For BMRB entry 25574: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.197 4.197 4.351 -0.154 RESID 2 (A): CA 52.165 52.165 52.080 0.085 RESID 2 (A): CB 19.023 19.023 19.707 -0.684 RESID 2 (A): H 8.200 8.200 8.146 0.054 RESID 3 (G): CA 44.833 44.833 44.603 0.230 RESID 3 (G): H 8.540 8.540 7.859 0.681 RESID 4 (Q): HA 4.442 4.442 5.255 -0.813 RESID 4 (Q): CA 55.826 55.826 55.682 0.144 RESID 4 (Q): CB 30.318 30.318 30.105 0.213 RESID 4 (Q): H 8.298 8.298 8.525 -0.227 RESID 5 (C): HA 4.378 4.378 4.557 -0.179 RESID 5 (C): CA 54.848 54.848 59.693 -4.845 RESID 5 (C): CB 41.396 41.396 27.079 14.317 RESID 5 (C): H 7.699 7.699 8.600 -0.901 RESID 6 (Y): HA 4.713 4.713 4.581 0.132 RESID 6 (Y): CA 57.097 57.097 57.379 -0.282 RESID 6 (Y): CB 38.913 38.913 39.467 -0.554 RESID 6 (Y): H 8.716 8.716 9.034 -0.318 RESID 7 (R): HA 3.641 3.641 3.945 -0.304 RESID 7 (R): CA 56.630 56.630 56.849 -0.219 RESID 7 (R): CB 27.555 27.555 29.196 -1.641 RESID 7 (R): H 9.072 9.072 9.164 -0.092 RESID 8 (G): CA 45.227 45.227 45.121 0.106 RESID 8 (G): H 8.249 8.249 8.571 -0.322 RESID 9 (R): HA 4.713 4.713 4.656 0.057 RESID 9 (R): CA 54.864 54.864 55.752 -0.888 RESID 9 (R): CB 33.260 33.260 33.318 -0.058 RESID 9 (R): H 7.816 7.816 7.780 0.036 RESID 10 (C): HA 4.986 4.986 5.027 -0.041 RESID 10 (C): CA 54.466 54.466 58.624 -4.158 RESID 10 (C): CB 46.281 46.281 29.672 16.609 RESID 10 (C): H 8.618 8.618 8.929 -0.311 RESID 11 (S): HA 4.597 4.597 4.482 0.115 RESID 11 (S): CA 57.879 57.879 58.505 -0.626 RESID 11 (S): CB 64.063 64.063 63.937 0.126 RESID 11 (S): H 8.610 8.610 8.549 0.061 RESID 12 (G): CA 46.644 46.644 45.469 1.175 RESID 12 (G): H 8.618 8.618 8.618 0.000 RESID 13 (G): CA 44.986 44.986 45.556 -0.570 RESID 13 (G): H 8.620 8.620 8.265 0.355 RESID 14 (L): HA 4.283 4.283 4.317 -0.034 RESID 14 (L): CA 54.306 54.306 55.188 -0.882 RESID 14 (L): CB 42.029 42.029 43.194 -1.165 RESID 14 (L): H 7.063 7.063 7.702 -0.639 RESID 15 (C): HA 4.442 4.442 4.739 -0.297 RESID 15 (C): CA 54.052 54.052 58.572 -4.520 RESID 15 (C): CB 50.309 50.309 30.362 19.947 RESID 15 (C): H 9.046 9.046 8.571 0.475 RESID 16 (C): HA 4.800 4.800 4.809 -0.009 RESID 16 (C): CA 55.835 55.835 57.996 -2.161 RESID 16 (C): CB 41.284 41.284 26.391 14.893 RESID 16 (C): H 8.685 8.685 8.708 -0.023 RESID 17 (S): HA 4.892 4.892 4.332 0.560 RESID 17 (S): CA 57.178 57.178 57.713 -0.535 RESID 17 (S): CB 66.501 66.501 64.894 1.607 RESID 17 (S): H 9.830 9.830 8.653 1.177 RESID 18 (K): HA 4.021 4.021 4.050 -0.029 RESID 18 (K): CA 57.853 57.853 57.917 -0.064 RESID 18 (K): CB 31.323 31.323 32.154 -0.831 RESID 18 (K): H 8.916 8.916 8.793 0.123 RESID 19 (Y): HA 4.627 4.627 4.340 0.287 RESID 19 (Y): CA 56.866 56.866 57.738 -0.872 RESID 19 (Y): CB 38.390 38.390 38.401 -0.011 RESID 19 (Y): H 7.406 7.406 7.469 -0.063 RESID 20 (G): CA 46.476 46.476 45.388 1.088 RESID 20 (G): H 7.960 7.960 7.617 0.343 RESID 21 (Y): HA 5.067 5.067 5.561 -0.494 RESID 21 (Y): CA 57.097 57.097 54.857 2.240 RESID 21 (Y): CB 42.270 42.270 38.924 3.346 RESID 21 (Y): H 7.518 7.518 7.499 0.019 RESID 22 (C): HA 5.564 5.564 5.563 0.001 RESID 22 (C): CA 54.074 54.074 58.753 -4.679 RESID 22 (C): CB 43.146 43.146 27.348 15.798 RESID 22 (C): H 8.725 8.725 8.879 -0.154 RESID 23 (G): CA 45.008 45.008 45.332 -0.324 RESID 23 (G): H 8.751 8.751 8.775 -0.024 RESID 24 (S): HA 5.091 5.091 4.729 0.362 RESID 24 (S): CA 56.600 56.600 56.177 0.423 RESID 24 (S): CB 65.722 65.722 64.676 1.046 RESID 24 (S): H 7.967 7.967 7.966 0.001 RESID 25 (G): CA 44.720 44.720 44.447 0.273 RESID 25 (G): H 8.271 8.271 8.236 0.035 RESID 26 (P): HA 4.290 4.290 4.454 -0.164 RESID 26 (P): CA 65.282 65.282 64.908 0.374 RESID 26 (P): CB 31.904 31.904 31.926 -0.022 RESID 27 (A): HA 4.108 4.108 4.330 -0.222 RESID 27 (A): CA 53.743 53.743 53.622 0.121 RESID 27 (A): CB 17.939 17.939 18.522 -0.583 RESID 27 (A): H 8.685 8.685 8.505 0.180 RESID 28 (Y): HA 4.119 4.119 4.731 -0.612 RESID 28 (Y): CA 51.764 51.764 59.817 -8.053 RESID 28 (Y): CB 41.164 41.164 40.203 0.961 RESID 28 (Y): H 7.708 7.708 7.553 0.155 RESID 29 (C): HA 4.521 4.521 4.606 -0.085 RESID 29 (C): CA 54.982 54.982 59.641 -4.659 RESID 29 (C): CB 43.058 43.058 28.691 14.367 RESID 29 (C): H 8.470 8.470 8.248 0.222 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.230 ----- 0.681 RESID 4 (Q): ----- -0.813 ----- 0.144 0.213 -0.227 RESID 5 (C): ----- -0.179 ----- -4.845 14.317 -0.901 RESID 6 (Y): ----- 0.132 ----- -0.282 -0.554 -0.318 RESID 7 (R): ----- -0.304 ----- -0.219 -1.641 -0.092 RESID 8 (G): ----- ----- ----- 0.106 ----- -0.322 RESID 9 (R): ----- 0.057 ----- -0.888 -0.058 0.036 RESID 10 (C): ----- -0.041 ----- -4.158 16.609 -0.311 RESID 11 (S): ----- 0.115 ----- -0.626 0.126 0.061 RESID 12 (G): ----- ----- ----- 1.175 ----- 0.000 RESID 13 (G): ----- ----- ----- -0.570 ----- 0.355 RESID 14 (L): ----- -0.034 ----- -0.882 -1.165 -0.639 RESID 15 (C): ----- -0.297 ----- -4.520 19.947 0.475 RESID 16 (C): ----- -0.009 ----- -2.161 14.893 -0.023 RESID 17 (S): ----- 0.560 ----- -0.535 1.607 1.177 RESID 18 (K): ----- -0.029 ----- -0.064 -0.831 0.123 RESID 19 (Y): ----- 0.287 ----- -0.872 -0.011 -0.063 RESID 20 (G): ----- ----- ----- 1.088 ----- 0.343 RESID 21 (Y): ----- -0.494 ----- 2.240 3.346 0.019 RESID 22 (C): ----- 0.001 ----- -4.679 15.798 -0.154 RESID 23 (G): ----- ----- ----- -0.324 ----- -0.024 RESID 24 (S): ----- 0.362 ----- 0.423 1.046 0.001 RESID 25 (G): ----- ----- ----- 0.273 ----- 0.035 RESID 26 (P): ----- -0.164 ----- 0.374 -0.022 ----- RESID 27 (A): ----- -0.222 ----- 0.121 -0.583 0.180 RESID 28 (Y): ----- -0.612 ----- -8.053 0.961 0.155 RESID 29 (C): ----- -0.085 ----- -4.659 14.367 0.222 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.472 ppm Count: 35 Average Difference: 0.045 +/- 0.477 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: 2.577 ppm Count: 28 Average Difference: 1.146 +/- 2.351 ppm DATA CS_STAT_INFO CB RMS: 8.669 ppm Count: 21 Average Difference: -4.651 +/- 7.496 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 27 Average Difference: -0.031 +/- 0.394 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.197 4.197 4.912 -0.715 RESID 2 (A): CA 52.165 52.165 53.733 -1.568 RESID 2 (A): CB 19.023 19.023 19.012 0.011 RESID 2 (A): H 8.200 8.200 10.705 -2.505 RESID 3 (G): CA 44.833 44.833 44.498 0.335 RESID 3 (G): H 8.540 8.540 7.992 0.548 RESID 4 (Q): HA 4.442 4.442 5.350 -0.908 RESID 4 (Q): CA 55.826 55.826 55.497 0.329 RESID 4 (Q): CB 30.318 30.318 30.691 -0.372 RESID 4 (Q): H 8.298 8.298 8.611 -0.313 RESID 5 (C): HA 4.378 4.378 4.615 -0.237 RESID 5 (C): CA 54.848 54.848 59.093 -4.245 RESID 5 (C): CB 41.396 41.396 27.509 13.887 RESID 5 (C): H 7.699 7.699 8.584 -0.885 RESID 6 (Y): HA 4.713 4.713 4.644 0.069 RESID 6 (Y): CA 57.097 57.097 57.715 -0.619 RESID 6 (Y): CB 38.913 38.913 40.209 -1.296 RESID 6 (Y): H 8.716 8.716 8.768 -0.052 RESID 7 (R): HA 3.641 3.641 3.851 -0.210 RESID 7 (R): CA 56.630 56.630 56.908 -0.278 RESID 7 (R): CB 27.555 27.555 28.271 -0.716 RESID 7 (R): H 9.072 9.072 9.027 0.045 RESID 8 (G): CA 45.227 45.227 44.883 0.345 RESID 8 (G): H 8.249 8.249 8.555 -0.306 RESID 9 (R): HA 4.713 4.713 4.711 0.002 RESID 9 (R): CA 54.864 54.864 55.326 -0.462 RESID 9 (R): CB 33.260 33.260 33.248 0.012 RESID 9 (R): H 7.816 7.816 7.975 -0.159 RESID 10 (C): HA 4.986 4.986 4.871 0.115 RESID 10 (C): CA 54.466 54.466 58.406 -3.940 RESID 10 (C): CB 46.281 46.281 30.648 15.633 RESID 10 (C): H 8.618 8.618 8.759 -0.141 RESID 11 (S): HA 4.597 4.597 4.522 0.075 RESID 11 (S): CA 57.879 57.879 59.060 -1.181 RESID 11 (S): CB 64.063 64.063 64.037 0.026 RESID 11 (S): H 8.610 8.610 8.808 -0.198 RESID 12 (G): CA 46.644 46.644 45.648 0.996 RESID 12 (G): H 8.618 8.618 8.700 -0.082 RESID 13 (G): CA 44.986 44.986 45.615 -0.629 RESID 13 (G): H 8.620 8.620 8.249 0.371 RESID 14 (L): HA 4.283 4.283 4.270 0.013 RESID 14 (L): CA 54.306 54.306 55.574 -1.268 RESID 14 (L): CB 42.029 42.029 43.026 -0.997 RESID 14 (L): H 7.063 7.063 7.586 -0.523 RESID 15 (C): HA 4.442 4.442 4.784 -0.342 RESID 15 (C): CA 54.052 54.052 58.386 -4.334 RESID 15 (C): CB 50.309 50.309 29.690 20.619 RESID 15 (C): H 9.046 9.046 8.497 0.549 RESID 16 (C): HA 4.800 4.800 4.800 -0.000 RESID 16 (C): CA 55.835 55.835 57.999 -2.164 RESID 16 (C): CB 41.284 41.284 26.369 14.915 RESID 16 (C): H 8.685 8.685 8.707 -0.022 RESID 17 (S): HA 4.892 4.892 4.423 0.469 RESID 17 (S): CA 57.178 57.178 57.751 -0.573 RESID 17 (S): CB 66.501 66.501 65.093 1.408 RESID 17 (S): H 9.830 9.830 8.670 1.160 RESID 18 (K): HA 4.021 4.021 4.119 -0.098 RESID 18 (K): CA 57.853 57.853 58.176 -0.323 RESID 18 (K): CB 31.323 31.323 31.608 -0.285 RESID 18 (K): H 8.916 8.916 8.759 0.157 RESID 19 (Y): HA 4.627 4.627 4.360 0.267 RESID 19 (Y): CA 56.866 56.866 57.791 -0.925 RESID 19 (Y): CB 38.390 38.390 38.292 0.098 RESID 19 (Y): H 7.406 7.406 7.584 -0.178 RESID 20 (G): CA 46.476 46.476 45.395 1.081 RESID 20 (G): H 7.960 7.960 7.626 0.334 RESID 21 (Y): HA 5.067 5.067 5.571 -0.504 RESID 21 (Y): CA 57.097 57.097 54.876 2.221 RESID 21 (Y): CB 42.270 42.270 38.931 3.340 RESID 21 (Y): H 7.518 7.518 7.507 0.011 RESID 22 (C): HA 5.564 5.564 5.500 0.064 RESID 22 (C): CA 54.074 54.074 58.547 -4.473 RESID 22 (C): CB 43.146 43.146 27.739 15.407 RESID 22 (C): H 8.725 8.725 9.019 -0.294 RESID 23 (G): CA 45.008 45.008 45.499 -0.491 RESID 23 (G): H 8.751 8.751 9.011 -0.260 RESID 24 (S): HA 5.091 5.091 4.681 0.410 RESID 24 (S): CA 56.600 56.600 56.502 0.098 RESID 24 (S): CB 65.722 65.722 64.287 1.435 RESID 24 (S): H 7.967 7.967 7.995 -0.028 RESID 25 (G): CA 44.720 44.720 44.452 0.269 RESID 25 (G): H 8.271 8.271 8.333 -0.062 RESID 26 (P): HA 4.290 4.290 4.452 -0.162 RESID 26 (P): CA 65.282 65.282 64.927 0.355 RESID 26 (P): CB 31.904 31.904 31.934 -0.030 RESID 27 (A): HA 4.108 4.108 4.332 -0.224 RESID 27 (A): CA 53.743 53.743 53.620 0.123 RESID 27 (A): CB 17.939 17.939 18.534 -0.595 RESID 27 (A): H 8.685 8.685 8.516 0.169 RESID 28 (Y): HA 4.119 4.119 4.733 -0.614 RESID 28 (Y): CA 51.764 51.764 59.826 -8.062 RESID 28 (Y): CB 41.164 41.164 40.205 0.959 RESID 28 (Y): H 7.708 7.708 7.554 0.154 RESID 29 (C): HA 4.521 4.521 4.575 -0.054 RESID 29 (C): CA 54.982 54.982 60.016 -5.034 RESID 29 (C): CB 43.058 43.058 28.810 14.248 RESID 29 (C): H 8.470 8.470 8.204 0.266 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.335 ----- 0.548 RESID 4 (Q): ----- -0.908 ----- 0.329 -0.372 -0.313 RESID 5 (C): ----- -0.237 ----- -4.245 13.887 -0.885 RESID 6 (Y): ----- 0.069 ----- -0.619 -1.296 -0.052 RESID 7 (R): ----- -0.210 ----- -0.278 -0.716 0.045 RESID 8 (G): ----- ----- ----- 0.345 ----- -0.306 RESID 9 (R): ----- 0.002 ----- -0.462 0.012 -0.159 RESID 10 (C): ----- 0.115 ----- -3.940 15.633 -0.141 RESID 11 (S): ----- 0.075 ----- -1.181 0.026 -0.198 RESID 12 (G): ----- ----- ----- 0.996 ----- -0.082 RESID 13 (G): ----- ----- ----- -0.629 ----- 0.371 RESID 14 (L): ----- 0.013 ----- -1.268 -0.997 -0.523 RESID 15 (C): ----- -0.342 ----- -4.334 20.619 0.549 RESID 16 (C): ----- -0.000 ----- -2.164 14.915 -0.022 RESID 17 (S): ----- 0.469 ----- -0.573 1.408 1.160 RESID 18 (K): ----- -0.098 ----- -0.323 -0.285 0.157 RESID 19 (Y): ----- 0.267 ----- -0.925 0.098 -0.178 RESID 20 (G): ----- ----- ----- 1.081 ----- 0.334 RESID 21 (Y): ----- -0.504 ----- 2.221 3.340 0.011 RESID 22 (C): ----- 0.064 ----- -4.473 15.407 -0.294 RESID 23 (G): ----- ----- ----- -0.491 ----- -0.260 RESID 24 (S): ----- 0.410 ----- 0.098 1.435 -0.028 RESID 25 (G): ----- ----- ----- 0.269 ----- -0.062 RESID 26 (P): ----- -0.162 ----- 0.355 -0.030 ----- RESID 27 (A): ----- -0.224 ----- 0.123 -0.595 0.169 RESID 28 (Y): ----- -0.614 ----- -8.062 0.959 0.154 RESID 29 (C): ----- -0.054 ----- -5.034 14.248 0.266 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.485 ppm Count: 35 Average Difference: 0.054 +/- 0.489 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: 2.557 ppm Count: 28 Average Difference: 1.229 +/- 2.283 ppm DATA CS_STAT_INFO CB RMS: 8.578 ppm Count: 21 Average Difference: -4.653 +/- 7.384 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 27 Average Difference: 0.083 +/- 0.619 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.197 4.197 4.903 -0.706 RESID 2 (A): CA 52.165 52.165 53.353 -1.188 RESID 2 (A): CB 19.023 19.023 19.256 -0.233 RESID 2 (A): H 8.200 8.200 10.261 -2.061 RESID 3 (G): CA 44.833 44.833 44.855 -0.022 RESID 3 (G): H 8.540 8.540 7.951 0.589 RESID 4 (Q): HA 4.442 4.442 5.235 -0.793 RESID 4 (Q): CA 55.826 55.826 55.469 0.357 RESID 4 (Q): CB 30.318 30.318 30.705 -0.387 RESID 4 (Q): H 8.298 8.298 8.391 -0.093 RESID 5 (C): HA 4.378 4.378 4.572 -0.195 RESID 5 (C): CA 54.848 54.848 59.516 -4.668 RESID 5 (C): CB 41.396 41.396 26.981 14.415 RESID 5 (C): H 7.699 7.699 8.493 -0.794 RESID 6 (Y): HA 4.713 4.713 4.567 0.146 RESID 6 (Y): CA 57.097 57.097 57.639 -0.542 RESID 6 (Y): CB 38.913 38.913 38.992 -0.079 RESID 6 (Y): H 8.716 8.716 8.822 -0.106 RESID 7 (R): HA 3.641 3.641 3.969 -0.328 RESID 7 (R): CA 56.630 56.630 56.951 -0.321 RESID 7 (R): CB 27.555 27.555 28.158 -0.603 RESID 7 (R): H 9.072 9.072 9.251 -0.179 RESID 8 (G): CA 45.227 45.227 44.986 0.241 RESID 8 (G): H 8.249 8.249 8.467 -0.218 RESID 9 (R): HA 4.713 4.713 4.790 -0.077 RESID 9 (R): CA 54.864 54.864 54.484 0.380 RESID 9 (R): CB 33.260 33.260 33.204 0.056 RESID 9 (R): H 7.816 7.816 7.563 0.253 RESID 10 (C): HA 4.986 4.986 4.961 0.025 RESID 10 (C): CA 54.466 54.466 58.134 -3.668 RESID 10 (C): CB 46.281 46.281 30.920 15.361 RESID 10 (C): H 8.618 8.618 8.666 -0.048 RESID 11 (S): HA 4.597 4.597 4.630 -0.033 RESID 11 (S): CA 57.879 57.879 58.323 -0.444 RESID 11 (S): CB 64.063 64.063 64.249 -0.186 RESID 11 (S): H 8.610 8.610 8.852 -0.242 RESID 12 (G): CA 46.644 46.644 45.400 1.244 RESID 12 (G): H 8.618 8.618 8.772 -0.154 RESID 13 (G): CA 44.986 44.986 45.620 -0.634 RESID 13 (G): H 8.620 8.620 8.334 0.286 RESID 14 (L): HA 4.283 4.283 4.288 -0.005 RESID 14 (L): CA 54.306 54.306 55.456 -1.150 RESID 14 (L): CB 42.029 42.029 42.950 -0.921 RESID 14 (L): H 7.063 7.063 7.604 -0.541 RESID 15 (C): HA 4.442 4.442 4.765 -0.323 RESID 15 (C): CA 54.052 54.052 58.514 -4.462 RESID 15 (C): CB 50.309 50.309 29.434 20.875 RESID 15 (C): H 9.046 9.046 8.474 0.572 RESID 16 (C): HA 4.800 4.800 4.803 -0.003 RESID 16 (C): CA 55.835 55.835 58.042 -2.207 RESID 16 (C): CB 41.284 41.284 26.390 14.894 RESID 16 (C): H 8.685 8.685 8.704 -0.019 RESID 17 (S): HA 4.892 4.892 4.398 0.494 RESID 17 (S): CA 57.178 57.178 57.765 -0.587 RESID 17 (S): CB 66.501 66.501 64.952 1.549 RESID 17 (S): H 9.830 9.830 8.629 1.201 RESID 18 (K): HA 4.021 4.021 4.096 -0.075 RESID 18 (K): CA 57.853 57.853 58.185 -0.332 RESID 18 (K): CB 31.323 31.323 32.166 -0.843 RESID 18 (K): H 8.916 8.916 8.834 0.082 RESID 19 (Y): HA 4.627 4.627 4.348 0.279 RESID 19 (Y): CA 56.866 56.866 57.890 -1.024 RESID 19 (Y): CB 38.390 38.390 38.392 -0.002 RESID 19 (Y): H 7.406 7.406 7.558 -0.152 RESID 20 (G): CA 46.476 46.476 45.322 1.155 RESID 20 (G): H 7.960 7.960 7.629 0.331 RESID 21 (Y): HA 5.067 5.067 5.509 -0.442 RESID 21 (Y): CA 57.097 57.097 55.247 1.850 RESID 21 (Y): CB 