For BMRB entry 25881: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID -1 (P): HA 4.293 4.293 4.680 -0.387 RESID -1 (P): CA 63.002 63.002 63.030 -0.028 RESID -1 (P): CB 32.218 32.218 31.512 0.705 RESID 1 (M): HA 3.967 3.967 4.438 -0.471 RESID 1 (M): CA 57.335 57.335 55.673 1.662 RESID 1 (M): CB 34.180 34.180 33.136 1.044 RESID 2 (V): C 175.654 175.654 175.685 -0.031 RESID 2 (V): CA 55.183 55.183 61.368 -6.185 RESID 2 (V): CB 33.173 33.173 31.455 1.718 RESID 3 (S): N 121.996 121.996 117.414 4.582 RESID 3 (S): HA 4.323 4.323 4.249 0.074 RESID 3 (S): C 176.021 176.021 175.282 0.739 RESID 3 (S): CA 62.208 62.208 58.925 3.283 RESID 3 (S): H 8.103 8.103 8.148 -0.045 RESID 4 (S): N 119.715 119.715 118.971 0.744 RESID 4 (S): HA 4.317 4.317 4.475 -0.158 RESID 4 (S): C 174.010 174.010 173.877 0.133 RESID 4 (S): CA 58.177 58.177 58.722 -0.545 RESID 4 (S): CB 63.763 63.763 61.670 2.093 RESID 4 (S): H 8.298 8.298 8.510 -0.212 RESID 5 (A): N 126.016 126.016 123.959 2.057 RESID 5 (A): HA 4.169 4.169 4.600 -0.431 RESID 5 (A): C 177.297 177.297 174.931 2.366 RESID 5 (A): CA 52.384 52.384 51.628 0.756 RESID 5 (A): CB 19.106 19.106 20.908 -1.802 RESID 5 (A): H 8.119 8.119 8.019 0.100 RESID 6 (V): N 119.174 119.174 119.347 -0.173 RESID 6 (V): HA 3.948 3.948 4.449 -0.500 RESID 6 (V): C 175.743 175.743 174.399 1.344 RESID 6 (V): CA 61.668 61.668 60.621 1.047 RESID 6 (V): CB 32.841 32.841 36.193 -3.352 RESID 6 (V): H 7.861 7.861 8.403 -0.542 RESID 7 (K): N 123.999 123.999 124.969 -0.970 RESID 7 (K): HA 4.167 4.167 4.672 -0.505 RESID 7 (K): C 175.665 175.665 175.421 0.244 RESID 7 (K): CA 55.290 55.290 53.984 1.306 RESID 7 (K): CB 33.541 33.541 33.450 0.091 RESID 7 (K): H 8.054 8.054 8.342 -0.288 RESID 8 (C): N 121.428 121.428 121.576 -0.148 RESID 8 (C): HA 3.643 3.643 4.495 -0.852 RESID 8 (C): C 177.383 177.383 176.798 0.585 RESID 8 (C): CA 59.766 59.766 59.571 0.195 RESID 8 (C): CB 30.909 30.909 26.486 4.423 RESID 8 (C): H 8.539 8.539 8.789 -0.250 RESID 9 (G): N 118.862 118.862 116.422 2.440 RESID 9 (G): C 172.770 172.770 175.149 -2.379 RESID 9 (G): CA 46.144 46.144 46.276 -0.132 RESID 9 (G): H 9.365 9.365 9.262 0.103 RESID 10 (I): N 122.885 122.885 118.928 3.957 RESID 10 (I): HA 3.982 3.982 4.276 -0.294 RESID 10 (I): C 175.980 175.980 175.211 0.769 RESID 10 (I): CA 63.056 63.056 63.029 0.027 RESID 10 (I): CB 37.944 37.944 39.099 -1.155 RESID 10 (I): H 8.972 8.972 7.389 1.583 RESID 11 (C): N 118.245 118.245 113.389 4.856 RESID 11 (C): HA 4.649 4.649 4.823 -0.174 RESID 11 (C): C 176.780 176.780 174.985 1.795 RESID 11 (C): CA 59.094 59.094 57.442 1.652 RESID 11 (C): CB 31.972 31.972 29.625 2.347 RESID 11 (C): H 8.466 8.466 7.576 0.890 RESID 12 (R): N 116.067 116.067 120.336 -4.269 RESID 12 (R): HA 4.216 4.216 4.102 0.114 RESID 12 (R): C 175.637 175.637 176.675 -1.038 RESID 12 (R): CA 57.960 57.960 56.777 1.183 RESID 12 (R): CB 27.104 27.104 27.031 0.073 RESID 12 (R): H 7.255 7.255 8.544 -1.289 RESID 13 (G): N 109.951 109.951 106.786 3.165 RESID 13 (G): C 173.169 173.169 173.787 -0.618 RESID 13 (G): CA 44.304 44.304 45.913 -1.609 RESID 13 (G): H 8.795 8.795 8.002 0.793 RESID 14 (V): N 113.644 113.644 115.262 -1.618 RESID 14 (V): HA 4.044 4.044 4.752 -0.708 RESID 14 (V): C 174.970 174.970 174.311 0.659 RESID 14 (V): CA 61.231 61.231 58.887 2.344 RESID 14 (V): CB 33.838 33.838 34.074 -0.236 RESID 14 (V): H 7.266 7.266 7.794 -0.528 RESID 15 (D): N 119.913 119.913 119.008 0.905 RESID 15 (D): HA 4.231 4.231 4.667 -0.436 RESID 15 (D): C 176.279 176.279 176.649 -0.370 RESID 15 (D): CA 55.023 55.023 54.531 0.492 RESID 15 (D): CB 39.947 39.947 40.903 -0.956 RESID 15 (D): H 8.223 8.223 8.363 -0.140 RESID 16 (G): N 109.534 109.534 107.101 2.433 RESID 16 (G): C 173.120 173.120 174.931 -1.811 RESID 16 (G): CA 46.096 46.096 44.181 1.915 RESID 16 (G): H 8.617 8.617 8.857 -0.240 RESID 17 (K): N 121.534 121.534 123.393 -1.859 RESID 17 (K): HA 3.645 3.645 4.122 -0.477 RESID 17 (K): C 175.029 175.029 177.227 -2.198 RESID 17 (K): CA 57.511 57.511 58.411 -0.900 RESID 17 (K): CB 33.144 33.144 32.735 0.409 RESID 17 (K): H 7.318 7.318 7.728 -0.410 RESID 18 (Y): N 119.391 119.391 119.938 -0.547 RESID 18 (Y): HA 4.452 4.452 4.709 -0.257 RESID 18 (Y): C 174.241 174.241 174.691 -0.450 RESID 18 (Y): CA 55.548 55.548 56.115 -0.567 RESID 18 (Y): CB 38.496 38.496 40.151 -1.655 RESID 18 (Y): H 7.661 7.661 8.138 -0.477 RESID 19 (K): N 120.140 120.140 121.508 -1.368 RESID 19 (K): HA 4.941 4.941 4.567 0.374 RESID 19 (K): C 176.321 176.321 174.571 1.750 RESID 19 (K): CA 54.564 54.564 54.145 0.419 RESID 19 (K): CB 36.018 36.018 36.190 -0.172 RESID 19 (K): H 8.395 8.395 8.411 -0.016 RESID 20 (C): N 131.127 131.127 124.476 6.651 RESID 20 (C): HA 4.931 4.931 4.986 -0.055 RESID 20 (C): C 176.321 176.321 173.967 2.354 RESID 20 (C): CA 57.292 57.292 55.531 1.762 RESID 20 (C): CB 30.866 30.866 26.882 3.984 RESID 20 (C): H 9.391 9.391 8.552 0.839 RESID 21 (P): HA 4.400 4.400 4.408 -0.008 RESID 21 (P): C 176.764 176.764 176.580 0.184 RESID 21 (P): CA 64.435 64.435 64.305 0.130 RESID 21 (P): CB 32.325 32.325 31.496 0.829 RESID 22 (K): N 120.217 120.217 118.781 1.436 RESID 22 (K): HA 4.198 4.198 4.341 -0.143 RESID 22 (K): C 176.798 176.798 177.423 -0.625 RESID 22 (K): CA 57.627 57.627 57.517 0.110 RESID 22 (K): CB 33.262 33.262 32.599 0.663 RESID 22 (K): H 8.550 8.550 8.487 0.063 RESID 23 (C): N 115.450 115.450 113.759 1.691 RESID 23 (C): HA 4.987 4.987 5.002 -0.015 RESID 23 (C): C 176.434 176.434 176.184 0.250 RESID 23 (C): CA 58.155 58.155 58.434 -0.279 RESID 23 (C): CB 32.482 32.482 30.927 1.555 RESID 23 (C): H 7.886 7.886 8.231 -0.345 RESID 24 (G): N 112.961 112.961 110.659 2.302 RESID 24 (G): C 173.369 173.369 173.726 -0.357 RESID 24 (G): CA 46.152 46.152 44.930 1.222 RESID 24 (G): H 7.958 7.958 8.236 -0.278 RESID 25 (V): N 123.968 123.968 119.985 3.983 RESID 25 (V): HA 3.979 3.979 4.155 -0.176 RESID 25 (V): C 173.934 173.934 174.475 -0.541 RESID 25 (V): CA 63.136 63.136 60.998 2.139 RESID 25 (V): CB 31.959 31.959 33.665 -1.706 RESID 25 (V): H 8.348 8.348 7.402 0.946 RESID 26 (R): N 125.641 125.641 124.731 0.910 RESID 26 (R): HA 5.260 5.260 4.652 0.608 RESID 26 (R): C 177.008 177.008 175.384 1.624 RESID 26 (R): CA 53.328 53.328 53.755 -0.427 RESID 26 (R): CB 29.323 29.323 31.210 -1.887 RESID 26 (R): H 8.379 8.379 8.303 0.076 RESID 27 (Y): N 117.706 117.706 119.243 -1.537 RESID 27 (Y): HA 6.693 6.693 5.070 1.623 RESID 27 (Y): C 175.404 175.404 176.416 -1.012 RESID 27 (Y): CA 55.476 55.476 53.930 1.546 RESID 27 (Y): CB 41.903 41.903 39.662 2.241 RESID 27 (Y): H 8.631 8.631 7.990 0.641 RESID 28 (C): N 118.515 118.515 116.009 2.506 RESID 28 (C): HA 4.905 4.905 4.932 -0.027 RESID 28 (C): C 176.186 176.186 175.113 1.073 RESID 28 (C): CA 58.614 58.614 57.626 0.988 RESID 28 (C): CB 34.827 34.827 27.497 7.330 RESID 28 (C): H 8.817 8.817 8.293 0.524 RESID 29 (S): N 114.067 114.067 112.224 1.843 RESID 29 (S): HA 4.877 4.877 3.650 1.227 RESID 29 (S): C 178.077 178.077 173.301 4.776 RESID 29 (S): CA 57.260 57.260 56.882 0.378 RESID 29 (S): CB 65.051 65.051 64.078 0.973 RESID 29 (S): H 7.400 7.400 7.204 0.196 RESID 30 (L): HA 4.039 4.039 4.247 -0.208 RESID 30 (L): C 178.077 178.077 177.255 0.822 RESID 30 (L): CA 57.451 57.451 57.220 0.231 RESID 30 (L): CB 41.229 41.229 41.584 -0.355 RESID 30 (L): H 6.951 6.951 8.432 -1.481 RESID 31 (K): N 118.534 118.534 119.684 -1.150 RESID 31 (K): HA 3.790 3.790 3.982 -0.192 RESID 31 (K): C 179.162 179.162 177.877 1.285 RESID 31 (K): CA 59.867 59.867 59.055 0.812 RESID 31 (K): CB 31.907 31.907 31.007 0.900 RESID 31 (K): H 8.030 8.030 8.610 -0.580 RESID 32 (C): N 118.700 118.700 116.739 1.961 RESID 32 (C): HA 3.985 3.985 4.500 -0.515 RESID 32 (C): C 176.766 176.766 176.925 -0.159 RESID 32 (C): CA 65.679 65.679 59.642 6.037 RESID 32 (C): CB 29.549 29.549 26.724 2.825 RESID 32 (C): H 7.424 7.424 7.962 -0.538 RESID 33 (Y): N 118.151 118.151 123.189 -5.038 RESID 33 (Y): HA 3.110 3.110 3.277 -0.167 RESID 33 (Y): C 178.549 178.549 176.833 1.716 RESID 33 (Y): CA 61.187 61.187 58.476 2.711 RESID 33 (Y): CB 38.846 38.846 37.644 1.202 RESID 33 (Y): H 7.918 7.918 7.568 0.350 RESID 34 (K): N 114.631 114.631 119.467 -4.836 RESID 34 (K): HA 3.922 3.922 4.245 -0.323 RESID 34 (K): C 174.991 174.991 175.259 -0.268 RESID 34 (K): CA 55.951 55.951 55.983 -0.032 RESID 34 (K): CB 32.145 32.145 30.934 1.211 RESID 34 (K): H 7.939 7.939 7.767 0.172 RESID 35 (D): N 121.194 121.194 120.379 0.815 RESID 35 (D): HA 4.294 4.294 4.750 -0.456 RESID 35 (D): C 175.480 175.480 174.638 0.842 RESID 35 (D): CA 54.339 54.339 53.233 1.105 RESID 35 (D): CB 40.361 40.361 43.721 -3.360 RESID 35 (D): H 7.115 7.115 8.040 -0.925 RESID 36 (A): N 130.311 130.311 125.881 4.430 RESID 36 (A): HA 3.887 3.887 4.914 -1.027 RESID 36 (A): C 177.717 177.717 176.277 1.440 RESID 36 (A): CA 53.526 53.526 51.653 1.873 RESID 36 (A): CB 18.711 18.711 18.952 -0.241 RESID 36 (A): H 8.073 8.073 8.608 -0.535 RESID 37 (A): N 117.133 117.133 122.345 -5.212 RESID 37 (A): HA 4.086 4.086 4.472 -0.386 RESID 37 (A): C 178.989 178.989 178.302 0.687 RESID 37 (A): CA 53.211 53.211 53.239 -0.028 RESID 37 (A): CB 19.147 19.147 20.450 -1.303 RESID 37 (A): H 7.839 7.839 8.996 -1.157 RESID 38 (K): N 114.127 114.127 116.684 -2.557 RESID 38 (K): HA 4.295 4.295 4.510 -0.215 RESID 38 (K): C 175.690 175.690 176.890 -1.200 RESID 38 (K): CA 56.203 56.203 56.818 -0.615 RESID 38 (K): CB 36.148 36.148 34.551 1.597 RESID 38 (K): H 7.292 7.292 9.245 -1.953 RESID 39 (H): N 122.110 122.110 122.310 -0.200 RESID 39 (H): HA 4.763 4.763 4.513 0.250 RESID 39 (H): C 171.783 171.783 173.736 -1.953 RESID 39 (H): CA 52.635 52.635 55.482 -2.847 RESID 39 (H): CB 27.629 27.629 29.449 -1.820 RESID 39 (H): H 8.393 8.393 8.535 -0.142 RESID 40 (V): N 123.393 123.393 126.298 -2.905 RESID 40 (V): HA 3.747 3.747 4.077 -0.330 RESID 40 (V): C 175.292 175.292 175.446 -0.154 RESID 40 (V): CA 61.164 61.164 61.813 -0.649 RESID 40 (V): CB 34.132 34.132 32.691 1.441 RESID 40 (V): H 7.811 7.811 7.771 0.040 RESID 41 (H): N 125.669 125.669 125.577 0.092 RESID 41 (H): HA 4.878 4.878 4.709 0.169 RESID 41 (H): C 174.640 174.640 174.950 -0.310 RESID 41 (H): CA 52.900 52.900 55.086 -2.186 RESID 41 (H): CB 30.067 30.067 29.506 0.561 RESID 41 (H): H 8.512 8.512 8.675 -0.163 RESID 42 (K): N 123.564 123.564 122.343 1.221 RESID 42 (K): C 176.739 176.739 177.405 -0.666 RESID 42 (K): CA 56.320 56.320 57.369 -1.049 RESID 42 (K): CB 33.229 33.229 33.135 0.094 RESID 42 (K): H 8.668 8.668 8.413 0.255 RESID 43 (E): N 122.633 122.633 117.846 4.787 RESID 43 (E): HA 4.110 4.110 4.039 0.071 RESID 43 (E): C 176.569 176.569 176.291 0.278 RESID 43 (E): CA 57.097 57.097 58.471 -1.374 RESID 43 (E): CB 29.948 29.948 28.348 1.600 RESID 43 (E): H 8.590 8.590 8.604 -0.014 RESID 44 (S): N 115.147 115.147 113.981 1.166 RESID 44 (S): HA 4.268 4.268 4.669 -0.401 RESID 44 (S): C 174.336 174.336 174.395 -0.059 RESID 44 (S): CA 58.348 58.348 57.220 1.128 RESID 44 (S): CB 63.724 63.724 64.639 -0.915 RESID 44 (S): H 8.105 8.105 7.902 0.203 RESID 45 (E): N 122.849 122.849 119.379 3.470 RESID 45 (E): HA 4.163 4.163 4.145 0.018 RESID 45 (E): C 175.304 175.304 176.748 -1.444 RESID 45 (E): CA 56.412 56.412 58.630 -2.218 RESID 45 (E): CB 30.130 30.130 30.044 0.086 RESID 45 (E): H 8.183 8.183 8.691 -0.508 N HA C CA CB H RESID 1 (M): ----- -0.471 ----- 1.662 1.044 ----- RESID 2 (V): ----- ----- -0.031 -6.185 1.718 ----- RESID 3 (S): 4.582 0.074 0.739 3.283 ----- -0.045 RESID 4 (S): 0.744 -0.158 0.133 -0.545 2.093 -0.212 RESID 5 (A): 2.057 -0.431 2.366 0.756 -1.802 0.100 RESID 6 (V): -0.173 -0.500 1.344 1.047 -3.352 -0.542 RESID 7 (K): -0.970 -0.505 0.244 1.306 0.091 -0.288 RESID 8 (C): -0.148 -0.852 0.585 0.195 4.423 -0.250 RESID 9 (G): 2.440 ----- -2.379 -0.132 ----- 0.103 RESID 10 (I): 3.957 -0.294 0.769 0.027 -1.155 1.583 RESID 11 (C): 4.856 -0.174 1.795 1.652 2.347 0.890 RESID 12 (R): -4.269 0.114 -1.038 1.183 0.073 -1.289 RESID 13 (G): 3.165 ----- -0.618 -1.609 ----- 0.793 RESID 14 (V): -1.618 -0.708 0.659 2.344 -0.236 -0.528 RESID 15 (D): 0.905 -0.436 -0.370 0.492 -0.956 -0.140 RESID 16 (G): 2.433 ----- -1.811 1.915 ----- -0.240 RESID 17 (K): -1.859 -0.477 -2.198 -0.900 0.409 -0.410 RESID 18 (Y): -0.547 -0.257 -0.450 -0.567 -1.655 -0.477 RESID 19 (K): -1.368 0.374 1.750 0.419 -0.172 -0.016 RESID 20 (C): 6.651 -0.055 2.354 1.762 3.984 0.839 RESID 21 (P): ----- -0.008 0.184 0.130 0.829 ----- RESID 22 (K): 1.436 -0.143 -0.625 0.110 0.663 0.063 RESID 23 (C): 1.691 -0.015 0.250 -0.279 1.555 -0.345 RESID 24 (G): 2.302 ----- -0.357 1.222 ----- -0.278 RESID 25 (V): 3.983 -0.176 -0.541 2.139 -1.706 0.946 RESID 26 (R): 0.910 0.608 1.624 -0.427 -1.887 0.076 RESID 27 (Y): -1.537 1.623 -1.012 1.546 2.241 0.641 RESID 28 (C): 2.506 -0.027 1.073 0.988 7.330 0.524 RESID 29 (S): 1.843 1.227 4.776 0.378 0.973 0.196 RESID 30 (L): ----- -0.208 0.822 0.231 -0.355 -1.481 RESID 31 (K): -1.150 -0.192 1.285 0.812 0.900 -0.580 RESID 32 (C): 1.961 -0.515 -0.159 6.037 2.825 -0.538 RESID 33 (Y): -5.038 -0.167 1.716 2.711 1.202 0.350 RESID 34 (K): -4.836 -0.323 -0.268 -0.032 1.211 0.172 RESID 35 (D): 0.815 -0.456 0.842 1.105 -3.360 -0.925 RESID 36 (A): 4.430 -1.027 1.440 1.873 -0.241 -0.535 RESID 37 (A): -5.212 -0.386 0.687 -0.028 -1.303 -1.157 RESID 38 (K): -2.557 -0.215 -1.200 -0.615 1.597 -1.953 RESID 39 (H): -0.200 0.250 -1.953 -2.847 -1.820 -0.142 RESID 40 (V): -2.905 -0.330 -0.154 -0.649 1.441 0.040 RESID 41 (H): 0.092 0.169 -0.310 -2.186 0.561 -0.163 RESID 42 (K): 1.221 ----- -0.666 -1.049 0.094 0.255 RESID 43 (E): 4.787 0.071 0.278 -1.374 1.600 -0.014 RESID 44 (S): 1.166 -0.401 -0.059 1.128 -0.915 0.203 RESID 45 (E): 3.470 0.018 -1.444 -2.218 0.086 -0.508 DATA CS_STAT_INFO N RMS: 2.933 ppm Count: 41 Average Difference: -0.732 +/- 2.875 ppm DATA CS_STAT_INFO HA RMS: 0.520 ppm Count: 48 Average Difference: 0.161 +/- 0.499 ppm DATA CS_STAT_INFO C RMS: 1.365 ppm Count: 44 Average Difference: -0.229 +/- 1.361 ppm DATA CS_STAT_INFO CA RMS: 1.853 ppm Count: 46 Average Difference: -0.365 +/- 1.837 ppm DATA CS_STAT_INFO CB RMS: 2.071 ppm Count: 41 Average Difference: -0.514 +/- 2.031 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 42 Average Difference: 0.126 +/- 0.670 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID -1 (P): HA 4.293 4.293 4.563 -0.270 RESID -1 (P): CA 63.002 63.002 62.888 0.114 RESID -1 (P): CB 32.218 32.218 30.683 1.536 RESID 1 (M): HA 3.967 3.967 4.541 -0.574 RESID 1 (M): CA 57.335 57.335 54.068 3.267 RESID 1 (M): CB 34.180 34.180 35.380 -1.200 RESID 2 (V): C 175.654 175.654 176.170 -0.516 RESID 2 (V): CA 55.183 55.183 64.818 -9.635 RESID 2 (V): CB 33.173 33.173 32.096 1.077 RESID 3 (S): N 121.996 121.996 115.377 6.619 RESID 3 (S): HA 4.323 4.323 4.513 -0.190 RESID 3 (S): C 176.021 176.021 174.491 1.530 RESID 3 (S): CA 62.208 62.208 59.258 2.950 RESID 3 (S): H 8.103 8.103 8.132 -0.029 RESID 4 (S): N 119.715 119.715 115.004 4.711 RESID 4 (S): HA 4.317 4.317 4.030 0.287 RESID 4 (S): C 174.010 174.010 172.861 1.149 RESID 4 (S): CA 58.177 58.177 58.853 -0.676 RESID 4 (S): CB 63.763 63.763 61.905 1.858 RESID 4 (S): H 8.298 8.298 8.416 -0.118 RESID 5 (A): N 126.016 126.016 122.357 3.659 RESID 5 (A): HA 4.169 4.169 4.514 -0.345 RESID 5 (A): C 177.297 177.297 175.813 1.484 RESID 5 (A): CA 52.384 52.384 51.422 0.962 RESID 5 (A): CB 19.106 19.106 21.070 -1.964 RESID 5 (A): H 8.119 8.119 7.704 0.415 RESID 6 (V): N 119.174 119.174 121.052 -1.878 RESID 6 (V): HA 3.948 3.948 4.413 -0.465 RESID 6 (V): C 175.743 175.743 174.752 0.991 RESID 6 (V): CA 61.668 61.668 60.889 0.779 RESID 6 (V): CB 32.841 32.841 33.971 -1.130 RESID 6 (V): H 7.861 7.861 8.317 -0.456 RESID 7 (K): N 123.999 123.999 124.546 -0.547 RESID 7 (K): HA 4.167 4.167 4.641 -0.474 RESID 7 (K): C 175.665 175.665 175.380 0.285 RESID 7 (K): CA 55.290 55.290 54.337 0.953 RESID 7 (K): CB 33.541 33.541 33.935 -0.395 RESID 7 (K): H 8.054 8.054 8.153 -0.099 RESID 8 (C): N 121.428 121.428 121.240 0.188 RESID 8 (C): HA 3.643 3.643 4.436 -0.793 RESID 8 (C): C 177.383 177.383 176.568 0.815 RESID 8 (C): CA 59.766 59.766 59.737 0.029 RESID 8 (C): CB 30.909 30.909 26.544 4.365 RESID 8 (C): H 8.539 8.539 8.811 -0.272 RESID 9 (G): N 118.862 118.862 116.381 2.481 RESID 9 (G): C 172.770 172.770 175.176 -2.406 RESID 9 (G): CA 46.144 46.144 46.377 -0.233 RESID 9 (G): H 9.365 9.365 8.949 0.416 RESID 10 (I): N 122.885 122.885 119.400 3.485 RESID 10 (I): HA 3.982 3.982 4.220 -0.238 RESID 10 (I): C 175.980 175.980 175.407 0.573 RESID 10 (I): CA 63.056 63.056 63.455 -0.399 RESID 10 (I): CB 37.944 37.944 38.989 -1.045 RESID 10 (I): H 8.972 8.972 7.410 1.562 RESID 11 (C): N 118.245 118.245 113.716 4.529 RESID 11 (C): HA 4.649 4.649 4.804 -0.155 RESID 11 (C): C 176.780 176.780 175.000 1.780 RESID 11 (C): CA 59.094 59.094 57.380 1.714 RESID 11 (C): CB 31.972 31.972 29.205 2.767 RESID 11 (C): H 8.466 8.466 7.599 0.867 RESID 12 (R): N 116.067 116.067 120.167 -4.100 RESID 12 (R): HA 4.216 4.216 4.110 0.106 RESID 12 (R): C 175.637 175.637 176.757 -1.120 RESID 12 (R): CA 57.960 57.960 56.834 1.126 RESID 12 (R): CB 27.104 27.104 27.066 0.038 RESID 12 (R): H 7.255 7.255 8.522 -1.267 RESID 13 (G): N 109.951 109.951 106.799 3.152 RESID 13 (G): C 173.169 173.169 173.701 -0.532 RESID 13 (G): CA 44.304 44.304 46.023 -1.719 RESID 13 (G): H 8.795 8.795 8.090 0.705 RESID 14 (V): N 113.644 113.644 115.965 -2.321 RESID 14 (V): HA 4.044 4.044 4.735 -0.691 RESID 14 (V): C 174.970 174.970 174.296 0.674 RESID 14 (V): CA 61.231 61.231 58.907 2.324 RESID 14 (V): CB 33.838 33.838 33.471 0.367 RESID 14 (V): H 7.266 7.266 7.795 -0.529 RESID 15 (D): N 119.913 119.913 118.845 1.068 RESID 15 (D): HA 4.231 4.231 4.699 -0.468 RESID 15 (D): C 176.279 176.279 176.620 -0.341 RESID 15 (D): CA 55.023 55.023 54.559 0.464 RESID 15 (D): CB 39.947 39.947 40.782 -0.836 RESID 15 (D): H 8.223 8.223 8.376 -0.153 RESID 16 (G): N 109.534 109.534 107.288 2.246 RESID 16 (G): C 173.120 173.120 174.838 -1.718 RESID 16 (G): CA 46.096 46.096 44.102 1.994 RESID 16 (G): H 8.617 8.617 8.702 -0.085 RESID 17 (K): N 121.534 121.534 122.885 -1.351 RESID 17 (K): HA 3.645 3.645 4.039 -0.394 RESID 17 (K): C 175.029 175.029 177.125 -2.096 RESID 17 (K): CA 57.511 57.511 58.238 -0.727 RESID 17 (K): CB 33.144 33.144 32.613 0.531 RESID 17 (K): H 7.318 7.318 7.746 -0.428 RESID 18 (Y): N 119.391 119.391 120.482 -1.091 RESID 18 (Y): HA 4.452 4.452 4.596 -0.144 RESID 18 (Y): C 174.241 174.241 174.832 -0.591 RESID 18 (Y): CA 55.548 55.548 57.949 -2.401 RESID 18 (Y): CB 38.496 38.496 40.510 -2.014 RESID 18 (Y): H 7.661 7.661 8.157 -0.496 RESID 19 (K): N 120.140 120.140 122.298 -2.158 RESID 19 (K): HA 4.941 4.941 4.551 0.390 RESID 19 (K): C 176.321 176.321 174.385 1.936 RESID 19 (K): CA 54.564 54.564 54.185 0.379 RESID 19 (K): CB 36.018 36.018 35.812 0.206 RESID 19 (K): H 8.395 8.395 8.233 0.162 RESID 20 (C): N 131.127 131.127 124.890 6.237 RESID 20 (C): HA 4.931 4.931 5.036 -0.105 RESID 20 (C): C 176.321 176.321 174.138 2.183 RESID 20 (C): CA 57.292 57.292 55.678 1.613 RESID 20 (C): CB 30.866 30.866 26.825 4.041 RESID 20 (C): H 9.391 9.391 8.643 0.748 RESID 21 (P): HA 4.400 4.400 4.341 0.059 RESID 21 (P): C 176.764 176.764 176.918 -0.154 RESID 21 (P): CA 64.435 64.435 64.700 -0.265 RESID 21 (P): CB 32.325 32.325 31.659 0.666 RESID 22 (K): N 120.217 120.217 119.303 0.914 RESID 22 (K): HA 4.198 4.198 4.200 -0.002 RESID 22 (K): C 176.798 176.798 178.073 -1.275 RESID 22 (K): CA 57.627 57.627 57.978 -0.351 RESID 22 (K): CB 33.262 33.262 31.983 1.279 RESID 22 (K): H 8.550 8.550 8.436 0.114 RESID 23 (C): N 115.450 115.450 113.710 1.740 RESID 23 (C): HA 4.987 4.987 4.941 0.046 RESID 23 (C): C 176.434 176.434 176.234 0.200 RESID 23 (C): CA 58.155 58.155 58.486 -0.331 RESID 23 (C): CB 32.482 32.482 29.616 2.866 RESID 23 (C): H 7.886 7.886 8.557 -0.671 RESID 24 (G): N 112.961 112.961 110.965 1.996 RESID 24 (G): C 173.369 173.369 173.651 -0.282 RESID 24 (G): CA 46.152 46.152 44.940 1.212 RESID 24 (G): H 7.958 7.958 8.309 -0.351 RESID 25 (V): N 123.968 123.968 119.016 4.952 RESID 25 (V): HA 3.979 3.979 4.132 -0.153 RESID 25 (V): C 173.934 173.934 174.516 -0.582 RESID 25 (V): CA 63.136 63.136 60.832 2.304 RESID 25 (V): CB 31.959 31.959 33.459 -1.500 RESID 25 (V): H 8.348 8.348 7.300 1.048 RESID 26 (R): N 125.641 125.641 124.043 1.598 RESID 26 (R): HA 5.260 5.260 4.746 0.514 RESID 26 (R): C 177.008 177.008 175.422 1.586 RESID 26 (R): CA 53.328 53.328 53.736 -0.408 RESID 26 (R): CB 29.323 29.323 31.562 -2.239 RESID 26 (R): H 8.379 8.379 8.262 0.117 RESID 27 (Y): N 117.706 117.706 118.246 -0.540 RESID 27 (Y): HA 6.693 6.693 5.078 1.615 RESID 27 (Y): C 175.404 175.404 176.300 -0.896 RESID 27 (Y): CA 55.476 55.476 54.260 1.216 RESID 27 (Y): CB 41.903 41.903 39.711 2.192 RESID 27 (Y): H 8.631 8.631 8.438 0.194 RESID 28 (C): N 118.515 118.515 116.755 1.760 RESID 28 (C): HA 4.905 4.905 5.016 -0.111 RESID 28 (C): C 176.186 176.186 175.132 1.054 RESID 28 (C): CA 58.614 58.614 58.215 0.399 RESID 28 (C): CB 34.827 34.827 27.837 6.989 RESID 28 (C): H 8.817 8.817 8.373 0.444 RESID 29 (S): N 114.067 114.067 113.004 1.063 RESID 29 (S): HA 4.877 4.877 4.038 0.839 RESID 29 (S): C 178.077 178.077 173.501 4.576 RESID 29 (S): CA 57.260 57.260 57.183 0.077 RESID 29 (S): CB 65.051 65.051 63.901 1.149 RESID 29 (S): H 7.400 7.400 7.329 0.071 RESID 30 (L): HA 4.039 4.039 3.926 0.113 RESID 30 (L): C 178.077 178.077 178.403 -0.326 RESID 30 (L): CA 57.451 57.451 57.494 -0.043 RESID 30 (L): CB 41.229 41.229 41.391 -0.162 RESID 30 (L): H 6.951 6.951 8.449 -1.498 RESID 31 (K): N 118.534 118.534 119.577 -1.043 RESID 31 (K): HA 3.790 3.790 4.048 -0.258 RESID 31 (K): C 179.162 179.162 177.683 1.479 RESID 31 (K): CA 59.867 59.867 58.840 1.027 RESID 31 (K): CB 31.907 31.907 31.460 0.447 RESID 31 (K): H 8.030 8.030 7.622 0.408 RESID 32 (C): N 118.700 118.700 116.753 1.947 RESID 32 (C): HA 3.985 3.985 4.559 -0.574 RESID 32 (C): C 176.766 176.766 177.094 -0.328 RESID 32 (C): CA 65.679 65.679 59.706 5.973 RESID 32 (C): CB 29.549 29.549 27.259 2.290 RESID 32 (C): H 7.424 7.424 7.757 -0.333 RESID 33 (Y): N 118.151 118.151 123.469 -5.318 RESID 33 (Y): HA 3.110 3.110 3.207 -0.097 RESID 33 (Y): C 178.549 178.549 175.901 2.648 RESID 33 (Y): CA 61.187 61.187 58.680 2.507 RESID 33 (Y): CB 38.846 38.846 37.749 1.097 RESID 33 (Y): H 7.918 7.918 7.961 -0.043 RESID 34 (K): N 114.631 114.631 117.704 -3.073 RESID 34 (K): HA 3.922 3.922 4.271 -0.349 RESID 34 (K): C 174.991 174.991 175.362 -0.371 RESID 34 (K): CA 55.951 55.951 55.324 0.627 RESID 34 (K): CB 32.145 32.145 31.088 1.057 RESID 34 (K): H 7.939 7.939 7.543 0.396 RESID 35 (D): N 121.194 121.194 119.707 1.487 RESID 35 (D): HA 4.294 4.294 4.718 -0.424 RESID 35 (D): C 175.480 175.480 174.906 0.574 RESID 35 (D): CA 54.339 54.339 53.094 1.245 RESID 35 (D): CB 40.361 40.361 43.302 -2.941 RESID 35 (D): H 7.115 7.115 7.714 -0.599 RESID 36 (A): N 130.311 130.311 126.350 3.961 RESID 36 (A): HA 3.887 3.887 4.978 -1.091 RESID 36 (A): C 177.717 177.717 176.582 1.135 RESID 36 (A): CA 53.526 53.526 51.500 2.026 RESID 36 (A): CB 18.711 18.711 18.873 -0.162 RESID 36 (A): H 8.073 8.073 8.580 -0.507 RESID 37 (A): N 117.133 117.133 122.542 -5.409 RESID 37 (A): HA 4.086 4.086 4.402 -0.316 RESID 37 (A): C 178.989 178.989 178.604 0.385 RESID 37 (A): CA 53.211 53.211 53.472 -0.261 RESID 37 (A): CB 19.147 19.147 20.299 -1.151 RESID 37 (A): H 7.839 7.839 8.736 -0.897 RESID 38 (K): N 114.127 114.127 116.340 -2.213 RESID 38 (K): HA 4.295 4.295 4.479 -0.184 RESID 38 (K): C 175.690 175.690 176.820 -1.130 RESID 38 (K): CA 56.203 56.203 56.989 -0.786 RESID 38 (K): CB 36.148 36.148 34.344 1.804 RESID 38 (K): H 7.292 7.292 9.197 -1.905 RESID 39 (H): N 122.110 122.110 121.506 0.604 RESID 39 (H): HA 4.763 4.763 4.628 0.135 RESID 39 (H): C 171.783 171.783 173.021 -1.238 RESID 39 (H): CA 52.635 52.635 55.592 -2.957 RESID 39 (H): CB 27.629 27.629 29.955 -2.326 RESID 39 (H): H 8.393 8.393 7.912 0.481 RESID 40 (V): N 123.393 123.393 126.360 -2.967 RESID 40 (V): HA 3.747 3.747 4.245 -0.498 RESID 40 (V): C 175.292 175.292 175.313 -0.021 RESID 40 (V): CA 61.164 61.164 61.501 -0.337 RESID 40 (V): CB 34.132 34.132 34.967 -0.835 RESID 40 (V): H 7.811 7.811 8.209 -0.398 RESID 41 (H): N 125.669 125.669 125.040 0.629 RESID 41 (H): HA 4.878 4.878 4.719 0.159 RESID 41 (H): C 174.640 174.640 174.603 0.037 RESID 41 (H): CA 52.900 52.900 55.456 -2.556 RESID 41 (H): CB 30.067 30.067 31.828 -1.761 RESID 41 (H): H 8.512 8.512 8.243 0.269 RESID 42 (K): N 123.564 123.564 121.282 2.282 RESID 42 (K): C 176.739 176.739 175.144 1.595 RESID 42 (K): CA 56.320 56.320 56.060 0.260 RESID 42 (K): CB 33.229 33.229 33.407 -0.178 RESID 42 (K): H 8.668 8.668 8.485 0.183 RESID 43 (E): N 122.633 122.633 121.682 0.951 RESID 43 (E): HA 4.110 4.110 4.232 -0.122 RESID 43 (E): C 176.569 176.569 176.231 0.338 RESID 43 (E): CA 57.097 57.097 56.513 0.584 RESID 43 (E): CB 29.948 29.948 29.645 0.303 RESID 43 (E): H 8.590 8.590 8.239 0.351 RESID 44 (S): N 115.147 115.147 123.970 -8.823 RESID 44 (S): HA 4.268 4.268 4.452 -0.184 RESID 44 (S): C 174.336 174.336 174.605 -0.269 RESID 44 (S): CA 58.348 58.348 58.793 -0.445 RESID 44 (S): CB 63.724 63.724 62.782 0.942 RESID 44 (S): H 8.105 8.105 8.843 -0.738 RESID 45 (E): N 122.849 122.849 125.243 -2.394 RESID 45 (E): HA 4.163 4.163 4.095 0.068 RESID 45 (E): C 175.304 175.304 176.396 -1.092 RESID 45 (E): CA 56.412 56.412 57.992 -1.580 RESID 45 (E): CB 30.130 30.130 30.126 0.004 RESID 45 (E): H 8.183 8.183 8.437 -0.254 N HA C CA CB H RESID 1 (M): ----- -0.574 ----- 3.267 -1.200 ----- RESID 2 (V): ----- ----- -0.516 -9.635 1.077 ----- RESID 3 (S): 6.619 -0.190 1.530 2.950 ----- -0.029 RESID 4 (S): 4.711 0.287 1.149 -0.676 1.858 -0.118 RESID 5 (A): 3.659 -0.345 1.484 0.962 -1.964 0.415 RESID 6 (V): -1.878 -0.465 0.991 0.779 -1.130 -0.456 RESID 7 (K): -0.547 -0.474 0.285 0.953 -0.395 -0.099 RESID 8 (C): 0.188 -0.793 0.815 0.029 4.365 -0.272 RESID 9 (G): 2.481 ----- -2.406 -0.233 ----- 0.416 RESID 10 (I): 3.485 -0.238 0.573 -0.399 -1.045 1.562 RESID 11 (C): 4.529 -0.155 1.780 1.714 2.767 0.867 RESID 12 (R): -4.100 0.106 -1.120 1.126 0.038 -1.267 RESID 13 (G): 3.152 ----- -0.532 -1.719 ----- 0.705 RESID 14 (V): -2.321 -0.691 0.674 2.324 0.367 -0.529 RESID 15 (D): 1.068 -0.468 -0.341 0.464 -0.836 -0.153 RESID 16 (G): 2.246 ----- -1.718 1.994 ----- -0.085 RESID 17 (K): -1.351 -0.394 -2.096 -0.727 0.531 -0.428 RESID 18 (Y): -1.091 -0.144 -0.591 -2.401 -2.014 -0.496 RESID 19 (K): -2.158 0.390 1.936 0.379 0.206 0.162 RESID 20 (C): 6.237 -0.105 2.183 1.613 4.041 0.748 RESID 21 (P): ----- 0.059 -0.154 -0.265 0.666 ----- RESID 22 (K): 0.914 -0.002 -1.275 -0.351 1.279 0.114 RESID 23 (C): 1.740 0.046 0.200 -0.331 2.866 -0.671 RESID 24 (G): 1.996 ----- -0.282 1.212 ----- -0.351 RESID 25 (V): 4.952 -0.153 -0.582 2.304 -1.500 1.048 RESID 26 (R): 1.598 0.514 1.586 -0.408 -2.239 0.117 RESID 27 (Y): -0.540 1.615 -0.896 1.216 2.192 0.194 RESID 28 (C): 1.760 -0.111 1.054 0.399 6.989 0.444 RESID 29 (S): 1.063 0.839 4.576 0.077 1.149 0.071 RESID 30 (L): ----- 0.113 -0.326 -0.043 -0.162 -1.498 RESID 31 (K): -1.043 -0.258 1.479 1.027 0.447 0.408 RESID 32 (C): 1.947 -0.574 -0.328 5.973 2.290 -0.333 RESID 33 (Y): -5.318 -0.097 2.648 2.507 1.097 -0.043 RESID 34 (K): -3.073 -0.349 -0.371 0.627 1.057 0.396 RESID 35 (D): 1.487 -0.424 0.574 1.245 -2.941 -0.599 RESID 36 (A): 3.961 -1.091 1.135 2.026 -0.162 -0.507 RESID 37 (A): -5.409 -0.316 0.385 -0.261 -1.151 -0.897 RESID 38 (K): -2.213 -0.184 -1.130 -0.786 1.804 -1.905 RESID 39 (H): 0.604 0.135 -1.238 -2.957 -2.326 0.481 RESID 40 (V): -2.967 -0.498 -0.021 -0.337 -0.835 -0.398 RESID 41 (H): 0.629 0.159 0.037 -2.556 -1.761 0.269 RESID 42 (K): 2.282 ----- 1.595 0.260 -0.178 0.183 RESID 43 (E): 0.951 -0.122 0.338 0.584 0.303 0.351 RESID 44 (S): -8.823 -0.184 -0.269 -0.445 0.942 -0.738 RESID 45 (E): -2.394 0.068 -1.092 -1.580 0.004 -0.254 DATA CS_STAT_INFO N RMS: 3.277 ppm Count: 41 Average Difference: -0.464 +/- 3.284 ppm DATA CS_STAT_INFO HA RMS: 0.512 ppm Count: 48 Average Difference: 0.157 +/- 0.492 ppm DATA CS_STAT_INFO C RMS: 1.357 ppm Count: 44 Average Difference: -0.266 +/- 1.346 ppm DATA CS_STAT_INFO CA RMS: 2.178 ppm Count: 46 Average Difference: -0.261 +/- 2.186 ppm DATA CS_STAT_INFO CB RMS: 2.017 ppm Count: 41 Average Difference: -0.440 +/- 1.993 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 42 Average Difference: 0.076 +/- 0.661 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID -1 (P): HA 4.293 4.293 4.622 -0.329 RESID -1 (P): CA 63.002 63.002 63.127 -0.125 RESID -1 (P): CB 32.218 32.218 31.714 0.504 RESID 1 (M): HA 3.967 3.967 4.767 -0.800 RESID 1 (M): CA 57.335 57.335 54.837 2.498 RESID 1 (M): CB 34.180 34.180 35.239 -1.059 RESID 2 (V): C 175.654 175.654 175.379 0.275 RESID 2 (V): CA 55.183 55.183 63.218 -8.035 RESID 2 (V): CB 33.173 33.173 30.441 2.732 RESID 3 (S): N 121.996 121.996 120.760 1.236 RESID 3 (S): HA 4.323 4.323 4.593 -0.270 RESID 3 (S): C 176.021 176.021 173.898 2.123 RESID 3 (S): CA 62.208 62.208 57.836 4.372 RESID 3 (S): H 8.103 8.103 8.186 -0.083 RESID 4 (S): N 119.715 119.715 118.147 1.568 RESID 4 (S): HA 4.317 4.317 4.311 0.006 RESID 4 (S): C 174.010 174.010 173.443 0.567 RESID 4 (S): CA 58.177 58.177 58.448 -0.271 RESID 4 (S): CB 63.763 63.763 62.921 0.842 RESID 4 (S): H 8.298 8.298 8.397 -0.099 RESID 5 (A): N 126.016 126.016 122.839 3.177 RESID 5 (A): HA 4.169 4.169 4.351 -0.182 RESID 5 (A): C 177.297 177.297 176.459 0.838 RESID 5 (A): CA 52.384 52.384 51.684 0.700 RESID 5 (A): CB 19.106 19.106 19.972 -0.866 RESID 5 (A): H 8.119 8.119 7.791 0.328 RESID 6 (V): N 119.174 119.174 119.903 -0.729 RESID 6 (V): HA 3.948 3.948 4.323 -0.375 RESID 6 (V): C 175.743 175.743 174.639 1.104 RESID 6 (V): CA 61.668 61.668 61.126 0.542 RESID 6 (V): CB 32.841 32.841 34.966 -2.125 RESID 6 (V): H 7.861 7.861 8.122 -0.261 RESID 7 (K): N 123.999 123.999 125.194 -1.195 RESID 7 (K): HA 4.167 4.167 4.634 -0.467 RESID 7 (K): C 175.665 175.665 176.142 -0.477 RESID 7 (K): CA 55.290 55.290 54.018 1.272 RESID 7 (K): CB 33.541 33.541 33.410 0.131 RESID 7 (K): H 8.054 8.054 8.282 -0.228 RESID 8 (C): N 121.428 121.428 122.606 -1.178 RESID 8 (C): HA 3.643 3.643 4.394 -0.751 RESID 8 (C): C 177.383 177.383 176.327 1.056 RESID 8 (C): CA 59.766 59.766 59.828 -0.062 RESID 8 (C): CB 30.909 30.909 26.655 4.254 RESID 8 (C): H 8.539 8.539 8.805 -0.266 RESID 9 (G): N 118.862 118.862 116.455 2.407 RESID 9 (G): C 172.770 172.770 174.900 -2.130 RESID 9 (G): CA 46.144 46.144 45.891 0.254 RESID 9 (G): H 9.365 9.365 8.827 0.538 RESID 10 (I): N 122.885 122.885 118.367 4.518 RESID 10 (I): HA 3.982 3.982 4.190 -0.208 RESID 10 (I): C 175.980 175.980 175.243 0.737 RESID 10 (I): CA 63.056 63.056 62.240 0.816 RESID 10 (I): CB 37.944 37.944 39.070 -1.126 RESID 10 (I): H 8.972 8.972 7.275 1.697 RESID 11 (C): N 118.245 118.245 113.231 5.014 RESID 11 (C): HA 4.649 4.649 4.884 -0.235 RESID 11 (C): C 176.780 176.780 175.265 1.515 RESID 11 (C): CA 59.094 59.094 57.835 1.259 RESID 11 (C): CB 31.972 31.972 30.312 1.660 RESID 11 (C): H 8.466 8.466 7.639 0.827 RESID 12 (R): N 116.067 116.067 119.780 -3.713 RESID 12 (R): HA 4.216 4.216 4.116 0.100 RESID 12 (R): C 175.637 175.637 176.350 -0.713 RESID 12 (R): CA 57.960 57.960 56.892 1.068 RESID 12 (R): CB 27.104 27.104 26.882 0.222 RESID 12 (R): H 7.255 7.255 8.549 -1.294 RESID 13 (G): N 109.951 109.951 105.976 3.975 RESID 13 (G): C 173.169 173.169 173.860 -0.691 RESID 13 (G): CA 44.304 44.304 45.903 -1.599 RESID 13 (G): H 8.795 8.795 7.967 0.828 RESID 14 (V): N 113.644 113.644 115.949 -2.305 RESID 14 (V): HA 4.044 4.044 4.727 -0.683 RESID 14 (V): C 174.970 174.970 174.257 0.713 RESID 14 (V): CA 61.231 61.231 58.745 2.486 RESID 14 (V): CB 33.838 33.838 33.719 0.119 RESID 14 (V): H 7.266 7.266 7.736 -0.470 RESID 15 (D): N 119.913 119.913 118.326 1.587 RESID 15 (D): HA 4.231 4.231 4.628 -0.397 RESID 15 (D): C 176.279 176.279 176.880 -0.601 RESID 15 (D): CA 55.023 55.023 54.777 0.246 RESID 15 (D): CB 39.947 39.947 40.481 -0.534 RESID 15 (D): H 8.223 8.223 8.419 -0.196 RESID 16 (G): N 109.534 109.534 107.262 2.272 RESID 16 (G): C 173.120 173.120 174.829 -1.709 RESID 16 (G): CA 46.096 46.096 44.002 2.094 RESID 16 (G): H 8.617 8.617 8.731 -0.114 RESID 17 (K): N 121.534 121.534 123.328 -1.794 RESID 17 (K): HA 3.645 3.645 3.956 -0.311 RESID 17 (K): C 175.029 175.029 176.786 -1.757 RESID 17 (K): CA 57.511 57.511 58.604 -1.093 RESID 17 (K): CB 33.144 33.144 32.570 0.574 RESID 17 (K): H 7.318 7.318 7.807 -0.489 RESID 18 (Y): N 119.391 119.391 118.844 0.547 RESID 18 (Y): HA 4.452 4.452 4.806 -0.354 RESID 18 (Y): C 174.241 174.241 174.208 0.033 RESID 18 (Y): CA 55.548 55.548 56.899 -1.351 RESID 18 (Y): CB 38.496 38.496 41.666 -3.170 RESID 18 (Y): H 7.661 7.661 8.050 -0.389 RESID 19 (K): N 120.140 120.140 121.681 -1.541 RESID 19 (K): HA 4.941 4.941 4.700 0.241 RESID 19 (K): C 176.321 176.321 174.652 1.669 RESID 19 (K): CA 54.564 54.564 54.001 0.563 RESID 19 (K): CB 36.018 36.018 36.115 -0.097 RESID 19 (K): H 8.395 8.395 8.422 -0.027 RESID 20 (C): N 131.127 131.127 124.801 6.326 RESID 20 (C): HA 4.931 4.931 5.037 -0.106 RESID 20 (C): C 176.321 176.321 174.170 2.151 RESID 20 (C): CA 57.292 57.292 55.648 1.644 RESID 20 (C): CB 30.866 30.866 26.806 4.060 RESID 20 (C): H 9.391 9.391 8.598 0.793 RESID 21 (P): HA 4.400 4.400 4.348 0.052 RESID 21 (P): C 176.764 176.764 176.938 -0.174 RESID 21 (P): CA 64.435 64.435 64.736 -0.301 RESID 21 (P): CB 32.325 32.325 31.670 0.655 RESID 22 (K): N 120.217 120.217 118.901 1.316 RESID 22 (K): HA 4.198 4.198 4.277 -0.079 RESID 22 (K): C 176.798 176.798 177.709 -0.911 RESID 22 (K): CA 57.627 57.627 57.662 -0.035 RESID 22 (K): CB 33.262 33.262 32.174 1.088 RESID 22 (K): H 8.550 8.550 8.418 0.132 RESID 23 (C): N 115.450 115.450 113.648 1.802 RESID 23 (C): HA 4.987 4.987 4.780 0.207 RESID 23 (C): C 176.434 176.434 176.241 0.193 RESID 23 (C): CA 58.155 58.155 58.214 -0.059 RESID 23 (C): CB 32.482 32.482 30.018 2.464 RESID 23 (C): H 7.886 7.886 8.249 -0.363 RESID 24 (G): N 112.961 112.961 110.435 2.526 RESID 24 (G): C 173.369 173.369 174.274 -0.905 RESID 24 (G): CA 46.152 46.152 44.847 1.305 RESID 24 (G): H 7.958 7.958 8.384 -0.426 RESID 25 (V): N 123.968 123.968 120.926 3.042 RESID 25 (V): HA 3.979 3.979 3.919 0.060 RESID 25 (V): C 173.934 173.934 174.262 -0.328 RESID 25 (V): CA 63.136 63.136 61.687 1.449 RESID 25 (V): CB 31.959 31.959 33.151 -1.192 RESID 25 (V): H 8.348 8.348 7.206 1.142 RESID 26 (R): N 125.641 125.641 125.348 0.293 RESID 26 (R): HA 5.260 5.260 4.695 0.565 RESID 26 (R): C 177.008 177.008 175.494 1.514 RESID 26 (R): CA 53.328 53.328 53.735 -0.407 RESID 26 (R): CB 29.323 29.323 31.316 -1.993 RESID 26 (R): H 8.379 8.379 8.328 0.051 RESID 27 (Y): N 117.706 117.706 118.306 -0.600 RESID 27 (Y): HA 6.693 6.693 5.084 1.609 RESID 27 (Y): C 175.404 175.404 176.159 -0.755 RESID 27 (Y): CA 55.476 55.476 54.179 1.297 RESID 27 (Y): CB 41.903 41.903 39.824 2.079 RESID 27 (Y): H 8.631 8.631 8.212 0.419 RESID 28 (C): N 118.515 118.515 115.828 2.687 RESID 28 (C): HA 4.905 4.905 5.093 -0.188 RESID 28 (C): C 176.186 176.186 175.078 1.108 RESID 28 (C): CA 58.614 58.614 57.865 0.748 RESID 28 (C): CB 34.827 34.827 28.005 6.822 RESID 28 (C): H 8.817 8.817 8.468 0.349 RESID 29 (S): N 114.067 114.067 112.578 1.489 RESID 29 (S): HA 4.877 4.877 4.318 0.559 RESID 29 (S): C 178.077 178.077 173.350 4.727 RESID 29 (S): CA 57.260 57.260 57.441 -0.182 RESID 29 (S): CB 65.051 65.051 64.294 0.757 RESID 29 (S): H 7.400 7.400 