4 (P): HA 4.163 4.163 4.037 0.127 RESID 4 (P): CA 60.219 60.219 62.875 -2.656 RESID 4 (P): CB 28.224 28.224 32.166 -3.942 RESID 5 (M): HA 4.630 4.630 4.353 0.277 RESID 5 (M): CB 31.723 31.723 32.519 -0.796 RESID 5 (M): H 7.527 7.527 7.441 0.086 RESID 6 (V): HA 3.842 3.842 3.992 -0.150 RESID 6 (V): CA 61.277 61.277 63.354 -2.077 RESID 6 (V): CB 29.281 29.281 31.471 -2.190 RESID 6 (V): H 8.442 8.442 8.765 -0.323 RESID 7 (G): CA 42.283 42.283 44.899 -2.616 RESID 7 (G): H 8.267 8.267 7.712 0.555 RESID 8 (L): HA 4.086 4.086 4.476 -0.390 RESID 8 (L): CA 52.134 52.134 54.356 -2.223 RESID 8 (L): CB 39.958 39.958 42.813 -2.855 RESID 8 (L): H 6.472 6.472 8.051 -1.579 RESID 9 (D): HA 4.670 4.670 4.720 -0.050 RESID 9 (D): CB 39.699 39.699 43.759 -4.060 RESID 9 (D): H 8.401 8.401 8.455 -0.054 RESID 10 (S): HA 4.254 4.254 4.294 -0.040 RESID 10 (S): CA 57.056 57.056 60.126 -3.070 RESID 10 (S): CB 60.570 60.570 63.439 -2.869 RESID 10 (S): H 9.124 9.124 8.658 0.466 RESID 11 (V): HA 4.084 4.084 4.198 -0.114 RESID 11 (V): CA 61.750 61.750 62.668 -0.918 RESID 11 (V): CB 30.568 30.568 33.742 -3.174 RESID 11 (V): H 8.901 8.901 8.333 0.568 RESID 12 (S): HA 4.436 4.436 4.568 -0.132 RESID 12 (S): CA 55.999 55.999 57.713 -1.714 RESID 12 (S): CB 61.279 61.279 64.966 -3.687 RESID 12 (S): H 7.699 7.699 7.981 -0.282 RESID 13 (G): CA 42.303 42.303 45.164 -2.861 RESID 13 (G): H 8.537 8.537 8.557 -0.020 RESID 14 (Q): HA 4.261 4.261 4.370 -0.109 RESID 14 (Q): CA 53.044 53.044 55.212 -2.168 RESID 14 (Q): CB 26.805 26.805 29.980 -3.175 RESID 14 (Q): H 8.150 8.150 8.508 -0.358 RESID 15 (Y): HA 4.934 4.934 4.846 0.088 RESID 15 (Y): CB 37.370 37.370 40.900 -3.530 RESID 15 (Y): H 8.232 8.232 7.457 0.775 RESID 16 (W): HA 4.197 4.197 4.926 -0.729 RESID 16 (W): CA 54.464 54.464 58.577 -4.113 RESID 16 (W): CB 28.028 28.028 30.175 -2.147 RESID 16 (W): H 8.641 8.641 9.046 -0.405 RESID 17 (D): HA 4.295 4.295 4.878 -0.583 RESID 17 (D): CA 50.728 50.728 52.504 -1.776 RESID 17 (D): CB 37.014 37.014 43.244 -6.230 RESID 17 (D): H 7.381 7.381 8.632 -1.251 RESID 18 (Q): HA 3.421 3.421 4.365 -0.944 RESID 18 (Q): CA 53.543 53.543 56.774 -3.231 RESID 18 (Q): CB 26.467 26.467 28.941 -2.474 RESID 18 (Q): H 7.690 7.690 8.584 -0.894 RESID 19 (H): HA 4.475 4.475 4.490 -0.015 RESID 19 (H): CA 52.135 52.135 56.300 -4.165 RESID 19 (H): CB 26.464 26.464 30.741 -4.277 RESID 19 (H): H 8.232 8.232 7.716 0.516 RESID 20 (A): HA 4.421 4.421 4.800 -0.379 RESID 20 (A): CA 47.918 47.918 48.342 -0.424 RESID 20 (A): CB 15.213 15.213 19.280 -4.067 RESID 20 (A): H 8.285 8.285 7.443 0.842 RESID 21 (P): HA 4.291 4.291 4.609 -0.318 RESID 21 (P): CA 60.368 60.368 63.723 -3.355 RESID 21 (P): CB 29.244 29.244 32.060 -2.816 RESID 22 (L): HA 4.144 4.144 3.906 0.238 RESID 22 (L): CA 52.327 52.327 56.799 -4.472 RESID 22 (L): CB 39.612 39.612 40.989 -1.377 RESID 22 (L): H 8.178 8.178 8.726 -0.548 RESID 23 (A): HA 4.200 4.200 4.492 -0.292 RESID 23 (A): CA 49.479 49.479 51.505 -2.026 RESID 23 (A): CB 16.576 16.576 21.411 -4.835 RESID 23 (A): H 8.121 8.121 7.734 0.387 N HA C CA CB H RESID 3 (T): ----- 0.193 ----- -1.049 -2.051 -0.049 RESID 4 (P): ----- 0.127 ----- -2.656 -3.942 ----- RESID 5 (M): ----- 0.277 ----- ----- -0.796 0.086 RESID 6 (V): ----- -0.150 ----- -2.077 -2.190 -0.323 RESID 7 (G): ----- ----- ----- -2.616 ----- 0.555 RESID 8 (L): ----- -0.390 ----- -2.223 -2.855 -1.579 RESID 9 (D): ----- -0.050 ----- ----- -4.060 -0.054 RESID 10 (S): ----- -0.040 ----- -3.070 -2.869 0.466 RESID 11 (V): ----- -0.114 ----- -0.918 -3.174 0.568 RESID 12 (S): ----- -0.132 ----- -1.714 -3.687 -0.282 RESID 13 (G): ----- ----- ----- -2.861 ----- -0.020 RESID 14 (Q): ----- -0.109 ----- -2.168 -3.175 -0.358 RESID 15 (Y): ----- 0.088 ----- ----- -3.530 0.775 RESID 16 (W): ----- -0.729 ----- -4.113 -2.147 -0.405 RESID 17 (D): ----- -0.583 ----- -1.776 -6.230 -1.251 RESID 18 (Q): ----- -0.944 ----- -3.231 -2.474 -0.894 RESID 19 (H): ----- -0.015 ----- -4.165 -4.277 0.516 RESID 20 (A): ----- -0.379 ----- -0.424 -4.067 0.842 RESID 21 (P): ----- -0.318 ----- -3.355 -2.816 ----- RESID 22 (L): ----- 0.238 ----- -4.472 -1.377 -0.548 RESID 23 (A): ----- -0.292 ----- -2.026 -4.835 0.387 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 24 Average Difference: 0.203 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.726 ppm Count: 18 Average Difference: 2.495 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 3.466 ppm Count: 20 Average Difference: 3.242 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 19 Average Difference: 0.082 +/- 0.670 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.755 4.755 4.494 0.261 RESID 2 (P): CB 27.521 27.521 31.668 -4.146 RESID 3 (T): HA 4.661 4.661 4.516 0.145 RESID 3 (T): CA 58.119 58.119 59.263 -1.144 RESID 3 (T): CB 67.067 67.067 69.233 -2.166 RESID 3 (T): H 7.697 7.697 7.672 0.025 RESID 4 (P): HA 4.163 4.163 4.596 -0.433 RESID 4 (P): CA 60.219 60.219 63.656 -3.437 RESID 4 (P): CB 28.224 28.224 32.291 -4.067 RESID 5 (M): HA 4.630 4.630 4.500 0.130 RESID 5 (M): CB 31.723 31.723 32.695 -0.972 RESID 5 (M): H 7.527 7.527 7.450 0.077 RESID 6 (V): HA 3.842 3.842 2.996 0.846 RESID 6 (V): CA 61.277 61.277 63.314 -2.037 RESID 6 (V): CB 29.281 29.281 31.218 -1.937 RESID 6 (V): H 8.442 8.442 8.593 -0.151 RESID 7 (G): CA 42.283 42.283 44.470 -2.187 RESID 7 (G): H 8.267 8.267 7.970 0.297 RESID 8 (L): HA 4.086 4.086 4.185 -0.099 RESID 8 (L): CA 52.134 52.134 54.541 -2.408 RESID 8 (L): CB 39.958 39.958 41.708 -1.750 RESID 8 (L): H 6.472 6.472 8.185 -1.713 RESID 9 (D): HA 4.670 4.670 4.575 0.095 RESID 9 (D): CB 39.699 39.699 42.657 -2.958 RESID 9 (D): H 8.401 8.401 8.569 -0.168 RESID 10 (S): HA 4.254 4.254 4.453 -0.199 RESID 10 (S): CA 57.056 57.056 60.568 -3.512 RESID 10 (S): CB 60.570 60.570 63.683 -3.113 RESID 10 (S): H 9.124 9.124 8.595 0.529 RESID 11 (V): HA 4.084 4.084 4.184 -0.100 RESID 11 (V): CA 61.750 61.750 62.819 -1.069 RESID 11 (V): CB 30.568 30.568 33.644 -3.075 RESID 11 (V): H 8.901 8.901 8.496 0.405 RESID 12 (S): HA 4.436 4.436 4.625 -0.189 RESID 12 (S): CA 55.999 55.999 57.525 -1.526 RESID 12 (S): CB 61.279 61.279 65.805 -4.526 RESID 12 (S): H 7.699 7.699 8.020 -0.321 RESID 13 (G): CA 42.303 42.303 45.109 -2.806 RESID 13 (G): H 8.537 8.537 8.547 -0.010 RESID 14 (Q): HA 4.261 4.261 4.574 -0.314 RESID 14 (Q): CA 53.044 53.044 55.101 -2.057 RESID 14 (Q): CB 26.805 26.805 29.454 -2.650 RESID 14 (Q): H 8.150 8.150 8.750 -0.600 RESID 15 (Y): HA 4.934 4.934 5.250 -0.316 RESID 15 (Y): CB 37.370 37.370 41.943 -4.573 RESID 15 (Y): H 8.232 8.232 7.674 0.558 RESID 16 (W): HA 4.197 4.197 4.809 -0.612 RESID 16 (W): CA 54.464 54.464 58.235 -3.771 RESID 16 (W): CB 28.028 28.028 30.181 -2.153 RESID 16 (W): H 8.641 8.641 9.099 -0.458 RESID 17 (D): HA 4.295 4.295 4.896 -0.601 RESID 17 (D): CA 50.728 50.728 52.432 -1.704 RESID 17 (D): CB 37.014 37.014 43.268 -6.254 RESID 17 (D): H 7.381 7.381 8.623 -1.242 RESID 18 (Q): HA 3.421 3.421 4.313 -0.892 RESID 18 (Q): CA 53.543 53.543 56.465 -2.922 RESID 18 (Q): CB 26.467 26.467 29.106 -2.639 RESID 18 (Q): H 7.690 7.690 8.536 -0.846 RESID 19 (H): HA 4.475 4.475 4.490 -0.015 RESID 19 (H): CA 52.135 52.135 56.044 -3.909 RESID 19 (H): CB 26.464 26.464 30.548 -4.084 RESID 19 (H): H 8.232 8.232 7.911 0.321 RESID 20 (A): HA 4.421 4.421 4.539 -0.118 RESID 20 (A): CA 47.918 47.918 50.016 -2.098 RESID 20 (A): CB 15.213 15.213 18.964 -3.751 RESID 20 (A): H 8.285 8.285 8.103 0.182 RESID 21 (P): HA 4.291 4.291 4.260 0.031 RESID 21 (P): CA 60.368 60.368 62.667 -2.300 RESID 21 (P): CB 29.244 29.244 32.319 -3.075 RESID 22 (L): HA 4.144 4.144 4.606 -0.462 RESID 22 (L): CA 52.327 52.327 53.666 -1.339 RESID 22 (L): CB 39.612 39.612 42.333 -2.721 RESID 22 (L): H 8.178 8.178 7.953 0.225 RESID 23 (A): HA 4.200 4.200 4.091 0.109 RESID 23 (A): CA 49.479 49.479 52.873 -3.394 RESID 23 (A): CB 16.576 16.576 17.910 -1.334 RESID 23 (A): H 8.121 8.121 8.259 -0.138 N HA C CA CB H RESID 3 (T): ----- 0.145 ----- -1.144 -2.166 0.025 RESID 4 (P): ----- -0.433 ----- -3.437 -4.067 ----- RESID 5 (M): ----- 0.130 ----- ----- -0.972 0.077 RESID 6 (V): ----- 0.846 ----- -2.037 -1.937 -0.151 RESID 7 (G): ----- ----- ----- -2.187 ----- 0.297 RESID 8 (L): ----- -0.099 ----- -2.408 -1.750 -1.713 RESID 9 (D): ----- 0.095 ----- ----- -2.958 -0.168 RESID 10 (S): ----- -0.199 ----- -3.512 -3.113 0.529 RESID 11 (V): ----- -0.100 ----- -1.069 -3.075 0.405 RESID 12 (S): ----- -0.189 ----- -1.526 -4.526 -0.321 RESID 13 (G): ----- ----- ----- -2.806 ----- -0.010 RESID 14 (Q): ----- -0.314 ----- -2.057 -2.650 -0.600 RESID 15 (Y): ----- -0.316 ----- ----- -4.573 0.558 RESID 16 (W): ----- -0.612 ----- -3.771 -2.153 -0.458 RESID 17 (D): ----- -0.601 ----- -1.704 -6.254 -1.242 RESID 18 (Q): ----- -0.892 ----- -2.922 -2.639 -0.846 RESID 19 (H): ----- -0.015 ----- -3.909 -4.084 0.321 RESID 20 (A): ----- -0.118 ----- -2.098 -3.751 0.182 RESID 21 (P): ----- 0.031 ----- -2.300 -3.075 ----- RESID 22 (L): ----- -0.462 ----- -1.339 -2.721 0.225 RESID 23 (A): ----- 0.109 ----- -3.394 -1.334 -0.138 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 24 Average Difference: 0.167 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.579 ppm Count: 18 Average Difference: 2.423 +/- 0.907 ppm DATA CS_STAT_INFO CB RMS: 3.336 ppm Count: 20 Average Difference: 3.097 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 19 Average Difference: 0.159 +/- 0.600 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.755 4.755 4.491 0.264 RESID 2 (P): CB 27.521 27.521 31.489 -3.968 RESID 3 (T): HA 4.661 4.661 4.597 0.064 RESID 3 (T): CA 58.119 58.119 58.584 -0.465 RESID 3 (T): CB 67.067 67.067 69.475 -2.408 RESID 3 (T): H 7.697 7.697 7.642 0.055 RESID 4 (P): HA 4.163 4.163 4.153 0.010 RESID 4 (P): CA 60.219 60.219 63.428 -3.209 RESID 4 (P): CB 28.224 28.224 32.217 -3.993 RESID 5 (M): HA 4.630 4.630 4.432 0.198 RESID 5 (M): CB 31.723 31.723 32.040 -0.317 RESID 5 (M): H 7.527 7.527 7.473 0.054 RESID 6 (V): HA 3.842 3.842 3.865 -0.023 RESID 6 (V): CA 61.277 61.277 63.491 -2.214 RESID 6 (V): CB 29.281 29.281 32.195 -2.914 RESID 6 (V): H 8.442 8.442 8.403 0.039 RESID 7 (G): CA 42.283 42.283 44.423 -2.140 RESID 7 (G): H 8.267 8.267 8.074 0.193 RESID 8 (L): HA 4.086 4.086 4.517 -0.431 RESID 8 (L): CA 52.134 52.134 55.025 -2.891 RESID 8 (L): CB 39.958 39.958 42.636 -2.678 RESID 8 (L): H 6.472 6.472 8.150 -1.678 RESID 9 (D): HA 4.670 4.670 4.756 -0.086 RESID 9 (D): CB 39.699 39.699 43.649 -3.950 RESID 9 (D): H 8.401 8.401 8.356 0.045 RESID 10 (S): HA 4.254 4.254 4.260 -0.006 RESID 10 (S): CA 57.056 57.056 60.268 -3.212 RESID 10 (S): CB 60.570 60.570 63.497 -2.927 RESID 10 (S): H 9.124 9.124 9.073 0.051 RESID 11 (V): HA 4.084 4.084 4.246 -0.162 RESID 11 (V): CA 61.750 61.750 62.943 -1.193 RESID 11 (V): CB 30.568 30.568 32.963 -2.395 RESID 11 (V): H 8.901 8.901 8.313 0.588 RESID 12 (S): HA 4.436 4.436 4.486 -0.050 RESID 12 (S): CA 55.999 55.999 57.717 -1.718 RESID 12 (S): CB 61.279 61.279 65.045 -3.766 RESID 12 (S): H 7.699 7.699 7.802 -0.103 RESID 13 (G): CA 42.303 42.303 45.262 -2.959 RESID 13 (G): H 8.537 8.537 8.697 -0.160 RESID 14 (Q): HA 4.261 4.261 4.445 -0.184 RESID 14 (Q): CA 53.044 53.044 54.813 -1.769 RESID 14 (Q): CB 26.805 26.805 31.323 -4.518 RESID 14 (Q): H 8.150 8.150 8.253 -0.103 RESID 15 (Y): HA 4.934 4.934 4.320 0.614 RESID 15 (Y): CB 37.370 37.370 37.354 0.016 RESID 15 (Y): H 8.232 8.232 7.858 0.374 RESID 16 (W): HA 4.197 4.197 5.041 -0.844 RESID 16 (W): CA 54.464 54.464 57.660 -3.196 RESID 16 (W): CB 28.028 28.028 30.106 -2.078 RESID 16 (W): H 8.641 8.641 8.842 -0.201 RESID 17 (D): HA 4.295 4.295 4.954 -0.659 RESID 17 (D): CA 50.728 50.728 53.263 -2.535 RESID 17 (D): CB 37.014 37.014 43.222 -6.208 RESID 17 (D): H 7.381 7.381 8.584 -1.203 RESID 18 (Q): HA 3.421 3.421 4.418 -0.997 RESID 18 (Q): CA 53.543 53.543 55.306 -1.763 RESID 18 (Q): CB 26.467 26.467 31.275 -4.808 RESID 18 (Q): H 7.690 7.690 8.256 -0.566 RESID 19 (H): HA 4.475 4.475 4.574 -0.099 RESID 19 (H): CA 52.135 52.135 56.389 -4.254 RESID 19 (H): CB 26.464 26.464 30.915 -4.451 RESID 19 (H): H 8.232 8.232 8.674 -0.442 RESID 20 (A): HA 4.421 4.421 4.190 0.231 RESID 20 (A): CA 47.918 47.918 51.561 -3.643 RESID 20 (A): CB 15.213 15.213 18.456 -3.244 RESID 20 (A): H 8.285 8.285 7.962 0.323 RESID 21 (P): HA 4.291 4.291 4.376 -0.085 RESID 21 (P): CA 60.368 60.368 62.859 -2.491 RESID 21 (P): CB 29.244 29.244 32.333 -3.089 RESID 22 (L): HA 4.144 4.144 4.347 -0.203 RESID 22 (L): CA 52.327 52.327 54.998 -2.671 RESID 22 (L): CB 39.612 39.612 39.530 0.082 RESID 22 (L): H 8.178 8.178 8.558 -0.380 RESID 23 (A): HA 4.200 4.200 4.152 0.048 RESID 23 (A): CA 49.479 49.479 53.324 -3.845 RESID 23 (A): CB 16.576 16.576 19.313 -2.737 RESID 23 (A): H 8.121 8.121 7.983 0.138 N HA C CA CB H RESID 3 (T): ----- 0.064 ----- -0.465 -2.408 0.055 RESID 4 (P): ----- 0.010 ----- -3.209 -3.993 ----- RESID 5 (M): ----- 0.198 ----- ----- -0.317 0.054 RESID 6 (V): ----- -0.023 ----- -2.214 -2.914 0.039 RESID 7 (G): ----- ----- ----- -2.140 ----- 0.193 RESID 8 (L): ----- -0.431 ----- -2.891 -2.678 -1.678 RESID 9 (D): ----- -0.086 ----- ----- -3.950 0.045 RESID 10 (S): ----- -0.006 ----- -3.212 -2.927 0.051 RESID 11 (V): ----- -0.162 ----- -1.193 -2.395 0.588 RESID 12 (S): ----- -0.050 ----- -1.718 -3.766 -0.103 RESID 13 (G): ----- ----- ----- -2.959 ----- -0.160 RESID 14 (Q): ----- -0.184 ----- -1.769 -4.518 -0.103 RESID 15 (Y): ----- 0.614 ----- ----- 0.016 0.374 RESID 16 (W): ----- -0.844 ----- -3.196 -2.078 -0.201 RESID 17 (D): ----- -0.659 ----- -2.535 -6.208 -1.203 RESID 18 (Q): ----- -0.997 ----- -1.763 -4.808 -0.566 RESID 19 (H): ----- -0.099 ----- -4.254 -4.451 -0.442 RESID 20 (A): ----- 0.231 ----- -3.643 -3.244 0.323 RESID 21 (P): ----- -0.085 ----- -2.491 -3.089 ----- RESID 22 (L): ----- -0.203 ----- -2.671 0.082 -0.380 RESID 23 (A): ----- 0.048 ----- -3.845 -2.737 0.138 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 24 Average Difference: 0.158 +/- 0.442 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.730 ppm Count: 18 Average Difference: 2.565 +/- 0.963 ppm DATA CS_STAT_INFO CB RMS: 3.399 ppm Count: 20 Average Difference: 3.018 +/- 1.606 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 19 Average Difference: 0.157 +/- 0.538 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.755 4.755 4.645 0.110 RESID 2 (P): CB 27.521 27.521 32.802 -5.281 RESID 3 (T): HA 4.661 4.661 4.451 0.210 RESID 3 (T): CA 58.119 58.119 60.056 -1.937 RESID 