42.270 42.270 39.071 3.199 RESID 21 (Y): H 7.518 7.518 7.526 -0.008 RESID 22 (C): HA 5.564 5.564 5.564 -0.000 RESID 22 (C): CA 54.074 54.074 58.694 -4.620 RESID 22 (C): CB 43.146 43.146 27.386 15.761 RESID 22 (C): H 8.725 8.725 8.879 -0.154 RESID 23 (G): CA 45.008 45.008 45.295 -0.287 RESID 23 (G): H 8.751 8.751 8.792 -0.041 RESID 24 (S): HA 5.091 5.091 4.724 0.367 RESID 24 (S): CA 56.600 56.600 56.180 0.420 RESID 24 (S): CB 65.722 65.722 64.494 1.228 RESID 24 (S): H 7.967 7.967 7.961 0.006 RESID 25 (G): CA 44.720 44.720 44.440 0.280 RESID 25 (G): H 8.271 8.271 8.274 -0.003 RESID 26 (P): HA 4.290 4.290 4.453 -0.163 RESID 26 (P): CA 65.282 65.282 64.925 0.357 RESID 26 (P): CB 31.904 31.904 31.931 -0.027 RESID 27 (A): HA 4.108 4.108 4.333 -0.225 RESID 27 (A): CA 53.743 53.743 53.635 0.109 RESID 27 (A): CB 17.939 17.939 18.531 -0.592 RESID 27 (A): H 8.685 8.685 8.518 0.167 RESID 28 (Y): HA 4.119 4.119 4.736 -0.617 RESID 28 (Y): CA 51.764 51.764 59.829 -8.065 RESID 28 (Y): CB 41.164 41.164 40.217 0.947 RESID 28 (Y): H 7.708 7.708 7.554 0.154 RESID 29 (C): HA 4.521 4.521 4.577 -0.056 RESID 29 (C): CA 54.982 54.982 60.007 -5.024 RESID 29 (C): CB 43.058 43.058 28.803 14.255 RESID 29 (C): H 8.470 8.470 8.211 0.259 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.022 ----- 0.589 RESID 4 (Q): ----- -0.793 ----- 0.357 -0.387 -0.093 RESID 5 (C): ----- -0.195 ----- -4.668 14.415 -0.794 RESID 6 (Y): ----- 0.146 ----- -0.542 -0.079 -0.106 RESID 7 (R): ----- -0.328 ----- -0.321 -0.603 -0.179 RESID 8 (G): ----- ----- ----- 0.241 ----- -0.218 RESID 9 (R): ----- -0.077 ----- 0.380 0.056 0.253 RESID 10 (C): ----- 0.025 ----- -3.668 15.361 -0.048 RESID 11 (S): ----- -0.033 ----- -0.444 -0.186 -0.242 RESID 12 (G): ----- ----- ----- 1.244 ----- -0.154 RESID 13 (G): ----- ----- ----- -0.634 ----- 0.286 RESID 14 (L): ----- -0.005 ----- -1.150 -0.921 -0.541 RESID 15 (C): ----- -0.323 ----- -4.462 20.875 0.572 RESID 16 (C): ----- -0.003 ----- -2.207 14.894 -0.019 RESID 17 (S): ----- 0.494 ----- -0.587 1.549 1.201 RESID 18 (K): ----- -0.075 ----- -0.332 -0.843 0.082 RESID 19 (Y): ----- 0.279 ----- -1.024 -0.002 -0.152 RESID 20 (G): ----- ----- ----- 1.155 ----- 0.331 RESID 21 (Y): ----- -0.442 ----- 1.850 3.199 -0.008 RESID 22 (C): ----- -0.000 ----- -4.620 15.761 -0.154 RESID 23 (G): ----- ----- ----- -0.287 ----- -0.041 RESID 24 (S): ----- 0.367 ----- 0.420 1.228 0.006 RESID 25 (G): ----- ----- ----- 0.280 ----- -0.003 RESID 26 (P): ----- -0.163 ----- 0.357 -0.027 ----- RESID 27 (A): ----- -0.225 ----- 0.109 -0.592 0.167 RESID 28 (Y): ----- -0.617 ----- -8.065 0.947 0.154 RESID 29 (C): ----- -0.056 ----- -5.024 14.255 0.259 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.485 ppm Count: 35 Average Difference: 0.061 +/- 0.489 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: 2.563 ppm Count: 28 Average Difference: 1.173 +/- 2.321 ppm DATA CS_STAT_INFO CB RMS: 8.648 ppm Count: 21 Average Difference: -4.698 +/- 7.439 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 27 Average Difference: 0.034 +/- 0.550 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.197 4.197 4.471 -0.274 RESID 2 (A): CA 52.165 52.165 52.555 -0.390 RESID 2 (A): CB 19.023 19.023 19.869 -0.846 RESID 2 (A): H 8.200 8.200 8.925 -0.725 RESID 3 (G): CA 44.833 44.833 44.734 0.099 RESID 3 (G): H 8.540 8.540 7.980 0.560 RESID 4 (Q): HA 4.442 4.442 4.806 -0.364 RESID 4 (Q): CA 55.826 55.826 55.353 0.473 RESID 4 (Q): CB 30.318 30.318 30.272 0.046 RESID 4 (Q): H 8.298 8.298 8.482 -0.184 RESID 5 (C): HA 4.378 4.378 4.534 -0.156 RESID 5 (C): CA 54.848 54.848 59.039 -4.191 RESID 5 (C): CB 41.396 41.396 27.726 13.671 RESID 5 (C): H 7.699 7.699 8.412 -0.713 RESID 6 (Y): HA 4.713 4.713 4.586 0.127 RESID 6 (Y): CA 57.097 57.097 57.624 -0.527 RESID 6 (Y): CB 38.913 38.913 40.785 -1.871 RESID 6 (Y): H 8.716 8.716 8.580 0.136 RESID 7 (R): HA 3.641 3.641 3.875 -0.234 RESID 7 (R): CA 56.630 56.630 56.895 -0.265 RESID 7 (R): CB 27.555 27.555 28.978 -1.423 RESID 7 (R): H 9.072 9.072 8.990 0.082 RESID 8 (G): CA 45.227 45.227 45.075 0.152 RESID 8 (G): H 8.249 8.249 8.545 -0.296 RESID 9 (R): HA 4.713 4.713 4.702 0.011 RESID 9 (R): CA 54.864 54.864 54.949 -0.085 RESID 9 (R): CB 33.260 33.260 32.586 0.674 RESID 9 (R): H 7.816 7.816 7.709 0.107 RESID 10 (C): HA 4.986 4.986 4.836 0.150 RESID 10 (C): CA 54.466 54.466 58.672 -4.206 RESID 10 (C): CB 46.281 46.281 29.756 16.525 RESID 10 (C): H 8.618 8.618 8.809 -0.191 RESID 11 (S): HA 4.597 4.597 4.611 -0.014 RESID 11 (S): CA 57.879 57.879 57.632 0.247 RESID 11 (S): CB 64.063 64.063 63.951 0.112 RESID 11 (S): H 8.610 8.610 8.753 -0.143 RESID 12 (G): CA 46.644 46.644 45.512 1.132 RESID 12 (G): H 8.618 8.618 8.703 -0.085 RESID 13 (G): CA 44.986 44.986 45.605 -0.619 RESID 13 (G): H 8.620 8.620 8.316 0.304 RESID 14 (L): HA 4.283 4.283 4.285 -0.002 RESID 14 (L): CA 54.306 54.306 55.462 -1.156 RESID 14 (L): CB 42.029 42.029 42.928 -0.899 RESID 14 (L): H 7.063 7.063 7.565 -0.502 RESID 15 (C): HA 4.442 4.442 4.770 -0.328 RESID 15 (C): CA 54.052 54.052 58.460 -4.408 RESID 15 (C): CB 50.309 50.309 29.470 20.839 RESID 15 (C): H 9.046 9.046 8.486 0.560 RESID 16 (C): HA 4.800 4.800 4.783 0.017 RESID 16 (C): CA 55.835 55.835 58.078 -2.243 RESID 16 (C): CB 41.284 41.284 26.338 14.946 RESID 16 (C): H 8.685 8.685 8.701 -0.016 RESID 17 (S): HA 4.892 4.892 4.345 0.547 RESID 17 (S): CA 57.178 57.178 57.752 -0.574 RESID 17 (S): CB 66.501 66.501 64.882 1.619 RESID 17 (S): H 9.830 9.830 8.657 1.173 RESID 18 (K): HA 4.021 4.021 4.100 -0.079 RESID 18 (K): CA 57.853 57.853 57.967 -0.114 RESID 18 (K): CB 31.323 31.323 32.197 -0.874 RESID 18 (K): H 8.916 8.916 8.792 0.124 RESID 19 (Y): HA 4.627 4.627 4.629 -0.002 RESID 19 (Y): CA 56.866 56.866 57.668 -0.802 RESID 19 (Y): CB 38.390 38.390 38.740 -0.350 RESID 19 (Y): H 7.406 7.406 7.597 -0.191 RESID 20 (G): CA 46.476 46.476 45.473 1.003 RESID 20 (G): H 7.960 7.960 7.811 0.149 RESID 21 (Y): HA 5.067 5.067 5.514 -0.447 RESID 21 (Y): CA 57.097 57.097 56.336 0.761 RESID 21 (Y): CB 42.270 42.270 39.681 2.589 RESID 21 (Y): H 7.518 7.518 7.907 -0.389 RESID 22 (C): HA 5.564 5.564 5.511 0.053 RESID 22 (C): CA 54.074 54.074 58.608 -4.535 RESID 22 (C): CB 43.146 43.146 27.299 15.847 RESID 22 (C): H 8.725 8.725 8.792 -0.067 RESID 23 (G): CA 45.008 45.008 45.273 -0.265 RESID 23 (G): H 8.751 8.751 8.868 -0.117 RESID 24 (S): HA 5.091 5.091 4.730 0.361 RESID 24 (S): CA 56.600 56.600 56.149 0.451 RESID 24 (S): CB 65.722 65.722 64.721 1.001 RESID 24 (S): H 7.967 7.967 7.962 0.005 RESID 25 (G): CA 44.720 44.720 44.447 0.273 RESID 25 (G): H 8.271 8.271 8.226 0.045 RESID 26 (P): HA 4.290 4.290 4.449 -0.159 RESID 26 (P): CA 65.282 65.282 64.915 0.367 RESID 26 (P): CB 31.904 31.904 31.927 -0.023 RESID 27 (A): HA 4.108 4.108 4.316 -0.208 RESID 27 (A): CA 53.743 53.743 53.613 0.130 RESID 27 (A): CB 17.939 17.939 18.517 -0.578 RESID 27 (A): H 8.685 8.685 8.509 0.176 RESID 28 (Y): HA 4.119 4.119 4.726 -0.607 RESID 28 (Y): CA 51.764 51.764 59.810 -8.046 RESID 28 (Y): CB 41.164 41.164 40.201 0.963 RESID 28 (Y): H 7.708 7.708 7.547 0.161 RESID 29 (C): HA 4.521 4.521 4.574 -0.053 RESID 29 (C): CA 54.982 54.982 59.996 -5.014 RESID 29 (C): CB 43.058 43.058 28.799 14.259 RESID 29 (C): H 8.470 8.470 8.205 0.265 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.099 ----- 0.560 RESID 4 (Q): ----- -0.364 ----- 0.473 0.046 -0.184 RESID 5 (C): ----- -0.156 ----- -4.191 13.671 -0.713 RESID 6 (Y): ----- 0.127 ----- -0.527 -1.871 0.136 RESID 7 (R): ----- -0.234 ----- -0.265 -1.423 0.082 RESID 8 (G): ----- ----- ----- 0.152 ----- -0.296 RESID 9 (R): ----- 0.011 ----- -0.085 0.674 0.107 RESID 10 (C): ----- 0.150 ----- -4.206 16.525 -0.191 RESID 11 (S): ----- -0.014 ----- 0.247 0.112 -0.143 RESID 12 (G): ----- ----- ----- 1.132 ----- -0.085 RESID 13 (G): ----- ----- ----- -0.619 ----- 0.304 RESID 14 (L): ----- -0.002 ----- -1.156 -0.899 -0.502 RESID 15 (C): ----- -0.328 ----- -4.408 20.839 0.560 RESID 16 (C): ----- 0.017 ----- -2.243 14.946 -0.016 RESID 17 (S): ----- 0.547 ----- -0.574 1.619 1.173 RESID 18 (K): ----- -0.079 ----- -0.114 -0.874 0.124 RESID 19 (Y): ----- -0.002 ----- -0.802 -0.350 -0.191 RESID 20 (G): ----- ----- ----- 1.003 ----- 0.149 RESID 21 (Y): ----- -0.447 ----- 0.761 2.589 -0.389 RESID 22 (C): ----- 0.053 ----- -4.535 15.847 -0.067 RESID 23 (G): ----- ----- ----- -0.265 ----- -0.117 RESID 24 (S): ----- 0.361 ----- 0.451 1.001 0.005 RESID 25 (G): ----- ----- ----- 0.273 ----- 0.045 RESID 26 (P): ----- -0.159 ----- 0.367 -0.023 ----- RESID 27 (A): ----- -0.208 ----- 0.130 -0.578 0.176 RESID 28 (Y): ----- -0.607 ----- -8.046 0.963 0.161 RESID 29 (C): ----- -0.053 ----- -5.014 14.259 0.265 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 35 Average Difference: 0.044 +/- 0.458 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: 2.515 ppm Count: 28 Average Difference: 1.155 +/- 2.275 ppm DATA CS_STAT_INFO CB RMS: 8.707 ppm Count: 21 Average Difference: -4.582 +/- 7.587 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 27 Average Difference: -0.008 +/- 0.391 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.197 4.197 4.279 -0.082 RESID 2 (A): CA 52.165 52.165 52.576 -0.411 RESID 2 (A): CB 19.023 19.023 19.319 -0.296 RESID 2 (A): H 8.200 8.200 8.375 -0.175 RESID 3 (G): CA 44.833 44.833 44.425 0.408 RESID 3 (G): H 8.540 8.540 7.721 0.819 RESID 4 (Q): HA 4.442 4.442 5.321 -0.879 RESID 4 (Q): CA 55.826 55.826 55.586 0.241 RESID 4 (Q): CB 30.318 30.318 30.659 -0.341 RESID 4 (Q): H 8.298 8.298 8.629 -0.331 RESID 5 (C): HA 4.378 4.378 4.575 -0.197 RESID 5 (C): CA 54.848 54.848 59.045 -4.197 RESID 5 (C): CB 41.396 41.396 27.588 13.808 RESID 5 (C): H 7.699 7.699 8.469 -0.770 RESID 6 (Y): HA 4.713 4.713 4.603 0.110 RESID 6 (Y): CA 57.097 57.097 57.278 -0.181 RESID 6 (Y): CB 38.913 38.913 39.196 -0.283 RESID 6 (Y): H 8.716 8.716 8.474 0.242 RESID 7 (R): HA 3.641 3.641 3.861 -0.220 RESID 7 (R): CA 56.630 56.630 56.667 -0.037 RESID 7 (R): CB 27.555 27.555 28.619 -1.064 RESID 7 (R): H 9.072 9.072 9.076 -0.004 RESID 8 (G): CA 45.227 45.227 44.724 0.503 RESID 8 (G): H 8.249 8.249 8.537 -0.288 RESID 9 (R): HA 4.713 4.713 4.678 0.035 RESID 9 (R): CA 54.864 54.864 54.966 -0.102 RESID 9 (R): CB 33.260 33.260 31.730 1.530 RESID 9 (R): H 7.816 7.816 7.450 0.366 RESID 10 (C): HA 4.986 4.986 4.776 0.210 RESID 10 (C): CA 54.466 54.466 57.513 -3.047 RESID 10 (C): CB 46.281 46.281 29.763 16.518 RESID 10 (C): H 8.618 8.618 8.916 -0.298 RESID 11 (S): HA 4.597 4.597 4.442 0.155 RESID 11 (S): CA 57.879 57.879 58.967 -1.088 RESID 11 (S): CB 64.063 64.063 63.864 0.199 RESID 11 (S): H 8.610 8.610 8.685 -0.075 RESID 12 (G): CA 46.644 46.644 46.550 0.094 RESID 12 (G): H 8.618 8.618 8.921 -0.303 RESID 13 (G): CA 44.986 44.986 44.490 0.496 RESID 13 (G): H 8.620 8.620 8.430 0.190 RESID 14 (L): HA 4.283 4.283 4.405 -0.122 RESID 14 (L): CA 54.306 54.306 55.732 -1.426 RESID 14 (L): CB 42.029 42.029 43.205 -1.176 RESID 14 (L): H 7.063 7.063 7.901 -0.838 RESID 15 (C): HA 4.442 4.442 4.777 -0.335 RESID 15 (C): CA 54.052 54.052 58.417 -4.365 RESID 15 (C): CB 50.309 50.309 29.635 20.674 RESID 15 (C): H 9.046 9.046 8.477 0.569 RESID 16 (C): HA 4.800 4.800 4.842 -0.042 RESID 16 (C): CA 55.835 55.835 58.094 -2.259 RESID 16 (C): CB 41.284 41.284 26.498 14.786 RESID 16 (C): H 8.685 8.685 8.703 -0.018 RESID 17 (S): HA 4.892 4.892 4.378 0.514 RESID 17 (S): CA 57.178 57.178 57.805 -0.627 RESID 17 (S): CB 66.501 66.501 64.909 1.592 RESID 17 (S): H 9.830 9.830 8.703 1.127 RESID 18 (K): HA 4.021 4.021 4.120 -0.099 RESID 18 (K): CA 57.853 57.853 57.585 0.268 RESID 18 (K): CB 31.323 31.323 31.667 -0.344 RESID 18 (K): H 8.916 8.916 8.808 0.108 RESID 19 (Y): HA 4.627 4.627 4.379 0.248 RESID 19 (Y): CA 56.866 56.866 57.731 -0.865 RESID 19 (Y): CB 38.390 38.390 38.289 0.101 RESID 19 (Y): H 7.406 7.406 7.492 -0.086 RESID 20 (G): CA 46.476 46.476 45.344 1.132 RESID 20 (G): H 7.960 7.960 7.625 0.335 RESID 21 (Y): HA 5.067 5.067 5.419 -0.352 RESID 21 (Y): CA 57.097 57.097 55.366 1.731 RESID 21 (Y): CB 42.270 42.270 39.018 3.252 RESID 21 (Y): H 7.518 7.518 7.542 -0.024 RESID 22 (C): HA 5.564 5.564 5.479 0.085 RESID 22 (C): CA 54.074 54.074 58.576 -4.502 RESID 22 (C): CB 43.146 43.146 27.769 15.377 RESID 22 (C): H 8.725 8.725 9.152 -0.427 RESID 23 (G): CA 45.008 45.008 45.489 -0.481 RESID 23 (G): H 8.751 8.751 9.006 -0.255 RESID 24 (S): HA 5.091 5.091 4.679 0.412 RESID 24 (S): CA 56.600 56.600 56.569 0.031 RESID 24 (S): CB 65.722 65.722 64.345 1.377 RESID 24 (S): H 7.967 7.967 7.995 -0.028 RESID 25 (G): CA 44.720 44.720 44.461 0.260 RESID 25 (G): H 8.271 8.271 8.337 -0.066 RESID 26 (P): HA 4.290 4.290 4.452 -0.162 RESID 26 (P): CA 65.282 65.282 64.919 0.363 RESID 26 (P): CB 31.904 31.904 31.929 -0.025 RESID 27 (A): HA 4.108 4.108 4.324 -0.216 RESID 27 (A): CA 53.743 53.743 53.632 0.111 RESID 27 (A): CB 17.939 17.939 18.527 -0.588 RESID 27 (A): H 8.685 8.685 8.514 0.171 RESID 28 (Y): HA 4.119 4.119 4.724 -0.605 RESID 28 (Y): CA 51.764 51.764 59.973 -8.209 RESID 28 (Y): CB 41.164 41.164 40.231 0.933 RESID 28 (Y): H 7.708 7.708 7.551 0.157 RESID 29 (C): HA 4.521 4.521 4.573 -0.052 RESID 29 (C): CA 54.982 54.982 60.005 -5.024 RESID 29 (C): CB 43.058 43.058 28.797 14.261 RESID 29 (C): H 8.470 8.470 8.212 0.258 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.408 ----- 0.819 RESID 4 (Q): ----- -0.879 ----- 0.241 -0.341 -0.331 RESID 5 (C): ----- -0.197 ----- -4.197 13.808 -0.770 RESID 6 (Y): ----- 0.110 ----- -0.181 -0.283 0.242 RESID 7 (R): ----- -0.220 ----- -0.037 -1.064 -0.004 RESID 8 (G): ----- ----- ----- 0.503 ----- -0.288 RESID 9 (R): ----- 0.035 ----- -0.102 1.530 0.366 RESID 10 (C): ----- 0.210 ----- -3.047 16.518 -0.298 RESID 11 (S): ----- 0.155 ----- -1.088 0.199 -0.075 RESID 12 (G): ----- ----- ----- 0.094 ----- -0.303 RESID 13 (G): ----- ----- ----- 0.496 ----- 0.190 RESID 14 (L): ----- -0.122 ----- -1.426 -1.176 -0.838 RESID 15 (C): ----- -0.335 ----- -4.365 20.674 0.569 RESID 16 (C): ----- -0.042 ----- -2.259 14.786 -0.018 RESID 17 (S): ----- 0.514 ----- -0.627 1.592 1.127 RESID 18 (K): ----- -0.099 ----- 0.268 -0.344 0.108 RESID 19 (Y): ----- 0.248 ----- -0.865 0.101 -0.086 RESID 20 (G): ----- ----- ----- 1.132 ----- 0.335 RESID 21 (Y): ----- -0.352 ----- 1.731 3.252 -0.024 RESID 22 (C): ----- 0.085 ----- -4.502 15.377 -0.427 RESID 23 (G): ----- ----- ----- -0.481 ----- -0.255 RESID 24 (S): ----- 0.412 ----- 0.031 1.377 -0.028 RESID 25 (G): ----- ----- ----- 0.260 ----- -0.066 RESID 26 (P): ----- -0.162 ----- 0.363 -0.025 ----- RESID 27 (A): ----- -0.216 ----- 0.111 -0.588 0.171 RESID 28 (Y): ----- -0.605 ----- -8.209 0.933 0.157 RESID 29 (C): ----- -0.052 ----- -5.024 14.261 0.258 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.472 ppm Count: 35 Average Difference: 0.064 +/- 0.474 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: 2.493 ppm Count: 28 Average Difference: 1.114 +/- 2.271 ppm DATA CS_STAT_INFO CB RMS: 8.649 ppm Count: 21 Average Difference: -4.776 +/- 7.389 