For BMRB entry 19041: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.643 121.643 120.047 1.596 RESID 2 (K): HA 4.580 4.580 4.013 0.567 RESID 2 (K): C 176.249 176.249 178.587 -2.338 RESID 2 (K): CA 57.181 57.181 60.164 -2.983 RESID 2 (K): CB 32.121 32.121 32.579 -0.458 RESID 2 (K): H 8.371 8.371 8.625 -0.254 RESID 3 (T): N 113.909 113.909 112.278 1.631 RESID 3 (T): HA 4.165 4.165 3.967 0.198 RESID 3 (T): C 174.259 174.259 176.710 -2.451 RESID 3 (T): CA 63.240 63.240 66.018 -2.778 RESID 3 (T): CB 68.478 68.478 68.142 0.336 RESID 3 (T): H 8.062 8.062 8.425 -0.363 RESID 4 (N): N 120.010 120.010 120.581 -0.571 RESID 4 (N): HA 4.613 4.613 4.397 0.216 RESID 4 (N): C 175.727 175.727 177.761 -2.034 RESID 4 (N): CA 54.172 54.172 55.971 -1.799 RESID 4 (N): CB 37.630 37.630 37.712 -0.082 RESID 4 (N): H 8.094 8.094 8.479 -0.385 RESID 5 (L): N 121.143 121.143 121.293 -0.150 RESID 5 (L): HA 4.066 4.066 4.016 0.050 RESID 5 (L): C 177.205 177.205 178.464 -1.259 RESID 5 (L): CA 57.390 57.390 58.046 -0.656 RESID 5 (L): CB 41.393 41.393 41.825 -0.432 RESID 5 (L): H 8.143 8.143 7.717 0.426 RESID 6 (E): N 116.843 116.843 119.758 -2.915 RESID 6 (E): HA 3.816 3.816 3.949 -0.133 RESID 6 (E): C 177.020 177.020 179.451 -2.431 RESID 6 (E): CA 59.733 59.733 59.480 0.253 RESID 6 (E): CB 27.879 27.879 29.090 -1.211 RESID 6 (E): H 8.425 8.425 8.157 0.268 RESID 7 (I): N 117.010 117.010 120.078 -3.068 RESID 7 (I): HA 3.756 3.756 3.734 0.022 RESID 7 (I): C 176.466 176.466 177.942 -1.476 RESID 7 (I): CA 64.113 64.113 65.255 -1.142 RESID 7 (I): CB 36.990 36.990 37.876 -0.886 RESID 7 (I): H 7.718 7.718 7.958 -0.240 RESID 8 (I): N 119.491 119.491 120.306 -0.815 RESID 8 (I): HA 3.629 3.629 3.553 0.076 RESID 8 (I): C 177.097 177.097 178.151 -1.054 RESID 8 (I): CA 64.963 64.963 65.779 -0.817 RESID 8 (I): CB 37.007 37.007 37.678 -0.671 RESID 8 (I): H 7.796 7.796 7.564 0.232 RESID 9 (I): N 118.434 118.434 119.484 -1.050 RESID 9 (I): HA 3.717 3.717 3.674 0.043 RESID 9 (I): C 178.010 178.010 178.264 -0.254 RESID 9 (I): CA 64.576 64.576 64.457 0.119 RESID 9 (I): CB 36.919 36.919 36.450 0.469 RESID 9 (I): H 8.242 8.242 8.410 -0.168 RESID 10 (L): N 122.496 122.496 120.980 1.516 RESID 10 (L): HA 4.082 4.082 4.001 0.081 RESID 10 (L): C 177.455 177.455 180.044 -2.589 RESID 10 (L): CA 58.429 58.429 58.538 -0.109 RESID 10 (L): CB 41.515 41.515 40.880 0.635 RESID 10 (L): H 8.199 8.199 7.807 0.392 RESID 11 (V): N 117.697 117.697 118.256 -0.559 RESID 11 (V): HA 3.558 3.558 3.542 0.016 RESID 11 (V): C 177.140 177.140 178.077 -0.937 RESID 11 (V): CA 66.286 66.286 66.903 -0.617 RESID 11 (V): CB 30.916 30.916 31.387 -0.471 RESID 11 (V): H 8.620 8.620 8.055 0.565 RESID 12 (G): N 106.308 106.308 106.094 0.214 RESID 12 (G): C 178.053 178.053 175.744 2.309 RESID 12 (G): CA 46.975 46.975 47.532 -0.558 RESID 12 (G): H 8.822 8.822 8.098 0.724 RESID 13 (T): N 114.187 114.187 116.591 -2.404 RESID 13 (T): HA 3.838 3.838 4.030 -0.192 RESID 13 (T): C 175.194 175.194 176.615 -1.421 RESID 13 (T): CA 66.851 66.851 66.084 0.767 RESID 13 (T): CB 68.420 68.420 68.815 -0.395 RESID 13 (T): H 8.290 8.290 8.293 -0.003 RESID 14 (A): N 124.415 124.415 124.452 -0.037 RESID 14 (A): HA 3.726 3.726 4.092 -0.366 RESID 14 (A): C 178.216 178.216 179.555 -1.339 RESID 14 (A): CA 54.963 54.963 55.032 -0.069 RESID 14 (A): CB 17.180 17.180 18.233 -1.053 RESID 14 (A): H 7.831 7.831 8.364 -0.533 RESID 15 (V): N 116.690 116.690 119.649 -2.959 RESID 15 (V): HA 3.525 3.525 3.683 -0.158 RESID 15 (V): CA 66.460 66.460 66.777 -0.317 RESID 15 (V): CB 30.720 30.720 31.521 -0.801 RESID 15 (V): H 8.128 8.128 7.743 0.385 RESID 16 (I): N 118.922 118.922 119.559 -0.637 RESID 16 (I): HA 3.646 3.646 3.639 0.007 RESID 16 (I): C 176.857 176.857 178.017 -1.160 RESID 16 (I): CA 64.779 64.779 63.543 1.236 RESID 16 (I): CB 36.712 36.712 36.308 0.404 RESID 16 (I): H 7.948 7.948 7.748 0.200 RESID 17 (A): N 121.524 121.524 122.720 -1.196 RESID 17 (A): HA 3.938 3.938 4.252 -0.314 RESID 17 (A): C 178.412 178.412 179.779 -1.367 RESID 17 (A): CA 55.117 55.117 55.274 -0.157 RESID 17 (A): CB 17.678 17.678 18.222 -0.544 RESID 17 (A): H 8.407 8.407 8.035 0.372 RESID 18 (M): N 116.280 116.280 118.794 -2.514 RESID 18 (M): HA 4.197 4.197 4.202 -0.005 RESID 18 (M): C 177.347 177.347 178.178 -0.831 RESID 18 (M): CA 58.791 58.791 58.001 0.790 RESID 18 (M): CB 32.163 32.163 32.389 -0.226 RESID 18 (M): H 8.322 8.322 7.821 0.501 RESID 19 (F): N 118.720 118.720 119.961 -1.241 RESID 19 (F): HA 4.201 4.201 4.101 0.100 RESID 19 (F): C 176.162 176.162 177.466 -1.304 RESID 19 (F): CA 60.912 60.912 62.062 -1.150 RESID 19 (F): CB 38.239 38.239 38.663 -0.424 RESID 19 (F): H 8.402 8.402 8.077 0.325 RESID 20 (F): N 118.374 118.374 118.323 0.051 RESID 20 (F): HA 4.019 4.019 4.203 -0.184 RESID 20 (F): CA 61.436 61.436 62.015 -0.579 RESID 20 (F): CB 38.341 38.341 38.490 -0.150 RESID 20 (F): H 8.542 8.542 8.060 0.482 RESID 21 (W): N 119.404 119.404 120.590 -1.186 RESID 21 (W): HA 4.301 4.301 4.280 0.021 RESID 21 (W): H 8.530 8.530 8.247 0.283 RESID 22 (L): N 118.425 118.425 119.512 -1.087 RESID 22 (L): HA 3.810 3.810 3.898 -0.088 RESID 22 (L): C 177.770 177.770 178.925 -1.155 RESID 22 (L): CA 57.546 57.546 58.595 -1.049 RESID 22 (L): CB 41.091 41.091 41.719 -0.628 RESID 22 (L): H 8.275 8.275 7.958 0.317 RESID 23 (L): N 118.342 118.342 120.114 -1.772 RESID 23 (L): HA 3.803 3.803 4.028 -0.225 RESID 23 (L): C 177.738 177.738 178.718 -0.980 RESID 23 (L): CA 57.717 57.717 58.293 -0.576 RESID 23 (L): CB 40.810 40.810 41.990 -1.181 RESID 23 (L): H 8.158 8.158 8.701 -0.543 RESID 24 (L): N 118.660 118.660 119.755 -1.095 RESID 24 (L): HA 3.785 3.785 3.994 -0.209 RESID 24 (L): C 178.031 178.031 178.478 -0.447 RESID 24 (L): CA 57.851 57.851 58.069 -0.218 RESID 24 (L): CB 40.703 40.703 41.778 -1.075 RESID 24 (L): H 8.060 8.060 8.229 -0.169 RESID 25 (V): N 118.249 118.249 119.495 -1.246 RESID 25 (V): HA 3.454 3.454 3.367 0.087 RESID 25 (V): C 177.314 177.314 178.010 -0.696 RESID 25 (V): CA 66.805 66.805 66.962 -0.157 RESID 25 (V): CB 30.758 30.758 31.556 -0.798 RESID 25 (V): H 8.145 8.145 7.452 0.693 RESID 26 (I): N 119.609 119.609 119.754 -0.145 RESID 26 (I): HA 3.589 3.589 3.561 0.028 RESID 26 (I): C 179.140 179.140 178.003 1.137 RESID 26 (I): CA 65.005 65.005 65.466 -0.461 RESID 26 (I): CB 36.875 36.875 37.637 -0.762 RESID 26 (I): H 8.305 8.305 7.650 0.655 RESID 27 (I): N 123.241 123.241 119.860 3.381 RESID 27 (I): HA 3.568 3.568 3.622 -0.054 RESID 27 (I): C 177.292 177.292 178.021 -0.729 RESID 27 (I): CA 65.551 65.551 65.730 -0.179 RESID 27 (I): CB 36.941 36.941 37.812 -0.871 RESID 27 (I): H 8.780 8.780 7.729 1.051 RESID 28 (L): N 120.378 120.378 118.909 1.469 RESID 28 (L): HA 3.983 3.983 3.931 0.052 RESID 28 (L): C 178.412 178.412 179.225 -0.813 RESID 28 (L): CA 57.916 57.916 57.715 0.201 RESID 28 (L): CB 40.862 40.862 41.080 -0.218 RESID 28 (L): H 8.748 8.748 7.902 0.846 RESID 29 (R): N 117.043 117.043 119.911 -2.868 RESID 29 (R): HA 3.990 3.990 4.033 -0.043 RESID 29 (R): C 177.684 177.684 178.825 -1.141 RESID 29 (R): CA 58.370 58.370 59.954 -1.584 RESID 29 (R): CB 29.534 29.534 30.053 -0.519 RESID 29 (R): H 8.479 8.479 8.153 0.326 RESID 30 (T): N 115.547 115.547 115.369 0.178 RESID 30 (T): HA 4.016 4.016 4.073 -0.057 RESID 30 (T): C 175.727 175.727 176.732 -1.005 RESID 30 (T): CA 65.740 65.740 66.801 -1.061 RESID 30 (T): CB 68.362 68.362 68.533 -0.171 RESID 30 (T): H 7.973 7.973 7.913 0.060 RESID 31 (V): N 120.909 120.909 120.522 0.387 RESID 31 (V): HA 3.805 3.805 3.735 0.070 RESID 31 (V): C 176.694 176.694 177.352 -0.658 RESID 31 (V): CA 64.874 64.874 66.236 -1.362 RESID 31 (V): CB 31.135 31.135 31.316 -0.181 RESID 31 (V): H 8.344 8.344 7.815 0.529 RESID 32 (K): N 120.269 120.269 119.894 0.375 RESID 32 (K): HA 4.182 4.182 4.046 0.136 RESID 32 (K): C 177.183 177.183 179.052 -1.869 RESID 32 (K): CA 57.422 57.422 59.056 -1.634 RESID 32 (K): CB 31.853 31.853 32.277 -0.424 RESID 32 (K): H 8.082 8.082 7.967 0.115 RESID 33 (R): N 119.458 119.458 118.699 0.759 RESID 33 (R): HA 4.218 4.218 4.148 0.070 RESID 33 (R): C 176.879 176.879 178.296 -1.417 RESID 33 (R): CA 56.788 56.788 58.476 -1.688 RESID 33 (R): CB 29.932 29.932 30.001 -0.069 RESID 33 (R): H 7.885 7.885 7.758 0.127 RESID 34 (A): N 123.244 123.244 121.736 1.508 RESID 34 (A): HA 4.279 4.279 4.165 0.114 RESID 34 (A): C 177.162 177.162 179.493 -2.331 RESID 34 (A): CA 52.702 52.702 54.682 -1.980 RESID 34 (A): CB 18.259 18.259 18.355 -0.096 RESID 34 (A): H 8.106 8.106 7.629 0.477 RESID 35 (N): N 116.546 116.546 117.351 -0.805 RESID 35 (N): HA 4.725 4.725 4.471 0.254 RESID 35 (N): C 174.912 174.912 177.615 -2.703 RESID 35 (N): CA 52.843 52.843 55.353 -2.510 RESID 35 (N): CB 38.810 38.810 38.455 0.355 RESID 35 (N): H 8.057 8.057 7.809 0.248 RESID 36 (G): N 108.684 108.684 106.995 1.689 RESID 36 (G): C 173.118 173.118 174.303 -1.185 RESID 36 (G): CA 45.077 45.077 45.271 -0.194 RESID 36 (G): H 8.075 8.075 7.817 0.258 N HA C CA CB H RESID 3 (T): 1.631 0.198 -2.451 -2.778 0.336 -0.363 RESID 4 (N): -0.571 0.216 -2.034 -1.799 -0.082 -0.385 RESID 5 (L): -0.150 0.050 -1.259 -0.656 -0.432 0.426 RESID 6 (E): -2.915 -0.133 -2.431 0.253 -1.211 0.268 RESID 7 (I): -3.068 0.022 -1.476 -1.142 -0.886 -0.240 RESID 8 (I): -0.815 0.076 -1.054 -0.817 -0.671 0.232 RESID 9 (I): -1.050 0.043 -0.254 0.119 0.469 -0.168 RESID 10 (L): 1.516 0.081 -2.589 -0.109 0.635 0.392 RESID 11 (V): -0.559 0.016 -0.937 -0.617 -0.471 0.565 RESID 12 (G): 0.214 ----- 2.309 -0.558 ----- 0.724 RESID 13 (T): -2.404 -0.192 -1.421 0.767 -0.395 -0.003 RESID 14 (A): -0.037 -0.366 -1.339 -0.069 -1.053 -0.533 RESID 15 (V): -2.959 -0.158 ----- -0.317 -0.801 0.385 RESID 16 (I): -0.637 0.007 -1.160 1.236 0.404 0.200 RESID 17 (A): -1.196 -0.314 -1.367 -0.157 -0.544 0.372 RESID 18 (M): -2.514 -0.005 -0.831 0.790 -0.226 0.501 RESID 19 (F): -1.241 0.100 -1.304 -1.150 -0.424 0.325 RESID 20 (F): 0.051 -0.184 ----- -0.579 -0.150 0.482 RESID 21 (W): -1.186 0.021 ----- ----- ----- 0.283 RESID 22 (L): -1.087 -0.088 -1.155 -1.049 -0.628 0.317 RESID 23 (L): -1.772 -0.225 -0.980 -0.576 -1.181 -0.543 RESID 24 (L): -1.095 -0.209 -0.447 -0.218 -1.075 -0.169 RESID 25 (V): -1.246 0.087 -0.696 -0.157 -0.798 0.693 RESID 26 (I): -0.145 0.028 1.137 -0.461 -0.762 0.655 RESID 27 (I): 3.381 -0.054 -0.729 -0.179 -0.871 1.051 RESID 28 (L): 1.469 0.052 -0.813 0.201 -0.218 0.846 RESID 29 (R): -2.868 -0.043 -1.141 -1.584 -0.519 0.326 RESID 30 (T): 0.178 -0.057 -1.005 -1.061 -0.171 0.060 RESID 31 (V): 0.387 0.070 -0.658 -1.362 -0.181 0.529 RESID 32 (K): 0.375 0.136 -1.869 -1.634 -0.424 0.115 RESID 33 (R): 0.759 0.070 -1.417 -1.688 -0.069 0.127 RESID 34 (A): 1.508 0.114 -2.331 -1.980 -0.096 0.477 RESID 35 (N): -0.805 0.254 -2.703 -2.510 0.355 0.248 RESID 36 (G): 1.689 ----- -1.185 -0.194 ----- 0.258 DATA CS_STAT_INFO N RMS: 1.596 ppm Count: 35 Average Difference: 0.445 +/- 1.555 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 37 Average Difference: -0.006 +/- 0.170 ppm DATA CS_STAT_INFO C RMS: 1.548 ppm Count: 32 Average Difference: 1.185 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 34 Average Difference: 0.736 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 0.620 ppm Count: 32 Average Difference: 0.394 +/- 0.487 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 35 Average Difference: -0.234 +/- 0.384 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.643 121.643 120.673 0.970 RESID 2 (K): HA 4.580 4.580 3.984 0.596 RESID 2 (K): C 176.249 176.249 178.192 -1.943 RESID 2 (K): CA 57.181 57.181 60.038 -2.857 RESID 2 (K): CB 32.121 32.121 32.542 -0.421 RESID 2 (K): H 8.371 8.371 8.667 -0.296 RESID 3 (T): N 113.909 113.909 112.974 0.935 RESID 3 (T): HA 4.165 4.165 3.982 0.183 RESID 3 (T): C 174.259 174.259 176.246 -1.987 RESID 3 (T): CA 63.240 63.240 66.600 -3.360 RESID 3 (T): CB 68.478 68.478 67.894 0.584 RESID 3 (T): H 8.062 8.062 8.342 -0.280 RESID 4 (N): N 120.010 120.010 119.475 0.535 RESID 4 (N): HA 4.613 4.613 4.461 0.152 RESID 4 (N): C 175.727 175.727 177.845 -2.118 RESID 4 (N): CA 54.172 54.172 55.903 -1.731 RESID 4 (N): CB 37.630 37.630 37.587 0.043 RESID 4 (N): H 8.094 8.094 8.767 -0.673 RESID 5 (L): N 121.143 121.143 121.378 -0.235 RESID 5 (L): HA 4.066 4.066 4.032 0.034 RESID 5 (L): C 177.205 177.205 178.540 -1.335 RESID 5 (L): CA 57.390 57.390 57.958 -0.568 RESID 5 (L): CB 41.393 41.393 41.797 -0.404 RESID 5 (L): H 8.143 8.143 7.325 0.818 RESID 6 (E): N 116.843 116.843 119.709 -2.866 RESID 6 (E): HA 3.816 3.816 3.940 -0.124 RESID 6 (E): C 177.020 177.020 179.445 -2.425 RESID 6 (E): CA 59.733 59.733 59.492 0.241 RESID 6 (E): CB 27.879 27.879 29.091 -1.212 RESID 6 (E): H 8.425 8.425 8.104 0.321 RESID 7 (I): N 117.010 117.010 120.047 -3.037 RESID 7 (I): HA 3.756 3.756 3.730 0.026 RESID 7 (I): C 176.466 176.466 177.962 -1.496 RESID 7 (I): CA 64.113 64.113 65.284 -1.171 RESID 7 (I): CB 36.990 36.990 37.875 -0.885 RESID 7 (I): H 7.718 7.718 7.963 -0.245 RESID 8 (I): N 119.491 119.491 120.223 -0.732 RESID 8 (I): HA 3.629 3.629 3.519 0.110 RESID 8 (I): C 177.097 177.097 177.990 -0.893 RESID 8 (I): CA 64.963 64.963 65.862 -0.899 RESID 8 (I): CB 37.007 37.007 37.758 -0.751 RESID 8 (I): H 7.796 7.796 7.537 0.259 RESID 9 (I): N 118.434 118.434 119.569 -1.135 RESID 9 (I): HA 3.717 3.717 3.554 0.163 RESID 9 (I): C 178.010 178.010 178.005 0.005 RESID 9 (I): CA 64.576 64.576 65.704 -1.128 RESID 9 (I): CB 36.919 36.919 37.514 -0.595 RESID 9 (I): H 8.242 8.242 8.395 -0.153 RESID 10 (L): N 122.496 122.496 120.727 1.769 RESID 10 (L): HA 4.082 4.082 4.026 0.056 RESID 10 (L): C 177.455 177.455 179.920 -2.465 RESID 10 (L): CA 58.429 58.429 58.303 0.126 RESID 10 (L): CB 41.515 41.515 40.743 0.772 RESID 10 (L): H 8.199 8.199 7.779 0.419 RESID 11 (V): N 117.697 117.697 118.615 -0.918 RESID 11 (V): HA 3.558 3.558 3.624 -0.066 RESID 11 (V): C 177.140 177.140 178.256 -1.116 RESID 11 (V): CA 66.286 66.286 67.004 -0.718 RESID 11 (V): CB 30.916 30.916 31.024 -0.108 RESID 11 (V): H 8.620 8.620 8.033 0.587 RESID 12 (G): N 106.308 106.308 105.942 0.366 RESID 12 (G): C 178.053 178.053 175.873 2.180 RESID 12 (G): CA 46.975 46.975 47.725 -0.750 RESID 