3 (T): CB 67.067 67.067 69.152 -2.085 RESID 3 (T): H 7.697 7.697 7.835 -0.138 RESID 4 (P): HA 4.163 4.163 4.745 -0.582 RESID 4 (P): CA 60.219 60.219 63.589 -3.369 RESID 4 (P): CB 28.224 28.224 32.253 -4.029 RESID 5 (M): HA 4.630 4.630 4.408 0.222 RESID 5 (M): CB 31.723 31.723 32.156 -0.433 RESID 5 (M): H 7.527 7.527 7.344 0.183 RESID 6 (V): HA 3.842 3.842 3.258 0.584 RESID 6 (V): CA 61.277 61.277 63.723 -2.446 RESID 6 (V): CB 29.281 29.281 31.528 -2.247 RESID 6 (V): H 8.442 8.442 7.537 0.905 RESID 7 (G): CA 42.283 42.283 44.401 -2.118 RESID 7 (G): H 8.267 8.267 7.773 0.494 RESID 8 (L): HA 4.086 4.086 4.110 -0.024 RESID 8 (L): CA 52.134 52.134 53.635 -1.501 RESID 8 (L): CB 39.958 39.958 41.146 -1.188 RESID 8 (L): H 6.472 6.472 7.695 -1.223 RESID 9 (D): HA 4.670 4.670 4.517 0.153 RESID 9 (D): CB 39.699 39.699 40.832 -1.133 RESID 9 (D): H 8.401 8.401 8.560 -0.159 RESID 10 (S): HA 4.254 4.254 4.326 -0.072 RESID 10 (S): CA 57.056 57.056 59.963 -2.907 RESID 10 (S): CB 60.570 60.570 63.573 -3.003 RESID 10 (S): H 9.124 9.124 9.140 -0.016 RESID 11 (V): HA 4.084 4.084 4.187 -0.103 RESID 11 (V): CA 61.750 61.750 62.598 -0.848 RESID 11 (V): CB 30.568 30.568 33.482 -2.914 RESID 11 (V): H 8.901 8.901 8.240 0.661 RESID 12 (S): HA 4.436 4.436 4.115 0.321 RESID 12 (S): CA 55.999 55.999 58.219 -2.220 RESID 12 (S): CB 61.279 61.279 62.902 -1.623 RESID 12 (S): H 7.699 7.699 8.239 -0.540 RESID 13 (G): CA 42.303 42.303 45.715 -3.412 RESID 13 (G): H 8.537 8.537 8.261 0.276 RESID 14 (Q): HA 4.261 4.261 4.538 -0.277 RESID 14 (Q): CA 53.044 53.044 55.370 -2.326 RESID 14 (Q): CB 26.805 26.805 29.801 -2.996 RESID 14 (Q): H 8.150 8.150 8.138 0.012 RESID 15 (Y): HA 4.934 4.934 4.419 0.515 RESID 15 (Y): CB 37.370 37.370 37.367 0.002 RESID 15 (Y): H 8.232 8.232 8.035 0.197 RESID 16 (W): HA 4.197 4.197 4.748 -0.551 RESID 16 (W): CA 54.464 54.464 58.329 -3.865 RESID 16 (W): CB 28.028 28.028 30.326 -2.298 RESID 16 (W): H 8.641 8.641 8.652 -0.011 RESID 17 (D): HA 4.295 4.295 4.707 -0.412 RESID 17 (D): CA 50.728 50.728 53.893 -3.165 RESID 17 (D): CB 37.014 37.014 42.087 -5.073 RESID 17 (D): H 7.381 7.381 9.015 -1.634 RESID 18 (Q): HA 3.421 3.421 4.346 -0.925 RESID 18 (Q): CA 53.543 53.543 54.794 -1.251 RESID 18 (Q): CB 26.467 26.467 27.723 -1.256 RESID 18 (Q): H 7.690 7.690 8.748 -1.058 RESID 19 (H): HA 4.475 4.475 4.281 0.194 RESID 19 (H): CA 52.135 52.135 57.115 -4.980 RESID 19 (H): CB 26.464 26.464 28.952 -2.488 RESID 19 (H): H 8.232 8.232 7.825 0.407 RESID 20 (A): HA 4.421 4.421 4.682 -0.261 RESID 20 (A): CA 47.918 47.918 50.264 -2.346 RESID 20 (A): CB 15.213 15.213 19.093 -3.880 RESID 20 (A): H 8.285 8.285 8.506 -0.221 RESID 21 (P): HA 4.291 4.291 4.499 -0.208 RESID 21 (P): CA 60.368 60.368 62.818 -2.450 RESID 21 (P): CB 29.244 29.244 29.970 -0.726 RESID 22 (L): HA 4.144 4.144 4.551 -0.407 RESID 22 (L): CA 52.327 52.327 54.970 -2.643 RESID 22 (L): CB 39.612 39.612 42.450 -2.837 RESID 22 (L): H 8.178 8.178 7.873 0.305 RESID 23 (A): HA 4.200 4.200 4.539 -0.339 RESID 23 (A): CA 49.479 49.479 52.447 -2.968 RESID 23 (A): CB 16.576 16.576 19.131 -2.555 RESID 23 (A): H 8.121 8.121 8.902 -0.781 N HA C CA CB H RESID 3 (T): ----- 0.210 ----- -1.937 -2.085 -0.138 RESID 4 (P): ----- -0.582 ----- -3.369 -4.029 ----- RESID 5 (M): ----- 0.222 ----- ----- -0.433 0.183 RESID 6 (V): ----- 0.584 ----- -2.446 -2.247 0.905 RESID 7 (G): ----- ----- ----- -2.118 ----- 0.494 RESID 8 (L): ----- -0.024 ----- -1.501 -1.188 -1.223 RESID 9 (D): ----- 0.153 ----- ----- -1.133 -0.159 RESID 10 (S): ----- -0.072 ----- -2.907 -3.003 -0.016 RESID 11 (V): ----- -0.103 ----- -0.848 -2.914 0.661 RESID 12 (S): ----- 0.321 ----- -2.220 -1.623 -0.540 RESID 13 (G): ----- ----- ----- -3.412 ----- 0.276 RESID 14 (Q): ----- -0.277 ----- -2.326 -2.996 0.012 RESID 15 (Y): ----- 0.515 ----- ----- 0.002 0.197 RESID 16 (W): ----- -0.551 ----- -3.865 -2.298 -0.011 RESID 17 (D): ----- -0.412 ----- -3.165 -5.073 -1.634 RESID 18 (Q): ----- -0.925 ----- -1.251 -1.256 -1.058 RESID 19 (H): ----- 0.194 ----- -4.980 -2.488 0.407 RESID 20 (A): ----- -0.261 ----- -2.346 -3.880 -0.221 RESID 21 (P): ----- -0.208 ----- -2.450 -0.726 ----- RESID 22 (L): ----- -0.407 ----- -2.643 -2.837 0.305 RESID 23 (A): ----- -0.339 ----- -2.968 -2.555 -0.781 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 24 Average Difference: 0.154 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.765 ppm Count: 18 Average Difference: 2.597 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 2.779 ppm Count: 20 Average Difference: 2.402 +/- 1.434 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 19 Average Difference: 0.123 +/- 0.663 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.755 4.755 4.543 0.212 RESID 2 (P): CB 27.521 27.521 32.486 -4.965 RESID 3 (T): HA 4.661 4.661 4.475 0.186 RESID 3 (T): CA 