For BMRB entry 25913: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.525 4.525 4.850 -0.325 RESID 0 (S): C 174.776 174.776 174.260 0.516 RESID 0 (S): CA 58.364 58.364 58.736 -0.372 RESID 0 (S): CB 64.049 64.049 64.258 -0.209 RESID 1 (M): N 123.174 123.174 120.596 2.578 RESID 1 (M): HA 4.486 4.486 4.451 0.035 RESID 1 (M): C 176.177 176.177 176.274 -0.097 RESID 1 (M): CA 55.804 55.804 56.379 -0.575 RESID 1 (M): CB 32.941 32.941 33.135 -0.194 RESID 1 (M): H 8.592 8.592 7.586 1.006 RESID 2 (A): N 125.785 125.785 125.427 0.358 RESID 2 (A): HA 4.293 4.293 3.998 0.295 RESID 2 (A): C 177.812 177.812 177.969 -0.157 RESID 2 (A): CA 52.809 52.809 52.357 0.452 RESID 2 (A): CB 19.224 19.224 17.465 1.759 RESID 2 (A): H 8.337 8.337 8.950 -0.613 RESID 3 (E): N 120.731 120.731 117.468 3.263 RESID 3 (E): HA 4.256 4.256 3.857 0.399 RESID 3 (E): C 176.186 176.186 175.901 0.285 RESID 3 (E): CA 56.377 56.377 58.918 -2.541 RESID 3 (E): CB 30.549 30.549 29.327 1.222 RESID 3 (E): H 8.274 8.274 8.451 -0.177 RESID 4 (A): N 125.716 125.716 119.613 6.103 RESID 4 (A): HA 4.345 4.345 3.969 0.376 RESID 4 (A): C 177.530 177.530 177.748 -0.218 RESID 4 (A): CA 52.413 52.413 52.652 -0.239 RESID 4 (A): CB 19.466 19.466 17.975 1.491 RESID 4 (A): H 8.271 8.271 7.998 0.273 RESID 5 (S): N 117.161 117.161 115.096 2.065 RESID 5 (S): HA 4.724 4.724 4.421 0.303 RESID 5 (S): C 172.661 172.661 174.705 -2.044 RESID 5 (S): CA 56.354 56.354 61.653 -5.299 RESID 5 (S): CB 63.442 63.442 61.929 1.513 RESID 5 (S): H 8.259 8.259 8.555 -0.296 RESID 6 (P): HA 4.414 4.414 4.764 -0.350 RESID 6 (P): C 176.523 176.523 175.752 0.771 RESID 6 (P): CA 63.385 63.385 62.296 1.089 RESID 6 (P): CB 32.187 32.187 29.491 2.696 RESID 7 (H): N 120.170 120.170 120.113 0.057 RESID 7 (H): HA 4.980 4.980 5.132 -0.152 RESID 7 (H): C 172.577 172.577 174.264 -1.687 RESID 7 (H): CA 53.492 53.492 53.940 -0.448 RESID 7 (H): CB 29.133 29.133 29.296 -0.163 RESID 7 (H): H 8.489 8.489 8.358 0.131 RESID 8 (P): HA 4.546 4.546 4.359 0.187 RESID 8 (P): C 177.382 177.382 175.953 1.429 RESID 8 (P): CA 63.443 63.443 62.924 0.519 RESID 8 (P): CB 32.377 32.377 32.455 -0.078 RESID 9 (G): N 110.263 110.263 106.500 3.763 RESID 9 (G): C 172.859 172.859 173.351 -0.492 RESID 9 (G): CA 45.211 45.211 45.823 -0.612 RESID 9 (G): H 8.635 8.635 8.768 -0.133 RESID 10 (R): N 121.025 121.025 123.257 -2.232 RESID 10 (R): HA 4.782 4.782 4.495 0.287 RESID 10 (R): C 175.125 175.125 174.802 0.323 RESID 10 (R): CA 55.356 55.356 56.474 -1.118 RESID 10 (R): CB 32.982 32.982 28.792 4.190 RESID 10 (R): H 8.229 8.229 7.915 0.314 RESID 11 (Y): N 121.353 121.353 123.913 -2.560 RESID 11 (Y): HA 5.328 5.328 5.758 -0.430 RESID 11 (Y): C 174.229 174.229 174.930 -0.701 RESID 11 (Y): CA 57.049 57.049 56.032 1.017 RESID 11 (Y): CB 43.051 43.051 43.095 -0.044 RESID 11 (Y): H 8.692 8.692 9.279 -0.587 RESID 12 (F): N 122.456 122.456 122.280 0.176 RESID 12 (F): HA 4.884 4.884 5.327 -0.443 RESID 12 (F): C 174.224 174.224 174.843 -0.619 RESID 12 (F): CA 57.019 57.019 56.419 0.600 RESID 12 (F): CB 44.078 44.078 41.979 2.099 RESID 12 (F): H 9.415 9.415 9.070 0.345 RESID 13 (C): N 128.438 128.438 128.508 -0.070 RESID 13 (C): HA 4.653 4.653 5.034 -0.381 RESID 13 (C): C 176.686 176.686 175.422 1.264 RESID 13 (C): CA 58.328 58.328 57.538 0.790 RESID 13 (C): CB 31.220 31.220 28.037 3.183 RESID 13 (C): H 7.942 7.942 8.842 -0.900 RESID 14 (H): N 126.467 126.467 125.948 0.519 RESID 14 (H): HA 4.323 4.323 4.529 -0.206 RESID 14 (H): C 175.452 175.452 176.348 -0.896 RESID 14 (H): CA 58.736 58.736 58.510 0.226 RESID 14 (H): CB 29.191 29.191 30.610 -1.419 RESID 14 (H): H 8.971 8.971 9.480 -0.509 RESID 15 (C): N 123.882 123.882 118.778 5.104 RESID 15 (C): HA 4.442 4.442 4.284 0.158 RESID 15 (C): C 176.939 176.939 176.187 0.752 RESID 15 (C): CA 61.704 61.704 61.040 0.664 RESID 15 (C): CB 28.341 28.341 28.165 0.176 RESID 15 (C): H 9.195 9.195 8.268 0.927 RESID 16 (C): N 124.898 124.898 120.637 4.261 RESID 16 (C): HA 3.998 3.998 4.462 -0.464 RESID 16 (C): C 175.557 175.557 174.730 0.827 RESID 16 (C): CB 30.961 30.961 27.265 3.696 RESID 16 (C): H 9.794 9.794 7.960 1.834 RESID 17 (S): N 114.055 114.055 113.331 0.724 RESID 17 (S): HA 3.755 3.755 4.093 -0.338 RESID 17 (S): C 173.790 173.790 173.311 0.479 RESID 17 (S): CA 58.868 58.868 59.339 -0.471 RESID 17 (S): CB 61.703 61.703 60.583 1.120 RESID 17 (S): H 7.950 7.950 8.039 -0.089 RESID 18 (V): N 111.916 111.916 112.840 -0.924 RESID 18 (V): HA 4.458 4.458 4.296 0.162 RESID 18 (V): C 173.765 173.765 173.509 0.256 RESID 18 (V): CA 59.032 59.032 59.324 -0.292 RESID 18 (V): CB 36.667 36.667 35.362 1.305 RESID 18 (V): H 6.438 6.438 7.045 -0.607 RESID 19 (E): N 123.431 123.431 122.508 0.923 RESID 19 (E): HA 5.023 5.023 5.070 -0.047 RESID 19 (E): C 176.506 176.506 175.963 0.543 RESID 19 (E): CA 56.818 56.818 56.258 0.560 RESID 19 (E): CB 30.165 30.165 30.710 -0.545 RESID 19 (E): H 8.346 8.346 8.320 0.026 RESID 20 (I): N 117.751 117.751 121.732 -3.981 RESID 20 (I): HA 4.741 4.741 4.629 0.112 RESID 20 (I): C 175.511 175.511 173.909 1.602 RESID 20 (I): CA 58.945 58.945 59.526 -0.581 RESID 20 (I): CB 44.667 44.667 41.899 2.768 RESID 20 (I): H 8.537 8.537 9.033 -0.496 RESID 21 (V): N 124.220 124.220 122.166 2.054 RESID 21 (V): HA 4.586 4.586 5.051 -0.465 RESID 21 (V): C 174.640 174.640 174.174 0.466 RESID 21 (V): CA 59.718 59.718 57.865 1.853 RESID 21 (V): CB 32.503 32.503 33.019 -0.516 RESID 21 (V): H 8.203 8.203 8.304 -0.101 RESID 22 (P): HA 4.059 4.059 4.605 -0.546 RESID 22 (P): C 175.352 175.352 176.129 -0.777 RESID 22 (P): CA 62.661 62.661 62.457 0.204 RESID 22 (P): CB 32.014 32.014 32.459 -0.445 RESID 23 (R): N 121.370 121.370 122.842 -1.472 RESID 23 (R): HA 4.255 4.255 4.195 0.060 RESID 23 (R): C 175.759 175.759 176.682 -0.923 RESID 23 (R): CA 56.052 56.052 56.120 -0.068 RESID 23 (R): CB 30.886 30.886 29.186 1.700 RESID 23 (R): H 8.635 8.635 8.067 0.568 RESID 24 (L): N 127.914 127.914 127.365 0.549 RESID 24 (L): HA 4.173 4.173 3.703 0.470 RESID 24 (L): C 175.774 175.774 175.917 -0.143 RESID 24 (L): CA 52.938 52.938 58.445 -5.507 RESID 24 (L): CB 41.420 41.420 39.233 2.187 RESID 24 (L): H 8.521 8.521 8.604 -0.083 RESID 25 (P): HA 4.340 4.340 4.194 0.146 RESID 25 (P): C 176.386 176.386 176.946 -0.560 RESID 25 (P): CA 63.667 63.667 64.434 -0.767 RESID 25 (P): CB 34.676 34.676 31.750 2.926 RESID 26 (D): N 122.078 122.078 115.630 6.448 RESID 26 (D): HA 4.387 4.387 4.672 -0.285 RESID 26 (D): C 175.321 175.321 176.145 -0.824 RESID 26 (D): CA 56.355 56.355 54.353 2.002 RESID 26 (D): CB 41.066 41.066 43.321 -2.255 RESID 26 (D): H 8.752 8.752 7.763 0.989 RESID 27 (Y): N 117.607 117.607 117.652 -0.045 RESID 27 (Y): HA 3.449 3.449 4.005 -0.556 RESID 27 (Y): C 173.074 173.074 174.303 -1.229 RESID 27 (Y): CA 60.437 60.437 59.460 0.977 RESID 27 (Y): CB 35.060 35.060 35.843 -0.783 RESID 27 (Y): H 8.666 8.666 8.253 0.413 RESID 28 (I): N 111.804 111.804 112.544 -0.740 RESID 28 (I): HA 4.775 4.775 4.495 0.280 RESID 28 (I): C 175.083 175.083 174.339 0.744 RESID 28 (I): CA 57.569 57.569 58.043 -0.474 RESID 28 (I): CB 42.107 42.107 41.472 0.635 RESID 28 (I): H 6.761 6.761 7.304 -0.543 RESID 29 (C): N 126.875 126.875 118.639 8.236 RESID 29 (C): HA 4.408 4.408 4.776 -0.368 RESID 29 (C): C 175.932 175.932 175.102 0.830 RESID 29 (C): CA 56.402 56.402 55.672 0.730 RESID 29 (C): CB 32.214 32.214 28.080 4.134 RESID 29 (C): H 8.783 8.783 8.699 0.084 RESID 30 (P): HA 4.382 4.382 4.442 -0.060 RESID 30 (P): C 176.824 176.824 177.336 -0.512 RESID 30 (P): CA 64.040 64.040 64.454 -0.414 RESID 30 (P): CB 32.344 32.344 31.903 0.441 RESID 31 (R): N 124.131 124.131 117.389 6.742 RESID 31 (R): HA 4.301 4.301 4.459 -0.158 RESID 31 (R): C 177.721 177.721 177.186 0.535 RESID 31 (R): CA 58.190 58.190 57.721 0.469 RESID 31 (R): CB 31.682 31.682 31.011 0.671 RESID 31 (R): H 9.604 9.604 7.685 1.919 RESID 32 (C): N 119.758 119.758 114.155 5.603 RESID 32 (C): HA 4.839 4.839 4.849 -0.010 RESID 32 (C): C 176.450 176.450 174.430 2.020 RESID 32 (C): CA 58.710 58.710 57.626 1.084 RESID 32 (C): CB 33.230 33.230 29.364 3.866 RESID 32 (C): H 8.549 8.549 7.770 0.779 RESID 33 (E): N 118.109 118.109 119.835 -1.726 RESID 33 (E): HA 4.078 4.078 4.080 -0.002 RESID 33 (E): C 174.739 174.739 176.042 -1.303 RESID 33 (E): CA 58.518 58.518 57.447 1.071 RESID 33 (E): CB 26.692 26.692 27.346 -0.654 RESID 33 (E): H 7.868 7.868 8.133 -0.265 RESID 34 (S): N 117.224 117.224 114.961 2.263 RESID 34 (S): HA 4.437 4.437 4.521 -0.084 RESID 34 (S): C 175.392 175.392 175.600 -0.208 RESID 34 (S): CA 59.277 59.277 59.546 -0.269 RESID 34 (S): CB 65.429 65.429 64.374 1.055 RESID 34 (S): H 8.786 8.786 8.018 0.768 RESID 35 (G): N 111.095 111.095 107.555 3.540 RESID 35 (G): C 175.730 175.730 174.363 1.367 RESID 35 (G): CA 45.241 45.241 44.686 0.555 RESID 35 (G): H 8.511 8.511 8.537 -0.026 RESID 36 (F): N 126.409 126.409 125.145 1.264 RESID 36 (F): HA 5.151 5.151 4.387 0.764 RESID 36 (F): C 174.098 174.098 174.706 -0.608 RESID 36 (F): CA 55.269 55.269 59.038 -3.769 RESID 36 (F): CB 36.027 36.027 37.521 -1.494 RESID 36 (F): H 8.850 8.850 7.680 1.170 RESID 37 (I): N 117.377 117.377 115.720 1.657 RESID 37 (I): HA 5.356 5.356 5.349 0.007 RESID 37 (I): C 175.508 175.508 174.806 0.702 RESID 37 (I): CA 58.687 58.687 58.651 0.036 RESID 37 (I): CB 41.148 41.148 42.596 -1.448 RESID 37 (I): H 7.972 7.972 7.827 0.145 RESID 38 (E): N 124.869 124.869 122.841 2.028 RESID 38 (E): HA 4.885 4.885 4.571 0.314 RESID 38 (E): C 174.300 174.300 175.282 -0.982 RESID 38 (E): CA 54.656 54.656 54.900 -0.244 RESID 38 (E): CB 34.589 34.589 32.273 2.316 RESID 38 (E): H 9.131 9.131 8.760 0.371 RESID 39 (E): N 127.840 127.840 127.119 0.721 RESID 39 (E): HA 3.848 3.848 3.199 0.649 RESID 39 (E): C 175.507 175.507 175.518 -0.011 RESID 39 (E): CA 56.505 56.505 55.643 0.862 RESID 39 (E): CB 30.249 30.249 28.846 1.403 RESID 39 (E): H 8.844 8.844 8.653 0.191 N HA C CA CB H RESID 1 (M): 2.578 0.035 -0.097 -0.575 -0.194 1.006 RESID 2 (A): 0.358 0.295 -0.157 0.452 1.759 -0.613 RESID 3 (E): 3.263 0.399 0.285 -2.541 1.222 -0.177 RESID 4 (A): 6.103 0.376 -0.218 -0.239 1.491 0.273 RESID 5 (S): 2.065 0.303 -2.044 -5.299 1.513 -0.296 RESID 6 (P): ----- -0.350 0.771 1.089 2.696 ----- RESID 7 (H): 0.057 -0.152 -1.687 -0.448 -0.163 0.131 RESID 8 (P): ----- 0.187 1.429 0.519 -0.078 ----- RESID 9 (G): 3.763 ----- -0.492 -0.612 ----- -0.133 RESID 10 (R): -2.232 0.287 0.323 -1.118 4.190 0.314 RESID 11 (Y): -2.560 -0.430 -0.701 1.017 -0.044 -0.587 RESID 12 (F): 0.176 -0.443 -0.619 0.600 2.099 0.345 RESID 13 (C): -0.070 -0.381 1.264 0.790 3.183 -0.900 RESID 14 (H): 0.519 -0.206 -0.896 0.226 -1.419 -0.509 RESID 15 (C): 5.104 0.158 0.752 0.664 0.176 0.927 RESID 16 (C): 4.261 -0.464 0.827 ----- 3.696 1.834 RESID 17 (S): 0.724 -0.338 0.479 -0.471 1.120 -0.089 RESID 18 (V): -0.924 0.162 0.256 -0.292 1.305 -0.607 RESID 19 (E): 0.923 -0.047 0.543 0.560 -0.545 0.026 RESID 20 (I): -3.981 0.112 1.602 -0.581 2.768 -0.496 RESID 21 (V): 2.054 -0.465 0.466 1.853 -0.516 -0.101 RESID 22 (P): ----- -0.546 -0.777 0.204 -0.445 ----- RESID 23 (R): -1.472 0.060 -0.923 -0.068 1.700 0.568 RESID 24 (L): 0.549 0.470 -0.143 -5.507 2.187 -0.083 RESID 25 (P): ----- 0.146 -0.560 -0.767 2.926 ----- RESID 26 (D): 6.448 -0.285 -0.824 2.002 -2.255 0.989 RESID 27 (Y): -0.045 -0.556 -1.229 0.977 -0.783 0.413 RESID 28 (I): -0.740 0.280 0.744 -0.474 0.635 -0.543 RESID 29 (C): 8.236 -0.368 0.830 0.730 4.134 0.084 RESID 30 (P): ----- -0.060 -0.512 -0.414 0.441 ----- RESID 31 (R): 6.742 -0.158 0.535 0.469 0.671 1.919 RESID 32 (C): 5.603 -0.010 2.020 1.084 3.866 0.779 RESID 33 (E): -1.726 -0.002 -1.303 1.071 -0.654 -0.265 RESID 34 (S): 2.263 -0.084 -0.208 -0.269 1.055 0.768 RESID 35 (G): 3.540 ----- 1.367 0.555 ----- -0.026 RESID 36 (F): 1.264 0.764 -0.608 -3.769 -1.494 1.170 RESID 37 (I): 1.657 0.007 0.702 0.036 -1.448 0.145 RESID 38 (E): 2.028 0.314 -0.982 -0.244 2.316 0.371 RESID 39 (E): 0.721 0.649 -0.011 0.862 1.403 0.191 DATA CS_STAT_INFO N RMS: 3.300 ppm Count: 34 Average Difference: -1.684 +/- 2.881 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 42 Average Difference: 0.001 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.917 ppm Count: 40 Average Difference: -0.018 +/- 0.928 ppm DATA CS_STAT_INFO CA RMS: 1.603 ppm Count: 39 Average Difference: 0.213 +/- 1.610 ppm DATA CS_STAT_INFO CB RMS: 1.946 ppm Count: 38 Average Difference: -1.008 +/- 1.687 ppm DATA CS_STAT_INFO HN RMS: 0.694 ppm Count: 34 Average Difference: -0.201 +/- 0.675 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.525 4.525 4.599 -0.074 RESID 0 (S): C 174.776 174.776 174.278 0.498 RESID 0 (S): CA 58.364 58.364 58.285 0.079 RESID 0 (S): CB 64.049 64.049 63.804 0.245 RESID 1 (M): N 123.174 123.174 119.457 3.717 RESID 1 (M): HA 4.486 4.486 4.139 0.347 RESID 1 (M): C 176.177 176.177 175.344 0.833 RESID 1 (M): CA 55.804 55.804 56.158 -0.354 RESID 1 (M): CB 32.941 32.941 30.981 1.960 RESID 1 (M): H 8.592 8.592 8.728 -0.136 RESID 2 (A): N 125.785 125.785 120.779 5.006 RESID 2 (A): HA 4.293 4.293 4.471 -0.178 RESID 2 (A): C 177.812 177.812 177.812 0.000 RESID 2 (A): CA 52.809 52.809 53.887 -1.078 RESID 2 (A): CB 19.224 19.224 19.597 -0.373 RESID 2 (A): H 8.337 8.337 7.987 0.350 RESID 3 (E): N 120.731 120.731 118.511 2.220 RESID 3 (E): HA 4.256 4.256 4.323 -0.067 RESID 3 (E): C 176.186 176.186 176.680 -0.494 RESID 3 (E): CA 56.377 56.377 56.369 0.008 RESID 3 (E): CB 30.549 30.549 28.834 1.715 RESID 3 (E): H 8.274 8.274 8.607 -0.333 RESID 4 (A): N 125.716 125.716 124.242 1.474 RESID 4 (A): HA 4.345 4.345 4.326 0.019 RESID 4 (A): C 177.530 177.530 176.849 0.681 RESID 4 (A): CA 52.413 52.413 52.697 -0.284 RESID 4 (A): CB 19.466 19.466 18.205 1.261 RESID 4 (A): H 8.271 8.271 7.821 0.450 RESID 5 (S): N 117.161 117.161 116.798 0.363 RESID 5 (S): HA 4.724 4.724 4.314 0.410 RESID 5 (S): C 172.661 172.661 172.018 0.643 RESID 5 (S): CA 56.354 56.354 57.919 -1.565 RESID 5 (S): CB 63.442 63.442 62.072 1.370 RESID 5 (S): H 8.259 8.259 8.565 -0.306 RESID 6 (P): HA 4.414 4.414 4.257 0.157 RESID 6 (P): C 176.523 176.523 176.338 0.185 RESID 6 (P): CA 63.385 63.385 63.502 -0.117 RESID 6 (P): CB 32.187 32.187 32.165 0.022 RESID 7 (H): N 120.170 120.170 123.064 -2.894 RESID 7 (H): HA 4.980 4.980 4.961 0.019 RESID 7 (H): C 172.577 172.577 173.578 -1.001 RESID 7 (H): CA 53.492 53.492 53.574 -0.082 RESID 7 (H): CB 29.133 29.133 30.498 -1.365 RESID 7 (H): H 8.489 8.489 8.088 0.401 RESID 8 (P): HA 4.546 4.546 4.731 -0.185 RESID 8 (P): C 177.382 177.382 176.305 1.077 RESID 8 (P): CA 63.443 63.443 62.971 0.472 RESID 8 (P): CB 32.377 32.377 32.893 -0.516 RESID 9 (G): N 110.263 110.263 108.250 2.013 RESID 9 (G): C 172.859 172.859 173.388 -0.529 RESID 9 (G): CA 45.211 45.211 46.376 -1.165 RESID 9 (G): H 8.635 8.635 9.000 -0.365 RESID 10 (R): N 121.025 121.025 122.795 -1.770 RESID 10 (R): HA 4.782 4.782 4.835 -0.053 RESID 10 (R): C 175.125 175.125 174.726 0.399 RESID 10 (R): CA 55.356 55.356 55.814 -0.458 RESID 10 (R): CB 32.982 32.982 29.500 3.482 RESID 10 (R): H 8.229 8.229 7.977 0.252 RESID 11 (Y): N 121.353 121.353 123.868 -2.515 RESID 11 (Y): HA 5.328 5.328 5.647 -0.319 RESID 11 (Y): C 174.229 174.229 174.656 -0.427 RESID 11 (Y): CA 57.049 57.049 56.084 0.965 RESID 11 (Y): CB 43.051 43.051 43.404 -0.353 RESID 11 (Y): H 8.692 8.692 9.381 -0.689 RESID 12 (F): N 122.456 122.456 122.541 -0.085 RESID 12 (F): HA 4.884 4.884 5.336 -0.452 RESID 12 (F): C 174.224 174.224 174.935 -0.711 RESID 12 (F): CA 57.019 57.019 56.353 0.666 RESID 12 (F): CB 44.078 44.078 41.797 2.281 RESID 12 (F): H 9.415 9.415 9.140 0.275 RESID 13 (C): N 128.438 128.438 128.575 -0.137 RESID 13 (C): HA 4.653 4.653 4.976 -0.323 RESID 13 (C): C 176.686 176.686 175.218 1.468 RESID 13 (C): CA 58.328 58.328 57.754 0.574 RESID 13 (C): CB 31.220 31.220 28.062 3.158 RESID 13 (C): H 7.942 7.942 9.002 -1.060 RESID 14 (H): N 126.467 126.467 126.126 0.341 RESID 14 (H): HA 4.323 4.323 4.676 -0.353 RESID 14 (H): C 175.452 175.452 176.003 -0.551 RESID 14 (H): CA 58.736 58.736 57.657 1.079 RESID 14 (H): CB 29.191 29.191 30.676 -1.485 RESID 14 (H): H 8.971 8.971 9.513 -0.542 RESID 15 (C): N 123.882 123.882 117.635 6.247 RESID 15 (C): HA 4.442 4.442 4.409 0.033 RESID 15 (C): C 176.939 176.939 175.717 1.222 RESID 15 (C): CA 61.704 61.704 61.433 0.271 RESID 15 (C): CB 28.341 28.341 28.525 -0.184 RESID 15 (C): H 9.195 9.195 8.238 0.957 RESID 16 (C): N 124.898 124.898 119.482 5.416 RESID 16 (C): HA 3.998 3.998 4.580 -0.582 RESID 16 (C): C 175.557 175.557 174.550 1.007 RESID 16 (C): CB 30.961 30.961 27.820 3.141 RESID 16 (C): H 9.794 9.794 7.952 1.842 RESID 17 (S): N 114.055 114.055 114.137 -0.082 RESID 17 (S): HA 3.755 3.755 4.128 -0.373 RESID 17 (S): C 173.790 173.790 173.279 0.511 RESID 17 (S): CA 58.868 58.868 59.449 -0.581 RESID 17 (S): CB 61.703 61.703 60.581 1.122 RESID 17 (S): H 7.950 7.950 8.124 -0.174 RESID 18 (V): N 111.916 111.916 112.672 -0.756 RESID 18 (V): HA 4.458 4.458 4.263 0.195 RESID 18 (V): C 173.765 173.765 173.405 0.360 RESID 18 (V): CA 59.032 59.032 59.421 -0.389 RESID 18 (V): CB 36.667 36.667 35.508 1.159 RESID 18 (V): H 6.438 6.438 7.083 -0.645 RESID 19 (E): N 123.431 123.431 122.078 1.353 RESID 19 (E): HA 5.023 5.023 5.149 -0.126 RESID 19 (E): C 176.506 176.506 175.797 0.709 RESID 19 (E): CA 56.818 56.818 56.025 0.793 RESID 19 (E): CB 30.165 30.165 30.577 -0.412 RESID 19 (E): H 8.346 8.346 8.329 0.017 RESID 20 (I): N 117.751 117.751 120.620 -2.869 RESID 20 (I): HA 4.741 4.741 4.716 0.025 RESID 20 (I): C 175.511 175.511 174.029 1.482 RESID 20 (I): CA 58.945 58.945 59.361 -0.416 RESID 20 (I): CB 44.667 44.667 41.517 3.150 RESID 20 (I): H 8.537 8.537 8.895 -0.358 RESID 21 (V): N 124.220 124.220 122.231 1.989 RESID 21 (V): HA 4.586 4.586 5.188 -0.602 RESID 21 (V): C 174.640 174.640 174.137 0.503 RESID 21 (V): CA 59.718 59.718 57.820 1.898 RESID 21 (V): CB 32.503 32.503 32.675 -0.172 RESID 21 (V): H 8.203 8.203 8.376 -0.173 RESID 22 (P): HA 4.059 4.059 4.649 -0.590 RESID 22 (P): C 175.352 175.352 176.118 -0.766 RESID 22 (P): CA 62.661 62.661 62.693 -0.032 RESID 22 (P): CB 32.014 32.014 32.331 -0.317 RESID 23 (R): N 121.370 121.370 122.467 -1.097 RESID 23 (R): HA 4.255 4.255 4.224 0.031 RESID 23 (R): C 175.759 175.759 176.691 -0.932 RESID 23 (R): CA 56.052 56.052 56.030 0.022 RESID 23 (R): CB 30.886 30.886 29.226 1.660 RESID 23 (R): H 8.635 8.635 8.101 0.534 RESID 24 (L): N 127.914 127.914 127.183 0.731 RESID 24 (L): HA 4.173 4.173 3.786 0.387 RESID 24 (L): C 175.774 175.774 176.001 -0.227 RESID 24 (L): CA 52.938 52.938 58.573 -5.635 RESID 24 (L): CB 41.420 41.420 39.161 2.259 RESID 24 (L): H 8.521 8.521 8.692 -0.171 RESID 25 (P): HA 4.340 4.340 4.159 0.181 RESID 25 (P): C 176.386 176.386 177.078 -0.692 RESID 25 (P): CA 63.667 63.667 64.524 -0.857 RESID 25 (P): CB 34.676 34.676 31.737 2.939 RESID 26 (D): N 122.078 122.078 114.403 7.675 RESID 26 (D): HA 4.387 4.387 4.662 -0.275 RESID 26 (D): C 175.321 175.321 175.939 -0.618 RESID 26 (D): CA 56.355 56.355 54.426 1.929 RESID 26 (D): CB 41.066 41.066 42.983 -1.917 RESID 26 (D): H 8.752 8.752 7.712 1.040 RESID 27 (Y): N 117.607 117.607 118.002 -0.395 RESID 27 (Y): HA 3.449 3.449 3.954 -0.505 RESID 27 (Y): C 173.074 173.074 174.375 -1.301 RESID 27 (Y): CA 60.437 60.437 59.316 1.121 RESID 27 (Y): CB 35.060 35.060 35.621 -0.561 RESID 27 (Y): H 8.666 8.666 8.086 0.580 RESID 28 (I): N 111.804 111.804 112.502 -0.698 RESID 28 (I): HA 4.775 4.775 4.518 0.257 RESID 28 (I): C 175.083 175.083 174.742 0.341 RESID 28 (I): CA 57.569 57.569 58.656 -1.087 RESID 28 (I): CB 42.107 42.107 40.970 1.137 RESID 28 (I): H 6.761 6.761 7.252 -0.491 RESID 29 (C): N 126.875 126.875 118.827 8.048 RESID 29 (C): HA 4.408 4.408 4.755 -0.347 RESID 29 (C): C 175.932 175.932 175.004 0.928 RESID 29 (C): CA 56.402 56.402 55.887 0.515 RESID 29 (C): CB 32.214 32.214 27.994 4.220 RESID 29 (C): H 8.783 8.783 8.715 0.068 RESID 30 (P): HA 4.382 4.382 4.486 -0.104 RESID 30 (P): C 176.824 176.824 177.310 -0.486 RESID 30 (P): CA 64.040 64.040 64.320 -0.280 RESID 30 (P): CB 32.344 32.344 31.873 0.471 RESID 31 (R): N 124.131 124.131 117.587 6.544 RESID 31 (R): HA 4.301 4.301 4.462 -0.161 RESID 31 (R): C 177.721 177.721 177.132 0.589 RESID 31 (R): CA 58.190 58.190 57.804 0.386 RESID 31 (R): CB 31.682 31.682 31.121 0.561 RESID 31 (R): H 9.604 9.604 7.676 1.928 RESID 32 (C): N 119.758 119.758 114.060 5.698 RESID 32 (C): HA 4.839 4.839 4.838 0.001 RESID 32 (C): C 176.450 176.450 174.470 1.980 RESID 32 (C): CA 58.710 58.710 57.628 1.082 RESID 32 (C): CB 33.230 33.230 29.395 3.835 RESID 32 (C): H 8.549 8.549 7.764 0.785 RESID 33 (E): N 118.109 118.109 120.023 -1.914 RESID 33 (E): HA 4.078 4.078 4.047 0.031 RESID 33 (E): C 174.739 174.739 176.045 -1.306 RESID 33 (E): CA 58.518 58.518 57.516 1.002 RESID 33 (E): CB 26.692 26.692 27.064 -0.372 RESID 33 (E): H 7.868 7.868 8.167 -0.299 RESID 34 (S): N 117.224 117.224 114.820 2.404 RESID 34 (S): HA 4.437 4.437 4.500 -0.063 RESID 34 (S): C 175.392 175.392 175.474 -0.082 RESID 34 (S): CA 59.277 59.277 59.517 -0.240 RESID 34 (S): CB 65.429 65.429 64.393 1.036 RESID 34 (S): H 8.786 8.786 8.063 0.723 RESID 35 (G): N 111.095 111.095 108.104 2.991 RESID 35 (G): C 175.730 175.730 174.345 1.385 RESID 35 (G): CA 45.241 45.241 44.620 0.621 RESID 35 (G): H 8.511 8.511 8.444 0.067 RESID 36 (F): N 126.409 126.409 125.185 1.224 RESID 36 (F): HA 5.151 5.151 4.427 0.724 RESID 36 (F): C 174.098 174.098 174.706 -0.608 RESID 36 (F): CA 55.269 55.269 59.112 -3.843 RESID 36 (F): CB 36.027 36.027 37.550 -1.522 RESID 36 (F): H 8.850 8.850 7.673 1.177 RESID 37 (I): N 117.377 117.377 115.787 1.590 RESID 37 (I): HA 5.356 5.356 5.362 -0.006 RESID 37 (I): C 175.508 175.508 174.821 0.687 RESID 37 (I): CA 58.687 58.687 58.692 -0.005 RESID 37 (I): CB 41.148 41.148 42.538 -1.390 RESID 37 (I): H 7.972 7.972 7.918 0.054 RESID 38 (E): N 124.869 124.869 123.286 1.583 RESID 38 (E): HA 4.885 4.885 4.550 0.335 RESID 38 (E): C 174.300 174.300 175.410 -1.110 RESID 38 (E): CA 54.656 54.656 54.885 -0.229 RESID 38 (E): CB 34.589 34.589 32.059 2.530 RESID 38 (E): H 9.131 9.131 8.837 0.294 RESID 39 (E): N 127.840 127.840 127.452 0.388 RESID 39 (E): HA 3.848 3.848 3.096 0.752 RESID 39 (E): C 175.507 175.507 175.675 -0.168 RESID 39 (E): CA 56.505 56.505 55.847 0.658 RESID 39 (E): CB 30.249 30.249 28.641 1.608 RESID 39 (E): H 8.844 8.844 8.665 0.179 N HA C CA CB H RESID 1 (M): 3.717 0.347 0.833 -0.354 1.960 -0.136 RESID 2 (A): 5.006 -0.178 0.000 -1.078 -0.373 0.350 RESID 3 (E): 2.220 -0.067 -0.494 0.008 1.715 -0.333 RESID 4 (A): 1.474 0.019 0.681 -0.284 1.261 0.450 RESID 5 (S): 0.363 0.410 0.643 -1.565 1.370 -0.306 RESID 6 (P): ----- 0.157 0.185 -0.117 0.022 ----- RESID 7 (H): -2.894 0.019 -1.001 -0.082 -1.365 0.401 RESID 8 (P): ----- -0.185 1.077 0.472 -0.516 ----- RESID 9 (G): 2.013 ----- -0.529 -1.165 ----- -0.365 RESID 10 (R): -1.770 -0.053 0.399 -0.458 3.482 0.252 RESID 11 (Y): -2.515 -0.319 -0.427 0.965 -0.353 -0.689 RESID 12 (F): -0.085 -0.452 -0.711 0.666 2.281 0.275 RESID 13 (C): -0.137 -0.323 1.468 0.574 3.158 -1.060 RESID 14 (H): 0.341 -0.353 -0.551 1.079 -1.485 -0.542 RESID 15 (C): 6.247 0.033 1.222 0.271 -0.184 0.957 RESID 16 (C): 5.416 -0.582 1.007 ----- 3.141 1.842 RESID 17 (S): -0.082 -0.373 0.511 -0.581 1.122 -0.174 RESID 18 (V): -0.756 0.195 0.360 -0.389 1.159 -0.645 RESID 19 (E): 1.353 -0.126 0.709 0.793 -0.412 0.017 RESID 20 (I): -2.869 0.025 1.482 -0.416 3.150 -0.358 RESID 21 (V): 1.989 -0.602 0.503 1.898 -0.172 -0.173 RESID 22 (P): ----- -0.590 -0.766 -0.032 -0.317 ----- RESID 23 (R): -1.097 0.031 -0.932 0.022 1.660 0.534 RESID 24 (L): 0.731 0.387 -0.227 -5.635 2.259 -0.171 RESID 25 (P): ----- 0.181 -0.692 -0.857 2.939 ----- RESID 26 (D): 7.675 -0.275 -0.618 1.929 -1.917 1.040 RESID 27 (Y): -0.395 -0.505 -1.301 1.121 -0.561 0.580 RESID 28 (I): -0.698 0.257 0.341 -1.087 1.137 -0.491 RESID 29 (C): 8.048 -0.347 0.928 0.515 4.220 0.068 RESID 30 (P): ----- -0.104 -0.486 -0.280 0.471 ----- RESID 31 (R): 6.544 -0.161 0.589 0.386 0.561 1.928 RESID 32 (C): 5.698 0.001 1.980 1.082 3.835 0.785 RESID 33 (E): -1.914 0.031 -1.306 1.002 -0.372 -0.299 RESID 34 (S): 2.404 -0.063 -0.082 -0.240 1.036 0.723 RESID 35 (G): 2.991 ----- 1.385 0.621 ----- 0.067 RESID 36 (F): 1.224 0.724 -0.608 -3.843 -1.522 1.177 RESID 37 (I): 1.590 -0.006 0.687 -0.005 -1.390 0.054 RESID 38 (E): 1.583 0.335 -1.110 -0.229 2.530 0.294 RESID 39 (E): 0.388 0.752 -0.168 0.658 1.608 0.179 DATA CS_STAT_INFO N RMS: 3.332 ppm Count: 34 Average Difference: -1.582 +/- 2.977 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 42 Average Difference: 0.027 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.851 ppm Count: 40 Average Difference: -0.137 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 1.344 ppm Count: 39 Average Difference: 0.117 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 1.879 ppm Count: 38 Average Difference: -0.931 +/- 1.654 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 34 Average Difference: -0.183 +/- 0.676 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.525 4.525 4.692 -0.167 RESID 0 (S): C 174.776 174.776 174.733 0.043 RESID 0 (S): CA 58.364 58.364 57.347 1.017 RESID 0 (S): CB 64.049 64.049 65.074 -1.025 RESID 1 (M): N 123.174 123.174 118.752 4.422 RESID 1 (M): HA 4.486 4.486 4.043 0.443 RESID 1 (M): C 176.177 176.177 175.912 0.265 RESID 1 (M): CA 55.804 55.804 58.053 -2.249 RESID 1 (M): CB 32.941 32.941 31.453 1.488 RESID 1 (M): H 8.592 8.592 8.687 -0.095 RESID 2 (A): N 125.785 125.785 121.173 4.612 RESID 2 (A): HA 4.293 4.293 4.514 -0.221 RESID 2 (A): C 177.812 177.812 177.654 0.158 RESID 2 (A): CA 52.809 52.809 51.844 0.965 RESID 2 (A): CB 19.224 19.224 19.556 -0.332 RESID 2 (A): H 8.337 8.337 8.076 0.261 RESID 3 (E): N 120.731 120.731 121.053 -0.322 RESID 3 (E): HA 4.256 4.256 4.365 -0.109 RESID 3 (E): C 176.186 176.186 176.071 0.115 RESID 3 (E): CA 56.377 56.377 55.434 0.943 RESID 3 (E): CB 30.549 30.549 31.056 -0.507 RESID 3 (E): H 8.274 8.274 7.523 0.751 RESID 4 (A): N 125.716 125.716 125.651 0.065 RESID 4 (A): HA 4.345 4.345 4.256 0.089 RESID 4 (A): C 177.530 177.530 177.186 0.344 RESID 4 (A): CA 52.413 52.413 52.373 0.040 RESID 4 (A): CB 19.466 19.466 19.236 0.230 RESID 4 (A): H 8.271 8.271 8.240 0.031 RESID 5 (S): N 117.161 117.161 118.590 -1.429 RESID 5 (S): HA 4.724 4.724 4.429 0.295 RESID 5 (S): C 172.661 172.661 173.631 -0.970 RESID 5 (S): CA 56.354 56.354 57.893 -1.539 RESID 5 (S): CB 63.442 63.442 63.185 0.257 RESID 5 (S): H 8.259 8.259 8.306 -0.047 RESID 6 (P): HA 4.414 4.414 4.455 -0.041 RESID 6 (P): C 176.523 176.523 175.768 0.755 RESID 6 (P): CA 63.385 63.385 62.812 0.573 RESID 6 (P): CB 32.187 32.187 30.342 1.845 RESID 7 (H): N 120.170 120.170 120.989 -0.819 RESID 7 (H): HA 4.980 4.980 4.780 0.200 RESID 7 (H): C 172.577 172.577 173.555 -0.978 RESID 7 (H): CA 53.492 53.492 53.433 0.059 RESID 7 (H): CB 29.133 29.133 30.088 -0.955 RESID 7 (H): H 8.489 8.489 8.100 0.389 RESID 8 (P): HA 4.546 4.546 4.495 0.051 RESID 8 (P): C 177.382 177.382 176.731 0.651 RESID 8 (P): CA 63.443 63.443 63.654 -0.211 RESID 8 (P): CB 32.377 32.377 32.391 -0.014 RESID 9 (G): N 110.263 110.263 111.452 -1.189 RESID 9 (G): C 172.859 172.859 173.271 -0.412 RESID 9 (G): CA 45.211 45.211 45.970 -0.759 RESID 9 (G): H 8.635 8.635 8.959 -0.324 RESID 10 (R): N 121.025 121.025 122.952 -1.927 RESID 10 (R): HA 4.782 4.782 4.834 -0.052 RESID 10 (R): C 175.125 175.125 174.906 0.219 RESID 10 (R): CA 55.356 55.356 55.930 -0.574 RESID 10 (R): CB 32.982 32.982 29.658 3.324 RESID 10 (R): H 8.229 8.229 8.021 0.208 RESID 11 (Y): N 121.353 121.353 123.434 -2.081 RESID 11 (Y): HA 5.328 5.328 5.486 -0.158 RESID 11 (Y): C 174.229 174.229 174.628 -0.399 RESID 11 (Y): CA 57.049 57.049 56.140 0.909 RESID 11 (Y): CB 43.051 43.051 43.593 -0.541 RESID 11 (Y): H 8.692 8.692 9.373 -0.681 RESID 12 (F): N 122.456 122.456 122.086 0.370 RESID 12 (F): HA 4.884 4.884 5.287 -0.403 RESID 12 (F): C 174.224 174.224 174.834 -0.610 RESID 12 (F): CA 57.019 57.019 56.477 0.542 RESID 12 (F): CB 44.078 44.078 41.934 2.144 RESID 12 (F): H 9.415 9.415 8.921 0.494 RESID 13 (C): N 128.438 128.438 128.532 -0.094 RESID 13 (C): HA 4.653 4.653 4.949 -0.296 RESID 13 (C): C 176.686 176.686 175.168 1.518 RESID 13 (C): CA 58.328 58.328 57.842 0.486 RESID 13 (C): CB 31.220 31.220 28.007 3.213 RESID 13 (C): H 7.942 7.942 8.967 -1.025 RESID 14 (H): N 126.467 126.467 126.549 -0.082 RESID 14 (H): HA 4.323 4.323 4.670 -0.347 RESID 14 (H): C 175.452 175.452 176.313 -0.861 RESID 14 (H): CA 58.736 58.736 57.721 1.014 RESID 14 (H): CB 29.191 29.191 30.407 -1.216 RESID 14 (H): H 8.971 8.971 9.565 -0.594 RESID 15 (C): N 123.882 123.882 117.831 6.051 RESID 15 (C): HA 4.442 4.442 4.419 0.023 RESID 15 (C): C 176.939 176.939 175.767 1.172 RESID 15 (C): CA 61.704 61.704 61.360 0.344 RESID 15 (C): CB 28.341 28.341 28.401 -0.059 RESID 15 (C): H 9.195 9.195 8.230 0.965 RESID 16 (C): N 124.898 124.898 119.790 5.108 RESID 16 (C): HA 3.998 3.998 4.576 -0.578 RESID 16 (C): C 175.557 175.557 174.635 0.922 RESID 16 (C): CB 30.961 30.961 27.685 3.276 RESID 16 (C): H 9.794 9.794 7.971 1.823 RESID 17 (S): N 114.055 114.055 114.005 0.050 RESID 17 (S): HA 3.755 3.755 4.113 -0.358 RESID 17 (S): C 173.790 173.790 173.263 0.527 RESID 17 (S): CA 58.868 58.868 59.664 -0.796 RESID 17 (S): CB 61.703 61.703 60.371 1.331 RESID 17 (S): H 7.950 7.950 8.175 -0.225 RESID 18 (V): N 111.916 111.916 112.019 -0.103 RESID 18 (V): HA 4.458 4.458 4.294 0.164 RESID 18 (V): C 173.765 173.765 173.665 0.100 RESID 18 (V): CA 59.032 59.032 59.039 -0.007 RESID 18 (V): CB 36.667 36.667 35.351 1.316 RESID 18 (V): H 6.438 6.438 7.003 -0.565 RESID 19 (E): N 123.431 123.431 123.104 0.327 RESID 19 (E): HA 5.023 5.023 4.892 0.131 RESID 19 (E): C 176.506 176.506 175.908 0.598 RESID 19 (E): CA 56.818 56.818 56.487 0.331 RESID 19 (E): CB 30.165 30.165 30.629 -0.464 RESID 19 (E): H 8.346 8.346 8.385 -0.039 RESID 20 (I): N 117.751 117.751 121.912 -4.161 RESID 20 (I): HA 4.741 4.741 4.640 0.101 RESID 20 (I): C 175.511 175.511 173.940 1.571 RESID 20 (I): CA 58.945 58.945 59.484 -0.539 RESID 20 (I): CB 44.667 44.667 41.906 2.761 RESID 20 (I): H 8.537 8.537 8.998 -0.461 RESID 21 (V): N 124.220 124.220 122.022 2.198 RESID 21 (V): HA 4.586 4.586 5.157 -0.571 RESID 21 (V): C 174.640 174.640 174.022 0.618 RESID 21 (V): CA 59.718 59.718 57.803 1.915 RESID 21 (V): CB 32.503 32.503 32.976 -0.473 RESID 21 (V): H 8.203 8.203 8.364 -0.161 RESID 22 (P): HA 4.059 4.059 4.676 -0.617 RESID 22 (P): C 175.352 175.352 176.156 -0.804 RESID 22 (P): CA 62.661 62.661 62.623 0.038 RESID 22 (P): CB 32.014 32.014 32.282 -0.268 RESID 23 (R): N 121.370 121.370 122.896 -1.526 RESID 23 (R): HA 4.255 4.255 4.208 0.047 RESID 23 (R): C 175.759 175.759 176.674 -0.915 RESID 23 (R): CA 56.052 56.052 56.080 -0.028 RESID 23 (R): CB 30.886 30.886 29.147 1.739 RESID 23 (R): H 8.635 8.635 8.084 0.551 RESID 24 (L): N 127.914 127.914 127.247 0.667 RESID 24 (L): HA 4.173 4.173 3.729 0.444 RESID 24 (L): C 175.774 175.774 175.881 -0.107 RESID 24 (L): CA 52.938 52.938 58.557 -5.619 RESID 24 (L): CB 41.420 41.420 39.237 2.183 RESID 24 (L): H 8.521 8.521 8.598 -0.077 RESID 25 (P): HA 4.340 4.340 4.169 0.171 RESID 25 (P): C 