For BMRB entry 18705: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.310 118.310 116.301 2.009 RESID 2 (T): HA 4.398 4.398 4.644 -0.246 RESID 2 (T): CA 62.489 62.489 61.497 0.992 RESID 2 (T): CB 70.031 70.031 70.000 0.031 RESID 2 (T): H 8.979 8.979 8.486 0.493 RESID 3 (C): N 123.108 123.108 128.400 -5.292 RESID 3 (C): HA 5.653 5.653 5.278 0.375 RESID 3 (C): C 172.018 172.018 174.513 -2.495 RESID 3 (C): CA 55.069 55.069 58.447 -3.378 RESID 3 (C): CB 49.718 49.718 27.195 22.523 RESID 3 (C): H 8.541 8.541 9.168 -0.627 RESID 4 (Y): HA 4.609 4.609 4.833 -0.224 RESID 4 (Y): CA 56.618 56.618 56.534 0.084 RESID 4 (Y): CB 42.182 42.182 39.167 3.014 RESID 5 (C): N 119.803 119.803 121.036 -1.233 RESID 5 (C): HA 4.612 4.612 5.697 -1.085 RESID 5 (C): CA 56.553 56.553 57.753 -1.200 RESID 5 (C): CB 42.208 42.208 28.222 13.986 RESID 5 (C): H 9.195 9.195 8.751 0.444 RESID 6 (R): N 123.484 123.484 122.062 1.422 RESID 6 (R): HA 5.333 5.333 5.062 0.271 RESID 6 (R): CA 55.045 55.045 54.664 0.381 RESID 6 (R): CB 40.925 40.925 32.554 8.370 RESID 6 (R): H 8.999 8.999 9.190 -0.191 RESID 7 (T): N 126.371 126.371 116.672 9.699 RESID 7 (T): HA 4.917 4.917 3.704 1.213 RESID 7 (T): CA 62.395 62.395 61.128 1.267 RESID 7 (T): CB 71.434 71.434 67.814 3.620 RESID 7 (T): H 9.531 9.531 8.666 0.865 RESID 8 (G): N 112.530 112.530 112.342 0.188 RESID 8 (G): C 172.685 172.685 172.376 0.309 RESID 8 (G): CA 44.809 44.809 44.469 0.340 RESID 8 (G): H 8.004 8.004 7.566 0.438 RESID 9 (R): N 119.486 119.486 119.189 0.297 RESID 9 (R): HA 4.283 4.283 4.354 -0.071 RESID 9 (R): C 176.627 176.627 175.142 1.485 RESID 9 (R): CA 55.748 55.748 56.576 -0.828 RESID 9 (R): CB 31.418 31.418 31.161 0.257 RESID 9 (R): H 8.183 8.183 8.212 -0.029 RESID 10 (C): N 116.919 116.919 118.127 -1.208 RESID 10 (C): HA 4.874 4.874 4.557 0.317 RESID 10 (C): C 174.788 174.788 174.003 0.785 RESID 10 (C): CA 52.737 52.737 57.962 -5.225 RESID 10 (C): CB 35.343 35.343 29.002 6.341 RESID 10 (C): H 8.595 8.595 8.238 0.357 RESID 11 (A): N 124.805 124.805 121.959 2.846 RESID 11 (A): HA 4.433 4.433 4.635 -0.202 RESID 11 (A): C 177.552 177.552 178.408 -0.856 RESID 11 (A): CA 51.381 51.381 51.627 -0.246 RESID 11 (A): CB 19.400 19.400 19.675 -0.275 RESID 11 (A): H 8.590 8.590 8.670 -0.080 RESID 12 (T): N 114.885 114.885 115.193 -0.308 RESID 12 (T): HA 4.002 4.002 4.022 -0.020 RESID 12 (T): C 174.815 174.815 175.466 -0.651 RESID 12 (T): CA 65.118 65.118 65.317 -0.199 RESID 12 (T): CB 68.792 68.792 68.834 -0.042 RESID 12 (T): H 8.238 8.238 8.466 -0.228 RESID 13 (R): N 116.842 116.842 117.940 -1.098 RESID 13 (R): HA 4.148 4.148 4.213 -0.065 RESID 13 (R): C 175.566 175.566 176.899 -1.333 RESID 13 (R): CA 57.592 57.592 57.293 0.299 RESID 13 (R): CB 28.486 28.486 29.859 -1.373 RESID 13 (R): H 8.518 8.518 8.401 0.117 RESID 14 (E): N 117.264 117.264 117.871 -0.607 RESID 14 (E): HA 4.686 4.686 4.462 0.224 RESID 14 (E): C 176.183 176.183 176.279 -0.096 RESID 14 (E): CA 54.645 54.645 56.199 -1.554 RESID 14 (E): CB 32.073 32.073 30.641 1.432 RESID 14 (E): H 7.855 7.855 7.452 0.403 RESID 15 (S): N 114.972 114.972 114.170 0.802 RESID 15 (S): HA 4.807 4.807 4.643 0.164 RESID 15 (S): C 174.427 174.427 173.511 0.916 RESID 15 (S): CA 56.875 56.875 56.751 0.124 RESID 15 (S): CB 65.036 65.036 65.387 -0.351 RESID 15 (S): H 9.273 9.273 8.762 0.511 RESID 16 (L): N 129.724 129.724 127.298 2.426 RESID 16 (L): HA 4.791 4.791 4.899 -0.108 RESID 16 (L): C 177.525 177.525 177.790 -0.265 RESID 16 (L): CA 56.384 56.384 55.141 1.243 RESID 16 (L): CB 41.437 41.437 42.235 -0.798 RESID 16 (L): H 9.076 9.076 8.894 0.182 RESID 17 (S): N 123.451 123.451 120.642 2.809 RESID 17 (S): HA 4.877 4.877 4.656 0.221 RESID 17 (S): CA 58.092 58.092 58.017 0.075 RESID 17 (S): CB 65.350 65.350 64.882 0.467 RESID 17 (S): H 9.387 9.387 9.039 0.348 RESID 18 (G): N 107.233 107.233 109.441 -2.208 RESID 18 (G): CA 44.935 44.935 45.210 -0.275 RESID 18 (G): H 7.608 7.608 7.331 0.277 RESID 19 (V): N 118.833 118.833 120.049 -1.216 RESID 19 (V): HA 5.065 5.065 4.942 0.123 RESID 19 (V): CA 60.314 60.314 59.891 0.423 RESID 19 (V): CB 35.289 35.289 32.443 2.846 RESID 19 (V): H 8.692 8.692 8.151 0.541 RESID 20 (C): N 121.714 121.714 128.550 -6.836 RESID 20 (C): HA 4.892 4.892 4.533 0.359 RESID 20 (C): C 176.328 176.328 173.654 2.674 RESID 20 (C): CA 54.476 54.476 59.403 -4.927 RESID 20 (C): CB 43.178 43.178 28.947 14.231 RESID 20 (C): H 8.133 8.133 9.192 -1.059 RESID 22 (I): N 124.351 124.351 125.856 -1.505 RESID 22 (I): HA 4.341 4.341 4.371 -0.030 RESID 22 (I): C 176.380 176.380 175.838 0.542 RESID 22 (I): CA 61.260 61.260 60.161 1.099 RESID 22 (I): CB 40.877 40.877 40.977 -0.100 RESID 22 (I): H 8.865 8.865 9.102 -0.237 RESID 23 (S): N 124.886 124.886 123.374 1.512 RESID 23 (S): HA 4.108 4.108 4.076 0.032 RESID 23 (S): CA 58.444 58.444 59.155 -0.711 RESID 23 (S): CB 62.226 62.226 62.589 -0.363 RESID 23 (S): H 9.633 9.633 9.202 0.431 RESID 24 (G): N 104.151 104.151 108.085 -3.934 RESID 24 (G): C 173.429 173.429 173.482 -0.053 RESID 24 (G): CA 45.233 45.233 44.878 0.355 RESID 24 (G): H 8.635 8.635 8.405 0.230 RESID 25 (R): N 121.072 121.072 121.715 -0.643 RESID 25 (R): HA 4.580 4.580 4.713 -0.133 RESID 25 (R): C 174.701 174.701 174.934 -0.233 RESID 25 (R): CA 54.268 54.268 54.990 -0.722 RESID 25 (R): CB 32.556 32.556 32.462 0.094 RESID 25 (R): H 7.969 7.969 8.057 -0.088 RESID 26 (L): N 124.251 124.251 124.499 -0.248 RESID 26 (L): HA 4.799 4.799 4.871 -0.072 RESID 26 (L): CA 55.937 55.937 55.212 0.724 RESID 26 (L): CB 42.847 42.847 42.350 0.497 RESID 26 (L): H 8.161 8.161 8.542 -0.381 RESID 27 (Y): N 122.809 122.809 124.139 -1.330 RESID 27 (Y): HA 4.786 4.786 4.786 0.000 RESID 27 (Y): CA 54.099 54.099 56.755 -2.656 RESID 27 (Y): CB 40.954 40.954 42.460 -1.506 RESID 27 (Y): H 9.173 9.173 8.940 0.233 RESID 29 (L): HA 4.612 4.612 5.054 -0.442 RESID 29 (L): CB 42.860 42.860 43.943 -1.083 RESID 30 (C): N 127.797 127.797 122.477 5.320 RESID 30 (C): HA 5.442 5.442 5.393 0.049 RESID 30 (C): CA 53.458 53.458 54.734 -1.276 RESID 30 (C): CB 43.152 43.152 29.022 14.130 RESID 30 (C): H 9.020 9.020 8.255 0.765 RESID 31 (C): N 120.526 120.526 122.848 -2.322 RESID 31 (C): HA 5.767 5.767 5.362 0.405 RESID 31 (C): C 173.200 173.200 174.490 -1.290 RESID 31 (C): CA 55.684 55.684 57.999 -2.315 RESID 31 (C): CB 49.066 49.066 30.199 18.867 RESID 31 (C): H 9.049 9.049 8.958 0.091 N HA C CA CB H RESID 3 (C): -5.292 0.375 -2.495 -3.378 22.523 -0.627 RESID 4 (Y): ----- -0.224 ----- 0.084 3.014 ----- RESID 5 (C): -1.233 -1.085 ----- -1.200 13.986 0.444 RESID 6 (R): 1.422 0.271 ----- 0.381 8.370 -0.191 RESID 7 (T): 9.699 1.213 ----- 1.267 3.620 0.865 RESID 8 (G): 0.188 ----- 0.309 0.340 ----- 0.438 RESID 9 (R): 0.297 -0.071 1.485 -0.828 0.257 -0.029 RESID 10 (C): -1.208 0.317 0.785 -5.225 6.341 0.357 RESID 11 (A): 2.846 -0.202 -0.856 -0.246 -0.275 -0.080 RESID 12 (T): -0.308 -0.020 -0.651 -0.199 -0.042 -0.228 RESID 13 (R): -1.098 -0.065 -1.333 0.299 -1.373 0.117 RESID 14 (E): -0.607 0.224 -0.096 -1.554 1.432 0.403 RESID 15 (S): 0.802 0.164 0.916 0.124 -0.351 0.511 RESID 16 (L): 2.426 -0.108 -0.265 1.243 -0.798 0.182 RESID 17 (S): 2.809 0.221 ----- 0.075 0.467 0.348 RESID 18 (G): -2.208 ----- ----- -0.275 ----- 0.277 RESID 19 (V): -1.216 0.123 ----- 0.423 2.846 0.541 RESID 20 (C): -6.836 0.359 2.674 -4.927 14.231 -1.059 RESID 22 (I): -1.505 -0.030 0.542 1.099 -0.100 -0.237 RESID 23 (S): 1.512 0.032 ----- -0.711 -0.363 0.431 RESID 24 (G): -3.934 ----- -0.053 0.355 ----- 0.230 RESID 25 (R): -0.643 -0.133 -0.233 -0.722 0.094 -0.088 RESID 26 (L): -0.248 -0.072 ----- 0.724 0.497 -0.381 RESID 27 (Y): -1.330 0.000 ----- -2.656 -1.506 0.233 RESID 29 (L): ----- -0.442 ----- ----- -1.083 ----- RESID 30 (C): 5.320 0.049 ----- -1.276 14.130 0.765 RESID 31 (C): -2.322 0.405 -1.290 -2.315 18.867 0.091 DATA CS_STAT_INFO N RMS: 3.189 ppm Count: 26 Average Difference: 0.025 +/- 3.252 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 31 Average Difference: -0.098 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.215 ppm Count: 15 Average Difference: 0.037 +/- 1.257 ppm DATA CS_STAT_INFO CA RMS: 1.819 ppm Count: 27 Average Difference: 0.671 +/- 1.723 ppm DATA CS_STAT_INFO CB RMS: 8.026 ppm Count: 25 Average Difference: -4.193 +/- 6.985 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 26 Average Difference: -0.146 +/- 0.430 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.310 118.310 116.368 1.942 RESID 2 (T): HA 4.398 4.398 4.653 -0.255 RESID 2 (T): CA 62.489 62.489 61.569 0.920 RESID 2 (T): CB 70.031 70.031 70.092 -0.061 RESID 2 (T): H 8.979 8.979 8.315 0.664 RESID 3 (C): N 123.108 123.108 128.224 -5.116 RESID 3 (C): HA 5.653 5.653 5.061 0.592 RESID 3 (C): C 172.018 172.018 174.391 -2.373 RESID 3 (C): CA 55.069 55.069 58.461 -3.392 RESID 3 (C): CB 49.718 49.718 27.096 22.622 RESID 3 (C): H 8.541 8.541 9.170 -0.629 RESID 4 (Y): HA 4.609 4.609 4.830 -0.221 RESID 4 (Y): CA 56.618 56.618 56.428 0.190 RESID 4 (Y): CB 42.182 42.182 39.151 3.031 RESID 5 (C): N 119.803 119.803 121.264 -1.461 RESID 5 (C): HA 4.612 4.612 5.661 -1.049 RESID 5 (C): CA 56.553 56.553 57.851 -1.298 RESID 5 (C): CB 42.208 42.208 27.665 14.543 RESID 5 (C): H 9.195 9.195 8.755 0.440 RESID 6 (R): N 123.484 123.484 122.768 0.716 RESID 6 (R): HA 5.333 5.333 5.061 0.272 RESID 6 (R): CA 55.045 55.045 54.459 0.586 RESID 6 (R): CB 40.925 40.925 32.531 8.394 RESID 6 (R): H 8.999 8.999 9.266 -0.267 RESID 7 (T): N 126.371 126.371 117.099 9.272 RESID 7 (T): HA 4.917 4.917 3.422 1.495 RESID 7 (T): CA 62.395 62.395 61.414 0.981 RESID 7 (T): CB 71.434 71.434 67.570 3.864 RESID 7 (T): H 9.531 9.531 8.694 0.837 RESID 8 (G): N 112.530 112.530 113.784 -1.254 RESID 8 (G): C 172.685 172.685 172.457 0.228 RESID 8 (G): CA 44.809 44.809 44.587 0.222 RESID 8 (G): H 8.004 8.004 7.493 0.511 RESID 9 (R): N 119.486 119.486 119.889 -0.403 RESID 9 (R): HA 4.283 4.283 4.372 -0.089 RESID 9 (R): C 176.627 176.627 175.434 1.193 RESID 9 (R): CA 55.748 55.748 56.604 -0.856 RESID 9 (R): CB 31.418 31.418 31.605 -0.187 RESID 9 (R): H 8.183 8.183 8.257 -0.074 RESID 10 (C): N 116.919 116.919 117.455 -0.536 RESID 10 (C): HA 4.874 4.874 4.540 0.334 RESID 10 (C): C 174.788 174.788 174.360 0.428 RESID 10 (C): CA 52.737 52.737 58.145 -5.408 RESID 10 (C): CB 35.343 35.343 28.705 6.638 RESID 10 (C): H 8.595 8.595 8.197 0.398 RESID 11 (A): N 124.805 124.805 122.176 2.629 RESID 11 (A): HA 4.433 4.433 4.587 -0.154 RESID 11 (A): C 177.552 177.552 178.751 -1.199 RESID 11 (A): CA 51.381 51.381 51.678 -0.297 RESID 11 (A): CB 19.400 19.400 19.613 -0.213 RESID 11 (A): H 8.590 8.590 8.669 -0.079 RESID 12 (T): N 114.885 114.885 115.586 -0.701 RESID 12 (T): HA 4.002 4.002 4.061 -0.059 RESID 12 (T): C 174.815 174.815 175.628 -0.813 RESID 12 (T): CA 65.118 65.118 65.459 -0.341 RESID 12 (T): CB 68.792 68.792 68.769 0.023 RESID 12 (T): H 8.238 8.238 8.470 -0.232 RESID 13 (R): N 116.842 116.842 118.159 -1.317 RESID 13 (R): HA 4.148 4.148 4.206 -0.058 RESID 13 (R): C 175.566 175.566 177.028 -1.462 RESID 13 (R): CA 57.592 57.592 57.063 0.529 RESID 13 (R): CB 28.486 28.486 29.939 -1.453 RESID 13 (R): H 8.518 8.518 8.343 0.175 RESID 14 (E): N 117.264 117.264 118.187 -0.923 RESID 14 (E): HA 4.686 4.686 4.423 0.263 RESID 14 (E): C 176.183 176.183 176.224 -0.041 RESID 14 (E): CA 54.645 54.645 56.412 -1.767 RESID 14 (E): CB 32.073 32.073 30.488 1.585 RESID 14 (E): H 7.855 7.855 7.430 0.425 RESID 15 (S): N 114.972 114.972 114.326 0.646 RESID 15 (S): HA 4.807 4.807 4.680 0.127 RESID 15 (S): C 174.427 174.427 173.753 0.674 RESID 15 (S): CA 56.875 56.875 56.782 0.093 RESID 15 (S): CB 65.036 65.036 65.495 -0.459 RESID 15 (S): H 9.273 9.273 8.814 0.459 RESID 16 (L): N 129.724 129.724 127.824 1.900 RESID 16 (L): HA 4.791 4.791 4.772 0.019 RESID 16 (L): C 177.525 177.525 177.729 -0.204 RESID 16 (L): CA 56.384 56.384 55.062 1.323 RESID 16 (L): CB 41.437 41.437 42.442 -1.005 RESID 16 (L): H 9.076 9.076 8.912 0.164 RESID 17 (S): N 123.451 123.451 120.819 2.632 RESID 17 (S): HA 4.877 4.877 4.619 0.258 RESID 17 (S): CA 58.092 58.092 58.051 0.041 RESID 17 (S): CB 65.350 65.350 64.822 0.528 RESID 17 (S): H 9.387 9.387 9.226 0.161 RESID 18 (G): N 107.233 107.233 109.765 -2.532 RESID 18 (G): CA 44.935 44.935 45.278 -0.343 RESID 18 (G): H 7.608 7.608 7.385 0.223 RESID 19 (V): N 118.833 118.833 119.826 -0.993 RESID 19 (V): HA 5.065 5.065 4.958 0.107 RESID 19 (V): CA 60.314 60.314 60.333 -0.019 RESID 19 (V): CB 35.289 35.289 32.980 2.309 RESID 19 (V): H 8.692 8.692 8.167 0.525 RESID 20 (C): N 121.714 121.714 128.375 -6.661 RESID 20 (C): HA 4.892 4.892 4.632 0.260 RESID 20 (C): C 176.328 176.328 173.580 2.748 RESID 20 (C): CA 54.476 54.476 58.912 -4.436 RESID 20 (C): CB 43.178 43.178 29.398 13.780 RESID 20 (C): H 8.133 8.133 9.295 -1.162 RESID 22 (I): N 124.351 124.351 125.777 -1.426 RESID 22 (I): HA 4.341 4.341 4.350 -0.009 RESID 22 (I): C 176.380 176.380 175.772 0.608 RESID 22 (I): CA 61.260 61.260 60.139 1.121 RESID 22 (I): CB 40.877 40.877 40.928 -0.051 RESID 22 (I): H 8.865 8.865 9.066 -0.201 RESID 23 (S): N 124.886 124.886 123.049 1.837 RESID 23 (S): HA 4.108 4.108 4.071 0.037 RESID 23 (S): CA 58.444 58.444 59.106 -0.662 RESID 23 (S): CB 62.226 62.226 62.637 -0.411 RESID 23 (S): H 9.633 9.633 9.180 0.453 RESID 24 (G): N 104.151 104.151 108.101 -3.950 RESID 24 (G): C 173.429 173.429 173.559 -0.130 RESID 24 (G): CA 45.233 45.233 44.863 0.370 RESID 24 (G): H 8.635 8.635 8.377 0.258 RESID 25 (R): N 121.072 121.072 121.132 -0.060 RESID 25 (R): HA 4.580 4.580 4.612 -0.032 RESID 25 (R): C 174.701 174.701 175.423 -0.722 RESID 25 (R): CA 54.268 54.268 55.261 -0.994 RESID 25 (R): CB 32.556 32.556 32.248 0.308 RESID 25 (R): H 7.969 7.969 8.030 -0.062 RESID 26 (L): N 124.251 124.251 125.923 -1.672 RESID 26 (L): HA 4.799 4.799 4.707 0.092 RESID 26 (L): CA 55.937 55.937 55.312 0.625 RESID 26 (L): CB 42.847 42.847 42.473 0.374 RESID 26 (L): H 8.161 8.161 8.603 -0.442 RESID 27 (Y): N 122.809 122.809 123.406 -0.597 RESID 27 (Y): HA 4.786 4.786 4.755 0.031 RESID 27 (Y): CA 54.099 54.099 57.016 -2.917 RESID 27 (Y): CB 40.954 40.954 42.281 -1.327 RESID 27 (Y): H 9.173 9.173 9.237 -0.064 RESID 29 (L): HA 4.612 4.612 5.104 -0.492 RESID 29 (L): CB 42.860 42.860 43.828 -0.968 RESID 30 (C): N 127.797 127.797 122.291 5.506 RESID 30 (C): HA 5.442 5.442 5.364 0.078 RESID 30 (C): CA 53.458 53.458 54.686 -1.228 RESID 30 (C): CB 43.152 43.152 28.496 14.656 RESID 30 (C): H 9.020 9.020 8.134 0.886 RESID 31 (C): N 120.526 120.526 123.648 -3.122 RESID 31 (C): HA 5.767 5.767 5.317 0.450 RESID 31 (C): C 173.200 173.200 174.505 -1.305 RESID 31 (C): CA 55.684 55.684 57.928 -2.244 RESID 31 (C): CB 49.066 49.066 29.644 19.422 RESID 31 (C): H 9.049 9.049 9.047 0.002 N HA C CA CB H RESID 3 (C): -5.116 0.592 -2.373 -3.392 22.622 -0.629 RESID 4 (Y): ----- -0.221 ----- 0.190 3.031 ----- RESID 5 (C): -1.461 -1.049 ----- -1.298 14.543 0.440 RESID 6 (R): 0.716 0.272 ----- 0.586 8.394 -0.267 RESID 7 (T): 9.272 1.495 ----- 0.981 3.864 0.837 RESID 8 (G): -1.254 ----- 0.228 0.222 ----- 0.511 RESID 9 (R): -0.403 -0.089 1.193 -0.856 -0.187 -0.074 RESID 10 (C): -0.536 0.334 0.428 -5.408 6.638 0.398 RESID 11 (A): 2.629 -0.154 -1.199 -0.297 -0.213 -0.079 RESID 12 (T): -0.701 -0.059 -0.813 -0.341 0.023 -0.232 RESID 13 (R): -1.317 -0.058 -1.462 0.529 -1.453 0.175 RESID 14 (E): -0.923 0.263 -0.041 -1.767 1.585 0.425 RESID 15 (S): 0.646 0.127 0.674 0.093 -0.459 0.459 RESID 16 (L): 1.900 0.019 -0.204 1.323 -1.005 0.164 RESID 17 (S): 2.632 0.258 ----- 0.041 0.528 0.161 RESID 18 (G): -2.532 ----- ----- -0.343 ----- 0.223 RESID 19 (V): -0.993 0.107 ----- -0.019 2.309 0.525 RESID 20 (C): -6.661 0.260 2.748 -4.436 13.780 -1.162 RESID 22 (I): -1.426 -0.009 0.608 1.121 -0.051 -0.201 RESID 23 (S): 1.837 0.037 ----- -0.662 -0.411 0.453 RESID 24 (G): -3.950 ----- -0.130 0.370 ----- 0.258 RESID 25 (R): -0.060 -0.032 -0.722 -0.994 0.308 -0.062 RESID 26 (L): -1.672 0.092 ----- 0.625 0.374 -0.442 RESID 27 (Y): -0.597 0.031 ----- -2.917 -1.327 -0.064 RESID 29 (L): ----- -0.492 ----- ----- -0.968 ----- RESID 30 (C): 5.506 0.078 ----- -1.228 14.656 0.886 RESID 31 (C): -3.122 0.450 -1.305 -2.244 19.422 0.002 DATA CS_STAT_INFO N RMS: 3.147 ppm Count: 26 Average Difference: 0.217 +/- 3.202 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 31 Average Difference: -0.131 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.216 ppm Count: 15 Average Difference: 0.158 +/- 1.248 ppm DATA CS_STAT_INFO CA RMS: 1.814 ppm Count: 27 Average Difference: 0.711 +/- 1.700 ppm DATA CS_STAT_INFO CB RMS: 8.145 ppm Count: 25 Average Difference: -4.238 +/- 7.099 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 26 Average Difference: -0.130 +/- 0.460 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.310 118.310 116.179 2.131 RESID 2 (T): HA 4.398 4.398 4.713 -0.315 RESID 2 (T): CA 62.489 62.489 61.486 1.003 RESID 2 (T): CB 70.031 70.031 69.498 0.533 RESID 2 (T): H 8.979 8.979 8.145 0.834 RESID 3 (C): N 123.108 123.108 128.205 -5.097 RESID 3 (C): HA 5.653 5.653 4.911 0.742 RESID 3 (C): C 172.018 172.018 174.299 -2.281 RESID 3 (C): CA 55.069 55.069 58.576 -3.507 RESID 3 (C): CB 49.718 49.718 27.355 22.363 RESID 3 (C): H 8.541 8.541 9.145 -0.604 RESID 4 (Y): HA 4.609 4.609 4.838 -0.229 RESID 4 (Y): CA 56.618 56.618 56.506 0.112 RESID 4 (Y): CB 42.182 42.182 39.086 3.096 RESID 5 (C): N 119.803 119.803 121.611 -1.808 RESID 5 (C): HA 4.612 4.612 5.697 -1.085 RESID 5 (C): CA 56.553 56.553 57.802 -1.249 RESID 5 (C): CB 42.208 42.208 28.119 14.089 RESID 5 (C): H 9.195 9.195 8.791 0.404 RESID 6 (R): N 123.484 123.484 122.303 1.181 RESID 6 (R): HA 5.333 5.333 5.033 0.300 RESID 6 (R): CA 55.045 55.045 54.564 0.481 RESID 6 (R): CB 40.925 40.925 32.564 8.361 RESID 6 (R): H 8.999 8.999 9.351 -0.352 RESID 7 (T): N 126.371 126.371 118.051 8.320 RESID 7 (T): HA 4.917 4.917 3.467 1.450 RESID 7 (T): CA 62.395 62.395 62.078 0.318 RESID 7 (T): CB 71.434 71.434 67.608 3.826 RESID 7 (T): H 9.531 9.531 8.578 0.953 RESID 8 (G): N 112.530 112.530 111.484 1.046 RESID 8 (G): C 172.685 172.685 172.145 0.540 RESID 8 (G): CA 44.809 44.809 44.376 0.433 RESID 8 (G): H 8.004 8.004 7.533 0.471 RESID 9 (R): N 119.486 119.486 118.530 0.956 RESID 9 (R): HA 4.283 4.283 4.195 0.088 RESID 9 (R): C 176.627 176.627 175.336 1.291 RESID 9 (R): CA 55.748 55.748 56.879 -1.131 RESID 9 (R): CB 31.418 31.418 30.903 0.515 RESID 9 (R): H 8.183 8.183 8.325 -0.142 RESID 10 (C): N 116.919 116.919 119.109 -2.190 RESID 10 (C): HA 4.874 4.874 4.588 0.286 RESID 10 (C): C 174.788 174.788 173.790 0.998 RESID 10 (C): CA 52.737 52.737 57.983 -5.246 RESID 10 (C): CB 35.343 35.343 29.320 6.023 RESID 10 (C): H 8.595 8.595 8.297 0.298 RESID 11 (A): N 124.805 124.805 122.717 2.088 RESID 11 (A): HA 4.433 4.433 4.608 -0.175 RESID 11 (A): C 177.552 177.552 178.902 -1.350 RESID 11 (A): CA 51.381 51.381 51.339 0.042 RESID 11 (A): CB 19.400 19.400 19.899 -0.499 RESID 11 (A): H 8.590 8.590 8.750 -0.160 RESID 12 (T): N 114.885 114.885 115.528 -0.643 RESID 12 (T): HA 4.002 4.002 4.015 -0.013 RESID 12 (T): C 174.815 174.815 175.747 -0.932 RESID 12 (T): CA 65.118 65.118 65.589 -0.471 RESID 12 (T): CB 68.792 68.792 68.823 -0.031 RESID 12 (T): H 8.238 8.238 8.438 -0.200 RESID 13 (R): N 116.842 116.842 118.134 -1.292 RESID 13 (R): HA 4.148 4.148 4.197 -0.049 RESID 13 (R): C 175.566 175.566 177.092 -1.526 RESID 13 (R): CA 57.592 57.592 57.217 0.375 RESID 13 (R): CB 28.486 28.486 29.982 -1.496 RESID 13 (R): H 8.518 8.518 8.354 0.164 RESID 14 (E): N 117.264 117.264 118.076 -0.812 RESID 14 (E): HA 4.686 4.686 4.438 0.248 RESID 14 (E): C 176.183 176.183 176.264 -0.081 RESID 14 (E): CA 54.645 54.645 56.389 -1.744 RESID 14 (E): CB 32.073 32.073 30.500 1.573 RESID 14 (E): H 7.855 7.855 7.469 0.386 RESID 15 (S): N 114.972 114.972 114.053 0.919 RESID 15 (S): HA 4.807 4.807 4.668 0.139 RESID 15 (S): C 174.427 174.427 173.729 0.698 RESID 15 (S): CA 56.875 56.875 56.872 0.003 RESID 15 (S): CB 65.036 65.036 65.510 -0.474 RESID 15 (S): H 9.273 9.273 8.788 0.485 RESID 16 (L): N 129.724 129.724 127.327 2.397 RESID 16 (L): HA 4.791 4.791 4.960 -0.169 RESID 16 (L): C 177.525 177.525 177.656 -0.131 RESID 16 (L): CA 56.384 56.384 55.094 1.290 RESID 16 (L): CB 41.437 41.437 42.528 -1.091 RESID 16 (L): H 9.076 9.076 8.884 0.192 RESID 17 (S): N 123.451 123.451 120.443 3.008 RESID 17 (S): HA 4.877 4.877 4.641 0.236 RESID 17 (S): CA 58.092 58.092 58.128 -0.036 RESID 17 (S): CB 65.350 65.350 64.794 0.556 RESID 17 (S): H 9.387 9.387 9.100 0.287 RESID 18 (G): N 107.233 107.233 109.551 -2.318 RESID 18 (G): CA 44.935 44.935 45.094 -0.160 RESID 18 (G): H 7.608 7.608 7.367 0.241 RESID 19 (V): N 118.833 118.833 120.402 -1.569 RESID 19 (V): HA 5.065 5.065 4.854 0.211 RESID 19 (V): CA 60.314 60.314 61.509 -1.195 RESID 19 (V): CB 35.289 35.289 32.364 2.925 RESID 19 (V): H 8.692 8.692 8.278 0.414 RESID 