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 27 Average Difference: -0.013 +/- 0.425 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.197 4.197 5.161 -0.964 RESID 2 (A): CA 52.165 52.165 52.915 -0.750 RESID 2 (A): CB 19.023 19.023 19.219 -0.196 RESID 2 (A): H 8.200 8.200 10.800 -2.600 RESID 3 (G): CA 44.833 44.833 44.618 0.215 RESID 3 (G): H 8.540 8.540 8.170 0.370 RESID 4 (Q): HA 4.442 4.442 5.299 -0.857 RESID 4 (Q): CA 55.826 55.826 55.673 0.153 RESID 4 (Q): CB 30.318 30.318 30.276 0.043 RESID 4 (Q): H 8.298 8.298 8.579 -0.281 RESID 5 (C): HA 4.378 4.378 4.478 -0.100 RESID 5 (C): CA 54.848 54.848 59.567 -4.719 RESID 5 (C): CB 41.396 41.396 26.717 14.679 RESID 5 (C): H 7.699 7.699 8.487 -0.788 RESID 6 (Y): HA 4.713 4.713 4.735 -0.022 RESID 6 (Y): CA 57.097 57.097 55.522 1.575 RESID 6 (Y): CB 38.913 38.913 39.244 -0.331 RESID 6 (Y): H 8.716 8.716 8.395 0.321 RESID 7 (R): HA 3.641 3.641 3.959 -0.318 RESID 7 (R): CA 56.630 56.630 56.983 -0.353 RESID 7 (R): CB 27.555 27.555 28.807 -1.252 RESID 7 (R): H 9.072 9.072 9.463 -0.391 RESID 8 (G): CA 45.227 45.227 45.155 0.072 RESID 8 (G): H 8.249 8.249 8.421 -0.172 RESID 9 (R): HA 4.713 4.713 4.439 0.274 RESID 9 (R): CA 54.864 54.864 54.797 0.067 RESID 9 (R): CB 33.260 33.260 33.267 -0.007 RESID 9 (R): H 7.816 7.816 7.598 0.218 RESID 10 (C): HA 4.986 4.986 4.680 0.306 RESID 10 (C): CA 54.466 54.466 58.016 -3.550 RESID 10 (C): CB 46.281 46.281 29.224 17.057 RESID 10 (C): H 8.618 8.618 8.549 0.069 RESID 11 (S): HA 4.597 4.597 4.619 -0.022 RESID 11 (S): CA 57.879 57.879 59.345 -1.466 RESID 11 (S): CB 64.063 64.063 64.290 -0.227 RESID 11 (S): H 8.610 8.610 8.921 -0.311 RESID 12 (G): CA 46.644 46.644 45.747 0.897 RESID 12 (G): H 8.618 8.618 8.735 -0.117 RESID 13 (G): CA 44.986 44.986 45.632 -0.646 RESID 13 (G): H 8.620 8.620 8.270 0.350 RESID 14 (L): HA 4.283 4.283 4.343 -0.060 RESID 14 (L): CA 54.306 54.306 55.062 -0.756 RESID 14 (L): CB 42.029 42.029 43.406 -1.377 RESID 14 (L): H 7.063 7.063 7.701 -0.638 RESID 15 (C): HA 4.442 4.442 4.723 -0.281 RESID 15 (C): CA 54.052 54.052 58.500 -4.448 RESID 15 (C): CB 50.309 50.309 30.310 19.999 RESID 15 (C): H 9.046 9.046 8.576 0.470 RESID 16 (C): HA 4.800 4.800 4.792 0.008 RESID 16 (C): CA 55.835 55.835 58.002 -2.167 RESID 16 (C): CB 41.284 41.284 26.403 14.881 RESID 16 (C): H 8.685 8.685 8.663 0.022 RESID 17 (S): HA 4.892 4.892 4.384 0.508 RESID 17 (S): CA 57.178 57.178 57.733 -0.555 RESID 17 (S): CB 66.501 66.501 64.939 1.562 RESID 17 (S): H 9.830 9.830 8.620 1.210 RESID 18 (K): HA 4.021 4.021 4.104 -0.083 RESID 18 (K): CA 57.853 57.853 58.188 -0.335 RESID 18 (K): CB 31.323 31.323 32.172 -0.849 RESID 18 (K): H 8.916 8.916 8.846 0.070 RESID 19 (Y): HA 4.627 4.627 4.319 0.308 RESID 19 (Y): CA 56.866 56.866 57.744 -0.878 RESID 19 (Y): CB 38.390 38.390 38.236 0.154 RESID 19 (Y): H 7.406 7.406 7.458 -0.052 RESID 20 (G): CA 46.476 46.476 45.197 1.279 RESID 20 (G): H 7.960 7.960 7.526 0.434 RESID 21 (Y): HA 5.067 5.067 5.522 -0.455 RESID 21 (Y): CA 57.097 57.097 55.157 1.940 RESID 21 (Y): CB 42.270 42.270 39.027 3.243 RESID 21 (Y): H 7.518 7.518 7.520 -0.002 RESID 22 (C): HA 5.564 5.564 5.545 0.019 RESID 22 (C): CA 54.074 54.074 58.672 -4.598 RESID 22 (C): CB 43.146 43.146 27.327 15.819 RESID 22 (C): H 8.725 8.725 8.935 -0.210 RESID 23 (G): CA 45.008 45.008 45.210 -0.202 RESID 23 (G): H 8.751 8.751 8.824 -0.073 RESID 24 (S): HA 5.091 5.091 4.673 0.418 RESID 24 (S): CA 56.600 56.600 56.499 0.101 RESID 24 (S): CB 65.722 65.722 64.280 1.442 RESID 24 (S): H 7.967 7.967 7.987 -0.020 RESID 25 (G): CA 44.720 44.720 44.448 0.272 RESID 25 (G): H 8.271 8.271 8.331 -0.060 RESID 26 (P): HA 4.290 4.290 4.450 -0.160 RESID 26 (P): CA 65.282 65.282 64.898 0.383 RESID 26 (P): CB 31.904 31.904 31.923 -0.019 RESID 27 (A): HA 4.108 4.108 4.329 -0.221 RESID 27 (A): CA 53.743 53.743 53.621 0.122 RESID 27 (A): CB 17.939 17.939 18.521 -0.582 RESID 27 (A): H 8.685 8.685 8.493 0.192 RESID 28 (Y): HA 4.119 4.119 4.727 -0.608 RESID 28 (Y): CA 51.764 51.764 59.821 -8.057 RESID 28 (Y): CB 41.164 41.164 40.218 0.946 RESID 28 (Y): H 7.708 7.708 7.548 0.160 RESID 29 (C): HA 4.521 4.521 4.596 -0.075 RESID 29 (C): CA 54.982 54.982 59.636 -4.654 RESID 29 (C): CB 43.058 43.058 28.711 14.347 RESID 29 (C): H 8.470 8.470 8.243 0.227 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.215 ----- 0.370 RESID 4 (Q): ----- -0.857 ----- 0.153 0.043 -0.281 RESID 5 (C): ----- -0.100 ----- -4.719 14.679 -0.788 RESID 6 (Y): ----- -0.022 ----- 1.575 -0.331 0.321 RESID 7 (R): ----- -0.318 ----- -0.353 -1.252 -0.391 RESID 8 (G): ----- ----- ----- 0.072 ----- -0.172 RESID 9 (R): ----- 0.274 ----- 0.067 -0.007 0.218 RESID 10 (C): ----- 0.306 ----- -3.550 17.057 0.069 RESID 11 (S): ----- -0.022 ----- -1.466 -0.227 -0.311 RESID 12 (G): ----- ----- ----- 0.897 ----- -0.117 RESID 13 (G): ----- ----- ----- -0.646 ----- 0.350 RESID 14 (L): ----- -0.060 ----- -0.756 -1.377 -0.638 RESID 15 (C): ----- -0.281 ----- -4.448 19.999 0.470 RESID 16 (C): ----- 0.008 ----- -2.167 14.881 0.022 RESID 17 (S): ----- 0.508 ----- -0.555 1.562 1.210 RESID 18 (K): ----- -0.083 ----- -0.335 -0.849 0.070 RESID 19 (Y): ----- 0.308 ----- -0.878 0.154 -0.052 RESID 20 (G): ----- ----- ----- 1.279 ----- 0.434 RESID 21 (Y): ----- -0.455 ----- 1.940 3.243 -0.002 RESID 22 (C): ----- 0.019 ----- -4.598 15.819 -0.210 RESID 23 (G): ----- ----- ----- -0.202 ----- -0.073 RESID 24 (S): ----- 0.418 ----- 0.101 1.442 -0.020 RESID 25 (G): ----- ----- ----- 0.272 ----- -0.060 RESID 26 (P): ----- -0.160 ----- 0.383 -0.019 ----- RESID 27 (A): ----- -0.221 ----- 0.122 -0.582 0.192 RESID 28 (Y): ----- -0.608 ----- -8.057 0.946 0.160 RESID 29 (C): ----- -0.075 ----- -4.654 14.347 0.227 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: 35 Average Difference: 0.050 +/- 0.509 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: 2.543 ppm Count: 28 Average Difference: 1.109 +/- 2.331 ppm DATA CS_STAT_INFO CB RMS: 8.741 ppm Count: 21 Average Difference: -4.730 +/- 7.532 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 27 Average Difference: 0.059 +/- 0.636 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.197 4.197 4.538 -0.341 RESID 2 (A): CA 52.165 52.165 52.248 -0.083 RESID 2 (A): CB 19.023 19.023 20.057 -1.034 RESID 2 (A): H 8.200 8.200 8.482 -0.282 RESID 3 (G): CA 44.833 44.833 44.720 0.113 RESID 3 (G): H 8.540 8.540 8.022 0.518 RESID 4 (Q): HA 4.442 4.442 4.831 -0.389 RESID 4 (Q): CA 55.826 55.826 55.434 0.392 RESID 4 (Q): CB 30.318 30.318 30.241 0.077 RESID 4 (Q): H 8.298 8.298 8.477 -0.179 RESID 5 (C): HA 4.378 4.378 4.638 -0.260 RESID 5 (C): CA 54.848 54.848 59.062 -4.213 RESID 5 (C): CB 41.396 41.396 27.673 13.723 RESID 5 (C): H 7.699 7.699 8.420 -0.721 RESID 6 (Y): HA 4.713 4.713 4.576 0.137 RESID 6 (Y): CA 57.097 57.097 57.362 -0.265 RESID 6 (Y): CB 38.913 38.913 39.575 -0.662 RESID 6 (Y): H 8.716 8.716 8.874 -0.158 RESID 7 (R): HA 3.641 3.641 3.841 -0.200 RESID 7 (R): CA 56.630 56.630 56.744 -0.114 RESID 7 (R): CB 27.555 27.555 28.652 -1.097 RESID 7 (R): H 9.072 9.072 9.099 -0.027 RESID 8 (G): CA 45.227 45.227 44.816 0.411 RESID 8 (G): H 8.249 8.249 8.483 -0.234 RESID 9 (R): HA 4.713 4.713 4.727 -0.014 RESID 9 (R): CA 54.864 54.864 55.318 -0.454 RESID 9 (R): CB 33.260 33.260 33.372 -0.112 RESID 9 (R): H 7.816 7.816 7.565 0.251 RESID 10 (C): HA 4.986 4.986 4.900 0.086 RESID 10 (C): CA 54.466 54.466 57.733 -3.267 RESID 10 (C): CB 46.281 46.281 31.627 14.654 RESID 10 (C): H 8.618 8.618 8.714 -0.096 RESID 11 (S): HA 4.597 4.597 4.539 0.058 RESID 11 (S): CA 57.879 57.879 57.882 -0.003 RESID 11 (S): CB 64.063 64.063 64.001 0.062 RESID 11 (S): H 8.610 8.610 8.745 -0.135 RESID 12 (G): CA 46.644 46.644 45.492 1.152 RESID 12 (G): H 8.618 8.618 8.801 -0.183 RESID 13 (G): CA 44.986 44.986 45.645 -0.659 RESID 13 (G): H 8.620 8.620 8.252 0.368 RESID 14 (L): HA 4.283 4.283 4.282 0.001 RESID 14 (L): CA 54.306 54.306 55.469 -1.163 RESID 14 (L): CB 42.029 42.029 42.949 -0.920 RESID 14 (L): H 7.063 7.063 7.589 -0.526 RESID 15 (C): HA 4.442 4.442 4.722 -0.280 RESID 15 (C): CA 54.052 54.052 58.766 -4.714 RESID 15 (C): CB 50.309 50.309 29.920 20.389 RESID 15 (C): H 9.046 9.046 8.509 0.537 RESID 16 (C): HA 4.800 4.800 4.784 0.016 RESID 16 (C): CA 55.835 55.835 58.117 -2.282 RESID 16 (C): CB 41.284 41.284 26.326 14.958 RESID 16 (C): H 8.685 8.685 8.701 -0.016 RESID 17 (S): HA 4.892 4.892 4.371 0.521 RESID 17 (S): CA 57.178 57.178 57.823 -0.645 RESID 17 (S): CB 66.501 66.501 64.913 1.587 RESID 17 (S): H 9.830 9.830 8.675 1.155 RESID 18 (K): HA 4.021 4.021 4.162 -0.141 RESID 18 (K): CA 57.853 57.853 58.062 -0.209 RESID 18 (K): CB 31.323 31.323 32.264 -0.941 RESID 18 (K): H 8.916 8.916 8.911 0.005 RESID 19 (Y): HA 4.627 4.627 4.624 0.003 RESID 19 (Y): CA 56.866 56.866 58.308 -1.442 RESID 19 (Y): CB 38.390 38.390 38.949 -0.559 RESID 19 (Y): H 7.406 7.406 7.734 -0.328 RESID 20 (G): CA 46.476 46.476 45.444 1.032 RESID 20 (G): H 7.960 7.960 7.822 0.138 RESID 21 (Y): HA 5.067 5.067 5.511 -0.444 RESID 21 (Y): CA 57.097 57.097 56.332 0.765 RESID 21 (Y): CB 42.270 42.270 39.666 2.604 RESID 21 (Y): H 7.518 7.518 7.909 -0.391 RESID 22 (C): HA 5.564 5.564 5.446 0.118 RESID 22 (C): CA 54.074 54.074 58.539 -4.465 RESID 22 (C): CB 43.146 43.146 27.614 15.532 RESID 22 (C): H 8.725 8.725 8.978 -0.253 RESID 23 (G): CA 45.008 45.008 45.590 -0.582 RESID 23 (G): H 8.751 8.751 8.991 -0.240 RESID 24 (S): HA 5.091 5.091 4.725 0.366 RESID 24 (S): CA 56.600 56.600 56.166 0.434 RESID 24 (S): CB 65.722 65.722 64.648 1.074 RESID 24 (S): H 7.967 7.967 7.950 0.017 RESID 25 (G): CA 44.720 44.720 44.442 0.278 RESID 25 (G): H 8.271 8.271 8.234 0.037 RESID 26 (P): HA 4.290 4.290 4.453 -0.163 RESID 26 (P): CA 65.282 65.282 64.917 0.365 RESID 26 (P): CB 31.904 31.904 31.932 -0.028 RESID 27 (A): HA 4.108 4.108 4.331 -0.223 RESID 27 (A): CA 53.743 53.743 53.630 0.112 RESID 27 (A): CB 17.939 17.939 18.527 -0.588 RESID 27 (A): H 8.685 8.685 8.507 0.178 RESID 28 (Y): HA 4.119 4.119 4.735 -0.616 RESID 28 (Y): CA 51.764 51.764 60.001 -8.237 RESID 28 (Y): CB 41.164 41.164 40.206 0.958 RESID 28 (Y): H 7.708 7.708 7.553 0.155 RESID 29 (C): HA 4.521 4.521 4.577 -0.056 RESID 29 (C): CA 54.982 54.982 60.020 -5.037 RESID 29 (C): CB 43.058 43.058 28.800 14.258 RESID 29 (C): H 8.470 8.470 8.212 0.258 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.113 ----- 0.518 RESID 4 (Q): ----- -0.389 ----- 0.392 0.077 -0.179 RESID 5 (C): ----- -0.260 ----- -4.213 13.723 -0.721 RESID 6 (Y): ----- 0.137 ----- -0.265 -0.662 -0.158 RESID 7 (R): ----- -0.200 ----- -0.114 -1.097 -0.027 RESID 8 (G): ----- ----- ----- 0.411 ----- -0.234 RESID 9 (R): ----- -0.014 ----- -0.454 -0.112 0.251 RESID 10 (C): ----- 0.086 ----- -3.267 14.654 -0.096 RESID 11 (S): ----- 0.058 ----- -0.003 0.062 -0.135 RESID 12 (G): ----- ----- ----- 1.152 ----- -0.183 RESID 13 (G): ----- ----- ----- -0.659 ----- 0.368 RESID 14 (L): ----- 0.001 ----- -1.163 -0.920 -0.526 RESID 15 (C): ----- -0.280 ----- -4.714 20.389 0.537 RESID 16 (C): ----- 0.016 ----- -2.282 14.958 -0.016 RESID 17 (S): ----- 0.521 ----- -0.645 1.587 1.155 RESID 18 (K): ----- -0.141 ----- -0.209 -0.941 0.005 RESID 19 (Y): ----- 0.003 ----- -1.442 -0.559 -0.328 RESID 20 (G): ----- ----- ----- 1.032 ----- 0.138 RESID 21 (Y): ----- -0.444 ----- 0.765 2.604 -0.391 RESID 22 (C): ----- 0.118 ----- -4.465 15.532 -0.253 RESID 23 (G): ----- ----- ----- -0.582 ----- -0.240 RESID 24 (S): ----- 0.366 ----- 0.434 1.074 0.017 RESID 25 (G): ----- ----- ----- 0.278 ----- 0.037 RESID 26 (P): ----- -0.163 ----- 0.365 -0.028 ----- RESID 27 (A): ----- -0.223 ----- 0.112 -0.588 0.178 RESID 28 (Y): ----- -0.616 ----- -8.237 0.958 0.155 RESID 29 (C): ----- -0.056 ----- -5.037 14.258 0.258 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 35 Average Difference: 0.036 +/- 0.453 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: 2.519 ppm Count: 28 Average Difference: 1.171 +/- 2.272 ppm DATA CS_STAT_INFO CB RMS: 8.462 ppm Count: 21 Average Difference: -4.473 +/- 7.360 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 27 Average Difference: 0.006 +/- 0.375 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.197 4.197 4.949 -0.752 RESID 2 (A): CA 52.165 52.165 53.486 -1.321 RESID 2 (A): CB 19.023 19.023 20.044 -1.020 RESID 2 (A): H 8.200 8.200 10.417 -2.217 RESID 3 (G): CA 44.833 44.833 44.782 0.051 RESID 3 (G): H 8.540 8.540 8.146 0.394 RESID 4 (Q): HA 4.442 4.442 4.765 -0.323 RESID 4 (Q): CA 55.826 55.826 55.158 0.668 RESID 4 (Q): CB 30.318 30.318 30.522 -0.204 RESID 4 (Q): H 8.298 8.298 8.257 0.041 RESID 5 (C): HA 4.378 4.378 4.224 0.154 RESID 5 (C): CA 54.848 54.848 58.703 -3.854 RESID 5 (C): CB 41.396 41.396 27.743 13.653 RESID 5 (C): H 7.699 7.699 8.188 -0.489 RESID 6 (Y): HA 4.713 4.713 4.618 0.095 RESID 6 (Y): CA 57.097 57.097 56.627 0.470 RESID 6 (Y): CB 38.913 38.913 38.608 0.305 RESID 6 (Y): H 8.716 8.716 8.326 0.390 RESID 7 (R): HA 3.641 3.641 3.985 -0.344 RESID 7 (R): CA 56.630 56.630 56.880 -0.251 RESID 7 (R): CB 27.555 27.555 28.265 -0.710 RESID 7 (R): H 9.072 9.072 9.251 -0.179 RESID 8 (G): CA 45.227 45.227 44.758 0.470 RESID 8 (G): H 8.249 8.249 8.560 -0.311 RESID 9 (R): HA 4.713 4.713 4.766 -0.053 RESID 9 (R): CA 54.864 54.864 54.360 0.504 RESID 9 (R): CB 33.260 33.260 30.204 3.055 RESID 9 (R): H 7.816 7.816 7.450 0.366 RESID 10 (C): HA 4.986 4.986 4.623 0.363 RESID 10 (C): CA 54.466 54.466 58.193 -3.727 RESID 10 (C): CB 46.281 46.281 29.543 16.738 RESID 10 (C): H 8.618 8.618 8.740 -0.122 RESID 11 (S): HA 4.597 4.597 4.500 0.097 RESID 11 (S): CA 57.879 57.879 59.158 -1.279 RESID 11 (S): CB 64.063 64.063 63.615 0.448 RESID 11 (S): H 8.610 8.610 8.564 0.046 RESID 12 (G): CA 46.644 46.644 46.558 0.086 RESID 12 (G): H 8.618 8.618 8.810 -0.192 RESID 13 (G): CA 44.986 44.986 44.387 0.599 RESID 13 (G): H 8.620 8.620 8.277 0.343 RESID 14 (L): HA 4.283 4.283 4.381 -0.098 RESID 14 (L): CA 54.306 54.306 55.142 -0.836 RESID 14 (L): CB 42.029 42.029 43.434 -1.405 RESID 14 (L): H 7.063 7.063 7.892 -0.829 RESID 15 (C): HA 4.442 4.442 4.767 -0.325 RESID 15 (C): CA 54.052 54.052 58.393 -4.341 RESID 15 (C): CB 50.309 50.309 29.612 20.697 RESID 15 (C): H 9.046 9.046 8.469 0.577 RESID 16 (C): HA 4.800 4.800 4.798 0.002 RESID 16 (C): CA 55.835 55.835 58.108 -2.273 RESID 16 (C): CB 41.284 41.284 26.451 14.833 RESID 16 (C): H 8.685 8.685 8.687 -0.002 RESID 17 (S): HA 4.892 4.892 4.365 0.527 RESID 17 (S): CA 57.178 57.178 57.792 -0.614 RESID 17 (S): CB 66.501 66.501 64.907 1.594 RESID 17 (S): H 9.830 9.830 8.665 1.165 RESID 18 (K): HA 4.021 4.021 4.141 -0.120 RESID 18 (K): CA 57.853 57.853 58.029 -0.176 RESID 18 (K): CB 31.323 31.323 32.227 -0.904 RESID 18 (K): H 8.916 8.916 8.885 0.031 RESID 19 (Y): HA 4.627 4.627 4.602 0.025 RESID 19 (Y): CA 56.866 56.866 58.320 -1.454 RESID 19 (Y): CB 38.390 38.390 38.968 -0.578 RESID 19 (Y): H 7.406 7.406 7.698 -0.292 RESID 20 (G): CA 46.476 46.476 45.408 1.068 RESID 20 (G): H 7.960 7.960 7.794 0.166 RESID 21 (Y): HA 5.067 5.067 5.379 -0.312 RESID 21 (Y): CA 57.097 57.097 56.375 0.722 RESID 