176.386 176.386 177.027 -0.641 RESID 25 (P): CA 63.667 63.667 64.442 -0.775 RESID 25 (P): CB 34.676 34.676 31.741 2.935 RESID 26 (D): N 122.078 122.078 115.751 6.327 RESID 26 (D): HA 4.387 4.387 4.662 -0.275 RESID 26 (D): C 175.321 175.321 176.057 -0.736 RESID 26 (D): CA 56.355 56.355 54.450 1.905 RESID 26 (D): CB 41.066 41.066 43.121 -2.055 RESID 26 (D): H 8.752 8.752 7.717 1.035 RESID 27 (Y): N 117.607 117.607 117.511 0.096 RESID 27 (Y): HA 3.449 3.449 3.992 -0.543 RESID 27 (Y): C 173.074 173.074 174.286 -1.212 RESID 27 (Y): CA 60.437 60.437 59.381 1.056 RESID 27 (Y): CB 35.060 35.060 35.813 -0.753 RESID 27 (Y): H 8.666 8.666 8.089 0.577 RESID 28 (I): N 111.804 111.804 112.434 -0.630 RESID 28 (I): HA 4.775 4.775 4.482 0.293 RESID 28 (I): C 175.083 175.083 174.348 0.735 RESID 28 (I): CA 57.569 57.569 58.017 -0.448 RESID 28 (I): CB 42.107 42.107 41.494 0.613 RESID 28 (I): H 6.761 6.761 7.297 -0.536 RESID 29 (C): N 126.875 126.875 118.705 8.170 RESID 29 (C): HA 4.408 4.408 4.774 -0.366 RESID 29 (C): C 175.932 175.932 175.151 0.781 RESID 29 (C): CA 56.402 56.402 55.668 0.734 RESID 29 (C): CB 32.214 32.214 28.087 4.127 RESID 29 (C): H 8.783 8.783 8.705 0.078 RESID 30 (P): HA 4.382 4.382 4.403 -0.021 RESID 30 (P): C 176.824 176.824 177.727 -0.903 RESID 30 (P): CA 64.040 64.040 64.715 -0.675 RESID 30 (P): CB 32.344 32.344 31.967 0.377 RESID 31 (R): N 124.131 124.131 117.183 6.948 RESID 31 (R): HA 4.301 4.301 4.420 -0.119 RESID 31 (R): C 177.721 177.721 177.293 0.428 RESID 31 (R): CA 58.190 58.190 58.099 0.091 RESID 31 (R): CB 31.682 31.682 30.740 0.942 RESID 31 (R): H 9.604 9.604 7.766 1.838 RESID 32 (C): N 119.758 119.758 113.533 6.225 RESID 32 (C): HA 4.839 4.839 4.853 -0.014 RESID 32 (C): C 176.450 176.450 174.421 2.029 RESID 32 (C): CA 58.710 58.710 57.574 1.136 RESID 32 (C): CB 33.230 33.230 29.330 3.900 RESID 32 (C): H 8.549 8.549 7.759 0.790 RESID 33 (E): N 118.109 118.109 119.751 -1.642 RESID 33 (E): HA 4.078 4.078 4.033 0.045 RESID 33 (E): C 174.739 174.739 176.072 -1.333 RESID 33 (E): CA 58.518 58.518 57.570 0.948 RESID 33 (E): CB 26.692 26.692 27.087 -0.395 RESID 33 (E): H 7.868 7.868 8.235 -0.367 RESID 34 (S): N 117.224 117.224 114.781 2.443 RESID 34 (S): HA 4.437 4.437 4.465 -0.028 RESID 34 (S): C 175.392 175.392 175.512 -0.120 RESID 34 (S): CA 59.277 59.277 59.826 -0.549 RESID 34 (S): CB 65.429 65.429 64.332 1.097 RESID 34 (S): H 8.786 8.786 7.997 0.789 RESID 35 (G): N 111.095 111.095 107.662 3.433 RESID 35 (G): C 175.730 175.730 174.256 1.474 RESID 35 (G): CA 45.241 45.241 44.603 0.638 RESID 35 (G): H 8.511 8.511 8.485 0.026 RESID 36 (F): N 126.409 126.409 125.354 1.055 RESID 36 (F): HA 5.151 5.151 4.432 0.719 RESID 36 (F): C 174.098 174.098 174.318 -0.220 RESID 36 (F): CA 55.269 55.269 59.528 -4.259 RESID 36 (F): CB 36.027 36.027 37.674 -1.647 RESID 36 (F): H 8.850 8.850 7.608 1.242 RESID 37 (I): N 117.377 117.377 116.280 1.097 RESID 37 (I): HA 5.356 5.356 5.277 0.079 RESID 37 (I): C 175.508 175.508 174.838 0.670 RESID 37 (I): CA 58.687 58.687 58.715 -0.028 RESID 37 (I): CB 41.148 41.148 42.483 -1.335 RESID 37 (I): H 7.972 7.972 7.900 0.072 RESID 38 (E): N 124.869 124.869 123.210 1.659 RESID 38 (E): HA 4.885 4.885 4.554 0.331 RESID 38 (E): C 174.300 174.300 175.488 -1.188 RESID 38 (E): CA 54.656 54.656 53.941 0.715 RESID 38 (E): CB 34.589 34.589 31.087 3.502 RESID 38 (E): H 9.131 9.131 8.886 0.245 RESID 39 (E): N 127.840 127.840 127.263 0.577 RESID 39 (E): HA 3.848 3.848 3.256 0.592 RESID 39 (E): C 175.507 175.507 175.695 -0.188 RESID 39 (E): CA 56.505 56.505 55.898 0.608 RESID 39 (E): CB 30.249 30.249 28.896 1.353 RESID 39 (E): H 8.844 8.844 8.607 0.237 N HA C CA CB H RESID 1 (M): 4.422 0.443 0.265 -2.249 1.488 -0.095 RESID 2 (A): 4.612 -0.221 0.158 0.965 -0.332 0.261 RESID 3 (E): -0.322 -0.109 0.115 0.943 -0.507 0.751 RESID 4 (A): 0.065 0.089 0.344 0.040 0.230 0.031 RESID 5 (S): -1.429 0.295 -0.970 -1.539 0.257 -0.047 RESID 6 (P): ----- -0.041 0.755 0.573 1.845 ----- RESID 7 (H): -0.819 0.200 -0.978 0.059 -0.955 0.389 RESID 8 (P): ----- 0.051 0.651 -0.211 -0.014 ----- RESID 9 (G): -1.189 ----- -0.412 -0.759 ----- -0.324 RESID 10 (R): -1.927 -0.052 0.219 -0.574 3.324 0.208 RESID 11 (Y): -2.081 -0.158 -0.399 0.909 -0.541 -0.681 RESID 12 (F): 0.370 -0.403 -0.610 0.542 2.144 0.494 RESID 13 (C): -0.094 -0.296 1.518 0.486 3.213 -1.025 RESID 14 (H): -0.082 -0.347 -0.861 1.014 -1.216 -0.594 RESID 15 (C): 6.051 0.023 1.172 0.344 -0.059 0.965 RESID 16 (C): 5.108 -0.578 0.922 ----- 3.276 1.823 RESID 17 (S): 0.050 -0.358 0.527 -0.796 1.331 -0.225 RESID 18 (V): -0.103 0.164 0.100 -0.007 1.316 -0.565 RESID 19 (E): 0.327 0.131 0.598 0.331 -0.464 -0.039 RESID 20 (I): -4.161 0.101 1.571 -0.539 2.761 -0.461 RESID 21 (V): 2.198 -0.571 0.618 1.915 -0.473 -0.161 RESID 22 (P): ----- -0.617 -0.804 0.038 -0.268 ----- RESID 23 (R): -1.526 0.047 -0.915 -0.028 1.739 0.551 RESID 24 (L): 0.667 0.444 -0.107 -5.619 2.183 -0.077 RESID 25 (P): ----- 0.171 -0.641 -0.775 2.935 ----- RESID 26 (D): 6.327 -0.275 -0.736 1.905 -2.055 1.035 RESID 27 (Y): 0.096 -0.543 -1.212 1.056 -0.753 0.577 RESID 28 (I): -0.630 0.293 0.735 -0.448 0.613 -0.536 RESID 29 (C): 8.170 -0.366 0.781 0.734 4.127 0.078 RESID 30 (P): ----- -0.021 -0.903 -0.675 0.377 ----- RESID 31 (R): 6.948 -0.119 0.428 0.091 0.942 1.838 RESID 32 (C): 6.225 -0.014 2.029 1.136 3.900 0.790 RESID 33 (E): -1.642 0.045 -1.333 0.948 -0.395 -0.367 RESID 34 (S): 2.443 -0.028 -0.120 -0.549 1.097 0.789 RESID 35 (G): 3.433 ----- 1.474 0.638 ----- 0.026 RESID 36 (F): 1.055 0.719 -0.220 -4.259 -1.647 1.242 RESID 37 (I): 1.097 0.079 0.670 -0.028 -1.335 0.072 RESID 38 (E): 1.659 0.331 -1.188 0.715 3.502 0.245 RESID 39 (E): 0.577 0.592 -0.188 0.608 1.353 0.237 DATA CS_STAT_INFO N RMS: 3.259 ppm Count: 34 Average Difference: -1.350 +/- 3.011 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 42 Average Difference: 0.014 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 40 Average Difference: -0.077 +/- 0.855 ppm DATA CS_STAT_INFO CA RMS: 1.421 ppm Count: 39 Average Difference: 0.052 +/- 1.439 ppm DATA CS_STAT_INFO CB RMS: 1.871 ppm Count: 38 Average Difference: -0.840 +/- 1.694 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 34 Average Difference: -0.212 +/- 0.670 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.525 4.525 4.774 -0.249 RESID 0 (S): C 174.776 174.776 173.176 1.600 RESID 0 (S): CA 58.364 58.364 58.008 0.356 RESID 0 (S): CB 64.049 64.049 64.281 -0.232 RESID 1 (M): N 123.174 123.174 124.196 -1.022 RESID 1 (M): HA 4.486 4.486 4.635 -0.149 RESID 1 (M): C 176.177 176.177 176.759 -0.582 RESID 1 (M): CA 55.804 55.804 55.121 0.683 RESID 1 (M): CB 32.941 32.941 33.226 -0.285 RESID 1 (M): H 8.592 8.592 8.598 -0.007 RESID 2 (A): N 125.785 125.785 126.945 -1.160 RESID 2 (A): HA 4.293 4.293 4.404 -0.111 RESID 2 (A): C 177.812 177.812 177.550 0.262 RESID 2 (A): CA 52.809 52.809 52.528 0.281 RESID 2 (A): CB 19.224 19.224 18.763 0.461 RESID 2 (A): H 8.337 8.337 8.629 -0.292 RESID 3 (E): N 120.731 120.731 119.005 1.726 RESID 3 (E): HA 4.256 4.256 4.163 0.093 RESID 3 (E): C 176.186 176.186 176.455 -0.269 RESID 3 (E): CA 56.377 56.377 57.491 -1.114 RESID 3 (E): CB 30.549 30.549 29.723 0.826 RESID 3 (E): H 8.274 8.274 8.397 -0.123 RESID 4 (A): N 125.716 125.716 123.062 2.654 RESID 4 (A): HA 4.345 4.345 4.501 -0.156 RESID 4 (A): C 177.530 177.530 177.229 0.301 RESID 4 (A): CA 52.413 52.413 51.746 0.667 RESID 4 (A): CB 19.466 19.466 19.427 0.039 RESID 4 (A): H 8.271 8.271 7.684 0.587 RESID 5 (S): N 117.161 117.161 119.305 -2.144 RESID 5 (S): HA 4.724 4.724 4.747 -0.023 RESID 5 (S): C 172.661 172.661 173.921 -1.260 RESID 5 (S): CA 56.354 56.354 56.472 -0.118 RESID 5 (S): CB 63.442 63.442 63.182 0.260 RESID 5 (S): H 8.259 8.259 8.540 -0.281 RESID 6 (P): HA 4.414 4.414 4.452 -0.038 RESID 6 (P): C 176.523 176.523 175.991 0.532 RESID 6 (P): CA 63.385 63.385 63.323 0.062 RESID 6 (P): CB 32.187 32.187 31.924 0.263 RESID 7 (H): N 120.170 120.170 117.424 2.746 RESID 7 (H): HA 4.980 4.980 4.383 0.597 RESID 7 (H): C 172.577 172.577 172.732 -0.155 RESID 7 (H): CA 53.492 53.492 55.285 -1.792 RESID 7 (H): CB 29.133 29.133 29.537 -0.404 RESID 7 (H): H 8.489 8.489 7.860 0.629 RESID 8 (P): HA 4.546 4.546 4.471 0.075 RESID 8 (P): C 177.382 177.382 176.202 1.180 RESID 8 (P): CA 63.443 63.443 63.390 0.053 RESID 8 (P): CB 32.377 32.377 31.951 0.425 RESID 9 (G): N 110.263 110.263 108.815 1.448 RESID 9 (G): C 172.859 172.859 173.258 -0.399 RESID 9 (G): CA 45.211 45.211 45.804 -0.593 RESID 9 (G): H 8.635 8.635 8.881 -0.246 RESID 10 (R): N 121.025 121.025 122.782 -1.757 RESID 10 (R): HA 4.782 4.782 4.636 0.146 RESID 10 (R): C 175.125 175.125 174.843 0.282 RESID 10 (R): CA 55.356 55.356 56.132 -0.776 RESID 10 (R): CB 32.982 32.982 28.847 4.135 RESID 10 (R): H 8.229 8.229 7.913 0.316 RESID 11 (Y): N 121.353 121.353 123.832 -2.479 RESID 11 (Y): HA 5.328 5.328 5.600 -0.272 RESID 11 (Y): C 174.229 174.229 174.809 -0.580 RESID 11 (Y): CA 57.049 57.049 56.238 0.811 RESID 11 (Y): CB 43.051 43.051 43.348 -0.297 RESID 11 (Y): H 8.692 8.692 9.356 -0.664 RESID 12 (F): N 122.456 122.456 122.195 0.261 RESID 12 (F): HA 4.884 4.884 5.304 -0.420 RESID 12 (F): C 174.224 174.224 174.646 -0.422 RESID 12 (F): CA 57.019 57.019 56.363 0.656 RESID 12 (F): CB 44.078 44.078 41.971 2.107 RESID 12 (F): H 9.415 9.415 9.232 0.183 RESID 13 (C): N 128.438 128.438 128.509 -0.071 RESID 13 (C): HA 4.653 4.653 5.066 -0.413 RESID 13 (C): C 176.686 176.686 175.260 1.426 RESID 13 (C): CA 58.328 58.328 57.525 0.803 RESID 13 (C): CB 31.220 31.220 28.317 2.903 RESID 13 (C): H 7.942 7.942 8.934 -0.992 RESID 14 (H): N 126.467 126.467 126.018 0.449 RESID 14 (H): HA 4.323 4.323 4.642 -0.319 RESID 14 (H): C 175.452 175.452 176.043 -0.591 RESID 14 (H): CA 58.736 58.736 58.294 0.442 RESID 14 (H): CB 29.191 29.191 30.559 -1.368 RESID 14 (H): H 8.971 8.971 9.468 -0.497 RESID 15 (C): N 123.882 123.882 117.373 6.509 RESID 15 (C): HA 4.442 4.442 4.433 0.009 RESID 15 (C): C 176.939 176.939 175.730 1.209 RESID 15 (C): CA 61.704 61.704 61.225 0.479 RESID 15 (C): CB 28.341 28.341 28.380 -0.039 RESID 15 (C): H 9.195 9.195 8.220 0.975 RESID 16 (C): N 124.898 124.898 119.446 5.452 RESID 16 (C): HA 3.998 3.998 4.577 -0.579 RESID 16 (C): C 175.557 175.557 174.592 0.965 RESID 16 (C): CB 30.961 30.961 27.939 3.022 RESID 16 (C): H 9.794 9.794 7.923 1.871 RESID 17 (S): N 114.055 114.055 114.576 -0.521 RESID 17 (S): HA 3.755 3.755 3.996 -0.241 RESID 17 (S): C 173.790 173.790 173.176 0.614 RESID 17 (S): CA 58.868 58.868 59.678 -0.810 RESID 17 (S): CB 61.703 61.703 60.372 1.331 RESID 17 (S): H 7.950 7.950 8.261 -0.311 RESID 18 (V): N 111.916 111.916 111.956 -0.040 RESID 18 (V): HA 4.458 4.458 4.295 0.163 RESID 18 (V): C 173.765 173.765 173.698 0.067 RESID 18 (V): CA 59.032 59.032 59.151 -0.119 RESID 18 (V): CB 36.667 36.667 35.457 1.210 RESID 18 (V): H 6.438 6.438 7.008 -0.570 RESID 19 (E): N 123.431 123.431 122.229 1.202 RESID 19 (E): HA 5.023 5.023 5.155 -0.132 RESID 19 (E): C 176.506 176.506 176.021 0.485 RESID 19 (E): CA 56.818 56.818 56.150 0.668 RESID 19 (E): CB 30.165 30.165 30.552 -0.387 RESID 19 (E): H 8.346 8.346 8.416 -0.070 RESID 20 (I): N 117.751 117.751 121.131 -3.380 RESID 20 (I): HA 4.741 4.741 4.786 -0.045 RESID 20 (I): C 175.511 175.511 173.903 1.608 RESID 20 (I): CA 58.945 58.945 59.327 -0.382 RESID 20 (I): CB 44.667 44.667 41.842 2.825 RESID 20 (I): H 8.537 8.537 8.803 -0.266 RESID 21 (V): N 124.220 124.220 121.407 2.813 RESID 21 (V): HA 4.586 4.586 5.200 -0.614 RESID 21 (V): C 174.640 174.640 174.111 0.529 RESID 21 (V): CA 59.718 59.718 57.864 1.854 RESID 21 (V): CB 32.503 32.503 34.069 -1.566 RESID 21 (V): H 8.203 8.203 8.349 -0.146 RESID 22 (P): HA 4.059 4.059 4.654 -0.595 RESID 22 (P): C 175.352 175.352 176.139 -0.787 RESID 22 (P): CA 62.661 62.661 62.850 -0.189 RESID 22 (P): CB 32.014 32.014 32.223 -0.209 RESID 23 (R): N 121.370 121.370 123.365 -1.995 RESID 23 (R): HA 4.255 4.255 4.194 0.061 RESID 23 (R): C 175.759 175.759 176.708 -0.949 RESID 23 (R): CA 56.052 56.052 56.106 -0.054 RESID 23 (R): CB 30.886 30.886 29.368 1.518 RESID 23 (R): H 8.635 8.635 8.200 0.435 RESID 24 (L): N 127.914 127.914 126.154 1.760 RESID 24 (L): HA 4.173 4.173 3.639 0.534 RESID 24 (L): C 175.774 175.774 176.153 -0.379 RESID 24 (L): CA 52.938 52.938 58.434 -5.496 RESID 24 (L): CB 41.420 41.420 39.276 2.144 RESID 24 (L): H 8.521 8.521 8.696 -0.175 RESID 25 (P): HA 4.340 4.340 4.168 0.172 RESID 25 (P): C 176.386 176.386 176.995 -0.609 RESID 25 (P): CA 63.667 63.667 64.935 -1.268 RESID 25 (P): CB 34.676 34.676 31.683 2.993 RESID 26 (D): N 122.078 122.078 113.826 8.252 RESID 26 (D): HA 4.387 4.387 4.692 -0.305 RESID 26 (D): C 175.321 175.321 175.570 -0.249 RESID 26 (D): CA 56.355 56.355 54.347 2.007 RESID 26 (D): CB 41.066 41.066 42.135 -1.069 RESID 26 (D): H 8.752 8.752 7.640 1.112 RESID 27 (Y): N 117.607 117.607 117.449 0.158 RESID 27 (Y): HA 3.449 3.449 4.031 -0.582 RESID 27 (Y): C 173.074 173.074 174.574 -1.500 RESID 27 (Y): CA 60.437 60.437 59.318 1.119 RESID 27 (Y): CB 35.060 35.060 35.631 -0.571 RESID 27 (Y): H 8.666 8.666 7.987 0.679 RESID 28 (I): N 111.804 111.804 112.757 -0.953 RESID 28 (I): HA 4.775 4.775 4.531 0.244 RESID 28 (I): C 175.083 175.083 174.869 0.214 RESID 28 (I): CA 57.569 57.569 58.638 -1.069 RESID 28 (I): CB 42.107 42.107 40.830 1.277 RESID 28 (I): H 6.761 6.761 7.332 -0.571 RESID 29 (C): N 126.875 126.875 118.808 8.067 RESID 29 (C): HA 4.408 4.408 4.763 -0.355 RESID 29 (C): C 175.932 175.932 175.060 0.872 RESID 29 (C): CA 56.402 56.402 55.895 0.507 RESID 29 (C): CB 32.214 32.214 27.950 4.264 RESID 29 (C): H 8.783 8.783 8.706 0.077 RESID 30 (P): HA 4.382 4.382 4.472 -0.090 RESID 30 (P): C 176.824 176.824 177.205 -0.381 RESID 30 (P): CA 64.040 64.040 64.429 -0.389 RESID 30 (P): CB 32.344 32.344 31.958 0.386 RESID 31 (R): N 124.131 124.131 116.890 7.241 RESID 31 (R): HA 4.301 4.301 4.424 -0.123 RESID 31 (R): C 177.721 177.721 177.182 0.539 RESID 31 (R): CA 58.190 58.190 57.751 0.439 RESID 31 (R): CB 31.682 31.682 30.990 0.692 RESID 31 (R): H 9.604 9.604 7.671 1.933 RESID 32 (C): N 119.758 119.758 113.910 5.848 RESID 32 (C): HA 4.839 4.839 4.841 -0.002 RESID 32 (C): C 176.450 176.450 174.485 1.965 RESID 32 (C): CA 58.710 58.710 57.633 1.077 RESID 32 (C): CB 33.230 33.230 29.296 3.934 RESID 32 (C): H 8.549 8.549 7.782 0.767 RESID 33 (E): N 118.109 118.109 119.856 -1.747 RESID 33 (E): HA 4.078 4.078 4.056 0.022 RESID 33 (E): C 174.739 174.739 176.086 -1.347 RESID 33 (E): CA 58.518 58.518 57.558 0.960 RESID 33 (E): CB 26.692 26.692 27.150 -0.458 RESID 33 (E): H 7.868 7.868 8.188 -0.320 RESID 34 (S): N 117.224 117.224 114.843 2.381 RESID 34 (S): HA 4.437 4.437 4.487 -0.050 RESID 34 (S): C 175.392 175.392 175.521 -0.129 RESID 34 (S): CA 59.277 59.277 59.758 -0.481 RESID 34 (S): CB 65.429 65.429 64.376 1.053 RESID 34 (S): H 8.786 8.786 8.028 0.758 RESID 35 (G): N 111.095 111.095 107.855 3.240 RESID 35 (G): C 175.730 175.730 174.337 1.393 RESID 35 (G): CA 45.241 45.241 44.609 0.632 RESID 35 (G): H 8.511 8.511 8.451 0.060 RESID 36 (F): N 126.409 126.409 125.141 1.268 RESID 36 (F): HA 5.151 5.151 4.465 0.686 RESID 36 (F): C 174.098 174.098 174.737 -0.639 RESID 36 (F): CA 55.269 55.269 59.129 -3.860 RESID 36 (F): CB 36.027 36.027 37.680 -1.653 RESID 36 (F): H 8.850 8.850 7.653 1.197 RESID 37 (I): N 117.377 117.377 116.261 1.116 RESID 37 (I): HA 5.356 5.356 5.456 -0.100 RESID 37 (I): C 175.508 175.508 174.863 0.645 RESID 37 (I): CA 58.687 58.687 58.768 -0.081 RESID 37 (I): CB 41.148 41.148 42.543 -1.395 RESID 37 (I): H 7.972 7.972 7.906 0.066 RESID 38 (E): N 124.869 124.869 123.507 1.362 RESID 38 (E): HA 4.885 4.885 4.649 0.236 RESID 38 (E): C 174.300 174.300 175.313 -1.013 RESID 38 (E): CA 54.656 54.656 54.906 -0.250 RESID 38 (E): CB 34.589 34.589 32.598 1.991 RESID 38 (E): H 9.131 9.131 8.983 0.148 RESID 39 (E): N 127.840 127.840 126.537 1.303 RESID 39 (E): HA 3.848 3.848 3.262 0.586 RESID 39 (E): C 175.507 175.507 175.480 0.027 RESID 39 (E): CA 56.505 56.505 55.759 0.746 RESID 39 (E): CB 30.249 30.249 29.229 1.020 RESID 39 (E): H 8.844 8.844 8.622 0.222 N HA C CA CB H RESID 1 (M): -1.022 -0.149 -0.582 0.683 -0.285 -0.007 RESID 2 (A): -1.160 -0.111 0.262 0.281 0.461 -0.292 RESID 3 (E): 1.726 0.093 -0.269 -1.114 0.826 -0.123 RESID 4 (A): 2.654 -0.156 0.301 0.667 0.039 0.587 RESID 5 (S): -2.144 -0.023 -1.260 -0.118 0.260 -0.281 RESID 6 (P): ----- -0.038 0.532 0.062 0.263 ----- RESID 7 (H): 2.746 0.597 -0.155 -1.792 -0.404 0.629 RESID 8 (P): ----- 0.075 1.180 0.053 0.425 ----- RESID 9 (G): 1.448 ----- -0.399 -0.593 ----- -0.246 RESID 10 (R): -1.757 0.146 0.282 -0.776 4.135 0.316 RESID 11 (Y): -2.479 -0.272 -0.580 0.811 -0.297 -0.664 RESID 12 (F): 0.261 -0.420 -0.422 0.656 2.107 0.183 RESID 13 (C): -0.071 -0.413 1.426 0.803 2.903 -0.992 RESID 14 (H): 0.449 -0.319 -0.591 0.442 -1.368 -0.497 RESID 15 (C): 6.509 0.009 1.209 0.479 -0.039 0.975 RESID 16 (C): 5.452 -0.579 0.965 ----- 3.022 1.871 RESID 17 (S): -0.521 -0.241 0.614 -0.810 1.331 -0.311 RESID 18 (V): -0.040 0.163 0.067 -0.119 1.210 -0.570 RESID 19 (E): 1.202 -0.132 0.485 0.668 -0.387 -0.070 RESID 20 (I): -3.380 -0.045 1.608 -0.382 2.825 -0.266 RESID 21 (V): 2.813 -0.614 0.529 1.854 -1.566 -0.146 RESID 22 (P): ----- -0.595 -0.787 -0.189 -0.209 ----- RESID 23 (R): -1.995 0.061 -0.949 -0.054 1.518 0.435 RESID 24 (L): 1.760 0.534 -0.379 -5.496 2.144 -0.175 RESID 25 (P): ----- 0.172 -0.609 -1.268 2.993 ----- RESID 26 (D): 8.252 -0.305 -0.249 2.007 -1.069 1.112 RESID 27 (Y): 0.158 -0.582 -1.500 1.119 -0.571 0.679 RESID 28 (I): -0.953 0.244 0.214 -1.069 1.277 -0.571 RESID 29 (C): 8.067 -0.355 0.872 0.507 4.264 0.077 RESID 30 (P): ----- -0.090 -0.381 -0.389 0.386 ----- RESID 31 (R): 7.241 -0.123 0.539 0.439 0.692 1.933 RESID 32 (C): 5.848 -0.002 1.965 1.077 3.934 0.767 RESID 33 (E): -1.747 0.022 -1.347 0.960 -0.458 -0.320 RESID 34 (S): 2.381 -0.050 -0.129 -0.481 1.053 0.758 RESID 35 (G): 3.240 ----- 1.393 0.632 ----- 0.060 RESID 36 (F): 1.268 0.686 -0.639 -3.860 -1.653 1.197 RESID 37 (I): 1.116 -0.100 0.645 -0.081 -1.395 0.066 RESID 38 (E): 1.362 0.236 -1.013 -0.250 1.991 0.148 RESID 39 (E): 1.303 0.586 0.027 0.746 1.020 0.222 DATA CS_STAT_INFO N RMS: 3.355 ppm Count: 34 Average Difference: -1.470 +/- 3.061 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 42 Average Difference: 0.044 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 40 Average Difference: -0.112 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 1.345 ppm Count: 39 Average Difference: 0.091 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 1.782 ppm Count: 38 Average Difference: -0.820 +/- 1.604 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 34 Average Difference: -0.191 +/- 0.680 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.525 4.525 4.434 0.091 RESID 0 (S): C 174.776 174.776 174.181 0.595 RESID 0 (S): CA 58.364 58.364 59.158 -0.794 RESID 0 (S): CB 64.049 64.049 63.366 0.683 RESID 1 (M): N 123.174 123.174 126.454 -3.280 RESID 1 (M): HA 4.486 4.486 4.645 -0.159 RESID 1 (M): C 176.177 176.177 175.128 1.049 RESID 1 (M): CA 55.804 55.804 55.452 0.352 RESID 1 (M): CB 32.941 32.941 33.904 -0.963 RESID 1 (M): H 8.592 8.592 8.426 0.166 RESID 2 (A): N 125.785 125.785 124.352 1.433 RESID 2 (A): HA 4.293 4.293 4.377 -0.084 RESID 2 (A): C 177.812 177.812 177.763 0.049 RESID 2 (A): CA 52.809 52.809 52.995 -0.186 RESID 2 (A): CB 19.224 19.224 18.558 0.666 RESID 2 (A): H 8.337 8.337 8.359 -0.022 RESID 3 (E): N 120.731 120.731 119.335 1.396 RESID 3 (E): HA 4.256 4.256 4.161 0.095 RESID 3 (E): C 176.186 176.186 176.845 -0.659 RESID 3 (E): CA 56.377 56.377 57.486 -1.109 RESID 3 (E): CB 30.549 30.549 28.657 1.892 RESID 3 (E): H 8.274 8.274 8.279 -0.005 RESID 4 (A): N 125.716 125.716 120.841 4.875 RESID 4 (A): HA 4.345 4.345 4.509 -0.164 RESID 4 (A): C 177.530 177.530 177.318 0.212 RESID 4 (A): CA 52.413 52.413 52.210 0.203 RESID 4 (A): CB 19.466 19.466 20.344 -0.878 RESID 4 (A): H 8.271 8.271 7.860 0.411 RESID 5 (S): N 117.161 117.161 115.788 1.373 RESID 5 (S): HA 4.724 4.724 4.943 -0.219 RESID 5 (S): C 172.661 172.661 171.796 0.865 RESID 5 (S): CA 56.354 56.354 55.967 0.387 RESID 5 (S): CB 63.442 63.442 64.088 -0.645 RESID 5 (S): H 8.259 8.259 8.015 0.244 RESID 6 (P): HA 4.414 4.414 4.809 -0.395 RESID 6 (P): C 176.523 176.523 175.903 0.620 RESID 6 (P): CA 63.385 63.385 63.044 0.341 RESID 6 (P): CB 32.187 32.187 32.377 -0.190 RESID 7 (H): N 120.170 120.170 119.542 0.628 RESID 7 (H): HA 4.980 4.980 4.932 0.048 RESID 7 (H): C 172.577 172.577 173.193 -0.616 RESID 7 (H): CA 53.492 53.492 52.664 0.828 RESID 7 (H): CB 29.133 29.133 30.114 -0.981 RESID 7 (H): H 8.489 8.489 7.915 0.574 RESID 8 (P): HA 4.546 4.546 4.535 0.011 RESID 8 (P): C 177.382 177.382 176.232 1.150 RESID 8 (P): CA 63.443 63.443 63.100 0.343 RESID 8 (P): CB 32.377 32.377 32.760 -0.383 RESID 9 (G): N 110.263 110.263 109.527 0.736 RESID 9 (G): C 172.859 172.859 173.384 -0.525 RESID 9 (G): CA 45.211 45.211 46.259 -1.048 RESID 9 (G): H 8.635 8.635 8.994 -0.359 RESID 10 (R): N 121.025 121.025 122.946 -1.921 RESID 10 (R): HA 4.782 4.782 4.775 0.007 RESID 10 (R): C 175.125 175.125 174.799 0.326 RESID 10 (R): CA 55.356 55.356 56.070 -0.714 RESID 10 (R): CB 32.982 32.982 29.545 3.437 RESID 10 (R): H 8.229 8.229 7.964 0.265 RESID 11 (Y): N 121.353 121.353 123.459 -2.106 RESID 11 (Y): HA 5.328 5.328 5.689 -0.361 RESID 11 (Y): C 174.229 174.229 174.639 -0.410 RESID 11 (Y): CA 57.049 57.049 56.068 0.981 RESID 11 (Y): CB 43.051 43.051 43.653 -0.602 RESID 11 (Y): H 8.692 8.692 9.334 -0.642 RESID 12 (F): N 122.456 122.456 122.065 0.391 RESID 12 (F): HA 4.884 4.884 5.281 -0.397 RESID 12 (F): C 174.224 174.224 174.735 -0.511 RESID 12 (F): CA 57.019 57.019 56.465 0.554 RESID 12 (F): CB 44.078 44.078 41.976 2.102 RESID 12 (F): H 9.415 9.415 9.101 0.314 RESID 13 (C): N 128.438 128.438 128.421 0.017 RESID 13 (C): HA 4.653 4.653 5.015 -0.362 RESID 13 (C): C 176.686 176.686 175.353 1.333 RESID 13 (C): CA 58.328 58.328 57.722 0.606 RESID 13 (C): CB 31.220 31.220 28.237 2.983 RESID 13 (C): H 7.942 7.942 8.908 -0.966 RESID 14 (H): N 126.467 126.467 125.453 1.014 RESID 14 (H): HA 4.323 4.323 4.588 -0.265 RESID 14 (H): C 175.452 175.452 176.640 -1.188 RESID 14 (H): CA 58.736 58.736 58.594 0.142 RESID 14 (H): CB 29.191 29.191 30.649 -1.458 RESID 14 (H): H 8.971 8.971 9.556 -0.585 RESID 15 (C): N 123.882 123.882 118.021 5.861 RESID 15 (C): HA 4.442 4.442 4.243 0.199 RESID 15 (C): C 176.939 176.939 175.968 0.971 RESID 15 (C): CA 61.704 61.704 61.970 -0.266 RESID 15 (C): CB 28.341 28.341 28.397 -0.056 RESID 15 (C): H 9.195 9.195 8.544 0.651 RESID 16 (C): N 124.898 124.898 118.956 5.942 RESID 16 (C): HA 3.998 3.998 4.548 -0.550 RESID 16 (C): C 175.557 175.557 174.734 0.823 RESID 16 (C): CB 30.961 30.961 27.618 3.343 RESID 16 (C): H 9.794 9.794 8.145 1.649 RESID 17 (S): N 114.055 114.055 113.749 0.306 RESID 17 (S): HA 3.755 3.755 4.130 -0.375 RESID 17 (S): C 173.790 173.790 173.280 0.510 RESID 17 (S): CA 58.868 58.868 59.601 -0.733 RESID 17 (S): CB 61.703 61.703 60.402 1.301 RESID 17 (S): H 7.950 7.950 7.977 -0.027 RESID 18 (V): N 111.916 111.916 111.914 0.002 RESID 18 (V): HA 4.458 4.458 4.275 0.183 RESID 18 (V): C 173.765 173.765 173.605 0.160 RESID 18 (V): CA 59.032 59.032 59.015 0.017 RESID 18 (V): CB 36.667 36.667 35.368 1.298 RESID 18 (V): H 6.438 6.438 7.009 -0.571 RESID 19 (E): N 123.431 123.431 121.456 1.975 RESID 19 (E): HA 5.023 5.023 4.912 0.111 RESID 19 (E): C 176.506 176.506 176.174 0.332 RESID 19 (E): CA 56.818 56.818 56.504 0.314 RESID 19 (E): CB 30.165 30.165 30.547 -0.382 RESID 19 (E): H 8.346 8.346 8.399 -0.053 RESID 20 (I): N 117.751 117.751 120.717 -2.966 RESID 20 (I): HA 4.741 4.741 4.774 -0.033 RESID 20 (I): C 175.511 175.511 173.768 1.743 RESID 20 (I): CA 58.945 58.945 59.430 -0.485 RESID 20 (I): CB 44.667 44.667 41.812 2.855 RESID 20 (I): H 8.537 8.537 8.842 -0.305 RESID 21 (V): N 124.220 124.220 121.419 2.801 RESID 21 (V): HA 4.586 4.586 5.188 -0.602 RESID 21 (V): C 174.640 174.640 174.051 0.589 RESID 21 (V): CA 59.718 59.718 57.828 1.890 RESID 21 (V): CB 32.503 32.503 34.265 -1.762 RESID 21 (V): H 8.203 8.203 8.339 -0.136 RESID 22 (P): HA 4.059 4.059 4.715 -0.656 RESID 22 (P): C 175.352 175.352 176.107 -0.755 RESID 22 (P): CA 62.661 62.661 62.619 0.042 RESID 22 (P): CB 32.014 32.014 32.349 -0.335 RESID 23 (R): N 121.370 121.370 122.570 -1.200 RESID 23 (R): HA 4.255 4.255 4.261 -0.006 RESID 23 (R): C 175.759 175.759 176.704 -0.945 RESID 23 (R): CA 56.052 56.052 55.923 0.128 RESID 23 (R): CB 30.886 30.886 29.228 1.658 RESID 23 (R): H 8.635 8.635 8.230 0.405 RESID 24 (L): N 127.914 127.914 126.927 0.987 RESID 24 (L): HA 4.173 4.173 3.666 0.507 RESID 24 (L): C 175.774 175.774 175.965 -0.191 RESID 24 (L): CA 52.938 52.938 58.686 -5.748 RESID 24 (L): CB 41.420 41.420 39.035 2.385 RESID 24 (L): H 8.521 8.521 8.680 -0.159 RESID 25 (P): HA 4.340 4.340 4.133 0.207 RESID 25 (P): C 176.386 176.386 177.146 -0.760 RESID 25 (P): CA 63.667 63.667 64.567 -0.900 RESID 25 (P): CB 34.676 34.676 31.733 2.943 RESID 26 (D): N 122.078 122.078 114.156 7.922 RESID 26 (D): HA 4.387 4.387 4.673 -0.286 RESID 26 (D): C 175.321 175.321 175.898 -0.577 RESID 26 (D): CA 56.355 56.355 54.359 1.996 RESID 26 (D): CB 41.066 41.066 42.959 -1.893 RESID 26 (D): H 8.752 8.752 7.719 1.033 RESID 27 (Y): N 117.607 117.607 117.737 -0.130 RESID 27 (Y): HA 3.449 3.449 3.956 -0.507 RESID 27 (Y): C 173.074 173.074 174.471 -1.397 RESID 27 (Y): CA 60.437 60.437 59.382 1.055 RESID 27 (Y): CB 35.060 35.060 35.515 -0.455 RESID 27 (Y): H 8.666 8.666 8.071 0.595 RESID 28 (I): N 111.804 111.804 112.547 -0.743 RESID 28 (I): HA 4.775 4.775 4.529 0.246 RESID 28 (I): C 175.083 175.083 174.868 0.215 RESID 28 (I): CA 57.569 57.569 58.756 -1.187 RESID 28 (I): CB 42.107 42.107 40.921 1.186 RESID 28 (I): H 6.761 6.761 7.246 -0.485 RESID 29 (C): N 126.875 126.875 118.996 7.879 RESID 29 (C): HA 4.408 4.408 4.771 -0.363 RESID 29 (C): C 175.932 175.932 175.126 0.806 RESID 29 (C): CA 56.402 56.402 55.823 0.579 RESID 29 (C): CB 32.214 32.214 28.077 4.137 RESID 29 (C): H 8.783 8.783 8.747 0.036 RESID 30 (P): HA 4.382 4.382 4.438 -0.056 RESID 30 (P): C 176.824 176.824 177.388 -0.564 RESID 30 (P): CA 64.040 64.040 64.523 -0.483 RESID 30 (P): CB 32.344 32.344 31.957 0.387 RESID 31 (R): N 124.131 124.131 117.050 7.081 RESID 31 (R): HA 4.301 4.301 4.427 -0.126 RESID 31 (R): C 177.721 177.721 177.157 0.564 RESID 31 (R): CA 58.190 58.190 57.705 0.485 RESID 31 (R): CB 31.682 31.682 30.989 0.693 RESID 31 (R): H 9.604 9.604 7.723 1.881 RESID 32 (C): N 119.758 119.758 113.931 5.827 RESID 32 (C): HA 4.839 4.839 4.845 -0.006 RESID 32 (C): C 176.450 176.450 174.313 2.137 RESID 32 (C): CA 58.710 58.710 57.626 1.084 RESID 32 (C): CB 33.230 33.230 29.453 3.777 RESID 32 (C): H 8.549 8.549 7.734 0.815 RESID 33 (E): N 118.109 118.109 119.817 -1.708 RESID 33 (E): HA 4.078 4.078 4.109 -0.031 RESID 33 (E): C 174.739 174.739 176.015 -1.276 RESID 33 (E): CA 58.518 58.518 57.563 0.955 RESID 33 (E): CB 26.692 26.692 27.206 -0.514 RESID 33 (E): H 7.868 7.868 8.267 -0.399 RESID 34 (S): N 117.224 117.224 115.000 2.224 RESID 34 (S): HA 4.437 4.437 4.502 -0.065 RESID 34 (S): C 175.392 175.392 175.580 -0.188 RESID 34 (S): CA 59.277 59.277 59.739 -0.461 RESID 34 (S): CB 65.429 65.429 64.482 0.947 RESID 34 (S): H 8.786 8.786 7.915 0.871 RESID 35 (G): N 111.095 111.095 107.746 3.349 RESID 35 (G): C 175.730 175.730 174.424 1.306 RESID 35 (G): CA 45.241 45.241 44.701 0.540 RESID 35 (G): H 8.511 8.511 8.541 -0.030 RESID 36 (F): N 126.409 126.409 124.869 1.540 RESID 36 (F): HA 5.151 5.151 4.507 0.644 RESID 36 (F): C 174.098 174.098 174.579 -0.481 RESID 36 (F): CA 55.269 55.269 58.256 -2.987 RESID 36 (F): CB 36.027 36.027 37.460 -1.433 RESID 36 (F): H 8.850 8.850 7.715 1.135 RESID 37 (I): N 117.377 117.377 115.846 1.531 RESID 37 (I): HA 5.356 5.356 5.415 -0.059 RESID 37 (I): C 175.508 175.508 174.891 0.617 RESID 37 (I): CA 58.687 58.687 58.714 -0.027 RESID 37 (I): CB 41.148 41.148 42.553 -1.405 RESID 37 (I): H 7.972 7.972 7.831 0.141 RESID 38 (E): N 124.869 124.869 123.244 1.625 RESID 38 (E): HA 4.885 4.885 4.596 0.289 RESID 38 (E): C 174.300 174.300 175.355 -1.055 RESID 38 (E): CA 54.656 54.656 54.902 -0.246 RESID 38 (E): CB 34.589 34.589 32.196 2.393 RESID 38 (E): H 9.131 9.131 8.939 0.192 RESID 39 (E): N 127.840 127.840 127.197 0.643 RESID 39 (E): HA 3.848 3.848 3.352 0.496 RESID 39 (E): C 175.507 175.507 175.690 -0.183 RESID 39 (E): CA 56.505 56.505 55.924 0.581 RESID 39 (E): CB 30.249 30.249 29.132 1.117 RESID 39 (E): H 8.844 8.844 8.614 0.230 N HA C CA CB H RESID 1 (M): -3.280 -0.159 1.049 0.352 -0.963 0.166 RESID 2 (A): 1.433 -0.084 0.049 -0.186 0.666 -0.022 RESID 3 (E): 1.396 0.095 -0.659 -1.109 1.892 -0.005 RESID 4 (A): 4.875 -0.164 0.212 0.203 -0.878 0.411 RESID 5 (S): 1.373 -0.219 0.865 0.387 -0.645 0.244 RESID 6 (P): ----- -0.395 0.620 0.341 -0.190 ----- RESID 7 (H): 0.628 0.048 -0.616 0.828 -0.981 0.574 RESID 8 (P): ----- 0.011 1.150 0.343 -0.383 ----- RESID 9 (G): 0.736 ----- -0.525 -1.048 ----- -0.359 RESID 10 (R): -1.921 0.007 0.326 -0.714 3.437 0.265 RESID 11 (Y): -2.106 -0.361 -0.410 0.981 -0.602 -0.642 RESID 12 (F): 0.391 -0.397 -0.511 0.554 2.102 0.314 RESID 13 (C): 0.017 -0.362 1.333 0.606 2.983 -0.966 RESID 14 (H): 1.014 -0.265 -1.188 0.142 -1.458 -0.585 RESID 15 (C): 5.861 0.199 0.971 -0.266 -0.056 0.651 RESID 16 (C): 5.942 -0.550 0.823 ----- 3.343 1.649 RESID 17 (S): 0.306 -0.375 0.510 -0.733 1.301 -0.027 RESID 18 (V): 0.002 0.183 0.160 0.017 1.298 -0.571 RESID 19 (E): 1.975 0.111 0.332 0.314 -0.382 -0.053 RESID 20 (I): -2.966 -0.033 1.743 -0.485 2.855 -0.305 RESID 21 (V): 2.801 -0.602 0.589 1.890 -1.762 -0.136 RESID 22 (P): ----- -0.656 -0.755 0.042 -0.335 ----- RESID 23 (R): -1.200 -0.006 -0.945 0.128 1.658 0.405 RESID 24 (L): 0.987 0.507 -0.191 -5.748 2.385 -0.159 RESID 25 (P): ----- 0.207 -0.760 -0.900 2.943 ----- RESID 26 (D): 7.922 -0.286 -0.577 1.996 -1.893 1.033 RESID 27 (Y): -0.130 -0.507 -1.397 1.055 -0.455 0.595 RESID 28 (I): -0.743 0.246 0.215 -1.187 1.186 -0.485 RESID 29 (C): 7.879 -0.363 0.806 0.579 4.137 0.036 RESID 30 (P): ----- -0.056 -0.564 -0.483 0.387 ----- RESID 31 (R): 7.081 -0.126 0.564 0.485 0.693 1.881 RESID 32 (C): 5.827 -0.006 2.137 1.084 3.777 0.815 RESID 33 (E): -1.708 -0.031 -1.276 0.955 -0.514 -0.399 RESID 34 (S): 2.224 -0.065 -0.188 -0.461 0.947 0.871 RESID 35 (G): 3.349 ----- 1.306 0.540 ----- -0.030 RESID 36 (F): 1.540 0.644 -0.481 -2.987 -1.433 1.135 RESID 37 (I): 1.531 -0.059 0.617 -0.027 -1.405 0.141 RESID 38 (E): 1.625 0.289 -1.055 -0.246 2.393 0.192 RESID 39 (E): 0.643 0.496 -0.183 0.581 1.117 0.230 DATA CS_STAT_INFO N RMS: 3.342 ppm Count: 34 Average Difference: -1.627 +/- 2.963 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 42 Average Difference: 0.063 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.860 ppm Count: 40 Average Difference: -0.117 +/- 0.862 ppm DATA CS_STAT_INFO CA RMS: 1.281 ppm Count: 39 Average Difference: 0.076 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 1.835 ppm Count: 38 Average Difference: -0.733 +/- 1.705 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 