7.370 0.030 RESID 30 (L): HA 4.039 4.039 4.163 -0.124 RESID 30 (L): C 178.077 178.077 177.391 0.686 RESID 30 (L): CA 57.451 57.451 57.227 0.224 RESID 30 (L): CB 41.229 41.229 41.555 -0.326 RESID 30 (L): H 6.951 6.951 8.504 -1.553 RESID 31 (K): N 118.534 118.534 118.472 0.062 RESID 31 (K): HA 3.790 3.790 4.001 -0.211 RESID 31 (K): C 179.162 179.162 177.244 1.918 RESID 31 (K): CA 59.867 59.867 58.819 1.048 RESID 31 (K): CB 31.907 31.907 31.474 0.433 RESID 31 (K): H 8.030 8.030 8.326 -0.296 RESID 32 (C): N 118.700 118.700 115.652 3.048 RESID 32 (C): HA 3.985 3.985 4.606 -0.621 RESID 32 (C): C 176.766 176.766 177.003 -0.237 RESID 32 (C): CA 65.679 65.679 59.661 6.018 RESID 32 (C): CB 29.549 29.549 27.199 2.350 RESID 32 (C): H 7.424 7.424 7.628 -0.204 RESID 33 (Y): N 118.151 118.151 123.657 -5.506 RESID 33 (Y): HA 3.110 3.110 3.517 -0.407 RESID 33 (Y): C 178.549 178.549 176.080 2.469 RESID 33 (Y): CA 61.187 61.187 58.724 2.463 RESID 33 (Y): CB 38.846 38.846 37.812 1.034 RESID 33 (Y): H 7.918 7.918 7.848 0.070 RESID 34 (K): N 114.631 114.631 118.270 -3.639 RESID 34 (K): HA 3.922 3.922 4.304 -0.382 RESID 34 (K): C 174.991 174.991 175.388 -0.397 RESID 34 (K): CA 55.951 55.951 55.691 0.260 RESID 34 (K): CB 32.145 32.145 30.953 1.192 RESID 34 (K): H 7.939 7.939 7.605 0.334 RESID 35 (D): N 121.194 121.194 120.625 0.569 RESID 35 (D): HA 4.294 4.294 4.685 -0.391 RESID 35 (D): C 175.480 175.480 175.016 0.464 RESID 35 (D): CA 54.339 54.339 53.378 0.961 RESID 35 (D): CB 40.361 40.361 43.334 -2.974 RESID 35 (D): H 7.115 7.115 7.974 -0.859 RESID 36 (A): N 130.311 130.311 125.955 4.356 RESID 36 (A): HA 3.887 3.887 4.905 -1.018 RESID 36 (A): C 177.717 177.717 176.323 1.394 RESID 36 (A): CA 53.526 53.526 51.653 1.873 RESID 36 (A): CB 18.711 18.711 19.096 -0.385 RESID 36 (A): H 8.073 8.073 8.539 -0.466 RESID 37 (A): N 117.133 117.133 122.414 -5.281 RESID 37 (A): HA 4.086 4.086 4.442 -0.356 RESID 37 (A): C 178.989 178.989 178.399 0.590 RESID 37 (A): CA 53.211 53.211 53.368 -0.157 RESID 37 (A): CB 19.147 19.147 20.433 -1.286 RESID 37 (A): H 7.839 7.839 8.899 -1.060 RESID 38 (K): N 114.127 114.127 116.588 -2.461 RESID 38 (K): HA 4.295 4.295 4.517 -0.222 RESID 38 (K): C 175.690 175.690 176.690 -1.000 RESID 38 (K): CA 56.203 56.203 56.692 -0.489 RESID 38 (K): CB 36.148 36.148 34.751 1.397 RESID 38 (K): H 7.292 7.292 9.154 -1.862 RESID 39 (H): N 122.110 122.110 122.086 0.024 RESID 39 (H): HA 4.763 4.763 4.454 0.309 RESID 39 (H): C 171.783 171.783 173.614 -1.831 RESID 39 (H): CA 52.635 52.635 55.896 -3.261 RESID 39 (H): CB 27.629 27.629 29.944 -2.315 RESID 39 (H): H 8.393 8.393 8.453 -0.060 RESID 40 (V): N 123.393 123.393 126.649 -3.256 RESID 40 (V): HA 3.747 3.747 4.212 -0.465 RESID 40 (V): C 175.292 175.292 175.248 0.044 RESID 40 (V): CA 61.164 61.164 61.182 -0.018 RESID 40 (V): CB 34.132 34.132 33.528 0.604 RESID 40 (V): H 7.811 7.811 8.236 -0.425 RESID 41 (H): N 125.669 125.669 124.735 0.934 RESID 41 (H): HA 4.878 4.878 4.716 0.162 RESID 41 (H): C 174.640 174.640 174.145 0.495 RESID 41 (H): CA 52.900 52.900 55.382 -2.482 RESID 41 (H): CB 30.067 30.067 31.370 -1.303 RESID 41 (H): H 8.512 8.512 8.479 0.033 RESID 42 (K): N 123.564 123.564 125.957 -2.393 RESID 42 (K): C 176.739 176.739 175.778 0.961 RESID 42 (K): CA 56.320 56.320 55.153 1.167 RESID 42 (K): CB 33.229 33.229 35.145 -1.916 RESID 42 (K): H 8.668 8.668 8.523 0.145 RESID 43 (E): N 122.633 122.633 121.296 1.337 RESID 43 (E): HA 4.110 4.110 4.156 -0.046 RESID 43 (E): C 176.569 176.569 177.045 -0.476 RESID 43 (E): CA 57.097 57.097 57.256 -0.159 RESID 43 (E): CB 29.948 29.948 29.298 0.650 RESID 43 (E): H 8.590 8.590 8.665 -0.075 RESID 44 (S): N 115.147 115.147 113.537 1.610 RESID 44 (S): HA 4.268 4.268 4.101 0.167 RESID 44 (S): C 174.336 174.336 175.184 -0.848 RESID 44 (S): CA 58.348 58.348 60.844 -2.496 RESID 44 (S): CB 63.724 63.724 61.849 1.875 RESID 44 (S): H 8.105 8.105 8.588 -0.483 RESID 45 (E): N 122.849 122.849 122.061 0.788 RESID 45 (E): HA 4.163 4.163 4.461 -0.298 RESID 45 (E): C 175.304 175.304 176.411 -1.107 RESID 45 (E): CA 56.412 56.412 56.980 -0.568 RESID 45 (E): CB 30.130 30.130 30.457 -0.327 RESID 45 (E): H 8.183 8.183 8.120 0.063 N HA C CA CB H RESID 1 (M): ----- -0.800 ----- 2.498 -1.059 ----- RESID 2 (V): ----- ----- 0.275 -8.035 2.732 ----- RESID 3 (S): 1.236 -0.270 2.123 4.372 ----- -0.083 RESID 4 (S): 1.568 0.006 0.567 -0.271 0.842 -0.099 RESID 5 (A): 3.177 -0.182 0.838 0.700 -0.866 0.328 RESID 6 (V): -0.729 -0.375 1.104 0.542 -2.125 -0.261 RESID 7 (K): -1.195 -0.467 -0.477 1.272 0.131 -0.228 RESID 8 (C): -1.178 -0.751 1.056 -0.062 4.254 -0.266 RESID 9 (G): 2.407 ----- -2.130 0.254 ----- 0.538 RESID 10 (I): 4.518 -0.208 0.737 0.816 -1.126 1.697 RESID 11 (C): 5.014 -0.235 1.515 1.259 1.660 0.827 RESID 12 (R): -3.713 0.100 -0.713 1.068 0.222 -1.294 RESID 13 (G): 3.975 ----- -0.691 -1.599 ----- 0.828 RESID 14 (V): -2.305 -0.683 0.713 2.486 0.119 -0.470 RESID 15 (D): 1.587 -0.397 -0.601 0.246 -0.534 -0.196 RESID 16 (G): 2.272 ----- -1.709 2.094 ----- -0.114 RESID 17 (K): -1.794 -0.311 -1.757 -1.093 0.574 -0.489 RESID 18 (Y): 0.547 -0.354 0.033 -1.351 -3.170 -0.389 RESID 19 (K): -1.541 0.241 1.669 0.563 -0.097 -0.027 RESID 20 (C): 6.326 -0.106 2.151 1.644 4.060 0.793 RESID 21 (P): ----- 0.052 -0.174 -0.301 0.655 ----- RESID 22 (K): 1.316 -0.079 -0.911 -0.035 1.088 0.132 RESID 23 (C): 1.802 0.207 0.193 -0.059 2.464 -0.363 RESID 24 (G): 2.526 ----- -0.905 1.305 ----- -0.426 RESID 25 (V): 3.042 0.060 -0.328 1.449 -1.192 1.142 RESID 26 (R): 0.293 0.565 1.514 -0.407 -1.993 0.051 RESID 27 (Y): -0.600 1.609 -0.755 1.297 2.079 0.419 RESID 28 (C): 2.687 -0.188 1.108 0.748 6.822 0.349 RESID 29 (S): 1.489 0.559 4.727 -0.182 0.757 0.030 RESID 30 (L): ----- -0.124 0.686 0.224 -0.326 -1.553 RESID 31 (K): 0.062 -0.211 1.918 1.048 0.433 -0.296 RESID 32 (C): 3.048 -0.621 -0.237 6.018 2.350 -0.204 RESID 33 (Y): -5.506 -0.407 2.469 2.463 1.034 0.070 RESID 34 (K): -3.639 -0.382 -0.397 0.260 1.192 0.334 RESID 35 (D): 0.569 -0.391 0.464 0.961 -2.974 -0.859 RESID 36 (A): 4.356 -1.018 1.394 1.873 -0.385 -0.466 RESID 37 (A): -5.281 -0.356 0.590 -0.157 -1.286 -1.060 RESID 38 (K): -2.461 -0.222 -1.000 -0.489 1.397 -1.862 RESID 39 (H): 0.024 0.309 -1.831 -3.261 -2.315 -0.060 RESID 40 (V): -3.256 -0.465 0.044 -0.018 0.604 -0.425 RESID 41 (H): 0.934 0.162 0.495 -2.482 -1.303 0.033 RESID 42 (K): -2.393 ----- 0.961 1.167 -1.916 0.145 RESID 43 (E): 1.337 -0.046 -0.476 -0.159 0.650 -0.075 RESID 44 (S): 1.610 0.167 -0.848 -2.496 1.875 -0.483 RESID 45 (E): 0.788 -0.298 -1.107 -0.568 -0.327 0.063 DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 41 Average Difference: -0.559 +/- 2.753 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 48 Average Difference: 0.179 +/- 0.471 ppm DATA CS_STAT_INFO C RMS: 1.346 ppm Count: 44 Average Difference: -0.279 +/- 1.332 ppm DATA CS_STAT_INFO CA RMS: 2.056 ppm Count: 46 Average Difference: -0.337 +/- 2.050 ppm DATA CS_STAT_INFO CB RMS: 2.004 ppm Count: 41 Average Difference: -0.378 +/- 1.993 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 42 Average Difference: 0.102 +/- 0.662 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID -1 (P): HA 4.293 4.293 4.258 0.035 RESID -1 (P): CA 63.002 63.002 64.007 -1.005 RESID -1 (P): CB 32.218 32.218 31.967 0.251 RESID 1 (M): HA 3.967 3.967 4.219 -0.252 RESID 1 (M): CA 57.335 57.335 56.300 1.035 RESID 1 (M): CB 34.180 34.180 32.971 1.209 RESID 2 (V): C 175.654 175.654 177.135 -1.481 RESID 2 (V): CA 55.183 55.183 62.336 -7.153 RESID 2 (V): CB 33.173 33.173 31.923 1.250 RESID 3 (S): N 121.996 121.996 115.792 6.204 RESID 3 (S): HA 4.323 4.323 4.125 0.198 RESID 3 (S): C 176.021 176.021 175.027 0.994 RESID 3 (S): CA 62.208 62.208 60.750 1.458 RESID 3 (S): H 8.103 8.103 8.720 -0.617 RESID 4 (S): N 119.715 119.715 117.662 2.053 RESID 4 (S): HA 4.317 4.317 4.394 -0.077 RESID 4 (S): C 174.010 174.010 175.072 -1.062 RESID 4 (S): CA 58.177 58.177 59.712 -1.535 RESID 4 (S): CB 63.763 63.763 63.777 -0.014 RESID 4 (S): H 8.298 8.298 7.891 0.407 RESID 5 (A): N 126.016 126.016 122.967 3.049 RESID 5 (A): HA 4.169 4.169 4.522 -0.353 RESID 5 (A): C 177.297 177.297 176.567 0.730 RESID 5 (A): CA 52.384 52.384 51.647 0.737 RESID 5 (A): CB 19.106 19.106 20.171 -1.065 RESID 5 (A): H 8.119 8.119 7.515 0.604 RESID 6 (V): N 119.174 119.174 119.788 -0.614 RESID 6 (V): HA 3.948 3.948 4.275 -0.327 RESID 6 (V): C 175.743 175.743 174.829 0.914 RESID 6 (V): CA 61.668 61.668 61.052 0.616 RESID 6 (V): CB 32.841 32.841 35.797 -2.956 RESID 6 (V): H 7.861 7.861 8.291 -0.430 RESID 7 (K): N 123.999 123.999 125.247 -1.248 RESID 7 (K): HA 4.167 4.167 4.671 -0.504 RESID 7 (K): C 175.665 175.665 176.051 -0.386 RESID 7 (K): CA 55.290 55.290 54.121 1.169 RESID 7 (K): CB 33.541 33.541 33.748 -0.207 RESID 7 (K): H 8.054 8.054 8.266 -0.212 RESID 8 (C): N 121.428 121.428 122.498 -1.070 RESID 8 (C): HA 3.643 3.643 4.449 -0.806 RESID 8 (C): C 177.383 177.383 176.300 1.083 RESID 8 (C): CA 59.766 59.766 59.540 0.226 RESID 8 (C): CB 30.909 30.909 26.500 4.409 RESID 8 (C): H 8.539 8.539 8.863 -0.324 RESID 9 (G): N 118.862 118.862 116.917 1.945 RESID 9 (G): C 172.770 172.770 174.017 -1.247 RESID 9 (G): CA 46.144 46.144 45.669 0.475 RESID 9 (G): H 9.365 9.365 9.072 0.293 RESID 10 (I): N 122.885 122.885 117.727 5.158 RESID 10 (I): HA 3.982 3.982 4.165 -0.183 RESID 10 (I): C 175.980 175.980 175.574 0.406 RESID 10 (I): CA 63.056 63.056 62.440 0.616 RESID 10 (I): CB 37.944 37.944 40.097 -2.153 RESID 10 (I): H 8.972 8.972 7.305 1.667 RESID 11 (C): N 118.245 118.245 113.576 4.669 RESID 11 (C): HA 4.649 4.649 4.739 -0.090 RESID 11 (C): C 176.780 176.780 175.172 1.608 RESID 11 (C): CA 59.094 59.094 57.563 1.531 RESID 11 (C): CB 31.972 31.972 29.226 2.747 RESID 11 (C): H 8.466 8.466 7.655 0.811 RESID 12 (R): N 116.067 116.067 119.486 -3.419 RESID 12 (R): HA 4.216 4.216 4.130 0.086 RESID 12 (R): C 175.637 175.637 176.335 -0.698 RESID 12 (R): CA 57.960 57.960 57.143 0.817 RESID 12 (R): CB 27.104 27.104 27.193 -0.089 RESID 12 (R): H 7.255 7.255 8.262 -1.007 RESID 13 (G): N 109.951 109.951 105.910 4.041 RESID 13 (G): C 173.169 173.169 173.568 -0.399 RESID 13 (G): CA 44.304 44.304 45.829 -1.525 RESID 13 (G): H 8.795 8.795 7.920 0.875 RESID 14 (V): N 113.644 113.644 116.725 -3.081 RESID 14 (V): HA 4.044 4.044 4.689 -0.645 RESID 14 (V): C 174.970 174.970 174.520 0.450 RESID 14 (V): CA 61.231 61.231 58.794 2.437 RESID 14 (V): CB 33.838 33.838 33.643 0.195 RESID 14 (V): H 7.266 7.266 7.722 -0.456 RESID 15 (D): N 119.913 119.913 118.795 1.118 RESID 15 (D): HA 4.231 4.231 4.692 -0.461 RESID 15 (D): C 176.279 176.279 176.889 -0.610 RESID 15 (D): CA 55.023 55.023 54.724 0.298 RESID 15 (D): CB 39.947 39.947 40.926 -0.979 RESID 15 (D): H 8.223 8.223 8.379 -0.156 RESID 16 (G): N 109.534 109.534 107.254 2.280 RESID 16 (G): C 173.120 173.120 175.100 -1.980 RESID 16 (G): CA 46.096 46.096 44.058 2.038 RESID 16 (G): H 8.617 8.617 8.628 -0.011 RESID 17 (K): N 121.534 121.534 123.015 -1.481 RESID 17 (K): HA 3.645 3.645 3.964 -0.319 RESID 17 (K): C 175.029 175.029 177.212 -2.183 RESID 17 (K): CA 57.511 57.511 58.630 -1.119 RESID 17 (K): CB 33.144 33.144 32.576 0.568 RESID 17 (K): H 7.318 7.318 7.837 -0.519 RESID 18 (Y): N 119.391 119.391 120.203 -0.812 RESID 18 (Y): HA 4.452 4.452 4.582 -0.130 RESID 18 (Y): C 174.241 174.241 174.870 -0.629 RESID 18 (Y): CA 55.548 55.548 58.031 -2.483 RESID 18 (Y): CB 38.496 38.496 40.315 -1.819 RESID 18 (Y): H 7.661 7.661 8.116 -0.455 RESID 19 (K): N 120.140 120.140 122.477 -2.337 RESID 19 (K): HA 4.941 4.941 4.565 0.376 RESID 19 (K): C 176.321 176.321 174.452 1.869 RESID 19 (K): CA 54.564 54.564 54.129 0.435 RESID 19 (K): CB 36.018 36.018 35.815 0.203 RESID 19 (K): H 8.395 8.395 8.228 0.167 RESID 20 (C): N 131.127 131.127 125.215 5.912 RESID 20 (C): HA 4.931 4.931 4.946 -0.015 RESID 20 (C): C 176.321 176.321 174.126 2.195 RESID 20 (C): CA 57.292 57.292 55.661 1.631 RESID 20 (C): CB 30.866 30.866 26.573 4.293 RESID 20 (C): H 9.391 9.391 8.594 0.797 RESID 21 (P): HA 4.400 4.400 4.325 0.075 RESID 21 (P): C 176.764 176.764 177.055 -0.291 RESID 21 (P): CA 64.435 64.435 64.760 -0.325 RESID 21 (P): CB 32.325 32.325 31.626 0.699 RESID 22 (K): N 120.217 120.217 118.847 1.370 RESID 22 (K): HA 4.198 4.198 4.224 -0.026 RESID 22 (K): C 176.798 176.798 177.859 -1.061 RESID 22 (K): CA 57.627 57.627 57.873 -0.246 RESID 22 (K): CB 33.262 33.262 32.160 1.102 RESID 22 (K): H 8.550 8.550 8.725 -0.175 RESID 23 (C): N 115.450 115.450 113.603 1.847 RESID 23 (C): HA 4.987 4.987 4.950 0.037 RESID 23 (C): C 176.434 176.434 176.338 0.096 RESID 23 (C): CA 58.155 58.155 58.586 -0.431 RESID 23 (C): CB 32.482 32.482 30.607 1.875 RESID 23 (C): H 7.886 7.886 8.338 -0.452 RESID 24 (G): N 112.961 112.961 110.917 2.044 RESID 24 (G): C 173.369 173.369 173.593 -0.224 RESID 24 (G): CA 46.152 46.152 44.876 1.276 RESID 24 (G): H 7.958 7.958 8.438 -0.480 RESID 25 (V): N 123.968 123.968 119.275 4.693 RESID 25 (V): HA 3.979 3.979 4.093 -0.114 RESID 25 (V): C 173.934 173.934 174.290 -0.356 RESID 25 (V): CA 63.136 63.136 61.163 1.973 RESID 25 (V): CB 31.959 31.959 33.111 -1.152 RESID 25 (V): H 8.348 8.348 7.278 1.070 RESID 26 (R): N 125.641 125.641 124.945 0.696 RESID 26 (R): HA 5.260 5.260 4.820 0.440 RESID 26 (R): C 177.008 177.008 175.434 1.574 RESID 26 (R): CA 53.328 53.328 53.659 -0.331 RESID 26 (R): CB 29.323 29.323 31.216 -1.893 RESID 26 (R): H 8.379 8.379 8.466 -0.087 RESID 27 (Y): N 117.706 117.706 118.979 -1.273 RESID 27 (Y): HA 6.693 6.693 5.068 1.625 RESID 27 (Y): C 175.404 175.404 176.339 -0.935 RESID 27 (Y): CA 55.476 55.476 54.100 1.376 RESID 27 (Y): CB 41.903 41.903 39.560 2.343 RESID 27 (Y): H 8.631 8.631 8.465 0.166 RESID 28 (C): N 118.515 118.515 116.213 2.302 RESID 28 (C): HA 4.905 4.905 4.931 -0.026 RESID 28 (C): C 176.186 176.186 175.039 1.147 RESID 28 (C): CA 58.614 58.614 58.898 -0.284 RESID 28 (C): CB 34.827 34.827 28.008 6.819 RESID 28 (C): H 8.817 8.817 8.394 0.423 RESID 29 (S): N 114.067 114.067 111.982 2.085 RESID 29 (S): HA 4.877 4.877 4.227 0.650 RESID 29 (S): C 178.077 178.077 173.546 4.531 RESID 29 (S): CA 57.260 57.260 57.220 0.040 RESID 29 (S): CB 65.051 65.051 64.778 0.273 RESID 29 (S): H 7.400 7.400 7.419 -0.019 RESID 30 (L): HA 4.039 4.039 4.081 -0.042 RESID 30 (L): C 178.077 178.077 177.165 0.912 RESID 30 (L): CA 57.451 57.451 57.505 -0.055 RESID 30 (L): CB 41.229 41.229 41.538 -0.309 RESID 30 (L): H 6.951 6.951 8.254 -1.303 RESID 31 (K): N 118.534 118.534 117.859 0.675 RESID 31 (K): HA 3.790 3.790 3.972 -0.182 RESID 31 (K): C 179.162 179.162 177.262 1.900 RESID 31 (K): CA 59.867 59.867 58.670 1.197 RESID 31 (K): CB 31.907 31.907 31.327 0.580 RESID 31 (K): H 8.030 8.030 8.329 -0.299 RESID 32 (C): N 118.700 118.700 115.991 2.709 RESID 32 (C): HA 3.985 3.985 4.478 -0.493 RESID 32 (C): C 176.766 176.766 176.995 -0.229 RESID 32 (C): CA 65.679 65.679 60.163 5.516 RESID 32 (C): CB 29.549 29.549 27.011 2.538 RESID 32 (C): H 7.424 7.424 7.581 -0.157 RESID 33 (Y): N 118.151 118.151 123.162 -5.011 RESID 33 (Y): HA 3.110 3.110 3.166 -0.056 RESID 33 (Y): C 178.549 178.549 175.812 2.737 RESID 33 (Y): CA 61.187 61.187 58.524 2.663 RESID 33 (Y): CB 38.846 38.846 37.609 1.237 RESID 33 (Y): H 7.918 7.918 7.621 0.297 RESID 34 (K): N 114.631 114.631 117.726 -3.095 RESID 34 (K): HA 3.922 3.922 4.181 -0.259 RESID 34 (K): C 174.991 174.991 175.452 -0.461 RESID 34 (K): CA 55.951 55.951 55.481 0.470 RESID 34 (K): CB 32.145 32.145 30.991 1.154 RESID 34 (K): H 7.939 7.939 7.732 0.207 RESID 35 (D): N 121.194 121.194 119.955 1.239 RESID 35 (D): HA 4.294 4.294 4.678 -0.384 RESID 35 (D): C 175.480 175.480 175.036 0.444 RESID 35 (D): CA 54.339 54.339 53.359 0.980 RESID 35 (D): CB 40.361 40.361 43.484 -3.123 RESID 35 (D): H 7.115 7.115 7.831 -0.716 RESID 36 (A): N 130.311 130.311 126.380 3.931 RESID 36 (A): HA 3.887 3.887 4.752 -0.865 RESID 36 (A): C 177.717 177.717 176.345 1.372 RESID 36 (A): CA 53.526 53.526 51.499 2.027 RESID 36 (A): CB 18.711 18.711 18.686 0.025 RESID 36 (A): H 8.073 8.073 8.616 -0.543 RESID 37 (A): N 117.133 117.133 122.340 -5.207 RESID 37 (A): HA 4.086 4.086 4.449 -0.363 RESID 37 (A): C 178.989 178.989 178.357 0.632 RESID 37 (A): CA 53.211 53.211 53.331 -0.121 RESID 37 (A): CB 19.147 19.147 20.442 -1.295 RESID 37 (A): H 7.839 7.839 8.939 -1.100 RESID 38 (K): N 114.127 114.127 116.720 -2.593 RESID 38 (K): HA 4.295 4.295 4.512 -0.217 RESID 38 (K): C 175.690 175.690 176.864 -1.174 RESID 38 (K): CA 56.203 56.203 56.770 -0.567 RESID 38 (K): CB 36.148 36.148 34.654 1.494 RESID 38 (K): H 7.292 7.292 9.208 -1.916 RESID 39 (H): N 122.110 122.110 122.683 -0.573 RESID 39 (H): HA 4.763 4.763 4.449 0.314 RESID 39 (H): C 171.783 171.783 173.606 -1.823 RESID 39 (H): CA 52.635 52.635 55.971 -3.336 RESID 39 (H): CB 27.629 27.629 29.572 -1.943 RESID 39 (H): H 8.393 8.393 8.529 -0.136 RESID 40 (V): N 123.393 123.393 127.205 -3.812 RESID 40 (V): HA 3.747 3.747 4.160 -0.413 RESID 40 (V): C 175.292 175.292 175.524 -0.232 RESID 40 (V): CA 61.164 61.164 61.969 -0.805 RESID 40 (V): CB 34.132 34.132 33.314 0.818 RESID 40 (V): H 7.811 7.811 8.027 -0.216 RESID 41 (H): N 125.669 125.669 126.700 -1.031 RESID 41 (H): HA 4.878 4.878 4.637 0.241 RESID 41 (H): C 174.640 174.640 175.370 -0.730 RESID 41 (H): CA 52.900 52.900 54.997 -2.097 RESID 41 (H): CB 30.067 30.067 30.605 -0.538 RESID 41 (H): H 8.512 8.512 8.580 -0.068 RESID 42 (K): N 123.564 123.564 119.709 3.855 RESID 42 (K): C 176.739 176.739 175.471 1.268 RESID 42 (K): CA 56.320 56.320 58.213 -1.893 RESID 42 (K): CB 33.229 33.229 31.820 1.409 RESID 42 (K): H 8.668 8.668 8.235 0.433 RESID 43 (E): N 122.633 122.633 120.081 2.552 RESID 43 (E): HA 4.110 4.110 4.660 -0.550 RESID 43 (E): C 176.569 176.569 174.634 1.935 RESID 43 (E): CA 57.097 57.097 55.816 1.281 RESID 43 (E): CB 29.948 29.948 31.475 -1.527 RESID 43 (E): H 8.590 8.590 8.078 0.512 RESID 44 (S): N 115.147 115.147 119.795 -4.648 RESID 44 (S): HA 4.268 4.268 4.808 -0.540 RESID 44 (S): C 174.336 174.336 173.723 0.613 RESID 44 (S): CA 58.348 58.348 58.108 0.240 RESID 44 (S): CB 63.724 63.724 63.900 -0.176 RESID 44 (S): H 8.105 8.105 8.392 -0.287 RESID 45 (E): N 122.849 122.849 122.612 0.237 RESID 45 (E): HA 4.163 4.163 4.348 -0.185 RESID 45 (E): C 175.304 175.304 176.277 -0.973 RESID 45 (E): CA 56.412 56.412 57.434 -1.022 RESID 45 (E): CB 30.130 30.130 30.121 0.009 RESID 45 (E): H 8.183 8.183 8.609 -0.426 N HA C CA CB H RESID 1 (M): ----- -0.252 ----- 1.035 1.209 ----- RESID 2 (V): ----- ----- -1.481 -7.153 1.250 ----- RESID 3 (S): 6.204 0.198 0.994 1.458 ----- -0.617 RESID 4 (S): 2.053 -0.077 -1.062 -1.535 -0.014 0.407 RESID 5 (A): 3.049 -0.353 0.730 0.737 -1.065 0.604 RESID 6 (V): -0.614 -0.327 0.914 0.616 -2.956 -0.430 RESID 7 (K): -1.248 -0.504 -0.386 1.169 -0.207 -0.212 RESID 8 (C): -1.070 -0.806 1.083 0.226 4.409 -0.324 RESID 9 (G): 1.945 ----- -1.247 0.475 ----- 0.293 RESID 10 (I): 5.158 -0.183 0.406 0.616 -2.153 1.667 RESID 11 (C): 4.669 -0.090 1.608 1.531 2.747 0.811 RESID 12 (R): -3.419 0.086 -0.698 0.817 -0.089 -1.007 RESID 13 (G): 4.041 ----- -0.399 -1.525 ----- 0.875 RESID 14 (V): -3.081 -0.645 0.450 2.437 0.195 -0.456 RESID 15 (D): 1.118 -0.461 -0.610 0.298 -0.979 -0.156 RESID 16 (G): 2.280 ----- -1.980 2.038 ----- -0.011 RESID 17 (K): -1.481 -0.319 -2.183 -1.119 0.568 -0.519 RESID 18 (Y): -0.812 -0.130 -0.629 -2.483 -1.819 -0.455 RESID 19 (K): -2.337 0.376 1.869 0.435 0.203 0.167 RESID 20 (C): 5.912 -0.015 2.195 1.631 4.293 0.797 RESID 21 (P): ----- 0.075 -0.291 -0.325 0.699 ----- RESID 22 (K): 1.370 -0.026 -1.061 -0.246 1.102 -0.175 RESID 23 (C): 1.847 0.037 0.096 -0.431 1.875 -0.452 RESID 24 (G): 2.044 ----- -0.224 1.276 ----- -0.480 RESID 25 (V): 4.693 -0.114 -0.356 1.973 -1.152 1.070 RESID 26 (R): 0.696 0.440 1.574 -0.331 -1.893 -0.087 RESID 27 (Y): -1.273 1.625 -0.935 1.376 2.343 0.166 RESID 28 (C): 2.302 -0.026 1.147 -0.284 6.819 0.423 RESID 29 (S): 2.085 0.650 4.531 0.040 0.273 -0.019 RESID 30 (L): ----- -0.042 0.912 -0.055 -0.309 -1.303 RESID 31 (K): 0.675 -0.182 1.900 1.197 0.580 -0.299 RESID 32 (C): 2.709 -0.493 -0.229 5.516 2.538 -0.157 RESID 33 (Y): -5.011 -0.056 2.737 2.663 1.237 0.297 RESID 34 (K): -3.095 -0.259 -0.461 0.470 1.154 0.207 RESID 35 (D): 1.239 -0.384 0.444 0.980 -3.123 -0.716 RESID 36 (A): 3.931 -0.865 1.372 2.027 0.025 -0.543 RESID 37 (A): -5.207 -0.363 0.632 -0.121 -1.295 -1.100 RESID 38 (K): -2.593 -0.217 -1.174 -0.567 1.494 -1.916 RESID 39 (H): -0.573 0.314 -1.823 -3.336 -1.943 -0.136 RESID 40 (V): -3.812 -0.413 -0.232 -0.805 0.818 -0.216 RESID 41 (H): -1.031 0.241 -0.730 -2.097 -0.538 -0.068 RESID 42 (K): 3.855 ----- 1.268 -1.893 1.409 0.433 RESID 43 (E): 2.552 -0.550 1.935 1.281 -1.527 0.512 RESID 44 (S): -4.648 -0.540 0.613 0.240 -0.176 -0.287 RESID 45 (E): 0.237 -0.185 -0.973 -1.022 0.009 -0.426 DATA CS_STAT_INFO N RMS: 3.084 ppm Count: 41 Average Difference: -0.619 +/- 3.059 ppm DATA CS_STAT_INFO HA RMS: 0.488 ppm Count: 48 Average Difference: 0.151 +/- 0.469 ppm DATA CS_STAT_INFO C RMS: 1.375 ppm Count: 44 Average Difference: -0.233 +/- 1.371 ppm DATA CS_STAT_INFO CA RMS: 1.874 ppm Count: 46 Average Difference: -0.179 +/- 1.886 ppm DATA CS_STAT_INFO CB RMS: 1.990 ppm Count: 41 Average Difference: -0.397 +/- 1.975 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 42 Average Difference: 0.091 +/- 0.659 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID -1 (P): HA 4.293 4.293 4.542 -0.249 RESID -1 (P): CA 63.002 63.002 63.063 -0.061 RESID -1 (P): CB 32.218 32.218 30.541 1.677 RESID 1 (M): HA 3.967 3.967 4.630 -0.663 RESID 1 (M): CA 57.335 57.335 54.767 2.568 RESID 1 (M): CB 34.180 34.180 33.481 0.699 RESID 2 (V): C 175.654 175.654 174.906 0.748 RESID 2 (V): CA 55.183 55.183 60.875 -5.692 RESID 2 (V): CB 33.173 33.173 32.055 1.118 RESID 3 (S): N 121.996 121.996 115.044 6.952 RESID 3 (S): HA 4.323 4.323 4.151 0.172 RESID 3 (S): C 176.021 176.021 174.676 1.345 RESID 3 (S): CA 62.208 62.208 59.568 2.640 RESID 3 (S): H 8.103 8.103 7.817 0.286 RESID 4 (S): N 119.715 119.715 115.010 4.705 RESID 4 (S): HA 4.317 4.317 4.383 -0.066 RESID 4 (S): C 174.010 174.010 174.597 -0.587 RESID 4 (S): CA 58.177 58.177 59.261 -1.084 RESID 4 (S): CB 63.763 63.763 63.453 0.310 RESID 4 (S): H 8.298 8.298 8.365 -0.067 RESID 5 (A): N 126.016 126.016 124.500 1.516 RESID 5 (A): HA 4.169 4.169 4.609 -0.440 RESID 5 (A): C 177.297 177.297 175.613 1.684 RESID 5 (A): CA 52.384 52.384 51.565 0.820 RESID 5 (A): CB 19.106 19.106 20.533 -1.427 RESID 5 (A): H 8.119 8.119 7.691 0.427 RESID 6 (V): N 119.174 119.174 119.502 -0.328 RESID 6 (V): HA 3.948 3.948 4.389 -0.441 RESID 6 (V): C 175.743 175.743 174.776 0.967 RESID 6 (V): CA 61.668 61.668 59.915 1.753 RESID 6 (V): CB 32.841 32.841 35.272 -2.431 RESID 6 (V): H 7.861 7.861 8.227 -0.366 RESID 7 (K): N 123.999 123.999 124.371 -0.372 RESID 7 (K): HA 4.167 4.167 4.726 -0.559 RESID 7 (K): C 175.665 175.665 176.192 -0.527 RESID 7 (K): CA 55.290 55.290 54.047 1.243 RESID 7 (K): CB 33.541 33.541 33.241 0.300 RESID 7 (K): H 8.054 8.054 8.296 -0.242 RESID 8 (C): N 121.428 121.428 121.621 -0.193 RESID 8 (C): HA 3.643 3.643 4.391 -0.748 RESID 8 (C): C 177.383 177.383 175.809 1.574 RESID 8 (C): CA 59.766 59.766 60.031 -0.265 RESID 8 (C): CB 30.909 30.909 27.246 3.663 RESID 8 (C): H 8.539 8.539 8.886 -0.347 RESID 9 (G): N 118.862 118.862 115.814 3.048 RESID 9 (G): C 172.770 172.770 174.549 -1.779 RESID 9 (G): CA 46.144 46.144 45.650 0.494 RESID 9 (G): H 9.365 9.365 8.955 0.410 RESID 10 (I): N 122.885 122.885 117.973 4.912 RESID 10 (I): HA 3.982 3.982 4.176 -0.194 RESID 10 (I): C 175.980 175.980 175.234 0.746 RESID 10 (I): CA 63.056 63.056 62.600 0.456 RESID 10 (I): CB 37.944 37.944 39.298 -1.354 RESID 10 (I): H 8.972 8.972 7.328 1.644 RESID 11 (C): N 118.245 118.245 113.138 5.107 RESID 11 (C): HA 4.649 4.649 4.809 -0.160 RESID 11 (C): C 176.780 176.780 175.012 1.768 RESID 11 (C): CA 59.094 59.094 57.747 1.347 RESID 11 (C): CB 31.972 31.972 29.695 2.277 RESID 11 (C): H 8.466 8.466 7.629 0.837 RESID 12 (R): N 116.067 116.067 119.324 -3.257 RESID 12 (R): HA 4.216 4.216 4.145 0.071 RESID 12 (R): C 175.637 175.637 176.500 -0.863 RESID 12 (R): CA 57.960 57.960 56.880 1.080 RESID 12 (R): CB 27.104 27.104 26.826 0.278 RESID 12 (R): H 7.255 7.255 8.329 -1.074 RESID 13 (G): N 109.951 109.951 106.083 3.868 RESID 13 (G): C 173.169 173.169 173.728 -0.559 RESID 13 (G): CA 44.304 44.304 45.896 -1.592 RESID 13 (G): H 8.795 8.795 7.895 0.900 RESID 14 (V): N 113.644 113.644 116.091 -2.447 RESID 14 (V): HA 4.044 4.044 4.692 -0.648 RESID 14 (V): C 174.970 174.970 174.385 0.585 RESID 14 (V): CA 61.231 61.231 58.935 2.296 RESID 14 (V): CB 33.838 33.838 33.661 0.177 RESID 14 (V): H 7.266 7.266 7.601 -0.335 RESID 15 (D): N 119.913 119.913 118.881 1.032 RESID 15 (D): HA 4.231 4.231 4.651 -0.420 RESID 15 (D): C 176.279 176.279 176.654 -0.375 RESID 15 (D): CA 55.023 55.023 54.644 0.379 RESID 15 (D): CB 39.947 39.947 41.015 -1.068 RESID 15 (D): H 8.223 8.223 8.368 -0.145 RESID 16 (G): N 109.534 109.534 107.197 2.337 RESID 16 (G): C 173.120 173.120 174.893 -1.773 RESID 16 (G): CA 46.096 46.096 44.009 2.087 RESID 16 (G): H 8.617 8.617 8.877 -0.260 RESID 17 (K): N 121.534 121.534 122.876 -1.342 RESID 17 (K): HA 3.645 3.645 4.008 -0.363 RESID 17 (K): C 175.029 175.029 177.245 -2.216 RESID 17 (K): CA 57.511 57.511 58.526 -1.015 RESID 17 (K): CB 33.144 33.144 32.627 0.517 RESID 17 (K): H 7.318 7.318 7.773 -0.455 RESID 18 (Y): N 119.391 119.391 120.172 -0.781 RESID 18 (Y): HA 4.452 4.452 4.595 -0.143 RESID 18 (Y): C 174.241 174.241 174.869 -0.628 RESID 18 (Y): CA 55.548 55.548 57.825 -2.277 RESID 18 (Y): CB 38.496 38.496 40.366 -1.870 RESID 18 (Y): H 7.661 7.661 8.053 -0.392 RESID 19 (K): N 120.140 120.140 122.124 -1.984 RESID 19 (K): HA 4.941 4.941 4.470 0.471 RESID 19 (K): C 176.321 176.321 174.426 1.895 RESID 19 (K): CA 54.564 54.564 54.215 0.349 RESID 19 (K): CB 36.018 36.018 36.002 0.016 RESID 19 (K): H 8.395 8.395 8.213 0.182 RESID 20 (C): N 131.127 131.127 124.572 6.555 RESID 20 (C): HA 4.931 4.931 5.000 -0.069 RESID 20 (C): C 176.321 176.321 174.091 2.230 RESID 20 (C): CA 57.292 57.292 55.668 1.624 RESID 20 (C): CB 30.866 30.866 26.711 4.155 RESID 20 (C): H 9.391 9.391 8.536 0.855 RESID 21 (P): HA 4.400 4.400 4.391 0.009 RESID 21 (P): C 176.764 176.764 176.690 0.074 RESID 21 (P): CA 64.435 64.435 64.472 -0.037 RESID 21 (P): CB 32.325 32.325 31.559 0.766 RESID 22 (K): N 120.217 120.217 119.218 0.999 RESID 22 (K): HA 4.198 4.198 4.356 -0.158 RESID 22 (K): C 176.798 176.798 177.836 -1.038 RESID 22 (K): CA 57.627 57.627 57.462 0.165 RESID 22 (K): CB 33.262 33.262 32.486 0.776 RESID 22 (K): H 8.550 8.550 8.313 0.237 RESID 23 (C): N 115.450 115.450 114.146 1.304 RESID 23 (C): HA 4.987 4.987 4.994 -0.007 RESID 23 (C): C 176.434 176.434 176.318 0.116 RESID 23 (C): CA 58.155 58.155 58.502 -0.347 RESID 23 (C): CB 32.482 32.482 30.281 2.201 RESID 23 (C): H 7.886 7.886 8.254 -0.368 RESID 24 (G): N 112.961 112.961 110.559 2.402 RESID 24 (G): C 173.369 173.369 173.564 -0.195 RESID 24 (G): CA 46.152 46.152 45.107 1.045 RESID 24 (G): H 7.958 7.958 8.328 -0.370 RESID 25 (V): N 123.968 123.968 119.663 4.305 RESID 25 (V): HA 3.979 3.979 4.074 -0.095 RESID 25 (V): C 173.934 173.934 174.757 -0.823 RESID 25 (V): CA 63.136 63.136 60.852 2.284 RESID 25 (V): CB 31.959 31.959 33.692 -1.733 RESID 25 (V): H 8.348 8.348 7.264 1.084 RESID 26 (R): N 125.641 125.641 124.860 0.781 RESID 26 (R): HA 5.260 5.260 4.579 0.681 RESID 26 (R): C 177.008 177.008 175.371 1.637 RESID 26 (R): CA 53.328 53.328 53.880 -0.552 RESID 26 (R): CB 29.323 29.323 31.381 -2.058 RESID 26 (R): H 8.379 8.379 8.237 0.142 RESID 27 (Y): N 117.706 117.706 118.420 -0.714 RESID 27 (Y): HA 6.693 6.693 5.107 1.586 RESID 27 (Y): C 175.404 175.404 176.203 -0.799 RESID 27 (Y): CA 55.476 55.476 54.317 1.159 RESID 27 (Y): CB 41.903 41.903 39.738 2.165 RESID 27 (Y): H 8.631 8.631 8.359 0.272 RESID 28 (C): N 118.515 118.515 116.276 2.239 RESID 28 (C): HA 4.905 4.905 5.061 -0.156 RESID 28 (C): C 176.186 176.186 174.738 1.448 RESID 28 (C): CA 58.614 58.614 58.331 0.283 RESID 28 (C): CB 34.827 34.827 28.430 6.397 RESID 28 (C): H 8.817 8.817 8.363 0.454 RESID 29 (S): N 114.067 114.067 112.728 1.339 RESID 29 (S): HA 4.877 4.877 4.110 0.767 RESID 29 (S): C 178.077 178.077 173.686 4.391 RESID 29 (S): CA 57.260 57.260 57.505 -0.245 RESID 29 (S): CB 65.051 65.051 64.061 0.990 RESID 29 (S): H 7.400 7.400 7.366 0.034 RESID 30 (L): HA 4.039 4.039 3.935 0.104 RESID 30 (L): C 178.077 178.077 178.405 -0.328 RESID 30 (L): CA 57.451 57.451 57.636 -0.185 RESID 30 (L): CB 41.229 41.229 41.382 -0.153 RESID 30 (L): H 6.951 6.951 8.506 -1.555 RESID 31 (K): N 118.534 118.534 117.989 0.545 RESID 31 (K): HA 3.790 3.790 4.050 -0.260 RESID 31 (K): C 179.162 179.162 176.910 2.252 RESID 31 (K): CA 59.867 59.867 58.449 1.418 RESID 31 (K): CB 31.907 31.907 31.893 0.014 RESID 31 (K): H 8.030 8.030 7.625 0.405 RESID 32 (C): N 118.700 118.700 115.426 3.274 RESID 32 (C): HA 3.985 3.985 4.653 -0.668 RESID 32 (C): C 176.766 176.766 176.750 0.016 RESID 32 (C): CA 65.679 65.679 59.337 6.342 RESID 32 (C): CB 29.549 29.549 27.963 1.586 RESID 32 (C): H 7.424 7.424 7.512 -0.088 RESID 33 (Y): N 118.151 118.151 123.683 -5.532 RESID 33 (Y): HA 3.110 3.110 3.290 -0.180 RESID 33 (Y): C 178.549 178.549 175.868 2.681 RESID 33 (Y): CA 61.187 61.187 58.650 2.537 RESID 33 (Y): CB 38.846 38.846 37.913 0.933 RESID 33 (Y): H 7.918 7.918 8.073 -0.155 RESID 34 (K): N 114.631 114.631 117.970 -3.339 RESID 34 (K): HA 3.922 3.922 4.316 -0.394 RESID 34 (K): C 174.991 174.991 175.422 -0.431 RESID 34 (K): CA 55.951 55.951 55.594 0.357 RESID 34 (K): CB 32.145 32.145 31.035 1.110 RESID 34 (K): H 7.939 7.939 7.678 0.261 RESID 35 (D): N 121.194 121.194 120.485 0.709 RESID 35 (D): HA 4.294 4.294 4.686 -0.392 RESID 35 (D): C 175.480 175.480 175.011 0.469 RESID 35 (D): CA 54.339 54.339 53.306 1.034 RESID 35 (D): CB 40.361 40.361 43.612 -3.251 RESID 35 (D): H 7.115 7.115 7.928 -0.812 RESID 36 (A): N 130.311 130.311 125.762 4.549 RESID 36 (A): HA 3.887 3.887 4.871 -0.984 RESID 36 (A): C 177.717 177.717 176.322 1.395 RESID 36 (A): CA 53.526 53.526 51.659 1.867 RESID 36 (A): CB 18.711 18.711 19.041 -0.330 RESID 36 (A): H 8.073 8.073 8.580 -0.507 RESID 37 (A): N 117.133 117.133 122.901 -5.768 RESID 37 (A): HA 4.086 4.086 4.270 -0.184 RESID 37 (A): C 178.989 178.989 178.321 0.668 RESID 37 (A): CA 53.211 53.211 53.436 -0.225 RESID 37 (A): CB 19.147 19.147 20.297 -1.150 RESID 37 (A): H 7.839 7.839 8.957 -1.118 RESID 38 (K): N 114.127 114.127 116.468 -2.341 RESID 38 (K): HA 4.295 4.295 4.517 -0.222 RESID 38 (K): C 175.690 175.690 176.732 -1.042 RESID 38 (K): CA 56.203 56.203 56.647 -0.444 RESID 38 (K): CB 36.148 36.148 34.733 1.415 RESID 38 (K): H 7.292 7.292 9.209 -1.917 RESID 39 (H): N 122.110 122.110 122.775 -0.665 RESID 39 (H): HA 4.763 4.763 4.503 0.260 RESID 39 (H): C 171.783 171.783 173.565 -1.782 RESID 39 (H): CA 52.635 52.635 55.404 -2.769 RESID 39 (H): CB 27.629 27.629 29.972 -2.343 RESID 39 (H): H 8.393 8.393 8.681 -0.288 RESID 40 (V): N 123.393 123.393 127.245 -3.852 RESID 40 (V): HA 3.747 3.747 4.139 -0.392 RESID 40 (V): C 175.292 175.292 175.441 -0.149 RESID 40 (V): CA 61.164 61.164 62.943 -1.779 RESID 40 (V): CB 34.132 34.132 32.064 2.068 RESID 40 (V): H 7.811 7.811 8.672 -0.861 RESID 41 (H): N 125.669 125.669 126.174 -0.505 RESID 41 (H): HA 4.878 4.878 4.500 0.378 RESID 41 (H): C 174.640 174.640 175.900 -1.260 RESID 41 (H): CA 52.900 52.900 56.173 -3.273 RESID 41 (H): CB 30.067 30.067 31.670 -1.603 RESID 41 (H): H 8.512 8.512 8.610 -0.098 RESID 42 (K): N 123.564 123.564 121.192 2.372 RESID 42 (K): C 176.739 176.739 176.508 0.231 RESID 42 (K): CA 56.320 56.320 55.722 0.598 RESID 42 (K): CB 33.229 33.229 31.118 2.111 RESID 42 (K): H 8.668 8.668 8.322 0.346 RESID 43 (E): N 122.633 122.633 122.507 0.126 RESID 43 (E): HA 4.110 4.110 4.518 -0.408 RESID 43 (E): C 176.569 176.569 175.443 1.126 RESID 43 (E): CA 57.097 57.097 56.306 0.791 RESID 43 (E): CB 29.948 29.948 31.434 -1.486 RESID 43 (E): H 8.590 8.590 8.085 0.505 RESID 44 (S): N 115.147 115.147 120.211 -5.064 RESID 44 (S): HA 4.268 4.268 4.658 -0.390 RESID 44 (S): C 174.336 174.336 173.925 0.411 RESID 44 (S): CA 58.348 58.348 58.397 -0.049 RESID 44 (S): CB 63.724 63.724 63.266 0.458 RESID 44 (S): H 8.105 8.105 8.539 -0.434 RESID 45 (E): N 122.849 122.849 123.870 -1.021 RESID 45 (E): HA 4.163 4.163 4.216 -0.053 RESID 45 (E): C 175.304 175.304 176.044 -0.740 RESID 45 (E): CA 56.412 56.412 57.156 -0.744 RESID 45 (E): CB 30.130 30.130 29.244 0.886 RESID 45 (E): H 8.183 8.183 8.551 -0.368 N HA C CA CB H RESID 1 (M): ----- -0.663 ----- 2.568 0.699 ----- RESID 2 (V): ----- ----- 0.748 -5.692 1.118 ----- RESID 3 (S): 6.952 0.172 1.345 2.640 ----- 0.286 RESID 4 (S): 4.705 -0.066 -0.587 -1.084 0.310 -0.067 RESID 5 (A): 1.516 -0.440 1.684 0.820 -1.427 0.427 RESID 6 (V): -0.328 -0.441 0.967 1.753 -2.431 -0.366 RESID 7 (K): -0.372 -0.559 -0.527 1.243 0.300 -0.242 RESID 8 (C): -0.193 -0.748 1.574 -0.265 3.663 -0.347 RESID 9 (G): 3.048 ----- -1.779 0.494 ----- 0.410 RESID 10 (I): 4.912 -0.194 0.746 0.456 -1.354 1.644 RESID 11 (C): 5.107 -0.160 1.768 1.347 2.277 0.837 RESID 12 (R): -3.257 0.071 -0.863 1.080 0.278 -1.074 RESID 13 (G): 3.868 ----- -0.559 -1.592 ----- 0.900 RESID 14 (V): -2.447 -0.648 0.585 2.296 0.177 -0.335 RESID 15 (D): 1.032 -0.420 -0.375 0.379 -1.068 -0.145 RESID 16 (G): 2.337 ----- -1.773 2.087 ----- -0.260 RESID 17 (K): -1.342 -0.363 -2.216 -1.015 0.517 -0.455 RESID 18 (Y): -0.781 -0.143 -0.628 -2.277 -1.870 -0.392 RESID 19 (K): -1.984 0.471 1.895 0.349 0.016 0.182 RESID 20 (C): 6.555 -0.069 2.230 1.624 4.155 0.855 RESID 21 (P): ----- 0.009 0.074 -0.037 0.766 ----- RESID 22 (K): 0.999 -0.158 -1.038 0.165 0.776 0.237 RESID 23 (C): 1.304 -0.007 0.116 -0.347 2.201 -0.368 RESID 24 (G): 2.402 ----- -0.195 1.045 ----- -0.370 RESID 25 (V): 4.305 -0.095 -0.823 2.284 -1.733 1.084 RESID 26 (R): 0.781 0.681 1.637 -0.552 -2.058 0.142 RESID 27 (Y): -0.714 1.586 -0.799 1.159 2.165 0.272 RESID 28 (C): 2.239 -0.156 1.448 0.283 6.397 0.454 RESID 29 (S): 1.339 0.767 4.391 -0.245 0.990 0.034 RESID 30 (L): ----- 0.104 -0.328 -0.185 -0.153 -1.555 RESID 31 (K): 0.545 -0.260 2.252 1.418 0.014 0.405 RESID 32 (C): 3.274 -0.668 0.016 6.342 1.586 -0.088 RESID 33 (Y): -5.532 -0.180 2.681 2.537 0.933 -0.155 RESID 34 (K): -3.339 -0.394 -0.431 0.357 1.110 0.261 RESID 35 (D): 0.709 -0.392 0.469 1.034 -3.251 -0.812 RESID 36 (A): 4.549 -0.984 1.395 1.867 -0.330 -0.507 RESID 37 (A): -5.768 -0.184 0.668 -0.225 -1.150 -1.118 RESID 38 (K): -2.341 -0.222 -1.042 -0.444 1.415 -1.917 RESID 39 (H): -0.665 0.260 -1.782 -2.769 -2.343 -0.288 RESID 40 (V): -3.852 -0.392 -0.149 -1.779 2.068 -0.861 RESID 41 (H): -0.505 0.378 -1.260 -3.273 -1.603 -0.098 RESID 42 (K): 2.372 ----- 0.231 0.598 2.111 0.346 RESID 43 (E): 0.126 -0.408 1.126 0.791 -1.486 0.505 RESID 44 (S): -5.064 -0.390 0.411 -0.049 0.458 -0.434 RESID 45 (E): -1.021 -0.053 -0.740 -0.744 0.886 -0.368 DATA CS_STAT_INFO N RMS: 3.183 ppm Count: 41 Average Difference: -0.621 +/- 3.161 ppm DATA CS_STAT_INFO HA RMS: 0.519 ppm Count: 48 Average Difference: 0.171 +/- 0.496 ppm DATA CS_STAT_INFO C RMS: 1.384 ppm Count: 44 Average Difference: -0.286 +/- 1.369 ppm DATA CS_STAT_INFO CA RMS: 1.878 ppm Count: 46 Average Difference: -0.356 +/- 1.864 ppm DATA CS_STAT_INFO CB RMS: 1.937 ppm Count: 41 Average Difference: -0.410 +/- 1.917 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 42 Average