21 (Y): CB 42.270 42.270 39.545 2.725 RESID 21 (Y): H 7.518 7.518 7.880 -0.362 RESID 22 (C): HA 5.564 5.564 5.408 0.156 RESID 22 (C): CA 54.074 54.074 58.521 -4.447 RESID 22 (C): CB 43.146 43.146 27.632 15.514 RESID 22 (C): H 8.725 8.725 9.016 -0.291 RESID 23 (G): CA 45.008 45.008 45.565 -0.557 RESID 23 (G): H 8.751 8.751 8.966 -0.215 RESID 24 (S): HA 5.091 5.091 4.719 0.372 RESID 24 (S): CA 56.600 56.600 56.158 0.442 RESID 24 (S): CB 65.722 65.722 64.663 1.059 RESID 24 (S): H 7.967 7.967 7.940 0.027 RESID 25 (G): CA 44.720 44.720 44.444 0.276 RESID 25 (G): H 8.271 8.271 8.233 0.038 RESID 26 (P): HA 4.290 4.290 4.450 -0.160 RESID 26 (P): CA 65.282 65.282 64.891 0.391 RESID 26 (P): CB 31.904 31.904 31.919 -0.015 RESID 27 (A): HA 4.108 4.108 4.325 -0.217 RESID 27 (A): CA 53.743 53.743 53.638 0.105 RESID 27 (A): CB 17.939 17.939 18.514 -0.575 RESID 27 (A): H 8.685 8.685 8.488 0.197 RESID 28 (Y): HA 4.119 4.119 4.728 -0.609 RESID 28 (Y): CA 51.764 51.764 59.979 -8.215 RESID 28 (Y): CB 41.164 41.164 40.226 0.938 RESID 28 (Y): H 7.708 7.708 7.548 0.160 RESID 29 (C): HA 4.521 4.521 4.605 -0.084 RESID 29 (C): CA 54.982 54.982 59.647 -4.665 RESID 29 (C): CB 43.058 43.058 28.691 14.367 RESID 29 (C): H 8.470 8.470 8.256 0.214 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.051 ----- 0.394 RESID 4 (Q): ----- -0.323 ----- 0.668 -0.204 0.041 RESID 5 (C): ----- 0.154 ----- -3.854 13.653 -0.489 RESID 6 (Y): ----- 0.095 ----- 0.470 0.305 0.390 RESID 7 (R): ----- -0.344 ----- -0.251 -0.710 -0.179 RESID 8 (G): ----- ----- ----- 0.470 ----- -0.311 RESID 9 (R): ----- -0.053 ----- 0.504 3.055 0.366 RESID 10 (C): ----- 0.363 ----- -3.727 16.738 -0.122 RESID 11 (S): ----- 0.097 ----- -1.279 0.448 0.046 RESID 12 (G): ----- ----- ----- 0.086 ----- -0.192 RESID 13 (G): ----- ----- ----- 0.599 ----- 0.343 RESID 14 (L): ----- -0.098 ----- -0.836 -1.405 -0.829 RESID 15 (C): ----- -0.325 ----- -4.341 20.697 0.577 RESID 16 (C): ----- 0.002 ----- -2.273 14.833 -0.002 RESID 17 (S): ----- 0.527 ----- -0.614 1.594 1.165 RESID 18 (K): ----- -0.120 ----- -0.176 -0.904 0.031 RESID 19 (Y): ----- 0.025 ----- -1.454 -0.578 -0.292 RESID 20 (G): ----- ----- ----- 1.068 ----- 0.166 RESID 21 (Y): ----- -0.312 ----- 0.722 2.725 -0.362 RESID 22 (C): ----- 0.156 ----- -4.447 15.514 -0.291 RESID 23 (G): ----- ----- ----- -0.557 ----- -0.215 RESID 24 (S): ----- 0.372 ----- 0.442 1.059 0.027 RESID 25 (G): ----- ----- ----- 0.276 ----- 0.038 RESID 26 (P): ----- -0.160 ----- 0.391 -0.015 ----- RESID 27 (A): ----- -0.217 ----- 0.105 -0.575 0.197 RESID 28 (Y): ----- -0.609 ----- -8.215 0.938 0.160 RESID 29 (C): ----- -0.084 ----- -4.665 14.367 0.214 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 35 Average Difference: 0.064 +/- 0.467 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: 2.481 ppm Count: 28 Average Difference: 1.149 +/- 2.240 ppm DATA CS_STAT_INFO CB RMS: 8.698 ppm Count: 21 Average Difference: -4.786 +/- 7.442 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 27 Average Difference: 0.050 +/- 0.578 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.197 4.197 4.464 -0.267 RESID 2 (A): CA 52.165 52.165 53.010 -0.845 RESID 2 (A): CB 19.023 19.023 19.472 -0.449 RESID 2 (A): H 8.200 8.200 8.561 -0.361 RESID 3 (G): CA 44.833 44.833 44.961 -0.128 RESID 3 (G): H 8.540 8.540 8.123 0.417 RESID 4 (Q): HA 4.442 4.442 4.592 -0.150 RESID 4 (Q): CA 55.826 55.826 55.614 0.212 RESID 4 (Q): CB 30.318 30.318 30.898 -0.580 RESID 4 (Q): H 8.298 8.298 8.419 -0.121 RESID 5 (C): HA 4.378 4.378 4.658 -0.280 RESID 5 (C): CA 54.848 54.848 58.629 -3.781 RESID 5 (C): CB 41.396 41.396 27.954 13.442 RESID 5 (C): H 7.699 7.699 8.314 -0.615 RESID 6 (Y): HA 4.713 4.713 4.624 0.089 RESID 6 (Y): CA 57.097 57.097 57.230 -0.133 RESID 6 (Y): CB 38.913 38.913 39.799 -0.886 RESID 6 (Y): H 8.716 8.716 8.526 0.190 RESID 7 (R): HA 3.641 3.641 3.771 -0.130 RESID 7 (R): CA 56.630 56.630 56.797 -0.167 RESID 7 (R): CB 27.555 27.555 28.144 -0.589 RESID 7 (R): H 9.072 9.072 8.974 0.098 RESID 8 (G): CA 45.227 45.227 44.960 0.267 RESID 8 (G): H 8.249 8.249 8.463 -0.214 RESID 9 (R): HA 4.713 4.713 4.643 0.070 RESID 9 (R): CA 54.864 54.864 55.521 -0.657 RESID 9 (R): CB 33.260 33.260 33.081 0.179 RESID 9 (R): H 7.816 7.816 7.549 0.267 RESID 10 (C): HA 4.986 4.986 4.834 0.152 RESID 10 (C): CA 54.466 54.466 58.837 -4.371 RESID 10 (C): CB 46.281 46.281 29.184 17.097 RESID 10 (C): H 8.618 8.618 8.983 -0.365 RESID 11 (S): HA 4.597 4.597 4.532 0.065 RESID 11 (S): CA 57.879 57.879 57.971 -0.092 RESID 11 (S): CB 64.063 64.063 64.110 -0.047 RESID 11 (S): H 8.610 8.610 8.715 -0.105 RESID 12 (G): CA 46.644 46.644 45.608 1.036 RESID 12 (G): H 8.618 8.618 8.653 -0.035 RESID 13 (G): CA 44.986 44.986 45.506 -0.520 RESID 13 (G): H 8.620 8.620 8.294 0.326 RESID 14 (L): HA 4.283 4.283 4.276 0.007 RESID 14 (L): CA 54.306 54.306 55.515 -1.209 RESID 14 (L): CB 42.029 42.029 42.976 -0.947 RESID 14 (L): H 7.063 7.063 7.562 -0.499 RESID 15 (C): HA 4.442 4.442 4.771 -0.329 RESID 15 (C): CA 54.052 54.052 58.468 -4.417 RESID 15 (C): CB 50.309 50.309 29.396 20.913 RESID 15 (C): H 9.046 9.046 8.487 0.559 RESID 16 (C): HA 4.800 4.800 4.749 0.051 RESID 16 (C): CA 55.835 55.835 58.056 -2.221 RESID 16 (C): CB 41.284 41.284 26.236 15.048 RESID 16 (C): H 8.685 8.685 8.708 -0.023 RESID 17 (S): HA 4.892 4.892 4.413 0.479 RESID 17 (S): CA 57.178 57.178 57.883 -0.705 RESID 17 (S): CB 66.501 66.501 64.973 1.528 RESID 17 (S): H 9.830 9.830 8.646 1.184 RESID 18 (K): HA 4.021 4.021 4.134 -0.113 RESID 18 (K): CA 57.853 57.853 58.370 -0.517 RESID 18 (K): CB 31.323 31.323 32.064 -0.741 RESID 18 (K): H 8.916 8.916 8.835 0.081 RESID 19 (Y): HA 4.627 4.627 4.580 0.047 RESID 19 (Y): CA 56.866 56.866 58.005 -1.139 RESID 19 (Y): CB 38.390 38.390 38.642 -0.253 RESID 19 (Y): H 7.406 7.406 7.557 -0.151 RESID 20 (G): CA 46.476 46.476 45.391 1.085 RESID 20 (G): H 7.960 7.960 7.752 0.208 RESID 21 (Y): HA 5.067 5.067 4.926 0.141 RESID 21 (Y): CA 57.097 57.097 56.744 0.353 RESID 21 (Y): CB 42.270 42.270 39.733 2.538 RESID 21 (Y): H 7.518 7.518 7.914 -0.396 RESID 22 (C): HA 5.564 5.564 5.563 0.001 RESID 22 (C): CA 54.074 54.074 58.661 -4.587 RESID 22 (C): CB 43.146 43.146 27.276 15.870 RESID 22 (C): H 8.725 8.725 8.692 0.033 RESID 23 (G): CA 45.008 45.008 45.394 -0.386 RESID 23 (G): H 8.751 8.751 8.872 -0.121 RESID 24 (S): HA 5.091 5.091 4.707 0.384 RESID 24 (S): CA 56.600 56.600 56.310 0.290 RESID 24 (S): CB 65.722 65.722 64.283 1.439 RESID 24 (S): H 7.967 7.967 8.002 -0.035 RESID 25 (G): CA 44.720 44.720 44.448 0.272 RESID 25 (G): H 8.271 8.271 8.335 -0.064 RESID 26 (P): HA 4.290 4.290 4.454 -0.164 RESID 26 (P): CA 65.282 65.282 64.906 0.376 RESID 26 (P): CB 31.904 31.904 31.930 -0.026 RESID 27 (A): HA 4.108 4.108 4.331 -0.223 RESID 27 (A): CA 53.743 53.743 53.609 0.134 RESID 27 (A): CB 17.939 17.939 18.525 -0.586 RESID 27 (A): H 8.685 8.685 8.494 0.191 RESID 28 (Y): HA 4.119 4.119 4.741 -0.622 RESID 28 (Y): CA 51.764 51.764 59.809 -8.045 RESID 28 (Y): CB 41.164 41.164 40.222 0.942 RESID 28 (Y): H 7.708 7.708 7.555 0.153 RESID 29 (C): HA 4.521 4.521 4.613 -0.092 RESID 29 (C): CA 54.982 54.982 59.614 -4.632 RESID 29 (C): CB 43.058 43.058 28.728 14.330 RESID 29 (C): H 8.470 8.470 8.251 0.219 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.128 ----- 0.417 RESID 4 (Q): ----- -0.150 ----- 0.212 -0.580 -0.121 RESID 5 (C): ----- -0.280 ----- -3.781 13.442 -0.615 RESID 6 (Y): ----- 0.089 ----- -0.133 -0.886 0.190 RESID 7 (R): ----- -0.130 ----- -0.167 -0.589 0.098 RESID 8 (G): ----- ----- ----- 0.267 ----- -0.214 RESID 9 (R): ----- 0.070 ----- -0.657 0.179 0.267 RESID 10 (C): ----- 0.152 ----- -4.371 17.097 -0.365 RESID 11 (S): ----- 0.065 ----- -0.092 -0.047 -0.105 RESID 12 (G): ----- ----- ----- 1.036 ----- -0.035 RESID 13 (G): ----- ----- ----- -0.520 ----- 0.326 RESID 14 (L): ----- 0.007 ----- -1.209 -0.947 -0.499 RESID 15 (C): ----- -0.329 ----- -4.417 20.913 0.559 RESID 16 (C): ----- 0.051 ----- -2.221 15.048 -0.023 RESID 17 (S): ----- 0.479 ----- -0.705 1.528 1.184 RESID 18 (K): ----- -0.113 ----- -0.517 -0.741 0.081 RESID 19 (Y): ----- 0.047 ----- -1.139 -0.253 -0.151 RESID 20 (G): ----- ----- ----- 1.085 ----- 0.208 RESID 21 (Y): ----- 0.141 ----- 0.353 2.538 -0.396 RESID 22 (C): ----- 0.001 ----- -4.587 15.870 0.033 RESID 23 (G): ----- ----- ----- -0.386 ----- -0.121 RESID 24 (S): ----- 0.384 ----- 0.290 1.439 -0.035 RESID 25 (G): ----- ----- ----- 0.272 ----- -0.064 RESID 26 (P): ----- -0.164 ----- 0.376 -0.026 ----- RESID 27 (A): ----- -0.223 ----- 0.134 -0.586 0.191 RESID 28 (Y): ----- -0.622 ----- -8.045 0.942 0.153 RESID 29 (C): ----- -0.092 ----- -4.632 14.330 0.219 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 35 Average Difference: 0.031 +/- 0.446 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: 2.486 ppm Count: 28 Average Difference: 1.233 +/- 2.198 ppm DATA CS_STAT_INFO CB RMS: 8.754 ppm Count: 21 Average Difference: -4.677 +/- 7.583 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 27 Average Difference: -0.030 +/- 0.362 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.197 4.197 4.221 -0.024 RESID 2 (A): CA 52.165 52.165 52.419 -0.254 RESID 2 (A): CB 19.023 19.023 19.046 -0.023 RESID 2 (A): H 8.200 8.200 8.123 0.077 RESID 3 (G): CA 44.833 44.833 44.438 0.395 RESID 3 (G): H 8.540 8.540 7.698 0.842 RESID 4 (Q): HA 4.442 4.442 5.183 -0.741 RESID 4 (Q): CA 55.826 55.826 55.199 0.627 RESID 4 (Q): CB 30.318 30.318 30.342 -0.024 RESID 4 (Q): H 8.298 8.298 8.391 -0.093 RESID 5 (C): HA 4.378 4.378 4.589 -0.211 RESID 5 (C): CA 54.848 54.848 59.840 -4.992 RESID 5 (C): CB 41.396 41.396 27.149 14.247 RESID 5 (C): H 7.699 7.699 8.500 -0.801 RESID 6 (Y): HA 4.713 4.713 4.589 0.124 RESID 6 (Y): CA 57.097 57.097 57.953 -0.855 RESID 6 (Y): CB 38.913 38.913 39.872 -0.959 RESID 6 (Y): H 8.716 8.716 8.899 -0.183 RESID 7 (R): HA 3.641 3.641 3.808 -0.167 RESID 7 (R): CA 56.630 56.630 56.640 -0.010 RESID 7 (R): CB 27.555 27.555 27.579 -0.024 RESID 7 (R): H 9.072 9.072 9.101 -0.029 RESID 8 (G): CA 45.227 45.227 45.044 0.183 RESID 8 (G): H 8.249 8.249 8.426 -0.177 RESID 9 (R): HA 4.713 4.713 4.675 0.038 RESID 9 (R): CA 54.864 54.864 55.303 -0.439 RESID 9 (R): CB 33.260 33.260 33.383 -0.123 RESID 9 (R): H 7.816 7.816 7.966 -0.150 RESID 10 (C): HA 4.986 4.986 4.882 0.104 RESID 10 (C): CA 54.466 54.466 58.011 -3.545 RESID 10 (C): CB 46.281 46.281 29.514 16.767 RESID 10 (C): H 8.618 8.618 8.810 -0.192 RESID 11 (S): HA 4.597 4.597 4.434 0.163 RESID 11 (S): CA 57.879 57.879 59.150 -1.271 RESID 11 (S): CB 64.063 64.063 63.878 0.185 RESID 11 (S): H 8.610 8.610 8.614 -0.004 RESID 12 (G): CA 46.644 46.644 45.894 0.750 RESID 12 (G): H 8.618 8.618 8.800 -0.182 RESID 13 (G): CA 44.986 44.986 44.805 0.181 RESID 13 (G): H 8.620 8.620 8.048 0.572 RESID 14 (L): HA 4.283 4.283 4.635 -0.352 RESID 14 (L): CA 54.306 54.306 53.852 0.454 RESID 14 (L): CB 42.029 42.029 44.380 -2.351 RESID 14 (L): H 7.063 7.063 8.030 -0.967 RESID 15 (C): HA 4.442 4.442 4.803 -0.361 RESID 15 (C): CA 54.052 54.052 58.272 -4.220 RESID 15 (C): CB 50.309 50.309 30.371 19.938 RESID 15 (C): H 9.046 9.046 8.599 0.447 RESID 16 (C): HA 4.800 4.800 4.802 -0.002 RESID 16 (C): CA 55.835 55.835 58.080 -2.245 RESID 16 (C): CB 41.284 41.284 26.372 14.912 RESID 16 (C): H 8.685 8.685 8.685 0.000 RESID 17 (S): HA 4.892 4.892 4.348 0.544 RESID 17 (S): CA 57.178 57.178 57.770 -0.592 RESID 17 (S): CB 66.501 66.501 64.903 1.598 RESID 17 (S): H 9.830 9.830 8.668 1.162 RESID 18 (K): HA 4.021 4.021 4.080 -0.059 RESID 18 (K): CA 57.853 57.853 57.956 -0.103 RESID 18 (K): CB 31.323 31.323 32.161 -0.838 RESID 18 (K): H 8.916 8.916 8.833 0.083 RESID 19 (Y): HA 4.627 4.627 4.397 0.230 RESID 19 (Y): CA 56.866 56.866 57.980 -1.114 RESID 19 (Y): CB 38.390 38.390 38.645 -0.255 RESID 19 (Y): H 7.406 7.406 7.545 -0.139 RESID 20 (G): CA 46.476 46.476 45.313 1.163 RESID 20 (G): H 7.960 7.960 7.645 0.315 RESID 21 (Y): HA 5.067 5.067 5.605 -0.538 RESID 21 (Y): CA 57.097 57.097 55.123 1.974 RESID 21 (Y): CB 42.270 42.270 39.176 3.094 RESID 21 (Y): H 7.518 7.518 7.573 -0.055 RESID 22 (C): HA 5.564 5.564 5.561 0.003 RESID 22 (C): CA 54.074 54.074 58.857 -4.783 RESID 22 (C): CB 43.146 43.146 27.655 15.491 RESID 22 (C): H 8.725 8.725 8.902 -0.177 RESID 23 (G): CA 45.008 45.008 45.346 -0.339 RESID 23 (G): H 8.751 8.751 8.684 0.067 RESID 24 (S): HA 5.091 5.091 4.724 0.367 RESID 24 (S): CA 56.600 56.600 56.091 0.509 RESID 24 (S): CB 65.722 65.722 64.803 0.919 RESID 24 (S): H 7.967 7.967 7.954 0.013 RESID 25 (G): CA 44.720 44.720 44.464 0.256 RESID 25 (G): H 8.271 8.271 8.217 0.054 RESID 26 (P): HA 4.290 4.290 4.453 -0.163 RESID 26 (P): CA 65.282 65.282 64.917 0.365 RESID 26 (P): CB 31.904 31.904 31.928 -0.024 RESID 27 (A): HA 4.108 4.108 4.330 -0.222 RESID 27 (A): CA 53.743 53.743 53.647 0.096 RESID 27 (A): CB 17.939 17.939 18.534 -0.595 RESID 27 (A): H 8.685 8.685 8.518 0.167 RESID 28 (Y): HA 4.119 4.119 4.733 -0.614 RESID 28 (Y): CA 51.764 51.764 59.981 -8.217 RESID 28 (Y): CB 41.164 41.164 40.249 0.915 RESID 28 (Y): H 7.708 7.708 7.555 0.153 RESID 29 (C): HA 4.521 4.521 4.577 -0.056 RESID 29 (C): CA 54.982 54.982 59.997 -5.015 RESID 29 (C): CB 43.058 43.058 28.780 14.278 RESID 29 (C): H 8.470 8.470 8.220 0.250 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.395 ----- 0.842 RESID 4 (Q): ----- -0.741 ----- 0.627 -0.024 -0.093 RESID 5 (C): ----- -0.211 ----- -4.992 14.247 -0.801 RESID 6 (Y): ----- 0.124 ----- -0.855 -0.959 -0.183 RESID 7 (R): ----- -0.167 ----- -0.010 -0.024 -0.029 RESID 8 (G): ----- ----- ----- 0.183 ----- -0.177 RESID 9 (R): ----- 0.038 ----- -0.439 -0.123 -0.150 RESID 10 (C): ----- 0.104 ----- -3.545 16.767 -0.192 RESID 11 (S): ----- 0.163 ----- -1.271 0.185 -0.004 RESID 12 (G): ----- ----- ----- 0.750 ----- -0.182 RESID 13 (G): ----- ----- ----- 0.181 ----- 0.572 RESID 14 (L): ----- -0.352 ----- 0.454 -2.351 -0.967 RESID 15 (C): ----- -0.361 ----- -4.220 19.938 0.447 RESID 16 (C): ----- -0.002 ----- -2.245 14.912 0.000 RESID 17 (S): ----- 0.544 ----- -0.592 1.598 1.162 RESID 18 (K): ----- -0.059 ----- -0.103 -0.838 0.083 RESID 19 (Y): ----- 0.230 ----- -1.114 -0.255 -0.139 RESID 20 (G): ----- ----- ----- 1.163 ----- 0.315 RESID 21 (Y): ----- -0.538 ----- 1.974 3.094 -0.055 RESID 22 (C): ----- 0.003 ----- -4.783 15.491 -0.177 RESID 23 (G): ----- ----- ----- -0.339 ----- 0.067 RESID 24 (S): ----- 0.367 ----- 0.509 0.919 0.013 RESID 25 (G): ----- ----- ----- 0.256 ----- 0.054 RESID 26 (P): ----- -0.163 ----- 0.365 -0.024 ----- RESID 27 (A): ----- -0.222 ----- 0.096 -0.595 0.167 RESID 28 (Y): ----- -0.614 ----- -8.217 0.915 0.153 RESID 29 (C): ----- -0.056 ----- -5.015 14.278 0.250 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 35 Average Difference: 0.046 +/- 0.465 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: 2.586 ppm Count: 28 Average Difference: 1.109 +/- 2.380 ppm DATA CS_STAT_INFO CB RMS: 8.645 ppm Count: 21 Average Difference: -4.625 +/- 7.484 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 