For BMRB entry 19683: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.139 121.139 120.064 1.075 RESID 2 (L): HA 4.416 4.416 3.910 0.506 RESID 2 (L): CA 55.001 55.001 54.527 0.474 RESID 2 (L): CB 43.955 43.955 40.433 3.522 RESID 2 (L): H 8.344 8.344 7.931 0.413 RESID 3 (G): N 108.320 108.320 105.473 2.847 RESID 3 (G): CA 44.497 44.497 43.871 0.626 RESID 3 (G): H 8.344 8.344 7.790 0.554 RESID 4 (K): N 119.456 119.456 122.056 -2.600 RESID 4 (K): HA 3.988 3.988 4.079 -0.091 RESID 4 (K): CA 54.781 54.781 57.567 -2.786 RESID 4 (K): CB 41.125 41.125 32.053 9.072 RESID 4 (K): H 8.494 8.494 8.288 0.206 RESID 5 (A): N 121.755 121.755 126.557 -4.802 RESID 5 (A): HA 4.264 4.264 3.977 0.287 RESID 5 (A): CA 55.360 55.360 54.107 1.253 RESID 5 (A): CB 18.172 18.172 17.225 0.947 RESID 5 (A): H 8.748 8.748 8.929 -0.181 RESID 6 (Q): N 119.671 119.671 118.406 1.265 RESID 6 (Q): HA 4.217 4.217 4.101 0.116 RESID 6 (Q): CA 59.309 59.309 58.636 0.673 RESID 6 (Q): CB 28.519 28.519 28.778 -0.259 RESID 6 (Q): H 8.148 8.148 7.810 0.338 RESID 7 (C): N 119.391 119.391 118.785 0.606 RESID 7 (C): HA 4.636 4.636 4.240 0.396 RESID 7 (C): CA 60.891 60.891 62.796 -1.905 RESID 7 (C): CB 40.744 40.744 26.246 14.498 RESID 7 (C): H 8.623 8.623 8.177 0.446 RESID 8 (A): N 124.035 124.035 121.581 2.454 RESID 8 (A): HA 4.404 4.404 4.259 0.145 RESID 8 (A): CA 55.588 55.588 55.322 0.266 RESID 8 (A): CB 17.749 17.749 18.272 -0.523 RESID 8 (A): H 8.498 8.498 8.486 0.012 RESID 9 (A): N 120.921 120.921 121.240 -0.319 RESID 9 (A): HA 4.277 4.277 4.111 0.166 RESID 9 (A): CA 55.352 55.352 54.801 0.551 RESID 9 (A): CB 18.019 18.019 18.244 -0.225 RESID 9 (A): H 7.724 7.724 8.300 -0.576 RESID 10 (L): N 119.961 119.961 120.507 -0.546 RESID 10 (L): HA 4.244 4.244 4.148 0.096 RESID 10 (L): CA 57.752 57.752 57.962 -0.210 RESID 10 (L): CB 43.619 43.619 41.857 1.762 RESID 10 (L): H 8.184 8.184 7.763 0.421 RESID 11 (W): N 120.212 120.212 118.962 1.250 RESID 11 (W): HA 3.701 3.701 4.420 -0.719 RESID 11 (W): CA 60.555 60.555 59.386 1.169 RESID 11 (W): CB 28.132 28.132 29.377 -1.245 RESID 11 (W): H 8.788 8.788 7.730 1.058 RESID 12 (L): N 117.556 117.556 119.982 -2.426 RESID 12 (L): HA 3.803 3.803 3.122 0.681 RESID 12 (L): CA 58.041 58.041 57.039 1.002 RESID 12 (L): CB 41.819 41.819 41.211 0.608 RESID 12 (L): H 7.733 7.733 8.071 -0.338 RESID 13 (Q): N 118.567 118.567 118.724 -0.157 RESID 13 (Q): HA 3.947 3.947 3.923 0.024 RESID 13 (Q): CA 58.688 58.688 59.042 -0.354 RESID 13 (Q): CB 29.016 29.016 27.880 1.136 RESID 13 (Q): H 7.738 7.738 8.769 -1.031 RESID 14 (C): N 118.351 118.351 116.666 1.685 RESID 14 (C): HA 4.335 4.335 4.158 0.177 RESID 14 (C): CA 57.758 57.758 60.362 -2.604 RESID 14 (C): CB 38.714 38.714 25.570 13.144 RESID 14 (C): H 8.213 8.213 7.515 0.698 RESID 15 (A): N 121.693 121.693 121.868 -0.175 RESID 15 (A): HA 3.766 3.766 3.979 -0.213 RESID 15 (A): CA 54.049 54.049 54.479 -0.430 RESID 15 (A): CB 17.783 17.783 18.775 -0.992 RESID 15 (A): H 8.173 8.173 7.530 0.643 RESID 16 (S): N 111.866 111.866 113.317 -1.451 RESID 16 (S): HA 4.337 4.337 4.493 -0.156 RESID 16 (S): CA 59.453 59.453 58.383 1.070 RESID 16 (S): CB 63.733 63.733 65.303 -1.570 RESID 16 (S): H 7.607 7.607 7.962 -0.355 RESID 17 (G): N 109.738 109.738 111.499 -1.761 RESID 17 (G): CA 45.606 45.606 44.895 0.711 RESID 17 (G): H 7.841 7.841 8.410 -0.569 RESID 18 (G): N 108.279 108.279 107.916 0.363 RESID 18 (G): CA 45.800 45.800 44.285 1.516 RESID 18 (G): H 8.158 8.158 7.685 0.473 RESID 19 (T): N 113.347 113.347 112.301 1.046 RESID 19 (T): HA 4.359 4.359 4.389 -0.030 RESID 19 (T): CA 62.334 62.334 60.017 2.317 RESID 19 (T): CB 69.872 69.872 70.564 -0.692 RESID 19 (T): H 8.064 8.064 7.221 0.843 RESID 20 (I): N 122.333 122.333 120.366 1.967 RESID 20 (I): HA 4.145 4.145 4.047 0.098 RESID 20 (I): CA 61.909 61.909 62.720 -0.811 RESID 20 (I): CB 38.328 38.328 37.543 0.785 RESID 20 (I): H 8.061 8.061 8.687 -0.626 RESID 21 (G): N 112.495 112.495 108.561 3.934 RESID 21 (G): CA 45.302 45.302 45.047 0.255 RESID 21 (G): H 8.423 8.423 7.836 0.587 RESID 22 (C): N 120.376 120.376 118.880 1.496 RESID 22 (C): HA 4.673 4.673 4.156 0.517 RESID 22 (C): CA 61.077 61.077 59.223 1.854 RESID 22 (C): CB 33.832 33.832 25.391 8.441 RESID 22 (C): H 8.284 8.284 7.646 0.638 RESID 23 (G): N 112.782 112.782 116.135 -3.353 RESID 23 (G): CA 45.985 45.985 44.915 1.070 RESID 23 (G): H 8.656 8.656 8.408 0.248 RESID 24 (G): N 108.819 108.819 111.325 -2.506 RESID 24 (G): CA 45.478 45.478 45.035 0.443 RESID 24 (G): H 8.371 8.371 8.381 -0.010 RESID 25 (G): N 109.405 109.405 107.664 1.741 RESID 25 (G): CA 46.140 46.140 45.438 0.702 RESID 25 (G): H 8.397 8.397 8.710 -0.313 RESID 26 (A): N 123.138 123.138 124.032 -0.894 RESID 26 (A): HA 4.161 4.161 4.134 0.027 RESID 26 (A): CA 54.815 54.815 54.512 0.303 RESID 26 (A): CB 18.820 18.820 18.525 0.295 RESID 26 (A): H 8.064 8.064 7.899 0.165 RESID 27 (V): N 119.932 119.932 118.646 1.286 RESID 27 (V): HA 3.775 3.775 3.811 -0.036 RESID 27 (V): CA 65.836 65.836 64.150 1.686 RESID 27 (V): CB 31.908 31.908 31.683 0.225 RESID 27 (V): H 8.102 8.102 7.683 0.419 RESID 28 (A): N 122.939 122.939 121.677 1.262 RESID 28 (A): HA 4.249 4.249 4.073 0.176 RESID 28 (A): CA 55.751 55.751 54.963 0.788 RESID 28 (A): CB 18.360 18.360 17.923 0.437 RESID 28 (A): H 8.032 8.032 8.212 -0.180 RESID 29 (C): N 114.339 114.339 117.421 -3.082 RESID 29 (C): HA 4.452 4.452 4.244 0.208 RESID 29 (C): CA 56.997 56.997 63.381 -6.384 RESID 29 (C): CB 38.880 38.880 26.304 12.576 RESID 29 (C): H 8.278 8.278 7.864 0.414 RESID 30 (Q): N 121.500 121.500 120.120 1.380 RESID 30 (Q): HA 4.086 4.086 4.110 -0.024 RESID 30 (Q): CA 59.203 59.203 58.561 0.642 RESID 30 (Q): CB 28.233 28.233 27.461 0.772 RESID 30 (Q): H 8.118 8.118 8.158 -0.040 RESID 31 (N): N 119.134 119.134 119.145 -0.011 RESID 31 (N): HA 4.532 4.532 4.361 0.171 RESID 31 (N): CA 59.417 59.417 56.705 2.712 RESID 31 (N): CB 38.533 38.533 38.568 -0.035 RESID 31 (N): H 8.724 8.724 8.132 0.592 RESID 32 (Y): N 122.198 122.198 121.834 0.364 RESID 32 (Y): HA 3.895 3.895 4.311 -0.416 RESID 32 (Y): CA 62.984 62.984 62.182 0.802 RESID 32 (Y): CB 38.643 38.643 38.505 0.138 RESID 32 (Y): H 8.869 8.869 7.824 1.045 RESID 33 (R): N 117.088 117.088 119.050 -1.962 RESID 33 (R): HA 3.904 3.904 4.192 -0.288 RESID 33 (R): CA 59.299 59.299 58.828 0.471 RESID 33 (R): CB 30.135 30.135 29.631 0.503 RESID 33 (R): H 8.068 8.068 8.032 0.036 RESID 34 (Q): N 115.563 115.563 118.058 -2.495 RESID 34 (Q): HA 3.947 3.947 3.974 -0.027 RESID 34 (Q): CA 58.242 58.242 57.830 0.412 RESID 34 (Q): CB 29.327 29.327 28.303 1.024 RESID 34 (Q): H 7.705 7.705 7.679 0.026 RESID 35 (F): N 113.257 113.257 118.243 -4.986 RESID 35 (F): HA 4.986 4.986 4.406 0.580 RESID 35 (F): CA 58.275 58.275 60.097 -1.822 RESID 35 (F): CB 41.424 41.424 40.230 1.194 RESID 35 (F): H 7.993 7.993 7.812 0.181 RESID 36 (C): N 117.360 117.360 118.974 -1.614 RESID 36 (C): HA 4.857 4.857 4.522 0.335 RESID 36 (C): CA 55.826 55.826 57.525 -1.699 RESID 36 (C): CB 43.065 43.065 26.044 17.021 RESID 36 (C): H 8.095 8.095 8.163 -0.068 N HA C CA CB H RESID 3 (G): 2.847 ----- ----- 0.626 ----- 0.554 RESID 4 (K): -2.600 -0.091 ----- -2.786 9.072 0.206 RESID 5 (A): -4.802 0.287 ----- 1.253 0.947 -0.181 RESID 6 (Q): 1.265 0.116 ----- 0.673 -0.259 0.338 RESID 7 (C): 0.606 0.396 ----- -1.905 14.498 0.446 RESID 8 (A): 2.454 0.145 ----- 0.266 -0.523 0.012 RESID 9 (A): -0.319 0.166 ----- 0.551 -0.225 -0.576 RESID 10 (L): -0.546 0.096 ----- -0.210 1.762 0.421 RESID 11 (W): 1.250 -0.719 ----- 1.169 -1.245 1.058 RESID 12 (L): -2.426 0.681 ----- 1.002 0.608 -0.338 RESID 13 (Q): -0.157 0.024 ----- -0.354 1.136 -1.031 RESID 14 (C): 1.685 0.177 ----- -2.604 13.144 0.698 RESID 15 (A): -0.175 -0.213 ----- -0.430 -0.992 0.643 RESID 16 (S): -1.451 -0.156 ----- 1.070 -1.570 -0.355 RESID 17 (G): -1.761 ----- ----- 0.711 ----- -0.569 RESID 18 (G): 0.363 ----- ----- 1.516 ----- 0.473 RESID 19 (T): 1.046 -0.030 ----- 2.317 -0.692 0.843 RESID 20 (I): 1.967 0.098 ----- -0.811 0.785 -0.626 RESID 21 (G): 3.934 ----- ----- 0.255 ----- 0.587 RESID 22 (C): 1.496 0.517 ----- 1.854 8.441 0.638 RESID 23 (G): -3.353 ----- ----- 1.070 ----- 0.248 RESID 24 (G): -2.506 ----- ----- 0.443 ----- -0.010 RESID 25 (G): 1.741 ----- ----- 0.702 ----- -0.313 RESID 26 (A): -0.894 0.027 ----- 0.303 0.295 0.165 RESID 27 (V): 1.286 -0.036 ----- 1.686 0.225 0.419 RESID 28 (A): 1.262 0.176 ----- 0.788 0.437 -0.180 RESID 29 (C): -3.082 0.208 ----- -6.384 12.576 0.414 RESID 30 (Q): 1.380 -0.024 ----- 0.642 0.772 -0.040 RESID 31 (N): -0.011 0.171 ----- 2.712 -0.035 0.592 RESID 32 (Y): 0.364 -0.416 ----- 0.802 0.138 1.045 RESID 33 (R): -1.962 -0.288 ----- 0.471 0.503 0.036 RESID 34 (Q): -2.495 -0.027 ----- 0.412 1.024 0.026 RESID 35 (F): -4.986 0.580 ----- -1.822 1.194 0.181 RESID 36 (C): -1.614 0.335 ----- -1.699 17.021 -0.068 DATA CS_STAT_INFO N RMS: 2.135 ppm Count: 35 Average Difference: 0.261 +/- 2.150 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 42 Average Difference: -0.133 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.678 ppm Count: 35 Average Difference: -0.136 +/- 1.697 ppm DATA CS_STAT_INFO CB RMS: 6.014 ppm Count: 28 Average Difference: -2.949 +/- 5.337 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 35 Average Difference: -0.176 +/- 0.487 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.139 121.139 119.478 1.661 RESID 2 (L): HA 4.416 4.416 3.909 0.507 RESID 2 (L): CA 55.001 55.001 54.773 0.228 RESID 2 (L): CB 43.955 43.955 40.190 3.765 RESID 2 (L): H 8.344 8.344 7.996 0.348 RESID 3 (G): N 108.320 108.320 105.309 3.011 RESID 3 (G): CA 44.497 44.497 44.093 0.404 RESID 3 (G): H 8.344 8.344 7.713 0.631 RESID 4 (K): N 119.456 119.456 122.061 -2.605 RESID 4 (K): HA 3.988 3.988 4.097 -0.109 RESID 4 (K): CA 54.781 54.781 57.547 -2.766 RESID 4 (K): CB 41.125 41.125 32.065 9.060 RESID 4 (K): H 8.494 8.494 8.284 0.210 RESID 5 (A): N 121.755 121.755 126.512 -4.757 RESID 5 (A): HA 4.264 4.264 3.987 0.277 RESID 5 (A): CA 55.360 55.360 54.057 1.303 RESID 5 (A): CB 18.172 18.172 17.235 0.937 RESID 5 (A): H 8.748 8.748 8.929 -0.181 RESID 6 (Q): N 119.671 119.671 118.490 1.181 RESID 6 (Q): HA 4.217 4.217 4.109 0.108 RESID 6 (Q): CA 59.309 59.309 58.684 0.625 RESID 6 (Q): CB 28.519 28.519 28.816 -0.297 RESID 6 (Q): H 8.148 8.148 7.831 0.317 RESID 7 (C): N 119.391 119.391 118.918 0.473 RESID 7 (C): HA 4.636 4.636 4.262 0.374 RESID 7 (C): CA 60.891 60.891 62.291 -1.400 RESID 7 (C): CB 40.744 40.744 26.225 14.519 RESID 7 (C): H 8.623 8.623 8.057 0.566 RESID 8 (A): N 124.035 124.035 122.283 1.752 RESID 8 (A): HA 4.404 4.404 4.268 0.136 RESID 8 (A): CA 55.588 55.588 55.265 0.323 RESID 8 (A): CB 17.749 17.749 18.305 -0.556 RESID 8 (A): H 8.498 8.498 8.480 0.018 RESID 9 (A): N 120.921 120.921 121.374 -0.453 RESID 9 (A): HA 4.277 4.277 4.112 0.165 RESID 9 (A): CA 55.352 55.352 54.825 0.527 RESID 9 (A): CB 18.019 18.019 18.241 -0.222 RESID 9 (A): H 7.724 7.724 8.311 -0.587 RESID 10 (L): N 119.961 119.961 121.039 -1.078 RESID 10 (L): HA 4.244 4.244 4.158 0.086 RESID 10 (L): CA 57.752 57.752 58.233 -0.481 RESID 10 (L): CB 43.619 43.619 41.855 1.764 RESID 10 (L): H 8.184 8.184 7.843 0.341 RESID 11 (W): N 120.212 120.212 118.704 1.508 RESID 11 (W): HA 3.701 3.701 4.413 -0.712 RESID 11 (W): CA 60.555 60.555 59.339 1.216 RESID 11 (W): CB 28.132 28.132 29.250 -1.118 RESID 11 (W): H 8.788 8.788 7.737 1.051 RESID 12 (L): N 117.556 117.556 120.070 -2.514 RESID 12 (L): HA 3.803 3.803 3.112 0.691 RESID 12 (L): CA 58.041 58.041 56.935 1.106 RESID 12 (L): CB 41.819 41.819 41.373 0.446 RESID 12 (L): H 7.733 7.733 7.980 -0.247 RESID 13 (Q): N 118.567 118.567 118.904 -0.337 RESID 13 (Q): HA 3.947 3.947 3.876 0.071 RESID 13 (Q): CA 58.688 58.688 59.121 -0.433 RESID 13 (Q): CB 29.016 29.016 28.385 0.631 RESID 13 (Q): H 7.738 7.738 8.722 -0.984 RESID 14 (C): N 118.351 118.351 116.532 1.819 RESID 14 (C): HA 4.335 4.335 4.205 0.130 RESID 14 (C): CA 57.758 57.758 60.071 -2.313 RESID 14 (C): CB 38.714 38.714 25.211 13.503 RESID 14 (C): H 8.213 8.213 7.574 0.639 RESID 15 (A): N 121.693 121.693 122.629 -0.936 RESID 15 (A): HA 3.766 3.766 3.927 -0.161 RESID 15 (A): CA 54.049 54.049 54.388 -0.339 RESID 15 (A): CB 17.783 17.783 18.673 -0.890 RESID 15 (A): H 8.173 8.173 7.582 0.591 RESID 16 (S): N 111.866 111.866 112.555 -0.689 RESID 16 (S): HA 4.337 4.337 4.488 -0.151 RESID 16 (S): CA 59.453 59.453 58.419 1.034 RESID 16 (S): CB 63.733 63.733 64.690 -0.957 RESID 16 (S): H 7.607 7.607 8.017 -0.410 RESID 17 (G): N 109.738 109.738 110.090 -0.352 RESID 17 (G): CA 45.606 45.606 44.675 0.931 RESID 17 (G): H 7.841 7.841 7.807 0.034 RESID 18 (G): N 108.279 108.279 107.318 0.961 RESID 18 (G): CA 45.800 45.800 44.248 1.552 RESID 18 (G): H 8.158 8.158 7.642 0.516 RESID 19 (T): N 113.347 113.347 113.831 -0.484 RESID 19 (T): HA 4.359 4.359 4.558 -0.199 RESID 19 (T): CA 62.334 62.334 60.299 2.035 RESID 19 (T): CB 69.872 69.872 71.418 -1.546 RESID 19 (T): H 8.064 8.064 7.858 0.206 RESID 20 (I): N 122.333 122.333 122.687 -0.354 RESID 20 (I): HA 4.145 4.145 3.978 0.167 RESID 20 (I): CA 61.909 61.909 63.207 -1.298 RESID 20 (I): CB 38.328 38.328 38.077 0.251 RESID 20 (I): H 8.061 8.061 8.752 -0.691 RESID 21 (G): N 112.495 112.495 107.148 5.347 RESID 21 (G): CA 45.302 45.302 45.031 0.271 RESID 21 (G): H 8.423 8.423 7.970 0.453 RESID 22 (C): N 120.376 120.376 118.074 2.302 RESID 22 (C): HA 4.673 4.673 4.193 0.480 RESID 22 (C): CA 61.077 61.077 59.166 1.911 RESID 22 (C): CB 33.832 33.832 25.680 8.152 RESID 22 (C): H 8.284 8.284 7.526 0.758 RESID 23 (G): N 112.782 112.782 116.412 -3.630 RESID 23 (G): CA 45.985 45.985 44.872 1.113 RESID 23 (G): H 8.656 8.656 8.322 0.334 RESID 24 (G): N 108.819 108.819 111.869 -3.050 RESID 24 (G): CA 45.478 45.478 45.039 0.439 RESID 24 (G): H 8.371 8.371 8.413 -0.042 RESID 25 (G): N 109.405 109.405 108.418 0.987 RESID 25 (G): CA 46.140 46.140 45.636 0.504 RESID 25 (G): H 8.397 8.397 8.965 -0.568 RESID 26 (A): N 123.138 123.138 123.701 -0.563 RESID 26 (A): HA 4.161 4.161 4.150 0.011 RESID 26 (A): CA 54.815 54.815 54.534 0.281 RESID 26 (A): CB 18.820 18.820 18.612 0.208 RESID 26 (A): H 8.064 8.064 7.944 0.120 RESID 27 (V): N 119.932 119.932 118.879 1.053 RESID 27 (V): HA 3.775 3.775 3.841 -0.066 RESID 27 (V): CA 65.836 65.836 64.080 1.756 RESID 27 (V): CB 31.908 31.908 31.840 0.068 RESID 27 (V): H 8.102 8.102 7.635 0.467 RESID 28 (A): N 122.939 122.939 121.907 1.032 RESID 28 (A): HA 4.249 4.249 4.084 0.165 RESID 28 (A): CA 55.751 55.751 55.081 0.670 RESID 28 (A): CB 18.360 18.360 17.832 0.528 RESID 28 (A): H 8.032 8.032 7.957 0.075 RESID 29 (C): N 114.339 114.339 117.267 -2.928 RESID 29 (C): HA 4.452 4.452 4.240 0.212 RESID 29 (C): CA 56.997 56.997 63.229 -6.232 RESID 29 (C): CB 38.880 38.880 26.531 12.349 RESID 29 (C): H 8.278 8.278 7.791 0.487 RESID 30 (Q): N 121.500 121.500 119.249 2.251 RESID 30 (Q): HA 4.086 4.086 4.100 -0.014 RESID 30 (Q): CA 59.203 59.203 58.464 0.739 RESID 30 (Q): CB 28.233 28.233 27.756 0.476 RESID 30 (Q): H 8.118 8.118 8.085 0.033 RESID 31 (N): N 119.134 119.134 119.107 0.027 RESID 31 (N): HA 4.532 4.532 4.315 0.217 RESID 31 (N): CA 59.417 59.417 56.636 2.781 RESID 31 (N): CB 38.533 38.533 38.569 -0.036 RESID 31 (N): H 8.724 8.724 8.159 0.565 RESID 32 (Y): N 122.198 122.198 121.786 0.412 RESID 32 (Y): HA 3.895 3.895 4.274 -0.379 RESID 32 (Y): CA 62.984 62.984 61.946 1.038 RESID 32 (Y): CB 38.643 38.643 38.587 0.056 RESID 32 (Y): H 8.869 8.869 7.804 1.065 RESID 33 (R): N 117.088 117.088 119.431 -2.343 RESID 33 (R): HA 3.904 3.904 4.143 -0.239 RESID 33 (R): CA 59.299 59.299 58.462 0.837 RESID 33 (R): CB 30.135 30.135 29.458 0.677 RESID 33 (R): H 8.068 8.068 7.940 0.128 RESID 34 (Q): N 115.563 115.563 117.544 -1.981 RESID 34 (Q): HA 3.947 3.947 3.939 0.008 RESID 34 (Q): CA 58.242 58.242 58.331 -0.090 RESID 34 (Q): CB 29.327 29.327 28.637 0.690 RESID 34 (Q): H 7.705 7.705 7.490 0.215 RESID 35 (F): N 113.257 113.257 117.035 -3.778 RESID 35 (F): HA 4.986 4.986 4.435 0.551 RESID 35 (F): CA 58.275 58.275 59.888 -1.613 RESID 35 (F): CB 41.424 41.424 40.327 1.097 RESID 35 (F): H 7.993 7.993 7.922 0.071 RESID 36 (C): N 117.360 117.360 119.601 -2.241 RESID 36 (C): HA 4.857 4.857 4.581 0.276 RESID 36 (C): CA 55.826 55.826 57.128 -1.302 RESID 36 (C): CB 43.065 43.065 26.065 17.000 RESID 36 (C): H 8.095 8.095 8.348 -0.253 N HA C CA CB H RESID 3 (G): 3.011 ----- ----- 0.404 ----- 0.631 RESID 4 (K): -2.605 -0.109 ----- -2.766 9.060 0.210 RESID 5 (A): -4.757 0.277 ----- 1.303 0.937 -0.181 RESID 6 (Q): 1.181 0.108 ----- 0.625 -0.297 0.317 RESID 7 (C): 0.473 0.374 ----- -1.400 14.519 0.566 RESID 8 (A): 1.752 0.136 ----- 0.323 -0.556 0.018 RESID 9 (A): -0.453 0.165 ----- 0.527 -0.222 -0.587 RESID 10 (L): -1.078 0.086 ----- -0.481 1.764 0.341 RESID 11 (W): 1.508 -0.712 ----- 1.216 -1.118 1.051 RESID 12 (L): -2.514 0.691 ----- 1.106 0.446 -0.247 RESID 13 (Q): -0.337 0.071 ----- -0.433 0.631 -0.984 RESID 14 (C): 1.819 0.130 ----- -2.313 13.503 0.639 RESID 15 (A): -0.936 -0.161 ----- -0.339 -0.890 0.591 RESID 16 (S): -0.689 -0.151 ----- 1.034 -0.957 -0.410 RESID 17 (G): -0.352 ----- ----- 0.931 ----- 0.034 RESID 18 (G): 0.961 ----- ----- 1.552 ----- 0.516 RESID 19 (T): -0.484 -0.199 ----- 2.035 -1.546 0.206 RESID 20 (I): -0.354 0.167 ----- -1.298 0.251 -0.691 RESID 21 (G): 5.347 ----- ----- 0.271 ----- 0.453 RESID 22 (C): 2.302 0.480 ----- 1.911 8.152 0.758 RESID 23 (G): -3.630 ----- ----- 1.113 ----- 0.334 RESID 24 (G): -3.050 ----- ----- 0.439 ----- -0.042 RESID 25 (G): 0.987 ----- ----- 0.504 ----- -0.568 RESID 26 (A): -0.563 0.011 ----- 0.281 0.208 0.120 RESID 27 (V): 1.053 -0.066 ----- 1.756 0.068 0.467 RESID 28 (A): 1.032 0.165 ----- 0.670 0.528 0.075 RESID 29 (C): -2.928 0.212 ----- -6.232 12.349 0.487 RESID 30 (Q): 2.251 -0.014 ----- 0.739 0.476 0.033 RESID 31 (N): 0.027 0.217 ----- 2.781 -0.036 0.565 RESID 32 (Y): 0.412 -0.379 ----- 1.038 0.056 1.065 RESID 33 (R): -2.343 -0.239 ----- 0.837 0.677 0.128 RESID 34 (Q): -1.981 0.008 ----- -0.090 0.690 0.215 RESID 35 (F): -3.778 0.551 ----- -1.613 1.097 0.071 RESID 36 (C): -2.241 0.276 ----- -1.302 17.000 -0.253 DATA CS_STAT_INFO N RMS: 2.167 ppm Count: 35 Average Difference: 0.266 +/- 2.183 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 42 Average Difference: -0.123 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.632 ppm Count: 35 Average Difference: -0.153 +/- 1.649 ppm DATA CS_STAT_INFO CB RMS: 6.007 ppm Count: 28 Average Difference: -2.877 +/- 5.370 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 35 Average Difference: -0.179 +/- 0.469 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.139 121.139 117.519 3.620 RESID 2 (L): HA 4.416 4.416 3.907 0.509 RESID 2 (L): CA 55.001 55.001 54.960 0.041 RESID 2 (L): CB 43.955 43.955 40.836 3.119 RESID 2 (L): H 8.344 8.344 8.364 -0.020 RESID 3 (G): N 108.320 108.320 105.488 2.832 RESID 3 (G): CA 44.497 44.497 43.538 0.959 RESID 3 (G): H 8.344 8.344 7.715 0.629 RESID 4 (K): N 119.456 119.456 121.851 -2.395 RESID 4 (K): HA 3.988 3.988 4.120 -0.132 RESID 4 (K): CA 54.781 54.781 57.562 -2.781 RESID 4 (K): CB 41.125 41.125 32.039 9.086 RESID 4 (K): H 8.494 8.494 8.306 0.188 RESID 5 (A): N 121.755 121.755 126.585 -4.830 RESID 5 (A): HA 4.264 4.264 3.987 0.277 RESID 5 (A): CA 55.360 55.360 54.068 1.292 RESID 5 (A): CB 18.172 18.172 17.212 0.960 RESID 5 (A): H 8.748 8.748 8.931 -0.183 RESID 6 (Q): N 119.671 119.671 118.475 1.196 RESID 6 (Q): HA 4.217 4.217 4.107 0.110 RESID 6 (Q): CA 59.309 59.309 58.630 0.679 RESID 6 (Q): CB 28.519 28.519 28.784 -0.265 RESID 6 (Q): H 8.148 8.148 7.818 0.330 RESID 7 (C): N 119.391 119.391 118.815 0.576 RESID 7 (C): HA 4.636 4.636 4.237 0.399 RESID 7 (C): CA 60.891 60.891 62.803 -1.912 RESID 7 (C): CB 40.744 40.744 26.223 14.521 RESID 7 (C): H 8.623 8.623 8.134 0.489 RESID 8 (A): N 124.035 124.035 121.591 2.444 RESID 8 (A): HA 4.404 4.404 4.244 0.160 RESID 8 (A): CA 55.588 55.588 55.347 0.241 RESID 8 (A): CB 17.749 17.749 18.276 -0.527 RESID 8 (A): H 8.498 8.498 8.479 0.019 RESID 9 (A): N 120.921 120.921 121.241 -0.320 RESID 9 (A): HA 4.277 4.277 4.114 0.163 RESID 9 (A): CA 55.352 55.352 54.807 0.545 RESID 9 (A): CB 18.019 18.019 18.250 -0.231 RESID 9 (A): H 7.724 7.724 8.240 -0.516 RESID 10 (L): N 119.961 119.961 120.519 -0.558 RESID 10 (L): HA 4.244 4.244 4.142 0.102 RESID 10 (L): CA 57.752 57.752 57.993 -0.241 RESID 10 (L): CB 43.619 43.619 41.843 1.776 RESID 10 (L): H 8.184 8.184 7.831 0.353 RESID 11 (W): N 120.212 120.212 118.919 1.293 RESID 11 (W): HA 3.701 3.701 4.415 -0.714 RESID 11 (W): CA 60.555 60.555 59.412 1.143 RESID 11 (W): CB 28.132 28.132 29.330 -1.198 RESID 11 (W): H 8.788 8.788 7.743 1.045 RESID 12 (L): N 117.556 117.556 120.261 -2.705 RESID 12 (L): HA 3.803 3.803 3.062 0.741 RESID 12 (L): CA 58.041 58.041 56.986 1.055 RESID 12 (L): CB 41.819 41.819 41.214 0.605 RESID 12 (L): H 7.733 7.733 8.078 -0.345 RESID 13 (Q): N 118.567 118.567 119.073 -0.506 RESID 13 (Q): HA 3.947 3.947 3.857 0.090 RESID 13 (Q): CA 58.688 58.688 59.260 -0.572 RESID 13 (Q): CB 29.016 29.016 28.318 0.698 RESID 13 (Q): H 7.738 7.738 8.820 -1.082 RESID 14 (C): N 118.351 118.351 116.406 1.945 RESID 14 (C): HA 4.335 4.335 4.160 0.175 RESID 14 (C): CA 57.758 57.758 60.346 -2.587 RESID 14 (C): CB 38.714 38.714 25.548 13.166 RESID 14 (C): H 8.213 8.213 7.515 0.698 RESID 15 (A): N 121.693 121.693 121.884 -0.191 RESID 15 (A): HA 3.766 3.766 3.980 -0.214 RESID 15 (A): CA 54.049 54.049 54.306 -0.257 RESID 15 (A): CB 17.783 17.783 18.700 -0.917 RESID 15 (A): H 8.173 8.173 7.625 0.548 RESID 16 (S): N 111.866 111.866 112.241 -0.375 RESID 16 (S): HA 4.337 4.337 4.559 -0.222 RESID 16 (S): CA 59.453 59.453 58.644 0.809 RESID 16 (S): CB 63.733 63.733 64.977 -1.244 RESID 16 (S): H 7.607 7.607 7.996 -0.389 RESID 17 (G): N 109.738 109.738 109.652 0.086 RESID 17 (G): CA 45.606 45.606 45.047 0.559 RESID 17 (G): H 7.841 7.841 8.430 -0.589 RESID 18 (G): N 108.279 108.279 108.101 0.178 RESID 18 (G): CA 45.800 45.800 44.280 1.520 RESID 18 (G): H 8.158 8.158 7.659 0.499 RESID 19 (T): N 113.347 113.347 112.099 1.248 RESID 19 (T): HA 4.359 4.359 4.453 -0.094 RESID 19 (T): CA 62.334 62.334 60.150 2.184 RESID 19 (T): CB 69.872 69.872 70.602 -0.730 RESID 19 (T): H 8.064 8.064 7.283 0.781 RESID 20 (I): N 122.333 122.333 120.515 1.818 RESID 20 (I): HA 4.145 4.145 3.995 0.150 RESID 20 (I): CA 61.909 61.909 62.941 -1.032 RESID 20 (I): CB 38.328 38.328 37.434 0.894 RESID 20 (I): H 8.061 8.061 8.677 -0.616 RESID 21 (G): N 112.495 112.495 108.398 4.097 RESID 21 (G): CA 45.302 45.302 45.053 0.249 RESID 21 (G): H 8.423 8.423 7.840 0.583 RESID 22 (C): N 120.376 120.376 118.786 1.590 RESID 22 (C): HA 4.673 4.673 4.147 0.526 RESID 22 (C): CA 61.077 61.077 59.293 1.784 RESID 22 (C): CB 33.832 33.832 25.105 8.727 RESID 22 (C): H 8.284 8.284 7.574 0.710 RESID 23 (G): N 112.782 112.782 114.542 -1.760 RESID 23 (G): CA 45.985 45.985 44.967 1.018 RESID 23 (G): H 8.656 8.656 8.337 0.319 RESID 24 (G): N 108.819 108.819 111.707 -2.888 RESID 24 (G): CA 45.478 45.478 45.036 0.442 RESID 24 (G): H 8.371 8.371 8.385 -0.014 RESID 25 (G): N 109.405 109.405 106.866 2.539 RESID 25 (G): CA 46.140 46.140 45.858 0.282 RESID 25 (G): H 8.397 8.397 8.777 -0.380 RESID 26 (A): N 123.138 123.138 122.818 0.320 RESID 26 (A): HA 4.161 4.161 4.071 0.090 RESID 26 (A): CA 54.815 54.815 54.309 0.506 RESID 26 (A): CB 18.820 18.820 18.489 0.331 RESID 26 (A): H 8.064 8.064 7.597 0.467 RESID 27 (V): N 119.932 119.932 118.871 1.061 RESID 27 (V): HA 3.775 3.775 3.880 -0.105 RESID 27 (V): CA 65.836 65.836 63.939 1.897 RESID 27 (V): CB 31.908 31.908 31.173 0.735 RESID 27 (V): H 8.102 8.102 7.672 0.430 RESID 28 (A): N 122.939 122.939 122.025 0.914 RESID 28 (A): HA 4.249 4.249 4.090 0.159 RESID 28 (A): CA 55.751 55.751 55.084 0.667 RESID 28 (A): CB 18.360 18.360 17.952 0.408 RESID 28 (A): H 8.032 8.032 8.157 -0.125 RESID 29 (C): N 114.339 114.339 117.162 -2.823 RESID 29 (C): HA 4.452 4.452 4.247 0.205 RESID 29 (C): CA 56.997 56.997 63.052 -6.055 RESID 29 (C): CB 38.880 38.880 26.448 12.432 RESID 29 (C): H 8.278 8.278 7.798 0.480 RESID 30 (Q): N 121.500 121.500 120.285 1.215 RESID 30 (Q): HA 4.086 4.086 4.118 -0.032 RESID 30 (Q): CA 59.203 59.203 58.561 0.642 RESID 30 (Q): CB 28.233 28.233 27.656 0.577 RESID 30 (Q): H 8.118 8.118 8.190 -0.072 RESID 31 (N): N 119.134 119.134 119.082 0.052 RESID 31 (N): HA 4.532 4.532 4.348 0.184 RESID 31 (N): CA 59.417 59.417 56.603 2.814 RESID 31 (N): CB 38.533 38.533 38.592 -0.059 RESID 31 (N): H 8.724 8.724 8.069 0.655 RESID 32 (Y): N 122.198 122.198 121.769 0.429 RESID 32 (Y): HA 3.895 3.895 4.288 -0.393 RESID 32 (Y): CA 62.984 62.984 62.169 0.815 RESID 32 (Y): CB 38.643 38.643 38.513 0.130 RESID 32 (Y): H 8.869 8.869 7.843 1.026 RESID 33 (R): N 117.088 117.088 119.067 -1.979 RESID 33 (R): HA 3.904 3.904 4.172 -0.268 RESID 33 (R): CA 59.299 59.299 58.944 0.355 RESID 33 (R): CB 30.135 30.135 29.820 0.315 RESID 33 (R): H 8.068 8.068 8.004 0.064 RESID 34 (Q): N 115.563 115.563 117.948 -2.385 RESID 34 (Q): HA 3.947 3.947 3.927 0.020 RESID 34 (Q): CA 58.242 58.242 58.359 -0.117 RESID 34 (Q): CB 29.327 29.327 28.649 0.678 RESID 34 (Q): H 7.705 7.705 7.562 0.143 RESID 35 (F): N 113.257 113.257 117.174 -3.917 RESID 35 (F): HA 4.986 4.986 4.447 0.539 RESID 35 (F): CA 58.275 58.275 59.868 -1.593 RESID 35 (F): CB 41.424 41.424 40.396 1.028 RESID 35 (F): H 7.993 7.993 7.871 0.122 RESID 36 (C): N 117.360 117.360 119.512 -2.152 RESID 36 (C): HA 4.857 4.857 4.588 0.269 RESID 36 (C): CA 55.826 55.826 57.115 -1.289 RESID 36 (C): CB 43.065 43.065 26.099 16.966 RESID 36 (C): H 8.095 8.095 8.344 -0.249 N HA C CA CB H RESID 3 (G): 2.832 ----- ----- 0.959 ----- 0.629 RESID 4 (K): -2.395 -0.132 ----- -2.781 9.086 0.188 RESID 5 (A): -4.830 0.277 ----- 1.292 0.960 -0.183 RESID 6 (Q): 1.196 0.110 ----- 0.679 -0.265 0.330 RESID 7 (C): 0.576 0.399 ----- -1.912 14.521 0.489 RESID 8 (A): 2.444 0.160 ----- 0.241 -0.527 0.019 RESID 9 (A): -0.320 0.163 ----- 0.545 -0.231 -0.516 RESID 10 (L): -0.558 0.102 ----- -0.241 1.776 0.353 RESID 11 (W): 1.293 -0.714 ----- 1.143 -1.198 1.045 RESID 12 (L): -2.705 0.741 ----- 1.055 0.605 -0.345 RESID 13 (Q): -0.506 0.090 ----- -0.572 0.698 -1.082 RESID 14 (C): 1.945 0.175 ----- -2.587 13.166 0.698 RESID 15 (A): -0.191 -0.214 ----- -0.257 -0.917 0.548 RESID 16 (S): -0.375 -0.222 ----- 0.809 -1.244 -0.389 RESID 17 (G): 0.086 ----- ----- 0.559 ----- -0.589 RESID 18 (G): 0.178 ----- ----- 1.520 ----- 0.499 RESID 19 (T): 1.248 -0.094 ----- 2.184 -0.730 0.781 RESID 20 (I): 1.818 0.150 ----- -1.032 0.894 -0.616 RESID 21 (G): 4.097 ----- ----- 0.249 ----- 0.583 RESID 22 (C): 1.590 0.526 ----- 1.784 8.727 0.710 RESID 23 (G): -1.760 ----- ----- 1.018 ----- 0.319 RESID 24 (G): -2.888 ----- ----- 0.442 ----- -0.014 RESID 25 (G): 2.539 ----- ----- 0.282 ----- -0.380 RESID 26 (A): 0.320 0.090 ----- 0.506 0.331 0.467 RESID 27 (V): 1.061 -0.105 ----- 1.897 0.735 0.430 RESID 28 (A): 0.914 0.159 ----- 0.667 0.408 -0.125 RESID 29 (C): -2.823 0.205 ----- -6.055 12.432 0.480 RESID 30 (Q): 1.215 -0.032 ----- 0.642 0.577 -0.072 RESID 31 (N): 0.052 0.184 ----- 2.814 -0.059 0.655 RESID 32 (Y): 0.429 -0.393 ----- 0.815 0.130 1.026 RESID 33 (R): -1.979 -0.268 ----- 0.355 0.315 0.064 RESID 34 (Q): -2.385 0.020 ----- -0.117 0.678 0.143 RESID 35 (F): -3.917 0.539 ----- -1.593 1.028 0.122 RESID 36 (C): -2.152 0.269 ----- -1.289 16.966 -0.249 DATA CS_STAT_INFO N RMS: 2.104 ppm Count: 35 Average Difference: 0.009 +/- 2.135 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 42 Average Difference: -0.128 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.624 ppm Count: 35 Average Difference: -0.116 +/- 1.644 ppm DATA CS_STAT_INFO CB RMS: 6.001 ppm Count: 28 Average Difference: -2.928 +/- 5.334 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 35 Average Difference: -0.171 +/- 0.497 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.139 121.139 119.823 1.316 RESID 2 (L): HA 4.416 4.416 4.032 0.384 RESID 2 (L): CA 55.001 55.001 55.218 -0.217 RESID 2 (L): CB 43.955 43.955 41.440 2.515 RESID 2 (L): H 8.344 8.344 7.958 0.386 RESID 3 (G): N 108.320 108.320 110.853 -2.533 RESID 3 (G): CA 44.497 44.497 44.463 0.034 RESID 3 (G): H 8.344 8.344 7.916 0.428 RESID 4 (K): N 119.456 119.456 118.731 0.725 RESID 4 (K): HA 3.988 3.988 4.242 -0.254 RESID 4 (K): CA 54.781 54.781 57.692 -2.911 RESID 4 (K): CB 41.125 41.125 32.382 8.743 RESID 4 (K): H 8.494 8.494 8.494 0.000 RESID 5 (A): N 121.755 121.755 126.631 -4.876 RESID 5 (A): HA 4.264 4.264 3.969 0.295 RESID 5 (A): CA 55.360 55.360 54.077 1.283 RESID 5 (A): CB 18.172 18.172 17.223 0.949 RESID 5 (A): H 8.748 8.748 8.923 -0.175 RESID 6 (Q): N 119.671 119.671 118.360 1.311 RESID 6 (Q): HA 4.217 4.217 4.097 0.120 RESID 6 (Q): CA 59.309 59.309 58.662 0.647 RESID 6 (Q): CB 28.519 28.519 28.787 -0.268 RESID 6 (Q): H 8.148 8.148 7.833 0.315 RESID 7 (C): N 119.391 119.391 118.648 0.743 RESID 7 (C): HA 4.636 4.636 4.242 0.394 RESID 7 (C): CA 60.891 60.891 63.360 -2.469 RESID 7 (C): CB 40.744 40.744 26.267 14.477 RESID 7 (C): H 8.623 8.623 8.247 0.376 RESID 8 (A): N 124.035 124.035 121.463 2.572 RESID 8 (A): HA 4.404 4.404 4.215 0.189 RESID 8 (A): CA 55.588 55.588 55.353 0.235 RESID 8 (A): CB 17.749 17.749 18.222 -0.473 RESID 8 (A): H 8.498 8.498 8.473 0.025 RESID 9 (A): N 120.921 120.921 121.137 -0.216 RESID 9 (A): HA 4.277 4.277 4.104 0.173 RESID 9 (A): CA 55.352 55.352 54.775 0.577 RESID 9 (A): CB 18.019 18.019 18.245 -0.226 RESID 9 (A): H 7.724 7.724 8.285 -0.561 RESID 10 (L): N 119.961 119.961 121.237 -1.276 RESID 10 (L): HA 4.244 4.244 4.149 0.095 RESID 10 (L): CA 57.752 57.752 58.233 -0.482 RESID 10 (L): CB 43.619 43.619 41.786 1.833 RESID 10 (L): H 8.184 8.184 7.844 0.340 RESID 11 (W): N 120.212 120.212 119.089 1.123 RESID 11 (W): HA 3.701 3.701 4.421 -0.720 RESID 11 (W): CA 60.555 60.555 59.080 1.475 RESID 11 (W): CB 28.132 28.132 29.553 -1.421 RESID 11 (W): H 8.788 8.788 7.839 0.949 RESID 12 (L): N 117.556 117.556 119.840 -2.284 RESID 12 (L): HA 3.803 3.803 3.415 0.388 RESID 12 (L): CA 58.041 58.041 57.029 1.012 RESID 12 (L): CB 41.819 41.819 41.480 0.339 RESID 12 (L): H 7.733 7.733 8.106 -0.373 RESID 13 (Q): N 118.567 118.567 118.616 -0.049 RESID 13 (Q): HA 3.947 3.947 3.976 -0.029 RESID 13 (Q): CA 58.688 58.688 58.761 -0.073 RESID 13 (Q): CB 29.016 29.016 28.199 0.817 RESID 13 (Q): H 7.738 7.738 8.711 -0.973 RESID 14 (C): N 118.351 118.351 117.181 1.170 RESID 14 (C): HA 4.335 4.335 4.373 -0.038 RESID 14 (C): CA 57.758 57.758 59.114 -1.356 RESID 14 (C): CB 38.714 38.714 25.277 13.437 RESID 14 (C): H 8.213 8.213 7.561 0.652 RESID 15 (A): N 121.693 121.693 123.336 -1.643 RESID 15 (A): HA 3.766 3.766 3.836 -0.070 RESID 15 (A): CA 54.049 54.049 54.287 -0.238 RESID 15 (A): CB 17.783 17.783 18.526 -0.743 RESID 15 (A): H 8.173 8.173 7.622 0.551 RESID 16 (S): N 111.866 111.866 112.758 -0.892 RESID 16 (S): HA 4.337 4.337 4.492 -0.155 RESID 16 (S): CA 59.453 59.453 58.679 0.774 RESID 16 (S): CB 63.733 63.733 64.592 -0.859 RESID 16 (S): H 7.607 7.607 7.763 -0.156 RESID 17 (G): N 109.738 109.738 109.915 -0.177 RESID 17 (G): CA 45.606 45.606 45.002 0.604 RESID 17 (G): H 7.841 7.841 7.646 0.195 RESID 18 (G): N 108.279 108.279 107.903 0.376 RESID 18 (G): CA 45.800 45.800 44.338 1.462 RESID 18 (G): H 8.158 8.158 7.812 0.346 RESID 19 (T): N 113.347 113.347 115.580 -2.233 RESID 19 (T): HA 4.359 4.359 4.600 -0.241 RESID 19 (T): CA 62.334 62.334 60.351 1.983 RESID 19 (T): CB 69.872 69.872 71.310 -1.438 RESID 19 (T): H 8.064 8.064 7.941 0.123 RESID 20 (I): N 122.333 122.333 123.550 -1.217 RESID 20 (I): HA 4.145 4.145 4.026 0.119 RESID 20 (I): CA 61.909 61.909 63.114 -1.205 RESID 20 (I): CB 38.328 38.328 38.281 0.047 RESID 20 (I): H 8.061 8.061 8.642 -0.581 RESID 21 (G): N 112.495 112.495 107.080 5.415 RESID 21 (G): CA 45.302 45.302 44.930 0.372 RESID 21 (G): H 8.423 8.423 8.033 0.390 RESID 22 (C): N 120.376 120.376 118.130 2.246 RESID 22 (C): HA 4.673 4.673 4.196 0.477 RESID 22 (C): CA 61.077 61.077 59.170 1.907 RESID 22 (C): CB 33.832 33.832 25.755 8.078 RESID 22 (C): H 8.284 8.284 7.511 0.773 RESID 23 (G): N 112.782 112.782 116.532 -3.750 RESID 23 (G): CA 45.985 45.985 44.863 1.122 RESID 23 (G): H 8.656 8.656 8.348 0.308 RESID 24 (G): N 108.819 108.819 111.824 -3.005 RESID 24 (G): CA 45.478 45.478 44.954 0.524 RESID 24 (G): H 8.371 8.371 8.389 -0.018 RESID 25 (G): N 109.405 109.405 108.485 0.920 RESID 25 (G): CA 46.140 46.140 45.708 0.432 RESID 25 (G): H 8.397 8.397 8.870 -0.473 RESID 26 (A): N 123.138 123.138 124.106 -0.968 RESID 26 (A): HA 4.161 4.161 4.164 -0.003 RESID 26 (A): CA 54.815 54.815 54.575 0.240 RESID 26 (A): CB 18.820 18.820 18.514 0.306 RESID 26 (A): H 8.064 8.064 7.952 0.112 RESID 27 (V): N 119.932 119.932 118.685 1.247 RESID 27 (V): HA 3.775 3.775 3.836 -0.061 RESID 27 (V): CA 65.836 65.836 63.990 1.846 RESID 27 (V): CB 31.908 31.908 31.680 0.228 RESID 27 (V): H 8.102 8.102 7.701 0.401 RESID 28 (A): N 122.939 122.939 121.963 0.976 RESID 28 (A): HA 4.249 4.249 4.103 0.146 RESID 28 (A): CA 55.751 55.751 55.056 0.695 RESID 28 (A): CB 18.360 18.360 17.950 0.410 RESID 28 (A): H 8.032 8.032 8.028 0.004 RESID 29 (C): N 114.339 114.339 117.291 -2.952 RESID 29 (C): HA 4.452 4.452 4.390 0.062 RESID 29 (C): CA 56.997 56.997 63.359 -6.362 RESID 29 (C): CB 38.880 38.880 26.573 12.307 RESID 29 (C): H 8.278 8.278 7.855 0.423 RESID 30 (Q): N 121.500 121.500 119.066 2.434 RESID 30 (Q): HA 4.086 4.086 4.047 0.039 RESID 30 (Q): CA 59.203 59.203 58.432 0.770 RESID 30 (Q): CB 28.233 28.233 27.696 0.537 RESID 30 (Q): H 8.118 8.118 8.078 0.040 RESID 31 (N): N 119.134 119.134 119.049 0.085 RESID 31 (N): HA 4.532 4.532 4.347 0.185 RESID 31 (N): CA 59.417 59.417 56.621 2.796 RESID 31 (N): CB 38.533 38.533 38.616 -0.083 RESID 31 (N): H 8.724 8.724 8.083 0.641 RESID 32 (Y): N 122.198 122.198 121.526 0.672 RESID 32 (Y): HA 3.895 3.895 4.291 -0.396 RESID 32 (Y): CA 62.984 62.984 62.112 0.872 RESID 32 (Y): CB 38.643 38.643 38.409 0.234 RESID 32 (Y): H 8.869 8.869 7.800 1.069 RESID 33 (R): N 117.088 117.088 118.950 -1.862 RESID 33 (R): HA 3.904 3.904 4.133 -0.229 RESID 33 (R): CA 59.299 59.299 58.870 0.430 RESID 33 (R): CB 30.135 30.135 29.816 0.319 RESID 33 (R): H 8.068 8.068 7.924 0.144 RESID 34 (Q): N 115.563 115.563 118.129 -2.566 RESID 34 (Q): HA 3.947 3.947 3.896 0.051 RESID 34 (Q): CA 58.242 58.242 58.550 -0.308 RESID 34 (Q): CB 29.327 29.327 28.613 0.714 RESID 34 (Q): H 7.705 7.705 7.534 0.171 RESID 35 (F): N 113.257 113.257 116.888 -3.631 RESID 35 (F): HA 4.986 4.986 4.480 0.506 RESID 35 (F): CA 58.275 58.275 59.745 -1.470 RESID 35 (F): CB 41.424 41.424 40.224 1.200 RESID 35 (F): H 7.993 7.993 7.927 0.066 RESID 36 (C): N 117.360 117.360 119.461 -2.101 RESID 36 (C): HA 4.857 4.857 4.504 0.353 RESID 36 (C): CA 55.826 55.826 57.777 -1.951 