Difference: 0.080 +/- 0.681 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID -1 (P): HA 4.293 4.293 4.258 0.035 RESID -1 (P): CA 63.002 63.002 63.055 -0.053 RESID -1 (P): CB 32.218 32.218 31.931 0.287 RESID 1 (M): HA 3.967 3.967 4.497 -0.530 RESID 1 (M): CA 57.335 57.335 55.995 1.341 RESID 1 (M): CB 34.180 34.180 33.943 0.237 RESID 2 (V): C 175.654 175.654 175.276 0.378 RESID 2 (V): CA 55.183 55.183 62.934 -7.751 RESID 2 (V): CB 33.173 33.173 30.679 2.494 RESID 3 (S): N 121.996 121.996 114.895 7.101 RESID 3 (S): HA 4.323 4.323 4.491 -0.168 RESID 3 (S): C 176.021 176.021 174.132 1.889 RESID 3 (S): CA 62.208 62.208 58.914 3.294 RESID 3 (S): H 8.103 8.103 8.103 -0.000 RESID 4 (S): N 119.715 119.715 117.133 2.582 RESID 4 (S): HA 4.317 4.317 4.652 -0.335 RESID 4 (S): C 174.010 174.010 173.226 0.784 RESID 4 (S): CA 58.177 58.177 57.990 0.187 RESID 4 (S): CB 63.763 63.763 63.864 -0.101 RESID 4 (S): H 8.298 8.298 7.847 0.451 RESID 5 (A): N 126.016 126.016 128.359 -2.343 RESID 5 (A): HA 4.169 4.169 4.552 -0.383 RESID 5 (A): C 177.297 177.297 176.458 0.839 RESID 5 (A): CA 52.384 52.384 51.801 0.583 RESID 5 (A): CB 19.106 19.106 19.954 -0.848 RESID 5 (A): H 8.119 8.119 7.977 0.142 RESID 6 (V): N 119.174 119.174 120.978 -1.804 RESID 6 (V): HA 3.948 3.948 4.290 -0.342 RESID 6 (V): C 175.743 175.743 174.769 0.974 RESID 6 (V): CA 61.668 61.668 60.891 0.777 RESID 6 (V): CB 32.841 32.841 35.516 -2.675 RESID 6 (V): H 7.861 7.861 8.283 -0.422 RESID 7 (K): N 123.999 123.999 125.955 -1.956 RESID 7 (K): HA 4.167 4.167 4.668 -0.501 RESID 7 (K): C 175.665 175.665 175.743 -0.078 RESID 7 (K): CA 55.290 55.290 54.115 1.175 RESID 7 (K): CB 33.541 33.541 33.329 0.212 RESID 7 (K): H 8.054 8.054 8.263 -0.209 RESID 8 (C): N 121.428 121.428 122.900 -1.472 RESID 8 (C): HA 3.643 3.643 4.371 -0.728 RESID 8 (C): C 177.383 177.383 176.792 0.591 RESID 8 (C): CA 59.766 59.766 59.943 -0.177 RESID 8 (C): CB 30.909 30.909 26.803 4.106 RESID 8 (C): H 8.539 8.539 8.759 -0.220 RESID 9 (G): N 118.862 118.862 116.417 2.445 RESID 9 (G): C 172.770 172.770 174.679 -1.909 RESID 9 (G): CA 46.144 46.144 45.789 0.355 RESID 9 (G): H 9.365 9.365 8.931 0.434 RESID 10 (I): N 122.885 122.885 118.205 4.680 RESID 10 (I): HA 3.982 3.982 4.167 -0.185 RESID 10 (I): C 175.980 175.980 175.390 0.590 RESID 10 (I): CA 63.056 63.056 62.072 0.984 RESID 10 (I): CB 37.944 37.944 39.851 -1.907 RESID 10 (I): H 8.972 8.972 7.329 1.643 RESID 11 (C): N 118.245 118.245 113.004 5.241 RESID 11 (C): HA 4.649 4.649 4.795 -0.146 RESID 11 (C): C 176.780 176.780 174.992 1.788 RESID 11 (C): CA 59.094 59.094 57.744 1.350 RESID 11 (C): CB 31.972 31.972 29.908 2.064 RESID 11 (C): H 8.466 8.466 7.612 0.854 RESID 12 (R): N 116.067 116.067 120.551 -4.484 RESID 12 (R): HA 4.216 4.216 4.147 0.069 RESID 12 (R): C 175.637 175.637 176.440 -0.803 RESID 12 (R): CA 57.960 57.960 56.533 1.427 RESID 12 (R): CB 27.104 27.104 26.663 0.441 RESID 12 (R): H 7.255 7.255 8.475 -1.220 RESID 13 (G): N 109.951 109.951 108.233 1.718 RESID 13 (G): C 173.169 173.169 174.205 -1.036 RESID 13 (G): CA 44.304 44.304 45.844 -1.540 RESID 13 (G): H 8.795 8.795 7.966 0.829 RESID 14 (V): N 113.644 113.644 117.071 -3.427 RESID 14 (V): HA 4.044 4.044 4.661 -0.617 RESID 14 (V): C 174.970 174.970 174.528 0.442 RESID 14 (V): CA 61.231 61.231 59.382 1.849 RESID 14 (V): CB 33.838 33.838 33.444 0.394 RESID 14 (V): H 7.266 7.266 7.967 -0.701 RESID 15 (D): N 119.913 119.913 120.651 -0.738 RESID 15 (D): HA 4.231 4.231 4.762 -0.531 RESID 15 (D): C 176.279 176.279 177.134 -0.855 RESID 15 (D): CA 55.023 55.023 56.137 -1.114 RESID 15 (D): CB 39.947 39.947 41.106 -1.159 RESID 15 (D): H 8.223 8.223 8.458 -0.235 RESID 16 (G): N 109.534 109.534 109.166 0.368 RESID 16 (G): C 173.120 173.120 174.883 -1.763 RESID 16 (G): CA 46.096 46.096 44.719 1.377 RESID 16 (G): H 8.617 8.617 8.952 -0.335 RESID 17 (K): N 121.534 121.534 124.368 -2.834 RESID 17 (K): HA 3.645 3.645 4.096 -0.451 RESID 17 (K): C 175.029 175.029 177.176 -2.147 RESID 17 (K): CA 57.511 57.511 58.273 -0.762 RESID 17 (K): CB 33.144 33.144 32.747 0.397 RESID 17 (K): H 7.318 7.318 7.880 -0.562 RESID 18 (Y): N 119.391 119.391 120.232 -0.841 RESID 18 (Y): HA 4.452 4.452 4.635 -0.183 RESID 18 (Y): C 174.241 174.241 174.876 -0.635 RESID 18 (Y): CA 55.548 55.548 57.355 -1.808 RESID 18 (Y): CB 38.496 38.496 40.548 -2.052 RESID 18 (Y): H 7.661 7.661 8.025 -0.364 RESID 19 (K): N 120.140 120.140 121.750 -1.610 RESID 19 (K): HA 4.941 4.941 4.542 0.399 RESID 19 (K): C 176.321 176.321 174.391 1.930 RESID 19 (K): CA 54.564 54.564 54.221 0.342 RESID 19 (K): CB 36.018 36.018 35.836 0.182 RESID 19 (K): H 8.395 8.395 8.230 0.165 RESID 20 (C): N 131.127 131.127 124.776 6.351 RESID 20 (C): HA 4.931 4.931 5.076 -0.145 RESID 20 (C): C 176.321 176.321 173.979 2.342 RESID 20 (C): CA 57.292 57.292 55.592 1.700 RESID 20 (C): CB 30.866 30.866 26.719 4.147 RESID 20 (C): H 9.391 9.391 8.627 0.764 RESID 21 (P): HA 4.400 4.400 4.355 0.045 RESID 21 (P): C 176.764 176.764 176.986 -0.222 RESID 21 (P): CA 64.435 64.435 64.642 -0.207 RESID 21 (P): CB 32.325 32.325 31.619 0.706 RESID 22 (K): N 120.217 120.217 119.236 0.981 RESID 22 (K): HA 4.198 4.198 4.230 -0.032 RESID 22 (K): C 176.798 176.798 177.547 -0.749 RESID 22 (K): CA 57.627 57.627 57.915 -0.288 RESID 22 (K): CB 33.262 33.262 32.061 1.201 RESID 22 (K): H 8.550 8.550 8.624 -0.074 RESID 23 (C): N 115.450 115.450 113.635 1.815 RESID 23 (C): HA 4.987 4.987 4.971 0.016 RESID 23 (C): C 176.434 176.434 176.229 0.205 RESID 23 (C): CA 58.155 58.155 58.472 -0.318 RESID 23 (C): CB 32.482 32.482 30.652 1.830 RESID 23 (C): H 7.886 7.886 8.322 -0.436 RESID 24 (G): N 112.961 112.961 110.265 2.696 RESID 24 (G): C 173.369 173.369 173.584 -0.215 RESID 24 (G): CA 46.152 46.152 45.043 1.109 RESID 24 (G): H 7.958 7.958 8.458 -0.500 RESID 25 (V): N 123.968 123.968 119.586 4.382 RESID 25 (V): HA 3.979 3.979 4.105 -0.126 RESID 25 (V): C 173.934 173.934 174.585 -0.651 RESID 25 (V): CA 63.136 63.136 60.309 2.827 RESID 25 (V): CB 31.959 31.959 33.930 -1.971 RESID 25 (V): H 8.348 8.348 7.369 0.979 RESID 26 (R): N 125.641 125.641 124.499 1.142 RESID 26 (R): HA 5.260 5.260 4.606 0.654 RESID 26 (R): C 177.008 177.008 175.240 1.768 RESID 26 (R): CA 53.328 53.328 53.882 -0.554 RESID 26 (R): CB 29.323 29.323 31.537 -2.214 RESID 26 (R): H 8.379 8.379 8.267 0.112 RESID 27 (Y): N 117.706 117.706 118.635 -0.929 RESID 27 (Y): HA 6.693 6.693 5.072 1.621 RESID 27 (Y): C 175.404 175.404 176.297 -0.893 RESID 27 (Y): CA 55.476 55.476 54.048 1.428 RESID 27 (Y): CB 41.903 41.903 39.681 2.222 RESID 27 (Y): H 8.631 8.631 8.170 0.461 RESID 28 (C): N 118.515 118.515 116.429 2.086 RESID 28 (C): HA 4.905 4.905 4.965 -0.060 RESID 28 (C): C 176.186 176.186 175.003 1.183 RESID 28 (C): CA 58.614 58.614 58.378 0.236 RESID 28 (C): CB 34.827 34.827 27.931 6.896 RESID 28 (C): H 8.817 8.817 8.370 0.447 RESID 29 (S): N 114.067 114.067 113.008 1.059 RESID 29 (S): HA 4.877 4.877 4.024 0.853 RESID 29 (S): C 178.077 178.077 173.471 4.606 RESID 29 (S): CA 57.260 57.260 57.499 -0.239 RESID 29 (S): CB 65.051 65.051 63.737 1.314 RESID 29 (S): H 7.400 7.400 7.374 0.026 RESID 30 (L): HA 4.039 4.039 3.926 0.113 RESID 30 (L): C 178.077 178.077 178.474 -0.397 RESID 30 (L): CA 57.451 57.451 57.504 -0.053 RESID 30 (L): CB 41.229 41.229 41.414 -0.185 RESID 30 (L): H 6.951 6.951 8.439 -1.488 RESID 31 (K): N 118.534 118.534 118.720 -0.186 RESID 31 (K): HA 3.790 3.790 3.985 -0.195 RESID 31 (K): C 179.162 179.162 176.991 2.171 RESID 31 (K): CA 59.867 59.867 58.743 1.124 RESID 31 (K): CB 31.907 31.907 31.950 -0.043 RESID 31 (K): H 8.030 8.030 7.572 0.458 RESID 32 (C): N 118.700 118.700 115.234 3.466 RESID 32 (C): HA 3.985 3.985 4.625 -0.640 RESID 32 (C): C 176.766 176.766 176.825 -0.059 RESID 32 (C): CA 65.679 65.679 59.132 6.547 RESID 32 (C): CB 29.549 29.549 27.456 2.093 RESID 32 (C): H 7.424 7.424 7.549 -0.125 RESID 33 (Y): N 118.151 118.151 123.858 -5.707 RESID 33 (Y): HA 3.110 3.110 3.249 -0.139 RESID 33 (Y): C 178.549 178.549 175.726 2.823 RESID 33 (Y): CA 61.187 61.187 58.547 2.640 RESID 33 (Y): CB 38.846 38.846 37.860 0.986 RESID 33 (Y): H 7.918 7.918 7.666 0.252 RESID 34 (K): N 114.631 114.631 117.656 -3.025 RESID 34 (K): HA 3.922 3.922 4.260 -0.338 RESID 34 (K): C 174.991 174.991 175.547 -0.556 RESID 34 (K): CA 55.951 55.951 55.649 0.302 RESID 34 (K): CB 32.145 32.145 31.093 1.052 RESID 34 (K): H 7.939 7.939 7.491 0.448 RESID 35 (D): N 121.194 121.194 120.563 0.631 RESID 35 (D): HA 4.294 4.294 4.665 -0.371 RESID 35 (D): C 175.480 175.480 175.251 0.229 RESID 35 (D): CA 54.339 54.339 53.436 0.903 RESID 35 (D): CB 40.361 40.361 43.483 -3.123 RESID 35 (D): H 7.115 7.115 7.912 -0.797 RESID 36 (A): N 130.311 130.311 125.691 4.620 RESID 36 (A): HA 3.887 3.887 4.927 -1.040 RESID 36 (A): C 177.717 177.717 176.794 0.923 RESID 36 (A): CA 53.526 53.526 51.406 2.120 RESID 36 (A): CB 18.711 18.711 19.459 -0.748 RESID 36 (A): H 8.073 8.073 8.541 -0.468 RESID 37 (A): N 117.133 117.133 121.868 -4.735 RESID 37 (A): HA 4.086 4.086 4.423 -0.337 RESID 37 (A): C 178.989 178.989 178.647 0.342 RESID 37 (A): CA 53.211 53.211 54.253 -1.042 RESID 37 (A): CB 19.147 19.147 19.964 -0.817 RESID 37 (A): H 7.839 7.839 8.577 -0.738 RESID 38 (K): N 114.127 114.127 115.807 -1.680 RESID 38 (K): HA 4.295 4.295 4.495 -0.200 RESID 38 (K): C 175.690 175.690 176.894 -1.204 RESID 38 (K): CA 56.203 56.203 56.727 -0.524 RESID 38 (K): CB 36.148 36.148 34.593 1.555 RESID 38 (K): H 7.292 7.292 9.121 -1.829 RESID 39 (H): N 122.110 122.110 122.217 -0.107 RESID 39 (H): HA 4.763 4.763 4.464 0.299 RESID 39 (H): C 171.783 171.783 173.672 -1.889 RESID 39 (H): CA 52.635 52.635 55.700 -3.065 RESID 39 (H): CB 27.629 27.629 29.626 -1.997 RESID 39 (H): H 8.393 8.393 8.385 0.008 RESID 40 (V): N 123.393 123.393 127.451 -4.058 RESID 40 (V): HA 3.747 3.747 4.115 -0.368 RESID 40 (V): C 175.292 175.292 175.471 -0.179 RESID 40 (V): CA 61.164 61.164 61.958 -0.793 RESID 40 (V): CB 34.132 34.132 31.960 2.172 RESID 40 (V): H 7.811 7.811 7.946 -0.135 RESID 41 (H): N 125.669 125.669 125.676 -0.007 RESID 41 (H): HA 4.878 4.878 4.705 0.173 RESID 41 (H): C 174.640 174.640 174.557 0.083 RESID 41 (H): CA 52.900 52.900 55.475 -2.575 RESID 41 (H): CB 30.067 30.067 32.588 -2.521 RESID 41 (H): H 8.512 8.512 8.620 -0.108 RESID 42 (K): N 123.564 123.564 121.977 1.587 RESID 42 (K): C 176.739 176.739 176.158 0.581 RESID 42 (K): CA 56.320 56.320 55.953 0.367 RESID 42 (K): CB 33.229 33.229 33.275 -0.046 RESID 42 (K): H 8.668 8.668 8.574 0.094 RESID 43 (E): N 122.633 122.633 118.926 3.707 RESID 43 (E): HA 4.110 4.110 4.076 0.034 RESID 43 (E): C 176.569 176.569 176.625 -0.056 RESID 43 (E): CA 57.097 57.097 56.397 0.700 RESID 43 (E): CB 29.948 29.948 30.090 -0.142 RESID 43 (E): H 8.590 8.590 8.338 0.252 RESID 44 (S): N 115.147 115.147 115.945 -0.798 RESID 44 (S): HA 4.268 4.268 3.972 0.296 RESID 44 (S): C 174.336 174.336 173.773 0.563 RESID 44 (S): CA 58.348 58.348 59.823 -1.475 RESID 44 (S): CB 63.724 63.724 62.960 0.764 RESID 44 (S): H 8.105 8.105 8.771 -0.666 RESID 45 (E): N 122.849 122.849 121.489 1.360 RESID 45 (E): HA 4.163 4.163 3.993 0.170 RESID 45 (E): C 175.304 175.304 175.123 0.181 RESID 45 (E): CA 56.412 56.412 57.627 -1.215 RESID 45 (E): CB 30.130 30.130 28.493 1.637 RESID 45 (E): H 8.183 8.183 8.309 -0.126 N HA C CA CB H RESID 1 (M): ----- -0.530 ----- 1.341 0.237 ----- RESID 2 (V): ----- ----- 0.378 -7.751 2.494 ----- RESID 3 (S): 7.101 -0.168 1.889 3.294 ----- -0.000 RESID 4 (S): 2.582 -0.335 0.784 0.187 -0.101 0.451 RESID 5 (A): -2.343 -0.383 0.839 0.583 -0.848 0.142 RESID 6 (V): -1.804 -0.342 0.974 0.777 -2.675 -0.422 RESID 7 (K): -1.956 -0.501 -0.078 1.175 0.212 -0.209 RESID 8 (C): -1.472 -0.728 0.591 -0.177 4.106 -0.220 RESID 9 (G): 2.445 ----- -1.909 0.355 ----- 0.434 RESID 10 (I): 4.680 -0.185 0.590 0.984 -1.907 1.643 RESID 11 (C): 5.241 -0.146 1.788 1.350 2.064 0.854 RESID 12 (R): -4.484 0.069 -0.803 1.427 0.441 -1.220 RESID 13 (G): 1.718 ----- -1.036 -1.540 ----- 0.829 RESID 14 (V): -3.427 -0.617 0.442 1.849 0.394 -0.701 RESID 15 (D): -0.738 -0.531 -0.855 -1.114 -1.159 -0.235 RESID 16 (G): 0.368 ----- -1.763 1.377 ----- -0.335 RESID 17 (K): -2.834 -0.451 -2.147 -0.762 0.397 -0.562 RESID 18 (Y): -0.841 -0.183 -0.635 -1.808 -2.052 -0.364 RESID 19 (K): -1.610 0.399 1.930 0.342 0.182 0.165 RESID 20 (C): 6.351 -0.145 2.342 1.700 4.147 0.764 RESID 21 (P): ----- 0.045 -0.222 -0.207 0.706 ----- RESID 22 (K): 0.981 -0.032 -0.749 -0.288 1.201 -0.074 RESID 23 (C): 1.815 0.016 0.205 -0.318 1.830 -0.436 RESID 24 (G): 2.696 ----- -0.215 1.109 ----- -0.500 RESID 25 (V): 4.382 -0.126 -0.651 2.827 -1.971 0.979 RESID 26 (R): 1.142 0.654 1.768 -0.554 -2.214 0.112 RESID 27 (Y): -0.929 1.621 -0.893 1.428 2.222 0.461 RESID 28 (C): 2.086 -0.060 1.183 0.236 6.896 0.447 RESID 29 (S): 1.059 0.853 4.606 -0.239 1.314 0.026 RESID 30 (L): ----- 0.113 -0.397 -0.053 -0.185 -1.488 RESID 31 (K): -0.186 -0.195 2.171 1.124 -0.043 0.458 RESID 32 (C): 3.466 -0.640 -0.059 6.547 2.093 -0.125 RESID 33 (Y): -5.707 -0.139 2.823 2.640 0.986 0.252 RESID 34 (K): -3.025 -0.338 -0.556 0.302 1.052 0.448 RESID 35 (D): 0.631 -0.371 0.229 0.903 -3.123 -0.797 RESID 36 (A): 4.620 -1.040 0.923 2.120 -0.748 -0.468 RESID 37 (A): -4.735 -0.337 0.342 -1.042 -0.817 -0.738 RESID 38 (K): -1.680 -0.200 -1.204 -0.524 1.555 -1.829 RESID 39 (H): -0.107 0.299 -1.889 -3.065 -1.997 0.008 RESID 40 (V): -4.058 -0.368 -0.179 -0.793 2.172 -0.135 RESID 41 (H): -0.007 0.173 0.083 -2.575 -2.521 -0.108 RESID 42 (K): 1.587 ----- 0.581 0.367 -0.046 0.094 RESID 43 (E): 3.707 0.034 -0.056 0.700 -0.142 0.252 RESID 44 (S): -0.798 0.296 0.563 -1.475 0.764 -0.666 RESID 45 (E): 1.360 0.170 0.181 -1.215 1.637 -0.126 DATA CS_STAT_INFO N RMS: 3.079 ppm Count: 41 Average Difference: -0.421 +/- 3.088 ppm DATA CS_STAT_INFO HA RMS: 0.503 ppm Count: 48 Average Difference: 0.133 +/- 0.490 ppm DATA CS_STAT_INFO C RMS: 1.357 ppm Count: 44 Average Difference: -0.271 +/- 1.346 ppm DATA CS_STAT_INFO CA RMS: 2.014 ppm Count: 46 Average Difference: -0.250 +/- 2.020 ppm DATA CS_STAT_INFO CB RMS: 2.029 ppm Count: 41 Average Difference: -0.411 +/- 2.012 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 42 Average Difference: 0.070 +/- 0.656 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID -1 (P): HA 4.293 4.293 4.503 -0.210 RESID -1 (P): CA 63.002 63.002 62.773 0.229 RESID -1 (P): CB 32.218 32.218 31.321 0.897 RESID 1 (M): HA 3.967 3.967 4.686 -0.719 RESID 1 (M): CA 57.335 57.335 56.584 0.751 RESID 1 (M): CB 34.180 34.180 34.513 -0.333 RESID 2 (V): C 175.654 175.654 174.009 1.645 RESID 2 (V): CA 55.183 55.183 63.238 -8.055 RESID 2 (V): CB 33.173 33.173 30.208 2.965 RESID 3 (S): N 121.996 121.996 116.474 5.522 RESID 3 (S): HA 4.323 4.323 4.697 -0.374 RESID 3 (S): C 176.021 176.021 174.067 1.954 RESID 3 (S): CA 62.208 62.208 57.414 4.794 RESID 3 (S): H 8.103 8.103 7.568 0.535 RESID 4 (S): N 119.715 119.715 116.149 3.566 RESID 4 (S): HA 4.317 4.317 4.241 0.076 RESID 4 (S): C 174.010 174.010 173.302 0.708 RESID 4 (S): CA 58.177 58.177 58.978 -0.801 RESID 4 (S): CB 63.763 63.763 62.959 0.804 RESID 4 (S): H 8.298 8.298 8.539 -0.241 RESID 5 (A): N 126.016 126.016 122.333 3.683 RESID 5 (A): HA 4.169 4.169 4.563 -0.394 RESID 5 (A): C 177.297 177.297 175.073 2.224 RESID 5 (A): CA 52.384 52.384 51.898 0.486 RESID 5 (A): CB 19.106 19.106 20.862 -1.756 RESID 5 (A): H 8.119 8.119 7.644 0.475 RESID 6 (V): N 119.174 119.174 118.713 0.461 RESID 6 (V): HA 3.948 3.948 4.437 -0.489 RESID 6 (V): C 175.743 175.743 174.540 1.203 RESID 6 (V): CA 61.668 61.668 60.574 1.094 RESID 6 (V): CB 32.841 32.841 35.415 -2.574 RESID 6 (V): H 7.861 7.861 8.272 -0.411 RESID 7 (K): N 123.999 123.999 124.811 -0.812 RESID 7 (K): HA 4.167 4.167 4.718 -0.551 RESID 7 (K): C 175.665 175.665 176.153 -0.488 RESID 7 (K): CA 55.290 55.290 54.183 1.107 RESID 7 (K): CB 33.541 33.541 33.068 0.473 RESID 7 (K): H 8.054 8.054 8.365 -0.311 RESID 8 (C): N 121.428 121.428 122.486 -1.058 RESID 8 (C): HA 3.643 3.643 4.382 -0.739 RESID 8 (C): C 177.383 177.383 176.083 1.300 RESID 8 (C): CA 59.766 59.766 59.816 -0.049 RESID 8 (C): CB 30.909 30.909 26.760 4.149 RESID 8 (C): H 8.539 8.539 8.855 -0.316 RESID 9 (G): N 118.862 118.862 116.228 2.634 RESID 9 (G): C 172.770 172.770 174.653 -1.883 RESID 9 (G): CA 46.144 46.144 45.644 0.500 RESID 9 (G): H 9.365 9.365 8.880 0.485 RESID 10 (I): N 122.885 122.885 118.466 4.419 RESID 10 (I): HA 3.982 3.982 4.136 -0.154 RESID 10 (I): C 175.980 175.980 176.170 -0.190 RESID 10 (I): CA 63.056 63.056 62.211 0.845 RESID 10 (I): CB 37.944 37.944 38.865 -0.921 RESID 10 (I): H 8.972 8.972 7.288 1.684 RESID 11 (C): N 118.245 118.245 114.687 3.558 RESID 11 (C): HA 4.649 4.649 4.773 -0.124 RESID 11 (C): C 176.780 176.780 175.311 1.469 RESID 11 (C): CA 59.094 59.094 58.006 1.088 RESID 11 (C): CB 31.972 31.972 30.129 1.843 RESID 11 (C): H 8.466 8.466 7.683 0.783 RESID 12 (R): N 116.067 116.067 119.213 -3.146 RESID 12 (R): HA 4.216 4.216 4.129 0.087 RESID 12 (R): C 175.637 175.637 176.435 -0.798 RESID 12 (R): CA 57.960 57.960 56.875 1.085 RESID 12 (R): CB 27.104 27.104 26.821 0.283 RESID 12 (R): H 7.255 7.255 8.419 -1.164 RESID 13 (G): N 109.951 109.951 106.129 3.822 RESID 13 (G): C 173.169 173.169 173.918 -0.749 RESID 13 (G): CA 44.304 44.304 46.012 -1.708 RESID 13 (G): H 8.795 8.795 7.898 0.897 RESID 14 (V): N 113.644 113.644 116.043 -2.399 RESID 14 (V): HA 4.044 4.044 4.703 -0.659 RESID 14 (V): C 174.970 174.970 174.439 0.531 RESID 14 (V): CA 61.231 61.231 58.876 2.355 RESID 14 (V): CB 33.838 33.838 33.345 0.493 RESID 14 (V): H 7.266 7.266 7.834 -0.568 RESID 15 (D): N 119.913 119.913 118.712 1.201 RESID 15 (D): HA 4.231 4.231 4.651 -0.420 RESID 15 (D): C 176.279 176.279 176.623 -0.344 RESID 15 (D): CA 55.023 55.023 54.836 0.187 RESID 15 (D): CB 39.947 39.947 40.560 -0.613 RESID 15 (D): H 8.223 8.223 8.376 -0.153 RESID 16 (G): N 109.534 109.534 107.340 2.194 RESID 16 (G): C 173.120 173.120 174.831 -1.711 RESID 16 (G): CA 46.096 46.096 43.981 2.115 RESID 16 (G): H 8.617 8.617 8.936 -0.319 RESID 17 (K): N 121.534 121.534 123.445 -1.911 RESID 17 (K): HA 3.645 3.645 4.018 -0.373 RESID 17 (K): C 175.029 175.029 177.218 -2.189 RESID 17 (K): CA 57.511 57.511 58.451 -0.940 RESID 17 (K): CB 33.144 33.144 32.602 0.541 RESID 17 (K): H 7.318 7.318 7.733 -0.415 RESID 18 (Y): N 119.391 119.391 120.414 -1.023 RESID 18 (Y): HA 4.452 4.452 4.557 -0.105 RESID 18 (Y): C 174.241 174.241 174.945 -0.704 RESID 18 (Y): CA 55.548 55.548 58.284 -2.736 RESID 18 (Y): CB 38.496 38.496 40.139 -1.643 RESID 18 (Y): H 7.661 7.661 7.980 -0.319 RESID 19 (K): N 120.140 120.140 122.268 -2.128 RESID 19 (K): HA 4.941 4.941 4.519 0.422 RESID 19 (K): C 176.321 176.321 174.425 1.896 RESID 19 (K): CA 54.564 54.564 54.096 0.468 RESID 19 (K): CB 36.018 36.018 35.903 0.115 RESID 19 (K): H 8.395 8.395 8.191 0.204 RESID 20 (C): N 131.127 131.127 124.236 6.891 RESID 20 (C): HA 4.931 4.931 5.018 -0.087 RESID 20 (C): C 176.321 176.321 173.982 2.339 RESID 20 (C): CA 57.292 57.292 55.552 1.740 RESID 20 (C): CB 30.866 30.866 26.857 4.009 RESID 20 (C): H 9.391 9.391 8.574 0.817 RESID 21 (P): HA 4.400 4.400 4.406 -0.006 RESID 21 (P): C 176.764 176.764 176.513 0.251 RESID 21 (P): CA 64.435 64.435 64.334 0.101 RESID 21 (P): CB 32.325 32.325 31.490 0.835 RESID 22 (K): N 120.217 120.217 117.716 2.501 RESID 22 (K): HA 4.198 4.198 4.493 -0.295 RESID 22 (K): C 176.798 176.798 177.598 -0.800 RESID 22 (K): CA 57.627 57.627 57.637 -0.010 RESID 22 (K): CB 33.262 33.262 33.072 0.190 RESID 22 (K): H 8.550 8.550 8.060 0.490 RESID 23 (C): N 115.450 115.450 114.023 1.427 RESID 23 (C): HA 4.987 4.987 4.942 0.045 RESID 23 (C): C 176.434 176.434 176.397 0.037 RESID 23 (C): CA 58.155 58.155 58.629 -0.474 RESID 23 (C): CB 32.482 32.482 29.806 2.676 RESID 23 (C): H 7.886 7.886 8.016 -0.130 RESID 24 (G): N 112.961 112.961 110.496 2.465 RESID 24 (G): C 173.369 173.369 173.732 -0.363 RESID 24 (G): CA 46.152 46.152 45.016 1.136 RESID 24 (G): H 7.958 7.958 8.279 -0.321 RESID 25 (V): N 123.968 123.968 119.960 4.008 RESID 25 (V): HA 3.979 3.979 4.107 -0.128 RESID 25 (V): C 173.934 173.934 174.518 -0.584 RESID 25 (V): CA 63.136 63.136 60.963 2.173 RESID 25 (V): CB 31.959 31.959 33.517 -1.558 RESID 25 (V): H 8.348 8.348 7.322 1.026 RESID 26 (R): N 125.641 125.641 124.101 1.540 RESID 26 (R): HA 5.260 5.260 4.626 0.634 RESID 26 (R): C 177.008 177.008 175.448 1.560 RESID 26 (R): CA 53.328 53.328 53.714 -0.386 RESID 26 (R): CB 29.323 29.323 31.515 -2.192 RESID 26 (R): H 8.379 8.379 8.211 0.168 RESID 27 (Y): N 117.706 117.706 118.550 -0.844 RESID 27 (Y): HA 6.693 6.693 5.080 1.613 RESID 27 (Y): C 175.404 175.404 176.257 -0.853 RESID 27 (Y): CA 55.476 55.476 54.187 1.289 RESID 27 (Y): CB 41.903 41.903 39.659 2.244 RESID 27 (Y): H 8.631 8.631 8.386 0.245 RESID 28 (C): N 118.515 118.515 117.068 1.447 RESID 28 (C): HA 4.905 4.905 4.982 -0.077 RESID 28 (C): C 176.186 176.186 175.114 1.072 RESID 28 (C): CA 58.614 58.614 58.427 0.187 RESID 28 (C): CB 34.827 34.827 27.879 6.948 RESID 28 (C): H 8.817 8.817 8.377 0.440 RESID 29 (S): N 114.067 114.067 113.176 0.891 RESID 29 (S): HA 4.877 4.877 4.169 0.708 RESID 29 (S): C 178.077 178.077 173.305 4.772 RESID 29 (S): CA 57.260 57.260 57.449 -0.189 RESID 29 (S): CB 65.051 65.051 64.177 0.874 RESID 29 (S): H 7.400 7.400 7.348 0.052 RESID 30 (L): HA 4.039 4.039 4.149 -0.110 RESID 30 (L): C 178.077 178.077 177.491 0.586 RESID 30 (L): CA 57.451 57.451 56.911 0.540 RESID 30 (L): CB 41.229 41.229 41.687 -0.458 RESID 30 (L): H 6.951 6.951 8.442 -1.491 RESID 31 (K): N 118.534 118.534 118.733 -0.199 RESID 31 (K): HA 3.790 3.790 4.035 -0.245 RESID 31 (K): C 179.162 179.162 176.851 2.311 RESID 31 (K): CA 59.867 59.867 58.649 1.218 RESID 31 (K): CB 31.907 31.907 31.714 0.193 RESID 31 (K): H 8.030 8.030 7.593 0.437 RESID 32 (C): N 118.700 118.700 115.885 2.815 RESID 32 (C): HA 3.985 3.985 4.582 -0.597 RESID 32 (C): C 176.766 176.766 177.044 -0.278 RESID 32 (C): CA 65.679 65.679 59.860 5.819 RESID 32 (C): CB 29.549 29.549 27.311 2.238 RESID 32 (C): H 7.424 7.424 7.631 -0.207 RESID 33 (Y): N 118.151 118.151 123.449 -5.298 RESID 33 (Y): HA 3.110 3.110 3.390 -0.280 RESID 33 (Y): C 178.549 178.549 176.284 2.265 RESID 33 (Y): CA 61.187 61.187 58.785 2.402 RESID 33 (Y): CB 38.846 38.846 37.748 1.098 RESID 33 (Y): H 7.918 7.918 7.828 0.090 RESID 34 (K): N 114.631 114.631 118.127 -3.496 RESID 34 (K): HA 3.922 3.922 4.282 -0.360 RESID 34 (K): C 174.991 174.991 175.308 -0.317 RESID 34 (K): CA 55.951 55.951 55.450 0.501 RESID 34 (K): CB 32.145 32.145 30.992 1.153 RESID 34 (K): H 7.939 7.939 7.623 0.316 RESID 35 (D): N 121.194 121.194 119.980 1.214 RESID 35 (D): HA 4.294 4.294 4.669 -0.375 RESID 35 (D): C 175.480 175.480 175.006 0.474 RESID 35 (D): CA 54.339 54.339 53.415 0.924 RESID 35 (D): CB 40.361 40.361 43.309 -2.948 RESID 35 (D): H 7.115 7.115 7.798 -0.683 RESID 36 (A): N 130.311 130.311 126.424 3.887 RESID 36 (A): HA 3.887 3.887 4.873 -0.986 RESID 36 (A): C 177.717 177.717 176.494 1.223 RESID 36 (A): CA 53.526 53.526 50.822 2.704 RESID 36 (A): CB 18.711 18.711 19.423 -0.712 RESID 36 (A): H 8.073 8.073 8.517 -0.444 RESID 37 (A): N 117.133 117.133 120.941 -3.808 RESID 37 (A): HA 4.086 4.086 4.530 -0.444 RESID 37 (A): C 178.989 178.989 178.475 0.514 RESID 37 (A): CA 53.211 53.211 53.847 -0.636 RESID 37 (A): CB 19.147 19.147 20.120 -0.974 RESID 37 (A): H 7.839 7.839 8.633 -0.794 RESID 38 (K): N 114.127 114.127 116.665 -2.538 RESID 38 (K): HA 4.295 4.295 4.496 -0.201 RESID 38 (K): C 175.690 175.690 177.116 -1.426 RESID 38 (K): CA 56.203 56.203 57.032 -0.829 RESID 38 (K): CB 36.148 36.148 34.547 1.601 RESID 38 (K): H 7.292 7.292 9.165 -1.873 RESID 39 (H): N 122.110 122.110 121.483 0.627 RESID 39 (H): HA 4.763 4.763 4.578 0.185 RESID 39 (H): C 171.783 171.783 173.417 -1.634 RESID 39 (H): CA 52.635 52.635 55.130 -2.495 RESID 39 (H): CB 27.629 27.629 29.573 -1.944 RESID 39 (H): H 8.393 8.393 8.752 -0.359 RESID 40 (V): N 123.393 123.393 127.261 -3.868 RESID 40 (V): HA 3.747 3.747 4.214 -0.467 RESID 40 (V): C 175.292 175.292 176.043 -0.751 RESID 40 (V): CA 61.164 61.164 61.554 -0.390 RESID 40 (V): CB 34.132 34.132 32.410 1.722 RESID 40 (V): H 7.811 7.811 8.026 -0.215 RESID 41 (H): N 125.669 125.669 127.629 -1.960 RESID 41 (H): HA 4.878 4.878 4.733 0.145 RESID 41 (H): C 174.640 174.640 175.499 -0.859 RESID 41 (H): CA 52.900 52.900 54.756 -1.856 RESID 41 (H): CB 30.067 30.067 32.394 -2.327 RESID 41 (H): H 8.512 8.512 8.449 0.063 RESID 42 (K): N 123.564 123.564 120.323 3.241 RESID 42 (K): C 176.739 176.739 176.673 0.066 RESID 42 (K): CA 56.320 56.320 56.512 -0.192 RESID 42 (K): CB 33.229 33.229 32.529 0.700 RESID 42 (K): H 8.668 8.668 8.615 0.053 RESID 43 (E): N 122.633 122.633 117.961 4.672 RESID 43 (E): HA 4.110 4.110 4.433 -0.323 RESID 43 (E): C 176.569 176.569 176.286 0.283 RESID 43 (E): CA 57.097 57.097 56.042 1.055 RESID 43 (E): CB 29.948 29.948 29.543 0.405 RESID 43 (E): H 8.590 8.590 8.453 0.137 RESID 44 (S): N 115.147 115.147 118.120 -2.973 RESID 44 (S): HA 4.268 4.268 4.398 -0.130 RESID 44 (S): C 174.336 174.336 174.304 0.032 RESID 44 (S): CA 58.348 58.348 58.325 0.023 RESID 44 (S): CB 63.724 63.724 62.809 0.915 RESID 44 (S): H 8.105 8.105 8.031 0.074 RESID 45 (E): N 122.849 122.849 126.706 -3.857 RESID 45 (E): HA 4.163 4.163 4.284 -0.121 RESID 45 (E): C 175.304 175.304 175.687 -0.383 RESID 45 (E): CA 56.412 56.412 56.767 -0.355 RESID 45 (E): CB 30.130 30.130 28.401 1.729 RESID 45 (E): H 8.183 8.183 8.554 -0.371 N HA C CA CB H RESID 1 (M): ----- -0.719 ----- 0.751 -0.333 ----- RESID 2 (V): ----- ----- 1.645 -8.055 2.965 ----- RESID 3 (S): 5.522 -0.374 1.954 4.794 ----- 0.535 RESID 4 (S): 3.566 0.076 0.708 -0.801 0.804 -0.241 RESID 5 (A): 3.683 -0.394 2.224 0.486 -1.756 0.475 RESID 6 (V): 0.461 -0.489 1.203 1.094 -2.574 -0.411 RESID 7 (K): -0.812 -0.551 -0.488 1.107 0.473 -0.311 RESID 8 (C): -1.058 -0.739 1.300 -0.049 4.149 -0.316 RESID 9 (G): 2.634 ----- -1.883 0.500 ----- 0.485 RESID 10 (I): 4.419 -0.154 -0.190 0.845 -0.921 1.684 RESID 11 (C): 3.558 -0.124 1.469 1.088 1.843 0.783 RESID 12 (R): -3.146 0.087 -0.798 1.085 0.283 -1.164 RESID 13 (G): 3.822 ----- -0.749 -1.708 ----- 0.897 RESID 14 (V): -2.399 -0.659 0.531 2.355 0.493 -0.568 RESID 15 (D): 1.201 -0.420 -0.344 0.187 -0.613 -0.153 RESID 16 (G): 2.194 ----- -1.711 2.115 ----- -0.319 RESID 17 (K): -1.911 -0.373 -2.189 -0.940 0.541 -0.415 RESID 18 (Y): -1.023 -0.105 -0.704 -2.736 -1.643 -0.319 RESID 19 (K): -2.128 0.422 1.896 0.468 0.115 0.204 RESID 20 (C): 6.891 -0.087 2.339 1.740 4.009 0.817 RESID 21 (P): ----- -0.006 0.251 0.101 0.835 ----- RESID 22 (K): 2.501 -0.295 -0.800 -0.010 0.190 0.490 RESID 23 (C): 1.427 0.045 0.037 -0.474 2.676 -0.130 RESID 24 (G): 2.465 ----- -0.363 1.136 ----- -0.321 RESID 25 (V): 4.008 -0.128 -0.584 2.173 -1.558 1.026 RESID 26 (R): 1.540 0.634 1.560 -0.386 -2.192 0.168 RESID 27 (Y): -0.844 1.613 -0.853 1.289 2.244 0.245 RESID 28 (C): 1.447 -0.077 1.072 0.187 6.948 0.440 RESID 29 (S): 0.891 0.708 4.772 -0.189 0.874 0.052 RESID 30 (L): ----- -0.110 0.586 0.540 -0.458 -1.491 RESID 31 (K): -0.199 -0.245 2.311 1.218 0.193 0.437 RESID 32 (C): 2.815 -0.597 -0.278 5.819 2.238 -0.207 RESID 33 (Y): -5.298 -0.280 2.265 2.402 1.098 0.090 RESID 34 (K): -3.496 -0.360 -0.317 0.501 1.153 0.316 RESID 35 (D): 1.214 -0.375 0.474 0.924 -2.948 -0.683 RESID 36 (A): 3.887 -0.986 1.223 2.704 -0.712 -0.444 RESID 37 (A): -3.808 -0.444 0.514 -0.636 -0.974 -0.794 RESID 38 (K): -2.538 -0.201 -1.426 -0.829 1.601 -1.873 RESID 39 (H): 0.627 0.185 -1.634 -2.495 -1.944 -0.359 RESID 40 (V): -3.868 -0.467 -0.751 -0.390 1.722 -0.215 RESID 41 (H): -1.960 0.145 -0.859 -1.856 -2.327 0.063 RESID 42 (K): 3.241 ----- 0.066 -0.192 0.700 0.053 RESID 43 (E): 4.672 -0.323 0.283 1.055 0.405 0.137 RESID 44 (S): -2.973 -0.130 0.032 0.023 0.915 0.074 RESID 45 (E): -3.857 -0.121 -0.383 -0.355 1.729 -0.371 DATA CS_STAT_INFO N RMS: 3.078 ppm Count: 41 Average Difference: -0.668 +/- 3.043 ppm DATA CS_STAT_INFO HA RMS: 0.519 ppm Count: 48 Average Difference: 0.189 +/- 0.488 ppm DATA CS_STAT_INFO C RMS: 1.410 ppm Count: 44 Average Difference: -0.305 +/- 1.392 ppm DATA CS_STAT_INFO CA RMS: 2.031 ppm Count: 46 Average Difference: -0.366 +/- 2.020 ppm DATA CS_STAT_INFO CB RMS: 2.023 ppm Count: 41 Average Difference: -0.516 +/- 1.981 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 42 Average Difference: 0.039 +/- 0.654 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID -1 (P): HA 4.293 4.293 4.445 -0.152 RESID -1 (P): CA 63.002 63.002 62.625 0.377 RESID -1 (P): CB 32.218 32.218 32.879 -0.661 RESID 1 (M): HA 3.967 3.967 4.670 -0.703 RESID 1 (M): CA 57.335 57.335 54.755 2.580 RESID 1 (M): CB 34.180 34.180 34.511 -0.332 RESID 2 (V): C 175.654 175.654 175.984 -0.330 RESID 2 (V): CA 55.183 55.183 62.674 -7.491 RESID 2 (V): CB 33.173 33.173 32.571 0.602 RESID 3 (S): N 121.996 121.996 114.797 7.199 RESID 3 (S): HA 4.323 4.323 4.534 -0.211 RESID 3 (S): C 176.021 176.021 174.332 1.689 RESID 3 (S): CA 62.208 62.208 58.094 4.114 RESID 3 (S): H 8.103 8.103 7.695 0.408 RESID 4 (S): N 119.715 119.715 115.785 3.930 RESID 4 (S): HA 4.317 4.317 4.261 0.056 RESID 4 (S): C 174.010 174.010 173.224 0.786 RESID 4 (S): CA 58.177 58.177 58.677 -0.500 RESID 4 (S): CB 63.763 63.763 62.517 1.246 RESID 4 (S): H 8.298 8.298 8.439 -0.141 RESID 5 (A): N 126.016 126.016 122.844 3.172 RESID 5 (A): HA 4.169 4.169 4.317 -0.148 RESID 5 (A): C 177.297 177.297 176.064 1.233 RESID 5 (A): CA 52.384 52.384 51.651 0.733 RESID 5 (A): CB 19.106 19.106 19.951 -0.845 RESID 5 (A): H 8.119 8.119 8.037 0.082 RESID 6 (V): N 119.174 119.174 119.553 -0.379 RESID 6 (V): HA 3.948 3.948 4.326 -0.378 RESID 6 (V): C 175.743 175.743 174.473 1.270 RESID 6 (V): CA 61.668 61.668 61.289 0.378 RESID 6 (V): CB 32.841 32.841 35.307 -2.466 RESID 6 (V): H 7.861 7.861 8.116 -0.255 RESID 7 (K): N 123.999 123.999 124.196 -0.197 RESID 7 (K): HA 4.167 4.167 4.659 -0.492 RESID 7 (K): C 175.665 175.665 176.222 -0.557 RESID 7 (K): CA 55.290 55.290 54.192 1.098 RESID 7 (K): CB 33.541 33.541 33.266 0.275 RESID 7 (K): H 8.054 8.054 8.257 -0.203 RESID 8 (C): N 121.428 121.428 122.867 -1.439 RESID 8 (C): HA 3.643 3.643 4.398 -0.755 RESID 8 (C): C 177.383 177.383 176.373 1.010 RESID 8 (C): CA 59.766 59.766 59.694 0.072 RESID 8 (C): CB 30.909 30.909 26.494 4.415 RESID 8 (C): H 8.539 8.539 8.871 -0.332 RESID 9 (G): N 118.862 118.862 116.411 2.451 RESID 9 (G): C 172.770 172.770 174.956 -2.186 RESID 9 (G): CA 46.144 46.144 46.133 0.012 RESID 9 (G): H 9.365 9.365 8.926 0.439 RESID 10 (I): N 122.885 122.885 118.860 4.025 RESID 10 (I): HA 3.982 3.982 4.247 -0.265 RESID 10 (I): C 175.980 175.980 175.432 0.548 RESID 10 (I): CA 63.056 63.056 62.816 0.240 RESID 10 (I): CB 37.944 37.944 39.118 -1.174 RESID 10 (I): H 8.972 8.972 7.384 1.588 RESID 11 (C): N 118.245 118.245 113.686 4.559 RESID 11 (C): HA 4.649 4.649 4.715 -0.066 RESID 11 (C): C 176.780 176.780 175.198 1.582 RESID 11 (C): CA 59.094 59.094 57.725 1.369 RESID 11 (C): CB 31.972 31.972 29.417 2.555 RESID 11 (C): H 8.466 8.466 7.498 0.968 RESID 12 (R): N 116.067 116.067 119.767 -3.700 RESID 12 (R): HA 4.216 4.216 4.103 0.113 RESID 12 (R): C 175.637 175.637 176.556 -0.919 RESID 12 (R): CA 57.960 57.960 56.956 1.004 RESID 12 (R): CB 27.104 27.104 27.133 -0.029 RESID 12 (R): H 7.255 7.255 8.494 -1.239 RESID 13 (G): N 109.951 109.951 105.209 4.742 RESID 13 (G): C 173.169 173.169 173.740 -0.571 RESID 13 (G): CA 44.304 44.304 45.417 -1.113 RESID 13 (G): H 8.795 8.795 7.840 0.955 RESID 14 (V): N 113.644 113.644 115.369 -1.725 RESID 14 (V): HA 4.044 4.044 4.732 -0.688 RESID 14 (V): C 174.970 174.970 174.353 0.617 RESID 14 (V): CA 61.231 61.231 58.831 2.400 RESID 14 (V): CB 33.838 33.838 33.925 -0.087 RESID 14 (V): H 7.266 7.266 7.837 -0.571 RESID 15 (D): N 119.913 119.913 119.333 0.580 RESID 15 (D): HA 4.231 4.231 4.729 -0.498 RESID 15 (D): C 176.279 176.279 176.928 -0.649 RESID 15 (D): CA 55.023 55.023 54.388 0.635 RESID 15 (D): CB 39.947 39.947 40.718 -0.771 RESID 15 (D): H 8.223 8.223 8.361 -0.138 RESID 16 (G): N 109.534 109.534 107.814 1.720 RESID 16 (G): C 173.120 173.120 174.745 -1.625 RESID 16 (G): CA 46.096 46.096 44.163 1.933 RESID 16 (G): H 8.617 8.617 8.791 -0.174 RESID 17 (K): N 121.534 121.534 123.125 -1.591 RESID 17 (K): HA 3.645 3.645 3.997 -0.352 RESID 17 (K): C 175.029 175.029 177.037 -2.008 RESID 17 (K): CA 57.511 57.511 58.574 -1.063 RESID 17 (K): CB 33.144 33.144 32.526 0.619 RESID 17 (K): H 7.318 7.318 7.689 -0.371 RESID 18 (Y): N 119.391 119.391 119.595 -0.204 RESID 18 (Y): HA 4.452 4.452 4.663 -0.211 RESID 18 (Y): C 174.241 174.241 174.580 -0.339 RESID 18 (Y): CA 55.548 55.548 57.526 -1.978 RESID 18 (Y): CB 38.496 38.496 40.572 -2.076 RESID 18 (Y): H 7.661 7.661 8.121 -0.460 RESID 19 (K): N 120.140 120.140 121.632 -1.492 RESID 19 (K): HA 4.941 4.941 4.541 0.400 RESID 19 (K): C 176.321 176.321 174.580 1.741 RESID 19 (K): CA 54.564 54.564 54.197 0.367 RESID 19 (K): CB 36.018 36.018 36.171 -0.153 RESID 19 (K): H 8.395 8.395 8.380 0.015 RESID 20 (C): N 131.127 131.127 124.564 6.563 RESID 20 (C): HA 4.931 4.931 4.985 -0.054 RESID 20 (C): C 176.321 176.321 174.241 2.080 RESID 20 (C): CA 57.292 57.292 55.750 1.542 RESID 20 (C): CB 30.866 30.866 26.976 3.890 RESID 20 (C): H 9.391 9.391 8.509 0.882 RESID 21 (P): HA 4.400 4.400 4.376 0.024 RESID 21 (P): C 176.764 176.764 176.634 0.130 RESID 21 (P): CA 64.435 64.435 64.615 -0.181 RESID 21 (P): CB 32.325 32.325 31.600 0.725 RESID 22 (K): N 120.217 120.217 118.868 1.349 RESID 22 (K): HA 4.198 4.198 4.372 -0.174 RESID 22 (K): C 176.798 176.798 177.763 -0.965 RESID 22 (K): CA 57.627 57.627 57.256 0.371 RESID 22 (K): CB 33.262 33.262 32.663 0.599 RESID 22 (K): H 8.550 8.550 8.165 0.385 RESID 23 (C): N 115.450 115.450 114.170 1.280 RESID 23 (C): HA 4.987 4.987 4.961 0.026 RESID 23 (C): C 176.434 176.434 176.238 0.196 RESID 23 (C): CA 58.155 58.155 58.393 -0.238 RESID 23 (C): CB 32.482 32.482 29.956 2.526 RESID 23 (C): H 7.886 7.886 8.184 -0.298 RESID 24 (G): N 112.961 112.961 110.366 2.595 RESID 24 (G): C 173.369 173.369 173.759 -0.390 RESID 24 (G): CA 46.152 46.152 45.195 0.957 RESID 24 (G): H 7.958 7.958 8.215 -0.257 RESID 25 (V): N 123.968 123.968 119.759 4.209 RESID 25 (V): HA 3.979 3.979 4.040 -0.061 RESID 25 (V): C 173.934 173.934 174.439 -0.505 RESID 25 (V): CA 63.136 63.136 60.808 2.328 RESID 25 (V): CB 31.959 31.959 33.404 -1.445 RESID 25 (V): H 8.348 8.348 7.372 0.976 RESID 26 (R): N 125.641 125.641 124.500 1.141 RESID 26 (R): HA 5.260 5.260 4.599 0.661 RESID 26 (R): C 177.008 177.008 175.468 1.540 RESID 26 (R): CA 53.328 53.328 53.667 -0.339 RESID 26 (R): CB 29.323 29.323 31.472 -2.149 RESID 26 (R): H 8.379 8.379 8.254 0.125 RESID 27 (Y): N 117.706 117.706 118.314 -0.608 RESID 27 (Y): HA 6.693 6.693 5.100 1.593 RESID 27 (Y): C 175.404 175.404 176.231 -0.827 RESID 27 (Y): CA 55.476 55.476 54.449 1.027 RESID 27 (Y): CB 41.903 41.903 39.924 1.979 RESID 27 (Y): H 8.631 8.631 8.302 0.329 RESID 28 (C): N 118.515 118.515 116.108 2.407 RESID 28 (C): HA 4.905 4.905 5.043 -0.138 RESID 28 (C): C 176.186 176.186 174.714 1.472 RESID 28 (C): CA 58.614 58.614 57.881 0.733 RESID 28 (C): CB 34.827 34.827 28.092 6.735 RESID 28 (C): H 8.817 8.817 8.368 0.449 RESID 29 (S): N 114.067 114.067 112.514 1.553 RESID 29 (S): HA 4.877 4.877 4.253 0.624 RESID 29 (S): C 178.077 178.077 173.750 4.327 RESID 29 (S): CA 57.260 57.260 57.364 -0.104 RESID 29 (S): CB 65.051 65.051 64.000 1.051 RESID 29 (S): H 7.400 