20 (C): N 121.714 121.714 128.169 -6.455 RESID 20 (C): HA 4.892 4.892 4.531 0.361 RESID 20 (C): C 176.328 176.328 173.712 2.616 RESID 20 (C): CA 54.476 54.476 59.307 -4.831 RESID 20 (C): CB 43.178 43.178 28.613 14.566 RESID 20 (C): H 8.133 8.133 9.157 -1.024 RESID 22 (I): N 124.351 124.351 124.760 -0.409 RESID 22 (I): HA 4.341 4.341 4.404 -0.063 RESID 22 (I): C 176.380 176.380 176.020 0.360 RESID 22 (I): CA 61.260 61.260 59.221 2.038 RESID 22 (I): CB 40.877 40.877 39.609 1.268 RESID 22 (I): H 8.865 8.865 9.110 -0.245 RESID 23 (S): N 124.886 124.886 120.933 3.953 RESID 23 (S): HA 4.108 4.108 4.077 0.031 RESID 23 (S): CA 58.444 58.444 58.973 -0.529 RESID 23 (S): CB 62.226 62.226 62.299 -0.073 RESID 23 (S): H 9.633 9.633 9.022 0.611 RESID 24 (G): N 104.151 104.151 106.473 -2.322 RESID 24 (G): C 173.429 173.429 174.094 -0.665 RESID 24 (G): CA 45.233 45.233 44.793 0.440 RESID 24 (G): H 8.635 8.635 8.138 0.497 RESID 25 (R): N 121.072 121.072 121.477 -0.405 RESID 25 (R): HA 4.580 4.580 4.552 0.028 RESID 25 (R): C 174.701 174.701 175.381 -0.680 RESID 25 (R): CA 54.268 54.268 55.382 -1.114 RESID 25 (R): CB 32.556 32.556 32.149 0.407 RESID 25 (R): H 7.969 7.969 8.024 -0.055 RESID 26 (L): N 124.251 124.251 124.655 -0.404 RESID 26 (L): HA 4.799 4.799 4.533 0.266 RESID 26 (L): CA 55.937 55.937 55.126 0.811 RESID 26 (L): CB 42.847 42.847 42.407 0.440 RESID 26 (L): H 8.161 8.161 8.480 -0.319 RESID 27 (Y): N 122.809 122.809 123.909 -1.100 RESID 27 (Y): HA 4.786 4.786 4.708 0.078 RESID 27 (Y): CA 54.099 54.099 57.263 -3.164 RESID 27 (Y): CB 40.954 40.954 42.912 -1.958 RESID 27 (Y): H 9.173 9.173 8.406 0.767 RESID 29 (L): HA 4.612 4.612 4.961 -0.349 RESID 29 (L): CB 42.860 42.860 44.066 -1.206 RESID 30 (C): N 127.797 127.797 122.492 5.305 RESID 30 (C): HA 5.442 5.442 5.415 0.027 RESID 30 (C): CA 53.458 53.458 54.772 -1.314 RESID 30 (C): CB 43.152 43.152 28.897 14.255 RESID 30 (C): H 9.020 9.020 8.271 0.749 RESID 31 (C): N 120.526 120.526 123.135 -2.609 RESID 31 (C): HA 5.767 5.767 5.405 0.362 RESID 31 (C): C 173.200 173.200 174.422 -1.222 RESID 31 (C): CA 55.684 55.684 57.858 -2.174 RESID 31 (C): CB 49.066 49.066 30.326 18.740 RESID 31 (C): H 9.049 9.049 9.003 0.046 N HA C CA CB H RESID 3 (C): -5.097 0.742 -2.281 -3.507 22.363 -0.604 RESID 4 (Y): ----- -0.229 ----- 0.112 3.096 ----- RESID 5 (C): -1.808 -1.085 ----- -1.249 14.089 0.404 RESID 6 (R): 1.181 0.300 ----- 0.481 8.361 -0.352 RESID 7 (T): 8.320 1.450 ----- 0.318 3.826 0.953 RESID 8 (G): 1.046 ----- 0.540 0.433 ----- 0.471 RESID 9 (R): 0.956 0.088 1.291 -1.131 0.515 -0.142 RESID 10 (C): -2.190 0.286 0.998 -5.246 6.023 0.298 RESID 11 (A): 2.088 -0.175 -1.350 0.042 -0.499 -0.160 RESID 12 (T): -0.643 -0.013 -0.932 -0.471 -0.031 -0.200 RESID 13 (R): -1.292 -0.049 -1.526 0.375 -1.496 0.164 RESID 14 (E): -0.812 0.248 -0.081 -1.744 1.573 0.386 RESID 15 (S): 0.919 0.139 0.698 0.003 -0.474 0.485 RESID 16 (L): 2.397 -0.169 -0.131 1.290 -1.091 0.192 RESID 17 (S): 3.008 0.236 ----- -0.036 0.556 0.287 RESID 18 (G): -2.318 ----- ----- -0.160 ----- 0.241 RESID 19 (V): -1.569 0.211 ----- -1.195 2.925 0.414 RESID 20 (C): -6.455 0.361 2.616 -4.831 14.566 -1.024 RESID 22 (I): -0.409 -0.063 0.360 2.038 1.268 -0.245 RESID 23 (S): 3.953 0.031 ----- -0.529 -0.073 0.611 RESID 24 (G): -2.322 ----- -0.665 0.440 ----- 0.497 RESID 25 (R): -0.405 0.028 -0.680 -1.114 0.407 -0.055 RESID 26 (L): -0.404 0.266 ----- 0.811 0.440 -0.319 RESID 27 (Y): -1.100 0.078 ----- -3.164 -1.958 0.767 RESID 29 (L): ----- -0.349 ----- ----- -1.206 ----- RESID 30 (C): 5.305 0.027 ----- -1.314 14.255 0.749 RESID 31 (C): -2.609 0.362 -1.222 -2.174 18.740 0.046 DATA CS_STAT_INFO N RMS: 3.045 ppm Count: 26 Average Difference: -0.072 +/- 3.105 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 31 Average Difference: -0.143 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.240 ppm Count: 15 Average Difference: 0.158 +/- 1.273 ppm DATA CS_STAT_INFO CA RMS: 1.896 ppm Count: 27 Average Difference: 0.760 +/- 1.770 ppm DATA CS_STAT_INFO CB RMS: 8.046 ppm Count: 25 Average Difference: -4.268 +/- 6.962 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 26 Average Difference: -0.181 +/- 0.471 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.310 118.310 116.067 2.243 RESID 2 (T): HA 4.398 4.398 4.691 -0.293 RESID 2 (T): CA 62.489 62.489 61.992 0.497 RESID 2 (T): CB 70.031 70.031 69.437 0.594 RESID 2 (T): H 8.979 8.979 8.887 0.092 RESID 3 (C): N 123.108 123.108 128.469 -5.361 RESID 3 (C): HA 5.653 5.653 5.054 0.599 RESID 3 (C): C 172.018 172.018 174.624 -2.606 RESID 3 (C): CA 55.069 55.069 58.318 -3.249 RESID 3 (C): CB 49.718 49.718 27.527 22.191 RESID 3 (C): H 8.541 8.541 9.144 -0.603 RESID 4 (Y): HA 4.609 4.609 4.847 -0.238 RESID 4 (Y): CA 56.618 56.618 56.408 0.210 RESID 4 (Y): CB 42.182 42.182 39.230 2.952 RESID 5 (C): N 119.803 119.803 121.330 -1.527 RESID 5 (C): HA 4.612 4.612 5.573 -0.961 RESID 5 (C): CA 56.553 56.553 57.890 -1.337 RESID 5 (C): CB 42.208 42.208 27.596 14.612 RESID 5 (C): H 9.195 9.195 8.754 0.441 RESID 6 (R): N 123.484 123.484 122.045 1.439 RESID 6 (R): HA 5.333 5.333 4.977 0.356 RESID 6 (R): CA 55.045 55.045 54.412 0.633 RESID 6 (R): CB 40.925 40.925 32.119 8.806 RESID 6 (R): H 8.999 8.999 9.153 -0.154 RESID 7 (T): N 126.371 126.371 117.448 8.923 RESID 7 (T): HA 4.917 4.917 3.594 1.323 RESID 7 (T): CA 62.395 62.395 61.178 1.217 RESID 7 (T): CB 71.434 71.434 67.379 4.055 RESID 7 (T): H 9.531 9.531 8.595 0.936 RESID 8 (G): N 112.530 112.530 112.043 0.487 RESID 8 (G): C 172.685 172.685 171.882 0.803 RESID 8 (G): CA 44.809 44.809 44.285 0.524 RESID 8 (G): H 8.004 8.004 7.427 0.577 RESID 9 (R): N 119.486 119.486 119.252 0.234 RESID 9 (R): HA 4.283 4.283 4.308 -0.025 RESID 9 (R): C 176.627 176.627 175.122 1.505 RESID 9 (R): CA 55.748 55.748 56.724 -0.976 RESID 9 (R): CB 31.418 31.418 31.565 -0.147 RESID 9 (R): H 8.183 8.183 8.336 -0.153 RESID 10 (C): N 116.919 116.919 118.804 -1.885 RESID 10 (C): HA 4.874 4.874 4.543 0.331 RESID 10 (C): C 174.788 174.788 174.142 0.646 RESID 10 (C): CA 52.737 52.737 58.049 -5.312 RESID 10 (C): CB 35.343 35.343 28.973 6.370 RESID 10 (C): H 8.595 8.595 8.242 0.353 RESID 11 (A): N 124.805 124.805 121.955 2.850 RESID 11 (A): HA 4.433 4.433 4.593 -0.160 RESID 11 (A): C 177.552 177.552 178.609 -1.057 RESID 11 (A): CA 51.381 51.381 51.646 -0.265 RESID 11 (A): CB 19.400 19.400 19.637 -0.237 RESID 11 (A): H 8.590 8.590 8.626 -0.036 RESID 12 (T): N 114.885 114.885 115.239 -0.354 RESID 12 (T): HA 4.002 4.002 4.055 -0.053 RESID 12 (T): C 174.815 174.815 175.581 -0.766 RESID 12 (T): CA 65.118 65.118 65.576 -0.458 RESID 12 (T): CB 68.792 68.792 68.942 -0.150 RESID 12 (T): H 8.238 8.238 8.551 -0.313 RESID 13 (R): N 116.842 116.842 117.890 -1.048 RESID 13 (R): HA 4.148 4.148 4.141 0.007 RESID 13 (R): C 175.566 175.566 176.608 -1.042 RESID 13 (R): CA 57.592 57.592 57.657 -0.065 RESID 13 (R): CB 28.486 28.486 29.858 -1.372 RESID 13 (R): H 8.518 8.518 8.315 0.203 RESID 14 (E): N 117.264 117.264 118.195 -0.931 RESID 14 (E): HA 4.686 4.686 4.476 0.210 RESID 14 (E): C 176.183 176.183 176.273 -0.090 RESID 14 (E): CA 54.645 54.645 56.239 -1.594 RESID 14 (E): CB 32.073 32.073 30.566 1.507 RESID 14 (E): H 7.855 7.855 7.530 0.325 RESID 15 (S): N 114.972 114.972 115.079 -0.107 RESID 15 (S): HA 4.807 4.807 4.675 0.132 RESID 15 (S): C 174.427 174.427 173.819 0.608 RESID 15 (S): CA 56.875 56.875 56.255 0.620 RESID 15 (S): CB 65.036 65.036 65.359 -0.323 RESID 15 (S): H 9.273 9.273 8.906 0.367 RESID 16 (L): N 129.724 129.724 127.519 2.205 RESID 16 (L): HA 4.791 4.791 4.940 -0.149 RESID 16 (L): C 177.525 177.525 177.763 -0.238 RESID 16 (L): CA 56.384 56.384 54.943 1.441 RESID 16 (L): CB 41.437 41.437 42.372 -0.935 RESID 16 (L): H 9.076 9.076 8.917 0.159 RESID 17 (S): N 123.451 123.451 120.713 2.738 RESID 17 (S): HA 4.877 4.877 4.652 0.225 RESID 17 (S): CA 58.092 58.092 58.247 -0.155 RESID 17 (S): CB 65.350 65.350 65.345 0.005 RESID 17 (S): H 9.387 9.387 9.106 0.281 RESID 18 (G): N 107.233 107.233 110.077 -2.844 RESID 18 (G): CA 44.935 44.935 45.302 -0.367 RESID 18 (G): H 7.608 7.608 7.344 0.264 RESID 19 (V): N 118.833 118.833 120.392 -1.559 RESID 19 (V): HA 5.065 5.065 4.825 0.240 RESID 19 (V): CA 60.314 60.314 61.359 -1.045 RESID 19 (V): CB 35.289 35.289 32.571 2.718 RESID 19 (V): H 8.692 8.692 8.296 0.396 RESID 20 (C): N 121.714 121.714 127.663 -5.949 RESID 20 (C): HA 4.892 4.892 4.501 0.391 RESID 20 (C): C 176.328 176.328 173.748 2.580 RESID 20 (C): CA 54.476 54.476 59.640 -5.164 RESID 20 (C): CB 43.178 43.178 29.523 13.655 RESID 20 (C): H 8.133 8.133 9.171 -1.038 RESID 22 (I): N 124.351 124.351 123.434 0.917 RESID 22 (I): HA 4.341 4.341 4.352 -0.011 RESID 22 (I): C 176.380 176.380 175.834 0.546 RESID 22 (I): CA 61.260 61.260 60.050 1.210 RESID 22 (I): CB 40.877 40.877 41.010 -0.133 RESID 22 (I): H 8.865 8.865 9.075 -0.210 RESID 23 (S): N 124.886 124.886 120.051 4.835 RESID 23 (S): HA 4.108 4.108 4.035 0.073 RESID 23 (S): CA 58.444 58.444 58.871 -0.427 RESID 23 (S): CB 62.226 62.226 62.301 -0.075 RESID 23 (S): H 9.633 9.633 9.123 0.510 RESID 24 (G): N 104.151 104.151 108.156 -4.005 RESID 24 (G): C 173.429 173.429 173.842 -0.413 RESID 24 (G): CA 45.233 45.233 44.863 0.370 RESID 24 (G): H 8.635 8.635 8.202 0.433 RESID 25 (R): N 121.072 121.072 122.153 -1.081 RESID 25 (R): HA 4.580 4.580 4.679 -0.099 RESID 25 (R): C 174.701 174.701 175.135 -0.434 RESID 25 (R): CA 54.268 54.268 55.197 -0.929 RESID 25 (R): CB 32.556 32.556 32.330 0.227 RESID 25 (R): H 7.969 7.969 8.123 -0.154 RESID 26 (L): N 124.251 124.251 124.056 0.195 RESID 26 (L): HA 4.799 4.799 4.915 -0.116 RESID 26 (L): CA 55.937 55.937 55.262 0.675 RESID 26 (L): CB 42.847 42.847 42.443 0.404 RESID 26 (L): H 8.161 8.161 8.507 -0.346 RESID 27 (Y): N 122.809 122.809 123.913 -1.104 RESID 27 (Y): HA 4.786 4.786 4.784 0.002 RESID 27 (Y): CA 54.099 54.099 56.664 -2.565 RESID 27 (Y): CB 40.954 40.954 42.410 -1.456 RESID 27 (Y): H 9.173 9.173 9.092 0.081 RESID 29 (L): HA 4.612 4.612 5.052 -0.440 RESID 29 (L): CB 42.860 42.860 43.856 -0.996 RESID 30 (C): N 127.797 127.797 122.406 5.391 RESID 30 (C): HA 5.442 5.442 5.410 0.032 RESID 30 (C): CA 53.458 53.458 54.694 -1.236 RESID 30 (C): CB 43.152 43.152 28.640 14.512 RESID 30 (C): H 9.020 9.020 8.107 0.913 RESID 31 (C): N 120.526 120.526 123.429 -2.903 RESID 31 (C): HA 5.767 5.767 5.459 0.308 RESID 31 (C): C 173.200 173.200 174.506 -1.306 RESID 31 (C): CA 55.684 55.684 57.860 -2.176 RESID 31 (C): CB 49.066 49.066 29.951 19.115 RESID 31 (C): H 9.049 9.049 9.091 -0.042 N HA C CA CB H RESID 3 (C): -5.361 0.599 -2.606 -3.249 22.191 -0.603 RESID 4 (Y): ----- -0.238 ----- 0.210 2.952 ----- RESID 5 (C): -1.527 -0.961 ----- -1.337 14.612 0.441 RESID 6 (R): 1.439 0.356 ----- 0.633 8.806 -0.154 RESID 7 (T): 8.923 1.323 ----- 1.217 4.055 0.936 RESID 8 (G): 0.487 ----- 0.803 0.524 ----- 0.577 RESID 9 (R): 0.234 -0.025 1.505 -0.976 -0.147 -0.153 RESID 10 (C): -1.885 0.331 0.646 -5.312 6.370 0.353 RESID 11 (A): 2.850 -0.160 -1.057 -0.265 -0.237 -0.036 RESID 12 (T): -0.354 -0.053 -0.766 -0.458 -0.150 -0.313 RESID 13 (R): -1.048 0.007 -1.042 -0.065 -1.372 0.203 RESID 14 (E): -0.931 0.210 -0.090 -1.594 1.507 0.325 RESID 15 (S): -0.107 0.132 0.608 0.620 -0.323 0.367 RESID 16 (L): 2.205 -0.149 -0.238 1.441 -0.935 0.159 RESID 17 (S): 2.738 0.225 ----- -0.155 0.005 0.281 RESID 18 (G): -2.844 ----- ----- -0.367 ----- 0.264 RESID 19 (V): -1.559 0.240 ----- -1.045 2.718 0.396 RESID 20 (C): -5.949 0.391 2.580 -5.164 13.655 -1.038 RESID 22 (I): 0.917 -0.011 0.546 1.210 -0.133 -0.210 RESID 23 (S): 4.835 0.073 ----- -0.427 -0.075 0.510 RESID 24 (G): -4.005 ----- -0.413 0.370 ----- 0.433 RESID 25 (R): -1.081 -0.099 -0.434 -0.929 0.227 -0.154 RESID 26 (L): 0.195 -0.116 ----- 0.675 0.404 -0.346 RESID 27 (Y): -1.104 0.002 ----- -2.565 -1.456 0.081 RESID 29 (L): ----- -0.440 ----- ----- -0.996 ----- RESID 30 (C): 5.391 0.032 ----- -1.236 14.512 0.913 RESID 31 (C): -2.903 0.308 -1.306 -2.176 19.115 -0.042 DATA CS_STAT_INFO N RMS: 3.224 ppm Count: 26 Average Difference: -0.069 +/- 3.287 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 31 Average Difference: -0.119 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.221 ppm Count: 15 Average Difference: 0.084 +/- 1.261 ppm DATA CS_STAT_INFO CA RMS: 1.857 ppm Count: 27 Average Difference: 0.738 +/- 1.737 ppm DATA CS_STAT_INFO CB RMS: 8.070 ppm Count: 25 Average Difference: -4.236 +/- 7.010 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 26 Average Difference: -0.126 +/- 0.438 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.310 118.310 116.296 2.014 RESID 2 (T): HA 4.398 4.398 4.640 -0.242 RESID 2 (T): CA 62.489 62.489 61.483 1.006 RESID 2 (T): CB 70.031 70.031 69.907 0.124 RESID 2 (T): H 8.979 8.979 8.607 0.372 RESID 3 (C): N 123.108 123.108 128.404 -5.296 RESID 3 (C): HA 5.653 5.653 5.063 0.590 RESID 3 (C): C 172.018 172.018 174.410 -2.392 RESID 3 (C): CA 55.069 55.069 58.462 -3.393 RESID 3 (C): CB 49.718 49.718 27.140 22.578 RESID 3 (C): H 8.541 8.541 9.167 -0.626 RESID 4 (Y): HA 4.609 4.609 4.820 -0.211 RESID 4 (Y): CA 56.618 56.618 56.436 0.182 RESID 4 (Y): CB 42.182 42.182 39.114 3.068 RESID 5 (C): N 119.803 119.803 121.782 -1.979 RESID 5 (C): HA 4.612 4.612 5.594 -0.982 RESID 5 (C): CA 56.553 56.553 58.018 -1.465 RESID 5 (C): CB 42.208 42.208 27.485 14.723 RESID 5 (C): H 9.195 9.195 8.783 0.412 RESID 6 (R): N 123.484 123.484 122.366 1.118 RESID 6 (R): HA 5.333 5.333 5.018 0.315 RESID 6 (R): CA 55.045 55.045 54.471 0.574 RESID 6 (R): CB 40.925 40.925 32.293 8.632 RESID 6 (R): H 8.999 8.999 9.356 -0.357 RESID 7 (T): N 126.371 126.371 117.686 8.685 RESID 7 (T): HA 4.917 4.917 3.836 1.081 RESID 7 (T): CA 62.395 62.395 60.966 1.429 RESID 7 (T): CB 71.434 71.434 67.232 4.202 RESID 7 (T): H 9.531 9.531 8.612 0.919 RESID 8 (G): N 112.530 112.530 110.905 1.625 RESID 8 (G): C 172.685 172.685 171.899 0.786 RESID 8 (G): CA 44.809 44.809 44.349 0.460 RESID 8 (G): H 8.004 8.004 7.365 0.639 RESID 9 (R): N 119.486 119.486 118.709 0.777 RESID 9 (R): HA 4.283 4.283 4.256 0.027 RESID 9 (R): C 176.627 176.627 175.410 1.217 RESID 9 (R): CA 55.748 55.748 56.655 -0.907 RESID 9 (R): CB 31.418 31.418 31.009 0.409 RESID 9 (R): H 8.183 8.183 8.294 -0.111 RESID 10 (C): N 116.919 116.919 119.322 -2.403 RESID 10 (C): HA 4.874 4.874 4.596 0.278 RESID 10 (C): C 174.788 174.788 173.828 0.960 RESID 10 (C): CA 52.737 52.737 58.040 -5.303 RESID 10 (C): CB 35.343 35.343 29.426 5.917 RESID 10 (C): H 8.595 8.595 8.289 0.306 RESID 11 (A): N 124.805 124.805 122.543 2.262 RESID 11 (A): HA 4.433 4.433 4.584 -0.151 RESID 11 (A): C 177.552 177.552 178.736 -1.184 RESID 11 (A): CA 51.381 51.381 51.720 -0.339 RESID 11 (A): CB 19.400 19.400 19.832 -0.432 RESID 11 (A): H 8.590 8.590 8.952 -0.362 RESID 12 (T): N 114.885 114.885 115.459 -0.574 RESID 12 (T): HA 4.002 4.002 4.033 -0.031 RESID 12 (T): C 174.815 174.815 175.880 -1.065 RESID 12 (T): CA 65.118 65.118 65.071 0.047 RESID 12 (T): CB 68.792 68.792 68.787 0.005 RESID 12 (T): H 8.238 8.238 8.453 -0.215 RESID 13 (R): N 116.842 116.842 117.796 -0.954 RESID 13 (R): HA 4.148 4.148 4.191 -0.043 RESID 13 (R): C 175.566 175.566 176.968 -1.402 RESID 13 (R): CA 57.592 57.592 57.076 0.516 RESID 13 (R): CB 28.486 28.486 29.844 -1.358 RESID 13 (R): H 8.518 8.518 8.407 0.111 RESID 14 (E): N 117.264 117.264 118.200 -0.936 RESID 14 (E): HA 4.686 4.686 4.500 0.186 RESID 14 (E): C 176.183 176.183 176.390 -0.207 RESID 14 (E): CA 54.645 54.645 56.460 -1.815 RESID 14 (E): CB 32.073 32.073 30.537 1.536 RESID 14 (E): H 7.855 7.855 7.480 0.375 RESID 15 (S): N 114.972 114.972 114.877 0.095 RESID 15 (S): HA 4.807 4.807 4.666 0.141 RESID 15 (S): C 174.427 174.427 173.645 0.782 RESID 15 (S): CA 56.875 56.875 56.242 0.633 RESID 15 (S): CB 65.036 65.036 65.208 -0.172 RESID 15 (S): H 9.273 9.273 8.794 0.479 RESID 16 (L): N 129.724 129.724 127.695 2.029 RESID 16 (L): HA 4.791 4.791 5.006 -0.215 RESID 16 (L): C 177.525 177.525 177.787 -0.262 RESID 16 (L): CA 56.384 56.384 54.722 1.662 RESID 16 (L): CB 41.437 41.437 42.510 -1.073 RESID 16 (L): H 9.076 9.076 8.865 0.211 RESID 17 (S): N 123.451 123.451 120.853 2.598 RESID 17 (S): HA 4.877 4.877 4.623 0.254 RESID 17 (S): CA 58.092 58.092 58.139 -0.048 RESID 17 (S): CB 65.350 65.350 64.731 0.619 RESID 17 (S): H 9.387 9.387 8.942 0.445 RESID 18 (G): N 107.233 107.233 109.476 -2.243 RESID 18 (G): CA 44.935 44.935 45.005 -0.070 RESID 18 (G): H 7.608 7.608 7.331 0.277 RESID 19 (V): N 118.833 118.833 120.562 -1.729 RESID 19 (V): HA 5.065 5.065 4.735 0.330 RESID 19 (V): CA 60.314 60.314 61.410 -1.096 RESID 19 (V): CB 35.289 35.289 32.651 2.638 RESID 19 (V): H 8.692 8.692 8.321 0.371 RESID 20 (C): N 121.714 121.714 128.060 -6.346 RESID 20 (C): HA 4.892 4.892 4.495 0.397 RESID 20 (C): C 176.328 176.328 173.710 2.618 RESID 20 (C): CA 54.476 54.476 59.651 -5.175 RESID 20 (C): CB 43.178 43.178 28.572 14.606 RESID 20 (C): H 8.133 8.133 9.188 -1.055 RESID 22 (I): N 124.351 124.351 125.450 -1.099 RESID 22 (I): HA 4.341 4.341 4.427 -0.086 RESID 22 (I): C 176.380 176.380 176.086 0.294 RESID 22 (I): CA 61.260 61.260 58.917 2.343 RESID 22 (I): CB 40.877 40.877 39.579 1.298 RESID 22 (I): H 8.865 8.865 9.046 -0.181 RESID 23 (S): N 124.886 124.886 122.584 2.302 RESID 23 (S): HA 4.108 4.108 4.097 0.011 RESID 23 (S): CA 58.444 58.444 59.259 -0.815 RESID 23 (S): CB 62.226 62.226 61.316 0.910 RESID 23 (S): H 9.633 9.633 9.077 0.556 RESID 24 (G): N 104.151 104.151 107.125 -2.974 RESID 24 (G): C 173.429 173.429 173.892 -0.463 RESID 24 (G): CA 45.233 45.233 45.209 0.024 RESID 24 (G): H 8.635 8.635 8.571 0.064 RESID 25 (R): N 121.072 121.072 121.422 -0.350 RESID 25 (R): HA 4.580 4.580 4.522 0.058 RESID 25 (R): C 174.701 174.701 175.087 -0.386 RESID 25 (R): CA 54.268 54.268 55.511 -1.243 RESID 25 (R): CB 32.556 32.556 32.146 0.410 RESID 25 (R): H 7.969 7.969 8.037 -0.068 RESID 26 (L): N 124.251 124.251 124.006 0.245 RESID 26 (L): HA 4.799 4.799 4.683 0.116 RESID 26 (L): CA 55.937 55.937 54.963 0.974 RESID 26 (L): CB 42.847 42.847 42.494 0.353 RESID 26 (L): H 8.161 8.161 8.435 -0.274 RESID 27 (Y): N 122.809 122.809 124.165 -1.356 RESID 27 (Y): HA 4.786 4.786 4.668 0.118 RESID 27 (Y): CA 54.099 54.099 57.384 -3.285 RESID 27 (Y): CB 40.954 40.954 42.773 -1.819 RESID 27 (Y): H 9.173 9.173 8.797 0.376 RESID 29 (L): HA 4.612 4.612 5.245 -0.633 RESID 29 (L): CB 42.860 42.860 44.492 -1.632 RESID 30 (C): N 127.797 127.797 122.424 5.373 RESID 30 (C): HA 5.442 5.442 5.430 0.012 RESID 30 (C): CA 53.458 53.458 54.858 -1.400 RESID 30 (C): CB 43.152 43.152 29.062 14.090 RESID 30 (C): H 9.020 9.020 8.230 0.790 RESID 31 (C): N 120.526 120.526 122.984 -2.458 RESID 31 (C): HA 5.767 5.767 5.338 0.429 RESID 31 (C): C 173.200 173.200 174.530 -1.330 RESID 31 (C): CA 55.684 55.684 57.856 -2.172 RESID 31 (C): CB 49.066 49.066 30.069 18.997 RESID 31 (C): H 9.049 9.049 9.049 -0.000 N HA C CA CB H RESID 3 (C): -5.296 0.590 -2.392 -3.393 22.578 -0.626 RESID 4 (Y): ----- -0.211 ----- 0.182 3.068 ----- RESID 5 (C): -1.979 -0.982 ----- -1.465 14.723 0.412 RESID 6 (R): 1.118 0.315 ----- 0.574 8.632 -0.357 RESID 7 (T): 8.685 1.081 ----- 1.429 4.202 0.919 RESID 8 (G): 1.625 ----- 0.786 0.460 ----- 0.639 RESID 9 (R): 0.777 0.027 1.217 -0.907 0.409 -0.111 RESID 10 (C): -2.403 0.278 0.960 -5.303 5.917 0.306 RESID 11 (A): 2.262 -0.151 -1.184 -0.339 -0.432 -0.362 RESID 12 (T): -0.574 -0.031 -1.065 0.047 0.005 -0.215 RESID 13 (R): -0.954 -0.043 -1.402 0.516 -1.358 0.111 RESID 14 (E): -0.936 0.186 -0.207 -1.815 1.536 0.375 RESID 15 (S): 0.095 0.141 0.782 0.633 -0.172 0.479 RESID 16 (L): 2.029 -0.215 -0.262 1.662 -1.073 0.211 RESID 17 (S): 2.598 0.254 ----- -0.048 0.619 0.445 RESID 18 (G): -2.243 ----- ----- -0.070 ----- 0.277 RESID 19 (V): -1.729 0.330 ----- -1.096 2.638 0.371 RESID 20 (C): -6.346 0.397 2.618 -5.175 14.606 -1.055 RESID 22 (I): -1.099 -0.086 0.294 2.343 1.298 -0.181 RESID 23 (S): 2.302 0.011 ----- -0.815 0.910 0.556 RESID 24 (G): -2.974 ----- -0.463 0.024 ----- 0.064 RESID 25 (R): -0.350 0.058 -0.386 -1.243 0.410 -0.068 RESID 26 (L): 0.245 0.116 ----- 0.974 0.353 -0.274 RESID 27 (Y): -1.356 0.118 ----- -3.285 -1.819 0.376 RESID 29 (L): ----- -0.633 ----- ----- -1.632 ----- RESID 30 (C): 5.373 0.012 ----- -1.400 14.090 0.790 RESID 31 (C): -2.458 0.429 -1.330 -2.172 18.997 -0.000 DATA CS_STAT_INFO N RMS: 3.041 ppm Count: 26 Average Difference: 0.061 +/- 3.100 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 31 Average Difference: -0.124 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.239 ppm Count: 15 Average Difference: 0.136 +/- 1.275 ppm DATA CS_STAT_INFO CA RMS: 1.992 ppm Count: 27 Average Difference: 0.692 +/- 1.904 ppm DATA CS_STAT_INFO CB RMS: 8.143 ppm Count: 25 Average Difference: -4.345 +/- 7.029 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 26 Average Difference: -0.133 +/- 0.449 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.310 118.310 116.149 2.161 RESID 2 (T): HA 4.398 4.398 4.641 -0.243 RESID 2 (T): CA 62.489 62.489 61.982 0.507 RESID 2 (T): CB 70.031 70.031 69.596 0.435 RESID 2 (T): H 8.979 8.979 8.450 0.529 RESID 3 (C): N 123.108 123.108 128.506 -5.398 RESID 3 (C): HA 5.653 5.653 4.999 0.654 RESID 3 (C): C 172.018 172.018 174.606 -2.588 RESID 3 (C): CA 55.069 55.069 58.377 -3.308 RESID 3 (C): CB 49.718 49.718 27.333 22.385 RESID 3 (C): H 8.541 8.541 9.146 -0.605 RESID 4 (Y): HA 4.609 4.609 4.832 -0.223 RESID 4 (Y): CA 56.618 56.618 56.390 0.228 RESID 4 (Y): CB 42.182 42.182 39.150 3.033 RESID 5 (C): N 119.803 119.803 121.329 -1.526 RESID 5 (C): HA 4.612 4.612 5.637 -1.025 RESID 5 (C): CA 56.553 56.553 57.963 -1.410 RESID 5 (C): CB 42.208 42.208 27.722 14.486 RESID 5 (C): H 9.195 9.195 8.763 0.432 RESID 6 (R): N 123.484 123.484 122.431 1.053 RESID 6 (R): HA 5.333 5.333 4.985 0.348 RESID 6 (R): CA 55.045 55.045 54.526 0.519 RESID 6 (R): CB 40.925 40.925 32.307 8.618 RESID 6 (R): H 8.999 8.999 9.140 -0.141 RESID 7 (T): N 126.371 126.371 117.486 8.885 RESID 7 (T): HA 4.917 4.917 3.627 1.290 RESID 7 (T): CA 62.395 62.395 60.882 1.513 RESID 7 (T): CB 71.434 71.434 67.226 4.208 RESID 7 (T): H 9.531 9.531 8.610 0.921 RESID 8 (G): N 112.530 112.530 111.215 1.315 RESID 8 (G): C 172.685 172.685 171.763 0.922 RESID 8 (G): CA 44.809 44.809 44.437 0.372 RESID 8 (G): H 8.004 8.004 7.319 0.685 RESID 9 (R): N 119.486 119.486 119.324 0.162 RESID 9 (R): HA 4.283 4.283 4.292 -0.009 RESID 9 (R): C 176.627 176.627 174.984 1.643 RESID 9 (R): CA 55.748 55.748 56.821 -1.073 RESID 9 (R): CB 31.418 31.418 31.322 0.096 RESID 9 (R): H 8.183 8.183 8.355 -0.172 RESID 10 (C): N 116.919 116.919 120.522 -3.603 RESID 10 (C): HA 4.874 4.874 4.584 0.290 RESID 10 (C): C 174.788 174.788 174.156 0.632 RESID 10 (C): CA 52.737 52.737 58.063 -5.326 RESID 10 (C): CB 35.343 35.343 28.627 6.716 RESID 10 (C): H 8.595 8.595 8.222 0.373 RESID 11 (A): N 124.805 124.805 122.126 2.679 RESID 11 (A): HA 4.433 4.433 4.617 -0.184 RESID 11 (A): C 177.552 177.552 178.779 -1.227 RESID 11 (A): CA 51.381 51.381 51.623 -0.242 RESID 11 (A): CB 19.400 19.400 19.914 -0.514 RESID 11 (A): H 8.590 8.590 9.005 -0.415 RESID 12 (T): N 114.885 114.885 115.458 -0.573 RESID 12 (T): HA 4.002 4.002 4.020 -0.018 RESID 12 (T): C 174.815 174.815 175.807 -0.992 RESID 12 (T): CA 65.118 65.118 65.201 -0.083 RESID 12 (T): CB 68.792 68.792 68.792 -0.000 RESID 12 (T): H 8.238 8.238 8.442 -0.204 RESID 13 (R): N 116.842 116.842 117.797 -0.955 RESID 13 (R): HA 4.148 4.148 4.190 -0.042 RESID 13 (R): C 175.566 175.566 176.904 -1.338 RESID 13 (R): CA 57.592 57.592 57.036 0.556 RESID 13 (R): CB 28.486 28.486 29.762 -1.276 RESID 13 (R): H 8.518 8.518 8.427 0.091 RESID 14 (E): N 117.264 117.264 118.387 -1.123 RESID 14 (E): HA 4.686 4.686 4.545 0.141 RESID 14 (E): C 176.183 176.183 176.256 -0.073 RESID 14 (E): CA 54.645 54.645 56.327 -1.682 RESID 14 (E): CB 32.073 32.073 30.589 1.484 RESID 14 (E): H 7.855 7.855 7.441 0.414 RESID 15 (S): N 114.972 114.972 114.347 0.625 RESID 15 (S): HA 4.807 4.807 4.671 0.136 RESID 15 (S): C 174.427 174.427 173.796 0.631 RESID 15 (S): CA 56.875 56.875 57.003 -0.128 RESID 15 (S): CB 65.036 65.036 65.608 -0.572 RESID 15 (S): H 9.273 9.273 8.807 0.466 RESID 16 (L): N 129.724 129.724 127.432 2.292 RESID 16 (L): HA 4.791 4.791 4.984 -0.193 RESID 16 (L): C 177.525 177.525 177.643 -0.118 RESID 16 (L): CA 56.384 56.384 54.802 1.582 RESID 16 (L): CB 41.437 41.437 42.299 -0.862 RESID 16 (L): H 9.076 9.076 8.886 0.190 RESID 17 (S): N 123.451 123.451 120.935 2.516 RESID 17 (S): HA 4.877 4.877 4.645 0.232 RESID 17 (S): CA 58.092 58.092 58.038 0.054 RESID 17 (S): CB 65.350 65.350 64.814 0.536 RESID 17 (S): H 9.387 9.387 9.087 0.300 RESID 18 (G): N 107.233 107.233 109.467 -2.234 RESID 18 (G): CA 44.935 44.935 45.102 -0.167 RESID 18 (G): H 7.608 7.608 7.279 0.329 RESID 19 (V): N 118.833 118.833 120.197 -1.364 RESID 19 (V): HA 5.065 5.065 4.808 0.257 RESID 19 (V): CA 60.314 60.314 61.540 -1.226 RESID 19 (V): CB 35.289 35.289 33.134 2.155 RESID 19 (V): H 8.692 8.692 8.256 0.436 RESID 20 (C): N 121.714 121.714 128.066 -6.352 RESID 20 (C): HA 4.892 4.892 4.565 0.327 RESID 20 (C): C 176.328 176.328 173.621 2.707 RESID 20 (C): CA 54.476 54.476 59.185 -4.709 RESID 20 (C): CB 43.178 43.178 29.207 13.971 RESID 20 (C): H 8.133 8.133 9.230 -1.097 RESID 22 (I): N 124.351 124.351 124.709 -0.358 RESID 22 (I): HA 4.341 4.341 4.315 0.026 RESID 22 (I): C 176.380 176.380 175.559 0.821 RESID 22 (I): CA 61.260 61.260 60.376 0.884 RESID 22 (I): CB 40.877 40.877 40.914 -0.037 RESID 22 (I): H 8.865 8.865 9.117 -0.252 RESID 23 (S): N 124.886 124.886 123.475 1.411 RESID 23 (S): HA 4.108 4.108 4.139 -0.031 RESID 23 (S): CA 58.444 58.444 58.719 -0.275 RESID 23 (S): CB 62.226 62.226 61.816 0.410 RESID 23 (S): H 9.633 9.633 8.950 0.683 RESID 24 (G): N 104.151 104.151 106.218 -2.067 RESID 24 (G): C 173.429 173.429 174.001 -0.572 RESID 24 (G): CA 45.233 45.233 45.417 -0.184 RESID 24 (G): H 8.635 8.635 8.633 0.002 RESID 25 (R): N 121.072 121.072 121.461 -0.389 RESID 25 (R): HA 4.580 4.580 4.724 -0.144 RESID 25 (R): C 174.701 174.701 174.925 -0.224 RESID 25 (R): CA 54.268 54.268 54.810 -0.542 RESID 25 (R): CB 32.556 32.556 32.457 0.099 RESID 25 (R): H 7.969 7.969 7.874 0.095 RESID 26 (L): N 124.251 124.251 124.683 -0.432 RESID 26 (L): HA 4.799 4.799 4.892 -0.093 RESID 26 (L): CA 55.937 55.937 55.370 0.567 RESID 26 (L): CB 42.847 42.847 42.569 0.278 RESID 26 (L): H 8.161 8.161 8.585 -0.424 RESID 27 (Y): N 122.809 122.809 123.022 -0.213 RESID 27 (Y): HA 4.786 4.786 4.823 -0.037 RESID 27 (Y): CA 54.099 54.099 56.699 -2.600 RESID 27 (Y): CB 40.954 40.954 42.524 -1.570 RESID 27 (Y): H 9.173 9.173 9.062 0.111 RESID 29 (L): HA 4.612 4.612 5.038 -0.426 RESID 29 (L): CB 42.860 42.860 43.665 -0.805 RESID 30 (C): N 127.797 127.797 122.300 5.497 RESID 30 (C): HA 5.442 5.442 5.423 0.019 RESID 30 (C): CA 53.458 53.458 54.671 -1.213 RESID 30 (C): CB 43.152 43.152 28.548 14.604 RESID 30 (C): H 9.020 9.020 8.113 0.907 RESID 31 (C): N 120.526 120.526 123.563 -3.037 RESID 31 (C): HA 5.767 5.767 5.336 0.431 RESID 31 (C): C 173.200 173.200 174.461 -1.261 RESID 31 (C): CA 55.684 55.684 57.897 -2.213 RESID 31 (C): CB 49.066 49.066 29.818 19.248 RESID 31 (C): H 9.049 9.049 9.053 -0.004 N HA C CA CB H RESID 3 (C): -5.398 0.654 -2.588 -3.308 22.385 -0.605 RESID 4 (Y): ----- -0.223 ----- 0.228 3.033 ----- RESID 5 (C): -1.526 -1.025 ----- -1.410 14.486 0.432 RESID 6 (R): 1.053 0.348 ----- 0.519 8.618 -0.141 RESID 7 (T): 8.885 1.290 ----- 1.513 4.208 0.921 RESID 8 (G): 1.315 ----- 0.922 0.372 ----- 0.685 RESID 9 (R): 0.162 -0.009 1.643 -1.073 0.096 -0.172 RESID 10 (C): -3.603 0.290 0.632 -5.326 6.716 0.373 RESID 11 (A): 2.679 -0.184 -1.227 -0.242 -0.514 -0.415 RESID 12 (T): -0.573 -0.018 -0.992 -0.083 -0.000 -0.204 RESID 13 (R): -0.955 -0.042 -1.338 0.556 -1.276 0.091 RESID 14 (E): -1.123 0.141 -0.073 -1.682 1.484 0.414 RESID 15 (S): 0.625 0.136 0.631 -0.128 -0.572 0.466 RESID 16 (L): 2.292 -0.193 -0.118 1.582 -0.862 0.190 RESID 17 (S): 2.516 0.232 ----- 0.054 0.536 0.300 RESID 18 (G): -2.234 ----- ----- -0.167 ----- 0.329 RESID 19 (V): -1.364 0.257 ----- -1.226 2.155 0.436 RESID 20 (C): -6.352 0.327 2.707 -4.709 13.971 -1.097 RESID 22 (I): -0.358 0.026 0.821 0.884 -0.037 -0.252 RESID 23 (S): 1.411 -0.031 ----- -0.275 0.410 0.683 RESID 24 (G): -2.067 ----- -0.572 -0.184 ----- 0.002 RESID 25 (R): -0.389 -0.144 -0.224 -0.542 0.099 0.095 RESID 26 (L): -0.432 -0.093 ----- 0.567 0.278 -0.424 RESID 27 (Y): -0.213 -0.037 ----- -2.600 -1.570 0.111 RESID 29 (L): ----- -0.426 ----- ----- -0.805 ----- RESID 30 (C): 5.497 0.019 ----- -1.213 14.604 0.907 RESID 31 (C): -3.037 0.431 -1.261 -2.213 19.248 -0.004 DATA CS_STAT_INFO N RMS: 3.076 ppm Count: 26 Average Difference: 0.040 +/- 3.137 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 31 Average Difference: -0.121 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.299 ppm Count: 15 Average Difference: 0.069 +/- 1.343 ppm DATA CS_STAT_INFO CA RMS: 1.821 ppm Count: 27 Average Difference: 0.726 +/- 1.702 ppm DATA CS_STAT_INFO CB RMS: 8.124 ppm Count: 25 Average Difference: -4.285 +/- 7.044 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 26 Average Difference: -0.140 +/- 0.474 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.310 118.310 116.444 1.866 RESID 2 (T): HA 4.398 4.398 4.665 -0.267 RESID 2 (T): CA 62.489 62.489 61.614 0.875 RESID 2 (T): CB 70.031 70.031 70.003 0.028 RESID 2 (T): H 8.979 8.979 8.768 0.211 RESID 3 (C): N 123.108 123.108 128.297 -5.189 RESID 3 (C): HA 5.653 5.653 5.093 0.560 RESID 3 (C): C 172.018 172.018 174.365 -2.347 RESID 3 (C): CA 55.069 55.069 58.376 -3.307 RESID 3 (C): CB 49.718 49.718 27.216 22.502 RESID 3 (C): H 8.541 8.541 9.160 -0.619 RESID 4 (Y): HA 4.609 4.609 4.835 -0.226 RESID 4 (Y): CA 56.618 56.618 56.394 0.224 RESID 4 (Y): CB 42.182 42.182 39.145 3.037 RESID 5 (C): N 119.803 119.803 121.297 -1.494 RESID 5 (C): HA 4.612 4.612 5.664 -1.052 RESID 5 (C): CA 56.553 56.553 57.846 -1.293 RESID 5 (C): CB 42.208 42.208 27.696 14.512 RESID 5 (C): H 9.195 9.195 8.752 0.443 RESID 6 (R): N 123.484 123.484 122.325 1.159 RESID 6 (R): HA 5.333 5.333 5.006 0.327 RESID 6 (R): CA 55.045 55.045 54.517 0.527 RESID 6 (R): CB 40.925 40.925 32.255 8.671 RESID 6 (R): H 8.999 8.999 9.225 -0.226 RESID 7 (T): N 126.371 126.371 117.399 8.972 RESID 7 (T): HA 4.917 4.917 3.563 1.354 RESID 7 (T): CA 62.395 62.395 61.208 1.187 RESID 7 (T): CB 71.434 71.434 67.469 3.965 RESID 7 (T): H 9.531 9.531 8.709 0.822 RESID 8 (G): N 112.530 112.530 110.685 1.845 RESID 8 (G): C 172.685 172.685 172.079 0.606 RESID 8 (G): CA 44.809 44.809 44.658 0.151 RESID 8 (G): H 8.004 8.004 7.494 0.510 RESID 9 (R): N 119.486 119.486 119.126 0.360 RESID 9 (R): HA 4.283 4.283 4.402 -0.119 RESID 9 (R): C 176.627 176.627 175.310 1.317 RESID 9 (R): CA 55.748 55.748 56.614 -0.865 RESID 9 (R): CB 31.418 31.418 31.669 -0.251 RESID 9 (R): H 8.183 8.183 8.362 -0.179 RESID 10 (C): N 116.919 116.919 117.102 -0.183 RESID 10 (C): HA 4.874 4.874 4.534 0.340 RESID 10 (C): C 174.788 174.788 174.233 0.555 RESID 10 (C): CA 52.737 52.737 58.035 -5.298 RESID 10 (C): CB 35.343 35.343 28.960 6.383 RESID 10 (C): H 8.595 8.595 8.163 0.432 RESID 11 (A): N 124.805 124.805 122.496 2.309 RESID 11 (A): HA 4.433 4.433 4.563 -0.130 RESID 11 (A): C 177.552 177.552 178.739 -1.187 RESID 11 (A): CA 51.381 51.381 51.721 -0.340 RESID 11 (A): CB 19.400 19.400 19.549 -0.149 RESID 11 (A): H 8.590 8.590 8.718 -0.128 RESID 12 (T): N 114.885 114.885 115.474 -0.589 RESID 12 (T): HA 4.002 4.002 4.064 -0.062 RESID 12 (T): C 174.815 174.815 175.574 -0.759 RESID 12 (T): CA 65.118 65.118 65.515 -0.397 RESID 12 (T): CB 68.792 68.792 68.796 -0.004 RESID 12 (T): H 8.238 8.238 8.471 -0.233 RESID 13 (R): N 116.842 116.842 118.183 -1.341 RESID 13 (R): HA 4.148 4.148 4.213 -0.065 RESID 13 (R): C 175.566 175.566 177.036 -1.470 RESID 13 (R): CA 57.592 57.592 57.135 0.457 RESID 13 (R): CB 28.486 28.486 29.957 -1.471 RESID 13 (R): H 8.518 8.518 8.345 0.173 RESID 14 (E): N 117.264 117.264 118.131 -0.867 RESID 14 (E): HA 4.686 4.686 4.412 0.274 RESID 14 (E): C 176.183 176.183 176.340 -0.157 RESID 14 (E): CA 54.645 54.645 56.414 -1.769 RESID 14 (E): CB 32.073 32.073 30.555 1.518 RESID 14 (E): H 7.855 7.855 7.451 0.404 RESID 15 (S): N 114.972 114.972 114.689 0.283 RESID 15 (S): HA 4.807 4.807 4.643 0.164 RESID 15 (S): C 174.427 174.427 173.484 0.943 RESID 15 (S): CA 56.875 56.875 56.686 0.189 RESID 15 (S): CB 65.036 65.036 65.424 -0.388 RESID 15 (S): H 9.273 9.273 8.760 0.513 RESID 16 (L): N 129.724 129.724 127.183 2.541 RESID 16 (L): HA 4.791 4.791 4.869 -0.078 RESID 16 (L): C 177.525 177.525 177.860 -0.335 RESID 16 (L): CA 56.384 56.384 54.918 1.466 RESID 16 (L): CB 41.437 41.437 42.323 -0.886 RESID 16 (L): H 9.076 9.076 8.880 0.196 RESID 17 (S): N 123.451 123.451 120.580 2.871 RESID 17 (S): HA 4.877 4.877 4.648 0.229 RESID 17 (S): CA 58.092 58.092 58.051 0.041 RESID 17 (S): CB 65.350 65.350 64.842 0.508 RESID 17 (S): H 9.387 9.387 9.145 0.242 RESID 18 (G): N 107.233 107.233 109.894 -2.661 RESID 18 (G): CA 44.935 44.935 45.276 -0.341 RESID 18 (G): H 7.608 7.608 7.330 0.278 RESID 19 (V): N 118.833 118.833 120.701 -1.868 RESID 19 (V): HA 5.065 5.065 4.830 0.235 RESID 19 (V): CA 60.314 60.314 60.915 -0.601 RESID 19 (V): CB 35.289 35.289 32.378 2.911 RESID 19 (V): H 8.692 8.692 8.225 0.467 RESID 20 (C): N 121.714 121.714 127.931 -6.217 RESID 20 (C): HA 4.892 4.892 4.488 0.404 RESID 20 (C): C 176.328 176.328 173.777 2.551 RESID 20 (C): CA 54.476 54.476 59.834 -5.358 RESID 20 (C): CB 43.178 43.178 29.571 13.607 RESID 20 (C): H 8.133 8.133 9.181 -1.048 RESID 22 (I): N 124.351 124.351 123.611 0.740 RESID 22 (I): HA 4.341 4.341 4.338 0.003 RESID 22 (I): C 176.380 176.380 176.027 0.353 RESID 22 (I): CA 61.260 61.260 60.065 1.196 RESID 22 (I): CB 40.877 40.877 40.857 0.020 RESID 22 (I): H 8.865 8.865 9.056 -0.191 RESID 23 (S): N 124.886 124.886 123.018 1.868 RESID 23 (S): HA 4.108 4.108 4.068 0.040 RESID 23 (S): CA 58.444 58.444 59.075 -0.631 RESID 23 (S): CB 62.226 62.226 62.383 -0.157 RESID 23 (S): H 9.633 9.633 9.228 0.405 RESID 24 (G): N 104.151 104.151 107.154 -3.003 RESID 24 (G): C 173.429 173.429 173.769 -0.340 RESID 24 (G): CA 45.233 45.233 45.042 0.191 RESID 24 (G): H 8.635 8.635 8.423 0.212 RESID 25 (R): N 121.072 121.072 120.951 0.121 RESID 25 (R): HA 4.580 4.580 4.734 -0.154 RESID 25 (R): C 174.701 174.701 175.124 -0.423 RESID 25 (R): CA 54.268 54.268 54.632 -0.364 RESID 25 (R): CB 32.556 32.556 32.636 -0.080 RESID 25 (R): H 7.969 7.969 8.090 -0.121 RESID 26 (L): N 124.251 124.251 126.120 -1.869 RESID 26 (L): HA 4.799 4.799 4.669 0.130 RESID 26 (L): CA 55.937 55.937 55.557 0.380 RESID 26 (L): CB 42.847 42.847 42.318 0.529 RESID 26 (L): H 8.161 8.161 8.638 -0.477 RESID 27 (Y): N 122.809 122.809 123.798 -0.989 RESID 27 (Y): HA 4.786 4.786 4.806 -0.020 RESID 27 (Y): CA 54.099 54.099 56.898 -2.799 RESID 27 (Y): CB 40.954 40.954 42.748 -1.794 RESID 27 (Y): H 9.173 9.173 9.271 -0.098 RESID 29 (L): HA 4.612 4.612 5.082 -0.470 RESID 29 (L): CB 42.860 42.860 43.745 -0.885 RESID 30 (C): N 127.797 127.797 122.215 5.582 RESID 30 (C): HA 5.442 5.442 5.387 0.055 RESID 30 (C): CA 53.458 53.458 54.660 -1.202 RESID 30 (C): CB 43.152 43.152 28.422 14.730 RESID 30 (C): H 9.020 9.020 8.090 0.930 RESID 31 (C): N 120.526 120.526 123.688 -3.162 RESID 31 (C): HA 5.767 5.767 5.346 0.421 RESID 31 (C): C 173.200 173.200 174.327 -1.127 RESID 31 (C): CA 55.684 55.684 57.802 -2.118 RESID 31 (C): CB 49.066 49.066 29.714 19.352 RESID 31 (C): H 9.049 9.049 9.070 -0.021 N HA C CA CB H RESID 3 (C): -5.189 0.560 -2.347 -3.307 22.502 -0.619 RESID 4 (Y): ----- -0.226 ----- 0.224 3.037 ----- RESID 5 (C): -1.494 -1.052 ----- -1.293 14.512 0.443 RESID 6 (R): 1.159 0.327 ----- 0.527 8.671 -0.226 RESID 7 (T): 8.972 1.354 ----- 1.187 3.965 0.822 RESID 8 (G): 1.845 ----- 0.606 0.151 ----- 0.510 RESID 9 (R): 0.360 -0.119 1.317 -0.865 -0.251 -0.179 RESID 10 (C): -0.183 0.340 0.555 -5.298 6.383 0.432 RESID 11 (A): 2.309 -0.130 -1.187 -0.340 -0.149 -0.128 RESID 12 (T): -0.589 -0.062 -0.759 -0.397 -0.004 -0.233 RESID 13 (R): -1.341 -0.065 -1.470 0.457 -1.471 0.173 RESID 14 (E): -0.867 0.274 -0.157 -1.769 1.518 0.404 RESID 15 (S): 0.283 0.164 0.943 0.189 -0.388 0.513 RESID 16 (L): 2.541 -0.078 -0.335 1.466 -0.886 0.196 RESID 17 (S): 2.871 0.229 ----- 0.041 0.508 0.242 RESID 18 (G): -2.661 ----- ----- -0.341 ----- 0.278 RESID 19 (V): -1.868 0.235 ----- -0.601 2.911 0.467 RESID 20 (C): -6.217 0.404 2.551 -5.358 13.607 -1.048 RESID 22 (I): 0.740 0.003 0.353 1.196 0.020 -0.191 RESID 23 (S): 1.868 0.040 ----- -0.631 -0.157 0.405 RESID 24 (G): -3.003 ----- -0.340 0.191 ----- 0.212 RESID 25 (R): 0.121 -0.154 -0.423 -0.364 -0.080 -0.121 RESID 26 (L): -1.869 0.130 ----- 0.380 0.529 -0.477 RESID 27 (Y): -0.989 -0.020 ----- -2.799 -1.794 -0.098 RESID 29 (L): ----- -0.470 ----- ----- -0.885 ----- RESID 30 (C): 5.582 0.055 ----- -1.202 14.730 0.930 RESID 31 (C): -3.162 0.421 -1.127 -2.118 19.352 -0.021 DATA CS_STAT_INFO N RMS: 3.094 ppm Count: 26 Average Difference: -0.042 +/- 3.155 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 31 Average Difference: -0.126 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.191 ppm Count: 15 Average Difference: 0.121 +/- 1.227 ppm DATA CS_STAT_INFO CA RMS: 1.874 ppm Count: 27 Average Difference: 0.733 +/- 1.758 ppm DATA CS_STAT_INFO CB RMS: 8.131 ppm Count: 25 Average Difference: -4.248 +/- 7.076 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 26 Average Difference: -0.111 +/- 0.442 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.310 118.310 116.195 2.115 RESID 2 (T): HA 4.398 4.398 4.711 -0.313 RESID 2 (T): CA 62.489 62.489 61.533 0.956 RESID 2 (T): CB 70.031 70.031 69.459 0.572 RESID 2 (T): H 8.979 8.979 8.422 0.557 RESID 3 (C): N 123.108 123.108 128.302 -5.194 RESID 3 (C): HA 5.653 5.653 5.182 0.471 RESID 3 (C): C 172.018 172.018 174.359 -2.341 RESID 3 (C): CA 55.069 55.069 58.338 -3.269 RESID 3 (C): CB 49.718 49.718 27.535 22.183 RESID 3 (C): H 8.541 8.541 9.145 -0.604 RESID 4 (Y): HA 4.609 4.609 4.847 -0.238 RESID 4 (Y): CA 56.618 56.618 56.436 0.182 RESID 4 (Y): CB 42.182 42.182 39.129 3.053 RESID 5 (C): N 119.803 119.803 121.298 -1.495 RESID 5 (C): HA 4.612 4.612 5.688 -1.076 RESID 5 (C): CA 56.553 56.553 57.891 -1.337 RESID 5 (C): CB 42.208 42.208 28.037 14.171 RESID 5 (C): H 9.195 9.195 8.763 0.432 RESID 6 (R): N 123.484 123.484 122.296 1.188 RESID 6 (R): HA 5.333 5.333 5.039 0.294 RESID 6 (R): CA 55.045 55.045 54.785 0.260 RESID 6 (R): CB 40.925 40.925 32.384 8.541 RESID 6 (R): H 8.999 8.999 9.194 -0.195 RESID 7 (T): N 126.371 126.371 118.472 7.899 RESID 7 (T): HA 4.917 4.917 3.344 1.573 RESID 7 (T): CA 62.395 62.395 62.483 -0.087 RESID 7 (T): CB 71.434 71.434 67.377 4.057 RESID 7 (T): H 9.531 9.531 8.691 0.840 RESID 8 (G): N 112.530 112.530 110.110 2.420 RESID 8 (G): C 172.685 172.685 172.099 0.586 RESID 8 (G): CA 44.809 44.809 44.641 0.168 RESID 8 (G): H 8.004 8.004 7.572 0.432 RESID 9 (R): N 119.486 119.486 118.995 0.491 RESID 9 (R): HA 4.283 4.283 4.429 -0.146 RESID 9 (R): C 176.627 176.627 175.570 1.057 RESID 9 (R): CA 55.748 55.748 56.532 -0.784 RESID 9 (R): CB 31.418 31.418 31.646 -0.228 RESID 9 (R): H 8.183 8.183 8.354 -0.171 RESID 10 (C): N 116.919 116.919 117.223 -0.304 RESID 10 (C): HA 4.874 4.874 4.550 0.324 RESID 10 (C): C 174.788 174.788 174.356 0.432 RESID 10 (C): CA 52.737 52.737 58.190 -5.453 RESID 10 (C): CB 35.343 35.343 28.688 6.655 RESID 10 (C): H 8.595 8.595 8.206 0.389 RESID 11 (A): N 124.805 124.805 121.724 3.081 RESID 11 (A): HA 4.433 4.433 4.638 -0.205 RESID 11 (A): C 177.552 177.552 178.529 -0.977 RESID 11 (A): CA 51.381 51.381 51.591 -0.210 RESID 11 (A): CB 19.400 19.400 19.622 -0.222 RESID 11 (A): H 8.590 8.590 8.659 -0.069 RESID 12 (T): N 114.885 114.885 115.444 -0.559 RESID 12 (T): HA 4.002 4.002 4.059 -0.057 RESID 12 (T): C 174.815 174.815 175.586 -0.771 RESID 12 (T): CA 65.118 65.118 65.281 -0.163 RESID 12 (T): CB 68.792 68.792 68.747 0.045 RESID 12 (T): H 8.238 8.238 8.467 -0.229 RESID 13 (R): N 116.842 116.842 117.829 -0.987 RESID 13 (R): HA 4.148 4.148 4.180 -0.032 RESID 13 (R): C 175.566 175.566 176.834 -1.268 RESID 13 (R): CA 57.592 57.592 57.030 0.562 RESID 13 (R): CB 28.486 28.486 29.780 -1.294 RESID 13 (R): H 8.518 8.518 8.398 0.120 RESID 14 (E): N 117.264 117.264 118.361 -1.097 RESID 14 (E): HA 4.686 4.686 4.560 0.126 RESID 14 (E): C 176.183 176.183 176.305 -0.122 RESID 14 (E): CA 54.645 54.645 56.369 -1.724 RESID 14 (E): CB 32.073 32.073 30.514 1.559 RESID 14 (E): H 7.855 7.855 7.435 0.420 RESID 15 (S): N 114.972 114.972 114.673 0.299 RESID 15 (S): HA 4.807 4.807 4.700 0.107 RESID 15 (S): C 174.427 174.427 173.835 0.592 RESID 15 (S): CA 56.875 56.875 56.920 -0.045 RESID 15 (S): CB 65.036 65.036 65.538 -0.502 RESID 15 (S): H 9.273 9.273 8.982 0.291 RESID 16 (L): N 129.724 129.724 127.481 2.243 RESID 16 (L): HA 4.791 4.791 4.923 -0.132 RESID 16 (L): C 177.525 177.525 177.758 -0.233 RESID 16 (L): CA 56.384 56.384 54.985 1.399 RESID 16 (L): CB 41.437 41.437 42.191 -0.754 RESID 16 (L): H 9.076 9.076 8.906 0.170 RESID 17 (S): N 123.451 123.451 121.105 2.346 RESID 17 (S): HA 4.877 4.877 4.644 0.233 RESID 17 (S): CA 58.092 58.092 58.160 -0.068 RESID 17 (S): CB 65.350 65.350 65.051 0.299 RESID 17 (S): H 9.387 9.387 9.075 0.312 RESID 18 (G): N 107.233 107.233 109.912 -2.679 RESID 18 (G): CA 44.935 44.935 45.160 -0.225 RESID 18 (G): H 7.608 7.608 7.306 0.302 RESID 19 (V): N 118.833 118.833 119.868 -1.035 RESID 19 (V): HA 5.065 5.065 4.727 0.338 RESID 19 (V): CA 60.314 60.314 61.083 -0.769 RESID 19 (V): CB 35.289 35.289 32.804 2.485 RESID 19 (V): H 8.692 8.692 8.285 0.407 RESID 