For BMRB entry 17558: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.313 4.313 4.502 -0.189 RESID 2 (H): C 177.032 177.032 176.448 0.584 RESID 2 (H): CA 59.353 59.353 56.392 2.962 RESID 2 (H): CB 30.556 30.556 29.131 1.425 RESID 3 (M): N 118.797 118.797 117.309 1.488 RESID 3 (M): HA 4.116 4.116 4.325 -0.209 RESID 3 (M): C 177.497 177.497 177.792 -0.295 RESID 3 (M): CA 59.361 59.361 57.923 1.438 RESID 3 (M): CB 33.826 33.826 31.521 2.305 RESID 3 (M): H 8.055 8.055 8.135 -0.080 RESID 4 (A): N 120.454 120.454 122.047 -1.593 RESID 4 (A): HA 3.965 3.965 4.178 -0.213 RESID 4 (A): C 178.892 178.892 179.734 -0.842 RESID 4 (A): CA 56.051 56.051 54.932 1.119 RESID 4 (A): CB 18.804 18.804 18.006 0.798 RESID 4 (A): H 8.279 8.279 7.674 0.605 RESID 5 (G): N 121.085 121.085 106.856 14.229 RESID 5 (G): C 174.212 174.212 175.713 -1.501 RESID 5 (G): CA 47.970 47.970 46.257 1.713 RESID 5 (G): H 8.478 8.478 8.120 0.358 RESID 6 (A): N 123.200 123.200 124.038 -0.838 RESID 6 (A): HA 4.245 4.245 4.178 0.067 RESID 6 (A): C 179.297 179.297 179.521 -0.224 RESID 6 (A): CA 56.301 56.301 54.787 1.514 RESID 6 (A): CB 19.467 19.467 18.436 1.031 RESID 6 (A): H 8.005 8.005 8.161 -0.156 RESID 7 (A): N 119.489 119.489 120.764 -1.275 RESID 7 (A): HA 3.863 3.863 4.102 -0.239 RESID 7 (A): C 178.133 178.133 179.442 -1.309 RESID 7 (A): CA 55.720 55.720 54.717 1.003 RESID 7 (A): CB 18.785 18.785 18.374 0.411 RESID 7 (A): H 8.315 8.315 7.994 0.321 RESID 8 (A): N 118.612 118.612 121.288 -2.676 RESID 8 (A): HA 3.988 3.988 4.051 -0.063 RESID 8 (A): C 178.857 178.857 179.496 -0.639 RESID 8 (A): CA 56.089 56.089 54.904 1.185 RESID 8 (A): CB 18.637 18.637 18.358 0.279 RESID 8 (A): H 8.294 8.294 7.960 0.334 RESID 9 (A): N 118.968 118.968 120.206 -1.238 RESID 9 (A): HA 3.861 3.861 4.135 -0.274 RESID 9 (A): C 179.548 179.548 179.831 -0.283 RESID 9 (A): CA 55.890 55.890 54.886 1.004 RESID 9 (A): CB 18.986 18.986 18.514 0.472 RESID 9 (A): H 8.029 8.029 8.180 -0.151 RESID 10 (G): N 120.112 120.112 106.191 13.921 RESID 10 (G): C 175.031 175.031 175.783 -0.752 RESID 10 (G): CA 47.696 47.696 46.354 1.342 RESID 10 (G): H 8.386 8.386 8.182 0.204 RESID 11 (A): N 123.234 123.234 125.043 -1.809 RESID 11 (A): HA 4.159 4.159 4.187 -0.028 RESID 11 (A): C 179.909 179.909 179.788 0.121 RESID 11 (A): CA 55.624 55.624 54.867 0.757 RESID 11 (A): CB 18.158 18.158 18.497 -0.338 RESID 11 (A): H 8.392 8.392 8.111 0.281 RESID 12 (V): N 117.423 117.423 116.618 0.805 RESID 12 (V): HA 3.539 3.539 3.745 -0.206 RESID 12 (V): C 176.877 176.877 177.706 -0.829 RESID 12 (V): CA 67.683 67.683 65.415 2.268 RESID 12 (V): CB 32.070 32.070 31.048 1.022 RESID 12 (V): H 7.932 7.932 7.757 0.175 RESID 13 (V): N 117.519 117.519 119.745 -2.226 RESID 13 (V): HA 3.499 3.499 3.631 -0.132 RESID 13 (V): C 177.998 177.998 178.146 -0.148 RESID 13 (V): CA 67.952 67.952 66.743 1.209 RESID 13 (V): CB 32.216 32.216 30.876 1.340 RESID 13 (V): H 7.679 7.679 7.864 -0.185 RESID 14 (G): N 122.695 122.695 106.935 15.760 RESID 14 (G): C 175.640 175.640 176.220 -0.580 RESID 14 (G): CA 47.493 47.493 47.248 0.245 RESID 14 (G): H 9.134 9.134 8.268 0.866 RESID 15 (G): N 128.047 128.047 110.753 17.294 RESID 15 (G): C 175.562 175.562 176.163 -0.601 RESID 15 (G): CA 47.876 47.876 46.550 1.326 RESID 15 (G): H 8.635 8.635 7.811 0.824 RESID 16 (L): N 121.900 121.900 120.294 1.606 RESID 16 (L): HA 4.096 4.096 4.426 -0.330 RESID 16 (L): C 179.090 179.090 179.018 0.072 RESID 16 (L): CA 58.910 58.910 57.695 1.215 RESID 16 (L): CB 42.543 42.543 41.205 1.339 RESID 16 (L): H 8.137 8.137 7.845 0.292 RESID 17 (G): N 122.360 122.360 107.406 14.954 RESID 17 (G): C 175.280 175.280 175.891 -0.611 RESID 17 (G): CA 48.659 48.659 47.112 1.547 RESID 17 (G): H 8.412 8.412 8.726 -0.314 RESID 18 (G): N 126.401 126.401 109.072 17.329 RESID 18 (G): C 175.418 175.418 174.883 0.535 RESID 18 (G): CA 48.225 48.225 46.471 1.754 RESID 18 (G): H 9.719 9.719 7.984 1.735 RESID 19 (Y): N 123.066 123.066 123.307 -0.241 RESID 19 (Y): HA 4.093 4.093 4.295 -0.202 RESID 19 (Y): C 179.066 179.066 177.409 1.657 RESID 19 (Y): CA 62.680 62.680 59.131 3.549 RESID 19 (Y): CB 39.781 39.781 38.578 1.203 RESID 19 (Y): H 8.690 8.690 7.715 0.975 RESID 20 (M): N 119.540 119.540 117.899 1.641 RESID 20 (M): HA 3.980 3.980 3.678 0.302 RESID 20 (M): C 178.549 178.549 178.259 0.290 RESID 20 (M): CA 59.630 59.630 59.259 0.371 RESID 20 (M): CB 32.807 32.807 31.791 1.016 RESID 20 (M): H 8.367 8.367 7.764 0.603 RESID 21 (L): N 119.740 119.740 119.284 0.456 RESID 21 (L): HA 4.111 4.111 4.144 -0.033 RESID 21 (L): C 178.592 178.592 179.770 -1.178 RESID 21 (L): CA 58.791 58.791 57.343 1.448 RESID 21 (L): CB 43.000 43.000 40.527 2.473 RESID 21 (L): H 8.329 8.329 7.962 0.367 RESID 22 (G): N 123.469 123.469 107.285 16.184 RESID 22 (G): C 174.857 174.857 176.347 -1.490 RESID 22 (G): CA 47.693 47.693 47.072 0.622 RESID 22 (G): H 9.027 9.027 7.750 1.277 RESID 23 (S): N 114.334 114.334 117.719 -3.385 RESID 23 (S): HA 3.975 3.975 4.344 -0.369 RESID 23 (S): C 175.751 175.751 176.604 -0.853 RESID 23 (S): CA 60.879 60.879 61.301 -0.422 RESID 23 (S): CB 63.977 63.977 63.341 0.636 RESID 23 (S): H 7.893 7.893 8.623 -0.730 RESID 24 (A): N 123.192 123.192 125.503 -2.311 RESID 24 (A): HA 4.175 4.175 4.107 0.068 RESID 24 (A): C 178.717 178.717 179.286 -0.569 RESID 24 (A): CA 54.613 54.613 54.707 -0.094 RESID 24 (A): CB 19.523 19.523 18.343 1.180 RESID 24 (A): H 7.579 7.579 8.546 -0.967 RESID 25 (M): N 115.187 115.187 117.568 -2.381 RESID 25 (M): HA 4.418 4.418 4.330 0.088 RESID 25 (M): C 176.479 176.479 178.283 -1.804 RESID 25 (M): CA 56.754 56.754 57.440 -0.686 RESID 25 (M): CB 28.852 28.852 33.132 -4.280 RESID 25 (M): H 7.905 7.905 7.852 0.053 RESID 26 (S): N 124.236 124.236 114.551 9.685 RESID 26 (S): HA 4.419 4.419 4.362 0.057 RESID 26 (S): C 173.350 173.350 174.802 -1.452 RESID 26 (S): CA 59.343 59.343 60.217 -0.874 RESID 26 (S): CB 62.573 62.573 64.248 -1.675 RESID 26 (S): H 7.710 7.710 7.712 -0.002 N HA C CA CB H RESID 3 (M): 1.488 -0.209 -0.295 1.438 2.305 -0.080 RESID 4 (A): -1.593 -0.213 -0.842 1.119 0.798 0.605 RESID 5 (G): 14.229 ----- -1.501 1.713 ----- 0.358 RESID 6 (A): -0.838 0.067 -0.224 1.514 1.031 -0.156 RESID 7 (A): -1.275 -0.239 -1.309 1.003 0.411 0.321 RESID 8 (A): -2.676 -0.063 -0.639 1.185 0.279 0.334 RESID 9 (A): -1.238 -0.274 -0.283 1.004 0.472 -0.151 RESID 10 (G): 13.921 ----- -0.752 1.342 ----- 0.204 RESID 11 (A): -1.809 -0.028 0.121 0.757 -0.338 0.281 RESID 12 (V): 0.805 -0.206 -0.829 2.268 1.022 0.175 RESID 13 (V): -2.226 -0.132 -0.148 1.209 1.340 -0.185 RESID 14 (G): 15.760 ----- -0.580 0.245 ----- 0.866 RESID 15 (G): 17.294 ----- -0.601 1.326 ----- 0.824 RESID 16 (L): 1.606 -0.330 0.072 1.215 1.339 0.292 RESID 17 (G): 14.954 ----- -0.611 1.547 ----- -0.314 RESID 18 (G): 17.329 ----- 0.535 1.754 ----- 1.735 RESID 19 (Y): -0.241 -0.202 1.657 3.549 1.203 0.975 RESID 20 (M): 1.641 0.302 0.290 0.371 1.016 0.603 RESID 21 (L): 0.456 -0.033 -1.178 1.448 2.473 0.367 RESID 22 (G): 16.184 ----- -1.490 0.622 ----- 1.277 RESID 23 (S): -3.385 -0.369 -0.853 -0.422 0.636 -0.730 RESID 24 (A): -2.311 0.068 -0.569 -0.094 1.180 -0.967 RESID 25 (M): -2.381 0.088 -1.804 -0.686 -4.280 0.053 RESID 26 (S): 9.685 0.057 -1.452 -0.874 -1.675 -0.002 DATA CS_STAT_INFO N RMS: 8.841 ppm Count: 24 Average Difference: -4.391 +/- 7.839 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 31 Average Difference: 0.049 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.920 ppm Count: 25 Average Difference: 0.508 +/- 0.782 ppm DATA CS_STAT_INFO CA RMS: 1.485 ppm Count: 25 Average Difference: -1.101 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 1.595 ppm Count: 18 Average Difference: -0.591 +/- 1.524 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 24 Average Difference: -0.278 +/- 0.599 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.313 4.313 4.648 -0.335 RESID 2 (H): C 177.032 177.032 176.566 0.466 RESID 2 (H): CA 59.353 59.353 57.366 1.987 RESID 2 (H): CB 30.556 30.556 30.054 0.502 RESID 3 (M): N 118.797 118.797 117.327 1.470 RESID 3 (M): HA 4.116 4.116 4.326 -0.210 RESID 3 (M): C 177.497 177.497 177.502 -0.005 RESID 3 (M): CA 59.361 59.361 57.675 1.686 RESID 3 (M): CB 33.826 33.826 31.510 2.316 RESID 3 (M): H 8.055 8.055 8.148 -0.093 RESID 4 (A): N 120.454 120.454 122.199 -1.745 RESID 4 (A): HA 3.965 3.965 4.156 -0.191 RESID 4 (A): C 178.892 178.892 179.712 -0.820 RESID 4 (A): CA 56.051 56.051 55.030 1.021 RESID 4 (A): CB 18.804 18.804 17.932 0.872 RESID 4 (A): H 8.279 8.279 7.637 0.642 RESID 5 (G): N 121.085 121.085 106.786 14.299 RESID 5 (G): C 174.212 174.212 175.756 -1.544 RESID 5 (G): CA 47.970 47.970 46.222 1.748 RESID 5 (G): H 8.478 8.478 8.229 0.249 RESID 6 (A): N 123.200 123.200 124.064 -0.864 RESID 6 (A): HA 4.245 4.245 4.189 0.056 RESID 6 (A): C 179.297 179.297 179.525 -0.228 RESID 6 (A): CA 56.301 56.301 54.811 1.490 RESID 6 (A): CB 19.467 19.467 18.444 1.023 RESID 6 (A): H 8.005 8.005 8.102 -0.097 RESID 7 (A): N 119.489 119.489 120.748 -1.259 RESID 7 (A): HA 3.863 3.863 4.104 -0.241 RESID 7 (A): C 178.133 178.133 179.439 -1.306 RESID 7 (A): CA 55.720 55.720 54.720 1.000 RESID 7 (A): CB 18.785 18.785 18.375 0.410 RESID 7 (A): H 8.315 8.315 8.004 0.311 RESID 8 (A): N 118.612 118.612 121.309 -2.697 RESID 8 (A): HA 3.988 3.988 4.050 -0.062 RESID 8 (A): C 178.857 178.857 179.501 -0.644 RESID 8 (A): CA 56.089 56.089 54.905 1.184 RESID 8 (A): CB 18.637 18.637 18.354 0.283 RESID 8 (A): H 8.294 8.294 7.924 0.370 RESID 9 (A): N 118.968 118.968 120.207 -1.239 RESID 9 (A): HA 3.861 3.861 4.136 -0.275 RESID 9 (A): C 179.548 179.548 179.843 -0.295 RESID 9 (A): CA 55.890 55.890 54.906 0.984 RESID 9 (A): CB 18.986 18.986 18.517 0.469 RESID 9 (A): H 8.029 8.029 8.222 -0.193 RESID 10 (G): N 120.112 120.112 106.194 13.918 RESID 10 (G): C 175.031 175.031 175.793 -0.762 RESID 10 (G): CA 47.696 47.696 46.344 1.352 RESID 10 (G): H 8.386 8.386 8.161 0.225 RESID 11 (A): N 123.234 123.234 125.067 -1.833 RESID 11 (A): HA 4.159 4.159 4.186 -0.027 RESID 11 (A): C 179.909 179.909 179.793 0.116 RESID 11 (A): CA 55.624 55.624 54.875 0.749 RESID 11 (A): CB 18.158 18.158 18.500 -0.341 RESID 11 (A): H 8.392 8.392 8.123 0.269 RESID 12 (V): N 117.423 117.423 116.532 0.891 RESID 12 (V): HA 3.539 3.539 3.700 -0.161 RESID 12 (V): C 176.877 176.877 177.672 -0.795 RESID 12 (V): CA 67.683 67.683 65.306 2.377 RESID 12 (V): CB 32.070 32.070 31.039 1.031 RESID 12 (V): H 7.932 7.932 7.761 0.171 RESID 13 (V): N 117.519 117.519 120.363 -2.844 RESID 13 (V): HA 3.499 3.499 3.595 -0.096 RESID 13 (V): C 177.998 177.998 177.994 0.004 RESID 13 (V): CA 67.952 67.952 67.146 0.806 RESID 13 (V): CB 32.216 32.216 31.393 0.823 RESID 13 (V): H 7.679 7.679 7.849 -0.170 RESID 14 (G): N 122.695 122.695 106.684 16.011 RESID 14 (G): C 175.640 175.640 176.186 -0.546 RESID 14 (G): CA 47.493 47.493 47.231 0.262 RESID 14 (G): H 9.134 9.134 8.180 0.954 RESID 15 (G): N 128.047 128.047 110.758 17.289 RESID 15 (G): C 175.562 175.562 176.165 -0.603 RESID 15 (G): CA 47.876 47.876 46.553 1.323 RESID 15 (G): H 8.635 8.635 7.810 0.825 RESID 16 (L): N 121.900 121.900 120.291 1.609 RESID 16 (L): HA 4.096 4.096 4.426 -0.330 RESID 16 (L): C 179.090 179.090 179.019 0.071 RESID 16 (L): CA 58.910 58.910 57.699 1.211 RESID 16 (L): CB 42.543 42.543 41.206 1.337 RESID 16 (L): H 8.137 8.137 7.853 0.284 RESID 17 (G): N 122.360 122.360 107.401 14.959 RESID 17 (G): C 175.280 175.280 175.891 -0.611 RESID 17 (G): CA 48.659 48.659 47.109 1.550 RESID 17 (G): H 8.412 8.412 8.728 -0.316 RESID 18 (G): N 126.401 126.401 109.076 17.325 RESID 18 (G): C 175.418 175.418 174.883 0.535 RESID 18 (G): CA 48.225 48.225 46.474 1.752 RESID 18 (G): H 9.719 9.719 7.985 1.734 RESID 19 (Y): N 123.066 123.066 123.306 -0.240 RESID 19 (Y): HA 4.093 4.093 4.296 -0.203 RESID 19 (Y): C 179.066 179.066 177.411 1.655 RESID 19 (Y): CA 62.680 62.680 59.132 3.548 RESID 19 (Y): CB 39.781 39.781 38.578 1.203 RESID 19 (Y): H 8.690 8.690 7.715 0.975 RESID 20 (M): N 119.540 119.540 117.754 1.786 RESID 20 (M): HA 3.980 3.980 3.675 0.305 RESID 20 (M): C 178.549 178.549 178.278 0.271 RESID 20 (M): CA 59.630 59.630 59.366 0.264 RESID 20 (M): CB 32.807 32.807 31.709 1.098 RESID 20 (M): H 8.367 8.367 7.740 0.627 RESID 21 (L): N 119.740 119.740 119.490 0.250 RESID 21 (L): HA 4.111 4.111 4.076 0.035 RESID 21 (L): C 178.592 178.592 179.437 -0.845 RESID 21 (L): CA 58.791 58.791 57.987 0.804 RESID 21 (L): CB 43.000 43.000 41.188 1.812 RESID 21 (L): H 8.329 8.329 7.949 0.380 RESID 22 (G): N 123.469 123.469 106.635 16.834 RESID 22 (G): C 174.857 174.857 176.115 -1.258 RESID 22 (G): CA 47.693 47.693 47.137 0.556 RESID 22 (G): H 9.027 9.027 7.692 1.335 RESID 23 (S): N 114.334 114.334 117.592 -3.258 RESID 23 (S): HA 3.975 3.975 4.329 -0.354 RESID 23 (S): C 175.751 175.751 176.605 -0.854 RESID 23 (S): CA 60.879 60.879 60.922 -0.043 RESID 23 (S): CB 63.977 63.977 63.318 0.659 RESID 23 (S): H 7.893 7.893 8.632 -0.739 RESID 24 (A): N 123.192 123.192 125.344 -2.152 RESID 24 (A): HA 4.175 4.175 4.091 0.084 RESID 24 (A): C 178.717 178.717 179.025 -0.308 RESID 24 (A): CA 54.613 54.613 54.711 -0.098 RESID 24 (A): CB 19.523 19.523 18.353 1.170 RESID 24 (A): H 7.579 7.579 8.428 -0.849 RESID 25 (M): N 115.187 115.187 116.217 -1.030 RESID 25 (M): HA 4.418 4.418 4.370 0.048 RESID 25 (M): C 176.479 176.479 178.546 -2.067 RESID 25 (M): CA 56.754 56.754 57.916 -1.161 RESID 25 (M): CB 28.852 28.852 33.285 -4.433 RESID 25 (M): H 7.905 7.905 7.628 0.277 RESID 26 (S): N 124.236 124.236 115.204 9.032 RESID 26 (S): HA 4.419 4.419 4.319 0.100 RESID 26 (S): C 173.350 173.350 174.522 -1.172 RESID 26 (S): CA 59.343 59.343 60.123 -0.780 RESID 26 (S): CB 62.573 62.573 63.561 -0.988 RESID 26 (S): H 7.710 7.710 7.538 0.172 N HA C CA CB H RESID 3 (M): 1.470 -0.210 -0.005 1.686 2.316 -0.093 RESID 4 (A): -1.745 -0.191 -0.820 1.021 0.872 0.642 RESID 5 (G): 14.299 ----- -1.544 1.748 ----- 0.249 RESID 6 (A): -0.864 0.056 -0.228 1.490 1.023 -0.097 RESID 7 (A): -1.259 -0.241 -1.306 1.000 0.410 0.311 RESID 8 (A): -2.697 -0.062 -0.644 1.184 0.283 0.370 RESID 9 (A): -1.239 -0.275 -0.295 0.984 0.469 -0.193 RESID 10 (G): 13.918 ----- -0.762 1.352 ----- 0.225 RESID 11 (A): -1.833 -0.027 0.116 0.749 -0.341 0.269 RESID 12 (V): 0.891 -0.161 -0.795 2.377 1.031 0.171 RESID 13 (V): -2.844 -0.096 0.004 0.806 0.823 -0.170 RESID 14 (G): 16.011 ----- -0.546 0.262 ----- 0.954 RESID 15 (G): 17.289 ----- -0.603 1.323 ----- 0.825 RESID 16 (L): 1.609 -0.330 0.071 1.211 1.337 0.284 RESID 17 (G): 14.959 ----- -0.611 1.550 ----- -0.316 RESID 18 (G): 17.325 ----- 0.535 1.752 ----- 1.734 RESID 19 (Y): -0.240 -0.203 1.655 3.548 1.203 0.975 RESID 20 (M): 1.786 0.305 0.271 0.264 1.098 0.627 RESID 21 (L): 0.250 0.035 -0.845 0.804 1.812 0.380 RESID 22 (G): 16.834 ----- -1.258 0.556 ----- 1.335 RESID 23 (S): -3.258 -0.354 -0.854 -0.043 0.659 -0.739 RESID 24 (A): -2.152 0.084 -0.308 -0.098 1.170 -0.849 RESID 25 (M): -1.030 0.048 -2.067 -1.161 -4.433 0.277 RESID 26 (S): 9.032 0.100 -1.172 -0.780 -0.988 0.172 DATA CS_STAT_INFO N RMS: 8.881 ppm Count: 24 Average Difference: -4.438 +/- 7.859 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 31 Average Difference: 0.047 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.887 ppm Count: 25 Average Difference: 0.462 +/- 0.773 ppm DATA CS_STAT_INFO CA RMS: 1.407 ppm Count: 25 Average Difference: -1.023 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 1.489 ppm Count: 18 Average Difference: -0.514 +/- 1.438 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 24 Average Difference: -0.306 +/- 0.594 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.313 4.313 4.735 -0.422 RESID 2 (H): C 177.032 177.032 176.579 0.453 RESID 2 (H): CA 59.353 59.353 56.562 2.792 RESID 2 (H): CB 30.556 30.556 29.498 1.058 RESID 3 (M): N 118.797 118.797 117.508 1.289 RESID 3 (M): HA 4.116 4.116 4.328 -0.212 RESID 3 (M): C 177.497 177.497 177.718 -0.221 RESID 3 (M): CA 59.361 59.361 57.916 1.445 RESID 3 (M): CB 33.826 33.826 31.484 2.342 RESID 3 (M): H 8.055 8.055 8.132 -0.077 RESID 4 (A): N 120.454 120.454 122.073 -1.619 RESID 4 (A): HA 3.965 3.965 4.193 -0.228 RESID 4 (A): C 178.892 178.892 179.776 -0.884 RESID 4 (A): CA 56.051 56.051 54.950 1.101 RESID 4 (A): CB 18.804 18.804 18.015 0.789 RESID 4 (A): H 8.279 8.279 7.681 0.598 RESID 5 (G): N 121.085 121.085 106.934 14.151 RESID 5 (G): C 174.212 174.212 175.759 -1.547 RESID 5 (G): CA 47.970 47.970 46.338 1.632 RESID 5 (G): H 8.478 8.478 8.213 0.265 RESID 6 (A): N 123.200 123.200 124.065 -0.865 RESID 6 (A): HA 4.245 4.245 4.178 0.067 RESID 6 (A): C 179.297 179.297 179.525 -0.228 RESID 6 (A): CA 56.301 56.301 54.791 1.510 RESID 6 (A): CB 19.467 19.467 18.427 1.040 RESID 6 (A): H 8.005 8.005 8.200 -0.195 RESID 7 (A): N 119.489 119.489 120.770 -1.281 RESID 7 (A): HA 3.863 3.863 4.106 -0.243 RESID 7 (A): C 178.133 178.133 179.450 -1.317 RESID 7 (A): CA 55.720 55.720 54.724 0.996 RESID 7 (A): CB 18.785 18.785 18.381 0.404 RESID 7 (A): H 8.315 8.315 8.009 0.306 RESID 8 (A): N 118.612 118.612 121.303 -2.691 RESID 8 (A): HA 3.988 3.988 4.062 -0.074 RESID 8 (A): C 178.857 178.857 179.507 -0.650 RESID 8 (A): CA 56.089 56.089 54.916 1.173 RESID 8 (A): CB 18.637 18.637 18.377 0.260 RESID 8 (A): H 8.294 8.294 7.978 0.316 RESID 9 (A): N 118.968 118.968 120.220 -1.252 RESID 9 (A): HA 3.861 3.861 4.143 -0.282 RESID 9 (A): C 179.548 179.548 179.835 -0.287 RESID 9 (A): CA 55.890 55.890 54.895 0.995 RESID 9 (A): CB 18.986 18.986 18.521 0.465 RESID 9 (A): H 8.029 8.029 8.198 -0.169 RESID 10 (G): N 120.112 120.112 106.192 13.920 RESID 10 (G): C 175.031 175.031 175.785 -0.754 RESID 10 (G): CA 47.696 47.696 46.355 1.341 RESID 10 (G): H 8.386 8.386 8.187 0.199 RESID 11 (A): N 123.234 123.234 125.173 -1.939 RESID 11 (A): HA 4.159 4.159 4.185 -0.026 RESID 11 (A): C 179.909 179.909 179.737 0.172 RESID 11 (A): CA 55.624 55.624 54.778 0.846 RESID 11 (A): CB 18.158 18.158 18.422 -0.265 RESID 11 (A): H 8.392 8.392 8.081 0.311 RESID 12 (V): N 117.423 117.423 115.924 1.499 RESID 12 (V): HA 3.539 3.539 3.671 -0.132 RESID 12 (V): C 176.877 176.877 177.837 -0.960 RESID 12 (V): CA 67.683 67.683 65.956 1.727 RESID 12 (V): CB 32.070 32.070 31.444 0.626 RESID 12 (V): H 7.932 7.932 7.728 0.204 RESID 13 (V): N 117.519 117.519 120.151 -2.632 RESID 13 (V): HA 3.499 3.499 3.714 -0.215 RESID 13 (V): C 177.998 177.998 178.235 -0.237 RESID 13 (V): CA 67.952 67.952 65.315 2.637 RESID 13 (V): CB 32.216 32.216 30.653 1.563 RESID 13 (V): H 7.679 7.679 7.862 -0.183 RESID 14 (G): N 122.695 122.695 106.945 15.750 RESID 14 (G): C 175.640 175.640 176.307 -0.667 RESID 14 (G): CA 47.493 47.493 47.291 0.202 RESID 14 (G): H 9.134 9.134 8.241 0.893 RESID 15 (G): N 128.047 128.047 110.758 17.289 RESID 15 (G): C 175.562 175.562 176.165 -0.603 RESID 15 (G): CA 47.876 47.876 46.553 1.323 RESID 15 (G): H 8.635 8.635 7.812 0.823 RESID 16 (L): N 121.900 121.900 120.294 1.606 RESID 16 (L): HA 4.096 4.096 4.426 -0.330 RESID 16 (L): C 179.090 179.090 179.019 0.071 RESID 16 (L): CA 58.910 58.910 57.696 1.214 RESID 16 (L): CB 42.543 42.543 41.206 1.337 RESID 16 (L): H 8.137 8.137 7.844 0.293 RESID 17 (G): N 122.360 122.360 107.400 14.960 RESID 17 (G): C 175.280 175.280 175.889 -0.609 RESID 17 (G): CA 48.659 48.659 47.108 1.551 RESID 17 (G): H 8.412 8.412 8.726 -0.314 RESID 18 (G): N 126.401 126.401 109.069 17.332 RESID 18 (G): C 175.418 175.418 174.881 0.537 RESID 18 (G): CA 48.225 