34 Average Difference: -0.202 +/- 0.631 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.525 4.525 4.644 -0.119 RESID 0 (S): C 174.776 174.776 174.125 0.651 RESID 0 (S): CA 58.364 58.364 58.617 -0.253 RESID 0 (S): CB 64.049 64.049 64.272 -0.223 RESID 1 (M): N 123.174 123.174 124.867 -1.693 RESID 1 (M): HA 4.486 4.486 4.478 0.008 RESID 1 (M): C 176.177 176.177 176.026 0.151 RESID 1 (M): CA 55.804 55.804 55.057 0.747 RESID 1 (M): CB 32.941 32.941 30.116 2.825 RESID 1 (M): H 8.592 8.592 8.765 -0.173 RESID 2 (A): N 125.785 125.785 125.928 -0.143 RESID 2 (A): HA 4.293 4.293 4.437 -0.144 RESID 2 (A): C 177.812 177.812 177.676 0.136 RESID 2 (A): CA 52.809 52.809 52.562 0.247 RESID 2 (A): CB 19.224 19.224 19.756 -0.532 RESID 2 (A): H 8.337 8.337 8.076 0.261 RESID 3 (E): N 120.731 120.731 119.639 1.092 RESID 3 (E): HA 4.256 4.256 4.472 -0.216 RESID 3 (E): C 176.186 176.186 175.410 0.776 RESID 3 (E): CA 56.377 56.377 56.236 0.141 RESID 3 (E): CB 30.549 30.549 29.616 0.933 RESID 3 (E): H 8.274 8.274 8.388 -0.114 RESID 4 (A): N 125.716 125.716 127.898 -2.182 RESID 4 (A): HA 4.345 4.345 4.656 -0.311 RESID 4 (A): C 177.530 177.530 177.722 -0.192 RESID 4 (A): CA 52.413 52.413 52.541 -0.128 RESID 4 (A): CB 19.466 19.466 19.358 0.108 RESID 4 (A): H 8.271 8.271 8.505 -0.234 RESID 5 (S): N 117.161 117.161 116.060 1.101 RESID 5 (S): HA 4.724 4.724 4.842 -0.118 RESID 5 (S): C 172.661 172.661 171.984 0.677 RESID 5 (S): CA 56.354 56.354 56.207 0.147 RESID 5 (S): CB 63.442 63.442 63.649 -0.207 RESID 5 (S): H 8.259 8.259 8.098 0.161 RESID 6 (P): HA 4.414 4.414 4.408 0.006 RESID 6 (P): C 176.523 176.523 175.917 0.606 RESID 6 (P): CA 63.385 63.385 63.438 -0.053 RESID 6 (P): CB 32.187 32.187 31.383 0.804 RESID 7 (H): N 120.170 120.170 125.921 -5.751 RESID 7 (H): HA 4.980 4.980 4.783 0.197 RESID 7 (H): C 172.577 172.577 173.691 -1.114 RESID 7 (H): CA 53.492 53.492 53.708 -0.216 RESID 7 (H): CB 29.133 29.133 30.956 -1.823 RESID 7 (H): H 8.489 8.489 8.069 0.420 RESID 8 (P): HA 4.546 4.546 4.566 -0.020 RESID 8 (P): C 177.382 177.382 175.802 1.580 RESID 8 (P): CA 63.443 63.443 62.544 0.899 RESID 8 (P): CB 32.377 32.377 33.127 -0.750 RESID 9 (G): N 110.263 110.263 109.750 0.513 RESID 9 (G): C 172.859 172.859 173.429 -0.570 RESID 9 (G): CA 45.211 45.211 46.028 -0.817 RESID 9 (G): H 8.635 8.635 8.653 -0.018 RESID 10 (R): N 121.025 121.025 123.474 -2.449 RESID 10 (R): HA 4.782 4.782 4.531 0.251 RESID 10 (R): C 175.125 175.125 175.004 0.121 RESID 10 (R): CA 55.356 55.356 56.425 -1.069 RESID 10 (R): CB 32.982 32.982 29.087 3.894 RESID 10 (R): H 8.229 8.229 8.130 0.099 RESID 11 (Y): N 121.353 121.353 123.629 -2.276 RESID 11 (Y): HA 5.328 5.328 5.683 -0.355 RESID 11 (Y): C 174.229 174.229 174.885 -0.656 RESID 11 (Y): CA 57.049 57.049 56.121 0.928 RESID 11 (Y): CB 43.051 43.051 43.336 -0.285 RESID 11 (Y): H 8.692 8.692 9.281 -0.589 RESID 12 (F): N 122.456 122.456 122.068 0.388 RESID 12 (F): HA 4.884 4.884 5.353 -0.469 RESID 12 (F): C 174.224 174.224 174.680 -0.456 RESID 12 (F): CA 57.019 57.019 56.383 0.636 RESID 12 (F): CB 44.078 44.078 42.183 1.895 RESID 12 (F): H 9.415 9.415 9.053 0.362 RESID 13 (C): N 128.438 128.438 128.339 0.099 RESID 13 (C): HA 4.653 4.653 5.102 -0.449 RESID 13 (C): C 176.686 176.686 175.377 1.309 RESID 13 (C): CA 58.328 58.328 57.281 1.048 RESID 13 (C): CB 31.220 31.220 28.475 2.745 RESID 13 (C): H 7.942 7.942 8.794 -0.852 RESID 14 (H): N 126.467 126.467 125.653 0.814 RESID 14 (H): HA 4.323 4.323 4.539 -0.216 RESID 14 (H): C 175.452 175.452 176.457 -1.005 RESID 14 (H): CA 58.736 58.736 58.724 0.012 RESID 14 (H): CB 29.191 29.191 30.627 -1.435 RESID 14 (H): H 8.971 8.971 9.469 -0.498 RESID 15 (C): N 123.882 123.882 118.366 5.516 RESID 15 (C): HA 4.442 4.442 4.288 0.154 RESID 15 (C): C 176.939 176.939 176.160 0.779 RESID 15 (C): CA 61.704 61.704 61.630 0.074 RESID 15 (C): CB 28.341 28.341 28.956 -0.615 RESID 15 (C): H 9.195 9.195 8.188 1.008 RESID 16 (C): N 124.898 124.898 121.222 3.676 RESID 16 (C): HA 3.998 3.998 4.489 -0.491 RESID 16 (C): C 175.557 175.557 174.769 0.788 RESID 16 (C): CB 30.961 30.961 27.185 3.776 RESID 16 (C): H 9.794 9.794 8.077 1.717 RESID 17 (S): N 114.055 114.055 113.802 0.253 RESID 17 (S): HA 3.755 3.755 4.018 -0.263 RESID 17 (S): C 173.790 173.790 173.269 0.521 RESID 17 (S): CA 58.868 58.868 59.471 -0.603 RESID 17 (S): CB 61.703 61.703 60.643 1.060 RESID 17 (S): H 7.950 7.950 8.167 -0.217 RESID 18 (V): N 111.916 111.916 113.068 -1.152 RESID 18 (V): HA 4.458 4.458 4.347 0.111 RESID 18 (V): C 173.765 173.765 173.777 -0.012 RESID 18 (V): CA 59.032 59.032 59.583 -0.551 RESID 18 (V): CB 36.667 36.667 34.889 1.778 RESID 18 (V): H 6.438 6.438 6.996 -0.558 RESID 19 (E): N 123.431 123.431 122.174 1.257 RESID 19 (E): HA 5.023 5.023 5.138 -0.115 RESID 19 (E): C 176.506 176.506 175.831 0.675 RESID 19 (E): CA 56.818 56.818 56.377 0.441 RESID 19 (E): CB 30.165 30.165 30.366 -0.201 RESID 19 (E): H 8.346 8.346 8.408 -0.062 RESID 20 (I): N 117.751 117.751 119.711 -1.960 RESID 20 (I): HA 4.741 4.741 4.722 0.019 RESID 20 (I): C 175.511 175.511 174.025 1.486 RESID 20 (I): CA 58.945 58.945 59.076 -0.131 RESID 20 (I): CB 44.667 44.667 41.629 3.038 RESID 20 (I): H 8.537 8.537 9.030 -0.493 RESID 21 (V): N 124.220 124.220 122.417 1.803 RESID 21 (V): HA 4.586 4.586 5.069 -0.483 RESID 21 (V): C 174.640 174.640 174.192 0.448 RESID 21 (V): CA 59.718 59.718 57.739 1.980 RESID 21 (V): CB 32.503 32.503 33.057 -0.554 RESID 21 (V): H 8.203 8.203 8.410 -0.207 RESID 22 (P): HA 4.059 4.059 4.608 -0.549 RESID 22 (P): C 175.352 175.352 176.137 -0.785 RESID 22 (P): CA 62.661 62.661 62.489 0.172 RESID 22 (P): CB 32.014 32.014 32.438 -0.424 RESID 23 (R): N 121.370 121.370 122.987 -1.617 RESID 23 (R): HA 4.255 4.255 4.176 0.079 RESID 23 (R): C 175.759 175.759 176.781 -1.022 RESID 23 (R): CA 56.052 56.052 56.217 -0.165 RESID 23 (R): CB 30.886 30.886 29.163 1.723 RESID 23 (R): H 8.635 8.635 8.156 0.479 RESID 24 (L): N 127.914 127.914 127.403 0.511 RESID 24 (L): HA 4.173 4.173 3.788 0.385 RESID 24 (L): C 175.774 175.774 175.960 -0.186 RESID 24 (L): CA 52.938 52.938 58.511 -5.573 RESID 24 (L): CB 41.420 41.420 39.220 2.200 RESID 24 (L): H 8.521 8.521 8.534 -0.013 RESID 25 (P): HA 4.340 4.340 4.179 0.161 RESID 25 (P): C 176.386 176.386 176.937 -0.551 RESID 25 (P): CA 63.667 63.667 64.422 -0.755 RESID 25 (P): CB 34.676 34.676 31.766 2.910 RESID 26 (D): N 122.078 122.078 115.452 6.626 RESID 26 (D): HA 4.387 4.387 4.677 -0.290 RESID 26 (D): C 175.321 175.321 175.999 -0.678 RESID 26 (D): CA 56.355 56.355 54.318 2.037 RESID 26 (D): CB 41.066 41.066 43.601 -2.535 RESID 26 (D): H 8.752 8.752 7.803 0.949 RESID 27 (Y): N 117.607 117.607 117.487 0.120 RESID 27 (Y): HA 3.449 3.449 3.989 -0.540 RESID 27 (Y): C 173.074 173.074 174.347 -1.273 RESID 27 (Y): CA 60.437 60.437 59.383 1.054 RESID 27 (Y): CB 35.060 35.060 35.840 -0.780 RESID 27 (Y): H 8.666 8.666 8.224 0.442 RESID 28 (I): N 111.804 111.804 113.103 -1.299 RESID 28 (I): HA 4.775 4.775 4.467 0.308 RESID 28 (I): C 175.083 175.083 174.683 0.400 RESID 28 (I): CA 57.569 57.569 58.146 -0.577 RESID 28 (I): CB 42.107 42.107 41.147 0.960 RESID 28 (I): H 6.761 6.761 7.314 -0.553 RESID 29 (C): N 126.875 126.875 118.931 7.944 RESID 29 (C): HA 4.408 4.408 4.758 -0.350 RESID 29 (C): C 175.932 175.932 175.050 0.882 RESID 29 (C): CA 56.402 56.402 55.842 0.560 RESID 29 (C): CB 32.214 32.214 27.958 4.256 RESID 29 (C): H 8.783 8.783 8.712 0.071 RESID 30 (P): HA 4.382 4.382 4.459 -0.077 RESID 30 (P): C 176.824 176.824 177.408 -0.584 RESID 30 (P): CA 64.040 64.040 64.446 -0.406 RESID 30 (P): CB 32.344 32.344 31.923 0.421 RESID 31 (R): N 124.131 124.131 117.025 7.106 RESID 31 (R): HA 4.301 4.301 4.457 -0.156 RESID 31 (R): C 177.721 177.721 177.064 0.657 RESID 31 (R): CA 58.190 58.190 57.639 0.551 RESID 31 (R): CB 31.682 31.682 31.179 0.503 RESID 31 (R): H 9.604 9.604 7.684 1.920 RESID 32 (C): N 119.758 119.758 113.952 5.806 RESID 32 (C): HA 4.839 4.839 4.835 0.004 RESID 32 (C): C 176.450 176.450 174.289 2.161 RESID 32 (C): CA 58.710 58.710 57.682 1.028 RESID 32 (C): CB 33.230 33.230 29.512 3.718 RESID 32 (C): H 8.549 8.549 7.723 0.826 RESID 33 (E): N 118.109 118.109 119.905 -1.796 RESID 33 (E): HA 4.078 4.078 4.063 0.015 RESID 33 (E): C 174.739 174.739 176.061 -1.322 RESID 33 (E): CA 58.518 58.518 57.485 1.033 RESID 33 (E): CB 26.692 26.692 27.188 -0.496 RESID 33 (E): H 7.868 7.868 8.232 -0.364 RESID 34 (S): N 117.224 117.224 115.079 2.145 RESID 34 (S): HA 4.437 4.437 4.504 -0.067 RESID 34 (S): C 175.392 175.392 175.675 -0.283 RESID 34 (S): CA 59.277 59.277 59.816 -0.539 RESID 34 (S): CB 65.429 65.429 64.357 1.072 RESID 34 (S): H 8.786 8.786 7.998 0.788 RESID 35 (G): N 111.095 111.095 107.666 3.429 RESID 35 (G): C 175.730 175.730 174.587 1.143 RESID 35 (G): CA 45.241 45.241 44.693 0.548 RESID 35 (G): H 8.511 8.511 8.468 0.043 RESID 36 (F): N 126.409 126.409 125.138 1.271 RESID 36 (F): HA 5.151 5.151 4.400 0.751 RESID 36 (F): C 174.098 174.098 174.665 -0.567 RESID 36 (F): CA 55.269 55.269 58.886 -3.616 RESID 36 (F): CB 36.027 36.027 37.332 -1.305 RESID 36 (F): H 8.850 8.850 7.760 1.090 RESID 37 (I): N 117.377 117.377 115.572 1.805 RESID 37 (I): HA 5.356 5.356 5.464 -0.108 RESID 37 (I): C 175.508 175.508 174.922 0.586 RESID 37 (I): CA 58.687 58.687 58.554 0.133 RESID 37 (I): CB 41.148 41.148 42.546 -1.398 RESID 37 (I): H 7.972 7.972 7.884 0.088 RESID 38 (E): N 124.869 124.869 122.936 1.933 RESID 38 (E): HA 4.885 4.885 4.591 0.294 RESID 38 (E): C 174.300 174.300 175.322 -1.022 RESID 38 (E): CA 54.656 54.656 54.901 -0.245 RESID 38 (E): CB 34.589 34.589 32.327 2.262 RESID 38 (E): H 9.131 9.131 8.894 0.237 RESID 39 (E): N 127.840 127.840 127.073 0.767 RESID 39 (E): HA 3.848 3.848 3.179 0.669 RESID 39 (E): C 175.507 175.507 175.498 0.009 RESID 39 (E): CA 56.505 56.505 55.767 0.737 RESID 39 (E): CB 30.249 30.249 28.821 1.428 RESID 39 (E): H 8.844 8.844 8.644 0.200 N HA C CA CB H RESID 1 (M): -1.693 0.008 0.151 0.747 2.825 -0.173 RESID 2 (A): -0.143 -0.144 0.136 0.247 -0.532 0.261 RESID 3 (E): 1.092 -0.216 0.776 0.141 0.933 -0.114 RESID 4 (A): -2.182 -0.311 -0.192 -0.128 0.108 -0.234 RESID 5 (S): 1.101 -0.118 0.677 0.147 -0.207 0.161 RESID 6 (P): ----- 0.006 0.606 -0.053 0.804 ----- RESID 7 (H): -5.751 0.197 -1.114 -0.216 -1.823 0.420 RESID 8 (P): ----- -0.020 1.580 0.899 -0.750 ----- RESID 9 (G): 0.513 ----- -0.570 -0.817 ----- -0.018 RESID 10 (R): -2.449 0.251 0.121 -1.069 3.894 0.099 RESID 11 (Y): -2.276 -0.355 -0.656 0.928 -0.285 -0.589 RESID 12 (F): 0.388 -0.469 -0.456 0.636 1.895 0.362 RESID 13 (C): 0.099 -0.449 1.309 1.048 2.745 -0.852 RESID 14 (H): 0.814 -0.216 -1.005 0.012 -1.435 -0.498 RESID 15 (C): 5.516 0.154 0.779 0.074 -0.615 1.008 RESID 16 (C): 3.676 -0.491 0.788 ----- 3.776 1.717 RESID 17 (S): 0.253 -0.263 0.521 -0.603 1.060 -0.217 RESID 18 (V): -1.152 0.111 -0.012 -0.551 1.778 -0.558 RESID 19 (E): 1.257 -0.115 0.675 0.441 -0.201 -0.062 RESID 20 (I): -1.960 0.019 1.486 -0.131 3.038 -0.493 RESID 21 (V): 1.803 -0.483 0.448 1.980 -0.554 -0.207 RESID 22 (P): ----- -0.549 -0.785 0.172 -0.424 ----- RESID 23 (R): -1.617 0.079 -1.022 -0.165 1.723 0.479 RESID 24 (L): 0.511 0.385 -0.186 -5.573 2.200 -0.013 RESID 25 (P): ----- 0.161 -0.551 -0.755 2.910 ----- RESID 26 (D): 6.626 -0.290 -0.678 2.037 -2.535 0.949 RESID 27 (Y): 0.120 -0.540 -1.273 1.054 -0.780 0.442 RESID 28 (I): -1.299 0.308 0.400 -0.577 0.960 -0.553 RESID 29 (C): 7.944 -0.350 0.882 0.560 4.256 0.071 RESID 30 (P): ----- -0.077 -0.584 -0.406 0.421 ----- RESID 31 (R): 7.106 -0.156 0.657 0.551 0.503 1.920 RESID 32 (C): 5.806 0.004 2.161 1.028 3.718 0.826 RESID 33 (E): -1.796 0.015 -1.322 1.033 -0.496 -0.364 RESID 34 (S): 2.145 -0.067 -0.283 -0.539 1.072 0.788 RESID 35 (G): 3.429 ----- 1.143 0.548 ----- 0.043 RESID 36 (F): 1.271 0.751 -0.567 -3.616 -1.305 1.090 RESID 37 (I): 1.805 -0.108 0.586 0.133 -1.398 0.088 RESID 38 (E): 1.933 0.294 -1.022 -0.245 2.262 0.237 RESID 39 (E): 0.767 0.669 0.009 0.737 1.428 0.200 DATA CS_STAT_INFO N RMS: 3.134 ppm Count: 34 Average Difference: -0.990 +/- 3.018 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 42 Average Difference: 0.051 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.852 ppm Count: 40 Average Difference: -0.107 +/- 0.856 ppm DATA CS_STAT_INFO CA RMS: 1.291 ppm Count: 39 Average Difference: 0.014 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 1.917 ppm Count: 38 Average Difference: -0.809 +/- 1.762 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 34 Average Difference: -0.183 +/- 0.636 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.525 4.525 4.006 0.519 RESID 0 (S): C 174.776 174.776 176.009 -1.233 RESID 0 (S): CA 58.364 58.364 60.882 -2.518 RESID 0 (S): CB 64.049 64.049 62.238 1.811 RESID 1 (M): N 123.174 123.174 121.535 1.639 RESID 1 (M): HA 4.486 4.486 4.434 0.052 RESID 1 (M): C 176.177 176.177 176.608 -0.431 RESID 1 (M): CA 55.804 55.804 56.657 -0.853 RESID 1 (M): CB 32.941 32.941 33.097 -0.156 RESID 1 (M): H 8.592 8.592 7.982 0.610 RESID 2 (A): N 125.785 125.785 120.406 5.379 RESID 2 (A): HA 4.293 4.293 4.474 -0.181 RESID 2 (A): C 177.812 177.812 177.909 -0.097 RESID 2 (A): CA 52.809 52.809 52.145 0.664 RESID 2 (A): CB 19.224 19.224 18.740 0.484 RESID 2 (A): H 8.337 8.337 7.410 0.927 RESID 3 (E): N 120.731 120.731 118.880 1.851 RESID 3 (E): HA 4.256 4.256 4.479 -0.223 RESID 3 (E): C 176.186 176.186 176.040 0.146 RESID 3 (E): CA 56.377 56.377 56.191 0.187 RESID 3 (E): CB 30.549 30.549 29.846 0.703 RESID 3 (E): H 8.274 8.274 7.662 0.612 RESID 4 (A): N 125.716 125.716 122.089 3.627 RESID 4 (A): HA 4.345 4.345 4.511 -0.166 RESID 4 (A): C 177.530 177.530 177.560 -0.030 RESID 4 (A): CA 52.413 52.413 51.828 0.584 RESID 4 (A): CB 19.466 19.466 19.063 0.403 RESID 4 (A): H 8.271 8.271 8.007 0.264 RESID 5 (S): N 117.161 117.161 116.544 0.617 RESID 5 (S): HA 4.724 4.724 4.411 0.313 RESID 5 (S): C 172.661 172.661 173.688 -1.027 RESID 5 (S): CA 56.354 56.354 59.457 -3.103 RESID 5 (S): CB 63.442 63.442 62.275 1.167 RESID 5 (S): H 8.259 8.259 8.394 -0.135 RESID 6 (P): HA 4.414 4.414 4.457 -0.043 RESID 6 (P): C 176.523 176.523 176.017 0.506 RESID 6 (P): CA 63.385 63.385 63.225 0.160 RESID 6 (P): CB 32.187 32.187 32.165 0.022 RESID 7 (H): N 120.170 120.170 122.661 -2.491 RESID 7 (H): HA 4.980 4.980 4.812 0.168 RESID 7 (H): C 172.577 172.577 174.355 -1.778 RESID 7 (H): CA 53.492 53.492 53.378 0.114 RESID 7 (H): CB 29.133 29.133 29.505 -0.372 RESID 7 (H): H 8.489 8.489 8.164 0.325 RESID 8 (P): HA 4.546 4.546 4.565 -0.019 RESID 8 (P): C 177.382 177.382 176.381 1.001 RESID 8 (P): CA 63.443 63.443 62.901 0.542 RESID 8 (P): CB 32.377 32.377 32.700 -0.323 RESID 9 (G): N 110.263 110.263 107.359 2.904 RESID 9 (G): C 172.859 172.859 173.259 -0.400 RESID 9 (G): CA 45.211 45.211 46.066 -0.856 RESID 9 (G): H 8.635 8.635 8.961 -0.326 RESID 10 (R): N 121.025 121.025 122.875 -1.850 RESID 10 (R): HA 4.782 4.782 5.109 -0.327 RESID 10 (R): C 175.125 175.125 174.852 0.273 RESID 10 (R): CA 55.356 55.356 55.831 -0.475 RESID 10 (R): CB 32.982 32.982 29.427 3.555 RESID 10 (R): H 8.229 8.229 7.957 0.272 RESID 11 (Y): N 121.353 121.353 123.673 -2.320 RESID 11 (Y): HA 5.328 5.328 5.699 -0.371 RESID 11 (Y): C 174.229 174.229 174.738 -0.509 RESID 11 (Y): CA 57.049 57.049 56.020 1.029 RESID 11 (Y): CB 43.051 43.051 43.478 -0.427 RESID 11 (Y): H 8.692 8.692 9.442 -0.750 RESID 12 (F): N 122.456 122.456 122.256 0.200 RESID 12 (F): HA 4.884 4.884 5.319 -0.435 RESID 12 (F): C 174.224 174.224 174.979 -0.755 RESID 12 (F): CA 57.019 57.019 56.419 0.600 RESID 12 (F): CB 44.078 44.078 41.859 2.219 RESID 12 (F): H 9.415 9.415 9.057 0.358 RESID 13 (C): N 128.438 128.438 128.510 -0.072 RESID 13 (C): HA 4.653 4.653 4.936 -0.283 RESID 13 (C): C 176.686 176.686 175.936 0.750 RESID 13 (C): CA 58.328 58.328 57.906 0.422 RESID 13 (C): CB 31.220 31.220 27.448 3.772 RESID 13 (C): H 7.942 7.942 8.989 -1.047 RESID 14 (H): N 126.467 126.467 126.528 -0.061 RESID 14 (H): HA 4.323 4.323 4.500 -0.177 RESID 14 (H): C 175.452 175.452 176.577 -1.125 RESID 14 (H): CA 58.736 58.736 58.636 0.100 RESID 14 (H): CB 29.191 29.191 30.248 -1.058 RESID 14 (H): H 8.971 8.971 9.619 -0.648 RESID 15 (C): N 123.882 123.882 117.415 6.467 RESID 15 (C): HA 4.442 4.442 4.315 0.127 RESID 15 (C): C 176.939 176.939 175.771 1.168 RESID 15 (C): CA 61.704 61.704 61.517 0.187 RESID 15 (C): CB 28.341 28.341 28.905 -0.564 RESID 15 (C): H 9.195 9.195 8.298 0.897 RESID 16 (C): N 124.898 124.898 119.374 5.524 RESID 16 (C): HA 3.998 3.998 4.582 -0.584 RESID 16 (C): C 175.557 175.557 174.676 0.881 RESID 16 (C): CB 30.961 30.961 27.757 3.204 RESID 16 (C): H 9.794 9.794 8.107 1.687 RESID 17 (S): N 114.055 114.055 114.566 -0.511 RESID 17 (S): HA 3.755 3.755 4.153 -0.398 RESID 17 (S): C 173.790 173.790 173.253 0.537 RESID 17 (S): CA 58.868 58.868 59.576 -0.708 RESID 17 (S): CB 61.703 61.703 60.605 1.098 RESID 17 (S): H 7.950 7.950 8.280 -0.330 RESID 18 (V): N 111.916 111.916 112.503 -0.587 RESID 18 (V): HA 4.458 4.458 4.206 0.252 RESID 18 (V): C 173.765 173.765 173.433 0.332 RESID 18 (V): CA 59.032 59.032 59.623 -0.591 RESID 18 (V): CB 36.667 36.667 35.120 1.547 RESID 18 (V): H 6.438 6.438 7.085 -0.647 RESID 19 (E): N 123.431 123.431 122.083 1.348 RESID 19 (E): HA 5.023 5.023 5.201 -0.178 RESID 19 (E): C 176.506 176.506 176.031 0.475 RESID 19 (E): CA 56.818 56.818 55.695 1.123 RESID 19 (E): CB 30.165 30.165 30.479 -0.314 RESID 19 (E): H 8.346 8.346 8.352 -0.006 RESID 20 (I): N 117.751 117.751 121.256 -3.505 RESID 20 (I): HA 4.741 4.741 4.793 -0.052 RESID 20 (I): C 175.511 175.511 173.781 1.730 RESID 20 (I): CA 58.945 58.945 59.460 -0.515 RESID 20 (I): CB 44.667 44.667 41.642 3.025 RESID 20 (I): H 8.537 8.537 8.838 -0.301 RESID 21 (V): N 124.220 124.220 121.986 2.234 RESID 21 (V): HA 4.586 4.586 5.185 -0.599 RESID 21 (V): C 174.640 174.640 174.159 0.481 RESID 21 (V): CA 59.718 59.718 57.908 1.810 RESID 21 (V): CB 32.503 32.503 33.224 -0.721 RESID 21 (V): H 8.203 8.203 8.382 -0.179 RESID 22 (P): HA 4.059 4.059 4.679 -0.620 RESID 22 (P): C 175.352 175.352 176.138 -0.786 RESID 22 (P): CA 62.661 62.661 62.583 0.078 RESID 22 (P): CB 32.014 32.014 32.316 -0.302 RESID 23 (R): N 121.370 121.370 122.319 -0.949 RESID 23 (R): HA 4.255 4.255 4.220 0.035 RESID 23 (R): C 175.759 175.759 176.553 -0.794 RESID 23 (R): CA 56.052 56.052 56.022 0.030 RESID 23 (R): CB 30.886 30.886 29.194 1.692 RESID 23 (R): H 8.635 8.635 8.109 0.526 RESID 24 (L): N 127.914 127.914 127.213 0.701 RESID 24 (L): HA 4.173 4.173 3.762 0.411 RESID 24 (L): C 175.774 175.774 175.880 -0.106 RESID 24 (L): CA 52.938 52.938 58.469 -5.531 RESID 24 (L): CB 41.420 41.420 39.266 2.154 RESID 24 (L): H 8.521 8.521 8.651 -0.130 RESID 25 (P): HA 4.340 4.340 4.167 0.173 RESID 25 (P): C 176.386 176.386 176.976 -0.590 RESID 25 (P): CA 63.667 63.667 64.470 -0.803 RESID 25 (P): CB 34.676 34.676 31.712 2.963 RESID 26 (D): N 122.078 122.078 115.559 6.519 RESID 26 (D): HA 4.387 4.387 4.668 -0.281 RESID 26 (D): C 175.321 175.321 176.029 -0.708 RESID 26 (D): CA 56.355 56.355 54.340 2.015 RESID 26 (D): CB 41.066 41.066 42.902 -1.836 RESID 26 (D): H 8.752 8.752 7.624 1.128 RESID 27 (Y): N 117.607 117.607 117.329 0.278 RESID 27 (Y): HA 3.449 3.449 3.986 -0.537 RESID 27 (Y): C 173.074 173.074 174.304 -1.230 RESID 27 (Y): CA 60.437 60.437 59.370 1.067 RESID 27 (Y): CB 35.060 35.060 35.839 -0.779 RESID 27 (Y): H 8.666 8.666 8.082 0.584 RESID 28 (I): N 111.804 111.804 112.551 -0.747 RESID 28 (I): HA 4.775 4.775 4.565 0.210 RESID 28 (I): C 175.083 175.083 174.497 0.586 RESID 28 (I): CA 57.569 57.569 58.535 -0.966 RESID 28 (I): CB 42.107 42.107 41.209 0.898 RESID 28 (I): H 6.761 6.761 7.268 -0.507 RESID 29 (C): N 126.875 126.875 118.994 7.881 RESID 29 (C): HA 4.408 4.408 4.784 -0.376 RESID 29 (C): C 175.932 175.932 175.048 0.884 RESID 29 (C): CA 56.402 56.402 55.827 0.575 RESID 29 (C): CB 32.214 32.214 28.126 4.088 RESID 29 (C): H 8.783 8.783 8.764 0.019 RESID 30 (P): HA 4.382 4.382 4.477 -0.095 RESID 30 (P): C 176.824 176.824 177.158 -0.334 RESID 30 (P): CA 64.040 64.040 64.402 -0.362 RESID 30 (P): CB 32.344 32.344 31.868 0.476 RESID 31 (R): N 124.131 124.131 117.007 7.124 RESID 31 (R): HA 4.301 4.301 4.424 -0.123 RESID 31 (R): C 177.721 177.721 177.153 0.568 RESID 31 (R): CA 58.190 58.190 57.623 0.567 RESID 31 (R): CB 31.682 31.682 31.004 0.678 RESID 31 (R): H 9.604 9.604 7.709 1.895 RESID 32 (C): N 119.758 119.758 113.896 5.862 RESID 32 (C): HA 4.839 4.839 4.832 0.007 RESID 32 (C): C 176.450 176.450 174.381 2.069 RESID 32 (C): CA 58.710 58.710 57.672 1.038 RESID 32 (C): CB 33.230 33.230 29.561 3.669 RESID 32 (C): H 8.549 8.549 7.744 0.805 RESID 33 (E): N 118.109 118.109 120.086 -1.977 RESID 33 (E): HA 4.078 4.078 4.130 -0.052 RESID 33 (E): C 174.739 174.739 176.075 -1.336 RESID 33 (E): CA 58.518 58.518 57.508 1.010 RESID 33 (E): CB 26.692 26.692 27.435 -0.743 RESID 33 (E): H 7.868 7.868 8.200 -0.332 RESID 34 (S): N 117.224 117.224 115.026 2.198 RESID 34 (S): HA 4.437 4.437 4.503 -0.066 RESID 34 (S): C 175.392 175.392 175.610 -0.218 RESID 34 (S): CA 59.277 59.277 59.755 -0.478 RESID 34 (S): CB 65.429 65.429 64.404 1.025 RESID 34 (S): H 8.786 8.786 7.928 0.858 RESID 35 (G): N 111.095 111.095 107.528 3.567 RESID 35 (G): C 175.730 175.730 174.368 1.362 RESID 35 (G): CA 45.241 45.241 44.702 0.539 RESID 35 (G): H 8.511 8.511 8.571 -0.060 RESID 36 (F): N 126.409 126.409 124.996 1.413 RESID 36 (F): HA 5.151 5.151 4.461 0.690 RESID 36 (F): C 174.098 174.098 174.228 -0.130 RESID 36 (F): CA 55.269 55.269 59.207 -3.938 RESID 36 (F): CB 36.027 36.027 37.417 -1.391 RESID 36 (F): H 8.850 8.850 7.657 1.193 RESID 37 (I): N 117.377 117.377 115.677 1.700 RESID 37 (I): HA 5.356 5.356 5.249 0.107 RESID 37 (I): C 175.508 175.508 174.882 0.626 RESID 37 (I): CA 58.687 58.687 58.530 0.157 RESID 37 (I): CB 41.148 41.148 42.565 -1.417 RESID 37 (I): H 7.972 7.972 7.799 0.173 RESID 38 (E): N 124.869 124.869 122.426 2.443 RESID 38 (E): HA 4.885 4.885 4.591 0.294 RESID 38 (E): C 174.300 174.300 175.410 -1.110 RESID 38 (E): CA 54.656 54.656 54.245 0.411 RESID 38 (E): CB 34.589 34.589 31.663 2.926 RESID 38 (E): H 9.131 9.131 8.727 0.404 RESID 39 (E): N 127.840 127.840 127.313 0.527 RESID 39 (E): HA 3.848 3.848 3.132 0.716 RESID 39 (E): C 175.507 175.507 175.608 -0.101 RESID 39 (E): CA 56.505 56.505 55.715 0.790 RESID 39 (E): CB 30.249 30.249 28.820 1.429 RESID 39 (E): H 8.844 8.844 8.682 0.162 N HA C CA CB H RESID 1 (M): 1.639 0.052 -0.431 -0.853 -0.156 0.610 RESID 2 (A): 5.379 -0.181 -0.097 0.664 0.484 0.927 RESID 3 (E): 1.851 -0.223 0.146 0.187 0.703 0.612 RESID 4 (A): 3.627 -0.166 -0.030 0.584 0.403 0.264 RESID 5 (S): 0.617 0.313 -1.027 -3.103 1.167 -0.135 RESID 6 (P): ----- -0.043 0.506 0.160 0.022 ----- RESID 7 (H): -2.491 0.168 -1.778 0.114 -0.372 0.325 RESID 8 (P): ----- -0.019 1.001 0.542 -0.323 ----- RESID 9 (G): 2.904 ----- -0.400 -0.856 ----- -0.326 RESID 10 (R): -1.850 -0.327 0.273 -0.475 3.555 0.272 RESID 11 (Y): -2.320 -0.371 -0.509 1.029 -0.427 -0.750 RESID 12 (F): 0.200 -0.435 -0.755 0.600 2.219 0.358 RESID 13 (C): -0.072 -0.283 0.750 0.422 3.772 -1.047 RESID 14 (H): -0.061 -0.177 -1.125 0.100 -1.058 -0.648 RESID 15 (C): 6.467 0.127 1.168 0.187 -0.564 0.897 RESID 16 (C): 5.524 -0.584 0.881 ----- 3.204 1.687 RESID 17 (S): -0.511 -0.398 0.537 -0.708 1.098 -0.330 RESID 18 (V): -0.587 0.252 0.332 -0.591 1.547 -0.647 RESID 19 (E): 1.348 -0.178 0.475 1.123 -0.314 -0.006 RESID 20 (I): -3.505 -0.052 1.730 -0.515 3.025 -0.301 RESID 21 (V): 2.234 -0.599 0.481 1.810 -0.721 -0.179 RESID 22 (P): ----- -0.620 -0.786 0.078 -0.302 ----- RESID 23 (R): -0.949 0.035 -0.794 0.030 1.692 0.526 RESID 24 (L): 0.701 0.411 -0.106 -5.531 2.154 -0.130 RESID 25 (P): ----- 0.173 -0.590 -0.803 2.963 ----- RESID 26 (D): 6.519 -0.281 -0.708 2.015 -1.836 1.128 RESID 27 (Y): 0.278 -0.537 -1.230 1.067 -0.779 0.584 RESID 28 (I): -0.747 0.210 0.586 -0.966 0.898 -0.507 RESID 29 (C): 7.881 -0.376 0.884 0.575 4.088 0.019 RESID 30 (P): ----- -0.095 -0.334 -0.362 0.476 ----- RESID 31 (R): 7.124 -0.123 0.568 0.567 0.678 1.895 RESID 32 (C): 5.862 0.007 2.069 1.038 3.669 0.805 RESID 33 (E): -1.977 -0.052 -1.336 1.010 -0.743 -0.332 RESID 34 (S): 2.198 -0.066 -0.218 -0.478 1.025 0.858 RESID 35 (G): 3.567 ----- 1.362 0.539 ----- -0.060 RESID 36 (F): 1.413 0.690 -0.130 -3.938 -1.391 1.193 RESID 37 (I): 1.700 0.107 0.626 0.157 -1.417 0.173 RESID 38 (E): 2.443 0.294 -1.110 0.411 2.926 0.404 RESID 39 (E): 0.527 0.716 -0.101 0.790 1.429 0.162 DATA CS_STAT_INFO N RMS: 3.380 ppm Count: 34 Average Difference: -1.675 +/- 2.980 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 42 Average Difference: 0.045 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 40 Average Difference: 0.011 +/- 0.890 ppm DATA CS_STAT_INFO CA RMS: 1.461 ppm Count: 39 Average Difference: 0.151 +/- 1.472 ppm DATA CS_STAT_INFO CB RMS: 1.857 ppm Count: 38 Average Difference: -0.911 +/- 1.640 ppm DATA CS_STAT_INFO HN RMS: 0.715 ppm Count: 34 Average Difference: -0.244 +/- 0.682 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.525 4.525 4.789 -0.264 RESID 0 (S): C 174.776 174.776 174.947 -0.171 RESID 0 (S): CA 58.364 58.364 57.180 1.184 RESID 0 (S): CB 64.049 64.049 65.377 -1.328 RESID 1 (M): N 123.174 123.174 125.062 -1.888 RESID 1 (M): HA 4.486 4.486 4.566 -0.080 RESID 1 (M): C 176.177 176.177 175.633 0.544 RESID 1 (M): CA 55.804 55.804 55.804 -0.000 RESID 1 (M): CB 32.941 32.941 29.991 2.950 RESID 1 (M): H 8.592 8.592 9.183 -0.591 RESID 2 (A): N 125.785 125.785 125.087 0.698 RESID 2 (A): HA 4.293 4.293 4.451 -0.158 RESID 2 (A): C 177.812 177.812 178.380 -0.568 RESID 2 (A): CA 52.809 52.809 53.632 -0.823 RESID 2 (A): CB 19.224 19.224 19.585 -0.361 RESID 2 (A): H 8.337 8.337 8.567 -0.230 RESID 3 (E): N 120.731 120.731 120.478 0.253 RESID 3 (E): HA 4.256 4.256 4.176 0.080 RESID 3 (E): C 176.186 176.186 177.273 -1.087 RESID 3 (E): CA 56.377 56.377 58.233 -1.856 RESID 3 (E): CB 30.549 30.549 30.081 0.469 RESID 3 (E): H 8.274 8.274 8.039 0.235 RESID 4 (A): N 125.716 125.716 123.283 2.433 RESID 4 (A): HA 4.345 4.345 4.580 -0.235 RESID 4 (A): C 177.530 177.530 176.030 1.500 RESID 4 (A): CA 52.413 52.413 51.595 0.818 RESID 4 (A): CB 19.466 19.466 18.737 0.729 RESID 4 (A): H 8.271 8.271 7.707 0.564 RESID 5 (S): N 117.161 117.161 116.768 0.393 RESID 5 (S): HA 4.724 4.724 4.366 0.358 RESID 5 (S): C 172.661 172.661 173.493 -0.832 RESID 5 (S): CA 56.354 56.354 57.850 -1.496 RESID 5 (S): CB 63.442 63.442 64.346 -0.904 RESID 5 (S): H 8.259 8.259 8.262 -0.003 RESID 6 (P): HA 4.414 4.414 4.684 -0.270 RESID 6 (P): C 176.523 176.523 175.957 0.566 RESID 6 (P): CA 63.385 63.385 62.436 0.949 RESID 6 (P): CB 32.187 32.187 31.108 1.079 RESID 7 (H): N 120.170 120.170 118.384 1.786 RESID 7 (H): HA 4.980 4.980 4.335 0.645 RESID 7 (H): C 172.577 172.577 172.778 -0.201 RESID 7 (H): CA 53.492 53.492 55.766 -2.274 RESID 7 (H): CB 29.133 29.133 29.633 -0.500 RESID 7 (H): H 8.489 8.489 7.902 0.587 RESID 8 (P): HA 4.546 4.546 4.490 0.056 RESID 8 (P): C 177.382 177.382 176.452 0.930 RESID 8 (P): CA 63.443 63.443 63.160 0.283 RESID 8 (P): CB 32.377 32.377 32.373 0.004 RESID 9 (G): N 110.263 110.263 109.656 0.607 RESID 9 (G): C 172.859 172.859 173.296 -0.437 RESID 9 (G): CA 45.211 45.211 46.169 -0.958 RESID 9 (G): H 8.635 8.635 8.929 -0.294 RESID 10 (R): N 121.025 121.025 123.209 -2.184 RESID 10 (R): HA 4.782 4.782 4.786 -0.004 RESID 10 (R): C 175.125 175.125 174.809 0.316 RESID 10 (R): CA 55.356 55.356 56.068 -0.712 RESID 10 (R): CB 32.982 32.982 29.165 3.817 RESID 10 (R): H 8.229 8.229 8.063 0.166 RESID 11 (Y): N 121.353 121.353 123.660 -2.307 RESID 11 (Y): HA 5.328 5.328 5.711 -0.383 RESID 11 (Y): C 174.229 174.229 174.736 -0.507 RESID 11 (Y): CA 57.049 57.049 56.058 0.991 RESID 11 (Y): CB 43.051 43.051 43.541 -0.490 RESID 11 (Y): H 8.692 8.692 9.386 -0.694 RESID 12 (F): N 122.456 122.456 122.098 0.358 RESID 12 (F): HA 4.884 4.884 5.303 -0.419 RESID 12 (F): C 174.224 174.224 174.839 -0.615 RESID 12 (F): CA 57.019 57.019 56.417 0.602 RESID 12 (F): CB 44.078 44.078 41.842 2.236 RESID 12 (F): H 9.415 9.415 9.102 0.313 RESID 13 (C): N 128.438 128.438 128.579 -0.141 RESID 13 (C): HA 4.653 4.653 4.990 -0.337 RESID 13 (C): C 176.686 176.686 175.314 1.372 RESID 13 (C): CA 58.328 58.328 57.699 0.629 RESID 13 (C): CB 31.220 31.220 27.974 3.246 RESID 13 (C): H 7.942 7.942 8.921 -0.979 RESID 14 (H): N 126.467 126.467 126.421 0.046 RESID 14 (H): HA 4.323 4.323 4.635 -0.312 RESID 14 (H): C 175.452 175.452 175.913 -0.461 RESID 14 (H): CA 58.736 58.736 58.098 0.638 RESID 14 (H): CB 29.191 29.191 30.518 -1.327 RESID 14 (H): H 8.971 8.971 9.449 -0.478 RESID 15 (C): N 123.882 123.882 117.727 6.155 RESID 15 (C): HA 4.442 4.442 4.407 0.035 RESID 15 (C): C 176.939 176.939 175.838 1.101 RESID 15 (C): CA 61.704 61.704 61.259 0.445 RESID 15 (C): CB 28.341 28.341 28.200 0.141 RESID 15 (C): H 9.195 9.195 8.224 0.971 RESID 16 (C): N 124.898 124.898 119.934 4.964 RESID 16 (C): HA 3.998 3.998 4.563 -0.565 RESID 16 (C): C 175.557 175.557 174.636 0.921 RESID 16 (C): CB 30.961 30.961 27.695 3.266 RESID 16 (C): H 9.794 9.794 7.949 1.845 RESID 17 (S): N 114.055 114.055 114.086 -0.031 RESID 17 (S): HA 3.755 3.755 4.069 -0.314 RESID 17 (S): C 173.790 173.790 173.230 0.560 RESID 17 (S): CA 58.868 58.868 59.678 -0.810 RESID 17 (S): CB 61.703 61.703 60.336 1.367 RESID 17 (S): H 7.950 7.950 8.170 -0.220 RESID 18 (V): N 111.916 111.916 111.958 -0.042 RESID 18 (V): HA 4.458 4.458 4.246 0.212 RESID 18 (V): C 173.765 173.765 173.606 0.159 RESID 18 (V): CA 59.032 59.032 59.049 -0.017 RESID 18 (V): CB 36.667 36.667 35.446 1.222 RESID 18 (V): H 6.438 6.438 7.021 -0.583 RESID 19 (E): N 123.431 123.431 123.251 0.180 RESID 19 (E): HA 5.023 5.023 4.990 0.033 RESID 19 (E): C 176.506 176.506 175.635 0.871 RESID 19 (E): CA 56.818 56.818 56.347 0.471 RESID 19 (E): CB 30.165 30.165 30.595 -0.430 RESID 19 (E): H 8.346 8.346 8.333 0.013 RESID 20 (I): N 117.751 117.751 119.922 -2.171 RESID 20 (I): HA 4.741 4.741 4.578 0.163 RESID 20 (I): C 175.511 175.511 173.734 1.777 RESID 20 (I): CA 58.945 58.945 59.142 -0.197 RESID 20 (I): CB 44.667 44.667 41.896 2.771 RESID 20 (I): H 8.537 8.537 9.236 -0.699 RESID 21 (V): N 124.220 124.220 121.785 2.435 RESID 21 (V): HA 4.586 4.586 5.317 -0.731 RESID 21 (V): C 174.640 174.640 173.814 0.826 RESID 21 (V): CA 59.718 59.718 57.785 1.933 RESID 21 (V): CB 32.503 32.503 33.982 -1.479 RESID 21 (V): H 8.203 8.203 8.384 -0.181 RESID 22 (P): HA 4.059 4.059 4.630 -0.571 RESID 22 (P): C 175.352 175.352 176.048 -0.696 RESID 22 (P): CA 62.661 62.661 62.654 0.007 RESID 22 (P): CB 32.014 32.014 32.294 -0.280 RESID 23 (R): N 121.370 121.370 121.950 -0.580 RESID 23 (R): HA 4.255 4.255 4.299 -0.044 RESID 23 (R): C 175.759 175.759 176.589 -0.830 RESID 23 (R): CA 56.052 56.052 55.819 0.233 RESID 23 (R): CB 30.886 30.886 29.269 1.617 RESID 23 (R): H 8.635 8.635 8.156 0.479 RESID 24 (L): N 127.914 127.914 127.195 0.719 RESID 24 (L): HA 4.173 4.173 3.748 0.425 RESID 24 (L): C 175.774 175.774 175.905 -0.131 RESID 24 (L): CA 52.938 52.938 58.505 -5.567 RESID 24 (L): CB 41.420 41.420 39.268 2.152 RESID 24 (L): H 8.521 8.521 8.699 -0.178 RESID 25 (P): HA 4.340 4.340 4.188 0.152 RESID 25 (P): C 