20 (C): N 121.714 121.714 128.141 -6.427 RESID 20 (C): HA 4.892 4.892 4.544 0.348 RESID 20 (C): C 176.328 176.328 173.826 2.502 RESID 20 (C): CA 54.476 54.476 59.375 -4.899 RESID 20 (C): CB 43.178 43.178 29.267 13.911 RESID 20 (C): H 8.133 8.133 9.136 -1.003 RESID 22 (I): N 124.351 124.351 123.133 1.218 RESID 22 (I): HA 4.341 4.341 4.366 -0.025 RESID 22 (I): C 176.380 176.380 175.839 0.541 RESID 22 (I): CA 61.260 61.260 59.164 2.096 RESID 22 (I): CB 40.877 40.877 39.728 1.149 RESID 22 (I): H 8.865 8.865 9.023 -0.158 RESID 23 (S): N 124.886 124.886 120.948 3.938 RESID 23 (S): HA 4.108 4.108 4.067 0.041 RESID 23 (S): CA 58.444 58.444 58.800 -0.356 RESID 23 (S): CB 62.226 62.226 62.438 -0.212 RESID 23 (S): H 9.633 9.633 9.033 0.600 RESID 24 (G): N 104.151 104.151 107.150 -2.999 RESID 24 (G): C 173.429 173.429 174.205 -0.776 RESID 24 (G): CA 45.233 45.233 44.836 0.397 RESID 24 (G): H 8.635 8.635 8.195 0.440 RESID 25 (R): N 121.072 121.072 121.526 -0.454 RESID 25 (R): HA 4.580 4.580 4.537 0.043 RESID 25 (R): C 174.701 174.701 175.595 -0.894 RESID 25 (R): CA 54.268 54.268 55.638 -1.370 RESID 25 (R): CB 32.556 32.556 31.828 0.728 RESID 25 (R): H 7.969 7.969 8.046 -0.077 RESID 26 (L): N 124.251 124.251 124.878 -0.627 RESID 26 (L): HA 4.799 4.799 4.584 0.215 RESID 26 (L): CA 55.937 55.937 54.664 1.273 RESID 26 (L): CB 42.847 42.847 41.510 1.337 RESID 26 (L): H 8.161 8.161 8.463 -0.302 RESID 27 (Y): N 122.809 122.809 122.086 0.723 RESID 27 (Y): HA 4.786 4.786 4.792 -0.006 RESID 27 (Y): CA 54.099 54.099 56.806 -2.708 RESID 27 (Y): CB 40.954 40.954 42.764 -1.810 RESID 27 (Y): H 9.173 9.173 9.095 0.078 RESID 29 (L): HA 4.612 4.612 5.106 -0.494 RESID 29 (L): CB 42.860 42.860 44.053 -1.193 RESID 30 (C): N 127.797 127.797 122.429 5.368 RESID 30 (C): HA 5.442 5.442 5.429 0.013 RESID 30 (C): CA 53.458 53.458 54.717 -1.259 RESID 30 (C): CB 43.152 43.152 28.858 14.293 RESID 30 (C): H 9.020 9.020 8.128 0.892 RESID 31 (C): N 120.526 120.526 122.671 -2.145 RESID 31 (C): HA 5.767 5.767 5.417 0.350 RESID 31 (C): C 173.200 173.200 174.315 -1.115 RESID 31 (C): CA 55.684 55.684 57.833 -2.149 RESID 31 (C): CB 49.066 49.066 30.527 18.539 RESID 31 (C): H 9.049 9.049 9.056 -0.007 N HA C CA CB H RESID 3 (C): -5.194 0.471 -2.341 -3.269 22.183 -0.604 RESID 4 (Y): ----- -0.238 ----- 0.182 3.053 ----- RESID 5 (C): -1.495 -1.076 ----- -1.337 14.171 0.432 RESID 6 (R): 1.188 0.294 ----- 0.260 8.541 -0.195 RESID 7 (T): 7.899 1.573 ----- -0.087 4.057 0.840 RESID 8 (G): 2.420 ----- 0.586 0.168 ----- 0.432 RESID 9 (R): 0.491 -0.146 1.057 -0.784 -0.228 -0.171 RESID 10 (C): -0.304 0.324 0.432 -5.453 6.655 0.389 RESID 11 (A): 3.081 -0.205 -0.977 -0.210 -0.222 -0.069 RESID 12 (T): -0.559 -0.057 -0.771 -0.163 0.045 -0.229 RESID 13 (R): -0.987 -0.032 -1.268 0.562 -1.294 0.120 RESID 14 (E): -1.097 0.126 -0.122 -1.724 1.559 0.420 RESID 15 (S): 0.299 0.107 0.592 -0.045 -0.502 0.291 RESID 16 (L): 2.243 -0.132 -0.233 1.399 -0.754 0.170 RESID 17 (S): 2.346 0.233 ----- -0.068 0.299 0.312 RESID 18 (G): -2.679 ----- ----- -0.225 ----- 0.302 RESID 19 (V): -1.035 0.338 ----- -0.769 2.485 0.407 RESID 20 (C): -6.427 0.348 2.502 -4.899 13.911 -1.003 RESID 22 (I): 1.218 -0.025 0.541 2.096 1.149 -0.158 RESID 23 (S): 3.938 0.041 ----- -0.356 -0.212 0.600 RESID 24 (G): -2.999 ----- -0.776 0.397 ----- 0.440 RESID 25 (R): -0.454 0.043 -0.894 -1.370 0.728 -0.077 RESID 26 (L): -0.627 0.215 ----- 1.273 1.337 -0.302 RESID 27 (Y): 0.723 -0.006 ----- -2.708 -1.810 0.078 RESID 29 (L): ----- -0.494 ----- ----- -1.193 ----- RESID 30 (C): 5.368 0.013 ----- -1.259 14.293 0.892 RESID 31 (C): -2.145 0.350 -1.115 -2.149 18.539 -0.007 DATA CS_STAT_INFO N RMS: 3.015 ppm Count: 26 Average Difference: -0.282 +/- 3.061 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 31 Average Difference: -0.124 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 15 Average Difference: 0.186 +/- 1.177 ppm DATA CS_STAT_INFO CA RMS: 1.881 ppm Count: 27 Average Difference: 0.725 +/- 1.769 ppm DATA CS_STAT_INFO CB RMS: 7.994 ppm Count: 25 Average Difference: -4.294 +/- 6.881 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 26 Average Difference: -0.149 +/- 0.429 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.310 118.310 116.036 2.274 RESID 2 (T): HA 4.398 4.398 4.720 -0.322 RESID 2 (T): CA 62.489 62.489 61.511 0.978 RESID 2 (T): CB 70.031 70.031 69.550 0.481 RESID 2 (T): H 8.979 8.979 8.462 0.517 RESID 3 (C): N 123.108 123.108 128.270 -5.162 RESID 3 (C): HA 5.653 5.653 5.203 0.450 RESID 3 (C): C 172.018 172.018 174.387 -2.369 RESID 3 (C): CA 55.069 55.069 58.319 -3.250 RESID 3 (C): CB 49.718 49.718 27.526 22.192 RESID 3 (C): H 8.541 8.541 9.142 -0.601 RESID 4 (Y): HA 4.609 4.609 4.845 -0.236 RESID 4 (Y): CA 56.618 56.618 56.404 0.214 RESID 4 (Y): CB 42.182 42.182 39.198 2.984 RESID 5 (C): N 119.803 119.803 120.753 -0.950 RESID 5 (C): HA 4.612 4.612 5.452 -0.840 RESID 5 (C): CA 56.553 56.553 58.017 -1.464 RESID 5 (C): CB 42.208 42.208 27.189 15.019 RESID 5 (C): H 9.195 9.195 8.551 0.644 RESID 6 (R): N 123.484 123.484 121.754 1.730 RESID 6 (R): HA 5.333 5.333 4.965 0.368 RESID 6 (R): CA 55.045 55.045 54.652 0.393 RESID 6 (R): CB 40.925 40.925 32.242 8.683 RESID 6 (R): H 8.999 8.999 9.120 -0.121 RESID 7 (T): N 126.371 126.371 118.390 7.981 RESID 7 (T): HA 4.917 4.917 3.588 1.329 RESID 7 (T): CA 62.395 62.395 63.060 -0.665 RESID 7 (T): CB 71.434 71.434 67.526 3.908 RESID 7 (T): H 9.531 9.531 8.718 0.813 RESID 8 (G): N 112.530 112.530 111.525 1.005 RESID 8 (G): C 172.685 172.685 172.291 0.394 RESID 8 (G): CA 44.809 44.809 44.322 0.487 RESID 8 (G): H 8.004 8.004 7.553 0.451 RESID 9 (R): N 119.486 119.486 119.050 0.436 RESID 9 (R): HA 4.283 4.283 4.325 -0.042 RESID 9 (R): C 176.627 176.627 175.698 0.929 RESID 9 (R): CA 55.748 55.748 56.861 -1.113 RESID 9 (R): CB 31.418 31.418 31.375 0.043 RESID 9 (R): H 8.183 8.183 8.362 -0.179 RESID 10 (C): N 116.919 116.919 116.894 0.025 RESID 10 (C): HA 4.874 4.874 4.544 0.330 RESID 10 (C): C 174.788 174.788 174.376 0.412 RESID 10 (C): CA 52.737 52.737 58.084 -5.347 RESID 10 (C): CB 35.343 35.343 28.497 6.846 RESID 10 (C): H 8.595 8.595 8.153 0.442 RESID 11 (A): N 124.805 124.805 122.017 2.788 RESID 11 (A): HA 4.433 4.433 4.631 -0.198 RESID 11 (A): C 177.552 177.552 179.007 -1.455 RESID 11 (A): CA 51.381 51.381 51.397 -0.016 RESID 11 (A): CB 19.400 19.400 19.796 -0.396 RESID 11 (A): H 8.590 8.590 8.639 -0.049 RESID 12 (T): N 114.885 114.885 115.257 -0.372 RESID 12 (T): HA 4.002 4.002 4.066 -0.064 RESID 12 (T): C 174.815 174.815 175.721 -0.906 RESID 12 (T): CA 65.118 65.118 65.708 -0.590 RESID 12 (T): CB 68.792 68.792 68.940 -0.148 RESID 12 (T): H 8.238 8.238 8.524 -0.286 RESID 13 (R): N 116.842 116.842 118.083 -1.241 RESID 13 (R): HA 4.148 4.148 4.155 -0.007 RESID 13 (R): C 175.566 175.566 176.716 -1.150 RESID 13 (R): CA 57.592 57.592 57.588 0.004 RESID 13 (R): CB 28.486 28.486 30.011 -1.525 RESID 13 (R): H 8.518 8.518 8.297 0.221 RESID 14 (E): N 117.264 117.264 117.899 -0.635 RESID 14 (E): HA 4.686 4.686 4.573 0.113 RESID 14 (E): C 176.183 176.183 176.253 -0.070 RESID 14 (E): CA 54.645 54.645 56.113 -1.468 RESID 14 (E): CB 32.073 32.073 30.630 1.443 RESID 14 (E): H 7.855 7.855 7.529 0.326 RESID 15 (S): N 114.972 114.972 114.218 0.754 RESID 15 (S): HA 4.807 4.807 4.662 0.145 RESID 15 (S): C 174.427 174.427 173.754 0.673 RESID 15 (S): CA 56.875 56.875 57.043 -0.168 RESID 15 (S): CB 65.036 65.036 65.619 -0.583 RESID 15 (S): H 9.273 9.273 8.760 0.513 RESID 16 (L): N 129.724 129.724 127.335 2.389 RESID 16 (L): HA 4.791 4.791 4.918 -0.127 RESID 16 (L): C 177.525 177.525 177.633 -0.108 RESID 16 (L): CA 56.384 56.384 54.901 1.483 RESID 16 (L): CB 41.437 41.437 42.341 -0.904 RESID 16 (L): H 9.076 9.076 8.867 0.209 RESID 17 (S): N 123.451 123.451 120.848 2.603 RESID 17 (S): HA 4.877 4.877 4.633 0.244 RESID 17 (S): CA 58.092 58.092 58.132 -0.040 RESID 17 (S): CB 65.350 65.350 64.700 0.650 RESID 17 (S): H 9.387 9.387 9.084 0.303 RESID 18 (G): N 107.233 107.233 109.565 -2.332 RESID 18 (G): CA 44.935 44.935 44.996 -0.061 RESID 18 (G): H 7.608 7.608 7.345 0.263 RESID 19 (V): N 118.833 118.833 120.618 -1.785 RESID 19 (V): HA 5.065 5.065 4.768 0.297 RESID 19 (V): CA 60.314 60.314 61.712 -1.398 RESID 19 (V): CB 35.289 35.289 32.726 2.563 RESID 19 (V): H 8.692 8.692 8.377 0.315 RESID 20 (C): N 121.714 121.714 127.419 -5.705 RESID 20 (C): HA 4.892 4.892 4.460 0.432 RESID 20 (C): C 176.328 176.328 173.850 2.478 RESID 20 (C): CA 54.476 54.476 59.684 -5.208 RESID 20 (C): CB 43.178 43.178 28.849 14.329 RESID 20 (C): H 8.133 8.133 9.018 -0.885 RESID 22 (I): N 124.351 124.351 123.429 0.922 RESID 22 (I): HA 4.341 4.341 4.335 0.006 RESID 22 (I): C 176.380 176.380 175.596 0.784 RESID 22 (I): CA 61.260 61.260 60.099 1.161 RESID 22 (I): CB 40.877 40.877 41.083 -0.206 RESID 22 (I): H 8.865 8.865 9.162 -0.297 RESID 23 (S): N 124.886 124.886 121.480 3.406 RESID 23 (S): HA 4.108 4.108 4.046 0.062 RESID 23 (S): CA 58.444 58.444 58.711 -0.267 RESID 23 (S): CB 62.226 62.226 62.057 0.169 RESID 23 (S): H 9.633 9.633 9.158 0.475 RESID 24 (G): N 104.151 104.151 107.950 -3.799 RESID 24 (G): C 173.429 173.429 173.786 -0.357 RESID 24 (G): CA 45.233 45.233 45.041 0.192 RESID 24 (G): H 8.635 8.635 8.397 0.238 RESID 25 (R): N 121.072 121.072 121.854 -0.782 RESID 25 (R): HA 4.580 4.580 4.604 -0.024 RESID 25 (R): C 174.701 174.701 175.284 -0.583 RESID 25 (R): CA 54.268 54.268 55.254 -0.986 RESID 25 (R): CB 32.556 32.556 31.949 0.607 RESID 25 (R): H 7.969 7.969 8.004 -0.035 RESID 26 (L): N 124.251 124.251 126.837 -2.586 RESID 26 (L): HA 4.799 4.799 4.608 0.191 RESID 26 (L): CA 55.937 55.937 55.888 0.049 RESID 26 (L): CB 42.847 42.847 42.402 0.445 RESID 26 (L): H 8.161 8.161 8.614 -0.453 RESID 27 (Y): N 122.809 122.809 121.688 1.121 RESID 27 (Y): HA 4.786 4.786 4.656 0.130 RESID 27 (Y): CA 54.099 54.099 56.928 -2.829 RESID 27 (Y): CB 40.954 40.954 42.538 -1.584 RESID 27 (Y): H 9.173 9.173 9.234 -0.061 RESID 29 (L): HA 4.612 4.612 5.116 -0.504 RESID 29 (L): CB 42.860 42.860 44.020 -1.160 RESID 30 (C): N 127.797 127.797 122.573 5.224 RESID 30 (C): HA 5.442 5.442 5.467 -0.025 RESID 30 (C): CA 53.458 53.458 54.702 -1.244 RESID 30 (C): CB 43.152 43.152 28.987 14.165 RESID 30 (C): H 9.020 9.020 8.133 0.887 RESID 31 (C): N 120.526 120.526 122.838 -2.312 RESID 31 (C): HA 5.767 5.767 5.378 0.389 RESID 31 (C): C 173.200 173.200 174.361 -1.161 RESID 31 (C): CA 55.684 55.684 57.920 -2.236 RESID 31 (C): CB 49.066 49.066 30.331 18.735 RESID 31 (C): H 9.049 9.049 8.986 0.063 N HA C CA CB H RESID 3 (C): -5.162 0.450 -2.369 -3.250 22.192 -0.601 RESID 4 (Y): ----- -0.236 ----- 0.214 2.984 ----- RESID 5 (C): -0.950 -0.840 ----- -1.464 15.019 0.644 RESID 6 (R): 1.730 0.368 ----- 0.393 8.683 -0.121 RESID 7 (T): 7.981 1.329 ----- -0.665 3.908 0.813 RESID 8 (G): 1.005 ----- 0.394 0.487 ----- 0.451 RESID 9 (R): 0.436 -0.042 0.929 -1.113 0.043 -0.179 RESID 10 (C): 0.025 0.330 0.412 -5.347 6.846 0.442 RESID 11 (A): 2.788 -0.198 -1.455 -0.016 -0.396 -0.049 RESID 12 (T): -0.372 -0.064 -0.906 -0.590 -0.148 -0.286 RESID 13 (R): -1.241 -0.007 -1.150 0.004 -1.525 0.221 RESID 14 (E): -0.635 0.113 -0.070 -1.468 1.443 0.326 RESID 15 (S): 0.754 0.145 0.673 -0.168 -0.583 0.513 RESID 16 (L): 2.389 -0.127 -0.108 1.483 -0.904 0.209 RESID 17 (S): 2.603 0.244 ----- -0.040 0.650 0.303 RESID 18 (G): -2.332 ----- ----- -0.061 ----- 0.263 RESID 19 (V): -1.785 0.297 ----- -1.398 2.563 0.315 RESID 20 (C): -5.705 0.432 2.478 -5.208 14.329 -0.885 RESID 22 (I): 0.922 0.006 0.784 1.161 -0.206 -0.297 RESID 23 (S): 3.406 0.062 ----- -0.267 0.169 0.475 RESID 24 (G): -3.799 ----- -0.357 0.192 ----- 0.238 RESID 25 (R): -0.782 -0.024 -0.583 -0.986 0.607 -0.035 RESID 26 (L): -2.586 0.191 ----- 0.049 0.445 -0.453 RESID 27 (Y): 1.121 0.130 ----- -2.829 -1.584 -0.061 RESID 29 (L): ----- -0.504 ----- ----- -1.160 ----- RESID 30 (C): 5.224 -0.025 ----- -1.244 14.165 0.887 RESID 31 (C): -2.312 0.389 -1.161 -2.236 18.735 0.063 DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 26 Average Difference: -0.192 +/- 3.045 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 31 Average Difference: -0.143 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.158 ppm Count: 15 Average Difference: 0.166 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 1.877 ppm Count: 27 Average Difference: 0.866 +/- 1.697 ppm DATA CS_STAT_INFO CB RMS: 8.097 ppm Count: 25 Average Difference: -4.270 +/- 7.021 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 26 Average Difference: -0.143 +/- 0.428 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.310 118.310 116.159 2.151 RESID 2 (T): HA 4.398 4.398 4.649 -0.251 RESID 2 (T): CA 62.489 62.489 61.986 0.503 RESID 2 (T): CB 70.031 70.031 69.521 0.510 RESID 2 (T): H 8.979 8.979 8.564 0.415 RESID 3 (C): N 123.108 123.108 128.559 -5.451 RESID 3 (C): HA 5.653 5.653 5.112 0.541 RESID 3 (C): C 172.018 172.018 174.636 -2.618 RESID 3 (C): CA 55.069 55.069 58.403 -3.334 RESID 3 (C): CB 49.718 49.718 27.428 22.290 RESID 3 (C): H 8.541 8.541 9.159 -0.618 RESID 4 (Y): HA 4.609 4.609 4.835 -0.226 RESID 4 (Y): CA 56.618 56.618 56.566 0.052 RESID 4 (Y): CB 42.182 42.182 39.097 3.085 RESID 5 (C): N 119.803 119.803 120.741 -0.938 RESID 5 (C): HA 4.612 4.612 5.566 -0.954 RESID 5 (C): CA 56.553 56.553 57.972 -1.419 RESID 5 (C): CB 42.208 42.208 27.576 14.632 RESID 5 (C): H 9.195 9.195 8.554 0.641 RESID 6 (R): N 123.484 123.484 122.123 1.361 RESID 6 (R): HA 5.333 5.333 4.862 0.471 RESID 6 (R): CA 55.045 55.045 54.878 0.167 RESID 6 (R): CB 40.925 40.925 32.356 8.569 RESID 6 (R): H 8.999 8.999 9.004 -0.005 RESID 7 (T): N 126.371 126.371 118.302 8.069 RESID 7 (T): HA 4.917 4.917 3.495 1.422 RESID 7 (T): CA 62.395 62.395 62.962 -0.568 RESID 7 (T): CB 71.434 71.434 67.115 4.319 RESID 7 (T): H 9.531 9.531 8.682 0.849 RESID 8 (G): N 112.530 112.530 112.579 -0.049 RESID 8 (G): C 172.685 172.685 171.966 0.719 RESID 8 (G): CA 44.809 44.809 44.312 0.497 RESID 8 (G): H 8.004 8.004 7.570 0.434 RESID 9 (R): N 119.486 119.486 119.406 0.080 RESID 9 (R): HA 4.283 4.283 4.228 0.055 RESID 9 (R): C 176.627 176.627 175.542 1.085 RESID 9 (R): CA 55.748 55.748 57.108 -1.360 RESID 9 (R): CB 31.418 31.418 31.331 0.087 RESID 9 (R): H 8.183 8.183 8.341 -0.158 RESID 10 (C): N 116.919 116.919 118.622 -1.703 RESID 10 (C): HA 4.874 4.874 4.564 0.310 RESID 10 (C): C 174.788 174.788 174.157 0.631 RESID 10 (C): CA 52.737 52.737 58.195 -5.458 RESID 10 (C): CB 35.343 35.343 28.950 6.393 RESID 10 (C): H 8.595 8.595 8.250 0.345 RESID 11 (A): N 124.805 124.805 121.488 3.317 RESID 11 (A): HA 4.433 4.433 4.627 -0.194 RESID 11 (A): C 177.552 177.552 178.607 -1.055 RESID 11 (A): CA 51.381 51.381 51.579 -0.198 RESID 11 (A): CB 19.400 19.400 19.700 -0.300 RESID 11 (A): H 8.590 8.590 8.639 -0.049 RESID 12 (T): N 114.885 114.885 115.332 -0.447 RESID 12 (T): HA 4.002 4.002 4.000 0.002 RESID 12 (T): C 174.815 174.815 175.468 -0.653 RESID 12 (T): CA 65.118 65.118 65.885 -0.767 RESID 12 (T): CB 68.792 68.792 68.887 -0.095 RESID 12 (T): H 8.238 8.238 8.489 -0.251 RESID 13 (R): N 116.842 116.842 117.733 -0.891 RESID 13 (R): HA 4.148 4.148 4.203 -0.055 RESID 13 (R): C 175.566 175.566 176.773 -1.207 RESID 13 (R): CA 57.592 57.592 57.216 0.376 RESID 13 (R): CB 28.486 28.486 29.841 -1.355 RESID 13 (R): H 8.518 8.518 8.414 0.104 RESID 14 (E): N 117.264 117.264 118.449 -1.185 RESID 14 (E): HA 4.686 4.686 4.456 0.230 RESID 14 (E): C 176.183 176.183 176.118 0.065 RESID 14 (E): CA 54.645 54.645 56.245 -1.601 RESID 14 (E): CB 32.073 32.073 30.607 1.466 RESID 14 (E): H 7.855 7.855 7.506 0.349 RESID 15 (S): N 114.972 114.972 114.695 0.277 RESID 15 (S): HA 4.807 4.807 4.675 0.132 RESID 15 (S): C 174.427 174.427 173.856 0.571 RESID 15 (S): CA 56.875 56.875 56.937 -0.062 RESID 15 (S): CB 65.036 65.036 65.590 -0.554 RESID 15 (S): H 9.273 9.273 8.962 0.311 RESID 16 (L): N 129.724 129.724 127.331 2.393 RESID 16 (L): HA 4.791 4.791 4.892 -0.101 RESID 16 (L): C 177.525 177.525 177.610 -0.085 RESID 16 (L): CA 56.384 56.384 54.920 1.464 RESID 16 (L): CB 41.437 41.437 42.102 -0.665 RESID 16 (L): H 9.076 9.076 8.875 0.201 RESID 17 (S): N 123.451 123.451 121.481 1.970 RESID 17 (S): HA 4.877 4.877 4.636 0.241 RESID 17 (S): CA 58.092 58.092 58.134 -0.042 RESID 17 (S): CB 65.350 65.350 64.809 0.541 RESID 17 (S): H 9.387 9.387 9.115 0.272 RESID 18 (G): N 107.233 107.233 109.457 -2.224 RESID 18 (G): CA 44.935 44.935 45.157 -0.222 RESID 18 (G): H 7.608 7.608 7.299 0.309 RESID 19 (V): N 118.833 118.833 120.104 -1.271 RESID 19 (V): HA 5.065 5.065 4.745 0.320 RESID 19 (V): CA 60.314 60.314 61.422 -1.108 RESID 19 (V): CB 35.289 35.289 33.004 2.285 RESID 19 (V): H 8.692 8.692 8.284 0.408 RESID 20 (C): N 121.714 121.714 127.850 -6.136 RESID 20 (C): HA 4.892 4.892 4.599 0.293 RESID 20 (C): C 176.328 176.328 173.518 2.810 RESID 20 (C): CA 54.476 54.476 58.844 -4.368 RESID 20 (C): CB 43.178 43.178 29.328 13.850 RESID 20 (C): H 8.133 8.133 9.191 -1.058 RESID 22 (I): N 124.351 124.351 123.666 0.685 RESID 22 (I): HA 4.341 4.341 4.365 -0.024 RESID 22 (I): C 176.380 176.380 175.752 0.628 RESID 22 (I): CA 61.260 61.260 59.127 2.133 RESID 22 (I): CB 40.877 40.877 40.202 0.675 RESID 22 (I): H 8.865 8.865 9.106 -0.241 RESID 23 (S): N 124.886 124.886 119.742 5.144 RESID 23 (S): HA 4.108 4.108 4.056 0.052 RESID 23 (S): CA 58.444 58.444 59.070 -0.626 RESID 23 (S): CB 62.226 62.226 62.438 -0.212 RESID 23 (S): H 9.633 9.633 8.944 0.689 RESID 24 (G): N 104.151 104.151 106.830 -2.679 RESID 24 (G): C 173.429 173.429 174.151 -0.722 RESID 24 (G): CA 45.233 45.233 44.788 0.445 RESID 24 (G): H 8.635 8.635 8.041 0.594 RESID 25 (R): N 121.072 121.072 122.631 -1.559 RESID 25 (R): HA 4.580 4.580 4.563 0.017 RESID 25 (R): C 174.701 174.701 175.487 -0.786 RESID 25 (R): CA 54.268 54.268 55.638 -1.370 RESID 25 (R): CB 32.556 32.556 31.932 0.624 RESID 25 (R): H 7.969 7.969 8.054 -0.085 RESID 26 (L): N 124.251 124.251 124.823 -0.572 RESID 26 (L): HA 4.799 4.799 4.691 0.108 RESID 26 (L): CA 55.937 55.937 55.315 0.622 RESID 26 (L): CB 42.847 42.847 42.430 0.417 RESID 26 (L): H 8.161 8.161 8.493 -0.332 RESID 27 (Y): N 122.809 122.809 123.974 -1.165 RESID 27 (Y): HA 4.786 4.786 4.762 0.024 RESID 27 (Y): CA 54.099 54.099 56.657 -2.558 RESID 27 (Y): CB 40.954 40.954 42.538 -1.583 RESID 27 (Y): H 9.173 9.173 8.971 0.202 RESID 29 (L): HA 4.612 4.612 5.045 -0.433 RESID 29 (L): CB 42.860 42.860 43.969 -1.109 RESID 30 (C): N 127.797 127.797 122.545 5.252 RESID 30 (C): HA 5.442 5.442 5.427 0.015 RESID 30 (C): CA 53.458 53.458 54.707 -1.249 RESID 30 (C): CB 43.152 43.152 28.870 14.282 RESID 30 (C): H 9.020 9.020 8.255 0.765 RESID 31 (C): N 120.526 120.526 122.925 -2.399 RESID 31 (C): HA 5.767 5.767 5.386 0.381 RESID 31 (C): C 173.200 173.200 174.573 -1.373 RESID 31 (C): CA 55.684 55.684 57.894 -2.210 RESID 31 (C): CB 49.066 49.066 30.084 18.983 RESID 31 (C): H 9.049 9.049 9.075 -0.026 N HA C CA CB H RESID 3 (C): -5.451 0.541 -2.618 -3.334 22.290 -0.618 RESID 4 (Y): ----- -0.226 ----- 0.052 3.085 ----- RESID 5 (C): -0.938 -0.954 ----- -1.419 14.632 0.641 RESID 6 (R): 1.361 0.471 ----- 0.167 8.569 -0.005 RESID 7 (T): 8.069 1.422 ----- -0.568 4.319 0.849 RESID 8 (G): -0.049 ----- 0.719 0.497 ----- 0.434 RESID 9 (R): 0.080 0.055 1.085 -1.360 0.087 -0.158 RESID 10 (C): -1.703 0.310 0.631 -5.458 6.393 0.345 RESID 11 (A): 3.317 -0.194 -1.055 -0.198 -0.300 -0.049 RESID 12 (T): -0.447 0.002 -0.653 -0.767 -0.095 -0.251 RESID 13 (R): -0.891 -0.055 -1.207 0.376 -1.355 0.104 RESID 14 (E): -1.185 0.230 0.065 -1.601 1.466 0.349 RESID 15 (S): 0.277 0.132 0.571 -0.062 -0.554 0.311 RESID 16 (L): 2.393 -0.101 -0.085 1.464 -0.665 0.201 RESID 17 (S): 1.970 0.241 ----- -0.042 0.541 0.272 RESID 18 (G): -2.224 ----- ----- -0.222 ----- 0.309 RESID 19 (V): -1.271 0.320 ----- -1.108 2.285 0.408 RESID 20 (C): -6.136 0.293 2.810 -4.368 13.850 -1.058 RESID 22 (I): 0.685 -0.024 0.628 2.133 0.675 -0.241 RESID 23 (S): 5.144 0.052 ----- -0.626 -0.212 0.689 RESID 24 (G): -2.679 ----- -0.722 0.445 ----- 0.594 RESID 25 (R): -1.559 0.017 -0.786 -1.370 0.624 -0.085 RESID 26 (L): -0.572 0.108 ----- 0.622 0.417 -0.332 RESID 27 (Y): -1.165 0.024 ----- -2.558 -1.583 0.202 RESID 29 (L): ----- -0.433 ----- ----- -1.109 ----- RESID 30 (C): 5.252 0.015 ----- -1.249 14.282 0.765 RESID 31 (C): -2.399 0.381 -1.373 -2.210 18.983 -0.026 DATA CS_STAT_INFO N RMS: 3.063 ppm Count: 26 Average Difference: -0.078 +/- 3.123 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 31 Average Difference: -0.146 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.254 ppm Count: 15 Average Difference: 0.133 +/- 1.291 ppm DATA CS_STAT_INFO CA RMS: 1.844 ppm Count: 27 Average Difference: 0.824 +/- 1.681 ppm DATA CS_STAT_INFO CB RMS: 8.062 ppm Count: 25 Average Difference: -4.285 +/- 6.970 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 26 Average