7.400 7.386 0.014 RESID 30 (L): HA 4.039 4.039 3.969 0.070 RESID 30 (L): C 178.077 178.077 178.542 -0.465 RESID 30 (L): CA 57.451 57.451 57.593 -0.142 RESID 30 (L): CB 41.229 41.229 41.484 -0.255 RESID 30 (L): H 6.951 6.951 8.534 -1.583 RESID 31 (K): N 118.534 118.534 119.271 -0.737 RESID 31 (K): HA 3.790 3.790 4.083 -0.293 RESID 31 (K): C 179.162 179.162 177.629 1.533 RESID 31 (K): CA 59.867 59.867 58.808 1.059 RESID 31 (K): CB 31.907 31.907 31.613 0.294 RESID 31 (K): H 8.030 8.030 7.709 0.321 RESID 32 (C): N 118.700 118.700 116.734 1.966 RESID 32 (C): HA 3.985 3.985 4.636 -0.651 RESID 32 (C): C 176.766 176.766 177.112 -0.346 RESID 32 (C): CA 65.679 65.679 59.557 6.122 RESID 32 (C): CB 29.549 29.549 27.762 1.787 RESID 32 (C): H 7.424 7.424 7.657 -0.233 RESID 33 (Y): N 118.151 118.151 123.695 -5.544 RESID 33 (Y): HA 3.110 3.110 3.450 -0.340 RESID 33 (Y): C 178.549 178.549 176.533 2.016 RESID 33 (Y): CA 61.187 61.187 58.945 2.242 RESID 33 (Y): CB 38.846 38.846 37.769 1.077 RESID 33 (Y): H 7.918 7.918 8.140 -0.222 RESID 34 (K): N 114.631 114.631 117.969 -3.338 RESID 34 (K): HA 3.922 3.922 4.270 -0.348 RESID 34 (K): C 174.991 174.991 175.299 -0.308 RESID 34 (K): CA 55.951 55.951 55.518 0.433 RESID 34 (K): CB 32.145 32.145 31.174 0.972 RESID 34 (K): H 7.939 7.939 7.816 0.123 RESID 35 (D): N 121.194 121.194 120.187 1.007 RESID 35 (D): HA 4.294 4.294 4.702 -0.408 RESID 35 (D): C 175.480 175.480 174.972 0.508 RESID 35 (D): CA 54.339 54.339 53.444 0.895 RESID 35 (D): CB 40.361 40.361 42.811 -2.450 RESID 35 (D): H 7.115 7.115 7.779 -0.664 RESID 36 (A): N 130.311 130.311 126.275 4.036 RESID 36 (A): HA 3.887 3.887 4.948 -1.061 RESID 36 (A): C 177.717 177.717 176.352 1.365 RESID 36 (A): CA 53.526 53.526 51.684 1.842 RESID 36 (A): CB 18.711 18.711 19.014 -0.303 RESID 36 (A): H 8.073 8.073 8.465 -0.392 RESID 37 (A): N 117.133 117.133 122.574 -5.441 RESID 37 (A): HA 4.086 4.086 4.435 -0.349 RESID 37 (A): C 178.989 178.989 178.473 0.516 RESID 37 (A): CA 53.211 53.211 53.424 -0.213 RESID 37 (A): CB 19.147 19.147 20.325 -1.178 RESID 37 (A): H 7.839 7.839 8.904 -1.065 RESID 38 (K): N 114.127 114.127 116.895 -2.768 RESID 38 (K): HA 4.295 4.295 4.469 -0.174 RESID 38 (K): C 175.690 175.690 177.151 -1.461 RESID 38 (K): CA 56.203 56.203 57.140 -0.937 RESID 38 (K): CB 36.148 36.148 34.239 1.909 RESID 38 (K): H 7.292 7.292 9.064 -1.772 RESID 39 (H): N 122.110 122.110 122.283 -0.173 RESID 39 (H): HA 4.763 4.763 4.617 0.146 RESID 39 (H): C 171.783 171.783 173.359 -1.576 RESID 39 (H): CA 52.635 52.635 55.240 -2.605 RESID 39 (H): CB 27.629 27.629 29.538 -1.909 RESID 39 (H): H 8.393 8.393 8.460 -0.067 RESID 40 (V): N 123.393 123.393 127.833 -4.440 RESID 40 (V): HA 3.747 3.747 4.295 -0.548 RESID 40 (V): C 175.292 175.292 175.380 -0.088 RESID 40 (V): CA 61.164 61.164 61.355 -0.191 RESID 40 (V): CB 34.132 34.132 33.905 0.227 RESID 40 (V): H 7.811 7.811 8.036 -0.225 RESID 41 (H): N 125.669 125.669 128.855 -3.186 RESID 41 (H): HA 4.878 4.878 4.581 0.297 RESID 41 (H): C 174.640 174.640 174.534 0.106 RESID 41 (H): CA 52.900 52.900 56.098 -3.198 RESID 41 (H): CB 30.067 30.067 28.657 1.410 RESID 41 (H): H 8.512 8.512 8.801 -0.289 RESID 42 (K): N 123.564 123.564 124.783 -1.219 RESID 42 (K): C 176.739 176.739 176.191 0.548 RESID 42 (K): CA 56.320 56.320 55.980 0.340 RESID 42 (K): CB 33.229 33.229 33.680 -0.451 RESID 42 (K): H 8.668 8.668 8.016 0.652 RESID 43 (E): N 122.633 122.633 123.177 -0.544 RESID 43 (E): HA 4.110 4.110 4.417 -0.307 RESID 43 (E): C 176.569 176.569 175.796 0.773 RESID 43 (E): CA 57.097 57.097 56.385 0.713 RESID 43 (E): CB 29.948 29.948 29.686 0.262 RESID 43 (E): H 8.590 8.590 8.598 -0.008 RESID 44 (S): N 115.147 115.147 114.505 0.642 RESID 44 (S): HA 4.268 4.268 4.644 -0.376 RESID 44 (S): C 174.336 174.336 173.827 0.509 RESID 44 (S): CA 58.348 58.348 57.337 1.011 RESID 44 (S): CB 63.724 63.724 64.651 -0.927 RESID 44 (S): H 8.105 8.105 7.814 0.291 RESID 45 (E): N 122.849 122.849 121.885 0.964 RESID 45 (E): HA 4.163 4.163 4.418 -0.255 RESID 45 (E): C 175.304 175.304 175.559 -0.255 RESID 45 (E): CA 56.412 56.412 56.756 -0.344 RESID 45 (E): CB 30.130 30.130 29.761 0.369 RESID 45 (E): H 8.183 8.183 8.631 -0.448 N HA C CA CB H RESID 1 (M): ----- -0.703 ----- 2.580 -0.332 ----- RESID 2 (V): ----- ----- -0.330 -7.491 0.602 ----- RESID 3 (S): 7.199 -0.211 1.689 4.114 ----- 0.408 RESID 4 (S): 3.930 0.056 0.786 -0.500 1.246 -0.141 RESID 5 (A): 3.172 -0.148 1.233 0.733 -0.845 0.082 RESID 6 (V): -0.379 -0.378 1.270 0.378 -2.466 -0.255 RESID 7 (K): -0.197 -0.492 -0.557 1.098 0.275 -0.203 RESID 8 (C): -1.439 -0.755 1.010 0.072 4.415 -0.332 RESID 9 (G): 2.451 ----- -2.186 0.012 ----- 0.439 RESID 10 (I): 4.025 -0.265 0.548 0.240 -1.174 1.588 RESID 11 (C): 4.559 -0.066 1.582 1.369 2.555 0.968 RESID 12 (R): -3.700 0.113 -0.919 1.004 -0.029 -1.239 RESID 13 (G): 4.742 ----- -0.571 -1.113 ----- 0.955 RESID 14 (V): -1.725 -0.688 0.617 2.400 -0.087 -0.571 RESID 15 (D): 0.580 -0.498 -0.649 0.635 -0.771 -0.138 RESID 16 (G): 1.720 ----- -1.625 1.933 ----- -0.174 RESID 17 (K): -1.591 -0.352 -2.008 -1.063 0.619 -0.371 RESID 18 (Y): -0.204 -0.211 -0.339 -1.978 -2.076 -0.460 RESID 19 (K): -1.492 0.400 1.741 0.367 -0.153 0.015 RESID 20 (C): 6.563 -0.054 2.080 1.542 3.890 0.882 RESID 21 (P): ----- 0.024 0.130 -0.181 0.725 ----- RESID 22 (K): 1.349 -0.174 -0.965 0.371 0.599 0.385 RESID 23 (C): 1.280 0.026 0.196 -0.238 2.526 -0.298 RESID 24 (G): 2.595 ----- -0.390 0.957 ----- -0.257 RESID 25 (V): 4.209 -0.061 -0.505 2.328 -1.445 0.976 RESID 26 (R): 1.141 0.661 1.540 -0.339 -2.149 0.125 RESID 27 (Y): -0.608 1.593 -0.827 1.027 1.979 0.329 RESID 28 (C): 2.407 -0.138 1.472 0.733 6.735 0.449 RESID 29 (S): 1.553 0.624 4.327 -0.104 1.051 0.014 RESID 30 (L): ----- 0.070 -0.465 -0.142 -0.255 -1.583 RESID 31 (K): -0.737 -0.293 1.533 1.059 0.294 0.321 RESID 32 (C): 1.966 -0.651 -0.346 6.122 1.787 -0.233 RESID 33 (Y): -5.544 -0.340 2.016 2.242 1.077 -0.222 RESID 34 (K): -3.338 -0.348 -0.308 0.433 0.972 0.123 RESID 35 (D): 1.007 -0.408 0.508 0.895 -2.450 -0.664 RESID 36 (A): 4.036 -1.061 1.365 1.842 -0.303 -0.392 RESID 37 (A): -5.441 -0.349 0.516 -0.213 -1.178 -1.065 RESID 38 (K): -2.768 -0.174 -1.461 -0.937 1.909 -1.772 RESID 39 (H): -0.173 0.146 -1.576 -2.605 -1.909 -0.067 RESID 40 (V): -4.440 -0.548 -0.088 -0.191 0.227 -0.225 RESID 41 (H): -3.186 0.297 0.106 -3.198 1.410 -0.289 RESID 42 (K): -1.219 ----- 0.548 0.340 -0.451 0.652 RESID 43 (E): -0.544 -0.307 0.773 0.713 0.262 -0.008 RESID 44 (S): 0.642 -0.376 0.509 1.011 -0.927 0.291 RESID 45 (E): 0.964 -0.255 -0.255 -0.344 0.369 -0.448 DATA CS_STAT_INFO N RMS: 3.063 ppm Count: 41 Average Difference: -0.570 +/- 3.046 ppm DATA CS_STAT_INFO HA RMS: 0.514 ppm Count: 48 Average Difference: 0.185 +/- 0.484 ppm DATA CS_STAT_INFO C RMS: 1.281 ppm Count: 44 Average Difference: -0.266 +/- 1.267 ppm DATA CS_STAT_INFO CA RMS: 1.976 ppm Count: 46 Average Difference: -0.398 +/- 1.957 ppm DATA CS_STAT_INFO CB RMS: 1.881 ppm Count: 41 Average Difference: -0.387 +/- 1.864 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 42 Average Difference: 0.057 +/- 0.661 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID -1 (P): HA 4.293 4.293 4.523 -0.230 RESID -1 (P): CA 63.002 63.002 63.053 -0.051 RESID -1 (P): CB 32.218 32.218 30.016 2.202 RESID 1 (M): HA 3.967 3.967 4.652 -0.685 RESID 1 (M): CA 57.335 57.335 55.443 1.892 RESID 1 (M): CB 34.180 34.180 34.408 -0.228 RESID 2 (V): C 175.654 175.654 176.091 -0.437 RESID 2 (V): CA 55.183 55.183 63.400 -8.217 RESID 2 (V): CB 33.173 33.173 32.537 0.636 RESID 3 (S): N 121.996 121.996 115.406 6.590 RESID 3 (S): HA 4.323 4.323 4.538 -0.215 RESID 3 (S): C 176.021 176.021 174.884 1.137 RESID 3 (S): CA 62.208 62.208 58.393 3.815 RESID 3 (S): H 8.103 8.103 8.138 -0.035 RESID 4 (S): N 119.715 119.715 118.016 1.699 RESID 4 (S): HA 4.317 4.317 4.393 -0.076 RESID 4 (S): C 174.010 174.010 174.898 -0.888 RESID 4 (S): CA 58.177 58.177 59.409 -1.232 RESID 4 (S): CB 63.763 63.763 63.798 -0.035 RESID 4 (S): H 8.298 8.298 8.025 0.273 RESID 5 (A): N 126.016 126.016 124.126 1.890 RESID 5 (A): HA 4.169 4.169 4.328 -0.159 RESID 5 (A): C 177.297 177.297 176.811 0.486 RESID 5 (A): CA 52.384 52.384 52.162 0.222 RESID 5 (A): CB 19.106 19.106 19.551 -0.445 RESID 5 (A): H 8.119 8.119 7.927 0.192 RESID 6 (V): N 119.174 119.174 118.675 0.499 RESID 6 (V): HA 3.948 3.948 4.351 -0.403 RESID 6 (V): C 175.743 175.743 175.134 0.609 RESID 6 (V): CA 61.668 61.668 59.869 1.799 RESID 6 (V): CB 32.841 32.841 34.231 -1.390 RESID 6 (V): H 7.861 7.861 7.626 0.235 RESID 7 (K): N 123.999 123.999 119.992 4.007 RESID 7 (K): HA 4.167 4.167 4.787 -0.620 RESID 7 (K): C 175.665 175.665 175.457 0.208 RESID 7 (K): CA 55.290 55.290 53.703 1.587 RESID 7 (K): CB 33.541 33.541 33.804 -0.264 RESID 7 (K): H 8.054 8.054 8.137 -0.083 RESID 8 (C): N 121.428 121.428 124.756 -3.328 RESID 8 (C): HA 3.643 3.643 4.420 -0.777 RESID 8 (C): C 177.383 177.383 176.855 0.528 RESID 8 (C): CA 59.766 59.766 59.847 -0.081 RESID 8 (C): CB 30.909 30.909 27.073 3.836 RESID 8 (C): H 8.539 8.539 8.773 -0.234 RESID 9 (G): N 118.862 118.862 117.499 1.363 RESID 9 (G): C 172.770 172.770 174.560 -1.790 RESID 9 (G): CA 46.144 46.144 45.864 0.280 RESID 9 (G): H 9.365 9.365 9.162 0.203 RESID 10 (I): N 122.885 122.885 120.061 2.824 RESID 10 (I): HA 3.982 3.982 4.304 -0.322 RESID 10 (I): C 175.980 175.980 176.435 -0.455 RESID 10 (I): CA 63.056 63.056 62.674 0.382 RESID 10 (I): CB 37.944 37.944 39.207 -1.263 RESID 10 (I): H 8.972 8.972 7.556 1.416 RESID 11 (C): N 118.245 118.245 114.314 3.931 RESID 11 (C): HA 4.649 4.649 4.863 -0.214 RESID 11 (C): C 176.780 176.780 175.092 1.688 RESID 11 (C): CA 59.094 59.094 57.958 1.136 RESID 11 (C): CB 31.972 31.972 30.730 1.242 RESID 11 (C): H 8.466 8.466 7.782 0.684 RESID 12 (R): N 116.067 116.067 120.535 -4.468 RESID 12 (R): HA 4.216 4.216 4.116 0.100 RESID 12 (R): C 175.637 175.637 176.376 -0.739 RESID 12 (R): CA 57.960 57.960 56.493 1.467 RESID 12 (R): CB 27.104 27.104 26.625 0.479 RESID 12 (R): H 7.255 7.255 8.615 -1.360 RESID 13 (G): N 109.951 109.951 107.366 2.585 RESID 13 (G): C 173.169 173.169 173.852 -0.683 RESID 13 (G): CA 44.304 44.304 45.919 -1.615 RESID 13 (G): H 8.795 8.795 8.105 0.690 RESID 14 (V): N 113.644 113.644 115.290 -1.646 RESID 14 (V): HA 4.044 4.044 4.743 -0.699 RESID 14 (V): C 174.970 174.970 174.308 0.662 RESID 14 (V): CA 61.231 61.231 59.065 2.167 RESID 14 (V): CB 33.838 33.838 33.962 -0.124 RESID 14 (V): H 7.266 7.266 7.762 -0.496 RESID 15 (D): N 119.913 119.913 120.669 -0.756 RESID 15 (D): HA 4.231 4.231 4.846 -0.615 RESID 15 (D): C 176.279 176.279 177.158 -0.879 RESID 15 (D): CA 55.023 55.023 55.805 -0.782 RESID 15 (D): CB 39.947 39.947 40.982 -1.035 RESID 15 (D): H 8.223 8.223 8.456 -0.233 RESID 16 (G): N 109.534 109.534 107.805 1.729 RESID 16 (G): C 173.120 173.120 174.741 -1.621 RESID 16 (G): CA 46.096 46.096 44.530 1.566 RESID 16 (G): H 8.617 8.617 8.257 0.360 RESID 17 (K): N 121.534 121.534 123.325 -1.791 RESID 17 (K): HA 3.645 3.645 4.075 -0.430 RESID 17 (K): C 175.029 175.029 176.911 -1.882 RESID 17 (K): CA 57.511 57.511 57.846 -0.335 RESID 17 (K): CB 33.144 33.144 32.676 0.468 RESID 17 (K): H 7.318 7.318 7.847 -0.529 RESID 18 (Y): N 119.391 119.391 120.425 -1.034 RESID 18 (Y): HA 4.452 4.452 4.689 -0.237 RESID 18 (Y): C 174.241 174.241 174.432 -0.191 RESID 18 (Y): CA 55.548 55.548 57.461 -1.913 RESID 18 (Y): CB 38.496 38.496 41.238 -2.742 RESID 18 (Y): H 7.661 7.661 8.303 -0.642 RESID 19 (K): N 120.140 120.140 121.694 -1.554 RESID 19 (K): HA 4.941 4.941 4.573 0.368 RESID 19 (K): C 176.321 176.321 174.463 1.858 RESID 19 (K): CA 54.564 54.564 54.237 0.327 RESID 19 (K): CB 36.018 36.018 36.248 -0.230 RESID 19 (K): H 8.395 8.395 8.425 -0.030 RESID 20 (C): N 131.127 131.127 124.110 7.017 RESID 20 (C): HA 4.931 4.931 5.047 -0.116 RESID 20 (C): C 176.321 176.321 173.952 2.369 RESID 20 (C): CA 57.292 57.292 55.568 1.724 RESID 20 (C): CB 30.866 30.866 27.208 3.658 RESID 20 (C): H 9.391 9.391 8.649 0.742 RESID 21 (P): HA 4.400 4.400 4.413 -0.013 RESID 21 (P): C 176.764 176.764 176.505 0.259 RESID 21 (P): CA 64.435 64.435 64.407 0.028 RESID 21 (P): CB 32.325 32.325 31.551 0.774 RESID 22 (K): N 120.217 120.217 117.083 3.134 RESID 22 (K): HA 4.198 4.198 4.500 -0.302 RESID 22 (K): C 176.798 176.798 178.361 -1.563 RESID 22 (K): CA 57.627 57.627 57.603 0.024 RESID 22 (K): CB 33.262 33.262 33.033 0.229 RESID 22 (K): H 8.550 8.550 8.015 0.535 RESID 23 (C): N 115.450 115.450 113.841 1.609 RESID 23 (C): HA 4.987 4.987 4.793 0.194 RESID 23 (C): C 176.434 176.434 175.929 0.505 RESID 23 (C): CA 58.155 58.155 57.823 0.332 RESID 23 (C): CB 32.482 32.482 29.267 3.215 RESID 23 (C): H 7.886 7.886 8.012 -0.126 RESID 24 (G): N 112.961 112.961 109.802 3.159 RESID 24 (G): C 173.369 173.369 174.586 -1.217 RESID 24 (G): CA 46.152 46.152 45.105 1.047 RESID 24 (G): H 7.958 7.958 8.381 -0.423 RESID 25 (V): N 123.968 123.968 120.821 3.147 RESID 25 (V): HA 3.979 3.979 3.994 -0.015 RESID 25 (V): C 173.934 173.934 174.011 -0.077 RESID 25 (V): CA 63.136 63.136 61.566 1.570 RESID 25 (V): CB 31.959 31.959 32.759 -0.800 RESID 25 (V): H 8.348 8.348 7.083 1.265 RESID 26 (R): N 125.641 125.641 125.746 -0.105 RESID 26 (R): HA 5.260 5.260 4.647 0.613 RESID 26 (R): C 177.008 177.008 175.440 1.568 RESID 26 (R): CA 53.328 53.328 53.600 -0.272 RESID 26 (R): CB 29.323 29.323 31.125 -1.802 RESID 26 (R): H 8.379 8.379 8.387 -0.008 RESID 27 (Y): N 117.706 117.706 119.388 -1.682 RESID 27 (Y): HA 6.693 6.693 5.055 1.638 RESID 27 (Y): C 175.404 175.404 176.639 -1.235 RESID 27 (Y): CA 55.476 55.476 54.218 1.258 RESID 27 (Y): CB 41.903 41.903 39.576 2.327 RESID 27 (Y): H 8.631 8.631 7.989 0.642 RESID 28 (C): N 118.515 118.515 115.604 2.911 RESID 28 (C): HA 4.905 4.905 4.964 -0.059 RESID 28 (C): C 176.186 176.186 175.027 1.159 RESID 28 (C): CA 58.614 58.614 58.651 -0.037 RESID 28 (C): CB 34.827 34.827 28.030 6.797 RESID 28 (C): H 8.817 8.817 8.392 0.425 RESID 29 (S): N 114.067 114.067 111.881 2.186 RESID 29 (S): HA 4.877 4.877 4.250 0.627 RESID 29 (S): C 178.077 178.077 173.433 4.644 RESID 29 (S): CA 57.260 57.260 57.365 -0.105 RESID 29 (S): CB 65.051 65.051 64.475 0.576 RESID 29 (S): H 7.400 7.400 7.436 -0.036 RESID 30 (L): HA 4.039 4.039 4.151 -0.112 RESID 30 (L): C 178.077 178.077 177.294 0.783 RESID 30 (L): CA 57.451 57.451 57.281 0.170 RESID 30 (L): CB 41.229 41.229 41.584 -0.355 RESID 30 (L): H 6.951 6.951 8.272 -1.321 RESID 31 (K): N 118.534 118.534 117.429 1.105 RESID 31 (K): HA 3.790 3.790 4.013 -0.223 RESID 31 (K): C 179.162 179.162 177.454 1.708 RESID 31 (K): CA 59.867 59.867 58.800 1.067 RESID 31 (K): CB 31.907 31.907 31.423 0.484 RESID 31 (K): H 8.030 8.030 8.386 -0.356 RESID 32 (C): N 118.700 118.700 116.252 2.448 RESID 32 (C): HA 3.985 3.985 4.711 -0.726 RESID 32 (C): C 176.766 176.766 176.361 0.405 RESID 32 (C): CA 65.679 65.679 59.363 6.316 RESID 32 (C): CB 29.549 29.549 27.927 1.622 RESID 32 (C): H 7.424 7.424 7.594 -0.170 RESID 33 (Y): N 118.151 118.151 123.140 -4.989 RESID 33 (Y): HA 3.110 3.110 3.463 -0.353 RESID 33 (Y): C 178.549 178.549 176.563 1.986 RESID 33 (Y): CA 61.187 61.187 58.803 2.384 RESID 33 (Y): CB 38.846 38.846 37.761 1.085 RESID 33 (Y): H 7.918 7.918 7.705 0.213 RESID 34 (K): N 114.631 114.631 118.683 -4.052 RESID 34 (K): HA 3.922 3.922 4.202 -0.280 RESID 34 (K): C 174.991 174.991 175.236 -0.245 RESID 34 (K): CA 55.951 55.951 55.572 0.380 RESID 34 (K): CB 32.145 32.145 30.903 1.242 RESID 34 (K): H 7.939 7.939 7.663 0.276 RESID 35 (D): N 121.194 121.194 120.039 1.155 RESID 35 (D): HA 4.294 4.294 4.737 -0.443 RESID 35 (D): C 175.480 175.480 174.940 0.540 RESID 35 (D): CA 54.339 54.339 53.112 1.227 RESID 35 (D): CB 40.361 40.361 43.061 -2.700 RESID 35 (D): H 7.115 7.115 7.856 -0.741 RESID 36 (A): N 130.311 130.311 125.669 4.642 RESID 36 (A): HA 3.887 3.887 4.965 -1.078 RESID 36 (A): C 177.717 177.717 176.879 0.838 RESID 36 (A): CA 53.526 53.526 51.837 1.689 RESID 36 (A): CB 18.711 18.711 19.464 -0.753 RESID 36 (A): H 8.073 8.073 8.445 -0.372 RESID 37 (A): N 117.133 117.133 122.889 -5.756 RESID 37 (A): HA 4.086 4.086 4.307 -0.221 RESID 37 (A): C 178.989 178.989 178.773 0.216 RESID 37 (A): CA 53.211 53.211 53.925 -0.715 RESID 37 (A): CB 19.147 19.147 20.045 -0.898 RESID 37 (A): H 7.839 7.839 8.534 -0.695 RESID 38 (K): N 114.127 114.127 115.922 -1.795 RESID 38 (K): HA 4.295 4.295 4.489 -0.194 RESID 38 (K): C 175.690 175.690 176.761 -1.071 RESID 38 (K): CA 56.203 56.203 56.799 -0.596 RESID 38 (K): CB 36.148 36.148 34.456 1.692 RESID 38 (K): H 7.292 7.292 9.139 -1.847 RESID 39 (H): N 122.110 122.110 122.203 -0.093 RESID 39 (H): HA 4.763 4.763 4.559 0.204 RESID 39 (H): C 171.783 171.783 173.289 -1.506 RESID 39 (H): CA 52.635 52.635 55.845 -3.210 RESID 39 (H): CB 27.629 27.629 30.045 -2.416 RESID 39 (H): H 8.393 8.393 8.045 0.348 RESID 40 (V): N 123.393 123.393 127.485 -4.092 RESID 40 (V): HA 3.747 3.747 4.335 -0.588 RESID 40 (V): C 175.292 175.292 175.034 0.258 RESID 40 (V): CA 61.164 61.164 61.429 -0.265 RESID 40 (V): CB 34.132 34.132 34.832 -0.700 RESID 40 (V): H 7.811 7.811 8.516 -0.705 RESID 41 (H): N 125.669 125.669 126.802 -1.133 RESID 41 (H): HA 4.878 4.878 4.767 0.111 RESID 41 (H): C 174.640 174.640 175.350 -0.710 RESID 41 (H): CA 52.900 52.900 55.545 -2.645 RESID 41 (H): CB 30.067 30.067 30.130 -0.063 RESID 41 (H): H 8.512 8.512 8.563 -0.051 RESID 42 (K): N 123.564 123.564 125.637 -2.073 RESID 42 (K): C 176.739 176.739 176.221 0.518 RESID 42 (K): CA 56.320 56.320 55.411 0.909 RESID 42 (K): CB 33.229 33.229 33.202 0.027 RESID 42 (K): H 8.668 8.668 8.526 0.142 RESID 43 (E): N 122.633 122.633 120.387 2.246 RESID 43 (E): HA 4.110 4.110 4.194 -0.084 RESID 43 (E): C 176.569 176.569 175.778 0.791 RESID 43 (E): CA 57.097 57.097 56.974 0.123 RESID 43 (E): CB 29.948 29.948 28.903 1.045 RESID 43 (E): H 8.590 8.590 8.545 0.045 RESID 44 (S): N 115.147 115.147 118.860 -3.713 RESID 44 (S): HA 4.268 4.268 4.468 -0.200 RESID 44 (S): C 174.336 174.336 175.330 -0.994 RESID 44 (S): CA 58.348 58.348 59.163 -0.814 RESID 44 (S): CB 63.724 63.724 63.978 -0.254 RESID 44 (S): H 8.105 8.105 8.142 -0.037 RESID 45 (E): N 122.849 122.849 122.309 0.540 RESID 45 (E): HA 4.163 4.163 4.373 -0.210 RESID 45 (E): C 175.304 175.304 176.001 -0.697 RESID 45 (E): CA 56.412 56.412 56.084 0.328 RESID 45 (E): CB 30.130 30.130 27.803 2.327 RESID 45 (E): H 8.183 8.183 8.556 -0.373 N HA C CA CB H RESID 1 (M): ----- -0.685 ----- 1.892 -0.228 ----- RESID 2 (V): ----- ----- -0.437 -8.217 0.636 ----- RESID 3 (S): 6.590 -0.215 1.137 3.815 ----- -0.035 RESID 4 (S): 1.699 -0.076 -0.888 -1.232 -0.035 0.273 RESID 5 (A): 1.890 -0.159 0.486 0.222 -0.445 0.192 RESID 6 (V): 0.499 -0.403 0.609 1.799 -1.390 0.235 RESID 7 (K): 4.007 -0.620 0.208 1.587 -0.264 -0.083 RESID 8 (C): -3.328 -0.777 0.528 -0.081 3.836 -0.234 RESID 9 (G): 1.363 ----- -1.790 0.280 ----- 0.203 RESID 10 (I): 2.824 -0.322 -0.455 0.382 -1.263 1.416 RESID 11 (C): 3.931 -0.214 1.688 1.136 1.242 0.684 RESID 12 (R): -4.468 0.100 -0.739 1.467 0.479 -1.360 RESID 13 (G): 2.585 ----- -0.683 -1.615 ----- 0.690 RESID 14 (V): -1.646 -0.699 0.662 2.167 -0.124 -0.496 RESID 15 (D): -0.756 -0.615 -0.879 -0.782 -1.035 -0.233 RESID 16 (G): 1.729 ----- -1.621 1.566 ----- 0.360 RESID 17 (K): -1.791 -0.430 -1.882 -0.335 0.468 -0.529 RESID 18 (Y): -1.034 -0.237 -0.191 -1.913 -2.742 -0.642 RESID 19 (K): -1.554 0.368 1.858 0.327 -0.230 -0.030 RESID 20 (C): 7.017 -0.116 2.369 1.724 3.658 0.742 RESID 21 (P): ----- -0.013 0.259 0.028 0.774 ----- RESID 22 (K): 3.134 -0.302 -1.563 0.024 0.229 0.535 RESID 23 (C): 1.609 0.194 0.505 0.332 3.215 -0.126 RESID 24 (G): 3.159 ----- -1.217 1.047 ----- -0.423 RESID 25 (V): 3.147 -0.015 -0.077 1.570 -0.800 1.265 RESID 26 (R): -0.105 0.613 1.568 -0.272 -1.802 -0.008 RESID 27 (Y): -1.682 1.638 -1.235 1.258 2.327 0.642 RESID 28 (C): 2.911 -0.059 1.159 -0.037 6.797 0.425 RESID 29 (S): 2.186 0.627 4.644 -0.105 0.576 -0.036 RESID 30 (L): ----- -0.112 0.783 0.170 -0.355 -1.321 RESID 31 (K): 1.105 -0.223 1.708 1.067 0.484 -0.356 RESID 32 (C): 2.448 -0.726 0.405 6.316 1.622 -0.170 RESID 33 (Y): -4.989 -0.353 1.986 2.384 1.085 0.213 RESID 34 (K): -4.052 -0.280 -0.245 0.380 1.242 0.276 RESID 35 (D): 1.155 -0.443 0.540 1.227 -2.700 -0.741 RESID 36 (A): 4.642 -1.078 0.838 1.689 -0.753 -0.372 RESID 37 (A): -5.756 -0.221 0.216 -0.715 -0.898 -0.695 RESID 38 (K): -1.795 -0.194 -1.071 -0.596 1.692 -1.847 RESID 39 (H): -0.093 0.204 -1.506 -3.210 -2.416 0.348 RESID 40 (V): -4.092 -0.588 0.258 -0.265 -0.700 -0.705 RESID 41 (H): -1.133 0.111 -0.710 -2.645 -0.063 -0.051 RESID 42 (K): -2.073 ----- 0.518 0.909 0.027 0.142 RESID 43 (E): 2.246 -0.084 0.791 0.123 1.045 0.045 RESID 44 (S): -3.713 -0.200 -0.994 -0.814 -0.254 -0.037 RESID 45 (E): 0.540 -0.210 -0.697 0.328 2.327 -0.373 DATA CS_STAT_INFO N RMS: 3.080 ppm Count: 41 Average Difference: -0.448 +/- 3.085 ppm DATA CS_STAT_INFO HA RMS: 0.519 ppm Count: 48 Average Difference: 0.195 +/- 0.486 ppm DATA CS_STAT_INFO C RMS: 1.290 ppm Count: 44 Average Difference: -0.156 +/- 1.295 ppm DATA CS_STAT_INFO CA RMS: 2.034 ppm Count: 46 Average Difference: -0.311 +/- 2.032 ppm DATA CS_STAT_INFO CB RMS: 1.879 ppm Count: 41 Average Difference: -0.426 +/- 1.853 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 42 Average Difference: 0.053 +/- 0.638 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID -1 (P): HA 4.293 4.293 4.289 0.004 RESID -1 (P): CA 63.002 63.002 64.191 -1.189 RESID -1 (P): CB 32.218 32.218 31.936 0.282 RESID 1 (M): HA 3.967 3.967 4.651 -0.684 RESID 1 (M): CA 57.335 57.335 54.356 2.979 RESID 1 (M): CB 34.180 34.180 34.552 -0.372 RESID 2 (V): C 175.654 175.654 176.395 -0.741 RESID 2 (V): CA 55.183 55.183 62.623 -7.440 RESID 2 (V): CB 33.173 33.173 32.196 0.977 RESID 3 (S): N 121.996 121.996 115.517 6.479 RESID 3 (S): HA 4.323 4.323 4.528 -0.205 RESID 3 (S): C 176.021 176.021 173.717 2.304 RESID 3 (S): CA 62.208 62.208 58.489 3.719 RESID 3 (S): H 8.103 8.103 7.841 0.262 RESID 4 (S): N 119.715 119.715 114.663 5.052 RESID 4 (S): HA 4.317 4.317 4.220 0.097 RESID 4 (S): C 174.010 174.010 173.156 0.854 RESID 4 (S): CA 58.177 58.177 59.079 -0.902 RESID 4 (S): CB 63.763 63.763 61.725 2.038 RESID 4 (S): H 8.298 8.298 8.532 -0.234 RESID 5 (A): N 126.016 126.016 122.458 3.558 RESID 5 (A): HA 4.169 4.169 4.642 -0.473 RESID 5 (A): C 177.297 177.297 175.903 1.394 RESID 5 (A): CA 52.384 52.384 51.440 0.944 RESID 5 (A): CB 19.106 19.106 21.251 -2.145 RESID 5 (A): H 8.119 8.119 7.862 0.257 RESID 6 (V): N 119.174 119.174 120.405 -1.231 RESID 6 (V): HA 3.948 3.948 4.382 -0.434 RESID 6 (V): C 175.743 175.743 174.612 1.131 RESID 6 (V): CA 61.668 61.668 61.112 0.555 RESID 6 (V): CB 32.841 32.841 35.074 -2.233 RESID 6 (V): H 7.861 7.861 8.186 -0.325 RESID 7 (K): N 123.999 123.999 124.829 -0.830 RESID 7 (K): HA 4.167 4.167 4.664 -0.497 RESID 7 (K): C 175.665 175.665 176.043 -0.378 RESID 7 (K): CA 55.290 55.290 54.023 1.267 RESID 7 (K): CB 33.541 33.541 33.355 0.186 RESID 7 (K): H 8.054 8.054 8.308 -0.254 RESID 8 (C): N 121.428 121.428 122.713 -1.285 RESID 8 (C): HA 3.643 3.643 4.429 -0.786 RESID 8 (C): C 177.383 177.383 176.380 1.003 RESID 8 (C): CA 59.766 59.766 59.565 0.201 RESID 8 (C): CB 30.909 30.909 26.590 4.319 RESID 8 (C): H 8.539 8.539 8.827 -0.288 RESID 9 (G): N 118.862 118.862 116.787 2.075 RESID 9 (G): C 172.770 172.770 174.280 -1.510 RESID 9 (G): CA 46.144 46.144 45.508 0.636 RESID 9 (G): H 9.365 9.365 9.016 0.349 RESID 10 (I): N 122.885 122.885 117.825 5.060 RESID 10 (I): HA 3.982 3.982 4.336 -0.354 RESID 10 (I): C 175.980 175.980 174.974 1.006 RESID 10 (I): CA 63.056 63.056 61.911 1.145 RESID 10 (I): CB 37.944 37.944 39.550 -1.606 RESID 10 (I): H 8.972 8.972 7.303 1.669 RESID 11 (C): N 118.245 118.245 113.649 4.596 RESID 11 (C): HA 4.649 4.649 4.906 -0.257 RESID 11 (C): C 176.780 176.780 175.215 1.565 RESID 11 (C): CA 59.094 59.094 57.873 1.221 RESID 11 (C): CB 31.972 31.972 30.354 1.618 RESID 11 (C): H 8.466 8.466 7.674 0.792 RESID 12 (R): N 116.067 116.067 119.621 -3.554 RESID 12 (R): HA 4.216 4.216 4.136 0.080 RESID 12 (R): C 175.637 175.637 176.134 -0.497 RESID 12 (R): CA 57.960 57.960 56.904 1.056 RESID 12 (R): CB 27.104 27.104 26.805 0.299 RESID 12 (R): H 7.255 7.255 8.560 -1.305 RESID 13 (G): N 109.951 109.951 105.664 4.287 RESID 13 (G): C 173.169 173.169 173.689 -0.520 RESID 13 (G): CA 44.304 44.304 45.772 -1.468 RESID 13 (G): H 8.795 8.795 7.910 0.885 RESID 14 (V): N 113.644 113.644 116.281 -2.637 RESID 14 (V): HA 4.044 4.044 4.728 -0.684 RESID 14 (V): C 174.970 174.970 174.506 0.464 RESID 14 (V): CA 61.231 61.231 58.918 2.313 RESID 14 (V): CB 33.838 33.838 33.325 0.513 RESID 14 (V): H 7.266 7.266 7.845 -0.579 RESID 15 (D): N 119.913 119.913 118.464 1.449 RESID 15 (D): HA 4.231 4.231 4.655 -0.424 RESID 15 (D): C 176.279 176.279 176.735 -0.456 RESID 15 (D): CA 55.023 55.023 54.704 0.319 RESID 15 (D): CB 39.947 39.947 40.736 -0.789 RESID 15 (D): H 8.223 8.223 8.380 -0.157 RESID 16 (G): N 109.534 109.534 107.268 2.266 RESID 16 (G): C 173.120 173.120 175.012 -1.892 RESID 16 (G): CA 46.096 46.096 44.138 1.958 RESID 16 (G): H 8.617 8.617 8.871 -0.254 RESID 17 (K): N 121.534 121.534 122.881 -1.347 RESID 17 (K): HA 3.645 3.645 3.981 -0.336 RESID 17 (K): C 175.029 175.029 177.166 -2.137 RESID 17 (K): CA 57.511 57.511 58.596 -1.085 RESID 17 (K): CB 33.144 33.144 32.616 0.528 RESID 17 (K): H 7.318 7.318 7.781 -0.463 RESID 18 (Y): N 119.391 119.391 120.035 -0.644 RESID 18 (Y): HA 4.452 4.452 4.623 -0.171 RESID 18 (Y): C 174.241 174.241 174.782 -0.541 RESID 18 (Y): CA 55.548 55.548 57.585 -2.037 RESID 18 (Y): CB 38.496 38.496 40.656 -2.160 RESID 18 (Y): H 7.661 7.661 8.107 -0.446 RESID 19 (K): N 120.140 120.140 121.723 -1.583 RESID 19 (K): HA 4.941 4.941 4.524 0.417 RESID 19 (K): C 176.321 176.321 174.395 1.926 RESID 19 (K): CA 54.564 54.564 54.087 0.477 RESID 19 (K): CB 36.018 36.018 35.862 0.156 RESID 19 (K): H 8.395 8.395 8.216 0.179 RESID 20 (C): N 131.127 131.127 124.745 6.382 RESID 20 (C): HA 4.931 4.931 4.966 -0.035 RESID 20 (C): C 176.321 176.321 174.228 2.093 RESID 20 (C): CA 57.292 57.292 55.667 1.625 RESID 20 (C): CB 30.866 30.866 26.631 4.235 RESID 20 (C): H 9.391 9.391 8.569 0.822 RESID 21 (P): HA 4.400 4.400 4.358 0.042 RESID 21 (P): C 176.764 176.764 176.843 -0.079 RESID 21 (P): CA 64.435 64.435 64.569 -0.134 RESID 21 (P): CB 32.325 32.325 31.616 0.709 RESID 22 (K): N 120.217 120.217 119.062 1.155 RESID 22 (K): HA 4.198 4.198 4.279 -0.081 RESID 22 (K): C 176.798 176.798 177.827 -1.029 RESID 22 (K): CA 57.627 57.627 57.585 0.042 RESID 22 (K): CB 33.262 33.262 32.171 1.091 RESID 22 (K): H 8.550 8.550 8.557 -0.007 RESID 23 (C): N 115.450 115.450 114.191 1.259 RESID 23 (C): HA 4.987 4.987 4.723 0.264 RESID 23 (C): C 176.434 176.434 175.922 0.512 RESID 23 (C): CA 58.155 58.155 58.039 0.116 RESID 23 (C): CB 32.482 32.482 30.304 2.178 RESID 23 (C): H 7.886 7.886 8.227 -0.341 RESID 24 (G): N 112.961 112.961 110.117 2.844 RESID 24 (G): C 173.369 173.369 174.016 -0.647 RESID 24 (G): CA 46.152 46.152 44.608 1.544 RESID 24 (G): H 7.958 7.958 8.104 -0.146 RESID 25 (V): N 123.968 123.968 118.970 4.998 RESID 25 (V): HA 3.979 3.979 3.999 -0.020 RESID 25 (V): C 173.934 173.934 174.274 -0.340 RESID 25 (V): CA 63.136 63.136 61.050 2.086 RESID 25 (V): CB 31.959 31.959 33.253 -1.294 RESID 25 (V): H 8.348 8.348 7.334 1.014 RESID 26 (R): N 125.641 125.641 124.670 0.971 RESID 26 (R): HA 5.260 5.260 4.736 0.524 RESID 26 (R): C 177.008 177.008 175.421 1.587 RESID 26 (R): CA 53.328 53.328 53.715 -0.387 RESID 26 (R): CB 29.323 29.323 31.446 -2.123 RESID 26 (R): H 8.379 8.379 8.442 -0.063 RESID 27 (Y): N 117.706 117.706 118.622 -0.916 RESID 27 (Y): HA 6.693 6.693 5.095 1.598 RESID 27 (Y): C 175.404 175.404 176.173 -0.769 RESID 27 (Y): CA 55.476 55.476 54.166 1.310 RESID 27 (Y): CB 41.903 41.903 39.844 2.059 RESID 27 (Y): H 8.631 8.631 8.322 0.309 RESID 28 (C): N 118.515 118.515 116.584 1.931 RESID 28 (C): HA 4.905 4.905 5.081 -0.176 RESID 28 (C): C 176.186 176.186 175.522 0.664 RESID 28 (C): CA 58.614 58.614 57.769 0.845 RESID 28 (C): CB 34.827 34.827 27.663 7.164 RESID 28 (C): H 8.817 8.817 8.405 0.412 RESID 29 (S): N 114.067 114.067 112.578 1.489 RESID 29 (S): HA 4.877 4.877 4.193 0.684 RESID 29 (S): C 178.077 178.077 173.601 4.476 RESID 29 (S): CA 57.260 57.260 57.087 0.173 RESID 29 (S): CB 65.051 65.051 63.837 1.214 RESID 29 (S): H 7.400 7.400 7.379 0.021 RESID 30 (L): HA 4.039 4.039 3.964 0.075 RESID 30 (L): C 178.077 178.077 178.017 0.060 RESID 30 (L): CA 57.451 57.451 57.276 0.175 RESID 30 (L): CB 41.229 41.229 41.432 -0.203 RESID 30 (L): H 6.951 6.951 8.409 -1.458 RESID 31 (K): N 118.534 118.534 118.101 0.433 RESID 31 (K): HA 3.790 3.790 4.026 -0.236 RESID 31 (K): C 179.162 179.162 177.022 2.140 RESID 31 (K): CA 59.867 59.867 58.600 1.267 RESID 31 (K): CB 31.907 31.907 31.624 0.283 RESID 31 (K): H 8.030 8.030 8.361 -0.331 RESID 32 (C): N 118.700 118.700 115.204 3.496 RESID 32 (C): HA 3.985 3.985 4.651 -0.666 RESID 32 (C): C 176.766 176.766 176.626 0.140 RESID 32 (C): CA 65.679 65.679 59.153 6.526 RESID 32 (C): CB 29.549 29.549 28.195 1.354 RESID 32 (C): H 7.424 7.424 7.496 -0.072 RESID 33 (Y): N 118.151 118.151 123.646 -5.495 RESID 33 (Y): HA 3.110 3.110 3.169 -0.059 RESID 33 (Y): C 178.549 178.549 175.606 2.943 RESID 33 (Y): CA 61.187 61.187 58.564 2.623 RESID 33 (Y): CB 38.846 38.846 37.845 1.001 RESID 33 (Y): H 7.918 7.918 7.939 -0.021 RESID 34 (K): N 114.631 114.631 117.877 -3.246 RESID 34 (K): HA 3.922 3.922 4.257 -0.335 RESID 34 (K): C 174.991 174.991 175.495 -0.504 RESID 34 (K): CA 55.951 55.951 55.649 0.302 RESID 34 (K): CB 32.145 32.145 31.015 1.130 RESID 34 (K): H 7.939 7.939 7.574 0.365 RESID 35 (D): N 121.194 121.194 120.458 0.736 RESID 35 (D): HA 4.294 4.294 4.694 -0.400 RESID 35 (D): C 175.480 175.480 175.039 0.441 RESID 35 (D): CA 54.339 54.339 53.240 1.099 RESID 35 (D): CB 40.361 40.361 43.794 -3.433 RESID 35 (D): H 7.115 7.115 7.968 -0.853 RESID 36 (A): N 130.311 130.311 125.768 4.543 RESID 36 (A): HA 3.887 3.887 4.938 -1.051 RESID 36 (A): C 177.717 177.717 176.679 1.038 RESID 36 (A): CA 53.526 53.526 51.816 1.710 RESID 36 (A): CB 18.711 18.711 19.347 -0.636 RESID 36 (A): H 8.073 8.073 8.567 -0.494 RESID 37 (A): N 117.133 117.133 122.790 -5.657 RESID 37 (A): HA 4.086 4.086 4.362 -0.276 RESID 37 (A): C 178.989 178.989 178.600 0.389 RESID 37 (A): CA 53.211 53.211 53.750 -0.539 RESID 37 (A): CB 19.147 19.147 20.237 -1.090 RESID 37 (A): H 7.839 7.839 8.669 -0.830 RESID 38 (K): N 114.127 114.127 115.484 -1.357 RESID 38 (K): HA 4.295 4.295 4.518 -0.223 RESID 38 (K): C 175.690 175.690 176.705 -1.015 RESID 38 (K): CA 56.203 56.203 56.628 -0.425 RESID 38 (K): CB 36.148 36.148 34.862 1.286 RESID 38 (K): H 7.292 7.292 9.204 -1.912 RESID 39 (H): N 122.110 122.110 122.795 -0.685 RESID 39 (H): HA 4.763 4.763 4.511 0.252 RESID 39 (H): C 171.783 171.783 173.234 -1.451 RESID 39 (H): CA 52.635 52.635 55.782 -3.147 RESID 39 (H): CB 27.629 27.629 29.617 -1.988 RESID 39 (H): H 8.393 8.393 8.433 -0.040 RESID 40 (V): N 123.393 123.393 126.606 -3.213 RESID 40 (V): HA 3.747 3.747 4.248 -0.501 RESID 40 (V): C 175.292 175.292 175.122 0.170 RESID 40 (V): CA 61.164 61.164 61.482 -0.318 RESID 40 (V): CB 34.132 34.132 34.550 -0.418 RESID 40 (V): H 7.811 7.811 7.817 -0.006 RESID 41 (H): N 125.669 125.669 126.420 -0.751 RESID 41 (H): HA 4.878 4.878 4.688 0.190 RESID 41 (H): C 174.640 174.640 174.218 0.422 RESID 41 (H): CA 52.900 52.900 55.404 -2.504 RESID 41 (H): CB 30.067 30.067 29.676 0.391 RESID 41 (H): H 8.512 8.512 8.842 -0.330 RESID 42 (K): N 123.564 123.564 122.050 1.514 RESID 42 (K): C 176.739 176.739 175.838 0.901 RESID 42 (K): CA 56.320 56.320 56.253 0.067 RESID 42 (K): CB 33.229 33.229 33.072 0.157 RESID 42 (K): H 8.668 8.668 7.814 0.854 RESID 43 (E): N 122.633 122.633 119.858 2.775 RESID 43 (E): HA 4.110 4.110 4.078 0.032 RESID 43 (E): C 176.569 176.569 174.926 1.643 RESID 43 (E): CA 57.097 57.097 57.476 -0.379 RESID 43 (E): CB 29.948 29.948 28.894 1.054 RESID 43 (E): H 8.590 8.590 8.676 -0.086 RESID 44 (S): N 115.147 115.147 114.475 0.672 RESID 44 (S): HA 4.268 4.268 4.643 -0.375 RESID 44 (S): C 174.336 174.336 175.020 -0.684 RESID 44 (S): CA 58.348 58.348 57.477 0.871 RESID 44 (S): CB 63.724 63.724 64.290 -0.566 RESID 44 (S): H 8.105 8.105 7.665 0.440 RESID 45 (E): N 122.849 122.849 120.440 2.409 RESID 45 (E): HA 4.163 4.163 4.017 0.146 RESID 45 (E): C 175.304 175.304 175.040 0.264 RESID 45 (E): CA 56.412 56.412 57.778 -1.366 RESID 45 (E): CB 30.130 30.130 28.860 1.270 RESID 45 (E): H 8.183 8.183 8.947 -0.764 N HA C CA CB H RESID 1 (M): ----- -0.684 ----- 2.979 -0.372 ----- RESID 2 (V): ----- ----- -0.741 -7.440 0.977 ----- RESID 3 (S): 6.479 -0.205 2.304 3.719 ----- 0.262 RESID 4 (S): 5.052 0.097 0.854 -0.902 2.038 -0.234 RESID 5 (A): 3.558 -0.473 1.394 0.944 -2.145 0.257 RESID 6 (V): -1.231 -0.434 1.131 0.555 -2.233 -0.325 RESID 7 (K): -0.830 -0.497 -0.378 1.267 0.186 -0.254 RESID 8 (C): -1.285 -0.786 1.003 0.201 4.319 -0.288 RESID 9 (G): 2.075 ----- -1.510 0.636 ----- 0.349 RESID 10 (I): 5.060 -0.354 1.006 1.145 -1.606 1.669 RESID 11 (C): 4.596 -0.257 1.565 1.221 1.618 0.792 RESID 12 (R): -3.554 0.080 -0.497 1.056 0.299 -1.305 RESID 13 (G): 4.287 ----- -0.520 -1.468 ----- 0.885 RESID 14 (V): -2.637 -0.684 0.464 2.313 0.513 -0.579 RESID 15 (D): 1.449 -0.424 -0.456 0.319 -0.789 -0.157 RESID 16 (G): 2.266 ----- -1.892 1.958 ----- -0.254 RESID 17 (K): -1.347 -0.336 -2.137 -1.085 0.528 -0.463 RESID 18 (Y): -0.644 -0.171 -0.541 -2.037 -2.160 -0.446 RESID 19 (K): -1.583 0.417 1.926 0.477 0.156 0.179 RESID 20 (C): 6.382 -0.035 2.093 1.625 4.235 0.822 RESID 21 (P): ----- 0.042 -0.079 -0.134 0.709 ----- RESID 22 (K): 1.155 -0.081 -1.029 0.042 1.091 -0.007 RESID 23 (C): 1.259 0.264 0.512 0.116 2.178 -0.341 RESID 24 (G): 2.844 ----- -0.647 1.544 ----- -0.146 RESID 25 (V): 4.998 -0.020 -0.340 2.086 -1.294 1.014 RESID 26 (R): 0.971 0.524 1.587 -0.387 -2.123 -0.063 RESID 27 (Y): -0.916 1.598 -0.769 1.310 2.059 0.309 RESID 28 (C): 1.931 -0.176 0.664 0.845 7.164 0.412 RESID 29 (S): 1.489 0.684 4.476 0.173 1.214 0.021 RESID 30 (L): ----- 0.075 0.060 0.175 -0.203 -1.458 RESID 31 (K): 0.433 -0.236 2.140 1.267 0.283 -0.331 RESID 32 (C): 3.496 -0.666 0.140 6.526 1.354 -0.072 RESID 33 (Y): -5.495 -0.059 2.943 2.623 1.001 -0.021 RESID 34 (K): -3.246 -0.335 -0.504 0.302 1.130 0.365 RESID 35 (D): 0.736 -0.400 0.441 1.099 -3.433 -0.853 RESID 36 (A): 4.543 -1.051 1.038 1.710 -0.636 -0.494 RESID 37 (A): -5.657 -0.276 0.389 -0.539 -1.090 -0.830 RESID 38 (K): -1.357 -0.223 -1.015 -0.425 1.286 -1.912 RESID 39 (H): -0.685 0.252 -1.451 -3.147 -1.988 -0.040 RESID 40 (V): -3.213 -0.501 0.170 -0.318 -0.418 -0.006 RESID 41 (H): -0.751 0.190 0.422 -2.504 0.391 -0.330 RESID 42 (K): 1.514 ----- 0.901 0.067 0.157 0.854 RESID 43 (E): 2.775 0.032 1.643 -0.379 1.054 -0.086 RESID 44 (S): 0.672 -0.375 -0.684 0.871 -0.566 0.440 RESID 45 (E): 2.409 0.146 0.264 -1.366 1.270 -0.764 DATA CS_STAT_INFO N RMS: 3.144 ppm Count: 41 Average Difference: -0.927 +/- 3.041 ppm DATA CS_STAT_INFO HA RMS: 0.508 ppm Count: 48 Average Difference: 0.167 +/- 0.485 ppm DATA CS_STAT_INFO C RMS: 1.365 ppm Count: 44 Average Difference: -0.371 +/- 1.328 ppm DATA CS_STAT_INFO CA RMS: 2.039 ppm Count: 46 Average Difference: -0.388 +/- 2.024 ppm DATA CS_STAT_INFO CB RMS: 1.969 ppm Count: 41 Average Difference: -0.401 +/- 1.952 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 42 Average Difference: 0.082 +/- 