12 (G): H 8.822 8.822 8.201 0.621 RESID 13 (T): N 114.187 114.187 117.030 -2.843 RESID 13 (T): HA 3.838 3.838 4.034 -0.196 RESID 13 (T): C 175.194 175.194 176.524 -1.330 RESID 13 (T): CA 66.851 66.851 65.540 1.311 RESID 13 (T): CB 68.420 68.420 68.031 0.389 RESID 13 (T): H 8.290 8.290 8.289 0.001 RESID 14 (A): N 124.415 124.415 124.186 0.229 RESID 14 (A): HA 3.726 3.726 4.092 -0.366 RESID 14 (A): C 178.216 178.216 179.541 -1.325 RESID 14 (A): CA 54.963 54.963 55.028 -0.065 RESID 14 (A): CB 17.180 17.180 18.116 -0.936 RESID 14 (A): H 7.831 7.831 8.330 -0.499 RESID 15 (V): N 116.690 116.690 119.647 -2.957 RESID 15 (V): HA 3.525 3.525 3.687 -0.162 RESID 15 (V): CA 66.460 66.460 66.797 -0.338 RESID 15 (V): CB 30.720 30.720 31.464 -0.744 RESID 15 (V): H 8.128 8.128 7.723 0.405 RESID 16 (I): N 118.922 118.922 119.523 -0.601 RESID 16 (I): HA 3.646 3.646 3.551 0.095 RESID 16 (I): C 176.857 176.857 178.052 -1.195 RESID 16 (I): CA 64.779 64.779 63.575 1.204 RESID 16 (I): CB 36.712 36.712 36.292 0.420 RESID 16 (I): H 7.948 7.948 7.716 0.232 RESID 17 (A): N 121.524 121.524 122.556 -1.032 RESID 17 (A): HA 3.938 3.938 4.244 -0.306 RESID 17 (A): C 178.412 178.412 179.811 -1.399 RESID 17 (A): CA 55.117 55.117 55.281 -0.164 RESID 17 (A): CB 17.678 17.678 18.201 -0.523 RESID 17 (A): H 8.407 8.407 7.974 0.433 RESID 18 (M): N 116.280 116.280 118.968 -2.688 RESID 18 (M): HA 4.197 4.197 4.214 -0.017 RESID 18 (M): C 177.347 177.347 178.259 -0.912 RESID 18 (M): CA 58.791 58.791 58.343 0.448 RESID 18 (M): CB 32.163 32.163 32.543 -0.380 RESID 18 (M): H 8.322 8.322 7.788 0.534 RESID 19 (F): N 118.720 118.720 119.589 -0.869 RESID 19 (F): HA 4.201 4.201 4.061 0.140 RESID 19 (F): C 176.162 176.162 177.550 -1.388 RESID 19 (F): CA 60.912 60.912 62.335 -1.423 RESID 19 (F): CB 38.239 38.239 38.668 -0.429 RESID 19 (F): H 8.402 8.402 8.194 0.208 RESID 20 (F): N 118.374 118.374 118.388 -0.014 RESID 20 (F): HA 4.019 4.019 4.161 -0.142 RESID 20 (F): CA 61.436 61.436 62.202 -0.766 RESID 20 (F): CB 38.341 38.341 38.517 -0.176 RESID 20 (F): H 8.542 8.542 8.111 0.431 RESID 21 (W): N 119.404 119.404 120.399 -0.995 RESID 21 (W): HA 4.301 4.301 4.219 0.082 RESID 21 (W): H 8.530 8.530 8.230 0.300 RESID 22 (L): N 118.425 118.425 119.540 -1.115 RESID 22 (L): HA 3.810 3.810 3.805 0.005 RESID 22 (L): C 177.770 177.770 178.748 -0.978 RESID 22 (L): CA 57.546 57.546 58.071 -0.525 RESID 22 (L): CB 41.091 41.091 41.967 -0.876 RESID 22 (L): H 8.275 8.275 7.965 0.310 RESID 23 (L): N 118.342 118.342 120.056 -1.714 RESID 23 (L): HA 3.803 3.803 3.864 -0.061 RESID 23 (L): C 177.738 177.738 178.702 -0.964 RESID 23 (L): CA 57.717 57.717 58.138 -0.421 RESID 23 (L): CB 40.810 40.810 41.932 -1.122 RESID 23 (L): H 8.158 8.158 8.458 -0.300 RESID 24 (L): N 118.660 118.660 119.760 -1.100 RESID 24 (L): HA 3.785 3.785 3.935 -0.150 RESID 24 (L): C 178.031 178.031 178.752 -0.721 RESID 24 (L): CA 57.851 57.851 58.394 -0.543 RESID 24 (L): CB 40.703 40.703 41.562 -0.860 RESID 24 (L): H 8.060 8.060 8.274 -0.214 RESID 25 (V): N 118.249 118.249 119.300 -1.051 RESID 25 (V): HA 3.454 3.454 3.351 0.103 RESID 25 (V): C 177.314 177.314 178.096 -0.782 RESID 25 (V): CA 66.805 66.805 66.914 -0.109 RESID 25 (V): CB 30.758 30.758 31.530 -0.772 RESID 25 (V): H 8.145 8.145 7.435 0.710 RESID 26 (I): N 119.609 119.609 119.589 0.020 RESID 26 (I): HA 3.589 3.589 3.547 0.042 RESID 26 (I): C 179.140 179.140 177.961 1.179 RESID 26 (I): CA 65.005 65.005 65.427 -0.422 RESID 26 (I): CB 36.875 36.875 37.619 -0.744 RESID 26 (I): H 8.305 8.305 7.604 0.701 RESID 27 (I): N 123.241 123.241 120.008 3.233 RESID 27 (I): HA 3.568 3.568 3.610 -0.042 RESID 27 (I): C 177.292 177.292 178.046 -0.754 RESID 27 (I): CA 65.551 65.551 65.699 -0.148 RESID 27 (I): CB 36.941 36.941 37.821 -0.880 RESID 27 (I): H 8.780 8.780 7.783 0.997 RESID 28 (L): N 120.378 120.378 118.768 1.610 RESID 28 (L): HA 3.983 3.983 3.943 0.040 RESID 28 (L): C 178.412 178.412 179.237 -0.825 RESID 28 (L): CA 57.916 57.916 57.653 0.263 RESID 28 (L): CB 40.862 40.862 41.063 -0.201 RESID 28 (L): H 8.748 8.748 8.056 0.692 RESID 29 (R): N 117.043 117.043 119.512 -2.469 RESID 29 (R): HA 3.990 3.990 3.962 0.028 RESID 29 (R): C 177.684 177.684 178.686 -1.002 RESID 29 (R): CA 58.370 58.370 60.482 -2.112 RESID 29 (R): CB 29.534 29.534 30.185 -0.651 RESID 29 (R): H 8.479 8.479 8.027 0.452 RESID 30 (T): N 115.547 115.547 116.318 -0.771 RESID 30 (T): HA 4.016 4.016 4.041 -0.025 RESID 30 (T): C 175.727 175.727 176.786 -1.059 RESID 30 (T): CA 65.740 65.740 66.580 -0.840 RESID 30 (T): CB 68.362 68.362 68.754 -0.392 RESID 30 (T): H 7.973 7.973 7.847 0.126 RESID 31 (V): N 120.909 120.909 120.850 0.059 RESID 31 (V): HA 3.805 3.805 3.674 0.131 RESID 31 (V): C 176.694 176.694 176.991 -0.297 RESID 31 (V): CA 64.874 64.874 66.142 -1.268 RESID 31 (V): CB 31.135 31.135 31.715 -0.580 RESID 31 (V): H 8.344 8.344 7.770 0.574 RESID 32 (K): N 120.269 120.269 119.452 0.817 RESID 32 (K): HA 4.182 4.182 4.043 0.139 RESID 32 (K): C 177.183 177.183 178.954 -1.771 RESID 32 (K): CA 57.422 57.422 58.855 -1.433 RESID 32 (K): CB 31.853 31.853 32.215 -0.362 RESID 32 (K): H 8.082 8.082 7.813 0.269 RESID 33 (R): N 119.458 119.458 118.867 0.591 RESID 33 (R): HA 4.218 4.218 4.349 -0.131 RESID 33 (R): C 176.879 176.879 178.306 -1.427 RESID 33 (R): CA 56.788 56.788 58.460 -1.672 RESID 33 (R): CB 29.932 29.932 29.974 -0.042 RESID 33 (R): H 7.885 7.885 7.746 0.139 RESID 34 (A): N 123.244 123.244 121.598 1.646 RESID 34 (A): HA 4.279 4.279 4.122 0.157 RESID 34 (A): C 177.162 177.162 179.693 -2.531 RESID 34 (A): CA 52.702 52.702 54.714 -2.012 RESID 34 (A): CB 18.259 18.259 18.148 0.111 RESID 34 (A): H 8.106 8.106 7.680 0.426 RESID 35 (N): N 116.546 116.546 116.548 -0.002 RESID 35 (N): HA 4.725 4.725 4.502 0.223 RESID 35 (N): C 174.912 174.912 175.825 -0.913 RESID 35 (N): CA 52.843 52.843 54.593 -1.750 RESID 35 (N): CB 38.810 38.810 39.111 -0.301 RESID 35 (N): H 8.057 8.057 7.749 0.308 RESID 36 (G): N 108.684 108.684 106.417 2.267 RESID 36 (G): C 173.118 173.118 174.027 -0.909 RESID 36 (G): CA 45.077 45.077 44.670 0.407 RESID 36 (G): H 8.075 8.075 7.330 0.745 N HA C CA CB H RESID 3 (T): 0.935 0.183 -1.987 -3.360 0.584 -0.280 RESID 4 (N): 0.535 0.152 -2.118 -1.731 0.043 -0.673 RESID 5 (L): -0.235 0.034 -1.335 -0.568 -0.404 0.818 RESID 6 (E): -2.866 -0.124 -2.425 0.241 -1.212 0.321 RESID 7 (I): -3.037 0.026 -1.496 -1.171 -0.885 -0.245 RESID 8 (I): -0.732 0.110 -0.893 -0.899 -0.751 0.259 RESID 9 (I): -1.135 0.163 0.005 -1.128 -0.595 -0.153 RESID 10 (L): 1.769 0.056 -2.465 0.126 0.772 0.419 RESID 11 (V): -0.918 -0.066 -1.116 -0.718 -0.108 0.587 RESID 12 (G): 0.366 ----- 2.180 -0.750 ----- 0.621 RESID 13 (T): -2.843 -0.196 -1.330 1.311 0.389 0.001 RESID 14 (A): 0.229 -0.366 -1.325 -0.065 -0.936 -0.499 RESID 15 (V): -2.957 -0.162 ----- -0.338 -0.744 0.405 RESID 16 (I): -0.601 0.095 -1.195 1.204 0.420 0.232 RESID 17 (A): -1.032 -0.306 -1.399 -0.164 -0.523 0.433 RESID 18 (M): -2.688 -0.017 -0.912 0.448 -0.380 0.534 RESID 19 (F): -0.869 0.140 -1.388 -1.423 -0.429 0.208 RESID 20 (F): -0.014 -0.142 ----- -0.766 -0.176 0.431 RESID 21 (W): -0.995 0.082 ----- ----- ----- 0.300 RESID 22 (L): -1.115 0.005 -0.978 -0.525 -0.876 0.310 RESID 23 (L): -1.714 -0.061 -0.964 -0.421 -1.122 -0.300 RESID 24 (L): -1.100 -0.150 -0.721 -0.543 -0.860 -0.214 RESID 25 (V): -1.051 0.103 -0.782 -0.109 -0.772 0.710 RESID 26 (I): 0.020 0.042 1.179 -0.422 -0.744 0.701 RESID 27 (I): 3.233 -0.042 -0.754 -0.148 -0.880 0.997 RESID 28 (L): 1.610 0.040 -0.825 0.263 -0.201 0.692 RESID 29 (R): -2.469 0.028 -1.002 -2.112 -0.651 0.452 RESID 30 (T): -0.771 -0.025 -1.059 -0.840 -0.392 0.126 RESID 31 (V): 0.059 0.131 -0.297 -1.268 -0.580 0.574 RESID 32 (K): 0.817 0.139 -1.771 -1.433 -0.362 0.269 RESID 33 (R): 0.591 -0.131 -1.427 -1.672 -0.042 0.139 RESID 34 (A): 1.646 0.157 -2.531 -2.012 0.111 0.426 RESID 35 (N): -0.002 0.223 -0.913 -1.750 -0.301 0.308 RESID 36 (G): 2.267 ----- -0.909 0.407 ----- 0.745 DATA CS_STAT_INFO N RMS: 1.585 ppm Count: 35 Average Difference: 0.403 +/- 1.555 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 37 Average Difference: -0.026 +/- 0.169 ppm DATA CS_STAT_INFO C RMS: 1.434 ppm Count: 32 Average Difference: 1.090 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 34 Average Difference: 0.741 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 0.631 ppm Count: 32 Average Difference: 0.407 +/- 0.490 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 35 Average Difference: -0.267 +/- 0.398 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.643 121.643 120.470 1.173 RESID 2 (K): HA 4.580 4.580 4.111 0.469 RESID 2 (K): C 176.249 176.249 177.746 -1.497 RESID 2 (K): CA 57.181 57.181 58.880 -1.699 RESID 2 (K): CB 32.121 32.121 32.146 -0.025 RESID 2 (K): H 8.371 8.371 8.256 0.115 RESID 3 (T): N 113.909 113.909 113.592 0.317 RESID 3 (T): HA 4.165 4.165 3.987 0.178 RESID 3 (T): C 174.259 174.259 176.589 -2.330 RESID 3 (T): CA 63.240 63.240 65.340 -2.100 RESID 3 (T): CB 68.478 68.478 68.284 0.194 RESID 3 (T): H 8.062 8.062 8.214 -0.152 RESID 4 (N): N 120.010 120.010 119.553 0.457 RESID 4 (N): HA 4.613 4.613 4.451 0.162 RESID 4 (N): C 175.727 175.727 177.805 -2.078 RESID 4 (N): CA 54.172 54.172 56.400 -2.228 RESID 4 (N): CB 37.630 37.630 37.994 -0.364 RESID 4 (N): H 8.094 8.094 8.581 -0.487 RESID 5 (L): N 121.143 121.143 120.702 0.441 RESID 5 (L): HA 4.066 4.066 3.993 0.073 RESID 5 (L): C 177.205 177.205 178.456 -1.251 RESID 5 (L): CA 57.390 57.390 57.896 -0.506 RESID 5 (L): CB 41.393 41.393 41.728 -0.335 RESID 5 (L): H 8.143 8.143 7.313 0.830 RESID 6 (E): N 116.843 116.843 119.716 -2.873 RESID 6 (E): HA 3.816 3.816 3.943 -0.127 RESID 6 (E): C 177.020 177.020 179.449 -2.429 RESID 6 (E): CA 59.733 59.733 59.499 0.234 RESID 6 (E): CB 27.879 27.879 29.105 -1.226 RESID 6 (E): H 8.425 8.425 8.171 0.254 RESID 7 (I): N 117.010 117.010 120.054 -3.044 RESID 7 (I): HA 3.756 3.756 3.731 0.025 RESID 7 (I): C 176.466 176.466 177.958 -1.492 RESID 7 (I): CA 64.113 64.113 65.281 -1.168 RESID 7 (I): CB 36.990 36.990 37.878 -0.888 RESID 7 (I): H 7.718 7.718 7.959 -0.241 RESID 8 (I): N 119.491 119.491 120.222 -0.731 RESID 8 (I): HA 3.629 3.629 3.521 0.108 RESID 8 (I): C 177.097 177.097 178.002 -0.905 RESID 8 (I): CA 64.963 64.963 65.877 -0.915 RESID 8 (I): CB 37.007 37.007 37.760 -0.753 RESID 8 (I): H 7.796 7.796 7.540 0.256 RESID 9 (I): N 118.434 118.434 119.517 -1.083 RESID 9 (I): HA 3.717 3.717 3.561 0.156 RESID 9 (I): C 178.010 178.010 178.023 -0.013 RESID 9 (I): CA 64.576 64.576 65.684 -1.108 RESID 9 (I): CB 36.919 36.919 37.514 -0.596 RESID 9 (I): H 8.242 8.242 8.372 -0.130 RESID 10 (L): N 122.496 122.496 120.750 1.746 RESID 10 (L): HA 4.082 4.082 4.031 0.051 RESID 10 (L): C 177.455 177.455 179.925 -2.470 RESID 10 (L): CA 58.429 58.429 58.311 0.118 RESID 10 (L): CB 41.515 41.515 40.750 0.765 RESID 10 (L): H 8.199 8.199 7.774 0.425 RESID 11 (V): N 117.697 117.697 118.647 -0.950 RESID 11 (V): HA 3.558 3.558 3.637 -0.079 RESID 11 (V): C 177.140 177.140 178.277 -1.137 RESID 11 (V): CA 66.286 66.286 66.957 -0.671 RESID 11 (V): CB 30.916 30.916 31.013 -0.097 RESID 11 (V): H 8.620 8.620 8.054 0.566 RESID 12 (G): N 106.308 106.308 105.958 0.350 RESID 12 (G): C 178.053 178.053 175.895 2.158 RESID 12 (G): CA 46.975 46.975 47.742 -0.767 RESID 12 (G): H 8.822 8.822 8.223 0.599 RESID 13 (T): N 114.187 114.187 117.011 -2.824 RESID 13 (T): HA 3.838 3.838 4.056 -0.218 RESID 13 (T): C 175.194 175.194 176.530 -1.336 RESID 13 (T): CA 66.851 66.851 65.505 1.345 RESID 13 (T): CB 68.420 68.420 68.050 0.370 RESID 13 (T): H 8.290 8.290 8.292 -0.002 RESID 14 (A): N 124.415 124.415 124.387 0.028 RESID 14 (A): HA 3.726 3.726 4.107 -0.381 RESID 14 (A): C 178.216 178.216 179.533 -1.317 RESID 14 (A): CA 54.963 54.963 55.064 -0.101 RESID 14 (A): CB 17.180 17.180 18.091 -0.911 RESID 14 (A): H 7.831 7.831 8.364 -0.533 RESID 15 (V): N 116.690 116.690 119.466 -2.776 RESID 15 (V): HA 3.525 3.525 3.599 -0.074 RESID 15 (V): CA 66.460 66.460 66.552 -0.092 RESID 15 (V): CB 30.720 30.720 31.659 -0.939 RESID 15 (V): H 8.128 8.128 7.717 0.411 RESID 16 (I): N 118.922 118.922 119.422 -0.500 RESID 16 (I): HA 3.646 3.646 3.643 0.003 RESID 16 (I): C 176.857 176.857 178.025 -1.168 RESID 16 (I): CA 64.779 64.779 63.460 1.319 RESID 16 (I): CB 36.712 36.712 36.327 0.385 RESID 16 (I): H 7.948 7.948 7.776 0.172 RESID 17 (A): N 121.524 121.524 122.982 -1.458 RESID 17 (A): HA 3.938 3.938 4.263 -0.325 RESID 17 (A): C 178.412 178.412 179.989 -1.577 RESID 17 (A): CA 55.117 55.117 55.392 -0.275 RESID 17 (A): CB 17.678 17.678 18.269 -0.591 RESID 17 (A): H 8.407 8.407 8.055 0.352 RESID 18 (M): N 116.280 116.280 118.679 -2.399 RESID 18 (M): HA 4.197 4.197 4.240 -0.043 RESID 18 (M): C 177.347 177.347 178.325 -0.978 RESID 18 (M): CA 58.791 58.791 58.063 0.728 RESID 18 (M): CB 32.163 32.163 31.963 0.200 RESID 18 (M): H 8.322 8.322 7.816 0.506 RESID 19 (F): N 118.720 118.720 120.822 -2.102 RESID 19 (F): HA 4.201 4.201 4.117 0.084 RESID 19 (F): C 176.162 176.162 177.532 -1.370 RESID 19 (F): CA 60.912 60.912 62.326 -1.414 RESID 19 (F): CB 38.239 38.239 38.581 -0.342 RESID 19 (F): H 8.402 8.402 8.116 0.286 RESID 20 (F): N 118.374 118.374 118.222 0.152 RESID 20 (F): HA 4.019 4.019 4.226 -0.207 RESID 20 (F): CA 61.436 61.436 62.046 -0.610 RESID 20 (F): CB 38.341 38.341 38.514 -0.173 RESID 20 (F): H 8.542 8.542 8.075 0.467 RESID 21 (W): N 119.404 119.404 120.573 -1.169 RESID 21 (W): HA 4.301 4.301 4.305 -0.004 RESID 21 (W): H 8.530 8.530 8.243 0.287 RESID 22 (L): N 118.425 118.425 120.583 -2.158 RESID 22 (L): HA 3.810 3.810 3.982 -0.172 RESID 22 (L): C 177.770 177.770 179.041 -1.271 RESID 22 (L): CA 57.546 57.546 57.720 -0.174 RESID 22 (L): CB 41.091 41.091 41.204 -0.113 RESID 22 (L): H 8.275 8.275 7.959 0.316 RESID 23 (L): N 118.342 118.342 120.107 -1.765 RESID 23 (L): HA 3.803 3.803 4.026 -0.223 RESID 23 (L): C 177.738 177.738 178.820 -1.082 RESID 23 (L): CA 57.717 57.717 58.300 -0.583 RESID 23 (L): CB 40.810 40.810 41.932 -1.122 RESID 23 (L): H 8.158 8.158 8.601 -0.443 RESID 24 (L): N 118.660 118.660 119.801 -1.141 RESID 24 (L): HA 3.785 3.785 4.003 -0.218 RESID 24 (L): C 178.031 178.031 178.449 -0.418 RESID 24 (L): CA 57.851 57.851 58.085 -0.234 RESID 24 (L): CB 40.703 40.703 41.803 -1.101 RESID 24 (L): H 8.060 8.060 8.190 -0.130 RESID 25 (V): N 118.249 118.249 119.493 -1.244 RESID 25 (V): HA 3.454 3.454 3.365 0.089 RESID 25 (V): C 177.314 177.314 177.995 -0.681 RESID 25 (V): CA 66.805 66.805 66.952 -0.147 RESID 25 (V): CB 30.758 30.758 31.542 -0.784 RESID 25 (V): H 8.145 8.145 7.446 0.699 RESID 26 (I): N 119.609 119.609 119.855 -0.246 RESID 26 (I): HA 3.589 3.589 3.553 0.036 RESID 26 (I): C 179.140 179.140 177.991 1.149 RESID 26 (I): CA 65.005 65.005 65.507 -0.502 RESID 26 (I): CB 36.875 36.875 37.660 -0.785 RESID 26 (I): H 8.305 8.305 7.638 0.667 RESID 27 (I): N 123.241 123.241 119.740 3.501 RESID 27 (I): HA 3.568 3.568 3.621 -0.053 RESID 27 (I): C 177.292 177.292 178.053 -0.761 RESID 27 (I): CA 65.551 65.551 65.676 -0.125 RESID 27 (I): CB 36.941 36.941 37.772 -0.831 RESID 27 (I): H 8.780 8.780 7.732 1.048 RESID 28 (L): N 120.378 120.378 119.121 1.257 RESID 28 (L): HA 3.983 3.983 3.917 0.066 RESID 28 (L): C 178.412 178.412 179.158 -0.746 RESID 28 (L): CA 57.916 57.916 57.922 -0.006 RESID 28 (L): CB 40.862 40.862 41.110 -0.248 RESID 28 (L): H 8.748 8.748 7.926 0.822 RESID 29 (R): N 117.043 117.043 119.581 -2.538 RESID 29 (R): HA 3.990 3.990 4.027 -0.037 RESID 29 (R): C 177.684 177.684 178.942 -1.258 RESID 29 (R): CA 58.370 58.370 59.789 -1.419 RESID 29 (R): CB 29.534 29.534 30.009 -0.475 RESID 29 (R): H 8.479 8.479 8.169 0.309 RESID 30 (T): N 115.547 115.547 115.404 0.143 RESID 30 (T): HA 4.016 4.016 4.096 -0.080 RESID 30 (T): C 175.727 175.727 176.825 -1.098 RESID 30 (T): CA 65.740 65.740 66.546 -0.806 RESID 30 (T): CB 68.362 68.362 68.643 -0.281 RESID 30 (T): H 7.973 7.973 7.810 0.163 RESID 31 (V): N 120.909 120.909 120.996 -0.087 RESID 31 (V): HA 3.805 3.805 3.722 0.083 RESID 31 (V): C 176.694 176.694 177.496 -0.802 RESID 31 (V): CA 64.874 64.874 66.556 -1.682 RESID 31 (V): CB 31.135 31.135 31.467 -0.332 RESID 31 (V): H 8.344 8.344 7.794 0.550 RESID 32 (K): N 120.269 120.269 119.432 0.837 RESID 32 (K): HA 4.182 4.182 4.065 0.117 RESID 32 (K): C 177.183 177.183 179.050 -1.867 RESID 32 (K): CA 57.422 57.422 58.779 -1.357 RESID 32 (K): CB 31.853 31.853 32.175 -0.322 RESID 32 (K): H 8.082 8.082 7.995 0.087 RESID 33 (R): N 119.458 119.458 118.606 0.852 RESID 33 (R): HA 4.218 4.218 4.157 0.061 RESID 33 (R): C 176.879 176.879 178.409 -1.530 RESID 33 (R): CA 56.788 56.788 58.445 -1.657 RESID 33 (R): CB 29.932 29.932 29.967 -0.035 RESID 33 (R): H 7.885 7.885 7.754 0.131 RESID 34 (A): N 123.244 123.244 121.495 1.749 RESID 34 (A): HA 4.279 4.279 4.177 0.102 RESID 34 (A): C 177.162 177.162 179.228 -2.066 RESID 34 (A): CA 52.702 52.702 54.364 -1.662 RESID 34 (A): CB 18.259 18.259 18.363 -0.104 RESID 34 (A): H 8.106 8.106 7.647 0.459 RESID 35 (N): N 116.546 116.546 117.625 -1.079 RESID 35 (N): HA 4.725 4.725 4.573 0.152 RESID 35 (N): C 174.912 174.912 177.659 -2.747 RESID 35 (N): CA 52.843 52.843 54.771 -1.928 RESID 35 (N): CB 38.810 38.810 38.789 0.021 RESID 35 (N): H 8.057 8.057 7.948 0.109 RESID 36 (G): N 108.684 108.684 107.147 1.537 RESID 36 (G): C 173.118 173.118 174.377 -1.259 RESID 36 (G): CA 45.077 45.077 45.288 -0.211 RESID 36 (G): H 8.075 8.075 7.863 0.212 N HA C CA CB H RESID 3 (T): 0.317 0.178 -2.330 -2.100 0.194 -0.152 RESID 4 (N): 0.457 0.162 -2.078 -2.228 -0.364 -0.487 RESID 5 (L): 0.441 0.073 -1.251 -0.506 -0.335 0.830 RESID 6 (E): -2.873 -0.127 -2.429 0.234 -1.226 0.254 RESID 7 (I): -3.044 0.025 -1.492 -1.168 -0.888 -0.241 RESID 8 (I): -0.731 0.108 -0.905 -0.915 -0.753 0.256 RESID 9 (I): -1.083 0.156 -0.013 -1.108 -0.596 -0.130 RESID 10 (L): 1.746 0.051 -2.470 0.118 0.765 0.425 RESID 11 (V): -0.950 -0.079 -1.137 -0.671 -0.097 0.566 RESID 12 (G): 0.350 ----- 2.158 -0.767 ----- 0.599 RESID 13 (T): -2.824 -0.218 -1.336 1.345 0.370 -0.002 RESID 14 (A): 0.028 -0.381 -1.317 -0.101 -0.911 -0.533 RESID 15 (V): -2.776 -0.074 ----- -0.092 -0.939 0.411 RESID 16 (I): -0.500 0.003 -1.168 1.319 0.385 0.172 RESID 17 (A): -1.458 -0.325 -1.577 -0.275 -0.591 0.352 RESID 18 (M): -2.399 -0.043 -0.978 0.728 0.200 0.506 RESID 19 (F): -2.102 0.084 -1.370 -1.414 -0.342 0.286 RESID 20 (F): 0.152 -0.207 ----- -0.610 -0.173 0.467 RESID 21 (W): -1.169 -0.004 ----- ----- ----- 0.287 RESID 22 (L): -2.158 -0.172 -1.271 -0.174 -0.113 0.316 RESID 23 (L): -1.765 -0.223 -1.082 -0.583 -1.122 -0.443 RESID 24 (L): -1.141 -0.218 -0.418 -0.234 -1.101 -0.130 RESID 25 (V): -1.244 0.089 -0.681 -0.147 -0.784 0.699 RESID 26 (I): -0.246 0.036 1.149 -0.502 -0.785 0.667 RESID 27 (I): 3.501 -0.053 -0.761 -0.125 -0.831 1.048 RESID 28 (L): 1.257 0.066 -0.746 -0.006 -0.248 0.822 RESID 29 (R): -2.538 -0.037 -1.258 -1.419 -0.475 0.309 RESID 30 (T): 0.143 -0.080 -1.098 -0.806 -0.281 0.163 RESID 31 (V): -0.087 0.083 -0.802 -1.682 -0.332 0.550 RESID 32 (K): 0.837 0.117 -1.867 -1.357 -0.322 0.087 RESID 33 (R): 0.852 0.061 -1.530 -1.657 -0.035 0.131 RESID 34 (A): 1.749 0.102 -2.066 -1.662 -0.104 0.459 RESID 35 (N): -1.079 0.152 -2.747 -1.928 0.021 0.109 RESID 36 (G): 1.537 ----- -1.259 -0.211 ----- 0.212 DATA CS_STAT_INFO N RMS: 1.637 ppm Count: 35 Average Difference: 0.504 +/- 1.580 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 37 Average Difference: 0.005 +/- 0.162 ppm DATA CS_STAT_INFO C RMS: 1.513 ppm Count: 32 Average Difference: 1.176 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 34 Average Difference: 0.659 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 0.603 ppm Count: 32 Average Difference: 0.370 +/- 0.483 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 35 Average Difference: -0.257 +/- 0.372 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.643 121.643 119.740 1.903 RESID 2 (K): HA 4.580 4.580 4.444 0.136 RESID 2 (K): C 176.249 176.249 177.700 -1.451 RESID 2 (K): CA 57.181 57.181 57.199 -0.018 RESID 2 (K): CB 32.121 32.121 33.070 -0.949 RESID 2 (K): H 8.371 8.371 7.955 0.416 RESID 3 (T): N 113.909 113.909 116.027 -2.118 RESID 3 (T): HA 4.165 4.165 4.020 0.145 RESID 3 (T): C 174.259 174.259 176.465 -2.206 RESID 3 (T): CA 63.240 63.240 65.577 -2.337 RESID 3 (T): CB 68.478 68.478 68.216 0.262 RESID 3 (T): H 8.062 8.062 8.242 -0.180 RESID 4 (N): N 120.010 120.010 119.800 0.210 RESID 4 (N): HA 4.613 4.613 4.478 0.135 RESID 4 (N): C 175.727 175.727 178.039 -2.312 RESID 4 (N): CA 54.172 54.172 55.939 -1.767 RESID 4 (N): CB 37.630 37.630 37.659 -0.029 RESID 4 (N): H 8.094 8.094 8.739 -0.645 RESID 5 (L): N 121.143 121.143 121.444 -0.301 RESID 5 (L): HA 4.066 4.066 4.044 0.022 RESID 5 (L): C 177.205 177.205 178.554 -1.349 RESID 5 (L): CA 57.390 57.390 57.890 -0.500 RESID 5 (L): CB 41.393 41.393 41.832 -0.439 RESID 5 (L): H 8.143 8.143 7.350 0.793 RESID 6 (E): N 116.843 116.843 119.767 -2.924 RESID 6 (E): HA 3.816 3.816 3.948 -0.132 RESID 6 (E): C 177.020 177.020 179.453 -2.433 RESID 6 (E): CA 59.733 59.733 59.477 0.256 RESID 6 (E): CB 27.879 27.879 29.089 -1.210 RESID 6 (E): H 8.425 8.425 8.210 0.215 RESID 7 (I): N 117.010 117.010 120.069 -3.059 RESID 7 (I): HA 3.756 3.756 3.735 0.021 RESID 7 (I): C 176.466 176.466 177.949 -1.483 RESID 7 (I): CA 64.113 64.113 65.255 -1.143 RESID 7 (I): CB 36.990 36.990 37.878 -0.888 RESID 7 (I): H 7.718 7.718 7.961 -0.243 RESID 8 (I): N 119.491 119.491 120.315 -0.824 RESID 8 (I): HA 3.629 3.629 3.555 0.074 RESID 8 (I): C 177.097 177.097 178.156 -1.059 RESID 8 (I): CA 64.963 64.963 65.771 -0.808 RESID 8 (I): CB 37.007 37.007 37.682 -0.675 RESID 8 (I): H 7.796 7.796 7.568 0.228 RESID 9 (I): N 118.434 118.434 119.520 -1.086 RESID 9 (I): HA 3.717 3.717 3.679 0.038 RESID 9 (I): C 178.010 178.010 178.256 -0.246 RESID 9 (I): CA 64.576 64.576 64.462 0.114 RESID 9 (I): CB 36.919 36.919 36.467 0.452 RESID 9 (I): H 8.242 8.242 8.428 -0.186 RESID 10 (L): N 122.496 122.496 121.025 1.471 RESID 10 (L): HA 4.082 4.082 4.011 0.071 RESID 10 (L): C 177.455 177.455 180.057 -2.602 RESID 10 (L): CA 58.429 58.429 58.481 -0.052 RESID 10 (L): CB 41.515 41.515 40.754 0.761 RESID 10 (L): H 8.199 8.199 7.845 0.354 RESID 11 (V): N 117.697 117.697 118.626 -0.929 RESID 11 (V): HA 3.558 3.558 3.637 -0.079 RESID 11 (V): C 177.140 177.140 178.282 -1.142 RESID 11 (V): CA 66.286 66.286 66.963 -0.677 RESID 11 (V): CB 30.916 30.916 31.022 -0.106 RESID 11 (V): H 8.620 8.620 8.067 0.553 RESID 12 (G): N 106.308 106.308 105.852 0.456 RESID 12 (G): C 178.053 178.053 176.125 1.928 RESID 12 (G): CA 46.975 46.975 47.671 -0.696 RESID 12 (G): H 8.822 8.822 8.165 0.657 RESID 13 (T): N 114.187 114.187 116.615 -2.428 RESID 13 (T): HA 3.838 3.838 4.030 -0.192 RESID 13 (T): C 175.194 175.194 176.517 -1.323 RESID 13 (T): CA 66.851 66.851 66.210 0.641 RESID 13 (T): CB 68.420 68.420 68.710 -0.290 RESID 13 (T): H 8.290 8.290 8.321 -0.031 RESID 14 (A): N 124.415 124.415 124.830 -0.415 RESID 14 (A): HA 3.726 3.726 4.087 -0.361 RESID 14 (A): C 178.216 178.216 179.574 -1.358 RESID 14 (A): CA 54.963 54.963 55.100 -0.137 RESID 14 (A): CB 17.180 17.180 18.185 -1.005 RESID 14 (A): H 7.831 7.831 8.356 -0.525 RESID 15 (V): N 116.690 116.690 119.531 -2.841 RESID 15 (V): HA 3.525 3.525 3.650 -0.125 RESID 15 (V): CA 66.460 66.460 66.993 -0.533 RESID 15 (V): CB 30.720 30.720 31.842 -1.122 RESID 15 (V): H 8.128 8.128 7.692 0.436 RESID 16 (I): N 118.922 118.922 119.287 -0.365 RESID 16 (I): HA 3.646 3.646 3.658 -0.012 RESID 16 (I): C 176.857 176.857 178.001 -1.144 RESID 16 (I): CA 64.779 64.779 63.429 1.349 RESID 16 (I): CB 36.712 36.712 36.384 0.328 RESID 16 (I): H 7.948 7.948 7.737 0.211 RESID 17 (A): N 121.524 121.524 122.813 -1.289 RESID 17 (A): HA 3.938 3.938 4.229 -0.291 RESID 17 (A): C 178.412 178.412 179.972 -1.560 RESID 17 (A): CA 55.117 55.117 55.317 -0.200 RESID 17 (A): CB 17.678 17.678 18.213 -0.535 RESID 17 (A): H 8.407 8.407 7.963 0.444 RESID 18 (M): N 116.280 116.280 118.285 -2.005 RESID 18 (M): HA 4.197 4.197 4.125 0.072 RESID 18 (M): C 177.347 177.347 178.520 -1.173 RESID 18 (M): CA 58.791 58.791 59.287 -0.496 RESID 18 (M): CB 32.163 32.163 32.599 -0.436 RESID 18 (M): H 8.322 8.322 7.840 0.482 RESID 19 (F): N 118.720 118.720 120.399 -1.679 RESID 19 (F): HA 4.201 4.201 4.136 0.065 RESID 19 (F): C 176.162 176.162 177.445 -1.283 RESID 19 (F): CA 60.912 60.912 61.462 -0.550 RESID 19 (F): CB 38.239 38.239 38.666 -0.427 RESID 19 (F): H 8.402 8.402 8.075 0.327 RESID 20 (F): N 118.374 118.374 118.313 0.061 RESID 20 (F): HA 4.019 4.019 4.206 -0.187 RESID 20 (F): CA 61.436 61.436 62.069 -0.633 RESID 20 (F): CB 38.341 38.341 38.517 -0.176 RESID 20 (F): H 8.542 8.542 8.064 0.478 RESID 21 (W): N 119.404 119.404 120.698 -1.294 RESID 21 (W): HA 4.301 4.301 4.283 0.018 RESID 21 (W): H 8.530 8.530 8.249 0.281 RESID 22 (L): N 118.425 118.425 118.869 -0.444 RESID 22 (L): HA 3.810 3.810 3.846 -0.036 RESID 22 (L): C 177.770 177.770 178.947 -1.177 RESID 22 (L): CA 57.546 57.546 58.112 -0.566 RESID 22 (L): CB 41.091 41.091 41.907 -0.816 RESID 22 (L): H 8.275 8.275 7.980 0.295 RESID 23 (L): N 118.342 118.342 120.063 -1.721 RESID 23 (L): HA 3.803 3.803 4.051 -0.248 RESID 23 (L): C 177.738 177.738 178.698 -0.960 RESID 23 (L): CA 57.717 57.717 58.189 -0.472 RESID 23 (L): CB 40.810 40.810 42.084 -1.274 RESID 23 (L): H 8.158 8.158 8.713 -0.555 RESID 24 (L): N 118.660 118.660 119.674 -1.014 RESID 24 (L): HA 3.785 3.785 4.007 -0.222 RESID 24 (L): C 178.031 178.031 178.470 -0.439 RESID 24 (L): CA 57.851 57.851 58.168 -0.317 RESID 24 (L): CB 40.703 40.703 41.723 -1.020 RESID 24 (L): H 8.060 8.060 8.219 -0.159 RESID 25 (V): N 118.249 118.249 119.634 -1.385 RESID 25 (V): HA 3.454 3.454 3.460 -0.006 RESID 25 (V): C 177.314 177.314 178.005 -0.691 RESID 25 (V): CA 66.805 66.805 67.181 -0.376 RESID 25 (V): CB 30.758 30.758 31.420 -0.662 RESID 25 (V): H 8.145 8.145 7.496 0.649 RESID 26 (I): N 119.609 119.609 119.719 -0.110 RESID 26 (I): HA 3.589 3.589 3.536 0.053 RESID 26 (I): C 179.140 179.140 178.019 1.121 RESID 26 (I): CA 65.005 65.005 65.529 -0.524 RESID 26 (I): CB 36.875 36.875 37.620 -0.745 RESID 26 (I): H 8.305 8.305 7.661 0.644 RESID 27 (I): N 123.241 123.241 119.731 3.510 RESID 27 (I): HA 3.568 3.568 3.617 -0.049 RESID 27 (I): C 177.292 177.292 178.052 -0.760 RESID 27 (I): CA 65.551 65.551 65.662 -0.111 RESID 27 (I): CB 36.941 36.941 37.761 -0.820 RESID 27 (I): H 8.780 8.780 7.747 1.033 RESID 28 (L): N 120.378 120.378 119.104 1.274 RESID 28 (L): HA 3.983 3.983 3.920 0.063 RESID 28 (L): C 178.412 178.412 179.147 -0.735 RESID 28 (L): CA 57.916 57.916 57.920 -0.005 RESID 28 (L): CB 40.862 40.862 41.126 -0.264 RESID 28 (L): H 8.748 8.748 7.946 0.802 RESID 29 (R): N 117.043 117.043 119.516 -2.473 RESID 29 (R): HA 3.990 3.990 4.031 -0.041 RESID 29 (R): C 177.684 177.684 178.912 -1.228 RESID 29 (R): CA 58.370 58.370 59.879 -1.509 RESID 29 (R): CB 29.534 29.534 30.039 -0.505 RESID 29 (R): H 8.479 8.479 8.098 0.381 RESID 30 (T): N 115.547 115.547 115.600 -0.053 RESID 30 (T): HA 4.016 4.016 4.094 -0.078 RESID 30 (T): C 175.727 175.727 176.572 -0.845 RESID 30 (T): CA 65.740 65.740 66.838 -1.098 RESID 30 (T): CB 68.362 68.362 68.527 -0.165 RESID 30 (T): H 7.973 7.973 7.876 0.097 RESID 31 (V): N 120.909 120.909 120.281 0.628 RESID 31 (V): HA 3.805 3.805 3.669 0.136 RESID 31 (V): C 176.694 176.694 177.094 -0.400 RESID 31 (V): CA 64.874 64.874 66.344 -1.470 RESID 31 (V): CB 31.135 31.135 31.605 -0.470 RESID 31 (V): H 8.344 8.344 7.775 0.569 RESID 32 (K): N 120.269 120.269 118.754 1.515 RESID 32 (K): HA 4.182 4.182 4.118 0.064 RESID 32 (K): C 177.183 177.183 178.945 -1.762 RESID 32 (K): CA 57.422 57.422 58.892 -1.470 RESID 32 (K): CB 31.853 31.853 31.857 -0.004 RESID 32 (K): H 8.082 8.082 7.809 0.273 RESID 33 (R): N 119.458 119.458 119.560 -0.102 RESID 33 (R): HA 4.218 4.218 4.221 -0.003 RESID 33 (R): C 176.879 176.879 178.274 -1.395 RESID 33 (R): CA 56.788 56.788 58.196 -1.408 RESID 33 (R): CB 29.932 29.932 29.926 0.006 RESID 33 (R): H 7.885 7.885 7.843 0.042 RESID 34 (A): N 123.244 123.244 121.497 1.747 RESID 34 (A): HA 4.279 4.279 4.160 0.119 RESID 34 (A): C 177.162 177.162 179.469 -2.307 RESID 34 (A): CA 52.702 52.702 54.618 -1.916 RESID 34 (A): CB 18.259 18.259 18.172 0.087 RESID 