Difference: -0.156 +/- 0.438 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.310 118.310 116.208 2.102 RESID 2 (T): HA 4.398 4.398 4.652 -0.254 RESID 2 (T): CA 62.489 62.489 62.057 0.432 RESID 2 (T): CB 70.031 70.031 69.379 0.652 RESID 2 (T): H 8.979 8.979 8.609 0.370 RESID 3 (C): N 123.108 123.108 128.612 -5.504 RESID 3 (C): HA 5.653 5.653 5.154 0.499 RESID 3 (C): C 172.018 172.018 174.652 -2.634 RESID 3 (C): CA 55.069 55.069 58.366 -3.297 RESID 3 (C): CB 49.718 49.718 27.574 22.144 RESID 3 (C): H 8.541 8.541 9.159 -0.618 RESID 4 (Y): HA 4.609 4.609 4.825 -0.216 RESID 4 (Y): CA 56.618 56.618 56.541 0.077 RESID 4 (Y): CB 42.182 42.182 39.099 3.083 RESID 5 (C): N 119.803 119.803 120.997 -1.194 RESID 5 (C): HA 4.612 4.612 5.537 -0.925 RESID 5 (C): CA 56.553 56.553 58.079 -1.526 RESID 5 (C): CB 42.208 42.208 27.384 14.824 RESID 5 (C): H 9.195 9.195 8.513 0.682 RESID 6 (R): N 123.484 123.484 122.466 1.018 RESID 6 (R): HA 5.333 5.333 4.933 0.400 RESID 6 (R): CA 55.045 55.045 54.750 0.295 RESID 6 (R): CB 40.925 40.925 32.366 8.559 RESID 6 (R): H 8.999 8.999 9.172 -0.173 RESID 7 (T): N 126.371 126.371 118.280 8.091 RESID 7 (T): HA 4.917 4.917 3.517 1.400 RESID 7 (T): CA 62.395 62.395 62.083 0.312 RESID 7 (T): CB 71.434 71.434 66.731 4.703 RESID 7 (T): H 9.531 9.531 8.653 0.878 RESID 8 (G): N 112.530 112.530 112.108 0.422 RESID 8 (G): C 172.685 172.685 171.758 0.927 RESID 8 (G): CA 44.809 44.809 44.431 0.378 RESID 8 (G): H 8.004 8.004 7.381 0.623 RESID 9 (R): N 119.486 119.486 119.153 0.333 RESID 9 (R): HA 4.283 4.283 4.267 0.016 RESID 9 (R): C 176.627 176.627 175.422 1.205 RESID 9 (R): CA 55.748 55.748 56.824 -1.076 RESID 9 (R): CB 31.418 31.418 30.957 0.461 RESID 9 (R): H 8.183 8.183 8.321 -0.138 RESID 10 (C): N 116.919 116.919 121.243 -4.324 RESID 10 (C): HA 4.874 4.874 4.558 0.316 RESID 10 (C): C 174.788 174.788 174.172 0.616 RESID 10 (C): CA 52.737 52.737 57.892 -5.155 RESID 10 (C): CB 35.343 35.343 28.706 6.637 RESID 10 (C): H 8.595 8.595 8.217 0.378 RESID 11 (A): N 124.805 124.805 122.054 2.751 RESID 11 (A): HA 4.433 4.433 4.559 -0.126 RESID 11 (A): C 177.552 177.552 178.866 -1.314 RESID 11 (A): CA 51.381 51.381 51.652 -0.271 RESID 11 (A): CB 19.400 19.400 19.618 -0.218 RESID 11 (A): H 8.590 8.590 8.821 -0.231 RESID 12 (T): N 114.885 114.885 115.439 -0.554 RESID 12 (T): HA 4.002 4.002 4.078 -0.076 RESID 12 (T): C 174.815 174.815 175.779 -0.964 RESID 12 (T): CA 65.118 65.118 65.702 -0.584 RESID 12 (T): CB 68.792 68.792 68.955 -0.163 RESID 12 (T): H 8.238 8.238 8.503 -0.265 RESID 13 (R): N 116.842 116.842 118.211 -1.369 RESID 13 (R): HA 4.148 4.148 4.163 -0.015 RESID 13 (R): C 175.566 175.566 176.717 -1.151 RESID 13 (R): CA 57.592 57.592 57.544 0.048 RESID 13 (R): CB 28.486 28.486 30.059 -1.573 RESID 13 (R): H 8.518 8.518 8.252 0.266 RESID 14 (E): N 117.264 117.264 117.882 -0.618 RESID 14 (E): HA 4.686 4.686 4.521 0.165 RESID 14 (E): C 176.183 176.183 176.274 -0.091 RESID 14 (E): CA 54.645 54.645 56.283 -1.638 RESID 14 (E): CB 32.073 32.073 30.528 1.545 RESID 14 (E): H 7.855 7.855 7.457 0.398 RESID 15 (S): N 114.972 114.972 115.115 -0.143 RESID 15 (S): HA 4.807 4.807 4.665 0.142 RESID 15 (S): C 174.427 174.427 173.733 0.694 RESID 15 (S): CA 56.875 56.875 56.091 0.784 RESID 15 (S): CB 65.036 65.036 65.275 -0.239 RESID 15 (S): H 9.273 9.273 8.932 0.341 RESID 16 (L): N 129.724 129.724 127.910 1.814 RESID 16 (L): HA 4.791 4.791 4.829 -0.038 RESID 16 (L): C 177.525 177.525 177.808 -0.283 RESID 16 (L): CA 56.384 56.384 54.582 1.802 RESID 16 (L): CB 41.437 41.437 41.639 -0.202 RESID 16 (L): H 9.076 9.076 8.877 0.199 RESID 17 (S): N 123.451 123.451 121.437 2.014 RESID 17 (S): HA 4.877 4.877 4.550 0.327 RESID 17 (S): CA 58.092 58.092 58.318 -0.226 RESID 17 (S): CB 65.350 65.350 64.280 1.070 RESID 17 (S): H 9.387 9.387 8.958 0.429 RESID 18 (G): N 107.233 107.233 109.136 -1.903 RESID 18 (G): CA 44.935 44.935 45.017 -0.082 RESID 18 (G): H 7.608 7.608 7.382 0.226 RESID 19 (V): N 118.833 118.833 120.257 -1.424 RESID 19 (V): HA 5.065 5.065 4.625 0.440 RESID 19 (V): CA 60.314 60.314 60.808 -0.494 RESID 19 (V): CB 35.289 35.289 32.565 2.724 RESID 19 (V): H 8.692 8.692 8.242 0.450 RESID 20 (C): N 121.714 121.714 127.737 -6.023 RESID 20 (C): HA 4.892 4.892 4.616 0.276 RESID 20 (C): C 176.328 176.328 173.376 2.952 RESID 20 (C): CA 54.476 54.476 58.748 -4.272 RESID 20 (C): CB 43.178 43.178 29.851 13.327 RESID 20 (C): H 8.133 8.133 9.195 -1.062 RESID 22 (I): N 124.351 124.351 126.001 -1.650 RESID 22 (I): HA 4.341 4.341 4.359 -0.018 RESID 22 (I): C 176.380 176.380 175.663 0.717 RESID 22 (I): CA 61.260 61.260 60.266 0.994 RESID 22 (I): CB 40.877 40.877 40.885 -0.008 RESID 22 (I): H 8.865 8.865 8.913 -0.048 RESID 23 (S): N 124.886 124.886 122.386 2.500 RESID 23 (S): HA 4.108 4.108 4.099 0.009 RESID 23 (S): CA 58.444 58.444 59.087 -0.643 RESID 23 (S): CB 62.226 62.226 60.964 1.262 RESID 23 (S): H 9.633 9.633 9.036 0.597 RESID 24 (G): N 104.151 104.151 106.889 -2.738 RESID 24 (G): C 173.429 173.429 173.924 -0.495 RESID 24 (G): CA 45.233 45.233 45.373 -0.140 RESID 24 (G): H 8.635 8.635 8.602 0.033 RESID 25 (R): N 121.072 121.072 121.196 -0.124 RESID 25 (R): HA 4.580 4.580 4.506 0.074 RESID 25 (R): C 174.701 174.701 175.066 -0.365 RESID 25 (R): CA 54.268 54.268 55.489 -1.221 RESID 25 (R): CB 32.556 32.556 32.286 0.270 RESID 25 (R): H 7.969 7.969 7.944 0.025 RESID 26 (L): N 124.251 124.251 123.809 0.442 RESID 26 (L): HA 4.799 4.799 4.662 0.137 RESID 26 (L): CA 55.937 55.937 55.010 0.927 RESID 26 (L): CB 42.847 42.847 42.937 -0.090 RESID 26 (L): H 8.161 8.161 8.477 -0.316 RESID 27 (Y): N 122.809 122.809 126.367 -3.558 RESID 27 (Y): HA 4.786 4.786 4.922 -0.136 RESID 27 (Y): CA 54.099 54.099 56.742 -2.643 RESID 27 (Y): CB 40.954 40.954 42.581 -1.627 RESID 27 (Y): H 9.173 9.173 9.425 -0.252 RESID 29 (L): HA 4.612 4.612 5.052 -0.440 RESID 29 (L): CB 42.860 42.860 43.864 -1.004 RESID 30 (C): N 127.797 127.797 122.421 5.376 RESID 30 (C): HA 5.442 5.442 5.412 0.030 RESID 30 (C): CA 53.458 53.458 54.784 -1.326 RESID 30 (C): CB 43.152 43.152 28.851 14.301 RESID 30 (C): H 9.020 9.020 8.171 0.849 RESID 31 (C): N 120.526 120.526 122.537 -2.011 RESID 31 (C): HA 5.767 5.767 5.430 0.337 RESID 31 (C): C 173.200 173.200 174.557 -1.357 RESID 31 (C): CA 55.684 55.684 57.885 -2.201 RESID 31 (C): CB 49.066 49.066 30.465 18.601 RESID 31 (C): H 9.049 9.049 9.025 0.024 N HA C CA CB H RESID 3 (C): -5.504 0.499 -2.634 -3.297 22.144 -0.618 RESID 4 (Y): ----- -0.216 ----- 0.077 3.083 ----- RESID 5 (C): -1.194 -0.925 ----- -1.526 14.824 0.682 RESID 6 (R): 1.018 0.400 ----- 0.295 8.559 -0.173 RESID 7 (T): 8.091 1.400 ----- 0.312 4.703 0.878 RESID 8 (G): 0.422 ----- 0.927 0.378 ----- 0.623 RESID 9 (R): 0.333 0.016 1.205 -1.076 0.461 -0.138 RESID 10 (C): -4.324 0.316 0.616 -5.155 6.637 0.378 RESID 11 (A): 2.751 -0.126 -1.314 -0.271 -0.218 -0.231 RESID 12 (T): -0.554 -0.076 -0.964 -0.584 -0.163 -0.265 RESID 13 (R): -1.369 -0.015 -1.151 0.048 -1.573 0.266 RESID 14 (E): -0.618 0.165 -0.091 -1.638 1.545 0.398 RESID 15 (S): -0.143 0.142 0.694 0.784 -0.239 0.341 RESID 16 (L): 1.814 -0.038 -0.283 1.802 -0.202 0.199 RESID 17 (S): 2.014 0.327 ----- -0.226 1.070 0.429 RESID 18 (G): -1.903 ----- ----- -0.082 ----- 0.226 RESID 19 (V): -1.424 0.440 ----- -0.494 2.724 0.450 RESID 20 (C): -6.023 0.276 2.952 -4.272 13.327 -1.062 RESID 22 (I): -1.650 -0.018 0.717 0.994 -0.008 -0.048 RESID 23 (S): 2.500 0.009 ----- -0.643 1.262 0.597 RESID 24 (G): -2.738 ----- -0.495 -0.140 ----- 0.033 RESID 25 (R): -0.124 0.074 -0.365 -1.221 0.270 0.025 RESID 26 (L): 0.442 0.137 ----- 0.927 -0.090 -0.316 RESID 27 (Y): -3.558 -0.136 ----- -2.643 -1.627 -0.252 RESID 29 (L): ----- -0.440 ----- ----- -1.004 ----- RESID 30 (C): 5.376 0.030 ----- -1.326 14.301 0.849 RESID 31 (C): -2.011 0.337 -1.357 -2.201 18.601 0.024 DATA CS_STAT_INFO N RMS: 3.059 ppm Count: 26 Average Difference: 0.241 +/- 3.110 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 31 Average Difference: -0.156 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.307 ppm Count: 15 Average Difference: 0.103 +/- 1.349 ppm DATA CS_STAT_INFO CA RMS: 1.767 ppm Count: 27 Average Difference: 0.768 +/- 1.622 ppm DATA CS_STAT_INFO CB RMS: 8.017 ppm Count: 25 Average Difference: -4.362 +/- 6.865 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 26 Average Difference: -0.141 +/- 0.453 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.310 118.310 116.158 2.152 RESID 2 (T): HA 4.398 4.398 4.718 -0.320 RESID 2 (T): CA 62.489 62.489 61.512 0.977 RESID 2 (T): CB 70.031 70.031 69.645 0.386 RESID 2 (T): H 8.979 8.979 8.448 0.531 RESID 3 (C): N 123.108 123.108 128.229 -5.121 RESID 3 (C): HA 5.653 5.653 4.987 0.666 RESID 3 (C): C 172.018 172.018 174.323 -2.305 RESID 3 (C): CA 55.069 55.069 58.462 -3.393 RESID 3 (C): CB 49.718 49.718 27.296 22.422 RESID 3 (C): H 8.541 8.541 9.148 -0.607 RESID 4 (Y): HA 4.609 4.609 4.834 -0.225 RESID 4 (Y): CA 56.618 56.618 56.389 0.229 RESID 4 (Y): CB 42.182 42.182 39.180 3.002 RESID 5 (C): N 119.803 119.803 121.179 -1.376 RESID 5 (C): HA 4.612 4.612 5.622 -1.010 RESID 5 (C): CA 56.553 56.553 57.933 -1.380 RESID 5 (C): CB 42.208 42.208 27.684 14.524 RESID 5 (C): H 9.195 9.195 8.747 0.448 RESID 6 (R): N 123.484 123.484 123.072 0.412 RESID 6 (R): HA 5.333 5.333 5.040 0.293 RESID 6 (R): CA 55.045 55.045 54.431 0.614 RESID 6 (R): CB 40.925 40.925 32.549 8.376 RESID 6 (R): H 8.999 8.999 9.250 -0.251 RESID 7 (T): N 126.371 126.371 118.152 8.219 RESID 7 (T): HA 4.917 4.917 3.556 1.361 RESID 7 (T): CA 62.395 62.395 62.216 0.179 RESID 7 (T): CB 71.434 71.434 67.267 4.167 RESID 7 (T): H 9.531 9.531 8.646 0.885 RESID 8 (G): N 112.530 112.530 114.008 -1.478 RESID 8 (G): C 172.685 172.685 171.997 0.688 RESID 8 (G): CA 44.809 44.809 44.571 0.238 RESID 8 (G): H 8.004 8.004 7.547 0.457 RESID 9 (R): N 119.486 119.486 119.576 -0.090 RESID 9 (R): HA 4.283 4.283 4.371 -0.088 RESID 9 (R): C 176.627 176.627 174.860 1.767 RESID 9 (R): CA 55.748 55.748 55.987 -0.239 RESID 9 (R): CB 31.418 31.418 30.819 0.599 RESID 9 (R): H 8.183 8.183 8.219 -0.036 RESID 10 (C): N 116.919 116.919 119.362 -2.443 RESID 10 (C): HA 4.874 4.874 4.561 0.313 RESID 10 (C): C 174.788 174.788 173.909 0.879 RESID 10 (C): CA 52.737 52.737 57.813 -5.076 RESID 10 (C): CB 35.343 35.343 29.345 5.998 RESID 10 (C): H 8.595 8.595 8.284 0.311 RESID 11 (A): N 124.805 124.805 122.130 2.675 RESID 11 (A): HA 4.433 4.433 4.658 -0.225 RESID 11 (A): C 177.552 177.552 178.576 -1.024 RESID 11 (A): CA 51.381 51.381 51.323 0.058 RESID 11 (A): CB 19.400 19.400 20.017 -0.617 RESID 11 (A): H 8.590 8.590 8.861 -0.271 RESID 12 (T): N 114.885 114.885 115.744 -0.859 RESID 12 (T): HA 4.002 4.002 3.981 0.021 RESID 12 (T): C 174.815 174.815 175.688 -0.873 RESID 12 (T): CA 65.118 65.118 65.741 -0.623 RESID 12 (T): CB 68.792 68.792 68.867 -0.075 RESID 12 (T): H 8.238 8.238 8.490 -0.252 RESID 13 (R): N 116.842 116.842 117.723 -0.881 RESID 13 (R): HA 4.148 4.148 4.201 -0.053 RESID 13 (R): C 175.566 175.566 176.950 -1.384 RESID 13 (R): CA 57.592 57.592 57.226 0.366 RESID 13 (R): CB 28.486 28.486 29.785 -1.298 RESID 13 (R): H 8.518 8.518 8.412 0.106 RESID 14 (E): N 117.264 117.264 117.897 -0.633 RESID 14 (E): HA 4.686 4.686 4.534 0.152 RESID 14 (E): C 176.183 176.183 176.454 -0.271 RESID 14 (E): CA 54.645 54.645 56.312 -1.667 RESID 14 (E): CB 32.073 32.073 30.600 1.473 RESID 14 (E): H 7.855 7.855 7.494 0.361 RESID 15 (S): N 114.972 114.972 114.814 0.158 RESID 15 (S): HA 4.807 4.807 4.659 0.148 RESID 15 (S): C 174.427 174.427 173.459 0.968 RESID 15 (S): CA 56.875 56.875 56.785 0.090 RESID 15 (S): CB 65.036 65.036 65.282 -0.246 RESID 15 (S): H 9.273 9.273 8.740 0.533 RESID 16 (L): N 129.724 129.724 127.896 1.828 RESID 16 (L): HA 4.791 4.791 4.919 -0.128 RESID 16 (L): C 177.525 177.525 177.805 -0.280 RESID 16 (L): CA 56.384 56.384 54.764 1.620 RESID 16 (L): CB 41.437 41.437 42.402 -0.965 RESID 16 (L): H 9.076 9.076 8.892 0.184 RESID 17 (S): N 123.451 123.451 120.954 2.497 RESID 17 (S): HA 4.877 4.877 4.654 0.223 RESID 17 (S): CA 58.092 58.092 58.028 0.064 RESID 17 (S): CB 65.350 65.350 64.916 0.434 RESID 17 (S): H 9.387 9.387 9.092 0.295 RESID 18 (G): N 107.233 107.233 109.478 -2.245 RESID 18 (G): CA 44.935 44.935 45.211 -0.276 RESID 18 (G): H 7.608 7.608 7.327 0.281 RESID 19 (V): N 118.833 118.833 120.510 -1.677 RESID 19 (V): HA 5.065 5.065 4.873 0.192 RESID 19 (V): CA 60.314 60.314 60.232 0.082 RESID 19 (V): CB 35.289 35.289 32.081 3.208 RESID 19 (V): H 8.692 8.692 8.215 0.477 RESID 20 (C): N 121.714 121.714 128.165 -6.451 RESID 20 (C): HA 4.892 4.892 4.478 0.414 RESID 20 (C): C 176.328 176.328 173.586 2.742 RESID 20 (C): CA 54.476 54.476 59.584 -5.108 RESID 20 (C): CB 43.178 43.178 29.024 14.154 RESID 20 (C): H 8.133 8.133 9.186 -1.053 RESID 22 (I): N 124.351 124.351 125.140 -0.789 RESID 22 (I): HA 4.341 4.341 4.391 -0.050 RESID 22 (I): C 176.380 176.380 175.619 0.761 RESID 22 (I): CA 61.260 61.260 60.272 0.988 RESID 22 (I): CB 40.877 40.877 40.799 0.078 RESID 22 (I): H 8.865 8.865 9.150 -0.285 RESID 23 (S): N 124.886 124.886 121.158 3.728 RESID 23 (S): HA 4.108 4.108 4.142 -0.034 RESID 23 (S): CA 58.444 58.444 58.622 -0.178 RESID 23 (S): CB 62.226 62.226 61.669 0.557 RESID 23 (S): H 9.633 9.633 9.142 0.491 RESID 24 (G): N 104.151 104.151 106.221 -2.070 RESID 24 (G): C 173.429 173.429 174.366 -0.937 RESID 24 (G): CA 45.233 45.233 45.218 0.015 RESID 24 (G): H 8.635 8.635 8.681 -0.046 RESID 25 (R): N 121.072 121.072 120.876 0.196 RESID 25 (R): HA 4.580 4.580 4.725 -0.145 RESID 25 (R): C 174.701 174.701 175.183 -0.482 RESID 25 (R): CA 54.268 54.268 54.852 -0.584 RESID 25 (R): CB 32.556 32.556 32.387 0.169 RESID 25 (R): H 7.969 7.969 8.133 -0.164 RESID 26 (L): N 124.251 124.251 125.437 -1.186 RESID 26 (L): HA 4.799 4.799 4.783 0.016 RESID 26 (L): CA 55.937 55.937 54.884 1.053 RESID 26 (L): CB 42.847 42.847 41.683 1.164 RESID 26 (L): H 8.161 8.161 8.613 -0.452 RESID 27 (Y): N 122.809 122.809 123.099 -0.290 RESID 27 (Y): HA 4.786 4.786 4.745 0.041 RESID 27 (Y): CA 54.099 54.099 57.120 -3.021 RESID 27 (Y): CB 40.954 40.954 42.674 -1.720 RESID 27 (Y): H 9.173 9.173 9.331 -0.158 RESID 29 (L): HA 4.612 4.612 5.052 -0.440 RESID 29 (L): CB 42.860 42.860 43.707 -0.847 RESID 30 (C): N 127.797 127.797 122.160 5.637 RESID 30 (C): HA 5.442 5.442 5.431 0.011 RESID 30 (C): CA 53.458 53.458 54.682 -1.224 RESID 30 (C): CB 43.152 43.152 28.613 14.539 RESID 30 (C): H 9.020 9.020 8.078 0.942 RESID 31 (C): N 120.526 120.526 123.411 -2.885 RESID 31 (C): HA 5.767 5.767 5.390 0.377 RESID 31 (C): C 173.200 173.200 174.243 -1.043 RESID 31 (C): CA 55.684 55.684 57.853 -2.169 RESID 31 (C): CB 49.066 49.066 29.975 19.091 RESID 31 (C): H 9.049 9.049 9.018 0.031 N HA C CA CB H RESID 3 (C): -5.121 0.666 -2.305 -3.393 22.422 -0.607 RESID 4 (Y): ----- -0.225 ----- 0.229 3.002 ----- RESID 5 (C): -1.376 -1.010 ----- -1.380 14.524 0.448 RESID 6 (R): 0.412 0.293 ----- 0.614 8.376 -0.251 RESID 7 (T): 8.219 1.361 ----- 0.179 4.167 0.885 RESID 8 (G): -1.478 ----- 0.688 0.238 ----- 0.457 RESID 9 (R): -0.090 -0.088 1.767 -0.239 0.599 -0.036 RESID 10 (C): -2.443 0.313 0.879 -5.076 5.998 0.311 RESID 11 (A): 2.675 -0.225 -1.024 0.058 -0.617 -0.271 RESID 12 (T): -0.859 0.021 -0.873 -0.623 -0.075 -0.252 RESID 13 (R): -0.881 -0.053 -1.384 0.366 -1.298 0.106 RESID 14 (E): -0.633 0.152 -0.271 -1.667 1.473 0.361 RESID 15 (S): 0.158 0.148 0.968 0.090 -0.246 0.533 RESID 16 (L): 1.828 -0.128 -0.280 1.620 -0.965 0.184 RESID 17 (S): 2.497 0.223 ----- 0.064 0.434 0.295 RESID 18 (G): -2.245 ----- ----- -0.276 ----- 0.281 RESID 19 (V): -1.677 0.192 ----- 0.082 3.208 0.477 RESID 20 (C): -6.451 0.414 2.742 -5.108 14.154 -1.053 RESID 22 (I): -0.789 -0.050 0.761 0.988 0.078 -0.285 RESID 23 (S): 3.728 -0.034 ----- -0.178 0.557 0.491 RESID 24 (G): -2.070 ----- -0.937 0.015 ----- -0.046 RESID 25 (R): 0.196 -0.145 -0.482 -0.584 0.169 -0.164 RESID 26 (L): -1.186 0.016 ----- 1.053 1.164 -0.452 RESID 27 (Y): -0.290 0.041 ----- -3.021 -1.720 -0.158 RESID 29 (L): ----- -0.440 ----- ----- -0.847 ----- RESID 30 (C): 5.637 0.011 ----- -1.224 14.539 0.942 RESID 31 (C): -2.885 0.377 -1.043 -2.169 19.091 0.031 DATA CS_STAT_INFO N RMS: 3.020 ppm Count: 26 Average Difference: 0.114 +/- 3.078 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 31 Average Difference: -0.122 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.286 ppm Count: 15 Average Difference: 0.053 +/- 1.330 ppm DATA CS_STAT_INFO CA RMS: 1.832 ppm Count: 27 Average Difference: 0.680 +/- 1.733 ppm DATA CS_STAT_INFO CB RMS: 8.109 ppm Count: 25 Average Difference: -4.343 +/- 6.990 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 26 Average Difference: -0.106 +/- 0.460 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.310 118.310 116.019 2.291 RESID 2 (T): HA 4.398 4.398 4.728 -0.330 RESID 2 (T): CA 62.489 62.489 61.429 1.060 RESID 2 (T): CB 70.031 70.031 69.349 0.682 RESID 2 (T): H 8.979 8.979 8.552 0.427 RESID 3 (C): N 123.108 123.108 128.320 -5.212 RESID 3 (C): HA 5.653 5.653 4.936 0.717 RESID 3 (C): C 172.018 172.018 174.342 -2.324 RESID 3 (C): CA 55.069 55.069 58.529 -3.460 RESID 3 (C): CB 49.718 49.718 27.355 22.363 RESID 3 (C): H 8.541 8.541 9.146 -0.605 RESID 4 (Y): HA 4.609 4.609 4.823 -0.214 RESID 4 (Y): CA 56.618 56.618 56.444 0.174 RESID 4 (Y): CB 42.182 42.182 39.083 3.099 RESID 5 (C): N 119.803 119.803 121.471 -1.668 RESID 5 (C): HA 4.612 4.612 5.555 -0.943 RESID 5 (C): CA 56.553 56.553 58.217 -1.664 RESID 5 (C): CB 42.208 42.208 27.427 14.780 RESID 5 (C): H 9.195 9.195 8.461 0.734 RESID 6 (R): N 123.484 123.484 122.973 0.511 RESID 6 (R): HA 5.333 5.333 4.904 0.429 RESID 6 (R): CA 55.045 55.045 54.565 0.480 RESID 6 (R): CB 40.925 40.925 32.288 8.637 RESID 6 (R): H 8.999 8.999 9.151 -0.152 RESID 7 (T): N 126.371 126.371 118.449 7.922 RESID 7 (T): HA 4.917 4.917 3.488 1.429 RESID 7 (T): CA 62.395 62.395 62.941 -0.546 RESID 7 (T): CB 71.434 71.434 67.405 4.029 RESID 7 (T): H 9.531 9.531 8.570 0.961 RESID 8 (G): N 112.530 112.530 110.644 1.886 RESID 8 (G): C 172.685 172.685 171.926 0.759 RESID 8 (G): CA 44.809 44.809 44.286 0.523 RESID 8 (G): H 8.004 8.004 7.709 0.295 RESID 9 (R): N 119.486 119.486 119.324 0.162 RESID 9 (R): HA 4.283 4.283 4.265 0.018 RESID 9 (R): C 176.627 176.627 175.180 1.447 RESID 9 (R): CA 55.748 55.748 56.888 -1.140 RESID 9 (R): CB 31.418 31.418 31.408 0.010 RESID 9 (R): H 8.183 8.183 8.356 -0.173 RESID 10 (C): N 116.919 116.919 118.536 -1.617 RESID 10 (C): HA 4.874 4.874 4.586 0.288 RESID 10 (C): C 174.788 174.788 174.332 0.456 RESID 10 (C): CA 52.737 52.737 57.879 -5.141 RESID 10 (C): CB 35.343 35.343 29.091 6.252 RESID 10 (C): H 8.595 8.595 8.311 0.284 RESID 11 (A): N 124.805 124.805 122.218 2.587 RESID 11 (A): HA 4.433 4.433 4.556 -0.123 RESID 11 (A): C 177.552 177.552 178.589 -1.037 RESID 11 (A): CA 51.381 51.381 51.782 -0.401 RESID 11 (A): CB 19.400 19.400 19.642 -0.242 RESID 11 (A): H 8.590 8.590 8.469 0.121 RESID 12 (T): N 114.885 114.885 115.547 -0.662 RESID 12 (T): HA 4.002 4.002 3.985 0.017 RESID 12 (T): C 174.815 174.815 175.462 -0.647 RESID 12 (T): CA 65.118 65.118 65.544 -0.427 RESID 12 (T): CB 68.792 68.792 68.818 -0.026 RESID 12 (T): H 8.238 8.238 8.510 -0.272 RESID 13 (R): N 116.842 116.842 117.577 -0.735 RESID 13 (R): HA 4.148 4.148 4.204 -0.056 RESID 13 (R): C 175.566 175.566 176.925 -1.359 RESID 13 (R): CA 57.592 57.592 57.116 0.476 RESID 13 (R): CB 28.486 28.486 29.844 -1.358 RESID 13 (R): H 8.518 8.518 8.382 0.136 RESID 14 (E): N 117.264 117.264 118.517 -1.253 RESID 14 (E): HA 4.686 4.686 4.539 0.147 RESID 14 (E): C 176.183 176.183 176.318 -0.135 RESID 14 (E): CA 54.645 54.645 56.338 -1.693 RESID 14 (E): CB 32.073 32.073 30.521 1.552 RESID 14 (E): H 7.855 7.855 7.555 0.300 RESID 15 (S): N 114.972 114.972 114.807 0.165 RESID 15 (S): HA 4.807 4.807 4.710 0.097 RESID 15 (S): C 174.427 174.427 173.779 0.648 RESID 15 (S): CA 56.875 56.875 56.756 0.119 RESID 15 (S): CB 65.036 65.036 65.458 -0.422 RESID 15 (S): H 9.273 9.273 8.991 0.282 RESID 16 (L): N 129.724 129.724 127.285 2.439 RESID 16 (L): HA 4.791 4.791 4.931 -0.140 RESID 16 (L): C 177.525 177.525 177.696 -0.171 RESID 16 (L): CA 56.384 56.384 54.998 1.386 RESID 16 (L): CB 41.437 41.437 42.447 -1.010 RESID 16 (L): H 9.076 9.076 8.892 0.184 RESID 17 (S): N 123.451 123.451 120.532 2.919 RESID 17 (S): HA 4.877 4.877 4.639 0.238 RESID 17 (S): CA 58.092 58.092 58.105 -0.013 RESID 17 (S): CB 65.350 65.350 64.748 0.602 RESID 17 (S): H 9.387 9.387 9.071 0.316 RESID 18 (G): N 107.233 107.233 109.556 -2.323 RESID 18 (G): CA 44.935 44.935 45.062 -0.127 RESID 18 (G): H 7.608 7.608 7.336 0.272 RESID 19 (V): N 118.833 118.833 120.183 -1.350 RESID 19 (V): HA 5.065 5.065 4.584 0.481 RESID 19 (V): CA 60.314 60.314 61.475 -1.161 RESID 19 (V): CB 35.289 35.289 33.034 2.255 RESID 19 (V): H 8.692 8.692 8.335 0.357 