0.671 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID -1 (P): HA 4.293 4.293 4.260 0.033 RESID -1 (P): CA 63.002 63.002 64.256 -1.254 RESID -1 (P): CB 32.218 32.218 32.083 0.135 RESID 1 (M): HA 3.967 3.967 4.351 -0.384 RESID 1 (M): CA 57.335 57.335 55.326 2.009 RESID 1 (M): CB 34.180 34.180 32.767 1.413 RESID 2 (V): C 175.654 175.654 174.107 1.547 RESID 2 (V): CA 55.183 55.183 63.075 -7.892 RESID 2 (V): CB 33.173 33.173 31.304 1.869 RESID 3 (S): N 121.996 121.996 116.260 5.736 RESID 3 (S): HA 4.323 4.323 4.746 -0.423 RESID 3 (S): C 176.021 176.021 174.360 1.661 RESID 3 (S): CA 62.208 62.208 58.549 3.659 RESID 3 (S): H 8.103 8.103 8.163 -0.060 RESID 4 (S): N 119.715 119.715 117.292 2.423 RESID 4 (S): HA 4.317 4.317 4.533 -0.216 RESID 4 (S): C 174.010 174.010 174.127 -0.117 RESID 4 (S): CA 58.177 58.177 57.858 0.319 RESID 4 (S): CB 63.763 63.763 62.953 0.810 RESID 4 (S): H 8.298 8.298 7.899 0.399 RESID 5 (A): N 126.016 126.016 122.828 3.188 RESID 5 (A): HA 4.169 4.169 4.124 0.045 RESID 5 (A): C 177.297 177.297 175.576 1.721 RESID 5 (A): CA 52.384 52.384 52.864 -0.480 RESID 5 (A): CB 19.106 19.106 18.216 0.890 RESID 5 (A): H 8.119 8.119 7.906 0.213 RESID 6 (V): N 119.174 119.174 118.353 0.821 RESID 6 (V): HA 3.948 3.948 4.254 -0.306 RESID 6 (V): C 175.743 175.743 174.419 1.324 RESID 6 (V): CA 61.668 61.668 61.390 0.278 RESID 6 (V): CB 32.841 32.841 36.019 -3.178 RESID 6 (V): H 7.861 7.861 8.353 -0.492 RESID 7 (K): N 123.999 123.999 124.770 -0.771 RESID 7 (K): HA 4.167 4.167 4.884 -0.717 RESID 7 (K): C 175.665 175.665 176.193 -0.528 RESID 7 (K): CA 55.290 55.290 53.668 1.622 RESID 7 (K): CB 33.541 33.541 33.170 0.371 RESID 7 (K): H 8.054 8.054 8.310 -0.256 RESID 8 (C): N 121.428 121.428 122.490 -1.062 RESID 8 (C): HA 3.643 3.643 4.408 -0.765 RESID 8 (C): C 177.383 177.383 176.210 1.173 RESID 8 (C): CA 59.766 59.766 59.728 0.038 RESID 8 (C): CB 30.909 30.909 26.736 4.173 RESID 8 (C): H 8.539 8.539 8.881 -0.342 RESID 9 (G): N 118.862 118.862 116.680 2.182 RESID 9 (G): C 172.770 172.770 174.375 -1.605 RESID 9 (G): CA 46.144 46.144 45.578 0.566 RESID 9 (G): H 9.365 9.365 8.815 0.550 RESID 10 (I): N 122.885 122.885 119.063 3.822 RESID 10 (I): HA 3.982 3.982 4.213 -0.231 RESID 10 (I): C 175.980 175.980 175.977 0.003 RESID 10 (I): CA 63.056 63.056 62.600 0.456 RESID 10 (I): CB 37.944 37.944 39.205 -1.261 RESID 10 (I): H 8.972 8.972 7.344 1.628 RESID 11 (C): N 118.245 118.245 114.238 4.007 RESID 11 (C): HA 4.649 4.649 4.869 -0.220 RESID 11 (C): C 176.780 176.780 175.076 1.704 RESID 11 (C): CA 59.094 59.094 57.931 1.163 RESID 11 (C): CB 31.972 31.972 30.717 1.255 RESID 11 (C): H 8.466 8.466 7.772 0.694 RESID 12 (R): N 116.067 116.067 120.352 -4.285 RESID 12 (R): HA 4.216 4.216 4.156 0.060 RESID 12 (R): C 175.637 175.637 176.362 -0.725 RESID 12 (R): CA 57.960 57.960 56.620 1.341 RESID 12 (R): CB 27.104 27.104 26.688 0.416 RESID 12 (R): H 7.255 7.255 8.452 -1.197 RESID 13 (G): N 109.951 109.951 107.791 2.160 RESID 13 (G): C 173.169 173.169 173.944 -0.775 RESID 13 (G): CA 44.304 44.304 45.866 -1.562 RESID 13 (G): H 8.795 8.795 8.131 0.664 RESID 14 (V): N 113.644 113.644 116.785 -3.141 RESID 14 (V): HA 4.044 4.044 4.707 -0.663 RESID 14 (V): C 174.970 174.970 174.593 0.377 RESID 14 (V): CA 61.231 61.231 59.203 2.027 RESID 14 (V): CB 33.838 33.838 32.932 0.906 RESID 14 (V): H 7.266 7.266 8.006 -0.740 RESID 15 (D): N 119.913 119.913 120.620 -0.707 RESID 15 (D): HA 4.231 4.231 4.761 -0.530 RESID 15 (D): C 176.279 176.279 177.313 -1.034 RESID 15 (D): CA 55.023 55.023 56.191 -1.168 RESID 15 (D): CB 39.947 39.947 41.039 -1.092 RESID 15 (D): H 8.223 8.223 8.408 -0.185 RESID 16 (G): N 109.534 109.534 109.104 0.430 RESID 16 (G): C 173.120 173.120 174.887 -1.767 RESID 16 (G): CA 46.096 46.096 44.570 1.526 RESID 16 (G): H 8.617 8.617 8.881 -0.264 RESID 17 (K): N 121.534 121.534 124.071 -2.537 RESID 17 (K): HA 3.645 3.645 4.028 -0.383 RESID 17 (K): C 175.029 175.029 177.164 -2.135 RESID 17 (K): CA 57.511 57.511 58.461 -0.950 RESID 17 (K): CB 33.144 33.144 32.704 0.440 RESID 17 (K): H 7.318 7.318 7.838 -0.520 RESID 18 (Y): N 119.391 119.391 119.839 -0.448 RESID 18 (Y): HA 4.452 4.452 4.634 -0.182 RESID 18 (Y): C 174.241 174.241 174.790 -0.549 RESID 18 (Y): CA 55.548 55.548 57.290 -1.742 RESID 18 (Y): CB 38.496 38.496 40.692 -2.196 RESID 18 (Y): H 7.661 7.661 8.020 -0.359 RESID 19 (K): N 120.140 120.140 122.570 -2.430 RESID 19 (K): HA 4.941 4.941 4.490 0.451 RESID 19 (K): C 176.321 176.321 174.470 1.851 RESID 19 (K): CA 54.564 54.564 53.932 0.632 RESID 19 (K): CB 36.018 36.018 35.305 0.713 RESID 19 (K): H 8.395 8.395 8.216 0.179 RESID 20 (C): N 131.127 131.127 125.723 5.404 RESID 20 (C): HA 4.931 4.931 5.090 -0.159 RESID 20 (C): C 176.321 176.321 174.251 2.070 RESID 20 (C): CA 57.292 57.292 55.522 1.770 RESID 20 (C): CB 30.866 30.866 26.738 4.128 RESID 20 (C): H 9.391 9.391 8.609 0.782 RESID 21 (P): HA 4.400 4.400 4.400 0.000 RESID 21 (P): C 176.764 176.764 176.571 0.193 RESID 21 (P): CA 64.435 64.435 64.361 0.075 RESID 21 (P): CB 32.325 32.325 31.518 0.807 RESID 22 (K): N 120.217 120.217 119.073 1.144 RESID 22 (K): HA 4.198 4.198 4.354 -0.156 RESID 22 (K): C 176.798 176.798 177.683 -0.885 RESID 22 (K): CA 57.627 57.627 57.398 0.229 RESID 22 (K): CB 33.262 33.262 32.514 0.748 RESID 22 (K): H 8.550 8.550 8.408 0.142 RESID 23 (C): N 115.450 115.450 114.698 0.752 RESID 23 (C): HA 4.987 4.987 4.956 0.031 RESID 23 (C): C 176.434 176.434 176.334 0.100 RESID 23 (C): CA 58.155 58.155 58.555 -0.400 RESID 23 (C): CB 32.482 32.482 30.029 2.453 RESID 23 (C): H 7.886 7.886 8.444 -0.558 RESID 24 (G): N 112.961 112.961 110.693 2.268 RESID 24 (G): C 173.369 173.369 173.548 -0.179 RESID 24 (G): CA 46.152 46.152 45.135 1.017 RESID 24 (G): H 7.958 7.958 8.304 -0.346 RESID 25 (V): N 123.968 123.968 119.484 4.484 RESID 25 (V): HA 3.979 3.979 4.108 -0.129 RESID 25 (V): C 173.934 173.934 174.672 -0.738 RESID 25 (V): CA 63.136 63.136 60.556 2.579 RESID 25 (V): CB 31.959 31.959 33.932 -1.973 RESID 25 (V): H 8.348 8.348 7.265 1.083 RESID 26 (R): N 125.641 125.641 124.712 0.929 RESID 26 (R): HA 5.260 5.260 4.567 0.693 RESID 26 (R): C 177.008 177.008 175.307 1.701 RESID 26 (R): CA 53.328 53.328 53.871 -0.543 RESID 26 (R): CB 29.323 29.323 31.547 -2.224 RESID 26 (R): H 8.379 8.379 8.234 0.145 RESID 27 (Y): N 117.706 117.706 118.204 -0.498 RESID 27 (Y): HA 6.693 6.693 5.066 1.627 RESID 27 (Y): C 175.404 175.404 176.186 -0.782 RESID 27 (Y): CA 55.476 55.476 54.223 1.253 RESID 27 (Y): CB 41.903 41.903 39.661 2.242 RESID 27 (Y): H 8.631 8.631 8.398 0.233 RESID 28 (C): N 118.515 118.515 116.393 2.122 RESID 28 (C): HA 4.905 4.905 4.944 -0.039 RESID 28 (C): C 176.186 176.186 174.980 1.206 RESID 28 (C): CA 58.614 58.614 58.203 0.410 RESID 28 (C): CB 34.827 34.827 27.325 7.502 RESID 28 (C): H 8.817 8.817 8.433 0.384 RESID 29 (S): N 114.067 114.067 111.596 2.471 RESID 29 (S): HA 4.877 4.877 4.177 0.700 RESID 29 (S): C 178.077 178.077 173.627 4.450 RESID 29 (S): CA 57.260 57.260 57.353 -0.093 RESID 29 (S): CB 65.051 65.051 63.767 1.284 RESID 29 (S): H 7.400 7.400 7.349 0.051 RESID 30 (L): HA 4.039 4.039 4.028 0.011 RESID 30 (L): C 178.077 178.077 178.016 0.061 RESID 30 (L): CA 57.451 57.451 57.439 0.012 RESID 30 (L): CB 41.229 41.229 41.507 -0.278 RESID 30 (L): H 6.951 6.951 8.323 -1.372 RESID 31 (K): N 118.534 118.534 118.056 0.478 RESID 31 (K): HA 3.790 3.790 4.055 -0.265 RESID 31 (K): C 179.162 179.162 177.039 2.123 RESID 31 (K): CA 59.867 59.867 58.516 1.351 RESID 31 (K): CB 31.907 31.907 31.560 0.347 RESID 31 (K): H 8.030 8.030 8.366 -0.336 RESID 32 (C): N 118.700 118.700 115.464 3.236 RESID 32 (C): HA 3.985 3.985 4.654 -0.669 RESID 32 (C): C 176.766 176.766 177.045 -0.279 RESID 32 (C): CA 65.679 65.679 59.447 6.232 RESID 32 (C): CB 29.549 29.549 27.951 1.598 RESID 32 (C): H 7.424 7.424 7.496 -0.072 RESID 33 (Y): N 118.151 118.151 124.005 -5.854 RESID 33 (Y): HA 3.110 3.110 3.339 -0.229 RESID 33 (Y): C 178.549 178.549 175.971 2.578 RESID 33 (Y): CA 61.187 61.187 58.972 2.215 RESID 33 (Y): CB 38.846 38.846 37.844 1.002 RESID 33 (Y): H 7.918 7.918 8.146 -0.228 RESID 34 (K): N 114.631 114.631 117.152 -2.521 RESID 34 (K): HA 3.922 3.922 4.286 -0.364 RESID 34 (K): C 174.991 174.991 175.625 -0.634 RESID 34 (K): CA 55.951 55.951 55.576 0.375 RESID 34 (K): CB 32.145 32.145 31.433 0.712 RESID 34 (K): H 7.939 7.939 7.608 0.331 RESID 35 (D): N 121.194 121.194 119.514 1.680 RESID 35 (D): HA 4.294 4.294 4.657 -0.363 RESID 35 (D): C 175.480 175.480 175.124 0.356 RESID 35 (D): CA 54.339 54.339 53.480 0.859 RESID 35 (D): CB 40.361 40.361 43.003 -2.642 RESID 35 (D): H 7.115 7.115 7.992 -0.877 RESID 36 (A): N 130.311 130.311 126.341 3.970 RESID 36 (A): HA 3.887 3.887 4.933 -1.046 RESID 36 (A): C 177.717 177.717 176.668 1.049 RESID 36 (A): CA 53.526 53.526 51.646 1.880 RESID 36 (A): CB 18.711 18.711 19.032 -0.321 RESID 36 (A): H 8.073 8.073 8.566 -0.493 RESID 37 (A): N 117.133 117.133 122.911 -5.778 RESID 37 (A): HA 4.086 4.086 4.365 -0.279 RESID 37 (A): C 178.989 178.989 178.774 0.215 RESID 37 (A): CA 53.211 53.211 53.883 -0.672 RESID 37 (A): CB 19.147 19.147 20.151 -1.004 RESID 37 (A): H 7.839 7.839 8.560 -0.721 RESID 38 (K): N 114.127 114.127 116.522 -2.395 RESID 38 (K): HA 4.295 4.295 4.522 -0.227 RESID 38 (K): C 175.690 175.690 176.727 -1.037 RESID 38 (K): CA 56.203 56.203 56.774 -0.571 RESID 38 (K): CB 36.148 36.148 33.941 2.207 RESID 38 (K): H 7.292 7.292 8.989 -1.697 RESID 39 (H): N 122.110 122.110 121.478 0.632 RESID 39 (H): HA 4.763 4.763 4.495 0.268 RESID 39 (H): C 171.783 171.783 173.555 -1.772 RESID 39 (H): CA 52.635 52.635 55.930 -3.295 RESID 39 (H): CB 27.629 27.629 29.583 -1.954 RESID 39 (H): H 8.393 8.393 7.857 0.536 RESID 40 (V): N 123.393 123.393 126.226 -2.833 RESID 40 (V): HA 3.747 3.747 4.294 -0.547 RESID 40 (V): C 175.292 175.292 175.163 0.129 RESID 40 (V): CA 61.164 61.164 61.306 -0.142 RESID 40 (V): CB 34.132 34.132 34.371 -0.239 RESID 40 (V): H 7.811 7.811 8.342 -0.531 RESID 41 (H): N 125.669 125.669 126.229 -0.560 RESID 41 (H): HA 4.878 4.878 4.765 0.113 RESID 41 (H): C 174.640 174.640 175.415 -0.775 RESID 41 (H): CA 52.900 52.900 54.345 -1.445 RESID 41 (H): CB 30.067 30.067 33.562 -3.495 RESID 41 (H): H 8.512 8.512 8.336 0.176 RESID 42 (K): N 123.564 123.564 122.242 1.322 RESID 42 (K): C 176.739 176.739 177.798 -1.059 RESID 42 (K): CA 56.320 56.320 57.227 -0.908 RESID 42 (K): CB 33.229 33.229 32.357 0.872 RESID 42 (K): H 8.668 8.668 8.648 0.020 RESID 43 (E): N 122.633 122.633 118.733 3.900 RESID 43 (E): HA 4.110 4.110 4.307 -0.197 RESID 43 (E): C 176.569 176.569 177.047 -0.478 RESID 43 (E): CA 57.097 57.097 58.170 -1.073 RESID 43 (E): CB 29.948 29.948 28.805 1.143 RESID 43 (E): H 8.590 8.590 8.568 0.022 RESID 44 (S): N 115.147 115.147 115.558 -0.411 RESID 44 (S): HA 4.268 4.268 4.565 -0.297 RESID 44 (S): C 174.336 174.336 173.959 0.377 RESID 44 (S): CA 58.348 58.348 57.880 0.468 RESID 44 (S): CB 63.724 63.724 63.502 0.222 RESID 44 (S): H 8.105 8.105 7.561 0.544 RESID 45 (E): N 122.849 122.849 122.535 0.314 RESID 45 (E): HA 4.163 4.163 4.330 -0.167 RESID 45 (E): C 175.304 175.304 175.457 -0.153 RESID 45 (E): CA 56.412 56.412 55.916 0.496 RESID 45 (E): CB 30.130 30.130 27.619 2.511 RESID 45 (E): H 8.183 8.183 8.144 0.039 N HA C CA CB H RESID 1 (M): ----- -0.384 ----- 2.009 1.413 ----- RESID 2 (V): ----- ----- 1.547 -7.892 1.869 ----- RESID 3 (S): 5.736 -0.423 1.661 3.659 ----- -0.060 RESID 4 (S): 2.423 -0.216 -0.117 0.319 0.810 0.399 RESID 5 (A): 3.188 0.045 1.721 -0.480 0.890 0.213 RESID 6 (V): 0.821 -0.306 1.324 0.278 -3.178 -0.492 RESID 7 (K): -0.771 -0.717 -0.528 1.622 0.371 -0.256 RESID 8 (C): -1.062 -0.765 1.173 0.038 4.173 -0.342 RESID 9 (G): 2.182 ----- -1.605 0.566 ----- 0.550 RESID 10 (I): 3.822 -0.231 0.003 0.456 -1.261 1.628 RESID 11 (C): 4.007 -0.220 1.704 1.163 1.255 0.694 RESID 12 (R): -4.285 0.060 -0.725 1.341 0.416 -1.197 RESID 13 (G): 2.160 ----- -0.775 -1.562 ----- 0.664 RESID 14 (V): -3.141 -0.663 0.377 2.027 0.906 -0.740 RESID 15 (D): -0.707 -0.530 -1.034 -1.168 -1.092 -0.185 RESID 16 (G): 0.430 ----- -1.767 1.526 ----- -0.264 RESID 17 (K): -2.537 -0.383 -2.135 -0.950 0.440 -0.520 RESID 18 (Y): -0.448 -0.182 -0.549 -1.742 -2.196 -0.359 RESID 19 (K): -2.430 0.451 1.851 0.632 0.713 0.179 RESID 20 (C): 5.404 -0.159 2.070 1.770 4.128 0.782 RESID 21 (P): ----- 0.000 0.193 0.075 0.807 ----- RESID 22 (K): 1.144 -0.156 -0.885 0.229 0.748 0.142 RESID 23 (C): 0.752 0.031 0.100 -0.400 2.453 -0.558 RESID 24 (G): 2.268 ----- -0.179 1.017 ----- -0.346 RESID 25 (V): 4.484 -0.129 -0.738 2.579 -1.973 1.083 RESID 26 (R): 0.929 0.693 1.701 -0.543 -2.224 0.145 RESID 27 (Y): -0.498 1.627 -0.782 1.253 2.242 0.233 RESID 28 (C): 2.122 -0.039 1.206 0.410 7.502 0.384 RESID 29 (S): 2.471 0.700 4.450 -0.093 1.284 0.051 RESID 30 (L): ----- 0.011 0.061 0.012 -0.278 -1.372 RESID 31 (K): 0.478 -0.265 2.123 1.351 0.347 -0.336 RESID 32 (C): 3.236 -0.669 -0.279 6.232 1.598 -0.072 RESID 33 (Y): -5.854 -0.229 2.578 2.215 1.002 -0.228 RESID 34 (K): -2.521 -0.364 -0.634 0.375 0.712 0.331 RESID 35 (D): 1.680 -0.363 0.356 0.859 -2.642 -0.877 RESID 36 (A): 3.970 -1.046 1.049 1.880 -0.321 -0.493 RESID 37 (A): -5.778 -0.279 0.215 -0.672 -1.004 -0.721 RESID 38 (K): -2.395 -0.227 -1.037 -0.571 2.207 -1.697 RESID 39 (H): 0.632 0.268 -1.772 -3.295 -1.954 0.536 RESID 40 (V): -2.833 -0.547 0.129 -0.142 -0.239 -0.531 RESID 41 (H): -0.560 0.113 -0.775 -1.445 -3.495 0.176 RESID 42 (K): 1.322 ----- -1.059 -0.908 0.872 0.020 RESID 43 (E): 3.900 -0.197 -0.478 -1.073 1.143 0.022 RESID 44 (S): -0.411 -0.297 0.377 0.468 0.222 0.544 RESID 45 (E): 0.314 -0.167 -0.153 0.496 2.511 0.039 DATA CS_STAT_INFO N RMS: 2.862 ppm Count: 41 Average Difference: -0.577 +/- 2.838 ppm DATA CS_STAT_INFO HA RMS: 0.506 ppm Count: 48 Average Difference: 0.174 +/- 0.480 ppm DATA CS_STAT_INFO C RMS: 1.352 ppm Count: 44 Average Difference: -0.226 +/- 1.349 ppm DATA CS_STAT_INFO CA RMS: 1.988 ppm Count: 46 Average Difference: -0.275 +/- 1.991 ppm DATA CS_STAT_INFO CB RMS: 2.114 ppm Count: 41 Average Difference: -0.520 +/- 2.075 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 42 Average Difference: 0.067 +/- 0.640 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID -1 (P): HA 4.293 4.293 4.263 0.030 RESID -1 (P): CA 63.002 63.002 64.017 -1.015 RESID -1 (P): CB 32.218 32.218 32.097 0.121 RESID 1 (M): HA 3.967 3.967 4.191 -0.224 RESID 1 (M): CA 57.335 57.335 55.250 2.085 RESID 1 (M): CB 34.180 34.180 30.435 3.745 RESID 2 (V): C 175.654 175.654 176.302 -0.648 RESID 2 (V): CA 55.183 55.183 63.675 -8.492 RESID 2 (V): CB 33.173 33.173 32.452 0.722 RESID 3 (S): N 121.996 121.996 116.950 5.046 RESID 3 (S): HA 4.323 4.323 4.460 -0.137 RESID 3 (S): C 176.021 176.021 174.412 1.609 RESID 3 (S): CA 62.208 62.208 59.411 2.797 RESID 3 (S): H 8.103 8.103 8.031 0.072 RESID 4 (S): N 119.715 119.715 119.598 0.117 RESID 4 (S): HA 4.317 4.317 4.250 0.067 RESID 4 (S): C 174.010 174.010 174.488 -0.478 RESID 4 (S): CA 58.177 58.177 60.209 -2.032 RESID 4 (S): CB 63.763 63.763 63.550 0.213 RESID 4 (S): H 8.298 8.298 8.147 0.151 RESID 5 (A): N 126.016 126.016 123.096 2.920 RESID 5 (A): HA 4.169 4.169 4.482 -0.313 RESID 5 (A): C 177.297 177.297 175.998 1.299 RESID 5 (A): CA 52.384 52.384 51.441 0.942 RESID 5 (A): CB 19.106 19.106 20.222 -1.116 RESID 5 (A): H 8.119 8.119 7.845 0.274 RESID 6 (V): N 119.174 119.174 119.961 -0.787 RESID 6 (V): HA 3.948 3.948 4.352 -0.404 RESID 6 (V): C 175.743 175.743 175.075 0.668 RESID 6 (V): CA 61.668 61.668 59.930 1.738 RESID 6 (V): CB 32.841 32.841 34.868 -2.027 RESID 6 (V): H 7.861 7.861 8.170 -0.309 RESID 7 (K): N 123.999 123.999 124.753 -0.754 RESID 7 (K): HA 4.167 4.167 4.778 -0.611 RESID 7 (K): C 175.665 175.665 175.740 -0.075 RESID 7 (K): CA 55.290 55.290 53.795 1.495 RESID 7 (K): CB 33.541 33.541 33.152 0.389 RESID 7 (K): H 8.054 8.054 8.300 -0.246 RESID 8 (C): N 121.428 121.428 121.928 -0.500 RESID 8 (C): HA 3.643 3.643 4.349 -0.706 RESID 8 (C): C 177.383 177.383 176.481 0.902 RESID 8 (C): CA 59.766 59.766 60.133 -0.367 RESID 8 (C): CB 30.909 30.909 26.734 4.175 RESID 8 (C): H 8.539 8.539 8.903 -0.364 RESID 9 (G): N 118.862 118.862 117.518 1.344 RESID 9 (G): C 172.770 172.770 174.724 -1.954 RESID 9 (G): CA 46.144 46.144 46.003 0.141 RESID 9 (G): H 9.365 9.365 9.014 0.351 RESID 10 (I): N 122.885 122.885 118.765 4.120 RESID 10 (I): HA 3.982 3.982 4.364 -0.382 RESID 10 (I): C 175.980 175.980 175.672 0.308 RESID 10 (I): CA 63.056 63.056 62.653 0.404 RESID 10 (I): CB 37.944 37.944 39.557 -1.613 RESID 10 (I): H 8.972 8.972 7.438 1.534 RESID 11 (C): N 118.245 118.245 113.922 4.323 RESID 11 (C): HA 4.649 4.649 4.844 -0.195 RESID 11 (C): C 176.780 176.780 175.105 1.675 RESID 11 (C): CA 59.094 59.094 57.716 1.378 RESID 11 (C): CB 31.972 31.972 29.919 2.053 RESID 11 (C): H 8.466 8.466 7.640 0.826 RESID 12 (R): N 116.067 116.067 120.106 -4.039 RESID 12 (R): HA 4.216 4.216 4.123 0.093 RESID 12 (R): C 175.637 175.637 176.590 -0.953 RESID 12 (R): CA 57.960 57.960 56.572 1.388 RESID 12 (R): CB 27.104 27.104 26.655 0.449 RESID 12 (R): H 7.255 7.255 8.504 -1.249 RESID 13 (G): N 109.951 109.951 107.521 2.430 RESID 13 (G): C 173.169 173.169 173.911 -0.742 RESID 13 (G): CA 44.304 44.304 46.018 -1.714 RESID 13 (G): H 8.795 8.795 8.006 0.789 RESID 14 (V): N 113.644 113.644 115.251 -1.607 RESID 14 (V): HA 4.044 4.044 4.758 -0.714 RESID 14 (V): C 174.970 174.970 174.409 0.561 RESID 14 (V): CA 61.231 61.231 58.944 2.287 RESID 14 (V): CB 33.838 33.838 34.047 -0.209 RESID 14 (V): H 7.266 7.266 7.785 -0.519 RESID 15 (D): N 119.913 119.913 119.207 0.706 RESID 15 (D): HA 4.231 4.231 4.696 -0.465 RESID 15 (D): C 176.279 176.279 176.642 -0.363 RESID 15 (D): CA 55.023 55.023 54.609 0.414 RESID 15 (D): CB 39.947 39.947 40.924 -0.977 RESID 15 (D): H 8.223 8.223 8.382 -0.159 RESID 16 (G): N 109.534 109.534 107.248 2.286 RESID 16 (G): C 173.120 173.120 174.871 -1.751 RESID 16 (G): CA 46.096 46.096 44.046 2.050 RESID 16 (G): H 8.617 8.617 8.834 -0.217 RESID 17 (K): N 121.534 121.534 123.534 -2.000 RESID 17 (K): HA 3.645 3.645 4.033 -0.388 RESID 17 (K): C 175.029 175.029 177.216 -2.187 RESID 17 (K): CA 57.511 57.511 58.413 -0.902 RESID 17 (K): CB 33.144 33.144 32.660 0.484 RESID 17 (K): H 7.318 7.318 7.726 -0.408 RESID 18 (Y): N 119.391 119.391 120.386 -0.995 RESID 18 (Y): HA 4.452 4.452 4.551 -0.099 RESID 18 (Y): C 174.241 174.241 174.926 -0.685 RESID 18 (Y): CA 55.548 55.548 58.285 -2.737 RESID 18 (Y): CB 38.496 38.496 40.138 -1.642 RESID 18 (Y): H 7.661 7.661 8.028 -0.367 RESID 19 (K): N 120.140 120.140 122.315 -2.175 RESID 19 (K): HA 4.941 4.941 4.535 0.406 RESID 19 (K): C 176.321 176.321 174.398 1.923 RESID 19 (K): CA 54.564 54.564 54.094 0.470 RESID 19 (K): CB 36.018 36.018 35.913 0.105 RESID 19 (K): H 8.395 8.395 8.171 0.224 RESID 20 (C): N 131.127 131.127 124.430 6.697 RESID 20 (C): HA 4.931 4.931 5.048 -0.117 RESID 20 (C): C 176.321 176.321 174.063 2.258 RESID 20 (C): CA 57.292 57.292 55.589 1.703 RESID 20 (C): CB 30.866 30.866 26.919 3.946 RESID 20 (C): H 9.391 9.391 8.649 0.742 RESID 21 (P): HA 4.400 4.400 4.384 0.016 RESID 21 (P): C 176.764 176.764 176.724 0.040 RESID 21 (P): CA 64.435 64.435 64.534 -0.100 RESID 21 (P): CB 32.325 32.325 31.576 0.749 RESID 22 (K): N 120.217 120.217 117.828 2.389 RESID 22 (K): HA 4.198 4.198 4.444 -0.246 RESID 22 (K): C 176.798 176.798 177.809 -1.011 RESID 22 (K): CA 57.627 57.627 57.705 -0.078 RESID 22 (K): CB 33.262 33.262 32.775 0.487 RESID 22 (K): H 8.550 8.550 8.070 0.480 RESID 23 (C): N 115.450 115.450 113.833 1.617 RESID 23 (C): HA 4.987 4.987 4.949 0.038 RESID 23 (C): C 176.434 176.434 176.315 0.119 RESID 23 (C): CA 58.155 58.155 58.571 -0.416 RESID 23 (C): CB 32.482 32.482 29.775 2.707 RESID 23 (C): H 7.886 7.886 7.967 -0.081 RESID 24 (G): N 112.961 112.961 110.671 2.290 RESID 24 (G): C 173.369 173.369 173.680 -0.311 RESID 24 (G): CA 46.152 46.152 44.987 1.165 RESID 24 (G): H 7.958 7.958 8.328 -0.370 RESID 25 (V): N 123.968 123.968 119.103 4.865 RESID 25 (V): HA 3.979 3.979 4.070 -0.091 RESID 25 (V): C 173.934 173.934 174.396 -0.462 RESID 25 (V): CA 63.136 63.136 60.842 2.294 RESID 25 (V): CB 31.959 31.959 33.293 -1.334 RESID 25 (V): H 8.348 8.348 7.291 1.057 RESID 26 (R): N 125.641 125.641 123.891 1.750 RESID 26 (R): HA 5.260 5.260 4.684 0.576 RESID 26 (R): C 177.008 177.008 175.405 1.603 RESID 26 (R): CA 53.328 53.328 53.755 -0.427 RESID 26 (R): CB 29.323 29.323 31.603 -2.280 RESID 26 (R): H 8.379 8.379 8.282 0.097 RESID 27 (Y): N 117.706 117.706 118.550 -0.844 RESID 27 (Y): HA 6.693 6.693 5.080 1.613 RESID 27 (Y): C 175.404 175.404 176.338 -0.934 RESID 27 (Y): CA 55.476 55.476 54.443 1.033 RESID 27 (Y): CB 41.903 41.903 39.721 2.182 RESID 27 (Y): H 8.631 8.631 8.258 0.373 RESID 28 (C): N 118.515 118.515 116.029 2.486 RESID 28 (C): HA 4.905 4.905 4.958 -0.053 RESID 28 (C): C 176.186 176.186 174.945 1.241 RESID 28 (C): CA 58.614 58.614 58.795 -0.181 RESID 28 (C): CB 34.827 34.827 28.211 6.616 RESID 28 (C): H 8.817 8.817 8.386 0.431 RESID 29 (S): N 114.067 114.067 112.054 2.013 RESID 29 (S): HA 4.877 4.877 4.340 0.537 RESID 29 (S): C 178.077 178.077 173.801 4.276 RESID 29 (S): CA 57.260 57.260 57.009 0.251 RESID 29 (S): CB 65.051 65.051 64.581 0.470 RESID 29 (S): H 7.400 7.400 7.569 -0.169 RESID 30 (L): HA 4.039 4.039 3.930 0.109 RESID 30 (L): C 178.077 178.077 178.204 -0.127 RESID 30 (L): CA 57.451 57.451 57.897 -0.445 RESID 30 (L): CB 41.229 41.229 41.510 -0.281 RESID 30 (L): H 6.951 6.951 8.442 -1.491 RESID 31 (K): N 118.534 118.534 119.057 -0.523 RESID 31 (K): HA 3.790 3.790 4.021 -0.231 RESID 31 (K): C 179.162 179.162 177.436 1.726 RESID 31 (K): CA 59.867 59.867 59.135 0.732 RESID 31 (K): CB 31.907 31.907 31.664 0.243 RESID 31 (K): H 8.030 8.030 8.357 -0.327 RESID 32 (C): N 118.700 118.700 117.047 1.653 RESID 32 (C): HA 3.985 3.985 4.616 -0.631 RESID 32 (C): C 176.766 176.766 176.815 -0.049 RESID 32 (C): CA 65.679 65.679 59.830 5.849 RESID 32 (C): CB 29.549 29.549 27.040 2.509 RESID 32 (C): H 7.424 7.424 7.757 -0.333 RESID 33 (Y): N 118.151 118.151 123.401 -5.250 RESID 33 (Y): HA 3.110 3.110 3.274 -0.164 RESID 33 (Y): C 178.549 178.549 176.257 2.292 RESID 33 (Y): CA 61.187 61.187 58.711 2.476 RESID 33 (Y): CB 38.846 38.846 37.745 1.101 RESID 33 (Y): H 7.918 7.918 8.170 -0.252 RESID 34 (K): N 114.631 114.631 117.826 -3.195 RESID 34 (K): HA 3.922 3.922 4.293 -0.371 RESID 34 (K): C 174.991 174.991 175.353 -0.362 RESID 34 (K): CA 55.951 55.951 55.550 0.401 RESID 34 (K): CB 32.145 32.145 31.122 1.023 RESID 34 (K): H 7.939 7.939 7.736 0.203 RESID 35 (D): N 121.194 121.194 120.186 1.008 RESID 35 (D): HA 4.294 4.294 4.720 -0.426 RESID 35 (D): C 175.480 175.480 174.756 0.724 RESID 35 (D): CA 54.339 54.339 53.367 0.972 RESID 35 (D): CB 40.361 40.361 43.162 -2.801 RESID 35 (D): H 7.115 7.115 7.839 -0.724 RESID 36 (A): N 130.311 130.311 126.348 3.963 RESID 36 (A): HA 3.887 3.887 4.970 -1.083 RESID 36 (A): C 177.717 177.717 176.508 1.209 RESID 36 (A): CA 53.526 53.526 51.598 1.928 RESID 36 (A): CB 18.711 18.711 19.169 -0.458 RESID 36 (A): H 8.073 8.073 8.548 -0.475 RESID 37 (A): N 117.133 117.133 122.599 -5.466 RESID 37 (A): HA 4.086 4.086 4.405 -0.319 RESID 37 (A): C 178.989 178.989 178.568 0.421 RESID 37 (A): CA 53.211 53.211 53.515 -0.304 RESID 37 (A): CB 19.147 19.147 20.244 -1.097 RESID 37 (A): H 7.839 7.839 8.806 -0.967 RESID 38 (K): N 114.127 114.127 116.791 -2.664 RESID 38 (K): HA 4.295 4.295 4.463 -0.168 RESID 38 (K): C 175.690 175.690 176.963 -1.273 RESID 38 (K): CA 56.203 56.203 56.971 -0.768 RESID 38 (K): CB 36.148 36.148 34.105 2.043 RESID 38 (K): H 7.292 7.292 9.185 -1.893 RESID 39 (H): N 122.110 122.110 121.716 0.394 RESID 39 (H): HA 4.763 4.763 4.471 0.292 RESID 39 (H): C 171.783 171.783 173.471 -1.688 RESID 39 (H): CA 52.635 52.635 55.826 -3.191 RESID 39 (H): CB 27.629 27.629 29.931 -2.302 RESID 39 (H): H 8.393 8.393 8.223 0.170 RESID 40 (V): N 123.393 123.393 125.592 -2.199 RESID 40 (V): HA 3.747 3.747 4.291 -0.544 RESID 40 (V): C 175.292 175.292 175.412 -0.120 RESID 40 (V): CA 61.164 61.164 61.240 -0.076 RESID 40 (V): CB 34.132 34.132 33.976 0.156 RESID 40 (V): H 7.811 7.811 8.629 -0.818 RESID 41 (H): N 125.669 125.669 125.321 0.348 RESID 41 (H): HA 4.878 4.878 4.768 0.110 RESID 41 (H): C 174.640 174.640 175.046 -0.406 RESID 41 (H): CA 52.900 52.900 54.039 -1.139 RESID 41 (H): CB 30.067 30.067 32.396 -2.329 RESID 41 (H): H 8.512 8.512 8.369 0.143 RESID 42 (K): N 123.564 123.564 120.745 2.819 RESID 42 (K): C 176.739 176.739 176.261 0.478 RESID 42 (K): CA 56.320 56.320 57.081 -0.761 RESID 42 (K): CB 33.229 33.229 33.141 0.088 RESID 42 (K): H 8.668 8.668 8.302 0.366 RESID 43 (E): N 122.633 122.633 122.652 -0.019 RESID 43 (E): HA 4.110 4.110 4.377 -0.267 RESID 43 (E): C 176.569 176.569 175.818 0.751 RESID 43 (E): CA 57.097 57.097 56.819 0.278 RESID 43 (E): CB 29.948 29.948 30.419 -0.471 RESID 43 (E): H 8.590 8.590 8.747 -0.157 RESID 44 (S): N 115.147 115.147 116.959 -1.812 RESID 44 (S): HA 4.268 4.268 4.707 -0.439 RESID 44 (S): C 174.336 174.336 174.459 -0.123 RESID 44 (S): CA 58.348 58.348 58.785 -0.437 RESID 44 (S): CB 63.724 63.724 63.096 0.628 RESID 44 (S): H 8.105 8.105 8.290 -0.185 RESID 45 (E): N 122.849 122.849 121.214 1.635 RESID 45 (E): HA 4.163 4.163 4.437 -0.274 RESID 45 (E): C 175.304 175.304 176.522 -1.218 RESID 45 (E): CA 56.412 56.412 56.378 0.034 RESID 45 (E): CB 30.130 30.130 29.984 0.146 RESID 45 (E): H 8.183 8.183 8.572 -0.389 N HA C CA CB H RESID 1 (M): ----- -0.224 ----- 2.085 3.745 ----- RESID 2 (V): ----- ----- -0.648 -8.492 0.722 ----- RESID 3 (S): 5.046 -0.137 1.609 2.797 ----- 0.072 RESID 4 (S): 0.117 0.067 -0.478 -2.032 0.213 0.151 RESID 5 (A): 2.920 -0.313 1.299 0.942 -1.116 0.274 RESID 6 (V): -0.787 -0.404 0.668 1.738 -2.027 -0.309 RESID 7 (K): -0.754 -0.611 -0.075 1.495 0.389 -0.246 RESID 8 (C): -0.500 -0.706 0.902 -0.367 4.175 -0.364 RESID 9 (G): 1.344 ----- -1.954 0.141 ----- 0.351 RESID 10 (I): 4.120 -0.382 0.308 0.404 -1.613 1.534 RESID 11 (C): 4.323 -0.195 1.675 1.378 2.053 0.826 RESID 12 (R): -4.039 0.093 -0.953 1.388 0.449 -1.249 RESID 13 (G): 2.430 ----- -0.742 -1.714 ----- 0.789 RESID 14 (V): -1.607 -0.714 0.561 2.287 -0.209 -0.519 RESID 15 (D): 0.706 -0.465 -0.363 0.414 -0.977 -0.159 RESID 16 (G): 2.286 ----- -1.751 2.050 ----- -0.217 RESID 17 (K): -2.000 -0.388 -2.187 -0.902 0.484 -0.408 RESID 18 (Y): -0.995 -0.099 -0.685 -2.737 -1.642 -0.367 RESID 19 (K): -2.175 0.406 1.923 0.470 0.105 0.224 RESID 20 (C): 6.697 -0.117 2.258 1.703 3.946 0.742 RESID 21 (P): ----- 0.016 0.040 -0.100 0.749 ----- RESID 22 (K): 2.389 -0.246 -1.011 -0.078 0.487 0.480 RESID 23 (C): 1.617 0.038 0.119 -0.416 2.707 -0.081 RESID 24 (G): 2.290 ----- -0.311 1.165 ----- -0.370 RESID 25 (V): 4.865 -0.091 -0.462 2.294 -1.334 1.057 RESID 26 (R): 1.750 0.576 1.603 -0.427 -2.280 0.097 RESID 27 (Y): -0.844 1.613 -0.934 1.033 2.182 0.373 RESID 28 (C): 2.486 -0.053 1.241 -0.181 6.616 0.431 RESID 29 (S): 2.013 0.537 4.276 0.251 0.470 -0.169 RESID 30 (L): ----- 0.109 -0.127 -0.445 -0.281 -1.491 RESID 31 (K): -0.523 -0.231 1.726 0.732 0.243 -0.327 RESID 32 (C): 1.653 -0.631 -0.049 5.849 2.509 -0.333 RESID 33 (Y): -5.250 -0.164 2.292 2.476 1.101 -0.252 RESID 34 (K): -3.195 -0.371 -0.362 0.401 1.023 0.203 RESID 35 (D): 1.008 -0.426 0.724 0.972 -2.801 -0.724 RESID 36 (A): 3.963 -1.083 1.209 1.928 -0.458 -0.475 RESID 37 (A): -5.466 -0.319 0.421 -0.304 -1.097 -0.967 RESID 38 (K): -2.664 -0.168 -1.273 -0.768 2.043 -1.893 RESID 39 (H): 0.394 0.292 -1.688 -3.191 -2.302 0.170 RESID 40 (V): -2.199 -0.544 -0.120 -0.076 0.156 -0.818 RESID 41 (H): 0.348 0.110 -0.406 -1.139 -2.329 0.143 RESID 42 (K): 2.819 ----- 0.478 -0.761 0.088 0.366 RESID 43 (E): -0.019 -0.267 0.751 0.278 -0.471 -0.157 RESID 44 (S): -1.812 -0.439 -0.123 -0.437 0.628 -0.185 RESID 45 (E): 1.635 -0.274 -1.218 0.034 0.146 -0.389 DATA CS_STAT_INFO N RMS: 2.806 ppm Count: 41 Average Difference: -0.595 +/- 2.776 ppm DATA CS_STAT_INFO HA RMS: 0.509 ppm Count: 48 Average Difference: 0.175 +/- 0.483 ppm DATA CS_STAT_INFO C RMS: 1.297 ppm Count: 44 Average Difference: -0.186 +/- 1.299 ppm DATA CS_STAT_INFO CA RMS: 2.036 ppm Count: 46 Average Difference: -0.242 +/- 2.044 ppm DATA CS_STAT_INFO CB RMS: 1.984 ppm Count: 41 Average Difference: -0.405 +/- 1.967 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 42 Average Difference: 0.100 +/- 0.649 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID -1 (P): HA 4.293 4.293 4.601 -0.308 RESID -1 (P): CA 63.002 63.002 63.044 -0.042 RESID -1 (P): CB 32.218 32.218 31.633 0.585 RESID 1 (M): HA 3.967 3.967 4.428 -0.461 RESID 1 (M): CA 57.335 57.335 54.519 2.816 RESID 1 (M): CB 34.180 34.180 35.369 -1.189 RESID 2 (V): C 175.654 175.654 175.589 0.065 RESID 2 (V): CA 55.183 55.183 62.530 -7.347 RESID 2 (V): CB 33.173 33.173 32.100 1.073 RESID 3 (S): N 121.996 121.996 115.445 6.551 RESID 3 (S): HA 4.323 4.323 4.608 -0.285 RESID 3 (S): C 176.021 176.021 173.826 2.195 RESID 3 (S): CA 62.208 62.208 57.705 4.503 RESID 3 (S): H 8.103 8.103 7.892 0.211 RESID 4 (S): N 119.715 119.715 116.226 3.489 RESID 4 (S): HA 4.317 4.317 4.572 -0.255 RESID 4 (S): C 174.010 174.010 173.795 0.215 RESID 4 (S): CA 58.177 58.177 58.372 -0.195 RESID 4 (S): CB 63.763 63.763 63.061 0.702 RESID 4 (S): H 8.298 8.298 8.353 -0.055 RESID 5 (A): N 126.016 126.016 123.301 2.715 RESID 5 (A): HA 4.169 4.169 4.556 -0.387 RESID 5 (A): C 177.297 177.297 174.772 2.525 RESID 5 (A): CA 52.384 52.384 51.950 0.434 RESID 5 (A): CB 19.106 19.106 20.730 -1.624 RESID 5 (A): H 8.119 8.119 7.484 0.635 RESID 6 (V): N 119.174 119.174 119.507 -0.333 RESID 6 (V): HA 3.948 3.948 4.374 -0.426 RESID 6 (V): C 175.743 175.743 174.025 1.718 RESID 6 (V): CA 61.668 61.668 60.348 1.320 RESID 6 (V): CB 32.841 32.841 34.011 -1.170 RESID 6 (V): H 7.861 7.861 8.246 -0.385 RESID 7 (K): N 123.999 123.999 124.330 -0.331 RESID 7 (K): HA 4.167 4.167 4.663 -0.496 RESID 7 (K): C 175.665 175.665 176.008 -0.343 RESID 7 (K): CA 55.290 55.290 54.086 1.204 RESID 7 (K): CB 33.541 33.541 33.679 -0.138 RESID 7 (K): H 8.054 8.054 8.285 -0.231 RESID 8 (C): N 121.428 121.428 122.942 -1.514 RESID 8 (C): HA 3.643 3.643 4.526 -0.883 RESID 8 (C): C 177.383 177.383 176.318 1.065 RESID 8 (C): CA 59.766 59.766 59.511 0.255 RESID 8 (C): CB 30.909 30.909 26.806 4.103 RESID 8 (C): H 8.539 8.539 8.848 -0.309 RESID 9 (G): N 118.862 118.862 116.237 2.625 RESID 9 (G): C 172.770 172.770 174.685 -1.915 RESID 9 (G): CA 46.144 46.144 45.585 0.559 RESID 9 (G): H 9.365 9.365 9.045 0.320 RESID 10 (I): N 122.885 122.885 118.192 4.693 RESID 10 (I): HA 3.982 3.982 4.244 -0.262 RESID 10 (I): C 175.980 175.980 175.187 0.793 RESID 10 (I): CA 63.056 63.056 62.306 0.750 RESID 10 (I): CB 37.944 37.944 39.268 -1.324 RESID 10 (I): H 8.972 8.972 7.307 1.665 RESID 11 (C): N 118.245 118.245 113.301 4.944 RESID 11 (C): HA 4.649 4.649 4.878 -0.229 RESID 11 (C): C 176.780 176.780 175.180 1.600 RESID 11 (C): CA 59.094 59.094 57.648 1.446 RESID 11 (C): CB 31.972 31.972 29.953 2.019 RESID 11 (C): H 8.466 8.466 7.657 0.809 RESID 12 (R): N 116.067 116.067 119.700 -3.633 RESID 12 (R): HA 4.216 4.216 4.152 0.064 RESID 12 (R): C 175.637 175.637 176.248 -0.611 RESID 12 (R): CA 57.960 57.960 56.911 1.049 RESID 12 (R): CB 27.104 27.104 26.926 0.178 RESID 12 (R): H 7.255 7.255 8.493 -1.238 RESID 13 (G): N 109.951 109.951 105.534 4.417 RESID 13 (G): C 173.169 173.169 173.496 -0.327 RESID 13 (G): CA 44.304 44.304 45.873 -1.569 RESID 13 (G): H 8.795 8.795 7.894 0.901 RESID 14 (V): N 113.644 113.644 116.279 -2.635 RESID 14 (V): HA 4.044 4.044 4.668 -0.624 RESID 14 (V): C 174.970 174.970 174.503 0.467 RESID 14 (V): CA 61.231 61.231 58.805 2.426 RESID 14 (V): CB 33.838 33.838 33.514 0.324 RESID 14 (V): H 7.266 7.266 7.725 -0.459 RESID 15 (D): N 119.913 119.913 118.855 1.058 RESID 15 (D): HA 4.231 4.231 4.719 -0.488 RESID 15 (D): C 176.279 176.279 176.843 -0.564 RESID 15 (D): CA 55.023 55.023 54.416 0.607 RESID 15 (D): CB 39.947 39.947 40.879 -0.932 RESID 15 (D): H 8.223 8.223 8.350 -0.127 RESID 16 (G): N 109.534 109.534 107.450 2.084 RESID 16 (G): C 173.120 173.120 174.874 -1.754 RESID 16 (G): CA 46.096 46.096 44.198 1.898 RESID 16 (G): H 8.617 8.617 8.754 -0.137 RESID 17 (K): N 121.534 121.534 123.669 -2.135 RESID 17 (K): HA 3.645 3.645 3.997 -0.352 RESID 17 (K): C 175.029 175.029 177.070 -2.041 RESID 17 (K): CA 57.511 57.511 58.392 -0.881 RESID 17 (K): CB 33.144 33.144 32.656 0.488 RESID 17 (K): H 7.318 7.318 7.779 -0.461 RESID 18 (Y): N 119.391 119.391 119.624 -0.233 RESID 18 (Y): HA 4.452 4.452 4.696 -0.244 RESID 18 (Y): C 174.241 174.241 174.504 -0.263 RESID 18 (Y): CA 55.548 55.548 57.427 -1.879 RESID 18 (Y): CB 38.496 38.496 40.905 -2.409 RESID 18 (Y): H 7.661 7.661 8.022 -0.361 RESID 19 (K): N 120.140 120.140 121.423 -1.283 RESID 19 (K): HA 4.941 4.941 4.627 0.314 RESID 19 (K): C 176.321 176.321 174.547 1.774 RESID 19 (K): CA 54.564 54.564 54.159 0.405 RESID 19 (K): CB 36.018 36.018 36.128 -0.110 RESID 19 (K): H 8.395 8.395 8.427 -0.032 RESID 20 (C): N 131.127 131.127 124.742 6.385 RESID 20 (C): HA 4.931 4.931 5.077 -0.146 RESID 20 (C): C 176.321 176.321 173.952 2.369 RESID 20 (C): CA 57.292 57.292 55.542 1.750 RESID 20 (C): CB 30.866 30.866 26.766 4.100 RESID 20 (C): H 9.391 9.391 8.613 0.778 RESID 21 (P): HA 4.400 4.400 4.368 0.032 RESID 21 (P): C 176.764 176.764 176.913 -0.149 RESID 21 (P): CA 64.435 64.435 64.555 -0.120 RESID 21 (P): CB 32.325 32.325 31.573 0.752 RESID 22 (K): N 120.217 120.217 118.958 1.259 RESID 22 (K): HA 4.198 4.198 4.224 -0.026 RESID 22 (K): C 176.798 176.798 177.687 -0.889 RESID 22 (K): CA 57.627 57.627 57.874 -0.247 RESID 22 (K): CB 33.262 33.262 32.171 1.091 RESID 22 (K): H 8.550 8.550 8.581 -0.031 RESID 23 (C): N 115.450 115.450 113.863 1.587 RESID 23 (C): HA 4.987 4.987 4.807 0.180 RESID 23 (C): C 176.434 176.434 176.527 -0.093 RESID 23 (C): CA 58.155 58.155 58.625 -0.470 RESID 23 (C): CB 32.482 32.482 30.054 2.428 RESID 23 (C): H 7.886 7.886 8.178 -0.292 RESID 24 (G): N 112.961 112.961 110.804 2.157 RESID 24 (G): C 173.369 173.369 173.613 -0.244 RESID 24 (G): CA 46.152 46.152 44.922 1.230 RESID 24 (G): H 7.958 7.958 8.421 -0.463 RESID 25 (V): N 123.968 123.968 119.223 4.745 RESID 25 (V): HA 3.979 3.979 4.123 -0.144 RESID 25 (V): C 173.934 173.934 174.581 -0.647 RESID 25 (V): CA 63.136 63.136 60.963 2.173 RESID 25 (V): CB 31.959 31.959 33.417 -1.458 RESID 25 (V): H 8.348 8.348 7.345 1.003 RESID 26 (R): N 125.641 125.641 125.007 0.634 RESID 26 (R): HA 5.260 5.260 4.712 0.548 RESID 26 (R): C 177.008 177.008 175.336 1.672 RESID 26 (R): CA 53.328 53.328 53.740 -0.412 RESID 26 (R): CB 29.323 29.323 31.112 -1.789 RESID 26 (R): H 8.379 8.379 8.314 0.065 RESID 27 (Y): N 117.706 117.706 119.387 -1.681 RESID 27 (Y): HA 6.693 6.693 5.078 1.615 RESID 27 (Y): C 175.404 175.404 176.563 -1.159 RESID 27 (Y): CA 55.476 55.476 53.776 1.700 RESID 27 (Y): CB 41.903 41.903 39.359 2.544 RESID 27 (Y): H 8.631 8.631 8.004 0.627 RESID 28 (C): N 118.515 118.515 117.151 1.364 RESID 28 (C): HA 4.905 4.905 5.010 -0.105 RESID 28 (C): C 176.186 176.186 175.115 1.071 RESID 28 (C): CA 58.614 58.614 58.733 -0.119 RESID 28 (C): CB 34.827 34.827 27.944 6.883 RESID 28 (C): H 8.817 8.817 8.397 0.420 RESID 29 (S): N 114.067 114.067 112.972 1.095 RESID 29 (S): HA 4.877 4.877 4.244 0.633 RESID 29 (S): C 178.077 178.077 173.436 4.641 RESID 29 (S): CA 57.260 57.260 57.513 -0.253 RESID 29 (S): CB 65.051 65.051 64.112 0.939 RESID 29 (S): H 7.400 7.400 7.396 0.004 RESID 30 (L): HA 4.039 4.039 4.078 -0.039 RESID 30 (L): C 178.077 178.077 177.396 0.681 RESID 30 (L): CA 57.451 57.451 57.096 0.355 RESID 30 (L): CB 41.229 41.229 41.662 -0.433 RESID 30 (L): H 6.951 6.951 8.439 -1.488 RESID 31 (K): N 118.534 118.534 119.696 -1.162 RESID 31 (K): HA 3.790 3.790 4.029 -0.239 RESID 31 (K): C 179.162 179.162 177.625 1.537 RESID 31 (K): CA 59.867 59.867 58.650 1.218 RESID 31 (K): CB 31.907 31.907 31.464 0.443 RESID 31 (K): H 8.030 8.030 7.651 0.379 RESID 32 (C): N 118.700 118.700 116.674 2.026 RESID 32 (C): HA 3.985 3.985 4.582 -0.597 RESID 32 (C): C 176.766 176.766 176.793 -0.027 RESID 32 (C): CA 65.679 65.679 59.290 6.389 RESID 32 (C): CB 29.549 29.549 27.312 2.236 RESID 32 (C): H 7.424 7.424 7.651 -0.227 RESID 33 (Y): N 118.151 118.151 123.805 -5.654 RESID 33 (Y): HA 3.110 3.110 3.249 -0.139 RESID 33 (Y): C 178.549 178.549 175.693 2.856 RESID 33 (Y): CA 61.187 61.187 58.573 2.614 RESID 33 (Y): CB 38.846 38.846 37.815 1.031 RESID 33 (Y): H 7.918 7.918 7.566 0.352 RESID 34 (K): N 114.631 114.631 117.043 -2.412 RESID 34 (K): HA 3.922 3.922 4.165 -0.243 RESID 34 (K): C 174.991 174.991 175.502 -0.511 RESID 34 (K): CA 55.951 55.951 56.164 -0.213 RESID 34 (K): CB 32.145 32.145 31.112 1.033 RESID 34 (K): H 7.939 7.939 7.441 0.498 RESID 35 (D): N 121.194 121.194 119.691 1.503 RESID 35 (D): HA 4.294 4.294 4.734 -0.440 RESID 35 (D): C 175.480 175.480 174.866 0.614 RESID 35 (D): CA 54.339 54.339 53.159 1.180 RESID 35 (D): CB 40.361 40.361 43.490 -3.129 RESID 35 (D): H 7.115 7.115 7.875 -0.760 RESID 36 (A): N 130.311 130.311 125.743 4.568 RESID 36 (A): HA 3.887 3.887 5.007 -1.120 RESID 36 (A): C 177.717 177.717 176.271 1.446 RESID 36 (A): CA 53.526 53.526 51.555 1.971 RESID 36 (A): CB 18.711 18.711 18.829 -0.118 RESID 36 (A): H 8.073 8.073 8.571 -0.498 RESID 37 (A): N 117.133 117.133 122.426 -5.293 RESID 37 (A): HA 4.086 4.086 4.462 -0.376 RESID 37 (A): C 178.989 178.989 178.351 0.638 RESID 37 (A): CA 53.211 53.211 53.323 -0.112 RESID 37 (A): CB 19.147 19.147 20.447 -1.300 RESID 37 (A): H 7.839 7.839 9.009 -1.170 RESID 38 (K): N 114.127 114.127 116.788 -2.661 RESID 38 (K): HA 4.295 4.295 4.502 -0.207 RESID 38 (K): C 175.690 175.690 176.939 -1.249 RESID 38 (K): CA 56.203 56.203 56.846 -0.643 RESID 38 (K): CB 36.148 36.148 34.516 1.632 RESID 38 (K): H 7.292 7.292 9.182 -1.890 RESID 39 (H): N 122.110 122.110 122.540 -0.430 RESID 39 (H): HA 4.763 4.763 4.499 0.264 RESID 39 (H): C 171.783 171.783 173.615 -1.832 RESID 39 (H): CA 52.635 52.635 55.471 -2.836 RESID 39 (H): CB 27.629 27.629 29.698 -2.069 RESID 39 (H): H 8.393 8.393 8.722 -0.329 RESID 40 (V): N 123.393 123.393 127.242 -3.849 RESID 40 (V): HA 3.747 3.747 4.100 -0.353 RESID 40 (V): C 175.292 175.292 175.244 0.048 RESID 40 (V): CA 61.164 61.164 62.243 -1.079 RESID 40 (V): CB 34.132 34.132 32.511 1.621 RESID 40 (V): H 7.811 7.811 7.913 -0.102 RESID 41 (H): N 125.669 125.669 126.459 -0.790 RESID 41 (H): HA 4.878 4.878 4.766 0.112 RESID 41 (H): C 174.640 174.640 174.510 0.130 RESID 41 (H): CA 52.900 52.900 55.720 -2.820 RESID 41 (H): CB 30.067 30.067 32.178 -2.111 RESID 41 (H): H 8.512 8.512 8.664 -0.152 RESID 42 (K): N 123.564 123.564 122.583 0.981 RESID 42 (K): C 176.739 176.739 175.552 1.187 RESID 42 (K): CA 56.320 56.320 55.860 0.460 RESID 42 (K): CB 33.229 33.229 33.065 0.165 RESID 42 (K): H 8.668 8.668 8.546 0.122 RESID 43 (E): N 122.633 122.633 118.768 3.865 RESID 43 (E): HA 4.110 4.110 3.939 0.171 RESID 43 (E): C 176.569 176.569 175.604 0.965 RESID 43 (E): CA 57.097 57.097 56.948 0.149 RESID 43 (E): CB 29.948 29.948 27.977 1.971 RESID 43 (E): H 8.590 8.590 8.450 0.140 RESID 44 (S): N 115.147 115.147 111.141 4.006 RESID 44 (S): HA 4.268 4.268 4.120 0.148 RESID 44 (S): C 174.336 174.336 174.211 0.125 RESID 44 (S): CA 58.348 58.348 59.014 -0.666 RESID 44 (S): CB 63.724 63.724 63.567 0.157 RESID 44 (S): H 8.105 8.105 8.190 -0.085 RESID 45 (E): N 122.849 122.849 121.935 0.914 RESID 45 (E): HA 4.163 4.163 4.212 -0.049 RESID 45 (E): C 175.304 175.304 176.059 -0.755 RESID 45 (E): CA 56.412 56.412 56.345 0.067 RESID 45 (E): CB 30.130 30.130 28.863 1.267 RESID 45 (E): H 8.183 8.183 8.645 -0.462 N HA C CA CB H RESID 1 (M): ----- -0.461 ----- 2.816 -1.189 ----- RESID 2 (V): ----- ----- 0.065 -7.347 1.073 ----- RESID 3 (S): 6.551 -0.285 2.195 4.503 ----- 0.211 RESID 4 (S): 3.489 -0.255 0.215 -0.195 0.702 -0.055 RESID 5 (A): 2.715 -0.387 2.525 0.434 -1.624 0.635 RESID 6 (V): -0.333 -0.426 1.718 1.320 -1.170 -0.385 RESID 7 (K): -0.331 -0.496 -0.343 1.204 -0.138 -0.231 RESID 8 (C): -1.514 -0.883 1.065 0.255 4.103 -0.309 RESID 9 (G): 2.625 ----- -1.915 0.559 ----- 0.320 RESID 10 (I): 4.693 -0.262 0.793 0.750 -1.324 1.665 RESID 11 (C): 4.944 -0.229 1.600 1.446 2.019 0.809 RESID 12 (R): -3.633 0.064 -0.611 1.049 0.178 -1.238 RESID 13 (G): 4.417 ----- -0.327 -1.569 ----- 0.901 RESID 14 (V): -2.635 -0.624 0.467 2.426 0.324 -0.459 RESID 15 (D): 1.058 -0.488 -0.564 0.607 -0.932 -0.127 RESID 16 (G): 2.084 ----- -1.754 1.898 ----- -0.137 RESID 17 (K): -2.135 -0.352 -2.041 -0.881 0.488 -0.461 RESID 18 (Y): -0.233 -0.244 -0.263 -1.879 -2.409 -0.361 RESID 19 (K): -1.283 0.314 1.774 0.405 -0.110 -0.032 RESID 20 (C): 6.385 -0.146 2.369 1.750 4.100 0.778 RESID 21 (P): ----- 0.032 -0.149 -0.120 0.752 ----- RESID 22 (K): 1.259 -0.026 -0.889 -0.247 1.091 -0.031 RESID 23 (C): 1.587 0.180 -0.093 -0.470 2.428 -0.292 RESID 24 (G): 2.157 ----- -0.244 1.230 ----- -0.463 RESID 25 (V): 4.745 -0.144 -0.647 2.173 -1.458 1.003 RESID 26 (R): 0.634 0.548 1.672 -0.412 -1.789 0.065 RESID 27 (Y): -1.681 1.615 -1.159 1.700 2.544 0.627 RESID 28 (C): 1.364 -0.105 1.071 -0.119 6.883 0.420 RESID 29 (S): 1.095 0.633 4.641 -0.253 0.939 0.004 RESID 30 (L): ----- -0.039 0.681 0.355 -0.433 -1.488 RESID 31 (K): -1.162 -0.239 1.537 1.218 0.443 0.379 RESID 32 (C): 2.026 -0.597 -0.027 6.389 2.236 -0.227 RESID 33 (Y): -5.654 -0.139 2.856 2.614 1.031 0.352 RESID 34 (K): -2.412 -0.243 -0.511 -0.213 1.033 0.498 RESID 35 (D): 1.503 -0.440 0.614 1.180 -3.129 -0.760 RESID 36 (A): 4.568 -1.120 1.446 1.971 -0.118 -0.498 RESID 37 (A): -5.293 -0.376 0.638 -0.112 -1.300 -1.170 RESID 38 (K): -2.661 -0.207 -1.249 -0.643 1.632 -1.890 RESID 39 (H): -0.430 0.264 -1.832 -2.836 -2.069 -0.329 RESID 40 (V): -3.849 -0.353 0.048 -1.079 1.621 -0.102 RESID 41 (H): -0.790 0.112 0.130 -2.820 -2.111 -0.152 RESID 42 (K): 0.981 ----- 1.187 0.460 0.165 0.122 RESID 43 (E): 3.865 0.171 0.965 0.149 1.971 0.140 RESID 44 (S): 4.006 0.148 0.125 -0.666 0.157 -0.085 RESID 45 (E): 0.914 -0.049 -0.755 0.067 1.267 -0.462 DATA CS_STAT_INFO N RMS: 3.115 ppm Count: 41 Average Difference: -0.820 +/- 3.043 ppm DATA CS_STAT_INFO HA RMS: 0.506 ppm Count: 48 Average Difference: 0.171 +/- 0.482 ppm DATA CS_STAT_INFO C RMS: 1.426 ppm Count: 44 Average Difference: -0.387 +/- 1.389 ppm DATA CS_STAT_INFO CA RMS: 2.044 ppm Count: 46 Average Difference: -0.414 +/- 2.023 ppm DATA CS_STAT_INFO CB RMS: 1.977 ppm Count: 41 Average Difference: -0.450 +/- 1.949 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 42 Average Difference: 0.067 +/- 0.671 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID -1 (P): HA 4.293 4.293 4.294 -0.001 RESID -1 (P): CA 63.002 63.002 63.669 -0.667 RESID -1 (P): CB 32.218 32.218 31.785 0.433 RESID 1 (M): HA 3.967 3.967 4.688 -0.721 RESID 1 (M): CA 57.335 57.335 54.928 2.407 RESID 1 (M): CB 34.180 34.180 35.531 -1.351 RESID 2 (V): C 175.654 175.654 176.223 -0.569 RESID 2 (V): CA 55.183 55.183 62.628 -7.445 RESID 2 (V): CB 33.173 33.173 31.894 1.279 RESID 3 (S): N 121.996 121.996 114.768 7.228 RESID 3 (S): HA 4.323 4.323 4.275 0.048 RESID 3 (S): C 176.021 176.021 174.157 1.864 RESID 3 (S): CA 62.208 62.208 59.370 2.838 RESID 3 (S): H 8.103 8.103 8.369 -0.266 RESID 4 (S): N 119.715 119.715 115.937 3.778 RESID 4 (S): HA 4.317 4.317 4.470 -0.153 RESID 4 (S): C 174.010 174.010 174.272 -0.262 RESID 4 (S): CA 58.177 58.177 58.697 -0.520 RESID 4 (S): CB 63.763 63.763 63.145 0.618 RESID 4 (S): H 8.298 8.298 8.280 0.018 RESID 5 (A): N 126.016 126.016 122.665 3.351 RESID 5 (A): HA 4.169 4.169 4.589 -0.420 RESID 5 (A): C 177.297 177.297 176.103 1.194 RESID 5 (A): CA 52.384 52.384 51.240 1.144 RESID 5 (A): CB 19.106 19.106 20.280 -1.174 RESID 5 (A): H 8.119 8.119 7.308 0.811 RESID 6 (V): N 119.174 119.174 118.132 1.042 RESID 6 (V): HA 3.948 3.948 4.341 -0.393 RESID 6 (V): C 175.743 175.743 174.420 1.323 RESID 6 (V): CA 61.668 61.668 61.029 0.639 RESID 6 (V): CB 32.841 32.841 35.010 -2.169 RESID 6 (V): H 7.861 7.861 8.227 -0.366 RESID 7 (K): N 123.999 123.999 124.702 -0.703 RESID 7 (K): HA 4.167 4.167 4.694 -0.527 RESID 7 (K): C 175.665 175.665 176.026 -0.361 RESID 7 (K): CA 55.290 55.290 54.034 1.256 RESID 7 (K): CB 33.541 33.541 33.021 0.520 RESID 7 (K): H 8.054 8.054 8.325 -0.271 RESID 8 (C): N 121.428 121.428 121.752 -0.324 RESID 8 (C): HA 3.643 3.643 4.412 -0.769 RESID 8 (C): C 177.383 177.383 176.187 1.196 RESID 8 (C): CA 59.766 59.766 59.806 -0.040 RESID 8 (C): CB 30.909 30.909 26.594 4.315 RESID 8 (C): H 8.539 8.539 8.918 -0.379 RESID 9 (G): N 118.862 118.862 116.623 2.239 RESID 9 (G): C 172.770 172.770 174.518 -1.748 RESID 9 (G): CA 46.144 46.144 45.799 0.345 RESID 9 (G): H 9.365 9.365 8.815 0.550 RESID 10 (I): N 122.885 122.885 118.924 3.961 RESID 10 (I): HA 3.982 3.982 4.205 -0.223 RESID 10 (I): C 175.980 175.980 175.991 -0.011 RESID 10 (I): CA 63.056 63.056 62.625 0.431 RESID 10 (I): CB 37.944 37.944 39.102 -1.158 RESID 10 (I): H 8.972 8.972 7.339 1.633 RESID 11 (C): N 118.245 118.245 114.149 4.096 RESID 11 (C): HA 4.649 4.649 4.881 -0.232 RESID 11 (C): C 176.780 176.780 175.101 1.679 RESID 11 (C): CA 59.094 59.094 57.900 1.194 RESID 11 (C): CB 31.972 31.972 30.713 1.259 RESID 11 (C): H 8.466 8.466 7.747 0.719 RESID 12 (R): N 116.067 116.067 119.370 -3.303 RESID 12 (R): HA 4.216 4.216 4.125 0.091 RESID 12 (R): C 175.637 175.637 176.477 -0.840 RESID 12 (R): CA 57.960 57.960 56.996 0.964 RESID 12 (R): CB 27.104 27.104 26.887 0.217 RESID 12 (R): H 7.255 7.255 8.536 -1.281 RESID 13 (G): N 109.951 109.951 107.229 2.722 RESID 13 (G): C 173.169 173.169 174.182 -1.013 RESID 13 (G): CA 44.304 44.304 45.885 -1.581 RESID 13 (G): H 8.795 8.795 7.888 0.907 RESID 14 (V): N 113.644 113.644 115.430 -1.786 RESID 14 (V): HA 4.044 4.044 4.595 -0.551 RESID 14 (V): C 174.970 174.970 174.595 0.375 RESID 14 (V): CA 61.231 61.231 59.462 1.769 RESID 14 (V): CB 33.838 33.838 34.252 -0.414 RESID 14 (V): H 7.266 7.266 7.840 -0.574 RESID 15 (D): N 119.913 119.913 119.060 0.853 RESID 15 (D): HA 4.231 4.231 4.676 -0.445 RESID 15 (D): C 176.279 176.279 176.737 -0.458 RESID 15 (D): CA 55.023 55.023 54.676 0.347 RESID 15 (D): CB 39.947 39.947 40.796 -0.849 RESID 15 (D): H 8.223 8.223 8.388 -0.165 RESID 16 (G): N 109.534 109.534 107.066 2.468 RESID 16 (G): C 173.120 173.120 174.868 -1.748 RESID 16 (G): CA 46.096 46.096 44.116 1.980 RESID 16 (G): H 8.617 8.617 8.790 -0.173 RESID 17 (K): N 121.534 121.534 122.930 -1.396 RESID 17 (K): HA 3.645 3.645 4.011 -0.366 RESID 17 (K): C 175.029 175.029 177.134 -2.105 RESID 17 (K): CA 57.511 57.511 58.305 -0.794 RESID 17 (K): CB 33.144 33.144 32.620 0.524 RESID 17 (K): H 7.318 7.318 7.725 -0.407 RESID 18 (Y): N 119.391 119.391 120.229 -0.838 RESID 18 (Y): HA 4.452 4.452 4.594 -0.142 RESID 18 (Y): C 174.241 174.241 174.839 -0.598 RESID 18 (Y): CA 55.548 55.548 58.000 -2.452 RESID 18 (Y): CB 38.496 38.496 40.381 -1.885 RESID 18 (Y): H 7.661 7.661 8.039 -0.378 RESID 19 (K): N 120.140 120.140 122.529 -2.389 RESID 19 (K): HA 4.941 4.941 4.486 0.455 RESID 19 (K): C 176.321 176.321 174.382 1.939 RESID 19 (K): CA 54.564 54.564 54.132 0.432 RESID 19 (K): CB 36.018 36.018 35.884 0.134 RESID 19 (K): H 8.395 8.395 8.219 0.176 RESID 20 (C): N 131.127 131.127 124.805 6.322 RESID 20 (C): HA 4.931 4.931 4.992 -0.061 RESID 20 (C): C 176.321 176.321 174.035 2.286 RESID 20 (C): CA 57.292 57.292 55.597 1.694 RESID 20 (C): CB 30.866 30.866 26.781 4.085 RESID 20 (C): H 9.391 9.391 8.517 0.874 RESID 21 (P): HA 4.400 4.400 4.394 0.006 RESID 21 (P): C 176.764 176.764 176.559 0.205 RESID 21 (P): CA 64.435 64.435 64.438 -0.003 RESID 21 (P): CB 32.325 32.325 31.509 0.816 RESID 22 (K): N 120.217 120.217 118.985 1.232 RESID 22 (K): HA 4.198 4.198 4.383 -0.185 RESID 22 (K): C 176.798 176.798 177.709 -0.911 RESID 22 (K): CA 57.627 57.627 57.341 0.286 RESID 22 (K): CB 33.262 33.262 32.715 0.547 RESID 22 (K): H 8.550 8.550 8.177 0.373 RESID 23 (C): N 115.450 115.450 114.501 0.949 RESID 23 (C): HA 4.987 4.987 5.027 -0.040 RESID 23 (C): C 176.434 176.434 176.685 -0.251 RESID 23 (C): CA 58.155 58.155 57.992 0.163 RESID 23 (C): CB 32.482 32.482 30.097 2.385 RESID 23 (C): H 7.886 7.886 8.070 -0.184 RESID 24 (G): N 112.961 112.961 110.673 2.288 RESID 24 (G): C 173.369 173.369 173.707 -0.338 RESID 24 (G): CA 46.152 46.152 45.123 1.029 RESID 24 (G): H 7.958 7.958 8.280 -0.322 RESID 25 (V): N 123.968 123.968 119.839 4.129 RESID 25 (V): HA 3.979 3.979 4.107 -0.128 RESID 25 (V): C 173.934 173.934 174.485 -0.551 RESID 25 (V): CA 63.136 63.136 60.888 2.248 RESID 25 (V): CB 31.959 31.959 33.545 -1.586 RESID 25 (V): H 8.348 8.348 7.300 1.048 RESID 26 (R): N 125.641 125.641 124.269 1.372 RESID 26 (R): HA 5.260 5.260 4.593 0.667 RESID 26 (R): C 177.008 177.008 175.443 1.565 RESID 26 (R): CA 53.328 53.328 53.618 -0.290 RESID 26 (R): CB 29.323 29.323 31.495 -2.172 RESID 26 (R): H 8.379 8.379 8.221 0.158 RESID 27 (Y): N 117.706 117.706 118.310 -0.604 RESID 27 (Y): HA 6.693 6.693 5.064 1.629 RESID 27 (Y): C 175.404 175.404 176.301 -0.897 RESID 27 (Y): CA 55.476 55.476 54.515 0.961 RESID 27 (Y): CB 41.903 41.903 39.600 2.303 RESID 27 (Y): H 8.631 8.631 8.336 0.295 RESID 28 (C): N 118.515 118.515 116.542 1.973 RESID 28 (C): HA 4.905 4.905 4.932 -0.027 RESID 28 (C): C 176.186 176.186 174.969 1.217 RESID 28 (C): CA 58.614 58.614 58.941 -0.327 RESID 28 (C): CB 34.827 34.827 28.126 6.701 RESID 28 (C): H 8.817 8.817 8.392 0.425 RESID 29 (S): N 114.067 114.067 112.031 2.036 RESID 29 (S): HA 4.877 4.877 4.217 0.660 RESID 29 (S): C 178.077 178.077 173.839 4.238 RESID 29 (S): CA 57.260 57.260 56.953 0.307 RESID 29 (S): CB 65.051 65.051 64.743 0.308 RESID 29 (S): H 7.400 7.400 7.550 -0.150 RESID 30 (L): HA 4.039 4.039 3.922 0.117 RESID 30 (L): C 178.077 178.077 178.008 0.069 RESID 30 (L): CA 57.451 57.451 57.739 -0.288 RESID 30 (L): CB 41.229 41.229 41.418 -0.189 RESID 30 (L): H 6.951 6.951 8.344 -1.393 RESID 31 (K): N 118.534 118.534 117.719 0.815 RESID 31 (K): HA 3.790 3.790 4.038 -0.248 RESID 31 (K): C 179.162 179.162 177.489 1.673 RESID 31 (K): CA 59.867 59.867 58.651 1.216 RESID 31 (K): CB 31.907 31.907 31.586 0.321 RESID 31 (K): H 8.030 8.030 8.386 -0.356 RESID 32 (C): N 118.700 118.700 116.034 2.666 RESID 32 (C): HA 3.985 3.985 4.676 -0.691 RESID 32 (C): C 176.766 176.766 176.870 -0.104 RESID 32 (C): CA 65.679 65.679 59.492 6.188 RESID 32 (C): CB 29.549 29.549 27.909 1.640 RESID 32 (C): H 7.424 7.424 7.591 -0.167 RESID 33 (Y): N 118.151 118.151 123.595 -5.444 RESID 33 (Y): HA 3.110 3.110 3.189 -0.079 RESID 33 (Y): C 178.549 178.549 176.177 2.372 RESID 33 (Y): CA 61.187 61.187 58.693 2.494 RESID 33 (Y): CB 38.846 38.846 37.739 1.107 RESID 33 (Y): H 7.918 7.918 7.993 -0.075 RESID 34 (K): N 114.631 114.631 117.832 -3.201 RESID 34 (K): HA 3.922 3.922 4.237 -0.315 RESID 34 (K): C 174.991 174.991 175.461 -0.470 RESID 34 (K): CA 55.951 55.951 55.625 0.326 RESID 34 (K): CB 32.145 32.145 30.998 1.147 RESID 34 (K): H 7.939 7.939 7.848 0.091 RESID 35 (D): N 121.194 121.194 119.407 1.787 RESID 35 (D): HA 4.294 4.294 4.741 -0.447 RESID 35 (D): C 175.480 175.480 174.925 0.555 RESID 35 (D): CA 54.339 54.339 52.911 1.428 RESID 35 (D): CB 40.361 40.361 43.506 -3.145 RESID 35 (D): H 7.115 7.115 7.832 -0.717 RESID 36 (A): N 130.311 130.311 125.161 5.150 RESID 36 (A): HA 3.887 3.887 4.926 -1.039 RESID 36 (A): C 177.717 177.717 176.953 0.764 RESID 36 (A): CA 53.526 53.526 52.244 1.282 RESID 36 (A): CB 18.711 18.711 19.097 -0.386 RESID 36 (A): H 8.073 8.073 8.463 -0.390 RESID 37 (A): N 117.133 117.133 121.050 -3.917 RESID 37 (A): HA 4.086 4.086 4.261 -0.175 RESID 37 (A): C 178.989 178.989 178.814 0.175 RESID 37 (A): CA 53.211 53.211 54.334 -1.123 RESID 37 (A): CB 19.147 19.147 19.052 0.095 RESID 37 (A): H 7.839 7.839 8.257 -0.418 RESID 38 (K): N 114.127 114.127 116.162 -2.035 RESID 38 (K): HA 4.295 4.295 4.450 -0.155 RESID 38 (K): C 175.690 175.690 177.362 -1.672 RESID 38 (K): CA 56.203 56.203 57.158 -0.955 RESID 38 (K): CB 36.148 36.148 34.197 1.951 RESID 38 (K): H 7.292 7.292 9.080 -1.788 RESID 39 (H): N 122.110 122.110 121.544 0.566 RESID 39 (H): HA 4.763 4.763 4.540 0.223 RESID 39 (H): C 171.783 171.783 173.543 -1.760 RESID 39 (H): CA 52.635 52.635 55.248 -2.613 RESID 39 (H): CB 27.629 27.629 29.432 -1.803 RESID 39 (H): H 8.393 8.393 8.660 -0.267 RESID 40 (V): N 123.393 123.393 127.441 -4.048 RESID 40 (V): HA 3.747 3.747 4.139 -0.392 RESID 40 (V): C 175.292 175.292 175.531 -0.239 RESID 40 (V): CA 61.164 61.164 61.531 -0.367 RESID 40 (V): CB 34.132 34.132 32.389 1.743 RESID 40 (V): H 7.811 7.811 7.827 -0.016 RESID 41 (H): N 125.669 125.669 126.299 -0.630 RESID 41 (H): HA 4.878 4.878 4.685 0.193 RESID 41 (H): C 174.640 174.640 174.894 -0.254 RESID 41 (H): CA 52.900 52.900 55.621 -2.721 RESID 41 (H): CB 30.067 30.067 30.365 -0.298 RESID 41 (H): H 8.512 8.512 8.576 -0.064 RESID 42 (K): N 123.564 123.564 125.014 -1.450 RESID 42 (K): C 176.739 176.739 176.526 0.213 RESID 42 (K): CA 56.320 56.320 56.144 0.176 RESID 42 (K): CB 33.229 33.229 33.360 -0.131 RESID 42 (K): H 8.668 8.668 8.611 0.057 RESID 43 (E): N 122.633 122.633 120.312 2.321 RESID 43 (E): HA 4.110 4.110 4.103 0.007 RESID 43 (E): C 176.569 176.569 177.187 -0.618 RESID 43 (E): CA 57.097 57.097 58.065 -0.968 RESID 43 (E): CB 29.948 29.948 29.284 0.664 RESID 43 (E): H 8.590 8.590 8.539 0.051 RESID 44 (S): N 115.147 115.147 115.232 -0.085 RESID 44 (S): HA 4.268 4.268 4.458 -0.190 RESID 44 (S): C 174.336 174.336 173.817 0.519 RESID 44 (S): CA 58.348 58.348 57.572 0.776 RESID 44 (S): CB 63.724 63.724 63.972 -0.248 RESID 44 (S): H 8.105 8.105 8.019 0.086 RESID 45 (E): N 122.849 122.849 127.035 -4.186 RESID 45 (E): HA 4.163 4.163 4.291 -0.128 RESID 45 (E): C 175.304 175.304 176.217 -0.913 RESID 45 (E): CA 56.412 56.412 56.691 -0.279 RESID 45 (E): CB 30.130 30.130 29.222 0.908 RESID 45 (E): H 8.183 8.183 8.811 -0.628 N HA C CA CB H RESID 1 (M): ----- -0.721 ----- 2.407 -1.351 ----- RESID 2 (V): ----- ----- -0.569 -7.445 1.279 ----- RESID 3 (S): 7.228 0.048 1.864 2.838 ----- -0.266 RESID 4 (S): 3.778 -0.153 -0.262 -0.520 0.618 0.018 RESID 5 (A): 3.351 -0.420 1.194 1.144 -1.174 0.811 RESID 6 (V): 1.042 -0.393 1.323 0.639 -2.169 -0.366 RESID 7 (K): -0.703 -0.527 -0.361 1.256 0.520 -0.271 RESID 8 (C): -0.324 -0.769 1.196 -0.040 4.315 -0.379 RESID 9 (G): 2.239 ----- -1.748 0.345 ----- 0.550 RESID 10 (I): 3.961 -0.223 -0.011 0.431 -1.158 1.633 RESID 11 (C): 4.096 -0.232 1.679 1.194 1.259 0.719 RESID 12 (R): -3.303 0.091 -0.840 0.964 0.217 -1.281 RESID 13 (G): 2.722 ----- -1.013 -1.581 ----- 0.907 RESID 14 (V): -1.786 -0.551 0.375 1.769 -0.414 -0.574 RESID 15 (D): 0.853 -0.445 -0.458 0.347 -0.849 -0.165 RESID 16 (G): 2.468 ----- -1.748 1.980 ----- -0.173 RESID 17 (K): -1.396 -0.366 -2.105 -0.794 0.524 -0.407 RESID 18 (Y): -0.838 -0.142 -0.598 -2.452 -1.885 -0.378 RESID 19 (K): -2.389 0.455 1.939 0.432 0.134 0.176 RESID 20 (C): 6.322 -0.061 2.286 1.694 4.085 0.874 RESID 21 (P): ----- 0.006 0.205 -0.003 0.816 ----- RESID 22 (K): 1.232 -0.185 -0.911 0.286 0.547 0.373 RESID 23 (C): 0.949 -0.040 -0.251 0.163 2.385 -0.184 RESID 24 (G): 2.288 ----- -0.338 1.029 ----- -0.322 RESID 25 (V): 4.129 -0.128 -0.551 2.248 -1.586 1.048 RESID 26 (R): 1.372 0.667 1.565 -0.290 -2.172 0.158 RESID 27 (Y): -0.604 1.629 -0.897 0.961 2.303 0.295 RESID 28 (C): 1.973 -0.027 1.217 -0.327 6.701 0.425 RESID 29 (S): 2.036 0.660 4.238 0.307 0.308 -0.150 RESID 30 (L): ----- 0.117 0.069 -0.288 -0.189 -1.393 RESID 31 (K): 0.815 -0.248 1.673 1.216 0.321 -0.356 RESID 32 (C): 2.666 -0.691 -0.104 6.188 1.640 -0.167 RESID 33 (Y): -5.444 -0.079 2.372 2.494 1.107 -0.075 RESID 34 (K): -3.201 -0.315 -0.470 0.326 1.147 0.091 RESID 35 (D): 1.787 -0.447 0.555 1.428 -3.145 -0.717 RESID 36 (A): 5.150 -1.039 0.764 1.282 -0.386 -0.390 RESID 37 (A): -3.917 -0.175 0.175 -1.123 0.095 -0.418 RESID 38 (K): -2.035 -0.155 -1.672 -0.955 1.951 -1.788 RESID 39 (H): 0.566 0.223 -1.760 -2.613 -1.803 -0.267 RESID 40 (V): -4.048 -0.392 -0.239 -0.367 1.743 -0.016 RESID 41 (H): -0.630 0.193 -0.254 -2.721 -0.298 -0.064 RESID 42 (K): -1.450 ----- 0.213 0.176 -0.131 0.057 RESID 43 (E): 2.321 0.007 -0.618 -0.968 0.664 0.051 RESID 44 (S): -0.085 -0.190 0.519 0.776 -0.248 0.086 RESID 45 (E): -4.186 -0.128 -0.913 -0.279 0.908 -0.628 DATA CS_STAT_INFO N RMS: 2.994 ppm Count: 41 Average Difference: -0.707 +/- 2.945 ppm DATA CS_STAT_INFO HA RMS: 0.504 ppm Count: 48 Average Difference: 0.152 +/- 0.485 ppm DATA CS_STAT_INFO C RMS: 1.302 ppm Count: 44 Average Difference: -0.153 +/- 1.308 ppm DATA CS_STAT_INFO CA RMS: 1.927 ppm Count: 46 Average Difference: -0.280 +/- 1.927 ppm DATA CS_STAT_INFO CB RMS: 1.878 ppm Count: 41 Average Difference: -0.416 +/- 1.854 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 42 Average Difference: 0.070 +/- 0.637 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID -1 (P): HA 4.293 4.293 4.393 -0.100 RESID -1 (P): CA 63.002 63.002 63.774 -0.772 RESID -1 (P): CB 32.218 32.218 32.295 -0.077 RESID 1 (M): HA 3.967 3.967 4.405 -0.438 RESID 1 (M): CA 57.335 57.335 55.321 2.014 RESID 1 (M): CB 34.180 34.180 33.245 0.935 RESID 2 (V): C 175.654 175.654 176.785 -1.131 RESID 2 (V): CA 55.183 55.183 64.569 -9.386 RESID 2 (V): CB 33.173 33.173 31.496 1.677 RESID 3 (S): N 121.996 121.996 117.140 4.856 RESID 3 (S): HA 4.323 4.323 4.493 -0.170 RESID 3 (S): C 176.021 176.021 173.187 2.834 RESID 3 (S): CA 62.208 62.208 57.781 4.427 RESID 3 (S): H 8.103 8.103 8.164 -0.061 RESID 4 (S): N 119.715 119.715 117.791 1.924 RESID 4 (S): HA 4.317 4.317 4.243 0.074 RESID 4 (S): C 174.010 174.010 174.330 -0.320 RESID 4 (S): CA 58.177 58.177 58.668 -0.491 RESID 4 (S): CB 63.763 63.763 63.039 0.724 RESID 4 (S): H 8.298 8.298 7.733 0.565 RESID 5 (A): N 126.016 126.016 128.045 -2.029 RESID 5 (A): HA 4.169 4.169 4.743 -0.574 RESID 5 (A): C 177.297 177.297 175.574 1.723 RESID 5 (A): CA 52.384 52.384 51.628 0.756 RESID 5 (A): CB 19.106 19.106 21.719 -2.613 RESID 5 (A): H 8.119 8.119 8.300 -0.181 RESID 6 (V): N 119.174 119.174 120.550 -1.376 RESID 6 (V): HA 3.948 3.948 4.415 -0.467 RESID 6 (V): C 175.743 175.743 174.741 1.002 RESID 6 (V): CA 61.668 61.668 60.614 1.054 RESID 6 (V): CB 32.841 32.841 34.423 -1.582 RESID 6 (V): H 7.861 7.861 8.590 -0.729 RESID 7 (K): N 123.999 123.999 124.570 -0.571 RESID 7 (K): HA 4.167 4.167 4.640 -0.473 RESID 7 (K): C 175.665 175.665 175.426 0.239 RESID 7 (K): CA 55.290 55.290 54.158 1.132 RESID 7 (K): CB 33.541 33.541 33.525 0.016 RESID 7 (K): H 8.054 8.054 8.202 -0.148 RESID 8 (C): N 121.428 121.428 122.454 -1.026 RESID 8 (C): HA 3.643 3.643 4.397 -0.754 RESID 8 (C): C 177.383 177.383 176.816 0.567 RESID 8 (C): CA 59.766 59.766 59.778 -0.012 RESID 8 (C): CB 30.909 30.909 26.640 4.269 RESID 8 (C): H 8.539 8.539 8.668 -0.129 RESID 9 (G): N 118.862 118.862 116.440 2.422 RESID 9 (G): C 172.770 172.770 175.130 -2.360 RESID 9 (G): CA 46.144 46.144 46.309 -0.165 RESID 9 (G): H 9.365 9.365 9.112 0.253 RESID 10 (I): N 122.885 122.885 118.939 3.946 RESID 10 (I): HA 3.982 3.982 4.245 -0.263 RESID 10 (I): C 175.980 175.980 175.587 0.393 RESID 10 (I): CA 63.056 63.056 63.007 0.049 RESID 10 (I): CB 37.944 37.944 39.165 -1.221 RESID 10 (I): H 8.972 8.972 7.399 1.573 RESID 11 (C): N 118.245 118.245 113.513 4.732 RESID 11 (C): HA 4.649 4.649 4.738 -0.089 RESID 11 (C): C 176.780 176.780 175.204 1.576 RESID 11 (C): CA 59.094 59.094 57.806 1.288 RESID 11 (C): CB 31.972 31.972 29.900 2.072 RESID 11 (C): H 8.466 8.466 7.582 0.883 RESID 12 (R): N 116.067 116.067 120.564 -4.497 RESID 12 (R): HA 4.216 4.216 4.094 0.122 RESID 12 (R): C 175.637 175.637 176.544 -0.907 RESID 12 (R): CA 57.960 57.960 56.698 1.262 RESID 12 (R): CB 27.104 27.104 26.991 0.113 RESID 12 (R): H 7.255 7.255 8.540 -1.285 RESID 13 (G): N 109.951 109.951 106.616 3.335 RESID 13 (G): C 173.169 173.169 173.878 -0.709 RESID 13 (G): CA 44.304 44.304 45.748 -1.444 RESID 13 (G): H 8.795 8.795 8.067 0.728 RESID 14 (V): N 113.644 113.644 114.929 -1.285 RESID 14 (V): HA 4.044 4.044 4.762 -0.718 RESID 14 (V): C 174.970 174.970 174.024 0.946 RESID 14 (V): CA 61.231 61.231 59.210 2.021 RESID 14 (V): CB 33.838 33.838 34.340 -0.502 RESID 14 (V): H 7.266 7.266 7.587 -0.321 RESID 15 (D): N 119.913 119.913 120.335 -0.422 RESID 15 (D): HA 4.231 4.231 4.671 -0.440 RESID 15 (D): C 176.279 176.279 177.365 -1.086 RESID 15 (D): CA 55.023 55.023 55.297 -0.274 RESID 15 (D): CB 39.947 39.947 41.305 -1.358 RESID 15 (D): H 8.223 8.223 8.492 -0.269 RESID 16 (G): N 109.534 109.534 112.445 -2.911 RESID 16 (G): C 173.120 173.120 174.731 -1.611 RESID 16 (G): CA 46.096 46.096 44.384 1.712 RESID 16 (G): H 8.617 8.617 8.836 -0.219 RESID 17 (K): N 121.534 121.534 123.460 -1.926 RESID 17 (K): HA 3.645 3.645 4.139 -0.494 RESID 17 (K): C 175.029 175.029 176.935 -1.906 RESID 17 (K): CA 57.511 57.511 58.159 -0.648 RESID 17 (K): CB 33.144 33.144 32.695 0.449 RESID 17 (K): H 7.318 7.318 7.780 -0.462 RESID 18 (Y): N 119.391 119.391 120.540 -1.149 RESID 18 (Y): HA 4.452 4.452 4.554 -0.102 RESID 18 (Y): C 174.241 174.241 174.949 -0.708 RESID 18 (Y): CA 55.548 55.548 58.415 -2.867 RESID 18 (Y): CB 38.496 38.496 40.254 -1.758 RESID 18 (Y): H 7.661 7.661 8.094 -0.433 RESID 19 (K): N 120.140 120.140 122.102 -1.962 RESID 19 (K): HA 4.941 4.941 4.518 0.423 RESID 19 (K): C 176.321 176.321 174.467 1.854 RESID 19 (K): CA 54.564 54.564 54.255 0.309 RESID 19 (K): CB 36.018 36.018 35.844 0.174 RESID 19 (K): H 8.395 8.395 8.194 0.202 RESID 20 (C): N 131.127 131.127 124.609 6.518 RESID 20 (C): HA 4.931 4.931 5.022 -0.091 RESID 20 (C): C 176.321 176.321 174.076 2.245 RESID 20 (C): CA 57.292 57.292 55.592 1.700 RESID 20 (C): CB 30.866 30.866 26.865 4.001 RESID 20 (C): H 9.391 9.391 8.656 0.735 RESID 21 (P): HA 4.400 4.400 4.361 0.039 RESID 21 (P): C 176.764 176.764 176.914 -0.150 RESID 21 (P): CA 64.435 64.435 64.692 -0.257 RESID 21 (P): CB 32.325 32.325 31.667 0.658 RESID 22 (K): N 120.217 120.217 118.911 1.306 RESID 22 (K): HA 4.198 4.198 4.318 -0.120 RESID 22 (K): C 176.798 176.798 177.841 -1.043 RESID 22 (K): CA 57.627 57.627 57.564 0.063 RESID 22 (K): CB 33.262 33.262 32.363 0.899 RESID 22 (K): H 8.550 8.550 8.539 0.011 RESID 23 (C): N 115.450 115.450 113.612 1.838 RESID 23 (C): HA 4.987 4.987 5.006 -0.019 RESID 23 (C): C 176.434 176.434 176.312 0.122 RESID 23 (C): CA 58.155 58.155 58.544 -0.390 RESID 23 (C): CB 32.482 32.482 30.592 1.890 RESID 23 (C): H 7.886 7.886 8.259 -0.373 RESID 24 (G): N 112.961 112.961 110.063 2.898 RESID 24 (G): C 173.369 173.369 173.861 -0.492 RESID 24 (G): CA 46.152 46.152 44.935 1.217 RESID 24 (G): H 7.958 7.958 8.387 -0.429 RESID 25 (V): N 123.968 123.968 120.901 3.067 RESID 25 (V): HA 3.979 3.979 3.948 0.031 RESID 25 (V): C 173.934 173.934 174.238 -0.304 RESID 25 (V): CA 63.136 63.136 61.572 1.564 RESID 25 (V): CB 31.959 31.959 33.204 -1.245 RESID 25 (V): H 8.348 8.348 7.178 1.170 RESID 26 (R): N 125.641 125.641 125.464 0.177 RESID 26 (R): HA 5.260 5.260 4.670 0.590 RESID 26 (R): C 177.008 177.008 175.283 1.725 RESID 26 (R): CA 53.328 53.328 53.773 -0.445 RESID 26 (R): CB 29.323 29.323 31.356 -2.033 RESID 26 (R): H 8.379 8.379 8.373 0.006 RESID 27 (Y): N 117.706 117.706 118.956 -1.250 RESID 27 (Y): HA 6.693 6.693 5.068 1.625 RESID 27 (Y): C 175.404 175.404 176.427 -1.023 RESID 27 (Y): CA 55.476 55.476 54.243 1.233 RESID 27 (Y): CB 41.903 41.903 39.646 2.257 RESID 27 (Y): H 8.631 8.631 8.174 0.457 RESID 28 (C): N 118.515 118.515 116.625 1.890 RESID 28 (C): HA 4.905 4.905 4.942 -0.037 RESID 28 (C): C 176.186 176.186 175.268 0.918 RESID 28 (C): CA 58.614 58.614 58.785 -0.171 RESID 28 (C): CB 34.827 34.827 27.933 6.894 RESID 28 (C): H 8.817 8.817 8.412 0.405 RESID 29 (S): N 114.067 114.067 112.482 1.585 RESID 29 (S): HA 4.877 4.877 4.349 0.528 RESID 29 (S): C 178.077 178.077 173.717 4.360 RESID 29 (S): CA 57.260 57.260 57.114 0.145 RESID 29 (S): CB 65.051 65.051 64.490 0.561 RESID 29 (S): H 7.400 7.400 7.600 -0.200 RESID 30 (L): HA 4.039 4.039 3.950 0.089 RESID 30 (L): C 178.077 178.077 177.939 0.138 RESID 30 (L): CA 57.451 57.451 57.599 -0.148 RESID 30 (L): CB 41.229 41.229 41.542 -0.313 RESID 30 (L): H 6.951 6.951 8.361 -1.410 RESID 31 (K): N 118.534 118.534 117.876 0.658 RESID 31 (K): HA 3.790 3.790 4.030 -0.240 RESID 31 (K): C 179.162 179.162 177.512 1.650 RESID 31 (K): CA 59.867 59.867 58.699 1.169 RESID 31 (K): CB 31.907 31.907 31.574 0.333 RESID 31 (K): H 8.030 8.030 8.390 -0.360 RESID 32 (C): N 118.700 118.700 116.165 2.535 RESID 32 (C): HA 3.985 3.985 4.646 -0.661 RESID 32 (C): C 176.766 176.766 176.903 -0.137 RESID 32 (C): CA 65.679 65.679 59.587 6.093 RESID 32 (C): CB 29.549 29.549 27.683 1.867 RESID 32 (C): H 7.424 7.424 7.589 -0.165 RESID 33 (Y): N 118.151 118.151 123.505 -5.354 RESID 33 (Y): HA 3.110 3.110 3.415 -0.305 RESID 33 (Y): C 178.549 178.549 176.145 2.404 RESID 33 (Y): CA 61.187 61.187 58.593 2.594 RESID 33 (Y): CB 38.846 38.846 37.787 1.059 RESID 33 (Y): H 7.918 7.918 7.779 0.139 RESID 34 (K): N 114.631 114.631 117.910 -3.279 RESID 34 (K): HA 3.922 3.922 4.289 -0.367 RESID 34 (K): C 174.991 174.991 175.433 -0.442 RESID 34 (K): CA 55.951 55.951 56.225 -0.274 RESID 34 (K): CB 32.145 32.145 31.150 0.995 RESID 34 (K): H 7.939 7.939 7.893 0.046 RESID 35 (D): N 121.194 121.194 119.801 1.393 RESID 35 (D): HA 4.294 4.294 4.756 -0.462 RESID 35 (D): C 175.480 175.480 174.861 0.619 RESID 35 (D): CA 54.339 54.339 53.056 1.284 RESID 35 (D): CB 40.361 40.361 43.419 -3.058 RESID 35 (D): H 7.115 7.115 7.860 -0.745 RESID 36 (A): N 130.311 130.311 125.908 4.403 RESID 36 (A): HA 3.887 3.887 4.890 -1.003 RESID 36 (A): C 177.717 177.717 176.786 0.931 RESID 36 (A): CA 53.526 53.526 51.337 2.189 RESID 36 (A): CB 18.711 18.711 19.734 -1.023 RESID 36 (A): H 8.073 8.073 8.513 -0.440 RESID 37 (A): N 117.133 117.133 122.499 -5.366 RESID 37 (A): HA 4.086 4.086 4.295 -0.209 RESID 37 (A): C 178.989 178.989 178.647 0.342 RESID 37 (A): CA 53.211 53.211 53.745 -0.534 RESID 37 (A): CB 19.147 19.147 19.912 -0.765 RESID 37 (A): H 7.839 7.839 8.211 -0.372 RESID 38 (K): N 114.127 114.127 115.281 -1.154 RESID 38 (K): HA 4.295 4.295 4.504 -0.209 RESID 38 (K): C 175.690 175.690 176.941 -1.251 RESID 38 (K): CA 56.203 56.203 56.601 -0.398 RESID 38 (K): CB 36.148 36.148 34.241 1.907 RESID 38 (K): H 7.292 7.292 8.829 -1.537 RESID 39 (H): N 122.110 122.110 121.716 0.394 RESID 39 (H): HA 4.763 4.763 4.562 0.201 RESID 39 (H): C 171.783 171.783 173.663 -1.880 RESID 39 (H): CA 52.635 52.635 55.178 -2.543 RESID 39 (H): CB 27.629 27.629 29.811 -2.182 RESID 39 (H): H 8.393 8.393 7.744 0.649 RESID 40 (V): N 123.393 123.393 127.197 -3.804 RESID 40 (V): HA 3.747 3.747 4.070 -0.323 RESID 40 (V): C 175.292 175.292 175.508 -0.216 RESID 40 (V): CA 61.164 61.164 62.486 -1.322 RESID 40 (V): CB 34.132 34.132 32.404 1.728 RESID 40 (V): H 7.811 7.811 8.677 -0.866 RESID 41 (H): N 125.669 125.669 126.811 -1.142 RESID 41 (H): HA 4.878 4.878 4.551 0.327 RESID 41 (H): C 174.640 174.640 175.419 -0.779 RESID 41 (H): CA 52.900 52.900 56.129 -3.229 RESID 41 (H): CB 30.067 30.067 31.462 -1.395 RESID 41 (H): H 8.512 8.512 8.742 -0.230 RESID 42 (K): N 123.564 123.564 118.409 5.155 RESID 42 (K): C 176.739 176.739 175.125 1.614 RESID 42 (K): CA 56.320 56.320 56.382 -0.062 RESID 42 (K): CB 33.229 33.229 33.346 -0.117 RESID 42 (K): H 8.668 8.668 8.282 0.386 RESID 43 (E): N 122.633 122.633 120.186 2.447 RESID 43 (E): HA 4.110 4.110 4.521 -0.411 RESID 43 (E): C 176.569 176.569 175.747 0.822 RESID 43 (E): CA 57.097 57.097 55.817 1.280 RESID 43 (E): CB 29.948 29.948 31.013 -1.065 RESID 43 (E): H 8.590 8.590 7.997 0.593 RESID 44 (S): N 115.147 115.147 118.370 -3.223 RESID 44 (S): HA 4.268 4.268 4.182 0.086 RESID 44 (S): C 174.336 174.336 174.562 -0.226 RESID 44 (S): CA 58.348 58.348 59.091 -0.743 RESID 44 (S): CB 63.724 63.724 63.063 0.661 RESID 44 (S): H 8.105 8.105 8.910 -0.805 RESID 45 (E): N 122.849 122.849 117.625 5.224 RESID 45 (E): HA 4.163 4.163 4.439 -0.276 RESID 45 (E): C 175.304 175.304 175.742 -0.438 RESID 45 (E): CA 56.412 56.412 56.369 0.043 RESID 45 (E): CB 30.130 30.130 28.273 1.857 RESID 45 (E): H 8.183 8.183 8.557 -0.374 N HA C CA CB H RESID 1 (M): ----- -0.438 ----- 2.014 0.935 ----- RESID 2 (V): ----- ----- -1.131 -9.386 1.677 ----- RESID 3 (S): 4.856 -0.170 2.834 4.427 ----- -0.061 RESID 4 (S): 1.924 0.074 -0.320 -0.491 0.724 0.565 RESID 5 (A): -2.029 -0.574 1.723 0.756 -2.613 -0.181 RESID 6 (V): -1.376 -0.467 1.002 1.054 -1.582 -0.729 RESID 7 (K): -0.571 -0.473 0.239 1.132 0.016 -0.148 RESID 8 (C): -1.026 -0.754 0.567 -0.012 4.269 -0.129 RESID 9 (G): 2.422 ----- -2.360 -0.165 ----- 0.253 RESID 10 (I): 3.946 -0.263 0.393 0.049 -1.221 1.573 RESID 11 (C): 4.732 -0.089 1.576 1.288 2.072 0.883 RESID 12 (R): -4.497 0.122 -0.907 1.262 0.113 -1.285 RESID 13 (G): 3.335 ----- -0.709 -1.444 ----- 0.728 RESID 14 (V): -1.285 -0.718 0.946 2.021 -0.502 -0.321 RESID 15 (D): -0.422 -0.440 -1.086 -0.274 -1.358 -0.269 RESID 16 (G): -2.911 ----- -1.611 1.712 ----- -0.219 RESID 17 (K): -1.926 -0.494 -1.906 -0.648 0.449 -0.462 RESID 18 (Y): -1.149 -0.102 -0.708 -2.867 -1.758 -0.433 RESID 19 (K): -1.962 0.423 1.854 0.309 0.174 0.202 RESID 20 (C): 6.518 -0.091 2.245 1.700 4.001 0.735 RESID 21 (P): ----- 0.039 -0.150 -0.257 0.658 ----- RESID 22 (K): 1.306 -0.120 -1.043 0.063 0.899 0.011 RESID 23 (C): 1.838 -0.019 0.122 -0.390 1.890 -0.373 RESID 24 (G): 2.898 ----- -0.492 1.217 ----- -0.429 RESID 25 (V): 3.067 0.031 -0.304 1.564 -1.245 1.170 RESID 26 (R): 0.177 0.590 1.725 -0.445 -2.033 0.006 RESID 27 (Y): -1.250 1.625 -1.023 1.233 2.257 0.457 RESID 28 (C): 1.890 -0.037 0.918 -0.171 6.894 0.405 RESID 29 (S): 1.585 0.528 4.360 0.145 0.561 -0.200 RESID 30 (L): ----- 0.089 0.138 -0.148 -0.313 -1.410 RESID 31 (K): 0.658 -0.240 1.650 1.169 0.333 -0.360 RESID 32 (C): 2.535 -0.661 -0.137 6.093 1.867 -0.165 RESID 33 (Y): -5.354 -0.305 2.404 2.594 1.059 0.139 RESID 34 (K): -3.279 -0.367 -0.442 -0.274 0.995 0.046 RESID 35 (D): 1.393 -0.462 0.619 1.284 -3.058 -0.745 RESID 36 (A): 4.403 -1.003 0.931 2.189 -1.023 -0.440 RESID 37 (A): -5.366 -0.209 0.342 -0.534 -0.765 -0.372 RESID 38 (K): -1.154 -0.209 -1.251 -0.398 1.907 -1.537 RESID 39 (H): 0.394 0.201 -1.880 -2.543 -2.182 0.649 RESID 40 (V): -3.804 -0.323 -0.216 -1.322 1.728 -0.866 RESID 41 (H): -1.142 0.327 -0.779 -3.229 -1.395 -0.230 RESID 42 (K): 5.155 ----- 1.614 -0.062 -0.117 0.386 RESID 43 (E): 2.447 -0.411 0.822 1.280 -1.065 0.593 RESID 44 (S): -3.223 0.086 -0.226 -0.743 0.661 -0.805 RESID 45 (E): 5.224 -0.276 -0.438 0.043 1.857 -0.374 DATA CS_STAT_INFO N RMS: 3.068 ppm Count: 41 Average Difference: -0.463 +/- 3.071 ppm DATA CS_STAT_INFO HA RMS: 0.506 ppm Count: 48 Average Difference: 0.166 +/- 0.483 ppm DATA CS_STAT_INFO C RMS: 1.392 ppm Count: 44 Average Difference: -0.225 +/- 1.390 ppm DATA CS_STAT_INFO CA RMS: 2.180 ppm Count: 46 Average Difference: -0.218 +/- 2.193 ppm DATA CS_STAT_INFO CB RMS: 1.960 ppm Count: 41 Average Difference: -0.383 +/- 1.947 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 42 Average Difference: 0.089 +/- 0.650 