48.225 46.470 1.755 RESID 18 (G): H 9.719 9.719 7.983 1.736 RESID 19 (Y): N 123.066 123.066 123.304 -0.238 RESID 19 (Y): HA 4.093 4.093 4.296 -0.203 RESID 19 (Y): C 179.066 179.066 177.408 1.658 RESID 19 (Y): CA 62.680 62.680 59.127 3.553 RESID 19 (Y): CB 39.781 39.781 38.580 1.201 RESID 19 (Y): H 8.690 8.690 7.715 0.975 RESID 20 (M): N 119.540 119.540 117.909 1.631 RESID 20 (M): HA 3.980 3.980 3.678 0.302 RESID 20 (M): C 178.549 178.549 178.257 0.292 RESID 20 (M): CA 59.630 59.630 59.258 0.372 RESID 20 (M): CB 32.807 32.807 31.789 1.018 RESID 20 (M): H 8.367 8.367 7.764 0.603 RESID 21 (L): N 119.740 119.740 119.285 0.455 RESID 21 (L): HA 4.111 4.111 4.145 -0.034 RESID 21 (L): C 178.592 178.592 179.771 -1.179 RESID 21 (L): CA 58.791 58.791 57.310 1.481 RESID 21 (L): CB 43.000 43.000 40.508 2.493 RESID 21 (L): H 8.329 8.329 7.961 0.368 RESID 22 (G): N 123.469 123.469 107.390 16.079 RESID 22 (G): C 174.857 174.857 176.430 -1.573 RESID 22 (G): CA 47.693 47.693 47.142 0.551 RESID 22 (G): H 9.027 9.027 7.772 1.255 RESID 23 (S): N 114.334 114.334 117.785 -3.451 RESID 23 (S): HA 3.975 3.975 4.357 -0.382 RESID 23 (S): C 175.751 175.751 176.628 -0.877 RESID 23 (S): CA 60.879 60.879 61.365 -0.486 RESID 23 (S): CB 63.977 63.977 63.236 0.741 RESID 23 (S): H 7.893 7.893 8.606 -0.713 RESID 24 (A): N 123.192 123.192 125.393 -2.201 RESID 24 (A): HA 4.175 4.175 4.105 0.070 RESID 24 (A): C 178.717 178.717 179.051 -0.334 RESID 24 (A): CA 54.613 54.613 54.670 -0.057 RESID 24 (A): CB 19.523 19.523 18.296 1.227 RESID 24 (A): H 7.579 7.579 8.403 -0.824 RESID 25 (M): N 115.187 115.187 116.155 -0.968 RESID 25 (M): HA 4.418 4.418 4.360 0.058 RESID 25 (M): C 176.479 176.479 178.001 -1.522 RESID 25 (M): CA 56.754 56.754 57.899 -1.145 RESID 25 (M): CB 28.852 28.852 33.349 -4.497 RESID 25 (M): H 7.905 7.905 7.600 0.305 RESID 26 (S): N 124.236 124.236 114.672 9.564 RESID 26 (S): HA 4.419 4.419 4.307 0.112 RESID 26 (S): C 173.350 173.350 174.570 -1.220 RESID 26 (S): CA 59.343 59.343 59.788 -0.445 RESID 26 (S): CB 62.573 62.573 63.673 -1.100 RESID 26 (S): H 7.710 7.710 7.514 0.196 N HA C CA CB H RESID 3 (M): 1.289 -0.212 -0.221 1.445 2.342 -0.077 RESID 4 (A): -1.619 -0.228 -0.884 1.101 0.789 0.598 RESID 5 (G): 14.151 ----- -1.547 1.632 ----- 0.265 RESID 6 (A): -0.865 0.067 -0.228 1.510 1.040 -0.195 RESID 7 (A): -1.281 -0.243 -1.317 0.996 0.404 0.306 RESID 8 (A): -2.691 -0.074 -0.650 1.173 0.260 0.316 RESID 9 (A): -1.252 -0.282 -0.287 0.995 0.465 -0.169 RESID 10 (G): 13.920 ----- -0.754 1.341 ----- 0.199 RESID 11 (A): -1.939 -0.026 0.172 0.846 -0.265 0.311 RESID 12 (V): 1.499 -0.132 -0.960 1.727 0.626 0.204 RESID 13 (V): -2.632 -0.215 -0.237 2.637 1.563 -0.183 RESID 14 (G): 15.750 ----- -0.667 0.202 ----- 0.893 RESID 15 (G): 17.289 ----- -0.603 1.323 ----- 0.823 RESID 16 (L): 1.606 -0.330 0.071 1.214 1.337 0.293 RESID 17 (G): 14.960 ----- -0.609 1.551 ----- -0.314 RESID 18 (G): 17.332 ----- 0.537 1.755 ----- 1.736 RESID 19 (Y): -0.238 -0.203 1.658 3.553 1.201 0.975 RESID 20 (M): 1.631 0.302 0.292 0.372 1.018 0.603 RESID 21 (L): 0.455 -0.034 -1.179 1.481 2.493 0.368 RESID 22 (G): 16.079 ----- -1.573 0.551 ----- 1.255 RESID 23 (S): -3.451 -0.382 -0.877 -0.486 0.741 -0.713 RESID 24 (A): -2.201 0.070 -0.334 -0.057 1.227 -0.824 RESID 25 (M): -0.968 0.058 -1.522 -1.145 -4.497 0.305 RESID 26 (S): 9.564 0.112 -1.220 -0.445 -1.100 0.196 DATA CS_STAT_INFO N RMS: 8.819 ppm Count: 24 Average Difference: -4.433 +/- 7.789 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 31 Average Difference: 0.066 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.898 ppm Count: 25 Average Difference: 0.499 +/- 0.761 ppm DATA CS_STAT_INFO CA RMS: 1.518 ppm Count: 25 Average Difference: -1.123 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 1.592 ppm Count: 18 Average Difference: -0.595 +/- 1.520 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 24 Average Difference: -0.299 +/- 0.582 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.313 4.313 4.633 -0.320 RESID 2 (H): C 177.032 177.032 176.459 0.573 RESID 2 (H): CA 59.353 59.353 57.308 2.045 RESID 2 (H): CB 30.556 30.556 30.099 0.457 RESID 3 (M): N 118.797 118.797 116.962 1.835 RESID 3 (M): HA 4.116 4.116 4.274 -0.159 RESID 3 (M): C 177.497 177.497 177.533 -0.036 RESID 3 (M): CA 59.361 59.361 57.716 1.645 RESID 3 (M): CB 33.826 33.826 31.655 2.171 RESID 3 (M): H 8.055 8.055 8.223 -0.168 RESID 4 (A): N 120.454 120.454 121.982 -1.528 RESID 4 (A): HA 3.965 3.965 4.142 -0.177 RESID 4 (A): C 178.892 178.892 179.668 -0.776 RESID 4 (A): CA 56.051 56.051 54.886 1.165 RESID 4 (A): CB 18.804 18.804 17.971 0.833 RESID 4 (A): H 8.279 8.279 7.617 0.662 RESID 5 (G): N 121.085 121.085 106.726 14.359 RESID 5 (G): C 174.212 174.212 175.555 -1.343 RESID 5 (G): CA 47.970 47.970 46.119 1.851 RESID 5 (G): H 8.478 8.478 7.981 0.497 RESID 6 (A): N 123.200 123.200 123.812 -0.612 RESID 6 (A): HA 4.245 4.245 4.096 0.149 RESID 6 (A): C 179.297 179.297 179.461 -0.164 RESID 6 (A): CA 56.301 56.301 54.697 1.604 RESID 6 (A): CB 19.467 19.467 18.360 1.107 RESID 6 (A): H 8.005 8.005 7.862 0.143 RESID 7 (A): N 119.489 119.489 120.703 -1.214 RESID 7 (A): HA 3.863 3.863 4.077 -0.214 RESID 7 (A): C 178.133 178.133 179.416 -1.283 RESID 7 (A): CA 55.720 55.720 54.692 1.028 RESID 7 (A): CB 18.785 18.785 18.340 0.445 RESID 7 (A): H 8.315 8.315 7.923 0.392 RESID 8 (A): N 118.612 118.612 121.259 -2.647 RESID 8 (A): HA 3.988 3.988 4.034 -0.046 RESID 8 (A): C 178.857 178.857 179.480 -0.623 RESID 8 (A): CA 56.089 56.089 54.883 1.206 RESID 8 (A): CB 18.637 18.637 18.336 0.301 RESID 8 (A): H 8.294 8.294 7.916 0.378 RESID 9 (A): N 118.968 118.968 120.184 -1.216 RESID 9 (A): HA 3.861 3.861 4.126 -0.265 RESID 9 (A): C 179.548 179.548 179.822 -0.274 RESID 9 (A): CA 55.890 55.890 54.874 1.016 RESID 9 (A): CB 18.986 18.986 18.502 0.484 RESID 9 (A): H 8.029 8.029 8.152 -0.123 RESID 10 (G): N 120.112 120.112 106.175 13.937 RESID 10 (G): C 175.031 175.031 175.776 -0.745 RESID 10 (G): CA 47.696 47.696 46.343 1.353 RESID 10 (G): H 8.386 8.386 8.164 0.222 RESID 11 (A): N 123.234 123.234 125.038 -1.804 RESID 11 (A): HA 4.159 4.159 4.180 -0.021 RESID 11 (A): C 179.909 179.909 179.782 0.127 RESID 11 (A): CA 55.624 55.624 54.861 0.763 RESID 11 (A): CB 18.158 18.158 18.488 -0.329 RESID 11 (A): H 8.392 8.392 8.099 0.293 RESID 12 (V): N 117.423 117.423 116.534 0.889 RESID 12 (V): HA 3.539 3.539 3.699 -0.160 RESID 12 (V): C 176.877 176.877 177.623 -0.746 RESID 12 (V): CA 67.683 67.683 65.310 2.373 RESID 12 (V): CB 32.070 32.070 31.047 1.023 RESID 12 (V): H 7.932 7.932 7.738 0.194 RESID 13 (V): N 117.519 117.519 120.200 -2.681 RESID 13 (V): HA 3.499 3.499 3.583 -0.084 RESID 13 (V): C 177.998 177.998 178.010 -0.012 RESID 13 (V): CA 67.952 67.952 66.636 1.316 RESID 13 (V): CB 32.216 32.216 31.286 0.930 RESID 13 (V): H 7.679 7.679 7.836 -0.157 RESID 14 (G): N 122.695 122.695 106.720 15.975 RESID 14 (G): C 175.640 175.640 176.157 -0.517 RESID 14 (G): CA 47.493 47.493 47.225 0.268 RESID 14 (G): H 9.134 9.134 8.187 0.947 RESID 15 (G): N 128.047 128.047 110.754 17.293 RESID 15 (G): C 175.562 175.562 176.163 -0.601 RESID 15 (G): CA 47.876 47.876 46.550 1.326 RESID 15 (G): H 8.635 8.635 7.809 0.826 RESID 16 (L): N 121.900 121.900 120.291 1.609 RESID 16 (L): HA 4.096 4.096 4.425 -0.329 RESID 16 (L): C 179.090 179.090 179.017 0.073 RESID 16 (L): CA 58.910 58.910 57.695 1.215 RESID 16 (L): CB 42.543 42.543 41.205 1.338 RESID 16 (L): H 8.137 8.137 7.843 0.294 RESID 17 (G): N 122.360 122.360 107.401 14.959 RESID 17 (G): C 175.280 175.280 175.890 -0.610 RESID 17 (G): CA 48.659 48.659 47.108 1.551 RESID 17 (G): H 8.412 8.412 8.725 -0.313 RESID 18 (G): N 126.401 126.401 109.074 17.327 RESID 18 (G): C 175.418 175.418 174.881 0.537 RESID 18 (G): CA 48.225 48.225 46.472 1.753 RESID 18 (G): H 9.719 9.719 7.985 1.734 RESID 19 (Y): N 123.066 123.066 123.306 -0.240 RESID 19 (Y): HA 4.093 4.093 4.294 -0.201 RESID 19 (Y): C 179.066 179.066 177.409 1.657 RESID 19 (Y): CA 62.680 62.680 59.132 3.548 RESID 19 (Y): CB 39.781 39.781 38.576 1.205 RESID 19 (Y): H 8.690 8.690 7.714 0.976 RESID 20 (M): N 119.540 119.540 117.890 1.650 RESID 20 (M): HA 3.980 3.980 3.664 0.316 RESID 20 (M): C 178.549 178.549 178.358 0.191 RESID 20 (M): CA 59.630 59.630 59.350 0.280 RESID 20 (M): CB 32.807 32.807 31.676 1.131 RESID 20 (M): H 8.367 8.367 7.818 0.549 RESID 21 (L): N 119.740 119.740 119.464 0.276 RESID 21 (L): HA 4.111 4.111 4.058 0.053 RESID 21 (L): C 178.592 178.592 179.403 -0.811 RESID 21 (L): CA 58.791 58.791 58.206 0.585 RESID 21 (L): CB 43.000 43.000 41.396 1.604 RESID 21 (L): H 8.329 8.329 7.949 0.380 RESID 22 (G): N 123.469 123.469 107.367 16.102 RESID 22 (G): C 174.857 174.857 176.453 -1.596 RESID 22 (G): CA 47.693 47.693 47.232 0.461 RESID 22 (G): H 9.027 9.027 7.704 1.323 RESID 23 (S): N 114.334 114.334 117.685 -3.351 RESID 23 (S): HA 3.975 3.975 4.404 -0.429 RESID 23 (S): C 175.751 175.751 176.560 -0.809 RESID 23 (S): CA 60.879 60.879 60.869 0.010 RESID 23 (S): CB 63.977 63.977 63.004 0.973 RESID 23 (S): H 7.893 7.893 8.623 -0.730 RESID 24 (A): N 123.192 123.192 124.405 -1.213 RESID 24 (A): HA 4.175 4.175 4.129 0.046 RESID 24 (A): C 178.717 178.717 179.388 -0.671 RESID 24 (A): CA 54.613 54.613 54.851 -0.238 RESID 24 (A): CB 19.523 19.523 18.397 1.126 RESID 24 (A): H 7.579 7.579 8.449 -0.870 RESID 25 (M): N 115.187 115.187 117.653 -2.466 RESID 25 (M): HA 4.418 4.418 4.316 0.102 RESID 25 (M): C 176.479 176.479 178.301 -1.822 RESID 25 (M): CA 56.754 56.754 57.516 -0.761 RESID 25 (M): CB 28.852 28.852 33.200 -4.348 RESID 25 (M): H 7.905 7.905 7.855 0.050 RESID 26 (S): N 124.236 124.236 114.544 9.692 RESID 26 (S): HA 4.419 4.419 4.372 0.047 RESID 26 (S): C 173.350 173.350 175.291 -1.941 RESID 26 (S): CA 59.343 59.343 60.269 -0.926 RESID 26 (S): CB 62.573 62.573 63.993 -1.420 RESID 26 (S): H 7.710 7.710 7.612 0.098 N HA C CA CB H RESID 3 (M): 1.835 -0.159 -0.036 1.645 2.171 -0.168 RESID 4 (A): -1.528 -0.177 -0.776 1.165 0.833 0.662 RESID 5 (G): 14.359 ----- -1.343 1.851 ----- 0.497 RESID 6 (A): -0.612 0.149 -0.164 1.604 1.107 0.143 RESID 7 (A): -1.214 -0.214 -1.283 1.028 0.445 0.392 RESID 8 (A): -2.647 -0.046 -0.623 1.206 0.301 0.378 RESID 9 (A): -1.216 -0.265 -0.274 1.016 0.484 -0.123 RESID 10 (G): 13.937 ----- -0.745 1.353 ----- 0.222 RESID 11 (A): -1.804 -0.021 0.127 0.763 -0.329 0.293 RESID 12 (V): 0.889 -0.160 -0.746 2.373 1.023 0.194 RESID 13 (V): -2.681 -0.084 -0.012 1.316 0.930 -0.157 RESID 14 (G): 15.975 ----- -0.517 0.268 ----- 0.947 RESID 15 (G): 17.293 ----- -0.601 1.326 ----- 0.826 RESID 16 (L): 1.609 -0.329 0.073 1.215 1.338 0.294 RESID 17 (G): 14.959 ----- -0.610 1.551 ----- -0.313 RESID 18 (G): 17.327 ----- 0.537 1.753 ----- 1.734 RESID 19 (Y): -0.240 -0.201 1.657 3.548 1.205 0.976 RESID 20 (M): 1.650 0.316 0.191 0.280 1.131 0.549 RESID 21 (L): 0.276 0.053 -0.811 0.585 1.604 0.380 RESID 22 (G): 16.102 ----- -1.596 0.461 ----- 1.323 RESID 23 (S): -3.351 -0.429 -0.809 0.010 0.973 -0.730 RESID 24 (A): -1.213 0.046 -0.671 -0.238 1.126 -0.870 RESID 25 (M): -2.466 0.102 -1.822 -0.761 -4.348 0.050 RESID 26 (S): 9.692 0.047 -1.941 -0.926 -1.420 0.098 DATA CS_STAT_INFO N RMS: 8.859 ppm Count: 24 Average Difference: -4.455 +/- 7.821 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 31 Average Difference: 0.032 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 25 Average Difference: 0.489 +/- 0.804 ppm DATA CS_STAT_INFO CA RMS: 1.429 ppm Count: 25 Average Difference: -1.057 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 1.483 ppm Count: 18 Average Difference: -0.502 +/- 1.437 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 24 Average Difference: -0.317 +/- 0.592 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.313 4.313 4.584 -0.271 RESID 2 (H): C 177.032 177.032 176.246 0.786 RESID 2 (H): CA 59.353 59.353 57.531 1.822 RESID 2 (H): CB 30.556 30.556 30.246 0.310 RESID 3 (M): N 118.797 118.797 116.964 1.833 RESID 3 (M): HA 4.116 4.116 4.267 -0.151 RESID 3 (M): C 177.497 177.497 177.523 -0.026 RESID 3 (M): CA 59.361 59.361 57.687 1.674 RESID 3 (M): CB 33.826 33.826 31.673 2.153 RESID 3 (M): H 8.055 8.055 8.140 -0.085 RESID 4 (A): N 120.454 120.454 121.986 -1.532 RESID 4 (A): HA 3.965 3.965 4.142 -0.177 RESID 4 (A): C 178.892 178.892 179.667 -0.775 RESID 4 (A): CA 56.051 56.051 54.884 1.167 RESID 4 (A): CB 18.804 18.804 17.983 0.821 RESID 4 (A): H 8.279 8.279 7.621 0.658 RESID 5 (G): N 121.085 121.085 106.727 14.358 RESID 5 (G): C 174.212 174.212 175.551 -1.339 RESID 5 (G): CA 47.970 47.970 46.129 1.841 RESID 5 (G): H 8.478 8.478 7.988 0.490 RESID 6 (A): N 123.200 123.200 123.795 -0.595 RESID 6 (A): HA 4.245 4.245 4.079 0.166 RESID 6 (A): C 179.297 179.297 179.449 -0.152 RESID 6 (A): CA 56.301 56.301 54.676 1.625 RESID 6 (A): CB 19.467 19.467 18.330 1.137 RESID 6 (A): H 8.005 8.005 7.837 0.168 RESID 7 (A): N 119.489 119.489 120.694 -1.205 RESID 7 (A): HA 3.863 3.863 4.073 -0.210 RESID 7 (A): C 178.133 178.133 179.413 -1.280 RESID 7 (A): CA 55.720 55.720 54.687 1.033 RESID 7 (A): CB 18.785 18.785 18.338 0.447 RESID 7 (A): H 8.315 8.315 7.917 0.398 RESID 8 (A): N 118.612 118.612 121.257 -2.645 RESID 8 (A): HA 3.988 3.988 4.034 -0.046 RESID 8 (A): C 178.857 178.857 179.480 -0.623 RESID 8 (A): CA 56.089 56.089 54.883 1.206 RESID 8 (A): CB 18.637 18.637 18.337 0.300 RESID 8 (A): H 8.294 8.294 7.916 0.378 RESID 9 (A): N 118.968 118.968 120.186 -1.218 RESID 9 (A): HA 3.861 3.861 4.126 -0.265 RESID 9 (A): C 179.548 179.548 179.821 -0.273 RESID 9 (A): CA 55.890 55.890 54.872 1.018 RESID 9 (A): CB 18.986 18.986 18.501 0.485 RESID 9 (A): H 8.029 8.029 8.148 -0.119 RESID 10 (G): N 120.112 120.112 106.176 13.936 RESID 10 (G): C 175.031 175.031 175.774 -0.743 RESID 10 (G): CA 47.696 47.696 46.344 1.352 RESID 10 (G): H 8.386 8.386 8.163 0.223 RESID 11 (A): N 123.234 123.234 124.929 -1.695 RESID 11 (A): HA 4.159 4.159 4.208 -0.049 RESID 11 (A): C 179.909 179.909 179.842 0.067 RESID 11 (A): CA 55.624 55.624 54.936 0.688 RESID 11 (A): CB 18.158 18.158 18.454 -0.296 RESID 11 (A): H 8.392 8.392 8.127 0.265 RESID 12 (V): N 117.423 117.423 116.144 1.279 RESID 12 (V): HA 3.539 3.539 3.705 -0.166 RESID 12 (V): C 176.877 176.877 177.723 -0.846 RESID 12 (V): CA 67.683 67.683 65.836 1.847 RESID 12 (V): CB 32.070 32.070 30.687 1.383 RESID 12 (V): H 7.932 7.932 7.797 0.135 RESID 13 (V): N 117.519 117.519 120.427 -2.908 RESID 13 (V): HA 3.499 3.499 3.613 -0.114 RESID 13 (V): C 177.998 177.998 178.080 -0.082 RESID 13 (V): CA 67.952 67.952 66.667 1.285 RESID 13 (V): CB 32.216 32.216 31.200 1.016 RESID 13 (V): H 7.679 7.679 7.895 -0.216 RESID 14 (G): N 122.695 122.695 106.703 15.992 RESID 14 (G): C 175.640 175.640 176.164 -0.524 RESID 14 (G): CA 47.493 47.493 47.225 0.268 RESID 14 (G): H 9.134 9.134 8.181 0.953 RESID 15 (G): N 128.047 128.047 110.753 17.294 RESID 15 (G): C 175.562 175.562 176.162 -0.600 RESID 15 (G): CA 47.876 47.876 46.550 1.326 RESID 15 (G): H 8.635 8.635 7.807 0.828 RESID 16 (L): N 121.900 121.900 120.287 1.613 RESID 16 (L): HA 4.096 4.096 4.426 -0.330 RESID 16 (L): C 179.090 179.090 179.016 0.074 RESID 16 (L): CA 58.910 58.910 57.694 1.216 RESID 16 (L): CB 42.543 42.543 41.205 1.338 RESID 16 (L): H 8.137 8.137 7.845 0.292 RESID 17 (G): N 122.360 122.360 107.401 14.959 RESID 17 (G): C 175.280 175.280 175.890 -0.610 RESID 17 (G): CA 48.659 48.659 47.107 1.552 RESID 17 (G): H 8.412 8.412 8.725 -0.313 RESID 18 (G): N 126.401 126.401 109.073 17.328 RESID 18 (G): C 175.418 175.418 174.880 0.538 RESID 18 (G): CA 48.225 48.225 46.468 1.757 RESID 18 (G): H 9.719 9.719 7.983 1.736 RESID 19 (Y): N 123.066 123.066 123.306 -0.240 RESID 19 (Y): HA 4.093 4.093 4.294 -0.201 RESID 19 (Y): C 179.066 179.066 177.408 1.658 RESID 19 (Y): CA 62.680 62.680 59.131 3.549 RESID 19 (Y): CB 39.781 39.781 38.577 1.204 RESID 19 (Y): H 8.690 8.690 7.713 0.977 RESID 20 (M): N 119.540 119.540 117.901 1.639 RESID 20 (M): HA 3.980 3.980 3.678 0.302 RESID 20 (M): C 178.549 178.549 178.271 0.278 RESID 20 (M): CA 59.630 59.630 59.266 0.364 RESID 20 (M): CB 32.807 32.807 31.788 1.019 RESID 20 (M): H 8.367 8.367 7.764 0.603 RESID 21 (L): N 119.740 119.740 119.275 0.465 RESID 21 (L): HA 4.111 4.111 4.137 -0.026 RESID 21 (L): C 178.592 178.592 179.757 -1.165 RESID 21 (L): CA 58.791 58.791 57.550 1.241 RESID 21 (L): CB 43.000 43.000 40.648 2.352 RESID 21 (L): H 8.329 8.329 7.960 0.369 RESID 22 (G): N 123.469 123.469 107.307 16.162 RESID 22 (G): C 174.857 174.857 176.331 -1.474 RESID 22 (G): CA 47.693 47.693 47.054 0.639 RESID 22 (G): H 9.027 9.027 7.754 1.273 RESID 23 (S): N 114.334 114.334 117.716 -3.382 RESID 23 (S): HA 3.975 3.975 4.341 -0.366 RESID 23 (S): C 175.751 175.751 176.613 -0.862 RESID 23 (S): CA 60.879 60.879 61.297 -0.418 RESID 23 (S): CB 63.977 63.977 63.339 0.638 RESID 23 (S): H 7.893 7.893 8.624 -0.731 RESID 24 (A): N 123.192 123.192 125.380 -2.188 RESID 24 (A): HA 4.175 4.175 4.097 0.078 RESID 24 (A): C 178.717 178.717 179.017 -0.300 RESID 24 (A): CA 54.613 54.613 54.683 -0.070 RESID 24 (A): CB 19.523 19.523 18.302 1.221 RESID 24 (A): H 7.579 7.579 8.425 -0.846 RESID 25 (M): N 115.187 115.187 115.894 -0.707 RESID 25 (M): HA 4.418 4.418 4.342 0.076 RESID 25 (M): C 176.479 176.479 177.983 -1.504 RESID 25 (M): CA 56.754 56.754 57.709 -0.955 RESID 25 (M): CB 28.852 28.852 33.178 -4.326 RESID 25 (M): H 7.905 7.905 7.619 0.286 RESID 26 (S): N 124.236 124.236 113.721 10.515 RESID 26 (S): HA 4.419 4.419 4.331 0.088 RESID 26 (S): C 173.350 173.350 174.651 -1.301 RESID 26 (S): CA 59.343 59.343 59.429 -0.086 RESID 26 (S): CB 62.573 62.573 63.662 -1.089 RESID 26 (S): H 7.710 7.710 7.541 0.169 N HA C CA CB H RESID 3 (M): 1.833 -0.151 -0.026 1.674 2.153 -0.085 RESID 4 (A): -1.532 -0.177 -0.775 1.167 0.821 0.658 RESID 5 (G): 14.358 ----- -1.339 1.841 ----- 0.490 RESID 6 (A): -0.595 0.166 -0.152 1.625 1.137 0.168 RESID 7 (A): -1.205 -0.210 -1.280 1.033 0.447 0.398 RESID 8 (A): -2.645 -0.046 -0.623 1.206 0.300 0.378 RESID 9 (A): -1.218 -0.265 -0.273 1.018 0.485 -0.119 RESID 10 (G): 13.936 ----- -0.743 1.352 ----- 0.223 RESID 11 (A): -1.695 -0.049 0.067 0.688 -0.296 0.265 RESID 12 (V): 1.279 -0.166 -0.846 1.847 1.383 0.135 RESID 13 (V): -2.908 -0.114 -0.082 1.285 1.016 -0.216 RESID 14 (G): 15.992 ----- -0.524 0.268 ----- 0.953 RESID 15 (G): 17.294 ----- -0.600 1.326 ----- 0.828 RESID 16 (L): 1.613 -0.330 0.074 1.216 1.338 0.292 RESID 17 (G): 14.959 ----- -0.610 1.552 ----- -0.313 RESID 18 (G): 17.328 ----- 0.538 1.757 ----- 1.736 RESID 19 (Y): -0.240 -0.201 1.658 3.549 1.204 0.977 RESID 20 (M): 1.639 0.302 0.278 0.364 1.019 0.603 RESID 21 (L): 0.465 -0.026 -1.165 1.241 2.352 0.369 RESID 22 (G): 16.162 ----- -1.474 0.639 ----- 1.273 RESID 23 (S): -3.382 -0.366 -0.862 -0.418 0.638 -0.731 RESID 24 (A): -2.188 0.078 -0.300 -0.070 1.221 -0.846 RESID 25 (M): -0.707 0.076 -1.504 -0.955 -4.326 0.286 RESID 26 (S): 10.515 0.088 -1.301 -0.086 -1.089 0.169 DATA CS_STAT_INFO N RMS: 8.903 ppm Count: 24 Average Difference: -4.544 +/- 7.820 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 31 Average Difference: 0.032 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 25 Average Difference: 0.443 +/- 0.762 ppm DATA CS_STAT_INFO CA RMS: 1.400 ppm Count: 25 Average Difference: -1.078 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 1.525 ppm Count: 18 Average Difference: -0.562 +/- 1.459 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 