176.386 176.386 176.999 -0.613 RESID 25 (P): CA 63.667 63.667 64.440 -0.773 RESID 25 (P): CB 34.676 34.676 31.748 2.928 RESID 26 (D): N 122.078 122.078 115.603 6.475 RESID 26 (D): HA 4.387 4.387 4.668 -0.281 RESID 26 (D): C 175.321 175.321 176.082 -0.761 RESID 26 (D): CA 56.355 56.355 54.415 1.940 RESID 26 (D): CB 41.066 41.066 43.167 -2.101 RESID 26 (D): H 8.752 8.752 7.698 1.054 RESID 27 (Y): N 117.607 117.607 117.210 0.397 RESID 27 (Y): HA 3.449 3.449 3.979 -0.530 RESID 27 (Y): C 173.074 173.074 174.365 -1.291 RESID 27 (Y): CA 60.437 60.437 59.331 1.107 RESID 27 (Y): CB 35.060 35.060 35.849 -0.789 RESID 27 (Y): H 8.666 8.666 8.128 0.538 RESID 28 (I): N 111.804 111.804 113.001 -1.197 RESID 28 (I): HA 4.775 4.775 4.522 0.253 RESID 28 (I): C 175.083 175.083 174.642 0.441 RESID 28 (I): CA 57.569 57.569 58.637 -1.068 RESID 28 (I): CB 42.107 42.107 40.923 1.184 RESID 28 (I): H 6.761 6.761 7.251 -0.490 RESID 29 (C): N 126.875 126.875 119.079 7.796 RESID 29 (C): HA 4.408 4.408 4.760 -0.352 RESID 29 (C): C 175.932 175.932 175.201 0.731 RESID 29 (C): CA 56.402 56.402 55.741 0.661 RESID 29 (C): CB 32.214 32.214 28.003 4.211 RESID 29 (C): H 8.783 8.783 8.735 0.048 RESID 30 (P): HA 4.382 4.382 4.392 -0.010 RESID 30 (P): C 176.824 176.824 177.769 -0.945 RESID 30 (P): CA 64.040 64.040 64.730 -0.689 RESID 30 (P): CB 32.344 32.344 31.968 0.376 RESID 31 (R): N 124.131 124.131 117.555 6.576 RESID 31 (R): HA 4.301 4.301 4.392 -0.091 RESID 31 (R): C 177.721 177.721 177.233 0.488 RESID 31 (R): CA 58.190 58.190 58.074 0.116 RESID 31 (R): CB 31.682 31.682 30.648 1.034 RESID 31 (R): H 9.604 9.604 7.756 1.848 RESID 32 (C): N 119.758 119.758 113.553 6.205 RESID 32 (C): HA 4.839 4.839 4.854 -0.015 RESID 32 (C): C 176.450 176.450 174.569 1.881 RESID 32 (C): CA 58.710 58.710 57.572 1.138 RESID 32 (C): CB 33.230 33.230 29.344 3.886 RESID 32 (C): H 8.549 8.549 7.767 0.782 RESID 33 (E): N 118.109 118.109 119.773 -1.664 RESID 33 (E): HA 4.078 4.078 4.029 0.049 RESID 33 (E): C 174.739 174.739 176.082 -1.343 RESID 33 (E): CA 58.518 58.518 57.563 0.955 RESID 33 (E): CB 26.692 26.692 27.149 -0.457 RESID 33 (E): H 7.868 7.868 8.236 -0.368 RESID 34 (S): N 117.224 117.224 114.798 2.426 RESID 34 (S): HA 4.437 4.437 4.468 -0.032 RESID 34 (S): C 175.392 175.392 175.514 -0.122 RESID 34 (S): CA 59.277 59.277 59.871 -0.594 RESID 34 (S): CB 65.429 65.429 64.332 1.097 RESID 34 (S): H 8.786 8.786 7.982 0.804 RESID 35 (G): N 111.095 111.095 107.649 3.446 RESID 35 (G): C 175.730 175.730 174.207 1.523 RESID 35 (G): CA 45.241 45.241 44.593 0.648 RESID 35 (G): H 8.511 8.511 8.472 0.039 RESID 36 (F): N 126.409 126.409 125.114 1.295 RESID 36 (F): HA 5.151 5.151 4.449 0.702 RESID 36 (F): C 174.098 174.098 174.801 -0.703 RESID 36 (F): CA 55.269 55.269 59.130 -3.861 RESID 36 (F): CB 36.027 36.027 37.810 -1.783 RESID 36 (F): H 8.850 8.850 7.640 1.210 RESID 37 (I): N 117.377 117.377 116.230 1.147 RESID 37 (I): HA 5.356 5.356 5.365 -0.009 RESID 37 (I): C 175.508 175.508 174.748 0.760 RESID 37 (I): CA 58.687 58.687 58.758 -0.070 RESID 37 (I): CB 41.148 41.148 42.686 -1.538 RESID 37 (I): H 7.972 7.972 7.833 0.139 RESID 38 (E): N 124.869 124.869 122.695 2.174 RESID 38 (E): HA 4.885 4.885 4.615 0.270 RESID 38 (E): C 174.300 174.300 175.353 -1.053 RESID 38 (E): CA 54.656 54.656 54.914 -0.258 RESID 38 (E): CB 34.589 34.589 32.417 2.171 RESID 38 (E): H 9.131 9.131 8.814 0.317 RESID 39 (E): N 127.840 127.840 126.934 0.906 RESID 39 (E): HA 3.848 3.848 3.146 0.702 RESID 39 (E): C 175.507 175.507 175.617 -0.110 RESID 39 (E): CA 56.505 56.505 55.695 0.810 RESID 39 (E): CB 30.249 30.249 28.884 1.365 RESID 39 (E): H 8.844 8.844 8.661 0.183 N HA C CA CB H RESID 1 (M): -1.888 -0.080 0.544 -0.000 2.950 -0.591 RESID 2 (A): 0.698 -0.158 -0.568 -0.823 -0.361 -0.230 RESID 3 (E): 0.253 0.080 -1.087 -1.856 0.469 0.235 RESID 4 (A): 2.433 -0.235 1.500 0.818 0.729 0.564 RESID 5 (S): 0.393 0.358 -0.832 -1.496 -0.904 -0.003 RESID 6 (P): ----- -0.270 0.566 0.949 1.079 ----- RESID 7 (H): 1.786 0.645 -0.201 -2.274 -0.500 0.587 RESID 8 (P): ----- 0.056 0.930 0.283 0.004 ----- RESID 9 (G): 0.607 ----- -0.437 -0.958 ----- -0.294 RESID 10 (R): -2.184 -0.004 0.316 -0.712 3.817 0.166 RESID 11 (Y): -2.307 -0.383 -0.507 0.991 -0.490 -0.694 RESID 12 (F): 0.358 -0.419 -0.615 0.602 2.236 0.313 RESID 13 (C): -0.141 -0.337 1.372 0.629 3.246 -0.979 RESID 14 (H): 0.046 -0.312 -0.461 0.638 -1.327 -0.478 RESID 15 (C): 6.155 0.035 1.101 0.445 0.141 0.971 RESID 16 (C): 4.964 -0.565 0.921 ----- 3.266 1.845 RESID 17 (S): -0.031 -0.314 0.560 -0.810 1.367 -0.220 RESID 18 (V): -0.042 0.212 0.159 -0.017 1.222 -0.583 RESID 19 (E): 0.180 0.033 0.871 0.471 -0.430 0.013 RESID 20 (I): -2.171 0.163 1.777 -0.197 2.771 -0.699 RESID 21 (V): 2.435 -0.731 0.826 1.933 -1.479 -0.181 RESID 22 (P): ----- -0.571 -0.696 0.007 -0.280 ----- RESID 23 (R): -0.580 -0.044 -0.830 0.233 1.617 0.479 RESID 24 (L): 0.719 0.425 -0.131 -5.567 2.152 -0.178 RESID 25 (P): ----- 0.152 -0.613 -0.773 2.928 ----- RESID 26 (D): 6.475 -0.281 -0.761 1.940 -2.101 1.054 RESID 27 (Y): 0.397 -0.530 -1.291 1.107 -0.789 0.538 RESID 28 (I): -1.197 0.253 0.441 -1.068 1.184 -0.490 RESID 29 (C): 7.796 -0.352 0.731 0.661 4.211 0.048 RESID 30 (P): ----- -0.010 -0.945 -0.689 0.376 ----- RESID 31 (R): 6.576 -0.091 0.488 0.116 1.034 1.848 RESID 32 (C): 6.205 -0.015 1.881 1.138 3.886 0.782 RESID 33 (E): -1.664 0.049 -1.343 0.955 -0.457 -0.368 RESID 34 (S): 2.426 -0.032 -0.122 -0.594 1.097 0.804 RESID 35 (G): 3.446 ----- 1.523 0.648 ----- 0.039 RESID 36 (F): 1.295 0.702 -0.703 -3.861 -1.783 1.210 RESID 37 (I): 1.147 -0.009 0.760 -0.070 -1.538 0.139 RESID 38 (E): 2.174 0.270 -1.053 -0.258 2.171 0.317 RESID 39 (E): 0.906 0.702 -0.110 0.810 1.365 0.183 DATA CS_STAT_INFO N RMS: 3.035 ppm Count: 34 Average Difference: -1.402 +/- 2.732 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 42 Average Difference: 0.035 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.888 ppm Count: 40 Average Difference: -0.095 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 1.435 ppm Count: 39 Average Difference: 0.140 +/- 1.447 ppm DATA CS_STAT_INFO CB RMS: 1.917 ppm Count: 38 Average Difference: -0.830 +/- 1.751 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 34 Average Difference: -0.181 +/- 0.685 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.525 4.525 4.255 0.270 RESID 0 (S): C 174.776 174.776 174.610 0.166 RESID 0 (S): CA 58.364 58.364 58.978 -0.614 RESID 0 (S): CB 64.049 64.049 62.360 1.689 RESID 1 (M): N 123.174 123.174 112.806 10.368 RESID 1 (M): HA 4.486 4.486 4.112 0.374 RESID 1 (M): C 176.177 176.177 174.876 1.301 RESID 1 (M): CA 55.804 55.804 56.096 -0.291 RESID 1 (M): CB 32.941 32.941 30.985 1.956 RESID 1 (M): H 8.592 8.592 8.263 0.329 RESID 2 (A): N 125.785 125.785 121.912 3.873 RESID 2 (A): HA 4.293 4.293 4.474 -0.181 RESID 2 (A): C 177.812 177.812 176.354 1.458 RESID 2 (A): CA 52.809 52.809 52.131 0.678 RESID 2 (A): CB 19.224 19.224 19.750 -0.526 RESID 2 (A): H 8.337 8.337 7.551 0.786 RESID 3 (E): N 120.731 120.731 117.750 2.981 RESID 3 (E): HA 4.256 4.256 4.057 0.199 RESID 3 (E): C 176.186 176.186 175.499 0.687 RESID 3 (E): CA 56.377 56.377 56.786 -0.409 RESID 3 (E): CB 30.549 30.549 29.830 0.719 RESID 3 (E): H 8.274 8.274 8.301 -0.027 RESID 4 (A): N 125.716 125.716 128.594 -2.878 RESID 4 (A): HA 4.345 4.345 4.624 -0.279 RESID 4 (A): C 177.530 177.530 176.483 1.047 RESID 4 (A): CA 52.413 52.413 52.205 0.208 RESID 4 (A): CB 19.466 19.466 18.565 0.901 RESID 4 (A): H 8.271 8.271 8.434 -0.163 RESID 5 (S): N 117.161 117.161 117.360 -0.199 RESID 5 (S): HA 4.724 4.724 4.965 -0.241 RESID 5 (S): C 172.661 172.661 173.287 -0.626 RESID 5 (S): CA 56.354 56.354 56.341 0.013 RESID 5 (S): CB 63.442 63.442 63.775 -0.333 RESID 5 (S): H 8.259 8.259 7.829 0.430 RESID 6 (P): HA 4.414 4.414 4.319 0.095 RESID 6 (P): C 176.523 176.523 175.989 0.534 RESID 6 (P): CA 63.385 63.385 64.763 -1.378 RESID 6 (P): CB 32.187 32.187 31.625 0.562 RESID 7 (H): N 120.170 120.170 117.109 3.061 RESID 7 (H): HA 4.980 4.980 4.402 0.578 RESID 7 (H): C 172.577 172.577 173.022 -0.445 RESID 7 (H): CA 53.492 53.492 55.043 -1.551 RESID 7 (H): CB 29.133 29.133 29.590 -0.457 RESID 7 (H): H 8.489 8.489 8.295 0.194 RESID 8 (P): HA 4.546 4.546 4.708 -0.163 RESID 8 (P): C 177.382 177.382 175.527 1.855 RESID 8 (P): CA 63.443 63.443 62.057 1.386 RESID 8 (P): CB 32.377 32.377 33.010 -0.633 RESID 9 (G): N 110.263 110.263 106.949 3.314 RESID 9 (G): C 172.859 172.859 173.511 -0.652 RESID 9 (G): CA 45.211 45.211 45.721 -0.510 RESID 9 (G): H 8.635 8.635 8.797 -0.162 RESID 10 (R): N 121.025 121.025 122.682 -1.657 RESID 10 (R): HA 4.782 4.782 4.590 0.192 RESID 10 (R): C 175.125 175.125 174.887 0.238 RESID 10 (R): CA 55.356 55.356 56.336 -0.980 RESID 10 (R): CB 32.982 32.982 28.884 4.098 RESID 10 (R): H 8.229 8.229 7.898 0.331 RESID 11 (Y): N 121.353 121.353 123.735 -2.382 RESID 11 (Y): HA 5.328 5.328 5.625 -0.297 RESID 11 (Y): C 174.229 174.229 174.820 -0.591 RESID 11 (Y): CA 57.049 57.049 56.081 0.968 RESID 11 (Y): CB 43.051 43.051 43.409 -0.358 RESID 11 (Y): H 8.692 8.692 9.364 -0.672 RESID 12 (F): N 122.456 122.456 121.800 0.656 RESID 12 (F): HA 4.884 4.884 5.291 -0.407 RESID 12 (F): C 174.224 174.224 174.598 -0.374 RESID 12 (F): CA 57.019 57.019 56.480 0.539 RESID 12 (F): CB 44.078 44.078 42.156 1.922 RESID 12 (F): H 9.415 9.415 8.977 0.438 RESID 13 (C): N 128.438 128.438 128.426 0.012 RESID 13 (C): HA 4.653 4.653 5.046 -0.393 RESID 13 (C): C 176.686 176.686 175.338 1.348 RESID 13 (C): CA 58.328 58.328 57.507 0.821 RESID 13 (C): CB 31.220 31.220 28.192 3.028 RESID 13 (C): H 7.942 7.942 8.909 -0.967 RESID 14 (H): N 126.467 126.467 125.931 0.536 RESID 14 (H): HA 4.323 4.323 4.564 -0.241 RESID 14 (H): C 175.452 175.452 176.321 -0.869 RESID 14 (H): CA 58.736 58.736 58.503 0.233 RESID 14 (H): CB 29.191 29.191 30.541 -1.350 RESID 14 (H): H 8.971 8.971 9.589 -0.618 RESID 15 (C): N 123.882 123.882 117.633 6.249 RESID 15 (C): HA 4.442 4.442 4.350 0.092 RESID 15 (C): C 176.939 176.939 175.897 1.042 RESID 15 (C): CA 61.704 61.704 61.884 -0.180 RESID 15 (C): CB 28.341 28.341 28.299 0.042 RESID 15 (C): H 9.195 9.195 8.322 0.873 RESID 16 (C): N 124.898 124.898 117.879 7.019 RESID 16 (C): HA 3.998 3.998 4.595 -0.597 RESID 16 (C): C 175.557 175.557 173.960 1.597 RESID 16 (C): CB 30.961 30.961 28.536 2.425 RESID 16 (C): H 9.794 9.794 7.817 1.977 RESID 17 (S): N 114.055 114.055 114.618 -0.563 RESID 17 (S): HA 3.755 3.755 4.095 -0.340 RESID 17 (S): C 173.790 173.790 173.184 0.606 RESID 17 (S): CA 58.868 58.868 59.338 -0.470 RESID 17 (S): CB 61.703 61.703 60.863 0.840 RESID 17 (S): H 7.950 7.950 7.951 -0.001 RESID 18 (V): N 111.916 111.916 112.683 -0.767 RESID 18 (V): HA 4.458 4.458 4.307 0.151 RESID 18 (V): C 173.765 173.765 173.495 0.270 RESID 18 (V): CA 59.032 59.032 59.676 -0.644 RESID 18 (V): CB 36.667 36.667 34.918 1.749 RESID 18 (V): H 6.438 6.438 7.053 -0.615 RESID 19 (E): N 123.431 123.431 122.972 0.459 RESID 19 (E): HA 5.023 5.023 5.021 0.002 RESID 19 (E): C 176.506 176.506 175.895 0.611 RESID 19 (E): CA 56.818 56.818 55.908 0.910 RESID 19 (E): CB 30.165 30.165 30.687 -0.522 RESID 19 (E): H 8.346 8.346 8.356 -0.010 RESID 20 (I): N 117.751 117.751 121.987 -4.236 RESID 20 (I): HA 4.741 4.741 4.642 0.099 RESID 20 (I): C 175.511 175.511 173.902 1.609 RESID 20 (I): CA 58.945 58.945 59.487 -0.542 RESID 20 (I): CB 44.667 44.667 41.952 2.715 RESID 20 (I): H 8.537 8.537 8.991 -0.454 RESID 21 (V): N 124.220 124.220 121.949 2.271 RESID 21 (V): HA 4.586 4.586 5.163 -0.577 RESID 21 (V): C 174.640 174.640 174.072 0.568 RESID 21 (V): CA 59.718 59.718 57.822 1.896 RESID 21 (V): CB 32.503 32.503 33.049 -0.546 RESID 21 (V): H 8.203 8.203 8.350 -0.147 RESID 22 (P): HA 4.059 4.059 4.689 -0.630 RESID 22 (P): C 175.352 175.352 176.145 -0.793 RESID 22 (P): CA 62.661 62.661 62.515 0.146 RESID 22 (P): CB 32.014 32.014 32.344 -0.330 RESID 23 (R): N 121.370 121.370 122.636 -1.266 RESID 23 (R): HA 4.255 4.255 4.243 0.012 RESID 23 (R): C 175.759 175.759 176.668 -0.909 RESID 23 (R): CA 56.052 56.052 56.039 0.013 RESID 23 (R): CB 30.886 30.886 29.184 1.702 RESID 23 (R): H 8.635 8.635 8.065 0.570 RESID 24 (L): N 127.914 127.914 127.413 0.501 RESID 24 (L): HA 4.173 4.173 3.776 0.397 RESID 24 (L): C 175.774 175.774 175.892 -0.118 RESID 24 (L): CA 52.938 52.938 58.587 -5.649 RESID 24 (L): CB 41.420 41.420 39.277 2.143 RESID 24 (L): H 8.521 8.521 8.719 -0.198 RESID 25 (P): HA 4.340 4.340 4.183 0.157 RESID 25 (P): C 176.386 176.386 176.954 -0.568 RESID 25 (P): CA 63.667 63.667 64.493 -0.826 RESID 25 (P): CB 34.676 34.676 31.780 2.896 RESID 26 (D): N 122.078 122.078 115.598 6.480 RESID 26 (D): HA 4.387 4.387 4.657 -0.270 RESID 26 (D): C 175.321 175.321 176.046 -0.725 RESID 26 (D): CA 56.355 56.355 54.608 1.747 RESID 26 (D): CB 41.066 41.066 42.024 -0.958 RESID 26 (D): H 8.752 8.752 7.628 1.124 RESID 27 (Y): N 117.607 117.607 116.523 1.084 RESID 27 (Y): HA 3.449 3.449 4.019 -0.570 RESID 27 (Y): C 173.074 173.074 174.320 -1.246 RESID 27 (Y): CA 60.437 60.437 59.277 1.160 RESID 27 (Y): CB 35.060 35.060 35.763 -0.703 RESID 27 (Y): H 8.666 8.666 8.174 0.492 RESID 28 (I): N 111.804 111.804 112.492 -0.688 RESID 28 (I): HA 4.775 4.775 4.502 0.273 RESID 28 (I): C 175.083 175.083 174.330 0.753 RESID 28 (I): CA 57.569 57.569 58.106 -0.537 RESID 28 (I): CB 42.107 42.107 41.500 0.607 RESID 28 (I): H 6.761 6.761 7.287 -0.526 RESID 29 (C): N 126.875 126.875 118.705 8.170 RESID 29 (C): HA 4.408 4.408 4.790 -0.382 RESID 29 (C): C 175.932 175.932 175.121 0.811 RESID 29 (C): CA 56.402 56.402 55.687 0.715 RESID 29 (C): CB 32.214 32.214 28.126 4.088 RESID 29 (C): H 8.783 8.783 8.726 0.057 RESID 30 (P): HA 4.382 4.382 4.449 -0.067 RESID 30 (P): C 176.824 176.824 177.187 -0.363 RESID 30 (P): CA 64.040 64.040 64.153 -0.114 RESID 30 (P): CB 32.344 32.344 31.980 0.364 RESID 31 (R): N 124.131 124.131 117.486 6.645 RESID 31 (R): HA 4.301 4.301 4.454 -0.153 RESID 31 (R): C 177.721 177.721 177.168 0.553 RESID 31 (R): CA 58.190 58.190 57.663 0.527 RESID 31 (R): CB 31.682 31.682 30.967 0.715 RESID 31 (R): H 9.604 9.604 7.682 1.922 RESID 32 (C): N 119.758 119.758 114.363 5.395 RESID 32 (C): HA 4.839 4.839 4.856 -0.017 RESID 32 (C): C 176.450 176.450 174.434 2.016 RESID 32 (C): CA 58.710 58.710 57.637 1.073 RESID 32 (C): CB 33.230 33.230 29.324 3.906 RESID 32 (C): H 8.549 8.549 7.776 0.773 RESID 33 (E): N 118.109 118.109 119.855 -1.746 RESID 33 (E): HA 4.078 4.078 4.053 0.025 RESID 33 (E): C 174.739 174.739 176.096 -1.357 RESID 33 (E): CA 58.518 58.518 57.546 0.972 RESID 33 (E): CB 26.692 26.692 27.083 -0.391 RESID 33 (E): H 7.868 7.868 8.231 -0.363 RESID 34 (S): N 117.224 117.224 115.090 2.134 RESID 34 (S): HA 4.437 4.437 4.486 -0.049 RESID 34 (S): C 175.392 175.392 175.608 -0.216 RESID 34 (S): CA 59.277 59.277 59.885 -0.608 RESID 34 (S): CB 65.429 65.429 64.413 1.016 RESID 34 (S): H 8.786 8.786 7.991 0.795 RESID 35 (G): N 111.095 111.095 108.043 3.052 RESID 35 (G): C 175.730 175.730 174.571 1.159 RESID 35 (G): CA 45.241 45.241 44.612 0.629 RESID 35 (G): H 8.511 8.511 8.406 0.105 RESID 36 (F): N 126.409 126.409 125.119 1.290 RESID 36 (F): HA 5.151 5.151 4.478 0.673 RESID 36 (F): C 174.098 174.098 174.662 -0.564 RESID 36 (F): CA 55.269 55.269 58.831 -3.562 RESID 36 (F): CB 36.027 36.027 37.440 -1.413 RESID 36 (F): H 8.850 8.850 7.802 1.048 RESID 37 (I): N 117.377 117.377 115.695 1.682 RESID 37 (I): HA 5.356 5.356 5.482 -0.126 RESID 37 (I): C 175.508 175.508 175.003 0.505 RESID 37 (I): CA 58.687 58.687 58.602 0.084 RESID 37 (I): CB 41.148 41.148 42.455 -1.306 RESID 37 (I): H 7.972 7.972 7.959 0.013 RESID 38 (E): N 124.869 124.869 123.180 1.689 RESID 38 (E): HA 4.885 4.885 4.584 0.301 RESID 38 (E): C 174.300 174.300 175.310 -1.010 RESID 38 (E): CA 54.656 54.656 54.867 -0.211 RESID 38 (E): CB 34.589 34.589 32.259 2.330 RESID 38 (E): H 9.131 9.131 8.912 0.219 RESID 39 (E): N 127.840 127.840 127.169 0.671 RESID 39 (E): HA 3.848 3.848 3.089 0.759 RESID 39 (E): C 175.507 175.507 175.527 -0.020 RESID 39 (E): CA 56.505 56.505 56.123 0.382 RESID 39 (E): CB 30.249 30.249 29.034 1.215 RESID 39 (E): H 8.844 8.844 8.583 0.261 N HA C CA CB H RESID 1 (M): 10.368 0.374 1.301 -0.291 1.956 0.329 RESID 2 (A): 3.873 -0.181 1.458 0.678 -0.526 0.786 RESID 3 (E): 2.981 0.199 0.687 -0.409 0.719 -0.027 RESID 4 (A): -2.878 -0.279 1.047 0.208 0.901 -0.163 RESID 5 (S): -0.199 -0.241 -0.626 0.013 -0.333 0.430 RESID 6 (P): ----- 0.095 0.534 -1.378 0.562 ----- RESID 7 (H): 3.061 0.578 -0.445 -1.551 -0.457 0.194 RESID 8 (P): ----- -0.163 1.855 1.386 -0.633 ----- RESID 9 (G): 3.314 ----- -0.652 -0.510 ----- -0.162 RESID 10 (R): -1.657 0.192 0.238 -0.980 4.098 0.331 RESID 11 (Y): -2.382 -0.297 -0.591 0.968 -0.358 -0.672 RESID 12 (F): 0.656 -0.407 -0.374 0.539 1.922 0.438 RESID 13 (C): 0.012 -0.393 1.348 0.821 3.028 -0.967 RESID 14 (H): 0.536 -0.241 -0.869 0.233 -1.350 -0.618 RESID 15 (C): 6.249 0.092 1.042 -0.180 0.042 0.873 RESID 16 (C): 7.019 -0.597 1.597 ----- 2.425 1.977 RESID 17 (S): -0.563 -0.340 0.606 -0.470 0.840 -0.001 RESID 18 (V): -0.767 0.151 0.270 -0.644 1.749 -0.615 RESID 19 (E): 0.459 0.002 0.611 0.910 -0.522 -0.010 RESID 20 (I): -4.236 0.099 1.609 -0.542 2.715 -0.454 RESID 21 (V): 2.271 -0.577 0.568 1.896 -0.546 -0.147 RESID 22 (P): ----- -0.630 -0.793 0.146 -0.330 ----- RESID 23 (R): -1.266 0.012 -0.909 0.013 1.702 0.570 RESID 24 (L): 0.501 0.397 -0.118 -5.649 2.143 -0.198 RESID 25 (P): ----- 0.157 -0.568 -0.826 2.896 ----- RESID 26 (D): 6.480 -0.270 -0.725 1.747 -0.958 1.124 RESID 27 (Y): 1.084 -0.570 -1.246 1.160 -0.703 0.492 RESID 28 (I): -0.688 0.273 0.753 -0.537 0.607 -0.526 RESID 29 (C): 8.170 -0.382 0.811 0.715 4.088 0.057 RESID 30 (P): ----- -0.067 -0.363 -0.114 0.364 ----- RESID 31 (R): 6.645 -0.153 0.553 0.527 0.715 1.922 RESID 32 (C): 5.395 -0.017 2.016 1.073 3.906 0.773 RESID 33 (E): -1.746 0.025 -1.357 0.972 -0.391 -0.363 RESID 34 (S): 2.134 -0.049 -0.216 -0.608 1.016 0.795 RESID 35 (G): 3.052 ----- 1.159 0.629 ----- 0.105 RESID 36 (F): 1.290 0.673 -0.564 -3.562 -1.413 1.048 RESID 37 (I): 1.682 -0.126 0.505 0.084 -1.306 0.013 RESID 38 (E): 1.689 0.301 -1.010 -0.211 2.330 0.219 RESID 39 (E): 0.671 0.759 -0.020 0.382 1.215 0.261 DATA CS_STAT_INFO N RMS: 3.804 ppm Count: 34 Average Difference: -1.859 +/- 3.368 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 42 Average Difference: 0.022 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.936 ppm Count: 40 Average Difference: -0.232 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 1.337 ppm Count: 39 Average Difference: 0.102 +/- 1.351 ppm DATA CS_STAT_INFO CB RMS: 1.782 ppm Count: 38 Average Difference: -0.889 +/- 1.565 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 34 Average Difference: -0.230 +/- 0.674 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.525 4.525 4.395 0.130 RESID 0 (S): C 174.776 174.776 175.605 -0.829 RESID 0 (S): CA 58.364 58.364 58.900 -0.536 RESID 0 (S): CB 64.049 64.049 63.701 0.348 RESID 1 (M): N 123.174 123.174 121.729 1.445 RESID 1 (M): HA 4.486 4.486 4.493 -0.007 RESID 1 (M): C 176.177 176.177 175.244 0.933 RESID 1 (M): CA 55.804 55.804 53.774 2.030 RESID 1 (M): CB 32.941 32.941 30.101 2.840 RESID 1 (M): H 8.592 8.592 8.150 0.442 RESID 2 (A): N 125.785 125.785 122.564 3.221 RESID 2 (A): HA 4.293 4.293 4.446 -0.153 RESID 2 (A): C 177.812 177.812 177.002 0.810 RESID 2 (A): CA 52.809 52.809 52.018 0.791 RESID 2 (A): CB 19.224 19.224 19.335 -0.111 RESID 2 (A): H 8.337 8.337 7.824 0.513 RESID 3 (E): N 120.731 120.731 115.980 4.751 RESID 3 (E): HA 4.256 4.256 3.853 0.403 RESID 3 (E): C 176.186 176.186 175.610 0.576 RESID 3 (E): CA 56.377 56.377 56.868 -0.492 RESID 3 (E): CB 30.549 30.549 27.476 3.073 RESID 3 (E): H 8.274 8.274 8.475 -0.201 RESID 4 (A): N 125.716 125.716 120.989 4.727 RESID 4 (A): HA 4.345 4.345 4.530 -0.185 RESID 4 (A): C 177.530 177.530 177.277 0.253 RESID 4 (A): CA 52.413 52.413 52.899 -0.486 RESID 4 (A): CB 19.466 19.466 20.739 -1.273 RESID 4 (A): H 8.271 8.271 8.183 0.088 RESID 5 (S): N 117.161 117.161 114.967 2.194 RESID 5 (S): HA 4.724 4.724 4.639 0.085 RESID 5 (S): C 172.661 172.661 172.715 -0.054 RESID 5 (S): CA 56.354 56.354 55.667 0.687 RESID 5 (S): CB 63.442 63.442 63.955 -0.513 RESID 5 (S): H 8.259 8.259 7.701 0.558 RESID 6 (P): HA 4.414 4.414 4.712 -0.298 RESID 6 (P): C 176.523 176.523 175.668 0.855 RESID 6 (P): CA 63.385 63.385 63.042 0.343 RESID 6 (P): CB 32.187 32.187 31.794 0.393 RESID 7 (H): N 120.170 120.170 116.519 3.651 RESID 7 (H): HA 4.980 4.980 4.927 0.053 RESID 7 (H): C 172.577 172.577 172.569 0.008 RESID 7 (H): CA 53.492 53.492 52.944 0.548 RESID 7 (H): CB 29.133 29.133 29.708 -0.575 RESID 7 (H): H 8.489 8.489 7.351 1.138 RESID 8 (P): HA 4.546 4.546 4.441 0.105 RESID 8 (P): C 177.382 177.382 176.834 0.548 RESID 8 (P): CA 63.443 63.443 63.647 -0.203 RESID 8 (P): CB 32.377 32.377 32.297 0.080 RESID 9 (G): N 110.263 110.263 109.530 0.733 RESID 9 (G): C 172.859 172.859 173.145 -0.286 RESID 9 (G): CA 45.211 45.211 46.051 -0.840 RESID 9 (G): H 8.635 8.635 8.953 -0.318 RESID 10 (R): N 121.025 121.025 123.236 -2.211 RESID 10 (R): HA 4.782 4.782 4.974 -0.192 RESID 10 (R): C 175.125 175.125 174.896 0.229 RESID 10 (R): CA 55.356 55.356 55.943 -0.587 RESID 10 (R): CB 32.982 32.982 29.286 3.696 RESID 10 (R): H 8.229 8.229 8.039 0.190 RESID 11 (Y): N 121.353 121.353 123.841 -2.488 RESID 11 (Y): HA 5.328 5.328 5.665 -0.337 RESID 11 (Y): C 174.229 174.229 174.658 -0.429 RESID 11 (Y): CA 57.049 57.049 56.085 0.964 RESID 11 (Y): CB 43.051 43.051 43.418 -0.367 RESID 11 (Y): H 8.692 8.692 9.369 -0.677 RESID 12 (F): N 122.456 122.456 122.220 0.236 RESID 12 (F): HA 4.884 4.884 5.309 -0.425 RESID 12 (F): C 174.224 174.224 174.922 -0.698 RESID 12 (F): CA 57.019 57.019 56.406 0.613 RESID 12 (F): CB 44.078 44.078 41.861 2.217 RESID 12 (F): H 9.415 9.415 8.982 0.433 RESID 13 (C): N 128.438 128.438 128.447 -0.009 RESID 13 (C): HA 4.653 4.653 5.013 -0.360 RESID 13 (C): C 176.686 176.686 175.357 1.329 RESID 13 (C): CA 58.328 58.328 57.673 0.655 RESID 13 (C): CB 31.220 31.220 28.238 2.982 RESID 13 (C): H 7.942 7.942 8.844 -0.902 RESID 14 (H): N 126.467 126.467 125.942 0.525 RESID 14 (H): HA 4.323 4.323 4.596 -0.273 RESID 14 (H): C 175.452 175.452 176.408 -0.956 RESID 14 (H): CA 58.736 58.736 58.545 0.191 RESID 14 (H): CB 29.191 29.191 30.814 -1.623 RESID 14 (H): H 8.971 8.971 9.539 -0.568 RESID 15 (C): N 123.882 123.882 118.635 5.247 RESID 15 (C): HA 4.442 4.442 4.276 0.166 RESID 15 (C): C 176.939 176.939 176.153 0.786 RESID 15 (C): CA 61.704 61.704 61.760 -0.056 RESID 15 (C): CB 28.341 28.341 28.882 -0.541 RESID 15 (C): H 9.195 9.195 8.228 0.967 RESID 16 (C): N 124.898 124.898 118.657 6.241 RESID 16 (C): HA 3.998 3.998 4.554 -0.556 RESID 16 (C): C 175.557 175.557 174.226 1.331 RESID 16 (C): CB 30.961 30.961 28.316 2.645 RESID 16 (C): H 9.794 9.794 7.820 1.974 RESID 17 (S): N 114.055 114.055 114.216 -0.161 RESID 17 (S): HA 3.755 3.755 4.173 -0.418 RESID 17 (S): C 173.790 173.790 173.148 0.642 RESID 17 (S): CA 58.868 58.868 59.280 -0.412 RESID 17 (S): CB 61.703 61.703 61.018 0.685 RESID 17 (S): H 7.950 7.950 8.056 -0.106 RESID 18 (V): N 111.916 111.916 113.210 -1.294 RESID 18 (V): HA 4.458 4.458 4.162 0.296 RESID 18 (V): C 173.765 173.765 173.629 0.136 RESID 18 (V): CA 59.032 59.032 59.162 -0.130 RESID 18 (V): CB 36.667 36.667 35.123 1.544 RESID 18 (V): H 6.438 6.438 6.724 -0.286 RESID 19 (E): N 123.431 123.431 122.233 1.198 RESID 19 (E): HA 5.023 5.023 4.951 0.072 RESID 19 (E): C 176.506 176.506 176.031 0.475 RESID 19 (E): CA 56.818 56.818 55.969 0.848 RESID 19 (E): CB 30.165 30.165 30.771 -0.606 RESID 19 (E): H 8.346 8.346 8.325 0.021 RESID 20 (I): N 117.751 117.751 121.702 -3.951 RESID 20 (I): HA 4.741 4.741 4.715 0.026 RESID 20 (I): C 175.511 175.511 173.894 1.617 RESID 20 (I): CA 58.945 58.945 59.502 -0.556 RESID 20 (I): CB 44.667 44.667 41.960 2.707 RESID 20 (I): H 8.537 8.537 9.076 -0.539 RESID 21 (V): N 124.220 124.220 121.901 2.319 RESID 21 (V): HA 4.586 4.586 5.323 -0.737 RESID 21 (V): C 174.640 174.640 174.255 0.385 RESID 21 (V): CA 59.718 59.718 58.025 1.693 RESID 21 (V): CB 32.503 32.503 33.975 -1.472 RESID 21 (V): H 8.203 8.203 8.337 -0.134 RESID 22 (P): HA 4.059 4.059 4.589 -0.530 RESID 22 (P): C 175.352 175.352 176.152 -0.800 RESID 22 (P): CA 62.661 62.661 62.511 0.150 RESID 22 (P): CB 32.014 32.014 32.486 -0.472 RESID 23 (R): N 121.370 121.370 122.382 -1.012 RESID 23 (R): HA 4.255 4.255 4.172 0.083 RESID 23 (R): C 175.759 175.759 176.727 -0.968 RESID 23 (R): CA 56.052 56.052 56.230 -0.178 RESID 23 (R): CB 30.886 30.886 29.056 1.830 RESID 23 (R): H 8.635 8.635 8.090 0.545 RESID 24 (L): N 127.914 127.914 127.347 0.567 RESID 24 (L): HA 4.173 4.173 3.759 0.414 RESID 24 (L): C 175.774 175.774 175.920 -0.146 RESID 24 (L): CA 52.938 52.938 58.412 -5.474 RESID 24 (L): CB 41.420 41.420 39.203 2.217 RESID 24 (L): H 8.521 8.521 8.574 -0.053 RESID 25 (P): HA 4.340 4.340 4.152 0.188 RESID 25 (P): C 176.386 176.386 177.060 -0.674 RESID 25 (P): CA 63.667 63.667 64.525 -0.858 RESID 25 (P): CB 34.676 34.676 31.737 2.939 RESID 26 (D): N 122.078 122.078 115.279 6.799 RESID 26 (D): HA 4.387 4.387 4.661 -0.274 RESID 26 (D): C 175.321 175.321 176.163 -0.842 RESID 26 (D): CA 56.355 56.355 54.364 1.991 RESID 26 (D): CB 41.066 41.066 43.151 -2.085 RESID 26 (D): H 8.752 8.752 7.742 1.010 RESID 27 (Y): N 117.607 117.607 117.402 0.205 RESID 27 (Y): HA 3.449 3.449 3.984 -0.535 RESID 27 (Y): C 173.074 173.074 174.197 -1.123 RESID 27 (Y): CA 60.437 60.437 59.414 1.023 RESID 27 (Y): CB 35.060 35.060 35.843 -0.783 RESID 27 (Y): H 8.666 8.666 8.253 0.413 RESID 28 (I): N 111.804 111.804 112.386 -0.582 RESID 28 (I): HA 4.775 4.775 4.498 0.277 RESID 28 (I): C 175.083 175.083 174.324 0.759 RESID 28 (I): CA 57.569 57.569 58.022 -0.453 RESID 28 (I): CB 42.107 42.107 41.525 0.582 RESID 28 (I): H 6.761 6.761 7.285 -0.524 RESID 29 (C): N 126.875 126.875 118.896 7.979 RESID 29 (C): HA 4.408 4.408 4.767 -0.359 RESID 29 (C): C 175.932 175.932 175.174 0.758 RESID 29 (C): CA 56.402 56.402 55.727 0.674 RESID 29 (C): CB 32.214 32.214 28.000 4.214 RESID 29 (C): H 8.783 8.783 8.710 0.073 RESID 30 (P): HA 4.382 4.382 4.411 -0.029 RESID 30 (P): C 176.824 176.824 177.723 -0.899 RESID 30 (P): CA 64.040 64.040 64.614 -0.574 RESID 30 (P): CB 32.344 32.344 31.915 0.429 RESID 31 (R): N 124.131 124.131 117.515 6.616 RESID 31 (R): HA 4.301 4.301 4.415 -0.114 RESID 31 (R): C 177.721 177.721 177.166 0.555 RESID 31 (R): CA 58.190 58.190 57.963 0.227 RESID 31 (R): CB 31.682 31.682 30.774 0.908 RESID 31 (R): H 9.604 9.604 7.734 1.870 RESID 32 (C): N 119.758 119.758 113.755 6.003 RESID 32 (C): HA 4.839 4.839 4.846 -0.007 RESID 32 (C): C 176.450 176.450 174.331 2.119 RESID 32 (C): CA 58.710 58.710 57.531 1.179 RESID 32 (C): CB 33.230 33.230 29.453 3.777 RESID 32 (C): H 8.549 8.549 7.734 0.815 RESID 33 (E): N 118.109 118.109 120.000 -1.891 RESID 33 (E): HA 4.078 4.078 4.031 0.047 RESID 33 (E): C 174.739 174.739 175.990 -1.251 RESID 33 (E): CA 58.518 58.518 57.476 1.042 RESID 33 (E): CB 26.692 26.692 27.087 -0.395 RESID 33 (E): H 7.868 7.868 8.276 -0.408 RESID 34 (S): N 117.224 117.224 115.054 2.170 RESID 34 (S): HA 4.437 4.437 4.475 -0.038 RESID 34 (S): C 175.392 175.392 175.687 -0.295 RESID 34 (S): CA 59.277 59.277 59.948 -0.671 RESID 34 (S): CB 65.429 65.429 64.315 1.114 RESID 34 (S): H 8.786 8.786 8.114 0.672 RESID 35 (G): N 111.095 111.095 107.836 3.259 RESID 35 (G): C 175.730 175.730 174.829 0.901 RESID 35 (G): CA 45.241 45.241 44.759 0.482 RESID 35 (G): H 8.511 8.511 8.520 -0.009 RESID 36 (F): N 126.409 126.409 124.885 1.524 RESID 36 (F): HA 5.151 5.151 4.512 0.639 RESID 36 (F): C 174.098 174.098 174.614 -0.516 RESID 36 (F): CA 55.269 55.269 57.781 -2.512 RESID 36 (F): CB 36.027 36.027 37.108 -1.081 RESID 36 (F): H 8.850 8.850 7.867 0.983 RESID 37 (I): N 117.377 117.377 114.926 2.451 RESID 37 (I): HA 5.356 5.356 5.410 -0.054 RESID 37 (I): C 175.508 175.508 174.984 0.524 RESID 37 (I): CA 58.687 58.687 58.682 0.005 RESID 37 (I): CB 41.148 41.148 42.501 -1.353 RESID 37 (I): H 7.972 7.972 7.926 0.046 RESID 38 (E): N 124.869 124.869 123.049 1.820 RESID 38 (E): HA 4.885 4.885 4.661 0.224 RESID 38 (E): C 174.300 174.300 175.254 -0.954 RESID 38 (E): CA 54.656 54.656 54.881 -0.225 RESID 38 (E): CB 34.589 34.589 32.639 1.950 RESID 38 (E): H 9.131 9.131 8.875 0.256 RESID 39 (E): N 127.840 127.840 127.330 0.510 RESID 39 (E): HA 3.848 3.848 3.256 0.592 RESID 39 (E): C 175.507 175.507 175.728 -0.221 RESID 39 (E): CA 56.505 56.505 55.986 0.519 RESID 39 (E): CB 30.249 30.249 28.948 1.301 RESID 39 (E): H 8.844 8.844 8.629 0.215 N HA C CA CB H RESID 1 (M): 1.445 -0.007 0.933 2.030 2.840 0.442 RESID 2 (A): 3.221 -0.153 0.810 0.791 -0.111 0.513 RESID 3 (E): 4.751 0.403 0.576 -0.492 3.073 -0.201 RESID 4 (A): 4.727 -0.185 0.253 -0.486 -1.273 0.088 RESID 5 (S): 2.194 0.085 -0.054 0.687 -0.513 0.558 RESID 6 (P): ----- -0.298 0.855 0.343 0.393 ----- RESID 7 (H): 3.651 0.053 0.008 0.548 -0.575 1.138 RESID 8 (P): ----- 0.105 0.548 -0.203 0.080 ----- RESID 9 (G): 0.733 ----- -0.286 -0.840 ----- -0.318 RESID 10 (R): -2.211 -0.192 0.229 -0.587 3.696 0.190 RESID 11 (Y): -2.488 -0.337 -0.429 0.964 -0.367 -0.677 RESID 12 (F): 0.236 -0.425 -0.698 0.613 2.217 0.433 RESID 13 (C): -0.009 -0.360 1.329 0.655 2.982 -0.902 RESID 14 (H): 0.525 -0.273 -0.956 0.191 -1.623 -0.568 RESID 15 (C): 5.247 0.166 0.786 -0.056 -0.541 0.967 RESID 16 (C): 6.241 -0.556 1.331 ----- 2.645 1.974 RESID 17 (S): -0.161 -0.418 0.642 -0.412 0.685 -0.106 RESID 18 (V): -1.294 0.296 0.136 -0.130 1.544 -0.286 RESID 19 (E): 1.198 0.072 0.475 0.848 -0.606 0.021 RESID 20 (I): -3.951 0.026 1.617 -0.556 2.707 -0.539 RESID 21 (V): 2.319 -0.737 0.385 1.693 -1.472 -0.134 RESID 22 (P): ----- -0.530 -0.800 0.150 -0.472 ----- RESID 23 (R): -1.012 0.083 -0.968 -0.178 1.830 0.545 RESID 24 (L): 0.567 0.414 -0.146 -5.474 2.217 -0.053 RESID 25 (P): ----- 0.188 -0.674 -0.858 2.939 ----- RESID 26 (D): 6.799 -0.274 -0.842 1.991 -2.085 1.010 RESID 27 (Y): 0.205 -0.535 -1.123 1.023 -0.783 0.413 RESID 28 (I): -0.582 0.277 0.759 -0.453 0.582 -0.524 RESID 29 (C): 7.979 -0.359 0.758 0.674 4.214 0.073 RESID 30 (P): ----- -0.029 -0.899 -0.574 0.429 ----- RESID 31 (R): 6.616 -0.114 0.555 0.227 0.908 1.870 RESID 32 (C): 6.003 -0.007 2.119 1.179 3.777 0.815 RESID 33 (E): -1.891 0.047 -1.251 1.042 -0.395 -0.408 RESID 34 (S): 2.170 -0.038 -0.295 -0.671 1.114 0.672 RESID 35 (G): 3.259 ----- 0.901 0.482 ----- -0.009 RESID 36 (F): 1.524 0.639 -0.516 -2.512 -1.081 0.983 RESID 37 (I): 2.451 -0.054 0.524 0.005 -1.353 0.046 RESID 38 (E): 1.820 0.224 -0.954 -0.225 1.950 0.256 RESID 39 (E): 0.510 0.592 -0.221 0.519 1.301 0.215 DATA CS_STAT_INFO N RMS: 3.431 ppm Count: 34 Average Difference: -1.847 +/- 2.935 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 42 Average Difference: 0.041 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.832 ppm Count: 40 Average Difference: -0.115 +/- 0.834 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 39 Average Difference: -0.036 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 1.889 ppm Count: 38 Average Difference: -0.822 +/- 1.724 ppm DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 34 Average Difference: -0.250 +/- 0.669 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.525 4.525 4.307 0.218 RESID 0 (S): C 174.776 174.776 174.604 0.172 RESID 0 (S): CA 58.364 58.364 58.556 -0.192 RESID 0 (S): CB 64.049 64.049 63.113 0.936 RESID 1 (M): N 123.174 123.174 118.119 5.055 RESID 1 (M): HA 4.486 4.486 4.638 -0.152 RESID 1 (M): C 176.177 176.177 175.275 0.902 RESID 1 (M): CA 55.804 55.804 55.771 0.033 RESID 1 (M): CB 32.941 32.941 30.870 2.071 RESID 1 (M): H 8.592 8.592 8.345 0.247 RESID 2 (A): N 125.785 125.785 123.619 2.166 RESID 2 (A): HA 4.293 4.293 4.537 -0.244 RESID 2 (A): C 177.812 177.812 177.418 0.394 RESID 2 (A): CA 52.809 52.809 51.895 0.913 RESID 2 (A): CB 19.224 19.224 19.668 -0.444 RESID 2 (A): H 8.337 8.337 8.143 0.194 RESID 3 (E): N 120.731 120.731 119.520 1.211 RESID 3 (E): HA 4.256 4.256 4.342 -0.086 RESID 3 (E): C 176.186 176.186 177.186 -1.000 RESID 3 (E): CA 56.377 56.377 56.082 0.295 RESID 3 (E): CB 30.549 30.549 29.473 1.076 RESID 3 (E): H 8.274 8.274 8.601 -0.327 RESID 4 (A): N 125.716 125.716 122.913 2.803 RESID 4 (A): HA 4.345 4.345 4.233 0.112 RESID 4 (A): C 177.530 177.530 177.858 -0.328 RESID 4 (A): CA 52.413 52.413 53.619 -1.206 RESID 4 (A): CB 19.466 19.466 18.958 0.508 RESID 4 (A): H 8.271 8.271 7.936 0.335 RESID 5 (S): N 117.161 117.161 114.282 2.879 RESID 5 (S): HA 4.724 4.724 4.819 -0.095 RESID 5 (S): C 172.661 172.661 173.062 -0.401 RESID 5 (S): CA 56.354 56.354 55.139 1.215 RESID 5 (S): CB 63.442 63.442 63.119 0.323 RESID 5 (S): H 8.259 8.259 7.784 0.475 RESID 6 (P): HA 4.414 4.414 4.334 0.080 RESID 6 (P): C 176.523 176.523 176.136 0.387 RESID 6 (P): CA 63.385 63.385 64.599 -1.214 RESID 6 (P): CB 32.187 32.187 32.016 0.171 RESID 7 (H): N 120.170 120.170 112.953 7.217 RESID 7 (H): HA 4.980 4.980 4.817 0.163 RESID 7 (H): C 172.577 172.577 172.554 0.023 RESID 7 (H): CA 53.492 53.492 52.493 0.999 RESID 7 (H): CB 29.133 29.133 29.703 -0.570 RESID 7 (H): H 8.489 8.489 7.459 1.030 RESID 8 (P): HA 4.546 4.546 4.467 0.079 RESID 8 (P): C 177.382 177.382 176.516 0.866 RESID 8 (P): CA 63.443 63.443 63.416 0.027 RESID 8 (P): CB 32.377 32.377 32.594 -0.217 RESID 9 (G): N 110.263 110.263 108.006 2.257 RESID 9 (G): C 172.859 172.859 173.335 -0.476 RESID 9 (G): CA 45.211 45.211 46.339 -1.128 RESID 9 (G): H 8.635 8.635 8.998 -0.363 RESID 10 (R): N 121.025 121.025 123.798 -2.773 RESID 10 (R): HA 4.782 4.782 4.668 0.114 RESID 10 (R): C 175.125 175.125 174.921 0.204 RESID 10 (R): CA 55.356 55.356 56.375 -1.019 RESID 10 (R): CB 32.982 32.982 28.948 4.034 RESID 10 (R): H 8.229 8.229 8.016 0.213 RESID 11 (Y): N 121.353 121.353 123.712 -2.359 RESID 11 (Y): HA 5.328 5.328 5.665 -0.337 RESID 11 (Y): C 174.229 174.229 174.819 -0.590 RESID 11 (Y): CA 57.049 57.049 56.020 1.028 RESID 11 (Y): CB 43.051 43.051 43.453 -0.402 RESID 11 (Y): H 8.692 8.692 9.361 -0.669 RESID 12 (F): N 122.456 122.456 122.026 0.430 RESID 12 (F): HA 4.884 4.884 5.288 -0.404 RESID 12 (F): C 174.224 174.224 174.835 -0.611 RESID 12 (F): CA 57.019 57.019 56.471 0.548 RESID 12 (F): CB 44.078 44.078 41.975 2.103 RESID 12 (F): H 9.415 9.415 8.936 0.479 RESID 13 (C): N 128.438 128.438 128.631 -0.193 RESID 13 (C): HA 4.653 4.653 4.896 -0.243 RESID 13 (C): C 176.686 176.686 175.266 1.420 RESID 13 (C): CA 58.328 58.328 57.796 0.532 RESID 13 (C): CB 31.220 31.220 27.666 3.554 RESID 13 (C): H 7.942 7.942 8.928 -0.987 RESID 14 (H): N 126.467 126.467 126.271 0.196 RESID 14 (H): HA 4.323 4.323 4.546 -0.223 RESID 14 (H): C 175.452 175.452 176.529 -1.077 RESID 14 (H): CA 58.736 58.736 57.760 0.977 RESID 14 (H): CB 29.191 29.191 30.360 -1.169 RESID 14 (H): H 8.971 8.971 9.451 -0.480 RESID 15 (C): N 123.882 123.882 118.189 5.693 RESID 15 (C): HA 4.442 4.442 4.287 0.155 RESID 15 (C): C 176.939 176.939 175.969 0.970 RESID 15 (C): CA 61.704 61.704 61.149 0.555 RESID 15 (C): CB 28.341 28.341 28.963 -0.622 RESID 15 (C): H 9.195 9.195 8.150 1.045 RESID 16 (C): N 124.898 124.898 120.662 4.236 RESID 16 (C): HA 3.998 3.998 4.549 -0.551 RESID 16 (C): C 175.557 175.557 174.691 0.866 RESID 16 (C): CB 30.961 30.961 27.358 3.603 RESID 16 (C): H 9.794 9.794 8.090 1.704 RESID 17 (S): N 114.055 114.055 113.645 0.410 RESID 17 (S): HA 3.755 3.755 4.120 -0.365 RESID 17 (S): C 173.790 173.790 173.269 0.521 RESID 17 (S): CA 58.868 58.868 59.597 -0.729 RESID 17 (S): CB 61.703 61.703 60.416 1.287 RESID 17 (S): H 7.950 7.950 8.236 -0.286 RESID 18 (V): N 111.916 111.916 111.906 0.010 RESID 18 (V): HA 4.458 4.458 4.302 0.156 RESID 18 (V): C 173.765 173.765 173.574 0.191 RESID 18 (V): CA 59.032 59.032 59.090 -0.058 RESID 18 (V): CB 36.667 36.667 35.516 1.151 RESID 18 (V): H 6.438 6.438 7.025 -0.587 RESID 19 (E): N 123.431 123.431 122.135 1.296 RESID 19 (E): HA 5.023 5.023 4.989 0.034 RESID 19 (E): C 176.506 176.506 176.111 0.395 RESID 19 (E): CA 56.818 56.818 56.239 0.579 RESID 19 (E): CB 30.165 30.165 30.532 -0.367 RESID 19 (E): H 8.346 8.346 8.445 -0.099 RESID 20 (I): N 117.751 117.751 120.769 -3.018 RESID 20 (I): HA 4.741 4.741 4.736 0.005 RESID 20 (I): C 175.511 175.511 173.896 1.615 RESID 20 (I): CA 58.945 58.945 59.282 -0.337 RESID 20 (I): CB 44.667 44.667 41.786 2.881 RESID 20 (I): H 8.537 8.537 9.074 -0.537 RESID 21 (V): N 124.220 124.220 122.307 1.913 RESID 21 (V): HA 4.586 4.586 5.244 -0.658 RESID 21 (V): C 174.640 174.640 174.271 0.369 RESID 21 (V): CA 59.718 59.718 57.736 1.982 RESID 21 (V): CB 32.503 32.503 33.035 -0.532 RESID 21 (V): H 8.203 8.203 8.413 -0.210 RESID 22 (P): HA 4.059 4.059 4.600 -0.541 RESID 22 (P): C 175.352 175.352 176.077 -0.725 RESID 22 (P): CA 62.661 62.661 62.378 0.283 RESID 22 (P): CB 32.014 32.014 32.601 -0.587 RESID 23 (R): N 121.370 121.370 121.749 -0.379 RESID 23 (R): HA 4.255 4.255 4.251 0.004 RESID 23 (R): C 175.759 175.759 176.608 -0.849 RESID 23 (R): CA 56.052 56.052 55.960 0.092 RESID 23 (R): CB 30.886 30.886 29.166 1.720 RESID 23 (R): H 8.635 8.635 8.082 0.553 RESID 24 (L): N 127.914 127.914 127.177 0.737 RESID 24 (L): HA 4.173 4.173 3.843 0.330 RESID 24 (L): C 175.774 175.774 176.012 -0.238 RESID 24 (L): CA 52.938 52.938 58.493 -5.555 RESID 24 (L): CB 41.420 41.420 39.132 2.288 RESID 24 (L): H 8.521 8.521 8.702 -0.181 RESID 25 (P): HA 4.340 4.340 4.126 0.214 RESID 25 (P): C 176.386 176.386 177.204 -0.818 RESID 25 (P): CA 63.667 63.667 64.558 -0.891 RESID 25 (P): CB 34.676 34.676 31.701 2.975 RESID 26 (D): N 122.078 122.078 115.224 6.854 RESID 26 (D): HA 4.387 4.387 4.618 -0.231 RESID 26 (D): C 175.321 175.321 176.162 -0.841 RESID 26 (D): CA 56.355 56.355 54.516 1.839 RESID 26 (D): CB 41.066 41.066 42.849 -1.783 RESID 26 (D): H 8.752 8.752 7.678 1.074 RESID 27 (Y): N 117.607 117.607 117.458 0.149 RESID 27 (Y): HA 3.449 3.449 4.017 -0.568 RESID 27 (Y): C 173.074 173.074 174.199 -1.125 RESID 27 (Y): CA 60.437 60.437 59.140 1.297 RESID 27 (Y): CB 35.060 35.060 35.825 -0.765 RESID 27 (Y): H 8.666 8.666 8.158 0.508 RESID 28 (I): N 111.804 111.804 112.859 -1.055 RESID 28 (I): HA 4.775 4.775 4.490 0.285 RESID 28 (I): C 175.083 175.083 174.537 0.546 RESID 28 (I): CA 57.569 57.569 58.035 -0.466 RESID 28 (I): CB 42.107 42.107 41.414 0.693 RESID 28 (I): H 6.761 6.761 7.358 -0.597 RESID 29 (C): N 126.875 126.875 119.007 7.868 RESID 29 (C): HA 4.408 4.408 4.760 -0.352 RESID 29 (C): C 175.932 175.932 175.096 0.836 RESID 29 (C): CA 56.402 56.402 55.809 0.593 RESID 29 (C): CB 32.214 32.214 27.970 4.244 RESID 29 (C): H 8.783 8.783 8.730 0.053 RESID 30 (P): HA 4.382 4.382 4.446 -0.064 RESID 30 (P): C 176.824 176.824 177.452 -0.628 RESID 30 (P): CA 64.040 64.040 64.473 -0.433 RESID 30 (P): CB 32.344 32.344 31.878 0.467 RESID 31 (R): N 124.131 124.131 117.996 6.135 RESID 31 (R): HA 4.301 4.301 4.439 -0.138 RESID 31 (R): C 177.721 177.721 177.171 0.550 RESID 31 (R): CA 58.190 58.190 57.928 0.262 RESID 31 (R): CB 31.682 31.682 30.813 0.869 RESID 31 (R): H 9.604 9.604 7.669 1.935 RESID 32 (C): N 119.758 119.758 114.125 5.633 RESID 32 (C): HA 4.839 4.839 4.841 -0.002 RESID 32 (C): C 176.450 176.450 174.557 1.893 RESID 32 (C): CA 58.710 58.710 57.576 1.134 RESID 32 (C): CB 33.230 33.230 28.990 4.240 RESID 32 (C): H 8.549 8.549 7.802 0.747 RESID 33 (E): N 118.109 118.109 119.565 -1.456 RESID 33 (E): HA 4.078 4.078 4.059 0.019 RESID 33 (E): C 174.739 174.739 176.036 -1.297 RESID 33 (E): CA 58.518 58.518 57.495 1.023 RESID 33 (E): CB 26.692 26.692 27.249 -0.557 RESID 33 (E): H 7.868 7.868 8.147 -0.279 RESID 34 (S): N 117.224 117.224 114.903 2.321 RESID 34 (S): HA 4.437 4.437 4.499 -0.062 RESID 34 (S): C 175.392 175.392 175.532 -0.140 RESID 34 (S): CA 59.277 59.277 59.912 -0.635 RESID 34 (S): CB 65.429 65.429 64.449 0.980 RESID 34 (S): H 8.786 8.786 8.002 0.784 RESID 35 (G): N 111.095 111.095 107.489 3.606 RESID 35 (G): C 175.730 175.730 174.350 1.380 RESID 35 (G): CA 45.241 45.241 44.610 0.631 RESID 35 (G): H 8.511 8.511 8.448 0.063 RESID 36 (F): N 126.409 126.409 125.439 0.970 RESID 36 (F): HA 5.151 5.151 4.406 0.745 RESID 36 (F): C 174.098 174.098 174.359 -0.261 RESID 36 (F): CA 55.269 55.269 59.676 -4.407 RESID 36 (F): CB 36.027 36.027 37.514 -1.487 RESID 36 (F): H 8.850 8.850 7.585 1.265 RESID 37 (I): N 117.377 117.377 115.833 1.544 RESID 37 (I): HA 5.356 5.356 5.202 0.154 RESID 37 (I): C 175.508 175.508 174.790 0.718 RESID 37 (I): CA 58.687 58.687 58.536 0.151 RESID 37 (I): CB 41.148 41.148 42.563 -1.415 RESID 37 (I): H 7.972 7.972 7.874 0.098 RESID 38 (E): N 124.869 124.869 122.386 2.483 RESID 38 (E): HA 4.885 4.885 4.520 0.365 RESID 38 (E): C 174.300 174.300 175.396 -1.096 RESID 38 (E): CA 54.656 54.656 53.975 0.681 RESID 38 (E): CB 34.589 34.589 31.347 3.242 RESID 38 (E): H 9.131 9.131 8.725 0.406 RESID 39 (E): N 127.840 127.840 127.224 0.616 RESID 39 (E): HA 3.848 3.848 3.090 0.758 RESID 39 (E): C 175.507 175.507 175.728 -0.221 RESID 39 (E): CA 56.505 56.505 55.592 0.913 RESID 39 (E): CB 30.249 30.249 28.584 1.665 RESID 39 (E): H 8.844 8.844 8.635 0.209 N HA C CA CB H RESID 1 (M): 5.055 -0.152 0.902 0.033 2.071 0.247 RESID 2 (A): 2.166 -0.244 0.394 0.913 -0.444 0.194 RESID 3 (E): 1.211 -0.086 -1.000 0.295 1.076 -0.327 RESID 4 (A): 2.803 0.112 -0.328 -1.206 0.508 0.335 RESID 5 (S): 2.879 -0.095 -0.401 1.215 0.323 0.475 RESID 6 (P): ----- 0.080 0.387 -1.214 0.171 ----- RESID 7 (H): 7.217 0.163 0.023 0.999 -0.570 1.030 RESID 8 (P): ----- 0.079 0.866 0.027 -0.217 ----- RESID 9 (G): 2.257 ----- -0.476 -1.128 ----- -0.363 RESID 10 (R): -2.773 0.114 0.204 -1.019 4.034 0.213 RESID 11 (Y): -2.359 -0.337 -0.590 1.028 -0.402 -0.669 RESID 12 (F): 0.430 -0.404 -0.611 0.548 2.103 0.479 RESID 13 (C): -0.193 -0.243 1.420 0.532 3.554 -0.987 RESID 14 (H): 0.196 -0.223 -1.077 0.977 -1.169 -0.480 RESID 15 (C): 5.693 0.155 0.970 0.555 -0.622 1.045 RESID 16 (C): 4.236 -0.551 0.866 ----- 3.603 1.704 RESID 17 (S): 0.410 -0.365 0.521 -0.729 1.287 -0.286 RESID 18 (V): 0.010 0.156 0.191 -0.058 1.151 -0.587 RESID 19 (E): 1.296 0.034 0.395 0.579 -0.367 -0.099 RESID 20 (I): -3.018 0.005 1.615 -0.337 2.881 -0.537 RESID 21 (V): 1.913 -0.658 0.369 1.982 -0.532 -0.210 RESID 22 (P): ----- -0.541 -0.725 0.283 -0.587 ----- RESID 23 (R): -0.379 0.004 -0.849 0.092 1.720 0.553 RESID 24 (L): 0.737 0.330 -0.238 -5.555 2.288 -0.181 RESID 25 (P): ----- 0.214 -0.818 -0.891 2.975 ----- RESID 26 (D): 6.854 -0.231 -0.841 1.839 -1.783 1.074 RESID 27 (Y): 0.149 -0.568 -1.125 1.297 -0.765 0.508 RESID 28 (I): -1.055 0.285 0.546 -0.466 0.693 -0.597 RESID 29 (C): 7.868 -0.352 0.836 0.593 4.244 0.053 RESID 30 (P): ----- -0.064 -0.628 -0.433 0.467 ----- RESID 31 (R): 6.135 -0.138 0.550 0.262 0.869 1.935 RESID 32 (C): 5.633 -0.002 1.893 1.134 4.240 0.747 RESID 33 (E): -1.456 0.019 -1.297 1.023 -0.557 -0.279 RESID 34 (S): 2.321 -0.062 -0.140 -0.635 0.980 0.784 RESID 35 (G): 3.606 ----- 1.380 0.631 ----- 0.063 RESID 36 (F): 0.970 0.745 -0.261 -4.407 -1.487 1.265 RESID 37 (I): 1.544 0.154 0.718 0.151 -1.415 0.098 RESID 38 (E): 2.483 0.365 -1.096 0.681 3.242 0.406 RESID 39 (E): 0.616 0.758 -0.221 0.913 1.665 0.209 DATA CS_STAT_INFO N RMS: 3.404 ppm Count: 34 Average Difference: -1.925 +/- 2.850 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 42 Average Difference: 0.027 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.820 ppm Count: 40 Average Difference: -0.062 +/- 0.828 ppm DATA CS_STAT_INFO CA RMS: 1.414 ppm Count: 39 Average Difference: -0.008 +/- 1.433 ppm DATA CS_STAT_INFO CB RMS: 1.951 ppm Count: 38 Average Difference: -0.952 +/- 1.725 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 34 Average Difference: -0.230 +/- 0.687 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.525 4.525 4.674 -0.149 RESID 0 (S): C 174.776 174.776 174.430 0.346 RESID 0 (S): CA 58.364 58.364 58.043 0.321 RESID 0 (S): CB 64.049 64.049 64.553 -0.504 RESID 1 (M): N 123.174 123.174 122.243 0.931 RESID 1 (M): HA 4.486 4.486 4.264 0.222 RESID 1 (M): C 176.177 176.177 175.755 0.422 RESID 1 (M): CA 55.804 55.804 55.761 0.043 RESID 1 (M): CB 32.941 32.941 31.636 1.305 RESID 1 (M): H 8.592 8.592 8.660 -0.068 RESID 2 (A): N 125.785 125.785 121.207 4.578 RESID 2 (A): HA 4.293 4.293 4.377 -0.084 RESID 2 (A): C 177.812 177.812 178.343 -0.531 RESID 2 (A): CA 52.809 52.809 53.032 -0.223 RESID 2 (A): CB 19.224 19.224 19.641 -0.417 RESID 2 (A): H 8.337 8.337 8.073 0.264 RESID 3 (E): N 120.731 120.731 117.778 2.953 RESID 3 (E): HA 4.256 4.256 4.444 -0.188 RESID 3 (E): C 176.186 176.186 177.598 -1.412 RESID 3 (E): CA 56.377 56.377 56.981 -0.604 RESID 3 (E): CB 30.549 30.549 30.082 0.467 RESID 3 (E): H 8.274 8.274 8.261 0.013 RESID 4 (A): N 125.716 125.716 122.466 3.250 RESID 4 (A): HA 4.345 4.345 3.988 0.357 RESID 4 (A): C 177.530 177.530 177.546 -0.016 RESID 4 (A): CA 52.413 52.413 53.708 -1.294 RESID 4 (A): CB 19.466 19.466 17.701 1.765 RESID 4 (A): H 8.271 8.271 8.164 0.107 RESID 5 (S): N 117.161 117.161 115.149 2.012 RESID 5 (S): HA 4.724 4.724 4.238 0.486 RESID 5 (S): C 172.661 172.661 172.962 -0.301 RESID 5 (S): CA 56.354 56.354 57.729 -1.375 RESID 5 (S): CB 63.442 63.442 63.203 0.239 RESID 5 (S): H 8.259 8.259 8.370 -0.111 RESID 6 (P): HA 4.414 4.414 4.690 -0.276 RESID 6 (P): C 176.523 176.523 175.704 0.819 RESID 6 (P): CA 63.385 63.385 63.177 0.208 RESID 6 (P): CB 32.187 32.187 31.832 0.355 RESID 7 (H): N 120.170 120.170 118.689 1.481 RESID 7 (H): HA 4.980 4.980 4.906 0.074 RESID 7 (H): C 172.577 172.577 173.534 -0.957 RESID 7 (H): CA 53.492 53.492 52.710 0.782 RESID 7 (H): CB 29.133 29.133 30.499 -1.366 RESID 7 (H): H 8.489 8.489 7.427 1.062 RESID 8 (P): HA 4.546 4.546 4.585 -0.039 RESID 8 (P): C 177.382 177.382 175.991 1.391 RESID 8 (P): CA 63.443 63.443 62.878 0.565 RESID 8 (P): CB 32.377 32.377 32.986 -0.609 RESID 9 (G): N 110.263 110.263 108.062 2.201 RESID 9 (G): C 172.859 172.859 173.557 -0.698 RESID 9 (G): CA 45.211 45.211 46.133 -0.922 RESID 9 (G): H 8.635 8.635 8.965 -0.330 RESID 10 (R): N 121.025 121.025 123.716 -2.691 RESID 10 (R): HA 4.782 4.782 4.589 0.193 RESID 10 (R): C 175.125 175.125 174.915 0.210 RESID 10 (R): CA 55.356 55.356 56.456 -1.100 RESID 10 (R): CB 32.982 32.982 28.870 4.112 RESID 10 (R): H 8.229 8.229 7.985 0.244 RESID 11 (Y): N 121.353 121.353 123.685 -2.332 RESID 11 (Y): HA 5.328 5.328 5.713 -0.385 RESID 11 (Y): C 174.229 174.229 174.838 -0.609 RESID 11 (Y): CA 57.049 57.049 56.099 0.950 RESID 11 (Y): CB 43.051 43.051 43.486 -0.435 RESID 11 (Y): H 8.692 8.692 9.266 -0.574 RESID 12 (F): N 122.456 122.456 122.006 0.450 RESID 12 (F): HA 4.884 4.884 5.348 -0.464 RESID 12 (F): C 174.224 174.224 174.800 -0.576 RESID 12 (F): CA 57.019 57.019 56.455 0.564 RESID 12 (F): CB 44.078 44.078 42.104 1.974 RESID 12 (F): H 9.415 9.415 9.051 0.364 RESID 13 (C): N 128.438 128.438 128.450 -0.012 RESID 13 (C): HA 4.653 4.653 4.969 -0.316 RESID 13 (C): C 176.686 176.686 175.311 1.375 RESID 13 (C): CA 58.328 58.328 57.702 0.626 RESID 13 (C): CB 31.220 31.220 28.064 3.156 RESID 13 (C): H 7.942 7.942 8.908 -0.966 RESID 14 (H): N 126.467 126.467 125.825 0.642 RESID 14 (H): HA 4.323 4.323 4.608 -0.285 RESID 14 (H): C 175.452 175.452 176.262 -0.810 RESID 14 (H): CA 58.736 58.736 57.954 0.782 RESID 14 (H): CB 29.191 29.191 30.649 -1.458 RESID 14 (H): H 8.971 8.971 9.471 -0.500 RESID 15 (C): N 123.882 123.882 118.171 5.711 RESID 15 (C): HA 4.442 4.442 4.306 0.136 RESID 15 (C): C 176.939 176.939 176.087 0.852 RESID 15 (C): CA 61.704 61.704 60.982 0.722 RESID 15 (C): CB 28.341 28.341 28.929 -0.588 RESID 15 (C): H 9.195 9.195 8.139 1.056 RESID 16 (C): N 124.898 124.898 120.609 4.289 RESID 16 (C): HA 3.998 3.998 4.501 -0.503 RESID 16 (C): C 175.557 175.557 174.782 0.775 RESID 16 (C): CB 30.961 30.961 27.259 3.702 RESID 16 (C): H 9.794 9.794 8.113 1.681 RESID 17 (S): N 114.055 114.055 113.907 0.148 RESID 17 (S): HA 3.755 3.755 4.113 -0.358 RESID 17 (S): C 173.790 173.790 173.277 0.513 RESID 17 (S): CA 58.868 58.868 59.470 -0.602 RESID 17 (S): CB 61.703 61.703 60.661 1.042 RESID 17 (S): H 7.950 7.950 8.156 -0.206 RESID 18 (V): N 111.916 111.916 112.800 -0.884 RESID 18 (V): HA 4.458 4.458 4.297 0.161 RESID 18 (V): C 173.765 173.765 173.554 0.211 RESID 18 (V): CA 59.032 59.032 59.575 -0.543 RESID 18 (V): CB 36.667 36.667 34.811 1.856 RESID 18 (V): H 6.438 6.438 6.984 -0.546 RESID 19 (E): N 123.431 123.431 121.801 1.630 RESID 19 (E): HA 5.023 5.023 5.070 -0.047 RESID 19 (E): C 176.506 176.506 175.818 0.688 RESID 19 (E): CA 56.818 56.818 56.286 0.532 RESID 19 (E): CB 30.165 30.165 30.497 -0.332 RESID 19 (E): H 8.346 8.346 8.380 -0.034 RESID 20 (I): N 117.751 117.751 120.156 -2.405 RESID 20 (I): HA 4.741 4.741 4.714 0.027 RESID 20 (I): C 175.511 175.511 173.926 1.585 RESID 20 (I): CA 58.945 58.945 59.422 -0.477 RESID 20 (I): CB 44.667 44.667 41.487 3.180 RESID 20 (I): H 8.537 8.537 8.846 -0.309 RESID 21 (V): N 124.220 124.220 122.151 2.069 RESID 21 (V): HA 4.586 4.586 5.166 -0.580 RESID 21 (V): C 174.640 174.640 174.075 0.565 RESID 21 (V): CA 59.718 59.718 57.811 1.907 RESID 21 (V): CB 32.503 32.503 32.853 -0.351 RESID 21 (V): H 8.203 8.203 8.374 -0.171 RESID 22 (P): HA 4.059 4.059 4.693 -0.634 RESID 22 (P): C 175.352 175.352 176.133 -0.781 RESID 22 (P): CA 62.661 62.661 62.670 -0.010 RESID 22 (P): CB 32.014 32.014 32.385 -0.371 RESID 23 (R): N 121.370 121.370 122.616 -1.246 RESID 23 (R): HA 4.255 4.255 4.219 0.036 RESID 23 (R): C 175.759 175.759 176.704 -0.945 RESID 23 (R): CA 56.052 56.052 56.049 0.003 RESID 23 (R): CB 30.886 30.886 29.224 1.662 RESID 23 (R): H 8.635 8.635 8.133 0.502 RESID 24 (L): N 127.914 127.914 127.101 0.813 RESID 24 (L): HA 4.173 4.173 3.692 0.481 RESID 24 (L): C 175.774 175.774 176.009 -0.235 RESID 24 (L): CA 52.938 52.938 58.622 -5.684 RESID 24 (L): CB 41.420 41.420 39.038 2.382 RESID 24 (L): H 8.521 8.521 8.669 -0.148 RESID 25 (P): HA 4.340 4.340 4.147 0.193 RESID 25 (P): C 176.386 176.386 177.121 -0.735 RESID 25 (P): CA 63.667 63.667 64.544 -0.877 RESID 25 (P): CB 34.676 34.676 31.720 2.956 RESID 26 (D): N 122.078 122.078 114.402 7.676 RESID 26 (D): HA 4.387 4.387 4.652 -0.265 RESID 26 (D): C 175.321 175.321 175.979 -0.658 RESID 26 (D): CA 56.355 56.355 54.401 1.954 RESID 26 (D): CB 41.066 41.066 42.841 -1.775 RESID 26 (D): H 8.752 8.752 7.786 0.966 RESID 27 (Y): N 117.607 117.607 118.259 -0.652 RESID 27 (Y): HA 3.449 3.449 3.955 -0.506 RESID 27 (Y): C 173.074 173.074 174.375 -1.301 RESID 27 (Y): CA 60.437 60.437 59.235 1.202 RESID 27 (Y): CB 35.060 35.060 35.643 -0.583 RESID 27 (Y): H 8.666 8.666 8.082 0.584 RESID 28 (I): N 111.804 111.804 112.469 -0.665 RESID 28 (I): HA 4.775 4.775 4.522 0.253 RESID 28 (I): C 175.083 175.083 174.741 0.342 RESID 28 (I): CA 57.569 57.569 58.696 -1.127 RESID 28 (I): CB 42.107 42.107 40.989 1.117 RESID 28 (I): H 6.761 6.761 7.250 -0.489 RESID 29 (C): N 126.875 126.875 119.005 7.870 RESID 29 (C): HA 4.408 4.408 4.762 -0.354 RESID 29 (C): C 175.932 175.932 175.070 0.862 RESID 29 (C): CA 56.402 56.402 55.814 0.588 RESID 29 (C): CB 32.214 32.214 27.980 4.234 RESID 29 (C): H 8.783 8.783 8.716 0.067 RESID 30 (P): HA 4.382 4.382 4.463 -0.081 RESID 30 (P): C 176.824 176.824 177.191 -0.367 RESID 30 (P): CA 64.040 64.040 64.333 -0.293 RESID 30 (P): CB 32.344 32.344 31.907 0.437 RESID 31 (R): N 124.131 124.131 116.794 7.337 RESID 31 (R): HA 4.301 4.301 4.404 -0.103 RESID 31 (R): C 177.721 177.721 177.137 0.584 RESID 31 (R): CA 58.190 58.190 57.199 0.991 RESID 31 (R): CB 31.682 31.682 31.316 0.366 RESID 31 (R): H 9.604 9.604 7.664 1.940 RESID 32 (C): N 119.758 119.758 114.158 5.600 RESID 32 (C): HA 4.839 4.839 4.833 0.006 RESID 32 (C): C 176.450 176.450 174.291 2.159 RESID 32 (C): CA 58.710 58.710 57.691 1.019 RESID 32 (C): CB 33.230 33.230 29.554 3.676 RESID 32 (C): H 8.549 8.549 7.744 0.805 RESID 33 (E): N 118.109 118.109 120.166 -2.057 RESID 33 (E): HA 4.078 4.078 4.054 0.024 RESID 33 (E): C 174.739 174.739 175.978 -1.239 RESID 33 (E): CA 58.518 58.518 57.481 1.037 RESID 33 (E): CB 26.692 26.692 27.353 -0.661 RESID 33 (E): H 7.868 7.868 8.223 -0.355 RESID 34 (S): N 117.224 117.224 114.876 2.348 RESID 34 (S): HA 4.437 4.437 4.532 -0.095 RESID 34 (S): C 175.392 175.392 175.515 -0.123 RESID 34 (S): CA 59.277 59.277 59.562 -0.285 RESID 34 (S): CB 65.429 65.429 64.449 0.980 RESID 34 (S): H 8.786 8.786 8.100 0.686 RESID 35 (G): N 111.095 111.095 107.656 3.439 RESID 35 (G): C 175.730 175.730 174.355 1.375 RESID 35 (G): CA 45.241 45.241 44.660 0.581 RESID 35 (G): H 8.511 8.511 8.506 0.005 RESID 36 (F): N 126.409 126.409 125.168 1.241 RESID 36 (F): HA 5.151 5.151 4.408 0.743 RESID 36 (F): C 174.098 174.098 174.708 -0.610 RESID 36 (F): CA 55.269 55.269 58.984 -3.715 RESID 36 (F): CB 36.027 36.027 37.577 -1.550 RESID 36 (F): H 8.850 8.850 7.677 1.173 RESID 37 (I): N 117.377 117.377 115.900 1.477 RESID 37 (I): HA 5.356 5.356 5.324 0.032 RESID 37 (I): C 175.508 175.508 174.787 0.721 RESID 37 (I): CA 58.687 58.687 58.612 0.075 RESID 37 (I): CB 41.148 41.148 42.532 -1.384 RESID 37 (I): H 7.972 7.972 7.852 0.120 RESID 38 (E): N 124.869 124.869 122.852 2.017 RESID 38 (E): HA 4.885 4.885 4.562 0.323 RESID 38 (E): C 174.300 174.300 175.321 -1.021 RESID 38 (E): CA 54.656 54.656 54.890 -0.234 RESID 38 (E): CB 34.589 34.589 32.297 2.292 RESID 38 (E): H 9.131 9.131 8.863 0.268 RESID 39 (E): N 127.840 127.840 126.956 0.884 RESID 39 (E): HA 3.848 3.848 3.227 0.621 RESID 39 (E): C 175.507 175.507 175.542 -0.035 RESID 39 (E): CA 56.505 56.505 55.772 0.733 RESID 39 (E): CB 30.249 30.249 29.025 1.224 RESID 39 (E): H 8.844 8.844 8.638 0.206 N HA C CA CB H RESID 1 (M): 0.931 0.222 0.422 0.043 1.305 -0.068 RESID 2 (A): 4.578 -0.084 -0.531 -0.223 -0.417 0.264 RESID 3 (E): 2.953 -0.188 -1.412 -0.604 0.467 0.013 RESID 4 (A): 3.250 0.357 -0.016 -1.294 1.765 0.107 RESID 5 (S): 2.012 0.486 -0.301 -1.375 0.239 -0.111 RESID 6 (P): ----- -0.276 0.819 0.208 0.355 ----- RESID 7 (H): 1.481 0.074 -0.957 0.782 -1.366 1.062 RESID 8 (P): ----- -0.039 1.391 0.565 -0.609 ----- RESID 9 (G): 2.201 ----- -0.698 -0.922 ----- -0.330 RESID 10 (R): -2.691 0.193 0.210 -1.100 4.112 0.244 RESID 11 (Y): -2.332 -0.385 -0.609 0.950 -0.435 -0.574 RESID 12 (F): 0.450 -0.464 -0.576 0.564 1.974 0.364 RESID 13 (C): -0.012 -0.316 1.375 0.626 3.156 -0.966 RESID 14 (H): 0.642 -0.285 -0.810 0.782 -1.458 -0.500 RESID 15 (C): 5.711 0.136 0.852 0.722 -0.588 1.056 RESID 16 (C): 4.289 -0.503 0.775 ----- 3.702 1.681 RESID 17 (S): 0.148 -0.358 0.513 -0.602 1.042 -0.206 RESID 18 (V): -0.884 0.161 0.211 -0.543 1.856 -0.546 RESID 19 (E): 1.630 -0.047 0.688 0.532 -0.332 -0.034 RESID 20 (I): -2.405 0.027 1.585 -0.477 3.180 -0.309 RESID 21 (V): 2.069 -0.580 0.565 1.907 -0.351 -0.171 RESID 22 (P): ----- -0.634 -0.781 -0.010 -0.371 ----- RESID 23 (R): -1.246 0.036 -0.945 0.003 1.662 0.502 RESID 24 (L): 0.813 0.481 -0.235 -5.684 2.382 -0.148 RESID 25 (P): ----- 0.193 -0.735 -0.877 2.956 ----- RESID 26 (D): 7.676 -0.265 -0.658 1.954 -1.775 0.966 RESID 27 (Y): -0.652 -0.506 -1.301 1.202 -0.583 0.584 RESID 28 (I): -0.665 0.253 0.342 -1.127 1.117 -0.489 RESID 29 (C): 7.870 -0.354 0.862 0.588 4.234 0.067 RESID 30 (P): ----- -0.081 -0.367 -0.293 0.437 ----- RESID 31 (R): 7.337 -0.103 0.584 0.991 0.366 1.940 RESID 32 (C): 5.600 0.006 2.159 1.019 3.676 0.805 RESID 33 (E): -2.057 0.024 -1.239 1.037 -0.661 -0.355 RESID 34 (S): 2.348 -0.095 -0.123 -0.285 0.980 0.686 RESID 35 (G): 3.439 ----- 1.375 0.581 ----- 0.005 RESID 36 (F): 1.241 0.743 -0.610 -3.715 -1.550 1.173 RESID 37 (I): 1.477 0.032 0.721 0.075 -1.384 0.120 RESID 38 (E): 2.017 0.323 -1.021 -0.234 2.292 0.268 RESID 39 (E): 0.884 0.621 -0.035 0.733 1.224 0.206 DATA CS_STAT_INFO N RMS: 3.296 ppm Count: 34 Average Difference: -1.768 +/- 2.823 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 42 Average Difference: 0.021 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 40 Average Difference: -0.046 +/- 0.883 ppm DATA CS_STAT_INFO CA RMS: 1.365 ppm Count: 39 Average Difference: 0.082 +/- 1.380 ppm DATA CS_STAT_INFO CB RMS: 1.893 ppm Count: 38 Average Difference: -0.845 +/- 1.717 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 34 Average Difference: -0.215 +/- 0.656 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.525 4.525 4.357 0.168 RESID 0 (S): C 174.776 174.776 175.822 -1.046 RESID 0 (S): CA 58.364 58.364 58.690 -0.326 RESID 0 (S): CB 64.049 64.049 63.968 0.081 RESID 1 (M): N 123.174 123.174 120.807 2.367 RESID 1 (M): HA 4.486 4.486 4.044 0.442 RESID 1 (M): C 176.177 176.177 175.165 1.012 RESID 1 (M): CA 55.804 55.804 57.243 -1.439 RESID 1 (M): CB 32.941 32.941 31.535 1.406 RESID 1 (M): H 8.592 8.592 8.076 0.516 RESID 2 (A): N 125.785 125.785 120.695 5.090 RESID 2 (A): HA 4.293 4.293 4.441 -0.148 RESID 2 (A): C 177.812 177.812 177.640 0.172 RESID 2 (A): CA 52.809 52.809 51.145 1.664 RESID 2 (A): CB 19.224 19.224 18.282 0.942 RESID 2 (A): H 8.337 8.337 7.680 0.657 RESID 3 (E): N 120.731 120.731 121.821 -1.090 RESID 3 (E): HA 4.256 4.256 4.103 0.153 RESID 3 (E): C 176.186 176.186 176.715 -0.529 RESID 3 (E): CA 56.377 56.377 59.129 -2.752 RESID 3 (E): CB 30.549 30.549 29.286 1.263 RESID 3 (E): H 8.274 8.274 7.835 0.439 RESID 4 (A): N 125.716 125.716 121.493 4.223 RESID 4 (A): HA 4.345 4.345 4.518 -0.173 RESID 4 (A): C 177.530 177.530 176.557 0.973 RESID 4 (A): CA 52.413 52.413 52.042 0.371 RESID 4 (A): CB 19.466 19.466 18.728 0.738 RESID 4 (A): H 8.271 8.271 8.267 0.004 RESID 5 (S): N 117.161 117.161 114.844 2.317 RESID 5 (S): HA 4.724 4.724 4.883 -0.159 RESID 5 (S): C 172.661 172.661 171.782 0.879 RESID 5 (S): CA 56.354 56.354 56.089 0.265 RESID 5 (S): CB 63.442 63.442 64.492 -1.050 RESID 5 (S): H 8.259 8.259 7.740 0.519 RESID 6 (P): HA 4.414 4.414 4.410 0.004 RESID 6 (P): C 176.523 176.523 175.312 1.211 RESID 6 (P): CA 63.385 63.385 63.549 -0.164 RESID 6 (P): CB 32.187 32.187 31.863 0.324 RESID 7 (H): N 120.170 120.170 121.327 -1.157 RESID 7 (H): HA 4.980 4.980 4.940 0.040 RESID 7 (H): C 172.577 172.577 173.119 -0.542 RESID 7 (H): CA 53.492 53.492 53.284 0.208 RESID 7 (H): CB 29.133 29.133 31.335 -2.202 RESID 7 (H): H 8.489 8.489 7.656 0.833 RESID 8 (P): HA 4.546 4.546 4.729 -0.183 RESID 8 (P): C 177.382 177.382 176.374 1.008 RESID 8 (P): CA 63.443 63.443 63.115 0.328 RESID 8 (P): CB 32.377 32.377 32.859 -0.482 RESID 9 (G): N 110.263 110.263 110.939 -0.676 RESID 9 (G): C 172.859 172.859 173.488 -0.629 RESID 9 (G): CA 45.211 45.211 46.237 -1.026 RESID 9 (G): H 8.635 8.635 8.871 -0.236 RESID 10 (R): N 121.025 121.025 123.576 -2.551 RESID 10 (R): HA 4.782 4.782 4.733 0.049 RESID 10 (R): C 175.125 175.125 174.925 0.200 RESID 10 (R): CA 55.356 55.356 56.248 -0.892 RESID 10 (R): CB 32.982 32.982 29.125 3.857 RESID 10 (R): H 8.229 8.229 8.112 0.117 RESID 11 (Y): N 121.353 121.353 123.745 -2.392 RESID 11 (Y): HA 5.328 5.328 5.681 -0.353 RESID 11 (Y): C 174.229 174.229 174.724 -0.495 RESID 11 (Y): CA 57.049 57.049 56.125 0.924 RESID 11 (Y): CB 43.051 43.051 43.513 -0.462 RESID 11 (Y): H 8.692 8.692 9.390 -0.698 RESID 12 (F): N 122.456 122.456 122.044 0.412 RESID 12 (F): HA 4.884 4.884 5.339 -0.455 RESID 12 (F): C 174.224 174.224 174.730 -0.506 RESID 12 (F): CA 57.019 57.019 56.412 0.607 RESID 12 (F): CB 44.078 44.078 42.044 2.034 RESID 12 (F): H 9.415 9.415 9.083 0.332 RESID 13 (C): N 128.438 128.438 128.378 0.060 RESID 13 (C): HA 4.653 4.653 5.043 -0.390 RESID 13 (C): C 176.686 176.686 175.299 1.387 RESID 13 (C): CA 58.328 58.328 57.624 0.704 RESID 13 (C): CB 31.220 31.220 28.328 2.892 RESID 13 (C): H 7.942 7.942 8.923 -0.981 RESID 14 (H): N 126.467 126.467 125.550 0.917 RESID 14 (H): HA 4.323 4.323 4.609 -0.286 RESID 14 (H): C 175.452 175.452 176.429 -0.977 RESID 14 (H): CA 58.736 58.736 58.122 0.614 RESID 14 (H): CB 29.191 29.191 30.667 -1.476 RESID 14 (H): H 8.971 8.971 9.565 -0.594 RESID 15 (C): N 123.882 123.882 118.054 5.828 RESID 15 (C): HA 4.442 4.442 4.270 0.172 RESID 15 (C): C 176.939 176.939 175.938 1.001 RESID 15 (C): CA 61.704 61.704 62.006 -0.302 RESID 15 (C): CB 28.341 28.341 28.712 -0.371 RESID 15 (C): H 9.195 9.195 8.327 0.868 RESID 16 (C): N 124.898 124.898 119.018 5.880 RESID 16 (C): HA 3.998 3.998 4.539 -0.541 RESID 16 (C): C 175.557 175.557 174.673 0.884 RESID 16 (C): CB 30.961 30.961 27.567 3.394 RESID 16 (C): H 9.794 9.794 8.147 1.647 RESID 17 (S): N 114.055 114.055 113.846 0.209 RESID 17 (S): HA 3.755 3.755 4.071 -0.316 RESID 17 (S): C 173.790 173.790 173.267 0.523 RESID 17 (S): CA 58.868 58.868 59.457 -0.589 RESID 17 (S): CB 61.703 61.703 60.445 1.258 RESID 17 (S): H 7.950 7.950 7.970 -0.020 RESID 18 (V): N 111.916 111.916 111.883 0.033 RESID 18 (V): HA 4.458 4.458 4.304 0.154 RESID 18 (V): C 173.765 173.765 173.616 0.149 RESID 18 (V): CA 59.032 59.032 59.059 -0.027 RESID 18 (V): CB 36.667 36.667 35.464 1.203 RESID 18 (V): H 6.438 6.438 6.986 -0.548 RESID 19 (E): N 123.431 123.431 122.130 1.301 RESID 19 (E): HA 5.023 5.023 4.994 0.029 RESID 19 (E): C 176.506 176.506 175.806 0.700 RESID 19 (E): CA 56.818 56.818 56.539 0.279 RESID 19 (E): CB 30.165 30.165 30.524 -0.359 RESID 19 (E): H 8.346 8.346 8.403 -0.057 RESID 20 (I): N 117.751 117.751 120.182 -2.431 RESID 20 (I): HA 4.741 4.741 4.753 -0.012 RESID 20 (I): C 175.511 175.511 173.925 1.586 RESID 20 (I): CA 58.945 58.945 59.353 -0.408 RESID 20 (I): CB 44.667 44.667 41.601 3.066 RESID 20 (I): H 8.537 8.537 8.837 -0.300 RESID 21 (V): N 124.220 124.220 121.422 2.798 RESID 21 (V): HA 4.586 4.586 5.240 -0.654 RESID 21 (V): C 174.640 174.640 174.102 0.538 RESID 21 (V): CA 59.718 59.718 57.827 1.891 RESID 21 (V): CB 32.503 32.503 34.123 -1.620 RESID 21 (V): H 8.203 8.203 8.352 -0.149 RESID 22 (P): HA 4.059 4.059 4.670 -0.611 RESID 22 (P): C 175.352 175.352 176.097 -0.745 RESID 22 (P): CA 62.661 62.661 62.683 -0.022 RESID 22 (P): CB 32.014 32.014 32.277 -0.263 RESID 23 (R): N 121.370 121.370 122.843 -1.473 RESID 23 (R): HA 4.255 4.255 4.184 0.071 RESID 23 (R): C 175.759 175.759 176.788 -1.029 RESID 23 (R): CA 56.052 56.052 56.144 -0.092 RESID 23 (R): CB 30.886 30.886 29.184 1.702 RESID 23 (R): H 8.635 8.635 8.152 0.483 RESID 24 (L): N 127.914 127.914 127.258 0.656 RESID 24 (L): HA 4.173 4.173 3.677 0.496 RESID 24 (L): C 175.774 175.774 175.943 -0.169 RESID 24 (L): CA 52.938 52.938 58.542 -5.604 RESID 24 (L): CB 41.420 41.420 39.154 2.266 RESID 24 (L): H 8.521 8.521 8.563 -0.042 RESID 25 (P): HA 4.340 4.340 4.177 0.163 RESID 25 (P): C 176.386 176.386 