58.119 58.119 60.229 -2.110 RESID 3 (T): CB 67.067 67.067 69.732 -2.665 RESID 3 (T): H 7.697 7.697 7.853 -0.156 RESID 4 (P): HA 4.163 4.163 4.619 -0.456 RESID 4 (P): CA 60.219 60.219 63.180 -2.961 RESID 4 (P): CB 28.224 28.224 31.497 -3.272 RESID 5 (M): HA 4.630 4.630 4.523 0.107 RESID 5 (M): CB 31.723 31.723 33.620 -1.897 RESID 5 (M): H 7.527 7.527 7.652 -0.125 RESID 6 (V): HA 3.842 3.842 2.852 0.990 RESID 6 (V): CA 61.277 61.277 62.388 -1.111 RESID 6 (V): CB 29.281 29.281 31.699 -2.418 RESID 6 (V): H 8.442 8.442 8.516 -0.074 RESID 7 (G): CA 42.283 42.283 44.712 -2.429 RESID 7 (G): H 8.267 8.267 7.522 0.745 RESID 8 (L): HA 4.086 4.086 4.534 -0.448 RESID 8 (L): CA 52.134 52.134 53.890 -1.756 RESID 8 (L): CB 39.958 39.958 43.336 -3.378 RESID 8 (L): H 6.472 6.472 7.922 -1.450 RESID 9 (D): HA 4.670 4.670 4.971 -0.301 RESID 9 (D): CB 39.699 39.699 43.697 -3.998 RESID 9 (D): H 8.401 8.401 8.250 0.151 RESID 10 (S): HA 4.254 4.254 4.287 -0.033 RESID 10 (S): CA 57.056 57.056 61.193 -4.137 RESID 10 (S): CB 60.570 60.570 63.878 -3.308 RESID 10 (S): H 9.124 9.124 9.154 -0.030 RESID 11 (V): HA 4.084 4.084 4.108 -0.024 RESID 11 (V): CA 61.750 61.750 63.102 -1.352 RESID 11 (V): CB 30.568 30.568 33.254 -2.686 RESID 11 (V): H 8.901 8.901 7.937 0.964 RESID 12 (S): HA 4.436 4.436 4.650 -0.214 RESID 12 (S): CA 55.999 55.999 58.225 -2.226 RESID 12 (S): CB 61.279 61.279 65.792 -4.513 RESID 12 (S): H 7.699 7.699 7.981 -0.282 RESID 13 (G): CA 42.303 42.303 44.956 -2.653 RESID 13 (G): H 8.537 8.537 8.281 0.256 RESID 14 (Q): HA 4.261 4.261 4.667 -0.406 RESID 14 (Q): CA 53.044 53.044 55.860 -2.816 RESID 14 (Q): CB 26.805 26.805 30.469 -3.664 RESID 14 (Q): H 8.150 8.150 8.618 -0.468 RESID 15 (Y): HA 4.934 4.934 4.788 0.146 RESID 15 (Y): CB 37.370 37.370 41.321 -3.951 RESID 15 (Y): H 8.232 8.232 7.699 0.533 RESID 16 (W): HA 4.197 4.197 4.832 -0.635 RESID 16 (W): CA 54.464 54.464 58.474 -4.010 RESID 16 (W): CB 28.028 28.028 30.236 -2.208 RESID 16 (W): H 8.641 8.641 8.869 -0.228 RESID 17 (D): HA 4.295 4.295 4.714 -0.419 RESID 17 (D): CA 50.728 50.728 56.477 -5.749 RESID 17 (D): CB 37.014 37.014 42.374 -5.360 RESID 17 (D): H 7.381 7.381 7.966 -0.585 RESID 18 (Q): HA 3.421 3.421 4.013 -0.592 RESID 18 (Q): CA 53.543 53.543 57.638 -4.095 RESID 18 (Q): CB 26.467 26.467 27.668 -1.201 RESID 18 (Q): H 7.690 7.690 8.850 -1.160 RESID 19 (H): HA 4.475 4.475 4.388 0.087 RESID 19 (H): CA 52.135 52.135 58.638 -6.503 RESID 19 (H): CB 26.464 26.464 30.498 -4.034 RESID 19 (H): H 8.232 8.232 8.252 -0.020 RESID 20 (A): HA 4.421 4.421 4.426 -0.005 RESID 20 (A): CA 47.918 47.918 50.356 -2.438 RESID 20 (A): CB 15.213 15.213 20.332 -5.119 RESID 20 (A): H 8.285 8.285 7.734 0.551 RESID 21 (P): HA 4.291 4.291 4.712 -0.421 RESID 21 (P): CA 60.368 60.368 63.156 -2.788 RESID 21 (P): CB 29.244 29.244 31.074 -1.830 RESID 22 (L): HA 4.144 4.144 4.741 -0.597 RESID 22 (L): CA 52.327 52.327 54.281 -1.954 RESID 22 (L): CB 39.612 39.612 43.500 -3.888 RESID 22 (L): H 8.178 8.178 8.205 -0.027 RESID 23 (A): HA 4.200 4.200 4.348 -0.148 RESID 23 (A): CA 49.479 49.479 52.097 -2.618 RESID 23 (A): CB 16.576 16.576 19.230 -2.654 RESID 23 (A): H 8.121 8.121 8.584 -0.463 N HA C CA CB H RESID 3 (T): ----- 0.186 ----- -2.110 -2.665 -0.156 RESID 4 (P): ----- -0.456 ----- -2.961 -3.272 ----- RESID 5 (M): ----- 0.107 ----- ----- -1.897 -0.125 RESID 6 (V): ----- 0.990 ----- -1.111 -2.418 -0.074 RESID 7 (G): ----- ----- ----- -2.429 ----- 0.745 RESID 8 (L): ----- -0.448 ----- -1.756 -3.378 -1.450 RESID 9 (D): ----- -0.301 ----- ----- -3.998 0.151 RESID 10 (S): ----- -0.033 ----- -4.137 -3.308 -0.030 RESID 11 (V): ----- -0.024 ----- -1.352 -2.686 0.964 RESID 12 (S): ----- -0.214 ----- -2.226 -4.513 -0.282 RESID 13 (G): ----- ----- ----- -2.653 ----- 0.256 RESID 14 (Q): ----- -0.406 ----- -2.816 -3.664 -0.468 RESID 15 (Y): ----- 0.146 ----- ----- -3.951 0.533 RESID 16 (W): ----- -0.635 ----- -4.010 -2.208 -0.228 RESID 17 (D): ----- -0.419 ----- -5.749 -5.360 -0.585 RESID 18 (Q): ----- -0.592 ----- -4.095 -1.201 -1.160 RESID 19 (H): ----- 0.087 ----- -6.503 -4.034 -0.020 RESID 20 (A): ----- -0.005 ----- -2.438 -5.119 0.551 RESID 21 (P): ----- -0.421 ----- -2.788 -1.830 ----- RESID 22 (L): ----- -0.597 ----- -1.954 -3.888 -0.027 RESID 23 (A): ----- -0.148 ----- -2.618 -2.654 -0.463 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 24 Average Difference: 0.187 +/- 0.409 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: 3.290 ppm Count: 18 Average Difference: 2.984 +/- 1.428 ppm DATA CS_STAT_INFO CB RMS: 3.535 ppm Count: 20 Average Difference: 3.350 +/- 1.156 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 19 Average Difference: 0.098 +/- 0.595 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.755 4.755 4.485 0.270 RESID 2 (P): CB 27.521 27.521 31.943 -4.422 RESID 