24 Average Difference: -0.329 +/- 0.584 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.313 4.313 4.540 -0.227 RESID 2 (H): C 177.032 177.032 176.232 0.800 RESID 2 (H): CA 59.353 59.353 56.866 2.487 RESID 2 (H): CB 30.556 30.556 29.757 0.799 RESID 3 (M): N 118.797 118.797 116.790 2.007 RESID 3 (M): HA 4.116 4.116 4.246 -0.130 RESID 3 (M): C 177.497 177.497 177.783 -0.286 RESID 3 (M): CA 59.361 59.361 57.821 1.540 RESID 3 (M): CB 33.826 33.826 31.593 2.233 RESID 3 (M): H 8.055 8.055 8.124 -0.069 RESID 4 (A): N 120.454 120.454 122.002 -1.548 RESID 4 (A): HA 3.965 3.965 4.155 -0.191 RESID 4 (A): C 178.892 178.892 179.696 -0.804 RESID 4 (A): CA 56.051 56.051 54.905 1.146 RESID 4 (A): CB 18.804 18.804 18.002 0.802 RESID 4 (A): H 8.279 8.279 7.646 0.633 RESID 5 (G): N 121.085 121.085 106.791 14.294 RESID 5 (G): C 174.212 174.212 175.577 -1.365 RESID 5 (G): CA 47.970 47.970 46.191 1.778 RESID 5 (G): H 8.478 8.478 8.065 0.413 RESID 6 (A): N 123.200 123.200 123.800 -0.600 RESID 6 (A): HA 4.245 4.245 4.043 0.202 RESID 6 (A): C 179.297 179.297 179.437 -0.140 RESID 6 (A): CA 56.301 56.301 54.645 1.656 RESID 6 (A): CB 19.467 19.467 18.266 1.201 RESID 6 (A): H 8.005 8.005 7.861 0.144 RESID 7 (A): N 119.489 119.489 120.690 -1.201 RESID 7 (A): HA 3.863 3.863 4.067 -0.204 RESID 7 (A): C 178.133 178.133 179.411 -1.278 RESID 7 (A): CA 55.720 55.720 54.682 1.038 RESID 7 (A): CB 18.785 18.785 18.338 0.447 RESID 7 (A): H 8.315 8.315 7.913 0.402 RESID 8 (A): N 118.612 118.612 121.262 -2.650 RESID 8 (A): HA 3.988 3.988 4.037 -0.049 RESID 8 (A): C 178.857 178.857 179.481 -0.624 RESID 8 (A): CA 56.089 56.089 54.888 1.201 RESID 8 (A): CB 18.637 18.637 18.346 0.291 RESID 8 (A): H 8.294 8.294 7.923 0.371 RESID 9 (A): N 118.968 118.968 120.184 -1.216 RESID 9 (A): HA 3.861 3.861 4.126 -0.265 RESID 9 (A): C 179.548 179.548 179.817 -0.269 RESID 9 (A): CA 55.890 55.890 54.871 1.019 RESID 9 (A): CB 18.986 18.986 18.497 0.489 RESID 9 (A): H 8.029 8.029 8.150 -0.121 RESID 10 (G): N 120.112 120.112 106.174 13.938 RESID 10 (G): C 175.031 175.031 175.773 -0.742 RESID 10 (G): CA 47.696 47.696 46.338 1.358 RESID 10 (G): H 8.386 8.386 8.154 0.232 RESID 11 (A): N 123.234 123.234 125.032 -1.798 RESID 11 (A): HA 4.159 4.159 4.177 -0.018 RESID 11 (A): C 179.909 179.909 179.782 0.127 RESID 11 (A): CA 55.624 55.624 54.857 0.767 RESID 11 (A): CB 18.158 18.158 18.486 -0.328 RESID 11 (A): H 8.392 8.392 8.096 0.296 RESID 12 (V): N 117.423 117.423 116.574 0.849 RESID 12 (V): HA 3.539 3.539 3.726 -0.187 RESID 12 (V): C 176.877 176.877 177.797 -0.920 RESID 12 (V): CA 67.683 67.683 65.340 2.343 RESID 12 (V): CB 32.070 32.070 30.958 1.112 RESID 12 (V): H 7.932 7.932 7.731 0.201 RESID 13 (V): N 117.519 117.519 120.376 -2.857 RESID 13 (V): HA 3.499 3.499 3.678 -0.179 RESID 13 (V): C 177.998 177.998 178.082 -0.084 RESID 13 (V): CA 67.952 67.952 66.542 1.410 RESID 13 (V): CB 32.216 32.216 30.983 1.233 RESID 13 (V): H 7.679 7.679 7.866 -0.187 RESID 14 (G): N 122.695 122.695 106.823 15.872 RESID 14 (G): C 175.640 175.640 176.275 -0.635 RESID 14 (G): CA 47.493 47.493 47.270 0.223 RESID 14 (G): H 9.134 9.134 8.215 0.919 RESID 15 (G): N 128.047 128.047 110.750 17.297 RESID 15 (G): C 175.562 175.562 176.160 -0.598 RESID 15 (G): CA 47.876 47.876 46.547 1.329 RESID 15 (G): H 8.635 8.635 7.807 0.828 RESID 16 (L): N 121.900 121.900 120.289 1.611 RESID 16 (L): HA 4.096 4.096 4.425 -0.329 RESID 16 (L): C 179.090 179.090 179.016 0.074 RESID 16 (L): CA 58.910 58.910 57.693 1.217 RESID 16 (L): CB 42.543 42.543 41.204 1.339 RESID 16 (L): H 8.137 8.137 7.843 0.294 RESID 17 (G): N 122.360 122.360 107.402 14.958 RESID 17 (G): C 175.280 175.280 175.888 -0.608 RESID 17 (G): CA 48.659 48.659 47.108 1.551 RESID 17 (G): H 8.412 8.412 8.724 -0.312 RESID 18 (G): N 126.401 126.401 109.071 17.330 RESID 18 (G): C 175.418 175.418 174.881 0.537 RESID 18 (G): CA 48.225 48.225 46.469 1.756 RESID 18 (G): H 9.719 9.719 7.981 1.738 RESID 19 (Y): N 123.066 123.066 123.303 -0.237 RESID 19 (Y): HA 4.093 4.093 4.293 -0.200 RESID 19 (Y): C 179.066 179.066 177.409 1.657 RESID 19 (Y): CA 62.680 62.680 59.129 3.551 RESID 19 (Y): CB 39.781 39.781 38.576 1.205 RESID 19 (Y): H 8.690 8.690 7.712 0.978 RESID 20 (M): N 119.540 119.540 117.936 1.604 RESID 20 (M): HA 3.980 3.980 3.665 0.315 RESID 20 (M): C 178.549 178.549 178.363 0.186 RESID 20 (M): CA 59.630 59.630 59.320 0.310 RESID 20 (M): CB 32.807 32.807 31.670 1.137 RESID 20 (M): H 8.367 8.367 7.820 0.547 RESID 21 (L): N 119.740 119.740 119.490 0.250 RESID 21 (L): HA 4.111 4.111 4.077 0.034 RESID 21 (L): C 178.592 178.592 179.442 -0.850 RESID 21 (L): CA 58.791 58.791 57.931 0.860 RESID 21 (L): CB 43.000 43.000 41.152 1.848 RESID 21 (L): H 8.329 8.329 7.947 0.382 RESID 22 (G): N 123.469 123.469 107.292 16.177 RESID 22 (G): C 174.857 174.857 176.442 -1.585 RESID 22 (G): CA 47.693 47.693 47.261 0.432 RESID 22 (G): H 9.027 9.027 7.692 1.335 RESID 23 (S): N 114.334 114.334 118.395 -4.061 RESID 23 (S): HA 3.975 3.975 4.472 -0.497 RESID 23 (S): C 175.751 175.751 176.581 -0.830 RESID 23 (S): CA 60.879 60.879 61.013 -0.134 RESID 23 (S): CB 63.977 63.977 63.286 0.691 RESID 23 (S): H 7.893 7.893 8.631 -0.738 RESID 24 (A): N 123.192 123.192 124.136 -0.944 RESID 24 (A): HA 4.175 4.175 4.055 0.120 RESID 24 (A): C 178.717 178.717 178.971 -0.254 RESID 24 (A): CA 54.613 54.613 54.924 -0.311 RESID 24 (A): CB 19.523 19.523 18.501 1.022 RESID 24 (A): H 7.579 7.579 8.578 -0.999 RESID 25 (M): N 115.187 115.187 117.632 -2.445 RESID 25 (M): HA 4.418 4.418 4.262 0.156 RESID 25 (M): C 176.479 176.479 178.111 -1.632 RESID 25 (M): CA 56.754 56.754 57.472 -0.718 RESID 25 (M): CB 28.852 28.852 33.093 -4.241 RESID 25 (M): H 7.905 7.905 7.891 0.014 RESID 26 (S): N 124.236 124.236 114.066 10.170 RESID 26 (S): HA 4.419 4.419 4.342 0.077 RESID 26 (S): C 173.350 173.350 175.532 -2.182 RESID 26 (S): CA 59.343 59.343 59.291 0.052 RESID 26 (S): CB 62.573 62.573 63.637 -1.064 RESID 26 (S): H 7.710 7.710 7.644 0.066 N HA C CA CB H RESID 3 (M): 2.007 -0.130 -0.286 1.540 2.233 -0.069 RESID 4 (A): -1.548 -0.191 -0.804 1.146 0.802 0.633 RESID 5 (G): 14.294 ----- -1.365 1.778 ----- 0.413 RESID 6 (A): -0.600 0.202 -0.140 1.656 1.201 0.144 RESID 7 (A): -1.201 -0.204 -1.278 1.038 0.447 0.402 RESID 8 (A): -2.650 -0.049 -0.624 1.201 0.291 0.371 RESID 9 (A): -1.216 -0.265 -0.269 1.019 0.489 -0.121 RESID 10 (G): 13.938 ----- -0.742 1.358 ----- 0.232 RESID 11 (A): -1.798 -0.018 0.127 0.767 -0.328 0.296 RESID 12 (V): 0.849 -0.187 -0.920 2.343 1.112 0.201 RESID 13 (V): -2.857 -0.179 -0.084 1.410 1.233 -0.187 RESID 14 (G): 15.872 ----- -0.635 0.223 ----- 0.919 RESID 15 (G): 17.297 ----- -0.598 1.329 ----- 0.828 RESID 16 (L): 1.611 -0.329 0.074 1.217 1.339 0.294 RESID 17 (G): 14.958 ----- -0.608 1.551 ----- -0.312 RESID 18 (G): 17.330 ----- 0.537 1.756 ----- 1.738 RESID 19 (Y): -0.237 -0.200 1.657 3.551 1.205 0.978 RESID 20 (M): 1.604 0.315 0.186 0.310 1.137 0.547 RESID 21 (L): 0.250 0.034 -0.850 0.860 1.848 0.382 RESID 22 (G): 16.177 ----- -1.585 0.432 ----- 1.335 RESID 23 (S): -4.061 -0.497 -0.830 -0.134 0.691 -0.738 RESID 24 (A): -0.944 0.120 -0.254 -0.311 1.022 -0.999 RESID 25 (M): -2.445 0.156 -1.632 -0.718 -4.241 0.014 RESID 26 (S): 10.170 0.077 -2.182 0.052 -1.064 0.066 DATA CS_STAT_INFO N RMS: 8.889 ppm Count: 24 Average Difference: -4.450 +/- 7.861 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 31 Average Difference: 0.033 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 25 Average Difference: 0.492 +/- 0.825 ppm DATA CS_STAT_INFO CA RMS: 1.446 ppm Count: 25 Average Difference: -1.114 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 1.485 ppm Count: 18 Average Difference: -0.568 +/- 1.412 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 24 Average Difference: -0.307 +/- 0.602 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.313 4.313 4.575 -0.262 RESID 2 (H): C 177.032 177.032 176.338 0.694 RESID 2 (H): CA 59.353 59.353 57.015 2.338 RESID 2 (H): CB 30.556 30.556 29.543 1.013 RESID 3 (M): N 118.797 118.797 116.800 1.997 RESID 3 (M): HA 4.116 4.116 4.268 -0.152 RESID 3 (M): C 177.497 177.497 177.770 -0.273 RESID 3 (M): CA 59.361 59.361 57.826 1.535 RESID 3 (M): CB 33.826 33.826 31.619 2.207 RESID 3 (M): H 8.055 8.055 8.121 -0.066 RESID 4 (A): N 120.454 120.454 122.000 -1.546 RESID 4 (A): HA 3.965 3.965 4.147 -0.182 RESID 4 (A): C 178.892 178.892 179.678 -0.786 RESID 4 (A): CA 56.051 56.051 54.890 1.161 RESID 4 (A): CB 18.804 18.804 17.983 0.821 RESID 4 (A): H 8.279 8.279 7.630 0.649 RESID 5 (G): N 121.085 121.085 106.741 14.344 RESID 5 (G): C 174.212 174.212 175.568 -1.356 RESID 5 (G): CA 47.970 47.970 46.131 1.839 RESID 5 (G): H 8.478 8.478 8.004 0.474 RESID 6 (A): N 123.200 123.200 123.840 -0.640 RESID 6 (A): HA 4.245 4.245 4.089 0.156 RESID 6 (A): C 179.297 179.297 179.460 -0.163 RESID 6 (A): CA 56.301 56.301 54.693 1.608 RESID 6 (A): CB 19.467 19.467 18.348 1.119 RESID 6 (A): H 8.005 8.005 7.911 0.094 RESID 7 (A): N 119.489 119.489 120.708 -1.219 RESID 7 (A): HA 3.863 3.863 4.075 -0.212 RESID 7 (A): C 178.133 178.133 179.416 -1.283 RESID 7 (A): CA 55.720 55.720 54.691 1.029 RESID 7 (A): CB 18.785 18.785 18.343 0.442 RESID 7 (A): H 8.315 8.315 7.929 0.386 RESID 8 (A): N 118.612 118.612 121.257 -2.645 RESID 8 (A): HA 3.988 3.988 4.035 -0.047 RESID 8 (A): C 178.857 178.857 179.479 -0.622 RESID 8 (A): CA 56.089 56.089 54.884 1.205 RESID 8 (A): CB 18.637 18.637 18.338 0.299 RESID 8 (A): H 8.294 8.294 7.919 0.375 RESID 9 (A): N 118.968 118.968 120.181 -1.213 RESID 9 (A): HA 3.861 3.861 4.125 -0.264 RESID 9 (A): C 179.548 179.548 179.819 -0.271 RESID 9 (A): CA 55.890 55.890 54.870 1.020 RESID 9 (A): CB 18.986 18.986 18.497 0.489 RESID 9 (A): H 8.029 8.029 8.149 -0.120 RESID 10 (G): N 120.112 120.112 106.176 13.936 RESID 10 (G): C 175.031 175.031 175.775 -0.744 RESID 10 (G): CA 47.696 47.696 46.342 1.355 RESID 10 (G): H 8.386 8.386 8.160 0.226 RESID 11 (A): N 123.234 123.234 125.036 -1.802 RESID 11 (A): HA 4.159 4.159 4.178 -0.019 RESID 11 (A): C 179.909 179.909 179.782 0.127 RESID 11 (A): CA 55.624 55.624 54.860 0.764 RESID 11 (A): CB 18.158 18.158 18.486 -0.328 RESID 11 (A): H 8.392 8.392 8.097 0.295 RESID 12 (V): N 117.423 117.423 116.610 0.813 RESID 12 (V): HA 3.539 3.539 3.742 -0.203 RESID 12 (V): C 176.877 176.877 177.707 -0.830 RESID 12 (V): CA 67.683 67.683 65.412 2.271 RESID 12 (V): CB 32.070 32.070 31.042 1.028 RESID 12 (V): H 7.932 7.932 7.746 0.186 RESID 13 (V): N 117.519 117.519 119.734 -2.215 RESID 13 (V): HA 3.499 3.499 3.630 -0.131 RESID 13 (V): C 177.998 177.998 178.147 -0.149 RESID 13 (V): CA 67.952 67.952 66.728 1.224 RESID 13 (V): CB 32.216 32.216 30.861 1.355 RESID 13 (V): H 7.679 7.679 7.859 -0.180 RESID 14 (G): N 122.695 122.695 106.938 15.757 RESID 14 (G): C 175.640 175.640 176.220 -0.580 RESID 14 (G): CA 47.493 47.493 47.246 0.247 RESID 14 (G): H 9.134 9.134 8.262 0.872 RESID 15 (G): N 128.047 128.047 110.752 17.295 RESID 15 (G): C 175.562 175.562 176.162 -0.600 RESID 15 (G): CA 47.876 47.876 46.547 1.329 RESID 15 (G): H 8.635 8.635 7.808 0.827 RESID 16 (L): N 121.900 121.900 120.295 1.605 RESID 16 (L): HA 4.096 4.096 4.424 -0.328 RESID 16 (L): C 179.090 179.090 179.018 0.072 RESID 16 (L): CA 58.910 58.910 57.695 1.215 RESID 16 (L): CB 42.543 42.543 41.203 1.340 RESID 16 (L): H 8.137 8.137 7.842 0.295 RESID 17 (G): N 122.360 122.360 107.399 14.961 RESID 17 (G): C 175.280 175.280 175.889 -0.609 RESID 17 (G): CA 48.659 48.659 47.110 1.549 RESID 17 (G): H 8.412 8.412 8.725 -0.313 RESID 18 (G): N 126.401 126.401 109.068 17.333 RESID 18 (G): C 175.418 175.418 174.880 0.538 RESID 18 (G): CA 48.225 48.225 46.469 1.756 RESID 18 (G): H 9.719 9.719 7.982 1.737 RESID 19 (Y): N 123.066 123.066 123.306 -0.240 RESID 19 (Y): HA 4.093 4.093 4.294 -0.201 RESID 19 (Y): C 179.066 179.066 177.408 1.658 RESID 19 (Y): CA 62.680 62.680 59.130 3.550 RESID 19 (Y): CB 39.781 39.781 38.576 1.205 RESID 19 (Y): H 8.690 8.690 7.713 0.977 RESID 20 (M): N 119.540 119.540 117.777 1.763 RESID 20 (M): HA 3.980 3.980 3.673 0.307 RESID 20 (M): C 178.549 178.549 178.307 0.242 RESID 20 (M): CA 59.630 59.630 59.400 0.230 RESID 20 (M): CB 32.807 32.807 31.699 1.108 RESID 20 (M): H 8.367 8.367 7.732 0.635 RESID 21 (L): N 119.740 119.740 119.452 0.288 RESID 21 (L): HA 4.111 4.111 4.053 0.058 RESID 21 (L): C 178.592 178.592 179.398 -0.806 RESID 21 (L): CA 58.791 58.791 58.204 0.587 RESID 21 (L): CB 43.000 43.000 41.444 1.556 RESID 21 (L): H 8.329 8.329 7.947 0.382 RESID 22 (G): N 123.469 123.469 106.716 16.753 RESID 22 (G): C 174.857 174.857 176.029 -1.172 RESID 22 (G): CA 47.693 47.693 47.164 0.528 RESID 22 (G): H 9.027 9.027 7.677 1.350 RESID 23 (S): N 114.334 114.334 117.336 -3.002 RESID 23 (S): HA 3.975 3.975 4.308 -0.333 RESID 23 (S): C 175.751 175.751 176.593 -0.842 RESID 23 (S): CA 60.879 60.879 60.859 0.020 RESID 23 (S): CB 63.977 63.977 63.262 0.715 RESID 23 (S): H 7.893 7.893 8.604 -0.711 RESID 24 (A): N 123.192 123.192 124.987 -1.795 RESID 24 (A): HA 4.175 4.175 4.100 0.075 RESID 24 (A): C 178.717 178.717 179.290 -0.573 RESID 24 (A): CA 54.613 54.613 54.753 -0.140 RESID 24 (A): CB 19.523 19.523 18.402 1.121 RESID 24 (A): H 7.579 7.579 8.542 -0.963 RESID 25 (M): N 115.187 115.187 116.981 -1.794 RESID 25 (M): HA 4.418 4.418 4.267 0.151 RESID 25 (M): C 176.479 176.479 178.064 -1.585 RESID 25 (M): CA 56.754 56.754 57.647 -0.893 RESID 25 (M): CB 28.852 28.852 33.168 -4.316 RESID 25 (M): H 7.905 7.905 7.865 0.040 RESID 26 (S): N 124.236 124.236 114.281 9.955 RESID 26 (S): HA 4.419 4.419 4.399 0.020 RESID 26 (S): C 173.350 173.350 174.725 -1.375 RESID 26 (S): CA 59.343 59.343 60.218 -0.875 RESID 26 (S): CB 62.573 62.573 63.613 -1.040 RESID 26 (S): H 7.710 7.710 7.591 0.119 N HA C CA CB H RESID 3 (M): 1.997 -0.152 -0.273 1.535 2.207 -0.066 RESID 4 (A): -1.546 -0.182 -0.786 1.161 0.821 0.649 RESID 5 (G): 14.344 ----- -1.356 1.839 ----- 0.474 RESID 6 (A): -0.640 0.156 -0.163 1.608 1.119 0.094 RESID 7 (A): -1.219 -0.212 -1.283 1.029 0.442 0.386 RESID 8 (A): -2.645 -0.047 -0.622 1.205 0.299 0.375 RESID 9 (A): -1.213 -0.264 -0.271 1.020 0.489 -0.120 RESID 10 (G): 13.936 ----- -0.744 1.355 ----- 0.226 RESID 11 (A): -1.802 -0.019 0.127 0.764 -0.328 0.295 RESID 12 (V): 0.813 -0.203 -0.830 2.271 1.028 0.186 RESID 13 (V): -2.215 -0.131 -0.149 1.224 1.355 -0.180 RESID 14 (G): 15.757 ----- -0.580 0.247 ----- 0.872 RESID 15 (G): 17.295 ----- -0.600 1.329 ----- 0.827 RESID 16 (L): 1.605 -0.328 0.072 1.215 1.340 0.295 RESID 17 (G): 14.961 ----- -0.609 1.549 ----- -0.313 RESID 18 (G): 17.333 ----- 0.538 1.756 ----- 1.737 RESID 19 (Y): -0.240 -0.201 1.658 3.550 1.205 0.977 RESID 20 (M): 1.763 0.307 0.242 0.230 1.108 0.635 RESID 21 (L): 0.288 0.058 -0.806 0.587 1.556 0.382 RESID 22 (G): 16.753 ----- -1.172 0.528 ----- 1.350 RESID 23 (S): -3.002 -0.333 -0.842 0.020 0.715 -0.711 RESID 24 (A): -1.795 0.075 -0.573 -0.140 1.121 -0.963 RESID 25 (M): -1.794 0.151 -1.585 -0.893 -4.316 0.040 RESID 26 (S): 9.955 0.020 -1.375 -0.875 -1.040 0.119 DATA CS_STAT_INFO N RMS: 8.893 ppm Count: 24 Average Difference: -4.529 +/- 7.819 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 31 Average Difference: 0.027 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.850 ppm Count: 25 Average Difference: 0.452 +/- 0.735 ppm DATA CS_STAT_INFO CA RMS: 1.434 ppm Count: 25 Average Difference: -1.058 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 1.485 ppm Count: 18 Average Difference: -0.563 +/- 1.415 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 24 Average Difference: -0.315 +/- 0.597 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.313 4.313 4.507 -0.194 RESID 2 (H): C 177.032 177.032 176.158 0.874 RESID 2 (H): CA 59.353 59.353 56.957 2.396 RESID 2 (H): CB 30.556 30.556 29.582 0.974 RESID 3 (M): N 118.797 118.797 116.843 1.954 RESID 3 (M): HA 4.116 4.116 4.289 -0.173 RESID 3 (M): C 177.497 177.497 177.759 -0.262 RESID 3 (M): CA 59.361 59.361 57.807 1.554 RESID 3 (M): CB 33.826 33.826 31.645 2.181 RESID 3 (M): H 8.055 8.055 8.120 -0.065 RESID 4 (A): N 120.454 120.454 121.997 -1.543 RESID 4 (A): HA 3.965 3.965 4.147 -0.182 RESID 4 (A): C 178.892 178.892 179.672 -0.780 RESID 4 (A): CA 56.051 56.051 54.880 1.171 RESID 4 (A): CB 18.804 18.804 17.977 0.827 RESID 4 (A): H 8.279 8.279 7.624 0.655 RESID 5 (G): N 121.085 121.085 106.730 14.355 RESID 5 (G): C 174.212 174.212 175.592 -1.380 RESID 5 (G): CA 47.970 47.970 46.120 1.850 RESID 5 (G): H 8.478 8.478 7.980 0.498 RESID 6 (A): N 123.200 123.200 123.897 -0.697 RESID 6 (A): HA 4.245 4.245 4.143 0.102 RESID 6 (A): C 179.297 179.297 179.487 -0.190 RESID 6 (A): CA 56.301 56.301 54.749 1.552 RESID 6 (A): CB 19.467 19.467 18.420 1.047 RESID 6 (A): H 8.005 8.005 7.981 0.024 RESID 7 (A): N 119.489 119.489 120.729 -1.240 RESID 7 (A): HA 3.863 3.863 4.087 -0.224 RESID 7 (A): C 178.133 178.133 179.425 -1.292 RESID 7 (A): CA 55.720 55.720 54.703 1.017 RESID 7 (A): CB 18.785 18.785 18.351 0.434 RESID 7 (A): H 8.315 8.315 7.950 0.365 RESID 8 (A): N 118.612 118.612 121.261 -2.649 RESID 8 (A): HA 3.988 3.988 4.038 -0.050 RESID 8 (A): C 178.857 178.857 179.484 -0.627 RESID 8 (A): CA 56.089 56.089 54.887 1.202 RESID 8 (A): CB 18.637 18.637 18.339 0.298 RESID 8 (A): H 8.294 8.294 7.926 0.368 RESID 9 (A): N 118.968 118.968 120.193 -1.225 RESID 9 (A): HA 3.861 3.861 4.129 -0.268 RESID 9 (A): C 179.548 179.548 179.826 -0.278 RESID 9 (A): CA 55.890 55.890 54.879 1.011 RESID 9 (A): CB 18.986 18.986 18.506 0.480 RESID 9 (A): H 8.029 8.029 8.157 -0.128 RESID 10 (G): N 120.112 120.112 106.182 13.930 RESID 10 (G): C 175.031 175.031 175.780 -0.749 RESID 10 (G): CA 47.696 47.696 46.350 1.345 RESID 10 (G): H 8.386 8.386 8.173 0.213 RESID 11 (A): N 123.234 123.234 125.040 -1.806 RESID 11 (A): HA 4.159 4.159 4.182 -0.023 RESID 11 (A): C 179.909 179.909 179.785 0.124 RESID 11 (A): CA 55.624 55.624 54.864 0.760 RESID 11 (A): CB 18.158 18.158 18.490 -0.332 RESID 11 (A): H 8.392 8.392 8.102 0.290 RESID 12 (V): N 117.423 117.423 116.619 0.804 RESID 12 (V): HA 3.539 3.539 3.747 -0.208 RESID 12 (V): C 176.877 176.877 177.723 -0.846 RESID 12 (V): CA 67.683 67.683 65.424 2.259 RESID 12 (V): CB 32.070 32.070 31.041 1.029 RESID 12 (V): H 7.932 7.932 7.750 0.182 RESID 13 (V): N 117.519 117.519 119.735 -2.216 RESID 13 (V): HA 3.499 3.499 3.638 -0.139 RESID 13 (V): C 177.998 177.998 178.163 -0.165 RESID 13 (V): CA 67.952 67.952 66.683 1.269 RESID 13 (V): CB 32.216 32.216 30.825 1.391 RESID 13 (V): H 7.679 7.679 7.866 -0.187 RESID 14 (G): N 122.695 122.695 106.964 15.731 RESID 14 (G): C 175.640 175.640 176.233 -0.593 RESID 14 (G): CA 47.493 47.493 47.253 0.240 RESID 14 (G): H 9.134 9.134 8.272 0.862 RESID 15 (G): N 128.047 128.047 110.757 17.290 RESID 15 (G): C 175.562 175.562 176.165 -0.603 RESID 15 (G): CA 47.876 47.876 46.551 1.325 RESID 15 (G): H 8.635 8.635 7.810 0.825 RESID 16 (L): N 121.900 121.900 120.297 1.603 RESID 16 (L): HA 4.096 4.096 4.424 -0.328 RESID 16 (L): C 179.090 179.090 179.018 0.072 RESID 16 (L): CA 58.910 58.910 57.696 1.214 RESID 16 (L): CB 42.543 42.543 41.204 1.339 RESID 16 (L): H 8.137 8.137 7.845 0.292 RESID 17 (G): N 122.360 122.360 107.400 14.960 RESID 17 (G): C 175.280 175.280 175.891 -0.611 RESID 17 (G): CA 48.659 48.659 47.109 1.550 RESID 17 (G): H 8.412 8.412 8.727 -0.315 RESID 18 (G): N 126.401 126.401 109.072 17.329 RESID 18 (G): C 175.418 175.418 174.881 0.537 RESID 18 (G): CA 