RESID 36 (C): CB 43.065 43.065 26.180 16.885 RESID 36 (C): H 8.095 8.095 8.293 -0.198 N HA C CA CB H RESID 3 (G): -2.533 ----- ----- 0.034 ----- 0.428 RESID 4 (K): 0.725 -0.254 ----- -2.911 8.743 0.000 RESID 5 (A): -4.876 0.295 ----- 1.283 0.949 -0.175 RESID 6 (Q): 1.311 0.120 ----- 0.647 -0.268 0.315 RESID 7 (C): 0.743 0.394 ----- -2.469 14.477 0.376 RESID 8 (A): 2.572 0.189 ----- 0.235 -0.473 0.025 RESID 9 (A): -0.216 0.173 ----- 0.577 -0.226 -0.561 RESID 10 (L): -1.276 0.095 ----- -0.482 1.833 0.340 RESID 11 (W): 1.123 -0.720 ----- 1.475 -1.421 0.949 RESID 12 (L): -2.284 0.388 ----- 1.012 0.339 -0.373 RESID 13 (Q): -0.049 -0.029 ----- -0.073 0.817 -0.973 RESID 14 (C): 1.170 -0.038 ----- -1.356 13.437 0.652 RESID 15 (A): -1.643 -0.070 ----- -0.238 -0.743 0.551 RESID 16 (S): -0.892 -0.155 ----- 0.774 -0.859 -0.156 RESID 17 (G): -0.177 ----- ----- 0.604 ----- 0.195 RESID 18 (G): 0.376 ----- ----- 1.462 ----- 0.346 RESID 19 (T): -2.233 -0.241 ----- 1.983 -1.438 0.123 RESID 20 (I): -1.217 0.119 ----- -1.205 0.047 -0.581 RESID 21 (G): 5.415 ----- ----- 0.372 ----- 0.390 RESID 22 (C): 2.246 0.477 ----- 1.907 8.078 0.773 RESID 23 (G): -3.750 ----- ----- 1.122 ----- 0.308 RESID 24 (G): -3.005 ----- ----- 0.524 ----- -0.018 RESID 25 (G): 0.920 ----- ----- 0.432 ----- -0.473 RESID 26 (A): -0.968 -0.003 ----- 0.240 0.306 0.112 RESID 27 (V): 1.247 -0.061 ----- 1.846 0.228 0.401 RESID 28 (A): 0.976 0.146 ----- 0.695 0.410 0.004 RESID 29 (C): -2.952 0.062 ----- -6.362 12.307 0.423 RESID 30 (Q): 2.434 0.039 ----- 0.770 0.537 0.040 RESID 31 (N): 0.085 0.185 ----- 2.796 -0.083 0.641 RESID 32 (Y): 0.672 -0.396 ----- 0.872 0.234 1.069 RESID 33 (R): -1.862 -0.229 ----- 0.430 0.319 0.144 RESID 34 (Q): -2.566 0.051 ----- -0.308 0.714 0.171 RESID 35 (F): -3.631 0.506 ----- -1.470 1.200 0.066 RESID 36 (C): -2.101 0.353 ----- -1.951 16.885 -0.198 DATA CS_STAT_INFO N RMS: 2.174 ppm Count: 35 Average Difference: 0.426 +/- 2.164 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 42 Average Difference: -0.095 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.658 ppm Count: 35 Average Difference: -0.087 +/- 1.680 ppm DATA CS_STAT_INFO CB RMS: 5.941 ppm Count: 28 Average Difference: -2.817 +/- 5.327 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 35 Average Difference: -0.163 +/- 0.435 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.139 121.139 117.859 3.280 RESID 2 (L): HA 4.416 4.416 3.899 0.517 RESID 2 (L): CA 55.001 55.001 55.292 -0.291 RESID 2 (L): CB 43.955 43.955 40.523 3.432 RESID 2 (L): H 8.344 8.344 7.986 0.358 RESID 3 (G): N 108.320 108.320 105.395 2.925 RESID 3 (G): CA 44.497 44.497 43.450 1.047 RESID 3 (G): H 8.344 8.344 7.686 0.658 RESID 4 (K): N 119.456 119.456 121.688 -2.232 RESID 4 (K): HA 3.988 3.988 4.127 -0.139 RESID 4 (K): CA 54.781 54.781 57.587 -2.806 RESID 4 (K): CB 41.125 41.125 32.024 9.101 RESID 4 (K): H 8.494 8.494 8.310 0.184 RESID 5 (A): N 121.755 121.755 126.566 -4.811 RESID 5 (A): HA 4.264 4.264 3.978 0.286 RESID 5 (A): CA 55.360 55.360 54.096 1.264 RESID 5 (A): CB 18.172 18.172 17.228 0.944 RESID 5 (A): H 8.748 8.748 8.930 -0.182 RESID 6 (Q): N 119.671 119.671 118.411 1.260 RESID 6 (Q): HA 4.217 4.217 4.100 0.117 RESID 6 (Q): CA 59.309 59.309 58.634 0.675 RESID 6 (Q): CB 28.519 28.519 28.775 -0.256 RESID 6 (Q): H 8.148 8.148 7.807 0.341 RESID 7 (C): N 119.391 119.391 118.731 0.660 RESID 7 (C): HA 4.636 4.636 4.244 0.392 RESID 7 (C): CA 60.891 60.891 62.771 -1.880 RESID 7 (C): CB 40.744 40.744 26.234 14.510 RESID 7 (C): H 8.623 8.623 8.139 0.484 RESID 8 (A): N 124.035 124.035 121.591 2.444 RESID 8 (A): HA 4.404 4.404 4.258 0.146 RESID 8 (A): CA 55.588 55.588 55.325 0.263 RESID 8 (A): CB 17.749 17.749 18.272 -0.523 RESID 8 (A): H 8.498 8.498 8.474 0.024 RESID 9 (A): N 120.921 120.921 121.143 -0.222 RESID 9 (A): HA 4.277 4.277 4.110 0.167 RESID 9 (A): CA 55.352 55.352 54.779 0.573 RESID 9 (A): CB 18.019 18.019 18.231 -0.212 RESID 9 (A): H 7.724 7.724 8.298 -0.574 RESID 10 (L): N 119.961 119.961 120.555 -0.594 RESID 10 (L): HA 4.244 4.244 4.146 0.098 RESID 10 (L): CA 57.752 57.752 57.999 -0.247 RESID 10 (L): CB 43.619 43.619 41.877 1.742 RESID 10 (L): H 8.184 8.184 7.740 0.444 RESID 11 (W): N 120.212 120.212 119.187 1.025 RESID 11 (W): HA 3.701 3.701 4.417 -0.716 RESID 11 (W): CA 60.555 60.555 59.604 0.951 RESID 11 (W): CB 28.132 28.132 29.288 -1.156 RESID 11 (W): H 8.788 8.788 7.794 0.994 RESID 12 (L): N 117.556 117.556 119.975 -2.419 RESID 12 (L): HA 3.803 3.803 2.972 0.831 RESID 12 (L): CA 58.041 58.041 57.261 0.780 RESID 12 (L): CB 41.819 41.819 41.826 -0.007 RESID 12 (L): H 7.733 7.733 8.193 -0.460 RESID 13 (Q): N 118.567 118.567 118.313 0.254 RESID 13 (Q): HA 3.947 3.947 3.936 0.011 RESID 13 (Q): CA 58.688 58.688 58.694 -0.006 RESID 13 (Q): CB 29.016 29.016 28.023 0.993 RESID 13 (Q): H 7.738 7.738 8.657 -0.919 RESID 14 (C): N 118.351 118.351 117.413 0.938 RESID 14 (C): HA 4.335 4.335 4.309 0.026 RESID 14 (C): CA 57.758 57.758 60.117 -2.359 RESID 14 (C): CB 38.714 38.714 25.187 13.527 RESID 14 (C): H 8.213 8.213 7.557 0.656 RESID 15 (A): N 121.693 121.693 122.642 -0.949 RESID 15 (A): HA 3.766 3.766 3.871 -0.105 RESID 15 (A): CA 54.049 54.049 54.382 -0.333 RESID 15 (A): CB 17.783 17.783 18.264 -0.481 RESID 15 (A): H 8.173 8.173 7.656 0.517 RESID 16 (S): N 111.866 111.866 113.269 -1.403 RESID 16 (S): HA 4.337 4.337 4.418 -0.081 RESID 16 (S): CA 59.453 59.453 58.963 0.490 RESID 16 (S): CB 63.733 63.733 64.458 -0.725 RESID 16 (S): H 7.607 7.607 7.847 -0.240 RESID 17 (G): N 109.738 109.738 109.832 -0.094 RESID 17 (G): CA 45.606 45.606 44.891 0.715 RESID 17 (G): H 7.841 7.841 7.773 0.068 RESID 18 (G): N 108.279 108.279 106.607 1.672 RESID 18 (G): CA 45.800 45.800 45.159 0.641 RESID 18 (G): H 8.158 8.158 7.566 0.592 RESID 19 (T): N 113.347 113.347 109.345 4.002 RESID 19 (T): HA 4.359 4.359 4.642 -0.283 RESID 19 (T): CA 62.334 62.334 60.622 1.712 RESID 19 (T): CB 69.872 69.872 70.893 -1.021 RESID 19 (T): H 8.064 8.064 8.059 0.005 RESID 20 (I): N 122.333 122.333 116.189 6.144 RESID 20 (I): HA 4.145 4.145 4.578 -0.433 RESID 20 (I): CA 61.909 61.909 60.045 1.864 RESID 20 (I): CB 38.328 38.328 38.112 0.216 RESID 20 (I): H 8.061 8.061 8.078 -0.017 RESID 21 (G): N 112.495 112.495 109.105 3.390 RESID 21 (G): CA 45.302 45.302 44.508 0.794 RESID 21 (G): H 8.423 8.423 7.703 0.720 RESID 22 (C): N 120.376 120.376 120.677 -0.301 RESID 22 (C): HA 4.673 4.673 4.089 0.584 RESID 22 (C): CA 61.077 61.077 59.552 1.525 RESID 22 (C): CB 33.832 33.832 25.099 8.733 RESID 22 (C): H 8.284 8.284 7.949 0.335 RESID 23 (G): N 112.782 112.782 114.283 -1.501 RESID 23 (G): CA 45.985 45.985 45.355 0.630 RESID 23 (G): H 8.656 8.656 8.679 -0.023 RESID 24 (G): N 108.819 108.819 111.507 -2.688 RESID 24 (G): CA 45.478 45.478 44.909 0.569 RESID 24 (G): H 8.371 8.371 8.081 0.290 RESID 25 (G): N 109.405 109.405 112.769 -3.364 RESID 25 (G): CA 46.140 46.140 46.671 -0.531 RESID 25 (G): H 8.397 8.397 8.350 0.047 RESID 26 (A): N 123.138 123.138 125.865 -2.727 RESID 26 (A): HA 4.161 4.161 4.176 -0.015 RESID 26 (A): CA 54.815 54.815 54.560 0.255 RESID 26 (A): CB 18.820 18.820 19.073 -0.253 RESID 26 (A): H 8.064 8.064 8.467 -0.403 RESID 27 (V): N 119.932 119.932 116.823 3.109 RESID 27 (V): HA 3.775 3.775 3.940 -0.165 RESID 27 (V): CA 65.836 65.836 63.995 1.841 RESID 27 (V): CB 31.908 31.908 30.815 1.093 RESID 27 (V): H 8.102 8.102 7.540 0.562 RESID 28 (A): N 122.939 122.939 122.863 0.076 RESID 28 (A): HA 4.249 4.249 4.113 0.136 RESID 28 (A): CA 55.751 55.751 55.322 0.429 RESID 28 (A): CB 18.360 18.360 17.867 0.492 RESID 28 (A): H 8.032 8.032 8.394 -0.362 RESID 29 (C): N 114.339 114.339 117.214 -2.875 RESID 29 (C): HA 4.452 4.452 4.240 0.212 RESID 29 (C): CA 56.997 56.997 63.370 -6.373 RESID 29 (C): CB 38.880 38.880 26.554 12.326 RESID 29 (C): H 8.278 8.278 7.843 0.435 RESID 30 (Q): N 121.500 121.500 118.842 2.658 RESID 30 (Q): HA 4.086 4.086 4.069 0.017 RESID 30 (Q): CA 59.203 59.203 58.455 0.748 RESID 30 (Q): CB 28.233 28.233 27.852 0.381 RESID 30 (Q): H 8.118 8.118 8.259 -0.141 RESID 31 (N): N 119.134 119.134 119.186 -0.052 RESID 31 (N): HA 4.532 4.532 4.330 0.202 RESID 31 (N): CA 59.417 59.417 56.607 2.810 RESID 31 (N): CB 38.533 38.533 38.571 -0.037 RESID 31 (N): H 8.724 8.724 8.861 -0.137 RESID 32 (Y): N 122.198 122.198 121.790 0.408 RESID 32 (Y): HA 3.895 3.895 4.282 -0.387 RESID 32 (Y): CA 62.984 62.984 62.153 0.831 RESID 32 (Y): CB 38.643 38.643 38.512 0.131 RESID 32 (Y): H 8.869 8.869 7.711 1.158 RESID 33 (R): N 117.088 117.088 119.063 -1.975 RESID 33 (R): HA 3.904 3.904 4.169 -0.265 RESID 33 (R): CA 59.299 59.299 58.791 0.508 RESID 33 (R): CB 30.135 30.135 29.838 0.297 RESID 33 (R): H 8.068 8.068 8.059 0.009 RESID 34 (Q): N 115.563 115.563 118.141 -2.578 RESID 34 (Q): HA 3.947 3.947 3.919 0.028 RESID 34 (Q): CA 58.242 58.242 58.347 -0.105 RESID 34 (Q): CB 29.327 29.327 28.650 0.677 RESID 34 (Q): H 7.705 7.705 7.498 0.207 RESID 35 (F): N 113.257 113.257 117.125 -3.868 RESID 35 (F): HA 4.986 4.986 4.445 0.541 RESID 35 (F): CA 58.275 58.275 59.820 -1.545 RESID 35 (F): CB 41.424 41.424 40.342 1.082 RESID 35 (F): H 7.993 7.993 7.853 0.140 RESID 36 (C): N 117.360 117.360 119.421 -2.061 RESID 36 (C): HA 4.857 4.857 4.542 0.315 RESID 36 (C): CA 55.826 55.826 57.752 -1.926 RESID 36 (C): CB 43.065 43.065 26.164 16.901 RESID 36 (C): H 8.095 8.095 8.284 -0.189 N HA C CA CB H RESID 3 (G): 2.925 ----- ----- 1.047 ----- 0.658 RESID 4 (K): -2.232 -0.139 ----- -2.806 9.101 0.184 RESID 5 (A): -4.811 0.286 ----- 1.264 0.944 -0.182 RESID 6 (Q): 1.260 0.117 ----- 0.675 -0.256 0.341 RESID 7 (C): 0.660 0.392 ----- -1.880 14.510 0.484 RESID 8 (A): 2.444 0.146 ----- 0.263 -0.523 0.024 RESID 9 (A): -0.222 0.167 ----- 0.573 -0.212 -0.574 RESID 10 (L): -0.594 0.098 ----- -0.247 1.742 0.444 RESID 11 (W): 1.025 -0.716 ----- 0.951 -1.156 0.994 RESID 12 (L): -2.419 0.831 ----- 0.780 -0.007 -0.460 RESID 13 (Q): 0.254 0.011 ----- -0.006 0.993 -0.919 RESID 14 (C): 0.938 0.026 ----- -2.359 13.527 0.656 RESID 15 (A): -0.949 -0.105 ----- -0.333 -0.481 0.517 RESID 16 (S): -1.403 -0.081 ----- 0.490 -0.725 -0.240 RESID 17 (G): -0.094 ----- ----- 0.715 ----- 0.068 RESID 18 (G): 1.672 ----- ----- 0.641 ----- 0.592 RESID 19 (T): 4.002 -0.283 ----- 1.712 -1.021 0.005 RESID 20 (I): 6.144 -0.433 ----- 1.864 0.216 -0.017 RESID 21 (G): 3.390 ----- ----- 0.794 ----- 0.720 RESID 22 (C): -0.301 0.584 ----- 1.525 8.733 0.335 RESID 23 (G): -1.501 ----- ----- 0.630 ----- -0.023 RESID 24 (G): -2.688 ----- ----- 0.569 ----- 0.290 RESID 25 (G): -3.364 ----- ----- -0.531 ----- 0.047 RESID 26 (A): -2.727 -0.015 ----- 0.255 -0.253 -0.403 RESID 27 (V): 3.109 -0.165 ----- 1.841 1.093 0.562 RESID 28 (A): 0.076 0.136 ----- 0.429 0.492 -0.362 RESID 29 (C): -2.875 0.212 ----- -6.373 12.326 0.435 RESID 30 (Q): 2.658 0.017 ----- 0.748 0.381 -0.141 RESID 31 (N): -0.052 0.202 ----- 2.810 -0.037 -0.137 RESID 32 (Y): 0.408 -0.387 ----- 0.831 0.131 1.158 RESID 33 (R): -1.975 -0.265 ----- 0.508 0.297 0.009 RESID 34 (Q): -2.578 0.028 ----- -0.105 0.677 0.207 RESID 35 (F): -3.868 0.541 ----- -1.545 1.082 0.140 RESID 36 (C): -2.061 0.315 ----- -1.926 16.901 -0.189 DATA CS_STAT_INFO N RMS: 2.495 ppm Count: 35 Average Difference: 0.071 +/- 2.530 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 42 Average Difference: -0.083 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.635 ppm Count: 35 Average Difference: -0.100 +/- 1.656 ppm DATA CS_STAT_INFO CB RMS: 6.017 ppm Count: 28 Average Difference: -2.925 +/- 5.355 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 35 Average Difference: -0.160 +/- 0.446 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.139 121.139 119.787 1.352 RESID 2 (L): HA 4.416 4.416 3.883 0.533 RESID 2 (L): CA 55.001 55.001 54.897 0.104 RESID 2 (L): CB 43.955 43.955 40.477 3.478 RESID 2 (L): H 8.344 8.344 8.130 0.214 RESID 3 (G): N 108.320 108.320 105.257 3.063 RESID 3 (G): CA 44.497 44.497 43.900 0.597 RESID 3 (G): H 8.344 8.344 7.794 0.550 RESID 4 (K): N 119.456 119.456 120.529 -1.073 RESID 4 (K): HA 3.988 3.988 4.149 -0.161 RESID 4 (K): CA 54.781 54.781 57.471 -2.690 RESID 4 (K): CB 41.125 41.125 32.128 8.997 RESID 4 (K): H 8.494 8.494 8.281 0.213 RESID 5 (A): N 121.755 121.755 126.613 -4.858 RESID 5 (A): HA 4.264 4.264 3.977 0.287 RESID 5 (A): CA 55.360 55.360 54.119 1.241 RESID 5 (A): CB 18.172 18.172 17.215 0.957 RESID 5 (A): H 8.748 8.748 8.939 -0.191 RESID 6 (Q): N 119.671 119.671 118.320 1.351 RESID 6 (Q): HA 4.217 4.217 4.107 0.110 RESID 6 (Q): CA 59.309 59.309 58.627 0.682 RESID 6 (Q): CB 28.519 28.519 28.767 -0.248 RESID 6 (Q): H 8.148 8.148 7.808 0.340 RESID 7 (C): N 119.391 119.391 118.842 0.549 RESID 7 (C): HA 4.636 4.636 4.246 0.390 RESID 7 (C): CA 60.891 60.891 62.868 -1.977 RESID 7 (C): CB 40.744 40.744 26.235 14.509 RESID 7 (C): H 8.623 8.623 8.225 0.398 RESID 8 (A): N 124.035 124.035 121.598 2.437 RESID 8 (A): HA 4.404 4.404 4.258 0.146 RESID 8 (A): CA 55.588 55.588 55.332 0.256 RESID 8 (A): CB 17.749 17.749 18.267 -0.518 RESID 8 (A): H 8.498 8.498 8.478 0.020 RESID 9 (A): N 120.921 120.921 121.328 -0.407 RESID 9 (A): HA 4.277 4.277 4.111 0.166 RESID 9 (A): CA 55.352 55.352 54.824 0.528 RESID 9 (A): CB 18.019 18.019 18.244 -0.225 RESID 9 (A): H 7.724 7.724 8.225 -0.501 RESID 10 (L): N 119.961 119.961 120.478 -0.517 RESID 10 (L): HA 4.244 4.244 4.151 0.093 RESID 10 (L): CA 57.752 57.752 58.002 -0.250 RESID 10 (L): CB 43.619 43.619 41.886 1.733 RESID 10 (L): H 8.184 8.184 7.807 0.377 RESID 11 (W): N 120.212 120.212 119.625 0.587 RESID 11 (W): HA 3.701 3.701 4.382 -0.681 RESID 11 (W): CA 60.555 60.555 59.581 0.974 RESID 11 (W): CB 28.132 28.132 29.298 -1.166 RESID 11 (W): H 8.788 8.788 7.749 1.039 RESID 12 (L): N 117.556 117.556 120.828 -3.272 RESID 12 (L): HA 3.803 3.803 3.028 0.775 RESID 12 (L): CA 58.041 58.041 57.850 0.191 RESID 12 (L): CB 41.819 41.819 41.877 -0.058 RESID 12 (L): H 7.733 7.733 8.325 -0.592 RESID 13 (Q): N 118.567 118.567 117.982 0.585 RESID 13 (Q): HA 3.947 3.947 3.963 -0.016 RESID 13 (Q): CA 58.688 58.688 58.557 0.131 RESID 13 (Q): CB 29.016 29.016 27.912 1.104 RESID 13 (Q): H 7.738 7.738 8.672 -0.934 RESID 14 (C): N 118.351 118.351 117.557 0.794 RESID 14 (C): HA 4.335 4.335 4.101 0.234 RESID 14 (C): CA 57.758 57.758 61.348 -3.590 RESID 14 (C): CB 38.714 38.714 25.820 12.893 RESID 14 (C): H 8.213 8.213 7.641 0.572 RESID 15 (A): N 121.693 121.693 121.157 0.536 RESID 15 (A): HA 3.766 3.766 4.000 -0.234 RESID 15 (A): CA 54.049 54.049 54.213 -0.164 RESID 15 (A): CB 17.783 17.783 18.452 -0.669 RESID 15 (A): H 8.173 8.173 7.445 0.728 RESID 16 (S): N 111.866 111.866 113.577 -1.711 RESID 16 (S): HA 4.337 4.337 4.245 0.092 RESID 16 (S): CA 59.453 59.453 59.489 -0.036 RESID 16 (S): CB 63.733 63.733 64.002 -0.269 RESID 16 (S): H 7.607 7.607 7.540 0.067 RESID 17 (G): N 109.738 109.738 107.811 1.927 RESID 17 (G): CA 45.606 45.606 44.642 0.964 RESID 17 (G): H 7.841 7.841 7.641 0.200 RESID 18 (G): N 108.279 108.279 106.786 1.493 RESID 18 (G): CA 45.800 45.800 45.935 -0.135 RESID 18 (G): H 8.158 8.158 7.550 0.608 RESID 19 (T): N 113.347 113.347 110.178 3.169 RESID 19 (T): HA 4.359 4.359 4.626 -0.267 RESID 19 (T): CA 62.334 62.334 60.182 2.152 RESID 19 (T): CB 69.872 69.872 71.990 -2.118 RESID 19 (T): H 8.064 8.064 7.887 0.177 RESID 20 (I): N 122.333 122.333 120.533 1.800 RESID 20 (I): HA 4.145 4.145 4.060 0.085 RESID 20 (I): CA 61.909 61.909 63.158 -1.249 RESID 20 (I): CB 38.328 38.328 37.657 0.671 RESID 20 (I): H 8.061 8.061 8.600 -0.539 RESID 21 (G): N 112.495 112.495 108.036 4.459 RESID 21 (G): CA 45.302 45.302 44.971 0.331 RESID 21 (G): H 8.423 8.423 7.970 0.453 RESID 22 (C): N 120.376 120.376 118.013 2.363 RESID 22 (C): HA 4.673 4.673 4.124 0.549 RESID 22 (C): CA 61.077 61.077 59.184 1.893 RESID 22 (C): CB 33.832 33.832 25.173 8.659 RESID 22 (C): H 8.284 8.284 7.587 0.697 RESID 23 (G): N 112.782 112.782 112.082 0.700 RESID 23 (G): CA 45.985 45.985 45.892 0.093 RESID 23 (G): H 8.656 8.656 8.298 0.358 RESID 24 (G): N 108.819 108.819 109.772 -0.953 RESID 24 (G): CA 45.478 45.478 43.880 1.599 RESID 24 (G): H 8.371 8.371 8.339 0.032 RESID 25 (G): N 109.405 109.405 110.975 -1.570 RESID 25 (G): CA 46.140 46.140 46.796 -0.656 RESID 25 (G): H 8.397 8.397 8.164 0.233 RESID 26 (A): N 123.138 123.138 124.620 -1.482 RESID 26 (A): HA 4.161 4.161 4.116 0.045 RESID 26 (A): CA 54.815 54.815 54.489 0.327 RESID 26 (A): CB 18.820 18.820 18.896 -0.076 RESID 26 (A): H 8.064 8.064 8.510 -0.446 RESID 27 (V): N 119.932 119.932 120.022 -0.090 RESID 27 (V): HA 3.775 3.775 3.816 -0.041 RESID 27 (V): CA 65.836 65.836 64.623 1.213 RESID 27 (V): CB 31.908 31.908 31.508 0.400 RESID 27 (V): H 8.102 8.102 7.386 0.716 RESID 28 (A): N 122.939 122.939 121.660 1.279 RESID 28 (A): HA 4.249 4.249 4.104 0.145 RESID 28 (A): CA 55.751 55.751 54.949 0.802 RESID 28 (A): CB 18.360 18.360 17.678 0.682 RESID 28 (A): H 8.032 8.032 8.283 -0.251 RESID 29 (C): N 114.339 114.339 117.188 -2.849 RESID 29 (C): HA 4.452 4.452 4.254 0.198 RESID 29 (C): CA 56.997 56.997 63.210 -6.213 RESID 29 (C): CB 38.880 38.880 26.488 12.392 RESID 29 (C): H 8.278 8.278 7.780 0.498 RESID 30 (Q): N 121.500 121.500 119.401 2.099 RESID 30 (Q): HA 4.086 4.086 4.103 -0.017 RESID 30 (Q): CA 59.203 59.203 58.467 0.737 RESID 30 (Q): CB 28.233 28.233 27.717 0.516 RESID 30 (Q): H 8.118 8.118 8.058 0.060 RESID 31 (N): N 119.134 119.134 119.185 -0.051 RESID 31 (N): HA 4.532 4.532 4.319 0.213 RESID 31 (N): CA 59.417 59.417 56.700 2.717 RESID 31 (N): CB 38.533 38.533 38.548 -0.015 RESID 31 (N): H 8.724 8.724 8.144 0.580 RESID 32 (Y): N 122.198 122.198 121.492 0.706 RESID 32 (Y): HA 3.895 3.895 4.306 -0.411 RESID 32 (Y): CA 62.984 62.984 62.218 0.766 RESID 32 (Y): CB 38.643 38.643 38.496 0.147 RESID 32 (Y): H 8.869 8.869 7.827 1.042 RESID 33 (R): N 117.088 117.088 118.932 -1.844 RESID 33 (R): HA 3.904 3.904 4.139 -0.235 RESID 33 (R): CA 59.299 59.299 59.575 -0.276 RESID 33 (R): CB 30.135 30.135 30.096 0.039 RESID 33 (R): H 8.068 8.068 8.082 -0.014 RESID 34 (Q): N 115.563 115.563 118.312 -2.749 RESID 34 (Q): HA 3.947 3.947 3.964 -0.017 RESID 34 (Q): CA 58.242 58.242 58.514 -0.272 RESID 34 (Q): CB 29.327 29.327 28.730 0.597 RESID 34 (Q): H 7.705 7.705 7.614 0.091 RESID 35 (F): N 113.257 113.257 117.995 -4.738 RESID 35 (F): HA 4.986 4.986 4.432 0.554 RESID 35 (F): CA 58.275 58.275 59.895 -1.620 RESID 35 (F): CB 41.424 41.424 40.018 1.406 RESID 35 (F): H 7.993 7.993 8.082 -0.089 RESID 36 (C): N 117.360 117.360 119.506 -2.146 RESID 36 (C): HA 4.857 4.857 4.477 0.380 RESID 36 (C): CA 55.826 55.826 57.675 -1.849 RESID 36 (C): CB 43.065 43.065 25.977 17.088 RESID 36 (C): H 8.095 8.095 8.223 -0.128 N HA C CA CB H RESID 3 (G): 3.063 ----- ----- 0.597 ----- 0.550 RESID 4 (K): -1.073 -0.161 ----- -2.690 8.997 0.213 RESID 5 (A): -4.858 0.287 ----- 1.241 0.957 -0.191 RESID 6 (Q): 1.351 0.110 ----- 0.682 -0.248 0.340 RESID 7 (C): 0.549 0.390 ----- -1.977 14.509 0.398 RESID 8 (A): 2.437 0.146 ----- 0.256 -0.518 0.020 RESID 9 (A): -0.407 0.166 ----- 0.528 -0.225 -0.501 RESID 10 (L): -0.517 0.093 ----- -0.250 1.733 0.377 RESID 11 (W): 0.587 -0.681 ----- 0.974 -1.166 1.039 RESID 12 (L): -3.272 0.775 ----- 0.191 -0.058 -0.592 RESID 13 (Q): 0.585 -0.016 ----- 0.131 1.104 -0.934 RESID 14 (C): 0.794 0.234 ----- -3.590 12.893 0.572 RESID 15 (A): 0.536 -0.234 ----- -0.164 -0.669 0.728 RESID 16 (S): -1.711 0.092 ----- -0.036 -0.269 0.067 RESID 17 (G): 1.927 ----- ----- 0.964 ----- 0.200 RESID 18 (G): 1.493 ----- ----- -0.135 ----- 0.608 RESID 19 (T): 3.169 -0.267 ----- 2.152 -2.118 0.177 RESID 20 (I): 1.800 0.085 ----- -1.249 0.671 -0.539 RESID 21 (G): 4.459 ----- ----- 0.331 ----- 0.453 RESID 22 (C): 2.363 0.549 ----- 1.893 8.659 0.697 RESID 23 (G): 0.700 ----- ----- 0.093 ----- 0.358 RESID 24 (G): -0.953 ----- ----- 1.599 ----- 0.032 RESID 25 (G): -1.570 ----- ----- -0.656 ----- 0.233 RESID 26 (A): -1.482 0.045 ----- 0.327 -0.076 -0.446 RESID 27 (V): -0.090 -0.041 ----- 1.213 0.400 0.716 RESID 28 (A): 1.279 0.145 ----- 0.802 0.682 -0.251 RESID 29 (C): -2.849 0.198 ----- -6.213 12.392 0.498 RESID 30 (Q): 2.099 -0.017 ----- 0.737 0.516 0.060 RESID 31 (N): -0.051 0.213 ----- 2.717 -0.015 0.580 RESID 32 (Y): 0.706 -0.411 ----- 0.766 0.147 1.042 RESID 33 (R): -1.844 -0.235 ----- -0.276 0.039 -0.014 RESID 34 (Q): -2.749 -0.017 ----- -0.272 0.597 0.091 RESID 35 (F): -4.738 0.554 ----- -1.620 1.406 -0.089 RESID 36 (C): -2.146 0.380 ----- -1.849 17.088 -0.128 DATA CS_STAT_INFO N RMS: 2.159 ppm Count: 35 Average Difference: -0.027 +/- 2.190 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 42 Average Difference: -0.102 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.666 ppm Count: 35 Average Difference: 0.077 +/- 1.689 ppm DATA CS_STAT_INFO CB RMS: 5.994 ppm Count: 28 Average Difference: -2.889 +/- 5.348 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 35 Average Difference: -0.188 +/- 0.457 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.139 121.139 118.847 2.292 RESID 2 (L): HA 4.416 4.416 3.949 0.467 RESID 2 (L): CA 55.001 55.001 55.195 -0.194 RESID 2 (L): CB 43.955 43.955 40.712 3.244 RESID 2 (L): H 8.344 8.344 8.032 0.312 RESID 3 (G): N 108.320 108.320 105.475 2.845 RESID 3 (G): CA 44.497 44.497 43.539 0.958 RESID 3 (G): H 8.344 8.344 7.711 0.633 RESID 4 (K): N 119.456 119.456 121.711 -2.255 RESID 4 (K): HA 3.988 3.988 4.124 -0.136 RESID 4 (K): CA 54.781 54.781 57.569 -2.788 RESID 4 (K): CB 41.125 41.125 32.040 9.085 RESID 4 (K): H 8.494 8.494 8.305 0.189 RESID 5 (A): N 121.755 121.755 126.559 -4.804 RESID 5 (A): HA 4.264 4.264 3.987 0.277 RESID 5 (A): CA 55.360 55.360 54.063 1.297 RESID 5 (A): CB 18.172 18.172 17.236 0.936 RESID 5 (A): H 8.748 8.748 8.936 -0.188 RESID 6 (Q): N 119.671 119.671 118.502 1.169 RESID 6 (Q): HA 4.217 4.217 4.102 0.115 RESID 6 (Q): CA 59.309 59.309 58.647 0.662 RESID 6 (Q): CB 28.519 28.519 28.793 -0.274 RESID 6 (Q): H 8.148 8.148 7.809 0.339 RESID 7 (C): N 119.391 119.391 119.006 0.385 RESID 7 (C): HA 4.636 4.636 4.190 0.446 RESID 7 (C): CA 60.891 60.891 62.822 -1.931 RESID 7 (C): CB 40.744 40.744 26.119 14.626 RESID 7 (C): H 8.623 8.623 8.058 0.565 RESID 8 (A): N 124.035 124.035 121.586 2.449 RESID 8 (A): HA 4.404 4.404 4.255 0.149 RESID 8 (A): CA 55.588 55.588 55.304 0.284 RESID 8 (A): CB 17.749 17.749 18.282 -0.532 RESID 8 (A): H 8.498 8.498 8.476 0.022 RESID 9 (A): N 120.921 120.921 121.263 -0.342 RESID 9 (A): HA 4.277 4.277 4.111 0.166 RESID 9 (A): CA 55.352 55.352 54.791 0.561 RESID 9 (A): CB 18.019 18.019 18.253 -0.235 RESID 9 (A): H 7.724 7.724 8.323 -0.599 RESID 10 (L): N 119.961 119.961 120.527 -0.566 RESID 10 (L): HA 4.244 4.244 4.149 0.095 RESID 10 (L): CA 57.752 57.752 57.959 -0.207 RESID 10 (L): CB 43.619 43.619 41.858 1.761 RESID 10 (L): H 8.184 8.184 7.804 0.380 RESID 11 (W): N 120.212 120.212 119.031 1.181 RESID 11 (W): HA 3.701 3.701 4.414 -0.713 RESID 11 (W): CA 60.555 60.555 59.279 1.276 RESID 11 (W): CB 28.132 28.132 29.314 -1.183 RESID 11 (W): H 8.788 8.788 7.724 1.064 RESID 12 (L): N 117.556 117.556 119.942 -2.386 RESID 12 (L): HA 3.803 3.803 3.118 0.685 RESID 12 (L): CA 58.041 58.041 57.037 1.004 RESID 12 (L): CB 41.819 41.819 41.202 0.617 RESID 12 (L): H 7.733 7.733 8.098 -0.365 RESID 13 (Q): N 118.567 118.567 118.784 -0.217 RESID 13 (Q): HA 3.947 3.947 3.902 0.045 RESID 13 (Q): CA 58.688 58.688 59.032 -0.344 RESID 13 (Q): CB 29.016 29.016 27.890 1.125 RESID 13 (Q): H 7.738 7.738 8.764 -1.026 RESID 14 (C): N 118.351 118.351 115.940 2.411 RESID 14 (C): HA 4.335 4.335 4.178 0.157 RESID 14 (C): CA 57.758 57.758 59.977 -2.220 RESID 14 (C): CB 38.714 38.714 25.624 13.090 RESID 14 (C): H 8.213 8.213 7.553 0.660 RESID 15 (A): N 121.693 121.693 121.861 -0.168 RESID 15 (A): HA 3.766 3.766 3.950 -0.184 RESID 15 (A): CA 54.049 54.049 54.259 -0.210 RESID 15 (A): CB 17.783 17.783 18.763 -0.980 RESID 15 (A): H 8.173 8.173 7.629 0.544 RESID 16 (S): N 111.866 111.866 112.687 -0.821 RESID 16 (S): HA 4.337 4.337 4.494 -0.157 RESID 16 (S): CA 59.453 59.453 58.317 1.136 RESID 16 (S): CB 63.733 63.733 64.619 -0.886 RESID 16 (S): H 7.607 7.607 7.901 -0.294 RESID 17 (G): N 109.738 109.738 109.347 0.391 RESID 17 (G): CA 45.606 45.606 44.906 0.700 RESID 17 (G): H 7.841 7.841 8.201 -0.360 RESID 18 (G): N 108.279 108.279 107.697 0.582 RESID 18 (G): CA 45.800 45.800 44.249 1.551 RESID 18 (G): H 8.158 8.158 7.661 0.497 RESID 19 (T): N 113.347 113.347 112.115 1.232 RESID 19 (T): HA 4.359 4.359 4.340 0.019 RESID 19 (T): CA 62.334 62.334 60.207 2.127 RESID 19 (T): CB 69.872 69.872 70.446 -0.574 RESID 19 (T): H 8.064 8.064 7.277 0.787 RESID 20 (I): N 122.333 122.333 120.696 1.637 RESID 20 (I): HA 4.145 4.145 4.031 0.114 RESID 20 (I): CA 61.909 61.909 62.826 -0.917 RESID 20 (I): CB 38.328 38.328 37.550 0.778 RESID 20 (I): H 8.061 8.061 8.624 -0.563 RESID 21 (G): N 112.495 112.495 108.555 3.940 RESID 21 (G): CA 45.302 45.302 45.050 0.252 RESID 21 (G): H 8.423 8.423 7.853 0.570 RESID 22 (C): N 120.376 120.376 119.077 1.299 RESID 22 (C): HA 4.673 4.673 4.156 0.517 RESID 22 (C): CA 61.077 61.077 59.424 1.653 RESID 22 (C): CB 33.832 33.832 25.179 8.653 RESID 22 (C): H 8.284 8.284 7.658 0.626 RESID 23 (G): N 112.782 112.782 114.383 -1.601 RESID 23 (G): CA 45.985 45.985 45.095 0.890 RESID 23 (G): H 8.656 8.656 8.390 0.266 RESID 24 (G): N 108.819 108.819 111.216 -2.397 RESID 24 (G): CA 45.478 45.478 44.952 0.526 RESID 24 (G): H 8.371 8.371 8.275 0.096 RESID 25 (G): N 109.405 109.405 108.233 1.172 RESID 25 (G): CA 46.140 46.140 45.674 0.466 RESID 25 (G): H 8.397 8.397 8.556 -0.159 RESID 26 (A): N 123.138 123.138 124.492 -1.354 RESID 26 (A): HA 4.161 4.161 4.169 -0.008 RESID 26 (A): CA 54.815 54.815 54.544 0.271 RESID 26 (A): CB 18.820 18.820 18.792 0.028 RESID 26 (A): H 8.064 8.064 7.980 0.084 RESID 27 (V): N 119.932 119.932 115.141 4.791 RESID 27 (V): HA 3.775 3.775 3.812 -0.037 RESID 27 (V): CA 65.836 65.836 65.058 0.778 RESID 27 (V): CB 31.908 31.908 31.206 0.702 RESID 27 (V): H 8.102 8.102 7.730 0.372 RESID 28 (A): N 122.939 122.939 122.953 -0.014 RESID 28 (A): HA 4.249 4.249 4.070 0.179 RESID 28 (A): CA 55.751 55.751 55.236 0.515 RESID 28 (A): CB 18.360 18.360 17.726 0.634 RESID 28 (A): H 8.032 8.032 7.783 0.249 RESID 29 (C): N 114.339 114.339 117.675 -3.336 RESID 29 (C): HA 4.452 4.452 4.276 0.176 RESID 29 (C): CA 56.997 56.997 62.587 -5.590 RESID 29 (C): CB 38.880 38.880 26.330 12.550 RESID 29 (C): H 8.278 8.278 8.269 0.009 RESID 30 (Q): N 121.500 121.500 120.471 1.029 RESID 30 (Q): HA 4.086 4.086 4.134 -0.048 RESID 30 (Q): CA 59.203 59.203 58.457 0.746 RESID 30 (Q): CB 28.233 28.233 27.581 0.652 RESID 30 (Q): H 8.118 8.118 8.146 -0.028 RESID 31 (N): N 119.134 119.134 119.180 -0.046 RESID 31 (N): HA 4.532 4.532 4.347 0.185 RESID 31 (N): CA 59.417 59.417 56.625 2.792 RESID 31 (N): CB 38.533 38.533 38.555 -0.022 RESID 31 (N): H 8.724 8.724 8.744 -0.020 RESID 32 (Y): N 122.198 122.198 121.838 0.360 RESID 32 (Y): HA 3.895 3.895 4.358 -0.463 RESID 32 (Y): CA 62.984 62.984 62.038 0.945 RESID 32 (Y): CB 38.643 38.643 38.518 0.125 RESID 32 (Y): H 8.869 8.869 7.760 1.109 RESID 33 (R): N 117.088 117.088 120.193 -3.105 RESID 33 (R): HA 3.904 3.904 4.122 -0.218 RESID 33 (R): CA 59.299 59.299 58.531 0.768 RESID 33 (R): CB 30.135 30.135 29.822 0.313 RESID 33 (R): H 8.068 8.068 8.008 0.060 RESID 34 (Q): N 115.563 115.563 116.575 -1.012 RESID 34 (Q): HA 3.947 3.947 3.958 -0.011 RESID 34 (Q): CA 58.242 58.242 57.854 0.388 RESID 34 (Q): CB 29.327 29.327 28.484 0.843 RESID 34 (Q): H 7.705 7.705 7.693 0.012 RESID 35 (F): N 113.257 113.257 117.916 -4.659 RESID 35 (F): HA 4.986 4.986 4.357 0.629 RESID 35 (F): CA 58.275 58.275 59.891 -1.616 RESID 35 (F): CB 41.424 41.424 40.026 1.399 RESID 35 (F): H 7.993 7.993 7.889 0.104 RESID 36 (C): N 117.360 117.360 119.464 -2.104 RESID 36 (C): HA 4.857 4.857 4.384 0.473 RESID 36 (C): CA 55.826 55.826 57.988 -2.162 RESID 36 (C): CB 43.065 43.065 25.045 18.020 RESID 36 (C): H 8.095 8.095 8.348 -0.253 N HA C CA CB H RESID 3 (G): 2.845 ----- ----- 0.958 ----- 0.633 RESID 4 (K): -2.255 -0.136 ----- -2.788 9.085 0.189 RESID 5 (A): -4.804 0.277 ----- 1.297 0.936 -0.188 RESID 6 (Q): 1.169 0.115 ----- 0.662 -0.274 0.339 RESID 7 (C): 0.385 0.446 ----- -1.931 14.626 0.565 RESID 8 (A): 2.449 0.149 ----- 0.284 -0.532 0.022 RESID 9 (A): -0.342 0.166 ----- 0.561 -0.235 -0.599 RESID 10 (L): -0.566 0.095 ----- -0.207 1.761 0.380 RESID 11 (W): 1.181 -0.713 ----- 1.276 -1.183 1.064 RESID 12 (L): -2.386 0.685 ----- 1.004 0.617 -0.365 RESID 13 (Q): -0.217 0.045 ----- -0.344 1.125 -1.026 RESID 14 (C): 2.411 0.157 ----- -2.220 13.090 0.660 RESID 15 (A): -0.168 -0.184 ----- -0.210 -0.980 0.544 RESID 16 (S): -0.821 -0.157 ----- 1.136 -0.886 -0.294 RESID 17 (G): 0.391 ----- ----- 0.700 ----- -0.360 RESID 18 (G): 0.582 ----- ----- 1.551 ----- 0.497 RESID 19 (T): 1.232 0.019 ----- 2.127 -0.574 0.787 RESID 20 (I): 1.637 0.114 ----- -0.917 0.778 -0.563 RESID 21 (G): 3.940 ----- ----- 0.252 ----- 0.570 RESID 22 (C): 1.299 0.517 ----- 1.653 8.653 0.626 RESID 23 (G): -1.601 ----- ----- 0.890 ----- 0.266 RESID 24 (G): -2.397 ----- ----- 0.526 ----- 0.096 RESID 25 (G): 1.172 ----- ----- 0.466 ----- -0.159 RESID 26 (A): -1.354 -0.008 ----- 0.271 0.028 0.084 RESID 27 (V): 4.791 -0.037 ----- 0.778 0.702 0.372 RESID 28 (A): -0.014 0.179 ----- 0.515 0.634 0.249 RESID 29 (C): -3.336 0.176 ----- -5.590 12.550 0.009 RESID 30 (Q): 1.029 -0.048 ----- 0.746 0.652 -0.028 RESID 31 (N): -0.046 0.185 ----- 2.792 -0.022 -0.020 RESID 32 (Y): 0.360 -0.463 ----- 0.945 0.125 1.109 RESID 33 (R): -3.105 -0.218 ----- 0.768 0.313 0.060 RESID 34 (Q): -1.012 -0.011 ----- 0.388 0.843 0.012 RESID 35 (F): -4.659 0.629 ----- -1.616 1.399 0.104 RESID 36 (C): -2.104 0.473 ----- -2.162 18.020 -0.253 DATA CS_STAT_INFO N RMS: 2.195 ppm Count: 35 Average Difference: 0.058 +/- 2.226 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 42 Average Difference: -0.128 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.566 ppm Count: 35 Average Difference: -0.125 +/- 1.584 ppm DATA CS_STAT_INFO CB RMS: 6.123 ppm Count: 28 Average Difference: -3.018 +/- 5.425 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 35 Average Difference: -0.163 +/- 0.466 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.139 121.139 118.567 2.572 RESID 2 (L): HA 4.416 4.416 3.899 0.517 RESID 2 (L): CA 55.001 55.001 55.751 -0.750 RESID 2 (L): CB 43.955 43.955 40.528 3.427 RESID 2 (L): H 8.344 8.344 8.183 0.161 RESID 3 (G): N 108.320 108.320 104.219 4.101 RESID 3 (G): CA 44.497 44.497 44.280 0.217 RESID 3 (G): H 8.344 8.344 7.514 0.830 RESID 4 (K): N 119.456 119.456 121.012 -1.556 RESID 4 (K): HA 3.988 3.988 4.187 -0.199 RESID 4 (K): CA 54.781 54.781 57.682 -2.901 RESID 4 (K): CB 41.125 41.125 32.500 8.625 RESID 4 (K): H 8.494 8.494 8.492 0.002 RESID 5 (A): N 121.755 121.755 125.828 -4.073 RESID 5 (A): HA 4.264 4.264 3.981 0.283 RESID 5 (A): CA 55.360 55.360 53.824 1.536 RESID 5 (A): CB 18.172 18.172 17.151 1.021 RESID 5 (A): H 8.748 8.748 8.896 -0.148 RESID 6 (Q): N 119.671 119.671 119.571 0.100 RESID 6 (Q): HA 4.217 4.217 4.172 0.045 RESID 6 (Q): CA 59.309 59.309 58.486 0.823 RESID 6 (Q): CB 28.519 28.519 28.750 -0.231 RESID 6 (Q): H 8.148 8.148 7.819 0.329 RESID 7 (C): N 119.391 119.391 118.748 0.643 RESID 7 (C): HA 4.636 4.636 4.284 0.352 RESID 7 (C): CA 60.891 60.891 62.690 -1.799 RESID 7 (C): CB 40.744 40.744 25.905 14.839 RESID 7 (C): H 8.623 8.623 7.803 0.820 RESID 8 (A): N 124.035 124.035 121.491 2.544 RESID 8 (A): HA 4.404 4.404 4.254 0.150 RESID 8 (A): CA 55.588 55.588 55.366 0.222 RESID 8 (A): CB 17.749 17.749 18.303 -0.554 RESID 8 (A): H 8.498 8.498 8.501 -0.003 RESID 9 (A): N 120.921 120.921 121.016 -0.095 RESID 9 (A): HA 4.277 4.277 4.137 0.140 RESID 9 (A): CA 55.352 55.352 54.786 0.566 RESID 9 (A): CB 18.019 18.019 18.269 -0.250 RESID 9 (A): H 7.724 7.724 8.057 -0.333 RESID 10 (L): N 119.961 119.961 121.135 -1.174 RESID 10 (L): HA 4.244 4.244 4.196 0.048 RESID 10 (L): CA 57.752 57.752 57.770 -0.018 RESID 10 (L): CB 43.619 43.619 42.087 1.532 RESID 10 (L): H 8.184 8.184 7.718 0.466 RESID 11 (W): N 120.212 120.212 119.942 0.270 RESID 11 (W): HA 3.701 3.701 4.401 -0.700 RESID 11 (W): CA 60.555 60.555 59.655 0.900 RESID 11 (W): CB 28.132 28.132 29.512 -1.380 RESID 11 (W): H 8.788 8.788 7.850 0.938 RESID 12 (L): N 117.556 117.556 120.162 -2.606 RESID 12 (L): HA 3.803 3.803 3.114 0.689 RESID 12 (L): CA 58.041 58.041 57.715 0.326 RESID 12 (L): CB 41.819 41.819 41.828 -0.009 RESID 12 (L): H 7.733 7.733 8.107 -0.374 RESID 13 (Q): N 118.567 118.567 119.158 -0.591 RESID 13 (Q): HA 3.947 3.947 3.970 -0.023 RESID 13 (Q): CA 58.688 58.688 58.390 0.298 RESID 13 (Q): CB 29.016 29.016 27.290 1.726 RESID 13 (Q): H 7.738 7.738 8.707 -0.969 RESID 14 (C): N 118.351 118.351 117.653 0.698 RESID 14 (C): HA 4.335 4.335 4.273 0.062 RESID 14 (C): CA 57.758 57.758 60.082 -2.324 RESID 14 (C): CB 38.714 38.714 25.560 13.154 RESID 14 (C): H 8.213 8.213 7.722 0.491 RESID 15 (A): N 121.693 121.693 121.560 0.133 RESID 15 (A): HA 3.766 3.766 3.908 -0.142 RESID 15 (A): CA 54.049 54.049 54.209 -0.160 RESID 15 (A): CB 17.783 17.783 18.478 -0.695 RESID 15 (A): H 8.173 8.173 7.410 0.763 RESID 16 (S): N 111.866 111.866 113.010 -1.144 RESID 16 (S): HA 4.337 4.337 4.491 -0.154 RESID 16 (S): CA 59.453 59.453 57.799 1.654 RESID 16 (S): CB 63.733 63.733 64.375 -0.642 RESID 16 (S): H 7.607 7.607 7.550 0.057 RESID 17 (G): N 109.738 109.738 111.030 -1.292 RESID 17 (G): CA 45.606 45.606 45.422 0.184 RESID 17 (G): H 7.841 7.841 8.650 -0.809 RESID 18 (G): N 108.279 108.279 107.111 1.168 RESID 18 (G): CA 45.800 45.800 45.720 0.080 RESID 18 (G): H 8.158 8.158 7.849 0.309 RESID 19 (T): N 113.347 113.347 115.324 -1.977 RESID 19 (T): HA 4.359 4.359 4.320 0.039 RESID 19 (T): CA 62.334 62.334 62.144 0.190 RESID 19 (T): CB 69.872 69.872 69.662 0.210 RESID 19 (T): H 8.064 8.064 7.577 0.487 RESID 20 (I): N 122.333 122.333 120.467 1.866 RESID 20 (I): HA 4.145 4.145 4.071 0.074 RESID 20 (I): CA 61.909 61.909 61.905 0.004 RESID 20 (I): CB 38.328 38.328 38.076 0.252 RESID 20 (I): H 8.061 8.061 8.106 -0.045 RESID 21 (G): N 112.495 112.495 107.445 5.050 RESID 21 (G): CA 45.302 45.302 44.745 0.556 RESID 21 (G): H 8.423 8.423 7.553 0.870 RESID 22 (C): N 120.376 120.376 119.565 0.811 RESID 22 (C): HA 4.673 4.673 4.201 0.472 RESID 22 (C): CA 61.077 61.077 59.857 1.220 RESID 22 (C): CB 33.832 33.832 27.684 6.148 RESID 22 (C): H 8.284 8.284 8.235 0.049 RESID 23 (G): N 112.782 112.782 110.741 2.041 RESID 23 (G): CA 45.985 45.985 46.101 -0.116 RESID 23 (G): H 8.656 8.656 8.637 0.019 RESID 24 (G): N 108.819 108.819 108.278 0.541 RESID 24 (G): CA 45.478 45.478 45.211 0.268 RESID 24 (G): H 8.371 8.371 8.226 0.145 RESID 25 (G): N 109.405 109.405 108.202 1.203 RESID 25 (G): CA 46.140 46.140 45.427 0.713 RESID 25 (G): H 8.397 8.397 