RESID 20 (C): N 121.714 121.714 127.498 -5.784 RESID 20 (C): HA 4.892 4.892 4.668 0.224 RESID 20 (C): C 176.328 176.328 173.399 2.929 RESID 20 (C): CA 54.476 54.476 58.684 -4.208 RESID 20 (C): CB 43.178 43.178 29.848 13.331 RESID 20 (C): H 8.133 8.133 9.284 -1.151 RESID 22 (I): N 124.351 124.351 125.943 -1.592 RESID 22 (I): HA 4.341 4.341 4.372 -0.031 RESID 22 (I): C 176.380 176.380 175.703 0.677 RESID 22 (I): CA 61.260 61.260 60.205 1.055 RESID 22 (I): CB 40.877 40.877 41.039 -0.162 RESID 22 (I): H 8.865 8.865 8.984 -0.119 RESID 23 (S): N 124.886 124.886 123.004 1.882 RESID 23 (S): HA 4.108 4.108 4.094 0.014 RESID 23 (S): CA 58.444 58.444 59.218 -0.774 RESID 23 (S): CB 62.226 62.226 62.179 0.047 RESID 23 (S): H 9.633 9.633 9.081 0.552 RESID 24 (G): N 104.151 104.151 106.932 -2.781 RESID 24 (G): C 173.429 173.429 173.534 -0.105 RESID 24 (G): CA 45.233 45.233 44.887 0.346 RESID 24 (G): H 8.635 8.635 8.357 0.278 RESID 25 (R): N 121.072 121.072 120.473 0.599 RESID 25 (R): HA 4.580 4.580 4.699 -0.119 RESID 25 (R): C 174.701 174.701 174.923 -0.222 RESID 25 (R): CA 54.268 54.268 54.643 -0.375 RESID 25 (R): CB 32.556 32.556 33.005 -0.449 RESID 25 (R): H 7.969 7.969 8.066 -0.097 RESID 26 (L): N 124.251 124.251 124.279 -0.028 RESID 26 (L): HA 4.799 4.799 4.644 0.155 RESID 26 (L): CA 55.937 55.937 55.441 0.496 RESID 26 (L): CB 42.847 42.847 42.974 -0.127 RESID 26 (L): H 8.161 8.161 8.561 -0.400 RESID 27 (Y): N 122.809 122.809 126.038 -3.229 RESID 27 (Y): HA 4.786 4.786 4.853 -0.067 RESID 27 (Y): CA 54.099 54.099 56.999 -2.900 RESID 27 (Y): CB 40.954 40.954 42.579 -1.625 RESID 27 (Y): H 9.173 9.173 9.397 -0.224 RESID 29 (L): HA 4.612 4.612 4.984 -0.372 RESID 29 (L): CB 42.860 42.860 43.599 -0.738 RESID 30 (C): N 127.797 127.797 122.353 5.444 RESID 30 (C): HA 5.442 5.442 5.408 0.034 RESID 30 (C): CA 53.458 53.458 54.706 -1.248 RESID 30 (C): CB 43.152 43.152 28.695 14.457 RESID 30 (C): H 9.020 9.020 8.152 0.868 RESID 31 (C): N 120.526 120.526 123.012 -2.486 RESID 31 (C): HA 5.767 5.767 5.374 0.393 RESID 31 (C): C 173.200 173.200 174.367 -1.167 RESID 31 (C): CA 55.684 55.684 57.802 -2.118 RESID 31 (C): CB 49.066 49.066 30.201 18.866 RESID 31 (C): H 9.049 9.049 9.086 -0.037 N HA C CA CB H RESID 3 (C): -5.212 0.717 -2.324 -3.460 22.363 -0.605 RESID 4 (Y): ----- -0.214 ----- 0.174 3.099 ----- RESID 5 (C): -1.668 -0.943 ----- -1.664 14.780 0.734 RESID 6 (R): 0.511 0.429 ----- 0.480 8.637 -0.152 RESID 7 (T): 7.922 1.429 ----- -0.546 4.029 0.961 RESID 8 (G): 1.886 ----- 0.759 0.523 ----- 0.295 RESID 9 (R): 0.162 0.018 1.447 -1.140 0.010 -0.173 RESID 10 (C): -1.617 0.288 0.456 -5.141 6.252 0.284 RESID 11 (A): 2.587 -0.123 -1.037 -0.401 -0.242 0.121 RESID 12 (T): -0.662 0.017 -0.647 -0.427 -0.026 -0.272 RESID 13 (R): -0.735 -0.056 -1.359 0.476 -1.358 0.136 RESID 14 (E): -1.253 0.147 -0.135 -1.693 1.552 0.300 RESID 15 (S): 0.165 0.097 0.648 0.119 -0.422 0.282 RESID 16 (L): 2.439 -0.140 -0.171 1.386 -1.010 0.184 RESID 17 (S): 2.919 0.238 ----- -0.013 0.602 0.316 RESID 18 (G): -2.323 ----- ----- -0.127 ----- 0.272 RESID 19 (V): -1.350 0.481 ----- -1.161 2.255 0.357 RESID 20 (C): -5.784 0.224 2.929 -4.208 13.331 -1.151 RESID 22 (I): -1.592 -0.031 0.677 1.055 -0.162 -0.119 RESID 23 (S): 1.882 0.014 ----- -0.774 0.047 0.552 RESID 24 (G): -2.781 ----- -0.105 0.346 ----- 0.278 RESID 25 (R): 0.599 -0.119 -0.222 -0.375 -0.449 -0.097 RESID 26 (L): -0.028 0.155 ----- 0.496 -0.127 -0.400 RESID 27 (Y): -3.229 -0.067 ----- -2.900 -1.625 -0.224 RESID 29 (L): ----- -0.372 ----- ----- -0.738 ----- RESID 30 (C): 5.444 0.034 ----- -1.248 14.457 0.868 RESID 31 (C): -2.486 0.393 -1.167 -2.118 18.866 -0.037 DATA CS_STAT_INFO N RMS: 2.969 ppm Count: 26 Average Difference: 0.074 +/- 3.027 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 31 Average Difference: -0.141 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.226 ppm Count: 15 Average Difference: 0.017 +/- 1.269 ppm DATA CS_STAT_INFO CA RMS: 1.780 ppm Count: 27 Average Difference: 0.788 +/- 1.626 ppm DATA CS_STAT_INFO CB RMS: 8.039 ppm Count: 25 Average Difference: -4.192 +/- 7.001 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 26 Average Difference: -0.121 +/- 0.454 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.310 118.310 116.352 1.958 RESID 2 (T): HA 4.398 4.398 4.643 -0.245 RESID 2 (T): CA 62.489 62.489 62.050 0.439 RESID 2 (T): CB 70.031 70.031 69.377 0.654 RESID 2 (T): H 8.979 8.979 8.130 0.849 RESID 3 (C): N 123.108 123.108 128.524 -5.416 RESID 3 (C): HA 5.653 5.653 5.081 0.572 RESID 3 (C): C 172.018 172.018 174.669 -2.651 RESID 3 (C): CA 55.069 55.069 58.353 -3.284 RESID 3 (C): CB 49.718 49.718 27.408 22.310 RESID 3 (C): H 8.541 8.541 9.157 -0.616 RESID 4 (Y): HA 4.609 4.609 4.831 -0.222 RESID 4 (Y): CA 56.618 56.618 56.457 0.161 RESID 4 (Y): CB 42.182 42.182 39.191 2.991 RESID 5 (C): N 119.803 119.803 120.985 -1.182 RESID 5 (C): HA 4.612 4.612 5.634 -1.022 RESID 5 (C): CA 56.553 56.553 57.856 -1.304 RESID 5 (C): CB 42.208 42.208 27.801 14.407 RESID 5 (C): H 9.195 9.195 8.731 0.464 RESID 6 (R): N 123.484 123.484 122.246 1.238 RESID 6 (R): HA 5.333 5.333 4.989 0.344 RESID 6 (R): CA 55.045 55.045 54.575 0.470 RESID 6 (R): CB 40.925 40.925 32.169 8.756 RESID 6 (R): H 8.999 8.999 9.117 -0.118 RESID 7 (T): N 126.371 126.371 118.175 8.196 RESID 7 (T): HA 4.917 4.917 3.579 1.338 RESID 7 (T): CA 62.395 62.395 62.014 0.381 RESID 7 (T): CB 71.434 71.434 66.974 4.460 RESID 7 (T): H 9.531 9.531 8.691 0.840 RESID 8 (G): N 112.530 112.530 110.348 2.182 RESID 8 (G): C 172.685 172.685 172.004 0.681 RESID 8 (G): CA 44.809 44.809 44.521 0.288 RESID 8 (G): H 8.004 8.004 7.455 0.549 RESID 9 (R): N 119.486 119.486 119.187 0.299 RESID 9 (R): HA 4.283 4.283 4.350 -0.067 RESID 9 (R): C 176.627 176.627 175.478 1.149 RESID 9 (R): CA 55.748 55.748 56.599 -0.851 RESID 9 (R): CB 31.418 31.418 31.302 0.116 RESID 9 (R): H 8.183 8.183 8.364 -0.181 RESID 10 (C): N 116.919 116.919 119.581 -2.662 RESID 10 (C): HA 4.874 4.874 4.556 0.318 RESID 10 (C): C 174.788 174.788 174.317 0.471 RESID 10 (C): CA 52.737 52.737 58.042 -5.305 RESID 10 (C): CB 35.343 35.343 28.403 6.940 RESID 10 (C): H 8.595 8.595 8.204 0.391 RESID 11 (A): N 124.805 124.805 121.805 3.000 RESID 11 (A): HA 4.433 4.433 4.648 -0.215 RESID 11 (A): C 177.552 177.552 178.634 -1.082 RESID 11 (A): CA 51.381 51.381 51.453 -0.071 RESID 11 (A): CB 19.400 19.400 19.820 -0.420 RESID 11 (A): H 8.590 8.590 8.588 0.002 RESID 12 (T): N 114.885 114.885 115.324 -0.439 RESID 12 (T): HA 4.002 4.002 3.994 0.008 RESID 12 (T): C 174.815 174.815 175.469 -0.654 RESID 12 (T): CA 65.118 65.118 65.864 -0.746 RESID 12 (T): CB 68.792 68.792 68.904 -0.112 RESID 12 (T): H 8.238 8.238 8.527 -0.289 RESID 13 (R): N 116.842 116.842 117.508 -0.666 RESID 13 (R): HA 4.148 4.148 4.195 -0.047 RESID 13 (R): C 175.566 175.566 176.894 -1.328 RESID 13 (R): CA 57.592 57.592 57.259 0.333 RESID 13 (R): CB 28.486 28.486 29.860 -1.374 RESID 13 (R): H 8.518 8.518 8.407 0.111 RESID 14 (E): N 117.264 117.264 118.439 -1.175 RESID 14 (E): HA 4.686 4.686 4.458 0.228 RESID 14 (E): C 176.183 176.183 176.324 -0.141 RESID 14 (E): CA 54.645 54.645 56.234 -1.589 RESID 14 (E): CB 32.073 32.073 30.611 1.462 RESID 14 (E): H 7.855 7.855 7.637 0.218 RESID 15 (S): N 114.972 114.972 115.103 -0.131 RESID 15 (S): HA 4.807 4.807 4.663 0.144 RESID 15 (S): C 174.427 174.427 173.691 0.736 RESID 15 (S): CA 56.875 56.875 56.141 0.734 RESID 15 (S): CB 65.036 65.036 65.234 -0.198 RESID 15 (S): H 9.273 9.273 8.864 0.409 RESID 16 (L): N 129.724 129.724 127.601 2.123 RESID 16 (L): HA 4.791 4.791 4.882 -0.091 RESID 16 (L): C 177.525 177.525 177.766 -0.241 RESID 16 (L): CA 56.384 56.384 54.822 1.562 RESID 16 (L): CB 41.437 41.437 42.318 -0.881 RESID 16 (L): H 9.076 9.076 8.884 0.192 RESID 17 (S): N 123.451 123.451 120.916 2.535 RESID 17 (S): HA 4.877 4.877 4.658 0.219 RESID 17 (S): CA 58.092 58.092 58.083 0.009 RESID 17 (S): CB 65.350 65.350 65.037 0.313 RESID 17 (S): H 9.387 9.387 9.155 0.232 RESID 18 (G): N 107.233 107.233 109.801 -2.568 RESID 18 (G): CA 44.935 44.935 45.181 -0.246 RESID 18 (G): H 7.608 7.608 7.302 0.306 RESID 19 (V): N 118.833 118.833 120.403 -1.570 RESID 19 (V): HA 5.065 5.065 4.703 0.362 RESID 19 (V): CA 60.314 60.314 61.094 -0.780 RESID 19 (V): CB 35.289 35.289 32.769 2.520 RESID 19 (V): H 8.692 8.692 8.328 0.364 RESID 20 (C): N 121.714 121.714 127.930 -6.216 RESID 20 (C): HA 4.892 4.892 4.514 0.378 RESID 20 (C): C 176.328 176.328 173.791 2.537 RESID 20 (C): CA 54.476 54.476 59.477 -5.001 RESID 20 (C): CB 43.178 43.178 29.363 13.815 RESID 20 (C): H 8.133 8.133 9.191 -1.058 RESID 22 (I): N 124.351 124.351 123.678 0.673 RESID 22 (I): HA 4.341 4.341 4.324 0.017 RESID 22 (I): C 176.380 176.380 175.802 0.578 RESID 22 (I): CA 61.260 61.260 60.125 1.135 RESID 22 (I): CB 40.877 40.877 40.845 0.032 RESID 22 (I): H 8.865 8.865 9.113 -0.248 RESID 23 (S): N 124.886 124.886 121.540 3.346 RESID 23 (S): HA 4.108 4.108 4.043 0.065 RESID 23 (S): CA 58.444 58.444 58.935 -0.491 RESID 23 (S): CB 62.226 62.226 62.170 0.056 RESID 23 (S): H 9.633 9.633 9.204 0.429 RESID 24 (G): N 104.151 104.151 108.180 -4.029 RESID 24 (G): C 173.429 173.429 173.729 -0.300 RESID 24 (G): CA 45.233 45.233 44.895 0.339 RESID 24 (G): H 8.635 8.635 8.302 0.333 RESID 25 (R): N 121.072 121.072 121.590 -0.518 RESID 25 (R): HA 4.580 4.580 4.604 -0.024 RESID 25 (R): C 174.701 174.701 175.385 -0.684 RESID 25 (R): CA 54.268 54.268 55.289 -1.021 RESID 25 (R): CB 32.556 32.556 32.147 0.409 RESID 25 (R): H 7.969 7.969 8.095 -0.126 RESID 26 (L): N 124.251 124.251 125.544 -1.293 RESID 26 (L): HA 4.799 4.799 4.648 0.151 RESID 26 (L): CA 55.937 55.937 55.506 0.431 RESID 26 (L): CB 42.847 42.847 42.552 0.295 RESID 26 (L): H 8.161 8.161 8.586 -0.425 RESID 27 (Y): N 122.809 122.809 123.466 -0.657 RESID 27 (Y): HA 4.786 4.786 4.792 -0.006 RESID 27 (Y): CA 54.099 54.099 57.055 -2.956 RESID 27 (Y): CB 40.954 40.954 42.610 -1.656 RESID 27 (Y): H 9.173 9.173 9.285 -0.112 RESID 29 (L): HA 4.612 4.612 5.042 -0.430 RESID 29 (L): CB 42.860 42.860 43.564 -0.704 RESID 30 (C): N 127.797 127.797 122.180 5.617 RESID 30 (C): HA 5.442 5.442 5.398 0.044 RESID 30 (C): CA 53.458 53.458 54.656 -1.198 RESID 30 (C): CB 43.152 43.152 28.700 14.452 RESID 30 (C): H 9.020 9.020 8.066 0.954 RESID 31 (C): N 120.526 120.526 123.271 -2.745 RESID 31 (C): HA 5.767 5.767 5.393 0.374 RESID 31 (C): C 173.200 173.200 174.594 -1.394 RESID 31 (C): CA 55.684 55.684 57.810 -2.126 RESID 31 (C): CB 49.066 49.066 29.776 19.290 RESID 31 (C): H 9.049 9.049 9.081 -0.032 N HA C CA CB H RESID 3 (C): -5.416 0.572 -2.651 -3.284 22.310 -0.616 RESID 4 (Y): ----- -0.222 ----- 0.161 2.991 ----- RESID 5 (C): -1.182 -1.022 ----- -1.304 14.407 0.464 RESID 6 (R): 1.238 0.344 ----- 0.470 8.756 -0.118 RESID 7 (T): 8.196 1.338 ----- 0.381 4.460 0.840 RESID 8 (G): 2.182 ----- 0.681 0.288 ----- 0.549 RESID 9 (R): 0.299 -0.067 1.149 -0.851 0.116 -0.181 RESID 10 (C): -2.662 0.318 0.471 -5.305 6.940 0.391 RESID 11 (A): 3.000 -0.215 -1.082 -0.071 -0.420 0.002 RESID 12 (T): -0.439 0.008 -0.654 -0.746 -0.112 -0.289 RESID 13 (R): -0.666 -0.047 -1.328 0.333 -1.374 0.111 RESID 14 (E): -1.175 0.228 -0.141 -1.589 1.462 0.218 RESID 15 (S): -0.131 0.144 0.736 0.734 -0.198 0.409 RESID 16 (L): 2.123 -0.091 -0.241 1.562 -0.881 0.192 RESID 17 (S): 2.535 0.219 ----- 0.009 0.313 0.232 RESID 18 (G): -2.568 ----- ----- -0.246 ----- 0.306 RESID 19 (V): -1.570 0.362 ----- -0.780 2.520 0.364 RESID 20 (C): -6.216 0.378 2.537 -5.001 13.815 -1.058 RESID 22 (I): 0.673 0.017 0.578 1.135 0.032 -0.248 RESID 23 (S): 3.346 0.065 ----- -0.491 0.056 0.429 RESID 24 (G): -4.029 ----- -0.300 0.339 ----- 0.333 RESID 25 (R): -0.518 -0.024 -0.684 -1.021 0.409 -0.126 RESID 26 (L): -1.293 0.151 ----- 0.431 0.295 -0.425 RESID 27 (Y): -0.657 -0.006 ----- -2.956 -1.656 -0.112 RESID 29 (L): ----- -0.430 ----- ----- -0.704 ----- RESID 30 (C): 5.617 0.044 ----- -1.198 14.452 0.954 RESID 31 (C): -2.745 0.374 -1.394 -2.126 19.290 -0.032 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 26 Average Difference: 0.004 +/- 3.189 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 31 Average Difference: -0.140 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.219 ppm Count: 15 Average Difference: 0.155 +/- 1.251 ppm DATA CS_STAT_INFO CA RMS: 1.840 ppm Count: 27 Average Difference: 0.766 +/- 1.705 ppm DATA CS_STAT_INFO CB RMS: 8.115 ppm Count: 25 Average Difference: -4.317 +/- 7.013 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 26 Average Difference: -0.132 +/- 0.460 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.310 118.310 116.534 1.776 RESID 2 (T): HA 4.398 4.398 4.637 -0.239 RESID 2 (T): CA 62.489 62.489 61.513 0.976 RESID 2 (T): CB 70.031 70.031 69.999 0.032 RESID 2 (T): H 8.979 8.979 8.112 0.867 RESID 3 (C): N 123.108 123.108 128.282 -5.174 RESID 3 (C): HA 5.653 5.653 5.159 0.494 RESID 3 (C): C 172.018 172.018 174.435 -2.417 RESID 3 (C): CA 55.069 55.069 58.184 -3.115 RESID 3 (C): CB 49.718 49.718 27.276 22.442 RESID 3 (C): H 8.541 8.541 9.151 -0.610 RESID 4 (Y): HA 4.609 4.609 4.858 -0.249 RESID 4 (Y): CA 56.618 56.618 56.392 0.226 RESID 4 (Y): CB 42.182 42.182 39.211 2.971 RESID 5 (C): N 119.803 119.803 121.563 -1.760 RESID 5 (C): HA 4.612 4.612 5.649 -1.037 RESID 5 (C): CA 56.553 56.553 57.801 -1.248 RESID 5 (C): CB 42.208 42.208 27.742 14.466 RESID 5 (C): H 9.195 9.195 8.777 0.418 RESID 6 (R): N 123.484 123.484 122.766 0.718 RESID 6 (R): HA 5.333 5.333 4.966 0.367 RESID 6 (R): CA 55.045 55.045 54.426 0.619 RESID 6 (R): CB 40.925 40.925 32.424 8.501 RESID 6 (R): H 8.999 8.999 9.171 -0.172 RESID 7 (T): N 126.371 126.371 117.637 8.734 RESID 7 (T): HA 4.917 4.917 3.462 1.455 RESID 7 (T): CA 62.395 62.395 61.536 0.859 RESID 7 (T): CB 71.434 71.434 67.490 3.944 RESID 7 (T): H 9.531 9.531 8.788 0.743 RESID 8 (G): N 112.530 112.530 111.254 1.276 RESID 8 (G): C 172.685 172.685 172.114 0.571 RESID 8 (G): CA 44.809 44.809 44.547 0.262 RESID 8 (G): H 8.004 8.004 7.658 0.346 RESID 9 (R): N 119.486 119.486 119.061 0.425 RESID 9 (R): HA 4.283 4.283 4.378 -0.095 RESID 9 (R): C 176.627 176.627 175.610 1.017 RESID 9 (R): CA 55.748 55.748 56.760 -1.012 RESID 9 (R): CB 31.418 31.418 31.514 -0.096 RESID 9 (R): H 8.183 8.183 8.353 -0.170 RESID 10 (C): N 116.919 116.919 117.557 -0.638 RESID 10 (C): HA 4.874 4.874 4.536 0.338 RESID 10 (C): C 174.788 174.788 174.350 0.438 RESID 10 (C): CA 52.737 52.737 58.099 -5.362 RESID 10 (C): CB 35.343 35.343 28.692 6.651 RESID 10 (C): H 8.595 8.595 8.186 0.409 RESID 11 (A): N 124.805 124.805 122.404 2.401 RESID 11 (A): HA 4.433 4.433 4.586 -0.153 RESID 11 (A): C 177.552 177.552 178.949 -1.397 RESID 11 (A): CA 51.381 51.381 51.647 -0.266 RESID 11 (A): CB 19.400 19.400 19.601 -0.201 RESID 11 (A): H 8.590 8.590 8.681 -0.091 RESID 12 (T): N 114.885 114.885 115.743 -0.858 RESID 12 (T): HA 4.002 4.002 4.047 -0.045 RESID 12 (T): C 174.815 174.815 175.599 -0.784 RESID 12 (T): CA 65.118 65.118 65.386 -0.268 RESID 12 (T): CB 68.792 68.792 68.660 0.132 RESID 12 (T): H 8.238 8.238 8.491 -0.253 RESID 13 (R): N 116.842 116.842 118.124 -1.282 RESID 13 (R): HA 4.148 4.148 4.194 -0.046 RESID 13 (R): C 175.566 175.566 176.955 -1.389 RESID 13 (R): CA 57.592 57.592 56.979 0.613 RESID 13 (R): CB 28.486 28.486 29.886 -1.400 RESID 13 (R): H 8.518 8.518 8.384 0.134 RESID 14 (E): N 117.264 117.264 118.487 -1.223 RESID 14 (E): HA 4.686 4.686 4.557 0.129 RESID 14 (E): C 176.183 176.183 176.371 -0.188 RESID 14 (E): CA 54.645 54.645 56.351 -1.706 RESID 14 (E): CB 32.073 32.073 30.555 1.518 RESID 14 (E): H 7.855 7.855 7.492 0.363 RESID 15 (S): N 114.972 114.972 114.854 0.118 RESID 15 (S): HA 4.807 4.807 4.665 0.142 RESID 15 (S): C 174.427 174.427 173.770 0.657 RESID 15 (S): CA 56.875 56.875 56.371 0.504 RESID 15 (S): CB 65.036 65.036 65.482 -0.446 RESID 15 (S): H 9.273 9.273 8.885 0.388 RESID 16 (L): N 129.724 129.724 127.312 2.412 RESID 16 (L): HA 4.791 4.791 4.949 -0.158 RESID 16 (L): C 177.525 177.525 177.648 -0.123 RESID 16 (L): CA 56.384 56.384 54.664 1.720 RESID 16 (L): CB 41.437 41.437 42.358 -0.921 RESID 16 (L): H 9.076 9.076 8.864 0.212 RESID 17 (S): N 123.451 123.451 121.164 2.287 RESID 17 (S): HA 4.877 4.877 4.643 0.234 RESID 17 (S): CA 58.092 58.092 58.075 0.017 RESID 17 (S): CB 65.350 65.350 64.810 0.540 RESID 17 (S): H 9.387 9.387 9.136 0.251 RESID 18 (G): N 107.233 107.233 109.391 -2.158 RESID 18 (G): CA 44.935 44.935 45.398 -0.463 RESID 18 (G): H 7.608 7.608 7.303 0.305 RESID 19 (V): N 118.833 118.833 120.520 -1.687 RESID 19 (V): HA 5.065 5.065 4.861 0.204 RESID 19 (V): CA 60.314 60.314 61.542 -1.228 RESID 19 (V): CB 35.289 35.289 33.238 2.051 RESID 19 (V): H 8.692 8.692 8.117 0.575 RESID 20 (C): N 121.714 121.714 128.252 -6.538 RESID 20 (C): HA 4.892 4.892 4.552 0.340 RESID 20 (C): C 176.328 176.328 173.791 2.537 RESID 20 (C): CA 54.476 54.476 59.422 -4.946 RESID 20 (C): CB 43.178 43.178 29.430 13.748 RESID 20 (C): H 8.133 8.133 9.261 -1.128 RESID 22 (I): N 124.351 124.351 123.783 0.568 RESID 22 (I): HA 4.341 4.341 4.346 -0.005 RESID 22 (I): C 176.380 176.380 175.938 0.442 RESID 22 (I): CA 61.260 61.260 60.146 1.114 RESID 22 (I): CB 40.877 40.877 40.660 0.217 RESID 22 (I): H 8.865 8.865 9.074 -0.209 RESID 23 (S): N 124.886 124.886 122.795 2.091 RESID 23 (S): HA 4.108 4.108 4.077 0.031 RESID 23 (S): CA 58.444 58.444 58.973 -0.529 RESID 23 (S): CB 62.226 62.226 62.587 -0.361 RESID 23 (S): H 9.633 9.633 9.103 0.530 RESID 24 (G): N 104.151 104.151 106.757 -2.606 RESID 24 (G): C 173.429 173.429 173.729 -0.300 RESID 24 (G): CA 45.233 45.233 44.818 0.415 RESID 24 (G): H 8.635 8.635 8.289 0.346 RESID 25 (R): N 121.072 121.072 120.435 0.637 RESID 25 (R): HA 4.580 4.580 4.750 -0.170 RESID 25 (R): C 174.701 174.701 174.888 -0.187 RESID 25 (R): CA 54.268 54.268 54.450 -0.182 RESID 25 (R): CB 32.556 32.556 33.042 -0.486 RESID 25 (R): H 7.969 7.969 8.064 -0.095 RESID 26 (L): N 124.251 124.251 125.003 -0.752 RESID 26 (L): HA 4.799 4.799 4.764 0.035 RESID 26 (L): CA 55.937 55.937 55.290 0.647 RESID 26 (L): CB 42.847 42.847 42.580 0.267 RESID 26 (L): H 8.161 8.161 8.599 -0.438 RESID 27 (Y): N 122.809 122.809 123.836 -1.027 RESID 27 (Y): HA 4.786 4.786 4.782 0.004 RESID 27 (Y): CA 54.099 54.099 56.904 -2.805 RESID 27 (Y): CB 40.954 40.954 42.629 -1.675 RESID 27 (Y): H 9.173 9.173 9.243 -0.070 RESID 29 (L): HA 4.612 4.612 5.016 -0.404 RESID 29 (L): CB 42.860 42.860 43.854 -0.994 RESID 30 (C): N 127.797 127.797 122.550 5.247 RESID 30 (C): HA 5.442 5.442 5.463 -0.021 RESID 30 (C): CA 53.458 53.458 54.666 -1.208 RESID 30 (C): CB 43.152 43.152 28.706 14.446 RESID 30 (C): H 9.020 9.020 8.150 0.870 RESID 31 (C): N 120.526 120.526 123.024 -2.498 RESID 31 (C): HA 5.767 5.767 5.433 0.334 RESID 31 (C): C 173.200 173.200 174.355 -1.155 RESID 31 (C): CA 55.684 55.684 57.825 -2.141 RESID 31 (C): CB 49.066 49.066 30.294 18.773 RESID 31 (C): H 9.049 9.049 9.074 -0.025 N HA C CA CB H RESID 3 (C): -5.174 0.494 -2.417 -3.115 22.442 -0.610 RESID 4 (Y): ----- -0.249 ----- 0.226 2.971 ----- RESID 5 (C): -1.760 -1.037 ----- -1.248 14.466 0.418 RESID 6 (R): 0.718 0.367 ----- 0.619 8.501 -0.172 RESID 7 (T): 8.734 1.455 ----- 0.859 3.944 0.743 RESID 8 (G): 1.276 ----- 0.571 0.262 ----- 0.346 RESID 9 (R): 0.425 -0.095 1.017 -1.012 -0.096 -0.170 RESID 10 (C): -0.638 0.338 0.438 -5.362 6.651 0.409 RESID 11 (A): 2.401 -0.153 -1.397 -0.266 -0.201 -0.091 RESID 12 (T): -0.858 -0.045 -0.784 -0.268 0.132 -0.253 RESID 13 (R): -1.282 -0.046 -1.389 0.613 -1.400 0.134 RESID 14 (E): -1.223 0.129 -0.188 -1.706 1.518 0.363 RESID 15 (S): 0.118 0.142 0.657 0.504 -0.446 0.388 RESID 16 (L): 2.412 -0.158 -0.123 1.720 -0.921 0.212 RESID 17 (S): 2.287 0.234 ----- 0.017 0.540 0.251 RESID 18 (G): -2.158 ----- ----- -0.463 ----- 0.305 RESID 19 (V): -1.687 0.204 ----- -1.228 2.051 0.575 RESID 20 (C): -6.538 0.340 2.537 -4.946 13.748 -1.128 RESID 22 (I): 0.568 -0.005 0.442 1.114 0.217 -0.209 RESID 23 (S): 2.091 0.031 ----- -0.529 -0.361 0.530 RESID 24 (G): -2.606 ----- -0.300 0.415 ----- 0.346 RESID 25 (R): 0.637 -0.170 -0.187 -0.182 -0.486 -0.095 RESID 26 (L): -0.752 0.035 ----- 0.647 0.267 -0.438 RESID 27 (Y): -1.027 0.004 ----- -2.805 -1.675 -0.070 RESID 29 (L): ----- -0.404 ----- ----- -0.994 ----- RESID 30 (C): 5.247 -0.021 ----- -1.208 14.446 0.870 RESID 31 (C): -2.498 0.334 -1.155 -2.141 18.773 -0.025 DATA CS_STAT_INFO N RMS: 2.976 ppm Count: 26 Average Difference: -0.019 +/- 3.035 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 31 Average Difference: -0.118 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 15 Average Difference: 0.152 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.847 ppm Count: 27 Average Difference: 0.685 +/- 1.748 ppm DATA CS_STAT_INFO CB RMS: 8.045 ppm Count: 25 Average Difference: -4.165 +/- 7.025 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 26 