48.225 48.225 46.472 1.753 RESID 18 (G): H 9.719 9.719 7.985 1.734 RESID 19 (Y): N 123.066 123.066 123.305 -0.239 RESID 19 (Y): HA 4.093 4.093 4.294 -0.201 RESID 19 (Y): C 179.066 179.066 177.410 1.656 RESID 19 (Y): CA 62.680 62.680 59.131 3.549 RESID 19 (Y): CB 39.781 39.781 38.576 1.205 RESID 19 (Y): H 8.690 8.690 7.714 0.976 RESID 20 (M): N 119.540 119.540 117.754 1.786 RESID 20 (M): HA 3.980 3.980 3.673 0.307 RESID 20 (M): C 178.549 178.549 178.278 0.271 RESID 20 (M): CA 59.630 59.630 59.366 0.264 RESID 20 (M): CB 32.807 32.807 31.708 1.099 RESID 20 (M): H 8.367 8.367 7.738 0.629 RESID 21 (L): N 119.740 119.740 119.483 0.257 RESID 21 (L): HA 4.111 4.111 4.077 0.034 RESID 21 (L): C 178.592 178.592 179.437 -0.845 RESID 21 (L): CA 58.791 58.791 57.977 0.814 RESID 21 (L): CB 43.000 43.000 41.183 1.817 RESID 21 (L): H 8.329 8.329 7.949 0.380 RESID 22 (G): N 123.469 123.469 106.708 16.761 RESID 22 (G): C 174.857 174.857 176.191 -1.334 RESID 22 (G): CA 47.693 47.693 47.178 0.515 RESID 22 (G): H 9.027 9.027 7.706 1.321 RESID 23 (S): N 114.334 114.334 117.921 -3.587 RESID 23 (S): HA 3.975 3.975 4.275 -0.300 RESID 23 (S): C 175.751 175.751 176.470 -0.719 RESID 23 (S): CA 60.879 60.879 61.272 -0.393 RESID 23 (S): CB 63.977 63.977 63.265 0.712 RESID 23 (S): H 7.893 7.893 8.623 -0.730 RESID 24 (A): N 123.192 123.192 125.355 -2.163 RESID 24 (A): HA 4.175 4.175 4.097 0.078 RESID 24 (A): C 178.717 178.717 179.024 -0.307 RESID 24 (A): CA 54.613 54.613 54.690 -0.077 RESID 24 (A): CB 19.523 19.523 18.300 1.223 RESID 24 (A): H 7.579 7.579 8.429 -0.850 RESID 25 (M): N 115.187 115.187 116.176 -0.989 RESID 25 (M): HA 4.418 4.418 4.341 0.077 RESID 25 (M): C 176.479 176.479 178.493 -2.014 RESID 25 (M): CA 56.754 56.754 57.949 -1.195 RESID 25 (M): CB 28.852 28.852 33.236 -4.384 RESID 25 (M): H 7.905 7.905 7.688 0.217 RESID 26 (S): N 124.236 124.236 114.640 9.596 RESID 26 (S): HA 4.419 4.419 4.296 0.123 RESID 26 (S): C 173.350 173.350 174.456 -1.106 RESID 26 (S): CA 59.343 59.343 59.997 -0.654 RESID 26 (S): CB 62.573 62.573 63.524 -0.951 RESID 26 (S): H 7.710 7.710 7.588 0.122 N HA C CA CB H RESID 3 (M): 1.954 -0.173 -0.262 1.554 2.181 -0.065 RESID 4 (A): -1.543 -0.182 -0.780 1.171 0.827 0.655 RESID 5 (G): 14.355 ----- -1.380 1.850 ----- 0.498 RESID 6 (A): -0.697 0.102 -0.190 1.552 1.047 0.024 RESID 7 (A): -1.240 -0.224 -1.292 1.017 0.434 0.365 RESID 8 (A): -2.649 -0.050 -0.627 1.202 0.298 0.368 RESID 9 (A): -1.225 -0.268 -0.278 1.011 0.480 -0.128 RESID 10 (G): 13.930 ----- -0.749 1.345 ----- 0.213 RESID 11 (A): -1.806 -0.023 0.124 0.760 -0.332 0.290 RESID 12 (V): 0.804 -0.208 -0.846 2.259 1.029 0.182 RESID 13 (V): -2.216 -0.139 -0.165 1.269 1.391 -0.187 RESID 14 (G): 15.731 ----- -0.593 0.240 ----- 0.862 RESID 15 (G): 17.290 ----- -0.603 1.325 ----- 0.825 RESID 16 (L): 1.603 -0.328 0.072 1.214 1.339 0.292 RESID 17 (G): 14.960 ----- -0.611 1.550 ----- -0.315 RESID 18 (G): 17.329 ----- 0.537 1.753 ----- 1.734 RESID 19 (Y): -0.239 -0.201 1.656 3.549 1.205 0.976 RESID 20 (M): 1.786 0.307 0.271 0.264 1.099 0.629 RESID 21 (L): 0.257 0.034 -0.845 0.814 1.817 0.380 RESID 22 (G): 16.761 ----- -1.334 0.515 ----- 1.321 RESID 23 (S): -3.587 -0.300 -0.719 -0.393 0.712 -0.730 RESID 24 (A): -2.163 0.078 -0.307 -0.077 1.223 -0.850 RESID 25 (M): -0.989 0.077 -2.014 -1.195 -4.384 0.217 RESID 26 (S): 9.596 0.123 -1.106 -0.654 -0.951 0.122 DATA CS_STAT_INFO N RMS: 8.883 ppm Count: 24 Average Difference: -4.500 +/- 7.823 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 31 Average Difference: 0.027 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.881 ppm Count: 25 Average Difference: 0.447 +/- 0.776 ppm DATA CS_STAT_INFO CA RMS: 1.447 ppm Count: 25 Average Difference: -1.052 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.509 ppm Count: 18 Average Difference: -0.577 +/- 1.434 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 24 Average Difference: -0.320 +/- 0.585 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.313 4.313 4.576 -0.263 RESID 2 (H): C 177.032 177.032 176.370 0.662 RESID 2 (H): CA 59.353 59.353 57.308 2.045 RESID 2 (H): CB 30.556 30.556 29.589 0.967 RESID 3 (M): N 118.797 118.797 116.793 2.004 RESID 3 (M): HA 4.116 4.116 4.270 -0.154 RESID 3 (M): C 177.497 177.497 177.760 -0.263 RESID 3 (M): CA 59.361 59.361 57.798 1.563 RESID 3 (M): CB 33.826 33.826 31.634 2.192 RESID 3 (M): H 8.055 8.055 8.191 -0.136 RESID 4 (A): N 120.454 120.454 121.980 -1.526 RESID 4 (A): HA 3.965 3.965 4.140 -0.175 RESID 4 (A): C 178.892 178.892 179.663 -0.771 RESID 4 (A): CA 56.051 56.051 54.880 1.171 RESID 4 (A): CB 18.804 18.804 17.968 0.836 RESID 4 (A): H 8.279 8.279 7.613 0.666 RESID 5 (G): N 121.085 121.085 106.718 14.367 RESID 5 (G): C 174.212 174.212 175.554 -1.342 RESID 5 (G): CA 47.970 47.970 46.109 1.861 RESID 5 (G): H 8.478 8.478 7.967 0.511 RESID 6 (A): N 123.200 123.200 123.815 -0.615 RESID 6 (A): HA 4.245 4.245 4.113 0.132 RESID 6 (A): C 179.297 179.297 179.466 -0.169 RESID 6 (A): CA 56.301 56.301 54.710 1.591 RESID 6 (A): CB 19.467 19.467 18.382 1.085 RESID 6 (A): H 8.005 8.005 7.864 0.141 RESID 7 (A): N 119.489 119.489 120.706 -1.217 RESID 7 (A): HA 3.863 3.863 4.080 -0.217 RESID 7 (A): C 178.133 178.133 179.417 -1.284 RESID 7 (A): CA 55.720 55.720 54.694 1.026 RESID 7 (A): CB 18.785 18.785 18.343 0.442 RESID 7 (A): H 8.315 8.315 7.926 0.389 RESID 8 (A): N 118.612 118.612 121.256 -2.644 RESID 8 (A): HA 3.988 3.988 4.035 -0.047 RESID 8 (A): C 178.857 178.857 179.480 -0.623 RESID 8 (A): CA 56.089 56.089 54.883 1.206 RESID 8 (A): CB 18.637 18.637 18.337 0.300 RESID 8 (A): H 8.294 8.294 7.918 0.376 RESID 9 (A): N 118.968 118.968 120.189 -1.221 RESID 9 (A): HA 3.861 3.861 4.128 -0.267 RESID 9 (A): C 179.548 179.548 179.824 -0.276 RESID 9 (A): CA 55.890 55.890 54.877 1.012 RESID 9 (A): CB 18.986 18.986 18.505 0.481 RESID 9 (A): H 8.029 8.029 8.152 -0.123 RESID 10 (G): N 120.112 120.112 106.179 13.933 RESID 10 (G): C 175.031 175.031 175.778 -0.747 RESID 10 (G): CA 47.696 47.696 46.348 1.348 RESID 10 (G): H 8.386 8.386 8.166 0.220 RESID 11 (A): N 123.234 123.234 125.163 -1.929 RESID 11 (A): HA 4.159 4.159 4.177 -0.018 RESID 11 (A): C 179.909 179.909 179.730 0.179 RESID 11 (A): CA 55.624 55.624 54.770 0.854 RESID 11 (A): CB 18.158 18.158 18.411 -0.253 RESID 11 (A): H 8.392 8.392 8.068 0.324 RESID 12 (V): N 117.423 117.423 115.774 1.649 RESID 12 (V): HA 3.539 3.539 3.603 -0.064 RESID 12 (V): C 176.877 176.877 177.742 -0.865 RESID 12 (V): CA 67.683 67.683 66.020 1.663 RESID 12 (V): CB 32.070 32.070 31.502 0.568 RESID 12 (V): H 7.932 7.932 7.719 0.213 RESID 13 (V): N 117.519 117.519 120.364 -2.845 RESID 13 (V): HA 3.499 3.499 3.620 -0.121 RESID 13 (V): C 177.998 177.998 178.048 -0.050 RESID 13 (V): CA 67.952 67.952 66.998 0.954 RESID 13 (V): CB 32.216 32.216 31.459 0.757 RESID 13 (V): H 7.679 7.679 7.854 -0.175 RESID 14 (G): N 122.695 122.695 106.685 16.010 RESID 14 (G): C 175.640 175.640 176.184 -0.544 RESID 14 (G): CA 47.493 47.493 47.228 0.265 RESID 14 (G): H 9.134 9.134 8.179 0.955 RESID 15 (G): N 128.047 128.047 110.755 17.292 RESID 15 (G): C 175.562 175.562 176.163 -0.601 RESID 15 (G): CA 47.876 47.876 46.550 1.326 RESID 15 (G): H 8.635 8.635 7.809 0.826 RESID 16 (L): N 121.900 121.900 120.291 1.609 RESID 16 (L): HA 4.096 4.096 4.426 -0.330 RESID 16 (L): C 179.090 179.090 179.017 0.073 RESID 16 (L): CA 58.910 58.910 57.694 1.216 RESID 16 (L): CB 42.543 42.543 41.205 1.338 RESID 16 (L): H 8.137 8.137 7.844 0.293 RESID 17 (G): N 122.360 122.360 107.405 14.955 RESID 17 (G): C 175.280 175.280 175.889 -0.609 RESID 17 (G): CA 48.659 48.659 47.110 1.549 RESID 17 (G): H 8.412 8.412 8.726 -0.314 RESID 18 (G): N 126.401 126.401 109.068 17.333 RESID 18 (G): C 175.418 175.418 174.881 0.537 RESID 18 (G): CA 48.225 48.225 46.470 1.755 RESID 18 (G): H 9.719 9.719 7.984 1.735 RESID 19 (Y): N 123.066 123.066 123.306 -0.240 RESID 19 (Y): HA 4.093 4.093 4.295 -0.202 RESID 19 (Y): C 179.066 179.066 177.409 1.657 RESID 19 (Y): CA 62.680 62.680 59.131 3.549 RESID 19 (Y): CB 39.781 39.781 38.577 1.204 RESID 19 (Y): H 8.690 8.690 7.714 0.976 RESID 20 (M): N 119.540 119.540 117.767 1.773 RESID 20 (M): HA 3.980 3.980 3.674 0.306 RESID 20 (M): C 178.549 178.549 178.299 0.250 RESID 20 (M): CA 59.630 59.630 59.392 0.239 RESID 20 (M): CB 32.807 32.807 31.704 1.103 RESID 20 (M): H 8.367 8.367 7.736 0.631 RESID 21 (L): N 119.740 119.740 119.468 0.272 RESID 21 (L): HA 4.111 4.111 4.059 0.052 RESID 21 (L): C 178.592 178.592 179.405 -0.813 RESID 21 (L): CA 58.791 58.791 58.202 0.589 RESID 21 (L): CB 43.000 43.000 41.383 1.617 RESID 21 (L): H 8.329 8.329 7.949 0.380 RESID 22 (G): N 123.469 123.469 106.676 16.793 RESID 22 (G): C 174.857 174.857 176.024 -1.167 RESID 22 (G): CA 47.693 47.693 47.155 0.538 RESID 22 (G): H 9.027 9.027 7.674 1.353 RESID 23 (S): N 114.334 114.334 117.342 -3.008 RESID 23 (S): HA 3.975 3.975 4.310 -0.335 RESID 23 (S): C 175.751 175.751 176.607 -0.856 RESID 23 (S): CA 60.879 60.879 60.760 0.119 RESID 23 (S): CB 63.977 63.977 63.255 0.722 RESID 23 (S): H 7.893 7.893 8.611 -0.718 RESID 24 (A): N 123.192 123.192 125.023 -1.831 RESID 24 (A): HA 4.175 4.175 4.081 0.094 RESID 24 (A): C 178.717 178.717 179.373 -0.656 RESID 24 (A): CA 54.613 54.613 55.001 -0.388 RESID 24 (A): CB 19.523 19.523 18.193 1.330 RESID 24 (A): H 7.579 7.579 8.521 -0.942 RESID 25 (M): N 115.187 115.187 116.224 -1.037 RESID 25 (M): HA 4.418 4.418 4.297 0.121 RESID 25 (M): C 176.479 176.479 178.107 -1.628 RESID 25 (M): CA 56.754 56.754 57.695 -0.941 RESID 25 (M): CB 28.852 28.852 32.889 -4.037 RESID 25 (M): H 7.905 7.905 7.849 0.056 RESID 26 (S): N 124.236 124.236 114.227 10.009 RESID 26 (S): HA 4.419 4.419 4.375 0.044 RESID 26 (S): C 173.350 173.350 174.188 -0.838 RESID 26 (S): CA 59.343 59.343 59.308 0.035 RESID 26 (S): CB 62.573 62.573 63.642 -1.069 RESID 26 (S): H 7.710 7.710 7.596 0.114 N HA C CA CB H RESID 3 (M): 2.004 -0.154 -0.263 1.563 2.192 -0.136 RESID 4 (A): -1.526 -0.175 -0.771 1.171 0.836 0.666 RESID 5 (G): 14.367 ----- -1.342 1.861 ----- 0.511 RESID 6 (A): -0.615 0.132 -0.169 1.591 1.085 0.141 RESID 7 (A): -1.217 -0.217 -1.284 1.026 0.442 0.389 RESID 8 (A): -2.644 -0.047 -0.623 1.206 0.300 0.376 RESID 9 (A): -1.221 -0.267 -0.276 1.012 0.481 -0.123 RESID 10 (G): 13.933 ----- -0.747 1.348 ----- 0.220 RESID 11 (A): -1.929 -0.018 0.179 0.854 -0.253 0.324 RESID 12 (V): 1.649 -0.064 -0.865 1.663 0.568 0.213 RESID 13 (V): -2.845 -0.121 -0.050 0.954 0.757 -0.175 RESID 14 (G): 16.010 ----- -0.544 0.265 ----- 0.955 RESID 15 (G): 17.292 ----- -0.601 1.326 ----- 0.826 RESID 16 (L): 1.609 -0.330 0.073 1.216 1.338 0.293 RESID 17 (G): 14.955 ----- -0.609 1.549 ----- -0.314 RESID 18 (G): 17.333 ----- 0.537 1.755 ----- 1.735 RESID 19 (Y): -0.240 -0.202 1.657 3.549 1.204 0.976 RESID 20 (M): 1.773 0.306 0.250 0.239 1.103 0.631 RESID 21 (L): 0.272 0.052 -0.813 0.589 1.617 0.380 RESID 22 (G): 16.793 ----- -1.167 0.538 ----- 1.353 RESID 23 (S): -3.008 -0.335 -0.856 0.119 0.722 -0.718 RESID 24 (A): -1.831 0.094 -0.656 -0.388 1.330 -0.942 RESID 25 (M): -1.037 0.121 -1.628 -0.941 -4.037 0.056 RESID 26 (S): 10.009 0.044 -0.838 0.035 -1.069 0.114 DATA CS_STAT_INFO N RMS: 8.927 ppm Count: 24 Average Difference: -4.579 +/- 7.829 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 31 Average Difference: 0.021 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.826 ppm Count: 25 Average Difference: 0.430 +/- 0.720 ppm DATA CS_STAT_INFO CA RMS: 1.369 ppm Count: 25 Average Difference: -1.046 +/- 0.902 ppm DATA CS_STAT_INFO CB RMS: 1.412 ppm Count: 18 Average Difference: -0.533 +/- 1.346 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 24 Average Difference: -0.323 +/- 0.601 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.313 4.313 4.594 -0.281 RESID 2 (H): C 177.032 177.032 176.364 0.668 RESID 2 (H): CA 59.353 59.353 57.187 2.166 RESID 2 (H): CB 30.556 30.556 28.615 1.941 RESID 3 (M): N 118.797 118.797 117.905 0.892 RESID 3 (M): HA 4.116 4.116 4.347 -0.231 RESID 3 (M): C 177.497 177.497 178.047 -0.550 RESID 3 (M): CA 59.361 59.361 57.804 1.557 RESID 3 (M): CB 33.826 33.826 31.380 2.446 RESID 3 (M): H 8.055 8.055 7.810 0.245 RESID 4 (A): N 120.454 120.454 122.044 -1.590 RESID 4 (A): HA 3.965 3.965 4.182 -0.217 RESID 4 (A): C 178.892 178.892 179.766 -0.874 RESID 4 (A): CA 56.051 56.051 54.934 1.117 RESID 4 (A): CB 18.804 18.804 18.011 0.793 RESID 4 (A): H 8.279 8.279 7.647 0.632 RESID 5 (G): N 121.085 121.085 106.922 14.163 RESID 5 (G): C 174.212 174.212 175.761 -1.549 RESID 5 (G): CA 47.970 47.970 46.320 1.650 RESID 5 (G): H 8.478 8.478 8.185 0.293 RESID 6 (A): N 123.200 123.200 124.088 -0.888 RESID 6 (A): HA 4.245 4.245 4.198 0.047 RESID 6 (A): C 179.297 179.297 179.541 -0.244 RESID 6 (A): CA 56.301 56.301 54.819 1.482 RESID 6 (A): CB 19.467 19.467 18.474 0.993 RESID 6 (A): H 8.005 8.005 8.228 -0.223 RESID 7 (A): N 119.489 119.489 120.784 -1.295 RESID 7 (A): HA 3.863 3.863 4.113 -0.250 RESID 7 (A): C 178.133 178.133 179.455 -1.322 RESID 7 (A): CA 55.720 55.720 54.732 0.988 RESID 7 (A): CB 18.785 18.785 18.382 0.403 RESID 7 (A): H 8.315 8.315 8.020 0.295 RESID 8 (A): N 118.612 118.612 121.305 -2.693 RESID 8 (A): HA 3.988 3.988 4.061 -0.073 RESID 8 (A): C 178.857 178.857 179.511 -0.654 RESID 8 (A): CA 56.089 56.089 54.918 1.171 RESID 8 (A): CB 18.637 18.637 18.374 0.263 RESID 8 (A): H 8.294 8.294 7.979 0.315 RESID 9 (A): N 118.968 118.968 120.225 -1.257 RESID 9 (A): HA 3.861 3.861 4.145 -0.284 RESID 9 (A): C 179.548 179.548 179.841 -0.293 RESID 9 (A): CA 55.890 55.890 54.900 0.990 RESID 9 (A): CB 18.986 18.986 18.526 0.460 RESID 9 (A): H 8.029 8.029 8.200 -0.171 RESID 10 (G): N 120.112 120.112 106.195 13.917 RESID 10 (G): C 175.031 175.031 175.790 -0.759 RESID 10 (G): CA 47.696 47.696 46.361 1.335 RESID 10 (G): H 8.386 8.386 8.195 0.191 RESID 11 (A): N 123.234 123.234 124.946 -1.712 RESID 11 (A): HA 4.159 4.159 4.218 -0.059 RESID 11 (A): C 179.909 179.909 179.853 0.056 RESID 11 (A): CA 55.624 55.624 54.951 0.673 RESID 11 (A): CB 18.158 18.158 18.468 -0.310 RESID 11 (A): H 8.392 8.392 8.148 0.244 RESID 12 (V): N 117.423 117.423 116.279 1.144 RESID 12 (V): HA 3.539 3.539 3.761 -0.222 RESID 12 (V): C 176.877 176.877 177.846 -0.969 RESID 12 (V): CA 67.683 67.683 65.841 1.842 RESID 12 (V): CB 32.070 32.070 30.669 1.401 RESID 12 (V): H 7.932 7.932 7.819 0.113 RESID 13 (V): N 117.519 117.519 120.308 -2.789 RESID 13 (V): HA 3.499 3.499 3.737 -0.238 RESID 13 (V): C 177.998 177.998 178.290 -0.292 RESID 13 (V): CA 67.952 67.952 65.546 2.406 RESID 13 (V): CB 32.216 32.216 30.447 1.769 RESID 13 (V): H 7.679 7.679 7.928 -0.249 RESID 14 (G): N 122.695 122.695 106.946 15.749 RESID 14 (G): C 175.640 175.640 176.307 -0.667 RESID 14 (G): CA 47.493 47.493 47.292 0.201 RESID 14 (G): H 9.134 9.134 8.245 0.889 RESID 15 (G): N 128.047 128.047 110.758 17.289 RESID 15 (G): C 175.562 175.562 176.166 -0.604 RESID 15 (G): CA 47.876 47.876 46.553 1.323 RESID 15 (G): H 8.635 8.635 7.813 0.822 RESID 16 (L): N 121.900 121.900 120.296 1.604 RESID 16 (L): HA 4.096 4.096 4.427 -0.331 RESID 16 (L): C 179.090 179.090 179.019 0.071 RESID 16 (L): CA 58.910 58.910 57.696 1.214 RESID 16 (L): CB 42.543 42.543 41.207 1.336 RESID 16 (L): H 8.137 8.137 7.846 0.291 RESID 17 (G): N 122.360 122.360 107.404 14.956 RESID 17 (G): C 175.280 175.280 175.891 -0.611 RESID 17 (G): CA 48.659 48.659 47.110 1.549 RESID 17 (G): H 8.412 8.412 8.729 -0.317 RESID 18 (G): N 126.401 126.401 109.072 17.329 RESID 18 (G): C 175.418 175.418 174.883 0.535 RESID 18 (G): CA 48.225 48.225 46.471 1.754 RESID 18 (G): H 9.719 9.719 7.987 1.732 RESID 19 (Y): N 123.066 123.066 123.310 -0.244 RESID 19 (Y): HA 4.093 4.093 4.295 -0.202 RESID 19 (Y): C 179.066 179.066 177.409 1.657 RESID 19 (Y): CA 62.680 62.680 59.135 3.545 RESID 19 (Y): CB 39.781 39.781 38.578 1.203 RESID 19 (Y): H 8.690 8.690 7.716 0.974 RESID 20 (M): N 119.540 119.540 117.766 1.774 RESID 20 (M): HA 3.980 3.980 3.675 0.305 RESID 20 (M): C 178.549 178.549 178.298 0.251 RESID 20 (M): CA 59.630 59.630 59.391 0.239 RESID 20 (M): CB 32.807 32.807 31.703 1.104 RESID 20 (M): H 8.367 8.367 7.737 0.630 RESID 21 (L): N 119.740 119.740 119.410 0.330 RESID 21 (L): HA 4.111 4.111 4.137 -0.026 RESID 21 (L): C 178.592 178.592 179.395 -0.803 RESID 21 (L): CA 58.791 58.791 58.314 0.477 RESID 21 (L): CB 43.000 43.000 41.429 1.571 RESID 21 (L): H 8.329 8.329 7.938 0.391 RESID 22 (G): N 123.469 123.469 106.637 16.832 RESID 22 (G): C 174.857 174.857 176.009 -1.152 RESID 22 (G): CA 47.693 47.693 47.122 0.571 RESID 22 (G): H 9.027 9.027 7.675 1.352 RESID 23 (S): N 114.334 114.334 117.411 -3.077 RESID 23 (S): HA 3.975 3.975 4.316 -0.341 RESID 23 (S): C 175.751 175.751 176.603 -0.852 RESID 23 (S): CA 60.879 60.879 60.662 0.217 RESID 23 (S): CB 63.977 63.977 63.261 0.716 RESID 23 (S): H 7.893 7.893 8.626 -0.733 RESID 24 (A): N 123.192 123.192 125.184 -1.992 RESID 24 (A): HA 4.175 4.175 4.097 0.078 RESID 24 (A): C 178.717 178.717 179.265 -0.548 RESID 24 (A): CA 54.613 54.613 54.831 -0.218 RESID 24 (A): CB 19.523 19.523 18.490 1.033 RESID 24 (A): H 7.579 7.579 8.553 -0.974 RESID 25 (M): N 115.187 115.187 117.265 -2.078 RESID 25 (M): HA 4.418 4.418 4.278 0.140 RESID 25 (M): C 176.479 176.479 178.125 -1.646 RESID 25 (M): CA 56.754 56.754 57.008 -0.254 RESID 25 (M): CB 28.852 28.852 33.044 -4.192 RESID 25 (M): H 7.905 7.905 7.797 0.108 RESID 26 (S): N 124.236 124.236 114.377 9.859 RESID 26 (S): HA 4.419 4.419 4.336 0.083 RESID 26 (S): C 173.350 173.350 175.076 -1.726 RESID 26 (S): CA 59.343 59.343 60.166 -0.823 RESID 26 (S): CB 62.573 62.573 63.780 -1.207 RESID 26 (S): H 7.710 7.710 7.606 0.104 N HA C CA CB H RESID 3 (M): 0.892 -0.231 -0.550 1.557 2.446 0.245 RESID 4 (A): -1.590 -0.217 -0.874 1.117 0.793 0.632 RESID 5 (G): 14.163 ----- -1.549 1.650 ----- 0.293 RESID 6 (A): -0.888 0.047 -0.244 1.482 0.993 -0.223 RESID 7 (A): -1.295 -0.250 -1.322 0.988 0.403 0.295 RESID 8 (A): -2.693 -0.073 -0.654 1.171 0.263 0.315 RESID 9 (A): -1.257 -0.284 -0.293 0.990 0.460 -0.171 RESID 10 (G): 13.917 ----- -0.759 1.335 ----- 0.191 RESID 11 (A): -1.712 -0.059 0.056 0.673 -0.310 0.244 RESID 12 (V): 1.144 -0.222 -0.969 1.842 1.401 0.113 RESID 13 (V): -2.789 -0.238 -0.292 2.406 1.769 -0.249 RESID 14 (G): 15.749 ----- -0.667 0.201 ----- 0.889 RESID 15 (G): 17.289 ----- -0.604 1.323 ----- 0.822 RESID 16 (L): 1.604 -0.331 0.071 1.214 1.336 0.291 RESID 17 (G): 14.956 ----- -0.611 1.549 ----- -0.317 RESID 18 (G): 17.329 ----- 0.535 1.754 ----- 1.732 RESID 19 (Y): -0.244 -0.202 1.657 3.545 1.203 0.974 RESID 20 (M): 1.774 0.305 0.251 0.239 1.104 0.630 RESID 21 (L): 0.330 -0.026 -0.803 0.477 1.571 0.391 RESID 22 (G): 16.832 ----- -1.152 0.571 ----- 1.352 RESID 23 (S): -3.077 -0.341 -0.852 0.217 0.716 -0.733 RESID 24 (A): -1.992 0.078 -0.548 -0.218 1.033 -0.974 RESID 25 (M): -2.078 0.140 -1.646 -0.254 -4.192 0.108 RESID 26 (S): 9.859 0.083 -1.726 -0.823 -1.207 0.104 DATA CS_STAT_INFO N RMS: 8.888 ppm Count: 24 Average Difference: -4.426 +/- 7.874 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 31 Average Difference: 0.060 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 25 Average Difference: 0.515 +/- 0.768 ppm DATA CS_STAT_INFO CA RMS: 1.425 ppm Count: 25 Average Difference: -1.087 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 1.573 ppm Count: 18 Average Difference: -0.651 +/- 1.473 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 