8.446 -0.049 RESID 26 (A): N 123.138 123.138 124.144 -1.006 RESID 26 (A): HA 4.161 4.161 4.129 0.032 RESID 26 (A): CA 54.815 54.815 54.609 0.206 RESID 26 (A): CB 18.820 18.820 18.480 0.341 RESID 26 (A): H 8.064 8.064 7.937 0.127 RESID 27 (V): N 119.932 119.932 118.397 1.535 RESID 27 (V): HA 3.775 3.775 3.833 -0.058 RESID 27 (V): CA 65.836 65.836 64.069 1.768 RESID 27 (V): CB 31.908 31.908 31.668 0.240 RESID 27 (V): H 8.102 8.102 7.652 0.450 RESID 28 (A): N 122.939 122.939 121.710 1.229 RESID 28 (A): HA 4.249 4.249 4.131 0.118 RESID 28 (A): CA 55.751 55.751 54.999 0.752 RESID 28 (A): CB 18.360 18.360 17.998 0.362 RESID 28 (A): H 8.032 8.032 7.412 0.620 RESID 29 (C): N 114.339 114.339 117.165 -2.826 RESID 29 (C): HA 4.452 4.452 4.351 0.101 RESID 29 (C): CA 56.997 56.997 62.995 -5.998 RESID 29 (C): CB 38.880 38.880 26.430 12.450 RESID 29 (C): H 8.278 8.278 7.840 0.438 RESID 30 (Q): N 121.500 121.500 120.459 1.041 RESID 30 (Q): HA 4.086 4.086 4.106 -0.020 RESID 30 (Q): CA 59.203 59.203 58.559 0.644 RESID 30 (Q): CB 28.233 28.233 27.630 0.603 RESID 30 (Q): H 8.118 8.118 8.155 -0.037 RESID 31 (N): N 119.134 119.134 119.144 -0.010 RESID 31 (N): HA 4.532 4.532 4.324 0.208 RESID 31 (N): CA 59.417 59.417 56.624 2.793 RESID 31 (N): CB 38.533 38.533 38.584 -0.051 RESID 31 (N): H 8.724 8.724 8.142 0.582 RESID 32 (Y): N 122.198 122.198 121.911 0.287 RESID 32 (Y): HA 3.895 3.895 4.302 -0.407 RESID 32 (Y): CA 62.984 62.984 62.162 0.822 RESID 32 (Y): CB 38.643 38.643 38.505 0.138 RESID 32 (Y): H 8.869 8.869 7.867 1.002 RESID 33 (R): N 117.088 117.088 119.674 -2.586 RESID 33 (R): HA 3.904 3.904 4.356 -0.452 RESID 33 (R): CA 59.299 59.299 58.492 0.807 RESID 33 (R): CB 30.135 30.135 29.921 0.214 RESID 33 (R): H 8.068 8.068 8.035 0.033 RESID 34 (Q): N 115.563 115.563 116.929 -1.366 RESID 34 (Q): HA 3.947 3.947 3.924 0.023 RESID 34 (Q): CA 58.242 58.242 58.290 -0.048 RESID 34 (Q): CB 29.327 29.327 29.014 0.313 RESID 34 (Q): H 7.705 7.705 7.586 0.119 RESID 35 (F): N 113.257 113.257 116.746 -3.489 RESID 35 (F): HA 4.986 4.986 4.432 0.554 RESID 35 (F): CA 58.275 58.275 59.943 -1.668 RESID 35 (F): CB 41.424 41.424 40.351 1.073 RESID 35 (F): H 7.993 7.993 7.935 0.058 RESID 36 (C): N 117.360 117.360 119.173 -1.813 RESID 36 (C): HA 4.857 4.857 4.580 0.277 RESID 36 (C): CA 55.826 55.826 57.590 -1.764 RESID 36 (C): CB 43.065 43.065 25.650 17.415 RESID 36 (C): H 8.095 8.095 8.387 -0.292 N HA C CA CB H RESID 3 (G): 4.101 ----- ----- 0.217 ----- 0.830 RESID 4 (K): -1.556 -0.199 ----- -2.901 8.625 0.002 RESID 5 (A): -4.073 0.283 ----- 1.536 1.021 -0.148 RESID 6 (Q): 0.100 0.045 ----- 0.823 -0.231 0.329 RESID 7 (C): 0.643 0.352 ----- -1.799 14.839 0.820 RESID 8 (A): 2.544 0.150 ----- 0.222 -0.554 -0.003 RESID 9 (A): -0.095 0.140 ----- 0.566 -0.250 -0.333 RESID 10 (L): -1.174 0.048 ----- -0.018 1.532 0.466 RESID 11 (W): 0.270 -0.700 ----- 0.900 -1.380 0.938 RESID 12 (L): -2.606 0.689 ----- 0.326 -0.009 -0.374 RESID 13 (Q): -0.591 -0.023 ----- 0.298 1.726 -0.969 RESID 14 (C): 0.698 0.062 ----- -2.324 13.154 0.491 RESID 15 (A): 0.133 -0.142 ----- -0.160 -0.695 0.763 RESID 16 (S): -1.144 -0.154 ----- 1.654 -0.642 0.057 RESID 17 (G): -1.292 ----- ----- 0.184 ----- -0.809 RESID 18 (G): 1.168 ----- ----- 0.080 ----- 0.309 RESID 19 (T): -1.977 0.039 ----- 0.190 0.210 0.487 RESID 20 (I): 1.866 0.074 ----- 0.004 0.252 -0.045 RESID 21 (G): 5.050 ----- ----- 0.556 ----- 0.870 RESID 22 (C): 0.811 0.472 ----- 1.220 6.148 0.049 RESID 23 (G): 2.041 ----- ----- -0.116 ----- 0.019 RESID 24 (G): 0.541 ----- ----- 0.268 ----- 0.145 RESID 25 (G): 1.203 ----- ----- 0.713 ----- -0.049 RESID 26 (A): -1.006 0.032 ----- 0.206 0.341 0.127 RESID 27 (V): 1.535 -0.058 ----- 1.768 0.240 0.450 RESID 28 (A): 1.229 0.118 ----- 0.752 0.362 0.620 RESID 29 (C): -2.826 0.101 ----- -5.998 12.450 0.438 RESID 30 (Q): 1.041 -0.020 ----- 0.644 0.603 -0.037 RESID 31 (N): -0.010 0.208 ----- 2.793 -0.051 0.582 RESID 32 (Y): 0.287 -0.407 ----- 0.822 0.138 1.002 RESID 33 (R): -2.586 -0.452 ----- 0.807 0.214 0.033 RESID 34 (Q): -1.366 0.023 ----- -0.048 0.313 0.119 RESID 35 (F): -3.489 0.554 ----- -1.668 1.073 0.058 RESID 36 (C): -1.813 0.277 ----- -1.764 17.415 -0.292 DATA CS_STAT_INFO N RMS: 2.002 ppm Count: 35 Average Difference: -0.007 +/- 2.031 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 42 Average Difference: -0.120 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.535 ppm Count: 35 Average Difference: -0.000 +/- 1.557 ppm DATA CS_STAT_INFO CB RMS: 5.938 ppm Count: 28 Average Difference: -2.867 +/- 5.295 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 35 Average Difference: -0.203 +/- 0.460 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.139 121.139 119.687 1.452 RESID 2 (L): HA 4.416 4.416 3.975 0.441 RESID 2 (L): CA 55.001 55.001 55.561 -0.560 RESID 2 (L): CB 43.955 43.955 40.221 3.734 RESID 2 (L): H 8.344 8.344 7.979 0.365 RESID 3 (G): N 108.320 108.320 106.957 1.363 RESID 3 (G): CA 44.497 44.497 44.189 0.308 RESID 3 (G): H 8.344 8.344 8.007 0.337 RESID 4 (K): N 119.456 119.456 120.501 -1.045 RESID 4 (K): HA 3.988 3.988 4.185 -0.197 RESID 4 (K): CA 54.781 54.781 57.496 -2.715 RESID 4 (K): CB 41.125 41.125 32.147 8.978 RESID 4 (K): H 8.494 8.494 8.342 0.152 RESID 5 (A): N 121.755 121.755 126.265 -4.510 RESID 5 (A): HA 4.264 4.264 3.947 0.317 RESID 5 (A): CA 55.360 55.360 54.262 1.098 RESID 5 (A): CB 18.172 18.172 17.149 1.023 RESID 5 (A): H 8.748 8.748 8.903 -0.155 RESID 6 (Q): N 119.671 119.671 118.539 1.132 RESID 6 (Q): HA 4.217 4.217 4.166 0.051 RESID 6 (Q): CA 59.309 59.309 58.666 0.642 RESID 6 (Q): CB 28.519 28.519 28.630 -0.111 RESID 6 (Q): H 8.148 8.148 7.815 0.333 RESID 7 (C): N 119.391 119.391 118.960 0.431 RESID 7 (C): HA 4.636 4.636 4.233 0.403 RESID 7 (C): CA 60.891 60.891 62.722 -1.831 RESID 7 (C): CB 40.744 40.744 26.082 14.662 RESID 7 (C): H 8.623 8.623 8.234 0.389 RESID 8 (A): N 124.035 124.035 121.682 2.353 RESID 8 (A): HA 4.404 4.404 4.240 0.164 RESID 8 (A): CA 55.588 55.588 55.363 0.225 RESID 8 (A): CB 17.749 17.749 18.259 -0.510 RESID 8 (A): H 8.498 8.498 8.463 0.035 RESID 9 (A): N 120.921 120.921 121.199 -0.278 RESID 9 (A): HA 4.277 4.277 4.105 0.172 RESID 9 (A): CA 55.352 55.352 54.820 0.532 RESID 9 (A): CB 18.019 18.019 18.253 -0.234 RESID 9 (A): H 7.724 7.724 8.229 -0.505 RESID 10 (L): N 119.961 119.961 120.535 -0.574 RESID 10 (L): HA 4.244 4.244 4.146 0.098 RESID 10 (L): CA 57.752 57.752 58.000 -0.248 RESID 10 (L): CB 43.619 43.619 41.861 1.758 RESID 10 (L): H 8.184 8.184 7.841 0.343 RESID 11 (W): N 120.212 120.212 118.648 1.564 RESID 11 (W): HA 3.701 3.701 4.427 -0.726 RESID 11 (W): CA 60.555 60.555 59.371 1.184 RESID 11 (W): CB 28.132 28.132 29.337 -1.205 RESID 11 (W): H 8.788 8.788 7.772 1.016 RESID 12 (L): N 117.556 117.556 119.989 -2.433 RESID 12 (L): HA 3.803 3.803 3.119 0.684 RESID 12 (L): CA 58.041 58.041 56.887 1.154 RESID 12 (L): CB 41.819 41.819 41.434 0.384 RESID 12 (L): H 7.733 7.733 7.952 -0.219 RESID 13 (Q): N 118.567 118.567 118.798 -0.231 RESID 13 (Q): HA 3.947 3.947 3.924 0.023 RESID 13 (Q): CA 58.688 58.688 59.026 -0.338 RESID 13 (Q): CB 29.016 29.016 28.410 0.606 RESID 13 (Q): H 7.738 7.738 8.673 -0.935 RESID 14 (C): N 118.351 118.351 116.548 1.803 RESID 14 (C): HA 4.335 4.335 4.264 0.071 RESID 14 (C): CA 57.758 57.758 59.669 -1.911 RESID 14 (C): CB 38.714 38.714 24.971 13.743 RESID 14 (C): H 8.213 8.213 7.560 0.653 RESID 15 (A): N 121.693 121.693 122.857 -1.164 RESID 15 (A): HA 3.766 3.766 3.973 -0.207 RESID 15 (A): CA 54.049 54.049 54.391 -0.342 RESID 15 (A): CB 17.783 17.783 18.551 -0.768 RESID 15 (A): H 8.173 8.173 7.657 0.516 RESID 16 (S): N 111.866 111.866 112.602 -0.736 RESID 16 (S): HA 4.337 4.337 4.461 -0.124 RESID 16 (S): CA 59.453 59.453 58.714 0.739 RESID 16 (S): CB 63.733 63.733 65.214 -1.481 RESID 16 (S): H 7.607 7.607 7.973 -0.366 RESID 17 (G): N 109.738 109.738 111.515 -1.777 RESID 17 (G): CA 45.606 45.606 44.734 0.872 RESID 17 (G): H 7.841 7.841 7.745 0.096 RESID 18 (G): N 108.279 108.279 106.287 1.992 RESID 18 (G): CA 45.800 45.800 44.528 1.272 RESID 18 (G): H 8.158 8.158 7.457 0.701 RESID 19 (T): N 113.347 113.347 110.873 2.474 RESID 19 (T): HA 4.359 4.359 4.626 -0.267 RESID 19 (T): CA 62.334 62.334 59.932 2.402 RESID 19 (T): CB 69.872 69.872 70.873 -1.001 RESID 19 (T): H 8.064 8.064 7.878 0.186 RESID 20 (I): N 122.333 122.333 119.129 3.204 RESID 20 (I): HA 4.145 4.145 4.018 0.127 RESID 20 (I): CA 61.909 61.909 63.448 -1.539 RESID 20 (I): CB 38.328 38.328 37.978 0.350 RESID 20 (I): H 8.061 8.061 8.417 -0.356 RESID 21 (G): N 112.495 112.495 106.393 6.102 RESID 21 (G): CA 45.302 45.302 44.314 0.988 RESID 21 (G): H 8.423 8.423 7.901 0.522 RESID 22 (C): N 120.376 120.376 118.462 1.914 RESID 22 (C): HA 4.673 4.673 4.188 0.485 RESID 22 (C): CA 61.077 61.077 59.104 1.973 RESID 22 (C): CB 33.832 33.832 26.279 7.553 RESID 22 (C): H 8.284 8.284 7.733 0.551 RESID 23 (G): N 112.782 112.782 116.507 -3.725 RESID 23 (G): CA 45.985 45.985 44.988 0.997 RESID 23 (G): H 8.656 8.656 8.302 0.354 RESID 24 (G): N 108.819 108.819 112.376 -3.557 RESID 24 (G): CA 45.478 45.478 45.151 0.327 RESID 24 (G): H 8.371 8.371 8.548 -0.177 RESID 25 (G): N 109.405 109.405 107.056 2.349 RESID 25 (G): CA 46.140 46.140 46.095 0.045 RESID 25 (G): H 8.397 8.397 8.696 -0.299 RESID 26 (A): N 123.138 123.138 123.324 -0.186 RESID 26 (A): HA 4.161 4.161 4.060 0.101 RESID 26 (A): CA 54.815 54.815 54.310 0.505 RESID 26 (A): CB 18.820 18.820 18.372 0.448 RESID 26 (A): H 8.064 8.064 7.745 0.319 RESID 27 (V): N 119.932 119.932 118.686 1.246 RESID 27 (V): HA 3.775 3.775 3.840 -0.065 RESID 27 (V): CA 65.836 65.836 63.926 1.910 RESID 27 (V): CB 31.908 31.908 31.703 0.205 RESID 27 (V): H 8.102 8.102 7.654 0.448 RESID 28 (A): N 122.939 122.939 121.841 1.098 RESID 28 (A): HA 4.249 4.249 4.095 0.154 RESID 28 (A): CA 55.751 55.751 54.990 0.761 RESID 28 (A): CB 18.360 18.360 17.936 0.424 RESID 28 (A): H 8.032 8.032 7.956 0.076 RESID 29 (C): N 114.339 114.339 117.338 -2.999 RESID 29 (C): HA 4.452 4.452 4.214 0.238 RESID 29 (C): CA 56.997 56.997 63.384 -6.387 RESID 29 (C): CB 38.880 38.880 26.535 12.345 RESID 29 (C): H 8.278 8.278 7.762 0.516 RESID 30 (Q): N 121.500 121.500 119.234 2.266 RESID 30 (Q): HA 4.086 4.086 4.095 -0.009 RESID 30 (Q): CA 59.203 59.203 58.462 0.741 RESID 30 (Q): CB 28.233 28.233 27.735 0.497 RESID 30 (Q): H 8.118 8.118 8.079 0.039 RESID 31 (N): N 119.134 119.134 119.031 0.103 RESID 31 (N): HA 4.532 4.532 4.326 0.206 RESID 31 (N): CA 59.417 59.417 56.620 2.796 RESID 31 (N): CB 38.533 38.533 38.579 -0.046 RESID 31 (N): H 8.724 8.724 8.148 0.576 RESID 32 (Y): N 122.198 122.198 121.483 0.715 RESID 32 (Y): HA 3.895 3.895 4.270 -0.375 RESID 32 (Y): CA 62.984 62.984 61.989 0.995 RESID 32 (Y): CB 38.643 38.643 38.573 0.070 RESID 32 (Y): H 8.869 8.869 7.808 1.061 RESID 33 (R): N 117.088 117.088 119.339 -2.251 RESID 33 (R): HA 3.904 3.904 4.087 -0.183 RESID 33 (R): CA 59.299 59.299 59.263 0.036 RESID 33 (R): CB 30.135 30.135 30.098 0.037 RESID 33 (R): H 8.068 8.068 7.979 0.089 RESID 34 (Q): N 115.563 115.563 117.400 -1.837 RESID 34 (Q): HA 3.947 3.947 3.916 0.031 RESID 34 (Q): CA 58.242 58.242 58.528 -0.286 RESID 34 (Q): CB 29.327 29.327 28.632 0.695 RESID 34 (Q): H 7.705 7.705 7.561 0.144 RESID 35 (F): N 113.257 113.257 117.863 -4.606 RESID 35 (F): HA 4.986 4.986 4.460 0.526 RESID 35 (F): CA 58.275 58.275 59.727 -1.452 RESID 35 (F): CB 41.424 41.424 40.092 1.332 RESID 35 (F): H 7.993 7.993 7.935 0.058 RESID 36 (C): N 117.360 117.360 119.546 -2.186 RESID 36 (C): HA 4.857 4.857 4.507 0.350 RESID 36 (C): CA 55.826 55.826 57.833 -2.007 RESID 36 (C): CB 43.065 43.065 26.195 16.870 RESID 36 (C): H 8.095 8.095 8.331 -0.236 N HA C CA CB H RESID 3 (G): 1.363 ----- ----- 0.308 ----- 0.337 RESID 4 (K): -1.045 -0.197 ----- -2.715 8.978 0.152 RESID 5 (A): -4.510 0.317 ----- 1.098 1.023 -0.155 RESID 6 (Q): 1.132 0.051 ----- 0.642 -0.111 0.333 RESID 7 (C): 0.431 0.403 ----- -1.831 14.662 0.389 RESID 8 (A): 2.353 0.164 ----- 0.225 -0.510 0.035 RESID 9 (A): -0.278 0.172 ----- 0.532 -0.234 -0.505 RESID 10 (L): -0.574 0.098 ----- -0.248 1.758 0.343 RESID 11 (W): 1.564 -0.726 ----- 1.184 -1.205 1.016 RESID 12 (L): -2.433 0.684 ----- 1.154 0.384 -0.219 RESID 13 (Q): -0.231 0.023 ----- -0.338 0.606 -0.935 RESID 14 (C): 1.803 0.071 ----- -1.911 13.743 0.653 RESID 15 (A): -1.164 -0.207 ----- -0.342 -0.768 0.516 RESID 16 (S): -0.736 -0.124 ----- 0.739 -1.481 -0.366 RESID 17 (G): -1.777 ----- ----- 0.872 ----- 0.096 RESID 18 (G): 1.992 ----- ----- 1.272 ----- 0.701 RESID 19 (T): 2.474 -0.267 ----- 2.402 -1.001 0.186 RESID 20 (I): 3.204 0.127 ----- -1.539 0.350 -0.356 RESID 21 (G): 6.102 ----- ----- 0.988 ----- 0.522 RESID 22 (C): 1.914 0.485 ----- 1.973 7.553 0.551 RESID 23 (G): -3.725 ----- ----- 0.997 ----- 0.354 RESID 24 (G): -3.557 ----- ----- 0.327 ----- -0.177 RESID 25 (G): 2.349 ----- ----- 0.045 ----- -0.299 RESID 26 (A): -0.186 0.101 ----- 0.505 0.448 0.319 RESID 27 (V): 1.246 -0.065 ----- 1.910 0.205 0.448 RESID 28 (A): 1.098 0.154 ----- 0.761 0.424 0.076 RESID 29 (C): -2.999 0.238 ----- -6.387 12.345 0.516 RESID 30 (Q): 2.266 -0.009 ----- 0.741 0.497 0.039 RESID 31 (N): 0.103 0.206 ----- 2.796 -0.046 0.576 RESID 32 (Y): 0.715 -0.375 ----- 0.995 0.070 1.061 RESID 33 (R): -2.251 -0.183 ----- 0.036 0.037 0.089 RESID 34 (Q): -1.837 0.031 ----- -0.286 0.695 0.144 RESID 35 (F): -4.606 0.526 ----- -1.452 1.332 0.058 RESID 36 (C): -2.186 0.350 ----- -2.007 16.870 -0.236 DATA CS_STAT_INFO N RMS: 2.359 ppm Count: 35 Average Difference: 0.015 +/- 2.393 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 42 Average Difference: -0.099 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.670 ppm Count: 35 Average Difference: -0.082 +/- 1.693 ppm DATA CS_STAT_INFO CB RMS: 5.993 ppm Count: 28 Average Difference: -2.870 +/- 5.358 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 35 Average Difference: -0.189 +/- 0.422 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.139 121.139 119.705 1.434 RESID 2 (L): HA 4.416 4.416 3.876 0.540 RESID 2 (L): CA 55.001 55.001 55.560 -0.559 RESID 2 (L): CB 43.955 43.955 40.392 3.563 RESID 2 (L): H 8.344 8.344 8.124 0.220 RESID 3 (G): N 108.320 108.320 104.127 4.193 RESID 3 (G): CA 44.497 44.497 44.225 0.272 RESID 3 (G): H 8.344 8.344 7.523 0.821 RESID 4 (K): N 119.456 119.456 120.002 -0.546 RESID 4 (K): HA 3.988 3.988 4.271 -0.283 RESID 4 (K): CA 54.781 54.781 57.594 -2.813 RESID 4 (K): CB 41.125 41.125 32.463 8.662 RESID 4 (K): H 8.494 8.494 8.489 0.005 RESID 5 (A): N 121.755 121.755 125.920 -4.165 RESID 5 (A): HA 4.264 4.264 3.966 0.298 RESID 5 (A): CA 55.360 55.360 53.870 1.490 RESID 5 (A): CB 18.172 18.172 17.126 1.046 RESID 5 (A): H 8.748 8.748 8.886 -0.138 RESID 6 (Q): N 119.671 119.671 119.474 0.197 RESID 6 (Q): HA 4.217 4.217 4.168 0.049 RESID 6 (Q): CA 59.309 59.309 58.504 0.805 RESID 6 (Q): CB 28.519 28.519 28.699 -0.180 RESID 6 (Q): H 8.148 8.148 7.838 0.310 RESID 7 (C): N 119.391 119.391 118.852 0.539 RESID 7 (C): HA 4.636 4.636 4.258 0.378 RESID 7 (C): CA 60.891 60.891 62.715 -1.824 RESID 7 (C): CB 40.744 40.744 25.841 14.903 RESID 7 (C): H 8.623 8.623 7.824 0.799 RESID 8 (A): N 124.035 124.035 121.803 2.232 RESID 8 (A): HA 4.404 4.404 4.232 0.172 RESID 8 (A): CA 55.588 55.588 55.447 0.141 RESID 8 (A): CB 17.749 17.749 18.274 -0.525 RESID 8 (A): H 8.498 8.498 8.467 0.031 RESID 9 (A): N 120.921 120.921 121.015 -0.094 RESID 9 (A): HA 4.277 4.277 4.098 0.179 RESID 9 (A): CA 55.352 55.352 54.823 0.529 RESID 9 (A): CB 18.019 18.019 18.257 -0.238 RESID 9 (A): H 7.724 7.724 8.100 -0.376 RESID 10 (L): N 119.961 119.961 120.529 -0.568 RESID 10 (L): HA 4.244 4.244 4.153 0.091 RESID 10 (L): CA 57.752 57.752 57.946 -0.194 RESID 10 (L): CB 43.619 43.619 41.887 1.732 RESID 10 (L): H 8.184 8.184 7.766 0.418 RESID 11 (W): N 120.212 120.212 119.194 1.018 RESID 11 (W): HA 3.701 3.701 4.458 -0.757 RESID 11 (W): CA 60.555 60.555 59.612 0.943 RESID 11 (W): CB 28.132 28.132 29.097 -0.965 RESID 11 (W): H 8.788 8.788 7.932 0.856 RESID 12 (L): N 117.556 117.556 120.266 -2.710 RESID 12 (L): HA 3.803 3.803 3.057 0.746 RESID 12 (L): CA 58.041 58.041 56.989 1.052 RESID 12 (L): CB 41.819 41.819 41.978 -0.159 RESID 12 (L): H 7.733 7.733 8.203 -0.470 RESID 13 (Q): N 118.567 118.567 118.206 0.361 RESID 13 (Q): HA 3.947 3.947 3.940 0.007 RESID 13 (Q): CA 58.688 58.688 58.703 -0.015 RESID 13 (Q): CB 29.016 29.016 28.079 0.937 RESID 13 (Q): H 7.738 7.738 8.587 -0.849 RESID 14 (C): N 118.351 118.351 116.761 1.590 RESID 14 (C): HA 4.335 4.335 4.334 0.001 RESID 14 (C): CA 57.758 57.758 59.508 -1.750 RESID 14 (C): CB 38.714 38.714 25.080 13.634 RESID 14 (C): H 8.213 8.213 7.520 0.693 RESID 15 (A): N 121.693 121.693 122.955 -1.262 RESID 15 (A): HA 3.766 3.766 3.881 -0.115 RESID 15 (A): CA 54.049 54.049 54.521 -0.472 RESID 15 (A): CB 17.783 17.783 18.523 -0.740 RESID 15 (A): H 8.173 8.173 7.654 0.519 RESID 16 (S): N 111.866 111.866 113.105 -1.239 RESID 16 (S): HA 4.337 4.337 4.498 -0.161 RESID 16 (S): CA 59.453 59.453 58.097 1.356 RESID 16 (S): CB 63.733 63.733 64.651 -0.918 RESID 16 (S): H 7.607 7.607 7.789 -0.182 RESID 17 (G): N 109.738 109.738 109.563 0.175 RESID 17 (G): CA 45.606 45.606 44.872 0.734 RESID 17 (G): H 7.841 7.841 7.631 0.210 RESID 18 (G): N 108.279 108.279 106.640 1.639 RESID 18 (G): CA 45.800 45.800 45.204 0.596 RESID 18 (G): H 8.158 8.158 7.495 0.663 RESID 19 (T): N 113.347 