Average Difference: -0.134 +/- 0.461 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.310 118.310 116.362 1.948 RESID 2 (T): HA 4.398 4.398 4.631 -0.233 RESID 2 (T): CA 62.489 62.489 61.969 0.520 RESID 2 (T): CB 70.031 70.031 69.522 0.509 RESID 2 (T): H 8.979 8.979 8.294 0.685 RESID 3 (C): N 123.108 123.108 128.524 -5.416 RESID 3 (C): HA 5.653 5.653 5.155 0.498 RESID 3 (C): C 172.018 172.018 174.652 -2.634 RESID 3 (C): CA 55.069 55.069 58.300 -3.231 RESID 3 (C): CB 49.718 49.718 27.468 22.250 RESID 3 (C): H 8.541 8.541 9.149 -0.608 RESID 4 (Y): HA 4.609 4.609 4.837 -0.228 RESID 4 (Y): CA 56.618 56.618 56.470 0.148 RESID 4 (Y): CB 42.182 42.182 39.146 3.036 RESID 5 (C): N 119.803 119.803 121.460 -1.657 RESID 5 (C): HA 4.612 4.612 5.679 -1.067 RESID 5 (C): CA 56.553 56.553 57.890 -1.337 RESID 5 (C): CB 42.208 42.208 27.648 14.559 RESID 5 (C): H 9.195 9.195 8.765 0.430 RESID 6 (R): N 123.484 123.484 122.309 1.175 RESID 6 (R): HA 5.333 5.333 5.004 0.329 RESID 6 (R): CA 55.045 55.045 54.598 0.447 RESID 6 (R): CB 40.925 40.925 32.250 8.675 RESID 6 (R): H 8.999 8.999 9.122 -0.123 RESID 7 (T): N 126.371 126.371 117.290 9.081 RESID 7 (T): HA 4.917 4.917 3.650 1.267 RESID 7 (T): CA 62.395 62.395 62.050 0.345 RESID 7 (T): CB 71.434 71.434 67.348 4.086 RESID 7 (T): H 9.531 9.531 8.487 1.044 RESID 8 (G): N 112.530 112.530 111.026 1.504 RESID 8 (G): C 172.685 172.685 172.298 0.387 RESID 8 (G): CA 44.809 44.809 44.131 0.678 RESID 8 (G): H 8.004 8.004 7.441 0.563 RESID 9 (R): N 119.486 119.486 119.151 0.335 RESID 9 (R): HA 4.283 4.283 4.281 0.002 RESID 9 (R): C 176.627 176.627 175.072 1.555 RESID 9 (R): CA 55.748 55.748 56.729 -0.981 RESID 9 (R): CB 31.418 31.418 31.375 0.043 RESID 9 (R): H 8.183 8.183 8.378 -0.195 RESID 10 (C): N 116.919 116.919 118.597 -1.678 RESID 10 (C): HA 4.874 4.874 4.522 0.352 RESID 10 (C): C 174.788 174.788 174.127 0.661 RESID 10 (C): CA 52.737 52.737 58.123 -5.386 RESID 10 (C): CB 35.343 35.343 29.065 6.278 RESID 10 (C): H 8.595 8.595 8.226 0.369 RESID 11 (A): N 124.805 124.805 122.375 2.430 RESID 11 (A): HA 4.433 4.433 4.543 -0.110 RESID 11 (A): C 177.552 177.552 178.799 -1.247 RESID 11 (A): CA 51.381 51.381 51.737 -0.356 RESID 11 (A): CB 19.400 19.400 19.538 -0.138 RESID 11 (A): H 8.590 8.590 8.829 -0.238 RESID 12 (T): N 114.885 114.885 115.577 -0.692 RESID 12 (T): HA 4.002 4.002 4.055 -0.053 RESID 12 (T): C 174.815 174.815 175.619 -0.804 RESID 12 (T): CA 65.118 65.118 65.600 -0.482 RESID 12 (T): CB 68.792 68.792 68.764 0.028 RESID 12 (T): H 8.238 8.238 8.471 -0.233 RESID 13 (R): N 116.842 116.842 118.080 -1.238 RESID 13 (R): HA 4.148 4.148 4.202 -0.054 RESID 13 (R): C 175.566 175.566 177.007 -1.441 RESID 13 (R): CA 57.592 57.592 57.149 0.443 RESID 13 (R): CB 28.486 28.486 29.960 -1.474 RESID 13 (R): H 8.518 8.518 8.357 0.162 RESID 14 (E): N 117.264 117.264 118.432 -1.168 RESID 14 (E): HA 4.686 4.686 4.411 0.275 RESID 14 (E): C 176.183 176.183 176.111 0.072 RESID 14 (E): CA 54.645 54.645 56.398 -1.753 RESID 14 (E): CB 32.073 32.073 30.522 1.551 RESID 14 (E): H 7.855 7.855 7.441 0.414 RESID 15 (S): N 114.972 114.972 114.386 0.586 RESID 15 (S): HA 4.807 4.807 4.654 0.153 RESID 15 (S): C 174.427 174.427 173.838 0.589 RESID 15 (S): CA 56.875 56.875 56.958 -0.083 RESID 15 (S): CB 65.036 65.036 65.607 -0.571 RESID 15 (S): H 9.273 9.273 8.805 0.468 RESID 16 (L): N 129.724 129.724 127.321 2.403 RESID 16 (L): HA 4.791 4.791 4.892 -0.101 RESID 16 (L): C 177.525 177.525 177.615 -0.090 RESID 16 (L): CA 56.384 56.384 55.018 1.366 RESID 16 (L): CB 41.437 41.437 42.110 -0.673 RESID 16 (L): H 9.076 9.076 8.878 0.198 RESID 17 (S): N 123.451 123.451 121.234 2.217 RESID 17 (S): HA 4.877 4.877 4.648 0.229 RESID 17 (S): CA 58.092 58.092 58.078 0.014 RESID 17 (S): CB 65.350 65.350 64.899 0.451 RESID 17 (S): H 9.387 9.387 9.163 0.224 RESID 18 (G): N 107.233 107.233 109.314 -2.081 RESID 18 (G): CA 44.935 44.935 45.289 -0.354 RESID 18 (G): H 7.608 7.608 7.321 0.287 RESID 19 (V): N 118.833 118.833 119.939 -1.106 RESID 19 (V): HA 5.065 5.065 4.914 0.151 RESID 19 (V): CA 60.314 60.314 60.067 0.247 RESID 19 (V): CB 35.289 35.289 32.645 2.644 RESID 19 (V): H 8.692 8.692 8.164 0.528 RESID 20 (C): N 121.714 121.714 128.398 -6.684 RESID 20 (C): HA 4.892 4.892 4.577 0.315 RESID 20 (C): C 176.328 176.328 173.912 2.416 RESID 20 (C): CA 54.476 54.476 58.970 -4.494 RESID 20 (C): CB 43.178 43.178 29.461 13.717 RESID 20 (C): H 8.133 8.133 9.177 -1.044 RESID 22 (I): N 124.351 124.351 124.140 0.211 RESID 22 (I): HA 4.341 4.341 4.286 0.055 RESID 22 (I): C 176.380 176.380 175.904 0.476 RESID 22 (I): CA 61.260 61.260 60.125 1.135 RESID 22 (I): CB 40.877 40.877 40.934 -0.057 RESID 22 (I): H 8.865 8.865 9.058 -0.193 RESID 23 (S): N 124.886 124.886 123.542 1.344 RESID 23 (S): HA 4.108 4.108 4.093 0.015 RESID 23 (S): CA 58.444 58.444 59.325 -0.881 RESID 23 (S): CB 62.226 62.226 62.192 0.034 RESID 23 (S): H 9.633 9.633 9.202 0.431 RESID 24 (G): N 104.151 104.151 106.914 -2.763 RESID 24 (G): C 173.429 173.429 173.689 -0.260 RESID 24 (G): CA 45.233 45.233 45.054 0.179 RESID 24 (G): H 8.635 8.635 8.445 0.190 RESID 25 (R): N 121.072 121.072 121.367 -0.295 RESID 25 (R): HA 4.580 4.580 4.763 -0.183 RESID 25 (R): C 174.701 174.701 174.767 -0.066 RESID 25 (R): CA 54.268 54.268 54.768 -0.500 RESID 25 (R): CB 32.556 32.556 32.674 -0.118 RESID 25 (R): H 7.969 7.969 7.952 0.017 RESID 26 (L): N 124.251 124.251 125.167 -0.916 RESID 26 (L): HA 4.799 4.799 4.837 -0.038 RESID 26 (L): CA 55.937 55.937 55.214 0.723 RESID 26 (L): CB 42.847 42.847 42.242 0.605 RESID 26 (L): H 8.161 8.161 8.577 -0.416 RESID 27 (Y): N 122.809 122.809 124.505 -1.696 RESID 27 (Y): HA 4.786 4.786 4.763 0.023 RESID 27 (Y): CA 54.099 54.099 56.632 -2.533 RESID 27 (Y): CB 40.954 40.954 42.224 -1.270 RESID 27 (Y): H 9.173 9.173 8.932 0.241 RESID 29 (L): HA 4.612 4.612 5.020 -0.408 RESID 29 (L): CB 42.860 42.860 43.810 -0.950 RESID 30 (C): N 127.797 127.797 122.337 5.460 RESID 30 (C): HA 5.442 5.442 5.383 0.059 RESID 30 (C): CA 53.458 53.458 54.695 -1.237 RESID 30 (C): CB 43.152 43.152 28.727 14.425 RESID 30 (C): H 9.020 9.020 8.161 0.859 RESID 31 (C): N 120.526 120.526 123.165 -2.639 RESID 31 (C): HA 5.767 5.767 5.354 0.413 RESID 31 (C): C 173.200 173.200 174.575 -1.375 RESID 31 (C): CA 55.684 55.684 57.944 -2.260 RESID 31 (C): CB 49.066 49.066 29.878 19.189 RESID 31 (C): H 9.049 9.049 9.022 0.027 N HA C CA CB H RESID 3 (C): -5.416 0.498 -2.634 -3.231 22.250 -0.608 RESID 4 (Y): ----- -0.228 ----- 0.148 3.036 ----- RESID 5 (C): -1.657 -1.067 ----- -1.337 14.559 0.430 RESID 6 (R): 1.175 0.329 ----- 0.447 8.675 -0.123 RESID 7 (T): 9.081 1.267 ----- 0.345 4.086 1.044 RESID 8 (G): 1.504 ----- 0.387 0.678 ----- 0.563 RESID 9 (R): 0.335 0.002 1.555 -0.981 0.043 -0.195 RESID 10 (C): -1.678 0.352 0.661 -5.386 6.278 0.369 RESID 11 (A): 2.430 -0.110 -1.247 -0.356 -0.138 -0.238 RESID 12 (T): -0.692 -0.053 -0.804 -0.482 0.028 -0.233 RESID 13 (R): -1.238 -0.054 -1.441 0.443 -1.474 0.162 RESID 14 (E): -1.168 0.275 0.072 -1.753 1.551 0.414 RESID 15 (S): 0.586 0.153 0.589 -0.083 -0.571 0.468 RESID 16 (L): 2.403 -0.101 -0.090 1.366 -0.673 0.198 RESID 17 (S): 2.217 0.229 ----- 0.014 0.451 0.224 RESID 18 (G): -2.081 ----- ----- -0.354 ----- 0.287 RESID 19 (V): -1.106 0.151 ----- 0.247 2.644 0.528 RESID 20 (C): -6.684 0.315 2.416 -4.494 13.717 -1.044 RESID 22 (I): 0.211 0.055 0.476 1.135 -0.057 -0.193 RESID 23 (S): 1.344 0.015 ----- -0.881 0.034 0.431 RESID 24 (G): -2.763 ----- -0.260 0.179 ----- 0.190 RESID 25 (R): -0.295 -0.183 -0.066 -0.500 -0.118 0.017 RESID 26 (L): -0.916 -0.038 ----- 0.723 0.605 -0.416 RESID 27 (Y): -1.696 0.023 ----- -2.533 -1.270 0.241 RESID 29 (L): ----- -0.408 ----- ----- -0.950 ----- RESID 30 (C): 5.460 0.059 ----- -1.237 14.425 0.859 RESID 31 (C): -2.639 0.413 -1.375 -2.260 19.189 0.027 DATA CS_STAT_INFO N RMS: 3.073 ppm Count: 26 Average Difference: 0.051 +/- 3.133 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 31 Average Difference: -0.118 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.228 ppm Count: 15 Average Difference: 0.117 +/- 1.265 ppm DATA CS_STAT_INFO CA RMS: 1.775 ppm Count: 27 Average Difference: 0.727 +/- 1.650 ppm DATA CS_STAT_INFO CB RMS: 8.069 ppm Count: 25 Average Difference: -4.273 +/- 6.986 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 26 Average Difference: -0.157 +/- 0.459 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.310 118.310 116.404 1.906 RESID 2 (T): HA 4.398 4.398 4.659 -0.261 RESID 2 (T): CA 62.489 62.489 61.559 0.930 RESID 2 (T): CB 70.031 70.031 70.140 -0.109 RESID 2 (T): H 8.979 8.979 8.744 0.235 RESID 3 (C): N 123.108 123.108 128.328 -5.220 RESID 3 (C): HA 5.653 5.653 5.051 0.602 RESID 3 (C): C 172.018 172.018 174.356 -2.338 RESID 3 (C): CA 55.069 55.069 58.461 -3.392 RESID 3 (C): CB 49.718 49.718 27.116 22.602 RESID 3 (C): H 8.541 8.541 9.165 -0.624 RESID 4 (Y): HA 4.609 4.609 4.818 -0.209 RESID 4 (Y): CA 56.618 56.618 56.518 0.100 RESID 4 (Y): CB 42.182 42.182 39.041 3.141 RESID 5 (C): N 119.803 119.803 122.065 -2.262 RESID 5 (C): HA 4.612 4.612 5.727 -1.115 RESID 5 (C): CA 56.553 56.553 57.785 -1.232 RESID 5 (C): CB 42.208 42.208 27.630 14.579 RESID 5 (C): H 9.195 9.195 8.803 0.392 RESID 6 (R): N 123.484 123.484 124.182 -0.698 RESID 6 (R): HA 5.333 5.333 5.000 0.333 RESID 6 (R): CA 55.045 55.045 54.504 0.541 RESID 6 (R): CB 40.925 40.925 33.023 7.902 RESID 6 (R): H 8.999 8.999 9.353 -0.354 RESID 7 (T): N 126.371 126.371 118.474 7.897 RESID 7 (T): HA 4.917 4.917 3.674 1.243 RESID 7 (T): CA 62.395 62.395 62.779 -0.383 RESID 7 (T): CB 71.434 71.434 67.304 4.130 RESID 7 (T): H 9.531 9.531 8.704 0.827 RESID 8 (G): N 112.530 112.530 115.213 -2.683 RESID 8 (G): C 172.685 172.685 172.847 -0.162 RESID 8 (G): CA 44.809 44.809 44.745 0.063 RESID 8 (G): H 8.004 8.004 7.714 0.290 RESID 9 (R): N 119.486 119.486 119.409 0.077 RESID 9 (R): HA 4.283 4.283 4.477 -0.194 RESID 9 (R): C 176.627 176.627 175.077 1.550 RESID 9 (R): CA 55.748 55.748 56.281 -0.532 RESID 9 (R): CB 31.418 31.418 31.075 0.343 RESID 9 (R): H 8.183 8.183 8.296 -0.113 RESID 10 (C): N 116.919 116.919 118.904 -1.985 RESID 10 (C): HA 4.874 4.874 4.597 0.277 RESID 10 (C): C 174.788 174.788 174.016 0.772 RESID 10 (C): CA 52.737 52.737 58.356 -5.619 RESID 10 (C): CB 35.343 35.343 29.166 6.178 RESID 10 (C): H 8.595 8.595 8.480 0.115 RESID 11 (A): N 124.805 124.805 121.795 3.010 RESID 11 (A): HA 4.433 4.433 4.628 -0.195 RESID 11 (A): C 177.552 177.552 178.474 -0.922 RESID 11 (A): CA 51.381 51.381 51.577 -0.196 RESID 11 (A): CB 19.400 19.400 19.769 -0.369 RESID 11 (A): H 8.590 8.590 8.645 -0.055 RESID 12 (T): N 114.885 114.885 115.459 -0.574 RESID 12 (T): HA 4.002 4.002 4.001 0.001 RESID 12 (T): C 174.815 174.815 175.496 -0.681 RESID 12 (T): CA 65.118 65.118 65.933 -0.815 RESID 12 (T): CB 68.792 68.792 68.895 -0.103 RESID 12 (T): H 8.238 8.238 8.521 -0.283 RESID 13 (R): N 116.842 116.842 117.571 -0.729 RESID 13 (R): HA 4.148 4.148 4.201 -0.053 RESID 13 (R): C 175.566 175.566 176.997 -1.431 RESID 13 (R): CA 57.592 57.592 57.231 0.361 RESID 13 (R): CB 28.486 28.486 29.815 -1.329 RESID 13 (R): H 8.518 8.518 8.410 0.108 RESID 14 (E): N 117.264 117.264 118.379 -1.115 RESID 14 (E): HA 4.686 4.686 4.405 0.281 RESID 14 (E): C 176.183 176.183 176.204 -0.021 RESID 14 (E): CA 54.645 54.645 56.377 -1.732 RESID 14 (E): CB 32.073 32.073 30.500 1.573 RESID 14 (E): H 7.855 7.855 7.567 0.288 RESID 15 (S): N 114.972 114.972 114.073 0.899 RESID 15 (S): HA 4.807 4.807 4.664 0.143 RESID 15 (S): C 174.427 174.427 173.774 0.653 RESID 15 (S): CA 56.875 56.875 56.932 -0.057 RESID 15 (S): CB 65.036 65.036 65.622 -0.586 RESID 15 (S): H 9.273 9.273 8.736 0.537 RESID 16 (L): N 129.724 129.724 127.295 2.429 RESID 16 (L): HA 4.791 4.791 4.910 -0.119 RESID 16 (L): C 177.525 177.525 177.738 -0.213 RESID 16 (L): CA 56.384 56.384 55.034 1.350 RESID 16 (L): CB 41.437 41.437 42.245 -0.808 RESID 16 (L): H 9.076 9.076 8.880 0.196 RESID 17 (S): N 123.451 123.451 120.760 2.691 RESID 17 (S): HA 4.877 4.877 4.599 0.278 RESID 17 (S): CA 58.092 58.092 58.185 -0.093 RESID 17 (S): CB 65.350 65.350 64.489 0.861 RESID 17 (S): H 9.387 9.387 9.074 0.313 RESID 18 (G): N 107.233 107.233 109.315 -2.082 RESID 18 (G): CA 44.935 44.935 45.075 -0.140 RESID 18 (G): H 7.608 7.608 7.356 0.252 RESID 19 (V): N 118.833 118.833 120.132 -1.299 RESID 19 (V): HA 5.065 5.065 4.859 0.206 RESID 19 (V): CA 60.314 60.314 60.473 -0.159 RESID 19 (V): CB 35.289 35.289 32.595 2.694 RESID 19 (V): H 8.692 8.692 8.164 0.528 RESID 20 (C): N 121.714 121.714 128.258 -6.544 RESID 20 (C): HA 4.892 4.892 4.578 0.314 RESID 20 (C): C 176.328 176.328 173.491 2.837 RESID 20 (C): CA 54.476 54.476 58.836 -4.359 RESID 20 (C): CB 43.178 43.178 29.201 13.977 RESID 20 (C): H 8.133 8.133 9.167 -1.034 RESID 22 (I): N 124.351 124.351 123.731 0.620 RESID 22 (I): HA 4.341 4.341 4.438 -0.097 RESID 22 (I): C 176.380 176.380 176.065 0.315 RESID 22 (I): CA 61.260 61.260 59.472 1.788 RESID 22 (I): CB 40.877 40.877 40.067 0.810 RESID 22 (I): H 8.865 8.865 9.103 -0.238 RESID 23 (S): N 124.886 124.886 120.603 4.283 RESID 23 (S): HA 4.108 4.108 4.081 0.027 RESID 23 (S): CA 58.444 58.444 58.970 -0.526 RESID 23 (S): CB 62.226 62.226 62.520 -0.294 RESID 23 (S): H 9.633 9.633 9.058 0.575 RESID 24 (G): N 104.151 104.151 107.098 -2.947 RESID 24 (G): C 173.429 173.429 174.226 -0.797 RESID 24 (G): CA 45.233 45.233 44.770 0.463 RESID 24 (G): H 8.635 8.635 8.111 0.524 RESID 25 (R): N 121.072 121.072 121.876 -0.804 RESID 25 (R): HA 4.580 4.580 4.495 0.085 RESID 25 (R): C 174.701 174.701 175.762 -1.061 RESID 25 (R): CA 54.268 54.268 55.791 -1.523 RESID 25 (R): CB 32.556 32.556 31.645 0.910 RESID 25 (R): H 7.969 7.969 8.046 -0.077 RESID 26 (L): N 124.251 124.251 124.134 0.117 RESID 26 (L): HA 4.799 4.799 4.501 0.298 RESID 26 (L): CA 55.937 55.937 55.128 0.809 RESID 26 (L): CB 42.847 42.847 41.832 1.015 RESID 26 (L): H 8.161 8.161 8.447 -0.286 RESID 27 (Y): N 122.809 122.809 122.208 0.601 RESID 27 (Y): HA 4.786 4.786 4.717 0.069 RESID 27 (Y): CA 54.099 54.099 57.298 -3.199 RESID 27 (Y): CB 40.954 40.954 43.087 -2.133 RESID 27 (Y): H 9.173 9.173 8.573 0.600 RESID 29 (L): HA 4.612 4.612 4.977 -0.365 RESID 29 (L): CB 42.860 42.860 44.096 -1.236 RESID 30 (C): N 127.797 127.797 122.823 4.974 RESID 30 (C): HA 5.442 5.442 5.446 -0.004 RESID 30 (C): CA 53.458 53.458 54.783 -1.325 RESID 30 (C): CB 43.152 43.152 29.037 14.115 RESID 30 (C): H 9.020 9.020 8.284 0.736 RESID 31 (C): N 120.526 120.526 123.697 -3.171 RESID 31 (C): HA 5.767 5.767 5.328 0.439 RESID 31 (C): C 173.200 173.200 174.520 -1.320 RESID 31 (C): CA 55.684 55.684 57.905 -2.221 RESID 31 (C): CB 49.066 49.066 29.803 19.263 RESID 31 (C): H 9.049 9.049 9.003 0.046 N HA C CA CB H RESID 3 (C): -5.220 0.602 -2.338 -3.392 22.602 -0.624 RESID 4 (Y): ----- -0.209 ----- 0.100 3.141 ----- RESID 5 (C): -2.262 -1.115 ----- -1.232 14.579 0.392 RESID 6 (R): -0.698 0.333 ----- 0.541 7.902 -0.354 RESID 7 (T): 7.897 1.243 ----- -0.383 4.130 0.827 RESID 8 (G): -2.683 ----- -0.162 0.063 ----- 0.290 RESID 9 (R): 0.077 -0.194 1.550 -0.532 0.343 -0.113 RESID 10 (C): -1.985 0.277 0.772 -5.619 6.178 0.115 RESID 11 (A): 3.010 -0.195 -0.922 -0.196 -0.369 -0.055 RESID 12 (T): -0.574 0.001 -0.681 -0.815 -0.103 -0.283 RESID 13 (R): -0.729 -0.053 -1.431 0.361 -1.329 0.108 RESID 14 (E): -1.115 0.281 -0.021 -1.732 1.573 0.288 RESID 15 (S): 0.899 0.143 0.653 -0.057 -0.586 0.537 RESID 16 (L): 2.429 -0.119 -0.213 1.350 -0.808 0.196 RESID 17 (S): 2.691 0.278 ----- -0.093 0.861 0.313 RESID 18 (G): -2.082 ----- ----- -0.140 ----- 0.252 RESID 19 (V): -1.299 0.206 ----- -0.159 2.694 0.528 RESID 20 (C): -6.544 0.314 2.837 -4.359 13.977 -1.034 RESID 22 (I): 0.620 -0.097 0.315 1.788 0.810 -0.238 RESID 23 (S): 4.283 0.027 ----- -0.526 -0.294 0.575 RESID 24 (G): -2.947 ----- -0.797 0.463 ----- 0.524 RESID 25 (R): -0.804 0.085 -1.061 -1.523 0.910 -0.077 RESID 26 (L): 0.117 0.298 ----- 0.809 1.015 -0.286 RESID 27 (Y): 0.601 0.069 ----- -3.199 -2.133 0.600 RESID 29 (L): ----- -0.365 ----- ----- -1.236 ----- RESID 30 (C): 4.974 -0.004 ----- -1.325 14.115 0.736 RESID 31 (C): -3.171 0.439 -1.320 -2.221 19.263 0.046 DATA CS_STAT_INFO N RMS: 3.083 ppm Count: 26 Average Difference: 0.100 +/- 3.143 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 31 Average Difference: -0.132 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.264 ppm Count: 15 Average Difference: 0.188 +/- 1.294 ppm DATA CS_STAT_INFO CA RMS: 1.871 ppm Count: 27 Average Difference: 0.781 +/- 1.732 ppm DATA CS_STAT_INFO CB RMS: 8.096 ppm Count: 25 Average Difference: -4.285 +/- 7.011 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 26 Average Difference: -0.134 +/- 0.434 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.310 118.310 116.389 1.921 RESID 2 (T): HA 4.398 4.398 4.711 -0.313 RESID 2 (T): CA 62.489 62.489 61.544 0.945 RESID 2 (T): CB 70.031 70.031 69.414 0.617 RESID 2 (T): H 8.979 8.979 8.173 0.806 RESID 3 (C): N 123.108 123.108 128.233 -5.125 RESID 3 (C): HA 5.653 5.653 4.906 0.747 RESID 3 (C): C 172.018 172.018 174.271 -2.253 RESID 3 (C): CA 55.069 55.069 58.523 -3.454 RESID 3 (C): CB 49.718 49.718 27.384 22.334 RESID 3 (C): H 8.541 8.541 9.149 -0.608 RESID 4 (Y): HA 4.609 4.609 4.839 -0.230 RESID 4 (Y): CA 56.618 56.618 56.493 0.125 RESID 4 (Y): CB 42.182 42.182 39.162 3.020 RESID 5 (C): N 119.803 119.803 121.622 -1.819 RESID 5 (C): HA 4.612 4.612 5.659 -1.047 RESID 5 (C): CA 56.553 56.553 57.835 -1.282 RESID 5 (C): CB 42.208 42.208 27.996 14.212 RESID 5 (C): H 9.195 9.195 8.788 0.407 RESID 6 (R): N 123.484 123.484 122.167 1.317 RESID 6 (R): HA 5.333 5.333 4.999 0.334 RESID 6 (R): CA 55.045 55.045 54.462 0.583 RESID 6 (R): CB 40.925 40.925 32.290 8.635 RESID 6 (R): H 8.999 8.999 9.260 -0.261 RESID 7 (T): N 126.371 126.371 117.572 8.799 RESID 7 (T): HA 4.917 4.917 3.447 1.470 RESID 7 (T): CA 62.395 62.395 61.026 1.369 RESID 7 (T): CB 71.434 71.434 66.937 4.497 RESID 7 (T): H 9.531 9.531 8.540 0.991 RESID 8 (G): N 112.530 112.530 110.745 1.785 RESID 8 (G): C 172.685 172.685 171.731 0.954 RESID 8 (G): CA 44.809 44.809 44.445 0.364 RESID 8 (G): H 8.004 8.004 7.376 0.628 RESID 9 (R): N 119.486 119.486 118.750 0.736 RESID 9 (R): HA 4.283 4.283 4.247 0.036 RESID 9 (R): C 176.627 176.627 175.351 1.276 RESID 9 (R): CA 55.748 55.748 56.706 -0.958 RESID 9 (R): CB 31.418 31.418 30.972 0.446 RESID 9 (R): H 8.183 8.183 8.266 -0.083 RESID 10 (C): N 116.919 116.919 119.935 -3.016 RESID 10 (C): HA 4.874 4.874 4.596 0.278 RESID 10 (C): C 174.788 174.788 173.866 0.922 RESID 10 (C): CA 52.737 52.737 58.165 -5.428 RESID 10 (C): CB 35.343 35.343 29.237 6.106 RESID 10 (C): H 8.595 8.595 8.299 0.296 RESID 11 (A): N 124.805 124.805 122.134 2.671 RESID 11 (A): HA 4.433 4.433 4.644 -0.211 RESID 11 (A): C 177.552 177.552 178.696 -1.144 RESID 11 (A): CA 51.381 51.381 51.550 -0.169 RESID 11 (A): CB 19.400 19.400 19.952 -0.552 RESID 11 (A): H 8.590 8.590 8.885 -0.295 RESID 12 (T): N 114.885 114.885 115.929 -1.044 RESID 12 (T): HA 4.002 4.002 3.983 0.019 RESID 12 (T): C 174.815 174.815 175.777 -0.962 RESID 12 (T): CA 65.118 65.118 65.585 -0.467 RESID 12 (T): CB 68.792 68.792 68.801 -0.009 RESID 12 (T): H 8.238 8.238 8.467 -0.229 RESID 13 (R): N 116.842 116.842 117.762 -0.920 RESID 13 (R): HA 4.148 4.148 4.183 -0.035 RESID 13 (R): C 175.566 175.566 176.970 -1.404 RESID 13 (R): CA 57.592 57.592 57.172 0.420 RESID 13 (R): CB 28.486 28.486 29.736 -1.250 RESID 13 (R): H 8.518 8.518 8.432 0.086 RESID 14 (E): N 117.264 117.264 118.083 -0.819 RESID 14 (E): HA 4.686 4.686 4.442 0.244 RESID 14 (E): C 176.183 176.183 176.447 -0.264 RESID 14 (E): CA 54.645 54.645 56.561 -1.916 RESID 14 (E): CB 32.073 32.073 30.496 1.577 RESID 14 (E): H 7.855 7.855 7.501 0.354 RESID 15 (S): N 114.972 114.972 115.062 -0.090 RESID 15 (S): HA 4.807 4.807 4.674 0.133 RESID 15 (S): C 174.427 174.427 173.610 0.817 RESID 15 (S): CA 56.875 56.875 56.357 0.518 RESID 15 (S): CB 65.036 65.036 65.229 -0.193 RESID 15 (S): H 9.273 9.273 8.853 0.420 RESID 16 (L): N 129.724 129.724 128.188 1.536 RESID 16 (L): HA 4.791 4.791 4.957 -0.166 RESID 16 (L): C 177.525 177.525 177.663 -0.138 RESID 16 (L): CA 56.384 56.384 54.585 1.799 RESID 16 (L): CB 41.437 41.437 42.625 -1.188 RESID 16 (L): H 9.076 9.076 8.891 0.185 RESID 17 (S): N 123.451 123.451 121.768 1.683 RESID 17 (S): HA 4.877 4.877 4.617 0.260 RESID 17 (S): CA 58.092 58.092 58.264 -0.173 RESID 17 (S): CB 65.350 65.350 64.495 0.855 RESID 17 (S): H 9.387 9.387 9.159 0.228 RESID 18 (G): N 107.233 107.233 108.889 -1.656 RESID 18 (G): CA 44.935 44.935 45.175 -0.240 RESID 18 (G): H 7.608 7.608 7.371 0.237 RESID 19 (V): N 118.833 118.833 119.896 -1.063 RESID 19 (V): HA 5.065 5.065 4.932 0.133 RESID 19 (V): CA 60.314 60.314 60.128 0.186 RESID 19 (V): CB 35.289 35.289 32.412 2.877 RESID 19 (V): H 8.692 8.692 8.155 0.537 