3 (T): HA 4.661 4.661 4.618 0.043 RESID 3 (T): CA 58.119 58.119 59.594 -1.475 RESID 3 (T): CB 67.067 67.067 69.219 -2.152 RESID 3 (T): H 7.697 7.697 7.853 -0.156 RESID 4 (P): HA 4.163 4.163 4.535 -0.372 RESID 4 (P): CA 60.219 60.219 62.806 -2.587 RESID 4 (P): CB 28.224 28.224 32.105 -3.881 RESID 5 (M): HA 4.630 4.630 4.496 0.134 RESID 5 (M): CB 31.723 31.723 33.325 -1.602 RESID 5 (M): H 7.527 7.527 7.799 -0.272 RESID 6 (V): HA 3.842 3.842 3.032 0.810 RESID 6 (V): CA 61.277 61.277 62.933 -1.656 RESID 6 (V): CB 29.281 29.281 32.375 -3.094 RESID 6 (V): H 8.442 8.442 8.537 -0.095 RESID 7 (G): CA 42.283 42.283 44.591 -2.308 RESID 7 (G): H 8.267 8.267 7.945 0.322 RESID 8 (L): HA 4.086 4.086 4.361 -0.275 RESID 8 (L): CA 52.134 52.134 54.516 -2.382 RESID 8 (L): CB 39.958 39.958 42.670 -2.712 RESID 8 (L): H 6.472 6.472 8.156 -1.684 RESID 9 (D): HA 4.670 4.670 4.793 -0.123 RESID 9 (D): CB 39.699 39.699 42.486 -2.787 RESID 9 (D): H 8.401 8.401 8.620 -0.219 RESID 10 (S): HA 4.254 4.254 4.316 -0.062 RESID 10 (S): CA 57.056 57.056 60.816 -3.760 RESID 10 (S): CB 60.570 60.570 63.486 -2.916 RESID 10 (S): H 9.124 9.124 8.643 0.481 RESID 11 (V): HA 4.084 4.084 4.028 0.056 RESID 11 (V): CA 61.750 61.750 63.011 -1.262 RESID 11 (V): CB 30.568 30.568 33.221 -2.653 RESID 11 (V): H 8.901 8.901 7.701 1.200 RESID 12 (S): HA 4.436 4.436 4.651 -0.215 RESID 12 (S): CA 55.999 55.999 57.112 -1.113 RESID 12 (S): CB 61.279 61.279 64.861 -3.582 RESID 12 (S): H 7.699 7.699 7.688 0.011 RESID 13 (G): CA 42.303 42.303 45.458 -3.155 RESID 13 (G): H 8.537 8.537 8.248 0.289 RESID 14 (Q): HA 4.261 4.261 4.093 0.168 RESID 14 (Q): CA 53.044 53.044 56.457 -3.413 RESID 14 (Q): CB 26.805 26.805 27.442 -0.637 RESID 14 (Q): H 8.150 8.150 8.439 -0.289 RESID 15 (Y): HA 4.934 4.934 4.332 0.602 RESID 15 (Y): CB 37.370 37.370 37.671 -0.301 RESID 15 (Y): H 8.232 8.232 7.834 0.398 RESID 16 (W): HA 4.197 4.197 4.907 -0.710 RESID 16 (W): CA 54.464 54.464 58.240 -3.776 RESID 16 (W): CB 28.028 28.028 30.175 -2.147 RESID 16 (W): H 8.641 8.641 9.115 -0.474 RESID 17 (D): HA 4.295 4.295 4.845 -0.550 RESID 17 (D): CA 50.728 50.728 54.155 -3.427 RESID 17 (D): CB 37.014 37.014 42.740 -5.726 RESID 17 (D): H 7.381 7.381 8.897 -1.516 RESID 18 (Q): HA 3.421 3.421 4.401 -0.980 RESID 18 (Q): CA 53.543 53.543 55.745 -2.202 RESID 18 (Q): CB 26.467 26.467 30.184 -3.717 RESID 18 (Q): H 7.690 7.690 8.658 -0.968 RESID 19 (H): HA 4.475 4.475 4.165 0.310 RESID 19 (H): CA 52.135 52.135 57.346 -5.211 RESID 19 (H): CB 26.464 26.464 29.053 -2.589 RESID 19 (H): H 8.232 8.232 8.531 -0.299 RESID 20 (A): HA 4.421 4.421 4.383 0.038 RESID 20 (A): CA 47.918 47.918 51.043 -3.125 RESID 20 (A): CB 15.213 15.213 18.749 -3.536 RESID 20 (A): H 8.285 8.285 7.929 0.356 RESID 21 (P): HA 4.291 4.291 4.426 -0.135 RESID 21 (P): CA 60.368 60.368 62.500 -2.132 RESID 21 (P): CB 29.244 29.244 32.407 -3.163 RESID 22 (L): HA 4.144 4.144 4.081 0.063 RESID 22 (L): CA 52.327 52.327 55.334 -3.007 RESID 22 (L): CB 39.612 39.612 41.922 -2.310 RESID 22 (L): H 8.178 8.178 7.947 0.231 RESID 23 (A): HA 4.200 4.200 4.134 0.066 RESID 23 (A): CA 49.479 49.479 53.070 -3.591 RESID 23 (A): CB 16.576 16.576 17.067 -0.491 RESID 23 (A): H 8.121 8.121 8.776 -0.655 N HA C CA CB H RESID 3 (T): ----- 0.043 ----- -1.475 -2.152 -0.156 RESID 4 (P): ----- -0.372 ----- -2.587 -3.881 ----- RESID 5 (M): ----- 0.134 ----- ----- -1.602 -0.272 RESID 6 (V): ----- 0.810 ----- -1.656 -3.094 -0.095 RESID 7 (G): ----- ----- ----- -2.308 ----- 0.322 RESID 8 (L): ----- -0.275 ----- -2.382 -2.712 -1.684 RESID 9 (D): ----- -0.123 ----- ----- -2.787 -0.219 RESID 10 (S): ----- -0.062 ----- -3.760 -2.916 0.481 RESID 11 (V): ----- 0.056 ----- -1.262 -2.653 1.200 RESID 12 (S): ----- -0.215 ----- -1.113 -3.582 0.011 RESID 13 (G): ----- ----- ----- -3.155 ----- 0.289 RESID 14 (Q): ----- 0.168 ----- -3.413 -0.637 -0.289 RESID 15 (Y): ----- 0.602 ----- ----- -0.301 0.398 RESID 16 (W): ----- -0.710 ----- -3.776 -2.147 -0.474 RESID 17 (D): ----- -0.550 ----- -3.427 -5.726 -1.516 RESID 18 (Q): ----- -0.980 ----- -2.202 -3.717 -0.968 RESID 19 (H): ----- 0.310 ----- -5.211 -2.589 -0.299 RESID 20 (A): ----- 0.038 ----- -3.125 -3.536 0.356 RESID 21 (P): ----- -0.135 ----- -2.132 -3.163 ----- RESID 22 (L): ----- 0.063 ----- -3.007 -2.310 0.231 RESID 23 (A): ----- 0.066 ----- -3.591 -0.491 -0.655 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 24 Average Difference: 0.091 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.939 ppm Count: 18 Average Difference: 2.755 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 3.011 ppm Count: 20 Average Difference: 2.721 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 19 Average Difference: 0.176 +/- 0.694 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.755 4.755 4.587 0.168 RESID 2 (P): CB 27.521 