113.347 113.653 -0.306 RESID 19 (T): HA 4.359 4.359 4.680 -0.321 RESID 19 (T): CA 62.334 62.334 60.165 2.169 RESID 19 (T): CB 69.872 69.872 71.701 -1.829 RESID 19 (T): H 8.064 8.064 7.961 0.103 RESID 20 (I): N 122.333 122.333 124.516 -2.183 RESID 20 (I): HA 4.145 4.145 3.983 0.162 RESID 20 (I): CA 61.909 61.909 62.925 -1.016 RESID 20 (I): CB 38.328 38.328 38.144 0.184 RESID 20 (I): H 8.061 8.061 8.901 -0.840 RESID 21 (G): N 112.495 112.495 107.124 5.371 RESID 21 (G): CA 45.302 45.302 44.796 0.506 RESID 21 (G): H 8.423 8.423 7.958 0.465 RESID 22 (C): N 120.376 120.376 117.975 2.401 RESID 22 (C): HA 4.673 4.673 4.151 0.522 RESID 22 (C): CA 61.077 61.077 58.508 2.569 RESID 22 (C): CB 33.832 33.832 26.031 7.801 RESID 22 (C): H 8.284 8.284 7.619 0.665 RESID 23 (G): N 112.782 112.782 114.873 -2.091 RESID 23 (G): CA 45.985 45.985 45.407 0.578 RESID 23 (G): H 8.656 8.656 8.364 0.292 RESID 24 (G): N 108.819 108.819 112.006 -3.187 RESID 24 (G): CA 45.478 45.478 45.135 0.343 RESID 24 (G): H 8.371 8.371 8.404 -0.033 RESID 25 (G): N 109.405 109.405 108.938 0.467 RESID 25 (G): CA 46.140 46.140 46.400 -0.260 RESID 25 (G): H 8.397 8.397 8.704 -0.307 RESID 26 (A): N 123.138 123.138 124.063 -0.925 RESID 26 (A): HA 4.161 4.161 4.168 -0.007 RESID 26 (A): CA 54.815 54.815 54.581 0.234 RESID 26 (A): CB 18.820 18.820 18.760 0.060 RESID 26 (A): H 8.064 8.064 8.041 0.023 RESID 27 (V): N 119.932 119.932 116.699 3.233 RESID 27 (V): HA 3.775 3.775 3.860 -0.085 RESID 27 (V): CA 65.836 65.836 64.030 1.806 RESID 27 (V): CB 31.908 31.908 30.389 1.519 RESID 27 (V): H 8.102 8.102 7.935 0.167 RESID 28 (A): N 122.939 122.939 123.137 -0.198 RESID 28 (A): HA 4.249 4.249 4.048 0.201 RESID 28 (A): CA 55.751 55.751 55.350 0.401 RESID 28 (A): CB 18.360 18.360 17.650 0.710 RESID 28 (A): H 8.032 8.032 7.743 0.289 RESID 29 (C): N 114.339 114.339 117.796 -3.457 RESID 29 (C): HA 4.452 4.452 4.238 0.214 RESID 29 (C): CA 56.997 56.997 62.858 -5.861 RESID 29 (C): CB 38.880 38.880 26.243 12.637 RESID 29 (C): H 8.278 8.278 8.322 -0.044 RESID 30 (Q): N 121.500 121.500 120.125 1.375 RESID 30 (Q): HA 4.086 4.086 4.114 -0.028 RESID 30 (Q): CA 59.203 59.203 58.594 0.609 RESID 30 (Q): CB 28.233 28.233 27.557 0.676 RESID 30 (Q): H 8.118 8.118 8.173 -0.055 RESID 31 (N): N 119.134 119.134 119.170 -0.036 RESID 31 (N): HA 4.532 4.532 4.357 0.175 RESID 31 (N): CA 59.417 59.417 56.632 2.785 RESID 31 (N): CB 38.533 38.533 38.537 -0.004 RESID 31 (N): H 8.724 8.724 8.724 -0.000 RESID 32 (Y): N 122.198 122.198 121.938 0.260 RESID 32 (Y): HA 3.895 3.895 4.322 -0.427 RESID 32 (Y): CA 62.984 62.984 62.114 0.870 RESID 32 (Y): CB 38.643 38.643 38.510 0.133 RESID 32 (Y): H 8.869 8.869 7.766 1.103 RESID 33 (R): N 117.088 117.088 118.977 -1.889 RESID 33 (R): HA 3.904 3.904 4.220 -0.316 RESID 33 (R): CA 59.299 59.299 58.707 0.592 RESID 33 (R): CB 30.135 30.135 29.653 0.482 RESID 33 (R): H 8.068 8.068 8.023 0.045 RESID 34 (Q): N 115.563 115.563 117.971 -2.408 RESID 34 (Q): HA 3.947 3.947 3.962 -0.015 RESID 34 (Q): CA 58.242 58.242 57.801 0.441 RESID 34 (Q): CB 29.327 29.327 28.295 1.032 RESID 34 (Q): H 7.705 7.705 7.657 0.048 RESID 35 (F): N 113.257 113.257 118.035 -4.778 RESID 35 (F): HA 4.986 4.986 4.419 0.567 RESID 35 (F): CA 58.275 58.275 59.980 -1.705 RESID 35 (F): CB 41.424 41.424 40.201 1.223 RESID 35 (F): H 7.993 7.993 7.794 0.199 RESID 36 (C): N 117.360 117.360 119.249 -1.889 RESID 36 (C): HA 4.857 4.857 4.527 0.330 RESID 36 (C): CA 55.826 55.826 57.740 -1.915 RESID 36 (C): CB 43.065 43.065 25.997 17.068 RESID 36 (C): H 8.095 8.095 8.181 -0.086 N HA C CA CB H RESID 3 (G): 4.193 ----- ----- 0.272 ----- 0.821 RESID 4 (K): -0.546 -0.283 ----- -2.813 8.662 0.005 RESID 5 (A): -4.165 0.298 ----- 1.490 1.046 -0.138 RESID 6 (Q): 0.197 0.049 ----- 0.805 -0.180 0.310 RESID 7 (C): 0.539 0.378 ----- -1.824 14.903 0.799 RESID 8 (A): 2.232 0.172 ----- 0.141 -0.525 0.031 RESID 9 (A): -0.094 0.179 ----- 0.529 -0.238 -0.376 RESID 10 (L): -0.568 0.091 ----- -0.194 1.732 0.418 RESID 11 (W): 1.018 -0.757 ----- 0.943 -0.965 0.856 RESID 12 (L): -2.710 0.746 ----- 1.052 -0.159 -0.470 RESID 13 (Q): 0.361 0.007 ----- -0.015 0.937 -0.849 RESID 14 (C): 1.590 0.001 ----- -1.750 13.634 0.693 RESID 15 (A): -1.262 -0.115 ----- -0.472 -0.740 0.519 RESID 16 (S): -1.239 -0.161 ----- 1.356 -0.918 -0.182 RESID 17 (G): 0.175 ----- ----- 0.734 ----- 0.210 RESID 18 (G): 1.639 ----- ----- 0.596 ----- 0.663 RESID 19 (T): -0.306 -0.321 ----- 2.169 -1.829 0.103 RESID 20 (I): -2.183 0.162 ----- -1.016 0.184 -0.840 RESID 21 (G): 5.371 ----- ----- 0.506 ----- 0.465 RESID 22 (C): 2.401 0.522 ----- 2.569 7.801 0.665 RESID 23 (G): -2.091 ----- ----- 0.578 ----- 0.292 RESID 24 (G): -3.187 ----- ----- 0.343 ----- -0.033 RESID 25 (G): 0.467 ----- ----- -0.260 ----- -0.307 RESID 26 (A): -0.925 -0.007 ----- 0.234 0.060 0.023 RESID 27 (V): 3.233 -0.085 ----- 1.806 1.519 0.167 RESID 28 (A): -0.198 0.201 ----- 0.401 0.710 0.289 RESID 29 (C): -3.457 0.214 ----- -5.861 12.637 -0.044 RESID 30 (Q): 1.375 -0.028 ----- 0.609 0.676 -0.055 RESID 31 (N): -0.036 0.175 ----- 2.785 -0.004 -0.000 RESID 32 (Y): 0.260 -0.427 ----- 0.870 0.133 1.103 RESID 33 (R): -1.889 -0.316 ----- 0.592 0.482 0.045 RESID 34 (Q): -2.408 -0.015 ----- 0.441 1.032 0.048 RESID 35 (F): -4.778 0.567 ----- -1.705 1.223 0.199 RESID 36 (C): -1.889 0.330 ----- -1.915 17.068 -0.086 DATA CS_STAT_INFO N RMS: 2.236 ppm Count: 35 Average Difference: 0.213 +/- 2.259 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 42 Average Difference: -0.097 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.602 ppm Count: 35 Average Difference: -0.098 +/- 1.622 ppm DATA CS_STAT_INFO CB RMS: 6.050 ppm Count: 28 Average Difference: -2.944 +/- 5.382 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 35 Average Difference: -0.159 +/- 0.447 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.139 121.139 118.060 3.079 RESID 2 (L): HA 4.416 4.416 3.903 0.513 RESID 2 (L): CA 55.001 55.001 55.055 -0.054 RESID 2 (L): CB 43.955 43.955 40.873 3.082 RESID 2 (L): H 8.344 8.344 8.495 -0.151 RESID 3 (G): N 108.320 108.320 105.230 3.090 RESID 3 (G): CA 44.497 44.497 43.902 0.595 RESID 3 (G): H 8.344 8.344 7.793 0.551 RESID 4 (K): N 119.456 119.456 120.528 -1.072 RESID 4 (K): HA 3.988 3.988 4.154 -0.166 RESID 4 (K): CA 54.781 54.781 57.469 -2.688 RESID 4 (K): CB 41.125 41.125 32.149 8.976 RESID 4 (K): H 8.494 8.494 8.281 0.213 RESID 5 (A): N 121.755 121.755 126.699 -4.944 RESID 5 (A): HA 4.264 4.264 3.978 0.286 RESID 5 (A): CA 55.360 55.360 54.114 1.246 RESID 5 (A): CB 18.172 18.172 17.157 1.015 RESID 5 (A): H 8.748 8.748 8.923 -0.175 RESID 6 (Q): N 119.671 119.671 118.319 1.352 RESID 6 (Q): HA 4.217 4.217 4.109 0.108 RESID 6 (Q): CA 59.309 59.309 58.604 0.705 RESID 6 (Q): CB 28.519 28.519 28.745 -0.227 RESID 6 (Q): H 8.148 8.148 7.840 0.308 RESID 7 (C): N 119.391 119.391 118.839 0.552 RESID 7 (C): HA 4.636 4.636 4.247 0.389 RESID 7 (C): CA 60.891 60.891 62.604 -1.713 RESID 7 (C): CB 40.744 40.744 26.250 14.494 RESID 7 (C): H 8.623 8.623 8.224 0.399 RESID 8 (A): N 124.035 124.035 121.707 2.328 RESID 8 (A): HA 4.404 4.404 4.231 0.173 RESID 8 (A): CA 55.588 55.588 55.329 0.259 RESID 8 (A): CB 17.749 17.749 18.267 -0.518 RESID 8 (A): H 8.498 8.498 8.498 0.000 RESID 9 (A): N 120.921 120.921 121.127 -0.206 RESID 9 (A): HA 4.277 4.277 4.124 0.153 RESID 9 (A): CA 55.352 55.352 54.773 0.579 RESID 9 (A): CB 18.019 18.019 18.254 -0.235 RESID 9 (A): H 7.724 7.724 8.241 -0.517 RESID 10 (L): N 119.961 119.961 121.364 -1.403 RESID 10 (L): HA 4.244 4.244 4.222 0.022 RESID 10 (L): CA 57.752 57.752 57.849 -0.097 RESID 10 (L): CB 43.619 43.619 42.072 1.547 RESID 10 (L): H 8.184 8.184 7.844 0.340 RESID 11 (W): N 120.212 120.212 119.043 1.169 RESID 11 (W): HA 3.701 3.701 4.385 -0.684 RESID 11 (W): CA 60.555 60.555 59.439 1.116 RESID 11 (W): CB 28.132 28.132 29.197 -1.065 RESID 11 (W): H 8.788 8.788 7.812 0.976 RESID 12 (L): N 117.556 117.556 120.223 -2.667 RESID 12 (L): HA 3.803 3.803 3.053 0.750 RESID 12 (L): CA 58.041 58.041 57.062 0.979 RESID 12 (L): CB 41.819 41.819 41.105 0.714 RESID 12 (L): H 7.733 7.733 7.966 -0.233 RESID 13 (Q): N 118.567 118.567 118.587 -0.020 RESID 13 (Q): HA 3.947 3.947 3.940 0.007 RESID 13 (Q): CA 58.688 58.688 58.866 -0.178 RESID 13 (Q): CB 29.016 29.016 27.961 1.055 RESID 13 (Q): H 7.738 7.738 8.810 -1.072 RESID 14 (C): N 118.351 118.351 116.299 2.052 RESID 14 (C): HA 4.335 4.335 4.467 -0.132 RESID 14 (C): CA 57.758 57.758 59.963 -2.205 RESID 14 (C): CB 38.714 38.714 25.596 13.118 RESID 14 (C): H 8.213 8.213 7.569 0.644 RESID 15 (A): N 121.693 121.693 121.216 0.477 RESID 15 (A): HA 3.766 3.766 3.984 -0.218 RESID 15 (A): CA 54.049 54.049 54.399 -0.350 RESID 15 (A): CB 17.783 17.783 18.651 -0.868 RESID 15 (A): H 8.173 8.173 7.621 0.552 RESID 16 (S): N 111.866 111.866 111.734 0.132 RESID 16 (S): HA 4.337 4.337 4.597 -0.260 RESID 16 (S): CA 59.453 59.453 58.823 0.630 RESID 16 (S): CB 63.733 63.733 64.581 -0.848 RESID 16 (S): H 7.607 7.607 7.682 -0.075 RESID 17 (G): N 109.738 109.738 107.592 2.146 RESID 17 (G): CA 45.606 45.606 45.362 0.244 RESID 17 (G): H 7.841 7.841 8.506 -0.665 RESID 18 (G): N 108.279 108.279 108.519 -0.240 RESID 18 (G): CA 45.800 45.800 45.614 0.186 RESID 18 (G): H 8.158 8.158 8.437 -0.279 RESID 19 (T): N 113.347 113.347 115.877 -2.530 RESID 19 (T): HA 4.359 4.359 4.322 0.037 RESID 19 (T): CA 62.334 62.334 62.109 0.225 RESID 19 (T): CB 69.872 69.872 68.334 1.538 RESID 19 (T): H 8.064 8.064 8.390 -0.326 RESID 20 (I): N 122.333 122.333 118.096 4.237 RESID 20 (I): HA 4.145 4.145 3.687 0.458 RESID 20 (I): CA 61.909 61.909 63.222 -1.313 RESID 20 (I): CB 38.328 38.328 36.469 1.859 RESID 20 (I): H 8.061 8.061 8.081 -0.020 RESID 21 (G): N 112.495 112.495 106.888 5.607 RESID 21 (G): CA 45.302 45.302 44.843 0.459 RESID 21 (G): H 8.423 8.423 7.645 0.778 RESID 22 (C): N 120.376 120.376 118.453 1.923 RESID 22 (C): HA 4.673 4.673 4.138 0.535 RESID 22 (C): CA 61.077 61.077 59.254 1.823 RESID 22 (C): CB 33.832 33.832 25.891 7.941 RESID 22 (C): H 8.284 8.284 7.817 0.467 RESID 23 (G): N 112.782 112.782 116.008 -3.226 RESID 23 (G): CA 45.985 45.985 45.180 0.805 RESID 23 (G): H 8.656 8.656 8.256 0.400 RESID 24 (G): N 108.819 108.819 111.575 -2.756 RESID 24 (G): CA 45.478 45.478 45.217 0.261 RESID 24 (G): H 8.371 8.371 8.379 -0.008 RESID 25 (G): N 109.405 109.405 108.398 1.007 RESID 25 (G): CA 46.140 46.140 45.185 0.955 RESID 25 (G): H 8.397 8.397 8.416 -0.019 RESID 26 (A): N 123.138 123.138 123.717 -0.579 RESID 26 (A): HA 4.161 4.161 4.156 0.005 RESID 26 (A): CA 54.815 54.815 54.523 0.292 RESID 26 (A): CB 18.820 18.820 18.624 0.196 RESID 26 (A): H 8.064 8.064 7.946 0.118 RESID 27 (V): N 119.932 119.932 118.846 1.086 RESID 27 (V): HA 3.775 3.775 3.826 -0.051 RESID 27 (V): CA 65.836 65.836 64.206 1.630 RESID 27 (V): CB 31.908 31.908 31.815 0.093 RESID 27 (V): H 8.102 8.102 7.586 0.516 RESID 28 (A): N 122.939 122.939 121.720 1.219 RESID 28 (A): HA 4.249 4.249 4.079 0.170 RESID 28 (A): CA 55.751 55.751 55.036 0.715 RESID 28 (A): CB 18.360 18.360 17.789 0.571 RESID 28 (A): H 8.032 8.032 8.174 -0.142 RESID 29 (C): N 114.339 114.339 117.349 -3.010 RESID 29 (C): HA 4.452 4.452 4.222 0.230 RESID 29 (C): CA 56.997 56.997 63.261 -6.264 RESID 29 (C): CB 38.880 38.880 26.457 12.423 RESID 29 (C): H 8.278 8.278 7.776 0.502 RESID 30 (Q): N 121.500 121.500 119.160 2.340 RESID 30 (Q): HA 4.086 4.086 4.106 -0.020 RESID 30 (Q): CA 59.203 59.203 58.441 0.763 RESID 30 (Q): CB 28.233 28.233 27.735 0.498 RESID 30 (Q): H 8.118 8.118 8.076 0.042 RESID 31 (N): N 119.134 119.134 119.068 0.066 RESID 31 (N): HA 4.532 4.532 4.332 0.200 RESID 31 (N): CA 59.417 59.417 56.601 2.816 RESID 31 (N): CB 38.533 38.533 38.578 -0.045 RESID 31 (N): H 8.724 8.724 8.056 0.668 RESID 32 (Y): N 122.198 122.198 121.623 0.575 RESID 32 (Y): HA 3.895 3.895 4.289 -0.394 RESID 32 (Y): CA 62.984 62.984 62.055 0.929 RESID 32 (Y): CB 38.643 38.643 38.549 0.094 RESID 32 (Y): H 8.869 8.869 7.825 1.044 RESID 33 (R): N 117.088 117.088 119.159 -2.071 RESID 33 (R): HA 3.904 3.904 4.182 -0.278 RESID 33 (R): CA 59.299 59.299 58.440 0.859 RESID 33 (R): CB 30.135 30.135 29.709 0.426 RESID 33 (R): H 8.068 8.068 7.930 0.138 RESID 34 (Q): N 115.563 115.563 118.026 -2.463 RESID 34 (Q): HA 3.947 3.947 3.906 0.041 RESID 34 (Q): CA 58.242 58.242 58.570 -0.328 RESID 34 (Q): CB 29.327 29.327 28.596 0.731 RESID 34 (Q): H 7.705 7.705 7.579 0.126 RESID 35 (F): N 113.257 113.257 116.899 -3.642 RESID 35 (F): HA 4.986 4.986 4.490 0.496 RESID 35 (F): CA 58.275 58.275 59.624 -1.349 RESID 35 (F): CB 41.424 41.424 40.234 1.190 RESID 35 (F): H 7.993 7.993 7.919 0.074 RESID 36 (C): N 117.360 117.360 119.694 -2.334 RESID 36 (C): HA 4.857 4.857 4.501 0.356 RESID 36 (C): CA 55.826 55.826 57.852 -2.026 RESID 36 (C): CB 43.065 43.065 26.065 17.000 RESID 36 (C): H 8.095 8.095 8.330 -0.235 N HA C CA CB H RESID 3 (G): 3.090 ----- ----- 0.595 ----- 0.551 RESID 4 (K): -1.072 -0.166 ----- -2.688 8.976 0.213 RESID 5 (A): -4.944 0.286 ----- 1.246 1.015 -0.175 RESID 6 (Q): 1.352 0.108 ----- 0.705 -0.227 0.308 RESID 7 (C): 0.552 0.389 ----- -1.713 14.494 0.399 RESID 8 (A): 2.328 0.173 ----- 0.259 -0.518 0.000 RESID 9 (A): -0.206 0.153 ----- 0.579 -0.235 -0.517 RESID 10 (L): -1.403 0.022 ----- -0.097 1.547 0.340 RESID 11 (W): 1.169 -0.684 ----- 1.116 -1.065 0.976 RESID 12 (L): -2.667 0.750 ----- 0.979 0.714 -0.233 RESID 13 (Q): -0.020 0.007 ----- -0.178 1.055 -1.072 RESID 14 (C): 2.052 -0.132 ----- -2.205 13.118 0.644 RESID 15 (A): 0.477 -0.218 ----- -0.350 -0.868 0.552 RESID 16 (S): 0.132 -0.260 ----- 0.630 -0.848 -0.075 RESID 17 (G): 2.146 ----- ----- 0.244 ----- -0.665 RESID 18 (G): -0.240 ----- ----- 0.186 ----- -0.279 RESID 19 (T): -2.530 0.037 ----- 0.225 1.538 -0.326 RESID 20 (I): 4.237 0.458 ----- -1.313 1.859 -0.020 RESID 21 (G): 5.607 ----- ----- 0.459 ----- 0.778 RESID 22 (C): 1.923 0.535 ----- 1.823 7.941 0.467 RESID 23 (G): -3.226 ----- ----- 0.805 ----- 0.400 RESID 24 (G): -2.756 ----- ----- 0.261 ----- -0.008 RESID 25 (G): 1.007 ----- ----- 0.955 ----- -0.019 RESID 26 (A): -0.579 0.005 ----- 0.292 0.196 0.118 RESID 27 (V): 1.086 -0.051 ----- 1.630 0.093 0.516 RESID 28 (A): 1.219 0.170 ----- 0.715 0.571 -0.142 RESID 29 (C): -3.010 0.230 ----- -6.264 12.423 0.502 RESID 30 (Q): 2.340 -0.020 ----- 0.763 0.498 0.042 RESID 31 (N): 0.066 0.200 ----- 2.816 -0.045 0.668 RESID 32 (Y): 0.575 -0.394 ----- 0.929 0.094 1.044 RESID 33 (R): -2.071 -0.278 ----- 0.859 0.426 0.138 RESID 34 (Q): -2.463 0.041 ----- -0.328 0.731 0.126 RESID 35 (F): -3.642 0.496 ----- -1.349 1.190 0.074 RESID 36 (C): -2.334 0.356 ----- -2.026 17.000 -0.235 DATA CS_STAT_INFO N RMS: 2.374 ppm Count: 35 Average Difference: -0.036 +/- 2.408 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 42 Average Difference: -0.103 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.570 ppm Count: 35 Average Difference: -0.014 +/- 1.593 ppm DATA CS_STAT_INFO CB RMS: 5.962 ppm Count: 28 Average Difference: -3.027 +/- 5.231 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 35 Average Difference: -0.141 +/- 0.454 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.139 121.139 118.662 2.477 RESID 2 (L): HA 4.416 4.416 3.867 0.549 RESID 2 (L): CA 55.001 55.001 55.036 -0.035 RESID 2 (L): CB 43.955 43.955 40.403 3.552 RESID 2 (L): H 8.344 8.344 8.108 0.236 RESID 3 (G): N 108.320 108.320 105.505 2.815 RESID 3 (G): CA 44.497 44.497 43.995 0.502 RESID 3 (G): H 8.344 8.344 7.828 0.516 RESID 4 (K): N 119.456 119.456 120.539 -1.083 RESID 4 (K): HA 3.988 3.988 4.143 -0.155 RESID 4 (K): CA 54.781 54.781 57.483 -2.702 RESID 4 (K): CB 41.125 41.125 32.143 8.982 RESID 4 (K): H 8.494 8.494 8.275 0.219 RESID 5 (A): N 121.755 121.755 126.528 -4.773 RESID 5 (A): HA 4.264 4.264 3.986 0.278 RESID 5 (A): CA 55.360 55.360 54.080 1.280 RESID 5 (A): CB 18.172 18.172 17.233 0.940 RESID 5 (A): H 8.748 8.748 8.922 -0.174 RESID 6 (Q): N 119.671 119.671 118.469 1.202 RESID 6 (Q): HA 4.217 4.217 4.110 0.107 RESID 6 (Q): CA 59.309 59.309 58.630 0.679 RESID 6 (Q): CB 28.519 28.519 28.799 -0.280 RESID 6 (Q): H 8.148 8.148 7.814 0.334 RESID 7 (C): N 119.391 119.391 118.776 0.615 RESID 7 (C): HA 4.636 4.636 4.243 0.393 RESID 7 (C): CA 60.891 60.891 62.799 -1.908 RESID 7 (C): CB 40.744 40.744 26.224 14.520 RESID 7 (C): H 8.623 8.623 8.171 0.452 RESID 8 (A): N 124.035 124.035 121.643 2.392 RESID 8 (A): HA 4.404 4.404 4.248 0.156 RESID 8 (A): CA 55.588 55.588 55.367 0.222 RESID 8 (A): CB 17.749 17.749 18.267 -0.518 RESID 8 (A): H 8.498 8.498 8.488 0.010 RESID 9 (A): N 120.921 120.921 121.132 -0.211 RESID 9 (A): HA 4.277 4.277 4.125 0.152 RESID 9 (A): CA 55.352 55.352 54.783 0.569 RESID 9 (A): CB 18.019 18.019 18.241 -0.222 RESID 9 (A): H 7.724 7.724 8.215 -0.491 RESID 10 (L): N 119.961 119.961 121.192 -1.231 RESID 10 (L): HA 4.244 4.244 4.156 0.088 RESID 10 (L): CA 57.752 57.752 58.294 -0.542 RESID 10 (L): CB 43.619 43.619 41.865 1.754 RESID 10 (L): H 8.184 8.184 7.835 0.349 RESID 11 (W): N 120.212 120.212 119.681 0.531 RESID 11 (W): HA 3.701 3.701 4.409 -0.708 RESID 11 (W): CA 60.555 60.555 59.760 0.795 RESID 11 (W): CB 28.132 28.132 29.190 -1.058 RESID 11 (W): H 8.788 8.788 7.895 0.893 RESID 12 (L): N 117.556 117.556 121.213 -3.657 RESID 12 (L): HA 3.803 3.803 2.965 0.838 RESID 12 (L): CA 58.041 58.041 57.744 0.297 RESID 12 (L): CB 41.819 41.819 41.880 -0.061 RESID 12 (L): H 7.733 7.733 8.267 -0.534 