34 (A): H 8.106 8.106 7.723 0.383 RESID 35 (N): N 116.546 116.546 116.995 -0.449 RESID 35 (N): HA 4.725 4.725 4.530 0.195 RESID 35 (N): C 174.912 174.912 175.798 -0.886 RESID 35 (N): CA 52.843 52.843 54.711 -1.867 RESID 35 (N): CB 38.810 38.810 39.183 -0.373 RESID 35 (N): H 8.057 8.057 7.825 0.232 RESID 36 (G): N 108.684 108.684 106.096 2.588 RESID 36 (G): C 173.118 173.118 174.016 -0.898 RESID 36 (G): CA 45.077 45.077 44.671 0.406 RESID 36 (G): H 8.075 8.075 7.414 0.661 N HA C CA CB H RESID 3 (T): -2.118 0.145 -2.206 -2.337 0.262 -0.180 RESID 4 (N): 0.210 0.135 -2.312 -1.767 -0.029 -0.645 RESID 5 (L): -0.301 0.022 -1.349 -0.500 -0.439 0.793 RESID 6 (E): -2.924 -0.132 -2.433 0.256 -1.210 0.215 RESID 7 (I): -3.059 0.021 -1.483 -1.143 -0.888 -0.243 RESID 8 (I): -0.824 0.074 -1.059 -0.808 -0.675 0.228 RESID 9 (I): -1.086 0.038 -0.246 0.114 0.452 -0.186 RESID 10 (L): 1.471 0.071 -2.602 -0.052 0.761 0.354 RESID 11 (V): -0.929 -0.079 -1.142 -0.677 -0.106 0.553 RESID 12 (G): 0.456 ----- 1.928 -0.696 ----- 0.657 RESID 13 (T): -2.428 -0.192 -1.323 0.641 -0.290 -0.031 RESID 14 (A): -0.415 -0.361 -1.358 -0.137 -1.005 -0.525 RESID 15 (V): -2.841 -0.125 ----- -0.533 -1.122 0.436 RESID 16 (I): -0.365 -0.012 -1.144 1.349 0.328 0.211 RESID 17 (A): -1.289 -0.291 -1.560 -0.200 -0.535 0.444 RESID 18 (M): -2.005 0.072 -1.173 -0.496 -0.436 0.482 RESID 19 (F): -1.679 0.065 -1.283 -0.550 -0.427 0.327 RESID 20 (F): 0.061 -0.187 ----- -0.633 -0.176 0.478 RESID 21 (W): -1.294 0.018 ----- ----- ----- 0.281 RESID 22 (L): -0.444 -0.036 -1.177 -0.566 -0.816 0.295 RESID 23 (L): -1.721 -0.248 -0.960 -0.472 -1.274 -0.555 RESID 24 (L): -1.014 -0.222 -0.439 -0.317 -1.020 -0.159 RESID 25 (V): -1.385 -0.006 -0.691 -0.376 -0.662 0.649 RESID 26 (I): -0.110 0.053 1.121 -0.524 -0.745 0.644 RESID 27 (I): 3.510 -0.049 -0.760 -0.111 -0.820 1.033 RESID 28 (L): 1.274 0.063 -0.735 -0.005 -0.264 0.802 RESID 29 (R): -2.473 -0.041 -1.228 -1.509 -0.505 0.381 RESID 30 (T): -0.053 -0.078 -0.845 -1.098 -0.165 0.097 RESID 31 (V): 0.628 0.136 -0.400 -1.470 -0.470 0.569 RESID 32 (K): 1.515 0.064 -1.762 -1.470 -0.004 0.273 RESID 33 (R): -0.102 -0.003 -1.395 -1.408 0.006 0.042 RESID 34 (A): 1.747 0.119 -2.307 -1.916 0.087 0.383 RESID 35 (N): -0.449 0.195 -0.886 -1.867 -0.373 0.232 RESID 36 (G): 2.588 ----- -0.898 0.406 ----- 0.661 DATA CS_STAT_INFO N RMS: 1.643 ppm Count: 35 Average Difference: 0.456 +/- 1.602 ppm DATA CS_STAT_INFO HA RMS: 0.134 ppm Count: 37 Average Difference: 0.015 +/- 0.135 ppm DATA CS_STAT_INFO C RMS: 1.428 ppm Count: 32 Average Difference: 1.111 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 34 Average Difference: 0.614 +/- 0.792 ppm DATA CS_STAT_INFO CB RMS: 0.650 ppm Count: 32 Average Difference: 0.422 +/- 0.502 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 35 Average Difference: -0.269 +/- 0.394 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.643 121.643 121.624 0.019 RESID 2 (K): HA 4.580 4.580 4.400 0.180 RESID 2 (K): C 176.249 176.249 177.228 -0.979 RESID 2 (K): CA 57.181 57.181 56.830 0.351 RESID 2 (K): CB 32.121 32.121 32.831 -0.710 RESID 2 (K): H 8.371 8.371 8.402 -0.031 RESID 3 (T): N 113.909 113.909 116.155 -2.246 RESID 3 (T): HA 4.165 4.165 4.053 0.112 RESID 3 (T): C 174.259 174.259 176.463 -2.204 RESID 3 (T): CA 63.240 63.240 65.129 -1.889 RESID 3 (T): CB 68.478 68.478 68.109 0.369 RESID 3 (T): H 8.062 8.062 8.348 -0.286 RESID 4 (N): N 120.010 120.010 119.802 0.208 RESID 4 (N): HA 4.613 4.613 4.477 0.136 RESID 4 (N): C 175.727 175.727 177.980 -2.253 RESID 4 (N): CA 54.172 54.172 55.880 -1.708 RESID 4 (N): CB 37.630 37.630 37.539 0.091 RESID 4 (N): H 8.094 8.094 8.748 -0.654 RESID 5 (L): N 121.143 121.143 121.236 -0.093 RESID 5 (L): HA 4.066 4.066 4.031 0.035 RESID 5 (L): C 177.205 177.205 178.475 -1.270 RESID 5 (L): CA 57.390 57.390 57.920 -0.530 RESID 5 (L): CB 41.393 41.393 41.787 -0.394 RESID 5 (L): H 8.143 8.143 7.400 0.743 RESID 6 (E): N 116.843 116.843 119.707 -2.864 RESID 6 (E): HA 3.816 3.816 3.943 -0.127 RESID 6 (E): C 177.020 177.020 179.448 -2.428 RESID 6 (E): CA 59.733 59.733 59.492 0.241 RESID 6 (E): CB 27.879 27.879 29.097 -1.218 RESID 6 (E): H 8.425 8.425 8.118 0.307 RESID 7 (I): N 117.010 117.010 120.052 -3.042 RESID 7 (I): HA 3.756 3.756 3.732 0.024 RESID 7 (I): C 176.466 176.466 177.953 -1.487 RESID 7 (I): CA 64.113 64.113 65.282 -1.169 RESID 7 (I): CB 36.990 36.990 37.879 -0.889 RESID 7 (I): H 7.718 7.718 7.961 -0.243 RESID 8 (I): N 119.491 119.491 120.222 -0.731 RESID 8 (I): HA 3.629 3.629 3.522 0.107 RESID 8 (I): C 177.097 177.097 178.006 -0.909 RESID 8 (I): CA 64.963 64.963 65.874 -0.911 RESID 8 (I): CB 37.007 37.007 37.760 -0.753 RESID 8 (I): H 7.796 7.796 7.542 0.254 RESID 9 (I): N 118.434 118.434 119.522 -1.088 RESID 9 (I): HA 3.717 3.717 3.564 0.153 RESID 9 (I): C 178.010 178.010 178.021 -0.011 RESID 9 (I): CA 64.576 64.576 65.691 -1.115 RESID 9 (I): CB 36.919 36.919 37.518 -0.599 RESID 9 (I): H 8.242 8.242 8.378 -0.136 RESID 10 (L): N 122.496 122.496 120.868 1.628 RESID 10 (L): HA 4.082 4.082 4.017 0.065 RESID 10 (L): C 177.455 177.455 179.856 -2.401 RESID 10 (L): CA 58.429 58.429 58.267 0.162 RESID 10 (L): CB 41.515 41.515 40.738 0.777 RESID 10 (L): H 8.199 8.199 7.793 0.406 RESID 11 (V): N 117.697 117.697 118.247 -0.550 RESID 11 (V): HA 3.558 3.558 3.636 -0.078 RESID 11 (V): C 177.140 177.140 178.358 -1.218 RESID 11 (V): CA 66.286 66.286 66.959 -0.673 RESID 11 (V): CB 30.916 30.916 30.799 0.117 RESID 11 (V): H 8.620 8.620 8.097 0.523 RESID 12 (G): N 106.308 106.308 106.402 -0.094 RESID 12 (G): C 178.053 178.053 175.923 2.130 RESID 12 (G): CA 46.975 46.975 47.526 -0.551 RESID 12 (G): H 8.822 8.822 8.185 0.637 RESID 13 (T): N 114.187 114.187 116.569 -2.382 RESID 13 (T): HA 3.838 3.838 4.030 -0.192 RESID 13 (T): C 175.194 175.194 176.617 -1.423 RESID 13 (T): CA 66.851 66.851 66.078 0.773 RESID 13 (T): CB 68.420 68.420 68.816 -0.396 RESID 13 (T): H 8.290 8.290 8.291 -0.001 RESID 14 (A): N 124.415 124.415 124.506 -0.091 RESID 14 (A): HA 3.726 3.726 4.089 -0.363 RESID 14 (A): C 178.216 178.216 179.544 -1.328 RESID 14 (A): CA 54.963 54.963 55.038 -0.075 RESID 14 (A): CB 17.180 17.180 18.226 -1.046 RESID 14 (A): H 7.831 7.831 8.348 -0.517 RESID 15 (V): N 116.690 116.690 119.632 -2.942 RESID 15 (V): HA 3.525 3.525 3.668 -0.143 RESID 15 (V): CA 66.460 66.460 66.743 -0.283 RESID 15 (V): CB 30.720 30.720 31.483 -0.763 RESID 15 (V): H 8.128 8.128 7.747 0.381 RESID 16 (I): N 118.922 118.922 119.522 -0.600 RESID 16 (I): HA 3.646 3.646 3.652 -0.006 RESID 16 (I): C 176.857 176.857 178.028 -1.171 RESID 16 (I): CA 64.779 64.779 63.538 1.241 RESID 16 (I): CB 36.712 36.712 36.306 0.407 RESID 16 (I): H 7.948 7.948 7.751 0.197 RESID 17 (A): N 121.524 121.524 122.649 -1.125 RESID 17 (A): HA 3.938 3.938 4.246 -0.308 RESID 17 (A): C 178.412 178.412 179.722 -1.310 RESID 17 (A): CA 55.117 55.117 55.276 -0.159 RESID 17 (A): CB 17.678 17.678 18.194 -0.516 RESID 17 (A): H 8.407 8.407 8.033 0.374 RESID 18 (M): N 116.280 116.280 118.711 -2.431 RESID 18 (M): HA 4.197 4.197 4.149 0.048 RESID 18 (M): C 177.347 177.347 178.186 -0.839 RESID 18 (M): CA 58.791 58.791 58.992 -0.201 RESID 18 (M): CB 32.163 32.163 32.682 -0.519 RESID 18 (M): H 8.322 8.322 7.812 0.510 RESID 19 (F): N 118.720 118.720 119.939 -1.219 RESID 19 (F): HA 4.201 4.201 4.130 0.071 RESID 19 (F): C 176.162 176.162 177.466 -1.304 RESID 19 (F): CA 60.912 60.912 61.581 -0.669 RESID 19 (F): CB 38.239 38.239 38.626 -0.387 RESID 19 (F): H 8.402 8.402 7.959 0.443 RESID 20 (F): N 118.374 118.374 118.360 0.014 RESID 20 (F): HA 4.019 4.019 4.198 -0.179 RESID 20 (F): CA 61.436 61.436 62.057 -0.621 RESID 20 (F): CB 38.341 38.341 38.498 -0.158 RESID 20 (F): H 8.542 8.542 8.071 0.471 RESID 21 (W): N 119.404 119.404 120.646 -1.242 RESID 21 (W): HA 4.301 4.301 4.281 0.020 RESID 21 (W): H 8.530 8.530 8.243 0.287 RESID 22 (L): N 118.425 118.425 118.912 -0.487 RESID 22 (L): HA 3.810 3.810 3.833 -0.023 RESID 22 (L): C 177.770 177.770 178.960 -1.190 RESID 22 (L): CA 57.546 57.546 57.998 -0.452 RESID 22 (L): CB 41.091 41.091 41.946 -0.855 RESID 22 (L): H 8.275 8.275 7.953 0.322 RESID 23 (L): N 118.342 118.342 120.155 -1.813 RESID 23 (L): HA 3.803 3.803 4.038 -0.235 RESID 23 (L): C 177.738 177.738 178.733 -0.995 RESID 23 (L): CA 57.717 57.717 58.217 -0.500 RESID 23 (L): CB 40.810 40.810 42.074 -1.264 RESID 23 (L): H 8.158 8.158 8.711 -0.553 RESID 24 (L): N 118.660 118.660 119.617 -0.957 RESID 24 (L): HA 3.785 3.785 3.997 -0.212 RESID 24 (L): C 178.031 178.031 178.500 -0.469 RESID 24 (L): CA 57.851 57.851 58.116 -0.265 RESID 24 (L): CB 40.703 40.703 41.671 -0.968 RESID 24 (L): H 8.060 8.060 8.250 -0.190 RESID 25 (V): N 118.249 118.249 119.627 -1.378 RESID 25 (V): HA 3.454 3.454 3.455 -0.001 RESID 25 (V): C 177.314 177.314 177.989 -0.675 RESID 25 (V): CA 66.805 66.805 67.236 -0.431 RESID 25 (V): CB 30.758 30.758 31.435 -0.677 RESID 25 (V): H 8.145 8.145 7.493 0.652 RESID 26 (I): N 119.609 119.609 119.662 -0.053 RESID 26 (I): HA 3.589 3.589 3.533 0.056 RESID 26 (I): C 179.140 179.140 178.000 1.140 RESID 26 (I): CA 65.005 65.005 65.475 -0.470 RESID 26 (I): CB 36.875 36.875 37.563 -0.688 RESID 26 (I): H 8.305 8.305 7.660 0.645 RESID 27 (I): N 123.241 123.241 119.834 3.407 RESID 27 (I): HA 3.568 3.568 3.619 -0.051 RESID 27 (I): C 177.292 177.292 178.050 -0.758 RESID 27 (I): CA 65.551 65.551 65.739 -0.188 RESID 27 (I): CB 36.941 36.941 37.805 -0.864 RESID 27 (I): H 8.780 8.780 7.771 1.009 RESID 28 (L): N 120.378 120.378 118.915 1.463 RESID 28 (L): HA 3.983 3.983 3.936 0.047 RESID 28 (L): C 178.412 178.412 179.206 -0.794 RESID 28 (L): CA 57.916 57.916 57.722 0.194 RESID 28 (L): CB 40.862 40.862 41.099 -0.237 RESID 28 (L): H 8.748 8.748 7.853 0.895 RESID 29 (R): N 117.043 117.043 119.918 -2.875 RESID 29 (R): HA 3.990 3.990 4.027 -0.037 RESID 29 (R): C 177.684 177.684 178.897 -1.213 RESID 29 (R): CA 58.370 58.370 59.849 -1.479 RESID 29 (R): CB 29.534 29.534 30.024 -0.490 RESID 29 (R): H 8.479 8.479 8.241 0.238 RESID 30 (T): N 115.547 115.547 115.289 0.258 RESID 30 (T): HA 4.016 4.016 4.092 -0.076 RESID 30 (T): C 175.727 175.727 176.894 -1.167 RESID 30 (T): CA 65.740 65.740 66.533 -0.793 RESID 30 (T): CB 68.362 68.362 68.621 -0.259 RESID 30 (T): H 7.973 7.973 7.854 0.119 RESID 31 (V): N 120.909 120.909 120.471 0.438 RESID 31 (V): HA 3.805 3.805 3.766 0.039 RESID 31 (V): C 176.694 176.694 177.793 -1.099 RESID 31 (V): CA 64.874 64.874 66.026 -1.152 RESID 31 (V): CB 31.135 31.135 31.282 -0.147 RESID 31 (V): H 8.344 8.344 7.805 0.539 RESID 32 (K): N 120.269 120.269 119.399 0.870 RESID 32 (K): HA 4.182 4.182 4.080 0.102 RESID 32 (K): C 177.183 177.183 179.247 -2.064 RESID 32 (K): CA 57.422 57.422 59.082 -1.660 RESID 32 (K): CB 31.853 31.853 32.117 -0.264 RESID 32 (K): H 8.082 8.082 8.013 0.069 RESID 33 (R): N 119.458 119.458 118.718 0.740 RESID 33 (R): HA 4.218 4.218 4.106 0.112 RESID 33 (R): C 176.879 176.879 177.780 -0.901 RESID 33 (R): CA 56.788 56.788 58.014 -1.226 RESID 33 (R): CB 29.932 29.932 29.985 -0.053 RESID 33 (R): H 7.885 7.885 7.766 0.119 RESID 34 (A): N 123.244 123.244 120.771 2.473 RESID 34 (A): HA 4.279 4.279 4.118 0.161 RESID 34 (A): C 177.162 177.162 179.267 -2.105 RESID 34 (A): CA 52.702 52.702 54.668 -1.966 RESID 34 (A): CB 18.259 18.259 18.087 0.172 RESID 34 (A): H 8.106 8.106 7.603 0.503 RESID 35 (N): N 116.546 116.546 116.673 -0.127 RESID 35 (N): HA 4.725 4.725 4.556 0.169 RESID 35 (N): C 174.912 174.912 176.773 -1.861 RESID 35 (N): CA 52.843 52.843 55.153 -2.310 RESID 35 (N): CB 38.810 38.810 38.820 -0.010 RESID 35 (N): H 8.057 8.057 7.909 0.148 RESID 36 (G): N 108.684 108.684 107.047 1.637 RESID 36 (G): C 173.118 173.118 174.037 -0.919 RESID 36 (G): CA 45.077 45.077 45.075 0.002 RESID 36 (G): H 8.075 8.075 7.627 0.448 N HA C CA CB H RESID 3 (T): -2.246 0.112 -2.204 -1.889 0.369 -0.286 RESID 4 (N): 0.208 0.136 -2.253 -1.708 0.091 -0.654 RESID 5 (L): -0.093 0.035 -1.270 -0.530 -0.394 0.743 RESID 6 (E): -2.864 -0.127 -2.428 0.241 -1.218 0.307 RESID 7 (I): -3.042 0.024 -1.487 -1.169 -0.889 -0.243 RESID 8 (I): -0.731 0.107 -0.909 -0.911 -0.753 0.254 RESID 9 (I): -1.088 0.153 -0.011 -1.115 -0.599 -0.136 RESID 10 (L): 1.628 0.065 -2.401 0.162 0.777 0.406 RESID 11 (V): -0.550 -0.078 -1.218 -0.673 0.117 0.523 RESID 12 (G): -0.094 ----- 2.130 -0.551 ----- 0.637 RESID 13 (T): -2.382 -0.192 -1.423 0.773 -0.396 -0.001 RESID 14 (A): -0.091 -0.363 -1.328 -0.075 -1.046 -0.517 RESID 15 (V): -2.942 -0.143 ----- -0.283 -0.763 0.381 RESID 16 (I): -0.600 -0.006 -1.171 1.241 0.407 0.197 RESID 17 (A): -1.125 -0.308 -1.310 -0.159 -0.516 0.374 RESID 18 (M): -2.431 0.048 -0.839 -0.201 -0.519 0.510 RESID 19 (F): -1.219 0.071 -1.304 -0.669 -0.387 0.443 RESID 20 (F): 0.014 -0.179 ----- -0.621 -0.158 0.471 RESID 21 (W): -1.242 0.020 ----- ----- ----- 0.287 RESID 22 (L): -0.487 -0.023 -1.190 -0.452 -0.855 0.322 RESID 23 (L): -1.813 -0.235 -0.995 -0.500 -1.264 -0.553 RESID 24 (L): -0.957 -0.212 -0.469 -0.265 -0.968 -0.190 RESID 25 (V): -1.378 -0.001 -0.675 -0.431 -0.677 0.652 RESID 26 (I): -0.053 0.056 1.140 -0.470 -0.688 0.645 RESID 27 (I): 3.407 -0.051 -0.758 -0.188 -0.864 1.009 RESID 28 (L): 1.463 0.047 -0.794 0.194 -0.237 0.895 RESID 29 (R): -2.875 -0.037 -1.213 -1.479 -0.490 0.238 RESID 30 (T): 0.258 -0.076 -1.167 -0.793 -0.259 0.119 RESID 31 (V): 0.438 0.039 -1.099 -1.152 -0.147 0.539 RESID 32 (K): 0.870 0.102 -2.064 -1.660 -0.264 0.069 RESID 33 (R): 0.740 0.112 -0.901 -1.226 -0.053 0.119 RESID 34 (A): 2.473 0.161 -2.105 -1.966 0.172 0.503 RESID 35 (N): -0.127 0.169 -1.861 -2.310 -0.010 0.148 RESID 36 (G): 1.637 ----- -0.919 0.002 ----- 0.448 DATA CS_STAT_INFO N RMS: 1.611 ppm Count: 35 Average Difference: 0.494 +/- 1.556 ppm DATA CS_STAT_INFO HA RMS: 0.135 ppm Count: 37 Average Difference: 0.020 +/- 0.135 ppm DATA CS_STAT_INFO C RMS: 1.435 ppm Count: 32 Average Difference: 1.109 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 0.984 ppm Count: 34 Average Difference: 0.603 +/- 0.789 ppm DATA CS_STAT_INFO CB RMS: 0.632 ppm Count: 32 Average Difference: 0.412 +/- 0.486 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 35 Average