27 Average Difference: -0.039 +/- 0.419 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.197 4.197 4.402 -0.205 RESID 2 (A): CA 52.165 52.165 52.066 0.099 RESID 2 (A): CB 19.023 19.023 19.081 -0.058 RESID 2 (A): H 8.200 8.200 8.652 -0.452 RESID 3 (G): CA 44.833 44.833 44.513 0.320 RESID 3 (G): H 8.540 8.540 7.691 0.849 RESID 4 (Q): HA 4.442 4.442 5.166 -0.724 RESID 4 (Q): CA 55.826 55.826 55.616 0.210 RESID 4 (Q): CB 30.318 30.318 30.612 -0.294 RESID 4 (Q): H 8.298 8.298 8.626 -0.328 RESID 5 (C): HA 4.378 4.378 4.578 -0.200 RESID 5 (C): CA 54.848 54.848 59.526 -4.678 RESID 5 (C): CB 41.396 41.396 26.869 14.527 RESID 5 (C): H 7.699 7.699 8.496 -0.797 RESID 6 (Y): HA 4.713 4.713 4.578 0.135 RESID 6 (Y): CA 57.097 57.097 57.483 -0.386 RESID 6 (Y): CB 38.913 38.913 40.097 -1.184 RESID 6 (Y): H 8.716 8.716 8.962 -0.246 RESID 7 (R): HA 3.641 3.641 3.866 -0.225 RESID 7 (R): CA 56.630 56.630 56.959 -0.329 RESID 7 (R): CB 27.555 27.555 29.235 -1.679 RESID 7 (R): H 9.072 9.072 8.872 0.200 RESID 8 (G): CA 45.227 45.227 45.209 0.018 RESID 8 (G): H 8.249 8.249 8.366 -0.117 RESID 9 (R): HA 4.713 4.713 4.676 0.037 RESID 9 (R): CA 54.864 54.864 55.340 -0.476 RESID 9 (R): CB 33.260 33.260 33.212 0.048 RESID 9 (R): H 7.816 7.816 8.002 -0.186 RESID 10 (C): HA 4.986 4.986 4.897 0.089 RESID 10 (C): CA 54.466 54.466 57.871 -3.405 RESID 10 (C): CB 46.281 46.281 29.976 16.305 RESID 10 (C): H 8.618 8.618 8.759 -0.141 RESID 11 (S): HA 4.597 4.597 4.404 0.193 RESID 11 (S): CA 57.879 57.879 59.090 -1.212 RESID 11 (S): CB 64.063 64.063 64.010 0.053 RESID 11 (S): H 8.610 8.610 8.648 -0.038 RESID 12 (G): CA 46.644 46.644 45.978 0.666 RESID 12 (G): H 8.618 8.618 8.771 -0.153 RESID 13 (G): CA 44.986 44.986 44.803 0.183 RESID 13 (G): H 8.620 8.620 8.047 0.573 RESID 14 (L): HA 4.283 4.283 4.645 -0.362 RESID 14 (L): CA 54.306 54.306 53.841 0.465 RESID 14 (L): CB 42.029 42.029 44.389 -2.360 RESID 14 (L): H 7.063 7.063 8.031 -0.968 RESID 15 (C): HA 4.442 4.442 4.802 -0.360 RESID 15 (C): CA 54.052 54.052 58.274 -4.222 RESID 15 (C): CB 50.309 50.309 30.361 19.948 RESID 15 (C): H 9.046 9.046 8.600 0.446 RESID 16 (C): HA 4.800 4.800 4.790 0.010 RESID 16 (C): CA 55.835 55.835 58.095 -2.260 RESID 16 (C): CB 41.284 41.284 26.345 14.939 RESID 16 (C): H 8.685 8.685 8.683 0.002 RESID 17 (S): HA 4.892 4.892 4.356 0.536 RESID 17 (S): CA 57.178 57.178 57.796 -0.618 RESID 17 (S): CB 66.501 66.501 64.876 1.625 RESID 17 (S): H 9.830 9.830 8.654 1.176 RESID 18 (K): HA 4.021 4.021 4.104 -0.083 RESID 18 (K): CA 57.853 57.853 58.041 -0.188 RESID 18 (K): CB 31.323 31.323 32.283 -0.960 RESID 18 (K): H 8.916 8.916 8.871 0.045 RESID 19 (Y): HA 4.627 4.627 4.392 0.235 RESID 19 (Y): CA 56.866 56.866 58.020 -1.154 RESID 19 (Y): CB 38.390 38.390 38.699 -0.309 RESID 19 (Y): H 7.406 7.406 7.571 -0.165 RESID 20 (G): CA 46.476 46.476 45.298 1.178 RESID 20 (G): H 7.960 7.960 7.648 0.312 RESID 21 (Y): HA 5.067 5.067 5.598 -0.531 RESID 21 (Y): CA 57.097 57.097 55.216 1.881 RESID 21 (Y): CB 42.270 42.270 39.219 3.051 RESID 21 (Y): H 7.518 7.518 7.577 -0.059 RESID 22 (C): HA 5.564 5.564 5.526 0.038 RESID 22 (C): CA 54.074 54.074 58.614 -4.540 RESID 22 (C): CB 43.146 43.146 27.574 15.572 RESID 22 (C): H 8.725 8.725 8.876 -0.151 RESID 23 (G): CA 45.008 45.008 45.367 -0.359 RESID 23 (G): H 8.751 8.751 8.818 -0.067 RESID 24 (S): HA 5.091 5.091 4.721 0.370 RESID 24 (S): CA 56.600 56.600 56.031 0.570 RESID 24 (S): CB 65.722 65.722 64.849 0.873 RESID 24 (S): H 7.967 7.967 7.949 0.018 RESID 25 (G): CA 44.720 44.720 44.468 0.252 RESID 25 (G): H 8.271 8.271 8.204 0.067 RESID 26 (P): HA 4.290 4.290 4.454 -0.164 RESID 26 (P): CA 65.282 65.282 64.917 0.365 RESID 26 (P): CB 31.904 31.904 31.927 -0.023 RESID 27 (A): HA 4.108 4.108 4.332 -0.224 RESID 27 (A): CA 53.743 53.743 53.654 0.089 RESID 27 (A): CB 17.939 17.939 18.532 -0.593 RESID 27 (A): H 8.685 8.685 8.517 0.168 RESID 28 (Y): HA 4.119 4.119 4.735 -0.616 RESID 28 (Y): CA 51.764 51.764 59.983 -8.219 RESID 28 (Y): CB 41.164 41.164 40.241 0.923 RESID 28 (Y): H 7.708 7.708 7.555 0.153 RESID 29 (C): HA 4.521 4.521 4.579 -0.058 RESID 29 (C): CA 54.982 54.982 59.986 -5.003 RESID 29 (C): CB 43.058 43.058 28.773 14.285 RESID 29 (C): H 8.470 8.470 8.218 0.252 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.320 ----- 0.849 RESID 4 (Q): ----- -0.724 ----- 0.210 -0.294 -0.328 RESID 5 (C): ----- -0.200 ----- -4.678 14.527 -0.797 RESID 6 (Y): ----- 0.135 ----- -0.386 -1.184 -0.246 RESID 7 (R): ----- -0.225 ----- -0.329 -1.679 0.200 RESID 8 (G): ----- ----- ----- 0.018 ----- -0.117 RESID 9 (R): ----- 0.037 ----- -0.476 0.048 -0.186 RESID 10 (C): ----- 0.089 ----- -3.405 16.305 -0.141 RESID 11 (S): ----- 0.193 ----- -1.212 0.053 -0.038 RESID 12 (G): ----- ----- ----- 0.666 ----- -0.153 RESID 13 (G): ----- ----- ----- 0.183 ----- 0.573 RESID 14 (L): ----- -0.362 ----- 0.465 -2.360 -0.968 RESID 15 (C): ----- -0.360 ----- -4.222 19.948 0.446 RESID 16 (C): ----- 0.010 ----- -2.260 14.939 0.002 RESID 17 (S): ----- 0.536 ----- -0.618 1.625 1.176 RESID 18 (K): ----- -0.083 ----- -0.188 -0.960 0.045 RESID 19 (Y): ----- 0.235 ----- -1.154 -0.309 -0.165 RESID 20 (G): ----- ----- ----- 1.178 ----- 0.312 RESID 21 (Y): ----- -0.531 ----- 1.881 3.051 -0.059 RESID 22 (C): ----- 0.038 ----- -4.540 15.572 -0.151 RESID 23 (G): ----- ----- ----- -0.359 ----- -0.067 RESID 24 (S): ----- 0.370 ----- 0.570 0.873 0.018 RESID 25 (G): ----- ----- ----- 0.252 ----- 0.067 RESID 26 (P): ----- -0.164 ----- 0.365 -0.023 ----- RESID 27 (A): ----- -0.224 ----- 0.089 -0.593 0.168 RESID 28 (Y): ----- -0.616 ----- -8.219 0.923 0.153 RESID 29 (C): ----- -0.058 ----- -5.003 14.285 0.252 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.463 ppm Count: 35 Average Difference: 0.065 +/- 0.465 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: 2.534 ppm Count: 28 Average Difference: 1.098 +/- 2.325 ppm DATA CS_STAT_INFO CB RMS: 8.645 ppm Count: 21 Average Difference: -4.509 +/- 7.558 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 27 Average Difference: -0.015 +/- 0.438 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.197 4.197 4.401 -0.204 RESID 2 (A): CA 52.165 52.165 52.427 -0.262 RESID 2 (A): CB 19.023 19.023 19.301 -0.278 RESID 2 (A): H 8.200 8.200 8.574 -0.374 RESID 3 (G): CA 44.833 44.833 44.361 0.472 RESID 3 (G): H 8.540 8.540 8.003 0.537 RESID 4 (Q): HA 4.442 4.442 4.674 -0.232 RESID 4 (Q): CA 55.826 55.826 55.655 0.171 RESID 4 (Q): CB 30.318 30.318 30.096 0.222 RESID 4 (Q): H 8.298 8.298 8.242 0.056 RESID 5 (C): HA 4.378 4.378 4.254 0.124 RESID 5 (C): CA 54.848 54.848 59.468 -4.620 RESID 5 (C): CB 41.396 41.396 27.172 14.224 RESID 5 (C): H 7.699 7.699 8.255 -0.556 RESID 6 (Y): HA 4.713 4.713 4.590 0.123 RESID 6 (Y): CA 57.097 57.097 56.116 0.981 RESID 6 (Y): CB 38.913 38.913 39.028 -0.115 RESID 6 (Y): H 8.716 8.716 8.706 0.010 RESID 7 (R): HA 3.641 3.641 3.969 -0.328 RESID 7 (R): CA 56.630 56.630 57.093 -0.463 RESID 7 (R): CB 27.555 27.555 29.138 -1.583 RESID 7 (R): H 9.072 9.072 9.315 -0.243 RESID 8 (G): CA 45.227 45.227 45.181 0.046 RESID 8 (G): H 8.249 8.249 8.408 -0.159 RESID 9 (R): HA 4.713 4.713 4.658 0.055 RESID 9 (R): CA 54.864 54.864 55.333 -0.469 RESID 9 (R): CB 33.260 33.260 33.394 -0.134 RESID 9 (R): H 7.816 7.816 7.963 -0.146 RESID 10 (C): HA 4.986 4.986 4.804 0.182 RESID 10 (C): CA 54.466 54.466 58.075 -3.609 RESID 10 (C): CB 46.281 46.281 29.408 16.873 RESID 10 (C): H 8.618 8.618 8.770 -0.152 RESID 11 (S): HA 4.597 4.597 4.471 0.126 RESID 11 (S): CA 57.879 57.879 58.810 -0.931 RESID 11 (S): CB 64.063 64.063 64.094 -0.031 RESID 11 (S): H 8.610 8.610 8.637 -0.027 RESID 12 (G): CA 46.644 46.644 45.971 0.673 RESID 12 (G): H 8.618 8.618 8.839 -0.221 RESID 13 (G): CA 44.986 44.986 44.787 0.199 RESID 13 (G): H 8.620 8.620 8.084 0.536 RESID 14 (L): HA 4.283 4.283 4.581 -0.298 RESID 14 (L): CA 54.306 54.306 53.862 0.444 RESID 14 (L): CB 42.029 42.029 44.317 -2.288 RESID 14 (L): H 7.063 7.063 8.019 -0.956 RESID 15 (C): HA 4.442 4.442 4.787 -0.345 RESID 15 (C): CA 54.052 54.052 58.258 -4.206 RESID 15 (C): CB 50.309 50.309 30.345 19.964 RESID 15 (C): H 9.046 9.046 8.579 0.467 RESID 16 (C): HA 4.800 4.800 4.761 0.039 RESID 16 (C): CA 55.835 55.835 58.065 -2.230 RESID 16 (C): CB 41.284 41.284 26.352 14.932 RESID 16 (C): H 8.685 8.685 8.666 0.019 RESID 17 (S): HA 4.892 4.892 4.422 0.470 RESID 17 (S): CA 57.178 57.178 57.733 -0.555 RESID 17 (S): CB 66.501 66.501 65.086 1.415 RESID 17 (S): H 9.830 9.830 8.671 1.159 RESID 18 (K): HA 4.021 4.021 4.160 -0.139 RESID 18 (K): CA 57.853 57.853 58.175 -0.322 RESID 18 (K): CB 31.323 31.323 31.591 -0.268 RESID 18 (K): H 8.916 8.916 8.729 0.187 RESID 19 (Y): HA 4.627 4.627 4.577 0.050 RESID 19 (Y): CA 56.866 56.866 57.381 -0.515 RESID 19 (Y): CB 38.390 38.390 38.369 0.021 RESID 19 (Y): H 7.406 7.406 7.536 -0.130 RESID 20 (G): CA 46.476 46.476 45.300 1.176 RESID 20 (G): H 7.960 7.960 7.731 0.229 RESID 21 (Y): HA 5.067 5.067 5.495 -0.428 RESID 21 (Y): CA 57.097 57.097 56.262 0.835 RESID 21 (Y): CB 42.270 42.270 39.645 2.625 RESID 21 (Y): H 7.518 7.518 7.882 -0.364 RESID 22 (C): HA 5.564 5.564 5.455 0.109 RESID 22 (C): CA 54.074 54.074 58.554 -4.480 RESID 22 (C): CB 43.146 43.146 27.461 15.685 RESID 22 (C): H 8.725 8.725 8.745 -0.020 RESID 23 (G): CA 45.008 45.008 45.262 -0.254 RESID 23 (G): H 8.751 8.751 8.792 -0.041 RESID 24 (S): HA 5.091 5.091 4.712 0.379 RESID 24 (S): CA 56.600 56.600 56.165 0.435 RESID 24 (S): CB 65.722 65.722 64.490 1.232 RESID 24 (S): H 7.967 7.967 7.952 0.015 RESID 25 (G): CA 44.720 44.720 44.439 0.281 RESID 25 (G): H 8.271 8.271 8.270 0.001 RESID 26 (P): HA 4.290 4.290 4.446 -0.156 RESID 26 (P): CA 65.282 65.282 64.894 0.388 RESID 26 (P): CB 31.904 31.904 31.914 -0.010 RESID 27 (A): HA 4.108 4.108 4.278 -0.170 RESID 27 (A): CA 53.743 53.743 53.538 0.204 RESID 27 (A): CB 17.939 17.939 18.478 -0.539 RESID 27 (A): H 8.685 8.685 8.493 0.192 RESID 28 (Y): HA 4.119 4.119 4.715 -0.596 RESID 28 (Y): CA 51.764 51.764 59.983 -8.219 RESID 28 (Y): CB 41.164 41.164 40.240 0.923 RESID 28 (Y): H 7.708 7.708 7.542 0.166 RESID 29 (C): HA 4.521 4.521 4.602 -0.081 RESID 29 (C): CA 54.982 54.982 59.617 -4.635 RESID 29 (C): CB 43.058 43.058 28.677 14.381 RESID 29 (C): H 8.470 8.470 8.254 0.216 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.472 ----- 0.537 RESID 4 (Q): ----- -0.232 ----- 0.171 0.222 0.056 RESID 5 (C): ----- 0.124 ----- -4.620 14.224 -0.556 RESID 6 (Y): ----- 0.123 ----- 0.981 -0.115 0.010 RESID 7 (R): ----- -0.328 ----- -0.463 -1.583 -0.243 RESID 8 (G): ----- ----- ----- 0.046 ----- -0.159 RESID 9 (R): ----- 0.055 ----- -0.469 -0.134 -0.146 RESID 10 (C): ----- 0.182 ----- -3.609 16.873 -0.152 RESID 11 (S): ----- 0.126 ----- -0.931 -0.031 -0.027 RESID 12 (G): ----- ----- ----- 0.673 ----- -0.221 RESID 13 (G): ----- ----- ----- 0.199 ----- 0.536 RESID 14 (L): ----- -0.298 ----- 0.444 -2.288 -0.956 RESID 15 (C): ----- -0.345 ----- -4.206 19.964 0.467 RESID 16 (C): ----- 0.039 ----- -2.230 14.932 0.019 RESID 17 (S): ----- 0.470 ----- -0.555 1.415 1.159 RESID 18 (K): ----- -0.139 ----- -0.322 -0.268 0.187 RESID 19 (Y): ----- 0.050 ----- -0.515 0.021 -0.130 RESID 20 (G): ----- ----- ----- 1.176 ----- 0.229 RESID 21 (Y): ----- -0.428 ----- 0.835 2.625 -0.364 RESID 22 (C): ----- 0.109 ----- -4.480 15.685 -0.020 RESID 23 (G): ----- ----- ----- -0.254 ----- -0.041 RESID 24 (S): ----- 0.379 ----- 0.435 1.232 0.015 RESID 25 (G): ----- ----- ----- 0.281 ----- 0.001 RESID 26 (P): ----- -0.156 ----- 0.388 -0.010 ----- RESID 27 (A): ----- -0.170 ----- 0.204 -0.539 0.192 RESID 28 (Y): ----- -0.596 ----- -8.219 0.923 0.166 RESID 29 (C): ----- -0.081 ----- -4.635 14.381 0.216 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 35 Average Difference: 0.046 +/- 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: 2.483 ppm Count: 28 Average Difference: 1.052 +/- 2.291 ppm DATA CS_STAT_INFO CB RMS: 8.676 ppm Count: 21 Average Difference: -4.631 +/- 7.518 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 27 Average Difference: -0.015 +/- 0.394 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.197 4.197 4.472 -0.275 RESID 2 (A): CA 52.165 52.165 53.100 -0.935 RESID 2 (A): CB 19.023 19.023 19.542 -0.519 RESID 2 (A): H 8.200 8.200 8.603 -0.403 RESID 3 (G): CA 44.833 44.833 45.047 -0.214 RESID 3 (G): H 8.540 8.540 8.102 0.438 RESID 4 (Q): HA 4.442 4.442 4.734 -0.292 RESID 4 (Q): CA 55.826 55.826 55.233 0.593 RESID 4 (Q): CB 30.318 30.318 29.966 0.352 RESID 4 (Q): H 8.298 8.298 8.386 -0.088 RESID 5 (C): HA 4.378 4.378 4.517 -0.139 RESID 5 (C): CA 54.848 54.848 59.837 -4.989 RESID 5 (C): CB 41.396 41.396 27.266 14.130 RESID 5 (C): H 7.699 7.699 8.448 -0.749 RESID 6 (Y): HA 4.713 4.713 4.524 0.189 RESID 6 (Y): CA 57.097 57.097 57.154 -0.057 RESID 6 (Y): CB 38.913 38.913 39.366 -0.453 RESID 6 (Y): H 8.716 8.716 8.785 -0.069 RESID 7 (R): HA 3.641 3.641 3.804 -0.163 RESID 7 (R): CA 56.630 56.630 56.564 0.066 RESID 7 (R): CB 27.555 27.555 28.540 -0.985 RESID 7 (R): H 9.072 9.072 9.142 -0.070 RESID 8 (G): CA 45.227 45.227 45.065 0.162 RESID 8 (G): H 8.249 8.249 8.472 -0.223 RESID 9 (R): HA 4.713 4.713 4.674 0.039 RESID 9 (R): CA 54.864 54.864 55.353 -0.489 RESID 9 (R): CB 33.260 33.260 33.234 0.025 RESID 9 (R): H 7.816 7.816 7.976 -0.160 RESID 10 (C): HA 4.986 4.986 4.954 0.032 RESID 10 (C): CA 54.466 54.466 57.896 -3.430 RESID 10 (C): CB 46.281 46.281 29.008 17.273 RESID 10 (C): H 8.618 8.618 8.727 -0.109 RESID 11 (S): HA 4.597 4.597 4.557 0.040 RESID 11 (S): CA 57.879 57.879 57.899 -0.020 RESID 11 (S): CB 64.063 64.063 65.075 -1.012 RESID 11 (S): H 8.610 8.610 8.332 0.278 RESID 12 (G): CA 46.644 46.644 45.633 1.011 RESID 12 (G): H 8.618 8.618 8.846 -0.228 RESID 13 (G): CA 44.986 44.986 45.105 -0.118 RESID 13 (G): H 8.620 8.620 8.086 0.534 RESID 14 (L): HA 4.283 4.283 4.463 -0.180 RESID 14 (L): CA 54.306 54.306 54.311 -0.005 RESID 14 (L): CB 42.029 42.029 43.732 -1.703 RESID 14 (L): H 7.063 7.063 7.639 -0.576 RESID 15 (C): HA 4.442 4.442 4.811 -0.369 RESID 15 (C): CA 54.052 54.052 58.304 -4.252 RESID 15 (C): CB 50.309 50.309 29.901 20.408 RESID 15 (C): H 9.046 9.046 8.512 0.534 RESID 16 (C): HA 4.800 4.800 4.800 -0.000 RESID 16 (C): CA 55.835 55.835 58.320 -2.485 RESID 16 (C): CB 41.284 41.284 26.485 14.799 RESID 16 (C): H 8.685 8.685 8.798 -0.113 RESID 17 (S): HA 4.892 4.892 4.423 0.469 RESID 17 (S): CA 57.178 57.178 57.797 -0.619 RESID 17 (S): CB 66.501 66.501 64.981 1.520 RESID 17 (S): H 9.830 9.830 8.659 1.171 RESID 18 (K): HA 4.021 4.021 4.179 -0.158 RESID 18 (K): CA 57.853 57.853 58.231 -0.378 RESID 18 (K): CB 31.323 31.323 32.075 -0.753 RESID 18 (K): H 8.916 8.916 8.890 0.026 RESID 19 (Y): HA 4.627 4.627 4.575 0.052 RESID 19 (Y): CA 56.866 56.866 58.312 -1.446 RESID 19 (Y): CB 38.390 38.390 38.728 -0.338 RESID 19 (Y): H 7.406 7.406 7.706 -0.300 RESID 20 (G): CA 46.476 46.476 45.429 1.046 RESID 20 (G): H 7.960 7.960 7.817 0.143 RESID 21 (Y): HA 5.067 5.067 5.521 -0.454 RESID 21 (Y): CA 57.097 57.097 56.287 0.810 RESID 21 (Y): CB 42.270 42.270 39.698 