RESID 13 (Q): N 118.567 118.567 117.747 0.820 RESID 13 (Q): HA 3.947 3.947 3.871 0.076 RESID 13 (Q): CA 58.688 58.688 58.834 -0.146 RESID 13 (Q): CB 29.016 29.016 27.964 1.052 RESID 13 (Q): H 7.738 7.738 8.650 -0.912 RESID 14 (C): N 118.351 118.351 116.770 1.581 RESID 14 (C): HA 4.335 4.335 4.138 0.197 RESID 14 (C): CA 57.758 57.758 61.769 -4.011 RESID 14 (C): CB 38.714 38.714 26.011 12.703 RESID 14 (C): H 8.213 8.213 7.524 0.689 RESID 15 (A): N 121.693 121.693 120.334 1.359 RESID 15 (A): HA 3.766 3.766 4.011 -0.245 RESID 15 (A): CA 54.049 54.049 54.184 -0.135 RESID 15 (A): CB 17.783 17.783 18.518 -0.735 RESID 15 (A): H 8.173 8.173 7.349 0.824 RESID 16 (S): N 111.866 111.866 113.281 -1.415 RESID 16 (S): HA 4.337 4.337 4.259 0.078 RESID 16 (S): CA 59.453 59.453 60.055 -0.602 RESID 16 (S): CB 63.733 63.733 63.637 0.096 RESID 16 (S): H 7.607 7.607 7.449 0.158 RESID 17 (G): N 109.738 109.738 106.006 3.732 RESID 17 (G): CA 45.606 45.606 45.286 0.320 RESID 17 (G): H 7.841 7.841 8.479 -0.638 RESID 18 (G): N 108.279 108.279 108.346 -0.067 RESID 18 (G): CA 45.800 45.800 46.075 -0.275 RESID 18 (G): H 8.158 8.158 7.700 0.458 RESID 19 (T): N 113.347 113.347 110.171 3.176 RESID 19 (T): HA 4.359 4.359 4.525 -0.166 RESID 19 (T): CA 62.334 62.334 59.762 2.572 RESID 19 (T): CB 69.872 69.872 71.057 -1.185 RESID 19 (T): H 8.064 8.064 7.789 0.275 RESID 20 (I): N 122.333 122.333 120.074 2.259 RESID 20 (I): HA 4.145 4.145 3.992 0.153 RESID 20 (I): CA 61.909 61.909 63.073 -1.164 RESID 20 (I): CB 38.328 38.328 37.950 0.378 RESID 20 (I): H 8.061 8.061 8.352 -0.291 RESID 21 (G): N 112.495 112.495 107.747 4.748 RESID 21 (G): CA 45.302 45.302 44.905 0.397 RESID 21 (G): H 8.423 8.423 7.974 0.449 RESID 22 (C): N 120.376 120.376 118.016 2.360 RESID 22 (C): HA 4.673 4.673 4.202 0.471 RESID 22 (C): CA 61.077 61.077 59.233 1.844 RESID 22 (C): CB 33.832 33.832 26.102 7.730 RESID 22 (C): H 8.284 8.284 7.550 0.734 RESID 23 (G): N 112.782 112.782 116.628 -3.846 RESID 23 (G): CA 45.985 45.985 44.872 1.113 RESID 23 (G): H 8.656 8.656 8.322 0.334 RESID 24 (G): N 108.819 108.819 111.144 -2.325 RESID 24 (G): CA 45.478 45.478 45.241 0.237 RESID 24 (G): H 8.371 8.371 8.512 -0.141 RESID 25 (G): N 109.405 109.405 107.628 1.777 RESID 25 (G): CA 46.140 46.140 45.177 0.963 RESID 25 (G): H 8.397 8.397 8.709 -0.312 RESID 26 (A): N 123.138 123.138 123.682 -0.544 RESID 26 (A): HA 4.161 4.161 4.136 0.025 RESID 26 (A): CA 54.815 54.815 54.552 0.263 RESID 26 (A): CB 18.820 18.820 18.611 0.209 RESID 26 (A): H 8.064 8.064 7.932 0.132 RESID 27 (V): N 119.932 119.932 118.838 1.094 RESID 27 (V): HA 3.775 3.775 3.845 -0.070 RESID 27 (V): CA 65.836 65.836 63.741 2.095 RESID 27 (V): CB 31.908 31.908 31.683 0.225 RESID 27 (V): H 8.102 8.102 7.632 0.470 RESID 28 (A): N 122.939 122.939 121.672 1.267 RESID 28 (A): HA 4.249 4.249 4.122 0.127 RESID 28 (A): CA 55.751 55.751 55.072 0.679 RESID 28 (A): CB 18.360 18.360 17.893 0.467 RESID 28 (A): H 8.032 8.032 7.365 0.667 RESID 29 (C): N 114.339 114.339 117.222 -2.883 RESID 29 (C): HA 4.452 4.452 4.230 0.222 RESID 29 (C): CA 56.997 56.997 63.378 -6.381 RESID 29 (C): CB 38.880 38.880 26.463 12.417 RESID 29 (C): H 8.278 8.278 7.796 0.482 RESID 30 (Q): N 121.500 121.500 119.059 2.441 RESID 30 (Q): HA 4.086 4.086 4.112 -0.026 RESID 30 (Q): CA 59.203 59.203 58.435 0.768 RESID 30 (Q): CB 28.233 28.233 27.727 0.506 RESID 30 (Q): H 8.118 8.118 8.019 0.099 RESID 31 (N): N 119.134 119.134 119.062 0.072 RESID 31 (N): HA 4.532 4.532 4.360 0.172 RESID 31 (N): CA 59.417 59.417 56.612 2.805 RESID 31 (N): CB 38.533 38.533 38.607 -0.074 RESID 31 (N): H 8.724 8.724 8.085 0.639 RESID 32 (Y): N 122.198 122.198 121.718 0.480 RESID 32 (Y): HA 3.895 3.895 4.290 -0.395 RESID 32 (Y): CA 62.984 62.984 62.127 0.857 RESID 32 (Y): CB 38.643 38.643 38.531 0.112 RESID 32 (Y): H 8.869 8.869 7.822 1.047 RESID 33 (R): N 117.088 117.088 118.944 -1.856 RESID 33 (R): HA 3.904 3.904 4.188 -0.284 RESID 33 (R): CA 59.299 59.299 58.881 0.418 RESID 33 (R): CB 30.135 30.135 29.877 0.258 RESID 33 (R): H 8.068 8.068 7.937 0.131 RESID 34 (Q): N 115.563 115.563 117.994 -2.431 RESID 34 (Q): HA 3.947 3.947 3.929 0.018 RESID 34 (Q): CA 58.242 58.242 58.323 -0.081 RESID 34 (Q): CB 29.327 29.327 28.643 0.684 RESID 34 (Q): H 7.705 7.705 7.508 0.197 RESID 35 (F): N 113.257 113.257 117.397 -4.140 RESID 35 (F): HA 4.986 4.986 4.447 0.539 RESID 35 (F): CA 58.275 58.275 59.887 -1.612 RESID 35 (F): CB 41.424 41.424 40.351 1.073 RESID 35 (F): H 7.993 7.993 7.951 0.042 RESID 36 (C): N 117.360 117.360 119.209 -1.849 RESID 36 (C): HA 4.857 4.857 4.539 0.318 RESID 36 (C): CA 55.826 55.826 57.645 -1.819 RESID 36 (C): CB 43.065 43.065 26.162 16.903 RESID 36 (C): H 8.095 8.095 8.229 -0.134 N HA C CA CB H RESID 3 (G): 2.815 ----- ----- 0.502 ----- 0.516 RESID 4 (K): -1.083 -0.155 ----- -2.702 8.982 0.219 RESID 5 (A): -4.773 0.278 ----- 1.280 0.940 -0.174 RESID 6 (Q): 1.202 0.107 ----- 0.679 -0.280 0.334 RESID 7 (C): 0.615 0.393 ----- -1.908 14.520 0.452 RESID 8 (A): 2.392 0.156 ----- 0.222 -0.518 0.010 RESID 9 (A): -0.211 0.152 ----- 0.569 -0.222 -0.491 RESID 10 (L): -1.231 0.088 ----- -0.542 1.754 0.349 RESID 11 (W): 0.531 -0.708 ----- 0.795 -1.058 0.893 RESID 12 (L): -3.657 0.838 ----- 0.297 -0.061 -0.534 RESID 13 (Q): 0.820 0.076 ----- -0.146 1.052 -0.912 RESID 14 (C): 1.581 0.197 ----- -4.011 12.703 0.689 RESID 15 (A): 1.359 -0.245 ----- -0.135 -0.735 0.824 RESID 16 (S): -1.415 0.078 ----- -0.602 0.096 0.158 RESID 17 (G): 3.732 ----- ----- 0.320 ----- -0.638 RESID 18 (G): -0.067 ----- ----- -0.275 ----- 0.458 RESID 19 (T): 3.176 -0.166 ----- 2.572 -1.185 0.275 RESID 20 (I): 2.259 0.153 ----- -1.164 0.378 -0.291 RESID 21 (G): 4.748 ----- ----- 0.397 ----- 0.449 RESID 22 (C): 2.360 0.471 ----- 1.844 7.730 0.734 RESID 23 (G): -3.846 ----- ----- 1.113 ----- 0.334 RESID 24 (G): -2.325 ----- ----- 0.237 ----- -0.141 RESID 25 (G): 1.777 ----- ----- 0.963 ----- -0.312 RESID 26 (A): -0.544 0.025 ----- 0.263 0.209 0.132 RESID 27 (V): 1.094 -0.070 ----- 2.095 0.225 0.470 RESID 28 (A): 1.267 0.127 ----- 0.679 0.467 0.667 RESID 29 (C): -2.883 0.222 ----- -6.381 12.417 0.482 RESID 30 (Q): 2.441 -0.026 ----- 0.768 0.506 0.099 RESID 31 (N): 0.072 0.172 ----- 2.805 -0.074 0.639 RESID 32 (Y): 0.480 -0.395 ----- 0.857 0.112 1.047 RESID 33 (R): -1.856 -0.284 ----- 0.418 0.258 0.131 RESID 34 (Q): -2.431 0.018 ----- -0.081 0.684 0.197 RESID 35 (F): -4.140 0.539 ----- -1.612 1.073 0.042 RESID 36 (C): -1.849 0.318 ----- -1.819 16.903 -0.134 DATA CS_STAT_INFO N RMS: 2.366 ppm Count: 35 Average Difference: -0.140 +/- 2.396 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 42 Average Difference: -0.120 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.740 ppm Count: 35 Average Difference: 0.050 +/- 1.765 ppm DATA CS_STAT_INFO CB RMS: 5.904 ppm Count: 28 Average Difference: -2.872 +/- 5.253 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 35 Average Difference: -0.206 +/- 0.452 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.139 121.139 119.403 1.736 RESID 2 (L): HA 4.416 4.416 3.737 0.679 RESID 2 (L): CA 55.001 55.001 55.241 -0.240 RESID 2 (L): CB 43.955 43.955 41.998 1.957 RESID 2 (L): H 8.344 8.344 8.020 0.324 RESID 3 (G): N 108.320 108.320 105.998 2.322 RESID 3 (G): CA 44.497 44.497 44.048 0.449 RESID 3 (G): H 8.344 8.344 8.138 0.206 RESID 4 (K): N 119.456 119.456 119.410 0.046 RESID 4 (K): HA 3.988 3.988 4.285 -0.296 RESID 4 (K): CA 54.781 54.781 57.561 -2.780 RESID 4 (K): CB 41.125 41.125 32.317 8.808 RESID 4 (K): H 8.494 8.494 8.523 -0.029 RESID 5 (A): N 121.755 121.755 125.875 -4.120 RESID 5 (A): HA 4.264 4.264 3.971 0.293 RESID 5 (A): CA 55.360 55.360 53.953 1.407 RESID 5 (A): CB 18.172 18.172 17.123 1.049 RESID 5 (A): H 8.748 8.748 8.874 -0.126 RESID 6 (Q): N 119.671 119.671 119.185 0.486 RESID 6 (Q): HA 4.217 4.217 4.128 0.089 RESID 6 (Q): CA 59.309 59.309 58.735 0.574 RESID 6 (Q): CB 28.519 28.519 28.775 -0.256 RESID 6 (Q): H 8.148 8.148 7.861 0.287 RESID 7 (C): N 119.391 119.391 118.569 0.822 RESID 7 (C): HA 4.636 4.636 4.277 0.359 RESID 7 (C): CA 60.891 60.891 63.134 -2.243 RESID 7 (C): CB 40.744 40.744 26.257 14.487 RESID 7 (C): H 8.623 8.623 8.205 0.418 RESID 8 (A): N 124.035 124.035 121.591 2.444 RESID 8 (A): HA 4.404 4.404 4.307 0.097 RESID 8 (A): CA 55.588 55.588 55.395 0.193 RESID 8 (A): CB 17.749 17.749 18.268 -0.519 RESID 8 (A): H 8.498 8.498 8.443 0.055 RESID 9 (A): N 120.921 120.921 121.180 -0.259 RESID 9 (A): HA 4.277 4.277 4.101 0.176 RESID 9 (A): CA 55.352 55.352 54.873 0.479 RESID 9 (A): CB 18.019 18.019 18.232 -0.213 RESID 9 (A): H 7.724 7.724 8.287 -0.563 RESID 10 (L): N 119.961 119.961 120.324 -0.363 RESID 10 (L): HA 4.244 4.244 4.178 0.066 RESID 10 (L): CA 57.752 57.752 57.899 -0.147 RESID 10 (L): CB 43.619 43.619 41.898 1.721 RESID 10 (L): H 8.184 8.184 7.648 0.536 RESID 11 (W): N 120.212 120.212 119.465 0.747 RESID 11 (W): HA 3.701 3.701 4.410 -0.709 RESID 11 (W): CA 60.555 60.555 59.598 0.957 RESID 11 (W): CB 28.132 28.132 29.455 -1.323 RESID 11 (W): H 8.788 8.788 7.849 0.939 RESID 12 (L): N 117.556 117.556 119.995 -2.439 RESID 12 (L): HA 3.803 3.803 3.142 0.661 RESID 12 (L): CA 58.041 58.041 57.720 0.321 RESID 12 (L): CB 41.819 41.819 41.851 -0.032 RESID 12 (L): H 7.733 7.733 8.333 -0.600 RESID 13 (Q): N 118.567 118.567 118.478 0.089 RESID 13 (Q): HA 3.947 3.947 3.959 -0.012 RESID 13 (Q): CA 58.688 58.688 58.744 -0.056 RESID 13 (Q): CB 29.016 29.016 28.106 0.910 RESID 13 (Q): H 7.738 7.738 8.516 -0.778 RESID 14 (C): N 118.351 118.351 116.891 1.460 RESID 14 (C): HA 4.335 4.335 4.345 -0.010 RESID 14 (C): CA 57.758 57.758 59.886 -2.128 RESID 14 (C): CB 38.714 38.714 25.172 13.542 RESID 14 (C): H 8.213 8.213 7.576 0.637 RESID 15 (A): N 121.693 121.693 122.774 -1.081 RESID 15 (A): HA 3.766 3.766 3.904 -0.138 RESID 15 (A): CA 54.049 54.049 54.335 -0.286 RESID 15 (A): CB 17.783 17.783 18.546 -0.763 RESID 15 (A): H 8.173 8.173 7.631 0.542 RESID 16 (S): N 111.866 111.866 112.331 -0.465 RESID 16 (S): HA 4.337 4.337 4.482 -0.145 RESID 16 (S): CA 59.453 59.453 59.006 0.447 RESID 16 (S): CB 63.733 63.733 64.454 -0.721 RESID 16 (S): H 7.607 7.607 7.908 -0.301 RESID 17 (G): N 109.738 109.738 109.506 0.232 RESID 17 (G): CA 45.606 45.606 44.811 0.795 RESID 17 (G): H 7.841 7.841 7.664 0.177 RESID 18 (G): N 108.279 108.279 106.486 1.793 RESID 18 (G): CA 45.800 45.800 44.453 1.347 RESID 18 (G): H 8.158 8.158 7.637 0.521 RESID 19 (T): N 113.347 113.347 109.878 3.469 RESID 19 (T): HA 4.359 4.359 4.693 -0.334 RESID 19 (T): CA 62.334 62.334 60.209 2.125 RESID 19 (T): CB 69.872 69.872 71.628 -1.756 RESID 19 (T): H 8.064 8.064 7.839 0.225 RESID 20 (I): N 122.333 122.333 119.807 2.526 RESID 20 (I): HA 4.145 4.145 4.183 -0.037 RESID 20 (I): CA 61.909 61.909 62.208 -0.299 RESID 20 (I): CB 38.328 38.328 38.061 0.267 RESID 20 (I): H 8.061 8.061 8.646 -0.585 RESID 21 (G): N 112.495 112.495 105.808 6.687 RESID 21 (G): CA 45.302 45.302 44.869 0.433 RESID 21 (G): H 8.423 8.423 7.489 0.934 RESID 22 (C): N 120.376 120.376 118.075 2.301 RESID 22 (C): HA 4.673 4.673 4.188 0.485 RESID 22 (C): CA 61.077 61.077 58.184 2.893 RESID 22 (C): CB 33.832 33.832 28.413 5.418 RESID 22 (C): H 8.284 8.284 8.424 -0.140 RESID 23 (G): N 112.782 112.782 108.270 4.512 RESID 23 (G): CA 45.985 45.985 46.555 -0.570 RESID 23 (G): H 8.656 8.656 8.752 -0.096 RESID 24 (G): N 108.819 108.819 109.587 -0.768 RESID 24 (G): CA 45.478 45.478 46.129 -0.651 RESID 24 (G): H 8.371 8.371 8.224 0.147 RESID 25 (G): N 109.405 109.405 112.138 -2.733 RESID 25 (G): CA 46.140 46.140 46.486 -0.346 RESID 25 (G): H 8.397 8.397 8.639 -0.242 RESID 26 (A): N 123.138 123.138 124.884 -1.746 RESID 26 (A): HA 4.161 4.161 4.123 0.038 RESID 26 (A): CA 54.815 54.815 54.541 0.274 RESID 26 (A): CB 18.820 18.820 18.892 -0.072 RESID 26 (A): H 8.064 8.064 8.396 -0.332 RESID 27 (V): N 119.932 119.932 119.849 0.083 RESID 27 (V): HA 3.775 3.775 3.842 -0.067 RESID 27 (V): CA 65.836 65.836 64.400 1.435 RESID 27 (V): CB 31.908 31.908 31.515 0.393 RESID 27 (V): H 8.102 8.102 7.513 0.589 RESID 28 (A): N 122.939 122.939 121.868 1.071 RESID 28 (A): HA 4.249 4.249 4.097 0.152 RESID 28 (A): CA 55.751 55.751 54.958 0.793 RESID 28 (A): CB 18.360 18.360 17.726 0.634 RESID 28 (A): H 8.032 8.032 8.237 -0.205 RESID 29 (C): N 114.339 114.339 117.012 -2.673 RESID 29 (C): HA 4.452 4.452 4.274 0.178 RESID 29 (C): CA 56.997 56.997 63.033 -6.037 RESID 29 (C): CB 38.880 38.880 26.423 12.457 RESID 29 (C): H 8.278 8.278 7.827 0.451 RESID 30 (Q): N 121.500 121.500 120.550 0.950 RESID 30 (Q): HA 4.086 4.086 4.112 -0.026 RESID 30 (Q): CA 59.203 59.203 58.420 0.782 RESID 30 (Q): CB 28.233 28.233 27.504 0.729 RESID 30 (Q): H 8.118 8.118 8.133 -0.015 RESID 31 (N): N 119.134 119.134 119.131 0.003 RESID 31 (N): HA 4.532 4.532 4.279 0.253 RESID 31 (N): CA 59.417 59.417 56.605 2.812 RESID 31 (N): CB 38.533 38.533 38.545 -0.012 RESID 31 (N): H 8.724 8.724 8.121 0.603 RESID 32 (Y): N 122.198 122.198 121.759 0.439 RESID 32 (Y): HA 3.895 3.895 4.302 -0.407 RESID 32 (Y): CA 62.984 62.984 61.923 1.061 RESID 32 (Y): CB 38.643 38.643 38.545 0.098 RESID 32 (Y): H 8.869 8.869 7.773 1.096 RESID 33 (R): N 117.088 117.088 119.430 -2.342 RESID 33 (R): HA 3.904 3.904 4.185 -0.281 RESID 33 (R): CA 59.299 59.299 58.534 0.765 RESID 33 (R): CB 30.135 30.135 29.457 0.678 RESID 33 (R): H 8.068 8.068 8.038 0.030 RESID 34 (Q): N 115.563 115.563 117.803 -2.240 RESID 34 (Q): HA 3.947 3.947 3.942 0.005 RESID 34 (Q): CA 58.242 58.242 57.936 0.306 RESID 34 (Q): CB 29.327 29.327 28.217 1.110 RESID 34 (Q): H 7.705 7.705 7.607 0.098 RESID 35 (F): N 113.257 113.257 117.401 -4.144 RESID 35 (F): HA 4.986 4.986 4.427 0.559 RESID 35 (F): CA 58.275 58.275 59.714 -1.438 RESID 35 (F): CB 41.424 41.424 40.056 1.367 RESID 35 (F): H 7.993 7.993 7.862 0.131 RESID 36 (C): N 117.360 117.360 119.762 -2.402 RESID 36 (C): HA 4.857 4.857 4.433 0.424 RESID 36 (C): CA 55.826 55.826 58.105 -2.280 RESID 36 (C): CB 43.065 43.065 25.433 17.632 RESID 36 (C): H 8.095 8.095 8.406 -0.311 N HA C CA CB H RESID 3 (G): 2.322 ----- ----- 0.449 ----- 0.206 RESID 4 (K): 0.046 -0.296 ----- -2.780 8.808 -0.029 RESID 5 (A): -4.120 0.293 ----- 1.407 1.049 -0.126 RESID 6 (Q): 0.486 0.089 ----- 0.574 -0.256 0.287 RESID 7 (C): 0.822 0.359 ----- -2.243 14.487 0.418 RESID 8 (A): 2.444 0.097 ----- 0.193 -0.519 0.055 RESID 9 (A): -0.259 0.176 ----- 0.479 -0.213 -0.563 RESID 10 (L): -0.363 0.066 ----- -0.147 1.721 0.536 RESID 11 (W): 0.747 -0.709 ----- 0.957 -1.323 0.939 RESID 12 (L): -2.439 0.661 ----- 0.321 -0.032 -0.600 RESID 13 (Q): 0.089 -0.012 ----- -0.056 0.910 -0.778 RESID 14 (C): 1.460 -0.010 ----- -2.128 13.542 0.637 RESID 15 (A): -1.081 -0.138 ----- -0.286 -0.763 0.542 RESID 16 (S): -0.465 -0.145 ----- 0.447 -0.721 -0.301 RESID 17 (G): 0.232 ----- ----- 0.795 ----- 0.177 RESID 18 (G): 1.793 ----- ----- 1.347 ----- 0.521 RESID 19 (T): 3.469 -0.334 ----- 2.125 -1.756 0.225 RESID 20 (I): 2.526 -0.037 ----- -0.299 0.267 -0.585 RESID 21 (G): 6.687 ----- ----- 0.433 ----- 0.934 RESID 22 (C): 2.301 0.485 ----- 2.893 5.418 -0.140 RESID 23 (G): 4.512 ----- ----- -0.570 ----- -0.096 RESID 24 (G): -0.768 ----- ----- -0.651 ----- 0.147 RESID 25 (G): -2.733 ----- ----- -0.346 ----- -0.242 RESID 26 (A): -1.746 0.038 ----- 0.274 -0.072 -0.332 RESID 27 (V): 0.083 -0.067 ----- 1.435 0.393 0.589 RESID 28 (A): 1.071 0.152 ----- 0.793 0.634 -0.205 RESID 29 (C): -2.673 0.178 ----- -6.037 12.457 0.451 RESID 30 (Q): 0.950 -0.026 ----- 0.782 0.729 -0.015 RESID 31 (N): 0.003 0.253 ----- 2.812 -0.012 0.603 RESID 32 (Y): 0.439 -0.407 ----- 1.061 0.098 1.096 RESID 33 (R): -2.342 -0.281 ----- 0.765 0.678 0.030 RESID 34 (Q): -2.240 0.005 ----- 0.306 1.110 0.098 RESID 35 (F): -4.144 0.559 ----- -1.438 1.367 0.131 RESID 36 (C): -2.402 0.424 ----- -2.280 17.632 -0.311 DATA CS_STAT_INFO N RMS: 2.321 ppm Count: 35 Average Difference: -0.184 +/- 2.347 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 42 Average Difference: -0.105 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.645 ppm Count: 35 Average Difference: -0.033 +/- 1.669 ppm DATA CS_STAT_INFO CB RMS: 5.934 ppm Count: 28 Average Difference: -2.771 +/- 5.344 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 35 Average Difference: -0.132 +/- 0.458 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.139 121.139 118.149 2.990 RESID 2 (L): HA 4.416 4.416 3.884 0.532 RESID 2 (L): CA 55.001 55.001 54.874 0.127 RESID 2 (L): CB 43.955 43.955 40.821 3.134 RESID 2 (L): H 8.344 8.344 8.489 -0.145 RESID 3 (G): N 108.320 108.320 105.426 2.894 RESID 3 (G): CA 44.497 44.497 43.980 0.517 RESID 3 (G): H 8.344 8.344 7.816 0.528 RESID 4 (K): N 119.456 119.456 120.477 -1.021 RESID 4 (K): HA 3.988 3.988 4.150 -0.162 RESID 4 (K): CA 54.781 54.781 57.438 -2.657 RESID 4 (K): CB 41.125 41.125 32.128 8.997 RESID 4 (K): H 8.494 8.494 8.274 0.220 RESID 5 (A): N 121.755 121.755 126.644 -4.889 RESID 5 (A): HA 4.264 4.264 3.976 0.288 RESID 5 (A): CA 55.360 55.360 54.091 1.269 RESID 5 (A): CB 18.172 18.172 17.208 0.964 RESID 5 (A): H 8.748 8.748 8.938 -0.190 RESID 6 (Q): N 119.671 119.671 118.332 1.339 RESID 6 (Q): HA 4.217 4.217 4.105 0.112 RESID 6 (Q): CA 59.309 59.309 58.677 0.632 RESID 6 (Q): CB 28.519 28.519 28.785 -0.266 RESID 6 (Q): H 8.148 8.148 7.828 0.320 RESID 7 (C): N 119.391 119.391 118.827 0.564 RESID 7 (C): HA 4.636 4.636 4.229 0.407 RESID 7 (C): CA 60.891 60.891 62.853 -1.962 RESID 