27.521 31.828 -4.307 RESID 3 (T): HA 4.661 4.661 4.457 0.204 RESID 3 (T): CA 58.119 58.119 59.746 -1.627 RESID 3 (T): CB 67.067 67.067 69.033 -1.966 RESID 3 (T): H 7.697 7.697 7.843 -0.146 RESID 4 (P): HA 4.163 4.163 4.772 -0.609 RESID 4 (P): CA 60.219 60.219 63.043 -2.824 RESID 4 (P): CB 28.224 28.224 32.058 -3.834 RESID 5 (M): HA 4.630 4.630 4.556 0.074 RESID 5 (M): CB 31.723 31.723 32.779 -1.056 RESID 5 (M): H 7.527 7.527 7.761 -0.234 RESID 6 (V): HA 3.842 3.842 2.419 1.423 RESID 6 (V): CA 61.277 61.277 63.623 -2.346 RESID 6 (V): CB 29.281 29.281 32.145 -2.864 RESID 6 (V): H 8.442 8.442 8.281 0.161 RESID 7 (G): CA 42.283 42.283 44.538 -2.255 RESID 7 (G): H 8.267 8.267 7.853 0.414 RESID 8 (L): HA 4.086 4.086 4.426 -0.340 RESID 8 (L): CA 52.134 52.134 53.474 -1.340 RESID 8 (L): CB 39.958 39.958 44.106 -4.148 RESID 8 (L): H 6.472 6.472 7.849 -1.377 RESID 9 (D): HA 4.670 4.670 4.506 0.164 RESID 9 (D): CB 39.699 39.699 42.742 -3.043 RESID 9 (D): H 8.401 8.401 7.879 0.522 RESID 10 (S): HA 4.254 4.254 4.271 -0.017 RESID 10 (S): CA 57.056 57.056 59.880 -2.824 RESID 10 (S): CB 60.570 60.570 63.082 -2.512 RESID 10 (S): H 9.124 9.124 8.612 0.512 RESID 11 (V): HA 4.084 4.084 4.084 -0.000 RESID 11 (V): CA 61.750 61.750 62.705 -0.955 RESID 11 (V): CB 30.568 30.568 33.312 -2.744 RESID 11 (V): H 8.901 8.901 7.779 1.122 RESID 12 (S): HA 4.436 4.436 4.695 -0.259 RESID 12 (S): CA 55.999 55.999 56.858 -0.859 RESID 12 (S): CB 61.279 61.279 65.002 -3.723 RESID 12 (S): H 7.699 7.699 7.677 0.022 RESID 13 (G): CA 42.303 42.303 44.762 -2.459 RESID 13 (G): H 8.537 8.537 8.341 0.196 RESID 14 (Q): HA 4.261 4.261 4.050 0.211 RESID 14 (Q): CA 53.044 53.044 56.611 -3.567 RESID 14 (Q): CB 26.805 26.805 27.114 -0.309 RESID 14 (Q): H 8.150 8.150 8.604 -0.454 RESID 15 (Y): HA 4.934 4.934 4.229 0.705 RESID 15 (Y): CB 37.370 37.370 37.564 -0.194 RESID 15 (Y): H 8.232 8.232 7.901 0.331 RESID 16 (W): HA 4.197 4.197 4.737 -0.540 RESID 16 (W): CA 54.464 54.464 57.779 -3.315 RESID 16 (W): CB 28.028 28.028 30.425 -2.397 RESID 16 (W): H 8.641 8.641 8.504 0.137 RESID 17 (D): HA 4.295 4.295 4.834 -0.539 RESID 17 (D): CA 50.728 50.728 53.443 -2.715 RESID 17 (D): CB 37.014 37.014 41.558 -4.544 RESID 17 (D): H 7.381 7.381 8.867 -1.486 RESID 18 (Q): HA 3.421 3.421 4.339 -0.918 RESID 18 (Q): CA 53.543 53.543 55.342 -1.799 RESID 18 (Q): CB 26.467 26.467 31.082 -4.615 RESID 18 (Q): H 7.690 7.690 8.386 -0.696 RESID 19 (H): HA 4.475 4.475 4.283 0.192 RESID 19 (H): CA 52.135 52.135 56.426 -4.291 RESID 19 (H): CB 26.464 26.464 29.480 -3.016 RESID 19 (H): H 8.232 8.232 8.318 -0.086 RESID 20 (A): HA 4.421 4.421 4.635 -0.214 RESID 20 (A): CA 47.918 47.918 50.804 -2.886 RESID 20 (A): CB 15.213 15.213 19.461 -4.248 RESID 20 (A): H 8.285 8.285 8.301 -0.016 RESID 21 (P): HA 4.291 4.291 4.519 -0.228 RESID 21 (P): CA 60.368 60.368 62.928 -2.560 RESID 21 (P): CB 29.244 29.244 32.240 -2.996 RESID 22 (L): HA 4.144 4.144 4.389 -0.245 RESID 22 (L): CA 52.327 52.327 55.590 -3.263 RESID 22 (L): CB 39.612 39.612 41.070 -1.458 RESID 22 (L): H 8.178 8.178 8.054 0.124 RESID 23 (A): HA 4.200 4.200 4.388 -0.188 RESID 23 (A): CA 49.479 49.479 53.091 -3.612 RESID 23 (A): CB 16.576 16.576 18.866 -2.290 RESID 23 (A): H 8.121 8.121 8.311 -0.190 N HA C CA CB H RESID 3 (T): ----- 0.204 ----- -1.627 -1.966 -0.146 RESID 4 (P): ----- -0.609 ----- -2.824 -3.834 ----- RESID 5 (M): ----- 0.074 ----- ----- -1.056 -0.234 RESID 6 (V): ----- 1.423 ----- -2.346 -2.864 0.161 RESID 7 (G): ----- ----- ----- -2.255 ----- 0.414 RESID 8 (L): ----- -0.340 ----- -1.340 -4.148 -1.377 RESID 9 (D): ----- 0.164 ----- ----- -3.043 0.522 RESID 10 (S): ----- -0.017 ----- -2.824 -2.512 0.512 RESID 11 (V): ----- -0.000 ----- -0.955 -2.744 1.122 RESID 12 (S): ----- -0.259 ----- -0.859 -3.723 0.022 RESID 13 (G): ----- ----- ----- -2.459 ----- 0.196 RESID 14 (Q): ----- 0.211 ----- -3.567 -0.309 -0.454 RESID 15 (Y): ----- 0.705 ----- ----- -0.194 0.331 RESID 16 (W): ----- -0.540 ----- -3.315 -2.397 0.137 RESID 17 (D): ----- -0.539 ----- -2.715 -4.544 -1.486 RESID 18 (Q): ----- -0.918 ----- -1.799 -4.615 -0.696 RESID 19 (H): ----- 0.192 ----- -4.291 -3.016 -0.086 RESID 20 (A): ----- -0.214 ----- -2.886 -4.248 -0.016 RESID 21 (P): ----- -0.228 ----- -2.560 -2.996 ----- RESID 22 (L): ----- -0.245 ----- -3.263 -1.458 0.124 RESID 23 (A): ----- -0.188 ----- -3.612 -2.290 -0.190 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.504 ppm Count: 24 Average Difference: 0.094 +/- 0.506 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.687 ppm Count: 18 Average Difference: 2.527 +/- 0.939 ppm DATA CS_STAT_INFO CB RMS: 3.098 ppm Count: 20 Average Difference: 2.813 +/- 1.330 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 19 Average Difference: 0.060 +/- 0.625 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.755 