176.840 -0.454 RESID 25 (P): CA 63.667 63.667 64.529 -0.862 RESID 25 (P): CB 34.676 34.676 31.820 2.856 RESID 26 (D): N 122.078 122.078 115.017 7.061 RESID 26 (D): HA 4.387 4.387 4.736 -0.349 RESID 26 (D): C 175.321 175.321 175.565 -0.244 RESID 26 (D): CA 56.355 56.355 54.138 2.217 RESID 26 (D): CB 41.066 41.066 42.828 -1.762 RESID 26 (D): H 8.752 8.752 7.697 1.055 RESID 27 (Y): N 117.607 117.607 116.757 0.850 RESID 27 (Y): HA 3.449 3.449 3.983 -0.534 RESID 27 (Y): C 173.074 173.074 174.427 -1.353 RESID 27 (Y): CA 60.437 60.437 59.364 1.073 RESID 27 (Y): CB 35.060 35.060 35.731 -0.671 RESID 27 (Y): H 8.666 8.666 8.039 0.627 RESID 28 (I): N 111.804 111.804 113.019 -1.215 RESID 28 (I): HA 4.775 4.775 4.427 0.348 RESID 28 (I): C 175.083 175.083 174.809 0.274 RESID 28 (I): CA 57.569 57.569 58.251 -0.682 RESID 28 (I): CB 42.107 42.107 40.944 1.163 RESID 28 (I): H 6.761 6.761 7.279 -0.518 RESID 29 (C): N 126.875 126.875 118.837 8.038 RESID 29 (C): HA 4.408 4.408 4.750 -0.342 RESID 29 (C): C 175.932 175.932 174.979 0.953 RESID 29 (C): CA 56.402 56.402 55.931 0.471 RESID 29 (C): CB 32.214 32.214 28.024 4.190 RESID 29 (C): H 8.783 8.783 8.717 0.066 RESID 30 (P): HA 4.382 4.382 4.499 -0.117 RESID 30 (P): C 176.824 176.824 177.038 -0.214 RESID 30 (P): CA 64.040 64.040 64.216 -0.176 RESID 30 (P): CB 32.344 32.344 31.835 0.509 RESID 31 (R): N 124.131 124.131 117.483 6.648 RESID 31 (R): HA 4.301 4.301 4.445 -0.144 RESID 31 (R): C 177.721 177.721 176.996 0.725 RESID 31 (R): CA 58.190 58.190 57.761 0.429 RESID 31 (R): CB 31.682 31.682 31.010 0.672 RESID 31 (R): H 9.604 9.604 7.880 1.724 RESID 32 (C): N 119.758 119.758 112.472 7.286 RESID 32 (C): HA 4.839 4.839 4.900 -0.061 RESID 32 (C): C 176.450 176.450 174.004 2.446 RESID 32 (C): CA 58.710 58.710 57.320 1.390 RESID 32 (C): CB 33.230 33.230 29.582 3.648 RESID 32 (C): H 8.549 8.549 7.582 0.967 RESID 33 (E): N 118.109 118.109 119.897 -1.788 RESID 33 (E): HA 4.078 4.078 4.056 0.022 RESID 33 (E): C 174.739 174.739 176.039 -1.300 RESID 33 (E): CA 58.518 58.518 57.585 0.933 RESID 33 (E): CB 26.692 26.692 27.302 -0.610 RESID 33 (E): H 7.868 7.868 8.259 -0.391 RESID 34 (S): N 117.224 117.224 114.925 2.299 RESID 34 (S): HA 4.437 4.437 4.521 -0.084 RESID 34 (S): C 175.392 175.392 175.529 -0.137 RESID 34 (S): CA 59.277 59.277 59.651 -0.374 RESID 34 (S): CB 65.429 65.429 64.525 0.904 RESID 34 (S): H 8.786 8.786 7.944 0.842 RESID 35 (G): N 111.095 111.095 107.700 3.395 RESID 35 (G): C 175.730 175.730 174.352 1.378 RESID 35 (G): CA 45.241 45.241 44.636 0.605 RESID 35 (G): H 8.511 8.511 8.489 0.022 RESID 36 (F): N 126.409 126.409 124.982 1.427 RESID 36 (F): HA 5.151 5.151 4.440 0.711 RESID 36 (F): C 174.098 174.098 174.657 -0.559 RESID 36 (F): CA 55.269 55.269 58.952 -3.683 RESID 36 (F): CB 36.027 36.027 37.528 -1.501 RESID 36 (F): H 8.850 8.850 7.646 1.204 RESID 37 (I): N 117.377 117.377 115.760 1.617 RESID 37 (I): HA 5.356 5.356 5.436 -0.080 RESID 37 (I): C 175.508 175.508 174.881 0.627 RESID 37 (I): CA 58.687 58.687 58.675 0.012 RESID 37 (I): CB 41.148 41.148 42.550 -1.402 RESID 37 (I): H 7.972 7.972 7.939 0.034 RESID 38 (E): N 124.869 124.869 123.201 1.668 RESID 38 (E): HA 4.885 4.885 4.615 0.270 RESID 38 (E): C 174.300 174.300 175.372 -1.072 RESID 38 (E): CA 54.656 54.656 54.906 -0.250 RESID 38 (E): CB 34.589 34.589 32.392 2.197 RESID 38 (E): H 9.131 9.131 8.937 0.194 RESID 39 (E): N 127.840 127.840 126.889 0.951 RESID 39 (E): HA 3.848 3.848 3.196 0.652 RESID 39 (E): C 175.507 175.507 175.621 -0.114 RESID 39 (E): CA 56.505 56.505 55.803 0.702 RESID 39 (E): CB 30.249 30.249 28.966 1.282 RESID 39 (E): H 8.844 8.844 8.652 0.192 N HA C CA CB H RESID 1 (M): 2.367 0.442 1.012 -1.439 1.406 0.516 RESID 2 (A): 5.090 -0.148 0.172 1.664 0.942 0.657 RESID 3 (E): -1.090 0.153 -0.529 -2.752 1.263 0.439 RESID 4 (A): 4.223 -0.173 0.973 0.371 0.738 0.004 RESID 5 (S): 2.317 -0.159 0.879 0.265 -1.050 0.519 RESID 6 (P): ----- 0.004 1.211 -0.164 0.324 ----- RESID 7 (H): -1.157 0.040 -0.542 0.208 -2.202 0.833 RESID 8 (P): ----- -0.183 1.008 0.328 -0.482 ----- RESID 9 (G): -0.676 ----- -0.629 -1.026 ----- -0.236 RESID 10 (R): -2.551 0.049 0.200 -0.892 3.857 0.117 RESID 11 (Y): -2.392 -0.353 -0.495 0.924 -0.462 -0.698 RESID 12 (F): 0.412 -0.455 -0.506 0.607 2.034 0.332 RESID 13 (C): 0.060 -0.390 1.387 0.704 2.892 -0.981 RESID 14 (H): 0.917 -0.286 -0.977 0.614 -1.476 -0.594 RESID 15 (C): 5.828 0.172 1.001 -0.302 -0.371 0.868 RESID 16 (C): 5.880 -0.541 0.884 ----- 3.394 1.647 RESID 17 (S): 0.209 -0.316 0.523 -0.589 1.258 -0.020 RESID 18 (V): 0.033 0.154 0.149 -0.027 1.203 -0.548 RESID 19 (E): 1.301 0.029 0.700 0.279 -0.359 -0.057 RESID 20 (I): -2.431 -0.012 1.586 -0.408 3.066 -0.300 RESID 21 (V): 2.798 -0.654 0.538 1.891 -1.620 -0.149 RESID 22 (P): ----- -0.611 -0.745 -0.022 -0.263 ----- RESID 23 (R): -1.473 0.071 -1.029 -0.092 1.702 0.483 RESID 24 (L): 0.656 0.496 -0.169 -5.604 2.266 -0.042 RESID 25 (P): ----- 0.163 -0.454 -0.862 2.856 ----- RESID 26 (D): 7.061 -0.349 -0.244 2.217 -1.762 1.055 RESID 27 (Y): 0.850 -0.534 -1.353 1.073 -0.671 0.627 RESID 28 (I): -1.215 0.348 0.274 -0.682 1.163 -0.518 RESID 29 (C): 8.038 -0.342 0.953 0.471 4.190 0.066 RESID 30 (P): ----- -0.117 -0.214 -0.176 0.509 ----- RESID 31 (R): 6.648 -0.144 0.725 0.429 0.672 1.724 RESID 32 (C): 7.286 -0.061 2.446 1.390 3.648 0.967 RESID 33 (E): -1.788 0.022 -1.300 0.933 -0.610 -0.391 RESID 34 (S): 2.299 -0.084 -0.137 -0.374 0.904 0.842 RESID 35 (G): 3.395 ----- 1.378 0.605 ----- 0.022 RESID 36 (F): 1.427 0.711 -0.559 -3.683 -1.501 1.204 RESID 37 (I): 1.617 -0.080 0.627 0.012 -1.402 0.034 RESID 38 (E): 1.668 0.270 -1.072 -0.250 2.197 0.194 RESID 39 (E): 0.951 0.652 -0.114 0.702 1.282 0.192 DATA CS_STAT_INFO N RMS: 3.429 ppm Count: 34 Average Difference: -1.722 +/- 3.010 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 42 Average Difference: 0.037 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.906 ppm Count: 40 Average Difference: -0.163 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 1.411 ppm Count: 39 Average Difference: 0.102 +/- 1.426 ppm DATA CS_STAT_INFO CB RMS: 1.868 ppm Count: 38 Average Difference: -0.779 +/- 1.720 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 34 Average Difference: -0.259 +/- 0.645 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.525 4.525 4.308 0.217 RESID 0 (S): C 174.776 174.776 175.346 -0.570 RESID 0 (S): CA 58.364 58.364 58.524 -0.160 RESID 0 (S): CB 64.049 64.049 63.114 0.935 RESID 1 (M): N 123.174 123.174 119.595 3.579 RESID 1 (M): HA 4.486 4.486 4.429 0.057 RESID 1 (M): C 176.177 176.177 176.570 -0.393 RESID 1 (M): CA 55.804 55.804 56.867 -1.063 RESID 1 (M): CB 32.941 32.941 32.839 0.103 RESID 1 (M): H 8.592 8.592 7.930 0.662 RESID 2 (A): N 125.785 125.785 121.329 4.456 RESID 2 (A): HA 4.293 4.293 4.342 -0.049 RESID 2 (A): C 177.812 177.812 177.131 0.681 RESID 2 (A): CA 52.809 52.809 52.600 0.209 RESID 2 (A): CB 19.224 19.224 18.889 0.336 RESID 2 (A): H 8.337 8.337 7.758 0.579 RESID 3 (E): N 120.731 120.731 117.803 2.928 RESID 3 (E): HA 4.256 4.256 4.051 0.205 RESID 3 (E): C 176.186 176.186 175.303 0.883 RESID 3 (E): CA 56.377 56.377 56.242 0.135 RESID 3 (E): CB 30.549 30.549 27.796 2.753 RESID 3 (E): H 8.274 8.274 8.253 0.021 RESID 4 (A): N 125.716 125.716 121.898 3.818 RESID 4 (A): HA 4.345 4.345 4.098 0.247 RESID 4 (A): C 177.530 177.530 175.859 1.671 RESID 4 (A): CA 52.413 52.413 52.525 -0.112 RESID 4 (A): CB 19.466 19.466 18.875 0.591 RESID 4 (A): H 8.271 8.271 7.896 0.375 RESID 5 (S): N 117.161 117.161 115.363 1.798 RESID 5 (S): HA 4.724 4.724 4.690 0.034 RESID 5 (S): C 172.661 172.661 172.844 -0.183 RESID 5 (S): CA 56.354 56.354 57.172 -0.818 RESID 5 (S): CB 63.442 63.442 63.739 -0.297 RESID 5 (S): H 8.259 8.259 8.431 -0.172 RESID 6 (P): HA 4.414 4.414 4.585 -0.171 RESID 6 (P): C 176.523 176.523 175.326 1.197 RESID 6 (P): CA 63.385 63.385 63.568 -0.183 RESID 6 (P): CB 32.187 32.187 32.211 -0.024 RESID 7 (H): N 120.170 120.170 111.135 9.035 RESID 7 (H): HA 4.980 4.980 4.970 0.010 RESID 7 (H): C 172.577 172.577 173.199 -0.622 RESID 7 (H): CA 53.492 53.492 54.652 -1.160 RESID 7 (H): CB 29.133 29.133 29.853 -0.720 RESID 7 (H): H 8.489 8.489 7.132 1.357 RESID 8 (P): HA 4.546 4.546 4.624 -0.078 RESID 8 (P): C 177.382 177.382 177.089 0.293 RESID 8 (P): CA 63.443 63.443 63.401 0.042 RESID 8 (P): CB 32.377 32.377 33.212 -0.835 RESID 9 (G): N 110.263 110.263 105.599 4.664 RESID 9 (G): C 172.859 172.859 173.280 -0.421 RESID 9 (G): CA 45.211 45.211 45.036 0.175 RESID 9 (G): H 8.635 8.635 8.276 0.359 RESID 10 (R): N 121.025 121.025 123.191 -2.166 RESID 10 (R): HA 4.782 4.782 4.594 0.188 RESID 10 (R): C 175.125 175.125 174.895 0.230 RESID 10 (R): CA 55.356 55.356 56.522 -1.166 RESID 10 (R): CB 32.982 32.982 29.826 3.156 RESID 10 (R): H 8.229 8.229 8.029 0.200 RESID 11 (Y): N 121.353 121.353 123.496 -2.143 RESID 11 (Y): HA 5.328 5.328 5.714 -0.386 RESID 11 (Y): C 174.229 174.229 174.598 -0.369 RESID 11 (Y): CA 57.049 57.049 56.154 0.895 RESID 11 (Y): CB 43.051 43.051 43.809 -0.758 RESID 11 (Y): H 8.692 8.692 9.327 -0.635 RESID 12 (F): N 122.456 122.456 122.153 0.303 RESID 12 (F): HA 4.884 4.884 5.336 -0.452 RESID 12 (F): C 174.224 174.224 174.713 -0.489 RESID 12 (F): CA 57.019 57.019 56.420 0.599 RESID 12 (F): CB 44.078 44.078 42.047 2.031 RESID 12 (F): H 9.415 9.415 8.975 0.440 RESID 13 (C): N 128.438 128.438 128.340 0.098 RESID 13 (C): HA 4.653 4.653 5.070 -0.417 RESID 13 (C): C 176.686 176.686 175.166 1.520 RESID 13 (C): CA 58.328 58.328 57.512 0.816 RESID 13 (C): CB 31.220 31.220 28.557 2.663 RESID 13 (C): H 7.942 7.942 8.886 -0.944 RESID 14 (H): N 126.467 126.467 125.760 0.707 RESID 14 (H): HA 4.323 4.323 4.661 -0.338 RESID 14 (H): C 175.452 175.452 176.121 -0.669 RESID 14 (H): CA 58.736 58.736 58.192 0.544 RESID 14 (H): CB 29.191 29.191 30.831 -1.640 RESID 14 (H): H 8.971 8.971 9.513 -0.542 RESID 15 (C): N 123.882 123.882 118.323 5.559 RESID 15 (C): HA 4.442 4.442 4.339 0.103 RESID 15 (C): C 176.939 176.939 175.953 0.986 RESID 15 (C): CA 61.704 61.704 61.445 0.259 RESID 15 (C): CB 28.341 28.341 29.125 -0.784 RESID 15 (C): H 9.195 9.195 8.125 1.070 RESID 16 (C): N 124.898 124.898 121.026 3.872 RESID 16 (C): HA 3.998 3.998 4.569 -0.571 RESID 16 (C): C 175.557 175.557 174.528 1.029 RESID 16 (C): CB 30.961 30.961 27.359 3.602 RESID 16 (C): H 9.794 9.794 8.002 1.792 RESID 17 (S): N 114.055 114.055 113.895 0.160 RESID 17 (S): HA 3.755 3.755 4.006 -0.251 RESID 17 (S): C 173.790 173.790 173.221 0.569 RESID 17 (S): CA 58.868 58.868 59.511 -0.643 RESID 17 (S): CB 61.703 61.703 60.409 1.294 RESID 17 (S): H 7.950 7.950 8.107 -0.157 RESID 18 (V): N 111.916 111.916 111.918 -0.002 RESID 18 (V): HA 4.458 4.458 4.301 0.157 RESID 18 (V): C 173.765 173.765 173.628 0.137 RESID 18 (V): CA 59.032 59.032 59.060 -0.028 RESID 18 (V): CB 36.667 36.667 35.422 1.245 RESID 18 (V): H 6.438 6.438 6.948 -0.510 RESID 19 (E): N 123.431 123.431 121.991 1.440 RESID 19 (E): HA 5.023 5.023 5.048 -0.025 RESID 19 (E): C 176.506 176.506 176.228 0.278 RESID 19 (E): CA 56.818 56.818 56.349 0.469 RESID 19 (E): CB 30.165 30.165 30.483 -0.318 RESID 19 (E): H 8.346 8.346 8.449 -0.103 RESID 20 (I): N 117.751 117.751 121.193 -3.442 RESID 20 (I): HA 4.741 4.741 4.774 -0.033 RESID 20 (I): C 175.511 175.511 173.828 1.683 RESID 20 (I): CA 58.945 58.945 59.389 -0.444 RESID 20 (I): CB 44.667 44.667 41.738 2.929 RESID 20 (I): H 8.537 8.537 8.841 -0.304 RESID 21 (V): N 124.220 124.220 121.575 2.645 RESID 21 (V): HA 4.586 4.586 5.221 -0.635 RESID 21 (V): C 174.640 174.640 174.158 0.482 RESID 21 (V): CA 59.718 59.718 57.970 1.748 RESID 21 (V): CB 32.503 32.503 34.177 -1.674 RESID 21 (V): H 8.203 8.203 8.311 -0.108 RESID 22 (P): HA 4.059 4.059 4.606 -0.547 RESID 22 (P): C 175.352 175.352 176.130 -0.778 RESID 22 (P): CA 62.661 62.661 62.587 0.074 RESID 22 (P): CB 32.014 32.014 32.358 -0.344 RESID 23 (R): N 121.370 121.370 123.440 -2.070 RESID 23 (R): HA 4.255 4.255 4.122 0.133 RESID 23 (R): C 175.759 175.759 176.703 -0.944 RESID 23 (R): CA 56.052 56.052 56.271 -0.219 RESID 23 (R): CB 30.886 30.886 29.184 1.702 RESID 23 (R): H 8.635 8.635 8.095 0.540 RESID 24 (L): N 127.914 127.914 128.475 -0.561 RESID 24 (L): HA 4.173 4.173 3.741 0.432 RESID 24 (L): C 175.774 175.774 175.824 -0.050 RESID 24 (L): CA 52.938 52.938 58.233 -5.295 RESID 24 (L): CB 41.420 41.420 38.871 2.549 RESID 24 (L): H 8.521 8.521 8.668 -0.147 RESID 25 (P): HA 4.340 4.340 4.128 0.212 RESID 25 (P): C 176.386 176.386 176.763 -0.377 RESID 25 (P): CA 63.667 63.667 64.445 -0.778 RESID 25 (P): CB 34.676 34.676 31.775 2.901 RESID 26 (D): N 122.078 122.078 115.315 6.763 RESID 26 (D): HA 4.387 4.387 4.689 -0.302 RESID 26 (D): C 175.321 175.321 175.598 -0.277 RESID 26 (D): CA 56.355 56.355 54.184 2.171 RESID 26 (D): CB 41.066 41.066 42.610 -1.544 RESID 26 (D): H 8.752 8.752 7.562 1.190 RESID 27 (Y): N 117.607 117.607 116.859 0.748 RESID 27 (Y): HA 3.449 3.449 3.967 -0.518 RESID 27 (Y): C 173.074 173.074 174.335 -1.261 RESID 27 (Y): CA 60.437 60.437 59.273 1.164 RESID 27 (Y): CB 35.060 35.060 35.652 -0.592 RESID 27 (Y): H 8.666 8.666 7.965 0.701 RESID 28 (I): N 111.804 111.804 112.597 -0.793 RESID 28 (I): HA 4.775 4.775 4.475 0.300 RESID 28 (I): C 175.083 175.083 174.418 0.665 RESID 28 (I): CA 57.569 57.569 58.057 -0.488 RESID 28 (I): CB 42.107 42.107 41.357 0.750 RESID 28 (I): H 6.761 6.761 7.294 -0.533 RESID 29 (C): N 126.875 126.875 118.670 8.205 RESID 29 (C): HA 4.408 4.408 4.775 -0.367 RESID 29 (C): C 175.932 175.932 175.149 0.783 RESID 29 (C): CA 56.402 56.402 55.749 0.653 RESID 29 (C): CB 32.214 32.214 28.047 4.167 RESID 29 (C): H 8.783 8.783 8.685 0.098 RESID 30 (P): HA 4.382 4.382 4.422 -0.040 RESID 30 (P): C 176.824 176.824 177.514 -0.690 RESID 30 (P): CA 64.040 64.040 64.549 -0.509 RESID 30 (P): CB 32.344 32.344 31.941 0.403 RESID 31 (R): N 124.131 124.131 117.034 7.097 RESID 31 (R): HA 4.301 4.301 4.427 -0.126 RESID 31 (R): C 177.721 177.721 177.120 0.601 RESID 31 (R): CA 58.190 58.190 57.802 0.388 RESID 31 (R): CB 31.682 31.682 30.910 0.772 RESID 31 (R): H 9.604 9.604 7.700 1.904 RESID 32 (C): N 119.758 119.758 113.760 5.998 RESID 32 (C): HA 4.839 4.839 4.842 -0.003 RESID 32 (C): C 176.450 176.450 174.486 1.964 RESID 32 (C): CA 58.710 58.710 57.567 1.143 RESID 32 (C): CB 33.230 33.230 29.437 3.793 RESID 32 (C): H 8.549 8.549 7.740 0.809 RESID 33 (E): N 118.109 118.109 120.137 -2.028 RESID 33 (E): HA 4.078 4.078 4.026 0.052 RESID 33 (E): C 174.739 174.739 176.031 -1.292 RESID 33 (E): CA 58.518 58.518 57.529 0.989 RESID 33 (E): CB 26.692 26.692 27.269 -0.577 RESID 33 (E): H 7.868 7.868 8.237 -0.369 RESID 34 (S): N 117.224 117.224 114.968 2.256 RESID 34 (S): HA 4.437 4.437 4.490 -0.053 RESID 34 (S): C 175.392 175.392 175.631 -0.239 RESID 34 (S): CA 59.277 59.277 60.062 -0.785 RESID 34 (S): CB 65.429 65.429 64.372 1.057 RESID 34 (S): H 8.786 8.786 8.061 0.725 RESID 35 (G): N 111.095 111.095 107.861 3.234 RESID 35 (G): C 175.730 175.730 174.629 1.101 RESID 35 (G): CA 45.241 45.241 44.659 0.582 RESID 35 (G): H 8.511 8.511 8.421 0.090 RESID 36 (F): N 126.409 126.409 125.229 1.180 RESID 36 (F): HA 5.151 5.151 4.472 0.679 RESID 36 (F): C 174.098 174.098 174.706 -0.608 RESID 36 (F): CA 55.269 55.269 58.972 -3.704 RESID 36 (F): CB 36.027 36.027 37.486 -1.459 RESID 36 (F): H 8.850 8.850 7.774 1.076 RESID 37 (I): N 117.377 117.377 115.727 1.650 RESID 37 (I): HA 5.356 5.356 5.478 -0.122 RESID 37 (I): C 175.508 175.508 174.936 0.572 RESID 37 (I): CA 58.687 58.687 58.629 0.058 RESID 37 (I): CB 41.148 41.148 42.553 -1.405 RESID 37 (I): H 7.972 7.972 7.923 0.049 RESID 38 (E): N 124.869 124.869 123.051 1.818 RESID 38 (E): HA 4.885 4.885 4.601 0.284 RESID 38 (E): C 174.300 174.300 175.290 -0.990 RESID 38 (E): CA 54.656 54.656 54.930 -0.274 RESID 38 (E): CB 34.589 34.589 32.308 2.281 RESID 38 (E): H 9.131 9.131 8.855 0.276 RESID 39 (E): N 127.840 127.840 127.113 0.727 RESID 39 (E): HA 3.848 3.848 3.408 0.440 RESID 39 (E): C 175.507 175.507 175.684 -0.177 RESID 39 (E): CA 56.505 56.505 55.577 0.928 RESID 39 (E): CB 30.249 30.249 28.984 1.265 RESID 39 (E): H 8.844 8.844 8.614 0.230 N HA C CA CB H RESID 1 (M): 3.579 0.057 -0.393 -1.063 0.103 0.662 RESID 2 (A): 4.456 -0.049 0.681 0.209 0.336 0.579 RESID 3 (E): 2.928 0.205 0.883 0.135 2.753 0.021 RESID 4 (A): 3.818 0.247 1.671 -0.112 0.591 0.375 RESID 5 (S): 1.798 0.034 -0.183 -0.818 -0.297 -0.172 RESID 6 (P): ----- -0.171 1.197 -0.183 -0.024 ----- RESID 7 (H): 9.035 0.010 -0.622 -1.160 -0.720 1.357 RESID 8 (P): ----- -0.078 0.293 0.042 -0.835 ----- RESID 9 (G): 4.664 ----- -0.421 0.175 ----- 0.359 RESID 10 (R): -2.166 0.188 0.230 -1.166 3.156 0.200 RESID 11 (Y): -2.143 -0.386 -0.369 0.895 -0.758 -0.635 RESID 12 (F): 0.303 -0.452 -0.489 0.599 2.031 0.440 RESID 13 (C): 0.098 -0.417 1.520 0.816 2.663 -0.944 RESID 14 (H): 0.707 -0.338 -0.669 0.544 -1.640 -0.542 RESID 15 (C): 5.559 0.103 0.986 0.259 -0.784 1.070 RESID 16 (C): 3.872 -0.571 1.029 ----- 3.602 1.792 RESID 17 (S): 0.160 -0.251 0.569 -0.643 1.294 -0.157 RESID 18 (V): -0.002 0.157 0.137 -0.028 1.245 -0.510 RESID 19 (E): 1.440 -0.025 0.278 0.469 -0.318 -0.103 RESID 20 (I): -3.442 -0.033 1.683 -0.444 2.929 -0.304 RESID 21 (V): 2.645 -0.635 0.482 1.748 -1.674 -0.108 RESID 22 (P): ----- -0.547 -0.778 0.074 -0.344 ----- RESID 23 (R): -2.070 0.133 -0.944 -0.219 1.702 0.540 RESID 24 (L): -0.561 0.432 -0.050 -5.295 2.549 -0.147 RESID 25 (P): ----- 0.212 -0.377 -0.778 2.901 ----- RESID 26 (D): 6.763 -0.302 -0.277 2.171 -1.544 1.190 RESID 27 (Y): 0.748 -0.518 -1.261 1.164 -0.592 0.701 RESID 28 (I): -0.793 0.300 0.665 -0.488 0.750 -0.533 RESID 29 (C): 8.205 -0.367 0.783 0.653 4.167 0.098 RESID 30 (P): ----- -0.040 -0.690 -0.509 0.403 ----- RESID 31 (R): 7.097 -0.126 0.601 0.388 0.772 1.904 RESID 32 (C): 5.998 -0.003 1.964 1.143 3.793 0.809 RESID 33 (E): -2.028 0.052 -1.292 0.989 -0.577 -0.369 RESID 34 (S): 2.256 -0.053 -0.239 -0.785 1.057 0.725 RESID 35 (G): 3.234 ----- 1.101 0.582 ----- 0.090 RESID 36 (F): 1.180 0.679 -0.608 -3.704 -1.459 1.076 RESID 37 (I): 1.650 -0.122 0.572 0.058 -1.405 0.049 RESID 38 (E): 1.818 0.284 -0.990 -0.274 2.281 0.276 RESID 39 (E): 0.727 0.440 -0.177 0.928 1.265 0.230 DATA CS_STAT_INFO N RMS: 3.726 ppm Count: 34 Average Difference: -2.104 +/- 3.121 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 42 Average Difference: 0.014 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.852 ppm Count: 40 Average Difference: -0.148 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 39 Average Difference: 0.097 +/- 1.299 ppm DATA CS_STAT_INFO CB RMS: 1.843 ppm Count: 38 Average Difference: -0.798 +/- 1.684 ppm DATA CS_STAT_INFO HN RMS: 0.733 ppm Count: 34 Average Difference: -0.295 +/- 0.681 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.525 4.525 4.471 0.054 RESID 0 (S): C 174.776 174.776 174.664 0.112 RESID 0 (S): CA 58.364 58.364 58.417 -0.053 RESID 0 (S): CB 64.049 64.049 63.590 0.459 RESID 1 (M): N 123.174 123.174 123.390 -0.216 RESID 1 (M): HA 4.486 4.486 4.259 0.227 RESID 1 (M): C 176.177 176.177 175.045 1.132 RESID 1 (M): CA 55.804 55.804 55.411 0.393 RESID 1 (M): CB 32.941 32.941 32.197 0.744 RESID 1 (M): H 8.592 8.592 8.782 -0.190 RESID 2 (A): N 125.785 125.785 126.613 -0.828 RESID 2 (A): HA 4.293 4.293 4.449 -0.156 RESID 2 (A): C 177.812 177.812 176.435 1.377 RESID 2 (A): CA 52.809 52.809 51.749 1.060 RESID 2 (A): CB 19.224 19.224 19.192 0.032 RESID 2 (A): H 8.337 8.337 8.452 -0.115 RESID 3 (E): N 120.731 120.731 116.738 3.993 RESID 3 (E): HA 4.256 4.256 3.997 0.259 RESID 3 (E): C 176.186 176.186 176.137 0.049 RESID 3 (E): CA 56.377 56.377 56.981 -0.604 RESID 3 (E): CB 30.549 30.549 27.513 3.036 RESID 3 (E): H 8.274 8.274 8.367 -0.093 RESID 4 (A): N 125.716 125.716 119.445 6.271 RESID 4 (A): HA 4.345 4.345 4.160 0.185 RESID 4 (A): C 177.530 177.530 178.108 -0.578 RESID 4 (A): CA 52.413 52.413 53.460 -1.047 RESID 4 (A): CB 19.466 19.466 19.386 0.080 RESID 4 (A): H 8.271 8.271 8.523 -0.252 RESID 5 (S): N 117.161 117.161 113.597 3.564 RESID 5 (S): HA 4.724 4.724 4.786 -0.062 RESID 5 (S): C 172.661 172.661 172.765 -0.104 RESID 5 (S): CA 56.354 56.354 59.251 -2.897 RESID 5 (S): CB 63.442 63.442 62.160 1.282 RESID 5 (S): H 8.259 8.259 8.441 -0.182 RESID 6 (P): HA 4.414 4.414 4.547 -0.133 RESID 6 (P): C 176.523 176.523 175.598 0.925 RESID 6 (P): CA 63.385 63.385 63.452 -0.067 RESID 6 (P): CB 32.187 32.187 30.463 1.724 RESID 7 (H): N 120.170 120.170 120.679 -0.509 RESID 7 (H): HA 4.980 4.980 4.827 0.153 RESID 7 (H): C 172.577 172.577 172.367 0.210 RESID 7 (H): CA 53.492 53.492 53.985 -0.493 RESID 7 (H): CB 29.133 29.133 29.741 -0.608 RESID 7 (H): H 8.489 8.489 7.805 0.684 RESID 8 (P): HA 4.546 4.546 4.411 0.135 RESID 8 (P): C 177.382 177.382 176.441 0.941 RESID 8 (P): CA 63.443 63.443 63.183 0.260 RESID 8 (P): CB 32.377 32.377 32.268 0.109 RESID 9 (G): N 110.263 110.263 109.222 1.041 RESID 9 (G): C 172.859 172.859 173.139 -0.280 RESID 9 (G): CA 45.211 45.211 46.022 -0.811 RESID 9 (G): H 8.635 8.635 8.772 -0.137 RESID 10 (R): N 121.025 121.025 122.759 -1.734 RESID 10 (R): HA 4.782 4.782 5.043 -0.261 RESID 10 (R): C 175.125 175.125 174.846 0.279 RESID 10 (R): CA 55.356 55.356 55.459 -0.103 RESID 10 (R): CB 32.982 32.982 29.386 3.596 RESID 10 (R): H 8.229 8.229 7.985 0.244 RESID 11 (Y): N 121.353 121.353 123.646 -2.293 RESID 11 (Y): HA 5.328 5.328 5.633 -0.305 RESID 11 (Y): C 174.229 174.229 174.836 -0.607 RESID 11 (Y): CA 57.049 57.049 56.198 0.851 RESID 11 (Y): CB 43.051 43.051 43.268 -0.217 RESID 11 (Y): H 8.692 8.692 9.360 -0.668 RESID 12 (F): N 122.456 122.456 121.790 0.666 RESID 12 (F): HA 4.884 4.884 5.387 -0.503 RESID 12 (F): C 174.224 174.224 174.722 -0.498 RESID 12 (F): CA 57.019 57.019 56.373 0.645 RESID 12 (F): CB 44.078 44.078 42.155 1.923 RESID 12 (F): H 9.415 9.415 8.862 0.553 RESID 13 (C): N 128.438 128.438 128.457 -0.019 RESID 13 (C): HA 4.653 4.653 5.021 -0.368 RESID 13 (C): C 176.686 176.686 175.399 1.287 RESID 13 (C): CA 58.328 58.328 57.402 0.926 RESID 13 (C): CB 31.220 31.220 28.089 3.131 RESID 13 (C): H 7.942 7.942 8.831 -0.889 RESID 14 (H): N 126.467 126.467 126.283 0.184 RESID 14 (H): HA 4.323 4.323 4.505 -0.182 RESID 14 (H): C 175.452 175.452 176.544 -1.092 RESID 14 (H): CA 58.736 58.736 58.354 0.382 RESID 14 (H): CB 29.191 29.191 30.376 -1.185 RESID 14 (H): H 8.971 8.971 9.627 -0.656 RESID 15 (C): N 123.882 123.882 118.412 5.470 RESID 15 (C): HA 4.442 4.442 4.341 0.101 RESID 15 (C): C 176.939 176.939 176.036 0.903 RESID 15 (C): CA 61.704 61.704 61.252 0.452 RESID 15 (C): CB 28.341 28.341 28.874 -0.533 RESID 15 (C): H 9.195 9.195 8.135 1.060 RESID 16 (C): N 124.898 124.898 119.055 5.843 RESID 16 (C): HA 3.998 3.998 4.528 -0.530 RESID 16 (C): C 175.557 175.557 174.336 1.221 RESID 16 (C): CB 30.961 30.961 28.264 2.697 RESID 16 (C): H 9.794 9.794 7.803 1.991 RESID 17 (S): N 114.055 114.055 114.507 -0.452 RESID 17 (S): HA 3.755 3.755 4.122 -0.367 RESID 17 (S): C 173.790 173.790 173.087 0.703 RESID 17 (S): CA 58.868 58.868 59.271 -0.403 RESID 17 (S): CB 61.703 61.703 60.985 0.718 RESID 17 (S): H 7.950 7.950 8.196 -0.246 RESID 18 (V): N 111.916 111.916 113.026 -1.110 RESID 18 (V): HA 4.458 4.458 4.241 0.217 RESID 18 (V): C 173.765 173.765 173.668 0.097 RESID 18 (V): CA 59.032 59.032 59.325 -0.293 RESID 18 (V): CB 36.667 36.667 35.179 1.488 RESID 18 (V): H 6.438 6.438 6.661 -0.223 RESID 19 (E): N 123.431 123.431 121.853 1.578 RESID 19 (E): HA 5.023 5.023 5.113 -0.090 RESID 19 (E): C 176.506 176.506 176.385 0.121 RESID 19 (E): CA 56.818 56.818 56.007 0.811 RESID 19 (E): CB 30.165 30.165 30.317 -0.152 RESID 19 (E): H 8.346 8.346 8.398 -0.052 RESID 20 (I): N 117.751 117.751 120.655 -2.904 RESID 20 (I): HA 4.741 4.741 4.744 -0.003 RESID 20 (I): C 175.511 175.511 173.909 1.602 RESID 20 (I): CA 58.945 58.945 59.312 -0.367 RESID 20 (I): CB 44.667 44.667 42.013 2.654 RESID 20 (I): H 8.537 8.537 9.111 -0.574 RESID 21 (V): N 124.220 124.220 122.518 1.702 RESID 21 (V): HA 4.586 4.586 5.165 -0.579 RESID 21 (V): C 174.640 174.640 174.071 0.569 RESID 21 (V): CA 59.718 59.718 57.656 2.062 RESID 21 (V): CB 32.503 32.503 33.123 -0.621 RESID 21 (V): H 8.203 8.203 8.435 -0.232 RESID 22 (P): HA 4.059 4.059 4.706 -0.647 RESID 22 (P): C 175.352 175.352 176.138 -0.786 RESID 22 (P): CA 62.661 62.661 62.532 0.129 RESID 22 (P): CB 32.014 32.014 32.394 -0.380 RESID 23 (R): N 121.370 121.370 122.124 -0.754 RESID 23 (R): HA 4.255 4.255 4.243 0.012 RESID 23 (R): C 175.759 175.759 176.653 -0.894 RESID 23 (R): CA 56.052 56.052 56.003 0.049 RESID 23 (R): CB 30.886 30.886 29.125 1.761 RESID 23 (R): H 8.635 8.635 8.089 0.546 RESID 24 (L): N 127.914 127.914 126.928 0.986 RESID 24 (L): HA 4.173 4.173 3.718 0.455 RESID 24 (L): C 175.774 175.774 175.988 -0.214 RESID 24 (L): CA 52.938 52.938 58.636 -5.698 RESID 24 (L): CB 41.420 41.420 39.107 2.313 RESID 24 (L): H 8.521 8.521 8.711 -0.190 RESID 25 (P): HA 4.340 4.340 4.139 0.201 RESID 25 (P): C 176.386 176.386 177.195 -0.809 RESID 25 (P): CA 63.667 63.667 64.608 -0.941 RESID 25 (P): CB 34.676 34.676 31.718 2.958 RESID 26 (D): N 122.078 122.078 114.242 7.836 RESID 26 (D): HA 4.387 4.387 4.675 -0.288 RESID 26 (D): C 175.321 175.321 175.860 -0.539 RESID 26 (D): CA 56.355 56.355 54.328 2.026 RESID 26 (D): CB 41.066 41.066 42.700 -1.634 RESID 26 (D): H 8.752 8.752 7.651 1.101 RESID 27 (Y): N 117.607 117.607 117.953 -0.346 RESID 27 (Y): HA 3.449 3.449 3.979 -0.530 RESID 27 (Y): C 173.074 173.074 174.361 -1.287 RESID 27 (Y): CA 60.437 60.437 59.356 1.081 RESID 27 (Y): CB 35.060 35.060 35.517 -0.457 RESID 27 (Y): H 8.666 8.666 8.121 0.545 RESID 28 (I): N 111.804 111.804 112.593 -0.789 RESID 28 (I): HA 4.775 4.775 4.554 0.221 RESID 28 (I): C 175.083 175.083 174.753 0.330 RESID 28 (I): CA 57.569 57.569 58.545 -0.976 RESID 28 (I): CB 42.107 42.107 41.115 0.992 RESID 28 (I): H 6.761 6.761 7.277 -0.516 RESID 29 (C): N 126.875 126.875 119.006 7.869 RESID 29 (C): HA 4.408 4.408 4.762 -0.354 RESID 29 (C): C 175.932 175.932 175.094 0.838 RESID 29 (C): CA 56.402 56.402 55.854 0.548 RESID 29 (C): CB 32.214 32.214 27.964 4.250 RESID 29 (C): H 8.783 8.783 8.779 0.004 RESID 30 (P): HA 4.382 4.382 4.448 -0.066 RESID 30 (P): C 176.824 176.824 177.645 -0.821 RESID 30 (P): CA 64.040 64.040 64.493 -0.453 RESID 30 (P): CB 32.344 32.344 31.900 0.444 RESID 31 (R): N 124.131 124.131 117.783 6.348 RESID 31 (R): HA 4.301 4.301 4.430 -0.129 RESID 31 (R): C 177.721 177.721 177.110 0.611 RESID 31 (R): CA 58.190 58.190 57.892 0.298 RESID 31 (R): CB 31.682 31.682 30.957 0.725 RESID 31 (R): H 9.604 9.604 7.728 1.876 RESID 32 (C): N 119.758 119.758 113.838 5.920 RESID 32 (C): HA 4.839 4.839 4.838 0.001 RESID 32 (C): C 176.450 176.450 174.210 2.240 RESID 32 (C): CA 58.710 58.710 57.544 1.166 RESID 32 (C): CB 33.230 33.230 29.454 3.776 RESID 32 (C): H 8.549 8.549 7.738 0.811 RESID 33 (E): N 118.109 118.109 120.106 -1.997 RESID 33 (E): HA 4.078 4.078 4.092 -0.014 RESID 33 (E): C 174.739 174.739 176.010 -1.271 RESID 33 (E): CA 58.518 58.518 57.475 1.043 RESID 33 (E): CB 26.692 26.692 27.109 -0.417 RESID 33 (E): H 7.868 7.868 8.254 -0.386 RESID 34 (S): N 117.224 117.224 115.057 2.167 RESID 34 (S): HA 4.437 4.437 4.447 -0.010 RESID 34 (S): C 175.392 175.392 175.698 -0.306 RESID 34 (S): CA 59.277 59.277 60.001 -0.724 RESID 34 (S): CB 65.429 65.429 64.249 1.180 RESID 34 (S): H 8.786 8.786 8.117 0.669 RESID 35 (G): N 111.095 111.095 107.868 3.227 RESID 35 (G): C 175.730 175.730 174.852 0.878 RESID 35 (G): CA 45.241 45.241 44.774 0.467 RESID 35 (G): H 8.511 8.511 8.452 0.059 RESID 36 (F): N 126.409 126.409 125.154 1.255 RESID 36 (F): HA 5.151 5.151 4.441 0.710 RESID 36 (F): C 174.098 174.098 174.146 -0.048 RESID 36 (F): CA 55.269 55.269 58.679 -3.410 RESID 36 (F): CB 36.027 36.027 36.977 -0.950 RESID 36 (F): H 8.850 8.850 7.884 0.966 RESID 37 (I): N 117.377 117.377 115.143 2.234 RESID 37 (I): HA 5.356 5.356 5.402 -0.046 RESID 37 (I): C 175.508 175.508 174.973 0.535 RESID 37 (I): CA 58.687 58.687 58.333 0.354 RESID 37 (I): CB 41.148 41.148 42.636 -1.488 RESID 37 (I): H 7.972 7.972 7.864 0.108 RESID 38 (E): N 124.869 124.869 122.351 2.518 RESID 38 (E): HA 4.885 4.885 4.583 0.302 RESID 38 (E): C 174.300 174.300 175.371 -1.071 RESID 38 (E): CA 54.656 54.656 54.101 0.555 RESID 38 (E): CB 34.589 34.589 31.801 2.788 RESID 38 (E): H 9.131 9.131 8.793 0.338 RESID 39 (E): N 127.840 127.840 126.844 0.996 RESID 39 (E): HA 3.848 3.848 3.098 0.750 RESID 39 (E): C 175.507 175.507 175.612 -0.105 RESID 39 (E): CA 56.505 56.505 55.507 0.998 RESID 39 (E): CB 30.249 30.249 28.604 1.645 RESID 39 (E): H 8.844 8.844 8.673 0.171 N HA C CA CB H RESID 1 (M): -0.216 0.227 1.132 0.393 0.744 -0.190 RESID 2 (A): -0.828 -0.156 1.377 1.060 0.032 -0.115 RESID 3 (E): 3.993 0.259 0.049 -0.604 3.036 -0.093 RESID 4 (A): 6.271 0.185 -0.578 -1.047 0.080 -0.252 RESID 5 (S): 3.564 -0.062 -0.104 -2.897 1.282 -0.182 RESID 6 (P): ----- -0.133 0.925 -0.067 1.724 ----- RESID 7 (H): -0.509 0.153 0.210 -0.493 -0.608 0.684 RESID 8 (P): ----- 0.135 0.941 0.260 0.109 ----- RESID 9 (G): 1.041 ----- -0.280 -0.811 ----- -0.137 RESID 10 (R): -1.734 -0.261 0.279 -0.103 3.596 0.244 RESID 11 (Y): -2.293 -0.305 -0.607 0.851 -0.217 -0.668 RESID 12 (F): 0.666 -0.503 -0.498 0.645 1.923 0.553 RESID 13 (C): -0.019 -0.368 1.287 0.926 3.131 -0.889 RESID 14 (H): 0.184 -0.182 -1.092 0.382 -1.185 -0.656 RESID 15 (C): 5.470 0.101 0.903 0.452 -0.533 1.060 RESID 16 (C): 5.843 -0.530 1.221 ----- 2.697 1.991 RESID 17 (S): -0.452 -0.367 0.703 -0.403 0.718 -0.246 RESID 18 (V): -1.110 0.217 0.097 -0.293 1.488 -0.223 RESID 19 (E): 1.578 -0.090 0.121 0.811 -0.152 -0.052 RESID 20 (I): -2.904 -0.003 1.602 -0.367 2.654 -0.574 RESID 21 (V): 1.702 -0.579 0.569 2.062 -0.621 -0.232 RESID 22 (P): ----- -0.647 -0.786 0.129 -0.380 ----- RESID 23 (R): -0.754 0.012 -0.894 0.049 1.761 0.546 RESID 24 (L): 0.986 0.455 -0.214 -5.698 2.313 -0.190 RESID 25 (P): ----- 0.201 -0.809 -0.941 2.958 ----- RESID 26 (D): 7.836 -0.288 -0.539 2.026 -1.634 1.101 RESID 27 (Y): -0.346 -0.530 -1.287 1.081 -0.457 0.545 RESID 28 (I): -0.789 0.221 0.330 -0.976 0.992 -0.516 RESID 29 (C): 7.869 -0.354 0.838 0.548 4.250 0.004 RESID 30 (P): ----- -0.066 -0.821 -0.453 0.444 ----- RESID 31 (R): 6.348 -0.129 0.611 0.298 0.725 1.876 RESID 32 (C): 5.920 0.001 2.240 1.166 3.776 0.811 RESID 33 (E): -1.997 -0.014 -1.271 1.043 -0.417 -0.386 RESID 34 (S): 2.167 -0.010 -0.306 -0.724 1.180 0.669 RESID 35 (G): 3.227 ----- 0.878 0.467 ----- 0.059 RESID 36 (F): 1.255 0.710 -0.048 -3.410 -0.950 0.966 RESID 37 (I): 2.234 -0.046 0.535 0.354 -1.488 0.108 RESID 38 (E): 2.518 0.302 -1.071 0.555 2.788 0.338 RESID 39 (E): 0.996 0.750 -0.105 0.998 1.645 0.171 DATA CS_STAT_INFO N RMS: 3.396 ppm Count: 34 Average Difference: -1.698 +/- 2.985 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 42 Average Difference: 0.036 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 40 Average Difference: -0.141 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 1.398 ppm Count: 39 Average Difference: 0.071 +/- 1.414 ppm DATA CS_STAT_INFO CB RMS: 1.850 ppm Count: 38 Average Difference: -0.996 +/- 1.579 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 34 Average Difference: -0.180 +/- 