Difference: -0.246 +/- 0.396 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.643 121.643 119.388 2.255 RESID 2 (K): HA 4.580 4.580 4.520 0.060 RESID 2 (K): C 176.249 176.249 177.815 -1.566 RESID 2 (K): CA 57.181 57.181 57.113 0.068 RESID 2 (K): CB 32.121 32.121 33.389 -1.268 RESID 2 (K): H 8.371 8.371 7.841 0.530 RESID 3 (T): N 113.909 113.909 115.256 -1.347 RESID 3 (T): HA 4.165 4.165 4.038 0.127 RESID 3 (T): C 174.259 174.259 176.356 -2.097 RESID 3 (T): CA 63.240 63.240 65.642 -2.402 RESID 3 (T): CB 68.478 68.478 68.477 0.001 RESID 3 (T): H 8.062 8.062 8.127 -0.065 RESID 4 (N): N 120.010 120.010 119.129 0.881 RESID 4 (N): HA 4.613 4.613 4.488 0.125 RESID 4 (N): C 175.727 175.727 177.754 -2.027 RESID 4 (N): CA 54.172 54.172 56.061 -1.889 RESID 4 (N): CB 37.630 37.630 37.861 -0.231 RESID 4 (N): H 8.094 8.094 8.666 -0.572 RESID 5 (L): N 121.143 121.143 120.891 0.252 RESID 5 (L): HA 4.066 4.066 4.018 0.048 RESID 5 (L): C 177.205 177.205 178.445 -1.240 RESID 5 (L): CA 57.390 57.390 57.924 -0.534 RESID 5 (L): CB 41.393 41.393 41.764 -0.371 RESID 5 (L): H 8.143 8.143 7.356 0.787 RESID 6 (E): N 116.843 116.843 119.719 -2.876 RESID 6 (E): HA 3.816 3.816 3.944 -0.128 RESID 6 (E): C 177.020 177.020 179.453 -2.433 RESID 6 (E): CA 59.733 59.733 59.494 0.239 RESID 6 (E): CB 27.879 27.879 29.100 -1.221 RESID 6 (E): H 8.425 8.425 8.170 0.255 RESID 7 (I): N 117.010 117.010 120.048 -3.038 RESID 7 (I): HA 3.756 3.756 3.733 0.023 RESID 7 (I): C 176.466 176.466 177.958 -1.492 RESID 7 (I): CA 64.113 64.113 65.285 -1.172 RESID 7 (I): CB 36.990 36.990 37.883 -0.892 RESID 7 (I): H 7.718 7.718 7.963 -0.245 RESID 8 (I): N 119.491 119.491 120.243 -0.752 RESID 8 (I): HA 3.629 3.629 3.524 0.105 RESID 8 (I): C 177.097 177.097 178.004 -0.907 RESID 8 (I): CA 64.963 64.963 65.875 -0.912 RESID 8 (I): CB 37.007 37.007 37.769 -0.762 RESID 8 (I): H 7.796 7.796 7.542 0.254 RESID 9 (I): N 118.434 118.434 119.543 -1.109 RESID 9 (I): HA 3.717 3.717 3.566 0.151 RESID 9 (I): C 178.010 178.010 178.017 -0.007 RESID 9 (I): CA 64.576 64.576 65.700 -1.124 RESID 9 (I): CB 36.919 36.919 37.520 -0.601 RESID 9 (I): H 8.242 8.242 8.388 -0.146 RESID 10 (L): N 122.496 122.496 120.776 1.720 RESID 10 (L): HA 4.082 4.082 4.033 0.049 RESID 10 (L): C 177.455 177.455 179.922 -2.467 RESID 10 (L): CA 58.429 58.429 58.311 0.118 RESID 10 (L): CB 41.515 41.515 40.753 0.762 RESID 10 (L): H 8.199 8.199 7.780 0.419 RESID 11 (V): N 117.697 117.697 118.638 -0.941 RESID 11 (V): HA 3.558 3.558 3.634 -0.076 RESID 11 (V): C 177.140 177.140 178.287 -1.147 RESID 11 (V): CA 66.286 66.286 66.951 -0.665 RESID 11 (V): CB 30.916 30.916 31.013 -0.097 RESID 11 (V): H 8.620 8.620 8.049 0.571 RESID 12 (G): N 106.308 106.308 105.857 0.451 RESID 12 (G): C 178.053 178.053 176.128 1.925 RESID 12 (G): CA 46.975 46.975 47.669 -0.694 RESID 12 (G): H 8.822 8.822 8.169 0.653 RESID 13 (T): N 114.187 114.187 116.662 -2.475 RESID 13 (T): HA 3.838 3.838 4.026 -0.188 RESID 13 (T): C 175.194 175.194 176.508 -1.314 RESID 13 (T): CA 66.851 66.851 66.235 0.616 RESID 13 (T): CB 68.420 68.420 68.699 -0.279 RESID 13 (T): H 8.290 8.290 8.316 -0.026 RESID 14 (A): N 124.415 124.415 124.762 -0.347 RESID 14 (A): HA 3.726 3.726 4.079 -0.352 RESID 14 (A): C 178.216 178.216 179.649 -1.433 RESID 14 (A): CA 54.963 54.963 55.139 -0.176 RESID 14 (A): CB 17.180 17.180 18.184 -1.004 RESID 14 (A): H 7.831 7.831 8.390 -0.559 RESID 15 (V): N 116.690 116.690 119.347 -2.657 RESID 15 (V): HA 3.525 3.525 3.670 -0.145 RESID 15 (V): CA 66.460 66.460 67.027 -0.567 RESID 15 (V): CB 30.720 30.720 31.574 -0.854 RESID 15 (V): H 8.128 8.128 7.694 0.434 RESID 16 (I): N 118.922 118.922 119.588 -0.666 RESID 16 (I): HA 3.646 3.646 3.654 -0.008 RESID 16 (I): C 176.857 176.857 178.016 -1.159 RESID 16 (I): CA 64.779 64.779 63.560 1.219 RESID 16 (I): CB 36.712 36.712 36.341 0.371 RESID 16 (I): H 7.948 7.948 7.748 0.200 RESID 17 (A): N 121.524 121.524 122.626 -1.102 RESID 17 (A): HA 3.938 3.938 4.246 -0.308 RESID 17 (A): C 178.412 178.412 179.782 -1.370 RESID 17 (A): CA 55.117 55.117 55.297 -0.180 RESID 17 (A): CB 17.678 17.678 18.203 -0.525 RESID 17 (A): H 8.407 8.407 8.056 0.351 RESID 18 (M): N 116.280 116.280 118.665 -2.385 RESID 18 (M): HA 4.197 4.197 4.157 0.040 RESID 18 (M): C 177.347 177.347 178.171 -0.824 RESID 18 (M): CA 58.791 58.791 58.984 -0.193 RESID 18 (M): CB 32.163 32.163 32.660 -0.497 RESID 18 (M): H 8.322 8.322 7.786 0.536 RESID 19 (F): N 118.720 118.720 120.065 -1.345 RESID 19 (F): HA 4.201 4.201 4.140 0.061 RESID 19 (F): C 176.162 176.162 177.534 -1.372 RESID 19 (F): CA 60.912 60.912 61.470 -0.558 RESID 19 (F): CB 38.239 38.239 38.557 -0.318 RESID 19 (F): H 8.402 8.402 8.045 0.357 RESID 20 (F): N 118.374 118.374 118.324 0.050 RESID 20 (F): HA 4.019 4.019 4.193 -0.174 RESID 20 (F): CA 61.436 61.436 62.052 -0.616 RESID 20 (F): CB 38.341 38.341 38.487 -0.146 RESID 20 (F): H 8.542 8.542 8.087 0.455 RESID 21 (W): N 119.404 119.404 120.661 -1.257 RESID 21 (W): HA 4.301 4.301 4.279 0.022 RESID 21 (W): H 8.530 8.530 8.238 0.292 RESID 22 (L): N 118.425 118.425 118.923 -0.498 RESID 22 (L): HA 3.810 3.810 3.834 -0.024 RESID 22 (L): C 177.770 177.770 178.954 -1.184 RESID 22 (L): CA 57.546 57.546 58.076 -0.530 RESID 22 (L): CB 41.091 41.091 41.946 -0.855 RESID 22 (L): H 8.275 8.275 7.964 0.311 RESID 23 (L): N 118.342 118.342 120.118 -1.776 RESID 23 (L): HA 3.803 3.803 4.035 -0.232 RESID 23 (L): C 177.738 177.738 178.725 -0.987 RESID 23 (L): CA 57.717 57.717 58.205 -0.488 RESID 23 (L): CB 40.810 40.810 42.063 -1.253 RESID 23 (L): H 8.158 8.158 8.709 -0.551 RESID 24 (L): N 118.660 118.660 119.624 -0.964 RESID 24 (L): HA 3.785 3.785 3.990 -0.205 RESID 24 (L): C 178.031 178.031 178.500 -0.469 RESID 24 (L): CA 57.851 57.851 58.129 -0.278 RESID 24 (L): CB 40.703 40.703 41.674 -0.971 RESID 24 (L): H 8.060 8.060 8.252 -0.192 RESID 25 (V): N 118.249 118.249 119.598 -1.349 RESID 25 (V): HA 3.454 3.454 3.453 0.001 RESID 25 (V): C 177.314 177.314 177.996 -0.682 RESID 25 (V): CA 66.805 66.805 67.233 -0.428 RESID 25 (V): CB 30.758 30.758 31.431 -0.673 RESID 25 (V): H 8.145 8.145 7.490 0.655 RESID 26 (I): N 119.609 119.609 119.651 -0.042 RESID 26 (I): HA 3.589 3.589 3.536 0.053 RESID 26 (I): C 179.140 179.140 178.004 1.136 RESID 26 (I): CA 65.005 65.005 65.462 -0.457 RESID 26 (I): CB 36.875 36.875 37.562 -0.687 RESID 26 (I): H 8.305 8.305 7.658 0.647 RESID 27 (I): N 123.241 123.241 119.877 3.364 RESID 27 (I): HA 3.568 3.568 3.617 -0.049 RESID 27 (I): C 177.292 177.292 178.039 -0.747 RESID 27 (I): CA 65.551 65.551 65.743 -0.192 RESID 27 (I): CB 36.941 36.941 37.809 -0.868 RESID 27 (I): H 8.780 8.780 7.770 1.010 RESID 28 (L): N 120.378 120.378 118.917 1.461 RESID 28 (L): HA 3.983 3.983 3.932 0.051 RESID 28 (L): C 178.412 178.412 179.208 -0.796 RESID 28 (L): CA 57.916 57.916 57.743 0.173 RESID 28 (L): CB 40.862 40.862 41.087 -0.225 RESID 28 (L): H 8.748 8.748 7.852 0.896 RESID 29 (R): N 117.043 117.043 119.878 -2.835 RESID 29 (R): HA 3.990 3.990 4.006 -0.016 RESID 29 (R): C 177.684 177.684 178.806 -1.122 RESID 29 (R): CA 58.370 58.370 60.072 -1.702 RESID 29 (R): CB 29.534 29.534 30.015 -0.481 RESID 29 (R): H 8.479 8.479 8.257 0.222 RESID 30 (T): N 115.547 115.547 115.701 -0.154 RESID 30 (T): HA 4.016 4.016 4.044 -0.028 RESID 30 (T): C 175.727 175.727 176.787 -1.060 RESID 30 (T): CA 65.740 65.740 66.512 -0.772 RESID 30 (T): CB 68.362 68.362 68.754 -0.392 RESID 30 (T): H 7.973 7.973 7.842 0.131 RESID 31 (V): N 120.909 120.909 120.804 0.105 RESID 31 (V): HA 3.805 3.805 3.732 0.073 RESID 31 (V): C 176.694 176.694 177.126 -0.432 RESID 31 (V): CA 64.874 64.874 66.401 -1.527 RESID 31 (V): CB 31.135 31.135 31.510 -0.375 RESID 31 (V): H 8.344 8.344 7.752 0.592 RESID 32 (K): N 120.269 120.269 119.467 0.802 RESID 32 (K): HA 4.182 4.182 4.068 0.114 RESID 32 (K): C 177.183 177.183 178.998 -1.815 RESID 32 (K): CA 57.422 57.422 58.843 -1.421 RESID 32 (K): CB 31.853 31.853 32.258 -0.405 RESID 32 (K): H 8.082 8.082 7.966 0.116 RESID 33 (R): N 119.458 119.458 118.864 0.594 RESID 33 (R): HA 4.218 4.218 4.150 0.068 RESID 33 (R): C 176.879 176.879 178.190 -1.311 RESID 33 (R): CA 56.788 56.788 58.457 -1.669 RESID 33 (R): CB 29.932 29.932 29.908 0.024 RESID 33 (R): H 7.885 7.885 7.757 0.128 RESID 34 (A): N 123.244 123.244 121.488 1.756 RESID 34 (A): HA 4.279 4.279 4.092 0.187 RESID 34 (A): C 177.162 177.162 179.501 -2.339 RESID 34 (A): CA 52.702 52.702 54.900 -2.198 RESID 34 (A): CB 18.259 18.259 18.219 0.040 RESID 34 (A): H 8.106 8.106 7.653 0.453 RESID 35 (N): N 116.546 116.546 115.510 1.036 RESID 35 (N): HA 4.725 4.725 4.534 0.191 RESID 35 (N): C 174.912 174.912 176.859 -1.947 RESID 35 (N): CA 52.843 52.843 55.223 -2.380 RESID 35 (N): CB 38.810 38.810 38.533 0.277 RESID 35 (N): H 8.057 8.057 7.829 0.228 RESID 36 (G): N 108.684 108.684 107.725 0.959 RESID 36 (G): C 173.118 173.118 174.071 -0.953 RESID 36 (G): CA 45.077 45.077 45.286 -0.209 RESID 36 (G): H 8.075 8.075 7.256 0.819 N HA C CA CB H RESID 3 (T): -1.347 0.127 -2.097 -2.402 0.001 -0.065 RESID 4 (N): 0.881 0.125 -2.027 -1.889 -0.231 -0.572 RESID 5 (L): 0.252 0.048 -1.240 -0.534 -0.371 0.787 RESID 6 (E): -2.876 -0.128 -2.433 0.239 -1.221 0.255 RESID 7 (I): -3.038 0.023 -1.492 -1.172 -0.892 -0.245 RESID 8 (I): -0.752 0.105 -0.907 -0.912 -0.762 0.254 RESID 9 (I): -1.109 0.151 -0.007 -1.124 -0.601 -0.146 RESID 10 (L): 1.720 0.049 -2.467 0.118 0.762 0.419 RESID 11 (V): -0.941 -0.076 -1.147 -0.665 -0.097 0.571 RESID 12 (G): 0.451 ----- 1.925 -0.694 ----- 0.653 RESID 13 (T): -2.475 -0.188 -1.314 0.616 -0.279 -0.026 RESID 14 (A): -0.347 -0.352 -1.433 -0.176 -1.004 -0.559 RESID 15 (V): -2.657 -0.145 ----- -0.567 -0.854 0.434 RESID 16 (I): -0.666 -0.008 -1.159 1.219 0.371 0.200 RESID 17 (A): -1.102 -0.308 -1.370 -0.180 -0.525 0.351 RESID 18 (M): -2.385 0.040 -0.824 -0.193 -0.497 0.536 RESID 19 (F): -1.345 0.061 -1.372 -0.558 -0.318 0.357 RESID 20 (F): 0.050 -0.174 ----- -0.616 -0.146 0.455 RESID 21 (W): -1.257 0.022 ----- ----- ----- 0.292 RESID 22 (L): -0.498 -0.024 -1.184 -0.530 -0.855 0.311 RESID 23 (L): -1.776 -0.232 -0.987 -0.488 -1.253 -0.551 RESID 24 (L): -0.964 -0.205 -0.469 -0.278 -0.971 -0.192 RESID 25 (V): -1.349 0.001 -0.682 -0.428 -0.673 0.655 RESID 26 (I): -0.042 0.053 1.136 -0.457 -0.687 0.647 RESID 27 (I): 3.364 -0.049 -0.747 -0.192 -0.868 1.010 RESID 28 (L): 1.461 0.051 -0.796 0.173 -0.225 0.896 RESID 29 (R): -2.835 -0.016 -1.122 -1.702 -0.481 0.222 RESID 30 (T): -0.154 -0.028 -1.060 -0.772 -0.392 0.131 RESID 31 (V): 0.105 0.073 -0.432 -1.527 -0.375 0.592 RESID 32 (K): 0.802 0.114 -1.815 -1.421 -0.405 0.116 RESID 33 (R): 0.594 0.068 -1.311 -1.669 0.024 0.128 RESID 34 (A): 1.756 0.187 -2.339 -2.198 0.040 0.453 RESID 35 (N): 1.036 0.191 -1.947 -2.380 0.277 0.228 RESID 36 (G): 0.959 ----- -0.953 -0.209 ----- 0.819 DATA CS_STAT_INFO N RMS: 1.594 ppm Count: 35 Average Difference: 0.407 +/- 1.563 ppm DATA CS_STAT_INFO HA RMS: 0.133 ppm Count: 37 Average Difference: 0.010 +/- 0.134 ppm DATA CS_STAT_INFO C RMS: 1.430 ppm Count: 32 Average Difference: 1.114 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 34 Average Difference: 0.691 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 0.660 ppm Count: 32 Average Difference: 0.462 +/- 0.480 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 35 Average Difference: -0.284 +/- 0.398 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.643 121.643 119.994 1.649 RESID 2 (K): HA 4.580 4.580 4.200 0.380 RESID 2 (K): C 176.249 176.249 177.745 -1.496 RESID 2 (K): CA 57.181 57.181 58.520 -1.339 RESID 2 (K): CB 32.121 32.121 32.323 -0.202 RESID 2 (K): H 8.371 8.371 8.203 0.169 RESID 3 (T): N 113.909 113.909 113.590 0.319 RESID 3 (T): HA 4.165 4.165 3.998 0.167 RESID 3 (T): C 174.259 174.259 176.580 -2.321 RESID 3 (T): CA 63.240 63.240 65.293 -2.053 RESID 3 (T): CB 68.478 68.478 68.356 0.122 RESID 3 (T): H 8.062 8.062 8.206 -0.144 RESID 4 (N): N 120.010 120.010 119.614 0.396 RESID 4 (N): HA 4.613 4.613 4.477 0.136 RESID 4 (N): C 175.727 175.727 177.801 -2.074 RESID 4 (N): CA 54.172 54.172 56.464 -2.292 RESID 4 (N): CB 37.630 37.630 37.924 -0.294 RESID 4 (N): H 8.094 8.094 8.633 -0.539 RESID 5 (L): N 121.143 121.143 120.520 0.623 RESID 5 (L): HA 4.066 4.066 4.007 0.059 RESID 5 (L): C 177.205 177.205 178.480 -1.275 RESID 5 (L): CA 57.390 57.390 57.916 -0.526 RESID 5 (L): CB 41.393 41.393 41.727 -0.334 RESID 5 (L): H 8.143 8.143 7.307 0.836 RESID 6 (E): N 116.843 116.843 119.723 -2.880 RESID 6 (E): HA 3.816 3.816 3.945 -0.129 RESID 6 (E): C 177.020 177.020 179.454 -2.434 RESID 6 (E): CA 59.733 59.733 59.492 0.242 RESID 6 (E): CB 27.879 27.879 29.099 -1.220 RESID 6 (E): H 8.425 8.425 8.158 0.267 RESID 7 (I): N 117.010 117.010 120.050 -3.040 RESID 7 (I): HA 3.756 3.756 3.734 0.022 RESID 7 (I): C 176.466 176.466 177.958 -1.492 RESID 7 (I): CA 64.113 64.113 65.279 -1.167 RESID 7 (I): CB 36.990 36.990 37.880 -0.890 RESID 7 (I): H 7.718 7.718 7.965 -0.247 RESID 8 (I): N 119.491 119.491 120.247 -0.756 RESID 8 (I): HA 3.629 3.629 3.524 0.105 RESID 8 (I): C 177.097 177.097 178.004 -0.907 RESID 8 (I): CA 64.963 64.963 65.874 -0.911 RESID 8 (I): CB 37.007 37.007 37.770 -0.763 RESID 8 (I): H 7.796 7.796 7.542 0.254 RESID 9 (I): N 118.434 118.434 119.543 -1.109 RESID 9 (I): HA 3.717 3.717 3.566 0.151 RESID 9 (I): C 178.010 178.010 178.016 -0.006 RESID 9 (I): CA 64.576 64.576 65.698 -1.122 RESID 9 (I): CB 36.919 36.919 37.522 -0.603 RESID 9 (I): H 8.242 8.242 8.386 -0.144 RESID 10 (L): N 122.496 122.496 120.780 1.716 RESID 10 (L): HA 4.082 4.082 4.032 0.050 RESID 10 (L): C 177.455 177.455 179.923 -2.468 RESID 10 (L): CA 58.429 58.429 58.312 0.117 RESID 10 (L): CB 41.515 41.515 40.750 0.765 RESID 10 (L): H 8.199 8.199 7.777 0.422 RESID 11 (V): N 117.697 117.697 118.632 -0.935 RESID 11 (V): HA 3.558 3.558 3.635 -0.077 RESID 11 (V): C 177.140 177.140 178.289 -1.149 RESID 11 (V): CA 66.286 66.286 66.945 -0.659 RESID 11 (V): CB 30.916 30.916 31.015 -0.099 RESID 11 (V): H 8.620 8.620 8.047 0.573 RESID 12 (G): N 106.308 106.308 105.851 0.457 RESID 12 (G): C 178.053 178.053 176.129 1.924 RESID 12 (G): CA 46.975 46.975 47.669 -0.694 RESID 