24 Average Difference: -0.290 +/- 0.606 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.313 4.313 4.644 -0.331 RESID 2 (H): C 177.032 177.032 176.671 0.361 RESID 2 (H): CA 59.353 59.353 57.180 2.173 RESID 2 (H): CB 30.556 30.556 29.803 0.753 RESID 3 (M): N 118.797 118.797 117.629 1.168 RESID 3 (M): HA 4.116 4.116 4.331 -0.215 RESID 3 (M): C 177.497 177.497 177.631 -0.134 RESID 3 (M): CA 59.361 59.361 57.856 1.505 RESID 3 (M): CB 33.826 33.826 31.498 2.328 RESID 3 (M): H 8.055 8.055 8.128 -0.073 RESID 4 (A): N 120.454 120.454 122.047 -1.593 RESID 4 (A): HA 3.965 3.965 4.181 -0.216 RESID 4 (A): C 178.892 178.892 179.755 -0.863 RESID 4 (A): CA 56.051 56.051 54.931 1.120 RESID 4 (A): CB 18.804 18.804 17.998 0.806 RESID 4 (A): H 8.279 8.279 7.659 0.620 RESID 5 (G): N 121.085 121.085 106.900 14.185 RESID 5 (G): C 174.212 174.212 175.762 -1.550 RESID 5 (G): CA 47.970 47.970 46.319 1.651 RESID 5 (G): H 8.478 8.478 8.161 0.317 RESID 6 (A): N 123.200 123.200 124.081 -0.881 RESID 6 (A): HA 4.245 4.245 4.200 0.045 RESID 6 (A): C 179.297 179.297 179.534 -0.237 RESID 6 (A): CA 56.301 56.301 54.809 1.492 RESID 6 (A): CB 19.467 19.467 18.445 1.022 RESID 6 (A): H 8.005 8.005 8.210 -0.205 RESID 7 (A): N 119.489 119.489 120.777 -1.288 RESID 7 (A): HA 3.863 3.863 4.107 -0.244 RESID 7 (A): C 178.133 178.133 179.451 -1.318 RESID 7 (A): CA 55.720 55.720 54.727 0.993 RESID 7 (A): CB 18.785 18.785 18.379 0.406 RESID 7 (A): H 8.315 8.315 8.009 0.306 RESID 8 (A): N 118.612 118.612 121.296 -2.684 RESID 8 (A): HA 3.988 3.988 4.060 -0.072 RESID 8 (A): C 178.857 178.857 179.509 -0.652 RESID 8 (A): CA 56.089 56.089 54.914 1.175 RESID 8 (A): CB 18.637 18.637 18.373 0.264 RESID 8 (A): H 8.294 8.294 7.976 0.318 RESID 9 (A): N 118.968 118.968 120.222 -1.254 RESID 9 (A): HA 3.861 3.861 4.147 -0.286 RESID 9 (A): C 179.548 179.548 179.840 -0.292 RESID 9 (A): CA 55.890 55.890 54.900 0.990 RESID 9 (A): CB 18.986 18.986 18.531 0.455 RESID 9 (A): H 8.029 8.029 8.201 -0.172 RESID 10 (G): N 120.112 120.112 106.194 13.918 RESID 10 (G): C 175.031 175.031 175.788 -0.757 RESID 10 (G): CA 47.696 47.696 46.357 1.339 RESID 10 (G): H 8.386 8.386 8.192 0.194 RESID 11 (A): N 123.234 123.234 125.177 -1.943 RESID 11 (A): HA 4.159 4.159 4.186 -0.027 RESID 11 (A): C 179.909 179.909 179.737 0.172 RESID 11 (A): CA 55.624 55.624 54.779 0.845 RESID 11 (A): CB 18.158 18.158 18.424 -0.265 RESID 11 (A): H 8.392 8.392 8.085 0.307 RESID 12 (V): N 117.423 117.423 115.931 1.492 RESID 12 (V): HA 3.539 3.539 3.656 -0.117 RESID 12 (V): C 176.877 176.877 177.822 -0.945 RESID 12 (V): CA 67.683 67.683 65.938 1.745 RESID 12 (V): CB 32.070 32.070 31.469 0.601 RESID 12 (V): H 7.932 7.932 7.747 0.185 RESID 13 (V): N 117.519 117.519 119.790 -2.271 RESID 13 (V): HA 3.499 3.499 3.663 -0.164 RESID 13 (V): C 177.998 177.998 178.240 -0.242 RESID 13 (V): CA 67.952 67.952 66.584 1.368 RESID 13 (V): CB 32.216 32.216 31.034 1.182 RESID 13 (V): H 7.679 7.679 7.867 -0.188 RESID 14 (G): N 122.695 122.695 106.932 15.763 RESID 14 (G): C 175.640 175.640 176.217 -0.577 RESID 14 (G): CA 47.493 47.493 47.249 0.244 RESID 14 (G): H 9.134 9.134 8.269 0.865 RESID 15 (G): N 128.047 128.047 110.758 17.289 RESID 15 (G): C 175.562 175.562 176.165 -0.603 RESID 15 (G): CA 47.876 47.876 46.554 1.322 RESID 15 (G): H 8.635 8.635 7.813 0.822 RESID 16 (L): N 121.900 121.900 120.291 1.609 RESID 16 (L): HA 4.096 4.096 4.428 -0.332 RESID 16 (L): C 179.090 179.090 179.020 0.070 RESID 16 (L): CA 58.910 58.910 57.697 1.213 RESID 16 (L): CB 42.543 42.543 41.208 1.335 RESID 16 (L): H 8.137 8.137 7.847 0.290 RESID 17 (G): N 122.360 122.360 107.401 14.959 RESID 17 (G): C 175.280 175.280 175.890 -0.610 RESID 17 (G): CA 48.659 48.659 47.108 1.551 RESID 17 (G): H 8.412 8.412 8.728 -0.316 RESID 18 (G): N 126.401 126.401 109.074 17.327 RESID 18 (G): C 175.418 175.418 174.882 0.536 RESID 18 (G): CA 48.225 48.225 46.473 1.752 RESID 18 (G): H 9.719 9.719 7.985 1.734 RESID 19 (Y): N 123.066 123.066 123.305 -0.239 RESID 19 (Y): HA 4.093 4.093 4.296 -0.203 RESID 19 (Y): C 179.066 179.066 177.410 1.656 RESID 19 (Y): CA 62.680 62.680 59.129 3.551 RESID 19 (Y): CB 39.781 39.781 38.579 1.202 RESID 19 (Y): H 8.690 8.690 7.716 0.974 RESID 20 (M): N 119.540 119.540 117.760 1.780 RESID 20 (M): HA 3.980 3.980 3.674 0.306 RESID 20 (M): C 178.549 178.549 178.270 0.279 RESID 20 (M): CA 59.630 59.630 59.360 0.270 RESID 20 (M): CB 32.807 32.807 31.712 1.095 RESID 20 (M): H 8.367 8.367 7.742 0.625 RESID 21 (L): N 119.740 119.740 119.422 0.318 RESID 21 (L): HA 4.111 4.111 4.159 -0.048 RESID 21 (L): C 178.592 178.592 179.427 -0.835 RESID 21 (L): CA 58.791 58.791 57.995 0.796 RESID 21 (L): CB 43.000 43.000 41.163 1.837 RESID 21 (L): H 8.329 8.329 7.940 0.389 RESID 22 (G): N 123.469 123.469 106.653 16.816 RESID 22 (G): C 174.857 174.857 176.063 -1.206 RESID 22 (G): CA 47.693 47.693 47.156 0.537 RESID 22 (G): H 9.027 9.027 7.674 1.353 RESID 23 (S): N 114.334 114.334 117.385 -3.051 RESID 23 (S): HA 3.975 3.975 4.314 -0.339 RESID 23 (S): C 175.751 175.751 176.602 -0.851 RESID 23 (S): CA 60.879 60.879 60.673 0.206 RESID 23 (S): CB 63.977 63.977 63.256 0.721 RESID 23 (S): H 7.893 7.893 8.621 -0.728 RESID 24 (A): N 123.192 123.192 125.133 -1.941 RESID 24 (A): HA 4.175 4.175 4.097 0.078 RESID 24 (A): C 178.717 178.717 179.279 -0.562 RESID 24 (A): CA 54.613 54.613 54.827 -0.214 RESID 24 (A): CB 19.523 19.523 18.489 1.034 RESID 24 (A): H 7.579 7.579 8.547 -0.968 RESID 25 (M): N 115.187 115.187 117.727 -2.540 RESID 25 (M): HA 4.418 4.418 4.373 0.045 RESID 25 (M): C 176.479 176.479 178.280 -1.801 RESID 25 (M): CA 56.754 56.754 57.029 -0.275 RESID 25 (M): CB 28.852 28.852 33.047 -4.195 RESID 25 (M): H 7.905 7.905 7.840 0.065 RESID 26 (S): N 124.236 124.236 114.363 9.873 RESID 26 (S): HA 4.419 4.419 4.361 0.058 RESID 26 (S): C 173.350 173.350 174.738 -1.388 RESID 26 (S): CA 59.343 59.343 60.019 -0.676 RESID 26 (S): CB 62.573 62.573 64.081 -1.508 RESID 26 (S): H 7.710 7.710 7.698 0.012 N HA C CA CB H RESID 3 (M): 1.168 -0.215 -0.134 1.505 2.328 -0.073 RESID 4 (A): -1.593 -0.216 -0.863 1.120 0.806 0.620 RESID 5 (G): 14.185 ----- -1.550 1.651 ----- 0.317 RESID 6 (A): -0.881 0.045 -0.237 1.492 1.022 -0.205 RESID 7 (A): -1.288 -0.244 -1.318 0.993 0.406 0.306 RESID 8 (A): -2.684 -0.072 -0.652 1.175 0.264 0.318 RESID 9 (A): -1.254 -0.286 -0.292 0.990 0.455 -0.172 RESID 10 (G): 13.918 ----- -0.757 1.339 ----- 0.194 RESID 11 (A): -1.943 -0.027 0.172 0.845 -0.265 0.307 RESID 12 (V): 1.492 -0.117 -0.945 1.745 0.601 0.185 RESID 13 (V): -2.271 -0.164 -0.242 1.368 1.182 -0.188 RESID 14 (G): 15.763 ----- -0.577 0.244 ----- 0.865 RESID 15 (G): 17.289 ----- -0.603 1.322 ----- 0.822 RESID 16 (L): 1.609 -0.332 0.070 1.213 1.335 0.290 RESID 17 (G): 14.959 ----- -0.610 1.551 ----- -0.316 RESID 18 (G): 17.327 ----- 0.536 1.752 ----- 1.734 RESID 19 (Y): -0.239 -0.203 1.656 3.551 1.202 0.974 RESID 20 (M): 1.780 0.306 0.279 0.270 1.095 0.625 RESID 21 (L): 0.318 -0.048 -0.835 0.796 1.837 0.389 RESID 22 (G): 16.816 ----- -1.206 0.537 ----- 1.353 RESID 23 (S): -3.051 -0.339 -0.851 0.206 0.721 -0.728 RESID 24 (A): -1.941 0.078 -0.562 -0.214 1.034 -0.968 RESID 25 (M): -2.540 0.045 -1.801 -0.275 -4.195 0.065 RESID 26 (S): 9.873 0.058 -1.388 -0.676 -1.508 0.012 DATA CS_STAT_INFO N RMS: 8.894 ppm Count: 24 Average Difference: -4.450 +/- 7.865 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 31 Average Difference: 0.060 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.888 ppm Count: 25 Average Difference: 0.494 +/- 0.753 ppm DATA CS_STAT_INFO CA RMS: 1.370 ppm Count: 25 Average Difference: -1.067 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 1.476 ppm Count: 18 Average Difference: -0.504 +/- 1.428 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 24 Average Difference: -0.280 +/- 0.607 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.313 4.313 4.510 -0.197 RESID 2 (H): C 177.032 177.032 176.078 0.954 RESID 2 (H): CA 59.353 59.353 56.434 2.919 RESID 2 (H): CB 30.556 30.556 29.538 1.018 RESID 3 (M): N 118.797 118.797 116.786 2.011 RESID 3 (M): HA 4.116 4.116 4.241 -0.125 RESID 3 (M): C 177.497 177.497 177.791 -0.294 RESID 3 (M): CA 59.361 59.361 57.835 1.526 RESID 3 (M): CB 33.826 33.826 31.596 2.230 RESID 3 (M): H 8.055 8.055 8.127 -0.072 RESID 4 (A): N 120.454 120.454 122.009 -1.555 RESID 4 (A): HA 3.965 3.965 4.162 -0.197 RESID 4 (A): C 178.892 178.892 179.710 -0.818 RESID 4 (A): CA 56.051 56.051 54.917 1.134 RESID 4 (A): CB 18.804 18.804 18.013 0.791 RESID 4 (A): H 8.279 8.279 7.657 0.622 RESID 5 (G): N 121.085 121.085 106.813 14.272 RESID 5 (G): C 174.212 174.212 175.600 -1.388 RESID 5 (G): CA 47.970 47.970 46.237 1.733 RESID 5 (G): H 8.478 8.478 8.105 0.373 RESID 6 (A): N 123.200 123.200 123.814 -0.614 RESID 6 (A): HA 4.245 4.245 4.034 0.211 RESID 6 (A): C 179.297 179.297 179.437 -0.140 RESID 6 (A): CA 56.301 56.301 54.644 1.657 RESID 6 (A): CB 19.467 19.467 18.237 1.230 RESID 6 (A): H 8.005 8.005 7.870 0.135 RESID 7 (A): N 119.489 119.489 120.691 -1.202 RESID 7 (A): HA 3.863 3.863 4.064 -0.201 RESID 7 (A): C 178.133 178.133 179.416 -1.283 RESID 7 (A): CA 55.720 55.720 54.685 1.035 RESID 7 (A): CB 18.785 18.785 18.337 0.448 RESID 7 (A): H 8.315 8.315 7.916 0.399 RESID 8 (A): N 118.612 118.612 121.259 -2.647 RESID 8 (A): HA 3.988 3.988 4.040 -0.052 RESID 8 (A): C 178.857 178.857 179.485 -0.628 RESID 8 (A): CA 56.089 56.089 54.891 1.198 RESID 8 (A): CB 18.637 18.637 18.352 0.285 RESID 8 (A): H 8.294 8.294 7.928 0.366 RESID 9 (A): N 118.968 118.968 120.188 -1.220 RESID 9 (A): HA 3.861 3.861 4.129 -0.268 RESID 9 (A): C 179.548 179.548 179.817 -0.269 RESID 9 (A): CA 55.890 55.890 54.875 1.015 RESID 9 (A): CB 18.986 18.986 18.500 0.486 RESID 9 (A): H 8.029 8.029 8.157 -0.128 RESID 10 (G): N 120.112 120.112 106.170 13.942 RESID 10 (G): C 175.031 175.031 175.771 -0.740 RESID 10 (G): CA 47.696 47.696 46.336 1.360 RESID 10 (G): H 8.386 8.386 8.153 0.233 RESID 11 (A): N 123.234 123.234 124.929 -1.695 RESID 11 (A): HA 4.159 4.159 4.205 -0.046 RESID 11 (A): C 179.909 179.909 179.842 0.067 RESID 11 (A): CA 55.624 55.624 54.936 0.688 RESID 11 (A): CB 18.158 18.158 18.454 -0.296 RESID 11 (A): H 8.392 8.392 8.126 0.266 RESID 12 (V): N 117.423 117.423 116.133 1.290 RESID 12 (V): HA 3.539 3.539 3.705 -0.166 RESID 12 (V): C 176.877 176.877 177.744 -0.867 RESID 12 (V): CA 67.683 67.683 65.827 1.856 RESID 12 (V): CB 32.070 32.070 30.682 1.388 RESID 12 (V): H 7.932 7.932 7.800 0.132 RESID 13 (V): N 117.519 117.519 120.487 -2.968 RESID 13 (V): HA 3.499 3.499 3.617 -0.118 RESID 13 (V): C 177.998 177.998 178.062 -0.064 RESID 13 (V): CA 67.952 67.952 66.961 0.991 RESID 13 (V): CB 32.216 32.216 31.232 0.984 RESID 13 (V): H 7.679 7.679 7.895 -0.216 RESID 14 (G): N 122.695 122.695 106.683 16.012 RESID 14 (G): C 175.640 175.640 176.177 -0.537 RESID 14 (G): CA 47.493 47.493 47.226 0.267 RESID 14 (G): H 9.134 9.134 8.173 0.961 RESID 15 (G): N 128.047 128.047 110.751 17.296 RESID 15 (G): C 175.562 175.562 176.161 -0.599 RESID 15 (G): CA 47.876 47.876 46.547 1.329 RESID 15 (G): H 8.635 8.635 7.806 0.829 RESID 16 (L): N 121.900 121.900 120.290 1.610 RESID 16 (L): HA 4.096 4.096 4.425 -0.329 RESID 16 (L): C 179.090 179.090 179.016 0.074 RESID 16 (L): CA 58.910 58.910 57.694 1.216 RESID 16 (L): CB 42.543 42.543 41.205 1.338 RESID 16 (L): H 8.137 8.137 7.843 0.294 RESID 17 (G): N 122.360 122.360 107.398 14.962 RESID 17 (G): C 175.280 175.280 175.888 -0.608 RESID 17 (G): CA 48.659 48.659 47.106 1.553 RESID 17 (G): H 8.412 8.412 8.723 -0.311 RESID 18 (G): N 126.401 126.401 109.069 17.332 RESID 18 (G): C 175.418 175.418 174.879 0.539 RESID 18 (G): CA 48.225 48.225 46.468 1.757 RESID 18 (G): H 9.719 9.719 7.983 1.736 RESID 19 (Y): N 123.066 123.066 123.303 -0.237 RESID 19 (Y): HA 4.093 4.093 4.294 -0.201 RESID 19 (Y): C 179.066 179.066 177.407 1.659 RESID 19 (Y): CA 62.680 62.680 59.128 3.552 RESID 19 (Y): CB 39.781 39.781 38.576 1.205 RESID 19 (Y): H 8.690 8.690 7.713 0.977 RESID 20 (M): N 119.540 119.540 117.757 1.783 RESID 20 (M): HA 3.980 3.980 3.673 0.307 RESID 20 (M): C 178.549 178.549 178.271 0.278 RESID 20 (M): CA 59.630 59.630 59.355 0.276 RESID 20 (M): CB 32.807 32.807 31.708 1.099 RESID 20 (M): H 8.367 8.367 7.739 0.628 RESID 21 (L): N 119.740 119.740 119.490 0.250 RESID 21 (L): HA 4.111 4.111 4.081 0.030 RESID 21 (L): C 178.592 178.592 179.453 -0.861 RESID 21 (L): CA 58.791 58.791 57.866 0.925 RESID 21 (L): CB 43.000 43.000 41.111 1.889 RESID 21 (L): H 8.329 8.329 7.948 0.381 RESID 22 (G): N 123.469 123.469 106.690 16.779 RESID 22 (G): C 174.857 174.857 176.079 -1.222 RESID 22 (G): CA 47.693 47.693 47.196 0.497 RESID 22 (G): H 9.027 9.027 7.673 1.354 RESID 23 (S): N 114.334 114.334 117.337 -3.003 RESID 23 (S): HA 3.975 3.975 4.308 -0.333 RESID 23 (S): C 175.751 175.751 176.595 -0.844 RESID 23 (S): CA 60.879 60.879 60.830 0.050 RESID 23 (S): CB 63.977 63.977 63.262 0.715 RESID 23 (S): H 7.893 7.893 8.606 -0.713 RESID 24 (A): N 123.192 123.192 125.040 -1.848 RESID 24 (A): HA 4.175 4.175 4.099 0.076 RESID 24 (A): C 178.717 178.717 179.282 -0.565 RESID 24 (A): CA 54.613 54.613 54.743 -0.130 RESID 24 (A): CB 19.523 19.523 18.391 1.132 RESID 24 (A): H 7.579 7.579 8.553 -0.974 RESID 25 (M): N 115.187 115.187 117.219 -2.032 RESID 25 (M): HA 4.418 4.418 4.240 0.178 RESID 25 (M): C 176.479 176.479 178.220 -1.741 RESID 25 (M): CA 56.754 56.754 57.751 -0.997 RESID 25 (M): CB 28.852 28.852 33.197 -4.345 RESID 25 (M): H 7.905 7.905 7.827 0.078 RESID 26 (S): N 124.236 124.236 114.274 9.962 RESID 26 (S): HA 4.419 4.419 4.318 0.101 RESID 26 (S): C 173.350 173.350 175.088 -1.738 RESID 26 (S): CA 59.343 59.343 59.992 -0.649 RESID 26 (S): CB 62.573 62.573 63.768 -1.195 RESID 26 (S): H 7.710 7.710 7.594 0.116 N HA C CA CB H RESID 3 (M): 2.011 -0.125 -0.294 1.526 2.230 -0.072 RESID 4 (A): -1.555 -0.197 -0.818 1.134 0.791 0.622 RESID 5 (G): 14.272 ----- -1.388 1.733 ----- 0.373 RESID 6 (A): -0.614 0.211 -0.140 1.657 1.230 0.135 RESID 7 (A): -1.202 -0.201 -1.283 1.035 0.448 0.399 RESID 8 (A): -2.647 -0.052 -0.628 1.198 0.285 0.366 RESID 9 (A): -1.220 -0.268 -0.269 1.015 0.486 -0.128 RESID 10 (G): 13.942 ----- -0.740 1.360 ----- 0.233 RESID 11 (A): -1.695 -0.046 0.067 0.688 -0.296 0.266 RESID 12 (V): 1.290 -0.166 -0.867 1.856 1.388 0.132 RESID 13 (V): -2.968 -0.118 -0.064 0.991 0.984 -0.216 RESID 14 (G): 16.012 ----- -0.537 0.267 ----- 0.961 RESID 15 (G): 17.296 ----- -0.599 1.329 ----- 0.829 RESID 16 (L): 1.610 -0.329 0.074 1.216 1.338 0.294 RESID 17 (G): 14.962 ----- -0.608 1.553 ----- -0.311 RESID 18 (G): 17.332 ----- 0.539 1.757 ----- 1.736 RESID 19 (Y): -0.237 -0.201 1.659 3.552 1.205 0.977 RESID 20 (M): 1.783 0.307 0.278 0.276 1.099 0.628 RESID 21 (L): 0.250 0.030 -0.861 0.925 1.889 0.381 RESID 22 (G): 16.779 ----- -1.222 0.497 ----- 1.354 RESID 23 (S): -3.003 -0.333 -0.844 0.050 0.715 -0.713 RESID 24 (A): -1.848 0.076 -0.565 -0.130 1.132 -0.974 RESID 25 (M): -2.032 0.178 -1.741 -0.997 -4.345 0.078 RESID 26 (S): 9.962 0.101 -1.738 -0.649 -1.195 0.116 DATA CS_STAT_INFO N RMS: 8.924 ppm Count: 24 Average Difference: -4.520 +/- 7.860 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 31 Average Difference: 0.026 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.905 ppm Count: 25 Average Difference: 0.465 +/- 0.793 ppm DATA CS_STAT_INFO CA RMS: 1.445 ppm Count: 25 Average Difference: -1.070 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.523 ppm Count: 18 Average Difference: -0.578 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 24 Average Difference: -0.311 +/- 0.602 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.313 4.313 4.577 -0.264 RESID 2 (H): C 177.032 177.032 176.223 0.809 RESID 2 (H): CA 59.353 59.353 57.169 2.184 RESID 2 (H): CB 30.556 30.556 29.624 0.932 RESID 3 (M): N 118.797 118.797 118.504 0.293 RESID 3 (M): HA 4.116 4.116 4.385 -0.269 RESID 3 (M): C 177.497 177.497 177.814 -0.317 RESID 3 (M): CA 59.361 59.361 57.649 1.712 RESID 3 (M): CB 33.826 33.826 31.395 2.432 RESID 3 (M): H 8.055 8.055 7.896 0.159 RESID 4 (A): N 120.454 120.454 122.049 -1.595 RESID 4 (A): HA 3.965 3.965 4.186 -0.221 RESID 4 (A): C 178.892 178.892 179.765 -0.873 RESID 4 (A): CA 56.051 56.051 54.945 1.106 RESID 4 (A): CB 18.804 18.804 18.014 0.790 RESID 4 (A): H 8.279 8.279 7.658 0.621 RESID 5 (G): N 121.085 121.085 106.916 14.169 RESID 5 (G): C 174.212 174.212 175.758 -1.546 RESID 5 (G): CA 47.970 47.970 46.320 1.650 RESID 5 (G): H 8.478 8.478 8.187 0.291 RESID 6 (A): N 123.200 123.200 124.080 -0.880 RESID 6 (A): HA 4.245 4.245 4.193 0.052 RESID 6 (A): C 179.297 179.297 179.536 -0.239 RESID 6 (A): CA 56.301 56.301 54.810 1.491 RESID 6 (A): CB 19.467 19.467 18.459 1.008 RESID 6 (A): H 8.005 8.005 8.217 -0.212 RESID 7 (A): N 119.489 119.489 120.781 -1.292 RESID 7 (A): HA 3.863 3.863 4.112 -0.249 RESID 7 (A): C 178.133 178.133 179.451 -1.318 RESID 7 (A): CA 55.720 55.720 54.732 0.988 RESID 7 (A): CB 18.785 18.785 18.384 0.400 RESID 7 (A): H 8.315 8.315 8.018 0.297 RESID 8 (A): N 118.612 118.612 121.307 -2.695 RESID 8 (A): HA 3.988 3.988 4.061 -0.073 RESID 8 (A): C 178.857 178.857 179.505 -0.648 RESID 8 (A): CA 56.089 56.089 54.919 1.171 RESID 8 (A): CB 18.637 18.637 18.372 0.265 RESID 8 (A): H 8.294 8.294 7.978 0.316 RESID 9 (A): N 118.968 118.968 120.233 -1.265 RESID 9 (A): HA 3.861 3.861 4.140 -0.279 RESID 9 (A): C 179.548 179.548 179.847 -0.299 RESID 9 (A): CA 55.890 55.890 54.908 0.982 RESID 9 (A): CB 18.986 18.986 18.517 0.469 RESID 9 (A): H 8.029 8.029 8.202 -0.173 RESID 10 (G): N 120.112 120.112 106.184 13.928 RESID 10 (G): C 175.031 175.031 175.792 -0.761 RESID 10 (G): CA 47.696 47.696 46.345 1.351 RESID 10 (G): H 8.386 8.386 8.178 0.208 RESID 11 (A): N 123.234 123.234 124.969 -1.735 RESID 11 (A): HA 4.159 4.159 4.217 -0.058 RESID 11 (A): C 179.909 179.909 179.855 0.054 RESID 11 (A): CA 55.624 55.624 54.956 0.668 RESID 11 (A): CB 18.158 18.158 18.470 -0.312 RESID 11 (A): H 8.392 8.392 8.151 0.241 RESID 12 (V): N 117.423 117.423 116.330 1.093 RESID 12 (V): HA 3.539 3.539 3.758 -0.219 RESID 12 (V): C 176.877 176.877 177.755 -0.878 RESID 12 (V): CA 67.683 67.683 65.856 1.827 RESID 12 (V): CB 32.070 32.070 30.721 1.349 RESID 12 (V): H 7.932 7.932 7.840 0.092 RESID 13 (V): N 117.519 117.519 119.957 -2.438 RESID 13 (V): HA 3.499 3.499 3.674 -0.175 RESID 13 (V): C 177.998 177.998 178.290 -0.292 RESID 13 (V): CA 67.952 67.952 66.712 1.240 RESID 13 (V): CB 32.216 32.216 30.790 1.426 RESID 13 (V): H 7.679 7.679 7.928 -0.249 RESID 14 (G): N 122.695 122.695 106.928 15.767 RESID 14 (G): C 175.640 175.640 176.220 -0.580 RESID 14 (G): CA 47.493 47.493 47.248 0.245 RESID 14 (G): H 9.134 9.134 8.272 0.862 RESID 15 (G): N 128.047 128.047 110.756 17.291 RESID 15 (G): C 175.562 175.562 176.166 -0.604 RESID 15 (G): CA 47.876 47.876 46.552 1.324 RESID 15 (G): H 8.635 8.635 7.812 0.823 RESID 16 (L): N 121.900 121.900 120.293 1.607 RESID 16 (L): HA 4.096 4.096 4.427 -0.331 RESID 16 (L): C 179.090 179.090 179.019 0.071 RESID 16 (L): CA 58.910 58.910 57.699 1.211 RESID 16 (L): CB 42.543 42.543 41.206 1.337 RESID 16 (L): H 8.137 8.137 7.853 0.284 RESID 17 (G): N 122.360 122.360 107.404 14.956 RESID 17 (G): C 175.280 175.280 175.891 -0.611 RESID 17 (G): CA 48.659 48.659 47.111 1.548 RESID 17 (G): H 8.412 8.412 8.726 -0.314 RESID 18 (G): N 126.401 126.401 109.073 17.328 RESID 18 (G): C 175.418 175.418 174.882 0.536 RESID 18 (G): CA 48.225 