2.572 RESID 21 (Y): H 7.518 7.518 7.911 -0.393 RESID 22 (C): HA 5.564 5.564 5.549 0.015 RESID 22 (C): CA 54.074 54.074 58.918 -4.844 RESID 22 (C): CB 43.146 43.146 27.568 15.578 RESID 22 (C): H 8.725 8.725 8.786 -0.061 RESID 23 (G): CA 45.008 45.008 45.334 -0.326 RESID 23 (G): H 8.751 8.751 8.840 -0.089 RESID 24 (S): HA 5.091 5.091 4.694 0.397 RESID 24 (S): CA 56.600 56.600 56.361 0.239 RESID 24 (S): CB 65.722 65.722 64.267 1.455 RESID 24 (S): H 7.967 7.967 7.989 -0.022 RESID 25 (G): CA 44.720 44.720 44.457 0.263 RESID 25 (G): H 8.271 8.271 8.344 -0.073 RESID 26 (P): HA 4.290 4.290 4.455 -0.165 RESID 26 (P): CA 65.282 65.282 64.895 0.386 RESID 26 (P): CB 31.904 31.904 31.920 -0.016 RESID 27 (A): HA 4.108 4.108 4.329 -0.221 RESID 27 (A): CA 53.743 53.743 53.657 0.086 RESID 27 (A): CB 17.939 17.939 18.523 -0.584 RESID 27 (A): H 8.685 8.685 8.495 0.190 RESID 28 (Y): HA 4.119 4.119 4.739 -0.620 RESID 28 (Y): CA 51.764 51.764 59.980 -8.216 RESID 28 (Y): CB 41.164 41.164 40.255 0.909 RESID 28 (Y): H 7.708 7.708 7.555 0.153 RESID 29 (C): HA 4.521 4.521 4.612 -0.091 RESID 29 (C): CA 54.982 54.982 59.609 -4.627 RESID 29 (C): CB 43.058 43.058 28.675 14.383 RESID 29 (C): H 8.470 8.470 8.268 0.202 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.214 ----- 0.438 RESID 4 (Q): ----- -0.292 ----- 0.593 0.352 -0.088 RESID 5 (C): ----- -0.139 ----- -4.989 14.130 -0.749 RESID 6 (Y): ----- 0.189 ----- -0.057 -0.453 -0.069 RESID 7 (R): ----- -0.163 ----- 0.066 -0.985 -0.070 RESID 8 (G): ----- ----- ----- 0.162 ----- -0.223 RESID 9 (R): ----- 0.039 ----- -0.489 0.025 -0.160 RESID 10 (C): ----- 0.032 ----- -3.430 17.273 -0.109 RESID 11 (S): ----- 0.040 ----- -0.020 -1.012 0.278 RESID 12 (G): ----- ----- ----- 1.011 ----- -0.228 RESID 13 (G): ----- ----- ----- -0.118 ----- 0.534 RESID 14 (L): ----- -0.180 ----- -0.005 -1.703 -0.576 RESID 15 (C): ----- -0.369 ----- -4.252 20.408 0.534 RESID 16 (C): ----- -0.000 ----- -2.485 14.799 -0.113 RESID 17 (S): ----- 0.469 ----- -0.619 1.520 1.171 RESID 18 (K): ----- -0.158 ----- -0.378 -0.753 0.026 RESID 19 (Y): ----- 0.052 ----- -1.446 -0.338 -0.300 RESID 20 (G): ----- ----- ----- 1.046 ----- 0.143 RESID 21 (Y): ----- -0.454 ----- 0.810 2.572 -0.393 RESID 22 (C): ----- 0.015 ----- -4.844 15.578 -0.061 RESID 23 (G): ----- ----- ----- -0.326 ----- -0.089 RESID 24 (S): ----- 0.397 ----- 0.239 1.455 -0.022 RESID 25 (G): ----- ----- ----- 0.263 ----- -0.073 RESID 26 (P): ----- -0.165 ----- 0.386 -0.016 ----- RESID 27 (A): ----- -0.221 ----- 0.086 -0.584 0.190 RESID 28 (Y): ----- -0.620 ----- -8.216 0.909 0.153 RESID 29 (C): ----- -0.091 ----- -4.627 14.383 0.202 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 35 Average Difference: 0.052 +/- 0.447 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: 2.540 ppm Count: 28 Average Difference: 1.171 +/- 2.295 ppm DATA CS_STAT_INFO CB RMS: 8.733 ppm Count: 21 Average Difference: -4.621 +/- 7.593 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 27 Average Difference: 0.002 +/- 0.383 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.197 4.197 4.666 -0.469 RESID 2 (A): CA 52.165 52.165 52.632 -0.467 RESID 2 (A): CB 19.023 19.023 19.784 -0.761 RESID 2 (A): H 8.200 8.200 8.647 -0.447 RESID 3 (G): CA 44.833 44.833 45.065 -0.232 RESID 3 (G): H 8.540 8.540 8.129 0.411 RESID 4 (Q): HA 4.442 4.442 4.611 -0.169 RESID 4 (Q): CA 55.826 55.826 55.123 0.703 RESID 4 (Q): CB 30.318 30.318 30.045 0.273 RESID 4 (Q): H 8.298 8.298 8.280 0.019 RESID 5 (C): HA 4.378 4.378 4.131 0.247 RESID 5 (C): CA 54.848 54.848 59.598 -4.750 RESID 5 (C): CB 41.396 41.396 27.147 14.249 RESID 5 (C): H 7.699 7.699 8.251 -0.552 RESID 6 (Y): HA 4.713 4.713 4.555 0.158 RESID 6 (Y): CA 57.097 57.097 56.557 0.540 RESID 6 (Y): CB 38.913 38.913 38.666 0.247 RESID 6 (Y): H 8.716 8.716 8.548 0.168 RESID 7 (R): HA 3.641 3.641 3.942 -0.301 RESID 7 (R): CA 56.630 56.630 56.765 -0.135 RESID 7 (R): CB 27.555 27.555 28.698 -1.143 RESID 7 (R): H 9.072 9.072 9.327 -0.255 RESID 8 (G): CA 45.227 45.227 45.130 0.097 RESID 8 (G): H 8.249 8.249 8.466 -0.217 RESID 9 (R): HA 4.713 4.713 4.656 0.057 RESID 9 (R): CA 54.864 54.864 55.421 -0.557 RESID 9 (R): CB 33.260 33.260 33.127 0.133 RESID 9 (R): H 7.816 7.816 7.844 -0.028 RESID 10 (C): HA 4.986 4.986 4.964 0.022 RESID 10 (C): CA 54.466 54.466 57.982 -3.516 RESID 10 (C): CB 46.281 46.281 29.445 16.836 RESID 10 (C): H 8.618 8.618 8.753 -0.135 RESID 11 (S): HA 4.597 4.597 4.595 0.002 RESID 11 (S): CA 57.879 57.879 58.047 -0.168 RESID 11 (S): CB 64.063 64.063 65.049 -0.986 RESID 11 (S): H 8.610 8.610 8.433 0.177 RESID 12 (G): CA 46.644 46.644 45.784 0.860 RESID 12 (G): H 8.618 8.618 8.909 -0.291 RESID 13 (G): CA 44.986 44.986 45.115 -0.129 RESID 13 (G): H 8.620 8.620 8.090 0.530 RESID 14 (L): HA 4.283 4.283 4.458 -0.175 RESID 14 (L): CA 54.306 54.306 54.303 0.003 RESID 14 (L): CB 42.029 42.029 43.739 -1.710 RESID 14 (L): H 7.063 7.063 7.656 -0.593 RESID 15 (C): HA 4.442 4.442 4.797 -0.355 RESID 15 (C): CA 54.052 54.052 58.289 -4.237 RESID 15 (C): CB 50.309 50.309 29.835 20.474 RESID 15 (C): H 9.046 9.046 8.499 0.547 RESID 16 (C): HA 4.800 4.800 4.765 0.035 RESID 16 (C): CA 55.835 55.835 58.328 -2.494 RESID 16 (C): CB 41.284 41.284 26.458 14.826 RESID 16 (C): H 8.685 8.685 8.779 -0.094 RESID 17 (S): HA 4.892 4.892 4.338 0.554 RESID 17 (S): CA 57.178 57.178 57.764 -0.586 RESID 17 (S): CB 66.501 66.501 64.861 1.640 RESID 17 (S): H 9.830 9.830 8.617 1.213 RESID 18 (K): HA 4.021 4.021 4.094 -0.073 RESID 18 (K): CA 57.853 57.853 58.008 -0.155 RESID 18 (K): CB 31.323 31.323 32.187 -0.864 RESID 18 (K): H 8.916 8.916 8.796 0.120 RESID 19 (Y): HA 4.627 4.627 4.620 0.007 RESID 19 (Y): CA 56.866 56.866 57.841 -0.975 RESID 19 (Y): CB 38.390 38.390 38.776 -0.386 RESID 19 (Y): H 7.406 7.406 7.594 -0.188 RESID 20 (G): CA 46.476 46.476 45.430 1.046 RESID 20 (G): H 7.960 7.960 7.791 0.169 RESID 21 (Y): HA 5.067 5.067 5.398 -0.331 RESID 21 (Y): CA 57.097 57.097 56.321 0.776 RESID 21 (Y): CB 42.270 42.270 39.608 2.662 RESID 21 (Y): H 7.518 7.518 7.878 -0.360 RESID 22 (C): HA 5.564 5.564 5.503 0.061 RESID 22 (C): CA 54.074 54.074 58.840 -4.766 RESID 22 (C): CB 43.146 43.146 27.428 15.718 RESID 22 (C): H 8.725 8.725 8.656 0.069 RESID 23 (G): CA 45.008 45.008 45.324 -0.316 RESID 23 (G): H 8.751 8.751 8.745 0.006 RESID 24 (S): HA 5.091 5.091 4.691 0.400 RESID 24 (S): CA 56.600 56.600 56.367 0.233 RESID 24 (S): CB 65.722 65.722 64.285 1.437 RESID 24 (S): H 7.967 7.967 7.989 -0.022 RESID 25 (G): CA 44.720 44.720 44.455 0.266 RESID 25 (G): H 8.271 8.271 8.341 -0.070 RESID 26 (P): HA 4.290 4.290 4.445 -0.155 RESID 26 (P): CA 65.282 65.282 64.910 0.372 RESID 26 (P): CB 31.904 31.904 31.921 -0.017 RESID 27 (A): HA 4.108 4.108 4.310 -0.202 RESID 27 (A): CA 53.743 53.743 53.634 0.109 RESID 27 (A): CB 17.939 17.939 18.515 -0.576 RESID 27 (A): H 8.685 8.685 8.505 0.180 RESID 28 (Y): HA 4.119 4.119 4.715 -0.596 RESID 28 (Y): CA 51.764 51.764 59.949 -8.185 RESID 28 (Y): CB 41.164 41.164 40.237 0.927 RESID 28 (Y): H 7.708 7.708 7.542 0.166 RESID 29 (C): HA 4.521 4.521 4.568 -0.047 RESID 29 (C): CA 54.982 54.982 59.950 -4.968 RESID 29 (C): CB 43.058 43.058 28.765 14.293 RESID 29 (C): H 8.470 8.470 8.213 0.257 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.232 ----- 0.411 RESID 4 (Q): ----- -0.169 ----- 0.703 0.273 0.019 RESID 5 (C): ----- 0.247 ----- -4.750 14.249 -0.552 RESID 6 (Y): ----- 0.158 ----- 0.540 0.247 0.168 RESID 7 (R): ----- -0.301 ----- -0.135 -1.143 -0.255 RESID 8 (G): ----- ----- ----- 0.097 ----- -0.217 RESID 9 (R): ----- 0.057 ----- -0.557 0.133 -0.028 RESID 10 (C): ----- 0.022 ----- -3.516 16.836 -0.135 RESID 11 (S): ----- 0.002 ----- -0.168 -0.986 0.177 RESID 12 (G): ----- ----- ----- 0.860 ----- -0.291 RESID 13 (G): ----- ----- ----- -0.129 ----- 0.530 RESID 14 (L): ----- -0.175 ----- 0.003 -1.710 -0.593 RESID 15 (C): ----- -0.355 ----- -4.237 20.474 0.547 RESID 16 (C): ----- 0.035 ----- -2.494 14.826 -0.094 RESID 17 (S): ----- 0.554 ----- -0.586 1.640 1.213 RESID 18 (K): ----- -0.073 ----- -0.155 -0.864 0.120 RESID 19 (Y): ----- 0.007 ----- -0.975 -0.386 -0.188 RESID 20 (G): ----- ----- ----- 1.046 ----- 0.169 RESID 21 (Y): ----- -0.331 ----- 0.776 2.662 -0.360 RESID 22 (C): ----- 0.061 ----- -4.766 15.718 0.069 RESID 23 (G): ----- ----- ----- -0.316 ----- 0.006 RESID 24 (S): ----- 0.400 ----- 0.233 1.437 -0.022 RESID 25 (G): ----- ----- ----- 0.266 ----- -0.070 RESID 26 (P): ----- -0.155 ----- 0.372 -0.017 ----- RESID 27 (A): ----- -0.202 ----- 0.109 -0.576 0.180 RESID 28 (Y): ----- -0.596 ----- -8.185 0.927 0.166 RESID 29 (C): ----- -0.047 ----- -4.968 14.293 0.257 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: 35 Average Difference: 0.044 +/- 0.449 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: 2.529 ppm Count: 28 Average Difference: 1.130 +/- 2.304 ppm DATA CS_STAT_INFO CB RMS: 8.720 ppm Count: 21 Average Difference: -4.632 +/- 7.570 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 27 Average Difference: -0.029 +/- 0.376 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.197 4.197 4.434 -0.237 RESID 2 (A): CA 52.165 52.165 53.018 -0.853 RESID 2 (A): CB 19.023 19.023 19.710 -0.687 RESID 2 (A): H 8.200 8.200 8.519 -0.319 RESID 3 (G): CA 44.833 44.833 45.211 -0.378 RESID 3 (G): H 8.540 8.540 7.906 0.634 RESID 4 (Q): HA 4.442 4.442 5.053 -0.611 RESID 4 (Q): CA 55.826 55.826 55.208 0.618 RESID 4 (Q): CB 30.318 30.318 30.525 -0.207 RESID 4 (Q): H 8.298 8.298 8.310 -0.012 RESID 5 (C): HA 4.378 4.378 4.251 0.127 RESID 5 (C): CA 54.848 54.848 59.457 -4.609 RESID 5 (C): CB 41.396 41.396 26.925 14.471 RESID 5 (C): H 7.699 7.699 8.381 -0.682 RESID 6 (Y): HA 4.713 4.713 4.605 0.108 RESID 6 (Y): CA 57.097 57.097 56.292 0.805 RESID 6 (Y): CB 38.913 38.913 39.108 -0.195 RESID 6 (Y): H 8.716 8.716 8.515 0.201 RESID 7 (R): HA 3.641 3.641 3.927 -0.286 RESID 7 (R): CA 56.630 56.630 56.862 -0.232 RESID 7 (R): CB 27.555 27.555 29.355 -1.800 RESID 7 (R): H 9.072 9.072 9.320 -0.248 RESID 8 (G): CA 45.227 45.227 45.289 -0.062 RESID 8 (G): H 8.249 8.249 8.478 -0.229 RESID 9 (R): HA 4.713 4.713 4.639 0.074 RESID 9 (R): CA 54.864 54.864 54.976 -0.112 RESID 9 (R): CB 33.260 33.260 33.508 -0.249 RESID 9 (R): H 7.816 7.816 7.801 0.015 RESID 10 (C): HA 4.986 4.986 4.873 0.113 RESID 10 (C): CA 54.466 54.466 58.238 -3.772 RESID 10 (C): CB 46.281 46.281 29.047 17.234 RESID 10 (C): H 8.618 8.618 8.793 -0.175 RESID 11 (S): HA 4.597 4.597 4.484 0.113 RESID 11 (S): CA 57.879 57.879 58.304 -0.425 RESID 11 (S): CB 64.063 64.063 63.893 0.170 RESID 11 (S): H 8.610 8.610 8.409 0.201 RESID 12 (G): CA 46.644 46.644 45.646 0.998 RESID 12 (G): H 8.618 8.618 8.816 -0.198 RESID 13 (G): CA 44.986 44.986 44.818 0.168 RESID 13 (G): H 8.620 8.620 8.050 0.570 RESID 14 (L): HA 4.283 4.283 4.668 -0.385 RESID 14 (L): CA 54.306 54.306 53.823 0.483 RESID 14 (L): CB 42.029 42.029 44.309 -2.280 RESID 14 (L): H 7.063 7.063 7.842 -0.779 RESID 15 (C): HA 4.442 4.442 4.785 -0.343 RESID 15 (C): CA 54.052 54.052 58.294 -4.242 RESID 15 (C): CB 50.309 50.309 31.023 19.286 RESID 15 (C): H 9.046 9.046 8.653 0.393 RESID 16 (C): HA 4.800 4.800 4.733 0.067 RESID 16 (C): CA 55.835 55.835 58.221 -2.386 RESID 16 (C): CB 41.284 41.284 26.327 14.957 RESID 16 (C): H 8.685 8.685 8.762 -0.077 RESID 17 (S): HA 4.892 4.892 4.386 0.506 RESID 17 (S): CA 57.178 57.178 57.782 -0.604 RESID 17 (S): CB 66.501 66.501 64.930 1.571 RESID 17 (S): H 9.830 9.830 8.589 1.241 RESID 18 (K): HA 4.021 4.021 4.110 -0.089 RESID 18 (K): CA 57.853 57.853 58.194 -0.341 RESID 18 (K): CB 31.323 31.323 32.221 -0.898 RESID 18 (K): H 8.916 8.916 8.850 0.066 RESID 19 (Y): HA 4.627 4.627 4.439 0.188 RESID 19 (Y): CA 56.866 56.866 58.075 -1.209 RESID 19 (Y): CB 38.390 38.390 38.663 -0.273 RESID 19 (Y): H 7.406 7.406 7.610 -0.204 RESID 20 (G): CA 46.476 46.476 45.298 1.178 RESID 20 (G): H 7.960 7.960 7.662 0.298 RESID 21 (Y): HA 5.067 5.067 5.459 -0.392 RESID 21 (Y): CA 57.097 57.097 55.827 1.270 RESID 21 (Y): CB 42.270 42.270 39.463 2.807 RESID 21 (Y): H 7.518 7.518 7.613 -0.095 RESID 22 (C): HA 5.564 5.564 5.518 0.046 RESID 22 (C): CA 54.074 54.074 58.947 -4.872 RESID 22 (C): CB 43.146 43.146 27.607 15.539 RESID 22 (C): H 8.725 8.725 8.745 -0.020 RESID 23 (G): CA 45.008 45.008 45.528 -0.520 RESID 23 (G): H 8.751 8.751 8.696 0.055 RESID 24 (S): HA 5.091 5.091 4.712 0.379 RESID 24 (S): CA 56.600 56.600 55.908 0.692 RESID 24 (S): CB 65.722 65.722 64.910 0.812 RESID 24 (S): H 7.967 7.967 7.941 0.026 RESID 25 (G): CA 44.720 44.720 44.472 0.248 RESID 25 (G): H 8.271 8.271 8.195 0.076 RESID 26 (P): HA 4.290 4.290 4.451 -0.161 RESID 26 (P): CA 65.282 65.282 64.903 0.379 RESID 26 (P): CB 31.904 31.904 31.921 -0.017 RESID 27 (A): HA 4.108 4.108 4.304 -0.196 RESID 27 (A): CA 53.743 53.743 53.639 0.104 RESID 27 (A): CB 17.939 17.939 18.487 -0.548 RESID 27 (A): H 8.685 8.685 8.508 0.177 RESID 28 (Y): HA 4.119 4.119 4.724 -0.605 RESID 28 (Y): CA 51.764 51.764 59.999 -8.235 RESID 28 (Y): CB 41.164 41.164 40.243 0.921 RESID 28 (Y): H 7.708 7.708 7.549 0.159 RESID 29 (C): HA 4.521 4.521 4.604 -0.083 RESID 29 (C): CA 54.982 54.982 59.607 -4.625 RESID 29 (C): CB 43.058 43.058 28.676 14.382 RESID 29 (C): H 8.470 8.470 8.256 0.214 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.378 ----- 0.634 RESID 4 (Q): ----- -0.611 ----- 0.618 -0.207 -0.012 RESID 5 (C): ----- 0.127 ----- -4.609 14.471 -0.682 RESID 6 (Y): ----- 0.108 ----- 0.805 -0.195 0.201 RESID 7 (R): ----- -0.286 ----- -0.232 -1.800 -0.248 RESID 8 (G): ----- ----- ----- -0.062 ----- -0.229 RESID 9 (R): ----- 0.074 ----- -0.112 -0.249 0.015 RESID 10 (C): ----- 0.113 ----- -3.772 17.234 -0.175 RESID 11 (S): ----- 0.113 ----- -0.425 0.170 0.201 RESID 12 (G): ----- ----- ----- 0.998 ----- -0.198 RESID 13 (G): ----- ----- ----- 0.168 ----- 0.570 RESID 14 (L): ----- -0.385 ----- 0.483 -2.280 -0.779 RESID 15 (C): ----- -0.343 ----- -4.242 19.286 0.393 RESID 16 (C): ----- 0.067 ----- -2.386 14.957 -0.077 RESID 17 (S): ----- 0.506 ----- -0.604 1.571 1.241 RESID 18 (K): ----- -0.089 ----- -0.341 -0.898 0.066 RESID 19 (Y): ----- 0.188 ----- -1.209 -0.273 -0.204 RESID 20 (G): ----- ----- ----- 1.178 ----- 0.298 RESID 21 (Y): ----- -0.392 ----- 1.270 2.807 -0.095 RESID 22 (C): ----- 0.046 ----- -4.872 15.539 -0.020 RESID 23 (G): ----- ----- ----- -0.520 ----- 0.055 RESID 24 (S): ----- 0.379 ----- 0.692 0.812 0.026 RESID 25 (G): ----- ----- ----- 0.248 ----- 0.076 RESID 26 (P): ----- -0.161 ----- 0.379 -0.017 ----- RESID 27 (A): ----- -0.196 ----- 0.104 -0.548 0.177 RESID 28 (Y): ----- -0.605 ----- -8.235 0.921 0.159 RESID 29 (C): ----- -0.083 ----- -4.625 14.382 0.214 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 35 Average Difference: 0.055 +/- 0.444 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: 2.546 ppm Count: 28 Average Difference: 1.091 +/- 2.342 ppm DATA CS_STAT_INFO CB RMS: 8.653 ppm Count: 21 Average Difference: -4.524 +/- 7.559 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 27 Average Difference: -0.048 +/- 