12 (G): H 8.822 8.822 8.168 0.654 RESID 13 (T): N 114.187 114.187 116.646 -2.459 RESID 13 (T): HA 3.838 3.838 4.028 -0.190 RESID 13 (T): C 175.194 175.194 176.509 -1.315 RESID 13 (T): CA 66.851 66.851 66.230 0.621 RESID 13 (T): CB 68.420 68.420 68.700 -0.280 RESID 13 (T): H 8.290 8.290 8.319 -0.029 RESID 14 (A): N 124.415 124.415 124.916 -0.501 RESID 14 (A): HA 3.726 3.726 4.089 -0.363 RESID 14 (A): C 178.216 178.216 179.739 -1.523 RESID 14 (A): CA 54.963 54.963 55.230 -0.267 RESID 14 (A): CB 17.180 17.180 18.181 -1.001 RESID 14 (A): H 7.831 7.831 8.473 -0.642 RESID 15 (V): N 116.690 116.690 119.395 -2.705 RESID 15 (V): HA 3.525 3.525 3.698 -0.173 RESID 15 (V): CA 66.460 66.460 66.343 0.117 RESID 15 (V): CB 30.720 30.720 31.076 -0.356 RESID 15 (V): H 8.128 8.128 7.763 0.365 RESID 16 (I): N 118.922 118.922 120.007 -1.085 RESID 16 (I): HA 3.646 3.646 3.690 -0.044 RESID 16 (I): C 176.857 176.857 178.071 -1.214 RESID 16 (I): CA 64.779 64.779 63.842 0.937 RESID 16 (I): CB 36.712 36.712 36.221 0.491 RESID 16 (I): H 7.948 7.948 7.850 0.098 RESID 17 (A): N 121.524 121.524 122.666 -1.142 RESID 17 (A): HA 3.938 3.938 4.250 -0.312 RESID 17 (A): C 178.412 178.412 179.788 -1.376 RESID 17 (A): CA 55.117 55.117 55.274 -0.157 RESID 17 (A): CB 17.678 17.678 18.224 -0.546 RESID 17 (A): H 8.407 8.407 8.034 0.373 RESID 18 (M): N 116.280 116.280 118.803 -2.523 RESID 18 (M): HA 4.197 4.197 4.211 -0.014 RESID 18 (M): C 177.347 177.347 178.155 -0.808 RESID 18 (M): CA 58.791 58.791 58.029 0.762 RESID 18 (M): CB 32.163 32.163 32.405 -0.242 RESID 18 (M): H 8.322 8.322 7.818 0.504 RESID 19 (F): N 118.720 118.720 120.068 -1.348 RESID 19 (F): HA 4.201 4.201 4.121 0.080 RESID 19 (F): C 176.162 176.162 177.474 -1.312 RESID 19 (F): CA 60.912 60.912 61.433 -0.521 RESID 19 (F): CB 38.239 38.239 38.569 -0.330 RESID 19 (F): H 8.402 8.402 7.973 0.429 RESID 20 (F): N 118.374 118.374 118.323 0.051 RESID 20 (F): HA 4.019 4.019 4.193 -0.174 RESID 20 (F): CA 61.436 61.436 62.054 -0.618 RESID 20 (F): CB 38.341 38.341 38.493 -0.152 RESID 20 (F): H 8.542 8.542 8.083 0.459 RESID 21 (W): N 119.404 119.404 120.667 -1.263 RESID 21 (W): HA 4.301 4.301 4.281 0.020 RESID 21 (W): H 8.530 8.530 8.245 0.285 RESID 22 (L): N 118.425 118.425 119.044 -0.619 RESID 22 (L): HA 3.810 3.810 3.839 -0.029 RESID 22 (L): C 177.770 177.770 178.954 -1.184 RESID 22 (L): CA 57.546 57.546 58.054 -0.508 RESID 22 (L): CB 41.091 41.091 42.001 -0.910 RESID 22 (L): H 8.275 8.275 7.961 0.314 RESID 23 (L): N 118.342 118.342 120.133 -1.791 RESID 23 (L): HA 3.803 3.803 4.035 -0.232 RESID 23 (L): C 177.738 177.738 178.715 -0.977 RESID 23 (L): CA 57.717 57.717 58.215 -0.498 RESID 23 (L): CB 40.810 40.810 42.063 -1.253 RESID 23 (L): H 8.158 8.158 8.707 -0.549 RESID 24 (L): N 118.660 118.660 119.781 -1.121 RESID 24 (L): HA 3.785 3.785 4.016 -0.231 RESID 24 (L): C 178.031 178.031 178.538 -0.507 RESID 24 (L): CA 57.851 57.851 58.064 -0.213 RESID 24 (L): CB 40.703 40.703 41.673 -0.970 RESID 24 (L): H 8.060 8.060 8.255 -0.195 RESID 25 (V): N 118.249 118.249 119.441 -1.192 RESID 25 (V): HA 3.454 3.454 3.474 -0.020 RESID 25 (V): C 177.314 177.314 178.315 -1.001 RESID 25 (V): CA 66.805 66.805 66.588 0.217 RESID 25 (V): CB 30.758 30.758 30.972 -0.214 RESID 25 (V): H 8.145 8.145 7.511 0.634 RESID 26 (I): N 119.609 119.609 119.771 -0.162 RESID 26 (I): HA 3.589 3.589 3.559 0.030 RESID 26 (I): C 179.140 179.140 178.129 1.011 RESID 26 (I): CA 65.005 65.005 65.588 -0.583 RESID 26 (I): CB 36.875 36.875 37.564 -0.689 RESID 26 (I): H 8.305 8.305 7.676 0.629 RESID 27 (I): N 123.241 123.241 119.852 3.389 RESID 27 (I): HA 3.568 3.568 3.618 -0.050 RESID 27 (I): C 177.292 177.292 178.045 -0.753 RESID 27 (I): CA 65.551 65.551 65.751 -0.201 RESID 27 (I): CB 36.941 36.941 37.806 -0.865 RESID 27 (I): H 8.780 8.780 7.771 1.009 RESID 28 (L): N 120.378 120.378 118.872 1.506 RESID 28 (L): HA 3.983 3.983 3.940 0.043 RESID 28 (L): C 178.412 178.412 179.227 -0.815 RESID 28 (L): CA 57.916 57.916 57.664 0.252 RESID 28 (L): CB 40.862 40.862 41.090 -0.228 RESID 28 (L): H 8.748 8.748 7.847 0.901 RESID 29 (R): N 117.043 117.043 119.945 -2.902 RESID 29 (R): HA 3.990 3.990 4.028 -0.038 RESID 29 (R): C 177.684 177.684 178.900 -1.216 RESID 29 (R): CA 58.370 58.370 59.843 -1.472 RESID 29 (R): CB 29.534 29.534 30.030 -0.496 RESID 29 (R): H 8.479 8.479 8.241 0.238 RESID 30 (T): N 115.547 115.547 115.213 0.334 RESID 30 (T): HA 4.016 4.016 4.105 -0.089 RESID 30 (T): C 175.727 175.727 176.867 -1.140 RESID 30 (T): CA 65.740 65.740 66.526 -0.786 RESID 30 (T): CB 68.362 68.362 68.666 -0.304 RESID 30 (T): H 7.973 7.973 7.823 0.150 RESID 31 (V): N 120.909 120.909 120.709 0.200 RESID 31 (V): HA 3.805 3.805 3.735 0.070 RESID 31 (V): C 176.694 176.694 177.510 -0.816 RESID 31 (V): CA 64.874 64.874 66.287 -1.413 RESID 31 (V): CB 31.135 31.135 31.576 -0.441 RESID 31 (V): H 8.344 8.344 7.792 0.552 RESID 32 (K): N 120.269 120.269 119.801 0.468 RESID 32 (K): HA 4.182 4.182 4.112 0.070 RESID 32 (K): C 177.183 177.183 178.927 -1.744 RESID 32 (K): CA 57.422 57.422 58.185 -0.763 RESID 32 (K): CB 31.853 31.853 32.056 -0.202 RESID 32 (K): H 8.082 8.082 8.006 0.076 RESID 33 (R): N 119.458 119.458 118.867 0.591 RESID 33 (R): HA 4.218 4.218 4.166 0.052 RESID 33 (R): C 176.879 176.879 178.445 -1.566 RESID 33 (R): CA 56.788 56.788 58.602 -1.814 RESID 33 (R): CB 29.932 29.932 29.978 -0.046 RESID 33 (R): H 7.885 7.885 7.865 0.020 RESID 34 (A): N 123.244 123.244 121.505 1.739 RESID 34 (A): HA 4.279 4.279 4.251 0.028 RESID 34 (A): C 177.162 177.162 179.224 -2.062 RESID 34 (A): CA 52.702 52.702 54.241 -1.539 RESID 34 (A): CB 18.259 18.259 18.383 -0.124 RESID 34 (A): H 8.106 8.106 7.730 0.376 RESID 35 (N): N 116.546 116.546 116.921 -0.375 RESID 35 (N): HA 4.725 4.725 4.589 0.136 RESID 35 (N): C 174.912 174.912 177.180 -2.268 RESID 35 (N): CA 52.843 52.843 54.862 -2.019 RESID 35 (N): CB 38.810 38.810 39.007 -0.197 RESID 35 (N): H 8.057 8.057 8.023 0.034 RESID 36 (G): N 108.684 108.684 106.954 1.730 RESID 36 (G): C 173.118 173.118 174.407 -1.289 RESID 36 (G): CA 45.077 45.077 45.025 0.052 RESID 36 (G): H 8.075 8.075 7.796 0.279 N HA C CA CB H RESID 3 (T): 0.319 0.167 -2.321 -2.053 0.122 -0.144 RESID 4 (N): 0.396 0.136 -2.074 -2.292 -0.294 -0.539 RESID 5 (L): 0.623 0.059 -1.275 -0.526 -0.334 0.836 RESID 6 (E): -2.880 -0.129 -2.434 0.242 -1.220 0.267 RESID 7 (I): -3.040 0.022 -1.492 -1.167 -0.890 -0.247 RESID 8 (I): -0.756 0.105 -0.907 -0.911 -0.763 0.254 RESID 9 (I): -1.109 0.151 -0.006 -1.122 -0.603 -0.144 RESID 10 (L): 1.716 0.050 -2.468 0.117 0.765 0.422 RESID 11 (V): -0.935 -0.077 -1.149 -0.659 -0.099 0.573 RESID 12 (G): 0.457 ----- 1.924 -0.694 ----- 0.654 RESID 13 (T): -2.459 -0.190 -1.315 0.621 -0.280 -0.029 RESID 14 (A): -0.501 -0.363 -1.523 -0.267 -1.001 -0.642 RESID 15 (V): -2.705 -0.173 ----- 0.117 -0.356 0.365 RESID 16 (I): -1.085 -0.044 -1.214 0.937 0.491 0.098 RESID 17 (A): -1.142 -0.312 -1.376 -0.157 -0.546 0.373 RESID 18 (M): -2.523 -0.014 -0.808 0.762 -0.242 0.504 RESID 19 (F): -1.348 0.080 -1.312 -0.521 -0.330 0.429 RESID 20 (F): 0.051 -0.174 ----- -0.618 -0.152 0.459 RESID 21 (W): -1.263 0.020 ----- ----- ----- 0.285 RESID 22 (L): -0.619 -0.029 -1.184 -0.508 -0.910 0.314 RESID 23 (L): -1.791 -0.232 -0.977 -0.498 -1.253 -0.549 RESID 24 (L): -1.121 -0.231 -0.507 -0.213 -0.970 -0.195 RESID 25 (V): -1.192 -0.020 -1.001 0.217 -0.214 0.634 RESID 26 (I): -0.162 0.030 1.011 -0.583 -0.689 0.629 RESID 27 (I): 3.389 -0.050 -0.753 -0.201 -0.865 1.009 RESID 28 (L): 1.506 0.043 -0.815 0.252 -0.228 0.901 RESID 29 (R): -2.902 -0.038 -1.216 -1.472 -0.496 0.238 RESID 30 (T): 0.334 -0.089 -1.140 -0.786 -0.304 0.150 RESID 31 (V): 0.200 0.070 -0.816 -1.413 -0.441 0.552 RESID 32 (K): 0.468 0.070 -1.744 -0.763 -0.202 0.076 RESID 33 (R): 0.591 0.052 -1.566 -1.814 -0.046 0.020 RESID 34 (A): 1.739 0.028 -2.062 -1.539 -0.124 0.376 RESID 35 (N): -0.375 0.136 -2.268 -2.019 -0.197 0.034 RESID 36 (G): 1.730 ----- -1.289 0.052 ----- 0.279 DATA CS_STAT_INFO N RMS: 1.585 ppm Count: 35 Average Difference: 0.421 +/- 1.551 ppm DATA CS_STAT_INFO HA RMS: 0.145 ppm Count: 37 Average Difference: 0.026 +/- 0.145 ppm DATA CS_STAT_INFO C RMS: 1.472 ppm Count: 32 Average Difference: 1.174 +/- 0.901 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 34 Average Difference: 0.612 +/- 0.816 ppm DATA CS_STAT_INFO CB RMS: 0.594 ppm Count: 32 Average Difference: 0.402 +/- 0.444 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 35 Average Difference: -0.240 +/- 0.394 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.643 121.643 119.710 1.933 RESID 2 (K): HA 4.580 4.580 4.606 -0.026 RESID 2 (K): C 176.249 176.249 177.724 -1.475 RESID 2 (K): CA 57.181 57.181 57.178 0.003 RESID 2 (K): CB 32.121 32.121 33.378 -1.257 RESID 2 (K): H 8.371 8.371 8.067 0.304 RESID 3 (T): N 113.909 113.909 115.462 -1.553 RESID 3 (T): HA 4.165 4.165 4.056 0.109 RESID 3 (T): C 174.259 174.259 176.257 -1.998 RESID 3 (T): CA 63.240 63.240 65.645 -2.405 RESID 3 (T): CB 68.478 68.478 68.472 0.006 RESID 3 (T): H 8.062 8.062 8.156 -0.094 RESID 4 (N): N 120.010 120.010 119.423 0.587 RESID 4 (N): HA 4.613 4.613 4.485 0.128 RESID 4 (N): C 175.727 175.727 177.768 -2.041 RESID 4 (N): CA 54.172 54.172 56.120 -1.948 RESID 4 (N): CB 37.630 37.630 37.845 -0.215 RESID 4 (N): H 8.094 8.094 8.685 -0.591 RESID 5 (L): N 121.143 121.143 120.755 0.388 RESID 5 (L): HA 4.066 4.066 4.019 0.047 RESID 5 (L): C 177.205 177.205 178.487 -1.282 RESID 5 (L): CA 57.390 57.390 57.929 -0.539 RESID 5 (L): CB 41.393 41.393 41.757 -0.364 RESID 5 (L): H 8.143 8.143 7.320 0.823 RESID 6 (E): N 116.843 116.843 119.723 -2.880 RESID 6 (E): HA 3.816 3.816 3.944 -0.128 RESID 6 (E): C 177.020 177.020 179.448 -2.428 RESID 6 (E): CA 59.733 59.733 59.490 0.243 RESID 6 (E): CB 27.879 27.879 29.096 -1.217 RESID 6 (E): H 8.425 8.425 8.165 0.260 RESID 7 (I): N 117.010 117.010 120.042 -3.032 RESID 7 (I): HA 3.756 3.756 3.732 0.024 RESID 7 (I): C 176.466 176.466 177.956 -1.490 RESID 7 (I): CA 64.113 64.113 65.274 -1.161 RESID 7 (I): CB 36.990 36.990 37.876 -0.885 RESID 7 (I): H 7.718 7.718 7.959 -0.241 RESID 8 (I): N 119.491 119.491 120.233 -0.742 RESID 8 (I): HA 3.629 3.629 3.521 0.108 RESID 8 (I): C 177.097 177.097 178.007 -0.910 RESID 8 (I): CA 64.963 64.963 65.876 -0.913 RESID 8 (I): CB 37.007 37.007 37.763 -0.756 RESID 8 (I): H 7.796 7.796 7.540 0.256 RESID 9 (I): N 118.434 118.434 119.519 -1.085 RESID 9 (I): HA 3.717 3.717 3.561 0.156 RESID 9 (I): C 178.010 178.010 178.025 -0.015 RESID 9 (I): CA 64.576 64.576 65.678 -1.102 RESID 9 (I): CB 36.919 36.919 37.520 -0.601 RESID 9 (I): H 8.242 8.242 8.372 -0.130 RESID 10 (L): N 122.496 122.496 120.759 1.737 RESID 10 (L): HA 4.082 4.082 4.027 0.055 RESID 10 (L): C 177.455 177.455 179.924 -2.469 RESID 10 (L): CA 58.429 58.429 58.319 0.110 RESID 10 (L): CB 41.515 41.515 40.754 0.761 RESID 10 (L): H 8.199 8.199 7.777 0.422 RESID 11 (V): N 117.697 117.697 118.592 -0.895 RESID 11 (V): HA 3.558 3.558 3.634 -0.076 RESID 11 (V): C 177.140 177.140 178.270 -1.130 RESID 11 (V): CA 66.286 66.286 66.986 -0.700 RESID 11 (V): CB 30.916 30.916 31.028 -0.112 RESID 11 (V): H 8.620 8.620 8.049 0.571 RESID 12 (G): N 106.308 106.308 105.991 0.317 RESID 12 (G): C 178.053 178.053 175.860 2.193 RESID 12 (G): CA 46.975 46.975 47.645 -0.670 RESID 12 (G): H 8.822 8.822 8.125 0.697 RESID 13 (T): N 114.187 114.187 116.620 -2.433 RESID 13 (T): HA 3.838 3.838 4.033 -0.195 RESID 13 (T): C 175.194 175.194 176.607 -1.413 RESID 13 (T): CA 66.851 66.851 66.051 0.800 RESID 13 (T): CB 68.420 68.420 68.817 -0.397 RESID 13 (T): H 8.290 8.290 8.287 0.003 RESID 14 (A): N 124.415 124.415 124.664 -0.249 RESID 14 (A): HA 3.726 3.726 4.093 -0.367 RESID 14 (A): C 178.216 178.216 179.548 -1.332 RESID 14 (A): CA 54.963 54.963 55.108 -0.145 RESID 14 (A): CB 17.180 17.180 18.225 -1.045 RESID 14 (A): H 7.831 7.831 8.388 -0.557 RESID 15 (V): N 116.690 116.690 119.513 -2.823 RESID 15 (V): HA 3.525 3.525 3.704 -0.179 RESID 15 (V): CA 66.460 66.460 65.513 0.947 RESID 15 (V): CB 30.720 30.720 30.998 -0.278 RESID 15 (V): H 8.128 8.128 7.764 0.364 RESID 16 (I): N 118.922 118.922 119.720 -0.798 RESID 16 (I): HA 3.646 3.646 3.580 0.066 RESID 16 (I): C 176.857 176.857 177.966 -1.109 RESID 16 (I): CA 64.779 64.779 63.810 0.969 RESID 16 (I): CB 36.712 36.712 36.174 0.538 RESID 16 (I): H 7.948 7.948 7.769 0.179 RESID 17 (A): N 121.524 121.524 122.890 -1.366 RESID 17 (A): HA 3.938 3.938 4.190 -0.252 RESID 17 (A): C 178.412 178.412 180.207 -1.795 RESID 17 (A): CA 55.117 55.117 55.394 -0.277 RESID 17 (A): CB 17.678 17.678 18.298 -0.620 RESID 17 (A): H 8.407 8.407 8.028 0.379 RESID 18 (M): N 116.280 116.280 117.649 -1.369 RESID 18 (M): HA 4.197 4.197 4.224 -0.027 RESID 18 (M): C 177.347 177.347 178.641 -1.294 RESID 18 (M): CA 58.791 58.791 58.507 0.284 RESID 18 (M): CB 32.163 32.163 31.924 0.239 RESID 18 (M): H 8.322 8.322 7.779 0.543 RESID 19 (F): N 118.720 118.720 120.955 -2.235 RESID 19 (F): HA 4.201 4.201 4.142 0.059 RESID 19 (F): C 176.162 176.162 177.660 -1.498 RESID 19 (F): CA 60.912 60.912 62.199 -1.287 RESID 19 (F): CB 38.239 38.239 38.571 -0.332 RESID 19 (F): H 8.402 8.402 7.966 0.436 RESID 20 (F): N 118.374 118.374 117.980 0.394 RESID 20 (F): HA 4.019 4.019 4.211 -0.192 RESID 20 (F): CA 61.436 61.436 61.557 -0.121 RESID 20 (F): CB 38.341 38.341 38.359 -0.018 RESID 20 (F): H 8.542 8.542 8.048 0.494 RESID 21 (W): N 119.404 119.404 120.839 -1.435 RESID 21 (W): HA 4.301 4.301 4.290 0.011 RESID 21 (W): H 8.530 8.530 8.228 0.302 RESID 22 (L): N 118.425 118.425 119.247 -0.822 RESID 22 (L): HA 3.810 3.810 3.864 -0.054 RESID 22 (L): C 177.770 177.770 179.105 -1.335 RESID 22 (L): CA 57.546 57.546 58.166 -0.620 RESID 22 (L): CB 41.091 41.091 41.277 -0.186 RESID 22 (L): H 8.275 8.275 7.940 0.335 RESID 23 (L): N 118.342 118.342 120.522 -2.180 RESID 23 (L): HA 3.803 3.803 4.068 -0.265 RESID 23 (L): C 177.738 177.738 178.662 -0.924 RESID 23 (L): CA 57.717 57.717 58.486 -0.769 RESID 23 (L): CB 40.810 40.810 41.676 -0.866 RESID 23 (L): H 8.158 8.158 8.632 -0.474 RESID 24 (L): N 118.660 118.660 119.422 -0.762 RESID 24 (L): HA 3.785 3.785 4.017 -0.232 