RESID 20 (C): N 121.714 121.714 128.547 -6.833 RESID 20 (C): HA 4.892 4.892 4.533 0.359 RESID 20 (C): C 176.328 176.328 173.741 2.587 RESID 20 (C): CA 54.476 54.476 59.283 -4.807 RESID 20 (C): CB 43.178 43.178 28.599 14.579 RESID 20 (C): H 8.133 8.133 9.202 -1.069 RESID 22 (I): N 124.351 124.351 125.078 -0.727 RESID 22 (I): HA 4.341 4.341 4.406 -0.065 RESID 22 (I): C 176.380 176.380 175.925 0.455 RESID 22 (I): CA 61.260 61.260 59.174 2.086 RESID 22 (I): CB 40.877 40.877 39.411 1.466 RESID 22 (I): H 8.865 8.865 9.212 -0.347 RESID 23 (S): N 124.886 124.886 121.081 3.805 RESID 23 (S): HA 4.108 4.108 4.045 0.063 RESID 23 (S): CA 58.444 58.444 58.944 -0.500 RESID 23 (S): CB 62.226 62.226 62.215 0.011 RESID 23 (S): H 9.633 9.633 9.204 0.429 RESID 24 (G): N 104.151 104.151 105.489 -1.338 RESID 24 (G): C 173.429 173.429 174.199 -0.770 RESID 24 (G): CA 45.233 45.233 45.055 0.178 RESID 24 (G): H 8.635 8.635 8.363 0.272 RESID 25 (R): N 121.072 121.072 121.802 -0.730 RESID 25 (R): HA 4.580 4.580 4.589 -0.009 RESID 25 (R): C 174.701 174.701 175.521 -0.820 RESID 25 (R): CA 54.268 54.268 54.825 -0.557 RESID 25 (R): CB 32.556 32.556 31.837 0.719 RESID 25 (R): H 7.969 7.969 7.974 -0.005 RESID 26 (L): N 124.251 124.251 126.804 -2.553 RESID 26 (L): HA 4.799 4.799 4.494 0.305 RESID 26 (L): CA 55.937 55.937 55.560 0.377 RESID 26 (L): CB 42.847 42.847 42.375 0.472 RESID 26 (L): H 8.161 8.161 8.605 -0.444 RESID 27 (Y): N 122.809 122.809 123.778 -0.969 RESID 27 (Y): HA 4.786 4.786 4.878 -0.092 RESID 27 (Y): CA 54.099 54.099 57.184 -3.086 RESID 27 (Y): CB 40.954 40.954 42.420 -1.466 RESID 27 (Y): H 9.173 9.173 8.299 0.874 RESID 29 (L): HA 4.612 4.612 4.997 -0.385 RESID 29 (L): CB 42.860 42.860 44.055 -1.195 RESID 30 (C): N 127.797 127.797 122.526 5.271 RESID 30 (C): HA 5.442 5.442 5.473 -0.031 RESID 30 (C): CA 53.458 53.458 54.761 -1.303 RESID 30 (C): CB 43.152 43.152 28.815 14.337 RESID 30 (C): H 9.020 9.020 8.222 0.798 RESID 31 (C): N 120.526 120.526 123.207 -2.681 RESID 31 (C): HA 5.767 5.767 5.455 0.312 RESID 31 (C): C 173.200 173.200 174.611 -1.411 RESID 31 (C): CA 55.684 55.684 57.737 -2.053 RESID 31 (C): CB 49.066 49.066 30.289 18.777 RESID 31 (C): H 9.049 9.049 9.101 -0.052 N HA C CA CB H RESID 3 (C): -5.125 0.747 -2.253 -3.454 22.334 -0.608 RESID 4 (Y): ----- -0.230 ----- 0.125 3.020 ----- RESID 5 (C): -1.819 -1.047 ----- -1.282 14.212 0.407 RESID 6 (R): 1.317 0.334 ----- 0.583 8.635 -0.261 RESID 7 (T): 8.799 1.470 ----- 1.369 4.497 0.991 RESID 8 (G): 1.785 ----- 0.954 0.364 ----- 0.628 RESID 9 (R): 0.736 0.036 1.276 -0.958 0.446 -0.083 RESID 10 (C): -3.016 0.278 0.922 -5.428 6.106 0.296 RESID 11 (A): 2.671 -0.211 -1.144 -0.169 -0.552 -0.295 RESID 12 (T): -1.044 0.019 -0.962 -0.467 -0.009 -0.229 RESID 13 (R): -0.920 -0.035 -1.404 0.420 -1.250 0.086 RESID 14 (E): -0.819 0.244 -0.264 -1.916 1.577 0.354 RESID 15 (S): -0.090 0.133 0.817 0.518 -0.193 0.420 RESID 16 (L): 1.536 -0.166 -0.138 1.799 -1.188 0.185 RESID 17 (S): 1.683 0.260 ----- -0.173 0.855 0.228 RESID 18 (G): -1.656 ----- ----- -0.240 ----- 0.237 RESID 19 (V): -1.063 0.133 ----- 0.186 2.877 0.537 RESID 20 (C): -6.833 0.359 2.587 -4.807 14.579 -1.069 RESID 22 (I): -0.727 -0.065 0.455 2.086 1.466 -0.347 RESID 23 (S): 3.805 0.063 ----- -0.500 0.011 0.429 RESID 24 (G): -1.338 ----- -0.770 0.178 ----- 0.272 RESID 25 (R): -0.730 -0.009 -0.820 -0.557 0.719 -0.005 RESID 26 (L): -2.553 0.305 ----- 0.377 0.472 -0.444 RESID 27 (Y): -0.969 -0.092 ----- -3.086 -1.466 0.874 RESID 29 (L): ----- -0.385 ----- ----- -1.195 ----- RESID 30 (C): 5.271 -0.031 ----- -1.303 14.337 0.798 RESID 31 (C): -2.681 0.312 -1.411 -2.053 18.777 -0.052 DATA CS_STAT_INFO N RMS: 3.104 ppm Count: 26 Average Difference: 0.072 +/- 3.165 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 31 Average Difference: -0.122 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.254 ppm Count: 15 Average Difference: 0.144 +/- 1.289 ppm DATA CS_STAT_INFO CA RMS: 1.911 ppm Count: 27 Average Difference: 0.646 +/- 1.832 ppm DATA CS_STAT_INFO CB RMS: 8.086 ppm Count: 25 Average Difference: -4.387 +/- 6.932 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 26 Average Difference: -0.160 +/- 0.493 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.310 118.310 116.371 1.939 RESID 2 (T): HA 4.398 4.398 4.699 -0.301 RESID 2 (T): CA 62.489 62.489 61.857 0.632 RESID 2 (T): CB 70.031 70.031 69.838 0.193 RESID 2 (T): H 8.979 8.979 8.642 0.337 RESID 3 (C): N 123.108 123.108 128.053 -4.945 RESID 3 (C): HA 5.653 5.653 4.915 0.738 RESID 3 (C): C 172.018 172.018 174.259 -2.241 RESID 3 (C): CA 55.069 55.069 58.589 -3.520 RESID 3 (C): CB 49.718 49.718 27.183 22.535 RESID 3 (C): H 8.541 8.541 9.160 -0.619 RESID 4 (Y): HA 4.609 4.609 4.826 -0.217 RESID 4 (Y): CA 56.618 56.618 56.461 0.157 RESID 4 (Y): CB 42.182 42.182 39.038 3.144 RESID 5 (C): N 119.803 119.803 120.938 -1.135 RESID 5 (C): HA 4.612 4.612 5.670 -1.058 RESID 5 (C): CA 56.553 56.553 57.841 -1.288 RESID 5 (C): CB 42.208 42.208 28.087 14.121 RESID 5 (C): H 9.195 9.195 8.742 0.453 RESID 6 (R): N 123.484 123.484 121.443 2.041 RESID 6 (R): HA 5.333 5.333 4.965 0.368 RESID 6 (R): CA 55.045 55.045 54.480 0.565 RESID 6 (R): CB 40.925 40.925 32.207 8.718 RESID 6 (R): H 8.999 8.999 9.147 -0.148 RESID 7 (T): N 126.371 126.371 117.379 8.992 RESID 7 (T): HA 4.917 4.917 3.547 1.370 RESID 7 (T): CA 62.395 62.395 61.895 0.500 RESID 7 (T): CB 71.434 71.434 67.680 3.754 RESID 7 (T): H 9.531 9.531 8.690 0.841 RESID 8 (G): N 112.530 112.530 112.366 0.164 RESID 8 (G): C 172.685 172.685 171.944 0.741 RESID 8 (G): CA 44.809 44.809 44.252 0.557 RESID 8 (G): H 8.004 8.004 7.459 0.545 RESID 9 (R): N 119.486 119.486 119.321 0.165 RESID 9 (R): HA 4.283 4.283 4.235 0.048 RESID 9 (R): C 176.627 176.627 175.181 1.446 RESID 9 (R): CA 55.748 55.748 57.033 -1.285 RESID 9 (R): CB 31.418 31.418 31.361 0.057 RESID 9 (R): H 8.183 8.183 8.352 -0.169 RESID 10 (C): N 116.919 116.919 118.615 -1.696 RESID 10 (C): HA 4.874 4.874 4.584 0.290 RESID 10 (C): C 174.788 174.788 174.367 0.421 RESID 10 (C): CA 52.737 52.737 57.885 -5.148 RESID 10 (C): CB 35.343 35.343 29.084 6.259 RESID 10 (C): H 8.595 8.595 8.311 0.284 RESID 11 (A): N 124.805 124.805 122.631 2.174 RESID 11 (A): HA 4.433 4.433 4.575 -0.142 RESID 11 (A): C 177.552 177.552 178.704 -1.152 RESID 11 (A): CA 51.381 51.381 51.664 -0.283 RESID 11 (A): CB 19.400 19.400 19.631 -0.231 RESID 11 (A): H 8.590 8.590 8.505 0.085 RESID 12 (T): N 114.885 114.885 115.327 -0.442 RESID 12 (T): HA 4.002 4.002 4.059 -0.057 RESID 12 (T): C 174.815 174.815 175.624 -0.809 RESID 12 (T): CA 65.118 65.118 65.553 -0.436 RESID 12 (T): CB 68.792 68.792 68.744 0.048 RESID 12 (T): H 8.238 8.238 8.474 -0.236 RESID 13 (R): N 116.842 116.842 117.981 -1.139 RESID 13 (R): HA 4.148 4.148 4.196 -0.048 RESID 13 (R): C 175.566 175.566 176.882 -1.316 RESID 13 (R): CA 57.592 57.592 56.974 0.618 RESID 13 (R): CB 28.486 28.486 29.877 -1.391 RESID 13 (R): H 8.518 8.518 8.356 0.162 RESID 14 (E): N 117.264 117.264 118.184 -0.920 RESID 14 (E): HA 4.686 4.686 4.567 0.119 RESID 14 (E): C 176.183 176.183 176.381 -0.198 RESID 14 (E): CA 54.645 54.645 56.253 -1.608 RESID 14 (E): CB 32.073 32.073 30.553 1.520 RESID 14 (E): H 7.855 7.855 7.434 0.421 RESID 15 (S): N 114.972 114.972 114.814 0.158 RESID 15 (S): HA 4.807 4.807 4.698 0.109 RESID 15 (S): C 174.427 174.427 173.768 0.659 RESID 15 (S): CA 56.875 56.875 56.726 0.149 RESID 15 (S): CB 65.036 65.036 65.207 -0.170 RESID 15 (S): H 9.273 9.273 8.912 0.361 RESID 16 (L): N 129.724 129.724 128.485 1.239 RESID 16 (L): HA 4.791 4.791 4.733 0.058 RESID 16 (L): C 177.525 177.525 177.587 -0.062 RESID 16 (L): CA 56.384 56.384 55.038 1.345 RESID 16 (L): CB 41.437 41.437 42.575 -1.138 RESID 16 (L): H 9.076 9.076 8.933 0.143 RESID 17 (S): N 123.451 123.451 120.755 2.696 RESID 17 (S): HA 4.877 4.877 4.638 0.239 RESID 17 (S): CA 58.092 58.092 57.978 0.114 RESID 17 (S): CB 65.350 65.350 64.871 0.479 RESID 17 (S): H 9.387 9.387 9.229 0.158 RESID 18 (G): N 107.233 107.233 109.845 -2.612 RESID 18 (G): CA 44.935 44.935 45.252 -0.317 RESID 18 (G): H 7.608 7.608 7.409 0.199 RESID 19 (V): N 118.833 118.833 120.750 -1.917 RESID 19 (V): HA 5.065 5.065 4.880 0.185 RESID 19 (V): CA 60.314 60.314 60.556 -0.242 RESID 19 (V): CB 35.289 35.289 32.021 3.268 RESID 19 (V): H 8.692 8.692 8.292 0.400 RESID 20 (C): N 121.714 121.714 127.210 -5.496 RESID 20 (C): HA 4.892 4.892 4.464 0.428 RESID 20 (C): C 176.328 176.328 173.747 2.581 RESID 20 (C): CA 54.476 54.476 59.442 -4.966 RESID 20 (C): CB 43.178 43.178 28.676 14.502 RESID 20 (C): H 8.133 8.133 8.983 -0.850 RESID 22 (I): N 124.351 124.351 124.769 -0.418 RESID 22 (I): HA 4.341 4.341 4.352 -0.011 RESID 22 (I): C 176.380 176.380 175.633 0.747 RESID 22 (I): CA 61.260 61.260 60.337 0.923 RESID 22 (I): CB 40.877 40.877 40.657 0.219 RESID 22 (I): H 8.865 8.865 9.135 -0.270 RESID 23 (S): N 124.886 124.886 121.738 3.148 RESID 23 (S): HA 4.108 4.108 4.063 0.045 RESID 23 (S): CA 58.444 58.444 58.964 -0.520 RESID 23 (S): CB 62.226 62.226 62.054 0.172 RESID 23 (S): H 9.633 9.633 9.120 0.513 RESID 24 (G): N 104.151 104.151 106.605 -2.454 RESID 24 (G): C 173.429 173.429 174.009 -0.580 RESID 24 (G): CA 45.233 45.233 44.782 0.451 RESID 24 (G): H 8.635 8.635 8.112 0.523 RESID 25 (R): N 121.072 121.072 122.212 -1.140 RESID 25 (R): HA 4.580 4.580 4.562 0.018 RESID 25 (R): C 174.701 174.701 175.268 -0.567 RESID 25 (R): CA 54.268 54.268 55.584 -1.316 RESID 25 (R): CB 32.556 32.556 31.851 0.705 RESID 25 (R): H 7.969 7.969 7.992 -0.023 RESID 26 (L): N 124.251 124.251 126.646 -2.395 RESID 26 (L): HA 4.799 4.799 4.783 0.016 RESID 26 (L): CA 55.937 55.937 55.427 0.510 RESID 26 (L): CB 42.847 42.847 42.207 0.640 RESID 26 (L): H 8.161 8.161 8.584 -0.423 RESID 27 (Y): N 122.809 122.809 123.315 -0.506 RESID 27 (Y): HA 4.786 4.786 4.643 0.143 RESID 27 (Y): CA 54.099 54.099 57.078 -2.979 RESID 27 (Y): CB 40.954 40.954 42.357 -1.403 RESID 27 (Y): H 9.173 9.173 9.347 -0.174 RESID 29 (L): HA 4.612 4.612 4.989 -0.377 RESID 29 (L): CB 42.860 42.860 43.772 -0.912 RESID 30 (C): N 127.797 127.797 122.152 5.645 RESID 30 (C): HA 5.442 5.442 5.437 0.005 RESID 30 (C): CA 53.458 53.458 54.718 -1.260 RESID 30 (C): CB 43.152 43.152 29.038 14.114 RESID 30 (C): H 9.020 9.020 8.159 0.861 RESID 31 (C): N 120.526 120.526 122.556 -2.030 RESID 31 (C): HA 5.767 5.767 5.367 0.400 RESID 31 (C): C 173.200 173.200 174.258 -1.058 RESID 31 (C): CA 55.684 55.684 57.781 -2.097 RESID 31 (C): CB 49.066 49.066 30.625 18.441 RESID 31 (C): H 9.049 9.049 8.922 0.127 N HA C CA CB H RESID 3 (C): -4.945 0.738 -2.241 -3.520 22.535 -0.619 RESID 4 (Y): ----- -0.217 ----- 0.157 3.144 ----- RESID 5 (C): -1.135 -1.058 ----- -1.288 14.121 0.453 RESID 6 (R): 2.041 0.368 ----- 0.565 8.718 -0.148 RESID 7 (T): 8.992 1.370 ----- 0.500 3.754 0.841 RESID 8 (G): 0.164 ----- 0.741 0.557 ----- 0.545 RESID 9 (R): 0.165 0.048 1.446 -1.285 0.057 -0.169 RESID 10 (C): -1.696 0.290 0.421 -5.148 6.259 0.284 RESID 11 (A): 2.174 -0.142 -1.152 -0.283 -0.231 0.085 RESID 12 (T): -0.442 -0.057 -0.809 -0.436 0.048 -0.236 RESID 13 (R): -1.139 -0.048 -1.316 0.618 -1.391 0.162 RESID 14 (E): -0.920 0.119 -0.198 -1.608 1.520 0.421 RESID 15 (S): 0.158 0.109 0.659 0.149 -0.170 0.361 RESID 16 (L): 1.239 0.058 -0.062 1.345 -1.138 0.143 RESID 17 (S): 2.696 0.239 ----- 0.114 0.479 0.158 RESID 18 (G): -2.612 ----- ----- -0.317 ----- 0.199 RESID 19 (V): -1.917 0.185 ----- -0.242 3.268 0.400 RESID 20 (C): -5.496 0.428 2.581 -4.966 14.502 -0.850 RESID 22 (I): -0.418 -0.011 0.747 0.923 0.219 -0.270 RESID 23 (S): 3.148 0.045 ----- -0.520 0.172 0.513 RESID 24 (G): -2.454 ----- -0.580 0.451 ----- 0.523 RESID 25 (R): -1.140 0.018 -0.567 -1.316 0.705 -0.023 RESID 26 (L): -2.395 0.016 ----- 0.510 0.640 -0.423 RESID 27 (Y): -0.506 0.143 ----- -2.979 -1.403 -0.174 RESID 29 (L): ----- -0.377 ----- ----- -0.912 ----- RESID 30 (C): 5.645 0.005 ----- -1.260 14.114 0.861 RESID 31 (C): -2.030 0.400 -1.058 -2.097 18.441 0.127 DATA CS_STAT_INFO N RMS: 2.996 ppm Count: 26 Average Difference: 0.034 +/- 3.056 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 31 Average Difference: -0.151 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 15 Average Difference: 0.093 +/- 1.222 ppm DATA CS_STAT_INFO CA RMS: 1.842 ppm Count: 27 Average Difference: 0.768 +/- 1.706 ppm DATA CS_STAT_INFO CB RMS: 8.041 ppm Count: 25 Average Difference: -4.306 +/- 6.931 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 26 Average Difference: -0.135 +/- 0.415 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.310 118.310 116.445 1.865 RESID 2 (T): HA 4.398 4.398 4.636 -0.238 RESID 2 (T): CA 62.489 62.489 62.104 0.385 RESID 2 (T): CB 70.031 70.031 69.331 0.700 RESID 2 (T): H 8.979 8.979 8.158 0.821 RESID 3 (C): N 123.108 123.108 128.561 -5.453 RESID 3 (C): HA 5.653 5.653 5.137 0.516 RESID 3 (C): C 172.018 172.018 174.637 -2.619 RESID 3 (C): CA 55.069 55.069 58.306 -3.237 RESID 3 (C): CB 49.718 49.718 27.644 22.074 RESID 3 (C): H 8.541 8.541 9.151 -0.610 RESID 4 (Y): HA 4.609 4.609 4.823 -0.214 RESID 4 (Y): CA 56.618 56.618 56.534 0.084 RESID 4 (Y): CB 42.182 42.182 39.102 3.080 RESID 5 (C): N 119.803 119.803 121.420 -1.617 RESID 5 (C): HA 4.612 4.612 5.575 -0.963 RESID 5 (C): CA 56.553 56.553 57.907 -1.354 RESID 5 (C): CB 42.208 42.208 27.654 14.554 RESID 5 (C): H 9.195 9.195 8.750 0.445 RESID 6 (R): N 123.484 123.484 122.721 0.763 RESID 6 (R): HA 5.333 5.333 5.009 0.324 RESID 6 (R): CA 55.045 55.045 54.570 0.475 RESID 6 (R): CB 40.925 40.925 32.416 8.509 RESID 6 (R): H 8.999 8.999 9.240 -0.241 RESID 7 (T): N 126.371 126.371 117.725 8.646 RESID 7 (T): HA 4.917 4.917 3.751 1.166 RESID 7 (T): CA 62.395 62.395 62.068 0.327 RESID 7 (T): CB 71.434 71.434 66.985 4.449 RESID 7 (T): H 9.531 9.531 8.676 0.855 RESID 8 (G): N 112.530 112.530 112.527 0.003 RESID 8 (G): C 172.685 172.685 172.302 0.383 RESID 8 (G): CA 44.809 44.809 44.780 0.029 RESID 8 (G): H 8.004 8.004 7.652 0.352 RESID 9 (R): N 119.486 119.486 119.236 0.250 RESID 9 (R): HA 4.283 4.283 4.362 -0.079 RESID 9 (R): C 176.627 176.627 175.167 1.460 RESID 9 (R): CA 55.748 55.748 56.538 -0.790 RESID 9 (R): CB 31.418 31.418 31.187 0.231 RESID 9 (R): H 8.183 8.183 8.212 -0.029 RESID 10 (C): N 116.919 116.919 118.206 -1.287 RESID 10 (C): HA 4.874 4.874 4.565 0.309 RESID 10 (C): C 174.788 174.788 174.015 0.773 RESID 10 (C): CA 52.737 52.737 57.955 -5.218 RESID 10 (C): CB 35.343 35.343 28.965 6.378 RESID 10 (C): H 8.595 8.595 8.246 0.349 RESID 11 (A): N 124.805 124.805 122.359 2.446 RESID 11 (A): HA 4.433 4.433 4.616 -0.183 RESID 11 (A): C 177.552 177.552 178.870 -1.318 RESID 11 (A): CA 51.381 51.381 51.581 -0.200 RESID 11 (A): CB 19.400 19.400 19.636 -0.236 RESID 11 (A): H 8.590 8.590 8.659 -0.069 RESID 12 (T): N 114.885 114.885 115.576 -0.691 RESID 12 (T): HA 4.002 4.002 4.058 -0.056 RESID 12 (T): C 174.815 174.815 175.622 -0.807 RESID 12 (T): CA 65.118 65.118 65.395 -0.277 RESID 12 (T): CB 68.792 68.792 68.700 0.092 RESID 12 (T): H 8.238 8.238 8.483 -0.245 RESID 13 (R): N 116.842 116.842 118.228 -1.386 RESID 13 (R): HA 4.148 4.148 4.201 -0.053 RESID 13 (R): C 175.566 175.566 177.013 -1.447 RESID 13 (R): CA 57.592 57.592 57.081 0.511 RESID 13 (R): CB 28.486 28.486 29.939 -1.453 RESID 13 (R): H 8.518 8.518 8.390 0.128 RESID 14 (E): N 117.264 117.264 118.165 -0.901 RESID 14 (E): HA 4.686 4.686 4.458 0.228 RESID 14 (E): C 176.183 176.183 176.236 -0.053 RESID 14 (E): CA 54.645 54.645 56.314 -1.669 RESID 14 (E): CB 32.073 32.073 30.564 1.509 RESID 14 (E): H 7.855 7.855 7.474 0.381 RESID 15 (S): N 114.972 114.972 114.247 0.725 RESID 15 (S): HA 4.807 4.807 4.678 0.129 RESID 15 (S): C 174.427 174.427 173.751 0.676 RESID 15 (S): CA 56.875 56.875 56.919 -0.044 RESID 15 (S): CB 65.036 65.036 65.524 -0.488 RESID 15 (S): H 9.273 9.273 8.859 0.414 RESID 16 (L): N 129.724 129.724 127.417 2.307 RESID 16 (L): HA 4.791 4.791 4.890 -0.099 RESID 16 (L): C 177.525 177.525 177.694 -0.169 RESID 16 (L): CA 56.384 56.384 55.025 1.359 RESID 16 (L): CB 41.437 41.437 42.384 -0.947 RESID 16 (L): H 9.076 9.076 8.881 0.195 RESID 17 (S): N 123.451 123.451 120.569 2.882 RESID 17 (S): HA 4.877 4.877 4.623 0.254 RESID 17 (S): CA 58.092 58.092 58.180 -0.088 RESID 17 (S): CB 65.350 65.350 64.606 0.744 RESID 17 (S): H 9.387 9.387 9.099 0.288 RESID 18 (G): N 107.233 107.233 109.375 -2.142 RESID 18 (G): CA 44.935 44.935 45.255 -0.320 RESID 18 (G): H 7.608 7.608 7.335 0.273 RESID 19 (V): N 118.833 118.833 120.849 -2.016 RESID 19 (V): HA 5.065 5.065 4.813 0.252 RESID 19 (V): CA 60.314 60.314 60.823 -0.509 RESID 19 (V): CB 35.289 35.289 31.974 3.315 RESID 19 (V): H 8.692 8.692 8.394 0.298 RESID 20 (C): N 121.714 121.714 127.297 -5.583 RESID 20 (C): HA 4.892 4.892 4.392 0.500 RESID 20 (C): C 176.328 176.328 173.668 2.660 RESID 20 (C): CA 54.476 54.476 59.983 -5.506 RESID 20 (C): CB 43.178 43.178 28.838 14.340 RESID 20 (C): H 8.133 8.133 8.939 -0.806 RESID 22 (I): N 124.351 124.351 123.584 0.767 RESID 22 (I): HA 4.341 4.341 4.394 -0.053 RESID 22 (I): C 176.380 176.380 176.121 0.259 RESID 22 (I): CA 61.260 61.260 60.226 1.034 RESID 22 (I): CB 40.877 40.877 40.618 0.259 RESID 22 (I): H 8.865 8.865 9.025 -0.160 RESID 23 (S): N 124.886 124.886 123.037 1.849 RESID 23 (S): HA 4.108 4.108 4.073 0.035 RESID 23 (S): CA 58.444 58.444 58.867 -0.423 RESID 23 (S): CB 62.226 62.226 62.527 -0.301 RESID 23 (S): H 9.633 9.633 9.235 0.398 RESID 24 (G): N 104.151 104.151 106.488 -2.337 RESID 24 (G): C 173.429 173.429 173.903 -0.474 RESID 24 (G): CA 45.233 45.233 44.960 0.273 RESID 24 (G): H 8.635 8.635 8.381 0.254 RESID 25 (R): N 121.072 121.072 120.676 0.396 RESID 25 (R): HA 4.580 4.580 4.744 -0.164 RESID 25 (R): C 174.701 174.701 175.040 -0.339 RESID 25 (R): CA 54.268 54.268 54.714 -0.446 RESID 25 (R): CB 32.556 32.556 32.630 -0.074 RESID 25 (R): H 7.969 7.969 8.122 -0.153 RESID 26 (L): N 124.251 124.251 125.274 -1.023 RESID 26 (L): HA 4.799 4.799 4.734 0.065 RESID 26 (L): CA 55.937 55.937 54.761 1.176 RESID 26 (L): CB 42.847 42.847 41.595 1.252 RESID 26 (L): H 8.161 8.161 8.545 -0.384 RESID 27 (Y): N 122.809 122.809 121.921 0.888 RESID 27 (Y): HA 4.786 4.786 4.674 0.112 RESID 27 (Y): CA 54.099 54.099 56.899 -2.800 RESID 27 (Y): CB 40.954 40.954 42.764 -1.810 RESID 27 (Y): H 9.173 9.173 9.227 -0.054 RESID 29 (L): HA 4.612 4.612 5.130 -0.518 RESID 29 (L): CB 42.860 42.860 44.125 -1.265 RESID 30 (C): N 127.797 127.797 122.467 5.330 RESID 30 (C): HA 5.442 5.442 5.426 0.016 RESID 30 (C): CA 53.458 53.458 54.733 -1.275 RESID 30 (C): CB 43.152 43.152 28.930 14.222 RESID 30 (C): H 9.020 9.020 8.159 0.861 RESID 31 (C): N 120.526 120.526 122.885 -2.359 RESID 31 (C): HA 5.767 5.767 5.431 0.337 RESID 31 (C): C 173.200 173.200 174.483 -1.283 RESID 31 (C): CA 55.684 55.684 57.898 -2.214 RESID 31 (C): CB 49.066 49.066 30.327 18.739 RESID 31 (C): H 9.049 9.049 9.032 0.017 N HA C CA CB H RESID 3 (C): -5.453 0.516 -2.619 -3.237 22.074 -0.610 RESID 4 (Y): ----- -0.214 ----- 0.084 3.080 ----- RESID 5 (C): -1.617 -0.963 ----- -1.354 14.554 0.445 RESID 6 (R): 0.763 0.324 ----- 0.475 8.509 -0.241 RESID 7 (T): 8.646 1.166 ----- 0.327 4.449 0.855 RESID 8 (G): 0.003 ----- 0.383 0.029 ----- 0.352 RESID 9 (R): 0.250 -0.079 1.460 -0.790 0.231 -0.029 RESID 10 (C): -1.287 0.309 0.773 -5.218 6.378 0.349 RESID 11 (A): 2.446 -0.183 -1.318 -0.200 -0.236 -0.069 RESID 12 (T): -0.691 -0.056 -0.807 -0.277 0.092 -0.245 RESID 13 (R): -1.386 -0.053 -1.447 0.511 -1.453 0.128 RESID 14 (E): -0.901 0.228 -0.053 -1.669 1.509 0.381 RESID 15 (S): 0.725 0.129 0.676 -0.044 -0.488 0.414 RESID 16 (L): 2.307 -0.099 -0.169 1.359 -0.947 0.195 RESID 17 (S): 2.882 0.254 ----- -0.088 0.744 0.288 RESID 18 (G): -2.142 ----- ----- -0.320 ----- 0.273 RESID 19 (V): -2.016 0.252 ----- -0.509 3.315 0.298 RESID 20 (C): -5.583 0.500 2.660 -5.506 14.340 -0.806 RESID 22 (I): 0.767 -0.053 0.259 1.034 0.259 -0.160 RESID 23 (S): 1.849 0.035 ----- -0.423 -0.301 0.398 RESID 24 (G): -2.337 ----- -0.474 0.273 ----- 0.254 RESID 25 (R): 0.396 -0.164 -0.339 -0.446 -0.074 -0.153 RESID 26 (L): -1.023 0.065 ----- 1.176 1.252 -0.384 RESID 27 (Y): 0.888 0.112 ----- -2.800 -1.810 -0.054 RESID 29 (L): ----- -0.518 ----- ----- -1.265 ----- RESID 30 (C): 5.330 0.016 ----- -1.275 14.222 0.861 RESID 31 (C): -2.359 0.337 -1.283 -2.214 18.739 0.017 DATA CS_STAT_INFO N RMS: 2.919 ppm Count: 26 Average Difference: -0.089 +/- 2.975 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 31 Average Difference: -0.112 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.261 ppm Count: 15 Average Difference: 0.153 +/- 1.295 ppm DATA CS_STAT_INFO CA RMS: 1.862 ppm Count: 27 Average Difference: 0.767 +/- 1.729 ppm DATA CS_STAT_INFO CB RMS: 8.062 ppm Count: 25 Average Difference: -4.315 +/- 6.950 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 26 Average Difference: -0.138 +/- 0.414 ppm