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID -1 (P): HA 4.293 4.293 4.253 0.040 RESID -1 (P): CA 63.002 63.002 63.163 -0.161 RESID -1 (P): CB 32.218 32.218 32.072 0.146 RESID 1 (M): HA 3.967 3.967 4.487 -0.520 RESID 1 (M): CA 57.335 57.335 54.795 2.540 RESID 1 (M): CB 34.180 34.180 33.142 1.038 RESID 2 (V): C 175.654 175.654 174.741 0.913 RESID 2 (V): CA 55.183 55.183 62.984 -7.801 RESID 2 (V): CB 33.173 33.173 30.146 3.027 RESID 3 (S): N 121.996 121.996 117.672 4.324 RESID 3 (S): HA 4.323 4.323 4.815 -0.492 RESID 3 (S): C 176.021 176.021 174.436 1.585 RESID 3 (S): CA 62.208 62.208 57.795 4.413 RESID 3 (S): H 8.103 8.103 8.201 -0.098 RESID 4 (S): N 119.715 119.715 119.015 0.700 RESID 4 (S): HA 4.317 4.317 4.614 -0.297 RESID 4 (S): C 174.010 174.010 173.580 0.430 RESID 4 (S): CA 58.177 58.177 58.489 -0.312 RESID 4 (S): CB 63.763 63.763 63.904 -0.140 RESID 4 (S): H 8.298 8.298 8.747 -0.449 RESID 5 (A): N 126.016 126.016 124.149 1.867 RESID 5 (A): HA 4.169 4.169 4.669 -0.500 RESID 5 (A): C 177.297 177.297 176.230 1.067 RESID 5 (A): CA 52.384 52.384 51.474 0.909 RESID 5 (A): CB 19.106 19.106 20.703 -1.597 RESID 5 (A): H 8.119 8.119 7.471 0.648 RESID 6 (V): N 119.174 119.174 121.223 -2.049 RESID 6 (V): HA 3.948 3.948 4.352 -0.404 RESID 6 (V): C 175.743 175.743 175.066 0.677 RESID 6 (V): CA 61.668 61.668 60.942 0.726 RESID 6 (V): CB 32.841 32.841 33.824 -0.983 RESID 6 (V): H 7.861 7.861 8.511 -0.650 RESID 7 (K): N 123.999 123.999 124.985 -0.986 RESID 7 (K): HA 4.167 4.167 4.702 -0.535 RESID 7 (K): C 175.665 175.665 175.979 -0.314 RESID 7 (K): CA 55.290 55.290 54.116 1.174 RESID 7 (K): CB 33.541 33.541 33.948 -0.407 RESID 7 (K): H 8.054 8.054 8.208 -0.154 RESID 8 (C): N 121.428 121.428 122.302 -0.874 RESID 8 (C): HA 3.643 3.643 4.419 -0.776 RESID 8 (C): C 177.383 177.383 176.112 1.271 RESID 8 (C): CA 59.766 59.766 59.619 0.147 RESID 8 (C): CB 30.909 30.909 26.580 4.329 RESID 8 (C): H 8.539 8.539 8.837 -0.298 RESID 9 (G): N 118.862 118.862 115.948 2.914 RESID 9 (G): C 172.770 172.770 175.228 -2.458 RESID 9 (G): CA 46.144 46.144 46.057 0.087 RESID 9 (G): H 9.365 9.365 8.904 0.461 RESID 10 (I): N 122.885 122.885 118.605 4.280 RESID 10 (I): HA 3.982 3.982 4.169 -0.187 RESID 10 (I): C 175.980 175.980 175.146 0.834 RESID 10 (I): CA 63.056 63.056 62.820 0.236 RESID 10 (I): CB 37.944 37.944 38.905 -0.961 RESID 10 (I): H 8.972 8.972 7.313 1.659 RESID 11 (C): N 118.245 118.245 113.052 5.193 RESID 11 (C): HA 4.649 4.649 4.853 -0.204 RESID 11 (C): C 176.780 176.780 175.091 1.689 RESID 11 (C): CA 59.094 59.094 57.715 1.379 RESID 11 (C): CB 31.972 31.972 30.018 1.954 RESID 11 (C): H 8.466 8.466 7.620 0.846 RESID 12 (R): N 116.067 116.067 120.337 -4.270 RESID 12 (R): HA 4.216 4.216 4.152 0.064 RESID 12 (R): C 175.637 175.637 176.359 -0.722 RESID 12 (R): CA 57.960 57.960 56.664 1.296 RESID 12 (R): CB 27.104 27.104 26.694 0.410 RESID 12 (R): H 7.255 7.255 8.458 -1.203 RESID 13 (G): N 109.951 109.951 107.326 2.625 RESID 13 (G): C 173.169 173.169 173.718 -0.549 RESID 13 (G): CA 44.304 44.304 45.819 -1.515 RESID 13 (G): H 8.795 8.795 8.063 0.732 RESID 14 (V): N 113.644 113.644 116.424 -2.780 RESID 14 (V): HA 4.044 4.044 4.665 -0.621 RESID 14 (V): C 174.970 174.970 174.432 0.538 RESID 14 (V): CA 61.231 61.231 59.377 1.854 RESID 14 (V): CB 33.838 33.838 33.142 0.696 RESID 14 (V): H 7.266 7.266 7.847 -0.581 RESID 15 (D): N 119.913 119.913 120.442 -0.529 RESID 15 (D): HA 4.231 4.231 4.759 -0.528 RESID 15 (D): C 176.279 176.279 177.237 -0.958 RESID 15 (D): CA 55.023 55.023 56.155 -1.132 RESID 15 (D): CB 39.947 39.947 41.084 -1.137 RESID 15 (D): H 8.223 8.223 8.465 -0.242 RESID 16 (G): N 109.534 109.534 109.515 0.019 RESID 16 (G): C 173.120 173.120 174.771 -1.651 RESID 16 (G): CA 46.096 46.096 44.519 1.577 RESID 16 (G): H 8.617 8.617 8.725 -0.108 RESID 17 (K): N 121.534 121.534 123.046 -1.512 RESID 17 (K): HA 3.645 3.645 4.102 -0.457 RESID 17 (K): C 175.029 175.029 176.856 -1.827 RESID 17 (K): CA 57.511 57.511 58.387 -0.876 RESID 17 (K): CB 33.144 33.144 32.545 0.599 RESID 17 (K): H 7.318 7.318 7.897 -0.579 RESID 18 (Y): N 119.391 119.391 120.137 -0.746 RESID 18 (Y): HA 4.452 4.452 4.628 -0.176 RESID 18 (Y): C 174.241 174.241 174.964 -0.723 RESID 18 (Y): CA 55.548 55.548 56.955 -1.407 RESID 18 (Y): CB 38.496 38.496 40.325 -1.829 RESID 18 (Y): H 7.661 7.661 8.021 -0.360 RESID 19 (K): N 120.140 120.140 121.648 -1.508 RESID 19 (K): HA 4.941 4.941 4.478 0.463 RESID 19 (K): C 176.321 176.321 174.387 1.934 RESID 19 (K): CA 54.564 54.564 54.270 0.294 RESID 19 (K): CB 36.018 36.018 35.722 0.296 RESID 19 (K): H 8.395 8.395 8.189 0.206 RESID 20 (C): N 131.127 131.127 124.896 6.231 RESID 20 (C): HA 4.931 4.931 5.001 -0.070 RESID 20 (C): C 176.321 176.321 174.059 2.262 RESID 20 (C): CA 57.292 57.292 55.671 1.621 RESID 20 (C): CB 30.866 30.866 26.750 4.116 RESID 20 (C): H 9.391 9.391 8.635 0.756 RESID 21 (P): HA 4.400 4.400 4.359 0.041 RESID 21 (P): C 176.764 176.764 176.848 -0.084 RESID 21 (P): CA 64.435 64.435 64.576 -0.141 RESID 21 (P): CB 32.325 32.325 31.628 0.697 RESID 22 (K): N 120.217 120.217 119.008 1.209 RESID 22 (K): HA 4.198 4.198 4.291 -0.093 RESID 22 (K): C 176.798 176.798 177.832 -1.034 RESID 22 (K): CA 57.627 57.627 57.607 0.020 RESID 22 (K): CB 33.262 33.262 32.358 0.905 RESID 22 (K): H 8.550 8.550 8.523 0.027 RESID 23 (C): N 115.450 115.450 114.570 0.880 RESID 23 (C): HA 4.987 4.987 4.734 0.253 RESID 23 (C): C 176.434 176.434 176.236 0.198 RESID 23 (C): CA 58.155 58.155 58.262 -0.107 RESID 23 (C): CB 32.482 32.482 29.541 2.941 RESID 23 (C): H 7.886 7.886 8.335 -0.449 RESID 24 (G): N 112.961 112.961 110.525 2.436 RESID 24 (G): C 173.369 173.369 174.552 -1.183 RESID 24 (G): CA 46.152 46.152 44.900 1.252 RESID 24 (G): H 7.958 7.958 8.460 -0.502 RESID 25 (V): N 123.968 123.968 121.048 2.920 RESID 25 (V): HA 3.979 3.979 4.020 -0.041 RESID 25 (V): C 173.934 173.934 173.941 -0.007 RESID 25 (V): CA 63.136 63.136 61.786 1.350 RESID 25 (V): CB 31.959 31.959 32.905 -0.946 RESID 25 (V): H 8.348 8.348 7.192 1.156 RESID 26 (R): N 125.641 125.641 124.991 0.650 RESID 26 (R): HA 5.260 5.260 4.644 0.616 RESID 26 (R): C 177.008 177.008 175.516 1.492 RESID 26 (R): CA 53.328 53.328 53.562 -0.234 RESID 26 (R): CB 29.323 29.323 31.267 -1.944 RESID 26 (R): H 8.379 8.379 8.391 -0.012 RESID 27 (Y): N 117.706 117.706 118.634 -0.928 RESID 27 (Y): HA 6.693 6.693 5.049 1.644 RESID 27 (Y): C 175.404 175.404 176.372 -0.968 RESID 27 (Y): CA 55.476 55.476 54.229 1.247 RESID 27 (Y): CB 41.903 41.903 39.495 2.408 RESID 27 (Y): H 8.631 8.631 8.041 0.590 RESID 28 (C): N 118.515 118.515 117.063 1.452 RESID 28 (C): HA 4.905 4.905 4.921 -0.016 RESID 28 (C): C 176.186 176.186 175.157 1.029 RESID 28 (C): CA 58.614 58.614 58.977 -0.363 RESID 28 (C): CB 34.827 34.827 27.868 6.959 RESID 28 (C): H 8.817 8.817 8.413 0.404 RESID 29 (S): N 114.067 114.067 112.269 1.798 RESID 29 (S): HA 4.877 4.877 4.064 0.813 RESID 29 (S): C 178.077 178.077 173.515 4.562 RESID 29 (S): CA 57.260 57.260 57.161 0.099 RESID 29 (S): CB 65.051 65.051 64.262 0.789 RESID 29 (S): H 7.400 7.400 7.434 -0.034 RESID 30 (L): HA 4.039 4.039 4.200 -0.161 RESID 30 (L): C 178.077 178.077 177.504 0.573 RESID 30 (L): CA 57.451 57.451 57.487 -0.036 RESID 30 (L): CB 41.229 41.229 41.627 -0.398 RESID 30 (L): H 6.951 6.951 8.297 -1.346 RESID 31 (K): N 118.534 118.534 118.235 0.299 RESID 31 (K): HA 3.790 3.790 3.952 -0.162 RESID 31 (K): C 179.162 179.162 176.890 2.272 RESID 31 (K): CA 59.867 59.867 59.340 0.527 RESID 31 (K): CB 31.907 31.907 31.581 0.326 RESID 31 (K): H 8.030 8.030 8.358 -0.328 RESID 32 (C): N 118.700 118.700 115.952 2.748 RESID 32 (C): HA 3.985 3.985 4.565 -0.580 RESID 32 (C): C 176.766 176.766 176.941 -0.175 RESID 32 (C): CA 65.679 65.679 60.103 5.575 RESID 32 (C): CB 29.549 29.549 26.921 2.628 RESID 32 (C): H 7.424 7.424 7.657 -0.233 RESID 33 (Y): N 118.151 118.151 123.589 -5.438 RESID 33 (Y): HA 3.110 3.110 3.349 -0.239 RESID 33 (Y): C 178.549 178.549 176.132 2.417 RESID 33 (Y): CA 61.187 61.187 58.530 2.657 RESID 33 (Y): CB 38.846 38.846 37.786 1.060 RESID 33 (Y): H 7.918 7.918 7.771 0.147 RESID 34 (K): N 114.631 114.631 118.258 -3.627 RESID 34 (K): HA 3.922 3.922 4.278 -0.356 RESID 34 (K): C 174.991 174.991 175.429 -0.438 RESID 34 (K): CA 55.951 55.951 55.775 0.176 RESID 34 (K): CB 32.145 32.145 30.938 1.208 RESID 34 (K): H 7.939 7.939 7.879 0.060 RESID 35 (D): N 121.194 121.194 120.571 0.623 RESID 35 (D): HA 4.294 4.294 4.679 -0.385 RESID 35 (D): C 175.480 175.480 175.002 0.478 RESID 35 (D): CA 54.339 54.339 53.244 1.095 RESID 35 (D): CB 40.361 40.361 43.452 -3.091 RESID 35 (D): H 7.115 7.115 7.980 -0.865 RESID 36 (A): N 130.311 130.311 125.385 4.926 RESID 36 (A): HA 3.887 3.887 4.941 -1.054 RESID 36 (A): C 177.717 177.717 176.599 1.118 RESID 36 (A): CA 53.526 53.526 51.795 1.731 RESID 36 (A): CB 18.711 18.711 19.376 -0.665 RESID 36 (A): H 8.073 8.073 8.496 -0.423 RESID 37 (A): N 117.133 117.133 122.766 -5.633 RESID 37 (A): HA 4.086 4.086 4.369 -0.283 RESID 37 (A): C 178.989 178.989 178.633 0.356 RESID 37 (A): CA 53.211 53.211 53.706 -0.495 RESID 37 (A): CB 19.147 19.147 20.210 -1.063 RESID 37 (A): H 7.839 7.839 8.708 -0.869 RESID 38 (K): N 114.127 114.127 115.870 -1.743 RESID 38 (K): HA 4.295 4.295 4.425 -0.130 RESID 38 (K): C 175.690 175.690 176.381 -0.691 RESID 38 (K): CA 56.203 56.203 56.917 -0.714 RESID 38 (K): CB 36.148 36.148 34.545 1.603 RESID 38 (K): H 7.292 7.292 9.137 -1.845 RESID 39 (H): N 122.110 122.110 121.329 0.781 RESID 39 (H): HA 4.763 4.763 4.587 0.176 RESID 39 (H): C 171.783 171.783 173.209 -1.426 RESID 39 (H): CA 52.635 52.635 55.380 -2.745 RESID 39 (H): CB 27.629 27.629 29.852 -2.223 RESID 39 (H): H 8.393 8.393 8.395 -0.002 RESID 40 (V): N 123.393 123.393 127.060 -3.667 RESID 40 (V): HA 3.747 3.747 4.232 -0.485 RESID 40 (V): C 175.292 175.292 175.390 -0.098 RESID 40 (V): CA 61.164 61.164 60.938 0.226 RESID 40 (V): CB 34.132 34.132 33.054 1.077 RESID 40 (V): H 7.811 7.811 8.140 -0.329 RESID 41 (H): N 125.669 125.669 125.528 0.141 RESID 41 (H): HA 4.878 4.878 4.472 0.406 RESID 41 (H): C 174.640 174.640 176.049 -1.409 RESID 41 (H): CA 52.900 52.900 57.200 -4.300 RESID 41 (H): CB 30.067 30.067 30.890 -0.823 RESID 41 (H): H 8.512 8.512 8.618 -0.106 RESID 42 (K): N 123.564 123.564 119.394 4.170 RESID 42 (K): C 176.739 176.739 175.852 0.887 RESID 42 (K): CA 56.320 56.320 56.251 0.069 RESID 42 (K): CB 33.229 33.229 30.254 2.975 RESID 42 (K): H 8.668 8.668 8.319 0.349 RESID 43 (E): N 122.633 122.633 122.391 0.242 RESID 43 (E): HA 4.110 4.110 4.352 -0.242 RESID 43 (E): C 176.569 176.569 176.042 0.527 RESID 43 (E): CA 57.097 57.097 56.557 0.540 RESID 43 (E): CB 29.948 29.948 30.465 -0.517 RESID 43 (E): H 8.590 8.590 8.393 0.197 RESID 44 (S): N 115.147 115.147 114.903 0.244 RESID 44 (S): HA 4.268 4.268 4.584 -0.316 RESID 44 (S): C 174.336 174.336 174.394 -0.058 RESID 44 (S): CA 58.348 58.348 58.700 -0.352 RESID 44 (S): CB 63.724 63.724 63.727 -0.003 RESID 44 (S): H 8.105 8.105 8.206 -0.101 RESID 45 (E): N 122.849 122.849 125.361 -2.512 RESID 45 (E): HA 4.163 4.163 4.634 -0.471 RESID 45 (E): C 175.304 175.304 176.218 -0.914 RESID 45 (E): CA 56.412 56.412 56.495 -0.083 RESID 45 (E): CB 30.130 30.130 29.349 0.781 RESID 45 (E): H 8.183 8.183 8.723 -0.540 N HA C CA CB H RESID 1 (M): ----- -0.520 ----- 2.540 1.038 ----- RESID 2 (V): ----- ----- 0.913 -7.801 3.027 ----- RESID 3 (S): 4.324 -0.492 1.585 4.413 ----- -0.098 RESID 4 (S): 0.700 -0.297 0.430 -0.312 -0.140 -0.449 RESID 5 (A): 1.867 -0.500 1.067 0.909 -1.597 0.648 RESID 6 (V): -2.049 -0.404 0.677 0.726 -0.983 -0.650 RESID 7 (K): -0.986 -0.535 -0.314 1.174 -0.407 -0.154 RESID 8 (C): -0.874 -0.776 1.271 0.147 4.329 -0.298 RESID 9 (G): 2.914 ----- -2.458 0.087 ----- 0.461 RESID 10 (I): 4.280 -0.187 0.834 0.236 -0.961 1.659 RESID 11 (C): 5.193 -0.204 1.689 1.379 1.954 0.846 RESID 12 (R): -4.270 0.064 -0.722 1.296 0.410 -1.203 RESID 13 (G): 2.625 ----- -0.549 -1.515 ----- 0.732 RESID 14 (V): -2.780 -0.621 0.538 1.854 0.696 -0.581 RESID 15 (D): -0.529 -0.528 -0.958 -1.132 -1.137 -0.242 RESID 16 (G): 0.019 ----- -1.651 1.577 ----- -0.108 RESID 17 (K): -1.512 -0.457 -1.827 -0.876 0.599 -0.579 RESID 18 (Y): -0.746 -0.176 -0.723 -1.407 -1.829 -0.360 RESID 19 (K): -1.508 0.463 1.934 0.294 0.296 0.206 RESID 20 (C): 6.231 -0.070 2.262 1.621 4.116 0.756 RESID 21 (P): ----- 0.041 -0.084 -0.141 0.697 ----- RESID 22 (K): 1.209 -0.093 -1.034 0.020 0.905 0.027 RESID 23 (C): 0.880 0.253 0.198 -0.107 2.941 -0.449 RESID 24 (G): 2.436 ----- -1.183 1.252 ----- -0.502 RESID 25 (V): 2.920 -0.041 -0.007 1.350 -0.946 1.156 RESID 26 (R): 0.650 0.616 1.492 -0.234 -1.944 -0.012 RESID 27 (Y): -0.928 1.644 -0.968 1.247 2.408 0.590 RESID 28 (C): 1.452 -0.016 1.029 -0.363 6.959 0.404 RESID 29 (S): 1.798 0.813 4.562 0.099 0.789 -0.034 RESID 30 (L): ----- -0.161 0.573 -0.036 -0.398 -1.346 RESID 31 (K): 0.299 -0.162 2.272 0.527 0.326 -0.328 RESID 32 (C): 2.748 -0.580 -0.175 5.575 2.628 -0.233 RESID 33 (Y): -5.438 -0.239 2.417 2.657 1.060 0.147 RESID 34 (K): -3.627 -0.356 -0.438 0.176 1.208 0.060 RESID 35 (D): 0.623 -0.385 0.478 1.095 -3.091 -0.865 RESID 36 (A): 4.926 -1.054 1.118 1.731 -0.665 -0.423 RESID 37 (A): -5.633 -0.283 0.356 -0.495 -1.063 -0.869 RESID 38 (K): -1.743 -0.130 -0.691 -0.714 1.603 -1.845 RESID 39 (H): 0.781 0.176 -1.426 -2.745 -2.223 -0.002 RESID 40 (V): -3.667 -0.485 -0.098 0.226 1.077 -0.329 RESID 41 (H): 0.141 0.406 -1.409 -4.300 -0.823 -0.106 RESID 42 (K): 4.170 ----- 0.887 0.069 2.975 0.349 RESID 43 (E): 0.242 -0.242 0.527 0.540 -0.517 0.197 RESID 44 (S): 0.244 -0.316 -0.058 -0.352 -0.003 -0.101 RESID 45 (E): -2.512 -0.471 -0.914 -0.083 0.781 -0.540 DATA CS_STAT_INFO N RMS: 2.839 ppm Count: 41 Average Difference: -0.363 +/- 2.851 ppm DATA CS_STAT_INFO HA RMS: 0.522 ppm Count: 48 Average Difference: 0.178 +/- 0.496 ppm DATA CS_STAT_INFO C RMS: 1.357 ppm Count: 44 Average Difference: -0.260 +/- 1.347 ppm DATA CS_STAT_INFO CA RMS: 1.996 ppm Count: 46 Average Difference: -0.262 +/- 2.001 ppm DATA CS_STAT_INFO CB RMS: 2.034 ppm Count: 41 Average Difference: -0.591 +/- 1.970 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 42 Average Difference: 0.106 +/- 0.659 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID -1 (P): HA 4.293 4.293 4.281 0.012 RESID -1 (P): CA 63.002 63.002 63.097 -0.095 RESID -1 (P): CB 32.218 32.218 31.932 0.286 RESID 1 (M): HA 3.967 3.967 4.484 -0.517 RESID 1 (M): CA 57.335 57.335 54.883 2.452 RESID 1 (M): CB 34.180 34.180 33.673 0.506 RESID 2 (V): C 175.654 175.654 176.799 -1.145 RESID 2 (V): CA 55.183 55.183 65.322 -10.139 RESID 2 (V): CB 33.173 33.173 29.809 3.364 RESID 3 (S): N 121.996 121.996 117.302 4.694 RESID 3 (S): HA 4.323 4.323 4.519 -0.197 RESID 3 (S): C 176.021 176.021 174.876 1.145 RESID 3 (S): CA 62.208 62.208 57.719 4.489 RESID 3 (S): H 8.103 8.103 8.188 -0.085 RESID 4 (S): N 119.715 119.715 117.320 2.395 RESID 4 (S): HA 4.317 4.317 4.383 -0.066 RESID 4 (S): C 174.010 174.010 174.810 -0.800 RESID 4 (S): CA 58.177 58.177 58.968 -0.791 RESID 4 (S): CB 63.763 63.763 63.502 0.261 RESID 4 (S): H 8.298 8.298 8.123 0.175 RESID 5 (A): N 126.016 126.016 123.369 2.647 RESID 5 (A): HA 4.169 4.169 4.435 -0.266 RESID 5 (A): C 177.297 177.297 175.744 1.553 RESID 5 (A): CA 52.384 52.384 51.548 0.836 RESID 5 (A): CB 19.106 19.106 19.862 -0.756 RESID 5 (A): H 8.119 8.119 7.824 0.295 RESID 6 (V): N 119.174 119.174 118.779 0.395 RESID 6 (V): HA 3.948 3.948 4.340 -0.392 RESID 6 (V): C 175.743 175.743 174.319 1.424 RESID 6 (V): CA 61.668 61.668 60.598 1.070 RESID 6 (V): CB 32.841 32.841 34.910 -2.069 RESID 6 (V): H 7.861 7.861 8.091 -0.230 RESID 7 (K): N 123.999 123.999 123.108 0.891 RESID 7 (K): HA 4.167 4.167 4.659 -0.492 RESID 7 (K): C 175.665 175.665 175.217 0.448 RESID 7 (K): CA 55.290 55.290 53.945 1.345 RESID 7 (K): CB 33.541 33.541 34.366 -0.825 RESID 7 (K): H 8.054 8.054 8.087 -0.033 RESID 8 (C): N 121.428 121.428 121.684 -0.256 RESID 8 (C): HA 3.643 3.643 4.429 -0.786 RESID 8 (C): C 177.383 177.383 176.584 0.799 RESID 8 (C): CA 59.766 59.766 59.571 0.195 RESID 8 (C): CB 30.909 30.909 26.553 4.356 RESID 8 (C): H 8.539 8.539 8.708 -0.169 RESID 9 (G): N 118.862 118.862 116.503 2.359 RESID 9 (G): C 172.770 172.770 174.828 -2.058 RESID 9 (G): CA 46.144 46.144 45.864 0.280 RESID 9 (G): H 9.365 9.365 8.834 0.531 RESID 10 (I): N 122.885 122.885 118.214 4.671 RESID 10 (I): HA 3.982 3.982 4.215 -0.233 RESID 10 (I): C 175.980 175.980 175.150 0.830 RESID 10 (I): CA 63.056 63.056 62.404 0.652 RESID 10 (I): CB 37.944 37.944 39.060 -1.117 RESID 10 (I): H 8.972 8.972 7.296 1.676 RESID 11 (C): N 118.245 118.245 113.193 5.052 RESID 11 (C): HA 4.649 4.649 4.881 -0.232 RESID 11 (C): C 176.780 176.780 175.276 1.504 RESID 11 (C): CA 59.094 59.094 57.752 1.342 RESID 11 (C): CB 31.972 31.972 30.142 1.829 RESID 11 (C): H 8.466 8.466 7.654 0.812 RESID 12 (R): N 116.067 116.067 120.120 -4.053 RESID 12 (R): HA 4.216 4.216 4.113 0.103 RESID 12 (R): C 175.637 175.637 176.620 -0.983 RESID 12 (R): CA 57.960 57.960 56.785 1.175 RESID 12 (R): CB 27.104 27.104 26.764 0.341 RESID 12 (R): H 7.255 7.255 8.510 -1.255 RESID 13 (G): N 109.951 109.951 107.686 2.265 RESID 13 (G): C 173.169 173.169 174.081 -0.912 RESID 13 (G): CA 44.304 44.304 46.160 -1.856 RESID 13 (G): H 8.795 8.795 8.137 0.658 RESID 14 (V): N 113.644 113.644 116.122 -2.478 RESID 14 (V): HA 4.044 4.044 4.720 -0.676 RESID 14 (V): C 174.970 174.970 174.218 0.752 RESID 14 (V): CA 61.231 61.231 59.024 2.207 RESID 14 (V): CB 33.838 33.838 33.181 0.657 RESID 14 (V): H 7.266 7.266 7.761 -0.494 RESID 15 (D): N 119.913 119.913 120.261 -0.348 RESID 15 (D): HA 4.231 4.231 4.753 -0.522 RESID 15 (D): C 176.279 176.279 176.876 -0.597 RESID 15 (D): CA 55.023 55.023 55.960 -0.937 RESID 15 (D): CB 39.947 39.947 41.000 -1.053 RESID 15 (D): H 8.223 8.223 8.457 -0.234 RESID 16 (G): N 109.534 109.534 108.532 1.002 RESID 16 (G): C 173.120 173.120 174.706 -1.586 RESID 16 (G): CA 46.096 46.096 44.346 1.750 RESID 16 (G): H 8.617 8.617 8.675 -0.058 RESID 17 (K): N 121.534 121.534 124.285 -2.751 RESID 17 (K): HA 3.645 3.645 4.099 -0.454 RESID 17 (K): C 175.029 175.029 177.323 -2.294 RESID 17 (K): CA 57.511 57.511 58.457 -0.946 RESID 17 (K): CB 33.144 33.144 32.727 0.417 RESID 17 (K): H 7.318 7.318 7.765 -0.447 RESID 18 (Y): N 119.391 119.391 120.591 -1.200 RESID 18 (Y): HA 4.452 4.452 4.582 -0.130 RESID 18 (Y): C 174.241 174.241 175.152 -0.911 RESID 18 (Y): CA 55.548 55.548 57.577 -2.029 RESID 18 (Y): CB 38.496 38.496 39.926 -1.430 RESID 18 (Y): H 7.661 7.661 8.088 -0.427 RESID 19 (K): N 120.140 120.140 121.734 -1.594 RESID 19 (K): HA 4.941 4.941 4.430 0.511 RESID 19 (K): C 176.321 176.321 174.451 1.870 RESID 19 (K): CA 54.564 54.564 54.370 0.194 RESID 19 (K): CB 36.018 36.018 35.829 0.189 RESID 19 (K): H 8.395 8.395 8.121 0.274 RESID 20 (C): N 131.127 131.127 124.708 6.419 RESID 20 (C): HA 4.931 4.931 4.975 -0.044 RESID 20 (C): C 176.321 176.321 174.217 2.104 RESID 20 (C): CA 57.292 57.292 55.739 1.553 RESID 20 (C): CB 30.866 30.866 26.889 3.977 RESID 20 (C): H 9.391 9.391 8.511 0.880 RESID 21 (P): HA 4.400 4.400 4.343 0.057 RESID 21 (P): C 176.764 176.764 176.648 0.116 RESID 21 (P): CA 64.435 64.435 64.815 -0.380 RESID 21 (P): CB 32.325 32.325 31.668 0.657 RESID 22 (K): N 120.217 120.217 116.155 4.062 RESID 22 (K): HA 4.198 4.198 4.703 -0.505 RESID 22 (K): C 176.798 176.798 177.996 -1.198 RESID 22 (K): CA 57.627 57.627 57.531 0.096 RESID 22 (K): CB 33.262 33.262 32.811 0.451 RESID 22 (K): H 8.550 8.550 8.021 0.529 RESID 23 (C): N 115.450 115.450 113.042 2.408 RESID 23 (C): HA 4.987 4.987 4.909 0.078 RESID 23 (C): C 176.434 176.434 176.298 0.136 RESID 23 (C): CA 58.155 58.155 58.429 -0.274 RESID 23 (C): CB 32.482 32.482 29.552 2.930 RESID 23 (C): H 7.886 7.886 7.896 -0.010 RESID 24 (G): N 112.961 112.961 110.992 1.969 RESID 24 (G): C 173.369 173.369 173.703 -0.334 RESID 24 (G): CA 46.152 46.152 45.206 0.945 RESID 24 (G): H 7.958 7.958 8.280 -0.322 RESID 25 (V): N 123.968 123.968 118.854 5.114 RESID 25 (V): HA 3.979 3.979 4.084 -0.105 RESID 25 (V): C 173.934 173.934 174.424 -0.490 RESID 25 (V): CA 63.136 63.136 60.660 2.475 RESID 25 (V): CB 31.959 31.959 33.343 -1.384 RESID 25 (V): H 8.348 8.348 7.206 1.142 RESID 26 (R): N 125.641 125.641 123.874 1.767 RESID 26 (R): HA 5.260 5.260 4.645 0.615 RESID 26 (R): C 177.008 177.008 175.301 1.707 RESID 26 (R): CA 53.328 53.328 53.765 -0.437 RESID 26 (R): CB 29.323 29.323 31.718 -2.395 RESID 26 (R): H 8.379 8.379 8.212 0.167 RESID 27 (Y): N 117.706 117.706 118.254 -0.548 RESID 27 (Y): HA 6.693 6.693 5.068 1.625 RESID 27 (Y): C 175.404 175.404 176.265 -0.861 RESID 27 (Y): CA 55.476 55.476 54.481 0.995 RESID 27 (Y): CB 41.903 41.903 39.892 2.010 RESID 27 (Y): H 8.631 8.631 8.326 0.305 RESID 28 (C): N 118.515 118.515 116.512 2.003 RESID 28 (C): HA 4.905 4.905 4.994 -0.089 RESID 28 (C): C 176.186 176.186 175.013 1.173 RESID 28 (C): CA 58.614 58.614 58.143 0.471 RESID 28 (C): CB 34.827 34.827 27.808 7.019 RESID 28 (C): H 8.817 8.817 8.360 0.457 RESID 29 (S): N 114.067 114.067 113.100 0.967 RESID 29 (S): HA 4.877 4.877 3.891 0.986 RESID 29 (S): C 178.077 178.077 173.471 4.606 RESID 29 (S): CA 57.260 57.260 57.379 -0.119 RESID 29 (S): CB 65.051 65.051 63.789 1.262 RESID 29 (S): H 7.400 7.400 7.372 0.028 RESID 30 (L): HA 4.039 4.039 4.035 0.004 RESID 30 (L): C 178.077 178.077 178.399 -0.322 RESID 30 (L): CA 57.451 57.451 57.566 -0.114 RESID 30 (L): CB 41.229 41.229 41.470 -0.241 RESID 30 (L): H 6.951 6.951 8.479 -1.528 RESID 31 (K): N 118.534 118.534 118.075 0.459 RESID 31 (K): HA 3.790 3.790 4.065 -0.275 RESID 31 (K): C 179.162 179.162 177.208 1.954 RESID 31 (K): CA 59.867 59.867 58.655 1.212 RESID 31 (K): CB 31.907 31.907 31.924 -0.017 RESID 31 (K): H 8.030 8.030 7.653 0.377 RESID 32 (C): N 118.700 118.700 115.905 2.795 RESID 32 (C): HA 3.985 3.985 4.735 -0.750 RESID 32 (C): C 176.766 176.766 177.039 -0.273 RESID 32 (C): CA 65.679 65.679 59.338 6.341 RESID 32 (C): CB 29.549 29.549 27.999 1.550 RESID 32 (C): H 7.424 7.424 7.592 -0.168 RESID 33 (Y): N 118.151 118.151 123.773 -5.622 RESID 33 (Y): HA 3.110 3.110 3.363 -0.253 RESID 33 (Y): C 178.549 178.549 176.197 2.352 RESID 33 (Y): CA 61.187 61.187 58.892 2.295 RESID 33 (Y): CB 38.846 38.846 37.740 1.106 RESID 33 (Y): H 7.918 7.918 7.803 0.115 RESID 34 (K): N 114.631 114.631 116.622 -1.991 RESID 34 (K): HA 3.922 3.922 4.323 -0.401 RESID 34 (K): C 174.991 174.991 175.246 -0.255 RESID 34 (K): CA 55.951 55.951 56.044 -0.093 RESID 34 (K): CB 32.145 32.145 31.491 0.654 RESID 34 (K): H 7.939 7.939 7.891 0.048 RESID 35 (D): N 121.194 121.194 120.369 0.825 RESID 35 (D): HA 4.294 4.294 4.705 -0.411 RESID 35 (D): C 175.480 175.480 175.242 0.238 RESID 35 (D): CA 54.339 54.339 53.599 0.740 RESID 35 (D): CB 40.361 40.361 42.517 -2.156 RESID 35 (D): H 7.115 7.115 7.537 -0.422 RESID 36 (A): N 130.311 130.311 128.117 2.194 RESID 36 (A): HA 3.887 3.887 4.827 -0.940 RESID 36 (A): C 177.717 177.717 176.964 0.753 RESID 36 (A): CA 53.526 53.526 51.927 1.599 RESID 36 (A): CB 18.711 18.711 18.765 -0.054 RESID 36 (A): H 8.073 8.073 8.747 -0.674 RESID 37 (A): N 117.133 117.133 122.804 -5.671 RESID 37 (A): HA 4.086 4.086 4.309 -0.223 RESID 37 (A): C 178.989 178.989 178.876 0.113 RESID 37 (A): CA 53.211 53.211 53.786 -0.575 RESID 37 (A): CB 19.147 19.147 20.058 -0.911 RESID 37 (A): H 7.839 7.839 8.485 -0.646 RESID 38 (K): N 114.127 114.127 115.865 -1.738 RESID 38 (K): HA 4.295 4.295 4.461 -0.166 RESID 38 (K): C 175.690 175.690 176.880 -1.190 RESID 38 (K): CA 56.203 56.203 57.061 -0.858 RESID 38 (K): CB 36.148 36.148 34.246 1.901 RESID 38 (K): H 7.292 7.292 9.051 -1.759 RESID 39 (H): N 122.110 122.110 121.140 0.970 RESID 39 (H): HA 4.763 4.763 4.669 0.094 RESID 39 (H): C 171.783 171.783 173.274 -1.491 RESID 39 (H): CA 52.635 52.635 55.062 -2.427 RESID 39 (H): CB 27.629 27.629 30.250 -2.621 RESID 39 (H): H 8.393 8.393 7.868 0.525 RESID 40 (V): N 123.393 123.393 127.104 -3.711 RESID 40 (V): HA 3.747 3.747 4.366 -0.619 RESID 40 (V): C 175.292 175.292 174.648 0.644 RESID 40 (V): CA 61.164 61.164 60.566 0.598 RESID 40 (V): CB 34.132 34.132 34.519 -0.387 RESID 40 (V): H 7.811 7.811 8.154 -0.343 RESID 41 (H): N 125.669 125.669 128.939 -3.270 RESID 41 (H): HA 4.878 4.878 4.471 0.407 RESID 41 (H): C 174.640 174.640 174.436 0.204 RESID 41 (H): CA 52.900 52.900 55.597 -2.697 RESID 41 (H): CB 30.067 30.067 29.137 0.930 RESID 41 (H): H 8.512 8.512 8.712 -0.200 RESID 42 (K): N 123.564 123.564 125.236 -1.672 RESID 42 (K): C 176.739 176.739 176.648 0.091 RESID 42 (K): CA 56.320 56.320 56.248 0.072 RESID 42 (K): CB 33.229 33.229 32.279 0.950 RESID 42 (K): H 8.668 8.668 8.115 0.553 RESID 43 (E): N 122.633 122.633 123.694 -1.061 RESID 43 (E): HA 4.110 4.110 4.020 0.090 RESID 43 (E): C 176.569 176.569 175.876 0.693 RESID 43 (E): CA 57.097 57.097 57.022 0.075 RESID 43 (E): CB 29.948 29.948 27.836 2.112 RESID 43 (E): H 8.590 8.590 8.980 -0.390 RESID 44 (S): N 115.147 115.147 114.898 0.249 RESID 44 (S): HA 4.268 4.268 4.339 -0.071 RESID 44 (S): C 174.336 174.336 174.264 0.072 RESID 44 (S): CA 58.348 58.348 57.614 0.734 RESID 44 (S): CB 63.724 63.724 61.625 2.099 RESID 44 (S): H 8.105 8.105 8.506 -0.401 RESID 45 (E): N 122.849 122.849 123.233 -0.384 RESID 45 (E): HA 4.163 4.163 4.409 -0.246 RESID 45 (E): C 175.304 175.304 175.477 -0.173 RESID 45 (E): CA 56.412 56.412 55.703 0.709 RESID 45 (E): CB 30.130 30.130 29.673 0.457 RESID 45 (E): H 8.183 8.183 8.003 0.180 N HA C CA CB H RESID 1 (M): ----- -0.517 ----- 2.452 0.506 ----- RESID 2 (V): ----- ----- -1.145 -10.139 3.364 ----- RESID 3 (S): 4.694 -0.197 1.145 4.489 ----- -0.085 RESID 4 (S): 2.395 -0.066 -0.800 -0.791 0.261 0.175 RESID 5 (A): 2.647 -0.266 1.553 0.836 -0.756 0.295 RESID 6 (V): 0.395 -0.392 1.424 1.070 -2.069 -0.230 RESID 7 (K): 0.891 -0.492 0.448 1.345 -0.825 -0.033 RESID 8 (C): -0.256 -0.786 0.799 0.195 4.356 -0.169 RESID 9 (G): 2.359 ----- -2.058 0.280 ----- 0.531 RESID 10 (I): 4.671 -0.233 0.830 0.652 -1.117 1.676 RESID 11 (C): 5.052 -0.232 1.504 1.342 1.829 0.812 RESID 12 (R): -4.053 0.103 -0.983 1.175 0.341 -1.255 RESID 13 (G): 2.265 ----- -0.912 -1.856 ----- 0.658 RESID 14 (V): -2.478 -0.676 0.752 2.207 0.657 -0.494 RESID 15 (D): -0.348 -0.522 -0.597 -0.937 -1.053 -0.234 RESID 16 (G): 1.002 ----- -1.586 1.750 ----- -0.058 RESID 17 (K): -2.751 -0.454 -2.294 -0.946 0.417 -0.447 RESID 18 (Y): -1.200 -0.130 -0.911 -2.029 -1.430 -0.427 RESID 19 (K): -1.594 0.511 1.870 0.194 0.189 0.274 RESID 20 (C): 6.419 -0.044 2.104 1.553 3.977 0.880 RESID 21 (P): ----- 0.057 0.116 -0.380 0.657 ----- RESID 22 (K): 4.062 -0.505 -1.198 0.096 0.451 0.529 RESID 23 (C): 2.408 0.078 0.136 -0.274 2.930 -0.010 RESID 24 (G): 1.969 ----- -0.334 0.945 ----- -0.322 RESID 25 (V): 5.114 -0.105 -0.490 2.475 -1.384 1.142 RESID 26 (R): 1.767 0.615 1.707 -0.437 -2.395 0.167 RESID 27 (Y): -0.548 1.625 -0.861 0.995 2.010 0.305 RESID 28 (C): 2.003 -0.089 1.173 0.471 7.019 0.457 RESID 29 (S): 0.967 0.986 4.606 -0.119 1.262 0.028 RESID 30 (L): ----- 0.004 -0.322 -0.114 -0.241 -1.528 RESID 31 (K): 0.459 -0.275 1.954 1.212 -0.017 0.377 RESID 32 (C): 2.795 -0.750 -0.273 6.341 1.550 -0.168 RESID 33 (Y): -5.622 -0.253 2.352 2.295 1.106 0.115 RESID 34 (K): -1.991 -0.401 -0.255 -0.093 0.654 0.048 RESID 35 (D): 0.825 -0.411 0.238 0.740 -2.156 -0.422 RESID 36 (A): 2.194 -0.940 0.753 1.599 -0.054 -0.674 RESID 37 (A): -5.671 -0.223 0.113 -0.575 -0.911 -0.646 RESID 38 (K): -1.738 -0.166 -1.190 -0.858 1.901 -1.759 RESID 39 (H): 0.970 0.094 -1.491 -2.427 -2.621 0.525 RESID 40 (V): -3.711 -0.619 0.644 0.598 -0.387 -0.343 RESID 41 (H): -3.270 0.407 0.204 -2.697 0.930 -0.200 RESID 42 (K): -1.672 ----- 0.091 0.072 0.950 0.553 RESID 43 (E): -1.061 0.090 0.693 0.075 2.112 -0.390 RESID 44 (S): 0.249 -0.071 0.072 0.734 2.099 -0.401 RESID 45 (E): -0.384 -0.246 -0.173 0.709 0.457 0.180 DATA CS_STAT_INFO N RMS: 2.900 ppm Count: 41 Average Difference: -0.493 +/- 2.893 ppm DATA CS_STAT_INFO HA RMS: 0.529 ppm Count: 48 Average Difference: 0.158 +/- 0.510 ppm DATA CS_STAT_INFO C RMS: 1.331 ppm Count: 44 Average Difference: -0.214 +/- 1.328 ppm DATA CS_STAT_INFO CA RMS: 2.241 ppm Count: 46 Average Difference: -0.307 +/- 2.245 ppm DATA CS_STAT_INFO CB RMS: 1.996 ppm Count: 41 Average Difference: -0.606 +/- 1.926 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 42 Average Difference: 0.014 +/- 0.649 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID -1 (P): HA 4.293 4.293 4.684 -0.391 RESID -1 (P): CA 63.002 63.002 62.026 0.976 RESID -1 (P): CB 32.218 32.218 32.325 -0.107 RESID 1 (M): HA 3.967 3.967 4.137 -0.170 RESID 1 (M): CA 57.335 57.335 55.112 2.223 RESID 1 (M): CB 34.180 34.180 30.577 3.603 RESID 2 (V): C 175.654 175.654 176.035 -0.381 RESID 2 (V): CA 55.183 55.183 62.471 -7.288 RESID 2 (V): CB 33.173 33.173 31.811 1.362 RESID 3 (S): N 121.996 121.996 116.727 5.269 RESID 3 (S): HA 4.323 4.323 4.371 -0.048 RESID 3 (S): C 176.021 176.021 174.428 1.593 RESID 3 (S): CA 62.208 62.208 59.584 2.624 RESID 3 (S): H 8.103 8.103 7.970 0.133 RESID 4 (S): N 119.715 119.715 121.770 -2.055 RESID 4 (S): HA 4.317 4.317 4.448 -0.131 RESID 4 (S): C 174.010 174.010 173.786 0.224 RESID 4 (S): CA 58.177 58.177 58.580 -0.403 RESID 4 (S): CB 63.763 63.763 62.254 1.509 RESID 4 (S): H 8.298 8.298 8.596 -0.298 RESID 5 (A): N 126.016 126.016 126.794 -0.778 RESID 5 (A): HA 4.169 4.169 4.618 -0.449 RESID 5 (A): C 177.297 177.297 175.610 1.687 RESID 5 (A): CA 52.384 52.384 51.717 0.667 RESID 5 (A): CB 19.106 19.106 20.538 -1.432 RESID 5 (A): H 8.119 8.119 7.806 0.313 RESID 6 (V): N 119.174 119.174 121.486 -2.312 RESID 6 (V): HA 3.948 3.948 4.311 -0.363 RESID 6 (V): C 175.743 175.743 175.214 0.529 RESID 6 (V): CA 61.668 61.668 60.918 0.750 RESID 6 (V): CB 32.841 32.841 33.631 -0.790 RESID 6 (V): H 7.861 7.861 8.450 -0.589 RESID 7 (K): N 123.999 123.999 124.344 -0.345 RESID 7 (K): HA 4.167 4.167 4.554 -0.387 RESID 7 (K): C 175.665 175.665 176.070 -0.405 RESID 7 (K): CA 55.290 55.290 54.492 0.798 RESID 7 (K): CB 33.541 33.541 33.366 0.175 RESID 7 (K): H 8.054 8.054 8.196 -0.142 RESID 8 (C): N 121.428 121.428 122.894 -1.466 RESID 8 (C): HA 3.643 3.643 4.430 -0.787 RESID 8 (C): C 177.383 177.383 176.313 1.070 RESID 8 (C): CA 59.766 59.766 59.433 0.333 RESID 8 (C): CB 30.909 30.909 26.371 4.538 RESID 8 (C): H 8.539 8.539 8.909 -0.370 RESID 9 (G): N 118.862 118.862 117.445 1.417 RESID 9 (G): C 172.770 172.770 173.708 -0.938 RESID 9 (G): CA 46.144 46.144 45.710 0.434 RESID 9 (G): H 9.365 9.365 8.974 0.391 RESID 10 (I): N 122.885 122.885 116.394 6.491 RESID 10 (I): HA 3.982 3.982 4.265 -0.283 RESID 10 (I): C 175.980 175.980 175.813 0.167 RESID 10 (I): CA 63.056 63.056 61.859 1.197 RESID 10 (I): CB 37.944 37.944 40.099 -2.155 RESID 10 (I): H 8.972 8.972 7.297 1.675 RESID 11 (C): N 118.245 118.245 115.349 2.896 RESID 11 (C): HA 4.649 4.649 4.791 -0.142 RESID 11 (C): C 176.780 176.780 175.186 1.594 RESID 11 (C): CA 59.094 59.094 57.745 1.349 RESID 11 (C): CB 31.972 31.972 29.509 2.463 RESID 11 (C): H 8.466 8.466 7.660 0.806 RESID 12 (R): N 116.067 116.067 120.228 -4.161 RESID 12 (R): HA 4.216 4.216 4.089 0.127 RESID 12 (R): C 175.637 175.637 176.801 -1.164 RESID 12 (R): CA 57.960 57.960 56.862 1.098 RESID 12 (R): CB 27.104 27.104 27.083 0.021 RESID 12 (R): H 7.255 7.255 8.555 -1.300 RESID 13 (G): N 109.951 109.951 106.935 3.016 RESID 13 (G): C 173.169 173.169 173.855 -0.686 RESID 13 (G): CA 44.304 44.304 46.048 -1.744 RESID 13 (G): H 8.795 8.795 8.011 0.784 RESID 14 (V): N 113.644 113.644 115.027 -1.383 RESID 14 (V): HA 4.044 4.044 4.744 -0.700 RESID 14 (V): C 174.970 174.970 174.295 0.675 RESID 14 (V): CA 61.231 61.231 58.870 2.361 RESID 14 (V): CB 33.838 33.838 34.093 -0.255 RESID 14 (V): H 7.266 7.266 7.722 -0.456 RESID 15 (D): N 119.913 119.913 119.069 0.844 RESID 15 (D): HA 4.231 4.231 4.674 -0.443 RESID 15 (D): C 176.279 176.279 176.663 -0.384 RESID 15 (D): CA 55.023 55.023 54.603 0.420 RESID 15 (D): CB 39.947 39.947 40.887 -0.940 RESID 15 (D): H 8.223 8.223 8.361 -0.138 RESID 16 (G): N 109.534 109.534 107.226 2.308 RESID 16 (G): C 173.120 173.120 174.352 -1.232 RESID 16 (G): CA 46.096 46.096 44.086 2.010 RESID 16 (G): H 8.617 8.617 8.689 -0.072 RESID 17 (K): N 121.534 121.534 121.771 -0.237 RESID 17 (K): HA 3.645 3.645 4.077 -0.432 RESID 17 (K): C 175.029 175.029 177.243 -2.214 RESID 17 (K): CA 57.511 57.511 58.005 -0.494 RESID 17 (K): CB 33.144 33.144 32.759 0.385 RESID 17 (K): H 7.318 7.318 7.615 -0.297 RESID 18 (Y): N 119.391 119.391 120.231 -0.840 RESID 18 (Y): HA 4.452 4.452 4.611 -0.159 RESID 18 (Y): C 174.241 174.241 175.082 -0.841 RESID 18 (Y): CA 55.548 55.548 56.727 -1.179 RESID 18 (Y): CB 38.496 38.496 40.044 -1.548 RESID 18 (Y): H 7.661 7.661 8.122 -0.461 RESID 19 (K): N 120.140 120.140 122.085 -1.945 RESID 19 (K): HA 4.941 4.941 4.584 0.357 RESID 19 (K): C 176.321 176.321 174.376 1.945 RESID 19 (K): CA 54.564 54.564 54.074 0.490 RESID 19 (K): CB 36.018 36.018 35.720 0.298 RESID 19 (K): H 8.395 8.395 8.191 0.204 RESID 20 (C): N 131.127 131.127 124.737 6.390 RESID 20 (C): HA 4.931 4.931 5.036 -0.105 RESID 20 (C): C 176.321 176.321 173.985 2.336 RESID 20 (C): CA 57.292 57.292 55.517 1.775 RESID 20 (C): CB 30.866 30.866 27.032 3.834 RESID 20 (C): H 9.391 9.391 8.479 0.912 RESID 21 (P): HA 4.400 4.400 4.375 0.025 RESID 21 (P): C 176.764 176.764 176.872 -0.108 RESID 21 (P): CA 64.435 64.435 64.593 -0.158 RESID 21 (P): CB 32.325 32.325 31.609 0.716 RESID 22 (K): N 120.217 120.217 118.703 1.514 RESID 22 (K): HA 4.198 4.198 4.301 -0.103 RESID 22 (K): C 176.798 176.798 177.553 -0.755 RESID 22 (K): CA 57.627 57.627 57.563 0.064 RESID 22 (K): CB 33.262 33.262 32.369 0.893 RESID 22 (K): H 8.550 8.550 8.623 -0.073 RESID 23 (C): N 115.450 115.450 113.185 2.265 RESID 23 (C): HA 4.987 4.987 5.028 -0.041 RESID 23 (C): C 176.434 176.434 176.155 0.279 RESID 23 (C): CA 58.155 58.155 58.398 -0.243 RESID 23 (C): CB 32.482 32.482 31.043 1.439 RESID 23 (C): H 7.886 7.886 8.188 -0.302 RESID 24 (G): N 112.961 112.961 110.837 2.124 RESID 24 (G): C 173.369 173.369 173.286 0.083 RESID 24 (G): CA 46.152 46.152 44.962 1.190 RESID 24 (G): H 7.958 7.958 8.487 -0.529 RESID 25 (V): N 123.968 123.968 119.317 4.651 RESID 25 (V): HA 3.979 3.979 4.017 -0.038 RESID 25 (V): C 173.934 173.934 173.952 -0.018 RESID 25 (V): CA 63.136 63.136 61.379 1.757 RESID 25 (V): CB 31.959 31.959 32.965 -1.006 RESID 25 (V): H 8.348 8.348 7.278 1.070 RESID 26 (R): N 125.641 125.641 124.878 0.763 RESID 26 (R): HA 5.260 5.260 4.833 0.427 RESID 26 (R): C 177.008 177.008 175.521 1.487 RESID 26 (R): CA 53.328 53.328 53.082 0.246 RESID 26 (R): CB 29.323 29.323 30.670 -1.347 RESID 26 (R): H 8.379 8.379 8.430 -0.051 RESID 27 (Y): N 117.706 117.706 119.126 -1.420 RESID 27 (Y): HA 6.693 6.693 5.062 1.631 RESID 27 (Y): C 175.404 175.404 176.368 -0.964 RESID 27 (Y): CA 55.476 55.476 54.091 1.385 RESID 27 (Y): CB 41.903 41.903 39.668 2.235 RESID 27 (Y): H 8.631 8.631 8.202 0.429 RESID 28 (C): N 118.515 118.515 116.533 1.982 RESID 28 (C): HA 4.905 4.905 4.879 0.026 RESID 28 (C): C 176.186 176.186 175.016 1.170 RESID 28 (C): CA 58.614 58.614 58.635 -0.021 RESID 28 (C): CB 34.827 34.827 27.943 6.884 RESID 28 (C): H 8.817 8.817 8.371 0.446 RESID 29 (S): N 114.067 114.067 112.170 1.897 RESID 29 (S): HA 4.877 4.877 3.773 1.104 RESID 29 (S): C 178.077 178.077 173.535 4.542 RESID 29 (S): CA 57.260 57.260 57.003 0.257 RESID 29 (S): CB 65.051 65.051 64.269 0.782 RESID 29 (S): H 7.400 7.400 7.402 -0.003 RESID 30 (L): HA 4.039 4.039 4.281 -0.242 RESID 30 (L): C 178.077 178.077 177.347 0.730 RESID 30 (L): CA 57.451 57.451 57.835 -0.384 RESID 30 (L): CB 41.229 41.229 41.646 -0.417 RESID 30 (L): H 6.951 6.951 8.397 -1.446 RESID 31 (K): N 118.534 118.534 117.702 0.832 RESID 31 (K): HA 3.790 3.790 3.996 -0.206 RESID 31 (K): C 179.162 179.162 177.184 1.978 RESID 31 (K): CA 59.867 59.867 58.704 1.163 RESID 31 (K): CB 31.907 31.907 31.398 0.510 RESID 31 (K): H 8.030 8.030 8.385 -0.355 RESID 32 (C): N 118.700 118.700 115.857 2.843 RESID 32 (C): HA 3.985 3.985 4.512 -0.527 RESID 32 (C): C 176.766 176.766 176.934 -0.168 RESID 32 (C): CA 65.679 65.679 59.956 5.723 RESID 32 (C): CB 29.549 29.549 27.178 2.371 RESID 32 (C): H 7.424 7.424 7.602 -0.178 RESID 33 (Y): N 118.151 118.151 123.321 -5.170 RESID 33 (Y): HA 3.110 3.110 3.139 -0.029 RESID 33 (Y): C 178.549 178.549 175.890 2.659 RESID 33 (Y): CA 61.187 61.187 58.477 2.710 RESID 33 (Y): CB 38.846 38.846 37.862 0.984 RESID 33 (Y): H 7.918 7.918 7.694 0.224 RESID 34 (K): N 114.631 114.631 117.660 -3.029 RESID 34 (K): HA 3.922 3.922 4.280 -0.358 RESID 34 (K): C 174.991 174.991 175.527 -0.536 RESID 34 (K): CA 55.951 55.951 55.609 0.342 RESID 34 (K): CB 32.145 32.145 31.060 1.085 RESID 34 (K): H 7.939 7.939 7.729 0.210 RESID 35 (D): N 121.194 121.194 120.570 0.624 RESID 35 (D): HA 4.294 4.294 4.690 -0.396 RESID 35 (D): C 175.480 175.480 175.202 0.278 RESID 35 (D): CA 54.339 54.339 53.239 1.101 RESID 35 (D): CB 40.361 40.361 43.719 -3.358 RESID 35 (D): H 7.115 7.115 7.882 -0.767 RESID 36 (A): N 130.311 130.311 125.320 4.991 RESID 36 (A): HA 3.887 3.887 5.023 -1.136 RESID 36 (A): C 177.717 177.717 177.381 0.336 RESID 36 (A): CA 53.526 53.526 51.854 1.672 RESID 36 (A): CB 18.711 18.711 20.015 -1.304 RESID 36 (A): H 8.073 8.073 8.540 -0.467 RESID 37 (A): N 117.133 117.133 122.733 -5.600 RESID 37 (A): HA 4.086 4.086 4.310 -0.224 RESID 37 (A): C 178.989 178.989 178.872 0.117 RESID 37 (A): CA 53.211 53.211 54.605 -1.394 RESID 37 (A): CB 19.147 19.147 19.288 -0.141 RESID 37 (A): H 7.839 7.839 8.235 -0.396 RESID 38 (K): N 114.127 114.127 115.330 -1.203 RESID 38 (K): HA 4.295 4.295 4.474 -0.179 RESID 38 (K): C 175.690 175.690 177.049 -1.359 RESID 38 (K): CA 56.203 56.203 56.785 -0.582 RESID 38 (K): CB 36.148 36.148 34.383 1.765 RESID 38 (K): H 7.292 7.292 9.127 -1.835 RESID 39 (H): N 122.110 122.110 122.306 -0.196 RESID 39 (H): HA 4.763 4.763 4.496 0.267 RESID 39 (H): C 171.783 171.783 173.734 -1.951 RESID 39 (H): CA 52.635 52.635 55.394 -2.759 RESID 39 (H): CB 27.629 27.629 29.477 -1.848 RESID 39 (H): H 8.393 8.393 8.739 -0.346 RESID 40 (V): N 123.393 123.393 126.863 -3.470 RESID 40 (V): HA 3.747 3.747 4.010 -0.263 RESID 40 (V): C 175.292 175.292 175.882 -0.590 RESID 40 (V): CA 61.164 61.164 62.655 -1.491 RESID 40 (V): CB 34.132 34.132 32.130 2.002 RESID 40 (V): H 7.811 7.811 8.269 -0.458 RESID 41 (H): N 125.669 125.669 125.722 -0.053 RESID 41 (H): HA 4.878 4.878 4.777 0.101 RESID 41 (H): C 174.640 174.640 173.747 0.893 RESID 41 (H): CA 52.900 52.900 54.817 -1.917 RESID 41 (H): CB 30.067 30.067 32.836 -2.769 RESID 41 (H): H 8.512 8.512 8.809 -0.297 RESID 42 (K): N 123.564 123.564 119.980 3.584 RESID 42 (K): C 176.739 176.739 175.872 0.867 RESID 42 (K): CA 56.320 56.320 55.813 0.507 RESID 42 (K): CB 33.229 33.229 34.628 -1.399 RESID 42 (K): H 8.668 8.668 8.068 0.600 RESID 43 (E): N 122.633 122.633 117.921 4.712 RESID 43 (E): HA 4.110 4.110 4.001 0.109 RESID 43 (E): C 176.569 176.569 177.411 -0.842 RESID 43 (E): CA 57.097 57.097 58.740 -1.643 RESID 43 (E): CB 29.948 29.948 28.357 1.591 RESID 43 (E): H 8.590 8.590 8.947 -0.357 RESID 44 (S): N 115.147 115.147 117.949 -2.802 RESID 44 (S): HA 4.268 4.268 4.539 -0.271 RESID 44 (S): C 174.336 174.336 174.054 0.282 RESID 44 (S): CA 58.348 58.348 58.485 -0.137 RESID 44 (S): CB 63.724 63.724 61.899 1.825 RESID 44 (S): H 8.105 8.105 8.266 -0.161 RESID 45 (E): N 122.849 122.849 121.563 1.286 RESID 45 (E): HA 4.163 4.163 4.321 -0.158 RESID 45 (E): C 175.304 175.304 176.658 -1.354 RESID 45 (E): CA 56.412 56.412 57.877 -1.465 RESID 45 (E): CB 30.130 30.130 30.449 -0.319 RESID 45 (E): H 8.183 8.183 8.112 0.071 N HA C CA CB H RESID 1 (M): ----- -0.170 ----- 2.223 3.603 ----- RESID 2 (V): ----- ----- -0.381 -7.288 1.362 ----- RESID 3 (S): 5.269 -0.048 1.593 2.624 ----- 0.133 RESID 4 (S): -2.055 -0.131 0.224 -0.403 1.509 -0.298 RESID 5 (A): -0.778 -0.449 1.687 0.667 -1.432 0.313 RESID 6 (V): -2.312 -0.363 0.529 0.750 -0.790 -0.589 RESID 7 (K): -0.345 -0.387 -0.405 0.798 0.175 -0.142 RESID 8 (C): -1.466 -0.787 1.070 0.333 4.538 -0.370 RESID 9 (G): 1.417 ----- -0.938 0.434 ----- 0.391 RESID 10 (I): 6.491 -0.283 0.167 1.197 -2.155 1.675 RESID 11 (C): 2.896 -0.142 1.594 1.349 2.463 0.806 RESID 12 (R): -4.161 0.127 -1.164 1.098 0.021 -1.300 RESID 13 (G): 3.016 ----- -0.686 -1.744 ----- 0.784 RESID 14 (V): -1.383 -0.700 0.675 2.361 -0.255 -0.456 RESID 15 (D): 0.844 -0.443 -0.384 0.420 -0.940 -0.138 RESID 16 (G): 2.308 ----- -1.232 2.010 ----- -0.072 RESID 17 (K): -0.237 -0.432 -2.214 -0.494 0.385 -0.297 RESID 18 (Y): -0.840 -0.159 -0.841 -1.179 -1.548 -0.461 RESID 19 (K): -1.945 0.357 1.945 0.490 0.298 0.204 RESID 20 (C): 6.390 -0.105 2.336 1.775 3.834 0.912 RESID 21 (P): ----- 0.025 -0.108 -0.158 0.716 ----- RESID 22 (K): 1.514 -0.103 -0.755 0.064 0.893 -0.073 RESID 23 (C): 2.265 -0.041 0.279 -0.243 1.439 -0.302 RESID 24 (G): 2.124 ----- 0.083 1.190 ----- -0.529 RESID 25 (V): 4.651 -0.038 -0.018 1.757 -1.006 1.070 RESID 26 (R): 0.763 0.427 1.487 0.246 -1.347 -0.051 RESID 27 (Y): -1.420 1.631 -0.964 1.385 2.235 0.429 RESID 28 (C): 1.982 0.026 1.170 -0.021 6.884 0.446 RESID 29 (S): 1.897 1.104 4.542 0.257 0.782 -0.003 RESID 30 (L): ----- -0.242 0.730 -0.384 -0.417 -1.446 RESID 31 (K): 0.832 -0.206 1.978 1.163 0.510 -0.355 RESID 32 (C): 2.843 -0.527 -0.168 5.723 2.371 -0.178 RESID 33 (Y): -5.170 -0.029 2.659 2.710 0.984 0.224 RESID 34 (K): -3.029 -0.358 -0.536 0.342 1.085 0.210 RESID 35 (D): 0.624 -0.396 0.278 1.101 -3.358 -0.767 RESID 36 (A): 4.991 -1.136 0.336 1.672 -1.304 -0.467 RESID 37 (A): -5.600 -0.224 0.117 -1.394 -0.141 -0.396 RESID 38 (K): -1.203 -0.179 -1.359 -0.582 1.765 -1.835 RESID 39 (H): -0.196 0.267 -1.951 -2.759 -1.848 -0.346 RESID 40 (V): -3.470 -0.263 -0.590 -1.491 2.002 -0.458 RESID 41 (H): -0.053 0.101 0.893 -1.917 -2.769 -0.297 RESID 42 (K): 3.584 ----- 0.867 0.507 -1.399 0.600 RESID 43 (E): 4.712 0.109 -0.842 -1.643 1.591 -0.357 RESID 44 (S): -2.802 -0.271 0.282 -0.137 1.825 -0.161 RESID 45 (E): 1.286 -0.158 -1.354 -1.465 -0.319 0.071 DATA CS_STAT_INFO N RMS: 3.027 ppm Count: 41 Average Difference: -0.591 +/- 3.005 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 48 Average Difference: 0.146 +/- 0.484 ppm DATA CS_STAT_INFO C RMS: 1.327 ppm Count: 44 Average Difference: -0.242 +/- 1.319 ppm DATA CS_STAT_INFO CA RMS: 1.886 ppm Count: 46 Average Difference: -0.311 +/- 1.880 ppm DATA CS_STAT_INFO CB RMS: 2.072 ppm Count: 41 Average Difference: -0.540 +/- 2.025 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 42 Average Difference: 0.092 +/- 0.647 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID -1 (P): HA 4.293 4.293 4.515 -0.222 RESID -1 (P): CA 63.002 63.002 63.450 -0.448 RESID -1 (P): CB 32.218 32.218 31.974 0.244 RESID 1 (M): HA 3.967 3.967 4.134 -0.167 RESID 1 (M): CA 57.335 57.335 55.368 1.967 RESID 1 (M): CB 34.180 34.180 32.443 1.737 RESID 2 (V): C 175.654 175.654 177.046 -1.392 RESID 2 (V): CA 55.183 55.183 65.306 -10.123 RESID 2 (V): CB 33.173 33.173 31.783 1.390 RESID 3 (S): N 121.996 121.996 116.584 5.412 RESID 3 (S): HA 4.323 4.323 4.614 -0.291 RESID 3 (S): C 176.021 176.021 174.430 1.591 RESID 3 (S): CA 62.208 62.208 58.237 3.971 RESID 3 (S): H 8.103 8.103 8.332 -0.229 RESID 4 (S): N 119.715 119.715 118.573 1.142 RESID 4 (S): HA 4.317 4.317 4.354 -0.037 RESID 4 (S): C 174.010 174.010 174.131 -0.121 RESID 4 (S): CA 58.177 58.177 60.064 -1.887 RESID 4 (S): CB 63.763 63.763 63.692 0.071 RESID 4 (S): H 8.298 8.298 8.036 0.262 RESID 5 (A): N 126.016 126.016 123.337 2.679 RESID 5 (A): HA 4.169 4.169 4.498 -0.329 RESID 5 (A): C 177.297 177.297 175.971 1.326 RESID 5 (A): CA 52.384 52.384 51.364 1.020 RESID 5 (A): CB 19.106 19.106 20.737 -1.631 RESID 5 (A): H 8.119 8.119 7.645 0.474 RESID 6 (V): N 119.174 119.174 120.660 -1.486 RESID 6 (V): HA 3.948 3.948 4.183 -0.235 RESID 6 (V): C 175.743 175.743 175.483 0.260 RESID 6 (V): CA 61.668 61.668 61.215 0.453 RESID 6 (V): CB 32.841 32.841 33.721 -0.880 RESID 6 (V): H 7.861 7.861 8.375 -0.514 RESID 7 (K): N 123.999 123.999 125.729 -1.730 RESID 7 (K): HA 4.167 4.167 4.604 -0.437 RESID 7 (K): C 175.665 175.665 176.146 -0.481 RESID 7 (K): CA 55.290 55.290 54.099 1.191 RESID 7 (K): CB 33.541 33.541 33.614 -0.073 RESID 7 (K): H 8.054 8.054 8.087 -0.033 RESID 8 (C): N 121.428 121.428 122.190 -0.762 RESID 8 (C): HA 3.643 3.643 4.383 -0.740 RESID 8 (C): C 177.383 177.383 175.905 1.478 RESID 8 (C): CA 59.766 59.766 59.787 -0.021 RESID 8 (C): CB 30.909 30.909 26.654 4.255 RESID 8 (C): H 8.539 8.539 8.840 -0.301 RESID 9 (G): N 118.862 118.862 116.342 2.520 RESID 9 (G): C 172.770 172.770 174.336 -1.566 RESID 9 (G): CA 46.144 46.144 45.533 0.611 RESID 9 (G): H 9.365 9.365 8.850 0.515 RESID 10 (I): N 122.885 122.885 118.351 4.534 RESID 10 (I): HA 3.982 3.982 4.204 -0.222 RESID 10 (I): C 175.980 175.980 175.275 0.705 RESID 10 (I): CA 63.056 63.056 62.483 0.573 RESID 10 (I): CB 37.944 37.944 39.980 -2.036 RESID 10 (I): H 8.972 8.972 7.241 1.731 RESID 11 (C): N 118.245 118.245 114.110 4.135 RESID 11 (C): HA 4.649 4.649 4.779 -0.130 RESID 11 (C): C 176.780 176.780 175.215 1.565 RESID 11 (C): CA 59.094 59.094 57.590 1.504 RESID 11 (C): CB 31.972 31.972 29.249 2.723 RESID 11 (C): H 8.466 8.466 7.710 0.756 RESID 12 (R): N 116.067 116.067 120.263 -4.196 RESID 12 (R): HA 4.216 4.216 4.140 0.076 RESID 12 (R): C 175.637 175.637 176.369 -0.732 RESID 12 (R): CA 57.960 57.960 56.880 1.080 RESID 12 (R): CB 27.104 27.104 26.897 0.207 RESID 12 (R): H 7.255 7.255 8.350 -1.095 RESID 13 (G): N 109.951 109.951 107.090 2.861 RESID 13 (G): C 173.169 173.169 173.744 -0.575 RESID 13 (G): CA 44.304 44.304 45.838 -1.534 RESID 13 (G): H 8.795 8.795 8.124 0.671 RESID 14 (V): N 113.644 113.644 116.361 -2.717 RESID 14 (V): HA 4.044 4.044 4.734 -0.690 RESID 14 (V): C 174.970 174.970 174.327 0.643 RESID 14 (V): CA 61.231 61.231 58.869 2.362 RESID 14 (V): CB 33.838 33.838 33.326 0.512 RESID 14 (V): H 7.266 7.266 7.746 -0.480 RESID 15 (D): N 119.913 119.913 118.610 1.303 RESID 15 (D): HA 4.231 4.231 4.685 -0.454 RESID 15 (D): C 176.279 176.279 176.565 -0.286 RESID 15 (D): CA 55.023 55.023 54.587 0.436 RESID 15 (D): CB 39.947 39.947 40.941 -0.994 RESID 15 (D): H 8.223 8.223 8.355 -0.132 RESID 16 (G): N 109.534 109.534 107.293 2.241 RESID 16 (G): C 173.120 173.120 175.066 -1.946 RESID 16 (G): CA 46.096 46.096 43.971 2.125 RESID 16 (G): H 8.617 8.617 8.808 -0.191 RESID 17 (K): N 121.534 121.534 122.784 -1.250 RESID 17 (K): HA 3.645 3.645 4.033 -0.388 RESID 17 (K): C 175.029 175.029 177.309 -2.280 RESID 17 (K): CA 57.511 57.511 58.803 -1.292 RESID 17 (K): CB 33.144 33.144 32.565 0.579 RESID 17 (K): H 7.318 7.318 7.716 -0.398 RESID 18 (Y): N 119.391 119.391 120.161 -0.770 RESID 18 (Y): HA 4.452 4.452 4.618 -0.166 RESID 18 (Y): C 174.241 174.241 175.194 -0.953 RESID 18 (Y): CA 55.548 55.548 56.382 -0.834 RESID 18 (Y): CB 38.496 38.496 39.649 -1.153 RESID 18 (Y): H 7.661 7.661 8.061 -0.400 RESID 19 (K): N 120.140 120.140 121.938 -1.798 RESID 19 (K): HA 4.941 4.941 4.537 0.404 RESID 19 (K): C 176.321 176.321 174.611 1.710 RESID 19 (K): CA 54.564 54.564 54.217 0.347 RESID 19 (K): CB 36.018 36.018 35.793 0.225 RESID 19 (K): H 8.395 8.395 8.211 0.184 RESID 20 (C): N 131.127 131.127 124.986 6.141 RESID 20 (C): HA 4.931 4.931 5.005 -0.074 RESID 20 (C): C 176.321 176.321 174.092 2.229 RESID 20 (C): CA 57.292 57.292 55.670 1.622 RESID 20 (C): CB 30.866 30.866 26.750 4.116 RESID 20 (C): H 9.391 9.391 8.609 0.782 RESID 21 (P): HA 4.400 4.400 4.365 0.035 RESID 21 (P): C 176.764 176.764 176.843 -0.079 RESID 21 (P): CA 64.435 64.435 64.608 -0.173 RESID 21 (P): CB 32.325 32.325 31.640 0.685 RESID 22 (K): N 120.217 120.217 119.058 1.159 RESID 22 (K): HA 4.198 4.198 4.301 -0.103 RESID 22 (K): C 176.798 176.798 177.852 -1.054 RESID 22 (K): CA 57.627 57.627 57.449 0.178 RESID 22 (K): CB 33.262 33.262 32.146 1.116 RESID 22 (K): H 8.550 8.550 8.573 -0.023 RESID 23 (C): N 115.450 115.450 114.287 1.163 RESID 23 (C): HA 4.987 4.987 4.942 0.045 RESID 23 (C): C 176.434 176.434 176.288 0.146 RESID 23 (C): CA 58.155 58.155 58.648 -0.493 RESID 23 (C): CB 32.482 32.482 30.209 2.273 RESID 23 (C): H 7.886 7.886 8.417 -0.531 RESID 24 (G): N 112.961 112.961 110.587 2.374 RESID 24 (G): C 173.369 173.369 173.748 -0.379 RESID 24 (G): CA 46.152 46.152 44.968 1.184 RESID 24 (G): H 7.958 7.958 8.172 -0.214 RESID 25 (V): N 123.968 123.968 119.780 4.188 RESID 25 (V): HA 3.979 3.979 4.171 -0.192 RESID 25 (V): C 173.934 173.934 174.460 -0.526 RESID 25 (V): CA 63.136 63.136 60.862 2.274 RESID 25 (V): CB 31.959 31.959 33.752 -1.793 RESID 25 (V): H 8.348 8.348 7.386 0.962 RESID 26 (R): N 125.641 125.641 124.083 1.558 RESID 26 (R): HA 5.260 5.260 4.663 0.597 RESID 26 (R): C 177.008 177.008 175.486 1.522 RESID 26 (R): CA 53.328 53.328 53.724 -0.396 RESID 26 (R): CB 29.323 29.323 31.741 -2.418 RESID 26 (R): H 8.379 8.379 8.280 0.099 RESID 27 (Y): N 117.706 117.706 118.257 -0.551 RESID 27 (Y): HA 6.693 6.693 5.059 1.634 RESID 27 (Y): C 175.404 175.404 176.131 -0.727 RESID 27 (Y): CA 55.476 55.476 54.247 1.229 RESID 27 (Y): CB 41.903 41.903 39.728 2.175 RESID 27 (Y): H 8.631 8.631 8.418 0.213 RESID 28 (C): N 118.515 118.515 116.109 2.406 RESID 28 (C): HA 4.905 4.905 4.919 -0.014 RESID 28 (C): C 176.186 176.186 175.100 1.086 RESID 28 (C): CA 58.614 58.614 58.042 0.572 RESID 28 (C): CB 34.827 34.827 27.601 7.226 RESID 28 (C): H 8.817 8.817 8.441 0.376 RESID 29 (S): N 114.067 114.067 111.936 2.131 RESID 29 (S): HA 4.877 4.877 3.661 1.216 RESID 29 (S): C 178.077 178.077 173.305 4.772 RESID 29 (S): CA 57.260 57.260 57.052 0.208 RESID 29 (S): CB 65.051 65.051 64.233 0.818 RESID 29 (S): H 7.400 7.400 7.244 0.156 RESID 30 (L): HA 4.039 4.039 4.372 -0.333 RESID 30 (L): C 178.077 178.077 177.191 0.886 RESID 30 (L): CA 57.451 57.451 57.161 0.290 RESID 30 (L): CB 41.229 41.229 41.680 -0.451 RESID 30 (L): H 6.951 6.951 8.485 -1.534 RESID 31 (K): N 118.534 118.534 118.781 -0.247 RESID 31 (K): HA 3.790 3.790 4.026 -0.236 RESID 31 (K): C 179.162 179.162 177.189 1.973 RESID 31 (K): CA 59.867 59.867 58.796 1.071 RESID 31 (K): CB 31.907 31.907 31.412 0.495 RESID 31 (K): H 8.030 8.030 8.316 -0.286 RESID 32 (C): N 118.700 118.700 115.813 2.887 RESID 32 (C): HA 3.985 3.985 4.527 -0.542 RESID 32 (C): C 176.766 176.766 176.992 -0.226 RESID 32 (C): CA 65.679 65.679 60.101 5.578 RESID 32 (C): CB 29.549 29.549 26.732 2.817 RESID 32 (C): H 7.424 7.424 7.819 -0.395 RESID 33 (Y): N 118.151 118.151 123.100 -4.949 RESID 33 (Y): HA 3.110 3.110 3.194 -0.084 RESID 33 (Y): C 178.549 178.549 175.921 2.628 RESID 33 (Y): CA 61.187 61.187 58.361 2.826 RESID 33 (Y): CB 38.846 38.846 37.847 0.999 RESID 33 (Y): H 7.918 7.918 7.526 0.392 RESID 34 (K): N 114.631 114.631 117.565 -2.934 RESID 34 (K): HA 3.922 3.922 4.251 -0.329 RESID 34 (K): C 174.991 174.991 175.480 -0.489 RESID 34 (K): CA 55.951 55.951 55.964 -0.013 RESID 34 (K): CB 32.145 32.145 31.022 1.123 RESID 34 (K): H 7.939 7.939 7.673 0.266 RESID 35 (D): N 121.194 121.194 120.154 1.040 RESID 35 (D): HA 4.294 4.294 4.700 -0.406 RESID 35 (D): C 175.480 175.480 175.088 0.392 RESID 35 (D): CA 54.339 54.339 53.204 1.135 RESID 35 (D): CB 40.361 40.361 43.701 -3.340 RESID 35 (D): H 7.115 7.115 7.955 -0.840 RESID 36 (A): N 130.311 130.311 125.270 5.041 RESID 36 (A): HA 3.887 3.887 4.927 -1.040 RESID 36 (A): C 177.717 177.717 176.880 0.837 RESID 36 (A): CA 53.526 53.526 51.301 2.224 RESID 36 (A): CB 18.711 18.711 19.449 -0.738 RESID 36 (A): H 8.073 8.073 8.518 -0.445 RESID 37 (A): N 117.133 117.133 121.356 -4.223 RESID 37 (A): HA 4.086 4.086 4.439 -0.353 RESID 37 (A): C 178.989 178.989 178.492 0.497 RESID 37 (A): CA 53.211 53.211 54.221 -1.010 RESID 37 (A): CB 19.147 19.147 20.050 -0.904 RESID 37 (A): H 7.839 7.839 8.714 -0.875 RESID 38 (K): N 114.127 114.127 115.660 -1.533 RESID 38 (K): HA 4.295 4.295 4.525 -0.230 RESID 38 (K): C 175.690 175.690 176.784 -1.094 RESID 38 (K): CA 56.203 56.203 56.715 -0.512 RESID 38 (K): CB 36.148 36.148 34.953 1.194 RESID 38 (K): H 7.292 7.292 9.204 -1.912 RESID 39 (H): N 122.110 122.110 122.778 -0.668 RESID 39 (H): HA 4.763 4.763 4.530 0.233 RESID 39 (H): C 171.783 171.783 173.548 -1.765 RESID 39 (H): CA 52.635 52.635 55.572 -2.937 RESID 39 (H): CB 27.629 27.629 29.809 -2.180 RESID 39 (H): H 8.393 8.393 8.448 -0.055 RESID 40 (V): N 123.393 123.393 127.823 -4.430 RESID 40 (V): HA 3.747 3.747 4.130 -0.383 RESID 40 (V): C 175.292 175.292 175.726 -0.434 RESID 40 (V): CA 61.164 61.164 62.367 -1.203 RESID 40 (V): CB 34.132 34.132 32.605 1.528 RESID 40 (V): H 7.811 7.811 8.140 -0.329 RESID 41 (H): N 125.669 125.669 128.538 -2.869 RESID 41 (H): HA 4.878 4.878 4.564 0.314 RESID 41 (H): C 174.640 174.640 173.799 0.841 RESID 41 (H): CA 52.900 52.900 55.097 -2.197 RESID 41 (H): CB 30.067 30.067 29.776 0.291 RESID 41 (H): H 8.512 8.512 8.741 -0.229 RESID 42 (K): N 123.564 123.564 118.084 5.480 RESID 42 (K): C 176.739 176.739 175.532 1.207 RESID 42 (K): CA 56.320 56.320 56.845 -0.525 RESID 42 (K): CB 33.229 33.229 32.227 1.002 RESID 42 (K): H 8.668 8.668 8.343 0.325 RESID 43 (E): N 122.633 122.633 122.009 0.624 RESID 43 (E): HA 4.110 4.110 4.432 -0.322 RESID 43 (E): C 176.569 176.569 177.790 -1.221 RESID 43 (E): CA 57.097 57.097 56.041 1.056 RESID 43 (E): CB 29.948 29.948 30.528 -0.580 RESID 43 (E): H 8.590 8.590 8.423 0.167 RESID 44 (S): N 115.147 115.147 114.300 0.847 RESID 44 (S): HA 4.268 4.268 4.219 0.049 RESID 44 (S): C 174.336 174.336 175.257 -0.921 RESID 44 (S): CA 58.348 58.348 60.710 -2.362 RESID 44 (S): CB 63.724 63.724 63.353 0.371 RESID 44 (S): H 8.105 8.105 8.481 -0.376 RESID 45 (E): N 122.849 122.849 119.931 2.918 RESID 45 (E): HA 4.163 4.163 4.413 -0.250 RESID 45 (E): C 175.304 175.304 175.416 -0.112 RESID 45 (E): CA 56.412 56.412 56.188 0.224 RESID 45 (E): CB 30.130 30.130 30.407 -0.277 RESID 45 (E): H 8.183 8.183 7.927 0.256 N HA C CA CB H RESID 1 (M): ----- -0.167 ----- 1.967 1.737 ----- RESID 2 (V): ----- ----- -1.392 -10.123 1.390 ----- RESID 3 (S): 5.412 -0.291 1.591 3.971 ----- -0.229 RESID 4 (S): 1.142 -0.037 -0.121 -1.887 0.071 0.262 RESID 5 (A): 2.679 -0.329 1.326 1.020 -1.631 0.474 RESID 6 (V): -1.486 -0.235 0.260 0.453 -0.880 -0.514 RESID 7 (K): -1.730 -0.437 -0.481 1.191 -0.073 -0.033 RESID 8 (C): -0.762 -0.740 1.478 -0.021 4.255 -0.301 RESID 9 (G): 2.520 ----- -1.566 0.611 ----- 0.515 RESID 10 (I): 4.534 -0.222 0.705 0.573 -2.036 1.731 RESID 11 (C): 4.135 -0.130 1.565 1.504 2.723 0.756 RESID 12 (R): -4.196 0.076 -0.732 1.080 0.207 -1.095 RESID 13 (G): 2.861 ----- -0.575 -1.534 ----- 0.671 RESID 14 (V): -2.717 -0.690 0.643 2.362 0.512 -0.480 RESID 15 (D): 1.303 -0.454 -0.286 0.436 -0.994 -0.132 RESID 16 (G): 2.241 ----- -1.946 2.125 ----- -0.191 RESID 17 (K): -1.250 -0.388 -2.280 -1.292 0.579 -0.398 RESID 18 (Y): -0.770 -0.166 -0.953 -0.834 -1.153 -0.400 RESID 19 (K): -1.798 0.404 1.710 0.347 0.225 0.184 RESID 20 (C): 6.141 -0.074 2.229 1.622 4.116 0.782 RESID 21 (P): ----- 0.035 -0.079 -0.173 0.685 ----- RESID 22 (K): 1.159 -0.103 -1.054 0.178 1.116 -0.023 RESID 23 (C): 1.163 0.045 0.146 -0.493 2.273 -0.531 RESID 24 (G): 2.374 ----- -0.379 1.184 ----- -0.214 RESID 25 (V): 4.188 -0.192 -0.526 2.274 -1.793 0.962 RESID 26 (R): 1.558 0.597 1.522 -0.396 -2.418 0.099 RESID 27 (Y): -0.551 1.634 -0.727 1.229 2.175 0.213 RESID 28 (C): 2.406 -0.014 1.086 0.572 7.226 0.376 RESID 29 (S): 2.131 1.216 4.772 0.208 0.818 0.156 RESID 30 (L): ----- -0.333 0.886 0.290 -0.451 -1.534 RESID 31 (K): -0.247 -0.236 1.973 1.071 0.495 -0.286 RESID 32 (C): 2.887 -0.542 -0.226 5.578 2.817 -0.395 RESID 33 (Y): -4.949 -0.084 2.628 2.826 0.999 0.392 RESID 34 (K): -2.934 -0.329 -0.489 -0.013 1.123 0.266 RESID 35 (D): 1.040 -0.406 0.392 1.135 -3.340 -0.840 RESID 36 (A): 5.041 -1.040 0.837 2.224 -0.738 -0.445 RESID 37 (A): -4.223 -0.353 0.497 -1.010 -0.904 -0.875 RESID 38 (K): -1.533 -0.230 -1.094 -0.512 1.194 -1.912 RESID 39 (H): -0.668 0.233 -1.765 -2.937 -2.180 -0.055 RESID 40 (V): -4.430 -0.383 -0.434 -1.203 1.528 -0.329 RESID 41 (H): -2.869 0.314 0.841 -2.197 0.291 -0.229 RESID 42 (K): 5.480 ----- 1.207 -0.525 1.002 0.325 RESID 43 (E): 0.624 -0.322 -1.221 1.056 -0.580 0.167 RESID 44 (S): 0.847 0.049 -0.921 -2.362 0.371 -0.376 RESID 45 (E): 2.918 -0.250 -0.112 0.224 -0.277 0.256 DATA CS_STAT_INFO N RMS: 2.986 ppm Count: 41 Average Difference: -0.724 +/- 2.933 ppm DATA CS_STAT_INFO HA RMS: 0.514 ppm Count: 48 Average Difference: 0.150 +/- 0.497 ppm DATA CS_STAT_INFO C RMS: 1.379 ppm Count: 44 Average Difference: -0.203 +/- 1.379 ppm DATA CS_STAT_INFO CA RMS: 2.232 ppm Count: 46 Average Difference: -0.247 +/- 2.243 ppm DATA CS_STAT_INFO CB RMS: 2.006 ppm Count: 41 Average Difference: -0.506 +/- 1.965 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 42 Average Difference: 0.077 +/- 0.650 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID -1 (P): HA 4.293 4.293 4.524 -0.231 RESID -1 (P): CA 63.002 63.002 62.711 0.291 RESID -1 (P): CB 32.218 32.218 32.545 -0.327 RESID 1 (M): HA 3.967 3.967 4.686 -0.719 RESID 1 (M): CA 57.335 57.335 54.407 2.928 RESID 1 (M): CB 34.180 34.180 35.332 -1.152 RESID 2 (V): C 175.654 175.654 175.193 0.461 RESID 2 (V): CA 55.183 55.183 61.422 -6.239 RESID 2 (V): CB 33.173 33.173 30.278 2.895 RESID 3 (S): N 121.996 121.996 123.341 -1.345 RESID 3 (S): HA 4.323 4.323 4.310 0.013 RESID 3 (S): C 176.021 176.021 173.785 2.236 RESID 3 (S): CA 62.208 62.208 59.614 2.594 RESID 3 (S): H 8.103 8.103 8.015 0.088 RESID 4 (S): N 119.715 119.715 117.290 2.425 RESID 4 (S): HA 4.317 4.317 4.287 0.030 RESID 4 (S): C 174.010 174.010 173.370 0.640 RESID 4 (S): CA 58.177 58.177 58.369 -0.192 RESID 4 (S): CB 63.763 63.763 62.863 0.900 RESID 4 (S): H 8.298 8.298 8.326 -0.028 RESID 5 (A): N 126.016 126.016 125.278 0.738 RESID 5 (A): HA 4.169 4.169 4.280 -0.111 RESID 5 (A): C 177.297 177.297 176.498 0.799 RESID 5 (A): CA 52.384 52.384 51.838 0.546 RESID 5 (A): CB 19.106 19.106 19.895 -0.789 RESID 5 (A): H 8.119 8.119 8.045 0.074 RESID 6 (V): N 119.174 119.174 120.122 -0.948 RESID 6 (V): HA 3.948 3.948 4.314 -0.366 RESID 6 (V): C 175.743 175.743 174.519 1.224 RESID 6 (V): CA 61.668 61.668 61.341 0.327 RESID 6 (V): CB 32.841 32.841 35.220 -2.379 RESID 6 (V): H 7.861 7.861 8.102 -0.241 RESID 7 (K): N 123.999 123.999 124.895 -0.896 RESID 7 (K): HA 4.167 4.167 4.665 -0.498 RESID 7 (K): C 175.665 175.665 175.348 0.317 RESID 7 (K): CA 55.290 55.290 54.075 1.215 RESID 7 (K): CB 33.541 33.541 33.645 -0.104 RESID 7 (K): H 8.054 8.054 8.267 -0.213 RESID 8 (C): N 121.428 121.428 122.358 -0.930 RESID 8 (C): HA 3.643 3.643 4.396 -0.753 RESID 8 (C): C 177.383 177.383 176.581 0.802 RESID 8 (C): CA 59.766 59.766 59.639 0.127 RESID 8 (C): CB 30.909 30.909 26.549 4.360 RESID 8 (C): H 8.539 8.539 8.809 -0.270 RESID 9 (G): N 118.862 118.862 117.096 1.766 RESID 9 (G): C 172.770 172.770 173.990 -1.220 RESID 9 (G): CA 46.144 46.144 45.789 0.355 RESID 9 (G): H 9.365 9.365 8.857 0.508 RESID 10 (I): N 122.885 122.885 116.859 6.026 RESID 10 (I): HA 3.982 3.982 4.237 -0.256 RESID 10 (I): C 175.980 175.980 175.721 0.259 RESID 10 (I): CA 63.056 63.056 61.592 1.464 RESID 10 (I): CB 37.944 37.944 39.755 -1.811 RESID 10 (I): H 8.972 8.972 7.278 1.694 RESID 11 (C): N 118.245 118.245 114.845 3.400 RESID 11 (C): HA 4.649 4.649 4.815 -0.166 RESID 11 (C): C 176.780 176.780 175.091 1.689 RESID 11 (C): CA 59.094 59.094 57.716 1.378 RESID 11 (C): CB 31.972 31.972 29.698 2.274 RESID 11 (C): H 8.466 8.466 7.629 0.837 RESID 12 (R): N 116.067 116.067 119.547 -3.480 RESID 12 (R): HA 4.216 4.216 4.079 0.137 RESID 12 (R): C 175.637 175.637 176.514 -0.877 RESID 12 (R): CA 57.960 57.960 56.982 0.978 RESID 12 (R): CB 27.104 27.104 27.061 0.042 RESID 12 (R): H 7.255 7.255 8.592 -1.337 RESID 13 (G): N 109.951 109.951 105.316 4.635 RESID 13 (G): C 173.169 173.169 173.597 -0.428 RESID 13 (G): CA 44.304 44.304 45.730 -1.425 RESID 13 (G): H 8.795 8.795 7.901 0.894 RESID 14 (V): N 113.644 113.644 116.222 -2.578 RESID 14 (V): HA 4.044 4.044 4.653 -0.609 RESID 14 (V): C 174.970 174.970 174.530 0.440 RESID 14 (V): CA 61.231 61.231 58.810 2.421 RESID 14 (V): CB 33.838 33.838 33.596 0.242 RESID 14 (V): H 7.266 7.266 7.722 -0.456 RESID 15 (D): N 119.913 119.913 119.145 0.768 RESID 15 (D): HA 4.231 4.231 4.725 -0.494 RESID 15 (D): C 176.279 176.279 177.241 -0.962 RESID 15 (D): CA 55.023 55.023 54.662 0.361 RESID 15 (D): CB 39.947 39.947 40.657 -0.710 RESID 15 (D): H 8.223 8.223 8.355 -0.132 RESID 16 (G): N 109.534 109.534 107.933 1.601 RESID 16 (G): C 173.120 173.120 174.893 -1.773 RESID 16 (G): CA 46.096 46.096 44.209 1.887 RESID 16 (G): H 8.617 8.617 8.688 -0.071 RESID 17 (K): N 121.534 121.534 123.072 -1.538 RESID 17 (K): HA 3.645 3.645 4.020 -0.375 RESID 17 (K): C 175.029 175.029 177.354 -2.325 RESID 17 (K): CA 57.511 57.511 58.722 -1.211 RESID 17 (K): CB 33.144 33.144 32.632 0.513 RESID 17 (K): H 7.318 7.318 7.817 -0.499 RESID 18 (Y): N 119.391 119.391 120.354 -0.963 RESID 18 (Y): HA 4.452 4.452 4.595 -0.143 RESID 18 (Y): C 174.241 174.241 174.987 -0.746 RESID 18 (Y): CA 55.548 55.548 57.473 -1.925 RESID 18 (Y): CB 38.496 38.496 39.830 -1.334 RESID 18 (Y): H 7.661 7.661 8.114 -0.453 RESID 19 (K): N 120.140 120.140 122.430 -2.290 RESID 19 (K): HA 4.941 4.941 4.563 0.378 RESID 19 (K): C 176.321 176.321 174.551 1.770 RESID 19 (K): CA 54.564 54.564 54.030 0.534 RESID 19 (K): CB 36.018 36.018 35.805 0.213 RESID 19 (K): H 8.395 8.395 8.189 0.206 RESID 20 (C): N 131.127 131.127 124.745 6.382 RESID 20 (C): HA 4.931 4.931 4.995 -0.064 RESID 20 (C): C 176.321 176.321 174.063 2.258 RESID 20 (C): CA 57.292 57.292 55.594 1.698 RESID 20 (C): CB 30.866 30.866 26.737 4.129 RESID 20 (C): H 9.391 9.391 8.531 0.860 RESID 21 (P): HA 4.400 4.400 4.374 0.026 RESID 21 (P): C 176.764 176.764 176.782 -0.018 RESID 21 (P): CA 64.435 64.435 64.511 -0.076 RESID 21 (P): CB 32.325 32.325 31.595 0.731 RESID 22 (K): N 120.217 120.217 119.164 1.053 RESID 22 (K): HA 4.198 4.198 4.323 -0.125 RESID 22 (K): C 176.798 176.798 177.867 -1.069 RESID 22 (K): CA 57.627 57.627 57.482 0.145 RESID 22 (K): CB 33.262 33.262 32.359 0.903 RESID 22 (K): H 8.550 8.550 8.407 0.143 RESID 23 (C): N 115.450 115.450 114.153 1.297 RESID 23 (C): HA 4.987 4.987 4.962 0.025 RESID 23 (C): C 176.434 176.434 176.409 0.025 RESID 23 (C): CA 58.155 58.155 58.670 -0.515 RESID 23 (C): CB 32.482 32.482 30.295 2.187 RESID 23 (C): H 7.886 7.886 8.344 -0.458 RESID 24 (G): N 112.961 112.961 109.970 2.991 RESID 24 (G): C 173.369 173.369 174.080 -0.711 RESID 24 (G): CA 46.152 46.152 44.899 1.253 RESID 24 (G): H 7.958 7.958 8.430 -0.472 RESID 25 (V): N 123.968 123.968 120.961 3.007 RESID 25 (V): HA 3.979 3.979 3.934 0.045 RESID 25 (V): C 173.934 173.934 174.261 -0.327 RESID 25 (V): CA 63.136 63.136 61.789 1.347 RESID 25 (V): CB 31.959 31.959 33.147 -1.188 RESID 25 (V): H 8.348 8.348 7.214 1.134 RESID 26 (R): N 125.641 125.641 125.310 0.331 RESID 26 (R): HA 5.260 5.260 4.687 0.573 RESID 26 (R): C 177.008 177.008 175.322 1.686 RESID 26 (R): CA 53.328 53.328 53.599 -0.271 RESID 26 (R): CB 29.323 29.323 31.307 -1.984 RESID 26 (R): H 8.379 8.379 8.374 0.005 RESID 27 (Y): N 117.706 117.706 118.517 -0.811 RESID 27 (Y): HA 6.693 6.693 5.056 1.637 RESID 27 (Y): C 175.404 175.404 176.150 -0.746 RESID 27 (Y): CA 55.476 55.476 54.237 1.239 RESID 27 (Y): CB 41.903 41.903 39.825 2.078 RESID 27 (Y): H 8.631 8.631 8.308 0.323 RESID 28 (C): N 118.515 118.515 115.976 2.539 RESID 28 (C): HA 4.905 4.905 4.973 -0.068 RESID 28 (C): C 176.186 176.186 175.150 1.036 RESID 28 (C): CA 58.614 58.614 57.935 0.679 RESID 28 (C): CB 34.827 34.827 27.793 7.034 RESID 28 (C): H 8.817 8.817 8.390 0.427 RESID 29 (S): N 114.067 114.067 112.034 2.033 RESID 29 (S): HA 4.877 4.877 3.905 0.972 RESID 29 (S): C 178.077 178.077 173.396 4.681 RESID 29 (S): CA 57.260 57.260 56.892 0.368 RESID 29 (S): CB 65.051 65.051 64.392 0.659 RESID 29 (S): H 7.400 7.400 7.269 0.131 RESID 30 (L): HA 4.039 4.039 4.140 -0.101 RESID 30 (L): C 178.077 178.077 177.311 0.766 RESID 30 (L): CA 57.451 57.451 57.303 0.148 RESID 30 (L): CB 41.229 41.229 41.638 -0.409 RESID 30 (L): H 6.951 6.951 8.498 -1.548 RESID 31 (K): N 118.534 118.534 119.678 -1.144 RESID 31 (K): HA 3.790 3.790 3.950 -0.160 RESID 31 (K): C 179.162 179.162 177.904 1.258 RESID 31 (K): CA 59.867 59.867 59.002 0.865 RESID 31 (K): CB 31.907 31.907 31.232 0.675 RESID 31 (K): H 8.030 8.030 8.123 -0.093 RESID 32 (C): N 118.700 118.700 117.016 1.684 RESID 32 (C): HA 3.985 3.985 4.500 -0.515 RESID 32 (C): C 176.766 176.766 177.158 -0.392 RESID 32 (C): CA 65.679 65.679 59.829 5.850 RESID 32 (C): CB 29.549 29.549 26.750 2.799 RESID 32 (C): H 7.424 7.424 7.975 -0.551 RESID 33 (Y): N 118.151 118.151 123.502 -5.351 RESID 33 (Y): HA 3.110 3.110 3.336 -0.226 RESID 33 (Y): C 178.549 178.549 176.111 2.438 RESID 33 (Y): CA 61.187 61.187 58.824 2.364 RESID 33 (Y): CB 38.846 38.846 37.722 1.124 RESID 33 (Y): H 7.918 7.918 7.718 0.200 RESID 34 (K): N 114.631 114.631 117.733 -3.102 RESID 34 (K): HA 3.922 3.922 4.345 -0.423 RESID 34 (K): C 174.991 174.991 175.303 -0.312 RESID 34 (K): CA 55.951 55.951 55.444 0.507 RESID 34 (K): CB 32.145 32.145 31.164 0.981 RESID 34 (K): H 7.939 7.939 7.799 0.140 RESID 35 (D): N 121.194 121.194 120.309 0.885 RESID 35 (D): HA 4.294 4.294 4.724 -0.430 RESID 35 (D): C 175.480 175.480 174.875 0.605 RESID 35 (D): CA 54.339 54.339 53.397 0.942 RESID 35 (D): CB 40.361 40.361 43.069 -2.708 RESID 35 (D): H 7.115 7.115 7.730 -0.615 RESID 36 (A): N 130.311 130.311 126.872 3.439 RESID 36 (A): HA 3.887 3.887 4.909 -1.022 RESID 36 (A): C 177.717 177.717 176.631 1.086 RESID 36 (A): CA 53.526 53.526 51.638 1.888 RESID 36 (A): CB 18.711 18.711 18.897 -0.186 RESID 36 (A): H 8.073 8.073 8.617 -0.544 RESID 37 (A): N 117.133 117.133 122.654 -5.521 RESID 37 (A): HA 4.086 4.086 4.434 -0.348 RESID 37 (A): C 178.989 178.989 178.672 0.317 RESID 37 (A): CA 53.211 53.211 53.519 -0.308 RESID 37 (A): CB 19.147 19.147 20.231 -1.084 RESID 37 (A): H 7.839 7.839 8.782 -0.943 RESID 38 (K): N 114.127 114.127 116.973 -2.846 RESID 38 (K): HA 4.295 4.295 4.500 -0.205 RESID 38 (K): C 175.690 175.690 176.869 -1.179 RESID 38 (K): CA 56.203 56.203 56.866 -0.663 RESID 38 (K): CB 36.148 36.148 33.621 2.527 RESID 38 (K): H 7.292 7.292 9.163 -1.871 RESID 39 (H): N 122.110 122.110 121.776 0.334 RESID 39 (H): HA 4.763 4.763 4.487 0.276 RESID 39 (H): C 171.783 171.783 173.730 -1.947 RESID 39 (H): CA 52.635 52.635 55.668 -3.033 RESID 39 (H): CB 27.629 27.629 29.353 -1.724 RESID 39 (H): H 8.393 8.393 7.852 0.541 RESID 40 (V): N 123.393 123.393 126.644 -3.251 RESID 40 (V): HA 3.747 3.747 4.208 -0.461 RESID 40 (V): C 175.292 175.292 175.219 0.073 RESID 40 (V): CA 61.164 61.164 61.300 -0.135 RESID 40 (V): CB 34.132 34.132 33.184 0.948 RESID 40 (V): H 7.811 7.811 8.105 -0.294 RESID 41 (H): N 125.669 125.669 127.116 -1.447 RESID 41 (H): HA 4.878 4.878 4.752 0.126 RESID 41 (H): C 174.640 174.640 174.576 0.064 RESID 41 (H): CA 52.900 52.900 55.047 -2.147 RESID 41 (H): CB 30.067 30.067 29.854 0.213 RESID 41 (H): H 8.512 8.512 8.575 -0.063 RESID 42 (K): N 123.564 123.564 126.415 -2.851 RESID 42 (K): C 176.739 176.739 176.237 0.502 RESID 42 (K): CA 56.320 56.320 56.127 0.194 RESID 42 (K): CB 33.229 33.229 33.282 -0.053 RESID 42 (K): H 8.668 8.668 8.400 0.268 RESID 43 (E): N 122.633 122.633 120.575 2.058 RESID 43 (E): HA 4.110 4.110 4.499 -0.389 RESID 43 (E): C 176.569 176.569 175.936 0.633 RESID 43 (E): CA 57.097 57.097 55.999 1.098 RESID 43 (E): CB 29.948 29.948 31.043 -1.095 RESID 43 (E): H 8.590 8.590 8.548 0.042 RESID 44 (S): N 115.147 115.147 117.363 -2.216 RESID 44 (S): HA 4.268 4.268 4.584 -0.316 RESID 44 (S): C 174.336 174.336 174.043 0.293 RESID 44 (S): CA 58.348 58.348 58.843 -0.495 RESID 44 (S): CB 63.724 63.724 63.039 0.685 RESID 44 (S): H 8.105 8.105 8.354 -0.249 RESID 45 (E): N 122.849 122.849 121.677 1.172 RESID 45 (E): HA 4.163 4.163 4.538 -0.375 RESID 45 (E): C 175.304 175.304 175.738 -0.434 RESID 45 (E): CA 56.412 56.412 56.206 0.206 RESID 45 (E): CB 30.130 30.130 28.613 1.517 RESID 45 (E): H 8.183 8.183 8.836 -0.653 N HA C CA CB H RESID 1 (M): ----- -0.719 ----- 2.928 -1.152 ----- RESID 2 (V): ----- ----- 0.461 -6.239 2.895 ----- RESID 3 (S): -1.345 0.013 2.236 2.594 ----- 0.088 RESID 4 (S): 2.425 0.030 0.640 -0.192 0.900 -0.028 RESID 5 (A): 0.738 -0.111 0.799 0.546 -0.789 0.074 RESID 6 (V): -0.948 -0.366 1.224 0.327 -2.379 -0.241 RESID 7 (K): -0.896 -0.498 0.317 1.215 -0.104 -0.213 RESID 8 (C): -0.930 -0.753 0.802 0.127 4.360 -0.270 RESID 9 (G): 1.766 ----- -1.220 0.355 ----- 0.508 RESID 10 (I): 6.026 -0.256 0.259 1.464 -1.811 1.694 RESID 11 (C): 3.400 -0.166 1.689 1.378 2.274 0.837 RESID 12 (R): -3.480 0.137 -0.877 0.978 0.042 -1.337 RESID 13 (G): 4.635 ----- -0.428 -1.425 ----- 0.894 RESID 14 (V): -2.578 -0.609 0.440 2.421 0.242 -0.456 RESID 15 (D): 0.768 -0.494 -0.962 0.361 -0.710 -0.132 RESID 16 (G): 1.601 ----- -1.773 1.887 ----- -0.071 RESID 17 (K): -1.538 -0.375 -2.325 -1.211 0.513 -0.499 RESID 18 (Y): -0.963 -0.143 -0.746 -1.925 -1.334 -0.453 RESID 19 (K): -2.290 0.378 1.770 0.534 0.213 0.206 RESID 20 (C): 6.382 -0.064 2.258 1.698 4.129 0.860 RESID 21 (P): ----- 0.026 -0.018 -0.076 0.731 ----- RESID 22 (K): 1.053 -0.125 -1.069 0.145 0.903 0.143 RESID 23 (C): 1.297 0.025 0.025 -0.515 2.187 -0.458 RESID 24 (G): 2.991 ----- -0.711 1.253 ----- -0.472 RESID 25 (V): 3.007 0.045 -0.327 1.347 -1.188 1.134 RESID 26 (R): 0.331 0.573 1.686 -0.271 -1.984 0.005 RESID 27 (Y): -0.811 1.637 -0.746 1.239 2.078 0.323 RESID 28 (C): 2.539 -0.068 1.036 0.679 7.034 0.427 RESID 29 (S): 2.033 0.972 4.681 0.368 0.659 0.131 RESID 30 (L): ----- -0.101 0.766 0.148 -0.409 -1.548 RESID 31 (K): -1.144 -0.160 1.258 0.865 0.675 -0.093 RESID 32 (C): 1.684 -0.515 -0.392 5.850 2.799 -0.551 RESID 33 (Y): -5.351 -0.226 2.438 2.364 1.124 0.200 RESID 34 (K): -3.102 -0.423 -0.312 0.507 0.981 0.140 RESID 35 (D): 0.885 -0.430 0.605 0.942 -2.708 -0.615 RESID 36 (A): 3.439 -1.022 1.086 1.888 -0.186 -0.544 RESID 37 (A): -5.521 -0.348 0.317 -0.308 -1.084 -0.943 RESID 38 (K): -2.846 -0.205 -1.179 -0.663 2.527 -1.871 RESID 39 (H): 0.334 0.276 -1.947 -3.033 -1.724 0.541 RESID 40 (V): -3.251 -0.461 0.073 -0.135 0.948 -0.294 RESID 41 (H): -1.447 0.126 0.064 -2.147 0.213 -0.063 RESID 42 (K): -2.851 ----- 0.502 0.194 -0.053 0.268 RESID 43 (E): 2.058 -0.389 0.633 1.098 -1.095 0.042 RESID 44 (S): -2.216 -0.316 0.293 -0.495 0.685 -0.249 RESID 45 (E): 1.172 -0.375 -0.434 0.206 1.517 -0.653 DATA CS_STAT_INFO N RMS: 2.757 ppm Count: 41 Average Difference: -0.172 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.508 ppm Count: 48 Average Difference: 0.163 +/- 0.486 ppm DATA CS_STAT_INFO C RMS: 1.319 ppm Count: 44 Average Difference: -0.293 +/- 1.301 ppm DATA CS_STAT_INFO CA RMS: 1.796 ppm Count: 46 Average Difference: -0.425 +/- 1.764 ppm DATA CS_STAT_INFO CB RMS: 1.996 ppm Count: 41 Average Difference: -0.527 +/- 1.949 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 42 Average Difference: 0.084 +/- 0.673 ppm