7 (C): CB 40.744 40.744 26.225 14.519 RESID 7 (C): H 8.623 8.623 8.116 0.507 RESID 8 (A): N 124.035 124.035 121.585 2.450 RESID 8 (A): HA 4.404 4.404 4.251 0.153 RESID 8 (A): CA 55.588 55.588 55.333 0.256 RESID 8 (A): CB 17.749 17.749 18.280 -0.531 RESID 8 (A): H 8.498 8.498 8.459 0.039 RESID 9 (A): N 120.921 120.921 121.281 -0.360 RESID 9 (A): HA 4.277 4.277 4.110 0.167 RESID 9 (A): CA 55.352 55.352 54.815 0.537 RESID 9 (A): CB 18.019 18.019 18.251 -0.232 RESID 9 (A): H 7.724 7.724 8.278 -0.554 RESID 10 (L): N 119.961 119.961 120.531 -0.570 RESID 10 (L): HA 4.244 4.244 4.142 0.102 RESID 10 (L): CA 57.752 57.752 58.001 -0.249 RESID 10 (L): CB 43.619 43.619 41.846 1.772 RESID 10 (L): H 8.184 8.184 7.851 0.333 RESID 11 (W): N 120.212 120.212 118.785 1.427 RESID 11 (W): HA 3.701 3.701 4.457 -0.756 RESID 11 (W): CA 60.555 60.555 59.360 1.195 RESID 11 (W): CB 28.132 28.132 29.007 -0.875 RESID 11 (W): H 8.788 8.788 7.722 1.066 RESID 12 (L): N 117.556 117.556 120.631 -3.075 RESID 12 (L): HA 3.803 3.803 3.176 0.627 RESID 12 (L): CA 58.041 58.041 56.776 1.265 RESID 12 (L): CB 41.819 41.819 41.521 0.298 RESID 12 (L): H 7.733 7.733 8.028 -0.295 RESID 13 (Q): N 118.567 118.567 118.872 -0.305 RESID 13 (Q): HA 3.947 3.947 3.886 0.061 RESID 13 (Q): CA 58.688 58.688 59.101 -0.413 RESID 13 (Q): CB 29.016 29.016 28.384 0.631 RESID 13 (Q): H 7.738 7.738 8.783 -1.045 RESID 14 (C): N 118.351 118.351 116.894 1.457 RESID 14 (C): HA 4.335 4.335 4.342 -0.007 RESID 14 (C): CA 57.758 57.758 59.865 -2.107 RESID 14 (C): CB 38.714 38.714 25.001 13.713 RESID 14 (C): H 8.213 8.213 7.592 0.621 RESID 15 (A): N 121.693 121.693 122.801 -1.108 RESID 15 (A): HA 3.766 3.766 3.937 -0.171 RESID 15 (A): CA 54.049 54.049 54.394 -0.345 RESID 15 (A): CB 17.783 17.783 18.663 -0.880 RESID 15 (A): H 8.173 8.173 7.607 0.566 RESID 16 (S): N 111.866 111.866 112.223 -0.357 RESID 16 (S): HA 4.337 4.337 4.509 -0.172 RESID 16 (S): CA 59.453 59.453 58.285 1.168 RESID 16 (S): CB 63.733 63.733 64.475 -0.742 RESID 16 (S): H 7.607 7.607 7.956 -0.349 RESID 17 (G): N 109.738 109.738 109.539 0.199 RESID 17 (G): CA 45.606 45.606 44.565 1.041 RESID 17 (G): H 7.841 7.841 7.657 0.184 RESID 18 (G): N 108.279 108.279 107.747 0.532 RESID 18 (G): CA 45.800 45.800 44.233 1.567 RESID 18 (G): H 8.158 8.158 8.008 0.150 RESID 19 (T): N 113.347 113.347 113.688 -0.341 RESID 19 (T): HA 4.359 4.359 4.532 -0.173 RESID 19 (T): CA 62.334 62.334 60.572 1.762 RESID 19 (T): CB 69.872 69.872 71.398 -1.526 RESID 19 (T): H 8.064 8.064 7.813 0.251 RESID 20 (I): N 122.333 122.333 123.942 -1.609 RESID 20 (I): HA 4.145 4.145 3.995 0.150 RESID 20 (I): CA 61.909 61.909 63.159 -1.250 RESID 20 (I): CB 38.328 38.328 38.121 0.207 RESID 20 (I): H 8.061 8.061 8.773 -0.712 RESID 21 (G): N 112.495 112.495 106.304 6.191 RESID 21 (G): CA 45.302 45.302 44.598 0.704 RESID 21 (G): H 8.423 8.423 8.058 0.365 RESID 22 (C): N 120.376 120.376 118.374 2.002 RESID 22 (C): HA 4.673 4.673 4.132 0.541 RESID 22 (C): CA 61.077 61.077 59.288 1.789 RESID 22 (C): CB 33.832 33.832 25.255 8.577 RESID 22 (C): H 8.284 8.284 7.282 1.002 RESID 23 (G): N 112.782 112.782 115.515 -2.733 RESID 23 (G): CA 45.985 45.985 44.948 1.037 RESID 23 (G): H 8.656 8.656 8.307 0.349 RESID 24 (G): N 108.819 108.819 111.707 -2.888 RESID 24 (G): CA 45.478 45.478 45.159 0.319 RESID 24 (G): H 8.371 8.371 8.420 -0.049 RESID 25 (G): N 109.405 109.405 107.393 2.012 RESID 25 (G): CA 46.140 46.140 46.020 0.120 RESID 25 (G): H 8.397 8.397 8.616 -0.219 RESID 26 (A): N 123.138 123.138 123.449 -0.311 RESID 26 (A): HA 4.161 4.161 4.084 0.077 RESID 26 (A): CA 54.815 54.815 54.340 0.475 RESID 26 (A): CB 18.820 18.820 18.412 0.408 RESID 26 (A): H 8.064 8.064 7.792 0.272 RESID 27 (V): N 119.932 119.932 118.880 1.052 RESID 27 (V): HA 3.775 3.775 3.843 -0.068 RESID 27 (V): CA 65.836 65.836 64.090 1.746 RESID 27 (V): CB 31.908 31.908 31.843 0.065 RESID 27 (V): H 8.102 8.102 7.629 0.473 RESID 28 (A): N 122.939 122.939 121.914 1.025 RESID 28 (A): HA 4.249 4.249 4.080 0.169 RESID 28 (A): CA 55.751 55.751 55.084 0.667 RESID 28 (A): CB 18.360 18.360 17.818 0.542 RESID 28 (A): H 8.032 8.032 7.969 0.063 RESID 29 (C): N 114.339 114.339 117.143 -2.804 RESID 29 (C): HA 4.452 4.452 4.223 0.229 RESID 29 (C): CA 56.997 56.997 63.269 -6.272 RESID 29 (C): CB 38.880 38.880 26.597 12.283 RESID 29 (C): H 8.278 8.278 7.770 0.508 RESID 30 (Q): N 121.500 121.500 119.119 2.381 RESID 30 (Q): HA 4.086 4.086 4.105 -0.019 RESID 30 (Q): CA 59.203 59.203 58.448 0.755 RESID 30 (Q): CB 28.233 28.233 27.708 0.525 RESID 30 (Q): H 8.118 8.118 8.079 0.039 RESID 31 (N): N 119.134 119.134 119.087 0.047 RESID 31 (N): HA 4.532 4.532 4.348 0.184 RESID 31 (N): CA 59.417 59.417 56.627 2.790 RESID 31 (N): CB 38.533 38.533 38.598 -0.065 RESID 31 (N): H 8.724 8.724 8.076 0.648 RESID 32 (Y): N 122.198 122.198 121.717 0.481 RESID 32 (Y): HA 3.895 3.895 4.289 -0.394 RESID 32 (Y): CA 62.984 62.984 62.158 0.826 RESID 32 (Y): CB 38.643 38.643 38.508 0.135 RESID 32 (Y): H 8.869 8.869 7.842 1.027 RESID 33 (R): N 117.088 117.088 119.053 -1.965 RESID 33 (R): HA 3.904 3.904 4.149 -0.245 RESID 33 (R): CA 59.299 59.299 58.963 0.336 RESID 33 (R): CB 30.135 30.135 29.805 0.330 RESID 33 (R): H 8.068 8.068 7.995 0.073 RESID 34 (Q): N 115.563 115.563 117.928 -2.365 RESID 34 (Q): HA 3.947 3.947 3.925 0.022 RESID 34 (Q): CA 58.242 58.242 58.358 -0.116 RESID 34 (Q): CB 29.327 29.327 28.648 0.679 RESID 34 (Q): H 7.705 7.705 7.562 0.143 RESID 35 (F): N 113.257 113.257 117.161 -3.904 RESID 35 (F): HA 4.986 4.986 4.448 0.538 RESID 35 (F): CA 58.275 58.275 59.864 -1.589 RESID 35 (F): CB 41.424 41.424 40.402 1.022 RESID 35 (F): H 7.993 7.993 7.879 0.114 RESID 36 (C): N 117.360 117.360 119.425 -2.065 RESID 36 (C): HA 4.857 4.857 4.589 0.268 RESID 36 (C): CA 55.826 55.826 57.080 -1.254 RESID 36 (C): CB 43.065 43.065 26.168 16.897 RESID 36 (C): H 8.095 8.095 8.322 -0.227 N HA C CA CB H RESID 3 (G): 2.894 ----- ----- 0.517 ----- 0.528 RESID 4 (K): -1.021 -0.162 ----- -2.657 8.997 0.220 RESID 5 (A): -4.889 0.288 ----- 1.269 0.964 -0.190 RESID 6 (Q): 1.339 0.112 ----- 0.632 -0.266 0.320 RESID 7 (C): 0.564 0.407 ----- -1.962 14.519 0.507 RESID 8 (A): 2.450 0.153 ----- 0.256 -0.531 0.039 RESID 9 (A): -0.360 0.167 ----- 0.537 -0.232 -0.554 RESID 10 (L): -0.570 0.102 ----- -0.249 1.772 0.333 RESID 11 (W): 1.427 -0.756 ----- 1.195 -0.875 1.066 RESID 12 (L): -3.075 0.627 ----- 1.265 0.298 -0.295 RESID 13 (Q): -0.305 0.061 ----- -0.413 0.631 -1.045 RESID 14 (C): 1.457 -0.007 ----- -2.107 13.713 0.621 RESID 15 (A): -1.108 -0.171 ----- -0.345 -0.880 0.566 RESID 16 (S): -0.357 -0.172 ----- 1.168 -0.742 -0.349 RESID 17 (G): 0.199 ----- ----- 1.041 ----- 0.184 RESID 18 (G): 0.532 ----- ----- 1.567 ----- 0.150 RESID 19 (T): -0.341 -0.173 ----- 1.762 -1.526 0.251 RESID 20 (I): -1.609 0.150 ----- -1.250 0.207 -0.712 RESID 21 (G): 6.191 ----- ----- 0.704 ----- 0.365 RESID 22 (C): 2.002 0.541 ----- 1.789 8.577 1.002 RESID 23 (G): -2.733 ----- ----- 1.037 ----- 0.349 RESID 24 (G): -2.888 ----- ----- 0.319 ----- -0.049 RESID 25 (G): 2.012 ----- ----- 0.120 ----- -0.219 RESID 26 (A): -0.311 0.077 ----- 0.475 0.408 0.272 RESID 27 (V): 1.052 -0.068 ----- 1.746 0.065 0.473 RESID 28 (A): 1.025 0.169 ----- 0.667 0.542 0.063 RESID 29 (C): -2.804 0.229 ----- -6.272 12.283 0.508 RESID 30 (Q): 2.381 -0.019 ----- 0.755 0.525 0.039 RESID 31 (N): 0.047 0.184 ----- 2.790 -0.065 0.648 RESID 32 (Y): 0.481 -0.394 ----- 0.826 0.135 1.027 RESID 33 (R): -1.965 -0.245 ----- 0.336 0.330 0.073 RESID 34 (Q): -2.365 0.022 ----- -0.116 0.679 0.143 RESID 35 (F): -3.904 0.538 ----- -1.589 1.022 0.114 RESID 36 (C): -2.065 0.268 ----- -1.254 16.897 -0.227 DATA CS_STAT_INFO N RMS: 2.243 ppm Count: 35 Average Difference: 0.104 +/- 2.273 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 42 Average Difference: -0.119 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.623 ppm Count: 35 Average Difference: -0.134 +/- 1.641 ppm DATA CS_STAT_INFO CB RMS: 6.010 ppm Count: 28 Average Difference: -2.878 +/- 5.373 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 35 Average Difference: -0.174 +/- 0.464 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.139 121.139 120.312 0.827 RESID 2 (L): HA 4.416 4.416 4.002 0.414 RESID 2 (L): CA 55.001 55.001 55.001 0.000 RESID 2 (L): CB 43.955 43.955 41.373 2.582 RESID 2 (L): H 8.344 8.344 7.826 0.518 RESID 3 (G): N 108.320 108.320 111.276 -2.956 RESID 3 (G): CA 44.497 44.497 44.386 0.111 RESID 3 (G): H 8.344 8.344 7.919 0.425 RESID 4 (K): N 119.456 119.456 118.589 0.867 RESID 4 (K): HA 3.988 3.988 4.256 -0.268 RESID 4 (K): CA 54.781 54.781 57.663 -2.882 RESID 4 (K): CB 41.125 41.125 32.382 8.743 RESID 4 (K): H 8.494 8.494 8.494 -0.000 RESID 5 (A): N 121.755 121.755 126.561 -4.806 RESID 5 (A): HA 4.264 4.264 3.982 0.282 RESID 5 (A): CA 55.360 55.360 54.062 1.298 RESID 5 (A): CB 18.172 18.172 17.249 0.923 RESID 5 (A): H 8.748 8.748 8.933 -0.185 RESID 6 (Q): N 119.671 119.671 118.434 1.237 RESID 6 (Q): HA 4.217 4.217 4.092 0.125 RESID 6 (Q): CA 59.309 59.309 58.698 0.611 RESID 6 (Q): CB 28.519 28.519 28.826 -0.307 RESID 6 (Q): H 8.148 8.148 7.812 0.336 RESID 7 (C): N 119.391 119.391 118.568 0.823 RESID 7 (C): HA 4.636 4.636 4.258 0.378 RESID 7 (C): CA 60.891 60.891 63.510 -2.619 RESID 7 (C): CB 40.744 40.744 26.265 14.479 RESID 7 (C): H 8.623 8.623 8.207 0.416 RESID 8 (A): N 124.035 124.035 121.618 2.417 RESID 8 (A): HA 4.404 4.404 4.251 0.153 RESID 8 (A): CA 55.588 55.588 55.451 0.137 RESID 8 (A): CB 17.749 17.749 18.236 -0.487 RESID 8 (A): H 8.498 8.498 8.473 0.025 RESID 9 (A): N 120.921 120.921 121.097 -0.176 RESID 9 (A): HA 4.277 4.277 4.098 0.179 RESID 9 (A): CA 55.352 55.352 54.816 0.536 RESID 9 (A): CB 18.019 18.019 18.248 -0.229 RESID 9 (A): H 7.724 7.724 8.139 -0.415 RESID 10 (L): N 119.961 119.961 120.563 -0.602 RESID 10 (L): HA 4.244 4.244 4.152 0.092 RESID 10 (L): CA 57.752 57.752 57.967 -0.215 RESID 10 (L): CB 43.619 43.619 41.891 1.728 RESID 10 (L): H 8.184 8.184 7.796 0.388 RESID 11 (W): N 120.212 120.212 119.514 0.698 RESID 11 (W): HA 3.701 3.701 4.396 -0.695 RESID 11 (W): CA 60.555 60.555 59.741 0.814 RESID 11 (W): CB 28.132 28.132 29.378 -1.246 RESID 11 (W): H 8.788 8.788 8.064 0.724 RESID 12 (L): N 117.556 117.556 119.876 -2.320 RESID 12 (L): HA 3.803 3.803 3.015 0.788 RESID 12 (L): CA 58.041 58.041 57.597 0.444 RESID 12 (L): CB 41.819 41.819 41.837 -0.018 RESID 12 (L): H 7.733 7.733 8.288 -0.555 RESID 13 (Q): N 118.567 118.567 118.608 -0.041 RESID 13 (Q): HA 3.947 3.947 3.864 0.083 RESID 13 (Q): CA 58.688 58.688 58.946 -0.258 RESID 13 (Q): CB 29.016 29.016 27.851 1.165 RESID 13 (Q): H 7.738 7.738 8.649 -0.911 RESID 14 (C): N 118.351 118.351 116.931 1.420 RESID 14 (C): HA 4.335 4.335 4.150 0.185 RESID 14 (C): CA 57.758 57.758 60.311 -2.553 RESID 14 (C): CB 38.714 38.714 25.498 13.216 RESID 14 (C): H 8.213 8.213 7.490 0.723 RESID 15 (A): N 121.693 121.693 121.839 -0.146 RESID 15 (A): HA 3.766 3.766 3.940 -0.174 RESID 15 (A): CA 54.049 54.049 54.168 -0.119 RESID 15 (A): CB 17.783 17.783 18.690 -0.907 RESID 15 (A): H 8.173 8.173 7.610 0.563 RESID 16 (S): N 111.866 111.866 112.024 -0.158 RESID 16 (S): HA 4.337 4.337 4.492 -0.155 RESID 16 (S): CA 59.453 59.453 59.048 0.405 RESID 16 (S): CB 63.733 63.733 65.141 -1.408 RESID 16 (S): H 7.607 7.607 7.937 -0.330 RESID 17 (G): N 109.738 109.738 109.966 -0.228 RESID 17 (G): CA 45.606 45.606 44.996 0.610 RESID 17 (G): H 7.841 7.841 8.316 -0.475 RESID 18 (G): N 108.279 108.279 108.303 -0.024 RESID 18 (G): CA 45.800 45.800 44.311 1.489 RESID 18 (G): H 8.158 8.158 7.595 0.563 RESID 19 (T): N 113.347 113.347 112.624 0.723 RESID 19 (T): HA 4.359 4.359 4.351 0.008 RESID 19 (T): CA 62.334 62.334 60.383 1.951 RESID 19 (T): CB 69.872 69.872 70.393 -0.521 RESID 19 (T): H 8.064 8.064 7.304 0.760 RESID 20 (I): N 122.333 122.333 120.258 2.075 RESID 20 (I): HA 4.145 4.145 4.055 0.090 RESID 20 (I): CA 61.909 61.909 62.739 -0.830 RESID 20 (I): CB 38.328 38.328 37.569 0.759 RESID 20 (I): H 8.061 8.061 8.654 -0.593 RESID 21 (G): N 112.495 112.495 108.415 4.080 RESID 21 (G): CA 45.302 45.302 44.983 0.319 RESID 21 (G): H 8.423 8.423 7.844 0.579 RESID 22 (C): N 120.376 120.376 118.745 1.631 RESID 22 (C): HA 4.673 4.673 4.162 0.511 RESID 22 (C): CA 61.077 61.077 59.371 1.706 RESID 22 (C): CB 33.832 33.832 25.381 8.451 RESID 22 (C): H 8.284 8.284 7.645 0.639 RESID 23 (G): N 112.782 112.782 114.820 -2.038 RESID 23 (G): CA 45.985 45.985 44.961 1.024 RESID 23 (G): H 8.656 8.656 8.360 0.296 RESID 24 (G): N 108.819 108.819 111.149 -2.330 RESID 24 (G): CA 45.478 45.478 45.081 0.397 RESID 24 (G): H 8.371 8.371 8.365 0.006 RESID 25 (G): N 109.405 109.405 108.001 1.404 RESID 25 (G): CA 46.140 46.140 45.655 0.485 RESID 25 (G): H 8.397 8.397 8.688 -0.291 RESID 26 (A): N 123.138 123.138 124.357 -1.219 RESID 26 (A): HA 4.161 4.161 4.153 0.008 RESID 26 (A): CA 54.815 54.815 54.594 0.221 RESID 26 (A): CB 18.820 18.820 18.792 0.028 RESID 26 (A): H 8.064 8.064 7.941 0.123 RESID 27 (V): N 119.932 119.932 116.089 3.843 RESID 27 (V): HA 3.775 3.775 3.823 -0.048 RESID 27 (V): CA 65.836 65.836 64.869 0.967 RESID 27 (V): CB 31.908 31.908 30.354 1.554 RESID 27 (V): H 8.102 8.102 7.841 0.261 RESID 28 (A): N 122.939 122.939 122.664 0.275 RESID 28 (A): HA 4.249 4.249 4.062 0.187 RESID 28 (A): CA 55.751 55.751 55.206 0.545 RESID 28 (A): CB 18.360 18.360 18.071 0.289 RESID 28 (A): H 8.032 8.032 8.016 0.016 RESID 29 (C): N 114.339 114.339 117.517 -3.178 RESID 29 (C): HA 4.452 4.452 4.247 0.205 RESID 29 (C): CA 56.997 56.997 63.527 -6.530 RESID 29 (C): CB 38.880 38.880 26.155 12.725 RESID 29 (C): H 8.278 8.278 7.809 0.469 RESID 30 (Q): N 121.500 121.500 119.803 1.697 RESID 30 (Q): HA 4.086 4.086 4.069 0.017 RESID 30 (Q): CA 59.203 59.203 58.679 0.524 RESID 30 (Q): CB 28.233 28.233 27.917 0.316 RESID 30 (Q): H 8.118 8.118 8.055 0.063 RESID 31 (N): N 119.134 119.134 119.453 -0.319 RESID 31 (N): HA 4.532 4.532 4.426 0.106 RESID 31 (N): CA 59.417 59.417 56.708 2.709 RESID 31 (N): CB 38.533 38.533 38.580 -0.047 RESID 31 (N): H 8.724 8.724 7.870 0.854 RESID 32 (Y): N 122.198 122.198 121.549 0.649 RESID 32 (Y): HA 3.895 3.895 4.324 -0.429 RESID 32 (Y): CA 62.984 62.984 62.145 0.839 RESID 32 (Y): CB 38.643 38.643 38.452 0.191 RESID 32 (Y): H 8.869 8.869 8.033 0.836 RESID 33 (R): N 117.088 117.088 118.854 -1.766 RESID 33 (R): HA 3.904 3.904 4.199 -0.295 RESID 33 (R): CA 59.299 59.299 58.935 0.364 RESID 33 (R): CB 30.135 30.135 29.812 0.323 RESID 33 (R): H 8.068 8.068 7.885 0.183 RESID 34 (Q): N 115.563 115.563 117.948 -2.385 RESID 34 (Q): HA 3.947 3.947 3.950 -0.003 RESID 34 (Q): CA 58.242 58.242 58.204 0.038 RESID 34 (Q): CB 29.327 29.327 28.707 0.620 RESID 34 (Q): H 7.705 7.705 7.486 0.219 RESID 35 (F): N 113.257 113.257 117.462 -4.205 RESID 35 (F): HA 4.986 4.986 4.448 0.538 RESID 35 (F): CA 58.275 58.275 59.922 -1.647 RESID 35 (F): CB 41.424 41.424 40.435 0.989 RESID 35 (F): H 7.993 7.993 7.879 0.114 RESID 36 (C): N 117.360 117.360 119.231 -1.871 RESID 36 (C): HA 4.857 4.857 4.432 0.425 RESID 36 (C): CA 55.826 55.826 57.862 -2.036 RESID 36 (C): CB 43.065 43.065 25.547 17.518 RESID 36 (C): H 8.095 8.095 8.240 -0.145 N HA C CA CB H RESID 3 (G): -2.956 ----- ----- 0.111 ----- 0.425 RESID 4 (K): 0.867 -0.268 ----- -2.882 8.743 -0.000 RESID 5 (A): -4.806 0.282 ----- 1.298 0.923 -0.185 RESID 6 (Q): 1.237 0.125 ----- 0.611 -0.307 0.336 RESID 7 (C): 0.823 0.378 ----- -2.619 14.479 0.416 RESID 8 (A): 2.417 0.153 ----- 0.137 -0.487 0.025 RESID 9 (A): -0.176 0.179 ----- 0.536 -0.229 -0.415 RESID 10 (L): -0.602 0.092 ----- -0.215 1.728 0.388 RESID 11 (W): 0.698 -0.695 ----- 0.814 -1.246 0.724 RESID 12 (L): -2.320 0.788 ----- 0.444 -0.018 -0.555 RESID 13 (Q): -0.041 0.083 ----- -0.258 1.165 -0.911 RESID 14 (C): 1.420 0.185 ----- -2.553 13.216 0.723 RESID 15 (A): -0.146 -0.174 ----- -0.119 -0.907 0.563 RESID 16 (S): -0.158 -0.155 ----- 0.405 -1.408 -0.330 RESID 17 (G): -0.228 ----- ----- 0.610 ----- -0.475 RESID 18 (G): -0.024 ----- ----- 1.489 ----- 0.563 RESID 19 (T): 0.723 0.008 ----- 1.951 -0.521 0.760 RESID 20 (I): 2.075 0.090 ----- -0.830 0.759 -0.593 RESID 21 (G): 4.080 ----- ----- 0.319 ----- 0.579 RESID 22 (C): 1.631 0.511 ----- 1.706 8.451 0.639 RESID 23 (G): -2.038 ----- ----- 1.024 ----- 0.296 RESID 24 (G): -2.330 ----- ----- 0.397 ----- 0.006 RESID 25 (G): 1.404 ----- ----- 0.485 ----- -0.291 RESID 26 (A): -1.219 0.008 ----- 0.221 0.028 0.123 RESID 27 (V): 3.843 -0.048 ----- 0.967 1.554 0.261 RESID 28 (A): 0.275 0.187 ----- 0.545 0.289 0.016 RESID 29 (C): -3.178 0.205 ----- -6.530 12.725 0.469 RESID 30 (Q): 1.697 0.017 ----- 0.524 0.316 0.063 RESID 31 (N): -0.319 0.106 ----- 2.709 -0.047 0.854 RESID 32 (Y): 0.649 -0.429 ----- 0.839 0.191 0.836 RESID 33 (R): -1.766 -0.295 ----- 0.364 0.323 0.183 RESID 34 (Q): -2.385 -0.003 ----- 0.038 0.620 0.219 RESID 35 (F): -4.205 0.538 ----- -1.647 0.989 0.114 RESID 36 (C): -1.871 0.425 ----- -2.036 17.518 -0.145 DATA CS_STAT_INFO N RMS: 2.037 ppm Count: 35 Average Difference: 0.174 +/- 2.059 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 42 Average Difference: -0.119 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.656 ppm Count: 35 Average Difference: 0.033 +/- 1.680 ppm DATA CS_STAT_INFO CB RMS: 6.043 ppm Count: 28 Average Difference: -2.908 +/- 5.394 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 35 Average Difference: -0.177 +/- 0.449 ppm