0.677 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.525 4.525 4.341 0.184 RESID 0 (S): C 174.776 174.776 175.276 -0.500 RESID 0 (S): CA 58.364 58.364 60.747 -2.383 RESID 0 (S): CB 64.049 64.049 63.472 0.577 RESID 1 (M): N 123.174 123.174 120.482 2.692 RESID 1 (M): HA 4.486 4.486 4.587 -0.101 RESID 1 (M): C 176.177 176.177 175.356 0.821 RESID 1 (M): CA 55.804 55.804 54.615 1.189 RESID 1 (M): CB 32.941 32.941 32.113 0.828 RESID 1 (M): H 8.592 8.592 7.802 0.790 RESID 2 (A): N 125.785 125.785 125.864 -0.079 RESID 2 (A): HA 4.293 4.293 4.516 -0.223 RESID 2 (A): C 177.812 177.812 177.121 0.691 RESID 2 (A): CA 52.809 52.809 52.475 0.334 RESID 2 (A): CB 19.224 19.224 19.439 -0.215 RESID 2 (A): H 8.337 8.337 8.623 -0.286 RESID 3 (E): N 120.731 120.731 119.696 1.035 RESID 3 (E): HA 4.256 4.256 3.967 0.289 RESID 3 (E): C 176.186 176.186 175.755 0.431 RESID 3 (E): CA 56.377 56.377 57.953 -1.576 RESID 3 (E): CB 30.549 30.549 28.781 1.768 RESID 3 (E): H 8.274 8.274 8.979 -0.705 RESID 4 (A): N 125.716 125.716 121.809 3.907 RESID 4 (A): HA 4.345 4.345 4.503 -0.158 RESID 4 (A): C 177.530 177.530 176.123 1.407 RESID 4 (A): CA 52.413 52.413 52.060 0.353 RESID 4 (A): CB 19.466 19.466 19.767 -0.301 RESID 4 (A): H 8.271 8.271 7.932 0.339 RESID 5 (S): N 117.161 117.161 112.652 4.509 RESID 5 (S): HA 4.724 4.724 4.272 0.452 RESID 5 (S): C 172.661 172.661 172.321 0.340 RESID 5 (S): CA 56.354 56.354 57.818 -1.464 RESID 5 (S): CB 63.442 63.442 62.094 1.348 RESID 5 (S): H 8.259 8.259 8.517 -0.258 RESID 6 (P): HA 4.414 4.414 4.483 -0.069 RESID 6 (P): C 176.523 176.523 175.799 0.724 RESID 6 (P): CA 63.385 63.385 62.548 0.837 RESID 6 (P): CB 32.187 32.187 32.166 0.021 RESID 7 (H): N 120.170 120.170 116.838 3.332 RESID 7 (H): HA 4.980 4.980 4.521 0.459 RESID 7 (H): C 172.577 172.577 173.733 -1.156 RESID 7 (H): CA 53.492 53.492 54.486 -0.994 RESID 7 (H): CB 29.133 29.133 28.596 0.537 RESID 7 (H): H 8.489 8.489 8.371 0.118 RESID 8 (P): HA 4.546 4.546 4.563 -0.017 RESID 8 (P): C 177.382 177.382 176.633 0.749 RESID 8 (P): CA 63.443 63.443 63.381 0.062 RESID 8 (P): CB 32.377 32.377 32.566 -0.189 RESID 9 (G): N 110.263 110.263 110.592 -0.329 RESID 9 (G): C 172.859 172.859 173.345 -0.486 RESID 9 (G): CA 45.211 45.211 46.181 -0.971 RESID 9 (G): H 8.635 8.635 9.016 -0.381 RESID 10 (R): N 121.025 121.025 123.524 -2.499 RESID 10 (R): HA 4.782 4.782 4.650 0.132 RESID 10 (R): C 175.125 175.125 174.957 0.168 RESID 10 (R): CA 55.356 55.356 56.411 -1.055 RESID 10 (R): CB 32.982 32.982 29.034 3.948 RESID 10 (R): H 8.229 8.229 8.042 0.187 RESID 11 (Y): N 121.353 121.353 123.723 -2.370 RESID 11 (Y): HA 5.328 5.328 5.598 -0.270 RESID 11 (Y): C 174.229 174.229 174.736 -0.507 RESID 11 (Y): CA 57.049 57.049 56.225 0.824 RESID 11 (Y): CB 43.051 43.051 43.589 -0.538 RESID 11 (Y): H 8.692 8.692 9.405 -0.713 RESID 12 (F): N 122.456 122.456 121.850 0.606 RESID 12 (F): HA 4.884 4.884 5.285 -0.401 RESID 12 (F): C 174.224 174.224 174.674 -0.450 RESID 12 (F): CA 57.019 57.019 56.481 0.538 RESID 12 (F): CB 44.078 44.078 42.020 2.058 RESID 12 (F): H 9.415 9.415 9.077 0.338 RESID 13 (C): N 128.438 128.438 128.294 0.144 RESID 13 (C): HA 4.653 4.653 5.052 -0.399 RESID 13 (C): C 176.686 176.686 175.266 1.420 RESID 13 (C): CA 58.328 58.328 57.642 0.686 RESID 13 (C): CB 31.220 31.220 28.511 2.709 RESID 13 (C): H 7.942 7.942 8.949 -1.007 RESID 14 (H): N 126.467 126.467 125.759 0.708 RESID 14 (H): HA 4.323 4.323 4.621 -0.298 RESID 14 (H): C 175.452 175.452 176.345 -0.893 RESID 14 (H): CA 58.736 58.736 58.572 0.164 RESID 14 (H): CB 29.191 29.191 30.882 -1.691 RESID 14 (H): H 8.971 8.971 9.527 -0.556 RESID 15 (C): N 123.882 123.882 118.594 5.288 RESID 15 (C): HA 4.442 4.442 4.298 0.144 RESID 15 (C): C 176.939 176.939 176.052 0.887 RESID 15 (C): CA 61.704 61.704 61.248 0.456 RESID 15 (C): CB 28.341 28.341 28.578 -0.236 RESID 15 (C): H 9.195 9.195 8.297 0.898 RESID 16 (C): N 124.898 124.898 121.062 3.836 RESID 16 (C): HA 3.998 3.998 4.550 -0.552 RESID 16 (C): C 175.557 175.557 174.535 1.022 RESID 16 (C): CB 30.961 30.961 27.323 3.638 RESID 16 (C): H 9.794 9.794 7.923 1.871 RESID 17 (S): N 114.055 114.055 113.372 0.683 RESID 17 (S): HA 3.755 3.755 4.128 -0.373 RESID 17 (S): C 173.790 173.790 173.299 0.491 RESID 17 (S): CA 58.868 58.868 59.322 -0.454 RESID 17 (S): CB 61.703 61.703 60.608 1.095 RESID 17 (S): H 7.950 7.950 7.893 0.057 RESID 18 (V): N 111.916 111.916 112.652 -0.736 RESID 18 (V): HA 4.458 4.458 4.218 0.240 RESID 18 (V): C 173.765 173.765 173.472 0.293 RESID 18 (V): CA 59.032 59.032 59.305 -0.273 RESID 18 (V): CB 36.667 36.667 35.438 1.229 RESID 18 (V): H 6.438 6.438 7.068 -0.630 RESID 19 (E): N 123.431 123.431 121.579 1.852 RESID 19 (E): HA 5.023 5.023 5.064 -0.041 RESID 19 (E): C 176.506 176.506 176.186 0.320 RESID 19 (E): CA 56.818 56.818 56.217 0.601 RESID 19 (E): CB 30.165 30.165 30.546 -0.381 RESID 19 (E): H 8.346 8.346 8.347 -0.001 RESID 20 (I): N 117.751 117.751 121.131 -3.380 RESID 20 (I): HA 4.741 4.741 4.751 -0.010 RESID 20 (I): C 175.511 175.511 173.760 1.751 RESID 20 (I): CA 58.945 58.945 59.499 -0.554 RESID 20 (I): CB 44.667 44.667 41.656 3.011 RESID 20 (I): H 8.537 8.537 8.800 -0.263 RESID 21 (V): N 124.220 124.220 121.942 2.278 RESID 21 (V): HA 4.586 4.586 5.239 -0.653 RESID 21 (V): C 174.640 174.640 174.010 0.630 RESID 21 (V): CA 59.718 59.718 57.848 1.870 RESID 21 (V): CB 32.503 32.503 33.520 -1.017 RESID 21 (V): H 8.203 8.203 8.387 -0.184 RESID 22 (P): HA 4.059 4.059 4.744 -0.685 RESID 22 (P): C 175.352 175.352 176.130 -0.778 RESID 22 (P): CA 62.661 62.661 62.580 0.081 RESID 22 (P): CB 32.014 32.014 32.348 -0.334 RESID 23 (R): N 121.370 121.370 123.200 -1.830 RESID 23 (R): HA 4.255 4.255 4.255 -0.000 RESID 23 (R): C 175.759 175.759 176.663 -0.904 RESID 23 (R): CA 56.052 56.052 56.051 0.001 RESID 23 (R): CB 30.886 30.886 29.319 1.567 RESID 23 (R): H 8.635 8.635 8.178 0.457 RESID 24 (L): N 127.914 127.914 127.185 0.729 RESID 24 (L): HA 4.173 4.173 3.861 0.312 RESID 24 (L): C 175.774 175.774 176.167 -0.393 RESID 24 (L): CA 52.938 52.938 58.508 -5.569 RESID 24 (L): CB 41.420 41.420 39.129 2.291 RESID 24 (L): H 8.521 8.521 8.737 -0.216 RESID 25 (P): HA 4.340 4.340 4.197 0.143 RESID 25 (P): C 176.386 176.386 177.290 -0.904 RESID 25 (P): CA 63.667 63.667 64.647 -0.980 RESID 25 (P): CB 34.676 34.676 31.747 2.929 RESID 26 (D): N 122.078 122.078 115.299 6.779 RESID 26 (D): HA 4.387 4.387 4.659 -0.272 RESID 26 (D): C 175.321 175.321 176.031 -0.710 RESID 26 (D): CA 56.355 56.355 54.320 2.035 RESID 26 (D): CB 41.066 41.066 42.896 -1.830 RESID 26 (D): H 8.752 8.752 7.732 1.020 RESID 27 (Y): N 117.607 117.607 118.366 -0.759 RESID 27 (Y): HA 3.449 3.449 4.056 -0.607 RESID 27 (Y): C 173.074 173.074 174.106 -1.032 RESID 27 (Y): CA 60.437 60.437 58.934 1.503 RESID 27 (Y): CB 35.060 35.060 36.128 -1.068 RESID 27 (Y): H 8.666 8.666 8.059 0.607 RESID 28 (I): N 111.804 111.804 112.922 -1.118 RESID 28 (I): HA 4.775 4.775 4.479 0.296 RESID 28 (I): C 175.083 175.083 174.544 0.539 RESID 28 (I): CA 57.569 57.569 58.124 -0.555 RESID 28 (I): CB 42.107 42.107 41.197 0.910 RESID 28 (I): H 6.761 6.761 7.431 -0.670 RESID 29 (C): N 126.875 126.875 118.767 8.108 RESID 29 (C): HA 4.408 4.408 4.772 -0.364 RESID 29 (C): C 175.932 175.932 175.069 0.863 RESID 29 (C): CA 56.402 56.402 55.872 0.530 RESID 29 (C): CB 32.214 32.214 27.983 4.231 RESID 29 (C): H 8.783 8.783 8.701 0.082 RESID 30 (P): HA 4.382 4.382 4.509 -0.127 RESID 30 (P): C 176.824 176.824 176.761 0.063 RESID 30 (P): CA 64.040 64.040 64.214 -0.174 RESID 30 (P): CB 32.344 32.344 31.803 0.541 RESID 31 (R): N 124.131 124.131 116.371 7.760 RESID 31 (R): HA 4.301 4.301 4.467 -0.166 RESID 31 (R): C 177.721 177.721 177.141 0.580 RESID 31 (R): CA 58.190 58.190 57.517 0.673 RESID 31 (R): CB 31.682 31.682 31.213 0.469 RESID 31 (R): H 9.604 9.604 7.663 1.941 RESID 32 (C): N 119.758 119.758 114.051 5.707 RESID 32 (C): HA 4.839 4.839 4.856 -0.017 RESID 32 (C): C 176.450 176.450 174.463 1.987 RESID 32 (C): CA 58.710 58.710 57.585 1.125 RESID 32 (C): CB 33.230 33.230 29.447 3.783 RESID 32 (C): H 8.549 8.549 7.758 0.791 RESID 33 (E): N 118.109 118.109 120.068 -1.959 RESID 33 (E): HA 4.078 4.078 4.044 0.034 RESID 33 (E): C 174.739 174.739 176.063 -1.324 RESID 33 (E): CA 58.518 58.518 57.504 1.014 RESID 33 (E): CB 26.692 26.692 27.334 -0.642 RESID 33 (E): H 7.868 7.868 8.215 -0.347 RESID 34 (S): N 117.224 117.224 115.064 2.160 RESID 34 (S): HA 4.437 4.437 4.493 -0.056 RESID 34 (S): C 175.392 175.392 175.650 -0.258 RESID 34 (S): CA 59.277 59.277 60.115 -0.838 RESID 34 (S): CB 65.429 65.429 64.381 1.048 RESID 34 (S): H 8.786 8.786 7.987 0.799 RESID 35 (G): N 111.095 111.095 107.697 3.398 RESID 35 (G): C 175.730 175.730 174.559 1.171 RESID 35 (G): CA 45.241 45.241 44.607 0.634 RESID 35 (G): H 8.511 8.511 8.428 0.083 RESID 36 (F): N 126.409 126.409 125.112 1.297 RESID 36 (F): HA 5.151 5.151 4.454 0.697 RESID 36 (F): C 174.098 174.098 174.690 -0.592 RESID 36 (F): CA 55.269 55.269 58.892 -3.623 RESID 36 (F): CB 36.027 36.027 37.504 -1.477 RESID 36 (F): H 8.850 8.850 7.748 1.102 RESID 37 (I): N 117.377 117.377 115.750 1.627 RESID 37 (I): HA 5.356 5.356 5.444 -0.088 RESID 37 (I): C 175.508 175.508 174.894 0.614 RESID 37 (I): CA 58.687 58.687 58.639 0.048 RESID 37 (I): CB 41.148 41.148 42.531 -1.383 RESID 37 (I): H 7.972 7.972 7.855 0.117 RESID 38 (E): N 124.869 124.869 123.010 1.859 RESID 38 (E): HA 4.885 4.885 4.610 0.275 RESID 38 (E): C 174.300 174.300 175.328 -1.028 RESID 38 (E): CA 54.656 54.656 54.902 -0.246 RESID 38 (E): CB 34.589 34.589 32.319 2.271 RESID 38 (E): H 9.131 9.131 8.950 0.181 RESID 39 (E): N 127.840 127.840 126.738 1.102 RESID 39 (E): HA 3.848 3.848 3.182 0.666 RESID 39 (E): C 175.507 175.507 175.555 -0.048 RESID 39 (E): CA 56.505 56.505 55.728 0.777 RESID 39 (E): CB 30.249 30.249 29.109 1.140 RESID 39 (E): H 8.844 8.844 8.621 0.223 N HA C CA CB H RESID 1 (M): 2.692 -0.101 0.821 1.189 0.828 0.790 RESID 2 (A): -0.079 -0.223 0.691 0.334 -0.215 -0.286 RESID 3 (E): 1.035 0.289 0.431 -1.576 1.768 -0.705 RESID 4 (A): 3.907 -0.158 1.407 0.353 -0.301 0.339 RESID 5 (S): 4.509 0.452 0.340 -1.464 1.348 -0.258 RESID 6 (P): ----- -0.069 0.724 0.837 0.021 ----- RESID 7 (H): 3.332 0.459 -1.156 -0.994 0.537 0.118 RESID 8 (P): ----- -0.017 0.749 0.062 -0.189 ----- RESID 9 (G): -0.329 ----- -0.486 -0.971 ----- -0.381 RESID 10 (R): -2.499 0.132 0.168 -1.055 3.948 0.187 RESID 11 (Y): -2.370 -0.270 -0.507 0.824 -0.538 -0.713 RESID 12 (F): 0.606 -0.401 -0.450 0.538 2.058 0.338 RESID 13 (C): 0.144 -0.399 1.420 0.686 2.709 -1.007 RESID 14 (H): 0.708 -0.298 -0.893 0.164 -1.691 -0.556 RESID 15 (C): 5.288 0.144 0.887 0.456 -0.236 0.898 RESID 16 (C): 3.836 -0.552 1.022 ----- 3.638 1.871 RESID 17 (S): 0.683 -0.373 0.491 -0.454 1.095 0.057 RESID 18 (V): -0.736 0.240 0.293 -0.273 1.229 -0.630 RESID 19 (E): 1.852 -0.041 0.320 0.601 -0.381 -0.001 RESID 20 (I): -3.380 -0.010 1.751 -0.554 3.011 -0.263 RESID 21 (V): 2.278 -0.653 0.630 1.870 -1.017 -0.184 RESID 22 (P): ----- -0.685 -0.778 0.081 -0.334 ----- RESID 23 (R): -1.830 -0.000 -0.904 0.001 1.567 0.457 RESID 24 (L): 0.729 0.312 -0.393 -5.569 2.291 -0.216 RESID 25 (P): ----- 0.143 -0.904 -0.980 2.929 ----- RESID 26 (D): 6.779 -0.272 -0.710 2.035 -1.830 1.020 RESID 27 (Y): -0.759 -0.607 -1.032 1.503 -1.068 0.607 RESID 28 (I): -1.118 0.296 0.539 -0.555 0.910 -0.670 RESID 29 (C): 8.108 -0.364 0.863 0.530 4.231 0.082 RESID 30 (P): ----- -0.127 0.063 -0.174 0.541 ----- RESID 31 (R): 7.760 -0.166 0.580 0.673 0.469 1.941 RESID 32 (C): 5.707 -0.017 1.987 1.125 3.783 0.791 RESID 33 (E): -1.959 0.034 -1.324 1.014 -0.642 -0.347 RESID 34 (S): 2.160 -0.056 -0.258 -0.838 1.048 0.799 RESID 35 (G): 3.398 ----- 1.171 0.634 ----- 0.083 RESID 36 (F): 1.297 0.697 -0.592 -3.623 -1.477 1.102 RESID 37 (I): 1.627 -0.088 0.614 0.048 -1.383 0.117 RESID 38 (E): 1.859 0.275 -1.028 -0.246 2.271 0.181 RESID 39 (E): 1.102 0.666 -0.048 0.777 1.140 0.223 DATA CS_STAT_INFO N RMS: 3.303 ppm Count: 34 Average Difference: -1.657 +/- 2.900 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 42 Average Difference: 0.025 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 40 Average Difference: -0.150 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 1.418 ppm Count: 39 Average Difference: 0.138 +/- 1.430 ppm DATA CS_STAT_INFO CB RMS: 1.846 ppm Count: 38 Average Difference: -0.859 +/- 1.656 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 34 Average Difference: -0.170 +/- 0.695 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.525 4.525 4.696 -0.171 RESID 0 (S): C 174.776 174.776 173.727 1.049 RESID 0 (S): CA 58.364 58.364 58.546 -0.182 RESID 0 (S): CB 64.049 64.049 63.612 0.437 RESID 1 (M): N 123.174 123.174 123.098 0.076 RESID 1 (M): HA 4.486 4.486 4.717 -0.231 RESID 1 (M): C 176.177 176.177 175.369 0.808 RESID 1 (M): CA 55.804 55.804 55.461 0.343 RESID 1 (M): CB 32.941 32.941 34.715 -1.774 RESID 1 (M): H 8.592 8.592 8.479 0.113 RESID 2 (A): N 125.785 125.785 126.067 -0.282 RESID 2 (A): HA 4.293 4.293 4.553 -0.260 RESID 2 (A): C 177.812 177.812 177.523 0.289 RESID 2 (A): CA 52.809 52.809 52.173 0.636 RESID 2 (A): CB 19.224 19.224 19.002 0.222 RESID 2 (A): H 8.337 8.337 8.425 -0.088 RESID 3 (E): N 120.731 120.731 120.084 0.647 RESID 3 (E): HA 4.256 4.256 4.678 -0.422 RESID 3 (E): C 176.186 176.186 177.435 -1.249 RESID 3 (E): CA 56.377 56.377 58.841 -2.464 RESID 3 (E): CB 30.549 30.549 30.249 0.300 RESID 3 (E): H 8.274 8.274 8.502 -0.228 RESID 4 (A): N 125.716 125.716 120.048 5.668 RESID 4 (A): HA 4.345 4.345 4.640 -0.295 RESID 4 (A): C 177.530 177.530 176.738 0.792 RESID 4 (A): CA 52.413 52.413 52.629 -0.216 RESID 4 (A): CB 19.466 19.466 20.019 -0.553 RESID 4 (A): H 8.271 8.271 8.204 0.067 RESID 5 (S): N 117.161 117.161 115.416 1.745 RESID 5 (S): HA 4.724 4.724 4.820 -0.096 RESID 5 (S): C 172.661 172.661 171.640 1.021 RESID 5 (S): CA 56.354 56.354 57.535 -1.181 RESID 5 (S): CB 63.442 63.442 63.231 0.211 RESID 5 (S): H 8.259 8.259 8.139 0.120 RESID 6 (P): HA 4.414 4.414 4.680 -0.266 RESID 6 (P): C 176.523 176.523 175.367 1.156 RESID 6 (P): CA 63.385 63.385 63.573 -0.188 RESID 6 (P): CB 32.187 32.187 31.944 0.243 RESID 7 (H): N 120.170 120.170 119.759 0.411 RESID 7 (H): HA 4.980 4.980 4.917 0.063 RESID 7 (H): C 172.577 172.577 173.399 -0.822 RESID 7 (H): CA 53.492 53.492 53.111 0.381 RESID 7 (H): CB 29.133 29.133 30.723 -1.589 RESID 7 (H): H 8.489 8.489 7.916 0.573 RESID 8 (P): HA 4.546 4.546 4.577 -0.031 RESID 8 (P): C 177.382 177.382 176.738 0.644 RESID 8 (P): CA 63.443 63.443 62.921 0.522 RESID 8 (P): CB 32.377 32.377 32.504 -0.127 RESID 9 (G): N 110.263 110.263 109.209 1.054 RESID 9 (G): C 172.859 172.859 173.259 -0.400 RESID 9 (G): CA 45.211 45.211 45.847 -0.637 RESID 9 (G): H 8.635 8.635 8.911 -0.276 RESID 10 (R): N 121.025 121.025 122.791 -1.766 RESID 10 (R): HA 4.782 4.782 4.879 -0.097 RESID 10 (R): C 175.125 175.125 174.973 0.152 RESID 10 (R): CA 55.356 55.356 56.205 -0.849 RESID 10 (R): CB 32.982 32.982 29.441 3.541 RESID 10 (R): H 8.229 8.229 7.914 0.315 RESID 11 (Y): N 121.353 121.353 123.533 -2.180 RESID 11 (Y): HA 5.328 5.328 5.691 -0.363 RESID 11 (Y): C 174.229 174.229 174.691 -0.462 RESID 11 (Y): CA 57.049 57.049 56.065 0.984 RESID 11 (Y): CB 43.051 43.051 43.604 -0.553 RESID 11 (Y): H 8.692 8.692 9.383 -0.691 RESID 12 (F): N 122.456 122.456 122.001 0.455 RESID 12 (F): HA 4.884 4.884 5.327 -0.443 RESID 12 (F): C 174.224 174.224 174.869 -0.645 RESID 12 (F): CA 57.019 57.019 56.448 0.571 RESID 12 (F): CB 44.078 44.078 41.958 2.120 RESID 12 (F): H 9.415 9.415 9.099 0.316 RESID 13 (C): N 128.438 128.438 128.482 -0.044 RESID 13 (C): HA 4.653 4.653 4.921 -0.268 RESID 13 (C): C 176.686 176.686 175.285 1.401 RESID 13 (C): CA 58.328 58.328 57.777 0.551 RESID 13 (C): CB 31.220 31.220 28.009 3.211 RESID 13 (C): H 7.942 7.942 8.881 -0.939 RESID 14 (H): N 126.467 126.467 125.734 0.733 RESID 14 (H): HA 4.323 4.323 4.634 -0.311 RESID 14 (H): C 175.452 175.452 176.311 -0.859 RESID 14 (H): CA 58.736 58.736 57.779 0.957 RESID 14 (H): CB 29.191 29.191 30.566 -1.375 RESID 14 (H): H 8.971 8.971 9.455 -0.484 RESID 15 (C): N 123.882 123.882 117.629 6.253 RESID 15 (C): HA 4.442 4.442 4.359 0.083 RESID 15 (C): C 176.939 176.939 175.728 1.211 RESID 15 (C): CA 61.704 61.704 61.625 0.079 RESID 15 (C): CB 28.341 28.341 29.167 -0.826 RESID 15 (C): H 9.195 9.195 8.225 0.970 RESID 16 (C): N 124.898 124.898 119.415 5.483 RESID 16 (C): HA 3.998 3.998 4.583 -0.585 RESID 16 (C): C 175.557 175.557 174.695 0.862 RESID 16 (C): CB 30.961 30.961 27.788 3.173 RESID 16 (C): H 9.794 9.794 8.138 1.656 RESID 17 (S): N 114.055 114.055 114.102 -0.047 RESID 17 (S): HA 3.755 3.755 4.111 -0.356 RESID 17 (S): C 173.790 173.790 173.265 0.525 RESID 17 (S): CA 58.868 58.868 59.639 -0.771 RESID 17 (S): CB 61.703 61.703 60.374 1.329 RESID 17 (S): H 7.950 7.950 8.230 -0.280 RESID 18 (V): N 111.916 111.916 112.066 -0.150 RESID 18 (V): HA 4.458 4.458 4.299 0.159 RESID 18 (V): C 173.765 173.765 173.590 0.175 RESID 18 (V): CA 59.032 59.032 59.024 0.008 RESID 18 (V): CB 36.667 36.667 35.353 1.314 RESID 18 (V): H 6.438 6.438 6.959 -0.521 RESID 19 (E): N 123.431 123.431 122.181 1.250 RESID 19 (E): HA 5.023 5.023 4.977 0.046 RESID 19 (E): C 176.506 176.506 175.964 0.542 RESID 19 (E): CA 56.818 56.818 56.342 0.476 RESID 19 (E): CB 30.165 30.165 30.662 -0.497 RESID 19 (E): H 8.346 8.346 8.406 -0.060 RESID 20 (I): N 117.751 117.751 120.744 -2.993 RESID 20 (I): HA 4.741 4.741 4.647 0.094 RESID 20 (I): C 175.511 175.511 173.995 1.516 RESID 20 (I): CA 58.945 58.945 59.418 -0.473 RESID 20 (I): CB 44.667 44.667 42.006 2.661 RESID 20 (I): H 8.537 8.537 9.172 -0.635 RESID 21 (V): N 124.220 124.220 122.693 1.527 RESID 21 (V): HA 4.586 4.586 5.206 -0.620 RESID 21 (V): C 174.640 174.640 173.893 0.747 RESID 21 (V): CA 59.718 59.718 57.710 2.008 RESID 21 (V): CB 32.503 32.503 32.871 -0.368 RESID 21 (V): H 8.203 8.203 8.454 -0.251 RESID 22 (P): HA 4.059 4.059 4.648 -0.589 RESID 22 (P): C 175.352 175.352 176.101 -0.749 RESID 22 (P): CA 62.661 62.661 62.733 -0.072 RESID 22 (P): CB 32.014 32.014 32.298 -0.284 RESID 23 (R): N 121.370 121.370 122.707 -1.337 RESID 23 (R): HA 4.255 4.255 4.222 0.033 RESID 23 (R): C 175.759 175.759 176.650 -0.891 RESID 23 (R): CA 56.052 56.052 56.089 -0.037 RESID 23 (R): CB 30.886 30.886 29.313 1.573 RESID 23 (R): H 8.635 8.635 8.254 0.381 RESID 24 (L): N 127.914 127.914 127.238 0.676 RESID 24 (L): HA 4.173 4.173 3.840 0.333 RESID 24 (L): C 175.774 175.774 176.036 -0.262 RESID 24 (L): CA 52.938 52.938 58.482 -5.544 RESID 24 (L): CB 41.420 41.420 39.238 2.182 RESID 24 (L): H 8.521 8.521 8.712 -0.191 RESID 25 (P): HA 4.340 4.340 4.176 0.164 RESID 25 (P): C 176.386 176.386 177.019 -0.633 RESID 25 (P): CA 63.667 63.667 64.495 -0.828 RESID 25 (P): CB 34.676 34.676 31.749 2.927 RESID 26 (D): N 122.078 122.078 115.475 6.603 RESID 26 (D): HA 4.387 4.387 4.683 -0.296 RESID 26 (D): C 175.321 175.321 175.942 -0.621 RESID 26 (D): CA 56.355 56.355 54.307 2.048 RESID 26 (D): CB 41.066 41.066 43.307 -2.241 RESID 26 (D): H 8.752 8.752 7.722 1.030 RESID 27 (Y): N 117.607 117.607 117.516 0.091 RESID 27 (Y): HA 3.449 3.449 4.005 -0.556 RESID 27 (Y): C 173.074 173.074 174.354 -1.280 RESID 27 (Y): CA 60.437 60.437 59.282 1.155 RESID 27 (Y): CB 35.060 35.060 35.873 -0.813 RESID 27 (Y): H 8.666 8.666 8.081 0.586 RESID 28 (I): N 111.804 111.804 112.927 -1.123 RESID 28 (I): HA 4.775 4.775 4.494 0.281 RESID 28 (I): C 175.083 175.083 174.660 0.423 RESID 28 (I): CA 57.569 57.569 58.170 -0.601 RESID 28 (I): CB 42.107 42.107 41.281 0.826 RESID 28 (I): H 6.761 6.761 7.380 -0.619 RESID 29 (C): N 126.875 126.875 119.087 7.788 RESID 29 (C): HA 4.408 4.408 4.765 -0.357 RESID 29 (C): C 175.932 175.932 175.138 0.794 RESID 29 (C): CA 56.402 56.402 55.748 0.654 RESID 29 (C): CB 32.214 32.214 28.001 4.213 RESID 29 (C): H 8.783 8.783 8.749 0.034 RESID 30 (P): HA 4.382 4.382 4.427 -0.045 RESID 30 (P): C 176.824 176.824 177.242 -0.418 RESID 30 (P): CA 64.040 64.040 64.546 -0.506 RESID 30 (P): CB 32.344 32.344 31.888 0.456 RESID 31 (R): N 124.131 124.131 116.575 7.556 RESID 31 (R): HA 4.301 4.301 4.424 -0.123 RESID 31 (R): C 177.721 177.721 177.138 0.583 RESID 31 (R): CA 58.190 58.190 57.573 0.617 RESID 31 (R): CB 31.682 31.682 31.018 0.664 RESID 31 (R): H 9.604 9.604 7.703 1.901 RESID 32 (C): N 119.758 119.758 113.822 5.936 RESID 32 (C): HA 4.839 4.839 4.828 0.011 RESID 32 (C): C 176.450 176.450 174.416 2.034 RESID 32 (C): CA 58.710 58.710 57.685 1.025 RESID 32 (C): CB 33.230 33.230 29.534 3.696 RESID 32 (C): H 8.549 8.549 7.743 0.806 RESID 33 (E): N 118.109 118.109 119.761 -1.652 RESID 33 (E): HA 4.078 4.078 4.058 0.020 RESID 33 (E): C 174.739 174.739 176.097 -1.358 RESID 33 (E): CA 58.518 58.518 57.559 0.959 RESID 33 (E): CB 26.692 26.692 27.463 -0.771 RESID 33 (E): H 7.868 7.868 8.231 -0.363 RESID 34 (S): N 117.224 117.224 114.979 2.245 RESID 34 (S): HA 4.437 4.437 4.476 -0.039 RESID 34 (S): C 175.392 175.392 175.612 -0.220 RESID 34 (S): CA 59.277 59.277 59.604 -0.327 RESID 34 (S): CB 65.429 65.429 64.337 1.092 RESID 34 (S): H 8.786 8.786 7.864 0.922 RESID 35 (G): N 111.095 111.095 107.492 3.603 RESID 35 (G): C 175.730 175.730 174.277 1.453 RESID 35 (G): CA 45.241 45.241 44.765 0.476 RESID 35 (G): H 8.511 8.511 8.594 -0.083 RESID 36 (F): N 126.409 126.409 125.026 1.383 RESID 36 (F): HA 5.151 5.151 4.470 0.681 RESID 36 (F): C 174.098 174.098 174.674 -0.576 RESID 36 (F): CA 55.269 55.269 58.281 -3.012 RESID 36 (F): CB 36.027 36.027 37.457 -1.430 RESID 36 (F): H 8.850 8.850 7.778 1.072 RESID 37 (I): N 117.377 117.377 115.839 1.538 RESID 37 (I): HA 5.356 5.356 5.251 0.105 RESID 37 (I): C 175.508 175.508 174.734 0.774 RESID 37 (I): CA 58.687 58.687 58.645 0.042 RESID 37 (I): CB 41.148 41.148 42.628 -1.480 RESID 37 (I): H 7.972 7.972 7.803 0.169 RESID 38 (E): N 124.869 124.869 122.595 2.274 RESID 38 (E): HA 4.885 4.885 4.541 0.344 RESID 38 (E): C 174.300 174.300 175.353 -1.053 RESID 38 (E): CA 54.656 54.656 54.849 -0.193 RESID 38 (E): CB 34.589 34.589 32.226 2.363 RESID 38 (E): H 9.131 9.131 8.764 0.367 RESID 39 (E): N 127.840 127.840 127.239 0.601 RESID 39 (E): HA 3.848 3.848 3.059 0.789 RESID 39 (E): C 175.507 175.507 175.520 -0.013 RESID 39 (E): CA 56.505 56.505 55.950 0.555 RESID 39 (E): CB 30.249 30.249 28.879 1.370 RESID 39 (E): H 8.844 8.844 8.626 0.218 N HA C CA CB H RESID 1 (M): 0.076 -0.231 0.808 0.343 -1.774 0.113 RESID 2 (A): -0.282 -0.260 0.289 0.636 0.222 -0.088 RESID 3 (E): 0.647 -0.422 -1.249 -2.464 0.300 -0.228 RESID 4 (A): 5.668 -0.295 0.792 -0.216 -0.553 0.067 RESID 5 (S): 1.745 -0.096 1.021 -1.181 0.211 0.120 RESID 6 (P): ----- -0.266 1.156 -0.188 0.243 ----- RESID 7 (H): 0.411 0.063 -0.822 0.381 -1.589 0.573 RESID 8 (P): ----- -0.031 0.644 0.522 -0.127 ----- RESID 9 (G): 1.054 ----- -0.400 -0.637 ----- -0.276 RESID 10 (R): -1.766 -0.097 0.152 -0.849 3.541 0.315 RESID 11 (Y): -2.180 -0.363 -0.462 0.984 -0.553 -0.691 RESID 12 (F): 0.455 -0.443 -0.645 0.571 2.120 0.316 RESID 13 (C): -0.044 -0.268 1.401 0.551 3.211 -0.939 RESID 14 (H): 0.733 -0.311 -0.859 0.957 -1.375 -0.484 RESID 15 (C): 6.253 0.083 1.211 0.079 -0.826 0.970 RESID 16 (C): 5.483 -0.585 0.862 ----- 3.173 1.656 RESID 17 (S): -0.047 -0.356 0.525 -0.771 1.329 -0.280 RESID 18 (V): -0.150 0.159 0.175 0.008 1.314 -0.521 RESID 19 (E): 1.250 0.046 0.542 0.476 -0.497 -0.060 RESID 20 (I): -2.993 0.094 1.516 -0.473 2.661 -0.635 RESID 21 (V): 1.527 -0.620 0.747 2.008 -0.368 -0.251 RESID 22 (P): ----- -0.589 -0.749 -0.072 -0.284 ----- RESID 23 (R): -1.337 0.033 -0.891 -0.037 1.573 0.381 RESID 24 (L): 0.676 0.333 -0.262 -5.544 2.182 -0.191 RESID 25 (P): ----- 0.164 -0.633 -0.828 2.927 ----- RESID 26 (D): 6.603 -0.296 -0.621 2.048 -2.241 1.030 RESID 27 (Y): 0.091 -0.556 -1.280 1.155 -0.813 0.586 RESID 28 (I): -1.123 0.281 0.423 -0.601 0.826 -0.619 RESID 29 (C): 7.788 -0.357 0.794 0.654 4.213 0.034 RESID 30 (P): ----- -0.045 -0.418 -0.506 0.456 ----- RESID 31 (R): 7.556 -0.123 0.583 0.617 0.664 1.901 RESID 32 (C): 5.936 0.011 2.034 1.025 3.696 0.806 RESID 33 (E): -1.652 0.020 -1.358 0.959 -0.771 -0.363 RESID 34 (S): 2.245 -0.039 -0.220 -0.327 1.092 0.922 RESID 35 (G): 3.603 ----- 1.453 0.476 ----- -0.083 RESID 36 (F): 1.383 0.681 -0.576 -3.012 -1.430 1.072 RESID 37 (I): 1.538 0.105 0.774 0.042 -1.480 0.169 RESID 38 (E): 2.274 0.344 -1.053 -0.193 2.363 0.367 RESID 39 (E): 0.601 0.789 -0.013 0.555 1.370 0.218 DATA CS_STAT_INFO N RMS: 3.246 ppm Count: 34 Average Difference: -1.589 +/- 2.873 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 42 Average Difference: 0.077 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 40 Average Difference: -0.161 +/- 0.891 ppm DATA CS_STAT_INFO CA RMS: 1.314 ppm Count: 39 Average Difference: 0.078 +/- 1.329 ppm DATA CS_STAT_INFO CB RMS: 1.817 ppm Count: 38 Average Difference: -0.670 +/- 1.712 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 34 Average Difference: -0.174 +/- 0.659 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.525 4.525 4.798 -0.273 RESID 0 (S): C 174.776 174.776 175.048 -0.272 RESID 0 (S): CA 58.364 58.364 58.450 -0.086 RESID 0 (S): CB 64.049 64.049 63.138 0.911 RESID 1 (M): N 123.174 123.174 122.969 0.205 RESID 1 (M): HA 4.486 4.486 4.788 -0.302 RESID 1 (M): C 176.177 176.177 176.163 0.014 RESID 1 (M): CA 55.804 55.804 55.636 0.168 RESID 1 (M): CB 32.941 32.941 32.774 0.167 RESID 1 (M): H 8.592 8.592 8.968 -0.376 RESID 2 (A): N 125.785 125.785 121.627 4.158 RESID 2 (A): HA 4.293 4.293 4.348 -0.055 RESID 2 (A): C 177.812 177.812 176.826 0.986 RESID 2 (A): CA 52.809 52.809 52.356 0.453 RESID 2 (A): CB 19.224 19.224 20.320 -1.096 RESID 2 (A): H 8.337 8.337 7.891 0.446 RESID 3 (E): N 120.731 120.731 118.086 2.645 RESID 3 (E): HA 4.256 4.256 4.277 -0.021 RESID 3 (E): C 176.186 176.186 175.252 0.934 RESID 3 (E): CA 56.377 56.377 56.748 -0.372 RESID 3 (E): CB 30.549 30.549 30.073 0.476 RESID 3 (E): H 8.274 8.274 7.952 0.322 RESID 4 (A): N 125.716 125.716 123.386 2.330 RESID 4 (A): HA 4.345 4.345 4.082 0.263 RESID 4 (A): C 177.530 177.530 176.171 1.359 RESID 4 (A): CA 52.413 52.413 53.129 -0.716 RESID 4 (A): CB 19.466 19.466 17.361 2.105 RESID 4 (A): H 8.271 8.271 8.552 -0.281 RESID 5 (S): N 117.161 117.161 114.703 2.458 RESID 5 (S): HA 4.724 4.724 4.566 0.158 RESID 5 (S): C 172.661 172.661 173.601 -0.940 RESID 5 (S): CA 56.354 56.354 59.396 -3.042 RESID 5 (S): CB 63.442 63.442 63.045 0.397 RESID 5 (S): H 8.259 8.259 8.472 -0.213 RESID 6 (P): HA 4.414 4.414 4.436 -0.022 RESID 6 (P): C 176.523 176.523 176.237 0.286 RESID 6 (P): CA 63.385 63.385 64.233 -0.848 RESID 6 (P): CB 32.187 32.187 31.909 0.278 RESID 7 (H): N 120.170 120.170 113.869 6.301 RESID 7 (H): HA 4.980 4.980 4.772 0.208 RESID 7 (H): C 172.577 172.577 172.335 0.242 RESID 7 (H): CA 53.492 53.492 53.576 -0.084 RESID 7 (H): CB 29.133 29.133 29.607 -0.474 RESID 7 (H): H 8.489 8.489 7.467 1.022 RESID 8 (P): HA 4.546 4.546 4.704 -0.158 RESID 8 (P): C 177.382 177.382 176.247 1.135 RESID 8 (P): CA 63.443 63.443 63.267 0.176 RESID 8 (P): CB 32.377 32.377 32.728 -0.351 RESID 9 (G): N 110.263 110.263 110.838 -0.575 RESID 9 (G): C 172.859 172.859 173.417 -0.558 RESID 9 (G): CA 45.211 45.211 46.254 -1.043 RESID 9 (G): H 8.635 8.635 9.003 -0.368 RESID 10 (R): N 121.025 121.025 122.459 -1.434 RESID 10 (R): HA 4.782 4.782 4.881 -0.099 RESID 10 (R): C 175.125 175.125 174.708 0.417 RESID 10 (R): CA 55.356 55.356 55.840 -0.485 RESID 10 (R): CB 32.982 32.982 29.711 3.271 RESID 10 (R): H 8.229 8.229 8.030 0.199 RESID 11 (Y): N 121.353 121.353 123.390 -2.037 RESID 11 (Y): HA 5.328 5.328 5.742 -0.414 RESID 11 (Y): C 174.229 174.229 174.787 -0.558 RESID 11 (Y): CA 57.049 57.049 56.032 1.017 RESID 11 (Y): CB 43.051 43.051 43.571 -0.520 RESID 11 (Y): H 8.692 8.692 9.376 -0.684 RESID 12 (F): N 122.456 122.456 121.916 0.540 RESID 12 (F): HA 4.884 4.884 5.300 -0.416 RESID 12 (F): C 174.224 174.224 174.684 -0.460 RESID 12 (F): CA 57.019 57.019 56.512 0.507 RESID 12 (F): CB 44.078 44.078 42.077 2.001 RESID 12 (F): H 9.415 9.415 8.966 0.449 RESID 13 (C): N 128.438 128.438 128.392 0.046 RESID 13 (C): HA 4.653 4.653 5.059 -0.406 RESID 13 (C): C 176.686 176.686 175.327 1.359 RESID 13 (C): CA 58.328 58.328 57.532 0.796 RESID 13 (C): CB 31.220 31.220 28.258 2.962 RESID 13 (C): H 7.942 7.942 8.872 -0.930 RESID 14 (H): N 126.467 126.467 125.483 0.984 RESID 14 (H): HA 4.323 4.323 4.602 -0.279 RESID 14 (H): C 175.452 175.452 176.504 -1.052 RESID 14 (H): CA 58.736 58.736 58.209 0.527 RESID 14 (H): CB 29.191 29.191 30.651 -1.460 RESID 14 (H): H 8.971 8.971 9.633 -0.662 RESID 15 (C): N 123.882 123.882 117.165 6.717 RESID 15 (C): HA 4.442 4.442 4.344 0.098 RESID 15 (C): C 176.939 176.939 175.802 1.137 RESID 15 (C): CA 61.704 61.704 62.132 -0.428 RESID 15 (C): CB 28.341 28.341 28.413 -0.072 RESID 15 (C): H 9.195 9.195 8.120 1.075 RESID 16 (C): N 124.898 124.898 117.237 7.661 RESID 16 (C): HA 3.998 3.998 4.557 -0.559 RESID 16 (C): C 175.557 175.557 174.461 1.096 RESID 16 (C): CB 30.961 30.961 28.583 2.378 RESID 16 (C): H 9.794 9.794 7.857 1.937 RESID 17 (S): N 114.055 114.055 114.719 -0.664 RESID 17 (S): HA 3.755 3.755 4.132 -0.377 RESID 17 (S): C 173.790 173.790 173.198 0.592 RESID 17 (S): CA 58.868 58.868 59.451 -0.583 RESID 17 (S): CB 61.703 61.703 60.751 0.952 RESID 17 (S): H 7.950 7.950 8.017 -0.067 RESID 18 (V): N 111.916 111.916 112.971 -1.055 RESID 18 (V): HA 4.458 4.458 4.296 0.162 RESID 18 (V): C 173.765 173.765 173.428 0.337 RESID 18 (V): CA 59.032 59.032 59.448 -0.416 RESID 18 (V): CB 36.667 36.667 35.356 1.311 RESID 18 (V): H 6.438 6.438 7.083 -0.645 RESID 19 (E): N 123.431 123.431 121.795 1.636 RESID 19 (E): HA 5.023 5.023 4.916 0.107 RESID 19 (E): C 176.506 176.506 176.129 0.377 RESID 19 (E): CA 56.818 56.818 56.387 0.431 RESID 19 (E): CB 30.165 30.165 30.533 -0.368 RESID 19 (E): H 8.346 8.346 8.368 -0.022 RESID 20 (I): N 117.751 117.751 121.170 -3.419 RESID 20 (I): HA 4.741 4.741 4.665 0.076 RESID 20 (I): C 175.511 175.511 173.995 1.516 RESID 20 (I): CA 58.945 58.945 59.491 -0.546 RESID 20 (I): CB 44.667 44.667 41.855 2.812 RESID 20 (I): H 8.537 8.537 9.165 -0.628 RESID 21 (V): N 124.220 124.220 122.543 1.677 RESID 21 (V): HA 4.586 4.586 5.102 -0.516 RESID 21 (V): C 174.640 174.640 173.945 0.695 RESID 21 (V): CA 59.718 59.718 57.615 2.103 RESID 21 (V): CB 32.503 32.503 33.148 -0.645 RESID 21 (V): H 8.203 8.203 8.417 -0.214 RESID 22 (P): HA 4.059 4.059 4.674 -0.615 RESID 22 (P): C 175.352 175.352 176.155 -0.803 RESID 22 (P): CA 62.661 62.661 62.685 -0.024 RESID 22 (P): CB 32.014 32.014 32.188 -0.173 RESID 23 (R): N 121.370 121.370 123.312 -1.942 RESID 23 (R): HA 4.255 4.255 4.201 0.054 RESID 23 (R): C 175.759 175.759 177.002 -1.243 RESID 23 (R): CA 56.052 56.052 56.061 -0.009 RESID 23 (R): CB 30.886 30.886 29.205 1.681 RESID 23 (R): H 8.635 8.635 8.169 0.466 RESID 24 (L): N 127.914 127.914 127.165 0.749 RESID 24 (L): HA 4.173 4.173 3.650 0.523 RESID 24 (L): C 175.774 175.774 176.259 -0.485 RESID 24 (L): CA 52.938 52.938 58.588 -5.650 RESID 24 (L): CB 41.420 41.420 39.099 2.321 RESID 24 (L): H 8.521 8.521 8.589 -0.068 RESID 25 (P): HA 4.340 4.340 4.195 0.145 RESID 25 (P): C 176.386 176.386 176.926 -0.540 RESID 25 (P): CA 63.667 