48.225 46.473 1.752 RESID 18 (G): H 9.719 9.719 7.987 1.732 RESID 19 (Y): N 123.066 123.066 123.306 -0.240 RESID 19 (Y): HA 4.093 4.093 4.296 -0.203 RESID 19 (Y): C 179.066 179.066 177.411 1.655 RESID 19 (Y): CA 62.680 62.680 59.129 3.551 RESID 19 (Y): CB 39.781 39.781 38.578 1.203 RESID 19 (Y): H 8.690 8.690 7.715 0.975 RESID 20 (M): N 119.540 119.540 117.779 1.761 RESID 20 (M): HA 3.980 3.980 3.675 0.305 RESID 20 (M): C 178.549 178.549 178.307 0.242 RESID 20 (M): CA 59.630 59.630 59.401 0.229 RESID 20 (M): CB 32.807 32.807 31.702 1.105 RESID 20 (M): H 8.367 8.367 7.737 0.630 RESID 21 (L): N 119.740 119.740 119.404 0.336 RESID 21 (L): HA 4.111 4.111 4.124 -0.013 RESID 21 (L): C 178.592 178.592 179.396 -0.804 RESID 21 (L): CA 58.791 58.791 58.302 0.489 RESID 21 (L): CB 43.000 43.000 41.507 1.493 RESID 21 (L): H 8.329 8.329 7.941 0.388 RESID 22 (G): N 123.469 123.469 106.664 16.805 RESID 22 (G): C 174.857 174.857 176.061 -1.204 RESID 22 (G): CA 47.693 47.693 47.106 0.587 RESID 22 (G): H 9.027 9.027 7.694 1.333 RESID 23 (S): N 114.334 114.334 117.592 -3.258 RESID 23 (S): HA 3.975 3.975 4.329 -0.354 RESID 23 (S): C 175.751 175.751 176.600 -0.849 RESID 23 (S): CA 60.879 60.879 60.922 -0.043 RESID 23 (S): CB 63.977 63.977 63.321 0.656 RESID 23 (S): H 7.893 7.893 8.633 -0.740 RESID 24 (A): N 123.192 123.192 125.273 -2.081 RESID 24 (A): HA 4.175 4.175 4.099 0.076 RESID 24 (A): C 178.717 178.717 179.252 -0.535 RESID 24 (A): CA 54.613 54.613 54.803 -0.190 RESID 24 (A): CB 19.523 19.523 18.442 1.081 RESID 24 (A): H 7.579 7.579 8.554 -0.975 RESID 25 (M): N 115.187 115.187 117.276 -2.089 RESID 25 (M): HA 4.418 4.418 4.280 0.138 RESID 25 (M): C 176.479 176.479 178.240 -1.761 RESID 25 (M): CA 56.754 56.754 57.141 -0.387 RESID 25 (M): CB 28.852 28.852 33.070 -4.218 RESID 25 (M): H 7.905 7.905 7.748 0.157 RESID 26 (S): N 124.236 124.236 114.223 10.013 RESID 26 (S): HA 4.419 4.419 4.372 0.047 RESID 26 (S): C 173.350 173.350 175.104 -1.754 RESID 26 (S): CA 59.343 59.343 60.175 -0.832 RESID 26 (S): CB 62.573 62.573 63.836 -1.263 RESID 26 (S): H 7.710 7.710 7.601 0.109 N HA C CA CB H RESID 3 (M): 0.293 -0.269 -0.317 1.712 2.432 0.159 RESID 4 (A): -1.595 -0.221 -0.873 1.106 0.790 0.621 RESID 5 (G): 14.169 ----- -1.546 1.650 ----- 0.291 RESID 6 (A): -0.880 0.052 -0.239 1.491 1.008 -0.212 RESID 7 (A): -1.292 -0.249 -1.318 0.988 0.400 0.297 RESID 8 (A): -2.695 -0.073 -0.648 1.171 0.265 0.316 RESID 9 (A): -1.265 -0.279 -0.299 0.982 0.469 -0.173 RESID 10 (G): 13.928 ----- -0.761 1.351 ----- 0.208 RESID 11 (A): -1.735 -0.058 0.054 0.668 -0.312 0.241 RESID 12 (V): 1.093 -0.219 -0.878 1.827 1.349 0.092 RESID 13 (V): -2.438 -0.175 -0.292 1.240 1.426 -0.249 RESID 14 (G): 15.767 ----- -0.580 0.245 ----- 0.862 RESID 15 (G): 17.291 ----- -0.604 1.324 ----- 0.823 RESID 16 (L): 1.607 -0.331 0.071 1.211 1.337 0.284 RESID 17 (G): 14.956 ----- -0.611 1.548 ----- -0.314 RESID 18 (G): 17.328 ----- 0.536 1.752 ----- 1.732 RESID 19 (Y): -0.240 -0.203 1.655 3.551 1.203 0.975 RESID 20 (M): 1.761 0.305 0.242 0.229 1.105 0.630 RESID 21 (L): 0.336 -0.013 -0.804 0.489 1.493 0.388 RESID 22 (G): 16.805 ----- -1.204 0.587 ----- 1.333 RESID 23 (S): -3.258 -0.354 -0.849 -0.043 0.656 -0.740 RESID 24 (A): -2.081 0.076 -0.535 -0.190 1.081 -0.975 RESID 25 (M): -2.089 0.138 -1.761 -0.387 -4.218 0.157 RESID 26 (S): 10.013 0.047 -1.754 -0.832 -1.263 0.109 DATA CS_STAT_INFO N RMS: 8.893 ppm Count: 24 Average Difference: -4.407 +/- 7.890 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 31 Average Difference: 0.060 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.919 ppm Count: 25 Average Difference: 0.500 +/- 0.786 ppm DATA CS_STAT_INFO CA RMS: 1.374 ppm Count: 25 Average Difference: -1.034 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 1.500 ppm Count: 18 Average Difference: -0.564 +/- 1.430 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 24 Average Difference: -0.286 +/- 0.604 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.313 4.313 4.711 -0.398 RESID 2 (H): C 177.032 177.032 176.170 0.862 RESID 2 (H): CA 59.353 59.353 57.511 1.841 RESID 2 (H): CB 30.556 30.556 30.046 0.510 RESID 3 (M): N 118.797 118.797 117.006 1.791 RESID 3 (M): HA 4.116 4.116 4.299 -0.183 RESID 3 (M): C 177.497 177.497 177.581 -0.084 RESID 3 (M): CA 59.361 59.361 57.730 1.631 RESID 3 (M): CB 33.826 33.826 31.644 2.182 RESID 3 (M): H 8.055 8.055 8.142 -0.087 RESID 4 (A): N 120.454 120.454 121.990 -1.536 RESID 4 (A): HA 3.965 3.965 4.143 -0.178 RESID 4 (A): C 178.892 178.892 179.664 -0.772 RESID 4 (A): CA 56.051 56.051 54.876 1.175 RESID 4 (A): CB 18.804 18.804 17.970 0.834 RESID 4 (A): H 8.279 8.279 7.616 0.663 RESID 5 (G): N 121.085 121.085 106.715 14.370 RESID 5 (G): C 174.212 174.212 175.561 -1.349 RESID 5 (G): CA 47.970 47.970 46.106 1.864 RESID 5 (G): H 8.478 8.478 7.964 0.514 RESID 6 (A): N 123.200 123.200 123.839 -0.639 RESID 6 (A): HA 4.245 4.245 4.141 0.104 RESID 6 (A): C 179.297 179.297 179.480 -0.183 RESID 6 (A): CA 56.301 56.301 54.740 1.560 RESID 6 (A): CB 19.467 19.467 18.426 1.041 RESID 6 (A): H 8.005 8.005 7.895 0.110 RESID 7 (A): N 119.489 119.489 120.717 -1.228 RESID 7 (A): HA 3.863 3.863 4.086 -0.223 RESID 7 (A): C 178.133 178.133 179.420 -1.287 RESID 7 (A): CA 55.720 55.720 54.704 1.016 RESID 7 (A): CB 18.785 18.785 18.348 0.437 RESID 7 (A): H 8.315 8.315 7.938 0.377 RESID 8 (A): N 118.612 118.612 121.262 -2.650 RESID 8 (A): HA 3.988 3.988 4.036 -0.048 RESID 8 (A): C 178.857 178.857 179.478 -0.621 RESID 8 (A): CA 56.089 56.089 54.888 1.202 RESID 8 (A): CB 18.637 18.637 18.334 0.303 RESID 8 (A): H 8.294 8.294 7.922 0.372 RESID 9 (A): N 118.968 118.968 120.201 -1.233 RESID 9 (A): HA 3.861 3.861 4.125 -0.264 RESID 9 (A): C 179.548 179.548 179.835 -0.287 RESID 9 (A): CA 55.890 55.890 54.889 1.001 RESID 9 (A): CB 18.986 18.986 18.502 0.484 RESID 9 (A): H 8.029 8.029 8.158 -0.129 RESID 10 (G): N 120.112 120.112 106.176 13.936 RESID 10 (G): C 175.031 175.031 175.784 -0.753 RESID 10 (G): CA 47.696 47.696 46.339 1.357 RESID 10 (G): H 8.386 8.386 8.158 0.228 RESID 11 (A): N 123.234 123.234 124.956 -1.722 RESID 11 (A): HA 4.159 4.159 4.210 -0.051 RESID 11 (A): C 179.909 179.909 179.849 0.060 RESID 11 (A): CA 55.624 55.624 54.947 0.677 RESID 11 (A): CB 18.158 18.158 18.460 -0.302 RESID 11 (A): H 8.392 8.392 8.137 0.255 RESID 12 (V): N 117.423 117.423 116.365 1.058 RESID 12 (V): HA 3.539 3.539 3.759 -0.220 RESID 12 (V): C 176.877 176.877 177.776 -0.899 RESID 12 (V): CA 67.683 67.683 65.857 1.826 RESID 12 (V): CB 32.070 32.070 30.710 1.360 RESID 12 (V): H 7.932 7.932 7.833 0.099 RESID 13 (V): N 117.519 117.519 119.934 -2.415 RESID 13 (V): HA 3.499 3.499 3.690 -0.191 RESID 13 (V): C 177.998 177.998 178.333 -0.335 RESID 13 (V): CA 67.952 67.952 66.510 1.442 RESID 13 (V): CB 32.216 32.216 30.663 1.553 RESID 13 (V): H 7.679 7.679 7.930 -0.251 RESID 14 (G): N 122.695 122.695 106.984 15.711 RESID 14 (G): C 175.640 175.640 176.249 -0.609 RESID 14 (G): CA 47.493 47.493 47.257 0.236 RESID 14 (G): H 9.134 9.134 8.275 0.859 RESID 15 (G): N 128.047 128.047 110.755 17.292 RESID 15 (G): C 175.562 175.562 176.165 -0.603 RESID 15 (G): CA 47.876 47.876 46.550 1.326 RESID 15 (G): H 8.635 8.635 7.808 0.827 RESID 16 (L): N 121.900 121.900 120.292 1.608 RESID 16 (L): HA 4.096 4.096 4.425 -0.329 RESID 16 (L): C 179.090 179.090 179.018 0.072 RESID 16 (L): CA 58.910 58.910 57.697 1.213 RESID 16 (L): CB 42.543 42.543 41.205 1.338 RESID 16 (L): H 8.137 8.137 7.850 0.287 RESID 17 (G): N 122.360 122.360 107.405 14.955 RESID 17 (G): C 175.280 175.280 175.891 -0.611 RESID 17 (G): CA 48.659 48.659 47.111 1.548 RESID 17 (G): H 8.412 8.412 8.725 -0.313 RESID 18 (G): N 126.401 126.401 109.072 17.329 RESID 18 (G): C 175.418 175.418 174.882 0.536 RESID 18 (G): CA 48.225 48.225 46.471 1.754 RESID 18 (G): H 9.719 9.719 7.985 1.734 RESID 19 (Y): N 123.066 123.066 123.306 -0.240 RESID 19 (Y): HA 4.093 4.093 4.295 -0.202 RESID 19 (Y): C 179.066 179.066 177.410 1.656 RESID 19 (Y): CA 62.680 62.680 59.130 3.550 RESID 19 (Y): CB 39.781 39.781 38.577 1.204 RESID 19 (Y): H 8.690 8.690 7.714 0.976 RESID 20 (M): N 119.540 119.540 118.199 1.341 RESID 20 (M): HA 3.980 3.980 3.708 0.272 RESID 20 (M): C 178.549 178.549 178.484 0.065 RESID 20 (M): CA 59.630 59.630 59.266 0.364 RESID 20 (M): CB 32.807 32.807 31.741 1.066 RESID 20 (M): H 8.367 8.367 7.818 0.549 RESID 21 (L): N 119.740 119.740 119.282 0.458 RESID 21 (L): HA 4.111 4.111 4.142 -0.031 RESID 21 (L): C 178.592 178.592 179.769 -1.177 RESID 21 (L): CA 58.791 58.791 57.406 1.385 RESID 21 (L): CB 43.000 43.000 40.558 2.442 RESID 21 (L): H 8.329 8.329 7.961 0.368 RESID 22 (G): N 123.469 123.469 107.780 15.689 RESID 22 (G): C 174.857 174.857 176.697 -1.840 RESID 22 (G): CA 47.693 47.693 47.033 0.660 RESID 22 (G): H 9.027 9.027 7.737 1.290 RESID 23 (S): N 114.334 114.334 117.726 -3.392 RESID 23 (S): HA 3.975 3.975 4.381 -0.406 RESID 23 (S): C 175.751 175.751 176.633 -0.882 RESID 23 (S): CA 60.879 60.879 61.422 -0.543 RESID 23 (S): CB 63.977 63.977 63.264 0.714 RESID 23 (S): H 7.893 7.893 8.608 -0.715 RESID 24 (A): N 123.192 123.192 124.564 -1.372 RESID 24 (A): HA 4.175 4.175 4.114 0.061 RESID 24 (A): C 178.717 178.717 179.013 -0.296 RESID 24 (A): CA 54.613 54.613 54.821 -0.208 RESID 24 (A): CB 19.523 19.523 18.419 1.104 RESID 24 (A): H 7.579 7.579 8.351 -0.772 RESID 25 (M): N 115.187 115.187 115.927 -0.740 RESID 25 (M): HA 4.418 4.418 4.350 0.068 RESID 25 (M): C 176.479 176.479 178.439 -1.960 RESID 25 (M): CA 56.754 56.754 57.843 -1.089 RESID 25 (M): CB 28.852 28.852 33.142 -4.290 RESID 25 (M): H 7.905 7.905 7.636 0.269 RESID 26 (S): N 124.236 124.236 114.344 9.892 RESID 26 (S): HA 4.419 4.419 4.320 0.099 RESID 26 (S): C 173.350 173.350 174.443 -1.093 RESID 26 (S): CA 59.343 59.343 59.931 -0.588 RESID 26 (S): CB 62.573 62.573 63.855 -1.282 RESID 26 (S): H 7.710 7.710 7.605 0.105 N HA C CA CB H RESID 3 (M): 1.791 -0.183 -0.084 1.631 2.182 -0.087 RESID 4 (A): -1.536 -0.178 -0.772 1.175 0.834 0.663 RESID 5 (G): 14.370 ----- -1.349 1.864 ----- 0.514 RESID 6 (A): -0.639 0.104 -0.183 1.560 1.041 0.110 RESID 7 (A): -1.228 -0.223 -1.287 1.016 0.437 0.377 RESID 8 (A): -2.650 -0.048 -0.621 1.202 0.303 0.372 RESID 9 (A): -1.233 -0.264 -0.287 1.001 0.484 -0.129 RESID 10 (G): 13.936 ----- -0.753 1.357 ----- 0.228 RESID 11 (A): -1.722 -0.051 0.060 0.677 -0.302 0.255 RESID 12 (V): 1.058 -0.220 -0.899 1.826 1.360 0.099 RESID 13 (V): -2.415 -0.191 -0.335 1.442 1.553 -0.251 RESID 14 (G): 15.711 ----- -0.609 0.236 ----- 0.859 RESID 15 (G): 17.292 ----- -0.603 1.326 ----- 0.827 RESID 16 (L): 1.608 -0.329 0.072 1.213 1.338 0.287 RESID 17 (G): 14.955 ----- -0.611 1.548 ----- -0.313 RESID 18 (G): 17.329 ----- 0.536 1.754 ----- 1.734 RESID 19 (Y): -0.240 -0.202 1.656 3.550 1.204 0.976 RESID 20 (M): 1.341 0.272 0.065 0.364 1.066 0.549 RESID 21 (L): 0.458 -0.031 -1.177 1.385 2.442 0.368 RESID 22 (G): 15.689 ----- -1.840 0.660 ----- 1.290 RESID 23 (S): -3.392 -0.406 -0.882 -0.543 0.714 -0.715 RESID 24 (A): -1.372 0.061 -0.296 -0.208 1.104 -0.772 RESID 25 (M): -0.740 0.068 -1.960 -1.089 -4.290 0.269 RESID 26 (S): 9.892 0.099 -1.093 -0.588 -1.282 0.105 DATA CS_STAT_INFO N RMS: 8.801 ppm Count: 24 Average Difference: -4.511 +/- 7.720 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 31 Average Difference: 0.047 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 25 Average Difference: 0.496 +/- 0.803 ppm DATA CS_STAT_INFO CA RMS: 1.418 ppm Count: 25 Average Difference: -1.048 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.560 ppm Count: 18 Average Difference: -0.594 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 24 Average Difference: -0.317 +/- 0.577 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.313 4.313 4.718 -0.405 RESID 2 (H): C 177.032 177.032 176.125 0.907 RESID 2 (H): CA 59.353 59.353 57.259 2.094 RESID 2 (H): CB 30.556 30.556 30.061 0.495 RESID 3 (M): N 118.797 118.797 116.958 1.839 RESID 3 (M): HA 4.116 4.116 4.249 -0.133 RESID 3 (M): C 177.497 177.497 177.517 -0.020 RESID 3 (M): CA 59.361 59.361 57.689 1.672 RESID 3 (M): CB 33.826 33.826 31.670 2.156 RESID 3 (M): H 8.055 8.055 8.139 -0.084 RESID 4 (A): N 120.454 120.454 121.985 -1.531 RESID 4 (A): HA 3.965 3.965 4.143 -0.178 RESID 4 (A): C 178.892 178.892 179.677 -0.785 RESID 4 (A): CA 56.051 56.051 54.886 1.165 RESID 4 (A): CB 18.804 18.804 17.983 0.821 RESID 4 (A): H 8.279 8.279 7.624 0.655 RESID 5 (G): N 121.085 121.085 106.748 14.337 RESID 5 (G): C 174.212 174.212 175.555 -1.343 RESID 5 (G): CA 47.970 47.970 46.149 1.821 RESID 5 (G): H 8.478 8.478 8.011 0.467 RESID 6 (A): N 123.200 123.200 123.779 -0.579 RESID 6 (A): HA 4.245 4.245 4.058 0.187 RESID 6 (A): C 179.297 179.297 179.441 -0.144 RESID 6 (A): CA 56.301 56.301 54.654 1.647 RESID 6 (A): CB 19.467 19.467 18.289 1.178 RESID 6 (A): H 8.005 8.005 7.815 0.190 RESID 7 (A): N 119.489 119.489 120.687 -1.198 RESID 7 (A): HA 3.863 3.863 4.068 -0.205 RESID 7 (A): C 178.133 178.133 179.412 -1.279 RESID 7 (A): CA 55.720 55.720 54.683 1.037 RESID 7 (A): CB 18.785 18.785 18.335 0.450 RESID 7 (A): H 8.315 8.315 7.907 0.408 RESID 8 (A): N 118.612 118.612 121.254 -2.642 RESID 8 (A): HA 3.988 3.988 4.034 -0.046 RESID 8 (A): C 178.857 178.857 179.480 -0.623 RESID 8 (A): CA 56.089 56.089 54.883 1.206 RESID 8 (A): CB 18.637 18.637 18.340 0.297 RESID 8 (A): H 8.294 8.294 7.915 0.379 RESID 9 (A): N 118.968 118.968 120.185 -1.217 RESID 9 (A): HA 3.861 3.861 4.126 -0.265 RESID 9 (A): C 179.548 179.548 179.819 -0.271 RESID 9 (A): CA 55.890 55.890 54.873 1.017 RESID 9 (A): CB 18.986 18.986 18.500 0.485 RESID 9 (A): H 8.029 8.029 8.148 -0.119 RESID 10 (G): N 120.112 120.112 106.173 13.939 RESID 10 (G): C 175.031 175.031 175.774 -0.743 RESID 10 (G): CA 47.696 47.696 46.340 1.355 RESID 10 (G): H 8.386 8.386 8.157 0.229 RESID 11 (A): N 123.234 123.234 124.931 -1.697 RESID 11 (A): HA 4.159 4.159 4.206 -0.047 RESID 11 (A): C 179.909 179.909 179.842 0.067 RESID 11 (A): CA 55.624 55.624 54.938 0.686 RESID 11 (A): CB 18.158 18.158 18.453 -0.295 RESID 11 (A): H 8.392 8.392 8.127 0.265 RESID 12 (V): N 117.423 117.423 116.264 1.159 RESID 12 (V): HA 3.539 3.539 3.752 -0.213 RESID 12 (V): C 176.877 176.877 177.840 -0.963 RESID 12 (V): CA 67.683 67.683 65.832 1.851 RESID 12 (V): CB 32.070 32.070 30.659 1.411 RESID 12 (V): H 7.932 7.932 7.806 0.126 RESID 13 (V): N 117.519 117.519 120.304 -2.785 RESID 13 (V): HA 3.499 3.499 3.732 -0.233 RESID 13 (V): C 177.998 177.998 178.280 -0.282 RESID 13 (V): CA 67.952 67.952 65.577 2.375 RESID 13 (V): CB 32.216 32.216 30.454 1.762 RESID 13 (V): H 7.679 7.679 7.919 -0.240 RESID 14 (G): N 122.695 122.695 106.933 15.762 RESID 14 (G): C 175.640 175.640 176.302 -0.662 RESID 14 (G): CA 47.493 47.493 47.286 0.207 RESID 14 (G): H 9.134 9.134 8.236 0.898 RESID 15 (G): N 128.047 128.047 110.755 17.292 RESID 15 (G): C 175.562 175.562 176.162 -0.600 RESID 15 (G): CA 47.876 47.876 46.550 1.326 RESID 15 (G): H 8.635 8.635 7.807 0.828 RESID 16 (L): N 121.900 121.900 120.293 1.607 RESID 16 (L): HA 4.096 4.096 4.424 -0.328 RESID 16 (L): C 179.090 179.090 179.018 0.072 RESID 16 (L): CA 58.910 58.910 57.696 1.214 RESID 16 (L): CB 42.543 42.543 41.204 1.339 RESID 16 (L): H 8.137 8.137 7.841 0.296 RESID 17 (G): N 122.360 122.360 107.398 14.962 RESID 17 (G): C 175.280 175.280 175.889 -0.609 RESID 17 (G): CA 48.659 48.659 47.107 1.552 RESID 17 (G): H 8.412 8.412 8.725 -0.313 RESID 18 (G): N 126.401 126.401 109.073 17.328 RESID 18 (G): C 175.418 175.418 174.882 0.536 RESID 18 (G): CA 48.225 48.225 46.471 1.754 RESID 18 (G): H 9.719 9.719 7.982 1.737 RESID 19 (Y): N 123.066 123.066 123.306 -0.240 RESID 19 (Y): HA 4.093 4.093 4.293 -0.201 RESID 19 (Y): C 179.066 179.066 177.409 1.657 RESID 19 (Y): CA 62.680 62.680 59.131 3.549 RESID 19 (Y): CB 39.781 39.781 38.575 1.206 RESID 19 (Y): H 8.690 8.690 7.713 0.977 RESID 20 (M): N 119.540 119.540 117.770 1.770 RESID 20 (M): HA 3.980 3.980 3.673 0.307 RESID 20 (M): C 178.549 178.549 178.303 0.246 RESID 20 (M): CA 59.630 59.630 59.393 0.237 RESID 20 (M): CB 32.807 32.807 31.701 1.106 RESID 20 (M): H 8.367 8.367 7.734 0.633 RESID 21 (L): N 119.740 119.740 119.462 0.278 RESID 21 (L): HA 4.111 4.111 4.056 0.055 RESID 21 (L): C 178.592 178.592 179.402 -0.810 RESID 21 (L): CA 58.791 58.791 58.210 0.581 RESID 21 (L): CB 43.000 43.000 41.410 1.589 RESID 21 (L): H 8.329 8.329 7.947 0.382 RESID 22 (G): N 123.469 123.469 106.835 16.634 RESID 22 (G): C 174.857 174.857 176.236 -1.379 RESID 22 (G): CA 47.693 47.693 47.210 0.483 RESID 22 (G): H 9.027 9.027 7.725 1.302 RESID 23 (S): N 114.334 114.334 117.779 -3.445 RESID 23 (S): HA 3.975 3.975 4.355 -0.380 RESID 23 (S): C 175.751 175.751 176.626 -0.875 RESID 23 (S): CA 60.879 60.879 61.373 -0.494 RESID 23 (S): CB 63.977 63.977 63.251 0.726 RESID 23 (S): H 7.893 7.893 8.608 -0.715 RESID 24 (A): N 123.192 123.192 125.281 -2.089 RESID 24 (A): HA 4.175 4.175 4.097 0.078 RESID 24 (A): C 178.717 178.717 179.199 -0.482 RESID 24 (A): CA 54.613 54.613 54.739 -0.126 RESID 24 (A): CB 19.523 19.523 18.302 1.221 RESID 24 (A): H 7.579 7.579 8.414 -0.835 RESID 25 (M): N 115.187 115.187 115.839 -0.652 RESID 25 (M): HA 4.418 4.418 4.348 0.070 RESID 25 (M): C 176.479 176.479 178.470 -1.991 RESID 25 (M): CA 56.754 56.754 57.751 -0.997 RESID 25 (M): CB 28.852 28.852 33.143 -4.291 RESID 25 (M): H 7.905 7.905 7.656 0.249 RESID 26 (S): N 124.236 124.236 114.222 10.014 RESID 26 (S): HA 4.419 4.419 4.303 0.116 RESID 26 (S): C 173.350 173.350 174.472 -1.122 RESID 26 (S): CA 59.343 59.343 59.815 -0.472 RESID 26 (S): CB 62.573 62.573 63.664 -1.091 RESID 26 (S): H 7.710 7.710 7.577 0.133 N HA C CA CB H RESID 3 (M): 1.839 -0.133 -0.020 1.672 2.156 -0.084 RESID 4 (A): -1.531 -0.178 -0.785 1.165 0.821 0.655 RESID 5 (G): 14.337 ----- -1.343 1.821 ----- 0.467 RESID 6 (A): -0.579 0.187 -0.144 1.647 1.178 0.190 RESID 7 (A): -1.198 -0.205 -1.279 1.037 0.450 0.408 RESID 8 (A): -2.642 -0.046 -0.623 1.206 0.297 0.379 RESID 9 (A): -1.217 -0.265 -0.271 1.017 0.485 -0.119 RESID 10 (G): 13.939 ----- -0.743 1.355 ----- 0.229 RESID 11 (A): -1.697 -0.047 0.067 0.686 -0.295 0.265 RESID 12 (V): 1.159 -0.213 -0.963 1.851 1.411 0.126 RESID 13 (V): -2.785 -0.233 -0.282 2.375 1.762 -0.240 RESID 14 (G): 15.762 ----- -0.662 0.207 ----- 0.898 RESID 15 (G): 17.292 ----- -0.600 1.326 ----- 0.828 RESID 16 (L): 1.607 -0.328 0.072 1.214 1.339 0.296 RESID 17 (G): 14.962 ----- -0.609 1.552 ----- -0.313 RESID 18 (G): 17.328 ----- 0.536 1.754 ----- 1.737 RESID 19 (Y): -0.240 -0.201 1.657 3.549 1.206 0.977 RESID 20 (M): 1.770 0.307 0.246 0.237 1.106 0.633 RESID 21 (L): 0.278 0.055 -0.810 0.581 1.589 0.382 RESID 22 (G): 16.634 ----- -1.379 0.483 ----- 1.302 RESID 23 (S): -3.445 -0.380 -0.875 -0.494 0.726 -0.715 RESID 24 (A): -2.089 0.078 -0.482 -0.126 1.221 -0.835 RESID 25 (M): -0.652 0.070 -1.991 -0.997 -4.291 0.249 RESID 26 (S): 10.014 0.116 -1.122 -0.472 -1.091 0.133 DATA CS_STAT_INFO N RMS: 8.895 ppm Count: 24 Average Difference: -4.535 +/- 7.816 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 31 Average Difference: 0.038 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 25 Average Difference: 0.460 +/- 0.782 ppm DATA CS_STAT_INFO CA RMS: 1.455 ppm Count: 25 Average Difference: -1.070 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 1.514 ppm Count: 18 Average Difference: -0.587 +/- 1.436 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 24 