4.755 4.460 0.295 RESID 2 (P): CB 27.521 27.521 32.388 -4.867 RESID 3 (T): HA 4.661 4.661 4.361 0.300 RESID 3 (T): CA 58.119 58.119 60.222 -2.103 RESID 3 (T): CB 67.067 67.067 69.289 -2.222 RESID 3 (T): H 7.697 7.697 7.566 0.131 RESID 4 (P): HA 4.163 4.163 4.564 -0.401 RESID 4 (P): CA 60.219 60.219 63.004 -2.785 RESID 4 (P): CB 28.224 28.224 32.078 -3.854 RESID 5 (M): HA 4.630 4.630 4.556 0.074 RESID 5 (M): CB 31.723 31.723 32.662 -0.939 RESID 5 (M): H 7.527 7.527 7.572 -0.045 RESID 6 (V): HA 3.842 3.842 3.076 0.766 RESID 6 (V): CA 61.277 61.277 62.779 -1.502 RESID 6 (V): CB 29.281 29.281 32.017 -2.736 RESID 6 (V): H 8.442 8.442 8.533 -0.091 RESID 7 (G): CA 42.283 42.283 45.633 -3.350 RESID 7 (G): H 8.267 8.267 8.385 -0.118 RESID 8 (L): HA 4.086 4.086 4.432 -0.346 RESID 8 (L): CA 52.134 52.134 53.665 -1.531 RESID 8 (L): CB 39.958 39.958 44.681 -4.723 RESID 8 (L): H 6.472 6.472 7.098 -0.626 RESID 9 (D): HA 4.670 4.670 4.676 -0.006 RESID 9 (D): CB 39.699 39.699 42.420 -2.721 RESID 9 (D): H 8.401 8.401 8.525 -0.124 RESID 10 (S): HA 4.254 4.254 4.347 -0.093 RESID 10 (S): CA 57.056 57.056 60.027 -2.971 RESID 10 (S): CB 60.570 60.570 63.241 -2.671 RESID 10 (S): H 9.124 9.124 8.477 0.647 RESID 11 (V): HA 4.084 4.084 4.256 -0.172 RESID 11 (V): CA 61.750 61.750 62.550 -0.800 RESID 11 (V): CB 30.568 30.568 33.602 -3.034 RESID 11 (V): H 8.901 8.901 8.381 0.520 RESID 12 (S): HA 4.436 4.436 4.486 -0.050 RESID 12 (S): CA 55.999 55.999 57.685 -1.686 RESID 12 (S): CB 61.279 61.279 64.045 -2.766 RESID 12 (S): H 7.699 7.699 8.110 -0.411 RESID 13 (G): CA 42.303 42.303 44.904 -2.601 RESID 13 (G): H 8.537 8.537 8.315 0.222 RESID 14 (Q): HA 4.261 4.261 4.448 -0.187 RESID 14 (Q): CA 53.044 53.044 55.491 -2.447 RESID 14 (Q): CB 26.805 26.805 30.044 -3.239 RESID 14 (Q): H 8.150 8.150 8.694 -0.544 RESID 15 (Y): HA 4.934 4.934 5.161 -0.227 RESID 15 (Y): CB 37.370 37.370 41.211 -3.841 RESID 15 (Y): H 8.232 8.232 7.670 0.562 RESID 16 (W): HA 4.197 4.197 4.735 -0.538 RESID 16 (W): CA 54.464 54.464 58.729 -4.265 RESID 16 (W): CB 28.028 28.028 30.239 -2.211 RESID 16 (W): H 8.641 8.641 9.139 -0.498 RESID 17 (D): HA 4.295 4.295 4.949 -0.654 RESID 17 (D): CA 50.728 50.728 53.324 -2.596 RESID 17 (D): CB 37.014 37.014 43.242 -6.228 RESID 17 (D): H 7.381 7.381 8.798 -1.417 RESID 18 (Q): HA 3.421 3.421 4.532 -1.111 RESID 18 (Q): CA 53.543 53.543 55.267 -1.724 RESID 18 (Q): CB 26.467 26.467 30.136 -3.669 RESID 18 (Q): H 7.690 7.690 8.541 -0.851 RESID 19 (H): HA 4.475 4.475 4.203 0.272 RESID 19 (H): CA 52.135 52.135 57.696 -5.561 RESID 19 (H): CB 26.464 26.464 28.756 -2.292 RESID 19 (H): H 8.232 8.232 8.171 0.061 RESID 20 (A): HA 4.421 4.421 4.231 0.190 RESID 20 (A): CA 47.918 47.918 51.962 -4.044 RESID 20 (A): CB 15.213 15.213 18.256 -3.043 RESID 20 (A): H 8.285 8.285 8.632 -0.347 RESID 21 (P): HA 4.291 4.291 4.445 -0.154 RESID 21 (P): CA 60.368 60.368 62.537 -2.169 RESID 21 (P): CB 29.244 29.244 32.295 -3.051 RESID 22 (L): HA 4.144 4.144 4.609 -0.465 RESID 22 (L): CA 52.327 52.327 55.027 -2.700 RESID 22 (L): CB 39.612 39.612 42.015 -2.403 RESID 22 (L): H 8.178 8.178 7.935 0.243 RESID 23 (A): HA 4.200 4.200 4.476 -0.276 RESID 23 (A): CA 49.479 49.479 52.218 -2.739 RESID 23 (A): CB 16.576 16.576 17.284 -0.708 RESID 23 (A): H 8.121 8.121 8.435 -0.314 N HA C CA CB H RESID 3 (T): ----- 0.300 ----- -2.103 -2.222 0.131 RESID 4 (P): ----- -0.401 ----- -2.785 -3.854 ----- RESID 5 (M): ----- 0.074 ----- ----- -0.939 -0.045 RESID 6 (V): ----- 0.766 ----- -1.502 -2.736 -0.091 RESID 7 (G): ----- ----- ----- -3.350 ----- -0.118 RESID 8 (L): ----- -0.346 ----- -1.531 -4.723 -0.626 RESID 9 (D): ----- -0.006 ----- ----- -2.721 -0.124 RESID 10 (S): ----- -0.093 ----- -2.971 -2.671 0.647 RESID 11 (V): ----- -0.172 ----- -0.800 -3.034 0.520 RESID 12 (S): ----- -0.050 ----- -1.686 -2.766 -0.411 RESID 13 (G): ----- ----- ----- -2.601 ----- 0.222 RESID 14 (Q): ----- -0.187 ----- -2.447 -3.239 -0.544 RESID 15 (Y): ----- -0.227 ----- ----- -3.841 0.562 RESID 16 (W): ----- -0.538 ----- -4.265 -2.211 -0.498 RESID 17 (D): ----- -0.654 ----- -2.596 -6.228 -1.417 RESID 18 (Q): ----- -1.111 ----- -1.724 -3.669 -0.851 RESID 19 (H): ----- 0.272 ----- -5.561 -2.292 0.061 RESID 20 (A): ----- 0.190 ----- -4.044 -3.043 -0.347 RESID 21 (P): ----- -0.154 ----- -2.169 -3.051 ----- RESID 22 (L): ----- -0.465 ----- -2.700 -2.403 0.243 RESID 23 (A): ----- -0.276 ----- -2.739 -0.708 -0.314 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 24 Average Difference: 0.179 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.865 ppm Count: 18 Average Difference: 2.643 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 3.302 ppm Count: 20 Average Difference: 3.061 +/- 1.270 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 19 Average Difference: 0.158 +/- 0.514 ppm