63.667 64.939 -1.272 RESID 25 (P): CB 34.676 34.676 31.637 3.038 RESID 26 (D): N 122.078 122.078 113.666 8.412 RESID 26 (D): HA 4.387 4.387 4.700 -0.313 RESID 26 (D): C 175.321 175.321 175.413 -0.092 RESID 26 (D): CA 56.355 56.355 54.099 2.256 RESID 26 (D): CB 41.066 41.066 43.832 -2.766 RESID 26 (D): H 8.752 8.752 7.777 0.975 RESID 27 (Y): N 117.607 117.607 118.365 -0.758 RESID 27 (Y): HA 3.449 3.449 3.959 -0.510 RESID 27 (Y): C 173.074 173.074 174.319 -1.245 RESID 27 (Y): CA 60.437 60.437 59.562 0.875 RESID 27 (Y): CB 35.060 35.060 35.733 -0.673 RESID 27 (Y): H 8.666 8.666 7.950 0.716 RESID 28 (I): N 111.804 111.804 112.484 -0.680 RESID 28 (I): HA 4.775 4.775 4.558 0.217 RESID 28 (I): C 175.083 175.083 174.763 0.320 RESID 28 (I): CA 57.569 57.569 58.521 -0.952 RESID 28 (I): CB 42.107 42.107 41.022 1.085 RESID 28 (I): H 6.761 6.761 7.335 -0.574 RESID 29 (C): N 126.875 126.875 118.837 8.038 RESID 29 (C): HA 4.408 4.408 4.755 -0.347 RESID 29 (C): C 175.932 175.932 175.164 0.768 RESID 29 (C): CA 56.402 56.402 55.885 0.517 RESID 29 (C): CB 32.214 32.214 27.906 4.308 RESID 29 (C): H 8.783 8.783 8.698 0.085 RESID 30 (P): HA 4.382 4.382 4.439 -0.057 RESID 30 (P): C 176.824 176.824 177.210 -0.386 RESID 30 (P): CA 64.040 64.040 64.452 -0.412 RESID 30 (P): CB 32.344 32.344 31.920 0.424 RESID 31 (R): N 124.131 124.131 117.077 7.054 RESID 31 (R): HA 4.301 4.301 4.437 -0.136 RESID 31 (R): C 177.721 177.721 177.165 0.556 RESID 31 (R): CA 58.190 58.190 57.825 0.365 RESID 31 (R): CB 31.682 31.682 30.885 0.797 RESID 31 (R): H 9.604 9.604 7.657 1.947 RESID 32 (C): N 119.758 119.758 114.151 5.607 RESID 32 (C): HA 4.839 4.839 4.842 -0.003 RESID 32 (C): C 176.450 176.450 174.611 1.839 RESID 32 (C): CA 58.710 58.710 57.534 1.176 RESID 32 (C): CB 33.230 33.230 29.019 4.211 RESID 32 (C): H 8.549 8.549 7.781 0.768 RESID 33 (E): N 118.109 118.109 119.866 -1.757 RESID 33 (E): HA 4.078 4.078 4.098 -0.020 RESID 33 (E): C 174.739 174.739 176.075 -1.336 RESID 33 (E): CA 58.518 58.518 57.546 0.972 RESID 33 (E): CB 26.692 26.692 27.186 -0.494 RESID 33 (E): H 7.868 7.868 8.201 -0.333 RESID 34 (S): N 117.224 117.224 114.997 2.227 RESID 34 (S): HA 4.437 4.437 4.471 -0.034 RESID 34 (S): C 175.392 175.392 175.630 -0.238 RESID 34 (S): CA 59.277 59.277 59.782 -0.505 RESID 34 (S): CB 65.429 65.429 64.362 1.067 RESID 34 (S): H 8.786 8.786 7.983 0.803 RESID 35 (G): N 111.095 111.095 108.188 2.907 RESID 35 (G): C 175.730 175.730 174.748 0.982 RESID 35 (G): CA 45.241 45.241 44.705 0.536 RESID 35 (G): H 8.511 8.511 8.464 0.047 RESID 36 (F): N 126.409 126.409 124.889 1.520 RESID 36 (F): HA 5.151 5.151 4.487 0.664 RESID 36 (F): C 174.098 174.098 174.652 -0.554 RESID 36 (F): CA 55.269 55.269 58.152 -2.883 RESID 36 (F): CB 36.027 36.027 37.072 -1.046 RESID 36 (F): H 8.850 8.850 7.909 0.941 RESID 37 (I): N 117.377 117.377 115.138 2.239 RESID 37 (I): HA 5.356 5.356 5.471 -0.115 RESID 37 (I): C 175.508 175.508 175.028 0.480 RESID 37 (I): CA 58.687 58.687 58.507 0.180 RESID 37 (I): CB 41.148 41.148 42.536 -1.388 RESID 37 (I): H 7.972 7.972 7.968 0.004 RESID 38 (E): N 124.869 124.869 122.999 1.870 RESID 38 (E): HA 4.885 4.885 4.580 0.305 RESID 38 (E): C 174.300 174.300 175.340 -1.040 RESID 38 (E): CA 54.656 54.656 54.919 -0.263 RESID 38 (E): CB 34.589 34.589 32.195 2.394 RESID 38 (E): H 9.131 9.131 8.818 0.313 RESID 39 (E): N 127.840 127.840 127.214 0.626 RESID 39 (E): HA 3.848 3.848 3.182 0.666 RESID 39 (E): C 175.507 175.507 175.619 -0.112 RESID 39 (E): CA 56.505 56.505 55.744 0.761 RESID 39 (E): CB 30.249 30.249 28.832 1.417 RESID 39 (E): H 8.844 8.844 8.658 0.186 N HA C CA CB H RESID 1 (M): 0.205 -0.302 0.014 0.168 0.167 -0.376 RESID 2 (A): 4.158 -0.055 0.986 0.453 -1.096 0.446 RESID 3 (E): 2.645 -0.021 0.934 -0.372 0.476 0.322 RESID 4 (A): 2.330 0.263 1.359 -0.716 2.105 -0.281 RESID 5 (S): 2.458 0.158 -0.940 -3.042 0.397 -0.213 RESID 6 (P): ----- -0.022 0.286 -0.848 0.278 ----- RESID 7 (H): 6.301 0.208 0.242 -0.084 -0.474 1.022 RESID 8 (P): ----- -0.158 1.135 0.176 -0.351 ----- RESID 9 (G): -0.575 ----- -0.558 -1.043 ----- -0.368 RESID 10 (R): -1.434 -0.099 0.417 -0.485 3.271 0.199 RESID 11 (Y): -2.037 -0.414 -0.558 1.017 -0.520 -0.684 RESID 12 (F): 0.540 -0.416 -0.460 0.507 2.001 0.449 RESID 13 (C): 0.046 -0.406 1.359 0.796 2.962 -0.930 RESID 14 (H): 0.984 -0.279 -1.052 0.527 -1.460 -0.662 RESID 15 (C): 6.717 0.098 1.137 -0.428 -0.072 1.075 RESID 16 (C): 7.661 -0.559 1.096 ----- 2.378 1.937 RESID 17 (S): -0.664 -0.377 0.592 -0.583 0.952 -0.067 RESID 18 (V): -1.055 0.162 0.337 -0.416 1.311 -0.645 RESID 19 (E): 1.636 0.107 0.377 0.431 -0.368 -0.022 RESID 20 (I): -3.419 0.076 1.516 -0.546 2.812 -0.628 RESID 21 (V): 1.677 -0.516 0.695 2.103 -0.645 -0.214 RESID 22 (P): ----- -0.615 -0.803 -0.024 -0.173 ----- RESID 23 (R): -1.942 0.054 -1.243 -0.009 1.681 0.466 RESID 24 (L): 0.749 0.523 -0.485 -5.650 2.321 -0.068 RESID 25 (P): ----- 0.145 -0.540 -1.272 3.038 ----- RESID 26 (D): 8.412 -0.313 -0.092 2.256 -2.766 0.975 RESID 27 (Y): -0.758 -0.510 -1.245 0.875 -0.673 0.716 RESID 28 (I): -0.680 0.217 0.320 -0.952 1.085 -0.574 RESID 29 (C): 8.038 -0.347 0.768 0.517 4.308 0.085 RESID 30 (P): ----- -0.057 -0.386 -0.412 0.424 ----- RESID 31 (R): 7.054 -0.136 0.556 0.365 0.797 1.947 RESID 32 (C): 5.607 -0.003 1.839 1.176 4.211 0.768 RESID 33 (E): -1.757 -0.020 -1.336 0.972 -0.494 -0.333 RESID 34 (S): 2.227 -0.034 -0.238 -0.505 1.067 0.803 RESID 35 (G): 2.907 ----- 0.982 0.536 ----- 0.047 RESID 36 (F): 1.520 0.664 -0.554 -2.883 -1.046 0.941 RESID 37 (I): 2.239 -0.115 0.480 0.180 -1.388 0.004 RESID 38 (E): 1.870 0.305 -1.040 -0.263 2.394 0.313 RESID 39 (E): 0.626 0.666 -0.112 0.761 1.417 0.186 DATA CS_STAT_INFO N RMS: 3.660 ppm Count: 34 Average Difference: -1.891 +/- 3.181 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 42 Average Difference: 0.047 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.854 ppm Count: 40 Average Difference: -0.138 +/- 0.853 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 39 Average Difference: 0.174 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 1.820 ppm Count: 38 Average Difference: -0.822 +/- 1.646 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 34 Average Difference: -0.195 +/- 0.705 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.525 4.525 4.490 0.035 RESID 0 (S): C 174.776 174.776 174.436 0.340 RESID 0 (S): CA 58.364 58.364 58.556 -0.192 RESID 0 (S): CB 64.049 64.049 64.166 -0.117 RESID 1 (M): N 123.174 123.174 118.090 5.084 RESID 1 (M): HA 4.486 4.486 4.887 -0.401 RESID 1 (M): C 176.177 176.177 174.328 1.849 RESID 1 (M): CA 55.804 55.804 54.443 1.361 RESID 1 (M): CB 32.941 32.941 35.938 -2.997 RESID 1 (M): H 8.592 8.592 7.417 1.175 RESID 2 (A): N 125.785 125.785 121.200 4.585 RESID 2 (A): HA 4.293 4.293 5.059 -0.766 RESID 2 (A): C 177.812 177.812 176.678 1.134 RESID 2 (A): CA 52.809 52.809 51.509 1.300 RESID 2 (A): CB 19.224 19.224 19.856 -0.632 RESID 2 (A): H 8.337 8.337 8.411 -0.074 RESID 3 (E): N 120.731 120.731 118.981 1.750 RESID 3 (E): HA 4.256 4.256 4.483 -0.227 RESID 3 (E): C 176.186 176.186 176.263 -0.077 RESID 3 (E): CA 56.377 56.377 55.344 1.033 RESID 3 (E): CB 30.549 30.549 30.911 -0.362 RESID 3 (E): H 8.274 8.274 7.699 0.575 RESID 4 (A): N 125.716 125.716 125.653 0.063 RESID 4 (A): HA 4.345 4.345 3.996 0.349 RESID 4 (A): C 177.530 177.530 177.282 0.248 RESID 4 (A): CA 52.413 52.413 54.597 -2.184 RESID 4 (A): CB 19.466 19.466 17.835 1.631 RESID 4 (A): H 8.271 8.271 8.711 -0.441 RESID 5 (S): N 117.161 117.161 114.949 2.212 RESID 5 (S): HA 4.724 4.724 4.678 0.046 RESID 5 (S): C 172.661 172.661 172.842 -0.181 RESID 5 (S): CA 56.354 56.354 58.184 -1.830 RESID 5 (S): CB 63.442 63.442 64.039 -0.597 RESID 5 (S): H 8.259 8.259 8.191 0.068 RESID 6 (P): HA 4.414 4.414 4.480 -0.066 RESID 6 (P): C 176.523 176.523 175.447 1.076 RESID 6 (P): CA 63.385 63.385 64.030 -0.645 RESID 6 (P): CB 32.187 32.187 32.009 0.178 RESID 7 (H): N 120.170 120.170 119.446 0.724 RESID 7 (H): HA 4.980 4.980 4.899 0.081 RESID 7 (H): C 172.577 172.577 173.489 -0.912 RESID 7 (H): CA 53.492 53.492 53.159 0.333 RESID 7 (H): CB 29.133 29.133 30.843 -1.710 RESID 7 (H): H 8.489 8.489 8.092 0.397 RESID 8 (P): HA 4.546 4.546 4.668 -0.122 RESID 8 (P): C 177.382 177.382 176.180 1.202 RESID 8 (P): CA 63.443 63.443 62.387 1.056 RESID 8 (P): CB 32.377 32.377 33.113 -0.736 RESID 9 (G): N 110.263 110.263 107.064 3.199 RESID 9 (G): C 172.859 172.859 173.496 -0.637 RESID 9 (G): CA 45.211 45.211 45.895 -0.684 RESID 9 (G): H 8.635 8.635 8.873 -0.238 RESID 10 (R): N 121.025 121.025 123.255 -2.230 RESID 10 (R): HA 4.782 4.782 4.643 0.139 RESID 10 (R): C 175.125 175.125 174.826 0.299 RESID 10 (R): CA 55.356 55.356 56.226 -0.870 RESID 10 (R): CB 32.982 32.982 28.969 4.013 RESID 10 (R): H 8.229 8.229 7.924 0.305 RESID 11 (Y): N 121.353 121.353 123.878 -2.525 RESID 11 (Y): HA 5.328 5.328 5.639 -0.311 RESID 11 (Y): C 174.229 174.229 174.693 -0.464 RESID 11 (Y): CA 57.049 57.049 56.184 0.866 RESID 11 (Y): CB 43.051 43.051 43.459 -0.408 RESID 11 (Y): H 8.692 8.692 9.362 -0.670 RESID 12 (F): N 122.456 122.456 122.347 0.109 RESID 12 (F): HA 4.884 4.884 5.312 -0.428 RESID 12 (F): C 174.224 174.224 174.790 -0.566 RESID 12 (F): CA 57.019 57.019 56.416 0.603 RESID 12 (F): CB 44.078 44.078 41.925 2.153 RESID 12 (F): H 9.415 9.415 9.141 0.274 RESID 13 (C): N 128.438 128.438 128.521 -0.083 RESID 13 (C): HA 4.653 4.653 5.017 -0.364 RESID 13 (C): C 176.686 176.686 175.323 1.363 RESID 13 (C): CA 58.328 58.328 57.669 0.659 RESID 13 (C): CB 31.220 31.220 28.072 3.148 RESID 13 (C): H 7.942 7.942 8.963 -1.020 RESID 14 (H): N 126.467 126.467 125.770 0.697 RESID 14 (H): HA 4.323 4.323 4.589 -0.266 RESID 14 (H): C 175.452 175.452 176.246 -0.794 RESID 14 (H): CA 58.736 58.736 57.942 0.794 RESID 14 (H): CB 29.191 29.191 30.601 -1.410 RESID 14 (H): H 8.971 8.971 9.460 -0.489 RESID 15 (C): N 123.882 123.882 117.581 6.301 RESID 15 (C): HA 4.442 4.442 4.343 0.099 RESID 15 (C): C 176.939 176.939 175.751 1.188 RESID 15 (C): CA 61.704 61.704 62.002 -0.298 RESID 15 (C): CB 28.341 28.341 28.704 -0.363 RESID 15 (C): H 9.195 9.195 8.291 0.904 RESID 16 (C): N 124.898 124.898 118.969 5.929 RESID 16 (C): HA 3.998 3.998 4.569 -0.571 RESID 16 (C): C 175.557 175.557 174.628 0.929 RESID 16 (C): CB 30.961 30.961 27.932 3.029 RESID 16 (C): H 9.794 9.794 8.002 1.792 RESID 17 (S): N 114.055 114.055 114.771 -0.716 RESID 17 (S): HA 3.755 3.755 4.095 -0.340 RESID 17 (S): C 173.790 173.790 173.262 0.528 RESID 17 (S): CA 58.868 58.868 59.520 -0.652 RESID 17 (S): CB 61.703 61.703 60.632 1.071 RESID 17 (S): H 7.950 7.950 8.078 -0.128 RESID 18 (V): N 111.916 111.916 112.812 -0.896 RESID 18 (V): HA 4.458 4.458 4.269 0.189 RESID 18 (V): C 173.765 173.765 173.583 0.182 RESID 18 (V): CA 59.032 59.032 59.648 -0.616 RESID 18 (V): CB 36.667 36.667 34.851 1.816 RESID 18 (V): H 6.438 6.438 7.038 -0.600 RESID 19 (E): N 123.431 123.431 121.611 1.820 RESID 19 (E): HA 5.023 5.023 5.162 -0.139 RESID 19 (E): C 176.506 176.506 176.248 0.258 RESID 19 (E): CA 56.818 56.818 56.118 0.700 RESID 19 (E): CB 30.165 30.165 30.587 -0.422 RESID 19 (E): H 8.346 8.346 8.417 -0.071 RESID 20 (I): N 117.751 117.751 121.309 -3.558 RESID 20 (I): HA 4.741 4.741 4.748 -0.007 RESID 20 (I): C 175.511 175.511 173.760 1.751 RESID 20 (I): CA 58.945 58.945 59.481 -0.536 RESID 20 (I): CB 44.667 44.667 41.583 3.084 RESID 20 (I): H 8.537 8.537 8.899 -0.362 RESID 21 (V): N 124.220 124.220 121.978 2.242 RESID 21 (V): HA 4.586 4.586 5.201 -0.615 RESID 21 (V): C 174.640 174.640 174.125 0.515 RESID 21 (V): CA 59.718 59.718 57.907 1.811 RESID 21 (V): CB 32.503 32.503 33.452 -0.949 RESID 21 (V): H 8.203 8.203 8.382 -0.179 RESID 22 (P): HA 4.059 4.059 4.732 -0.673 RESID 22 (P): C 175.352 175.352 176.131 -0.779 RESID 22 (P): CA 62.661 62.661 62.541 0.120 RESID 22 (P): CB 32.014 32.014 32.440 -0.426 RESID 23 (R): N 121.370 121.370 122.482 -1.112 RESID 23 (R): HA 4.255 4.255 4.293 -0.038 RESID 23 (R): C 175.759 175.759 176.604 -0.845 RESID 23 (R): CA 56.052 56.052 55.891 0.161 RESID 23 (R): CB 30.886 30.886 29.220 1.666 RESID 23 (R): H 8.635 8.635 8.242 0.393 RESID 24 (L): N 127.914 127.914 127.050 0.864 RESID 24 (L): HA 4.173 4.173 3.725 0.448 RESID 24 (L): C 175.774 175.774 176.175 -0.401 RESID 24 (L): CA 52.938 52.938 58.473 -5.535 RESID 24 (L): CB 41.420 41.420 39.035 2.385 RESID 24 (L): H 8.521 8.521 8.707 -0.186 RESID 25 (P): HA 4.340 4.340 4.157 0.183 RESID 25 (P): C 176.386 176.386 177.252 -0.866 RESID 25 (P): CA 63.667 63.667 64.845 -1.178 RESID 25 (P): CB 34.676 34.676 31.781 2.895 RESID 26 (D): N 122.078 122.078 113.529 8.549 RESID 26 (D): HA 4.387 4.387 4.693 -0.306 RESID 26 (D): C 175.321 175.321 175.673 -0.352 RESID 26 (D): CA 56.355 56.355 54.390 1.965 RESID 26 (D): CB 41.066 41.066 42.109 -1.043 RESID 26 (D): H 8.752 8.752 7.774 0.978 RESID 27 (Y): N 117.607 117.607 118.200 -0.593 RESID 27 (Y): HA 3.449 3.449 4.029 -0.580 RESID 27 (Y): C 173.074 173.074 174.240 -1.166 RESID 27 (Y): CA 60.437 60.437 59.026 1.411 RESID 27 (Y): CB 35.060 35.060 35.855 -0.795 RESID 27 (Y): H 8.666 8.666 8.065 0.601 RESID 28 (I): N 111.804 111.804 112.361 -0.557 RESID 28 (I): HA 4.775 4.775 4.532 0.243 RESID 28 (I): C 175.083 175.083 174.668 0.415 RESID 28 (I): CA 57.569 57.569 58.759 -1.190 RESID 28 (I): CB 42.107 42.107 40.878 1.229 RESID 28 (I): H 6.761 6.761 7.372 -0.611 RESID 29 (C): N 126.875 126.875 118.902 7.973 RESID 29 (C): HA 4.408 4.408 4.769 -0.361 RESID 29 (C): C 175.932 175.932 175.051 0.881 RESID 29 (C): CA 56.402 56.402 55.908 0.494 RESID 29 (C): CB 32.214 32.214 28.034 4.180 RESID 29 (C): H 8.783 8.783 8.751 0.032 RESID 30 (P): HA 4.382 4.382 4.477 -0.095 RESID 30 (P): C 176.824 176.824 177.337 -0.513 RESID 30 (P): CA 64.040 64.040 64.409 -0.369 RESID 30 (P): CB 32.344 32.344 31.838 0.506 RESID 31 (R): N 124.131 124.131 117.830 6.301 RESID 31 (R): HA 4.301 4.301 4.456 -0.155 RESID 31 (R): C 177.721 177.721 177.212 0.509 RESID 31 (R): CA 58.190 58.190 57.913 0.277 RESID 31 (R): CB 31.682 31.682 30.904 0.778 RESID 31 (R): H 9.604 9.604 7.684 1.920 RESID 32 (C): N 119.758 119.758 114.144 5.614 RESID 32 (C): HA 4.839 4.839 4.838 0.001 RESID 32 (C): C 176.450 176.450 174.507 1.943 RESID 32 (C): CA 58.710 58.710 57.558 1.152 RESID 32 (C): CB 33.230 33.230 29.062 4.168 RESID 32 (C): H 8.549 8.549 7.791 0.758 RESID 33 (E): N 118.109 118.109 119.636 -1.527 RESID 33 (E): HA 4.078 4.078 4.078 -0.000 RESID 33 (E): C 174.739 174.739 176.027 -1.288 RESID 33 (E): CA 58.518 58.518 57.538 0.980 RESID 33 (E): CB 26.692 26.692 27.198 -0.506 RESID 33 (E): H 7.868 7.868 8.150 -0.282 RESID 34 (S): N 117.224 117.224 114.895 2.329 RESID 34 (S): HA 4.437 4.437 4.503 -0.066 RESID 34 (S): C 175.392 175.392 175.496 -0.104 RESID 34 (S): CA 59.277 59.277 59.714 -0.437 RESID 34 (S): CB 65.429 65.429 64.500 0.929 RESID 34 (S): H 8.786 8.786 7.937 0.849 RESID 35 (G): N 111.095 111.095 107.736 3.359 RESID 35 (G): C 175.730 175.730 174.287 1.443 RESID 35 (G): CA 45.241 45.241 44.590 0.652 RESID 35 (G): H 8.511 8.511 8.445 0.066 RESID 36 (F): N 126.409 126.409 125.029 1.380 RESID 36 (F): HA 5.151 5.151 4.407 0.744 RESID 36 (F): C 174.098 174.098 174.727 -0.629 RESID 36 (F): CA 55.269 55.269 59.093 -3.824 RESID 36 (F): CB 36.027 36.027 37.619 -1.592 RESID 36 (F): H 8.850 8.850 7.636 1.214 RESID 37 (I): N 117.377 117.377 115.959 1.418 RESID 37 (I): HA 5.356 5.356 5.329 0.027 RESID 37 (I): C 175.508 175.508 174.739 0.769 RESID 37 (I): CA 58.687 58.687 58.717 -0.030 RESID 37 (I): CB 41.148 41.148 42.548 -1.400 RESID 37 (I): H 7.972 7.972 7.838 0.134 RESID 38 (E): N 124.869 124.869 123.104 1.765 RESID 38 (E): HA 4.885 4.885 4.592 0.293 RESID 38 (E): C 174.300 174.300 175.357 -1.057 RESID 38 (E): CA 54.656 54.656 54.877 -0.221 RESID 38 (E): CB 34.589 34.589 32.436 2.153 RESID 38 (E): H 9.131 9.131 8.877 0.254 RESID 39 (E): N 127.840 127.840 126.801 1.039 RESID 39 (E): HA 3.848 3.848 3.241 0.607 RESID 39 (E): C 175.507 175.507 175.558 -0.051 RESID 39 (E): CA 56.505 56.505 55.844 0.661 RESID 39 (E): CB 30.249 30.249 29.118 1.131 RESID 39 (E): H 8.844 8.844 8.639 0.205 N HA C CA CB H RESID 1 (M): 5.084 -0.401 1.849 1.361 -2.997 1.175 RESID 2 (A): 4.585 -0.766 1.134 1.300 -0.632 -0.074 RESID 3 (E): 1.750 -0.227 -0.077 1.033 -0.362 0.575 RESID 4 (A): 0.063 0.349 0.248 -2.184 1.631 -0.441 RESID 5 (S): 2.212 0.046 -0.181 -1.830 -0.597 0.068 RESID 6 (P): ----- -0.066 1.076 -0.645 0.178 ----- RESID 7 (H): 0.724 0.081 -0.912 0.333 -1.710 0.397 RESID 8 (P): ----- -0.122 1.202 1.056 -0.736 ----- RESID 9 (G): 3.199 ----- -0.637 -0.684 ----- -0.238 RESID 10 (R): -2.230 0.139 0.299 -0.870 4.013 0.305 RESID 11 (Y): -2.525 -0.311 -0.464 0.866 -0.408 -0.670 RESID 12 (F): 0.109 -0.428 -0.566 0.603 2.153 0.274 RESID 13 (C): -0.083 -0.364 1.363 0.659 3.148 -1.020 RESID 14 (H): 0.697 -0.266 -0.794 0.794 -1.410 -0.489 RESID 15 (C): 6.301 0.099 1.188 -0.298 -0.363 0.904 RESID 16 (C): 5.929 -0.571 0.929 ----- 3.029 1.792 RESID 17 (S): -0.716 -0.340 0.528 -0.652 1.071 -0.128 RESID 18 (V): -0.896 0.189 0.182 -0.616 1.816 -0.600 RESID 19 (E): 1.820 -0.139 0.258 0.700 -0.422 -0.071 RESID 20 (I): -3.558 -0.007 1.751 -0.536 3.084 -0.362 RESID 21 (V): 2.242 -0.615 0.515 1.811 -0.949 -0.179 RESID 22 (P): ----- -0.673 -0.779 0.120 -0.426 ----- RESID 23 (R): -1.112 -0.038 -0.845 0.161 1.666 0.393 RESID 24 (L): 0.864 0.448 -0.401 -5.535 2.385 -0.186 RESID 25 (P): ----- 0.183 -0.866 -1.178 2.895 ----- RESID 26 (D): 8.549 -0.306 -0.352 1.965 -1.043 0.978 RESID 27 (Y): -0.593 -0.580 -1.166 1.411 -0.795 0.601 RESID 28 (I): -0.557 0.243 0.415 -1.190 1.229 -0.611 RESID 29 (C): 7.973 -0.361 0.881 0.494 4.180 0.032 RESID 30 (P): ----- -0.095 -0.513 -0.369 0.506 ----- RESID 31 (R): 6.301 -0.155 0.509 0.277 0.778 1.920 RESID 32 (C): 5.614 0.001 1.943 1.152 4.168 0.758 RESID 33 (E): -1.527 -0.000 -1.288 0.980 -0.506 -0.282 RESID 34 (S): 2.329 -0.066 -0.104 -0.437 0.929 0.849 RESID 35 (G): 3.359 ----- 1.443 0.652 ----- 0.066 RESID 36 (F): 1.380 0.744 -0.629 -3.824 -1.592 1.214 RESID 37 (I): 1.418 0.027 0.769 -0.030 -1.400 0.134 RESID 38 (E): 1.765 0.293 -1.057 -0.221 2.153 0.254 RESID 39 (E): 1.039 0.607 -0.051 0.661 1.131 0.205 DATA CS_STAT_INFO N RMS: 3.482 ppm Count: 34 Average Difference: -1.809 +/- 3.020 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 42 Average Difference: 0.067 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 40 Average Difference: -0.178 +/- 0.897 ppm DATA CS_STAT_INFO CA RMS: 1.437 ppm Count: 39 Average Difference: 0.074 +/- 1.454 ppm DATA CS_STAT_INFO CB RMS: 1.924 ppm Count: 38 Average Difference: -0.676 +/- 1.826 ppm DATA CS_STAT_INFO HN RMS: 0.710 ppm Count: 34 Average Difference: -0.222 +/- 0.685 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.525 4.525 4.559 -0.034 RESID 0 (S): C 174.776 174.776 175.130 -0.354 RESID 0 (S): CA 58.364 58.364 59.868 -1.504 RESID 0 (S): CB 64.049 64.049 63.609 0.440 RESID 1 (M): N 123.174 123.174 119.425 3.749 RESID 1 (M): HA 4.486 4.486 4.076 0.410 RESID 1 (M): C 176.177 176.177 175.338 0.839 RESID 1 (M): CA 55.804 55.804 56.741 -0.937 RESID 1 (M): CB 32.941 32.941 30.770 2.171 RESID 1 (M): H 8.592 8.592 8.639 -0.047 RESID 2 (A): N 125.785 125.785 120.297 5.488 RESID 2 (A): HA 4.293 4.293 4.430 -0.137 RESID 2 (A): C 177.812 177.812 177.477 0.335 RESID 2 (A): CA 52.809 52.809 52.489 0.320 RESID 2 (A): CB 19.224 19.224 20.265 -1.041 RESID 2 (A): H 8.337 8.337 7.682 0.655 RESID 3 (E): N 120.731 120.731 120.466 0.265 RESID 3 (E): HA 4.256 4.256 4.275 -0.019 RESID 3 (E): C 176.186 176.186 175.646 0.540 RESID 3 (E): CA 56.377 56.377 56.131 0.246 RESID 3 (E): CB 30.549 30.549 28.491 2.058 RESID 3 (E): H 8.274 8.274 8.037 0.237 RESID 4 (A): N 125.716 125.716 126.930 -1.214 RESID 4 (A): HA 4.345 4.345 4.640 -0.295 RESID 4 (A): C 177.530 177.530 176.641 0.889 RESID 4 (A): CA 52.413 52.413 51.999 0.414 RESID 4 (A): CB 19.466 19.466 19.809 -0.343 RESID 4 (A): H 8.271 8.271 7.850 0.421 RESID 5 (S): N 117.161 117.161 115.318 1.843 RESID 5 (S): HA 4.724 4.724 4.714 0.010 RESID 5 (S): C 172.661 172.661 173.441 -0.780 RESID 5 (S): CA 56.354 56.354 55.605 0.749 RESID 5 (S): CB 63.442 63.442 63.550 -0.108 RESID 5 (S): H 8.259 8.259 7.600 0.659 RESID 6 (P): HA 4.414 4.414 4.426 -0.012 RESID 6 (P): C 176.523 176.523 176.268 0.255 RESID 6 (P): CA 63.385 63.385 64.025 -0.640 RESID 6 (P): CB 32.187 32.187 32.244 -0.057 RESID 7 (H): N 120.170 120.170 114.341 5.829 RESID 7 (H): HA 4.980 4.980 4.929 0.051 RESID 7 (H): C 172.577 172.577 173.856 -1.279 RESID 7 (H): CA 53.492 53.492 52.707 0.785 RESID 7 (H): CB 29.133 29.133 29.614 -0.481 RESID 7 (H): H 8.489 8.489 7.347 1.142 RESID 8 (P): HA 4.546 4.546 4.390 0.156 RESID 8 (P): C 177.382 177.382 177.935 -0.553 RESID 8 (P): CA 63.443 63.443 63.603 -0.160 RESID 8 (P): CB 32.377 32.377 32.629 -0.252 RESID 9 (G): N 110.263 110.263 106.246 4.017 RESID 9 (G): C 172.859 172.859 173.680 -0.821 RESID 9 (G): CA 45.211 45.211 45.180 0.031 RESID 9 (G): H 8.635 8.635 8.555 0.080 RESID 10 (R): N 121.025 121.025 123.203 -2.178 RESID 10 (R): HA 4.782 4.782 4.542 0.240 RESID 10 (R): C 175.125 175.125 174.800 0.325 RESID 10 (R): CA 55.356 55.356 56.487 -1.131 RESID 10 (R): CB 32.982 32.982 29.067 3.914 RESID 10 (R): H 8.229 8.229 8.105 0.124 RESID 11 (Y): N 121.353 121.353 123.695 -2.342 RESID 11 (Y): HA 5.328 5.328 5.737 -0.409 RESID 11 (Y): C 174.229 174.229 174.731 -0.502 RESID 11 (Y): CA 57.049 57.049 56.006 1.043 RESID 11 (Y): CB 43.051 43.051 43.592 -0.541 RESID 11 (Y): H 8.692 8.692 9.343 -0.651 RESID 12 (F): N 122.456 122.456 122.186 0.270 RESID 12 (F): HA 4.884 4.884 5.360 -0.476 RESID 12 (F): C 174.224 174.224 174.803 -0.579 RESID 12 (F): CA 57.019 57.019 56.353 0.666 RESID 12 (F): CB 44.078 44.078 42.009 2.069 RESID 12 (F): H 9.415 9.415 9.121 0.294 RESID 13 (C): N 128.438 128.438 128.580 -0.142 RESID 13 (C): HA 4.653 4.653 4.962 -0.309 RESID 13 (C): C 176.686 176.686 175.445 1.241 RESID 13 (C): CA 58.328 58.328 57.569 0.759 RESID 13 (C): CB 31.220 31.220 27.909 3.311 RESID 13 (C): H 7.942 7.942 8.792 -0.850 RESID 14 (H): N 126.467 126.467 126.018 0.449 RESID 14 (H): HA 4.323 4.323 4.447 -0.124 RESID 14 (H): C 175.452 175.452 176.732 -1.280 RESID 14 (H): CA 58.736 58.736 58.624 0.112 RESID 14 (H): CB 29.191 29.191 30.350 -1.159 RESID 14 (H): H 8.971 8.971 9.537 -0.566 RESID 15 (C): N 123.882 123.882 118.524 5.358 RESID 15 (C): HA 4.442 4.442 4.271 0.171 RESID 15 (C): C 176.939 176.939 176.248 0.691 RESID 15 (C): CA 61.704 61.704 61.645 0.059 RESID 15 (C): CB 28.341 28.341 28.898 -0.557 RESID 15 (C): H 9.195 9.195 8.231 0.964 RESID 16 (C): N 124.898 124.898 121.418 3.480 RESID 16 (C): HA 3.998 3.998 4.461 -0.463 RESID 16 (C): C 175.557 175.557 174.893 0.664 RESID 16 (C): CB 30.961 30.961 27.153 3.808 RESID 16 (C): H 9.794 9.794 8.150 1.644 RESID 17 (S): N 114.055 114.055 113.669 0.386 RESID 17 (S): HA 3.755 3.755 4.044 -0.289 RESID 17 (S): C 173.790 173.790 173.207 0.583 RESID 17 (S): CA 58.868 58.868 59.648 -0.780 RESID 17 (S): CB 61.703 61.703 60.435 1.268 RESID 17 (S): H 7.950 7.950 8.249 -0.299 RESID 18 (V): N 111.916 111.916 112.098 -0.182 RESID 18 (V): HA 4.458 4.458 4.334 0.124 RESID 18 (V): C 173.765 173.765 173.778 -0.013 RESID 18 (V): CA 59.032 59.032 59.130 -0.098 RESID 18 (V): CB 36.667 36.667 35.387 1.280 RESID 18 (V): H 6.438 6.438 6.978 -0.540 RESID 19 (E): N 123.431 123.431 123.245 0.186 RESID 19 (E): HA 5.023 5.023 5.159 -0.136 RESID 19 (E): C 176.506 176.506 175.718 0.788 RESID 19 (E): CA 56.818 56.818 56.329 0.489 RESID 19 (E): CB 30.165 30.165 30.694 -0.529 RESID 19 (E): H 8.346 8.346 8.376 -0.030 RESID 20 (I): N 117.751 117.751 122.164 -4.413 RESID 20 (I): HA 4.741 4.741 4.685 0.056 RESID 20 (I): C 175.511 175.511 173.879 1.632 RESID 20 (I): CA 58.945 58.945 59.578 -0.633 RESID 20 (I): CB 44.667 44.667 41.867 2.800 RESID 20 (I): H 8.537 8.537 8.968 -0.431 RESID 21 (V): N 124.220 124.220 121.707 2.513 RESID 21 (V): HA 4.586 4.586 5.192 -0.606 RESID 21 (V): C 174.640 174.640 174.076 0.564 RESID 21 (V): CA 59.718 59.718 57.847 1.871 RESID 21 (V): CB 32.503 32.503 33.501 -0.998 RESID 21 (V): H 8.203 8.203 8.366 -0.163 RESID 22 (P): HA 4.059 4.059 4.694 -0.635 RESID 22 (P): C 175.352 175.352 176.147 -0.795 RESID 22 (P): CA 62.661 62.661 62.628 0.033 RESID 22 (P): CB 32.014 32.014 32.245 -0.231 RESID 23 (R): N 121.370 121.370 123.024 -1.654 RESID 23 (R): HA 4.255 4.255 4.187 0.068 RESID 23 (R): C 175.759 175.759 176.626 -0.867 RESID 23 (R): CA 56.052 56.052 56.053 -0.001 RESID 23 (R): CB 30.886 30.886 29.202 1.684 RESID 23 (R): H 8.635 8.635 8.155 0.480 RESID 24 (L): N 127.914 127.914 128.553 -0.639 RESID 24 (L): HA 4.173 4.173 3.731 0.442 RESID 24 (L): C 175.774 175.774 175.806 -0.032 RESID 24 (L): CA 52.938 52.938 58.087 -5.149 RESID 24 (L): CB 41.420 41.420 38.834 2.586 RESID 24 (L): H 8.521 8.521 8.736 -0.215 RESID 25 (P): HA 4.340 4.340 4.145 0.195 RESID 25 (P): C 176.386 176.386 176.802 -0.416 RESID 25 (P): CA 63.667 63.667 64.505 -0.838 RESID 25 (P): CB 34.676 34.676 31.793 2.883 RESID 26 (D): N 122.078 122.078 114.966 7.112 RESID 26 (D): HA 4.387 4.387 4.707 -0.320 RESID 26 (D): C 175.321 175.321 175.499 -0.178 RESID 26 (D): CA 56.355 56.355 54.115 2.240 RESID 26 (D): CB 41.066 41.066 42.798 -1.732 RESID 26 (D): H 8.752 8.752 7.633 1.119 RESID 27 (Y): N 117.607 117.607 116.942 0.665 RESID 27 (Y): HA 3.449 3.449 3.958 -0.509 RESID 27 (Y): C 173.074 173.074 174.374 -1.300 RESID 27 (Y): CA 60.437 60.437 59.235 1.202 RESID 27 (Y): CB 35.060 35.060 35.648 -0.588 RESID 27 (Y): H 8.666 8.666 7.967 0.699 RESID 28 (I): N 111.804 111.804 113.152 -1.348 RESID 28 (I): HA 4.775 4.775 4.475 0.300 RESID 28 (I): C 175.083 175.083 174.725 0.358 RESID 28 (I): CA 57.569 57.569 58.147 -0.578 RESID 28 (I): CB 42.107 42.107 41.131 0.976 RESID 28 (I): H 6.761 6.761 7.342 -0.581 RESID 29 (C): N 126.875 126.875 119.028 7.847 RESID 29 (C): HA 4.408 4.408 4.759 -0.351 RESID 29 (C): C 175.932 175.932 175.241 0.691 RESID 29 (C): CA 56.402 56.402 55.821 0.581 RESID 29 (C): CB 32.214 32.214 27.918 4.296 RESID 29 (C): H 8.783 8.783 8.781 0.002 RESID 30 (P): HA 4.382 4.382 4.390 -0.008 RESID 30 (P): C 176.824 176.824 177.917 -1.093 RESID 30 (P): CA 64.040 64.040 64.775 -0.735 RESID 30 (P): CB 32.344 32.344 31.942 0.402 RESID 31 (R): N 124.131 124.131 117.600 6.531 RESID 31 (R): HA 4.301 4.301 4.411 -0.110 RESID 31 (R): C 177.721 177.721 177.273 0.448 RESID 31 (R): CA 58.190 58.190 58.357 -0.167 RESID 31 (R): CB 31.682 31.682 30.590 1.092 RESID 31 (R): H 9.604 9.604 7.792 1.812 RESID 32 (C): N 119.758 119.758 113.443 6.315 RESID 32 (C): HA 4.839 4.839 4.835 0.004 RESID 32 (C): C 176.450 176.450 174.466 1.984 RESID 32 (C): CA 58.710 58.710 57.463 1.247 RESID 32 (C): CB 33.230 33.230 29.066 4.164 RESID 32 (C): H 8.549 8.549 7.755 0.794 RESID 33 (E): N 118.109 118.109 119.942 -1.833 RESID 33 (E): HA 4.078 4.078 4.098 -0.020 RESID 33 (E): C 174.739 174.739 175.998 -1.259 RESID 33 (E): CA 58.518 58.518 57.446 1.072 RESID 33 (E): CB 26.692 26.692 27.129 -0.437 RESID 33 (E): H 7.868 7.868 8.210 -0.342 RESID 34 (S): N 117.224 117.224 114.913 2.311 RESID 34 (S): HA 4.437 4.437 4.450 -0.013 RESID 34 (S): C 175.392 175.392 175.596 -0.204 RESID 34 (S): CA 59.277 59.277 59.959 -0.682 RESID 34 (S): CB 65.429 65.429 64.272 1.157 RESID 34 (S): H 8.786 8.786 8.115 0.671 RESID 35 (G): N 111.095 111.095 107.948 3.147 RESID 35 (G): C 175.730 175.730 174.678 1.052 RESID 35 (G): CA 45.241 45.241 44.703 0.539 RESID 35 (G): H 8.511 8.511 8.421 0.090 RESID 36 (F): N 126.409 126.409 125.470 0.939 RESID 36 (F): HA 5.151 5.151 4.436 0.715 RESID 36 (F): C 174.098 174.098 174.216 -0.118 RESID 36 (F): CA 55.269 55.269 59.123 -3.853 RESID 36 (F): CB 36.027 36.027 37.250 -1.223 RESID 36 (F): H 8.850 8.850 7.750 1.100 RESID 37 (I): N 117.377 117.377 115.813 1.564 RESID 37 (I): HA 5.356 5.356 5.314 0.042 RESID 37 (I): C 175.508 175.508 174.881 0.627 RESID 37 (I): CA 58.687 58.687 58.438 0.249 RESID 37 (I): CB 41.148 41.148 42.574 -1.426 RESID 37 (I): H 7.972 7.972 7.790 0.182 RESID 38 (E): N 124.869 124.869 122.341 2.528 RESID 38 (E): HA 4.885 4.885 4.581 0.304 RESID 38 (E): C 174.300 174.300 175.233 -0.933 RESID 38 (E): CA 54.656 54.656 54.029 0.627 RESID 38 (E): CB 34.589 34.589 31.872 2.717 RESID 38 (E): H 9.131 9.131 8.761 0.370 RESID 39 (E): N 127.840 127.840 126.798 1.042 RESID 39 (E): HA 3.848 3.848 3.456 0.392 RESID 39 (E): C 175.507 175.507 175.622 -0.115 RESID 39 (E): CA 56.505 56.505 55.408 1.097 RESID 39 (E): CB 30.249 30.249 29.208 1.041 RESID 39 (E): H 8.844 8.844 8.588 0.256 N HA C CA CB H RESID 1 (M): 3.749 0.410 0.839 -0.937 2.171 -0.047 RESID 2 (A): 5.488 -0.137 0.335 0.320 -1.041 0.655 RESID 3 (E): 0.265 -0.019 0.540 0.246 2.058 0.237 RESID 4 (A): -1.214 -0.295 0.889 0.414 -0.343 0.421 RESID 5 (S): 1.843 0.010 -0.780 0.749 -0.108 0.659 RESID 6 (P): ----- -0.012 0.255 -0.640 -0.057 ----- RESID 7 (H): 5.829 0.051 -1.279 0.785 -0.481 1.142 RESID 8 (P): ----- 0.156 -0.553 -0.160 -0.252 ----- RESID 9 (G): 4.017 ----- -0.821 0.031 ----- 0.080 RESID 10 (R): -2.178 0.240 0.325 -1.131 3.914 0.124 RESID 11 (Y): -2.342 -0.409 -0.502 1.043 -0.541 -0.651 RESID 12 (F): 0.270 -0.476 -0.579 0.666 2.069 0.294 RESID 13 (C): -0.142 -0.309 1.241 0.759 3.311 -0.850 RESID 14 (H): 0.449 -0.124 -1.280 0.112 -1.159 -0.566 RESID 15 (C): 5.358 0.171 0.691 0.059 -0.557 0.964 RESID 16 (C): 3.480 -0.463 0.664 ----- 3.808 1.644 RESID 17 (S): 0.386 -0.289 0.583 -0.780 1.268 -0.299 RESID 18 (V): -0.182 0.124 -0.013 -0.098 1.280 -0.540 RESID 19 (E): 0.186 -0.136 0.788 0.489 -0.529 -0.030 RESID 20 (I): -4.413 0.056 1.632 -0.633 2.800 -0.431 RESID 21 (V): 2.513 -0.606 0.564 1.871 -0.998 -0.163 RESID 22 (P): ----- -0.635 -0.795 0.033 -0.231 ----- RESID 23 (R): -1.654 0.068 -0.867 -0.001 1.684 0.480 RESID 24 (L): -0.639 0.442 -0.032 -5.149 2.586 -0.215 RESID 25 (P): ----- 0.195 -0.416 -0.838 2.883 ----- RESID 26 (D): 7.112 -0.320 -0.178 2.240 -1.732 1.119 RESID 27 (Y): 0.665 -0.509 -1.300 1.202 -0.588 0.699 RESID 28 (I): -1.348 0.300 0.358 -0.578 0.976 -0.581 RESID 29 (C): 7.847 -0.351 0.691 0.581 4.296 0.002 RESID 30 (P): ----- -0.008 -1.093 -0.735 0.402 ----- RESID 31 (R): 6.531 -0.110 0.448 -0.167 1.092 1.812 RESID 32 (C): 6.315 0.004 1.984 1.247 4.164 0.794 RESID 33 (E): -1.833 -0.020 -1.259 1.072 -0.437 -0.342 RESID 34 (S): 2.311 -0.013 -0.204 -0.682 1.157 0.671 RESID 35 (G): 3.147 ----- 1.052 0.539 ----- 0.090 RESID 36 (F): 0.939 0.715 -0.118 -3.853 -1.223 1.100 RESID 37 (I): 1.564 0.042 0.627 0.249 -1.426 0.182 RESID 38 (E): 2.528 0.304 -0.933 0.627 2.717 0.370 RESID 39 (E): 1.042 0.392 -0.115 1.097 1.041 0.256 DATA CS_STAT_INFO N RMS: 3.456 ppm Count: 34 Average Difference: -1.703 +/- 3.053 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 42 Average Difference: 0.021 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.826 ppm Count: 40 Average Difference: -0.026 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 1.322 ppm Count: 39 Average Difference: 0.037 +/- 1.338 ppm DATA CS_STAT_INFO CB RMS: 1.939 ppm Count: 38 Average Difference: -0.906 +/- 1.738 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 34 Average Difference: -0.267 +/- 0.653 ppm