Average Difference: -0.327 +/- 0.583 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.313 4.313 4.567 -0.254 RESID 2 (H): C 177.032 177.032 176.455 0.577 RESID 2 (H): CA 59.353 59.353 55.953 3.400 RESID 2 (H): CB 30.556 30.556 29.757 0.799 RESID 3 (M): N 118.797 118.797 118.823 -0.026 RESID 3 (M): HA 4.116 4.116 4.177 -0.061 RESID 3 (M): C 177.497 177.497 177.496 0.001 RESID 3 (M): CA 59.361 59.361 58.077 1.284 RESID 3 (M): CB 33.826 33.826 32.278 1.548 RESID 3 (M): H 8.055 8.055 8.267 -0.212 RESID 4 (A): N 120.454 120.454 120.601 -0.147 RESID 4 (A): HA 3.965 3.965 4.133 -0.168 RESID 4 (A): C 178.892 178.892 179.533 -0.641 RESID 4 (A): CA 56.051 56.051 54.755 1.296 RESID 4 (A): CB 18.804 18.804 18.154 0.651 RESID 4 (A): H 8.279 8.279 7.688 0.591 RESID 5 (G): N 121.085 121.085 106.701 14.384 RESID 5 (G): C 174.212 174.212 175.546 -1.334 RESID 5 (G): CA 47.970 47.970 46.184 1.786 RESID 5 (G): H 8.478 8.478 7.973 0.505 RESID 6 (A): N 123.200 123.200 123.900 -0.700 RESID 6 (A): HA 4.245 4.245 4.072 0.173 RESID 6 (A): C 179.297 179.297 179.464 -0.167 RESID 6 (A): CA 56.301 56.301 54.680 1.621 RESID 6 (A): CB 19.467 19.467 18.335 1.132 RESID 6 (A): H 8.005 8.005 8.072 -0.067 RESID 7 (A): N 119.489 119.489 120.727 -1.238 RESID 7 (A): HA 3.863 3.863 4.074 -0.211 RESID 7 (A): C 178.133 178.133 179.421 -1.288 RESID 7 (A): CA 55.720 55.720 54.699 1.021 RESID 7 (A): CB 18.785 18.785 18.345 0.440 RESID 7 (A): H 8.315 8.315 7.954 0.361 RESID 8 (A): N 118.612 118.612 121.251 -2.639 RESID 8 (A): HA 3.988 3.988 4.037 -0.049 RESID 8 (A): C 178.857 178.857 179.477 -0.620 RESID 8 (A): CA 56.089 56.089 54.888 1.201 RESID 8 (A): CB 18.637 18.637 18.342 0.295 RESID 8 (A): H 8.294 8.294 7.954 0.340 RESID 9 (A): N 118.968 118.968 120.194 -1.226 RESID 9 (A): HA 3.861 3.861 4.120 -0.259 RESID 9 (A): C 179.548 179.548 179.818 -0.270 RESID 9 (A): CA 55.890 55.890 54.870 1.020 RESID 9 (A): CB 18.986 18.986 18.488 0.497 RESID 9 (A): H 8.029 8.029 8.138 -0.109 RESID 10 (G): N 120.112 120.112 106.162 13.950 RESID 10 (G): C 175.031 175.031 175.772 -0.741 RESID 10 (G): CA 47.696 47.696 46.341 1.355 RESID 10 (G): H 8.386 8.386 8.166 0.220 RESID 11 (A): N 123.234 123.234 125.158 -1.924 RESID 11 (A): HA 4.159 4.159 4.175 -0.016 RESID 11 (A): C 179.909 179.909 179.729 0.180 RESID 11 (A): CA 55.624 55.624 54.767 0.857 RESID 11 (A): CB 18.158 18.158 18.410 -0.252 RESID 11 (A): H 8.392 8.392 8.059 0.333 RESID 12 (V): N 117.423 117.423 115.773 1.650 RESID 12 (V): HA 3.539 3.539 3.600 -0.061 RESID 12 (V): C 176.877 176.877 177.732 -0.855 RESID 12 (V): CA 67.683 67.683 66.026 1.657 RESID 12 (V): CB 32.070 32.070 31.498 0.572 RESID 12 (V): H 7.932 7.932 7.719 0.213 RESID 13 (V): N 117.519 117.519 120.312 -2.793 RESID 13 (V): HA 3.499 3.499 3.611 -0.112 RESID 13 (V): C 177.998 177.998 178.058 -0.060 RESID 13 (V): CA 67.952 67.952 66.721 1.231 RESID 13 (V): CB 32.216 32.216 31.431 0.785 RESID 13 (V): H 7.679 7.679 7.846 -0.167 RESID 14 (G): N 122.695 122.695 106.695 16.000 RESID 14 (G): C 175.640 175.640 176.168 -0.528 RESID 14 (G): CA 47.493 47.493 47.225 0.268 RESID 14 (G): H 9.134 9.134 8.178 0.956 RESID 15 (G): N 128.047 128.047 110.752 17.295 RESID 15 (G): C 175.562 175.562 176.161 -0.599 RESID 15 (G): CA 47.876 47.876 46.548 1.328 RESID 15 (G): H 8.635 8.635 7.807 0.828 RESID 16 (L): N 121.900 121.900 120.290 1.610 RESID 16 (L): HA 4.096 4.096 4.424 -0.328 RESID 16 (L): C 179.090 179.090 179.016 0.074 RESID 16 (L): CA 58.910 58.910 57.694 1.216 RESID 16 (L): CB 42.543 42.543 41.204 1.339 RESID 16 (L): H 8.137 8.137 7.842 0.295 RESID 17 (G): N 122.360 122.360 107.398 14.962 RESID 17 (G): C 175.280 175.280 175.888 -0.608 RESID 17 (G): CA 48.659 48.659 47.107 1.552 RESID 17 (G): H 8.412 8.412 8.724 -0.312 RESID 18 (G): N 126.401 126.401 109.070 17.331 RESID 18 (G): C 175.418 175.418 174.880 0.538 RESID 18 (G): CA 48.225 48.225 46.470 1.755 RESID 18 (G): H 9.719 9.719 7.981 1.738 RESID 19 (Y): N 123.066 123.066 123.304 -0.238 RESID 19 (Y): HA 4.093 4.093 4.294 -0.201 RESID 19 (Y): C 179.066 179.066 177.408 1.658 RESID 19 (Y): CA 62.680 62.680 59.130 3.550 RESID 19 (Y): CB 39.781 39.781 38.576 1.205 RESID 19 (Y): H 8.690 8.690 7.712 0.978 RESID 20 (M): N 119.540 119.540 117.757 1.783 RESID 20 (M): HA 3.980 3.980 3.673 0.307 RESID 20 (M): C 178.549 178.549 178.285 0.264 RESID 20 (M): CA 59.630 59.630 59.377 0.253 RESID 20 (M): CB 32.807 32.807 31.705 1.102 RESID 20 (M): H 8.367 8.367 7.736 0.631 RESID 21 (L): N 119.740 119.740 119.345 0.395 RESID 21 (L): HA 4.111 4.111 4.100 0.011 RESID 21 (L): C 178.592 178.592 179.304 -0.712 RESID 21 (L): CA 58.791 58.791 58.160 0.631 RESID 21 (L): CB 43.000 43.000 41.345 1.655 RESID 21 (L): H 8.329 8.329 7.927 0.402 RESID 22 (G): N 123.469 123.469 106.772 16.697 RESID 22 (G): C 174.857 174.857 176.231 -1.374 RESID 22 (G): CA 47.693 47.693 47.208 0.485 RESID 22 (G): H 9.027 9.027 7.717 1.310 RESID 23 (S): N 114.334 114.334 117.754 -3.420 RESID 23 (S): HA 3.975 3.975 4.351 -0.376 RESID 23 (S): C 175.751 175.751 176.612 -0.861 RESID 23 (S): CA 60.879 60.879 61.387 -0.508 RESID 23 (S): CB 63.977 63.977 63.301 0.676 RESID 23 (S): H 7.893 7.893 8.615 -0.722 RESID 24 (A): N 123.192 123.192 125.271 -2.079 RESID 24 (A): HA 4.175 4.175 4.101 0.074 RESID 24 (A): C 178.717 178.717 179.311 -0.594 RESID 24 (A): CA 54.613 54.613 54.734 -0.122 RESID 24 (A): CB 19.523 19.523 18.341 1.182 RESID 24 (A): H 7.579 7.579 8.511 -0.932 RESID 25 (M): N 115.187 115.187 117.478 -2.291 RESID 25 (M): HA 4.418 4.418 4.259 0.159 RESID 25 (M): C 176.479 176.479 178.177 -1.698 RESID 25 (M): CA 56.754 56.754 57.503 -0.749 RESID 25 (M): CB 28.852 28.852 33.085 -4.233 RESID 25 (M): H 7.905 7.905 7.868 0.037 RESID 26 (S): N 124.236 124.236 114.401 9.835 RESID 26 (S): HA 4.419 4.419 4.301 0.118 RESID 26 (S): C 173.350 173.350 175.116 -1.766 RESID 26 (S): CA 59.343 59.343 59.547 -0.204 RESID 26 (S): CB 62.573 62.573 63.617 -1.044 RESID 26 (S): H 7.710 7.710 7.605 0.105 N HA C CA CB H RESID 3 (M): -0.026 -0.061 0.001 1.284 1.548 -0.212 RESID 4 (A): -0.147 -0.168 -0.641 1.296 0.651 0.591 RESID 5 (G): 14.384 ----- -1.334 1.786 ----- 0.505 RESID 6 (A): -0.700 0.173 -0.167 1.621 1.132 -0.067 RESID 7 (A): -1.238 -0.211 -1.288 1.021 0.440 0.361 RESID 8 (A): -2.639 -0.049 -0.620 1.201 0.295 0.340 RESID 9 (A): -1.226 -0.259 -0.270 1.020 0.497 -0.109 RESID 10 (G): 13.950 ----- -0.741 1.355 ----- 0.220 RESID 11 (A): -1.924 -0.016 0.180 0.857 -0.252 0.333 RESID 12 (V): 1.650 -0.061 -0.855 1.657 0.572 0.213 RESID 13 (V): -2.793 -0.112 -0.060 1.231 0.785 -0.167 RESID 14 (G): 16.000 ----- -0.528 0.268 ----- 0.956 RESID 15 (G): 17.295 ----- -0.599 1.328 ----- 0.828 RESID 16 (L): 1.610 -0.328 0.074 1.216 1.339 0.295 RESID 17 (G): 14.962 ----- -0.608 1.552 ----- -0.312 RESID 18 (G): 17.331 ----- 0.538 1.755 ----- 1.738 RESID 19 (Y): -0.238 -0.201 1.658 3.550 1.205 0.978 RESID 20 (M): 1.783 0.307 0.264 0.253 1.102 0.631 RESID 21 (L): 0.395 0.011 -0.712 0.631 1.655 0.402 RESID 22 (G): 16.697 ----- -1.374 0.485 ----- 1.310 RESID 23 (S): -3.420 -0.376 -0.861 -0.508 0.676 -0.722 RESID 24 (A): -2.079 0.074 -0.594 -0.122 1.182 -0.932 RESID 25 (M): -2.291 0.159 -1.698 -0.749 -4.233 0.037 RESID 26 (S): 9.835 0.118 -1.766 -0.204 -1.044 0.105 DATA CS_STAT_INFO N RMS: 8.917 ppm Count: 24 Average Difference: -4.465 +/- 7.884 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 31 Average Difference: 0.018 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 25 Average Difference: 0.457 +/- 0.774 ppm DATA CS_STAT_INFO CA RMS: 1.470 ppm Count: 25 Average Difference: -1.087 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.381 ppm Count: 18 Average Difference: -0.464 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 24 Average Difference: -0.305 +/- 0.603 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.313 4.313 4.707 -0.394 RESID 2 (H): C 177.032 177.032 176.294 0.738 RESID 2 (H): CA 59.353 59.353 57.381 1.972 RESID 2 (H): CB 30.556 30.556 30.055 0.501 RESID 3 (M): N 118.797 118.797 116.978 1.819 RESID 3 (M): HA 4.116 4.116 4.281 -0.165 RESID 3 (M): C 177.497 177.497 177.549 -0.052 RESID 3 (M): CA 59.361 59.361 57.724 1.637 RESID 3 (M): CB 33.826 33.826 31.658 2.168 RESID 3 (M): H 8.055 8.055 8.141 -0.086 RESID 4 (A): N 120.454 120.454 121.986 -1.532 RESID 4 (A): HA 3.965 3.965 4.141 -0.176 RESID 4 (A): C 178.892 178.892 179.669 -0.777 RESID 4 (A): CA 56.051 56.051 54.880 1.171 RESID 4 (A): CB 18.804 18.804 17.972 0.832 RESID 4 (A): H 8.279 8.279 7.617 0.662 RESID 5 (G): N 121.085 121.085 106.725 14.360 RESID 5 (G): C 174.212 174.212 175.557 -1.345 RESID 5 (G): CA 47.970 47.970 46.114 1.856 RESID 5 (G): H 8.478 8.478 7.976 0.502 RESID 6 (A): N 123.200 123.200 123.821 -0.621 RESID 6 (A): HA 4.245 4.245 4.109 0.136 RESID 6 (A): C 179.297 179.297 179.466 -0.169 RESID 6 (A): CA 56.301 56.301 54.708 1.593 RESID 6 (A): CB 19.467 19.467 18.380 1.087 RESID 6 (A): H 8.005 8.005 7.875 0.130 RESID 7 (A): N 119.489 119.489 120.706 -1.217 RESID 7 (A): HA 3.863 3.863 4.080 -0.217 RESID 7 (A): C 178.133 178.133 179.418 -1.285 RESID 7 (A): CA 55.720 55.720 54.695 1.025 RESID 7 (A): CB 18.785 18.785 18.343 0.442 RESID 7 (A): H 8.315 8.315 7.929 0.386 RESID 8 (A): N 118.612 118.612 121.259 -2.647 RESID 8 (A): HA 3.988 3.988 4.035 -0.047 RESID 8 (A): C 178.857 178.857 179.481 -0.624 RESID 8 (A): CA 56.089 56.089 54.884 1.205 RESID 8 (A): CB 18.637 18.637 18.337 0.300 RESID 8 (A): H 8.294 8.294 7.919 0.375 RESID 9 (A): N 118.968 118.968 120.190 -1.222 RESID 9 (A): HA 3.861 3.861 4.127 -0.266 RESID 9 (A): C 179.548 179.548 179.823 -0.275 RESID 9 (A): CA 55.890 55.890 54.877 1.013 RESID 9 (A): CB 18.986 18.986 18.503 0.483 RESID 9 (A): H 8.029 8.029 8.151 -0.122 RESID 10 (G): N 120.112 120.112 106.180 13.932 RESID 10 (G): C 175.031 175.031 175.779 -0.748 RESID 10 (G): CA 47.696 47.696 46.348 1.348 RESID 10 (G): H 8.386 8.386 8.166 0.220 RESID 11 (A): N 123.234 123.234 125.037 -1.803 RESID 11 (A): HA 4.159 4.159 4.180 -0.021 RESID 11 (A): C 179.909 179.909 179.784 0.125 RESID 11 (A): CA 55.624 55.624 54.863 0.761 RESID 11 (A): CB 18.158 18.158 18.488 -0.330 RESID 11 (A): H 8.392 8.392 8.100 0.292 RESID 12 (V): N 117.423 117.423 116.537 0.886 RESID 12 (V): HA 3.539 3.539 3.702 -0.163 RESID 12 (V): C 176.877 176.877 177.617 -0.740 RESID 12 (V): CA 67.683 67.683 65.311 2.372 RESID 12 (V): CB 32.070 32.070 31.047 1.023 RESID 12 (V): H 7.932 7.932 7.741 0.191 RESID 13 (V): N 117.519 117.519 120.148 -2.629 RESID 13 (V): HA 3.499 3.499 3.584 -0.085 RESID 13 (V): C 177.998 177.998 178.019 -0.021 RESID 13 (V): CA 67.952 67.952 66.552 1.400 RESID 13 (V): CB 32.216 32.216 31.250 0.966 RESID 13 (V): H 7.679 7.679 7.838 -0.159 RESID 14 (G): N 122.695 122.695 106.733 15.962 RESID 14 (G): C 175.640 175.640 176.152 -0.512 RESID 14 (G): CA 47.493 47.493 47.225 0.268 RESID 14 (G): H 9.134 9.134 8.193 0.941 RESID 15 (G): N 128.047 128.047 110.754 17.293 RESID 15 (G): C 175.562 175.562 176.163 -0.601 RESID 15 (G): CA 47.876 47.876 46.550 1.326 RESID 15 (G): H 8.635 8.635 7.810 0.825 RESID 16 (L): N 121.900 121.900 120.292 1.608 RESID 16 (L): HA 4.096 4.096 4.425 -0.329 RESID 16 (L): C 179.090 179.090 179.018 0.072 RESID 16 (L): CA 58.910 58.910 57.695 1.215 RESID 16 (L): CB 42.543 42.543 41.204 1.339 RESID 16 (L): H 8.137 8.137 7.844 0.293 RESID 17 (G): N 122.360 122.360 107.402 14.958 RESID 17 (G): C 175.280 175.280 175.890 -0.610 RESID 17 (G): CA 48.659 48.659 47.112 1.547 RESID 17 (G): H 8.412 8.412 8.725 -0.313 RESID 18 (G): N 126.401 126.401 109.066 17.335 RESID 18 (G): C 175.418 175.418 174.880 0.538 RESID 18 (G): CA 48.225 48.225 46.470 1.755 RESID 18 (G): H 9.719 9.719 7.983 1.736 RESID 19 (Y): N 123.066 123.066 123.310 -0.244 RESID 19 (Y): HA 4.093 4.093 4.296 -0.203 RESID 19 (Y): C 179.066 179.066 177.407 1.659 RESID 19 (Y): CA 62.680 62.680 59.131 3.549 RESID 19 (Y): CB 39.781 39.781 38.578 1.203 RESID 19 (Y): H 8.690 8.690 7.715 0.975 RESID 20 (M): N 119.540 119.540 117.906 1.634 RESID 20 (M): HA 3.980 3.980 3.679 0.301 RESID 20 (M): C 178.549 178.549 178.255 0.294 RESID 20 (M): CA 59.630 59.630 59.265 0.365 RESID 20 (M): CB 32.807 32.807 31.790 1.017 RESID 20 (M): H 8.367 8.367 7.765 0.602 RESID 21 (L): N 119.740 119.740 119.275 0.465 RESID 21 (L): HA 4.111 4.111 4.147 -0.036 RESID 21 (L): C 178.592 178.592 179.784 -1.192 RESID 21 (L): CA 58.791 58.791 57.315 1.476 RESID 21 (L): CB 43.000 43.000 40.506 2.494 RESID 21 (L): H 8.329 8.329 7.962 0.367 RESID 22 (G): N 123.469 123.469 107.262 16.207 RESID 22 (G): C 174.857 174.857 175.943 -1.086 RESID 22 (G): CA 47.693 47.693 47.046 0.647 RESID 22 (G): H 9.027 9.027 7.732 1.295 RESID 23 (S): N 114.334 114.334 117.277 -2.943 RESID 23 (S): HA 3.975 3.975 4.332 -0.357 RESID 23 (S): C 175.751 175.751 176.669 -0.918 RESID 23 (S): CA 60.879 60.879 60.944 -0.065 RESID 23 (S): CB 63.977 63.977 63.329 0.648 RESID 23 (S): H 7.893 7.893 8.611 -0.718 RESID 24 (A): N 123.192 123.192 125.837 -2.645 RESID 24 (A): HA 4.175 4.175 4.141 0.034 RESID 24 (A): C 178.717 178.717 178.884 -0.167 RESID 24 (A): CA 54.613 54.613 54.629 -0.016 RESID 24 (A): CB 19.523 19.523 18.502 1.021 RESID 24 (A): H 7.579 7.579 8.507 -0.928 RESID 25 (M): N 115.187 115.187 116.456 -1.269 RESID 25 (M): HA 4.418 4.418 4.335 0.083 RESID 25 (M): C 176.479 176.479 178.072 -1.593 RESID 25 (M): CA 56.754 56.754 57.827 -1.073 RESID 25 (M): CB 28.852 28.852 33.160 -4.308 RESID 25 (M): H 7.905 7.905 7.816 0.089 RESID 26 (S): N 124.236 124.236 114.956 9.280 RESID 26 (S): HA 4.419 4.419 4.334 0.085 RESID 26 (S): C 173.350 173.350 174.480 -1.130 RESID 26 (S): CA 59.343 59.343 60.386 -1.043 RESID 26 (S): CB 62.573 62.573 63.913 -1.340 RESID 26 (S): H 7.710 7.710 7.773 -0.063 N HA C CA CB H RESID 3 (M): 1.819 -0.165 -0.052 1.637 2.168 -0.086 RESID 4 (A): -1.532 -0.176 -0.777 1.171 0.832 0.662 RESID 5 (G): 14.360 ----- -1.345 1.856 ----- 0.502 RESID 6 (A): -0.621 0.136 -0.169 1.593 1.087 0.130 RESID 7 (A): -1.217 -0.217 -1.285 1.025 0.442 0.386 RESID 8 (A): -2.647 -0.047 -0.624 1.205 0.300 0.375 RESID 9 (A): -1.222 -0.266 -0.275 1.013 0.483 -0.122 RESID 10 (G): 13.932 ----- -0.748 1.348 ----- 0.220 RESID 11 (A): -1.803 -0.021 0.125 0.761 -0.330 0.292 RESID 12 (V): 0.886 -0.163 -0.740 2.372 1.023 0.191 RESID 13 (V): -2.629 -0.085 -0.021 1.400 0.966 -0.159 RESID 14 (G): 15.962 ----- -0.512 0.268 ----- 0.941 RESID 15 (G): 17.293 ----- -0.601 1.326 ----- 0.825 RESID 16 (L): 1.608 -0.329 0.072 1.215 1.339 0.293 RESID 17 (G): 14.958 ----- -0.610 1.547 ----- -0.313 RESID 18 (G): 17.335 ----- 0.538 1.755 ----- 1.736 RESID 19 (Y): -0.244 -0.203 1.659 3.549 1.203 0.975 RESID 20 (M): 1.634 0.301 0.294 0.365 1.017 0.602 RESID 21 (L): 0.465 -0.036 -1.192 1.476 2.494 0.367 RESID 22 (G): 16.207 ----- -1.086 0.647 ----- 1.295 RESID 23 (S): -2.943 -0.357 -0.918 -0.065 0.648 -0.718 RESID 24 (A): -2.645 0.034 -0.167 -0.016 1.021 -0.928 RESID 25 (M): -1.269 0.083 -1.593 -1.073 -4.308 0.089 RESID 26 (S): 9.280 0.085 -1.130 -1.043 -1.340 -0.063 DATA CS_STAT_INFO N RMS: 8.843 ppm Count: 24 Average Difference: -4.457 +/- 7.802 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 31 Average Difference: 0.035 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 25 Average Difference: 0.417 +/- 0.744 ppm DATA CS_STAT_INFO CA RMS: 1.467 ppm Count: 25 Average Difference: -1.092 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 1.523 ppm Count: 18 Average Difference: -0.530 +/- 1.469 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 24 Average Difference: -0.312 +/- 0.595 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.313 4.313 4.632 -0.319 RESID 2 (H): C 177.032 177.032 176.056 0.976 RESID 2 (H): CA 59.353 59.353 56.730 2.623 RESID 2 (H): CB 30.556 30.556 28.868 1.688 RESID 3 (M): N 118.797 118.797 118.195 0.602 RESID 3 (M): HA 4.116 4.116 4.111 0.005 RESID 3 (M): C 177.497 177.497 177.910 -0.413 RESID 3 (M): CA 59.361 59.361 57.757 1.604 RESID 3 (M): CB 33.826 33.826 31.339 2.487 RESID 3 (M): H 8.055 8.055 8.127 -0.072 RESID 4 (A): N 120.454 120.454 122.024 -1.570 RESID 4 (A): HA 3.965 3.965 4.165 -0.200 RESID 4 (A): C 178.892 178.892 179.734 -0.842 RESID 4 (A): CA 56.051 56.051 54.922 1.129 RESID 4 (A): CB 18.804 18.804 18.011 0.793 RESID 4 (A): H 8.279 8.279 7.664 0.615 RESID 5 (G): N 121.085 121.085 106.873 14.212 RESID 5 (G): C 174.212 174.212 175.706 -1.494 RESID 5 (G): CA 47.970 47.970 46.283 1.687 RESID 5 (G): H 8.478 8.478 8.144 0.334 RESID 6 (A): N 123.200 123.200 123.987 -0.787 RESID 6 (A): HA 4.245 4.245 4.130 0.115 RESID 6 (A): C 179.297 179.297 179.468 -0.171 RESID 6 (A): CA 56.301 56.301 54.720 1.581 RESID 6 (A): CB 19.467 19.467 18.291 1.176 RESID 6 (A): H 8.005 8.005 8.079 -0.074 RESID 7 (A): N 119.489 119.489 120.712 -1.223 RESID 7 (A): HA 3.863 3.863 4.066 -0.203 RESID 7 (A): C 178.133 178.133 179.423 -1.290 RESID 7 (A): CA 55.720 55.720 54.685 1.034 RESID 7 (A): CB 18.785 18.785 18.340 0.445 RESID 7 (A): H 8.315 8.315 7.934 0.381 RESID 8 (A): N 118.612 118.612 121.273 -2.661 RESID 8 (A): HA 3.988 3.988 4.045 -0.057 RESID 8 (A): C 178.857 178.857 179.492 -0.635 RESID 8 (A): CA 56.089 56.089 54.898 1.190 RESID 8 (A): CB 18.637 18.637 18.358 0.279 RESID 8 (A): H 8.294 8.294 7.945 0.349 RESID 9 (A): N 118.968 118.968 120.199 -1.231 RESID 9 (A): HA 3.861 3.861 4.133 -0.272 RESID 9 (A): C 179.548 179.548 179.824 -0.276 RESID 9 (A): CA 55.890 55.890 54.883 1.007 RESID 9 (A): CB 18.986 18.986 18.510 0.476 RESID 9 (A): H 8.029 8.029 8.175 -0.146 RESID 10 (G): N 120.112 120.112 106.177 13.935 RESID 10 (G): C 175.031 175.031 175.773 -0.742 RESID 10 (G): CA 47.696 47.696 46.342 1.354 RESID 10 (G): H 8.386 8.386 8.165 0.221 RESID 11 (A): N 123.234 123.234 125.031 -1.797 RESID 11 (A): HA 4.159 4.159 4.179 -0.020 RESID 11 (A): C 179.909 179.909 179.782 0.127 RESID 11 (A): CA 55.624 55.624 54.858 0.766 RESID 11 (A): CB 18.158 18.158 18.488 -0.330 RESID 11 (A): H 8.392 8.392 8.098 0.294 RESID 12 (V): N 117.423 117.423 116.582 0.841 RESID 12 (V): HA 3.539 3.539 3.726 -0.187 RESID 12 (V): C 176.877 176.877 177.796 -0.919 RESID 12 (V): CA 67.683 67.683 65.338 2.345 RESID 12 (V): CB 32.070 32.070 30.959 1.111 RESID 12 (V): H 7.932 7.932 7.734 0.198 RESID 13 (V): N 117.519 117.519 120.381 -2.862 RESID 13 (V): HA 3.499 3.499 3.676 -0.177 RESID 13 (V): C 177.998 177.998 178.078 -0.080 RESID 13 (V): CA 67.952 67.952 66.591 1.361 RESID 13 (V): CB 32.216 32.216 30.998 1.218 RESID 13 (V): H 7.679 7.679 7.868 -0.189 RESID 14 (G): N 122.695 122.695 106.819 15.876 RESID 14 (G): C 175.640 175.640 176.273 -0.633 RESID 14 (G): CA 47.493 47.493 47.269 0.224 RESID 14 (G): H 9.134 9.134 8.215 0.919 RESID 15 (G): N 128.047 128.047 110.749 17.298 RESID 15 (G): C 175.562 175.562 176.161 -0.599 RESID 15 (G): CA 47.876 47.876 46.548 1.328 RESID 15 (G): H 8.635 8.635 7.806 0.829 RESID 16 (L): N 121.900 121.900 120.290 1.610 RESID 16 (L): HA 4.096 4.096 4.423 -0.327 RESID 16 (L): C 179.090 179.090 179.015 0.075 RESID 16 (L): CA 58.910 58.910 57.694 1.216 RESID 16 (L): CB 42.543 42.543 41.203 1.340 RESID 16 (L): H 8.137 8.137 7.841 0.296 RESID 17 (G): N 122.360 122.360 107.396 14.964 RESID 17 (G): C 175.280 175.280 175.892 -0.612 RESID 17 (G): CA 48.659 48.659 47.109 1.550 RESID 17 (G): H 8.412 8.412 8.722 -0.310 RESID 18 (G): N 126.401 126.401 109.077 17.324 RESID 18 (G): C 175.418 175.418 174.878 0.540 RESID 18 (G): CA 48.225 48.225 46.471 1.754 RESID 