RESID 24 (L): C 178.031 178.031 178.600 -0.569 RESID 24 (L): CA 57.851 57.851 58.073 -0.222 RESID 24 (L): CB 40.703 40.703 41.701 -0.998 RESID 24 (L): H 8.060 8.060 8.170 -0.110 RESID 25 (V): N 118.249 118.249 119.586 -1.337 RESID 25 (V): HA 3.454 3.454 3.434 0.020 RESID 25 (V): C 177.314 177.314 178.298 -0.984 RESID 25 (V): CA 66.805 66.805 66.673 0.132 RESID 25 (V): CB 30.758 30.758 30.956 -0.198 RESID 25 (V): H 8.145 8.145 7.473 0.672 RESID 26 (I): N 119.609 119.609 119.671 -0.062 RESID 26 (I): HA 3.589 3.589 3.567 0.022 RESID 26 (I): C 179.140 179.140 178.122 1.018 RESID 26 (I): CA 65.005 65.005 65.602 -0.597 RESID 26 (I): CB 36.875 36.875 37.605 -0.730 RESID 26 (I): H 8.305 8.305 7.665 0.640 RESID 27 (I): N 123.241 123.241 119.898 3.343 RESID 27 (I): HA 3.568 3.568 3.624 -0.056 RESID 27 (I): C 177.292 177.292 178.091 -0.799 RESID 27 (I): CA 65.551 65.551 65.642 -0.091 RESID 27 (I): CB 36.941 36.941 37.776 -0.835 RESID 27 (I): H 8.780 8.780 7.672 1.108 RESID 28 (L): N 120.378 120.378 118.971 1.407 RESID 28 (L): HA 3.983 3.983 3.948 0.035 RESID 28 (L): C 178.412 178.412 179.197 -0.785 RESID 28 (L): CA 57.916 57.916 57.762 0.154 RESID 28 (L): CB 40.862 40.862 41.125 -0.263 RESID 28 (L): H 8.748 8.748 8.060 0.688 RESID 29 (R): N 117.043 117.043 119.849 -2.806 RESID 29 (R): HA 3.990 3.990 4.034 -0.044 RESID 29 (R): C 177.684 177.684 178.786 -1.102 RESID 29 (R): CA 58.370 58.370 60.002 -1.632 RESID 29 (R): CB 29.534 29.534 30.037 -0.503 RESID 29 (R): H 8.479 8.479 8.082 0.397 RESID 30 (T): N 115.547 115.547 116.210 -0.663 RESID 30 (T): HA 4.016 4.016 4.041 -0.025 RESID 30 (T): C 175.727 175.727 176.801 -1.074 RESID 30 (T): CA 65.740 65.740 66.586 -0.846 RESID 30 (T): CB 68.362 68.362 68.757 -0.395 RESID 30 (T): H 7.973 7.973 7.856 0.117 RESID 31 (V): N 120.909 120.909 120.821 0.088 RESID 31 (V): HA 3.805 3.805 3.684 0.121 RESID 31 (V): C 176.694 176.694 176.947 -0.253 RESID 31 (V): CA 64.874 64.874 66.136 -1.262 RESID 31 (V): CB 31.135 31.135 31.715 -0.580 RESID 31 (V): H 8.344 8.344 7.753 0.591 RESID 32 (K): N 120.269 120.269 119.545 0.724 RESID 32 (K): HA 4.182 4.182 4.044 0.138 RESID 32 (K): C 177.183 177.183 178.941 -1.758 RESID 32 (K): CA 57.422 57.422 58.892 -1.470 RESID 32 (K): CB 31.853 31.853 32.211 -0.358 RESID 32 (K): H 8.082 8.082 7.980 0.102 RESID 33 (R): N 119.458 119.458 118.922 0.536 RESID 33 (R): HA 4.218 4.218 4.158 0.060 RESID 33 (R): C 176.879 176.879 178.176 -1.297 RESID 33 (R): CA 56.788 56.788 58.468 -1.680 RESID 33 (R): CB 29.932 29.932 29.909 0.023 RESID 33 (R): H 7.885 7.885 7.788 0.097 RESID 34 (A): N 123.244 123.244 121.814 1.430 RESID 34 (A): HA 4.279 4.279 4.120 0.159 RESID 34 (A): C 177.162 177.162 179.385 -2.223 RESID 34 (A): CA 52.702 52.702 54.723 -2.021 RESID 34 (A): CB 18.259 18.259 18.188 0.071 RESID 34 (A): H 8.106 8.106 7.755 0.351 RESID 35 (N): N 116.546 116.546 117.491 -0.945 RESID 35 (N): HA 4.725 4.725 4.617 0.108 RESID 35 (N): C 174.912 174.912 177.227 -2.315 RESID 35 (N): CA 52.843 52.843 54.620 -1.778 RESID 35 (N): CB 38.810 38.810 38.648 0.162 RESID 35 (N): H 8.057 8.057 8.076 -0.019 RESID 36 (G): N 108.684 108.684 108.160 0.524 RESID 36 (G): C 173.118 173.118 175.060 -1.942 RESID 36 (G): CA 45.077 45.077 44.774 0.303 RESID 36 (G): H 8.075 8.075 7.437 0.638 N HA C CA CB H RESID 3 (T): -1.553 0.109 -1.998 -2.405 0.006 -0.094 RESID 4 (N): 0.587 0.128 -2.041 -1.948 -0.215 -0.591 RESID 5 (L): 0.388 0.047 -1.282 -0.539 -0.364 0.823 RESID 6 (E): -2.880 -0.128 -2.428 0.243 -1.217 0.260 RESID 7 (I): -3.032 0.024 -1.490 -1.161 -0.885 -0.241 RESID 8 (I): -0.742 0.108 -0.910 -0.913 -0.756 0.256 RESID 9 (I): -1.085 0.156 -0.015 -1.102 -0.601 -0.130 RESID 10 (L): 1.737 0.055 -2.469 0.110 0.761 0.422 RESID 11 (V): -0.895 -0.076 -1.130 -0.700 -0.112 0.571 RESID 12 (G): 0.317 ----- 2.193 -0.670 ----- 0.697 RESID 13 (T): -2.433 -0.195 -1.413 0.800 -0.397 0.003 RESID 14 (A): -0.249 -0.367 -1.332 -0.145 -1.045 -0.557 RESID 15 (V): -2.823 -0.179 ----- 0.947 -0.278 0.364 RESID 16 (I): -0.798 0.066 -1.109 0.969 0.538 0.179 RESID 17 (A): -1.366 -0.252 -1.795 -0.277 -0.620 0.379 RESID 18 (M): -1.369 -0.027 -1.294 0.284 0.239 0.543 RESID 19 (F): -2.235 0.059 -1.498 -1.287 -0.332 0.436 RESID 20 (F): 0.394 -0.192 ----- -0.121 -0.018 0.494 RESID 21 (W): -1.435 0.011 ----- ----- ----- 0.302 RESID 22 (L): -0.822 -0.054 -1.335 -0.620 -0.186 0.335 RESID 23 (L): -2.180 -0.265 -0.924 -0.769 -0.866 -0.474 RESID 24 (L): -0.762 -0.232 -0.569 -0.222 -0.998 -0.110 RESID 25 (V): -1.337 0.020 -0.984 0.132 -0.198 0.672 RESID 26 (I): -0.062 0.022 1.018 -0.597 -0.730 0.640 RESID 27 (I): 3.343 -0.056 -0.799 -0.091 -0.835 1.108 RESID 28 (L): 1.407 0.035 -0.785 0.154 -0.263 0.688 RESID 29 (R): -2.806 -0.044 -1.102 -1.632 -0.503 0.397 RESID 30 (T): -0.663 -0.025 -1.074 -0.846 -0.395 0.117 RESID 31 (V): 0.088 0.121 -0.253 -1.262 -0.580 0.591 RESID 32 (K): 0.724 0.138 -1.758 -1.470 -0.358 0.102 RESID 33 (R): 0.536 0.060 -1.297 -1.680 0.023 0.097 RESID 34 (A): 1.430 0.159 -2.223 -2.021 0.071 0.351 RESID 35 (N): -0.945 0.108 -2.315 -1.778 0.162 -0.019 RESID 36 (G): 0.524 ----- -1.942 0.303 ----- 0.638 DATA CS_STAT_INFO N RMS: 1.591 ppm Count: 35 Average Difference: 0.545 +/- 1.517 ppm DATA CS_STAT_INFO HA RMS: 0.132 ppm Count: 37 Average Difference: 0.020 +/- 0.132 ppm DATA CS_STAT_INFO C RMS: 1.508 ppm Count: 32 Average Difference: 1.182 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 34 Average Difference: 0.597 +/- 0.874 ppm DATA CS_STAT_INFO CB RMS: 0.606 ppm Count: 32 Average Difference: 0.382 +/- 0.478 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 35 Average Difference: -0.273 +/- 0.389 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.643 121.643 119.591 2.052 RESID 2 (K): HA 4.580 4.580 4.419 0.161 RESID 2 (K): C 176.249 176.249 177.748 -1.499 RESID 2 (K): CA 57.181 57.181 57.563 -0.382 RESID 2 (K): CB 32.121 32.121 33.256 -1.135 RESID 2 (K): H 8.371 8.371 8.655 -0.284 RESID 3 (T): N 113.909 113.909 115.844 -1.935 RESID 3 (T): HA 4.165 4.165 3.909 0.256 RESID 3 (T): C 174.259 174.259 176.464 -2.205 RESID 3 (T): CA 63.240 63.240 66.637 -3.397 RESID 3 (T): CB 68.478 68.478 68.386 0.092 RESID 3 (T): H 8.062 8.062 8.406 -0.344 RESID 4 (N): N 120.010 120.010 119.285 0.725 RESID 4 (N): HA 4.613 4.613 4.491 0.122 RESID 4 (N): C 175.727 175.727 177.838 -2.111 RESID 4 (N): CA 54.172 54.172 55.839 -1.667 RESID 4 (N): CB 37.630 37.630 37.792 -0.162 RESID 4 (N): H 8.094 8.094 8.709 -0.615 RESID 5 (L): N 121.143 121.143 121.126 0.017 RESID 5 (L): HA 4.066 4.066 4.035 0.031 RESID 5 (L): C 177.205 177.205 178.517 -1.312 RESID 5 (L): CA 57.390 57.390 57.900 -0.510 RESID 5 (L): CB 41.393 41.393 41.805 -0.412 RESID 5 (L): H 8.143 8.143 7.328 0.815 RESID 6 (E): N 116.843 116.843 119.773 -2.930 RESID 6 (E): HA 3.816 3.816 3.948 -0.132 RESID 6 (E): C 177.020 177.020 179.453 -2.433 RESID 6 (E): CA 59.733 59.733 59.480 0.253 RESID 6 (E): CB 27.879 27.879 29.090 -1.211 RESID 6 (E): H 8.425 8.425 8.188 0.237 RESID 7 (I): N 117.010 117.010 120.077 -3.067 RESID 7 (I): HA 3.756 3.756 3.737 0.019 RESID 7 (I): C 176.466 176.466 177.943 -1.477 RESID 7 (I): CA 64.113 64.113 65.257 -1.144 RESID 7 (I): CB 36.990 36.990 37.881 -0.891 RESID 7 (I): H 7.718 7.718 7.963 -0.245 RESID 8 (I): N 119.491 119.491 120.313 -0.822 RESID 8 (I): HA 3.629 3.629 3.556 0.073 RESID 8 (I): C 177.097 177.097 178.159 -1.062 RESID 8 (I): CA 64.963 64.963 65.765 -0.802 RESID 8 (I): CB 37.007 37.007 37.680 -0.673 RESID 8 (I): H 7.796 7.796 7.567 0.229 RESID 9 (I): N 118.434 118.434 119.558 -1.124 RESID 9 (I): HA 3.717 3.717 3.678 0.039 RESID 9 (I): C 178.010 178.010 178.249 -0.239 RESID 9 (I): CA 64.576 64.576 64.454 0.122 RESID 9 (I): CB 36.919 36.919 36.477 0.442 RESID 9 (I): H 8.242 8.242 8.436 -0.194 RESID 10 (L): N 122.496 122.496 121.186 1.310 RESID 10 (L): HA 4.082 4.082 4.004 0.078 RESID 10 (L): C 177.455 177.455 180.000 -2.545 RESID 10 (L): CA 58.429 58.429 58.401 0.028 RESID 10 (L): CB 41.515 41.515 40.804 0.711 RESID 10 (L): H 8.199 8.199 7.856 0.343 RESID 11 (V): N 117.697 117.697 118.215 -0.518 RESID 11 (V): HA 3.558 3.558 3.638 -0.080 RESID 11 (V): C 177.140 177.140 178.355 -1.215 RESID 11 (V): CA 66.286 66.286 66.947 -0.661 RESID 11 (V): CB 30.916 30.916 30.796 0.120 RESID 11 (V): H 8.620 8.620 8.105 0.515 RESID 12 (G): N 106.308 106.308 106.307 0.001 RESID 12 (G): C 178.053 178.053 176.160 1.893 RESID 12 (G): CA 46.975 46.975 47.544 -0.569 RESID 12 (G): H 8.822 8.822 8.226 0.596 RESID 13 (T): N 114.187 114.187 116.626 -2.439 RESID 13 (T): HA 3.838 3.838 4.025 -0.187 RESID 13 (T): C 175.194 175.194 176.506 -1.312 RESID 13 (T): CA 66.851 66.851 66.201 0.650 RESID 13 (T): CB 68.420 68.420 68.710 -0.290 RESID 13 (T): H 8.290 8.290 8.307 -0.017 RESID 14 (A): N 124.415 124.415 124.926 -0.511 RESID 14 (A): HA 3.726 3.726 4.095 -0.369 RESID 14 (A): C 178.216 178.216 179.618 -1.402 RESID 14 (A): CA 54.963 54.963 55.148 -0.185 RESID 14 (A): CB 17.180 17.180 18.149 -0.969 RESID 14 (A): H 7.831 7.831 8.398 -0.567 RESID 15 (V): N 116.690 116.690 119.201 -2.511 RESID 15 (V): HA 3.525 3.525 3.575 -0.050 RESID 15 (V): CA 66.460 66.460 66.634 -0.174 RESID 15 (V): CB 30.720 30.720 31.751 -1.031 RESID 15 (V): H 8.128 8.128 7.658 0.470 RESID 16 (I): N 118.922 118.922 119.401 -0.479 RESID 16 (I): HA 3.646 3.646 3.569 0.077 RESID 16 (I): C 176.857 176.857 177.929 -1.072 RESID 16 (I): CA 64.779 64.779 63.511 1.268 RESID 16 (I): CB 36.712 36.712 36.281 0.431 RESID 16 (I): H 7.948 7.948 7.745 0.203 RESID 17 (A): N 121.524 121.524 122.486 -0.962 RESID 17 (A): HA 3.938 3.938 4.189 -0.251 RESID 17 (A): C 178.412 178.412 179.710 -1.298 RESID 17 (A): CA 55.117 55.117 55.282 -0.165 RESID 17 (A): CB 17.678 17.678 18.173 -0.495 RESID 17 (A): H 8.407 8.407 7.975 0.432 RESID 18 (M): N 116.280 116.280 118.585 -2.305 RESID 18 (M): HA 4.197 4.197 4.170 0.027 RESID 18 (M): C 177.347 177.347 178.107 -0.760 RESID 18 (M): CA 58.791 58.791 58.903 -0.112 RESID 18 (M): CB 32.163 32.163 32.677 -0.514 RESID 18 (M): H 8.322 8.322 7.739 0.583 RESID 19 (F): N 118.720 118.720 120.374 -1.654 RESID 19 (F): HA 4.201 4.201 4.105 0.096 RESID 19 (F): C 176.162 176.162 177.355 -1.193 RESID 19 (F): CA 60.912 60.912 62.103 -1.191 RESID 19 (F): CB 38.239 38.239 38.774 -0.535 RESID 19 (F): H 8.402 8.402 7.939 0.463 RESID 20 (F): N 118.374 118.374 118.016 0.358 RESID 20 (F): HA 4.019 4.019 4.227 -0.208 RESID 20 (F): CA 61.436 61.436 61.634 -0.198 RESID 20 (F): CB 38.341 38.341 38.376 -0.035 RESID 20 (F): H 8.542 8.542 8.043 0.499 RESID 21 (W): N 119.404 119.404 120.777 -1.373 RESID 21 (W): HA 4.301 4.301 4.273 0.028 RESID 21 (W): H 8.530 8.530 8.238 0.292 RESID 22 (L): N 118.425 118.425 118.842 -0.417 RESID 22 (L): HA 3.810 3.810 3.760 0.050 RESID 22 (L): C 177.770 177.770 179.017 -1.247 RESID 22 (L): CA 57.546 57.546 57.847 -0.301 RESID 22 (L): CB 41.091 41.091 41.841 -0.750 RESID 22 (L): H 8.275 8.275 7.900 0.375 RESID 23 (L): N 118.342 118.342 120.382 -2.040 RESID 23 (L): HA 3.803 3.803 4.051 -0.248 RESID 23 (L): C 177.738 177.738 178.568 -0.830 RESID 23 (L): CA 57.717 57.717 58.358 -0.642 RESID 23 (L): CB 40.810 40.810 41.759 -0.949 RESID 23 (L): H 8.158 8.158 8.597 -0.439 RESID 24 (L): N 118.660 118.660 119.477 -0.817 RESID 24 (L): HA 3.785 3.785 4.021 -0.236 RESID 24 (L): C 178.031 178.031 178.600 -0.569 RESID 24 (L): CA 57.851 57.851 58.104 -0.253 RESID 24 (L): CB 40.703 40.703 41.707 -1.004 RESID 24 (L): H 8.060 8.060 8.190 -0.130 RESID 25 (V): N 118.249 118.249 119.586 -1.337 RESID 25 (V): HA 3.454 3.454 3.434 0.020 RESID 25 (V): C 177.314 177.314 178.316 -1.002 RESID 25 (V): CA 66.805 66.805 66.667 0.138 RESID 25 (V): CB 30.758 30.758 30.967 -0.209 RESID 25 (V): H 8.145 8.145 7.470 0.675 RESID 26 (I): N 119.609 119.609 119.617 -0.008 RESID 26 (I): HA 3.589 3.589 3.566 0.023 RESID 26 (I): C 179.140 179.140 178.126 1.014 RESID 26 (I): CA 65.005 65.005 65.593 -0.588 RESID 26 (I): CB 36.875 36.875 37.606 -0.731 RESID 26 (I): H 8.305 8.305 7.664 0.641 RESID 27 (I): N 123.241 123.241 119.935 3.306 RESID 27 (I): HA 3.568 3.568 3.627 -0.059 RESID 27 (I): C 177.292 177.292 178.063 -0.771 RESID 27 (I): CA 65.551 65.551 65.623 -0.072 RESID 27 (I): CB 36.941 36.941 37.790 -0.849 RESID 27 (I): H 8.780 8.780 7.648 1.132 RESID 28 (L): N 120.378 120.378 118.938 1.440 RESID 28 (L): HA 3.983 3.983 3.944 0.039 RESID 28 (L): C 178.412 178.412 179.189 -0.777 RESID 28 (L): CA 57.916 57.916 57.785 0.131 RESID 28 (L): CB 40.862 40.862 41.108 -0.246 RESID 28 (L): H 8.748 8.748 8.092 0.656 RESID 29 (R): N 117.043 117.043 119.649 -2.606 RESID 29 (R): HA 3.990 3.990 4.067 -0.077 RESID 29 (R): C 177.684 177.684 178.864 -1.180 RESID 29 (R): CA 58.370 58.370 59.737 -1.367 RESID 29 (R): CB 29.534 29.534 30.041 -0.507 RESID 29 (R): H 8.479 8.479 7.927 0.552 RESID 30 (T): N 115.547 115.547 115.610 -0.063 RESID 30 (T): HA 4.016 4.016 4.089 -0.073 RESID 30 (T): C 175.727 175.727 176.837 -1.110 RESID 30 (T): CA 65.740 65.740 66.526 -0.786 RESID 30 (T): CB 68.362 68.362 68.625 -0.263 RESID 30 (T): H 7.973 7.973 7.839 0.134 RESID 31 (V): N 120.909 120.909 120.532 0.377 RESID 31 (V): HA 3.805 3.805 3.773 0.032 RESID 31 (V): C 176.694 176.694 177.498 -0.804 RESID 31 (V): CA 64.874 64.874 66.288 -1.415 RESID 31 (V): CB 31.135 31.135 31.140 -0.005 RESID 31 (V): H 8.344 8.344 7.829 0.515 RESID 32 (K): N 120.269 120.269 119.772 0.497 RESID 32 (K): HA 4.182 4.182 4.044 0.138 RESID 32 (K): C 177.183 177.183 179.066 -1.883 RESID 32 (K): CA 57.422 57.422 59.045 -1.623 RESID 32 (K): CB 31.853 31.853 32.263 -0.410 RESID 32 (K): H 8.082 8.082 7.865 0.217 RESID 33 (R): N 119.458 119.458 118.452 1.006 RESID 33 (R): HA 4.218 4.218 4.153 0.065 RESID 33 (R): C 176.879 176.879 178.540 -1.661 RESID 33 (R): CA 56.788 56.788 58.461 -1.673 RESID 33 (R): CB 29.932 29.932 29.933 -0.001 RESID 33 (R): H 7.885 7.885 7.749 0.136 RESID 34 (A): N 123.244 123.244 121.815 1.429 RESID 34 (A): HA 4.279 4.279 4.185 0.094 RESID 34 (A): C 177.162 177.162 179.450 -2.288 RESID 34 (A): CA 52.702 52.702 54.536 -1.834 RESID 34 (A): CB 18.259 18.259 18.274 -0.015 RESID 34 (A): H 8.106 8.106 7.652 0.454 RESID 