0.395 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.197 4.197 4.476 -0.279 RESID 2 (A): CA 52.165 52.165 52.938 -0.773 RESID 2 (A): CB 19.023 19.023 19.549 -0.526 RESID 2 (A): H 8.200 8.200 8.682 -0.482 RESID 3 (G): CA 44.833 44.833 45.017 -0.184 RESID 3 (G): H 8.540 8.540 8.072 0.468 RESID 4 (Q): HA 4.442 4.442 5.164 -0.722 RESID 4 (Q): CA 55.826 55.826 55.434 0.392 RESID 4 (Q): CB 30.318 30.318 30.190 0.128 RESID 4 (Q): H 8.298 8.298 8.519 -0.221 RESID 5 (C): HA 4.378 4.378 4.575 -0.197 RESID 5 (C): CA 54.848 54.848 59.772 -4.924 RESID 5 (C): CB 41.396 41.396 27.112 14.284 RESID 5 (C): H 7.699 7.699 8.588 -0.889 RESID 6 (Y): HA 4.713 4.713 4.557 0.156 RESID 6 (Y): CA 57.097 57.097 56.995 0.102 RESID 6 (Y): CB 38.913 38.913 39.431 -0.518 RESID 6 (Y): H 8.716 8.716 8.823 -0.107 RESID 7 (R): HA 3.641 3.641 3.773 -0.132 RESID 7 (R): CA 56.630 56.630 56.573 0.057 RESID 7 (R): CB 27.555 27.555 28.496 -0.941 RESID 7 (R): H 9.072 9.072 8.955 0.117 RESID 8 (G): CA 45.227 45.227 45.122 0.105 RESID 8 (G): H 8.249 8.249 8.491 -0.242 RESID 9 (R): HA 4.713 4.713 4.656 0.057 RESID 9 (R): CA 54.864 54.864 55.498 -0.634 RESID 9 (R): CB 33.260 33.260 33.163 0.097 RESID 9 (R): H 7.816 7.816 7.820 -0.004 RESID 10 (C): HA 4.986 4.986 4.895 0.091 RESID 10 (C): CA 54.466 54.466 58.146 -3.680 RESID 10 (C): CB 46.281 46.281 29.165 17.116 RESID 10 (C): H 8.618 8.618 8.778 -0.160 RESID 11 (S): HA 4.597 4.597 4.452 0.145 RESID 11 (S): CA 57.879 57.879 58.593 -0.714 RESID 11 (S): CB 64.063 64.063 64.125 -0.062 RESID 11 (S): H 8.610 8.610 8.589 0.021 RESID 12 (G): CA 46.644 46.644 45.962 0.682 RESID 12 (G): H 8.618 8.618 8.828 -0.210 RESID 13 (G): CA 44.986 44.986 44.786 0.200 RESID 13 (G): H 8.620 8.620 8.071 0.549 RESID 14 (L): HA 4.283 4.283 4.592 -0.309 RESID 14 (L): CA 54.306 54.306 53.892 0.414 RESID 14 (L): CB 42.029 42.029 44.402 -2.373 RESID 14 (L): H 7.063 7.063 8.048 -0.985 RESID 15 (C): HA 4.442 4.442 4.804 -0.362 RESID 15 (C): CA 54.052 54.052 58.264 -4.212 RESID 15 (C): CB 50.309 50.309 30.416 19.892 RESID 15 (C): H 9.046 9.046 8.605 0.441 RESID 16 (C): HA 4.800 4.800 4.799 0.001 RESID 16 (C): CA 55.835 55.835 58.054 -2.219 RESID 16 (C): CB 41.284 41.284 26.356 14.928 RESID 16 (C): H 8.685 8.685 8.688 -0.003 RESID 17 (S): HA 4.892 4.892 4.350 0.542 RESID 17 (S): CA 57.178 57.178 57.805 -0.627 RESID 17 (S): CB 66.501 66.501 64.889 1.612 RESID 17 (S): H 9.830 9.830 8.656 1.174 RESID 18 (K): HA 4.021 4.021 4.082 -0.061 RESID 18 (K): CA 57.853 57.853 58.018 -0.165 RESID 18 (K): CB 31.323 31.323 32.226 -0.903 RESID 18 (K): H 8.916 8.916 8.841 0.075 RESID 19 (Y): HA 4.627 4.627 4.439 0.188 RESID 19 (Y): CA 56.866 56.866 57.969 -1.103 RESID 19 (Y): CB 38.390 38.390 38.706 -0.316 RESID 19 (Y): H 7.406 7.406 7.551 -0.145 RESID 20 (G): CA 46.476 46.476 45.339 1.137 RESID 20 (G): H 7.960 7.960 7.655 0.305 RESID 21 (Y): HA 5.067 5.067 5.569 -0.502 RESID 21 (Y): CA 57.097 57.097 55.498 1.599 RESID 21 (Y): CB 42.270 42.270 39.318 2.953 RESID 21 (Y): H 7.518 7.518 7.592 -0.074 RESID 22 (C): HA 5.564 5.564 5.539 0.025 RESID 22 (C): CA 54.074 54.074 58.728 -4.654 RESID 22 (C): CB 43.146 43.146 27.537 15.609 RESID 22 (C): H 8.725 8.725 8.716 0.009 RESID 23 (G): CA 45.008 45.008 45.367 -0.359 RESID 23 (G): H 8.751 8.751 8.733 0.018 RESID 24 (S): HA 5.091 5.091 4.707 0.384 RESID 24 (S): CA 56.600 56.600 56.175 0.425 RESID 24 (S): CB 65.722 65.722 64.276 1.446 RESID 24 (S): H 7.967 7.967 7.972 -0.005 RESID 25 (G): CA 44.720 44.720 44.442 0.278 RESID 25 (G): H 8.271 8.271 8.317 -0.046 RESID 26 (P): HA 4.290 4.290 4.453 -0.163 RESID 26 (P): CA 65.282 65.282 64.905 0.377 RESID 26 (P): CB 31.904 31.904 31.922 -0.018 RESID 27 (A): HA 4.108 4.108 4.330 -0.222 RESID 27 (A): CA 53.743 53.743 53.646 0.097 RESID 27 (A): CB 17.939 17.939 18.526 -0.587 RESID 27 (A): H 8.685 8.685 8.500 0.185 RESID 28 (Y): HA 4.119 4.119 4.732 -0.613 RESID 28 (Y): CA 51.764 51.764 59.983 -8.219 RESID 28 (Y): CB 41.164 41.164 40.233 0.931 RESID 28 (Y): H 7.708 7.708 7.555 0.153 RESID 29 (C): HA 4.521 4.521 4.609 -0.088 RESID 29 (C): CA 54.982 54.982 59.639 -4.657 RESID 29 (C): CB 43.058 43.058 28.692 14.366 RESID 29 (C): H 8.470 8.470 8.261 0.209 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.184 ----- 0.468 RESID 4 (Q): ----- -0.722 ----- 0.392 0.128 -0.221 RESID 5 (C): ----- -0.197 ----- -4.924 14.284 -0.889 RESID 6 (Y): ----- 0.156 ----- 0.102 -0.518 -0.107 RESID 7 (R): ----- -0.132 ----- 0.057 -0.941 0.117 RESID 8 (G): ----- ----- ----- 0.105 ----- -0.242 RESID 9 (R): ----- 0.057 ----- -0.634 0.097 -0.004 RESID 10 (C): ----- 0.091 ----- -3.680 17.116 -0.160 RESID 11 (S): ----- 0.145 ----- -0.714 -0.062 0.021 RESID 12 (G): ----- ----- ----- 0.682 ----- -0.210 RESID 13 (G): ----- ----- ----- 0.200 ----- 0.549 RESID 14 (L): ----- -0.309 ----- 0.414 -2.373 -0.985 RESID 15 (C): ----- -0.362 ----- -4.212 19.892 0.441 RESID 16 (C): ----- 0.001 ----- -2.219 14.928 -0.003 RESID 17 (S): ----- 0.542 ----- -0.627 1.612 1.174 RESID 18 (K): ----- -0.061 ----- -0.165 -0.903 0.075 RESID 19 (Y): ----- 0.188 ----- -1.103 -0.316 -0.145 RESID 20 (G): ----- ----- ----- 1.137 ----- 0.305 RESID 21 (Y): ----- -0.502 ----- 1.599 2.953 -0.074 RESID 22 (C): ----- 0.025 ----- -4.654 15.609 0.009 RESID 23 (G): ----- ----- ----- -0.359 ----- 0.018 RESID 24 (S): ----- 0.384 ----- 0.425 1.446 -0.005 RESID 25 (G): ----- ----- ----- 0.278 ----- -0.046 RESID 26 (P): ----- -0.163 ----- 0.377 -0.018 ----- RESID 27 (A): ----- -0.222 ----- 0.097 -0.587 0.185 RESID 28 (Y): ----- -0.613 ----- -8.219 0.931 0.153 RESID 29 (C): ----- -0.088 ----- -4.657 14.366 0.209 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 35 Average Difference: 0.069 +/- 0.469 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: 2.534 ppm Count: 28 Average Difference: 1.116 +/- 2.316 ppm DATA CS_STAT_INFO CB RMS: 8.697 ppm Count: 21 Average Difference: -4.625 +/- 7.547 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 27 Average Difference: -0.006 +/- 0.417 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.197 4.197 4.512 -0.315 RESID 2 (A): CA 52.165 52.165 52.323 -0.158 RESID 2 (A): CB 19.023 19.023 19.644 -0.621 RESID 2 (A): H 8.200 8.200 8.204 -0.004 RESID 3 (G): CA 44.833 44.833 44.643 0.190 RESID 3 (G): H 8.540 8.540 8.016 0.524 RESID 4 (Q): HA 4.442 4.442 5.056 -0.614 RESID 4 (Q): CA 55.826 55.826 55.784 0.042 RESID 4 (Q): CB 30.318 30.318 30.616 -0.298 RESID 4 (Q): H 8.298 8.298 8.558 -0.260 RESID 5 (C): HA 4.378 4.378 4.574 -0.196 RESID 5 (C): CA 54.848 54.848 59.638 -4.790 RESID 5 (C): CB 41.396 41.396 26.867 14.529 RESID 5 (C): H 7.699 7.699 8.546 -0.847 RESID 6 (Y): HA 4.713 4.713 4.589 0.124 RESID 6 (Y): CA 57.097 57.097 56.689 0.408 RESID 6 (Y): CB 38.913 38.913 39.615 -0.702 RESID 6 (Y): H 8.716 8.716 9.036 -0.320 RESID 7 (R): HA 3.641 3.641 3.788 -0.147 RESID 7 (R): CA 56.630 56.630 56.623 0.007 RESID 7 (R): CB 27.555 27.555 28.616 -1.062 RESID 7 (R): H 9.072 9.072 9.213 -0.141 RESID 8 (G): CA 45.227 45.227 44.999 0.228 RESID 8 (G): H 8.249 8.249 8.467 -0.218 RESID 9 (R): HA 4.713 4.713 4.682 0.031 RESID 9 (R): CA 54.864 54.864 55.102 -0.238 RESID 9 (R): CB 33.260 33.260 33.228 0.032 RESID 9 (R): H 7.816 7.816 7.851 -0.035 RESID 10 (C): HA 4.986 4.986 4.906 0.080 RESID 10 (C): CA 54.466 54.466 58.249 -3.783 RESID 10 (C): CB 46.281 46.281 29.530 16.751 RESID 10 (C): H 8.618 8.618 8.546 0.072 RESID 11 (S): HA 4.597 4.597 4.681 -0.084 RESID 11 (S): CA 57.879 57.879 58.477 -0.598 RESID 11 (S): CB 64.063 64.063 64.383 -0.320 RESID 11 (S): H 8.610 8.610 8.376 0.234 RESID 12 (G): CA 46.644 46.644 46.792 -0.148 RESID 12 (G): H 8.618 8.618 8.761 -0.143 RESID 13 (G): CA 44.986 44.986 44.313 0.673 RESID 13 (G): H 8.620 8.620 8.301 0.319 RESID 14 (L): HA 4.283 4.283 4.388 -0.105 RESID 14 (L): CA 54.306 54.306 55.106 -0.800 RESID 14 (L): CB 42.029 42.029 43.347 -1.318 RESID 14 (L): H 7.063 7.063 7.821 -0.758 RESID 15 (C): HA 4.442 4.442 4.794 -0.352 RESID 15 (C): CA 54.052 54.052 58.269 -4.217 RESID 15 (C): CB 50.309 50.309 30.143 20.166 RESID 15 (C): H 9.046 9.046 8.513 0.533 RESID 16 (C): HA 4.800 4.800 4.859 -0.059 RESID 16 (C): CA 55.835 55.835 58.045 -2.210 RESID 16 (C): CB 41.284 41.284 26.640 14.644 RESID 16 (C): H 8.685 8.685 8.692 -0.007 RESID 17 (S): HA 4.892 4.892 4.416 0.476 RESID 17 (S): CA 57.178 57.178 57.931 -0.753 RESID 17 (S): CB 66.501 66.501 64.952 1.549 RESID 17 (S): H 9.830 9.830 8.707 1.123 RESID 18 (K): HA 4.021 4.021 4.118 -0.097 RESID 18 (K): CA 57.853 57.853 58.319 -0.466 RESID 18 (K): CB 31.323 31.323 31.761 -0.438 RESID 18 (K): H 8.916 8.916 8.799 0.117 RESID 19 (Y): HA 4.627 4.627 4.441 0.186 RESID 19 (Y): CA 56.866 56.866 57.944 -1.077 RESID 19 (Y): CB 38.390 38.390 38.423 -0.033 RESID 19 (Y): H 7.406 7.406 7.586 -0.180 RESID 20 (G): CA 46.476 46.476 45.297 1.179 RESID 20 (G): H 7.960 7.960 7.646 0.314 RESID 21 (Y): HA 5.067 5.067 5.439 -0.372 RESID 21 (Y): CA 57.097 57.097 55.666 1.431 RESID 21 (Y): CB 42.270 42.270 39.134 3.136 RESID 21 (Y): H 7.518 7.518 7.586 -0.068 RESID 22 (C): HA 5.564 5.564 5.557 0.007 RESID 22 (C): CA 54.074 54.074 58.922 -4.848 RESID 22 (C): CB 43.146 43.146 27.782 15.364 RESID 22 (C): H 8.725 8.725 8.700 0.025 RESID 23 (G): CA 45.008 45.008 45.450 -0.442 RESID 23 (G): H 8.751 8.751 8.705 0.046 RESID 24 (S): HA 5.091 5.091 4.713 0.378 RESID 24 (S): CA 56.600 56.600 55.854 0.746 RESID 24 (S): CB 65.722 65.722 64.906 0.816 RESID 24 (S): H 7.967 7.967 7.944 0.023 RESID 25 (G): CA 44.720 44.720 44.489 0.231 RESID 25 (G): H 8.271 8.271 8.196 0.075 RESID 26 (P): HA 4.290 4.290 4.453 -0.163 RESID 26 (P): CA 65.282 65.282 64.900 0.382 RESID 26 (P): CB 31.904 31.904 31.917 -0.013 RESID 27 (A): HA 4.108 4.108 4.314 -0.206 RESID 27 (A): CA 53.743 53.743 53.628 0.115 RESID 27 (A): CB 17.939 17.939 18.347 -0.408 RESID 27 (A): H 8.685 8.685 8.466 0.219 RESID 28 (Y): HA 4.119 4.119 4.692 -0.573 RESID 28 (Y): CA 51.764 51.764 59.940 -8.176 RESID 28 (Y): CB 41.164 41.164 40.724 0.440 RESID 28 (Y): H 7.708 7.708 7.537 0.171 RESID 29 (C): HA 4.521 4.521 4.606 -0.085 RESID 29 (C): CA 54.982 54.982 59.658 -4.676 RESID 29 (C): CB 43.058 43.058 28.679 14.379 RESID 29 (C): H 8.470 8.470 8.265 0.205 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.190 ----- 0.524 RESID 4 (Q): ----- -0.614 ----- 0.042 -0.298 -0.260 RESID 5 (C): ----- -0.196 ----- -4.790 14.529 -0.847 RESID 6 (Y): ----- 0.124 ----- 0.408 -0.702 -0.320 RESID 7 (R): ----- -0.147 ----- 0.007 -1.062 -0.141 RESID 8 (G): ----- ----- ----- 0.228 ----- -0.218 RESID 9 (R): ----- 0.031 ----- -0.238 0.032 -0.035 RESID 10 (C): ----- 0.080 ----- -3.783 16.751 0.072 RESID 11 (S): ----- -0.084 ----- -0.598 -0.320 0.234 RESID 12 (G): ----- ----- ----- -0.148 ----- -0.143 RESID 13 (G): ----- ----- ----- 0.673 ----- 0.319 RESID 14 (L): ----- -0.105 ----- -0.800 -1.318 -0.758 RESID 15 (C): ----- -0.352 ----- -4.217 20.166 0.533 RESID 16 (C): ----- -0.059 ----- -2.210 14.644 -0.007 RESID 17 (S): ----- 0.476 ----- -0.753 1.549 1.123 RESID 18 (K): ----- -0.097 ----- -0.466 -0.438 0.117 RESID 19 (Y): ----- 0.186 ----- -1.077 -0.033 -0.180 RESID 20 (G): ----- ----- ----- 1.179 ----- 0.314 RESID 21 (Y): ----- -0.372 ----- 1.431 3.136 -0.068 RESID 22 (C): ----- 0.007 ----- -4.848 15.364 0.025 RESID 23 (G): ----- ----- ----- -0.442 ----- 0.046 RESID 24 (S): ----- 0.378 ----- 0.746 0.816 0.023 RESID 25 (G): ----- ----- ----- 0.231 ----- 0.075 RESID 26 (P): ----- -0.163 ----- 0.382 -0.013 ----- RESID 27 (A): ----- -0.206 ----- 0.115 -0.408 0.219 RESID 28 (Y): ----- -0.573 ----- -8.176 0.440 0.171 RESID 29 (C): ----- -0.085 ----- -4.676 14.379 0.205 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 35 Average Difference: 0.076 +/- 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: 2.538 ppm Count: 28 Average Difference: 1.134 +/- 2.312 ppm DATA CS_STAT_INFO CB RMS: 8.655 ppm Count: 21 Average Difference: -4.600 +/- 7.512 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 27 Average Difference: -0.038 +/- 0.381 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.197 4.197 4.430 -0.233 RESID 2 (A): CA 52.165 52.165 52.321 -0.156 RESID 2 (A): CB 19.023 19.023 19.799 -0.775 RESID 2 (A): H 8.200 8.200 8.649 -0.449 RESID 3 (G): CA 44.833 44.833 44.701 0.132 RESID 3 (G): H 8.540 8.540 7.612 0.928 RESID 4 (Q): HA 4.442 4.442 5.162 -0.720 RESID 4 (Q): CA 55.826 55.826 55.560 0.266 RESID 4 (Q): CB 30.318 30.318 30.333 -0.015 RESID 4 (Q): H 8.298 8.298 8.541 -0.243 RESID 5 (C): HA 4.378 4.378 4.540 -0.162 RESID 5 (C): CA 54.848 54.848 59.161 -4.313 RESID 5 (C): CB 41.396 41.396 27.911 13.485 RESID 5 (C): H 7.699 7.699 8.362 -0.663 RESID 6 (Y): HA 4.713 4.713 4.634 0.079 RESID 6 (Y): CA 57.097 57.097 57.379 -0.282 RESID 6 (Y): CB 38.913 38.913 40.407 -1.494 RESID 6 (Y): H 8.716 8.716 8.670 0.046 RESID 7 (R): HA 3.641 3.641 3.912 -0.271 RESID 7 (R): CA 56.630 56.630 57.011 -0.381 RESID 7 (R): CB 27.555 27.555 29.500 -1.944 RESID 7 (R): H 9.072 9.072 9.356 -0.284 RESID 8 (G): CA 45.227 45.227 45.252 -0.025 RESID 8 (G): H 8.249 8.249 8.553 -0.304 RESID 9 (R): HA 4.713 4.713 4.656 0.057 RESID 9 (R): CA 54.864 54.864 55.526 -0.662 RESID 9 (R): CB 33.260 33.260 33.552 -0.292 RESID 9 (R): H 7.816 7.816 7.823 -0.007 RESID 10 (C): HA 4.986 4.986 5.016 -0.030 RESID 10 (C): CA 54.466 54.466 57.792 -3.326 RESID 10 (C): CB 46.281 46.281 29.166 17.115 RESID 10 (C): H 8.618 8.618 8.877 -0.259 RESID 11 (S): HA 4.597 4.597 4.555 0.042 RESID 11 (S): CA 57.879 57.879 57.927 -0.048 RESID 11 (S): CB 64.063 64.063 65.266 -1.203 RESID 11 (S): H 8.610 8.610 8.373 0.237 RESID 12 (G): CA 46.644 46.644 45.434 1.210 RESID 12 (G): H 8.618 8.618 8.984 -0.366 RESID 13 (G): CA 44.986 44.986 45.080 -0.094 RESID 13 (G): H 8.620 8.620 8.070 0.550 RESID 14 (L): HA 4.283 4.283 4.521 -0.238 RESID 14 (L): CA 54.306 54.306 53.993 0.313 RESID 14 (L): CB 42.029 42.029 44.063 -2.034 RESID 14 (L): H 7.063 7.063 7.654 -0.591 RESID 15 (C): HA 4.442 4.442 4.815 -0.373 RESID 15 (C): CA 54.052 54.052 58.302 -4.250 RESID 15 (C): CB 50.309 50.309 29.613 20.696 RESID 15 (C): H 9.046 9.046 8.514 0.532 RESID 16 (C): HA 4.800 4.800 4.766 0.034 RESID 16 (C): CA 55.835 55.835 58.352 -2.517 RESID 16 (C): CB 41.284 41.284 26.453 14.831 RESID 16 (C): H 8.685 8.685 8.807 -0.122 RESID 17 (S): HA 4.892 4.892 4.399 0.493 RESID 17 (S): CA 57.178 57.178 57.806 -0.628 RESID 17 (S): CB 66.501 66.501 64.931 1.570 RESID 17 (S): H 9.830 9.830 8.677 1.153 RESID 18 (K): HA 4.021 4.021 4.184 -0.163 RESID 18 (K): CA 57.853 57.853 57.774 0.079 RESID 18 (K): CB 31.323 31.323 31.790 -0.467 RESID 18 (K): H 8.916 8.916 8.885 0.031 RESID 19 (Y): HA 4.627 4.627 4.357 0.270 RESID 19 (Y): CA 56.866 56.866 58.019 -1.153 RESID 19 (Y): CB 38.390 38.390 38.426 -0.036 RESID 19 (Y): H 7.406 7.406 7.603 -0.197 RESID 20 (G): CA 46.476 46.476 45.245 1.231 RESID 20 (G): H 7.960 7.960 7.640 0.320 RESID 21 (Y): HA 5.067 5.067 5.592 -0.525 RESID 21 (Y): CA 57.097 57.097 55.089 2.008 RESID 21 (Y): CB 42.270 42.270 39.172 3.098 RESID 21 (Y): H 7.518 7.518 7.566 -0.048 RESID 22 (C): HA 5.564 5.564 5.515 0.049 RESID 22 (C): CA 54.074 54.074 58.865 -4.791 RESID 22 (C): CB 43.146 43.146 27.676 15.470 RESID 22 (C): H 8.725 8.725 8.713 0.012 RESID 23 (G): CA 45.008 45.008 45.150 -0.142 RESID 23 (G): H 8.751 8.751 8.697 0.054 RESID 24 (S): HA 5.091 5.091 4.700 0.391 RESID 24 (S): CA 56.600 56.600 56.368 0.231 RESID 24 (S): CB 65.722 65.722 64.298 1.424 RESID 24 (S): H 7.967 7.967 7.983 -0.016 RESID 25 (G): CA 44.720 44.720 44.468 0.252 RESID 25 (G): H 8.271 8.271 8.357 -0.086 RESID 26 (P): HA 4.290 4.290 4.452 -0.162 RESID 26 (P): CA 65.282 65.282 64.901 0.381 RESID 26 (P): CB 31.904 31.904 31.910 -0.006 RESID 27 (A): HA 4.108 4.108 4.300 -0.192 RESID 27 (A): CA 53.743 53.743 53.684 0.059 RESID 27 (A): CB 17.939 17.939 18.482 -0.543 RESID 27 (A): H 8.685 8.685 8.513 0.172 RESID 28 (Y): HA 4.119 4.119 4.735 -0.616 RESID 28 (Y): CA 51.764 51.764 59.937 -8.173 RESID 28 (Y): CB 41.164 41.164 40.292 0.872 RESID 28 (Y): H 7.708 7.708 7.550 0.158 RESID 29 (C): HA 4.521 4.521 4.606 -0.085 RESID 29 (C): CA 54.982 54.982 59.587 -4.606 RESID 29 (C): CB 43.058 43.058 28.597 14.461 RESID 29 (C): H 8.470 8.470 8.280 0.190 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.132 ----- 0.928 RESID 4 (Q): ----- -0.720 ----- 0.266 -0.015 -0.243 RESID 5 (C): ----- -0.162 ----- -4.313 13.485 -0.663 RESID 6 (Y): ----- 0.079 ----- -0.282 -1.494 0.046 RESID 7 (R): ----- -0.271 ----- -0.381 -1.944 -0.284 RESID 8 (G): ----- ----- ----- -0.025 ----- -0.304 RESID 9 (R): ----- 0.057 ----- -0.662 -0.292 -0.007 RESID 10 (C): ----- -0.030 ----- -3.326 17.115 -0.259 RESID 11 (S): ----- 0.042 ----- -0.048 -1.203 0.237 RESID 12 (G): ----- ----- ----- 1.210 ----- -0.366 RESID 13 (G): ----- ----- ----- -0.094 ----- 0.550 RESID 14 (L): ----- -0.238 ----- 0.313 -2.034 -0.591 RESID 15 (C): ----- -0.373 ----- -4.250 20.696 0.532 RESID 16 (C): ----- 0.034 ----- -2.517 14.831 -0.122 RESID 17 (S): ----- 0.493 ----- -0.628 1.570 1.153 RESID 18 (K): ----- -0.163 ----- 0.079 -0.467 0.031 RESID 19 (Y): ----- 0.270 ----- -1.153 -0.036 -0.197 RESID 20 (G): ----- ----- ----- 1.231 ----- 0.320 RESID 21 (Y): ----- -0.525 ----- 2.008 3.098 -0.048 RESID 22 (C): ----- 0.049 ----- -4.791 15.470 0.012 RESID 23 (G): ----- ----- ----- -0.142 ----- 0.054 RESID 24 (S): ----- 0.391 ----- 0.231 1.424 -0.016 RESID 25 (G): ----- ----- ----- 0.252 ----- -0.086 RESID 26 (P): ----- -0.162 ----- 0.381 -0.006 ----- RESID 27 (A): ----- -0.192 ----- 0.059 -0.543 0.172 RESID 28 (Y): ----- -0.616 ----- -8.173 0.872 0.158 RESID 29 (C): ----- -0.085 ----- -4.606 14.461 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: 0.465 ppm Count: 35 Average Difference: 0.055 +/- 0.469 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: 2.500 ppm Count: 28 Average Difference: 1.049 +/- 2.310 ppm DATA CS_STAT_INFO CB RMS: 8.726 ppm Count: 21 Average Difference: -4.486 +/- 7.670 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 27 Average Difference: -0.028 +/- 0.416 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.197 4.197 4.612 -0.415 RESID 2 (A): CA 52.165 52.165 52.637 -0.472 RESID 2 (A): CB 19.023 19.023 19.861 -0.838 RESID 2 (A): H 8.200 8.200 8.397 -0.197 RESID 3 (G): CA 44.833 44.833 45.169 -0.335 RESID 3 (G): H 8.540 8.540 8.062 0.478 RESID 4 (Q): HA 4.442 4.442 5.249 -0.807 RESID 4 (Q): CA 55.826 55.826 56.080 -0.254 RESID 4 (Q): CB 30.318 30.318 30.073 0.246 RESID 4 (Q): H 8.298 8.298 8.557 -0.259 RESID 5 (C): HA 4.378 4.378 4.616 -0.238 RESID 5 (C): CA 54.848 54.848 59.138 -4.290 RESID 5 (C): CB 41.396 41.396 27.854 13.542 RESID 5 (C): H 7.699 7.699 8.540 -0.841 RESID 6 (Y): HA 4.713 4.713 4.632 0.081 RESID 6 (Y): CA 57.097 57.097 57.575 -0.478 RESID 6 (Y): CB 38.913 38.913 40.681 -1.768 RESID 6 (Y): H 8.716 8.716 8.550 0.166 RESID 7 (R): HA 3.641 3.641 3.785 -0.144 RESID 7 (R): CA 56.630 56.630 56.714 -0.084 RESID 7 (R): CB 27.555 27.555 28.968 -1.413 RESID 7 (R): H 9.072 9.072 9.037 0.035 RESID 8 (G): CA 45.227 45.227 45.121 0.106 RESID 8 (G): H 8.249 8.249 8.446 -0.197 RESID 9 (R): HA 4.713 4.713 4.722 -0.009 RESID 9 (R): CA 54.864 54.864 54.974 -0.111 RESID 9 (R): CB 33.260 33.260 33.501 -0.241 RESID 9 (R): H 7.816 7.816 7.883 -0.067 RESID 10 (C): HA 4.986 4.986 4.866 0.120 RESID 10 (C): CA 54.466 54.466 58.055 -3.589 RESID 10 (C): CB 46.281 46.281 29.591 16.690 RESID 10 (C): H 8.618 8.618 8.761 -0.143 RESID 11 (S): HA 4.597 4.597 4.438 0.159 RESID 11 (S): CA 57.879 57.879 58.566 -0.686 RESID 11 (S): CB 64.063 64.063 64.141 -0.078 RESID 11 (S): H 8.610 8.610 8.521 0.089 RESID 12 (G): CA 46.644 46.644 45.672 0.972 RESID 12 (G): H 8.618 8.618 8.804 -0.186 RESID 13 (G): CA 44.986 44.986 44.821 0.165 RESID 13 (G): H 8.620 8.620 8.036 0.584 RESID 14 (L): HA 4.283 4.283 4.667 -0.384 RESID 14 (L): CA 54.306 54.306 53.882 0.424 RESID 14 (L): CB 42.029 42.029 44.378 -2.349 RESID 14 (L): H 7.063 7.063 7.843 -0.780 RESID 15 (C): HA 4.442 4.442 4.800 -0.358 RESID 15 (C): CA 54.052 54.052 58.339 -4.287 RESID 15 (C): CB 50.309 50.309 31.074 19.235 RESID 15 (C): H 9.046 9.046 8.693 0.353 RESID 16 (C): HA 4.800 4.800 4.803 -0.003 RESID 16 (C): CA 55.835 55.835 58.198 -2.363 RESID 16 (C): CB 41.284 41.284 26.457 14.827 RESID 16 (C): H 8.685 8.685 8.774 -0.089 RESID 17 (S): HA 4.892 4.892 4.356 0.536 RESID 17 (S): CA 57.178 57.178 57.779 -0.601 RESID 17 (S): CB 66.501 66.501 64.908 1.593 RESID 17 (S): H 9.830 9.830 8.668 1.162 RESID 18 (K): HA 4.021 4.021 4.102 -0.081 RESID 18 (K): CA 57.853 57.853 57.975 -0.122 RESID 18 (K): CB 31.323 31.323 32.201 -0.878 RESID 18 (K): H 8.916 8.916 8.860 0.056 RESID 19 (Y): HA 4.627 4.627 4.376 0.251 RESID 19 (Y): CA 56.866 56.866 57.852 -0.986 RESID 19 (Y): CB 38.390 38.390 38.622 -0.232 RESID 19 (Y): H 7.406 7.406 7.491 -0.085 RESID 20 (G): CA 46.476 46.476 45.184 1.292 RESID 20 (G): H 7.960 7.960 7.565 0.395 RESID 21 (Y): HA 5.067 5.067 5.534 -0.467 RESID 21 (Y): CA 57.097 57.097 55.355 1.742 RESID 21 (Y): CB 42.270 42.270 39.328 2.942 RESID 21 (Y): H 7.518 7.518 7.602 -0.084 RESID 22 (C): HA 5.564 5.564 5.571 -0.007 RESID 22 (C): CA 54.074 54.074 59.068 -4.994 RESID 22 (C): CB 43.146 43.146 27.799 15.347 RESID 22 (C): H 8.725 8.725 8.706 0.019 RESID 23 (G): CA 45.008 45.008 45.369 -0.361 RESID 23 (G): H 8.751 8.751 8.662 0.089 RESID 24 (S): HA 5.091 5.091 4.718 0.373 RESID 24 (S): CA 56.600 56.600 55.964 0.636 RESID 24 (S): CB 65.722 65.722 64.875 0.847 RESID 24 (S): H 7.967 7.967 7.950 0.017 RESID 25 (G): CA 44.720 44.720 44.473 0.247 RESID 25 (G): H 8.271 8.271 8.196 0.075 RESID 26 (P): HA 4.290 4.290 4.454 -0.164 RESID 26 (P): CA 65.282 65.282 64.915 0.367 RESID 26 (P): CB 31.904 31.904 31.930 -0.026 RESID 27 (A): HA 4.108 4.108 4.330 -0.222 RESID 27 (A): CA 53.743 53.743 53.648 0.095 RESID 27 (A): CB 17.939 17.939 18.532 -0.593 RESID 27 (A): H 8.685 8.685 8.513 0.172 RESID 28 (Y): HA 4.119 4.119 4.735 -0.616 RESID 28 (Y): CA 51.764 51.764 59.983 -8.219 RESID 28 (Y): CB 41.164 41.164 40.248 0.916 RESID 28 (Y): H 7.708 7.708 7.555 0.153 RESID 29 (C): HA 4.521 4.521 4.577 -0.056 RESID 29 (C): CA 54.982 54.982 60.006 -5.024 RESID 29 (C): CB 43.058 43.058 28.788 14.270 RESID 29 (C): H 8.470 8.470 8.219 0.251 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.335 ----- 0.478 RESID 4 (Q): ----- -0.807 ----- -0.254 0.246 -0.259 RESID 5 (C): ----- -0.238 ----- -4.290 13.542 -0.841 RESID 6 (Y): ----- 0.081 ----- -0.478 -1.768 0.166 RESID 7 (R): ----- -0.144 ----- -0.084 -1.413 0.035 RESID 8 (G): ----- ----- ----- 0.106 ----- -0.197 RESID 9 (R): ----- -0.009 ----- -0.111 -0.241 -0.067 RESID 10 (C): ----- 0.120 ----- -3.589 16.690 -0.143 RESID 11 (S): ----- 0.159 ----- -0.686 -0.078 0.089 RESID 12 (G): ----- ----- ----- 0.972 ----- -0.186 RESID 13 (G): ----- ----- ----- 0.165 ----- 0.584 RESID 14 (L): ----- -0.384 ----- 0.424 -2.349 -0.780 RESID 15 (C): ----- -0.358 ----- -4.287 19.235 0.353 RESID 16 (C): ----- -0.003 ----- -2.363 14.827 -0.089 RESID 17 (S): ----- 0.536 ----- -0.601 1.593 1.162 RESID 18 (K): ----- -0.081 ----- -0.122 -0.878 0.056 RESID 19 (Y): ----- 0.251 ----- -0.986 -0.232 -0.085 RESID 20 (G): ----- ----- ----- 1.292 ----- 0.395 RESID 21 (Y): ----- -0.467 ----- 1.742 2.942 -0.084 RESID 22 (C): ----- -0.007 ----- -4.994 15.347 0.019 RESID 23 (G): ----- ----- ----- -0.361 ----- 0.089 RESID 24 (S): ----- 0.373 ----- 0.636 0.847 0.017 RESID 25 (G): ----- ----- ----- 0.247 ----- 0.075 RESID 26 (P): ----- -0.164 ----- 0.367 -0.026 ----- RESID 27 (A): ----- -0.222 ----- 0.095 -0.593 0.172 RESID 28 (Y): ----- -0.616 ----- -8.219 0.916 0.153 RESID 29 (C): ----- -0.056 ----- -5.024 14.270 0.251 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.464 ppm Count: 35 Average Difference: 0.074 +/- 0.465 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: 2.550 ppm Count: 28 Average Difference: 1.115 +/- 2.335 ppm DATA CS_STAT_INFO CB RMS: 8.497 ppm Count: 21 Average Difference: -4.383 +/- 7.460 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 27 Average Difference: -0.043 +/- 0.385 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.197 4.197 4.339 -0.142 RESID 2 (A): CA 52.165 52.165 53.619 -1.454 RESID 2 (A): CB 19.023 19.023 18.387 0.636 RESID 2 (A): H 8.200 8.200 8.490 -0.290 RESID 3 (G): CA 44.833 44.833 44.305 0.528 RESID 3 (G): H 8.540 8.540 7.675 0.865 RESID 4 (Q): HA 4.442 4.442 4.843 -0.401 RESID 4 (Q): CA 55.826 55.826 56.366 -0.540 RESID 4 (Q): CB 30.318 30.318 29.875 0.443 RESID 4 (Q): H 8.298 8.298 8.576 -0.278 RESID 5 (C): HA 4.378 4.378 4.576 -0.198 RESID 5 (C): CA 54.848 54.848 59.400 -4.552 RESID 5 (C): CB 41.396 41.396 27.726 13.670 RESID 5 (C): H 7.699 7.699 8.447 -0.748 RESID 6 (Y): HA 4.713 4.713 4.620 0.093 RESID 6 (Y): CA 57.097 57.097 57.530 -0.433 RESID 6 (Y): CB 38.913 38.913 40.517 -1.604 RESID 6 (Y): H 8.716 8.716 8.630 0.086 RESID 7 (R): HA 3.641 3.641 3.792 -0.151 RESID 7 (R): CA 56.630 56.630 56.881 -0.251 RESID 7 (R): CB 27.555 27.555 29.188 -1.633 RESID 7 (R): H 9.072 9.072 8.967 0.105 RESID 8 (G): CA 45.227 45.227 45.088 0.139 RESID 8 (G): H 8.249 8.249 8.489 -0.240 RESID 9 (R): HA 4.713 4.713 4.697 0.016 RESID 9 (R): CA 54.864 54.864 55.050 -0.186 RESID 9 (R): CB 33.260 33.260 33.670 -0.410 RESID 9 (R): H 7.816 7.816 7.873 -0.057 RESID 10 (C): HA 4.986 4.986 4.861 0.125 RESID 10 (C): CA 54.466 54.466 57.781 -3.315 RESID 10 (C): CB 46.281 46.281 29.874 16.407 RESID 10 (C): H 8.618 8.618 8.735 -0.117 RESID 11 (S): HA 4.597 4.597 4.436 0.161 RESID 11 (S): CA 57.879 57.879 58.580 -0.701 RESID 11 (S): CB 64.063 64.063 64.338 -0.275 RESID 11 (S): H 8.610 8.610 8.673 -0.063 RESID 12 (G): CA 46.644 46.644 45.504 1.140 RESID 12 (G): H 8.618 8.618 8.742 -0.124 RESID 13 (G): CA 44.986 44.986 44.781 0.205 RESID 13 (G): H 8.620 8.620 8.077 0.543 RESID 14 (L): HA 4.283 4.283 4.631 -0.348 RESID 14 (L): CA 54.306 54.306 53.787 0.519 RESID 14 (L): CB 42.029 42.029 44.305 -2.276 RESID 14 (L): H 7.063 7.063 7.814 -0.751 RESID 15 (C): HA 4.442 4.442 4.800 -0.358 RESID 15 (C): CA 54.052 54.052 58.273 -4.221 RESID 15 (C): CB 50.309 50.309 30.841 19.468 RESID 15 (C): H 9.046 9.046 8.621 0.425 RESID 16 (C): HA 4.800 4.800 4.755 0.045 RESID 16 (C): CA 55.835 55.835 58.404 -2.569 RESID 16 (C): CB 41.284 41.284 26.350 14.934 RESID 16 (C): H 8.685 8.685 8.785 -0.100 RESID 17 (S): HA 4.892 4.892 4.343 0.549 RESID 17 (S): CA 57.178 57.178 57.773 -0.595 RESID 17 (S): CB 66.501 66.501 64.869 1.632 RESID 17 (S): H 9.830 9.830 8.626 1.204 RESID 18 (K): HA 4.021 4.021 4.076 -0.055 RESID 18 (K): CA 57.853 57.853 58.005 -0.152 RESID 18 (K): CB 31.323 31.323 32.187 -0.864 RESID 18 (K): H 8.916 8.916 8.807 0.109 RESID 19 (Y): HA 4.627 4.627 4.444 0.183 RESID 19 (Y): CA 56.866 56.866 57.465 -0.598 RESID 19 (Y): CB 38.390 38.390 38.701 -0.311 RESID 19 (Y): H 7.406 7.406 7.443 -0.037 RESID 20 (G): CA 46.476 46.476 45.228 1.248 RESID 20 (G): H 7.960 7.960 7.592 0.368 RESID 21 (Y): HA 5.067 5.067 5.324 -0.257 RESID 21 (Y): CA 57.097 57.097 55.792 1.305 RESID 21 (Y): CB 42.270 42.270 39.327 2.943 RESID 21 (Y): H 7.518 7.518 7.632 -0.114 RESID 22 (C): HA 5.564 5.564 5.505 0.059 RESID 22 (C): CA 54.074 54.074 58.907 -4.833 RESID 22 (C): CB 43.146 43.146 27.523 15.623 RESID 22 (C): H 8.725 8.725 8.710 0.015 RESID 23 (G): CA 45.008 45.008 45.263 -0.255 RESID 23 (G): H 8.751 8.751 8.659 0.092 RESID 24 (S): HA 5.091 5.091 4.719 0.372 RESID 24 (S): CA 56.600 56.600 56.153 0.447 RESID 24 (S): CB 65.722 65.722 64.497 1.225 RESID 24 (S): H 7.967 7.967 7.958 0.009 RESID 25 (G): CA 44.720 44.720 44.454 0.266 RESID 25 (G): H 8.271 8.271 8.288 -0.017 RESID 26 (P): HA 4.290 4.290 4.452 -0.162 RESID 26 (P): CA 65.282 65.282 64.912 0.370 RESID 26 (P): CB 31.904 31.904 31.925 -0.021 RESID 27 (A): HA 4.108 4.108 4.317 -0.209 RESID 27 (A): CA 53.743 53.743 53.681 0.062 RESID 27 (A): CB 17.939 17.939 18.522 -0.583 RESID 27 (A): H 8.685 8.685 8.511 0.174 RESID 28 (Y): HA 4.119 4.119 4.733 -0.614 RESID 28 (Y): CA 51.764 51.764 59.972 -8.208 RESID 28 (Y): CB 41.164 41.164 40.270 0.894 RESID 28 (Y): H 7.708 7.708 7.552 0.156 RESID 29 (C): HA 4.521 4.521 4.571 -0.050 RESID 29 (C): CA 54.982 54.982 59.980 -4.998 RESID 29 (C): CB 43.058 43.058 28.764 14.294 RESID 29 (C): H 8.470 8.470 8.226 0.244 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.528 ----- 0.865 RESID 4 (Q): ----- -0.401 ----- -0.540 0.443 -0.278 RESID 5 (C): ----- -0.198 ----- -4.552 13.670 -0.748 RESID 6 (Y): ----- 0.093 ----- -0.433 -1.604 0.086 RESID 7 (R): ----- -0.151 ----- -0.251 -1.633 0.105 RESID 8 (G): ----- ----- ----- 0.139 ----- -0.240 RESID 9 (R): ----- 0.016 ----- -0.186 -0.410 -0.057 RESID 10 (C): ----- 0.125 ----- -3.315 16.407 -0.117 RESID 11 (S): ----- 0.161 ----- -0.701 -0.275 -0.063 RESID 12 (G): ----- ----- ----- 1.140 ----- -0.124 RESID 13 (G): ----- ----- ----- 0.205 ----- 0.543 RESID 14 (L): ----- -0.348 ----- 0.519 -2.276 -0.751 RESID 15 (C): ----- -0.358 ----- -4.221 19.468 0.425 RESID 16 (C): ----- 0.045 ----- -2.569 14.934 -0.100 RESID 17 (S): ----- 0.549 ----- -0.595 1.632 1.204 RESID 18 (K): ----- -0.055 ----- -0.152 -0.864 0.109 RESID 19 (Y): ----- 0.183 ----- -0.598 -0.311 -0.037 RESID 20 (G): ----- ----- ----- 1.248 ----- 0.368 RESID 21 (Y): ----- -0.257 ----- 1.305 2.943 -0.114 RESID 22 (C): ----- 0.059 ----- -4.833 15.623 0.015 RESID 23 (G): ----- ----- ----- -0.255 ----- 0.092 RESID 24 (S): ----- 0.372 ----- 0.447 1.225 0.009 RESID 25 (G): ----- ----- ----- 0.266 ----- -0.017 RESID 26 (P): ----- -0.162 ----- 0.370 -0.021 ----- RESID 27 (A): ----- -0.209 ----- 0.062 -0.583 0.174 RESID 28 (Y): ----- -0.614 ----- -8.208 0.894 0.156 RESID 29 (C): ----- -0.050 ----- -4.998 14.294 0.244 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 35 Average Difference: 0.053 +/- 0.445 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: 2.545 ppm Count: 28 Average Difference: 1.130 +/- 2.323 ppm DATA CS_STAT_INFO CB RMS: 8.543 ppm Count: 21 Average Difference: -4.485 +/- 7.450 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 27 Average Difference: -0.054 +/- 0.406 ppm