18 (G): H 9.719 9.719 7.981 1.738 RESID 19 (Y): N 123.066 123.066 123.313 -0.247 RESID 19 (Y): HA 4.093 4.093 4.294 -0.201 RESID 19 (Y): C 179.066 179.066 177.411 1.655 RESID 19 (Y): CA 62.680 62.680 59.135 3.545 RESID 19 (Y): CB 39.781 39.781 38.574 1.207 RESID 19 (Y): H 8.690 8.690 7.713 0.977 RESID 20 (M): N 119.540 119.540 117.891 1.649 RESID 20 (M): HA 3.980 3.980 3.679 0.301 RESID 20 (M): C 178.549 178.549 178.248 0.301 RESID 20 (M): CA 59.630 59.630 59.258 0.372 RESID 20 (M): CB 32.807 32.807 31.789 1.018 RESID 20 (M): H 8.367 8.367 7.766 0.601 RESID 21 (L): N 119.740 119.740 119.316 0.424 RESID 21 (L): HA 4.111 4.111 4.150 -0.039 RESID 21 (L): C 178.592 178.592 179.779 -1.187 RESID 21 (L): CA 58.791 58.791 57.213 1.578 RESID 21 (L): CB 43.000 43.000 40.472 2.528 RESID 21 (L): H 8.329 8.329 7.963 0.366 RESID 22 (G): N 123.469 123.469 107.289 16.180 RESID 22 (G): C 174.857 174.857 176.339 -1.482 RESID 22 (G): CA 47.693 47.693 47.076 0.617 RESID 22 (G): H 9.027 9.027 7.747 1.280 RESID 23 (S): N 114.334 114.334 117.771 -3.437 RESID 23 (S): HA 3.975 3.975 4.290 -0.315 RESID 23 (S): C 175.751 175.751 176.360 -0.609 RESID 23 (S): CA 60.879 60.879 61.098 -0.219 RESID 23 (S): CB 63.977 63.977 63.209 0.768 RESID 23 (S): H 7.893 7.893 8.612 -0.719 RESID 24 (A): N 123.192 123.192 125.224 -2.032 RESID 24 (A): HA 4.175 4.175 4.116 0.059 RESID 24 (A): C 178.717 178.717 179.004 -0.287 RESID 24 (A): CA 54.613 54.613 54.866 -0.253 RESID 24 (A): CB 19.523 19.523 18.225 1.298 RESID 24 (A): H 7.579 7.579 8.422 -0.843 RESID 25 (M): N 115.187 115.187 116.800 -1.613 RESID 25 (M): HA 4.418 4.418 4.375 0.043 RESID 25 (M): C 176.479 176.479 178.015 -1.536 RESID 25 (M): CA 56.754 56.754 57.429 -0.675 RESID 25 (M): CB 28.852 28.852 32.540 -3.688 RESID 25 (M): H 7.905 7.905 7.672 0.233 RESID 26 (S): N 124.236 124.236 114.740 9.496 RESID 26 (S): HA 4.419 4.419 4.296 0.123 RESID 26 (S): C 173.350 173.350 174.581 -1.231 RESID 26 (S): CA 59.343 59.343 59.987 -0.644 RESID 26 (S): CB 62.573 62.573 64.032 -1.459 RESID 26 (S): H 7.710 7.710 7.689 0.021 N HA C CA CB H RESID 3 (M): 0.602 0.005 -0.413 1.604 2.487 -0.072 RESID 4 (A): -1.570 -0.200 -0.842 1.129 0.793 0.615 RESID 5 (G): 14.212 ----- -1.494 1.687 ----- 0.334 RESID 6 (A): -0.787 0.115 -0.171 1.581 1.176 -0.074 RESID 7 (A): -1.223 -0.203 -1.290 1.034 0.445 0.381 RESID 8 (A): -2.661 -0.057 -0.635 1.190 0.279 0.349 RESID 9 (A): -1.231 -0.272 -0.276 1.007 0.476 -0.146 RESID 10 (G): 13.935 ----- -0.742 1.354 ----- 0.221 RESID 11 (A): -1.797 -0.020 0.127 0.766 -0.330 0.294 RESID 12 (V): 0.841 -0.187 -0.919 2.345 1.111 0.198 RESID 13 (V): -2.862 -0.177 -0.080 1.361 1.218 -0.189 RESID 14 (G): 15.876 ----- -0.633 0.224 ----- 0.919 RESID 15 (G): 17.298 ----- -0.599 1.328 ----- 0.829 RESID 16 (L): 1.610 -0.327 0.075 1.216 1.340 0.296 RESID 17 (G): 14.964 ----- -0.612 1.550 ----- -0.310 RESID 18 (G): 17.324 ----- 0.540 1.754 ----- 1.738 RESID 19 (Y): -0.247 -0.201 1.655 3.545 1.207 0.977 RESID 20 (M): 1.649 0.301 0.301 0.372 1.018 0.601 RESID 21 (L): 0.424 -0.039 -1.187 1.578 2.528 0.366 RESID 22 (G): 16.180 ----- -1.482 0.617 ----- 1.280 RESID 23 (S): -3.437 -0.315 -0.609 -0.219 0.768 -0.719 RESID 24 (A): -2.032 0.059 -0.287 -0.253 1.298 -0.843 RESID 25 (M): -1.613 0.043 -1.536 -0.675 -3.688 0.233 RESID 26 (S): 9.496 0.123 -1.231 -0.644 -1.459 0.021 DATA CS_STAT_INFO N RMS: 8.835 ppm Count: 24 Average Difference: -4.373 +/- 7.842 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 31 Average Difference: 0.042 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 25 Average Difference: 0.455 +/- 0.782 ppm DATA CS_STAT_INFO CA RMS: 1.479 ppm Count: 25 Average Difference: -1.123 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 1.547 ppm Count: 18 Average Difference: -0.686 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 24 Average Difference: -0.304 +/- 0.586 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.313 4.313 4.511 -0.199 RESID 2 (H): C 177.032 177.032 176.713 0.319 RESID 2 (H): CA 59.353 59.353 56.455 2.898 RESID 2 (H): CB 30.556 30.556 29.906 0.650 RESID 3 (M): N 118.797 118.797 119.941 -1.144 RESID 3 (M): HA 4.116 4.116 4.206 -0.090 RESID 3 (M): C 177.497 177.497 177.421 0.076 RESID 3 (M): CA 59.361 59.361 57.982 1.379 RESID 3 (M): CB 33.826 33.826 32.400 1.426 RESID 3 (M): H 8.055 8.055 8.196 -0.141 RESID 4 (A): N 120.454 120.454 120.669 -0.215 RESID 4 (A): HA 3.965 3.965 4.170 -0.205 RESID 4 (A): C 178.892 178.892 179.610 -0.718 RESID 4 (A): CA 56.051 56.051 54.792 1.259 RESID 4 (A): CB 18.804 18.804 18.183 0.621 RESID 4 (A): H 8.279 8.279 7.726 0.553 RESID 5 (G): N 121.085 121.085 106.849 14.236 RESID 5 (G): C 174.212 174.212 175.713 -1.501 RESID 5 (G): CA 47.970 47.970 46.340 1.630 RESID 5 (G): H 8.478 8.478 8.114 0.364 RESID 6 (A): N 123.200 123.200 124.109 -0.909 RESID 6 (A): HA 4.245 4.245 4.178 0.067 RESID 6 (A): C 179.297 179.297 179.530 -0.233 RESID 6 (A): CA 56.301 56.301 54.786 1.515 RESID 6 (A): CB 19.467 19.467 18.432 1.035 RESID 6 (A): H 8.005 8.005 8.323 -0.318 RESID 7 (A): N 119.489 119.489 120.788 -1.299 RESID 7 (A): HA 3.863 3.863 4.103 -0.240 RESID 7 (A): C 178.133 178.133 179.452 -1.319 RESID 7 (A): CA 55.720 55.720 54.733 0.988 RESID 7 (A): CB 18.785 18.785 18.379 0.406 RESID 7 (A): H 8.315 8.315 8.025 0.290 RESID 8 (A): N 118.612 118.612 121.292 -2.680 RESID 8 (A): HA 3.988 3.988 4.060 -0.072 RESID 8 (A): C 178.857 178.857 179.499 -0.642 RESID 8 (A): CA 56.089 56.089 54.919 1.169 RESID 8 (A): CB 18.637 18.637 18.373 0.264 RESID 8 (A): H 8.294 8.294 8.004 0.290 RESID 9 (A): N 118.968 118.968 120.231 -1.263 RESID 9 (A): HA 3.861 3.861 4.136 -0.275 RESID 9 (A): C 179.548 179.548 179.842 -0.294 RESID 9 (A): CA 55.890 55.890 54.901 0.989 RESID 9 (A): CB 18.986 18.986 18.510 0.476 RESID 9 (A): H 8.029 8.029 8.185 -0.156 RESID 10 (G): N 120.112 120.112 106.180 13.932 RESID 10 (G): C 175.031 175.031 175.786 -0.755 RESID 10 (G): CA 47.696 47.696 46.344 1.352 RESID 10 (G): H 8.386 8.386 8.181 0.205 RESID 11 (A): N 123.234 123.234 124.961 -1.727 RESID 11 (A): HA 4.159 4.159 4.215 -0.056 RESID 11 (A): C 179.909 179.909 179.853 0.056 RESID 11 (A): CA 55.624 55.624 54.952 0.672 RESID 11 (A): CB 18.158 18.158 18.468 -0.310 RESID 11 (A): H 8.392 8.392 8.141 0.251 RESID 12 (V): N 117.423 117.423 116.271 1.152 RESID 12 (V): HA 3.539 3.539 3.758 -0.219 RESID 12 (V): C 176.877 176.877 177.848 -0.971 RESID 12 (V): CA 67.683 67.683 65.837 1.846 RESID 12 (V): CB 32.070 32.070 30.656 1.414 RESID 12 (V): H 7.932 7.932 7.844 0.088 RESID 13 (V): N 117.519 117.519 120.317 -2.798 RESID 13 (V): HA 3.499 3.499 3.733 -0.234 RESID 13 (V): C 177.998 177.998 178.284 -0.286 RESID 13 (V): CA 67.952 67.952 65.570 2.382 RESID 13 (V): CB 32.216 32.216 30.456 1.760 RESID 13 (V): H 7.679 7.679 7.922 -0.243 RESID 14 (G): N 122.695 122.695 106.936 15.759 RESID 14 (G): C 175.640 175.640 176.305 -0.665 RESID 14 (G): CA 47.493 47.493 47.290 0.203 RESID 14 (G): H 9.134 9.134 8.240 0.894 RESID 15 (G): N 128.047 128.047 110.756 17.291 RESID 15 (G): C 175.562 175.562 176.166 -0.604 RESID 15 (G): CA 47.876 47.876 46.553 1.323 RESID 15 (G): H 8.635 8.635 7.810 0.825 RESID 16 (L): N 121.900 121.900 120.294 1.606 RESID 16 (L): HA 4.096 4.096 4.425 -0.329 RESID 16 (L): C 179.090 179.090 179.018 0.072 RESID 16 (L): CA 58.910 58.910 57.698 1.212 RESID 16 (L): CB 42.543 42.543 41.204 1.339 RESID 16 (L): H 8.137 8.137 7.851 0.286 RESID 17 (G): N 122.360 122.360 107.405 14.955 RESID 17 (G): C 175.280 175.280 175.891 -0.611 RESID 17 (G): CA 48.659 48.659 47.112 1.547 RESID 17 (G): H 8.412 8.412 8.724 -0.312 RESID 18 (G): N 126.401 126.401 109.071 17.330 RESID 18 (G): C 175.418 175.418 174.881 0.537 RESID 18 (G): CA 48.225 48.225 46.472 1.752 RESID 18 (G): H 9.719 9.719 7.985 1.734 RESID 19 (Y): N 123.066 123.066 123.313 -0.247 RESID 19 (Y): HA 4.093 4.093 4.295 -0.202 RESID 19 (Y): C 179.066 179.066 177.411 1.655 RESID 19 (Y): CA 62.680 62.680 59.134 3.546 RESID 19 (Y): CB 39.781 39.781 38.575 1.206 RESID 19 (Y): H 8.690 8.690 7.715 0.975 RESID 20 (M): N 119.540 119.540 117.945 1.595 RESID 20 (M): HA 3.980 3.980 3.668 0.312 RESID 20 (M): C 178.549 178.549 178.365 0.184 RESID 20 (M): CA 59.630 59.630 59.323 0.307 RESID 20 (M): CB 32.807 32.807 31.671 1.136 RESID 20 (M): H 8.367 8.367 7.824 0.543 RESID 21 (L): N 119.740 119.740 119.483 0.257 RESID 21 (L): HA 4.111 4.111 4.084 0.027 RESID 21 (L): C 178.592 178.592 179.464 -0.872 RESID 21 (L): CA 58.791 58.791 57.857 0.934 RESID 21 (L): CB 43.000 43.000 41.109 1.891 RESID 21 (L): H 8.329 8.329 7.949 0.380 RESID 22 (G): N 123.469 123.469 107.394 16.075 RESID 22 (G): C 174.857 174.857 176.604 -1.747 RESID 22 (G): CA 47.693 47.693 47.199 0.494 RESID 22 (G): H 9.027 9.027 7.704 1.323 RESID 23 (S): N 114.334 114.334 117.663 -3.329 RESID 23 (S): HA 3.975 3.975 4.414 -0.439 RESID 23 (S): C 175.751 175.751 176.665 -0.914 RESID 23 (S): CA 60.879 60.879 61.102 -0.223 RESID 23 (S): CB 63.977 63.977 63.125 0.852 RESID 23 (S): H 7.893 7.893 8.605 -0.712 RESID 24 (A): N 123.192 123.192 124.305 -1.113 RESID 24 (A): HA 4.175 4.175 4.131 0.044 RESID 24 (A): C 178.717 178.717 178.871 -0.154 RESID 24 (A): CA 54.613 54.613 54.913 -0.300 RESID 24 (A): CB 19.523 19.523 18.389 1.134 RESID 24 (A): H 7.579 7.579 8.256 -0.677 RESID 25 (M): N 115.187 115.187 116.036 -0.849 RESID 25 (M): HA 4.418 4.418 4.346 0.072 RESID 25 (M): C 176.479 176.479 178.499 -2.020 RESID 25 (M): CA 56.754 56.754 57.862 -1.108 RESID 25 (M): CB 28.852 28.852 33.034 -4.182 RESID 25 (M): H 7.905 7.905 7.659 0.246 RESID 26 (S): N 124.236 124.236 115.548 8.688 RESID 26 (S): HA 4.419 4.419 4.323 0.096 RESID 26 (S): C 173.350 173.350 174.498 -1.148 RESID 26 (S): CA 59.343 59.343 60.022 -0.679 RESID 26 (S): CB 62.573 62.573 63.638 -1.065 RESID 26 (S): H 7.710 7.710 7.711 -0.001 N HA C CA CB H RESID 3 (M): -1.144 -0.090 0.076 1.379 1.426 -0.141 RESID 4 (A): -0.215 -0.205 -0.718 1.259 0.621 0.553 RESID 5 (G): 14.236 ----- -1.501 1.630 ----- 0.364 RESID 6 (A): -0.909 0.067 -0.233 1.515 1.035 -0.318 RESID 7 (A): -1.299 -0.240 -1.319 0.988 0.406 0.290 RESID 8 (A): -2.680 -0.072 -0.642 1.169 0.264 0.290 RESID 9 (A): -1.263 -0.275 -0.294 0.989 0.476 -0.156 RESID 10 (G): 13.932 ----- -0.755 1.352 ----- 0.205 RESID 11 (A): -1.727 -0.056 0.056 0.672 -0.310 0.251 RESID 12 (V): 1.152 -0.219 -0.971 1.846 1.414 0.088 RESID 13 (V): -2.798 -0.234 -0.286 2.382 1.760 -0.243 RESID 14 (G): 15.759 ----- -0.665 0.203 ----- 0.894 RESID 15 (G): 17.291 ----- -0.604 1.323 ----- 0.825 RESID 16 (L): 1.606 -0.329 0.072 1.212 1.339 0.286 RESID 17 (G): 14.955 ----- -0.611 1.547 ----- -0.312 RESID 18 (G): 17.330 ----- 0.537 1.752 ----- 1.734 RESID 19 (Y): -0.247 -0.202 1.655 3.546 1.206 0.975 RESID 20 (M): 1.595 0.312 0.184 0.307 1.136 0.543 RESID 21 (L): 0.257 0.027 -0.872 0.934 1.891 0.380 RESID 22 (G): 16.075 ----- -1.747 0.494 ----- 1.323 RESID 23 (S): -3.329 -0.439 -0.914 -0.223 0.852 -0.712 RESID 24 (A): -1.113 0.044 -0.154 -0.300 1.134 -0.677 RESID 25 (M): -0.849 0.072 -2.020 -1.108 -4.182 0.246 RESID 26 (S): 8.688 0.096 -1.148 -0.679 -1.065 -0.001 DATA CS_STAT_INFO N RMS: 8.768 ppm Count: 24 Average Difference: -4.388 +/- 7.754 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 31 Average Difference: 0.056 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 25 Average Difference: 0.502 +/- 0.785 ppm DATA CS_STAT_INFO CA RMS: 1.495 ppm Count: 25 Average Difference: -1.084 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 1.459 ppm Count: 18 Average Difference: -0.559 +/- 1.387 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 24 Average Difference: -0.279 +/- 0.586 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.313 4.313 4.486 -0.173 RESID 2 (H): C 177.032 177.032 176.456 0.576 RESID 2 (H): CA 59.353 59.353 56.761 2.592 RESID 2 (H): CB 30.556 30.556 29.798 0.758 RESID 3 (M): N 118.797 118.797 117.671 1.126 RESID 3 (M): HA 4.116 4.116 4.326 -0.210 RESID 3 (M): C 177.497 177.497 177.526 -0.029 RESID 3 (M): CA 59.361 59.361 57.779 1.582 RESID 3 (M): CB 33.826 33.826 31.592 2.234 RESID 3 (M): H 8.055 8.055 8.126 -0.071 RESID 4 (A): N 120.454 120.454 122.068 -1.614 RESID 4 (A): HA 3.965 3.965 4.190 -0.225 RESID 4 (A): C 178.892 178.892 179.751 -0.859 RESID 4 (A): CA 56.051 56.051 54.944 1.107 RESID 4 (A): CB 18.804 18.804 18.023 0.781 RESID 4 (A): H 8.279 8.279 7.693 0.586 RESID 5 (G): N 121.085 121.085 106.891 14.194 RESID 5 (G): C 174.212 174.212 175.718 -1.506 RESID 5 (G): CA 47.970 47.970 46.274 1.696 RESID 5 (G): H 8.478 8.478 8.162 0.316 RESID 6 (A): N 123.200 123.200 124.038 -0.838 RESID 6 (A): HA 4.245 4.245 4.167 0.078 RESID 6 (A): C 179.297 179.297 179.518 -0.221 RESID 6 (A): CA 56.301 56.301 54.779 1.522 RESID 6 (A): CB 19.467 19.467 18.428 1.039 RESID 6 (A): H 8.005 8.005 8.163 -0.158 RESID 7 (A): N 119.489 119.489 120.766 -1.277 RESID 7 (A): HA 3.863 3.863 4.102 -0.239 RESID 7 (A): C 178.133 178.133 179.444 -1.311 RESID 7 (A): CA 55.720 55.720 54.719 1.001 RESID 7 (A): CB 18.785 18.785 18.376 0.409 RESID 7 (A): H 8.315 8.315 7.997 0.318 RESID 8 (A): N 118.612 118.612 121.291 -2.679 RESID 8 (A): HA 3.988 3.988 4.054 -0.066 RESID 8 (A): C 178.857 178.857 179.498 -0.641 RESID 8 (A): CA 56.089 56.089 54.907 1.182 RESID 8 (A): CB 18.637 18.637 18.363 0.274 RESID 8 (A): H 8.294 8.294 7.964 0.330 RESID 9 (A): N 118.968 118.968 120.205 -1.237 RESID 9 (A): HA 3.861 3.861 4.134 -0.273 RESID 9 (A): C 179.548 179.548 179.829 -0.281 RESID 9 (A): CA 55.890 55.890 54.885 1.005 RESID 9 (A): CB 18.986 18.986 18.509 0.477 RESID 9 (A): H 8.029 8.029 8.181 -0.152 RESID 10 (G): N 120.112 120.112 106.189 13.923 RESID 10 (G): C 175.031 175.031 175.784 -0.753 RESID 10 (G): CA 47.696 47.696 46.353 1.343 RESID 10 (G): H 8.386 8.386 8.180 0.206 RESID 11 (A): N 123.234 123.234 125.170 -1.936 RESID 11 (A): HA 4.159 4.159 4.182 -0.023 RESID 11 (A): C 179.909 179.909 179.734 0.175 RESID 11 (A): CA 55.624 55.624 54.776 0.848 RESID 11 (A): CB 18.158 18.158 18.420 -0.262 RESID 11 (A): H 8.392 8.392 8.080 0.312 RESID 12 (V): N 117.423 117.423 115.780 1.643 RESID 12 (V): HA 3.539 3.539 3.606 -0.067 RESID 12 (V): C 176.877 176.877 177.742 -0.865 RESID 12 (V): CA 67.683 67.683 66.024 1.659 RESID 12 (V): CB 32.070 32.070 31.505 0.565 RESID 12 (V): H 7.932 7.932 7.725 0.207 RESID 13 (V): N 117.519 117.519 120.362 -2.843 RESID 13 (V): HA 3.499 3.499 3.618 -0.119 RESID 13 (V): C 177.998 177.998 178.049 -0.051 RESID 13 (V): CA 67.952 67.952 66.975 0.977 RESID 13 (V): CB 32.216 32.216 31.456 0.760 RESID 13 (V): H 7.679 7.679 7.855 -0.176 RESID 14 (G): N 122.695 122.695 106.686 16.009 RESID 14 (G): C 175.640 175.640 176.184 -0.544 RESID 14 (G): CA 47.493 47.493 47.230 0.263 RESID 14 (G): H 9.134 9.134 8.180 0.954 RESID 15 (G): N 128.047 128.047 110.756 17.291 RESID 15 (G): C 175.562 175.562 176.164 -0.602 RESID 15 (G): CA 47.876 47.876 46.551 1.325 RESID 15 (G): H 8.635 8.635 7.811 0.824 RESID 16 (L): N 121.900 121.900 120.291 1.609 RESID 16 (L): HA 4.096 4.096 4.425 -0.329 RESID 16 (L): C 179.090 179.090 179.018 0.072 RESID 16 (L): CA 58.910 58.910 57.694 1.216 RESID 16 (L): CB 42.543 42.543 41.205 1.338 RESID 16 (L): H 8.137 8.137 7.844 0.293 RESID 17 (G): N 122.360 122.360 107.402 14.958 RESID 17 (G): C 175.280 175.280 175.890 -0.610 RESID 17 (G): CA 48.659 48.659 47.108 1.552 RESID 17 (G): H 8.412 8.412 8.725 -0.313 RESID 18 (G): N 126.401 126.401 109.074 17.327 RESID 18 (G): C 175.418 175.418 174.882 0.536 RESID 18 (G): CA 48.225 48.225 46.471 1.754 RESID 18 (G): H 9.719 9.719 7.984 1.735 RESID 19 (Y): N 123.066 123.066 123.303 -0.237 RESID 19 (Y): HA 4.093 4.093 4.295 -0.202 RESID 19 (Y): C 179.066 179.066 177.409 1.657 RESID 19 (Y): CA 62.680 62.680 59.130 3.550 RESID 19 (Y): CB 39.781 39.781 38.577 1.204 RESID 19 (Y): H 8.690 8.690 7.713 0.977 RESID 20 (M): N 119.540 119.540 117.901 1.639 RESID 20 (M): HA 3.980 3.980 3.678 0.302 RESID 20 (M): C 178.549 178.549 178.259 0.290 RESID 20 (M): CA 59.630 59.630 59.264 0.366 RESID 20 (M): CB 32.807 32.807 31.786 1.021 RESID 20 (M): H 8.367 8.367 7.763 0.604 RESID 21 (L): N 119.740 119.740 119.300 0.440 RESID 21 (L): HA 4.111 4.111 4.140 -0.029 RESID 21 (L): C 178.592 178.592 179.770 -1.178 RESID 21 (L): CA 58.791 58.791 57.425 1.366 RESID 21 (L): CB 43.000 43.000 40.564 2.436 RESID 21 (L): H 8.329 8.329 7.962 0.367 RESID 22 (G): N 123.469 123.469 107.313 16.156 RESID 22 (G): C 174.857 174.857 176.392 -1.535 RESID 22 (G): CA 47.693 47.693 47.086 0.607 RESID 22 (G): H 9.027 9.027 7.757 1.270 RESID 23 (S): N 114.334 114.334 117.735 -3.401 RESID 23 (S): HA 3.975 3.975 4.334 -0.359 RESID 23 (S): C 175.751 175.751 176.591 -0.840 RESID 23 (S): CA 60.879 60.879 61.393 -0.514 RESID 23 (S): CB 63.977 63.977 63.340 0.637 RESID 23 (S): H 7.893 7.893 8.599 -0.706 RESID 24 (A): N 123.192 123.192 125.209 -2.017 RESID 24 (A): HA 4.175 4.175 4.086 0.089 RESID 24 (A): C 178.717 178.717 178.926 -0.209 RESID 24 (A): CA 54.613 54.613 54.587 0.025 RESID 24 (A): CB 19.523 19.523 18.377 1.146 RESID 24 (A): H 7.579 7.579 8.281 -0.702 RESID 25 (M): N 115.187 115.187 116.487 -1.300 RESID 25 (M): HA 4.418 4.418 4.261 0.157 RESID 25 (M): C 176.479 176.479 178.092 -1.613 RESID 25 (M): CA 56.754 56.754 57.437 -0.683 RESID 25 (M): CB 28.852 28.852 33.396 -4.544 RESID 25 (M): H 7.905 7.905 7.546 0.359 RESID 26 (S): N 124.236 124.236 114.902 9.334 RESID 26 (S): HA 4.419 4.419 4.323 0.096 RESID 26 (S): C 173.350 173.350 175.322 -1.972 RESID 26 (S): CA 59.343 59.343 59.865 -0.522 RESID 26 (S): CB 62.573 62.573 63.707 -1.134 RESID 26 (S): H 7.710 7.710 7.562 0.148 N HA C CA CB H RESID 3 (M): 1.126 -0.210 -0.029 1.582 2.234 -0.071 RESID 4 (A): -1.614 -0.225 -0.859 1.107 0.781 0.586 RESID 5 (G): 14.194 ----- -1.506 1.696 ----- 0.316 RESID 6 (A): -0.838 0.078 -0.221 1.522 1.039 -0.158 RESID 7 (A): -1.277 -0.239 -1.311 1.001 0.409 0.318 RESID 8 (A): -2.679 -0.066 -0.641 1.182 0.274 0.330 RESID 9 (A): -1.237 -0.273 -0.281 1.005 0.477 -0.152 RESID 10 (G): 13.923 ----- -0.753 1.343 ----- 0.206 RESID 11 (A): -1.936 -0.023 0.175 0.848 -0.262 0.312 RESID 12 (V): 1.643 -0.067 -0.865 1.659 0.565 0.207 RESID 13 (V): -2.843 -0.119 -0.051 0.977 0.760 -0.176 RESID 14 (G): 16.009 ----- -0.544 0.263 ----- 0.954 RESID 15 (G): 17.291 ----- -0.602 1.325 ----- 0.824 RESID 16 (L): 1.609 -0.329 0.072 1.216 1.338 0.293 RESID 17 (G): 14.958 ----- -0.610 1.552 ----- -0.313 RESID 18 (G): 17.327 ----- 0.536 1.754 ----- 1.735 RESID 19 (Y): -0.237 -0.202 1.657 3.550 1.204 0.977 RESID 20 (M): 1.639 0.302 0.290 0.366 1.021 0.604 RESID 21 (L): 0.440 -0.029 -1.178 1.366 2.436 0.367 RESID 22 (G): 16.156 ----- -1.535 0.607 ----- 1.270 RESID 23 (S): -3.401 -0.359 -0.840 -0.514 0.637 -0.706 RESID 24 (A): -2.017 0.089 -0.209 0.025 1.146 -0.702 RESID 25 (M): -1.300 0.157 -1.613 -0.683 -4.544 0.359 RESID 26 (S): 9.334 0.096 -1.972 -0.522 -1.134 0.148 DATA CS_STAT_INFO N RMS: 8.839 ppm Count: 24 Average Difference: -4.428 +/- 7.814 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 31 Average Difference: 0.039 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 25 Average Difference: 0.493 +/- 0.817 ppm DATA CS_STAT_INFO CA RMS: 1.415 ppm Count: 25 Average Difference: -1.073 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 1.538 ppm Count: 18 Average Difference: -0.508 +/- 1.494 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 24 Average Difference: -0.314 +/- 0.573 ppm