35 (N): N 116.546 116.546 117.877 -1.331 RESID 35 (N): HA 4.725 4.725 4.501 0.224 RESID 35 (N): C 174.912 174.912 175.647 -0.735 RESID 35 (N): CA 52.843 52.843 54.783 -1.940 RESID 35 (N): CB 38.810 38.810 39.072 -0.262 RESID 35 (N): H 8.057 8.057 7.736 0.321 RESID 36 (G): N 108.684 108.684 105.488 3.196 RESID 36 (G): C 173.118 173.118 173.503 -0.385 RESID 36 (G): CA 45.077 45.077 44.595 0.482 RESID 36 (G): H 8.075 8.075 7.529 0.546 N HA C CA CB H RESID 3 (T): -1.935 0.256 -2.205 -3.397 0.092 -0.344 RESID 4 (N): 0.725 0.122 -2.111 -1.667 -0.162 -0.615 RESID 5 (L): 0.017 0.031 -1.312 -0.510 -0.412 0.815 RESID 6 (E): -2.930 -0.132 -2.433 0.253 -1.211 0.237 RESID 7 (I): -3.067 0.019 -1.477 -1.144 -0.891 -0.245 RESID 8 (I): -0.822 0.073 -1.062 -0.802 -0.673 0.229 RESID 9 (I): -1.124 0.039 -0.239 0.122 0.442 -0.194 RESID 10 (L): 1.310 0.078 -2.545 0.028 0.711 0.343 RESID 11 (V): -0.518 -0.080 -1.215 -0.661 0.120 0.515 RESID 12 (G): 0.001 ----- 1.893 -0.569 ----- 0.596 RESID 13 (T): -2.439 -0.187 -1.312 0.650 -0.290 -0.017 RESID 14 (A): -0.511 -0.369 -1.402 -0.185 -0.969 -0.567 RESID 15 (V): -2.511 -0.050 ----- -0.174 -1.031 0.470 RESID 16 (I): -0.479 0.077 -1.072 1.268 0.431 0.203 RESID 17 (A): -0.962 -0.251 -1.298 -0.165 -0.495 0.432 RESID 18 (M): -2.305 0.027 -0.760 -0.112 -0.514 0.583 RESID 19 (F): -1.654 0.096 -1.193 -1.191 -0.535 0.463 RESID 20 (F): 0.358 -0.208 ----- -0.198 -0.035 0.499 RESID 21 (W): -1.373 0.028 ----- ----- ----- 0.292 RESID 22 (L): -0.417 0.050 -1.247 -0.301 -0.750 0.375 RESID 23 (L): -2.040 -0.248 -0.830 -0.642 -0.949 -0.439 RESID 24 (L): -0.817 -0.236 -0.569 -0.253 -1.004 -0.130 RESID 25 (V): -1.337 0.020 -1.002 0.138 -0.209 0.675 RESID 26 (I): -0.008 0.023 1.014 -0.588 -0.731 0.641 RESID 27 (I): 3.306 -0.059 -0.771 -0.072 -0.849 1.132 RESID 28 (L): 1.440 0.039 -0.777 0.131 -0.246 0.656 RESID 29 (R): -2.606 -0.077 -1.180 -1.367 -0.507 0.552 RESID 30 (T): -0.063 -0.073 -1.110 -0.786 -0.263 0.134 RESID 31 (V): 0.377 0.032 -0.804 -1.415 -0.005 0.515 RESID 32 (K): 0.497 0.138 -1.883 -1.623 -0.410 0.217 RESID 33 (R): 1.006 0.065 -1.661 -1.673 -0.001 0.136 RESID 34 (A): 1.429 0.094 -2.288 -1.834 -0.015 0.454 RESID 35 (N): -1.331 0.224 -0.735 -1.940 -0.262 0.321 RESID 36 (G): 3.196 ----- -0.385 0.482 ----- 0.546 DATA CS_STAT_INFO N RMS: 1.657 ppm Count: 35 Average Difference: 0.444 +/- 1.620 ppm DATA CS_STAT_INFO HA RMS: 0.138 ppm Count: 37 Average Difference: 0.004 +/- 0.140 ppm DATA CS_STAT_INFO C RMS: 1.413 ppm Count: 32 Average Difference: 1.108 +/- 0.891 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 34 Average Difference: 0.605 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 0.622 ppm Count: 32 Average Difference: 0.399 +/- 0.485 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 35 Average Difference: -0.263 +/- 0.406 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.643 121.643 122.187 -0.544 RESID 2 (K): HA 4.580 4.580 4.061 0.519 RESID 2 (K): C 176.249 176.249 178.191 -1.942 RESID 2 (K): CA 57.181 57.181 59.374 -2.193 RESID 2 (K): CB 32.121 32.121 32.227 -0.106 RESID 2 (K): H 8.371 8.371 8.778 -0.407 RESID 3 (T): N 113.909 113.909 113.216 0.693 RESID 3 (T): HA 4.165 4.165 4.046 0.119 RESID 3 (T): C 174.259 174.259 176.576 -2.317 RESID 3 (T): CA 63.240 63.240 65.984 -2.744 RESID 3 (T): CB 68.478 68.478 68.037 0.441 RESID 3 (T): H 8.062 8.062 8.194 -0.132 RESID 4 (N): N 120.010 120.010 119.787 0.223 RESID 4 (N): HA 4.613 4.613 4.486 0.127 RESID 4 (N): C 175.727 175.727 177.926 -2.199 RESID 4 (N): CA 54.172 54.172 56.190 -2.018 RESID 4 (N): CB 37.630 37.630 37.719 -0.089 RESID 4 (N): H 8.094 8.094 8.717 -0.623 RESID 5 (L): N 121.143 121.143 120.785 0.358 RESID 5 (L): HA 4.066 4.066 4.017 0.049 RESID 5 (L): C 177.205 177.205 178.480 -1.275 RESID 5 (L): CA 57.390 57.390 57.962 -0.572 RESID 5 (L): CB 41.393 41.393 41.744 -0.351 RESID 5 (L): H 8.143 8.143 7.315 0.828 RESID 6 (E): N 116.843 116.843 119.719 -2.876 RESID 6 (E): HA 3.816 3.816 3.944 -0.128 RESID 6 (E): C 177.020 177.020 179.453 -2.433 RESID 6 (E): CA 59.733 59.733 59.496 0.237 RESID 6 (E): CB 27.879 27.879 29.098 -1.219 RESID 6 (E): H 8.425 8.425 8.152 0.273 RESID 7 (I): N 117.010 117.010 120.060 -3.050 RESID 7 (I): HA 3.756 3.756 3.734 0.022 RESID 7 (I): C 176.466 176.466 177.946 -1.480 RESID 7 (I): CA 64.113 64.113 65.284 -1.171 RESID 7 (I): CB 36.990 36.990 37.882 -0.891 RESID 7 (I): H 7.718 7.718 7.965 -0.247 RESID 8 (I): N 119.491 119.491 120.235 -0.744 RESID 8 (I): HA 3.629 3.629 3.523 0.106 RESID 8 (I): C 177.097 177.097 178.019 -0.922 RESID 8 (I): CA 64.963 64.963 65.873 -0.910 RESID 8 (I): CB 37.007 37.007 37.760 -0.753 RESID 8 (I): H 7.796 7.796 7.543 0.253 RESID 9 (I): N 118.434 118.434 119.539 -1.105 RESID 9 (I): HA 3.717 3.717 3.566 0.151 RESID 9 (I): C 178.010 178.010 178.019 -0.009 RESID 9 (I): CA 64.576 64.576 65.674 -1.099 RESID 9 (I): CB 36.919 36.919 37.532 -0.613 RESID 9 (I): H 8.242 8.242 8.384 -0.142 RESID 10 (L): N 122.496 122.496 120.928 1.568 RESID 10 (L): HA 4.082 4.082 4.016 0.066 RESID 10 (L): C 177.455 177.455 179.855 -2.400 RESID 10 (L): CA 58.429 58.429 58.282 0.147 RESID 10 (L): CB 41.515 41.515 40.754 0.761 RESID 10 (L): H 8.199 8.199 7.799 0.400 RESID 11 (V): N 117.697 117.697 118.228 -0.531 RESID 11 (V): HA 3.558 3.558 3.639 -0.081 RESID 11 (V): C 177.140 177.140 178.367 -1.227 RESID 11 (V): CA 66.286 66.286 66.937 -0.651 RESID 11 (V): CB 30.916 30.916 30.795 0.121 RESID 11 (V): H 8.620 8.620 8.097 0.523 RESID 12 (G): N 106.308 106.308 106.301 0.007 RESID 12 (G): C 178.053 178.053 176.169 1.884 RESID 12 (G): CA 46.975 46.975 47.544 -0.569 RESID 12 (G): H 8.822 8.822 8.224 0.598 RESID 13 (T): N 114.187 114.187 116.635 -2.448 RESID 13 (T): HA 3.838 3.838 4.029 -0.191 RESID 13 (T): C 175.194 175.194 176.498 -1.304 RESID 13 (T): CA 66.851 66.851 66.211 0.640 RESID 13 (T): CB 68.420 68.420 68.709 -0.289 RESID 13 (T): H 8.290 8.290 8.306 -0.016 RESID 14 (A): N 124.415 124.415 124.891 -0.476 RESID 14 (A): HA 3.726 3.726 4.097 -0.371 RESID 14 (A): C 178.216 178.216 179.631 -1.415 RESID 14 (A): CA 54.963 54.963 55.148 -0.185 RESID 14 (A): CB 17.180 17.180 18.150 -0.970 RESID 14 (A): H 7.831 7.831 8.407 -0.576 RESID 15 (V): N 116.690 116.690 119.429 -2.739 RESID 15 (V): HA 3.525 3.525 3.587 -0.062 RESID 15 (V): CA 66.460 66.460 66.516 -0.056 RESID 15 (V): CB 30.720 30.720 31.675 -0.955 RESID 15 (V): H 8.128 8.128 7.702 0.426 RESID 16 (I): N 118.922 118.922 119.523 -0.601 RESID 16 (I): HA 3.646 3.646 3.607 0.039 RESID 16 (I): C 176.857 176.857 177.933 -1.076 RESID 16 (I): CA 64.779 64.779 63.535 1.244 RESID 16 (I): CB 36.712 36.712 36.318 0.394 RESID 16 (I): H 7.948 7.948 7.759 0.189 RESID 17 (A): N 121.524 121.524 122.967 -1.443 RESID 17 (A): HA 3.938 3.938 4.201 -0.263 RESID 17 (A): C 178.412 178.412 180.166 -1.754 RESID 17 (A): CA 55.117 55.117 55.434 -0.317 RESID 17 (A): CB 17.678 17.678 18.329 -0.651 RESID 17 (A): H 8.407 8.407 8.048 0.359 RESID 18 (M): N 116.280 116.280 117.611 -1.331 RESID 18 (M): HA 4.197 4.197 4.242 -0.045 RESID 18 (M): C 177.347 177.347 178.670 -1.323 RESID 18 (M): CA 58.791 58.791 57.791 1.000 RESID 18 (M): CB 32.163 32.163 31.608 0.555 RESID 18 (M): H 8.322 8.322 7.758 0.564 RESID 19 (F): N 118.720 118.720 120.939 -2.219 RESID 19 (F): HA 4.201 4.201 4.133 0.068 RESID 19 (F): C 176.162 176.162 177.645 -1.483 RESID 19 (F): CA 60.912 60.912 62.302 -1.390 RESID 19 (F): CB 38.239 38.239 38.579 -0.340 RESID 19 (F): H 8.402 8.402 7.973 0.429 RESID 20 (F): N 118.374 118.374 118.059 0.315 RESID 20 (F): HA 4.019 4.019 4.208 -0.189 RESID 20 (F): CA 61.436 61.436 61.607 -0.171 RESID 20 (F): CB 38.341 38.341 38.373 -0.032 RESID 20 (F): H 8.542 8.542 8.040 0.502 RESID 21 (W): N 119.404 119.404 120.767 -1.363 RESID 21 (W): HA 4.301 4.301 4.277 0.024 RESID 21 (W): H 8.530 8.530 8.241 0.289 RESID 22 (L): N 118.425 118.425 119.252 -0.827 RESID 22 (L): HA 3.810 3.810 3.827 -0.017 RESID 22 (L): C 177.770 177.770 178.993 -1.223 RESID 22 (L): CA 57.546 57.546 58.531 -0.985 RESID 22 (L): CB 41.091 41.091 41.670 -0.579 RESID 22 (L): H 8.275 8.275 7.927 0.348 RESID 23 (L): N 118.342 118.342 120.364 -2.022 RESID 23 (L): HA 3.803 3.803 4.059 -0.256 RESID 23 (L): C 177.738 177.738 178.607 -0.869 RESID 23 (L): CA 57.717 57.717 58.435 -0.718 RESID 23 (L): CB 40.810 40.810 41.709 -0.899 RESID 23 (L): H 8.158 8.158 8.636 -0.478 RESID 24 (L): N 118.660 118.660 119.301 -0.641 RESID 24 (L): HA 3.785 3.785 3.982 -0.197 RESID 24 (L): C 178.031 178.031 178.512 -0.481 RESID 24 (L): CA 57.851 57.851 58.198 -0.347 RESID 24 (L): CB 40.703 40.703 41.675 -0.972 RESID 24 (L): H 8.060 8.060 8.173 -0.113 RESID 25 (V): N 118.249 118.249 119.736 -1.487 RESID 25 (V): HA 3.454 3.454 3.418 0.036 RESID 25 (V): C 177.314 177.314 178.021 -0.707 RESID 25 (V): CA 66.805 66.805 67.187 -0.382 RESID 25 (V): CB 30.758 30.758 31.369 -0.611 RESID 25 (V): H 8.145 8.145 7.459 0.686 RESID 26 (I): N 119.609 119.609 119.517 0.092 RESID 26 (I): HA 3.589 3.589 3.547 0.042 RESID 26 (I): C 179.140 179.140 177.995 1.145 RESID 26 (I): CA 65.005 65.005 65.484 -0.479 RESID 26 (I): CB 36.875 36.875 37.600 -0.725 RESID 26 (I): H 8.305 8.305 7.658 0.647 RESID 27 (I): N 123.241 123.241 119.975 3.266 RESID 27 (I): HA 3.568 3.568 3.627 -0.059 RESID 27 (I): C 177.292 177.292 178.048 -0.756 RESID 27 (I): CA 65.551 65.551 65.634 -0.083 RESID 27 (I): CB 36.941 36.941 37.792 -0.851 RESID 27 (I): H 8.780 8.780 7.648 1.132 RESID 28 (L): N 120.378 120.378 118.981 1.397 RESID 28 (L): HA 3.983 3.983 3.938 0.045 RESID 28 (L): C 178.412 178.412 179.175 -0.763 RESID 28 (L): CA 57.916 57.916 57.815 0.102 RESID 28 (L): CB 40.862 40.862 41.112 -0.250 RESID 28 (L): H 8.748 8.748 8.104 0.644 RESID 29 (R): N 117.043 117.043 119.684 -2.641 RESID 29 (R): HA 3.990 3.990 4.055 -0.065 RESID 29 (R): C 177.684 177.684 178.816 -1.132 RESID 29 (R): CA 58.370 58.370 59.856 -1.486 RESID 29 (R): CB 29.534 29.534 30.050 -0.516 RESID 29 (R): H 8.479 8.479 7.925 0.554 RESID 30 (T): N 115.547 115.547 115.589 -0.042 RESID 30 (T): HA 4.016 4.016 4.081 -0.065 RESID 30 (T): C 175.727 175.727 176.630 -0.903 RESID 30 (T): CA 65.740 65.740 66.796 -1.056 RESID 30 (T): CB 68.362 68.362 68.563 -0.201 RESID 30 (T): H 7.973 7.973 7.864 0.109 RESID 31 (V): N 120.909 120.909 120.792 0.117 RESID 31 (V): HA 3.805 3.805 3.674 0.131 RESID 31 (V): C 176.694 176.694 177.429 -0.735 RESID 31 (V): CA 64.874 64.874 66.334 -1.460 RESID 31 (V): CB 31.135 31.135 31.582 -0.447 RESID 31 (V): H 8.344 8.344 7.768 0.577 RESID 32 (K): N 120.269 120.269 119.378 0.891 RESID 32 (K): HA 4.182 4.182 4.069 0.113 RESID 32 (K): C 177.183 177.183 179.125 -1.942 RESID 32 (K): CA 57.422 57.422 59.161 -1.739 RESID 32 (K): CB 31.853 31.853 32.178 -0.325 RESID 32 (K): H 8.082 8.082 7.698 0.384 RESID 33 (R): N 119.458 119.458 118.943 0.515 RESID 33 (R): HA 4.218 4.218 4.136 0.082 RESID 33 (R): C 176.879 176.879 178.183 -1.304 RESID 33 (R): CA 56.788 56.788 58.351 -1.563 RESID 33 (R): CB 29.932 29.932 29.966 -0.034 RESID 33 (R): H 7.885 7.885 7.748 0.137 RESID 34 (A): N 123.244 123.244 121.544 1.700 RESID 34 (A): HA 4.279 4.279 4.160 0.119 RESID 34 (A): C 177.162 177.162 179.151 -1.989 RESID 34 (A): CA 52.702 52.702 54.594 -1.892 RESID 34 (A): CB 18.259 18.259 18.267 -0.007 RESID 34 (A): H 8.106 8.106 7.620 0.486 RESID 35 (N): N 116.546 116.546 116.997 -0.451 RESID 35 (N): HA 4.725 4.725 4.473 0.252 RESID 35 (N): C 174.912 174.912 177.298 -2.386 RESID 35 (N): CA 52.843 52.843 55.564 -2.721 RESID 35 (N): CB 38.810 38.810 38.554 0.256 RESID 35 (N): H 8.057 8.057 7.718 0.339 RESID 36 (G): N 108.684 108.684 107.204 1.480 RESID 36 (G): C 173.118 173.118 174.073 -0.955 RESID 36 (G): CA 45.077 45.077 45.007 0.070 RESID 36 (G): H 8.075 8.075 7.832 0.243 N HA C CA CB H RESID 3 (T): 0.693 0.119 -2.317 -2.744 0.441 -0.132 RESID 4 (N): 0.223 0.127 -2.199 -2.018 -0.089 -0.623 RESID 5 (L): 0.358 0.049 -1.275 -0.572 -0.351 0.828 RESID 6 (E): -2.876 -0.128 -2.433 0.237 -1.219 0.273 RESID 7 (I): -3.050 0.022 -1.480 -1.171 -0.891 -0.247 RESID 8 (I): -0.744 0.106 -0.922 -0.910 -0.753 0.253 RESID 9 (I): -1.105 0.151 -0.009 -1.099 -0.613 -0.142 RESID 10 (L): 1.568 0.066 -2.400 0.147 0.761 0.400 RESID 11 (V): -0.531 -0.081 -1.227 -0.651 0.121 0.523 RESID 12 (G): 0.007 ----- 1.884 -0.569 ----- 0.598 RESID 13 (T): -2.448 -0.191 -1.304 0.640 -0.289 -0.016 RESID 14 (A): -0.476 -0.371 -1.415 -0.185 -0.970 -0.576 RESID 15 (V): -2.739 -0.062 ----- -0.056 -0.955 0.426 RESID 16 (I): -0.601 0.039 -1.076 1.244 0.394 0.189 RESID 17 (A): -1.443 -0.263 -1.754 -0.317 -0.651 0.359 RESID 18 (M): -1.331 -0.045 -1.323 1.000 0.555 0.564 RESID 19 (F): -2.219 0.068 -1.483 -1.390 -0.340 0.429 RESID 20 (F): 0.315 -0.189 ----- -0.171 -0.032 0.502 RESID 21 (W): -1.363 0.024 ----- ----- ----- 0.289 RESID 22 (L): -0.827 -0.017 -1.223 -0.985 -0.579 0.348 RESID 23 (L): -2.022 -0.256 -0.869 -0.718 -0.899 -0.478 RESID 24 (L): -0.641 -0.197 -0.481 -0.347 -0.972 -0.113 RESID 25 (V): -1.487 0.036 -0.707 -0.382 -0.611 0.686 RESID 26 (I): 0.092 0.042 1.145 -0.479 -0.725 0.647 RESID 27 (I): 3.266 -0.059 -0.756 -0.083 -0.851 1.132 RESID 28 (L): 1.397 0.045 -0.763 0.102 -0.250 0.644 RESID 29 (R): -2.641 -0.065 -1.132 -1.486 -0.516 0.554 RESID 30 (T): -0.042 -0.065 -0.903 -1.056 -0.201 0.109 RESID 31 (V): 0.117 0.131 -0.735 -1.460 -0.447 0.577 RESID 32 (K): 0.891 0.113 -1.942 -1.739 -0.325 0.384 RESID 33 (R): 0.515 0.082 -1.304 -1.563 -0.034 0.137 RESID 34 (A): 1.700 0.119 -1.989 -1.892 -0.007 0.486 RESID 35 (N): -0.451 0.252 -2.386 -2.721 0.256 0.339 RESID 36 (G): 1.480 ----- -0.955 0.070 ----- 0.243 DATA CS_STAT_INFO N RMS: 1.523 ppm Count: 35 Average Difference: 0.485 +/- 1.465 ppm DATA CS_STAT_INFO HA RMS: 0.157 ppm Count: 37 Average Difference: -0.001 +/- 0.159 ppm DATA CS_STAT_INFO C RMS: 1.494 ppm Count: 32 Average Difference: 1.177 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 34 Average Difference: 0.750 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 0.601 ppm Count: 32 Average Difference: 0.348 +/- 0.497 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 35 Average Difference: -0.262 +/- 0.404 ppm